From 3e34394fd5dde2d7b94165e86175eb49ceb46172 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Tue, 15 Mar 2022 15:56:22 +0100 Subject: [PATCH] Revert changes to MoNA offline database from 1a26a9a to fix #90 --- .../src/main/resources/MoNA-export-LC-MS.mb | 921033 +++++++++++++++ 1 file changed, 921033 insertions(+) diff --git a/MetFragLib/src/main/resources/MoNA-export-LC-MS.mb b/MetFragLib/src/main/resources/MoNA-export-LC-MS.mb index 86360536..04d14035 100644 --- a/MetFragLib/src/main/resources/MoNA-export-LC-MS.mb +++ b/MetFragLib/src/main/resources/MoNA-export-LC-MS.mb @@ -2,6 +2,8 @@ # InChI = InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H # InChIKey = VQHYLDCFBWAPDZ-IPSCQJQJSA-N # IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 # MSLevel = MS2 # IonizedPrecursorMass = 1505.30 # NumPeaks = 9 @@ -15,3 +17,921034 @@ 532.8 27.657935 533.6 8.57473 694.5 4.322034 + +# SampleName = 3-Man2GlcNAc +# InChI = InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H +# InChIKey = NNISLDGFPWIBDF-NGHSNJJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148797.13995999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 695.00 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 6.519798 +370.8 100 +371.3 10.561626 +486.8 3.080719 +532 6.852309 +532.7 41.299495 +533.3 4.594055 +693.9 4.992363 +694.5 23.252262 +695.3 11.375867 + +# SampleName = 11-alpha-Acetoxyprogesterone +# InChI = InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3 +# InChIKey = IWRPVTXREVYBHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0644959999931416 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.2374 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100001001111001000100011010111011010110101100111000000000000000000000000000 +121.0635 69.318182 +133.0987 55.681818 +145.1055 26.136364 +155.0831 31.818182 +157.0954 30.681818 +159.1117 37.5 +161.1334 22.727273 +171.1165 29.545455 +173.1277 28.409091 +175.1049 38.636364 +177.1306 30.681818 +197.1287 27.272727 +211.1431 52.272727 +213.1603 27.272727 +235.1432 23.863636 +239.1426 25 +253.1954 63.636364 +269.1846 23.863636 +277.1922 32.954545 +277.2129 22.727273 +285.1851 28.409091 +295.2032 100 +313.2117 100 + +# SampleName = Sennoside +# InChI = InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) +# InChIKey = IPQVTOJGNYVQEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.1848 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +185.0356 10.47619 +454.0844 100 +454.1223 10.47619 +885.1773 95.714286 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +111.0443 4.229707 +115.0544 2.580698 +119.0492 10.17026 +123.0442 79.890341 +124.0476 5.103681 +127.0392 1.644886 +131.0494 1.183164 +133.065 2.745599 +135.0441 1.302717 +137.0235 3.182586 +139.0391 100 +140.0425 6.814528 +143.0493 6.85163 +147.0442 28.622666 +148.0478 2.539473 +151.039 1.352187 +153.0548 1.43876 +159.0442 1.216144 +161.0598 15.987138 +162.0635 1.409902 +163.0392 2.799192 +165.0546 4.406975 +177.0546 2.073628 +179.0702 3.170219 +189.0544 4.2833 +207.0651 1.686111 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2757400000683 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +284.0332 9.22478 +285.0408 100 +286.0445 19.041977 +287.0474 2.928233 +429.0839 2.081923 +593.1512 13.202437 +594.1551 4.99323 + +# SampleName = Artemisinin +# InChI = InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 +# InChIKey = BLUAFEHZUWYNDE-NNWCWBAJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798040000066 +# MSLevel = MS2 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000000001000001000000000000000010000000010011001001000100110101001100111001000010011010111011010110101100111000000000000000000000000000 +91.0541 12.780022 +93.0696 29.416085 +95.0855 30.811605 +97.0653 6.610356 +105.0702 59.144326 +106.074 8.226221 +107.0861 41.204554 +109.0654 27.047374 +111.0448 28.920308 +115.0553 6.99596 +116.0623 6.591994 +117.0704 22.071245 +118.076 4.535439 +119.0862 72.456849 +120.0902 6.132942 +121.0653 52.680867 +122.0698 6.096217 +123.0811 59.18105 +125.0603 10.429673 +128.0621 20.859346 +129.0704 22.842453 +130.0777 14.891664 +131.0861 90.506794 +132.0899 8.868895 +133.1018 100 +134.1053 9.346309 +135.0808 46.033786 +136.085 4.46199 +137.06 12.908557 +139.1117 7.069409 +141.0697 7.142857 +142.0775 9.695189 +143.0858 57.436651 +144.0929 22.052883 +145.1014 66.929857 +146.0729 15.754682 +147.0806 25.688579 +148.0874 9.566654 +149.0964 53.782593 +150.1 6.665443 +151.1119 24.917371 +153.0704 7.124495 +154.0778 3.92949 +155.0857 12.376056 +156.0936 4.46199 +157.1014 7.087771 +158.0728 17.774513 +159.1167 39.86412 +160.1205 6.298201 +161.0963 97.337495 +162.1006 12.816746 +163.1116 13.496144 +164.0825 4.443628 +165.0907 8.244583 +167.1066 6.243114 +168.0936 11.182519 +169.0989 4.278369 +171.0807 21.465296 +172.0879 16.378994 +173.096 27.818582 +174.0677 6.077855 +175.1114 3.856041 +177.0907 16.232097 +178.0952 2.88285 +179.1067 8.244583 +183.1167 4.480353 +185.0964 2.056555 +186.1043 7.69372 +187.1111 5.7657 +189.091 20.179949 +190.0963 3.598972 +191.1067 6.261476 +193.1014 2.001469 +195.1009 2.240176 +196.0873 3.92949 +201.1272 9.548292 +202.1302 2.001469 +203.1069 2.111642 +204.1128 1.909658 +205.1229 2.956298 +207.1021 5.784062 +219.1375 3.745869 +229.1218 2.331987 +247.1337 2.607418 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718200000281 +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +89.0038 8.692247 +91.0197 100 +101.0403 28.191073 +104.0272 20.673453 +115.0555 16.836335 +117.0348 42.913078 +125.04 11.902897 +132.0218 87.70556 +135.0087 43.617854 +139.0552 34.142522 +141.0345 11.981206 +143.0506 79.248238 +145.03 11.276429 +152.063 18.245889 +153.0203 13.234143 +155.0506 11.902897 +165.0713 53.171496 +166.0745 7.830854 +167.0506 73.844949 +168.0541 13.703994 +169.03 8.927173 +180.0582 99.686766 +181.0633 23.492561 +191.0514 12.764291 +193.0659 46.51527 +195.0458 9.162099 +208.0532 93.735317 +209.0588 20.281911 +237.0557 41.895067 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 30.638973 +58.0287 7.487373 +68.0243 55.359945 +69.0084 54.947943 +71.0604 14.684888 +75.0553 42.00894 +82.0399 4.805997 +83.024 6.563783 +85.0761 11.65344 +86.0349 29.698479 +96.0556 24.762901 +97.0396 9.092844 +99.0661 5.720208 +100.0505 100 +114.0662 21.398467 +128.0819 21.713542 +138.0781 3.558871 +142.0723 28.313986 +168.088 1.93826 +170.1037 30.496899 +196.1198 2.776664 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0487 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +205.0532 1.84271 +206.0611 0.248158 +210.0557 0.125783 +224.0715 0.394667 +235.0514 0.104158 +240.0221 1.743484 +241.0299 100 +242.0377 3.201689 +267.0333 0.295093 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03235600001971761 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0962 +# NumPeaks = 61 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +53.0022 0.13938 +58.995 2.303987 +68.0495 19.366661 +69.0335 0.331478 +70.0651 0.569686 +74.0059 0.390706 +78.0464 0.22874 +80.0495 0.147579 +81.0336 0.136413 +82.0412 0.242749 +82.0651 0.142737 +86.0059 23.336174 +91.0543 0.216714 +94.0652 0.320564 +95.0491 0.481308 +97.0285 0.405652 +98.0601 0.199575 +102.0008 0.332019 +105.0335 0.324773 +106.0413 1.724666 +106.0652 1.005321 +107.0491 2.35372 +108.0445 0.131141 +109.0761 0.182668 +112.0216 0.794807 +114.0008 100 +116.0494 0.180387 +119.0491 0.627383 +120.0444 0.155173 +120.057 0.17209 +122.0601 1.31278 +126.0372 0.200099 +133.0285 0.696401 +133.0522 1.346282 +134.0363 13.444248 +134.0601 8.176575 +135.044 0.43065 +135.0553 0.249553 +137.0056 0.636549 +137.0711 0.148967 +138.0313 0.19816 +138.0549 0.268977 +139.0213 2.927703 +140.0165 0.314728 +140.0342 0.418409 +144.0559 0.180547 +146.0603 0.441595 +151.0214 0.157511 +152.0165 0.168813 +153.037 0.194149 +158.0271 3.571211 +162.0549 0.265681 +163.0213 0.880424 +166.0322 0.630129 +178.0322 0.510163 +180.0478 0.214919 +190.0496 0.15805 +194.0271 0.30403 +214.0625 0.314232 +228.0656 0.132258 +241.0373 0.152642 + +# SampleName = Tetraconazole +# InChI = InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 +# InChIKey = LQDARGUHUSPFNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0062120000734466885 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.0288 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000101100100100110101100000001110111000000010011000101000101001011110011111000000000000000000000000000 +51.0041 3.146885 +61.0073 0.305057 +62.0151 1.89379 +63.0229 8.14419 +64.0307 0.339252 +65.0386 0.875385 +70.04 70.801689 +71.976 0.10577 +72.9839 27.467377 +74.9995 1.377593 +76.0307 0.157458 +79.0179 0.119275 +82.945 1.245957 +83.0291 0.120067 +87.0229 1.226523 +88.0307 4.57297 +89.0386 100 +90.0464 0.84848 +92.0256 0.438223 +93.0336 0.575421 +95.0491 0.154008 +96.984 10.287894 +98.9996 42.647244 +100.0074 0.51839 +103.0542 0.152907 +106.945 0.523924 +107.0292 1.555067 +108.9607 0.375167 +113.0385 1.108037 +114.0465 1.795022 +115.0542 36.626798 +116.9901 0.380484 +118.0413 0.437598 +120.0206 0.877028 +122.9996 98.995001 +124.0075 33.174681 +125.0155 0.624502 +128.0023 0.155162 +132.057 1.106225 +132.9606 19.503437 +133.0448 1.680977 +139.0057 0.10348 +140.9903 0.788685 +141.9982 0.438366 +149.0153 3.288551 +155.9972 0.525447 +158.9763 58.619188 +176.9668 1.213315 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +135.0804 68.382968 +161.096 100 +185.0961 57.15761 +187.1116 53.737961 +211.1119 15.787974 +237.1282 25.251505 +251.1424 35.321682 +253.1586 96.306824 +277.1591 12.590775 +279.1747 40.724496 +280.1816 22.048014 +293.1891 21.465796 +297.1485 11.612146 +303.1754 32.030469 +321.184 36.689319 +339.1951 44.436548 +357.2063 69.237973 + +# SampleName = Risperidone +# InChI = InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +# InChIKey = RAPZEAPATHNIPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019676000022172957 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.2191 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000001000010011000010001111010010111000010101111111001011011100011111110110111000010011000111101101011111011111111000000000000000000000000000 +53.0022 1.275626 +53.0387 0.63631 +53.9974 0.354984 +54.0338 1.116719 +55.0542 20.210222 +56.0494 0.205401 +65.0386 6.488451 +66.0464 0.293061 +67.0178 2.00612 +67.0416 2.578919 +67.0542 11.554448 +68.0495 26.465452 +69.0335 68.041599 +78.0338 0.390866 +79.0541 0.61203 +80.0494 2.570529 +81.0335 0.28117 +81.0573 0.713488 +82.0651 57.865177 +83.0729 0.229337 +91.0416 0.651509 +91.0542 0.101738 +92.0495 0.473928 +93.0336 0.230231 +94.0651 1.174388 +95.0603 0.390909 +95.073 0.489201 +97.0761 0.260211 +98.0964 0.51219 +99.0916 1.069697 +104.0494 0.200701 +105.07 0.20617 +106.0527 0.203374 +106.0651 1.592947 +107.0604 0.593654 +107.0729 5.433416 +108.0444 1.083882 +108.0808 0.305141 +110.06 55.896953 +119.0605 0.473174 +120.0808 1.136828 +121.076 1.507757 +122.084 0.899087 +122.0964 0.316943 +123.0678 0.520771 +123.0916 1.372491 +124.0757 1.513872 +125.0709 4.347897 +131.073 0.275029 +132.0682 0.270217 +132.0808 1.198855 +133.0886 0.990274 +135.0552 0.580977 +135.0917 0.436267 +137.0709 0.121985 +146.0965 0.242034 +147.0916 0.308396 +148.0998 0.361289 +148.112 3.830742 +149.0709 1.093333 +149.1074 0.332868 +150.0788 11.594743 +161.071 1.195941 +163.0865 7.491814 +163.1229 5.871382 +167.0815 0.685638 +173.1074 0.443614 +175.0866 0.32878 +176.0942 0.389994 +189.1026 0.116644 +191.1178 100 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +126.01 1.307294 +228.0359 23.853144 +254.0152 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +128.0565 7.646531 +184.1189 100 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.0806 4.135983 +182.0966 0.406793 +208.0757 1.015718 +210.0913 18.37144 +236.0706 29.848162 +253.0971 100 +254.0811 10.189371 +271.1077 3.960781 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.065 0.210515 +91.0543 71.945473 +119.0855 28.237446 +150.1279 100 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +89.0033 4.071424 +124.9799 31.498116 +160.9565 100 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0319600000580067 +# MSLevel = MS2 +# IonizedPrecursorMass = 374.1135 +# NumPeaks = 167 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +53.0024 0.201384 +53.0387 1.091722 +63.023 3.933759 +65.0386 45.154353 +66.0466 0.314255 +68.0131 1.288455 +75.023 0.454211 +77.0386 0.565588 +78.0464 10.954387 +79.0418 0.425772 +80.0495 36.630422 +81.0336 16.646662 +90.0339 15.734615 +91.0417 1.312953 +92.0495 29.321032 +93.0335 2.450661 +93.0573 1.666815 +94.0288 1.780013 +94.0412 0.301018 +94.0651 0.284066 +95.0492 5.926947 +96.0444 1.058314 +102.034 0.39976 +104.0495 1.48864 +105.0335 2.671086 +105.0448 1.429507 +106.0414 1.630082 +107.0492 2.199869 +107.0605 0.997655 +108.0444 100 +109.0284 0.526298 +109.0525 0.410003 +110.0601 0.57572 +111.0441 3.650491 +115.0542 5.376345 +116.0494 0.248396 +117.0574 0.958283 +118.0287 9.609448 +118.0525 2.791388 +119.0366 5.132869 +119.0606 1.006305 +120.0444 58.24109 +121.0284 3.706057 +121.0396 1.567462 +124.052 2.088482 +127.054 0.340512 +128.0621 5.546192 +129.0699 14.394675 +130.04 1.59245 +130.0653 0.588373 +131.0603 0.450939 +132.0445 0.473997 +134.0477 0.957917 +135.0314 0.404972 +135.0552 0.983913 +136.0394 27.085103 +137.0472 4.71011 +138.0549 0.413562 +139.0389 2.378143 +139.0542 5.057176 +140.0497 2.077636 +141.0699 1.268768 +142.0652 0.326535 +143.0731 1.137149 +145.0399 0.374173 +145.0648 2.440636 +148.0394 3.218903 +149.0346 3.119327 +152.0621 6.368922 +153.0699 12.950539 +154.0499 3.834401 +154.0651 9.110511 +154.0777 4.446086 +155.0495 0.382511 +155.0604 2.74188 +155.0728 2.427947 +155.0856 1.5315 +156.068 1.562332 +156.0809 11.198013 +163.05 0.356115 +164.0494 0.94231 +165.0699 5.347095 +166.0652 19.312518 +167.073 13.036906 +168.0572 0.394481 +168.0682 5.28195 +168.0806 3.017412 +169.0647 1.678501 +169.0759 2.075993 +170.06 1.070546 +171.0805 0.400239 +178.065 1.393265 +179.06 1.094223 +179.0733 1.228539 +180.0571 0.32808 +180.0679 0.909025 +180.0807 1.138878 +181.0648 15.366163 +181.076 16.16213 +182.0603 6.237216 +182.0839 28.91712 +183.068 7.096215 +183.0918 17.256574 +184.0757 16.373 +191.0604 1.166673 +192.0681 6.098022 +193.052 0.958239 +193.0762 2.07798 +194.0601 5.236296 +194.0838 0.266098 +195.0554 0.570092 +195.0682 0.555347 +196.0756 12.628842 +197.0599 0.430252 +197.0835 1.004089 +199.0863 0.384392 +200.0704 1.704486 +206.0601 0.454063 +207.0683 1.913913 +208.0632 3.695994 +208.0757 0.983023 +209.071 14.963292 +210.0553 2.680751 +210.0788 7.957722 +211.0629 13.701314 +211.0865 9.058437 +212.0705 3.233197 +213.0659 0.422454 +221.0714 0.368743 +222.0551 2.877351 +224.0709 2.987767 +225.0549 0.371662 +225.0669 0.4615 +225.0783 4.060642 +225.0897 1.693177 +226.074 2.169325 +227.0816 4.633165 +228.0656 0.978065 +237.0659 5.382009 +238.0735 0.251849 +239.0577 7.974892 +240.0656 40.06914 +253.0732 0.362152 +253.0848 1.803589 +254.0683 0.490545 +254.0938 1.519454 +255.0767 7.277077 +257.108 0.377853 +272.1069 1.761029 +282.1028 0.374266 +283.1104 0.473628 +287.1179 0.441764 +299.1072 0.446918 +300.114 2.491977 +301.1097 0.430441 +302.1281 1.161585 +303.1126 1.955378 +310.0975 1.006488 +318.1236 1.583349 +327.1001 1.08708 +328.1087 2.196704 +330.1242 0.50416 +331.1082 4.018841 +332.1039 0.340203 +344.1032 1.186017 +346.1187 16.729573 +374.1137 20.898188 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04917399999726513 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0234 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +63.0229 0.87281 +65.0386 0.471832 +66.0465 0.214536 +72.9839 0.363863 +74.9996 0.212471 +78.9943 0.933639 +79.0542 0.22093 +89.0386 21.506211 +90.0464 4.107743 +91.0542 0.342765 +94.9891 0.156204 +95.0491 0.13182 +98.9996 9.508087 +103.0543 0.157216 +105.0699 0.161162 +112.9998 4.318424 +121.0647 0.2449 +125.0153 44.566968 +127.0154 100 +145.0262 0.360005 +203.974 0.300291 +218.9975 0.187577 + +# SampleName = 4,6-dinitro-o-cresol +# InChI = InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 +# InChIKey = ZXVONLUNISGICL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004708000005848589 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0204 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000110000010010101100100101100110111010101010001111111111000000000000000000000000000 +63.0241 0.147486 +64.0193 1.385413 +65.0146 0.561747 +65.0397 2.439031 +65.9986 0.451353 +66.0349 0.202925 +67.019 0.196176 +68.9982 0.128009 +78.035 0.16246 +81.0347 0.57659 +88.0192 0.875656 +93.0346 2.234295 +95.0136 0.117043 +109.0296 21.859937 +110.0247 1.090333 +120.0218 0.155188 +121.0295 1.252121 +122.0249 1.397719 +123.0327 6.404772 +134.0248 0.111013 +137.0244 50.670683 +138.0196 3.358084 +139.0274 0.211237 +140.0353 5.074949 +150.0197 6.760653 +151.0275 8.260304 +166.0147 2.25317 +167.0224 27.103248 +180.0177 47.741467 +197.0204 100 +212.0074 0.850769 + +# SampleName = Mefenpyr-diethyl +# InChI = InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +# InChIKey = OPGCOAPTHCZZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038415999995322636 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0716 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001001010010001000000111100000100011101101100011111101010000111111011101010111001111111111111000000000000000000000000000 +62.9634 0.128157 +63.023 0.45441 +66.034 0.295848 +69.0336 0.342542 +72.984 3.265041 +74.0152 3.826165 +75.023 0.367413 +82.9451 3.359068 +84.9841 2.144397 +86.9633 8.593038 +90.0339 0.429477 +94.0289 0.106329 +96.984 0.70415 +98.9997 4.703746 +106.9451 1.026917 +108.9841 26.282968 +112.979 0.329756 +113.9868 0.11924 +120.9607 1.014334 +122.9998 0.257527 +123.995 3.663256 +125.0028 7.819365 +126.0107 0.319244 +126.9947 1.888834 +127.0418 0.765431 +128.0025 1.695202 +128.0496 1.112128 +129.045 0.131396 +130.0653 0.495487 +132.9608 100 +136.0076 0.533377 +138.0106 0.222646 +139.006 0.342983 +139.0183 0.107985 +142.0057 0.557263 +144.9608 8.630797 +147.995 0.776294 +149.0031 0.416946 +151.0185 2.614649 +152.0136 0.29432 +155.0009 0.273222 +155.0605 3.404124 +156.0684 0.334147 +156.9608 1.130724 +158.9764 1.241263 +159.9717 13.343463 +160.9795 3.359526 +162.0109 0.511012 +162.0231 0.144463 +162.9713 4.14324 +163.0184 3.535039 +164.0263 4.468029 +165.0219 0.101306 +165.034 0.77632 +166.0294 0.271232 +171.0553 0.153522 +171.9719 0.481875 +172.967 41.374571 +173.9641 0.109184 +173.9878 0.642563 +175.0057 0.126981 +177.9821 0.54907 +180.0213 0.102629 +183.9718 1.481715 +184.9666 0.112072 +184.9796 0.301764 +185.9875 25.740838 +189.0216 11.93323 +190.0295 3.458259 +191.0373 0.363008 +192.0453 0.152382 +195.0084 0.119986 +197.9875 0.593764 +209.9753 0.315466 +217.0167 0.230724 +218.0244 0.349025 +223.9906 0.13276 +224.9984 0.330943 +271.0038 0.378368 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0442 2.639703 +165.1017 0.638395 +207.1491 100 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.0489 1.961353 +90.0103 3.208516 +91.0542 5.531347 +132.0808 23.118657 +133.0885 100 +148.112 14.414335 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000028984534 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1449 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +158.0975 1.186662 +167.0739 0.513318 +169.0896 1.299543 +170.0972 1.103882 +174.092 0.306068 +179.0741 0.710595 +181.0898 3.565227 +182.0975 9.916986 +183.1053 1.959371 +184.1132 9.044318 +185.0847 5.122096 +193.0898 1.530237 +194.0975 8.347983 +195.105 1.457004 +196.1132 17.106153 +197.1209 59.77382 +198.1288 5.054732 +208.1132 5.779145 +209.1212 0.373455 +210.1288 15.036139 +212.1444 100 +224.1442 0.463009 +229.1107 17.83777 +242.1553 1.097678 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9704 19.187472 +79.9574 100 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0571 1.796253 +126.0104 2.619625 +127.0183 7.308104 +128.0261 54.289109 +154.0054 5.040978 +159.9714 1.01688 +161.9871 62.255327 +187.9662 2.988202 +314.9852 100 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9701 11.186197 +79.9573 100 +93.9727 1.305365 +119.9759 1.822404 +120.9601 14.760977 +149.0965 3.040328 +158.0976 6.467697 +160.1132 5.147345 +176.1077 3.729524 +314.1082 1.995365 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +188.9623 0.769363 +194.9532 100 +216.9822 2.897508 +232.9524 16.884225 +252.9585 36.02813 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +55.0542 1.269217 +72.0807 15.573395 +83.0491 70.575342 +98.0963 9.848549 +113.0596 7.90243 +116.0705 12.392415 +116.1068 64.065445 +127.0751 2.22725 +158.1173 100 +186.149 3.027609 +375.2736 1.461952 +398.289 5.254577 +416.3005 1.887635 +434.3103 6.411342 +573.4106 14.058461 +591.4209 51.284808 +749.5152 4.714961 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0386 0.317292 +82.0651 0.180786 +92.0496 0.742314 +93.0335 0.861668 +110.0601 60.739468 +111.044 0.329547 +134.0602 1.941219 +152.0707 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +61.9792 6.90768 +68.0243 73.458773 +71.0604 37.305639 +79.0058 4.594506 +90.0105 3.368725 +96.0557 57.758581 +104.0011 100 +107.0369 0.725953 +110.0463 0.781452 +124.087 39.208536 +132.0324 57.335117 +138.0774 3.783547 +146.0229 4.522019 +166.1088 8.261061 +174.0541 11.232064 +202.0854 12.924723 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +68.0243 1.60533 +71.0604 0.401901 +79.0058 15.83066 +90.0104 0.178061 +96.0556 10.536507 +104.0009 1.530738 +110.0461 0.828898 +132.0323 27.149234 +138.0774 8.876156 +146.0228 31.607594 +174.0541 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +79.9801 13.323882 +108.0113 100 +125.0374 2.465609 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +141.0157 3.947074 +161.0218 100 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +56.0495 0.443224 +58.0651 100 +121.0648 0.487263 + +# SampleName = N-Ethylperfluoroctansulfonamid (N-EtFOSA) +# InChI = InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 +# InChIKey = CCEKAJIANROZEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0031719999924462172 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.9775 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001000100101100000101000100000001100000100000100000101000110000101001000010100000100010101000000000100101011011110010000000000000000000000000000 +168.9895 49.23249 +218.9863 100 +268.9828 26.088353 +361.9839 33.197849 +418.9727 15.319729 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.0651 18.067421 +79.054 4.872449 +82.065 2.204244 +84.0441 6.018122 +86.0964 4.097006 +91.0542 19.54681 +93.0697 6.326851 +98.0596 3.849472 +103.0541 100 +105.0697 31.563981 +107.0855 16.45126 +115.0543 6.82202 +117.0696 9.938071 +127.0865 16.593131 +167.0808 3.297187 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0586 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +57.0345 1.325727 +83.0138 0.43236 +93.0345 0.11409 +117.0347 2.92466 +161.0244 100 +164.0036 0.119254 +167.0269 1.295939 +191.0272 0.321661 +221.0375 0.269837 +255.022 0.110908 +255.0582 0.410897 +257.0376 3.187986 +281.0376 0.114747 +282.0453 0.208871 +284.0245 81.141442 +295.0531 0.124538 +297.069 0.544687 +323.0481 0.873818 +341.0585 61.260455 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012500000025283953 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.1329 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +122.0601 0.111026 +125.0169 0.509803 +168.0673 0.303564 +182.084 0.104147 +183.0914 1.753098 +198.0788 0.250511 +199.0866 0.248818 +201.0487 0.235121 +219.0588 0.916561 +230.051 0.513954 +247.0537 1.080328 +264.0804 100 +290.0596 14.38373 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034839999983660164 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.9791 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +57.9756 1.885805 +63.9447 0.172698 +102.0349 1.595548 +134.0071 16.365363 +164.9709 0.137345 +165.9791 100 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +134.0964 0.156947 +148.112 4.073836 +160.1121 1.365812 +165.1148 1.913851 +178.1225 0.301738 +188.107 1.071677 +192.1383 15.438077 +194.1175 0.85102 +206.1177 19.349775 +220.1332 100 +234.1122 0.503477 +238.1438 1.55229 +248.1282 20.542733 +266.1387 87.34004 + +# SampleName = N-Nitrosomethylaniline +# InChI = InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3 +# InChIKey = MAXCWSIJKVASQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000001100000001000000000100001010010100000100101000000101000101000001010111111000000000000000000000000000 +50.0151 0.220917 +51.0229 0.293509 +53.0386 1.366212 +55.0178 0.108989 +59.024 0.295096 +65.0386 2.322251 +66.0464 100 +77.0385 2.276083 +79.0542 0.145373 +80.062 0.254391 +81.0335 0.202847 +91.0542 0.106888 +92.0495 0.64631 +95.0491 11.299813 +105.0448 3.29022 +106.0651 1.025386 +107.073 7.774717 +137.071 1.207481 + +# SampleName = 4-chloro-N,N-dimethylaniline +# InChI = InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 +# InChIKey = IONGEXNDPXANJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047000000023444954 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0575 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000111000001000000000100010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +50.0151 0.10242 +51.0229 0.124403 +53.0385 0.654409 +75.0228 0.830059 +77.0384 1.428382 +78.0463 0.130671 +79.0541 0.479343 +86.9995 0.344555 +90.0337 0.120595 +91.0541 0.181646 +93.0334 0.159481 +94.0413 0.104669 +95.0491 2.516925 +96.0442 0.182718 +98.9995 1.435273 +104.0494 4.699454 +105.0447 1.417816 +105.0572 9.237518 +106.065 1.597838 +110.9995 0.46042 +112.0073 5.021225 +113.0151 2.01575 +120.0807 0.643302 +126.0104 1.186242 +129.01 1.511071 +138.0105 0.254498 +139.0057 3.18608 +140.026 100 +141.0338 11.708793 + +# SampleName = N-Nitrosofenfluramine +# InChI = InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3 +# InChIKey = JVGWNJLSTCQSCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023759999976391555 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1209 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000001000000110000000000000000000000100000101000111001101111010010100001100010001000101000111001011010111111000000000000000000000000000 +59.0491 0.100549 +75.0552 11.357082 +109.0443 0.12561 +147.06 0.153362 +159.0415 100 +161.1199 0.390007 +167.0666 0.719011 +185.0777 0.151855 +187.0728 32.537287 +210.1088 3.102015 +211.1166 2.983886 +261.1208 0.810862 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +58.0652 2.485994 +70.0651 0.641114 +72.0808 0.616743 +84.0808 0.513968 +85.0885 0.120803 +258.0723 0.23409 +273.083 0.224239 +281.0888 0.168375 +285.0835 2.270447 +293.1083 0.129931 +299.0993 28.774121 +306.1399 0.182098 +308.1198 0.313 +311.0984 0.325464 +313.1149 0.417224 +325.1152 0.118726 +327.1178 0.123995 +336.1509 1.354635 +339.1185 0.156457 +354.1414 4.0465 +356.1571 100 +362.1298 0.292905 +380.1408 0.112479 +382.1364 57.229949 +400.1469 98.001993 +401.1501 0.182402 +402.1501 0.145877 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +56.0495 4.355295 +58.0651 7.858159 +70.0651 10.365154 +72.0807 1.475544 +80.0494 0.192866 +82.0651 0.207144 +83.0603 0.491506 +84.0682 1.618279 +85.0761 0.18301 +91.0542 0.765431 +97.076 4.542034 +98.0838 6.773195 +99.0916 20.189959 +100.0994 2.333253 +101.1073 0.385983 +104.0494 0.648314 +105.0335 1.622803 +105.0447 1.052252 +105.0699 0.166992 +109.076 1.321556 +111.0916 5.058433 +112.0994 1.386486 +118.0413 0.897635 +118.065 0.157165 +119.0491 7.752903 +121.0648 0.153453 +121.076 2.543216 +131.0496 0.579623 +131.0603 7.81689 +132.0443 0.45125 +132.0682 2.308261 +132.0806 0.354653 +135.0916 0.806082 +146.06 0.330249 +146.0711 0.259896 +146.0965 0.479278 +149.1073 0.160678 +158.06 1.746115 +158.0712 0.265234 +158.0965 0.227455 +160.0756 1.028477 +162.0914 0.272093 +173.0821 1.298674 +174.0662 0.23599 +174.0913 1.856501 +174.1152 0.246137 +179.0855 0.190749 +185.0821 1.044467 +188.1309 0.187518 +189.1386 4.141973 +194.0964 3.184923 +202.11 0.201805 +204.0811 0.317086 +206.0838 1.962129 +207.0679 0.390954 +210.0914 0.294501 +212.1071 0.296705 +217.1336 6.97986 +219.0916 0.305027 +220.0994 0.176786 +221.1073 7.624647 +222.0913 38.990234 +223.0992 6.519553 +224.0948 0.32746 +237.1024 0.642852 +237.1259 0.622545 +238.11 3.821544 +239.1178 0.637179 +247.0866 12.880241 +248.0936 0.20111 +249.0899 0.122844 +249.1023 0.617782 +259.098 0.319509 +260.1051 0.35539 +261.1132 0.47965 +262.0972 0.207286 +263.118 1.418021 +264.1131 19.303744 +265.0971 15.506722 +272.118 0.160799 +273.1021 0.355916 +274.0974 1.801963 +275.1044 0.374721 +276.1246 0.586185 +277.1086 0.322525 +288.113 0.101141 +290.1288 12.461629 +315.1241 0.211088 +349.1451 0.479162 +351.1257 3.016401 +351.1608 7.122675 +352.1441 0.266449 +359.1292 0.326088 +361.1319 0.72213 +363.1249 0.389124 +364.1209 0.364851 +364.1556 1.869279 +365.164 0.153706 +366.1715 5.507966 +367.1553 1.196145 +375.1477 0.244072 +376.1559 8.156388 +377.1399 9.24728 +378.135 11.543579 +379.1429 26.322509 +392.1505 0.251323 +393.1583 0.284296 +394.1664 100 +396.1812 0.169499 +476.2559 1.446964 +494.267 0.408702 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +72.9839 0.158229 +90.0339 2.073799 +91.0416 0.196519 +98.9996 0.725125 +126.0104 100 +144.021 0.69939 +151.0059 0.54336 +157.0506 0.144735 +186.0136 0.239218 +190.0432 0.106711 +211.0094 0.278534 +217.0546 0.162174 +226.0201 0.239728 +236.0048 0.15747 +253.0307 1.068164 + +# SampleName = pelargonidin-3,5-di-O-glucoside +# InChI = InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O15/h30-31H/q+1 +# InChIKey = SLCKJKWFULXZBD-ZOTFFYTFSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +270.975 100 +271.0607 9.098392 +271.2296 1.368683 +271.4538 0.928407 +271.9787 4.749234 +272.0625 0.913093 +432.9792 0.987749 + +# SampleName = Cyanidin-3, 5-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1 +# InChIKey = RDFLLVCQYHQOBU-ZOTFFYTFSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +125.0236 12.08083 +147.0088 6.002185 +149.0235 2.741671 +163.0024 2.25669 +175.0413 2.067176 +199.038 2.708356 +211.0423 2.63681 +227.034 8.656472 +241.0506 3.522665 +255.0289 14.194429 +256.0369 3.16166 +257.0463 2.911524 +283.0242 47.733479 +284.0317 36.335336 +285.0398 73.784817 +286.0438 3.983616 +299.0575 2.143637 +309.0384 2.418897 +446.0849 23.833971 +447.0919 100 +448.0941 4.386674 +609.1456 94.320044 +610.1562 6.264336 + +# SampleName = 9-HPODE +# InChI = InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ +# InChIKey = JGUNZIWGNMQSBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2764959999745 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000001000000100000000000001100000001001010001000101110100001101011011000000110000011000010110101100010000000000000000000000000000 +97.12 0.606061 +121.12 0.530303 +125.064 1.287879 +149.12 0.454545 +167.12 1.060606 +171.084 3.636364 +179.04 0.151515 +185.099 22.348485 +197.114 5.681818 +200.96 0.378788 +201.12 0.151515 +211.12 0.909091 +220.96 0.227273 +223.12 0.30303 +249.256 3.409091 +266.96 0.227273 +267.2 0.151515 +275.103 1.969697 +278.987 0.606061 +293.16 100 +294 0.227273 +311.115 21.742424 +311.6 0.227273 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5174720000127309 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.07727 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +111.0201 4.273602 +132.0773 100 + +# SampleName = Procyanidin B1 +# InChI = InChI=1/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 +# InChIKey = XFZJEEAOWLFHDH-UKWJTHFESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.517727999977069 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.15022 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000000000011000000010010011000000110000001000011100011000010110011110001010010101001111000000000000000000000000000 +123.0446 32.94293 +127.0401 100 +139.0399 46.678024 +163.0402 42.632027 +287.0565 33.30494 +409.0927 31.729131 +579.1502 67.46167 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5316240000183825 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08207 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.0255 41.215444 +116.0504 94.836646 +142.0658 28.169979 +159.0926 20.872744 +203.0821 100 + +# SampleName = cis,cis-Muconic acid +# InChI = InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-/f/h7,9H +# InChIKey = TXXHDPDFNKHHGW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +41 0.230029 +52.9 0.188206 +59 100 +68.8 0.146382 +96.9 0.167294 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -220.217287999958 +# MSLevel = MS2 +# IonizedPrecursorMass = 453 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +96.8 12.278107 +156.7 0.591716 +274.9 0.591716 +287 10.946746 +288.2 4.733728 +297.1 1.035503 +306.1 10.35503 +309.2 0.591716 +393.3 6.213018 +409.7 0.295858 +435.2 0.443787 +453.4 100 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +46.2 0.789809 +58.8 0.076433 +82.2 1.566879 +84.2 3.095541 +110.1 0.254777 +127.9 100 + +# SampleName = 3-Amino-1,2-propanediol +# InChI = InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2 +# InChIKey = KQIGMPWTAHJUMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 92 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000001000010100100010000100100000000010001000011000001100000000100111011111010010000000000000000000000000000 +16.4 0.021465 +44 0.064395 +44.3 0.016099 +56.1 0.541991 +56.9 0.021465 +60 0.187819 +74 10.716394 +75.1 0.821036 +91.9 100 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +40.8 0.316081 +43 1.975504 +53.1 0.276571 +61.2 0.316081 +65.7 0.15804 +68.2 3.792967 +68.9 0.23706 +70 100 +71.8 0.11853 +73.9 0.276571 +81.2 0.11853 +86.3 1.145792 +91.9 0.355591 +92.3 0.276571 +96.5 0.276571 +117.5 0.15804 +130 0.11853 +133.3 0.19755 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.695628090726586 +# MSLevel = MS2 +# IonizedPrecursorMass = 426 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +122.2 100 +124 0.27248 +126.1 6.53951 +162.9 0.27248 +185.8 0.181653 +202.3 2.36149 +206.1 0.544959 +220.5 4.813806 +223 0.27248 +224.1 4.995459 +264.4 1.362398 +268.4 2.36149 +304.4 22.888283 +321 0.454133 +425.2 0.908265 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.56313599997134 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +46.2 8.955224 +56.9 8.955224 +59 29.850746 +60.1 19.402985 +67.9 35.820896 +69.2 22.38806 +70.9 7.462687 +71.8 100 +72.4 17.910448 +74.2 61.19403 +79.3 11.940299 +80.9 23.880597 +83.3 13.432836 +84.9 76.119403 +86.4 14.925373 +87.5 5.970149 +91.2 32.835821 +95.7 14.925373 +100.4 23.880597 +105.2 14.925373 +106.9 4.477612 +112.3 89.552239 +114.2 44.776119 +114.5 13.432836 +119.2 22.38806 +123.2 7.462687 +132.1 37.313433 +133.8 5.970149 +136.1 31.343284 +160.9 7.462687 +163.8 8.955224 + +# SampleName = trans-Cinnamate +# InChI = InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H +# InChIKey = WBYWAXJHAXSJNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +59 0.029512 +84.8 0.025085 +86.9 0.224288 +100.9 0.023609 +103.2 9.374354 +119.1 0.01328 +129.1 0.056072 +145.5 0.010329 +146.5 4.344105 +147 100 +165.2 0.02656 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.97186600002533 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +96.6 1.677149 +121.9 1.467505 +134.8 1.467505 +135.3 1.257862 +152.4 6.708595 +153.1 20.125786 +157 1.467505 +175.4 0.838574 +184.1 5.660377 +185.3 3.983229 +198.2 0.838574 +218.1 0.838574 +220.9 2.725367 +235.2 0.838574 +239.4 100 +247.1 0.838574 +257.6 2.096436 +261.2 1.048218 +277.1 0.838574 +283.6 5.870021 +287.2 2.30608 +299.3 2.515723 +305.5 1.467505 +309.2 10.691824 +333.3 0.838574 +336.5 1.257862 +337.4 3.773585 +352.4 3.144654 +369.5 44.654088 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.471333999983017 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +62.6 4.032258 +71.8 0.806452 +73.8 6.182796 +77 3.763441 +80.9 4.301075 +82.3 1.344086 +83.2 8.064516 +84.9 2.150538 +88.1 19.354839 +96.4 2.419355 +96.8 1.075269 +102.3 8.602151 +112.4 1.612903 +115.3 1.612903 +117 2.688172 +118.3 3.494624 +121.8 9.408602 +128.6 2.419355 +129.9 28.763441 +130.9 100 +133.3 1.88172 +139.9 3.225806 +156.9 5.107527 +157.9 83.064516 +175.3 10.215054 + +# SampleName = Syringate +# InChI = InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) +# InChIKey = JMSVCTWVEWCHDZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +58.8 0.980392 +78.2 18.039216 +89.3 14.117647 +91.3 7.058824 +95.2 2.941176 +105.8 28.235294 +120.9 100 +123 30.392157 +136.8 1.372549 +138.2 26.470588 +152.6 3.921569 +166.7 8.039216 +182.2 4.901961 +196.7 1.372549 + +# SampleName = Buprenorphine +# InChI = InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 +# InChIKey = RMRJXGBAOAMLHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652079999867055 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.31150 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001011000000010110011101001010110001001001110010101110001111011000011111011111111011011111111111000000000000000000000000000 +468.3082 100 + +# SampleName = GLYCINE +# InChI = InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) +# InChIKey = DHMQDGOQFOQNFH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 74 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100000000011001000011000001100000000100101111111010010000000000000000000000000000 +74.2 100 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 114 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +45.7 1.724138 +58.8 2.586207 +67.8 11.206897 +112.5 3.448276 +114.5 100 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.85059200000433 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +41.3 100 +54 13.492063 +81.1 15.079365 +83.4 15.873016 + +# SampleName = L-ALANINE +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = QNAYBMKLOCPYGJ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +86.5 0.808081 +88.2 100 + +# SampleName = N-Formylaspartate +# InChI = InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = MQUUQXIFCBBFDP-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001100010100000010000011100001010001001000011000100110000010000000111111010010000000000000000000000000000 +42 4.440154 +44.1 100 +45 16.119691 +58.9 1.061776 +70.1 1.737452 +71 16.312741 +71.9 2.413127 +78.9 16.216216 +88.3 16.698842 +95.2 0.3861 +96.7 1.254826 +98.4 2.027027 +107.2 1.640927 +114.1 3.474903 +115.1 4.53668 +116.3 13.513514 +124 11.196911 +159.6 0.482625 + +# SampleName = META-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = IJFXRHURBJZNAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +44.8 77.777778 +59.4 61.111111 +93.1 100 +95.7 33.333333 +101.9 16.666667 + +# SampleName = Benzamidine +# InChI = InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) +# InChIKey = PXXJHWLDUBFPOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000000000000010010000000010000000000101000101100001010011101000000000000000000000000000 +38.9 0.004141 +43.3 0.007099 +60.6 0.004141 +61.2 0.03372 +61.6 0.002366 +62.9 0.347253 +72 0.005324 +73.5 0.005916 +77 0.166823 +78.3 0.002958 +83.3 0.004733 +84.9 0.018339 +86.1 0.002958 +89.1 0.017747 +104.1 2.198283 +121 100 +122.4 0.004733 +138.8 0.004733 +185.1 0.003549 +199 0.001775 +221.4 0.001775 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70 100 +71.1 0.133448 +74.2 0.0314 +79.1 0.047099 +81 0.89489 +84.2 0.141298 +86.4 0.054949 +98.4 0.329696 +98.8 1.522882 +116.2 15.252375 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600280000270686 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09200 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +50.0156 1.06523 +51.0234 39.85418 +52.0316 1.25249 +53.0398 1.42824 +55.0172 1.76285 +62.0133 1.01688 +63.0227 4.96546 +65.0379 46.46201 +66.0457 10.95165 +74.015 5.70376 +75.0232 8.14275 +76.0299 3.82502 +77.0389 100 +78.0469 5.60476 +79.0203 1.68227 +89.0399 1.20338 +91.0547 18.96393 +93.0324 1.69378 +94.0427 8.92556 +95.0495 21.88795 +102.0465 5.52417 +103.0541 1.08135 +118.0649 1.66078 + +# SampleName = Phosphatidylserine 18:1-18:1 +# InChI = InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,38-39H,3-26,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27-,30-28- +# InChIKey = JTUPNPXBWXOEFZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.53 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.23 6.242112 +282.18 1.164203 +336.85 0.033617 +415.65 0.064285 +417.02 17.396997 +418.05 2.529518 +434.94 2.948843 +436.07 0.274832 +503.83 0.089055 +521.98 0.186367 +625 0.116184 +626.02 0.113825 +699.12 100 +700.2 20.461435 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 0.959131 +85.1012 2.664997 +113.1326 0.107474 +270.3156 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +193.0887 0.333859 +194.0959 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +94.04 21.190821 +119.0352 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 3.614314 +106.065 3.806183 +107.049 100 +107.0728 67.304948 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +167.0855 51.536014 +177.0698 100 +178.0776 40.63689 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +129.0213 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 9.888736 +104.0494 100 + +# SampleName = Phosphatidylglyceride 18:1-22:6 +# InChI = InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VGGGUMPTGJTNFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.52 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +281.14 100 +282.13 16.94565 +283.18 27.877661 +284.21 12.626576 +294.97 3.554453 +325.46 2.066543 +327.09 56.147964 +327.98 12.750568 +417.17 2.211201 +435.05 1.095268 +452.2 4.629056 +463.05 3.471792 +509.29 5.765654 +536.98 2.273197 +554.97 5.06303 +732.21 2.624509 +735.13 6.137632 +745.44 6.385617 +759.05 6.530275 +760.38 0.99194 +762.31 2.789833 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-18:1 +# InChI = InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,38H,3-25,27,29-37,40H2,1-2H3,(H,42,43)/b28-26- +# InChIKey = XDIGIEOFWXOONN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 702.54 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.16 0.637954 +254.21 0.280077 +255.18 1.677351 +256.23 0.127591 +281.07 100 +282.09 14.959233 +283 0.715753 +284.37 0.824672 +377.1 0.233398 +419.25 0.606834 +420.28 3.248895 +438.16 23.025456 +439.2 4.291405 +446.24 0.196054 +463.86 0.497915 +619.37 0.332981 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-20:1 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,35,38,42H,3-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-,38-35+ +# InChIKey = REJQSLUNBGQJLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +265.15 0.092515 +281.02 1.449355 +282.27 0.12962 +305.07 0.028763 +309.06 100 +310.24 8.537372 +401.15 0.166352 +402.15 0.117542 +413.87 0.044203 +444.12 3.658127 +445.09 0.40953 +450.75 0.039845 +462.11 16.19243 +463.18 1.446117 +466.28 0.11169 +472.23 0.179302 +488.25 0.170586 +490.17 0.25924 +491.13 0.102227 +592.26 0.016311 + +# SampleName = Phosphatidylinositol 18:0-22:5 +# InChI = InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = MQRZIONTIPBTLX-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.4965900001443515 +# MSLevel = MS2 +# IonizedPrecursorMass = 911.57 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.01 75.895914 +284.15 2.807578 +285.25 3.218443 +296.84 9.586852 +297.69 2.30541 +310.44 3.332572 +314.99 2.488016 +329.18 13.102031 +330.29 5.957544 +419.08 58.753709 +420.24 9.997717 +437.17 6.208628 +465.08 11.549874 +580.39 5.752111 +581.02 100 +581.94 8.673819 +599.28 16.023739 +600.04 6.939055 +625.12 2.30541 +627.22 19.379137 +644.79 2.442365 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +53.037 1.11391 +55.017 7.18038 +65.038 11.25168 +67.018 16.65237 +68.997 23.95872 +69.035 19.56044 +77.039 6.05468 +79.018 3.31546 +81.034 1.35272 +83.014 4.71723 +85.03 0.98767 +91.054 77.53953 +92.058 1.68025 +92.999 1.14286 +95.05 9.21201 +97.029 9.14232 +107.049 6.44063 +111.011 3.82203 +115.054 2.99384 +119.05 53.92656 +120.054 1.46851 +123.044 2.49397 +125.022 1.86626 +128.06 2.02332 +147.043 5.97159 +152.06 3.13053 +153.018 100 +154.024 4.40901 +157.068 1.01153 + +# SampleName = (+/-) Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +# InChIKey = IBRKLUSXDYATLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.10191 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +52.975281 0.132507 +55.863724 0.119061 +56.854706 0.123264 +65.897186 0.105337 +67.14109 0.132844 +70.059509 0.130391 +73.44529 0.137716 +79.597443 0.122665 +83.713943 0.116445 +94.35405 0.132423 +95.49144 0.131677 +111.856636 0.113447 +115.279251 0.138109 +116.160751 0.118337 +117.069405 0.859558 +120.079849 0.178421 +121.563492 0.117052 +137.059296 13.743097 +142.749664 0.141605 +145.064362 12.813188 +148.047592 0.268817 +151.074066 0.20992 +163.074768 100 +163.310074 0.295169 +164.111557 0.129945 +165.04718 0.241045 +167.212845 0.112911 +168.830963 0.097426 +174.845322 0.123013 + +# SampleName = Phlorizin +# InChI = InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = IOUVKUPGCMBWBT-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00703200004181781 +# MSLevel = MS2 +# IonizedPrecursorMass = 437.14423 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +127.240364 2.071245 +133.287827 2.142867 +137.88884 2.513227 +145.763504 2.179572 +146.655045 2.172862 +149.700211 2.372576 +173.05925 2.576432 +193.247757 2.161914 +193.383408 2.338138 +222.890564 2.109746 +275.091309 20.807285 +291.999146 2.193267 +299.091949 20.491606 +317.101868 63.256376 +341.101837 52.558348 +345.424286 2.021193 +353.102448 5.05639 +365.103943 4.839728 +371.113647 8.572794 +383.11264 33.153972 +393.133362 26.573215 +401.122955 17.824457 +419.13327 100 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.165453 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +86.114182 0.050364 +94.024208 0.051962 +101.097107 0.050876 +123.931984 0.05521 +146.457458 0.061894 +154.216476 0.165254 +184.073914 0.047891 +250.034256 0.072753 +250.331787 0.091078 +251.091492 100 +251.546066 0.191285 +251.854309 0.075996 +252.094101 0.345331 +280.056213 0.060303 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 117.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +69.944984 30.932172 +70.95343 100 +71.906021 0.312075 +98.880295 0.33429 +107.012115 0.078644 +117.009872 0.116461 + +# SampleName = beta-Sitosterol +# InChI = InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = KZJWDPNRJALLNS-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.600000 +# NumPeaks = 304 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +45.049999 0.408998 +54.700001 0.613497 +54.900002 0.408998 +55.299999 0.204499 +56 0.204499 +56.5 0.204499 +56.900002 0.613497 +57.099998 0.817996 +57.400002 0.817996 +66.400002 0.408998 +66.800003 0.408998 +67.124998 0.817996 +67.450001 0.408998 +69.340001 2.04499 +70.5 0.817996 +70.900002 1.840491 +71.341669 2.453988 +76.900002 0.204499 +77.099998 0.204499 +78.5 0.204499 +78.699997 0.204499 +79 0.204499 +79.300003 0.408998 +79.699997 0.408998 +79.900002 0.408998 +80.099998 0.204499 +81.103449 11.860941 +81.800003 0.408998 +82.099998 0.204499 +82.936364 4.498978 +83.800003 0.408998 +84.199997 0.408998 +84.699997 1.226994 +84.92143 2.862986 +85.300003 1.431493 +89 0.204499 +90 0.204499 +90.699997 0.408998 +91.099998 0.613497 +93.02 2.04499 +94.199997 0.408998 +95.015386 10.633947 +95.800003 0.408998 +96.400002 0.613497 +97.142857 5.725971 +97.900002 0.408998 +98.900002 0.613497 +99.300003 0.204499 +99.5 0.408998 +103 0.204499 +103.400002 0.204499 +104.875 3.271984 +105.300003 1.226994 +106.049999 0.408998 +106.5 0.817996 +107.099998 2.658487 +108.4875 1.635992 +109.072972 15.132924 +111.049999 3.271984 +111.800003 0.204499 +112.450001 0.408998 +112.950001 0.817996 +113.199997 0.817996 +117.300003 0.204499 +118.300003 0.204499 +118.699997 1.022495 +119.099999 5.112474 +119.900002 0.204499 +120.400002 0.613497 +120.98421 7.770961 +121.400002 2.04499 +121.900002 0.204499 +122.224998 0.817996 +122.821431 2.862986 +123.245833 4.907975 +125.124998 1.635992 +125.400002 1.226994 +127 0.204499 +127.300003 0.204499 +128.899994 0.204499 +129.100006 0.204499 +129.5 0.204499 +130.600006 0.204499 +131.100006 0.408998 +131.300003 0.408998 +131.5 0.408998 +132.100006 0.204499 +133.121433 2.862986 +133.899994 0.613497 +135.075 26.175869 +136.199997 0.408998 +136.977776 5.521472 +138.800003 1.022495 +139.300003 0.408998 +141.300003 0.204499 +144.349998 0.817996 +144.833333 1.226994 +145.25 0.408998 +145.700005 0.817996 +146.100006 1.022495 +147.131405 24.744376 +147.800003 0.613497 +148.150002 0.817996 +148.89111 9.202454 +149.899994 0.204499 +151.107142 2.862986 +151.525002 0.817996 +153.150002 0.408998 +157.5 0.408998 +158.100006 0.408998 +158.699997 0.613497 +159.066666 1.226994 +159.399994 0.408998 +159.699997 1.022495 +161.084417 31.492843 +161.800003 0.408998 +162.150002 0.408998 +162.5 0.408998 +163.035715 8.588957 +164 0.204499 +164.5 0.408998 +164.899994 0.817996 +165.116671 1.226994 +172 0.408998 +172.5 0.204499 +172.899994 0.204499 +173.150002 0.408998 +173.399994 0.204499 +173.650002 0.408998 +174.049999 0.817996 +174.5 1.022495 +175.045003 8.179959 +175.949997 0.817996 +176.399994 0.204499 +176.899994 1.226994 +177.360001 2.04499 +178 0.204499 +178.300003 0.408998 +178.949997 0.408998 +179.339996 1.022495 +182.899994 0.204499 +186.300003 0.204499 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+229.371425 2.862986 +231.2 1.022495 +232.800003 0.408998 +233.100006 0.817996 +233.5 0.613497 +234.300003 0.204499 +235 0.613497 +235.600006 0.408998 +239.100006 0.204499 +239.399994 0.408998 +240.899994 0.204499 +241.150002 0.408998 +242.5 0.408998 +243.276189 8.588957 +244 0.204499 +245.100006 0.408998 +245.699997 0.204499 +246.800003 0.204499 +247.283335 1.226994 +247.525002 0.817996 +249.050003 0.408998 +249.5 0.408998 +254.300003 0.204499 +254.5 0.408998 +255 0.408998 +255.300003 1.022495 +255.5 0.204499 +255.833328 1.226994 +256.399994 0.613497 +257.271423 5.725971 +257.899994 0.408998 +258.200012 0.204499 +259.600006 0.408998 +259.899994 0.204499 +261.308696 4.703476 +262.899994 0.408998 +263.100006 0.408998 +269.200012 0.204499 +270.399994 0.204499 +270.899994 0.204499 +271.299988 0.817996 +271.525002 0.817996 +272.700012 0.204499 +273.100006 0.204499 +273.316655 1.226994 +273.675011 0.817996 +273.899994 0.408998 +274.600006 0.204499 +274.899994 0.204499 +275.299988 1.226994 +275.577783 1.840491 +276 0.204499 +283.200012 0.408998 +284 0.408998 +284.299988 0.204499 +285.100006 1.022495 +285.433329 1.226994 +286.100006 0.204499 +287.235718 5.725971 +288.600006 0.408998 +289 0.204499 +289.399994 0.613497 +289.700012 0.408998 +295.200012 0.204499 +297.399994 0.204499 +298.200012 0.204499 +299 1.022495 +299.283325 1.226994 +299.583338 1.226994 +301.050003 2.04499 +301.437496 1.635992 +302.899994 0.204499 +303.299988 0.408998 +311.299988 0.204499 +311.899994 0.204499 +313.399994 0.408998 +313.600006 0.408998 +315 1.635992 +315.255554 3.680982 +315.5 1.431493 +316.100006 0.204499 +317.200012 0.204499 +318 0.204499 +324.600006 0.204499 +327 0.204499 +327.200012 0.408998 +327.5 0.817996 +329.100006 0.408998 +329.299988 0.204499 +329.5 0.408998 +337.799988 0.204499 +339.5 0.204499 +340.299988 0.204499 +341.200012 0.408998 +341.583338 1.226994 +341.799988 0.204499 +353.299988 0.204499 +354.5 0.613497 +355.200012 0.204499 +355.5 0.204499 +355.799988 0.204499 +361.600006 0.204499 +369.200012 0.204499 +369.5 0.204499 +379.299988 0.204499 +379.700012 0.204499 +382.374992 0.817996 +382.650009 0.408998 +382.899994 0.204499 +396.200012 0.408998 +397.402456 100 +398.5 0.408998 +399.399994 0.204499 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 315.0939919999587 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.500000 +# NumPeaks = 288 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +37.900002 0.008195 +38.900002 0.016391 +39.200001 0.008195 +39.900002 0.008195 +40.400002 0.016391 +41.139583 0.393378 +42 0.040977 +43.058088 2.229143 +44.099998 0.008195 +44.400002 0.008195 +44.599998 0.008195 +44.900002 0.024586 +45.299999 0.057368 +49.900002 0.008195 +50.175 0.032782 +50.700001 0.032782 +51.117391 0.188494 +51.5 0.024586 +51.700001 0.008195 +52.099998 0.016391 +52.700001 0.057368 +53.239286 0.229471 +55.077219 2.770038 +55.900002 0.008195 +56.099998 0.008195 +56.299999 0.016391 +57.085715 0.114735 +58.200001 0.008195 +58.599998 0.008195 +59 0.008195 +59.200001 0.016391 +59.400002 0.008195 +61.299999 0.008195 +63.299999 0.016391 +63.599998 0.016391 +64.099998 0.016391 +65.059999 0.573676 +67.133169 8.301918 +68.099998 0.024586 +69.12653 1.606294 +69.800003 0.016391 +70.266668 0.049172 +71.069047 0.688412 +73.699997 0.008195 +74.149998 0.016391 +74.5 0.008195 +74.699997 0.008195 +74.900002 0.008195 +75.166664 0.049172 +77.06178 21.91444 +79.025938 15.735125 +81.103997 10.252418 +83.185965 0.467137 +83.850002 0.016391 +85.277779 0.147517 +85.699997 0.008195 +86.850002 0.016391 +87.599998 0.008195 +87.900002 0.024586 +88.800003 0.057368 +91.055422 47.762662 +93.089774 22.119325 +95.062781 7.662678 +95.900002 0.024586 +97.08625 1.31126 +98 0.008195 +98.800003 0.008195 +99.333335 0.049172 +100.300003 0.008195 +100.699997 0.008195 +100.950001 0.016391 +101.199997 0.016391 +101.599998 0.040977 +101.887502 0.065563 +103.077253 3.819046 +105.059489 15.374529 +107.040097 13.571546 +109.107375 5.556466 +110.199997 0.040977 +110.978947 0.311424 +111.699997 0.016391 +112.400002 0.008195 +112.950001 0.016391 +113.450001 0.065563 +115.066187 4.55663 +117.090373 6.130143 +118.070587 0.417964 +119.076183 22.160302 +121.08515 100 +123.006897 0.475332 +125 0.024586 +125.649998 0.049172 +128.107665 6.630061 +129.123324 6.113752 +130.110526 3.114244 +132.142486 14.505819 +134.100006 0.057368 +135.13964 1.819374 +136.5 0.016391 +137.025002 0.032782 +137.300003 0.032782 +137.899994 0.008195 +138.5 0.008195 +139.100006 0.057368 +139.349998 0.016391 +139.955553 0.147517 +141.117407 2.212752 +143.114285 2.868382 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0.016391 +188.399994 0.008195 +189 0.098345 +189.699997 0.008195 +189.899994 0.024586 +190.399994 0.040977 +191.107143 0.344206 +192.193936 0.270447 +193.18241 0.885101 +194.199997 0.131126 +195.107373 1.778397 +196.100751 2.17997 +197.2 1.40141 +198.137503 0.196689 +198.578576 0.114735 +199.146154 0.31962 +200.27 0.163908 +200.912495 0.065563 +201.342854 0.114735 +202.066668 0.049172 +202.699997 0.008195 +203.075005 0.032782 +203.349998 0.016391 +203.899994 0.016391 +204.100006 0.024586 +204.399994 0.008195 +204.650002 0.049172 +204.987499 0.065563 +205.5 0.040977 +206 0.032782 +206.566671 0.098345 +207.121433 0.114735 +207.5 0.040977 +207.959998 0.163908 +209.085509 0.565481 +210.182758 0.950664 +211.169697 1.622685 +212.145002 0.163908 +212.527779 0.147517 +214.199997 0.057368 +214.449997 0.049172 +215.199997 0.032782 +215.399994 0.024586 +216.899994 0.008195 +217.199997 0.008195 +217.600006 0.024586 +218.150002 0.016391 +218.5 0.016391 +218.899994 0.024586 +219.224998 0.032782 +219.800003 0.008195 +220.300003 0.016391 +220.600006 0.016391 +221.300003 0.016391 +221.700005 0.032782 +222.275002 0.032782 +222.5 0.008195 +223.199997 0.147517 +224 0.049172 +224.199997 0.081954 +224.699997 0.040977 +225.210002 0.491723 +226.060004 0.081954 +226.349998 0.098345 +227.156251 0.131126 +228.175001 0.131126 +228.516668 0.049172 +229.100006 0.090149 +229.424995 0.065563 +230.899994 0.008195 +232.100006 0.008195 +233.100006 0.008195 +234.199997 0.008195 +235.300003 0.024586 +235.5 0.008195 +236.100006 0.008195 +237.277777 0.295034 +237.971427 0.057368 +238.400001 0.090149 +239.399994 0.073758 +239.825001 0.032782 +240.100006 0.016391 +240.5 0.008195 +240.699997 0.024586 +241.436365 0.180298 +241.800003 0.016391 +242.416665 0.196689 +243.300003 0.008195 +244.600006 0.008195 +247.199997 0.008195 +247.399994 0.008195 +249.100006 0.024586 +249.349998 0.016391 +249.600006 0.016391 +250.100006 0.016391 +250.300003 0.008195 +251.100006 0.008195 +251.449997 0.016391 +252 0.065563 +252.300003 0.040977 +252.5 0.008195 +252.800003 0.008195 +253.5 0.016391 +253.800003 0.008195 +254.100006 0.024586 +254.699997 0.008195 +255.100006 0.057368 +255.550003 0.049172 +255.899994 0.024586 +256.349991 0.016391 +256.600006 0.016391 +256.799988 0.008195 +257.075005 0.032782 +257.5 0.049172 +266.100006 0.008195 +266.5 0.008195 +266.700012 0.024586 +267.100006 0.032782 +267.299988 0.024586 +267.550003 0.016391 +268.874992 0.032782 +269.200012 0.040977 +269.600006 0.049172 +269.899994 0.024586 +270.200012 0.065563 +282.600006 0.016391 +283.299988 0.008195 +284.100006 0.008195 +284.399994 0.024586 +284.799988 0.032782 +285.128579 0.057368 +285.650009 0.016391 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 271 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +37.5 0.008085 +38.099998 0.008085 +38.984616 0.105101 +41.120354 3.654297 +42.200001 0.088932 +43.120606 2.66796 +44.099998 0.008085 +44.299999 0.008085 +44.5 0.008085 +44.799999 0.008085 +45.099998 0.024254 +45.400002 0.016169 +47.299999 0.008085 +49.599998 0.008085 +49.799999 0.008085 +50.049999 0.032339 +50.400002 0.016169 +51.2 0.129356 +52.099998 0.032339 +53.144444 1.455251 +55.069967 19.759075 +56.299999 0.040424 +57.142353 0.687202 +57.900002 0.008085 +58.75 0.016169 +59.124999 0.032339 +59.425001 0.032339 +60.799999 0.008085 +61 0.008085 +62.5 0.008085 +63.15 0.048508 +63.475 0.032339 +63.799999 0.024254 +65.088048 4.058533 +67.124807 29.331393 +69.11549 4.697227 +70.400002 0.032339 +70.952633 0.30722 +72 0.008085 +72.400002 0.008085 +73.099998 0.008085 +73.5 0.016169 +73.800003 0.024254 +74.099998 0.016169 +74.883335 0.048508 +77.070538 38.636915 +79.052216 66.052227 +81.126006 34.942194 +82.491667 0.097017 +83.162376 1.633115 +83.800003 0.032339 +84.599998 0.008085 +84.850002 0.016169 +85.099998 0.056593 +87.099998 0.024254 +87.549999 0.032339 +88.083332 0.097017 +88.559999 0.080847 +91.069262 100 +93.099306 34.934109 +95.081005 10.299943 +96 0.040424 +97.139215 0.412321 +98.400002 0.008085 +98.900002 0.008085 +99.5 0.008085 +99.900002 0.008085 +100.599998 0.016169 +100.800003 0.016169 +101.599998 0.080847 +103.105677 6.265664 +105.057482 73.70038 +107.069752 9.782521 +108 0.048508 +109.085611 1.123777 +109.950001 0.032339 +110.599998 0.016169 +110.900002 0.040424 +111.350002 0.032339 +112 0.016169 +113.099998 0.032339 +113.400002 0.032339 +115.087453 8.634489 +117.09788 15.255882 +119.085996 22.168324 +119.800003 0.088932 +120.176471 0.274881 +121.161224 0.792303 +121.900002 0.016169 +122.099998 0.016169 +123.01 0.161695 +123.300003 0.064678 +124.099998 0.016169 +124.300003 0.008085 +124.800003 0.016169 +125.099998 0.016169 +125.800003 0.024254 +128.110927 12.135177 +129.085266 16.460506 +130.123667 7.583475 +131.133739 10.639502 +132.160376 0.428491 +133.160046 3.581534 +135.12 0.485084 +136.600001 0.024254 +136.924995 0.032339 +137.349998 0.032339 +138.399994 0.008085 +138.800003 0.016169 +139.100003 0.040424 +141.142702 5.206565 +142.094268 7.898779 +143.0972 9.81486 +144.152459 2.95901 +145.093667 7.914949 +146.208696 0.371897 +147.131138 2.700299 +147.899994 0.016169 +148.349998 0.016169 +148.666667 0.048508 +149.225002 0.064678 +149.600006 0.016169 +150.399994 0.008085 +150.699997 0.008085 +151 0.016169 +151.300003 0.040424 +151.766668 0.048508 +152.012501 0.064678 +152.300003 0.040424 +152.516668 0.097017 +153.084374 0.517423 +155.064773 2.845824 +156.118644 2.384995 +157.133241 5.837174 +159.107844 1.649285 +160 0.040424 +160.199997 0.032339 +161.245651 0.743795 +162 0.008085 +162.600001 0.024254 +163.166667 0.048508 +163.399994 0.032339 +163.600006 0.008085 +164.300003 0.008085 +164.600006 0.032339 +164.800003 0.032339 +165.275002 0.064678 +165.899994 0.016169 +166.199997 0.032339 +166.399994 0.024254 +167.109089 0.355728 +168.077361 0.428491 +168.399994 0.15361 +169.087076 2.37691 +170.1 0.953998 +171.113935 1.972674 +173.175865 0.468914 +173.5 0.177864 +173.849998 0.016169 +174.399994 0.032339 +174.600006 0.016169 +175 0.016169 +175.399994 0.032339 +175.949997 0.032339 +176.800003 0.008085 +177.100006 0.008085 +178 0.024254 +178.300003 0.008085 +178.5 0.008085 +178.800003 0.008085 +179.150002 0.016169 +180.399994 0.024254 +181.100006 0.072763 +181.481817 0.088932 +181.869997 0.080847 +182.200002 0.161695 +183.166667 1.115692 +184.271427 0.339559 +185.126829 1.325895 +186.199997 0.048508 +186.960001 0.080847 +187.474998 0.032339 +187.977776 0.072763 +188.399994 0.072763 +188.800003 0.072763 +189.220408 0.396152 +189.800003 0.008085 +190.100001 0.024254 +191.050003 0.016169 +191.5 0.008085 +192.5 0.008085 +193 0.008085 +193.300003 0.008085 +193.800003 0.008085 +194 0.008085 +194.600006 0.008085 +194.800003 0.008085 +195 0.016169 +195.199997 0.008085 +195.399994 0.008085 +195.899994 0.024254 +196.150002 0.032339 +196.5 0.008085 +197.211537 0.420406 +198.257141 0.113186 +199.230769 0.945913 +199.956247 0.129356 +201.122225 0.218288 +202.110063 1.285472 +202.899994 0.016169 +207.399994 0.008085 +208.5 0.008085 +208.699997 0.008085 +209.100006 0.008085 +209.300003 0.016169 +209.5 0.008085 +210.050003 0.016169 +210.5 0.024254 +211.188572 0.282965 +211.800003 0.024254 +212.199997 0.016169 +212.899994 0.064678 +213.168422 0.15361 +213.699997 0.008085 +213.899994 0.024254 +214.287502 0.064678 +215.125 0.711456 +216.316668 0.048508 +217.25 0.016169 +223.199997 0.008085 +223.5 0.008085 +223.699997 0.008085 +224.100006 0.016169 +225.100006 0.129356 +225.947823 0.185949 +226.5 0.040424 +226.833333 0.048508 +227.374996 0.032339 +227.771428 0.056593 +228.100006 0.056593 +228.899994 0.056593 +229.100006 0.040424 +229.300003 0.064678 +230.100006 0.016169 +237.5 0.008085 +238.399994 0.008085 +239.133336 0.048508 +240.100006 0.016169 +240.600006 0.008085 +240.899994 0.008085 +241.399994 0.008085 +242 0.008085 +242.849998 0.016169 +243.100006 0.032339 +243.449997 0.016169 +243.699997 0.008085 +243.899994 0.008085 +244.100006 0.016169 +245.100006 0.008085 +246.300003 0.008085 +251.800003 0.008085 +253.600006 0.008085 +254.849998 0.016169 +255.199997 0.008085 +256.399994 0.008085 +256.600006 0.008085 +257.100006 0.016169 +258 0.008085 +258.600006 0.008085 +270.849991 0.016169 +271.25 0.016169 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +63.023 0.310421 +66.0465 0.157822 +75.0231 1.034222 +77.0023 1.692812 +83.0293 4.924267 +89.0387 3.839753 +90.0466 3.956751 +93.0137 0.266916 +95.0294 0.370534 +98.0154 0.151851 +99.0231 5.523555 +108.0373 0.149817 +109.045 100 +113.02 0.19503 +119.0294 4.479261 +123.0355 0.875947 +131.0305 0.110242 +132.0183 0.12997 +133.0262 2.129065 +137.04 0.926278 +138.0278 0.398914 +139.0356 6.323046 +141.0261 1.525389 +147.0355 17.006735 +158.0341 0.88362 +159.0419 23.793026 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 11.690194 +64.0181 0.30774 +65.0385 0.30724 +72.9839 15.360308 +80.0495 0.576172 +81.0335 1.535437 +89.0153 0.150402 +90.0338 50.551725 +91.0416 12.909413 +92.0495 1.069164 +98.9996 100 +100.0074 1.166845 +108.0444 5.819508 +108.984 0.217798 +125.0026 0.753207 +126.0105 40.982662 +127.0183 45.656175 +135.9352 0.126922 +160.9793 0.518733 +161.9871 5.035517 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +76.0179 67.662365 +94.0284 2.25367 +103.0286 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0244 100 + +# SampleName = GalGlcNAc2Man3GlcNAc2-II +# InChI = InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)92-56)101-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1 +# InChIKey = RFWGNJVPRPZQPR-YYFHGVSXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149453.37557200014 +# MSLevel = MS2 +# IonizedPrecursorMass = 1629.00 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +364.7 3.022989 +365.2 23.396552 +366 43.367816 +367 8.902299 +370.9 9.344828 +372 5.201149 +511 4.528736 +527.7 13.132184 +546.2 3.948276 +573.6 18.896552 +574.9 4.718391 +689.2 9.810345 +689.9 3.017241 +729.8 12.12069 +730.8 3.218391 +735.5 5.643678 +736.7 5.086207 +891.3 6.045977 +893.1 17.568966 +896.7 19.954023 +897.3 5.683908 +898 43.666667 +899 10.936782 +1053.2 16.528736 +1054.3 3.270115 +1055.3 10.408046 +1058.3 8.149425 +1059 19.086207 +1059.7 11.12069 +1060.5 24.12069 +1094.5 3.321839 +1098.9 4.137931 +1100.7 15.103448 +1101.4 4.844828 +1102.2 5.511494 +1221 3.511494 +1222.3 5.304598 +1255.9 5.936782 +1256.7 6.683908 +1257.4 26.402299 +1258.3 17.528736 +1259.1 4.431034 +1261 25.41954 +1262 35.178161 +1262.9 73.390805 +1263.6 11.83908 +1264.3 34.724138 +1264.8 3.632184 +1397.4 5.057471 +1422.4 11.201149 +1423.6 52.431034 +1424.6 41.683908 +1425.5 39.982759 +1426.3 12.436782 +1464.6 4.494253 +1466.7 3.155172 +1624.9 3.977011 +1625.6 6.241379 +1626.2 63.735632 +1627 100 +1628.1 94.252874 +1629.4 47.183908 + +# SampleName = Gibberellin A8 +# InChI = InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 +# InChIKey = WZRRJZYYGOOHRC-UQJCXHNCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.92710800004716 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010001001000000001000001000100000010000011100001001010011001000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +57.929 10.224063 +72.608 3.758827 +109.419 1.811515 +118.602 18.27811 +119.303 4.670016 +158.98 1.089489 +160.67 16.526344 +168.688 1.107686 +171.113 1.049022 +183.459 1.912004 +190.459 3.312059 +201.586 1.229902 +239.319 4.152634 +246.61 0.98968 +256.446 7.904671 +257.487 10.70478 +274.394 3.020098 +275.032 100 +300.749 2.824552 +318.908 5.776752 +362.847 1.328626 + +# SampleName = Cyclocytidine +# InChI = InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2 +# InChIKey = BBDAGFIXKZCXAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06816800001274714 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0823 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000000000000001000111010110100011010011111010001100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +104.0354 2.422907 +105.045 53.744493 +106.0291 4.955947 +106.051 12.004405 +107.0198 3.303965 +107.0266 5.506608 +107.0596 100 +107.0901 4.185022 +108.0437 60.682819 +108.0665 2.202643 +109.0381 2.53304 +110.0268 14.096916 +111.0562 4.735683 +112.0493 50.330396 +117.0434 38.656388 +117.0566 3.0837 +118.023 4.515419 +118.0572 5.726872 +119.0416 3.744493 +119.0581 33.480176 +119.0767 3.414097 +120.0439 3.193833 +120.0513 10.903084 +121.0327 2.973568 +121.061 13.436123 +122.0347 8.480176 +122.0705 9.911894 +123.0511 11.343612 +133.0329 2.422907 +133.0447 12.334802 +133.0655 3.634361 +135.0163 6.718062 +135.0543 77.422907 +135.0848 3.854626 +136.053 5.286344 +148.048 7.15859 +149.0538 19.162996 +150.0648 17.400881 +151.051 9.801762 +159.0435 3.0837 +160.0498 10.132159 +161.0359 23.017621 +162.0668 33.14978 +178.0588 15.198238 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015327999989267482 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0339 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +123.0441 12.159329 +133.0276 17.819706 +151.0389 7.756813 +179.034 100 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06203999998888321 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0404 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0187 0.974901 +108.0193 0.497822 +131.0536 0.611906 +135.0077 1.20307 +137.0243 1.047501 +142.0284 0.622278 +147.0111 1.057872 +151.0054 2.385397 +159.0388 0.757104 +163.0044 0.497822 +167.0552 1.026758 +167.8625 0.715619 +169.0666 1.151213 +172.6648 1.068243 +173.019 1.835719 +185.0623 1.555694 +187.043 1.680149 +188.1568 0.757104 +197.0607 0.715619 +213.0527 0.995644 +214.0256 0.72599 +215.0297 1.265298 +229.054 1.949803 +239.0414 0.663763 +240.034 0.96453 +255.0367 0.933416 +267.9402 0.580792 +268.046 0.539307 +284.9227 0.850446 +284.9954 1.037129 +285.04 100 + +# SampleName = 11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one +# InChI = InChI=1S/C23H25BrN2O3/c1-23(2)11-15-19(16(27)12-23)22(26-14-8-6-5-7-13(14)25-15)20-17(28-3)9-10-18(29-4)21(20)24/h5-10,22,25-26H,11-12H2,1-4H3 +# InChIKey = AHTIKTYAZWVOGR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021240000023681205 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0976 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000100000010000000000000000001100010011000000010001000000011100110000001000101000101010011010001110100001110011110011011010001111110111110111111111111000000000000000000000000000 +130.0512 7.274827 +131.0595 100 +138.4694 3.002309 +171.0932 4.272517 +197.1095 6.581986 +223.0865 4.157044 +225.1041 4.387991 +239.12 53.810624 +284.1115 2.771363 +285.1045 3.233256 +310.1243 2.309469 +313.0953 4.272517 +318.9893 4.272517 +327.1002 4.503464 +328.108 4.157044 +343.1407 2.771363 +347.859 3.579677 +352.9897 2.309469 +375.0142 9.237875 +390.0262 6.120092 +392.0207 3.34873 +407.04 12.124711 +408.0471 2.540416 +409.0515 10.508083 +440.0777 2.771363 + +# SampleName = Formononetin +# InChI = InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 +# InChIKey = HKQYGTCOTHHOMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9921 47.722772 +105.0039 4.356436 +105.0087 4.356436 +180.0554 4.950495 +186.9953 8.712871 +269.081 100 + +# SampleName = Ginsenoside-Rc +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = JDCPEKQWFDWQLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000110000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +259.0803 3.517186 +271.2405 1.039169 +277.0912 2.063349 +285.2571 1.224021 +289.0913 5.440647 +295.1017 27.847722 +296.1047 3.602118 +325.1124 100 +326.1156 12.92466 +327.1174 2.972622 +351.304 2.597922 +369.3153 3.567146 +370.3176 1.054157 +407.3666 76.973421 +408.3699 23.371303 +409.3753 5.050959 +425.3773 75.844325 +426.3805 23.221423 +427.3844 4.366507 +443.3876 13.798961 +444.3909 3.866906 +457.1544 2.58793 +487.1649 1.888489 +521.3986 1.239009 +533.3978 1.378897 +539.4081 2.328137 +551.4092 2.63789 +552.4126 1.124101 +557.4192 2.742806 +569.42 3.936851 +570.4228 1.518785 +575.43 2.867706 +576.4328 1.029177 +587.4295 7.913669 +588.4337 3.347322 +605.441 7.439049 +606.4448 2.927658 +749.4824 4.861111 +750.4861 2.183253 +767.4937 1.483813 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2771999999759 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0141 3.475898 +119.0503 2.671292 +143.0501 9.891289 +144.0533 1.122872 +145.0292 4.870548 +151.0034 2.338721 +165.071 1.995423 +167.0498 1.834502 +180.0582 1.315978 +181.0656 2.782148 +185.0609 3.783436 +187.0395 1.09784 +197.06 1.054928 +209.0606 9.558718 +210.0642 1.348162 +211.0401 2.606923 +225.0556 1.30525 +253.0506 100 +254.0539 16.281648 +255.0562 2.238592 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +74.0601 14.299359 +186.019 4.751995 +229.0618 6.978442 +259.0348 8.846643 +259.0723 13.954256 +260.0797 19.084506 +269.9403 7.974612 +277.0825 16.53048 +285.9358 32.794283 +293.9457 11.209496 +295.0935 5.09958 +297.9359 5.620959 +312.9456 10.70316 +313.9311 89.366649 +331.9416 100 +332.9714 3.710259 +368.9726 10.098682 +386.9834 91.503572 +396.846 5.067012 +397.8129 9.594829 +404.9941 10.73456 +422.8122 43.015351 +438.8437 16.923632 +496.8485 4.471297 + +# SampleName = Nornicotine +# InChI = InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 +# InChIKey = MYKUKUCHPMASKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1073 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010110000001100001010100010000001100000101110000011000000011000101001101101011010011101000000000000000000000000000 +51.0228 0.152339 +53.0385 0.314631 +56.0494 0.18227 +65.0386 0.135633 +70.0651 19.156126 +77.0382 0.124412 +80.0494 65.737137 +91.0543 0.451144 +92.0494 1.414075 +93.0573 0.518005 +94.065 0.406075 +103.0543 0.175765 +104.0492 0.146464 +105.0699 1.576454 +106.0651 25.456305 +115.0542 5.287367 +117.0573 56.176556 +118.065 3.543102 +119.0729 1.833201 +120.0807 5.21945 +121.0761 0.162828 +130.0651 100 +131.073 1.697729 +132.0807 74.917556 +149.1073 21.308686 + +# SampleName = Tetrazepam +# InChI = InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3 +# InChIKey = IQWYAQCHYZHJOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016843999958382483 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1102 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000010000000000001101110000101000011010001110101010011100011111110000111001011011000111101101001111010111111000000000000000000000000000 +67.0542 1.384991 +79.0541 0.942443 +81.0698 7.408875 +93.0698 0.22945 +95.0854 2.000667 +96.0807 1.019317 +109.0647 1.024033 +110.0963 1.127662 +120.0806 0.242049 +140.026 0.389116 +147.0677 0.333711 +148.0757 0.210483 +152.0261 1.027258 +154.0416 3.671908 +164.0259 0.954962 +166.0417 0.552233 +167.0131 0.651943 +167.0368 0.266335 +169.0885 0.210698 +172.0631 0.361647 +172.0991 0.200526 +178.0416 1.188426 +179.0369 0.844785 +180.0209 0.839765 +181.0526 0.4111 +181.0885 0.25788 +182.0365 3.77018 +182.0962 0.297208 +183.0918 0.359582 +183.1043 0.213371 +185.1073 0.103945 +190.0417 0.231661 +192.0573 0.15842 +193.0525 0.505649 +194.0963 0.245922 +195.0684 0.482735 +195.1041 0.49051 +196.1118 1.128547 +197.1073 1.313836 +197.1197 5.742596 +198.115 0.674265 +198.1276 1.461149 +199.0864 0.447378 +200.0941 0.614386 +202.0413 0.285117 +203.0493 0.254182 +204.0574 0.672498 +207.0683 0.374504 +208.112 0.607031 +209.0475 0.444089 +209.1199 0.871883 +210.1152 0.274682 +211.1227 0.237538 +212.0941 0.32042 +213.1021 2.076712 +216.0575 0.391039 +217.0653 0.556095 +218.0608 0.2983 +218.0731 0.578275 +219.0684 0.259982 +220.0886 0.318392 +223.0634 0.230542 +225.1021 7.335513 +225.1384 9.982019 +226.1099 4.071455 +226.1462 4.749502 +229.0648 0.15916 +230.0729 1.544599 +231.0805 0.376438 +232.0886 12.012968 +233.0841 1.430661 +233.0965 1.303394 +234.1042 0.214414 +235.0631 4.765995 +237.1148 0.318952 +239.1175 0.740451 +244.0887 1.801295 +245.0842 0.339359 +246.0917 0.972976 +247.0632 0.285487 +253.1334 21.274674 +254.1412 15.349608 +259.1004 0.331008 +260.0834 0.18351 +260.1074 0.159048 +261.0788 4.825022 +261.115 9.850823 +289.1099 100 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +150.0019 100 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +77.0387 3.660862 +79.0542 10.722962 +91.0542 0.42101 +95.0488 0.323503 +103.0542 7.93189 +105.0699 61.476874 +106.0651 6.193378 +107.0729 100 +115.0538 0.650038 +117.0573 47.756753 +120.0809 4.121669 +121.089 1.156613 +122.0965 32.375594 +130.065 0.728286 +131.073 1.673006 +132.0808 18.485349 +133.076 2.817301 +147.0912 0.380673 +163.1234 3.690931 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 257 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +50.0151 4.267201 +51.023 7.229553 +52.0183 2.811555 +53.0023 37.049685 +53.0387 5.498954 +54.0339 0.747124 +55.0178 1.185258 +55.0416 0.531105 +56.0495 19.446124 +57.0136 15.049984 +57.0573 1.897837 +58.0652 5.301309 +59.0292 1.120179 +61.0073 1.341851 +62.0151 5.13582 +63.023 21.400136 +64.0182 0.524114 +64.0308 0.489317 +65.0386 4.823638 +66.0464 0.388624 +67.0417 1.311404 +68.0057 0.557565 +68.0495 2.809436 +69.0448 0.479514 +70.0213 2.075106 +70.0652 11.168491 +71.0292 1.425 +72.0808 1.357664 +74.0151 6.01767 +75.023 41.508357 +76.0182 2.623626 +76.0307 2.778288 +77.0022 2.140141 +77.0386 9.214128 +78.0339 4.109408 +78.0464 4.369135 +79.0417 0.63134 +80.0496 1.667746 +81.0136 7.823193 +81.0335 0.678099 +82.0089 2.244193 +82.0214 1.527922 +82.0651 1.227981 +83.0292 24.654271 +84.0372 3.875559 +84.0809 0.680004 +86.0151 2.233621 +87.0104 1.615105 +87.023 7.02491 +88.0182 4.469731 +88.0309 4.947403 +89.0386 47.435122 +90.0339 3.203825 +90.0465 4.96672 +91.0179 1.219179 +91.0417 0.612013 +91.0543 4.386061 +92.0257 0.483448 +92.0495 1.324677 +93.0136 3.161007 +94.0214 9.526489 +95.0292 2.819781 +95.0492 12.430234 +96.0244 0.583789 +96.037 6.406577 +96.0444 4.378143 +97.0323 1.283881 +97.0449 1.459853 +98.0152 1.633408 +99.023 10.455313 +100.0183 7.609733 +100.0308 1.614984 +101.026 1.420742 +101.0387 8.159963 +102.0338 4.48356 +102.0465 14.784148 +103.0415 2.251033 +103.0543 5.216139 +104.0495 3.835609 +105.0136 4.00759 +105.0449 8.412808 +105.0573 0.534983 +106.0087 0.665944 +106.0214 5.761042 +107.0293 100 +108.0245 17.518607 +108.037 18.500355 +109.0323 1.681286 +109.0449 14.79607 +110.0402 1.447648 +112.0185 1.466788 +112.0319 2.024027 +113.0261 2.270482 +113.0387 9.411722 +114.034 21.208046 +114.0464 2.387976 +115.0418 8.535846 +115.0544 18.156049 +116.0496 8.906947 +117.0574 4.73576 +118.0287 1.980407 +118.0416 0.470522 +119.0293 1.549427 +119.0493 7.687533 +120.0246 1.518029 +120.0371 16.685273 +120.0443 1.189108 +121.0323 13.785805 +121.045 3.543075 +122.0402 10.271327 +123.0354 8.443841 +123.048 1.913148 +124.0184 1.998051 +124.0559 0.495706 +125.0388 5.957896 +126.0341 9.870987 +126.0465 7.2656 +127.0289 0.482976 +127.0418 5.724998 +127.0543 8.130932 +128.0496 30.702548 +128.0622 6.522747 +129.0448 29.469152 +129.0574 6.438612 +130.0402 3.594582 +130.0653 4.700866 +131.0293 4.685776 +131.0367 1.528123 +131.0605 0.563209 +132.0246 26.532088 +132.0373 2.398869 +132.0444 2.391185 +133.0324 10.395373 +133.0449 20.689429 +133.0526 1.620311 +134.0402 29.986129 +134.0602 3.42366 +135.048 21.488027 +136.0195 1.363176 +136.0323 0.34528 +136.056 2.312462 +138.0111 0.605573 +138.0343 2.27581 +139.0292 2.292081 +139.042 0.499363 +139.0543 2.26425 +140.0496 16.565035 +141.045 2.375477 +141.0574 7.913519 +142.0291 1.378763 +142.0528 2.0581 +142.0652 2.564217 +143.0494 0.612518 +143.0609 0.412631 +143.073 0.496404 +144.0246 0.466899 +144.0372 0.706379 +144.0446 3.002576 +144.0557 2.439383 +144.0806 0.402046 +145.0324 1.711606 +145.0451 1.827935 +145.065 4.572435 +146.0402 19.265248 +146.0528 15.170605 +146.0601 3.430506 +147.0356 5.195216 +147.048 12.354169 +147.0608 1.644919 +148.0559 45.496636 +149.0513 1.895641 +150.0353 4.289284 +150.0588 0.697976 +151.0429 3.013646 +152.0504 7.329092 +152.0622 0.555199 +153.045 4.333885 +153.0573 3.082463 +154.0402 9.206868 +154.0653 21.36575 +155.0605 20.95798 +156.0446 1.284422 +156.0683 3.224072 +157.0395 0.609678 +157.0451 2.614938 +157.0523 1.327065 +158.0402 11.526196 +159.0355 0.639023 +159.0482 5.519938 +159.0549 0.953778 +160.0434 6.072808 +160.0558 5.058594 +161.0274 1.278609 +161.0514 15.215428 +161.0631 2.615422 +162.0352 3.81331 +162.0462 3.995534 +162.0586 0.661129 +163.0432 0.560199 +163.0555 0.506543 +164.0507 5.783644 +165.0451 0.601543 +166.0529 3.793218 +166.0653 1.28119 +167.0607 3.541608 +167.0729 2.602199 +168.0085 0.338009 +168.0441 0.342778 +168.056 0.640837 +168.0684 2.206127 +168.0811 0.470145 +169.0517 0.563925 +169.0762 1.17439 +170.0603 1.80322 +171.0482 1.792085 +171.0551 0.438758 +172.0559 31.154277 +173.0512 11.56299 +173.0634 4.46933 +174.0353 4.760201 +174.0591 8.098714 +174.0718 2.019201 +175.0432 0.38622 +175.0668 3.223683 +176.0511 2.451999 +176.0746 0.676212 +177.0584 0.720657 +178.0301 0.305191 +178.0661 0.469775 +179.0382 2.67997 +179.0607 2.375867 +180.0459 0.52508 +180.0685 0.606443 +181.0763 2.700417 +182.0605 0.435395 +184.0558 2.235479 +185.0512 1.454529 +185.0637 2.834979 +186.0591 2.703348 +186.0718 0.509399 +187.0306 0.48583 +187.0431 0.635464 +187.0669 3.987504 +188.0151 0.371552 +188.0261 0.416294 +188.0509 1.443305 +189.0464 1.592017 +193.0765 1.217549 +195.056 0.442205 +199.0668 0.604188 +200.0511 3.313344 +200.0749 0.465009 +201.0587 1.627612 +201.0826 0.620261 +202.0669 0.573885 +203.0619 1.467075 +215.0621 0.441125 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +136.0571 0.179643 +152.0887 100 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +57.0699 1.131487 +61.9792 0.885708 +68.0244 16.23363 +79.0059 24.545673 +104.0011 29.39901 +110.0462 8.128413 +128.0568 1.51242 +146.023 100 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +94.0652 0.117373 +152.0261 0.270499 +170.0367 10.165552 +212.0837 100 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9702 1.289276 +119.9764 0.687829 +120.96 100 +130.0658 0.82067 +144.0815 1.04277 +146.0974 9.532387 +162.9943 1.104878 +178.018 6.262999 +178.1236 2.256022 +186.0925 0.50728 +204.1027 3.536552 +236.1287 0.735224 +268.0647 6.524218 + +# SampleName = Famoxadone +# InChI = InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 +# InChIKey = PCCSBWNGDMYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1339 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001001001001000000010000010010111100000000100010110001001111111100000101110010111110101110101111111111000000000000000000000000000 +89.0709 6.724832 +92.0494 67.110485 +93.0572 47.545995 +107.0604 67.501006 +133.076 6.720055 +145.052 3.985043 +146.06 30.544796 +161.0707 9.005411 +169.0884 3.669579 +193.0889 17.3294 +195.0805 100 +197.0955 3.840389 +209.1075 4.022344 +210.1148 2.37747 +224.0701 6.502846 +237.1022 6.936127 +238.0865 12.214643 +238.1099 24.682204 +239.0942 34.03151 +286.1229 13.012061 +303.1494 15.561707 +331.1439 2.848961 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +121.0645 0.901879 +124.1124 0.156383 +147.0798 0.140255 +203.1432 1.791004 +215.1434 29.38109 +232.17 100 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +57.0335 2.850625 +77.0386 3.250167 +91.0542 14.667158 +105.0335 100 +105.0699 14.01986 +115.0546 0.515709 +117.0699 8.992242 +129.0699 4.183163 +131.0854 1.766646 +135.0803 1.712066 +143.0855 2.267552 +145.0649 1.618065 +145.1012 1.219651 +147.0806 1.629178 +159.0801 1.987561 +159.1168 13.623108 +161.0964 0.582992 +167.0856 1.891652 +169.1014 1.462576 +178.0775 0.5994 +179.0859 0.875456 +187.1118 6.523405 +191.0852 1.259981 +195.0809 1.014199 +195.1168 19.772106 +204.093 0.807517 +205.1011 4.483476 +207.1169 3.222304 +218.1091 4.685567 +219.1169 30.067561 +223.1117 44.669852 +224.1197 1.053321 +232.1247 1.700464 +236.1196 2.37341 +247.148 14.016628 +265.1589 69.173832 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +91.0543 70.917774 +117.0698 88.076722 +121.0649 100 +147.0802 53.437025 +182.0724 20.952892 +197.096 84.621436 +256.1705 29.265091 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +55.0178 2.123425 +57.0335 7.454191 +58.0651 100 +72.0444 9.966493 +72.0808 75.617475 +74.0965 13.824425 +86.0601 3.849787 +100.0757 12.505237 +100.1121 29.685386 +101.0835 4.89669 +103.0543 1.188852 +114.0913 6.80949 +115.0542 10.585837 +116.062 3.365623 +117.0699 1.067707 +127.0541 3.400463 +128.0621 90.806831 +129.0698 3.183237 +129.1154 1.216131 +141.0699 3.179728 +142.0778 1.270981 +143.0491 1.403614 +143.0855 22.484513 +144.057 6.854857 +145.0648 3.980749 +151.0543 2.000484 +152.0621 35.369395 +153.0699 26.844238 +155.0604 33.439092 +169.0652 1.399562 +170.0728 1.72632 +171.0805 10.945263 +181.0761 7.376784 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +297.0565 100 +312.0788 35.340555 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +58.0651 2.885455 +74.0237 7.555813 +84.0806 0.129402 +86.0964 2.346731 +102.0549 100 +103.1234 0.24497 +129.1022 0.949281 +144.1018 3.425889 +147.1124 0.472277 +189.1597 2.391776 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0567 100 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04477200002384052 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1615 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +82.0149 0.628563 +87.1241 1.093201 +119.0361 0.833031 +136.0619 100 +137.0652 1.256658 +148.0618 9.507454 +182.0213 0.540196 +182.0534 1.47365 +185.0821 3.36426 +202.1089 14.275508 +220.1195 73.520261 +221.1232 2.513823 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.035 1.16094 +118.0412 100 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 1.647717 +57.0446 1.989493 +84.0556 0.200622 +85.0396 1.946229 +100.0504 1.337064 +141.077 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +53.0385 1.121067 +65.0386 16.640114 +67.029 0.979118 +67.0416 1.037061 +67.0542 6.626459 +68.0495 5.960578 +77.0386 21.848444 +79.0542 19.467812 +80.0495 8.775091 +81.0699 9.392257 +82.0651 6.076436 +84.0809 1.808817 +89.0385 2.509209 +91.0542 41.545412 +92.0495 23.043663 +92.062 4.687942 +93.0573 100 +94.0651 7.399701 +95.0492 3.746662 +96.0441 1.101304 +104.0495 7.722688 +105.0448 6.663394 +106.0651 34.777737 +107.073 2.924425 +108.0684 8.217482 +108.0808 49.572944 +109.076 3.923002 +110.0602 2.225767 +115.0546 1.783339 +116.0494 10.808007 +117.0452 1.465486 +117.0573 8.507629 +118.0525 32.672585 +118.065 9.414359 +119.0604 30.70864 +124.0754 2.531807 +130.0406 1.149836 +130.0654 1.676485 +131.0604 12.119182 +132.0682 16.892757 +133.076 19.714337 +140.0488 1.479988 +142.0651 4.163233 +143.0604 13.712145 +144.0551 1.320276 +144.0807 9.044863 +145.076 7.20133 +148.0866 1.527906 +154.065 1.655426 +157.0756 1.714033 +159.0916 5.218318 +165.0699 1.219063 +166.065 1.252033 +167.073 7.973218 +168.068 4.443936 +168.0816 4.543492 +169.064 1.419222 +169.0763 4.289806 +170.0834 1.556216 +171.0917 1.341304 +180.0806 1.162172 +181.0764 3.196102 +182.0841 4.32081 +183.0812 4.102638 +184.0867 7.937637 +185.1076 4.194985 +191.0732 1.856737 +192.0815 1.166932 +193.0763 12.411868 +194.0838 14.141637 +198.1019 1.611891 +199.1097 1.161443 +207.0916 11.080873 +208.0997 4.673909 +209.1071 5.957202 +210.1025 20.742513 +211.11 2.625124 +224.1181 5.549972 +226.1348 49.677124 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0295 24.50892 +154.0067 100 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +51.0229 0.419803 +52.0307 0.38721 +53.0385 6.691095 +55.0178 0.912005 +65.0386 5.561066 +67.0542 3.354558 +68.9971 1.224382 +77.0386 15.487213 +79.0177 0.232343 +80.0256 1.62562 +81.0334 1.30396 +93.0334 0.729076 +95.0491 73.429948 +98.0362 0.56853 +105.0335 44.694006 +105.0446 13.574699 +108.0205 22.441765 +111.044 0.532424 +121.0396 1.417063 +123.0441 7.526946 +136.0153 1.472289 +139.0542 0.574187 +140.062 1.438774 +141.0546 0.651245 +151.0389 100 +152.0623 0.58247 +168.057 1.729791 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +134.061 65.274728 +227.0938 100 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +171.0803 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +53.0385 2.355222 +77.0387 43.371928 +79.0543 100 +81.0332 0.44204 +93.0575 0.353023 +95.0491 4.518195 +105.0447 11.018312 +106.0652 80.431168 +107.073 5.45084 +121.0758 0.437446 +135.0921 0.462763 +136.0991 0.51214 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +161.0959 2.160384 +279.1745 3.448397 +293.1539 9.485764 +297.1499 0.769848 +297.1846 1.563944 +303.174 5.86723 +321.1848 18.681585 +339.1953 37.641722 +357.206 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +193.0347 100 +224.0005 0.318414 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0416 0.732894 +56.0494 0.838359 +58.0651 5.779493 +65.0385 0.532738 +66.0466 0.764863 +67.0543 1.188481 +68.0495 4.162194 +81.0699 2.634407 +82.0651 6.77028 +84.0683 1.098095 +93.0699 1.855349 +94.0414 38.515139 +94.0652 1.969414 +95.0491 7.516302 +95.0729 3.803621 +96.057 0.924217 +97.076 3.483561 +98.0838 3.424611 +99.055 0.679944 +102.037 1.586119 +108.0808 7.856557 +110.0965 100 +125.0055 0.589674 +130.0559 1.572469 +138.0913 14.465991 +143.0159 0.89 +146.0508 0.742783 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +57.0698 4.231985 +58.0651 100 +62.06 10.696254 +71.0854 1.673615 +72.0806 0.358139 +85.1011 1.073986 +114.1275 0.270387 +128.1432 0.325899 +184.2057 12.126707 +202.2164 25.824871 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +71.0493 7.157769 +99.044 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +133.0646 10.863029 +149.0595 100 +313.1541 45.674197 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +99.0553 2.685639 +126.0106 0.610848 +128.0261 14.987774 +169.0525 0.118109 +176.0818 0.175395 +195.0319 0.587415 +212.0585 100 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272399993647923 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.0823 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +93.0345 0.102093 +142.0661 38.867216 +143.0501 1.833123 +168.0454 14.733596 +216.0819 0.437276 +218.0972 1.963877 +227.0739 1.028869 +228.0817 6.527244 +244.0766 0.690242 +246.0923 100 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03746799995951733 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.1919 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +67.0542 0.89437 +69.0335 0.378459 +71.0126 0.596245 +71.0491 0.369382 +81.0334 0.647866 +89.0233 0.167207 +95.049 3.090011 +97.0284 0.732454 +122.0398 0.428272 +123.0439 2.180766 +141.0546 0.100815 +143.0854 0.11116 +168.0806 0.252121 +177.0697 2.06666 +196.0682 5.365895 +197.076 26.318932 +204.0808 5.176066 +209.0634 0.320958 +211.0793 1.133784 +212.087 1.866325 +218.0965 0.183612 +222.0714 4.696992 +223.0793 14.168624 +224.0869 100 +225.0908 0.172923 +235.0793 0.562341 +236.0871 0.705317 +237.0943 0.276598 +238.1025 4.960914 +248.087 1.120371 +249.095 0.537503 +250.103 0.420569 +251.111 0.313845 +253.126 0.212516 +261.0947 0.231221 +262.1029 0.414857 +264.1181 0.895278 +266.134 2.88877 +274.1023 0.854719 +288.118 0.490018 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0399 100 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009928000054060249 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1321 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +65.9984 0.168505 +90.9956 2.23725 +109.0293 0.145883 +110.0613 0.266632 +134.0248 8.189566 +135.0327 0.237258 +137.0608 0.297191 +153.0432 0.155053 +162.0563 0.468521 +163.0639 0.778349 +165.0794 0.162206 +176.108 0.296235 +180.0667 0.276586 +191.0952 0.254146 +195.1026 0.566412 +200.1079 0.21364 +206.1187 3.371336 +218.1185 0.502771 +219.09 0.575957 +220.098 5.272923 +221.1184 1.405004 +230.1185 0.692796 +248.1293 100 +250.1448 3.369339 +340.1321 0.897696 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.040948000048501854 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.9428 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +50.0036 7.060007 +57.9757 79.311568 +65.9986 100 +74.0037 0.6508 +81.9758 0.146464 +85.9803 10.000123 +86.0036 0.845736 +89.0145 1.601764 +113.0145 0.80984 +117.0095 0.582797 +124.98 0.275148 +130.0172 0.331768 +152.9862 5.976361 +160.9567 0.277667 +165.9933 0.233877 +196.9582 12.767648 + +# SampleName = 4-Amino-6-chloro-1,3-benzenedisulfonamide +# InChI = InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) +# InChIKey = IHJCXVZDYSXXFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.9718 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111100100101000100000011001001100000100100001100110000100001000010100000110111100010101010101100001011011111000000000000000000000000000 +62.0151 0.261203 +62.9996 0.268631 +63.0229 0.234204 +63.9852 6.532498 +64.0182 0.393491 +65.0259 0.334342 +66.0338 2.062171 +67.0416 0.877574 +68.013 0.41762 +68.0495 0.492764 +69.0447 1.395674 +70.0525 1.896868 +71.0364 0.297317 +72.9839 2.039227 +76.0182 0.885776 +77.0024 0.215064 +78.0338 8.770795 +78.9404 0.39798 +79.0416 0.380094 +80.0131 1.010773 +82.0526 0.425686 +84.9839 0.191095 +85.9793 0.329352 +86.9633 0.420947 +86.9996 7.21417 +87.9948 2.045265 +88.0181 0.229829 +89.026 8.470311 +90.0102 0.304631 +91.0291 0.19228 +92.0131 0.302649 +93.0447 14.607496 +94.0288 3.966672 +94.0525 3.011403 +95.9902 0.428078 +96.0445 2.912403 +96.984 5.159313 +97.0397 2.52855 +97.9793 5.154323 +98.9997 0.48087 +99.9949 2.809781 +101.0027 6.857294 +102.0105 6.020778 +102.9404 1.252814 +104.9561 12.615911 +105.0448 9.361146 +106.0288 2.847741 +106.0526 10.956573 +106.9824 2.14415 +107.0367 0.973429 +107.9903 1.98042 +108.9982 0.427121 +109.0397 2.178487 +110.0475 1.492372 +111.0554 0.905827 +111.9949 4.936934 +112.979 0.948708 +112.99 0.241062 +113.0029 0.272436 +114.0105 47.131138 +114.9945 3.994082 +115.9897 2.962188 +116.9558 0.314702 +117.0215 0.370296 +121.0396 14.810757 +122.0475 6.360907 +123.9948 8.374934 +124.009 1.623589 +124.0393 16.969809 +125.0026 3.908982 +125.0347 1.678318 +125.9979 0.443754 +127.0057 1.207974 +127.9898 1.562162 +128.9976 8.863232 +129.0214 60.554219 +130.0055 45.958845 +131.967 15.432391 +131.9847 3.593186 +132.9512 0.343296 +138.0425 0.310099 +139.0059 2.06748 +139.9898 44.024564 +140.9976 4.764728 +141.0214 4.486892 +141.9514 15.166312 +142.0055 64.234214 +143.9671 0.938158 +143.9846 0.978031 +145.0164 2.447437 +152.001 1.670275 +153.9926 0.402833 +155.0006 5.608991 +155.9847 41.283159 +157.0164 100 +158.0003 59.120767 +158.9779 1.216906 +159.0322 2.075067 +159.9616 1.711265 +160.016 20.420454 +169.9461 7.46054 +173.0113 66.583449 +173.9952 90.501622 +185.0015 5.021397 +187.9568 33.328647 +188.9644 2.518229 +192.9837 1.46273 +203.9518 13.139047 +204.9834 40.371773 +205.9675 0.361433 +220.9782 52.483004 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020739999968100165 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1104 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.0151 36.585937 +51.023 100 +52.0308 3.69815 +53.0022 4.34592 +53.0386 20.580055 +53.9975 1.203846 +55.0179 6.920322 +62.0151 4.281293 +63.0229 26.940255 +64.0307 3.067955 +65.0022 1.763636 +65.0386 30.067765 +66.0464 0.369496 +67.0179 0.277022 +67.0543 0.531322 +68.9793 0.58558 +74.0151 1.350825 +75.0229 3.057045 +76.0308 1.628892 +77.0385 29.732589 +78.0464 28.070089 +79.0178 0.275439 +79.0542 1.712496 +81.0335 4.046814 +89.0386 38.569552 +90.0464 2.247159 +91.0543 31.829784 +94.0414 1.054429 +95.0492 55.251389 +102.0464 3.979625 +103.0542 13.255254 +105.0448 29.459189 +107.0492 1.05307 +115.0543 32.477471 +116.062 0.523207 +117.07 0.889047 +121.0107 0.37001 +127.0543 1.156619 +128.0621 4.621857 +131.0491 0.226065 +134.0182 0.271866 +145.0648 0.263676 +152.0621 0.349393 +155.0602 0.948377 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022940000008020434 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.9975 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +56.9804 0.17003 +63.9625 100 +65.0397 0.350243 +78.986 4.294442 +82.9462 0.330681 +91.019 0.652361 +92.0268 0.614744 +93.0346 1.485165 +95.0139 0.633332 +105.0347 1.132376 +108.0218 1.240685 +117.0342 0.127275 +120.0218 0.177753 +121.0296 11.444575 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03478799999356852 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0728 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +50.0036 0.54163 +64.0193 0.818723 +65.0145 0.413332 +65.9985 0.940911 +68.0143 0.353385 +76.0193 0.415554 +90.0349 1.810634 +92.0143 0.415675 +101.0396 4.109821 +113.0398 0.109705 +115.0553 3.025825 +117.0346 0.815576 +118.03 0.309199 +125.0397 0.347114 +139.0555 0.114876 +140.0505 0.558912 +141.0346 2.787136 +146.0249 0.343292 +152.0507 0.402082 +155.0254 0.62752 +164.0507 0.748739 +165.0586 0.821231 +166.0662 100 +167.0501 0.454997 +177.0584 0.353401 +178.0662 0.340662 +181.0534 0.735991 +182.061 0.347159 +191.0614 0.119022 +192.0456 0.474626 +193.0531 0.36012 +194.0612 89.549907 +195.0562 2.339572 +205.0533 3.328463 +206.0611 3.445728 +207.0692 0.140032 +209.0484 0.332722 +210.056 0.935174 +219.0564 0.104711 +221.0482 0.918264 +222.0561 31.509011 +223.0638 0.13095 +224.0718 2.344643 +232.0641 0.11271 +235.0514 0.100556 +251.046 1.251492 +252.054 2.208628 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000066175155 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0674 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +65.0386 0.961312 +67.0541 0.130933 +91.0542 23.760013 +105.0699 1.905463 +106.0414 0.778755 +107.0491 0.623233 +109.0648 3.297471 +115.0543 0.755351 +117.0573 22.366774 +118.0651 1.954422 +119.0604 3.373637 +126.0106 0.165985 +130.0652 0.924799 +131.0731 0.53762 +132.0808 100 +133.0886 2.017013 +138.9945 0.13948 +148.0996 0.123515 +154.0053 0.628495 +172.0161 0.224872 +200.9407 0.302633 +217.9675 1.097932 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.039512000029162664 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1084 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +55.0301 100 +66.0098 26.213111 +76.0227 0.540589 +80.0257 0.327129 +97.0519 6.857338 + +# SampleName = Triallate +# InChI = InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 +# InChIKey = MWBPRDONLNQCFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000041674386 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.0091 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000010000000000000000000000000010100001000100100000000001000100110010100001000010000000000010001001000000110001111010110010000000000000000000000000000 +53.0022 0.624701 +53.9974 0.102388 +58.0651 1.593874 +60.984 1.647083 +62.9632 0.649979 +65.0386 0.328363 +68.9793 1.067644 +69.9871 0.145696 +70.9683 0.137572 +71.976 0.229769 +72.9839 0.69092 +78.9403 1.368685 +78.9945 0.134962 +81.9371 0.11535 +82.9449 100 +91.0542 0.323515 +96.9607 1.025708 +104.9561 0.397483 +106.945 2.14358 +116.906 0.691329 +142.9217 0.260266 + +# SampleName = Hydrocodone +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 +# InChIKey = LLPOLZWFYMWNKH-CMKMFDCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019532000010258344 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 131 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110000001001010110001001001110110101110001111001000011000011111111011111111111111000000000000000000000000000 +55.0179 0.123335 +58.0652 1.609633 +70.0651 0.262533 +79.0543 0.10678 +82.0652 0.196528 +83.0491 0.111126 +84.0807 0.717491 +86.06 0.242145 +91.0541 0.119174 +94.0651 0.207255 +96.0807 0.120508 +100.0756 0.565317 +110.0601 0.872031 +112.0756 0.117453 +115.054 0.510822 +128.0618 1.229591 +129.0699 0.594025 +131.0491 0.105912 +131.0855 0.197241 +134.0964 0.237385 +137.0596 1.28933 +141.0698 2.754506 +142.0777 0.205214 +143.0494 0.388213 +143.0856 0.715892 +144.0571 0.339867 +145.0647 0.25215 +148.0757 0.347635 +149.0834 0.12428 +150.0913 0.648355 +151.0753 0.209482 +152.0619 0.383353 +153.0698 4.368379 +154.0778 0.515235 +155.0493 0.131213 +155.0855 1.972368 +156.0569 1.073221 +157.0649 0.580112 +158.0727 0.488099 +159.0804 1.275619 +161.0596 0.64089 +162.0912 0.572307 +163.0753 0.228646 +163.0991 0.457798 +165.0699 4.376319 +166.0777 0.216485 +167.0857 0.538759 +168.057 0.457946 +169.0645 0.673097 +169.0759 0.352706 +169.1011 0.327254 +170.0726 1.537503 +171.0804 18.113758 +172.0519 0.293333 +172.0883 0.11904 +173.0962 0.483253 +174.0678 0.456392 +175.0752 0.649325 +176.1074 0.109941 +179.0855 0.303096 +181.0647 10.427006 +182.0727 1.078617 +183.0805 10.867961 +184.0519 0.612424 +184.0882 0.26942 +185.0597 6.21042 +185.096 3.117669 +186.0676 1.153144 +187.0754 2.688115 +187.1117 0.393723 +188.0832 0.129776 +189.0908 0.740469 +191.0855 0.296347 +193.0648 1.325713 +194.0726 0.755915 +195.0805 0.984082 +197.0599 0.374963 +197.096 1.593973 +198.0676 2.248688 +198.1043 0.11525 +199.0752 100 +200.0826 0.703459 +201.0907 1.538519 +203.0942 0.401948 +203.1061 0.494737 +207.0804 0.347591 +208.0885 0.28395 +209.0605 0.371448 +209.0961 0.626595 +210.0678 0.671771 +211.0754 2.230403 +211.1121 0.215097 +212.083 0.590936 +213.091 16.630831 +214.0625 0.23317 +214.0859 0.128248 +214.0989 0.248067 +215.1068 1.263561 +217.086 0.128341 +223.0753 0.41229 +225.091 4.637738 +226.0868 0.118233 +226.0988 0.236594 +227.0703 0.105501 +227.1064 0.47549 +228.0776 0.369434 +228.102 0.46187 +229.1223 0.406481 +237.0913 0.100107 +239.1068 0.284195 +241.0858 16.54393 +242.0937 0.296797 +242.1175 0.272433 +243.1016 5.812805 +251.1068 0.126756 +254.1176 0.106009 +255.1019 0.451806 +256.1327 0.397235 +257.1174 1.721383 +257.1412 0.27854 +266.1175 0.237375 +267.1257 0.288836 +268.1335 0.375167 +269.1173 0.253587 +270.1114 0.150968 +272.1284 0.13137 +272.1649 0.196275 +282.1483 0.326389 +284.1277 0.218161 +285.1361 1.746554 +300.1594 21.532456 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +70.0651 0.373179 +77.0382 0.130928 +78.0336 0.105469 +80.0494 8.91222 +84.0807 15.18555 +92.0494 0.264751 +94.065 1.252787 +105.0698 0.28727 +106.065 31.560212 +115.0542 1.084135 +117.0571 13.344391 +120.0807 13.708824 +130.0651 62.043701 +131.0728 0.368759 +132.0806 100 +134.0965 0.126662 +163.1227 71.209415 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +162.1278 1.480985 +208.0889 1.467598 +224.0839 1.686826 +238.0995 100 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +151.0761 0.918325 +176.0356 0.850071 +179.0718 2.350131 +180.0296 1.198408 +190.051 0.638472 +192.0667 4.252901 +193.0255 15.178545 +194.0458 23.456911 +207.0413 2.98508 +208.0606 0.993641 +209.0211 1.647401 +209.0692 2.742734 +210.0278 3.496845 +221.0575 2.112428 +222.0645 6.238904 +239.0673 100 + +# SampleName = 4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL)-2H-CHROMEN-2-ONE +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +# InChIKey = PJVWKTKQMONHTI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0976 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +161.0244 100 +250.0632 7.887208 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +81.0335 0.478851 +91.054 0.431208 +119.0492 1.408842 +121.0284 1.735527 +128.0622 0.261888 +129.0699 1.36234 +131.0859 0.352481 +133.0284 3.294153 +137.0232 71.053296 +141.0699 1.263423 +143.086 0.300631 +145.0283 13.969765 +149.0232 3.172624 +153.0698 2.463404 +155.0856 1.098168 +157.0648 6.560215 +159.0443 0.504875 +165.0698 3.961801 +169.065 0.433291 +171.0804 2.855255 +181.0648 6.920142 +183.0802 0.61411 +184.0513 0.242875 +185.0597 5.51134 +187.0754 0.548381 +193.065 0.596239 +199.0752 100 +209.0596 4.688981 +209.0712 1.201022 +210.0678 0.73638 +211.0753 5.001975 +213.0545 1.489973 +227.0701 52.536608 +237.0545 23.966232 +255.0659 0.42832 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +121.0647 100 +159.0803 23.53861 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 433.111600 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0013 6.880414 +152.0067 0.620564 +177.0219 3.304618 +270.9572 0.779839 +271.0679 100 +271.2103 2.024883 +271.3528 2.300786 +271.5428 1.153906 +271.7962 0.380967 +272.0656 20.534125 +273.0651 1.626882 +313.067 0.454575 + +# SampleName = 8-HEPE +# InChI = InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 +# InChIKey = WLOUCHKFBGGNEB-LJQANCHMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711799999752 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011011000000100000011000010110101100010000000000000000000000000000 +109.04 3.875969 +110.96 9.302326 +111.12 17.829457 +120.96 4.651163 +127.04 17.829457 +137.04 3.100775 +155.145 16.27907 +161.074 23.255814 +171.04 1.550388 +201.12 3.100775 +255.2 14.728682 +273.12 2.325581 +299.1 3.100775 +317.192 100 + +# SampleName = 9-KODE +# InChI = InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ +# InChIKey = LUZSWWYKKLTDHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.271180000032 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000100100000011000010110101100010000000000000000000000000000 +221.205 0.915088 +222.418 0.085124 +236.16 2.532454 +237.2 0.205718 +237.8 0.120593 +292.4 0.063843 +293.157 100 +293.915 0.751933 +294.209 0.461091 +294.58 0.205718 +294.92 0.05675 + +# SampleName = 9-HOTrE +# InChI = InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 +# InChIKey = RIGGEAZDTKMXSI-QGZVFWFLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.271180000032 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011011000000100000011000010110101100010000000000000000000000000000 +148.01 15.846995 +164.107 2.185792 +165.2 1.092896 +171.11 5.464481 +177.04 27.322404 +192.125 11.47541 +193.2 1.092896 +203.04 1.092896 +204.16 1.639344 +205.063 68.852459 +205.52 1.639344 +217.12 1.639344 +220.113 97.814208 +221.12 100 +222.16 1.092896 +222.32 1.092896 + +# SampleName = D-beta-Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = BUZICZZQJDLXJN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208520000081762 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.06604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000000011001000011000001100000010100101111111010010000000000000000000000000000 +60.0456 100 +84.0444 31.950509 +102.0553 83.842795 +120.066 59.810771 + +# SampleName = Kaempferol-3-Glucoside-2''-p-coumaroyl +# InChI = InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3+/t21-,24-,26+,29-,30+/m1/s1 +# InChIKey = IKONEAPXVKTZFF-KKBGQYQZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5331079998995847 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.14515 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +119.0483 9.6 +147.0427 100 +148.0462 3.131163 +165.0528 2.253023 +231.0634 5.726512 +273.0742 3.825116 +287.0529 27.339535 +291.0838 16.018605 +309.0946 32.762791 +595.1451 2.647442 + +# SampleName = Phosphoarginine +# InChI = InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1 +# InChIKey = CCTIOCVIZPCTGO-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.28220999994574 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000011000000000000001000000011000101000001100110100101010100001100001110011101000110000101110100011100101111111010010000000000000000000000000000 +76.9 0.091505 +83.8 0.106756 +104.9 0.076254 +112 0.122007 +121.3 0.091505 +125.7 0.030502 +128.8 0.427025 +163 0.228763 +164.9 0.274516 +168.3 0.091505 +172.4 0.335519 +173.1 0.732042 +175.2 1.296325 +177.2 0.213512 +183.4 0.061004 +187.3 0.183011 +192.4 0.808296 +195.4 0.244014 +202.4 0.106756 +205.2 0.106756 +209.1 0.686289 +219.4 2.44014 +220.2 0.198261 +223.4 0.198261 +237 0.274516 +238.3 2.470642 +255.3 100 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -276.5745240000115 +# MSLevel = MS2 +# IonizedPrecursorMass = 448 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +58.1 3.072626 +64.9 1.117318 +68.2 7.541899 +71.1 8.379888 +72.1 27.374302 +74 4.748603 +80.3 4.189944 +81.4 4.189944 +82.3 22.905028 +82.9 10.055866 +84.2 46.648045 +85 1.955307 +86.2 29.329609 +88.2 4.748603 +92.1 3.910615 +94 2.793296 +96.1 7.821229 +96.5 3.351955 +98.1 4.469274 +99 12.290503 +100.2 51.117318 +102.2 22.905028 +109.3 95.530726 +110.1 27.094972 +112.3 100 +113.4 6.424581 +114 25.977654 +118.4 46.927374 +120.1 2.793296 +121 3.072626 +123 3.631285 +124.1 4.748603 +127.2 12.569832 +133.2 5.027933 +134.2 1.955307 +135 1.117318 +137.2 1.675978 +142.3 29.608939 +145.2 10.614525 +149.4 1.955307 +151.2 6.703911 +157 3.351955 +160.4 22.625698 +163.3 43.854749 +164.1 1.955307 +173.3 38.826816 +175.3 8.659218 +183.4 0.837989 +185.5 1.117318 +187.2 3.631285 +192.9 1.117318 +199.5 5.307263 +201.2 5.027933 +205.5 2.793296 +208.5 0.558659 +215.4 3.631285 +226.2 6.424581 +236.4 2.234637 +254.4 33.798883 +268.4 1.117318 +271.6 2.513966 +278.6 2.513966 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.48784400000727 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +45 0.36523 +59.1 4.309715 +60.2 2.702703 +61 1.82615 +61.9 0.803506 +74.9 2.483565 +75.9 2.118335 +84.3 0.438276 +89.7 0.876552 +90.4 1.241782 +93.2 5.405405 +93.5 0.803506 +100.1 0.36523 +100.4 0.219138 +101.7 0.219138 +108 0.73046 +110.9 0.36523 +144.1 100 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-XWWYUOLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602199999861114 +# MSLevel = MS2 +# IonizedPrecursorMass = 516.29961 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +55.0527 5.28967 +67.0528 6.29843 +69.0689 3.38611 +70.0282 1.03502 +79.0536 6.38719 +81.0694 13.84191 +83.0481 2.40614 +83.0857 3.80952 +85.0649 2.35217 +91.0546 8.1804 +93.0701 14.33369 +95.0856 14.98141 +97.1014 1.32902 +105.0704 21.38659 +107.0862 18.74775 +108.0119 9.06801 +109.0609 1.26424 +109.102 9.52141 +117.0705 5.80185 +119.0858 22.96989 +121.1014 8.8569 +123.0811 4.12499 +123.1202 1.93235 +126.0225 100 +128.0642 1.20907 +129.0705 4.98621 +131.0869 15.74907 +133.1019 18.50786 +135.117 6.11131 +137.0976 1.99112 +141.0702 1.48615 +142.0785 2.4997 +143.0868 18.21998 +144.0939 1.63848 +145.1022 24.62516 +147.1173 13.00228 +149.0949 2.23941 +149.1142 1.78601 +149.1347 1.93595 +155.0863 6.45796 +156.0939 2.67842 +157.1021 33.76514 +158.1099 1.03526 +159.1179 23.47367 +161.1326 6.5851 +163.1149 1.77762 +164.0376 1.08084 +167.086 2.24061 +168.0945 1.11047 +169.1022 13.60202 +170.1086 2.64963 +171.1176 22.58606 +173.132 8.30395 +175.129 5.24049 +177.1305 1.24745 +179.0859 1.95514 +181.1022 4.90464 +182.1104 1.10783 +183.1182 20.35504 +184.1256 1.55212 +185.086 2.38815 +185.1317 25.80065 +187.1418 9.03922 +189.1409 2.80916 +193.1027 1.6001 +194.1102 3.79753 +195.1188 5.17692 +196.1257 3.1762 +197.1336 8.79693 +198.1408 1.27384 +199.1489 20.65491 +201.164 5.2273 +207.1165 1.96593 +208.0644 4.47763 +208.1267 1.06861 +209.1334 31.31822 +210.1405 2.42533 +211.1484 9.97601 +212.1447 1.0481 +213.1645 13.33813 +215.1729 2.59686 +221.1335 2.0427 +223.1488 5.18412 +225.1639 7.24001 +227.1563 16.28883 +229.1588 2.19024 +235.1496 1.96713 +237.1643 3.93667 +239.18 7.23042 +241.1842 4.13578 +243.1752 1.12858 +249.1628 1.83999 +251.1788 1.3578 +253.1928 2.42773 +254.202 1.02627 +263.1793 2.65563 +265.1927 1.18388 +267.1996 1.00984 +277.1954 1.77162 +281.1989 1.11515 +293.2273 3.03107 +295.2288 5.29447 +309.237 1.3614 +319.2429 5.09656 +337.2541 1.83639 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +77.8 100 +78.5 15.47619 + +# SampleName = L-(+)-Tartrate +# InChI = InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 +# InChIKey = FEWJPZIEWOKRBE-JCYAYHJZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +34.8 0.155666 +40.8 0.0467 +43 3.860523 +45 0.466999 +46.9 0.171233 +57 1.650062 +59.1 14.352428 +72.9 50.871731 +74.4 2.070361 +74.9 7.627646 +77 0.155666 +84.9 0.358032 +87.3 97.836239 +103.2 24.657534 +104.9 9.604608 +106.2 0.077833 +119.3 0.031133 +121.2 0.389166 +130.9 7.347447 +138.8 0.077833 +147.9 0.062267 +148.9 100 + +# SampleName = N-Ethylglutamine +# InChI = InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +# InChIKey = DATAGRPVKZEWHA-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799995996 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011101001110011001011011000001100100011100101111111110010000000000000000000000000000 +39 0.12072 +41.1 1.613257 +43.1 0.087796 +44.2 1.174276 +46 8.977173 +55 0.087796 +56.2 14.102283 +57.3 0.658472 +61.4 0.043898 +67.9 0.219491 +69 0.713345 +69.9 0.109745 +72 1.712028 +74.1 0.48288 +76 0.065847 +83.2 1.404741 +84.1 100 +84.9 4.060579 +87.3 0.109745 +90.3 0.065847 +91 0.065847 +94.1 0.087796 +95.1 0.197542 +102.2 0.526778 +106.6 0.043898 +111.2 0.614574 +112.4 0.471905 +112.6 0.131694 +119.2 0.087796 +129.2 0.043898 +130.2 0.252414 +146.2 0.065847 +158.2 0.274363 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.21163199996909 +# MSLevel = MS2 +# IonizedPrecursorMass = 380 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +56.8 2.941176 +82.4 24.509804 +91.4 2.941176 +99.3 37.254902 +129.7 6.862745 +134.1 10.784314 +148 26.470588 +149.3 23.529412 +161.9 2.941176 +168 8.823529 +176.3 17.647059 +179 13.72549 +197.9 2.941176 +198.9 5.882353 +213.4 7.843137 +217.1 7.843137 +233.2 100 +245.3 12.745098 +246.2 2.941176 +247.3 7.843137 +251.5 8.823529 +265.6 5.882353 +285.1 2.941176 +345.2 4.901961 +348.6 16.666667 +380.7 37.254902 + +# SampleName = Epinine +# InChI = InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3 +# InChIKey = NGKZFDYBISXGGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000101000000100010000001110110100010001100010000001100011001101111011111111111000000000000000000000000000 +45.8 0.077543 +50.1 1.287221 +63.8 0.139578 +67.8 0.418734 +73 0.093052 +75.7 0.279156 +78.4 2.109181 +79.1 0.093052 +82 0.94603 +83.1 0.124069 +88.9 1.349256 +91.1 0.310174 +92.4 0.062035 +93 0.062035 +96.5 0.170596 +103.7 0.124069 +107.3 0.217122 +108 1.008065 +109.3 0.992556 +117.9 0.201613 +119.4 0.868486 +121.4 0.062035 +123.2 0.372208 +132.2 0.728908 +133.2 0.868486 +134 0.046526 +136.1 3.225806 +137.2 16.253102 +149.9 0.558313 +151.2 29.606079 +168.2 100 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.01113599999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +59.3 15.183246 +70 3.141361 +74.2 100 +85.9 38.219895 +88.7 2.617801 +89.4 8.900524 +96.5 4.712042 +98.1 33.507853 +100.8 4.712042 +127.9 17.801047 +140.1 3.664921 +149.4 2.094241 +157.8 8.376963 +194.5 59.162304 + +# SampleName = Phosphatidylethanolamine 19:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = PITVJCPCBXGCHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.55 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +248.89 0.960914 +255.04 0.986885 +280.31 1.324503 +283.11 39.007921 +284.06 1.272562 +297.08 74.717569 +298.15 10.388261 +327.07 100 +328.33 6.661473 +357.35 0.908973 +358.3 0.766134 +383.93 1.207635 +388.09 2.519153 +420.01 1.61018 +463.08 1.480327 +476.51 4.038437 +489.95 0.844046 +494.12 38.618361 +495.15 11.712765 +525.02 1.272562 +727.9 1.350474 +729.25 3.726789 +729.99 1.597195 +743.2 3.869627 +744.09 3.687833 +747.59 0.688222 +804.99 0.908973 + +# SampleName = Phosphatidylcholine 16:0-20:5 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- +# InChIKey = RKFHFBWDNSYADY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.83 0.052983 +257.07 0.085656 +283.14 0.041798 +301.04 0.602826 +479.99 0.14482 +526.08 0.073882 +694.31 0.104199 +719.12 0.053277 +720.18 0.061225 +764.15 100 +778.84 0.478022 +779.45 0.128925 + +# SampleName = Phosphatidylethanolamine lyso 18:0 +# InChI = InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) +# InChIKey = KIHAGWUUUHJRMS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.4364939999845774 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.31 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +140.22 0.054562 +195.89 1.150435 +196.82 0.038841 +213.82 1.076452 +214.87 0.146116 +255.13 0.135019 +283.13 100 +284.19 2.707777 +302.8 0.096178 +368.17 0.038841 +373.1 0.184957 +398.15 0.054562 +398.92 0.111899 +419.03 0.295932 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +71.9997 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +177.07 0.104 +179.0729 0.157744 +194.096 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +89.0387 5.738781 +90.0465 19.203869 +91.0544 0.895328 +115.0417 1.7839 +115.0544 0.713592 +116.0497 0.364937 +133.0524 2.014288 +152.0622 0.870412 +165.07 69.653619 +166.0652 0.737106 +166.0778 13.054366 +167.0731 6.928378 +176.0624 0.603002 +178.0653 1.381687 +178.0778 0.595865 +190.0653 1.199664 +191.073 13.145139 +192.0808 59.215778 +193.0886 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.07 0.881374 +166.078 0.193107 +167.0731 1.97049 +190.0652 0.358862 +191.0731 2.294665 +192.0808 6.477829 +193.0885 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0496 1.061519 +93.0573 1.128198 +110.0601 0.658794 +128.0621 1.161776 +129.0699 0.455816 +143.0856 3.725571 +152.0621 2.554401 +153.0699 18.570926 +154.0652 0.242281 +155.073 1.332021 +168.0808 0.388233 +169.0886 3.459234 +170.0964 100 +181.076 0.74075 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0386 0.212272 +92.0495 1.834682 +119.0603 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 100 +85.1011 36.275097 +270.315 2.984381 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +92.0496 1.889962 +108.0684 1.027431 +109.0761 100 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-24:4 +# InChI = InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,34,36,39,42,46H,3-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,36-34-,42-39+ +# InChIKey = LAUMCRQBKCWQHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.914721999919493 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.60 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.18 0.220481 +260.94 0.112637 +267.28 0.359479 +272.96 0.153378 +287.26 0.584753 +315.53 0.510461 +316.15 0.330721 +342.23 0.428979 +359.14 100 +360.19 16.186162 +405.04 0.086275 +446.25 5.257986 +447.22 0.577564 +464.17 17.942819 +465.26 3.338366 +494.31 0.301963 +500.86 0.548805 +518.23 0.359479 +594.61 0.167757 +717.86 0.263618 +719.77 0.141395 +732.28 78.481559 +746.12 0.138999 +746.99 0.127016 +763.04 0.342704 + +# SampleName = Phosphatidylcholine 17:1-18:1 +# InChI = InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29-32,41H,6-28,33-40H2,1-5H3/b31-29-,32-30- +# InChIKey = OPXAZFYJOBVDTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.53 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.45 0.303142 +303.14 2.552128 +461.97 0.720986 +484.16 0.520257 +494.26 0.766048 +659.89 0.467003 +748.15 100 +749.08 11.761091 +749.78 0.36459 +756.2 9.38921 +766.55 0.852075 +768.23 0.802917 +769.4 0.303142 +770.49 0.397362 +773.65 0.487485 +811.02 0.303142 + +# SampleName = Phosphatidylethanolamine 18:0-20:3 +# InChI = InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- +# InChIKey = BDESLISUEJTDHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.87915000007888 +# MSLevel = MS2 +# IonizedPrecursorMass = 768.55 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +260.96 0.741032 +262.37 0.117106 +267.09 0.117586 +283.12 40.439052 +284.15 3.366801 +287.48 0.065752 +303.06 0.247651 +305.04 100 +306.13 8.001133 +406.35 0.042235 +420.22 0.066232 +440.92 0.071032 +462.25 1.454228 +480.09 14.131447 +481.16 1.059235 +484.05 0.923411 +485.33 0.112307 +501.98 1.036677 +502.94 0.121906 +691.48 0.239012 + +# SampleName = Phosphatidylcholine 16:1-20:4 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- +# InChIKey = QSBABJGBCMSZOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +478.53 3.047795 +551.92 3.57885 +658.52 5.864696 +764.1 100 +806.27 3.117063 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:4 +# InChI = InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = QDRJMAHGAQYRIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.0143379998435194 +# MSLevel = MS2 +# IonizedPrecursorMass = 722.51 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +205.43 0.047826 +218.96 0.03397 +230.97 0.11867 +239.35 0.136325 +255.16 0.886115 +256.24 0.705316 +259.01 7.806525 +260.19 0.225942 +267.19 0.243151 +283.17 0.066375 +285.11 0.385957 +301.44 0.149734 +303.09 100 +304.08 2.584594 +375.06 0.446074 +391.23 0.109507 +392.3 0.220132 +409.3 0.03397 +418.11 4.392805 +419.15 0.157556 +436.09 36.150575 +437.21 1.347163 +465.31 0.194431 +466.37 0.217227 +482.24 0.235552 +482.95 0.038663 +484.93 0.107049 +525.1 0.075091 + +# SampleName = Phosphatidylinositol 16:0-20:3 +# InChI = InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = TYVNWAWTRSCTFD-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.53 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +254.74 37.383721 +255.4 16.046512 +296.91 14.418605 +305.24 17.034884 +305.94 11.802326 +391.12 100 +391.94 23.430233 +441.09 16.395349 +461.3 5.872093 +462.07 6.860465 +528.89 5.523256 +553.24 94.011628 +554.29 15.348837 +571.21 21.744186 +572.12 4.244186 +603.18 30.930233 +604.02 5.872093 +624.65 8.895349 +654.84 14.534884 +696.95 3.255814 +698.04 12.732558 +771.35 18.313953 +772.35 11.802326 +773.26 14.418605 +785.04 21.162791 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790839999897 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.045 43.81398 +70.03 0.30923 +88.04 10.2866 +106.05 100 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +428.104858 6.242924 +492.102875 100 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.991501 20.513186 +79.957817 9.337379 +80.965561 1.069337 +85.029907 1.360067 +95.952667 54.782138 +96.918892 0.769556 +96.960342 100 +96.97448 1.009911 +101.024734 0.821844 +127.924652 0.852485 +138.970947 0.787344 +220.083588 3.044981 +259.013367 4.14891 +269.033813 1.146368 +274.990723 3.364555 +299.046906 1.195754 +462.091766 1.366077 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +69.9608 100 +70.923386 0.749788 +75.013527 0.176423 +88.024231 1.010889 +98.013565 0.383107 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 237.11 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +118.119705 100 + +# SampleName = Luteolin-7-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 +# InChIKey = PEFNSGRTCBGNAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014539999995122344 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.0933 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +103.6185 1.751927 +107.0128 1.156272 +116.1986 1.646811 +119.034 0.840925 +133.031 1.471619 +147.5337 0.875964 +149.991 1.68185 +151.0033 5.430974 +151.0322 1.016118 +172.9781 0.805886 +175.036 0.770848 +175.0557 0.770848 +194.7266 1.506657 +196.0549 0.770848 +198.6422 0.770848 +199.042 1.751927 +201.0433 1.19131 +203.6675 0.735809 +203.8725 1.086195 +216.0327 0.840925 +227.0343 2.312544 +255.0271 1.086195 +255.0448 0.840925 +256.0378 3.468816 +283.0259 0.946041 +284.0308 77.960757 +284.0722 2.838122 +284.0894 1.68185 +284.1076 1.121233 +284.1888 0.946041 +284.9496 0.875964 +285.0393 100 +285.0858 3.328662 +285.1023 1.576734 +285.1245 2.697968 +285.1981 1.751927 +285.3126 1.121233 +285.3738 0.875964 +285.4334 0.805886 +285.6585 0.981079 +286.2645 1.226349 +286.7346 0.700771 +297.0404 2.487737 +330.9191 0.981079 +357.8011 1.296426 +360.4881 3.398739 + +# SampleName = 4-Hydroxy-2',3,4',6'-tetramethoxychalcone +# InChI = InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ +# InChIKey = BAHHZVVNFAOLAZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012360000027911155 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.1187 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +100.0502 0.216537 +103.3059 0.168418 +104.027 0.224557 +105.0305 0.481193 +120.0177 0.200497 +123.8303 0.256636 +131.0205 0.176438 +133.0319 0.344855 +139.0362 0.264656 +147.0462 0.304756 +148.0458 0.176438 +160.0198 0.489213 +165.0178 0.328815 +166.0372 0.240597 +175.0299 0.248617 +177.0186 0.160398 +177.0526 0.192477 +179.0371 0.344855 +183.0441 0.192477 +191.8916 0.248617 +195.7834 0.200497 +198.0256 0.392975 +207.0499 0.168418 +211.041 0.272676 +212.0432 0.344855 +214.0531 0.192477 +222.0311 1.042586 +225.0543 0.296736 +226.0214 0.232577 +233.5422 0.368915 +237.0579 1.708236 +239.0262 0.256636 +240.0771 0.176438 +242.0589 0.232577 +249.0176 1.026546 +249.0451 0.328815 +251.0467 0.176438 +253.048 1.403481 +254.0557 1.780415 +255.0341 1.010506 +257.0973 0.280696 +257.4668 0.360895 +266.0213 1.106745 +267.0408 0.256636 +269.0393 0.288716 +269.0558 0.168418 +269.0821 2.365867 +269.1001 0.184457 +269.1258 0.192477 +270.0525 0.75387 +274.1666 0.184457 +281.0472 3.913706 +281.1022 0.216537 +282.0657 0.497233 +283.0264 0.826049 +283.059 0.521293 +285.0779 1.379421 +295.0665 0.208517 +296.0615 0.232577 +296.0783 0.192477 +297.0708 0.609512 +298.0127 0.224557 +298.0487 4.106183 +299.0932 0.168418 +300.0906 0.200497 +300.0987 0.577432 +311.1115 0.304756 +313.0714 6.423931 +313.1178 0.336835 +328.0944 100 +328.1488 4.042024 +328.1725 1.48368 +328.2137 0.930307 +328.2363 0.304756 +328.2637 1.194964 +328.291 0.168418 +328.3242 0.521293 +328.3563 0.497233 +328.4019 0.417034 +328.4208 0.352875 +328.4731 0.352875 +328.5134 0.344855 +328.5383 0.425054 +328.6002 0.184457 +328.6387 0.304756 +328.6691 0.392975 +328.7045 0.649611 +328.7319 0.160398 +328.7705 0.208517 +328.7998 0.376935 +328.814 0.344855 +328.8563 0.296736 +328.883 0.288716 +328.939 0.360895 +328.9909 0.392975 +329.0376 0.200497 +329.0904 0.593472 +329.1346 0.400994 +329.1829 0.168418 +329.2396 0.360895 +329.2716 0.232577 +329.3042 0.264656 +329.3482 0.224557 +329.3866 0.304756 +329.4194 0.184457 +329.5216 0.208517 +329.5672 0.160398 +329.6429 0.176438 +329.6988 0.192477 +330.2088 0.184457 +343.117 19.857246 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801799999525 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +103.0544 1.300702 +129.0338 6.311099 +137.0237 13.535654 +155.0342 1.930403 +211.0752 1.036383 +239.0703 100 +240.0736 13.782481 +241.0762 1.379414 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2745399999121 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +300.0267 15.181859 +301.0343 18.968053 +302.0378 3.467481 +447.0926 100 +447.1703 1.338337 +448.096 22.966091 +449.098 5.161618 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +79.0543 0.925955 +93.0699 0.807941 +135.1169 100 +152.1436 24.127712 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +53.0385 20.664296 +65.0386 7.782769 +77.0385 80.311776 +78.0339 7.247536 +79.0541 6.131012 +92.0256 71.387051 +92.0493 11.431211 +95.049 9.751363 +102.0336 13.968063 +105.0333 4.675127 +105.0446 42.332756 +120.0203 9.211702 +120.0442 8.296238 +130.0398 100 +135.0438 16.458605 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031335999977955 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0738 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +50.0151 14.122307 +51.023 33.835158 +52.0182 53.498139 +53.0022 1.764723 +56.0131 49.015374 +62.0151 1.709816 +63.0229 10.751735 +65.0022 1.353776 +65.0386 1.695613 +72.0443 100 +72.9839 0.525989 +74.015 2.301154 +75.0229 2.977245 +77.0386 0.291854 +78.0338 9.492899 +79.0178 2.876513 +80.013 11.740955 +84.984 0.368953 +85.9917 1.129108 +86.9996 1.382507 +106.0288 1.371443 +114.0106 0.706373 + +# SampleName = Danofloxacin +# InChI = InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) +# InChIKey = QMLVECGLEOSESV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04572000000280241 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.1561 +# NumPeaks = 245 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110010111010001001111110001011001100110101111001111000111111100111111101011111111111111000000000000000000000000000 +53.0022 1.895212 +53.0386 0.622414 +54.0339 0.447994 +55.0417 0.27785 +55.0543 1.948244 +56.0495 0.612374 +57.0573 0.394225 +58.0651 0.261321 +60.0245 0.109933 +65.0386 1.962891 +66.0464 0.308678 +67.0417 11.945938 +67.0543 1.327199 +68.0495 3.663647 +69.0573 0.111528 +69.0698 0.284202 +70.0652 10.31432 +74.0964 0.135478 +75.0479 0.107163 +79.0417 0.156296 +79.0543 1.089963 +80.0495 6.714197 +81.0574 5.172748 +82.0651 100 +83.0729 7.8666 +84.0808 3.413585 +93.0573 0.102602 +94.0652 6.145206 +95.0492 0.586859 +95.0606 0.104092 +96.0445 0.727831 +96.0808 4.085554 +97.0761 0.815124 +105.0449 0.359317 +107.0293 0.142297 +109.0449 0.244071 +115.0417 0.137781 +115.0542 0.558966 +116.0495 0.45519 +117.0574 0.345137 +122.0401 0.4198 +126.0466 0.121343 +127.0545 0.526903 +128.0496 0.573221 +128.0621 0.327329 +129.0449 0.315091 +129.0702 0.111679 +130.0653 0.239103 +132.0243 0.271813 +133.0449 1.579519 +134.0401 0.364811 +134.0603 0.141544 +135.0479 1.253364 +136.0559 0.925493 +140.0495 0.832555 +141.0575 0.549979 +142.0653 0.15592 +143.0608 0.113861 +144.0444 0.289726 +145.0323 0.102286 +145.0648 0.511022 +146.0401 0.837583 +146.047 0.118904 +146.0527 1.753728 +146.0593 0.140821 +147.048 0.315708 +147.0606 0.597803 +148.0558 1.660369 +149.0512 0.720244 +150.035 0.473705 +151.0429 0.536702 +152.0498 0.696476 +153.0577 0.138383 +154.0652 2.782907 +155.0605 1.339979 +155.0729 0.487449 +156.0683 0.327555 +156.081 0.156401 +158.0402 0.353913 +158.0601 0.153827 +159.0482 0.985464 +159.0607 0.141213 +160.0437 0.549196 +160.0558 2.559429 +161.0274 0.33904 +161.0513 1.136477 +161.0636 0.942654 +162.0353 0.660875 +162.0591 1.230875 +162.0714 0.367536 +163.0429 0.330009 +163.0669 0.355253 +164.0506 1.048823 +165.0702 0.496827 +166.0529 0.119702 +166.0655 0.302868 +167.0604 1.593533 +167.0729 0.318117 +168.0684 2.440299 +168.0807 0.276721 +169.0761 0.616273 +170.0602 0.616228 +171.0478 0.285873 +171.0555 0.276736 +172.0558 9.635321 +173.0516 1.370146 +173.0636 2.1996 +174.0351 0.975529 +174.0591 0.948344 +174.0713 1.590432 +175.0429 0.247849 +175.0669 0.800568 +176.0507 0.367762 +176.0746 0.12908 +177.0821 0.120485 +178.0427 0.506581 +178.0542 1.020899 +178.0663 2.690601 +179.0378 0.629324 +179.0606 2.253882 +180.0448 0.519677 +180.0684 0.335608 +180.081 0.333486 +181.0761 0.774571 +182.0398 0.149236 +182.0597 0.444111 +182.0843 0.300309 +183.055 0.11484 +183.068 0.117384 +183.0919 0.149236 +184.0558 0.382393 +184.0634 0.41274 +184.0756 0.22414 +185.051 0.14174 +185.0637 1.06788 +185.0714 0.374219 +186.059 1.385635 +186.0715 0.802359 +187.0303 1.938339 +187.043 0.717384 +187.0668 8.703506 +188.0143 1.822611 +188.038 0.115156 +188.051 0.576277 +188.0744 0.415119 +189.046 1.387893 +189.0824 0.38426 +190.0539 0.406915 +190.0665 0.121734 +191.0619 0.563783 +191.0731 0.412499 +192.0457 0.281778 +192.0686 0.375318 +192.0804 0.457237 +193.0538 0.269947 +193.0763 1.120596 +194.0838 0.326034 +195.0192 0.344761 +195.0318 0.11624 +195.0554 0.525081 +195.092 0.278045 +196.0628 0.439429 +197.0508 0.35033 +197.0706 0.518563 +197.1077 0.121764 +198.0587 0.66363 +198.0716 0.556949 +199.0667 3.962706 +200.0507 1.749799 +200.0746 1.129537 +201.0586 1.756362 +201.0823 0.84094 +202.0301 0.252425 +202.0541 0.380647 +202.0664 2.634197 +202.0903 0.715021 +203.0617 3.81493 +204.033 0.306345 +205.0536 0.69619 +205.0765 0.417226 +206.025 0.152849 +206.0839 0.385088 +207.0559 0.398651 +207.0917 0.28369 +208.0862 0.223523 +211.0668 1.061648 +212.0749 0.73048 +212.0871 1.777678 +213.0462 0.155995 +213.0824 1.504058 +214.0546 0.115442 +214.0666 0.475782 +214.0904 0.726582 +215.0253 5.957585 +215.0618 5.789427 +216.0696 0.450644 +217.041 2.502182 +217.0772 0.532563 +218.0488 1.337782 +218.0838 0.104995 +219.0919 0.667017 +220.0408 0.397627 +221.0482 0.129697 +221.071 0.623257 +221.1075 0.12768 +222.0441 0.104243 +222.0709 0.11198 +223.0506 0.129637 +223.0666 0.145774 +223.0868 0.257919 +224.0749 0.434989 +225.0823 0.469219 +226.0533 0.64254 +227.0617 2.523663 +227.0979 0.464764 +228.0533 0.299782 +228.0692 0.257799 +229.0772 1.037548 +230.085 0.15178 +231.0927 0.517555 +233.036 2.616284 +233.0481 0.275546 +234.0562 0.108879 +235.0516 1.335795 +235.0867 0.249249 +236.0593 0.433242 +236.0825 0.140415 +237.1025 0.355177 +238.0976 0.374912 +239.0615 0.301543 +239.0982 1.150205 +240.0701 0.241933 +241.0771 0.929542 +243.0566 0.302296 +244.0644 0.129637 +247.0519 0.54602 +253.0773 0.429389 +254.049 0.150516 +255.0566 15.365078 +256.0646 0.147234 +259.0514 0.136275 +273.0672 4.467541 +275.0824 0.112672 +278.0928 0.278015 +298.0983 0.105522 + +# SampleName = Bupivacaine +# InChI = InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) +# InChIKey = LEBVLXFERQHONN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951600001528277 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2274 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001110010010100000000011101111110110001011000101011101101101111001011110111111000000000000000000000000000 +84.0808 0.105083 +140.1433 27.500809 +289.2274 100 + +# SampleName = Venlafaxine N-Oxide +# InChI = InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = LASJEFFANGIOGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001001000010010000000000110001101100100101010000000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +50.0151 5.543955 +51.0229 3.18095 +52.0307 1.713539 +53.0022 0.678877 +53.0386 6.146242 +53.9975 0.157322 +55.0178 0.787272 +55.0542 1.585303 +57.0335 0.501763 +58.0651 0.900843 +62.0151 0.217791 +63.0229 1.618125 +65.0386 14.386193 +66.0463 0.785073 +67.0542 0.49305 +67.9892 0.206949 +76.0307 1.195593 +77.0385 11.248693 +78.0463 100 +79.0178 0.394078 +79.0541 5.370871 +81.0335 0.678775 +81.0698 2.062079 +89.0386 0.674526 +90.0464 0.297644 +91.0542 22.782214 +92.0257 0.161958 +93.0698 0.392224 +94.0413 0.474094 +95.0491 17.986453 +102.0463 0.338935 +103.0541 1.147861 +104.0621 0.200962 +105.0447 10.42721 +106.0413 3.025148 +107.0491 2.015103 +115.0542 1.734373 +116.0619 0.212199 +118.0651 0.172325 +119.0491 0.158752 +121.0647 7.924588 +128.0621 0.350481 +129.0698 0.177917 +131.0491 0.314962 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01636800004689576 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.2748 +# NumPeaks = 93 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +50.0151 2.698744 +51.0229 1.968353 +53.0022 1.67699 +53.0386 5.959946 +53.9975 0.323888 +54.0339 0.33178 +55.0179 0.376982 +55.0542 1.642671 +56.0495 0.458923 +62.0151 0.549003 +63.0229 2.35322 +64.0307 0.864874 +65.0386 31.904977 +66.0464 2.674765 +67.0417 0.589312 +67.0542 0.8421 +67.9893 0.125714 +68.0257 0.125343 +75.0229 0.311952 +76.0307 0.103373 +77.0385 8.956021 +78.0338 0.35861 +78.0464 2.231463 +79.0542 5.796398 +80.0494 0.493328 +81.0335 0.679288 +84.0807 0.182682 +89.0386 21.264781 +90.0465 24.587499 +91.0543 81.692374 +92.0495 0.360119 +93.0573 1.824812 +93.07 0.118664 +94.0414 0.559398 +94.0653 0.102558 +95.0492 22.660236 +96.0444 0.630974 +102.0465 2.453564 +103.0543 25.373853 +104.0495 2.384332 +104.0621 1.062813 +105.0336 1.875318 +105.0448 13.295512 +105.0699 2.375445 +106.0652 6.29563 +109.0649 0.48453 +115.0543 21.372809 +116.0496 2.823782 +116.0621 3.310032 +117.0573 49.293828 +117.0698 5.586229 +118.0651 15.057727 +119.0604 0.329287 +119.0732 0.305691 +120.0808 0.738178 +121.0285 0.17329 +122.0364 0.127842 +126.0466 0.140046 +127.0542 1.298308 +128.0495 6.204671 +128.0621 3.051732 +129.0449 0.817142 +129.0573 1.772011 +129.0699 1.488785 +130.0652 100 +131.073 6.212785 +132.0808 2.377092 +134.0601 0.161477 +140.0496 0.294245 +141.07 0.42647 +142.0652 3.892002 +143.073 20.827935 +144.0809 30.712392 +145.0649 1.388151 +145.0887 0.397943 +146.06 2.662659 +146.0964 0.408791 +152.0623 0.14987 +154.0652 0.619607 +155.0605 2.689206 +155.0732 0.447961 +156.0808 3.972595 +157.0887 2.434571 +158.0965 5.991579 +160.0759 0.356677 +161.0471 0.117639 +167.0729 0.173845 +168.0809 0.504753 +170.0964 2.220656 +171.1043 0.270547 +172.1121 2.722424 +184.1123 0.161204 +186.1279 0.374918 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +63.9625 87.799703 +65.0145 35.346461 +97.9942 100 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 146 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +56.0495 0.313203 +70.0652 1.707993 +109.0446 0.268957 +116.0496 0.895686 +130.0654 0.82825 +135.048 1.029661 +136.0559 2.386078 +137.0634 0.313579 +143.0605 0.587459 +143.0733 0.287139 +144.0451 0.645935 +144.056 0.276513 +144.0809 0.334778 +146.04 0.280435 +148.0557 2.189741 +149.0511 0.30017 +149.0637 0.678674 +150.0721 0.793492 +151.0428 0.280243 +151.0671 0.658177 +152.0745 4.024117 +155.061 0.884097 +156.0683 1.571352 +157.0759 1.621955 +158.06 0.415758 +159.0542 0.214944 +159.0922 0.51446 +160.0562 0.352444 +161.0512 0.548212 +161.064 0.803628 +162.0354 1.745097 +162.0588 0.388594 +162.0719 0.680709 +163.0432 1.198201 +163.0668 3.94005 +163.0796 0.242206 +164.0507 2.469446 +165.0449 0.60276 +165.0588 0.782895 +165.0825 7.837549 +167.0605 0.516006 +169.0762 0.781497 +170.0711 0.38051 +171.055 0.395045 +171.0918 2.948423 +172.0762 0.802392 +174.0591 0.843396 +175.0668 2.391001 +176.0502 1.192733 +176.0746 11.908117 +177.0582 1.375693 +177.0823 1.733951 +178.0291 0.287126 +178.0536 1.435001 +178.0667 1.456723 +178.0896 0.336253 +179.0617 3.905543 +179.0983 4.491311 +181.0753 0.293273 +183.0914 0.895385 +184.0633 1.732299 +184.0873 0.223174 +185.0712 5.850124 +185.1088 0.534689 +186.0583 0.498951 +186.1017 0.213374 +187.0667 3.175789 +188.0504 1.003962 +188.0744 0.281596 +189.0465 1.392974 +189.0824 13.83172 +190.0655 2.53627 +190.0901 0.76273 +191.062 6.700076 +191.0979 1.472619 +192.0701 1.358105 +193.0774 1.47535 +195.0331 0.563189 +196.087 0.789213 +197.0491 0.716989 +197.0708 0.380668 +197.0957 1.010925 +198.0684 1.756084 +198.1029 2.629079 +201.0825 0.288722 +202.029 0.280231 +202.0543 0.413229 +202.0893 0.581551 +203.0617 22.394298 +204.0696 9.634401 +204.1061 8.946341 +205.0776 30.818771 +206.0851 2.002877 +207.093 2.658596 +210.1026 1.034291 +211.1108 4.41736 +212.0827 0.906416 +213.1016 1.256933 +215.026 0.37838 +215.0984 1.03166 +217.041 1.246675 +217.0772 2.871925 +218.0853 4.625181 +219.0573 0.467858 +219.093 7.209172 +221.0724 0.521707 +223.0637 1.745525 +224.0448 0.373005 +224.0823 0.889955 +224.1191 0.259582 +225.0911 1.570792 +225.1254 0.682396 +226.0614 1.866792 +226.0977 5.657497 +226.1341 1.790289 +227.0819 0.44755 +228.1133 0.572686 +230.1086 0.95914 +230.1287 0.380913 +231.0567 100 +232.0645 0.514354 +233.1085 14.664881 +235.0523 0.283186 +238.1331 0.419906 +239.081 0.346806 +239.1048 0.386654 +243.0563 0.425862 +245.0724 3.48713 +246.1399 0.531903 +249.0674 1.83945 +252.0766 1.199774 +253.0851 1.805761 +254.0925 13.714015 +254.1285 3.231855 +256.1337 0.346905 +258.1401 1.918021 +259.0882 2.214124 +263.0814 0.743228 +272.1021 2.750674 +273.0906 0.283731 +274.0988 6.119048 +282.1236 13.595578 +292.1094 1.632423 +300.1342 3.048359 +302.1306 26.274843 +320.1407 7.258165 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803999996738639 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.9934 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.9187 7.295203 +270.9877 1.551879 +285.9748 100 +286.9825 11.293945 +311.9778 0.526819 +312.9863 0.341205 +313.9935 11.651604 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +319.0866 100 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024588000030689727 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9767 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +202.9657 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +224.1066 100 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +109.0107 2.94069 +124.0337 0.197273 +135.0138 4.559067 +136.0216 0.680019 +149.0295 0.185502 +150.0374 0.108481 +165.9782 0.26789 +166.9858 100 +182.0092 16.586293 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +146.0976 0.146839 +178.1239 100 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +165.0698 0.793874 +167.073 2.429483 +179.0721 0.217031 +180.0808 100 +181.0886 3.790664 +182.0964 32.151486 +192.0809 0.619628 +193.0888 0.565047 +208.0756 0.74313 +209.0829 0.12038 +210.0914 14.290873 +236.071 0.147289 +253.1076 0.177166 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +80.0244 1.378348 +87.0011 2.296949 +96.9855 1.290957 +97.9932 3.577638 +154.9882 1.539191 +181.9993 1.227354 +212.947 0.338975 +227.9589 0.537938 +228.9662 1.218168 +237.97 1.223379 +239.9591 1.887071 +246.004 4.716276 +251.9726 0.457772 +254.9694 3.965206 +257.9282 1.758451 +262.9649 0.855049 +264.9807 13.862742 +267.9766 1.507109 +273.0134 0.686613 +274.9651 1.790634 +282.0169 0.613951 +282.9228 1.623804 +284.0071 1.335424 +285.0149 4.540195 +289.9759 4.973441 +292.973 0.527605 +315.9821 0.520763 +316.9866 100 +317.9909 0.699125 +319.9834 12.47294 +335.9368 1.525902 +350.9491 0.975235 +351.9559 3.000712 +365.9763 0.70296 +385.9826 0.93849 +420.9507 16.60648 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +134.06 0.444943 +143.0604 0.255011 +145.0282 0.154964 +171.0556 0.138347 +172.0394 1.074316 +177.0548 0.239848 +201.0659 0.586838 +210.0661 0.452835 +216.0656 0.474517 +287.0814 0.520075 +289.0971 0.222774 +303.0766 0.834776 +313.0593 0.179804 +314.0922 0.598029 +315.0761 0.160581 +315.1003 0.302102 +316.1081 3.695319 +317.0922 0.486339 +329.0794 2.542744 +340.0714 0.252695 +344.103 35.413264 +345.0871 0.14192 +346.1187 2.068945 +372.0979 100 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9626 94.778472 +76.9703 24.627707 +78.9858 70.662875 +216.0953 33.788325 +244.1252 82.13998 +268.1281 28.953729 +298.1355 100 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0493 0.569818 +57.0334 0.128562 +70.0652 0.572622 +91.054 0.230877 +117.0699 5.029886 +133.0886 3.32276 +135.0804 1.989043 +148.1122 100 +166.1223 3.562129 + +# SampleName = Perfluoroheptanoic acid +# InChI = InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) +# InChIKey = ZWBAMYVPMDSJGQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020131999974637438 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.9696 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.9921 61.044409 +168.9894 100 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +105.0325 0.47846 +290.1388 100 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 403 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +50.0151 0.598066 +51.0229 0.79068 +53.0023 2.148884 +53.0386 1.764527 +54.0339 1.790136 +55.0417 0.594249 +55.0543 0.467407 +56.0495 31.718869 +57.0574 5.253527 +58.0652 91.730366 +63.0229 2.834863 +65.0386 1.846839 +67.0417 4.650414 +68.0131 0.445127 +68.0495 2.519814 +70.0652 67.658209 +71.0292 0.905157 +71.073 4.803727 +72.0808 11.385663 +74.0152 0.386845 +75.0229 5.616895 +77.0386 2.332907 +78.0465 0.429372 +79.0543 0.477648 +80.0495 2.734816 +81.0575 0.561287 +82.0652 33.933998 +83.0292 10.939705 +83.0604 8.248893 +83.073 2.756664 +84.0371 0.851286 +84.0809 0.736483 +85.0761 3.012905 +87.023 0.644822 +89.0386 24.860492 +90.0339 1.390726 +90.0466 0.663141 +91.0543 3.899129 +92.0495 0.828497 +95.0293 1.964724 +95.0492 2.825661 +95.0605 2.814786 +96.0371 0.92789 +96.0444 0.717388 +96.0683 0.539587 +97.045 0.573241 +97.0761 8.900738 +98.04 0.646129 +98.084 2.039797 +99.0917 2.02931 +101.0387 2.913071 +102.0464 3.232422 +103.0543 10.909532 +104.0496 4.584484 +105.0449 2.129142 +107.0292 30.347279 +108.0245 2.106611 +108.0371 8.7262 +109.0449 32.528179 +110.0402 7.757468 +113.0399 4.635359 +114.0341 0.841614 +115.0419 0.901013 +115.0544 14.743175 +116.0496 16.770218 +117.0574 7.826968 +117.07 0.646971 +118.0289 0.429658 +118.0652 1.416556 +119.0492 3.435077 +120.0372 5.498131 +121.045 10.280809 +122.0402 11.621063 +123.0242 4.354575 +123.0354 7.630873 +123.0607 0.821832 +124.056 2.598436 +127.0418 0.531294 +127.0545 0.626081 +128.0496 43.199638 +129.0448 13.484873 +129.0574 5.79528 +130.0653 12.822743 +131.0605 4.066583 +132.0246 1.993806 +132.0444 0.41135 +133.0326 0.764143 +133.045 10.247549 +134.0402 33.930551 +134.0601 8.165955 +135.048 20.181139 +136.0559 9.767469 +137.0514 0.601996 +138.0352 1.701525 +140.0271 0.66423 +140.0497 4.448031 +141.0451 0.458227 +141.0574 3.387287 +142.0528 2.262277 +142.0653 5.677741 +143.0606 0.797998 +143.0732 5.09764 +144.0446 1.493728 +144.0558 4.948169 +144.0809 6.961197 +146.0402 11.038394 +146.0602 2.940492 +147.0243 5.181249 +147.0357 0.878086 +147.0482 4.03926 +148.0558 57.383545 +149.0394 0.448131 +149.0514 1.814004 +149.0638 2.003275 +150.0353 1.530371 +150.0588 0.858797 +150.0716 2.202353 +151.043 0.420233 +151.0544 0.475943 +152.0508 7.9112 +153.0451 0.904156 +154.0403 1.876311 +154.0654 4.871196 +155.0605 29.96599 +156.0447 3.20164 +156.0682 6.701594 +156.0809 5.652007 +157.0447 2.920845 +157.0761 4.066395 +157.089 1.690039 +158.0403 12.632867 +159.0354 0.744033 +159.0483 0.787937 +159.0922 0.745063 +160.0434 5.172526 +160.0559 2.435823 +161.0514 4.513767 +161.0635 3.527368 +162.0354 4.020231 +162.0464 2.44878 +162.0714 4.671811 +163.043 0.483634 +163.0545 2.19695 +164.0507 7.613245 +165.045 0.623954 +165.0827 0.637318 +166.053 1.414628 +166.0662 0.597768 +167.0606 2.308961 +167.0727 0.745753 +167.0979 0.400882 +168.0685 1.485424 +168.0806 0.657369 +169.0452 0.449752 +169.0762 7.118035 +170.0528 1.75461 +170.084 6.548325 +171.0611 0.481228 +171.0922 0.421899 +172.0558 2.471629 +172.0992 0.363044 +173.0512 7.428051 +174.0353 0.659432 +174.0591 5.587248 +175.0667 10.277587 +176.0506 3.244545 +176.0624 1.433555 +176.0748 1.408313 +176.0873 1.443127 +177.046 0.552043 +177.0578 0.550398 +177.0702 2.172882 +177.0822 0.833677 +178.0659 1.687383 +179.0609 0.479862 +180.0457 9.822669 +180.0684 1.589304 +181.0451 8.437112 +181.0763 1.840426 +182.0402 0.788919 +182.053 3.852729 +182.0715 0.553633 +183.0608 21.467861 +183.092 2.461078 +184.0559 6.552021 +184.0635 2.110465 +185.0511 3.640957 +185.0636 3.927098 +185.1076 11.805382 +186.048 1.415345 +186.059 7.304208 +186.0718 1.576814 +187.0557 1.385367 +187.067 0.836392 +188.0429 1.562873 +188.0502 2.897646 +189.0461 1.809467 +189.0578 0.557595 +189.0824 1.395458 +190.0653 7.545975 +191.073 0.854023 +191.0979 0.455025 +194.0526 1.993367 +194.0611 1.77172 +194.0841 0.566332 +195.048 4.052618 +195.0614 3.198639 +195.0917 3.267009 +196.0558 6.662634 +196.0685 3.777083 +196.0995 2.925283 +197.0514 1.759855 +197.0636 3.282759 +197.0764 0.83695 +198.0717 5.509653 +199.0361 0.533903 +200.0431 9.864833 +201.0512 52.076004 +202.0465 8.28869 +202.0666 2.564636 +203.0543 1.864262 +203.0619 17.135461 +203.0722 1.195331 +204.0386 5.092217 +204.0811 4.551109 +205.0767 1.658933 +205.1139 0.442583 +206.0405 0.626057 +207.0483 3.522898 +207.061 3.793623 +208.056 63.423706 +209.0638 71.441372 +210.0603 0.688936 +210.0717 10.195167 +211.0793 5.690678 +212.051 2.001214 +214.0466 2.591568 +214.0591 3.945715 +214.0675 1.069077 +215.0535 5.296598 +215.0666 0.502463 +216.0619 9.439181 +216.0802 0.669467 +217.0779 0.464918 +219.0483 1.671151 +219.0575 0.803778 +220.0561 5.398089 +221.0523 1.202011 +221.0637 11.007592 +221.0735 0.889865 +222.0716 54.080453 +223.0668 21.850765 +223.0794 8.145824 +224.0749 3.603978 +224.0873 8.718125 +225.0384 0.410471 +225.0589 2.006079 +225.0827 1.447284 +226.0466 27.931904 +226.0645 2.566807 +227.0544 100 +228.0622 37.758823 +229.0697 43.235522 +230.0413 1.918816 +230.0651 1.622683 +231.0493 0.470601 +231.0919 0.549724 +232.0562 3.244956 +233.0504 0.520487 +233.0638 2.591295 +234.059 5.082187 +234.0716 11.2206 +235.0669 11.416142 +235.0795 12.636669 +236.0515 6.366956 +236.0623 2.418223 +236.0747 12.32166 +236.0873 6.662793 +237.0587 5.856924 +237.0826 10.885453 +237.0946 0.9018 +238.0464 1.70408 +238.0668 9.306068 +238.09 0.892495 +239.0541 13.149424 +240.0622 51.098514 +241.0574 2.79163 +241.0696 21.620933 +242.0654 3.215024 +242.0772 21.179294 +243.0499 0.638573 +243.0727 2.937683 +243.0922 2.059739 +244.0572 2.21121 +244.0804 4.680382 +244.0993 1.181305 +245.0643 4.327852 +246.0711 1.400272 +247.0668 7.519966 +247.0787 0.776816 +248.0622 2.758132 +248.0747 13.522846 +248.0873 1.366693 +249.0699 2.760178 +249.0824 28.019474 +250.0671 3.318301 +250.078 2.185556 +250.0901 14.861494 +251.0741 1.888676 +251.0855 2.777822 +251.0981 2.931158 +252.0602 2.834304 +252.0822 2.329023 +253.0568 2.463404 +253.0701 5.71651 +254.0422 3.111089 +254.0651 8.770937 +254.0779 6.76037 +255.0495 19.095796 +255.073 23.52685 +255.0856 1.829377 +256.0572 60.4226 +256.0806 5.281095 +257.0649 9.308171 +257.0889 1.938846 +258.0723 3.750866 +259.0438 1.533158 +259.0664 1.933801 +260.0748 10.201534 +261.0824 15.302868 +262.0777 20.514325 +262.0904 6.085167 +263.0629 2.831188 +263.0854 6.986782 +263.0983 15.003569 +264.0464 0.632829 +264.0934 5.761212 +264.1062 1.616165 +265.0572 0.568749 +265.0772 1.897408 +265.1008 2.958231 +265.1139 0.923417 +267.0729 6.007823 +268.0574 4.591652 +268.081 5.410597 +269.0656 3.11197 +269.0885 8.416562 +270.06 1.147805 +270.0727 13.032585 +271.067 4.001894 +271.0807 7.349213 +272.0756 0.833444 +272.0885 0.711382 +273.0825 3.603899 +274.0774 0.82846 +274.0906 1.670185 +275.085 3.268173 +275.0983 1.600585 +276.0695 1.627256 +276.0935 7.713667 +276.1069 0.685087 +277.0777 4.74631 +277.101 3.119294 +277.1145 1.681694 +278.0853 1.500497 +278.1091 1.62302 +279.0731 2.175407 +279.0929 6.234624 +280.081 0.883301 +281.0894 4.800647 +282.0356 1.519761 +282.0563 1.513507 +282.0719 1.432532 +282.0965 0.766925 +283.0682 12.187906 +283.105 0.753741 +284.0757 2.695632 +285.0836 4.092281 +287.0398 0.894801 +288.0936 2.131638 +289.0532 2.835903 +289.0774 1.271299 +289.1013 4.66973 +290.0728 9.898921 +290.109 8.878893 +291.0802 2.782078 +291.0945 0.855651 +291.1158 0.64762 +292.088 2.260764 +297.0839 9.534461 +299.099 3.638581 +304.0886 1.348991 +304.1245 2.174342 +305.0717 1.732673 +305.1313 0.447921 +306.1033 0.490378 +310.0784 0.591937 +311.063 3.400882 +311.0842 0.416001 +318.0678 2.828371 +318.1036 0.811601 +329.0734 0.905024 +336.0778 2.336137 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +77.0385 3.583208 +79.0543 3.974478 +91.0542 4.387643 +93.0698 8.169171 +94.0412 4.650954 +103.0543 11.661658 +105.0698 17.651616 +107.0491 7.815209 +108.0566 2.129424 +115.0539 3.417663 +121.0647 27.807678 +122.0726 8.582406 +123.044 25.816045 +131.0494 5.471009 +132.057 9.207001 +133.0648 8.434922 +135.0438 11.825947 +149.0597 57.727625 +150.0675 29.252188 +159.0443 6.514766 +160.0518 32.951222 +161.0597 17.914229 +163.039 14.562114 +177.0547 100 +178.0623 18.103623 +179.0705 4.513371 +201.0216 48.256128 +229.0531 6.072731 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +100.0508 0.176667 +142.0727 0.490466 +184.1189 6.216398 +226.1666 100 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1751 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +67.0542 0.110341 +91.0539 0.233227 +93.0698 2.206263 +124.1121 20.398725 +125.1199 0.146908 +142.1227 0.184752 +260.1645 0.847834 +290.175 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015060000009725627 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0782 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +201.0789 100 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 26.674562 +58.0287 4.69175 +68.0243 62.652652 +69.0083 45.40099 +71.0604 13.825031 +75.0553 34.170673 +82.0399 3.419898 +83.024 5.873919 +85.0509 2.577781 +85.076 10.579908 +86.0349 23.212882 +96.0556 27.118084 +97.0396 9.0806 +99.0665 2.172264 +100.0505 100 +114.0662 18.316723 +128.0818 19.555888 +138.0773 3.46819 +142.0722 22.414581 +153.077 1.628065 +168.0874 0.844224 +170.1036 25.526168 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +198.1349 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +94.0652 8.75742 +136.1122 51.190961 +151.0867 100 +162.0915 0.288543 +193.1336 1.57972 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +79.9572 1.250378 +143.0503 12.117834 +207.012 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +68.9947 4.718769 +69.0083 3.008269 +75.9993 0.822602 +83.0239 2.645049 +91.0102 1.642167 +91.9942 2.828742 +95.0292 2.09121 +102.0339 1.186772 +110.0212 67.913288 +113.0397 0.745397 +114.0276 1.394059 +119.0103 0.421066 +123.0353 15.062434 +125.0198 6.665004 +127.0477 4.112874 +130.04 7.785265 +133.0205 0.400751 +137.0272 0.388874 +138.0273 0.742706 +141.0265 0.426178 +144.0003 1.310126 +145.026 100 +148.019 0.369561 +148.0306 0.996272 +168.0256 1.31703 +195.0488 0.440022 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +139.9896 1.444512 +307.0638 3.639696 +343.0399 100 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +274.253 100 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.153 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +72.0807 0.826857 +74.0964 3.401133 +76.0305 0.14607 +78.0464 0.416572 +78.9848 0.166455 +100.112 4.745655 +104.0495 0.382538 +105.0572 0.549507 +106.0412 0.174237 +107.0491 0.146572 +123.0074 0.28786 +132.0443 0.58801 +133.0522 8.251579 +134.036 2.276523 +134.06 3.037084 +148.0757 0.326 +162.0548 0.895266 +165.0422 0.116135 +166.0259 0.971713 +177.0783 11.632404 +178.0496 0.731991 +180.0658 0.389347 +183.022 0.605851 +185.0266 1.97585 +197.0136 0.101908 +209.0683 5.654849 +212.0376 44.632558 +213.0214 88.05413 +226.0167 2.177294 +230.0481 3.22523 +241.0401 6.355655 +256.0637 100 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017707999916183326 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.1118 +# NumPeaks = 108 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +57.9872 0.199073 +58.995 5.178737 +65.0386 0.494947 +67.0542 0.461926 +68.0131 5.474855 +68.0494 2.776078 +69.0448 0.641508 +70.0287 1.244168 +70.0651 14.00477 +71.0492 0.87726 +74.0059 0.851275 +77.0386 0.163638 +78.0464 0.219657 +79.0542 3.223106 +81.0336 0.209808 +81.0574 0.152806 +82.0651 1.697562 +84.0808 0.530436 +85.0397 0.199604 +86.0059 41.235257 +86.9899 0.216591 +87.0263 4.155323 +89.0386 0.724336 +91.0542 2.098254 +92.0495 0.441189 +94.0651 3.2018 +95.0491 2.746432 +96.0444 3.992187 +97.0396 0.419658 +98.06 0.453456 +98.1292 0.229214 +99.0441 0.551103 +102.0006 0.139426 +103.0543 0.11852 +105.0336 0.713471 +105.0446 0.16605 +106.0413 0.990652 +106.0651 12.725127 +107.0491 22.312267 +109.0106 0.516671 +109.0761 1.537368 +110.0598 1.192829 +111.0916 0.156466 +112.0755 0.160921 +113.0345 0.18618 +114.0008 100 +114.0371 19.479366 +116.0494 1.259558 +117.0572 1.493743 +118.065 0.116143 +119.0491 3.501525 +120.0444 0.693698 +120.0569 1.078409 +121.0647 0.595369 +122.06 5.35638 +123.0263 0.131183 +123.0439 0.192334 +126.0372 0.468087 +128.0529 0.111518 +128.0707 0.463934 +129.9958 1.193292 +131.0492 0.677384 +132.0444 0.43964 +132.057 0.463244 +133.0284 1.327511 +133.0522 3.819666 +134.0364 3.839789 +134.06 61.323838 +135.0262 0.46123 +135.0442 0.570842 +135.0682 0.114026 +137.0055 15.249106 +137.0709 5.256491 +138.0132 0.177281 +139.0211 2.048224 +139.0865 0.236302 +141.0483 0.171493 +142.0324 0.730133 +144.0446 0.131963 +144.0557 2.569419 +145.052 0.145509 +145.065 0.138299 +146.0601 2.16518 +147.026 0.102529 +147.0679 0.556161 +148.0764 0.118816 +150.0128 0.101632 +151.0212 1.868201 +153.0369 1.019036 +160.0426 2.460355 +161.0711 0.428276 +162.0549 5.471246 +163.0211 4.010596 +165.0656 1.729689 +166.0317 0.125682 +173.0294 0.159914 +173.0712 0.215466 +174.0551 0.627904 +174.0915 0.228192 +175.0626 0.148779 +178.0321 4.148018 +180.0478 0.758174 +185.0713 0.171772 +188.0169 0.434173 +189.0245 0.155351 +190.0322 0.461703 +201.0418 0.210754 +206.027 0.450467 + +# SampleName = Nitrofen +# InChI = InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H +# InChIKey = XITQUSLLOSKDTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02555599996867386 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.9876 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000000001000000100000001100010000010000010010111100100111100000011110101010001111011111000000000000000000000000000 +55.0544 0.50994 +59.0492 0.491971 +65.0387 1.428198 +67.0543 0.594814 +73.0285 1.541203 +79.0543 0.595468 +81.0335 1.116224 +91.0542 1.358241 +95.0492 2.331715 +98.9842 1.431775 +128.062 1.390385 +139.0542 57.577157 +149.0154 23.883481 +167.0493 1.728091 +168.0569 3.581966 +173.0153 33.480445 +174.0231 14.646206 +182.9763 29.818315 +184.0518 0.697133 +202.018 100 +208.992 25.314994 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1183 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +60.9754 0.219543 +77.9655 0.196987 +92.038 0.127753 +93.0457 0.177183 +108.033 0.302631 +150.9971 0.105966 +156 0.406839 +181.0759 0.319138 +183.0926 0.119839 +195.08 1.332261 +196.088 1.62739 +198.1036 0.403866 +210.0671 0.192129 +226.0443 0.212961 +244.0551 0.729919 +262.0655 100 +288.0443 0.207066 + +# SampleName = Monolinuron +# InChI = InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = LKJPSUCKSLORMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01872800001478936 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0582 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000010000000001000001110000001100110010100001000010101000000111000000101000111100101111111111000000000000000000000000000 +60.0444 7.570779 +62.0601 20.307204 +63.0226 0.101921 +72.9838 0.144802 +88.0392 3.650196 +90.0336 0.328636 +98.9994 2.258359 +106.0496 0.442758 +119.06 0.476663 +123.0676 0.124247 +126.0104 100 +127.0181 16.647814 +140.026 0.105392 +141.0214 0.128266 +141.0339 0.45677 +143.0131 0.280523 +147.0552 0.685612 +148.0629 74.164277 +154.0052 2.155054 +155.0369 0.378936 +158.0367 0.273304 +168.0083 0.142447 +183.0318 6.162138 +184.0396 5.446153 +215.0579 35.483456 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.123 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +59.0491 0.182612 +91.0542 0.230608 +107.0491 1.180536 +116.0494 26.843432 +117.0572 0.800465 +118.0651 0.206189 +121.0648 2.424586 +132.0442 0.320171 +134.06 1.730521 +135.044 1.652866 +146.06 2.62422 +148.0756 0.249813 +179.0854 0.600483 +181.0884 0.242527 +181.1009 0.265738 +182.0965 0.256547 +192.0654 18.432595 +194.0723 0.234784 +194.0963 0.89287 +195.0803 0.214352 +196.112 2.210252 +206.0593 0.187048 +206.0962 0.37166 +207.0805 1.034335 +207.1041 0.21184 +208.0887 0.185477 +209.0838 2.511744 +209.0961 11.923417 +222.0913 100 +223.0989 0.489331 +224.107 41.152537 +225.0911 0.190351 +235.0753 22.219947 +236.0826 0.512101 +238.1226 1.984459 +240.1019 1.000191 +250.0862 1.870496 +251.094 0.328035 +253.0859 47.933978 +254.1175 11.688543 +268.0967 5.442663 +282.1125 15.47504 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015747999952964165 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0898 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +57.0448 0.303454 +60.0443 0.478778 +206.0473 0.134712 +216.0573 0.125239 +220.0992 0.1452 +227.0491 1.684723 +231.0683 0.798375 +241.0525 13.148683 +242.0359 0.217755 +242.0611 0.248191 +243.0685 0.108822 +244.0533 0.135994 +255.0677 0.760763 +259.0629 0.116339 +266.0597 0.287227 +269.0474 2.096158 +269.0835 1.969313 +282.0789 4.8743 +283.0867 56.145862 +300.0894 100 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +50.0152 27.539867 +51.023 51.547058 +52.0308 0.153448 +53.0022 1.217306 +53.0386 3.819058 +54.0464 3.901852 +55.0179 0.154711 +61.0073 1.072338 +62.0151 5.753068 +63.0229 100 +64.0308 38.578706 +65.0022 1.840708 +65.0386 0.892792 +66.01 0.63718 +66.0464 0.152287 +74.0151 0.319814 +75.0229 0.802219 +76.0308 0.350434 +77.0386 17.082325 +80.0257 0.353132 +81.0335 1.415688 +91.0543 0.158322 +92.0257 30.940466 +92.0369 3.638823 +95.0492 10.752064 +98.0365 0.129766 +105.0448 6.90555 +119.0129 0.19439 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +50.0151 2.987845 +51.023 3.950763 +53.0386 29.598657 +54.0464 0.134613 +55.0179 1.935702 +63.023 1.083372 +64.0307 0.880303 +65.0386 0.602642 +67.0542 0.404076 +68.9971 0.126704 +77.0386 81.261934 +79.0542 23.696052 +80.0257 0.119758 +81.0335 4.212696 +91.0543 1.828488 +92.0257 65.009735 +94.0413 2.287455 +95.0492 100 +105.0336 33.244628 +105.0448 72.04984 +106.0418 0.685903 +107.0492 2.897925 +109.0649 0.480773 +119.0492 0.10815 +120.0207 9.878489 +133.0285 45.555162 +135.0441 53.31869 +138.0312 3.341186 +163.0391 30.004318 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04919200000585988 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0167 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +63.0228 0.384472 +81.0335 0.138378 +90.0339 4.756472 +91.0416 0.786411 +98.9996 5.483637 +126.0105 4.175693 +154.0166 100 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003816000003098452 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1234 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +159.118 100 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +93.0459 100 +94.0298 69.167784 + +# SampleName = Chloroxuron +# InChI = InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +# InChIKey = IVUXTESCPZUGJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0895 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010110001000010011100000111000000111100111110101111111111000000000000000000000000000 +72.0441 1.083543 +118.065 5.288919 +119.0732 1.587028 +147.0679 5.110192 +163.0869 1.90537 +164.0943 33.310832 +246.0317 12.332132 +256.1208 5.438911 +291.0893 100 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +116.0496 2.294016 +117.0573 0.505923 +118.0653 0.23328 +119.049 0.1402 +128.0495 0.183948 +130.0652 1.067813 +131.0731 3.014935 +132.0445 0.680069 +132.0809 4.43133 +143.0367 0.710291 +145.026 3.4666 +146.0601 8.049923 +147.068 0.320011 +148.0759 0.309625 +162.0917 1.578457 +173.0322 0.49772 +174.055 0.444477 +175.0629 1.294505 +178.0866 1.1652 +186.0527 66.323577 +188.0974 0.218497 +206.0813 100 +333.1225 0.194699 +377.1106 0.274087 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +71.0604 51.3553 +85.0509 30.299526 +88.0869 36.538296 +113.0822 23.196633 +130.1087 100 + +# SampleName = Imazalil +# InChI = InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +# InChIKey = PZBPKYOVPCNPJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00557200007733627 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0556 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000010000000001110100010101000000011001100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +109.076 3.908796 +149.0154 0.471085 +158.9762 33.634454 +164.0386 0.244521 +172.9919 8.695844 +175.0311 1.042505 +176.0386 22.833486 +184.9918 7.28 +186.9702 0.231676 +188.0947 0.460075 +199.0076 4.178455 +200.9867 73.044967 +211.0075 6.377496 +229.018 4.224848 +255.0085 100 + +# SampleName = N1-Acetylspermine +# InChI = InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) +# InChIKey = GUNURVWAJRRUAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -233.58751599997163 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +70.2 0.005186 +72.2 0.746861 +76.1 0.060415 +81 0.038429 +82.2 0.005139 +84.2 2.068843 +86.2 0.032512 +96.5 0.011328 +99.1 4.797356 +100.1 17.92667 +101 0.094284 +105 0.05343 +110.1 0.01289 +111 0.046868 +112.1 24.696226 +113.4 0.032979 +117.1 0.032529 +127.1 0.006223 +128.3 0.009852 +129.1 98.364425 +130.2 0.327101 +131.1 0.043139 +133.1 0.012085 +139 0.028867 +146.1 0.02016 +153.1 0.006241 +162.9 0.054121 +169.1 0.017361 +170.4 0.040283 +171.1 100 +172.1 0.106067 +177.1 0.01827 +183.2 0.024832 +185.1 0.00439 +186.9 0.06862 +188.2 0.020644 +189.1 0.102975 +203.4 0.012817 +210.2 0.092892 +216.1 0.059064 +226.5 0.030945 +227.2 30.040738 +228.2 0.1923 +229 0.013938 +245.2 1.049973 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.0217 1.118979 +169.0464 5.92192 +324.0244 1.541491 +325.0317 39.27666 +325.1217 1.906371 +326.0354 2.367754 +470.1003 1.405611 +471.0903 100 +471.1987 3.574447 +472.095 8.007436 + +# SampleName = LipoxinA4 +# InChI = InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 +# InChIKey = IXAQOQZEOGMIQS-FHWLQOOXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718759999475 +# MSLevel = MS2 +# NumPeaks = 121 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000010001000101110100001001001011000000110000011000010110101100010000000000000000000000000000 +55.68 0.123558 +81.04 0.164745 +90.8 0.123558 +93.2 0.123558 +95.08 0.123558 +99 0.700164 +99.2 0.288303 +106.08 0.20593 +111.12 0.123558 +113.04 0.658979 +115.021 16.886326 +115.44 0.164745 +116.84 0.288303 +117.07 0.658979 +119.04 0.370675 +120.08 0.164745 +121.12 0.370675 +123.12 0.20593 +125.04 0.082372 +125.2 0.164745 +131.22 0.123558 +133.056 3.088962 +133.44 0.20593 +135.154 5.848435 +139.048 1.441515 +141.04 0.082372 +142.973 0.20593 +143.173 0.906096 +144.1 1.40033 +144.32 0.164745 +145.075 0.782537 +147.088 0.53542 +149.04 0.247117 +151.153 0.453047 +155.04 0.082372 +159.12 0.20593 +161.109 2.883032 +163.177 0.947281 +165.2 2.429983 +167.04 0.20593 +169.067 0.988468 +169.36 0.164745 +169.84 0.123558 +170.88 0.164745 +171.12 0.370675 +172.88 0.20593 +173.177 1.60626 +174.8 0.20593 +175.147 2.883032 +175.6 0.082372 +177.136 0.617792 +179.08 0.700164 +179.36 0.164745 +181.04 0.164745 +181.2 0.164745 +183.16 0.164745 +187.213 0.411862 +188.4 0.082372 +189.171 12.932454 +189.76 0.247117 +190.24 0.247117 +190.4 0.082372 +191.167 1.60626 +191.6 0.082372 +193.107 2.6771 +196.88 0.123558 +199.18 10.090609 +199.6 0.164745 +200.08 0.123558 +200.4 0.123558 +201.12 0.947281 +201.28 0.288303 +202.96 0.123558 +203.36 0.082372 +205.12 0.864909 +205.52 0.082372 +207.225 1.60626 +207.52 0.123558 +215.168 1.359143 +215.36 0.164745 +217.156 100 +217.896 0.370675 +218.213 0.164745 +218.48 0.164745 +219.098 3.00659 +229.04 0.288303 +229.223 0.123558 +233.081 4.448105 +235.162 32.331136 +236 0.164745 +237.04 0.576606 +239.28 0.164745 +243.12 0.741351 +247.2 0.164745 +251.096 2.841845 +253.238 0.947281 +255.12 0.123558 +261.12 0.906096 +262.24 0.123558 +264.24 0.082372 +266.08 0.288303 +266.22 0.123558 +269.2 0.123558 +271.173 16.598023 +271.6 0.164745 +273.12 0.082372 +279.12 0.782537 +279.52 0.20593 +283.12 0.329489 +283.333 0.164745 +289.191 14.126854 +289.52 0.370675 +289.68 0.082372 +296.96 0.082372 +297.2 0.082372 +307.201 8.649094 +315.131 5.68369 +332.8 0.123558 +333.123 4.406919 +333.44 0.329489 +351.136 34.184514 + +# SampleName = Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside +# InChI = InChI=1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1/fC41H45O22/h43-46H/q+1/b8-3+ +# InChIKey = JSYDBTWJIIAZPU-NEVABJEQSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 443612.0362499546 +# MSLevel = MS2 +# IonizedPrecursorMass = 887.22461 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +283.0297 2.689416 +284.0363 34.559842 +285.0445 2.481701 +309.0443 3.255193 +339.0547 7.610287 +446.0921 10.425321 +579.1426 5.278932 +725.1777 100 +887.2246 1.672601 + +# SampleName = Luteolin-3', 7-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 +# InChIKey = BISZYPSIZGKOFA-IPOZFMEPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5288799999334515 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.14558 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +284.0344 24.873618 +285.0422 100 +447.0947 81.648236 +609.1456 44.681411 + +# SampleName = Baclofen +# InChI = InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) +# InChIKey = KPYSYYIEGFHWSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5303039999944303 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.04785 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101001001100000000100110010000100000000011001000011010001100001000101101111111011111000000000000000000000000000 +103.0551 8.785714 +139.032 78.035714 +151.0319 36.646825 +183.022 9.644841 +195.0203 5.628968 +195.817 7.959325 +197.8098 10.277778 +212.0479 100 + +# SampleName = Buformin +# InChI = InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) +# InChIKey = XSEUMFJMFFMCIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.02148000000147 +# MSLevel = MS2 +# IonizedPrecursorMass = 158 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000000011010101000001100000000100010100001101110110010000000010000001000100001100101011010110000000000000000000000000000000 +41 0.537701 +43.1 5.931257 +45 0.016545 +55.4 0.041362 +57.2 6.038797 +58.2 0.086859 +60.1 100 +66.8 0.05377 +68.1 2.146668 +69.9 0.165446 +70.8 0.057906 +72 0.401208 +73.9 3.288249 +80.7 0.057906 +82.4 0.033089 +85.2 14.091906 +90.8 0.024817 +94.9 0.132357 +99 3.433015 +101.6 0.020681 +116.3 5.699632 +124.2 0.086859 +141 2.407247 +158.2 0.471523 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.56873999999107 +# MSLevel = MS2 +# IonizedPrecursorMass = 365 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +185.1 1.074114 +190.2 0.75188 +190.9 0.75188 +191.3 0.644468 +198.1 1.503759 +199 1.825994 +227 1.611171 +231 0.322234 +234.1 0.75188 +236.4 0.537057 +240.2 0.75188 +240.5 0.644468 +245.5 0.537057 +257.2 0.537057 +259.4 0.322234 +268.9 0.966702 +271.5 0.322234 +279.1 0.859291 +284 0.859291 +289 1.611171 +301.4 1.611171 +303.6 0.644468 +305.5 2.577873 +310.8 0.322234 +319.5 0.75188 +321 0.75188 +329.1 0.644468 +333.5 6.22986 +347.3 10.09667 +348.4 2.040816 +365.3 100 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +38.9 0.212776 +44.7 0.049799 +49.9 0.122233 +59.4 0.03169 +61.2 0.013581 +64.9 0.076961 +68.3 0.018109 +69 0.022636 +70.6 0.018109 +71.8 0.036217 +72.7 0.176558 +74 0.054326 +74.9 0.081489 +77.1 0.022636 +79 0.058853 +80.8 0.371225 +89.2 0.03169 +90.2 0.03169 +91 18.199104 +92.9 0.027163 +94.3 0.090543 +95.2 0.058853 +98 0.258047 +105 0.081489 +105.7 0.013581 +107.3 0.067907 +109.3 1.75653 +119.1 19.462176 +120.4 0.022636 +121.3 0.018109 +122.2 0.058853 +135.9 0.153923 +137.2 100 +154.1 0.357644 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +45.1 0.035286 +57.4 0.611621 +58.2 0.36462 +59 0.111738 +68.9 0.05881 +69.9 0.035286 +72.1 0.147024 +73.1 0.893907 +76.1 0.052929 +77 0.076453 +78.8 0.229358 +80.8 0.18231 +83.2 0.252882 +83.9 0.035286 +84.6 0.076453 +88.7 0.117619 +89.1 0.258763 +90.8 0.229358 +93.2 0.1235 +94.4 0.017643 +96.9 0.152905 +97.3 0.05881 +98.7 0.311691 +100.2 1.023289 +102.3 2.087744 +102.8 0.394025 +105.1 1.33498 +106.1 0.176429 +107 8.521524 +109.4 0.952717 +110.3 0.047048 +111.4 0.076453 +113.3 0.082334 +114 0.047048 +116 0.064691 +117 0.811574 +119.2 0.294048 +120.1 3.646201 +121.3 2.599388 +122.3 0.24112 +123.1 0.370501 +124.3 0.099976 +125.2 0.317572 +128.1 0.023524 +130.2 0.135262 +130.9 0.741002 +133.2 0.523406 +135.2 10.956246 +137.4 1.976006 +138.2 0.105857 +139.2 0.082334 +146.2 0.094096 +148 4.199012 +149 1.164432 +151.3 3.316867 +166.3 100 +167.3 2.399435 +184.4 0.358739 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.56313599997134 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +39.7 1.570681 +59.1 5.235602 +69.9 2.617801 +71.9 16.230366 +73.8 15.183246 +80.9 3.664921 +83.2 8.900524 +85 10.471204 +86.8 2.617801 +88.3 3.664921 +91.4 2.617801 +94.8 2.617801 +97.6 4.188482 +101 4.712042 +102.9 8.376963 +104.2 6.282723 +105.1 6.806283 +112.3 59.162304 +114.4 26.17801 +115.2 5.759162 +116.9 1.570681 +119 12.565445 +120.9 8.900524 +123.2 7.853403 +124.1 3.141361 +131.9 100 +132.8 24.08377 +135.7 6.806283 +136.2 3.141361 +137.2 6.282723 +141.8 3.664921 +147.2 2.617801 +150.3 28.272251 +161.3 34.031414 +178.4 15.706806 +179.1 58.115183 +196.1 69.633508 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -249.2971559999546 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +57.3 0.671463 +71.2 3.117506 +86.2 100 +103.7 0.335731 +112.9 0.863309 +136 6.18705 +141 0.815348 +147.1 0.28777 +149 22.206235 +151.9 1.055156 +165.4 5.131894 +167.2 2.446043 +171.1 1.055156 +182.3 11.366906 +192.3 0.911271 +198.1 0.191847 +199.3 86.714628 +211.1 0.239808 +227.2 11.558753 +280.8 0.28777 +287.9 0.239808 +295.5 7.673861 +408.5 0.623501 + +# SampleName = Salmeterol +# InChI = InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 +# InChIKey = GIIZNNXWQWCKIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6653359999972963 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.28020 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100010011100010000100010000101110000100010011111011000001110011111101111011111011111000000000000000000000000000 +55.0545 5.22577 +79.0535 1.32116 +81.0711 5.10401 +83.0861 6.40791 +91.0552 100 +96.0833 1.12227 +97.0667 1.60883 +98.0967 9.50279 +99.0811 1.57889 +100.1152 1.25723 +105.0707 5.45916 +107.0487 1.14967 +110.099 2.50533 +112.1128 1.77423 +117.0684 1.67986 +121.0663 14.52562 +130.068 1.276 +131.0866 18.61999 +133.065 23.6276 +133.1009 7.35667 +135.0811 35.34754 +136.0786 1.4069 +143.084 1.05682 +145.0637 1.96702 +145.1018 11.88229 +146.0612 1.1238 +147.0744 8.95485 +148.0765 26.65652 +149.0844 7.22476 +150.0919 12.45561 +151.0755 5.96651 +159.0816 3.59056 +160.0761 7.0827 +161.0918 2.32623 +162.0919 14.93658 +163.1107 1.78387 +164.1084 7.31608 +165.0767 1.03653 +171.0812 2.72704 +173.0977 2.52917 +174.0939 1.52004 +185.0975 1.0345 +188.1062 1.57027 +201.1186 2.06088 +204.1378 1.09589 +213.1274 2.08676 +217.1466 6.09843 +218.1566 2.1862 +223.109 1.00304 +228.1406 1.71284 +230.1551 61.44089 +232.1705 86.65652 +235.1529 1.61796 +247.1589 2.53678 +248.1646 31.27854 +263.1429 1.02689 +279.1628 1.05632 +280.1771 1.08777 +380.2613 57.1791 +398.2769 3.2344 + +# SampleName = ALPHA-PICOLINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9) +# InChIKey = IBBMAWULFFBRKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001100000000000010010010000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +40.7 0.042271 +50.8 0.014632 +51.7 0.014632 +55.2 0.4536 +59 0.08129 +62.6 0.013006 +69.1 0.01951 +69.3 0.004877 +73.2 0.105677 +73.7 0.065032 +77.4 0.017884 +78 0.651948 +87 0.047148 +87.9 0.017884 +91.1 0.037394 +96 0.853548 +104.9 0.965728 +106 13.284451 +123.1 100 +124.2 4.059635 +126.2 0.008129 + +# SampleName = 3,5-Dinitrosalicylate +# InChI = InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) +# InChIKey = LWFUFLREGJMOIZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.425532000003841 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000000010000000010000110000001000000000010000010011101100110101100110111010101010101111011111000000000000000000000000000 +58.8 0.019935 +137.4 0.014072 +152.9 0.031662 +165 0.014072 +167.4 0.018762 +180.3 0.073877 +181.2 0.012899 +183.1 2.345298 +193.1 0.009381 +226.4 0.423326 +227 100 +227.5 16.093437 + +# SampleName = GLYCOLIC ACID +# InChI = InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) +# InChIKey = AEMRFAOFKBGASW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 75 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000000000000000000010000100100000000001001000011000001100000010000001110101000010000000000000000000000000000 +31.2 70.37037 +72.7 18.518519 +75 100 + +# SampleName = PIMELIC ACID +# InChI = InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) +# InChIKey = WLJVNTCWHIRURA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.2828640000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +58.6 0.061666 +69.1 0.11212 +85.3 0.05606 +95.1 9.008857 +97 100 +99 0.067272 +115.1 32.189707 +116.4 0.011212 +123 0.044848 +141.1 10.309452 +159.2 24.442202 + +# SampleName = L-(+)-Tartrate +# InChI = InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 +# InChIKey = FEWJPZIEWOKRBE-JCYAYHJZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +35 0.375094 +41.2 1.80045 +43.2 24.231058 +45.2 6.076519 +46.6 0.525131 +57 13.315829 +59.3 31.357839 +73 100 +74.1 3.713428 +74.8 7.014254 +85.2 0.562641 +86.9 43.023256 +92.2 0.262566 +93 0.300075 +103 2.588147 +105.1 3.075769 +112.9 0.112528 +121.1 0.525131 +130.8 0.150038 +148.8 3.825956 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +40.9 1.158269 +43 4.41982 +45.3 0.08363 +54.2 0.209074 +56.1 0.28434 +60.1 0.1129 +66.6 0.121263 +67 1.576416 +68 32.172277 +69 0.1129 +76.8 0.075267 +77.9 0.526866 +81.1 0.531047 +82.2 1.509513 +83.1 10.788208 +85.9 0.117081 +91.1 0.25507 +92.3 0.054359 +93.3 0.075267 +95.1 100 +95.8 0.037633 +109 0.033452 +110.1 0.045996 +112.3 1.170813 +119 0.125444 +135.7 0.033452 + +# SampleName = 3,4-Dihydroxymandelate +# InChI = InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) +# InChIKey = RGHMISIYKIHAJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +44.9 3.157895 +46.3 17.894737 +51.4 10.526316 +52.3 4.210526 +53.4 7.368421 +59.3 15.789474 +79.2 8.421053 +91.8 44.210526 +92.2 26.315789 +108.2 100 +109.2 51.578947 +119 7.368421 +123.4 3.157895 +135.9 93.684211 +136.8 75.789474 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584399997994 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41.3 35.211268 +42 8.450704 +45 100 +53.1 8.450704 +67.2 33.802817 +69.3 47.887324 +71.1 14.084507 +73.3 30.985915 +77.3 25.352113 +79.9 16.901408 +90.7 5.633803 +95 8.450704 +102.4 4.225352 +149.1 7.042254 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.90187999997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +54.7 0.034725 +57 0.147582 +69.1 0.043407 +71 0.625054 +71.8 0.269121 +76.6 0.026044 +83.1 0.286483 +85 0.694505 +90.3 0.026044 +94.9 0.052088 +101 0.147582 +105.2 0.147582 +114.4 0.13022 +123 1.336922 +124.2 0.763955 +128 0.052088 +139.2 0.060769 +142.9 0.034725 +145.5 0.026044 +147.2 0.043407 +167.4 0.026044 +171.2 100 +174.5 0.052088 +177.5 0.043407 +189 0.052088 +191.4 0.095494 +197.2 0.060769 +203 0.026044 +207.6 0.060769 +218.2 0.182307 +221.2 0.034725 +235.9 0.078132 +236.2 0.355934 +253.3 23.561073 + +# SampleName = Phosphatidylethanolamine 18:1-22:6 +# InChI = InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VPTWUJPVIKSANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 316.42097800011015 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.84 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.01 1.090624 +229.69 0.192463 +247.2 0.212293 +249.13 0.951526 +254.97 0.123351 +281.09 97.906527 +282.42 18.572974 +283.12 39.648842 +284.11 7.520056 +291.28 0.368304 +309.15 0.598093 +327.05 100 +328.04 20.053773 +403.78 0.290444 +417.45 0.188964 +460.02 3.741365 +461.14 0.507986 +478.03 55.961251 +479.13 8.910164 +506.04 0.414962 +506.99 0.148138 +524.01 3.443047 +524.75 0.48524 +714.64 0.118686 +728.06 0.150471 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +81.0697 36.364632 +115.0422 35.992261 +153.0693 56.414282 +154.0645 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +86.0965 100 + +# SampleName = Sphingomyelin d18:1-C19:0 +# InChI = InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m1/s1 +# InChIKey = HAFQHLHNPJDAGB-ZFESHMOZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.63 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +246.72 1.807451 +356.45 5.311693 +444.45 3.116931 +689.17 3.061601 +721.19 1.825895 +721.98 2.231649 +729.3 100 +730.58 2.489856 +735.67 1.715234 +743.29 4.776835 +770.66 3.006271 + +# SampleName = Phosphatidylcholine lyso 16:1 +# InChI = InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- +# InChIKey = GMEZONVWGDDWOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.33 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +194.85 0.849039 +241.89 0.681097 +270.71 1.296884 +312.89 0.839709 +319.58 0.671767 +350.03 1.576787 +432.86 0.541146 +447.8 0.522486 +449.96 0.578466 +454.19 1.315544 +469.87 1.996641 +470.62 2.677738 +478.03 100 +478.68 1.642097 +492.98 0.737078 +521.51 0.531816 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +81.0334 0.228482 +94.0412 1.360502 +95.049 11.008117 +105.0446 18.58568 +109.0646 0.118737 +115.0541 0.123779 +129.0698 0.15113 +153.0697 1.992898 +154.0775 1.690241 +155.0853 3.285161 +156.0805 0.177978 +166.0649 15.64398 +167.0728 0.286545 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = Phosphatidylcholine 18:0-22:4 +# InChI = InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,35,37,46H,6-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b22-20-,25-24-,31-29-,37-35- +# InChIKey = FNYFFQAOWZRPMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 896.64 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +309.45 1.840491 +328.16 1.840491 +558.17 1.153374 +559.43 1.006135 +568.56 1.300613 +586.44 6.429448 +587.13 3.90184 +751.2 7.509202 +761.83 1.693252 +811.23 8.834356 +812.02 2.944785 +821.57 12.220859 +822.31 100 +849.84 1.98773 +896.16 6.773006 + +# SampleName = Phosphatidylethanolamine alkenyl 17:0-20:4 +# InChI = InChI=1S/C42H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,34,37,41H,3-12,14,16-18,21-22,24,26-28,30,32-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b15-13-,20-19-,25-23-,31-29-,37-34+ +# InChIKey = QTIWXGKYYKPQFH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.53 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.3 1.121189 +259.03 12.950365 +285.16 1.360544 +303.14 100 +304.08 18.682288 +389.06 3.426556 +426 2.695893 +432.09 10.015117 +450.08 41.685563 +451.19 6.059461 +508.28 0.617284 +560.22 1.473923 +652.99 1.158982 +692.55 2.670698 +704.37 2.343159 +716.71 3.338372 + +# SampleName = Phosphatidylserine 19:0-22:6 +# InChI = InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = KQUCBTRVYDUHMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.54 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.39 0.431026 +296.76 0.34647 +303.19 1.804533 +328 0.160861 +330.91 0.146425 +418.54 0.140238 +429.27 0.243354 +432.98 0.736249 +434.22 0.138176 +462.95 0.278414 +480.05 0.276351 +534.2 0.183547 +706.85 0.350595 +747.12 1.272454 +747.75 0.296975 +750.28 1.614799 +761.11 5.650766 +762.08 1.097156 +766.12 100 +767.1 0.414527 +772.93 0.195921 +797.97 0.468147 +807.47 0.202108 +810.68 0.11549 + +# SampleName = Sphingomyelin d18:0-C18:0 +# InChI = InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 +# InChIKey = JCELSEVNSMXGKA-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.63 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +283.18 0.550267 +283.91 1.674901 +285.11 0.976021 +304.15 0.646664 +418.19 0.369522 +418.98 2.598707 +420.24 1.923927 +421.13 3.000361 +423.31 0.369522 +439.16 0.654697 +458.17 1.357593 +553.15 0.955938 +700.86 0.819376 +702.27 5.221513 +703.11 14.431458 +704.14 25.842471 +704.93 2.389846 +709.04 0.57035 +713.52 0.257059 +717.4 100 +730.57 0.385589 +733.15 0.461903 +741.54 0.301241 +777.18 0.23296 + +# SampleName = Phosphatidylethanolamine 18:2-22:6 +# InChI = InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = UWCJYOTVTHYMRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -26017.92895799997 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.49 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.31 2.255639 +257.2 13.969133 +258.22 1.483973 +259.22 6.905421 +260.11 2.334784 +277.08 25.286901 +277.96 7.281361 +279.04 59.794222 +283.26 2.334784 +301.11 100 +302.24 11.4167 +303.12 45.76573 +304.12 6.667986 +420.17 1.780768 +456.15 0.870598 +457.98 3.680253 +474.22 11.772853 +474.85 3.48239 +476.12 45.409577 +477 1.246537 +498.15 6.232687 +674.86 1.543332 +695.97 3.363672 +700.25 2.493075 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 1.163417 +85.0449 0.288181 +92.0495 11.488539 +95.0293 0.253675 +111.048 0.87247 +112.0557 100 +123.0353 4.304351 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2772040000473 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +158.116 1.5015 +159.119 0.1001 +316.208 0.9009 +317.211 0.1001 +383.238 0.1001 +522.338 2.2022 +523.341 0.5005 +540.348 1.7017 +541.352 0.4004 +558.359 5.50551 +559.362 1.4014 +560.363 0.2002 +576.37 22.12212 +577.373 5.80581 +578.375 0.8008 +698.44 0.7007 +699.444 0.2002 +716.451 3.2032 +717.454 1.1011 +718.456 0.2002 +734.463 100 +735.465 37.03704 +736.468 6.30631 +737.47 0.3003 + +# SampleName = Ononin +# InChI = InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +# InChIKey = MGJLSBDCWOSMHL-MIUGBVLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782839999945 +# MSLevel = MS2 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +269.081 100 + +# SampleName = 5-methoxyindole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +# InChIKey = TUWARWGEOHQXCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +52.034 0.23051 +62.929 0.22428 +63.021 0.27723 +64.929 0.26789 +65.039 2.51378 +76.03 0.57004 +77.038 4.37031 +78.046 9.049 +79.041 15.00171 +80.046 0.36757 +89.038 13.39439 +90.045 5.30168 +91.053 12.74336 +93.068 0.47659 +95.048 0.57627 +103.054 0.34265 +104.05 47.76189 +105.058 100 +106.052 3.01218 +116.049 16.61527 +117.058 61.51139 +118.063 2.83774 +120.081 0.26789 +121.064 10.36352 +132.043 20.15388 +133.05 64.3647 +134.058 4.62885 +144.054 2.34558 +147.067 2.27082 +148.075 2.15245 +160.043 0.34888 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2728319999555 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +58.066 6.54507 +72.081 5.55202 +84.081 16.65058 +112.113 100 +129.14 41.86925 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.770012 1.194583 +74.991699 10.668726 +79.957954 7.670716 +80.965813 1.162926 +85.02993 0.899472 +95.938812 0.898946 +95.952682 70.19807 +95.964661 0.656476 +96.946449 1.073393 +96.951393 0.675941 +96.960403 100 +96.973946 0.939976 +101.025009 0.750921 +111.930122 0.742864 +127.925049 1.192045 +138.971344 2.146818 +194.506805 0.744149 +219.089203 1.305488 +234.099579 1.670155 +259.013733 2.734327 +274.991302 2.09659 +291.558258 1.108058 +299.078674 2.102482 +464.124268 0.618012 +481.318024 0.627301 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 265.19 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +115.053391 3.405385 +116.077545 3.495802 +133.154236 100 +148.853241 0.052922 +156.241486 0.081365 +168.848129 0.076489 +177.357559 0.055047 +221.182968 0.072386 +223.163483 0.05005 +223.930756 0.190413 +234.999069 0.066884 +238.20195 0.154693 +246.479172 0.323529 +247.23407 2.049487 +250.398026 0.059756 +265.259918 0.091875 + +# SampleName = S-Adenosyl-L-methionine +# InChI = InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 399.14 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +136.070129 3.829376 +145.092285 0.149056 +163.143524 0.597595 +250.091125 100 +250.691711 0.521004 +264.164948 3.733911 +298.144165 45.333437 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.431000 +# NumPeaks = 293 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000001000010001001000100110100000000111001000000001010101011010110000100111000000000000000000000000000 +39.099998 0.010542 +40 0.010542 +40.900002 0.031626 +41.260001 0.052709 +42.808333 0.126502 +52.549999 0.021084 +53 0.042167 +53.400002 0.010542 +53.900002 0.010542 +54.099998 0.010542 +55.032558 0.906599 +57.126284 6.978705 +58.400002 0.010542 +59.200001 0.010542 +64.350002 0.021084 +64.699999 0.031626 +65.300003 0.042167 +65.5 0.010542 +65.699997 0.010542 +65.983334 0.063251 +67.139362 3.963736 +69.108417 9.519292 +71.09092 8.243728 +76.5 0.010542 +76.770001 0.105419 +77.086665 0.158128 +77.599998 0.010542 +78 0.021084 +78.966667 1.644529 +81.080785 20.409024 +83.065922 11.321948 +85.088177 4.279992 +87.400002 0.010542 +89.649998 0.021084 +89.900002 0.021084 +91.024732 1.960784 +93.070948 6.894371 +95.036915 30.413241 +97.102215 9.519292 +98.5 0.042167 +99.108332 0.126502 +99.699997 0.010542 +101.199997 0.010542 +102.75 0.042167 +103.166667 0.063251 +104 0.052709 +105.039233 7.147375 +107.047669 14.020662 +109.090881 37.223276 +111.075934 10.162345 +112.400002 0.021084 +112.900002 0.147586 +114.800003 0.010542 +115.049999 0.021084 +116.954546 0.231921 +119.076284 8.623234 +121.10486 19.955724 +123.070417 17.71031 +124.199997 0.073793 +125.114474 4.807084 +126.400002 0.042167 +127.113462 0.548176 +128.449997 0.042167 +129.266668 0.063251 +130.100006 0.042167 +130.312502 0.084335 +131.133136 1.781573 +133.106562 15.422728 +135.103753 46.06789 +137.141136 7.611217 +138.300003 0.010542 +139.12 0.73793 +140.899994 0.042167 +141.300003 0.031626 +142.300003 0.021084 +143.062504 0.084335 +143.300003 0.031626 +144.254547 0.11596 +145.117705 3.215265 +147.13603 40.25933 +149.139666 23.97217 +149.962498 0.084335 +150.237499 0.084335 +151.144385 6.008855 +152.100006 0.021084 +152.300003 0.010542 +153.284614 0.274088 +154.949997 0.021084 +155.399994 0.021084 +155.699997 0.010542 +156.550003 0.021084 +156.899994 0.084335 +157.100006 0.073793 +157.499997 0.063251 +158.100006 0.052709 +159.120826 6.37782 +161.120383 46.236559 +163.165389 16.508539 +164.300003 0.031626 +165.154098 5.144423 +166.100006 0.010542 +167.399997 0.052709 +167.699997 0.010542 +168.75 0.021084 +169.199997 0.010542 +169.699997 0.010542 +170.150002 0.021084 +171.186666 0.158128 +171.699997 0.021084 +173.178839 5.081172 +175.148102 27.21906 +177.227214 8.212102 +179.228387 6.535948 +180.5 0.010542 +181.100006 0.021084 +181.5 0.031626 +182.150002 0.021084 +182.800003 0.010542 +183 0.010542 +183.349998 0.021084 +184.300003 0.010542 +184.699997 0.031626 +185.009524 0.221379 +185.328572 0.147586 +185.899994 0.052709 +186.137503 0.16867 +187.156045 9.329538 +189.198101 23.318575 +191.176126 4.680582 +193.234539 6.409445 +194.100006 0.010542 +194.800003 0.010542 +195.099998 0.042167 +196.699997 0.021084 +197.1 0.084335 +197.5 0.010542 +198.25 0.021084 +199.166664 0.126502 +199.918181 0.11596 +201.179589 15.907653 +203.207676 15.106473 +204 0.021084 +205.204878 6.483238 +207.194202 4.364326 +208 0.010542 +208.800003 0.010542 +209.399994 0.010542 +209.800003 0.010542 +210.25 0.021084 +211.200005 0.042167 +211.600006 0.010542 +212.199997 0.010542 +212.399994 0.010542 +212.899994 0.042167 +213.280952 0.221379 +215.202308 20.092768 +217.199673 6.451613 +218 0.010542 +219.22534 9.318996 +220.199997 0.021084 +221.262033 1.971326 +223.100006 0.010542 +225.050003 0.042167 +225.399994 0.021084 +225.699997 0.010542 +227.17143 0.147586 +227.899994 0.063251 +229.198473 11.04786 +230 0.094877 +231.168162 2.582754 +233.172919 8.48619 +234.25 0.021084 +235.252223 0.948767 +236 0.010542 +237.600006 0.010542 +238.199997 0.010542 +238.449997 0.021084 +238.899994 0.031626 +239.319998 0.105419 +239.600006 0.031626 +240.600006 0.021084 +241.330768 0.274088 +241.800003 0.031626 +242.174999 0.042167 +243.207295 16.761543 +244 0.042167 +245.218345 2.930635 +247.26899 6.051023 +249 0.084335 +249.314285 0.147586 +252.199997 0.010542 +253.050003 0.021084 +253.300003 0.010542 +255.220511 0.411132 +257.25592 11.574953 +258.100006 0.031626 +259.294376 11.996627 +260.200012 0.010542 +260.600006 0.021084 +261.298314 2.498419 +262 0.010542 +263.399994 0.010542 +265 0.010542 +267.5 0.021084 +268.899994 0.010542 +269.150009 0.063251 +269.5 0.010542 +269.899994 0.010542 +270.100006 0.010542 +270.299988 0.021084 +270.5 0.010542 +271.237377 1.043643 +271.899994 0.021084 +272.150009 0.042167 +273.287275 9.940966 +275.100006 0.073793 +275.370362 0.28463 +276.899994 0.010542 +277.899994 0.021084 +278.399994 0.010542 +278.899994 0.010542 +279.5 0.010542 +281.399994 0.010542 +281.700012 0.010542 +282.200012 0.010542 +282.899994 0.010542 +283.100006 0.021084 +283.299988 0.021084 +283.700012 0.010542 +284.100006 0.031626 +284.299988 0.010542 +284.600006 0.031626 +285.191763 1.792115 +287.333055 5.102256 +289.325005 0.084335 +289.700012 0.010542 +290.899994 0.010542 +291.100006 0.010542 +291.299988 0.010542 +295.150009 0.021084 +295.899994 0.010542 +296.200012 0.010542 +297 0.010542 +298.150009 0.042167 +299.279428 1.844824 +300.5 0.021084 +301.39047 0.442758 +303.050003 0.021084 +303.899994 0.010542 +304.299988 0.010542 +309.100006 0.010542 +309.299988 0.010542 +309.5 0.010542 +309.899994 0.010542 +310.200012 0.010542 +311 0.010542 +311.575005 0.042167 +312.399999 0.063251 +313.373529 3.584229 +314.399994 0.021084 +314.600006 0.010542 +315.075005 0.042167 +315.650009 0.042167 +325.200012 0.021084 +325.449997 0.021084 +325.899994 0.010542 +326.100006 0.010542 +326.399994 0.021084 +326.700012 0.010542 +327.417642 0.358423 +328.349991 0.021084 +336.299988 0.010542 +337 0.010542 +337.5 0.010542 +337.700012 0.010542 +340.166677 0.063251 +340.600006 0.021084 +341.407142 0.295172 +341.899994 0.010542 +346.600006 0.010542 +351.15626 0.16867 +351.774994 0.042167 +353.600006 0.010542 +354.100006 0.021084 +354.5 0.063251 +355 0.010542 +364.899994 0.010542 +366.5 0.010542 +367.150009 0.021084 +367.399994 0.031626 +367.799988 0.084335 +369.433397 100 +370.700012 0.010542 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +77.0383 0.332819 +91.0539 1.514269 +92.0491 43.75438 +95.0488 0.183442 +105.0443 0.160408 +118.0521 0.348774 +119.0599 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 46.334494 +72.9839 2.6632 +75.0229 1.202269 +88.0308 0.341196 +89.0385 28.967873 +94.0417 0.209032 +96.9839 1.724652 +98.9995 17.924445 +101.0385 0.485392 +102.0463 10.465127 +103.0542 0.726296 +119.0491 0.774847 +122.9995 61.651415 +124.0073 24.91859 +129.0446 6.595101 +132.9605 10.851593 +137.0151 1.697885 +138.023 0.664588 +139.0054 0.373356 +155.9971 0.294605 +158.9761 100 +172.0884 0.203062 +219.081 0.188554 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +65.0385 4.361946 +91.0542 100 +108.0808 0.121572 + +# SampleName = Man5GlcNAc-VI +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H +# InChIKey = NXBYDDNSZRJOFU-LHSMGOMTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.7 100 +371.5 61.981833 +487.1 8.620974 +532.7 33.534269 +533.9 9.603633 +694.2 11.742362 +695.3 74.244426 +810.2 6.928159 +855.9 11.601982 +856.8 21.486375 +857.5 33.988439 +858.3 17.76218 +1018.1 6.729975 +1019 27.184145 +1019.9 9.421965 +1179.8 8.241123 +1180.7 13.228737 +1181.6 31.46986 +1182.4 11.907514 + +# SampleName = DL-6,8-Thioctic acid +# InChI = InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H +# InChIKey = AGBQKNBQESQNJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045688000000154716 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0362 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000010000000000000000000001000000000000000000000000000000100000000000001010000101100001000000010000000100000101001101011001000011100000001001001110101000011000000000000000000000000000 +127.0587 24.384641 +127.0911 1.148671 +127.1125 0.339131 +127.1636 0.350071 +137.0625 0.809539 +139.0747 2.428618 +141.0919 1.039274 +159.0486 3.467892 +171.0483 100 +171.0854 3.599169 +171.1128 1.061153 +171.1311 0.350071 +171.1415 0.678263 +171.1698 1.433104 +171.1898 0.218794 +171.2329 0.371951 +171.292 0.251614 +171.3359 0.470408 +171.359 0.295372 +171.3922 0.218794 +171.4004 0.262553 +171.4141 0.229734 +171.47 0.251614 +171.5765 0.306312 +171.6276 0.240674 +171.8573 0.240674 +205.036 2.144186 + +# SampleName = Demethoxycentaureidin 7-O-rutinoside +# InChI = InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-18-21(33)24(36)26(38)29(45-18)44-17-8-16-19(22(34)27(17)40-3)13(31)7-14(43-16)11-4-5-12(30)15(6-11)39-2/h4-8,10,18,20-21,23-26,28-30,32-38H,9H2,1-3H3 +# InChIKey = PYPKJBUJNZMSTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03899199987245083 +# MSLevel = MS2 +# IonizedPrecursorMass = 639.1920 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +331.0813 100 +493.1287 15.461847 + +# SampleName = Ginsenoside-Rb1 +# InChI = InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 +# InChIKey = GZYPWOGIYAIIPV-JBDTYSNRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752040000523 +# MSLevel = MS2 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +325.1124 58.714212 +326.1158 8.053052 +327.117 1.604257 +343.1226 15.315888 +344.1265 2.557281 +407.3668 7.540801 +408.3697 2.410356 +425.3771 12.294008 +426.3807 4.197276 +443.3875 4.741294 +444.3905 1.596315 +451.1451 1.187309 +487.1653 73.549617 +488.1688 13.183497 +489.1711 3.315729 +505.1758 32.005718 +506.1793 5.392527 +507.1817 1.381885 +523.1863 2.068856 +587.4305 3.355438 +588.4334 1.604257 +605.4408 8.334988 +606.4439 2.771711 +613.1963 1.040384 +649.2183 78.58873 +650.2215 17.186197 +651.2234 5.27737 +667.2288 84.993845 +668.2323 19.695827 +669.2338 5.749911 +685.2394 26.811738 +686.2425 7.044435 +686.4681 2.477862 +686.9701 2.136362 +687.2441 1.953699 +687.4699 1.159512 +749.4826 7.096057 +750.4863 2.85113 +767.4937 56.923321 +767.996 6.559981 +768.4973 21.760712 +768.9992 1.497042 +769.4999 6.420998 +770.5024 1.346146 +785.5039 27.725053 +786.5077 10.991542 +787.5099 3.19263 +848.5206 5.217806 +849.0228 4.221102 +849.5235 2.12842 +850.0259 1.310408 +857.5249 1.953699 +858.0264 1.826629 +911.5349 2.152246 +912.5388 1.060239 +929.5462 29.54374 +930.0486 6.798237 +930.5492 14.529643 +931.052 1.886193 +931.552 4.487154 +932.5552 1.028472 +938.5521 12.885677 +939.0543 12.611682 +939.5563 6.059643 +940.0579 2.986141 +940.5581 1.421594 +947.5565 19.036652 +948.5596 8.140412 +949.5628 3.097328 +1073.5891 1.306437 +1091.599 38.978676 +1092.6024 18.38939 +1093.6053 7.231069 +1094.6088 1.74721 +1109.6099 100 +1110.1129 4.296549 +1110.6131 50.867649 +1111.1146 1.207164 +1111.6157 16.928086 +1112.6188 4.614224 +1113.6181 1.032443 +1209.8747 4.308462 +1210.8785 2.863043 +1211.8815 1.246873 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +255.0653 100 +256.0685 14.129208 +257.0708 1.488761 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +183.0921 100 +184.0951 10.039845 + +# SampleName = Laxapur +# InChI = InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H +# InChIKey = QBPFLULOKWLNNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772639999812 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000000011100010000100110011110001010100101001111000000000000000000000000000 +139.0554 10.016602 +167.0503 24.2114 +168.0539 4.067515 +182.0373 6.50249 +183.0451 7.775318 +193.0302 3.790814 +195.0452 7.609297 +210.0323 10.099613 +211.0404 100 +212.0433 14.609851 +238.0268 2.960708 +239.0347 57.055894 +240.0379 8.494743 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +53.0385 0.730943 +77.0386 15.096353 +79.0542 61.841 +91.0545 0.196069 +93.0571 0.291526 +95.0491 1.465256 +105.0447 3.181773 +106.0651 100 +107.0729 5.681714 +108.0811 0.334208 +136.0993 1.139545 + +# SampleName = 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester +# InChI = InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3 +# InChIKey = MWKVXOJATACCCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1281 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000001000010001000010000001000010000010000111100001000000101101000011101111010001000011000001110001011111101111111000000000000000000000000000 +53.0388 0.997874 +65.0386 0.634544 +75.0229 3.942294 +77.0385 12.426078 +79.0543 0.104956 +81.0335 0.775264 +89.0385 1.269511 +91.0542 1.962573 +95.0491 19.690819 +101.0386 1.518243 +103.0541 0.86401 +104.0495 2.498532 +105.0335 14.048766 +105.0447 13.943862 +115.0542 0.500619 +116.0493 0.944574 +117.0572 0.582439 +119.0491 1.125642 +120.0445 0.146022 +126.0335 0.156317 +127.0541 0.234767 +128.0494 3.013472 +128.0621 0.619947 +129.0447 3.988328 +130.04 0.724079 +139.0538 0.27367 +144.0441 0.110473 +145.0647 0.26049 +146.0601 0.638371 +150.0463 2.297837 +151.0541 13.049244 +152.062 8.811257 +153.0698 1.101372 +155.0602 1.154767 +164.0618 0.593396 +165.0698 11.164493 +166.0776 0.565722 +167.0727 1.237914 +169.0647 26.343389 +175.0542 2.012462 +176.062 92.218951 +177.0575 7.433695 +177.0697 16.034169 +178.0649 2.7883 +178.0776 42.188319 +179.0602 8.004753 +179.0721 1.189689 +179.0854 2.3797 +180.0809 0.206935 +181.0642 0.336763 +189.0698 3.485363 +190.0649 1.152189 +190.0776 2.326866 +191.0854 3.620257 +192.0805 1.847691 +193.0649 2.313287 +193.0884 2.13042 +194.0598 0.673527 +194.0727 0.137116 +195.0804 0.518257 +196.0756 0.511434 +201.0572 5.234672 +202.0651 11.069419 +203.0728 100 +204.0807 40.185816 +205.0653 0.260185 +205.0759 0.991615 +205.0886 0.216952 +206.0962 0.190134 +207.0805 3.720819 +217.0885 0.231516 +218.0962 0.17182 +220.0757 8.814448 +232.0757 1.359699 + +# SampleName = Deprenyl +# InChI = InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 +# InChIKey = MEZLKOACVSPNER-GFCCVEGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000033978853 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000001100110000010000001000000001000001000111001011010111101000000000000000000000000000 +51.0227 0.105705 +65.0386 0.32528 +70.0651 3.640312 +91.0542 100 +96.0809 0.178743 +119.0856 2.896689 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0458 100 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +79.0061 0.352141 +146.0229 90.95896 +202.0856 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0385 0.932428 +80.0495 0.148613 +92.0494 8.880036 +93.0572 1.876209 +107.0603 2.11662 +117.0447 0.23838 +133.0636 0.400094 +134.0712 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +92.0494 3.777131 +108.0444 8.918898 +155.0688 2.123569 +156.0113 22.935281 +156.0766 27.017838 +218.0228 6.441309 +245.1031 11.334625 +311.0807 100 + +# SampleName = Ronidazole +# InChI = InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) +# InChIKey = PQFRTXSWDXZRRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030735999985154194 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0618 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000010000100000000000010000001010000110001011110010100001001111100001000100111100011011111101000110101111110101010101101011111111011000000000000000000000000000 +52.0182 0.736211 +53.0261 1.724198 +54.0339 20.021795 +55.0417 100 +66.0339 4.339477 +67.0417 15.886949 +68.0369 0.235725 +72.0081 0.211347 +79.0291 0.220394 +81.0447 0.447149 +82.0527 0.568009 +94.0526 8.851272 +109.0397 0.115083 +110.0475 0.595381 +140.0455 0.852611 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +142.0425 0.108212 +143.0502 100 +144.0536 1.537137 +157.0659 4.338705 +201.0557 2.657455 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +50.0149 0.526541 +51.0229 1.65633 +53.0022 0.302928 +70.04 0.694523 +74.015 0.416672 +75.0229 11.152545 +77.0385 0.973214 +79.0181 0.738568 +80.0257 0.609143 +84.0557 0.27163 +84.9837 0.431159 +86.9996 6.529215 +88.9785 0.470189 +89.0384 0.852852 +93.0334 0.498304 +98.9997 1.061892 +105.0447 0.432072 +110.9995 19.603116 +114.9942 0.5321 +115.0541 0.539256 +117.0697 0.416505 +124.0075 0.61634 +125.0152 0.438829 +128.0619 1.541315 +129.0101 4.115709 +129.0698 2.807803 +137.9864 0.305511 +139.0057 100 +140.0031 0.808737 +141.0101 44.574399 +149.0153 2.816136 +151.0539 2.312743 +152.062 42.395774 +153.0698 44.166394 +154.9893 1.820376 +162.023 1.910291 +163.0306 0.254289 +169.0657 0.323139 +173.0151 3.47311 +174.0227 1.758701 +179.0601 1.92142 +180.0568 0.44879 +181.0647 20.636383 +182.976 2.338923 +186.023 0.643749 +187.0306 6.961067 +188.0386 57.061102 +202.0178 12.150368 +208.9918 5.27012 +215.0257 9.452595 +216.0335 1.58685 +223.0074 8.729643 +228.0334 0.340499 +251.0018 9.92812 +264.9817 5.656985 +337.0368 0.345649 +408.0744 0.239346 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.0485 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +111.0203 100 +220.0427 7.695678 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +57.0334 2.571855 +58.0651 76.670913 +72.0444 8.219445 +72.0808 46.426317 +74.0964 16.237063 +86.0601 3.304461 +100.0757 16.861282 +100.1121 17.568638 +101.0835 15.0003 +114.0914 13.39954 +115.0545 0.595715 +128.0621 7.310493 +128.107 9.531061 +129.0698 2.158824 +129.1148 28.753009 +143.0855 28.019756 +144.057 3.068686 +145.0649 1.032576 +152.0616 0.633998 +153.0699 12.299591 +155.0605 3.285365 +171.0805 100 +181.0759 2.852654 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +94.0652 8.673542 +134.0965 0.209376 +136.1122 14.269829 +151.0868 38.892263 +162.0915 0.3792 +193.1337 100 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03696400005992473 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1695 +# NumPeaks = 145 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +50.0151 14.358873 +51.0229 14.485981 +52.0182 1.653143 +53.0022 1.652551 +53.0386 8.866827 +53.9975 0.229343 +54.0338 3.688124 +55.0178 0.814713 +55.0542 0.300151 +60.9839 3.34559 +61.0073 4.247969 +61.9792 1.733154 +62.0151 13.271692 +63.0229 46.390363 +64.0181 2.523569 +64.0307 1.028099 +65.0022 1.605073 +65.0386 11.635204 +66.0339 0.233592 +66.0463 1.204776 +74.015 19.815196 +75.0229 39.936514 +76.0181 3.505337 +76.0307 9.953802 +77.0385 13.75 +78.0338 1.679232 +78.0464 7.377778 +80.0494 1.431418 +81.0335 1.718739 +85.0072 1.486738 +86.0151 9.614995 +87.0229 26.023265 +88.0182 5.239079 +88.0307 5.944548 +89.0386 37.159027 +90.0338 1.607307 +90.0464 2.421597 +91.0542 3.045559 +94.0413 0.609896 +95.0491 26.033276 +96.0443 0.783403 +98.0151 12.026384 +99.0229 17.179228 +100.0181 1.437337 +100.0307 4.852105 +101.0258 0.256326 +101.0386 2.748404 +102.0338 2.179523 +102.0464 15.71603 +103.0416 0.371275 +103.0542 1.093658 +104.0494 0.23394 +105.0447 14.860749 +110.0151 3.516894 +111.0229 6.075911 +112.0182 2.549247 +112.0307 1.014029 +113.0385 29.488761 +114.0338 6.611957 +114.0463 1.924446 +115.0542 30.055383 +116.0494 1.030366 +117.0572 0.257743 +118.0411 0.292633 +119.0491 2.38091 +120.0207 0.341599 +120.0444 0.231074 +122.015 2.413394 +123.0229 2.988422 +124.0181 0.538039 +124.0308 3.631282 +125.0386 14.167829 +126.0464 35.887312 +127.0417 3.435064 +127.0542 4.19356 +128.0494 1.800624 +128.062 2.139102 +129.0447 5.706726 +130.0398 1.579296 +132.0446 0.252939 +132.057 0.897296 +136.0305 0.235838 +137.0386 16.46861 +138.0338 5.380043 +138.0463 3.589907 +139.0542 28.884768 +140.0494 11.13815 +141.0576 0.247039 +143.0491 2.654051 +145.0648 2.19716 +146.06 0.712334 +149.0386 5.159677 +150.0464 100 +151.0416 4.358321 +151.0542 9.471108 +152.0495 3.191239 +152.062 27.14053 +153.0447 1.741314 +153.0573 3.048391 +154.0403 0.234363 +155.0491 0.963939 +155.0604 4.072387 +156.0571 0.241611 +161.0385 8.362704 +162.0337 0.898394 +162.0464 6.958733 +163.0542 49.16231 +164.0495 12.86891 +164.0618 7.42671 +165.0448 0.983425 +165.0699 6.958981 +166.0411 0.378879 +166.0651 0.329539 +167.049 2.013768 +168.0569 4.174458 +169.0648 44.508594 +170.0361 0.716485 +170.06 4.323873 +174.0467 0.674414 +175.0416 3.098186 +176.0497 1.144832 +176.0619 1.732988 +177.0573 21.355896 +178.0651 5.80846 +179.0603 14.538896 +180.0558 0.64598 +185.0471 0.281809 +185.0595 1.999425 +186.034 0.22282 +186.046 0.228137 +187.0415 0.823038 +187.0544 0.279367 +188.0495 8.19704 +189.0572 0.71345 +190.0652 1.997059 +193.052 0.248198 +194.0363 1.857388 +194.06 3.728217 +196.052 1.502721 +196.0755 0.276461 +203.0605 1.290863 +204.0558 2.45603 +205.0763 0.175749 +212.0496 1.334486 +221.0472 0.213946 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +53.0387 6.028464 +55.018 23.790669 +55.0543 6.923972 +56.0496 100 +67.0543 3.803861 +74.0236 6.932279 +79.0543 46.836855 +91.0543 25.533903 +93.07 4.324818 +95.0491 13.322425 +103.0542 13.456555 +105.07 83.128414 +115.0545 5.259779 +117.07 4.669855 +119.0856 11.773707 +123.0804 7.184653 +131.0494 4.53087 +131.0857 17.718843 +133.1013 19.829514 +135.0803 10.939687 +146.0727 21.487775 + +# SampleName = Oxprenolol +# InChI = InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 +# InChIKey = CEMAWMOMDPGJMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1751 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000001000000000000000001010100000100000001000010101100010000100110010000010001100011000001100011010111111011111111111000000000000000000000000000 +56.0496 74.336772 +58.0653 22.678267 +72.0808 100 +74.0602 15.172359 +116.107 2.134175 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0344 3.729166 +167.0495 0.280751 +169.066 100 + +# SampleName = Marbofloxacin +# InChI = InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = BPFYOAJNDMUVBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009308000016972073 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1463 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000000100000000000001001000010100001000010000000000001100110000111010001110111110001010111110111101111101111000111111110111111111011111111111111000000000000000000000000000 +50.0151 9.261153 +51.023 13.599606 +52.0182 3.922965 +53.0022 11.549388 +53.0386 1.916998 +54.0339 1.885363 +55.0417 0.512751 +56.0495 30.236409 +57.0135 32.659157 +57.0573 4.049007 +58.0651 2.671127 +59.0291 1.797596 +61.0073 7.541342 +62.0151 15.21723 +63.0229 29.602852 +64.0182 2.885811 +64.0307 0.335725 +65.0022 1.32585 +65.0259 0.403099 +65.0386 1.373404 +67.0416 0.533298 +68.0056 2.712586 +68.0495 1.138187 +69.0135 5.464519 +70.0213 3.356015 +70.0651 5.694345 +71.0291 1.756614 +71.0729 0.504078 +72.0807 4.114576 +73.0085 0.310764 +74.0151 42.879121 +75.0103 5.072589 +75.0229 100 +76.0181 26.133599 +76.0306 1.748412 +77.0021 1.688032 +77.0385 2.419051 +77.9974 0.984037 +78.0338 3.695498 +79.0178 0.914246 +79.0415 0.308829 +80.0494 0.295543 +81.0135 24.22901 +82.0087 3.599622 +82.0213 2.014246 +83.0291 20.022844 +84.0371 2.02838 +85.0072 1.409712 +85.0759 0.249429 +86.015 2.720437 +87.0104 1.198332 +87.0229 6.257466 +88.0182 8.008481 +88.0307 5.399383 +89.0386 15.171336 +90.0338 0.965232 +90.0464 0.485774 +91.0544 0.385837 +93.0136 3.981187 +94.0213 7.828088 +95.0292 5.582514 +95.0491 3.184644 +96.0244 3.390873 +96.037 2.066272 +96.0444 1.587045 +97.0323 0.309889 +98.0151 2.48228 +98.04 0.530142 +99.0104 6.02504 +99.0229 3.137987 +100.0182 12.379662 +101.0259 1.118826 +101.0386 1.378304 +102.0338 4.013285 +102.0464 2.054694 +103.0289 0.249823 +103.0416 0.241034 +104.0494 1.401578 +105.0135 2.57619 +105.0447 2.312057 +106.0087 2.352654 +106.0214 0.895626 +106.0289 0.206996 +107.0292 42.210611 +108.0244 1.942462 +108.037 4.905511 +109.0322 0.392119 +109.0448 5.219414 +112.0182 0.285702 +112.0315 0.269715 +113.0396 4.127812 +114.0342 6.713917 +115.0417 2.451599 +116.0495 0.393102 +117.057 0.299054 +118.0287 1.198953 +119.0167 0.43305 +119.0493 0.421378 +120.0243 0.363022 +120.037 1.439557 +120.0443 0.909969 +121.0323 1.219461 +122.04 5.13264 +123.0353 10.047746 +126.0345 0.431541 +127.029 0.247585 +127.0416 0.255029 +128.0494 2.295612 +129.0447 3.072431 +130.0398 1.744716 +131.0291 0.416093 +132.0245 1.992525 +133.0447 0.361941 +134.04 1.443523 +135.0479 4.023646 +138.0344 0.247144 +140.0266 0.328875 +140.0495 0.285497 +146.0401 0.445294 +147.0353 0.409038 +148.0555 0.996712 +154.0399 0.300942 +155.0602 0.435015 + +# SampleName = Flunitrazepam +# InChI = InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 +# InChIKey = PPTYJKAXVCCBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000010000011000000110001001110000101000011110000111001010011100011011110110100101111111000111110101001111011111111000000000000000000000000000 +314.0933 100 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04097600003660773 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.0895 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +129.0102 2.563152 +138.9946 100 +139.0059 6.867188 +174.0911 2.811528 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.041460000034021505 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0519 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +68.0254 100 +68.0271 5.173672 +95.0138 6.015767 +125.0161 5.791209 +130.0174 4.571374 +151.04 30.717224 +151.0763 5.497678 + +# SampleName = Di-tert-butyl dicarbonate +# InChI = InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3 +# InChIKey = DYHSDKLCOJIUFX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04767599997990146 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.1081 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000001000000000000000000000000000000000000000000000000001000000010000000000000010000000000000000100000100000000001001000000000100011000010010010100101100010000000000000000000000000000 +130.0172 100 +131.0135 33.196174 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +55.0179 2.807166 +70.04 71.502455 +75.023 6.648545 +77.0387 7.613848 +82.0401 6.21693 +91.0542 3.497278 +101.0387 9.475348 +115.0354 3.081742 +119.0292 3.270001 +119.0495 3.875188 +121.0449 75.464413 +127.0355 100 +129.0448 86.195234 +139.0355 97.863309 +141.0145 14.986701 +141.0261 2.864333 +141.051 23.829655 +146.0403 4.428449 +147.0354 41.645392 +151.0355 92.837794 +166.0463 5.463924 +169.0457 8.910926 +173.0513 6.568958 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +64.0307 0.215388 +65.0386 80.404016 +66.0464 0.467241 +77.0386 0.994314 +79.0542 0.28081 +92.0495 100 +93.0573 35.167519 +94.0651 3.230877 +107.0604 0.501783 +108.0809 0.463583 +120.0807 1.283024 +121.076 0.945835 +121.0887 0.336585 +122.0839 1.247883 +135.0916 0.533262 +136.0996 0.260784 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9187 62.715275 +248.8552 100 +292.845 23.107322 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +134.0972 0.317378 +144.0815 0.268543 +146.0976 100 +148.1129 0.101083 +192.139 0.213041 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +116.0718 100 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +170.1033 0.457928 +212.1505 100 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +70.0651 0.148497 +205.0767 0.1847 +219.093 0.973361 +228.1132 0.236741 +233.1086 8.530792 +256.1447 3.182216 +274.1358 0.710391 +276.151 61.308605 +282.1237 0.139701 +302.1303 79.608312 +320.1409 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +73.0648 1.477779 +111.0263 0.429187 +126.0372 0.472646 +128.0528 0.396839 +129.0369 0.236131 +138.0372 0.591899 +151.0577 0.147412 +152.053 0.143429 +154.0321 0.924523 +156.048 0.127073 +166.0684 0.812546 +168.0841 2.220099 +194.0632 0.400853 +196.0791 2.368468 +198.0947 0.812464 +200.0375 0.183537 +200.1104 1.194519 +212.0739 0.302253 +226.0896 0.838864 +240.0687 100 +272.095 0.767706 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0104 12.233626 +105.0699 6.571404 +118.0648 3.770288 +119.0726 3.943868 +119.0853 2.109224 +120.0806 2.865962 +130.0651 3.139463 +132.0807 29.285677 +133.0886 7.206186 +134.0965 5.329452 +144.0808 4.464339 +146.0964 23.154699 +147.1042 100 +158.096 3.901957 +161.1194 2.659285 +162.1277 66.331198 +163.1116 11.774943 +170.0964 3.469266 +171.104 3.167973 +184.1121 2.196104 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +58.9951 0.543473 +65.0386 0.298917 +73.0648 6.922953 +77.0386 0.699871 +79.0543 1.167205 +82.0652 2.161835 +83.0492 0.985098 +85.0108 0.998845 +91.0543 1.7294 +93.07 1.672286 +94.0651 2.874447 +95.073 5.734159 +97.0107 1.751482 +99.0264 1.829634 +105.0574 0.68246 +105.0699 0.855168 +106.0652 0.435796 +107.0855 0.813263 +108.0808 2.510442 +111.0264 28.794537 +112.0216 0.913003 +112.0342 9.82759 +113.0294 2.41317 +113.042 3.777349 +114.0373 1.237192 +117.0699 1.660153 +118.0651 1.772957 +119.073 6.701789 +120.0808 3.521761 +121.0885 0.677694 +122.0966 1.276876 +123.0259 0.590315 +124.0216 0.75915 +124.0341 2.011665 +124.0754 0.465018 +125.0294 6.35079 +125.042 18.300076 +126.0372 42.783912 +127.0213 3.478945 +127.0451 6.538309 +127.0575 1.098167 +128.0529 8.972725 +132.0807 2.663004 +133.0887 6.333664 +134.0965 37.970996 +135.0263 7.994254 +135.1042 4.881687 +136.022 0.381549 +136.1119 0.669776 +137.0294 2.542359 +137.0421 0.887105 +138.0372 26.995758 +139.0451 2.120424 +139.0576 1.182243 +140.0529 3.55554 +148.0215 0.311259 +148.1121 0.914598 +149.042 7.605166 +150.0372 8.715941 +150.0498 6.509809 +151.0211 0.621283 +151.0451 9.470439 +151.0576 2.931504 +152.0165 24.330798 +152.0529 100 +153.0607 3.304452 +154.0324 0.707903 +154.0687 1.274426 +162.0915 1.526065 +164.0538 0.66446 +165.073 0.31291 +166.0322 8.182019 +166.0685 71.409253 +167.0398 2.232904 +167.0764 10.700606 +168.0478 4.838928 +168.0842 18.463082 +176.1071 4.155709 +194.0634 8.694619 +208.0796 1.37185 +210.0947 4.365043 +290.0599 1.574919 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +68.997 2.746746 +98.9842 0.632395 +111.044 14.838678 +139.039 100 +157.0495 19.997602 +171.0645 0.475429 +190.9928 3.677107 +249.0317 1.017843 +293.0475 10.835926 +329.0242 39.148693 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +125.0836 2.948776 +168.0889 100 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0178 25.399451 +65.0386 1.375018 +67.0542 45.880047 +69.0698 1.48015 +77.0384 1.538402 +79.0542 1.403129 +81.0698 7.089166 +83.0495 1.270518 +91.0542 38.089413 +93.0699 29.346782 +95.0855 100 +109.1012 40.991938 +110.0964 8.420107 +112.1122 4.250974 +117.0697 1.290256 +119.0855 51.782727 +126.1277 5.056086 +136.1121 11.720418 +137.096 48.012867 +154.1228 64.970182 +172.1327 1.474759 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +268.945 10.525963 +280.9452 100 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +67.0543 10.993601 +79.0541 14.001749 +81.0697 7.831516 +91.0542 41.465951 +93.0698 20.715412 +95.0489 8.630819 +95.0854 16.990957 +103.0542 6.835573 +105.0699 54.304389 +107.0491 8.56952 +107.0855 37.088554 +115.0538 8.321911 +117.0696 19.02348 +119.0855 60.355812 +121.0648 100 +128.0619 34.843549 +129.0698 21.814669 +131.0492 7.134838 +131.0852 25.01257 +132.057 18.223144 +133.0643 6.893429 +133.1008 8.873606 +135.0804 20.355192 +141.0697 22.907038 +142.0781 9.071968 +143.0855 37.307578 +144.0571 10.550386 +145.0646 33.356177 +145.1005 7.182707 +146.0729 12.481317 +147.0804 96.831716 +155.0853 11.281502 +157.1019 8.842956 +158.0726 9.918107 +159.0803 42.479458 +161.0958 13.949404 +165.0699 12.135217 +171.0803 44.011943 +178.0779 11.480897 +179.0854 25.487468 +180.0936 6.324859 +181.0647 13.560945 +181.1014 8.580195 +182.0721 13.123928 +183.0805 7.58804 +185.0958 18.149102 +189.0703 5.839285 +190.0779 6.721584 +191.0851 11.893119 +192.0935 14.567564 +193.101 21.080454 +194.1088 12.857379 +195.0805 12.059454 +196.0883 17.944886 +197.0961 22.061589 +202.0772 6.109967 +203.0854 14.855809 +204.093 11.233289 +206.1091 8.639429 +207.0805 20.617953 +207.1162 6.666483 +208.0879 27.507938 +209.0959 29.850746 +210.1036 13.018893 +211.112 9.217296 +219.0806 8.891858 +219.116 8.419371 +221.0958 23.739746 +221.1328 6.576256 +222.1037 38.534944 +223.1117 14.146044 +233.0961 12.206503 +235.1119 12.037069 +237.1263 7.81292 +246.1039 8.727934 +247.1122 7.251927 +248.1189 14.865107 +249.1276 12.485106 +261.1272 12.542617 +263.1426 11.353133 + +# SampleName = Fipronil-desulfinyl +# InChI = InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2 +# InChIKey = JWKXVHLIRTVXLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04480799998418661 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9644 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000000010010000000001010110011001000000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +350.9873 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009724000022970358 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0689 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +55.0543 55.712335 +83.0854 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.0651 1.338248 +59.0491 2.083329 +100.0756 4.784721 +122.0269 2.974946 +123.011 73.686562 +140.0376 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01675599997952304 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2027 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +149.0608 100 +367.2127 17.722721 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +53.0022 0.168491 +60.0557 0.49496 +68.0243 1.487157 +69.0083 7.143071 +85.0509 7.112563 +86.0349 100 +110.0462 0.936921 +111.0301 0.499123 +111.0554 0.370096 +127.0979 0.164387 +128.0567 80.309663 +170.1037 6.337261 +212.1507 0.544404 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0036 100 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 149 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 2.075428 +51.0229 1.903711 +52.0308 0.117977 +53.0022 1.867049 +53.0386 12.830486 +53.9975 0.419589 +55.0179 10.348312 +55.0543 12.170735 +57.0335 0.89642 +63.0229 0.554213 +65.0386 17.553053 +66.0464 0.902128 +67.0542 14.015823 +67.9893 0.197609 +69.0335 1.792208 +69.0699 2.163251 +71.0492 0.451532 +77.0386 14.44786 +78.0464 3.730629 +79.0542 44.829732 +80.0621 0.887802 +81.0335 2.789444 +81.0699 9.182805 +82.0414 0.537322 +83.0491 11.176572 +89.0386 0.9976 +90.0465 0.220265 +91.0543 100 +92.0621 1.447506 +93.07 12.121455 +94.0414 2.438597 +95.0492 41.786177 +95.0855 2.44189 +96.057 0.177649 +97.0649 9.675218 +102.0465 0.916952 +103.0543 15.086519 +104.0621 4.04832 +105.0448 20.525482 +105.0699 38.286949 +106.0415 0.239415 +106.0778 0.584759 +107.0492 9.344159 +107.0856 2.509422 +108.0572 0.717869 +109.0648 3.57888 +115.0543 36.408947 +116.0621 7.220613 +117.0699 13.625024 +118.0418 0.117835 +118.0778 0.503206 +119.0492 1.442393 +119.0604 1.113162 +119.0856 5.713918 +120.057 1.148181 +121.0649 9.537682 +123.0806 0.641031 +126.0465 0.228479 +127.0542 1.809457 +128.0621 31.511751 +129.0699 20.493671 +130.0778 6.267013 +131.0492 3.577414 +131.0856 4.399558 +132.057 2.0473 +133.0649 10.818668 +134.0722 0.344707 +135.0803 0.598944 +139.0543 0.224712 +140.062 0.197789 +141.0699 16.283739 +142.0778 6.066136 +143.0856 3.788207 +144.0571 1.453976 +144.0935 0.547913 +145.0649 4.863436 +145.1014 1.426693 +146.0726 1.900979 +147.0805 16.451202 +148.0883 7.222217 +152.0621 7.336698 +153.07 11.274956 +154.0778 3.218588 +155.0604 4.759571 +155.0856 5.222443 +156.0934 0.990467 +157.0649 1.625015 +157.1013 0.966474 +158.0727 0.733261 +159.0805 1.359082 +160.0881 0.127494 +161.0963 0.539449 +163.1117 0.39226 +165.07 15.785481 +166.0778 3.440503 +167.0856 5.126957 +168.0576 0.173595 +168.0935 1.205435 +169.0647 1.263983 +169.1013 1.452084 +170.1088 0.127676 +171.0808 0.731802 +171.1173 0.117944 +172.0886 0.158142 +173.0963 1.179274 +174.1041 0.758644 +176.0623 0.446003 +177.07 0.747577 +178.0778 7.185481 +179.0856 4.401326 +180.0933 0.850509 +181.0648 1.199856 +181.1012 1.562204 +182.0727 0.380135 +182.109 0.156464 +183.0805 0.752871 +183.1172 0.51779 +185.0964 0.472506 +185.1329 0.182441 +186.1035 0.139609 +187.1119 0.205273 +189.07 1.954127 +190.0778 1.751641 +191.0855 2.744095 +192.0935 0.951755 +193.1013 1.173904 +194.0729 0.406903 +194.109 0.142601 +195.0807 0.789724 +195.1171 0.149349 +196.0888 0.208469 +197.0964 0.414898 +199.112 0.12621 +201.1278 0.191678 +202.0779 1.896574 +203.0856 1.421691 +204.0933 0.115642 +205.1014 0.497154 +207.0812 0.340875 +209.0961 0.186918 +211.1119 0.920151 +212.1198 0.11229 +215.0855 0.865294 +216.0936 0.216111 +217.1011 0.173164 +219.0807 0.177842 +223.1121 0.137737 +225.1274 0.395205 +243.1379 0.394396 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036012000066421024 +# MSLevel = MS2 +# IonizedPrecursorMass = 493.1112 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +55.0293 0.34273 +56.0496 0.121562 +60.0245 0.170925 +65.0386 0.668376 +67.0291 0.530183 +69.0083 2.889901 +69.0447 1.285326 +71.0603 21.398783 +72.0443 0.463675 +78.0463 0.192388 +79.0542 0.200412 +80.0242 0.476016 +81.0321 1.050097 +91.0541 6.327864 +93.0333 0.489485 +93.0699 0.289643 +95.0491 0.313433 +96.0555 100 +98.0348 0.286684 +105.0335 0.23728 +106.0098 0.85963 +106.0413 0.723834 +106.065 0.205516 +108.0055 0.469282 +112.014 0.292112 +114.0661 0.498155 +119.0492 0.257642 +131.0051 0.119715 +134.036 0.419037 +134.0598 0.101879 +138.0772 0.454027 +139.0615 0.225268 +140.0453 0.180654 +149.0596 1.281383 +151.0112 4.645457 +152.0326 0.493002 +153.0636 0.57118 +166.0358 0.964412 +168.0377 0.350298 +176.0628 3.767654 +182.0672 0.638397 +194.0736 0.235289 +238.0909 0.319819 +239.0748 0.267806 +264.0701 5.960649 + +# SampleName = 4-Chlorobenzophenone +# InChI = InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H +# InChIKey = UGVRJVHOJNYEHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03141200002687583 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0415 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000000010000000010000000001100001010100000001111000000000000000000000000000 +50.0151 7.357267 +51.023 4.121644 +53.0022 3.052367 +53.0386 3.511367 +55.0178 0.393364 +55.0542 0.226121 +60.984 0.468813 +61.0072 0.145282 +65.0022 0.503485 +65.0386 1.086465 +73.0071 0.118814 +74.0151 24.45513 +75.0229 100 +76.0307 2.393851 +77.0385 10.950454 +79.0178 0.253155 +80.0256 0.207915 +81.0335 0.389314 +84.9839 11.034434 +86.9996 2.267004 +89.0021 0.203822 +93.0335 0.784861 +94.0414 0.544391 +95.0492 15.157105 +105.0448 8.207956 +110.9996 7.129112 +111.0441 0.474101 +114.9946 0.165825 +121.0396 0.161441 +129.0102 8.1909 +139.0058 16.978944 +140.0028 0.183028 + +# SampleName = N-Desmethyltramadol +# InChI = InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 +# InChIKey = VUMQHLSPUAFKKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000100010001101000100100010001000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +121.0648 1.135769 +189.1275 18.278008 +201.1273 2.061818 +232.1698 18.838445 +250.1803 100 + +# SampleName = Varenicline +# InChI = InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 +# InChIKey = JQSHBVHOMNKWFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1182 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000011000000001000100100010001000001010110001000000100000001110010010000000011000101100101101011010011101000000000000000000000000000 +50.0151 4.976696 +51.023 3.352515 +52.0182 0.282 +52.0308 0.248273 +53.0022 0.659948 +53.0386 2.823189 +61.0072 1.107925 +62.0151 7.058912 +63.0229 26.435513 +64.0182 0.749303 +64.0307 0.958622 +65.0386 22.645191 +66.0464 0.899896 +74.0151 10.312529 +75.0229 11.636395 +76.0181 0.97902 +76.0307 12.471093 +77.0385 6.006938 +78.0338 0.298818 +78.0464 3.225595 +86.0151 2.973037 +87.0229 5.758849 +88.0308 22.107485 +89.0386 51.261864 +90.0339 2.237299 +90.0464 9.939568 +91.0543 10.003685 +92.0257 0.91623 +92.0494 0.147383 +95.0492 8.963387 +98.0151 4.953879 +99.0229 3.088027 +100.0307 4.307414 +101.0386 2.011494 +102.0338 1.801449 +102.0464 9.990472 +103.0417 0.740641 +103.0542 1.903258 +104.0493 0.200209 +105.0448 5.439366 +113.0386 35.14652 +114.0339 5.242048 +114.0464 33.46101 +115.0543 100 +116.0495 4.617824 +117.0333 0.999354 +117.0447 1.175581 +117.0573 0.966396 +118.0413 6.27241 +118.0524 0.583666 +119.0492 1.676439 +120.0445 0.527339 +125.0387 3.257815 +126.0464 77.941144 +127.0416 1.615906 +127.0542 8.642606 +128.0495 4.121331 +128.062 18.600234 +129.0447 6.039145 +130.0401 0.554321 +131.0489 0.246477 +132.057 14.154268 +133.0521 0.191699 +134.0603 0.646099 +135.0555 0.27695 +138.0338 0.610964 +139.0543 24.883731 +140.0495 24.379674 +141.0573 6.053383 +141.07 0.701145 +142.0526 3.140282 +142.0655 0.678903 +143.0604 2.26081 +145.0648 4.571406 +146.0601 1.108509 +151.0418 0.776863 +152.0496 1.071396 +153.0573 2.308179 +154.0651 2.707347 +155.0604 13.702568 +156.068 0.14934 +157.0521 0.598326 +164.0495 1.609211 +165.0574 1.399982 +166.0524 0.755047 +166.0651 1.847167 +167.0604 5.091035 +168.0682 9.307081 +169.0762 1.821599 +170.0599 1.322237 +179.0603 0.760247 +180.0555 0.728034 +180.0684 0.625222 +181.076 3.415521 +185.071 0.236371 +192.0682 4.07872 +193.0761 0.938929 + +# SampleName = Bisdemethoxycurcumin +# InChI = InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ +# InChIKey = PREBVFJICNPEKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 307.093500 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000010000000001000000000000110000000000011100011000100110011110001010110101001111000000000000000000000000000 +115.0586 1.989171 +117.0357 2.435658 +118.9144 0.965216 +119.0507 18.473657 +120.0594 1.606039 +142.7864 0.956561 +143.0506 100 +143.1656 1.651853 +143.2921 2.104457 +143.4302 1.230523 +144.0523 15.278659 +145.0343 16.096392 +146.0313 1.056037 +163.0353 1.242986 +187.0366 69.449605 +187.168 1.281646 +187.2864 1.520757 +187.4573 0.922864 +188.0499 8.25915 + +# SampleName = 9-HOTrE +# InChI = InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 +# InChIKey = RIGGEAZDTKMXSI-QGZVFWFLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.271180000032 +# MSLevel = MS2 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011011000000100000011000010110101100010000000000000000000000000000 +121.04 0.067002 +121.28 0.100503 +125.02 0.134003 +149.2 0.167504 +153.12 0.301508 +163.2 0.067002 +171.116 43.752094 +171.72 1.105528 +172.387 2.110553 +172.8 0.368509 +173.267 0.502513 +174 0.100503 +176.96 0.167504 +177.195 0.80402 +177.52 0.134003 +178.16 0.100503 +183.28 0.100503 +185.147 2.78057 +185.6 0.067002 +187.84 0.067002 +191.2 0.134003 +192.16 0.100503 +193.2 1.20603 +193.44 0.134003 +195.2 0.067002 +197.2 0.569514 +203.28 0.100503 +205.2 0.100503 +209.04 0.067002 +220.169 4.656616 +221.181 14.271357 +221.84 0.134003 +222 0.134003 +222.16 0.201005 +222.64 0.268007 +222.96 0.100503 +223.2 0.134003 +223.52 0.134003 +225.36 0.067002 +231.231 24.020101 +231.68 0.335008 +231.84 0.234506 +232.08 0.167504 +232.64 0.134003 +236.1 13.902848 +236.733 0.167504 +237.04 0.100503 +237.2 0.067002 +237.36 0.134003 +239.12 0.167504 +248.88 0.100503 +249.151 2.345059 +257.205 1.20603 +257.44 0.201005 +265.36 0.167504 +273.36 0.100503 +275.155 100 +275.987 0.167504 +276.24 0.234506 +276.4 0.067002 +291.04 0.268007 +293.142 48.944724 + +# SampleName = LTC4 +# InChI = InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 +# InChIKey = GWNVDXQDILPJIG-OJJQZRKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2749160000285 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000101101001000101110010001100010001011101111110011001011011000101110100011100111111111110010000000000000000000000000000 +495.2 0.432776 +495.44 0.17311 +606.25 0.692441 +606.48 1.038661 +624.265 100 + +# SampleName = 7-HDoHE +# InChI = InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ +# InChIKey = OZXAIGIRPOOJTI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711160000267 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001000000001000010001000101000100001001011011000000100000011000010110101100010000000000000000000000000000 +97.12 0.079051 +113.04 0.079051 +135.04 0.052701 +141.1 1.212121 +143.12 0.052701 +143.28 0.079051 +147.2 0.052701 +161.12 0.052701 +163.147 0.474308 +163.36 0.079051 +173.12 0.105402 +175.24 0.079051 +177.36 0.079051 +189.2 1.818182 +195.12 0.131752 +200.24 0.052701 +200.8 0.052701 +201.223 4.400527 +202.16 0.079051 +203.2 0.131752 +203.36 0.052701 +219.12 0.052701 +227.182 1.264822 +227.92 0.052701 +229.2 0.105402 +230.4 0.131752 +245.224 0.764163 +265.36 0.105402 +269.36 0.052701 +281.238 66.613966 +282 0.922266 +282.24 0.316206 +282.664 0.658762 +283.28 0.052701 +299.238 3.583663 +325.189 11.778656 +326.08 0.105402 +343.126 100 +343.92 0.052701 + +# SampleName = LTC4 +# InChI = InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 +# InChIKey = GWNVDXQDILPJIG-OJJQZRKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2749160000285 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000101101001000101110010001100010001011101111110011001011011000101110100011100111111111110010000000000000000000000000000 +179 10.91954 +210.08 4.022989 +235.92 1.149425 +254 15.517241 +254.24 2.298851 +271.92 8.045977 +272.08 9.195402 +477.2 2.873563 +495.28 4.022989 +508.27 10.344828 +547.2 1.724138 +588.08 1.149425 +588.4 2.873563 +606.295 20.114943 +606.56 2.873563 +624.274 100 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5220400000212067 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.03994 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.0246 2.016752 +65.0044 6.348871 +83.0138 5.522214 +105.0345 2.931537 +107.0139 14.508376 +121.0287 4.631464 +132.0204 6.09614 +133.0282 100 +143.0498 1.556446 +145.0287 1.498908 +147.0435 1.29716 +149.0236 5.216315 +151.0021 9.337218 +171.0441 1.841952 +174.03 1.099782 +175.0391 7.230153 +198.0315 1.774945 +199.0384 3.898034 +201.0176 2.771304 +215.0341 1.353241 +217.0483 1.27968 +285.0399 2.17917 + +# SampleName = Gossypin +# InChI = InChI=1/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 +# InChIKey = SJRXVLUZMMDCNG-KKPQBLLMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5232999999975618 +# MSLevel = MS2 +# IonizedPrecursorMass = 481.09819 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +99.5107 5.097755 +169.0117 8.580739 +245.0427 5.453295 +319.0454 100 +481.0982 34.207096 + +# SampleName = P-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = FJKROLUGYXJWQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5199480000328549 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.03949 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +95.0503 100 +121.0293 92.461861 +139.0395 51.032007 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515744000011864 +# MSLevel = MS2 +# IonizedPrecursorMass = 157.07654 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +74.9419 22.577675 +90.0486 7.89298 +99.5129 7.504028 +115.9686 40.724971 +117.0606 66.087457 +130.0683 100 +131.0708 6.720368 +155.0655 11.437284 +156.0687 44.499425 +157.078 25.627158 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -205.45691800009536 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +105.1 100 +149 13.636364 +233.8 18.181818 +265 13.636364 +272.3 31.818182 +321.1 9.090909 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +35.2 0.160462 +59.1 5.712452 +60.3 0.802311 +79.1 0.224647 +85.3 2.310655 +92.2 1.957638 +93.2 0.834403 +95.2 0.12837 +97.2 0.738126 +107.4 12.612323 +128 0.160462 +130 2.021823 +134 100 +190.3 0.256739 +205.2 1.700899 +206.4 12.291399 + +# SampleName = N-Acetylaspartate +# InChI = InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +# InChIKey = OTCCIMWXFLJLIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.79638800001817 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010100000010001011100001010001001000011000100110000010000000111111110010000000000000000000000000000 +40 0.751073 +40.9 2.467811 +42 66.523605 +58.3 100 +59.2 9.120172 +70.1 1.072961 +71 4.828326 +71.3 1.93133 +88.4 32.725322 + +# SampleName = Azelaate +# InChI = InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) +# InChIKey = BDJRBEYXGGNYIS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.58299200001375 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +57.5 0.168936 +69 0.099983 +71.4 0.027581 +78.7 0.020686 +81.1 0.020686 +83.1 0.155146 +85.9 0.027581 +86.1 0.048268 +88.8 0.031029 +95.3 0.051715 +97.2 5.630064 +107.5 0.013791 +108.9 0.017238 +111.1 0.599897 +123 2.372005 +125.1 100 +127.1 0.04482 +129 0.027581 +140.9 0.010343 +143 2.075504 +151.2 0.024134 +169.1 10.818824 +187.3 41.248061 + +# SampleName = 2,4-Dichlorobenzoate +# InChI = InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) +# InChIKey = ATCRIUVQKHMXSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.44127199999093 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35.2 100 +44.7 14.285714 +59 52.380952 + +# SampleName = Allocryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = HYBRYAPKQCZIAE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.89883599996347 +# MSLevel = MS2 +# IonizedPrecursorMass = 370 +# NumPeaks = 133 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001001101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +44 0.114778 +49.8 0.057389 +63.3 0.035868 +68.3 0.186514 +74 0.050215 +75.7 0.057389 +80.8 0.050215 +81.9 0.093257 +83.3 0.136298 +89.3 0.021521 +97.5 0.043042 +100.3 1.276901 +105.2 0.494978 +117.4 0.021521 +118.8 0.164993 +121 0.222382 +122.2 0.229555 +131.8 0.050215 +133.1 1.040172 +135 0.8967 +136 0.17934 +136.2 0.086083 +138 0.093257 +139.9 0.028694 +143 0.064562 +146.3 0.035868 +149.3 3.12769 +150.1 0.322812 +151.1 1.578192 +152.9 0.746055 +154.6 0.035868 +159.2 0.150646 +160.4 0.107604 +161 0.322812 +162.4 0.294118 +163 0.121951 +163.4 0.121951 +165.2 4.368723 +166.2 0.846485 +173.4 0.057389 +174.3 0.057389 +175.1 0.243902 +176.3 0.401722 +177.2 0.588235 +178.2 1.492109 +179.2 0.466284 +181.2 8.938307 +185.5 0.035868 +187.2 0.394548 +188.2 39.411765 +189.3 12.173601 +190.2 4.196557 +191.4 2.503587 +192.3 1.857963 +193.5 0.839311 +194.8 0.043042 +200.3 0.10043 +202.2 0.107604 +204.5 1.800574 +206.2 13.66571 +209 0.064562 +210.2 0.050215 +215.4 0.050215 +217.2 0.050215 +219.4 0.043042 +222.5 0.365854 +231 0.021521 +232.2 0.344333 +233.3 0.028694 +237.4 0.050215 +238 0.193687 +241.2 0.982783 +242.3 0.129125 +247.1 0.057389 +250.4 0.200861 +250.6 0.093257 +251.6 0.057389 +252.5 0.107604 +253.2 0.17934 +254.2 0.17934 +255 0.057389 +260.2 0.480631 +261.4 0.136298 +261.6 0.035868 +263.3 0.344333 +266 0.093257 +268.1 0.064562 +269.6 1.07604 +274.4 0.093257 +275.4 0.107604 +276.5 0.272597 +276.9 0.114778 +278.6 0.351506 +279.4 0.25825 +280.6 0.193687 +281.3 1.298422 +283.5 0.79627 +285.4 0.172166 +289.5 0.236729 +290.3 8.414634 +291.4 1.43472 +292.3 0.430416 +293.3 0.243902 +294.4 0.817791 +295.5 0.136298 +296.1 0.07891 +297.5 0.17934 +299.5 0.602582 +304.7 0.050215 +305.4 0.07891 +306.6 1.879484 +307.6 0.394548 +308.3 0.523673 +309.7 1.492109 +311.4 1.520803 +318.3 0.093257 +320.5 0.344333 +321.4 3.12769 +322.5 1.33429 +323.5 0.832138 +324.7 0.093257 +327.3 0.652798 +334.3 0.028694 +335.3 0.071736 +336.5 1.104735 +337.4 2.496413 +339.2 2.417504 +340.7 0.430416 +341.5 0.107604 +350.2 0.961263 +352.6 18.658537 +355.4 0.07891 +370.5 100 + +# SampleName = Phosphocreatine +# InChI = InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) +# InChIKey = DRBBFCLWYRJSJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.083049999978584 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000010000000000000001000000011000000110001001110100101010100000100101010011101000111000101110100010100101111111110010000000000000000000000000000 +39.1 0.864553 +43.2 0.67243 +43.9 1.536984 +45.1 1.633045 +55.1 0.576369 +57.3 0.864553 +60.9 0.67243 +67.2 1.440922 +67.4 0.288184 +69 11.623439 +71 1.152738 +72.8 0.384246 +74.1 2.977906 +79.1 2.59366 +80.8 15.946206 +83.2 4.322767 +85 1.056676 +85.8 0.576369 +89.5 2.59366 +89.9 4.51489 +90.8 2.113353 +93.1 6.532181 +95.2 10.470701 +97 1.440922 +99.1 3.362152 +104.9 1.536984 +106.1 0.67243 +107 5.571566 +108.1 2.017291 +109.2 4.899135 +109.9 18.15562 +111.1 1.056676 +114.2 11.7195 +114.8 0.288184 +120.1 1.152738 +121 8.165226 +122.2 2.401537 +123 2.881844 +124.1 4.130644 +132.6 0.67243 +135.1 5.571566 +135.9 3.938521 +138.3 63.592699 +149.5 0.864553 +151.2 3.746398 +156.6 0.384246 +163.2 14.121037 +177.2 1.152738 +180 4.034582 +195.2 100 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.5 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +44.4 11.111111 +57.2 11.111111 +69.3 19.444444 +69.8 38.888889 +71.2 27.777778 +73.7 52.777778 +81 19.444444 +85.1 47.222222 +86 91.666667 +92 36.111111 +94.4 22.222222 +95.2 19.444444 +97.2 11.111111 +97.8 27.777778 +100.2 25 +106.8 52.777778 +107.8 11.111111 +109.2 22.222222 +110 19.444444 +122 13.888889 +123.1 13.888889 +144.1 13.888889 +162.9 8.333333 +204.1 100 +221.3 61.111111 +246.5 61.111111 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +55 1.602564 +64.9 42.948718 +69.4 0.480769 +77.3 1.602564 +78 3.044872 +79 5.128205 +80 4.967949 +80.4 1.762821 +90.1 57.852564 +91 3.205128 +91.9 59.134615 +103.3 1.282051 +105.2 100 +106.2 7.211538 +107.1 1.602564 +107.9 1.923077 +116.9 23.076923 +118.1 2.724359 +130.9 0.961538 +132.1 79.967949 +132.9 5.288462 +135.3 0.801282 +141 0.801282 +142.1 1.442308 +159.7 8.653846 +160.3 46.314103 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600280000270686 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09200 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +51.0235 2.31013 +65.0384 7.14884 +77.0388 100 +78.046 2.2305 +91.0546 37.33156 +93.0702 4.67436 +94.0417 4.76419 +95.0496 33.51368 +102.0476 3.67599 +103.0548 28.77705 +118.0655 1.84463 +121.0644 2.79808 + +# SampleName = Boldenone_Undecylenate +# InChI = InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1 +# InChIKey = AHMMSNQYOPMLSX-KEZAGTACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687320000651198 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.33699 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100001001111001000100000010111011010110101100111000000000000000000000000000 +67.053 14.22204 +69.0688 1.25315 +79.0537 1.39529 +81.0697 12.19512 +83.0849 3.73507 +85.0646 4.14045 +93.0692 7.94786 +95.0845 1.69638 +99.0801 2.24895 +107.0853 8.17998 +109.1004 2.11943 +121.0643 37.16569 +121.1057 3.92431 +123.1163 1.37931 +133.0646 2.67788 +135.1157 100 +147.0816 13.90244 +147.1177 5.75442 +149.1316 48.66274 +159.0795 3.71405 +161.0884 1.44239 +161.1305 7.91758 +167.142 6.56939 +173.0953 18.36838 +179.1421 1.15307 +187.1102 6.26325 +213.1255 1.62742 +269.1869 65.12195 +287.1982 15.07149 +435.3244 1.3995 +453.3322 13.67536 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 19.11675200000218 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.2 +# NumPeaks = 249 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +39 0.011759 +40.15 0.023518 +41.037499 0.094073 +43.094103 4.785983 +44.041379 0.341016 +44.875001 0.14111 +45.799999 0.023518 +46.099999 0.094073 +47.200001 0.011759 +50.799999 0.023518 +51.099998 0.011759 +51.799999 0.011759 +52.700001 0.011759 +53.05 0.047037 +53.5 0.011759 +54.099998 0.011759 +54.299999 0.011759 +54.922223 0.105833 +55.200001 0.070555 +55.400002 0.023518 +55.699999 0.035278 +56.099998 0.023518 +56.400002 0.035278 +57.133333 0.14111 +57.700001 0.023518 +58.200001 0.023518 +60.093137 5.997178 +61.799999 0.011759 +62.400002 0.011759 +63.200001 0.011759 +63.700001 0.023518 +63.900002 0.011759 +64.099998 0.058796 +65.125 2.728128 +65.812503 0.094073 +67.099724 8.5254 +68.08607 2.363594 +69.066666 0.070555 +69.599998 0.082314 +70.025 0.094073 +71.071739 1.081844 +71.800003 0.011759 +72.049999 0.023518 +72.900002 0.011759 +73.699997 0.011759 +74.099998 0.035278 +74.599998 0.011759 +75.266668 0.070555 +77.072713 7.455315 +79.441668 0.14111 +80.047873 1.105362 +80.800003 0.094073 +81.137498 0.188147 +82.21194 1.575729 +83.065534 2.422389 +83.933334 0.070555 +84.300003 0.011759 +84.699997 0.011759 +85.199997 0.011759 +85.900002 0.047037 +86.400002 0.047037 +87.175 0.188147 +89.199997 0.011759 +89.800003 0.011759 +90.300003 0.094073 +90.716665 0.14111 +92.079036 11.21825 +94.061453 100 +96.039999 0.117592 +96.5 0.035278 +96.950001 0.047037 +98.049999 0.023518 +98.950001 0.023518 +99.599998 0.011759 +100.099998 0.011759 +100.400002 0.011759 +100.900002 0.011759 +101.699997 0.011759 +102.099998 0.011759 +102.950001 0.023518 +103.350002 0.023518 +103.800003 0.023518 +104.300003 0.035278 +104.771429 0.082314 +105.275001 0.188147 +106.091999 0.293979 +106.941668 0.14111 +107.336365 0.129351 +109.068258 8.372531 +110.044378 5.856068 +111.023793 3.41016 +111.992308 0.305738 +112.900002 0.011759 +114.099998 0.011759 +114.900002 0.035278 +115.199997 0.011759 +116.099998 0.011759 +116.300003 0.011759 +116.599998 0.011759 +116.800003 0.035278 +120.020875 65.569144 +121.699997 0.011759 +122 0.011759 +122.25 0.023518 +123 0.011759 +123.300001 0.035278 +123.800001 0.035278 +124.099998 0.035278 +124.5 0.035278 +124.800003 0.035278 +125.333333 0.070555 +126.043478 0.270461 +126.400002 0.035278 +128.000003 0.035278 +128.300003 0.023518 +129.199997 0.011759 +130.449997 0.023518 +130.75 0.023518 +131 0.011759 +131.349998 0.023518 +131.600006 0.011759 +131.800003 0.035278 +132.100006 0.023518 +132.399994 0.023518 +133.082431 0.870179 +134.112902 2.187206 +138.039861 64.4873 +139.699997 0.011759 +139.899994 0.011759 +140.899994 0.011759 +143.800003 0.023518 +144.300003 0.023518 +144.699997 0.011759 +145.100001 0.035278 +146 0.011759 +147.699997 0.023518 +148.199997 0.035278 +149.199997 0.023518 +149.899994 0.011759 +150.100006 0.011759 +150.868747 0.188147 +151.143752 0.188147 +151.699997 0.011759 +151.899994 0.058796 +152.100006 0.047037 +152.525002 0.047037 +152.800003 0.011759 +153 0.011759 +153.25 0.023518 +153.5 0.023518 +153.977776 0.105833 +154.399994 0.035278 +156.039674 2.163688 +156.899994 0.023518 +158.199997 0.011759 +158.600006 0.011759 +159 0.011759 +159.699997 0.011759 +160.100006 0.011759 +162.117223 4.233302 +162.800003 0.011759 +163 0.011759 +165.100006 0.023518 +165.300003 0.011759 +167 0.011759 +167.800003 0.011759 +168.100006 0.023518 +169.050003 0.023518 +169.449997 0.023518 +170.399994 0.011759 +170.699997 0.011759 +170.899994 0.011759 +171.100006 0.023518 +171.5 0.011759 +172.199997 0.011759 +172.899994 0.011759 +173.300003 0.011759 +175.100006 0.011759 +176.800003 0.023518 +177.150002 0.023518 +177.600001 0.035278 +179.066667 0.28222 +180.056945 1.693321 +181.200002 0.035278 +181.899994 0.023518 +182.100006 0.011759 +182.449997 0.023518 +183.800003 0.011759 +184.100006 0.011759 +185.800003 0.011759 +187.100006 0.011759 +187.399994 0.011759 +188.100006 0.011759 +189.199997 0.011759 +190.399994 0.011759 +191.25 0.023518 +192.5 0.011759 +192.800003 0.011759 +193.800003 0.011759 +195.100006 0.011759 +195.699997 0.011759 +196.399994 0.011759 +198.138889 2.116651 +200.800003 0.035278 +201.100006 0.011759 +201.800003 0.011759 +202.5 0.011759 +207 0.023518 +208.699997 0.011759 +209.899994 0.011759 +212.199997 0.011759 +214.100006 0.011759 +215 0.070555 +216.300003 0.011759 +219.800003 0.011759 +223 0.011759 +225.150002 0.023518 +225.399994 0.011759 +225.899994 0.023518 +226.299995 0.047037 +227.100006 0.011759 +228.399994 0.023518 +229.100006 0.035278 +229.399994 0.011759 +229.899994 0.011759 +232.100006 0.094073 +238.199997 0.011759 +238.5 0.011759 +238.800003 0.011759 +239.100006 0.023518 +239.5 0.011759 +240.199997 0.011759 +241.199997 0.011759 +241.449997 0.023518 +241.899994 0.011759 +252 0.011759 +252.899994 0.011759 +253.100006 0.011759 +253.399994 0.011759 +255.100001 0.035278 +257 0.035278 +257.399994 0.011759 +268.100006 0.011759 +268.299988 0.011759 +269.399994 0.011759 +270.449997 0.023518 +284.899994 0.011759 +285.200002 0.035278 +285.5 0.023518 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +39.2 4.835165 +40.9 18.021978 +43.9 1.098901 +58.1 10.989011 +68 100 +86 5.714286 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 19.11675200000218 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.2 +# NumPeaks = 217 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +41.200001 0.026375 +41.599998 0.013187 +42 0.013187 +42.35 0.05275 +42.75 0.079124 +43.064705 0.224186 +43.900002 0.039562 +44.200001 0.013187 +45 0.013187 +45.200001 0.013187 +54.950001 0.026375 +55.5 0.013187 +57 0.013187 +58.599998 0.013187 +59 0.013187 +59.200001 0.026375 +60.069105 1.622049 +65.149998 0.026375 +65.400002 0.026375 +67.180002 0.131874 +68.049999 0.079124 +68.400002 0.026375 +69 0.039562 +70.300003 0.013187 +70.583332 0.079124 +71.157143 0.738494 +71.900002 0.013187 +72.400002 0.013187 +76.049999 0.026375 +76.300003 0.013187 +77.066668 0.079124 +77.699997 0.013187 +78.900002 0.013187 +79.25 0.026375 +79.900002 0.013187 +80.199997 0.013187 +80.400002 0.013187 +80.850002 0.026375 +81.25 0.026375 +81.900002 0.013187 +82.300001 0.039562 +82.699997 0.039562 +83 0.039562 +83.350002 0.026375 +84.5 0.013187 +85 0.026375 +85.5 0.05275 +85.936365 0.290123 +86.890911 0.290123 +87.649998 0.026375 +89.5 0.013187 +89.900002 0.013187 +90.400002 0.013187 +91.5 0.026375 +92.133334 0.316497 +94.055461 15.455624 +96.149998 0.026375 +96.5 0.013187 +97.174997 0.05275 +98.199997 0.013187 +98.5 0.013187 +99.300003 0.013187 +104.199997 0.013187 +104.400002 0.013187 +104.950001 0.079124 +105.300003 0.013187 +105.9875 0.210998 +106.400002 0.05275 +106.599998 0.013187 +106.800003 0.013187 +107.199997 0.039562 +107.599998 0.013187 +108 0.039562 +109.093104 0.382434 +110.068421 0.751681 +111.04386 1.503363 +111.941668 0.316497 +112.5 0.026375 +112.900002 0.013187 +114 0.013187 +115.900002 0.013187 +117.699997 0.039562 +117.900002 0.039562 +118.283335 0.079124 +119.996239 11.921403 +120.959614 0.685744 +122.800003 0.013187 +123.400002 0.013187 +125.099998 0.026375 +125.599998 0.013187 +126 0.013187 +126.199997 0.013187 +127.099998 0.013187 +127.300003 0.013187 +127.900002 0.013187 +130.800003 0.013187 +131.800003 0.013187 +132.300003 0.013187 +133 0.079124 +133.266668 0.079124 +133.5 0.039562 +134 0.065937 +134.699997 0.039562 +135 0.118687 +135.300003 0.065937 +138.029091 100 +140.800003 0.013187 +141 0.026375 +141.300003 0.013187 +143.199997 0.013187 +146.699997 0.013187 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0.013187 +282.5 0.013187 +283.100006 0.013187 +284 0.05275 +285.250578 20.519583 +286.200012 0.013187 + +# SampleName = Ismelin +# InChI = InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) +# InChIKey = ACGDKVXYNVEAGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -191.7227039999716 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100101110001100000000110010100001100000110110000011010000011000100001101101011010010001000000000000000000000000000 +40.8 0.550747 +44.2 10.149489 +55.2 30.291109 +56 4.40598 +56.9 1.416208 +58.1 9.756098 +58.8 0.314713 +61.4 0.393391 +67 1.494886 +69.2 9.677419 +69.7 1.33753 +71.4 0.393391 +72.1 56.726987 +74.2 1.022817 +78.3 1.101495 +79.9 3.06845 +80.3 1.180173 +82.9 1.966955 +84.2 0.86546 +86.2 100 +95.1 2.045633 +95.7 2.045633 +97 1.809599 +98.2 4.248623 +98.8 8.654603 +102.9 0.708104 +112.4 0.550747 +114.5 0.550747 +117.1 0.629426 +123.1 3.06845 +126 1.022817 +140.2 42.171518 +144.5 1.022817 +154.5 0.472069 +157.1 0.472069 +170.9 2.753737 +199.3 4.248623 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.88481199998762 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +42.2 100 +59.1 12.276215 +65.2 2.813299 +66.2 11.764706 +81.1 6.138107 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -177.6242039999829 +# MSLevel = MS2 +# IonizedPrecursorMass = 456 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +92.6 0.656455 +141 1.094092 +169.1 1.531729 +172.2 2.625821 +180.1 1.531729 +187.9 1.969365 +189 3.938731 +208.7 1.094092 +226.9 2.844639 +228 2.844639 +228.3 4.814004 +246.3 1.094092 +264.8 0.656455 +283 1.531729 +286.4 7.877462 +288.9 3.282276 +292 1.094092 +325.6 3.938731 +336.3 1.31291 +368.3 1.750547 +371 10.503282 +374.1 0.875274 +394.3 2.407002 +396 8.752735 +411.2 0.656455 +413.7 27.133479 +438.9 2.407002 +439.4 14.004376 +456.5 100 + +# SampleName = Phosphatidylethanolamine 18:0-20:2 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- +# InChIKey = BDTZWAMVDWXHLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.21 45.148498 +284.22 4.17651 +289.16 0.523118 +307.13 100 +308.12 10.352683 +309.62 0.497806 +416.95 0.497806 +461.94 0.548431 +480.21 7.500844 +481.05 2.683091 +485.91 0.548431 +503.81 2.843402 +688.42 0.548431 +694.25 1.889976 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +65.0385 0.166753 +92.0494 1.529881 +118.0527 0.105096 +119.0602 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +79.0426 1.170911 +80.0131 1.612321 +92.0495 100 +123.0353 2.659251 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +106.0649 0.804073 +107.0726 100 +117.0317 0.523937 +122.096 17.579584 + +# SampleName = Phosphatidylethanolamine 20:0-20:3 +# InChI = InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,28,32,34,43H,3-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-20-,28-26-,34-32- +# InChIKey = FJLSFWWSNVGVIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.820722000114074 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.59 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.29 2.265769 +305.07 100 +306.14 3.949786 +311.04 32.669933 +312.17 8.144519 +342.29 3.980404 +490.44 4.86834 +508.13 16.044091 +616.13 5.633803 +620.15 2.173913 +631.47 3.643601 +632.51 2.265769 + +# SampleName = Phosphatidylethanolamine 14:0-22:6 +# InChI = InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28- +# InChIKey = XQLJDXRKMXWECX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.3711700000367273 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.48 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.15 39.794608 +257.07 20.539153 +283.11 89.088575 +327.15 100 +328.05 61.232349 +424.29 44.030809 +480.84 15.661104 +553.49 8.85751 +635.58 39.537869 +636.52 23.363286 +652.41 46.598203 +691.07 8.472401 + +# SampleName = Thebaine +# InChI = InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 +# InChIKey = FQXXSQDCDRQNQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795319999841 +# MSLevel = MS2 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001001100000010110000001001011110001000001110110101110001111000000011001011111111011011111111111000000000000000000000000000 +30 0.15396 +32 0.13171 +43 0.12253 +44 0.82522 +56 0.18268 +57 0.13499 +58 100 +177 0.16466 +178 0.13137 +193 0.16578 +195 0.34596 +203 0.15935 +205 0.12809 +206 0.14367 +207 0.17452 +209 0.19863 +213 0.23718 +217 0.22594 +218 1.85443 +219 0.30021 +220 0.17193 +221 6.65213 +222 0.37584 +223 4.77561 +224 0.40135 +225 0.1589 +227 0.20344 +231 0.15495 +232 0.27083 +234 0.97246 +235 0.18457 +236 0.14367 +237 3.73068 +238 0.2726 +239 0.221 +240 0.26032 +241 0.1379 +248 0.21709 +249 21.82481 +250 2.23117 +251 4.83704 +252 0.71853 +253 0.78413 +254 0.78277 +255 7.09544 +256 0.41734 +263 0.20096 +265 0.38962 +266 24.97373 +267 0.62128 +269 1.8022 +280 2.26329 +281 18.61207 +282 1.33331 +283 0.43985 +297 0.43889 +312 63.36827 +313 1.77901 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799719999921 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +103.052 0.6006 +119.046 0.4004 +120.055 0.1001 +121.064 100 +122.067 8.70871 + +# SampleName = Cinnamoylcholine +# InChI = InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+ +# InChIKey = JSIOTGHMQGLKET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010100000000110000001010001100000000101100110100011001000001000001001001001111001111111111111000000000000000000000000000 +131.05 20.08986 +175.076 100 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2717560000228 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +107 0.10432 +115 0.3096 +116 0.13744 +117 0.90646 +119 1.37222 +141 4.21615 +143 37.69117 +145 2.12337 +155 0.25051 +156 0.30796 +157 7.73443 +159 11.8809 +161 0.29405 +165 0.49163 +167 0.67332 +168 0.69192 +170 0.30954 +180 0.13117 +181 3.70101 +182 5.75946 +183 17.50303 +184 0.88108 +185 76.9402 +197 0.1065 +199 0.4944 +209 0.99997 +211 0.17423 +212 1.97561 +225 2.91848 +226 0.3221 +227 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.02549 4.104405 +116.051292 24.896177 +142.067047 6.614837 +159.093765 12.756568 +203.083542 100 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +135.971039 6.782045 +168.950897 2.92435 +172.080322 5.248453 +192.033188 7.607877 +220.064682 24.209366 +221.065369 2.878611 +227.024292 2.292021 +236.07811 6.793263 +252.037186 24.901431 +259.012848 21.252557 +274.989624 17.543095 +285.028076 3.826136 +299.035645 3.453879 +372.040527 1.900705 +414.089508 100 +415.09256 13.055294 +463.064056 53.36789 +464.066498 7.129521 +478.087158 20.678727 +479.092041 2.815621 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 333.57 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +136.035339 6.138902 +178.071075 0.174923 +232.107117 0.197455 +301.172546 0.95678 +302.148865 2.093394 +312.180664 0.152108 +316.225616 0.420376 +319.121033 2.180109 +320.21228 0.717339 +321.332001 0.052018 +325.101807 100 +326.924652 0.079536 +328.091736 0.052326 +348.100616 4.02635 +354.085968 0.223542 +372.199066 0.747245 +398.200714 0.448565 +400.129486 0.966063 +415.504242 0.052269 +416.202972 0.133945 +468.085419 0.103365 +496.167145 2.972718 +514.05603 4.201757 +515.198181 0.065184 +531.07196 0.173736 +531.971008 0.101562 +542.219543 0.05691 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 303.11 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +135.063477 0.154809 +152.067688 100 +152.823975 0.072841 + +# SampleName = alpha-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1 +# InChIKey = VOXZDWNPVJITMN-AWDGRILASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 220 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +37.700001 0.004697 +38.200001 0.009394 +39.137499 0.150305 +40.099998 0.042273 +41.090356 3.165806 +42.112499 0.075153 +43.070632 2.527008 +43.900002 0.004697 +44.400002 0.004697 +45.049999 0.009394 +46.599998 0.004697 +49.099998 0.004697 +49.900002 0.004697 +50.200001 0.009394 +50.5 0.014091 +51.163636 0.103335 +53.068815 2.259277 +55.063438 19.835604 +56 0.032879 +56.855556 0.084547 +57.266666 0.056364 +57.900002 0.004697 +59 0.009394 +59.200001 0.004697 +60.5 0.004697 +60.950001 0.009394 +61.400002 0.009394 +61.599998 0.004697 +61.900002 0.004697 +62.099998 0.004697 +62.400002 0.023485 +62.960869 0.108032 +65.100967 6.801315 +67.097411 47.886332 +69.110364 2.447158 +70 0.014091 +71.099998 0.004697 +71.400002 0.004697 +71.800003 0.004697 +72.800003 0.004697 +73 0.004697 +73.400002 0.004697 +74.300003 0.014091 +74.935295 0.07985 +77.051995 22.132457 +79.033553 34.26961 +81.083208 17.454204 +83.099998 0.051667 +84.199997 0.004697 +85.350002 0.009394 +85.800003 0.009394 +86.099998 0.004697 +86.5 0.018788 +87 0.018788 +87.5 0.023485 +88.049999 0.093941 +91.048697 61.615782 +93.10749 5.519023 +94.090239 4.52325 +95.058639 9.107562 +96.400002 0.009394 +97.199997 0.009394 +97.85 0.018788 +98.75 0.009394 +99.199997 0.009394 +99.599998 0.004697 +100.124998 0.018788 +101.271876 0.150305 +103.061381 18.778769 +105.019021 64.255519 +107.013016 28.581494 +109.104839 1.164866 +109.699997 0.023485 +110 0.009394 +110.800003 0.014091 +112.337501 0.075153 +115.04196 85.410991 +116.098715 37.289807 +119.096644 1.399718 +120.143751 0.150305 +121.044444 1.352748 +121.850002 0.009394 +122.599998 0.009394 +123 0.009394 +123.25 0.018788 +124.099998 0.009394 +127.05791 11.103805 +129.06137 10.493189 +131.08941 34.68295 +133.068468 27.303899 +133.800003 0.065759 +134.339999 0.04697 +134.800003 0.023485 +135.037502 0.037576 +135.5 0.004697 +136.600006 0.004697 +136.899994 0.014091 +137.17143 0.032879 +137.575005 0.018788 +141.101245 32.451855 +144.033706 100 +147.085791 0.859558 +148 0.004697 +148.5 0.004697 +148.849998 0.009394 +149.199997 0.004697 +149.399994 0.004697 +149.600006 0.009394 +149.800003 0.009394 +150.82857 0.065759 +151.2 0.061062 +151.9547 0.549554 +153.088095 0.394551 +154.037775 0.211367 +155.069434 1.244716 +157.096863 6.289338 +159.082682 20.450916 +160.153335 0.070456 +161.036366 0.103335 +161.600006 0.004697 +162.800003 0.004697 +163.100006 0.009394 +163.650002 0.009394 +164 0.009394 +165.058107 0.695162 +166.086208 0.272428 +167 0.07985 +169.030623 1.963363 +171.023811 0.394551 +171.800003 0.014091 +172.299998 0.042273 +173.233335 0.056364 +174.899994 0.004697 +175.650002 0.009394 +175.899994 0.009394 +176.100006 0.004697 +176.300003 0.009394 +176.5 0.004697 +177.025002 0.018788 +178.33333 0.084547 +179.017778 0.211367 +180.084617 0.061062 +180.439996 0.04697 +180.914286 0.197276 +181.353844 0.122123 +181.835 0.093941 +182.222581 0.145608 +182.842855 0.263034 +183.276467 0.239549 +184.068423 0.178488 +184.962498 0.075153 +185.199997 0.04697 +186.25 0.009394 +186.5 0.014091 +187.5 0.004697 +188.600006 0.004697 +188.800003 0.004697 +189.050003 0.009394 +190 0.004697 +190.600006 0.004697 +190.899994 0.004697 +191.449997 0.009394 +191.949997 0.009394 +192.899994 0.014091 +193.550003 0.009394 +194.139999 0.023485 +194.5 0.014091 +195.100006 0.037576 +195.399994 0.037576 +195.862497 0.037576 +196.222226 0.042273 +196.5 0.009394 +197.300003 0.042273 +197.800003 0.014091 +198.241666 0.056364 +198.5 0.014091 +198.800003 0.023485 +199.041669 0.056364 +199.399994 0.018788 +199.800003 0.004697 +200 0.004697 +200.25 0.009394 +202.899994 0.004697 +203.600006 0.004697 +205 0.014091 +205.600006 0.004697 +206.899994 0.009394 +207.399994 0.009394 +208.100001 0.014091 +208.399994 0.004697 +209.300003 0.014091 +209.899994 0.018788 +210.100006 0.009394 +210.300003 0.004697 +210.600006 0.004697 +210.800003 0.014091 +211 0.009394 +211.300003 0.014091 +211.5 0.014091 +211.800003 0.014091 +212 0.009394 +212.550003 0.018788 +213.25 0.009394 +222.800003 0.009394 +223.899994 0.004697 +224.399994 0.004697 +224.699997 0.009394 +225.174999 0.018788 +226.071426 0.065759 +226.899994 0.004697 +238.199997 0.004697 +238.600006 0.004697 +239.199997 0.004697 +239.5 0.004697 +240 0.004697 +247.199997 0.004697 +252.100006 0.009394 +253.399994 0.004697 +254.25 0.009394 +255.600006 0.004697 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0471 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 16.933438 +66.0463 53.172553 +78.0338 7.763754 +92.0494 54.630662 +93.0572 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +67.0416 0.260261 +78.0338 55.381799 +83.0237 0.104053 +95.0603 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0386 0.287362 +66.0465 1.667095 +80.0497 0.186281 +91.0544 0.651041 +92.0497 0.706428 +93.0574 100 +106.0654 0.566155 +107.073 0.151209 +108.0809 2.667987 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0446 100 + +# SampleName = Indole-3-acetyl-L-aspartic acid +# InChI = InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) +# InChIKey = VAFNMNRKDDAKRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.54754800002274 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001110011100010011000011100001010111011010011000110110101010101100111111011111000000000000000000000000000 +87.89 2.616203 +115.731 1.098283 +129.244 4.234515 +129.802 100 +130.401 2.531874 +131.104 1.597229 +133.715 47.123783 +134.26 2.049995 +175.853 1.42054 +198.601 1.320149 +199.383 2.1283 +200.349 1.002209 +207.867 1.70264 +208.953 5.231402 +209.493 1.042064 +226.906 3.172372 +244.342 1.220761 +245.114 6.115852 +249.193 2.11023 +250.019 2.695512 +272.672 8.018271 +273.532 1.739785 +290.836 33.801827 +291.516 5.603855 + +# SampleName = GalNAc2FucGlcNAcGA +# InChI = InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1 +# InChIKey = BYXUAMYDPJGJNM-GPVKSKMESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148675.56828399995 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 9.638889 +204 60.777778 +205.1 1.376111 +210 1.301667 +221.9 8.3 +318 2.796667 +331.4 2.414444 +332.1 1.028889 +349.1 4.169444 +349.7 35.672222 +350.4 5.433889 +352.2 1.040556 +366.2 3.176111 +366.9 9.944444 +367.7 2.763889 +375.9 2.211667 +376.5 10.933333 +377.3 2.42 +388.4 1.767778 +394.1 1.192778 +394.8 4.124444 +405.9 15.25 +406.5 100 +407.2 18.522222 +407.9 3.265556 +411.9 7.811111 +412.6 64.944444 +413.3 14.572222 +414 2.393889 +516.3 1.421667 +522.4 1.817222 +534.9 1.813333 +540.9 1.81 +552 36.227778 +552.7 65.833333 +553.5 5.588889 +554.2 1.333889 +558 12.044444 +558.7 22.788889 +559.8 1.748889 +568.8 8.422222 +569.5 20.5 +570.4 7.416667 +571.1 2.091667 +596.7 8.783333 +597.7 22.877778 +598.4 3.064444 +614.7 34.722222 +615.5 94.055556 +616.2 28.483333 +617 4.060556 +714.8 1.735556 +715.7 5.303333 +742.4 1.196667 +743 3.357778 +744 4.694444 +744.7 1.165556 +754.5 7.911111 +755.1 19.488889 +755.9 32.977778 +756.7 3.585 +760.5 9.666667 +761.2 73.055556 +762.1 36.1 +763 4.905556 +772.8 1.717222 +818.5 1.457778 +918.2 3.155556 +918.9 3.287778 +963.2 12.122222 +963.9 53.611111 +964.9 68.666667 +965.7 10.227778 +966.4 3.383889 + +# SampleName = GalNAcFucGlcNAcThrNAc-II +# InChI = InChI=1S/C28H47N3O18/c1-9-19(39)22(42)23(43)28(44-9)49-25-18(31-12(4)38)27(45-14(6-33)13(5-32)29-10(2)36)47-16(8-35)24(25)48-26-17(30-11(3)37)21(41)20(40)15(7-34)46-26/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23-,24+,25+,26-,27+,28-/m0/s1 +# InChIKey = MZEGXLYZBJHREF-LNVKAKPNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148707.26233599999 +# MSLevel = MS2 +# IonizedPrecursorMass = 863.00 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.9 8.013929 +221.8 2.735351 +310.8 7.317483 +349.6 5.612392 +405.8 4.092219 +406.6 24.399616 +407.2 3.314121 +456.5 1.216138 +477.4 1.932517 +513.6 5.571566 +514.3 1.278098 +551.8 13.861671 +552.6 41.85879 +553.3 6.097502 +554.1 1.176513 +659.3 3.60951 +660 1.990874 +670.4 1.050913 +698.4 2.853026 +715.9 21.241595 +716.9 20.413064 +717.5 1.635927 +718.2 1.083333 +816.1 1.439001 +844 1.43828 +844.8 1.310038 +861.1 3.208453 +861.7 64.481268 +862.6 100 +863.2 26.128722 +864.1 3.51585 + +# SampleName = 3 5 7-trihydroxy-4'-methoxyflavone +# InChI = InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 +# InChIKey = SQFSKOYWJBQGKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012103999949886202 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0561 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +107.0129 1.950051 +109.911 1.300034 +122.004 0.803969 +122.9185 0.496066 +133.9952 0.35922 +136.8007 0.513171 +149.9959 1.505303 +151.0016 8.826548 +151.0363 0.427643 +151.959 0.513171 +163.0032 0.735546 +164.0119 1.180294 +173.0057 1.471091 +173.0313 0.410537 +208.2566 0.803969 +211.0454 0.735546 +217.0016 3.421143 +227.0371 0.701334 +228.0434 0.376326 +228.1301 0.444749 +247.8312 0.461854 +255.0372 1.009237 +256.0435 1.334246 +282.8523 0.5987 +283.0189 1.146083 +283.0372 0.735546 +284.0316 100 +284.084 5.26856 +284.1024 1.419774 +284.1205 0.975026 +284.1448 1.180294 +284.1865 1.471091 +284.2416 0.821074 +284.2663 0.615806 +284.3424 0.342114 +284.3727 0.769757 +284.3925 0.342114 +284.5398 0.530277 +284.585 0.547383 +284.6153 0.410537 +284.6604 0.393431 +284.6891 0.444749 +284.7691 0.393431 +284.7966 0.410537 +284.8265 0.513171 +284.9419 0.393431 +285.0537 0.47896 +285.2382 0.47896 +285.4223 0.47896 +286.2883 0.410537 +299.0556 50.855286 + +# SampleName = 5-Methylcytidine +# InChI = InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17) +# InChIKey = ZAYHVCMSTBRABG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05341999997199309 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1085 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000010011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111110111000000000000000000000000000 +108.0565 0.55934 +109.0392 0.843697 +115.0359 0.131242 +126.0659 100 +126.0987 2.684207 +126.1166 1.259296 +126.1411 0.812449 +126.1692 1.646772 +126.2062 0.159365 +126.2266 0.159365 +126.2541 0.062496 +126.3233 0.178114 +126.3305 0.062496 +126.3573 0.093744 +126.3789 0.190613 +126.4139 0.124992 +126.4494 0.103119 +126.4783 0.165615 +126.5109 0.131242 +126.534 0.071871 +126.5475 0.087495 +126.5631 0.171864 +126.5928 0.106243 +126.6079 0.090619 +126.647 0.118743 +126.6854 0.121867 +126.7346 0.103119 +126.748 0.096869 +126.7792 0.07812 +126.8086 0.074995 +126.8672 0.165615 +126.8777 0.081245 +126.9707 0.081245 +127.0633 0.140616 +127.0792 0.090619 +127.4562 0.071871 +133.0514 0.140616 +161.0126 0.081245 +258.113 0.290607 + +# SampleName = Camptothecin +# InChI = InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 +# InChIKey = VSJKWCGYPAHWDS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03099200000633573 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1037 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000001000000011000001000100110010100010110001111110011000110101001001111011110001000111110111110101011111111111111000000000000000000000000000 +167.062 1.197658 +259.1306 0.638751 +288.0947 0.851668 +303.1132 100 + +# SampleName = 7-Hydroxy-3-Methylflavone +# InChI = InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 +# InChIKey = SUNCCQBNDWHMPR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000110000000000011100000000010100011110001010100101101111000000000000000000000000000 +251.0708 100 + +# SampleName = Glucuronic acid +# InChI = InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11) +# InChIKey = AEMOLEFTQBMNLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.023340000012694873 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0354 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010100101000111000000000000000000000000000 +101.0234 32.993197 +102.0184 2.494331 +103.0047 11.22449 +113.0239 100 +113.0577 3.628118 +131.1796 6.689342 +157.777 3.401361 + +# SampleName = Retrorsine +# InChI = InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3 +# InChIKey = BCJMNZRQJAVDLD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036480000005667534 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1755 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010001001000000001000001000100000110110011100011101110011000101100110101111001111011000111110010011111011111111110011000000000000000000000000000 +103.0529 0.920744 +120.0806 9.099115 +122.0958 1.191551 +122.1061 0.722152 +123.0794 0.866582 +138.0917 6.535476 +140.1058 0.541614 +220.1373 0.956851 +276.1501 0.595775 +276.1637 0.52356 +322.1555 1.137389 +322.1732 0.866582 +324.1794 6.372992 +352.1743 100 + +# SampleName = Histidylserine +# InChI = InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17) +# InChIKey = KRBMQYPTDYSENE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02892800000608986 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0942 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001011110111000011110011000000010000111100001011111001000010000011110101010101101111111011011000000000000000000000000000 +104.0353 18.234443 +105.0313 20.115774 +108.058 52.243126 +109.0371 4.63097 +109.0467 3.473227 +110.0747 4.196816 +115.0495 3.762663 +120.0552 3.907381 +125.0382 3.473227 +134.0719 12.011577 +135.3298 4.052098 +136.0534 41.099855 +136.0876 23.154848 +149.0852 8.393632 +150.0658 44.573082 +153.0791 3.328509 +154.062 32.127352 +167.0929 100 +167.1329 3.183792 +167.1501 4.775687 +179.0911 11.143271 +180.077 6.367583 +193.0747 7.23589 +197.098 4.63097 +211.0843 48.914616 +223.086 3.473227 + +# SampleName = 3',7-Dimethoxy-3-hydroxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 +# InChIKey = PFMGWOVPHHEHAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +118.0451 2.318548 +135.0448 3.125 +137.0628 3.225806 +151.0362 4.737903 +213.0579 3.225806 +228.0748 4.133065 +256.0704 14.21371 +267.0631 2.016129 +284.0651 11.491935 +284.0848 2.016129 +299.0895 100 + +# SampleName = N,N-Diethyl-4-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3 +# InChIKey = HCJXEOFLVIFFDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +135.0441 13.232674 +208.133 100 +209.1361 10.521195 + +# SampleName = 3-Hydroxy-beta-lapachone +# InChI = InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3 +# InChIKey = MFHPSBRWDZUZHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2749280000153 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010011000000100010000000001100001000110110011110011010110101101111000000000000000000000000000 +189.0549 5.638519 +223.0755 1.484332 +241.0862 28.80685 +242.0895 3.416528 +259.0969 100 +260.1002 13.404742 +261.1069 1.787992 + +# SampleName = 3-Hydroxy-beta-lapachone +# InChI = InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3 +# InChIKey = MFHPSBRWDZUZHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2749280000153 +# MSLevel = MS2 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010011000000100010000000001100001000110110011110011010110101101111000000000000000000000000000 +103.0542 8.071279 +105.0337 15.216632 +106.0369 1.109364 +115.0543 16.221174 +116.058 1.677149 +119.0495 1.703354 +128.0622 5.660377 +129.0696 4.079315 +131.0492 16.133823 +132.0534 1.685884 +133.0285 6.795947 +141.0699 6.621244 +142.0771 4.594689 +143.0492 26.109364 +144.0546 3.162124 +145.0645 2.655486 +147.044 2.192523 +149.0232 3.022362 +151.0542 4.131726 +152.062 46.21768 +153.0682 10.455975 +154.0756 1.685884 +155.0494 4.603424 +157.0647 6.498952 +159.0441 100 +160.0479 9.739693 +161.0578 1.353948 +165.0698 34.119497 +166.0768 15.959119 +167.0853 31.586303 +168.0889 4.096785 +169.0647 5.712788 +170.0716 2.541929 +171.044 28.642558 +172.0477 3.249476 +173.0592 2.568134 +175.0388 1.17051 +176.062 18.640811 +177.0695 29.07058 +178.0761 10.307477 +179.0843 4.778127 +180.0571 2.742837 +181.0646 13.95877 +182.0702 2.393431 +183.0442 3.677498 +184.051 1.450035 +185.0957 1.380154 +187.0389 14.22956 +188.0441 2.236198 +189.0546 6.612509 +194.0724 7.826695 +195.0802 29.122991 +196.0837 3.747379 +197.0595 3.616352 +198.0672 5.153739 +199.039 1.825646 +200.0465 1.528651 +205.0648 15.050664 +206.0686 2.201258 +209.0592 2.795248 +210.0666 1.825646 +216.0782 2.01782 +223.0754 17.697414 +224.0815 7.084207 +225.0863 1.083159 +226.0622 6.350454 +227.0667 1.083159 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +56.0495 10.054126 +70.0288 100 +70.0652 82.406751 +166.9212 10.250735 +194.9163 34.631403 +206.9278 22.173528 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 71.307153 +65.0387 5.700958 +70.0651 100 +91.0542 38.133526 +99.044 22.06773 +100.0519 27.906048 +100.0757 34.31643 +119.0489 4.708224 +126.0109 2.20942 +147.0439 3.6157 +163.0058 61.256979 +164.0012 10.733901 +165.0219 2.817029 +165.0572 3.33665 +179.0007 2.368916 +181.0162 18.662016 +191.0601 1.953624 +192.0682 50.513162 +193.0759 5.233641 +200.0249 1.986236 +207.092 4.475822 +208.0627 3.318145 +208.0998 3.739722 +215.0375 9.836488 +218.0837 3.202642 +227.0373 8.332652 +228.0449 8.893544 +229.0518 5.37561 +243.0319 3.764512 +243.068 6.975604 +253.052 3.795448 +255.0318 59.710336 +257.0472 21.299088 +285.0421 12.420487 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +226.1342 100 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0542 0.785361 +69.0699 11.174241 +70.0399 2.065093 +158.9763 100 +172.9555 10.616598 +186.9712 3.003545 +190.9661 3.833758 +259.0292 0.276297 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +226.1665 100 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +69.0447 1.024052 +99.0012 0.411534 +99.0552 0.151099 +100.0631 0.305648 +108.0566 0.12802 +122.0712 4.168481 +125.0166 0.213474 +131.9669 41.720178 +138.012 0.621901 +139.0324 0.290252 +147.0666 0.158929 +151.0198 0.811218 +152.0276 0.616681 +155.0512 0.18178 +160.9934 0.661632 +172.9809 0.271682 +174.9727 2.298812 +179.0386 0.314476 +180.0464 6.218981 +181.0542 16.597817 +185.0618 0.321286 +186.9964 0.509649 +210.057 14.694609 +211.0646 100 +215.0152 0.587586 +216.0236 0.349468 +245.0259 0.927457 +246.0337 1.66009 +248.0254 0.738678 +292.0271 0.428024 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +69.0697 0.197558 +86.0964 1.299761 +149.0703 0.235356 +192.0776 0.138124 +193.0609 0.735402 +210.0875 0.137303 +217.1337 1.425008 +220.1079 0.150837 +234.1598 0.351275 +235.0956 0.141803 +243.1135 0.147891 +246.0875 1.358422 +260.1395 2.777219 +261.1235 9.164461 +262.1549 0.349785 +263.0893 0.266152 +264.0979 10.006603 +278.1499 9.575867 +288.1341 1.564107 +306.1445 100 + +# SampleName = FK-506 +# InChI = InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 +# InChIKey = QJJXYPPXXYFBGM-CLAWHKJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04735199991046102 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.4893 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000000100011011010111110011001011100111101111001111011000111111010111111011111111110111000000000000000000000000000 +56.0495 23.154945 +57.0335 0.279042 +57.0699 0.263031 +59.0492 0.61897 +63.0229 1.472799 +65.0386 34.447759 +66.0464 2.673008 +67.0179 1.432067 +67.0542 22.60857 +68.0257 0.21752 +68.0496 0.621493 +68.9971 1.090679 +69.0335 3.458437 +69.0573 1.196916 +69.0699 0.90959 +71.0127 2.16763 +71.0491 1.292958 +77.0386 8.368113 +78.0464 4.976004 +79.0542 41.267584 +80.0494 0.29354 +80.0621 0.867583 +81.0335 7.212433 +81.0699 5.782277 +82.0289 0.174823 +82.0414 0.950268 +82.0652 1.747938 +83.0491 1.349276 +84.0808 41.279347 +85.0284 0.177452 +85.0649 1.31967 +89.0386 1.01134 +91.0543 100 +92.0621 1.391468 +93.0699 6.26952 +94.0414 2.130749 +94.0653 0.184594 +95.0492 44.969802 +96.057 0.596188 +97.0284 0.248241 +97.0649 0.35177 +101.0596 0.149996 +102.0464 1.709702 +103.0543 13.815083 +104.062 3.283561 +105.0448 24.077599 +105.07 25.250989 +106.0416 0.172247 +107.0492 2.139856 +107.0856 1.621229 +108.0569 0.284087 +109.0285 22.957499 +109.0649 3.224455 +111.0441 0.333794 +115.0543 37.447074 +116.0621 6.570972 +117.0699 11.18809 +118.0777 0.310932 +119.0491 0.602826 +119.0606 0.309153 +119.0856 5.124009 +121.0649 1.800167 +126.0465 0.748441 +127.0542 2.911611 +128.0621 44.789509 +129.0699 18.01989 +130.0778 2.72922 +131.0492 2.365103 +131.0855 2.886572 +132.057 0.370623 +133.0649 0.925229 +135.0443 0.321341 +135.0807 0.330528 +139.0544 0.724066 +140.0618 0.164096 +141.0699 25.850576 +142.0778 6.481065 +143.0857 2.796 +144.057 0.626272 +144.0934 0.325881 +145.0649 4.635094 +145.1015 0.33937 +147.0804 0.21513 +152.0621 9.164827 +153.07 11.38774 +154.0778 2.985879 +155.0604 5.999797 +155.0856 6.325599 +156.0936 0.617589 +157.0647 1.19843 +157.1012 0.274794 +158.0723 0.165211 +159.0806 0.577495 +165.07 15.430496 +166.0779 2.730734 +167.0855 3.122678 +168.057 0.838375 +168.093 0.566104 +169.0652 1.299649 +169.1012 0.34723 +171.0802 0.226123 +176.0619 0.266616 +177.0698 0.743954 +178.0778 7.816268 +179.0856 2.634055 +180.0936 0.245692 +181.0648 1.516558 +181.1013 0.275591 +182.0726 0.232071 +183.0804 0.261996 +189.0699 2.565895 +190.0778 1.117763 +191.0857 1.905688 +192.0934 0.89796 +193.1013 0.178647 +194.0732 0.223122 +195.08 0.218476 +202.0779 1.818223 +203.0854 1.526223 +204.0935 0.255888 +205.0649 0.19179 +205.1011 0.376464 +207.0802 0.233558 +215.0857 1.043495 +216.0937 0.287061 +229.1017 0.233876 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.036939999986884686 +# MSLevel = MS2 +# IonizedPrecursorMass = 113.072 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +69.0346 100 +113.0721 25.138141 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036012000066421024 +# MSLevel = MS2 +# IonizedPrecursorMass = 493.1112 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +71.0603 0.258386 +96.0552 0.585079 +149.0596 0.40829 +213.0215 1.401699 +238.0909 3.730508 +264.0701 100 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007052000000840053 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9574 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +139.0055 0.175536 +152.0137 0.167426 +153.0215 0.176383 +155.9668 0.124213 +163.0324 3.62336 +165.0214 11.41303 +166.0291 0.104094 +167.0009 0.287997 +170.9777 2.728196 +182.9778 1.092795 +186.9725 0.104414 +196.9934 2.460351 +198.0013 7.027415 +198.9727 18.811837 +213.9957 0.379621 +222.9947 0.118566 +229.9912 1.594229 +239.027 0.258801 +242.024 6.189895 +244.9933 0.262905 +245.9772 0.126682 +246.0019 0.348196 +248.9974 0.206447 +249.9821 0.521782 +250.9899 11.801733 +255.0317 0.120725 +256.0396 0.134891 +257.9645 0.19465 +272.9883 3.896385 +273.9961 100 +275.9851 3.604926 +276.9929 6.687882 +280.97 2.620459 +291.0086 1.046086 +307.9572 3.11689 +308.965 12.440265 +311.9612 0.275917 +343.9339 32.805783 +358.9573 1.564483 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04935200001909834 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.9415 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0035 0.244093 +57.9757 0.263429 +61.9707 0.159187 +63.0115 0.515286 +63.9625 0.213752 +64.0067 0.418564 +65.0145 0.322153 +65.9986 2.488486 +77.9655 1.542473 +79.0064 0.318714 +81.9757 0.464097 +82.9836 0.365451 +87.0113 0.360612 +89.0146 0.213001 +89.9985 0.565511 +90.0223 2.262772 +91.0063 0.670399 +91.0301 0.137425 +93.0094 0.280851 +94.9836 0.184909 +95.0013 0.167857 +98.9881 0.274232 +102.0224 0.141547 +106.0173 0.226324 +113.0146 1.942863 +114.0224 5.59833 +115.0302 4.275018 +118.0174 5.10923 +119.0013 2.996129 +119.0251 1.580233 +120.0092 1.618955 +121.9944 0.433752 +122.9785 0.196872 +122.9882 1.201082 +125.9991 0.534724 +126.9831 2.132799 +129.0333 0.574406 +130.0173 2.362708 +134.0122 0.47129 +137.9991 0.163429 +138.9831 1.104593 +142.9782 0.306573 +146.012 0.364781 +146.0361 0.852658 +147.0201 0.580983 +148.9912 2.798251 +149.9991 1.776746 +151.0069 8.467984 +152.9862 1.176475 +153.9844 0.156304 +154.9781 2.523579 +162.9502 0.582735 +165.9941 0.38968 +167.0018 0.192157 +170.973 0.241178 +172.9882 0.153725 +177.9843 2.714544 +178.9922 53.918055 +180.9812 0.302135 +181.9792 3.246658 +182.987 5.146333 +192.995 1.395156 +201.9613 0.453036 +210.982 0.989008 +213.961 100 +214.9689 19.147109 +216.9481 1.969303 +229.9558 4.014747 +293.9418 1.588178 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1136 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +57.9934 52.878997 +59.0013 2.026736 +71.0504 0.622087 +82.0061 0.812593 +92.0268 18.294894 +93.0347 6.016057 +95.0139 11.681086 +102.035 1.816956 +106.0425 1.120886 +108.0217 13.819599 +118.03 100 +119.0378 0.805681 +120.0455 9.665618 +123.0087 1.796319 +123.0452 7.982926 +130.0177 0.538419 +134.0246 0.565116 +146.0247 10.405396 +147.0328 0.428734 +148.0405 3.236766 +149.0246 0.444699 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011631999996097875 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.0915 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +63.9624 0.263582 +77.9656 78.13546 +79.9574 1.151961 +79.9813 0.510216 +80.9652 1.761689 +83.0137 0.199348 +89.9656 0.740337 +95.9762 19.002991 +96.9602 0.297968 +98.0248 0.381759 +110.0249 0.316884 +112.0406 0.333983 +113.0246 0.105125 +119.9763 0.288384 +122.0248 0.716597 +124.0404 0.770285 +125.0245 0.133422 +128.0353 0.210675 +140.0354 0.574294 +161.9869 0.896113 +176.0023 0.229841 +203.9974 0.817236 +222.0078 0.223091 +280.0498 1.888194 +338.092 100 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1343 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +50.0151 5.432274 +51.023 5.537329 +52.0182 0.805605 +53.0022 5.85532 +53.0386 5.530132 +53.9975 1.579137 +54.01 0.188259 +55.0179 0.803423 +56.0495 14.52599 +58.0651 0.95964 +61.0071 0.200506 +62.0151 0.456531 +63.0229 2.572275 +65.0022 0.38863 +65.0386 1.426308 +66.0464 0.838246 +67.0542 0.78734 +67.9893 0.856053 +69.0699 3.854276 +70.0651 20.955965 +71.073 10.721418 +74.0151 7.862622 +75.0229 100 +76.0181 1.567787 +76.0307 3.772595 +77.0021 1.101992 +77.0385 13.206365 +78.0087 0.251611 +78.0339 0.559643 +78.0464 2.769754 +79.0176 0.362877 +79.0417 0.195859 +81.0336 0.797588 +86.0964 0.684538 +87.0229 0.157434 +88.018 0.124506 +89.0386 16.384079 +90.0339 0.44735 +90.0464 2.998999 +91.0543 10.129751 +94.0415 0.251215 +95.0492 18.265163 +98.0151 0.153753 +99.0104 0.478719 +99.023 3.214662 +100.0182 6.125144 +100.0308 5.293398 +101.0387 27.783534 +102.0339 4.340994 +102.0464 9.258611 +103.0416 2.241635 +103.0542 1.765862 +104.0257 0.149259 +105.0336 0.781472 +105.0448 12.366593 +113.0386 0.458813 +114.034 0.115866 +115.0543 5.567816 +116.0495 7.911337 +117.0573 0.782157 +118.0289 0.454389 +118.0414 0.586197 +119.0492 24.921009 +120.0444 1.291034 +125.0389 0.486771 +126.0339 6.677419 +127.0417 35.201704 +128.0495 38.1614 +129.0448 84.548824 +129.0573 5.055734 +130.0401 5.86908 +130.0653 0.989017 +133.0523 0.129785 +134.0602 0.201888 +139.0544 0.43529 +140.0495 2.262358 +141.0573 0.242746 +142.0527 0.679639 +142.0654 0.195895 +144.0445 2.594183 +145.0521 0.510143 +145.0648 0.138452 +146.0601 28.405928 +152.0496 0.220152 +152.0623 0.529033 +153.0448 13.354862 +154.0401 12.728769 +154.0527 1.656802 +154.0651 1.139806 +155.0603 1.875379 +160.0757 0.204303 +161.0472 0.747695 +164.0496 0.131514 +166.0652 0.149392 +167.073 0.564911 +168.0684 0.474941 +169.0648 0.39214 +170.06 0.416159 +171.0553 1.878014 +178.065 0.790988 +179.0604 0.22782 +179.0732 0.177436 +180.0805 0.402821 +181.0396 0.203411 +181.0766 0.822001 +185.0714 0.121656 +191.0723 0.151946 +205.0762 0.209166 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 250 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.015 0.139626 +52.0182 0.591967 +53.0386 0.193651 +55.0416 0.152896 +56.0495 12.103981 +57.0573 0.500743 +58.0651 27.805661 +63.0226 0.116716 +65.0385 0.464788 +66.0464 1.607376 +68.0255 0.101596 +68.0495 0.747652 +69.0448 0.140741 +69.0572 0.393624 +70.0651 26.654931 +71.0603 0.551399 +71.0731 0.101432 +72.0807 3.475428 +77.0385 0.241006 +78.0337 1.032077 +79.0543 0.181388 +80.0494 1.720913 +82.0525 0.194895 +82.065 0.808883 +83.0603 1.867423 +84.0682 4.362323 +85.076 0.396071 +89.0386 0.652056 +90.0464 3.557977 +91.0542 6.345072 +93.0572 0.111293 +94.065 0.803916 +95.0491 0.538489 +96.0443 0.77382 +96.0679 0.202212 +97.076 7.452466 +98.0838 12.54314 +99.0916 18.883558 +100.0994 1.683073 +101.1074 0.557115 +103.0542 0.706207 +104.0494 6.681104 +105.0335 6.956578 +105.0447 6.452276 +105.0698 0.670711 +106.0653 0.148266 +107.0492 0.208355 +109.0648 0.759699 +109.076 1.102216 +111.0916 5.295704 +112.0995 2.059412 +115.0542 0.240061 +116.0494 0.162587 +117.0572 0.544115 +118.0413 7.928279 +118.0651 0.878253 +119.0491 18.380377 +119.0603 2.130192 +121.0649 0.497006 +121.076 6.250866 +122.0363 1.139793 +129.0447 0.163819 +129.0572 0.155621 +129.0697 0.153921 +130.0651 1.418583 +131.0495 3.409673 +131.0603 31.68033 +132.0444 2.014823 +132.0682 5.749965 +132.0807 0.968151 +133.076 0.143343 +135.0916 0.986853 +143.0731 0.122783 +144.0808 0.159754 +146.0599 0.855632 +146.0711 1.323762 +146.0962 0.720905 +147.0555 0.460401 +148.0993 0.160965 +152.062 0.55936 +154.0648 0.132939 +156.0556 0.937876 +158.06 3.704534 +158.0709 1.454064 +158.0966 0.242229 +160.0756 1.138885 +162.0913 0.225851 +163.0635 0.149165 +165.0697 1.277587 +166.0651 0.144148 +167.0734 0.127592 +167.0855 2.425089 +168.0804 0.122956 +169.0885 0.117635 +171.0666 0.70237 +171.0791 0.236513 +172.0751 0.16362 +173.0822 4.212784 +174.0662 2.483984 +174.0915 1.369967 +174.1153 0.505719 +177.0697 0.582795 +178.0649 0.410766 +178.0775 1.687595 +179.0731 1.418934 +179.0854 2.379502 +180.0807 0.694959 +180.0934 0.111588 +181.0647 0.103844 +181.0883 0.20741 +185.0822 0.903628 +187.1232 0.120371 +188.13 0.122151 +189.1388 1.597317 +190.0653 0.141672 +192.0806 1.060607 +193.0886 1.506406 +194.0964 23.466485 +195.0804 1.283373 +195.1042 1.733352 +196.076 0.727636 +196.0994 0.767253 +197.083 1.312491 +203.073 0.635979 +204.0808 4.78252 +205.076 1.077245 +205.0886 1.598625 +206.0839 13.684799 +207.0679 2.885732 +207.0918 0.212631 +208.0758 2.154511 +209.1072 1.348953 +210.0914 1.053986 +210.1153 1.041111 +212.1065 0.798551 +217.1334 0.723881 +218.0832 0.24993 +219.0917 7.761021 +220.0757 2.077763 +220.0996 2.776181 +221.0842 0.891964 +221.1073 9.556976 +222.0914 80.981589 +223.0991 22.895061 +224.0944 1.191769 +224.1051 0.282223 +229.0762 0.425997 +231.0792 0.13535 +231.0917 0.212678 +232.0632 1.918908 +232.0873 0.107857 +232.0994 0.241123 +234.0793 0.776077 +234.09 0.237219 +234.1019 0.242106 +235.0871 0.354271 +235.0984 0.229492 +235.1107 0.175025 +235.1228 0.246892 +236.1183 0.501595 +237.1022 4.36045 +237.1262 0.229478 +238.11 20.398276 +239.118 0.58568 +245.0951 0.120831 +245.107 0.495326 +246.0783 0.679263 +246.0903 0.741805 +246.1028 1.032352 +247.0866 83.082877 +248.0824 0.18286 +248.0944 2.239287 +248.1062 0.239859 +249.0896 2.214448 +249.1023 3.046932 +249.1138 0.622633 +256.0869 0.220519 +257.0952 0.236039 +258.0786 0.372587 +259.0759 0.952293 +259.0977 5.199139 +260.0817 0.24539 +260.1055 2.359374 +261.1009 2.600942 +261.1136 3.275344 +262.0971 1.040816 +262.1089 0.726144 +262.1338 0.564218 +263.1058 0.325776 +263.1178 5.754621 +264.1131 33.117278 +265.0971 26.229408 +270.1019 0.13835 +271.1099 0.364102 +272.0811 0.167831 +272.1178 0.986993 +273.0889 0.228667 +273.102 2.00203 +274.0973 6.050466 +274.1087 0.32493 +275.1174 0.472371 +276.1245 3.09388 +277.1084 0.391613 +288.0873 0.133308 +288.1134 0.584021 +290.1288 10.206963 +297.1133 0.131988 +301.1085 0.77123 +308.1192 0.112908 +309.1273 0.126225 +315.1253 0.223571 +323.1293 0.436656 +324.1513 0.233557 +326.1292 0.191813 +332.1178 0.461841 +333.1136 0.561637 +335.1291 0.907664 +336.1373 0.444558 +337.1452 0.593378 +338.1283 0.185108 +339.1249 0.154936 +339.1605 0.526355 +346.1076 0.145263 +347.1286 0.244246 +349.1449 3.159972 +350.1418 2.588621 +351.1238 6.17211 +351.1465 3.767234 +351.1617 3.520216 +352.1449 0.52438 +359.129 1.332504 +361.1086 0.616206 +361.1317 3.916881 +362.1166 1.06111 +363.1242 2.124365 +364.119 1.873967 +364.1553 1.804047 +365.1634 2.774671 +366.1715 8.997525 +367.1555 0.208007 +374.1398 0.857663 +375.1237 0.600952 +375.1478 0.985638 +376.1556 8.831739 +377.1402 7.721955 +378.1351 100 +379.1428 23.456847 +392.1504 0.71132 +393.1584 0.544876 +394.1664 9.321443 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +65.0387 0.26825 +67.0543 0.348898 +68.0496 0.147885 +77.0386 0.192363 +79.0543 0.297732 +80.0495 0.182732 +81.0699 0.253059 +82.0653 0.301488 +84.0807 0.144297 +91.0543 1.090435 +92.0496 0.9104 +92.0624 0.167863 +93.0574 2.180988 +94.0647 0.124718 +104.0495 0.1521 +106.0652 1.654385 +107.0605 0.110795 +107.0733 0.111573 +108.0682 0.353243 +108.0809 6.177189 +109.0761 0.406499 +109.0886 0.20781 +116.0496 0.376312 +117.0572 0.223115 +118.0525 0.723192 +118.0652 0.950847 +119.0605 2.056359 +123.0917 0.71757 +124.076 0.191396 +131.0605 0.444443 +132.0684 0.668765 +133.0761 3.959216 +134.0603 0.178874 +142.0655 0.188517 +143.0605 0.698253 +144.0809 2.691111 +145.0761 0.692559 +151.0869 0.155355 +158.0967 0.16733 +159.0918 1.094289 +167.0734 0.204093 +168.0679 0.179471 +168.0809 0.544901 +169.0761 0.488065 +171.091 0.118299 +181.0761 0.13093 +182.0969 0.146237 +183.0801 0.125065 +183.0916 0.376651 +184.0871 1.435517 +185.1075 1.782672 +193.0757 0.123819 +194.0838 0.740425 +197.0948 0.187159 +198.1032 0.44059 +199.1104 0.111474 +207.0916 0.236902 +208.0993 0.27221 +209.1074 2.392703 +210.1027 2.303842 +211.1105 0.827444 +224.1185 0.470628 +226.1341 100 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +78.0337 17.704304 +83.0239 23.292256 +106.0286 84.419087 +139.0502 12.909078 +156.0764 10.213251 +157.0607 33.223552 +182.0559 100 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +65.0387 0.132361 +66.0337 0.297121 +67.0417 0.215055 +68.0495 0.540252 +71.0855 5.10988 +78.0338 0.974129 +80.0495 1.467499 +81.0573 0.307337 +91.0416 1.528453 +92.0495 0.262346 +93.0447 0.491545 +93.0572 0.172492 +94.0288 0.207066 +94.0526 0.233754 +96.0444 0.769631 +103.0292 0.293044 +105.0447 0.269511 +106.0289 0.125507 +107.0242 0.158914 +107.0605 0.415555 +108.0444 0.826305 +108.0683 0.182646 +109.0522 0.301874 +117.0448 0.192616 +118.0525 4.660803 +119.0603 0.825149 +120.0443 0.360332 +121.0032 0.241461 +121.0396 0.62616 +124.0393 0.136961 +126.055 0.263725 +130.0526 0.218174 +131.024 0.23768 +131.0479 0.236902 +131.0606 0.167461 +133.0398 0.499665 +134.0603 0.293262 +135.0553 0.93496 +136.0632 0.697367 +145.0397 0.32001 +146.0474 0.157792 +147.0554 0.850515 +148.0508 0.32054 +148.0631 1.710005 +149.0584 2.159705 +150.0426 0.16269 +160.0506 0.140535 +163.0499 0.239001 +164.0581 0.626536 +165.0659 0.589742 +166.0611 0.705361 +176.0453 0.294058 +177.0533 1.364537 +178.0612 0.916188 +179.0453 0.399761 +194.0561 28.284436 +195.0639 5.035482 +212.0666 100 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.0485 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +111.0201 41.525544 +220.0426 100 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +67.0542 1.612827 +70.0652 14.117482 +72.0805 1.174097 +79.054 2.009521 +80.0494 1.813341 +91.0546 1.451375 +93.0695 1.323183 +94.0651 4.324111 +95.0855 8.237242 +96.0808 8.945748 +105.07 6.253572 +106.041 1.079709 +107.0491 1.430395 +107.0734 1.645695 +108.0807 1.313032 +110.0963 1.82283 +117.0694 1.679369 +121.0646 5.543271 +122.0965 10.506076 +123.044 1.702559 +124.0521 5.123424 +126.128 1.506755 +131.0493 1.976078 +133.0643 2.2151 +134.0731 1.245382 +136.052 16.620193 +137.0598 12.507747 +138.0676 24.998111 +139.0753 6.509843 +145.0644 1.79777 +146.0727 12.114591 +147.0807 2.080929 +149.0598 1.117416 +149.0965 1.110297 +150.0675 10.876898 +151.0754 100 +153.1382 1.384429 +159.0806 2.653178 +160.0752 1.419765 +160.0882 3.777299 +162.0678 3.093472 +163.0757 1.64934 +164.083 5.405266 +165.0911 55.287885 +174.0912 3.363916 +176.0705 2.724576 +176.0838 2.136019 +177.0911 49.381691 +179.1066 3.006584 +186.0909 4.031107 +187.0993 8.415926 +188.0706 3.01608 +190.0871 3.643274 +191.1064 9.676987 +192.1145 6.600758 +201.091 2.230208 +202.0863 19.712402 +203.0942 8.553479 +212.1191 2.29396 +214.1231 2.547907 +216.1028 1.788075 +217.1095 7.593456 +218.1176 12.487434 +220.1325 2.161359 +230.1165 3.340613 +233.1285 22.482577 +233.1547 1.603536 +244.1338 3.079998 +245.1413 2.774004 +247.144 6.529936 +248.1517 7.170034 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +52.0184 0.177369 +66.0339 1.205566 +70.0652 0.602465 +80.9736 0.293408 +84.0444 9.372596 +90.9944 0.15334 +93.0448 2.481163 +98.9841 1.013552 +109.005 2.047656 +135.0917 3.730675 +153.1023 100 +215.0588 0.147247 +233.0684 1.849525 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +57.0698 3.567358 +58.0651 99.726827 +70.0651 3.488356 +72.0808 4.271294 +84.0807 2.145963 +86.0964 9.87811 +100.1121 100 +105.0701 0.471469 +112.112 1.8937 +114.1276 14.706279 +118.0413 1.353533 +121.0283 7.993011 +121.0395 0.582094 +128.1433 6.627381 +130.0647 0.344261 +133.0284 1.632346 +142.159 9.859555 +144.0442 0.596434 +145.0521 3.233819 +146.06 2.332638 +147.044 4.658669 +158.0963 0.422886 +159.0674 0.99775 +161.0596 5.746022 +170.1898 0.783599 +172.039 1.01519 +172.0754 0.619357 +173.047 5.16644 +174.0549 4.271379 +186.0547 1.714516 +186.0911 0.618274 +215.0939 3.167651 +216.1016 1.632413 +220.0749 0.619973 +222.0906 0.547024 +233.0603 0.393334 +234.0911 0.330209 +236.0703 0.573925 +238.0861 0.60619 +248.071 0.413332 +249.0784 2.038977 +250.0862 2.300772 +251.096 0.332946 +252.102 0.481364 +262.0852 0.468153 +264.0645 0.52593 +264.1023 0.636893 +265.0733 2.135245 +266.0816 0.641211 +278.0813 0.694733 +280.0971 0.42067 +292.097 0.359028 +435.2703 0.849511 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +58.0651 100 +85.0886 1.193143 +100.1121 81.422874 +193.0886 47.353726 +207.1034 0.740116 +208.1121 33.105104 +234.127 1.349579 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9189 100 +193.9248 1.137688 +273.8501 1.564003 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9894 100 + +# SampleName = Michler's ketone +# InChI = InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +# InChIKey = VVBLNCFGVYUYGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1648 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010010000000101000001101100111010101010111111000000000000000000000000000 +91.0543 0.154703 +120.0809 0.88088 +148.0756 100 +199.0609 0.150254 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01698399989891186 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.1765 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +528.1766 100 + +# SampleName = Vigabatrin +# InChI = InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) +# InChIKey = PJDFLNIOAUIZSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0863 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000001000001000000001000010000001100000100011001011011000000100000001100100111111010010000000000000000000000000000 +65.0385 0.136909 +67.0541 6.996592 +69.0697 0.399004 +70.0651 0.204371 +71.049 100 +85.0645 0.146452 +95.049 3.439215 +112.0756 0.184882 +113.0595 48.132007 +130.0861 3.114713 + +# SampleName = Michler's ketone +# InChI = InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +# InChIKey = VVBLNCFGVYUYGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1648 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010010000000101000001101100111010101010111111000000000000000000000000000 +77.0386 3.538692 +79.0542 8.856767 +91.0542 5.863688 +92.0621 1.684165 +93.0699 3.706236 +103.0543 3.209309 +105.0573 10.726702 +118.0652 2.903426 +120.0808 22.564598 +148.0757 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +196.1131 100 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +77.0388 0.782049 +111.0263 2.339453 +113.0153 2.762851 +125.0154 40.713499 +140.0264 5.638839 +140.053 0.753268 +141.0102 20.663348 +152.0264 93.390995 +169.0053 79.75819 +170.0369 51.281807 +198.0317 100 +262.0452 0.702867 +308.05 1.068704 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 66.075155 +66.0338 0.881797 +67.0416 8.039078 +68.0495 3.698475 +78.0338 2.656649 +79.0178 0.56569 +80.0495 13.304222 +92.0495 100 +93.0447 3.857634 +93.0573 10.346161 +94.0525 13.042827 +95.0604 47.122645 +96.0444 4.958043 +108.0444 89.788309 +110.06 9.973446 +156.012 0.457964 +157.076 1.308711 +167.0603 11.657361 +168.0682 4.816226 +183.079 4.67745 +184.0868 13.581615 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +107.0374 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +69.0336 31.123965 +83.0494 0.250323 +97.0284 1.325294 +111.0441 16.379815 +121.0284 1.67789 +129.0547 2.605112 +137.0598 4.105699 +139.039 50.232227 +153.0915 0.628406 +157.0496 100 +161.0602 0.451644 +165.0183 14.701819 +179.0704 6.535149 +183.0289 31.20236 +189.0542 0.638391 +197.081 3.971558 +201.0396 2.607491 +207.0653 37.368497 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0386 10.076907 +92.0495 100 +93.0573 31.545359 +94.0651 6.467784 +108.0115 1.133374 +108.0807 1.803431 +120.0808 0.438473 +121.0888 1.042908 +122.0839 2.964703 +135.0911 0.513685 +136.1 0.368755 +137.1075 14.103984 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +68.0242 0.514937 +79.0058 0.968948 +104.001 1.399847 +110.046 1.170642 +146.0228 100 +152.0928 0.205009 +172.0377 0.119606 +188.07 6.867401 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +248.8558 1.693016 +292.8451 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0649 0.477216 +86.0964 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +77.9655 100 +121.0404 25.38038 +126.0114 37.238385 +202.9691 13.400877 +204.9839 12.326713 + +# SampleName = LTB5 +# InChI = InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 +# InChIKey = BISQPGCQOHLHQK-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2765599999798 +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001001011000000110000011000010110101100010000000000000000000000000000 +147.12 0.123533 +151.12 0.108091 +151.36 0.061767 +155.2 0.09265 +177.12 0.061767 +179.12 0.123533 +180.96 0.09265 +181.227 0.077208 +181.36 0.077208 +195.142 4.26189 +201.333 0.617665 +204.8 0.061767 +205.19 0.108091 +223.28 0.077208 +237.28 0.061767 +243.2 0.061767 +253.262 0.324274 +271.287 1.791229 +297.148 0.416924 +297.44 0.077208 +297.92 0.077208 +315.184 5.435454 +316.03 0.138975 +316.4 0.108091 +333.119 100 +333.863 0.123533 +334.24 0.061767 + +# SampleName = 5-OxoETE +# InChI = InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ +# InChIKey = MEASLHGILYBXFO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711799999752 +# MSLevel = MS2 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000100100000011000010110101100010000000000000000000000000000 +109.098 7.524272 +111.04 1.699029 +111.28 0.970874 +122.88 0.728155 +129.056 2.912621 +135.2 0.728155 +147.12 0.728155 +149.12 1.699029 +154.96 1.941748 +155.12 1.699029 +161.12 1.699029 +163.12 6.067961 +166.8 0.485437 +167.04 1.456311 +167.2 0.485437 +175.146 11.650485 +177.2 0.728155 +178.96 0.970874 +179.12 1.213592 +187.107 3.398058 +191.12 0.728155 +203.155 100 +205.04 1.213592 +205.2 1.213592 +227.04 1.213592 +227.2 0.485437 +229.16 2.669903 +229.36 0.970874 +230.96 1.213592 +231.28 0.728155 +239.04 0.728155 +245.151 31.796117 +245.52 0.728155 +247.12 0.485437 +255.16 12.378641 +257.107 16.504854 +271.12 1.213592 +273.188 64.805825 +273.6 0.728155 +299.175 22.572816 +317.13 99.029126 + +# SampleName = Methyl Jasmonate +# InChI = InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 +# InChIKey = GEWDNTWNSAZUDX-GHMZBOCLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5284999999730644 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.13344 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000100000000000000001001001000000001000101010100001001111001000100000010011011010110101100011000000000000000000000000000 +74.9733 23.681378 +148.9725 19.967707 +206.9468 6.765339 +222.973 100 + +# SampleName = 3-(Methylsulfinyl)propylglucosinolate +# InChI = InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24u/m1/s1/f/h18H +# InChIKey = PHYYADMVYQURSX-GEINXPCQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = 0.5231279999406979 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.99644 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +170.0009 14.404793 +219.9893 25.853087 +246.0134 17.361292 +382.0433 100 +461.9964 23.61292 + +# SampleName = Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = JYXSWDCPHRTYGU-VYARGGPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5337400000371417 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16628 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +287.0548 100 +433.1127 27.127591 +595.1663 8.340415 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.88324799998645 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +73.9 0.473934 +81 1.350711 +86.2 0.805687 +105.1 0.236967 +114.9 0.07109 +116 0.21327 +120.2 100 +121.2 0.473934 +123 0.094787 +129.2 0.165877 +129.9 0.379147 +132.1 1.966825 +135.8 0.260664 +144.3 3.767773 +150.3 1.374408 +150.6 0.165877 +164.9 0.189573 +172.4 1.777251 +173.4 0.14218 +174.3 0.260664 +179 0.165877 +190.3 5.42654 +195.5 0.14218 +196.2 1.895735 +197.2 1.137441 +203.2 0.07109 +218.3 1.161137 +219.3 0.236967 +228.1 0.118483 +235.2 0.047393 +246.7 0.450237 +249.4 0.450237 +263.5 1.611374 +274.6 0.379147 +291.7 0.63981 +292.2 0.42654 +309.5 61.729858 + +# SampleName = N-Acetylaspartate +# InChI = InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +# InChIKey = OTCCIMWXFLJLIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.79638800001817 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010100000010001011100001010001001000011000100110000010000000111111110010000000000000000000000000000 +42.3 1.879085 +58.2 47.46732 +59.3 6.876362 +69.1 0.108932 +70.2 3.336057 +70.9 8.809913 +71.8 0.544662 +84.3 0.708061 +86.2 0.095316 +88.2 100 +97 3.444989 +112 1.497821 +112.7 0.095316 +113.8 1.988017 +115.2 4.248366 +130.1 1.66122 +130.4 0.326797 +131.9 0.517429 +156.2 0.163399 +174.4 0.136166 + +# SampleName = Arabinose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1 +# InChIKey = PPQRONHOSHZGFQ-WDCZJNDASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.1 0.798334 +71 0.763624 +79 100 +95.6 0.208261 +96.9 10.725443 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +41.2 49.230769 +57.2 100 +84.8 12.307692 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +59 0.235773 +59.9 0.042868 +107.1 0.24649 +108.3 0.664452 +121.9 0.760905 +122.5 0.096453 +137.2 0.085736 +151.2 0.117887 +152 100 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.66701999998577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +41.8 15.789474 +45.5 4.210526 +51 2.105263 +78.4 1.052632 +81.2 4.210526 +82.3 1.578947 +92.1 10 +92.4 5.263158 +94.1 100 +107 4.736842 +107.9 27.894737 +108.9 5.263158 +119.8 2.631579 +123.2 4.736842 +136.1 14.210526 +137 63.684211 +138 5.263158 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -215.74102800002493 +# MSLevel = MS2 +# IonizedPrecursorMass = 470 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +70.8 0.083573 +85.5 0.065001 +92.6 0.399294 +112.1 0.055715 +136.6 0.037144 +147.2 0.6593 +162.2 100 +167.7 0.018572 +192.9 0.222862 +219 0.027858 +249.2 0.139289 +259.1 0.120717 +307.5 0.027858 + +# SampleName = Tiglate +# InChI = InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ +# InChIKey = UIERETOOQGIECD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 99 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000000000000100000000010000100101100010000000000000000000000000000 +55.2 24.096386 +59.3 48.192771 +60.1 2.409639 +80.6 10.843373 +98.4 7.228916 +99 100 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.91746799998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +30.1 0.10395 +40.7 0.06237 +55.3 0.384615 +56.2 0.717256 +59.1 0.06237 +60.3 0.06237 +67.1 1.216216 +67.6 0.04158 +68.9 0.602911 +70 0.405405 +71.2 0.093555 +72.1 0.384615 +73.6 0.06237 +81.2 0.16632 +82.2 0.135135 +84.2 100 +85 1.060291 +88.9 0.155925 +95 0.343035 +98 0.12474 +99.1 0.22869 +101.1 0.2079 +101.9 0.22869 +111.1 0.280665 +112.1 0.43659 +113.1 0.072765 +125.7 0.04158 +129 1.683992 +130 2.224532 +150.1 0.114345 +159.9 0.08316 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.2 11.182109 +65.8 1.277955 +67 1.597444 +77.1 3.833866 +78.8 3.514377 +91.1 3.194888 +91.9 13.738019 +93.1 100 +96.9 2.236422 +152.1 5.43131 +169 0.958466 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -249.2971559999546 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +57.2 0.993677 +71 1.626016 +86.3 100 +104.1 0.180668 +113.3 0.361337 +113.5 0.150557 +118.9 0.451671 +123.1 0.692562 +135.3 0.301114 +136.2 4.637157 +141.2 0.180668 +147 0.180668 +149.3 11.442337 +151.8 0.271003 +165.2 2.830473 +182.2 2.168022 +189.6 0.120446 +199.4 5.96206 +221.1 0.120446 + +# SampleName = 2-METHYL-1,2-DI-3-PYRIDYL-1-PROPANONE +# InChI = InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 +# InChIKey = FJLBFSROUSIWMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000110000000000000100000001100010000000000010000101100011010101000111111000000000000000000000000000 +69.2 0.025058 +79.3 0.022847 +92.1 0.006633 +93.1 0.025058 +99 0.013266 +99.8 0.003685 +105.1 0.013266 +106 0.636764 +107.9 0.016951 +110.1 0.058223 +112.2 0.039798 +115 0.003685 +118.4 0.002948 +120.2 2.107071 +121.3 39.600254 +123.1 0.021373 +128.1 0.004422 +137.1 0.003685 +141.3 0.004422 +146.3 0.003685 +149.1 0.002948 +157.2 0.005159 +159.2 0.005159 +165.2 0.013266 +169 0.002211 +176.9 0.008844 +179.9 0.001474 +182.1 0.004422 +183.1 0.02948 +184.4 0.736996 +192.3 0.004422 +192.7 0.010318 +195.2 0.035376 +198.4 0.008107 +199.5 0.163613 +209.5 0.006633 +212.3 0.024321 +212.6 0.004422 +225 0.004422 +225.9 0.005896 +227.2 100 +228 0.004422 +433.8 0.001474 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.17360799997505 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +30.1 0.768432 +41 0.3946 +41.9 0.436137 +42.9 0.332295 +44.1 0.685358 +55.3 3.302181 +55.7 0.166147 +58.2 7.68432 +66.9 0.145379 +68.4 0.103842 +68.9 0.560748 +69.9 1.349948 +72 100 +73.9 0.124611 +77.2 0.186916 +83 0.103842 +84.2 38.525441 +97.9 0.166147 +110.2 0.062305 +112.3 2.263759 + +# SampleName = Phosphorylcholine +# InChI = InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 +# InChIKey = YHHSONZFOIEMCP-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.59701009071318 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000011000000000000100001100000000000000000001000010000000000110001101010000101000100101100110100010101000111000001111000011110001011111110010000000000000000000000000000 +45 0.070225 +58.2 0.08427 +60 2.148876 +62.1 0.05618 +69.3 0.08427 +71 0.379213 +73.1 0.575843 +75.9 0.266854 +78 0.11236 +81.3 0.098315 +84.3 0.126404 +86.2 63.286517 +88.9 0.280899 +92.9 0.05618 +94.9 0.05618 +96.9 0.196629 +98.9 1.488764 +102 2.794944 +104 1.629213 +105.2 0.379213 +107.1 0.140449 +109.1 0.098315 +110.8 0.154494 +116.9 0.238764 +123.2 1.109551 +125 39.283708 +135.1 0.800562 +139 0.070225 +143.3 0.070225 +149.4 0.955056 +151.9 0.126404 +166.3 2.134831 +167.4 3.258427 +183.1 0.140449 +184.2 100 + +# SampleName = 1-Methyladenosine +# InChI = InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 +# InChIKey = GFYLSDSUCHVORB-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.67995999998493 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001011110110100011111011110010001000110100001011110001100011101011110111010101111011111111111000000000000000000000000000 +81.7 0.118853 +84.8 0.297133 +95.4 0.059427 +106.1 0.074283 +110.3 0.148566 +114.1 1.084534 +122.4 1.025108 +123.5 0.04457 +127.2 1.708513 +133.1 0.074283 +136.2 0.564552 +139.3 0.311989 +143.3 0.04457 +146.8 0.549695 +147.8 1.233101 +150.2 5.571238 +151.9 0.13371 +161 0.846828 +167.1 0.356559 +170.5 0.04457 +174.5 0.059427 +175 0.118853 +176 0.22285 +182.5 0.08914 +184.3 0.549695 +191.2 0.519982 +193.1 0.059427 +195.6 0.08914 +205.4 0.505126 +206.3 0.08914 +207.1 0.118853 +209.7 0.059427 +220.3 0.118853 +222.2 0.13371 +229.3 0.148566 +247.3 0.103996 +247.7 0.118853 +249.9 0.207993 +264 0.148566 +265.5 2.852474 +282.5 100 + +# SampleName = Digalacturonate +# InChI = InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 +# InChIKey = IGSYEZFZPOZFNC-LKIWRGPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.46463599995423 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000001001001100010000110110010110001010100101000111000000000000000000000000000 +131.1 0.353618 +175 2.705592 +179 0.098684 +193.3 0.740132 +195 0.501645 +238.7 0.041118 +291.1 0.032895 +295.3 0.057566 +309.3 2.039474 +351.4 0.082237 +369.2 100 + +# SampleName = 2-Deoxyribose 5'-phosphate +# InChI = InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1/f/h8-9H +# InChIKey = KKZFLSZAWCYPOC-PYHARJCCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000010000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +59.3 0.097782 +79 0.45224 +93 0.055002 +96.9 7.828638 +130.7 0.042779 +151 0.067225 +152.7 0.18334 +169.1 0.440017 +174.8 0.030557 +177 0.195563 +185.4 0.061113 +195.3 3.526248 +213.2 100 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 125.53485200004388 +# MSLevel = MS2 +# IonizedPrecursorMass = 434 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +81.1 1.683502 +146.3 4.713805 +173.4 1.346801 +187.3 1.010101 +205 1.346801 +261.3 0.673401 +262.9 1.346801 +284.1 3.030303 +290.3 17.845118 +301.4 4.377104 +302.5 16.498316 +375 7.407407 +388.1 91.582492 +417.3 39.057239 +434.3 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +69.3 100 + +# SampleName = MALONIC ACID +# InChI = InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) +# InChIKey = OFOBLEOULBTSOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +57.3 0.100894 +59.2 38.152205 +75.3 1.441338 +102.1 0.122514 +103 100 + +# SampleName = Phosphatidylethanolamine 22:4-22:6 +# InChI = InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23-26,29-32,35-38,47H,3-5,7,9-11,13,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = UFXLSRZZVFZURD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.54 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +248.78 1.451398 +265.27 1.531292 +278.93 1.38482 +283.13 69.906791 +284.01 0.399467 +287.32 4.620506 +301.3 2.370173 +303.25 4.154461 +309.14 0.932091 +313.6 1.83755 +327.06 100 +328.15 11.864181 +330.47 3.195739 +331.12 93.954727 +332.03 12.117177 +354.97 2.969374 +437.36 0.852197 +466.79 0.772304 +510.2 1.398136 +523.98 11.424767 +528.03 48.761651 +528.94 8.548602 +553 1.158455 +629.35 1.238349 +686.52 1.011984 +730.87 1.624501 +736.58 0.852197 +751.54 1.158455 +764.06 56.058589 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0336 0.598958 +114.0101 100 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.04 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +132.0807 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 0.151709 +116.062 0.472323 +143.0728 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 100 +95.1175 0.123308 +144.1009 0.11323 +158.9761 44.961643 +172.9918 17.43079 +193.0957 0.136431 +215.0388 2.011045 +284.0715 71.78619 + +# SampleName = Phosphatidylethanolamine 18:0-18:2 +# InChI = InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- +# InChIKey = CJVLBVKIFVTUPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -299.22908599996845 +# MSLevel = MS2 +# IonizedPrecursorMass = 742.24 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +243.26 0.042631 +259.21 0.099578 +261.09 0.118508 +265.21 0.036268 +279.14 100 +283.14 37.2364 +283.76 0.141255 +307.06 0.091148 +402.32 0.054561 +406.37 0.036268 +457.9 0.82176 +458.51 0.009226 +462.07 1.183487 +476.05 1.117631 +480.08 16.315253 +480.68 0.097192 + +# SampleName = Phosphatidylcholine 16:1-22:6 +# InChI = InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- +# InChIKey = ALJYHFIRPGURAF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +438.43 0.836084 +691.99 1.19912 +772.04 0.638064 +779.85 1.782178 +788.15 100 +801.97 1.265127 +803.34 0.638064 +870.33 0.770077 + +# SampleName = Phosphatidylglyceride 18:1-22:6 +# InChI = InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VGGGUMPTGJTNFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.52 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +249.06 15.419847 +281.06 100 +283.19 33.435115 +283.96 8.931298 +303.14 3.89313 +326.74 11.679389 +327.39 16.641221 +329.2 6.48855 +512.94 11.068702 +759.66 5.19084 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:6 +# InChI = InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = MEWSEYMCACAAEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 772.53 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +226.81 0.275447 +228.98 1.808016 +230.04 0.081515 +231.17 0.184924 +241.16 0.24378 +249.22 0.631154 +259.19 0.361931 +263.09 0.147579 +265.39 0.566837 +266.26 0.168108 +267.18 0.230513 +281.18 3.754929 +283.05 44.078837 +284.02 3.358547 +309.06 0.485814 +327.08 100 +328.07 6.714964 +401.12 1.001056 +402.04 0.803356 +417.32 0.34566 +419.06 0.187381 +444.22 13.98732 +445.41 0.572133 +462.12 87.523791 +463.16 11.410673 +491.05 0.803793 +506.2 0.259068 +507.26 0.209001 +509.12 1.140172 +699.08 0.094455 + +# SampleName = Phosphatidylinositol 18:0-20:5 +# InChI = InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = CZXYESCYMAKGKD-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 883.53 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +256.69 2.493577 +257.3 3.249207 +258.1 1.057881 +283.13 74.520175 +284.31 6.709989 +296.86 13.480429 +297.99 5.07783 +301.28 14.734774 +301.92 5.123168 +419.11 60.148103 +420.14 8.825752 +437.13 3.309657 +489.13 0.967206 +578.91 3.672359 +581.08 100 +582.12 26.824845 +598.95 26.552818 +600 9.687169 +721.24 4.533777 +777.05 1.737948 +793.5 1.904186 +795.98 1.148557 + +# SampleName = Phosphatidylcholine 16:0-20:4 +# InChI = InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- +# InChIKey = YRCYEVIWNSLKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 840.58 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.22 0.03544 +285.19 0.022441 +303.08 1.132572 +438.92 0.030163 +456.91 0.096709 +479.92 0.220693 +695.04 0.099098 +721.37 0.138926 +766.23 100 +781.12 0.82578 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2802439999577 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +55.02 1.38384 +68.998 2.37466 +71.013 0.94002 +79.054 1.43532 +85.029 0.82319 +91.055 32.00537 +95.051 3.04163 +107.05 81.82632 +108.053 2.13026 +109.029 2.70143 +111.045 6.24441 +119.05 36.92927 +120.058 10.11862 +121.029 5.84602 +123.044 4.40466 +131.063 2.28962 +135.044 100 +136.05 12.89615 +141.066 4.73814 +145.06 8.42659 +147.04 1.20524 +151.035 1.49284 +153.066 3.31916 +155.082 5.42972 +157.063 1.77216 +159.078 3.09087 +161.089 1.37489 +165.068 18.16473 +169.064 1.41159 +171.044 1.35788 +173.073 2.79543 +183.079 17.41943 +187.074 2.56714 +193.066 7.12847 +201.09 2.30304 +211.078 8.75559 +212.084 0.92502 +229.087 18.65936 +230.091 1.04454 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.991562 25.632341 +79.957901 9.585042 +80.965744 1.42092 +85.030022 1.094511 +95.952751 61.851173 +96.946472 1.066041 +96.960434 100 +96.97393 0.868545 +101.024536 1.180205 +127.924713 1.028802 +128.933289 0.756311 +138.971313 1.13724 +178.036957 4.378101 +226.988159 1.415551 +259.013519 4.009493 +274.990875 2.918151 +299.07489 1.162118 +420.046967 1.321624 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 306.08 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +99.108154 0.24319 +116.084885 0.27673 +128.138458 10.712959 +129.99765 0.060792 +135.181808 0.116414 +143.119141 11.899684 +145.178619 0.405518 +146.171326 0.942777 +153.181549 0.158565 +160.029449 11.277381 +161.137177 0.064144 +162.119308 0.066778 +166.211349 0.132967 +167.160507 0.993312 +169.089157 0.238147 +170.087936 0.307596 +171.071823 1.500337 +175.149597 0.075291 +177.058517 9.555469 +179.099869 12.794802 +185.15802 1.263854 +187.3302 0.066959 +192.153198 0.141758 +197.256577 1.620895 +210.173218 6.476544 +213.206726 1.99868 +226.29306 0.115886 +228.256287 0.933863 +231.178101 1.13055 +236.241486 0.84577 +242.250549 1.613545 +244.327667 0.085194 +254.126831 100 +272.043976 91.284724 +272.890381 0.06507 +286.497131 0.109972 +287.981873 61.575429 +288.594788 0.172482 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 134.05 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +106.068466 18.690939 +107.039856 100 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 134.05 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +92.014038 12.24024 +107.035416 100 +134.060944 1.267581 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 114.06 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +72.024094 13.002166 +73.002487 1.055124 +90.012138 2.64691 +91.01474 1.315433 +96.568512 0.267611 +99.566833 0.184033 +105.378738 15.137305 +109.953308 14.497167 +138.074005 3.45206 +152.00705 21.237284 +153.339447 0.151137 +156.055984 100 +157.154602 1.001575 +180.08287 51.850587 +181.080032 0.316039 +182.152451 7.064956 +192.056656 1.550107 +198.043655 62.216252 +199.018616 0.562147 +210.12915 3.287999 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 230 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.200001 0.012195 +39.099998 0.02439 +39.400002 0.02439 +39.599998 0.012195 +40.433334 0.073171 +41.285714 0.170732 +43.065079 1.536585 +43.799999 0.012195 +45.074999 0.04878 +45.450001 0.02439 +50.400002 0.012195 +51.083332 0.073171 +51.400002 0.04878 +51.900002 0.012195 +52.299999 0.012195 +52.966667 0.073171 +53.245455 0.134146 +55.087773 8.378049 +57.055262 0.463415 +57.799999 0.012195 +58.200001 0.012195 +58.5 0.012195 +58.799999 0.02439 +61.299999 0.012195 +63.599998 0.012195 +64.25 0.02439 +64.583332 0.073171 +65.129165 0.292683 +67.120408 20.317073 +69.121024 6.902439 +70 0.036585 +71.300003 0.304878 +73 0.02439 +73.199997 0.012195 +75 0.012195 +75.5 0.036585 +77.057017 6.95122 +79.055346 47.902439 +81.106242 54.317073 +83.112852 7.780488 +83.950001 0.02439 +84.300003 0.04878 +85 0.182927 +85.300003 0.146341 +85.699997 0.012195 +87.400002 0.012195 +88.400002 0.02439 +91.056906 50.768293 +93.099779 66.317073 +95.045249 31.317073 +97.045923 2.841463 +97.850002 0.02439 +98.099998 0.012195 +98.400002 0.04878 +99.1 0.170732 +99.5 0.036585 +100.450001 0.02439 +100.900002 0.012195 +101.099998 0.02439 +101.5 0.036585 +102.049999 0.097561 +105.055098 100 +107.042163 54.231707 +109.105652 15.536585 +110.562499 0.097561 +111.203843 0.317073 +112.099998 0.012195 +113.099998 0.036585 +113.699997 0.036585 +115.089188 0.902439 +117.109177 14.085366 +119.064792 45.756098 +121.136019 15.439024 +122.199997 0.109756 +123.038492 3.073171 +124.074999 0.04878 +125 0.121951 +125.800003 0.012195 +126.25 0.02439 +127.268889 0.54878 +129.095225 8.682927 +131.13621 29.536585 +133.127426 21.878049 +135.13671 14.682927 +136 0.04878 +136.199997 0.04878 +137.161292 0.756098 +137.949997 0.02439 +138.75 0.04878 +139.25 0.073171 +139.699997 0.012195 +140.050003 0.02439 +140.300003 0.036585 +143.09012 18.268293 +145.100749 58.646341 +147.156484 71.097561 +149.161429 5.97561 +150.300003 0.012195 +150.600006 0.036585 +151.092592 0.329268 +152.050003 0.02439 +152.800003 0.060976 +153.299998 0.073171 +154 0.085366 +155.12541 1.487805 +157.151715 19.195122 +159.144703 43.97561 +161.134267 67.04878 +162 0.121951 +163.189506 1.97561 +164.5 0.012195 +165.084615 0.317073 +166.050003 0.02439 +166.449997 0.02439 +166.899994 0.060976 +167.100006 0.012195 +167.450005 0.04878 +168.240002 0.121951 +169.125424 1.439024 +171.129942 12.707317 +173.179827 29.5 +173.899994 0.060976 +174.5 0.207317 +175.15 3.219512 +175.899994 0.012195 +177.283334 0.292683 +177.75 0.02439 +178.300003 0.012195 +179 0.04878 +179.399994 0.036585 +179.800003 0.012195 +180.100006 0.012195 +181.150002 0.073171 +181.53333 0.146341 +181.899994 0.109756 +182.189998 0.121951 +183.179999 1.341463 +185.166267 18.292683 +186.172998 1.219512 +187.164822 6.829268 +188 0.097561 +189.201786 1.365854 +190.100006 0.02439 +190.399994 0.036585 +191.344442 0.219512 +192.100006 0.012195 +192.899994 0.012195 +193.150002 0.02439 +193.949997 0.02439 +194.600006 0.012195 +195 0.060976 +195.374996 0.04878 +196.199997 0.02439 +197.21565 1.402439 +199.213117 33.841463 +200.189848 2.402439 +201.168854 1.487805 +202.062588 1.695122 +202.968748 0.195122 +204.699997 0.036585 +205 0.036585 +205.399994 0.012195 +206 0.012195 +207.199997 0.012195 +207.800003 0.02439 +209.150002 0.02439 +210 0.012195 +211.15862 1.414634 +213.263825 10.585366 +215.218248 3.341463 +215.981252 0.195122 +216.5 0.060976 +217.169865 0.890244 +218.349998 0.02439 +219.5 0.012195 +220.600006 0.012195 +220.800003 0.012195 +221.100006 0.012195 +223.399994 0.012195 +223.800003 0.012195 +225.07568 0.45122 +225.355222 0.817073 +226.14348 1.121951 +227.242574 2.463415 +228.364286 0.170732 +228.962498 0.195122 +229.26 0.304878 +230.042104 0.463415 +230.409995 0.121951 +231 0.036585 +231.300003 0.04878 +237.399994 0.012195 +238.199997 0.012195 +238.399994 0.012195 +238.800003 0.012195 +239.071431 0.085366 +239.399994 0.036585 +239.699997 0.04878 +240.284166 1.463415 +241.100006 0.04878 +241.800003 0.036585 +242.100006 0.036585 +242.399999 0.036585 +243.100006 0.097561 +243.699997 0.02439 +244.118182 0.134146 +244.600006 0.012195 +245.183332 0.585366 +246 0.012195 +251.100006 0.012195 +252 0.012195 +252.399994 0.012195 +252.949997 0.195122 +253.299999 0.292683 +254.5 0.146341 +255.34879 20.646341 +256.299988 0.02439 +256.600006 0.036585 +257.200012 0.060976 +258.200001 0.329268 +258.700012 0.036585 +270.700012 0.012195 +271.100006 0.036585 +271.399994 0.02439 +271.899994 0.012195 +272.100006 0.012195 +272.299988 0.02439 +272.600006 0.036585 +273.225896 1.365854 +288.5 0.012195 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +65.0135 44.654301 +67.0292 18.00914 +92.0244 100 +109.0509 8.484946 +119.0353 65.533871 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0385 10.48383 +91.0417 0.126696 +92.0494 25.942515 +104.0495 0.381067 +105.0572 0.207725 +106.0651 3.361865 +107.0729 1.831027 +110.06 18.697755 +170.9676 100 +185.9912 1.644461 + +# SampleName = Phosphatidylcholine 18:0-18:2 +# InChI = InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- +# InChIKey = BHAATSGDDOXMJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.25 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.18 0.823807 +283.2 0.332441 +415.32 0.035466 +419.03 0.068458 +508.22 0.164921 +699.63 0.048378 +770.14 100 +770.92 0.111177 +784.59 0.06523 +785.2 0.585733 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-20:4 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32- +# InChIKey = BLFJXWVGBRMOTJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.79 19.966653 +303.05 100 +304.06 7.12797 +333.1 20.675281 +434.65 4.501876 +472.58 2.751146 +477.48 2.084202 +494.29 52.938724 +495.09 5.585661 +611.37 4.418508 + +# SampleName = Phosphatidylethanolamine lyso 16:0 +# InChI = InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) +# InChIKey = CKPBBEOJHAPPBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.28 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +139.82 0.054883 +153 0.094989 +195.94 2.327994 +213.9 1.607582 +236.98 0.00965 +255.06 100 +274.62 0.026537 +391.05 0.332614 +391.92 0.02322 +407.59 0.014776 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-18:2 +# InChI = InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- +# InChIKey = LJTFYNCGYVJVFV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.59 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.12 100 +280.11 22.674783 +431.33 0.913079 +476.25 6.678006 +494.28 36.800645 +495.18 8.08343 +536.86 0.599767 +592.03 1.459135 +592.79 0.841465 +630.55 0.957837 +674.15 2.049951 +697.21 0.653478 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-22:6 +# InChI = InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34- +# InChIKey = CQIPPLYYEQYRAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.59 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.6 2.097291 +251.57 2.12642 +283.09 50.77192 +285.2 3.582872 +286.33 10.02039 +327.17 40.897174 +328.22 11.069036 +329.24 64.899505 +330.12 2.097291 +431 5.505389 +433.22 2.097291 +473.98 4.57326 +476.29 9.787358 +492.08 20.011652 +493.11 3.903292 +494.18 100 +495.31 18.118264 +517.94 3.582872 +639.51 2.592485 +640.48 2.825517 +680.56 1.951646 +721.53 3.903292 +722.44 2.272065 +729.29 4.893679 +730.16 16.603554 +743.33 3.582872 +744.49 5.738421 +785.56 11.884649 +804.72 1.951646 + +# SampleName = Phosphatidylcholine 14:0-20:3 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h20-21,23,25,29,31,40H,6-19,22,24,26-28,30,32-39H2,1-5H3/b21-20-,25-23-,31-29- +# InChIKey = BYFLSLXMNRHKEZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.55 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.14 1.389552 +282.2 0.378245 +305.13 0.828157 +328.2 0.780379 +388.88 0.6251 +652.7 1.266125 +726.19 0.537506 +733.59 0.270744 +738.16 0.780379 +740.24 100 +740.96 0.433986 +750.64 0.342411 +755.14 0.668896 +764.17 66.515369 +765.44 0.633063 +786.59 0.318522 + +# SampleName = Phosphatidylethanolamine lyso 20:5 +# InChI = InChI=1S/C25H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h4-5,7-8,10-11,13-14,16-17,24,27H,2-3,6,9,12,15,18-23,26H2,1H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16- +# InChIKey = UNILCTDPRMGSDM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.6133140000297317 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.26 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010100101101100100011101011111000101110000011100111111111110010000000000000000000000000000 +203.25 1.064014 +214.04 4.126298 +223.12 0.873702 +257.04 21.764706 +258.28 1.16782 +301.06 100 +302.07 6.963668 +333.67 0.67474 +356.15 0.67474 +357.04 2.958478 +369.23 1.211073 +407.08 0.683391 +415.84 2.214533 +416.48 0.916955 +418.2 0.821799 +437.68 2.897924 +439.08 0.977509 + +# SampleName = Phosphatidylethanolamine lyso 22:6 +# InChI = InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- +# InChIKey = TWBVHOYVCUOMJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 524.28 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011100111111111110010000000000000000000000000000 +151.03 0.050194 +177.03 0.695692 +181.03 0.100389 +184.96 0.100389 +189 0.267033 +190.89 3.931214 +191.68 0.042163 +195.93 0.626424 +202.97 0.366418 +204.98 0.15761 +213.93 3.72341 +214.84 0.061237 +217.19 0.089346 +218.96 0.095369 +229.02 2.779758 +239.72 0.07228 +245.39 0.09035 +249.05 1.0852 +253.03 0.173672 +254.37 0.231897 +255.48 0.095369 +283.17 44.637748 +284.4 0.089346 +325.44 0.078303 +327 100 +327.98 1.414474 +346.43 0.101392 +381.72 0.089346 +424.02 0.185719 +440.99 0.186723 +441.6 0.089346 +463.57 0.286107 +503.47 0.123478 +504.79 0.144559 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 16:0 +# InChI = InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ +# InChIKey = LULXDGNUFGVYDS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.3487580000155504 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.28 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +139.79 15.303119 +195.8 100 +206.83 2.413184 +239.29 29.017069 +331.72 4.384932 +350.84 1.58917 +353.4 4.002354 +354.07 1.648028 +354.69 1.736315 +375.03 48.381401 +376.12 15.185403 +393.22 6.06239 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:0 +# InChI = InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ +# InChIKey = RGAPGIRIYHJSJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.6488859999840315 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.31 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +195.89 100 +196.97 6.322282 +260.2 4.356207 +267.14 22.552043 +366.49 2.31303 +381.77 5.975328 +382.7 7.401696 +401.01 3.315343 +403.09 55.435621 +404.12 9.136469 +404.97 10.717039 +422.13 3.08404 + +# SampleName = Phosphatidylcholine 15:0-16:0 +# InChI = InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 +# InChIKey = LLHISNQVRRYJGL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.56 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +256.95 1.495127 +283.13 3.831264 +301 1.882259 +303.34 1.722066 +513.97 0.667468 +697.12 1.348285 +704.23 100 +705.37 1.121346 + +# SampleName = Phosphatidylcholine 15:0-20:5 +# InChI = InChI=1S/C43H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,24,26,30,32,41H,6-9,11,13-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b12-10-,18-16-,22-21-,26-24-,32-30- +# InChIKey = MFZQMCRGTGNKQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 824.54 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +330.29 0.664593 +483.96 2.672511 +539.92 1.484729 +618.95 0.848416 +750.06 100 +751.25 3.66233 +764.07 2.870475 +780.95 2.248303 +793.84 2.276584 + +# SampleName = Phosphatidylcholine 16:1-16:1 +# InChI = InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26-29,38H,6-25,30-37H2,1-5H3/b28-26-,29-27- +# InChIKey = SOUQZYYFGDCZOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.56 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +249.17 2.296793 +279.05 5.950783 +280.2 5.249814 +281.17 7.889635 +282.92 9.291573 +284.09 3.982103 +285.18 6.442953 +327.09 15.540641 +328.01 17.479493 +328.74 5.398956 +425.27 1.953766 +459.5 4.966443 +475.95 2.117823 +477.13 10.231171 +478.08 5.607755 +706.81 3.34079 +714.09 100 +715.11 2.237136 +738.12 8.113348 +738.76 2.087994 + +# SampleName = Phosphatidylglyceride 16:0-18:2 +# InChI = InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37-38,41-42H,3-19,21,23-25,27,29-36H2,1-2H3,(H,45,46)/b22-20-,28-26- +# InChIKey = SHHLVVJXLWXVNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 745.50 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +226.86 0.668468 +255.1 38.657374 +256.06 3.456123 +259.21 8.960319 +279.09 100 +280.09 11.406628 +287.08 1.536055 +301.16 1.464941 +303.1 43.763334 +326.97 2.005405 +369.23 1.066705 +390.75 5.0064 +392.28 0.896032 +415.05 3.669464 +417.17 3.925473 +441.93 2.759209 +442.62 0.824918 +460.16 17.280614 +465.18 4.636609 +483.29 12.288437 +484.12 3.59835 +488.97 1.976959 +655.67 3.825914 +671.05 0.739582 +680.71 8.462523 +682.28 0.668468 + +# SampleName = Phosphatidylglyceride 18:1-18:1 +# InChI = InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39-40,43-44H,3-26,31-38H2,1-2H3,(H,47,48)/b29-27-,30-28- +# InChIKey = VCGWKVSKEWOYEM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 773.53 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +266.76 1.642562 +267.38 0.475207 +281.21 100 +282.09 16.188017 +283.2 5.030992 +294.84 0.52686 +327.24 2.097107 +342.45 3.491736 +417.11 1.415289 +417.9 2.809917 +491.21 6.06405 +509.92 0.588843 +550.87 1.157025 +624.95 1.229339 +629.74 0.826446 + +# SampleName = Phosphatidylcholine 15:0-22:6 +# InChI = InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,34-32- +# InChIKey = GEINPYKZLFHHIL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 850.56 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +302.62 0.237807 +327.03 0.554135 +740.09 0.75829 +762.83 0.316328 +765.36 0.114416 +776.14 100 +790.34 1.377485 +791.07 1.157626 +791.79 0.715664 + +# SampleName = Phosphatidylglyceride 18:1-20:4 +# InChI = InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = ITIOHRDVKOPUBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 795.52 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +259.47 8.278581 +260.13 2.847131 +281.04 84.318879 +282.17 4.380201 +303.06 100 +304.29 2.584319 +447.02 2.847131 +452.07 5.081034 +488.91 2.890933 +491.21 3.328953 +509.16 7.095926 +530.98 8.278581 +568.24 5.562856 +630.31 3.066141 +668.74 8.891809 +676.36 6.263688 +730.66 62.242663 +731.81 19.973719 +777.14 2.102497 + +# SampleName = Phosphatidylglyceride 18:0-18:2 +# InChI = InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- +# InChIKey = AOWDUWHTDPWHIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 773.53 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +279.13 100 +280.11 11.340428 +283.15 57.09986 +284.2 3.557992 +326.94 1.451145 +329.24 1.397399 +415.84 0.601956 +417.12 1.332903 +419.14 22.369128 +423.39 0.601956 +436.67 0.677201 +489.05 1.580135 +493.07 14.586692 +493.95 6.277545 +507.07 1.569386 +511.18 17.703966 +512.1 1.031925 +625.68 1.762872 +699.23 0.54821 +700.17 1.698377 + +# SampleName = Phosphatidylcholine 15:0-18:2 +# InChI = InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,39H,6-21,23,25-27,29,31-38H2,1-5H3/b24-22-,30-28- +# InChIKey = OKOJVIBHOSGPIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.56 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +278.2 0.461073 +415.23 0.38716 +466.35 0.404759 +657.6 0.439955 +716.21 0.144305 +728.08 100 +728.7 1.668309 +729.54 0.383641 +740.89 0.408278 +742.11 1.671829 +743.07 1.890046 + +# SampleName = Phosphatidylcholine 15:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- +# InChIKey = CLOJCJSOXWBGTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.56 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +418.98 0.347603 +543.99 0.408586 +707.25 0.207342 +752.11 100 +753.23 3.067447 +765.28 0.872058 +766.44 3.92121 +767.15 0.597634 + +# SampleName = Phosphatidylcholine 16:0-16:1 +# InChI = InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,38H,6-26,28,30-37H2,1-5H3/b29-27- +# InChIKey = QAFBBWZLSNOQGW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.56 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +231.02 0.060075 +253.15 0.547563 +255.15 0.045682 +281.2 1.595129 +282.18 0.464333 +283.25 0.228412 +284.86 0.586987 +307.24 0.063204 +327.32 0.155821 +328.27 0.392368 +329.08 2.828553 +329.79 0.060701 +390.75 0.035044 +420.06 0.038799 +460.23 0.07134 +478.06 0.740931 +479.21 0.176472 +480.24 0.042553 +506.05 0.056321 +526.11 0.165833 +526.95 0.152066 +564.97 0.056321 +708.2 0.088236 +716.18 100 +716.92 0.108261 +731.15 0.790368 + +# SampleName = Phosphatidylglyceride 18:2-22:6 +# InChI = InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = QVDNNCVPBKNHNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 817.50 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +257.93 2.49274 +279.06 100 +280.16 5.058083 +283.09 47.483059 +284.33 2.226525 +300.72 1.137464 +303.82 1.669894 +305.43 3.460794 +327.11 28.969022 +327.79 2.202323 +507.07 7.623427 +536.93 1.25847 +554.99 1.815102 +644.19 3.146176 +729.24 1.936108 +743.17 1.96031 +760.09 5.54211 +785.49 6.07454 + +# SampleName = Phosphatidylglyceride 20:3-22:6 +# InChI = InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = QVNMBAKBHHJIRP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407059999390185 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.52 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +283.23 12.765037 +301.17 8.135006 +305.09 100 +306.4 10.601471 +327.23 34.66032 +328.04 12.418866 +513.08 2.250108 +536.99 5.235829 +556.57 5.192557 +560 2.466465 +732.95 12.245781 + +# SampleName = Phosphatidylcholine alkyl 18:1-16:0 +# InChI = InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- +# InChIKey = ITFYCOXGRQISEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.61 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.25 1.172024 +283.23 0.237802 +297.14 0.454372 +326.91 0.433139 +329.28 0.382182 +438.87 0.55204 +491.9 0.428893 +540.99 0.675188 +543.69 0.356703 +717.06 0.526562 +722.65 0.526562 +730.17 100 +730.86 1.133806 +745.64 0.501083 + +# SampleName = Phosphatidylcholine 16:0-20:4 +# InChI = InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- +# InChIKey = YRCYEVIWNSLKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 840.58 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.22 0.03544 +285.19 0.022441 +303.08 1.132572 +438.92 0.030163 +456.91 0.096709 +479.92 0.220693 +695.04 0.099098 +721.37 0.138926 +766.23 100 +781.12 0.82578 + +# SampleName = Phosphatidylcholine 16:0-16:0 +# InChI = InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 +# InChIKey = KILNVBDSWZSGLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.57 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +251.42 0.029373 +255.15 0.751699 +283.08 0.751212 +283.91 0.035702 +285.04 0.147192 +286.42 0.031645 +303.17 0.34177 +309.04 0.031321 +329.13 0.835762 +330.29 0.108406 +391.24 0.029373 +480.22 0.172346 +506.22 0.051931 +647.28 0.054203 +718.16 100 +718.86 0.261277 +733.19 0.24018 +742.2 0.019799 +775.34 0.033593 + +# SampleName = Phosphatidylglyceride 22:6-22:6 +# InChI = InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XACKZSRNTPEYBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 865.50 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101000100001101011111000101110000011110011110101100010000000000000000000000000000 +283.24 63.41412 +284.01 6.933614 +327.18 100 +328.05 11.359326 +465.09 1.812434 +525.03 1.09589 +536.89 3.877766 +554.85 7.96628 +556.11 5.816649 +627.21 2.381454 +815.67 1.812434 + +# SampleName = Phosphatidylglyceride 22:6-22:5 +# InChI = InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XHLZURIDNJOINR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 867.52 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +282.76 13.751375 +285.07 49.944994 +326.99 35.093509 +329 100 +464.54 5.720572 +540.1 9.460946 +557.14 9.460946 + +# SampleName = Phosphatidylglyceride 22:6-22:4 +# InChI = InChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,12,14-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = NKQMVGLKBUHTCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 6.190641999978652 +# MSLevel = MS2 +# IonizedPrecursorMass = 869.54 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +283.24 12.222222 +327.16 46.419753 +331.11 100 +758.49 13.45679 +759.34 7.901235 +781.22 5.802469 + +# SampleName = Phosphatidylinositol 18:1-18:2 +# InChI = InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,37,40-45,48-52H,3-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = YWXCZYNZOLHDAW-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.53 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.86 6.16813 +255.11 0.935656 +255.95 0.654959 +259.03 2.821362 +279.09 23.549734 +281.06 96.11343 +282.19 20.649201 +296.97 20.059018 +297.85 0.986037 +304.27 2.375126 +315 3.037282 +327.25 0.532604 +391.01 1.151576 +392.08 1.19476 +393.1 0.777314 +415.05 8.291349 +417.01 74.888441 +418.05 9.018281 +434.99 2.195192 +481.24 0.532604 +523.6 0.48942 +553.16 1.237944 +553.92 0.928458 +554.99 2.677415 +577.11 19.663164 +578.37 16.791421 +579.13 100 +580.03 23.038722 +580.68 0.158342 +595.14 5.649921 +597.2 22.491723 +598.17 4.59191 +695.23 0.424644 +696.27 0.575788 +749.24 0.575788 +767.12 0.777314 +783.59 2.187995 +785.01 0.849287 +838.97 0.575788 +849.83 1.525838 + +# SampleName = Phosphatidylinositol 18:0-20:4 +# InChI = InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = QTBZDDLLDFZGQX-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.55 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.36 0.172141 +259.22 1.416685 +283.09 76.529859 +284.21 11.494287 +296.97 20.46741 +298.01 0.381062 +303.04 28.292857 +304.05 2.138606 +314.95 4.652501 +315.59 0.269437 +419 75.037261 +420.11 4.959788 +437.11 3.660286 +438.91 8.378649 +439.91 3.281791 +456.86 0.447993 +581.1 100 +582.2 15.498427 +599.01 30.519779 +600.14 6.339051 +601.01 24.738207 +602.17 1.72162 +619.21 3.15306 +723.17 1.173764 + +# SampleName = Phosphatidylinositol 16:0-18:1 +# InChI = InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = IBBOEPTXNHPBRH-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.53 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.78 17.517606 +255.18 43.463908 +256.19 6.227993 +281.19 25.748239 +282.17 4.027289 +296.83 14.854754 +391.02 39.392606 +392.21 16.505282 +417.06 10.387324 +418.24 2.838908 +421.83 2.332746 +437.35 3.323063 +553.07 100 +554.03 16.857394 +571.19 29.401408 +572.01 1.078345 +579 17.517606 +579.6 3.279049 +580.23 3.34507 +597.22 3.455106 +745.14 3.169014 +748.14 19.168134 +749.46 3.851232 + +# SampleName = Phosphatidylinositol 17:0-20:4 +# InChI = InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 +# InChIKey = DFLHJZQZIPIWSG-SDOAWKPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 871.53 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.07 5.078597 +259.86 2.095929 +269.1 40.326481 +270.12 6.69085 +284.13 1.309956 +296.82 23.619508 +303.1 12.555421 +315.16 0.967352 +403.33 3.345425 +405.03 51.551794 +406.02 6.670697 +422.55 2.116082 +439.12 4.735994 +456.87 2.095929 +567.03 66.062072 +568.01 8.686014 +585.15 14.772269 +586.29 5.562273 +601.12 19.649335 +602.02 6.227328 +618.84 1.410721 +666.62 1.189037 +709.2 3.002821 +789.16 100 + +# SampleName = Phosphatidylinositol 16:0-22:6 +# InChI = InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = FPHAZHKZJQOPBU-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 881.52 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +255.12 22.256098 +256.13 1.275971 +283.33 4.1215 +296.88 12.240289 +316.02 1.106594 +327.28 4.539295 +328.14 0.790425 +391.01 33.931798 +392.15 4.415086 +409.36 1.546974 +450.21 1.671183 +462.93 7.113821 +463.97 3.816621 +553.13 100 +554.12 4.968383 +570.94 28.963415 +572.11 3.026197 +625.03 15.368112 +626.04 2.021229 +643.22 3.319783 +793.82 1.817977 +794.66 1.355014 +845.12 1.038844 + +# SampleName = Phosphatidylcholine 16:1-18:3 +# InChI = InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h18,20,23,25,28-31,40H,6-17,19,21-22,24,26-27,32-39H2,1-5H3/b20-18-,25-23-,30-28-,31-29- +# InChIKey = XIVMVZLGWNNXST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.54 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +277.26 2.751855 +303.12 1.292175 +304.03 1.172529 +449.42 1.244317 +496.96 2.189519 +500.16 1.244317 +711.8 0.634123 +724.27 1.43575 +738.06 100 +753.42 0.502513 +761.87 1.794688 +762.59 6.197655 +770.1 0.969131 +780.31 2.548457 + +# SampleName = Phosphatidylethanolamine 16:0-18:2 +# InChI = InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- +# InChIKey = JXRDSKPCJNWQEG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -277.9289579999613 +# MSLevel = MS2 +# IonizedPrecursorMass = 714.23 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +237.47 0.034705 +243.07 0.09891 +255.07 29.254892 +261.08 0.584783 +279.08 100 +279.7 0.362936 +378.09 0.030033 +391.19 0.133615 +414.95 0.067942 +434.17 0.561023 +452.08 13.692541 +458.04 0.544872 +475.61 0.362803 +476.26 1.170634 + +# SampleName = Phosphatidylethanolamine 16:0-18:1 +# InChI = InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- +# InChIKey = RECBGBLFDMTQRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 716.52 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +213.98 0.06288 +237.21 0.055482 +255.07 28.283009 +255.98 0.315632 +281.08 100 +282.11 1.215062 +391.15 0.139939 +416.92 0.037605 +434.06 1.226775 +452.09 11.286325 +452.84 0.192339 +460.17 0.815589 +478.12 1.642275 +479.54 0.16583 +603.07 0.059798 + +# SampleName = Phosphatidylinositol 18:0-20:5 +# InChI = InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = CZXYESCYMAKGKD-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 883.53 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +256.69 2.493577 +257.3 3.249207 +258.1 1.057881 +283.13 74.520175 +284.31 6.709989 +296.86 13.480429 +297.99 5.07783 +301.28 14.734774 +301.92 5.123168 +419.11 60.148103 +420.14 8.825752 +437.13 3.309657 +489.13 0.967206 +578.91 3.672359 +581.08 100 +582.12 26.824845 +598.95 26.552818 +600 9.687169 +721.24 4.533777 +777.05 1.737948 +793.5 1.904186 +795.98 1.148557 + +# SampleName = Phosphatidylinositol 18:0-20:3 +# InChI = InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = IVPVQEZYLVFIGH-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 887.56 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.76 0.208583 +261.19 0.877274 +265.41 0.346615 +275.2 0.322076 +279.03 0.207049 +283.13 61.827858 +284.27 6.041226 +287.35 0.762247 +296.9 16.905923 +302.51 0.504586 +305.17 30.045091 +306.23 3.519831 +314.97 1.768351 +418.99 67.703445 +420.04 4.740652 +437.21 4.334223 +437.94 0.322076 +440.98 8.700653 +442 1.418668 +459.05 0.932487 +507.3 0.322076 +581.01 100 +582.2 15.238796 +599.14 22.870464 +600.18 0.661023 +603.03 24.4333 +603.95 2.808196 +621.15 3.05052 +725.43 0.265329 + +# SampleName = Phosphatidylserine 18:0-20:4 +# InChI = InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = AENVCOSUVDLDFA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.53 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.15 0.077454 +265.32 0.05138 +283.08 6.244632 +284.12 2.007669 +303.1 1.621933 +304.14 0.320552 +419.12 20.111196 +420.2 2.603528 +437.04 3.671779 +438.81 3.540644 +439.88 0.651074 +457.3 0.099693 +523.85 0.130368 +525.31 0.141871 +723.09 100 +724.07 24.578221 +724.84 0.015337 +758.42 0.280675 +763.09 0.069018 +765.67 0.044479 + +# SampleName = Sphingomyelin d18:1-C18:0 +# InChI = InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 +# InChIKey = LKQLRGMMMAHREN-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 789.61 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +269.18 0.201427 +283.2 1.833143 +327.23 1.117999 +420.01 0.201427 +480.16 0.435645 +680.6 0.104617 +699.77 0.123355 +700.82 0.167075 +701.7 0.148338 +715.3 100 +716.09 0.281061 +730.36 0.619896 +731.25 0.510594 +747.17 0.148338 + +# SampleName = Phosphatidylcholine 16:0-20:3 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- +# InChIKey = XWDUIGPTBYOBBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.17 0.191747 +279.32 0.037089 +305.17 0.610392 +386.43 0.02618 +391.17 0.076844 +462.32 0.020847 +479.95 0.132357 +696.99 0.066421 +715.29 0.038543 +768.13 100 +783.08 0.485792 +783.69 0.011636 +792.04 0.618149 +792.72 0.024241 + +# SampleName = Phosphatidylinositol 18:1-22:6 +# InChI = InChI=1S/C49H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = HJWMMUBGTHVMFN-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 907.53 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.89 8.826125 +281.22 70.829656 +282.29 9.17917 +284.12 7.01677 +297 6.443071 +314.92 4.104148 +327.08 14.563107 +417.05 44.130627 +418.07 21.80053 +435.22 4.060018 +462.9 14.739629 +491.05 7.149162 +491.91 3.883495 +509.31 6.134157 +579.02 100 +580.14 25.286849 +597.07 8.252427 +625.17 40.688438 +626.28 8.031774 +786.05 4.060018 +795.43 3.353928 +819.23 8.517211 +820.1 71.84466 +890.84 7.0609 + +# SampleName = Phosphatidylcholine 16:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = IESVDEZGAHUQJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 864.21 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.18 0.097604 +283.03 0.145777 +327.15 0.418281 +390.99 0.0329 +480.34 0.094539 +790.07 100 +790.78 0.444557 +805.05 0.820358 + +# SampleName = Phosphatidylinositol alkyl 16:1-22:6 +# InChI = InChI=1S/C47H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,29-32,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-28,33-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,26-24-,31-29-,32-30-/t40?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = HJZVPFAZKUHWMN-JRMLCREYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -23.638597999934063 +# MSLevel = MS2 +# IonizedPrecursorMass = 865.50 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000010011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.24 63.41412 +284.01 6.933614 +327.18 100 +328.05 11.359326 +465.09 1.812434 +525.03 1.09589 +536.89 3.877766 +554.85 7.96628 +556.11 5.816649 +627.21 2.381454 +815.67 1.812434 + +# SampleName = Phosphatidylcholine 16:1-20:4 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- +# InChIKey = QSBABJGBCMSZOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.01 0.175751 +283.28 0.301288 +303.1 0.291245 +405.53 0.243541 +487.98 0.218434 +500.04 0.5147 +764.12 100 +764.76 0.456953 +779.12 0.301288 + +# SampleName = Phosphatidylinositol lyso 16:0 +# InChI = InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 +# InChIKey = NUDRHGDMWNFXMD-PYXWJOJKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.1123619999580114 +# MSLevel = MS2 +# IonizedPrecursorMass = 571.29 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +223 4.666273 +240.86 34.967513 +255.1 100 +256.09 19.078559 +268.82 4.311872 +304.54 8.919079 +315.04 88.245718 +345.86 5.25694 +391.07 37.74365 +409.2 4.90254 +414.55 5.906675 +426.93 14.589486 +429.14 15.711754 +473.79 8.269344 +488.67 17.365623 +510.5 21.736562 +513.22 4.90254 +528.2 8.505611 + +# SampleName = Phosphatidylcholine 16:0-22:5 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = MWXAIAMSOXOQJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +698.31 0.317611 +792.12 100 +847.89 0.355534 + +# SampleName = Phosphatidylcholine 16:1-18:1 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- +# InChIKey = QNRBHVUJSHOYGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.58 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.73 2.303308 +325.23 0.82261 +327.11 2.109407 +327.95 0.423057 +504.23 1.175157 +506.01 0.22328 +742.16 100 +757.26 1.844997 +766.47 1.42194 + +# SampleName = Phosphatidylcholine 16:1-20:5 +# InChI = InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,30-33,42H,6-9,11,13-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,32-30-,33-31- +# InChIKey = CRYGVKXXJSFPAW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.54 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.3 3.892467 +479.65 2.156259 +494.32 9.773173 +669.53 2.156259 +749.28 2.464296 +762.08 100 +762.77 0.812097 +776.03 2.464296 +778.44 7.924951 +786.35 6.41277 +810.63 1.680202 + +# SampleName = Phosphatidylethanolamine 15:0-20:4 +# InChI = InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h13,15,18-19,21,23,27,29,38H,3-12,14,16-17,20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b15-13-,19-18-,23-21-,29-27- +# InChIKey = LXBLQTXTKDXBMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.49 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +206.16 4.615834 +241.27 20.274613 +242.16 2.132632 +255.44 1.665206 +259.02 6.397897 +303.12 100 +304.13 4.469763 +438.05 19.515045 +523.86 1.665206 +581.02 1.489921 +611.08 1.811277 + +# SampleName = Phosphatidylserine 16:0-20:4 +# InChI = InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,38-39H,3-12,14,16-17,20-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = SPHVTAIQBHDJQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 42.241801999921336 +# MSLevel = MS2 +# IonizedPrecursorMass = 782.54 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.07 4.334193 +279.83 0.557452 +281.15 26.562609 +282.07 4.724409 +302.91 1.679325 +321.14 100 +322.08 17.253153 +390.94 5.581493 +392.14 0.271758 +410.04 0.585325 +419.16 0.661975 +439.05 0.348408 +460.35 0.661975 +477.96 8.619608 +478.88 0.808306 +500.07 0.515644 +546.89 0.425057 +695.14 36.701275 +696.24 12.305763 +724.67 0.432026 +749.6 0.940701 +761.9 0.60623 + +# SampleName = Phosphatidylethanolamine 16:0-16:1 +# InChI = InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,35H,3-23,25,27-34,38H2,1-2H3,(H,41,42)/b26-24- +# InChIKey = NJQOUKFMDSLWNH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.721105999962674 +# MSLevel = MS2 +# IonizedPrecursorMass = 688.50 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.32 2.223427 +253.12 100 +254.11 5.845987 +255.18 42.299349 +256.12 7.581345 +377.89 1.214751 +432.28 1.876356 +435.18 0.986985 +449.14 1.030369 +451.25 1.409978 +452.24 12.537961 +456.39 0.780911 +464.07 1.279826 +590.5 0.911063 +599.29 0.726681 +617.64 1.475054 +668.95 1.214751 + +# SampleName = Phosphatidylserine 22:6-22:6 +# InChI = InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RJCZACBLQGCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.50 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +327.04 3.871472 +462.89 20.517684 +481.01 0.803302 +791.01 100 +791.87 1.684704 +792.53 1.729332 + +# SampleName = Sphingomyelin d18:1-C23:1 +# InChI = InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h34,36-37,39,44-45,49H,6-33,35,38,40-43H2,1-5H3,(H-,47,50,51,52)/b36-34-,39-37+/t44-,45+/m1/s1 +# InChIKey = DAOFAZSSTHCXTO-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.68 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +278.27 0.672605 +284.15 0.518088 +420.07 1.526995 +431.41 1.317942 +449.89 0.627159 +546.47 0.727141 +547.68 1.136157 +652.58 0.518088 +770.42 0.36357 +771.36 3.190329 +783.31 100 +798.45 1.908744 + +# SampleName = Sphingomyelin d18:0-C18:0 +# InChI = InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 +# InChIKey = JCELSEVNSMXGKA-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.63 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +283.46 1.520913 +285.02 2.281369 +301.39 1.409081 +442.76 3.176023 +480 1.699843 +504.49 1.655111 +627.4 1.677477 +717.28 100 +718.09 1.073585 +730.72 4.450906 +748.16 3.62335 + +# SampleName = Sphingomyelin d18:0-C24:1 +# InChI = InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37,45-46,50H,6-34,36,38-44H2,1-5H3,(H-,48,51,52,53)/b37-35-/t45-,46+/m1/s1 +# InChIKey = UFBQIFQQHQOQTC-LYINUXIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 873.71 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +723.37 8.994004 +782.93 30.379747 +799.41 100 +814.28 3.797468 + +# SampleName = Phosphatidylcholine 17:1-18:2 +# InChI = InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,29-32,41H,6-23,25,27-28,33-40H2,1-5H3/b26-24-,31-29-,32-30- +# InChIKey = FNRBLPPAKRRBCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 828.58 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.56 0.241287 +391.14 0.542151 +392.34 0.458743 +463.19 0.220435 +517.97 1.280906 +590.28 0.372356 +682.93 0.506405 +741.22 0.172773 +742.16 0.62258 +754.16 100 +755.01 2.100089 +769.36 1.382186 +778.27 0.723861 + +# SampleName = Phosphatidylethanolamine 16:1-22:6 +# InChI = InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- +# InChIKey = ZJBSZOUPRJVSRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.49 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.19 4.501682 +249.11 1.960784 +253.04 66.88711 +254.2 10.691496 +256.83 0.348068 +275.04 0.377074 +279.13 0.684534 +281.19 0.440886 +283.16 43.160459 +284.07 6.578489 +300.94 4.089802 +303.24 0.783153 +325.06 0.440886 +327.09 100 +328.09 13.412229 +389.2 0.603318 +432.18 1.746142 +433.32 0.440886 +450.05 58.463859 +451.18 3.068801 +463.14 0.243648 +466.13 0.800557 +474.03 0.574313 +475.81 0.701938 +476.84 0.278455 +484.3 0.469892 +505.99 1.090614 +524.18 2.80775 +525.04 0.40608 +640.49 0.823761 +678.49 0.574313 +686.43 0.440886 +718.68 0.377074 +740.84 0.539506 + +# SampleName = Phosphatidylcholine 16:1-18:2 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- +# InChIKey = XSSJXFBQZLYYFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.34 0.166904 +255.18 0.119372 +279.15 1.300665 +283.07 0.085883 +285.29 0.03673 +305.12 0.220919 +306.42 0.246305 +308.2 0.064277 +327.03 0.703267 +327.95 0.346232 +388.93 0.051854 +503.37 0.126394 +505.24 0.048073 +669.31 0.052934 +727.96 0.109109 +740.14 100 +740.9 0.355955 +754.94 0.428874 +755.63 0.045372 +764.2 0.166364 + +# SampleName = Phosphatidylserine 19:0-22:6 +# InChI = InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = KQUCBTRVYDUHMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.54 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.14 0.046476 +303.21 0.749814 +384.96 0.050607 +433.22 0.113608 +450.69 0.173511 +463.23 0.085723 +480.15 0.238577 +501.84 0.091919 +746.84 0.074362 +761.27 1.718582 +766.12 100 +767.03 0.252004 +774.11 0.862389 + +# SampleName = Sphingomyelin d18:0-C20:0 +# InChI = InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m1/s1 +# InChIKey = UGRZESKDAPEULH-HLFYWILQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.66 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +737.58 4.072682 +738.42 3.16416 +745.32 100 +759.71 2.600251 + +# SampleName = Phosphatidylcholine 16:1-22:6 +# InChI = InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- +# InChIKey = ALJYHFIRPGURAF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.07 0.431 +419.01 0.476509 +446.92 0.208807 +763.82 0.20613 +780.25 0.414938 +784.5 0.174006 +788.12 100 +802.41 0.128497 +803.1 0.219515 + +# SampleName = Phosphatidylcholine 17:0-20:4 +# InChI = InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,22-23,26,28,32,34,43H,6-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b18-16-,23-22-,28-26-,34-32- +# InChIKey = YGNXCWOMJZJVBI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.59 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +269.67 0.162204 +303.13 1.701811 +305.19 0.159545 +438.01 0.385567 +715.51 0.295158 +772.43 0.40418 +780.1 100 +792.07 0.146249 +793.38 0.263249 +794.1 1.172654 +795.06 0.188795 + +# SampleName = Sphingomyelin d18:2-C22:0 +# InChI = InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b30-28+,38-36+/t43-,44+/m1/s1 +# InChIKey = UCLWWTCDZKLHGY-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.66 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +680.2 0.172236 +761.6 0.512401 +769.34 100 +770.02 0.551154 +784.02 1.459697 +799.33 0.525319 +825.87 0.198071 + +# SampleName = Sphingomyelin d18:1-C17:0 +# InChI = InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m1/s1 +# InChIKey = YMQZQHIESOAPQH-RGULYWFUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 775.60 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +302.24 3.831837 +329.06 6.262317 +330.12 2.693234 +630.72 3.06547 +701.21 100 +702.14 2.824611 +743.14 1.970659 + +# SampleName = Sphingomyelin d18:1-C16:0 +# InChI = InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 +# InChIKey = RWKUXQNLWDTSLO-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 761.58 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +255.19 0.263622 +281.22 0.108093 +283.3 0.098761 +327.06 0.730988 +440.43 0.065322 +452.08 0.146198 +687.35 100 +688.2 0.045881 +702.09 0.518691 +746.57 0.178081 + +# SampleName = Sphingomyelin d18:1-C22:0 +# InChI = InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 +# InChIKey = FJJANLYCZUNFSE-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 845.32 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +771.33 100 +772.09 0.181149 +786.27 0.462923 + +# SampleName = Sphingomyelin d18:1-C22:1 +# InChI = InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h33,35-36,38,43-44,48H,6-32,34,37,39-42H2,1-5H3,(H-,46,49,50,51)/b35-33-,38-36+/t43-,44+/m1/s1 +# InChIKey = OLJJWQULRPCSST-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.66 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +769.41 100 +784.84 1.427756 + +# SampleName = Phosphatidylcholine 17:0-18:2 +# InChI = InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/b26-24-,32-30- +# InChIKey = OQJXXHSQJJIDBN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.59 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +269.24 0.216853 +279.1 0.656468 +283.31 0.053179 +448.13 0.116994 +504.08 0.090996 +546.43 0.067951 +681.87 0.050225 +711.36 0.04668 +748.18 0.095132 +754.06 0.033089 +756.09 100 +756.86 0.293077 +768.12 0.25526 +770.43 0.616879 +771.2 0.775235 + +# SampleName = Phosphatidylcholine 17:0-20:3 +# InChI = InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-23,26,28,32,34,43H,6-21,24-25,27,29-31,33,35-42H2,1-5H3/b23-22-,28-26-,34-32- +# InChIKey = WONILIINQKCSNA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 856.61 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +269.32 0.455942 +283.15 1.238973 +305.28 1.00109 +418.93 2.259887 +506.4 1.129944 +546.07 2.319358 +767.23 0.505501 +769.68 3.023094 +774.31 2.686094 +781.63 17.1573 +782.27 100 +791.2 0.564972 +796.24 0.83259 + +# SampleName = Phosphatidylcholine 17:2-18:2 +# InChI = InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23-26,29-32,41H,6-22,27-28,33-40H2,1-5H3/b25-23-,26-24-,31-29-,32-30- +# InChIKey = GTDQVCDADITTFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.56 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +278.84 2.116063 +347.06 3.126002 +580.98 1.122155 +744.38 2.180186 +749.71 1.122155 +752.15 100 +753.12 4.616864 +765.83 4.488618 +767.66 2.019878 + +# SampleName = Sphingomyelin d18:2-C23:0 +# InChI = InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h29,31,37,39,44-45,49H,6-28,30,32-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b31-29+,39-37+/t44-,45+/m1/s1 +# InChIKey = PENYJGUXTJATDH-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.67 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +279.96 1.249363 +282.87 3.54411 +284.37 1.988781 +324.13 5.022947 +327.14 4.130546 +419.2 4.130546 +480.03 2.54972 +546.23 5.252422 +548.36 8.669046 +592.36 0.968893 +596.24 4.513004 +652.24 1.91229 +737.37 3.697093 +770.34 6.297807 +772.25 4.538501 +775.46 9.17899 +783.38 100 +793.76 6.73126 +797.61 5.303417 +813.5 8.745538 +840.1 4.130546 +842.06 7.266701 + +# SampleName = Phosphatidylethanolamine 17:0-22:6 +# InChI = InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- +# InChIKey = WVGREBRFGJNLSB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.52 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.24 0.879799 +249.36 1.005484 +250.23 1.531079 +257.18 0.685558 +269.17 91.099177 +270.16 8.809415 +282.65 5.324497 +283.28 56.272852 +284.17 9.060786 +307.17 1.336837 +308.04 0.491316 +309.21 2.102377 +327.1 100 +328.11 14.533821 +329.16 3.382084 +418.91 2.216636 +448.1 2.902194 +466.16 59.940585 +467.11 7.49543 +506 2.125229 +506.91 0.822669 +523.82 4.261883 +538.09 2.719378 +599.52 0.948355 + +# SampleName = Phosphatidylethanolamine 17:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- +# InChIKey = LUNHOOJLWJQRDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.52 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.2 6.056919 +260.2 1.095113 +269.13 34.981072 +270.17 3.288718 +285.17 0.436017 +303.09 100 +304.2 8.547962 +305.91 0.437707 +322.85 0.123369 +329.14 0.760495 +332.02 0.162239 +439.47 0.094639 +446.27 0.199419 +448.13 1.51423 +464.43 0.633746 +466.06 27.318664 +466.94 1.940107 +481.98 0.414047 +499.96 1.722098 + +# SampleName = Sphingomyelin d18:1-C20:0 +# InChI = InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m1/s1 +# InChIKey = AADLTHQNYQJHQV-HLFYWILQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 817.64 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +286.86 0.1198 +326.97 0.109257 +433.57 0.157177 +672.36 0.124591 +698.37 0.130342 +734.07 0.049837 +743.29 100 +744.02 0.401568 +758.31 0.529035 + +# SampleName = Sphingomyelin d18:1-C21:0 +# InChI = InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b37-35+/t42-,43+/m1/s1 +# InChIKey = YXSZOBWVQJIWNE-QAZBPYKKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 831.66 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +255.3 0.28078 +283.31 0.299656 +479.75 0.316172 +507.15 0.27842 +544.89 0.209995 +546.11 0.316172 +547.45 0.18404 +566.01 0.143929 +611.1 0.129772 +665.12 0.235949 +668.45 0.221792 +690.44 0.143929 +712.55 0.264263 +744.95 0.235949 +748.22 0.129772 +749.01 0.733802 +757.33 100 +758.2 0.629984 +758.8 0.339767 +771.97 0.960313 +772.77 0.69605 +773.63 0.88245 +787.77 0.235949 + +# SampleName = Phosphatidylcholine 14:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- +# InChIKey = LTAXKUDPWVWJJR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.55 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +328.21 4.069119 +509.26 2.099591 +520.47 0.947603 +599.78 1.876626 +725.22 2.601263 +728.14 1.170569 +730.97 1.374954 +732.23 1.077666 +738.16 100 +739.31 2.972873 + +# SampleName = Sphingomyelin d18:2-C16:0 +# InChI = InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 +# InChIKey = RYPRHPLEPBYJJE-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 759.57 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +252.95 4.853341 +283.34 2.388872 +327.15 3.583308 +432.33 0.619897 +450.04 3.296039 +499.07 0.861808 +505.88 2.373753 +685.32 100 +698.45 1.194436 + +# SampleName = Sphingomyelin d18:1-C24:1 +# InChI = InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37-38,40,45-46,50H,6-34,36,39,41-44H2,1-5H3,(H-,48,51,52,53)/b37-35-,40-38+/t45-,46+/m1/s1 +# InChIKey = RKEMFFRZTRUUOF-LYINUXIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 871.69 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +797.42 100 +812.34 0.604906 + +# SampleName = Sphingomyelin d18:1-C24:0 +# InChI = InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40-38+/t45-,46+/m1/s1 +# InChIKey = QEDPUVGSSDPBMD-LYINUXIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 873.70 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +799.37 100 +814.33 1.114661 + +# SampleName = Phosphatidylcholine 17:0-22:6 +# InChI = InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34- +# InChIKey = KSRURLYJRNYEOH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.59 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +463.05 1.905469 +791.51 2.202425 +804.15 100 + +# SampleName = Phosphatidylcholine 14:0-16:0 +# InChI = InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3 +# InChIKey = RFVFQQWKPSOBED-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.52 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +226.83 0.186026 +231.02 0.586697 +245.07 0.498237 +251.23 0.186026 +252.12 0.262778 +255.14 40.861964 +256.18 4.616826 +257.23 0.611414 +258.92 1.784808 +260.24 0.474821 +281.16 18.043215 +282.1 2.864539 +283.3 1.884976 +285.06 10.818124 +286.39 1.250146 +303.03 30.604519 +303.99 3.641165 +305.04 0.904112 +309.22 0.150902 +326.92 1.038103 +327.56 0.640033 +329.1 81.684901 +330.09 9.804738 +434.27 0.792236 +435.54 0.20684 +436.18 6.790597 +437.25 0.541166 +452.13 15.890258 +453.14 1.7718 +453.99 0.465715 +455.13 0.689467 +460.41 0.615317 +478.1 11.190176 +479.24 1.449181 +482.44 0.365547 +483.24 0.351238 +507.89 1.005581 +508.94 0.351238 +525.97 1.585774 +531.89 0.326521 +670.83 0.614016 +689.61 9.752703 +690.22 100 +694.43 0.208141 +705.08 0.183424 +714.45 0.239362 +735.82 0.338229 + +# SampleName = Phosphatidylcholine 16:0-16:0 +# InChI = InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 +# InChIKey = KILNVBDSWZSGLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.58 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.09 0.70457 +480.06 0.249914 +647.15 0.083771 +718.16 100 +718.85 0.292943 +733.08 0.618574 + +# SampleName = Phosphatidylcholine 16:0-20:4 +# InChI = InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- +# InChIKey = YRCYEVIWNSLKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 840.57 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.26 0.184542 +303.03 0.667632 +329.17 0.029391 +480.12 0.398166 +510.08 0.029391 +528.22 0.056152 +695.3 0.045323 +721.11 0.04718 +766.08 100 +766.77 0.471024 +780.51 0.188874 +781.23 0.114624 + +# SampleName = Phosphatidylcholine 16:0-15:0 +# InChI = InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 +# InChIKey = NPGWXTIWUUFYAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.56 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +285.26 0.408605 +285.96 0.19938 +304.95 0.142766 +329.28 0.49968 +330.09 1.01659 +437.06 0.324915 +461.8 0.337222 +465.46 0.71629 +466.54 0.172303 +600.96 0.310146 +704.15 100 +704.79 0.551371 +705.59 0.172303 +726.2 0.502141 +728.38 0.226456 + +# SampleName = Phosphatidylcholine 16:0-18:0 +# InChI = InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3 +# InChIKey = PZNPLUBHRSSFHT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 820.61 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.19 0.364799 +283.03 0.152246 +418.83 0.058691 +507.98 0.053983 +675.39 0.160854 +746.15 100 +746.85 0.278713 +754.41 0.02711 +761.19 0.484703 + +# SampleName = Phosphatidylcholine 17:0-20:5 +# InChI = InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26,28,32,34,43H,6-9,11,13-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,34-32- +# InChIKey = QNXFYUSBFXCOSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 852.58 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +728.03 2.486402 +778.19 100 +791.53 6.815407 +792.22 34.854035 + +# SampleName = Phosphatidylcholine 16:0-18:3 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- +# InChIKey = LTFQLMSVQQIRBG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +356.11 4.212055 +628.61 3.025902 +643.32 1.960784 +669.33 1.791334 +727.4 1.258775 +732.25 2.275478 +740.18 100 +740.93 4.841443 +763.95 5.446623 + +# SampleName = Phosphatidylcholine 14:0-22:0 +# InChI = InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3 +# InChIKey = KNQNJCODLDRFSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.64 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +265.13 0.486545 +369.3 0.507568 +463.82 0.32136 +481.84 0.228256 +632.4 4.000481 +633.11 0.171192 +650.52 0.65173 +665.51 0.33037 +766.79 0.231259 +771.39 3.138515 +772.34 1.663864 +774.22 24.243152 +788.85 0.822922 +798.33 0.234262 +812.22 100 +813.59 1.246396 +830.02 1.375541 + +# SampleName = Phosphatidylethanolamine 17:1-18:2 +# InChI = InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,26-29,38H,3-20,22,24-25,30-37,41H2,1-2H3,(H,44,45)/b23-21-,28-26-,29-27- +# InChIKey = NXIAGSLBMLOYBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.51 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.04 1.12694 +267.22 28.258558 +268.17 6.953009 +279.2 100 +280.17 17.712099 +281.2 3.86987 +464.02 8.101212 +465.34 0.893047 + +# SampleName = Phosphatidylcholine 16:0-20:5 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- +# InChIKey = RKFHFBWDNSYADY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.54 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +249.07 0.907642 +250.13 2.764498 +255.03 0.540428 +283.09 55.289961 +284.08 2.889212 +287.04 2.56357 +300.98 0.672071 +327.04 100 +328.08 7.219566 +329.17 0.318714 +331.16 73.893162 +332.18 8.147994 +355 1.115499 +467.18 1.053142 +506.24 1.54507 +510.19 3.554355 +523.9 6.831567 +528.02 69.431165 +529.16 6.942424 +764.13 39.977829 +764.79 0.609714 +781.06 0.789857 + +# SampleName = Phosphatidylcholine 16:0-18:1 +# InChI = InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- +# InChIKey = QPHGOXQEXDWRIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 818.59 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.13 0.285373 +281.11 0.305587 +390.87 0.019932 +480.07 0.071451 +506.12 0.023479 +673.1 0.032338 +744.14 100 +744.84 0.199301 +759.11 0.646195 + +# SampleName = Phosphatidylcholine 16:0-22:4 +# InChI = InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,23-24,27,29,33,35,44H,6-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b21-20-,24-23-,29-27-,35-33- +# InChIKey = WYNABTBZGUFBIR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 868.61 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +328.65 3.776729 +330.99 5.776173 +544.32 1.638434 +764.7 3.943349 +794.18 100 +808.75 9.886143 +810.15 7.303527 + +# SampleName = Phosphatidylcholine 16:1-18:2 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- +# InChIKey = XSSJXFBQZLYYFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.57 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +282.95 13.31986 +284.3 4.519566 +305.1 12.107294 +306.12 17.067793 +327.12 9.424949 +328.13 7.018188 +329.08 6.963072 +415.16 0.936983 +425.64 1.873967 +484.34 2.572111 +502.11 6.595627 +503.12 1.561639 +524.21 2.866067 +532.05 1.267683 +540.41 2.700717 +683.86 2.388389 +723.16 3.545839 +732.16 2.994672 +740.07 100 + +# SampleName = Phosphatidylcholine 16:0-20:3 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- +# InChIKey = XWDUIGPTBYOBBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.82 0.353646 +255.46 0.108027 +302.81 0.193311 +305.2 0.488964 +404.74 0.168295 +696.98 0.123947 +705.03 0.096656 +748.48 0.047759 +768.12 100 +768.86 0.144415 +783.06 0.603814 + +# SampleName = Phosphatidylethanolamine 18:0-16:0 +# InChI = InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) +# InChIKey = JRTZGTYHEHCHTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 718.54 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.1 100 +256.31 2.490899 +283.22 39.279555 +284.24 7.58766 +368.92 2.874114 +434.18 2.567542 +462.12 6.150604 +463.07 1.092163 +480.1 10.787507 +635.55 10.557578 +636.42 1.839433 +654.8 1.839433 +686.78 1.954397 +687.64 3.238168 + +# SampleName = Phosphatidylethanolamine 18:0-20:3 +# InChI = InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- +# InChIKey = BDESLISUEJTDHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.87915000007888 +# MSLevel = MS2 +# IonizedPrecursorMass = 768.55 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +260.96 0.741032 +262.37 0.117106 +267.09 0.117586 +283.12 40.439052 +284.15 3.366801 +287.48 0.065752 +303.06 0.247651 +305.04 100 +306.13 8.001133 +406.35 0.042235 +420.22 0.066232 +440.92 0.071032 +462.25 1.454228 +480.09 14.131447 +481.16 1.059235 +484.05 0.923411 +485.33 0.112307 +501.98 1.036677 +502.94 0.121906 +691.48 0.239012 + +# SampleName = Phosphatidylcholine 18:0-18:3 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,31,33,42H,6-18,20,22-24,26,28-30,32,34-41H2,1-5H3/b21-19-,27-25-,33-31- +# InChIKey = FAUTUPCMPPIYHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +277.16 0.409439 +722.96 0.1348 +768.17 100 +768.94 0.224246 +782.86 0.424556 + +# SampleName = Phosphatidylethanolamine lyso 20:0 +# InChI = InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30) +# InChIKey = QEQAJJJSRGAOOG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 508.34 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +196.28 0.840778 +283.17 0.714661 +311.1 100 +312.22 10.436153 +373.27 0.788229 +423.5 1.198108 +425.65 0.725171 + +# SampleName = Phosphatidylcholine 16:1-20:4 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- +# InChIKey = QSBABJGBCMSZOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +478.53 3.047795 +551.92 3.57885 +658.52 5.864696 +764.1 100 +806.27 3.117063 + +# SampleName = Phosphatidylcholine 18:0-18:1 +# InChI = InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- +# InChIKey = OBRNLVIDOVBLPU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 846.62 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.03 0.83519 +283.27 0.449278 +507.99 0.139321 +700.99 0.03268 +772.19 100 +786.98 0.283572 +787.6 0.015317 +832.57 0.029952 +836.21 0.065412 + +# SampleName = Phosphatidylcholine 17:1-18:1 +# InChI = InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29-32,41H,6-28,33-40H2,1-5H3/b31-29-,32-30- +# InChIKey = OPXAZFYJOBVDTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.53 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.45 0.303142 +303.14 2.552128 +461.97 0.720986 +484.16 0.520257 +494.26 0.766048 +659.89 0.467003 +748.15 100 +749.08 11.761091 +749.78 0.36459 +756.2 9.38921 +766.55 0.852075 +768.23 0.802917 +769.4 0.303142 +770.49 0.397362 +773.65 0.487485 +811.02 0.303142 + +# SampleName = Phosphatidylcholine alkenyl 16:0-18:1 +# InChI = InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,34,37,41H,6-28,30,32-33,35-36,38-40H2,1-5H3/b31-29-,37-34+ +# InChIKey = BKVSUCOFPMXRFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.60 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +280.95 2.375961 +283.06 0.646401 +303.03 2.030922 +308.25 0.327568 +309.2 1.336478 +327.37 1.013277 +328.95 0.253319 +331.19 0.869147 +357.35 0.72065 +473.03 0.790531 +488.87 0.375611 +498.4 0.253319 +511.25 0.279525 +517.38 0.86478 +693.82 0.362509 +714.28 0.620196 +715.25 0.607093 +727.54 8.508036 +728.15 100 +728.84 0.231481 +742.14 1.358316 +742.96 0.567785 +758.64 0.773061 +784.09 0.821104 + +# SampleName = Phosphatidylcholine lyso 16:0 +# InChI = InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 +# InChIKey = NEGQHKSYEYVFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 554.35 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +245.84 0.054131 +255.17 0.228227 +271.07 0.053399 +320.91 0.0929 +331.36 0.057788 +356.9 0.214329 +391.89 0.131669 +408.81 0.029991 +423.15 0.133132 +451.85 0.082659 +455.96 0.086317 +469.62 0.049742 +470.53 0.037306 +472.65 0.170439 +480.04 100 +480.67 0.283821 +493.14 0.07827 +495.05 0.562521 +497.4 0.082659 +511.06 0.049742 +518.15 0.091437 + +# SampleName = Phosphatidylethanolamine 18:0-18:1 +# InChI = InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- +# InChIKey = YNUVHPZRNQDFHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 744.55 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.2 0.073069 +281.06 100 +282.16 7.535742 +283.08 33.139658 +284.24 1.975491 +301.06 0.068667 +309.38 0.417283 +419.17 0.218325 +420.26 0.18047 +432.62 0.037855 +460.05 0.657617 +462.09 0.618001 +463.33 0.080111 +478.12 1.515952 +480.09 10.422389 +481.24 1.403268 +604.48 0.044898 +652.62 0.097718 +680.88 0.422565 + +# SampleName = Phosphatidylcholine 16:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = IESVDEZGAHUQJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 864.58 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.34 0.105876 +283.19 0.14044 +327.13 0.67984 +391.1 0.067457 +480.37 0.108189 +745.29 0.042402 +790.05 100 +790.78 0.585272 +805 0.628701 + +# SampleName = Phosphatidylcholine 18:1-18:2 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- +# InChIKey = HZHAEVXGLQPJBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +240.82 0.168219 +279.06 0.243316 +281.76 0.26885 +304.04 0.112646 +404.75 0.157705 +756.02 0.180234 +768.11 100 +768.85 0.370982 +783.05 0.470111 +790.13 0.276359 +792.13 1.255632 +798.83 0.234305 + +# SampleName = Phosphatidylcholine alkyl 18:0-16:0 +# InChI = InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 +# InChIKey = GTFLTTXDLGEBAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.62 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +247.08 0.108946 +255.03 0.851301 +260.65 0.134283 +286.2 0.220426 +305.23 0.263498 +315.07 0.757557 +316.27 0.694216 +342.16 0.486458 +357.35 0.091211 +359.17 79.63465 +360.18 16.785325 +403.42 0.597938 +446.31 4.583344 +447.44 0.177354 +464.15 15.325952 +465.29 2.462692 +493.25 0.258431 +494.2 0.506727 +538.02 0.33444 +661.17 0.162153 +718.43 0.580202 +732.26 100 +747.1 0.352175 +787.48 0.149484 + +# SampleName = Phosphatidylcholine 16:1-18:1 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- +# InChIKey = QNRBHVUJSHOYGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.57 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +252.74 0.347769 +253.44 0.327635 +281.12 0.977413 +307.33 0.320313 +327.21 0.124465 +327.87 0.358751 +505.41 0.241608 +537.45 0.135447 +734.11 0.135447 +735.06 0.104331 +742.12 100 +743.09 0.50701 +757.06 0.748618 +766.12 50.852949 +767.23 1.36362 +783.14 0.327635 + +# SampleName = Phosphatidylethanolamine 18:1-22:6 +# InChI = InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VPTWUJPVIKSANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.52 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.03 1.925055 +230.28 0.128411 +248.99 1.088348 +281.07 78.834753 +282.34 11.682074 +283.01 51.246734 +284.23 3.524827 +291.23 0.561012 +292.15 0.210194 +327.12 100 +328.13 7.650633 +460.12 3.841969 +462.51 0.267554 +478.05 48.84134 +479.06 4.602814 +506.34 1.438426 +507.07 0.250531 +524.03 4.449979 + +# SampleName = Phosphatidylcholine 18:0-20:5 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,27,29,33,35,44H,6-9,11,13-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b12-10-,18-16-,23-22-,29-27-,35-33- +# InChIKey = QFBBGGXUDNWUMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +585.95 0.671989 +792.13 100 +792.79 1.837919 +807.09 1.246339 +818.2 0.24697 +848.07 0.735167 + +# SampleName = Phosphatidylcholine 16:1-22:6 +# InChI = InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- +# InChIKey = ALJYHFIRPGURAF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +487.22 1.630182 +508.42 1.37401 +657.29 3.493246 +779.9 5.193293 +788.09 100 +812.2 1.490452 + +# SampleName = Phosphatidylcholine 18:0-20:3 +# InChI = InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- +# InChIKey = JKGNHUXTJMEAQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 870.62 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.09 1.962899 +403.14 1.013805 +530.18 1.617774 +796.13 100 +810.92 3.106126 + +# SampleName = Phosphatidylcholine lyso 22:6 +# InChI = InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- +# InChIKey = FTLVGMFFHDRYDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 626.35 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +217.51 0.193142 +261.9 0.463012 +342.74 0.72759 +402.91 0.190496 +421.72 0.103186 +465.66 0.235475 +483.94 0.134935 +484.77 1.277913 +528.33 0.195788 +529.57 0.11906 +543.86 0.478887 +545.15 0.386284 +551.97 100 +552.59 0.428617 +567.26 0.193142 +582.41 0.124352 + +# SampleName = Phosphatidylcholine 18:0-20:2 +# InChI = InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- +# InChIKey = QLAPQVPZKNRKSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 872.63 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +251.01 2.999017 +295.35 10.226155 +526 14.011799 +534.24 3.834808 +781.74 8.259587 +798.17 100 + +# SampleName = Phosphatidylethanolamine 18:1-20:4 +# InChI = InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = QBVUKWXEFSHJOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -303.5790220000081 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.22 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233 0.097063 +255.17 0.22401 +256.17 0.052363 +259.17 8.802043 +281.12 50.524138 +283.33 0.171137 +283.98 0.140485 +285.09 0.410983 +287.04 0.081226 +303.11 100 +326.64 0.057982 +328.04 0.712644 +438.81 0.069732 +452.27 0.274585 +453.08 0.233716 +454.21 0.157344 +460.12 2.972158 +478.2 27.182375 +481.93 1.830396 +499.98 1.941507 + +# SampleName = Phosphatidylethanolamine 18:1-20:2 +# InChI = InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,29-32,41H,3-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b26-24-,31-29-,32-30- +# InChIKey = IJPGDTSEDOEETE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 768.55 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.39 3.293224 +281.26 22.989234 +282.12 4.412075 +283.35 2.343255 +303.96 1.414397 +307.12 100 +308.19 17.796073 +309.23 2.469918 +335.33 3.60988 +336.22 1.266624 +460.19 3.398776 +466.87 3.398776 +478.3 6.143129 +478.97 3.947646 +480.23 4.264302 +506.21 4.602069 +507.28 1.266624 +630.75 3.061009 +666.36 2.322145 + +# SampleName = Phosphatidylcholine alkenyl 18:0-18:1 +# InChI = InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,36,39,43H,6-30,32,34-35,37-38,40-42H2,1-5H3/b33-31-,39-36+ +# InChIKey = NCPPDZAFHCBJRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.63 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.14 0.324262 +283.99 0.422698 +666.53 0.387956 +711.03 1.04227 +718.32 2.68095 +719.15 0.359004 +748.65 0.387956 +756.19 100 +757.32 2.762015 +770.62 0.845397 +829.64 0.353214 + +# SampleName = Phosphatidylcholine 18:0-22:5 +# InChI = InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,35,37,46H,6-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,37-35- +# InChIKey = GLPAGCOJQYNMCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 894.62 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +434.27 0.449739 +482.12 0.5956 +794.63 1.21551 +820.23 100 +830.53 1.069649 +834.26 0.996718 + +# SampleName = Phosphatidylcholine 18:0-20:4 +# InChI = InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- +# InChIKey = FALSXTSFRXGEBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 868.23 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.11 0.386776 +419.16 0.169391 +508.12 0.437594 +784.18 0.539228 +794.14 100 +794.84 0.254087 +809.27 0.527935 + +# SampleName = Phosphatidylcholine 18:1-18:1 +# InChI = InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,42H,6-29,34-41H2,1-5H3/b32-30-,33-31- +# InChIKey = CTNCUXPCGXYRIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.61 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.27 0.905957 +502.03 0.014333 +506.14 0.067039 +548.13 0.010172 +548.98 0.042998 +580.12 0.049239 +699.1 0.020112 +725.17 0.066115 +760.29 0.022886 +762.01 0.330112 +770.16 100 +770.85 0.402237 +784.94 0.668776 +785.68 0.020343 +808.38 0.017107 + +# SampleName = Phosphatidylcholine alkenyl 16:0-16:0 +# InChI = InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ +# InChIKey = PEWXKAOBUSBJLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +227.3 0.297027 +228.96 2.261618 +230.86 0.210492 +232.27 0.470098 +241.09 0.456066 +249.13 0.963585 +250.02 0.301705 +251.14 0.664219 +271.2 0.465421 +281.36 1.747082 +283.12 52.169235 +284.18 2.535257 +285 8.756461 +286.04 0.280656 +289.09 0.264284 +291.21 0.210492 +309.35 0.811563 +311.09 0.229202 +327.04 81.822859 +328.14 14.432724 +329.08 65.4349 +329.95 6.204832 +330.67 0.60341 +357.01 0.580022 +403.12 0.879388 +405.07 1.171738 +446.34 4.616788 +447.19 0.923825 +448.23 14.57773 +449.21 0.339126 +464.2 31.58781 +465.27 5.070515 +466.17 100 +467.25 14.180134 +513.38 0.612765 +631.13 0.191781 +688.13 0.229202 +702.25 87.697921 +712.84 0.266623 + +# SampleName = Phosphatidylethanolamine 18:1-22:4 +# InChI = InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,31-34,43H,3-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = XBPHCFQOKKXKHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.55 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.96 1.904966 +278.95 3.617295 +281.22 38.955479 +282 1.434075 +283.27 2.975171 +287.21 2.76113 +306.28 1.5625 +327.22 5.971747 +328.09 5.607877 +329.26 4.537671 +331.08 100 +332.06 31.827911 +414.79 3.874144 +478.32 14.854452 +481.25 3.125 +528.37 1.904966 +689.56 4.666096 +690.6 2.525685 + +# SampleName = Phosphatidylcholine 18:1-22:6 +# InChI = InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- +# InChIKey = SXQSZXLPXRGKHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 890.59 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +808.01 1.101722 +816.09 100 +816.77 1.561664 + +# SampleName = Phosphatidylcholine 22:0-20:4 +# InChI = InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h17,19,23,26,31,33,37,39,48H,6-16,18,20-22,24-25,27-30,32,34-36,38,40-47H2,1-5H3/b19-17-,26-23-,33-31-,39-37- +# InChIKey = MVKGIDJBIAVJJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 924.67 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +480.95 59.401709 +835.74 84.615385 +838.77 23.076923 +850.03 100 +863.43 69.230769 + +# SampleName = Phosphatidylcholine 18:1-24:0 +# InChI = InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h36,38,48H,6-35,37,39-47H2,1-5H3/b38-36- +# InChIKey = LGOGTXKSCSWTOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 930.72 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +592.39 1.522706 +842.47 1.536181 +848.16 2.048241 +856.29 100 + +# SampleName = Phosphatidylcholine alkenyl 16:0-20:4 +# InChI = InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ +# InChIKey = WPFUZBNWEKXHJI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 824.58 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +417.2 0.624473 +420.1 0.57384 +504.06 1.864979 +514.16 1.772152 +560.05 0.43038 +750.15 100 +751.26 1.611814 +764.75 0.767932 +766.11 0.995781 +767.56 0.616034 + +# SampleName = Phosphatidylcholine 18:0-22:6 +# InChI = InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- +# InChIKey = FAUYAENFVCNTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 892.22 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +817.54 4.508128 +818.17 100 + +# SampleName = Phosphatidylcholine 18:1-20:4 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- +# InChIKey = HYDKDXOLAXLJKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +792.16 100 +815.99 0.960341 +823.46 1.067046 + +# SampleName = Phosphatidylcholine alkyl 16:0-16:0 +# InChI = InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 +# InChIKey = WOTHHEHCEYHCFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.60 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +232.25 0.250517 +251.21 0.082338 +255.05 0.579868 +284.35 0.367892 +285.26 0.420448 +286.22 1.037105 +288.2 0.406433 +329.18 6.89184 +330.13 3.002698 +331.08 2.43159 +333.15 1.114187 +335.08 0.122631 +357.18 0.201465 +359.26 7.739743 +360.25 0.562349 +436.13 1.783399 +437.13 0.416944 +446.51 0.902211 +447.27 0.460741 +448.09 0.13139 +464.62 0.490522 +465.24 1.765881 +466.18 1.841211 +466.84 0.180442 +467.55 0.120879 +596.56 0.182194 +704.18 100 +704.95 0.811114 +718.98 0.602642 +736.23 0.201465 + +# SampleName = Phosphatidylcholine 18:0-20:2 +# InChI = InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- +# InChIKey = QLAPQVPZKNRKSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 872.64 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +478.34 1.873236 +588 4.516295 +704.01 2.566076 +789.84 2.00154 +798.22 100 + +# SampleName = Phosphatidylcholine alkyl 16:0-20:1 +# InChI = InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- +# InChIKey = ZWYHSOBLODWFSU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 832.64 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.88 0.912584 +325.1 2.561639 +419.53 2.449568 +745.07 2.865834 +758.16 100 +758.83 0.224143 + +# SampleName = Phosphatidylcholine alkyl 16:1-20:1 +# InChI = InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h30-33,43H,6-29,34-42H2,1-5H3/b32-30-,33-31- +# InChIKey = DFWVDDDXFIDKMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.62 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +268.77 1.024961 +309.3 1.229953 +375.07 1.603762 +464.13 1.832871 +743.91 2.857832 +755.65 10.695768 +756.32 100 +757.25 4.570119 +771.09 0.614976 +773.77 0.614976 +794.23 5.160979 +797.15 0.747618 + +# SampleName = Phosphatidylcholine alkyl 16:0-18:1 +# InChI = InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,41H,6-28,30,32-40H2,1-5H3/b31-29- +# InChIKey = KFLBTRVMABAQOU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.61 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.08 0.452295 +281.46 0.102367 +282.94 0.223536 +403.1 0.139971 +548.48 0.116991 +730.21 100 +730.96 0.466919 +743.36 0.125347 + +# SampleName = Phosphatidylcholine 18:0-20:3 +# InChI = InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- +# InChIKey = JKGNHUXTJMEAQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 870.62 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +282.94 1.309616 +297.28 0.342703 +419 0.350863 +743.26 0.252948 +782.91 0.273347 +796.18 100 + +# SampleName = Phosphatidylethanolamine 18:3-22:6 +# InChI = InChI=1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-15,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = QHBRBPVFJNFNGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.49 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.22 5.203762 +249.15 7.084639 +277.13 58.056426 +278.01 19.623824 +279.25 9.968652 +283.06 100 +283.75 35.047022 +302.5 4.326019 +327.14 60.250784 +328.14 20.689655 +375.58 6.081505 +473.44 10.532915 +474.23 36.865204 +475.4 5.07837 +486.66 4.890282 +524.11 14.294671 +619.36 8.401254 + +# SampleName = Phosphatidylcholine alkyl 16:0-20:4 +# InChI = InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- +# InChIKey = MHOAZZSMGQCHNX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.60 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +418.16 1.303371 +560.12 0.481541 +707.53 0.866774 +750.58 0.661316 +752.1 100 +753.24 6.715891 +756.32 0.603531 +762.82 0.513644 +766.16 1.483146 +767.37 1.76565 +808.09 1.18138 + +# SampleName = Phosphatidylcholine alkenyl 18:1-18:1 +# InChI = InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,36,39,43H,6-29,34-35,37-38,40-42H2,1-5H3/b32-30-,33-31-,39-36+ +# InChIKey = AESCCJYARVQUNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 828.61 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +331.21 0.995671 +360.22 0.995671 +593.03 1.890332 +715.31 11.746032 +743.99 0.995671 +747.22 3.347763 +754.2 100 +755.47 3.549784 +770.01 1.154401 + +# SampleName = Phosphatidylcholine 18:3-18:2 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,30-33,42H,6-17,19,21-23,28-29,34-41H2,1-5H3/b20-18-,26-24-,27-25-,32-30-,33-31- +# InChIKey = JEJPTXPTKMRSCT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.19 0.21056 +413.05 0.557175 +501.88 0.174927 +552.47 0.502106 +730.87 0.191124 +762.3 0.398445 +764.1 100 +764.76 0.233236 +771.72 0.728863 +779.05 0.528021 +781.34 0.37253 +788.06 12.082928 +806.04 1.263362 + +# SampleName = Phosphatidylethanolamine 16:0-22:5 +# InChI = InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,41H,3-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = VFGMWCSZLGEBAJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.52 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +226.69 0.322839 +231.22 1.484331 +245.13 0.230599 +251.28 0.388378 +255.09 35.131199 +256.09 1.514673 +259.12 3.945676 +260.01 0.415079 +281.08 12.800689 +282.24 1.405442 +283.16 0.584994 +285.16 5.528315 +286.27 1.912761 +293.3 0.588635 +294.08 0.493968 +303.11 27.560259 +304.15 3.253878 +327.11 0.892055 +329.03 100 +330.12 16.117678 +345.65 0.412651 +434.22 1.075321 +436.19 4.094958 +437.38 0.248805 +439.23 0.296138 +452.14 14.632133 +453.11 4.527029 +460.1 0.609268 +464.13 0.44178 +478.1 5.619341 +478.92 0.751268 +482.3 0.194189 +507.97 0.650533 +525.84 2.119086 +527.08 0.542515 +690.21 65.789985 + +# SampleName = Phosphatidylcholine lyso 17:0 +# InChI = InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 +# InChIKey = ODFZXVWAVNPFPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 568.36 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +237.87 2.2722 +270.97 0.765129 +292.88 1.7853 +426.41 1.228843 +468.1 2.51565 +477.69 2.1099 +481.06 4.544401 +482.27 1.147693 +485 2.457686 +486.61 0.637607 +494.13 100 +507.98 0.56805 +509.26 1.205657 + +# SampleName = Phosphatidylcholine lyso 20:1 +# InChI = InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- +# InChIKey = IDRKESNUEGURSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 608.39 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +255.14 5.220884 +269.44 0.566368 +386.51 1.554938 +393.56 1.24601 +396.62 0.741427 +404.69 0.916486 +430.63 1.987437 +440 0.566368 +478.15 0.844403 +480.5 2.296365 +501.12 0.679642 +510.77 1.02976 +534.15 100 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:4 +# InChI = InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = QDRJMAHGAQYRIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.0143379998435194 +# MSLevel = MS2 +# IonizedPrecursorMass = 722.51 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +205.13 0.368861 +239.21 0.112348 +255.26 0.240604 +256.06 0.293299 +259.16 7.545238 +260.2 0.37582 +275.17 0.050706 +283.19 0.067608 +286.26 0.397693 +301.16 0.259495 +303.04 100 +304.09 3.596142 +375.21 0.608471 +376.1 0.140187 +416.89 0.097435 +418.18 7.244979 +418.98 0.148141 +436.07 36.896003 +437.16 1.187115 +482.27 0.179956 +493.12 0.055677 +663.02 0.118314 + +# SampleName = Phosphatidylethanolamine 18:0-16:0 +# InChI = InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) +# InChIKey = JRTZGTYHEHCHTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 718.54 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +236.93 0.191209 +255.08 100 +256.1 8.343015 +283.14 40.195082 +284.19 2.708394 +419.2 0.229935 +434.1 1.118211 +452.05 1.653113 +453.19 0.150063 +461.72 0.3921 +462.34 0.25898 +463.58 0.203311 +480.09 19.302449 +481.26 1.098848 +635.77 1.345726 +636.56 0.39452 +658.59 0.191209 +677.48 0.108917 +679.92 0.162165 + +# SampleName = Phosphatidylcholine alkyl 18:2-16:0 +# InChI = InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,41H,6-21,23,25-27,29,31-40H2,1-5H3/b24-22-,30-28- +# InChIKey = UWMIPWPMIBUVJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.60 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.03 8.292683 +443.4 4.682927 +484.02 12.878049 +502.08 12.292683 +641.4 11.414634 +720.98 7.317073 +728.35 100 +741.51 5.658537 +742.27 7.317073 + +# SampleName = Phosphatidylethanolamine 14:0-22:6 +# InChI = InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28- +# InChIKey = XQLJDXRKMXWECX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.3711700000367273 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.48 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.26 27.212875 +283.09 62.03365 +327.21 100 +328.08 29.188003 +424.02 39.429407 +689.78 21.141185 + +# SampleName = Phosphatidylcholine lyso 18:1 +# InChI = InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- +# InChIKey = WZSWWJLIQCVBRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 580.36 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +241.6 0.144766 +255.42 0.15576 +480.4 0.197907 +506 100 +506.67 0.205237 +520.93 0.599219 +521.82 0.218065 + +# SampleName = Phosphatidylcholine lyso 20:0 +# InChI = InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 +# InChIKey = WQBSSUPHAAAVSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.41 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +288.86 1.58244 +360.68 1.863196 +460.74 2.169474 +536.03 100 +536.7 3.522205 + +# SampleName = Phosphatidylcholine 18:2-20:5 +# InChI = InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26-29,32-35,44H,6-9,11,13-15,17,19-21,24-25,30-31,36-43H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,29-27-,34-32-,35-33- +# InChIKey = XAYMJCDXSDRVCT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +256.72 0.192803 +301.11 0.995495 +327.22 0.192803 +414.9 0.259694 +453.28 0.137717 +504.08 0.419052 +660.87 0.149521 +776.64 0.125912 +788.06 100 +794.1 0.135749 +803.13 1.093864 +816.58 0.159358 +830.54 0.314781 + +# SampleName = Phosphatidylcholine 18:1-22:6 +# InChI = InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- +# InChIKey = SXQSZXLPXRGKHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 890.59 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +327.17 0.92772 +511.88 0.143603 +772.08 0.221103 +816.15 100 +830.89 1.262793 + +# SampleName = Phosphatidylcholine 18:2-20:3 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,26-29,32-35,44H,6-21,24-25,30-31,36-43H2,1-5H3/b23-22-,28-26-,29-27-,34-32-,35-33- +# InChIKey = IIFIFYHDUBTVOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +359.12 10.894661 +554.13 16.305916 +690.2 6.132756 +792.22 100 +815.93 9.66811 + +# SampleName = Phosphatidylcholine lyso 18:2 +# InChI = InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- +# InChIKey = HQNGWMLDFPEZSR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 578.35 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +201.19 3.025988 +281.25 2.50979 +402.58 2.207191 +451.91 1.210395 +478.39 2.278391 +496.58 2.54539 +503.92 100 +504.6 2.242791 +528.18 7.938768 +534.37 3.684585 + +# SampleName = Phosphatidylethanolamine 18:0-22:3 +# InChI = InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h21-22,26,28,32,34,43H,3-20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-21-,28-26-,34-32- +# InChIKey = SUKSMPBISVBNOS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.820722000000387 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.59 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.08 16.361728 +284.31 4.409118 +288.89 1.94961 +333.16 100 +334.24 15.071986 +336.9 2.54949 +419.14 2.729454 +462.09 1.379724 +480.11 19.361128 +530.06 2.384523 +590.94 4.814037 +652.32 2.969406 +695.93 2.804439 +728.34 2.294541 +732.02 1.364727 +732.71 3.224355 +746.59 0.929814 + +# SampleName = Phosphatidylcholine 19:0-22:6 +# InChI = InChI=1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,47H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,32-30-,38-36- +# InChIKey = MCBZZOAHAMROOU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 906.62 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.08 5.599214 +366.93 3.110675 +761.18 7.72757 +770.32 8.251473 +773.6 1.800917 +786.34 1.637197 +823.99 10.772757 +832.17 100 + +# SampleName = Phosphatidylethanolamine 18:0-22:1 +# InChI = InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- +# InChIKey = HHIOTAKOFGPHDM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.5205940000887495 +# MSLevel = MS2 +# IonizedPrecursorMass = 800.62 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.15 32.05572 +284.17 5.200507 +295.35 1.089067 +309.29 6.821444 +310.06 1.756015 +311.26 13.009709 +312.3 1.992402 +337.09 100 +338.16 23.697763 +375.09 0.506543 +447.58 0.270156 +462.31 2.456733 +480.12 5.49599 +481.52 0.996201 +506.43 0.953989 +516.58 0.599409 +517.36 0.455889 +520.02 1.283242 +534.33 2.574926 +638.2 1.224145 +682.68 2.346982 +712.92 2.583369 +717.32 5.259603 +719.28 0.987759 +725.72 1.173491 + +# SampleName = Phosphatidylethanolamine 18:1-18:1 +# InChI = InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39H,3-26,31-38,42H2,1-2H3,(H,45,46)/b29-27-,30-28- +# InChIKey = BQGWAMJRMWMSMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 742.54 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +252.98 0.155011 +281.11 100 +282.11 5.275353 +309.05 0.033313 +404.21 0.120758 +416.94 0.204174 +460.03 1.446682 +461.12 0.087177 +478.03 10.783761 +479 0.625418 +506.14 0.022164 + +# SampleName = Phosphatidylethanolamine 16:0-20:5 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- +# InChIKey = QLFZCNOCZYRVAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.17 59.755684 +256.65 11.265694 +257.35 6.175772 +257.98 3.25755 +301.12 100 +301.94 4.546997 +303.18 1.594842 +408.83 7.329488 +452.12 53.376315 +453.05 1.93417 +498.33 9.229725 +499.06 5.768578 +654.45 12.928402 + +# SampleName = Phosphatidylethanolamine 16:0-22:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- +# InChIKey = WRJMLLZQXDAGES-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.54 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +219.03 0.144221 +232.94 0.713397 +238.1 0.10789 +252.89 0.211377 +255.09 32.645624 +256.13 1.668997 +281.02 0.833398 +282.28 0.220184 +285.04 0.094679 +287.22 3.724417 +288.15 0.553764 +303.8 0.262019 +305.11 2.690652 +312.09 0.419451 +313.41 0.340185 +314.06 0.181652 +315.28 0.058349 +329.03 0.225689 +331.1 100 +332.16 11.167747 +434.19 1.186793 +452.1 15.31602 +453.15 2.104962 +460.25 0.090276 +478.05 0.601103 +479.48 0.145322 +482.64 0.27523 +483.66 0.114496 +486.21 0.124404 +510.2 0.54936 +511.19 0.194863 +528.04 1.083307 +528.96 0.851012 +598.03 0.181652 + +# SampleName = Phosphatidylethanolamine 16:0-20:3 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- +# InChIKey = FOZMADPVSAYPHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.12 36.692678 +256.09 5.520505 +279.14 2.7478 +281.18 1.402955 +282.25 0.747136 +305.05 100 +306.18 13.739 +392.59 0.705628 +434.03 3.470032 +452.18 14.892911 +453.23 3.005147 +473.04 1.386352 +484.19 0.373568 +502.28 3.038353 +503.05 1.070895 + +# SampleName = Phosphatidylethanolamine 16:0-20:4 +# InChI = InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = ARFPLDYYIYCLNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.071041999897716 +# MSLevel = MS2 +# IonizedPrecursorMass = 738.51 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +219.01 0.136566 +225.05 0.124841 +230.82 0.05532 +255.09 31.314402 +256.15 0.714701 +259.17 8.409625 +260.27 0.133759 +267.17 0.206088 +283.37 0.078769 +285.26 0.119227 +303.01 100 +304.03 4.291838 +378.05 0.124676 +392.25 0.084384 +409.1 0.206253 +433.72 0.763746 +434.36 0.948366 +435.09 0.217977 +452.02 18.239405 +453.08 1.211425 +482.11 0.591511 +499.98 2.311549 +501.05 0.214674 + +# SampleName = Phosphatidylethanolamine 17:0-18:1 +# InChI = InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38H,3-26,28,30-37,41H2,1-2H3,(H,44,45)/b29-27- +# InChIKey = OCGMRPHRWYLSEA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 730.54 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.09 2.582511 +255.91 1.266328 +269.09 30.252268 +270.11 3.609532 +281.16 100 +282.13 44.421179 +283.16 4.138 +284.3 1.734969 +285.04 1.136704 +295.27 0.468641 +448.07 2.502742 +452.04 1.086848 +464.22 3.559677 +465.9 15.953734 +467.31 1.814737 +478.21 1.505634 +492.98 2.931499 +553.92 1.485691 +713.39 1.086848 +716.17 1.146675 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:4 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- +# InChIKey = DTYWTGFWGGLGBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.95 8.355001 +285.04 0.918703 +303.19 100 +304.16 14.040562 +448.3 4.489513 +464.34 0.624025 +466.22 44.548449 +467.28 10.972439 +587.39 1.490726 +669.66 1.438724 +671.31 0.728029 +691.37 5.910903 +692.98 1.352054 + +# SampleName = Phosphatidylcholine 19:0-18:1 +# InChI = InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h32,34,43H,6-31,33,35-42H2,1-5H3/b34-32- +# InChIKey = QKEFIMCGHFOKRT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 860.64 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +341.29 1.71217 +519.14 2.521981 +546.04 4.049051 +565.95 2.360019 +575.18 2.360019 +645.8 2.521981 +772.64 2.267469 +774.26 3.933364 +774.9 3.60944 +786.21 100 +786.84 0.555298 +808.15 1.573346 +817.92 5.50671 +824.36 1.203147 + +# SampleName = Phosphatidylethanolamine 16:1-18:1 +# InChI = InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,37H,3-24,29-36,40H2,1-2H3,(H,43,44)/b27-25-,28-26- +# InChIKey = HGDJXBPLHZFXGO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 714.51 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.13 69.781378 +254.09 1.043169 +272.57 0.965487 +278.83 0.909999 +281.13 100 +282.3 6.736211 +431.65 1.331706 +432.99 2.585729 +450.08 14.548885 +450.81 0.58817 +460.24 2.141827 +478.11 12.196205 +479.13 3.562313 +670.53 0.787926 + +# SampleName = Phosphatidylcholine 19:0-18:2 +# InChI = InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,32,34,43H,6-25,27,29-31,33,35-42H2,1-5H3/b28-26-,34-32- +# InChIKey = BESSFRQTRGTUBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 858.62 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.39 0.207359 +297.16 0.189215 +418.99 0.075168 +546.87 0.150335 +592.44 0.127007 +771.48 0.069984 +772.15 0.163295 +776.42 0.212543 +784.2 100 +798.37 0.62078 +799.34 0.134783 + +# SampleName = Phosphatidylethanolamine 20:3-22:6 +# InChI = InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = LMXHYIDPXWFEQI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.52 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.25 50.935673 +283.98 6.842105 +305.08 42.865497 +306.09 2.982456 +327.13 100 +502 56.25731 +502.99 11.169591 +635.47 3.274854 +681.84 5.263158 +724.18 17.894737 +728.36 19.473684 +729.64 8.128655 +738.26 11.22807 +752.84 4.97076 + +# SampleName = Phosphatidylethanolamine 17:0-22:6 +# InChI = InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- +# InChIKey = WVGREBRFGJNLSB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.52 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.99 3.867821 +230.08 0.613806 +239.34 1.883461 +249.91 0.613806 +269.17 44.942403 +270.25 6.810729 +283.09 53.720676 +284 16.446649 +284.77 1.681661 +303.25 1.908686 +309.21 0.613806 +327.1 100 +328.1 34.373161 +329.1 5.036576 +330.02 1.177163 +331.21 4.532078 +332.24 2.093669 +333.26 0.521315 +400.1 0.571765 +403.02 1.412596 +404.38 2.707475 +446.83 6.112839 +448.07 4.061212 +460.22 3.750105 +464.19 22.25679 +465.25 29.647692 +466.08 27.150425 +467.02 4.96931 +499.6 0.950139 +523.6 0.470865 +524.2 0.664256 +693.31 1.04263 +701.38 0.756748 +715.44 0.378374 +716.26 1.177163 + +# SampleName = Phosphatidylethanolamine 17:1-20:4 +# InChI = InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,28-31,40H,3-12,14,16-18,21-22,24,26-27,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,30-28-,31-29- +# InChIKey = BTWJFQUCIMQURY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.51 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.2 19.150708 +260.08 8.576187 +267.17 69.025812 +303.09 100 +438.15 8.65945 +446.25 8.492923 +451.11 9.90841 +464.01 16.819317 +499.76 10.824313 +690.72 6.244796 +700.32 5.245629 +732.3 17.735221 + +# SampleName = Phosphatidylethanolamine 17:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- +# InChIKey = LUNHOOJLWJQRDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.52 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.2 1.087179 +259.12 17.271795 +260.04 4.051282 +269.12 33.046154 +270.13 3.85641 +303.11 100 +304.14 18.102564 +305.15 0.769231 +392.17 0.533333 +402.85 0.758974 +439.27 1.394872 +447.71 2.94359 +464.18 6.307692 +465.29 5.241026 +466.18 24.707692 +467.13 5.487179 +482.96 0.410256 +499.99 1.45641 +691.22 1.046154 +694.41 0.994872 +702.07 2.54359 + +# SampleName = Phosphatidylethanolamine 18:0-18:1 +# InChI = InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- +# InChIKey = YNUVHPZRNQDFHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 744.55 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +214.01 0.187652 +281.06 100 +282.24 5.025612 +283.09 35.984711 +284.16 1.675633 +384.31 0.097926 +419.04 0.173947 +460 0.595989 +462.16 0.981719 +463.33 0.059271 +476.91 0.037601 +478.15 1.370611 +480.15 13.656208 +481.22 0.652097 +680.98 0.195852 + +# SampleName = Phosphatidylethanolamine 18:2-18:2 +# InChI = InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39H,3-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b23-21-,24-22-,29-27-,30-28- +# InChIKey = WDBJINMJHHHMJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 738.51 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.39 5.153782 +279.17 100 +280.28 2.022721 +303.2 4.710446 +305.1 5.763369 +454.52 2.216681 +458 1.440842 +476.08 12.108617 +501.72 2.521474 +694.46 2.798559 +718.97 2.493766 + +# SampleName = Phosphatidylcholine 20:0-22:6 +# InChI = InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-36,38,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,39-37- +# InChIKey = WAFWSBFKIPCFOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 920.64 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +846.17 100 +861.4 1.151396 + +# SampleName = Phosphatidylethanolamine 22:4-20:4 +# InChI = InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22-24,27-30,33-36,45H,3-13,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = UBLNXNRMLGUFLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.229086000004827 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.53 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.43 5.090498 +303.04 100 +303.98 14.196833 +331.15 41.826923 +332 15.582579 +481.87 2.432127 +500.2 9.700226 +528.2 36.001131 +529 9.756787 +731.99 1.470588 +739.94 56.080317 +740.79 5.288462 +747.04 1.470588 + +# SampleName = Phosphatidylethanolamine 18:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = VUDFSDNQOHMQTE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.54 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +219.15 0.145263 +259.19 6.042582 +260.21 0.239812 +261.01 0.11174 +283.13 54.115058 +284.11 3.554207 +285.15 0.171049 +301.1 0.348974 +303.09 100 +304.19 8.790538 +375.08 0.103145 +418.75 0.128072 +462 1.732837 +463.17 0.740925 +480.11 29.100661 +481.14 3.292047 +482.13 0.293104 +482.74 0.20715 +499.99 1.55749 +500.75 0.418597 +562.41 0.215745 +716.22 2.491813 +716.92 0.031803 +768.83 0.154718 + +# SampleName = Phosphatidylethanolamine 18:0-20:3 +# InChI = InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- +# InChIKey = BDESLISUEJTDHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.87915000007888 +# MSLevel = MS2 +# IonizedPrecursorMass = 768.55 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.14 0.229258 +262.08 0.409987 +283.13 38.107032 +284.16 6.556444 +303.29 0.87687 +305.03 100 +306.06 12.81 +307.14 0.088691 +333.09 0.118813 +441.05 0.107099 +462.27 0.910338 +463.31 0.175709 +480.11 15.241474 +481.27 1.596439 +484.03 0.624184 +484.73 0.398273 +485.47 0.190769 +502.17 1.407343 +503.13 0.115466 +679.32 0.220891 +700.3 0.394926 +726.12 0.12718 +741.29 0.266073 + +# SampleName = Phosphatidylethanolamine 18:1-18:2 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,29-27-,30-28- +# InChIKey = SDQYMWWODQDLBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +218.13 0.076295 +246.83 0.114925 +253.11 0.054082 +255.11 3.808935 +256.12 3.192784 +256.78 0.084986 +259.06 0.862419 +260.07 0.858556 +261.03 0.260754 +279.12 100 +280.26 4.490758 +281.11 84.302629 +282.06 1.720008 +285.33 0.075329 +300.17 0.048288 +303 8.212775 +304.06 9.785989 +305.03 1.524926 +307.24 0.086918 +321.06 0.120719 +396.97 0.098507 +401.69 0.098507 +436.3 0.068569 +452.15 1.931509 +453.13 3.365654 +454.19 0.899117 +458.09 1.468912 +459.91 1.181118 +476.07 10.609777 +477.97 15.186487 +479.13 0.289726 +484.94 0.064706 +500.62 0.22985 +501.3 0.162247 +502.42 0.264617 +684.28 0.107199 +687.72 0.741699 +688.54 0.656713 +690.16 2.378653 +740.02 0.110096 + +# SampleName = Phosphatidylethanolamine lyso 18:2 +# InChI = InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h11-12,14-15,22,25H,2-10,13,16-21,24H2,1H3,(H,27,28)/b12-11-,15-14- +# InChIKey = DTTGTTCKWRAIFM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.736622000009902 +# MSLevel = MS2 +# IonizedPrecursorMass = 476.28 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +152.88 0.174586 +196.25 0.220927 +213.91 1.723227 +226.94 0.08406 +279.03 100 +279.67 0.148721 +334.82 0.071128 +393.79 0.071128 + +# SampleName = Phosphatidylethanolamine 19:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = PITVJCPCBXGCHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.120850000025712 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.56 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +248.66 2.067726 +283.13 40.275697 +284.19 6.442913 +297.14 100 +298.07 16.062331 +303.21 7.28199 +326.94 76.475877 +328.2 8.210968 +445.83 4.525022 +476.14 7.042254 +488.2 1.91789 +494.14 69.193887 +504.03 1.91789 +657.48 2.966737 +719.82 1.827989 +722.06 1.648187 +722.77 6.113275 +725.86 1.408451 +728.16 8.360803 +729.26 41.893917 +730.1 58.705424 +740.82 2.577165 +745.09 1.91789 +785.82 1.947857 +798.66 1.91789 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:5 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,30,32,35,38,42H,3-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = IRRKKHCAJLHSJE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.71 0.213651 +231.2 0.487392 +239.45 0.137983 +243.22 0.300447 +251.03 0.914695 +252.3 0.351635 +254.86 0.300447 +258.82 0.752231 +281.12 0.389469 +282.89 0.569737 +285.07 15.260499 +285.99 0.89244 +292.89 0.545256 +303.23 1.210691 +307.24 0.12463 +312.2 0.224779 +327.16 1.28636 +329.13 100 +330.2 13.675917 +375.13 0.60312 +377.12 0.162464 +401.27 0.264839 +418.19 3.832373 +419.11 0.416175 +434.47 0.291545 +436.08 39.999555 +437.14 6.538624 +438.02 1.230721 +439.18 0.665435 +444.59 0.137983 +462.22 0.925823 +708.86 0.151336 +712.42 0.47849 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:1 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ +# InChIKey = GJEZRMBBMQUCBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +280.98 100 +282.13 11.607449 +446.18 2.524849 +447.33 4.238547 +464.26 23.31772 +465.33 2.501999 +507.03 1.942191 +572.93 0.456986 +631.45 2.010739 +664.85 0.582657 + +# SampleName = Phosphatidylethanolamine lyso 18:1 +# InChI = InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- +# InChIKey = FEVAUEZKXSRQPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 478.29 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +214.02 6.712438 +255.04 0.78465 +259.29 0.711089 +281.22 100 +282.23 1.035984 +303.03 5.161528 +395.72 0.435236 +408.02 0.680439 +417.2 0.404585 +420.08 0.404585 +421.21 0.576228 +443.06 0.582358 +446.07 0.986943 + +# SampleName = Phosphatidylethanolamine 18:2-20:4 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- +# InChIKey = VTQZPEHDNCIYJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.22 11.008162 +279.2 37.10567 +280.2 9.706596 +284.31 4.720935 +303.02 100 +304.24 10.611074 +326.93 2.117803 +450.82 2.228105 +453.22 1.742775 +457.85 2.360468 +476.08 33.620119 +476.97 3.46349 +502.74 1.389808 +588.55 4.301787 +679.44 4.059122 +687.98 4.566512 +701.41 1.98544 +742.77 1.941319 + +# SampleName = Phosphatidylethanolamine lyso 17:0 +# InChI = InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27) +# InChIKey = SZAICHDWEOHRLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 466.29 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +195.89 0.976484 +214.02 4.847749 +269.17 100 +270.23 0.508465 +325.35 0.930259 +377.33 0.346681 +383.06 0.745363 +383.85 0.375571 +445.95 0.699139 + +# SampleName = Phosphatidylethanolamine 18:1-20:4 +# InChI = InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = QBVUKWXEFSHJOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790220000535555 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.52 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.2 0.047977 +256.99 0.067168 +259.15 7.784541 +259.97 0.326243 +281.22 49.64996 +282.19 1.81276 +284.41 0.141244 +301 0.23336 +303.04 100 +304.14 7.522012 +327.31 0.079066 +328.07 0.097489 +362.8 0.135103 +426.03 0.072925 +460.1 1.765166 +478.11 25.557108 +479.12 1.071996 +481.91 0.849383 +500.15 1.861504 + +# SampleName = Phosphatidylethanolamine 18:1-22:6 +# InChI = InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VPTWUJPVIKSANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.52 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.08 1.512673 +230.12 0.19299 +245.1 0.168177 +249.04 0.297756 +254.62 0.457662 +281.15 87.180877 +282.23 9.324168 +283.15 47.2816 +284.14 3.004209 +309.03 1.216755 +325.2 0.104766 +327.07 100 +328.09 9.760693 +460.15 3.79271 +460.93 0.129579 +478.06 46.267943 +479.09 5.228188 +506.09 1.248001 +524.04 2.471189 +525.18 1.179076 +714.5 0.130498 +731.52 0.168177 + +# SampleName = Phosphatidylethanolamine alkenyl 20:1-18:2 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- +# InChIKey = GPGJCRAIGHOCDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.07 100 +279.98 27.60463 +453.62 2.997922 +492.24 33.897299 +493.4 2.671416 +575.65 4.600772 +630.78 2.315227 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:3 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ +# InChIKey = QUEBLWWLERMNAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.21 0.232598 +238.72 0.149375 +255.22 0.172848 +258.9 0.256071 +261.96 0.160044 +270.14 0.315821 +279.08 0.426785 +281.17 0.791686 +287.07 0.740472 +288.59 0.123768 +303.21 0.418249 +305.11 100 +306.1 11.331143 +375.03 0.160044 +418.22 4.884555 +419.21 0.945329 +419.9 0.416115 +436.09 20.30003 +437.23 1.594042 +460.34 0.341428 +462.19 0.172848 +485.1 0.172848 +634.46 0.313687 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:5 +# InChI = InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = RPMVRPOBBVLOLS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.635726000107752 +# MSLevel = MS2 +# IonizedPrecursorMass = 720.50 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.33 14.279749 +257.09 27.181628 +257.92 4.425887 +301.09 100 +302.37 19.373695 +303.02 1.461378 +391.08 4.008351 +419.1 2.588727 +436.26 41.920668 +437.09 8.392484 +490.87 3.298539 + +# SampleName = Phosphatidylethanolamine 19:1-22:6 +# InChI = InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,32-35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-31,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,34-32-,35-33- +# InChIKey = ALIRENPDFGUYQE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.54 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.08 4.981171 +282.08 1.232455 +283.08 36.10065 +284.25 8.50736 +285.19 2.773023 +295.1 73.707634 +296.21 11.811024 +305.08 0.958576 +309.21 8.010955 +310.13 1.72886 +311.04 3.954125 +327.05 69.633687 +327.94 19.257104 +492.05 54.382061 +492.9 4.262239 +505.91 1.06128 +539.23 3.064019 +714.2 2.430674 +715.15 3.303663 +727.11 2.156796 +740.99 1.283807 +742.07 100 +743.01 4.1253 +769.86 1.472099 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:0 +# InChI = InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ +# InChIKey = RGAPGIRIYHJSJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.6488859999840315 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.31 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +195.89 100 +196.97 6.322282 +260.2 4.356207 +267.14 22.552043 +366.49 2.31303 +381.77 5.975328 +382.7 7.401696 +401.01 3.315343 +403.09 55.435621 +404.12 9.136469 +404.97 10.717039 +422.13 3.08404 + +# SampleName = Phosphatidylethanolamine 22:5-22:6 +# InChI = InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = IWZCRDQSSLJDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790220000535555 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.52 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.13 47.175278 +284 3.13858 +285.17 9.753742 +312.22 2.607436 +327.12 64.896185 +328.16 11.395461 +329.13 100 +505.97 4.490584 +525.65 20.231772 +526.28 27.909223 +527.25 13.085466 +616.36 5.021729 +731.74 9.802028 +749.52 7.484307 +762.03 78.126509 +762.69 9.946886 +816.84 3.13858 + +# SampleName = Phosphatidylethanolamine 22:6-22:6 +# InChI = InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RBDNSJMXMWTPCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.51 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +283.07 51.450419 +284.09 7.003277 +309.29 0.776793 +327.05 100 +328.01 7.852895 +437.1 0.776793 +506.28 5.935186 +524.06 33.292875 +524.98 4.867096 +581.79 1.177327 +629.6 2.28183 +747.25 2.718777 +760.33 20.148076 +784.11 1.844884 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:0 +# InChI = InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b36-33+ +# InChIKey = LGFRBARRRZCSBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 730.57 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +282.23 0.460411 +283.27 2.906158 +284.3 0.290323 +294.21 0.607038 +311.15 100 +312.19 8.912023 +375.23 0.882698 +380.95 0.193548 +401.82 0.175953 +410.21 0.293255 +418.06 1.826979 +419.1 1.02346 +421.07 0.214076 +436.14 17.709677 +437.32 2.090909 +464.42 0.469208 +566.62 0.375367 +567.6 0.190616 +624.39 0.354839 +646.73 0.750733 +647.56 0.360704 +648.63 0.788856 +656.41 0.721408 +669.92 0.542522 +694.12 0.246334 + +# SampleName = Phosphatidylethanolamine 22:6-24:6 +# InChI = InChI=1S/C51H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17-18,20-21,23,25-28,31-34,37-40,49H,3-5,7,10,13,16,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,11-9-,14-12-,17-15-,20-18-,23-21-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38- +# InChIKey = RYRYLVYZMTURGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.54 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.04 35.564697 +284.29 4.151085 +310.97 5.684368 +327.24 100 +328.13 7.8908 +355.17 26.028422 +356.28 7.816006 +505.89 2.318624 +551.96 40.38893 +553.38 2.879581 +656.47 3.178758 +788.27 11.069559 +804.26 14.360509 +844.05 5.684368 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:4 +# InChI = InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = LLGDMLIODPBDGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +284.25 1.936376 +287.41 7.244122 +288.29 1.625173 +293.08 1.158368 +327.29 1.037344 +331.12 100 +331.96 16.182573 +444.3 7.036653 +447.39 2.99101 +462.14 36.998617 +462.85 0.985477 +506.45 2.403181 +510.25 0.93361 +692.79 2.23029 +695.3 2.213001 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = NDDBMPXGHSKRHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.19 2.085881 +256.14 0.191729 +279.12 0.191729 +281.15 44.031602 +282.13 4.786619 +307.13 100 +308.15 13.91359 +309.2 0.561965 +375.38 0.211563 +376.07 0.231397 +401.13 0.300817 +402.45 0.373541 +418.17 3.771776 +419.47 0.155367 +421.22 0.228092 +433.91 0.472712 +436.04 11.850848 +437.09 3.2032 +444.4 1.292519 +462.21 7.136954 +463.13 2.694126 +470.26 0.284288 +628.16 0.376847 +642.78 0.280982 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = RKVZUTPSIGLURV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.06 0.406923 +239.2 0.278313 +259.41 0.040429 +287.24 4.644316 +288.12 0.407509 +296.27 0.119821 +305.15 0.952124 +313.19 0.476355 +313.85 0.181636 +315.48 0.096091 +329.12 0.445594 +331.11 100 +332.18 6.473273 +375.05 0.135055 +418.11 4.808374 +419.13 0.367666 +436.07 29.055903 +437.24 2.138325 +462.04 0.55399 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:4 +# InChI = InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = QDRJMAHGAQYRIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.0143379998435194 +# MSLevel = MS2 +# IonizedPrecursorMass = 722.51 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +205.09 0.24929 +230.94 0.053419 +247.19 0.080871 +255.11 0.490419 +256.48 0.193892 +259.16 8.240674 +259.95 0.050946 +285.2 0.379871 +301.45 0.043032 +303.03 100 +304.07 2.593558 +306.85 0.066774 +375.13 0.366269 +381.75 0.057376 +391.25 0.151355 +392.09 0.089774 +418.14 5.947105 +419.23 0.189688 +432.64 0.103624 +436.18 39.274833 +437.22 0.863365 +437.84 0.012366 +481.88 0.334118 +483.23 0.090269 +484.31 0.07543 +492.85 0.199828 +553.01 0.118462 +641.21 0.055892 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:5 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = UZKXXUJVNWVEAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.99 35.523114 +258.14 4.939173 +285.39 2.335766 +301.09 100 +302.13 15.620438 +302.83 12.043796 +304.25 2.652068 +329.24 12.16545 +419.92 1.946472 +438 2.214112 +446.07 4.403893 +462.38 1.678832 +464.22 91.946472 +465.25 14.452555 +727.27 4.014599 + +# SampleName = Phosphatidylethanolamine alkenyl 17:0-22:4 +# InChI = InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,21-22,25,27,31,33,36,39,43H,3-16,18,20,23-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b19-17-,22-21-,27-25-,33-31-,39-36+ +# InChIKey = HYJDBLFZSYMOCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03546999994341604 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.56 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +287.22 3.681047 +313.34 2.135651 +329.1 0.440009 +331.04 100 +332.17 9.025542 +390.53 1.223439 +432.18 5.247907 +433.21 3.30543 +450.17 22.537025 +451.1 4.711311 +476.52 0.622451 +497.72 1.706375 +558.46 1.641983 +587.62 0.912213 +677.95 0.804894 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:1 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ +# InChIKey = GJEZRMBBMQUCBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.37 0.026876 +264.28 0.026876 +267.19 0.260635 +281.06 100 +282.11 5.258933 +283.14 0.059628 +309.32 0.191933 +403.11 0.290881 +404.35 0.188476 +436.16 0.033444 +446.24 2.757148 +447.08 0.27377 +460.03 0.056863 +462.4 0.048394 +464.16 19.114411 +465.33 1.415863 +505.31 0.031715 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:3 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,24,26,30,32,35,38,42H,3-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b21-19-,26-24-,32-30-,38-35+ +# InChIKey = IAZMKBZMIIUNID-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.05 0.083727 +260.91 0.108646 +262.04 0.257162 +267.33 0.118613 +268.34 0.240217 +282.95 0.173435 +286.95 0.563164 +288.18 0.219285 +303.01 0.584096 +305.12 100 +306.16 8.998664 +307.33 0.186392 +309.38 0.049838 +333.21 0.529275 +403.19 0.133565 +419.03 0.168451 +446.35 3.659071 +447.3 0.328928 +464.13 21.230788 +465.22 2.841736 +482.18 0.060802 +484.22 0.235233 +484.99 0.077747 +513.06 0.112633 +735.72 0.072763 + +# SampleName = Phosphatidylglyceride 18:1-18:2 +# InChI = InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39-40,43-44H,3-21,23,25-26,31-38H2,1-2H3,(H,47,48)/b24-22-,29-27-,30-28- +# InChIKey = YNBZQPMSTPSIJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 771.52 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +279.18 69.706633 +280.07 26.147959 +281.19 100 +282.2 26.211735 +298.98 7.047194 +309.43 5.867347 +326.41 2.455357 +365.27 8.354592 +416.26 5.67602 +461.59 3.252551 +489.26 1.371173 +507.18 8.896684 +509.31 3.985969 +510.35 5.484694 +636.06 8.514031 +680.53 6.377551 +710.86 1.371173 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = QBAQUPWJTLVJBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999868844 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.29 0.310078 +267.35 0.700348 +279.07 100 +280.25 9.639134 +420.04 0.882117 +446.55 1.49158 +464.15 19.919808 +465.16 1.924619 +643.49 0.427693 + +# SampleName = Phosphatidylglyceride 16:0-18:1 +# InChI = InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37-38,41-42H,3-25,27,29-36H2,1-2H3,(H,45,46)/b28-26- +# InChIKey = JITAGSMRIUAUGR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407059999390185 +# MSLevel = MS2 +# IonizedPrecursorMass = 747.52 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +239.64 0.275294 +249.05 0.275294 +255.08 35.557537 +256.03 5.513752 +281.09 100 +282.05 8.995569 +283.11 12.204714 +284.12 10.335335 +291.08 0.508639 +327.09 23.342335 +328.07 15.059909 +329.21 1.022522 +376.09 0.351328 +391.04 14.952413 +392.02 2.270523 +409.07 0.146824 +417 0.873076 +418.12 1.337144 +419.1 1.004169 +420.32 0.225479 +436.05 20.851577 +437.14 13.843371 +438.04 0.616135 +449.01 0.262185 +465.03 7.959938 +466.13 1.21916 +483.22 8.607535 +484.25 1.153614 +490.97 2.343934 +492.33 0.69479 +509.07 1.798589 +510.29 0.246454 +586.74 0.35395 +681.73 0.133714 +704.16 0.188773 +727.78 0.511261 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:3 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h22-23,26,28,32,34,37,40,44H,3-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b23-22-,28-26-,34-32-,40-37+ +# InChIKey = VBVLUHGCJVMQFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.14 1.031553 +267.02 2.817268 +297.1 0.693481 +305.11 0.788835 +315.31 1.040222 +331.18 1.135576 +333.25 100 +334.26 13.418863 +404.28 0.988211 +445.98 1.040222 +464.11 15.083218 +465.19 4.915049 +492.5 0.528779 +555.33 1.352288 +595.57 1.369626 +615.62 0.554785 +621.76 0.502774 +699.39 0.450763 +720.63 1.083564 +754.77 0.598128 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:0 +# InChI = InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+ +# InChIKey = ALJUYAAJNSNTHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.085278000071412 +# MSLevel = MS2 +# IonizedPrecursorMass = 758.61 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +267.2 0.756837 +284.11 0.339736 +309.31 0.383464 +311.1 100 +312.17 15.335195 +339.15 6.273336 +340.27 2.852434 +403.14 1.305123 +436.18 0.908204 +446.28 3.87164 +447.22 0.487739 +453.81 0.242188 +464.14 22.705103 +465.14 2.596791 +489.86 0.376737 +618.08 0.168186 +657.36 0.205187 +701.18 0.511285 +739.94 0.679471 + +# SampleName = Phosphatidylethanolamine alkenyl 20:0-22:6 +# InChI = InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ +# InChIKey = GWWKPJFGKBNJDJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.58 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.97 0.442512 +229.58 0.900282 +249.08 0.656138 +266.81 0.656138 +283.18 37.453269 +284.07 11.726558 +327.11 100 +328.03 16.823072 +328.68 0.190738 +474.27 17.47158 +475.34 1.915007 +492.14 93.278401 +493.28 16.113527 +501.33 0.907912 +578.72 0.701915 +682.28 0.78584 + +# SampleName = Phosphatidylglyceride 18:2-18:2 +# InChI = InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39-40,43-44H,3-20,25-26,31-38H2,1-2H3,(H,47,48)/b23-21-,24-22-,29-27-,30-28- +# InChIKey = WZACVMOHPZANSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 769.50 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +279.06 100 +280.16 16.656669 +283.41 2.979404 +489.21 4.519096 +507.2 4.519096 +536.63 2.159568 +684.23 2.09958 +688.49 1.379724 +710.09 4.179164 +733.75 2.959408 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-24:4 +# InChI = InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,34,36,39,42,46H,3-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,36-34-,42-39+ +# InChIKey = LAUMCRQBKCWQHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.914721999919493 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.60 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.18 0.220481 +260.94 0.112637 +267.28 0.359479 +272.96 0.153378 +287.26 0.584753 +315.53 0.510461 +316.15 0.330721 +342.23 0.428979 +359.14 100 +360.19 16.186162 +405.04 0.086275 +446.25 5.257986 +447.22 0.577564 +464.17 17.942819 +465.26 3.338366 +494.31 0.301963 +500.86 0.548805 +518.23 0.359479 +594.61 0.167757 +717.86 0.263618 +719.77 0.141395 +732.28 78.481559 +746.12 0.138999 +746.99 0.127016 +763.04 0.342704 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = RZZGAMUARHRLJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +224.93 0.126006 +259.16 8.566015 +260.08 0.418401 +267.27 0.171766 +283.15 0.115123 +284.73 0.457999 +285.34 0.344319 +286.18 0.17452 +303.01 100 +304.09 4.292973 +305.32 0.078278 +403.33 0.289118 +418.89 0.120499 +446.25 6.135459 +447.21 0.72522 +464.17 42.484053 +465.22 2.740128 +481.91 0.159834 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:2 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h24,26,30,32,35,38,42H,3-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30-,38-35+ +# InChIKey = PWKATOOFMDDUBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.2 0.137274 +289.45 0.237403 +307.1 100 +308.13 11.84916 +309.16 2.380491 +310.35 0.457041 +326.63 0.227713 +335.23 0.708979 +403.24 0.298773 +443.97 0.505491 +446.14 3.418928 +446.83 0.285853 +462.42 0.445736 +464.1 20.03553 +465.21 2.887597 +473.42 0.072674 +491.12 0.182494 +550.65 0.117894 +672.42 0.591085 +673.09 0.335917 +710.57 0.326227 +733.44 0.282623 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:6 +# InChI = InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = FIJFPUAJUDAZEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.54 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +219.26 0.102988 +229.2 2.429184 +229.82 0.269921 +240.92 0.341915 +249.1 0.908184 +250.28 0.256545 +257.2 0.125064 +268.02 0.522551 +280.96 0.470024 +283.12 47.099759 +284.14 3.763348 +307.59 0.246975 +308.95 1.997114 +310.04 0.14725 +327.04 100 +328.09 8.745475 +403.16 1.349498 +419.16 0.278295 +446.17 11.458935 +447.18 1.48 +462.74 0.158669 +464.15 92.414796 +465.17 11.334958 +506.09 0.092004 +511.17 0.370082 +613.86 0.167477 +687.22 0.369212 +688.04 0.169544 + +# SampleName = Phosphatidylglyceride 18:2-20:4 +# InChI = InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41-42,45-46H,3-12,14,16-18,21-22,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- +# InChIKey = YOXNNFKWZGKUBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 793.50 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +258.97 5.522766 +279.07 77.655987 +285.21 3.372681 +303.15 100 +304 42.074199 +439.09 5.059022 +464.17 5.986509 +531.13 11.003373 +695.67 3.667791 +703.3 7.166948 +711.2 3.372681 +718.95 3.836425 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = GZMXKUALKXYCMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.57 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +230.82 0.051666 +233.17 0.385749 +245.21 0.075885 +247.33 0.041172 +260.16 0.085303 +265.13 0.124591 +267.31 0.07871 +268.17 0.023815 +275.11 0.041172 +287.15 4.968852 +288.04 0.311613 +313.25 0.11746 +329.12 0.409429 +331.13 100 +332.16 10.749835 +342.63 0.048034 +350.31 0.117729 +403.21 0.648655 +446.14 4.845068 +447.26 0.682292 +464.14 33.278258 +465.27 3.181788 +509.8 0.19496 +510.59 0.125533 +704.39 0.116115 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:4 +# InChI = InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = LLGDMLIODPBDGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.15 0.567931 +256.16 0.046367 +259.2 0.056101 +265.19 0.071728 +265.87 0.055589 +287.15 4.357215 +288.31 0.523358 +295.03 0.116046 +296.33 0.065836 +305.49 0.039963 +311.01 0.079925 +313.3 0.256171 +329.29 0.265137 +331.17 100 +332.18 9.305674 +401.3 0.291267 +402.08 0.099138 +419.27 0.126805 +432.13 0.144481 +444.14 4.164575 +445.24 0.586376 +462.17 27.135699 +463.25 2.674683 +466.12 0.078132 +484.16 0.036632 +510.18 0.085305 +510.89 0.056101 +701.97 0.095808 +716.82 0.073521 +718.3 0.07557 +733.14 0.13449 +775.99 0.140894 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:1 +# InChI = InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h32,34,37,40,44H,3-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b34-32-,40-37+ +# InChIKey = MIKCEBQQTIVKSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5647859998798594 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.62 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.07 0.516867 +267.05 0.187409 +268.16 0.109819 +309.12 2.720414 +311.08 5.529162 +312.12 1.298732 +323.15 0.059684 +337.19 100 +338.16 16.511089 +365.25 4.764008 +366.14 0.66369 +403.01 0.376012 +403.91 0.226801 +418.33 0.220832 +420.12 0.066847 +434.7 0.087139 +436.31 0.598038 +446.16 2.57001 +447.17 0.461957 +464.17 13.719054 +465.26 2.060305 +472.03 0.38198 +490.2 1.124454 +492.1 0.428534 +546.25 0.181441 +555.7 0.066847 +567.27 0.10027 +588.73 0.182634 +604.55 0.074009 +630.58 0.079977 +708.44 0.127725 +741.53 0.297228 +742.46 0.107432 +761.53 0.249481 +766.02 0.081171 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-24:5 +# InChI = InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,28,30,34,36,39,42,46H,3-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ +# InChIKey = OXSYLAKUJGJRGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.59 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.36 0.328016 +258.82 0.508104 +267 0.848984 +283.18 4.077695 +284.19 1.665809 +285 0.437355 +309.37 0.829689 +313.06 10.142784 +314.28 0.469514 +321.36 1.016208 +327.09 5.421919 +328.24 1.916645 +328.91 0.829689 +357.12 100 +358.17 9.25521 +375.07 1.177 +403.27 2.829946 +419.16 0.668896 +421.22 0.398765 +446.11 2.849241 +447.12 0.649601 +464.19 32.190635 +465.2 3.485979 +474.36 1.47929 +476.21 1.157705 +492.65 3.434525 +493.46 3.749678 +494.4 0.508104 +677.96 1.376383 +680.51 0.328016 +723.01 0.688191 +728.19 0.437355 +728.97 0.578853 +744.59 0.617443 + +# SampleName = Phosphatidylethanolamine alkenyl 18:2-22:6 +# InChI = InChI=1S/C45H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,27-25-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = CQUWHUPPHYSSCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.014337999957206 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.51 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.04 9.964593 +255.11 11.68437 +259.31 13.75822 +260.3 4.80526 +281.03 6.322711 +283.13 10.065756 +284.24 6.373293 +303.43 10.116338 +304.23 31.664138 +309.36 5.766313 +327.01 100 +443.17 9.509358 +460.16 30.703085 +461.3 23.621649 +466.17 6.322711 +676.45 3.743045 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-20:1 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,35,38,42H,3-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-,38-35+ +# InChIKey = REJQSLUNBGQJLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.57 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +265.32 0.164717 +281.14 1.471455 +282.1 0.106386 +304.95 0.055726 +306.21 0.050805 +309.14 100 +310.24 6.445683 +323.37 0.022001 +401.14 0.523534 +421.14 0.099149 +444.24 4.073639 +445.19 0.356067 +462.11 16.762076 +463.02 1.425716 +463.62 0.037778 +472.37 0.043712 +476.34 0.035607 +490.11 0.305697 +491.15 0.074253 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-18:2 +# InChI = InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- +# InChIKey = LJTFYNCGYVJVFV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.59 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.12 100 +280.11 22.674783 +431.33 0.913079 +476.25 6.678006 +494.28 36.800645 +495.18 8.08343 +536.86 0.599767 +592.03 1.459135 +592.79 0.841465 +630.55 0.957837 +674.15 2.049951 +697.21 0.653478 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-20:4 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ +# InChIKey = YJPYELPDWSEQHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.19 0.042171 +255.01 0.064956 +259.07 8.807525 +260.45 0.311858 +265.23 0.149637 +267.28 0.069717 +281.27 0.083321 +282.96 0.191808 +285.08 0.662146 +286.24 0.142156 +300.93 0.504006 +303.04 100 +304.06 2.815905 +327.13 0.060535 +328.23 0.299955 +401.09 0.744446 +402.14 0.083661 +418.88 0.101005 +419.49 0.152018 +437.2 0.195889 +444.17 6.192271 +462.08 42.199807 +463.04 1.39707 +463.77 0.110528 +482.1 0.07958 +552.74 0.115969 +665.95 0.211533 + +# SampleName = Phosphatidylglyceride 20:4-22:6 +# InChI = InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = WAHLPBOVXFIGAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 841.50 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +259.04 4.814815 +283.18 58.765432 +285.07 10.123457 +303.17 100 +304.34 18.395062 +327.16 75.432099 +329.3 4.876543 +330.89 8.024691 +530.78 6.54321 +555.15 6.666667 + +# SampleName = Phosphatidylethanolamine alkenyl 19:0-20:4 +# InChI = InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,36,39,43H,3-12,14,16-18,20,22-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b15-13-,21-19-,27-25-,33-31-,39-36+ +# InChIKey = OVZSKAHQJGVGGL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03546999994341604 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.56 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.05 8.153388 +303.12 100 +304.15 16.269546 +460.18 5.435592 +478.31 43.373045 +479.27 11.913626 +538.07 3.536858 +577.25 3.611318 +680.32 3.350707 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-20:4 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- +# InChIKey = MAYZJBKZHVGHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.74 3.305389 +259.25 8.287425 +260.21 1.317365 +281.2 2.682635 +283.12 1.197605 +284.11 4.718563 +303.01 100 +304.13 15.017964 +377.13 2.946108 +418.9 2.419162 +419.84 6.946108 +420.45 2.467066 +438.29 33.269461 +439.06 7.281437 +679.68 1.60479 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-18:1 +# InChI = InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,42H2,1-2H3,(H,44,45)/b30-28- +# InChIKey = LULOMARGYGRZLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 730.57 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.1 100 +282.14 13.615734 +309.04 0.717967 +310.2 0.27693 +405.13 1.056437 +438.08 0.36924 +448.15 5.095002 +449.38 0.233339 +466.18 28.428934 +467.17 5.102695 +484.61 0.217954 +659.97 0.233339 +730.48 0.320521 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:6 +# InChI = InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = MEWSEYMCACAAEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 772.53 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +226.81 0.275447 +228.98 1.808016 +230.04 0.081515 +231.17 0.184924 +241.16 0.24378 +249.22 0.631154 +259.19 0.361931 +263.09 0.147579 +265.39 0.566837 +266.26 0.168108 +267.18 0.230513 +281.18 3.754929 +283.05 44.078837 +284.02 3.358547 +309.06 0.485814 +327.08 100 +328.07 6.714964 +401.12 1.001056 +402.04 0.803356 +417.32 0.34566 +419.06 0.187381 +444.22 13.98732 +445.41 0.572133 +462.12 87.523791 +463.16 11.410673 +491.05 0.803793 +506.2 0.259068 +507.26 0.209001 +509.12 1.140172 +699.08 0.094455 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:4 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- +# InChIKey = DTYWTGFWGGLGBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.19 9.29077 +260.36 1.014157 +285.15 0.66703 +289.65 1.082222 +303.06 100 +304.14 17.580996 +304.87 1.231963 +307.09 3.151375 +308.25 0.435611 +333.17 52.239314 +334.25 10.066703 +418.44 1.388511 +419.35 0.592159 +421.29 0.585353 +436.15 16.886741 +437.24 3.226246 +448.25 6.037299 +464.41 0.986932 +465.1 0.592159 +466.18 59.154642 +467.13 9.256738 +511.87 0.510482 +692.05 0.816771 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-16:0 +# InChI = InChI=1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43) +# InChIKey = FENSRZKRANTRCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 704.56 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101010011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.08 100 +256.02 9.392292 +283.15 5.80996 +284.14 0.281435 +311.19 0.820454 +417.26 0.763213 +420.25 0.496089 +436.31 1.998664 +438.05 0.772753 +448.19 5.189849 +449.69 0.467468 +466.21 22.185652 +467.2 5.910132 +540.19 0.200343 +605.95 0.467468 +614.38 0.224194 +621.47 0.362526 +644.07 1.120969 +668.41 1.373784 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-18:2 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- +# InChIKey = RFXWTAVLHHOPPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.14 100 +280.08 17.150635 +283.29 0.862069 +405.35 2.790381 +448.25 1.519964 +466.25 28.697822 +467.62 1.814882 +696.28 3.31216 + +# SampleName = Phosphatidylethanolamine lyso 20:1 +# InChI = InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- +# InChIKey = URXPORXPKXWHEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.786429999967368 +# MSLevel = MS2 +# IonizedPrecursorMass = 506.33 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +195.78 0.54792 +214.04 0.659361 +309.05 100 +310.08 20.681649 +329.67 1.040119 +355.05 0.752229 +446.76 2.906761 + +# SampleName = Phosphatidylethanolamine lyso 20:3 +# InChI = InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h10-11,13-14,16-17,24,27H,2-9,12,15,18-23,26H2,1H3,(H,29,30)/b11-10-,14-13-,17-16- +# InChIKey = BGJVXSMYONPLDN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.29 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +152.87 1.049024 +213.88 0.517519 +305.06 100 +306.11 9.32233 +328.9 1.174907 +352.77 2.237919 +358.57 1.538569 +361.19 0.8602 +420.73 0.587454 +441.29 0.811246 + +# SampleName = Phosphatidylethanolamine lyso 20:4 +# InChI = InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- +# InChIKey = SOFGMCJQWLTKCE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.736622000009902 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.28 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +177.2 0.170643 +196.01 0.127982 +205.09 0.693036 +213.99 1.928588 +257.39 0.085321 +259.19 5.247271 +267.08 0.045076 +284.82 0.031392 +300.58 0.094981 +303.06 100 +303.86 0.504685 +321.74 0.0491 +358.93 0.303455 +383.05 0.20284 +384.86 0.057954 +417.88 0.134422 +428.14 0.062784 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-22:4 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,44H,3-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32- +# InChIKey = ZGPUIIVBMRUOLZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.14 1.124838 +233.91 0.268082 +279.15 0.442197 +287.13 6.406323 +288.22 0.234917 +303.08 0.237681 +307.28 0.284664 +314.13 0.298483 +331.09 100 +332.16 16.021336 +335.06 0.704751 +336.19 0.735152 +338.19 0.500235 +361.27 0.718569 +362.17 0.516817 +405.17 0.563801 +419.07 0.221098 +423.29 0.2819 +448.11 5.1737 +449.38 1.251969 +452.98 0.223862 +462.19 0.110549 +466.13 39.692673 +467.16 5.204101 +718.93 1.033635 +780.69 0.596965 + +# SampleName = Phosphatidylglyceride 16:0-20:2 +# InChI = InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- +# InChIKey = BWROGLIMDHGHPP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 773.53 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +255.21 41.774383 +255.95 3.133568 +283.32 4.034469 +284.13 3.270662 +285.22 3.975715 +307.14 100 +308.21 12.945554 +327.12 2.271837 +329.13 7.226792 +331.08 2.97689 +391.18 14.88445 +443 3.074814 +444.2 2.702703 +462.2 10.282021 +464.2 13.709362 +464.93 3.799452 +466.13 11.182922 +483.16 3.113984 +484.11 1.625539 +492.64 3.270662 +517.26 2.604779 +534.88 1.840971 +685.12 4.602429 +692.43 2.839796 +714.34 1.840971 +741.3 3.936545 + +# SampleName = Sphingomyelin d18:0-C22:0 +# InChI = InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m1/s1 +# InChIKey = FONAXCRWZQFJHY-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 847.69 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +301.1 3.130133 +475.18 1.341486 +499.04 0.921701 +513.89 1.387114 +633.44 0.821318 +667.13 2.36357 +761.06 0.876072 +765.31 1.889031 +765.94 1.441869 +772.79 9.016244 +773.5 100 +782.71 1.131593 +787.79 1.907282 +797.46 1.432743 + +# SampleName = Phosphatidylethanolamine lyso 16:0 +# InChI = InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) +# InChIKey = CKPBBEOJHAPPBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.28 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +140.06 0.073429 +152.82 0.42281 +195.92 2.291704 +213.92 1.672292 +255.08 100 +256.34 0.159886 +408.03 0.073429 +409.39 0.099485 +420.15 0.325694 + +# SampleName = Phosphatidylinositol 16:0-18:2 +# InChI = InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,35,38-43,46-50H,3-19,21,23-25,27,29-34H2,1-2H3,(H,51,52)/b22-20-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = UKUWCMCEVNAMQA-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 833.52 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.84 24.544571 +241.99 1.086267 +255.2 43.2774 +256.2 3.837863 +258.74 2.586753 +261.25 0.426899 +262.04 0.405765 +279.16 32.917706 +280.15 3.410964 +296.9 16.386999 +297.88 0.76081 +314.92 3.060146 +390.94 56.46477 +392.07 8.347775 +409.18 5.651126 +414.98 9.691872 +416.28 0.431126 +417.06 0.236696 +417.84 1.428632 +419.29 0.333911 +434.94 0.215563 +436.45 0.642462 +464.16 0.984826 +479.41 0.409992 +496.78 1.661101 +497.42 0.312777 +498.06 0.452259 +524.06 0.190202 +553.07 100 +554.15 16.695549 +571.1 24.113445 +572.01 4.476098 +577.12 13.736844 +578.22 5.207321 +594.84 1.648421 +596.13 1.382138 +735.63 0.803077 +746.1 6.66554 +750.79 0.236696 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-22:6 +# InChI = InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32- +# InChIKey = CFLIAMAPAOTPGM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.3 0.297027 +228.96 2.261618 +230.86 0.210492 +232.27 0.470098 +241.09 0.456066 +249.13 0.963585 +250.02 0.301705 +251.14 0.664219 +271.2 0.465421 +281.36 1.747082 +283.12 52.169235 +284.18 2.535257 +285 8.756461 +286.04 0.280656 +289.09 0.264284 +291.21 0.210492 +309.35 0.811563 +311.09 0.229202 +327.04 81.822859 +328.14 14.432724 +329.08 65.4349 +329.95 6.204832 +330.67 0.60341 +357.01 0.580022 +403.12 0.879388 +405.07 1.171738 +446.34 4.616788 +447.19 0.923825 +448.23 14.57773 +449.21 0.339126 +464.2 31.58781 +465.27 5.070515 +466.17 100 +467.25 14.180134 +513.38 0.612765 +631.13 0.191781 +688.13 0.229202 +702.25 87.697921 +712.84 0.266623 + +# SampleName = Phosphatidylethanolamine alkyl 18:1-20:1 +# InChI = InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,42H,3-28,33-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30- +# InChIKey = MECYDABSYWGKLH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.59 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +282.15 0.438978 +309.08 100 +310.22 17.185327 +311.13 1.881954 +394.85 0.512865 +404.18 0.443324 +446.28 2.829451 +447.26 1.369089 +464.09 25.838839 +465.09 3.976878 +519.29 0.317281 +674.13 0.538943 + +# SampleName = Phosphatidylinositol 16:0-20:3 +# InChI = InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = TYVNWAWTRSCTFD-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.53 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.97 0.571216 +255.18 32.062585 +256.05 8.530982 +296.95 24.475351 +297.92 1.142431 +305.11 25.282503 +306.18 1.899913 +314.92 2.644977 +347.16 1.552217 +391.02 40.705327 +392.09 6.606234 +409.26 1.924749 +440.96 9.20154 +442.02 1.912331 +461.01 0.856824 +491.29 1.47771 +553.07 100 +554.17 14.118962 +571.11 16.130635 +572.13 7.016019 +577.04 1.254191 +595.28 1.800571 +603.11 4.147523 +604.13 7.078108 +621.43 5.066435 +622.08 0.844406 +697.21 2.173103 +755.4 2.073761 +770.83 1.20452 +772.24 4.842916 +808.12 4.346206 + +# SampleName = Phosphatidylinositol 16:0-20:5 +# InChI = InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = CTYGZBOFLKSVSJ-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 855.50 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.86 11.149294 +255.09 31.386025 +256.03 3.741886 +258.97 7.407407 +296.95 9.087438 +301.41 5.460099 +302.33 2.710958 +388.93 4.620084 +391.13 74.188622 +392.12 7.063765 +420.37 5.231004 +436.69 13.249332 +438.09 1.832761 +553 100 +554.13 28.216877 +571.22 37.953417 +572.21 4.620084 +598.74 4.047346 +618.06 1.832761 +709.62 4.849179 +768.21 4.620084 +773.47 2.672776 +798.12 4.390989 +826.12 2.138221 + +# SampleName = Phosphatidylethanolamine lyso 20:4 +# InChI = InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- +# InChIKey = SOFGMCJQWLTKCE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.736622000009902 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.28 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +195.92 0.547459 +205.13 1.011144 +212.95 0.043836 +213.85 2.304785 +259.18 5.656757 +260.36 0.219179 +266.98 0.055525 +285.21 0.037991 +301.09 0.099361 +303.03 100 +304.18 1.568345 +349.95 0.105206 +359 0.567916 +382.46 0.157809 +401.22 0.043836 +402.57 0.056499 +425.2 0.058448 +438.54 0.188007 + +# SampleName = Phosphatidylglyceride 18:1-22:6 +# InChI = InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VGGGUMPTGJTNFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.52 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +281.19 100 +282.2 5.508919 +283.27 14.06086 +284.04 1.128017 +305.02 4.669465 +317.41 1.469045 +326.5 1.705142 +327.23 27.806925 +328.09 9.863589 +417.97 5.115425 +460.39 5.587618 +463.14 3.20042 +509 8.420776 +510.21 5.089192 +538.03 1.259182 +555.26 1.416579 +731.45 1.993704 +755.4 1.33788 +770.27 3.043022 +784.5 1.705142 + +# SampleName = Phosphatidylinositol 16:1-18:2 +# InChI = InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,35,38-43,46-50H,3-19,21,23-24,29-34H2,1-2H3,(H,51,52)/b22-20-,27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = JHVZQBRAEVIBML-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 831.50 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.97 31.743869 +253.27 29.291553 +279.06 100 +279.69 18.119891 +284.15 18.119891 +297.07 18.119891 +389.24 68.256131 +414.84 16.621253 +477.16 12.942779 +506.09 13.487738 +550.9 84.059946 +551.98 37.73842 +569.21 8.719346 +570.17 32.425068 +577.91 9.945504 +690.01 25.06812 +743.14 14.986376 +756.03 10.490463 +757.22 24.114441 +770.11 17.302452 +771.32 36.920981 +800.12 12.6703 +801.73 11.307902 + +# SampleName = Phosphatidylcholine 16:0-18:1 +# InChI = InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- +# InChIKey = QPHGOXQEXDWRIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 818.42 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.31 0.052826 +281.22 0.893196 +390.96 0.102301 +480.17 0.08019 +699.1 0.048668 +744.12 100 +744.87 0.476155 +759.21 0.36676 + +# SampleName = Phosphatidylcholine 16:0-18:2 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- +# InChIKey = PWJTWIQVMHNOLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.43 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.01 0.152981 +279.17 0.63695 +391.19 0.034708 +480.23 0.044726 +742.16 100 +742.83 0.144003 +757.04 0.416727 +814.94 0.028627 + +# SampleName = Phosphatidylethanolamine lyso 18:0 +# InChI = InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) +# InChIKey = KIHAGWUUUHJRMS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.4364939999845774 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.31 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +140.22 0.054562 +195.89 1.150435 +196.82 0.038841 +213.82 1.076452 +214.87 0.146116 +255.13 0.135019 +283.13 100 +284.19 2.707777 +302.8 0.096178 +368.17 0.038841 +373.1 0.184957 +398.15 0.054562 +398.92 0.111899 +419.03 0.295932 + +# SampleName = Phosphatidylserine 18:0-20:5 +# InChI = InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,40-41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b9-7-,15-13-,20-19-,26-24-,32-30- +# InChIKey = OYCMFOXJRHYXHL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.408261999993556 +# MSLevel = MS2 +# IonizedPrecursorMass = 808.51 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.67 2.459868 +283.08 9.111907 +284.3 1.339647 +301.12 1.143319 +304.98 2.517612 +313.03 0.762213 +327.91 0.95854 +391.12 3.164338 +408.85 0.496593 +418.1 1.408939 +419.06 12.680448 +437.09 5.462525 +438.38 2.748585 +439.21 0.692921 +451.34 0.889248 +465.01 0.692921 +721.08 100 +722.27 13.962351 +724.83 2.00947 + +# SampleName = Phosphatidylinositol 16:0-20:4 +# InChI = InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = QAOYQEIOBPZFPB-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.52 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.95 5.177824 +241.8 0.952369 +255.05 38.39277 +256.14 5.1462 +259.05 2.96536 +260.01 0.895203 +285.07 0.31624 +296.92 17.126837 +298.08 2.44478 +303.13 29.376277 +304.08 3.074827 +314.94 3.316873 +316.19 0.496254 +332.38 0.312591 +332.98 0.197042 +390.94 60.465116 +392.07 6.253041 +409.06 3.481074 +410.08 0.389219 +438.97 9.532208 +440.05 2.168678 +461.31 0.345432 +497.5 0.288265 +545.26 0.183663 +553.03 100 +553.99 22.854432 +554.6 0.259074 +571.14 24.875937 +572.1 5.076871 +601.05 19.189695 +602 4.763063 +619.03 2.787779 +695.26 0.895203 +767.33 0.581395 +770.43 0.435438 +774.77 0.450034 +775.37 0.699377 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 16:0 +# InChI = InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ +# InChIKey = LULXDGNUFGVYDS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.3487580000155504 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.28 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +135 0.43163 +139.87 5.947859 +152.69 0.86326 +166.1 0.578384 +195.93 100 +196.82 0.379834 +206.9 2.175414 +236.99 1.441644 +239.12 17.541436 +324.85 0.474793 +353.78 0.422997 +372.58 0.681975 +375.07 57.277279 +376.16 5.98239 +392.97 2.822859 +393.94 1.191298 +421.25 1.070442 + +# SampleName = Phosphatidylethanolamine lyso 22:4 +# InChI = InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h9-10,12-13,15-16,18-19,26,29H,2-8,11,14,17,20-25,28H2,1H3,(H,31,32)/b10-9-,13-12-,16-15-,19-18- +# InChIKey = FGMFOVUNMMIBGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.4364940000414208 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.31 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +195.96 0.475192 +213.91 3.333333 +287.05 1.795947 +303.42 0.677848 +305.02 1.607268 +331.09 100 +332.26 15.213138 +332.96 0.901468 +347.17 0.747729 +385.15 0.545073 +387.21 1.369672 +446.96 0.81761 + +# SampleName = Phosphatidylinositol 18:0-18:2 +# InChI = InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,37,40-45,48-52H,3-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = DJIHJMQVAWUMQB-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.55 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.97 1.113929 +241.91 0.815383 +258.95 0.860326 +261.11 0.542519 +279.22 22.12128 +280.17 3.662804 +283.13 86.420982 +284.23 12.262849 +296.84 15.514751 +297.71 0.529678 +303.04 0.253603 +314.89 1.255176 +415.16 11.450676 +416.3 1.223075 +419.12 60.665789 +420.2 9.556676 +437.2 1.877949 +438.18 0.17977 +489.21 0.776861 +507.25 0.433373 +524.9 0.199031 +551.89 0.324227 +564.03 0.160508 +577.08 18.391063 +578.08 4.128278 +581.09 100 +582.07 17.546788 +595.19 1.152451 +596.07 0.927739 +599.2 18.936792 +600.23 6.892235 +666.93 0.433373 +698.58 0.593881 +699.29 1.457417 +700.03 0.414112 +722.29 1.556932 +740.39 0.199031 +774.16 0.359539 +779.22 0.276075 + +# SampleName = Phosphatidylcholine 16:0-18:3 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- +# InChIKey = LTFQLMSVQQIRBG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.11 0.069828 +277.25 0.923728 +279.25 0.092772 +331.07 0.221455 +391.11 0.073818 +413.14 0.288291 +480.25 0.130679 +503.95 0.090777 +740.22 100 +741.34 0.238414 +754.42 0.49179 +755.25 0.717236 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:0 +# InChI = InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ +# InChIKey = RGAPGIRIYHJSJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.6488859999840315 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.31 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +139.87 6.482618 +152.92 2.770961 +195.96 100 +196.96 6.789366 +206.9 0.654397 +267.21 34.222904 +268.27 1.605317 +346.22 0.613497 +377.12 1.196319 +381.73 0.869121 +390.4 1.595092 +403.05 65.777096 +404.17 12.99591 +420.99 0.562372 +422.34 1.717791 +444.48 1.768916 +445.91 0.501022 + +# SampleName = Phosphatidylethanolamine lyso 22:6 +# InChI = InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- +# InChIKey = TWBVHOYVCUOMJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 524.28 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011100111111111110010000000000000000000000000000 +151.07 0.057148 +163.09 0.155116 +169.09 0.074497 +170.95 0.074497 +174.83 0.289823 +177.01 0.260228 +182.82 0.127563 +188.69 0.130624 +190.97 2.630854 +195.99 0.649039 +203.08 0.238797 +205.03 0.091845 +211.11 0.057148 +213.93 4.388158 +215.19 0.309212 +229.09 4.125889 +230.53 0.136747 +241.2 0.32554 +243.04 0.074497 +248.93 0.977641 +264 0.08062 +267.32 0.074497 +283.09 53.669215 +284.26 0.67047 +291.15 0.074497 +299.18 0.109194 +309.05 0.375545 +327.04 100 +328.11 1.368493 +342.95 0.069394 +425.71 0.115317 +442.87 0.18267 +450.16 0.404119 +462.94 0.236756 +463.85 0.118378 +503.83 0.189813 +504.79 0.072456 +521.72 0.130624 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:1 +# InChI = InChI=1S/C23H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h14-15,17,19,23,25H,2-13,16,18,20-22,24H2,1H3,(H,26,27)/b15-14-,19-17+ +# InChIKey = KBMHJSYYECHZKI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.0011780000240833 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.30 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +136.71 0.296959 +139.75 7.193511 +152.98 0.589487 +195.85 100 +196.95 2.42443 +263.03 0.385604 +264.54 0.429926 +265.18 14.896729 +266.21 0.567326 +286.68 0.421062 +329.76 0.248205 +346.9 0.478681 +352.83 0.412198 +356.87 0.270366 +380.57 0.49641 +401.12 69.457495 +402.19 8.682741 +419.04 2.087581 +420.24 0.545164 +444.21 0.288095 + +# SampleName = Phosphatidylglyceride 18:0-22:6 +# InChI = InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = CLQKBJHAUYGCOB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.53 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +241.04 0.839811 +242.71 0.187319 +249.33 0.714932 +256.96 0.477662 +258.01 0.52137 +258.91 0.608785 +269.16 0.855421 +283.14 44.179077 +284.18 5.079454 +298.85 0.293466 +303.07 1.417377 +304.46 0.290344 +309.3 0.199806 +315.11 1.807624 +315.98 0.415223 +317.07 0.202928 +327.12 29.605694 +328.23 4.773501 +329.96 0.202928 +342.23 0.449564 +391.38 0.274734 +405.08 2.041772 +405.99 0.768006 +410.75 0.25288 +416.98 0.714932 +419.05 3.674565 +420.12 0.22166 +422.99 1.329962 +462.94 3.61837 +463.8 1.036496 +471.08 0.174831 +481.52 0.274734 +493.01 3.028316 +493.92 0.699323 +509.88 1.070838 +511.17 12.503512 +512.13 2.975243 +522.04 0.462052 +527.33 0.274734 +534.03 0.561956 +537.2 1.020886 +538.01 0.327807 +539.41 13.555618 +540.18 17.270769 +541.3 10.780182 +542.22 1.969967 +555.08 1.414255 +558.16 0.502638 +563.56 0.961568 +564.27 0.571322 +565.17 0.408979 +565.99 1.024008 +567.22 0.468296 +568.24 1.102057 +580.72 0.256002 +716.12 0.424589 +716.79 0.802348 +733.07 14.557772 +734.11 13.727327 +735.14 2.225969 +738.09 100 +739.11 58.718117 +740.18 0.927227 +744.27 0.187319 +745.36 0.864787 +746.28 0.512004 +746.93 1.036496 +747.74 0.209172 +762.85 0.240392 +768.24 2.10109 +769.53 0.858543 +770.49 0.415223 +775.32 0.452686 +777.53 0.892885 +802.96 0.187319 +820.27 33.111673 +821.35 4.623646 + +# SampleName = Phosphatidylglyceride 16:0-20:4 +# InChI = InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39-40,43-44H,3-12,14,16-17,20-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = UAEIOGMLUFANFU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 769.50 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +226.78 2.963865 +255.14 33.61754 +256.16 5.785627 +258.96 2.578157 +279.15 1.461632 +283.15 3.410475 +303.09 100 +304.13 23.853025 +305.32 1.116525 +308.81 2.131547 +327.28 1.36013 +391.15 9.663013 +439.18 3.065367 +460.31 5.278116 +465.23 13.114089 +465.97 4.892408 +483.28 12.220869 +484.27 4.060089 +532.02 1.928542 +589.97 1.481933 +630.72 2.72026 +687.65 5.745026 + +# SampleName = Phosphatidylglyceride 18:0-20:4 +# InChI = InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41-42,45-46H,3-12,14,16-18,21-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = ZLCQYNUSDYQZNJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809358000012253 +# MSLevel = MS2 +# IonizedPrecursorMass = 797.53 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +247.1 1.537099 +256.18 1.328357 +259.19 10.8356 +260.2 0.322601 +283.15 47.257891 +284.18 13.359479 +301.29 0.531343 +303.05 100 +304.08 13.49864 +389.21 0.56297 +419.09 10.323234 +420.02 2.068442 +439.06 1.929281 +493.21 4.187488 +494.21 2.346765 +511.12 14.093238 +512.18 5.193244 +513.11 4.674552 +514.29 0.670504 +531.11 0.948827 +625.28 0.708457 +715.11 0.506041 +723.24 0.360554 +738.04 0.860269 + +# SampleName = Phosphatidylinositol 18:0-22:6 +# InChI = InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = DJVOKHFQPGWUPK-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665400010471785 +# MSLevel = MS2 +# IonizedPrecursorMass = 909.55 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.03 67.974293 +284.17 4.749186 +296.99 9.64861 +297.94 0.70111 +314.87 1.018279 +327.12 9.256323 +328.12 1.811201 +419 64.393623 +420.19 5.433603 +462.86 6.760704 +493.12 0.70111 +525.29 0.45906 +581.1 100 +582.11 11.276187 +599.08 22.886237 +600.15 4.490443 +625.05 13.604874 +747.13 2.34538 + +# SampleName = Phosphatidylinositol 20:0-20:4 +# InChI = InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,41,44-49,52-56H,3-13,15,17-19,21,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b16-14-,22-20-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = NBBYCIYUCRZFFV-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.15347399980692 +# MSLevel = MS2 +# IonizedPrecursorMass = 913.58 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.2 2.706058 +296.98 17.45283 +302.94 13.480636 +304.12 2.085402 +311.18 58.341609 +312.18 11.295929 +314.87 2.085402 +438.98 11.531778 +439.97 4.39424 +447.05 59.880834 +448.03 13.195134 +465.35 2.718471 +466.29 5.412115 +517.25 0.620655 +601.17 12.574479 +602.45 0.707547 +609.1 100 +610.14 21.412612 +619.18 1.67577 +627.19 17.527309 +627.92 3.860477 +628.55 0.893744 +819.38 2.159881 +832.03 10.315293 + +# SampleName = Phosphatidylglyceride 18:2-22:6 +# InChI = InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = QVDNNCVPBKNHNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 817.50 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +279.19 100 +279.95 11.383285 +283.07 76.080692 +303.07 9.654179 +327.01 32.564841 +480.86 23.342939 +537.01 26.945245 +724.94 22.478386 +743.31 33.573487 +756.92 39.048991 +758.85 26.657061 +796.79 33.285303 +797.51 6.48415 +799.88 7.204611 + +# SampleName = Phosphatidylglyceride 18:1-20:4 +# InChI = InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = ITIOHRDVKOPUBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 795.52 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +244.79 4.6612 +281.09 75.485542 +302.98 100 +304.12 20.93224 +329.03 5.135952 +391 4.05697 +442.62 9.020285 +508.95 2.287441 +548.31 2.028485 +696.35 3.236944 +730.69 30.988347 +731.76 3.021148 +750.77 3.021148 +759.08 3.021148 + +# SampleName = Phosphatidylglyceride 22:6-22:5 +# InChI = InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XHLZURIDNJOINR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 867.52 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +285.37 21.212121 +327.24 100 +329.2 65.530303 +421.17 29.924242 +555.05 46.969697 +557.21 42.424242 + +# SampleName = Phosphatidylinositol 16:0-18:1 +# InChI = InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = IBBOEPTXNHPBRH-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.53 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.76 7.412587 +242.02 0.524665 +255.09 11.825868 +256.09 1.121401 +256.84 0.34146 +258.72 0.379008 +281.05 13.136269 +281.99 2.467334 +296.9 5.940654 +298.86 2.00063 +299.85 0.155484 +311.58 0.133056 +314.79 1.086121 +316.13 0.129528 +390.94 15.379323 +392.09 1.924274 +409.13 0.756757 +409.97 0.250992 +413 0.20538 +417.08 9.632206 +418.22 0.733069 +434.98 0.457884 +461.08 0.061488 +464.1 0.092988 +522.22 0.560701 +523.22 0.293328 +524.99 3.104139 +525.88 0.459396 +553.08 100 +554.09 20.489384 +571.06 3.878788 +572.18 0.623449 +579.11 78.677503 +580.11 20.05166 +597.08 2.469854 +598.05 0.583885 +607.05 2.562591 +608.28 0.744409 +667.44 0.092988 +673.3 0.24948 +747.88 0.215712 +834.19 0.092988 +835.28 2.215838 +835.95 0.099036 + +# SampleName = Phosphatidylinositol 18:0-22:5 +# InChI = InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = MQRZIONTIPBTLX-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 911.56 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.06 1.414401 +283.22 58.486407 +284.26 2.681852 +296.87 11.186627 +315.1 3.03086 +329.16 10.580456 +330.47 2.590007 +419.05 62.509184 +464.81 7.035268 +466.24 4.206466 +581.09 100 +582 5.933137 +599.27 14.401176 +600.22 0.881705 +607.41 2.645114 +627.16 23.383542 +628.22 1.506245 +645.09 2.883909 +748.88 3.361499 + +# SampleName = Phosphatidylinositol 18:1-20:3 +# InChI = InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,29-32,39,42-47,50-54H,3-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = LNVVBCYFPFTKCW-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.55 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +279.19 2.49497 +281.01 77.464789 +281.99 8.32998 +296.94 16.217304 +303.24 3.138833 +305.14 22.21328 +306.26 13.722334 +315.15 2.696177 +417.17 81.448692 +418.1 11.146881 +440.9 30.462777 +579.09 100 +580.28 6.519115 +597.38 16.820926 +603.25 11.509054 +604.29 12.837022 +723.05 2.052314 +727.11 4.909457 + +# SampleName = Phosphatidylinositol lyso 18:0 +# InChI = InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 +# InChIKey = AGVRWBBFKKEVAX-WAPMBQLLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.1877659999536263 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.32 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +170.98 0.314857 +222.95 3.994752 +240.82 44.506396 +241.88 0.426369 +283.12 100 +284.11 13.591341 +314.92 45.496884 +315.95 2.197442 +332.94 1.712037 +408.72 1.088882 +411.46 0.564119 +418.94 54.286651 +420.04 5.247622 +420.86 0.387012 +422.82 0.728108 +437.24 1.102001 +438.24 0.997048 +467.23 1.725156 +539.6 0.714989 +556.79 0.905215 +571.65 0.537881 + +# SampleName = Phosphatidylglyceride 22:6-22:6 +# InChI = InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XACKZSRNTPEYBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 865.50 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101000100001101011111000101110000011110011110101100010000000000000000000000000000 +249.11 0.90424 +283.12 26.608361 +283.98 8.820042 +310.99 0.518826 +327.12 100 +328.14 20.856804 +537.39 4.876964 +538.04 1.897421 +553.29 1.067299 +554.96 4.432256 +556.15 2.727542 +692.21 1.156241 +789.17 0.993181 +791.16 1.823303 +805.89 1.260006 +814.95 2.712719 +829.36 1.882597 +830.45 1.793655 +835.72 3.557664 + +# SampleName = Phosphatidylglyceride 22:6-22:4 +# InChI = InChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,12,14-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = NKQMVGLKBUHTCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809358000012253 +# MSLevel = MS2 +# IonizedPrecursorMass = 869.53 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +327.28 94.457275 +331.05 100 +541.17 59.122402 + +# SampleName = Phosphatidylserine 18:0-20:3 +# InChI = InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- +# InChIKey = JRRYKGRILWVSHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 35.29161000005843 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.58 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.06 1.207845 +283.16 26.249701 +283.97 0.63382 +322 1.16001 +327.97 1.399187 +349.1 100 +350.25 16.108586 +418.84 4.855298 +419.96 2.618991 +437.24 0.801244 +439.99 1.291557 +480.08 10.452045 +480.98 2.403731 +701.24 1.387228 +724.12 9.148529 +725.14 37.754126 +726.04 14.769194 +730.37 0.657737 +752.38 2.547238 +780.11 1.877541 +792.15 0.932791 +797.49 1.207845 + +# SampleName = Phosphatidylinositol 16:0-20:5 +# InChI = InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = CTYGZBOFLKSVSJ-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 855.50 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +255.13 40.587995 +296.84 24.091466 +297.72 1.959984 +302.1 3.593303 +390.94 27.398938 +392.29 4.940792 +437.09 7.390772 +439.43 4.164965 +440.26 7.309106 +441.32 5.022458 +458.71 2.409147 +463.2 2.409147 +553.14 70.886076 +570.77 4.736627 +571.84 4.491629 +598.89 4.614128 +600.41 3.593303 +617.05 3.103307 +766.32 3.797468 +767.91 100 +768.65 7.309106 +769.32 8.0441 +803.13 7.962434 + +# SampleName = Phosphatidylinositol 19:0-20:4 +# InChI = InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,40,43-48,51-55H,3-12,14,16-18,20,22-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/b15-13-,21-19-,27-25-,33-31-/t40?,43-,44-,45+,46-,47-,48-/m1/s1 +# InChIKey = GQWBKIUFQRXJRP-KRPDKRKMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.4965900001443515 +# MSLevel = MS2 +# IonizedPrecursorMass = 899.57 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.1 1.728039 +297.11 100 +298.16 10.51224 +303.08 11.417404 +312.01 1.398889 +433.06 42.727834 +434.2 11.067682 +439.12 6.336145 +595.05 75.95145 +596.21 27.175478 +600.99 14.132894 +613.27 21.662209 +614.06 4.340671 +619.19 1.378317 +620.17 3.270932 +817.29 7.015017 + +# SampleName = Phosphatidylinositol 16:0-20:3 +# InChI = InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = TYVNWAWTRSCTFD-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.53 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +241.02 3.930131 +255.21 31.565814 +256.46 1.809108 +281.13 1.466001 +296.88 2.900811 +305.02 22.239551 +306.36 5.333749 +307.04 2.838428 +315.34 4.273238 +390.96 21.459763 +392.01 3.025577 +409.21 10.199626 +441 6.768559 +442.02 4.429195 +553.12 100 +554.09 12.507798 +570.98 20.929507 +572 8.827199 +603.18 41.422333 +604.16 4.647536 +654.44 7.236432 +771.19 1.621959 +773.04 8.546475 +785.13 6.9869 + +# SampleName = Phosphatidylinositol 16:0-20:4 +# InChI = InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = QAOYQEIOBPZFPB-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.52 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.92 4.96555 +241.79 0.865113 +255.04 41.248559 +256.1 5.998602 +256.7 0.509264 +258.88 2.927586 +259.95 0.482031 +278.9 0.298659 +284.86 0.417578 +296.84 22.70627 +298.12 0.761626 +301.06 0.434826 +303.05 23.644913 +304.17 3.775452 +315 5.46392 +390.99 78.389419 +391.93 6.053977 +409.1 4.649643 +438.92 7.610817 +439.95 1.729319 +441.21 0.462967 +457.34 0.628183 +462.12 0.172478 +479.94 0.190634 +497.1 0.482031 +497.74 0.29412 +527.39 0.452074 +553.01 100 +554.08 20.040124 +571.15 24.368413 +572.18 3.913434 +601 19.31027 +601.94 3.444113 +619.25 1.470602 +620.08 1.487849 +695.8 1.322634 +770.09 0.973139 +772.11 0.306829 + +# SampleName = Sphingomyelin d18:0-C16:0 +# InChI = InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 +# InChIKey = QHZIGNLCLJPLCU-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 763.60 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +255.03 0.69504 +257.23 3.32286 +283.17 19.31829 +301.17 15.005237 +326.94 1.123489 +329.22 0.856898 +449.2 1.980387 +462.21 1.647148 +478.39 1.770923 +479.52 2.71351 +480.35 4.341617 +500.03 0.69504 +689.4 100 +704.19 0.856898 +730.88 1.980387 + +# SampleName = Phosphatidylinositol lyso 18:1 +# InChI = InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h14-15,20,22-28,30-34H,2-13,16-19H2,1H3,(H,35,36)/b15-14-/t20?,22-,23-,24+,25-,26-,27-/m1/s1 +# InChIKey = OVHGUPNHWUHPOM-WAPMBQLLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.53770199999326 +# MSLevel = MS2 +# IonizedPrecursorMass = 597.30 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000100000011000000001001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +240.75 73.677582 +281.16 100 +282.3 22.544081 +289.78 13.350126 +315.09 15.617128 +391.32 14.735516 +417.05 68.513854 +455.1 17.002519 +505.38 12.594458 +514.46 13.350126 +523.19 11.964736 +554.42 19.395466 +565.18 8.312343 +569.73 13.350126 +598.92 9.823678 +602.72 36.020151 + +# SampleName = Phosphatidylinositol 18:1-18:0 +# InChI = InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,37,40-45,48-52H,3-26,28,30-36H2,1-2H3,(H,53,54)/b29-27-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = WQMQEJCRDIIRGN-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 863.56 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.02 1.187905 +281.14 20.717727 +282.12 7.011131 +283.1 85.396245 +284.2 11.721216 +296.86 18.150856 +314.74 3.023758 +417.04 8.282107 +418.97 61.845822 +420.05 14.969264 +422.63 2.109985 +434.74 0.431965 +437.1 3.871075 +553.05 1.079914 +554.27 0.573185 +571.89 1.378967 +579.07 38.685828 +580.33 16.614055 +581.09 100 +582.09 27.61256 +598.34 5.416182 +599.22 15.633826 +600.05 2.093371 +603.39 0.855624 +620.65 0.863931 +624.57 0.39043 +625.17 1.719555 +713.53 0.980229 +716.71 0.797475 +765.08 1.295896 +773.39 0.481808 +776 2.708091 +777.22 2.816082 +781.34 3.68832 +782.05 0.656255 +846.06 0.431965 +862.45 20.609736 +863.56 3.081907 +864.62 2.483801 + +# SampleName = Phosphatidylinositol 18:1-18:1 +# InChI = InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,37,40-45,48-52H,3-26,31-36H2,1-2H3,(H,53,54)/b29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = OEIRDSPUMTVTLZ-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665400010471785 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.55 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.8 0.411065 +252.87 0.103975 +258.74 0.50295 +281.06 19.738369 +282.14 2.492988 +296.9 3.382822 +298 0.116065 +299.91 0.633524 +300.79 0.411065 +309.25 0.411065 +315.21 0.157172 +390.66 0.360286 +417.07 17.235709 +417.96 3.240159 +427.1 0.265983 +435.02 0.940613 +435.95 0.546475 +463.33 0.17168 +486.9 0.130574 +523.15 0.628687 +551.19 26.090531 +552.23 4.071961 +579.11 100 +580.17 23.824838 +581.5 0.377212 +582.82 0.362704 +595.56 0.198278 +597.25 4.577329 +598.11 1.032498 +605.23 0.425573 +607.11 13.553052 +608.2 4.862656 +611.2 0.481188 +624.38 0.239385 +625.01 0.17168 +656.25 0.457007 +740.03 0.328852 +742.37 0.34336 +743.11 0.157172 +757.48 0.278073 +771.82 0.174098 +773.42 0.756843 +774.3 0.957539 +775.41 0.635942 +778.9 0.15959 +780.25 0.447335 +787.4 0.17168 +800.74 0.602089 +801.61 0.157172 +813.95 0.425573 +825.03 0.328852 +830.37 0.198278 +844.65 0.461844 +861.37 3.718928 + +# SampleName = Phosphatidylinositol lyso 16:0 +# InChI = InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 +# InChIKey = NUDRHGDMWNFXMD-PYXWJOJKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.1123619999580114 +# MSLevel = MS2 +# IonizedPrecursorMass = 571.29 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +222.77 4.270987 +240.87 26.509573 +255.04 100 +256.3 11.134021 +314.85 64.742268 +315.95 9.572901 +360.9 3.092784 +382.28 2.179676 +391.07 52.194404 +394.87 4.506627 +409.28 1.826215 +430.11 1.502209 +434.9 2.886598 +456.09 2.002946 +488.33 9.484536 +496.95 4.948454 +509.66 2.827688 +510.98 10.810015 +539.16 3.181149 + +# SampleName = Phosphatidylinositol 20:4-20:4 +# InChI = InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,25-28,31-34,41,44-49,52-56H,3-12,17-18,23-24,29-30,35-40H2,1-2H3,(H,57,58)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = BQGBJGDIIRNCBP-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820000163556 +# MSLevel = MS2 +# IonizedPrecursorMass = 905.52 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +296.93 17.659244 +303.07 41.688244 +304.26 7.871569 +433.36 4.091144 +439.03 42.413257 +439.66 13.671673 +577.13 6.732263 +600.92 100 +602.33 10.771621 +618.51 8.493009 +619.14 5.230451 +619.98 3.573278 +823.64 11.651994 + +# SampleName = Phosphatidylinositol lyso 20:4 +# InChI = InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h7-8,10-11,13-14,16-17,22,24-30,32-36H,2-6,9,12,15,18-21H2,1H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t22?,24-,25-,26+,27-,28-,29-/m1/s1 +# InChIKey = GCTCZDZDLCVEBR-SQKDYRIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.1123619999580114 +# MSLevel = MS2 +# IonizedPrecursorMass = 619.29 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000100000011000000001001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +205.15 10.736976 +222.74 11.11817 +239.14 3.939009 +240.81 38.6277 +259.25 7.052097 +260.3 5.908513 +303.25 100 +304.1 6.035578 +314.88 96.82338 +332.98 8.576874 +390.91 6.35324 +408.95 5.717916 +436.82 9.275731 +438.81 52.858958 +439.75 4.637865 +445.4 14.675985 +476.77 9.275731 +478.11 2.858958 +482.8 6.35324 +494.62 6.035578 +531.51 2.477764 +546.96 14.167726 +555.67 3.557814 +558.87 6.670902 +574.95 12.70648 +582.78 6.035578 +587.02 6.416773 +589.88 4.256671 +601.11 13.21474 +604.6 13.595934 + +# SampleName = Phosphatidylserine 18:0-20:1 +# InChI = InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,40-41H,3-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30- +# InChIKey = CWSHAMZVMDYRSO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.991482000060387 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.58 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.2 3.854691 +284.17 0.321733 +309.26 3.215297 +310.37 0.250463 +311.31 0.932619 +312.26 0.258608 +337.4 0.183266 +354.36 0.154758 +366.93 0.097742 +417.02 0.397076 +419.02 9.981877 +420.22 1.462054 +421.25 0.333951 +437.09 1.918182 +438.09 0.238246 +445.04 4.333218 +446.11 0.692337 +447.1 3.716223 +448.17 0.425584 +464.15 0.109959 +465.38 0.154758 +473.58 0.254536 +474.4 0.266754 +534.59 0.378749 +723.66 0.154758 +727.11 0.254536 +729.13 100 +730.18 39.996742 +742.13 0.321733 +756.06 0.344132 +756.82 0.364495 +771.8 0.246391 + +# SampleName = Phosphatidylserine 16:0-22:6 +# InChI = InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = PWBBJQOVCTWPIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.50 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.11 2.219989 +390.92 8.523662 +409.21 1.863695 +463.08 1.854559 +463.86 0.96839 +480.19 0.831354 +498.51 1.242463 +551.23 4.58615 +552.99 0.593824 +635.35 1.279006 +701.52 0.621232 +718.97 100 +720.12 48.657044 +766.89 0.621232 + +# SampleName = Phosphatidylserine 18:0-22:4 +# InChI = InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,42-43H,3-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,22-21-,28-26-,34-32- +# InChIKey = IKWBXMMMFROIHT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.3584540000929337 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.01 0.275293 +255.17 0.085233 +256.88 0.0627 +258.8 0.079355 +283.09 4.43898 +284.16 0.786692 +285.14 0.144994 +296.79 0.055842 +297.79 0.089152 +299 0.207694 +300.99 0.199857 +331.26 0.947361 +332.14 0.140096 +391.32 0.266476 +392.09 0.135197 +401.87 0.110705 +419.08 14.501386 +420.06 1.196203 +421.07 0.472211 +437.05 3.167341 +438.13 0.111685 +439.39 0.112664 +466.93 3.39365 +468.01 0.848412 +526.16 0.047025 +553.28 4.892577 +554.18 6.014323 +555.25 1.994651 +571.02 0.134218 +581.18 4.385097 +582.16 3.761034 +583.26 1.115868 +599.43 0.056822 +600.35 0.242963 +701.3 0.204755 +726.1 0.241004 +727.37 0.172426 +731.09 0.084253 +751.1 100 +752.21 7.573991 +755.82 0.141076 +764.01 0.117563 +777.03 0.166547 +837.41 0.102868 +838.43 0.980671 + +# SampleName = Phosphatidylserine 18:0-20:4 +# InChI = InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = AENVCOSUVDLDFA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.53 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.13 0.081585 +261.99 0.137062 +280.83 0.338305 +281.45 0.269773 +282.38 0.295881 +283.14 6.663838 +284.09 0.694014 +303.12 1.481578 +305.51 0.051126 +310.07 0.070707 +331.05 0.075058 +416.96 0.664643 +418.96 13.748654 +420.01 2.550882 +437.11 3.675663 +438.05 1.113903 +438.93 4.018318 +440.13 0.257808 +458.21 0.578707 +505.12 0.098989 +505.92 0.088111 +525.18 0.241491 +544.3 0.482981 +545.09 0.915924 +606.01 0.106604 +714.91 0.106604 +720.74 0.164257 +723.1 100 +724.18 28.949515 +726.36 0.240403 +727.63 0.075058 +749.38 0.056565 + +# SampleName = Phosphatidylserine 18:0-20:3 +# InChI = InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- +# InChIKey = JRRYKGRILWVSHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.54 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.2 9.549842 +284.17 0.666268 +304.98 1.336807 +419.16 11.56573 +420.05 1.947553 +437.1 3.33134 +437.71 0.337405 +439.06 0.392927 +440.93 0.85419 +442 1.157427 +443.26 0.465533 +724.16 14.213718 +725.12 100 +726.22 32.749637 + +# SampleName = Phosphatidylserine 18:0-20:2 +# InChI = InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,40-41H,3-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b26-24-,32-30- +# InChIKey = XYOBNNJBURXNAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.3584539999792469 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.33 2.17337 +283.09 10.392206 +309.09 3.422433 +309.73 2.672995 +310.42 1.823632 +369.23 4.54659 +416.83 3.272546 +418.87 11.091681 +437.06 3.522358 +442.03 1.97352 +443.14 4.771421 +443.86 3.522358 +445.17 3.972021 +463.1 0.974269 +609.64 4.071946 +700.43 1.548838 +727.08 100 +728.23 77.0672 +754.2 25.256058 +755.25 22.033475 +756.16 7.594304 +757.55 3.072695 +794.91 2.398201 + +# SampleName = Sphingomyelin d18:0-C23:0 +# InChI = InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m1/s1 +# InChIKey = CRPAVAKPGRALOU-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.70 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +525.58 1.086312 +581.13 2.192376 +596.27 1.422082 +705.65 2.054118 +775 2.192376 +787.42 100 +788.09 0.553032 +800.9 3.021924 +801.67 2.192376 + +# SampleName = Sphingomyelin d18:1-C23:0 +# InChI = InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m1/s1 +# InChIKey = SXZWBNWTCVLZJN-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.69 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +259.85 0.107764 +594.17 0.062775 +740.4 0.054405 +772.99 0.09207 +785.35 100 +786.26 0.035573 +800.39 0.627753 + +# SampleName = Sphingomyelin d18:1-C19:0 +# InChI = InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m1/s1 +# InChIKey = HAFQHLHNPJDAGB-ZFESHMOZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.63 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +381.84 1.06383 +446.55 5.237316 +448.48 1.309329 +522.36 2.454992 +566.06 2.495908 +717.23 1.452537 +721.35 1.309329 +729.35 100 + +# SampleName = Phosphatidylserine 18:1-18:1 +# InChI = InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,38-39H,3-26,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27-,30-28- +# InChIKey = JTUPNPXBWXOEFZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.53 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +271.33 0.034781 +281.08 6.5681 +282.15 0.823148 +416.99 18.270351 +418.06 1.382694 +422.9 0.210516 +435.04 2.258318 +436.31 0.342317 +522.08 0.402116 +557.36 0.034781 +653.5 0.059189 +699.11 100 +700.06 22.456875 +700.88 0.060409 +715.04 0.06529 + +# SampleName = Phosphatidylserine 18:0-22:6 +# InChI = InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = LYYHRRPTEXPVOR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.53 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.12 4.681014 +284.26 0.283253 +296.76 0.073466 +307.46 0.067344 +327.06 0.994649 +419.16 12.988805 +437.15 2.43336 +438.17 0.033468 +463.01 4.247564 +463.82 0.234683 +480.99 0.18489 +505.66 0.021632 +524.34 0.197134 +684.12 0.038774 +747.08 100 +748.15 4.120223 +758.27 0.070609 +776.33 0.042447 +816.61 0.082037 + +# SampleName = Phosphatidylserine 18:0-22:5 +# InChI = InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,42-43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = KMPUODCMAGXMDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.54 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.02 0.378288 +283.22 5.124483 +284.13 3.958828 +284.91 0.475059 +327.15 0.233131 +328.91 0.30351 +330.14 0.426674 +391.04 0.30351 +419.14 16.094836 +420.03 0.422275 +437 3.703704 +463.96 1.165655 +464.98 3.628926 +524.2 1.302015 +552.09 0.228732 +593.21 0.501452 +598.48 0.329902 +717.1 0.972112 +718.58 0.329902 +721.65 0.285915 +732.39 1.376792 +747.28 1.583531 +749.09 100 +750.2 14.203396 +751.44 0.822557 +753.97 0.928125 +762.13 0.431072 +767.05 0.571831 +818.24 0.554236 +836.3 8.458696 + +# SampleName = Phosphatidylethanolamine 17:0-18:2 +# InChI = InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,27,29,38H,3-20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b23-21-,29-27- +# InChIKey = FGLSWIGNKJQROW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.52 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +232.99 0.425606 +260.9 0.484429 +269.16 29.643599 +270.19 2.564014 +279.08 100 +280.09 12.387543 +281.2 0.17301 +420.14 0.349481 +447.96 0.349481 +449.2 0.442907 +457.66 0.595156 +458.41 0.391003 +466.06 15.107266 +467.23 2.640138 +476.26 0.99654 +639.69 0.50519 + +# SampleName = Phosphatidylserine 19:0-22:6 +# InChI = InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = KQUCBTRVYDUHMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.54 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.18 0.232711 +303.23 1.516503 +385.34 0.539115 +419.01 0.155141 +420 0.234651 +480.31 0.616685 +501.95 0.145445 +583.19 0.186169 +687.44 0.230772 +718.36 0.548811 +720.56 0.277315 +733.27 0.155141 +746.97 2.001319 +747.97 0.44603 +750.17 0.766009 +761.25 3.031067 +761.9 0.143505 +762.76 0.244347 +766.11 100 +767.21 2.191366 +774.16 1.743397 +790.23 0.182291 +830.19 0.26374 +831.11 0.112477 +835.4 0.145445 + +# SampleName = Phosphatidylethanolamine 18:1-20:1 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- +# InChIKey = UVYKYAJJWJKGHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281 29.464668 +282.32 2.655246 +284.07 1.170592 +305.14 2.526767 +309.09 100 +310.23 15.631692 +389.52 0.756602 +446.29 0.913633 +478.07 9.65025 +479.12 5.196288 +505.86 1.898644 +576.61 3.340471 +672.08 0.913633 +676.74 1.698787 + +# SampleName = Phosphatidylserine 20:4-22:6 +# InChI = InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,44-45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = ZGLJCKUIELGDPR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.50 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +302.95 3.48944 +419.42 1.056015 +438.98 29.017447 +440.01 2.95378 +457.08 7.606367 +463.18 1.668197 +463.83 2.020202 +481.01 1.760024 +489.05 1.056015 +593.65 1.331497 +766.95 100 +767.87 37.940006 +772.38 2.035507 +795.76 1.331497 +797.34 2.219161 +802.42 1.254974 +853.88 1.254974 + +# SampleName = Phosphatidylserine 22:6-22:6 +# InChI = InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RJCZACBLQGCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.50 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +283.37 0.618208 +327.14 1.903429 +463.03 16.750179 +481.04 2.658294 +671.85 0.601939 +746.91 0.257044 +766.2 0.185462 +791.01 100 +791.97 1.324266 + +# SampleName = Sphingomyelin d18:0-C16:0 +# InChI = InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 +# InChIKey = QHZIGNLCLJPLCU-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 763.60 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +281.36 2.428515 +282.3 2.800627 +283.18 2.134743 +301.14 3.349001 +303.19 2.741872 +328.82 5.327066 +331.18 1.351351 +394.23 2.232667 +472.03 2.878966 +478.08 2.271837 +479.99 1.801802 +673.94 0.920486 +675.41 10.164512 +676.42 5.013709 +677.03 2.232667 +682.95 2.898551 +689.3 100 +703.4 0.97924 +713.52 3.662358 + +# SampleName = Phosphatidylserine 18:1-22:0 +# InChI = InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31- +# InChIKey = RGMUYILZSPVWSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.308645999842156 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.60 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.32 0.783908 +283.11 3.032096 +475.09 4.200562 +476.14 2.0707 +493.65 0.798698 +753.7 1.360745 +757.12 100 +758.15 41.340038 +762.08 1.715723 +771.48 4.259725 +780.76 12.749593 +784.24 3.268747 +844.54 2.958142 + +# SampleName = Phosphatidylethanolamine 18:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = VUDFSDNQOHMQTE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -219.22908599992752 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.32 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.04 6.643911 +259.65 0.078311 +283.15 47.886905 +285.28 0.171482 +303.05 100 +419.15 0.051216 +439.11 0.18294 +462.06 1.114699 +480.05 26.281443 +480.76 0.060047 +481.95 1.099192 +500.06 1.656369 + +# SampleName = Phosphatidylcholine 15:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- +# InChIKey = CLOJCJSOXWBGTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.56 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +562.52 3.039448 +649.73 1.810735 +725.24 1.616728 +744.02 4.397499 +752.09 100 +753.27 3.362794 +762.71 3.901703 +766.32 3.578357 +768.08 4.160379 +774.32 1.358051 + +# SampleName = Sphingomyelin d18:0-C18:0 +# InChI = InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 +# InChIKey = JCELSEVNSMXGKA-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.63 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +283.18 0.550267 +283.91 1.674901 +285.11 0.976021 +304.15 0.646664 +418.19 0.369522 +418.98 2.598707 +420.24 1.923927 +421.13 3.000361 +423.31 0.369522 +439.16 0.654697 +458.17 1.357593 +553.15 0.955938 +700.86 0.819376 +702.27 5.221513 +703.11 14.431458 +704.14 25.842471 +704.93 2.389846 +709.04 0.57035 +713.52 0.257059 +717.4 100 +730.57 0.385589 +733.15 0.461903 +741.54 0.301241 +777.18 0.23296 + +# SampleName = Phosphatidylethanolamine 18:0-18:3 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,39H,3-15,17,19-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b18-16-,24-22-,30-28- +# InChIKey = LXDJYUCSACQJRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790220000535555 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.95 1.489203 +258.84 0.648867 +277.03 100 +278.18 13.743219 +279.27 4.169769 +281.07 0.71269 +283.14 51.962557 +284.21 2.489097 +305.14 17.115201 +306.35 1.436017 +452.01 4.403787 +462.18 2.55292 +476.25 0.829699 +480.14 27.943836 +481.35 1.733858 +484.34 0.78715 + +# SampleName = Sphingomyelin d18:1-C17:0 +# InChI = InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m1/s1 +# InChIKey = YMQZQHIESOAPQH-RGULYWFUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 775.59 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +251.23 1.584727 +280.71 1.484901 +282.22 1.073122 +283.26 5.702521 +286.32 1.135513 +327.17 1.36012 +329.2 9.458448 +330.27 2.545545 +363.15 2.271026 +438.19 1.484901 +443.99 0.873471 +445.28 1.147991 +462.01 4.429748 +463.21 4.255054 +464.1 1.859246 +504.5 3.855752 +568.62 1.647118 +701.36 100 +716.48 0.873471 + +# SampleName = Sphingomyelin d18:1-C18:0 +# InChI = InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 +# InChIKey = LKQLRGMMMAHREN-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 789.61 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +670.6 0.297027 +702.25 0.048886 +715.31 100 +716.04 0.359843 +730.03 0.439608 +730.76 0.025635 + +# SampleName = Phosphatidylcholine 16:0-22:5 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = MWXAIAMSOXOQJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +566 3.429074 +765.08 2.461899 +778.98 4.806565 +792.1 100 + +# SampleName = Phosphatidylcholine 18:0-20:0 +# InChI = InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3 +# InChIKey = ZNSGCWMTNLBFEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 876.67 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.27 3.796394 +311.4 5.068929 +519.44 2.120891 +716.04 2.269353 +802.34 100 + +# SampleName = Sphingomyelin d18:1-C16:0 +# InChI = InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 +# InChIKey = RWKUXQNLWDTSLO-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 761.58 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +255.33 0.333567 +281.12 0.196399 +283.16 0.08573 +327.05 0.068584 +419.28 0.121581 +452.02 0.129374 +673.43 0.112228 +687.24 100 +687.87 2.576572 +702.2 0.275894 + +# SampleName = Sphingomyelin d18:1-C22:0 +# InChI = InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 +# InChIKey = FJJANLYCZUNFSE-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 845.68 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +563.66 0.790623 +618.12 0.359374 +644.67 0.85144 +744.53 0.42572 +758.25 1.553602 +759.46 0.812738 +766.2 0.962017 +771.46 100 +786.22 0.51971 +809.05 3.344944 +814.32 0.796152 +846.92 0.956488 + +# SampleName = Phosphatidylethanolamine 16:1-20:4 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- +# InChIKey = TUAWQIYXFSBSNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.06 39.959363 +254.04 7.709674 +259.14 4.424879 +260.03 1.93024 +275.18 4.007224 +277.18 0.699853 +281.3 2.122136 +285.19 0.778869 +303.07 100 +304.23 13.940625 +329.12 1.749633 +389.11 1.523874 +432 6.863077 +450.01 24.167513 +451.12 1.591602 +472.3 0.586974 +482.03 2.675246 +500.19 3.217067 +531.89 1.298115 +617.9 1.038492 +662.15 4.402303 + +# SampleName = Phosphatidylcholine 18:0-22:4 +# InChI = InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,35,37,46H,6-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b22-20-,25-24-,31-29-,37-35- +# InChIKey = FNYFFQAOWZRPMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 896.64 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +309.45 1.840491 +328.16 1.840491 +558.17 1.153374 +559.43 1.006135 +568.56 1.300613 +586.44 6.429448 +587.13 3.90184 +751.2 7.509202 +761.83 1.693252 +811.23 8.834356 +812.02 2.944785 +821.57 12.220859 +822.31 100 +849.84 1.98773 +896.16 6.773006 + +# SampleName = Phosphatidylcholine 18:0-22:6 +# InChI = InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- +# InChIKey = FAUYAENFVCNTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 892.61 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.07 0.200275 +327.14 0.333015 +446.75 0.160686 +817.55 13.108684 +818.17 100 +833.3 0.929182 +851.21 0.202604 + +# SampleName = Phosphatidylcholine 20:1-22:6 +# InChI = InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- +# InChIKey = NDXZRODTPALTBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 918.62 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +419.04 8.671973 +754.21 6.786762 +808.96 3.519062 +833.34 3.560955 +844.26 100 +887.04 3.225806 + +# SampleName = Phosphatidylcholine alkyl 18:1-16:0 +# InChI = InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- +# InChIKey = ITFYCOXGRQISEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.61 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.1 1.099046 +402.97 0.166551 +430.18 0.141145 +492.3 0.086569 +548.35 0.071513 +717.48 0.076218 +730.19 100 +730.84 0.20513 +744.91 0.914617 +745.69 0.199484 + +# SampleName = Phosphatidylcholine 18:1-20:4 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- +# InChIKey = HYDKDXOLAXLJKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.16 1.635152 +792.13 100 +807.1 1.046187 + +# SampleName = Phosphatidylcholine 18:1-22:0 +# InChI = InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h34,36,46H,6-33,35,37-45H2,1-5H3/b36-34- +# InChIKey = RNTSLIRAJXVPLB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 902.69 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +391.2 0.657943 +430.47 2.276928 +669.74 0.694906 +828.17 100 +829.01 0.362238 +841.99 1.219783 +843.47 0.850152 +886.81 0.487913 + +# SampleName = Phosphatidylcholine 20:0-18:1 +# InChI = InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h33,35,44H,6-32,34,36-43H2,1-5H3/b35-33- +# InChIKey = MIVBFINNAAGALQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 874.65 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +535.67 0.91949 +798.39 1.78106 +800.28 100 +815.15 0.637127 +838.14 4.611932 +838.76 0.333044 + +# SampleName = Phosphatidylcholine lyso 18:0 +# InChI = InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 +# InChIKey = IQGPMZRCLCCXAG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 582.38 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +278.63 0.10705 +283.25 0.430504 +419.15 0.108201 +481.72 0.216403 +508.06 100 +508.78 0.276259 +523.11 0.543309 + +# SampleName = Phosphatidylcholine 16:0-18:2 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- +# InChIKey = PWJTWIQVMHNOLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.58 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.15 0.033363 +255.13 0.369362 +279.28 0.521722 +281.21 0.054355 +328.55 0.078682 +480.28 0.220616 +486.5 0.040731 +487.91 0.043234 +504.37 0.023632 +549.1 0.066727 +582.72 0.053104 +616.73 0.097032 +671.15 0.071453 +701.59 0.0677 +729.3 0.055328 +742.09 100 +742.9 0.253563 +751.7 0.07896 +754.81 0.042816 +756.83 0.358241 +757.46 0.12414 +765.93 0.018767 +766.55 0.067839 +780.1 0.021269 +801.37 0.05922 +803.21 0.028498 + +# SampleName = Phosphatidylcholine 18:2-18:2 +# InChI = InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24-27,30-33,42H,6-23,28-29,34-41H2,1-5H3/b26-24-,27-25-,32-30-,33-31- +# InChIKey = OLFQKGHJXVWQBX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 840.58 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.37 3.509169 +554.36 1.381028 +654.61 1.516867 +766.19 100 +789.99 10.165271 + +# SampleName = Phosphatidylethanolamine 18:2-20:5 +# InChI = InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,23-26,29-32,41H,3-6,8,10-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,25-23-,26-24-,31-29-,32-30- +# InChIKey = NZDVQHVTTWTVMW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.49 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +223.95 1.858191 +257.26 12.469438 +258.05 1.858191 +259.21 1.735941 +276.53 4.987775 +277.17 23.887531 +278.08 8.215159 +279.09 66.161369 +280.21 12.347188 +282.93 1.442543 +285.03 6.552567 +301.17 100 +302.2 15.378973 +303.14 56.894866 +304.34 11.100244 +458.03 9.462103 +473.97 14.107579 +475.01 10.440098 +476.01 30.757946 +477.16 9.92665 +479.97 4.621027 +554.92 1.858191 + +# SampleName = Phosphatidylcholine lyso 14:0 +# InChI = InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 +# InChIKey = IGZPHNNYPPAPLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 526.31 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +196.08 0.163872 +198.06 0.291827 +200.83 0.242441 +213.87 0.471412 +216.88 0.127955 +229.78 0.392844 +283.25 1.279547 +284.16 1.672391 +285.05 2.925001 +300.75 0.18632 +302.93 0.904662 +327.21 0.68467 +328.16 1.935035 +329.13 8.090332 +330.17 1.706063 +343.01 0.460188 +384.71 0.139179 +397.02 0.305296 +428.12 0.327744 +440.32 0.127955 +452.04 100 +452.67 0.410802 +465.15 0.419781 +466.39 0.487126 +467.34 0.718342 +468.6 0.529778 +469.41 0.114486 +482.07 0.175096 +493.64 0.329989 +525.33 0.177341 + +# SampleName = Phosphatidylcholine lyso 16:1 +# InChI = InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- +# InChIKey = GMEZONVWGDDWOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.33 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +194.85 0.849039 +241.89 0.681097 +270.71 1.296884 +312.89 0.839709 +319.58 0.671767 +350.03 1.576787 +432.86 0.541146 +447.8 0.522486 +449.96 0.578466 +454.19 1.315544 +469.87 1.996641 +470.62 2.677738 +478.03 100 +478.68 1.642097 +492.98 0.737078 +521.51 0.531816 + +# SampleName = Phosphatidylethanolamine 20:0-20:3 +# InChI = InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,28,32,34,43H,3-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-20-,28-26-,34-32- +# InChIKey = FJLSFWWSNVGVIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.820722000114074 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.59 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.29 2.265769 +305.07 100 +306.14 3.949786 +311.04 32.669933 +312.17 8.144519 +342.29 3.980404 +490.44 4.86834 +508.13 16.044091 +616.13 5.633803 +620.15 2.173913 +631.47 3.643601 +632.51 2.265769 + +# SampleName = Phosphatidylethanolamine 18:2-22:6 +# InChI = InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = UWCJYOTVTHYMRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.51 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +226.79 0.144558 +229.09 1.987063 +231.25 0.17396 +240.44 0.612535 +241.13 0.296467 +242.85 0.17396 +249.18 0.798746 +250.85 0.284216 +255.04 0.144558 +259.1 1.74695 +279.08 86.774146 +280.19 6.546773 +281.06 0.514529 +283.1 55.975891 +284.23 7.857598 +285.13 0.144558 +299.17 0.338119 +303.07 15.847503 +303.97 0.267065 +309.11 1.112363 +310.24 0.191111 +326.99 100 +328.16 11.946881 +402.2 0.186211 +415.25 0.360171 +422.6 0.215612 +457.97 2.704954 +459 0.553732 +476.09 57.416573 +477.13 8.220219 +483.23 0.274416 +500.11 2.949968 +501.1 1.249571 +506.09 2.658402 +524 3.035723 +525.04 1.095212 +571.71 0.17151 +688.78 0.267065 +712.35 0.159259 + +# SampleName = Phosphatidylethanolamine 20:0-20:4 +# InChI = InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,43H,3-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b16-14-,22-20-,28-26-,34-32- +# InChIKey = NWMRMMRJNCGRTC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139998118728 +# MSLevel = MS2 +# IonizedPrecursorMass = 794.57 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.05 8.39602 +260.15 0.516518 +275.23 0.308524 +285.02 0.201061 +301.23 0.391722 +303.07 100 +304.1 10.592089 +307.28 0.112663 +311.2 59.721981 +312.26 6.953929 +332.22 0.502652 +439.14 0.34839 +446.62 0.123063 +482.09 1.608486 +482.94 0.081464 +490.18 2.39193 +491.22 0.181995 +500.13 2.171803 +501.39 0.277325 +506.46 0.308524 +508.09 28.439699 +509.13 6.966062 +706.94 0.142129 +712.65 0.114397 +730.81 1.759282 +733.75 0.270392 +744.08 0.318924 +750.72 0.298125 +758.33 0.313724 + +# SampleName = Phosphatidylcholine lyso 20:4 +# InChI = InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- +# InChIKey = XHKVQFBZSMLFNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 602.35 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +303.24 0.269522 +318.54 0.384519 +422.55 0.344989 +450.66 0.265929 +459.31 0.165307 +528.08 100 + +# SampleName = Phosphatidylethanolamine 16:1-20:4 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- +# InChIKey = TUAWQIYXFSBSNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.05 23.173589 +254.24 6.432375 +259.02 17.209798 +260.4 2.981896 +281.14 6.112886 +285.22 2.236422 +295.2 1.192758 +303.07 100 +303.96 18.509052 +432.71 1.42705 +450.21 8.477103 +450.93 3.748669 +474.41 6.198083 +499.95 1.320554 +502.8 1.064963 +654.2 1.640043 +672.91 1.341853 +678.23 2.641108 + +# SampleName = Phosphatidylethanolamine 16:0-22:6 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = MPWUZHVZZKSTPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.96 3.228183 +245.19 0.301304 +249.03 1.111918 +250.25 0.256185 +255.16 65.975095 +256.12 2.908016 +283.12 49.470169 +284.15 5.349036 +309.29 0.154476 +327.04 100 +328.01 6.893282 +434.21 3.016098 +435.23 0.195771 +452.06 43.117552 +453.04 2.771129 +463.12 0.195006 +505.95 1.337514 +524.14 2.430569 +525 0.287284 + +# SampleName = Phosphatidylethanolamine 16:1-22:6 +# InChI = InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- +# InChIKey = ZJBSZOUPRJVSRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.49 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.98 28.69171 +253.1 42.487047 +276.88 3.432642 +283.12 22.34456 +284.22 5.310881 +296.89 19.170984 +303.32 9.326425 +327.01 100 +433.4 6.411917 +449.86 55.051813 +673.05 5.310881 +686.32 12.435233 +716.9 7.707254 + +# SampleName = Phosphatidylethanolamine 18:0-22:4 +# InChI = InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- +# InChIKey = QDYAMUDPRJZWQB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 794.57 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +245.21 0.08017 +265.29 0.064422 +283.16 45.271062 +284.22 3.720255 +287.15 4.975532 +288.2 0.69385 +311.2 0.131707 +313.24 0.086612 +329.27 0.494857 +331.13 100 +332.18 14.350614 +349.88 0.22834 +462.06 0.407052 +463.24 0.208059 +480.08 22.214879 +481.03 2.206814 +510.1 1.346899 +511.44 0.472906 +527.99 1.178447 +719.3 0.117869 +720.54 0.323781 +730.84 0.064422 +744.12 0.064422 +773.88 0.081124 + +# SampleName = Phosphatidylethanolamine 18:1-20:5 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = MQYQFMSHGWBKBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.38 9.209209 +257.14 16.166166 +258.16 11.711712 +279.09 30.08008 +281.08 94.294294 +282.37 14.114114 +301.09 100 +302.32 29.129129 +303.4 15.815816 +304.26 14.864865 +323.73 4.804805 +330.4 3.603604 +453.2 4.654655 +460.05 9.459459 +476.23 20.620621 +478.12 97.697698 +479.25 20.770771 +497.89 5.305305 +499.07 7.257257 +526.39 2.302302 +679.54 3.903904 +688.18 21.871872 + +# SampleName = Phosphatidylethanolamine 18:0-18:2 +# InChI = InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- +# InChIKey = CJVLBVKIFVTUPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 742.54 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +260.86 0.963102 +279.07 100 +280 10.594127 +281.18 0.952401 +283.13 35.491396 +284.22 3.670491 +297.69 0.37882 +307.02 0.731958 +414.98 0.136975 +450.35 0.451588 +453.12 0.124133 +458.24 0.607825 +460.33 0.113432 +461.99 0.233285 +476.11 1.076535 +478 0.532917 +479.99 11.589333 +481.08 2.084582 +565.85 0.37882 +651.87 0.147676 +723.75 0.37668 + +# SampleName = Phosphatidylethanolamine 18:0-20:2 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- +# InChIKey = BDTZWAMVDWXHLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.38 0.263336 +281.2 1.534873 +283.03 27.876006 +284.19 5.763298 +289.17 2.151832 +307.14 100 +308.17 10.556015 +309.21 1.068392 +418.77 1.534873 +461.91 0.564292 +480.09 9.186668 +481.24 0.594387 +486.16 0.346099 +503.89 1.361824 +504.52 0.639531 +683.38 1.527349 +687.42 1.023249 +771.02 1.963735 + +# SampleName = Phosphatidylcholine 18:0-18:2 +# InChI = InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- +# InChIKey = BHAATSGDDOXMJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.61 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.14 0.525681 +283.28 0.310866 +387.95 0.079964 +415.3 0.059145 +432.55 0.032648 +508.4 0.032648 +687.12 0.027443 +714.74 0.027443 +715.38 0.022239 +716.53 0.047789 +729.21 0.067189 +730.73 0.045423 +761.95 0.026497 +770.11 100 +771.01 0.088481 +784.7 0.585299 +785.44 0.20819 +794.43 0.027443 +823.49 0.093213 + +# SampleName = Phosphatidylcholine 18:0-16:0 +# InChI = InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3 +# InChIKey = BYSIMVBIJVBVPA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 820.61 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.18 0.473611 +283.21 0.257799 +311.3 0.683101 +312.03 0.180595 +329.2 0.644273 +330.21 0.071787 +355.59 0.043343 +397.16 0.03341 +491.04 0.027541 +508.14 0.157569 +509.42 0.22755 +675.23 0.068175 +698.62 0.095264 +701.4 0.180144 +733.85 0.079462 +746.12 100 +746.94 0.191882 +760.85 0.832543 +761.53 0.051018 +769.97 0.051018 +806.4 0.032959 + +# SampleName = Phosphatidylethanolamine lyso 18:0 +# InChI = InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) +# InChIKey = KIHAGWUUUHJRMS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.4364939999845774 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.31 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +206.86 0.036452 +213.78 1.366346 +283.11 100 +284.24 0.283382 +302.73 0.079566 +371.27 0.056441 +376.32 0.028613 +418.88 0.434283 +420.32 0.061928 +463 0.069376 + +# SampleName = Phosphatidylethanolamine 18:0-22:6 +# InChI = InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = XYYHNDVKALDFHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.54 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.02 2.006192 +230.27 0.262983 +240.85 0.07391 +246.91 0.236453 +249.16 0.201254 +253.09 0.20955 +254.83 0.23892 +268.25 0.218144 +270.51 0.082953 +283.11 100 +284.16 10.092317 +309.13 0.532244 +327.01 65.108769 +328.11 9.215182 +328.72 0.077572 +419.19 0.25566 +462.15 2.15902 +463.45 0.100814 +480.14 38.837253 +481.17 4.109612 +506.23 0.888569 +523.85 1.367454 +524.94 0.712499 + +# SampleName = Phosphatidylcholine 18:0-18:1 +# InChI = InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- +# InChIKey = OBRNLVIDOVBLPU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 846.62 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.12 0.930437 +283.14 0.245903 +417.11 0.06162 +506.17 0.026683 +508.35 0.20943 +700.72 0.049526 +727.09 0.020732 +760.02 0.061044 +772.21 100 +773.1 0.029562 +786.88 0.520407 +787.49 0.301571 +796.52 0.049526 + +# SampleName = Phosphatidylethanolamine 18:1-20:1 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- +# InChIKey = UVYKYAJJWJKGHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.12 41.133866 +282.18 4.51359 +283.14 0.78456 +284.18 0.622653 +291.33 0.120569 +305.17 1.923938 +306.19 1.787867 +307.22 0.881016 +309.1 100 +310.13 9.522374 +310.75 0.037893 +323.28 0.14296 +335.2 0.108512 +459.87 1.180716 +462.17 0.069758 +478.18 11.395501 +479.29 0.474525 +480.2 0.107651 +481.22 0.192911 +488.14 1.050673 +489.05 0.132626 +501.91 0.065452 +503.22 0.129181 +505.99 3.375073 +507.03 1.613903 +590.42 0.354818 +608.36 0.217024 +642.02 0.050811 + +# SampleName = Phosphatidylethanolamine 22:0-18:1 +# InChI = InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- +# InChIKey = FCSKFRCOAHKOKI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.5205939999750626 +# MSLevel = MS2 +# IonizedPrecursorMass = 800.62 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.09 100 +282.23 18.632856 +283.28 1.22127 +309.13 0.347723 +339.25 45.831566 +340.35 5.673819 +405.18 0.636078 +453.92 0.780256 +459.96 1.356967 +477.93 1.034687 +479.17 1.077093 +508.84 0.65304 +517.79 0.500382 +535.98 15.2574 +536.59 0.262912 +537.21 3.799508 +682.23 1.730133 +693.83 0.882029 +710.11 1.882792 +710.98 1.077093 +713.52 1.993046 +714.62 0.534306 +717.3 0.449495 +718.26 3.265202 +729.18 1.797982 + +# SampleName = Phosphatidylethanolamine 18:2-22:6 +# InChI = InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = UWCJYOTVTHYMRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.51 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +239.24 2.379085 +255.22 1.333333 +279.03 47.660131 +279.89 5.542484 +282.99 53.830065 +284.09 9.986928 +302.98 41.960784 +303.6 2.352941 +304.31 5.071895 +326.94 100 +328.1 16.941176 +375.6 1.333333 +476.24 34.065359 +477.13 11.320261 +500.33 8.418301 +506.07 4.313725 +524.14 8.130719 +704.51 2.797386 +712.11 1.620915 +767.73 12.287582 + +# SampleName = Phosphatidylethanolamine 20:4-22:6 +# InChI = InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = QYRBWBWQALDZGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.51 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.09 6.462926 +283.19 21.317635 +284.15 4.458918 +303.01 100 +304.2 28.532064 +327.07 65.255511 +328.12 12.52505 +482.94 2.905812 +500.1 22.695391 +500.98 6.713427 +506.35 3.757515 +524.08 29.509018 +525.06 8.717435 +723 3.682365 +724.03 13.026052 +760.09 12.750501 +791.69 2.60521 +793.56 2.229459 + +# SampleName = Phosphatidylethanolamine 24:4-22:6 +# InChI = InChI=1S/C51H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,25-28,31-34,37-40,49H,3-5,7,9-11,13,15-17,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,23-21-,27-26-,28-25-,33-31-,34-32-,39-37-,40-38- +# InChIKey = OYZJPILFCCHSQR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.57 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +249.03 1.998074 +283.11 38.637458 +303.6 3.996148 +327.01 87.963409 +341.01 6.764564 +357.12 1.444391 +359.12 100 +359.93 1.781416 +401.18 2.11844 +523.76 7.920077 +538.39 3.418392 +544.06 4.020221 +556.14 76.239769 +600.4 2.407318 +708.08 1.58883 +792.18 45.329803 +806.49 7.077516 +823.17 1.444391 +832.21 3.009148 +848.04 6.812711 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:6 +# InChI = InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = WVGALBKSWOUIEZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.014337999957206 +# MSLevel = MS2 +# IonizedPrecursorMass = 746.51 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.09 0.15582 +229.03 1.290003 +231.34 0.133628 +235.17 0.144724 +248.95 0.567563 +255.1 4.736699 +256.98 0.654445 +259.2 0.144724 +281.18 12.730514 +283.14 55.373792 +284.16 4.387992 +284.92 0.301252 +291.08 0.288267 +309.18 0.26395 +327 100 +327.98 5.628416 +346.62 0.241521 +375.01 0.775324 +390.95 1.622655 +416.72 0.200205 +418.2 12.576818 +419.13 0.789961 +436.12 72.048446 +437.24 2.448975 +438.12 0.207996 +465.09 0.665305 +483.12 1.971598 +491.09 0.393092 +506.02 0.111671 +509.11 0.476196 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-24:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h20-21,23-24,26,28,32,34,37,40,44H,3-19,22,25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b21-20-,24-23-,28-26-,34-32-,40-37+ +# InChIKey = CXLQRZCNUQQELB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.57 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +230.98 0.514607 +232.08 0.441092 +285.14 1.930576 +286.18 2.37806 +315.25 0.58173 +329.05 15.924055 +330.14 6.798568 +331.07 0.904558 +332.43 0.316435 +341.46 0.239724 +359.09 100 +360.15 19.229048 +360.76 0.300454 +403.23 0.27808 +418.33 3.030109 +419.11 0.287669 +436.12 20.104839 +437.14 1.531036 +447.21 1.326472 +464.21 1.930576 +465.22 3.231477 +466.19 8.409512 +468.11 0.207761 +548.89 0.370773 +703.6 3.461612 +704.24 14.386627 +714.03 0.169405 +719.01 0.552963 + +# SampleName = Phosphatidylglyceride 18:1-22:5 +# InChI = InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = SDJOKCPHTLSGSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.53 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +234.9 3.196803 +280.2 2.647353 +281.08 65.934066 +281.86 10.43956 +282.89 12.387612 +285.08 3.796204 +329.14 100 +330.07 4.045954 +464.03 5.394605 +465.27 8.491508 +509.2 6.243756 +648.33 3.496503 +738.99 4.595405 +760.12 9.79021 +760.92 9.140859 +762.24 13.786214 + +# SampleName = Phosphatidylethanolamine alkenyl 17:0-20:4 +# InChI = InChI=1S/C42H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,34,37,41H,3-12,14,16-18,21-22,24,26-28,30,32-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b15-13-,20-19-,25-23-,31-29-,37-34+ +# InChIKey = QTIWXGKYYKPQFH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.53 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.17 6.03211 +260.1 1.307339 +303.06 100 +304.02 10.848624 +419.19 0.607798 +432.49 4.472477 +450.08 35.206422 +451.17 9.793578 +497.83 1.25 + +# SampleName = Phosphatidylglyceride 18:1-20:5 +# InChI = InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41-42,45-46H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = QBXWEUHSBYVVIQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 793.50 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +255.16 11.355816 +257.15 10.323469 +279.5 7.501721 +281.17 100 +282.06 7.432897 +283.34 8.258775 +301.13 53.337922 +302.98 3.578802 +419.31 6.331727 +438.87 8.947006 +509.46 9.704061 +512.81 10.185822 +529.13 7.845836 +704.97 7.432897 +720.02 11.768754 +732.16 9.015829 +741.55 5.987612 + +# SampleName = Phosphatidylethanolamine lyso 20:1 +# InChI = InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- +# InChIKey = URXPORXPKXWHEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.213570000023537 +# MSLevel = MS2 +# IonizedPrecursorMass = 506.32 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +214.13 1.036769 +309.12 100 +310.28 4.629295 +337.86 1.748041 +371 1.470766 +391.9 1.072936 + +# SampleName = Phosphatidylglyceride 18:1-22:6 +# InChI = InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VGGGUMPTGJTNFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.52 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +249.06 15.419847 +281.06 100 +283.19 33.435115 +283.96 8.931298 +303.14 3.89313 +326.74 11.679389 +327.39 16.641221 +329.2 6.48855 +512.94 11.068702 +759.66 5.19084 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-24:6 +# InChI = InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,21-22,24-25,28,30,34,36,39,42,46H,3-8,10,12-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b11-9-,17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ +# InChIKey = JKMKRFYKYHILMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.57 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +231.09 0.93451 +256.99 2.662612 +277.19 1.090262 +299.04 0.430171 +308.81 0.89001 +311.17 16.89535 +312.23 4.754135 +355.11 100 +356.15 15.671586 +403.32 2.069272 +446.23 8.855596 +447.44 0.304087 +464.17 52.169399 +465.12 10.635615 +525.7 0.875176 +700.75 0.57109 +702.35 0.763925 +704.31 0.348587 +714.25 0.808425 +726.26 1.809686 +741.96 6.756657 +784.21 0.845509 +801.73 0.430171 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-18:1 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ +# InChIKey = IEKMVBFEEDNXGT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.11 100 +282.06 3.726191 +282.67 0.006736 +309.55 0.034598 +401.27 0.618072 +402.42 0.038068 +434.12 0.159009 +444.1 3.922349 +445.21 0.289951 +460.93 0.056337 +462.14 20.752872 +463.16 0.720234 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-24:4 +# InChI = InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,33-36,39,42,46H,3-20,23,26-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,35-33-,36-34-,42-39+ +# InChIKey = CGXFPCHJSFOKMF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.59 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.3 0.371355 +281.14 0.351282 +314.96 1.058865 +341.17 0.511868 +357.06 1.109048 +359.17 100 +360.08 15.83279 +361.06 0.541978 +401.28 1.083956 +407.76 0.883224 +444.23 1.977217 +445.21 1.139158 +462.16 16.455061 +463.24 1.083956 +539.45 0.371355 +680.75 0.978572 +729.76 1.219451 +730.38 10.468209 +741.98 0.828022 +744.18 0.431575 +745.89 0.205751 +772.15 0.406484 +785.78 0.431575 +803.86 0.431575 +805.11 0.732674 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-20:4 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- +# InChIKey = MAYZJBKZHVGHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.99 4.34521 +260.23 0.54148 +279.08 6.531185 +279.84 1.631125 +281.34 2.861154 +303.03 100 +304.05 12.086369 +304.76 0.093589 +377.21 1.209974 +420.31 4.813156 +421.23 1.256769 +438.16 50.444548 +439.22 1.871783 +445.14 0.427836 +462.12 3.202086 +463.6 0.354302 +723.93 2.005482 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-18:1 +# InChI = InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,38H,3-25,27,29-37,40H2,1-2H3,(H,42,43)/b28-26- +# InChIKey = XDIGIEOFWXOONN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 702.54 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.16 0.637954 +254.21 0.280077 +255.18 1.677351 +256.23 0.127591 +281.07 100 +282.09 14.959233 +283 0.715753 +284.37 0.824672 +377.1 0.233398 +419.25 0.606834 +420.28 3.248895 +438.16 23.025456 +439.2 4.291405 +446.24 0.196054 +463.86 0.497915 +619.37 0.332981 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-20:0 +# InChI = InChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40H,3-39,42H2,1-2H3,(H,44,45) +# InChIKey = HPGJUDXZGAWGNA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 732.59 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101010011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.16 13.364259 +256.32 5.765408 +283.28 7.510493 +284.24 4.351668 +311.16 100 +312.26 13.872322 +366.72 1.634637 +420.12 4.528385 +421.12 3.026287 +438.24 13.496797 +439.22 5.058538 +467.1 5.257345 +494.16 12.303954 +495.23 2.032251 +604.91 2.054341 +650.38 7.134968 +672.67 11.17738 +696.74 3.401811 +731.49 1.634637 + +# SampleName = Phosphatidylethanolamine alkenyl 20:1-22:6 +# InChI = InChI=1S/C47H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,33-36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,35-33-,36-34-,42-39+ +# InChIKey = GKRHXMAWUOFXDX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 800.56 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.03 2.452999 +256.19 3.795882 +281.07 1.647269 +282.61 11.208594 +283.24 39.409132 +284.19 8.325873 +309.09 6.266786 +327.08 100 +328.19 16.007162 +428.99 1.557744 +430.78 1.844226 +472.16 4.010743 +490.18 80.716204 +491.24 12.229185 +509.4 1.951656 +699.07 4.798568 +712.95 7.144136 +714.28 4.494181 +716.14 3.992838 +717.5 12.963295 +718.28 14.485228 +736.67 1.038496 +738.99 0.94897 +742.16 10.331244 +743.26 3.258729 +784.22 2.076992 +785.37 0.94897 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:1 +# InChI = InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h30,32,42H,3-29,31,33-41,44H2,1-2H3,(H,46,47)/b32-30- +# InChIKey = WLQZPEPFGFEUCQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.085278000071412 +# MSLevel = MS2 +# IonizedPrecursorMass = 758.61 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.5 0.047974 +281.16 6.40048 +282.08 5.117186 +283.03 0.860527 +309.16 100 +310.1 15.170656 +311.17 13.554545 +312.13 1.753036 +313.38 0.478737 +337.08 4.301634 +338.14 1.374244 +377.09 0.111938 +403.06 0.052971 +404.98 0.498726 +406.31 0.250862 +420.13 0.189896 +436.34 0.064964 +437.2 0.154915 +438.28 0.230873 +439.31 0.224876 +445.29 0.386787 +446.37 0.794563 +447.36 0.81855 +448.21 2.136825 +449.09 0.860527 +462.1 0.133926 +464.11 2.566588 +466.09 19.353356 +467.24 2.447654 +473.76 0.14592 +475.31 0.412773 +493.1 1.478187 +494.2 0.480736 +593.99 0.23587 +668.84 0.084953 +697.56 0.086952 +715.6 0.086952 +738.94 0.120933 + +# SampleName = Phosphatidylethanolamine alkyl 18:1-22:1 +# InChI = InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h31-34,44H,3-30,35-43,46H2,1-2H3,(H,48,49)/b33-31-,34-32- +# InChIKey = QJORDLMKMATKBL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5647859999935463 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.62 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +252.88 0.203982 +280.96 0.899244 +282.16 0.218347 +282.99 0.155141 +306.33 0.169506 +309.12 8.351768 +310.14 3.252219 +310.8 0.137903 +335.29 3.303933 +337.11 100 +338.12 18.091189 +339.24 5.14839 +340.13 4.912805 +363.3 2.444911 +364.08 0.422329 +381.15 0.137903 +392.14 0.38498 +397.45 0.629184 +402.97 0.258569 +444.52 0.339012 +445.88 1.335938 +446.62 0.41371 +447.24 0.502772 +461.6 0.586089 +462.47 1.152067 +463.12 1.384779 +464.17 14.522941 +464.94 2.815526 +465.58 0.976815 +490.12 0.218347 +492.18 1.809981 +493.12 0.350504 +500.37 0.169506 +517.94 0.235585 +523.27 0.382107 +529.04 0.336139 +546.33 0.218347 +548.53 0.318901 +573.24 0.390726 +603.54 0.508518 +620.29 5.912604 +621.22 24.141696 +622.37 2.194961 +623 0.307409 +697.85 0.399345 +702.12 0.623438 +726.5 0.586089 +764.81 0.617692 +783.63 0.255696 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:6 +# InChI = InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = FIJFPUAJUDAZEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.54 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.06 1.725036 +229.96 0.100627 +240.98 0.177894 +249.06 0.885878 +250.16 0.273131 +257.06 0.380946 +267.07 0.451025 +281.11 1.969417 +283.14 51.22819 +284.23 4.799554 +291.23 0.481573 +292.29 0.143753 +309.09 0.885878 +327.09 100 +328.1 8.34127 +403.12 0.932598 +404.04 0.720562 +416.23 0.186879 +446.33 11.137266 +447.25 0.661264 +464.09 91.77553 +465.17 11.06539 +506.19 0.255162 +511.18 0.265943 +689.91 0.195864 +691.53 0.141956 +710.81 0.316257 +731.1 0.21563 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = QBAQUPWJTLVJBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999868844 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.29 0.310078 +267.35 0.700348 +279.07 100 +280.25 9.639134 +420.04 0.882117 +446.55 1.49158 +464.15 19.919808 +465.16 1.924619 +643.49 0.427693 + +# SampleName = Phosphatidylcholine 16:0-20:5 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- +# InChIKey = RKFHFBWDNSYADY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.15 0.157258 +283.32 0.066661 +284.01 0.025755 +301.13 0.720238 +303.2 0.048783 +309.26 0.040602 +327.3 0.070297 +331.32 0.023937 +391.05 0.069085 +409.22 0.016665 +480.02 0.095143 +522.11 0.020301 +523.99 0.022119 +528.2 0.08272 +692.96 0.031209 +719.32 0.033027 +730.76 0.042117 +764.06 100 +764.84 0.12817 +778.97 0.392086 +779.91 0.047268 + +# SampleName = Phosphatidylethanolamine 22:4-22:6 +# InChI = InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23-26,29-32,35-38,47H,3-5,7,9-11,13,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = UFXLSRZZVFZURD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.54 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +249.07 0.907642 +250.13 2.764498 +255.03 0.540428 +283.09 55.289961 +284.08 2.889212 +287.04 2.56357 +300.98 0.672071 +327.04 100 +328.08 7.219566 +329.17 0.318714 +331.16 73.893162 +332.18 8.147994 +355 1.115499 +467.18 1.053142 +506.24 1.54507 +510.19 3.554355 +523.9 6.831567 +528.02 69.431165 +529.16 6.942424 +764.13 39.977829 +764.79 0.609714 +781.06 0.789857 + +# SampleName = Phosphatidylethanolamine lyso 18:1 +# InChI = InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- +# InChIKey = FEVAUEZKXSRQPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 478.29 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +152.97 0.055975 +195.88 0.04478 +205 0.130389 +213.99 1.37238 +214.95 0.104048 +259.12 0.173194 +281.02 100 +282.02 0.306217 +302.99 2.70854 +303.93 0.114584 +393.2 0.029634 +405.08 0.060585 +418.3 0.154755 +420.1 0.037536 +435.08 0.134999 +445.91 0.308851 + +# SampleName = Phosphatidylglyceride 20:4-22:6 +# InChI = InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = WAHLPBOVXFIGAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 841.50 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +283.18 21.016166 +303.04 100 +303.92 9.330254 +326.96 96.351039 +328.05 15.889145 +351.12 3.648961 +441.12 10.39261 +459.63 4.157044 +530.61 11.13164 +533.38 2.863741 +555.19 7.205543 +664.98 9.976905 +758.73 12.517321 +759.53 2.863741 +762.8 12.933025 +767.45 2.078522 +808.14 5.496536 +822.58 11.316397 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-18:1 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ +# InChIKey = IEKMVBFEEDNXGT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +278.92 2.654999 +281.15 100 +282.1 8.05399 +437.25 1.498072 +445.35 4.731534 +462.14 9.552062 +465.12 1.334915 +489.04 1.275586 +727.65 1.705725 + +# SampleName = Phosphatidylinositol 18:0-22:4 +# InChI = InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = LBMMQTGWTSTFIZ-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.15347399980692 +# MSLevel = MS2 +# IonizedPrecursorMass = 913.58 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.77 2.655976 +283.1 42.144826 +284.12 6.539714 +297.02 6.439489 +329.95 2.380356 +330.99 10.573791 +331.65 1.528439 +332.43 4.936106 +419.06 56.852919 +420.01 2.104736 +438.05 2.655976 +467.09 10.473566 +542.05 3.357554 +581.11 100 +582.02 3.758457 +599.12 18.516662 +599.96 2.230018 +629.15 14.883488 +630.23 4.334753 +648.06 1.302932 +825.04 4.936106 + +# SampleName = Phosphatidylinositol 18:1-20:4 +# InChI = InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = PKDRPGXTELXGGN-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 883.53 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +256.96 0.209649 +259.1 2.80544 +259.94 0.39723 +281.06 64.031337 +282.11 3.470249 +296.94 16.203691 +297.96 0.733773 +300.88 0.209649 +303.1 19.249124 +304.09 2.455105 +314.84 5.061929 +417.06 59.046647 +418.15 5.384679 +435.09 1.806847 +439.02 8.595625 +440.48 0.386196 +457.1 0.532399 +511.74 0.441367 +523.35 0.750324 +524.41 0.275854 +579.02 100 +580.22 8.590108 +597.07 23.505558 +598.1 1.244104 +601.02 21.792502 +601.93 0.830322 +619.23 1.765469 +721.15 1.073074 +722.37 0.736531 + +# SampleName = Phosphatidylinositol 16:1-18:1 +# InChI = InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,35,38-43,46-50H,3-24,29-34H2,1-2H3,(H,51,52)/b27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = KIDMVLLBZCDJPI-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820000163556 +# MSLevel = MS2 +# IonizedPrecursorMass = 833.52 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +253.12 8.841463 +280.94 28.353659 +296.9 10.873984 +389.13 2.286585 +407.15 6.300813 +417.14 2.54065 +418.01 25.813008 +418.76 3.455285 +522.99 2.286585 +551.23 34.806911 +552.16 13.414634 +569.46 4.268293 +579.14 100 +580.09 21.036585 +596.97 5.894309 +598.1 4.268293 +746.19 3.404472 +747.28 21.087398 +787.37 5.030488 +789.14 2.286585 +802.45 1.981707 + +# SampleName = Phosphatidylinositol 18:0-22:6 +# InChI = InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = DJVOKHFQPGWUPK-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665400010471785 +# MSLevel = MS2 +# IonizedPrecursorMass = 909.55 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.18 78.105896 +284.15 4.268988 +296.74 11.532484 +298.01 0.849653 +315.01 2.517874 +323.56 1.450627 +327.13 18.433323 +327.99 1.077609 +419.06 74.55186 +420.15 6.444928 +437.02 1.999793 +462.79 7.056264 +463.62 2.973785 +464.23 0.559528 +581.03 100 +582.04 12.257797 +599.11 9.252927 +599.74 2.932339 +600.38 1.253756 +624.95 11.273443 +626.09 3.32608 +642.89 0.984354 +750.1 0.694229 +805.32 1.512797 +823.41 0.64242 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:5 +# InChI = InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,31-34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = BGXUVAFAQIKOQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.54 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +226.97 0.471011 +231.14 1.104736 +255.3 7.519055 +256.28 0.325426 +281.04 3.571123 +283.37 2.132397 +285.18 8.51246 +286.08 2.269419 +293.01 0.907767 +303.1 1.198938 +307.2 23.935942 +308.3 6.482829 +309.26 1.884046 +310.66 1.387343 +329.14 100 +330.14 11.227199 +391.1 4.641603 +418.96 1.044789 +444.25 10.764751 +444.86 1.044789 +462.15 30.8384 +463.28 9.565813 +465.07 4.941338 +483.21 2.175216 +484.06 0.710799 +700.38 0.419628 +702.72 0.616597 +715.96 0.856384 + +# SampleName = Phosphatidylcholine 14:0-16:0 +# InChI = InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3 +# InChIKey = RFVFQQWKPSOBED-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.52 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +227.18 0.304288 +231.25 1.189488 +231.96 0.290456 +237.2 0.189686 +251.15 0.539419 +255.05 36.071923 +256.11 3.262201 +258.9 1.15985 +281.18 13.637621 +281.97 0.608575 +283.15 0.488046 +284.21 1.394981 +285.15 9.533689 +286.25 1.361391 +301.1 0.51966 +303.17 25.3033 +303.94 2.803794 +310.96 0.691563 +312.13 0.227228 +327.09 2.171508 +328.46 8.468682 +329.11 100 +330.13 9.347955 +330.77 0.163999 +344.38 0.395179 +358.98 0.462359 +372.22 0.152144 +373.13 0.490022 +434.24 0.737008 +436.08 0.163999 +452.16 20.037542 +453.12 2.106303 +459.95 0.675756 +465.09 0.17783 +478.19 7.044062 +478.99 0.602648 +481.2 0.227228 +485.2 0.169927 +496.07 1.298162 +497.23 0.721201 +500.29 0.36554 +501.19 0.495949 +508.13 0.758743 +509.41 0.250939 +525.75 0.339854 +527.05 0.294408 +613.05 0.464335 +690.17 42.616084 +764.4 8.737404 +765.42 2.240664 +766.47 0.126457 + +# SampleName = Phosphatidylinositol lyso 18:0 +# InChI = InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 +# InChIKey = AGVRWBBFKKEVAX-WAPMBQLLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.1877659999536263 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.32 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +222.81 2.59798 +240.89 34.6637 +241.76 0.57847 +258.94 0.636659 +263.96 0.547664 +283.1 100 +284.19 6.743111 +314.92 44.473729 +315.89 2.057162 +332.85 1.817559 +339 0.564778 +419.01 55.906213 +420.06 4.685949 +431.08 0.60243 +437.07 0.421017 +437.94 0.667465 +485.2 0.249872 +535.59 0.266986 +549.2 0.31833 + +# SampleName = Phosphatidylinositol lyso 18:1 +# InChI = InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h14-15,20,22-28,30-34H,2-13,16-19H2,1H3,(H,35,36)/b15-14-/t20?,22-,23-,24+,25-,26-,27-/m1/s1 +# InChIKey = OVHGUPNHWUHPOM-WAPMBQLLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.53770199999326 +# MSLevel = MS2 +# IonizedPrecursorMass = 597.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000100000011000000001001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +222.14 5.16129 +222.91 8.11828 +240.87 19.569892 +281.1 100 +282.11 7.419355 +299.25 3.333333 +307.68 2.741935 +314.86 73.548387 +332.89 4.247312 +417.17 28.978495 +418.1 4.247312 +421.17 8.27957 +427.41 6.989247 +454.77 3.064516 +483.09 4.247312 +507.11 2.419355 +515.11 10.913978 +523.15 12.688172 +525.74 4.569892 +560.99 6.075269 +603.47 6.666667 + +# SampleName = Phosphatidylcholine 14:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- +# InChIKey = LTAXKUDPWVWJJR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.54 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.05 1.025974 +453.15 0.883117 +648.48 0.512987 +724.76 1.655844 +738.19 100 +739.4 0.733766 + +# SampleName = Phosphatidylinositol 18:1-20:5 +# InChI = InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = BWTICRGPYJPYOE-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 881.52 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +255.13 29.658624 +256.27 4.645791 +283.08 7.815708 +296.88 6.853183 +297.89 0.654517 +315.24 2.322895 +327.13 6.558008 +328.01 0.718686 +330.45 0.73152 +331.35 1.155031 +390.97 44.23768 +392.06 5.569815 +409.06 3.670431 +410.15 1.963552 +462.61 6.917351 +463.26 8.778234 +463.99 1.668378 +553.02 100 +554.18 15.490246 +571.17 35.035934 +571.95 2.220226 +625.06 30.223306 +642.87 1.206366 +793.11 3.182752 +794.35 21.021561 +795.29 4.684292 +824.78 2.951745 +837.73 1.527207 + +# SampleName = Phosphatidylcholine 14:0-20:5 +# InChI = InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h10,12,16,18,20-21,23,25,29,31,40H,6-9,11,13-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b12-10-,18-16-,21-20-,25-23-,31-29- +# InChIKey = WOZQMKGPSSBBKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.53 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +419.25 8.05501 +499.09 3.003087 +711.54 3.873141 +722.89 2.441763 +727.04 1.964637 +728.65 1.487511 +736.15 100 +737 1.487511 +751.23 3.536346 +790.74 2.1611 +791.63 4.687061 + +# SampleName = Phosphatidylcholine 14:0-20:3 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h20-21,23,25,29,31,40H,6-19,22,24,26-28,30,32-39H2,1-5H3/b21-20-,25-23-,31-29- +# InChIKey = BYFLSLXMNRHKEZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.55 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.17 1.747471 +301.01 0.131389 +740.15 100 +741.22 0.233215 +764.13 87.00565 +765 3.202601 + +# SampleName = Phosphatidylcholine 14:0-18:2 +# InChI = InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h21,23,27,29,38H,6-20,22,24-26,28,30-37H2,1-5H3/b23-21-,29-27- +# InChIKey = IYYGCMJPRHBGGS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.54 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.34 0.300858 +279.15 1.162575 +281.23 0.653716 +283.3 1.255432 +325.03 0.624002 +327.77 0.947146 +329.35 0.65743 +478.25 0.278572 +524.19 0.367715 +680.84 0.196858 +701.13 0.215429 +714.18 100 +715.2 0.791145 +729.06 0.583145 +738.42 0.260001 + +# SampleName = Phosphatidylcholine 15:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- +# InChIKey = CLOJCJSOXWBGTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.56 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +438.51 1.216384 +466.17 0.322714 +542.15 1.299131 +702.73 0.777824 +752.17 100 +753.13 3.566405 +764.12 3.566405 +764.97 4.600745 +766.17 8.597435 +767.06 0.703351 +776.03 0.471659 +827.97 1.224659 + +# SampleName = Phosphatidylcholine 15:0-20:5 +# InChI = InChI=1S/C43H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,24,26,30,32,41H,6-9,11,13-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b12-10-,18-16-,22-21-,26-24-,32-30- +# InChIKey = MFZQMCRGTGNKQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 824.55 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +280.95 1.074615 +345.06 0.486618 +417.36 1.125304 +479.97 0.415653 +590.94 0.95296 +620.01 0.871857 +742.73 0.689376 +750.07 100 +751.2 7.309408 + +# SampleName = Phosphatidylcholine 16:0-18:3 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- +# InChIKey = LTFQLMSVQQIRBG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.25 0.156991 +277.1 0.609044 +304.11 0.062974 +331.45 0.035478 +391.14 0.080713 +479.97 0.112939 +528.2 0.026017 +669.27 0.026904 +694.96 0.060313 +740.1 100 +740.77 0.51 +754.29 0.057652 +754.94 0.521235 + +# SampleName = Phosphatidylcholine 15:0-18:2 +# InChI = InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,39H,6-21,23,25-27,29,31-38H2,1-5H3/b24-22-,30-28- +# InChIKey = OKOJVIBHOSGPIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.56 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.55 0.336462 +478.4 0.826397 +714.93 0.236114 +728.08 100 +728.78 3.081282 +741.76 3.600732 +742.41 0.324656 +743.05 0.206599 +745.51 0.537158 + +# SampleName = Phosphatidylcholine 15:0-16:0 +# InChI = InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 +# InChIKey = LLHISNQVRRYJGL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +240.91 1.096717 +257.12 0.932209 +301.9 0.541504 +303.22 2.028926 +304.2 0.65803 +310.24 0.274179 +330.5 0.274179 +466.01 1.206388 +704.1 100 +704.75 4.674755 +718.97 0.507231 +728.25 0.891082 +778.37 1.432586 + +# SampleName = Phosphatidylserine 18:1-22:6 +# InChI = InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = ZBHJZQBBODCTLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.408261999993556 +# MSLevel = MS2 +# IonizedPrecursorMass = 832.51 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.33 0.269858 +256.98 0.558766 +281.18 3.939933 +282.22 0.25081 +283.31 0.32383 +326.98 1.517557 +391.26 1.37469 +409.15 0.666709 +415.2 0.247635 +417.02 15.988317 +417.96 1.752492 +434.36 0.234936 +435.02 2.498571 +436.11 0.263509 +440.7 0.234936 +463 5.098736 +464 0.466696 +481.29 0.56829 +551.33 0.431773 +553.17 5.886088 +576.71 0.730205 +577.36 3.701822 +684.18 0.215887 +704.82 0.466696 +745.03 100 +746.14 18.62023 +750.33 1.241349 +774.37 0.161915 +831.78 1.415963 + +# SampleName = Phosphatidylcholine 15:0-22:6 +# InChI = InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,34-32- +# InChIKey = GEINPYKZLFHHIL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 850.56 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +311.16 0.30561 +327.3 0.90826 +446.89 0.311322 +716.37 0.462699 +731.02 0.52839 +776.08 100 +776.72 2.124986 +778.71 0.94539 +789.43 0.431281 +790.19 0.399863 +791.32 1.802239 +792.32 0.585514 + +# SampleName = Phosphatidylserine 18:1-20:1 +# InChI = InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,40-41H,3-28,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b31-29-,32-30- +# InChIKey = OHVPXIJWGQXNSY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.3584539999792469 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.1 4.768152 +281.82 0.303391 +283.12 0.610881 +284.2 0.479685 +309.1 6.334304 +310.09 0.286991 +417 7.449469 +418.14 2.640318 +419.08 0.598581 +420.19 0.709278 +430.76 0.286991 +434.93 1.147964 +436.11 0.910172 +438.85 0.705178 +445.13 5.194539 +446.24 2.451724 +463.18 1.102866 +550 1.193063 +725.55 5.735722 +726.33 18.576524 +727.22 100 +728.22 32.2619 +728.89 0.241893 +731.36 0.938871 +739.73 0.750277 +748.83 0.729777 +753.28 0.947071 + +# SampleName = Phosphatidylcholine 16:0-16:1 +# InChI = InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,38H,6-26,28,30-37H2,1-5H3/b29-27- +# InChIKey = QAFBBWZLSNOQGW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.56 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +231.12 0.040372 +250.16 0.039235 +253.15 0.694859 +255.13 0.291136 +276.92 0.03298 +281.16 1.197523 +282.33 0.392351 +283.22 0.416802 +284.56 0.321273 +285.42 0.259861 +286.13 0.080745 +307.11 0.137038 +311.38 0.057431 +327.07 0.138176 +327.99 0.542468 +329.13 3.083082 +330.09 0.271802 +331.65 0.112588 +392.68 0.029568 +460.11 0.06596 +461.76 0.093823 +464.27 0.04549 +477.69 0.130215 +478.3 0.346292 +479.13 0.18196 +479.97 0.113156 +508.28 0.029568 +526.32 0.191626 +645.14 0.230293 +671.29 0.058568 +699.01 0.092117 +716.16 100 +716.86 0.326959 +731.21 0.589095 +744.54 0.175705 + +# SampleName = Sphingomyelin d18:2-C16:0 +# InChI = InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 +# InChIKey = RYPRHPLEPBYJJE-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 759.56 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +253.1 0.975976 +278.73 5.505506 +435.95 5.18018 +637.82 3.978979 +685.28 100 +700.22 1.976977 + +# SampleName = Phosphatidylcholine 16:0-20:3 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- +# InChIKey = XWDUIGPTBYOBBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.41 0.022587 +305.09 0.800885 +305.71 0.034821 +390.88 0.06823 +480.34 0.094111 +530.06 0.044703 +553.83 0.019057 +697.23 0.056231 +723.23 0.040232 +768.15 100 +768.79 0.629838 +783.04 0.594546 +792.16 1.210503 +792.79 0.035762 +802.99 0.040232 + +# SampleName = Phosphatidylcholine 16:0-18:1 +# InChI = InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- +# InChIKey = QPHGOXQEXDWRIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 818.25 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.16 0.399828 +281.1 1.05704 +462.28 0.03407 +480.11 0.047396 +672.95 0.031945 +744.11 100 +744.86 0.122337 +759.23 0.788009 + +# SampleName = Phosphatidylcholine 16:0-18:2 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- +# InChIKey = PWJTWIQVMHNOLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.75 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.39 0.063488 +279.2 0.593429 +390.72 0.032041 +480.44 0.190168 +554.11 0.086789 +697.57 0.02729 +742.17 100 +742.93 0.463889 +757.23 0.280561 + +# SampleName = Sphingomyelin d18:2-C18:0 +# InChI = InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h24,26,32,34,39-40,44H,6-23,25,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b26-24+,34-32+/t39-,40+/m1/s1 +# InChIKey = GCHHFAWECQPLHL-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 787.60 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +250.91 0.204447 +281.12 1.131524 +282.37 0.553043 +417.09 1.774072 +417.93 1.390616 +418.95 0.281703 +420.38 0.111174 +423.62 0.095157 +435.36 0.194083 +436.34 0.328811 +477.4 0.108347 +523.03 0.126248 +558.88 0.064066 +661.02 0.07443 +667.16 0.07443 +699.16 5.639721 +700.15 16.894667 +701.26 3.023365 +705.15 0.18372 +713.21 100 +714.01 0.179951 +726.85 0.936499 +727.69 0.379687 +728.29 0.248728 + +# SampleName = Phosphatidylcholine 16:0-20:5 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- +# InChIKey = RKFHFBWDNSYADY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.83 0.052983 +257.07 0.085656 +283.14 0.041798 +301.04 0.602826 +479.99 0.14482 +526.08 0.073882 +694.31 0.104199 +719.12 0.053277 +720.18 0.061225 +764.15 100 +778.84 0.478022 +779.45 0.128925 + +# SampleName = Phosphatidylethanolamine alkenyl 20:0-22:6 +# InChI = InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ +# InChIKey = GWWKPJFGKBNJDJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.58 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.26 4.413619 +230.11 1.106908 +231.2 0.868712 +281.65 1.134931 +283.25 48.35365 +284.25 14.081547 +309.24 2.956424 +327.02 90.290038 +328.11 7.860446 +474.33 10.592686 +475.29 2.676194 +492.13 100 +493.2 29.115875 +517.22 2.53608 +624.46 1.261034 +702.14 1.345103 +715.45 2.199804 +718.36 1.891551 +719.41 1.653356 +720.51 2.031666 +728 4.918033 +728.71 3.278689 +729.55 1.611321 +741.23 3.152585 +763.66 2.283873 +765.9 1.947597 +783.55 0.854701 + +# SampleName = Phosphatidylcholine 16:0-20:4 +# InChI = InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- +# InChIKey = YRCYEVIWNSLKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 840.22 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.22 0.289236 +303.1 0.570046 +409.29 0.017914 +480.39 0.017914 +554.29 0.04843 +766.09 100 +766.84 0.052466 +781.13 0.523245 +790.16 0.021454 + +# SampleName = Phosphatidylethanolamine alkenyl 20:0-20:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,37,40,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32-,40-37+ +# InChIKey = PZJZEOZHLWBYFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.58 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.04 11.777934 +260.05 0.590302 +268.26 0.751933 +283.04 0.428672 +285.06 1.103303 +301.13 0.864371 +303.03 100 +303.99 6.359803 +474.29 3.239635 +475.3 3.647224 +478.86 2.023893 +486.57 1.426564 +492.17 33.162333 +493.09 10.801124 +658.41 0.59733 +695.42 2.241743 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:2 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h26,28,31-34,37,40,44H,3-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b28-26-,33-31-,34-32-,40-37+ +# InChIKey = AINWEGSZBADWKE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +264.97 0.68323 +286.83 0.403727 +307.06 1.83618 +309.15 4.724379 +310.17 1.292702 +331.1 2.356366 +332.15 3.062888 +333.32 1.956522 +335.11 100 +336.18 14.786491 +402.13 0.337733 +419.2 0.263975 +444.33 2.542702 +445.51 0.559006 +462.02 11.257764 +463.15 4.421584 +465.35 1.118012 +466.2 0.636646 +490.23 0.582298 +618.18 0.640528 + +# SampleName = Phosphatidylcholine 16:0-22:5 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = MWXAIAMSOXOQJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +329.1 0.196249 +404.7 0.909601 +543.5 0.143293 +721.4 0.348888 +791.57 11.65348 +792.19 100 +806.56 0.489066 +848.08 1.317675 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:6 +# InChI = InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = MEWSEYMCACAAEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 772.53 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.14 1.219766 +255.19 0.42969 +265.21 0.540578 +281.25 2.474184 +283.1 71.384018 +284.05 9.827431 +327.08 100 +328.12 9.986832 +401.37 0.616813 +402.29 0.935616 +444.08 17.707395 +445.33 2.335574 +462.13 96.534756 +463.28 13.819392 +507.02 0.547508 +610.59 0.346524 +697.71 0.540578 +699.47 0.984129 + +# SampleName = Phosphatidylcholine 16:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = IESVDEZGAHUQJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 864.38 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.1 0.027792 +327.27 0.513231 +719.28 0.056215 +790.07 100 +790.84 0.095914 +804.39 0.06517 +805.11 0.24068 + +# SampleName = Phosphatidylcholine 16:0-22:7 +# InChI = InChI=1S/C47H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h6,10,12,16,18,21-22,24-25,28,30,34,36,45H,1,7-9,11,13-15,17,19-20,23,26-27,29,31-33,35,37-44H2,2-5H3/b12-10-,18-16-,22-21-,25-24-,30-28-,36-34- +# InChIKey = FXSXZNJPDJYSQF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000100000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.4 0.368939 +325.12 0.288887 +327.41 0.205353 +542.16 0.43159 +543.14 0.320212 +557.29 0.299328 +574.85 0.261042 +764.23 0.201873 +788.1 100 +802.18 0.974557 +803.38 0.967596 +843.66 0.859699 +844.42 0.403745 +845.35 0.243639 + +# SampleName = Phosphatidylcholine 16:1-18:3 +# InChI = InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h18,20,23,25,28-31,40H,6-17,19,21-22,24,26-27,32-39H2,1-5H3/b20-18-,25-23-,30-28-,31-29- +# InChIKey = XIVMVZLGWNNXST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.56 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +259.06 0.881205 +261.28 0.691578 +284.23 0.624651 +302.98 4.093698 +304.15 16.464027 +304.75 0.513107 +306.04 2.030117 +326.8 0.814278 +327.46 3.368656 +328.2 0.557724 +329.15 2.665923 +377.35 2.453988 +482.86 1.260457 +487.21 0.747351 +500.02 3.368656 +525.14 3.324038 +526.16 0.669269 +549.4 0.780814 +581.72 0.758505 +738.16 100 +739.37 1.070831 +762.08 35.359732 +763.29 2.320134 + +# SampleName = Phosphatidylcholine 16:1-20:4 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- +# InChIKey = QSBABJGBCMSZOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.08 1.933601 +438.66 1.033686 +764.15 100 +764.77 1.544448 +779.06 0.644534 +788.21 0.644534 + +# SampleName = Phosphatidylcholine 16:1-22:6 +# InChI = InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- +# InChIKey = ALJYHFIRPGURAF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +327.34 1.10659 +504.28 0.209149 +583.04 0.209149 +656.07 0.380272 +778.5 0.212952 +788.1 100 +802.92 0.403088 + +# SampleName = Phosphatidylcholine 16:1-20:5 +# InChI = InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,30-33,42H,6-9,11,13-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,32-30-,33-31- +# InChIKey = CRYGVKXXJSFPAW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.54 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.1 1.623616 +633.72 2.546125 +732.11 1.494465 +749.25 1.180812 +750.2 2.02952 +762.1 100 +804.49 0.774908 +816.43 1.291513 +836.56 1.383764 + +# SampleName = Phosphatidylcholine 17:0-20:3 +# InChI = InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-23,26,28,32,34,43H,6-21,24-25,27,29-31,33,35-42H2,1-5H3/b23-22-,28-26-,34-32- +# InChIKey = WONILIINQKCSNA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 856.61 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.15 0.572953 +419.18 2.825524 +507.09 0.557256 +546.08 0.384585 +591.44 0.572953 +769.58 3.092379 +774.12 0.549407 +782.13 100 +782.86 1.153756 +790.04 0.76917 +796.26 1.020328 +837.98 0.722078 + +# SampleName = Phosphatidylcholine 17:0-20:4 +# InChI = InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,22-23,26,28,32,34,43H,6-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b18-16-,23-22-,28-26-,34-32- +# InChIKey = YGNXCWOMJZJVBI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.59 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +269.49 0.138354 +303.22 2.070363 +770.48 0.138354 +778.75 0.872122 +780.1 100 +780.76 0.990711 +793.48 0.291531 +794.45 0.402708 +795.2 0.462002 +823.89 0.195177 + +# SampleName = Phosphatidylcholine 17:0-18:2 +# InChI = InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/b26-24-,32-30- +# InChIKey = OQJXXHSQJJIDBN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.59 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +269.16 0.188571 +279.13 0.686321 +405.11 0.045946 +494.22 0.142146 +563.1 0.059347 +685.29 0.076098 +699.05 0.029195 +711.22 0.039724 +742.2 0.036853 +754.22 0.043075 +756.14 100 +756.87 0.293864 +768.54 0.023452 +771.14 0.769599 + +# SampleName = Phosphatidylcholine 17:0-22:6 +# InChI = InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34- +# InChIKey = KSRURLYJRNYEOH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.59 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +306.09 1.291804 +741.79 3.200804 +742.44 6.20066 +798.86 3.516578 +804.14 100 + +# SampleName = Phosphatidylcholine 17:2-18:2 +# InChI = InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23-26,29-32,41H,6-22,27-28,33-40H2,1-5H3/b25-23-,26-24-,31-29-,32-30- +# InChIKey = GTDQVCDADITTFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.56 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.03 1.497566 +347.02 3.912392 +658.83 2.6769 +728.47 1.871958 +751.5 22.894047 +752.22 100 +753.19 5.990266 +775.6 3.874953 +776.36 1.815799 + +# SampleName = Phosphatidylcholine 17:1-18:2 +# InChI = InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,29-32,41H,6-23,25,27-28,33-40H2,1-5H3/b26-24-,31-29-,32-30- +# InChIKey = FNRBLPPAKRRBCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 828.58 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +278.96 1.039032 +390.98 0.263838 +594.98 0.274718 +740.15 1.169591 +741.21 0.943832 +746.05 0.359037 +754.13 100 +754.85 0.927513 +755.48 0.427037 +769.04 0.386237 +778.18 0.310078 + +# SampleName = Phosphatidylcholine 18:0-18:3 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,31,33,42H,6-18,20,22-24,26,28-30,32,34-41H2,1-5H3/b21-19-,27-25-,33-31- +# InChIKey = FAUTUPCMPPIYHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +479.91 0.496204 +701.06 0.177745 +768.18 100 +774.34 1.036845 +783.16 1.259026 +798.46 0.19626 + +# SampleName = Phosphatidylcholine 18:0-16:0 +# InChI = InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3 +# InChIKey = BYSIMVBIJVBVPA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 820.61 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.88 0.218127 +255.51 0.164708 +269.09 0.099047 +283.23 0.535301 +286.37 0.062322 +311.22 0.485777 +329.11 0.930377 +330.11 0.086249 +507.88 0.2849 +602.88 0.060653 +620.22 0.091257 +672.95 0.045072 +675.06 0.049524 +692.84 0.136329 +723.05 0.089031 +742.37 0.096822 +746.17 100 +746.93 0.3539 +761.11 0.83912 +761.77 0.026153 + +# SampleName = Phosphatidylcholine 17:1-22:6 +# InChI = InChI=1S/C47H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,33-36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-32,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,35-33-,36-34- +# InChIKey = ZOGZAROTKOYYRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 876.58 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +802.26 100 + +# SampleName = Phosphatidylcholine 18:0-18:1 +# InChI = InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- +# InChIKey = OBRNLVIDOVBLPU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 846.62 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.25 1.014061 +283.38 0.50569 +508.4 0.14032 +560.77 0.03432 +701.1 0.076863 +727.12 0.089019 +772.23 100 +772.94 0.222725 +787.08 0.374843 + +# SampleName = Phosphatidylcholine 18:0-18:2 +# InChI = InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- +# InChIKey = BHAATSGDDOXMJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.39 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.13 0.330951 +283.28 0.439099 +508.35 0.079662 +699.15 0.019454 +725.04 0.02333 +770.15 100 +770.85 0.283651 +785.12 0.622542 +843.86 0.082634 + +# SampleName = Phosphatidylcholine 18:0-20:5 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,27,29,33,35,44H,6-9,11,13-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b12-10-,18-16-,23-22-,29-27-,35-33- +# InChIKey = QFBBGGXUDNWUMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +280.62 0.174481 +508.36 0.27738 +584.06 0.791875 +779.12 0.581603 +792.13 100 +807.2 1.181102 + +# SampleName = Phosphatidylcholine 18:0-20:3 +# InChI = InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- +# InChIKey = JKGNHUXTJMEAQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 870.62 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +305.02 0.925845 +436.08 0.353743 +724.63 0.205258 +783.03 0.502227 +795.62 12.193205 +796.25 100 +811.24 0.904009 + +# SampleName = Phosphatidylcholine 18:0-22:5 +# InChI = InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,35,37,46H,6-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,37-35- +# InChIKey = GLPAGCOJQYNMCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 894.62 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +329.14 1.012688 +442.94 0.628565 +548.18 2.66558 +569.77 0.628565 +749.11 0.884647 +754.18 1.804214 +806.26 1.152369 +814.78 1.059248 +818.87 1.711093 +819.63 7.007333 +820.26 100 + +# SampleName = Phosphatidylcholine 18:0-22:6 +# InChI = InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- +# InChIKey = FAUYAENFVCNTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 892.22 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.42 0.340239 +421.22 0.317556 +818.07 100 +818.8 2.574475 +832.62 0.468774 + +# SampleName = Phosphatidylcholine 18:1-18:2 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- +# InChIKey = HZHAEVXGLQPJBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +256.12 0.018672 +279.18 0.622069 +281.18 0.076653 +304.47 0.078127 +488.03 0.044469 +504.21 0.071494 +506.16 0.130458 +696.55 0.024323 +697.36 0.026534 +723.46 0.020146 +766.53 0.412747 +768.1 100 +768.93 0.084269 +783.1 0.627228 +792.05 0.989856 +792.69 0.022357 +802.51 0.020883 + +# SampleName = Phosphatidylcholine 18:1-20:4 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- +# InChIKey = HYDKDXOLAXLJKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +536.5 1.479964 +774.13 1.36612 +778.72 4.371585 +792.13 100 +848.02 5.623862 + +# SampleName = Phosphatidylcholine 18:1-22:6 +# InChI = InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- +# InChIKey = SXQSZXLPXRGKHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 890.59 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.29 0.395998 +292.98 0.339427 +327.31 0.235217 +744.74 0.187578 +816.16 100 +830.99 1.027214 + +# SampleName = Phosphatidylcholine 18:2-20:3 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,26-29,32-35,44H,6-21,24-25,30-31,36-43H2,1-5H3/b23-22-,28-26-,29-27-,34-32-,35-33- +# InChIKey = IIFIFYHDUBTVOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +258.98 7.292905 +792.15 100 + +# SampleName = Phosphatidylcholine 18:3-18:2 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,30-33,42H,6-17,19,21-23,28-29,34-41H2,1-5H3/b20-18-,26-24-,27-25-,32-30-,33-31- +# InChIKey = JEJPTXPTKMRSCT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +277.22 0.66429 +279.02 0.251134 +282.94 0.310542 +501.96 0.650789 +580.8 0.151221 +730.63 0.415857 +751.43 0.226831 +761.94 0.137719 +763.38 5.241413 +764.14 100 +779.38 0.342947 +788.02 9.418881 +788.69 0.407755 + +# SampleName = Phosphatidylcholine 19:0-22:6 +# InChI = InChI=1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,47H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,32-30-,38-36- +# InChIKey = MCBZZOAHAMROOU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 906.62 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +418.11 1.388551 +831.5 1.291108 +832.14 100 +869.89 1.096224 + +# SampleName = Phosphatidylcholine 19:0-18:1 +# InChI = InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h32,34,43H,6-31,33,35-42H2,1-5H3/b34-32- +# InChIKey = QKEFIMCGHFOKRT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 860.64 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +311.22 1.236749 +419.03 1.25638 +770.64 1.295642 +786.15 100 +798.69 5.65371 +824.04 3.297998 +825.31 3.317629 + +# SampleName = Phosphatidylcholine 19:1-18:2 +# InChI = InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,31-34,43H,6-25,27,29-30,35-42H2,1-5H3/b28-26-,33-31-,34-32- +# InChIKey = BLCTXUGKOYYBFA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 856.51 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +262.22 4.429348 +283.15 41.603261 +284.17 6.576087 +327.1 12.038043 +418.62 9.701087 +419.27 47.282609 +420.2 9.945652 +437.37 5.48913 +462.93 10.842391 +463.8 7.934783 +506.43 5.733696 +546.08 100 +546.98 7.201087 +572.3 3.559783 +590.03 55.054348 +591.15 3.994565 +764.16 3.695652 +768.95 93.668478 +770.11 41.222826 +774.19 4.701087 +780.54 2.282609 +781.58 14.592391 +782.22 92.472826 +821.38 3.043478 +837.43 6.875 + +# SampleName = Phosphatidylcholine 20:0-18:2 +# InChI = InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- +# InChIKey = GUNFNSQQERLYDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 872.64 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +798.23 100 + +# SampleName = Phosphatidylcholine 20:1-22:6 +# InChI = InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- +# InChIKey = NDXZRODTPALTBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 918.62 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +844.17 100 +857.76 15.909091 +861.48 35.656566 + +# SampleName = Phosphatidylcholine 20:0-20:4 +# InChI = InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,23,25,29,31,35,37,46H,6-16,18,20-22,24,26-28,30,32-34,36,38-45H2,1-5H3/b19-17-,25-23-,31-29-,37-35- +# InChIKey = LKDQVYYANCMMNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 896.64 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +809.4 4.375418 +822.2 100 + +# SampleName = Phosphatidylcholine alkenyl 16:0-20:4 +# InChI = InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ +# InChIKey = WPFUZBNWEKXHJI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 824.58 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.13 0.865122 +302.85 1.006779 +476.75 0.490742 +499.23 0.293433 +714.24 0.389558 +734.96 0.293433 +737.32 0.652636 +740.72 0.182131 +742.15 0.602044 +746.68 0.698169 +750.1 100 +750.84 0.344025 +765.45 0.895477 +768.25 0.551452 +783.84 0.465446 + +# SampleName = Phosphatidylcholine 20:2-22:6 +# InChI = InChI=1S/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,30-33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-29,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,32-30-,33-31-,38-36-,39-37- +# InChIKey = IFGVQRXZWAJKEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.60 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +842.18 100 + +# SampleName = Phosphatidylcholine alkyl 16:0-16:0 +# InChI = InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 +# InChIKey = WOTHHEHCEYHCFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.60 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +285.36 2.338767 +311.35 0.318923 +323.2 0.815025 +329.03 21.074213 +330.12 2.804495 +359.34 0.977017 +405.34 0.399919 +416.83 0.8049 +436.31 0.75934 +446.42 1.113698 +447.93 1.387061 +466.34 11.734332 +467.45 1.609801 +468.24 0.404981 +479.89 0.329047 +574.96 0.607472 +593.57 0.435355 +679.38 1.346563 +704.28 100 +709.67 0.293611 +718.37 1.508555 +749 0.49104 +754.79 0.8049 + +# SampleName = Phosphatidylcholine alkenyl 16:0-22:6 +# InChI = InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38+ +# InChIKey = QICWUUGBNFIZAZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.58 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.21 0.465526 +567.89 0.396326 +585.9 0.647962 +591.84 0.295672 +738.16 0.364872 +738.88 0.396326 +754.63 0.251636 +766.26 0.220181 +774.1 100 +774.78 0.591344 +789.16 0.327126 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-22:6 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30- +# InChIKey = JJMPYAHUHHQAJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +215.21 0.296775 +229.13 3.525868 +233.3 0.394224 +249.22 0.544826 +254.83 0.323352 +259.14 8.376152 +265.16 0.478384 +281.1 0.323352 +283.11 57.069454 +284.08 8.64635 +285.72 0.624557 +301.2 1.222537 +303.08 52.879164 +304.05 6.861269 +327.09 96.717753 +328.19 9.806875 +329.16 0.784018 +331.17 0.828313 +377.05 2.22803 +378.22 0.575833 +420.27 11.618533 +421.37 0.761871 +433.9 0.323352 +436.2 0.540397 +438.12 100 +439.21 13.275159 +444.15 1.847094 +444.88 0.571403 +462.19 26.479447 +463.38 4.770553 +491.03 0.416371 +552.96 0.398653 +688.67 0.956768 +689.75 0.323352 +716.23 0.438519 + +# SampleName = Phosphatidylcholine alkenyl 18:0-20:4 +# InChI = InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,38,41,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33-,41-38+ +# InChIKey = HCYYHDMAKLYNDP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 852.61 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +388.96 1.860203 +589.63 3.551297 +643.66 1.634724 +742.06 9.667418 +743.32 1.719278 +778.17 100 +778.86 2.621195 + +# SampleName = Phosphatidylcholine alkyl 16:0-22:5 +# InChI = InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,33,35,45H,6-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b16-14-,22-20-,25-24-,29-27-,35-33- +# InChIKey = JMQLAFWVISATAG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 852.61 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.96 1.249375 +423.96 0.674663 +542.68 1.774113 +778.26 100 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-22:4 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,42H,3-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30- +# InChIKey = LGZPAQOAFXJDTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +225.34 0.245589 +230.92 0.405007 +233.03 0.971585 +281.15 6.447791 +281.94 0.825093 +287.23 1.977638 +288.72 0.422241 +289.32 0.241281 +307.12 100 +308.15 17.163231 +309.24 6.641677 +309.95 0.282212 +312.9 0.247743 +329.4 0.271441 +331.07 84.67007 +332.16 10.155324 +377.18 0.874642 +420.2 4.972102 +421.28 1.036214 +438.04 25.108253 +439.01 3.675219 +442.05 0.555807 +444.17 3.365001 +444.93 0.323144 +460.11 1.036214 +462.14 21.478274 +463.17 2.537754 +467.32 0.161572 +470.31 0.247743 +486.96 0.221892 +488.17 1.451992 +489.16 0.715224 +633.17 0.325298 +671.22 0.221892 +707.56 0.21112 +734.07 0.137875 +751.93 0.443784 + +# SampleName = Phosphatidylcholine alkyl 18:0-16:0 +# InChI = InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 +# InChIKey = GTFLTTXDLGEBAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.63 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +331.2 3.650255 +359.18 10.967742 +360.23 3.718166 +408.94 0.747029 +642.37 1.358234 +732.24 100 +733.18 4.040747 +746.56 2.190153 +747.39 1.222411 +757.3 3.056027 +762.98 1.273345 + +# SampleName = Phosphatidylcholine alkyl 18:0-18:2 +# InChI = InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,43H,6-24,26,28-30,32,34-42H2,1-5H3/b27-25-,33-31- +# InChIKey = BXRBEIASHZFHSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.63 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.24 0.6628 +328.23 1.923962 +329.32 0.635184 +519.4 0.607567 +520.46 1.021817 +624.68 1.620179 +665.21 2.05284 +747.71 2.411857 +756.16 100 +757.11 11.212372 +771.53 1.178312 +772.38 0.681211 +773.14 0.635184 + +# SampleName = Phosphatidylcholine alkyl 16:0-22:6 +# InChI = InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33- +# InChIKey = QQQQNYAHSSIZBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 850.60 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +327.09 1.187667 +458.55 1.494416 +466.29 0.904515 +735.73 0.637093 +740.16 0.471921 +757.03 0.511247 +768.16 3.059619 +776.18 100 +790.39 1.478685 +791.24 0.69215 + +# SampleName = Phosphatidylcholine lyso 16:0 +# InChI = InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 +# InChIKey = NEGQHKSYEYVFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 554.54 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +255.18 0.07119 +391.11 0.0605 +480.1 100 +495.08 0.360201 + +# SampleName = Phosphatidylcholine lyso 16:1 +# InChI = InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- +# InChIKey = GMEZONVWGDDWOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.33 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +216.75 0.156062 +283.24 0.204082 +326.93 0.67527 +411.34 0.135054 +426.48 0.57623 +455.18 0.405162 +469.63 0.222089 +475.74 0.336134 +478.12 100 +491.72 0.270108 +493.55 0.273109 +509.4 0.153061 + +# SampleName = Phosphatidylcholine alkyl 18:0-20:4 +# InChI = InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33- +# InChIKey = VEJXVXTVFCQWMP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.62 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +305.28 1.473154 +648.58 1.647606 +730.91 2.733088 +772.33 2.403567 +780.13 100 +780.77 2.093429 +794.08 1.977127 +797.03 1.318085 + +# SampleName = Phosphatidylcholine alkyl 18:0-22:6 +# InChI = InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35- +# InChIKey = QBZALASVZLFAHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.63 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +354.77 12.823674 +436.91 12.70037 +501.81 4.377312 +557.22 9.494451 +581.29 9.494451 +764.55 22.626387 +766.21 4.254007 +783.21 17.632552 +784.38 5.67201 +795.9 3.082614 +804.16 100 +820.09 10.357583 + +# SampleName = Phosphatidylcholine lyso 17:1 +# InChI = InChI=1S/C25H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h16-17,24,27H,5-15,18-23H2,1-4H3/b17-16- +# InChIKey = WRNNGLADZYOSJO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 566.35 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +196.04 8.31928 +455.02 6.745363 +484.53 9.274874 +492.19 88.757729 +506.07 100 + +# SampleName = Phosphatidylcholine lyso 18:3 +# InChI = InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h11-12,14-15,17-18,25,28H,5-10,13,16,19-24H2,1-4H3/b12-11-,15-14-,18-17- +# InChIKey = JPMIFOSJPGRLCB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 576.33 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +433.79 1.389246 +434.92 0.874711 +477.62 1.080525 +478.24 1.234886 +493.43 1.376383 +494.15 1.878055 +502.09 100 +515.88 1.157705 +516.79 1.543607 + +# SampleName = Phosphatidylcholine lyso 18:2 +# InChI = InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- +# InChIKey = HQNGWMLDFPEZSR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 578.35 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +242.18 0.016549 +279.18 0.742653 +407.96 0.077782 +458.9 0.025652 +503.98 100 +504.68 0.232932 +519.04 0.473726 +522.62 0.023169 +528.1 0.323954 + +# SampleName = Phosphatidylcholine lyso 18:0 +# InChI = InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 +# InChIKey = IQGPMZRCLCCXAG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 582.38 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +223.85 0.058282 +283.29 0.073162 +419.3 0.124831 +508.01 100 +508.77 0.143431 +522.91 0.31869 +539.04 0.079776 + +# SampleName = Phosphatidylcholine lyso 18:1 +# InChI = InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- +# InChIKey = WZSWWJLIQCVBRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 580.36 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +195.03 0.063998 +281.13 0.575985 +375.29 0.092442 +431 0.139171 +435.31 0.045713 +506.12 100 +521.16 0.382974 + +# SampleName = Phosphatidylcholine lyso 20:3 +# InChI = InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h13-14,16-17,19-20,27,30H,5-12,15,18,21-26H2,1-4H3/b14-13-,17-16-,20-19- +# InChIKey = BLWVEPQPFFTFIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 604.36 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +305.33 0.130749 +319.98 0.29524 +442.93 0.423881 +521.41 0.244628 +530.06 100 +530.7 0.470276 +543.67 0.571501 +544.81 0.719121 +551.93 0.189797 + +# SampleName = Phosphatidylcholine lyso 20:4 +# InChI = InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- +# InChIKey = XHKVQFBZSMLFNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 602.35 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +303.14 0.66096 +425.92 0.087939 +457.22 0.05177 +528.01 100 +528.69 0.407072 +542.97 0.606353 +551.99 0.349628 + +# SampleName = Phosphatidylethanolamine 15:0-20:4 +# InChI = InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h13,15,18-19,21,23,27,29,38H,3-12,14,16-17,20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b15-13-,19-18-,23-21-,29-27- +# InChIKey = LXBLQTXTKDXBMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.49 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +240.99 16.304348 +259.2 10.869565 +303.06 100 +304.25 14.099379 +421.2 7.42236 +438.09 13.881988 +439.2 2.546584 +482.17 4.47205 + +# SampleName = Phosphatidylcholine lyso 22:6 +# InChI = InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- +# InChIKey = FTLVGMFFHDRYDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 626.35 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +241.91 0.130617 +283.38 0.03353 +327.16 0.437391 +377.22 0.02252 +378.22 0.093584 +484.9 0.05605 +546.37 0.057051 +551.95 100 +552.67 0.104594 + +# SampleName = Phosphatidylcholine lyso 22:0 +# InChI = InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3 +# InChIKey = NTLXEWYXJAAKIX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 638.44 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +433.85 4.136947 +534.35 2.258678 +564.18 100 +564.96 1.212553 +578.38 3.495007 + +# SampleName = Phosphatidylethanolamine 15:0-22:6 +# InChI = InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- +# InChIKey = WIJRNOBSWIZHST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.49 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.12 49.469274 +242.05 3.798883 +283.12 61.284916 +283.98 4.776536 +327.03 100 +328.27 7.932961 +419.96 1.899441 +433.94 3.100559 +437.99 54.022346 +439.08 4.413408 +730.23 1.368715 + +# SampleName = Phosphatidylethanolamine 16:0-16:1 +# InChI = InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,35H,3-23,25,27-34,38H2,1-2H3,(H,41,42)/b26-24- +# InChIKey = NJQOUKFMDSLWNH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 688.49 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.04 100 +253.95 2.022097 +255.04 39.076506 +256.13 3.356264 +280.95 0.88597 +282.17 0.740046 +389.06 2.209714 +424.09 0.91724 +450.16 3.272879 +451.33 1.209089 +452.14 14.112987 +453.17 1.302898 +598.89 1.782364 +601.46 0.91724 + +# SampleName = Phosphatidylethanolamine 16:0-20:1 +# InChI = InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- +# InChIKey = QRLWPEYQYHTNGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.87915000007888 +# MSLevel = MS2 +# IonizedPrecursorMass = 744.55 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.08 22.037351 +256.18 1.748727 +281.18 2.139219 +283.23 1.114884 +290.72 0.662139 +295.66 0.362196 +309.11 100 +310.24 12.382569 +315.23 0.98472 +415.91 0.520656 +434.03 0.831919 +445.1 0.362196 +452.17 8.126769 +488.19 0.294284 +506.19 2.110922 +653.58 0.764007 +670.39 0.481041 +680.65 9.168081 + +# SampleName = Phosphatidylethanolamine 16:0-22:6 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = MPWUZHVZZKSTPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 192.07104200006597 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.70 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.1 1.655313 +230.28 0.264828 +237.15 0.263533 +241.87 0.127019 +247 0.266369 +249.08 0.648166 +250.14 0.253668 +255.07 62.392404 +256.13 9.821261 +258.99 0.109014 +270.91 0.130718 +273.29 0.3292 +281.18 0.096867 +283.07 50.835549 +284.21 8.492744 +289.15 0.319643 +291.07 0.162781 +309.92 0.205141 +327.03 100 +328.17 11.873909 +392.15 0.171537 +433.95 2.539573 +452.13 38.605618 +453.16 4.878013 +505.08 0.117092 +506.03 2.112149 +523.96 4.77091 +525.09 0.466331 + +# SampleName = Phosphatidylethanolamine 16:0-20:4 +# InChI = InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = ARFPLDYYIYCLNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.071041999897716 +# MSLevel = MS2 +# IonizedPrecursorMass = 738.51 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +214.13 0.138584 +244.11 0.147274 +255.12 34.546072 +256.22 0.941547 +259.16 7.038413 +260.2 0.826015 +285.01 1.043632 +303.08 100 +304.2 4.594398 +322.28 0.090743 +434.2 0.899469 +452.07 22.476836 +453.1 1.406054 +482.01 1.163555 +500.01 1.487558 + +# SampleName = Phosphatidylethanolamine 16:0-18:2 +# InChI = InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- +# InChIKey = JXRDSKPCJNWQEG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -277.9289579999613 +# MSLevel = MS2 +# IonizedPrecursorMass = 714.23 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +214 0.037162 +253.18 0.04049 +255.17 27.016786 +259.1 0.080518 +260.87 0.449274 +279.06 100 +434.2 1.458198 +452.09 11.666417 +452.76 0.054172 +457.98 1.051633 +475.88 1.247058 +476.58 0.082552 + +# SampleName = Phosphatidylethanolamine 16:0-22:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- +# InChIKey = WRJMLLZQXDAGES-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.54 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.99 18.479184 +256.37 7.080147 +257.32 2.067403 +281.21 4.290569 +283.26 4.757859 +284.06 2.449731 +287.11 3.950722 +288.48 1.416029 +302.36 1.260266 +303.2 12.5177 +305.21 22.953837 +306.28 2.761257 +331.16 100 +332.2 32.101388 +433.9 3.016143 +452.01 6.428774 +478.1 4.31889 +478.94 5.055225 +480.25 1.345228 +499.74 3.072784 +502.33 1.331068 +528.2 1.43019 +690.41 1.500991 +691.84 1.175304 +692.69 0.778816 +733.81 0.778816 +769.5 2.138204 + +# SampleName = Phosphatidylethanolamine 16:1-18:2 +# InChI = InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,37H,3-19,21,23-24,29-36,40H2,1-2H3,(H,43,44)/b22-20-,27-25-,28-26- +# InChIKey = FRABUNWXDQTBFH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 712.49 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.15 29.658887 +254.2 4.775583 +279.08 100 +280.17 14.91921 +431.98 1.310592 +433.13 1.382406 +450.14 10.583483 +451.43 3.743268 +458.28 1.355476 +476.13 2.809695 + +# SampleName = Phosphatidylethanolamine 16:1-20:4 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- +# InChIKey = TUAWQIYXFSBSNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.06 41.566502 +254.14 2.206897 +259.19 14.719212 +259.86 4.128079 +277.01 2.492611 +278.98 1.517241 +301.15 0.522167 +303.1 100 +304.15 9.812808 +450.1 24.315271 +450.99 0.70936 +482.28 2.62069 +500.16 1.891626 +641.16 0.965517 +662.41 3.773399 + +# SampleName = Phosphatidylethanolamine 16:1-22:6 +# InChI = InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- +# InChIKey = ZJBSZOUPRJVSRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.49 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +226.99 0.394819 +229.2 3.968969 +249.08 0.353259 +253.07 66.890628 +254.11 5.430491 +259.07 0.671885 +277.08 1.336843 +279.2 4.349934 +281.13 0.498719 +283.14 69.86216 +284.16 5.90843 +301.02 3.34557 +303.2 0.997437 +309.39 1.149823 +327.06 100 +328.11 17.891529 +432.14 0.824271 +433.1 0.353259 +450.05 53.570686 +451.05 3.781949 +462.49 0.484865 +476.07 1.364549 +476.88 1.253723 +504.21 1.426889 +505.82 1.835561 +524.15 2.867632 +524.95 0.574912 +707.88 0.664958 +716.45 0.567985 + +# SampleName = Phosphatidylethanolamine 17:0-18:2 +# InChI = InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,27,29,38H,3-20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b23-21-,29-27- +# InChIKey = FGLSWIGNKJQROW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.52 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.69 0.529937 +261.04 0.491474 +269.11 37.322108 +270.02 3.444592 +270.68 0.166674 +279.06 100 +280.1 13.953588 +448.05 0.790632 +466.16 17.385358 +467.04 2.837728 +476.09 2.030001 +644.07 0.470106 +684.2 0.273516 + +# SampleName = Phosphatidylethanolamine 17:0-20:3 +# InChI = InChI=1S/C42H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,23,25,29,31,40H,3-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b20-19-,25-23-,31-29- +# InChIKey = VDLZAIRAJICUJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.54 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +269.23 30.032715 +269.9 1.395856 +303.02 2.529989 +305.15 100 +306.21 11.821156 +451.68 3.380589 +466.05 8.375136 +466.95 1.592148 +501.97 1.897492 +671.33 2.900763 + +# SampleName = Phosphatidylethanolamine 17:0-22:6 +# InChI = InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- +# InChIKey = WVGREBRFGJNLSB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.52 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +226.9 1.056338 +229.31 2.506214 +249 1.315244 +252.08 1.957332 +269.11 79.556752 +270.11 16.756421 +283.14 73.601906 +284.19 14.819801 +315.21 0.621375 +327.1 100 +328.01 12.1686 +345.05 0.611019 +448.3 2.910108 +457.72 0.486744 +463.15 1.128832 +465.96 60.263049 +467.16 13.059238 +505.94 3.106877 +507.11 1.128832 +523.91 3.210439 +712.89 1.149544 +714.86 1.750207 +717.59 1.159901 +718.43 1.222038 + +# SampleName = Phosphatidylethanolamine 17:1-18:2 +# InChI = InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,26-29,38H,3-20,22,24-25,30-37,41H2,1-2H3,(H,44,45)/b23-21-,28-26-,29-27- +# InChIKey = NXIAGSLBMLOYBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.51 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.08 4.181266 +267.23 34.244335 +268.04 1.238028 +276.96 2.219108 +279.08 100 +280.06 8.432609 +281.21 7.241299 +464.14 25.671572 + +# SampleName = Phosphatidylethanolamine 17:1-22:6 +# InChI = InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,30-33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-29,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,32-30-,33-31- +# InChIKey = PKKFLKWXJRZTFJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.51 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +249.06 2.042755 +252.86 3.847981 +267.14 83.325416 +268.28 9.809976 +283.05 43.634204 +327.12 100 +328.04 4.014252 +446.42 4.180523 +464.05 36.72209 +465.02 9.5962 +478.29 3.444181 +523.8 2.707838 +524.92 5.225653 +536.8 1.496437 +611.93 4.916865 +612.61 3.705463 +622.95 2.375297 +626.03 4.916865 +627.07 2.80285 +628.88 2.969121 +683.99 4.275534 +685.82 1.900238 +696.8 2.565321 + +# SampleName = Phosphatidylethanolamine 18:0-16:0 +# InChI = InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) +# InChIKey = JRTZGTYHEHCHTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 718.54 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +237.74 3.59175 +255.06 100 +256.38 1.280228 +283.13 63.477952 +284.39 6.4367 +408.97 3.449502 +434.58 3.200569 +452.06 3.449502 +480 16.145092 +525.75 1.849218 +553.15 2.027027 +554.59 7.147937 +615.35 8.14367 +620.17 6.543385 +635.3 30.86771 +636.49 10.170697 +643.37 7.361309 +658.37 4.445235 + +# SampleName = Phosphatidylethanolamine 18:0-18:0 +# InChI = InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46) +# InChIKey = LVNGJLRDBYCPGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.47078600005625 +# MSLevel = MS2 +# IonizedPrecursorMass = 746.59 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.25 100 +284.22 37.777778 +433.48 14.666667 +491.22 19.111111 +536.28 25.111111 +545.31 16.444444 +566.44 19.333333 +581.49 34 +663.95 88.444444 +681.93 16.444444 +686.45 11.555556 +710.11 15.111111 + +# SampleName = Phosphatidylcholine 18:1-18:2 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- +# InChIKey = HZHAEVXGLQPJBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.12 0.734832 +281.05 0.328005 +421.8 0.019978 +546.31 0.078823 +765.93 0.04032 +768.22 100 +782.91 0.518705 +783.66 0.0247 +792.3 0.075917 +804.82 0.064293 +823.71 0.073737 + +# SampleName = Phosphatidylethanolamine 18:0-18:3 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,39H,3-15,17,19-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b18-16-,24-22-,30-28- +# InChIKey = LXDJYUCSACQJRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790220000535555 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.13 1.214953 +255.03 11.238318 +256.08 1.915888 +259.07 0.817757 +277.12 100 +278.14 10.817757 +279.17 4.918224 +281.27 0.525701 +283.19 48.446262 +284.27 3.07243 +304.99 21.892523 +305.98 3.060748 +452.07 2.196262 +453.33 2.406542 +474.34 1.390187 +477.94 2.126168 +480.27 25.876168 +481.15 1.261682 +503.09 0.852804 +600.61 1.086449 +679.24 0.67757 +681.56 1.296729 + +# SampleName = Phosphatidylethanolamine 18:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = VUDFSDNQOHMQTE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 190.77091400004065 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.73 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +218.92 0.121152 +246.93 0.030308 +255.07 0.095667 +258.1 0.157066 +259.14 6.75525 +260.04 0.920518 +266.97 0.09351 +283.08 43.783032 +284.22 6.758583 +285.03 0.086531 +287.09 0.081709 +301.2 0.076416 +303.08 100 +304.21 12.366459 +406.13 0.064653 +439.05 0.239873 +462.13 1.092914 +462.93 0.348007 +463.63 0.176435 +480.08 24.807255 +481.11 3.922651 +482.26 0.251086 +483.22 0.18655 +500.07 1.753446 +501.23 0.545301 + +# SampleName = Phosphatidylethanolamine 18:0-20:1 +# InChI = InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,41H,3-29,31,33-40,44H2,1-2H3,(H,47,48)/b32-30- +# InChIKey = HCYMNYLUWGMUCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.820722000114074 +# MSLevel = MS2 +# IonizedPrecursorMass = 772.59 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.21 30.500953 +284.24 5.701308 +309.09 100 +310.19 16.772391 +311.11 0.216671 +462.21 0.743989 +480.17 10.898791 +481.19 1.401833 +488 1.239982 +488.9 0.717884 +506.28 0.981544 +507.08 0.300206 +625.53 0.472498 +683.86 0.174903 +690.81 0.146187 + +# SampleName = Phosphatidylethanolamine 18:0-22:6 +# InChI = InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = XYYHNDVKALDFHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.54 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.26 0.832571 +230.07 0.221216 +235.15 0.150792 +249.04 0.545611 +255.2 0.169509 +281.17 0.132074 +283.1 100 +284.2 8.220542 +306.75 0.14155 +308.99 0.113825 +326.99 69.588756 +328.08 7.383993 +419 0.14155 +420.05 0.263915 +462.11 2.710506 +463.31 0.719799 +480.09 40.342668 +481.21 4.373308 +505.93 0.538241 +507.26 0.697689 +523.88 3.080056 +524.82 0.355981 +747.34 0.302168 + +# SampleName = Phosphatidylethanolamine 18:1-18:2 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,29-27-,30-28- +# InChIKey = SDQYMWWODQDLBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.12 0.041733 +243.05 0.090019 +255.3 0.10209 +256.03 0.22315 +260.9 0.386633 +279.04 100 +280.15 5.188333 +281.07 39.278952 +282.02 0.58771 +303.06 0.335243 +303.93 0.123474 +305.08 0.123129 +403.6 0.061737 +453.2 0.125889 +458.09 0.836383 +459.22 0.041733 +460.11 1.185422 +461.09 0.0676 +475.49 0.157619 +476.14 1.835559 +478.01 13.594929 +479.11 0.999521 +631.83 0.139685 +680.1 0.185211 +702.29 0.101746 + +# SampleName = Phosphatidylethanolamine 18:0-22:4 +# InChI = InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- +# InChIKey = QDYAMUDPRJZWQB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 794.57 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.16 0.478333 +234.03 0.22926 +259.18 0.710424 +283.14 40.870624 +284.19 4.203108 +287.21 3.453058 +288.16 0.52928 +302.93 0.82647 +304.2 0.164162 +309.28 0.413235 +313.32 0.263225 +331.09 100 +332.17 13.285783 +350.62 0.198126 +413.07 0.166992 +462.28 0.314172 +463.43 0.356627 +466.82 0.164162 +480.08 15.745379 +481.15 1.256687 +506.73 0.367949 +509.65 0.370779 +510.28 0.181144 +511.06 0.277377 +527.8 0.551923 +528.82 0.166992 +630.09 0.308511 +652.52 0.164162 +707.19 0.251903 +710.76 0.22926 +712.1 0.492485 +719.07 0.554754 +722.72 0.209448 +730.8 4.180465 +744.25 0.483994 + +# SampleName = Phosphatidylethanolamine 18:1-19:0 +# InChI = InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,43H2,1-2H3,(H,46,47)/b30-28- +# InChIKey = VDFCHVPNRGGNPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.47078600005625 +# MSLevel = MS2 +# IonizedPrecursorMass = 758.59 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.32 100 +476.01 45.323741 + +# SampleName = Phosphatidylethanolamine 18:1-20:2 +# InChI = InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,29-32,41H,3-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b26-24-,31-29-,32-30- +# InChIKey = IJPGDTSEDOEETE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 768.55 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +280.62 8.966443 +281.25 30.187919 +282.23 2.268456 +283.3 2.751678 +303.15 1.395973 +307.16 100 +308.23 7.100671 +309.12 8.993289 +310.09 1.328859 +457.82 1.315436 +460.27 0.939597 +478.06 14.738255 +481.43 1.959732 +504.38 5.194631 +506.24 4.95302 +559.92 3.369128 +561.23 0.577181 +700.21 0.483221 +720.39 1.489933 +735.54 1.624161 + +# SampleName = Phosphatidylethanolamine 18:1-20:1 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- +# InChIKey = UVYKYAJJWJKGHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.2 45.973154 +282.35 9.66443 +309.16 100 +310.11 17.114094 +478.08 11.778523 +507.31 3.993289 +521.8 1.946309 +621.05 2.147651 +718.3 5.872483 +722.33 4.832215 +727.89 1.979866 + +# SampleName = Phosphatidylethanolamine 18:1-20:5 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = MQYQFMSHGWBKBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +223.21 0.56284 +240.23 0.837864 +253.13 0.511673 +255.06 2.654301 +256.1 4.3748 +257.06 28.768788 +258.33 4.138152 +259.17 2.737448 +279.17 7.022705 +281.05 85.653981 +282.12 6.485449 +283.33 1.196035 +301.05 100 +302.05 15.503678 +303.03 17.53118 +304.13 2.513591 +324.08 1.010553 +325.41 0.735529 +326.13 0.690758 +327.4 0.441318 +329.15 0.620403 +449.91 0.793092 +452.95 2.692677 +453.72 0.722737 +458.01 0.620403 +460.01 2.596738 +461.32 0.850656 +476.07 5.430125 +478.06 53.367445 +479 5.32779 +480.1 1.822833 +498.03 1.707707 +498.8 2.526383 +523.11 0.991366 +523.73 0.620403 +558.78 0.415734 +669.3 0.300608 +742.97 0.639591 + +# SampleName = Phosphatidylethanolamine 18:1-20:4 +# InChI = InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = QBVUKWXEFSHJOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 306.42097800000556 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.83 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.37 0.063137 +259.12 8.017412 +259.93 0.75669 +261.14 0.104404 +281.13 50.967114 +282.15 5.159144 +283.13 0.177049 +285.03 0.755739 +301.32 0.372164 +303.12 100 +304.12 17.151697 +327.21 0.069983 +328.16 0.097558 +329.13 0.083675 +460.11 1.954195 +461.24 0.524681 +478.11 28.574308 +479.06 4.928277 +481.89 0.682333 +500.09 1.999646 +500.95 0.292483 + +# SampleName = Phosphatidylethanolamine 18:2-22:6 +# InChI = InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = UWCJYOTVTHYMRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.51 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.04 4.305414 +230.08 0.305946 +249.02 2.443134 +270.97 0.447834 +279.08 83.762692 +280.12 9.852348 +281.38 0.940008 +283.16 60.036359 +284.21 6.180996 +301.19 0.6651 +303.09 11.39538 +304.25 1.423314 +309.32 1.126236 +327.06 100 +328.1 18.1794 +414.8 0.203964 +416.11 0.789252 +422.61 0.46557 +458.06 2.984082 +462.93 0.789252 +476.04 51.811289 +477.05 9.55527 +478.22 1.139538 +499.93 3.063894 +500.78 1.210482 +504.04 0.505476 +506.07 1.560768 +507.08 0.8868 +524.02 6.979116 +611.05 0.42123 +628.79 0.305946 +698.7 0.181794 +703.73 0.328116 +711.62 0.505476 +754.56 0.270474 + +# SampleName = Phosphatidylethanolamine 18:2-20:4 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- +# InChIKey = VTQZPEHDNCIYJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +252.66 0.44843 +259.14 4.508765 +260.15 0.486479 +279.13 39.342302 +280.17 5.253431 +284.9 0.309825 +301.01 0.701182 +303.1 100 +304.1 10.066585 +315.05 0.141324 +326.96 0.293518 +399.32 0.187525 +402.07 0.372333 +452.27 0.380486 +453.19 0.380486 +458.06 1.405082 +476.08 19.200978 +477.23 3.367305 +482.07 0.402229 +500.18 0.801739 +501.01 0.271776 +687.86 2.484033 +701.81 0.171219 + +# SampleName = Phosphatidylethanolamine 18:1-22:4 +# InChI = InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,31-34,43H,3-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = XBPHCFQOKKXKHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.55 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.08 68.261563 +282.23 5.468216 +283.43 14.809752 +284.18 6.128959 +287.09 4.693552 +301.29 4.944179 +305.38 5.513784 +312.94 3.941672 +327.17 6.015038 +328.12 3.303714 +330.04 4.329004 +331.19 100 +332.23 6.40237 +460.38 2.756892 +461.52 4.055594 +478.28 17.54386 +481.18 4.14673 +509.95 1.868307 +528.4 10.025063 +689.53 2.36956 +714.73 7.336523 +741.84 5.65049 +742.5 3.235361 +743.39 1.868307 + +# SampleName = Phosphatidylethanolamine 18:1-22:1 +# InChI = InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31-34,43H,3-30,35-42,46H2,1-2H3,(H,49,50)/b33-31-,34-32- +# InChIKey = URZHPEMDTOWQOA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.8293419999508842 +# MSLevel = MS2 +# IonizedPrecursorMass = 798.60 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.06 56.02384 +282.22 5.832269 +309.04 4.810558 +310.38 3.959132 +337.12 100 +338.58 18.135377 +365.14 4.512559 +478.29 6.17284 +517.38 4.640272 +534.15 6.726266 +599.9 2.171137 +630.35 7.407407 +634.52 4.55513 +641.52 3.618561 +715.17 18.348233 +737.17 2.639421 +754.12 9.706258 + +# SampleName = Phosphatidylethanolamine 19:0-20:3 +# InChI = InChI=1S/C44H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,25,27,31,33,42H,3-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b21-19-,27-25-,33-31- +# InChIKey = WHRINFUMSAOXIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 782.57 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +297.09 51.827676 +298.35 7.571802 +304.98 100 +306.28 17.003916 +325.13 3.557441 +476.34 7.767624 +494.22 29.928198 +502.07 4.308094 +577.6 2.251958 +606.12 4.732376 +695.06 3.198433 +696.34 2.088773 +699.54 2.9047 +709.61 3.916449 +714.63 3.622715 +723.78 1.697128 +725.72 4.928198 +749.91 3.198433 + +# SampleName = Phosphatidylcholine 18:0-20:4 +# InChI = InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- +# InChIKey = FALSXTSFRXGEBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 868.61 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.92 0.232648 +283.16 0.609317 +303.2 1.528832 +514.34 0.190181 +527.82 0.127403 +794.07 100 +794.76 0.565003 +807.72 0.190181 +809.26 1.039532 + +# SampleName = Phosphatidylcholine alkyl 18:0-18:1 +# InChI = InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- +# InChIKey = NQZXFMSISYRTSE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 832.64 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +418.51 2.955013 +419.12 1.514261 +474.06 1.528962 +494.52 2.014113 +687.09 2.587474 +696.65 1.484857 +745.14 0.837989 +750.31 2.822699 +751.29 1.999412 +758.34 100 +772.48 2.646281 +796.2 1.014408 +797.24 2.469862 +814.03 1.426051 + +# SampleName = Phosphatidylethanolamine 18:3-18:2 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,27-30,39H,3-14,16,18-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b17-15-,23-21-,24-22-,29-27-,30-28- +# InChIKey = HIQJFUWUAGQURV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.3 1.054885 +277.16 53.15701 +278.22 6.145849 +279.15 100 +280.12 15.991439 +284.14 2.155634 +327.28 1.314784 +329.07 1.544106 +388.98 2.339092 +424.42 3.3634 +458.07 1.987464 +474.02 12.964379 +475.28 6.589207 +526.74 1.100749 +544.81 3.684452 +678.07 1.635835 + +# SampleName = Phosphatidylethanolamine 19:0-18:2 +# InChI = InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,40H,3-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b25-23-,31-29- +# InChIKey = GTOGJRHPAQPWSR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.55 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +260.84 0.605224 +279.02 100 +280 13.490125 +281.28 1.024634 +293.14 0.514971 +297.17 40.088129 +298.25 1.82629 +399.63 0.36632 +457.99 2.627946 +476.02 0.392865 +477.22 0.302612 +494.05 10.533022 +495.26 3.036738 +509.87 0.737949 +703.69 0.483117 + +# SampleName = Phosphatidylethanolamine 19:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = PITVJCPCBXGCHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.55 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +248.89 0.960914 +255.04 0.986885 +280.31 1.324503 +283.11 39.007921 +284.06 1.272562 +297.08 74.717569 +298.15 10.388261 +327.07 100 +328.33 6.661473 +357.35 0.908973 +358.3 0.766134 +383.93 1.207635 +388.09 2.519153 +420.01 1.61018 +463.08 1.480327 +476.51 4.038437 +489.95 0.844046 +494.12 38.618361 +495.15 11.712765 +525.02 1.272562 +727.9 1.350474 +729.25 3.726789 +729.99 1.597195 +743.2 3.869627 +744.09 3.687833 +747.59 0.688222 +804.99 0.908973 + +# SampleName = Phosphatidylethanolamine 20:0-20:5 +# InChI = InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h8,10,14,16,20,22,26,28,32,34,43H,3-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b10-8-,16-14-,22-20-,28-26-,34-32- +# InChIKey = VNLXORDQXXPODA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.55 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.88 1.61696 +257.21 27.739849 +277.08 5.892921 +283.11 3.52138 +301.09 56.018685 +302.13 18.36148 +311.18 100 +312.14 6.719368 +327.33 5.210205 +480.22 10.671937 +481.3 2.227812 +492.87 2.443406 +508.13 16.600791 +513.24 1.61696 +692.58 5.892921 +694.47 7.653611 +718.18 9.019044 +731.9 3.988502 + +# SampleName = Phosphatidylethanolamine 20:0-18:2 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- +# InChIKey = VWYTUCQACXRPSI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.9 0.159596 +261.35 0.092605 +279.06 100 +280.08 7.77294 +293.63 0.208855 +307.25 0.530018 +311.17 45.888913 +312.23 4.910055 +399.22 0.342837 +414.71 0.551692 +447.06 0.264024 +458.11 1.105353 +475.9 0.8433 +477.51 0.137923 +488.03 0.092605 +490.14 1.32603 +491.11 1.018659 +495.65 0.226588 +508.15 17.348728 +509.13 2.039288 +564.61 0.092605 + +# SampleName = Phosphatidylethanolamine 19:0-20:4 +# InChI = InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,42H,3-12,14,16-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b15-13-,21-19-,27-25-,33-31- +# InChIKey = GGEYNVXDNWJXIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.55 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.1 7.632646 +260.23 0.853786 +267.52 0.205732 +270.35 0.174872 +285.23 0.757093 +297.11 55.806777 +298.24 6.937272 +303.02 100 +304.13 12.510544 +476.18 0.985455 +482.41 0.936079 +494.07 28.785977 +495.06 3.781348 +500.16 1.610879 +500.95 0.139898 +632.25 0.298311 +674.45 0.117267 +681.28 0.094637 +698.54 0.423807 +699.33 0.148127 +705.86 0.386776 +722.73 0.22219 +730.17 0.81264 +734.52 0.232477 +736.17 0.170757 + +# SampleName = Phosphatidylethanolamine 20:1-22:6 +# InChI = InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,35-33-,36-34- +# InChIKey = BOUBNNHFOXUIOH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.55 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.29 0.810866 +283.19 18.953983 +284.22 0.689236 +309.19 64.76789 +310.23 6.162579 +327.11 56.821407 +328.12 4.966552 +488.2 2.83803 +506.06 41.668356 +507.25 5.301034 +508.23 1.337928 +523.81 1.723089 +696.79 1.723089 +742.18 100 + +# SampleName = Phosphatidylethanolamine 20:0-20:4 +# InChI = InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,43H,3-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b16-14-,22-20-,28-26-,34-32- +# InChIKey = NWMRMMRJNCGRTC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139998118728 +# MSLevel = MS2 +# IonizedPrecursorMass = 794.57 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.17 0.095643 +259.11 10.19323 +260.22 0.787836 +282.88 0.123201 +285.13 0.635456 +286.12 0.068085 +291.3 0.105369 +301.22 0.449034 +303.06 100 +304.11 10.186746 +311.14 59.633964 +312.21 7.803787 +331.08 0.069706 +381.05 0.18318 +438.99 0.105369 +441.19 0.142653 +448.18 0.444171 +481.99 0.452276 +489.64 0.497666 +490.27 1.708598 +491.2 0.439307 +500.12 0.872131 +508.03 31.424264 +509.03 4.597328 +563.58 0.212359 +696.4 0.077811 +710.67 0.207496 +730.68 2.152769 + +# SampleName = Phosphatidylethanolamine 20:0-22:6 +# InChI = InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34- +# InChIKey = WIFLVHIKWGINAQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 818.57 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.13 49.157028 +284.13 15.085277 +311.17 100 +312.18 14.889237 +327.08 89.668692 +328.07 12.30151 +490.16 1.950598 +506.1 4.156048 +507.58 5.822388 +508.24 72.417173 +509.16 5.34209 +523.98 1.66634 +613.02 0.842972 +680.73 0.803764 +733.98 1.166438 +743.5 5.44011 +744.21 8.664968 + +# SampleName = Phosphatidylethanolamine 20:3-20:4 +# InChI = InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,19-22,25-28,31-34,43H,3-13,15,17-18,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32- +# InChIKey = KOORSVXMLRAPQP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.52 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.3 3.873332 +260.6 2.669458 +279.27 7.354096 +281.03 9.133735 +300.96 1.465585 +303.11 100 +303.99 17.194452 +305.11 50.824392 +325.19 3.61162 +326.55 4.475268 +329.41 2.276891 +422.83 3.794818 +423.78 4.344412 +478.26 4.867836 +484.19 2.852656 +502.01 16.985082 +502.75 5.65297 +504.14 4.763151 +505.1 52.551688 +506.1 30.044491 +507.37 1.334729 +658.87 1.517927 +680.56 10.546977 +685.45 1.622612 +701.52 4.684638 +705.83 1.177702 +714.28 52.970427 +729.28 1.622612 + +# SampleName = Phosphatidylethanolamine 20:4-22:6 +# InChI = InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = QYRBWBWQALDZGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.51 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +249.24 1.786752 +259.12 8.439861 +259.95 2.208019 +267.23 1.626961 +268.99 1.06043 +283.13 9.907031 +283.86 0.813481 +286.25 1.176641 +303.09 100 +304.04 3.195816 +327.15 25.639163 +449.89 1.220221 +482.17 1.074956 +500.23 9.572923 +500.96 3.849506 +524.27 14.482859 +525.15 2.469494 +562.68 1.06043 +723.01 2.251598 + +# SampleName = Phosphatidylethanolamine 22:0-18:2 +# InChI = InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,32,34,43H,3-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b28-26-,34-32- +# InChIKey = JTIHPLOLGGYHEZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.8293419999508842 +# MSLevel = MS2 +# IonizedPrecursorMass = 798.60 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.14 100 +280.17 20.661962 +308.16 0.644926 +339.2 57.179362 +340.28 23.667559 +368.43 1.37503 +450.54 1.350694 +458.36 0.705768 +475.74 2.616208 +476.49 2.153809 +518.2 1.83743 +536.14 15.685082 +537.12 6.120711 +697.71 1.971283 +715.93 1.873935 +752.62 2.044293 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:5 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,30,32,35,38,42H,3-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = IRRKKHCAJLHSJE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +217.1 0.093745 +231.01 1.261812 +238.02 0.157492 +239.32 0.781836 +251.01 0.116244 +257.2 0.157492 +259.2 0.485601 +282.19 0.136868 +283.1 0.839958 +284.03 0.116244 +285.16 11.553172 +286.1 1.636793 +293.42 0.125619 +301.15 1.094945 +303.05 2.083021 +304.09 0.200615 +311.19 0.588721 +326.98 0.883081 +327.84 0.200615 +329.08 100 +330.07 16.266687 +331.24 0.136868 +349.46 0.339358 +375.17 0.412479 +418 7.20339 +419.54 1.021824 +421.28 0.125619 +436.11 39.944878 +437.09 3.650442 +438.05 1.445553 +444.21 0.136868 +445.48 0.30936 +462.22 0.598095 +530.69 0.136868 +636.23 0.594345 +674.44 0.361857 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = RKVZUTPSIGLURV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.09 0.455044 +234.24 0.89364 +239.03 1.430921 +287.29 3.262061 +288.34 0.833333 +303.33 3.267544 +328.9 0.564693 +331.18 100 +332.14 21.014254 +332.79 0.652412 +375.1 1.376096 +418.22 5.093202 +419.4 3.157895 +436.09 34.851974 +437.03 3.020833 +464.41 2.324561 +573.6 0.449561 +658.86 0.449561 +718.63 2.110746 + +# SampleName = Phosphatidylethanolamine alkenyl 20:1-18:2 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- +# InChIKey = GPGJCRAIGHOCDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.2 100 +280.28 9.37014 +307.09 1.088647 +390.79 3.09098 +432.22 1.399689 +445.28 3.713064 +473.98 2.468896 +492.21 10.92535 +635.59 0.972006 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = QBAQUPWJTLVJBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999868844 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.09 0.497426 +279.19 100 +280.15 10.214587 +446.14 0.56105 +447.23 2.007057 +460.6 0.497426 +464.14 18.184973 +465.27 0.601539 +488.78 0.56105 +520.92 0.751923 +669.15 0.827116 +694.42 2.319394 + +# SampleName = Phosphatidylethanolamine alkenyl 20:1-18:2 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- +# InChIKey = GPGJCRAIGHOCDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.2 100 +280.28 9.37014 +307.09 1.088647 +390.79 3.09098 +432.22 1.399689 +445.28 3.713064 +473.98 2.468896 +492.21 10.92535 +635.59 0.972006 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = GZMXKUALKXYCMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.57 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +287.05 2.185175 +288.22 2.919846 +331.08 100 +332.13 25.346143 +446.2 6.404822 +464.18 38.457191 +465.2 3.607422 +468.19 0.499199 +585.46 0.923048 +696.3 0.499199 +697.35 1.6483 +704.32 0.819441 +717.94 0.65932 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:5 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = UZKXXUJVNWVEAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.06 26.674138 +282.63 1.456991 +301.14 100 +302 27.626786 +303.14 10.675259 +462.09 5.519753 +464.13 61.52984 +465.03 11.908098 +481.68 1.849257 +671.5 1.793219 +716.44 3.978706 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:6 +# InChI = InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = FIJFPUAJUDAZEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.54 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.07 0.721129 +230.12 0.243124 +249.3 0.187494 +265.3 0.249305 +267.38 0.729371 +278.98 0.597507 +281.01 3.455238 +283.05 58.230143 +284.17 3.867312 +309.1 0.646956 +327.04 100 +328.16 7.683115 +390.05 0.201916 +403.17 1.33924 +418.97 0.265788 +420.76 0.144226 +446.21 20.156588 +447.33 1.977954 +464.16 95.873081 +465.28 7.236015 +493.33 0.317297 +511.39 0.694344 +585.11 0.27815 +617.72 0.1092 +691.43 0.482126 +716.06 0.366746 +742.45 0.22252 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-20:4 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ +# InChIKey = YJPYELPDWSEQHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.04 10.60387 +260.24 0.81939 +263.3 0.970874 +285.12 1.85912 +303.06 100 +304.2 8.359154 +328.07 1.322041 +444.3 0.812504 +444.98 1.900434 +462.18 43.861461 +463.2 10.424843 +463.89 0.791847 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:5 +# InChI = InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = HHQFKPJXVYWLLJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.2 0.360474 +231.03 0.866854 +283.01 5.470046 +284.54 2.963895 +285.24 8.285175 +286.07 1.201579 +288.22 0.397666 +311.21 1.885335 +327.05 8.694284 +329.01 100 +330.18 16.787778 +331.27 0.160211 +392.76 0.291812 +405.03 0.177376 +406.31 0.274647 +446.19 3.825027 +447.04 0.306117 +448.11 1.690794 +462.08 0.234594 +464.17 40.896607 +465.12 6.671626 +466.24 10.450878 +467.27 3.3587 +507.99 0.097271 +545.96 0.331865 +611.95 0.28609 +612.77 0.483493 +674.91 0.200263 +701.62 0.520684 +702.27 16.0325 +715.5 0.268925 +732.11 0.457744 +759.57 0.615094 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:4 +# InChI = InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = LLGDMLIODPBDGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.05 1.050126 +233.94 0.756091 +265.2 2.016242 +269.29 1.218146 +281.13 0.742089 +287.19 6.510781 +288.54 1.456175 +331.24 100 +332.31 18.468216 +333.42 0.924111 +444.12 4.91459 +452.7 0.672081 +461.32 1.694203 +462.29 28.689443 +463.28 2.646318 +509.94 1.778213 +693.31 1.456175 +694.94 0.756091 +702.1 20.75049 +712.69 2.00224 +716.35 8.064968 +717.58 1.848222 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:5 +# InChI = InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,31-34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = BGXUVAFAQIKOQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.54 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +251.21 0.559552 +255.01 7.484013 +256.06 0.39968 +256.93 0.849321 +265.32 1.928457 +278.84 1.029177 +281.2 3.88689 +283.28 1.139089 +285.17 11.500799 +307.14 39.878098 +308.18 15.267786 +308.99 1.488809 +327.21 0.679456 +328.04 1.249001 +329.04 100 +330.24 8.982814 +390.99 7.833733 +444 6.544764 +461.13 1.129097 +462.24 31.42486 +463.4 3.097522 +464.66 0.909273 +465.29 2.308153 +466.23 2.817746 +482.98 4.066747 +483.94 1.249001 +495.01 1.698641 +516.61 0.39968 +518.28 2.428058 +619.65 1.219025 +700.09 1.069145 +712.66 0.849321 +714.69 1.758593 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:6 +# InChI = InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = MEWSEYMCACAAEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 772.53 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.29 0.426465 +229.06 1.577921 +249.12 2.583161 +250.09 0.962593 +266.15 0.609236 +279.26 0.621421 +281.05 1.870355 +283.07 53.545754 +284.11 6.122822 +309.19 0.804192 +327.08 100 +328.11 15.742659 +402.21 0.213233 +431.06 0.347265 +444.25 12.617278 +445.3 5.470939 +462.16 86.822225 +463.2 18.130864 +595.48 0.463019 + +# SampleName = Phosphatidylethanolamine alkenyl 18:2-22:6 +# InChI = InChI=1S/C45H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,27-25-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = CQUWHUPPHYSSCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.014337999957206 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.51 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.01 3.175334 +259.02 5.246203 +279.34 4.739991 +283.17 68.430741 +293.12 4.832029 +301.48 3.359411 +303.05 15.416475 +303.96 3.175334 +327.11 82.236539 +328.31 15.600552 +391.22 3.45145 +440.01 3.681546 +441.99 21.030833 +460.1 100 +461.36 25.126553 +484.28 13.437644 +488.98 5.200184 +532.06 5.246203 +709.93 8.23746 + +# SampleName = Phosphatidylethanolamine alkenyl 20:0-20:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,37,40,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32-,40-37+ +# InChIKey = PZJZEOZHLWBYFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.58 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.16 9.988089 +260.07 0.833759 +303.1 100 +304.1 6.014974 +465.5 1.157053 +474.2 9.741365 +492.23 44.044581 +493.34 6.763655 +540.32 1.795134 +587.07 1.641994 +636.08 0.689127 +648.35 1.480347 +652.91 0.918836 +695.59 0.493449 +713.99 0.45091 +718.45 0.45091 + +# SampleName = Phosphatidylethanolamine alkenyl 20:0-22:6 +# InChI = InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ +# InChIKey = GWWKPJFGKBNJDJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.57 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.2 1.027104 +283.14 55.884451 +284.16 4.25107 +295.21 2.097004 +308.64 1.718973 +327.1 88.887304 +327.98 12.132668 +447.31 0.699001 +474.41 9.272468 +475.43 7.453638 +492.13 100 +493.13 12.56776 +506.19 0.734665 +638.3 2.417974 +659.48 0.456491 +661.61 0.378031 +704.68 0.299572 +719.76 0.834522 +720.38 1.590585 +745.22 0.342368 +766.28 0.699001 + +# SampleName = Phosphatidylserine 18:0-22:6 +# InChI = InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = LYYHRRPTEXPVOR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.53 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.14 0.878617 +283.09 40.949998 +284.15 1.695184 +298.99 0.164306 +309.05 0.527667 +327.08 4.124039 +328.04 0.594183 +419.05 100 +420.08 3.702104 +437.09 18.899694 +462.96 23.396524 +480.93 0.997255 +487.06 0.2065 +523.92 2.06748 +553.27 1.518468 +579.34 1.080649 +581.04 0.637866 +672.97 0.47902 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-20:4 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- +# InChIKey = MAYZJBKZHVGHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.92 6.834663 +279.18 2.95504 +303.06 100 +304.11 6.018854 +419.73 3.807107 +420.4 1.740392 +436.99 1.142132 +438.24 37.073967 +439.31 6.30892 +440.08 2.012328 +493.81 1.124003 +542.06 3.571429 +637.69 2.393038 +683.73 4.550399 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-18:2 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- +# InChIKey = RFXWTAVLHHOPPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +243.24 1.497161 +274.68 0.705558 +279.18 100 +280.25 3.803132 +380.86 0.894855 +405.07 0.998107 +436.9 0.912063 +447.91 1.187403 +449.12 0.705558 +466.17 22.30253 +467.03 3.372913 +623.58 2.994321 +641.78 1.325073 +671.68 1.979005 +692.73 1.101359 +697.53 1.101359 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-18:2 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- +# InChIKey = RFXWTAVLHHOPPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +243.24 1.497161 +274.68 0.705558 +279.18 100 +280.25 3.803132 +380.86 0.894855 +405.07 0.998107 +436.9 0.912063 +447.91 1.187403 +449.12 0.705558 +466.17 22.30253 +467.03 3.372913 +623.58 2.994321 +641.78 1.325073 +671.68 1.979005 +692.73 1.101359 +697.53 1.101359 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-18:2 +# InChI = InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- +# InChIKey = LJTFYNCGYVJVFV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.59 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.14 100 +280.09 11.003106 +309.2 0.563672 +311.51 0.322098 +328.03 0.258829 +336.24 0.322098 +396.98 1.363166 +433.23 1.627746 +476.52 2.438744 +477.4 1.794547 +494.26 28.488439 +495.31 4.756701 +671.43 0.954791 +674.2 1.006557 +674.86 0.32785 +712.49 0.615438 +723.97 1.11584 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-18:2 +# InChI = InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- +# InChIKey = LJTFYNCGYVJVFV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.59 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.14 100 +280.09 11.003106 +309.2 0.563672 +311.51 0.322098 +328.03 0.258829 +336.24 0.322098 +396.98 1.363166 +433.23 1.627746 +476.52 2.438744 +477.4 1.794547 +494.26 28.488439 +495.31 4.756701 +671.43 0.954791 +674.2 1.006557 +674.86 0.32785 +712.49 0.615438 +723.97 1.11584 + +# SampleName = Phosphatidylethanolamine lyso 16:0 +# InChI = InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) +# InChIKey = CKPBBEOJHAPPBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.28 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +140 0.138124 +152.92 0.061426 +195.92 2.803202 +213.94 1.601491 +255.09 100 +391.06 0.211428 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-22:6 +# InChI = InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34- +# InChIKey = CQIPPLYYEQYRAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.59 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +273.36 3.857321 +283.12 24.844463 +284.05 3.857321 +327.09 100 +327.95 6.221485 +328.97 30.982995 +329.98 2.695977 +476.51 9.66404 +492.56 4.313563 +494.28 92.202406 +495.13 11.032766 +567.54 7.00954 +640.41 18.042306 +699.48 4.728328 +723.53 12.650353 +730.41 23.102447 + +# SampleName = Phosphatidylethanolamine lyso 18:0 +# InChI = InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) +# InChIKey = KIHAGWUUUHJRMS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.4364939999845774 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.31 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +139.84 0.117888 +153.14 0.020538 +195.87 1.535011 +214.02 1.189151 +217.07 0.029986 +265.24 0.109262 +283.13 100 +284.24 0.311356 +298.84 0.027521 +398.58 0.024235 +418.96 0.607925 + +# SampleName = Phosphatidylethanolamine lyso 17:0 +# InChI = InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27) +# InChIKey = SZAICHDWEOHRLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 466.29 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +171.02 0.573944 +195.88 3.293213 +213.79 2.212192 +269.1 100 +270.08 1.354062 +270.69 0.958431 +404.93 0.73554 +423.14 0.462499 +445.79 0.54051 + +# SampleName = Phosphatidylethanolamine lyso 20:1 +# InChI = InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- +# InChIKey = URXPORXPKXWHEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.786429999967368 +# MSLevel = MS2 +# IonizedPrecursorMass = 506.33 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +214.09 2.842783 +282.78 0.502591 +309.11 100 +310.13 10.036124 +423.8 0.486886 +424.89 2.324486 +432.73 0.636092 +443.64 0.706769 +445.62 0.573268 +447.14 0.400503 + +# SampleName = Phosphatidylethanolamine lyso 18:1 +# InChI = InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- +# InChIKey = FEVAUEZKXSRQPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 478.29 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +195.92 1.3162 +213.91 1.241345 +281.13 100 +282.16 3.711559 +284.95 0.98559 +303.11 2.463976 +320.73 0.486557 +373.78 0.41794 +392.57 0.792215 +417.73 0.617553 +418.74 0.511509 +419.35 1.235107 +426.72 0.960639 + +# SampleName = Phosphatidylethanolamine lyso 18:2 +# InChI = InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h11-12,14-15,22,25H,2-10,13,16-21,24H2,1H3,(H,27,28)/b12-11-,15-14- +# InChIKey = DTTGTTCKWRAIFM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.736622000009902 +# MSLevel = MS2 +# IonizedPrecursorMass = 476.28 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +152.71 0.03439 +196.11 0.175476 +204.06 0.044089 +213.96 1.204522 +261.32 0.044971 +279.05 100 +279.82 0.381814 +334.86 0.100524 +402.88 0.134032 + +# SampleName = Phosphatidylethanolamine lyso 22:6 +# InChI = InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- +# InChIKey = TWBVHOYVCUOMJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 524.28 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011100111111111110010000000000000000000000000000 +152.91 0.191774 +161.13 0.077345 +163.05 0.141976 +177 0.520226 +189.25 0.091119 +190.97 2.839524 +191.94 0.082643 +193.05 0.100655 +196.15 0.305143 +200.85 0.149393 +203.23 0.270179 +213.94 5.336823 +229 3.135132 +230.25 0.243691 +231 0.052976 +249.05 0.655845 +251.28 0.109131 +255.24 0.073107 +267.06 0.059333 +283.06 44.043356 +284.18 0.64525 +309.05 1.141107 +327.03 100 +327.93 1.880655 +346.71 0.085821 +381.37 0.073107 +382.15 0.264881 +443.06 0.113369 +465.98 0.131381 +480.27 0.324214 +482.36 0.06569 +503.65 0.126083 +505.12 0.125024 +506.01 0.06569 + +# SampleName = Phosphatidylethanolamine lyso 20:4 +# InChI = InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- +# InChIKey = SOFGMCJQWLTKCE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.736622000009902 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.28 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +163 0.044604 +195.88 0.157426 +205.1 1.288266 +213.92 3.547323 +224.96 0.098391 +229.84 0.029517 +249.03 0.04198 +258.95 5.434462 +285.24 0.099047 +301.43 0.1712 +303 100 +304.03 0.608712 +357.15 0.1325 +358.79 0.482116 +396.23 0.04854 +401.63 0.043948 + +# SampleName = Phosphatidylethanolamine lyso 20:0 +# InChI = InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30) +# InChIKey = QEQAJJJSRGAOOG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.8636340000407472 +# MSLevel = MS2 +# IonizedPrecursorMass = 508.34 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +195.82 0.851919 +214 1.177371 +311.15 100 +312.24 9.744424 +416.67 0.957213 +426.67 0.469034 + +# SampleName = Phosphatidylethanolamine lyso 20:5 +# InChI = InChI=1S/C25H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h4-5,7-8,10-11,13-14,16-17,24,27H,2-3,6,9,12,15,18-23,26H2,1H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16- +# InChIKey = UNILCTDPRMGSDM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.6133140000297317 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.26 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010100101101100100011101011111000101110000011100111111111110010000000000000000000000000000 +163.17 0.517512 +202.94 3.105073 +203.55 0.674614 +213.9 6.293319 +222.94 2.143979 +257.12 25.117826 +283.04 0.693097 +301.12 100 +302.09 5.027262 +318.92 1.50633 +333.59 0.563719 +356.91 2.051566 +370.79 0.619166 +409.34 0.988818 +415.78 2.36577 +416.85 2.772387 +437.58 0.924129 +438.36 0.720821 + +# SampleName = Phosphatidylglyceride 16:0-18:1 +# InChI = InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37-38,41-42H,3-25,27,29-36H2,1-2H3,(H,45,46)/b28-26- +# InChIKey = JITAGSMRIUAUGR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407059999390185 +# MSLevel = MS2 +# IonizedPrecursorMass = 747.52 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +226.93 0.299692 +228.9 0.143096 +230.29 0.126897 +248.97 0.413089 +255.03 37.977213 +256.06 7.478806 +281.07 100 +282.12 10.00324 +283.06 16.682866 +284.05 7.252011 +284.76 0.080998 +303 0.37799 +327.06 34.831794 +328.04 13.275555 +329.02 0.566985 +376.08 0.159296 +391.02 13.804741 +391.97 3.329013 +417.1 3.501809 +418.15 7.891895 +419.22 1.887251 +420.11 0.159296 +436.12 28.540958 +437.23 9.544252 +438.17 1.746855 +465.07 9.781846 +465.97 1.247368 +483.15 10.00864 +484 0.548086 +491.05 2.235542 +506.19 0.234894 +507.37 0.218694 +509 0.175495 +510.06 0.615584 +672.91 0.38609 +687.19 0.556186 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 16:0 +# InChI = InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ +# InChIKey = LULXDGNUFGVYDS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.3487580000155504 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.28 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +139.81 4.618117 +147.99 2.042629 +152.77 2.109236 +186.81 1.487567 +195.94 100 +196.96 4.01865 +239.18 20.137655 +359.02 1.865009 +375.16 58.192718 +376.22 4.063055 +416.76 5.484014 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:0 +# InChI = InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ +# InChIKey = RGAPGIRIYHJSJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.6488859999840315 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.31 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +195.94 100 +196.82 4.215457 +259.91 2.903981 +267.31 31.615925 +282.77 2.06089 +375.12 3.138173 +382.02 8.149883 +403.06 67.213115 +404.23 9.180328 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:0 +# InChI = InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ +# InChIKey = RGAPGIRIYHJSJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.6488859999840315 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.31 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +195.94 100 +196.82 4.215457 +259.91 2.903981 +267.31 31.615925 +282.77 2.06089 +375.12 3.138173 +382.02 8.149883 +403.06 67.213115 +404.23 9.180328 + +# SampleName = Phosphatidylglyceride 18:0-18:2 +# InChI = InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- +# InChIKey = AOWDUWHTDPWHIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 773.53 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +279.23 100 +280.11 19.871687 +281.5 1.6208 +283.16 62.95796 +284.15 11.497552 +308.1 3.427317 +329.06 3.410434 +415.08 4.794867 +419.09 22.995104 +470.16 2.6338 +487.96 2.566267 +491.78 1.806517 +493.4 6.314368 +494.07 0.945467 +511.25 20.260003 +512.2 2.566267 +671.95 3.427317 +699.19 1.232484 + +# SampleName = Phosphatidylglyceride 16:0-20:2 +# InChI = InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- +# InChIKey = BWROGLIMDHGHPP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 773.53 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +226.93 0.98106 +255.11 54.598719 +256.15 7.644093 +283.41 1.103693 +285.16 2.575283 +307.13 100 +308.22 14.770405 +326.97 7.357951 +329.16 14.593269 +391.03 11.050552 +392.19 0.790298 +403 0.708543 +443.11 0.640414 +444.03 1.021938 +446.23 2.370895 +462.4 9.769723 +463.25 4.25126 +464.08 1.880365 +465.11 7.698597 +466.11 1.485216 +483.16 7.071808 +517.82 1.662352 +535.16 1.539719 +628.8 2.193759 +685.31 0.953808 +711.11 0.640414 +713.99 0.872053 +715.35 0.790298 +729.88 1.321706 + +# SampleName = Phosphatidylglyceride 18:1-18:1 +# InChI = InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39-40,43-44H,3-26,31-38H2,1-2H3,(H,47,48)/b29-27-,30-28- +# InChIKey = VCGWKVSKEWOYEM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 773.53 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +266.73 1.398544 +279.42 1.521224 +281.03 100 +282.1 12.963114 +309.24 0.498896 +325.19 0.597039 +327.33 1.979226 +343.95 1.079578 +400.66 0.507075 +402.82 1.357651 +416.54 0.507075 +417.96 1.611188 +418.81 1.455795 +464.18 0.834219 +491.07 2.13462 +491.84 1.014149 +492.7 1.120471 +509.17 5.790464 +510.36 3.107876 +594.33 0.278073 +611.86 0.89147 +624.59 1.799297 +626.22 4.800851 +669.64 1.194079 +683.94 1.774761 +684.8 1.063221 +709.23 0.621575 + +# SampleName = Phosphatidylglyceride 18:1-20:4 +# InChI = InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = ITIOHRDVKOPUBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 795.52 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +279.76 6.776181 +281.19 56.262834 +282.26 2.156057 +303.2 100 +439.06 3.439425 +440.64 5.903491 +513.01 6.262834 +531.79 3.901437 +690.42 12.936345 +712.25 22.227926 +730.74 72.073922 +737.28 3.080082 +763.35 3.901437 + +# SampleName = Phosphatidylglyceride 18:1-18:2 +# InChI = InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39-40,43-44H,3-21,23,25-26,31-38H2,1-2H3,(H,47,48)/b24-22-,29-27-,30-28- +# InChIKey = YNBZQPMSTPSIJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 771.52 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +255.18 2.684811 +279.1 100 +280.46 32.070614 +281.21 83.854358 +282.27 30.70982 +435.42 3.788157 +489.2 3.273262 +491.89 4.597278 +509.17 2.464141 +574.24 8.753218 +625.04 2.500919 +710.41 3.199706 +711.31 4.928282 +721.11 3.567488 + +# SampleName = Phosphatidylglyceride 18:1-20:5 +# InChI = InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41-42,45-46H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = QBXWEUHSBYVVIQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 793.50 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +257.21 43.064182 +278.99 32.505176 +281.04 100 +283.31 14.699793 +301.12 84.47205 +301.76 21.73913 +415.03 25.258799 +492.2 8.902692 +529.29 11.180124 +555.2 10.144928 +560.31 18.63354 + +# SampleName = Phosphatidylglyceride 18:1-22:5 +# InChI = InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = SDJOKCPHTLSGSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.53 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +243.05 4.101996 +281.11 100 +282.21 3.288987 +283.24 5.728012 +285.02 6.910569 +329.18 75.424982 +384.93 7.058389 +417.28 1.810791 +509.35 4.545455 +540.23 7.723577 +644.59 3.067258 +717.56 2.808574 +738.66 2.439024 +761.05 9.238729 +762.44 5.025868 +764.4 5.136733 +777.59 4.323725 + +# SampleName = Phosphatidylglyceride 18:1-22:6 +# InChI = InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VGGGUMPTGJTNFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.52 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +281.14 100 +282.13 16.94565 +283.18 27.877661 +284.21 12.626576 +294.97 3.554453 +325.46 2.066543 +327.09 56.147964 +327.98 12.750568 +417.17 2.211201 +435.05 1.095268 +452.2 4.629056 +463.05 3.471792 +509.29 5.765654 +536.98 2.273197 +554.97 5.06303 +732.21 2.624509 +735.13 6.137632 +745.44 6.385617 +759.05 6.530275 +760.38 0.99194 +762.31 2.789833 + +# SampleName = Phosphatidylglyceride 18:2-20:4 +# InChI = InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41-42,45-46H,3-12,14,16-18,21-22,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- +# InChIKey = YOXNNFKWZGKUBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 793.50 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +258.98 3.429603 +279.17 100 +280.19 10.794224 +303.09 89.097473 +304.48 2.599278 +437.26 2.815884 +489.34 3.212996 +506.92 3.212996 +508 7.075812 +523.44 2.454874 +707.27 2.238267 +773.3 3.140794 + +# SampleName = Phosphatidylglyceride 18:2-22:6 +# InChI = InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = QVDNNCVPBKNHNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 817.50 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +256.91 0.965033 +279.12 100 +280.12 13.284873 +283.15 24.940469 +284.05 5.301416 +304.27 1.604211 +326.94 63.892718 +327.9 7.995989 +462.92 4.762502 +480.96 1.767139 +488.63 1.579145 +490.03 1.203158 +507.37 4.574508 +523.1 0.689309 +537.11 3.045494 +554.86 6.05339 +556.19 0.551448 +639.63 0.614112 +671.44 1.554079 +718.42 1.391152 +730.87 1.25329 +734.62 1.040231 +756 1.541547 + +# SampleName = Phosphatidylglyceride 22:6-22:5 +# InChI = InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XHLZURIDNJOINR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 867.52 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +283.04 21.172023 +285.04 21.833648 +327.04 89.886578 +329.11 100 +330.02 6.332703 +825.52 6.805293 +849.84 16.068053 + +# SampleName = Phosphatidylglyceride 22:6-22:4 +# InChI = InChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,12,14-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = NKQMVGLKBUHTCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809358000012253 +# MSLevel = MS2 +# IonizedPrecursorMass = 869.53 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +283.5 9.711286 +329.24 24.146982 +331.15 100 +782.46 17.454068 + +# SampleName = Phosphatidylglyceride 22:6-22:6 +# InChI = InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XACKZSRNTPEYBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 865.50 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101000100001101011111000101110000011110011110101100010000000000000000000000000000 +281.04 1.652165 +283.07 47.727051 +284.18 3.851794 +309.38 0.537687 +327.1 100 +328.01 18.486656 +462.95 1.270896 +465.28 1.495747 +480.46 1.466419 +536.96 6.090527 +555.05 17.997849 +556.16 0.997165 +702.17 0.47903 +724.48 2.29739 +780.64 1.603285 +784.88 1.446867 +787.38 0.918956 +815.37 2.062763 + +# SampleName = Phosphatidylglyceride 20:3-22:6 +# InChI = InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = QVNMBAKBHHJIRP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407059999390185 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.52 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +283.26 23.447016 +284.23 13.824604 +303.07 2.679659 +304.07 2.679659 +305.24 100 +306.07 10.962241 +327.04 47.868453 +328.14 14.190012 +464.79 5.846529 +533.2 4.384896 + +# SampleName = Phosphatidylglyceride 20:4-22:6 +# InChI = InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = WAHLPBOVXFIGAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 841.50 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +249.19 1.657033 +258.97 15.684008 +283.08 44.971098 +303.03 100 +304.06 10.289017 +327.03 86.358382 +328.46 5.549133 +462.8 2.119461 +463.93 4.16185 +530.89 6.936416 +555.24 11.984586 +759.21 2.273603 + +# SampleName = Phosphatidylinositol 16:0-18:1 +# InChI = InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = IBBOEPTXNHPBRH-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.53 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.79 28.035886 +242.02 6.312079 +254.97 47.580904 +255.97 6.888818 +281.19 35.950016 +282.13 5.607177 +296.87 15.475809 +390.97 72.636975 +391.82 14.22621 +408.77 3.268183 +417.14 18.007049 +438.26 1.954502 +465.26 2.563281 +497.13 3.075937 +553.03 100 +554.01 8.55495 +571.14 17.206024 +571.93 4.645947 +578.95 10.990067 +579.72 2.499199 +597.35 2.306953 +673.07 7.850048 +743.56 3.204101 +748.1 7.561679 +788.96 3.268183 + +# SampleName = Phosphatidylinositol 16:0-18:2 +# InChI = InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,35,38-43,46-50H,3-19,21,23-25,27,29-34H2,1-2H3,(H,51,52)/b22-20-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = UKUWCMCEVNAMQA-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 833.52 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.88 25.16991 +241.81 0.940322 +255.06 55.199702 +256.1 8.244111 +259.05 0.237408 +260.02 0.432921 +279.14 22.791174 +280.21 3.184061 +282.16 1.15911 +296.87 19.863141 +297.79 1.848059 +314.91 3.193371 +315.89 0.954287 +390.98 68.18732 +391.99 3.770599 +409.14 2.72321 +414.99 13.034168 +415.81 1.955125 +417.8 0.940322 +459.26 0.372405 +463.91 0.339819 +497.23 0.465506 +553.11 100 +554.02 17.288893 +571 16.446327 +572.2 4.771437 +577.1 20.691742 +578.15 6.419328 +595.05 3.556466 +595.74 0.526022 +671.31 2.066847 +695.46 0.297924 +729.12 0.288614 +736.2 0.339819 +746.04 5.991062 +759.01 0.437576 + +# SampleName = Phosphatidylinositol 16:0-20:4 +# InChI = InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = QAOYQEIOBPZFPB-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.52 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.86 5.37581 +241.87 0.244355 +255.01 40.853021 +256.15 4.340895 +259.04 3.835198 +259.98 0.49655 +285.12 0.159419 +296.99 12.30138 +297.82 1.556293 +303.09 21.222298 +304.08 3.618284 +314.97 3.346488 +315.99 0.821921 +390.95 53.439264 +392.05 10.05253 +408.95 1.696111 +439.03 11.369695 +439.96 0.931685 +479.04 1.210015 +553.11 100 +554.13 21.200084 +571.13 33.522371 +572.1 5.298714 +601.12 19.693446 +602.06 3.670552 +619.33 0.559272 +695.94 0.573646 +767.14 0.263956 +769.41 0.410307 +775.02 0.987874 + +# SampleName = Phosphatidylinositol 16:0-20:3 +# InChI = InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = TYVNWAWTRSCTFD-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.53 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.96 5.6631 +255.11 38.679812 +256.35 5.53084 +258.88 4.160154 +281.3 2.921727 +296.75 15.546471 +305.21 27.786461 +306.07 4.556932 +314.88 1.226404 +391.09 53.240351 +408.88 1.154262 +440.94 5.182157 +442.08 2.176265 +523.05 1.502946 +553.16 100 +554.18 11.819166 +571.13 21.450042 +572.33 2.320548 +578.95 0.685343 +603.15 14.536492 +604.16 4.352531 +621.75 1.635205 +654.08 2.031983 +697.12 0.685343 +741.43 1.839606 +755.11 3.955753 +772.16 4.14813 +777.24 0.613202 + +# SampleName = Phosphatidylinositol 16:0-22:6 +# InChI = InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = FPHAZHKZJQOPBU-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 881.52 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +255.02 34.553846 +256.05 1.492308 +258.81 1.923077 +283.28 2.138462 +296.89 9.184615 +314.88 2.738462 +327.23 9.246154 +328.15 3.369231 +390.99 55.015385 +392.23 1.046154 +409.09 2.061538 +463.15 5.230769 +478.94 3.138462 +497.39 0.8 +553.14 100 +554.05 9.169231 +571.21 39.323077 +571.98 1.984615 +578.98 6.553846 +597.12 1.830769 +625.07 18.646154 +626.01 1.230769 +643.27 2.846154 +717.85 2.261538 +794.15 5.553846 +821.29 1.046154 + +# SampleName = Phosphatidylinositol 16:1-18:2 +# InChI = InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,35,38-43,46-50H,3-19,21,23-24,29-34H2,1-2H3,(H,51,52)/b22-20-,27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = JHVZQBRAEVIBML-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 831.50 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +241.1 23.029046 +251.73 7.987552 +252.85 18.049793 +279.14 13.692946 +282.76 4.875519 +296.84 17.427386 +297.91 21.161826 +374.48 12.551867 +389.04 60.477178 +415.22 38.070539 +551.11 100 +552.12 19.087137 +569.1 15.456432 +570.54 14.211618 +577.23 29.045643 +578.27 16.804979 +670.55 6.120332 +727.66 15.352697 +744.9 6.639004 +770.89 6.742739 +800.14 8.091286 +813.35 4.875519 +830.71 26.763485 + +# SampleName = Phosphatidylinositol 18:0-20:4 +# InChI = InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = QTBZDDLLDFZGQX-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.55 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.84 1.972287 +267.26 0.232143 +283.17 74.657389 +284.12 9.925587 +285.15 0.252293 +296.9 15.439642 +297.64 0.69396 +301.09 0.237694 +303.08 21.636965 +304.08 1.929107 +314.94 2.966861 +315.91 0.236872 +419.07 64.878613 +420.23 8.284756 +437.17 2.389074 +438.08 0.953861 +438.95 8.20621 +439.85 2.005597 +456.6 0.171074 +525.19 0.333512 +581.13 100 +582.19 19.937945 +599.07 22.22092 +600.39 5.250453 +601.03 17.165598 +601.97 3.716338 +618.55 0.394169 +619.2 1.790726 +619.87 0.989228 +724.23 0.301641 +787.22 0.800265 + +# SampleName = Phosphatidylinositol 17:0-20:4 +# InChI = InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 +# InChIKey = DFLHJZQZIPIWSG-SDOAWKPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 871.53 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.84 1.750789 +269.18 51.892744 +270.14 4.77918 +281.25 3.690852 +296.92 7.586751 +303.1 24.936909 +304.12 1.940063 +405.08 48.07571 +405.8 3.18612 +423.14 1.277603 +439 18.974763 +565.8 7.082019 +567.14 78.958991 +568.12 12.728707 +585.07 32.555205 +586.01 3.880126 +601.02 14.44795 +602.32 3.485804 +788.13 13.028391 +789.15 100 + +# SampleName = Phosphatidylinositol 18:0-18:2 +# InChI = InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,37,40-45,48-52H,3-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = DJIHJMQVAWUMQB-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.55 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.93 0.517266 +241.9 1.088042 +258.95 1.248573 +259.78 0.256849 +261.92 0.381707 +279.1 17.105451 +280.11 1.37343 +283.23 79.173801 +284.16 9.710331 +296.85 19.506279 +298.03 0.239013 +310.36 0.478025 +314.88 2.094035 +315.76 0.278253 +415.07 6.827911 +416.04 1.808647 +419.04 65.122003 +420.13 10.027825 +437.2 1.180793 +446.22 0.399543 +507.35 0.90254 +512.09 0.681364 +552.95 0.217608 +570.58 0.299658 +577.1 11.993436 +578.03 3.07149 +581.09 100 +582.16 14.950771 +594.85 1.573202 +596.18 0.874001 +599.14 19.727454 +600.14 2.753995 +698.45 1.173659 +699.14 0.959618 +721.88 0.156963 +740.22 0.535103 +741.24 0.456621 +764.06 0.367437 +773.97 1.398402 +779.14 0.217608 +786.86 0.239013 +787.65 0.299658 +800.38 0.65996 +803.99 0.338898 + +# SampleName = Phosphatidylinositol 18:0-20:3 +# InChI = InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = IVPVQEZYLVFIGH-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 887.56 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.75 0.364356 +261.21 0.408584 +283.18 85.189865 +284.12 5.482193 +296.86 14.075104 +297.94 1.259451 +303.3 0.176913 +305.14 33.558687 +306.21 2.792696 +315.02 4.486005 +418.99 69.655231 +420.1 7.259746 +437.04 3.338177 +440.93 7.977928 +442.04 1.166783 +459.08 0.280112 +524.83 0.155852 +530.24 0.650787 +581.09 100 +582.19 11.867905 +599.18 29.428614 +600.29 2.5526 +603.18 21.267454 +604.22 1.564836 +621.15 3.0012 +621.99 0.278006 +725.15 0.229566 + +# SampleName = Phosphatidylinositol 18:0-20:5 +# InChI = InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = CZXYESCYMAKGKD-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 883.53 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +257.12 6.484978 +283.23 79.1824 +284.21 4.531276 +296.94 6.698407 +297.95 6.780496 +301.12 6.764078 +302.25 3.595469 +417.01 2.610409 +419.04 69.660154 +420.37 4.958135 +436.8 10.737153 +437.56 3.628304 +455.04 1.313413 +579.88 1.034313 +581.13 100 +582 2.002955 +599.05 26.268265 +600.16 27.762272 +601.31 0.788048 +617.08 3.201445 +791.22 0.853719 + +# SampleName = Phosphatidylinositol 18:0-22:6 +# InChI = InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = DJVOKHFQPGWUPK-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665400010471785 +# MSLevel = MS2 +# IonizedPrecursorMass = 909.55 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.08 52.172948 +284.2 7.309763 +297 12.860077 +315 2.808459 +327.12 14.020092 +419.02 65.221735 +419.98 6.416163 +420.59 0.088805 +437.12 4.934229 +447.31 1.110063 +463.01 6.121996 +464 1.082311 +524.96 1.670644 +581.12 100 +582.27 18.526947 +599.2 24.654493 +600.32 0.69934 +625.1 18.510296 +625.71 1.287673 +643.19 0.677138 +643.91 0.444025 +747.04 0.860299 +766.15 0.627185 + +# SampleName = Phosphatidylinositol 18:1-18:2 +# InChI = InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,37,40-45,48-52H,3-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = YWXCZYNZOLHDAW-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.53 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.84 2.021452 +255.31 1.603017 +256.21 0.318246 +258.82 0.830976 +279.07 18.593824 +280.09 1.838755 +281.11 71.216407 +282.03 12.287836 +296.86 12.15818 +297.95 1.225837 +299.09 0.571664 +314.61 0.789722 +315.24 1.38496 +315.95 0.34182 +316.92 1.001886 +391.16 1.980198 +392 0.371287 +393.19 1.709099 +415.19 10.873409 +417.03 63.725837 +418.05 8.280292 +439.11 1.455681 +443.04 1.019566 +505.15 0.830976 +523.12 0.624705 +553.38 1.155116 +554.11 5.156766 +554.98 2.357379 +571.9 0.489156 +572.67 0.571664 +577.1 16.578265 +578.94 100 +580.11 22.89604 +595.11 0.489156 +597.12 10.619991 +598.04 4.243281 +697.21 0.766148 +698.2 0.87223 +748.26 0.807402 +749.37 0.442008 +767.14 0.49505 +769.39 1.361386 + +# SampleName = Phosphatidylinositol 18:1-22:6 +# InChI = InChI=1S/C49H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = HJWMMUBGTHVMFN-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.796718000055989 +# MSLevel = MS2 +# IonizedPrecursorMass = 907.54 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.07 2.821012 +281.06 61.040856 +283.12 19.2607 +296.74 38.424125 +327.2 13.180934 +328.38 5.544747 +417.04 93.968872 +417.98 7.003891 +435.16 6.809339 +463.09 10.797665 +465.07 1.799611 +579.15 100 +580.22 40.904669 +597.07 26.361868 +598.13 12.402724 +622.2 8.949416 +625.05 25.194553 +643.96 8.560311 +774.17 6.906615 +820.05 41.342412 +833.63 3.599222 + +# SampleName = Phosphatidylinositol 18:1-20:4 +# InChI = InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = PKDRPGXTELXGGN-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 883.53 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.85 2.463944 +281.09 50.697763 +282.07 2.90363 +296.9 14.847384 +303.16 24.335691 +304.19 2.18144 +314.95 2.383228 +417.04 63.771533 +418.02 5.027719 +435.08 4.658128 +436.36 0.441811 +438.93 9.887636 +439.9 1.410395 +441.96 0.225153 +457.03 0.144438 +486.7 0.403577 +523.22 0.291 +573.24 0.246394 +579.04 100 +580.14 9.016759 +597.23 23.341617 +598.41 0.934599 +601 18.386117 +602.25 2.958856 +618.91 0.732811 +680.21 0.303745 + +# SampleName = Phosphatidylinositol lyso 16:0 +# InChI = InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 +# InChIKey = NUDRHGDMWNFXMD-PYXWJOJKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.1123619999580114 +# MSLevel = MS2 +# IonizedPrecursorMass = 571.29 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +240.77 36.853221 +254.98 100 +256.12 27.243928 +280.7 3.590285 +314.99 69.37698 +315.64 2.059134 +365.91 7.18057 +391.04 60.718057 +392.15 23.706441 +406.74 6.599789 +409.19 8.183738 +409.81 5.068638 +428.73 10.454065 +488.45 10.92925 +496.99 2.851109 +498.15 2.851109 +510.66 4.171067 +511.41 21.172122 +539.12 3.009504 + +# SampleName = Phosphatidylinositol 19:0-20:4 +# InChI = InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,40,43-48,51-55H,3-12,14,16-18,20,22-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/b15-13-,21-19-,27-25-,33-31-/t40?,43-,44-,45+,46-,47-,48-/m1/s1 +# InChIKey = GQWBKIUFQRXJRP-KRPDKRKMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 899.56 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.09 3.719502 +297.05 100 +298.21 12.455212 +303.03 4.555537 +304.02 1.535574 +315.01 1.194335 +433.13 70.175738 +434.04 9.059887 +439.24 3.907183 +440.34 3.565944 +451.96 1.006654 +595.17 85.070807 +596.09 10.151851 +601.06 34.311551 +602.3 6.500597 +613.03 19.092305 +619.07 1.074902 +818.29 3.497697 +842.23 1.364955 + +# SampleName = Phosphatidylinositol 18:1-20:3 +# InChI = InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,29-32,39,42-47,50-54H,3-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = LNVVBCYFPFTKCW-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.55 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +281.14 40.225689 +283 3.551278 +296.95 33.919681 +303.87 6.637902 +305.22 10.786591 +307.06 5.177564 +315.18 6.206439 +417.01 74.311318 +418.18 18.055095 +437.1 1.526718 +441.28 4.281447 +448.77 2.821109 +579.06 100 +579.97 30.169267 +581.28 2.655161 +597.16 30.534351 +601.2 3.650846 +603.05 39.030866 +604.28 5.343511 +621.49 7.965483 +628.6 1.792234 +712.19 2.090939 +797.4 2.090939 + +# SampleName = Phosphatidylinositol lyso 18:0 +# InChI = InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 +# InChIKey = AGVRWBBFKKEVAX-WAPMBQLLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.1877659999536263 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.32 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +222.84 4.126586 +234.6 1.247735 +240.86 33.723686 +241.92 1.596264 +283.17 100 +284.12 11.180817 +302.86 1.066499 +314.88 50.494911 +315.94 3.485292 +332.72 2.38394 +333.4 1.087411 +419.11 59.807612 +420.17 0.460059 +422.97 0.738882 +423.69 0.383382 +437.13 1.533529 +441.58 1.038617 +524.08 0.425206 +525.08 0.306706 +525.87 0.341559 +555.21 1.087411 +581.1 0.543706 + +# SampleName = Phosphatidylserine 16:0-20:4 +# InChI = InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,38-39H,3-12,14,16-17,20-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = SPHVTAIQBHDJQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 42.241801999921336 +# MSLevel = MS2 +# IonizedPrecursorMass = 782.54 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.04 1.924744 +263.25 0.398821 +281.1 15.126293 +282.23 7.386856 +302.7 0.734062 +304.13 0.664701 +321.08 100 +322.05 12.421247 +391.07 6.658575 +409.14 1.109762 +419.2 0.953702 +438.91 1.173343 +460.13 0.491301 +469.48 0.716722 +478.15 13.62349 +479.17 2.375585 +480.5 0.439281 +518.22 2.046125 +519.29 0.468181 +695.1 32.610832 +696.15 10.993584 +709.11 1.288943 + +# SampleName = Phosphatidylserine 17:0-20:4 +# InChI = InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,39-40H,3-12,14,16-18,21-22,24,26-28,30,32-38,44H2,1-2H3,(H,47,48)(H,49,50)/b15-13-,20-19-,25-23-,31-29- +# InChIKey = BPPNSMDUPJTVAF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.408261999879869 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.51 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.34 0.746676 +259.02 0.246521 +269.29 0.424301 +279.13 2.586105 +281.22 0.53808 +283.14 1.867874 +297.12 0.353189 +303.12 3.204779 +303.84 0.284448 +405.23 0.59497 +406.04 0.836751 +416.93 0.258373 +423.15 0.83438 +438.85 0.218077 +509.59 0.097186 +510.79 0.151706 +511.45 0.232299 +629.82 0.199113 +696.26 0.353189 +697.47 0.540451 +709.16 6.032664 +710.22 3.223742 +714.08 100 +715.25 9.737597 +731.79 1.801503 +736 0.433783 +737.02 0.111409 +754.41 0.111409 + +# SampleName = Phosphatidylserine 18:0-20:5 +# InChI = InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,40-41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b9-7-,15-13-,20-19-,26-24-,32-30- +# InChIKey = OYCMFOXJRHYXHL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.408261999993556 +# MSLevel = MS2 +# IonizedPrecursorMass = 808.51 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.22 0.836292 +279.28 0.599606 +283.21 8.70217 +301.26 2.548323 +302.39 2.414201 +305.06 1.420118 +349.37 0.552268 +390.92 1.648915 +417.43 0.828402 +419.1 18.295858 +437.12 6.911243 +438.18 2.887574 +475.71 0.370809 +480.15 0.599606 +490.02 0.465483 +710.45 1.136095 +720.16 8.781065 +721.11 100 +722.13 36.615385 +726.31 1.349112 +748.23 0.639053 + +# SampleName = Phosphatidylserine 18:0-22:6 +# InChI = InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = LYYHRRPTEXPVOR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.53 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.17 6.798376 +284.18 0.064977 +327.04 0.330831 +419.05 12.901116 +420.14 0.611123 +437.12 2.94265 +462.95 2.859837 +464.13 0.045866 +481.33 0.077293 +505.92 0.056059 +524.22 0.067525 +524.86 0.043318 +550.02 0.101925 +550.78 0.057757 +730.1 0.092582 +747.04 100 +747.98 2.788489 +748.76 0.076868 +752.27 0.057757 +759.47 0.101075 +760.17 0.02718 +776.36 0.077293 +790.42 0.068799 +817.14 0.04799 + +# SampleName = Phosphatidylserine 18:0-20:4 +# InChI = InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = AENVCOSUVDLDFA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.53 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.19 0.215797 +281.29 0.075614 +282 0.175866 +283.14 6.56143 +284.18 1.420525 +302.94 1.905644 +304.09 0.161423 +419.07 19.069183 +420.03 3.331266 +437.04 2.807915 +438.41 1.153751 +439.1 3.28029 +439.93 0.75699 +456.72 0.463879 +457.98 0.159724 +547.46 0.129139 +723.04 100 +724.08 28.061307 +724.84 0.074764 +736.59 0.192009 +748.15 0.109598 +749.11 0.071366 +757.33 0.094305 +758.86 0.067118 +763.6 0.103651 +778 0.166521 + +# SampleName = Phosphatidylserine 18:0-18:2 +# InChI = InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,38-39H,3-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b24-22-,30-28- +# InChIKey = VMDCGUSYZOIAGZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.53 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.18 6.448911 +283.13 3.735343 +284.07 1.909548 +296.7 4.455611 +320.83 4.79062 +349.23 4.00335 +415.12 5.99665 +419.03 16.365159 +420.18 2.529313 +433.99 2.328308 +437.17 3.919598 +463.8 1.139028 +480.19 2.177554 +503.5 2.730318 +541.49 2.79732 +681.8 1.055276 +699.14 100 +699.99 23.969849 +786.63 3.350084 + +# SampleName = Phosphatidylserine 18:0-18:1 +# InChI = InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,38-39H,3-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b30-28- +# InChIKey = GPSKZJNTROFFOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.54 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.02 1.290323 +281.67 3.669355 +283.05 7.217742 +417.09 2.197581 +417.95 4.516129 +418.81 15.060484 +419.88 2.580645 +436.94 3.830645 +611.67 2.399194 +680.79 1.834677 +701.14 100 +702.25 28.346774 + +# SampleName = Phosphatidylserine 22:6-22:6 +# InChI = InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RJCZACBLQGCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.50 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +327.21 5.245283 +462.42 7.471698 +463.06 1.849057 +557.23 3.056604 +582.01 3.169811 +760.08 2.716981 +791.19 100 + +# SampleName = Sphingomyelin d18:1-C16:0 +# InChI = InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 +# InChIKey = RWKUXQNLWDTSLO-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 761.58 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +255.03 0.406629 +262.89 0.068146 +279.11 0.03295 +281.14 0.110831 +282.92 0.575122 +283.56 0.07863 +306.96 0.050173 +327.09 0.655998 +452.28 0.280821 +687.29 100 +688.17 0.053169 +702.22 0.485259 + +# SampleName = Sphingomyelin d18:0-C23:0 +# InChI = InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m1/s1 +# InChIKey = CRPAVAKPGRALOU-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.70 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +421.34 7.945092 +447.24 7.404326 +489.08 3.577371 +775.31 11.522463 +787.37 100 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-20:4 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ +# InChIKey = YJPYELPDWSEQHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.93 0.24972 +255.91 1.824483 +259.15 7.25716 +259.98 0.448476 +281.2 0.876567 +282.27 0.331261 +283.22 2.74182 +284.24 0.280298 +285.21 1.554378 +300.88 1.136479 +303.04 100 +304.18 8.031801 +307.31 0.305779 +355.12 0.448476 +373.45 1.42697 +384.03 0.473958 +401.51 0.708389 +419.02 0.795026 +444.22 2.675568 +462.19 45.984099 +463.2 5.310366 +631.5 0.92753 +656.7 0.708389 + +# SampleName = Sphingomyelin d18:0-C24:1 +# InChI = InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37,45-46,50H,6-34,36,38-44H2,1-5H3,(H-,48,51,52,53)/b37-35-/t45-,46+/m1/s1 +# InChIKey = UFBQIFQQHQOQTC-LYINUXIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 873.71 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +626.27 4.525288 +783.29 51.375333 +783.94 2.928128 +786.38 8.51819 +799.41 100 +843.58 3.992902 + +# SampleName = Sphingomyelin d18:1-C17:0 +# InChI = InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m1/s1 +# InChIKey = YMQZQHIESOAPQH-RGULYWFUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 775.60 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +287.06 1.136033 +303.07 2.039033 +328.96 2.854646 +330.1 1.995339 +462.05 2.199243 +464.45 1.820565 +517.58 1.339936 +533.01 1.587533 +626.82 1.456452 +672.68 1.704049 +701.36 100 +715.69 1.893388 +729.92 2.184678 + +# SampleName = Sphingomyelin d18:1-C19:0 +# InChI = InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m1/s1 +# InChIKey = HAFQHLHNPJDAGB-ZFESHMOZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.63 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +246.72 1.807451 +356.45 5.311693 +444.45 3.116931 +689.17 3.061601 +721.19 1.825895 +721.98 2.231649 +729.3 100 +730.58 2.489856 +735.67 1.715234 +743.29 4.776835 +770.66 3.006271 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = QBAQUPWJTLVJBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999868844 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.4 0.186665 +255.14 0.431663 +279.07 100 +280.16 8.303681 +281.21 7.679519 +282.29 0.615412 +307.21 5.795368 +375.25 0.183748 +403.3 0.530829 +418.24 0.767077 +436.11 0.874993 +444.13 0.38208 +446.28 3.511637 +447.38 0.524996 +462 0.977075 +464.25 15.691536 +465.22 2.105816 +664.33 0.332497 +666.04 0.414163 +681.6 0.396663 + +# SampleName = Sphingomyelin d18:1-C18:0 +# InChI = InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 +# InChIKey = LKQLRGMMMAHREN-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 789.61 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +282.99 1.41106 +284.09 0.198128 +327.07 0.449413 +329.24 0.307663 +480.02 0.720027 +556 0.085372 +616.39 0.325381 +624.87 0.138529 +697.83 0.347933 +701.52 0.346322 +702.22 0.280279 +715.37 100 +730.02 0.592774 +730.69 0.318938 +746.61 0.198128 +788.35 0.230344 + +# SampleName = Sphingomyelin d18:1-C23:0 +# InChI = InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m1/s1 +# InChIKey = SXZWBNWTCVLZJN-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.69 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +598.07 0.112701 +740.34 0.188211 +772.38 0.174687 +785.41 100 +800.19 0.519554 + +# SampleName = Sphingomyelin d18:1-C22:1 +# InChI = InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h33,35-36,38,43-44,48H,6-32,34,37,39-42H2,1-5H3,(H-,46,49,50,51)/b35-33-,38-36+/t43-,44+/m1/s1 +# InChIKey = OLJJWQULRPCSST-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.66 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +337.31 2.412261 +769.3 100 +769.93 0.589462 +783.35 2.230888 +784.12 1.360297 + +# SampleName = Sphingomyelin d18:1-C23:1 +# InChI = InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h34,36-37,39,44-45,49H,6-33,35,38,40-43H2,1-5H3,(H-,47,50,51,52)/b36-34-,39-37+/t44-,45+/m1/s1 +# InChIKey = DAOFAZSSTHCXTO-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.67 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +283.17 1.167572 +419.1 0.395959 +760.09 0.543175 +769.64 2.406214 +772.47 0.223362 +783.31 100 +784 1.563531 +796.92 0.954363 +797.99 0.954363 + +# SampleName = Phosphatidylcholine 16:0-16:0 +# InChI = InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 +# InChIKey = KILNVBDSWZSGLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.57 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.1 0.621703 +283.19 0.57025 +284.5 0.023857 +285.2 0.066586 +285.84 0.041482 +303.14 0.280763 +327.53 0.017626 +329.13 0.360524 +330 0.14777 +462.4 0.092757 +480.12 0.397911 +508.08 0.032225 +647.29 0.037032 +673.13 0.02724 +718.16 100 +718.84 0.288063 +733.12 0.749177 + +# SampleName = Sphingomyelin d18:1-C24:1 +# InChI = InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37-38,40,45-46,50H,6-34,36,39,41-44H2,1-5H3,(H-,48,51,52,53)/b37-35-,40-38+/t45-,46+/m1/s1 +# InChIKey = RKEMFFRZTRUUOF-LYINUXIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 871.69 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +680.03 0.640168 +695.47 0.707051 +797.4 100 +798.01 1.939614 + +# SampleName = Sphingomyelin d18:2-C16:0 +# InChI = InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 +# InChIKey = RYPRHPLEPBYJJE-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 759.57 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +252.98 2.027223 +281.11 1.882421 +299.07 1.086012 +327.33 5.024616 +450.61 2.244425 +685.21 100 +685.93 0.89777 +686.58 1.665219 +699.9 1.390096 +759.1 1.259774 + +# SampleName = Sphingomyelin d18:1-C24:0 +# InChI = InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40-38+/t45-,46+/m1/s1 +# InChIKey = QEDPUVGSSDPBMD-LYINUXIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 873.71 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +799.39 100 + +# SampleName = Phosphatidylcholine 15:0-16:1 +# InChI = InChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,37H,6-25,27,29-36H2,1-5H3/b28-26- +# InChIKey = IHUFBQDVMMMJHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.55 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.27 5.669817 +284.48 4.724847 +329.21 2.33463 +572.13 8.171206 +647.4 9.505281 +693.85 3.501946 +694.46 13.674263 +702.26 100 +703.14 4.83602 +712.85 6.448027 +715.55 6.003335 +716.58 6.336854 +744.11 7.059477 + +# SampleName = Phosphatidylcholine 16:1-18:2 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- +# InChIKey = XSSJXFBQZLYYFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.26 0.255687 +255 0.157665 +279.14 1.049716 +283.15 0.268653 +283.93 0.100096 +285.08 0.053419 +305.14 0.282137 +305.93 0.265541 +327.38 0.231311 +328.25 0.211084 +487.06 0.119286 +503.32 0.059124 +505.22 0.26969 +558.73 0.050308 +577.17 0.158184 +609.07 0.034749 +653.31 0.027488 +740.1 100 +740.98 0.288361 +748.02 0.03423 +755.08 0.596948 +764.11 0.126028 +797.01 0.130177 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-16:0 +# InChI = InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+ +# InChIKey = HEASGCOZOMIKFU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 702.54 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.06 100 +256.05 4.971537 +267.12 0.764049 +268.2 0.178549 +274.78 0.184346 +281.4 0.151882 +283.11 0.609848 +391.05 0.184346 +402.84 0.577385 +403.51 0.164636 +417.31 0.092753 +419.15 0.079999 +420.3 0.184346 +435.13 0.150723 +436.23 0.426662 +436.91 0.081158 +438.24 0.120578 +444.92 0.262026 +446.13 7.620781 +446.98 0.619123 +464.11 18.439207 +465.16 1.230131 +472.22 0.150723 +658.7 0.191302 + +# SampleName = Phosphatidylcholine 14:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- +# InChIKey = LTAXKUDPWVWJJR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.55 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +249.93 1.316003 +302.94 4.094232 +419.83 3.428107 +633.55 2.843217 +707.91 2.404549 +738.04 100 + +# SampleName = Sphingomyelin d18:2-C23:0 +# InChI = InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h29,31,37,39,44-45,49H,6-28,30,32-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b31-29+,39-37+/t44-,45+/m1/s1 +# InChIKey = PENYJGUXTJATDH-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.68 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +283.12 1.170569 +309.28 3.576023 +743.89 1.144842 +772.92 0.939028 +775.78 0.939028 +783.32 100 +783.93 0.733213 +797.2 0.578853 +825.31 2.31541 + +# SampleName = Phosphatidylcholine 14:0-16:0 +# InChI = InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3 +# InChIKey = RFVFQQWKPSOBED-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.55 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.05 0.528205 +259.19 1.688457 +259.99 0.044971 +281.07 7.651614 +282.11 0.525752 +286.14 0.053965 +303.04 13.672006 +304.18 0.986092 +328.11 0.249385 +329.18 0.413733 +401.08 0.064595 +435.18 0.098119 +436.24 0.211773 +437.05 0.040065 +438.18 0.121013 +460.3 0.106295 +478.18 4.845422 +479.14 0.377757 +482.18 0.168437 +484.95 0.235485 +500.14 0.367945 +501.21 0.107113 +525.29 0.064595 +526.27 0.14636 +619.09 0.116925 +690.05 100 +690.85 0.190514 +704.82 0.607518 +705.53 0.053148 +748.71 0.058053 +764.59 0.23712 + +# SampleName = Phosphatidylcholine 16:1-18:1 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- +# InChIKey = QNRBHVUJSHOYGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.58 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +252.81 0.599066 +280.76 0.612281 +357.13 0.325962 +554.13 1.154083 +581.38 0.673949 +587.05 0.400846 +643.39 0.251079 +671.44 0.356797 +699.91 0.687164 +742.08 100 +742.98 4.488591 +757.05 0.634305 +766.06 4.537045 +767.25 0.299533 + +# SampleName = Sphingomyelin d18:2-C20:0 +# InChI = InChI=1S/C43H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h26,28,34,36,41-42,46H,6-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b28-26+,36-34+/t41-,42+/m1/s1 +# InChIKey = RIQUZAZTFMJZDT-HLFYWILQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 815.63 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +474.69 1.165331 +741.42 100 + +# SampleName = Phosphatidylcholine 15:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- +# InChIKey = CLOJCJSOXWBGTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.56 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +645.38 1.49527 +738.24 2.960024 +744.32 6.591395 +752.12 100 +775.68 5.859017 + +# SampleName = Phosphatidylcholine 16:0-16:0 +# InChI = InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 +# InChIKey = KILNVBDSWZSGLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.58 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.08 0.68349 +328.42 0.071825 +329.49 0.031298 +336.94 0.032678 +479.42 0.063004 +480.35 0.032172 +647.02 0.037088 +718.18 100 +718.93 0.175589 +733.08 0.478332 + +# SampleName = Phosphatidylcholine 14:0-22:0 +# InChI = InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3 +# InChIKey = KNQNJCODLDRFSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.64 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +282.95 0.150186 +339.2 0.200247 +368.87 0.518287 +369.48 0.488839 +408.55 0.250309 +482.03 0.150186 +483.34 0.282702 +596.83 0.259144 +620.11 0.533011 +632.45 1.360504 +633.23 0.223806 +650.58 0.344543 +703.14 0.256199 +704.13 0.547735 +762.44 0.217916 +766.26 0.250309 +771.24 1.690323 +772.73 3.024324 +773.64 4.031451 +774.28 19.064727 +779.94 0.518287 +788.47 0.497674 +812.17 100 +813.06 7.895047 +830.28 0.217916 +849.42 0.23264 + +# SampleName = Phosphatidylcholine 16:1-16:1 +# InChI = InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26-29,38H,6-25,30-37H2,1-5H3/b28-26-,29-27- +# InChIKey = SOUQZYYFGDCZOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.56 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +259.91 0.794936 +279.08 15.883998 +280.16 15.05962 +281.09 14.2058 +282.56 2.473134 +283.25 14.882968 +284.1 13.955542 +284.9 2.885323 +286.38 1.266009 +303.06 3.135581 +304.26 2.973649 +305.29 1.545709 +310.15 1.899014 +324.96 0.780215 +326.89 25.040483 +328.03 14.559105 +329.21 8.759017 +476.21 1.957898 +477.22 14.249963 +478.11 2.296482 +491.48 3.091418 +507.32 7.463565 +712.05 0.603562 +714.1 100 +738.28 17.591638 +765.21 1.589872 +770.17 0.677168 + +# SampleName = Phosphatidylcholine 16:0-18:3 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- +# InChIKey = LTFQLMSVQQIRBG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +249.06 4.423136 +331.43 2.257965 +352.82 4.515929 +487.08 5.722239 +504.39 4.515929 +566.87 3.000309 +710.42 1.763068 +714.22 4.701516 +733.17 6.773894 +740.21 100 +764.07 2.443551 +765.11 5.474791 +795.33 2.288896 + +# SampleName = Phosphatidylcholine 16:0-22:4 +# InChI = InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,23-24,27,29,33,35,44H,6-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b21-20-,24-23-,29-27-,35-33- +# InChIKey = WYNABTBZGUFBIR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 868.61 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.28 1.903467 +477.26 3.433039 +543.94 4.010877 +585.97 1.903467 +603.13 4.010877 +724.09 4.21482 +748.12 2.515296 +794.27 100 +809.14 2.685248 +852.52 2.685248 + +# SampleName = Phosphatidylcholine 16:0-22:5 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = MWXAIAMSOXOQJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +522.06 6.153846 +527.99 17.728938 +791.99 100 +792.68 6.080586 + +# SampleName = Phosphatidylcholine 17:0-20:5 +# InChI = InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26,28,32,34,43H,6-9,11,13-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,34-32- +# InChIKey = QNXFYUSBFXCOSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 852.57 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +268.85 1.540616 +281.32 6.792717 +284.85 4.038282 +302.37 2.544351 +765.12 3.641457 +778.09 100 +778.73 7.446312 +792.01 96.078431 +792.84 4.691877 + +# SampleName = Phosphatidylcholine 16:1-18:1 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- +# InChIKey = QNRBHVUJSHOYGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.57 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.19 0.840636 +278.96 0.085845 +281.12 0.764509 +303.29 0.500494 +303.91 0.158733 +327.17 0.505353 +328.45 0.140916 +417.18 0.254296 +419.27 0.286691 +505.32 0.121479 +524.22 0.17655 +728.79 0.142536 +734.12 0.28831 +742.12 100 +743.02 0.657607 +743.67 0.111761 +757.09 1.33951 +766.1 47.776932 +767.11 0.516691 + +# SampleName = Phosphatidylcholine 18:0-20:2 +# InChI = InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- +# InChIKey = QLAPQVPZKNRKSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 872.64 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +785.35 6.217298 +795.27 6.15574 +797.64 3.878116 +798.3 100 +811.96 3.170206 +821.92 3.293321 +822.56 6.802093 + +# SampleName = Phosphatidylcholine 16:1-18:2 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- +# InChIKey = XSSJXFBQZLYYFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.57 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.31 1.608617 +283.13 6.280599 +284.54 2.335991 +305.09 5.637152 +307.15 2.601762 +327.04 6.75619 +328.08 5.888936 +369.34 2.168135 +470.68 1.063086 +502.31 3.175269 +503.19 4.070499 +532.31 1.706532 +652.97 2.839558 +740.07 100 +740.94 2.699678 +764.21 1.133026 +793.61 1.300881 +796.67 1.216953 + +# SampleName = Phosphatidylcholine 17:1-18:1 +# InChI = InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29-32,41H,6-28,33-40H2,1-5H3/b31-29-,32-30- +# InChIKey = OPXAZFYJOBVDTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.54 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.21 0.683297 +377.28 0.531453 +420.18 0.309111 +462.83 0.309111 +484.37 0.683297 +625.58 0.428416 +692.57 0.509761 +742.26 0.840564 +748.1 100 +749.11 15.607375 +756.24 18.18872 +769.23 0.759219 +770.57 0.63449 +811.81 0.639913 + +# SampleName = Phosphatidylcholine 16:0-20:3 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- +# InChIKey = XWDUIGPTBYOBBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.13 0.564655 +305.16 0.116564 +760.85 0.208907 +768.17 100 +776.12 0.180145 +782.96 0.34061 +824.14 0.286112 +825.88 0.248267 + +# SampleName = Phosphatidylcholine 16:1-22:6 +# InChI = InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- +# InChIKey = ALJYHFIRPGURAF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +438.43 0.836084 +691.99 1.19912 +772.04 0.638064 +779.85 1.782178 +788.15 100 +801.97 1.265127 +803.34 0.638064 +870.33 0.770077 + +# SampleName = Phosphatidylcholine 16:1-20:4 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- +# InChIKey = QSBABJGBCMSZOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.27 2.245217 +730.79 1.581414 +764.13 100 +779.06 2.713784 +794.93 3.572823 + +# SampleName = Phosphatidylcholine 18:0-20:4 +# InChI = InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- +# InChIKey = FALSXTSFRXGEBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 868.24 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +794.19 100 +808.89 0.359623 + +# SampleName = Phosphatidylcholine 18:2-20:5 +# InChI = InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26-29,32-35,44H,6-9,11,13-15,17,19-21,24-25,30-31,36-43H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,29-27-,34-32-,35-33- +# InChIKey = XAYMJCDXSDRVCT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +300.99 0.112291 +303.32 0.685994 +327.37 0.183748 +536.74 0.265414 +788.09 100 +795.45 0.310331 +802.49 0.134749 +803.12 0.240915 + +# SampleName = Phosphatidylcholine 18:0-20:2 +# InChI = InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- +# InChIKey = QLAPQVPZKNRKSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 872.63 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +294.85 3.204353 +418.96 9.794438 +510.81 4.594921 +526.31 4.232164 +711.17 12.394196 +754.17 6.831923 +796.05 10.096735 +798.11 100 + +# SampleName = Phosphatidylcholine 18:0-20:0 +# InChI = InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3 +# InChIKey = ZNSGCWMTNLBFEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 876.67 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +339.06 5.267235 +591.1 16.343919 +794.6 10.534469 +799.61 9.682417 +802.18 100 +840.05 5.499613 + +# SampleName = Phosphatidylcholine 18:0-20:3 +# InChI = InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- +# InChIKey = JKGNHUXTJMEAQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 870.62 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +282.63 7.156452 +305.37 2.893034 +544.23 14.427103 +589.26 4.14922 +796.16 100 +796.86 5.177008 +804.73 2.778835 + +# SampleName = Phosphatidylcholine 18:1-18:2 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- +# InChIKey = HZHAEVXGLQPJBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.16 0.64682 +303.1 0.152003 +327.34 0.229621 +504.22 0.179493 +524.7 0.236089 +768.22 100 +782.88 0.346049 +792.14 1.036529 +823.52 0.18111 + +# SampleName = Phosphatidylcholine alkyl 16:0-18:1 +# InChI = InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,41H,6-28,30,32-40H2,1-5H3/b31-29- +# InChIKey = KFLBTRVMABAQOU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.61 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255 0.461794 +281.22 0.30897 +297.47 0.146179 +330.11 0.60299 +466.55 0.230897 +494.1 0.107973 +567.14 0.043189 +675.56 0.079734 +685.41 0.083056 +702.78 0.091362 +730.2 100 +730.96 0.41196 +744.45 0.483389 +745.16 0.63289 +773.32 0.368771 +783.44 0.232558 +803.62 0.260797 + +# SampleName = Phosphatidylcholine 18:1-18:1 +# InChI = InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,42H,6-29,34-41H2,1-5H3/b32-30-,33-31- +# InChIKey = CTNCUXPCGXYRIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.61 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.2 1.166108 +306.98 0.03792 +336.07 0.02875 +487.88 0.067662 +506.3 0.055517 +534.72 0.025776 +563.32 0.029246 +742.87 0.024784 +759.84 0.079558 +761.09 0.018588 +762.43 0.081045 +770.11 100 +770.78 0.281303 +780.85 0.034203 +785.06 0.570538 + +# SampleName = Phosphatidylcholine 18:0-22:4 +# InChI = InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,35,37,46H,6-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b22-20-,25-24-,31-29-,37-35- +# InChIKey = FNYFFQAOWZRPMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 896.64 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +574.62 4.191617 +821.61 12.185629 +822.25 100 +848.64 4.94012 +859.64 2.874251 +864.03 2.125749 + +# SampleName = Phosphatidylcholine 18:1-22:6 +# InChI = InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- +# InChIKey = SXQSZXLPXRGKHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 890.59 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.06 1.285869 +297.04 0.988089 +586.84 1.177585 +815.51 15.268002 +816.18 100 + +# SampleName = Phosphatidylcholine 18:0-22:6 +# InChI = InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- +# InChIKey = FAUYAENFVCNTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 892.61 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +327.04 0.102318 +418.97 0.223671 +508.37 0.632942 +810.67 0.330748 +818.13 100 +832.79 0.128492 + +# SampleName = Phosphatidylcholine 18:0-20:4 +# InChI = InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- +# InChIKey = FALSXTSFRXGEBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 868.61 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.14 0.284703 +303.12 1.277316 +508.22 0.446291 +749.59 0.59249 +794.16 100 +794.85 0.330871 +808.01 0.918231 +808.72 0.436032 + +# SampleName = Phosphatidylcholine 19:0-18:2 +# InChI = InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,32,34,43H,6-25,27,29-31,33,35-42H2,1-5H3/b28-26-,34-32- +# InChIKey = BESSFRQTRGTUBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 858.62 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.03 0.517616 +297.32 0.561636 +311.31 0.071343 +365.09 0.122953 +521.89 0.097148 +739.15 0.160901 +776.11 0.50699 +784.18 100 +784.85 0.554046 +799.06 0.649676 + +# SampleName = Phosphatidylcholine 20:0-22:6 +# InChI = InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-36,38,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,39-37- +# InChIKey = WAFWSBFKIPCFOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 920.64 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +455.88 4.39616 +794.21 2.779181 +846.17 100 + +# SampleName = Phosphatidylcholine 18:1-20:4 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- +# InChIKey = HYDKDXOLAXLJKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +280.9 0.373747 +791.5 6.080219 +792.13 100 +804.32 0.747493 +806.89 0.528715 + +# SampleName = Phosphatidylcholine 18:2-18:2 +# InChI = InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24-27,30-33,42H,6-23,28-29,34-41H2,1-5H3/b26-24-,27-25-,32-30-,33-31- +# InChIKey = OLFQKGHJXVWQBX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 840.58 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +377.25 4.082163 +765.45 11.336453 +766.17 100 + +# SampleName = Phosphatidylcholine 20:1-22:6 +# InChI = InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- +# InChIKey = NDXZRODTPALTBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 918.62 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +741.76 3.739246 +834.18 7.313038 +844.04 100 +861.37 2.316347 +887.29 2.250165 + +# SampleName = Phosphatidylcholine alkenyl 16:0-20:4 +# InChI = InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ +# InChIKey = WPFUZBNWEKXHJI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 824.58 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.44 0.403385 +305.22 0.403385 +416.9 1.257613 +498.91 0.696037 +505.34 0.846318 +559.77 1.63727 +714.1 0.711856 +742.1 0.957051 +750.15 100 +750.94 0.442933 +751.55 1.510717 +761.31 1.597722 +763.67 0.798861 +765.73 0.537847 +780.77 2.562683 + +# SampleName = Phosphatidylcholine 22:0-18:2 +# InChI = InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h29,31,35,37,46H,6-28,30,32-34,36,38-45H2,1-5H3/b31-29-,37-35- +# InChIKey = WRWYRAWKRKLJLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 900.67 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +636.4 2.31159 +736.74 4.116529 +825.63 3.198227 +826.24 100 + +# SampleName = Phosphatidylcholine alkenyl 16:0-18:1 +# InChI = InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,34,37,41H,6-28,30,32-33,35-36,38-40H2,1-5H3/b31-29-,37-34+ +# InChIKey = BKVSUCOFPMXRFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.60 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.18 1.034206 +284.45 0.225861 +307.25 0.67164 +328.3 0.353651 +329.33 0.41606 +358.14 0.20803 +388.06 0.276383 +464.08 0.641921 +472.07 0.350679 +490.07 0.603287 +662.75 1.506731 +717.79 0.20803 +722.46 1.034206 +726.47 0.300158 +728.14 100 +729.01 1.319504 +729.63 0.454694 +741.8 0.350679 + +# SampleName = Phosphatidylcholine alkenyl 16:0-16:0 +# InChI = InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ +# InChIKey = PEWXKAOBUSBJLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +229.04 1.695007 +229.79 0.40886 +231.02 0.365537 +241.08 0.435936 +249.01 1.343009 +251.05 0.157045 +255.03 0.923319 +259.23 0.452182 +267.08 0.240983 +268.13 0.197661 +274.19 0.205784 +283.06 49.84837 +284.05 5.729449 +285.1 10.952561 +286.05 1.221163 +290.04 0.108307 +308.84 0.917903 +311.02 0.25723 +327.07 77.76454 +328.13 16.922994 +329.11 93.355356 +330.13 6.866674 +331.14 0.246399 +332.15 0.601105 +375.1 0.111015 +403.35 1.759991 +405.14 0.768981 +406.09 0.926026 +421.19 0.481967 +435.99 0.522582 +444.06 0.568613 +446.18 6.449691 +447.16 2.409834 +448.16 9.901982 +449.33 1.719376 +462.54 0.37366 +464.15 48.137117 +466.15 100 +467.25 13.294704 +519.67 0.181414 +686.96 0.292429 +687.91 0.530705 +688.99 0.243691 +702.09 78.901765 +702.76 0.41969 +707.91 0.243691 + +# SampleName = Phosphatidylcholine 22:0-20:4 +# InChI = InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h17,19,23,26,31,33,37,39,48H,6-16,18,20-22,24-25,27-30,32,34-36,38,40-47H2,1-5H3/b19-17-,26-23-,33-31-,39-37- +# InChIKey = MVKGIDJBIAVJJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 924.67 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +431.81 4.533333 +444.49 4.233333 +504.27 4.366667 +792.92 7.566667 +842.23 24.133333 +850.12 100 +864.29 1.166667 +888.23 7.766667 +906.47 3.1 +909.41 4.433333 + +# SampleName = Phosphatidylcholine alkyl 18:0-18:1 +# InChI = InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- +# InChIKey = NQZXFMSISYRTSE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 832.64 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +293.35 3.626943 +359.28 3.898347 +394.29 5.156674 +581.87 3.084135 +744.9 6.957809 +745.89 5.452751 +750.56 1.702443 +754.48 1.406366 +758.24 100 +797.31 5.748828 + +# SampleName = Phosphatidylcholine alkyl 16:0-16:0 +# InChI = InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 +# InChIKey = WOTHHEHCEYHCFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.60 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.01 0.94177 +284.47 0.435347 +285.32 1.17277 +286.15 0.751639 +329.1 3.731542 +330.06 3.049203 +331.13 0.499316 +333.2 0.657462 +334.18 0.600601 +358.98 2.917711 +360.31 0.476216 +373.1 0.289639 +405.22 0.133269 +419.31 0.303854 +436.04 0.518862 +446.31 0.216785 +447.22 0.158146 +448.16 0.223893 +459.82 0.074631 +464.25 0.776516 +465.35 1.307817 +466.29 0.730316 +704.13 100 +704.91 0.893793 +705.52 0.0693 +714.89 0.355385 +719.14 0.460224 +731.42 0.167031 +743.05 0.063969 +777.76 0.188354 + +# SampleName = Phosphatidylcholine alkenyl 18:0-18:1 +# InChI = InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,36,39,43H,6-30,32,34-35,37-38,40-42H2,1-5H3/b33-31-,39-36+ +# InChIKey = NCPPDZAFHCBJRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.63 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +406.29 0.356005 +637.69 0.462182 +688.1 0.287302 +692.48 0.605833 +718.11 6.345637 +718.99 1.043033 +743.27 2.161014 +747.56 0.855662 +756.15 100 +757.33 2.448317 +770.21 0.968084 +779.15 0.893136 +785.99 0.786959 +787.01 0.71201 +787.65 2.12354 +812.34 0.287302 + +# SampleName = Phosphatidylcholine alkenyl 16:0-16:0 +# InChI = InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ +# InChIKey = PEWXKAOBUSBJLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +228.97 0.553427 +231.12 1.32626 +251 0.501032 +251.99 0.189934 +268.37 0.2849 +283.2 6.739365 +284.14 1.653732 +285.17 9.62439 +286.22 1.620984 +293.15 0.245604 +327.18 12.132822 +329.08 100 +330.18 10.836035 +331.14 0.186659 +403.31 0.717163 +446.17 6.844156 +447.04 0.818679 +447.94 1.463798 +464.12 43.11491 +465.19 5.894489 +466.17 15.61712 +467.23 0.952942 +508.3 0.406065 +554 0.370043 +661.8 0.645119 +685.83 0.776108 +702.19 23.414219 +702.84 0.101516 +712.79 0.556702 + +# SampleName = Phosphatidylcholine alkyl 18:0-16:0 +# InChI = InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 +# InChIKey = GTFLTTXDLGEBAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.63 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.14 0.713454 +261.02 0.439902 +273.97 0.170046 +275.41 0.292036 +305.34 0.321609 +314.96 0.589616 +315.61 0.181136 +329.07 0.589616 +341.41 0.186681 +356.85 0.075781 +357.49 0.186681 +359.1 74.008835 +360.13 12.690609 +391.32 0.086871 +403.01 0.107203 +446.16 2.347374 +447.41 0.310519 +457.22 0.118293 +464.23 13.686857 +465.32 3.347319 +494.63 0.510138 +501.28 0.266159 +502.37 0.170046 +678.31 0.236586 +731.56 4.728019 +732.17 100 +732.94 0.219951 +742.68 0.203316 +745.62 0.391845 +746.26 0.160804 + +# SampleName = Phosphatidylcholine alkyl 16:1-20:1 +# InChI = InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h30-33,43H,6-29,34-42H2,1-5H3/b32-30-,33-31- +# InChIKey = DFWVDDDXFIDKMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.62 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +280.98 2.325 +309.9 1.5875 +337.7 0.6 +570.25 0.7375 +705.87 0.7375 +745.64 0.875 +753.95 1.1 +756.2 100 +757.12 2.2625 +771.29 3.775 +773.64 2.225 +793.93 1.0125 +795.59 2.75 +810.84 1.0125 +830.8 2.1875 + +# SampleName = Phosphatidylcholine alkyl 16:0-20:4 +# InChI = InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- +# InChIKey = MHOAZZSMGQCHNX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.60 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.06 1.602923 +303.2 1.617833 +418.36 1.483635 +466.18 1.513457 +474.98 0.670991 +563.15 1.423992 +721.77 1.573101 +752.17 100 +752.93 2.557221 +753.59 1.848953 +762.7 0.797734 +768.24 0.864833 +789.7 2.370834 + +# SampleName = Phosphatidylcholine alkyl 16:0-18:2 +# InChI = InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h23,25,29,31,41H,6-22,24,26-28,30,32-40H2,1-5H3/b25-23-,31-29- +# InChIKey = CBJWWPFFZRSLMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.60 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +297.03 0.936979 +339.06 1.668592 +728.24 100 +729.26 0.57759 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:0 +# InChI = InChI=1S/C43H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h42H,3-41,44H2,1-2H3,(H,46,47) +# InChIKey = CBAHOKDELPGZAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5647859998798594 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.62 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101010011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +311.21 100 +312.28 22.16097 +339.15 44.101433 +372.56 1.359794 +438.52 5.475928 +448.13 2.572584 +466.24 26.865123 +467.35 2.352076 +673.79 2.16832 +700.47 13.487688 +724.42 3.417861 +740.34 1.323043 + +# SampleName = Phosphatidylcholine lyso 16:0 +# InChI = InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 +# InChIKey = NEGQHKSYEYVFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 554.35 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +195.96 0.057642 +227.92 0.053208 +255.09 0.415321 +275.13 0.085725 +319.99 0.03695 +378.35 0.056903 +451.71 0.039906 +480.03 100 +480.67 0.225397 +490.5 0.069467 +493.44 0.456705 +494.89 0.324423 +534.7 0.141889 +535.44 0.048774 + +# SampleName = Phosphatidylethanolamine 16:0-20:3 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- +# InChIKey = FOZMADPVSAYPHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.1 30.042887 +256.16 1.833777 +279.12 2.772848 +281.26 5.664005 +287.29 0.628512 +303.14 1.486247 +305.13 100 +306.17 20.349009 +315.78 1.086957 +433.97 0.421473 +451.93 12.082224 +453.14 3.05383 +484.01 1.626738 +501.97 2.772848 +502.91 0.547175 + +# SampleName = Phosphatidylcholine alkyl 18:1-16:0 +# InChI = InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- +# InChIKey = ITFYCOXGRQISEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.61 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.02 0.439007 +282.87 0.190394 +365.22 0.202195 +452.83 0.103851 +465.29 0.082609 +492.06 0.044058 +659 0.0653 +730.19 100 +730.86 0.46497 +731.47 0.038551 +744.12 0.114866 +745.33 0.125093 +756.64 0.132961 +783.2 0.052712 +786.2 0.06058 + +# SampleName = Phosphatidylcholine lyso 18:1 +# InChI = InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- +# InChIKey = WZSWWJLIQCVBRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 580.36 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +279.32 0.089427 +281.16 1.086535 +282.34 0.080484 +375.19 0.107312 +437.06 0.175873 +479.97 0.073032 +505.97 100 +506.68 0.275733 +521.21 0.365159 +548.11 0.63344 + +# SampleName = Phosphatidylcholine alkyl 16:0-20:4 +# InChI = InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- +# InChIKey = MHOAZZSMGQCHNX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.60 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.09 1.058507 +357.21 0.806285 +597.86 0.376266 +622.2 0.31011 +653.06 0.363862 +728.21 1.471987 +745.07 0.235683 +747.55 0.421749 +752.15 100 +753.04 2.534629 +765.83 0.686376 +767.42 0.872442 +768.13 0.351458 +806.28 0.566467 + +# SampleName = Phosphatidylcholine lyso 16:1 +# InChI = InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- +# InChIKey = GMEZONVWGDDWOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.33 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +255.22 0.678473 +313.09 1.862925 +453.73 1.138454 +469.81 1.816927 +470.45 1.069457 +477.99 100 +478.68 0.770469 +484.14 1.264949 +491.84 2.104416 +497.88 2.25391 +528.16 0.678473 +532.62 0.804968 +542.51 0.678473 + +# SampleName = Phosphatidylcholine lyso 17:0 +# InChI = InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 +# InChIKey = ODFZXVWAVNPFPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 568.36 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +226.97 1.907523 +271.98 1.434458 +362.02 2.136426 +464.09 1.67862 +465.81 1.785442 +477.38 0.991912 +481.04 9.995422 +494.18 100 +508.6 4.318633 +509.35 2.624752 +524.81 1.419197 +528.07 1.297116 +535.92 1.846483 + +# SampleName = Phosphatidylcholine lyso 20:4 +# InChI = InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- +# InChIKey = XHKVQFBZSMLFNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 602.35 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +303.18 1.199076 +504.05 0.928793 +527.47 7.007715 +528.09 100 +541.63 0.933707 +542.9 0.58971 +551.94 1.926385 +603.19 0.402968 + +# SampleName = Phosphatidylcholine lyso 18:0 +# InChI = InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 +# InChIKey = IQGPMZRCLCCXAG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 582.38 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +297.74 0.099647 +477.95 0.298942 +480.18 0.332669 +508.1 100 +508.76 0.164035 +523.16 0.60095 +546.44 0.133374 +563.85 0.088916 + +# SampleName = Phosphatidylcholine lyso 20:0 +# InChI = InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 +# InChIKey = WQBSSUPHAAAVSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.41 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +524.99 13.045913 +536.14 100 +583.56 4.367301 + +# SampleName = Phosphatidylcholine lyso 18:2 +# InChI = InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- +# InChIKey = HQNGWMLDFPEZSR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 578.35 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +279.34 3.944242 +281.44 2.011722 +316.26 1.298907 +401.96 0.760336 +439.11 2.930461 +442.41 2.629495 +504.12 100 +519.33 1.821638 +527.9 9.884366 + +# SampleName = Phosphatidylethanolamine 14:0-22:6 +# InChI = InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28- +# InChIKey = XQLJDXRKMXWECX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.3711700000367273 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.48 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.19 47.666667 +228.48 10.666667 +283.07 41.083333 +284.26 12.083333 +327.16 100 +328.2 13.333333 +424.01 46.416667 +523.99 14.166667 +528.53 4.333333 +635.48 14.166667 +660.06 10.083333 + +# SampleName = Phosphatidylethanolamine 15:0-22:6 +# InChI = InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- +# InChIKey = WIJRNOBSWIZHST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.49 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.2 94.590164 +283.13 33.278689 +284.21 9.672131 +327.28 100 +439.11 27.377049 +542.58 8.688525 +543.59 8.688525 +680.08 10.655738 +703.84 19.180328 +716.32 9.672131 + +# SampleName = Phosphatidylcholine lyso 17:0 +# InChI = InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 +# InChIKey = ODFZXVWAVNPFPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 568.36 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +255.09 0.525461 +393.23 0.735645 +462.88 3.019012 +480.79 3.582688 +486.62 2.21649 +494.1 100 +508.32 0.907614 +536.14 0.582784 + +# SampleName = Phosphatidylcholine lyso 15:0 +# InChI = InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3 +# InChIKey = AGHWJZIEMKQLQP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 540.33 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +341.76 0.736436 +342.91 0.280547 +395.23 0.455889 +439.98 0.470918 +442.46 0.505987 +466.13 100 +478.13 0.731426 +480.13 2.003908 +481.29 0.310606 +482.97 0.526026 +508.96 0.310606 +539.54 0.66129 + +# SampleName = Phosphatidylethanolamine 16:0-22:5 +# InChI = InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,41H,3-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = VFGMWCSZLGEBAJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.52 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.32 0.193915 +231.04 0.709293 +251.19 0.305909 +255.1 27.287056 +256.18 1.688201 +257.53 0.247838 +259.13 1.881079 +260.26 0.227098 +281.17 9.867889 +282.13 0.688554 +283.19 0.55271 +285.13 6.72377 +286.03 0.219839 +303.06 26.929299 +304.13 1.942261 +311 0.141029 +311.81 0.150362 +327.11 0.774623 +329.04 75.844619 +330.22 7.078416 +363.34 0.198063 +375.29 0.130659 +391.93 0.101624 +434.13 0.725885 +436.02 5.644275 +436.85 1.026609 +452.13 13.213182 +453.27 1.637389 +454.26 0.121327 +460.19 0.55271 +478.1 6.401269 +478.86 0.149325 +481.9 0.092291 +500.18 0.244727 +501.87 0.219839 +508.42 0.215692 +525.15 0.390941 +526.07 1.619761 +527.08 0.502935 +588.44 0.092291 +634.42 0.141029 +685.88 0.150362 +690.25 100 +705.23 0.447975 +714.05 0.319389 +724.96 0.17836 + +# SampleName = Phosphatidylethanolamine 16:0-20:4 +# InChI = InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = ARFPLDYYIYCLNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.071041999897716 +# MSLevel = MS2 +# IonizedPrecursorMass = 738.51 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +213.84 0.05934 +216.7 0.089865 +217.54 0.077629 +230.91 0.059471 +232.96 0.05934 +236.79 0.115917 +255.08 37.225207 +256.24 1.997821 +259.14 9.979238 +260.35 0.266043 +267.11 0.083813 +285.13 0.392091 +286.3 0.053156 +301.13 0.219992 +303.05 100 +304.17 3.530133 +378.34 0.2817 +391.01 0.237097 +426.02 0.122101 +434.11 1.938086 +438.9 0.072366 +449.02 0.128548 +452.08 21.507629 +453.25 0.684448 +482.16 0.883783 +499.96 1.616125 +501.23 0.094207 + +# SampleName = Phosphatidylcholine alkyl 18:1-16:0 +# InChI = InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- +# InChIKey = ITFYCOXGRQISEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.61 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.15 0.60795 +329.19 0.222136 +330.07 0.611847 +492.23 0.440374 +656.61 0.362432 +658.78 0.537802 +680.88 0.354638 +722.04 0.639127 +727.85 0.826189 +730.16 100 +731.5 0.463757 +745.12 0.978176 + +# SampleName = Phosphatidylethanolamine 16:0-20:5 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- +# InChIKey = QLFZCNOCZYRVAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.1 33.387666 +257.2 11.083945 +258.15 10.812279 +300.99 100 +302.09 13.528932 +434.22 3.939147 +452.07 30.643847 +453.22 1.95599 +552.09 1.629992 +616.61 1.657158 +633.82 5.025808 +647.58 0.869329 +653.72 6.329802 +660.88 4.754143 +692.61 2.254822 + +# SampleName = Phosphatidylethanolamine 16:1-20:4 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- +# InChIKey = TUAWQIYXFSBSNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.03 54.129129 +254.26 4.079079 +259.23 13.988989 +281.33 3.328328 +303.05 100 +304.1 18.193193 +325.06 2.877878 +450.1 14.68969 +451.19 6.731732 +500.19 4.954955 +662.16 8.783784 +717.91 1.476476 + +# SampleName = Phosphatidylethanolamine 16:1-18:1 +# InChI = InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,37H,3-24,29-36,40H2,1-2H3,(H,43,44)/b27-25-,28-26- +# InChIKey = HGDJXBPLHZFXGO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 714.51 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.06 60.282258 +254.11 10.534274 +255.34 0.493952 +281.11 100 +282.15 9.929435 +300.57 0.725806 +415.33 1.058468 +450.03 19.606855 +451.11 1.885081 +460.94 3.165323 +477.95 5.040323 +478.63 1.542339 +654.79 1.290323 + +# SampleName = Phosphatidylethanolamine 16:0-22:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- +# InChIKey = WRJMLLZQXDAGES-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.54 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.03 0.216852 +233.91 0.194283 +235.24 0.050043 +255.09 26.066351 +256.14 2.311776 +256.87 0.092236 +259.45 0.076536 +261.09 0.178584 +281.08 0.871331 +287.06 2.995692 +288.28 0.350299 +303.44 0.081442 +305.2 2.328457 +306.05 0.263951 +311.45 0.058874 +313.3 0.179565 +314.61 0.080461 +329.22 0.337543 +331.14 100 +332.2 8.976284 +390.95 0.154053 +434.22 1.438482 +435.35 0.216852 +452.06 14.712549 +452.97 1.936946 +477.98 0.715316 +484.17 0.04808 +485.2 0.088311 +502.24 0.04808 +509.3 0.256101 +510.13 1.060709 +511.27 0.11971 +528.04 1.696545 +529.06 0.221758 +678.34 0.069667 +705.05 0.169753 +706.17 0.081442 +765.87 0.23157 + +# SampleName = Phosphatidylcholine lyso 20:5 +# InChI = InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h7-8,10-11,13-14,16-17,19-20,27,30H,5-6,9,12,15,18,21-26H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19- +# InChIKey = OYUDYTIZCLNYHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 600.33 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000100101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +242.05 0.496193 +279.9 0.496193 +295.94 0.412675 +313.9 0.677966 +315.09 0.358634 +315.79 0.329157 +370.86 0.506018 +376.08 0.221076 +394.87 0.810612 +398.85 0.663228 +422.84 0.383198 +455.86 0.358634 +457.7 0.756571 +458.79 0.810612 +502.01 0.864652 +507.8 0.466716 +517.67 0.304593 +526.04 100 +539.59 0.938344 +540.99 1.090641 +556.23 1.478752 +582.21 0.992385 + +# SampleName = Phosphatidylethanolamine 17:0-18:1 +# InChI = InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38H,3-26,28,30-37,41H2,1-2H3,(H,44,45)/b29-27- +# InChIKey = OCGMRPHRWYLSEA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 730.54 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.09 1.654686 +269.09 28.204259 +269.96 1.668249 +281.11 100 +282.11 27.932999 +283.18 8.504001 +295.15 1.288485 +309.41 1.376645 +319.87 0.759528 +446.08 0.806999 +447.18 2.217551 +460.12 0.325512 +464.07 0.840906 +465.2 2.888919 +466.22 11.297979 +580.83 0.671369 +686.85 2.12261 +710.56 1.003662 + +# SampleName = Phosphatidylethanolamine 17:0-22:6 +# InChI = InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- +# InChIKey = WVGREBRFGJNLSB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.52 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.37 1.63074 +248.98 0.955951 +269.1 61.030928 +269.94 8.622306 +282.49 3.973758 +283.13 37.938144 +284.23 24.47985 +309.41 1.480787 +327.02 100 +328.11 43.805061 +329.17 2.230553 +331.01 6.054358 +332.15 9.18463 +333.24 1.480787 +382.66 1.480787 +404.02 0.955951 +444.21 1.705717 +448.45 1.162137 +461.22 3.411434 +463.41 2.62418 +464.25 20.674789 +465.25 38.969072 +466.21 60.656045 +467.07 13.533271 +513.39 1.499531 +524.13 6.804124 +539.81 1.911903 +597.37 1.53702 +695.34 1.480787 + +# SampleName = Phosphatidylethanolamine 18:0-18:1 +# InChI = InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- +# InChIKey = YNUVHPZRNQDFHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 744.55 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.15 0.64598 +256.24 0.103166 +281.06 100 +282.06 14.292516 +283.14 40.47774 +284.11 3.752083 +309.09 4.655186 +310.23 0.471391 +333.26 0.226966 +417.31 0.087295 +419.45 0.161892 +452.2 0.241251 +459.9 1.766526 +462.01 1.77605 +463.07 0.141259 +478.23 0.944369 +480.08 11.743512 +481.14 1.274502 +680.65 2.350607 +723.72 0.514245 + +# SampleName = Phosphatidylethanolamine 18:0-18:2 +# InChI = InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- +# InChIKey = CJVLBVKIFVTUPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 742.54 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.06 3.900293 +279.03 100 +280.06 17.44868 +281.17 18.035191 +283.16 44.809384 +283.95 4.618768 +307.36 4.706745 +452.87 0.953079 +458.07 2.668622 +461.04 1.041056 +462.25 1.568915 +476.02 4.398827 +479.11 0.953079 +479.93 11.906158 +481.4 1.041056 + +# SampleName = Phosphatidylethanolamine 18:1-18:1 +# InChI = InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39H,3-26,31-38,42H2,1-2H3,(H,45,46)/b29-27-,30-28- +# InChIKey = BQGWAMJRMWMSMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 742.54 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.21 0.259961 +281.03 100 +282.1 7.997854 +300.52 0.067017 +309.48 0.078772 +416.93 0.042696 +460.1 1.15888 +461.11 0.062964 +478.05 9.572213 +479.06 0.574644 +506.15 0.098499 + +# SampleName = Phosphatidylcholine lyso 22:4 +# InChI = InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h12-13,15-16,18-19,21-22,29,32H,5-11,14,17,20,23-28H2,1-4H3/b13-12-,16-15-,19-18-,22-21- +# InChIKey = HVUQIFGXSYUVOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 630.38 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +484.29 1.443375 +485.86 4.626203 +533.2 3.404885 +556.04 100 + +# SampleName = Phosphatidylethanolamine 17:1-20:4 +# InChI = InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,28-31,40H,3-12,14,16-18,21-22,24,26-27,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,30-28-,31-29- +# InChIKey = BTWJFQUCIMQURY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.51 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.31 12.5 +267.13 64.655172 +303.06 100 +304.17 9.236453 +396.95 8.743842 +494.15 9.605911 +642.98 5.23399 +668.25 9.667488 +690.47 4.495074 +693.12 7.94335 +705.77 6.58867 +751 4.125616 + +# SampleName = Phosphatidylethanolamine 18:0-16:0 +# InChI = InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) +# InChIKey = JRTZGTYHEHCHTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 718.54 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.07 100 +256.09 19.44051 +281.19 2.053824 +281.81 2.549575 +283.16 60.481586 +284.06 3.895184 +297.37 3.966006 +393.09 0.637394 +423.53 0.743626 +434.32 2.56728 +452.04 1.044618 +461.79 1.84136 +480.07 12.110482 +481.31 2.266289 +549.89 1.062323 +554.68 1.15085 +625.78 2.266289 +635.52 12.446884 +687.96 4.727337 +701.2 1.451841 + +# SampleName = Phosphatidylethanolamine 18:0-20:3 +# InChI = InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- +# InChIKey = BDESLISUEJTDHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.120849999912025 +# MSLevel = MS2 +# IonizedPrecursorMass = 768.56 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.98 0.288762 +260 0.618775 +261.2 0.660027 +283.23 42.324238 +284.3 4.024987 +303.16 1.137368 +305.11 100 +306.14 20.166185 +307.21 2.139195 +309.57 0.229831 +332.96 1.325947 +334.22 0.819141 +401.41 0.388945 +442.38 1.043079 +452.26 0.388945 +462.15 0.807355 +480.14 21.845719 +481.11 1.856326 +482.08 0.288762 +484.28 0.595203 +501.93 2.286522 +512.33 0.436089 +681.35 1.496847 +700.19 1.272909 +701.34 2.327774 +715.97 0.253403 +718.37 0.695386 +719.11 0.353586 + +# SampleName = Phosphatidylethanolamine 18:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = VUDFSDNQOHMQTE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.54 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.13 8.77073 +260.24 0.967861 +267.08 0.296938 +283.11 50.280247 +284.15 2.76357 +284.99 0.158267 +300.89 0.051042 +303.06 100 +304.08 7.45474 +320.32 0.056407 +462.17 1.478951 +463.27 0.178386 +480.08 28.276002 +480.96 2.736075 +482.14 1.118602 +482.87 0.100072 +499.51 0.279129 +500.2 1.457193 +500.93 0.409081 + +# SampleName = Phosphatidylethanolamine 18:0-22:1 +# InChI = InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- +# InChIKey = HHIOTAKOFGPHDM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.5205940000887495 +# MSLevel = MS2 +# IonizedPrecursorMass = 800.62 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.19 14.179185 +284.02 1.64271 +284.74 1.491408 +309.12 11.088296 +311.18 4.05274 +337.19 100 +338.24 14.114341 +365.18 2.431644 +480.06 6.181779 +481.03 2.453258 +507.9 1.361721 +533.76 0.853777 +534.83 1.794013 +620.06 0.799741 +620.73 2.982816 +635.74 1.091538 +636.37 0.670053 +707.28 0.84297 +714.44 0.907814 +717.25 1.340106 +717.87 1.026694 +718.66 1.912893 +739.88 2.193883 +746.84 1.340106 +756.84 0.540365 +781.41 0.972658 +784.7 1.275262 + +# SampleName = Phosphatidylethanolamine 18:1-20:4 +# InChI = InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = QBVUKWXEFSHJOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790220000535555 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.52 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.14 6.968581 +260.18 0.524356 +275.28 0.179066 +281.15 49.805596 +282.19 3.19215 +284.31 0.06171 +285.29 0.120566 +303.07 100 +304.18 4.596852 +328.48 0.645279 +329.36 0.178709 +362.53 0.074551 +417.16 0.116286 +460.21 0.888195 +461.11 0.06171 +478.04 27.761607 +478.97 1.653683 +482.16 0.701638 +499.18 0.294638 +499.95 1.998616 +501.19 0.191907 + +# SampleName = Phosphatidylethanolamine 16:0-18:1 +# InChI = InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- +# InChIKey = RECBGBLFDMTQRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 716.52 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.11 28.559779 +256.12 0.98209 +263 0.074454 +281.06 100 +282.16 2.948632 +390.91 0.216863 +434.08 0.970862 +452.15 10.905212 +453.19 0.859181 +459.98 0.518227 +478.17 1.965952 +479.22 0.278318 +584.96 0.153045 + +# SampleName = Phosphatidylethanolamine 16:0-20:3 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- +# InChIKey = FOZMADPVSAYPHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.12 28.797705 +256.14 2.406493 +259.09 0.199861 +261.03 0.387486 +279.09 5.753831 +280.08 0.197142 +281.09 1.272586 +282.37 0.242009 +287.32 0.122364 +303.22 0.460905 +303.94 0.312708 +305.05 100 +306.19 8.592677 +391.07 0.106049 +434.02 0.81576 +452.2 14.164321 +453.4 0.402442 +457.98 0.148196 +477.78 0.326304 +483.98 0.683879 +485.02 0.099251 +502.01 1.797392 + +# SampleName = Phosphatidylethanolamine 18:1-22:6 +# InChI = InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VPTWUJPVIKSANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.52 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.85 1.743906 +230.22 0.345623 +230.98 0.452643 +249.15 1.224594 +267.22 0.160531 +271.05 0.418432 +281.09 76.460784 +282.5 13.959139 +283.18 44.288885 +284.24 4.898375 +299.87 0.209655 +303.09 0.422818 +308.96 0.56405 +310.04 0.278955 +327.01 100 +328.06 5.693132 +460.06 2.998325 +463.12 0.136846 +478.02 50.539049 +479.2 2.547435 +506.05 1.226348 +507.2 0.14825 +523.94 4.408888 +525.02 0.448257 +714.26 0.757915 + +# SampleName = Phosphatidylethanolamine 18:2-18:2 +# InChI = InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39H,3-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b23-21-,24-22-,29-27-,30-28- +# InChIKey = WDBJINMJHHHMJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 738.51 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.46 5.348259 +279.19 100 +280.11 24.564677 +305.25 4.384328 +416.2 3.949005 +458.29 1.30597 +475.98 19.931592 +532.42 6.312189 +630.71 3.606965 +675.11 1.64801 +718.26 3.109453 + +# SampleName = Phosphatidylethanolamine 18:1-20:5 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = MQYQFMSHGWBKBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.03 3.912419 +257.1 15.577889 +279.11 15.470208 +280.51 10.050251 +281.27 63.496052 +282.26 3.804738 +300.99 100 +302.03 10.839914 +303.17 4.127782 +363.67 1.471644 +398.96 2.512563 +476.09 13.173008 +478.09 25.735822 +479.34 2.512563 +498.2 6.963388 +515.7 2.333094 +585.6 1.902369 +678.91 5.132807 +687.65 4.953338 +688.27 3.517588 + +# SampleName = Phosphatidylethanolamine 20:3-22:6 +# InChI = InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = LMXHYIDPXWFEQI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.52 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +249.19 4.679803 +283.18 23.399015 +283.95 10.46798 +305.22 92.241379 +306.03 10.529557 +327.18 100 +328.23 2.955665 +502.15 67.549261 +506.08 4.679803 +524.16 4.495074 +604.69 7.820197 +729.47 4.618227 +730.07 4.987685 +751.49 11.945813 +775.8 14.408867 +792.91 8.990148 + +# SampleName = Phosphatidylethanolamine 20:4-22:6 +# InChI = InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = QYRBWBWQALDZGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.51 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +249.29 1.81642 +259.01 3.632841 +281.35 1.259385 +283.04 47.105837 +284.43 11.140712 +303.08 100 +304.2 3.729717 +327.11 86.146767 +328.09 11.86728 +331.11 2.373456 +469.02 3.729717 +482.06 17.437636 +500.07 52.070719 +501.15 11.964156 +524.06 13.732139 +525.08 6.103173 +758.04 4.57738 +759.74 4.359409 +760.37 6.345362 +766.8 3.778155 +777.74 2.906273 +790.14 1.162509 + +# SampleName = Phosphatidylethanolamine 19:1-22:6 +# InChI = InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,32-35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-31,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,34-32-,35-33- +# InChIKey = ALIRENPDFGUYQE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.54 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.31 2.337258 +257.09 0.848338 +280.99 6.959834 +283.01 40.581717 +284.25 1.333102 +295.24 85.197368 +296.22 4.518698 +309.26 3.237535 +310.15 2.510388 +325.47 1.073407 +326.36 2.164127 +327.07 60.734072 +328.04 2.995152 +355.19 1.627424 +474.19 2.077562 +475.12 0.657895 +492.01 60.353186 +493.15 6.388504 +505.17 1.990997 +506.1 3.341413 +507.07 1.731302 +524.06 4.864958 +670.96 1.142659 +728.45 1.731302 +742.05 100 +742.74 2.57964 +749.36 2.025623 +758 6.059557 +759.12 0.934903 +765.58 2.354571 +783.76 2.908587 +784.98 2.700831 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:0 +# InChI = InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b36-33+ +# InChIKey = LGFRBARRRZCSBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 730.58 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +238.99 0.698591 +283.07 3.481247 +283.99 0.944464 +311.15 100 +312.2 10.74035 +403.38 0.663466 +407.08 0.401983 +415.83 0.24197 +417.2 0.308317 +418.11 4.199352 +436.17 11.626273 +437.31 2.509464 +438.65 0.288803 +565.1 0.24197 +594.89 0.288803 +600.2 0.460524 +640.81 0.733716 +648.14 1.404988 +648.77 0.835187 +669.99 0.374663 +671.96 0.593217 +694.58 1.604028 +695.33 0.702494 +731.26 0.589314 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = RKVZUTPSIGLURV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.18 1.114686 +234.29 0.047448 +239.2 0.131651 +245.15 0.063486 +247.08 0.122295 +259.2 0.094561 +261.16 0.043104 +274.69 0.03308 +283.38 0.077854 +287.06 3.883359 +287.72 0.157045 +305.2 1.127718 +306.38 0.07752 +313.47 0.146687 +315.2 0.040765 +329.21 0.298052 +331.09 100 +332.17 5.866137 +375.21 0.488177 +417.61 0.273325 +418.21 3.153934 +419.33 0.545314 +436.13 24.995573 +437.14 1.24333 +443.81 0.069835 +462.22 0.23657 +463.16 0.088881 +463.89 0.080527 +689.8 0.029738 + +# SampleName = Phosphatidylethanolamine 22:5-22:6 +# InChI = InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = IWZCRDQSSLJDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790220000535555 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.52 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.09 88.828502 +285.33 18.538647 +286.43 2.898551 +291.08 5.253623 +327.12 99.879227 +327.81 5.495169 +329.05 64.371981 +330.31 16.485507 +472.53 3.140097 +480.1 5.193237 +505.83 4.28744 +508.42 2.898551 +522.06 11.231884 +524.01 9.782609 +525.91 61.413043 +526.95 5.615942 +571 4.528986 +670.99 9.722222 +761.25 4.166667 +762.3 100 +784.12 5.253623 +805.68 10.688406 + +# SampleName = Phosphatidylethanolamine 22:4-20:4 +# InChI = InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22-24,27-30,33-36,45H,3-13,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = UBLNXNRMLGUFLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.229086000004827 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.53 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.1 9.363636 +286.3 2.840909 +287.94 4.227273 +303.09 100 +304.22 5.659091 +313.11 2.613636 +331.21 56.568182 +332.24 11.568182 +500.07 8.931818 +501.5 1.545455 +528.12 45.840909 +529.42 1.409091 +650.68 1.795455 +739.99 69.931818 +754.36 7.977273 + +# SampleName = Phosphatidylethanolamine 22:4-22:6 +# InChI = InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23-26,29-32,35-38,47H,3-5,7,9-11,13,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = UFXLSRZZVFZURD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.54 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.21 0.607441 +257.08 0.662663 +283.21 65.638158 +284.26 2.636847 +287.02 2.498792 +308.9 0.455581 +325.38 0.600538 +327.1 100 +328.15 6.882032 +331.23 85.732036 +332.24 3.554911 +416.99 0.911162 +454.37 1.780907 +467.07 0.296818 +505.67 0.987092 +506.28 0.386553 +509.97 6.088217 +510.6 0.255401 +524 8.593912 +526.5 0.683371 +528.12 74.087113 +529.28 7.489473 +739.71 0.407262 +750.2 1.905156 +764.16 52.633395 +781.25 3.044109 + +# SampleName = Phosphatidylethanolamine 16:0-18:3 +# InChI = InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,20,22,26,28,37H,3-14,16,18-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b17-15-,22-20-,28-26- +# InChIKey = BXKYCESYRFZXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 712.49 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +204.88 0.588273 +233.17 0.773707 +255.13 38.723704 +256.09 0.965535 +259.02 1.144574 +277.08 100 +278.21 3.785408 +282.16 1.560202 +434.14 1.253277 +434.87 0.230194 +452.1 23.927361 +453.08 2.50016 +454.13 0.645821 +474.08 1.18294 +550.99 0.594667 +623.84 0.511542 +625.75 0.65861 + +# SampleName = Phosphatidylethanolamine 24:4-22:6 +# InChI = InChI=1S/C51H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,25-28,31-34,37-40,49H,3-5,7,9-11,13,15-17,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,23-21-,27-26-,28-25-,33-31-,34-32-,39-37-,40-38- +# InChIKey = OYZJPILFCCHSQR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.57 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.19 46.246863 +303.18 1.505818 +327.17 100 +359.17 97.946612 +505.64 3.422313 +506.33 1.505818 +523.87 7.574721 +538.25 6.98152 +556.15 54.483231 +580.06 3.741729 +611.3 0.981063 +664.21 3.171344 +791.95 11.886836 +792.57 3.855807 +808.62 1.551449 +867.03 1.368925 + +# SampleName = Phosphatidylethanolamine 16:1-20:5 +# InChI = InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,27-30,39H,3-6,8,10-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,29-27-,30-28- +# InChIKey = ACLGJPXDLXCCME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.3711700000367273 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.48 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.08 82.30198 +257.1 12.066832 +278.98 10.086634 +301.13 100 +302.29 7.858911 +303.26 28.65099 +351.9 4.331683 +433.23 14.170792 +450.18 10.519802 +498 8.972772 +649.24 6.74505 +674.58 3.279703 +681.87 6.188119 + +# SampleName = Phosphatidylethanolamine 17:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- +# InChIKey = LUNHOOJLWJQRDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.52 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.01 6.336712 +260.18 1.223852 +264.75 0.210265 +269.11 38.093954 +270.21 3.822515 +285.19 0.0629 +301.11 0.309108 +303.04 100 +304.13 10.908633 +330.5 0.386385 +420.24 0.124003 +447.4 0.251599 +448.01 1.788153 +448.83 0.208468 +464.31 0.494213 +466.13 27.715477 +467.11 2.170944 +481.94 1.001006 +482.55 0.104234 +499.93 1.326289 +672.3 0.174322 +692.48 0.316296 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = NDDBMPXGHSKRHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255 0.96865 +256.02 0.182139 +265.21 0.367038 +281.14 41.966553 +282.12 4.696986 +307.14 100 +308.18 9.297384 +309.18 0.758914 +375.17 0.565736 +418.06 2.042168 +419.39 0.289767 +421.8 0.275969 +436.11 20.532068 +437.18 2.63826 +444.39 0.287007 +462.19 11.491335 +463.38 0.383596 +470.21 0.383596 +487.93 0.162822 +506.88 0.149023 +522.19 0.226294 +684.15 0.256651 + +# SampleName = Phosphatidylethanolamine 18:1-20:1 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- +# InChIKey = UVYKYAJJWJKGHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +260.95 0.640994 +281.08 31.482669 +282.23 6.75016 +283.28 0.335289 +309.17 100 +310.21 18.74661 +323.23 0.724816 +432.11 0.216952 +460.3 0.853015 +478.13 9.40782 +479.17 2.667521 +488.15 3.638874 +488.81 0.443765 +506.08 1.277057 +683.02 1.784922 +690.76 0.774124 +727.22 0.276121 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:5 +# InChI = InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = RPMVRPOBBVLOLS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.635726000107752 +# MSLevel = MS2 +# IonizedPrecursorMass = 720.50 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.14 3.080357 +257.09 48.482143 +258.99 2.946429 +301.15 100 +302.03 30.267857 +303.16 6.160714 +303.98 2.321429 +376.27 5.133929 +418.16 6.517857 +434.37 9.196429 +436.18 76.160714 +437.21 3.839286 +640.79 6.919643 +646.08 4.375 +720.06 8.258929 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:3 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ +# InChIKey = QUEBLWWLERMNAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +234.95 0.607387 +239.1 0.272431 +255.2 1.156715 +255.82 0.723505 +261.16 1.13885 +279.04 2.282167 +281.03 1.326426 +302.92 2.063329 +305.08 100 +306.17 9.910232 +375.23 0.147381 +418.24 1.411281 +419.4 0.857487 +436.17 19.181814 +437.12 2.751105 +439.07 0.272431 +460.19 1.79983 +462.12 0.451074 +640.75 0.285829 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:4 +# InChI = InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = QDRJMAHGAQYRIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.0143379998435194 +# MSLevel = MS2 +# IonizedPrecursorMass = 722.51 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +205.18 0.083242 +217.11 0.046385 +231.32 0.055662 +239.21 0.326448 +239.89 0.104554 +255.07 1.633746 +256.14 1.051805 +259.22 9.165375 +260.24 0.34776 +267.14 0.154198 +285.12 0.685491 +301.23 0.366565 +303.04 100 +304.03 2.287896 +375.07 0.201586 +376.45 0.066443 +391.19 0.130629 +418.13 6.659596 +419.09 0.074466 +436.13 36.560458 +437.13 1.137304 +465.27 0.11709 +481.42 0.257498 +721.88 0.050898 + +# SampleName = Phosphatidylethanolamine 18:0-22:5 +# InChI = InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = DPRXQVIZBLENFV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.87915000007888 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.55 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.22 43.468175 +284.39 9.859359 +285.18 30.491518 +286.15 2.073365 +310.93 4.451211 +329.1 100 +330.08 15.557489 +480.09 29.868059 +481.17 6.408583 +482.34 2.377845 +526.11 0.739452 +649.61 1.07293 +680.89 1.449906 +710.87 3.146295 +718.39 12.46919 + +# SampleName = Phosphatidylethanolamine 16:0-20:5 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- +# InChIKey = QLFZCNOCZYRVAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +218.8 0.1902 +223.03 0.432955 +229.32 0.367886 +254.99 57.547925 +256.57 11.772361 +257.17 16.472296 +258.29 0.305321 +265.24 0.523049 +282.95 1.21878 +301.07 100 +302.12 8.258672 +303.23 0.377897 +361.52 0.150158 +390.75 0.170179 +406.19 0.262776 +434.1 3.576255 +452.06 42.854998 +453.12 2.575204 +479.94 1.942039 +480.82 0.112618 +497.9 2.535162 +499.38 0.182692 + +# SampleName = Phosphatidylethanolamine 18:0-18:1 +# InChI = InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- +# InChIKey = YNUVHPZRNQDFHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 744.55 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.12 100 +282.24 6.047085 +283.19 32.961686 +284.2 1.352767 +309.1 0.308736 +419 0.274917 +459.98 0.217097 +462.2 1.230581 +463.51 0.116731 +478.05 1.98333 +480.04 15.154259 +481.14 1.834962 +563.38 0.064366 +566.53 0.063275 +579.49 0.283645 +658.92 0.149459 +680.75 0.401466 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-24:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h20-21,23-24,26,28,32,34,37,40,44H,3-19,22,25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b21-20-,24-23-,28-26-,34-32-,40-37+ +# InChIKey = CXLQRZCNUQQELB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.58 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +230.11 1.14385 +284.26 0.600883 +289.42 0.564685 +305.23 4.213422 +305.89 1.049736 +307.03 0.738435 +331.32 1.744733 +333.11 100 +334.24 13.697242 +335.39 1.216246 +358.13 0.477811 +401.08 0.441613 +444.05 3.482227 +445.16 1.549265 +462.16 15.022081 +463.31 1.418953 +465.32 0.369217 +466.58 1.122131 +605.35 1.230725 +628.67 0.354738 +664.28 0.65156 +704.31 3.605299 +718.18 0.441613 + +# SampleName = Phosphatidylethanolamine alkenyl 17:0-22:4 +# InChI = InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,21-22,25,27,31,33,36,39,43H,3-16,18,20,23-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b19-17-,22-21-,27-25-,33-31-,39-36+ +# InChIKey = HYJDBLFZSYMOCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03546999994341604 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.56 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +287.27 1.463988 +331.19 100 +332.15 13.50716 +432.16 6.75358 +433.06 1.506732 +437.25 0.523616 +450.19 29.033982 +451.34 7.245138 +452.48 1.795255 +639.44 1.410558 +725.84 0.587732 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:6 +# InChI = InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = WVGALBKSWOUIEZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.014337999957206 +# MSLevel = MS2 +# IonizedPrecursorMass = 746.51 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +212.5 0.212787 +228.96 1.56283 +230.15 0.394896 +239.18 0.350728 +241.19 0.138377 +249.05 0.426444 +255.11 3.995083 +281.16 9.091087 +283.15 55.415511 +284.21 2.90417 +307.05 0.114879 +309.12 1.002361 +325.26 0.166444 +327.08 100 +327.96 7.298935 +375.07 0.842879 +391 1.906161 +418.18 10.464628 +419.28 1.461005 +436.1 78.343396 +437.04 7.829161 +464.99 1.071549 +483.05 1.435549 +491.11 0.289373 +505.96 0.28154 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-16:0 +# InChI = InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+ +# InChIKey = HEASGCOZOMIKFU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 702.54 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.21 100 +256.29 4.304828 +282.17 1.977894 +283.17 82.242583 +284.18 12.289122 +318.53 0.69808 +402.66 1.367074 +417.24 1.716114 +418.14 4.988365 +419.37 0.78534 +420.39 2.239674 +436.41 11.634671 +437.27 3.839442 +438.24 2.108784 +445.98 4.406632 +446.62 1.847004 +464.25 10.558464 +593.77 2.835951 +619.62 2.603258 +628.66 1.643397 + +# SampleName = Phosphatidylethanolamine 18:0-18:2 +# InChI = InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- +# InChIKey = CJVLBVKIFVTUPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 290.7709140000634 +# MSLevel = MS2 +# IonizedPrecursorMass = 742.83 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.08 0.038945 +261.1 0.332445 +265.32 0.157438 +279.02 100 +280.09 12.158063 +280.96 0.092433 +283.05 32.703484 +284.12 5.570164 +307.03 0.094482 +392.65 0.056123 +406.01 0.036602 +414.92 0.036602 +437.26 0.124545 +458.08 1.171659 +458.76 0.032503 +462.21 1.58541 +463.06 0.260705 +475.33 0.031624 +476.14 1.52304 +476.76 0.023425 +480.12 13.782613 +481.18 1.850995 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:1 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ +# InChIKey = GJEZRMBBMQUCBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +268.38 0.050491 +281.1 100 +282.08 5.799323 +283.07 0.040393 +309.26 1.38959 +310.26 0.140409 +403.23 0.232476 +418.25 0.104528 +446.11 3.571252 +446.94 0.318848 +447.7 0.079175 +464.2 18.929795 +465.18 1.570608 + +# SampleName = Phosphatidylethanolamine 18:0-20:3 +# InChI = InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- +# InChIKey = BDESLISUEJTDHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.87915000007888 +# MSLevel = MS2 +# IonizedPrecursorMass = 768.55 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.08 0.433807 +270.39 0.044102 +283.09 35.745211 +284.13 2.686382 +285.08 0.17259 +287.24 0.156052 +288.83 0.1569 +302.9 0.555087 +305.05 100 +306.1 8.067628 +406.14 0.07845 +462.09 1.3786 +480.05 16.386296 +480.86 0.616151 +483.96 0.512257 +485.11 0.159444 +502.09 1.350612 +503.37 0.061064 +587.55 0.089051 +708.31 0.270546 +753.47 0.061064 + +# SampleName = Phosphatidylethanolamine 18:1-22:6 +# InChI = InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VPTWUJPVIKSANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 316.42097800011015 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.84 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.01 1.090624 +229.69 0.192463 +247.2 0.212293 +249.13 0.951526 +254.97 0.123351 +281.09 97.906527 +282.42 18.572974 +283.12 39.648842 +284.11 7.520056 +291.28 0.368304 +309.15 0.598093 +327.05 100 +328.04 20.053773 +403.78 0.290444 +417.45 0.188964 +460.02 3.741365 +461.14 0.507986 +478.03 55.961251 +479.13 8.910164 +506.04 0.414962 +506.99 0.148138 +524.01 3.443047 +524.75 0.48524 +714.64 0.118686 +728.06 0.150471 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:0 +# InChI = InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+ +# InChIKey = ALJUYAAJNSNTHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.085278000071412 +# MSLevel = MS2 +# IonizedPrecursorMass = 758.61 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +239.04 0.41113 +267.18 0.971761 +311.21 100 +312.27 13.471761 +325.33 0.494186 +339.19 12.620432 +340.29 0.718439 +403.31 0.531561 +416.21 0.656146 +418.09 0.527409 +418.98 0.195183 +436.31 0.73505 +436.94 0.265781 +446.36 5.469269 +464.18 14.784053 +465.25 2.425249 +623.12 1.254153 +668.58 1.009136 +675.1 0.369601 +676.32 0.83887 +714.11 0.336379 +720.43 0.245017 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = RZZGAMUARHRLJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +216.77 0.295579 +233 0.136198 +255.17 0.566527 +256.2 0.143443 +259.05 7.098251 +260.04 0.546242 +267.31 0.291233 +283.21 1.199704 +284.18 0.144892 +285.23 0.491183 +291.91 0.118811 +303.14 100 +304.17 7.877769 +331.12 1.437327 +332.25 0.139096 +403.2 0.257907 +404.37 0.078242 +418.87 0.162279 +437.61 0.118811 +446.2 5.985482 +447.14 0.678094 +461.9 0.070997 +464.17 45.642378 +465.26 5.427648 +481.88 0.289784 +600.42 0.24052 +708.25 0.111567 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:5 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = UZKXXUJVNWVEAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.1 45.435244 +281.29 2.335456 +283.04 10.031847 +284.37 3.105096 +301.08 100 +302.04 20.249469 +303.18 7.165605 +328.11 1.141189 +330.02 3.582803 +398.6 4.962845 +418.82 5.705945 +437.26 4.697452 +437.99 1.433121 +445.04 1.884289 +446.04 11.119958 +462.27 1.725053 +464.21 64.968153 +465.14 7.616773 +705.58 3.131635 +714.59 2.57431 +716.88 1.910828 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:2 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h24,26,30,32,35,38,42H,3-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30-,38-35+ +# InChIKey = PWKATOOFMDDUBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.06 0.772061 +304.59 0.570027 +305.21 0.533949 +307.16 100 +308.19 15.109315 +309.26 11.075835 +334.7 0.367992 +335.39 5.440508 +336.12 0.692691 +436.57 0.295837 +443.92 2.965582 +446.09 3.889169 +447.38 0.649398 +448.19 0.367992 +462.35 2.929504 +464.14 17.043077 +465.54 2.705823 +471.18 0.858648 +637.46 1.219424 +706.93 1.269933 +717.8 3.059384 +719.19 0.454578 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:1 +# InChI = InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h32,34,37,40,44H,3-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b34-32-,40-37+ +# InChIKey = MIKCEBQQTIVKSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5647859998798594 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.62 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.11 0.276285 +264.34 0.537499 +281.31 0.163259 +282.14 0.276285 +283.13 0.178329 +337.11 100 +338.2 19.520772 +351.48 0.291355 +352.3 0.361682 +365.2 23.996584 +366.18 3.960918 +391.06 0.193399 +417.99 0.482242 +436.24 1.517054 +446.19 2.30321 +449.13 0.487266 +464.22 18.480936 +465.17 2.343397 +531.06 0.135631 +546.63 0.334053 +559.32 0.349123 +619.62 0.178329 +620.52 0.278796 +674.81 0.349123 +694.43 0.334053 +701.57 1.04737 +702.23 0.394334 +720.66 0.306425 +727.46 0.193399 +741.61 0.246145 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:3 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h22-23,26,28,32,34,37,40,44H,3-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b23-22-,28-26-,34-32-,40-37+ +# InChIKey = VBVLUHGCJVMQFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +268.56 1.159988 +289.5 1.657126 +303.91 3.630612 +331.05 7.487195 +333.1 100 +334.16 14.94426 +337.19 2.259717 +361.18 3.148539 +403.21 1.913227 +418.63 0.798433 +446.12 3.977102 +462.45 2.169328 +464.22 21.015366 +464.88 2.139199 +493.12 3.269057 +720.55 1.73245 +728.84 1.491413 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-18:1 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ +# InChIKey = IEKMVBFEEDNXGT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.1 0.032076 +265.05 0.144498 +281.09 100 +282.17 2.527997 +295.39 0.060104 +309 0.187786 +401.27 0.364672 +418.75 0.025744 +444.14 3.923154 +444.86 0.081799 +460.26 0.096125 +462.1 17.520128 +463.13 1.574743 +683.17 0.072664 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-20:4 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ +# InChIKey = YJPYELPDWSEQHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +213.25 0.143447 +219.19 0.079402 +232.82 0.222195 +259.13 9.484801 +260.15 0.172855 +265.14 0.066332 +267.07 0.078095 +283.23 0.158478 +284.6 0.311727 +285.27 0.418577 +303.07 100 +304.18 5.52907 +305.21 0.116326 +328.27 0.033003 +329.1 0.178083 +331.22 0.155537 +401.12 0.524446 +402.26 0.166973 +419.11 0.5019 +436.17 0.088878 +437.23 0.222849 +444.1 7.150116 +445.24 0.550914 +462.11 40.858132 +463.21 2.873182 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:6 +# InChI = InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = MEWSEYMCACAAEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 772.53 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +226.94 0.184098 +228.95 1.61456 +230.2 0.305944 +239.17 0.135239 +249.13 0.597935 +263.03 0.130712 +267.87 0.190212 +281.04 1.456921 +283.1 53.192463 +284.22 5.688339 +307.3 0.216858 +309.33 0.684081 +310.35 0.653141 +327.02 100 +328.03 9.042898 +401.11 0.866639 +402.04 0.43927 +444.2 11.098408 +445.17 1.364709 +462.15 86.384087 +463.29 6.959855 +508.79 0.225678 +737.27 0.169445 + +# SampleName = Phosphatidylethanolamine 18:3-22:6 +# InChI = InChI=1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-15,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = QHBRBPVFJNFNGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.49 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.99 9.296218 +259.22 4.569328 +277.16 58.613445 +278.09 2.521008 +283.15 14.128151 +284.26 7.30042 +301.13 10.556723 +302.86 27.415966 +303.52 3.046218 +304.21 5.462185 +327.09 100 +328.44 4.569328 +456.09 8.823529 +474.11 98.476891 +475.3 4.201681 +497.94 4.569328 +500.09 13.918067 +585.18 3.676471 +606.57 4.569328 +679.55 3.728992 +702.41 7.773109 +723.03 12.027311 + +# SampleName = Phosphatidylethanolamine 18:2-22:6 +# InChI = InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = UWCJYOTVTHYMRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -26017.92895799997 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.49 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.31 2.255639 +257.2 13.969133 +258.22 1.483973 +259.22 6.905421 +260.11 2.334784 +277.08 25.286901 +277.96 7.281361 +279.04 59.794222 +283.26 2.334784 +301.11 100 +302.24 11.4167 +303.12 45.76573 +304.12 6.667986 +420.17 1.780768 +456.15 0.870598 +457.98 3.680253 +474.22 11.772853 +474.85 3.48239 +476.12 45.409577 +477 1.246537 +498.15 6.232687 +674.86 1.543332 +695.97 3.363672 +700.25 2.493075 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = GZMXKUALKXYCMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.58 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.11 0.603332 +234.08 0.152408 +257.22 0.075111 +267.04 0.741335 +285.2 0.036398 +286.51 0.175045 +287.16 3.852011 +288.17 0.676642 +295.33 0.081799 +309.04 0.075754 +313.13 0.454782 +314.25 0.25157 +329.18 0.304045 +331.14 100 +332.2 14.535649 +403.13 0.64063 +404.36 0.040771 +446.2 6.485912 +447.3 1.017342 +464.2 29.44904 +465.19 3.190803 +466.01 0.032154 +509.86 0.036912 +688.92 0.055819 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:2 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h26,28,31-34,37,40,44H,3-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b28-26-,33-31-,34-32-,40-37+ +# InChIKey = AINWEGSZBADWKE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +265.15 0.331373 +281.32 0.340708 +283.16 0.854102 +287.43 0.900775 +288.49 0.317371 +307.15 0.494726 +309.15 4.667227 +310.1 0.793429 +315.03 0.784094 +318.12 0.728087 +324.96 0.835434 +329.28 0.704751 +331.07 5.58667 +332.26 9.927191 +333.27 2.025576 +335.16 100 +336.26 21.702604 +359.14 0.644077 +359.9 1.465509 +401.28 1.073462 +438.32 0.224027 +444.14 3.556427 +444.83 0.658079 +447.12 0.676748 +462.23 22.608046 +463.36 3.360403 +464.27 2.226267 +465.44 3.276393 +466.17 1.02679 +470.01 0.275366 +480.71 0.513395 +488.11 0.784094 +491.77 0.224027 +600.12 0.410716 +618.35 3.299729 +662.47 0.728087 +690.26 0.224027 +718.05 0.47139 +719.55 1.53085 +720.52 0.863437 +760.87 0.592738 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-24:4 +# InChI = InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,33-36,39,42,46H,3-20,23,26-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,35-33-,36-34-,42-39+ +# InChIKey = CGXFPCHJSFOKMF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.59 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.95 0.873603 +315.06 2.691642 +335.58 1.188415 +359.17 100 +360.11 26.45207 +360.76 0.543051 +400.81 0.448607 +444.16 6.288368 +445.17 0.849992 +462.06 12.450811 +462.75 1.196285 +495 0.849992 +499.91 0.653235 +538.08 0.480088 +713.92 0.944436 +730.23 23.414135 +730.84 0.102314 +804.58 0.684716 + +# SampleName = Phosphatidylethanolamine alkenyl 19:0-20:4 +# InChI = InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,36,39,43H,3-12,14,16-18,20,22-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b15-13-,21-19-,27-25-,33-31-,39-36+ +# InChIKey = OVZSKAHQJGVGGL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03546999994341604 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.56 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.14 9.670487 +260.1 4.333811 +281.28 2.113181 +303.1 100 +304.12 5.945559 +461.16 3.187679 +478.04 33.058739 +479.22 33.918338 +681.02 2.936963 +705.12 4.799427 +732.38 10.06447 + +# SampleName = Phosphatidylethanolamine alkenyl 20:0-22:6 +# InChI = InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ +# InChIKey = GWWKPJFGKBNJDJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.58 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.21 3.320631 +254.91 2.2319 +281.1 2.794411 +283.05 77.372528 +284.05 6.20577 +296.24 2.75812 +327.15 100 +328.1 9.199782 +474.02 3.864997 +475.54 1.977862 +492.22 99.546362 +493.15 13.990201 +506.39 3.012158 +659.72 0.961713 +698.47 2.413355 +701.32 3.538378 +716.09 3.012158 +717.98 2.104881 +719.26 10.179641 +720.21 6.8953 +720.81 2.014154 +765.93 1.996008 +783.6 3.647251 + +# SampleName = Phosphatidylethanolamine 20:0-20:3 +# InChI = InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,28,32,34,43H,3-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-20-,28-26-,34-32- +# InChIKey = FJLSFWWSNVGVIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.820722000114074 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.59 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +305.12 100 +306.2 16.257204 +311.16 64.088565 +312.09 6.672733 +394.55 2.51744 +508.15 16.742493 +632.44 3.306036 +654.53 1.51653 +709.18 2.365787 +714.58 5.307856 +731.64 7.127692 +736.35 3.488019 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-20:0 +# InChI = InChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40H,3-39,42H2,1-2H3,(H,44,45) +# InChIKey = HPGJUDXZGAWGNA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 732.59 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101010011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.08 9.230373 +255.92 0.915302 +257.04 1.495423 +283.31 2.913497 +284.23 1.495423 +311.14 100 +312.22 12.363027 +392 0.773495 +420.11 4.756994 +438.32 10.583989 +439.37 4.009282 +466.46 0.915302 +468.59 1.650122 +494.19 1.637231 +568.28 4.821452 +612.31 0.773495 +650.45 10.790254 +672.38 6.252417 +689.56 1.211809 +696.15 4.589403 +731.67 1.366508 + +# SampleName = Phosphatidylethanolamine 20:2-22:6 +# InChI = InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = BSGJBDYIUVDIRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.54 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.38 1.710297 +283.23 11.657941 +284.28 4.363002 +307.17 86.945899 +308.25 9.528796 +327.09 100 +328.08 15.602094 +375.69 2.303665 +486.25 4.013962 +504.2 46.352531 +505.25 4.048866 +506.17 4.048866 +523.98 3.874346 +727.13 3.769634 +740.06 44.572426 +754.34 4.78185 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-18:1 +# InChI = InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,38H,3-25,27,29-37,40H2,1-2H3,(H,42,43)/b28-26- +# InChIKey = XDIGIEOFWXOONN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 702.54 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.03 2.719499 +254.18 2.585264 +255.13 14.760863 +256.08 1.397037 +281.09 100 +282.21 13.219648 +283.28 2.600179 +284.27 1.844486 +285.28 0.35796 +377.23 1.103709 +416.68 0.994332 +419.38 3.286268 +420.15 2.043353 +421.02 0.646316 +438.22 29.874714 +439.29 3.514965 +464.15 3.599483 +465.16 2.192503 +466.16 0.402705 +684.89 0.273441 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-22:6 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30- +# InChIKey = JJMPYAHUHHQAJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +221.39 0.322695 +229.05 2.104146 +235.4 0.503934 +241.03 0.225444 +245.28 0.472991 +249.07 1.617894 +250.34 1.343825 +258.85 1.02113 +259.61 0.583503 +270.99 0.176819 +281.24 0.366899 +283.11 69.485457 +284.14 2.855627 +285.21 5.366457 +286.16 1.334984 +303.06 20.665724 +304.31 2.068783 +309.37 1.034391 +311.25 0.287331 +325.2 0.583503 +327.08 96.149766 +328.21 13.336575 +329.08 54.690125 +330.17 7.413138 +375.25 0.671912 +377.16 3.642472 +418.32 4.36743 +419.2 1.410132 +420.15 14.897003 +421.39 1.268677 +436.12 16.930422 +437.16 2.201397 +438.19 100 +439.1 11.550703 +444.21 1.379188 +462.08 5.755459 +463.25 0.817788 +482.08 0.521616 +528.29 0.424366 +673.14 0.37132 +674.08 4.73875 +709.49 0.300592 +715.36 0.358059 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-16:0 +# InChI = InChI=1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43) +# InChIKey = FENSRZKRANTRCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 704.56 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101010011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.01 100 +256.03 13.303939 +282.26 0.690118 +283.1 4.768523 +284.19 0.929742 +390.84 1.54318 +393.21 0.412154 +405.24 1.087894 +438.28 1.830729 +439.28 1.69654 +448.11 5.798907 +448.77 0.225247 +466.22 26.564746 +467.2 1.63903 +580.91 1.035177 +614.43 0.273172 +615.16 0.503211 +644.3 3.196588 +668.1 1.538388 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-18:1 +# InChI = InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,42H2,1-2H3,(H,44,45)/b30-28- +# InChIKey = LULOMARGYGRZLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 730.57 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.34 0.711761 +281.11 100 +282.21 13.465356 +309.12 5.403573 +310.2 0.677868 +323.28 0.261463 +406.33 0.261463 +420.12 0.290515 +437.83 1.510676 +438.62 0.508401 +448.18 1.95129 +466.2 25.095628 +467.26 3.481334 +694.4 0.721445 +731.37 0.314724 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-22:4 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,42H,3-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30- +# InChIKey = LGZPAQOAFXJDTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.21 0.539749 +244.85 1.148894 +271.13 1.457321 +277.96 0.44722 +283.31 0.277585 +287.05 2.297787 +288.21 0.385535 +304.04 0.801912 +305.31 1.565271 +307.23 22.214512 +308.23 2.305498 +312.07 0.593723 +313.33 0.956126 +315.36 0.277585 +331.11 100 +332.12 18.019894 +401.01 0.932994 +420.03 0.316138 +421.04 3.084278 +438.1 25.144576 +439.27 5.736757 +462.2 1.973938 +489.02 0.67083 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:4 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- +# InChIKey = DTYWTGFWGGLGBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +231.17 0.400364 +259.03 10.741583 +284.89 0.295723 +285.64 0.814377 +301.15 0.941765 +303.02 100 +304.08 9.986351 +307.02 2.170155 +331.02 0.245678 +333.14 7.479527 +404.92 2.079163 +435.83 0.21838 +448.15 8.157416 +449.06 1.351228 +462.61 0.450409 +463.96 1.715196 +466.13 53.603276 +467.16 13.680619 +628.88 0.737034 +670.4 0.682439 +692.33 1.537762 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:5 +# InChI = InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = RPMVRPOBBVLOLS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.635726000107752 +# MSLevel = MS2 +# IonizedPrecursorMass = 720.50 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +202.93 0.780514 +205.08 1.830171 +240.17 1.762885 +255.6 1.3188 +257.07 28.717535 +258.4 4.481227 +283.42 2.354999 +301.16 100 +302.07 6.472884 +303.57 10.052483 +304.28 1.0362 +374.89 2.018571 +415.91 1.211143 +418.08 9.568026 +419.23 2.018571 +436.11 67.339524 +437.07 6.378684 +480.03 1.009285 +486.96 1.897457 +598.5 1.453371 +618.02 0.484457 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = RZZGAMUARHRLJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +217.04 0.16818 +255.13 0.326595 +259.15 9.610147 +260.11 0.860432 +267.02 0.849582 +269.13 0.14865 +283.19 0.602194 +285.24 0.387357 +303.05 100 +304.13 6.575307 +328.25 0.073782 +391.24 0.189881 +403.21 0.14648 +446.15 8.053123 +447.2 0.440524 +464.18 41.19115 +465.21 4.097089 +665 0.104163 +706.97 0.048827 + +# SampleName = Phosphatidylethanolamine alkyl 18:2-22:1 +# InChI = InChI=1S/C45H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h25,27,31-34,44H,3-24,26,28-30,35-43,46H2,1-2H3,(H,48,49)/b27-25-,33-31-,34-32- +# InChIKey = KGHOAIAMMAXYFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.085278000071412 +# MSLevel = MS2 +# IonizedPrecursorMass = 782.61 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.06 0.661037 +253.95 0.054914 +265.14 0.101539 +281.18 12.194996 +282.09 0.783298 +309.07 3.697871 +310.39 0.321194 +333.1 1.502357 +334.35 0.113972 +335.4 0.077708 +337.16 100 +338.18 13.030099 +339.14 0.522199 +340.35 0.080816 +363.28 14.015438 +364.19 2.251464 +365.23 0.51909 +375.21 0.083925 +400.46 0.202041 +401.21 0.51391 +418 0.118116 +427.34 0.083925 +436.19 1.828731 +437.28 0.197897 +444.13 2.739471 +445.24 0.469357 +448.37 0.06113 +462.15 12.982438 +463.23 1.390457 +466.14 0.267316 +467.12 0.067347 +472.29 0.144019 +490.14 0.974978 +490.77 0.02383 +500.14 0.680723 +501.08 0.097394 +515.06 0.207222 +518.16 3.534166 +519.34 0.265244 +546.3 0.213438 +616.71 0.090141 +618.25 0.193752 +620.34 3.475107 +621.28 0.148163 +694.83 0.230016 +699.79 0.142983 +700.76 0.150236 +722.07 0.543957 +722.79 0.101539 +744.81 0.05595 +781.76 0.1865 + +# SampleName = Phosphatidylglyceride 18:0-20:4 +# InChI = InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41-42,45-46H,3-12,14,16-18,21-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = ZLCQYNUSDYQZNJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809358000012253 +# MSLevel = MS2 +# IonizedPrecursorMass = 797.53 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +226.77 1.845077 +259.11 4.914904 +259.96 2.36997 +283.08 55.145538 +284.16 6.521393 +303.11 100 +304.11 18.084937 +327.38 0.811198 +419.14 8.032448 +420.2 3.499284 +438.94 2.195006 +493.01 4.66041 +511.08 26.817242 +511.71 3.849213 +512.71 10.322889 +531.17 1.479243 +710.24 2.481311 +714.01 1.972324 +715.29 3.912836 +723.09 1.622395 +732.76 3.769683 +751.2 1.161126 +753.54 1.558772 + +# SampleName = Phosphatidylethanolamine lyso 16:0 +# InChI = InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) +# InChIKey = CKPBBEOJHAPPBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.28 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +139.92 0.090755 +152.99 0.266643 +195.87 2.071303 +213.9 1.248082 +221.68 0.061842 +245.9 0.070676 +255.01 100 +255.67 0.114046 +279.17 0.077905 +390.91 0.216848 +409.18 0.039354 +409.99 0.118865 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:1 +# InChI = InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h30,32,42H,3-29,31,33-41,44H2,1-2H3,(H,46,47)/b32-30- +# InChIKey = WLQZPEPFGFEUCQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.085278000071412 +# MSLevel = MS2 +# IonizedPrecursorMass = 758.61 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.14 6.178868 +282.16 7.782198 +283.24 0.938737 +309.07 100 +310.12 16.92035 +311.09 13.077711 +312.16 3.481728 +313.19 0.201224 +337.21 4.968755 +338.4 0.502137 +339.11 0.089535 +405.24 0.601826 +436.31 0.155072 +438.11 0.737513 +439.05 0.323989 +446.13 1.02735 +447.53 0.373834 +448.22 2.719293 +449.2 0.265837 +462.13 0.12738 +463.15 0.443985 +464.12 4.144475 +465.09 1.408568 +466.14 19.994093 +467.22 3.144817 +475.54 0.383064 +492.23 1.222112 +493.11 1.175037 +494.27 0.298144 +537.34 0.21507 +666.2 0.210454 +674.77 0.053537 +697.73 0.119073 +698.61 0.06369 +701.8 0.100612 +715.51 0.090458 +722.49 0.223377 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:1 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ +# InChIKey = GJEZRMBBMQUCBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.14 100 +282.2 25.458521 +446.25 4.700595 +459.88 0.728774 +464.23 16.73752 +465.17 2.332078 +615.38 1.627596 +645.63 0.522288 +668.51 1.42111 +670.56 1.603304 + +# SampleName = Phosphatidylethanolamine lyso 18:1 +# InChI = InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- +# InChIKey = FEVAUEZKXSRQPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 478.29 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +152.86 0.125726 +195.88 0.234263 +213.87 1.994922 +259.17 0.161578 +274.91 0.061881 +281.1 100 +300.55 0.054514 +303.01 1.485632 +304.37 0.067283 +392.72 0.021118 +406 0.050094 +417.26 0.084472 +417.91 0.032905 +419.87 0.049603 +446.06 0.160596 + +# SampleName = Phosphatidylethanolamine alkyl 18:1-20:1 +# InChI = InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,42H,3-28,33-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30- +# InChIKey = MECYDABSYWGKLH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.59 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +309.05 100 +310.22 16.660071 +311.1 1.341072 +336.23 0.351757 +337.21 0.237436 +340.32 0.426505 +402.2 0.773864 +404.38 0.44849 +417.02 0.848613 +446.25 0.725498 +447.24 0.729895 +464.15 22.393704 +465.22 5.082883 +502.05 0.382535 +678.74 0.290199 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:0 +# InChI = InChI=1S/C43H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h42H,3-41,44H2,1-2H3,(H,46,47) +# InChIKey = CBAHOKDELPGZAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5647859998798594 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.62 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101010011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.36 1.165964 +311.12 100 +312.28 6.127512 +339.25 24.460432 +340.14 3.597122 +418.16 2.30712 +439.32 5.507318 +466.23 29.173902 +494.13 1.587695 +500.36 2.704044 +593.77 2.009427 +619.07 4.663855 +641.62 3.299429 +673.2 8.509055 +674.22 3.870007 +677.39 4.564624 +688.26 1.339618 +700.31 14.611759 +700.91 1.438849 +740.69 1.017117 +743.67 2.753659 +761.42 4.018854 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-22:6 +# InChI = InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32- +# InChIKey = CFLIAMAPAOTPGM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.04 1.695007 +229.79 0.40886 +231.02 0.365537 +241.08 0.435936 +249.01 1.343009 +251.05 0.157045 +255.03 0.923319 +259.23 0.452182 +267.08 0.240983 +268.13 0.197661 +274.19 0.205784 +283.06 49.84837 +284.05 5.729449 +285.1 10.952561 +286.05 1.221163 +290.04 0.108307 +308.84 0.917903 +311.02 0.25723 +327.07 77.76454 +328.13 16.922994 +329.11 93.355356 +330.13 6.866674 +331.14 0.246399 +332.15 0.601105 +375.1 0.111015 +403.35 1.759991 +405.14 0.768981 +406.09 0.926026 +421.19 0.481967 +435.99 0.522582 +444.06 0.568613 +446.18 6.449691 +447.16 2.409834 +448.16 9.901982 +449.33 1.719376 +462.54 0.37366 +464.15 48.137117 +466.15 100 +467.25 13.294704 +519.67 0.181414 +686.96 0.292429 +687.91 0.530705 +688.99 0.243691 +702.09 78.901765 +702.76 0.41969 +707.91 0.243691 + +# SampleName = Phosphatidylethanolamine lyso 20:1 +# InChI = InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- +# InChIKey = URXPORXPKXWHEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.213570000023537 +# MSLevel = MS2 +# IonizedPrecursorMass = 506.32 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +213.83 6.11305 +281.02 1.758548 +309.06 100 +310.32 3.279833 +349.21 1.535241 +392.05 1.200279 +405.15 2.595953 +408.51 2.568039 +444.06 1.088625 + +# SampleName = Phosphatidylethanolamine lyso 20:4 +# InChI = InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- +# InChIKey = SOFGMCJQWLTKCE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.736622000009902 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.28 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +162.95 0.118091 +178.94 0.084213 +205.02 1.370632 +214 2.121769 +259.14 8.436744 +275.38 0.097764 +285.13 0.404607 +301.14 0.062917 +303.06 100 +304.12 0.63111 +358 0.111315 +358.63 0.356209 +359.3 0.133579 +418.9 0.053238 +438.1 0.062917 +452.86 0.046462 +469.08 0.13745 +473.08 0.05711 +486.12 0.178105 +514.61 0.062917 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = QBAQUPWJTLVJBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999868844 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.09 0.497426 +279.19 100 +280.15 10.214587 +446.14 0.56105 +447.23 2.007057 +460.6 0.497426 +464.14 18.184973 +465.27 0.601539 +488.78 0.56105 +520.92 0.751923 +669.15 0.827116 +694.42 2.319394 + +# SampleName = Phosphatidylethanolamine lyso 18:0 +# InChI = InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) +# InChIKey = KIHAGWUUUHJRMS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.4364939999845774 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.31 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +139.91 0.123738 +152.92 0.202986 +195.98 1.844952 +213.95 1.579401 +230.93 0.052137 +255.23 0.08898 +280.94 0.045185 +283.06 100 +284.05 1.297862 +302.29 0.056308 +355.24 0.060479 +393.59 0.123043 +415.59 0.075772 +419.08 0.267636 +420.11 0.040319 +460.48 0.125129 + +# SampleName = Phosphatidylethanolamine lyso 22:4 +# InChI = InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h9-10,12-13,15-16,18-19,26,29H,2-8,11,14,17,20-25,28H2,1H3,(H,31,32)/b10-9-,13-12-,16-15-,19-18- +# InChIKey = FGMFOVUNMMIBGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.4364940000414208 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.31 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +213.96 1.341925 +232.9 0.293878 +263.36 0.35407 +287.14 5.650958 +302.72 0.25139 +304.76 0.311582 +331.09 100 +332.1 10.629182 +341.86 0.191198 +412.15 0.346989 +426.6 0.332826 +445.32 0.754169 +446.29 1.809298 +447.05 3.710654 +472.21 0.233686 +486.71 0.25139 +490.45 0.502779 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:0 +# InChI = InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ +# InChIKey = RGAPGIRIYHJSJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.6488859999840315 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.31 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +139.84 9.005515 +152.84 1.128921 +165.68 1.318511 +195.86 100 +197.06 2.007928 +265.14 1.180627 +267.1 25.336091 +268.04 1.835574 +361.72 0.637711 +365.71 1.465012 +366.46 0.637711 +382.74 0.749741 +403.05 80.851431 +404.11 11.340917 +407.11 1.128921 +417.07 0.79283 +421.56 0.551534 +444.08 1.792485 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:1 +# InChI = InChI=1S/C23H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h14-15,17,19,23,25H,2-13,16,18,20-22,24H2,1H3,(H,26,27)/b15-14-,19-17+ +# InChIKey = KBMHJSYYECHZKI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.0011780000240833 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.30 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +134.72 0.532428 +139.27 0.220315 +139.88 5.815395 +152.9 1.032726 +165.72 0.353422 +195.83 100 +196.71 0.371781 +260.84 0.403911 +265.16 21.02171 +266.1 0.881259 +284.82 0.353422 +313.74 0.573737 +359 0.509478 +401.16 61.678983 +402.15 10.015147 +419.13 4.071235 +435.09 0.922569 +447.04 0.403911 + +# SampleName = Phosphatidylglyceride 20:4-22:6 +# InChI = InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = WAHLPBOVXFIGAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 841.50 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +259.4 2.063202 +268.24 2.063202 +283.07 20.971533 +284.07 4.857665 +285.3 3.26456 +303.08 100 +304.2 12.300862 +314.13 2.063202 +327.13 39.253069 +333.51 5.458344 +439.09 2.637764 +530.78 10.968921 +536.99 2.428833 +664.06 2.115435 +665.19 2.063202 +672.91 2.507182 +678.8 7.887177 +781.81 5.275529 + +# SampleName = Phosphatidylglyceride 22:6-22:4 +# InChI = InChI=1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,12,14-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = NKQMVGLKBUHTCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 6.190641999978652 +# MSLevel = MS2 +# IonizedPrecursorMass = 869.54 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +327.34 100 +331.33 48.044693 +541.38 79.050279 +809.14 46.927374 +829.55 79.050279 +869.43 59.217877 + +# SampleName = Phosphatidylglyceride 16:0-20:4 +# InChI = InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39-40,43-44H,3-12,14,16-17,20-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = UAEIOGMLUFANFU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 769.50 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +234.84 0.406601 +249.17 1.722076 +255.13 24.850514 +256.03 4.329108 +259.06 1.973212 +283.16 14.781153 +303.09 100 +304.16 9.87802 +326.45 1.57857 +327.25 13.824444 +368.52 1.183927 +388.88 2.391772 +390.97 9.997608 +391.98 4.663956 +439.15 5.608706 +440.23 1.47094 +441.72 1.518775 +460.03 9.698637 +465.07 6.338197 +466.03 0.83712 +483.03 15.570438 +484.11 5.178187 +505.99 1.494858 +512.91 2.487443 +708.46 3.922507 +709.2 0.83712 +723.47 1.865582 +726.66 1.8895 + +# SampleName = Phosphatidylglyceride 18:2-22:6 +# InChI = InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = QVDNNCVPBKNHNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 817.50 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +279.08 100 +280.2 7.261029 +281.06 5.147059 +283.25 38.235294 +326.98 54.6875 +328.24 17.003676 +408.69 6.709559 +463.19 21.231618 +506.83 8.823529 +531.67 14.522059 +556.27 10.9375 +694.48 6.25 +743.09 8.272059 +743.75 5.147059 +756.95 13.970588 +765.38 11.948529 +774.31 5.147059 +784.9 13.419118 +785.73 7.904412 + +# SampleName = Phosphatidylglyceride 18:1-22:6 +# InChI = InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VGGGUMPTGJTNFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.52 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +249.11 10.353328 +259.23 8.052588 +281.17 100 +282.03 20.049302 +283.03 38.948233 +283.91 4.765818 +325.25 11.914544 +327.22 15.612161 +327.97 15.119145 +416.99 8.709942 +462.95 11.832375 +478.32 5.998357 +490.89 21.117502 +537.05 3.36894 +737.96 6.655711 +758.53 7.559573 + +# SampleName = Phosphatidylglyceride 18:1-20:4 +# InChI = InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = ITIOHRDVKOPUBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 795.52 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +259.07 9.141791 +281.29 78.63806 +282.25 9.141791 +303.18 57.089552 +304.23 6.902985 +458.09 12.5 +509.18 8.488806 +561.23 9.794776 +595.62 9.608209 +620.37 12.779851 +666.81 7.55597 +730.78 100 +731.62 11.19403 +735.37 12.220149 +771.35 3.824627 + +# SampleName = Phosphatidylinositol 16:0-18:1 +# InChI = InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = IBBOEPTXNHPBRH-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.53 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.91 9.083756 +241.82 0.405594 +255.14 17.817882 +256.08 2.192535 +257.08 0.309736 +258.97 1.256123 +281.11 21.981316 +282.34 4.062036 +296.8 9.781356 +297.76 0.953589 +298.83 1.689975 +314.89 2.807021 +390.98 17.247723 +391.96 2.577074 +408.94 0.738048 +410.22 0.274275 +417.13 16.198276 +418.04 2.325517 +420.3 0.164011 +428.12 0.417784 +435.44 0.346306 +497.28 0.126887 +523.26 0.13686 +525.01 8.640484 +526.17 2.188657 +553.12 100 +554.16 23.968284 +561.12 0.099736 +571.05 5.062169 +572.09 2.5671 +579.15 83.625524 +580.08 20.893637 +597.01 2.85689 +598.06 1.194065 +607.07 4.881535 +608.22 1.047785 +639.19 0.157916 +652.91 0.071478 +673.07 1.324276 +674.15 0.13409 +747.73 1.501585 +748.56 0.620581 +804.44 0.139631 +817.32 0.397283 +834.34 0.413905 +835.26 2.466256 + +# SampleName = Phosphatidylglyceride 18:1-22:6 +# InChI = InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VGGGUMPTGJTNFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 47991.84070600006 +# MSLevel = MS2 +# IonizedPrecursorMass = 867.51 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +327.21 100 +329 75.522388 +508.35 47.164179 +649.85 18.507463 +816.19 64.179104 +848.99 42.089552 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-18:1 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ +# InChIKey = IEKMVBFEEDNXGT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +278.97 2.223084 +281.09 100 +282 6.617552 +307.01 0.762569 +401.1 1.202016 +443.89 4.76929 +462.26 14.721468 +463.26 4.808065 +473.22 1.202016 +550.58 1.783637 +662.72 1.589763 + +# SampleName = Phosphatidylglyceride 22:6-22:6 +# InChI = InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XACKZSRNTPEYBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 865.50 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101000100001101011111000101110000011110011110101100010000000000000000000000000000 +283.06 48.63484 +283.93 8.30273 +327.14 100 +328.18 11.68769 +333.03 2.618553 +463.03 18.234073 +536.94 8.526265 +538.16 0.942041 +542.7 3.225291 +551.23 0.830273 +555.06 6.243015 +560.4 1.197509 +784.19 2.091649 +790.96 0.989941 +805.55 2.522753 +821.39 2.075683 +847.05 2.347118 +848.59 3.704295 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:4 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- +# InChIKey = DTYWTGFWGGLGBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.23 14.578291 +303.09 100 +304.06 9.402346 +330.92 1.694284 +448.15 4.542916 +466.09 54.179855 +467.14 7.11227 +472.11 1.303295 +532.05 2.345932 +669.34 2.141128 +671.31 4.133309 +691.8 2.978961 + +# SampleName = Phosphatidylethanolamine lyso 20:3 +# InChI = InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h10-11,13-14,16-17,24,27H,2-9,12,15,18-23,26H2,1H3,(H,29,30)/b11-10-,14-13-,17-16- +# InChIKey = BGJVXSMYONPLDN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.29 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +213.82 1.094192 +302.98 0.734563 +305.1 100 +306.28 7.299717 +321.86 0.650394 +343.79 0.688653 +359.58 2.30316 +382.89 1.224271 +417.33 1.407912 +420.31 1.912924 +429.62 1.392608 +436.66 1.270181 +442.64 0.505012 + +# SampleName = Phosphatidylinositol 16:0-20:4 +# InChI = InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = QAOYQEIOBPZFPB-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.52 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.87 5.939046 +242 1.165423 +255.06 36.316574 +256.07 3.536596 +259.06 1.887227 +259.68 0.162962 +296.96 13.551329 +297.97 2.076526 +301.34 0.359668 +303.11 21.864841 +304.16 3.622192 +315.01 4.502021 +315.92 0.395882 +390.96 49.226755 +391.97 7.455906 +409.06 2.248541 +410.1 0.708636 +439.02 8.040263 +439.99 0.674069 +457.16 0.832092 +458.37 0.502877 +459.01 0.216459 +479.11 0.401643 +491.03 0.388474 +497.04 0.242796 +535.22 0.125925 +553.05 100 +554.04 17.704381 +571.07 22.591584 +572.26 4.712718 +601.03 18.616308 +601.94 3.316022 +619.02 1.637847 +619.98 0.405758 +625.45 0.36296 +695.03 0.203291 +695.72 0.177776 +769.89 0.25185 +775.06 0.116871 +839.22 0.154731 + +# SampleName = Phosphatidylinositol 16:0-20:5 +# InChI = InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = CTYGZBOFLKSVSJ-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 855.50 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.9 5.524862 +255.1 27.163904 +256.22 5.248619 +296.82 6.307551 +301.17 2.394107 +302.06 2.394107 +303.22 4.742173 +304.3 6.077348 +391 31.813996 +392.17 4.097606 +408.6 4.742173 +437.04 16.206262 +440.18 10.267035 +462.88 4.005525 +498.05 7.872928 +553.08 43.462247 +554 14.410681 +571.23 6.860037 +572.19 7.872928 +599.25 9.069982 +617.26 6.860037 +767.89 100 +769 8.149171 +805.18 7.090239 +835.26 3.959484 + +# SampleName = Phosphatidylserine 18:1-18:0 +# InChI = InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38-39H,3-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27- +# InChIKey = IPZRENQGCCSGRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.54 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.19 0.020055 +281.2 2.190509 +282.47 0.384744 +283.18 3.821318 +284.23 0.152526 +309.1 0.038263 +391.32 0.034833 +405.32 0.05436 +417 3.686209 +419.04 13.111916 +420.15 1.012263 +435.05 0.254913 +437.2 2.089177 +438.09 0.085763 +524.06 0.129831 +673.83 0.038527 +680.68 0.084707 +701.05 100 +702.18 11.635744 +727.98 0.035097 +745.93 0.04961 +770.05 0.041166 + +# SampleName = Phosphatidylinositol 17:0-20:4 +# InChI = InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 +# InChIKey = DFLHJZQZIPIWSG-SDOAWKPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 871.53 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.01 1.585535 +269.2 32.229949 +270.18 2.568382 +296.77 11.747798 +303.2 13.463143 +315.05 1.177561 +404.96 31.896152 +405.98 2.262401 +439.28 0.982847 +479.28 0.732499 +567.01 42.670376 +568.02 9.439036 +585.02 9.921187 +585.98 2.985628 +601.05 9.541029 +710.43 0.871581 +787.82 3.699583 +789.02 100 +789.77 1.390821 +834.78 0.834492 + +# SampleName = Phosphatidylinositol 18:0-20:3 +# InChI = InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = IVPVQEZYLVFIGH-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.4965900001443515 +# MSLevel = MS2 +# IonizedPrecursorMass = 887.57 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.09 1.827909 +283.1 100 +284.36 7.727746 +296.89 11.071482 +298.16 2.333185 +303.34 1.159162 +305.15 38.163174 +314.9 8.188438 +316.08 0.906524 +418.54 10.521623 +419.16 69.148462 +420.15 2.793877 +437.15 4.53262 +440.91 11.561896 +525.06 1.174023 +539.1 2.273741 +581.05 98.142369 +582.22 9.436766 +599.16 22.811711 +600.29 1.768465 +602.42 1.248328 +603.1 20.508248 +604.25 4.369148 +604.88 1.709021 +622.16 2.481795 +704.1 1.159162 +725.12 1.619854 +734.36 3.12082 +793.08 3.091098 +806.42 2.422351 +851.22 0.832219 + +# SampleName = Phosphatidylinositol 18:0-20:4 +# InChI = InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = QTBZDDLLDFZGQX-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.55 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.03 0.958811 +283.08 64.508663 +284.32 4.183497 +296.98 15.65198 +297.98 0.407039 +303 18.641717 +303.87 0.573114 +304.54 1.415517 +314.42 0.492016 +315.11 0.901383 +315.74 0.233203 +419.01 66.494383 +420.09 7.432823 +437.15 2.856838 +438.4 1.733504 +439.07 6.138564 +440.12 0.79196 +544.76 0.273364 +581.08 100 +582.13 11.70382 +599.13 24.831694 +600.87 21.895893 +601.5 1.717013 +602.18 3.345362 +618.9 1.313466 +619.99 0.840851 +723.25 0.478047 + +# SampleName = Phosphatidylinositol 18:1-18:0 +# InChI = InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,37,40-45,48-52H,3-26,28,30-36H2,1-2H3,(H,53,54)/b29-27-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = WQMQEJCRDIIRGN-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 863.56 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +241.87 1.264023 +258.95 1.13762 +281.13 9.748775 +282.14 4.518881 +283.16 93.221678 +284.03 16.432296 +296.97 13.493443 +297.81 3.412861 +315.07 2.085638 +356.45 2.686048 +391.3 2.085638 +416.84 9.890978 +418.96 69.916258 +420 5.435298 +437.03 3.823669 +456.88 2.433244 +524.25 2.528046 +542.01 1.058619 +553.11 10.475589 +554.2 2.148839 +579.17 38.489493 +579.92 2.79665 +581.09 100 +582.11 25.833465 +582.86 1.311424 +597.11 2.417444 +598.33 2.24364 +599.06 13.509243 +599.87 0.869016 +607.35 3.223258 +608.45 2.19624 +635.31 5.846105 +700.86 0.963817 +702.24 1.406225 +751.14 3.981672 +751.96 2.006636 +753.34 1.864434 +766.21 4.313478 +776.14 16.416495 +777.44 5.861906 +781.75 1.232422 +789.21 3.570864 +843.61 1.358824 +862.45 1.706431 +863.37 2.954653 + +# SampleName = Phosphatidylinositol 18:1-18:1 +# InChI = InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,37,40-45,48-52H,3-26,31-36H2,1-2H3,(H,53,54)/b29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = OEIRDSPUMTVTLZ-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665400010471785 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.55 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.82 0.342593 +257.05 0.102654 +258.65 0.150889 +269.09 0.155836 +281.11 24.703787 +282.05 3.315853 +296.87 3.209489 +298.15 0.277043 +299.09 1.205877 +309.04 0.269622 +310.07 0.16202 +314.74 0.25478 +315.45 0.258491 +316.13 0.075445 +376.09 0.081629 +389.27 0.174388 +414.25 0.110075 +416.95 15.237341 +418.06 2.870606 +421.49 0.081629 +426.65 0.084102 +435.07 0.4403 +481.94 0.243649 +492.94 0.174388 +507.3 0.110075 +523.28 0.111312 +524.21 0.068024 +551.16 17.336186 +552.36 2.964603 +553.17 0.060603 +560.86 0.089049 +579.12 100 +580.2 21.676108 +597.11 5.184654 +598.07 1.599179 +605.46 0.098944 +607.16 14.74757 +608.15 4.537809 +655.94 0.268385 +664.89 0.097707 +671.94 0.081629 +679.87 0.288174 +698.99 0.063077 +707.21 0.206545 +772.65 0.113785 +774.04 0.786603 +780.51 0.124917 +786.09 0.244886 +787.21 0.572637 +860.5 1.476736 +861.38 2.795162 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-20:4 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32- +# InChIKey = BLFJXWVGBRMOTJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +231.27 2.58048 +259.32 2.861523 +267.15 3.142565 +268.76 1.83955 +303.06 100 +304.14 8.329075 +333.09 2.887072 +334.3 2.810424 +421.85 1.992846 +446.11 1.558508 +464.09 2.146142 +476.61 1.890649 +494.36 32.013286 +495.73 2.350537 +505.34 3.730199 +699.41 2.401635 + +# SampleName = Phosphatidylinositol 18:0-22:4 +# InChI = InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = LBMMQTGWTSTFIZ-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.15347399980692 +# MSLevel = MS2 +# IonizedPrecursorMass = 913.58 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.09 47.969543 +284.28 27.538071 +287.09 9.560068 +296.63 3.003384 +331.16 41.708968 +331.99 5.245347 +419.12 76.945854 +437.12 5.203046 +466.95 9.306261 +581.09 100 +599.07 31.937394 +600.32 5.076142 +629.33 21.531303 +630.15 6.683587 +745.4 2.326565 +834.46 13.113367 + +# SampleName = Phosphatidylinositol 18:0-22:6 +# InChI = InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = DJVOKHFQPGWUPK-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665400010471785 +# MSLevel = MS2 +# IonizedPrecursorMass = 909.55 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.97 1.50949 +282.95 72.201465 +283.95 2.615454 +297.02 15.931849 +314.87 4.99178 +327.22 10.581378 +419.15 53.385144 +420.16 3.990435 +437.33 4.080108 +463 1.240472 +524.89 1.569272 +562.12 1.987745 +581.04 100 +582.05 12.823195 +599.16 29.606935 +600.17 7.278434 +604.14 1.225527 +624.98 16.439994 +626.33 1.270363 +643.37 3.198326 +748.23 0.732327 +750.32 2.107308 +766.31 2.107308 +822.88 0.732327 + +# SampleName = Phosphatidylinositol lyso 16:0 +# InChI = InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 +# InChIKey = NUDRHGDMWNFXMD-PYXWJOJKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.1123619999580114 +# MSLevel = MS2 +# IonizedPrecursorMass = 571.29 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +240.9 44.387581 +241.86 7.744797 +255.04 100 +255.92 12.794268 +312.96 1.705902 +314.81 43.671102 +355.11 4.5377 +390.9 30.77448 +428.95 13.135449 +454.86 4.571818 +481.39 10.542477 +488.38 1.671784 +489.8 7.233026 +510.82 10.713067 +512.54 1.876493 +527.23 2.79768 +538.96 3.343569 +543.38 3.957694 +556.58 3.787103 + +# SampleName = Phosphatidylinositol lyso 18:0 +# InChI = InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 +# InChIKey = AGVRWBBFKKEVAX-WAPMBQLLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.1877659999536263 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.32 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +222.94 2.042239 +234.89 0.162715 +240.84 34.648336 +241.95 0.212526 +258.78 0.239091 +283.16 100 +284.15 7.876735 +314.96 42.033606 +316.14 0.906555 +332.8 1.407983 +418.94 57.541343 +419.97 5.273295 +423.03 0.295544 +436.52 0.315468 +437.49 0.229129 +471.2 0.388524 +483.77 0.162715 +523.83 0.142791 +538.93 0.142791 +599.19 0.710633 + +# SampleName = Phosphatidylglyceride 16:0-18:2 +# InChI = InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37-38,41-42H,3-19,21,23-25,27,29-36H2,1-2H3,(H,45,46)/b22-20-,28-26- +# InChIKey = SHHLVVJXLWXVNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 745.50 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +236.97 0.522906 +255.12 47.243378 +256.06 3.319313 +279.01 100 +280.24 15.812209 +327.33 0.909401 +391.04 19.927248 +392.31 1.227691 +416.96 1.693759 +465.01 9.844265 +483.04 13.652381 +484.24 1.671024 +489.14 6.229396 +490.14 1.068546 +507.39 1.159486 +540.34 1.295896 +631.54 0.647948 +653.76 1.636922 +654.66 1.091281 +656 1.159486 +657.81 1.921109 +671.47 1.000341 +680.88 12.299648 + +# SampleName = Phosphatidylinositol lyso 18:1 +# InChI = InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h14-15,20,22-28,30-34H,2-13,16-19H2,1H3,(H,35,36)/b15-14-/t20?,22-,23-,24+,25-,26-,27-/m1/s1 +# InChIKey = OVHGUPNHWUHPOM-WAPMBQLLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.53770199999326 +# MSLevel = MS2 +# IonizedPrecursorMass = 597.30 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000100000011000000001001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +222.99 4.48098 +236.9 2.385558 +240.74 29.142489 +254.12 5.061251 +281.09 100 +282 10.509349 +290.17 1.547389 +314.84 32.108317 +366.89 12.637008 +386.99 2.159897 +394.99 3.094778 +416.96 43.326886 +451.11 2.869117 +454.77 2.643456 +462.9 1.934236 +480.95 4.513217 +487.96 7.414571 +498.86 2.095422 +515.14 12.37911 +515.95 4.061896 +537.02 5.415861 +564.93 10.73501 +566.57 2.643456 + +# SampleName = Phosphatidylinositol 20:4-20:4 +# InChI = InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,25-28,31-34,41,44-49,52-56H,3-12,17-18,23-24,29-30,35-40H2,1-2H3,(H,57,58)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = BQGBJGDIIRNCBP-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820000163556 +# MSLevel = MS2 +# IonizedPrecursorMass = 905.52 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +279.33 9.866017 +303.08 73.264312 +319.05 2.862363 +373.31 22.28989 +415.2 11.144945 +439.06 85.992692 +440.32 5.663825 +577.05 12.180268 +601.14 100 +602.08 27.2838 +619.18 23.264312 +619.9 13.154689 +693.83 10.048721 +847.36 3.532278 + +# SampleName = Phosphatidylserine 16:0-22:6 +# InChI = InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = PWBBJQOVCTWPIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.50 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.12 2.427736 +283.26 0.544008 +298.99 0.779474 +391.05 15.248457 +391.93 2.87431 +409.11 4.506333 +409.96 0.405976 +453.07 0.544008 +463.21 1.550828 +540.13 1.477753 +551 13.640792 +553.09 3.605067 +553.93 1.461513 +717.13 0.85255 +718.93 100 +720.03 46.102631 +720.76 0.113673 +732.22 2.062358 +742.82 1.453394 +753.71 2.167912 +804.99 0.722637 +806.15 1.973043 + +# SampleName = Phosphatidylserine 18:1-22:0 +# InChI = InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31- +# InChIKey = RGMUYILZSPVWSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.691354000148749 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.61 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +282.36 0.403361 +311.58 3.036415 +337.32 0.795518 +339.19 8.963585 +340.14 1.165266 +417.23 0.806723 +418.96 2.184874 +431.15 0.661064 +435.26 0.537815 +445.17 0.97479 +446.98 1.904762 +474.04 2.184874 +475.2 17.210084 +476.2 0.728291 +481.71 0.593838 +493.12 0.661064 +757.12 100 +758.16 22.061625 +780.78 6.218487 +784.18 1.691877 +844.6 2.509804 + +# SampleName = Phosphatidylserine 18:0-20:1 +# InChI = InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,40-41H,3-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30- +# InChIKey = CWSHAMZVMDYRSO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.008517999930518 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.57 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.02 0.320671 +281.88 0.228139 +283.15 4.076195 +284.16 0.98754 +309.09 1.687912 +310.22 0.960419 +311.24 0.555192 +312.17 0.237712 +361.06 0.110081 +417.42 0.381296 +419.02 10.282223 +420.02 1.61931 +420.62 0.319076 +436.21 0.110081 +437.01 2.578134 +438.25 0.432348 +445.14 4.692012 +446.04 1.013066 +447.06 2.121855 +448.16 0.320671 +462.93 0.263238 +465.18 0.528071 +473.21 0.110081 +489.25 0.065411 +491.21 0.299931 +518.5 0.129226 +551.55 0.255261 +578.5 0.110081 +725.46 0.208995 +729.15 100 +730.1 35.374356 +730.72 0.473828 +734.8 0.27281 +742.14 0.791308 +755.2 0.585504 +756 0.248879 +758.21 0.245688 +784.35 0.274405 +798.88 0.327053 + +# SampleName = Phosphatidylserine 18:0-20:3 +# InChI = InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- +# InChIKey = JRRYKGRILWVSHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.54 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.11 6.27899 +284.25 2.546813 +302.99 0.708641 +305.15 1.808109 +419.1 12.051194 +420.13 1.726507 +421.25 1.077993 +436.91 1.417282 +438.16 0.72582 +440.15 0.974918 +441.08 3.268339 +442.28 1.056519 +723.38 2.82168 +724.15 13.734753 +725.12 100 +726.15 37.734066 + +# SampleName = Phosphatidylglyceride 18:2-18:2 +# InChI = InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39-40,43-44H,3-20,25-26,31-38H2,1-2H3,(H,47,48)/b23-21-,24-22-,29-27-,30-28- +# InChIKey = WZACVMOHPZANSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 769.50 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +261.12 0.644556 +263.32 0.644556 +279.1 100 +280.16 11.824681 +305.3 1.511778 +433.19 1.699285 +451.98 0.972694 +489.06 6.093988 +490.16 2.871206 +491.47 1.582093 +506.96 1.535216 +668.76 1.207078 +687.42 4.300949 +719.32 1.898512 +769.97 1.195359 + +# SampleName = Phosphatidylinositol 16:0-20:5 +# InChI = InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = CTYGZBOFLKSVSJ-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 855.50 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.92 9.393774 +255.07 35.690879 +256.27 4.696887 +257.35 7.755325 +297.01 14.991808 +298.07 1.501912 +301.1 6.690333 +315.16 4.696887 +391.14 70.152922 +392.16 6.499181 +409.37 1.665756 +436.81 17.067176 +438.18 2.293829 +463.12 1.966139 +531.78 1.201529 +539.92 2.594211 +553.3 100 +554.15 10.294921 +571.27 22.33752 +572.28 9.066084 +599.02 26.187875 +600.16 3.631895 +733.71 4.423812 +765.3 1.665756 +766.88 6.335336 +768.2 6.908793 +769.39 3.085745 + +# SampleName = Phosphatidylserine 18:0-20:4 +# InChI = InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = AENVCOSUVDLDFA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.53 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.02 0.265372 +283.15 7.819849 +284.17 0.961165 +303.21 1.338727 +304.25 0.065804 +331.59 0.139159 +416.94 0.338727 +418.97 20.281553 +420.16 2.045307 +437.12 3.063646 +438.46 1.227616 +439.08 2.026969 +440.02 0.201726 +457 0.334412 +458.08 0.222222 +480.01 0.194175 +506.58 0.249191 +544.24 0.289105 +553.25 0.127292 +722.06 2.295577 +723.12 100 +724.18 30.728155 +725.18 0.177994 +727.47 0.134844 +735.66 0.230852 +736.27 0.053937 +750.16 0.06041 +751.2 0.078749 +752.32 0.347357 +772.42 0.334412 +790.75 0.237325 +809.62 0.316073 + +# SampleName = Phosphatidylserine 18:1-22:6 +# InChI = InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = ZBHJZQBBODCTLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.408261999993556 +# MSLevel = MS2 +# IonizedPrecursorMass = 832.51 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.2 5.151311 +282.32 1.065232 +283.17 0.390047 +297.04 1.538668 +327.07 0.632145 +417 14.999328 +418.2 1.627438 +435.19 2.832549 +462.99 3.521184 +463.79 0.731675 +522 0.699395 +551.43 0.193679 +553.1 5.640888 +571.23 0.166779 +576.91 5.37189 +577.75 0.481506 +744.99 100 +746.18 19.098857 +750.62 0.236718 +758.1 0.653665 + +# SampleName = Sphingomyelin d18:1-C16:0 +# InChI = InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 +# InChIKey = RWKUXQNLWDTSLO-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 761.58 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +243.2 1.27683 +255.15 41.860209 +269.24 3.478261 +283.05 37.567419 +301.11 0.96863 +302.94 2.839846 +309.01 1.188773 +315.17 3.203082 +327.1 61.144744 +329.88 0.781508 +436.06 0.594386 +437.16 1.871216 +452.18 32.504128 +523.77 7.440837 +583.54 1.419923 +629.3 0.660429 +676.65 2.091359 +679.65 0.473308 +687.23 100 +688.64 0.528343 +701.53 0.473308 +726.49 0.737479 + +# SampleName = Phosphatidylserine 18:0-22:4 +# InChI = InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,42-43H,3-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,22-21-,28-26-,34-32- +# InChIKey = IKWBXMMMFROIHT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.3584540000929337 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +240.96 0.662654 +242.84 0.110593 +256.31 0.278296 +283.22 4.447305 +284.17 0.916475 +285.19 0.136882 +287.46 0.079772 +300.77 0.148667 +331.3 1.231938 +390.97 0.128723 +419.02 12.546912 +420.04 0.965426 +421.05 0.044419 +437.22 2.628859 +466.96 4.60413 +468.15 0.384357 +484.94 0.209402 +504.67 0.103341 +506.08 0.100622 +553.21 2.253567 +554.16 3.997679 +555.16 1.398735 +571.16 0.080679 +581.06 1.885527 +582.19 3.775586 +583.15 1.563718 +599.12 0.134162 +600.22 0.117845 +641.42 0.05439 +726.42 0.213028 +730.56 0.167703 +744.38 0.05439 +748.73 0.194898 +751.11 100 +752.22 8.713309 +753.36 0.455065 +756.25 0.182207 +764.53 0.193085 +777.53 0.079772 +820.02 0.069801 +838.38 0.248382 + +# SampleName = Phosphatidylserine 18:1-20:1 +# InChI = InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,40-41H,3-28,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b31-29-,32-30- +# InChIKey = OHVPXIJWGQXNSY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.3584539999792469 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.23 2.174972 +293.21 0.217054 +309.16 3.579181 +392.21 0.54485 +417.09 5.545958 +418.07 2.312292 +419.1 5.638981 +420.1 2.75526 +435.14 0.912514 +437.98 0.784053 +440.94 0.54485 +442.02 0.589147 +442.96 0.217054 +444.97 15.326689 +446.17 0.292359 +463.17 2.050941 +490.97 0.96567 +503.88 0.217054 +549.8 0.389812 +582.41 0.434109 +699.99 0.55814 +701.31 2.89701 +702.29 0.239203 +725.05 3.880399 +726.08 30.387597 +727.11 100 +728.21 45.581395 +731.2 0.394241 +782.27 0.668882 +796.87 0.438538 + +# SampleName = Sphingomyelin d18:2-C16:0 +# InChI = InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 +# InChIKey = RYPRHPLEPBYJJE-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 759.57 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +283.4 0.848923 +452.43 1.697846 +676.63 0.864644 +685.28 100 +685.89 1.021852 +694.67 1.147618 +699.46 0.848923 +700.46 0.754598 + +# SampleName = Sphingomyelin d18:0-C18:0 +# InChI = InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 +# InChIKey = JCELSEVNSMXGKA-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.63 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +280.96 0.603438 +283.13 3.398309 +284.05 1.345826 +285.2 1.524475 +328.16 0.218349 +329.22 0.420819 +331.73 0.456548 +365.83 0.254079 +418.24 0.547858 +418.98 0.643138 +420.04 1.969114 +421.02 0.690778 +422.01 1.381555 +422.93 0.464488 +438.22 1.290246 +463.42 0.639168 +646.44 0.424789 +701.95 8.015404 +703.06 18.32546 +704.12 30.541109 +705.29 4.148636 +717.37 100 +748.64 0.333479 + +# SampleName = Phosphatidylserine 22:6-22:6 +# InChI = InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RJCZACBLQGCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.50 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +283.24 2.381765 +327.25 4.448743 +463.01 22.736754 +480.81 1.900102 +568.06 0.261691 +790.99 100 +792.05 0.584063 +802.82 0.659916 + +# SampleName = Sphingomyelin d18:0-C16:0 +# InChI = InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 +# InChIKey = QHZIGNLCLJPLCU-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 763.60 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +255.54 2.54802 +257.42 2.45002 +281.29 1.901215 +301.16 6.742454 +317.08 2.48922 +319.2 1.21521 +328.13 1.19561 +332.29 3.155625 +418.96 3.234026 +449.21 3.116425 +463.65 1.783614 +471.21 2.783222 +478.09 1.313211 +499.65 4.253234 +558.78 2.567621 +586.19 2.685221 +674.31 5.664445 +676.15 24.931399 +677.12 1.430811 +689.37 100 +702.74 2.626421 +704.36 1.136809 +746.36 3.018424 + +# SampleName = Phosphatidylinositol 18:0-22:5 +# InChI = InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = MQRZIONTIPBTLX-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 911.56 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.92 4.122919 +283.18 58.284251 +283.96 2.202305 +285.36 9.551857 +296.91 10.115237 +309.33 1.28041 +329.24 17.772087 +330.07 4.609475 +419.05 48.22023 +420.07 5.172855 +445.19 1.203585 +465.04 18.361076 +465.79 1.638924 +564.87 1.357234 +581.04 100 +581.98 14.647887 +599 10.089629 +599.92 4.430218 +627.07 32.087068 +628.21 6.427657 + +# SampleName = Phosphatidylinositol 18:0-22:4 +# InChI = InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = LBMMQTGWTSTFIZ-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.15347399980692 +# MSLevel = MS2 +# IonizedPrecursorMass = 913.58 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.23 50.779852 +297.07 5.39504 +298.39 5.62516 +331.17 17.693684 +332.24 7.005881 +418.56 7.645104 +419.2 60.18921 +420.18 11.71056 +437.12 3.50294 +466.82 3.98875 +498.08 2.454615 +581.09 100 +582.21 35.438507 +599.09 38.915878 +599.91 6.622347 +629.05 24.392738 +630.04 2.301202 +647.65 2.019944 +751.28 3.809767 +790.14 2.377908 + +# SampleName = Phosphatidylserine 16:0-22:6 +# InChI = InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = PWBBJQOVCTWPIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.50 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.08 5.394381 +256.07 1.621374 +282.97 0.346709 +284.28 0.593994 +285.36 0.145312 +327.05 1.310355 +343.31 0.086677 +391.01 21.738133 +392.12 3.354918 +409.11 3.989701 +416.97 0.158058 +461.05 0.323765 +462.9 3.449243 +464.06 0.614388 +477.43 0.231989 +480.36 0.18865 +481.17 0.252384 +482.21 0.158058 +495.65 0.565951 +544.04 0.145312 +719.04 100 +720.01 33.276398 +720.67 0.137664 +724.18 0.701066 +724.86 0.596543 +745.85 0.752052 +746.8 0.145312 + +# SampleName = Sphingomyelin d18:1-C22:0 +# InChI = InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 +# InChIKey = FJJANLYCZUNFSE-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 845.68 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +291.25 0.438749 +368.38 0.626785 +404 0.675535 +408.48 1.260533 +417.76 0.438749 +480.18 0.438749 +532.47 0.355178 +625.33 0.919284 +726.64 0.195 +744.39 0.236785 +771.4 100 +786.44 0.66857 +808.32 2.820531 +809.26 3.593565 +810.31 2.158925 +826.58 0.578035 +827.92 0.473571 +846.16 1.378926 + +# SampleName = Sphingomyelin d18:1-C18:0 +# InChI = InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 +# InChIKey = LKQLRGMMMAHREN-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 789.61 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +283.33 0.061544 +644.2 0.030391 +715.34 100 +716.01 0.213295 +728.72 0.053921 +730.24 0.53499 +775.92 0.124155 + +# SampleName = Phosphatidylinositol alkyl 16:1-22:6 +# InChI = InChI=1S/C47H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,29-32,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-28,33-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,26-24-,31-29-,32-30-/t40?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = HJZVPFAZKUHWMN-JRMLCREYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -23.638597999934063 +# MSLevel = MS2 +# IonizedPrecursorMass = 865.50 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000010011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +281.04 1.652165 +283.07 47.727051 +284.18 3.851794 +309.38 0.537687 +327.1 100 +328.01 18.486656 +462.95 1.270896 +465.28 1.495747 +480.46 1.466419 +536.96 6.090527 +555.05 17.997849 +556.16 0.997165 +702.17 0.47903 +724.48 2.29739 +780.64 1.603285 +784.88 1.446867 +787.38 0.918956 +815.37 2.062763 + +# SampleName = Sphingomyelin d18:1-C20:0 +# InChI = InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m1/s1 +# InChIKey = AADLTHQNYQJHQV-HLFYWILQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 817.64 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +628.14 2.601088 +683.52 1.064081 +684.63 2.411918 +743.4 100 +744.45 1.205959 +757.53 3.736108 +781.41 2.530149 +786.97 2.672026 + +# SampleName = Phosphatidylinositol 20:0-20:4 +# InChI = InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,41,44-49,52-56H,3-13,15,17-19,21,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b16-14-,22-20-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = NBBYCIYUCRZFFV-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.15347399980692 +# MSLevel = MS2 +# IonizedPrecursorMass = 913.58 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.91 1.234816 +265.34 0.913563 +283.25 0.642506 +296.91 8.121675 +303.08 21.714687 +311.12 85.001506 +312.26 15.651039 +314.7 0.562193 +331.32 1.154503 +439.08 6.736271 +440.18 2.288927 +447.11 75.775525 +448.06 6.204196 +465.55 1.515912 +601.13 9.205903 +602.27 2.790884 +609.11 100 +610.22 18.211023 +619 3.132216 +627.11 25.409095 +628.39 3.152294 +831.7 0.702741 +832.47 1.144463 + +# SampleName = Phosphatidylserine 19:0-22:6 +# InChI = InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = KQUCBTRVYDUHMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.54 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.24 0.347625 +284.14 0.23175 +297.15 0.602549 +303.21 2.833968 +431.83 0.208575 +525.37 0.158914 +562.26 0.60586 +619.87 0.297964 +627.79 0.569442 +644.79 1.029631 +732.21 0.493296 +736.56 0.615792 +744.14 0.867406 +747.23 0.801192 +750.52 0.288032 +756.13 0.32776 +757.95 0.288032 +761.08 5.085251 +761.92 0.65221 +766.12 100 +767.12 1.834133 +773.07 0.360867 +774.24 1.387188 +788.37 0.437014 +798.17 0.215196 +831.05 0.364178 + +# SampleName = Phosphatidylserine 18:0-20:3 +# InChI = InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- +# InChIKey = JRRYKGRILWVSHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 35.29161000005843 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.58 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.44 4.065757 +283.13 22.413034 +304.89 6.560986 +306.36 1.893439 +307.06 1.306326 +331.19 1.731983 +349.13 100 +350.13 20.093938 +419.29 7.632467 +420.23 0.689858 +438.19 1.849406 +441.03 1.599883 +462.08 2.774108 +467.5 0.777925 +480.03 5.680317 +545.75 1.82005 +578.46 1.27697 +724.17 7.060032 +725.21 41.831792 +726.31 10.523998 +730.52 1.100837 +752.28 3.214443 + +# SampleName = Phosphatidylinositol 16:1-20:4 +# InChI = InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = BYKLOOOZTSWGPM-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 855.50 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +253.12 49.357143 +283.18 4.5 +296.9 4.071429 +304 3.642857 +363.17 6.071429 +389.06 100 +390.02 31.5 +439.16 6.071429 +544.96 3.214286 +551.13 94.571429 +560.96 7.142857 +569.26 40.857143 +570.16 8.857143 +601.67 8.857143 +823.54 6.714286 + +# SampleName = Sphingomyelin d18:1-C20:0 +# InChI = InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m1/s1 +# InChIKey = AADLTHQNYQJHQV-HLFYWILQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 817.64 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +403.1 0.142155 +534.27 0.104695 +680.06 0.055709 +729.33 0.164246 +741.99 0.066275 +743.3 100 +744.01 0.143115 +751.79 0.147918 +756.56 0.086445 +758.03 0.518672 +758.63 0.170009 + +# SampleName = Sphingomyelin d18:2-C22:0 +# InChI = InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b30-28+,38-36+/t43-,44+/m1/s1 +# InChIKey = UCLWWTCDZKLHGY-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.66 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +381.76 0.33152 +418.72 0.37814 +761.08 0.3885 +769.31 100 +770.1 0.27454 +785.4 1.248381 + +# SampleName = Sphingomyelin d18:1-C21:0 +# InChI = InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b37-35+/t42-,43+/m1/s1 +# InChIKey = YXSZOBWVQJIWNE-QAZBPYKKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 831.66 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +365.32 0.632479 +574.95 0.304864 +744.77 0.354917 +748.24 0.973745 +749.28 1.49702 +749.97 1.260409 +757.33 100 +758.67 1.788233 +771.84 1.610775 +772.71 0.555126 +773.52 1.169404 +788.17 1.110252 +810.53 0.623379 + +# SampleName = Sphingomyelin d18:1-C22:0 +# InChI = InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 +# InChIKey = FJJANLYCZUNFSE-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 845.32 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +771.34 100 +772.09 0.109735 +786.18 0.380562 +786.79 0.076511 + +# SampleName = Phosphatidylcholine 16:0-18:2 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- +# InChIKey = PWJTWIQVMHNOLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.58 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.98 0.355807 +279.19 0.815008 +283.05 0.043994 +404.23 0.047994 +480.37 0.078064 +495.32 0.044291 +504.09 0.050364 +534.36 0.015405 +538.64 0.043254 +662.56 0.064881 +671.41 0.064881 +697.17 0.069917 +715.95 0.053919 +730.47 0.033033 +742.12 100 +742.85 0.19642 +757.07 0.941215 +765.97 0.066214 +766.59 0.075398 +802.07 0.023404 + +# SampleName = Phosphatidylcholine 16:0-15:0 +# InChI = InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 +# InChIKey = NPGWXTIWUUFYAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.56 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.37 0.220988 +269.23 1.218268 +270.18 0.348481 +329.26 1.119107 +330.05 1.776405 +404.2 0.206822 +470.86 0.189823 +526.95 0.337149 +659.09 0.237987 +703.51 5.230054 +704.14 100 +704.88 0.75646 +717.61 0.25782 +718.62 0.804624 +719.59 0.526972 +741.96 0.606301 +758.53 0.17849 + +# SampleName = Phosphatidylcholine 16:0-20:4 +# InChI = InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- +# InChIKey = YRCYEVIWNSLKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 840.58 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.79 0.025197 +303.12 0.637925 +479.7 0.047244 +480.51 0.088058 +530.18 0.054068 +584.13 0.073097 +766.13 100 +766.84 0.157611 +780.46 0.097769 +781.08 0.499211 + +# SampleName = Phosphatidylcholine 16:0-18:1 +# InChI = InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- +# InChIKey = QPHGOXQEXDWRIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 818.59 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.13 0.335237 +281.22 0.798939 +391.14 0.024648 +479.95 0.043392 +505.79 0.099851 +673.2 0.061009 +744.18 100 +744.86 0.57395 +759.21 0.544508 + +# SampleName = Phosphatidylcholine 16:0-18:0 +# InChI = InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3 +# InChIKey = PZNPLUBHRSSFHT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 820.61 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.96 0.335463 +259.24 0.191693 +283.14 0.552259 +285.21 0.109539 +358.22 0.27613 +404.24 0.205386 +405.24 0.150616 +743.9 0.251027 +744.76 0.58649 +746.1 100 +747.13 2.345961 +759.68 0.178001 +783.54 0.123231 + +# SampleName = Phosphatidylcholine 16:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = IESVDEZGAHUQJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 864.58 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.03 0.119449 +283.03 0.138937 +327.14 0.57832 +391.04 0.040658 +480.15 0.031405 +534.1 0.018646 +719.17 0.096877 +745.11 0.041919 +790.09 100 +790.84 0.10585 +804.97 0.607481 +805.71 0.052575 +846.68 0.047527 + +# SampleName = Phosphatidylcholine 16:0-20:5 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- +# InChIKey = RKFHFBWDNSYADY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.54 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.21 0.607441 +257.08 0.662663 +283.21 65.638158 +284.26 2.636847 +287.02 2.498792 +308.9 0.455581 +325.38 0.600538 +327.1 100 +328.15 6.882032 +331.23 85.732036 +332.24 3.554911 +416.99 0.911162 +454.37 1.780907 +467.07 0.296818 +505.67 0.987092 +506.28 0.386553 +509.97 6.088217 +510.6 0.255401 +524 8.593912 +526.5 0.683371 +528.12 74.087113 +529.28 7.489473 +739.71 0.407262 +750.2 1.905156 +764.16 52.633395 +781.25 3.044109 + +# SampleName = Phosphatidylcholine 18:0-18:1 +# InChI = InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- +# InChIKey = OBRNLVIDOVBLPU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 846.62 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.16 0.6024 +283.26 0.217482 +417.21 0.027123 +418.96 0.034167 +508.38 0.185539 +701.33 0.015879 +727.36 0.022922 +772.15 100 +772.92 0.12153 +787.16 0.475309 + +# SampleName = Phosphatidylcholine 18:0-18:2 +# InChI = InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- +# InChIKey = BHAATSGDDOXMJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.61 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +278.99 0.459717 +283.04 0.292278 +309.39 0.046149 +432.01 0.069224 +507.97 0.18578 +645.51 0.133714 +670.44 0.256187 +671.53 0.098215 +699.29 0.052657 +716.12 0.090523 +730.6 0.104723 +762.23 0.057982 +770.16 100 +770.78 1.173255 +781.13 0.208855 +785.13 0.352627 +794.45 0.06804 +808.24 0.098807 +830.68 0.163889 + +# SampleName = Phosphatidylcholine 18:1-22:0 +# InChI = InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h34,36,46H,6-33,35,37-45H2,1-5H3/b36-34- +# InChIKey = RNTSLIRAJXVPLB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 902.68 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +339.27 0.942515 +621.11 1.231213 +814.81 1.103846 +820.1 0.653817 +828.21 100 +866.39 1.137811 + +# SampleName = Phosphatidylcholine 18:1-24:0 +# InChI = InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h36,38,48H,6-35,37,39-47H2,1-5H3/b38-36- +# InChIKey = LGOGTXKSCSWTOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 930.72 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.33 0.906618 +552.92 0.743427 +856.33 100 +871.51 1.314597 + +# SampleName = Phosphatidylcholine 20:0-18:1 +# InChI = InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h33,35,44H,6-32,34,36-43H2,1-5H3/b35-33- +# InChIKey = MIVBFINNAAGALQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 874.65 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +670.97 0.630983 +763.03 2.915579 +798.14 4.699739 +800.17 100 +837.61 2.110531 +838.36 4.765013 +856.35 0.750653 + +# SampleName = Phosphatidylcholine alkyl 16:0-20:1 +# InChI = InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- +# InChIKey = ZWYHSOBLODWFSU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 832.64 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +280.77 1.129802 +383.4 1.129802 +522.1 3.665579 +656.51 1.405975 +745.16 3.565152 +757.11 2.046196 +758.31 100 +772.6 1.619382 +787.41 2.071303 +790.2 1.129802 + +# SampleName = Phosphatidylcholine alkyl 18:2-16:0 +# InChI = InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,41H,6-21,23,25-27,29,31-40H2,1-5H3/b24-22-,30-28- +# InChIKey = UWMIPWPMIBUVJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.60 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.08 12.932605 +492.88 48.816029 +662.45 9.653916 +701.22 31.147541 +728.51 100 +742.22 62.84153 +744.89 16.393443 +751.81 25.500911 +762.4 13.479053 + +# SampleName = Phosphatidylcholine lyso 14:0 +# InChI = InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 +# InChIKey = IGZPHNNYPPAPLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 526.31 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +177.64 0.41601 +191.17 1.26694 +192.16 0.967539 +195.87 0.551529 +213.7 0.176489 +215.04 0.211157 +229.54 0.497951 +249.96 0.620864 +283.21 3.381658 +284.19 2.335329 +285.1 4.872361 +300.94 0.526316 +302.89 0.942326 +327.09 3.085408 +328.14 7.06902 +329.09 21.575796 +330.26 2.43618 +345.02 0.740624 +428.28 0.29625 +452.04 100 +452.67 0.163883 +454.43 0.208005 +466.12 1.301607 +467.14 0.677592 +467.98 0.27734 +470.75 0.41601 + +# SampleName = Phosphatidylcholine lyso 20:1 +# InChI = InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- +# InChIKey = IDRKESNUEGURSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 608.39 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +214 0.978535 +255.09 1.157407 +282.97 0.547138 +309.18 0.736532 +352.09 1.999158 +409.07 0.789141 +419.27 0.568182 +508.33 1.336279 +515.09 0.904882 +520.85 3.061869 +522 2.072811 +525.69 1.241582 +534.11 100 +549.01 2.483165 +551.88 0.904882 +564.29 3.356481 +576.33 1.409933 + +# SampleName = Phosphatidylcholine lyso 22:6 +# InChI = InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- +# InChIKey = FTLVGMFFHDRYDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 626.35 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +200.98 0.394241 +298.02 0.279968 +327.26 0.805622 +342.42 0.711347 +343.37 0.199977 +385.27 0.477088 +439.03 0.2514 +484.66 0.742772 +494.17 0.411382 +496.23 0.217118 +526.13 0.254257 +551.96 100 +552.66 0.782768 +566.31 0.877043 +567.07 0.577077 +620.2 0.219975 + +# SampleName = Phosphatidylethanolamine 16:0-22:6 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = MPWUZHVZZKSTPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.08 2.957681 +230.19 0.192106 +238.74 0.221934 +249.05 3.222333 +255.07 68.049665 +256.17 5.449757 +257.17 0.178204 +266.66 0.165565 +270.85 0.248727 +273.25 0.269455 +283.12 62.797575 +284.12 4.210417 +309.13 0.684 +327.05 100 +328.05 12.877198 +378.32 0.222186 +383.32 0.429459 +390.5 0.394829 +434.18 2.500417 +437.4 0.182754 +452.06 51.506013 +453.2 2.27722 +464.22 0.29094 +505.19 0.464342 +506.24 1.558843 +506.89 0.095042 +524.05 4.516018 +525.11 0.895317 +762.15 0.112231 + +# SampleName = Phosphatidylethanolamine 16:0-22:7 +# InChI = InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h3,7,9,13,15,18-19,21-22,25,27,31,33,42H,1,4-6,8,10-12,14,16-17,20,23-24,26,28-30,32,34-41,45H2,2H3,(H,48,49)/b9-7-,15-13-,19-18-,22-21-,27-25-,33-31- +# InChIKey = YBNKGCKMYZMAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.51 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000100000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +246.8 11.505122 +255.02 65.957447 +256.03 5.988968 +281.01 100 +303.05 8.904649 +325.15 33.727344 +326.18 13.55398 +433.98 19.385343 +452.1 37.746257 +496.2 5.516154 +521.86 7.722616 +531.74 8.353034 +572.85 10.874704 +677.55 22.695035 +678.46 18.91253 +686.36 12.84476 +700.38 20.252167 +701.28 17.178881 + +# SampleName = Phosphatidylethanolamine 17:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- +# InChIKey = LUNHOOJLWJQRDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.52 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.94 2.603017 +260.03 0.413907 +269.06 32.726269 +270.27 0.67145 +303.09 100 +304.19 20.621781 +304.86 1.913171 +329.35 2.262693 +331.26 0.616262 +448.21 0.837013 +465.4 3.835541 +466.11 10.053348 +467.14 5.399191 +500.77 0.616262 +598.4 3.145695 +677.7 1.048565 +720.41 0.616262 + +# SampleName = Phosphatidylethanolamine 16:1-22:6 +# InChI = InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- +# InChIKey = ZJBSZOUPRJVSRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.49 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.15 88.796366 +254.34 16.65405 +283.2 49.507949 +283.88 14.004542 +326.62 19.000757 +327.25 100 +435.18 10.976533 +449.69 9.538229 +450.41 14.761544 +451.45 4.844815 +496.66 13.096139 +524.17 19.227858 +583.52 15.972748 + +# SampleName = Phosphatidylethanolamine 18:0-20:2 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- +# InChIKey = BDTZWAMVDWXHLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.23 0.54338 +261.1 0.851295 +283.1 26.100344 +284.35 3.731208 +293.88 1.35845 +307.21 100 +308.28 7.245064 +309.19 2.898026 +480.11 12.823764 +486.27 4.202137 +504.02 2.499547 +564.22 1.15921 + +# SampleName = Phosphatidylethanolamine 18:0-22:3 +# InChI = InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h21-22,26,28,32,34,43H,3-20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-21-,28-26-,34-32- +# InChIKey = SUKSMPBISVBNOS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.179277999990518 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.58 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.28 1.012507 +266.32 2.903514 +279.98 1.101846 +283.15 29.883859 +315.09 2.814175 +329.56 1.950566 +330.67 1.518761 +332.12 1.6081 +333.22 100 +334.35 8.546754 +355.33 0.759381 +462.07 3.365098 +479.97 9.053008 +481.23 1.771888 +530.06 2.039905 +709.12 5.196546 +728.25 5.136986 +729.19 2.278142 +731.29 2.099464 +735.47 4.124479 +746.5 1.682549 +780.12 2.45682 + +# SampleName = Phosphatidylethanolamine 18:0-22:6 +# InChI = InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = XYYHNDVKALDFHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.54 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.03 0.90206 +230.05 0.442781 +265.22 0.315749 +267.21 0.114934 +281.25 0.399979 +283.16 100 +284.15 7.214465 +309.25 0.464503 +310.53 0.144722 +327 71.668417 +328.14 9.212434 +344.23 0.310983 +419.37 0.255807 +462.08 1.52925 +479.03 0.181659 +480.11 39.709071 +481.18 3.593393 +505.84 1.611922 +507.51 0.180192 +524.07 1.73648 +525.14 0.301634 + +# SampleName = Phosphatidylethanolamine 18:0-22:4 +# InChI = InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- +# InChIKey = QDYAMUDPRJZWQB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 794.57 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.14 39.718174 +284.05 7.346135 +284.77 0.217587 +287.17 4.161774 +288.35 1.305519 +313.2 0.994681 +331.06 100 +332.18 20.43241 +333.35 0.24867 +462.05 1.761415 +480.13 21.979692 +481.11 2.500518 +510.54 0.967051 +528.38 0.918699 +529.21 1.084479 +671.95 0.414451 +708.25 0.559508 +711.55 0.538786 +718.59 0.659667 +719.37 1.101748 +720.44 1.965186 +730.68 6.593217 +733.95 0.953236 + +# SampleName = Phosphatidylcholine 14:0-20:5 +# InChI = InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h10,12,16,18,20-21,23,25,29,31,40H,6-9,11,13-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b12-10-,18-16-,21-20-,25-23-,31-29- +# InChIKey = WOZQMKGPSSBBKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.53 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.09 1.902566 +347.13 1.412511 +419.17 2.911502 +505.9 4.669934 +569.55 2.853848 +731.87 1.412511 +736.07 100 +737.06 2.853848 +743.86 8.705679 +760.56 1.412511 + +# SampleName = Phosphatidylethanolamine 18:2-20:4 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- +# InChIKey = VTQZPEHDNCIYJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.81 2.204635 +260.1 2.845299 +279.14 20.633126 +280.17 7.160354 +303.09 100 +304.14 8.950443 +420.93 2.524967 +458.2 0.716035 +476.01 23.271151 +477.06 2.091577 +500.33 1.394385 +525.49 1.262484 +652.26 2.920671 +679.34 1.563972 +688.16 2.072734 +688.86 1.24364 +717.88 3.41059 +743.31 0.829094 + +# SampleName = Phosphatidylcholine 14:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- +# InChIKey = LTAXKUDPWVWJJR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.54 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.34 1.344872 +505.97 0.491171 +633.57 0.497018 +738.06 100 +738.79 1.105134 +762.34 1.602152 +763.19 0.426851 +769.46 1.116828 + +# SampleName = Phosphatidylcholine 14:0-20:3 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h20-21,23,25,29,31,40H,6-19,22,24,26-28,30,32-39H2,1-5H3/b21-20-,25-23-,31-29- +# InChIKey = BYFLSLXMNRHKEZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.55 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +277.04 0.222515 +279.33 1.973793 +301.37 1.166145 +304.95 0.589253 +459.99 0.432669 +480.17 0.766441 +490.89 1.059008 +580.51 0.383221 +609.46 0.337894 +652.9 4.145377 +733.06 0.453272 +740.16 100 +741.12 0.56865 +755.36 1.524642 +764.08 77.278721 +765.2 4.133015 + +# SampleName = Phosphatidylcholine 15:0-18:2 +# InChI = InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,39H,6-21,23,25-27,29,31-38H2,1-5H3/b24-22-,30-28- +# InChIKey = OKOJVIBHOSGPIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.56 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +278.82 0.619959 +309.21 0.613292 +715.04 0.913272 +728.08 100 +728.87 1.039931 +742.97 1.079928 +770.16 0.446637 + +# SampleName = Phosphatidylcholine 15:0-16:0 +# InChI = InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 +# InChIKey = LLHISNQVRRYJGL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.91 0.68365 +259.18 1.273748 +301.19 1.597582 +303.47 0.496546 +329.27 1.518423 +405.12 0.302245 +469.06 0.503742 +545.66 4.087507 +695.98 0.266264 +704.13 100 +705.01 0.201497 +713.6 0.381405 +745.73 0.777202 + +# SampleName = Phosphatidylcholine 15:0-16:1 +# InChI = InChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,37H,6-25,27,29-36H2,1-5H3/b28-26- +# InChIKey = IHUFBQDVMMMJHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.55 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +257.14 7.024467 +267.35 2.722968 +316.33 2.683504 +327.16 7.53749 +328.26 4.262036 +328.9 1.617995 +418.18 3.157064 +694.17 8.24783 +694.9 6.432518 +702.06 100 +716.12 3.788477 +717.07 4.025257 +724.24 5.643252 +749.01 8.050513 + +# SampleName = Phosphatidylcholine 15:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- +# InChIKey = CLOJCJSOXWBGTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.24 1.722197 +447.12 1.620891 +505.15 0.551553 +544.78 0.923008 +742.55 1.1819 +751.58 16.085097 +752.25 100 +753.3 2.161189 +762.64 0.495272 +765.04 14.284106 +766.22 11.931562 +767.35 1.868528 +775.89 0.731652 + +# SampleName = Phosphatidylcholine 16:0-16:1 +# InChI = InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,38H,6-26,28,30-37H2,1-5H3/b29-27- +# InChIKey = QAFBBWZLSNOQGW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.56 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +231.14 0.049063 +253.13 0.827309 +255.09 0.304531 +279.07 0.049627 +281.21 1.301023 +282.03 0.240241 +283.24 0.182154 +284.57 0.059214 +285.24 0.173131 +286.26 0.036656 +327.14 0.215427 +328.07 0.212044 +329.11 3.134411 +330.07 0.142678 +391.2 0.033273 +460.37 0.094743 +477.55 0.176515 +478.23 1.102514 +479.51 0.214863 +480.44 0.090795 +504.47 0.059214 +523.23 0.124068 +524.13 0.04286 +525.66 0.040604 +671.37 0.036656 +708.25 0.15001 +716.09 100 +716.85 0.192306 +731.08 0.661508 + +# SampleName = Phosphatidylethanolamine 18:2-22:6 +# InChI = InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = UWCJYOTVTHYMRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.51 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.05 5.953278 +249.2 4.973625 +259.1 10.587792 +279.05 72.984175 +280.19 24.717408 +283.01 53.69254 +284.03 9.080633 +303.04 67.596081 +304.16 11.944235 +327.1 100 +328.19 22.343632 +422.78 1.996986 +462.31 6.744537 +476 57.648832 +476.96 8.44009 +500.03 2.411454 +501.04 3.31575 +502.34 2.411454 +524.2 17.445365 +580.72 1.394122 +609.29 2.524491 +687.74 6.25471 +700.14 2.034665 +703.08 4.973625 +726.38 6.103994 + +# SampleName = Phosphatidylcholine 16:0-16:0 +# InChI = InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 +# InChIKey = KILNVBDSWZSGLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.57 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.18 0.840833 +283.14 0.432904 +284.69 0.014214 +303.09 0.195741 +309.07 0.072895 +310.28 0.028224 +311.29 0.021117 +326.66 0.056448 +327.65 0.075332 +329.19 1.236781 +330.22 0.030661 +480.28 0.056448 +481.29 0.063555 +506.3 0.075332 +507.9 0.035331 +647.27 0.040001 +718.14 100 +718.84 0.206502 +733.14 0.692403 + +# SampleName = Phosphatidylcholine 15:0-22:6 +# InChI = InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,34-32- +# InChIKey = GEINPYKZLFHHIL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 850.56 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +563.31 0.903614 +709.17 1.452238 +768.07 2.44191 +776.14 100 +790.22 6.669535 +792.04 1.021945 +793.01 3.334768 + +# SampleName = Phosphatidylcholine 16:0-20:3 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- +# InChIKey = XWDUIGPTBYOBBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.16 0.202561 +281.32 0.054412 +305.25 0.637114 +328.86 0.024733 +440.91 0.089038 +480.25 0.151859 +530.14 0.075682 +631.91 0.070983 +697.25 0.04254 +723.38 0.031411 +768.15 100 +768.87 0.42565 +783.12 0.46819 +792.13 0.881968 + +# SampleName = Phosphatidylethanolamine 19:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = PITVJCPCBXGCHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.120850000025712 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.56 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.01 32.805024 +283.76 6.758373 +297.2 100 +298.32 11.782297 +304.13 9.0311 +327.06 40.610048 +328.22 15.311005 +357.46 15.221292 +358.41 4.186603 +464.03 3.618421 +476.15 3.4689 +494.31 47.099282 +523.68 1.913876 +543.72 3.110048 +725.16 4.844498 +728.83 12.021531 +730.08 76.674641 +730.79 5.352871 +768.16 3.648325 + +# SampleName = Phosphatidylcholine 16:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = IESVDEZGAHUQJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 864.58 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +327.31 0.235825 +462.37 0.029635 +480 0.124625 +719.1 0.056758 +745.14 0.070379 +790.02 100 +790.82 0.386042 +805.08 0.800777 + +# SampleName = Phosphatidylcholine 16:0-18:3 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- +# InChIKey = LTFQLMSVQQIRBG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.14 0.406568 +277.16 0.877223 +301.08 0.09165 +668.96 0.098541 +695.12 0.261858 +740.13 100 +740.77 0.516824 +754.62 0.551968 +755.24 0.285976 + +# SampleName = Phosphatidylcholine 16:0-18:2 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- +# InChIKey = PWJTWIQVMHNOLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.03 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.07 0.096577 +279.13 0.516249 +391.08 0.07648 +480.48 0.021984 +546.21 0.052944 +642.25 0.061859 +671.11 0.092743 +698.52 0.044196 +742.12 100 +742.85 0.312339 +756.92 0.509707 + +# SampleName = Phosphatidylethanolamine 22:6-22:6 +# InChI = InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RBDNSJMXMWTPCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.51 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +249.18 1.598561 +257.35 0.68938 +283.11 41.662504 +284.23 2.797482 +309.17 0.739335 +327.03 100 +327.98 7.842941 +506.2 3.007293 +523.99 66.030572 +525.12 7.53322 +752.56 0.919173 +759.71 2.917374 +760.38 6.903787 +784.09 1.428714 +797.22 1.079029 +832.03 1.029074 + +# SampleName = Phosphatidylcholine 16:0-20:4 +# InChI = InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- +# InChIKey = YRCYEVIWNSLKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 840.22 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.17 0.195443 +303.23 1.223733 +480.27 0.070797 +528.04 0.030507 +695.12 0.071028 +766.18 100 +781.08 0.516225 + +# SampleName = Phosphatidylcholine 16:0-20:5 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- +# InChIKey = RKFHFBWDNSYADY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.14 0.136806 +301.05 0.576222 +303.06 0.047447 +331.18 0.028205 +480.26 0.228802 +528.46 0.039803 +719.09 0.02346 +764.08 100 +764.85 0.201124 +779.06 0.802651 + +# SampleName = Phosphatidylcholine 16:0-22:5 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = MWXAIAMSOXOQJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.36 0.444617 +280.96 0.275239 +329.27 0.430502 +562.33 0.486961 +765.16 0.148206 +790.06 0.211722 +791.49 2.381877 +792.23 100 +807.16 0.405801 +846.35 0.40933 + +# SampleName = Phosphatidylcholine 16:1-18:1 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- +# InChIKey = QNRBHVUJSHOYGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.58 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.33 2.407193 +282.17 0.850735 +283.32 0.812065 +307.4 0.773395 +308.24 0.75406 +309.13 0.222351 +326.95 2.750387 +329.18 0.802398 +407.21 0.251353 +488.28 0.526875 +504.86 1.111756 +582.63 0.4157 +654.9 0.932908 +742.25 100 +743.37 1.79331 +756.41 0.497873 + +# SampleName = Phosphatidylethanolamine 22:6-24:6 +# InChI = InChI=1S/C51H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17-18,20-21,23,25-28,31-34,37-40,49H,3-5,7,10,13,16,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,11-9-,14-12-,17-15-,20-18-,23-21-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38- +# InChIKey = RYRYLVYZMTURGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.54 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +249.21 5.966278 +283.24 50.518807 +311.02 11.154345 +327.13 100 +327.98 6.420233 +337.21 4.020752 +340.87 7.522698 +354.87 66.212711 +355.58 9.662776 +491.04 5.317769 +537.33 5.447471 +552 85.667964 +620.94 5.252918 +735.87 10.830091 +775.39 3.11284 +788.11 16.731518 +801.86 8.300908 +804.33 11.867704 +845.18 4.539559 + +# SampleName = Phosphatidylethanolamine 22:0-18:1 +# InChI = InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- +# InChIKey = FCSKFRCOAHKOKI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.5205939999750626 +# MSLevel = MS2 +# IonizedPrecursorMass = 800.62 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.16 100 +282.19 13.235034 +283.28 0.529755 +337.29 1.695215 +339.28 54.608865 +340.29 13.98552 +403.46 0.776973 +418.53 0.573901 +459.83 1.085997 +477.98 1.271411 +480.45 0.626876 +518.08 1.447996 +531.22 1.871799 +536.19 24.421685 +620.28 0.573901 +638.52 0.432633 +657.41 1.156631 +678.47 0.379657 +682.84 3.346283 +710.17 3.346283 +713.19 2.622285 +716 2.931308 +717.22 3.046089 +718.22 0.971217 +732.11 2.119018 +765.29 2.171994 + +# SampleName = Phosphatidylcholine 16:1-16:1 +# InChI = InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26-29,38H,6-25,30-37H2,1-5H3/b28-26-,29-27- +# InChIKey = SOUQZYYFGDCZOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.55 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +276.27 6.087383 +279.27 3.845524 +280.2 5.252823 +283.04 5.580101 +284.16 7.9856 +285.09 1.472754 +294.15 3.878252 +303.15 1.472754 +303.96 1.832761 +324.97 2.012764 +328.1 3.518246 +422.62 1.472754 +477.24 1.112748 +636.12 3.027328 +714.08 100 +714.99 2.503682 +726.28 1.37457 +729.18 3.223695 +738.15 3.027328 +752.87 0.818197 +788.95 0.818197 + +# SampleName = Phosphatidylcholine 16:1-18:2 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- +# InChIKey = XSSJXFBQZLYYFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.2 0.270751 +255.23 0.110178 +279.05 0.591403 +282.85 0.120553 +284.17 0.05336 +305.28 0.179348 +306.33 0.030138 +326.97 0.308794 +328.29 0.126976 +460.01 0.027174 +477.91 0.0583 +486.08 0.083992 +502.32 0.067194 +503.02 0.124012 +505.17 0.297925 +525.12 0.065711 +559.08 0.09832 +576.79 0.182806 +577.49 0.058794 +652.74 0.063735 +727.4 0.061759 +740.11 100 +740.78 0.327075 +753.56 0.027174 +755.06 0.455534 +764.23 0.170949 +796.94 0.195652 + +# SampleName = Phosphatidylcholine 16:1-18:3 +# InChI = InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h18,20,23,25,28-31,40H,6-17,19,21-22,24,26-27,32-39H2,1-5H3/b20-18-,25-23-,30-28-,31-29- +# InChIKey = XIVMVZLGWNNXST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.54 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.87 1.692708 +481.52 0.78125 +500.92 1.736111 +502.29 1.627604 +604.56 1.855469 +711.42 1.638455 +727.36 2.376302 +738.18 100 +762.5 2.549913 + +# SampleName = Phosphatidylcholine 16:1-20:4 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- +# InChIKey = QSBABJGBCMSZOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +259.43 0.641296 +285.2 0.369471 +478.47 0.509342 +764.09 100 +764.84 0.095007 +778.02 0.591154 +779.14 1.108413 +787.97 2.525599 + +# SampleName = Phosphatidylcholine 17:0-18:2 +# InChI = InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/b26-24-,32-30- +# InChIKey = OQJXXHSQJJIDBN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.59 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +269.1 0.444955 +279.1 0.901989 +283.44 0.08358 +391.35 0.108219 +404.94 0.12223 +415.39 0.028504 +419.44 0.113534 +494.07 0.031403 +685.17 0.12223 +748.17 0.026089 +756.09 100 +756.86 0.296637 +768.62 0.071502 +769.39 0.070053 +770.23 0.183103 +771.13 0.429979 +787.3 0.075367 + +# SampleName = Phosphatidylethanolamine alkenyl 17:0-20:4 +# InChI = InChI=1S/C42H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,34,37,41H,3-12,14,16-18,21-22,24,26-28,30,32-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b15-13-,20-19-,25-23-,31-29-,37-34+ +# InChIKey = QTIWXGKYYKPQFH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.53 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.98 14.067694 +270.11 0.906618 +281.24 1.163494 +284.91 2.629193 +303.02 100 +304.22 6.270777 +349.8 1.707464 +375.14 0.815956 +432.06 3.278936 +433.45 7.177395 +450.22 33.590209 +451.31 2.886068 +637.21 1.072832 + +# SampleName = Phosphatidylcholine 16:1-20:5 +# InChI = InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,30-33,42H,6-9,11,13-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,32-30-,33-31- +# InChIKey = CRYGVKXXJSFPAW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.55 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +660.46 2.559359 +689.82 5.982115 +716.94 3.792784 +719.18 1.880974 +749.6 10.823312 +750.45 2.189331 +762.22 100 +775.96 4.656183 +778.02 4.995375 +815.81 1.726796 +838.14 7.64724 + +# SampleName = Phosphatidylcholine 17:0-20:5 +# InChI = InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26,28,32,34,43H,6-9,11,13-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,34-32- +# InChIKey = QNXFYUSBFXCOSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 852.57 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.2 3.67984 +301.36 0.902062 +778.11 100 +778.8 2.162085 +792.07 51.789805 +793.1 3.937572 +795.07 1.145475 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = QBAQUPWJTLVJBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999868844 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279 100 +280.16 8.141567 +281.17 8.08695 +282.07 1.110545 +307.16 11.411302 +308.05 2.272065 +309.46 0.382319 +362.65 0.240315 +389.79 0.240315 +418.34 0.884795 +436.24 1.813283 +444.08 0.327702 +446.21 7.307748 +447.49 0.571657 +462.19 3.597437 +462.89 0.502476 +464.11 20.696184 +465.26 3.808622 +601.83 0.35319 +621.62 0.251238 +642.8 0.16021 +666.41 0.790125 +682.92 0.196621 + +# SampleName = Phosphatidylcholine 17:0-22:6 +# InChI = InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34- +# InChIKey = KSRURLYJRNYEOH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.59 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +791.03 5.673485 +804.16 100 + +# SampleName = Phosphatidylcholine 18:0-16:0 +# InChI = InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3 +# InChIKey = BYSIMVBIJVBVPA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 820.61 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.25 0.576002 +283.28 0.220142 +304.03 0.050227 +311.1 0.506006 +329.14 0.562644 +330.18 0.201975 +462.35 0.035265 +508.15 0.187548 +581.85 0.069462 +626.53 0.02351 +656.67 0.041677 +701.36 0.093507 +732.24 0.101522 +733.25 0.044349 +737.87 0.10259 +746.14 100 +746.92 0.084423 +760.88 0.277315 +761.52 0.170984 +762.49 0.031525 +770.07 0.13465 +774.9 0.02351 + +# SampleName = Phosphatidylcholine 18:0-18:1 +# InChI = InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- +# InChIKey = OBRNLVIDOVBLPU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 846.62 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.11 0.889176 +283.27 0.191504 +362.89 0.0944 +506.21 0.039333 +508.15 0.095875 +727.44 0.077191 +764.12 0.049658 +772.12 100 +772.92 0.089729 +782.9 0.042283 +787.26 0.634002 +796.12 0.233787 + +# SampleName = Phosphatidylcholine 17:1-18:2 +# InChI = InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,29-32,41H,6-23,25,27-28,33-40H2,1-5H3/b26-24-,31-29-,32-30- +# InChIKey = FNRBLPPAKRRBCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 828.57 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.38 0.293122 +261.69 0.133755 +267.14 0.159367 +279.01 0.45818 +281.36 0.486639 +391.39 0.330118 +462.75 0.247588 +517.98 0.375651 +630.99 0.42403 +636.5 0.213438 +740.56 1.89533 +741.22 0.910669 +745.97 0.179288 +754.12 100 +755.08 0.478101 +769.54 0.537864 +771.1 0.133755 +777.96 0.301659 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:3 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,24,26,30,32,35,38,42H,3-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b21-19-,26-24-,32-30-,38-35+ +# InChIKey = IAZMKBZMIIUNID-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +267.18 0.571519 +286.63 0.094503 +287.23 0.184506 +303.15 2.328826 +303.98 0.510767 +305.1 100 +306.16 12.580159 +307.39 0.375762 +309.31 0.378012 +331.23 0.578269 +333.13 3.849875 +334 0.60527 +418.46 0.582769 +436.01 1.023783 +446.26 2.022816 +447.47 1.098036 +448.17 0.243008 +464.18 19.033369 +465.1 2.46608 +466.02 0.414013 +686.39 0.254258 + +# SampleName = Phosphatidylcholine 17:2-18:2 +# InChI = InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23-26,29-32,41H,6-22,27-28,33-40H2,1-5H3/b25-23-,26-24-,31-29-,32-30- +# InChIKey = GTDQVCDADITTFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.56 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.12 2.070064 +303.37 1.618896 +347.1 1.937367 +751.57 5.387473 +752.2 100 +753.2 2.521231 +762.47 1.937367 +765.53 1.778132 +766.35 6.210191 +777.17 5.52017 +810.48 2.521231 + +# SampleName = Phosphatidylcholine 18:0-20:4 +# InChI = InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- +# InChIKey = FALSXTSFRXGEBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 868.61 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +303.13 0.49931 +439.03 0.322512 +794.22 100 +809.03 0.565367 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:4 +# InChI = InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = LLGDMLIODPBDGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.01 0.49861 +233.94 0.036662 +253.33 0.138753 +254.95 0.036662 +261.27 0.11732 +265.2 0.187543 +266.27 0.076709 +281.22 0.119012 +282.09 0.050199 +287.21 4.685746 +288.16 0.414568 +294.67 0.059506 +302.99 0.040611 +311.13 0.032714 +313.13 0.700253 +329.22 0.491841 +331.12 100 +332.15 12.167711 +401.12 0.533298 +444.09 4.621446 +445.04 0.669231 +462.09 28.563451 +463.18 3.986339 +466.28 0.145804 +494.25 0.084042 +510.31 0.070787 +702.45 0.067685 +715.95 0.109705 +718.25 0.099271 +734.05 0.150316 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-20:1 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,35,38,42H,3-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-,38-35+ +# InChIKey = REJQSLUNBGQJLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +265.15 0.151573 +281.04 1.210116 +281.94 0.069098 +309.12 100 +310.21 5.808221 +328.48 0.061564 +401.01 0.307952 +438.28 0.087671 +444.06 2.788969 +445.16 0.457317 +462.1 15.263545 +463.21 0.860342 +465.33 0.039095 +488.1 0.097672 +489.98 0.256648 +694.01 0.160145 +711.49 0.024288 + +# SampleName = Phosphatidylcholine 18:0-18:2 +# InChI = InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- +# InChIKey = BHAATSGDDOXMJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.43 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.07 1.045683 +283.1 0.203344 +419.19 0.085945 +508.33 0.148497 +582.53 0.054807 +725.63 0.027384 +770.26 100 +785.08 0.812703 + +# SampleName = Phosphatidylcholine 18:0-18:3 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,31,33,42H,6-18,20,22-24,26,28-30,32,34-41H2,1-5H3/b21-19-,27-25-,33-31- +# InChIKey = FAUTUPCMPPIYHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +277 0.424942 +283.12 0.448306 +305.04 0.061332 +327.13 0.165012 +391.11 0.26139 +419.01 0.086157 +532.34 0.242407 +701.06 0.346086 +768.1 100 +768.84 0.322722 +783.18 0.588493 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-20:4 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- +# InChIKey = MAYZJBKZHVGHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +217.07 0.335442 +258.94 9.857198 +259.78 1.03987 +279.12 5.026835 +280.22 1.169254 +281.19 2.549358 +303.08 100 +304.12 15.37282 +419.13 0.987157 +420.14 3.900709 +438.17 60.3364 +439.1 6.004409 +462.08 0.833813 +610.33 0.30669 + +# SampleName = Phosphatidylcholine 18:2-20:5 +# InChI = InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,26-29,32-35,44H,6-9,11,13-15,17,19-21,24-25,30-31,36-43H2,1-5H3/b12-10-,18-16-,23-22-,28-26-,29-27-,34-32-,35-33- +# InChIKey = XAYMJCDXSDRVCT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.25 0.132357 +301.04 0.247636 +327.05 0.20067 +502.43 0.373588 +552.35 0.45471 +742.77 0.177188 +780.11 0.45471 +788.09 100 +788.76 0.576393 +802.36 0.189996 +803.33 0.371454 +804.31 0.320219 + +# SampleName = Phosphatidylethanolamine lyso 22:6 +# InChI = InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- +# InChIKey = TWBVHOYVCUOMJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 524.28 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011100111111111110010000000000000000000000000000 +148.84 0.139492 +152.73 0.337535 +175.01 0.266928 +177.11 0.1791 +184.72 0.237652 +189.28 0.229042 +191.11 2.865606 +192.17 0.101605 +195.9 0.790453 +200.94 0.1791 +202.11 0.072329 +202.99 0.101605 +205.4 0.278983 +206.1 0.08094 +213.87 4.524006 +225.26 0.198044 +229.11 2.305917 +230.28 0.101605 +248.99 1.398361 +281.27 0.194599 +283.07 42.484673 +284.18 1.945994 +297.17 0.149824 +309.4 0.094717 +327.02 100 +328.05 3.018874 +328.72 0.154991 +359.84 0.402976 +377.52 0.287594 +380.73 0.358201 +382.11 0.092994 +382.98 0.08094 +396.17 0.265206 +424.66 0.144658 +425.78 0.313426 +442.66 0.105049 +449.82 0.428808 +452.15 0.384033 +463.87 0.110216 +504.56 0.309981 + +# SampleName = Phosphatidylcholine 18:0-20:5 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,27,29,33,35,44H,6-9,11,13-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b12-10-,18-16-,23-22-,29-27-,35-33- +# InChIKey = QFBBGGXUDNWUMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +257.01 0.578181 +284.62 0.806411 +301.21 0.91799 +500.27 0.228229 +776.29 0.34488 +792.17 100 +807 0.289091 + +# SampleName = Phosphatidylcholine 18:0-22:6 +# InChI = InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- +# InChIKey = FAUYAENFVCNTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 892.22 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +552.21 1.37892 +818.08 100 +833.32 1.964488 + +# SampleName = Phosphatidylcholine 18:1-18:2 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- +# InChIKey = HZHAEVXGLQPJBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.21 0.520276 +281.12 0.778967 +303.18 0.034724 +304.31 0.053532 +305.23 0.026043 +504.38 0.04109 +506.15 0.11372 +723.02 0.077549 +765.79 0.105328 +767.58 10.195436 +768.24 100 +783.04 1.066594 +792.15 0.732958 +828.87 0.017651 + +# SampleName = Phosphatidylcholine 18:1-20:4 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- +# InChIKey = HYDKDXOLAXLJKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +327.22 0.820212 +505.73 0.502904 +792.18 100 +807.02 3.035383 + +# SampleName = Phosphatidylethanolamine alkenyl 20:1-22:6 +# InChI = InChI=1S/C47H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,33-36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,35-33-,36-34-,42-39+ +# InChIKey = GKRHXMAWUOFXDX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 800.56 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.25 4.201146 +255.22 2.143009 +281.24 5.07108 +283.16 47.379588 +284.14 8.402292 +309.07 1.633779 +327.16 100 +328.09 15.955867 +472.24 11.245491 +490.32 80.564396 +491.08 11.118184 +700.14 2.8432 +713.09 4.073838 +716.99 2.758328 +718.04 20.241884 +719.41 1.400382 +741.85 2.185445 +742.46 1.4216 +743.3 9.908763 + +# SampleName = Phosphatidylcholine 18:2-20:3 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,26-29,32-35,44H,6-21,24-25,30-31,36-43H2,1-5H3/b23-22-,28-26-,29-27-,34-32-,35-33- +# InChIKey = IIFIFYHDUBTVOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +555.54 6.676449 +792.21 100 +816.16 19.222304 + +# SampleName = Phosphatidylcholine 18:1-22:6 +# InChI = InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- +# InChIKey = SXQSZXLPXRGKHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 890.59 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.46 0.092979 +283.1 0.399129 +326.54 0.14287 +327.53 0.233581 +506.05 0.208636 +745.09 0.106586 +816.11 100 +816.85 0.2041 +830.88 0.675798 + +# SampleName = Phosphatidylcholine 18:3-18:2 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,30-33,42H,6-17,19,21-23,28-29,34-41H2,1-5H3/b20-18-,26-24-,27-25-,32-30-,33-31- +# InChIKey = JEJPTXPTKMRSCT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.28 0.131431 +328.24 0.224628 +542.39 0.372787 +737.87 0.399073 +756.4 0.360838 +764.17 100 +779.13 0.169666 +781 0.360838 +787.99 7.355366 +788.64 0.618921 + +# SampleName = Phosphatidylcholine 19:0-18:2 +# InChI = InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,32,34,43H,6-25,27,29-31,33,35-42H2,1-5H3/b28-26-,34-32- +# InChIKey = BESSFRQTRGTUBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 858.62 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.15 0.829783 +296.98 0.211172 +546.08 0.321727 +548.28 0.124219 +739.23 0.239743 +771.13 0.111797 +776.36 0.493149 +782.96 0.152789 +784.26 100 +798.19 0.073289 +799.2 0.70929 +806.45 0.091922 +815.02 0.109313 + +# SampleName = Phosphatidylcholine 19:1-18:2 +# InChI = InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,31-34,43H,6-25,27,29-30,35-42H2,1-5H3/b28-26-,33-31-,34-32- +# InChIKey = BLCTXUGKOYYBFA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 856.61 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +261.78 4.367155 +279.7 5.387029 +283.11 52.667364 +284.08 8.969665 +327.03 1.725941 +419.07 54.105649 +420.18 9.911088 +460.13 2.719665 +462.93 28.425732 +463.96 0.967573 +505.78 6.66841 +507.33 1.987448 +546.06 78.661088 +547.2 9.466527 +549.82 3.896444 +554.05 2.719665 +590.28 29.445607 +591.22 4.57636 +633.08 2.667364 +651.24 5.596234 +702.53 1.699791 +710.04 3.033473 +752.16 2.222803 +769.05 84.701883 +770.13 45.214435 +773.78 3.268828 +782.13 100 +782.76 1.307531 +796.09 2.719665 +797 1.412134 +835.66 2.144351 + +# SampleName = Phosphatidylcholine 20:0-18:2 +# InChI = InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- +# InChIKey = GUNFNSQQERLYDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 872.64 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +416.69 1.990664 +486.08 0.837452 +777.94 1.455244 +798.25 100 + +# SampleName = Phosphatidylcholine 19:0-18:1 +# InChI = InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h32,34,43H,6-31,33,35-42H2,1-5H3/b34-32- +# InChIKey = QKEFIMCGHFOKRT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 860.64 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +282.92 2.720478 +438.82 7.982063 +545.91 2.391629 +772.97 5.351271 +786.29 100 +817.01 1.793722 +860.62 3.139013 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-22:4 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,44H,3-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32- +# InChIKey = ZGPUIIVBMRUOLZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.35 0.209854 +279.28 0.260036 +279.98 0.570255 +287.2 3.453467 +288.39 0.314781 +306.69 0.967153 +307.33 1.605839 +308.29 0.260036 +309.32 0.866788 +313.3 0.465328 +331.1 100 +332.17 18.585766 +334.97 1.856752 +336.22 2.933394 +337.07 9.730839 +338.19 1.861314 +405 1.47354 +406.25 0.469891 +442.16 0.214416 +448.26 4.557482 +449.05 0.442518 +459.78 0.314781 +460.96 0.337591 +462.26 1.008212 +466.14 39.429745 +467.25 5.041058 +490.38 1.008212 +491.27 0.469891 +705.39 0.533759 +720.25 0.839416 +720.87 0.675182 +762.15 0.766423 + +# SampleName = Phosphatidylcholine 20:0-20:4 +# InChI = InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,23,25,29,31,35,37,46H,6-16,18,20-22,24,26-28,30,32-34,36,38-45H2,1-5H3/b19-17-,25-23-,31-29-,37-35- +# InChIKey = LKDQVYYANCMMNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 896.64 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +822.27 100 +837.04 3.314724 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 16:0 +# InChI = InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ +# InChIKey = LULXDGNUFGVYDS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.3487580000155504 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.28 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +139.84 6.403675 +152.95 0.873638 +166.05 1.612177 +195.8 100 +196.83 2.638926 +206.69 0.585427 +239.19 26.218139 +346.1 0.94569 +375.14 66.441502 +376.26 9.087634 +392.99 3.665676 + +# SampleName = Phosphatidylglyceride 18:0-22:6 +# InChI = InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = CLQKBJHAUYGCOB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.53 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +235.1 0.26527 +240.75 0.206704 +242.98 0.599442 +255.46 0.223929 +259.17 0.795811 +259.99 0.310056 +269.16 0.737245 +270.25 0.409963 +278.87 0.347952 +283.1 50.515038 +284.08 5.780825 +285.02 0.227375 +303.14 0.606332 +315.11 0.186034 +315.72 0.2446 +327.1 32.710924 +328.09 4.630172 +328.97 0.282496 +331.12 0.168808 +385.6 0.26527 +405.23 3.314156 +406.01 0.837152 +418.98 4.058291 +419.78 1.350467 +423.22 0.637338 +437.22 0.26527 +462.86 3.899817 +479.28 0.310056 +480.98 0.275605 +493.15 6.469838 +507.14 0.527095 +509.97 0.485755 +511.06 14.717332 +512.02 3.241809 +522.31 0.764805 +523.79 0.344507 +536.9 0.926723 +538.02 0.651118 +539.02 5.908292 +540.13 18.500017 +541.13 5.977194 +541.89 1.371137 +555.01 0.206704 +563.31 1.660523 +564.25 1.333241 +565.21 0.323836 +566.53 0.978399 +567.57 1.00596 +716.07 0.950839 +733.02 25.94481 +734.12 9.649637 +734.74 0.217039 +735.34 0.303166 +738.13 100 +739.18 41.482068 +740.23 0.26527 +746.05 3.393392 +764.02 0.492645 +767.99 0.888828 +768.82 0.4892 +769.99 0.702794 +801.6 0.310056 +802.55 0.148138 +804.71 1.067971 +819.73 0.861267 +820.37 24.832053 +821.31 1.860337 + +# SampleName = Phosphatidylcholine alkenyl 16:0-22:6 +# InChI = InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38+ +# InChIKey = QICWUUGBNFIZAZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.58 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +327.19 0.640342 +432.27 0.760406 +738.29 2.327908 +761.16 0.493597 +765.85 2.994931 +774.15 100 +789.56 1.033885 +791.49 0.60699 + +# SampleName = Phosphatidylcholine alkenyl 16:0-20:4 +# InChI = InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ +# InChIKey = WPFUZBNWEKXHJI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 824.58 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.16 0.863781 +303.1 0.397247 +468.11 0.392628 +567.17 0.776017 +646.6 0.240196 +714.4 0.665158 +735.99 2.009331 +737.21 0.498868 +742.38 0.401866 +750.16 100 +766.06 0.263292 +803.9 1.279505 + +# SampleName = Phosphatidylcholine alkenyl 16:0-16:0 +# InChI = InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ +# InChIKey = PEWXKAOBUSBJLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.7 1.563061 +283.13 49.946101 +284.02 6.791232 +302.52 0.95221 +304.3 0.95221 +327.14 100 +328.12 8.947179 +329.17 14.714337 +330.21 1.149838 +405.91 2.623069 +418.84 0.754581 +422.99 1.598994 +446.33 2.407474 +448.11 14.444844 +449.21 1.257636 +464.34 6.809199 +466.18 94.232842 +467.15 14.31908 +537.08 3.251886 +684.64 1.383399 +694.76 1.76069 +700.51 1.257636 +702.13 78.49443 +702.76 1.347467 +715.76 3.23392 + +# SampleName = Phosphatidylcholine 22:0-18:2 +# InChI = InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h29,31,35,37,46H,6-28,30,32-34,36,38-45H2,1-5H3/b31-29-,37-35- +# InChIKey = WRWYRAWKRKLJLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 900.67 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +781.99 6.914153 +797.19 9.234339 +826.17 100 +864.22 3.990719 + +# SampleName = Phosphatidylcholine alkenyl 18:0-20:4 +# InChI = InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,38,41,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33-,41-38+ +# InChIKey = HCYYHDMAKLYNDP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 852.61 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +329.09 3.229399 +441.07 1.753898 +444.87 2.060134 +730.83 2.477728 +742.1 3.173719 +743.19 3.479955 +771.07 5.206013 +778.23 100 +838.32 1.419822 + +# SampleName = Phosphatidylinositol 16:1-18:1 +# InChI = InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,35,38-43,46-50H,3-24,29-34H2,1-2H3,(H,51,52)/b27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = KIDMVLLBZCDJPI-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820000163556 +# MSLevel = MS2 +# IonizedPrecursorMass = 833.52 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +241 6.280992 +281.23 33.057851 +282.25 11.790634 +296.97 9.807163 +388.97 16.749311 +416.96 26.887052 +418.31 8.980716 +550.96 59.283747 +552.14 5.509642 +579.12 100 +580.06 16.694215 +597.1 24.022039 +647.73 8.484848 +759.23 4.738292 +773.04 12.121212 + +# SampleName = Phosphatidylcholine alkyl 16:0-16:0 +# InChI = InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 +# InChIKey = WOTHHEHCEYHCFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.60 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.08 1.09702 +285 1.345989 +328.97 9.172956 +330.2 5.415078 +359.2 1.252626 +405.23 0.229518 +448.03 0.455147 +466.37 8.414378 +518.16 0.229518 +658.72 0.455147 +704.24 100 +705.39 0.190617 + +# SampleName = Phosphatidylcholine lyso 16:0 +# InChI = InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 +# InChIKey = NEGQHKSYEYVFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 554.54 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +255.04 0.277481 +319.86 0.016769 +391.13 0.068007 +405.04 0.034791 +435.2 0.047237 +446.06 0.017214 +449.71 0.041984 +480.16 100 +494.25 0.024447 +495.14 0.450427 +542.65 0.017295 + +# SampleName = Phosphatidylcholine lyso 18:0 +# InChI = InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 +# InChIKey = IQGPMZRCLCCXAG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 582.38 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +283.3 0.023911 +297.93 0.012818 +462.78 0.01553 +508.12 100 +508.76 0.185615 +523.09 0.172797 +526.15 0.018241 +550.15 0.012818 +561.97 0.013065 + +# SampleName = Phosphatidylcholine alkyl 16:0-22:5 +# InChI = InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,33,35,45H,6-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b16-14-,22-20-,25-24-,29-27-,35-33- +# InChIKey = JMQLAFWVISATAG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 852.61 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +563.24 0.828609 +720.17 0.795901 +765.25 0.643262 +769.97 1.537287 +778.22 100 +834.14 1.384649 + +# SampleName = Phosphatidylcholine alkyl 16:0-22:6 +# InChI = InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33- +# InChIKey = QQQQNYAHSSIZBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 850.60 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +327.42 0.860006 +736.24 0.271581 +755.9 1.804074 +757.24 1.176851 +763.48 0.750081 +768.26 1.429033 +776.26 100 +791.39 0.795344 +798.16 1.228581 + +# SampleName = Phosphatidylinositol 16:0-20:3 +# InChI = InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = TYVNWAWTRSCTFD-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.796718000055989 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.54 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.99 7.520325 +255.12 33.699187 +256.4 8.495935 +258.88 4.796748 +260.94 1.341463 +296.88 13.04878 +297.87 2.03252 +304.08 7.96748 +305.18 6.422764 +305.97 5.406504 +306.92 6.178862 +390.96 100 +391.66 2.886179 +392.29 3.658537 +409.24 2.113821 +439.94 2.723577 +440.83 32.642276 +442.54 2.03252 +444.34 9.471545 +445.33 7.682927 +463.23 3.902439 +478.6 4.552846 +553.16 66.178862 +554.03 24.634146 +571.27 12.276423 +603.08 48.617886 +604.09 10.121951 +653.94 6.504065 +772.04 18.495935 +776.77 3.739837 +777.53 2.03252 +785.3 5.243902 +799.24 7.154472 + +# SampleName = Phosphatidylinositol 16:1-20:4 +# InChI = InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = BYKLOOOZTSWGPM-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 855.50 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +241.05 5.943152 +252.94 25.839793 +254.01 4.134367 +296.76 4.56503 +303.26 18.260121 +304.22 16.27907 +389.22 46.425495 +438.61 9.388458 +550.96 100 +552.18 7.149009 +568.85 62.5323 +569.67 11.024978 +601.22 6.976744 +679.57 23.514212 +768.12 8.440999 + +# SampleName = Phosphatidylcholine alkyl 18:0-18:2 +# InChI = InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,43H,6-24,26,28-30,32,34-42H2,1-5H3/b27-25-,33-31- +# InChIKey = BXRBEIASHZFHSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.63 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +326.65 0.486596 +328.28 0.69776 +494.34 0.991553 +499.97 1.22108 +518.15 1.358795 +519.36 2.074917 +665.55 0.339699 +707.02 0.96401 +756.15 100 +757.01 2.983841 +757.7 0.881381 +769.67 0.330518 +772.08 1.441425 + +# SampleName = Phosphatidylcholine lyso 16:1 +# InChI = InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- +# InChIKey = GMEZONVWGDDWOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.33 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +314.24 0.128748 +356.83 0.407703 +389.37 0.600826 +410.14 1.046081 +426.3 0.182394 +452.19 0.324553 +467.72 0.206534 +470.17 0.14216 +476 0.426479 +478.12 100 +491.68 0.375516 +492.93 0.437208 +508.47 0.177029 +531.12 0.584733 + +# SampleName = Phosphatidylinositol lyso 20:4 +# InChI = InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h7-8,10-11,13-14,16-17,22,24-30,32-36H,2-6,9,12,15,18-21H2,1H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t22?,24-,25-,26+,27-,28-,29-/m1/s1 +# InChIKey = GCTCZDZDLCVEBR-SQKDYRIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.1123619999580114 +# MSLevel = MS2 +# IonizedPrecursorMass = 619.29 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000100000011000000001001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +222.82 13.35056 +240.74 24.375538 +303.1 100 +314.99 31.007752 +316.02 28.423773 +333.11 5.598622 +335.29 20.671835 +414.62 6.029285 +439.06 57.881137 +439.89 8.182601 +475.87 4.56503 +520.23 6.718346 +536.7 4.995693 +538.06 11.111111 +547.17 11.886305 +559.11 14.814815 +562.17 4.995693 +595.4 5.598622 + +# SampleName = Phosphatidylcholine lyso 17:0 +# InChI = InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 +# InChIKey = ODFZXVWAVNPFPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 568.36 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +387.3 0.298415 +392.87 0.812924 +448.95 1.049599 +465.43 0.761474 +468.83 0.782054 +469.53 0.936407 +477.69 1.986005 +486.2 1.841943 +493.61 21.084585 +494.24 100 +498.13 0.411607 +507.78 2.747479 +508.41 0.57625 +536.45 0.58654 +548.13 0.699732 +550.1 1.399465 + +# SampleName = Phosphatidylserine 18:1-20:5 +# InChI = InChI=1S/C45H76NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h8,10,14,16,20-21,25,27,30-33,42-43H,4-7,9,11-13,15,17-19,22-24,26,28-29,34-40,46H2,1-3H3,(H,50,51)/b10-8-,16-14-,21-20-,27-25-,32-30-,33-31- +# InChIKey = JZGHLLUAMKCKPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -18.49364199995307 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.50 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000001000011000010001001010101101101110100011101011111000101111000011110111111111110010000000000000000000000000000 +255.07 5.702648 +256.18 1.315996 +283.15 1.253329 +284.77 2.208993 +326.99 1.613661 +391.09 13.05029 +392.29 0.986997 +409.03 1.911327 +410.12 2.318659 +463.13 3.14899 +564.82 1.284662 +719.05 100 +720.08 49.193169 +731.87 2.757324 +806.37 2.052326 + +# SampleName = Phosphatidylcholine lyso 18:2 +# InChI = InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- +# InChIKey = HQNGWMLDFPEZSR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 578.35 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +504.09 100 +519.17 0.381877 +527.49 0.498382 +528.17 2.084142 +578.41 0.157929 + +# SampleName = Phosphatidylcholine lyso 18:1 +# InChI = InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- +# InChIKey = WZSWWJLIQCVBRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 580.36 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +204.13 0.058726 +280.96 0.115774 +480.12 0.077183 +487.13 0.115774 +505.94 100 +506.61 0.642628 +519.79 0.144298 +530.27 0.226514 + +# SampleName = Phosphatidylcholine lyso 19:0 +# InChI = InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3 +# InChIKey = FPTNXEGPLIELIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 596.39 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +366.62 2.330271 +367.67 1.680484 +509.16 1.994174 +522.12 100 +536.51 6.721936 + +# SampleName = Phosphatidylcholine lyso 20:2 +# InChI = InChI=1S/C28H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h16-17,19-20,27,30H,5-15,18,21-26H2,1-4H3/b17-16-,20-19- +# InChIKey = UYFMNJBGVSPBGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 606.38 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +464.2 1.110874 +516.22 3.03354 +518.11 1.345866 +523.8 3.439436 +527.48 2.862636 +531.36 4.058962 +532.11 100 +563.37 4.144414 + +# SampleName = Phosphatidylcholine lyso 20:1 +# InChI = InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- +# InChIKey = IDRKESNUEGURSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 608.39 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +245.09 2.693358 +281.12 0.618744 +409.68 1.437671 +433.67 1.146497 +451.87 1.747043 +504.27 1.983621 +520.96 2.984531 +534.15 100 +575.92 3.039126 + +# SampleName = Phosphatidylcholine lyso 20:3 +# InChI = InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h13-14,16-17,19-20,27,30H,5-12,15,18,21-26H2,1-4H3/b14-13-,17-16-,20-19- +# InChIKey = BLWVEPQPFFTFIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 604.36 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +305.28 0.568666 +424.2 0.227927 +451.24 0.453551 +462.46 0.435133 +504.18 0.370669 +530 100 +530.8 0.541038 +541.22 0.186486 +543.35 0.253252 +544.47 0.709106 +545.07 0.16116 +563.19 0.108208 +574.22 0.778174 +586.03 0.202602 + +# SampleName = Phosphatidylserine 19:0-22:6 +# InChI = InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = KQUCBTRVYDUHMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.54 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.39 0.431026 +296.76 0.34647 +303.19 1.804533 +328 0.160861 +330.91 0.146425 +418.54 0.140238 +429.27 0.243354 +432.98 0.736249 +434.22 0.138176 +462.95 0.278414 +480.05 0.276351 +534.2 0.183547 +706.85 0.350595 +747.12 1.272454 +747.75 0.296975 +750.28 1.614799 +761.11 5.650766 +762.08 1.097156 +766.12 100 +767.1 0.414527 +772.93 0.195921 +797.97 0.468147 +807.47 0.202108 +810.68 0.11549 + +# SampleName = Phosphatidylcholine lyso 20:5 +# InChI = InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h7-8,10-11,13-14,16-17,19-20,27,30H,5-6,9,12,15,18,21-26H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19- +# InChIKey = OYUDYTIZCLNYHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 600.33 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000100101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +235.96 0.486735 +237.93 0.258715 +291.8 0.38588 +299.97 0.30695 +301.75 0.469195 +359.72 0.33326 +394.65 0.60513 +395.86 0.18417 +422.83 0.565665 +456.27 3.477308 +457.82 2.109187 +458.91 1.732076 +467.92 0.51743 +518.09 0.679676 +518.78 0.162245 +525.33 1.657531 +526 100 +539.44 0.311335 +540.16 0.819996 +540.94 0.591975 +558.35 0.407805 +563.94 0.407805 + +# SampleName = Phosphatidylcholine lyso 20:4 +# InChI = InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- +# InChIKey = XHKVQFBZSMLFNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 602.35 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +241.98 0.073409 +303.21 0.233647 +460.91 0.165763 +474.01 0.069463 +528.02 100 +542.99 0.565962 +552.17 1.215594 + +# SampleName = Phosphatidylethanolamine 15:0-22:6 +# InChI = InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- +# InChIKey = WIJRNOBSWIZHST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.49 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.19 60.378549 +242.04 8.29653 +283.15 75.962145 +284.1 15.457413 +327.09 100 +328.03 6.119874 +420.28 3.154574 +437.94 37.192429 +438.98 3.059937 +463.2 5.299685 +524.16 6.182965 +538.31 4.132492 +705.61 2.460568 + +# SampleName = Phosphatidylethanolamine 15:0-20:4 +# InChI = InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h13,15,18-19,21,23,27,29,38H,3-12,14,16-17,20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b15-13-,19-18-,23-21-,29-27- +# InChIKey = LXBLQTXTKDXBMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.49 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +213.55 2.433372 +240.96 44.611819 +242.19 1.776748 +259.36 12.591734 +260.22 4.171495 +268.33 3.167246 +281.33 3.360371 +303.12 100 +304.06 13.750483 +437.98 16.917729 +439.08 1.776748 +497.73 2.471997 +643.03 5.948243 + +# SampleName = Phosphatidylethanolamine 16:0-16:1 +# InChI = InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,35H,3-23,25,27-34,38H2,1-2H3,(H,41,42)/b26-24- +# InChIKey = NJQOUKFMDSLWNH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 688.49 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.07 100 +254.09 10.963072 +255.16 48.562736 +256.15 2.014268 +281.26 1.468737 +391.02 1.248426 +432.14 1.416282 +449.01 6.934536 + +# SampleName = Phosphatidylethanolamine 16:0-18:2 +# InChI = InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- +# InChIKey = JXRDSKPCJNWQEG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -277.9289579999613 +# MSLevel = MS2 +# IonizedPrecursorMass = 714.23 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +213.88 0.041648 +233.23 0.116236 +255.01 28.606735 +261.18 0.51587 +279.05 100 +279.85 0.036064 +378.15 0.041648 +414.84 0.053669 +434.04 0.907079 + +# SampleName = Phosphatidylethanolamine 16:0-18:1 +# InChI = InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- +# InChIKey = RECBGBLFDMTQRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 716.52 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +213.9 0.102941 +255.09 28.437132 +256.08 0.62652 +274.24 0.046146 +281.08 100 +282.14 1.408634 +300.89 0.061528 +377.94 0.056795 +391.21 0.049696 +434.06 0.802229 + +# SampleName = Sphingomyelin d18:2-C18:0 +# InChI = InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h24,26,32,34,39-40,44H,6-23,25,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b26-24+,34-32+/t39-,40+/m1/s1 +# InChIKey = GCHHFAWECQPLHL-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 787.60 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +281.2 1.68782 +282.16 0.580888 +417.07 4.82842 +418.14 1.120364 +419.23 0.134309 +435.16 0.922257 +436.07 0.428671 +437.07 0.167887 +516.92 0.087301 +521.8 0.127594 +625.1 0.228326 +682.64 0.063797 +699.08 11.777808 +700.1 22.429655 +701.13 4.237459 +713.32 100 +713.99 0.180198 +726.55 0.603273 +727.17 0.440982 +728.1 0.241757 +744.74 0.239518 + +# SampleName = Phosphatidylserine 20:4-22:6 +# InChI = InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,44-45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = ZGLJCKUIELGDPR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.50 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.16 1.699109 +283.12 5.047839 +439.16 12.487628 +440.18 3.513692 +462.12 2.358957 +462.9 3.959089 +481.12 1.319696 +482.11 0.577367 +550.97 2.721874 +677.59 2.161003 +723.83 1.270208 +731.17 1.418674 +767.03 100 +768.07 33.190366 +802.55 1.418674 + +# SampleName = Phosphatidylethanolamine 16:0-18:3 +# InChI = InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,20,22,26,28,37H,3-14,16,18-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b17-15-,22-20-,28-26- +# InChIKey = BXKYCESYRFZXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 712.49 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.18 0.99065 +255.03 30.058994 +256.34 0.795859 +257.05 0.461932 +275.17 0.450801 +277.07 100 +278.13 13.524043 +279.2 0.823687 +280.01 0.322796 +293.21 0.322796 +296.06 0.272707 +391.21 0.951692 +403.26 0.289403 + +# SampleName = Phosphatidylethanolamine 16:0-20:1 +# InChI = InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- +# InChIKey = QRLWPEYQYHTNGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.87915000007888 +# MSLevel = MS2 +# IonizedPrecursorMass = 744.55 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.09 24.026013 +256.42 1.101945 +280.24 0.307099 +281.38 0.740652 +283.29 3.582827 +309.16 100 +310.15 14.277112 +390.98 0.596134 +434.6 0.776781 +441.07 0.264949 +452.02 8.375986 +453.1 0.921298 +466.81 1.342807 +480.21 0.560005 +636.55 0.367315 +643.97 0.331186 +653.96 0.433552 +679.61 0.228819 +680.85 6.641778 +717.96 0.331186 +721.9 1.601734 +723.73 1.58367 + +# SampleName = Phosphatidylethanolamine 16:0-20:4 +# InChI = InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = ARFPLDYYIYCLNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -207.92895800013866 +# MSLevel = MS2 +# IonizedPrecursorMass = 738.30 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +214.16 0.138669 +255.11 35.012367 +257.24 0.211911 +259.08 8.041982 +267.13 0.143253 +282.96 0.153359 +285.09 0.124709 +301.22 0.704702 +303.01 100 +348.58 0.119499 +434.07 1.421594 +452 25.146848 +452.6 0.1469 +481.87 0.940471 +500.03 2.783699 + +# SampleName = Phosphatidylethanolamine 16:0-20:5 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- +# InChIKey = QLFZCNOCZYRVAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +215.09 0.195308 +223.18 0.246355 +255.06 55.742726 +256.07 2.428036 +257.1 25.192534 +258.19 0.403933 +265.24 0.739064 +277.4 0.346228 +283.14 1.194043 +301.03 100 +302.05 5.362097 +380.58 0.310718 +434.13 1.602415 +452.12 33.184633 +453.09 1.631267 +479.97 1.604634 +480.9 0.108751 +498 2.612247 +499.16 0.097654 + +# SampleName = Phosphatidylethanolamine 16:1-18:2 +# InChI = InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,37H,3-19,21,23-24,29-36,40H2,1-2H3,(H,43,44)/b22-20-,27-25-,28-26- +# InChIKey = FRABUNWXDQTBFH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 712.49 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.07 29.978668 +254.21 3.314033 +260.93 1.112296 +279.09 100 +280.2 6.292854 +388.53 0.853268 +429.4 1.295139 +432.21 0.678044 + +# SampleName = Phosphatidylethanolamine 16:1-20:4 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- +# InChIKey = TUAWQIYXFSBSNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.1 46.573058 +254.11 3.247038 +259.13 6.92409 +259.99 0.640632 +281.14 1.254936 +285.25 1.448004 +303.07 100 +304.14 17.279509 +432.11 2.30803 +433.25 0.886354 +450 23.519087 +451.34 1.18473 +454.91 1.202282 +482.14 2.413339 +483 1.000439 +499.85 1.237385 +592.89 3.905222 +662.26 1.211057 + +# SampleName = Phosphatidylethanolamine 16:0-22:6 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = MPWUZHVZZKSTPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 222.0710420000387 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.73 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +226.05 0.389706 +229.14 2.250015 +241.11 0.43005 +246.21 0.093928 +249.21 0.96777 +255.09 61.670997 +256.21 7.135359 +281.28 0.099575 +283.07 46.221938 +284.03 7.728231 +284.64 0.366929 +309.04 0.089599 +327.01 100 +328.11 13.796496 +434.28 2.809946 +435.09 0.800054 +452.04 40.880568 +453.15 5.307928 +505.78 2.275364 +507.22 0.167151 +523.91 4.156065 +524.52 0.117395 +525.15 0.109175 +719.1 0.139795 +735.12 0.079999 + +# SampleName = Phosphatidylethanolamine 16:1-20:5 +# InChI = InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,27-30,39H,3-6,8,10-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,29-27-,30-28- +# InChIKey = ACLGJPXDLXCCME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.3711700000367273 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.48 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.11 91.657638 +253.86 16.197183 +255.41 4.171181 +256.92 18.689057 +258.19 6.013001 +301.09 100 +301.97 9.534128 +303.07 3.575298 +450.08 79.577465 +502.9 7.638137 +635.48 15.709642 +636.42 2.654388 +646.4 3.358613 +651.99 7.042254 +693.06 6.663055 + +# SampleName = Phosphatidylethanolamine 17:0-20:3 +# InChI = InChI=1S/C42H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,23,25,29,31,40H,3-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b20-19-,25-23-,31-29- +# InChIKey = VDLZAIRAJICUJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.54 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +269.1 39.70902 +270.17 8.962173 +279.1 0.989331 +297.37 1.648885 +305.15 100 +306.2 13.559651 +414.96 1.319108 +466.13 17.012609 +467.16 1.202716 +485.26 6.14937 +489.56 1.881668 +548.9 1.222114 +622.07 2.327837 +672.45 2.754607 +696.33 3.045587 + +# SampleName = Phosphatidylethanolamine 16:1-22:6 +# InChI = InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- +# InChIKey = ZJBSZOUPRJVSRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.49 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.18 1.046278 +250.09 0.442656 +253.15 65.674044 +254.14 8.772636 +257.15 1.656606 +259.1 1.804158 +271.12 0.47619 +279.13 4.439973 +280.11 0.328638 +281.07 0.442656 +283.12 47.692824 +284.14 10.710932 +300.87 0.965795 +303 0.556673 +303.89 0.442656 +308.91 2.448021 +327.1 100 +328.18 10.328638 +425.24 0.409121 +432.2 2.521797 +433.15 1.046278 +450.07 35.821596 +451.1 7.250168 +474.26 0.442656 +476.01 0.36888 +505.99 1.703555 +523.83 3.42723 +524.91 0.925553 +579.43 0.516432 +686.32 0.556673 + +# SampleName = Phosphatidylethanolamine 17:0-18:2 +# InChI = InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,27,29,38H,3-20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b23-21-,29-27- +# InChIKey = FGLSWIGNKJQROW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.52 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +260.61 0.269961 +261.27 0.297229 +269.12 31.560864 +270.2 2.336933 +279.1 100 +280.05 9.339551 +281.31 0.190881 +293.21 0.158159 +448.16 0.608093 +449.34 0.250873 +466.12 14.299738 +467.02 1.521597 +475.91 0.482657 + +# SampleName = Phosphatidylethanolamine 17:1-18:2 +# InChI = InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,26-29,38H,3-20,22,24-25,30-37,41H2,1-2H3,(H,44,45)/b23-21-,28-26-,29-27- +# InChIKey = NXIAGSLBMLOYBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.51 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +265.1 3.878514 +267.16 30.946029 +268.12 15.124153 +279.09 100 +280.14 10.753129 +389.93 2.134209 +457.84 1.539093 +464.06 18.120254 +476.08 1.539093 +564.88 0.841371 +707.76 2.852452 + +# SampleName = Phosphatidylethanolamine 17:0-22:6 +# InChI = InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- +# InChIKey = WVGREBRFGJNLSB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.52 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.22 2.221527 +231.42 0.69879 +248.92 1.293283 +269.16 63.120567 +270.15 7.259074 +281.02 1.939925 +283.16 69.253233 +284.12 2.398832 +305.95 1.585315 +327.03 100 +328.15 18.815186 +331.17 2.920317 +332.2 1.814768 +406.23 0.949103 +447.41 1.230705 +448.12 4.609929 +453.02 1.825198 +466.05 51.908636 +467.03 9.052983 +505.9 5.246141 +524.11 3.1602 +525.03 0.813517 +626.79 1.0534 +715.76 1.574885 +717.57 0.896955 + +# SampleName = Phosphatidylethanolamine 17:0-22:5 +# InChI = InChI=1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,31,33,42H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-21-,27-25-,33-31- +# InChIKey = TZKBOGGOMRCSLO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.229086000004827 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.53 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +269.18 55.693519 +270.12 9.024833 +273.24 3.543307 +285.06 9.206541 +295.09 9.84252 +303.03 3.179891 +310.79 3.69473 +327.14 5.330103 +329.18 95.427014 +330.2 24.591157 +331.1 2.695336 +447.37 1.998789 +464.22 3.513022 +465.38 6.117505 +466.11 16.929134 +467.46 2.998183 +508.17 4.118716 +530.87 3.725015 +704.1 100 +704.73 18.20109 +733.83 1.786796 +734.99 3.452453 + +# SampleName = Phosphatidylethanolamine 17:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- +# InChIKey = LUNHOOJLWJQRDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.52 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +214.1 0.265468 +233.34 0.13587 +259 8.81689 +260.18 2.301421 +269.11 46.720318 +270.31 1.824833 +279.48 0.123328 +286.02 0.41806 +303.09 100 +304.21 10.056438 +305.01 0.13587 +329.3 0.478679 +391.95 0.112876 +404.68 0.677258 +448.2 0.963629 +463.98 0.806856 +465.53 2.08194 +466.14 23.921405 +467.14 1.992057 +481.99 1.170569 +483.09 0.217391 +500.06 1.839465 +501.35 0.112876 +632.01 0.148411 +691.6 0.123328 +701.71 0.514214 + +# SampleName = Phosphatidylethanolamine 18:0-18:1 +# InChI = InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- +# InChIKey = YNUVHPZRNQDFHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 744.55 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +252.86 0.148513 +278.96 0.176016 +281.13 100 +282.08 7.179239 +283.15 33.876415 +284.18 2.375111 +308.99 0.056105 +340.43 0.105609 +418.82 0.061605 +460.06 1.148502 +461.96 0.689761 +462.93 0.510445 +478.08 1.388324 +478.77 0.038503 +480.14 12.599421 +481.21 1.379523 +680.93 0.822873 +684.46 0.056105 +723.78 0.049504 + +# SampleName = Phosphatidylethanolamine 18:0-16:0 +# InChI = InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) +# InChIKey = JRTZGTYHEHCHTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 718.54 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.06 100 +256.08 9.885057 +265.27 2.04023 +283.18 49.281609 +434.29 2.844828 + +# SampleName = Phosphatidylethanolamine 17:1-22:6 +# InChI = InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,30-33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-29,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,32-30-,33-31- +# InChIKey = PKKFLKWXJRZTFJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.51 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.08 9.674108 +267.09 78.752887 +268.4 6.338209 +280.99 4.157044 +283.17 43.95689 +283.99 10.05902 +327.1 100 +328.2 15.730049 +403.26 3.310239 +404.94 3.002309 +447.34 3.310239 +464.02 36.079035 +465.12 8.750321 +524.07 1.590967 +627.28 5.824994 +638.28 4.157044 +700.15 4.747241 + +# SampleName = Phosphatidylethanolamine 18:0-18:2 +# InChI = InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- +# InChIKey = CJVLBVKIFVTUPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -299.22908599996845 +# MSLevel = MS2 +# IonizedPrecursorMass = 742.24 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +243.26 0.042631 +259.21 0.099578 +261.09 0.118508 +265.21 0.036268 +279.14 100 +283.14 37.2364 +283.76 0.141255 +307.06 0.091148 +402.32 0.054561 +406.37 0.036268 +457.9 0.82176 +458.51 0.009226 +462.07 1.183487 +476.05 1.117631 +480.08 16.315253 +480.68 0.097192 + +# SampleName = Phosphatidylethanolamine 18:1-20:1 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- +# InChIKey = UVYKYAJJWJKGHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +278.85 1.731053 +281.24 46.759552 +286.34 3.356555 +309.23 100 +310.32 12.96179 +420.05 1.731053 +460.29 1.604391 +478.24 4.200971 +479.08 3.483217 +479.87 1.139962 +487.8 3.166561 +508.12 1.372176 +605.78 1.139962 +664.71 6.417564 +665.41 2.322145 +688.46 1.604391 +705.89 4.306523 +711 2.08993 +725.28 2.59658 +751.01 0.907748 + +# SampleName = Phosphatidylethanolamine 18:2-20:5 +# InChI = InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,23-26,29-32,41H,3-6,8,10-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,25-23-,26-24-,31-29-,32-30- +# InChIKey = NZDVQHVTTWTVMW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.49 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.14 26.810848 +258.24 6.144868 +258.99 8.994164 +277.05 32.028836 +278.2 4.222451 +279.23 91.383453 +280.1 14.349468 +283.01 2.471679 +301.06 100 +302.11 12.186749 +303.21 66.906969 +304.03 13.319602 +457.98 3.94782 +474.04 17.748026 +476.08 80.123584 +477.12 22.897357 +478.08 4.291109 +492.33 3.467216 +499.04 5.355304 +499.83 2.094061 +630.81 3.226914 +638.2 3.055269 +678.34 4.531411 +699.81 5.973223 + +# SampleName = Phosphatidylethanolamine 18:0-20:1 +# InChI = InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,41H,3-29,31,33-40,44H2,1-2H3,(H,47,48)/b32-30- +# InChIKey = HCYMNYLUWGMUCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.820722000114074 +# MSLevel = MS2 +# IonizedPrecursorMass = 772.59 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.19 24.762329 +283.98 4.004753 +309.11 100 +310.12 14.545455 +337.29 0.567439 +419.06 0.591206 +437.05 0.20202 +462.23 1.188354 +480.11 8.149138 +481.22 1.574569 +487.23 0.172311 +488.12 0.252525 +505.8 1.07546 +506.45 0.40107 +600.49 0.20202 +682.72 0.317885 +684.23 0.60309 +753.41 0.490196 + +# SampleName = Phosphatidylethanolamine 18:0-18:3 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,39H,3-15,17,19-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b18-16-,24-22-,30-28- +# InChIKey = LXDJYUCSACQJRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790220000535555 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.01 0.508861 +256.19 2.307422 +257.22 0.763292 +259.36 1.105457 +274.9 0.605369 +277.02 100 +278.18 9.08054 +279.2 1.298473 +281.05 2.210914 +283.13 36.541499 +284.07 2.017898 +305.18 8.369889 +306.19 2.403931 +410.36 0.65801 +451.97 0.491314 +453.42 0.508861 +455.88 0.508861 +462.11 0.508861 +478.13 1.008949 +480.04 21.837164 +481.04 10.089489 +535.25 0.412353 + +# SampleName = Phosphatidylethanolamine 18:0-22:5 +# InChI = InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = DPRXQVIZBLENFV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.87915000007888 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.55 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.19 39.957157 +284.22 6.161794 +285.16 14.541331 +286.12 1.234879 +329.05 100 +330.09 14.52873 +461.86 2.104335 +477.06 1.814516 +480.08 34.753024 +481.51 2.280746 +508.11 0.957661 +525.84 2.860383 +564.12 0.592238 +612.45 1.386089 +718.22 18.13256 +742.14 2.97379 +747.62 0.529234 + +# SampleName = Phosphatidylethanolamine 18:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = VUDFSDNQOHMQTE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 150.77091400007703 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.69 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +217.22 0.052427 +219.07 0.138144 +231 0.157069 +259.08 6.088948 +260.1 0.894249 +266.84 0.178594 +283.1 56.685533 +284.08 5.652608 +284.92 0.426026 +285.53 0.061975 +301.48 0.060952 +303.08 100 +304.05 11.977522 +304.68 0.015089 +418.88 0.488683 +420.25 0.201483 +439.41 0.07749 +461.98 1.267719 +463.18 0.044457 +480.08 28.380297 +481.09 4.543407 +481.97 1.572224 +482.59 0.045309 +500.07 2.753374 +501.06 0.405012 + +# SampleName = Phosphatidylethanolamine 18:0-22:4 +# InChI = InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- +# InChIKey = QDYAMUDPRJZWQB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 794.57 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.25 0.328178 +255.29 0.360671 +258.93 0.477645 +283.07 40.525084 +284.05 7.447362 +287.15 6.739017 +288.17 0.285937 +303.22 0.425656 +311.29 0.175461 +313.15 0.620613 +329.51 0.893553 +331.09 100 +332.2 21.86444 +408.98 0.415909 +419.13 0.201456 +419.99 0.315181 +462.07 0.737588 +463.34 0.211204 +480.13 17.175721 +481.1 2.609176 +508.08 0.250195 +510.01 3.827658 +528.14 0.978035 +529.5 0.432155 +532.1 0.786327 +650.15 0.282688 +717.75 0.467897 +719.25 0.155966 +720.51 0.588121 +730.7 7.093189 + +# SampleName = Phosphatidylethanolamine 18:0-22:6 +# InChI = InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = XYYHNDVKALDFHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.54 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.01 1.335183 +230.24 0.211625 +231.4 0.051922 +249.22 0.451339 +259.18 0.131401 +265.39 0.15417 +267.11 0.10129 +283.09 100 +284.19 5.31956 +299.09 0.22418 +309.11 0.572525 +327.07 67.765151 +328.19 4.983982 +406.27 0.115335 +418.78 0.153532 +462.14 0.849265 +463 0.395586 +480.07 38.775108 +481.07 2.989878 +481.67 0.038622 +506.04 1.19527 +523.93 2.81379 +525.36 0.250779 +715.43 0.12257 +752.18 0.066073 + +# SampleName = Phosphatidylethanolamine 18:1-18:2 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,29-27-,30-28- +# InChIKey = SDQYMWWODQDLBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +243.01 0.123018 +255.12 0.357533 +256.22 0.054633 +261.18 0.375373 +279.05 100 +280.21 5.207273 +281.09 39.207481 +281.86 1.867572 +282.61 0.088826 +298.84 0.050174 +303.05 0.484268 +304.09 0.312934 +305.1 0.036422 +311.11 0.127106 +404.16 0.064296 +453.2 0.104807 +458.12 0.763753 +459.93 1.267719 +461.35 0.218534 +475.96 1.463581 +478.05 12.653401 +479.13 0.776389 + +# SampleName = Phosphatidylethanolamine 18:1-19:0 +# InChI = InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,43H2,1-2H3,(H,46,47)/b30-28- +# InChIKey = VDFCHVPNRGGNPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.47078600005625 +# MSLevel = MS2 +# IonizedPrecursorMass = 758.59 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.14 48.618785 +297.06 100 +582.76 83.977901 +614.62 56.906077 +666.6 58.01105 +696.68 27.071823 + +# SampleName = Phosphatidylethanolamine 18:1-20:4 +# InChI = InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = QBVUKWXEFSHJOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -313.579021999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.21 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.1 0.047263 +255.2 0.569646 +256 0.326614 +259.05 6.710381 +267.23 0.047263 +281.14 58.911603 +282.94 0.058457 +284.12 0.184575 +285.2 0.258206 +301.06 0.349499 +303.08 100 +303.93 0.01194 +327.09 0.234575 +328.18 0.082586 +328.98 0.434324 +417.05 0.090049 +452.21 0.09776 +453.83 0.168655 +460.04 1.312674 +478.01 29.448712 +478.68 0.175869 +481.87 0.455468 +499.96 2.420374 +507.2 0.059452 + +# SampleName = Phosphatidylethanolamine 18:1-22:6 +# InChI = InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VPTWUJPVIKSANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.52 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.02 1.908508 +230.01 0.753123 +231.17 0.150625 +241.32 0.210964 +245.14 0.135875 +249.23 0.194426 +250.11 0.43042 +255.17 0.513554 +255.98 0.387959 +271.21 0.272644 +281.14 99.455159 +282.29 10.322033 +283.13 57.36027 +284.2 6.501441 +291.25 0.290075 +299.23 0.238228 +308.18 0.399133 +309.1 0.370081 +310.28 0.167609 +327 100 +328.05 10.556238 +403.74 0.150625 +405.37 0.193979 +416.86 0.57881 +418.03 0.210964 +460.11 3.914899 +460.82 0.344604 +478.1 58.775337 +479.03 7.578609 +479.64 0.198449 +506.14 1.787382 +507.08 0.165374 +524.1 3.392853 +524.86 0.133193 +701.04 0.209176 + +# SampleName = Phosphatidylethanolamine 18:1-20:2 +# InChI = InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,29-32,41H,3-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b26-24-,31-29-,32-30- +# InChIKey = IJPGDTSEDOEETE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 768.55 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.11 5.466172 +280.55 3.919142 +281.22 16.460396 +282.38 2.805281 +284.15 3.506601 +291.09 1.526403 +303.88 3.857261 +305.47 1.629538 +307.18 100 +308.18 12.623762 +309.26 12.025578 +335.11 5.775578 +460.09 4.4967 +467.36 1.40264 +478.17 4.558581 +507.43 1.05198 +632.76 3.155941 +686.2 6.60066 +748.82 3.424092 + +# SampleName = Phosphatidylethanolamine 18:1-22:1 +# InChI = InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31-34,43H,3-30,35-42,46H2,1-2H3,(H,49,50)/b33-31-,34-32- +# InChIKey = URZHPEMDTOWQOA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.8293419999508842 +# MSLevel = MS2 +# IonizedPrecursorMass = 798.60 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.08 12.888122 +282.11 4.903894 +309.23 7.910301 +337.1 100 +338.28 14.268112 +478.22 1.74963 +506.27 6.185313 +534.1 15.327748 +629.99 3.326762 +633.75 4.016757 +634.82 3.794973 +700.55 1.74963 +703.35 1.059635 +706.39 2.858551 +711.11 3.77033 +737.62 1.059635 +769.47 4.287827 + +# SampleName = Phosphatidylethanolamine 18:2-20:4 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- +# InChIKey = VTQZPEHDNCIYJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +246.81 0.176858 +253.18 0.184548 +259.14 7.39153 +260.1 1.084219 +261.11 0.309502 +267.25 0.54211 +279.11 39.916184 +280.15 5.150041 +283.13 1.055384 +285.18 0.086507 +300.7 0.484438 +303.02 100 +304.08 10.284704 +304.76 0.173014 +327.01 0.228763 +329.14 0.353717 +458.09 0.978489 +476.08 28.770257 +477.16 4.054288 +482.03 0.269132 +500.16 1.826256 +501.49 0.336416 +556.47 0.290279 +687.81 0.470982 + +# SampleName = Phosphatidylethanolamine 18:3-22:6 +# InChI = InChI=1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-15,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = QHBRBPVFJNFNGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.49 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.14 3.306392 +249.08 1.616458 +250.16 5.143277 +258.97 5.767818 +277.12 64.033799 +278.03 18.589273 +283.04 41.182954 +301.23 4.518736 +309.35 7.678178 +327.08 100 +328.05 16.385011 +393.76 2.86554 +412.87 6.135195 +474.05 43.79133 +475.26 12.086701 +499.87 4.702425 +524.03 7.714916 +546.25 5.216752 +640.03 4.077884 +689.52 3.673769 +709.92 3.526819 + +# SampleName = Phosphatidylethanolamine 19:0-18:2 +# InChI = InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,40H,3-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b25-23-,31-29- +# InChIKey = GTOGJRHPAQPWSR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.55 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.15 1.015459 +279.08 100 +280.18 13.165606 +297.07 46.024048 +298.14 6.507022 +309.26 0.267758 +432.99 0.293018 +458.1 0.267758 +459.01 0.919471 +466.11 0.4951 +476.1 0.692129 +494.07 16.964737 +495.05 5.976559 +533.81 0.383955 +551.95 0.555724 +678.83 0.687077 +692.77 0.293018 +706.19 0.414267 +713.1 1.151864 + +# SampleName = Phosphatidylethanolamine 19:0-20:3 +# InChI = InChI=1S/C44H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,25,27,31,33,42H,3-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b21-19-,27-25-,33-31- +# InChIKey = WHRINFUMSAOXIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 782.57 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.29 6.352567 +297.15 34.250926 +298.27 12.599259 +305.12 100 +306.16 7.676019 +422.89 6.56432 +494.04 19.745897 +502.41 6.193753 +550.32 8.099524 +553.66 5.082054 +577.64 7.728957 +643.06 4.446797 +695.3 28.95712 +696.14 9.105347 +699.57 2.646903 +700.46 10.958179 +709.83 8.946533 +723.12 23.398624 +725.42 2.964531 +752.37 6.56432 + +# SampleName = Phosphatidylethanolamine 19:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = PITVJCPCBXGCHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.55 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.04 1.368286 +281.16 0.792839 +283.13 57.506394 +284.41 4.130435 +297.12 89.028133 +298.17 5.44757 +304.41 0.805627 +307.35 0.652174 +309.13 4.616368 +310.03 1.73913 +327.11 100 +328.08 10.498721 +339 0.601023 +476.15 5.920716 +494.18 54.578005 +495.03 7.928389 +506.03 0.7289 +506.86 0.869565 +524.12 8.299233 +567.34 1.598465 +680.91 5.217391 +730.22 4.974425 +743.32 8.375959 +744.19 5.16624 +746.13 2.237852 + +# SampleName = Phosphatidylethanolamine 20:0-18:2 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- +# InChIKey = VWYTUCQACXRPSI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.21 0.118097 +261.23 0.204326 +261.92 0.344918 +279.03 100 +280.09 14.793986 +283.18 0.434897 +307.26 0.326173 +311.15 45.778503 +312.14 6.699659 +398.62 0.18933 +447.03 0.181832 +458.2 1.145353 +475.96 0.331796 +476.92 0.44052 +490.19 1.415289 +491.18 0.4199 +508.09 18.164436 +509.19 2.804334 +551.52 0.118097 +577.03 0.172459 +605.67 0.292431 +725.64 0.149964 + +# SampleName = Phosphatidylethanolamine 20:0-20:4 +# InChI = InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,43H,3-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b16-14-,22-20-,28-26-,34-32- +# InChIKey = NWMRMMRJNCGRTC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139998118728 +# MSLevel = MS2 +# IonizedPrecursorMass = 794.57 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +231.03 0.075987 +247.19 0.214144 +259.17 9.085571 +260.15 0.110526 +282.98 0.297038 +285.32 1.013729 +303.09 100 +304.19 11.028409 +311.17 59.535446 +312.24 6.139366 +332.35 0.164062 +481.95 0.295311 +483.23 0.362663 +490.19 1.184699 +500 2.854676 +508.11 28.764355 +509.04 3.719886 +524.13 0.29013 +706.86 0.117434 +711.48 0.158881 +712.29 0.338485 +720.65 0.207236 +730.83 1.916933 +742.32 0.208963 + +# SampleName = Phosphatidylethanolamine 20:4-22:6 +# InChI = InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = QYRBWBWQALDZGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.51 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +246.96 2.132353 +259.02 7.941176 +283.08 10.191176 +303.06 100 +304.12 9.838235 +326.98 33.367647 +500.17 3.691176 +501 3.852941 +523.98 13.485294 +525.01 11.823529 +604.51 1 +723.17 0.897059 + +# SampleName = Phosphatidylethanolamine 20:0-20:5 +# InChI = InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h8,10,14,16,20,22,26,28,32,34,43H,3-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b10-8-,16-14-,22-20-,28-26-,34-32- +# InChIKey = VNLXORDQXXPODA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.55 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.34 9.558068 +270.2 8.838643 +301.07 100 +311.09 99.897225 +312.11 3.288798 +329.04 4.213772 +329.88 11.767729 +447.32 8.221994 +480.3 5.087359 +481.56 6.06372 +508.07 61.202467 +508.98 9.558068 +680.76 6.937307 +703.45 9.455293 +710.46 8.581706 +718.4 28.776978 +760.33 4.265159 + +# SampleName = Phosphatidylethanolamine 20:0-22:6 +# InChI = InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34- +# InChIKey = WIFLVHIKWGINAQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 818.57 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.18 0.426955 +257.04 0.875258 +283.1 49.640646 +284.27 5.529069 +309.1 1.544154 +311.14 100 +312.08 19.227211 +327.07 88.699922 +328.16 13.691027 +382.33 0.355796 +490.51 0.50523 +505.78 2.426528 +508.06 68.483598 +509.13 7.464598 +524.1 4.262435 +644.73 1.714936 +697.29 1.152779 +744.18 8.190422 +753.78 0.555042 +769.39 0.476767 + +# SampleName = Phosphatidylethanolamine 20:0-20:3 +# InChI = InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,28,32,34,43H,3-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-20-,28-26-,34-32- +# InChIKey = FJLSFWWSNVGVIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.820722000114074 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.59 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +305.01 100 +306.02 16.181411 +311.1 33.566629 +312.17 8.930571 +484.34 3.891377 +490.27 2.93953 +507.96 15.033595 +567.67 3.415454 +709.02 2.659574 +731.72 4.479283 +735.54 7.222844 +736.31 4.619261 +737.47 2.463606 +739.04 1.511758 +744.34 3.639418 +751.53 3.611422 +752.78 2.295633 +763.55 1.819709 + +# SampleName = Phosphatidylethanolamine 22:1-18:2 +# InChI = InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,31-34,43H,3-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b28-26-,33-31-,34-32- +# InChIKey = MKIWGOUJSUAXPP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.820722000000387 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.59 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +262.31 11.116152 +279.13 100 +279.99 19.101633 +307.06 15.517241 +311.4 4.174229 +337.29 84.936479 +448.39 3.402904 +457.8 3.99274 +476.31 5.807623 +477.85 14.519056 +508.64 4.038113 +510.28 2.495463 +533.6 6.805808 +534.36 15.69873 +590.64 3.448276 +604.36 2.313975 +616.28 6.352087 +714.31 4.809437 +732.02 10.299456 +736.18 5.08167 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:3 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ +# InChIKey = QUEBLWWLERMNAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +287.23 1.856107 +305.1 100 +306.17 23.563726 +397.13 0.724766 +420.2 1.449532 +436.06 29.132049 +437.33 8.661835 +454.93 2.138943 +458.7 1.237405 +683.66 0.795475 +704.62 1.537918 + +# SampleName = Phosphatidylethanolamine 22:0-18:2 +# InChI = InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,32,34,43H,3-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b28-26-,34-32- +# InChIKey = JTIHPLOLGGYHEZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.8293419999508842 +# MSLevel = MS2 +# IonizedPrecursorMass = 798.60 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +278.99 100 +280.19 6.843085 +339.24 49.638205 +340.23 10.440356 +417.86 0.423816 +458.02 1.013025 +459.14 0.485838 +477.49 0.599545 +519.34 1.560885 +536.15 16.053339 +668.2 1.839983 +697.28 0.537523 +705.14 2.108745 +715.89 0.96134 +717.61 0.661567 +739.09 1.881331 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:5 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,30,32,35,38,42H,3-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = IRRKKHCAJLHSJE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.21 0.23976 +231.19 0.270874 +232.77 0.448406 +239.28 0.126286 +250.16 0.135437 +251 1.002965 +254.89 0.095172 +257.23 0.115304 +259.11 0.508803 +260.19 0.294667 +283.18 0.858377 +285.15 10.344449 +286.27 1.535561 +286.95 0.08419 +303.04 3.488415 +310.76 0.605805 +327.02 1.387313 +327.75 0.146418 +329.06 100 +330.17 10.743439 +375 0.56005 +376.22 0.294667 +394.84 0.190344 +418.12 5.441268 +419.18 0.818112 +436.11 38.240785 +437.21 5.635272 +438.26 0.838244 +439.54 0.197665 +443.78 0.362385 +462.34 0.190344 +464.13 0.197665 +508.06 0.64241 +640.91 0.408141 +674.48 0.146418 +705.29 0.199495 +748.98 0.301988 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:5 +# InChI = InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = RPMVRPOBBVLOLS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.635726000107752 +# MSLevel = MS2 +# IonizedPrecursorMass = 720.50 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +236.99 1.933488 +257 42.510956 +301.08 100 +302.18 17.169374 +375.22 3.402939 +418.16 7.115236 +436.11 74.374839 +437.33 26.321217 +614.3 2.088167 +720.81 5.310647 + +# SampleName = Phosphatidylcholine 18:0-20:2 +# InChI = InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,35-33- +# InChIKey = QLAPQVPZKNRKSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 872.63 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +280.98 1.860649 +480.96 4.354711 +503.03 2.098179 +518.03 3.206651 +752.53 4.15677 +772.28 2.573238 +774.51 2.335709 +785.39 6.532067 +798.21 100 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = GZMXKUALKXYCMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.58 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +232.93 0.426125 +285.22 1.193151 +287.3 1.107926 +288.27 1.270628 +331.09 100 +332.16 7.848454 +421.86 2.49477 +446.17 6.484853 +447.16 2.115131 +464.17 56.5817 +465.23 9.204308 +556.66 0.728287 +704.15 0.774773 +707.66 1.689006 +713.7 1.843961 +718.18 0.51135 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = RZZGAMUARHRLJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +217.12 0.085149 +219.01 0.085149 +230.03 0.107784 +233.09 0.123952 +256.33 0.131497 +259.11 7.960939 +259.96 0.855806 +267.2 0.129341 +284.99 1.441074 +301.22 0.181077 +303.09 100 +304.12 7.877945 +331.1 0.182155 +391.74 0.060359 +403.07 0.361077 +404.25 0.31473 +414.03 0.037724 +446.3 7.388605 +447.21 1.484188 +464.16 43.061933 +465.23 3.862985 +482.23 0.218802 +491.74 0.064671 +667.33 0.255448 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:1 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ +# InChIKey = GJEZRMBBMQUCBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.08 100 +282.15 16.860549 +309.16 1.105845 +340.51 1.565417 +445.72 1.752118 +447.63 1.507971 +464.3 21.800948 +465.13 4.006894 +550.42 1.996266 +564.02 3.877639 +630.56 1.364354 +646.11 0.70372 +656.29 0.689358 +667.43 0.70372 +671.01 4.222318 +713.31 9.177079 +728.21 1.105845 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-20:4 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ +# InChIKey = YJPYELPDWSEQHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.04 7.336654 +259.91 0.990331 +281.24 0.668034 +283.26 2.748315 +284.44 1.810724 +285.21 1.06651 +303.05 100 +304.11 13.020803 +305.09 0.837972 +328.46 1.259889 +329.08 1.16613 +401.12 0.427776 +402.62 0.234398 +410.45 0.427776 +420.33 0.445356 +421.38 0.462936 +434.14 0.334017 +437.18 0.726633 +438.11 0.234398 +444.17 5.965426 +445.47 0.925872 +462.12 50.969821 +463.16 4.898916 +482.24 0.732493 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:4 +# InChI = InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = LLGDMLIODPBDGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.93 0.837766 +281.11 2.260638 +283.19 2.420213 +287.09 3.75 +329.35 2.486702 +331.2 100 +332.2 20.784574 +444.33 5.172872 +445.41 3.75 +460.17 1.43617 +462.27 19.853723 +463.26 8.297872 +465.14 1.582447 +563.73 1.276596 +702.34 3.896277 +714.43 0.824468 +716.37 6.981383 +717.29 1.875 +718.22 4.268617 +719.69 2.632979 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:6 +# InChI = InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = FIJFPUAJUDAZEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.54 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.98 3.370036 +230.05 0.552564 +249.08 0.728656 +250 0.178116 +257.08 0.242885 +267.08 0.188236 +279.04 0.236813 +281.16 2.378254 +283.11 51.833785 +284.2 4.604704 +292.92 0.107274 +309.13 0.506011 +327.04 100 +328.09 9.379428 +403.31 0.117395 +419.17 1.095009 +446.16 14.969842 +447.21 1.022143 +464.15 93.767963 +465.27 7.488969 +466.41 0.368376 +493.04 1.167874 +506.19 0.765089 +511.48 0.576853 +692.02 0.236813 +717.14 0.283366 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:6 +# InChI = InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = MEWSEYMCACAAEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 772.53 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.06 2.118675 +241 2.111268 +249.07 0.666716 +281.05 4.237351 +283.06 58.856212 +284.16 12.134232 +309.42 1.163049 +327.04 91.84384 +328.25 15.075191 +401.15 2.089044 +417.23 0.637084 +443.99 13.652863 +445.23 1.207497 +462.12 100 +463.11 10.926735 +490.92 1.000074 +493.4 0.844507 +505.73 0.666716 +595.77 0.918587 +727.75 0.711164 + +# SampleName = Phosphatidylethanolamine alkenyl 20:0-20:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,37,40,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32-,40-37+ +# InChIKey = PZJZEOZHLWBYFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.58 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.2 6.510341 +260.11 4.209147 +284.99 1.3545 +303.04 100 +304.13 16.625401 +430.99 0.873871 +474.11 6.321002 +474.96 0.473347 +482.36 0.436936 +492.21 45.011652 +493.3 4.529566 +608.14 0.524323 +614.39 1.28896 +694.82 0.560734 +698.61 2.213807 +747.26 2.541509 +764.32 0.597145 + +# SampleName = Phosphatidylethanolamine alkenyl 18:2-22:6 +# InChI = InChI=1S/C45H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,27-25-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = CQUWHUPPHYSSCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.014337999957206 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.51 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.04 3.260225 +283.27 58.20984 +284.17 11.321873 +302.92 11.914641 +304.19 11.262596 +327.06 100 +328.02 24.777712 +441.99 44.635448 +460.28 82.513337 +461.26 36.692353 +465 11.025489 +483.15 13.930053 +484.03 5.275637 +605.62 8.595139 +712.05 6.579727 +713.11 9.543568 +772.91 6.283343 + +# SampleName = Phosphatidylethanolamine alkenyl 20:0-22:6 +# InChI = InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ +# InChIKey = GWWKPJFGKBNJDJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.57 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.06 2.240357 +249.08 1.331896 +283.11 47.678805 +284.16 4.650089 +297.16 1.023943 +311.24 1.324197 +327.03 100 +327.98 9.330972 +430.98 0.492725 +431.61 0.492725 +447.14 0.577412 +474.32 15.043498 +492.19 84.764031 +493.11 13.111094 +547.27 0.754485 +624.42 0.577412 +719.41 0.723689 +728.24 0.461929 +730.61 0.408038 +744.1 0.408038 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-18:2 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- +# InChIKey = RFXWTAVLHHOPPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.17 0.885652 +278.98 100 +280.21 16.492816 +390.99 2.87345 +448.35 1.948435 +466.06 22.495572 +467.14 2.991537 +632.62 0.865971 +646.25 3.306436 +646.86 2.971856 + +# SampleName = Phosphatidylethanolamine lyso 17:0 +# InChI = InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27) +# InChIKey = SZAICHDWEOHRLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 466.29 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +195.79 0.92588 +214.07 1.656574 +269.09 100 +270.06 0.81077 +302.85 0.455433 +353.86 0.590561 +384.73 0.405385 +405.13 0.310295 +430.11 0.335319 +435.69 0.420399 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-20:4 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- +# InChIKey = MAYZJBKZHVGHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +231.05 1.586121 +258.97 8.698885 +281.27 2.552664 +283.16 3.54399 +303.09 100 +303.72 2.156134 +305.04 1.883519 +419.15 2.701363 +420.23 6.964064 +438.05 64.460967 +439.1 8.02974 +703.67 2.775713 + +# SampleName = Phosphatidylethanolamine lyso 18:0 +# InChI = InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) +# InChIKey = KIHAGWUUUHJRMS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.4364939999845774 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.31 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +139.77 0.032877 +150.63 0.025571 +152.72 0.080887 +195.9 1.896412 +213.87 0.960209 +265.24 0.03392 +283.07 100 +284.19 0.956034 +406.25 0.123679 +419.31 0.356947 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-18:2 +# InChI = InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- +# InChIKey = LJTFYNCGYVJVFV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.59 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +260.89 1.511922 +261.9 1.145597 +279.1 100 +280.09 16.298122 +390.84 0.419608 +433.19 0.572799 +476.25 4.895431 +477.06 0.659385 +494.15 29.132809 +495.22 7.299853 +516.24 1.165579 +578.26 0.492873 +580.29 0.306381 +658.45 0.606101 +674.13 1.098974 +678.42 0.346343 +685.42 0.266418 +686.49 0.326362 +696.31 1.165579 +708.25 0.572799 +724.38 1.019049 +729.07 0.346343 +756.78 0.646064 + +# SampleName = Phosphatidylethanolamine lyso 16:0 +# InChI = InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) +# InChIKey = CKPBBEOJHAPPBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.28 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +195.76 0.63585 +213.96 1.62495 +255.05 100 +255.71 1.584578 +282.08 0.807428 +288.64 0.756964 +315.7 1.160678 +322.97 0.979007 +373.03 0.63585 +406.3 1.715785 +420.06 0.545014 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-22:6 +# InChI = InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34- +# InChIKey = CQIPPLYYEQYRAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.59 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.1 7.099799 +283.21 58.874749 +284.32 14.199598 +326.49 5.157401 +327.11 79.035499 +328.29 8.908238 +474.36 6.630944 +476.27 12.525117 +492.26 9.109176 +492.92 6.697924 +494.2 100 +495.46 16.744809 +721.96 8.238446 +730.12 4.35365 +786.56 13.797723 +789.58 4.018754 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-18:2 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28- +# InChIKey = RFXWTAVLHHOPPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.17 0.885652 +278.98 100 +280.21 16.492816 +390.99 2.87345 +448.35 1.948435 +466.06 22.495572 +467.14 2.991537 +632.62 0.865971 +646.25 3.306436 +646.86 2.971856 + +# SampleName = Phosphatidylethanolamine lyso 20:1 +# InChI = InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- +# InChIKey = URXPORXPKXWHEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.786429999967368 +# MSLevel = MS2 +# IonizedPrecursorMass = 506.33 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +195.97 2.752562 +309.21 100 +310.06 14.787701 +342.61 0.712543 +355.51 0.439239 +407.82 1.044412 +420.94 0.663738 +446.7 0.712543 + +# SampleName = Phosphatidylethanolamine lyso 20:5 +# InChI = InChI=1S/C25H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h4-5,7-8,10-11,13-14,16-17,24,27H,2-3,6,9,12,15,18-23,26H2,1H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16- +# InChIKey = UNILCTDPRMGSDM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.6133140000297317 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.26 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010100101101100100011101011111000101110000011100111111111110010000000000000000000000000000 +152.56 0.639351 +177.23 0.412485 +202.98 1.216829 +213.79 3.210505 +238.81 0.79747 +257.21 16.767496 +258.19 0.570604 +301.03 100 +302.19 2.612402 +321.02 0.371236 +341.77 0.329988 +354.79 0.687474 +355.75 0.701224 +356.96 5.417297 +397.99 1.099959 +401.7 0.529355 +408.05 1.106833 +415.76 1.46432 +425.98 0.446858 +426.85 0.371236 +438.99 0.371236 +453.47 1.313076 +484.75 0.52248 +489.78 0.329988 + +# SampleName = Phosphatidylethanolamine lyso 20:4 +# InChI = InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- +# InChIKey = SOFGMCJQWLTKCE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.736622000009902 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.28 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +152.68 0.246276 +168.87 0.053852 +179.02 0.12478 +190.85 0.046628 +195.96 0.113615 +205.14 0.824205 +213.91 2.450942 +225.15 0.068957 +227.91 0.046628 +259.1 5.883705 +260.27 0.039404 +285.31 0.089973 +301.3 0.095227 +303.05 100 +303.72 0.289621 +321.64 0.040718 +358.86 0.112959 +381.03 0.042688 +401.75 0.044658 +416.37 0.110332 +438.47 0.068957 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:0 +# InChI = InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ +# InChIKey = RGAPGIRIYHJSJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.6488859999840315 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.31 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +139.95 6.563402 +166.14 1.653977 +195.9 100 +235.94 1.207666 +267.07 10.47519 +268.19 2.415332 +283.22 5.854555 +364.92 2.100289 +375.52 3.754266 +383 3.596745 +391.54 1.653977 +403.19 32.186926 +404.03 3.596745 +418 2.467839 +421.34 0.918876 + +# SampleName = Phosphatidylethanolamine lyso 20:3 +# InChI = InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h10-11,13-14,16-17,24,27H,2-9,12,15,18-23,26H2,1H3,(H,29,30)/b11-10-,14-13-,17-16- +# InChIKey = BGJVXSMYONPLDN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.29 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +211.77 0.976976 +213.81 0.860832 +259.06 1.796816 +279.03 1.038464 +303.05 1.099952 +305.06 100 +306.04 3.115392 +325.09 0.806176 +359.66 0.437248 +411.32 0.608048 +421 0.758352 +427.58 1.045296 +444.83 0.929152 + +# SampleName = Phosphatidylglyceride 16:0-18:1 +# InChI = InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37-38,41-42H,3-25,27,29-36H2,1-2H3,(H,45,46)/b28-26- +# InChIKey = JITAGSMRIUAUGR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407059999390185 +# MSLevel = MS2 +# IonizedPrecursorMass = 747.52 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +226.9 0.744753 +227.79 0.205935 +228.86 0.914015 +229.9 0.172083 +230.6 0.411871 +238 0.194651 +240.38 0.267998 +243.3 0.38084 +248.9 0.552923 +255.04 51.698262 +256.04 3.771722 +281.07 100 +282.12 13.588919 +283.09 23.281991 +284.19 15.247687 +285.08 0.321598 +327.09 38.662266 +328.18 13.650982 +375.08 0.141052 +389.73 0.174904 +391 21.499097 +392.19 3.173663 +417.36 1.356917 +418.28 4.629316 +419.21 1.701083 +420.56 0.172083 +436.08 35.330625 +437.14 17.163169 +438.28 0.914015 +462.85 0.38084 +465.06 5.114534 +466.01 0.741932 +483.17 9.295306 +484.25 1.469759 +491.17 1.754683 +491.83 0.335703 +509.13 1.537463 +510.02 0.524712 +665.31 0.389303 +672.9 0.713722 +674.42 0.236967 +687.24 0.189009 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:0 +# InChI = InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ +# InChIKey = RGAPGIRIYHJSJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.6488859999840315 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.31 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +139.95 6.563402 +166.14 1.653977 +195.9 100 +235.94 1.207666 +267.07 10.47519 +268.19 2.415332 +283.22 5.854555 +364.92 2.100289 +375.52 3.754266 +383 3.596745 +391.54 1.653977 +403.19 32.186926 +404.03 3.596745 +418 2.467839 +421.34 0.918876 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 16:0 +# InChI = InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ +# InChIKey = LULXDGNUFGVYDS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.3487580000155504 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.28 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +139.9 4.630294 +152.81 2.225413 +195.91 100 +197.1 8.470926 +230.77 4.630294 +239.08 21.32089 +248.02 2.835607 +292.73 2.835607 +295.85 2.835607 +360.95 3.015075 +365.28 8.291457 +375.07 69.203159 +375.93 1.974156 +393.33 3.840632 + +# SampleName = Phosphatidylglyceride 18:1-18:1 +# InChI = InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39-40,43-44H,3-26,31-38H2,1-2H3,(H,47,48)/b29-27-,30-28- +# InChIKey = VCGWKVSKEWOYEM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 773.53 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +267.1 1.635476 +278.82 0.829943 +281.08 100 +282.07 12.318959 +283.45 0.480065 +327 1.521562 +417.06 2.343369 +464.13 3.067535 +480.72 0.895037 +490.6 0.439382 +491.38 0.943857 +509.04 2.693247 +510 1.985354 +568.83 1.651749 +612 0.439382 +665.73 0.724166 +683.91 0.618389 +699.13 1.627339 +773.72 0.895037 + +# SampleName = Phosphatidylglyceride 16:0-20:2 +# InChI = InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- +# InChIKey = BWROGLIMDHGHPP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 773.53 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +251.19 1.067437 +255.06 39.884466 +256.09 5.136255 +282.98 0.577672 +307.12 100 +308.16 29.624513 +329.16 18.887354 +391.07 13.311566 +413.13 1.971619 +443.13 1.56976 +462.03 8.200427 +464.07 0.791159 +465.14 4.834861 +466.2 0.502323 +483.22 8.778099 +484.1 3.277659 +510.17 0.791159 +517.97 1.921386 +535.08 0.929298 +713.36 1.431621 +755.9 2.210222 + +# SampleName = Phosphatidylglyceride 16:0-18:2 +# InChI = InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37-38,41-42H,3-19,21,23-25,27,29-36H2,1-2H3,(H,45,46)/b22-20-,28-26- +# InChIKey = SHHLVVJXLWXVNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 745.50 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +255.12 44.502154 +256.08 7.550038 +279.16 100 +280.03 11.337725 +281.5 2.064859 +285.09 3.369648 +303.14 27.881936 +326.83 0.734735 +391.16 15.214087 +391.88 2.470231 +460.09 15.416772 +464.97 8.272105 +465.98 2.913605 +482.6 1.026096 +483.35 11.236382 +484.34 0.658728 +488.88 3.014948 +654.75 2.444895 +680.74 20.344565 +681.97 2.305549 + +# SampleName = Phosphatidylglyceride 18:1-22:6 +# InChI = InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VGGGUMPTGJTNFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.52 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +249.24 3.261612 +281.18 100 +282.22 2.544399 +283.13 16.888661 +284.54 2.373634 +305.03 1.41735 +309.15 2.015027 +327.06 50.358607 +328.22 10.280055 +462.89 5.652322 +464.16 2.834699 +509.32 6.796448 +510.18 3.910519 +537.03 2.561475 +538.65 1.127049 +555.04 4.20082 +759.53 3.688525 +788.16 4.388661 + +# SampleName = Phosphatidylglyceride 18:1-22:5 +# InChI = InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = SDJOKCPHTLSGSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.53 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +281.16 67.836594 +284.12 9.033372 +327.2 10.644419 +329.05 100 +329.69 9.896433 +557.04 8.342923 +619.28 9.033372 +635.05 3.509781 +713.3 3.509781 +748.1 8.055236 +759.8 9.033372 +761.35 9.72382 +762.61 3.164557 +763.51 6.098964 +803.05 6.731876 + +# SampleName = Phosphatidylglyceride 18:2-18:2 +# InChI = InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39-40,43-44H,3-20,25-26,31-38H2,1-2H3,(H,47,48)/b23-21-,24-22-,29-27-,30-28- +# InChIKey = WZACVMOHPZANSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 769.50 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +235.24 1.654436 +260.96 0.667111 +279.02 100 +280.16 16.384256 +415.22 1.721147 +488.92 3.002001 +489.9 2.028019 +507.04 4.029353 +570.9 1.814543 +654.97 0.813876 +670.96 1.867912 + +# SampleName = Phosphatidylglyceride 18:2-22:6 +# InChI = InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = QVDNNCVPBKNHNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 817.50 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +244.94 0.977862 +279.15 100 +280.07 6.464756 +283.16 22.409344 +284.01 3.992938 +327.07 59.106343 +328.08 20.046177 +329.17 0.66549 +415.29 1.656933 +433.37 2.96075 +462.96 1.656933 +483.27 1.276654 +489.35 2.471819 +506.93 5.35108 +533.08 1.358142 +537.03 5.921499 +538.34 0.828467 +599.16 1.62977 +612.68 0.896374 +731.23 2.458237 +757.23 1.833492 + +# SampleName = Phosphatidylglyceride 18:1-18:2 +# InChI = InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39-40,43-44H,3-21,23,25-26,31-38H2,1-2H3,(H,47,48)/b24-22-,29-27-,30-28- +# InChIKey = YNBZQPMSTPSIJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 771.52 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +261.21 3.277154 +279.15 100 +280 4.556804 +281.24 63.857678 +282 9.300874 +399.82 1.90387 +489.06 2.403246 +491.22 4.525593 +508.77 4.993758 +593.74 2.091136 +613.38 4.275905 +623.08 4.275905 +711 6.054931 + +# SampleName = Phosphatidylinositol 16:0-18:1 +# InChI = InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = IBBOEPTXNHPBRH-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.53 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.87 23.102679 +254.37 1.729911 +255.08 34.933036 +256.35 4.631696 +281.04 18.526786 +282.28 3.794643 +296.94 6.138393 +297.68 2.064732 +391.01 47.907366 +392.16 2.734375 +418.17 2.064732 +553.15 100 +554.23 27.34375 +571.14 21.902902 +572.23 4.743304 +579.12 28.627232 +748.5 3.627232 + +# SampleName = Phosphatidylinositol 16:0-18:2 +# InChI = InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,35,38-43,46-50H,3-19,21,23-25,27,29-34H2,1-2H3,(H,51,52)/b22-20-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = UKUWCMCEVNAMQA-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 833.52 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.82 19.372808 +241.94 0.567361 +255.07 56.639846 +256.2 6.357885 +258.84 0.876831 +279.12 26.882608 +280.06 3.067189 +281.18 0.168489 +296.92 16.181831 +297.95 0.467643 +314.73 1.990922 +315.91 0.54673 +390.93 61.732343 +392.15 8.995255 +409.02 2.647686 +414.87 10.102469 +416.03 1.488893 +416.99 0.18912 +417.63 1.055636 +436.11 0.687711 +460.82 0.629255 +464.34 0.419503 +479.47 0.691149 +546.96 0.206313 +553.11 100 +553.98 13.97428 +554.59 0.120349 +571.18 17.839213 +572.08 2.85056 +577.22 19.455333 +578.3 4.184719 +595.11 1.791486 +671.01 0.477959 +672.41 0.663641 +744.81 0.319785 +745.9 4.239736 +746.52 2.094079 +747.22 0.670518 +752.01 0.226945 +789.84 0.168489 + +# SampleName = Phosphatidylinositol 16:0-22:6 +# InChI = InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = FPHAZHKZJQOPBU-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 881.52 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +255.08 49.818529 +282.68 1.642789 +283.31 2.788921 +296.9 11.728749 +314.92 9.283668 +327.12 16.198663 +390.91 87.373448 +391.79 3.533906 +408.82 3.209169 +462.93 7.507163 +464.19 4.164279 +464.85 1.814709 +466.1 0.95511 +478.76 2.674308 +553 100 +554.07 15.988539 +571.12 38.681948 +624.95 9.245463 +626 1.700096 +643.04 10.52531 +794.31 8.137536 + +# SampleName = Phosphatidylinositol 16:0-20:3 +# InChI = InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = TYVNWAWTRSCTFD-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.53 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.74 5.82221 +255.04 61.204203 +256.15 10.792389 +259.01 1.618858 +281.96 3.095711 +297.01 29.111048 +303.09 5.168986 +305.06 37.205339 +306.03 2.925305 +390.97 100 +391.96 1.476853 +416.96 6.95825 +435.24 1.562056 +440.98 17.637035 +461.36 1.618858 +479.06 4.71457 +553.1 98.835558 +553.98 42.090315 +571.23 29.650667 +580.14 1.647259 +603.18 32.859983 +604.02 9.088327 +653.09 4.856575 +697.47 3.237717 +755.16 3.805737 +771.95 5.026981 +841.33 1.618858 + +# SampleName = Phosphatidylinositol 16:0-20:4 +# InChI = InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = QAOYQEIOBPZFPB-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.52 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.9 9.329619 +255.1 37.162883 +256.17 6.241479 +259.03 2.305732 +260.58 0.311185 +283.04 0.346749 +285.18 1.049138 +297 14.591607 +297.77 0.514196 +303.06 28.960939 +304.04 3.065912 +314.76 2.745836 +316.14 0.709798 +391.01 59.51633 +392.08 7.892241 +408.97 1.603343 +410.24 0.577915 +439.05 10.884061 +439.86 1.483315 +528.15 0.628297 +553.12 100 +554.07 23.918262 +571.06 27.485033 +572.1 4.421789 +600.96 20.782704 +602.1 5.202715 +619.01 0.188193 +694.97 0.647561 +695.94 0.222275 +767.23 1.11582 +769.05 0.465295 +773.9 0.466777 + +# SampleName = Phosphatidylglyceride 22:6-22:6 +# InChI = InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XACKZSRNTPEYBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 865.50 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101000100001101011111000101110000011110011110101100010000000000000000000000000000 +248.97 2.089347 +283.09 36.274914 +284.24 4.714777 +325.88 2.872852 +327.09 100 +328.05 10.158076 +402.71 0.769759 +463.1 5.745704 +465.12 0.701031 +537.16 0.769759 +554.9 7.793814 +555.98 1.580756 +607.77 2.33677 +778.6 0.852234 +782.88 2.171821 +791.23 2.254296 + +# SampleName = Phosphatidylglyceride 20:4-22:6 +# InChI = InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = WAHLPBOVXFIGAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 841.50 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +259.56 11.255743 +260.53 4.938744 +283.07 45.635528 +303.04 100 +304.13 21.056662 +327.05 88.859112 +328.18 2.143951 +513.11 1.914242 +530.88 8.767228 +537.05 10.107198 +555.13 6.470138 +556 5.091884 +703.96 5.359877 + +# SampleName = Phosphatidylglyceride 22:6-22:5 +# InChI = InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XHLZURIDNJOINR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 867.52 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +250.96 19.009901 +283.03 35.247525 +285.07 11.881188 +327.03 39.669967 +329 100 +395.89 4.818482 +556.73 12.673267 +805.13 6.666667 + +# SampleName = Phosphatidylinositol 16:1-18:2 +# InChI = InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,35,38-43,46-50H,3-19,21,23-24,29-34H2,1-2H3,(H,51,52)/b22-20-,27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = JHVZQBRAEVIBML-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 831.50 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +241.01 9.3 +241.96 9.3 +253.05 100 +279.35 6.6 +283.1 10 +296.8 7.7 +297.54 5.4 +389.01 59.7 +389.99 19.3 +414.98 12.2 +476.5 6.6 +481.12 11.6 +551.07 71.2 +552.22 9.4 +569.78 10.5 +577.14 42.4 +691.07 6.6 +745.07 12.8 +770.51 17.4 +773.25 6.1 +798.99 15.6 +801.84 14.1 + +# SampleName = Phosphatidylinositol 18:0-18:2 +# InChI = InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,37,40-45,48-52H,3-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = DJIHJMQVAWUMQB-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.55 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.9 2.758389 +255.09 0.712926 +258.79 1.761786 +279.14 26.89336 +280.08 6.875443 +283.08 87.951178 +284.04 15.923258 +284.64 0.843567 +296.4 1.284013 +297 11.925647 +298.04 2.149976 +310.2 0.253817 +314.85 2.317943 +415.02 9.91751 +415.94 1.716995 +419.02 80.452391 +420.15 8.405808 +420.94 0.638274 +437.06 1.743123 +441.99 0.324736 +457.82 0.298608 +552.14 0.780113 +553.25 0.530029 +554.28 0.735322 +576.99 21.141428 +578.03 6.28196 +581.09 100 +582.18 19.331119 +595.34 2.579224 +596.2 0.638274 +599.12 20.256803 +600.24 5.177112 +700.33 0.253817 +742.57 0.828636 +757.52 0.600948 +773.17 0.365794 +774.3 1.65354 +779.2 0.343399 + +# SampleName = Phosphatidylinositol 17:0-20:4 +# InChI = InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 +# InChIKey = DFLHJZQZIPIWSG-SDOAWKPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 871.53 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.97 3.738664 +269.18 37.719785 +270 7.791967 +285.34 2.332038 +293.61 1.499167 +297.01 8.254673 +303.1 19.007959 +314.73 1.184527 +326.74 3.997779 +404.96 58.44901 +406.09 4.793633 +439.07 5.071257 +439.9 3.090875 +567.09 88.432352 +567.99 20.136961 +585.12 10.827318 +586.16 7.181196 +600.98 16.490838 +787.97 6.60744 +789.19 100 + +# SampleName = Phosphatidylinositol 18:0-20:3 +# InChI = InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = IVPVQEZYLVFIGH-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 887.56 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.98 1.734127 +278.75 0.610886 +283.2 78.642652 +284.14 7.094155 +296.92 19.449809 +297.91 0.796122 +302.8 0.348796 +305.16 23.375241 +306.07 3.539195 +315.08 3.409136 +418.97 75.712371 +420.11 5.383676 +437.14 1.686832 +438.28 0.335002 +441.06 13.53013 +459.21 0.346825 +506.85 0.502503 +581.11 100 +582.23 9.61258 +599.05 16.931384 +599.94 1.586332 +603.06 23.936862 +604.14 1.797186 +621.12 1.294683 +622.19 0.514326 +726.06 0.612856 +765.87 0.443385 +768.3 0.352737 + +# SampleName = Phosphatidylinositol 18:0-20:5 +# InChI = InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = CZXYESCYMAKGKD-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 883.53 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +257.13 3.615668 +283.1 73.501841 +284.03 7.181118 +296.89 7.164379 +301.07 14.27854 +314.72 2.661533 +419.15 66.940074 +420.16 4.971543 +437.03 32.808838 +438.14 3.448276 +581.12 100 +582.35 7.683294 +598.96 38.366254 +599.72 2.410445 +600.35 0.870439 +616.85 2.72849 +721.44 3.080013 + +# SampleName = Phosphatidylinositol 18:0-20:4 +# InChI = InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = QTBZDDLLDFZGQX-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.55 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.99 2.465685 +283.14 68.432008 +284.11 4.896575 +296.98 11.402247 +298.01 0.293864 +303.05 17.975548 +304.23 1.541768 +315.05 1.810478 +316.15 0.406529 +419.02 68.230627 +419.99 6.854964 +437.19 2.806542 +439.13 8.973314 +440 1.007361 +581.03 100 +582.16 11.989221 +599.17 17.127696 +600.65 13.822293 +601.26 6.811435 +602.17 1.760321 +619 1.970288 +620.27 0.154538 +723.27 0.418579 + +# SampleName = Phosphatidylinositol 18:0-22:6 +# InChI = InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = DJVOKHFQPGWUPK-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665400010471785 +# MSLevel = MS2 +# IonizedPrecursorMass = 909.55 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.15 43.906618 +284.03 5.647176 +296.95 5.425858 +297.66 1.642036 +298.27 2.241736 +314.85 1.613479 +327.03 9.759406 +419.01 42.364532 +420.08 5.040337 +436.99 4.01228 +462.82 3.462554 +463.58 0.585422 +581.09 100 +582.06 12.158207 +599.15 34.190048 +600.25 4.40494 +625.08 12.52945 +626.14 1.813379 +643.03 0.406939 +747.11 0.935247 +748.25 0.528307 + +# SampleName = Phosphatidylinositol 18:1-22:6 +# InChI = InChI=1S/C49H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = HJWMMUBGTHVMFN-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7974.203281999962 +# MSLevel = MS2 +# IonizedPrecursorMass = 899.56 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +297.05 76.195029 +298.3 8.33652 +303.14 17.342256 +304.05 2.10325 +333 1.051625 +433.06 81.032505 +434.2 12.122371 +439.01 9.120459 +439.96 4.684512 +456.65 1.66348 +595.12 100 +596.13 13.097514 +601.2 10.783939 +601.98 2.638623 +613.25 26.23327 +614.16 0.688337 +619.92 1.66348 +794.76 1.013384 +839.57 1.644359 + +# SampleName = Phosphatidylinositol 18:1-18:2 +# InChI = InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,37,40-45,48-52H,3-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = YWXCZYNZOLHDAW-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.53 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.99 3.412091 +241.99 0.609302 +254.9 1.367545 +256.29 1.482635 +257.26 1.076434 +258.94 1.482635 +279.08 22.706655 +281.09 87.082797 +282.07 12.07772 +296.88 20.276217 +298.14 1.821136 +303.19 1.530025 +304.2 0.907183 +314.84 2.802789 +391.23 0.974883 +392.07 0.683772 +414.97 11.238237 +416.3 8.773949 +416.99 78.098978 +418.03 17.141697 +433.07 0.724392 +435.07 5.409248 +436.07 0.379121 +440.16 0.920723 +554.7 7.352244 +555.53 0.744702 +570.99 0.941033 +577.13 28.542414 +578.28 11.333017 +579.07 100 +580.06 26.931149 +580.71 0.873333 +595.04 3.906303 +597.19 19.930946 +598.08 4.386974 +620.96 0.677002 +719.31 0.805633 +748.44 2.125787 +768.97 1.414935 +798.07 0.541602 +799.08 0.487442 +809.07 1.489405 + +# SampleName = Phosphatidylinositol 18:0-22:4 +# InChI = InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = LBMMQTGWTSTFIZ-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.15347399980692 +# MSLevel = MS2 +# IonizedPrecursorMass = 913.58 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.1 25.574931 +283.94 7.354056 +296.64 6.747536 +331.28 12.964367 +419.11 43.896892 +419.83 3.613849 +466.76 4.346727 +468.06 1.895375 +541.85 2.198635 +543.56 2.805155 +581.04 100 +582.06 19.914076 +598.91 11.372252 +600.3 4.144554 +629.32 25.676017 +630.22 6.267374 +646.64 3.386404 +853.25 5.205964 + +# SampleName = Phosphatidylinositol 18:1-20:3 +# InChI = InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,29-32,39,42-47,50-54H,3-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = LNVVBCYFPFTKCW-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.55 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.11 5.101618 +281.11 81.211116 +282.2 17.212775 +296.8 33.264206 +303.09 3.774367 +305.23 47.739527 +416.99 70.05392 +418.27 7.382829 +435.06 3.940274 +436.38 6.968063 +440.6 5.267524 +441.96 4.645375 +443.23 2.986313 +448.79 10.700954 +523.12 4.396516 +541.02 4.894235 +579.07 100 +580.22 16.42472 +597.39 22.770635 +598.27 8.627126 +599.37 7.133969 +603.05 31.52219 +604.17 24.76151 +722.87 6.76068 +828.27 7.839071 + +# SampleName = Phosphatidylinositol 18:1-20:4 +# InChI = InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = PKDRPGXTELXGGN-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 883.53 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.08 2.129125 +260.05 0.673179 +267.03 0.172209 +279.28 0.244223 +281.1 70.63999 +282.06 5.592085 +283.3 0.526019 +285.13 0.331893 +296.85 17.806375 +303.14 22.631348 +304.15 0.679441 +314.85 2.714635 +417 63.025236 +418.1 6.562715 +434.95 3.02461 +438.87 7.577181 +439.89 0.516626 +457.36 0.225437 +505.2 0.190995 +579.05 100 +580.03 7.599098 +580.78 1.014466 +597.16 26.272779 +598.17 1.036383 +601.07 18.751957 +602.14 1.34949 +619.04 2.764732 +620.07 0.200388 +721.19 0.209781 +721.99 0.519757 +741.48 0.26301 + +# SampleName = Phosphatidylinositol alkyl 16:1-22:6 +# InChI = InChI=1S/C47H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h5,7,11,13,17,19,21-22,24,26,29-32,40,42-47,49-53H,3-4,6,8-10,12,14-16,18,20,23,25,27-28,33-39H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,26-24-,31-29-,32-30-/t40?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = HJZVPFAZKUHWMN-JRMLCREYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -23.638597999934063 +# MSLevel = MS2 +# IonizedPrecursorMass = 865.50 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000010011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +248.97 2.089347 +283.09 36.274914 +284.24 4.714777 +325.88 2.872852 +327.09 100 +328.05 10.158076 +402.71 0.769759 +463.1 5.745704 +465.12 0.701031 +537.16 0.769759 +554.9 7.793814 +555.98 1.580756 +607.77 2.33677 +778.6 0.852234 +782.88 2.171821 +791.23 2.254296 + +# SampleName = Phosphatidylinositol lyso 18:0 +# InChI = InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 +# InChIKey = AGVRWBBFKKEVAX-WAPMBQLLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.1877659999536263 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.32 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +222.85 8.693564 +234.81 0.540346 +240.86 40.928194 +241.84 1.819164 +283.11 100 +284.21 5.715658 +314.87 37.992315 +316.07 4.070605 +319.08 0.372238 +333.15 0.576369 +419 70.887368 +420 7.672911 +423.07 0.540346 +436.95 1.933237 +438.14 0.954611 +457.11 2.737752 +484.8 0.540346 +516.92 0.720461 +524.94 0.43828 +539.01 0.82853 +557.66 0.75048 +580.54 0.504323 + +# SampleName = Phosphatidylserine 16:0-20:4 +# InChI = InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,38-39H,3-12,14,16-17,20-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = SPHVTAIQBHDJQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418019999577155 +# MSLevel = MS2 +# IonizedPrecursorMass = 782.50 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +252.83 1.760608 +255.32 5.674478 +259.04 1.089297 +279.16 0.81064 +299.29 1.228626 +303.23 3.381887 +304.16 0.861305 +349.34 3.521216 +391.11 16.364788 +409.2 6.51045 +439.18 3.977201 +457.31 1.608613 +495.86 1.950602 +695.06 100 +696.2 27.042432 + +# SampleName = Phosphatidylserine 16:0-22:6 +# InChI = InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = PWBBJQOVCTWPIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.50 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +249.92 0.330479 +255.07 6.15893 +256.09 1.553252 +283.28 1.219769 +327.23 0.844224 +328.17 0.321466 +349.31 1.26183 +390.98 20.264383 +391.96 3.33784 +409.19 0.79315 +410.15 0.192279 +462.92 4.602674 +464.19 1.204747 +481.15 0.237344 +496.08 0.357518 +497.24 0.60688 +506.91 0.153222 +525.19 0.543788 +626.39 0.573832 +681.82 0.306444 +719.13 100 +720.04 37.473336 +720.68 0.42061 +732.19 0.171248 +789.59 0.408592 + +# SampleName = Phosphatidylinositol 20:0-20:4 +# InChI = InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,41,44-49,52-56H,3-13,15,17-19,21,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b16-14-,22-20-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = NBBYCIYUCRZFFV-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.15347399980692 +# MSLevel = MS2 +# IonizedPrecursorMass = 913.58 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.97 1.723264 +296.92 13.938165 +303.18 4.831897 +311.17 85.36915 +312.16 19.344484 +314.66 1.047474 +439.05 6.200372 +447.03 64.858929 +448.37 2.66937 +567.3 0.861632 +578.12 0.946106 +601.02 10.136847 +602.19 11.032269 +609.12 100 +610.09 13.211691 +627.25 17.688799 +628.39 4.037844 +766.52 3.243791 +777.24 1.841527 +801.24 1.098158 +832.27 6.183477 +855.79 2.196317 +856.4 1.655685 + +# SampleName = Phosphatidylserine 18:0-18:1 +# InChI = InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,38-39H,3-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b30-28- +# InChIKey = GPSKZJNTROFFOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.54 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.22 1.82473 +283.97 1.968788 +416.93 6.098439 +419.04 16.494598 +419.98 4.897959 +442.93 1.032413 +580.71 5.234094 +623.03 4.033613 +624.07 2.42497 +701.12 100 +702.24 54.765906 +710.93 3.361345 + +# SampleName = Phosphatidylserine 17:0-20:4 +# InChI = InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,39-40H,3-12,14,16-18,21-22,24,26-28,30,32-38,44H2,1-2H3,(H,47,48)(H,49,50)/b15-13-,20-19-,25-23-,31-29- +# InChIKey = BPPNSMDUPJTVAF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.408261999879869 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.51 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.28 0.654192 +256.28 0.2655 +269.31 0.195408 +279.27 0.983412 +280.27 0.67968 +283.07 1.607867 +303.14 1.055628 +337.33 0.388692 +404.68 0.206028 +405.31 0.384444 +438.85 0.516132 +440.13 0.157176 +452.37 0.726408 +474.06 0.203904 +493.16 0.709416 +494.39 0.216648 +511.22 1.163951 +709.13 5.244154 +710.02 1.516535 +714.14 100 +715.21 11.546059 +721.79 0.324972 +731.72 1.291391 +736.1 0.18054 +744.99 0.133812 + +# SampleName = Phosphatidylserine 18:0-22:6 +# InChI = InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = LYYHRRPTEXPVOR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.53 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.09 0.118312 +283.23 4.862893 +326.9 0.377293 +328.28 0.080582 +419.15 15.002306 +420.05 0.689376 +437.06 3.573575 +438.22 0.104338 +463.02 3.070982 +480.58 0.039127 +523.27 0.045182 +523.94 0.124833 +525.35 0.054032 +526.19 0.027016 +549.49 0.030277 +550.34 0.050772 +581.15 0.045182 +747.04 100 +748.08 3.461318 +757.97 0.059622 +759.17 0.068938 +776.1 0.134149 +776.87 0.083377 +801.48 0.039593 +814.69 0.134615 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = RKVZUTPSIGLURV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +287.03 2.510872 +301.11 0.450404 +302.97 2.396977 +304.91 0.823152 +313.2 0.471112 +331.11 100 +332.13 11.291158 +332.79 1.304618 +418.18 3.629116 +419.29 0.383102 +436.14 30.275419 +437.25 2.143301 +446.23 0.52806 +464.31 1.087182 + +# SampleName = Phosphatidylserine 22:6-22:6 +# InChI = InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RJCZACBLQGCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.50 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +462.55 9.268823 +463.26 20.521881 +791.02 100 +791.85 3.914107 +819.52 3.207393 + +# SampleName = Phosphatidylserine 19:0-22:6 +# InChI = InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = KQUCBTRVYDUHMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.54 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.04 5.027449 +295.82 3.062699 +297.19 0.982375 +419.07 3.250506 +433.2 2.687085 +434.05 1.950303 +451.16 1.083502 +502.03 1.386882 +550.22 0.809015 +551.51 1.227969 +582.3 1.70471 +626.72 1.632476 +688.71 1.054608 +716.17 2.036984 +716.87 1.79139 +743.39 2.687085 +747.04 1.545796 +761.31 32.216123 +762.39 4.377348 +766.07 100 +766.9 6.934412 +771.9 2.528171 +772.61 2.036984 +773.34 7.931234 +774.16 17.870558 +788.03 1.141289 +789.57 2.715978 +790.96 1.459116 +797.87 2.036984 + +# SampleName = Phosphatidylserine 18:0-20:4 +# InChI = InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = AENVCOSUVDLDFA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.53 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259 0.065599 +270.33 0.044573 +283.15 5.873597 +284.15 1.121063 +299.12 0.058871 +303.16 1.915815 +419.07 17.875615 +420.15 2.129431 +437.09 3.490181 +438.1 0.973046 +438.98 3.068836 +439.9 1.074808 +457.03 0.163155 +651.37 0.101762 +723.13 100 +724.16 28.494176 +728.28 0.058871 +750.68 0.08326 +757.25 0.418822 + +# SampleName = Sphingomyelin d18:0-C16:0 +# InChI = InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 +# InChIKey = QHZIGNLCLJPLCU-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 763.60 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +249.89 0.963296 +254.7 0.405078 +257.18 6.570172 +259.94 0.493998 +281.29 0.237119 +281.93 0.711357 +283.09 36.328607 +301.05 41.411846 +302.99 1.778393 +305.5 0.414958 +326.92 0.449538 +329.35 0.350739 +330.3 0.820037 +407.05 0.681717 +451.94 0.800277 +453.31 0.597737 +462.24 0.390258 +478.06 1.358494 +480.13 19.917996 +497.99 1.417774 +499.98 1.733933 +689.32 100 +689.93 0.884256 +704.42 1.892012 +718.99 0.543398 +746.43 0.943536 + +# SampleName = Phosphatidylserine 18:0-20:3 +# InChI = InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- +# InChIKey = JRRYKGRILWVSHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 35.29161000005843 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.58 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.16 13.548761 +284.19 3.072019 +293.28 0.796986 +349.01 100 +350.27 7.114911 +418.57 5.53543 +419.21 0.956383 +420.09 6.028112 +442.07 1.434575 +442.75 1.695406 +458.55 1.289668 +462.41 1.202724 +480.18 6.665701 +525.15 2.260542 +531.21 2.275033 +724.5 5.825243 +725.15 29.169686 +726.14 12.244602 +729.41 2.43443 +730.74 1.202724 +751.77 3.492248 +753.64 3.738589 +754.37 0.956383 +791.89 3.101 + +# SampleName = Sphingomyelin d18:0-C20:0 +# InChI = InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m1/s1 +# InChIKey = UGRZESKDAPEULH-HLFYWILQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.66 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +339.36 3.118854 +402.81 4.355156 +485.52 1.545378 +736.46 1.489182 +738.45 1.01152 +744.79 2.865974 +745.4 100 + +# SampleName = Sphingomyelin d18:0-C22:0 +# InChI = InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m1/s1 +# InChIKey = FONAXCRWZQFJHY-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 847.69 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +301.03 1.58907 +698.96 0.475236 +755.91 1.098983 +771.3 0.727705 +773.44 100 +788.47 0.73513 +830.26 1.321749 + +# SampleName = Sphingomyelin d18:0-C24:1 +# InChI = InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37,45-46,50H,6-34,36,38-44H2,1-5H3,(H-,48,51,52,53)/b37-35-/t45-,46+/m1/s1 +# InChIKey = UFBQIFQQHQOQTC-LYINUXIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 873.71 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +799.47 100 + +# SampleName = Sphingomyelin d18:0-C23:0 +# InChI = InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m1/s1 +# InChIKey = CRPAVAKPGRALOU-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.70 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +447.36 13.077403 +520.97 5.305868 +774.99 1.966292 +787.45 100 +842.95 4.962547 + +# SampleName = Sphingomyelin d18:1-C16:0 +# InChI = InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 +# InChIKey = RWKUXQNLWDTSLO-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 761.58 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +229.11 0.069827 +255.24 0.38268 +283.06 0.355297 +327.15 0.594215 +354.77 0.054766 +452.2 0.151977 +527.91 0.088995 +673.52 0.207428 +687.31 100 +688.07 0.21975 +702.21 0.744823 + +# SampleName = Sphingomyelin d18:1-C18:0 +# InChI = InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 +# InChIKey = LKQLRGMMMAHREN-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 789.61 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +269.15 0.176874 +283.3 1.865637 +309.22 0.216863 +327.15 0.665969 +421.1 0.112277 +480.16 0.578301 +701.97 0.953582 +715.39 100 +730.28 0.441416 + +# SampleName = Sphingomyelin d18:1-C19:0 +# InChI = InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m1/s1 +# InChIKey = HAFQHLHNPJDAGB-ZFESHMOZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.62 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +305.21 2.254704 +311.32 2.363552 +638.51 5.893329 +640.39 1.92816 +712.72 1.104027 +722.36 1.912611 +727.64 1.570518 +729.24 100 +744.17 1.368372 + +# SampleName = Sphingomyelin d18:1-C22:0 +# InChI = InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 +# InChIKey = FJJANLYCZUNFSE-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 845.32 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +771.36 100 +772.09 0.140218 +784.79 0.139732 +786.25 0.819944 + +# SampleName = Sphingomyelin d18:1-C23:0 +# InChI = InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m1/s1 +# InChIKey = SXZWBNWTCVLZJN-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.69 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +498.06 0.242822 +502.8 0.108318 +761.12 0.095224 +785.33 100 +786.09 0.214255 +799.93 0.135695 + +# SampleName = Sphingomyelin d18:1-C20:0 +# InChI = InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m1/s1 +# InChIKey = AADLTHQNYQJHQV-HLFYWILQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 817.64 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +508.12 0.038462 +542.16 0.079672 +652.16 0.038462 +690.89 0.061356 +698.55 0.126376 +711.6 0.064104 +719.85 0.169417 +730.15 0.078756 +743.32 100 +744 0.141944 +755.42 0.250005 +757.37 0.201469 +758.25 0.725288 + +# SampleName = Sphingomyelin d18:1-C22:1 +# InChI = InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h33,35-36,38,43-44,48H,6-32,34,37,39-42H2,1-5H3,(H-,46,49,50,51)/b35-33-,38-36+/t43-,44+/m1/s1 +# InChIKey = OLJJWQULRPCSST-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.66 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +574.82 0.497726 +724.27 0.729426 +769.38 100 + +# SampleName = Sphingomyelin d18:2-C16:0 +# InChI = InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 +# InChIKey = RYPRHPLEPBYJJE-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 759.56 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +252.97 1.425307 +279.05 4.71113 +325.11 0.783375 +327.18 2.981177 +450.24 2.09988 +469.79 0.881297 +672.36 1.098901 +685.36 100 +701.23 0.870417 +714.52 1.58851 +738.82 1.305625 + +# SampleName = Sphingomyelin d18:2-C22:0 +# InChI = InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b30-28+,38-36+/t43-,44+/m1/s1 +# InChIKey = UCLWWTCDZKLHGY-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.66 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +724.64 1.115951 +762.09 0.602026 +769.46 100 + +# SampleName = Phosphatidylcholine 14:0-16:0 +# InChI = InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3 +# InChIKey = RFVFQQWKPSOBED-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.55 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +227.06 0.120821 +255.05 0.613543 +256.36 0.321874 +259.24 0.771177 +281.16 8.771781 +282.11 0.571067 +285 0.241642 +303.07 15.893602 +304.2 2.151177 +327.29 0.10855 +328 0.10855 +404.08 0.070793 +435.96 0.30394 +436.99 0.070793 +452.14 0.348304 +460.08 0.050971 +465.92 0.102886 +478.25 4.417511 +479.1 0.777784 +482.07 0.204829 +485.05 0.049083 +500.02 0.32093 +524.14 0.120821 +525.23 0.039644 +562.01 0.129316 +618.94 0.054747 +675.57 0.070793 +690.14 100 +690.85 0.465349 +705.17 0.898605 +725.24 0.146306 +749.7 0.167073 +765.47 0.157633 + +# SampleName = Phosphatidylcholine 14:0-22:0 +# InChI = InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3 +# InChIKey = KNQNJCODLDRFSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.64 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.26 0.159564 +369.22 1.394246 +481.79 0.432216 +528.2 0.156465 +591.42 0.209137 +632.12 2.509644 +633.42 0.139425 +646.52 0.096048 +650.23 0.105343 +704.62 0.139425 +757.88 0.401233 +771.31 0.667689 +772.39 0.232374 +774.16 9.801552 +774.88 0.487986 +812.15 100 +813.13 4.653685 +830.6 0.404331 +831.34 0.484888 +849.38 0.103794 + +# SampleName = Sphingomyelin d18:2-C23:0 +# InChI = InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h29,31,37,39,44-45,49H,6-28,30,32-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b31-29+,39-37+/t44-,45+/m1/s1 +# InChIKey = PENYJGUXTJATDH-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.67 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +283.18 5.819328 +284.08 7.836134 +327.21 3.928571 +419.21 3.697479 +531.31 1.071429 +547.13 4.411765 +568.47 1.134454 +590.94 2.731092 +710.22 2.731092 +772.28 2.878151 +775.18 7.542017 +783.41 100 +796.95 7.563025 +797.66 9.369748 +798.44 2.5 +800.23 2.5 +813.17 1.365546 +858.99 1.470588 + +# SampleName = Phosphatidylcholine 14:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h16,18,20-21,23,25,29,31,40H,6-15,17,19,22,24,26-28,30,32-39H2,1-5H3/b18-16-,21-20-,25-23-,31-29- +# InChIKey = LTAXKUDPWVWJJR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.54 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +502.37 6.500274 +698.75 2.331322 +734.44 1.179375 +737.95 100 +738.8 11.135491 +752.72 3.044432 +768.37 2.303895 +769.43 6.143719 +783.8 5.21119 + +# SampleName = Phosphatidylcholine 15:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- +# InChIKey = CLOJCJSOXWBGTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.56 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +401.35 2.059774 +457.61 4.119548 +652.15 2.625202 +752.12 100 +753.05 8.743942 +766.91 5.49273 +769.4 2.201131 + +# SampleName = Phosphatidylcholine 16:0-16:0 +# InChI = InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 +# InChIKey = KILNVBDSWZSGLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.58 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.06 0.842049 +255.71 0.077682 +391.2 0.024288 +462.32 0.028831 +464.3 0.062735 +479.9 0.095834 +647.45 0.022026 +673.19 0.072509 +718.15 100 +718.85 0.425164 +733.06 0.625504 + +# SampleName = Phosphatidylcholine 16:0-15:0 +# InChI = InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 +# InChIKey = NPGWXTIWUUFYAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.56 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +241.06 0.165359 +255.21 0.198431 +329.19 0.832807 +330.15 0.817775 +369.87 0.91699 +446.18 0.165359 +465.18 0.823788 +466.2 0.375816 +472.27 0.408887 +687.94 0.28562 +704.06 100 +704.93 0.081176 +718.51 0.799735 +719.12 1.076336 + +# SampleName = Phosphatidylcholine 16:0-18:2 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- +# InChIKey = PWJTWIQVMHNOLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.58 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.12 0.549572 +279.08 0.392309 +281.28 0.039993 +303.18 0.064905 +308.26 0.057109 +355.27 0.020505 +391.18 0.039993 +392.9 0.02542 +465.38 0.061854 +480.24 0.015591 +506.23 0.026097 +650.81 0.041688 +700.27 0.047789 +719.46 0.022878 +740.36 0.194036 +742.07 100 +742.79 0.477888 +756.08 0.128454 +757.06 0.470432 +757.72 0.058465 +766.49 0.049314 +783.05 0.023047 +827.4 0.048806 + +# SampleName = Phosphatidylcholine 16:0-22:5 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = MWXAIAMSOXOQJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.59 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +262.11 5.884708 +303.47 4.883907 +419.03 2.96237 +540.7 1.801441 +792.11 100 +848.26 14.051241 + +# SampleName = Phosphatidylcholine 16:1-20:4 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,30-33,42H,6-15,17,19-20,23-24,26,28-29,34-41H2,1-5H3/b18-16-,22-21-,27-25-,32-30-,33-31- +# InChIKey = QSBABJGBCMSZOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.41 2.009969 +325.47 1.431098 +730.69 2.363724 +751.01 2.363724 +764.19 100 +766.3 1.511497 +779.4 4.759608 +837.73 1.109503 + +# SampleName = Phosphatidylcholine 16:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- +# InChIKey = IESVDEZGAHUQJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 864.58 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.56 0.066053 +255.29 0.22069 +327.18 0.221202 +357.25 0.034819 +552.05 0.062981 +553.96 0.094215 +719.29 0.031234 +790.07 100 +790.78 0.568877 +804.31 0.129546 +805.16 0.572461 + +# SampleName = Phosphatidylcholine 16:1-18:1 +# InChI = InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29- +# InChIKey = QNRBHVUJSHOYGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.57 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.09 0.741284 +281.17 0.936359 +283.33 0.154499 +284.24 0.249696 +307.32 0.185711 +307.93 0.282468 +328.28 0.318362 +480.13 0.363619 +505.56 0.204438 +536.67 0.280908 +679.4 0.054621 +695.15 0.305877 +727.98 0.171666 +729.19 0.513437 +734.4 0.305877 +742.17 100 +743.12 0.642966 +757.12 1.023752 +766.08 41.7023 +767.12 0.923874 + +# SampleName = Phosphatidylcholine 17:1-18:1 +# InChI = InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29-32,41H,6-28,33-40H2,1-5H3/b31-29-,32-30- +# InChIKey = OPXAZFYJOBVDTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.54 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.24 0.569981 +304.23 0.299384 +492.71 0.172722 +743.34 1.053601 +748.03 100 +749.14 19.137544 +756.25 11.860211 +757.35 0.299384 +769.42 0.794519 +770.18 0.696643 + +# SampleName = Phosphatidylcholine 18:0-18:2 +# InChI = InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,42H,6-24,26,28-30,32,34-41H2,1-5H3/b27-25-,33-31- +# InChIKey = BHAATSGDDOXMJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.61 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.14 0.998755 +283.24 0.602077 +304.32 0.232358 +699.29 0.284992 +770.25 100 +780.5 0.181008 +785.21 1.037267 + +# SampleName = Phosphatidylcholine 18:0-18:1 +# InChI = InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- +# InChIKey = OBRNLVIDOVBLPU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 846.62 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.06 0.630214 +283.1 0.286648 +283.86 0.031881 +474.79 0.028174 +508.39 0.041349 +582.11 0.012034 +624.93 0.034391 +701.14 0.076253 +771.71 8.634957 +772.34 100 +786.19 0.116518 +787.11 0.597078 + +# SampleName = Phosphatidylcholine 18:0-20:0 +# InChI = InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3 +# InChIKey = ZNSGCWMTNLBFEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 876.67 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +647.92 2.604578 +731.19 2.407261 +802.2 100 +814.17 1.164167 +840.48 1.598264 + +# SampleName = Phosphatidylcholine 18:0-20:4 +# InChI = InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33- +# InChIKey = FALSXTSFRXGEBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 868.61 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.21 0.21839 +303.16 0.320585 +508.07 0.575372 +794.19 100 +808.86 0.508176 +809.57 0.078396 + +# SampleName = Phosphatidylserine 18:0-20:5 +# InChI = InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,40-41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b9-7-,15-13-,20-19-,26-24-,32-30- +# InChIKey = OYCMFOXJRHYXHL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 808.51 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.03 0.874438 +255.1 3.115714 +283.38 6.613465 +284.11 0.432974 +301 1.205535 +349.39 1.112149 +390.88 1.782834 +417.23 1.205535 +418.95 6.392733 +420.33 0.53485 +437.14 8.990576 +438.07 3.837338 +495.9 0.53485 +506.54 0.730113 +540.89 0.483912 +553.24 0.942355 +579.32 0.53485 +606.81 0.721623 +719.04 1.638509 +721.07 100 +722.22 44.078445 +743.5 0.585788 +749.54 0.628237 +756.07 0.781051 +758.4 1.468716 + +# SampleName = Phosphatidylcholine 18:0-22:4 +# InChI = InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,35,37,46H,6-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b22-20-,25-24-,31-29-,37-35- +# InChIKey = FNYFFQAOWZRPMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 896.64 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +338.3 3.846154 +503.22 1.512532 +505.25 3.802939 +525.26 2.247191 +541.27 1.642178 +557.94 11.084702 +568.09 3.133103 +586.43 2.009507 +587.22 1.879862 +622.16 8.599827 +777.29 1.512532 +783.14 2.679343 +810.94 1.404494 +822.17 100 +836.42 4.948142 +837.47 1.879862 +878.06 1.274849 +879.15 5.6828 +896.37 2.852204 + +# SampleName = Phosphatidylcholine 18:1-18:2 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- +# InChIKey = HZHAEVXGLQPJBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.11 0.136021 +281.14 0.50898 +332.37 0.076055 +472.95 0.076055 +532.04 0.193061 +537.29 0.092143 +765.93 0.308606 +768.17 100 +774.03 0.109694 +783.11 0.606974 +792.15 2.030071 +796.82 0.100919 +823.53 0.402211 + +# SampleName = Phosphatidylcholine 14:0-18:2 +# InChI = InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h21,23,27,29,38H,6-20,22,24-26,28,30-37H2,1-5H3/b23-21-,29-27- +# InChIKey = IYYGCMJPRHBGGS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.54 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.12 1.184608 +280.04 0.306294 +281.02 0.308323 +284.33 0.328607 +294.1 0.182559 +304.49 0.148076 +324.73 0.565934 +326.97 0.409745 +328.21 0.180531 +459.06 0.261669 +477.38 0.202844 +501.29 0.158218 +502.62 0.513195 +524.15 0.184588 +525.66 0.123735 +582.28 0.192702 +680.74 0.148076 +714.12 100 +714.88 0.296152 +728.92 0.705897 + +# SampleName = Phosphatidylcholine 18:1-18:1 +# InChI = InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,42H,6-29,34-41H2,1-5H3/b32-30-,33-31- +# InChIKey = CTNCUXPCGXYRIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.61 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.17 0.711413 +327.21 0.038812 +359.17 0.049437 +417.18 0.053773 +488.2 0.050304 +506.25 0.103427 +699.34 0.058544 +757.14 0.032741 +760.35 0.152864 +762.18 0.12099 +770.18 100 +780.57 0.039246 +784.96 0.567005 +823.45 0.067 +826.84 0.040113 + +# SampleName = Phosphatidylcholine 18:1-20:4 +# InChI = InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,32-35,44H,6-15,17,19-21,24-26,28,30-31,36-43H2,1-5H3/b18-16-,23-22-,29-27-,34-32-,35-33- +# InChIKey = HYDKDXOLAXLJKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.54 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +259.27 0.799436 +267.02 0.940513 +281.09 46.484834 +301.12 1.716435 +303.1 100 +506.11 34.211145 +509.71 3.33882 + +# SampleName = Phosphatidylcholine 18:1-22:1 +# InChI = InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h34-37,46H,6-33,38-45H2,1-5H3/b36-34-,37-35- +# InChIKey = FMJLHUOCIYITDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 900.67 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +337.05 1.128615 +781.41 1.598871 +826.21 100 +880.14 3.785563 + +# SampleName = Phosphatidylcholine 18:1-22:0 +# InChI = InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h34,36,46H,6-33,35,37-45H2,1-5H3/b36-34- +# InChIKey = RNTSLIRAJXVPLB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 902.69 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +731.27 1.468189 +815.01 2.936378 +828.32 100 +843.56 1.887672 + +# SampleName = Phosphatidylcholine 15:0-20:5 +# InChI = InChI=1S/C43H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,24,26,30,32,41H,6-9,11,13-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b12-10-,18-16-,22-21-,26-24-,32-30- +# InChIKey = MFZQMCRGTGNKQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 824.55 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +329.21 1.024025 +330.29 1.024025 +341.14 3.177104 +382 1.732966 +503.98 1.129053 +558.01 1.995536 +591.12 1.995536 +750.07 100 +750.82 3.150847 +765.2 3.019562 +780.68 1.995536 + +# SampleName = Phosphatidylcholine 18:2-18:2 +# InChI = InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24-27,30-33,42H,6-23,28-29,34-41H2,1-5H3/b26-24-,27-25-,32-30-,33-31- +# InChIKey = OLFQKGHJXVWQBX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 840.58 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +241.19 1.613495 +284.45 1.815182 +766.1 100 +779.43 1.613495 +790.12 2.566923 + +# SampleName = Phosphatidylcholine 18:1-22:6 +# InChI = InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,36-34-,37-35- +# InChIKey = SXQSZXLPXRGKHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 890.59 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.28 0.882075 +327.11 2.59372 +505.95 0.94508 +816.05 100 +816.73 2.3522 +890.87 3.255277 + +# SampleName = Phosphatidylcholine 20:0-18:1 +# InChI = InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h33,35,44H,6-32,34,36-43H2,1-5H3/b35-33- +# InChIKey = MIVBFINNAAGALQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 874.65 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +311.45 1.494636 +784.89 2.419534 +798.28 2.404735 +800.11 100 +800.77 1.405845 +814.96 1.154273 +832.73 1.035886 +838.11 3.625601 +856.01 1.472438 + +# SampleName = Phosphatidylcholine 16:0-18:1 +# InChI = InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- +# InChIKey = QPHGOXQEXDWRIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 818.39 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.12 0.140317 +281.14 0.731771 +310.15 0.036002 +391.29 0.037232 +480.17 0.079842 +699.2 0.091828 +744.24 100 +745.14 0.120138 +759.07 0.431666 + +# SampleName = Phosphatidylcholine alkenyl 16:0-16:0 +# InChI = InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32+ +# InChIKey = PEWXKAOBUSBJLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +228.97 2.794906 +231.11 0.813161 +249.13 1.281672 +251.04 1.701715 +255.23 0.93702 +256.74 0.355422 +259.16 0.193866 +281.3 1.332831 +283.1 51.458036 +284.22 5.541345 +285.16 9.617922 +286.33 1.028568 +303.51 0.204637 +307.26 0.500821 +311.27 0.640836 +327.09 97.994022 +328.51 25.606505 +329.13 81.975821 +330.2 7.049194 +403.23 0.368884 +404.37 0.188481 +405.01 1.448612 +406.16 0.266566 +446.28 8.40895 +447.16 0.172326 +448.2 11.669673 +449.29 1.330138 +464.09 46.918334 +465.58 15.245429 +466.18 100 +467.26 8.005062 +491.24 0.358114 +581.11 0.188481 +626.81 0.23964 +688.33 1.276286 +689.18 1.200894 +690.26 0.387733 +692.73 0.196559 +702.15 90.974447 +702.84 0.204637 +712.75 0.495436 +717.06 0.490051 +732.79 1.532082 +740.04 0.743154 +744.32 0.188481 + +# SampleName = Phosphatidylcholine 16:1-22:6 +# InChI = InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- +# InChIKey = ALJYHFIRPGURAF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.16 0.119518 +744.36 0.394835 +788.13 100 +802.86 1.058585 +803.69 0.074699 +811.96 0.401238 + +# SampleName = Phosphatidylcholine alkenyl 18:0-18:1 +# InChI = InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,36,39,43H,6-30,32,34-35,37-38,40-42H2,1-5H3/b33-31-,39-36+ +# InChIKey = NCPPDZAFHCBJRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.63 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.21 0.540886 +307.05 0.649063 +404.81 0.260609 +420.17 0.20652 +443.96 0.65398 +482.25 0.786743 +502.05 0.732655 +537.91 0.299946 +665.09 0.649063 +719.43 0.776909 +731.73 0.236023 +744.06 0.609726 +748.33 0.398289 +756.16 100 +757.05 5.069578 +771.07 0.545803 +772.23 0.398289 +773.36 0.570389 +784.17 0.314697 + +# SampleName = Phosphatidylcholine alkenyl 16:0-20:4 +# InChI = InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ +# InChIKey = WPFUZBNWEKXHJI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 824.58 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.08 0.661858 +282.35 0.831566 +284.2 0.644888 +417.05 2.375902 +420.83 1.722529 +488.16 0.441239 +538.92 0.687314 +561.45 0.644888 +570.43 0.729741 +726.26 1.018244 +736.97 1.434026 +746.18 0.831566 +750.08 100 +750.94 3.767501 +763.94 1.221892 +764.99 1.094612 +766.19 0.882478 + +# SampleName = Phosphatidylcholine alkenyl 16:0-18:1 +# InChI = InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,34,37,41H,6-28,30,32-33,35-36,38-40H2,1-5H3/b31-29-,37-34+ +# InChIKey = BKVSUCOFPMXRFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.60 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +280.77 0.225064 +283.08 0.53944 +284.31 0.185767 +303.2 0.250071 +308.22 1.018148 +308.9 0.210775 +357.13 0.3501 +416.99 0.296513 +419.75 0.582309 +535.96 0.264361 +554.93 0.489426 +596.34 0.971706 +630.93 0.793084 +701.47 0.446556 +715.1 0.3501 +716.38 0.185767 +726.19 0.164333 +728.2 100 +729.06 2.4507 +741.69 0.246499 +743.03 0.857388 +784.41 0.653758 +792.61 0.51086 + +# SampleName = Phosphatidylcholine 17:0-20:4 +# InChI = InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,22-23,26,28,32,34,43H,6-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b18-16-,23-22-,28-26-,34-32- +# InChIKey = YGNXCWOMJZJVBI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.59 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +269.28 0.393856 +303.18 0.17572 +767.13 0.36053 +772.04 0.412034 +778.31 0.911928 +780.16 100 +793.05 1.763262 +794.01 0.633199 +794.86 0.309025 +829.15 0.345381 + +# SampleName = Phosphatidylcholine alkenyl 18:1-18:1 +# InChI = InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,36,39,43H,6-29,34-35,37-38,40-42H2,1-5H3/b32-30-,33-31-,39-36+ +# InChIKey = AESCCJYARVQUNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 828.61 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.26 1.991732 +341.79 2.292371 +591.06 4.810222 +715.25 20.180383 +716.53 8.154829 +754.18 100 +755.02 7.065013 +768.88 2.179632 +785.15 8.605787 +824.86 3.269448 + +# SampleName = Phosphatidylcholine alkyl 16:0-16:0 +# InChI = InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 +# InChIKey = WOTHHEHCEYHCFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.60 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +285.14 0.945737 +286.04 1.768373 +303.47 0.128964 +307.2 0.164136 +329.04 8.43543 +329.99 6.928894 +331.21 2.206069 +359.13 12.923774 +359.97 1.389296 +360.71 0.12701 +405.32 0.771831 +418.07 0.674131 +430.93 0.250112 +436.29 2.096645 +437.08 0.138734 +446.49 0.105516 +447.46 0.306778 +448.43 0.662407 +462.53 0.128964 +464.25 2.012623 +465.21 2.88997 +466.22 3.315943 +691.91 0.183676 +694.93 0.1954 +704.19 100 +704.84 0.447467 +718.98 0.310686 + +# SampleName = Phosphatidylcholine alkyl 16:1-20:1 +# InChI = InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h30-33,43H,6-29,34-42H2,1-5H3/b32-30-,33-31- +# InChIKey = DFWVDDDXFIDKMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.62 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +269.07 1.508471 +300.34 1.21838 +309.25 0.881875 +326.61 0.556974 +351.27 0.684614 +464.33 1.902994 +533.21 1.566489 +754.27 0.556974 +756.08 100 +757.04 1.566489 +770.2 1.276398 +771.46 1.206777 +794.24 12.694361 +795.28 10.164771 + +# SampleName = Phosphatidylcholine alkyl 18:0-16:0 +# InChI = InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 +# InChIKey = GTFLTTXDLGEBAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.63 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +233.16 0.134453 +252.89 0.169719 +255.26 0.193965 +267.03 0.985254 +302.95 0.20719 +304.91 0.398951 +315.27 1.150565 +315.98 0.169719 +329.93 0.54222 +340.99 0.341643 +359.17 76.596354 +360.27 18.46415 +381.14 0.218211 +390.83 0.476096 +442.83 0.286539 +446.2 3.312835 +447.27 0.947784 +464.06 13.996341 +465.22 2.563424 +709.47 0.119024 +718.83 0.337235 +724.27 0.306377 +732.3 100 +733.43 0.429809 +746.99 0.429809 +763.1 0.319601 + +# SampleName = Phosphatidylcholine alkyl 16:0-20:4 +# InChI = InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- +# InChIKey = MHOAZZSMGQCHNX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.60 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +528.95 0.407914 +745.06 0.373921 +752.1 100 +753.12 4.323883 +762.89 1.067374 +782.5 1.216942 +794.82 0.292338 +826.52 0.577877 + +# SampleName = Phosphatidylcholine 17:0-20:3 +# InChI = InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-23,26,28,32,34,43H,6-21,24-25,27,29-31,33,35-42H2,1-5H3/b23-22-,28-26-,34-32- +# InChIKey = WONILIINQKCSNA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 856.61 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +284.21 0.619982 +296.71 0.589491 +419 2.225836 +420.07 2.916963 +505.86 0.477691 +546.2 0.884236 +572.92 1.4534 +731.98 1.849781 +769.17 3.465799 +774.09 1.890436 +782.23 100 +790.3 0.426873 +791.56 0.7826 +796.99 1.016363 + +# SampleName = Phosphatidylcholine alkyl 18:1-16:0 +# InChI = InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- +# InChIKey = ITFYCOXGRQISEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.61 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +253.14 0.069683 +255.03 0.389208 +255.63 0.078181 +394.06 0.088379 +474.19 0.045039 +516.53 0.175908 +537.74 0.131719 +685.29 0.098577 +720.25 0.04079 +722.95 0.189505 +730.15 100 +731.32 0.446144 +745.13 0.352666 +766.48 0.103675 +785.21 0.045039 +787.53 0.035692 +805.91 0.12492 + +# SampleName = Phosphatidylcholine lyso 16:0 +# InChI = InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 +# InChIKey = NEGQHKSYEYVFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 554.35 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +255.1 0.841776 +277.72 0.028948 +320.6 0.045707 +357.15 0.250628 +379.08 0.099033 +419.46 0.086082 +430.9 0.046469 +435.1 0.118839 +472.19 0.121886 +480.06 100 +492.79 0.084559 +494.08 0.087606 +494.9 0.411366 + +# SampleName = Phosphatidylcholine 18:0-20:3 +# InChI = InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- +# InChIKey = JKGNHUXTJMEAQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 870.62 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +287.12 0.206598 +305 0.83623 +441.18 0.390241 +788.03 0.318095 +796.26 100 +811.04 0.501738 +835.22 0.167246 + +# SampleName = Phosphatidylcholine lyso 14:0 +# InChI = InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 +# InChIKey = IGZPHNNYPPAPLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 526.31 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +189.06 0.644539 +200.65 1.003474 +214.06 0.675415 +223.15 0.945581 +229.2 0.432266 +230.31 0.358935 +231.49 0.63682 +279.89 0.536472 +282.9 0.351216 +284.06 3.122347 +285.17 2.149749 +286.02 0.9533 +302.69 4.812814 +327.12 0.55191 +328.2 2.690081 +329.13 16.927827 +330.23 1.339251 +362.99 1.042069 +363.66 0.432266 +397.04 0.605944 +411.28 0.432266 +416.62 0.497877 +421.96 0.366654 +424.64 0.405249 +426.27 0.405249 +428.03 0.497877 +444.46 0.706291 +452.02 100 +452.67 0.563489 +465.24 0.490158 +467.54 0.779622 +493.55 0.771903 +501.82 0.297183 + +# SampleName = Phosphatidylcholine alkyl 18:2-16:0 +# InChI = InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h22,24,28,30,41H,6-21,23,25-27,29,31-40H2,1-5H3/b24-22-,30-28- +# InChIKey = UWMIPWPMIBUVJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.60 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.32 15.885947 +639.22 16.904277 +715.7 12.016293 +728.32 100 +742.45 15.885947 + +# SampleName = Phosphatidylcholine lyso 18:0 +# InChI = InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3 +# InChIKey = IQGPMZRCLCCXAG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 582.38 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +283.2 0.54802 +297.72 0.214641 +436.9 0.111887 +481.42 0.27401 +500.47 0.214641 +508.02 100 +508.7 0.333379 +522.98 0.504635 + +# SampleName = Phosphatidylcholine lyso 18:1 +# InChI = InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h17-18,25,28H,5-16,19-24H2,1-4H3/b18-17- +# InChIKey = WZSWWJLIQCVBRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 580.36 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +240.84 0.115599 +255.02 0.122399 +280.89 0.370597 +323.86 0.112199 +477.68 0.122399 +480.2 0.287298 +506 100 +506.67 0.305998 +521.13 0.686795 +536.46 0.171699 +555.59 0.095199 + +# SampleName = Phosphatidylcholine 18:0-22:5 +# InChI = InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,35,37,46H,6-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,37-35- +# InChIKey = GLPAGCOJQYNMCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 894.62 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +329.12 0.929782 +731.7 0.823245 +818.93 1.03632 +820.19 100 + +# SampleName = Phosphatidylcholine lyso 20:0 +# InChI = InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 +# InChIKey = WQBSSUPHAAAVSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.41 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +462.05 2.379379 +511.57 2.676801 +536.02 100 + +# SampleName = Phosphatidylethanolamine 14:0-22:6 +# InChI = InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28- +# InChIKey = XQLJDXRKMXWECX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.3711700000367273 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.48 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.15 39.794608 +257.07 20.539153 +283.11 89.088575 +327.15 100 +328.05 61.232349 +424.29 44.030809 +480.84 15.661104 +553.49 8.85751 +635.58 39.537869 +636.52 23.363286 +652.41 46.598203 +691.07 8.472401 + +# SampleName = Phosphatidylethanolamine 15:0-22:6 +# InChI = InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- +# InChIKey = WIJRNOBSWIZHST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.49 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.22 100 +242.26 24.867725 +254.07 24.514991 +283.22 16.578483 +284.21 9.347443 +327.08 65.784832 +438.17 34.215168 +464.48 18.342152 +570.71 12.345679 +658.06 9.347443 +724.09 20.987654 +728.61 30.511464 +733.45 16.578483 + +# SampleName = Phosphatidylcholine lyso 18:2 +# InChI = InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h14-15,17-18,25,28H,5-13,16,19-24H2,1-4H3/b15-14-,18-17- +# InChIKey = HQNGWMLDFPEZSR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 578.35 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +338.09 1.017046 +401.7 1.131643 +442.49 0.974072 +503.02 1.418135 +504.05 100 +519.01 2.062742 +528.16 6.646612 + +# SampleName = Phosphatidylcholine 19:0-22:6 +# InChI = InChI=1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,47H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,32-30-,38-36- +# InChIKey = MCBZZOAHAMROOU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 906.62 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +508.42 1.519495 +770.21 6.594037 +818.76 3.727064 +824.17 2.264908 +832.2 100 +888.72 2.436927 + +# SampleName = Phosphatidylethanolamine 16:0-16:0 +# InChI = InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42) +# InChIKey = SLKDGVPOSSLUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 690.51 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.08 100 +256.3 7.85764 +282.96 0.556909 +433.91 3.515489 +452 8.62339 +453.02 2.227637 +560.4 1.348764 +582.15 0.878872 +606.29 0.365472 +625.64 1.879568 +647 1.983989 +662.12 0.313261 + +# SampleName = Phosphatidylcholine lyso 22:6 +# InChI = InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- +# InChIKey = FTLVGMFFHDRYDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 626.35 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +261.51 0.197548 +283.23 0.167156 +342.69 0.273529 +366.58 0.359639 +420.91 0.536926 +422.66 0.210212 +484.85 0.949752 +506.83 0.258332 +543.88 0.610374 +551.98 100 +552.59 0.471077 +564.07 0.384966 +565.77 0.552122 +566.95 0.420423 +582.94 0.630635 +584.76 0.136764 +590.73 0.769932 + +# SampleName = Phosphatidylethanolamine 16:0-18:1 +# InChI = InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- +# InChIKey = RECBGBLFDMTQRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 716.52 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +214.03 0.077994 +255.06 33.636477 +256.19 0.553101 +281.05 100 +282.22 0.546552 +390.79 0.101809 +417.19 0.0515 +433.51 0.093176 +434.14 0.895143 +452.08 11.101321 +452.95 0.052095 +460.15 0.859718 +478.08 3.490373 +673.26 0.05269 + +# SampleName = Phosphatidylethanolamine 16:0-20:4 +# InChI = InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = ARFPLDYYIYCLNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.071041999897716 +# MSLevel = MS2 +# IonizedPrecursorMass = 738.51 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +225.32 0.108858 +255 31.326825 +256.02 1.869758 +259.15 7.750898 +260.19 0.171366 +265.25 0.053371 +266.89 0.183511 +283.07 0.099833 +285.13 0.35599 +303.07 100 +304.12 4.107762 +390.98 0.10273 +433.53 0.153538 +434.25 0.605239 +435.2 0.198441 +452.11 24.382504 +453.16 1.225409 +482.1 0.473874 +500.1 2.465749 +500.81 0.11131 + +# SampleName = Phosphatidylethanolamine 16:0-22:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- +# InChIKey = WRJMLLZQXDAGES-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.54 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +231.26 0.121616 +233.13 0.917387 +255.19 31.84617 +256.18 1.514934 +257.12 0.058414 +281.16 1.129976 +282.09 0.203013 +287.17 3.808402 +288.04 1.21233 +303.06 0.173327 +305.16 2.684172 +306.08 0.228868 +313.15 0.674155 +314.14 0.06416 +331.1 100 +332.1 10.250223 +391.16 0.192479 +434.14 0.635851 +452.02 14.738525 +452.93 1.26021 +453.56 0.573606 +465.22 0.058414 +467.14 0.118743 +478.14 0.547751 +501.82 0.101506 +509.83 0.741188 +511.01 0.155132 +527.42 0.212589 +528.08 1.026554 + +# SampleName = Phosphatidylethanolamine 16:0-20:5 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28- +# InChIKey = QLFZCNOCZYRVAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253 4.32243 +255.01 61.507009 +256.85 12.266355 +257.47 8.586449 +301.11 100 +302.15 7.301402 +322.77 15.011682 +434.3 5.315421 +437.22 4.672897 +452.43 45.151869 +453.28 5.257009 +481.27 5.315421 +530.1 7.067757 +655.52 6.658879 +676.55 14.252336 +715.49 6.308411 + +# SampleName = Phosphatidylethanolamine 16:0-22:5 +# InChI = InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,41H,3-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = VFGMWCSZLGEBAJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.52 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.06 0.081864 +231.13 0.574438 +238.96 0.16026 +243.08 0.065214 +244.76 0.122103 +251.2 0.217842 +255.1 22.027737 +256.29 1.728169 +259.08 1.587335 +281.11 8.038657 +282.09 0.06452 +283.2 0.255999 +284.29 0.979596 +285.12 2.979027 +286.13 0.720822 +301.02 0.091577 +303.03 17.911628 +304.08 1.019835 +305.4 0.191479 +306.27 0.202579 +327.22 1.471476 +329.1 42.575672 +330.1 5.153287 +375.16 0.169972 +378.05 0.088802 +391.03 0.151935 +434.05 0.446091 +435.08 0.130428 +436.08 6.189079 +437.31 0.416953 +450.13 0.278894 +452.07 9.257602 +453.12 1.52559 +460.16 0.256693 +465.25 0.163035 +478.22 6.053795 +482.27 0.367002 +500.08 0.978209 +500.69 0.143609 +508.07 0.073539 +509.09 0.227555 +525.94 1.64908 +660.22 0.231024 +690.11 100 +690.85 0.668096 +705.03 1.249471 +713.15 0.073539 +713.91 0.220617 +726.24 0.089496 +734.06 0.065908 + +# SampleName = Phosphatidylethanolamine 17:0-20:4 +# InChI = InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29- +# InChIKey = LUNHOOJLWJQRDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.52 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.15 3.236337 +260.06 2.154449 +269.08 35.24529 +270 1.119194 +285.31 0.830069 +299.19 1.90263 +303.06 100 +304.11 17.655288 +328.31 3.385562 +332.08 2.219735 +392.05 0.671517 +420.18 0.830069 +437.97 1.249767 +446.66 1.072561 +448.32 1.660138 +464.54 2.863272 +466.08 25.946652 +467.12 3.413542 +500.06 3.087111 +694.44 0.568924 + +# SampleName = Phosphatidylethanolamine 16:0-22:6 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = MPWUZHVZZKSTPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +225.17 0.132165 +229.16 1.636727 +230.05 0.950528 +236.75 0.245298 +241.25 0.272788 +249 0.552977 +255.04 67.071972 +256.13 4.684972 +283.08 59.041119 +284.16 3.333985 +327.06 100 +328.04 5.923355 +434.07 2.367862 +435.09 0.61483 +452.1 49.151767 +453.07 3.388173 +506 3.763785 +506.95 0.72109 +524 1.596285 + +# SampleName = Phosphatidylcholine 20:1-22:6 +# InChI = InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- +# InChIKey = NDXZRODTPALTBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 918.62 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +438.5 4.311774 +505.11 2.25539 +801.6 6.202322 +830.14 4.278607 +843.61 9.651741 +844.25 100 +852.45 5.671642 +858.04 5.804312 +859.06 3.250415 +861.13 3.58209 +874.68 1.525705 + +# SampleName = Phosphatidylcholine 20:2-22:6 +# InChI = InChI=1S/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,30-33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-29,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,32-30-,33-31-,38-36-,39-37- +# InChIKey = IFGVQRXZWAJKEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.60 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +818.2 7.480695 +842.16 100 +886.21 4.72973 + +# SampleName = Phosphatidylcholine 20:0-22:6 +# InChI = InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-36,38,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,39-37- +# InChIKey = WAFWSBFKIPCFOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 920.64 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +838.6 2.912943 +846.22 100 +860.25 2.151605 + +# SampleName = Phosphatidylethanolamine 16:1-22:6 +# InChI = InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30- +# InChIKey = ZJBSZOUPRJVSRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.49 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253 61.984392 +254.2 4.292085 +276.83 4.738016 +283.07 84.057971 +284.19 5.908584 +297.22 3.67893 +326.85 100 +328.11 16.945373 +450.13 7.748049 +524.14 5.239688 +675.49 4.960981 +741.55 3.67893 + +# SampleName = Phosphatidylethanolamine 17:0-22:6 +# InChI = InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- +# InChIKey = WVGREBRFGJNLSB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.52 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +230.27 1.760138 +255.21 1.734254 +269.11 48.671268 +270.08 15.720449 +283.12 62.122519 +284.12 18.610871 +285.19 0.440035 +309.14 1.078516 +327.1 100 +328.15 30.92321 +329.23 2.933563 +330.48 1.371872 +331.23 5.694564 +332.15 2.95082 +403.19 1.130285 +437.07 0.64711 +442.2 1.975841 +446.14 4.728214 +447.31 5.737705 +448.3 3.045729 +460.24 2.99396 +461.32 2.985332 +464.28 24.56428 +465.3 45.496117 +466.16 25.979292 +467.08 3.011217 +506.95 1.716997 +685.98 1.570319 +695.22 1.078516 +704.73 0.500431 +716.38 0.543572 + +# SampleName = Phosphatidylethanolamine 17:0-18:1 +# InChI = InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38H,3-26,28,30-37,41H2,1-2H3,(H,44,45)/b29-27- +# InChIKey = OCGMRPHRWYLSEA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 730.54 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.06 1.120214 +269.13 23.633172 +269.96 4.347099 +281.12 100 +282.18 14.67146 +283.38 9.137268 +446.03 0.87778 +448.35 0.585186 +460.05 2.650059 +461.33 0.610266 +464.35 3.02625 +465.33 8.501923 +466.19 11.143621 +467.28 2.14847 +478.05 3.837151 +493.2 0.969738 +604.44 0.677144 +714.77 0.685504 +731.36 1.496405 + +# SampleName = Phosphatidylethanolamine 17:1-20:4 +# InChI = InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,28-31,40H,3-12,14,16-18,21-22,24,26-27,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,30-28-,31-29- +# InChIKey = BTWJFQUCIMQURY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.51 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +267.09 15.102975 +303.1 100 +304.23 9.992372 +464.21 21.052632 +500.21 16.399695 +642.5 5.18688 +693.21 10.526316 +733.28 8.237986 + +# SampleName = Phosphatidylcholine alkyl 16:0-18:2 +# InChI = InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h23,25,29,31,41H,6-22,24,26-28,30,32-40H2,1-5H3/b25-23-,31-29- +# InChIKey = CBJWWPFFZRSLMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.60 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.29 3.019121 +284.07 0.98401 +401.79 0.849827 +700.19 1.230012 +728.17 100 +728.85 0.246002 +741.96 0.782735 + +# SampleName = Phosphatidylethanolamine 18:0-16:0 +# InChI = InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44) +# InChIKey = JRTZGTYHEHCHTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 718.54 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +213.89 0.106524 +255.07 100 +256.16 8.205995 +274.79 0.128563 +283.09 32.897443 +284.08 3.199383 +419.14 0.304878 +419.99 0.46099 +434.26 1.673156 +451.84 0.82464 +452.66 0.589553 +461.96 2.227814 +462.6 0.148766 +471.98 0.264473 +480.04 16.472598 +481.22 1.746621 +635.42 0.95504 +636.65 0.24427 + +# SampleName = Phosphatidylethanolamine 18:0-20:3 +# InChI = InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- +# InChIKey = BDESLISUEJTDHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.87915000007888 +# MSLevel = MS2 +# IonizedPrecursorMass = 768.55 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.22 0.194636 +260.76 0.168245 +265.22 0.209481 +283.14 40.037278 +284.15 3.980141 +287.13 0.310098 +303.07 0.250718 +305.07 100 +306.09 13.198958 +329.21 0.171544 +333.3 0.227625 +420.9 0.191337 +462.21 0.445353 +463.14 1.009468 +480.09 18.152278 +481.02 1.289876 +484.18 0.801636 +501.94 1.222248 +502.97 0.585557 +630.83 0.130307 +700.16 0.324943 +701.56 0.447003 +751.52 0.115462 + +# SampleName = Phosphatidylethanolamine 18:0-22:3 +# InChI = InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h21-22,26,28,32,34,43H,3-20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-21-,28-26-,34-32- +# InChIKey = SUKSMPBISVBNOS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.820722000000387 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.59 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.14 14.823358 +284.25 1.566104 +333.06 100 +334.15 18.671847 +462.3 1.201894 +480.18 14.55627 +481.37 1.833192 +512.05 1.201894 +728.32 2.185262 +731.77 2.452349 +744.08 0.728421 +760.87 0.655578 +767.74 0.934806 + +# SampleName = Phosphatidylethanolamine 18:0-22:4 +# InChI = InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32- +# InChIKey = QDYAMUDPRJZWQB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 794.57 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.93 0.045905 +230.89 0.231458 +233.19 0.209472 +246.98 0.269873 +265.36 0.036724 +283.13 42.508782 +284.02 2.864232 +285.11 0.041315 +287.1 3.736911 +287.96 0.175406 +313.19 0.454218 +329.3 0.237257 +331.09 100 +332.19 13.568077 +351.81 0.068616 +375.73 0.128051 +462.18 0.976086 +463.27 0.205365 +480.04 16.677539 +481.02 2.469449 +481.68 0.026577 +510.15 1.034071 +528 2.08433 +528.97 0.695824 +706.16 0.038898 +720.12 0.041315 +730.83 0.268907 + +# SampleName = Phosphatidylethanolamine 18:0-20:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = VUDFSDNQOHMQTE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.54 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.1 7.960661 +260.17 0.736551 +283.13 52.480848 +284.08 3.40523 +285.01 0.517063 +301.02 0.088639 +303.07 100 +304.08 7.139691 +320.04 0.075977 +331.19 0.280691 +453.15 0.113965 +462.04 2.130511 +480.11 29.003018 +481.12 2.387987 +482.25 0.930714 +500.02 2.256083 +501.16 0.262752 +588.3 0.082308 +705.87 0.256421 +715.5 0.731275 +716.3 2.60431 +738.65 0.11291 + +# SampleName = Phosphatidylethanolamine 18:1-18:1 +# InChI = InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39H,3-26,31-38,42H2,1-2H3,(H,45,46)/b29-27-,30-28- +# InChIKey = BQGWAMJRMWMSMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 742.54 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +213.47 0.032184 +253.25 0.039655 +281.12 100 +282.08 2.896096 +309.19 0.212354 +417.13 0.083333 +417.91 0.048706 +460.13 1.273983 +478.01 11.097605 +479.06 0.694534 +505.98 0.064942 + +# SampleName = Phosphatidylethanolamine 18:0-22:6 +# InChI = InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = XYYHNDVKALDFHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.54 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.02 1.009923 +248.8 0.471625 +249.43 0.195906 +250.23 0.149147 +281.41 0.105934 +283.11 100 +284.19 7.838577 +309.19 0.169543 +327.03 67.630368 +328.14 6.286808 +419.06 0.338603 +420.15 0.114077 +462.13 2.199145 +462.93 0.729286 +480.09 35.106269 +481.23 4.236325 +505.91 1.011778 +523.13 0.204452 +524.02 2.339504 +524.77 0.232749 + +# SampleName = Phosphatidylethanolamine 18:1-18:2 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,29-27-,30-28- +# InChIKey = SDQYMWWODQDLBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +214.15 0.070154 +253.15 0.354336 +255.13 3.923853 +256.21 1.901285 +257 0.07491 +259.26 0.313908 +260.08 0.192626 +260.87 0.179546 +279.14 100 +280.15 3.980928 +281.09 86.525725 +282.07 3.743118 +285.25 0.091557 +301.41 0.221163 +303.18 7.700265 +304.19 6.300757 +305.18 1.340055 +307.12 0.187869 +387.17 0.076099 +401.28 0.137929 +404.12 0.158143 +436.05 0.404276 +452.25 0.593334 +453.08 1.420911 +454.27 0.431624 +458.01 1.772868 +458.62 0.569553 +460.19 1.342434 +461.19 0.237809 +462.25 0.200949 +476.04 7.231781 +477.44 2.174766 +478.18 10.117597 +479.18 0.096313 +501 0.083233 +641.95 0.151009 +680.09 0.083233 +688.12 2.48154 +689.56 0.428057 +690.29 3.476772 +731.65 0.267535 + +# SampleName = Phosphatidylethanolamine 18:1-20:1 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- +# InChIKey = UVYKYAJJWJKGHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.49 0.04563 +281.08 47.66848 +282.1 5.138645 +283.16 0.887153 +284.5 0.639698 +288.3 0.050895 +305.15 1.873464 +306.14 1.729554 +306.99 0.067568 +309.13 100 +310.16 10.257108 +417.26 0.11934 +419.11 0.041243 +445.04 0.035978 +460.12 0.864338 +463.16 0.103545 +478.09 10.218498 +479.15 1.037206 +480.17 0.325553 +481.02 0.501053 +482 0.241313 +483.73 0.250088 +488.06 0.530011 +504.27 0.08073 +506.11 4.724465 +507.16 0.451913 +530.68 0.060548 +590.65 0.09828 +682.91 0.146543 +727.11 0.051773 +770.64 0.097403 +771.72 0.251843 + +# SampleName = Phosphatidylcholine alkyl 16:0-20:4 +# InChI = InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- +# InChIKey = MHOAZZSMGQCHNX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 826.60 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +301.27 0.626679 +303.22 1.313041 +305.37 0.517259 +728.58 0.755993 +743.83 1.24341 +752.19 100 +753.07 2.461952 +763.05 0.298418 +765.31 0.949965 +767.22 1.7358 + +# SampleName = Phosphatidylcholine alkyl 18:0-16:0 +# InChI = InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 +# InChIKey = GTFLTTXDLGEBAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.63 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +329.19 3.806452 +332.29 1.462366 +359.06 11.096774 +464.05 3.913978 +493.9 3.053763 +702.84 2.236559 +719.23 9.483871 +725.29 1.591398 +730.95 2.215054 +732.14 100 +732.84 0.408602 +742.92 1.225806 + +# SampleName = Phosphatidylethanolamine 18:1-20:5 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = MQYQFMSHGWBKBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.19 5.673009 +259.19 5.461593 +264.91 2.043693 +279.35 21.458774 +281.12 62.05074 +282.11 13.284003 +301.02 100 +302.92 34.460888 +478.02 40.521494 +479.08 8.386187 +480.32 2.114165 +497.66 8.562368 +500.41 9.44327 +656.74 2.255109 +684.88 3.453136 +688.12 8.033827 +690.45 6.448203 + +# SampleName = Phosphatidylethanolamine 18:1-22:6 +# InChI = InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VPTWUJPVIKSANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.52 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.89 2.769929 +229.51 0.0832 +230.8 0.255879 +241.06 0.153056 +249.1 1.795862 +253.15 0.586324 +255.23 0.153056 +281.11 82.770557 +282.29 7.881228 +283.13 47.734765 +284.26 5.080688 +303 0.280996 +309.15 0.736241 +327.07 100 +327.93 8.406329 +328.56 0.195441 +460.04 2.51248 +460.68 0.162475 +478.08 52.458322 +479.15 5.832627 +504.91 0.380679 +505.93 2.309975 +523.94 4.90487 +713.95 1.062761 + +# SampleName = Phosphatidylethanolamine 18:2-22:6 +# InChI = InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = UWCJYOTVTHYMRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.51 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.06 4.478093 +279.03 100 +279.93 12.822165 +283.13 76.449742 +284.16 12.435567 +303.13 6.636598 +304.16 4.639175 +327.03 87.983247 +328.06 7.860825 +434.73 1.93299 +459.01 2.673969 +476.04 44.587629 +477.11 4.059278 +500.29 4.800258 +501.04 1.578608 +524.2 9.826031 +525.29 5.798969 +660.85 7.087629 +666.12 2.319588 +688.33 1.93299 +700.39 11.404639 +702.84 4.510309 +725.44 3.801546 + +# SampleName = Phosphatidylcholine lyso 18:3 +# InChI = InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h11-12,14-15,17-18,25,28H,5-10,13,16,19-24H2,1-4H3/b12-11-,15-14-,18-17- +# InChIKey = JPMIFOSJPGRLCB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 576.33 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +420.39 1.40805 +450.7 1.905846 +454.95 1.080927 +492.58 2.417864 +494.13 1.920068 +502.06 100 +516.15 1.009814 +520.93 0.768027 +533.06 0.839141 +534.62 1.009814 +555.98 0.768027 +576.13 1.336936 +577.03 2.716541 + +# SampleName = Phosphatidylethanolamine 19:1-22:6 +# InChI = InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,32-35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-31,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,34-32-,35-33- +# InChIKey = ALIRENPDFGUYQE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.54 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.16 1.726496 +281.47 3.162393 +283.14 26.239316 +284.23 7.350427 +295.14 100 +296.22 15.247863 +297.27 1.487179 +309.24 6.769231 +310.98 1.91453 +327.16 90.08547 +328.06 11.076923 +418.82 1.538462 +474.43 3.025641 +492.08 55.470085 +493.04 12.820513 +493.7 0.974359 +505.64 3.641026 +506.92 2.034188 +515.19 1.008547 +519.41 1.880342 +524.15 1.589744 +525.17 2.358974 +544.04 1.299145 +589.17 1.521368 +659.96 1.196581 +689.44 0.905983 +701.01 3.726496 +714.91 1.675214 +715.87 3.316239 +721.22 3.247863 +742.15 65.692308 +766.41 1.589744 + +# SampleName = Phosphatidylethanolamine 18:1-20:4 +# InChI = InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = QBVUKWXEFSHJOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790220000535555 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.52 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.46 0.197397 +259.19 7.641979 +260.19 0.066462 +281.07 48.670753 +282.1 2.869025 +283.01 0.417877 +285.03 0.458471 +301.25 0.17511 +303.02 100 +304.15 5.050344 +322.66 0.07283 +327.27 0.092331 +328.84 0.181478 +417.1 0.230429 +438.74 0.229633 +459.95 3.159549 +460.59 0.017511 +461.22 0.079198 +478.06 24.796036 +479.16 3.146416 +481.8 0.452103 +482.93 0.11223 +500.06 1.768217 + +# SampleName = Phosphatidylethanolamine 19:0-22:6 +# InChI = InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = PITVJCPCBXGCHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.55 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.05 6.026705 +283.21 41.537351 +284.09 10.75424 +297.21 80.007218 +298.17 7.79502 +327.24 72.320462 +327.98 19.704078 +329.21 6.604114 +331.22 1.443522 +357.22 22.663298 +464.3 6.964995 +476.5 10.357272 +494.33 73.258751 +512.85 1.876579 +524.98 7.073259 +680.7 3.71707 +717.34 3.71707 +729.27 22.952003 +730.22 100 +803.92 4.511007 + +# SampleName = Phosphatidylethanolamine 20:3-22:6 +# InChI = InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = LMXHYIDPXWFEQI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.52 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +230.05 5.847688 +249.27 3.490481 +275.08 2.719855 +283.21 46.192203 +284.34 7.706256 +303.75 7.706256 +305.14 100 +306.22 15.36718 +327.16 85.856754 +328.17 16.455122 +441.05 3.671804 +473.86 5.847688 +502.06 49.365367 +502.99 7.479601 +524.14 6.708976 +554.78 8.884859 +613.85 2.221215 +635.61 14.143246 +728.62 1.949229 +730.14 6.074343 +737.4 6.572983 +738.3 11.151405 +739.06 8.340888 +753.69 5.802357 +769.68 3.762466 +793.32 5.847688 + +# SampleName = Phosphatidylethanolamine 20:4-22:6 +# InChI = InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = QYRBWBWQALDZGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.51 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.26 6.886127 +283.07 20.188109 +303.09 100 +304.21 9.506214 +327.08 45.381256 +328.21 11.555257 +376.22 2.216997 +419.1 3.795768 +500.03 28.686597 +506.16 4.400403 +524.08 21.162244 +525.13 2.250588 +634.64 7.188445 +708.64 4.702721 +723.07 19.549882 +724.18 5.340947 +757.75 6.684582 +760.07 17.332885 +760.77 2.015452 +809.96 2.216997 + +# SampleName = Phosphatidylethanolamine 22:0-18:1 +# InChI = InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- +# InChIKey = FCSKFRCOAHKOKI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.5205939999750626 +# MSLevel = MS2 +# IonizedPrecursorMass = 800.62 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.11 100 +282.32 12.142917 +283.45 0.574665 +309.17 1.715666 +311.29 0.416424 +337.11 4.347464 +339.25 41.076039 +340.22 7.695511 +444.11 1.998834 +460.04 2.18206 +471.28 0.533022 +478.03 0.774548 +536.12 18.056134 +536.84 3.356375 +537.55 0.616307 +620.68 0.682935 +713.1 3.273091 +714.19 0.674606 +717.17 1.74898 +718.45 1.007745 +743.23 1.265928 +744.03 0.824519 + +# SampleName = Phosphatidylcholine lyso 20:0 +# InChI = InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 +# InChIKey = WQBSSUPHAAAVSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.41 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +454.75 1.465003 +511.94 0.727075 +536.11 100 +550.66 0.846446 +566.73 1.302225 +578.15 1.801411 + +# SampleName = Phosphatidylethanolamine 22:5-22:6 +# InChI = InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = IWZCRDQSSLJDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790220000535555 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.52 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.2 32.856504 +284.08 10.058114 +285.08 4.962003 +286.24 9.566384 +327.22 50.469379 +328.01 11.130979 +329.12 42.244077 +330.09 18.819848 +508.26 2.682164 +524.04 6.660706 +525.33 9.745194 +526.13 38.176129 +527.09 19.088064 +760.2 4.246759 +761.53 26.508717 +762.23 100 +776.57 16.495306 +793.18 3.710326 +836.63 3.755029 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = NDDBMPXGHSKRHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.77 0.115601 +279.21 0.289001 +281.1 40.994165 +282.02 5.270836 +300.27 0.487174 +307.14 100 +308.23 14.072994 +309.18 2.28724 +374.95 0.132115 +401.07 0.19542 +418.28 4.736871 +419.22 0.726632 +435.35 1.095453 +436.04 12.996807 +437.17 3.688209 +444.21 1.304635 +453.12 0.412859 +462.09 6.916768 +463.18 0.58626 +465.04 0.302763 +469.07 0.085324 +520.41 0.192668 +644.13 0.115601 +711.79 0.178906 + +# SampleName = Phosphatidylcholine lyso 22:6 +# InChI = InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- +# InChIKey = FTLVGMFFHDRYDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 626.35 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +255.03 0.062245 +283.17 0.101815 +296.79 0.027566 +327.02 0.132049 +481.13 0.051575 +484.7 0.021341 +551.96 100 +552.61 0.598443 +566.73 1.049276 +567.35 0.050685 +582.1 0.049352 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:5 +# InChI = InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,33,36,40H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = RPMVRPOBBVLOLS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.635726000107752 +# MSLevel = MS2 +# IonizedPrecursorMass = 720.50 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.96 6.130596 +281.25 1.140576 +283.26 3.136584 +301.07 100 +302.1 10.208155 +302.99 9.580838 +304.13 1.938979 +417.42 4.220131 +418.03 8.069575 +427.98 5.560308 +434.23 5.189621 +436.2 42.372398 +436.95 3.079555 +464.56 2.110066 +479.9 1.311662 +575.92 1.938979 +631.38 4.476761 +638.05 7.755917 +700.53 2.281152 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:3 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ +# InChIKey = QUEBLWWLERMNAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +256.18 0.228824 +279.13 0.228824 +281.26 1.189886 +282.19 0.186873 +303.11 1.960261 +305.05 100 +306.19 11.753938 +354.84 0.297471 +418.19 1.685672 +418.94 0.983944 +421.25 0.453835 +426.39 0.537737 +436.11 18.115251 +437.18 2.753518 +459.98 0.991572 +487.97 0.186873 +651.85 0.697914 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:0 +# InChI = InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b36-33+ +# InChIKey = LGFRBARRRZCSBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 730.58 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +238.98 0.926676 +281.22 0.151294 +283.23 2.304533 +311.1 100 +312.21 13.786675 +374.49 0.318798 +375.14 0.259361 +380.89 0.351218 +418.08 2.204571 +419.01 0.483601 +436.18 17.474469 +437.34 1.372454 +438.33 0.67542 +445.96 0.378235 +450.46 0.105366 +461.14 0.57816 +464.22 0.818609 +467.4 0.181013 +492.52 0.262063 +632.6 0.486302 +648.22 1.210353 +684.37 0.229643 +694.32 0.832118 +730.83 0.426866 + +# SampleName = Phosphatidylethanolamine 24:4-22:6 +# InChI = InChI=1S/C51H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,25-28,31-34,37-40,49H,3-5,7,9-11,13,15-17,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,23-21-,27-26-,28-25-,33-31-,34-32-,39-37-,40-38- +# InChIKey = OYZJPILFCCHSQR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 866.57 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.24 8.683975 +283.03 29.597135 +283.64 2.399284 +327.08 68.021486 +328.25 0.752014 +359.22 100 +400.88 0.84154 +495.16 5.478962 +524.09 3.384064 +556.14 64.637422 +790.82 1.253357 +792.18 35.595345 +806.36 2.291853 +807.03 2.166517 + +# SampleName = Phosphatidylcholine lyso 22:0 +# InChI = InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3 +# InChIKey = NTLXEWYXJAAKIX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 638.44 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +469.31 3.079144 +556.29 3.704595 +564.21 100 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = RKVZUTPSIGLURV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.16 0.527733 +234.93 0.059478 +239.16 0.191411 +240.13 0.040733 +245.11 0.031361 +253.14 0.115712 +283.03 0.040733 +287.22 4.154095 +303.38 0.04542 +305.24 1.697109 +306.24 0.237552 +313.1 0.314693 +314.48 0.06885 +315.2 0.04542 +329.11 0.667597 +331.15 100 +332.05 9.522265 +332.68 0.073537 +375.15 0.570269 +418.16 3.454416 +419.31 0.246564 +436.09 24.202903 +436.98 1.953766 +437.68 0.027036 +443.87 0.073537 +445.79 0.27396 +462.19 0.346415 +463.14 0.178074 +510.24 0.09913 +645.65 0.099851 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-22:6 +# InChI = InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35+ +# InChIKey = WVGALBKSWOUIEZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.014337999957206 +# MSLevel = MS2 +# IonizedPrecursorMass = 746.51 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +215.26 0.254184 +226.83 0.128758 +229.07 2.780146 +239.13 0.75138 +249.08 0.926193 +255.12 6.593292 +266.97 0.187551 +281.12 13.117209 +283.11 53.577287 +283.99 5.407625 +285.09 0.347469 +291.24 0.455453 +292.31 0.139536 +309 0.354916 +325.23 0.19539 +327.02 100 +328.12 5.958519 +375.08 0.917178 +391.13 0.893268 +417.1 0.741189 +418.22 10.295319 +419.34 1.154115 +436.12 76.579045 +437.07 5.59302 +465.04 0.674753 +483.27 1.356169 +491.06 0.135813 +491.77 0.087798 +509.07 0.252224 + +# SampleName = Phosphatidylethanolamine alkenyl 17:0-22:4 +# InChI = InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,21-22,25,27,31,33,36,39,43H,3-16,18,20,23-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b19-17-,22-21-,27-25-,33-31-,39-36+ +# InChIKey = HYJDBLFZSYMOCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03546999994341604 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.56 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +252.96 1.397059 +281.38 0.251225 +287.23 1.488971 +288.06 1.29902 +311.23 0.814951 +331.14 100 +332.23 17.52451 +432.15 4.105392 +433.24 0.496324 +450.16 21.709559 +451.1 2.120098 +677.03 0.533088 +732.92 0.367647 + +# SampleName = Phosphatidylethanolamine alkenyl 17:0-20:4 +# InChI = InChI=1S/C42H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,34,37,41H,3-12,14,16-18,21-22,24,26-28,30,32-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b15-13-,20-19-,25-23-,31-29-,37-34+ +# InChIKey = QTIWXGKYYKPQFH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.53 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.3 1.121189 +259.03 12.950365 +285.16 1.360544 +303.14 100 +304.08 18.682288 +389.06 3.426556 +426 2.695893 +432.09 10.015117 +450.08 41.685563 +451.19 6.059461 +508.28 0.617284 +560.22 1.473923 +652.99 1.158982 +692.55 2.670698 +704.37 2.343159 +716.71 3.338372 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-16:0 +# InChI = InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+ +# InChIKey = HEASGCOZOMIKFU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 702.54 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +235.3 0.159213 +255.08 100 +256.03 3.782127 +267.13 0.173293 +274.45 0.106142 +281.11 0.178709 +283.12 1.563972 +284.22 0.24586 +314.18 0.088813 +392.26 0.058486 +403.39 0.119139 +404.52 0.150549 +418.25 0.098561 +418.88 0.132136 +419.49 0.08448 +420.26 0.428901 +436.33 0.100727 +437.33 0.177626 +446.24 5.380758 +464.12 23.138992 +465.25 1.88998 +620.71 0.107225 +642.15 0.109391 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:0 +# InChI = InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+ +# InChIKey = ALJUYAAJNSNTHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.085278000071412 +# MSLevel = MS2 +# IonizedPrecursorMass = 758.61 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.37 0.223326 +268.18 0.158679 +311.18 100 +312.23 18.16579 +339.28 4.26376 +340.36 0.258588 +403.08 0.226264 +404.24 0.246834 +421.51 0.126355 +436.21 0.649408 +446.25 1.372278 +447.42 0.631777 +464.16 20.202169 +465.23 3.329317 +502.14 0.373189 +594.76 0.208633 +675.29 0.6259 +697.62 0.329112 +740.65 0.240957 + +# SampleName = Phosphatidylethanolamine 16:0-20:3 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- +# InChIKey = FOZMADPVSAYPHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.16 29.294417 +256.26 1.580396 +261.2 0.628047 +269.05 0.059379 +279.01 3.414294 +281.15 1.143046 +287.02 0.052528 +303.23 0.415653 +305.05 100 +306.09 9.9654 +312.04 0.039967 +390.79 0.092494 +434.11 0.598358 +435.28 0.2398 +452.09 13.061103 +453.03 0.76736 +478.45 0.110765 +483.98 0.712548 +502.19 1.700296 +502.9 0.09021 +741.06 0.089069 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:2 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h24,26,30,32,35,38,42H,3-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30-,38-35+ +# InChIKey = PWKATOOFMDDUBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +267.27 0.433575 +269.2 0.175828 +281.13 0.317689 +289.1 0.763252 +307.14 100 +308.18 13.628644 +309.24 2.525525 +310.11 0.359648 +335.28 0.843174 +336.4 0.363644 +402.96 0.495514 +444.07 0.221783 +446.26 4.335751 +447.23 0.463546 +462.22 0.195808 +464.16 22.513936 +465.26 1.860177 +736.26 0.163839 + +# SampleName = Phosphatidylethanolamine 16:0-22:4 +# InChI = InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- +# InChIKey = WRJMLLZQXDAGES-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 766.54 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.05 48.984646 +256.37 1.015354 +269.44 1.436355 +281.39 8.197127 +283.27 7.553244 +287.24 2.550768 +303.1 3.615651 +304.07 1.312531 +305.12 17.161961 +307.19 6.06736 +331.17 100 +332.2 14.660723 +434.11 1.584943 +435.38 3.962358 +452.18 13.694898 +480.11 3.417533 +481.26 3.566122 +527.79 2.426944 +532.61 2.278356 +685.48 3.516592 +749.34 1.163943 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:3 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,24,26,30,32,35,38,42H,3-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b21-19-,26-24-,32-30-,38-35+ +# InChIKey = IAZMKBZMIIUNID-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.06 0.080823 +261.13 0.685841 +262.02 0.122389 +266.82 0.088905 +284.27 0.139708 +287.24 0.308282 +288.3 0.192821 +289.25 0.173192 +303.25 0.807075 +305.08 100 +306.24 12.959392 +307.28 0.167419 +403.11 0.247087 +437.37 0.061195 +446.2 3.101294 +447.21 0.4503 +464.09 25.504278 +465.27 2.578254 +466.49 0.251706 +484.04 0.271334 +578.45 0.139708 + +# SampleName = Phosphatidylethanolamine 18:0-18:0 +# InChI = InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46) +# InChIKey = LVNGJLRDBYCPGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.47078600005625 +# MSLevel = MS2 +# IonizedPrecursorMass = 746.59 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +282.97 100 +302.8 9.807516 +381.4 13.382218 +462.78 5.407883 +480.25 5.866178 +490.91 6.691109 +509.25 16.223648 +582.91 22.63978 +658.96 6.874427 +663.3 11.640697 +664.3 3.208066 +682.88 18.240147 +686.53 20.623281 +700.87 4.307974 +702.46 9.990834 + +# SampleName = Phosphatidylethanolamine 18:0-20:3 +# InChI = InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30- +# InChIKey = BDESLISUEJTDHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.87915000007888 +# MSLevel = MS2 +# IonizedPrecursorMass = 768.55 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +260.56 0.057691 +261.16 0.346548 +279.24 0.068584 +283.12 37.778217 +284.23 2.492002 +303.3 0.128695 +305.09 100 +306.2 6.710695 +368.7 0.057691 +405.96 0.062935 +434.39 0.057691 +440.98 0.06818 +462.15 1.366829 +463.2 0.062532 +480.03 16.828779 +481.1 1.674648 +482.45 0.068584 +484.05 0.526479 +501.99 2.208792 +503.02 0.402222 +643.82 0.048412 +739.26 0.214223 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = RZZGAMUARHRLJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +216.89 0.103222 +259.07 7.040003 +259.84 0.496353 +260.44 0.2518 +267.38 0.206443 +282.96 0.254021 +284.49 0.792575 +285.28 0.348943 +286.23 0.149631 +287.29 0.060671 +301.17 0.415693 +303.04 100 +304.05 7.335991 +304.66 0.249112 +331.2 0.088142 +404.04 0.130693 +436.27 0.071425 +439.15 0.213574 +445.53 0.140746 +446.16 5.443398 +447.21 0.362971 +464.21 38.947559 +465.36 3.38738 +482.15 0.291312 +595.9 0.137707 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = QBAQUPWJTLVJBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999868844 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.02 0.121781 +279.04 100 +280.12 11.515728 +281.07 5.967268 +282.03 0.430689 +283.26 0.356432 +307.17 6.908842 +308.21 1.375234 +309.27 0.240592 +362.84 0.436629 +371.01 0.264354 +403.39 0.490094 +419.13 0.255443 +435.96 0.748507 +444.1 0.291086 +445.49 0.608905 +446.19 3.133632 +458.05 0.591083 +462.22 1.841566 +464.19 18.178038 +465.07 2.088098 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:3 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h22-23,26,28,32,34,37,40,44H,3-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b23-22-,28-26-,34-32-,40-37+ +# InChIKey = VBVLUHGCJVMQFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +331.13 2.375247 +333.15 100 +334.16 11.368762 +335.33 2.213138 +337.37 1.057231 +446.04 2.121511 +464.2 13.003947 +465.35 0.888074 +466.14 1.592895 +476.2 1.036087 +492.32 0.444037 +492.98 0.486326 +660.3 1.205244 +715.45 0.599098 +752.81 0.655484 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:1 +# InChI = InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h32,34,37,40,44H,3-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b34-32-,40-37+ +# InChIKey = MIKCEBQQTIVKSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5647859998798594 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.62 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.07 0.872646 +267.6 0.590404 +311.29 0.288002 +337.16 100 +338.28 20.105409 +339.41 0.887046 +351.06 1.005126 +365.11 32.069005 +366.28 5.713957 +368.74 0.293762 +403.05 0.627844 +404.36 0.630724 +417.29 0.740165 +419.01 0.535683 +436.06 3.942745 +437.39 0.794885 +446.24 3.0701 +447.57 0.239042 +462.69 0.789125 +464.21 13.890329 +465.24 2.819538 +503.31 0.152641 +619.57 0.527043 +629.21 0.745925 +631.94 0.383042 +697.96 0.345602 +702.27 2.327055 +751.69 0.218881 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-20:4 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- +# InChIKey = MAYZJBKZHVGHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.19 7.977545 +260.07 1.292658 +268.17 0.273305 +279.09 8.775299 +281.05 4.047865 +282.18 1.617669 +283.2 0.443197 +303.07 100 +304.14 10.799232 +377.12 0.613089 +378.13 1.218792 +419.33 0.487517 +420.2 2.415423 +421.32 1.477323 +438.17 59.890678 +439.11 10.282169 +439.72 0.41365 +443.95 0.443197 +462.24 2.459743 +467.76 1.632442 +486.82 1.477323 +637.92 0.273305 +703.52 0.52445 + +# SampleName = Phosphatidylethanolamine alkyl 18:1-22:1 +# InChI = InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h31-34,44H,3-30,35-43,46H2,1-2H3,(H,48,49)/b33-31-,34-32- +# InChIKey = QJORDLMKMATKBL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5647859999935463 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.62 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.28 1.204668 +282.36 0.518083 +309.24 4.951964 +310.28 2.434485 +333.4 0.254011 +335.01 0.945626 +337.1 100 +338.3 19.692168 +339.21 2.545144 +340.26 3.040592 +363.31 0.508023 +364.17 0.890297 +367.22 0.153413 +403.21 0.575927 +418.04 0.211257 +446.17 2.44706 +448.44 0.138323 +460.19 0.309341 +462.33 0.404909 +463.2 0.505508 +464.21 16.470499 +465.12 3.923344 +492.45 2.147779 +493.56 0.445149 +501.37 0.6891 +527.94 0.223832 +572.53 0.409939 +584.54 0.294251 +603.29 0.502993 +620.27 1.355566 +621.36 12.889191 +622.23 0.759519 +623.47 0.266586 +677.88 0.465268 +696.8 0.621196 +701.24 0.648861 +702.33 1.886223 +751.77 0.409939 +765.16 0.618681 +783.52 0.168503 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:6 +# InChI = InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = FIJFPUAJUDAZEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.54 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.12 2.148897 +249.06 1.757775 +281.23 0.936282 +281.87 0.168713 +283.11 51.792644 +284.05 5.375372 +292.13 0.105801 +309.02 0.181796 +327.05 98.92777 +328.23 10.73675 +403.29 0.271442 +404.25 0.132422 +405.08 0.235265 +446.12 14.302356 +447.13 1.512385 +464.15 100 +465.25 11.117292 +492.96 0.259269 +506.19 0.169282 +687.2 0.413079 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = GZMXKUALKXYCMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.58 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +232.94 0.315779 +245.18 0.082915 +246.95 0.040488 +259.31 0.058186 +267.28 0.395178 +268.23 0.036972 +275.26 0.11722 +287.08 3.538301 +287.69 0.053701 +288.3 0.184376 +293.34 0.149101 +295.21 0.05164 +311.21 0.043882 +313.32 0.186679 +328.92 0.088733 +329.52 0.228137 +331.15 100 +332.24 9.440762 +367.38 0.044003 +403 0.474214 +446.16 4.084277 +447.26 0.594586 +448.45 0.040488 +464.13 27.84092 +465.07 3.235007 +509.92 0.093582 + +# SampleName = Phosphatidylethanolamine 18:0-20:5 +# InChI = InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,30,32,41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,32-30- +# InChIKey = XYILASVYBPMWKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -313.579021999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.21 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.18 0.203161 +257.11 25.17784 +265.06 0.37629 +281.05 0.10953 +283.05 71.691713 +283.76 0.075376 +284.36 0.405733 +299.22 0.154285 +301.1 100 +328.26 0.103642 +418.96 0.493475 +462.07 2.915509 +480.12 42.213337 +498.07 2.984407 +690.46 0.134852 + +# SampleName = Phosphatidylethanolamine 18:1-20:5 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = MQYQFMSHGWBKBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.15 19.606989 +258 2.763661 +279.05 1.398771 +281.07 79.120081 +282.01 6.911573 +282.99 0.784086 +301.06 100 +302.15 12.961619 +303.16 1.785974 +433.82 0.571124 +450.09 0.619525 +460.02 0.832486 +475.79 0.730846 +478.05 49.266734 +479.16 3.504187 +479.95 0.203282 +481.16 0.290402 +497.97 2.057016 +498.93 1.089008 +505.03 0.861527 +526.2 0.314602 +686.56 0.595325 +705.52 0.290402 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-24:5 +# InChI = InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,28,30,34,36,39,42,46H,3-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ +# InChIKey = OXSYLAKUJGJRGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.59 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.47 0.90688 +256.07 1.255175 +259.3 0.683446 +273.01 1.642899 +279.3 0.315437 +282.84 2.54978 +284.22 6.216731 +285.2 0.690018 +310.44 1.426037 +313.25 10.179405 +314.2 1.327463 +327.08 10.172833 +328.19 5.783006 +357.07 100 +358.12 15.883551 +404.24 0.519156 +432.98 0.847736 +446.24 8.201354 +447.32 1.025169 +464.13 29.697049 +465.12 5.927581 +475.1 0.736019 +492.29 7.051324 +493.27 7.287902 +494.23 4.192679 +517.93 0.427154 +519.35 0.795163 +649.22 1.616613 +702.6 1.846619 +703.43 1.511467 +713.88 0.808306 +728.15 0.775449 +730.16 0.834593 +771.92 0.683446 + +# SampleName = Phosphatidylethanolamine 18:1-22:4 +# InChI = InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,31-34,43H,3-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = XBPHCFQOKKXKHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 792.55 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.74 4.018637 +279.03 2.135508 +281.04 33.993399 +281.9 1.417201 +283.26 5.940594 +284.13 1.844302 +286.95 3.009124 +304.92 4.271015 +326.84 2.640264 +328.04 2.950883 +329.34 1.805475 +331.18 100 +332.12 10.716366 +419.25 0.951272 +460.05 1.591924 +467.04 0.931858 +478.16 23.859445 +479.15 2.795574 +481.4 5.435838 +686.91 4.523394 +689.01 0.931858 +718.1 3.610949 +742.18 7.610173 +742.79 1.475442 +760.32 1.261891 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-20:1 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,35,38,42H,3-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-,38-35+ +# InChIKey = REJQSLUNBGQJLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +265.15 0.092515 +281.02 1.449355 +282.27 0.12962 +305.07 0.028763 +309.06 100 +310.24 8.537372 +401.15 0.166352 +402.15 0.117542 +413.87 0.044203 +444.12 3.658127 +445.09 0.40953 +450.75 0.039845 +462.11 16.19243 +463.18 1.446117 +466.28 0.11169 +472.23 0.179302 +488.25 0.170586 +490.17 0.25924 +491.13 0.102227 +592.26 0.016311 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-24:6 +# InChI = InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,21-22,24-25,28,30,34,36,39,42,46H,3-8,10,12-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b11-9-,17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ +# InChIKey = JKMKRFYKYHILMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.6145939998941685 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.57 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.22 0.904365 +276.86 0.626647 +292.97 0.904365 +311.1 7.66218 +312.45 1.288898 +337.13 0.619526 +355.04 100 +356.15 17.781101 +403.17 1.44556 +446.34 5.248166 +447.39 2.086449 +455.23 0.640889 +464.13 54.1907 +465.21 7.412946 +565.56 0.64801 +703.03 0.548316 +716.45 0.79755 +717.31 0.804671 +721.25 1.424197 +726.36 0.469985 +728.24 1.367229 +738.85 0.391654 +741.7 3.289895 +742.37 1.160721 +743.21 0.348928 +776.11 0.384533 +785.15 0.583921 +801.83 0.883002 + +# SampleName = Phosphatidylethanolamine alkenyl 20:1-22:6 +# InChI = InChI=1S/C47H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,33-36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,35-33-,36-34-,42-39+ +# InChIKey = GKRHXMAWUOFXDX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 800.56 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +249.35 1.011582 +281.4 2.360358 +283.08 55.695646 +284.15 3.591849 +306.32 1.21683 +308.69 0.71837 +311.29 2.565606 +327.13 73.112447 +328.04 27.415335 +338.62 2.287055 +387.1 3.841079 +431.27 1.671309 +472.39 5.8056 +473.24 0.73303 +490.13 100 +491.18 18.135171 +713.01 2.990764 +713.92 2.228412 +716.14 3.635831 +717.33 10.027855 +718.23 28.866735 +719.36 1.876558 +742.16 7.403607 +768.73 0.9676 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-24:4 +# InChI = InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,33-36,39,42,46H,3-20,23,26-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,35-33-,36-34-,42-39+ +# InChIKey = CGXFPCHJSFOKMF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.59 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +265.05 0.338399 +315.22 4.114225 +341.19 1.175493 +359.17 100 +360.18 23.213014 +362.16 0.795536 +444.16 4.678224 +445.07 1.614818 +462.1 21.331038 +463.15 4.773213 +466.45 0.474947 +717.39 1.098314 +721.61 0.403705 +730.21 16.118499 + +# SampleName = Phosphatidylethanolamine 18:3-18:2 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,27-30,39H,3-14,16,18-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b17-15-,23-21-,24-22-,29-27-,30-28- +# InChIKey = HIQJFUWUAGQURV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +277.19 40.67718 +279.12 100 +280.11 17.006803 +315.33 1.283241 +408.04 1.963513 +474.04 12.105751 +474.67 6.555349 +540.93 1.190476 +635.61 2.705628 +716.98 3.030303 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-18:1 +# InChI = InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,38H,3-25,27,29-37,40H2,1-2H3,(H,42,43)/b28-26- +# InChIKey = XDIGIEOFWXOONN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 702.54 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253 1.514791 +255.07 10.20475 +256.29 0.979108 +281.12 100 +282.26 7.978692 +283.08 0.761859 +284.17 0.169633 +301.97 0.505922 +377.07 1.083269 +417.17 0.255937 +419.1 0.595203 +420 2.074281 +435.79 0.270817 +438.16 32.498066 +439.22 2.58318 +446.03 0.202369 +446.88 0.377954 +447.99 0.321409 +464.25 3.205166 +465.26 0.389858 +523.57 0.136897 +659.14 0.541634 +667.66 0.511874 + +# SampleName = Phosphatidylethanolamine 18:2-22:6 +# InChI = InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = UWCJYOTVTHYMRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.51 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.01 2.418085 +245.22 0.457201 +248.85 1.224282 +260.42 0.426721 +279.17 89.748539 +280.24 16.677673 +281.28 0.716281 +283.18 57.033274 +284.18 10.403861 +293.16 0.431801 +301.9 0.401321 +303.17 7.117094 +304.07 0.848362 +327.06 100 +328.18 16.189992 +457.99 2.758446 +476.1 54.417069 +476.93 1.849124 +477.53 2.372365 +500.02 1.249682 +506.03 2.824486 +506.84 0.772162 +523.97 7.157734 +524.95 1.529083 +526.21 0.599441 +714 0.19812 +714.86 0.599441 +726.05 0.741681 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-22:6 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30- +# InChIKey = JJMPYAHUHHQAJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.09 0.295327 +229.06 1.951402 +230.2 0.624299 +249.36 0.938318 +250.25 0.639252 +255.3 0.429907 +256.02 0.302804 +256.91 0.437383 +259.05 6.474766 +259.87 0.175701 +281.33 0.669159 +283.18 56.373832 +284.09 6.463551 +303.07 51.028037 +304.14 5.97757 +309.4 1.603738 +327.06 95.562617 +328.07 10.560748 +328.7 0.542056 +377.01 3.057944 +419.21 0.691589 +420.1 16.403738 +420.76 0.370093 +421.36 0.325234 +436.24 1.528972 +438.15 100 +439.12 11.057944 +439.8 0.538318 +444.14 3.424299 +445.32 0.242991 +462.16 16.923364 +462.9 2.68785 +463.55 0.35514 +492.24 0.175701 +674.21 0.534579 +688.98 0.571963 +700.94 0.433645 +716.26 0.134579 +730.38 1.342056 + +# SampleName = Phosphatidylethanolamine alkyl 16:0-22:4 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,42H,3-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30- +# InChIKey = LGZPAQOAFXJDTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.16 0.43643 +264.95 0.228134 +281.2 8.058085 +282.14 0.553473 +287.11 2.866552 +289.04 0.503878 +303.25 0.152751 +307.15 100 +308.09 11.777659 +309.28 11.33131 +310.19 2.410284 +313.32 0.140848 +328.99 0.67845 +331.09 57.075125 +332.16 7.528418 +335.2 0.295582 +377.05 0.333274 +378.4 0.130929 +401.14 0.378901 +420.3 2.023448 +421.54 0.295582 +422.95 0.093237 +438.14 19.905176 +439.17 3.95961 +442.12 0.50983 +442.98 0.192426 +444.24 3.949692 +460.06 2.071059 +462.18 15.532941 +463.16 1.977821 +470.4 0.589181 +485.71 0.126961 +488.25 0.793509 +489.43 0.218215 +555.47 0.440398 +575.86 0.329306 +722.64 0.063481 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-16:0 +# InChI = InChI=1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43) +# InChIKey = FENSRZKRANTRCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 704.56 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101010011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +221.04 0.411311 +255.11 100 +256.24 14.030277 +283.12 4.781491 +284.23 3.096258 +420.31 0.542702 +438.1 0.885461 +448.17 4.330191 +449.75 0.508426 +466.23 19.285918 +467.35 2.227935 +580.87 0.382748 +614.61 0.285633 +621.46 0.856898 +623.93 0.702656 +644.8 0.988289 +683.85 0.411311 +686.74 0.285633 +688.46 0.702656 +704.83 0.83976 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:1 +# InChI = InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h30,32,42H,3-29,31,33-41,44H2,1-2H3,(H,46,47)/b32-30- +# InChIKey = WLQZPEPFGFEUCQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.085278000071412 +# MSLevel = MS2 +# IonizedPrecursorMass = 758.61 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.04 0.075724 +281.17 8.389502 +282.16 5.516168 +283.25 1.308103 +293.11 0.061577 +309.12 100 +310.18 15.904439 +311.17 9.497063 +312.17 2.410671 +313.49 0.203039 +337.18 4.810525 +338.18 1.466207 +339.45 0.132308 +377.07 0.06657 +404.11 0.165593 +405.31 0.132308 +421.17 0.06657 +432.23 0.171418 +437.34 0.287084 +438.2 0.86874 +447.59 0.785528 +448.35 2.333283 +449.41 0.254631 +462.29 0.297069 +464.08 3.786177 +465.28 3.348478 +466.11 19.158886 +467.24 2.929086 +474.46 0.06657 +475.26 0.043271 +476.25 0.179739 +489.1 0.104016 +492.22 1.117546 +493.29 1.364688 +494.24 0.244645 +553.15 0.091534 +589.89 0.132308 +594.01 0.091534 +652.64 0.202207 +674.27 0.153111 +676.42 0.139797 +677.54 0.038278 +694.74 0.106512 +699.45 0.165593 +739.8 0.070731 +757.57 0.200543 + +# SampleName = Phosphatidylethanolamine 19:0-20:4 +# InChI = InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,42H,3-12,14,16-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b15-13-,21-19-,27-25-,33-31- +# InChIKey = GGEYNVXDNWJXIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.55 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.17 7.809817 +260.12 1.026221 +261.23 0.292649 +280.63 0.154128 +284.84 0.161932 +297.14 49.832215 +298.14 5.140862 +303.12 100 +304.18 11.530357 +317.13 0.103403 +330.04 0.195099 +331.1 0.126814 +370.68 0.115108 +374.92 0.261433 +432.8 0.136569 +439.14 0.103403 +465.13 0.095599 +475.76 0.109256 +476.4 0.224364 +477.1 0.103403 +480.28 0.193148 +481.83 0.435071 +494.09 27.348993 +495.19 4.274622 +500.09 2.73529 +500.8 0.304355 +602.52 0.269237 +698.27 0.468238 +721.22 0.224364 +729.89 0.680896 +738.15 0.318012 + +# SampleName = Phosphatidylethanolamine 20:1-22:6 +# InChI = InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,35-33-,36-34- +# InChIKey = BOUBNNHFOXUIOH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.55 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +248.77 1.243149 +267.46 2.00508 +283.11 44.191953 +284.02 9.851624 +284.71 0.788665 +309.22 96.37749 +310.26 10.787328 +327.06 82.141425 +328.15 12.77904 +452.3 2.446197 +488.2 9.076327 +506.05 92.541104 +507.05 10.827429 +524.33 1.296618 +524.94 1.938244 +719.55 2.071916 +736.17 1.09611 +742.12 100 +742.88 1.550595 +755.49 3.996792 +756.09 7.044513 +770.38 3.448737 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-18:1 +# InChI = InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,42H2,1-2H3,(H,44,45)/b30-28- +# InChIKey = LULOMARGYGRZLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 730.58 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.05 0.294665 +281.1 100 +282.22 12.544311 +283.2 0.170596 +309.26 1.132134 +310.36 0.243708 +311.24 0.172811 +405.11 0.389933 +438.19 0.664658 +439.38 0.3567 +448.1 3.168203 +449.23 0.640287 +466.12 22.753456 +467.13 3.267901 +649.22 0.170596 +710.79 0.095268 + +# SampleName = Phosphatidylethanolamine 20:2-22:6 +# InChI = InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = BSGJBDYIUVDIRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.229086000004827 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.53 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.05 25.938567 +307.09 100 +308.08 21.656841 +309.3 5.491778 +327.2 73.192678 +328.1 14.303444 +379.01 2.854483 +486.29 2.854483 +504.08 42.972386 +505.21 4.809184 +507.09 1.458269 +570.7 3.040645 +652.74 7.105182 +740.13 46.354328 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:0 +# InChI = InChI=1S/C43H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h42H,3-41,44H2,1-2H3,(H,46,47) +# InChIKey = CBAHOKDELPGZAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5647859998798594 +# MSLevel = MS2 +# IonizedPrecursorMass = 760.62 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101010011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.3 3.394092 +311.17 100 +312.16 33.940918 +313.46 1.885607 +339.22 53.771213 +340.38 6.976744 +403.98 8.516656 +417.15 10.465116 +438.24 15.870522 +439.18 2.011314 +448.26 5.939661 +466.18 15.964802 +467.13 15.681961 +509.67 4.336895 +527.8 5.7511 +594.44 1.85418 +595.25 1.85418 +619.51 4.902577 +678.26 5.405405 +684.4 4.085481 +692.69 11.5022 +700.15 9.805154 +700.76 7.353865 + +# SampleName = Phosphatidylethanolamine alkyl 18:1-20:1 +# InChI = InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,42H,3-28,33-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30- +# InChIKey = MECYDABSYWGKLH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.59 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.2 1.6845 +282.39 1.263375 +291.02 0.4598 +306.95 0.666065 +309.07 100 +310.05 18.778737 +311.05 2.488075 +336.07 0.232048 +446.05 2.857634 +447.21 0.558635 +464.22 22.362597 +465.08 2.449401 +493.21 0.326587 +548.92 0.38245 +674.05 1.250483 +695.95 0.425422 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-22:6 +# InChI = InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32- +# InChIKey = CFLIAMAPAOTPGM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +220.18 0.289886 +229.19 1.315306 +231.02 0.726879 +232.33 0.750676 +249.22 0.986479 +251.02 0.307193 +255.31 0.16225 +267.05 0.315846 +269.78 0.287723 +281.23 0.690103 +283.15 33.514332 +284.22 3.712277 +285.12 10.310438 +286.09 1.665765 +290.31 0.692266 +309.21 0.417523 +311.22 0.179557 +312.64 0.166577 +325.02 0.339643 +327.08 67.413737 +328.27 13.776095 +329.14 100 +330.16 10.375338 +331.26 0.209843 +332.05 0.179557 +402.9 0.140617 +403.94 0.29205 +405.22 1.427799 +446.17 6.479178 +448.11 13.767442 +449.07 0.449973 +462.11 0.475933 +464.15 45.434289 +466.12 86.528935 +467.25 8.465116 +493.26 0.35695 +508.3 1.380206 +512.49 0.27258 +627.91 0.385073 +688.03 0.897783 +689.14 0.170903 +697.35 0.287723 +702.22 61.468902 +702.85 0.501893 +712.64 0.29205 +717.17 0.452136 + +# SampleName = Phosphatidylethanolamine lyso 18:1 +# InChI = InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- +# InChIKey = FEVAUEZKXSRQPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 478.29 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +140.04 0.077496 +146.7 0.069011 +152.76 0.145942 +195.98 0.183276 +213.97 1.406244 +259.03 0.049779 +281.12 100 +282.1 0.168568 +282.82 0.027718 +302.94 1.686814 +367.23 0.109739 +394.77 0.043556 +418.37 0.178185 +419.84 0.184973 +433.26 0.050344 +435.09 0.028283 +445.91 0.087678 + +# SampleName = Phosphatidylethanolamine lyso 16:0 +# InChI = InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) +# InChIKey = CKPBBEOJHAPPBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.28 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +139.6 0.266737 +152.86 0.150112 +196.01 1.949147 +213.99 2.456063 +255.15 100 +256.41 0.226323 +274.38 0.292141 +391.14 0.322163 +419.05 0.075056 +434.22 0.076211 + +# SampleName = Phosphatidylethanolamine 20:3-20:4 +# InChI = InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,19-22,25-28,31-34,43H,3-13,15,17-18,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32- +# InChIKey = KOORSVXMLRAPQP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.52 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +251.17 5.803449 +258.99 4.927457 +259.89 7.035313 +279.31 1.943608 +280.94 8.458801 +303.04 100 +303.9 9.964413 +305.11 35.915686 +306.11 18.532713 +410.21 4.845333 +502.11 15.904736 +503.1 6.624692 +505.19 31.097728 +506.09 14.83712 +507.21 7.500684 +666.38 1.615111 +706.01 2.080482 +714.06 60.361347 +736.07 1.779359 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-22:4 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,44H,3-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32- +# InChIKey = ZGPUIIVBMRUOLZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.29 0.398416 +239.12 0.213609 +281.58 0.429617 +287.23 4.651386 +288.47 0.448818 +306.92 0.516021 +329.4 0.206408 +331.09 100 +332.15 15.557422 +334.96 0.542422 +361.22 0.816033 +405.32 0.645626 +406.27 0.23761 +436.51 0.211208 +445.66 0.355214 +448.31 3.24253 +449.23 0.660026 +464.28 0.403216 +466.21 29.216369 +467.22 4.800192 +467.85 0.108004 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 16:0 +# InChI = InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+ +# InChIKey = LULXDGNUFGVYDS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.3487580000155504 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.28 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +139.71 11.504062 +152.57 2.363174 +165.99 0.582588 +195.85 100 +196.9 2.773447 +208.2 0.902601 +209.97 0.52515 +235.97 0.804136 +239.06 23.631739 +240.27 1.083121 +280.95 0.631821 +337.72 2.010339 +340.04 1.600066 +375.02 74.013293 +376.12 4.078116 +393.12 1.920079 +408.04 1.649298 +420.48 1.107738 + +# SampleName = Phosphatidylethanolamine lyso 22:4 +# InChI = InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h9-10,12-13,15-16,18-19,26,29H,2-8,11,14,17,20-25,28H2,1H3,(H,31,32)/b10-9-,13-12-,16-15-,19-18- +# InChIKey = FGMFOVUNMMIBGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.4364940000414208 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.31 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +160.85 0.204718 +190.83 0.198419 +195.73 0.333848 +213.97 1.606249 +233.19 0.425183 +253.14 0.138578 +287.11 3.669176 +288.07 0.664546 +303.02 0.277157 +303.83 0.242512 +331.09 100 +332.21 13.637366 +446.08 2.006236 +446.8 1.571604 +447.45 0.229914 +486.06 0.154326 +496.04 0.242512 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:1 +# InChI = InChI=1S/C23H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h14-15,17,19,23,25H,2-13,16,18,20-22,24H2,1H3,(H,26,27)/b15-14-,19-17+ +# InChIKey = KBMHJSYYECHZKI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.0011780000240833 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.30 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +139.79 7.278208 +152.9 0.602929 +165.81 0.344531 +195.91 100 +196.79 1.986434 +265.13 22.308355 +266.17 1.975668 +370.94 0.226098 +393.03 0.47373 +399.12 0.45758 +401.01 54.764212 +402.26 8.139535 +403.45 0.47373 +417.94 0.683678 +418.98 1.943368 +431.27 0.436047 +445.29 0.86671 + +# SampleName = Phosphatidylglyceride 16:0-20:4 +# InChI = InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39-40,43-44H,3-12,14,16-17,20-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b15-13-,19-18-,24-22-,30-28- +# InChIKey = UAEIOGMLUFANFU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 769.50 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +255.01 64.614546 +256.13 1.934078 +257.18 3.214383 +260.34 3.677472 +270.43 2.914737 +283.55 4.712612 +303 100 +304.19 6.047399 +327.05 8.635249 +460.28 14.083356 +465.23 11.849632 +466.16 3.541269 +483.06 17.788069 +483.98 1.770635 +485.83 1.470989 +604.46 2.724053 +622 3.541269 +657.98 2.233724 +687.43 5.502588 +708.63 1.770635 +709.69 1.607192 +719.24 5.557069 +726.14 4.385726 + +# SampleName = Phosphatidylglyceride 18:0-20:4 +# InChI = InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41-42,45-46H,3-12,14,16-18,21-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = ZLCQYNUSDYQZNJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809358000012253 +# MSLevel = MS2 +# IonizedPrecursorMass = 797.53 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +225.14 0.289667 +259.12 14.318534 +260.27 0.779104 +283.09 43.470009 +284.08 7.905908 +285.16 0.634271 +303.08 100 +304.06 13.77416 +306.18 0.784098 +360.74 0.319632 +418.96 10.7826 +419.75 3.411077 +420.52 0.609299 +422.68 0.289667 +437.42 0.869001 +439.01 0.489437 +439.87 0.289667 +488.24 0.294661 +493.08 7.371523 +493.85 1.423363 +511.06 25.126105 +512.14 7.471408 +513.08 2.92164 +531.16 1.383409 +619.8 0.804075 +710.38 0.779104 +714.84 0.404535 +723.27 0.23473 + +# SampleName = Phosphatidylethanolamine 22:6-22:6 +# InChI = InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RBDNSJMXMWTPCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.51 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +256.71 1.400778 +283.1 60.233463 +284.02 4.980545 +285.02 4.332036 +327.09 100 +328.13 18.210117 +523.88 55.071336 +524.97 14.811933 +548.82 2.438392 +572.2 3.009079 +629.43 6.744488 +747 4.850843 +784.49 4.254215 + +# SampleName = Phosphatidylethanolamine lyso alkenyl 18:0 +# InChI = InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ +# InChIKey = RGAPGIRIYHJSJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.6488859999840315 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.31 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100010101011111000001110000011100111011111110010000000000000000000000000000 +136.09 0.596705 +139.82 5.564924 +181.14 0.791283 +195.91 100 +196.85 5.720586 +235.69 0.635621 +264.84 0.713452 +267.15 19.600467 +268.24 5.733558 +381.69 2.192243 +403.08 49.850824 +404.15 12.011934 +404.9 0.998833 +421.85 1.245298 +447.62 1.582566 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:4 +# InChI = InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = QDRJMAHGAQYRIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.0143379998435194 +# MSLevel = MS2 +# IonizedPrecursorMass = 722.51 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +205.07 0.869993 +205.92 0.106332 +217.08 0.056242 +218.88 0.055363 +239.11 0.440269 +255.08 0.066787 +259.05 6.676099 +260.08 0.061515 +268.21 0.100181 +285.19 0.335694 +301.05 0.537814 +303.01 100 +304.08 3.389458 +375.2 0.394573 +393.01 0.077333 +418.07 4.468601 +418.8 0.202998 +419.41 0.345361 +436.12 37.042375 +437.15 1.782168 +464.87 0.132696 +483.18 0.066787 +703.91 0.290876 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:5 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = UZKXXUJVNWVEAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +223.18 5.034924 +257.22 39.202561 +258.16 4.714785 +286.14 2.066356 +301.09 100 +302.16 20.925495 +446.3 8.498254 +462.19 10.593714 +464.13 91.821886 +465.2 12.805588 +716.41 1.04773 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-18:1 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ +# InChIKey = IEKMVBFEEDNXGT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.24 1.506064 +281.08 100 +282.04 4.038385 +444.25 1.06624 +445.47 2.252432 +462.15 11.00893 +463.09 2.185792 +621.8 0.906304 +662.92 3.851793 + +# SampleName = Phosphatidylglyceride 18:1-22:6 +# InChI = InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = VGGGUMPTGJTNFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.52 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +249.16 9.420796 +281.07 100 +282.19 26.79693 +283.19 13.88695 +284.2 4.884857 +303.73 6.071179 +327 42.498255 +328.16 16.050244 +329.04 6.489881 +416.06 14.375436 +465.13 9.979065 +537.16 8.513608 +582.12 11.653873 +718.5 7.257502 +745.32 9.769714 +762.55 22.330775 +812.01 11.235171 +819.93 18.353105 + +# SampleName = Phosphatidylglyceride 18:0-22:6 +# InChI = InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = CLQKBJHAUYGCOB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.53 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +240.86 0.448977 +248.97 0.333912 +255.13 0.372267 +255.91 0.078966 +256.74 0.857343 +269.3 1.128082 +281.44 0.155675 +283.18 31.23886 +284.12 3.537667 +299.16 0.54148 +299.93 0.306838 +303.18 3.11802 +304.12 0.424159 +306.12 0.166956 +308.97 0.169212 +315.09 0.588859 +326.99 21.647903 +327.99 2.427634 +328.61 0.173725 +331.33 0.272996 +334.24 0.403854 +384.99 0.473795 +391.1 0.257203 +401.12 0.43544 +403.31 0.467026 +405.2 1.328881 +406.02 0.257203 +406.77 0.627214 +418.99 1.432665 +420 0.336169 +420.6 0.410622 +423 1.01753 +434.91 0.3294 +436.78 0.421903 +452.24 0.349706 +462.88 0.861855 +464.31 0.295558 +482.93 0.205311 +485.08 0.108296 +493.17 1.685355 +494.09 0.257203 +500 0.385804 +509.96 1.276989 +511.14 11.371071 +512.18 1.362724 +522.08 0.205311 +534.46 0.078966 +537.38 1.58834 +538.22 1.062654 +539.12 6.317262 +540.17 13.10155 +541.25 5.868285 +542.07 0.311351 +555.89 0.257203 +563.07 0.144395 +563.86 0.169212 +565.35 0.564041 +567.07 0.19403 +567.9 0.128601 +581.21 0.243666 +619.28 0.103784 +674.39 0.245922 +689.86 0.117321 +691.61 0.360986 +713.71 0.397085 +716.26 0.448977 +718.41 0.180493 +719.13 0.972407 +722.68 0.534711 +732.98 14.326648 +734.17 6.888072 +735.2 0.38806 +738.08 100 +739.12 48.642917 +740.23 0.268484 +742.77 0.221104 +746.24 0.767096 +747.21 0.142138 +762.28 0.19403 +767.64 0.243666 +768.29 0.500869 +769.07 0.169212 +770.14 0.561785 +771.14 0.333912 +774.52 0.385804 +782.4 0.128601 +802.57 0.564041 +804.23 0.559529 +818.1 0.487332 +820.37 15.894682 +821.16 0.261715 +822.39 0.55276 + +# SampleName = Phosphatidylglyceride 18:1-20:4 +# InChI = InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = ITIOHRDVKOPUBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 795.52 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +259.31 16.790792 +281.07 100 +283.37 3.182126 +303.05 55.179418 +304.09 5.484089 +507.2 4.671632 +508.53 4.739336 +561.55 3.182126 +588.41 3.52065 +730.69 69.126608 +731.65 16.452268 +737.01 10.42654 +745.29 15.504401 +798.96 11.171293 + +# SampleName = Phosphatidylglyceride 22:6-22:6 +# InChI = InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XACKZSRNTPEYBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 865.50 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101000100001101011111000101110000011110011110101100010000000000000000000000000000 +283.12 31.983411 +284.12 4.074164 +327.14 100 +328.23 13.027568 +536.72 5.781898 +555.13 6.757746 +565.54 2.488412 +634.14 4.513296 +689.33 1.073433 +744.66 2.098073 +750.32 1.756526 +783.9 3.415467 +785.17 3.098317 +790.85 1.902903 +813.38 6.34301 + +# SampleName = Phosphatidylglyceride 22:6-22:5 +# InChI = InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = XHLZURIDNJOINR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 867.52 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +283.21 21.568627 +329.1 100 +557.54 32.352941 +601.79 54.411765 + +# SampleName = Phosphatidylglyceride 20:4-22:6 +# InChI = InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = WAHLPBOVXFIGAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 841.50 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +283.2 28.407587 +303.02 100 +304.07 13.806793 +309.44 3.661226 +327.1 42.434936 +328.29 4.499338 +391.89 3.44067 +441.19 9.704455 +456.78 2.911337 +509.14 7.454786 +555.08 9.13101 +585.77 3.44067 +737.3 10.366123 +758.16 5.558006 + +# SampleName = Phosphatidylinositol 16:0-20:4 +# InChI = InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = QAOYQEIOBPZFPB-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820001300424 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.52 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.96 6.089761 +241.83 1.078745 +255.09 45.650334 +256.21 4.283721 +259.1 4.441531 +260.05 0.428448 +285.04 0.307995 +296.94 21.062582 +297.92 1.100853 +303.09 27.032652 +304.09 3.747017 +314.92 2.128519 +316.04 0.356786 +391.02 69.610661 +392.03 8.270121 +409.12 2.117084 +438.4 0.5611 +439.05 6.858986 +439.77 0.676217 +479.17 0.141037 +553.13 100 +554.05 23.065312 +554.75 0.052603 +570.98 21.323311 +572.19 7.478787 +601.08 20.525878 +602.1 4.043577 +618.93 1.572756 +694.76 0.4193 +770.62 0.125028 +857.41 0.272164 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-20:4 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32- +# InChIKey = BLFJXWVGBRMOTJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.28 3.639399 +303.13 100 +303.99 2.470785 +304.61 1.535893 +333.18 8.51419 +403.06 4.607679 +464.28 13.255426 +476.41 4.407346 +494.33 39.465776 +495.33 16.260434 +616.62 1.903172 +633.26 2.470785 +679.15 4.674457 +705.13 1.569282 +719.47 2.971619 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:5 +# InChI = InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,31-34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = BGXUVAFAQIKOQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.54 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +250.62 0.952622 +255.21 7.427078 +281.15 0.859889 +283.34 1.812511 +285.08 10.580003 +286.13 3.186646 +303.38 1.820941 +307.08 17.897488 +308.29 10.47041 +329.19 100 +330.18 17.088181 +391.27 1.964256 +443.55 5.108751 +444.27 7.949756 +462.15 30.441747 +463.16 5.951779 +465.21 0.809307 +483.21 2.731411 +483.96 0.522677 +507.76 0.859889 +516.89 0.961052 +517.99 0.952622 +537.19 1.163379 +648.86 1.289833 +700.06 1.424718 +700.85 0.480526 +714.25 0.986343 + +# SampleName = Phosphatidylinositol 16:0-20:5 +# InChI = InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = CTYGZBOFLKSVSJ-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 855.50 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.94 2.129547 +241.91 3.016859 +255.14 29.370009 +256.09 5.767524 +257.89 4.392192 +285.09 3.416149 +297.02 22.182786 +301.18 17.568767 +304 11.357587 +315.03 3.416149 +390.87 44.409938 +392.14 6.078083 +437.08 9.183673 +437.71 1.863354 +439.9 3.149956 +440.81 13.5315 +456.93 4.170364 +551.39 2.661934 +553.13 100 +554.11 35.403727 +570.92 19.609583 +572.41 4.924579 +597.64 3.815439 +598.96 40.062112 +600.15 2.972493 +660.5 5.900621 +693.2 9.228039 +765.32 4.880213 +767.99 79.680568 +768.99 26.574978 + +# SampleName = Phosphatidylinositol 18:0-20:3 +# InChI = InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = IVPVQEZYLVFIGH-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.4965900001443515 +# MSLevel = MS2 +# IonizedPrecursorMass = 887.57 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.08 68.068834 +284.1 6.246017 +296.85 15.423837 +305.18 25.095602 +315.08 0.717017 +419.07 75.589547 +420.1 8.126195 +440.91 5.624602 +448.5 2.91587 +486.48 1.864245 +506.84 1.418101 +581.22 100 +582.13 5.337795 +583.16 1.195029 +599.01 16.81007 +600 3.760357 +603.03 21.09624 +604.1 2.326322 +621.31 1.609305 +625.22 3.059273 +725.24 5.911409 +783.15 1.003824 +800.64 2.35819 +825.62 1.816444 +887.6 3.967495 + +# SampleName = Phosphatidylinositol 18:0-20:4 +# InChI = InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = QTBZDDLLDFZGQX-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.55 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.11 1.413573 +266.77 0.391877 +283.12 60.778455 +284.09 4.164759 +284.76 0.057348 +296.95 15.023283 +298.02 0.485109 +303.13 15.539581 +303.9 0.704774 +314.91 1.151148 +419.05 57.448089 +419.96 1.495235 +437.03 1.910588 +437.71 0.275337 +439.01 7.733571 +440.09 0.311724 +581.08 100 +582.12 10.393872 +599.08 25.975542 +600.58 9.870364 +601.22 16.7573 +602.16 1.705678 +619.1 1.614961 +620.51 0.405794 +723.19 0.376953 + +# SampleName = Phosphatidylinositol 16:1-20:4 +# InChI = InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = BYKLOOOZTSWGPM-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 855.50 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.85 7.757009 +253.31 6.82243 +297.13 13.457944 +388.9 62.897196 +438.83 25.327103 +509.06 8.317757 +551.06 100 +569.13 54.859813 +570 15.327103 +601.13 27.28972 +768 7.757009 +769.04 11.962617 +781.27 18.971963 + +# SampleName = Phosphatidylinositol 16:0-20:3 +# InChI = InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = TYVNWAWTRSCTFD-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 859.53 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +254.74 37.383721 +255.4 16.046512 +296.91 14.418605 +305.24 17.034884 +305.94 11.802326 +391.12 100 +391.94 23.430233 +441.09 16.395349 +461.3 5.872093 +462.07 6.860465 +528.89 5.523256 +553.24 94.011628 +554.29 15.348837 +571.21 21.744186 +572.12 4.244186 +603.18 30.930233 +604.02 5.872093 +624.65 8.895349 +654.84 14.534884 +696.95 3.255814 +698.04 12.732558 +771.35 18.313953 +772.35 11.802326 +773.26 14.418605 +785.04 21.162791 + +# SampleName = Phosphatidylethanolamine alkyl 20:0-18:2 +# InChI = InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30- +# InChIKey = LJTFYNCGYVJVFV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 756.59 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +260.89 1.511922 +261.9 1.145597 +279.1 100 +280.09 16.298122 +390.84 0.419608 +433.19 0.572799 +476.25 4.895431 +477.06 0.659385 +494.15 29.132809 +495.22 7.299853 +516.24 1.165579 +578.26 0.492873 +580.29 0.306381 +658.45 0.606101 +674.13 1.098974 +678.42 0.346343 +685.42 0.266418 +686.49 0.326362 +696.31 1.165579 +708.25 0.572799 +724.38 1.019049 +729.07 0.346343 +756.78 0.646064 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:4 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- +# InChIKey = DTYWTGFWGGLGBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.23 7.583037 +260.14 3.781074 +303.05 100 +304.07 13.285983 +305.2 1.002716 +419.11 1.483184 +448.35 6.037184 +449.45 1.378734 +466.2 43.304784 +505.67 1.357844 +670.86 1.253395 +692.16 2.068101 +708.97 2.42323 +719.41 2.527679 +752.89 0.689367 + +# SampleName = Phosphatidylethanolamine lyso 18:2 +# InChI = InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h11-12,14-15,22,25H,2-10,13,16-21,24H2,1H3,(H,27,28)/b12-11-,15-14- +# InChIKey = DTTGTTCKWRAIFM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.736622000009902 +# MSLevel = MS2 +# IonizedPrecursorMass = 476.28 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +139.52 0.12662 +195.85 0.058371 +213.92 1.44131 +279.06 100 +279.69 0.356511 +303.2 0.037717 +344.25 0.058371 +380.07 0.165234 +387.75 0.167928 +392.59 0.109558 +394.27 0.323285 +415.13 0.1356 +415.75 0.044003 + +# SampleName = Phosphatidylinositol 18:1-18:0 +# InChI = InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,37,40-45,48-52H,3-26,28,30-36H2,1-2H3,(H,53,54)/b29-27-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = WQMQEJCRDIIRGN-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 863.56 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.84 0.200861 +258.92 2.07078 +281.13 20.57867 +282.12 6.217121 +283.24 82.376853 +284.16 11.941655 +296.91 18.216165 +297.95 1.449067 +298.92 0.602582 +314.75 3.558106 +315.83 0.502152 +331.17 0.387374 +354.7 0.277379 +399.46 0.196078 +417.08 5.834529 +419.03 85.164993 +420.06 10.554758 +437.02 0.817791 +438.29 0.277379 +525.29 0.923003 +526.06 0.664754 +553.7 0.416069 +579.08 41.487327 +580.49 20.095648 +581.14 100 +582.09 25.820182 +597.13 1.018651 +599.06 20.009565 +600.04 7.972262 +608.04 0.334768 +669.08 0.784314 +701.41 0.817791 +702.15 0.344333 +716.47 0.970827 +719.67 0.765184 +750.18 0.636059 +751.23 0.296509 +752.39 1.367767 +775.37 2.367288 +776.12 3.672884 +777.24 1.018651 +781.73 0.698231 +862.24 19.005261 +863.55 4.308943 +864.45 0.798661 + +# SampleName = Phosphatidylinositol 18:1-18:1 +# InChI = InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,37,40-45,48-52H,3-26,31-36H2,1-2H3,(H,53,54)/b29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = OEIRDSPUMTVTLZ-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665400010471785 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.55 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.86 0.71919 +253.35 0.214045 +258.91 0.388705 +281.11 15.697187 +282.12 3.556568 +296.9 3.455539 +297.96 0.496584 +298.99 0.926386 +299.88 0.575352 +303.29 0.234593 +331.92 0.128427 +377.08 0.099317 +410.94 0.089043 +417.02 18.721211 +418.1 1.482902 +427.13 0.238018 +435.1 1.23461 +445.2 0.138701 +462.32 0.1524 +491.88 0.229456 +505.18 0.214045 +508.32 0.1524 +535.29 0.107879 +541.24 0.238018 +551.09 16.368431 +551.99 4.880221 +554.38 0.184935 +577.14 0.166099 +579.15 100 +580.16 25.115156 +597.02 5.590849 +598.16 0.727752 +605.18 0.311649 +607.13 11.49506 +608.19 4.390486 +620.28 0.136989 +625.05 0.494871 +626.39 0.159249 +652.21 0.176373 +656.06 0.193496 +692.95 0.157537 +698.14 0.118153 +699.15 0.407541 +762.77 0.215757 +773.3 0.212332 +774.04 0.736314 +778.82 0.089043 +780.15 0.381856 +787.14 0.119865 +796.82 0.142126 +799.16 0.263703 +801.28 0.226031 +861.14 4.238086 +861.78 0.318499 + +# SampleName = Phosphatidylinositol lyso 16:0 +# InChI = InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 +# InChIKey = NUDRHGDMWNFXMD-PYXWJOJKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.1123619999580114 +# MSLevel = MS2 +# IonizedPrecursorMass = 571.29 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +222.96 2.846117 +240.91 42.305837 +241.85 8.055958 +255.1 100 +256.26 12.301013 +314.96 52.484322 +315.87 2.846117 +332.89 18.861553 +391.17 64.351182 +409.29 8.345393 +428.97 56.632899 +460.95 11.384467 +484.15 10.323203 +490.25 10.757356 +497 1.784853 +499.43 7.187651 +510.97 2.846117 +527.65 4.003859 +552.32 3.232031 +557.4 2.074288 + +# SampleName = Phosphatidylinositol 20:4-20:4 +# InChI = InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,25-28,31-34,41,44-49,52-56H,3-12,17-18,23-24,29-30,35-40H2,1-2H3,(H,57,58)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = BQGBJGDIIRNCBP-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820000163556 +# MSLevel = MS2 +# IonizedPrecursorMass = 905.52 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.86 6.289593 +284.3 3.303167 +303.02 37.782805 +303.96 17.239819 +327.2 4.751131 +415.12 2.217195 +438.98 51.719457 +439.85 18.144796 +457.38 6.334842 +577.03 2.941176 +596.28 4.479638 +600.95 100 +602.01 30.271493 +619.17 39.004525 +712.44 6.334842 +905.63 7.104072 + +# SampleName = Phosphatidylinositol 18:0-22:4 +# InChI = InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = LBMMQTGWTSTFIZ-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.15347399980692 +# MSLevel = MS2 +# IonizedPrecursorMass = 913.58 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.09 66.259932 +284.09 2.752554 +296.98 18.416572 +331.23 15.777526 +332.22 2.213394 +419.03 53.547106 +420.08 4.455165 +466.91 3.490352 +468.09 4.880817 +581.1 100 +581.91 14.216799 +582.54 2.15664 +599.1 17.366629 +629.02 32.604994 +630.2 1.730988 +826.38 3.547106 + +# SampleName = Phosphatidylserine 18:0-20:3 +# InChI = InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- +# InChIKey = JRRYKGRILWVSHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 812.54 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.2 5.267352 +284.12 0.490669 +305.22 1.178444 +305.97 0.97295 +419.06 15.28203 +420.11 3.698889 +422.45 1.031663 +436.98 3.338226 +440.93 6.173202 +441.85 0.968757 +723.59 2.902076 +724.44 18.582512 +725.18 100 +726.09 35.399455 +726.86 0.239044 +729.12 0.343888 + +# SampleName = Phosphatidylserine 16:0-22:6 +# InChI = InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = PWBBJQOVCTWPIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.50 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.18 4.157657 +256.39 0.609397 +327.03 0.560252 +391.09 17.495577 +392.31 1.405544 +409.13 8.728131 +409.86 0.66837 +418.15 0.511107 +463.03 1.562807 +551.07 2.329467 +553.1 14.68449 +601.72 1.444859 +702.35 1.385886 +715.95 1.002556 +719.06 100 +720.07 42.392373 +723.98 1.936308 +731.92 1.82819 +742.63 2.142717 +747.13 0.953411 +805.1 1.779045 +806.22 3.764498 + +# SampleName = Phosphatidylserine 18:0-20:1 +# InChI = InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,40-41H,3-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30- +# InChIKey = CWSHAMZVMDYRSO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.991482000060387 +# MSLevel = MS2 +# IonizedPrecursorMass = 816.58 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.27 0.651255 +282.94 3.260588 +284.25 0.495989 +309.15 2.743035 +309.84 0.278185 +310.64 0.288967 +311.56 0.364444 +312.22 0.168205 +417.05 1.518158 +417.87 0.215647 +419.05 10.491245 +420.15 3.646597 +437.18 2.400155 +445.09 4.666609 +447.19 2.945743 +448.19 0.74614 +463.26 0.191926 +466.29 0.252307 +522.11 0.241525 +628.78 0.288967 +630.62 0.375226 +729.1 100 +730.09 33.399465 +730.78 0.40973 +742.2 0.70301 +755.02 0.181144 +756.26 0.120763 +773.68 0.278185 +777.95 0.325628 +780.87 0.131545 +817.95 0.204865 + +# SampleName = Phosphatidylethanolamine lyso 18:1 +# InChI = InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- +# InChIKey = FEVAUEZKXSRQPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.913441999998213 +# MSLevel = MS2 +# IonizedPrecursorMass = 478.29 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +139.73 0.125877 +152.75 0.110056 +163.15 0.092172 +195.92 2.426056 +213.92 1.179667 +221.89 0.101802 +249.08 0.04471 +277.04 0.215298 +281.08 100 +282.22 1.653597 +303.25 0.052965 +382.38 0.087357 +417.02 0.470491 + +# SampleName = Phosphatidylserine 18:0-22:4 +# InChI = InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,42-43H,3-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,22-21-,28-26-,34-32- +# InChIKey = IKWBXMMMFROIHT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.3584540000929337 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.56 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +240.97 0.181405 +283.2 4.391285 +284.15 0.374721 +298.96 0.079708 +331.2 1.743504 +419.1 9.93605 +420.16 0.962913 +421.33 0.054055 +437.04 2.863085 +438.13 0.393044 +447.89 0.028402 +467.02 3.405468 +468.08 0.256532 +485.01 0.386631 +525.11 0.098032 +553.06 0.8603 +554.16 3.024334 +555.22 0.448932 +572.17 0.082457 +581.12 1.183714 +582.11 1.606992 +583.12 0.304174 +609.17 0.253784 +722.9 0.123685 +730.9 0.072379 +749.4 0.049474 +751.04 100 +752.12 10.576465 +754.14 0.054055 +778.16 0.093451 +820.44 0.076044 +838.5 0.153919 + +# SampleName = Phosphatidylethanolamine lyso 22:6 +# InChI = InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- +# InChIKey = TWBVHOYVCUOMJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 524.28 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011100111111111110010000000000000000000000000000 +153.01 0.060307 +175.17 0.068484 +177.12 0.334243 +183.08 0.226917 +191.01 2.831355 +195.92 0.411926 +203.04 0.055196 +204.96 0.154345 +213.99 3.619433 +225.04 0.049063 +229.05 3.181953 +230.1 0.126747 +231.19 0.083816 +240.88 0.120614 +247.03 0.072573 +248.97 1.127431 +267.39 0.118569 +283.11 51.90171 +284.09 1.16014 +309.08 0.332199 +326.98 100 +328.08 1.194893 +343.55 0.051107 +345.92 0.107326 +359.86 0.207496 +380.29 0.176832 +381.74 0.113459 +421.72 0.101193 +450.45 0.171721 +464.09 0.060307 +481.13 0.090971 +482.33 0.060307 +503.75 0.40886 +506.16 0.126747 +523.31 0.252471 + +# SampleName = Phosphatidylethanolamine lyso 20:0 +# InChI = InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30) +# InChIKey = QEQAJJJSRGAOOG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.8636340000407472 +# MSLevel = MS2 +# IonizedPrecursorMass = 508.34 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +196.15 1.449906 +213.95 0.884443 +311.24 100 +312.13 9.54038 +394.73 0.797448 +410.65 2.102363 +447.37 3.465275 + +# SampleName = Phosphatidylglyceride 18:1-20:4 +# InChI = InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = ITIOHRDVKOPUBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407060000527053 +# MSLevel = MS2 +# IonizedPrecursorMass = 795.52 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +259.18 13.794705 +281.17 100 +282.18 13.841152 +303.14 59.684162 +304.18 20.622387 +332.26 4.412448 +457.18 4.412448 +530.89 4.133767 +531.98 6.223874 +532.69 6.781235 +594.81 13.887599 +713.49 13.098003 +730.67 36.507199 +735.67 6.549001 +737.45 3.06549 + +# SampleName = Phosphatidylglyceride 18:1-20:5 +# InChI = InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41-42,45-46H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- +# InChIKey = QBXWEUHSBYVVIQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 793.50 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +257.34 8.303677 +281.06 100 +281.99 15.124555 +301.18 28.529063 +302.13 17.97153 +303.21 31.13879 +369.97 5.634638 +491.11 3.618031 +511.03 15.954923 +538.02 5.338078 +656.75 4.329775 +690.49 3.973903 +695.38 4.626335 +703.75 5.69395 +707.32 10.320285 +731 11.803084 +776.22 7.651246 + +# SampleName = Phosphatidylglyceride 18:0-18:2 +# InChI = InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- +# InChIKey = AOWDUWHTDPWHIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.809357999898566 +# MSLevel = MS2 +# IonizedPrecursorMass = 773.53 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +226.93 0.453368 +279.04 100 +280.07 7.901554 +283.19 41.139896 +284.04 7.733161 +302.87 0.816062 +308.14 0.673575 +329.16 0.621762 +419.15 13.57513 +420.23 4.468912 +462.39 1.256477 +464.95 0.673575 +488.58 1.11399 +492.88 4.313472 +493.49 1.411917 +511.05 6.528497 +511.97 3.57513 +595.87 1.398964 +625.32 0.595855 +682.79 2.137306 +773.24 1.23057 + +# SampleName = Phosphatidylserine 18:0-22:6 +# InChI = InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = LYYHRRPTEXPVOR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.53 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.03 0.142047 +255.31 0.237643 +257.88 0.047085 +281.19 0.168125 +283.09 5.758832 +283.99 0.032103 +296.72 0.070548 +297.33 0.020768 +298.87 0.13951 +327.14 0.450475 +390.9 0.316672 +418.98 15.182497 +419.93 0.450395 +422.91 0.029646 +437.01 2.623264 +437.79 0.109389 +462.99 3.051782 +463.91 0.038365 +481.42 0.108675 +505.75 0.053505 +522.98 0.064127 +523.88 0.45317 +524.96 0.073005 +553.07 6.842095 +553.67 0.037493 +568.06 0.207204 +568.92 0.114382 +570.87 0.084974 +579.1 4.634904 +747.01 100 +748.17 7.026391 +765.07 0.047243 +817.13 0.087035 +834.48 0.021402 +835.4 0.033292 + +# SampleName = Phosphatidylserine 18:0-22:5 +# InChI = InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,42-43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = KMPUODCMAGXMDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.54 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241 0.329917 +283.17 5.577004 +284.15 0.72301 +284.86 0.203566 +308.91 0.308859 +329.25 0.887969 +330.13 0.242173 +419.09 14.060087 +420.17 1.358276 +436.97 2.397164 +465.07 3.75895 +524.24 1.625018 +524.97 1.944405 +592.33 0.164959 +646.9 0.452759 +673.07 0.224624 +674.26 0.343956 +718.26 0.245683 +722.7 0.263232 +747.09 0.452759 +748.92 100 +750.1 16.348449 +751.19 0.905517 +752.37 0.480837 +753.19 0.2878 +762.24 0.958164 +767.92 1.407413 +818.24 0.733539 +835.4 2.614769 +836.46 6.686087 + +# SampleName = Phosphatidylserine 18:0-20:2 +# InChI = InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,40-41H,3-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b26-24-,32-30- +# InChIKey = XYOBNNJBURXNAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.3584539999792469 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +398.98 1.539318 +417.14 5.78635 +419.13 12.982196 +435.16 1.02003 +443.16 3.523739 +444.92 7.232938 +445.85 1.594955 +529.76 1.928783 +548.3 2.856083 +698.99 1.502226 +709.86 2.466617 +714.15 1.20549 +716.24 1.279674 +717.34 2.540801 +726.57 18.045252 +727.18 100 +728.14 75.037092 +744.17 2.021513 +744.99 0.667656 +753.03 1.502226 +754.66 10.812315 + +# SampleName = Phosphatidylserine 18:0-20:4 +# InChI = InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30- +# InChIKey = AENVCOSUVDLDFA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 810.53 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +242.3 0.086842 +269.21 0.087818 +281.2 0.572767 +283.11 5.924769 +284.15 0.858662 +303.2 1.162121 +417.1 0.588379 +419 16.586818 +420.12 2.206177 +437.2 3.084354 +438.38 1.862712 +439.12 2.843343 +440.12 0.368834 +457.05 0.249793 +504.15 0.089769 +523.41 0.191247 +524.11 0.088793 +525.5 0.18832 +529.51 0.059521 +543.87 0.268332 +545.18 0.25955 +546.06 0.130751 +608.95 0.114163 +704.4 0.074157 +705.19 0.116115 +721.13 0.059521 +722.49 9.722398 +723.11 100 +724.2 28.978875 +728.72 0.138557 +733.41 0.114163 +751.37 0.208811 +752.84 0.385422 +765.35 0.092696 +774 0.18832 +810.22 0.263453 + +# SampleName = Phosphatidylserine 18:1-18:0 +# InChI = InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38-39H,3-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27- +# InChIKey = IPZRENQGCCSGRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.54 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.19 1.508614 +282.06 0.188577 +283.2 4.124152 +284.33 0.286046 +416.36 0.055891 +416.98 4.443596 +418.95 13.2674 +420.08 1.683786 +435.19 0.064298 +437.1 2.19976 +438.28 0.357842 +522.5 0.058618 +524.24 0.279003 +550.74 0.029536 +626.49 0.037943 +701.17 100 +702.22 20.759351 +728.37 0.029536 +755.07 0.023856 + +# SampleName = Phosphatidylserine 20:4-22:6 +# InChI = InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,44-45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = ZGLJCKUIELGDPR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.50 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.43 0.714777 +303.04 0.797251 +391.08 1.415808 +439.08 12.728522 +457.14 5.498282 +463.18 4 +481.43 1.182131 +745.3 1.182131 +767.04 100 +768.04 25.800687 +768.71 2.350515 +794.41 2.460481 + +# SampleName = Phosphatidylserine 22:6-22:6 +# InChI = InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RJCZACBLQGCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.50 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +283.12 0.952622 +327.11 1.428932 +328.34 0.50157 +462.94 23.08303 +463.97 0.155162 +481.05 2.417638 +791 100 +792.05 1.086133 +816.7 0.277848 + +# SampleName = Phosphatidylglyceride 18:2-20:4 +# InChI = InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41-42,45-46H,3-12,14,16-18,21-22,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- +# InChIKey = YOXNNFKWZGKUBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299999869283 +# MSLevel = MS2 +# IonizedPrecursorMass = 793.50 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +254.13 3.966942 +258.9 7.520661 +279.19 65.289256 +280.14 14.380165 +284.37 3.512397 +303.07 100 +429.85 3.966942 +506.57 3.140496 +532.37 3.512397 +657.44 2.809917 +711.78 19.297521 + +# SampleName = Phosphatidylglyceride 20:3-22:6 +# InChI = InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = QVNMBAKBHHJIRP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.8407059999390185 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.52 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +283.07 27.810651 +284.12 3.957101 +304.55 5.436391 +305.17 100 +326.89 41.752959 +328.19 5.621302 +329.1 12.463018 +533.83 2.292899 +536.9 15.865385 +540.33 4.031065 +578.96 3.735207 +723.96 6.878698 +761.77 10.207101 +810.9 2.995562 + +# SampleName = Phosphatidylinositol 16:0-20:5 +# InChI = InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,37,40-45,48-52H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b9-7-,15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1 +# InChIKey = CTYGZBOFLKSVSJ-HAWNVWLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.903153999909591 +# MSLevel = MS2 +# IonizedPrecursorMass = 855.50 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +241.08 1.726479 +255.11 47.72066 +257.19 4.675073 +258.64 2.599418 +297.08 13.443259 +297.88 4.849661 +301.19 14.839961 +302.01 2.269641 +314.9 2.036857 +340.39 2.71581 +390.92 62.812803 +392.14 4.364694 +409.11 1.396702 +437.01 20.096993 +439.2 2.483026 +461.12 2.056256 +464.19 1.939864 +524.85 1.396702 +553.1 100 +554.25 12.550921 +570.78 14.801164 +571.38 8.419011 +572.27 6.886518 +617.3 5.85839 +652.64 4.616877 +717.41 1.183317 +768.02 4.752667 +773.24 2.890398 +780.9 1.183317 +792.55 1.939864 + +# SampleName = Sphingomyelin d18:1-C16:0 +# InChI = InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 +# InChIKey = RWKUXQNLWDTSLO-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 761.58 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +216.86 0.563439 +229.15 1.961603 +249.36 0.445186 +255.16 30.418753 +281.22 0.639955 +283.07 22.941013 +283.69 0.605175 +290.99 0.459098 +299.88 0.424318 +303.24 0.862549 +304.17 1.085142 +309.06 1.03645 +311.18 0.918197 +327 39.259878 +327.67 0.125209 +408.71 0.285198 +434.11 0.570395 +452.15 17.515303 +454.92 1.154702 +522.82 0.549527 +523.91 0.799944 +540.22 0.257373 +577.45 0.542571 +675.29 0.959933 +680.32 0.952977 +687.38 100 +720.6 0.326934 +724.88 1.112966 +730.25 1.648581 +739.87 0.73734 + +# SampleName = Phosphatidylinositol 18:0-22:5 +# InChI = InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = MQRZIONTIPBTLX-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.4965900001443515 +# MSLevel = MS2 +# IonizedPrecursorMass = 911.57 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.01 75.895914 +284.15 2.807578 +285.25 3.218443 +296.84 9.586852 +297.69 2.30541 +310.44 3.332572 +314.99 2.488016 +329.18 13.102031 +330.29 5.957544 +419.08 58.753709 +420.24 9.997717 +437.17 6.208628 +465.08 11.549874 +580.39 5.752111 +581.02 100 +581.94 8.673819 +599.28 16.023739 +600.04 6.939055 +625.12 2.30541 +627.22 19.379137 +644.79 2.442365 + +# SampleName = Sphingomyelin d18:1-C17:0 +# InChI = InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m1/s1 +# InChIKey = YMQZQHIESOAPQH-RGULYWFUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 775.59 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +232.01 0.933633 +263.01 1.214848 +281.09 0.79865 +285.35 6.917885 +286.08 0.87739 +301.3 2.384702 +329.13 7.829021 +330.16 8.32396 +356.22 1.777278 +403.33 1.012373 +417.87 1.901012 +445.08 1.867267 +446.26 1.124859 +461.91 1.091114 +463.14 8.222722 +674.23 0.674916 +684.83 1.732283 +701.21 100 +702.02 1.248594 +730.84 0.79865 + +# SampleName = Sphingomyelin d18:1-C18:0 +# InChI = InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m1/s1 +# InChIKey = LKQLRGMMMAHREN-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 789.61 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +326.64 0.062775 +327.39 0.039216 +420.1 0.0481 +480.47 0.03686 +715.27 100 +715.95 0.431473 +730.14 0.811951 + +# SampleName = Sphingomyelin d18:0-C18:0 +# InChI = InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 +# InChIKey = JCELSEVNSMXGKA-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.63 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +281.09 0.149254 +283.22 0.440299 +284.35 1.365672 +295.38 0.380597 +296.13 0.869403 +417.39 1.115672 +418.08 0.320896 +419.1 0.977612 +419.95 1.723881 +421.32 0.671642 +422.07 0.253731 +433.13 0.231343 +438.19 0.276119 +439.1 0.593284 +481.52 0.824627 +537.98 0.406716 +702.1 3.052239 +703.13 14.11194 +704.13 22.179104 +705.15 5.533582 +705.83 0.313433 +717.34 100 +718.15 0.19403 +731.39 0.533582 +732.3 1.201493 +748.24 0.526119 +791.25 0.94403 + +# SampleName = Sphingomyelin d18:2-C16:0 +# InChI = InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m1/s1 +# InChIKey = RYPRHPLEPBYJJE-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 759.57 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +326.97 5.302326 +391.49 1.186047 +613.59 1.27907 +673.48 2.046512 +676.78 4.325581 +677.74 3.395349 +685.26 100 +699.15 3.325581 + +# SampleName = Sphingomyelin d18:2-C18:0 +# InChI = InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h24,26,32,34,39-40,44H,6-23,25,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b26-24+,34-32+/t39-,40+/m1/s1 +# InChIKey = GCHHFAWECQPLHL-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 787.60 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +255.36 0.067509 +281.22 1.684508 +282.13 0.713666 +283.52 0.11573 +374.95 0.055722 +417.1 3.537253 +418.06 2.57284 +434.86 0.357904 +435.98 0.454346 +471.06 0.145734 +490.83 0.072867 +642.6 0.055722 +699.06 8.463261 +700.12 22.838375 +701.11 4.450231 +713.33 100 +714.01 0.174666 +726.72 1.042638 +728.11 0.761886 +749.56 0.128588 + +# SampleName = Phosphatidylserine 18:0-18:2 +# InChI = InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,38-39H,3-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b24-22-,30-28- +# InChIKey = VMDCGUSYZOIAGZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.53 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.07 46.704614 +279.87 9.10725 +283.25 15.038945 +308.02 4.763331 +419.15 19.59257 +420.07 6.02157 +523.36 4.104254 +669.26 9.826243 +690.75 1.198322 +699.13 100 +700.16 32.56441 +744.72 3.594967 + +# SampleName = Sphingomyelin d18:0-C18:0 +# InChI = InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 +# InChIKey = JCELSEVNSMXGKA-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.63 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +282.94 2.277992 +303.1 2.277992 +326.74 3.166023 +462.41 2.084942 +480.88 7.065637 +624.53 2.277992 +693.75 5.675676 +709.84 5.559846 +717.34 100 +731.71 16.061776 + +# SampleName = Phosphatidylinositol 19:0-20:4 +# InChI = InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,40,43-48,51-55H,3-12,14,16-18,20,22-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/b15-13-,21-19-,27-25-,33-31-/t40?,43-,44-,45+,46-,47-,48-/m1/s1 +# InChIKey = GQWBKIUFQRXJRP-KRPDKRKMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 899.56 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +297.05 76.195029 +298.3 8.33652 +303.14 17.342256 +304.05 2.10325 +333 1.051625 +433.06 81.032505 +434.2 12.122371 +439.01 9.120459 +439.96 4.684512 +456.65 1.66348 +595.12 100 +596.13 13.097514 +601.2 10.783939 +601.98 2.638623 +613.25 26.23327 +614.16 0.688337 +619.92 1.66348 +794.76 1.013384 +839.57 1.644359 + +# SampleName = Sphingomyelin d18:1-C17:0 +# InChI = InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m1/s1 +# InChIKey = YMQZQHIESOAPQH-RGULYWFUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 775.60 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +309.55 3.80757 +329.2 5.107159 +330.44 3.579571 +462.52 2.143183 +464.2 15.914273 +466.2 2.918377 +693.23 2.279982 +701.35 100 +716.61 1.869585 + +# SampleName = Sphingomyelin d18:1-C24:1 +# InChI = InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h35,37-38,40,45-46,50H,6-34,36,39,41-44H2,1-5H3,(H-,48,51,52,53)/b37-35-,40-38+/t45-,46+/m1/s1 +# InChIKey = RKEMFFRZTRUUOF-LYINUXIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 871.69 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +797.43 100 +812.32 2.011299 + +# SampleName = Sphingomyelin d18:1-C23:1 +# InChI = InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h34,36-37,39,44-45,49H,6-33,35,38,40-43H2,1-5H3,(H-,47,50,51,52)/b36-34-,39-37+/t44-,45+/m1/s1 +# InChIKey = DAOFAZSSTHCXTO-UVTBUIGASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.68 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +419.28 1.40794 +420.25 2.518325 +546.1 0.464475 +770.07 0.457218 +772.26 0.87089 +775.44 3.280354 +783.33 100 +784.26 0.145148 +787.88 1.698236 +798.36 4.122215 +807.04 0.70397 + +# SampleName = Phosphatidylcholine 16:0-18:0 +# InChI = InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3 +# InChIKey = PZNPLUBHRSSFHT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 820.61 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.26 0.361715 +283.13 0.360018 +508.05 0.212762 +549.98 0.042148 +675.38 0.101309 +746.13 100 +746.92 0.043967 +761.07 0.497414 + +# SampleName = Phosphatidylcholine 16:0-18:1 +# InChI = InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- +# InChIKey = QPHGOXQEXDWRIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 818.59 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.1 0.464048 +281.15 0.734739 +480.03 0.109345 +699.05 0.084066 +744.11 100 +744.96 0.046902 +758.7 0.253498 +759.34 0.260863 +804.26 0.041716 + +# SampleName = Phosphatidylcholine 16:0-22:4 +# InChI = InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,23-24,27,29,33,35,44H,6-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b21-20-,24-23-,29-27-,35-33- +# InChIKey = WYNABTBZGUFBIR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 868.61 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +688.44 1.781229 +725.4 2.169445 +730.57 2.62617 +794.09 100 +808.15 12.034711 + +# SampleName = Phosphatidylcholine 16:1-18:2 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29- +# InChIKey = XSSJXFBQZLYYFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.57 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.34 6.407165 +305.09 10.420255 +306.28 1.222873 +307.25 1.136755 +327.28 9.748536 +328.41 2.170169 +498.15 1.860145 +502.16 4.684809 +503.06 10.868068 +524.19 1.343438 +608.24 1.877368 +652.73 1.102308 +670.58 3.444712 +706.08 1.670685 +727.21 8.456769 +740.1 100 +741.02 1.136755 +754.45 7.733379 +757.55 0.843955 + +# SampleName = Phosphatidylcholine 16:1-22:6 +# InChI = InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- +# InChIKey = ALJYHFIRPGURAF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.56 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +763.95 4.017991 +773.43 3.838081 +788.19 100 +802.26 4.827586 +843.53 4.377811 +848.76 5.787106 + +# SampleName = LTC4 +# InChI = InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 +# InChIKey = GWNVDXQDILPJIG-OJJQZRKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2749160000285 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000101101001000101110010001100010001011101111110011001011011000101110100011100111111111110010000000000000000000000000000 +166.8 20 +178.96 70 +181.04 30 +210.08 40 +228 20 +228.16 20 +254.08 100 +272 90 +333.04 50 +351.12 30 +588.56 20 +606.32 50 + +# SampleName = PGF2a +# InChI = InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 +# InChIKey = PXGPLTODNUVGFL-FKSLSLAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718119999422 +# MSLevel = MS2 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000100000000000011100001001000010001000101110100001001111011000000110010011001010110101100011000000000000000000000000000 +79.52 1.388889 +83.093 2.777778 +99.2 2.314811 +109.12 0.925922 +110.88 2.777778 +112.96 0.925922 +113.2 1.851856 +115.12 0.925922 +118.88 0.925922 +119.12 2.777778 +120.96 1.388889 +122.96 1.851856 +125.24 1.388889 +141.12 1.851856 +145 2.777778 +147.12 6.944444 +149.063 2.777778 +163.07 6.944444 +165.124 38.425922 +167.04 1.388889 +167.2 3.7037 +171.12 3.240744 +173.04 3.240744 +173.28 1.388889 +175.12 6.018522 +176.32 0.925922 +177.04 2.777778 +179.04 2.314811 +179.22 1.388889 +180.08 0.925922 +181.04 3.240744 +187.04 1.388889 +191.12 2.777778 +193.107 100 +201.12 2.314811 +205.088 4.166667 +211.04 2.777778 +213.12 1.388889 +217.2 1.851856 +219.175 14.814811 +229.156 15.740744 +245.171 7.407411 +247.165 26.388889 +247.52 1.388889 +254.96 1.851856 +255.12 2.314811 +263.176 15.740744 +273.2 2.314811 +279.12 0.925922 +291.04 1.388889 +291.2 0.925922 +309.2 1.388889 + +# SampleName = PGF2a +# InChI = InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 +# InChIKey = PXGPLTODNUVGFL-FKSLSLAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718119999422 +# MSLevel = MS2 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000100000000000011100001001000010001000101110100001001111011000000110010011001010110101100011000000000000000000000000000 +70.88 1.66666 +80.8 3.33334 +81.04 2.5 +83.067 17.5 +93.12 4.16666 +97.04 2.5 +97.2 1.66666 +109.12 6.66666 +111.12 4.16666 +112.987 5.83334 +113.2 2.5 +119.2 5 +123.04 3.33334 +125.12 4.16666 +135.04 1.66666 +135.28 1.66666 +147.086 12.5 +149.28 4.16666 +159.12 1.66666 +161.04 5 +162.88 1.66666 +163.2 5.83334 +165.147 67.5 +170.99 4.16666 +171.12 4.16666 +173.06 13.33334 +175.12 5.83334 +177.2 4.16666 +180 1.66666 +181.2 5 +187.04 3.33334 +189.12 3.33334 +191.08 6.66666 +193.077 100 +201.13 10 +211.04 5 +219.128 13.33334 +227.2 1.66666 +229.147 13.33334 +229.36 3.33334 +243.12 2.5 +245.12 2.5 +247.072 13.33334 +247.2 5 +263.04 2.5 +263.2 3.33334 + +# SampleName = PGF2a +# InChI = InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 +# InChIKey = PXGPLTODNUVGFL-FKSLSLAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718119999422 +# MSLevel = MS2 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000100000000000011100001001000010001000101110100001001111011000000110010011001010110101100011000000000000000000000000000 +83.04 2.028988 +93.12 1.73913 +96.96 0.869565 +97.2 0.579708 +111.2 1.159423 +113.28 0.579708 +119.04 1.159423 +136.96 0.869565 +137.147 1.159423 +147.04 2.898553 +147.28 1.449273 +149.12 1.449273 +153.04 1.73913 +161.12 0.579708 +163.12 6.086957 +163.36 1.449273 +165.12 33.623186 +167.28 1.159423 +171.092 15.652174 +173.14 4.347826 +175.05 4.637683 +176.96 1.159423 +177.2 0.579708 +180 2.318838 +181.126 5.217391 +189.12 1.449273 +191.127 7.246379 +193.098 100 +194.96 1.159423 +201.18 2.608696 +209.12 1.73913 +211.055 2.898553 +216.983 1.159423 +217.28 1.159423 +219.088 9.855075 +227.2 0.579708 +229.19 13.913043 +238.08 1.159423 +245.04 6.666664 +247.148 38.840577 +248.08 0.579708 +255.04 1.449273 +255.2 0.869565 +263.137 11.594205 +265.2 1.449273 +273.14 6.666664 +281.04 2.608696 +281.2 2.318838 +291.156 8.695652 +299.2 1.159423 +309.2 1.159423 + +# SampleName = PGF2a +# InChI = InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1 +# InChIKey = PXGPLTODNUVGFL-FKSLSLAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718119999422 +# MSLevel = MS2 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000100000000000011100001001000010001000101110100001001111011000000110010011001010110101100011000000000000000000000000000 +70.8 4.651173 +81.08 4.651173 +82.8 3.488372 +90.8 3.488372 +92.88 3.488372 +93.04 4.651173 +107.04 2.325572 +110.96 3.488372 +112.96 4.651173 +113.12 3.488372 +117.04 4.651173 +119.058 26.744179 +120 2.325572 +122.96 3.488372 +137.28 2.325572 +139.12 3.488372 +144.08 3.488372 +145.12 5.813945 +147.069 16.279062 +148.24 2.325572 +149.2 2.325572 +151.12 5.813945 +155.04 3.488372 +161.04 9.302317 +163.04 22.093035 +165.091 100 +170.96 5.813945 +173.04 4.651173 +175.072 6.976745 +181.12 3.488372 +189.12 5.813945 +191.12 8.139545 +192.88 13.95349 +193.101 52.325586 +201.04 11.627917 +201.173 11.627917 +219.04 11.627917 +224.96 2.325572 +227.04 2.325572 +229.12 2.325572 +229.28 4.651173 +245.04 8.139545 +247.093 4.651173 +263.12 2.325572 + +# SampleName = Phosphatidylcholine alkyl 16:0-20:1 +# InChI = InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- +# InChIKey = ZWYHSOBLODWFSU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 832.64 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +280.07 0.687207 +281.13 0.984996 +325.42 1.740923 +336.86 0.618486 +361.24 0.973543 +742.36 1.603482 +745.71 2.416676 +750.43 1.981445 +758.3 100 + +# SampleName = Phosphatidylcholine alkyl 18:0-18:1 +# InChI = InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,43H,6-30,32,34-42H2,1-5H3/b33-31- +# InChIKey = NQZXFMSISYRTSE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 832.65 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.22 2.782521 +727.84 1.356102 +745.28 6.288297 +746.12 1.868408 +750.35 0.512305 +751.13 1.4666 +758.2 100 +758.86 3.284782 +796.1 0.853842 + +# SampleName = Phosphatidylcholine lyso 17:0 +# InChI = InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 +# InChIKey = ODFZXVWAVNPFPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 568.36 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +243.15 2.419212 +386.76 1.571605 +388.5 2.260286 +396.8 1.024192 +427.07 3.125552 +453.76 2.366237 +477.91 2.066043 +480.83 8.175879 +485.95 2.030726 +494.15 100 +494.76 0.529755 +504.66 3.125552 +508.46 3.743599 +532.29 0.723998 +537.02 4.732474 + +# SampleName = Phosphatidylcholine lyso 16:1 +# InChI = InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h15-16,23,26H,5-14,17-22H2,1-4H3/b16-15- +# InChIKey = GMEZONVWGDDWOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.33 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +196 0.550017 +199.74 2.01673 +261.03 0.492724 +327.21 1.329208 +408.37 1.604217 +411.11 1.466713 +433.69 1.340667 +452.54 0.618769 +461.66 1.065658 +463.32 1.432336 +467.14 1.558382 +469.98 0.836484 +478.12 100 +491.95 1.604217 +492.75 4.594935 +509.33 0.618769 + +# SampleName = Phosphatidylcholine lyso 20:1 +# InChI = InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- +# InChIKey = IDRKESNUEGURSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 608.39 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +255.22 1.698334 +282.38 0.891625 +459.87 0.62626 +461.96 0.382125 +465.6 0.445813 +480.15 2.558115 +509.68 2.409511 +517.74 1.698334 +526.34 2.558115 +527.11 1.358667 +534.04 100 +534.66 4.893323 +547.96 0.679333 +609.48 0.806708 + +# SampleName = Phosphatidylcholine lyso 20:4 +# InChI = InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,20-19- +# InChIKey = XHKVQFBZSMLFNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 602.35 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +203.04 0.69815 +297.87 0.342405 +426.22 0.266809 +443.17 0.217894 +528.1 100 +537.88 0.591427 +542.54 0.524724 +552 5.216115 +585.08 0.418001 + +# SampleName = Phosphatidylethanolamine 16:0-18:2 +# InChI = InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- +# InChIKey = JXRDSKPCJNWQEG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 714.51 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.02 28.83857 +256.17 2.035364 +279.06 100 +280.14 8.815672 +433.82 0.7463 +434.77 0.267142 +447.83 0.313785 +451.36 0.385871 +452.03 8.196582 +453.14 1.395073 +459.09 0.928635 +585.61 0.602129 +623.86 0.674214 +714.89 0.148412 + +# SampleName = Phosphatidylethanolamine 16:0-20:3 +# InChI = InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- +# InChIKey = FOZMADPVSAYPHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 740.52 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.13 42.638115 +278.96 4.30816 +281.03 5.372529 +287.56 1.051698 +305.1 100 +306.15 5.562595 +434.3 1.241764 +452.14 14.445008 +453.24 2.306133 +479.17 1.43183 +502.24 2.192093 +655.71 1.393817 + +# SampleName = Phosphatidylethanolamine 16:1-20:4 +# InChI = InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- +# InChIKey = TUAWQIYXFSBSNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.49 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.01 46.181221 +254.26 7.870244 +259.26 7.979743 +264.7 0.752806 +274.98 2.313167 +281.04 4.160964 +303.09 100 +304.05 14.111689 +432.13 3.326033 +450.03 20.038325 +450.69 3.558719 +500.23 1.697235 +552.37 1.136053 +553.95 1.46455 +651.55 1.218177 +662.37 2.450041 +690.24 1.286614 +736.34 1.751985 + +# SampleName = Phosphatidylethanolamine 16:1-18:1 +# InChI = InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,37H,3-24,29-36,40H2,1-2H3,(H,43,44)/b27-25-,28-26- +# InChIKey = HGDJXBPLHZFXGO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 714.51 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.02 100 +254.03 17.831612 +281.22 84.29309 +282.26 3.951549 +403.13 1.131851 +450.05 20.571882 +478.15 11.358221 +550.97 2.025417 +551.9 0.913423 +552.66 5.718824 +610.67 1.012708 +623.77 2.482129 +624.82 5.897538 +626.03 4.606831 + +# SampleName = Phosphatidylethanolamine 18:0-20:2 +# InChI = InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30- +# InChIKey = BDTZWAMVDWXHLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5292139999255596 +# MSLevel = MS2 +# IonizedPrecursorMass = 770.57 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +283.21 45.148498 +284.22 4.17651 +289.16 0.523118 +307.13 100 +308.12 10.352683 +309.62 0.497806 +416.95 0.497806 +461.94 0.548431 +480.21 7.500844 +481.05 2.683091 +485.91 0.548431 +503.81 2.843402 +688.42 0.548431 +694.25 1.889976 + +# SampleName = Phosphatidylethanolamine 18:0-18:1 +# InChI = InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- +# InChIKey = YNUVHPZRNQDFHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.879149999965193 +# MSLevel = MS2 +# IonizedPrecursorMass = 744.55 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +214.15 0.177853 +281.1 100 +282.2 5.547439 +283.14 34.992471 +284.19 1.995431 +418.89 0.052963 +460.23 0.794447 +462.19 1.153856 +463.52 0.075405 +478 1.01853 +478.6 0.215331 +480.05 14.985648 +481.06 0.731722 +481.76 0.022218 +680.55 0.208711 +701.07 0.055432 +724.41 0.155972 + +# SampleName = Phosphatidylethanolamine 18:0-18:2 +# InChI = InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28- +# InChIKey = CJVLBVKIFVTUPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 742.54 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +278.99 100 +280.16 10.856397 +281.16 1.493473 +283.07 42.94517 +283.94 4.245431 +284.59 0.232376 +307.54 0.328982 +406.09 0.248042 +420.95 0.164491 +446.87 0.167102 +458.08 0.509138 +461.73 0.462141 +462.36 0.148825 +475.92 0.613577 +477.05 0.224543 +480.2 12.911227 +481.44 1.45953 +531.97 0.950392 +723.82 0.18799 + +# SampleName = Phosphatidylethanolamine 18:2-20:4 +# InChI = InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- +# InChIKey = VTQZPEHDNCIYJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.51 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.15 18.079842 +279.03 41.735401 +280.15 2.342461 +285.3 3.56318 +303.05 100 +304.12 40.613659 +387.22 3.266249 +451.7 2.936325 +474.43 4.618938 +476.1 29.099307 +477.11 2.573408 +481.98 6.202573 +499.79 13.361927 +588.26 2.342461 +687.86 12.075223 +701.87 12.768063 +703.2 1.979545 +742.96 7.423293 + +# SampleName = Phosphatidylethanolamine 18:2-18:2 +# InChI = InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,39H,3-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b23-21-,24-22-,29-27-,30-28- +# InChIKey = WDBJINMJHHHMJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 738.51 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +278.53 4.258944 +279.15 100 +279.87 7.495741 +476.18 16.865417 +477.07 4.497445 +562.34 5.621806 +631.13 4.804089 +637.01 8.279387 +677.37 3.918228 + +# SampleName = Phosphatidylethanolamine 18:0-22:1 +# InChI = InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- +# InChIKey = HHIOTAKOFGPHDM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.5205940000887495 +# MSLevel = MS2 +# IonizedPrecursorMass = 800.62 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +239 0.571333 +283.16 27.255923 +284.23 0.663754 +307.46 0.663754 +309.17 6.94001 +310.04 1.604772 +311.3 13.325492 +312.45 1.890439 +337.13 100 +338.11 21.761049 +338.71 0.772979 +480.17 12.552512 +481.12 1.176273 +506.46 1.327508 +573.59 0.571333 +620.52 1.873635 +633.82 0.99143 +637.82 0.394892 +681.06 1.361116 +704.63 0.848597 +709.79 1.134263 +713.18 1.327508 +717.78 2.613006 +740.4 1.167871 +756.09 2.184507 +765.94 1.193077 + +# SampleName = Phosphatidylethanolamine 22:4-20:4 +# InChI = InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22-24,27-30,33-36,45H,3-13,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- +# InChIKey = UBLNXNRMLGUFLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.54 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.33 8.425787 +285.14 1.67916 +295.1 4.197901 +303.11 100 +304.26 4.977511 +331.12 78.890555 +332.34 4.677661 +499.99 10.704648 +505.84 2.008996 +527.52 7.256372 +528.22 10.824588 +528.97 5.907046 +652.87 6.086957 +740.07 41.25937 +754.81 2.698651 +755.43 2.518741 + +# SampleName = Phosphatidylethanolamine 22:6-22:6 +# InChI = InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RBDNSJMXMWTPCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.51 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +283.18 44.085587 +284.16 2.482842 +309.2 2.099314 +327.02 100 +327.95 13.766653 +419 1.635042 +437.17 1.231328 +450.08 0.867985 +463.88 0.726686 +479.96 3.007671 +506.13 1.958014 +524.23 69.51958 +525.22 5.490513 +746.88 9.870811 +747.6 0.787243 +760.2 2.563585 +790 2.543399 + +# SampleName = Phosphatidylethanolamine 22:6-24:6 +# InChI = InChI=1S/C51H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17-18,20-21,23,25-28,31-34,37-40,49H,3-5,7,10,13,16,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,11-9-,14-12-,17-15-,20-18-,23-21-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38- +# InChIKey = RYRYLVYZMTURGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 862.54 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +267.86 7.296137 +283.22 38.013489 +311.07 22.072348 +312.13 4.41447 +327.23 98.22195 +328.23 4.782342 +355.05 100 +356.2 11.22011 +506.91 3.740037 +552.06 71.367259 +553.15 29.981606 +685.78 6.621704 +697.76 3.372164 +788.21 64.745555 +825.27 2.697731 + +# SampleName = Phosphatidylethanolamine 22:4-22:6 +# InChI = InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23-26,29-32,35-38,47H,3-5,7,9-11,13,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = UFXLSRZZVFZURD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.7709139999860781 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.54 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +248.78 1.451398 +265.27 1.531292 +278.93 1.38482 +283.13 69.906791 +284.01 0.399467 +287.32 4.620506 +301.3 2.370173 +303.25 4.154461 +309.14 0.932091 +313.6 1.83755 +327.06 100 +328.15 11.864181 +330.47 3.195739 +331.12 93.954727 +332.03 12.117177 +354.97 2.969374 +437.36 0.852197 +466.79 0.772304 +510.2 1.398136 +523.98 11.424767 +528.03 48.761651 +528.94 8.548602 +553 1.158455 +629.35 1.238349 +686.52 1.011984 +730.87 1.624501 +736.58 0.852197 +751.54 1.158455 +764.06 56.058589 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:1 +# InChI = InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33,36,40H,3-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b30-28-,36-33+ +# InChIKey = GJEZRMBBMQUCBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 728.56 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +267.05 0.1412 +281.12 100 +282.17 4.735597 +309.33 0.794347 +403.17 0.529458 +437.51 0.11167 +446.21 3.521154 +447.18 0.274678 +460.08 0.204397 +464.1 21.477772 +465.22 1.275412 +496.11 0.027699 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:4 +# InChI = InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = QDRJMAHGAQYRIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.0143379998435194 +# MSLevel = MS2 +# IonizedPrecursorMass = 722.51 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +205.43 0.047826 +218.96 0.03397 +230.97 0.11867 +239.35 0.136325 +255.16 0.886115 +256.24 0.705316 +259.01 7.806525 +260.19 0.225942 +267.19 0.243151 +283.17 0.066375 +285.11 0.385957 +301.44 0.149734 +303.09 100 +304.08 2.584594 +375.06 0.446074 +391.23 0.109507 +392.3 0.220132 +409.3 0.03397 +418.11 4.392805 +419.15 0.157556 +436.09 36.150575 +437.21 1.347163 +465.31 0.194431 +466.37 0.217227 +482.24 0.235552 +482.95 0.038663 +484.93 0.107049 +525.1 0.075091 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:5 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = UZKXXUJVNWVEAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +257.09 14.753273 +258.04 1.107754 +264.77 1.393085 +283.16 9.013092 +284 1.49379 +285.37 1.309164 +301.04 100 +301.91 8.475999 +303.01 6.797583 +329.03 2.030883 +416.5 2.114804 +419.23 0.738503 +436.27 2.131588 +437.07 1.611279 +446.18 6.109433 +464.24 38.200739 +465.3 7.938906 +482.37 3.222558 +655.85 0.822424 +711.19 1.393085 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-24:4 +# InChI = InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,34,36,39,42,46H,3-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,36-34-,42-39+ +# InChIKey = LAUMCRQBKCWQHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.085278000071412 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.61 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +305.27 0.916357 +315.51 2.156539 +340.89 0.875017 +357.16 0.420284 +359.15 100 +360.25 32.727022 +402.89 1.577787 +409.35 0.6821 +446.16 1.722475 +464.26 21.365578 +465.12 6.910569 +501.04 0.564972 +538.47 0.330715 +665.35 0.640761 +674.83 0.213587 +724.25 0.413394 +732.19 12.863442 +745.54 1.426209 +762.66 1.226402 +788.98 0.578752 +805.71 1.302191 + +# SampleName = Phosphatidylserine 18:1-20:1 +# InChI = InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,40-41H,3-28,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b31-29-,32-30- +# InChIKey = OHVPXIJWGQXNSY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.3584539999792469 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.56 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +240.39 0.304925 +281.15 1.646592 +283.32 0.620013 +284.25 1.407735 +305.21 1.392489 +309.22 5.463231 +310.22 1.499212 +326.77 0.304925 +327.93 0.574275 +417 8.243126 +418.22 0.330335 +418.96 3.399909 +420.08 0.889363 +421.08 0.452305 +435.18 0.716573 +437.64 0.919856 +439.17 0.78264 +440.81 0.24394 +441.87 0.594603 +445.02 14.336535 +446.04 3.425319 +463.25 2.581694 +522.2 1.37216 +564.06 0.731819 +701.02 0.940184 +725.14 4.838136 +726.56 59.414545 +727.2 100 +728.29 52.274229 +752.77 0.965594 +753.61 0.274432 +756.93 0.477715 +773.85 0.533618 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-18:1 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+ +# InChIKey = IEKMVBFEEDNXGT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +265.13 0.106601 +281.16 100 +282.19 3.006472 +309.23 0.129887 +401.25 0.059122 +402.39 0.089922 +444.16 3.777288 +445.08 0.314685 +459.62 0.032451 +462.13 21.048112 +463.07 0.890299 +490.37 0.231782 + +# SampleName = Phosphatidylserine 19:0-22:6 +# InChI = InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- +# InChIKey = KQUCBTRVYDUHMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 848.54 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.2 0.424032 +283.06 0.26237 +302.96 0.821562 +432.87 1.105133 +451.14 0.893117 +462.83 0.156362 +464.15 0.469085 +480.11 0.214666 +500.47 0.243818 +610.95 0.172263 +693.99 0.588344 +719.64 0.222617 +747.23 1.423157 +750.1 1.836589 +761.08 6.119312 +762.08 0.935521 +766.23 100 +767.32 0.760607 +771.44 0.156362 +773.32 0.641348 +774.24 0.993825 +790.33 0.294172 +797.87 0.349826 +802.19 0.243818 + +# SampleName = Phosphatidylserine 18:1-22:0 +# InChI = InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31,33,42-43H,3-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b33-31- +# InChIKey = RGMUYILZSPVWSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.691354000148749 +# MSLevel = MS2 +# IonizedPrecursorMass = 844.61 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.11 0.824679 +283.21 1.517003 +339.37 4.041947 +340.12 0.936673 +367.56 1.588271 +403.15 1.405009 +417.3 0.590511 +444.92 4.143759 +447.09 0.895948 +473.06 0.712686 +475.25 13.174506 +476.25 0.99776 +493.03 1.832621 +493.82 0.824679 +516.05 0.590511 +680.97 1.567909 +691.76 0.906129 +704.13 0.539605 +757.25 100 +758.3 16.636123 +762.64 4.174303 +770.17 1.812258 +772.4 1.863164 +780.83 1.598452 +800.68 1.455915 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-20:4 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+ +# InChIKey = YJPYELPDWSEQHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +217.23 0.055001 +230.85 0.250598 +232.99 0.146128 +259.12 9.962736 +260.08 0.426993 +265.08 0.364506 +266.66 0.121394 +267.9 0.086896 +281.24 0.043936 +283.41 0.52951 +285.21 0.323174 +300.95 0.234325 +303.08 100 +304.2 5.063707 +401.19 0.108376 +444.22 6.801295 +445.35 0.359299 +462.06 46.71863 +463.13 3.119783 +485.1 0.096659 + +# SampleName = Phosphatidylcholine 16:0-18:3 +# InChI = InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h18,20,23,25,29,31,40H,6-17,19,21-22,24,26-28,30,32-39H2,1-5H3/b20-18-,25-23-,31-29- +# InChIKey = LTFQLMSVQQIRBG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 814.55 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +259.08 15.793884 +303.03 47.507331 +304.08 20.234604 +307.01 2.848764 +309.38 3.309594 +331.17 29.912023 +332.17 3.100126 +527.93 20.988689 +728.1 2.597403 +739.95 100 +751.11 3.770423 + +# SampleName = Phosphatidylserine 18:1-22:6 +# InChI = InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- +# InChIKey = ZBHJZQBBODCTLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.408261999993556 +# MSLevel = MS2 +# IonizedPrecursorMass = 832.51 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +240.57 0.179908 +254.99 0.465645 +279.05 0.195783 +281.13 5.114162 +284.17 0.25928 +296.83 0.48152 +327.08 1.537159 +390.66 0.436543 +391.3 0.24076 +417.1 18.289811 +418.26 0.851919 +435.04 3.259518 +436.25 0.50004 +463.02 2.516073 +463.94 0.865148 +481.11 0.343943 +522.07 0.150806 +553.12 6.307379 +577.19 6.159219 +745.01 100 +746.09 21.565204 +746.77 0.124348 +750.44 0.164034 +757.93 0.150806 +788.46 0.195783 + +# SampleName = Phosphatidylethanolamine alkenyl 20:0-22:6 +# InChI = InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+ +# InChIKey = GWWKPJFGKBNJDJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.58 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +229.15 2.204478 +254.97 1.805242 +256.28 1.753168 +283.17 61.048429 +284.14 6.925881 +309.04 2.308627 +327.03 72.608922 +328.05 11.664642 +431.04 1.787884 +474.29 19.770873 +475.07 4.981774 +492.21 100 +493.17 20.951224 +641.16 2.048256 +701.31 3.037667 +702.45 1.215067 +715.48 2.135046 +716.48 1.839958 +717.98 7.533414 +719.13 11.803506 +720.13 9.113001 +722.45 1.527513 +741.36 1.909391 +775.33 0.919979 +785.4 2.308627 + +# SampleName = Phosphatidylcholine 16:0-20:5 +# InChI = InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- +# InChIKey = RKFHFBWDNSYADY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.54 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +248.78 1.451398 +265.27 1.531292 +278.93 1.38482 +283.13 69.906791 +284.01 0.399467 +287.32 4.620506 +301.3 2.370173 +303.25 4.154461 +309.14 0.932091 +313.6 1.83755 +327.06 100 +328.15 11.864181 +330.47 3.195739 +331.12 93.954727 +332.03 12.117177 +354.97 2.969374 +437.36 0.852197 +466.79 0.772304 +510.2 1.398136 +523.98 11.424767 +528.03 48.761651 +528.94 8.548602 +553 1.158455 +629.35 1.238349 +686.52 1.011984 +730.87 1.624501 +736.58 0.852197 +751.54 1.158455 +764.06 56.058589 + +# SampleName = Phosphatidylcholine 16:0-20:4 +# InChI = InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,21-22,25,27,31,33,42H,6-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b18-16-,22-21-,27-25-,33-31- +# InChIKey = YRCYEVIWNSLKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 840.58 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.29 0.118305 +285.26 0.024485 +303.13 0.491468 +391.21 0.030489 +462.28 0.030606 +480.18 0.065215 +695.46 0.038729 +720.82 0.04226 +721.52 0.038729 +766.11 100 +766.84 0.199648 +781.06 0.584346 +790.32 0.044732 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:2 +# InChI = InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h26,28,31-34,37,40,44H,3-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b28-26-,33-31-,34-32-,40-37+ +# InChIKey = AINWEGSZBADWKE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579999682217 +# MSLevel = MS2 +# IonizedPrecursorMass = 780.59 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +282.71 0.351413 +286.67 0.518245 +287.46 0.248474 +307.36 0.830612 +308.14 0.575039 +309.22 4.62516 +310.2 0.919353 +331.1 4.692603 +332.09 4.721 +333.25 1.519239 +335.12 100 +336.03 14.209144 +336.68 0.088741 +339.48 0.110038 +359.34 0.248474 +444.03 1.938095 +445.01 0.521795 +462.19 17.552889 +463.25 3.446685 +464.35 0.514695 +465.34 1.891949 +466.3 0.827062 +470.88 0.37271 +474.25 0.269771 +488.14 0.418856 +491.09 0.347863 +616.15 0.209428 +618.5 0.791566 +699.04 0.291069 +719.94 0.894505 +780.96 0.766719 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:4 +# InChI = InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = LLGDMLIODPBDGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 776.56 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.16 0.630371 +265.04 0.308062 +287.16 3.717712 +288.22 0.541393 +311.21 0.041666 +313.12 0.1793 +328.2 0.05887 +329.07 0.216396 +331.13 100 +332.21 11.106631 +401.04 0.629296 +402.2 0.154569 +443.63 0.110214 +444.24 3.412069 +445.19 0.652683 +462.06 24.713242 +463.1 4.920659 +463.9 0.062365 +510.03 0.10887 +694.42 0.119085 +702.61 0.033333 +715.68 0.08172 +717.3 0.05887 + +# SampleName = Phosphatidylcholine 16:0-20:3 +# InChI = InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- +# InChIKey = XWDUIGPTBYOBBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 842.59 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +255.35 0.427225 +304.93 1.012681 +331.26 0.084767 +359.02 0.110762 +377.37 0.25091 +557.56 0.053121 +742.08 0.276905 +755.03 0.058772 +768.16 100 +768.94 0.20231 +782.91 0.542508 +798.03 0.053121 +824.21 0.128846 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = QBAQUPWJTLVJBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999868844 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +218.68 0.663746 +260.92 0.922607 +266.61 0.670384 +279.07 100 +280.31 8.071154 +307.18 1.088544 +446 4.86526 +447.42 1.798752 +464.29 15.173238 +465.28 1.075269 +496.73 0.504447 +553.39 0.398248 +666.5 0.78322 +711.57 0.318598 +726.82 0.78322 + +# SampleName = Phosphatidylethanolamine alkenyl 20:1-18:2 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- +# InChIKey = GPGJCRAIGHOCDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.35 3.1512 +279.14 100 +280.23 34.692108 +330.19 2.168257 +462.19 2.833189 +473.93 1.185314 +475.37 1.011853 +492.25 21.971668 +493.09 7.574443 +631 11.448395 + +# SampleName = Phosphatidylcholine alkyl 18:0-20:4 +# InChI = InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33- +# InChIKey = VEJXVXTVFCQWMP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.63 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +463.13 1.748781 +672 2.774508 +751.25 0.992097 +772.61 0.80713 +780.22 100 +781.21 0.80713 +795.09 2.824954 + +# SampleName = Phosphatidylethanolamine alkenyl 19:0-20:4 +# InChI = InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,36,39,43H,3-12,14,16-18,20,22-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b15-13-,21-19-,27-25-,33-31-,39-36+ +# InChIKey = OVZSKAHQJGVGGL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03546999994341604 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.56 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +251.12 4.067266 +259.15 12.240907 +281.37 5.201408 +303.12 100 +304.06 12.553774 +335.75 2.737583 +449.1 2.307391 +460.03 2.737583 +461.46 2.933125 +478.15 54.673445 +690.58 6.179116 + +# SampleName = Phosphatidylethanolamine alkenyl 20:1-18:2 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- +# InChIKey = GPGJCRAIGHOCDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +261.35 3.1512 +279.14 100 +280.23 34.692108 +330.19 2.168257 +462.19 2.833189 +473.93 1.185314 +475.37 1.011853 +492.25 21.971668 +493.09 7.574443 +631 11.448395 + +# SampleName = Phosphatidylethanolamine alkyl 18:0-20:4 +# InChI = InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30- +# InChIKey = DTYWTGFWGGLGBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03547000005710288 +# MSLevel = MS2 +# IonizedPrecursorMass = 752.56 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.09 7.392392 +260.51 0.32032 +286.45 0.32032 +303.15 100 +304.14 10.775776 +307.35 1.461461 +309.2 0.840841 +333.17 11.386386 +334.29 1.596597 +405.1 1.181181 +418.26 0.235235 +435.82 0.690691 +448.15 4.924925 +449.34 0.405405 +466.1 61.691692 +467.15 10.695696 + +# SampleName = Phosphatidylcholine alkyl 18:0-22:6 +# InChI = InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35- +# InChIKey = QBZALASVZLFAHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.62 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +290.03 3.379828 +501.84 2.467811 +764.06 28.540773 +766.1 3.701717 +784.13 36.266094 +804.14 100 +820.54 10.354077 + +# SampleName = Phosphatidylethanolamine lyso 18:0 +# InChI = InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28) +# InChIKey = KIHAGWUUUHJRMS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.4364939999845774 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.31 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +195.9 2.108311 +213.95 0.99472 +255.1 0.035734 +283.06 100 +284.15 2.240308 +419.13 0.393075 +438.1 0.169919 + +# SampleName = Phosphatidylethanolamine lyso 20:4 +# InChI = InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- +# InChIKey = SOFGMCJQWLTKCE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.736622000009902 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.28 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +152.89 0.281038 +173 0.087219 +191.13 0.052331 +195.85 0.587272 +204.88 0.516528 +213.86 2.938298 +259.09 4.614833 +285.09 0.25681 +300.82 0.30042 +302.99 100 +304.05 0.768493 +358.61 0.855711 +379 0.091095 +402.97 0.158932 +422.07 0.122106 +426.13 0.199634 +456.36 0.046517 +486.02 0.068806 +501.55 0.041671 + +# SampleName = Phosphatidylethanolamine lyso 22:6 +# InChI = InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- +# InChIKey = TWBVHOYVCUOMJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7366219999530585 +# MSLevel = MS2 +# IonizedPrecursorMass = 524.28 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011100111111111110010000000000000000000000000000 +152.97 0.061593 +163.34 0.089231 +176.94 0.690946 +188.92 0.122396 +191.07 3.431829 +195.81 0.553546 +203.1 0.298489 +205.31 0.052117 +209.04 0.057645 +213.9 4.365988 +217.11 0.133451 +224.99 0.18241 +229.05 3.274688 +231.03 0.165827 +248.86 1.049448 +283.03 48.276189 +284.03 0.455629 +309.07 0.626984 +327.03 100 +328.14 1.152892 +343.84 0.056855 +347.85 0.082914 +380.08 0.0916 +381.17 0.070279 +382.24 0.387719 +383.12 0.097127 +410.18 0.074227 +425.49 0.074227 +432.19 0.232947 +439.72 0.110551 +440.8 0.052907 +441.74 0.165827 +449.53 0.029217 +463.6 0.327706 +503.85 0.197413 + +# SampleName = Phosphatidylserine 18:0-22:5 +# InChI = InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,42-43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = KMPUODCMAGXMDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.54 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +267.77 0.472387 +282.56 0.21123 +283.19 5.726246 +284.18 2.507873 +286.31 0.449343 +329.13 1.639911 +340.98 0.545357 +418.99 18.830171 +420.03 2.964897 +421.35 0.660573 +437.06 1.785851 +438.08 0.645211 +439 0.668254 +464.93 5.322989 +465.73 1.048468 +482.65 0.706659 +522.14 0.418619 +524.39 0.902527 +594.09 0.21123 +668.4 1.505492 +718.09 1.140641 +748.38 8.767955 +749.04 100 +750.1 13.023274 +751.3 1.106076 +752.18 0.718181 +766.79 0.192027 +772.22 0.668254 +818.67 0.234273 +835.59 2.323527 +836.28 7.976803 + +# SampleName = Phosphatidylserine 18:0-22:6 +# InChI = InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- +# InChIKey = LYYHRRPTEXPVOR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.53 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241 0.103698 +255.14 0.424477 +280.64 0.045944 +281.26 0.100509 +283.17 5.969495 +284.14 0.144681 +298.84 0.093187 +315.11 0.052203 +326.98 0.457193 +328.08 0.037794 +391.15 0.629157 +409.02 0.087517 +417.19 0.08988 +419.07 17.042996 +420.02 0.576009 +437.1 3.221257 +438.11 0.31452 +462.98 4.207335 +463.84 0.199837 +481.21 0.424123 +523.97 0.558175 +525 0.211884 +553.09 7.784095 +553.78 0.053739 +571.26 0.179523 +579.08 6.205474 +579.76 0.029645 +597.02 0.130981 +667.39 0.129446 +744.03 0.096966 +747.09 100 +748.14 6.447121 +834.17 0.082203 + +# SampleName = Phosphatidylserine 18:1-18:1 +# InChI = InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,38-39H,3-26,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27-,30-28- +# InChIKey = JTUPNPXBWXOEFZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.53 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.23 6.242112 +282.18 1.164203 +336.85 0.033617 +415.65 0.064285 +417.02 17.396997 +418.05 2.529518 +434.94 2.948843 +436.07 0.274832 +503.83 0.089055 +521.98 0.186367 +625 0.116184 +626.02 0.113825 +699.12 100 +700.2 20.461435 + +# SampleName = Phosphatidylethanolamine 16:0-16:0 +# InChI = InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42) +# InChIKey = SLKDGVPOSSLUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 690.51 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +195.9 1.043148 +255.09 100 +256.22 7.835467 +356.19 0.711238 +452.12 12.897108 +568.32 1.055002 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-24:5 +# InChI = InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,28,30,34,36,39,42,46H,3-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ +# InChIKey = OXSYLAKUJGJRGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.2646579998545349 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.59 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +259.12 3.144064 +260.04 0.66479 +267.25 0.500547 +278.99 0.633505 +283.09 2.111685 +284.04 3.370874 +285.14 0.398874 +313.27 15.172845 +314.17 1.759737 +326.96 6.45237 +327.98 7.781949 +355.03 0.492726 +357.03 100 +358.13 20.678868 +403.07 1.947443 +446.24 5.865791 +464.25 38.682934 +465.28 9.776318 +477.38 0.797748 +481.2 1.204442 +492.17 3.699359 +493.04 8.743939 +494.17 0.492726 +512.31 1.157516 +702.4 0.805569 +728.22 1.134053 +729.55 1.157516 +730.39 1.0402 +744.24 1.055842 +746.4 0.954169 +766.28 0.758642 +787.9 0.531832 + +# SampleName = Sphingomyelin d18:0-C16:0 +# InChI = InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 +# InChIKey = QHZIGNLCLJPLCU-AMAPPZPBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 763.60 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +223.08 1.604777 +245.06 1.113392 +257.09 10.835355 +281.22 2.313865 +283.16 70.76569 +284.32 0.852149 +301.14 77.060397 +303.21 0.858369 +304.19 0.852149 +327.34 0.727748 +328.45 1.244013 +329.19 1.250233 +462.05 1.704298 +478.01 0.503825 +480.04 38.452448 +480.67 0.093301 +497.66 3.651179 +498.26 0.317223 +688.78 2.307644 +689.4 100 +704.07 0.895689 + +# SampleName = Phosphatidylethanolamine 16:0-18:2 +# InChI = InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- +# InChIKey = JXRDSKPCJNWQEG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 714.51 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +254.99 70.974827 +256.18 6.588951 +279.08 100 +280.21 16.928535 +307.1 0.946106 +447.14 7.94053 +448.11 4.206792 +451.97 11.877006 +453.16 2.855212 +476.13 9.275215 +476.98 3.193107 +477.8 3.446528 +541.13 1.31779 +625.12 4.730529 +643.33 11.522217 +644.35 2.601791 + +# SampleName = Phosphatidylethanolamine 16:0-18:1 +# InChI = InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- +# InChIKey = RECBGBLFDMTQRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 716.52 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.03 40.510964 +255.85 0.796557 +262.88 0.229804 +281.09 100 +282.03 1.75309 +391.04 0.185839 +417.26 0.053941 +434.12 0.827961 +450.9 0.188425 +452.13 10.377404 +453.06 0.091257 +460.17 0.921065 +477.94 3.104206 +478.63 0.689413 + +# SampleName = Sphingomyelin d18:0-C18:0 +# InChI = InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1 +# InChIKey = JCELSEVNSMXGKA-PVXQIPPMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.63 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +283.17 2.017226 +284.15 1.178604 +301.16 2.583862 +303.16 2.266546 +326.33 1.314597 +329.1 3.807797 +462.48 2.198549 +481.11 3.785131 +508.21 3.558477 +675.42 1.949229 +709.41 6.844968 +717.35 100 + +# SampleName = Sphingomyelin d18:0-C22:0 +# InChI = InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m1/s1 +# InChIKey = FONAXCRWZQFJHY-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 847.69 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +367.03 0.711491 +432.87 2.481323 +647.39 1.316258 +765.27 1.929918 +771.64 1.182853 +773.45 100 +787.94 1.796514 +788.68 0.764852 + +# SampleName = Phosphatidylglyceride 18:2-22:6 +# InChI = InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32- +# InChIKey = QVDNNCVPBKNHNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.5092299998732415 +# MSLevel = MS2 +# IonizedPrecursorMass = 817.50 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000100000011000000001001010101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +248.92 7.545368 +279.07 100 +280.26 29.13085 +283.13 31.805158 +303.1 50.047755 +327.04 55.587393 +327.97 17.765043 +463.2 10.124164 +508.27 6.876791 +530.85 12.60745 +536.93 14.995224 +538.07 4.775549 +550.63 7.545368 +555.21 10.792741 +556.08 7.067813 +638.61 7.449857 +641.31 4.202483 +675.23 22.445081 +693.04 4.775549 +719.23 6.399236 +729.07 14.804202 +734.33 11.461318 +735.9 10.983763 +742.92 16.332378 +798.76 4.202483 + +# SampleName = Phosphatidylethanolamine 22:1-18:2 +# InChI = InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,31-34,43H,3-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b28-26-,33-31-,34-32- +# InChIKey = MKIWGOUJSUAXPP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 3.820722000000387 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.59 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +278.9 71.871275 +280.24 10.409217 +283.31 7.906238 +309.28 2.979738 +311.46 2.304331 +330.8 2.741359 +337.13 100 +337.75 0.437028 +534.22 6.992451 +706.61 3.655145 +709.27 8.025427 +735.48 1.708383 + +# SampleName = Sphingomyelin d18:0-C20:0 +# InChI = InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m1/s1 +# InChIKey = UGRZESKDAPEULH-HLFYWILQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 819.66 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010001000000110011111010000101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +450.76 2.34104 +493.77 1.589595 +645.1 1.589595 +654.57 3.150289 +673.85 3.757225 +733.31 4.364162 +736.7 2.456647 +738.44 4.421965 +745.44 100 +746.15 4.537572 + +# SampleName = Phosphatidylinositol 16:0-18:1 +# InChI = InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = IBBOEPTXNHPBRH-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.53 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.85 11.200649 +241.91 0.385541 +255.07 16.63781 +256.18 1.895524 +256.84 0.031538 +259.07 0.11843 +281.05 27.3509 +282.14 3.43254 +282.99 0.327614 +296.92 7.573085 +298.06 0.158979 +298.99 1.810563 +315.01 1.588185 +315.9 0.529395 +391.05 20.177516 +392.05 2.646332 +409.17 1.041412 +410.26 0.305408 +417.01 15.874451 +418.09 1.912902 +420.06 0.321499 +435.18 0.71058 +436.32 0.227205 +524.2 0.137739 +525.15 6.581556 +526.15 1.494214 +550.32 0.118752 +553.09 100 +554.1 19.957069 +571.07 5.980395 +572.09 1.066836 +579.11 73.486799 +580.12 20.744886 +597.11 3.93104 +598.23 0.862158 +607.2 6.491124 +608.26 0.996357 +672.9 0.423194 +681.17 0.145785 +737.15 0.214333 +747.12 0.194702 +747.99 0.665203 +804.57 0.155118 +834.35 0.984128 +835.43 3.671009 + +# SampleName = Phosphatidylcholine lyso 19:0 +# InChI = InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3 +# InChIKey = FPTNXEGPLIELIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 596.39 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +404.7 1.735497 +503.9 1.285554 +509.18 5.431464 +513.48 1.38197 +522.07 100 +522.7 0.723124 + +# SampleName = Phosphatidylethanolamine 22:6-22:6 +# InChI = InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- +# InChIKey = RBDNSJMXMWTPCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 834.51 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101000100011101011111000101110000011110111111111110010000000000000000000000000000 +259.05 1.491892 +283.14 77.232432 +284.18 9.708108 +284.84 2.248649 +327.15 100 +328.11 11.567568 +505.82 9.362162 +506.43 0.605405 +524.01 87.697297 +525.21 12.237838 +747.07 7.113514 +752.62 0.821622 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:3 +# InChI = InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ +# InChIKey = QUEBLWWLERMNAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 724.53 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +303.77 1.381341 +305.14 100 +306.1 8.605072 +375.01 0.837862 +418.15 4.846014 +418.88 1.279438 +436.22 14.221014 +437.26 2.060688 +584 1.166214 +612.97 0.588768 +652.35 1.120924 + +# SampleName = Phosphatidylcholine lyso 20:1 +# InChI = InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- +# InChIKey = IDRKESNUEGURSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 608.39 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +409.64 0.422853 +432.82 0.685961 +444.44 0.582597 +466.06 0.958466 +480.16 0.610787 +525.77 0.732945 +534.11 100 +542.91 1.898139 + +# SampleName = Phosphatidylcholine lyso 20:0 +# InChI = InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3 +# InChIKey = WQBSSUPHAAAVSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.41 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +311.17 1.491399 +527.38 0.322007 +536.16 100 + +# SampleName = Phosphatidylinositol 16:1-18:1 +# InChI = InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h25-28,35,38-43,46-50H,3-24,29-34H2,1-2H3,(H,51,52)/b27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1 +# InChIKey = KIDMVLLBZCDJPI-YQAUXXQTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4467820000163556 +# MSLevel = MS2 +# IonizedPrecursorMass = 833.52 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +240.76 16.239316 +281.06 100 +283.2 26.495726 +296.56 10.744811 +388.68 15.628816 +417.03 78.021978 +418.89 14.529915 +435.24 5.982906 +550.96 30.891331 +552.07 45.421245 +579.27 68.009768 +580.12 14.774115 +597.19 46.275946 +745.85 21.978022 +747.22 12.820513 +750.85 17.216117 +833.36 9.401709 + +# SampleName = Phosphatidylinositol 18:0-22:4 +# InChI = InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = LBMMQTGWTSTFIZ-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.15347399980692 +# MSLevel = MS2 +# IonizedPrecursorMass = 913.58 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.2 43.609756 +284.29 4.227642 +287.39 2.243902 +296.64 3.349593 +315.17 3.544715 +331.25 27.284553 +332.31 8.195122 +419.12 20.943089 +420.16 7.96748 +437.38 4.260163 +467.08 12.715447 +468.02 4.943089 +581.06 100 +582.25 26.406504 +599.27 22.601626 +629.12 8.260163 +870.16 2.04878 +913.32 5.073171 + +# SampleName = Phosphatidylethanolamine 15:0-22:6 +# InChI = InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29- +# InChIKey = WIJRNOBSWIZHST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278893999914544 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.49 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +241.19 45.246691 +242.21 19.975933 +283.23 47.292419 +327.15 100 +328.08 11.43201 +437.7 36.22142 +438.3 15.282792 +666.21 22.623345 +687.73 15.282792 +703.78 9.747292 +716.02 15.403129 + +# SampleName = Phosphatidylinositol 18:0-20:3 +# InChI = InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = IVPVQEZYLVFIGH-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.50340999996024 +# MSLevel = MS2 +# IonizedPrecursorMass = 887.56 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +283.16 96.508957 +284.27 6.384933 +296.93 19.062931 +305.14 50.390446 +306.09 4.662379 +419.03 83.187873 +420.11 11.759302 +437.16 1.217271 +438.12 2.342673 +440.89 9.944878 +471.85 1.079467 +558.13 1.148369 +581.15 100 +582.14 19.453376 +599.2 3.169499 +601.43 1.332108 +603.1 23.357832 +604.2 9.692237 +619.48 1.217271 + +# SampleName = Phosphatidylinositol 17:0-20:4 +# InChI = InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 +# InChIKey = DFLHJZQZIPIWSG-SDOAWKPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 871.53 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.27 1.703187 +269.09 29.631474 +270.13 4.760956 +281.09 1.304781 +296.91 4.780876 +303.12 7.101594 +315.09 2.609562 +327.25 1.145418 +405.01 26.802789 +406.05 7.430279 +423.02 1.314741 +438.68 3.615538 +567.15 36.364542 +567.93 11.952191 +585.14 11.912351 +601.12 4.731076 +602.28 2.161355 +787.88 3.346614 +789.1 100 + +# SampleName = Phosphatidylserine 16:0-22:6 +# InChI = InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30- +# InChIKey = PWBBJQOVCTWPIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.2418020000714023 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.50 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +253.12 0.398227 +255.06 5.139778 +256.18 2.607057 +283.26 0.483182 +287.2 0.265484 +303.2 0.307962 +304.99 0.135397 +327.07 0.724772 +327.87 0.177875 +390.94 18.721958 +391.88 3.541562 +409.13 4.338015 +410.4 0.77256 +463 5.551278 +464.16 0.714153 +466.05 0.090265 +481.17 0.67964 +495.62 0.578756 +702.8 0.406191 +719.06 100 +720.2 35.537739 +724.08 0.193804 +737.63 0.568137 +743 0.562827 +746.38 0.342475 + +# SampleName = Phosphatidylethanolamine 16:0-16:0 +# InChI = InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42) +# InChIKey = SLKDGVPOSSLUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 690.51 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000000000101000011100010000101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.13 100 +256.21 11.198447 +433.97 1.232411 +452.16 11.256672 +453.42 1.678797 +652.4 0.456089 + +# SampleName = Phosphatidylethanolamine 16:0-18:2 +# InChI = InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37H,3-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b22-20-,28-26- +# InChIKey = JXRDSKPCJNWQEG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2.0710420000114027 +# MSLevel = MS2 +# IonizedPrecursorMass = 714.51 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.1 35.042625 +256.05 1.963317 +279.16 100 +280.24 12.735727 +281.07 2.867476 +299.57 0.78791 +433.9 0.968742 +451.58 0.774994 +452.2 19.336089 +453.08 1.459571 +458.16 0.800827 +476.09 6.290364 +477.82 1.020408 +625.14 1.097908 + +# SampleName = Phosphatidylethanolamine 16:0-18:1 +# InChI = InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26- +# InChIKey = RECBGBLFDMTQRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.5790219999398687 +# MSLevel = MS2 +# IonizedPrecursorMass = 716.52 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +237.32 0.042853 +255.1 39.835236 +256.19 0.445159 +274.9 0.138535 +281.09 100 +282.31 0.865566 +340.59 0.137427 +354.77 0.118216 +390.97 0.099376 +417.21 0.053197 +434.09 0.902139 +452.12 11.202852 +453.18 0.43149 +460.11 1.542355 +478.11 3.685766 +716.63 0.107134 + +# SampleName = Phosphatidylserine 17:0-20:4 +# InChI = InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,39-40H,3-12,14,16-18,21-22,24,26-28,30,32-38,44H2,1-2H3,(H,47,48)(H,49,50)/b15-13-,20-19-,25-23-,31-29- +# InChIKey = BPPNSMDUPJTVAF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.408261999879869 +# MSLevel = MS2 +# IonizedPrecursorMass = 796.51 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +258.95 2.629911 +269.27 11.43853 +279.15 35.297845 +280.08 6.273764 +281.21 1.901141 +283.03 27.091255 +303.23 36.470215 +390.92 2.693283 +405.35 4.404309 +423 5.640051 +438.97 4.784537 +452.03 2.978454 +492.98 14.448669 +510.1 6.939163 +518.31 5.830165 +709.12 100 + +# SampleName = Phosphatidylserine 18:0-18:1 +# InChI = InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,38-39H,3-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b30-28- +# InChIKey = GPSKZJNTROFFOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.54 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.27 1.054798 +283.3 1.106252 +413.64 0.887574 +417.03 1.389246 +419.22 7.885259 +437.09 3.305891 +452.11 1.543607 +680.76 2.173913 +701.1 100 +702.06 30.923591 +702.68 1.839465 +706.73 1.350656 + +# SampleName = Phosphatidylserine 18:0-18:2 +# InChI = InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,38-39H,3-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b24-22-,30-28- +# InChIKey = VMDCGUSYZOIAGZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.53 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.41 0.947867 +283.61 1.528818 +285.07 1.727565 +298.25 2.048616 +320.84 7.751108 +322.19 10.411252 +323.3 1.696988 +415.06 7.475921 +416.25 1.00902 +418.96 7.506497 +420.23 4.586455 +437.22 2.216786 +481.4 2.461397 +699.18 100 +700.06 49.0292 +700.76 1.268919 +755.12 1.360648 + +# SampleName = Phosphatidylinositol 17:0-20:4 +# InChI = InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1 +# InChIKey = DFLHJZQZIPIWSG-SDOAWKPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.203281999934916 +# MSLevel = MS2 +# IonizedPrecursorMass = 871.53 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.07 2.195275 +269.25 42.18064 +270.12 4.798244 +297 8.969266 +300.86 0.710851 +303.12 11.101819 +303.88 1.327619 +314.9 0.543592 +327.22 1.181267 +328.14 2.613423 +404.18 1.066276 +404.97 34.549446 +405.78 4.975957 +417.03 0.658582 +423.51 2.676145 +439.11 4.39055 +440.11 2.195275 +526.09 1.599415 +543.07 1.16036 +567.04 77.05415 +568.08 9.836922 +585.21 16.767719 +586.37 1.191721 +601.09 17.781727 +602.06 0.669036 +618.58 0.888564 +619.23 1.662137 +620.37 0.48087 +708.76 1.432156 +783.92 2.487978 +788.58 36.31612 +789.23 100 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:4 +# InChI = InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = RZZGAMUARHRLJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 750.54 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.98 0.090251 +259.05 8.130655 +260.08 1.154745 +283.31 0.336704 +284.15 0.119177 +285.1 0.495221 +301.24 0.064795 +303.06 100 +304.18 6.526971 +330.31 0.057853 +331.33 0.104135 +403.27 0.064795 +446.27 6.763011 +447.25 0.123805 +464.19 38.767269 +465.13 3.456136 +551.04 0.168931 +655.1 0.222155 + +# SampleName = Phosphatidylcholine alkyl 18:0-18:2 +# InChI = InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,31,33,43H,6-24,26,28-30,32,34-42H2,1-5H3/b27-25-,33-31- +# InChIKey = BXRBEIASHZFHSW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 830.63 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +279.22 0.458238 +284.14 5.602999 +285.29 0.697771 +298.98 1.062279 +327.61 1.395543 +328.25 2.020412 +419.1 0.812331 +480.75 0.812331 +666.74 0.874818 +756.29 100 +757.53 2.38492 + +# SampleName = Phosphatidylcholine 18:0-20:3 +# InChI = InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,29-27-,35-33- +# InChIKey = JKGNHUXTJMEAQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 870.62 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +559.77 3.51192 +589.06 3.896437 +726.42 1.332992 +727.33 3.922071 +783.93 1.179185 +796.16 100 +796.93 2.460907 +834.77 2.486542 +853.67 1.614971 + +# SampleName = Phosphatidylcholine alkyl 18:0-16:0 +# InChI = InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3 +# InChIKey = GTFLTTXDLGEBAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.63 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +329.24 8.263695 +343.08 2.321263 +359.06 7.2052 +424.7 1.337047 +462.96 2.692665 +465.32 1.225627 +492.17 2.729805 +493.14 4.791086 +494.35 2.971216 +686.39 1.021356 +718.87 2.692665 +719.61 3.324048 +720.25 1.132776 +724.38 1.132776 +732.18 100 +733.61 2.915506 +747.5 1.76416 +757.34 3.491179 +778.06 2.525534 + +# SampleName = Phosphatidylinositol lyso 20:4 +# InChI = InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h7-8,10-11,13-14,16-17,22,24-30,32-36H,2-6,9,12,15,18-21H2,1H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t22?,24-,25-,26+,27-,28-,29-/m1/s1 +# InChIKey = GCTCZDZDLCVEBR-SQKDYRIMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.1123619999580114 +# MSLevel = MS2 +# IonizedPrecursorMass = 619.29 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000100000011000000001001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +199.89 7.329317 +204.84 15.963855 +223.1 6.024096 +240.79 52.51004 +303.26 100 +304 11.24498 +314.98 83.13253 +332.78 7.128514 +409.79 23.092369 +439.2 34.839357 +444.81 8.835341 +474.88 6.024096 +477.02 16.26506 +536.4 44.477912 +537.16 14.859438 +558.62 41.666667 +559.72 11.044177 +576.42 13.052209 +601.16 21.787149 +620.88 8.333333 + +# SampleName = Phosphatidylinositol 18:0-22:6 +# InChI = InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 +# InChIKey = DJVOKHFQPGWUPK-IFIKPDCESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665400010471785 +# MSLevel = MS2 +# IonizedPrecursorMass = 909.55 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +258.69 1.694018 +283.12 47.873654 +284.19 4.376213 +296.92 8.434798 +297.85 3.529204 +314.88 1.499912 +327.14 13.83448 +419.01 42.209282 +420.18 10.164108 +462.48 2.029292 +463.13 15.599082 +483.11 1.499912 +489.28 2.593965 +581.12 100 +581.94 6.811364 +598.99 35.662608 +599.62 0.988177 +600.24 2.982178 +624.88 8.681842 +626.32 0.794071 +749.22 3.299806 +750.26 2.893947 +822.11 4.093877 + +# SampleName = Phosphatidylinositol lyso 18:0 +# InChI = InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1 +# InChIKey = AGVRWBBFKKEVAX-WAPMBQLLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.1877659999536263 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.32 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000000000100000011000000000001000101100101110100001101111111000101110010011101011110101100111000000000000000000000000000 +222.88 3.70549 +234.67 0.289423 +239.14 0.184178 +240.84 52.740747 +241.95 0.780565 +283.1 100 +284.14 12.471496 +314.92 40.672689 +315.94 1.530433 +333.02 1.876864 +370.87 1.153306 +419.03 60.734959 +419.97 6.332222 +421.08 0.434134 +437.16 0.991054 +464.96 0.306964 +554.96 0.434134 +571 0.570075 +583.93 0.517453 + +# SampleName = Phosphatidylserine 18:1-18:1 +# InChI = InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,38-39H,3-26,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27-,30-28- +# InChIKey = JTUPNPXBWXOEFZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.9416740000460777 +# MSLevel = MS2 +# IonizedPrecursorMass = 786.53 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +281.11 6.114875 +282.26 0.828038 +416.95 14.756461 +418.12 3.045475 +422.67 0.049601 +435.07 3.36642 +436.19 0.347788 +504.08 0.068857 +522.08 0.196068 +522.95 0.032094 +625.32 0.083446 +699.13 100 +700.11 21.698207 +700.76 0.081112 +746.85 0.070608 +768.16 0.053102 +788.38 0.100952 + +# SampleName = Sphingomyelin d18:1-C22:0 +# InChI = InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1 +# InChIKey = FJJANLYCZUNFSE-GWRSVMHXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 845.68 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000000010101000000110011111010001101010101111101111110010101011111000001111100011110011011111110010000000000000000000000000000 +302.63 0.298364 +500.35 0.479514 +522.33 0.298364 +639.5 0.3623 +758.33 0.9537 +759.28 0.628696 +771.38 100 +785.18 0.298364 +808.68 1.00698 +809.29 1.672971 +826.66 0.884437 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:4 +# InChI = InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = GZMXKUALKXYCMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 778.58 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +268.13 1.456924 +287.16 12.004757 +331.12 100 +332.1 18.679848 +446.07 4.77217 +447.31 2.215119 +464.19 24.842043 +469.57 2.155653 + +# SampleName = Phosphatidylcholine 18:0-22:6 +# InChI = InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35- +# InChIKey = FAUYAENFVCNTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 892.61 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +283.27 0.79611 +326.79 0.569942 +463.13 0.481737 +818.13 100 +818.86 0.578989 +832.97 0.110822 +852.83 0.348298 +875.22 0.39127 + +# SampleName = Phosphatidylcholine 20:1-22:6 +# InChI = InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,36-39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-35,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,38-36-,39-37- +# InChIKey = NDXZRODTPALTBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 918.62 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +505.46 5.837563 +632.11 4.720812 +775.31 3.248731 +831.11 7.055838 +836.6 4.720812 +842.41 3.857868 +843.6 11.725888 +844.24 100 +918.67 3.857868 + +# SampleName = Phosphatidylcholine 18:1-24:0 +# InChI = InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h36,38,48H,6-35,37,39-47H2,1-5H3/b38-36- +# InChIKey = LGOGTXKSCSWTOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 930.72 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +605.12 3.558719 +856.11 100 +856.8 9.039146 + +# SampleName = Phosphatidylcholine alkyl 16:0-18:1 +# InChI = InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,41H,6-28,30,32-40H2,1-5H3/b31-29- +# InChIKey = KFLBTRVMABAQOU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.61 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +281.21 0.720092 +466.16 0.081703 +477.1 0.081703 +490.26 0.120477 +543.82 0.128786 +702.46 0.222952 +730.22 100 +731.2 0.880728 +744.08 0.088627 +745.12 0.314348 +769.32 0.236799 + +# SampleName = Phosphatidylcholine alkyl 18:0-22:6 +# InChI = InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35- +# InChIKey = QBZALASVZLFAHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 878.63 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +517.87 4.862119 +525.05 9.361393 +763.92 17.634253 +764.78 7.764877 +784.21 4.499274 +791.03 25.32656 +795.94 12.33672 +804.29 100 + +# SampleName = Phosphatidylethanolamine lyso 20:1 +# InChI = InChI=1S/C25H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16- +# InChIKey = URXPORXPKXWHEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 506.32 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011100111111111110010000000000000000000000000000 +309.19 100 +310.08 5.492583 +418.48 1.148726 +424.62 0.912895 +488.65 1.262838 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015060000009725627 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0782 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +185.0595 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +77.0385 0.549835 +85.0396 1.781632 +104.0495 7.570917 +119.0604 13.308169 +147.0555 0.317568 +160.0871 100 +188.082 8.636208 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +77.0383 0.15744 +85.0394 0.132923 +104.0495 0.553825 +119.0605 0.724438 +160.0871 8.308326 +188.0821 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +53.0386 5.514623 +57.0447 9.129292 +65.0386 11.635551 +77.0386 88.540375 +91.0542 12.377455 +92.0495 37.812969 +95.0492 11.306693 +103.0419 1.338373 +104.0495 100 +105.0448 27.194757 +119.0604 62.43679 +130.04 1.168595 +130.0652 4.975802 +131.0734 2.28048 +160.087 90.442883 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +160.0869 0.415579 +188.0821 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +77.0386 0.840514 +85.0397 0.963544 +92.0492 0.299225 +104.0496 6.481645 +105.045 0.191633 +119.0605 6.793963 +147.0552 0.190803 +160.0872 75.39087 +188.0821 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +53.0385 5.063663 +57.0447 9.383555 +65.0386 9.629829 +77.0387 84.788427 +81.0335 1.208614 +85.0395 0.797151 +91.0542 10.699624 +92.0495 34.30613 +95.0492 10.974948 +103.0416 1.564634 +104.0495 100 +105.0447 21.241101 +105.07 1.248591 +110.0601 0.784124 +119.0604 63.164708 +130.0401 0.703604 +130.0651 4.778719 +131.0729 2.45838 +142.0653 0.953689 +160.087 89.211184 +188.0823 2.985207 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9189 100 +193.925 2.166105 +273.8509 94.10289 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +53.0386 1.332871 +57.0448 3.569514 +65.0386 2.546828 +77.0387 23.295637 +85.0398 1.014683 +91.0544 5.89775 +92.0496 13.801161 +95.0494 3.071344 +104.0496 45.045962 +105.0448 7.005945 +105.0701 0.963777 +110.06 0.543281 +119.0606 40.294848 +130.0652 1.280902 +131.0729 1.412858 +160.0871 100 +188.0823 8.331134 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +186.0678 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +186.0678 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +117.0346 88.950928 +186.067 100 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +273.8509 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +117.0347 10.200691 +186.0677 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +91.0542 6.038665 +93.0571 0.475634 +94.0651 32.841941 +103.0542 0.323474 +104.0617 0.380487 +117.0699 0.804248 +119.0854 0.540958 +120.0805 1.07748 +121.0884 2.414402 +136.1121 100 +147.0914 2.288536 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +186.0679 100 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9189 100 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9189 100 +193.9241 2.012873 +273.8512 13.103218 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9189 100 +193.9252 1.909047 +273.8506 12.276065 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9189 100 +273.8508 14.306111 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +94.065 67.392994 +136.112 100 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9189 100 +273.8505 14.186052 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +94.0651 51.606377 +121.0884 0.351215 +136.112 100 +147.0918 0.321282 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +57.0447 1.226437 +72.0443 0.779218 +72.0557 0.527317 +77.0387 0.654504 +79.0542 2.067683 +83.0242 0.919953 +89.0386 1.04881 +100.0503 0.482589 +104.0495 9.638561 +105.0573 0.44553 +106.0651 4.752085 +117.0444 0.324832 +118.0655 0.230779 +119.0605 0.803083 +130.0652 2.1884 +132.0678 0.335007 +134.0712 1.259227 +145.0396 3.666173 +158.0593 0.415585 +158.0713 1.590808 +159.079 1.063017 +174.0788 15.307809 +175.0979 66.87079 +186.0659 1.06571 +187.0743 0.318482 +203.0928 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +94.0649 0.448799 +136.1119 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +94.065 0.826274 +136.112 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +53.0385 1.251694 +56.013 2.001551 +57.0447 5.178019 +65.0386 2.201374 +77.0386 16.657957 +79.0542 9.935992 +80.0495 1.326182 +83.024 3.291623 +89.0387 4.405246 +92.0496 4.664477 +93.0576 0.903295 +94.0415 0.998373 +95.0492 2.451701 +104.0495 100 +105.0446 5.960135 +105.0575 2.415134 +106.0651 3.578803 +107.0608 1.628252 +118.0524 6.850103 +159.0789 3.500216 +174.079 1.758716 +175.0979 12.67291 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015060000009725627 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0782 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +201.0781 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +57.0447 3.831445 +72.0443 1.125283 +72.0558 1.888573 +77.0386 3.502618 +79.0543 6.015224 +83.0241 2.795634 +89.0386 3.095106 +91.0542 0.60035 +92.0495 2.127167 +93.0574 0.558384 +100.0501 0.617393 +103.0542 0.545654 +104.0495 33.86599 +105.0449 1.03255 +105.0572 2.9544 +106.0652 7.477311 +107.0603 0.863026 +116.0499 0.591251 +117.0445 1.294242 +118.0525 0.546121 +118.065 0.606064 +119.0606 1.417466 +130.0652 5.364741 +132.0679 0.601089 +134.0712 2.427956 +145.0397 5.153342 +158.0712 3.3448 +159.079 5.31054 +174.0788 20.451639 +175.0979 100 +187.0733 0.823519 +203.0922 35.649051 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015060000009725627 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0782 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +117.0345 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015060000009725627 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0782 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +117.0343 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +72.0444 4.770132 +77.0386 3.179832 +79.0543 14.093227 +83.024 0.9012 +89.0386 3.260885 +91.0542 0.716444 +93.0575 0.370154 +94.0652 0.818059 +100.0506 2.077669 +103.0542 1.469587 +104.0495 26.039816 +106.0652 44.007973 +115.0542 0.393983 +116.0495 3.06699 +117.0335 0.962262 +117.0449 0.648939 +117.0574 1.965684 +118.0652 1.498288 +119.0604 3.760909 +120.0808 3.547809 +130.0652 23.870171 +131.049 0.310003 +132.0683 1.773628 +132.0807 1.102217 +134.0601 1.187607 +134.0713 1.278744 +143.0605 1.142681 +145.0397 25.623683 +148.0755 0.514446 +158.0601 6.192223 +158.0713 2.599362 +174.0789 77.808411 +175.0868 11.716425 +175.0979 100 +186.0662 4.862787 +187.074 1.041619 +203.0927 15.904517 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015060000009725627 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0782 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +117.0348 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +72.0444 0.125799 +79.0543 0.342109 +83.024 0.11486 +89.0386 0.195571 +104.0494 0.744591 +106.0652 0.881845 +130.0651 0.330681 +145.04 0.42876 +174.0789 1.901304 +175.0868 0.561319 +175.098 7.193225 +186.0655 0.144656 +203.093 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +65.0386 1.30662 +77.0385 17.986602 +78.0464 2.558501 +79.0542 6.698423 +91.0541 95.439253 +93.0573 3.550932 +93.0697 3.71174 +94.065 100 +95.0491 1.998032 +103.0541 9.744302 +104.0619 19.69486 +105.0446 4.435674 +115.0542 4.052568 +117.0697 11.182616 +119.0857 2.814854 +120.0804 9.231167 +121.0884 10.816927 +136.1119 55.277461 +147.0918 5.563304 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9189 100 +193.9249 1.981344 +273.8508 86.751475 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +53.0386 0.916946 +56.0129 1.811329 +57.0447 6.032314 +59.0238 1.209714 +66.0465 1.41398 +72.0555 3.354625 +77.0386 14.029762 +79.0543 12.332467 +83.0242 6.303633 +89.0387 5.862502 +92.0258 1.064938 +92.0494 6.867278 +93.0574 1.466809 +95.049 2.255711 +104.0495 100 +105.0447 3.488323 +105.0574 6.073783 +106.065 8.493917 +107.0603 2.52975 +118.0525 4.661764 +119.0604 2.575989 +130.0651 8.463386 +134.0711 4.77274 +145.0396 2.760219 +158.0716 2.588728 +159.0791 7.921809 +174.0786 14.81142 +175.0977 67.697757 +187.074 1.012215 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015060000009725627 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0782 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +117.0346 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +53.0386 0.994958 +56.013 1.893591 +57.0447 5.706933 +59.024 1.353357 +65.0385 2.059495 +72.0556 0.880984 +77.0386 17.876486 +79.0542 7.802428 +80.0495 1.153483 +83.024 3.476731 +89.0386 4.449823 +91.0543 0.866967 +92.0258 0.782707 +92.0495 4.713224 +93.0573 1.020572 +94.0413 0.977583 +95.0491 2.495399 +103.0542 0.754008 +104.0495 100 +105.0447 5.526621 +105.0573 4.02532 +106.0652 1.918268 +107.0604 1.865478 +116.0496 0.738156 +117.0447 1.352693 +118.0526 7.394363 +119.0604 1.051379 +130.0652 2.831113 +159.0791 2.829004 +174.0788 2.76825 +175.0979 10.387203 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +186.0678 100 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9188 100 +193.9246 1.468791 +273.8512 2.22001 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +203.093 100 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9189 100 +193.9248 1.137688 +273.8501 1.564003 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +188.0821 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +56.0131 0.756329 +57.0447 3.558424 +59.0239 0.531176 +72.0446 0.613006 +72.0557 1.561855 +77.0386 3.297006 +79.0543 6.181336 +83.0241 3.260556 +89.0386 2.238911 +92.0257 0.455512 +92.0496 2.444457 +95.049 0.40665 +100.0506 0.607442 +103.0542 0.576359 +104.0495 35.630557 +105.0449 1.008446 +105.0573 2.492509 +106.0652 8.115763 +107.0605 1.01002 +117.0449 1.020072 +117.0573 0.347828 +118.0526 0.469069 +118.065 0.615238 +119.0604 1.381689 +130.0652 5.099562 +134.0713 2.290943 +145.0397 4.044636 +158.0588 0.286462 +158.0715 3.676553 +159.0791 4.766077 +173.0715 0.665639 +174.0789 19.510729 +175.098 100 +186.0663 0.60979 +187.0739 0.752292 +203.0929 39.172416 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +53.0384 0.39133 +57.0447 1.188987 +65.0386 0.326183 +77.0386 4.264491 +85.0397 0.887469 +91.0542 1.437133 +92.0495 2.78538 +95.0493 0.405039 +104.0496 19.798143 +105.0446 0.952442 +119.0605 18.931034 +131.0725 0.313871 +160.0871 100 +188.0817 27.474744 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +94.0653 0.608374 +136.112 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +57.0447 1.039753 +65.0386 0.428525 +77.0387 4.644203 +81.0334 0.150886 +85.0397 1.030797 +91.0543 2.072609 +92.0495 2.776825 +95.0492 0.473661 +104.0496 19.559475 +105.0447 1.379332 +105.0699 0.444111 +119.0605 19.532039 +131.073 0.255361 +160.0871 100 +188.0821 29.526382 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +85.0397 0.106245 +104.0495 0.448996 +119.0605 0.650845 +160.087 8.035697 +188.082 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +53.0385 1.195976 +57.0447 2.8531 +65.0386 1.999265 +77.0386 20.553766 +85.0397 0.795962 +91.0542 6.128674 +92.0495 12.636612 +95.0492 3.230128 +103.0417 0.286937 +104.0495 42.735674 +105.0447 6.344012 +105.0699 0.838105 +110.06 0.206408 +119.0604 37.083237 +130.0653 1.050582 +131.073 1.318842 +160.0871 100 +188.0818 7.867479 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +57.0448 0.108127 +77.0386 0.904844 +85.0397 0.800463 +91.0544 0.491352 +92.0496 0.272465 +104.0496 6.73231 +119.0605 7.606881 +160.0871 76.95725 +188.0821 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +57.0447 0.137265 +72.0445 0.161311 +79.0544 0.39917 +89.0387 0.149357 +104.0494 0.959171 +106.0652 0.84247 +120.0805 0.111101 +130.0652 0.230392 +134.0711 0.116369 +145.0397 0.336403 +158.0585 0.104062 +174.0787 1.933145 +175.0976 6.854365 +186.0661 0.173153 +203.093 100 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9188 9.827259 +273.8509 100 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9188 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +57.0447 1.361209 +72.0444 0.800834 +72.0557 0.72722 +77.0386 0.815632 +79.0543 2.120174 +83.024 0.898937 +89.0386 1.359165 +92.0497 0.288011 +100.0505 0.325513 +104.0495 8.271756 +105.0571 0.475796 +106.0652 4.055387 +116.0496 0.462637 +118.0655 0.253033 +119.0604 0.737755 +130.0652 1.656612 +132.0684 0.348957 +134.0713 1.234226 +145.0397 3.202153 +158.0597 0.271084 +158.0714 1.30767 +159.0791 0.667923 +174.0789 13.383574 +175.098 63.431037 +186.0663 1.138797 +187.0741 0.455795 +203.0929 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015060000009725627 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0782 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +185.0594 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +77.0385 3.736217 +79.0541 2.421802 +91.0541 32.406226 +93.0572 1.891772 +93.07 1.498623 +94.065 82.632485 +103.0543 2.324164 +104.0619 4.773321 +105.0448 0.904617 +117.0697 4.973798 +119.0854 2.05094 +120.0804 4.034687 +121.0884 9.138161 +136.112 100 +147.0915 6.323559 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +72.0445 3.638021 +77.0385 2.908794 +79.0543 13.253138 +83.0241 1.295624 +89.0386 3.282435 +91.0541 1.034243 +94.0652 0.696615 +100.0507 1.878439 +103.0542 2.252901 +104.0495 26.655258 +106.0652 43.313884 +115.0538 0.438302 +116.0497 3.471621 +117.0331 1.416507 +117.0453 0.679862 +117.0573 1.850966 +118.0652 2.168508 +119.0604 3.880808 +120.0808 3.940416 +130.0651 22.492547 +131.0487 0.764548 +132.0684 2.823406 +132.0808 0.754587 +134.0605 1.087527 +134.0711 1.675856 +143.0606 1.193406 +145.0397 24.547081 +148.0761 0.655744 +158.0602 6.290308 +158.0713 2.937765 +174.0789 78.672997 +175.0977 100 +186.0666 5.074199 +187.0747 0.785809 +203.0927 24.181801 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +273.851 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +91.0539 0.263415 +94.065 8.112491 +104.0624 0.204652 +121.0883 0.192683 +136.1119 100 +147.092 0.484995 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +117.0348 2.095791 +186.0677 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015060000009725627 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0782 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +201.0789 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +94.0651 0.710449 +136.1119 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +104.0491 0.112075 +175.0973 0.220132 +203.0929 100 + +# SampleName = Bromoxynil +# InChI = InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = UPMXNNIRAGDFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03808399998206369 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.8509 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000100000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +78.9189 7.264055 +273.851 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +56.013 1.337049 +57.0447 6.95643 +59.0239 1.029968 +65.0386 0.838127 +66.0465 0.911632 +72.0443 1.166108 +72.0557 3.877427 +77.0386 13.956756 +79.0543 13.481089 +83.024 5.28153 +89.0386 5.262307 +91.0544 1.036096 +92.0257 0.917566 +92.0495 6.554009 +93.0576 0.805519 +94.0414 1.06922 +95.0495 1.139048 +104.0496 100 +105.0448 3.245235 +105.0573 5.881727 +106.0652 8.660583 +107.0606 1.870547 +117.0447 2.417429 +118.0526 4.91433 +118.0651 1.049385 +119.0603 2.800047 +130.0652 5.699562 +134.0713 4.115293 +145.0398 2.525057 +158.0714 2.895193 +159.0792 8.731282 +173.0708 1.265738 +174.0788 11.068949 +175.0979 62.665603 +187.0736 1.182654 +203.0932 12.022155 + +# SampleName = LTB5 +# InChI = InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 +# InChIKey = BISQPGCQOHLHQK-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2765599999798 +# MSLevel = MS2 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001001011000000110000011000010110101100010000000000000000000000000000 +111.04 0.074313 +122.96 0.123854 +123.2 0.27248 +129.06 0.27248 +150.96 0.322021 +151.144 0.668813 +155.093 0.099083 +160.8 0.247709 +161.074 1.238543 +163.04 0.074313 +167.12 0.148625 +173.2 0.099083 +177.12 1.238543 +179.12 0.322021 +181.085 0.966064 +195.123 20.014863 +195.76 0.222938 +201.2 1.288085 +201.52 0.074313 +205.186 1.362398 +217.2 0.099083 +237.2 0.099083 +243.25 0.198167 +253.2 0.792668 +255.12 0.123854 +261.12 0.074313 +271.179 3.864256 +271.76 0.099083 +289.2 0.074313 +297.145 0.743126 +315.185 13.822145 +333.125 100 +334 0.074313 + +# SampleName = LTD4 +# InChI = InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 +# InChIKey = YEESKJGWJFYOOK-FDFHNCONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2780000000421 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000101101001000101110010001100010001011101111110011001011011000101110100011100111111111110010000000000000000000000000000 +176.96 0.110927 +177.12 0.277316 +409.2 0.221852 +409.44 0.221852 +477.204 2.052134 +495.185 100 + +# SampleName = LTC4 +# InChI = InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 +# InChIKey = GWNVDXQDILPJIG-OJJQZRKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2749160000285 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000101101001000101110010001100010001011101111110011001011011000101110100011100111111111110010000000000000000000000000000 +128.08 50 +142.96 30 +179.04 100 +210.08 80 +254.067 50 +272.16 20 + +# SampleName = 8-HEPE +# InChI = InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 +# InChIKey = WLOUCHKFBGGNEB-LJQANCHMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711799999752 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011011000000100000011000010110101100010000000000000000000000000000 +111.12 19.047619 +119.04 23.809524 +120.987 19.047619 +127.2 9.52381 +147.12 9.52381 +154.96 9.52381 +161.12 23.809524 +245.2 19.047619 +317.04 100 +317.248 100 + +# SampleName = LTB5 +# InChI = InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 +# InChIKey = BISQPGCQOHLHQK-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2765599999798 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001001011000000110000011000010110101100010000000000000000000000000000 +153.04 0.116703 +155.12 0.116703 +161.167 0.20423 +167.2 0.058352 +175.12 0.072939 +181.04 0.116703 +195.177 2.465354 +196.08 0.102115 +201.215 0.379285 +205.04 0.072939 +243.04 0.145879 +243.36 0.072939 +253.324 0.291758 +271.243 1.911014 +297.153 0.525164 +297.44 0.072939 +315.249 3.574034 +333.116 100 +334 0.072939 + +# SampleName = 9,10-DiHOME +# InChI = InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ +# InChIKey = XEBKSQSGNGRGDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2764319999692 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000010001000101110100001001011011000000110000011000010110101100010000000000000000000000000000 +201.153 0.144586 +297.032 0.464196 +313.176 100 +314.09 0.464196 +314.608 0.076098 + +# SampleName = LTB5 +# InChI = InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 +# InChIKey = BISQPGCQOHLHQK-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2765599999798 +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001001011000000110000011000010110101100010000000000000000000000000000 +147.12 0.123533 +151.12 0.108091 +151.36 0.061767 +155.2 0.09265 +177.12 0.061767 +179.12 0.123533 +180.96 0.09265 +181.227 0.077208 +181.36 0.077208 +195.142 4.26189 +201.333 0.617665 +204.8 0.061767 +205.19 0.108091 +223.28 0.077208 +237.28 0.061767 +243.2 0.061767 +253.262 0.324274 +271.287 1.791229 +297.148 0.416924 +297.44 0.077208 +297.92 0.077208 +315.184 5.435454 +316.03 0.138975 +316.4 0.108091 +333.119 100 +333.863 0.123533 +334.24 0.061767 + +# SampleName = 8-HEPE +# InChI = InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 +# InChIKey = WLOUCHKFBGGNEB-LJQANCHMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711799999752 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011011000000100000011000010110101100010000000000000000000000000000 +109.12 27.272727 +119.022 100 +121.04 45.454545 +121.2 27.272727 +245.17 100 +317.04 36.363636 + +# SampleName = 9,10-DiHOME +# InChI = InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ +# InChIKey = XEBKSQSGNGRGDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2764319999692 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000010001000101110100001001011011000000110000011000010110101100010000000000000000000000000000 +201.195 1.244444 +201.76 0.056566 +295.342 0.331313 +297.12 0.29899 +313.168 100 +313.957 0.129293 +314.182 0.105051 +314.88 0.056566 + +# SampleName = 8,15-DiHETE +# InChI = InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 +# InChIKey = NNPWRKSGORGTIM-RBUKOAKNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2764959999745 +# MSLevel = MS2 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011011000000110000011000010110101100010000000000000000000000000000 +108.96 0.260688 +109.144 0.364964 +110.989 1.355579 +112.96 0.729927 +113.088 0.729927 +123.15 0.417101 +127.053 1.77268 +137.04 0.260688 +139.04 0.573514 +139.28 0.104275 +149.04 0.208551 +149.28 0.260688 +153.12 0.104275 +154.88 0.521376 +155.084 2.241919 +163.148 3.128259 +168.96 0.312826 +169.136 0.573514 +171.08 1.303441 +173.28 0.260688 +175.12 0.260688 +177.153 0.938478 +179.15 4.64025 +179.68 0.104275 +181.04 0.208551 +189.15 0.312826 +190.18 0.312826 +191.179 6.41293 +191.56 0.104275 +193.144 2.606882 +195.11 0.677789 +197.16 1.511992 +199.04 0.417101 +201.12 0.156413 +205.173 0.417101 +205.36 0.104275 +207.2 0.104275 +208.145 0.521376 +209.2 0.156413 +217.093 3.128259 +217.28 0.677789 +219.15 1.720542 +221.088 8.602711 +221.6 0.156413 +223.12 0.260688 +227.28 0.104275 +235.119 16.319082 +235.52 0.208551 +237.12 0.156413 +245.12 0.469239 +245.38 0.156413 +247.2 0.104275 +253.147 0.208551 +253.28 0.208551 +255.12 2.189781 +255.28 0.782065 +257.2 0.156413 +265.12 0.156413 +273.172 15.693431 +289.12 0.364964 +291.188 7.768509 +299.228 2.241919 +307.28 0.260688 +317.158 45.933264 +317.6 0.364964 +335.121 100 +335.76 0.312826 + +# SampleName = 11,12-EET +# InChI = InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- +# InChIKey = DXOYQVHGIODESM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711160000267 +# MSLevel = MS2 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000000000000000100000000000001100000001000010001000101110100001001011001000010100000011001010110101100011000000000000000000000000000 +116.96 0.189573 +119.04 0.28436 +127.04 0.28436 +127.2 0.379148 +131.12 0.379148 +135.056 0.947868 +139.15 1.137441 +145.12 0.473933 +147.027 0.56872 +149.102 11.374408 +150.88 0.28436 +151.12 0.473933 +153.111 2.085309 +155.12 0.758293 +155.28 0.379148 +159.08 0.473933 +161.04 1.516588 +163.112 8.056873 +165.04 0.379148 +165.22 0.28436 +167.116 45.971564 +169.048 1.895734 +169.2 0.56872 +175.167 1.611374 +177.091 3.79147 +179.175 14.123222 +180.8 0.189573 +181.144 2.274882 +189.12 0.758293 +191.12 0.473933 +193.12 0.473933 +195.15 0.473933 +201.12 0.473933 +203.163 4.549763 +203.36 0.663508 +205.067 0.758293 +207.105 1.895734 +207.28 0.379148 +208.107 0.379148 +211.072 1.137441 +213.12 0.473933 +214.96 0.189573 +219.14 1.990521 +221.131 2.843602 +223.12 0.758293 +229.149 3.601895 +231.12 0.473933 +231.76 0.379148 +255.2 0.189573 +256.8 0.379148 +257.211 50.710902 +259.12 0.28436 +263.2 0.473933 +273.2 0.663508 +275.207 18.104265 +275.68 0.189573 +283.12 1.327013 +283.307 0.758293 +291.183 5.781991 +301.177 39.715639 +319.155 100 +319.68 0.758293 + +# SampleName = 8,15-DiHETE +# InChI = InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 +# InChIKey = NNPWRKSGORGTIM-RBUKOAKNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2764959999745 +# MSLevel = MS2 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011011000000110000011000010110101100010000000000000000000000000000 +92.96 1.045296 +108.88 2.090592 +109.12 2.787456 +110.96 7.665505 +113.12 5.574913 +123.04 2.090592 +125.04 0.696864 +127.093 17.073171 +127.36 1.393728 +137.2 0.696864 +139.04 1.045296 +139.2 1.393728 +149.12 2.439024 +151.07 1.74216 +153.2 3.484321 +155.04 22.299652 +161.04 1.74216 +161.2 2.439024 +163.104 16.724739 +165.04 2.090592 +169.011 5.226481 +171.04 3.832753 +173.12 4.529617 +175.12 1.74216 +177.12 1.74216 +177.28 1.393728 +179.2 11.84669 +189.12 3.484321 +190.08 5.574913 +191.151 39.721254 +193.062 14.634146 +194.96 1.74216 +197.136 3.484321 +205.2 3.135889 +207.16 1.045296 +208.08 3.484321 +216.88 1.393728 +217.12 4.878049 +219.166 5.574913 +221.086 24.738676 +229.2 1.393728 +233.28 1.045296 +235.132 34.494774 +239.12 1.393728 +245.145 9.059233 +255.16 11.84669 +273.184 59.930314 +275.04 0.696864 +289.04 2.439024 +289.18 1.045296 +291.127 14.285714 +299.135 14.634146 +317.137 100 +335.129 84.320557 + +# SampleName = 11,12-EET +# InChI = InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- +# InChIKey = DXOYQVHGIODESM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711160000267 +# MSLevel = MS2 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000000000000000100000000000001100000001000010001000101110100001001011001000010100000011001010110101100011000000000000000000000000000 +127.2 3.378373 +139.28 2.027027 +147.2 3.378373 +149.163 24.324323 +151.04 2.027027 +153.2 5.4054 +159.04 1.351346 +161.2 4.054054 +163.112 16.891896 +167.064 100 +169.02 2.027027 +177.096 8.783789 +179.12 13.513507 +181.12 2.702708 +191.12 2.027027 +193.2 2.702708 +201.28 2.027027 +203.12 12.162162 +207.04 1.351346 +219.36 2.702708 +221.04 2.702708 +223.28 1.351346 +229.176 14.189188 +247.2 2.027027 +255.12 1.351346 +257.196 80.405396 +262.96 1.351346 +275.127 18.918923 +275.28 6.756762 +283.04 2.027027 +283.2 1.351346 +291.154 6.756762 +301.064 35.135139 +301.248 10.135135 +319.189 96.621611 + +# SampleName = 8,15-DiHETE +# InChI = InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 +# InChIKey = NNPWRKSGORGTIM-RBUKOAKNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2764959999745 +# MSLevel = MS2 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011011000000110000011000010110101100010000000000000000000000000000 +109.065 23.611111 +110.8 2.777778 +111.12 12.5 +113.12 13.888889 +119.2 4.166667 +122.96 2.777778 +123.12 4.166667 +124.96 4.166667 +127.12 65.277778 +139.04 5.555556 +147.2 4.166667 +149 8.333333 +150.96 2.777778 +151.12 11.111111 +153.12 6.944444 +155.029 29.166667 +161.12 5.555556 +163.088 54.166667 +171.04 20.833333 +173.04 15.277778 +175.147 12.5 +177.12 5.555556 +179.104 100 +189.12 4.166667 +190.24 4.166667 +191.1 91.666667 +193.04 52.777778 +197.12 6.944444 +205.12 11.111111 +207.12 5.555556 +208 2.777778 +217.12 26.388889 +219.12 9.722222 +221.12 33.333333 +227.04 2.777778 +235.072 15.277778 +245.12 12.5 +253.28 5.555556 +255.193 34.722222 +271.28 2.777778 +273.171 77.777778 +291.2 4.166667 +299.173 9.722222 +307.12 2.777778 +317.067 72.222222 +317.42 4.166667 +335.04 30.555556 + +# SampleName = 11,12-EET +# InChI = InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- +# InChIKey = DXOYQVHGIODESM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711160000267 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000000000000000100000000000001100000001000010001000101110100001001011001000010100000011001010110101100011000000000000000000000000000 +147.12 14.285665 +148.96 50.000086 +149.138 85.714335 +159.04 21.428584 +163.04 28.571502 +167.12 85.714335 +181.04 21.428584 +203.08 21.428584 +221.12 14.285665 +255.04 14.285665 +257.2 50.000086 +275.22 21.428584 +301.2 35.714249 +319.08 100 + +# SampleName = LTD4 +# InChI = InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 +# InChIKey = YEESKJGWJFYOOK-FDFHNCONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2780000000421 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000101101001000101110010001100010001011101111110011001011011000101110100011100111111111110010000000000000000000000000000 +222.88 0.151439 +409.36 0.151439 +477.28 0.706715 +477.52 0.302877 +495.223 100 + +# SampleName = LTB4_20-Hydroxy +# InChI = InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 +# InChIKey = PTJFJXLGRSTECQ-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718760000043 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000100000001100000001000010000100100000100001001011011000001110000011000011110101000010000000000000000000000000000 +70.96 50 +109.04 100 +109.28 100 +151.2 50 + +# SampleName = 8,15-DiHETE +# InChI = InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 +# InChIKey = NNPWRKSGORGTIM-RBUKOAKNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2764959999745 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011011000000110000011000010110101100010000000000000000000000000000 +111.04 0.171985 +127.056 0.401299 +139.107 0.152876 +155.104 1.490541 +155.52 0.076438 +163.194 0.496847 +171.2 0.133766 +173.164 0.324861 +177.12 0.324861 +178.96 0.133766 +179.12 0.248423 +179.28 0.191095 +191.234 1.089241 +193.12 0.248423 +195.2 0.076438 +197.12 0.114657 +197.44 0.095547 +208.12 0.171985 +216.88 0.191095 +217.175 1.051022 +219.12 0.076438 +221.206 2.140264 +233.12 0.057328 +235.152 6.439901 +235.52 0.324861 +235.84 0.076438 +236.16 0.095547 +253.24 0.133766 +254.96 0.076438 +255.327 0.36308 +273.225 3.363272 +291.277 1.738964 +299.216 0.936365 +299.44 0.229314 +317.229 15.57424 +318.16 0.133766 +318.3 0.133766 +335.129 100 +335.827 0.171985 + +# SampleName = 11,12-EET +# InChI = InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- +# InChIKey = DXOYQVHGIODESM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711160000267 +# MSLevel = MS2 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000000000000000100000000000001100000001000010001000101110100001001011001000010100000011001010110101100011000000000000000000000000000 +123.12 0.135624 +135.2 0.316456 +139.2 0.316456 +145.18 0.180832 +147.04 0.135624 +149.136 3.933092 +149.92 0.135624 +150.32 0.226039 +150.56 0.135624 +150.88 0.090416 +151.28 0.135624 +153.36 0.135624 +155.04 0.180832 +155.296 0.226039 +159.1 0.135624 +161.28 0.497287 +162.64 0.090416 +163.155 4.339964 +167.145 23.010849 +167.808 0.406872 +168.4 0.497287 +169.06 0.678119 +169.68 0.135624 +175.177 0.768535 +175.52 0.135624 +177.12 0.406872 +179.114 9.177215 +179.509 0.542495 +179.74 0.135624 +179.92 0.226039 +180.168 0.45208 +181.04 0.135624 +181.44 0.135624 +189.28 0.180832 +191.12 0.135624 +195.04 0.316456 +195.28 0.226039 +203.235 2.260397 +203.44 0.271248 +205.2 0.090416 +205.68 0.090416 +206.96 0.361663 +207.2 0.361663 +207.36 0.135624 +208.088 1.265823 +219.232 1.401447 +220.88 0.090416 +221.12 0.406872 +223.28 0.090416 +229.12 0.497287 +257.283 25.452079 +257.92 0.406872 +258.32 0.180832 +258.733 0.316456 +259.32 0.090416 +273.12 0.271248 +275.268 9.71971 +282.88 0.135624 +283.23 0.406872 +291.251 0.949367 +291.52 0.271248 +301.242 25.452079 +302 0.316456 +302.4 0.180832 +319.155 100 +319.8 0.180832 + +# SampleName = Phosphatidylcholine alkyl 18:1-16:0 +# InChI = InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- +# InChIKey = ITFYCOXGRQISEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.61 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +254.96 0.167031 +303.04 0.258501 +330.12 0.234639 +403.06 0.234639 +410.9 0.210777 +518.41 0.369855 +639.37 0.393716 +655.93 1.034003 +717.32 0.210777 +730.3 100 +731.12 0.286339 +731.76 0.38974 +785.79 0.254524 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-22:6 +# InChI = InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ +# InChIKey = FIJFPUAJUDAZEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999982531 +# MSLevel = MS2 +# IonizedPrecursorMass = 774.54 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +226.95 0.168176 +229.09 3.627577 +240.98 0.409606 +249.08 2.329522 +250.39 0.172404 +257.11 0.076742 +267.12 0.881895 +268.97 0.302527 +281.25 0.637823 +283.06 55.333282 +284.2 4.952163 +309.17 0.388465 +310.19 0.117332 +327.06 100 +328.09 7.149343 +403.07 1.208311 +418.77 0.097037 +446.19 13.193014 +447.12 1.409045 +464.14 87.697443 +465.26 9.038076 +493.39 0.086678 +506.18 0.15824 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-24:6 +# InChI = InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,21-22,24-25,28,30,34,36,39,42,46H,3-8,10,12-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b11-9-,17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ +# InChIKey = JKMKRFYKYHILMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 802.58 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +233.34 0.570801 +254.95 0.929382 +257.16 2.392975 +268.16 0.578119 +270.2 0.563483 +281.32 0.307355 +311.15 18.016831 +312.21 1.873399 +355.06 100 +356.09 18.27296 +403.98 1.141603 +446.28 7.186242 +464.14 42.700329 +465.11 12.023417 +533.99 0.687889 +536.61 0.687889 +553.9 0.35858 +701.91 0.636663 +714.73 0.570801 +725.68 0.607391 +728.61 0.812294 +729.83 1.090377 +730.47 0.32199 +742.06 2.136846 +758.95 0.907428 +784.23 0.607391 + +# SampleName = Phosphatidylethanolamine 16:0-16:1 +# InChI = InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,35H,3-23,25,27-34,38H2,1-2H3,(H,41,42)/b26-24- +# InChIKey = NJQOUKFMDSLWNH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.278894000028231 +# MSLevel = MS2 +# IonizedPrecursorMass = 688.49 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +227.17 1.994129 +253.09 100 +255.01 79.956204 +255.94 0.736151 +281.04 13.129572 +358.8 0.312165 +424.32 0.251596 +432.17 0.936495 +434.23 2.087313 +450.12 8.200158 +452.14 15.375297 +453.04 1.006383 +478.19 0.307506 +578.82 0.689559 +580.74 0.847971 +614.32 0.437963 +627.74 0.335461 +643.94 0.437963 + +# SampleName = Phosphatidylserine 18:1-18:0 +# InChI = InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38-39H,3-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27- +# InChIKey = IPZRENQGCCSGRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.7083900000188805 +# MSLevel = MS2 +# IonizedPrecursorMass = 788.54 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000001000000000000001001000100000001000011000010001001010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +269.25 0.019698 +281.19 2.430333 +283.11 3.853484 +284.23 0.653887 +327.32 0.033513 +390.88 0.036839 +417.06 3.737084 +418.46 1.901543 +419.08 10.968731 +420.05 1.486852 +435.21 0.371969 +437.12 2.380703 +438.1 0.352782 +521.96 0.050142 +524.1 0.079306 +525.31 0.023792 +547.73 0.064724 +680.95 0.11333 +687.05 0.021233 +699.4 0.062421 +701.12 100 +702.14 17.613772 +702.78 0.178565 +729.47 0.041444 +730.15 0.054235 +759.56 0.028652 + +# SampleName = Phosphatidylcholine lyso 20:2 +# InChI = InChI=1S/C28H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h16-17,19-20,27,30H,5-15,18,21-26H2,1-4H3/b17-16-,20-19- +# InChIKey = UYFMNJBGVSPBGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 606.38 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000100110011001010001101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +410.11 3.085534 +463.26 3.874856 +478.91 1.19116 +493.06 0.574053 +501.71 2.568886 +517.16 2.568886 +518.79 1.19116 +523.97 3.200344 +532.14 100 +533.87 1.535591 +535.26 1.435132 +540.64 0.947187 +545.99 1.435132 + +# SampleName = Phosphatidylethanolamine alkenyl 16:0-20:4 +# InChI = InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ +# InChIKey = QDRJMAHGAQYRIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.0143379998435194 +# MSLevel = MS2 +# IonizedPrecursorMass = 722.51 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +205.28 0.296269 +237.08 0.077771 +238.95 0.099065 +255.23 0.057402 +256.13 0.194426 +259.16 11.298028 +260.41 0.085177 +285.09 0.720304 +301.29 0.067586 +303.07 100 +304.25 2.798815 +375.03 0.274049 +418.23 5.809647 +419.16 0.046292 +436.08 39.251921 +437.27 1.33321 +481.7 0.067586 + +# SampleName = Phosphatidylinositol 18:0-20:4 +# InChI = InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 +# InChIKey = QTBZDDLLDFZGQX-NXTTVWEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.14665399999103101 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.55 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000011000000000000001001000100000000000011000000001001000101100101110100001101111111000101110010011111011110101100111000000000000000000000000000 +259.23 1.32393 +283.13 69.458956 +284.09 6.296096 +296.94 16.569839 +297.94 2.01181 +303.19 18.057715 +304.15 0.961991 +314.77 0.786551 +419.03 61.786016 +420.12 6.340119 +437.08 2.076434 +438.29 1.308316 +438.97 10.754304 +440.05 0.856163 +457.34 1.047434 +525.42 0.203632 +581.05 100 +582.16 20.642469 +599.08 24.395882 +600.19 7.787009 +601.16 17.176613 +601.99 1.998148 +618.82 1.531248 +620.23 0.327459 +723.24 1.012953 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-24:4 +# InChI = InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,34,36,39,42,46H,3-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,36-34-,42-39+ +# InChIKey = LAUMCRQBKCWQHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.914721999919493 +# MSLevel = MS2 +# IonizedPrecursorMass = 806.60 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +275.48 0.885978 +310.86 0.362096 +315.05 0.885978 +356.96 0.454545 +359.14 100 +360.27 14.298921 +366.09 0.855162 +445.93 2.634823 +447.28 2.380586 +457.35 1.371341 +458.23 0.670262 +464.24 20.785824 +465.15 1.733436 +505.62 0.631741 +540.29 0.885978 +667.09 0.362096 +732.09 18.143297 +746.38 0.493066 +747.11 0.585516 +773.64 0.731895 + +# SampleName = Phosphatidylcholine alkyl 18:0-20:4 +# InChI = InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33- +# InChIKey = VEJXVXTVFCQWMP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.63 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010100000000110010001010001101000101101101110100011101011101000101011000011110011111111110010000000000000000000000000000 +280.23 1.213961 +771.47 2.926512 +780.21 100 +780.93 0.585302 +781.54 2.189465 +794.29 7.457186 +796.67 6.308259 +810.47 1.951008 + +# SampleName = Phosphatidylethanolamine alkenyl 20:1-18:2 +# InChI = InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,29-32,42H,3-23,25,27-28,33-41,44H2,1-2H3,(H,46,47)/b26-24-,31-29-,32-30- +# InChIKey = GPGJCRAIGHOCDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.3854060000967365 +# MSLevel = MS2 +# IonizedPrecursorMass = 754.58 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101010011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +279.07 100 +279.98 27.60463 +453.62 2.997922 +492.24 33.897299 +493.4 2.671416 +575.65 4.600772 +630.78 2.315227 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-20:5 +# InChI = InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+ +# InChIKey = UZKXXUJVNWVEAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355980000824275 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.53 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +245.03 2.11895 +257.26 19.937395 +258.15 1.17987 +283.05 4.454611 +301.01 100 +301.78 1.276186 +303.07 16.614496 +304.06 1.324344 +403.05 2.648688 +421.14 3.635926 +446.3 9.174091 +462.01 1.998555 +464.18 45.268481 +465.4 9.872381 + +# SampleName = Phosphatidylethanolamine alkenyl 18:1-22:6 +# InChI = InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+ +# InChIKey = MEWSEYMCACAAEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.3355979999687406 +# MSLevel = MS2 +# IonizedPrecursorMass = 772.53 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +228.95 1.249091 +230.06 0.180522 +241.21 0.123979 +247.31 0.107612 +249.16 0.343801 +250.17 0.143191 +255.39 0.813333 +265.11 0.61316 +272.77 0.42618 +281.16 2.740119 +282.46 1.671221 +283.14 52.264348 +284.3 4.708724 +307.37 0.142972 +309.17 0.445392 +311.28 0.249654 +327.07 100 +328.1 6.76874 +401.03 1.607726 +416.99 0.650874 +444.19 14.308993 +445.11 1.511335 +447.99 0.111499 +450.76 0.166618 +462.1 86.188509 +463.17 10.012546 +491 0.307894 +505.89 0.119326 +699.34 0.250037 + +# SampleName = Phosphatidylethanolamine alkenyl 18:0-18:2 +# InChI = InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+ +# InChIKey = QBAQUPWJTLVJBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.314465999868844 +# MSLevel = MS2 +# IonizedPrecursorMass = 726.54 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +218.68 0.663746 +260.92 0.922607 +266.61 0.670384 +279.07 100 +280.31 8.071154 +307.18 1.088544 +446 4.86526 +447.42 1.798752 +464.29 15.173238 +465.28 1.075269 +496.73 0.504447 +553.39 0.398248 +666.5 0.78322 +711.57 0.318598 +726.82 0.78322 + +# SampleName = Phosphatidylcholine lyso 15:0 +# InChI = InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3 +# InChIKey = AGHWJZIEMKQLQP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 540.33 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000100110011001010000101000101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +372.7 1.147695 +386.13 0.721229 +466.13 100 +466.98 0.84666 +496.04 0.507996 +528.52 0.514268 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +171.9715 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0145 15.632838 +65.9985 3.468748 +73.9803 36.881493 +74.9644 3.961021 +100.9674 23.9777 +100.9912 34.553092 +117.0459 9.170716 +126.9703 11.443509 +144.0565 17.638911 +150.0116 28.271041 +177.0219 2.997756 +184.0517 32.517405 +193.0172 6.000924 +220.0284 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0145 12.653508 +65.9984 18.351543 +73.9803 15.064653 +74.9643 100 +117.0459 27.51125 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +146.9761 0.374982 +171.9713 0.362675 +172.9555 16.680126 +189.982 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0445 21.038991 +89.0386 0.416875 +100.0758 24.724682 +125.0153 100 +198.1036 0.641776 +258.0719 37.811773 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +86.0601 1.353349 +91.054 6.164846 +128.107 5.437648 +192.1749 0.10848 +252.1418 100 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +59.0491 0.719777 +70.0652 1.487984 +77.0388 0.784865 +79.0542 1.130876 +91.0542 15.518807 +92.0621 0.505442 +93.0699 15.728538 +98.0597 0.492498 +99.0679 4.717423 +103.0542 4.596628 +104.0619 0.980501 +105.0575 0.625434 +105.0699 10.143438 +106.0653 1.554702 +107.0732 1.133156 +108.0808 1.266287 +109.0648 1.954508 +115.0542 1.308637 +117.0573 1.884554 +117.0699 5.726874 +118.0652 18.86624 +119.0489 1.237576 +119.073 12.875362 +119.0855 14.879018 +120.0808 100 +121.0648 1.435601 +129.0699 1.647829 +130.0652 3.187176 +131.073 6.070604 +131.0855 2.632282 +132.0808 13.336283 +133.0522 12.531676 +133.0886 11.924246 +133.1011 2.080342 +134.0964 11.319705 +135.1042 4.507345 +136.1125 0.471106 +143.0729 1.713178 +144.0807 2.464967 +145.0886 3.698199 +146.06 5.840025 +146.0964 40.080713 +147.0679 28.263514 +147.1043 4.167503 +148.0757 32.962608 +148.1121 38.645394 +149.0954 0.484137 +158.0963 6.024888 +159.1045 1.149423 +160.0755 1.808954 +160.1121 34.067466 +161.0833 1.958873 +161.12 0.929073 +162.0913 6.4943 +172.1126 0.610752 +174.1276 2.438992 +175.1355 2.12634 +176.107 2.882429 +176.1434 5.369136 +188.1433 1.76617 +193.1094 0.490848 +206.1175 10.364831 +234.1489 14.773121 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +65.0385 0.721365 +70.0652 1.347019 +77.0386 3.589992 +79.0542 3.775989 +91.0542 37.101346 +92.0621 2.071667 +93.0699 29.667616 +99.0678 1.677138 +103.0542 8.446262 +104.0495 1.622717 +104.0621 2.495411 +105.0448 0.772198 +105.0573 3.2318 +105.0699 12.560049 +106.0652 3.47845 +107.0729 1.138486 +107.0854 0.808089 +108.0808 1.578172 +109.0648 1.91099 +115.0542 2.906633 +116.0621 1.139293 +117.0573 4.259718 +117.0699 8.177326 +118.0652 38.13686 +119.0492 2.297256 +119.073 27.240066 +119.0855 12.590932 +120.0808 100 +121.0648 0.993891 +129.0698 1.423282 +130.0651 5.20848 +131.0729 12.275226 +131.0854 1.552965 +132.0443 1.293015 +132.0808 18.457508 +133.0522 19.680966 +133.0886 16.559511 +134.0964 11.446297 +135.1042 3.466431 +143.0729 1.841099 +144.0808 4.541425 +145.0886 6.834452 +146.06 11.555224 +146.0964 22.368382 +147.0679 19.970046 +147.0916 1.463208 +147.1043 2.054835 +148.0756 11.013233 +148.1121 18.499075 +158.0965 4.796395 +159.1045 0.710792 +160.0757 1.270757 +160.112 19.598192 +161.0834 0.679825 +161.1202 0.451149 +162.0913 3.665226 +162.1279 0.576408 +172.1119 0.593407 +174.1278 1.290622 +176.1068 0.967987 +176.1433 1.541975 +206.1174 1.365521 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +139.0056 0.136142 +146.9761 1.641259 +171.9714 4.630747 +172.9555 100 +189.982 82.665921 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +91.0543 0.692864 +93.0698 0.827065 +98.0598 0.429652 +99.0679 8.179336 +105.0698 0.822406 +116.0708 0.682002 +117.0699 0.660651 +118.0651 4.073109 +119.0855 14.383136 +120.0808 16.711068 +131.073 0.420654 +131.0855 1.210768 +132.0808 2.766875 +133.0885 1.352716 +134.0963 1.285362 +135.0807 0.427868 +135.1042 1.969414 +145.0884 0.690947 +146.0965 73.11545 +147.068 2.184919 +147.1044 1.444535 +147.117 1.095947 +148.0757 34.534268 +148.1122 100 +149.0961 1.808111 +158.0964 6.971151 +159.1042 3.53444 +160.1121 62.852625 +172.1118 0.882705 +173.1198 1.777336 +174.1278 2.962653 +175.1356 64.539872 +176.1069 20.31792 +176.1433 34.601808 +177.1147 3.291648 +186.1276 1.735859 +187.099 0.412933 +188.1434 47.937156 +192.1019 1.607435 +193.1097 8.557102 +204.1383 1.538777 +205.1096 2.688687 +206.1176 74.535813 +206.1538 6.210188 +216.1382 13.287322 +219.1251 0.545138 +234.1484 3.377211 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +84.9839 0.167366 +108.9835 0.230022 +139.0056 0.557232 +144.9599 0.408356 +146.9762 0.950655 +154.0052 0.297272 +164.0008 0.964979 +171.9714 5.613995 +172.9555 100 +172.9659 5.73497 +189.9819 14.177086 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +70.0652 0.242145 +91.0542 0.225584 +99.0679 0.895962 +105.07 0.155885 +117.0699 0.135148 +118.0651 0.419414 +119.0855 2.020389 +120.0808 2.430455 +132.081 0.154985 +133.0885 0.126483 +133.1005 0.130808 +134.0963 0.290121 +135.1043 0.29771 +145.0883 0.126692 +146.0964 4.346669 +147.0678 0.975365 +147.1043 0.226574 +148.0757 6.292786 +148.1121 4.827479 +158.0965 0.536371 +159.104 0.143932 +160.1121 3.45698 +162.0918 0.257125 +174.1277 0.242658 +175.0993 0.133349 +175.1356 1.975925 +176.107 1.816817 +176.1434 1.895532 +177.115 0.203806 +186.1276 0.140045 +188.1435 1.184786 +193.1098 0.289999 +204.1379 0.13836 +206.1176 6.656098 +206.153 0.364007 +216.1384 0.336263 +234.149 100 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +70.0651 1.127073 +91.0542 4.36615 +93.0699 3.01753 +99.0678 6.198567 +103.054 0.80607 +105.07 3.55568 +109.0651 0.780775 +117.0696 2.293252 +118.0651 6.013755 +119.0729 1.817943 +119.0855 13.37573 +120.0808 42.913927 +130.0653 1.772407 +131.0724 1.085623 +131.0858 1.732203 +132.0807 3.654507 +133.0521 3.441682 +133.0885 4.020358 +133.1008 1.298876 +134.0964 6.081188 +135.1043 3.571495 +144.0807 1.247623 +145.0887 1.314255 +146.0965 33.650046 +147.0678 17.189588 +147.1046 3.054814 +148.0756 42.246435 +148.1121 35.204095 +158.0961 4.773033 +159.1041 1.581339 +160.112 30.495689 +161.0828 1.55912 +162.0912 4.604602 +174.1277 1.776947 +175.1353 7.166995 +176.1069 5.314851 +176.1434 8.785113 +186.1277 1.054586 +188.1431 4.973712 +193.1097 1.397695 +206.1175 23.133871 +216.1385 0.818261 +234.1489 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +220.0285 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0444 3.818763 +100.0757 8.948889 +125.0151 8.126933 +198.1051 0.241429 +258.0717 100 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +108.9837 0.123606 +144.9605 0.105609 +146.9762 1.910021 +171.9714 1.155647 +172.9555 100 +189.9818 0.827192 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +65.0386 3.32059 +91.0544 100 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +69.0701 0.816453 +70.04 99.110124 +89.0388 1.146724 +90.0468 0.329937 +98.9997 0.376327 +103.0539 0.485877 +125.0153 100 +128.0617 0.432918 +130.0777 0.714438 +137.0152 0.416787 +138.9945 4.148104 +139.0057 2.416192 +139.0303 0.676487 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +100.0184 23.311191 +164.0009 100 +171.9717 30.623276 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +84.9837 0.982254 +86.963 0.510793 +90.0336 0.803969 +108.9838 1.792772 +110.9993 0.236262 +118.029 0.403964 +120.9606 0.622186 +126.9945 0.403635 +128.002 0.253366 +139.0055 1.113434 +144.9604 1.655064 +146.9759 0.275096 +154.0047 0.222342 +162.9713 0.367206 +164.0007 4.058953 +171.9714 6.301184 +172.9559 100 +189.9822 2.982709 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +86.0601 1.493205 +91.0541 6.133531 +128.1071 6.061633 +192.1748 0.153473 +252.1419 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +77.0385 6.838428 +92.0495 5.923168 +94.0651 12.075092 +104.0495 100 +105.0447 1.481275 +128.9849 7.115519 +130.0649 0.861048 +146.0116 3.661273 +149.0154 3.472498 +158.0601 0.908841 +159.0554 2.466678 +186.0661 15.435841 +193.0288 13.67585 +195.0318 2.745007 +205.0163 12.083135 +222.0427 9.880092 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +86.0601 22.250884 +91.0542 26.682953 +128.107 100 +192.1746 4.762596 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +70.04 94.807622 +89.0386 5.188961 +90.0465 0.734464 +98.9996 2.477735 +103.0543 0.768161 +125.0153 100 +128.0626 0.451905 +138.9943 1.779532 +139.0058 4.697462 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +53.0385 2.354142 +55.029 3.834013 +63.9949 2.155764 +65.0386 21.429431 +66.0214 1.078262 +67.0289 1.021987 +75.9949 1.645151 +77.0386 45.758446 +83.0241 1.881903 +87.9949 9.094367 +92.0495 100 +93.0573 5.820403 +94.0652 27.147205 +95.0493 5.214675 +100.9902 10.118718 +101.9742 1.617794 +104.0495 82.512784 +105.0447 13.150906 +116.9976 2.212504 +119.0604 2.210562 +125.0152 1.19934 +128.9851 30.467987 +130.0652 6.831498 +131.0604 2.714421 +132.0445 3.618496 +132.0682 0.873215 +146.0116 28.227367 +149.0152 2.15568 +150.0106 5.938526 +158.0599 1.27723 +158.0716 1.066695 +159.0554 2.683602 +159.0796 1.10545 +160.0631 0.975633 +178.0057 1.081682 +186.0662 3.730075 +193.029 11.313752 +195.0322 1.513265 +205.0163 0.997163 +222.0428 52.213496 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +220.0286 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0445 3.138832 +89.0386 0.508652 +100.0757 2.000496 +125.0154 100 +222.0957 0.120268 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +70.0652 0.69534 +91.0539 0.711731 +99.0678 8.831501 +105.0697 1.051478 +116.0709 0.634179 +118.0652 3.603347 +119.0856 17.343177 +120.0807 14.949478 +131.0731 0.811691 +131.0859 1.080133 +132.0807 2.199582 +133.0888 1.299108 +134.0965 2.102876 +135.0805 0.680393 +135.1043 1.560082 +145.0887 0.504201 +146.0965 68.584199 +147.0679 2.432559 +147.1043 1.773183 +147.1172 1.585573 +148.0756 33.610704 +148.1121 100 +149.0956 1.426092 +158.0964 7.365007 +159.104 4.765373 +160.112 63.753405 +172.1119 1.167062 +173.1199 1.061906 +174.1275 3.655978 +175.1355 61.643131 +176.1068 20.4389 +176.1434 35.215742 +177.1148 5.199036 +186.1273 1.738048 +188.1433 46.297549 +192.1011 1.733297 +193.1097 8.640246 +204.1383 2.113696 +205.1098 3.146296 +206.1175 74.147091 +206.1532 6.192356 +216.1381 13.425165 +219.1254 0.897773 +234.1486 12.87877 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +234.1488 100 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +86.0601 22.932685 +90.0465 0.199604 +91.0543 27.37276 +100.1121 0.764112 +128.1071 100 +192.1747 4.54822 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +65.0385 0.448327 +86.0601 7.319577 +91.0543 100 +100.1121 0.251288 +128.107 7.997933 +192.1744 0.450689 +252.1418 50.347732 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0144 11.609407 +65.9985 11.994465 +73.9804 16.450788 +74.9643 100 +117.046 34.625034 +150.0115 15.127297 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +146.0959 0.254513 +148.1123 0.236034 +206.1178 0.289745 +234.1489 100 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +69.0699 0.410523 +70.04 100 +125.0152 25.391326 +138.9946 1.204837 +165.0469 0.353673 +292.1211 86.43968 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +172.9551 1.717961 +189.982 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0444 19.20299 +100.0757 100 +125.0153 53.342889 +198.1044 8.551954 +222.0949 1.761723 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +62.9632 1.106739 +63.0228 9.272803 +74.015 7.890799 +75.0228 2.710251 +84.9839 13.377956 +86.9632 25.286033 +90.0338 9.37247 +99 2.211701 +100.0181 11.350545 +108.9838 100 +109.9912 1.986247 +110.9997 2.632152 +112.9786 2.276079 +118.0284 6.442791 +120.9604 7.097453 +126.9942 5.497951 +128.0024 4.290267 +135.9945 8.721558 +139.0056 7.389236 +144.9604 45.35263 +146.9766 1.526909 +154.0047 2.717534 +162.971 8.160884 +164.0009 51.559651 +171.9714 27.789277 +189.9817 2.485145 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +116.0137 1.217897 +126.9051 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0444 6.837049 +89.0385 0.219602 +100.0757 7.051338 +125.0153 100 +258.0716 0.648827 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +68.9973 1.073793 +77.0385 2.044082 +89.0385 6.028587 +91.0414 0.9405 +103.0413 2.133449 +104.0494 5.955147 +105.0333 1.436712 +105.0576 1.321787 +106.0652 1.023417 +107.0495 0.98852 +114.0337 5.184935 +115.0416 1.169954 +116.0494 5.305983 +117.0334 1.485437 +117.0576 2.773463 +118.0414 1.521521 +119.0368 1.984986 +120.0442 6.149428 +127.0416 2.514891 +128.0497 4.051891 +129.0334 3.182166 +129.0446 15.456186 +130.0291 2.947363 +130.04 16.452773 +132.0443 2.824871 +133.0285 2.654084 +133.0521 14.552303 +134.0361 1.522071 +134.0599 12.670271 +141.0447 5.734482 +143.0365 2.690081 +143.0602 7.10742 +144.0443 7.447016 +145.0285 2.394703 +145.0521 8.214596 +146.0235 3.361656 +146.0601 0.965697 +154.0526 0.96224 +155.0363 1.515037 +155.06 5.487898 +156.0443 65.499597 +157.0284 1.928177 +157.0521 0.99392 +159.0314 1.272873 +159.0554 1.449181 +162.0309 1.648966 +169.0397 4.290942 +170.0476 5.590955 +171.0553 14.128723 +172.0392 100 +177.0541 1.441493 +181.0398 1.353193 +182.0475 4.866751 +183.0552 32.596821 +184.0386 1.525356 +186.055 1.389844 +197.0342 1.94314 +199.0501 18.42381 +200.0342 35.498675 +201.0417 5.972346 +210.0422 7.345473 +211.05 3.86946 +219.0683 0.901166 +229.0767 0.980987 +233.0708 1.216322 +242.0322 2.030529 +244.0866 3.682643 +245.0708 4.738756 +246.0791 2.455846 +259.087 1.08026 +261.078 1.173944 +272.0819 14.544306 +273.0664 7.935386 +274.0736 2.865478 +284.0822 0.931728 +300.0761 14.79058 +301.0847 7.833498 +328.0712 29.169189 +329.0792 4.554312 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +171.9714 100 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +164.0011 81.043367 +171.9714 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +63.0228 0.561618 +65.0386 0.396132 +72.0445 0.622634 +89.0386 12.108551 +90.0464 3.874185 +98.9996 6.436012 +100.0762 0.159554 +125.0153 100 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +129.045 1.416552 +130.0402 0.473288 +134.0599 6.898004 +141.0448 0.52193 +143.0604 4.62479 +145.0289 2.385088 +156.0443 1.130847 +161.0703 0.508625 +162.055 1.678096 +169.0396 3.210105 +171.0556 1.852182 +172.0391 5.053472 +177.0545 2.002297 +182.0713 0.828199 +183.0552 3.80381 +199.0496 0.622358 +201.0416 4.273237 +201.066 4.261303 +202.0497 0.633502 +210.0423 2.925109 +210.0658 3.389032 +211.0504 1.099778 +216.0654 11.572944 +225.066 0.637729 +262.086 0.605272 +272.0825 0.748423 +273.0883 1.233046 +284.0835 0.480905 +287.0802 2.306357 +289.0967 1.018135 +303.0756 2.19536 +312.0783 1.257415 +315.0996 1.633051 +316.1076 6.106378 +317.0908 1.789197 +328.0712 4.530983 +329.079 100 +340.0701 0.637889 +344.1026 89.206884 +372.0974 16.689153 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +84.0807 0.165695 +114.9958 0.171563 +131.0274 0.366686 +145.0546 0.14518 +171.0585 0.204332 +186.0819 0.548507 +187.1012 4.870748 +215.0963 100 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +116.0143 1.981355 +126.9051 100 +369.8243 1.822523 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +116.0137 1.975485 +126.9051 100 +230.9176 0.572516 +369.8222 1.672288 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +134.06 0.309786 +172.0395 0.888671 +177.0539 0.195634 +201.066 0.603518 +287.0816 0.309601 +303.0752 0.633437 +316.1076 2.950847 +317.0927 0.345154 +329.079 1.869539 +340.0718 0.339381 +344.1027 27.47399 +372.0978 100 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +126.905 100 +214.9237 3.069188 +242.9186 6.619586 +369.8226 48.401038 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0145 44.886678 +73.9802 100 +74.9643 6.89756 +100.9673 57.572223 +100.9912 64.578827 +117.0457 19.096742 +126.9701 29.483703 +144.0568 36.800829 +150.0114 83.322802 +177.0222 6.233549 +184.0516 91.72495 +193.0171 15.737327 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +106.0655 0.348917 +107.0491 0.450048 +120.0441 0.35947 +129.0447 1.207499 +130.0399 0.400971 +134.0601 5.590988 +141.0448 0.725336 +143.0604 4.289116 +144.0442 0.301194 +145.0283 2.48966 +155.0606 0.433998 +156.0443 1.730184 +157.0285 0.25378 +160.0394 0.437095 +161.0702 0.356024 +162.0548 1.705928 +169.0397 2.328685 +171.0317 0.45332 +171.0553 2.143934 +172.0392 3.907159 +177.0547 1.991581 +182.0718 0.943502 +183.0552 4.466129 +186.0553 0.472522 +187.0502 0.88127 +199.0502 0.880345 +200.0338 0.907968 +201.042 3.291737 +201.0659 4.73553 +202.05 0.497409 +210.0423 2.086571 +210.0662 3.406035 +211.0502 0.947042 +216.0654 10.655309 +225.0651 0.471248 +242.0323 0.841955 +261.0787 0.265808 +272.0809 1.068367 +273.0661 0.85885 +273.0896 1.356997 +275.0827 0.597132 +284.0822 0.276508 +287.0817 2.900822 +288.0648 0.643742 +288.1127 1.056902 +289.0964 1.299915 +300.0768 1.245836 +301.0846 8.975207 +303.0763 1.419778 +312.0765 0.996266 +315.1 2.271267 +316.1078 6.1089 +317.0918 0.938071 +328.0713 3.768375 +329.0793 100 +340.0711 0.753857 +344.1027 80.905203 +372.0976 17.042192 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +143.9523 0.106196 +146.9766 0.298334 +171.9713 0.621038 +172.9554 17.995604 +189.9821 100 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +125.0153 100 +138.9946 8.325318 +139.0307 3.268294 +165.0466 4.298386 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +172.9548 1.871775 +189.9819 100 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +65.0384 0.371711 +86.0601 7.410453 +91.0544 100 +128.107 8.518322 +192.1746 0.481918 +252.1415 45.916366 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +70.0399 3.69636 +125.0147 0.797781 +138.9939 0.159242 +292.1212 100 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +65.0386 0.77214 +70.065 0.886744 +77.0386 4.140766 +79.0543 3.813931 +91.0542 36.26531 +92.062 2.935559 +93.0698 28.091424 +99.0679 2.490533 +103.0543 8.502942 +104.0495 1.921179 +104.062 3.332713 +105.0451 1.12434 +105.0573 3.11517 +105.0699 11.330965 +106.0651 3.113586 +107.0728 2.18341 +107.0852 0.963245 +108.0804 1.968959 +115.0542 2.639729 +116.0624 1.260116 +117.0575 4.892278 +117.0699 9.690953 +118.0651 36.292415 +119.0488 1.790808 +119.073 26.256423 +119.0855 13.490904 +120.0808 100 +129.0701 1.222433 +130.0651 6.775462 +131.0729 13.453873 +131.086 1.965976 +132.044 1.171313 +132.0807 19.834854 +133.0522 20.784337 +133.0885 17.496391 +134.0964 12.841352 +135.1044 3.125608 +143.0728 2.133207 +144.0806 4.790069 +145.0886 5.622587 +146.0599 11.686613 +146.0965 22.821347 +147.0678 19.925009 +147.0922 1.796323 +147.1043 2.178875 +148.0756 12.677927 +148.112 18.331814 +158.0963 3.705199 +160.0755 1.609551 +160.112 21.504581 +162.0912 4.075682 +172.1116 1.122057 +174.1286 1.064305 +176.107 1.255922 +176.1439 1.637899 +206.1176 0.815261 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +234.1489 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +53.0385 0.396488 +55.0291 0.925198 +63.9948 0.651504 +65.0386 2.607015 +75.9949 0.377617 +77.0386 7.255836 +83.0237 0.414744 +87.9949 1.243834 +92.0495 21.694843 +93.0572 0.515515 +94.0652 7.4588 +95.0492 0.801149 +100.9901 1.602401 +101.974 0.500975 +104.0495 32.260057 +105.0447 2.056846 +117.0573 0.243179 +119.0007 0.305978 +119.0604 0.995813 +128.985 8.099108 +130.0651 0.785571 +131.0605 0.585694 +132.0444 0.585502 +146.0116 5.64562 +149.0151 0.736172 +150.0108 0.589473 +158.0603 0.350548 +159.0555 1.41472 +159.0787 0.364589 +177.0215 0.659421 +186.0661 2.961495 +193.0289 4.763723 +195.0321 0.53901 +205.0165 1.027622 +222.043 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0386 0.139626 +77.0385 0.750938 +92.0495 2.211877 +94.0652 0.988915 +104.0495 5.942486 +105.0445 0.218275 +119.0602 0.133275 +128.9852 0.855014 +146.0116 0.633249 +159.0551 0.203905 +186.0663 0.707821 +193.0286 0.444205 +195.0317 0.171327 +205.0164 0.402757 +222.0431 100 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +146.0965 0.155585 +148.0752 0.102432 +176.1076 0.106574 +206.1174 0.378662 +234.1489 100 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +70.0651 1.502237 +77.0387 1.226303 +79.0541 1.709808 +91.0542 15.305325 +93.0698 15.438402 +99.0678 4.409045 +103.0542 4.281834 +104.0621 0.863416 +105.0577 1.224505 +105.0699 12.82005 +106.0652 1.682124 +107.0728 1.4795 +108.0803 0.959041 +109.0648 2.06646 +115.0537 1.019229 +117.0576 1.592149 +117.0697 6.483245 +118.065 19.283159 +119.0494 1.773988 +119.073 14.786409 +119.0855 15.886789 +120.0808 100 +130.065 3.846084 +131.0728 5.165614 +131.0853 3.402096 +132.0806 13.912116 +133.0522 13.150025 +133.0886 12.629654 +134.0965 11.561727 +135.1041 5.642909 +143.0733 1.308602 +144.0806 3.115936 +145.0886 2.794007 +146.0595 5.68944 +146.0964 39.196813 +147.0678 26.537103 +147.1044 3.263944 +148.0756 33.343603 +148.112 36.8091 +158.0964 6.180495 +159.1037 1.942259 +160.112 40.544818 +161.0834 2.897499 +162.0912 7.115103 +172.1124 1.249447 +174.1278 2.964713 +175.1356 3.288938 +176.107 2.423609 +176.1433 6.858233 +188.1428 2.154166 +206.1172 9.342234 +234.1486 14.031841 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +70.0649 0.182064 +99.0679 1.036802 +105.0696 0.207164 +118.0648 0.288281 +119.0854 1.68059 +120.0807 2.673953 +134.0964 0.498231 +135.1045 0.214093 +146.0964 4.337701 +147.0678 1.054383 +147.1048 0.304105 +148.0756 6.112879 +148.112 4.735841 +158.0962 0.590296 +160.112 3.503774 +162.0911 0.225675 +174.1273 0.152887 +175.1355 2.035973 +176.1067 1.815113 +176.1434 1.88048 +188.1429 1.161109 +193.11 0.29956 +205.1094 0.286519 +206.1174 6.766004 +216.1392 0.270003 +234.1488 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0445 7.527689 +98.9998 0.183914 +100.0758 7.615396 +125.0154 100 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +65.0386 0.504818 +86.0601 0.868971 +89.0386 0.15661 +91.0543 100 +128.107 1.035421 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +65.0386 2.751967 +91.0543 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0444 3.916033 +100.0758 9.187198 +125.0152 7.794135 +198.1048 0.216934 +258.0717 100 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +65.0387 0.329098 +86.0601 0.787564 +90.0466 0.181046 +91.0543 100 +100.112 0.124608 +128.107 0.814442 +252.1406 0.537308 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0444 1.352553 +89.0386 3.186033 +90.0462 0.53843 +98.9996 1.191462 +100.0759 0.553321 +125.0153 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0444 20.319534 +89.0389 0.226504 +100.0757 24.840906 +125.0153 100 +198.1041 0.476571 +258.0716 36.625604 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +104.0495 0.164414 +222.0431 100 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +65.0386 0.917387 +91.0543 100 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +65.0385 0.416516 +91.0543 100 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +171.9714 100 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +65.0386 0.801817 +89.0384 0.125814 +91.0543 100 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +164.0008 15.267641 +171.9715 100 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +65.0385 0.386498 +91.0543 100 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +69.0699 0.905604 +70.04 99.762146 +89.0387 1.126093 +103.0543 0.479832 +125.0153 100 +129.0698 0.362351 +130.0778 0.758293 +138.9945 3.682338 +139.0057 1.89991 +139.031 0.506513 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +108.9841 0.256276 +146.9764 1.468142 +171.9715 4.14018 +172.9555 100 +189.9821 77.870451 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +84.9606 0.137471 +146.9762 2.119095 +171.9716 1.429614 +172.9555 100 +189.982 0.777324 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +100.0181 84.984527 +164.0009 100 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +63.0229 0.26261 +74.0148 0.144403 +84.9602 0.116962 +84.9839 0.846511 +86.9631 0.413028 +90.0338 0.611312 +100.018 0.206088 +108.9838 1.745789 +112.9787 0.229169 +118.0284 0.178577 +120.9606 0.519568 +126.9945 0.285591 +128.0024 0.302972 +135.9949 0.187075 +139.0056 1.175622 +144.9604 1.69369 +146.9761 0.508891 +154.0051 0.261669 +155.0007 0.15422 +162.9708 0.453553 +164.0009 4.384067 +171.9715 6.071032 +172.9555 100 +172.9666 34.077849 +173.9635 0.312157 +189.9819 2.178035 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +171.9714 100 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +84.9837 0.231711 +90.0338 0.150436 +139.0059 0.611691 +146.9763 0.867642 +154.006 0.227284 +164.0008 0.807249 +171.9715 5.876846 +172.9556 100 +189.9819 14.644491 + +# SampleName = Metolachlor morpholinone +# InChI = InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3 +# InChIKey = DVBDYPDVNRJKNJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000012649296 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1489 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001001000000000110000010010010000000001111101101001110000110001101011001011100111001111111111111000000000000000000000000000 +59.0491 0.502555 +70.0651 1.413228 +91.0542 4.653127 +93.0699 3.430114 +99.0679 6.6785 +103.0542 1.345424 +105.0698 4.150286 +109.0648 1.314802 +117.07 1.957329 +118.0652 6.060425 +119.0729 1.625006 +119.0855 13.348799 +120.0808 45.899484 +129.07 0.417101 +130.0647 1.141485 +131.073 1.541432 +131.0856 1.714658 +132.0808 4.3292 +133.0523 2.82003 +133.0887 3.547454 +133.1012 1.181692 +134.0964 6.728969 +135.1042 4.166597 +136.1121 0.513344 +143.0728 0.898318 +144.0811 0.791226 +145.0884 1.084561 +146.0965 34.416886 +147.0679 16.473013 +147.1043 3.266473 +148.0757 42.146572 +148.1121 38.878082 +149.096 0.806363 +158.0964 6.261745 +159.1041 0.658266 +160.1121 34.372556 +161.0836 2.278442 +162.0914 3.996335 +162.1281 0.520748 +174.1277 2.199683 +175.0991 0.824601 +175.1356 8.00865 +176.107 5.918648 +176.1434 9.114669 +177.115 0.574467 +186.1274 1.359493 +187.0994 0.58029 +188.1434 4.02342 +193.1095 0.912598 +204.1381 0.526751 +205.1102 0.55468 +206.1175 25.729625 +234.1489 100 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +164.0017 88.003662 +171.9711 100 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +171.9713 100 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +62.9631 0.158921 +63.0228 1.532923 +74.0151 1.159466 +75.0229 0.276165 +84.9839 2.655467 +86.9632 5.40034 +90.0337 2.173765 +98.9995 0.489568 +100.0181 2.464338 +108.9839 20.926263 +109.9919 0.330907 +110.9995 0.292135 +112.9788 0.611434 +118.0287 1.081543 +120.9605 1.500912 +126.9944 1.120518 +128.0022 0.803246 +135.9947 1.427308 +139.0056 1.870936 +143.9524 0.118151 +144.9605 9.03443 +154.0051 0.190024 +155.0005 0.682287 +162.9711 1.467825 +164.0009 10.947993 +171.9714 5.575435 +172.9555 83.37235 +172.9666 100 +173.9636 0.733919 +189.9819 0.390215 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +69.0698 0.555683 +70.04 100 +125.0153 58.968033 +138.9944 3.682088 +139.0306 0.633486 +155.0264 0.238262 +165.0461 0.797085 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +70.0399 3.198946 +125.0147 0.711782 +292.1212 100 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +69.0699 0.839392 +70.04 100 +125.0153 56.398759 +138.9945 3.484747 +139.0308 0.783109 +155.0259 0.255147 +165.0467 0.983165 + +# SampleName = Dichlobenil +# InChI = InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H +# InChIKey = YOYAIZYFCNQIRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0304559999904086 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9715 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +164.0011 100 +171.9709 28.255152 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +69.0699 0.83711 +70.04 100 +125.0153 84.712416 +129.0699 0.368222 +130.0778 0.563022 +137.0146 0.338108 +138.9945 5.248163 +139.0049 0.715422 +139.0309 0.832281 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +125.0152 100 +138.9946 8.26696 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +69.0699 1.187123 +70.04 100 +125.0153 87.199165 +130.0779 0.492546 +138.9945 5.244519 +139.0057 0.476687 +139.0311 1.109339 +165.0471 0.408926 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0145 15.769002 +65.9986 14.097591 +73.9803 26.05477 +74.9643 100 +117.046 39.906458 +144.0567 4.494672 +150.0116 29.178257 +220.0285 19.420869 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0145 0.781693 +73.9803 1.209924 +74.9643 0.398847 +117.0454 0.330613 +150.0113 0.771036 +184.0512 0.642472 +220.0285 100 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +372.0974 100 +404.1234 15.371997 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0144 0.574247 +73.9803 0.862929 +74.9642 0.486696 +117.0455 0.296019 +144.0565 0.231006 +150.012 0.706324 +184.0521 0.400762 +220.0286 100 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +69.07 0.351353 +70.04 92.896359 +89.0386 5.013974 +90.0464 0.614678 +98.9996 2.517742 +103.0544 0.825848 +125.0153 100 +128.0622 0.442547 +129.07 0.335994 +130.0777 0.486887 +137.0154 0.322571 +138.9945 2.457066 +139.0058 4.11097 +139.0312 0.360561 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.04 7.381629 +75.0228 0.193775 +101.0379 0.208435 +109.0449 0.337282 +113.0152 1.122306 +121.0449 100 +123.0241 25.067776 +129.0447 2.529972 +138.9945 1.446204 +141.0102 8.330676 +190.0776 0.177763 +198.0843 0.280827 +231.0368 0.35305 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +77.0386 9.317445 +92.0496 9.001166 +94.0652 12.873197 +104.0495 100 +128.9851 9.859692 +130.0651 0.926602 +146.0115 6.24044 +159.0554 3.904092 +177.022 1.892659 +186.0662 16.248093 +193.029 13.861597 +195.0328 1.82829 +205.0163 12.683014 +222.0428 28.650648 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +57.0698 1.125577 +58.04 1.291808 +59.9903 0.194903 +62.0059 0.584693 +69.0082 0.287659 +69.0699 0.740567 +74.0059 1.152645 +76.0216 0.534031 +82.0652 0.739133 +84.0189 0.164382 +84.0808 3.24967 +87.0012 0.390648 +89.0168 1.662845 +89.0415 0.227353 +97.0649 0.864432 +99.0917 0.260376 +104.0276 0.306434 +114.996 1.420052 +127.0868 0.204067 +130.068 0.544562 +131.0275 1.274666 +131.0386 1.853733 +132.0228 0.195119 +139.0867 0.231497 +140.1053 0.289298 +145.0542 1.453541 +155.0635 0.340436 +159.0333 0.181142 +167.0933 0.253546 +171.0589 2.381502 +183.0461 0.261217 +184.0544 0.444266 +186.0823 3.557091 +187.1014 53.25809 +200.072 0.358517 +215.0964 100 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +134.06 0.316464 +172.0391 1.034225 +201.066 0.57256 +287.0801 0.281109 +289.0965 0.215973 +316.1073 2.691509 +317.0906 0.461898 +329.0798 1.753815 +344.1028 29.085613 +372.0977 100 +404.123 0.196305 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +89.0384 1.938832 +103.0421 0.899473 +107.0489 2.509489 +114.0337 1.83624 +120.0442 4.523454 +129.0331 2.107886 +129.0446 8.949584 +130.0293 0.961833 +130.0398 5.388491 +133.0286 1.002872 +133.0521 8.061285 +134.0599 17.376311 +141.0447 4.527898 +143.0361 3.564186 +143.0603 8.499887 +144.0443 1.378851 +145.0284 4.301457 +145.0522 6.371629 +154.0526 1.24678 +155.06 2.168723 +156.0442 25.242482 +157.0285 2.023662 +157.0519 1.04486 +162.0555 1.103211 +169.0396 8.301432 +170.0472 2.92486 +171.0309 2.155095 +171.0552 6.64329 +172.0392 33.46199 +173.0474 4.003782 +177.0547 3.827937 +182.0476 4.558061 +183.0552 59.122718 +184.0398 1.357095 +186.0556 1.30914 +199.05 15.590948 +200.0342 23.650305 +201.0418 19.450912 +201.0667 3.355195 +210.0421 14.57409 +210.066 2.105229 +211.0499 4.980378 +216.0653 6.080729 +242.0321 3.799873 +244.0876 1.192283 +245.0702 2.181947 +246.0778 2.220781 +247.0863 1.223922 +259.0874 1.323219 +272.0818 13.220677 +273.0881 10.697529 +275.0813 2.337591 +288.1121 1.330709 +300.0761 15.163767 +301.0842 30.191998 +328.0713 42.714641 +329.079 100 +344.1021 9.00088 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +77.0385 0.639524 +89.0386 2.362757 +91.0539 0.886327 +105.0335 0.966613 +106.0653 0.871795 +107.0492 1.916532 +114.0338 2.408185 +116.0497 1.199964 +117.0573 0.736654 +119.0365 1.174593 +120.0444 4.639915 +121.0647 1.123731 +127.0414 0.820783 +128.049 0.660271 +129.0337 1.662403 +129.0447 8.328499 +130.04 6.017715 +131.0491 1.052033 +131.0605 0.675314 +132.0441 1.191197 +133.0287 1.054465 +133.0522 7.579956 +134.0601 17.096679 +141.0448 5.363868 +142.0521 0.566384 +143.0366 3.269441 +143.0604 8.602174 +144.0443 1.096769 +145.0284 3.556867 +145.0522 6.818621 +155.0605 2.652435 +156.0444 26.920615 +157.0282 2.661112 +159.0552 0.839578 +160.0391 1.20765 +161.0709 1.181199 +169.0396 8.790909 +170.0477 2.807332 +171.0317 1.107218 +171.0552 7.120789 +172.0393 33.957095 +173.0471 3.812046 +177.0546 4.122981 +182.0473 3.534618 +182.0713 1.778538 +183.0553 56.262535 +184.0392 1.384856 +186.055 1.041044 +187.0503 1.993515 +197.0347 0.771753 +199.0502 11.84123 +200.0342 20.992134 +201.042 18.551612 +201.0661 2.791539 +210.0424 12.635111 +210.066 2.143758 +211.0501 4.640215 +216.0654 7.829971 +227.0454 0.916441 +233.0715 1.091605 +242.0322 4.617486 +244.0873 1.685552 +245.071 2.003723 +246.0788 2.360265 +247.0872 1.178466 +257.0719 0.713295 +259.0868 1.503963 +261.0784 1.433796 +262.0854 0.794151 +272.0817 15.861166 +273.0657 10.038522 +273.0894 8.867141 +274.0734 3.995196 +275.0812 2.803069 +284.0827 1.56158 +287.0814 2.48739 +288.0664 1.181199 +300.0766 15.834714 +301.0844 31.924878 +312.0768 1.193238 +315.1015 0.702606 +316.1083 1.142407 +317.09 0.713625 +328.0713 38.75554 +329.0792 100 +344.1026 9.748844 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +65.0385 0.999864 +68.997 1.208502 +77.0385 3.910268 +78.0461 1.290928 +79.0542 0.55821 +89.0386 11.114447 +91.0416 1.785176 +91.0541 1.272311 +102.0339 1.638482 +102.0461 1.137583 +103.0417 2.295968 +103.0541 0.879119 +104.0495 9.783434 +105.0336 3.072695 +105.0449 0.814754 +105.0571 1.067541 +107.0487 0.922211 +114.0338 5.47573 +115.0419 1.674366 +115.0538 0.52657 +116.0494 12.432925 +117.0336 1.262697 +117.0576 1.59336 +118.0416 1.389076 +119.0367 2.327511 +120.0443 3.168729 +127.0418 5.327617 +128.0495 7.018805 +129.0335 1.982558 +129.0447 14.675394 +130.0287 4.481112 +130.04 16.169993 +132.0444 2.591498 +133.028 2.422654 +133.0522 6.672406 +134.036 1.693609 +134.0599 5.882029 +140.0495 0.762758 +141.0446 2.60615 +142.0527 1.509876 +143.0366 2.405094 +143.0606 2.305054 +144.0444 15.415236 +145.028 0.817592 +145.0522 3.568919 +146.0237 2.257176 +146.0594 0.863828 +154.0289 1.233422 +155.036 0.829656 +155.0603 4.235323 +156.0444 52.207378 +157.0522 1.141618 +159.0312 0.740023 +159.0548 0.603875 +170.0474 3.020769 +171.0554 9.689807 +172.0393 100 +181.0397 2.873115 +182.0474 4.216693 +183.0553 6.066721 +184.0395 0.573474 +199.0499 6.138823 +200.0342 12.498863 +204.0809 0.660018 +205.0758 1.429482 +211.0498 1.523609 +218.0844 1.113777 +245.0709 4.183021 +272.0821 5.410572 +273.0655 1.822577 +274.0729 0.905361 +300.0773 5.04774 +328.0716 4.293247 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +116.0141 0.789318 +126.9051 100 +230.9182 0.734086 +369.823 11.691044 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +372.0976 100 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +126.905 70.64173 +369.823 100 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +372.098 100 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +65.0384 3.687273 +80.0492 3.893235 +93.0334 10.569328 +108.0443 31.774631 +111.0438 2.285527 +121.0395 7.044573 +136.0392 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +77.0383 0.243952 +222.043 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +53.0385 3.842369 +55.029 3.076572 +63.9948 4.198848 +65.0386 55.80648 +66.0212 2.235022 +73.9792 2.026386 +75.9949 3.657153 +77.0386 77.303215 +81.0335 0.911811 +87.9949 18.093796 +92.0495 100 +93.0573 13.312219 +94.0651 19.658153 +95.0491 9.141841 +100.9901 25.538081 +101.9741 2.537654 +104.0495 50.150464 +105.0447 26.038996 +114.0337 1.470613 +116.9976 4.059337 +119.0604 2.766743 +122.9995 1.228646 +125.0152 1.509373 +128.985 25.312527 +130.0651 11.328886 +131.0604 4.310521 +132.0444 3.287732 +132.0684 1.508427 +142.0525 1.541063 +146.0115 30.066328 +149.0154 2.078277 +150.0105 8.388038 +158.0607 0.868379 +159.0553 2.619719 +160.063 0.987437 +186.0658 1.239694 +193.029 5.018178 +222.0421 4.19525 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +57.0699 17.020101 +58.0399 36.451824 +59.9902 41.263551 +60.9978 3.957403 +62.0059 21.688107 +68.0493 9.600896 +69.0083 4.138991 +69.0699 4.388034 +70.0651 2.946882 +74.0059 100 +76.0214 3.137578 +82.065 5.14259 +84.0808 29.084643 +87.001 2.998465 +89.0167 8.770515 +95.06 3.028921 +123.0554 2.395072 +125.0824 3.002697 +130.0306 5.76936 +131.0386 31.038182 +145.0545 5.442651 +156.0589 24.335966 +171.0591 12.730813 +184.054 4.190385 +187.1012 14.832133 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +57.0698 15.187179 +58.0399 37.767367 +59.9902 38.355917 +60.998 4.083046 +62.0058 18.776776 +68.0494 7.185533 +69.0084 3.00868 +69.0699 4.080569 +70.0651 2.644212 +74.0059 100 +76.0215 1.636959 +82.0651 7.272398 +84.0807 31.346302 +87.0011 3.323064 +88.0089 1.451422 +89.0168 8.514111 +108.0681 2.170962 +109.0761 1.311415 +125.0707 1.821916 +125.082 2.455974 +130.0307 3.820397 +131.0385 24.519033 +140.0402 1.790937 +143.0635 1.587032 +145.054 1.592634 +156.0588 16.805635 +171.0585 9.491077 +172.0777 3.198502 +184.0539 6.279116 +187.1011 18.928076 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +57.0696 0.151283 +74.0058 0.11498 +84.0808 0.192666 +89.017 0.129499 +114.9961 0.24351 +131.0274 0.376089 +171.0589 0.201345 +186.0821 0.628622 +187.1012 5.076975 +200.073 0.107012 +215.0962 100 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +57.0699 13.283609 +58.04 40.21245 +59.9902 24.419718 +60.998 2.351481 +62.0059 17.219286 +68.0495 3.633243 +69.0084 1.95764 +69.0699 6.376655 +74.006 60.5874 +76.0217 3.58757 +82.0652 8.65052 +84.0808 40.502079 +87.0012 3.54608 +88.0089 1.476985 +89.0168 12.521492 +94.0652 1.318585 +95.0604 1.512354 +97.0649 3.327642 +104.0276 1.732171 +108.0683 3.979244 +109.0758 1.776586 +114.9962 4.130961 +125.0709 1.452694 +125.0823 2.097068 +130.0309 4.664032 +131.0387 45.81835 +140.0403 1.809833 +145.0544 9.712646 +153.0775 2.566191 +155.064 1.951715 +156.0591 14.805888 +157.0432 2.395972 +171.0588 21.534302 +172.0779 5.785288 +183.0463 1.767312 +184.0539 9.90693 +186.0823 1.241181 +187.1013 100 +215.0962 12.422948 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +57.0699 0.204007 +69.0083 0.524871 +69.0699 0.573721 +70.0653 0.173883 +74.0059 0.980391 +76.0216 1.133988 +79.0542 0.434663 +82.0651 0.80614 +83.024 0.932533 +84.0192 0.341236 +84.0808 4.768666 +86.9899 1.221827 +87.0011 1.778084 +88.009 0.698293 +89.0168 3.64885 +89.042 0.658509 +94.0652 0.169857 +97.0648 3.009471 +97.076 0.544068 +99.0916 0.344417 +103.0576 0.952206 +104.0165 0.633327 +104.0277 0.513694 +109.0759 0.330601 +110.06 0.456885 +112.0758 0.340189 +114.9961 11.682876 +123.0555 0.169977 +124.0869 0.379675 +125.0709 0.294465 +130.0685 3.117557 +131.0274 17.603519 +131.0385 1.082356 +132.0226 1.542008 +136.0869 0.420855 +139.0866 0.857947 +140.1056 1.436676 +142.0069 0.189113 +143.0638 0.447939 +145.0543 6.231299 +150.0662 0.443235 +155.0512 0.381608 +155.0635 0.247118 +157.043 1.533149 +159.0335 0.672809 +167.0928 2.256159 +169.1083 1.524407 +171.0587 6.800795 +172.0665 1.73701 +172.0782 0.144476 +183.0461 1.283756 +186.0822 34.5426 +187.1012 100 +198.0695 0.562191 +200.0725 0.497982 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +57.0698 15.43082 +58.0651 0.335424 +59.0239 0.575703 +65.0386 0.695151 +67.0542 3.374259 +68.0493 1.384879 +69.0083 3.512656 +69.0698 12.695931 +70.0287 1.379193 +70.0412 0.453839 +70.0652 0.707251 +74.0347 0.409449 +82.0652 1.59378 +83.0239 0.980432 +83.0602 0.471674 +83.073 1.251716 +84.0807 4.393792 +95.0606 0.369853 +96.0443 2.239497 +97.076 1.78232 +100.0505 1.423332 +101.0345 4.725002 +101.0456 0.697903 +110.0599 8.823156 +111.0678 14.373642 +112.014 3.881928 +114.0422 1.12504 +125.0708 2.855548 +127.0863 0.775175 +140.0817 0.567937 +141.0658 8.969257 +141.0894 1.331697 +142.0742 0.572664 +143.0811 0.828614 +156.0891 8.004093 +157.1082 76.602757 +169.0718 6.278776 +185.1031 100 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +53.0384 3.3281 +57.0698 100 +59.0239 3.071143 +65.0384 6.798035 +67.0541 13.777892 +68.0494 16.097378 +69.0083 30.303116 +69.0699 12.281919 +70.0286 3.835298 +78.0338 5.727876 +82.065 15.274335 +83.0239 3.839671 +83.0604 5.959527 +83.0729 10.004764 +84.0443 3.891688 +84.0806 10.900911 +86.0345 3.22235 +96.0443 62.993822 +101.0345 3.403391 +101.0456 8.436155 +110.0598 11.960137 +111.0677 35.240438 +114.0421 6.908003 +126.0657 3.997907 +141.0657 36.35043 +157.1079 14.572975 +185.1042 11.295172 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +57.0698 1.987866 +67.0542 1.251695 +68.0493 0.357039 +69.0698 8.314337 +70.0285 0.221526 +70.0651 0.76674 +82.065 0.32898 +83.0239 0.789474 +84.0807 2.078443 +85.0885 0.528402 +95.0603 0.458157 +96.0442 0.500615 +97.076 0.92491 +99.0915 0.662741 +100.0505 0.639008 +101.0345 36.361797 +110.0599 3.40949 +111.0678 1.514831 +112.014 1.985616 +125.0708 9.610598 +127.0864 0.849297 +140.0817 0.355909 +141.0657 30.408372 +142.0735 0.612524 +143.0813 0.770695 +156.0892 14.21886 +157.1083 100 +168.0766 0.371731 +169.0718 14.463794 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +95.0292 1.123459 +101.0387 1.744399 +109.0449 0.676385 +121.0449 76.621822 +123.0242 100 +129.0448 2.834373 +138.9944 1.495144 +141.0102 29.484225 +233.0538 0.461721 +261.0477 8.120904 +274.0428 2.831484 +276.0924 1.086081 +312.0694 4.118186 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +65.0386 31.016128 +80.0495 17.329075 +81.0334 15.252701 +93.0335 38.285804 +108.0443 80.606307 +111.0441 14.235985 +121.0396 35.525959 +136.0392 100 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +116.014 1.129322 +126.9051 100 +230.9195 1.309713 +369.8229 14.695626 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +57.0699 2.208076 +67.0543 0.399856 +68.0495 0.128977 +69.0084 0.260029 +69.0699 2.41861 +70.0289 0.139155 +82.0651 0.322459 +83.024 0.114701 +84.0808 0.614784 +96.0445 0.133141 +97.076 0.236943 +100.0505 0.104525 +101.0346 2.112313 +110.06 1.078031 +111.0679 1.23234 +112.0142 0.943964 +125.0709 1.049585 +127.0868 0.147378 +140.0818 0.154098 +141.0658 2.39837 +141.0898 0.154115 +143.0814 0.133714 +156.0893 2.187249 +157.1085 26.133653 +168.0774 0.102654 +169.072 1.718817 +185.1032 100 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +136.0392 16.885164 +168.0655 100 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +316.1074 100 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04962400001318201 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0887 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +183.0889 100 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.04 15.51274 +71.0293 1.275701 +75.0229 8.17104 +77.0386 8.90714 +79.018 0.356728 +91.0543 2.208461 +95.0292 3.302471 +95.0494 0.570722 +101.0386 11.995216 +105.0336 0.539904 +105.0451 1.382598 +109.0444 0.672144 +113.0153 1.586837 +113.0398 2.122788 +119.0493 4.730674 +121.0449 83.940912 +123.0241 14.305151 +123.0353 28.640637 +129.0448 100 +130.0417 0.63759 +138.9946 0.680477 +139.0058 1.64614 +183.0603 0.751693 +196.0676 1.306833 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.04 8.03721 +75.0228 0.308119 +77.0387 0.983122 +95.0294 0.521754 +101.0384 0.947262 +113.0153 1.777548 +121.0449 100 +123.0241 23.349367 +123.0355 2.289979 +129.0447 10.605517 +138.9947 1.721614 +141.0101 5.023213 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +65.0386 0.744466 +68.9972 1.215402 +77.0387 0.965419 +79.0543 0.708267 +89.0385 5.640264 +91.0417 0.986259 +91.0542 1.126179 +103.0417 1.735632 +103.0543 1.205746 +104.0495 4.571984 +105.0337 1.694877 +105.0574 1.519236 +107.049 2.025351 +114.0338 4.57705 +115.0412 1.059963 +116.0495 5.344077 +117.0334 1.355736 +117.0571 1.721357 +118.0414 1.682226 +119.0366 2.061199 +120.0444 5.76543 +127.0417 2.603512 +128.0494 3.658537 +129.0339 3.084199 +129.0447 15.55266 +130.0288 2.616322 +130.0399 14.751315 +131.0606 1.548839 +132.0443 2.242735 +133.0285 2.4685 +133.0522 15.39104 +134.0364 1.600938 +134.0601 14.918479 +140.0493 1.047695 +141.0447 4.876965 +143.0366 2.566421 +143.0604 7.901066 +144.0445 7.30353 +145.0284 2.382018 +145.0522 9.582592 +146.0237 3.990954 +154.0286 0.856695 +154.0522 0.842706 +155.0362 1.364626 +155.0604 5.318776 +156.0445 72.687241 +157.0283 1.986603 +157.0516 0.978102 +159.0321 0.868262 +159.0553 1.234776 +162.0312 2.615016 +169.0396 3.9914 +170.0476 4.789719 +171.0553 12.207868 +172.0394 100 +173.0472 1.863253 +177.055 0.75393 +181.0394 1.389067 +182.0474 5.826834 +182.0712 1.188252 +183.0553 30.433507 +184.0393 1.793308 +186.0543 1.37272 +187.0499 0.782449 +197.0351 1.09715 +199.0502 19.237804 +200.0342 34.623172 +201.042 5.691248 +210.0423 6.683115 +211.0503 3.976201 +217.0764 0.74966 +218.0835 1.862456 +219.0668 0.681469 +227.0453 1.236688 +233.0713 1.073538 +242.0326 1.902542 +244.087 3.009698 +245.0711 5.3841 +246.0785 2.331065 +247.0875 0.775598 +257.0703 1.5475 +261.0787 0.590812 +272.0817 14.019403 +273.0659 6.691082 +273.0898 2.452312 +274.0734 3.843896 +275.0813 2.613932 +300.0765 17.022282 +301.0845 6.424434 +317.0891 0.86788 +328.0713 28.108145 +329.0793 6.332025 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.04 8.151085 +101.038 0.295817 +109.0453 0.223906 +113.0152 0.996195 +121.0449 100 +123.0242 28.245207 +129.0448 2.227987 +138.9947 1.354865 +141.0103 14.781869 +231.0382 0.373475 +233.0524 0.341522 +330.0805 22.559959 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.0398 0.412098 +121.0446 5.832534 +123.024 3.014136 +129.0449 0.180928 +141.0101 1.296992 +261.0488 0.209162 +330.0805 100 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.04 7.546008 +71.0289 0.161906 +75.0229 0.469336 +77.0386 0.925094 +95.0292 0.184301 +101.0383 0.928838 +109.0446 0.366304 +113.0152 1.949906 +121.0449 100 +123.0241 22.896767 +123.0353 2.696417 +129.0447 10.367002 +138.9946 1.768815 +141.0102 5.031142 +196.0686 0.337407 +197.0753 0.245325 +198.084 0.220872 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.04 15.746079 +71.0292 0.774255 +75.0229 7.369842 +77.0386 7.975728 +79.0178 0.464258 +91.0542 2.578447 +95.0292 2.691218 +95.049 0.318248 +101.0386 12.073384 +105.0335 0.449857 +105.0447 1.217665 +109.0448 0.768985 +113.0152 1.471291 +113.0397 2.120269 +119.0491 5.243949 +121.0448 81.175641 +123.0241 13.574035 +123.0353 27.464107 +129.0447 100 +130.0418 0.419723 +138.9944 0.609339 +139.0057 1.658269 +141.0102 0.589127 +183.0606 0.602406 +196.0683 1.588961 +197.0764 0.295601 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +70.0287 41.676834 +70.0652 10.694081 +201.9833 3.988071 +222.9478 6.705389 +265.9533 37.91963 +308.0003 100 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +95.0291 1.04844 +101.0386 1.877172 +109.0449 0.365309 +113.0152 1.505883 +119.0493 0.238187 +121.0449 75.213449 +123.0241 100 +129.0447 2.203899 +138.9946 1.192874 +141.0102 28.061579 +190.0775 2.793344 +231.0372 0.227185 +233.0526 0.427324 +261.0475 7.704254 +274.0427 2.860421 +276.0932 0.98218 +312.0695 3.959865 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +56.0495 10.054126 +70.0288 100 +70.0652 82.406751 +166.9212 10.250735 +194.9163 34.631403 +206.9278 22.173528 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +265.9539 13.440685 +308.0003 100 +376.0397 8.987461 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.04 9.863292 +71.0293 0.316484 +75.0229 1.336947 +77.0386 3.563526 +91.0543 1.210295 +95.0292 0.984857 +101.0387 3.450297 +105.0448 0.673092 +109.0448 0.62674 +113.0152 2.541601 +113.0397 0.494761 +119.0491 1.482533 +121.0449 100 +123.0241 19.273584 +123.0353 10.300521 +129.0448 41.78067 +130.0418 0.232156 +138.9945 1.557637 +139.0058 0.832538 +141.0101 1.699716 +183.0606 0.263855 +196.0684 0.698177 +197.0766 0.340834 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +108.0443 3.434003 +136.0393 100 +168.0655 40.070339 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +169.0477 0.148071 +187.0579 0.173762 +247.0761 0.179863 +316.1072 100 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.04 10.180081 +71.0292 0.346671 +75.0231 0.999407 +77.0385 3.095603 +91.0543 1.15181 +95.029 0.688613 +101.0386 3.461197 +105.0448 0.495714 +109.0444 0.686757 +113.0153 1.895821 +113.04 0.918768 +119.0492 0.952561 +121.0449 100 +123.0241 19.04069 +123.0353 10.825379 +129.0448 41.23932 +138.9944 1.283679 +139.0057 0.835692 +141.0104 1.862734 +183.0603 0.376845 +196.0687 0.555886 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.0399 0.421484 +121.0447 5.900016 +123.024 3.47085 +138.9951 0.14976 +141.0102 1.107694 +330.0806 100 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +56.0494 9.262457 +70.0287 100 +70.0651 74.585128 +85.0883 3.038294 +98.0599 2.23821 +158.9763 8.658481 +161.9635 10.327439 +166.9215 8.173669 +173.9877 3.704615 +174.9709 5.913757 +179.9294 4.506277 +194.9164 34.932099 +196.9321 23.31082 +206.9278 10.66415 +222.9478 10.758061 + +# SampleName = Cyproconazole +# InChI = InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +# InChIKey = UFNOUKDBUJZYDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001000100111100100110011001100010101110111010001010011100101001101011011110111111000000000000000000000000000 +69.0698 0.444014 +70.04 100 +125.0152 23.191641 +138.9944 1.837941 +165.047 0.641247 +292.1212 94.062759 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +56.0494 2.925331 +70.0287 34.696783 +70.0651 13.276223 +174.9712 2.210635 +194.9165 2.303749 +201.9821 6.215352 +222.9478 8.33234 +244.0289 6.641268 +265.9535 32.898797 +280.0054 13.936008 +308.0003 100 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +157.1084 0.13423 +185.1032 100 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04962400001318201 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0887 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +183.089 100 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +56.0494 10.959481 +70.0287 75.021277 +70.0651 37.969603 +132.9606 44.220762 +142.9448 9.478486 +158.9761 14.805827 +161.9633 38.533553 +166.9216 100 +179.9294 15.962588 +194.9164 13.495343 +206.9275 11.566721 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +56.0497 8.563393 +70.0287 100 +70.0651 49.244995 +132.9602 10.775152 +158.9762 13.567442 +161.9632 25.534022 +166.9215 32.454864 +194.9165 24.026422 +206.9275 25.451123 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04962400001318201 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0887 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +183.0888 100 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +108.0442 3.117286 +136.0392 100 +168.0653 37.868813 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +136.0392 18.685719 +168.0655 100 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.04 7.107214 +75.0226 0.154607 +77.0384 0.216415 +109.0449 0.23059 +113.0152 0.780488 +121.0448 100 +123.0241 27.466585 +129.0447 2.076912 +138.9946 1.611198 +141.0102 14.068029 +190.0772 0.527215 +231.0373 0.158473 +261.0476 0.670868 +274.0417 0.188158 +330.0807 23.30852 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +77.0383 0.137823 +222.043 100 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +57.0698 0.170695 +69.0699 0.237581 +101.0346 0.40219 +125.0709 0.165584 +141.0658 0.375301 +156.0893 0.228415 +157.1084 3.615991 +169.072 0.202485 +185.1033 100 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +65.0386 2.574032 +80.0495 6.841987 +81.0332 3.2403 +93.0333 8.644246 +108.0443 30.678603 +111.044 2.323689 +121.0394 8.310312 +136.0392 100 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04962400001318201 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0887 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +183.0891 100 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +126.9049 100 +214.9236 1.742345 +242.9184 4.73816 +369.8225 43.541095 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +65.0386 100 +80.0495 43.63374 +81.0334 22.084695 +93.0335 69.334453 +108.0444 89.705439 +111.0438 22.898783 +121.0396 73.444278 +136.0393 58.185499 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +56.0493 8.157439 +70.0287 90.700688 +70.0651 100 +174.9703 8.157228 +194.9161 17.685252 +201.9829 9.312865 +222.9479 28.44727 +265.9526 12.676856 +307.9996 17.857423 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +172.0398 0.244727 +344.1018 0.241208 +372.0976 100 +404.1234 14.920411 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +65.0386 0.377486 +68.997 1.075523 +77.0385 3.265956 +78.0464 1.088043 +89.0386 9.386101 +91.0416 1.676326 +91.0542 1.089414 +102.0338 1.492878 +102.0465 0.504762 +103.0416 1.889181 +103.0541 0.589579 +104.0495 8.794847 +105.0335 2.103407 +105.0447 1.443639 +105.0573 1.152265 +106.0653 0.585617 +107.0491 0.835243 +114.0338 5.610558 +115.0417 1.79766 +115.0542 0.671577 +116.0495 9.210322 +117.0335 1.261028 +117.0573 1.520151 +118.0413 1.311715 +119.0365 2.695449 +120.0444 3.415072 +121.0647 0.430864 +127.0416 4.340007 +128.0494 6.706829 +129.0336 1.745907 +129.0447 13.331583 +130.0287 4.146706 +130.0399 16.298293 +131.049 0.57226 +131.0604 0.580741 +132.0445 2.315271 +133.0284 2.082101 +133.0522 5.749008 +134.0362 1.589833 +134.06 5.721226 +140.0494 0.558674 +141.0446 2.268038 +142.0525 0.879226 +143.0364 1.992713 +143.0603 2.750097 +144.0444 12.936067 +145.0283 0.910765 +145.0522 3.572592 +146.0236 2.23401 +146.06 0.8486 +154.0289 0.705072 +154.0524 1.154703 +155.0366 0.831865 +155.0603 3.941418 +156.0444 47.364875 +157.0521 0.828793 +159.0314 0.675792 +159.0553 0.414384 +162.0314 0.616928 +169.0396 1.351178 +170.0474 3.118162 +171.0553 9.693093 +172.0394 100 +181.0396 1.607406 +182.0475 3.303159 +183.0552 5.358063 +197.0344 0.55649 +199.0501 5.209786 +200.0342 11.702541 +204.081 0.403032 +205.0764 0.654232 +210.0422 0.899262 +211.05 0.59481 +217.0762 0.556338 +218.0837 1.138577 +219.0679 0.543361 +229.0757 0.895249 +233.0709 1.062725 +242.0322 0.578608 +244.0868 1.991952 +245.0708 3.444097 +246.0785 0.741741 +247.0864 0.363722 +272.0816 5.273779 +273.0654 1.813201 +274.0735 0.403413 +275.0807 0.596968 +300.0767 3.773664 +301.0848 0.532391 +328.0711 3.510478 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +265.9533 1.024804 +308.0004 100 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +65.0385 24.815452 +80.0494 15.200459 +81.0334 5.437096 +93.0334 36.003987 +108.0443 77.943674 +111.044 18.040515 +121.0395 37.006454 +136.0392 100 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +57.0698 3.674306 +58.0399 8.859399 +59.9903 2.996509 +62.0059 3.437485 +69.0083 1.001931 +69.0699 1.697066 +74.0059 8.406066 +76.0215 2.472493 +79.0544 0.384501 +82.0651 2.607934 +84.0808 12.996098 +87.0011 1.510428 +88.0091 0.575802 +89.0168 4.600608 +97.0648 1.966301 +99.0915 0.981401 +104.0276 1.028082 +108.068 0.391699 +110.06 0.825386 +114.9961 2.56701 +130.0689 0.451983 +131.0275 0.949762 +131.0386 15.264122 +139.0864 0.734128 +140.1058 0.585576 +143.0635 0.776845 +145.0541 4.442228 +153.0773 0.769944 +155.0635 0.843929 +156.0591 1.463246 +157.0432 0.952477 +171.0587 7.967669 +172.0777 2.087898 +183.0465 1.122647 +184.0539 3.062452 +186.0822 4.398468 +187.1012 100 +215.0954 35.470419 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +53.0386 2.658545 +55.0291 4.978389 +63.9949 2.766387 +65.0386 25.718141 +66.0214 1.039157 +67.0293 0.992601 +75.9948 2.172131 +77.0387 46.049463 +83.024 2.301011 +87.9949 10.180507 +92.0496 100 +93.0574 7.826537 +94.0653 24.237296 +95.0492 6.060163 +100.9902 12.270384 +101.9743 3.453287 +104.0496 83.788085 +105.0448 14.048932 +116.9976 1.879283 +119.0012 1.070421 +119.0603 3.530803 +125.0151 0.600636 +128.9851 30.307685 +130.0652 6.214467 +131.0605 4.398909 +132.0445 3.885241 +132.0684 0.853049 +140.0268 1.409122 +142.0528 1.419278 +146.0117 29.253892 +149.0156 2.846342 +150.0108 7.223228 +158.0606 1.688765 +158.0713 0.937906 +159.0554 3.309678 +160.0631 1.544968 +177.0219 0.962791 +186.0663 3.436588 +193.0291 12.491017 +195.032 1.358227 +205.0164 2.380919 +222.0432 74.283595 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +53.0385 0.997239 +61.0104 1.666348 +64.9853 2.262164 +65.0386 3.100345 +77.0386 27.769734 +79.001 4.131875 +79.0543 6.595765 +80.997 0.854222 +83.0292 1.054284 +91.0543 25.834909 +95.0493 2.698126 +99.007 0.939493 +103.0542 5.944745 +105.0447 8.065074 +105.0699 7.595293 +109.0448 31.331162 +115.0543 7.420113 +123.006 6.738011 +125.0217 3.743894 +128.062 1.591257 +139.0543 5.372457 +141.0167 4.343194 +141.0698 1.416926 +149.0217 2.482694 +151.038 1.79899 +151.0543 5.865589 +152.0621 25.268058 +153.0698 4.703354 +155.0603 2.427447 +157.0278 3.314638 +159.0609 3.29236 +164.0621 9.655093 +165.07 100 +167.0324 5.98345 +168.0569 3.160006 +169.048 3.111054 +169.0647 1.256689 +170.0526 7.907748 +171.044 0.681091 +175.0201 0.722689 +178.0779 4.957401 +179.0601 2.402755 +179.0851 1.112981 +183.0605 26.499958 +184.0683 3.627958 +185.0229 1.063566 +185.076 5.298076 +217.0278 1.466142 +217.0474 2.499694 +219.0434 7.904597 +235.0386 5.999961 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +77.0383 0.136174 +104.0496 0.228115 +222.0431 100 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +56.0494 8.657961 +70.0287 100 +70.0651 50.96358 +132.9606 12.876619 +158.9763 8.790735 +161.9633 25.146421 +166.9216 37.205264 +194.9165 23.590464 +196.9323 10.375571 +206.928 9.213182 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +53.0385 2.042713 +57.0698 74.745518 +59.0239 2.387821 +65.0385 4.89057 +67.0415 1.81147 +67.0542 15.096132 +68.0495 7.138878 +69.0083 20.680186 +69.0699 29.522795 +70.0286 3.631109 +70.0412 3.158985 +70.0651 3.083429 +74.0348 2.518922 +82.0651 12.660363 +83.024 4.25696 +83.0604 2.000565 +83.0729 10.481975 +84.0444 2.375324 +84.0807 13.343064 +86.0349 1.681269 +95.0605 3.481222 +96.0443 31.448539 +97.0757 3.468561 +100.0504 4.221918 +101.0346 8.489415 +101.0457 6.120789 +110.0599 26.804568 +111.0678 60.914728 +112.0141 8.406671 +114.0424 7.885537 +124.0504 2.298461 +125.0707 4.993735 +126.0662 4.35359 +141.0657 40.541179 +141.0895 2.099238 +154.0611 3.379609 +156.0891 12.991258 +157.1083 100 +169.0718 8.315921 +185.103 56.033307 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +55.029 1.26746 +63.995 0.47893 +65.0386 3.035099 +67.0291 0.352698 +75.995 0.504031 +77.0386 8.244964 +83.0239 0.585817 +87.9948 0.952928 +92.0495 23.851734 +93.0574 1.130181 +94.0652 8.363978 +95.0492 0.947941 +100.9902 1.646593 +101.9742 0.47481 +104.0495 33.369033 +105.0448 1.957548 +116.9977 0.359802 +119.0602 0.776819 +128.985 9.823294 +130.0649 0.907975 +131.0605 0.672486 +132.0444 0.758646 +140.0261 0.255384 +142.0526 0.230551 +146.0116 6.998414 +149.0152 0.721735 +150.0108 0.661932 +159.0556 1.277725 +159.0791 0.229225 +160.0627 0.272196 +177.0211 0.535975 +178.0057 0.470979 +186.0662 2.932551 +193.0289 4.666863 +195.0324 0.927101 +205.0165 1.67448 +222.0428 100 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +65.0034 0.29744 +116.0143 0.554579 +126.905 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0386 0.22052 +77.0384 0.923883 +92.0495 2.242095 +94.0652 1.349204 +100.9903 0.104569 +104.0496 5.918557 +105.0446 0.169359 +128.985 1.091702 +146.0117 0.676187 +159.0554 0.116984 +159.0784 0.114943 +186.0663 0.985048 +193.0292 0.555902 +195.0322 0.177429 +205.0161 0.308058 +222.0431 100 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +136.0394 85.217961 +168.0655 100 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +57.0698 14.170116 +58.0399 34.015342 +59.9902 22.246372 +60.9981 2.68875 +62.0058 17.256556 +68.0495 3.012089 +69.0081 1.510851 +69.0697 5.17582 +74.0059 60.737346 +76.0217 6.148476 +82.065 9.017051 +84.0808 39.633842 +87.0011 4.640945 +89.0168 11.161889 +110.0603 2.140549 +114.9959 4.932295 +130.0307 3.132583 +131.0386 49.158575 +143.064 2.129725 +145.0542 9.449541 +153.0776 2.368454 +156.0588 12.007815 +157.0423 3.544082 +171.0587 24.026545 +172.0773 4.753208 +184.0537 11.314002 +186.0821 2.130671 +187.1011 100 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +126.9046 0.912535 +369.8233 100 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +215.0963 100 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +53.0385 5.040413 +57.0698 100 +59.0241 5.403922 +65.0387 3.039219 +67.0417 3.118744 +67.0542 15.190476 +68.0494 22.465928 +69.0083 33.783976 +69.0697 10.681492 +70.0289 7.281188 +70.0415 4.229434 +70.0652 5.44265 +78.0336 4.495917 +82.065 17.179786 +83.0602 4.515193 +83.0728 16.906858 +84.0805 7.07259 +96.0443 71.990965 +97.076 5.12857 +101.0459 10.282092 +110.0597 17.608926 +111.0678 37.019731 +112.0137 3.843693 +114.0423 6.957056 +124.0502 3.803192 +126.0659 7.448811 +141.0658 47.862933 +169.0728 3.234572 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +265.9532 0.792597 +308.0006 100 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +136.0393 95.078717 +168.0655 100 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +57.0698 3.724023 +58.0399 7.549393 +59.9902 3.062149 +60.9981 0.607181 +62.0059 4.004611 +69.0083 1.224833 +69.0699 2.226228 +70.065 0.379466 +74.0059 7.924723 +76.0215 2.426321 +82.0652 3.026147 +84.0808 11.796983 +87.0011 1.533611 +88.0089 0.399517 +89.0168 5.597613 +97.0648 2.001103 +99.0917 0.960723 +104.0277 1.224459 +108.0681 0.447812 +110.0601 1.024425 +114.9961 3.374616 +127.0866 0.85127 +130.0686 0.447226 +131.0278 1.185793 +131.0386 16.307395 +139.0863 0.487456 +140.1059 0.611024 +145.0543 4.505267 +153.0772 0.418286 +155.0635 0.740667 +156.059 1.416677 +157.0429 0.653057 +159.0339 0.414784 +171.0587 8.81489 +172.0777 2.144078 +183.0461 0.748985 +184.0539 3.124515 +186.0821 3.501855 +187.1012 100 +215.0963 46.997871 + +# SampleName = Epoxiconazole +# InChI = InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 +# InChIKey = ZMYFCFLJBGAQRS-IAGOWNOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00606399999014684 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0804 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000100000100000000000000000001000000000100001000010011000000001010110010001000000111100100100010001100000001110110000001010011000101100101011011110011111000000000000000000000000000 +70.04 6.698476 +77.0384 0.283857 +101.0384 0.269301 +113.0154 0.724613 +121.0449 100 +123.0241 23.25597 +129.0447 2.734511 +138.9945 1.586407 +141.0102 7.923262 +231.0362 0.318646 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +77.0386 0.188259 +79.0008 0.469006 +91.0541 1.607952 +105.0698 3.132985 +109.0441 0.215854 +141.0695 0.315177 +149.0414 0.587177 +151.0372 1.360281 +153.07 0.419009 +165.0697 5.789084 +166.0776 1.804216 +169.0479 41.327498 +171.0436 0.528057 +181.1016 0.205362 +183.0639 0.527032 +185.0759 0.810459 +201.0738 0.485114 +219.0436 0.871011 +220.0699 1.275589 +227.0686 0.353377 +245.0786 0.321849 +247.0746 25.962494 +265.0852 1.785963 +316.1074 100 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +56.0494 10.619034 +70.0287 94.801094 +70.0653 41.378517 +132.9605 42.854867 +142.9444 23.331717 +158.9757 11.652585 +161.9634 33.861554 +166.9215 100 +206.927 26.240173 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +65.0386 100 +80.0494 37.752079 +81.0335 33.689022 +93.0335 87.326771 +108.0444 98.332499 +111.044 31.268166 +121.0396 80.064204 +136.0393 75.658202 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +93.0336 2.155363 +108.0443 10.207989 +136.0392 100 +168.0655 4.230449 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +57.0698 15.00631 +58.0651 0.229366 +65.0386 0.453157 +67.0542 3.138902 +68.0495 1.277788 +69.0083 3.19599 +69.0699 12.527074 +70.0287 0.907727 +70.0651 0.578339 +74.0349 0.603623 +82.0651 2.363413 +83.024 1.087338 +83.0601 0.297471 +83.0729 1.151059 +84.0445 0.302546 +84.0807 4.232961 +85.0885 0.303737 +95.0606 0.399997 +96.0443 2.804173 +97.076 1.392221 +99.0916 0.521229 +100.0506 0.992803 +101.0345 4.946955 +101.0458 0.977246 +110.06 8.565621 +111.0678 14.570592 +112.0141 4.012765 +114.0423 1.379846 +124.0505 0.311738 +125.0708 2.903415 +126.0661 0.490848 +127.0868 0.482769 +140.0818 0.548404 +141.0657 10.125791 +141.0895 1.148744 +142.0739 0.429965 +143.0814 0.649193 +154.0608 0.521485 +156.0892 7.039616 +157.1083 78.562137 +169.0719 5.547785 +185.1032 100 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +186.0829 0.103391 +187.1006 0.107758 +200.0727 0.110492 +215.0962 100 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +57.0698 86.944917 +59.0241 3.959234 +65.0385 4.647341 +67.0542 18.877028 +68.0495 11.634416 +69.0084 19.369707 +69.0699 32.653493 +70.0287 5.638806 +70.0413 4.158178 +70.0653 2.214927 +78.0339 1.847796 +82.0651 10.764798 +83.0238 3.911894 +83.0605 3.474772 +83.073 9.40213 +84.0446 2.617775 +84.0808 14.167358 +96.0444 32.52354 +97.0763 6.79557 +100.0507 2.903885 +101.0348 9.641604 +101.0456 7.180579 +110.06 31.386319 +111.0678 57.779336 +112.0141 7.529758 +114.0423 9.787102 +124.0505 2.492042 +125.0715 5.059295 +126.0659 4.58912 +141.0658 45.518958 +143.0818 2.345397 +156.0889 11.957613 +157.1082 100 +169.0716 7.772637 +185.1033 65.010734 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +56.0494 7.199411 +70.0287 93.567483 +70.0651 100 +85.0886 4.339871 +98.0601 4.294667 +173.9872 3.438642 +174.9711 9.065154 +194.9165 21.897955 +196.9321 6.801715 +201.9819 12.244266 +222.9478 36.243221 +244.0285 4.049878 +265.9532 7.83433 +308.0005 13.90777 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04962400001318201 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0887 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +183.089 100 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +70.0287 2.00723 +85.0886 0.291482 +201.982 0.427912 +244.0291 0.593668 +265.9534 13.089639 +280.0052 1.903038 +308.0005 100 +376.0376 6.727219 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +91.0541 0.415768 +105.0701 0.31113 +109.0441 0.515438 +125.0216 0.16689 +141.0695 0.141457 +151.0375 0.889427 +152.0626 0.267263 +165.0699 7.523172 +166.0486 0.197694 +166.0777 1.596009 +169.048 37.676582 +171.0439 0.529296 +179.0853 0.219494 +181.1016 0.200129 +185.076 0.256789 +199.0376 0.325952 +219.0432 0.548493 +220.0698 2.19789 +227.0689 0.450752 +247.075 100 +265.0852 0.780687 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0145 5.613611 +65.9985 4.396869 +73.9804 11.928217 +74.9643 23.155064 +117.046 12.317072 +144.0573 3.062747 +150.0119 16.189929 +184.0516 4.860364 +220.0284 100 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +57.0698 1.138745 +58.0399 1.308098 +59.9903 0.187164 +62.0059 0.556186 +69.0083 0.380373 +69.0699 0.94986 +74.0058 1.157666 +76.0216 0.452141 +79.0539 0.175424 +82.0652 0.953439 +84.0192 0.185307 +84.0808 3.543892 +86.99 0.144314 +87.0011 0.385833 +89.0168 1.909074 +89.0419 0.163328 +97.0648 1.032216 +99.0917 0.349416 +103.0579 0.136333 +104.0276 0.358163 +110.0602 0.228039 +114.9961 1.938622 +130.0685 0.370108 +131.0274 1.03211 +131.0386 1.885889 +139.0864 0.228571 +140.1054 0.208877 +145.0542 1.514934 +155.0514 0.160189 +155.0636 0.265712 +157.043 0.422963 +159.0333 0.154884 +167.0926 0.30633 +171.0588 2.562282 +172.0669 0.23746 +183.0462 0.25364 +184.0539 0.437672 +186.0822 3.720854 +187.1013 55.41819 +200.072 0.312027 +215.0962 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +53.0385 3.30661 +55.029 5.719171 +63.9949 4.262855 +65.0386 57.956252 +66.0212 4.341846 +67.0291 1.287538 +73.9793 1.317445 +75.9949 3.945716 +77.0386 79.858983 +81.0334 0.849792 +83.0241 1.273351 +87.9949 18.494006 +92.0495 100 +93.0574 16.116799 +94.0652 24.812526 +95.0491 11.843833 +100.9901 25.377206 +101.9741 3.084541 +104.0495 56.112839 +105.0447 21.937954 +114.0337 1.497279 +116.9977 3.414661 +117.0576 1.116217 +119.0603 2.900598 +122.9994 1.850457 +128.9851 25.834358 +130.0652 10.417359 +131.0606 4.792508 +132.0443 5.15485 +132.0685 1.791295 +140.0264 1.013221 +142.0531 2.026149 +146.0117 34.887829 +149.0152 3.081932 +150.0105 6.848695 +158.06 1.655784 +159.0552 1.00497 +159.0795 0.900181 +186.0658 1.873026 +193.0293 5.656846 + +# SampleName = Metribuzin +# InChI = InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +# InChIKey = FOXFZRUHNHCZPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008067999971217432 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0961 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000000101001000011011111001000100011110110000000100010100001011110100100100100010001110000111100101010110111000000000000000000000000000 +69.0084 0.549081 +69.0696 0.899806 +74.006 1.335653 +76.0216 0.953578 +79.054 0.521207 +82.0653 0.824718 +83.0239 0.967008 +84.0195 0.495062 +84.0808 4.951101 +86.9899 1.297788 +87.0011 1.683402 +88.0091 0.474157 +89.0168 4.19391 +89.0419 1.003109 +94.0653 0.299831 +95.0606 0.319531 +97.0648 3.314418 +97.0758 0.486072 +99.0918 0.486488 +103.0576 0.956764 +104.0163 0.788268 +104.0278 0.407607 +109.0758 0.499947 +112.0756 0.43079 +114.996 11.246691 +124.0869 0.62742 +125.0712 0.510238 +130.0684 3.139247 +131.0274 19.148642 +131.0388 1.113278 +132.0226 1.388172 +136.0875 0.452703 +139.0868 0.782799 +140.1056 1.583465 +142.007 0.26696 +145.0543 6.182221 +150.0661 0.484169 +155.0505 0.333707 +155.0639 0.355772 +157.0432 1.533116 +159.0329 0.688159 +167.0925 2.505004 +169.1086 1.447235 +171.0586 7.224598 +172.0666 2.158955 +183.0461 0.920634 +186.0822 35.589513 +187.1012 100 +198.0693 0.56172 +200.0731 0.370302 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +107.0729 7.265298 +117.0572 3.286797 +122.0964 43.471045 +132.0806 24.324321 +163.1229 100 +253.1698 2.211641 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +144.0818 100 +146.0974 24.511124 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +129.0584 45.994479 +144.0819 100 +146.0974 1.435121 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.049 5.812118 +90.0104 6.602271 +91.0541 4.417182 +132.081 8.497137 +133.0885 100 +148.112 68.043015 +149.0958 3.449446 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +134.0974 1.174647 +144.0818 2.0372 +146.0976 100 +147.1013 0.254339 +192.1389 0.851922 +264.124 2.863534 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +144.0819 4.426837 +146.0975 100 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 12.060152 +79.9573 100 +119.976 2.312679 +120.96 33.482676 +149.0968 3.188516 +158.0969 2.033996 +160.113 13.778496 +164.003 0.975066 +176.1079 10.697082 +282.0807 1.021294 +314.1064 45.412787 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +79.0543 7.959278 +105.0698 45.707183 +107.0728 100 +117.0572 42.329345 +122.0964 55.351641 +132.0807 28.652484 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +163.1229 100 +253.1697 15.910632 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +143.0738 86.544207 +144.0818 18.212554 +158.0973 100 +175.0636 7.49834 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +119.976 1.584454 +120.96 100 +135.0814 0.793233 +144.0816 3.619676 +146.0973 6.36942 +162.0923 18.027815 +175.0763 0.370458 +178.0178 0.446875 +204.1027 1.216917 +256.0646 0.698845 +268.0647 0.602153 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +219.0474 1.401387 +233.0525 5.625319 +238.0471 3.095197 +246.0357 7.253243 +266.042 100 +284.053 3.651936 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +96.0444 18.24041 +140.0495 18.679474 +141.0573 43.626807 +145.0259 62.81939 +158.0401 18.007843 +169.0522 80.959681 +183.0417 87.24527 +190.0462 75.583505 +210.0525 17.679328 +218.0411 100 +238.0475 25.902634 +246.0366 31.507206 +266.0436 23.134764 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +79.0541 11.79193 +105.0698 69.335919 +107.0729 100 +117.0572 47.234384 +122.0964 47.298164 +132.0807 25.836672 +163.1231 7.832121 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +91.0542 4.181108 +132.0806 23.960279 +133.0886 100 +148.112 18.054204 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +142.9894 1.366735 +219.047 1.411403 +233.0518 4.039474 +246.0358 8.123263 +266.0421 100 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9703 0.593756 +119.9757 1.399044 +120.96 100 +149.0969 2.518473 +158.0973 3.278031 +160.1129 10.284061 +176.1078 11.926029 +218.1183 1.944254 +270.0804 0.382039 +282.0798 0.676585 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +163.123 100 +253.1701 7.27799 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 8.832413 +79.9573 100 +144.0818 7.073951 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +122.0965 5.451678 +132.0806 3.156207 +163.1229 100 +253.1695 5.7292 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +144.0817 4.321904 +146.0976 100 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +133.0882 0.141446 +148.112 2.243797 +194.0729 0.790684 +210.068 0.823273 +224.0837 100 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +143.0739 23.39654 +144.0818 7.347168 +158.0975 100 +160.1124 4.628254 +175.064 2.108774 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +144.0819 46.044007 +146.0976 100 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +129.0583 24.066544 +144.0817 100 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +163.1228 100 +253.1695 11.577115 +294.1963 56.648702 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +163.123 100 +253.1696 6.5811 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +129.0584 6.910701 +144.0818 100 +146.0974 3.584452 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 0.691543 +79.9572 1.906371 +120.9601 4.480477 +162.0924 1.263021 +314.1066 100 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +143.0739 84.143162 +144.0818 28.334084 +156.0816 3.329364 +158.0975 100 +175.0632 7.495713 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +314.1064 100 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 21.226609 +58.0287 1.393304 +81.0698 0.393653 +83.024 100 +85.0396 1.073034 +91.054 0.486446 +110.0349 1.445871 +111.0189 44.864772 +128.0454 6.40289 +129.0294 2.967184 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +158.0976 37.385851 +160.1132 100 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 1.47415 +119.976 3.389013 +120.9601 100 +135.0813 2.353602 +144.0818 5.836825 +146.0975 9.511701 +162.0924 21.590769 +175.0766 0.938185 +178.0185 0.363886 +204.1031 3.021784 +256.0647 1.091884 +268.0643 1.288135 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +158.0975 2.264071 +160.1131 100 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +53.0384 1.229735 +61.0103 1.569877 +63.0059 0.585175 +64.9853 2.338548 +65.0385 0.514203 +77.0385 26.32318 +79.0009 3.546969 +79.0542 4.648023 +80.9967 1.176654 +91.0542 13.044305 +95.049 3.478157 +99.0072 0.972111 +103.0542 4.161476 +105.0447 6.223825 +105.0698 10.805747 +109.0447 13.061187 +115.0541 4.296677 +123.006 1.793306 +125.0216 4.881888 +127.0545 0.415918 +128.0621 1.360334 +129.0696 0.40692 +139.054 1.602624 +141.0165 7.528055 +141.0696 2.325999 +143.0324 0.682759 +149.0217 1.496156 +149.0414 0.516629 +151.0374 3.951062 +151.054 1.683551 +152.062 13.593163 +153.0697 7.450168 +155.0603 1.345508 +155.0854 0.520406 +157.0279 5.382824 +159.0604 1.471614 +164.062 4.03558 +165.0698 100 +166.0776 2.904994 +167.0321 4.225527 +168.0568 1.628259 +169.0478 7.238292 +170.0525 4.162608 +171.0434 2.152844 +175.0221 1.051518 +178.0775 4.612618 +179.0599 0.531125 +179.0853 2.593824 +181.0757 0.646962 +183.0603 13.548618 +184.0681 2.722919 +185.0759 12.644769 +187.0583 3.933471 +196.0518 0.535339 +199.0377 2.24046 +217.0282 0.963799 +217.0478 3.14904 +219.0434 15.060256 +227.0681 0.832928 +231.0437 0.876752 +232.0516 0.423735 +235.0381 3.384497 +237.0539 2.121203 +245.0587 0.492375 +245.0791 0.741535 +247.0688 0.436549 +247.0802 0.660097 +249.0538 0.611104 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +158.0975 33.528044 +160.1132 100 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0108 0.463958 +131.086 0.638531 +148.1121 12.618637 +194.0726 0.718134 +206.0737 1.345734 +224.0838 100 +270.1255 82.519551 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +158.0974 1.591071 +160.1132 100 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +129.0583 7.028398 +144.0819 100 +146.0973 4.773024 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.0491 3.211766 +90.0106 1.808706 +131.0857 3.678673 +148.112 64.756224 +149.0958 1.633347 +194.0728 3.787313 +206.073 2.573399 +210.0682 3.628922 +224.0835 100 +270.1262 2.847854 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 10.200686 +79.9573 100 +158.097 4.330999 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +71.0491 0.411804 +77.0383 0.407974 +81.0005 1.098474 +91.0542 1.400932 +93.0699 2.56146 +95.0488 0.313956 +103.0543 0.610944 +105.0699 2.091895 +107.0491 0.513577 +109.0283 0.555811 +109.0649 0.734649 +115.0543 0.91943 +117.0698 0.517269 +121.0649 100 +123.0439 0.318199 +133.0648 10.866266 +134.0726 1.604374 +135.0805 1.710612 +137.0597 16.287265 +138.0682 0.357874 +143.0491 0.293174 +145.0649 3.119204 +147.0443 0.897926 +149.0961 4.197514 +161.0598 61.899109 +162.0676 16.826356 +163.0754 7.25389 +165.0906 0.258429 +173.071 8.586069 +179.0703 11.714187 +180.0782 0.998883 +185.0266 0.330161 +189.0911 0.333296 +213.058 1.706807 +241.0528 3.531678 +259.0639 1.700659 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +143.0738 4.020884 +144.0814 2.558231 +158.0975 100 +160.1131 33.272285 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 14.569416 +79.9573 100 +120.9599 43.48689 +135.0814 1.811498 +144.0812 3.162696 +146.0973 9.021934 +162.0923 20.715649 +314.1062 51.210937 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +148.1133 0.430977 +158.0972 0.140382 +160.1132 100 +162.0932 0.140742 +192.1394 1.962925 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 4.877665 +79.9573 100 +144.0818 3.639806 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9701 9.817283 +79.9573 100 +93.9728 2.225639 +120.9603 3.683364 +134.0978 1.392545 +135.0813 1.473082 +144.0817 7.80437 +162.0921 1.176961 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.0489 0.649936 +90.0103 0.566017 +131.0855 0.735222 +148.112 11.880716 +194.0724 0.909646 +206.073 0.98913 +210.0682 1.458481 +224.0836 100 +270.1254 79.591906 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +71.0493 0.369408 +77.0384 0.335068 +81.0006 0.37832 +91.0542 0.687362 +93.07 1.95232 +103.0546 0.617072 +121.065 100 +133.065 1.745576 +135.0808 0.347786 +137.06 2.832029 +145.0651 1.145302 +147.0443 0.38156 +149.0963 4.943195 +161.0599 26.420043 +162.0677 5.083976 +163.0756 5.698685 +179.0704 8.677875 +180.0787 1.286344 +189.0908 0.444127 +213.0581 0.820252 +241.0532 18.85158 +259.0637 29.513006 +287.0942 0.629665 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +93.0699 0.375093 +121.0649 39.031093 +137.0593 0.170113 +149.0961 3.166369 +161.0597 1.545703 +162.0677 0.214844 +163.0754 9.434732 +179.0704 0.494739 +180.0781 0.436922 +191.1066 0.314091 +241.0529 14.309066 +259.0636 100 +269.0835 0.204603 +287.0947 54.511895 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +71.0492 0.369546 +77.0385 0.257238 +81.0005 0.319989 +91.0543 0.434377 +93.0699 2.259627 +103.0544 0.554356 +121.0649 100 +133.0648 1.487199 +135.0804 0.560641 +137.0598 2.908964 +145.0648 1.028162 +147.0444 0.374799 +149.0962 4.999791 +161.0599 26.800559 +162.0676 4.666138 +163.0755 6.124326 +165.091 0.2078 +173.071 1.053358 +179.0704 8.747266 +180.0782 1.655397 +189.0908 0.289289 +190.0985 0.199851 +213.058 0.825158 +241.053 19.044251 +259.0636 30.797934 +287.0943 0.703444 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +142.9882 0.620666 +233.0523 0.875755 +246.0358 1.534525 +266.0422 100 +355.0673 0.933049 +375.0745 13.56783 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9701 9.132916 +79.9573 100 +120.9601 12.074219 +135.0816 1.6897 +144.082 7.908983 +146.0969 1.805607 +162.0923 7.114156 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +148.1119 2.679864 +194.073 0.651017 +210.0681 0.913638 +224.0838 100 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +53.0384 0.534985 +77.0384 1.689051 +79.0543 1.601047 +81.0006 1.245783 +81.07 1.893924 +91.0542 7.286497 +93.07 8.34463 +95.0494 1.050401 +103.0542 6.407156 +105.0699 22.164596 +107.0493 2.901618 +107.0852 0.463278 +109.0284 1.948859 +109.0647 2.507702 +115.0542 7.911404 +117.0699 4.338275 +119.0493 1.503832 +121.0648 100 +123.044 1.190884 +133.0648 38.935483 +134.0726 10.875066 +135.0805 5.209162 +137.0597 27.518223 +143.049 2.531438 +145.0648 7.735604 +147.0442 2.006164 +149.0962 2.800995 +155.0606 0.72757 +161.0597 56.917459 +162.0675 22.781892 +163.0753 6.754358 +173.0709 14.208921 +179.0703 4.078808 +185.0268 1.17686 +213.057 0.503419 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.0491 4.862683 +90.0106 5.82441 +131.0855 4.465263 +132.081 1.636585 +133.0885 4.356249 +146.0968 1.268246 +147.1037 2.16375 +148.1121 100 +149.0959 7.99381 +188.1065 1.092884 +194.073 1.454866 +206.0727 3.064447 +224.0836 25.477966 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 3.936582 +58.0288 3.224968 +71.0239 0.596417 +83.0241 55.251142 +85.0396 0.261774 +110.035 1.902706 +111.0189 58.616113 +128.0454 100 +129.0295 2.317219 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +53.0385 1.025218 +61.0103 1.218717 +63.006 0.308874 +64.9853 1.162093 +77.0386 21.394229 +79.0009 5.590192 +79.0542 2.626315 +80.9966 1.835605 +91.0542 4.277304 +95.049 1.969339 +99.0072 1.077008 +103.0542 2.449398 +105.0446 5.644294 +105.0698 8.123716 +109.0447 3.814718 +115.0542 1.206946 +123.0056 0.302193 +125.0217 2.855996 +128.0622 1.178086 +129.0697 0.314976 +131.0604 0.31653 +139.054 0.496646 +141.0165 6.558412 +141.0697 3.434175 +143.012 0.460493 +149.0214 0.842629 +149.042 0.621808 +151.0373 7.558469 +152.062 5.949721 +153.0698 8.128933 +155.0602 0.6835 +155.0856 0.856083 +157.0279 6.539435 +159.0268 0.474596 +159.0605 1.025995 +164.062 0.860089 +165.0699 100 +166.0776 9.290248 +167.0322 1.660318 +168.0568 0.571868 +169.0478 12.565168 +170.0518 0.643431 +171.0435 7.216925 +175.022 0.462381 +175.0389 0.417521 +178.0777 2.591887 +179.0855 2.611947 +181.076 1.189667 +183.0603 6.58571 +184.0685 1.035421 +185.076 18.730061 +193.0763 0.405041 +199.0378 1.921131 +203.0667 0.381169 +217.0271 0.51511 +217.0478 3.649932 +219.0434 16.668004 +227.0687 3.133509 +231.0428 0.859016 +232.051 0.889348 +235.0386 1.072699 +237.054 2.600318 +245.0587 0.407398 +245.0791 1.397948 +247.0749 1.884951 +249.054 0.649888 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.0491 2.395083 +90.0105 1.524522 +131.0854 3.079992 +146.0963 0.728374 +148.1121 60.150262 +158.0967 0.671705 +194.0732 1.900176 +206.0729 2.096742 +210.0679 3.309185 +224.0836 100 +270.1255 3.085372 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +148.113 0.199147 +160.1132 100 +192.1388 0.986789 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +105.07 2.970896 +107.0726 3.685443 +117.0568 3.680378 +122.0964 46.457689 +132.0806 21.33247 +163.1228 100 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +61.0103 0.370166 +77.0385 10.374784 +79.001 6.220978 +79.0543 0.525089 +80.9966 2.916759 +91.0542 3.376093 +95.049 0.776258 +99.0071 1.929337 +103.054 0.995709 +105.0447 2.313877 +105.0698 6.723967 +109.0444 0.881019 +125.0217 0.761633 +128.062 0.672733 +131.0603 0.663031 +141.0165 3.496945 +141.0698 3.380677 +149.0417 0.860385 +151.0373 7.857285 +152.062 4.551419 +153.0698 4.634961 +155.0855 0.69885 +157.0278 2.665673 +165.0699 100 +166.0776 23.249469 +167.0324 0.449118 +169.0478 53.504742 +171.0435 8.950977 +178.0775 1.547923 +179.0854 3.441374 +181.0759 1.353453 +181.1014 0.953414 +183.0601 3.803202 +185.0759 19.162817 +193.0759 1.599963 +199.0374 1.306428 +201.0736 0.559775 +217.0283 0.322417 +217.0475 2.394131 +219.0433 11.714116 +220.0696 0.810058 +227.0685 4.453325 +232.0513 2.036056 +235.0385 0.980991 +237.0537 2.155179 +245.0593 0.853657 +245.0788 2.735907 +247.0746 30.535472 +249.0538 0.786356 +265.0854 1.808424 +316.1074 7.192576 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +53.0384 0.922962 +61.0103 1.302734 +63.006 0.591007 +64.9853 1.800147 +65.0385 2.446836 +77.0386 27.430723 +79.001 3.854544 +79.0542 5.84709 +80.9966 1.138174 +83.0291 0.461412 +91.0542 24.569145 +95.0491 2.593897 +99.0072 0.752251 +103.0541 6.028857 +105.0447 6.917855 +105.0698 6.8703 +109.0447 29.719 +115.0542 7.698353 +123.006 5.756331 +125.0216 3.143018 +127.0542 0.879432 +128.0619 1.51128 +139.0542 4.428313 +141.0166 2.83163 +141.0697 1.461749 +143.0117 0.37881 +143.0322 0.460085 +149.0216 1.880889 +151.0373 1.512238 +151.0542 4.489004 +152.062 25.656894 +153.0698 3.891949 +155.0603 2.81602 +157.0278 3.087237 +159.0268 0.743595 +159.0603 2.257264 +164.0619 8.171904 +165.0698 100 +166.0779 0.443307 +167.0321 4.665604 +168.0568 2.37295 +169.0477 2.446338 +169.0647 1.079434 +170.0525 7.204454 +175.0221 1.009739 +175.0385 0.522855 +178.0776 5.001562 +179.0602 2.061063 +179.0854 0.9987 +183.0603 23.220423 +184.0682 2.98357 +185.0227 1.180502 +185.076 3.819471 +196.0517 0.878834 +199.0373 1.177731 +217.0277 1.323245 +217.0477 1.906976 +219.0434 6.085541 +231.0429 0.512456 +235.0382 4.437136 +237.0537 0.860007 +247.0698 0.363029 +247.0812 0.547481 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +91.0542 0.292505 +105.0698 0.299194 +141.0697 0.161449 +151.0373 0.929629 +152.062 0.261522 +153.0699 0.179112 +165.0698 8.802696 +166.0482 0.198422 +166.0776 1.515816 +169.0479 37.827996 +171.0435 0.386941 +179.0856 0.199673 +181.1006 0.103296 +185.0761 0.352506 +199.037 0.202655 +201.0738 0.430869 +217.0477 0.172107 +219.0434 0.681146 +220.0698 2.107747 +227.0684 0.4799 +247.0748 100 +265.085 0.766365 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +270.0767 0.372857 +314.1065 100 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9701 10.192315 +79.9572 100 +120.96 4.548413 +158.0973 6.955224 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9701 8.496625 +79.9573 100 +120.9598 4.2622 +149.0965 1.003884 +158.0974 5.406124 +160.1134 1.117774 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 9.54665 +79.9573 100 +93.9728 1.01167 +119.976 1.111278 +120.9599 10.983343 +149.0969 2.129466 +158.0975 7.33014 +160.113 5.689275 +176.1081 2.462271 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9701 11.186197 +79.9573 100 +93.9727 1.305365 +119.9759 1.822404 +120.9601 14.760977 +149.0965 3.040328 +158.0976 6.467697 +160.1132 5.147345 +176.1077 3.729524 +314.1082 1.995365 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9699 0.886074 +79.957 2.357055 +120.9599 3.871692 +160.1126 0.81044 +176.1079 0.489574 +314.1063 100 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 4.376739 +79.9572 100 +120.9606 1.578009 +149.0971 1.118853 +158.0971 1.913485 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +148.1131 0.887603 +158.0975 0.898209 +160.1132 100 +162.0922 1.813791 +192.1396 1.049559 +264.1236 2.561996 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +144.0819 44.139647 +146.0975 100 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +148.1131 0.55026 +158.0974 0.95984 +160.1132 100 +162.092 1.351673 +192.1394 0.669355 +264.1236 2.261801 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +143.0738 3.158929 +144.0815 1.928165 +156.0823 0.430771 +158.0975 100 +160.1131 28.089461 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9703 1.316355 +119.9761 4.60521 +120.9601 100 +149.0972 4.553055 +158.0974 5.595056 +160.1131 15.07183 +164.002 0.653164 +176.108 14.497436 +218.1184 3.372798 +270.0796 0.780465 +282.0803 1.201563 +314.1055 0.383464 + +# SampleName = Alachlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = MHCYOELBTPOBIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010111010000100000000110101101000011001010000101101111001010111001111111111111000000000000000000000000000 +143.0739 21.077412 +144.0817 7.785114 +158.0975 100 +160.1128 4.491843 +175.0637 2.164707 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9703 0.713944 +79.9572 2.940683 +120.9599 4.594578 +160.1139 0.952944 +176.1078 0.663236 +314.1064 100 + +# SampleName = Alachlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = UTCJUUGCHWHUNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110011000100101010100111101101000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9703 15.402146 +79.9573 100 +119.9761 3.292641 +120.96 43.270096 +149.0972 4.685381 +158.0973 3.198711 +160.1132 17.640678 +176.1079 11.436054 +270.0763 1.491301 +314.1066 51.052272 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 0.311113 +57.0448 0.107915 +58.0288 1.987634 +71.024 0.267441 +83.0241 6.405142 +85.0396 0.121597 +110.035 0.696852 +111.019 19.07975 +128.0454 100 +129.0295 0.34384 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 11.818714 +79.9573 100 +93.9732 2.180966 +119.9765 1.32122 +120.9603 5.823292 +134.0981 1.226929 +135.0813 1.355891 +144.0817 11.337689 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +163.1229 100 +253.1698 12.83694 +294.1963 53.965292 + +# SampleName = Phenmedipham +# InChI = InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) +# InChIKey = IDOWTHOLJBTAFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000100000000100010110001010001011100010101000110111110011010001111111111000000000000000000000000000 +93.0334 1.791198 +108.0443 12.591993 +136.0393 100 +168.0652 3.716863 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 12.587233 +58.0287 1.861286 +71.024 0.522968 +83.024 100 +85.0396 0.865785 +110.0348 1.84746 +111.0189 73.381872 +128.0454 35.561058 +129.0294 3.717356 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +105.0698 26.020411 +107.0729 44.081877 +117.0572 26.049501 +122.0963 100 +132.0806 41.359296 +163.1228 53.165513 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +129.058 1.176937 +144.0819 100 +146.0975 28.313259 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +233.0525 0.540997 +246.0359 2.617474 +266.0421 100 +355.0678 1.749741 +375.0746 17.803609 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +58.0287 0.219455 +111.019 1.309842 +128.0454 100 +167.0675 0.592646 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +134.0972 0.911745 +144.0817 1.666084 +146.0976 100 +192.1391 0.699541 +264.1237 2.369419 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +134.0976 0.709969 +144.0819 0.859142 +146.0976 100 +147.1015 0.129464 +148.113 0.256489 +192.1397 0.495508 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +169.0519 3.567975 +183.0409 12.48076 +190.0456 5.932496 +210.0529 4.800135 +218.0409 10.821677 +219.0473 3.457601 +238.0469 29.205161 +246.0355 35.013597 +266.0419 100 +284.0523 4.259993 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +233.0516 2.562773 +246.0356 3.102124 +266.042 100 +284.0517 1.87213 +375.0741 5.662824 +395.0808 41.184697 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +314.1066 100 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 27.360107 +58.0286 1.262066 +83.024 100 +85.0397 1.42791 +91.0544 0.610372 +93.0695 0.856059 +111.0188 22.317108 +129.0296 1.658778 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +233.0515 2.283863 +246.0366 2.797481 +266.042 100 +375.0753 5.678312 +395.0807 39.444658 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +53.0385 0.807532 +55.018 0.971664 +65.0388 0.866515 +68.9971 0.844479 +77.0386 9.099971 +78.0467 0.724331 +79.0543 14.869515 +81.0006 3.320456 +81.0334 0.785585 +81.0699 6.900333 +91.0543 39.545907 +93.07 20.914671 +95.0492 3.405952 +103.0544 39.792909 +105.07 78.550077 +106.0778 4.118548 +107.0493 11.559537 +107.0851 0.852111 +109.0285 5.942124 +109.0649 8.805192 +115.0544 30.960278 +116.062 2.673945 +117.07 10.340783 +119.0493 6.885289 +121.0649 100 +123.0443 4.571238 +133.065 62.530627 +134.0728 27.93127 +135.0805 7.944302 +137.0598 27.282906 +138.068 0.843972 +143.0494 5.623611 +144.0569 2.871979 +145.0649 7.968455 +147.0441 5.675557 +149.0963 1.115215 +155.0605 3.108879 +161.0599 29.324942 +162.0677 15.652409 +163.0753 3.867377 +173.0711 11.383825 +185.0272 1.285721 + +# SampleName = Acetochlor OXA +# InChI = InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18) +# InChIKey = OTKTUNJJKYTOFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000001000000000000110010110010000100000001110101011000011001010000101101111001010111001111111111111000000000000000000000000000 +134.0972 0.317378 +144.0815 0.268543 +146.0976 100 +148.1129 0.101083 +192.139 0.213041 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +395.0812 100 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +163.123 100 +253.1697 17.634608 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.0489 1.961353 +90.0103 3.208516 +91.0542 5.531347 +132.0808 23.118657 +133.0885 100 +148.112 14.414335 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +93.0701 0.479847 +121.0649 40.906512 +149.0961 4.087763 +161.0598 2.108032 +162.0676 0.405137 +163.0755 9.515318 +179.0701 0.549057 +180.0775 0.326993 +191.1074 0.274744 +241.053 15.060357 +259.0636 100 +277.0727 0.197995 +287.0948 58.248465 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +53.0385 2.140874 +55.0178 1.683449 +62.9899 1.615223 +65.0385 2.042934 +71.0491 0.608233 +77.0386 32.501587 +78.0464 1.125845 +79.0543 43.575759 +81.0005 1.371354 +81.0335 2.114839 +81.0699 10.530086 +91.0543 83.475564 +93.0699 18.201647 +94.0414 1.551797 +95.0491 7.472843 +103.0543 87.164115 +105.0447 9.314699 +105.0699 100 +106.0777 7.757623 +107.0491 18.13982 +109.0284 4.039318 +109.0648 12.767059 +115.0543 52.416756 +116.0621 4.296345 +117.0699 9.419797 +119.0491 10.298614 +121.0648 45.757584 +123.044 6.680488 +127.0542 1.865291 +133.0648 38.567962 +134.0726 22.585293 +135.0804 4.876064 +137.0597 11.774466 +143.0491 3.924382 +144.057 2.472805 +145.0649 4.688743 +147.044 6.742555 +155.0605 2.932149 +161.0597 6.81538 +162.0675 4.313021 +173.0709 2.82917 +185.0267 0.617391 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +77.0385 3.583208 +79.0543 3.974478 +91.0542 4.387643 +93.0698 8.169171 +94.0412 4.650954 +103.0543 11.661658 +105.0698 17.651616 +107.0491 7.815209 +108.0566 2.129424 +115.0539 3.417663 +121.0647 27.807678 +122.0726 8.582406 +123.044 25.816045 +131.0494 5.471009 +132.057 9.207001 +133.0648 8.434922 +135.0438 11.825947 +149.0597 57.727625 +150.0675 29.252188 +159.0443 6.514766 +160.0518 32.951222 +161.0597 17.914229 +163.039 14.562114 +177.0547 100 +178.0623 18.103623 +179.0705 4.513371 +201.0216 48.256128 +229.0531 6.072731 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +169.0522 4.559613 +183.0416 10.243554 +190.0459 6.78265 +210.0525 4.131919 +218.0411 9.612229 +233.0519 13.429824 +238.0473 38.100597 +246.0358 32.662654 +266.0419 100 +284.052 9.750049 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +79.0543 8.615528 +91.0545 6.094523 +93.0699 6.657472 +94.0414 6.004049 +103.0541 10.271402 +105.0698 20.721942 +107.0493 3.957328 +121.0648 25.165618 +122.0726 13.906643 +123.0441 25.121989 +132.0569 10.7865 +133.0647 7.553767 +135.0436 5.961225 +149.0596 70.771903 +150.0674 32.069983 +159.0443 6.055318 +160.0519 41.028105 +161.0595 17.491018 +163.0388 12.039463 +177.0544 100 +178.0622 17.624919 +201.0215 59.821545 +229.0523 4.647343 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +77.0386 30.077424 +78.985 15.897915 +79.0543 38.817082 +91.0543 39.406523 +93.0698 38.204807 +94.0413 30.428433 +103.0542 59.211211 +105.07 54.200962 +107.0491 42.553395 +121.0648 63.825313 +122.0726 53.051287 +123.0441 84.014996 +131.0491 25.838759 +132.057 35.001115 +135.0443 31.536158 +149.0596 100 +150.0675 32.133033 +160.0517 61.724566 +161.0597 32.279066 +163.0392 50.407829 +177.0548 54.30823 +201.0217 28.067483 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 7.23481 +70.0651 4.870265 +100.0756 45.869034 +144.102 4.258957 +299.0575 3.754626 +371.0786 17.776961 +444.1311 100 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 25.231074 +70.0651 14.429303 +91.0543 1.427401 +99.0439 2.996157 +100.0516 6.783903 +100.0757 100 +118.0861 1.456015 +119.0496 0.824967 +144.1015 1.130974 +191.07 2.440641 +192.0772 2.385152 +243.0322 1.244422 +271.0627 4.936644 +283.064 1.039838 +299.0578 62.102501 +327.0527 19.07 +371.0784 18.765456 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 63.716147 +65.0385 9.942216 +70.0651 100 +77.0386 4.184587 +91.0542 38.923285 +99.044 31.762214 +100.0182 4.125463 +100.0518 17.118303 +100.0757 11.399153 +119.0491 2.107712 +120.0568 2.459779 +123.9946 2.630048 +126.0104 3.145278 +163.0057 88.157076 +164.0009 44.344533 +164.0132 3.581407 +164.0495 8.768569 +165.0212 3.708908 +165.0572 18.932 +179.0003 2.396498 +179.0601 5.215986 +180.068 5.185553 +181.0162 13.684239 +189.0211 2.190031 +191.0602 8.044189 +192.0681 82.565694 +193.0759 6.567678 +194.0838 3.757307 +200.0261 4.524991 +202.0288 2.404676 +207.0915 11.298734 +208.0632 3.472408 +215.0367 5.845444 +226.0289 8.668955 +227.0367 9.561458 +228.0447 5.32351 +229.0522 5.225237 +243.0678 2.052475 +255.0317 16.22808 +257.0473 12.447713 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +334.981 100 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +58.0649 0.27858 +72.0808 1.896785 +74.0964 5.977096 +100.0756 0.235628 +100.112 0.411812 +114.0913 1.083566 +128.107 2.108366 +129.1147 2.603965 +171.0805 2.357871 +199.0755 9.66943 +272.1646 100 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +219.0477 1.682537 +395.0807 100 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +121.0649 11.097437 +149.0962 1.981599 +161.0595 0.213209 +162.0674 0.128534 +163.0755 6.350906 +191.1069 0.271835 +241.0531 14.987704 +259.0638 100 +269.0853 0.17939 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +177.0544 2.376606 +229.052 0.63057 +257.0479 100 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +57.0335 1.245291 +58.0651 44.693268 +72.0444 3.094811 +72.0808 31.604911 +73.0886 0.420446 +74.0965 15.101171 +86.0601 1.785408 +100.0757 13.364876 +100.1122 9.417898 +101.0836 7.857686 +114.0914 29.334146 +128.107 12.092251 +129.1149 67.264652 +143.0853 3.894854 +144.0568 1.198238 +153.0696 1.394525 +171.0806 100 +199.0754 11.033565 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +139.0627 100 +181.9919 69.198402 +214.0181 21.807479 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +72.0808 2.940823 +100.0757 0.245433 +100.1121 1.049718 +114.0913 0.313139 +128.107 9.467629 +129.1148 5.247524 +171.0806 13.016194 +199.0756 100 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +105.0699 3.510659 +121.0648 4.279905 +123.0441 3.225792 +133.0645 3.111935 +135.0444 1.654898 +149.0597 19.784527 +150.0674 10.594005 +159.0443 1.856285 +160.0518 9.33363 +161.0596 13.861575 +177.0545 100 +178.0624 23.512024 +179.0701 3.099484 +201.0215 29.802798 +229.0529 21.77147 +239.0371 6.571516 +257.0477 10.067174 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 65.338847 +65.0385 6.429063 +70.0651 100 +91.0542 39.476616 +99.044 16.759547 +100.0518 25.791999 +100.0756 35.621384 +119.0493 3.932357 +126.0105 2.176399 +133.0648 2.980226 +147.0438 2.534536 +163.0056 62.243666 +165.0216 3.610499 +165.0574 2.198115 +179.001 3.272009 +180.0683 2.206991 +181.0162 21.199811 +189.0204 1.936492 +192.0681 43.646985 +193.0761 3.855404 +202.0288 2.056187 +207.0912 6.440438 +208.0631 6.585382 +215.0367 11.37396 +218.0843 2.409671 +226.03 2.789093 +227.0372 5.188078 +228.0445 9.959335 +229.0524 3.946317 +243.032 4.2487 +243.0678 3.24857 +253.0512 4.006639 +255.0317 60.250127 +256.0394 2.373564 +257.0471 19.655668 +285.0421 10.754889 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +122.0964 6.447111 +132.0807 3.128448 +163.1229 100 +253.1698 4.583046 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +67.0293 0.714823 +69.0083 9.204594 +69.9871 3.673992 +73.0104 0.656648 +78.9848 9.439926 +82.9949 1.345302 +83.024 21.457718 +85.0107 3.277785 +85.0398 1.773146 +86.9899 3.061381 +95.9903 0.712182 +97.9821 13.491345 +100.0505 3.564632 +107.99 0.888277 +110.9899 2.059269 +111.0012 1.646707 +123.9851 1.452141 +125.977 100 +126.9847 1.599288 +141.0006 20.7993 +141.0772 20.794705 +143.9876 5.203604 +151.9806 1.381014 +167.0563 54.185928 +174.9518 8.460612 +189.963 3.3151 +204.9624 26.154184 +215.9414 2.348953 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +141.0771 1.372979 +167.0564 100 +204.9625 0.319021 +356.0134 0.136571 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +57.0335 0.917476 +58.0651 18.397824 +72.0808 36.249972 +74.0965 36.971137 +86.06 0.575729 +100.0757 12.550703 +100.1122 6.93252 +101.0835 3.859496 +114.0914 44.387686 +128.107 17.676869 +129.1149 100 +171.0805 85.626662 +199.0753 81.294957 +272.1638 43.789261 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +144.1014 1.760532 +299.0581 2.548542 +327.054 1.620512 +371.0784 100 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 0.115037 +58.0288 1.811607 +71.0238 0.183194 +83.0239 0.910746 +110.035 0.492932 +111.0189 15.128238 +128.0454 100 +129.0294 0.122436 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +55.0178 0.753228 +62.9898 0.345426 +71.0491 0.771939 +77.0385 1.710208 +79.0542 1.52422 +81.0005 1.382126 +81.0699 1.635296 +91.0542 6.942405 +93.0699 9.115466 +95.0492 0.805855 +103.0542 6.393511 +105.0699 20.51546 +106.0777 0.459413 +107.0491 3.008296 +109.0284 1.936219 +109.0648 2.366658 +115.0542 6.505616 +116.0626 0.610836 +117.0699 4.020652 +119.0492 1.42644 +121.0649 100 +123.0441 2.238563 +133.0649 35.997101 +134.0726 10.909834 +135.0805 4.899605 +137.0597 26.478721 +138.0677 0.903757 +143.0492 1.767967 +144.057 0.29066 +145.0649 6.880585 +147.0442 1.812876 +149.096 2.201899 +155.0606 0.653728 +160.0516 0.394872 +161.0598 54.247204 +162.0676 21.633544 +163.0754 7.758591 +173.071 13.724356 +179.0702 3.451652 +185.026 0.545915 +213.0578 0.608467 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 71.307153 +65.0387 5.700958 +70.0651 100 +91.0542 38.133526 +99.044 22.06773 +100.0519 27.906048 +100.0757 34.31643 +119.0489 4.708224 +126.0109 2.20942 +147.0439 3.6157 +163.0058 61.256979 +164.0012 10.733901 +165.0219 2.817029 +165.0572 3.33665 +179.0007 2.368916 +181.0162 18.662016 +191.0601 1.953624 +192.0682 50.513162 +193.0759 5.233641 +200.0249 1.986236 +207.092 4.475822 +208.0627 3.318145 +208.0998 3.739722 +215.0375 9.836488 +218.0837 3.202642 +227.0373 8.332652 +228.0449 8.893544 +229.0518 5.37561 +243.0319 3.764512 +243.068 6.975604 +253.052 3.795448 +255.0318 59.710336 +257.0472 21.299088 +285.0421 12.420487 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +91.0542 0.953255 +105.0701 3.509463 +121.0649 4.342968 +123.0443 2.532299 +133.0645 3.658266 +135.0436 2.721105 +149.0598 16.898708 +150.0674 12.535279 +160.0519 8.378875 +161.0597 13.17538 +163.0387 1.985394 +177.0547 100 +178.0625 20.416764 +179.0704 3.002503 +201.0216 28.080878 +229.0528 22.893973 +239.0368 6.230597 +257.0479 11.551649 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 4.262754 +58.0287 2.940016 +71.024 0.332093 +83.024 55.02508 +85.0397 0.251008 +110.0348 1.835546 +111.0189 59.534376 +128.0454 100 +129.0294 2.877698 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +139.0629 100 +187.9488 1.932881 +219.9747 1.266913 +245.9542 2.109075 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +177.055 3.011693 +178.0617 0.526807 +229.0518 0.571282 +257.0482 100 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +369.9498 0.102714 +386.953 17.020107 +397.977 100 +404.9511 0.26981 +415.943 66.923323 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +141.0771 16.812662 +167.0563 100 +189.9626 0.546782 +204.9624 18.549671 +215.9419 0.171693 +221.9887 0.100358 +222.9733 0.119465 +247.9685 0.207773 +388.0379 0.235385 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +141.0771 5.971874 +167.0563 100 +204.9624 1.926492 +221.9888 0.21419 +247.9681 0.124236 +356.0112 0.36474 +388.0379 49.43373 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +78.0339 54.557525 +83.024 77.621159 +100.0394 8.513518 +106.0288 100 +139.0501 48.291685 +157.0608 40.499272 +182.056 48.479113 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +415.9433 100 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +149.0596 2.662579 +150.0671 1.456533 +161.0597 4.065486 +177.0546 57.677965 +178.0624 8.29988 +201.0211 2.880284 +229.0528 19.805395 +239.0368 3.475211 +257.0476 100 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +65.0146 0.555475 +66.0099 1.43061 +82.0413 2.2552 +107.0365 5.431281 +109.0516 0.856832 +124.0392 0.730642 +139.0628 100 +181.9921 2.122248 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +78.0338 5.9201 +83.0238 1.987925 +106.0286 36.73299 +139.0504 1.764664 +156.0769 10.401704 +157.0608 2.088343 +182.0558 100 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +55.0177 3.574071 +57.0334 9.290635 +58.0651 100 +72.0443 13.138454 +72.0807 74.363826 +74.0964 18.180748 +86.0601 2.794741 +100.0757 11.561583 +100.1121 31.634498 +101.0836 7.076841 +114.0913 6.038415 +115.0541 14.78545 +116.0621 5.411662 +127.0542 2.20228 +128.062 93.853582 +129.0694 5.43612 +141.0699 4.324545 +142.0778 2.410161 +143.0854 24.43814 +144.0568 7.744806 +145.0653 1.856642 +151.054 3.417796 +152.0619 35.587294 +153.0697 33.781641 +155.0603 39.325372 +171.0803 16.595473 +181.0759 6.317066 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +55.0178 1.338547 +65.0386 0.619177 +68.9972 0.534557 +71.0491 1.580343 +77.0386 8.183637 +79.0543 15.105561 +81.0006 1.579002 +81.0336 0.64593 +81.0699 6.348693 +91.0543 38.682644 +93.0699 22.718791 +95.0491 4.467061 +103.0542 40.221375 +105.0699 80.087757 +106.0777 4.54053 +107.0491 11.110313 +109.0285 4.377108 +109.0648 9.957034 +115.0542 32.138044 +116.0622 2.329088 +117.0699 9.6649 +119.0491 6.327445 +121.0649 100 +123.0441 3.846914 +127.0546 0.665352 +133.0648 58.757766 +134.0726 32.000861 +135.0804 8.913645 +137.0597 27.85859 +138.0672 0.831797 +143.0492 5.56675 +144.0568 1.866858 +145.0648 8.46191 +147.044 7.09721 +149.0965 1.315388 +155.0605 2.790919 +160.0522 0.793494 +161.0598 31.618859 +162.0675 15.862834 +163.0754 4.275547 +173.071 11.370276 +185.0268 0.734856 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +141.0573 16.617131 +145.0257 17.660565 +169.0522 51.598316 +183.0416 78.020282 +190.046 74.285988 +210.0525 26.504879 +218.0411 97.43351 +238.0473 100 +246.0359 90.947127 +266.0421 92.126411 +284.0527 16.474903 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +96.0442 21.299384 +140.0491 17.501616 +141.0573 40.770755 +145.0259 53.378571 +158.04 31.891345 +169.0523 82.404033 +183.0419 61.699625 +190.046 78.445995 +218.0406 100 +238.0477 41.815519 +266.0421 11.967602 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +82.0412 0.517474 +107.0364 0.780712 +109.0523 0.229216 +139.0628 100 +181.9917 1.71846 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +65.0146 3.055811 +66.0099 8.179671 +82.0409 3.62056 +107.0364 32.879846 +109.0516 2.550631 +124.0388 2.082554 +125.0469 2.232061 +139.0626 100 +181.9921 1.743587 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +106.0286 10.933717 +156.0766 6.23871 +182.0559 100 +213.0326 43.73831 +259.0817 1.569087 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +69.0084 3.111753 +69.9872 0.310679 +78.9849 2.880415 +83.0241 9.315304 +85.0109 0.978465 +85.0397 1.049362 +86.9901 0.560727 +97.9822 1.942069 +100.0507 1.884771 +107.9899 0.303969 +110.9895 0.391743 +125.9771 24.404621 +126.9851 0.462316 +141.0006 11.855907 +141.0772 30.245346 +143.9876 1.017032 +167.0564 100 +171.9523 0.414939 +174.9519 7.735157 +189.9629 3.176341 +204.9625 49.684348 +215.9423 2.693361 +222.9727 0.82137 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +156.0767 1.54289 +182.0559 57.146597 +213.0327 77.618149 +259.0822 3.088213 +304.1404 9.476707 +366.0502 100 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +67.0289 0.714275 +68.9793 1.214484 +69.0083 11.348714 +69.9871 11.05512 +70.995 1.304387 +78.9848 6.902954 +82.9949 1.413363 +83.0239 18.527353 +85.0105 3.092881 +85.0398 1.277307 +86.9899 2.386489 +95.9902 1.097737 +97.9821 32.014075 +100.0508 1.895403 +107.99 0.656844 +110.9899 3.714803 +111.0011 1.640822 +123.9847 2.295121 +125.977 100 +126.9849 2.118657 +141.0005 7.700301 +141.0771 5.026394 +143.9877 5.36776 +151.9802 0.59796 +167.0563 10.179149 +174.9516 2.827028 +204.9625 3.667687 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +139.0628 100 +187.9486 2.472988 +219.9746 5.683362 +245.9536 2.575959 +386.024 17.060917 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +106.0288 7.147989 +156.0762 6.925578 +182.056 100 +213.0327 70.015687 +259.0819 4.209424 +304.1399 4.475864 +366.0499 25.108748 +411.1081 97.417192 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +106.0286 10.779061 +156.0765 8.828855 +182.0557 100 +213.0326 48.514127 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.0146 0.698776 +122.0365 0.713982 +139.0389 0.936611 +154.0626 100 +164.083 1.827594 +210.0346 1.54636 +228.0452 8.857902 +254.0251 2.501511 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +78.0338 100 +83.0239 99.910251 +93.0082 17.155938 +106.0286 80.293502 +139.0501 48.917255 +157.0608 22.772505 +182.0566 23.337679 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +106.0287 2.094056 +182.0558 54.945528 +213.0326 69.156398 +259.0819 3.614947 +304.1401 8.203432 +366.0499 100 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.0143 1.035889 +122.0378 0.896276 +154.0625 100 +210.0347 1.917249 +228.0451 35.999026 +254.0245 23.405642 +409.0943 90.133055 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +149.0598 1.209405 +159.0439 1.308342 +161.0596 3.06543 +177.0546 100 +178.0623 12.149088 +229.0527 14.339868 +239.0371 2.663044 +257.0491 0.772472 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +71.049 0.7103 +77.0384 0.577313 +81.0006 0.619044 +91.0545 1.29141 +93.0699 2.605901 +103.0541 1.01192 +105.0699 2.217603 +109.0644 0.403183 +115.0541 0.802577 +117.0698 0.738198 +121.0649 100 +133.0648 11.64765 +134.0726 1.348072 +135.0808 1.494892 +137.0597 15.235671 +145.0648 3.048426 +147.0445 0.84212 +149.0962 4.460366 +161.0598 62.8008 +162.0676 16.538695 +163.0755 6.483069 +173.071 7.437106 +179.0703 11.701946 +180.0777 0.971751 +190.0981 0.414696 +213.0583 1.30338 +241.053 3.874052 +259.0628 0.927917 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +77.0387 28.881552 +78.9851 8.056331 +79.0542 61.105251 +91.0542 36.572161 +93.0699 36.203884 +94.0413 41.344201 +103.0542 72.279742 +105.045 11.735853 +105.0699 48.802227 +107.0491 43.192792 +115.0542 23.602985 +121.0648 76.528991 +122.0726 56.779559 +123.044 90.868577 +131.049 32.328954 +132.0569 48.891218 +133.0649 16.956332 +135.044 48.256433 +149.0598 100 +150.0671 37.93746 +160.0518 55.102909 +161.0596 15.505295 +163.0389 43.722089 +177.0544 60.910308 +201.0217 34.958479 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.0491 4.698308 +90.0105 3.799985 +131.0856 3.809926 +132.0805 4.589768 +133.0885 31.229156 +147.1035 3.183311 +148.112 100 +149.0961 6.600629 +158.0965 2.257226 +224.083 1.919695 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +133.0649 0.556529 +135.0439 0.859075 +149.0598 2.008532 +150.0675 1.760204 +160.0526 0.729765 +161.0596 4.436229 +177.0546 70.542798 +178.0624 9.284951 +179.0707 0.586801 +201.0216 2.923262 +229.0527 20.689525 +239.0375 2.916226 +257.0478 100 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +53.0385 2.755695 +55.0177 2.226019 +62.9898 1.161916 +65.0383 2.999464 +68.997 1.14264 +71.0493 1.146316 +77.0386 35.989084 +78.0464 1.416892 +79.0543 43.888138 +81.0004 2.966113 +81.0335 2.509953 +81.0699 10.705762 +91.0543 84.854602 +93.0699 19.040386 +94.0413 1.90957 +95.0493 8.164012 +103.0543 87.583162 +105.0445 9.996838 +105.0699 100 +106.0777 8.658872 +107.0492 20.432383 +109.0285 4.742756 +109.0649 13.122176 +115.0543 55.858141 +116.0623 5.160484 +117.0699 9.476068 +119.0492 13.019732 +121.0648 45.726702 +123.0443 6.459749 +127.054 1.739766 +133.0649 41.678048 +134.0727 24.69543 +135.0804 6.015842 +137.0596 10.829395 +143.0497 2.738421 +144.0572 2.930699 +145.0649 5.218759 +147.0441 7.188427 +155.0599 3.594019 +161.0596 10.576989 +162.0678 4.08362 +173.071 2.6895 + +# SampleName = Amitraz +# InChI = InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 +# InChIKey = QXAITBQSYVNQDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026263999984621478 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1965 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011010000100000001000000000000000000100000010010010000000101000001101100111000001010111101000000000000000000000000000 +105.0697 26.582887 +107.0729 50.843634 +117.0572 30.277666 +122.0964 100 +132.0807 55.262967 +163.1228 57.961009 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.0491 7.227504 +90.0105 4.466385 +132.0807 14.443378 +133.0885 100 +148.112 63.727246 +149.0964 6.072368 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +66.0463 12.182362 +67.0543 9.311409 +77.0386 86.954779 +79.0543 92.388721 +91.0542 59.280119 +93.0699 45.821812 +94.0412 60.719449 +95.049 24.919926 +103.0543 100 +104.0615 10.149914 +105.0448 16.865349 +105.0699 30.673239 +107.049 71.950171 +108.0572 8.184052 +115.0542 23.11375 +121.0647 56.442767 +122.0727 52.113062 +123.0441 75.572387 +131.049 52.003625 +132.0567 50.536859 +133.0648 14.506747 +135.044 37.232688 +149.0596 49.467765 +150.0674 15.394575 +160.0519 24.964626 +163.0389 34.147793 +177.0549 15.119595 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +397.9776 18.871818 +415.9442 14.997939 +462.9447 100 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +334.9817 100 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.0492 6.670339 +90.0104 5.633896 +131.0859 4.470198 +133.0885 31.72051 +148.112 100 +149.0962 9.4303 + +# SampleName = Acetochlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = VTNQPKFIQCLBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010010000000100100011111101011000010001011001111001001001000111001111111111111000000000000000000000000000 +59.0491 6.547892 +90.0105 7.997022 +131.0855 5.231208 +132.0808 1.398504 +133.0888 3.371452 +146.0966 2.314746 +147.1037 1.624536 +148.112 100 +149.096 8.11513 +158.0958 2.075721 +188.1064 1.317035 +194.0731 1.865316 +206.0726 3.42875 +224.0837 25.340408 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +66.0464 14.927349 +67.0542 15.194738 +77.0386 81.296535 +79.0542 92.973089 +91.0542 61.727281 +93.0699 38.859083 +94.0413 50.649127 +95.049 11.147795 +103.0542 100 +104.0621 11.595736 +105.0447 22.112458 +105.0699 33.932594 +107.0491 78.555584 +121.0648 61.925028 +122.0726 54.794945 +123.044 83.416731 +131.0491 32.200155 +132.0569 63.055627 +135.044 36.184335 +149.0597 28.982031 +160.0521 21.905253 +163.0389 32.851861 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +58.0651 0.321808 +72.0807 2.225408 +74.0964 5.987542 +100.0754 0.206135 +100.1119 0.424313 +114.0914 0.666618 +128.1069 1.982594 +129.1147 2.905085 +171.0803 2.303555 +199.0753 9.644104 +272.1645 100 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +57.0334 6.737837 +58.0651 100 +72.0443 14.307138 +72.0808 77.175878 +74.0964 19.402814 +86.06 5.125427 +100.0756 22.289666 +100.112 33.351312 +101.0834 11.781747 +114.0913 7.89748 +115.0542 5.263585 +116.0619 1.076686 +128.062 45.248107 +128.1068 5.259919 +129.07 5.335927 +129.1147 6.518968 +141.0703 3.423151 +143.0486 3.355588 +143.0855 43.537443 +144.0571 6.229235 +145.0642 2.740517 +152.0619 7.889744 +153.07 30.192731 +155.0605 15.101154 +171.0804 53.044454 +181.0761 8.666794 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +72.0808 2.534786 +100.1121 1.09317 +114.0914 0.40568 +128.107 8.9212 +129.1148 5.249726 +171.0805 12.867636 +199.0754 100 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +57.0334 3.073692 +58.0651 83.563177 +72.0444 9.766605 +72.0808 47.482398 +74.0965 16.233871 +86.0601 3.91884 +100.0757 17.696798 +100.1121 18.940441 +101.0835 15.650235 +114.0914 14.979203 +128.0621 8.545508 +128.107 10.798913 +129.07 2.551142 +129.1149 28.900453 +143.0855 27.82433 +144.0571 3.420783 +145.0648 1.422199 +153.0699 10.841174 +155.0602 3.820757 +171.0805 100 +181.0759 3.607298 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +69.008 0.334249 +78.9848 0.220524 +83.024 1.446315 +85.0397 0.170419 +97.9818 0.132088 +100.0508 0.21111 +125.9771 1.468346 +141.0005 1.44806 +141.0772 23.09977 +167.0565 100 +174.9517 1.518705 +189.9628 1.696755 +204.9625 38.141497 +215.9422 1.064525 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +397.9788 100 + +# SampleName = Ethofumesate-2-keto +# InChI = InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3 +# InChIKey = CXWYCAYNZXSHTF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02048399994691863 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0478 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001100000110000000001101100100000110011011010111010100101101111000000000000000000000000000 +105.0703 0.279311 +133.0648 0.635127 +149.0599 2.50637 +159.0443 1.847842 +160.0522 0.571863 +161.0599 4.147551 +177.0549 100 +178.0626 14.29112 +179.0704 1.104082 +201.0217 0.457035 +229.053 17.39316 +239.0372 4.283855 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +58.0288 0.166096 +83.0243 0.136771 +111.0189 1.395975 +128.0455 100 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 0.317043 +58.0287 2.191107 +71.024 0.17638 +83.024 6.693848 +85.0396 0.143591 +110.0348 0.692953 +111.0189 19.428426 +128.0454 100 +129.0294 0.438447 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +96.0442 8.893189 +142.989 9.269841 +145.0262 12.575346 +169.0522 49.967698 +183.0417 80.734926 +190.0462 61.147769 +210.053 26.346507 +218.041 99.372769 +219.0487 10.08775 +238.0471 100 +246.0354 75.555883 +266.0423 56.92149 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +82.0414 0.234783 +139.0628 100 +181.9922 2.015193 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +57.0334 0.661291 +58.0651 16.768405 +72.0808 36.48943 +73.0886 0.320806 +74.0965 39.284258 +86.06 0.681435 +100.0757 11.050639 +100.1121 7.195577 +101.0835 3.78601 +114.0914 44.479828 +128.107 16.432621 +129.1148 100 +143.086 0.546487 +153.0702 0.470687 +171.0805 88.856191 +199.0755 80.586157 +272.165 51.093032 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +386.9529 18.498312 +397.9771 100 +404.9502 0.299844 +415.9431 66.72062 + +# SampleName = Trifluralin +# InChI = InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 +# InChIKey = ZSDSQXJSNMTJDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1166 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000110000110000000100100101000111001101100110010100011100111101010101011111001011011111111000000000000000000000000000 +336.117 100 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +121.0649 10.745727 +149.0961 1.955744 +161.0596 0.140856 +163.0754 5.999178 +180.0779 0.171267 +191.1067 0.234167 +241.053 14.656011 +259.0636 100 +269.0844 0.167651 +277.0742 0.100799 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +369.9513 18.210418 +385.9453 15.209157 +386.9539 18.965058 +415.9432 100 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 41.431378 +70.0651 37.163878 +91.0542 22.303565 +99.044 7.81405 +100.0518 25.022179 +100.0757 100 +119.0489 3.529749 +120.0574 1.208084 +147.0438 2.389778 +163.0061 2.307321 +181.0159 5.413335 +192.0779 7.689354 +236.0941 5.528363 +243.0315 11.37835 +243.0682 15.749466 +253.0528 4.768779 +255.0319 14.258074 +256.0387 1.611412 +271.0629 32.859884 +285.0423 7.324659 +299.0577 48.012857 +327.0531 7.869483 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 95.295972 +65.0384 2.092958 +70.0651 100 +91.0542 54.543725 +99.044 17.765208 +100.0518 42.138983 +100.0757 98.818071 +119.049 11.407038 +120.0568 5.80767 +133.0646 5.562632 +147.0445 4.950464 +163.0058 35.74128 +165.0215 3.191085 +179.0012 3.356437 +181.0161 22.657655 +192.0684 8.28197 +193.0755 3.158154 +207.0918 6.749066 +208.0632 4.63809 +208.0992 5.96774 +215.0367 6.343569 +227.0356 3.761157 +228.0442 8.607237 +229.052 3.219355 +236.0938 2.42638 +243.0321 17.309616 +243.0682 28.999282 +253.0528 12.88907 +255.0318 90.627437 +256.0397 8.472486 +271.0631 17.700201 +285.0421 33.566773 +299.0572 15.058452 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +397.978 28.374871 +415.9442 100 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 6.95091 +70.0651 4.580367 +100.0757 49.080242 +118.0867 0.507591 +144.1019 4.211116 +299.058 4.179356 +327.053 0.522304 +371.0788 16.800084 +444.1312 100 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 72.282653 +65.0385 12.372824 +70.065 100 +77.0386 7.879696 +91.0541 37.908314 +99.0439 28.040245 +100.018 4.062173 +100.0518 18.00941 +100.0757 11.212554 +119.0489 3.471178 +123.9948 2.459588 +126.0102 4.232029 +163.0056 91.145702 +164.0008 45.207739 +164.0492 10.535404 +165.0219 2.73341 +165.0572 16.968102 +179.0596 5.303963 +180.0689 3.686019 +181.0157 17.231746 +191.0599 10.325379 +192.068 96.053518 +194.0846 3.196355 +207.0913 8.489958 +208.063 5.243982 +215.0373 9.47692 +226.0294 9.628872 +227.0366 8.205866 +228.0445 4.255658 +229.0533 5.959211 +255.0315 20.213169 +257.0469 13.172027 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 19.483404 +70.0651 13.148541 +91.0542 0.979833 +99.044 2.338304 +100.0518 5.219954 +100.0757 100 +118.0863 1.882185 +119.0492 0.648419 +144.1015 1.657444 +191.0704 2.50661 +192.0781 1.571214 +243.0317 1.217012 +243.0684 0.763887 +271.063 4.312775 +283.0633 1.023018 +299.0579 63.500399 +327.0527 15.793314 +371.0788 16.281269 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 40.682626 +70.0651 35.095419 +91.0542 20.623863 +99.044 8.577119 +100.0518 23.565954 +100.0757 100 +118.0863 1.08315 +119.049 4.143149 +120.057 1.012293 +133.0643 1.08815 +147.0441 2.926321 +163.0055 3.371034 +181.0162 5.572548 +191.07 2.982732 +192.0779 5.103518 +207.0916 1.615558 +208.1002 1.344738 +235.0866 1.421877 +236.0941 6.202395 +243.0318 9.570693 +243.0682 16.344898 +253.0523 2.860891 +255.0316 13.330712 +256.0396 2.744649 +271.0629 30.057502 +283.0632 1.263625 +285.0424 8.896572 +299.0578 49.792152 +327.0527 6.816258 +353.1069 0.790193 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +144.1017 1.750678 +299.0578 1.985707 +327.0522 1.226262 +353.1056 0.317285 +371.0787 100 + +# SampleName = Propaquizafop +# InChI = InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 +# InChIKey = FROBCXTULYFHEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025515999993785954 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.1321 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000010000011010001100000001000010110110011101011111110001111101111100001010011011111111011011111101111111000000000000000000000000000 +56.0494 90.028371 +65.0386 3.064721 +70.0651 99.883112 +91.0542 57.244468 +99.044 19.708622 +100.0518 43.047656 +100.0757 100 +119.0491 10.574147 +120.0567 3.77724 +133.0647 3.956876 +147.044 5.166599 +163.0057 37.506863 +164.0128 1.892972 +165.0218 2.068973 +179.0007 3.49975 +181.0163 23.719446 +191.0702 2.537577 +192.068 9.537843 +192.0787 3.394819 +193.0763 5.429644 +207.0914 7.49374 +208.0632 3.921484 +208.0994 6.071189 +215.0372 6.642333 +218.0841 4.702586 +227.0376 3.916415 +228.0445 4.975102 +229.0525 3.352062 +235.086 3.481098 +243.0316 18.779067 +243.0682 27.37205 +253.0524 10.363137 +255.0317 93.6474 +256.0394 5.175494 +257.0471 12.897653 +271.063 20.845075 +285.0422 30.98161 +299.058 14.824773 + +# SampleName = Trifluralin +# InChI = InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 +# InChIKey = ZSDSQXJSNMTJDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1166 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000110000110000000100100101000111001101100110010100011100111101010101011111001011011111111000000000000000000000000000 +336.117 100 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +65.0144 0.519916 +66.01 1.962343 +82.0413 3.480085 +107.0365 8.13232 +109.0522 1.531861 +139.0628 100 +181.9921 2.306802 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +141.0772 16.462765 +167.0564 100 +189.9629 0.436448 +204.9624 17.722103 +215.9428 0.222201 +221.9888 0.126297 +222.9731 0.143905 +247.9692 0.196208 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +65.0146 23.872912 +66.0099 35.212386 +82.0411 10.230902 +107.0365 100 +109.0518 4.410611 +124.0392 4.08122 +139.0627 85.917108 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +71.0604 8.276352 +78.0336 11.565586 +83.024 100 +93.0083 7.434323 +96.0442 10.465271 +106.065 24.291342 +139.0501 47.642252 +157.0605 21.946443 +182.0554 11.751168 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.0147 37.052584 +65.9986 100 +107.0125 27.191005 +122.0363 84.586205 +139.0388 41.007308 +154.0623 75.684409 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +65.0144 3.420313 +65.9986 2.428616 +93.0462 6.650394 +109.0174 2.50823 +122.0361 5.522563 +139.0394 2.717437 +154.0625 100 +157.008 34.36656 +157.9923 12.334525 +179.0578 14.890394 +186.0236 22.116573 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +154.0625 100 +228.045 29.316018 +254.0243 21.143949 +409.094 78.171299 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +71.0603 11.663551 +83.024 100 +96.0445 7.54375 +98.0058 12.146889 +100.0392 13.080803 +106.0651 43.207709 +139.0501 80.065888 +156.0763 6.550321 +157.0607 42.666057 +182.0559 66.445537 +217.0708 6.617952 +231.0861 8.072477 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +64.0068 9.712413 +65.0146 42.639195 +65.9986 100 +82.0175 5.291545 +90.01 9.145645 +93.0461 5.47048 +107.0127 35.51226 +122.0363 91.747932 +124.0517 4.051671 +139.0388 52.095083 +154.0627 70.868363 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +182.0559 18.649648 +251.0165 1.05706 +325.0965 100 +368.1009 1.46801 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +65.0146 5.004435 +66.0099 11.964937 +82.0412 6.400714 +107.0365 38.949983 +109.0519 2.664299 +124.0388 2.846707 +125.0468 1.593311 +139.0628 100 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +64.0068 7.845151 +65.0147 22.85505 +65.9987 100 +82.017 3.895083 +107.0127 25.673542 +122.0362 42.735096 +139.0391 10.362966 +154.0624 9.55043 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +82.041 0.247613 +139.0628 100 +187.9483 1.90109 +219.9746 4.819018 +245.9538 1.752738 +386.0236 14.791384 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +106.0651 12.406576 +156.077 6.083043 +181.0725 1.386753 +182.0559 100 +251.0152 6.961417 +325.0963 22.013003 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +78.0338 4.805704 +83.024 100 +96.0443 8.622697 +98.0056 9.868313 +100.0392 9.667948 +106.0651 29.235975 +139.0501 55.167163 +156.0761 7.013947 +157.0608 49.974718 +182.0558 51.851156 +231.0854 8.202732 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +182.0559 79.308797 +251.0153 8.171589 +325.0965 79.947515 +432.0642 100 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +139.0628 100 +187.9485 1.638456 +219.975 0.938811 +245.9537 1.480277 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +157.0081 0.722471 +157.992 5.464857 +164.0342 4.127002 +179.0577 100 +185.0393 0.730922 +186.0232 52.630302 +231.975 0.536006 +249.0013 4.494595 +274.9806 13.779161 +323.0821 6.671972 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +64.0068 1.030649 +65.0146 15.158507 +65.9987 17.321756 +82.0174 1.645457 +90.01 2.195486 +94.0302 2.352515 +97.0411 1.51212 +107.0129 7.669291 +122.0364 28.541181 +124.0519 5.066338 +139.039 18.339742 +154.0626 100 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +71.0604 7.915527 +78.0338 6.963923 +83.024 100 +93.0083 6.254821 +96.0443 10.298191 +100.0394 5.672522 +106.065 10.827315 +139.0501 36.458991 +157.0606 24.369493 +182.0559 7.886602 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 1.404071 +57.0446 4.119601 +58.0286 0.212632 +83.024 0.286587 +84.0558 0.170622 +85.0395 1.760608 +100.0504 2.084926 +141.0771 100 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +154.0618 4.086582 +179.0576 100 +186.0231 84.446841 +249.0013 10.597099 +274.9803 30.17128 +323.0829 6.279086 +430.0494 43.347257 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +154.0628 4.368805 +157.0075 3.350135 +179.0578 100 +185.0392 2.939046 +186.0235 75.719913 +249.001 12.764043 +274.981 30.005135 +323.0816 5.703562 +430.0511 45.154091 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +182.0559 17.588781 +251.0154 1.587155 +325.0963 100 +368.1008 0.886576 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +57.0447 28.739048 +58.0286 3.467773 +68.0243 30.576575 +69.0082 5.08919 +74.0712 0.525194 +75.0553 14.490097 +82.04 7.942444 +83.024 5.879131 +85.0509 3.932987 +86.0349 72.916863 +99.0665 8.856226 +100.0506 72.799341 +110.0463 3.271487 +125.0456 1.195295 +142.0723 100 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0244 0.206545 +110.0715 0.265151 +116.0272 0.202495 +143.0263 0.110813 +152.1183 0.68574 +158.0497 23.930433 +185.0734 0.186096 +200.0967 100 +242.1434 7.641591 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.0146 12.123917 +65.9986 16.598773 +90.01 2.81276 +93.0461 1.951625 +94.0299 1.866427 +97.041 2.076669 +107.0126 8.630704 +122.0361 22.454943 +124.0518 5.235648 +139.039 17.339885 +154.0624 100 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +65.0145 32.124742 +65.9986 96.755297 +93.0459 97.749908 +94.0294 18.140091 +107.0129 30.675094 +122.0362 100 +139.0384 37.352724 +154.0629 64.304961 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +100.0508 0.176667 +142.0727 0.490466 +184.1189 6.216398 +226.1666 100 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 8.320172 +57.0446 44.951024 +58.0286 8.754953 +68.0242 5.434703 +83.0239 3.022944 +84.0556 2.051791 +85.0396 14.29941 +100.0504 23.398205 +141.077 100 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 8.738051 +57.0446 45.189201 +58.0286 7.764165 +68.0242 4.649898 +69.0082 0.527409 +83.0239 1.948193 +84.0555 2.449508 +85.0395 14.61169 +100.0504 25.276763 +141.0769 100 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +53.0385 20.664296 +65.0386 7.782769 +77.0385 80.311776 +78.0339 7.247536 +79.0541 6.131012 +92.0256 71.387051 +92.0493 11.431211 +95.049 9.751363 +102.0336 13.968063 +105.0333 4.675127 +105.0446 42.332756 +120.0203 9.211702 +120.0442 8.296238 +130.0398 100 +135.0438 16.458605 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +53.0386 5.162953 +77.0386 18.595951 +78.0338 1.086713 +79.0542 7.34677 +92.0255 5.366803 +92.0494 3.798701 +95.0488 2.056595 +105.0333 3.092012 +105.0446 9.390209 +120.0203 3.267871 +120.0443 12.654476 +121.0283 1.767334 +130.0399 29.109611 +135.044 100 +165.9957 3.641037 +184.0063 10.387767 +199.0049 8.717425 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +68.0242 1.685356 +75.0552 0.2706 +86.0349 0.670146 +100.0505 2.43519 +110.0713 0.775954 +142.0724 29.267987 +152.1189 0.427961 +184.1195 71.472536 +226.1664 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +163.0071 1.539809 +178.9572 1.720945 +180.9729 100 +196.9678 18.309374 +208.9678 86.752158 +236.9622 0.8864 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +135.0436 1.96943 +142.9962 0.813512 +184.0064 2.33088 +199.0059 100 +216.0323 18.425873 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0243 5.541716 +91.0324 0.666575 +110.0466 0.349868 +110.0714 2.498773 +116.0278 3.315531 +152.0934 0.886685 +152.1187 1.497242 +158.0498 56.232552 +184.0658 0.226168 +200.0967 91.364468 +242.1434 100 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0244 28.924367 +74.0059 4.810167 +85.051 15.383808 +91.0325 6.065722 +110.0462 6.955016 +110.0713 0.546401 +116.0278 22.2465 +127.0979 0.541705 +128.0565 0.690254 +143.0262 0.364307 +152.0933 0.747627 +158.0497 100 +200.0968 8.994429 +242.1422 0.456931 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +77.0384 0.622734 +130.0397 1.402497 +135.044 20.77179 +142.9965 1.191672 +165.9957 2.371924 +184.0061 11.688856 +199.0058 100 +216.0322 4.064753 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +53.0385 1.241996 +77.0386 5.383372 +79.0542 2.667597 +92.0256 0.643844 +105.0447 2.508775 +120.0443 3.507266 +121.0284 0.72476 +130.0398 11.118668 +135.044 100 +165.9958 7.719115 +184.006 20.866351 +199.0058 65.988218 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0244 87.439029 +74.0059 22.357825 +85.0509 45.78348 +91.0325 12.141964 +110.0462 17.632372 +112.0618 0.718824 +116.0278 51.674693 +127.0979 0.443882 +128.0568 0.887751 +143.0261 1.481789 +158.0496 100 +184.0654 0.539486 +200.0971 1.03148 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +53.0385 19.466505 +65.0385 4.959643 +77.0385 64.784006 +78.0337 5.927582 +79.0542 10.534488 +92.0256 40.829289 +92.0494 14.92835 +95.049 8.528605 +105.0332 8.318383 +105.0446 39.194115 +120.0206 11.015009 +120.0444 19.532957 +130.0399 100 +135.044 71.911063 +199.0044 4.722569 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +90.9743 6.616073 +106.9446 4.948493 +117.9855 4.260083 +124.9355 6.352507 +125.9982 3.907824 +133.9557 14.931243 +143.9886 6.764451 +144.9959 12.043657 +146.0042 28.124551 +151.9464 16.185135 +160.9668 23.407969 +163.0068 33.402363 +178.9572 26.719561 +178.9773 29.021374 +180.9729 100 +196.9677 50.753116 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 1.601197 +57.0446 1.936536 +83.0239 0.205024 +84.0556 0.23872 +85.0395 1.927453 +100.0504 1.27666 +141.077 100 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +53.0385 6.035685 +77.0385 23.993202 +79.0542 8.57242 +92.0256 4.781712 +92.0495 3.659676 +95.0493 2.096755 +105.0333 4.174262 +105.0446 14.132345 +120.0204 3.95094 +120.0443 11.080119 +121.0288 1.868086 +130.0399 24.545872 +135.0439 100 +165.9952 4.199431 +184.006 10.660291 +199.0052 7.888226 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +90.9746 4.567752 +117.9852 5.260117 +124.9356 6.118596 +133.9558 14.612904 +144.9963 13.127484 +146.0041 26.294884 +151.9463 17.528222 +160.9667 19.724164 +163.0068 34.461316 +178.9573 28.830557 +178.9772 22.929093 +180.9729 100 +196.9679 43.033803 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +65.9984 3.630659 +131.9412 19.847601 +158.9764 12.403836 +174.9469 16.773382 +194.9532 100 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +135.0439 1.785821 +142.0035 0.39283 +142.9962 1.788448 +184.0062 2.442028 +199.0058 100 +216.0323 13.012994 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +92.0253 0.159071 +142.9963 0.577911 +184.0061 0.674606 +199.0061 100 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +93.0462 2.858788 +154.0626 100 +157.0082 29.222046 +179.0578 60.879775 +185.0394 16.524608 +186.0234 75.946426 +231.9747 10.133089 +249.0017 10.690912 +274.9809 26.130573 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +180.9729 19.295983 +196.9679 24.228119 +208.9678 100 +236.9626 22.539395 +254.9732 18.274169 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +65.0145 20.383312 +93.0459 29.766023 +122.0363 25.2181 +139.0387 22.978078 +154.0624 100 +157.0077 45.374754 +157.992 16.131698 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +196.9677 4.897911 +208.9677 11.560419 +236.9624 26.084418 +254.9731 100 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +65.0143 42.444699 +65.9985 100 +93.046 61.447143 +107.0127 30.206254 +122.0364 48.84239 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0242 0.17287 +158.0493 0.991339 +184.0643 0.101778 +200.0966 8.597083 +227.1192 0.253707 +242.1438 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +180.9728 18.236872 +196.9677 25.835044 +208.9678 100 +236.9623 20.647687 +254.973 18.020291 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +90.9745 68.220538 +106.9449 25.692678 +110.0276 10.616254 +115.9897 6.315345 +117.9855 38.456588 +124.9354 61.36844 +124.9904 14.63243 +125.9979 15.138191 +133.9559 77.834093 +143.9885 47.931974 +144.9966 31.466321 +146.0042 100 +151.9465 96.336135 +160.9667 35.20917 +163.0068 78.35492 +178.9575 67.908472 +178.9774 38.23513 +180.9729 83.353133 +196.9678 64.206514 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +154.0624 100 +157.0081 39.215664 +157.9922 5.182582 +186.0233 18.747458 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +57.0447 7.271993 +58.0287 0.804513 +68.0243 9.789179 +69.0084 1.133372 +75.0553 4.921036 +82.04 2.1363 +83.0241 1.130015 +85.0509 1.184483 +86.0349 27.474736 +99.0665 4.523306 +100.0506 27.962331 +110.0461 1.050976 +110.0716 0.353033 +142.0725 100 +184.1189 18.616736 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0244 27.356201 +74.0059 4.377171 +85.0509 14.215933 +91.0325 5.662387 +110.0461 6.367157 +110.0713 0.588661 +112.0618 0.413062 +116.0278 21.722617 +127.0978 0.514231 +128.0569 0.624075 +143.0259 0.313836 +152.0932 0.739907 +158.0497 100 +200.0967 9.081057 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +154.0624 100 +157.0079 27.233051 +179.0577 62.029171 +185.0392 19.418381 +186.0231 74.805305 +231.974 9.740781 +249.0018 9.141238 +274.9799 27.743872 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +184.1195 0.315015 +211.1418 0.125693 +226.1662 100 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0493 0.370183 +57.0446 0.394116 +85.0396 0.265564 +100.0502 0.115663 +141.0769 100 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.0146 3.313807 +65.9986 2.055033 +93.0456 0.586438 +94.0302 0.899337 +107.0127 1.396036 +122.0362 4.588776 +124.0519 1.135156 +139.0389 3.354811 +147.057 0.641224 +154.0626 100 +164.0832 2.217129 +182.9874 1.468456 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +78.0335 3.008448 +83.024 25.14774 +98.0062 3.720598 +106.065 28.032353 +139.0502 19.867178 +141.9959 4.368452 +156.0766 8.838668 +157.0607 24.085032 +182.0559 100 +217.072 2.953866 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +64.0066 10.959603 +65.0146 18.2935 +65.9986 100 +107.0127 14.416216 +122.0362 23.288448 +139.0393 8.946983 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +200.0967 0.225376 +227.1202 0.27721 +242.1436 100 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 3.747097 +57.0447 14.289546 +58.0286 1.563585 +68.0242 0.887016 +83.024 0.882903 +84.0556 0.659337 +85.0396 6.389606 +100.0505 8.586739 +141.0771 100 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +65.0146 20.520667 +66.0099 35.192201 +82.0412 11.045758 +107.0365 100 +109.0522 3.853643 +124.0394 5.222907 +125.0467 9.100943 +139.0627 79.089562 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +82.0408 0.361536 +107.0365 0.821874 +124.0391 0.241912 +139.0628 100 +187.9482 1.644422 +245.954 0.342615 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +178.957 0.419761 +196.9678 3.896546 +208.9677 20.167588 +236.9626 100 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +141.0772 1.319054 +167.0563 100 +204.9625 0.390106 +221.989 0.106659 +356.0115 0.201112 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +139.0627 100 +187.9484 24.623404 +219.9746 93.216169 +245.9537 8.309984 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +82.0413 0.616985 +107.0365 1.311213 +139.0628 100 +187.9485 2.584675 +245.9531 0.497027 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 1.528003 +57.0446 3.538277 +58.0286 0.262838 +68.024 0.144645 +83.0238 0.290047 +84.0555 0.171766 +85.0395 2.028148 +100.0504 2.273206 +141.077 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +133.9565 1.697579 +144.9962 3.265105 +146.004 4.458559 +151.9461 1.453507 +160.9667 7.889082 +163.0069 9.15534 +172.9905 0.958129 +178.9573 6.480433 +178.9773 8.466597 +180.973 100 +196.9679 20.298147 +208.968 14.660573 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +65.0147 0.572727 +66.0098 1.841532 +82.0412 3.026014 +107.0365 8.827651 +109.052 1.446539 +124.039 0.747084 +139.0628 100 +187.9485 2.191619 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0243 4.974017 +74.0057 0.289177 +91.0324 0.882433 +110.0461 0.437914 +110.0713 2.29665 +116.0277 3.119838 +152.0932 0.924 +152.1182 1.538631 +158.0496 56.966823 +194.1399 0.431716 +200.0966 86.195761 +242.1435 100 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +139.0627 100 +187.9483 22.279414 +219.9745 97.655302 +245.9538 5.549376 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +65.9984 24.07954 +95.0048 33.194069 +131.9412 89.032772 +158.9771 20.736507 +174.9469 35.583732 +194.9526 100 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 3.967078 +57.0447 14.911444 +58.0286 1.410614 +68.0243 0.803663 +83.0239 0.828246 +84.0556 0.715097 +85.0396 5.886433 +100.0504 8.391979 +141.077 100 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 14.179123 +57.0446 100 +58.0286 28.558539 +68.0242 15.384986 +69.0083 0.747257 +83.0238 3.47562 +84.0555 4.556584 +85.0395 20.644279 +100.0504 45.410921 +141.0769 74.289847 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +53.0384 1.685352 +77.0386 7.631563 +79.0542 4.077722 +92.0256 1.047161 +105.0339 0.998014 +105.0447 4.017041 +120.0442 3.207138 +130.0399 8.325297 +135.0439 100 +142.9962 1.427539 +165.9956 6.593477 +184.0061 17.635434 +199.0058 57.377741 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +65.0146 0.820423 +66.0099 1.669148 +82.0412 1.862846 +107.0365 6.006843 +109.0523 1.166669 +125.0468 0.459822 +139.0627 100 +187.9481 1.81068 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.0148 0.324091 +122.0368 0.367919 +124.051 0.361477 +139.0394 0.352392 +154.0626 100 +164.0831 1.370297 +182.9876 0.951698 +210.0341 0.70874 +228.0453 7.023393 +254.0245 1.64366 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +142.0725 0.58299 +184.1193 6.643477 +226.1663 100 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +65.0147 5.450979 +66.0098 9.991015 +82.0411 5.840575 +107.0363 24.568577 +125.0473 2.499649 +139.0627 100 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +83.0239 24.146236 +98.0061 4.485252 +106.0651 26.381154 +139.0503 13.948713 +141.9956 4.15771 +156.0766 12.505481 +157.0606 23.597553 +182.0558 100 +231.0874 7.359837 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 1.647717 +57.0446 1.989493 +84.0556 0.200622 +85.0396 1.946229 +100.0504 1.337064 +141.077 100 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 19.048151 +57.0446 100 +58.0286 27.102669 +68.0242 19.667724 +83.0239 4.391457 +84.0554 5.842342 +85.0395 23.041539 +100.0504 41.710274 +141.0771 75.714856 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +122.0366 0.261298 +139.0387 0.347303 +146.0725 0.19035 +147.0566 0.438687 +154.0623 28.333411 +162.0676 0.450374 +164.083 1.976566 +179.0577 0.700437 +182.987 1.432926 +210.0343 3.631406 +211.0182 0.86265 +228.0448 100 +254.024 83.373469 +302.1262 1.562814 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04913600002964813 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.0234 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +65.0147 18.410545 +66.01 32.712206 +82.041 9.351788 +107.0362 97.097055 +139.0625 100 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +106.065 12.113878 +156.0765 4.293323 +181.0713 2.009253 +182.0558 100 +251.0154 6.729181 +325.096 24.993735 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0244 0.141749 +110.0713 0.200793 +116.0276 0.160369 +152.1184 0.655551 +158.0496 25.49588 +185.0732 0.194154 +194.1399 0.168199 +200.0967 100 +242.1435 9.237452 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +57.0447 0.260514 +68.0243 1.670073 +75.0553 0.274457 +86.0349 0.870675 +100.0505 2.290167 +110.0713 0.984341 +142.0724 30.484143 +152.0932 0.130278 +152.1183 0.617155 +184.1193 72.94976 +226.1662 100 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +57.0447 8.037292 +58.0287 0.844467 +68.0243 10.176767 +69.0083 0.713521 +75.0553 5.26416 +82.04 2.121034 +83.024 0.974806 +85.0509 0.93959 +86.035 28.667504 +99.0666 4.340971 +100.0506 27.155364 +110.0461 1.098185 +110.0716 0.387878 +125.0455 0.225768 +142.0724 100 +152.0931 0.191074 +184.1192 18.836677 +226.1659 1.262329 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0494 0.358716 +57.0445 0.35276 +85.0395 0.22737 +100.0505 0.162729 +141.077 100 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +56.0493 0.122634 +57.0447 0.178771 +141.077 100 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +77.0386 1.327221 +130.0394 0.874065 +135.0439 19.538882 +142.9961 3.02565 +165.9954 1.618566 +184.006 10.072705 +199.0058 100 +216.0323 3.776221 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +86.035 0.255941 +100.0506 0.148392 +110.0713 0.187797 +128.0818 0.101219 +142.0724 19.107576 +152.1182 0.656768 +184.1193 100 +226.1661 1.70654 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0243 12.637547 +74.0059 1.128078 +85.0509 3.514676 +85.076 0.279991 +91.0325 2.262305 +110.0461 2.134766 +110.0713 1.588639 +116.0277 10.386209 +127.0978 0.333448 +128.0568 0.180255 +152.0931 1.291034 +152.1182 0.499644 +158.0496 100 +200.0965 36.773445 +242.1434 11.292781 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +83.0239 3.37655 +106.065 17.610748 +139.0501 2.244588 +141.9954 3.598792 +156.0767 7.155771 +157.0604 2.939148 +181.0721 1.987061 +182.0558 100 +217.0716 2.312388 +231.0871 2.41381 +325.0968 3.73513 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +65.0146 14.931917 +65.9985 24.517925 +93.0458 29.070886 +94.0303 6.666667 +107.0126 10.00928 +109.0174 6.947143 +122.0364 20.553188 +154.0625 100 +157.0081 28.374335 +157.9919 12.218435 +164.0341 6.502093 +186.0226 5.631309 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +142.0032 0.496362 +142.9961 1.670366 +199.0058 100 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +141.0771 0.844026 +167.0564 100 +199.0057 1.652618 +350.0551 4.230167 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +53.0385 23.154092 +77.0385 86.013007 +79.0541 12.434838 +92.0255 46.149785 +92.0494 13.250027 +95.0491 10.622873 +105.0336 7.460456 +105.0446 42.392598 +120.0204 14.175285 +120.0442 21.866776 +130.0399 100 +135.0439 83.486705 + +# SampleName = 2-Aminosulfonyl-benzoic acid methyl ester +# InChI = InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) +# InChIKey = VSOOBQALJVLTBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0047679999681804475 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0325 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100001100000001000100000100001000011101000100000100010001010101100101101111111000000000000000000000000000 +53.0385 22.948857 +65.0386 8.298242 +77.0386 87.482879 +78.0339 9.376733 +79.0542 6.595465 +92.0256 68.093524 +92.0494 12.24573 +95.049 12.23724 +102.0338 11.101867 +105.0333 6.780261 +105.0447 43.564992 +120.0204 6.210027 +120.0441 9.447765 +130.0399 100 +135.0441 20.308803 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +53.0385 4.957036 +56.0494 33.214885 +57.0447 4.428211 +58.0287 28.514134 +69.0083 50.262254 +77.0386 100 +79.0543 8.56534 +83.024 39.752047 +90.0338 40.434033 +92.0256 41.957262 +95.0491 11.649899 +105.0335 5.41779 +105.0447 31.720104 +120.0204 7.098244 +130.0399 5.982174 +135.044 39.45944 +167.0563 25.144335 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +141.0771 3.890789 +167.0565 100 +199.0059 4.107243 +350.0548 2.686777 +382.0817 38.583916 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +53.0386 4.421398 +56.0494 39.106029 +57.0448 5.201641 +58.0287 27.437222 +69.0083 30.277207 +77.0386 57.667025 +79.0542 12.633751 +83.024 42.282761 +90.0338 15.609348 +92.0257 13.537315 +95.049 7.481832 +100.0504 2.310881 +105.0334 4.700347 +105.0447 16.489737 +107.0494 1.890069 +120.0204 10.562421 +120.044 6.000565 +130.0398 6.406417 +135.044 95.02576 +141.0771 18.649766 +146.0236 9.367477 +167.0563 100 +199.0057 3.794465 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +69.008 0.327984 +83.0237 0.25044 +141.077 3.632785 +167.0564 100 +199.0058 3.907845 +350.0554 3.347929 +382.0815 35.668796 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +139.0629 100 +181.9917 2.711643 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +107.0367 0.379077 +139.0629 100 +181.9921 6.611797 +380.0677 13.872112 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +65.0146 3.835592 +66.0098 10.647679 +82.0412 6.919221 +107.0365 32.560286 +109.052 2.991731 +124.0395 1.459816 +125.0474 2.786615 +139.0627 100 +181.992 2.401558 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +158.0498 1.141989 +200.0965 9.638534 +227.1205 0.187703 +242.1436 100 + +# SampleName = 2-Methyl-4-amino-6-methoxy-s-triazine +# InChI = InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9) +# InChIKey = NXFQWRWXEYTOTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013124000020070525 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0771 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000110000100000000000000000000000000000001011010000000000001000110000000100010100001011110001100010100010000110000111100001110110111000000000000000000000000000 +141.0771 100 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +139.0628 100 +181.9917 4.866064 +214.0182 0.595292 +380.0672 11.17415 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +141.0771 6.128295 +167.0564 100 +204.9622 1.924067 +221.9891 0.283668 +356.0106 0.417598 +388.0381 50.713205 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +122.0364 0.412416 +139.0392 0.41946 +146.0725 0.264406 +147.0566 0.789493 +149.0596 0.278668 +154.0625 29.342485 +162.0676 1.22176 +164.0833 3.593343 +179.0575 1.150215 +182.9872 2.52862 +210.0345 6.824683 +211.0186 1.855029 +228.045 100 +254.0242 87.119877 +302.1257 2.725771 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +65.9985 74.083875 +93.0461 100 +94.03 30.907008 +122.0362 66.233682 +139.0388 32.020396 +154.0626 74.30978 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +57.0447 28.882633 +58.0287 4.030865 +68.0243 26.560153 +69.0083 4.680152 +74.0712 0.65385 +75.0553 12.45471 +82.04 6.040249 +83.024 4.143828 +85.0509 2.931361 +86.0349 68.759146 +99.0665 8.57624 +100.0506 67.972997 +110.0461 2.535867 +125.0459 0.336426 +142.0724 100 +184.1193 5.190269 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +158.049 0.342815 +242.1437 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +131.941 1.632438 +158.9766 1.809897 +174.9467 4.461985 +194.9532 100 +216.983 1.048118 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0243 90.588778 +74.0059 24.789333 +85.0509 45.932569 +91.0325 14.693919 +110.0461 20.118434 +116.0277 55.711913 +143.0264 1.063616 +158.0495 100 +200.0973 2.619772 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +136.0393 8.99232 +154.0497 2.360401 +182.0813 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +125.0151 6.746117 +128.0706 0.446795 +240.0787 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +63.0229 0.290975 +65.0386 0.207777 +89.0386 9.165411 +90.0464 2.348265 +98.9996 4.669463 +125.0153 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +89.0384 0.23405 +100.0758 0.464609 +114.0546 0.239981 +125.0153 100 +128.0705 1.307884 +240.0787 86.815856 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +180.9734 1.073589 +196.968 5.551 +208.968 9.478978 +236.9626 24.712598 +254.9732 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +172.9922 1.25855 +174.9467 0.904089 +188.9624 0.866541 +194.9533 100 +216.9816 1.827173 +232.9524 1.676481 +252.9592 1.429762 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +90.9744 61.867862 +106.9448 27.439587 +110.0274 11.043551 +115.9896 9.55207 +117.9854 20.518401 +124.9354 50.608851 +124.9899 11.644572 +125.9977 20.724681 +133.9557 64.003024 +143.9883 37.889138 +144.9962 35.251775 +146.004 100 +151.9463 92.479412 +160.9666 38.804979 +163.0067 72.105192 +178.9571 67.279747 +178.9772 39.218079 +180.9728 73.059373 +196.9676 72.072792 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +95.005 93.920658 +131.9412 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +131.9411 13.97226 +158.9763 11.483983 +174.947 13.656356 +194.9532 100 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +55.0541 1.431941 +56.0494 1.562571 +57.0698 7.610616 +58.065 0.949325 +59.049 1.66763 +70.0651 3.01584 +72.0808 0.802641 +79.0543 2.668542 +81.0698 2.203074 +91.0542 14.94946 +93.0701 1.299903 +98.0964 23.722595 +104.0619 3.954301 +105.0699 44.975799 +107.0855 7.896816 +115.0541 1.105382 +116.1069 3.673739 +117.0698 58.346926 +119.0855 57.539898 +130.1228 2.735212 +131.0855 6.127424 +132.0933 100 +145.1009 3.000078 +146.109 1.665748 +147.1168 57.214063 +159.1173 1.378667 +161.1324 1.033362 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +57.0697 0.796133 +72.0804 0.300066 +91.0538 0.343653 +98.0964 3.447395 +102.091 0.207106 +116.1069 7.904907 +119.086 0.232201 +130.1226 9.877593 +132.0928 0.201426 +147.1168 18.448404 +161.1325 0.308466 +189.1637 2.752039 +248.2007 0.850037 +262.2169 0.176665 +304.2632 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +172.992 0.398998 +194.9535 98.084485 +216.982 3.760824 +232.9527 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +95.0052 100 +157.9684 82.490837 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +121.0284 0.149807 +146.0209 0.143087 +238.0462 0.628776 +254.0786 1.459513 +255.05 2.449648 +256.0578 2.817038 +282.0737 100 +310.0694 0.327822 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +91.0541 2.706398 +103.0543 1.037629 +105.0698 14.336372 +107.0854 1.50899 +117.0576 1.810071 +118.065 3.874557 +119.0731 0.638007 +119.0854 3.453154 +120.0806 1.098831 +121.0886 3.228258 +130.065 6.854398 +131.0729 4.360489 +132.0807 33.828396 +133.0885 22.115322 +134.0964 42.820818 +135.1045 0.620272 +144.0809 5.018336 +145.0886 36.838261 +146.0964 10.55617 +147.1047 1.346248 +148.112 36.391139 +150.0912 4.822618 +158.0962 1.491773 +159.1048 0.599856 +160.1121 100 +161.1196 1.042851 +162.1277 21.623698 +164.107 3.316544 +192.1381 5.242409 +220.1331 1.874354 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +111.0444 0.347949 +136.0392 8.166897 +154.0497 1.906717 +182.0812 100 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +65.0386 1.849119 +91.0542 39.747903 +93.0333 0.829604 +119.0491 7.846637 +121.0285 2.311225 +121.0643 0.408332 +147.0285 0.629515 +164.0316 2.15508 +179.0186 1.343013 +213.0788 1.060417 +226.0838 1.817836 +227.0551 11.294489 +236.0673 1.376085 +238.0472 25.748889 +239.0555 0.472933 +254.0424 21.954957 +254.0786 44.405809 +255.05 40.260697 +256.0577 31.312877 +264.0627 0.901385 +282.0735 100 +328.0785 9.22903 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +148.112 1.079181 +160.112 2.53008 +162.1272 0.227394 +192.1383 9.763435 +220.1333 43.785515 +248.1282 49.495368 +252.1597 0.269047 +280.1544 100 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +77.0384 2.207872 +79.0542 6.743751 +91.0542 13.640535 +103.0544 4.533577 +105.0699 43.96254 +106.0654 1.743937 +106.0778 4.039243 +107.0854 2.031871 +115.0542 2.546296 +117.0574 8.383921 +117.0696 3.127668 +118.0651 13.678703 +119.0853 7.098021 +120.0806 8.555426 +121.0885 4.133998 +130.065 31.01941 +131.0729 10.506356 +132.0807 100 +133.0886 27.928652 +133.1005 2.278003 +134.0964 76.58147 +135.0685 2.454041 +144.0806 24.386296 +145.0887 59.35086 +146.0962 14.1362 +148.1121 38.342663 +149.0836 2.472118 +150.0911 6.440097 +160.112 66.758921 +162.128 14.973993 +164.1068 3.262443 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +121.0883 0.339056 +132.0809 0.814113 +133.0886 3.104455 +134.0963 5.070654 +145.0888 1.362999 +146.0963 4.589859 +148.112 15.265727 +158.0964 0.323991 +160.1121 69.48847 +162.1277 10.880728 +165.1146 3.874883 +188.1071 1.147526 +192.1383 100 +208.1327 0.42923 +220.1331 26.083194 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +108.0216 100 +138.0351 9.689798 +142.011 5.324024 +158.0409 13.957977 +162.0172 28.164927 +178.0474 13.357318 +186.0357 5.476089 +206.0425 13.168534 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +71.0136 1.245231 +108.0214 3.861344 +178.0477 0.95075 +199.0244 2.496745 +206.0419 4.398374 +226.048 25.646353 +234.0376 1.206856 +253.0359 2.804834 +254.0432 100 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +108.0216 100 +158.0414 10.92194 +160.0376 3.577602 +162.0172 24.493666 +164.0317 3.468782 +166.0301 3.529889 +170.0412 2.722066 +178.0474 20.748184 +184.0385 3.457973 +186.0356 9.826434 +190.0467 2.2292 +198.0538 8.241203 +206.042 37.301031 +210.0535 2.621019 +212.0328 5.628685 +226.0483 13.708185 +253.0351 17.936157 +254.0292 3.145878 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +71.0138 1.077621 +226.0483 1.638466 +254.0433 100 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +71.0138 1.304021 +108.0216 3.389679 +198.0528 1.242366 +199.025 2.408558 +206.0419 3.34338 +210.0534 2.455824 +212.0327 3.859071 +226.0483 24.649118 +234.0375 1.56054 +253.0357 2.516379 +254.0433 100 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +71.0138 1.192719 +226.0488 1.884071 +254.0433 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +144.9963 4.619403 +146.0041 4.171679 +151.9469 1.570966 +160.9666 7.750059 +163.0067 6.784488 +172.9906 1.734173 +178.9572 6.22748 +178.9771 6.972845 +180.9729 100 +196.9678 22.811405 +208.9677 13.834358 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +92.0491 1.347935 +108.0444 3.262476 +136.0392 100 +154.0498 55.381711 +164.0704 3.230421 +182.081 54.112506 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +328.079 100 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +148.1121 0.112869 +192.1383 1.160971 +220.1332 35.647667 +248.1281 100 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +91.0541 1.998592 +119.0492 0.643079 +238.0468 0.897475 +254.0428 1.045224 +254.0783 6.10363 +255.05 9.696484 +256.0578 6.618756 +282.0735 78.65681 +328.0788 100 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +136.0393 53.681673 +154.0499 17.865969 +182.0811 100 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +93.0337 1.90433 +108.0444 14.566208 +121.04 1.278394 +136.0393 100 +154.0499 42.497479 +182.081 3.906307 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +65.0386 15.431283 +91.0543 78.615666 +92.0255 1.548928 +93.0335 5.770997 +94.0412 0.942834 +111.0445 1.181537 +119.0491 9.699435 +121.0284 2.907903 +121.0648 1.126298 +141.0568 1.006397 +146.0212 1.334774 +147.029 7.565755 +148.0368 0.794251 +158.06 1.518335 +163.024 2.295377 +164.0317 12.888029 +179.0189 14.46954 +186.0528 1.933123 +198.0522 3.35906 +199.0608 0.796395 +210.0517 1.007633 +211.0601 2.067684 +213.0791 1.644938 +218.0408 2.28037 +226.0473 3.468454 +226.0838 2.988848 +227.0551 62.52732 +235.0612 0.86608 +236.0675 3.311875 +238.0473 100 +240.0609 0.926804 +254.0423 62.826069 +254.0785 26.496916 +255.0502 19.173726 +256.0578 38.665612 +264.0617 1.034595 +282.0736 18.104018 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +56.0495 8.903478 +57.0447 1.012595 +58.0287 4.082497 +69.0084 5.442824 +77.0386 6.346063 +79.0542 1.71949 +83.0241 11.088236 +90.0339 1.993381 +95.0492 0.83714 +100.0509 0.694515 +105.0332 0.753822 +105.0448 2.10354 +107.0494 0.850268 +120.0205 1.251592 +120.0447 1.171068 +130.04 0.829325 +135.0442 40.422074 +141.0771 13.294614 +146.0236 3.757023 +167.0565 100 +184.007 1.685327 +199.0059 11.192753 +209.9856 3.303623 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +133.0883 0.317166 +134.096 0.73212 +146.0961 0.524802 +148.112 10.435159 +160.112 19.639374 +162.1275 1.633724 +165.1149 1.912898 +188.1068 0.938326 +192.1384 100 +208.1329 0.740553 +220.1333 93.545251 +248.1278 11.453044 +252.1584 0.596365 +280.1541 5.173251 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +141.0771 1.282118 +167.0564 100 +199.0058 2.292736 +350.0551 5.215673 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +304.2634 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +188.9623 0.769363 +194.9532 100 +216.9822 2.897508 +232.9524 16.884225 +252.9585 36.02813 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +56.0493 0.267354 +69.0081 0.30891 +135.0438 0.568349 +141.0771 8.322349 +167.0564 100 +184.0065 0.43421 +199.0059 16.135352 +209.9853 1.413318 +382.0824 0.224837 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +56.0494 1.731774 +57.0448 0.232566 +58.0287 0.472432 +77.0383 0.417347 +83.0241 1.554942 +135.044 12.475643 +141.0771 10.923699 +146.0234 0.465671 +167.0563 100 +184.0059 0.82363 +199.0058 19.798887 +209.9855 3.893112 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +80.0493 3.677699 +81.0334 2.118951 +93.0335 6.729824 +108.0443 34.770568 +110.06 7.248162 +111.0439 2.19656 +121.0396 5.056229 +136.0392 100 +154.0498 15.823962 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +53.0385 8.33311 +56.0495 39.223865 +57.0448 8.57428 +58.0288 40.787294 +69.0084 65.158105 +77.0386 100 +79.0543 11.732087 +83.0241 43.203385 +90.0339 33.989019 +92.0257 48.661089 +95.0491 10.384341 +105.0335 6.861031 +105.0447 29.970946 +120.0207 9.404882 +130.0402 10.434995 +135.044 40.685343 +141.0777 7.296786 +146.0225 3.632436 +167.0566 20.85157 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +105.0698 2.206294 +118.0649 1.043148 +119.0853 1.206158 +121.089 1.111401 +130.065 0.913128 +132.0807 6.732966 +133.0885 10.596111 +134.0963 18.647644 +144.0805 0.869587 +145.0884 10.191034 +146.0963 9.277747 +148.112 22.754414 +150.0912 1.994223 +160.112 100 +162.1276 22.782222 +164.1068 0.75135 +165.1145 1.726216 +192.1382 28.508604 +220.1325 5.59184 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +63.0229 4.704796 +64.0308 5.607513 +65.0386 83.866008 +75.0229 5.516807 +77.0385 3.791409 +78.0338 1.699961 +81.0335 4.434912 +91.0542 95.306495 +92.0256 11.811004 +93.0335 4.451912 +94.0413 11.380182 +103.0542 3.64077 +104.013 3.983244 +109.0284 4.611609 +110.0363 5.1211 +120.0442 2.258962 +121.0396 5.586542 +126.0149 6.64635 +127.0227 12.92665 +130.0651 11.70789 +131.0491 32.286596 +133.0448 3.107205 +140.0494 5.025307 +141.0573 52.629914 +144.0253 1.95967 +145.0333 4.056702 +146.0212 32.224926 +147.029 40.701898 +151.0351 2.000866 +152.0431 4.299908 +158.06 30.638999 +159.0479 2.548328 +163.0239 7.518914 +164.0318 90.836095 +167.0727 2.678493 +168.0444 15.806532 +169.052 7.26181 +177.0585 1.911401 +178.0461 1.657276 +179.0188 66.46598 +180.0381 13.814476 +185.0447 3.840422 +186.052 2.200891 +187.0431 2.628859 +188.0506 10.1407 +190.0462 21.370987 +191.0419 2.89167 +198.0524 28.080868 +199.0365 3.375849 +206.0409 2.782848 +207.049 6.302511 +208.0569 5.216273 +209.0446 8.147899 +210.0523 8.879875 +211.0602 5.848733 +218.0411 27.281391 +226.0474 15.565435 +227.0552 49.905261 +235.0599 3.035609 +238.0472 64.859952 +254.0422 100 +256.0572 2.026428 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +56.0494 0.74391 +57.0698 6.014944 +59.0492 0.892299 +70.0652 1.840011 +72.0807 1.056807 +79.0546 0.577239 +81.0701 0.944903 +86.0964 0.552758 +88.0755 0.566803 +91.0543 5.027413 +93.0701 0.645373 +98.0965 27.625715 +102.0913 0.917405 +105.0699 22.063656 +107.0855 3.272832 +112.1116 0.489164 +116.107 6.683696 +117.0699 8.083686 +119.0856 27.254552 +130.1227 8.7861 +131.0856 0.972468 +132.0934 34.638137 +145.1017 1.891579 +146.1096 0.694166 +147.1169 100 +159.1172 0.693885 +161.1322 2.469059 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +304.2634 100 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +65.0385 63.214194 +80.0494 23.99417 +81.0334 25.087995 +92.0494 9.103797 +93.0334 61.530071 +108.0443 100 +110.06 29.415934 +111.044 27.155568 +121.0396 71.160921 +136.0393 52.317197 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +139.0627 100 +181.992 67.480643 +214.0182 22.304922 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +57.0698 0.905136 +91.0542 0.289783 +98.0964 3.254882 +100.1118 0.108486 +102.0912 0.130549 +105.0698 0.250002 +112.112 0.204678 +114.0915 0.157621 +116.107 8.162913 +117.0697 0.110479 +119.0852 0.172573 +130.1226 9.195963 +133.1013 0.136877 +147.1168 17.99196 +161.1322 0.500886 +189.1637 2.235763 +248.2003 0.464867 +304.2634 100 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +82.0411 0.485035 +107.0366 1.241833 +109.0524 0.409739 +139.0628 100 +181.9921 2.259377 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +56.0494 0.415739 +57.0698 4.367003 +58.065 0.547422 +59.0491 0.405371 +70.0651 0.92938 +72.0807 1.030794 +81.0698 0.684421 +86.0964 0.569271 +88.0756 0.599172 +91.0542 2.138116 +98.0964 23.475657 +100.1121 0.293804 +102.0914 1.088065 +105.0699 5.777368 +107.0856 1.02539 +112.1122 0.711877 +114.0914 0.343383 +116.107 18.354621 +117.0698 0.785026 +119.0855 6.705882 +130.1226 22.318634 +131.0856 0.513908 +132.0933 4.343788 +145.101 0.301101 +147.1168 100 +161.1324 3.125985 +189.1636 2.558802 +248.201 0.597998 +304.2644 31.213397 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +131.9413 2.792615 +158.9761 2.838656 +174.9469 5.43254 +194.9533 100 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +78.0337 4.696895 +83.0237 2.24943 +106.0286 35.344251 +156.0765 10.067625 +157.0613 2.117169 +182.0559 100 +213.0329 16.327049 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +147.1172 0.266201 +304.2634 100 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +162.016 0.283385 +253.0363 0.24457 +254.0434 100 +282.0748 1.442865 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02270400000270456 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0936 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.0146 2.813622 +65.9984 1.639459 +93.0455 0.534583 +94.0302 0.690209 +107.0128 0.753713 +122.0362 3.448956 +124.0519 0.826832 +139.0389 2.793425 +147.056 0.666387 +149.0596 0.526068 +154.0625 100 +182.9871 0.992718 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02820000003112 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.067 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +65.0145 14.054495 +66.0099 50.53106 +107.0364 100 +125.0473 15.399089 +139.0628 93.175603 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +65.9983 31.516844 +131.9411 91.458065 +157.9687 37.339162 +194.9534 100 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +78.0337 17.704304 +83.0239 23.292256 +106.0286 84.419087 +139.0502 12.909078 +156.0764 10.213251 +157.0607 33.223552 +182.0559 100 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +83.0238 3.17785 +106.0651 19.064174 +141.9957 3.595241 +156.0766 8.661425 +157.0608 2.750592 +181.0729 1.147039 +182.0559 100 +231.0874 2.409601 +325.0976 4.905191 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +57.0447 2.372993 +58.0286 0.2424 +68.0243 6.285642 +69.0083 0.344363 +75.0553 2.77491 +82.04 0.451557 +83.0237 0.172744 +86.0349 10.576012 +99.0665 1.300354 +100.0505 13.406584 +110.0462 0.421371 +110.0712 0.866516 +142.0723 100 +152.0935 0.220025 +152.1182 0.511675 +184.1193 72.952845 +226.1663 24.691099 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +108.0215 78.63609 +150.0347 7.459272 +160.0374 4.022974 +162.0172 13.548997 +170.0416 4.262609 +178.0474 8.137562 +184.0377 7.768249 +190.0474 6.587272 +198.0535 29.68665 +199.025 18.800485 +200.032 4.559626 +206.0421 77.995629 +210.0536 16.5669 +212.0328 18.484622 +226.0484 100 +234.0368 11.496927 +253.0352 32.869942 +254.0433 86.467666 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015883999992638564 +# MSLevel = MS2 +# IonizedPrecursorMass = 432.0642 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +182.0558 80.852325 +251.0152 9.836519 +325.0961 83.501729 +432.0637 100 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +65.0386 12.421596 +80.0494 15.300849 +81.0336 7.978904 +93.0334 24.306093 +108.0444 65.913217 +110.0601 16.278592 +111.0439 8.87284 +121.0395 30.800094 +136.0393 100 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +57.0446 2.556774 +58.0287 0.503957 +68.0243 6.819984 +69.0085 0.311226 +75.0553 2.330224 +82.0399 0.474314 +86.0349 10.766162 +99.0663 1.430426 +100.0506 12.269108 +110.0715 0.915375 +142.0724 100 +152.093 0.310685 +152.118 0.272047 +184.1193 70.646249 +226.166 21.339103 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +71.014 5.379476 +108.0216 80.769328 +150.0356 5.142427 +162.0171 12.082726 +170.0407 4.529691 +178.047 14.714697 +186.0367 6.159373 +190.0476 7.908062 +198.0534 27.06154 +199.0251 21.107347 +200.0329 6.441106 +206.0421 85.537247 +210.0539 15.380131 +212.032 18.728906 +226.0482 100 +234.0361 13.050982 +253.0355 36.698596 +254.0431 93.78272 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +56.0494 0.936295 +57.0698 6.020901 +58.0651 0.541839 +59.0491 0.916118 +70.0651 1.586955 +72.0807 0.534742 +79.054 0.605623 +81.0699 1.443324 +86.0966 0.460895 +88.0757 0.685272 +91.0542 5.233002 +93.0698 0.556349 +98.0964 29.380049 +102.0914 1.134547 +104.0622 0.411125 +105.0699 22.562937 +107.0855 4.199028 +112.1122 0.525757 +116.107 7.471951 +117.0698 9.402057 +119.0855 29.863988 +130.1226 9.688624 +131.0852 1.682742 +132.0933 34.977076 +145.1011 1.696651 +146.1088 0.409847 +147.1168 100 +159.1167 0.690522 +161.1324 2.701798 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +178.9574 1.479338 +180.9729 100 +196.9678 18.154012 +208.9678 78.745726 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +148.1119 1.221401 +160.1118 1.81172 +192.1383 9.644485 +220.1332 42.960423 +248.1279 49.450204 +280.1542 100 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +91.0541 2.465155 +105.0698 12.69629 +106.0775 1.002076 +107.085 1.133101 +117.0568 2.489531 +117.0694 0.969317 +118.0649 4.74539 +119.0724 1.117239 +119.0855 5.253506 +120.0809 2.216517 +121.0883 3.005756 +128.0617 0.964711 +130.0651 7.31968 +131.073 4.542151 +132.0807 34.32961 +133.0885 22.527324 +134.0963 39.772359 +144.0803 4.981783 +145.0886 34.287442 +146.0962 12.020482 +147.1047 2.390548 +148.1119 31.882898 +150.0913 4.244423 +158.0963 1.27523 +159.1039 1.012286 +160.112 100 +161.1195 0.943142 +162.1276 23.621459 +164.1066 3.184092 +192.138 4.805642 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +121.0284 0.203271 +164.0321 0.164042 +238.047 0.405181 +254.0422 0.127819 +254.0785 1.254513 +255.0499 2.197139 +256.0577 2.73011 +282.0735 100 +310.0675 0.175627 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +89.0387 0.340337 +98.9997 0.163273 +125.0153 100 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0243 12.794023 +74.0058 1.107627 +85.0509 4.301577 +85.076 0.251452 +91.0324 2.55949 +110.0461 2.470223 +110.0713 1.433805 +116.0277 10.417275 +127.0979 0.392468 +143.0264 0.230885 +152.0931 1.394924 +152.1185 0.602918 +158.0497 100 +200.0965 39.061254 +242.143 10.483969 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +55.0541 0.762619 +56.0494 1.937267 +57.0698 8.497997 +58.0651 0.899098 +59.0491 1.299862 +70.0651 2.932538 +72.0807 0.645322 +79.0542 2.459812 +81.0698 1.476874 +88.0756 0.420337 +91.0542 13.453906 +93.0697 1.059461 +98.0964 19.917005 +102.0914 0.845472 +104.062 3.346849 +105.0699 43.522091 +107.0854 7.615522 +115.0541 0.923403 +116.1069 1.966502 +117.0698 62.072226 +119.0855 55.436022 +130.1226 2.331655 +131.0855 4.480951 +132.0933 100 +145.1011 2.368864 +146.1089 1.607586 +147.1168 60.743094 +159.1168 1.517163 +161.1325 1.350727 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +73.0648 0.339987 +89.0385 0.130577 +100.0757 2.428613 +114.055 0.775854 +125.0153 100 +128.0706 16.356202 +140.0262 1.716208 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +133.0886 0.444796 +134.0965 0.581769 +146.0965 0.429299 +148.1121 9.620902 +160.1121 19.781284 +162.1277 1.744013 +165.1148 2.259752 +188.107 1.107806 +192.1384 100 +208.1331 0.75053 +220.1333 94.653722 +248.1279 10.884397 +252.1595 0.436898 +280.1534 4.919283 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +64.0308 1.784589 +65.0386 37.74112 +75.0231 1.423747 +77.0384 1.121249 +81.0336 1.219342 +91.0543 76.855861 +92.0257 6.245805 +93.0335 5.959638 +94.0414 3.287633 +109.0287 1.683568 +110.0362 1.488048 +111.0439 2.902499 +119.0492 4.281976 +121.0284 2.278961 +121.0396 2.79059 +121.0645 1.532575 +131.0491 5.102164 +141.0573 13.760512 +142.0419 0.893116 +144.026 1.166033 +146.0212 7.148474 +147.029 16.414285 +152.0439 1.106714 +158.0601 11.410831 +163.024 6.006938 +164.0318 36.202536 +167.0725 1.574791 +168.0446 2.074505 +169.0524 3.18692 +179.0189 31.037715 +180.0381 2.851295 +185.0453 1.409419 +188.0507 3.432001 +190.0462 7.41194 +191.041 1.489897 +198.0524 11.07649 +199.0596 1.423183 +207.0493 3.069978 +208.0564 2.632356 +209.0448 2.24337 +210.0523 5.987114 +211.0607 3.509397 +218.0412 16.289382 +226.0473 5.89015 +227.0552 69.461896 +236.068 1.843445 +238.0474 100 +254.0423 76.795053 +256.0578 13.955211 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +65.0386 15.205866 +91.0542 76.767912 +92.0255 1.329374 +93.0335 6.25919 +94.0413 0.945032 +109.0283 0.970614 +111.044 2.348891 +119.0491 9.731111 +121.0285 2.809477 +121.0648 1.158372 +141.0572 1.476121 +146.0214 1.305298 +147.0289 7.798064 +158.0601 1.924508 +163.0238 2.850452 +164.0318 13.464272 +167.0725 1.224821 +179.0189 14.273177 +186.0526 1.210469 +190.0465 0.784471 +198.0525 2.631084 +210.0524 1.668184 +211.0601 2.207777 +213.0782 1.719564 +218.0409 2.818483 +226.0472 2.581283 +226.0834 2.718343 +227.0552 63.715573 +236.0682 3.81798 +238.0474 100 +239.0553 1.153026 +254.0423 67.083623 +254.0784 23.532257 +255.05 18.998013 +256.0578 39.270289 +264.0624 1.49198 +282.0735 22.258102 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +121.0887 0.41119 +132.0808 0.549127 +133.0885 3.130708 +134.0963 4.978735 +145.0884 1.363861 +146.0963 4.398738 +148.112 15.245528 +150.0911 0.584773 +160.1121 71.792224 +162.1276 10.697397 +164.1069 0.268667 +165.1147 4.215006 +188.107 0.947861 +192.1383 100 +208.1336 0.264163 +220.133 25.412527 +248.1292 0.839098 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0385 0.932428 +80.0495 0.148613 +92.0494 8.880036 +93.0572 1.876209 +107.0603 2.11662 +117.0447 0.23838 +133.0636 0.400094 +134.0712 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0385 4.829277 +80.0494 1.183016 +92.0494 27.378942 +93.0572 5.467979 +107.0603 6.043261 +110.06 0.149145 +117.0446 0.538406 +133.0633 0.78991 +134.0712 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0384 0.182044 +92.0494 0.966878 +93.0573 0.225053 +107.0603 0.181214 +134.0712 100 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +105.0698 2.04372 +107.0856 0.724507 +118.0649 0.627275 +119.0856 1.090228 +121.0885 1.584629 +130.0651 1.12814 +131.0728 1.469682 +132.0807 6.464887 +133.0886 10.973352 +134.0964 19.325356 +135.1047 0.502246 +144.0809 0.787189 +145.0886 9.339331 +146.0964 9.772017 +147.1041 0.558254 +148.112 21.63957 +150.0913 1.976676 +158.0966 0.476244 +160.1121 100 +162.1277 19.511244 +164.1068 1.228422 +165.1147 1.812496 +192.1381 24.819541 +220.1332 5.296273 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0567 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +179.0713 2.842326 +223.0614 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0567 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0568 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0567 100 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +71.0138 1.836793 +226.0473 0.699437 +254.0432 100 +282.0739 0.862575 +326.0643 81.601655 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +93.0574 0.175017 +106.0648 0.102305 +108.0808 0.503874 +133.076 0.400092 +144.0806 0.268785 +159.0918 0.107225 +184.0866 0.186552 +185.1074 0.446538 +209.1077 0.293975 +210.1024 0.264867 +211.1106 0.170685 +226.1339 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0567 100 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +72.0444 2.63517 +72.0808 24.222472 +77.0386 1.431261 +92.0494 4.37131 +100.0757 13.592467 +118.0863 100 +120.0444 65.437267 +138.0549 1.230842 +164.0706 6.34195 +192.0655 10.162363 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +226.1342 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0565 100 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +55.0178 4.597003 +65.0386 3.491221 +72.0808 100 +77.0386 34.550317 +92.0495 43.477299 +95.0491 2.852908 +100.0756 7.883637 +105.0447 13.100161 +118.0863 2.44343 +120.0444 27.287616 +192.0657 2.04062 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +55.0178 2.564625 +65.0386 2.581457 +72.0444 6.168189 +72.0808 100 +77.0386 17.95673 +92.0495 34.856529 +95.0491 3.918075 +100.0757 15.882118 +105.0448 4.642067 +118.0863 14.825042 +120.0444 55.765673 +192.0649 2.614541 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0568 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +69.0335 100 +71.0128 1.054864 +79.0543 0.253823 +81.0334 0.275449 +81.0699 0.259384 +83.0493 0.764962 +85.0284 18.591254 +93.0336 0.48561 +95.0128 2.182705 +97.0284 2.880378 +99.0077 2.904765 +107.0492 3.529383 +109.0285 1.195283 +109.065 0.385869 +111.0441 66.328495 +113.0234 25.209799 +121.0284 0.37156 +121.0393 0.434988 +123.0077 9.376309 +123.0442 0.638627 +129.0547 1.650757 +133.0646 1.076759 +137.0234 9.535636 +137.0601 1.227541 +139.039 6.704658 +141.0183 17.268638 +151.0753 1.230363 +155.034 4.970073 +157.0496 9.845835 +159.0288 3.335624 +161.0594 1.395569 +165.0183 53.500415 +179.0704 7.901356 +183.0289 26.509533 +197.0445 0.457304 +197.0809 1.438003 +201.0392 1.656802 +207.0651 5.315874 +225.0769 20.208651 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0444 0.44365 +62.06 1.736486 +88.0391 0.355359 +132.9606 0.200541 +159.9715 5.081913 +160.9792 0.569013 +182.0241 6.183846 +187.9665 0.353654 +216.992 0.196587 +218.0004 0.224246 +249.0193 100 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +55.0177 0.951931 +65.0385 1.861779 +72.0443 8.244069 +72.0808 100 +77.0386 8.339453 +92.0495 27.476964 +100.0757 27.162846 +105.0448 1.986989 +118.0862 47.700863 +120.0444 80.846182 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +72.0454 4.832926 +116.0717 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +69.0335 8.172938 +111.0441 0.477462 +129.0547 0.139685 +139.039 1.918812 +157.0496 1.909404 +165.0183 0.427413 +183.0288 0.755587 +197.0809 0.171286 +201.0394 0.154375 +207.0653 1.237911 +225.0758 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +53.0022 0.317248 +65.0387 0.36073 +67.0176 0.426107 +68.9972 7.954666 +69.0335 100 +71.0128 4.547413 +79.0543 0.364679 +81.0335 2.49248 +81.0699 0.279169 +83.0491 1.905815 +85.0284 64.020064 +91.0543 0.405784 +93.0336 1.19308 +95.0128 7.972108 +97.0284 4.804285 +99.0077 15.416838 +105.0699 1.008327 +107.0492 7.906723 +109.0284 3.544366 +109.0648 0.829505 +111.044 82.878905 +113.0233 43.859868 +121.0285 0.953984 +121.0397 0.811314 +123.0077 25.3103 +127.0389 0.893411 +129.0544 0.508892 +133.0648 2.238099 +137.0234 16.721425 +137.0596 1.247528 +139.0389 3.392327 +141.0183 15.365941 +151.039 0.507974 +151.0753 1.266863 +155.0339 6.787865 +157.0495 2.7714 +159.0288 2.854073 +161.0598 1.240842 +165.0183 28.075027 +179.0703 3.603512 +183.0288 11.562515 +207.0647 0.476637 +225.0764 1.869095 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0443 1.415884 +88.0393 0.909444 +159.9715 54.912903 +160.9795 0.677545 +182.0241 100 +187.9663 11.908933 +216.9928 2.42506 +218.0007 3.380225 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +72.0444 100 +90.0338 0.736889 +98.9994 4.809043 +110.9996 0.438219 +126.0104 19.625248 +139.0055 2.81403 +154.0054 0.606838 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +56.013 0.352157 +72.0444 100 +126.0105 4.184844 +154.0053 3.336082 +199.0629 33.983347 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0712 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +72.0444 37.395538 +154.0056 0.458032 +199.0635 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +67.0179 0.190591 +69.0335 100 +71.0127 1.35691 +81.0338 0.343392 +81.0697 0.262673 +83.0491 0.83807 +85.0284 16.803115 +93.0336 0.498803 +95.0127 1.668033 +97.0285 2.147763 +99.0076 2.457787 +105.0697 0.23819 +107.0492 3.058245 +109.0285 1.190442 +109.0647 0.402642 +111.044 66.840009 +113.0233 22.911914 +121.0397 0.317336 +123.0077 7.765968 +129.0545 1.003304 +133.0649 0.935729 +137.0233 8.26079 +137.0597 1.179709 +139.039 5.358804 +141.0182 16.26276 +151.0753 1.410561 +155.0338 4.877329 +157.0495 8.641378 +159.0289 3.493718 +161.0598 1.239778 +165.0182 53.493555 +179.0702 7.780752 +183.0288 26.020196 +189.0545 0.348023 +197.045 0.260479 +197.0806 1.098534 +201.0392 1.402318 +207.0652 4.83842 +225.0757 17.547592 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +69.0335 66.315368 +83.0489 0.200016 +85.0284 0.886371 +93.0697 0.129389 +97.0284 0.394856 +107.0492 0.531389 +111.044 21.408441 +113.0233 2.693665 +121.0284 0.167082 +123.0076 0.662267 +129.0547 1.191747 +133.0648 0.118861 +137.0233 1.163957 +137.0595 0.245736 +139.039 6.880614 +141.0181 2.593953 +151.0754 0.313802 +155.0338 0.708555 +157.0495 12.968125 +159.0288 0.383704 +161.0593 0.316473 +165.0182 21.31753 +179.0703 3.204902 +183.0288 16.331551 +189.0552 0.13568 +197.0806 0.635294 +201.0393 3.243709 +207.0652 8.184431 +225.0758 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +77.0386 0.204964 +79.0543 0.248229 +80.0494 0.263194 +91.0541 0.519916 +92.0495 0.562853 +93.0573 1.752496 +94.0651 0.281088 +106.0651 2.027988 +107.0604 0.269375 +108.0682 0.541358 +108.0808 6.368029 +109.076 1.23036 +116.0494 0.733641 +117.0573 0.314378 +118.0525 0.570839 +118.0651 2.175788 +119.0603 3.528536 +123.0916 1.930028 +131.0603 0.39965 +132.0682 0.750611 +133.076 8.092851 +142.0654 0.212762 +143.0603 0.488666 +144.0808 7.840347 +145.0759 0.796879 +158.0964 0.417949 +159.0917 3.245202 +167.0728 0.189131 +168.0807 1.394233 +169.0762 0.561565 +170.0838 0.192445 +171.0918 0.298036 +182.0965 0.514273 +183.0916 0.857706 +184.0869 2.605464 +185.1073 8.624953 +192.0809 0.27027 +194.0837 0.585572 +196.0867 0.593203 +197.0948 1.10194 +198.1025 2.060109 +199.1232 0.36284 +208.099 0.26301 +209.1072 5.824319 +210.1025 11.058188 +211.1103 4.697225 +224.118 0.780448 +226.1339 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +63.0229 0.362104 +65.0386 0.309484 +89.0386 9.686953 +90.0464 2.613076 +98.9996 4.807076 +125.0153 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +89.0386 0.189418 +100.0761 0.111919 +114.0552 0.136402 +125.0153 100 +128.0708 0.193727 +240.0797 5.294807 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +133.0637 0.157972 +134.0712 100 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +55.0178 1.887407 +65.0386 1.36828 +72.0444 6.940031 +72.0808 100 +77.0386 8.507508 +92.0496 26.633657 +95.0494 1.022142 +100.0757 25.176949 +105.045 1.45652 +118.0863 47.794087 +120.0445 83.278087 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +56.0129 0.249501 +72.0444 100 +126.0105 5.068211 +154.0054 3.869474 +199.0634 38.155311 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +72.0444 6.125084 +72.0808 56.349248 +77.0385 2.010223 +92.0495 13.615287 +100.0757 22.448962 +105.0452 0.642518 +118.0863 100 +120.0444 78.89488 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0568 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0711 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0567 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0567 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0567 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0568 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0566 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +132.0567 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +89.0387 0.3067 +100.0757 0.501857 +114.0552 0.309279 +125.0152 100 +128.0707 1.510309 +240.0787 82.922557 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0444 1.642703 +63.023 0.700404 +72.9838 3.111258 +82.9449 1.244605 +90.0338 4.459964 +98.9996 3.105199 +106.9448 0.791568 +118.053 0.986783 +119.0606 0.777687 +123.9947 7.001046 +125.0026 50.384127 +126.0103 5.938336 +132.9606 100 +133.9683 3.402827 +142.0061 1.402367 +153.0213 33.947404 +159.9715 22.899882 +160.9793 53.85309 +163.0053 1.674404 +165.0218 1.739186 +167 0.871996 +173.9872 1.443757 +181.0163 9.452702 +182.0243 5.77201 +201.9687 0.927855 +216.9921 2.137437 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0443 7.274146 +62.06 10.224966 +88.0394 1.329586 +159.9716 100 +160.9793 13.365382 +182.0242 81.154225 +187.9667 1.007341 +216.993 7.760423 +218.0006 2.031708 +249.0191 74.870522 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0442 2.481661 +62.0599 1.43201 +98.9996 1.061743 +119.0604 0.894253 +123.9948 11.506133 +125.0026 44.148794 +126.0105 1.577208 +132.9606 100 +133.9681 0.843172 +142.0051 1.730755 +153.0213 34.935616 +159.9714 78.25643 +160.9793 78.112394 +165.0212 2.078515 +167.0009 1.516272 +181.0163 18.660978 +182.024 22.763097 +216.9927 7.401948 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0443 2.045326 +62.06 1.78861 +123.9948 3.463908 +125.0026 12.157421 +132.9606 27.986626 +153.0214 9.248755 +159.9715 100 +160.9793 44.338163 +165.022 1.270466 +173.9867 0.634896 +181.0163 7.230355 +182.0241 41.389532 +216.9928 6.529665 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0443 3.43847 +62.06 4.222414 +123.9946 0.754614 +125.0025 1.541013 +132.9605 5.145477 +153.0212 1.315372 +159.9716 100 +160.9793 25.502159 +181.0163 1.452293 +182.0242 59.242059 +187.9666 0.567629 +216.9929 6.330343 +249.0194 2.828125 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0443 1.149053 +63.0228 0.748712 +72.9839 2.445631 +82.9449 1.238334 +90.0338 3.212981 +98.9995 2.249631 +106.9449 0.951964 +118.0525 0.692385 +123.9948 6.465642 +125.0026 47.983193 +126.0104 4.261441 +127.0182 0.819845 +132.9606 100 +133.9683 4.1247 +142.0054 1.06165 +153.0213 33.294003 +159.9715 19.971885 +160.9793 55.75755 +163.0055 1.023134 +165.0213 1.694739 +167.0005 1.334681 +173.987 1.148414 +181.0162 8.046336 +182.0239 4.694247 +201.9696 0.526071 +216.9925 2.341506 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +72.0443 6.771197 +199.0634 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +72.0444 100 +199.0637 3.2308 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +73.0649 0.27558 +100.0757 2.485717 +114.0549 0.913697 +125.0153 100 +128.0706 17.262073 +140.0261 1.776103 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +125.0149 7.018941 +128.0704 0.364929 +240.0787 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +72.0444 100 +126.0104 14.114988 +154.0054 3.857458 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +89.0385 2.223798 +90.0462 0.454295 +98.9996 0.958922 +125.0153 100 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +77.0386 1.632234 +79.0542 7.093463 +91.0542 12.228313 +103.0542 3.23218 +105.0698 49.768035 +106.065 1.78773 +106.0776 4.359693 +107.0855 2.160168 +115.0542 1.839788 +117.0572 9.521928 +117.0698 3.986707 +118.065 12.444891 +119.0728 2.335094 +119.0854 7.715524 +120.0807 7.084961 +121.0885 7.270111 +128.062 1.965368 +130.065 37.842628 +131.0728 8.624138 +132.0807 100 +133.0885 25.838847 +133.101 1.766656 +134.0963 78.160588 +135.0677 2.395655 +135.1039 1.580698 +144.0807 27.248792 +145.0885 63.033176 +146.0963 12.39059 +148.112 37.471363 +149.0834 2.184685 +150.0912 6.178851 +158.0961 2.648407 +160.112 69.990366 +161.1197 1.111864 +162.1276 13.400033 +164.107 3.178844 +248.1276 1.783635 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +56.013 0.339226 +72.0444 100 +90.0341 0.415373 +98.9995 1.261372 +126.0105 20.741969 +139.0057 1.142717 +154.0054 1.986641 + +# SampleName = Metalaxyl +# InChI = InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +# InChIKey = ZQEIXNIJLIKNTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034152000068843336 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101011001010111001111111111111000000000000000000000000000 +148.112 0.140226 +192.1382 1.080916 +220.1333 35.707324 +248.1282 100 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +253.0355 0.194999 +254.0434 100 +282.0743 0.860318 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +108.0216 100 +150.0353 2.722457 +158.0411 9.281337 +162.0171 28.276974 +164.0313 5.859118 +166.0296 5.786 +170.0404 3.681717 +178.0472 23.394673 +184.0381 3.830679 +186.0353 9.050139 +198.0532 12.944426 +199.0243 6.503579 +206.0419 50.435753 +210.0546 3.044266 +212.0324 9.04725 +226.0482 18.942088 +253.0356 15.163952 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +93.0573 0.113265 +108.0808 0.628339 +119.0606 0.155623 +133.0759 0.525885 +144.0807 0.27656 +185.1073 0.409337 +209.1066 0.257972 +210.1028 0.138733 +211.111 0.116755 +224.1185 0.165644 +226.134 100 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +53.0386 2.46865 +55.0178 4.219128 +65.0386 3.668346 +72.0445 6.957328 +72.0808 100 +77.0386 39.8702 +92.0496 43.55329 +95.049 6.13319 +100.0757 9.80228 +105.0448 12.51948 +118.0861 2.467863 +120.0445 30.678858 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +63.0441 0.839309 +72.0443 1.863378 +72.0808 13.070149 +77.0384 0.977866 +92.0495 1.074666 +100.0757 11.664804 +118.0864 69.42473 +120.0445 100 +138.0552 1.218709 +144.0655 3.988413 +164.0708 30.022327 +192.0657 91.060148 +237.1234 36.933802 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +65.0387 0.212894 +67.0542 0.395092 +68.0497 0.146812 +77.0385 0.155176 +79.0544 0.278405 +80.0495 0.282535 +81.0701 0.282087 +84.0807 0.193893 +91.0543 0.927505 +92.0496 0.883387 +93.0573 1.971466 +94.0649 0.144388 +106.0652 1.715506 +107.0599 0.136126 +108.0684 0.471571 +108.0808 5.998308 +109.0759 0.433459 +109.0885 0.276514 +116.0496 0.301149 +117.0574 0.284226 +118.0525 0.821206 +118.0654 0.748465 +119.0604 2.341823 +123.092 0.608122 +124.076 0.164839 +131.0605 0.399405 +132.0679 0.515479 +133.0761 4.277999 +134.06 0.24892 +142.0658 0.168705 +143.06 0.605997 +144.0808 2.535167 +145.076 0.568068 +151.0871 0.189614 +158.0961 0.22371 +159.0918 0.916039 +167.073 0.188813 +168.0811 0.546678 +169.0757 0.292481 +171.0918 0.189728 +182.0842 0.153383 +183.0912 0.414633 +184.087 1.571123 +185.1072 2.138148 +194.0839 0.650449 +197.094 0.297653 +198.1027 0.712098 +207.0913 0.214961 +208.1005 0.271806 +209.1074 2.898914 +210.1025 2.414344 +211.1101 0.679637 +224.1182 0.576685 +226.1342 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +65.0385 3.151726 +67.0542 2.975103 +68.0495 1.737774 +77.0386 2.814377 +79.0543 3.874697 +80.0495 2.199757 +81.0699 2.965699 +82.065 1.560959 +83.0601 0.575097 +84.0808 1.267491 +91.0542 9.528948 +92.0495 7.154731 +92.062 0.999412 +93.0573 24.416581 +94.0649 1.486026 +104.0497 1.897164 +105.0447 1.125528 +106.0652 12.865541 +107.0732 0.586029 +108.0684 3.020789 +108.0808 28.012631 +109.0761 2.132142 +109.0886 0.676811 +110.0602 0.921116 +116.0496 3.398329 +117.0446 0.560573 +117.0573 2.286678 +118.0526 9.074948 +118.0651 4.410138 +119.0604 13.402119 +123.0918 1.938163 +124.0756 1.049617 +128.0495 0.47382 +130.0651 0.371312 +131.0604 3.107282 +132.0682 5.619624 +133.076 14.813622 +134.0599 0.989783 +142.0653 1.737967 +143.0604 5.507637 +144.0559 0.689841 +144.0808 8.208165 +145.076 2.661321 +149.0715 0.624343 +157.0762 0.910184 +159.0917 4.245443 +167.0728 2.329294 +168.068 1.722489 +168.081 2.593925 +169.0763 1.892465 +170.0836 0.673844 +171.0915 0.690553 +181.0762 0.80624 +182.084 1.529616 +184.0872 6.25421 +185.1073 4.728905 +191.0727 0.501948 +193.0762 2.229578 +194.084 6.021009 +197.095 1.460965 +198.1029 1.621871 +206.0829 0.416668 +207.0917 2.061343 +208.0995 1.905655 +209.1074 7.529661 +210.1025 11.845145 +211.1101 2.705481 +224.1185 2.130281 +226.1344 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +226.1339 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +226.134 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +65.0387 0.26825 +67.0543 0.348898 +68.0496 0.147885 +77.0386 0.192363 +79.0543 0.297732 +80.0495 0.182732 +81.0699 0.253059 +82.0653 0.301488 +84.0807 0.144297 +91.0543 1.090435 +92.0496 0.9104 +92.0624 0.167863 +93.0574 2.180988 +94.0647 0.124718 +104.0495 0.1521 +106.0652 1.654385 +107.0605 0.110795 +107.0733 0.111573 +108.0682 0.353243 +108.0809 6.177189 +109.0761 0.406499 +109.0886 0.20781 +116.0496 0.376312 +117.0572 0.223115 +118.0525 0.723192 +118.0652 0.950847 +119.0605 2.056359 +123.0917 0.71757 +124.076 0.191396 +131.0605 0.444443 +132.0684 0.668765 +133.0761 3.959216 +134.0603 0.178874 +142.0655 0.188517 +143.0605 0.698253 +144.0809 2.691111 +145.0761 0.692559 +151.0869 0.155355 +158.0967 0.16733 +159.0918 1.094289 +167.0734 0.204093 +168.0679 0.179471 +168.0809 0.544901 +169.0761 0.488065 +171.091 0.118299 +181.0761 0.13093 +182.0969 0.146237 +183.0801 0.125065 +183.0916 0.376651 +184.0871 1.435517 +185.1075 1.782672 +193.0757 0.123819 +194.0838 0.740425 +197.0948 0.187159 +198.1032 0.44059 +199.1104 0.111474 +207.0916 0.236902 +208.0993 0.27221 +209.1074 2.392703 +210.1027 2.303842 +211.1105 0.827444 +224.1185 0.470628 +226.1341 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +53.0385 0.957082 +65.0386 15.386522 +67.029 2.107054 +67.0416 1.5373 +67.0542 6.322598 +68.0494 6.188306 +77.0386 19.131922 +79.0542 19.960654 +80.0495 7.16603 +81.0699 13.187041 +82.0651 5.127338 +83.0603 1.040905 +84.0808 2.780578 +89.0386 2.782325 +91.0542 37.733246 +92.0495 21.923851 +92.062 4.024109 +93.0573 100 +94.0651 6.741937 +95.0491 2.318542 +96.0444 0.721463 +104.0495 5.017213 +105.0447 6.027261 +106.0651 34.758652 +107.0603 1.210518 +107.0729 3.251573 +108.0682 8.13617 +108.0808 50.620656 +109.076 3.165054 +109.0887 0.58491 +110.06 1.760657 +115.0542 2.533385 +116.0495 10.746131 +117.0447 1.69452 +117.0573 6.623266 +117.0697 0.623225 +118.0525 32.463313 +118.0651 8.434504 +119.0604 30.124718 +123.0916 1.112994 +124.0757 2.6893 +128.0495 1.409523 +130.04 1.122045 +130.0651 0.791236 +131.0604 11.986204 +132.0682 17.733493 +133.076 17.616402 +134.06 1.813588 +140.0495 1.67155 +141.0696 0.662746 +142.0651 4.171702 +143.0603 12.864503 +143.0729 0.753305 +144.0556 1.904416 +144.0808 7.816565 +145.076 6.090168 +148.0871 1.355479 +149.071 0.788473 +154.0651 1.266133 +156.0681 2.187081 +157.076 1.86556 +159.0917 5.780762 +165.0697 1.631505 +166.0651 0.864208 +167.073 8.596486 +168.0682 4.157924 +168.0807 5.79462 +169.0636 1.195518 +169.0761 3.305863 +170.0837 1.621155 +171.0916 1.139267 +180.0804 1.264275 +181.076 3.117873 +182.0838 4.358848 +182.0964 0.812594 +183.0791 3.08038 +183.0916 3.783881 +184.0869 6.919738 +185.1073 3.18851 +191.0729 1.511129 +192.0805 0.531774 +193.076 8.350281 +193.0885 0.795036 +194.0838 12.705889 +195.0917 0.640509 +196.0867 1.051178 +197.0946 1.838966 +198.1026 2.381046 +199.1102 0.908951 +199.1227 0.519064 +206.0837 0.699021 +207.0916 8.517073 +208.0993 3.96149 +209.1073 6.962636 +210.1025 17.747095 +211.1105 2.765521 +224.118 6.238567 +226.1337 34.867917 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +69.0335 62.535723 +83.0491 0.258253 +85.0283 0.83067 +97.0287 0.403188 +107.0493 0.527399 +111.044 20.765814 +113.0233 2.517876 +123.0075 0.645893 +129.0548 0.999814 +137.0233 1.291544 +139.039 7.243266 +141.0182 3.045821 +151.0751 0.362643 +155.0338 0.367348 +157.0495 12.13844 +159.0292 0.503714 +165.0182 19.661164 +179.0704 3.559186 +183.0288 16.956922 +197.0811 0.795468 +201.0393 3.205581 +207.0651 8.694525 +225.0755 100 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +53.0388 0.96086 +55.0179 2.945661 +65.0387 2.149675 +72.0442 5.676607 +72.0808 100 +77.0386 17.86065 +92.0495 37.790338 +95.0492 2.861602 +100.0756 16.43272 +105.0447 5.368282 +118.0862 12.987348 +120.0444 54.448247 +192.0656 1.245886 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +72.0443 6.575119 +72.0808 62.542682 +77.0386 3.398541 +92.0495 16.359201 +100.0757 22.273829 +118.0863 100 +120.0444 80.706157 +192.0649 0.986081 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +63.0441 0.243713 +72.0446 0.149362 +72.0808 2.006731 +77.0384 0.415796 +100.0757 2.413643 +118.0864 11.757051 +120.0444 13.757231 +144.0656 4.815854 +164.0708 15.683663 +192.0658 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +53.0022 1.762249 +53.0385 1.423666 +55.018 0.717274 +65.0386 4.631844 +67.0179 2.023531 +67.0543 1.00182 +68.9971 64.377497 +69.0335 72.394898 +71.0127 28.214789 +77.0387 1.893888 +79.0543 3.471136 +81.0335 15.0436 +81.0699 1.013687 +83.0491 7.545483 +85.0284 100 +91.0541 3.569552 +93.0334 3.227755 +95.0128 37.395665 +95.0492 2.352521 +97.0285 4.609596 +99.0076 66.483844 +103.054 1.642407 +105.045 0.85295 +105.0699 4.826519 +107.0491 14.020137 +109.0283 6.949416 +111.044 60.33202 +113.0233 18.572516 +115.0547 1.635328 +119.0491 0.832957 +121.0281 0.851605 +121.0396 1.71497 +123.0077 34.291008 +123.044 1.746303 +133.065 2.511232 +137.0234 13.351076 +155.0341 2.531885 +161.0593 1.216849 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +69.0336 31.123965 +83.0494 0.250323 +97.0284 1.325294 +111.0441 16.379815 +121.0284 1.67789 +129.0547 2.605112 +137.0598 4.105699 +139.039 50.232227 +153.0915 0.628406 +157.0496 100 +161.0602 0.451644 +165.0183 14.701819 +179.0704 6.535149 +183.0289 31.20236 +189.0542 0.638391 +197.081 3.971558 +201.0396 2.607491 +207.0653 37.368497 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +69.0335 8.563661 +111.0439 0.561167 +137.0596 0.152394 +139.039 2.067761 +157.0495 2.097733 +165.0181 0.463489 +179.0704 0.190041 +183.0289 0.853467 +197.0814 0.154442 +201.0401 0.207074 +207.0652 1.198721 +225.0758 100 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +63.0439 0.859354 +72.0443 2.420797 +72.0808 13.343551 +92.0494 1.400127 +100.0757 10.069344 +118.0863 75.259302 +120.0444 100 +138.0552 1.216746 +144.0655 3.926971 +164.0706 33.420455 +192.0656 96.067785 +237.1233 35.44261 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +53.0022 1.906835 +53.0386 1.580583 +57.0336 0.759977 +65.0385 3.126225 +67.0178 1.493436 +67.0543 1.119079 +68.9971 61.788289 +69.0335 65.084383 +71.0128 23.857517 +77.0386 1.489165 +79.0542 3.554166 +81.0335 11.07676 +81.0699 0.975844 +83.0492 5.854882 +85.0284 100 +91.0543 3.703474 +93.0335 2.786873 +95.0128 32.055293 +95.0493 1.824715 +97.0284 4.094996 +99.0077 64.731408 +103.0543 1.586665 +105.0445 0.89131 +105.0698 4.302564 +107.0491 11.469174 +109.0284 5.668731 +111.044 62.055685 +113.0233 19.224376 +115.0544 1.902789 +119.0492 0.731513 +121.0284 0.794207 +121.0396 2.025851 +123.0077 31.000916 +127.0389 0.913934 +133.0648 2.025292 +137.0233 10.283626 +141.0183 0.761689 +151.0391 1.025157 +155.0338 1.399243 +161.06 1.219381 +165.0183 0.961355 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +69.0336 28.782106 +97.0284 1.340253 +111.0441 14.946228 +121.0284 1.1082 +129.0547 2.802542 +137.0237 0.171742 +137.0598 3.42751 +139.039 46.358853 +153.0913 0.556942 +157.0496 100 +161.06 0.500055 +165.0184 13.936524 +179.0704 6.417821 +183.0289 29.024937 +189.0548 0.455121 +197.0808 3.201415 +201.0394 2.993718 +207.0653 38.019407 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +53.0021 0.758272 +53.0385 0.479245 +57.0336 0.421935 +65.0386 1.135638 +67.0178 1.286985 +67.0543 0.707057 +68.9971 28.153843 +69.0335 83.604936 +71.0128 13.668491 +79.0542 1.325159 +81.0335 8.374454 +81.0698 0.480682 +83.0491 4.074209 +85.0284 100 +91.0542 1.625237 +93.0335 1.476459 +93.0698 0.465324 +95.0128 19.361338 +97.0284 4.654451 +99.0077 38.440987 +103.0542 0.573445 +105.07 3.335745 +107.0491 12.038279 +109.0284 5.887916 +109.0648 0.733465 +111.044 75.271804 +113.0233 37.668992 +115.0542 0.658366 +119.0491 0.798338 +121.0284 0.969645 +121.0396 1.957609 +123.0077 34.066438 +123.044 1.7358 +127.039 1.236291 +133.0647 2.718531 +137.0233 15.543953 +139.0389 1.33101 +141.0182 4.771222 +151.0391 0.547833 +155.034 4.124155 +157.0501 0.593966 +159.0288 1.09434 +161.0597 1.528801 +165.0183 6.687013 +179.0701 0.973721 +183.0288 2.636163 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +83.0503 19.837572 +95.0138 5.633205 +107.0503 7.61203 +109.0299 4.968946 +111.0453 6.752984 +125.0608 22.70479 +133.066 7.233059 +135.0815 91.318701 +137.0244 4.961609 +161.0609 13.710509 +179.0714 100 +205.0506 43.679953 +223.0616 62.839906 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +135.0815 2.216022 +179.0712 3.354321 +223.0614 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +107.0504 1.044878 +125.0607 2.774225 +135.0818 23.099598 +137.0242 1.938277 +179.0713 17.441106 +205.0508 5.917663 +223.0614 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +83.0504 25.414136 +93.0347 8.911227 +95.0141 12.06188 +111.045 13.291689 +125.061 28.442406 +133.0659 15.425366 +135.0815 76.629092 +161.0608 29.311488 +163.0402 11.832635 +179.0716 100 +205.0507 24.455587 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +116.0717 100 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +116.0718 100 +142.051 47.591319 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +68.9971 11.053439 +69.0335 100 +71.0126 0.579724 +81.0334 1.654469 +83.0491 1.831082 +85.0284 4.859547 +95.0126 1.384379 +97.0282 0.975482 +99.0081 0.621345 +105.0697 1.483197 +107.0494 1.189647 +109.0284 4.379572 +109.0647 0.634124 +111.044 20.743626 +113.0235 2.595409 +121.0285 1.026703 +121.0399 0.880734 +123.0077 4.717646 +123.0438 1.032022 +133.0651 2.106153 +137.0233 26.371569 +137.06 2.047409 +139.0389 22.818648 +141.0178 1.011657 +151.0756 2.777574 +155.0337 5.64941 +161.0594 1.441491 +165.0183 20.252399 +179.0703 10.299263 +183.0288 4.791076 +185.0809 1.98858 +207.0659 3.501212 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +72.0808 1.782979 +100.0757 1.910677 +118.0863 10.948935 +120.0444 9.558254 +144.0656 5.266367 +164.0707 13.810614 +192.0657 100 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +116.0717 100 +142.0505 3.939415 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +116.0718 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0385 5.50535 +80.0494 1.255031 +92.0494 27.53789 +93.0572 5.437238 +107.0603 6.855093 +110.0601 0.170438 +117.0446 0.758173 +133.0635 1.111036 +134.0712 100 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +116.0718 100 +142.051 45.413177 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0386 1.034155 +92.0495 8.382039 +93.0573 1.584163 +107.0603 1.978223 +117.0449 0.22973 +133.0628 0.261801 +134.0713 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0712 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0495 0.108435 +134.0712 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +89.0386 2.349197 +90.0464 0.384309 +98.9996 0.871934 +125.0153 100 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +126.0348 18.287375 +151.0304 5.612671 +153.0451 4.321341 +169.0411 4.926542 +180.0331 21.773474 +181.0407 22.698692 +197.0358 6.788374 +199.032 2.705036 +247.0325 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +226.134 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +53.002 1.158506 +53.0388 0.962567 +55.018 0.859008 +65.0386 1.380302 +67.018 1.268785 +68.9972 30.527426 +69.0336 91.987886 +71.0129 12.947441 +79.0545 1.34161 +81.0335 8.103613 +83.0492 4.954655 +85.0285 100 +91.0546 1.90763 +93.0336 1.679935 +95.0129 21.298514 +97.0285 5.962918 +99.0078 40.491758 +103.0543 0.640281 +105.0699 3.185906 +107.0493 11.752618 +109.0285 7.075769 +109.0649 0.59749 +111.0441 79.74425 +113.0235 39.288347 +119.049 0.957869 +121.0285 1.21348 +121.0397 1.60268 +123.0078 35.795757 +127.0391 1.013685 +133.065 3.538509 +137.0234 16.055857 +137.0593 0.927268 +139.0391 1.295925 +141.0185 5.007003 +151.0397 0.85548 +155.034 5.001831 +159.0295 1.330885 +161.06 1.660697 +165.0184 6.939021 +179.0695 1.140633 +183.0291 2.93726 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +73.0648 0.119716 +89.0385 0.10734 +100.0757 0.109331 +114.0549 0.175833 +125.0153 100 +128.0703 0.191052 +240.0786 4.013715 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +65.0385 12.255898 +80.0494 9.647958 +81.0334 5.869641 +93.0334 21.723956 +108.0443 71.504989 +110.06 16.68702 +111.044 8.536182 +121.0395 26.12407 +136.0393 100 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +247.0323 100 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +304.2634 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0385 0.761957 +92.0494 0.71511 +120.0556 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0385 3.736725 +92.0494 5.354153 +120.0555 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +72.0444 100 +199.0628 0.595172 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.0349 1.864417 +118.0413 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +77.0386 5.083813 +79.0543 8.757462 +80.0492 0.201929 +89.0384 0.167233 +95.0489 0.299999 +104.0492 0.142627 +105.0448 0.758561 +106.0652 8.282325 +134.0713 100 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +126.0346 16.174318 +151.03 4.103513 +153.0455 3.363191 +169.041 4.86394 +180.0326 21.835767 +181.0405 19.869938 +197.0354 4.192626 +199.031 2.279728 +247.0322 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.0348 0.286122 +118.0412 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +56.013 0.36523 +72.0444 100 +90.0338 0.536249 +98.9996 5.347503 +110.9993 0.329137 +126.0105 20.097967 +139.0057 2.527683 +154.0054 0.472294 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +69.0334 10.558462 +111.0438 0.218846 +139.039 4.193983 +157.0857 0.261819 +165.0185 1.026828 +179.07 1.139934 +185.0808 15.648913 +207.0651 22.286549 +253.107 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +72.0444 100 +90.0336 0.368557 +98.9996 1.746567 +126.0105 21.414112 +139.0056 0.822132 +154.0054 1.70655 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +53.0385 2.140888 +63.0227 0.363423 +65.0387 0.667589 +66.0464 1.081108 +67.0417 1.994521 +77.0386 73.83269 +78.0338 2.021903 +78.0464 1.013886 +79.0542 66.292119 +80.0494 3.618297 +81.0331 0.665295 +89.0386 3.239765 +91.0417 3.961131 +95.0492 8.354344 +96.0445 1.434532 +104.0495 1.060266 +105.0447 18.486971 +106.0651 28.89971 +134.0713 100 + +# SampleName = Bisphenol A +# InChI = InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 +# InChIKey = IISBACLAFKSPIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005751999992753554 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.1223 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000110000000000011100010000000100011100011010000101101111000000000000000000000000000 +81.0698 73.08271 +95.0854 100 +109.1015 62.51245 +219.0899 42.242896 +229.1218 44.766789 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +53.0386 0.691155 +66.0464 0.265171 +67.0417 0.25942 +77.0386 21.53809 +78.034 0.388163 +79.0543 30.152939 +80.0495 1.012638 +89.0386 0.943483 +91.0417 0.685237 +95.0492 1.99723 +96.0445 0.650543 +104.0492 0.345604 +105.0447 5.291544 +106.0652 17.858921 +134.0713 100 + +# SampleName = Bisphenol A +# InChI = InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 +# InChIKey = IISBACLAFKSPIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005751999992753554 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.1223 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000110000000000011100010000000100011100011010000101101111000000000000000000000000000 +95.0852 48.149507 +109.1011 49.019728 +147.1165 51.135159 +159.1167 100 +169.0859 68.757642 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +247.0325 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0487 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +197.0485 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0487 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +151.9905 100 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +69.0335 100 +81.0336 0.585136 +83.0493 0.992747 +85.0285 1.256832 +97.0286 0.694589 +109.0284 1.981262 +111.044 16.478547 +113.0232 1.276384 +121.0282 0.628853 +123.0074 2.178528 +137.0233 19.7812 +137.0598 3.203508 +139.0389 34.263945 +141.0184 0.897797 +151.0753 4.102253 +155.034 3.593541 +161.0591 1.302675 +165.0182 47.4551 +179.0701 28.424108 +183.0287 11.14989 +185.0806 13.498805 +207.065 29.97944 +225.076 0.789312 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +118.0411 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +79.0544 0.174982 +106.0651 0.232652 +134.0714 100 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +69.0335 82.144005 +111.0442 6.935979 +137.0232 4.044949 +139.039 32.695982 +151.0752 1.190855 +157.0862 1.208787 +165.0183 26.644947 +179.0702 19.462697 +183.0288 6.669744 +185.0807 48.79454 +207.0652 100 +211.0595 1.677966 +225.0758 1.992993 +225.1112 0.562635 +253.1069 65.652767 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +126.0344 0.416806 +153.0463 0.497074 +180.0325 1.222398 +181.0409 3.702149 +197.0357 0.429233 +247.0322 100 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +68.9971 27.582593 +69.0335 100 +71.0128 0.877549 +81.0335 5.245139 +83.0494 2.491431 +85.0284 11.407599 +95.0129 3.523002 +97.0284 1.452401 +99.0079 3.287944 +105.0703 1.72619 +107.049 1.807592 +109.0284 4.673636 +109.0646 0.837861 +111.044 22.824825 +113.0232 3.195508 +121.0282 1.694468 +123.0077 8.356515 +123.0442 2.668168 +133.0651 1.835064 +137.0234 21.820557 +139.0391 10.289025 +155.0336 4.617933 +165.0186 4.299389 +179.0704 1.759714 +183.0289 1.584497 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +89.0386 0.320005 +125.0153 100 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +89.0143 12.269191 +126.0348 93.160421 +141.0453 20.556308 +151.0302 44.871948 +152.0378 43.739388 +153.0458 8.1554 +169.0408 54.44622 +180.0325 100 +247.0336 14.061212 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +69.0335 9.529714 +111.0442 0.238289 +139.0389 3.917922 +165.0181 1.106616 +179.0701 0.678535 +185.0809 15.023183 +207.0652 20.986756 +253.1071 100 + +# SampleName = Bisphenol A +# InChI = InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 +# InChIKey = IISBACLAFKSPIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005751999992753554 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.1223 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000110000000000011100010000000100011100011010000101101111000000000000000000000000000 +109.1014 3.45056 +201.0793 2.719888 +229.1217 100 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +69.0335 82.280114 +111.0441 5.622178 +137.0234 4.400676 +137.0595 0.602461 +139.0389 31.19757 +151.0756 0.98565 +157.0858 0.577362 +165.0182 28.112762 +179.0702 19.813115 +183.0287 6.565534 +185.0808 45.400467 +207.0652 100 +211.0597 1.674573 +225.0761 1.707885 +225.1129 1.022709 +253.107 64.375525 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +53.0386 0.444167 +65.0384 0.180578 +66.0466 0.254403 +67.0417 0.431866 +77.0386 21.086607 +78.0339 0.542793 +79.0543 29.296532 +80.0495 1.054657 +89.0386 0.86983 +91.0418 0.71175 +95.0492 1.768186 +96.0443 0.70812 +104.0494 0.249315 +105.0448 5.229495 +106.0652 17.029677 +134.0714 100 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +126.0348 100 +127.0295 6.32148 +151.03 25.77313 +152.0381 14.047101 +153.0451 11.606275 +169.0407 47.805253 +180.0327 88.026892 +181.0404 17.485771 +197.0362 9.880043 +199.0313 8.727286 +247.0321 45.988202 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +65.0386 2.361404 +80.0493 2.242318 +81.0333 2.275039 +93.0335 7.791751 +108.0443 34.38365 +110.06 6.632794 +111.0439 1.906806 +121.0399 4.567207 +136.0393 100 +154.0499 13.710852 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +132.0568 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +103.0425 7.739186 +104.0508 5.837435 +132.0568 100 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +91.0539 1.585044 +98.0964 13.418039 +102.0912 5.744051 +105.0699 5.262082 +112.1119 2.695737 +116.1069 35.437771 +117.0696 1.727475 +119.0855 7.589594 +130.1226 100 +131.0857 1.643754 +132.0936 2.485198 +147.1168 95.905843 +161.1326 4.006247 +189.1637 17.500007 +248.2007 21.484499 +262.2164 4.110232 +286.2523 4.226204 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +126.0347 67.899324 +141.0455 16.377292 +151.03 17.845922 +152.0377 55.244613 +153.0461 11.793548 +169.0405 62.522605 +180.0327 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0385 16.488364 +66.0336 0.136214 +92.0494 13.775149 +120.0555 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.0349 43.167734 +118.0412 100 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +108.0215 100 +138.0346 7.730479 +142.0111 8.026351 +158.041 14.333912 +162.0171 34.400472 +164.0315 7.979844 +166.0293 5.990637 +178.0469 8.682085 +184.0376 3.479864 +186.036 6.550919 +206.0422 13.178735 +226.0474 4.68916 +253.0354 5.491432 +254.0292 7.869167 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +126.0355 3.618975 +153.046 4.37647 +179.0249 23.06515 +180.0328 33.30967 +181.0407 100 +183.0361 3.779391 +199.031 10.946954 +207.0198 7.021848 +247.0323 15.15498 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +92.0493 2.229372 +108.0443 3.357738 +156.0114 100 +188.0375 3.502613 +199.0171 1.037964 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +53.0386 1.676309 +63.023 0.380894 +65.0386 0.515921 +66.0464 1.156353 +67.0417 1.609029 +77.0386 70.216485 +78.0339 1.325953 +78.0464 0.345401 +79.0543 67.212691 +80.0495 3.295666 +81.0335 0.367349 +89.0386 2.662029 +91.0417 3.91172 +95.0492 7.348774 +96.0444 1.615389 +104.0494 0.775568 +105.0448 17.755961 +106.0652 28.841475 +134.0713 100 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +65.0385 2.884846 +68.9971 54.376468 +69.0335 100 +71.0127 3.577439 +79.0541 1.969595 +81.0334 8.483914 +83.0491 3.091273 +85.0283 13.54983 +91.0542 1.794078 +93.0334 1.742899 +95.0127 11.389186 +99.0076 7.459159 +105.0698 1.931308 +107.0489 2.420891 +109.0283 4.371459 +111.044 19.824483 +123.0076 10.402718 +123.0439 1.592855 +137.0232 10.915833 +139.0388 5.953985 +155.0338 2.431143 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +65.0387 1.271512 +68.9971 28.920558 +69.0335 100 +71.0127 1.954839 +81.0336 4.743176 +83.049 3.498137 +85.0284 10.438482 +95.0127 5.350351 +97.0285 1.445789 +99.0077 2.971139 +105.0697 1.642655 +107.0491 1.142225 +109.0285 4.085138 +111.044 22.499019 +113.0234 3.270014 +123.0076 10.921201 +123.0441 1.98117 +133.0649 1.499019 +137.0232 20.611286 +137.0597 2.057416 +139.039 9.59859 +151.0758 1.601786 +155.034 3.620178 +165.0182 5.572554 +179.07 2.317126 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +116.0493 100 +131.0729 99.917731 +132.0805 46.321887 +146.0601 19.778853 +194.0969 26.472518 +222.0909 98.44962 +223.0989 22.258677 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +83.0505 1.571005 +85.0297 1.774814 +93.0348 0.79699 +95.014 6.061988 +106.0425 2.987139 +107.0504 17.428605 +109.0296 1.223502 +120.0583 2.625892 +125.061 3.249045 +133.066 2.040093 +135.0821 100 +137.0246 19.615829 +161.0613 1.276783 +179.0717 40.580822 +205.0508 20.500104 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +56.013 0.181714 +72.0444 100 +98.9996 0.274231 +126.0104 12.510277 +154.0053 3.472623 +199.0633 3.13177 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0487 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +151.9908 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +72.0444 37.513633 +126.0104 0.333854 +154.005 0.508401 +199.0633 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0487 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +151.9906 16.889572 +197.0487 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0487 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +197.0487 100 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +247.0322 100 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +247.0325 100 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +126.035 0.71446 +153.0451 0.592346 +180.0337 1.680567 +181.0407 5.893428 +247.0324 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0487 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +151.9906 100 +197.0488 97.955605 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.0349 7.387187 +118.0411 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0384 0.17089 +92.0497 0.199164 +120.0556 100 + +# SampleName = Bisphenol A +# InChI = InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 +# InChIKey = IISBACLAFKSPIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005751999992753554 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.1223 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000110000000000011100010000000100011100011010000101101111000000000000000000000000000 +81.07 95.978568 +95.0855 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0386 0.287896 +92.0495 0.141585 +120.0556 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +118.0412 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0384 0.122248 +92.0494 0.394902 +120.0556 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +120.0557 100 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +89.0143 6.059392 +126.0348 100 +151.03 22.873917 +152.038 13.467905 +153.0459 7.629288 +169.0406 43.371014 +179.0244 6.814045 +180.0327 92.774955 +181.0404 15.158156 +197.0355 6.707713 +247.0319 45.239292 + +# SampleName = Bisphenol A +# InChI = InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 +# InChIKey = IISBACLAFKSPIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005751999992753554 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.1223 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000110000000000011100010000000100011100011010000101101111000000000000000000000000000 +81.0696 7.61787 +95.0855 11.411945 +201.079 18.826232 +229.1215 100 + +# SampleName = Fludioxonil +# InChI = InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H +# InChIKey = MUJOIMFVNIBMKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04212799998981609 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0325 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010010000001001000010010001000000001000010001110000110000001111010000000010010000101000101110001101011111000000000000000000000000000 +127.0299 1.094804 +153.0457 4.742311 +179.0248 13.252901 +180.0325 26.726487 +181.0405 100 +183.0362 2.328397 +197.0354 2.880922 +199.031 7.77132 +207.0193 4.185163 +247.0319 13.112443 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +57.0698 5.049812 +59.049 0.605979 +70.0651 0.970262 +72.0808 0.908202 +81.0697 0.595353 +88.0756 0.409531 +91.0542 2.432116 +98.0964 24.195703 +100.1125 0.450126 +102.0912 0.965916 +105.0699 6.306756 +107.086 0.541 +112.1121 0.804358 +116.107 17.706853 +117.0694 1.271909 +119.0855 6.512551 +130.1227 21.869457 +132.0934 4.413943 +147.1169 100 +161.1323 2.588398 +189.1633 2.12322 +304.2631 24.20886 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +# InChIKey = RYAUSSKQMZRMAI-ALOPSCKCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +91.0542 1.101452 +98.0964 13.376385 +100.1121 0.986186 +102.0913 4.3777 +105.0698 4.836299 +107.0855 0.630626 +112.112 1.467517 +114.0913 0.537114 +115.0544 0.307684 +116.107 37.313498 +117.0698 1.423878 +119.0855 7.825556 +130.1226 100 +131.0854 1.143238 +132.0933 2.915419 +133.1011 1.319939 +145.1009 0.405646 +147.1168 98.292611 +159.1163 0.368472 +161.1325 3.868665 +189.1636 16.360233 +248.2006 18.446046 +262.2162 3.65882 +286.2525 3.76829 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +65.0385 2.273667 +91.0542 40.342469 +93.0336 1.027984 +119.0491 8.033847 +121.0284 2.904963 +147.0288 0.662168 +163.0247 0.545964 +164.0317 2.25717 +179.0187 1.506057 +213.0784 1.218227 +226.0469 0.534436 +226.0839 2.134819 +227.0551 11.640904 +236.068 0.964491 +238.0473 22.659664 +240.0619 0.781927 +254.0424 22.68217 +254.0786 43.276222 +255.05 43.33404 +256.0578 33.5611 +264.0624 1.050844 +282.0736 100 +328.0789 10.523818 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03347599994185657 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0646 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +71.0139 2.17402 +254.0435 100 +326.0644 88.183724 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +77.0383 0.426611 +80.0492 0.292343 +91.0543 0.676752 +92.0492 0.847166 +93.0572 1.398628 +106.0651 2.496302 +108.0684 0.767537 +108.0808 6.020142 +109.0762 0.822161 +116.0493 0.765391 +118.0526 0.564783 +118.0652 2.450372 +119.0604 3.176575 +123.0918 1.766082 +131.0607 0.432127 +133.076 7.618652 +142.0653 0.357907 +143.0602 0.700701 +144.0808 8.845864 +145.0762 0.940197 +158.0968 0.539312 +159.0917 3.001141 +168.0806 0.940539 +169.0759 0.6594 +170.0838 0.353406 +182.0967 0.460829 +183.0909 0.708476 +184.0871 2.262485 +185.1072 8.033019 +194.0844 0.580272 +197.0953 1.177906 +198.1021 2.23915 +199.1236 0.317509 +209.1072 5.440886 +210.1025 10.160998 +211.1103 5.008586 +224.1184 0.988643 +226.134 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +53.0385 1.121067 +65.0386 16.640114 +67.029 0.979118 +67.0416 1.037061 +67.0542 6.626459 +68.0495 5.960578 +77.0386 21.848444 +79.0542 19.467812 +80.0495 8.775091 +81.0699 9.392257 +82.0651 6.076436 +84.0809 1.808817 +89.0385 2.509209 +91.0542 41.545412 +92.0495 23.043663 +92.062 4.687942 +93.0573 100 +94.0651 7.399701 +95.0492 3.746662 +96.0441 1.101304 +104.0495 7.722688 +105.0448 6.663394 +106.0651 34.777737 +107.073 2.924425 +108.0684 8.217482 +108.0808 49.572944 +109.076 3.923002 +110.0602 2.225767 +115.0546 1.783339 +116.0494 10.808007 +117.0452 1.465486 +117.0573 8.507629 +118.0525 32.672585 +118.065 9.414359 +119.0604 30.70864 +124.0754 2.531807 +130.0406 1.149836 +130.0654 1.676485 +131.0604 12.119182 +132.0682 16.892757 +133.076 19.714337 +140.0488 1.479988 +142.0651 4.163233 +143.0604 13.712145 +144.0551 1.320276 +144.0807 9.044863 +145.076 7.20133 +148.0866 1.527906 +154.065 1.655426 +157.0756 1.714033 +159.0916 5.218318 +165.0699 1.219063 +166.065 1.252033 +167.073 7.973218 +168.068 4.443936 +168.0816 4.543492 +169.064 1.419222 +169.0763 4.289806 +170.0834 1.556216 +171.0917 1.341304 +180.0806 1.162172 +181.0764 3.196102 +182.0841 4.32081 +183.0812 4.102638 +184.0867 7.937637 +185.1076 4.194985 +191.0732 1.856737 +192.0815 1.166932 +193.0763 12.411868 +194.0838 14.141637 +198.1019 1.611891 +199.1097 1.161443 +207.0916 11.080873 +208.0997 4.673909 +209.1071 5.957202 +210.1025 20.742513 +211.11 2.625124 +224.1181 5.549972 +226.1348 49.677124 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026520000034224722 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1339 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +65.0386 3.039161 +67.0417 0.320646 +67.0543 2.747681 +68.0495 1.481043 +77.0386 3.100141 +79.0543 4.014031 +80.0495 2.344203 +81.0699 3.010879 +82.0652 2.432792 +83.0605 0.558128 +84.0809 0.623863 +91.0543 10.136909 +92.0495 7.777029 +92.0621 1.428128 +93.0574 23.74581 +94.0652 2.330785 +95.0491 0.26326 +104.0494 1.225628 +105.0447 1.122772 +106.0652 13.20231 +107.0604 0.7323 +107.073 1.143714 +108.0683 3.049984 +108.0808 29.804933 +109.0761 1.903801 +109.0885 0.952654 +110.0599 0.559809 +115.0543 0.58572 +116.0495 3.632937 +117.0447 0.4967 +117.0573 2.55915 +117.0697 0.413698 +118.0526 8.78459 +118.0652 4.424725 +119.0604 12.287407 +123.0917 1.619429 +124.0758 1.111958 +130.0653 0.420427 +131.0604 3.718845 +132.0683 5.543374 +133.0761 15.451243 +134.0602 0.865283 +140.0491 0.336191 +141.0704 0.370907 +142.0651 2.144821 +143.0604 5.126173 +143.0729 0.455864 +144.0558 0.47634 +144.0808 8.128283 +145.0761 2.944592 +148.087 0.388178 +149.0708 0.545294 +151.0865 0.400001 +154.0653 0.459119 +156.0681 0.378226 +157.0761 0.783654 +158.0961 0.746241 +159.0917 3.913791 +165.0704 0.516148 +167.0729 2.243829 +168.0681 1.377555 +168.0809 3.01035 +169.0763 1.618864 +170.0843 0.540702 +171.0921 0.59135 +181.0762 0.732111 +182.084 1.076569 +182.0961 0.835299 +183.0788 1.098644 +183.0918 1.742173 +184.0871 5.593323 +185.1075 4.462405 +191.0731 0.344176 +193.076 2.272308 +193.0882 0.687904 +194.0838 6.059566 +195.0916 0.328573 +196.0869 0.643869 +197.095 1.154526 +198.1025 1.72445 +199.1104 0.7059 +199.1225 0.489825 +207.0917 2.195784 +208.0996 1.914655 +209.1073 8.66648 +210.1026 10.483104 +211.1105 2.337898 +224.1181 2.696604 +226.1341 100 + +# SampleName = Bisphenol A +# InChI = InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 +# InChIKey = IISBACLAFKSPIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005751999992753554 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.1223 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000110000000000011100010000000100011100011010000101101111000000000000000000000000000 +95.0853 59.97124 +159.1163 86.916295 +169.0863 46.982139 +201.0794 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999958965796 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0757 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +57.0337 0.367504 +65.0383 0.428009 +67.018 0.559622 +68.9972 9.094466 +69.0335 100 +71.0128 5.867556 +81.0336 3.221902 +83.0492 2.2658 +85.0284 62.208612 +93.0335 1.178373 +95.0128 8.397888 +97.0285 4.068121 +99.0077 15.225439 +105.07 1.295646 +107.0492 7.728633 +109.0285 3.870849 +109.0649 0.826689 +111.044 83.499885 +113.0233 44.316177 +119.049 0.465774 +121.0283 0.922919 +121.0397 0.90664 +123.0077 24.885607 +127.0392 0.837196 +129.055 0.764177 +133.0651 2.496703 +137.0234 15.96316 +137.0596 1.613225 +139.039 3.478754 +141.0183 14.264311 +151.0386 0.739761 +151.0755 1.357031 +155.034 7.291361 +157.0498 1.815968 +159.029 3.051868 +161.0602 1.948809 +165.0183 27.117363 +179.0702 3.580707 +183.0289 11.192347 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1234 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +72.0443 3.489042 +72.0808 24.419292 +77.0387 1.268849 +92.0495 4.866531 +100.0757 16.242408 +105.0449 0.302209 +118.0863 100 +120.0444 69.102245 +138.0548 1.806354 +164.0706 6.516122 +192.0657 11.559982 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +92.0498 0.458728 +120.0556 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.0349 9.034595 +118.0413 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800001653093 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0633 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +72.0443 6.655009 +199.0633 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +83.0504 96.013595 +95.014 38.208995 +109.0295 30.531101 +111.0453 100 +125.0606 57.036182 +135.0812 66.325113 +163.0402 45.168775 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +69.0332 1.166037 +111.044 0.991633 +139.039 6.656979 +157.0862 0.211584 +165.0182 4.660779 +179.0702 9.438146 +183.0291 0.889725 +183.1014 0.405083 +185.0809 76.850202 +207.0652 100 +211.06 2.889931 +225.0759 1.339912 +225.1119 1.332942 +235.0962 0.560184 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +118.0412 100 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +116.0491 8.722817 +206.081 45.637674 +222.0906 14.504184 +238.1232 5.445988 +267.1011 100 +282.112 51.9531 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +118.0411 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +77.0384 0.45794 +79.0542 1.339227 +106.0651 1.812204 +134.0714 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.0349 26.150663 +118.0411 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +77.0386 4.838889 +78.0337 0.132332 +78.0463 0.111088 +79.0543 9.298595 +80.0495 0.272542 +89.0385 0.255446 +95.0491 0.293023 +105.0447 1.054672 +106.0652 8.522778 +134.0713 100 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +69.0335 100 +83.049 1.157382 +85.0283 1.139727 +109.0284 2.307613 +111.044 14.802679 +113.0233 1.295633 +123.0077 2.106451 +123.0442 0.935996 +133.0648 0.737042 +137.0233 16.807111 +137.0598 3.273052 +139.039 33.687216 +141.0183 0.987732 +151.0753 3.606319 +155.0341 2.080472 +161.0598 1.111568 +165.0183 41.143727 +179.0702 25.213976 +183.0288 10.624052 +185.0807 10.719702 +207.0652 30.187554 +225.0762 0.812802 +253.1069 3.968805 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +79.0544 0.179735 +134.0713 100 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +65.0386 3.165072 +68.997 54.34101 +69.0334 100 +71.0126 3.70391 +79.0541 1.890829 +81.0334 7.808653 +83.0491 3.734626 +85.0284 14.52971 +91.0544 1.935293 +93.0332 2.38529 +95.0126 9.585797 +97.028 2.138603 +99.0075 8.248425 +105.0699 2.697542 +109.0285 5.387774 +111.0439 20.20163 +121.0397 2.879228 +123.0075 10.731041 +123.0441 2.155179 +137.0234 12.238135 +139.0392 3.918923 +155.0341 2.30193 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +69.0335 0.793615 +111.044 0.675044 +139.0389 5.189805 +165.0182 4.277349 +179.0702 7.84123 +183.0288 0.772698 +183.1011 0.238481 +185.0809 79.511254 +207.0652 100 +211.0599 2.17598 +225.0756 0.863392 +225.112 1.029808 +235.0966 0.379268 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +132.0569 100 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +116.0494 56.429785 +131.0729 54.123232 +132.0809 34.85184 +146.0606 7.592872 +162.0914 13.720069 +222.091 100 +223.0995 24.499104 +235.0747 21.774915 + +# SampleName = Trinexapac-ethyl +# InChI = InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- +# InChIKey = RVKCCVTVZORVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1071 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000100101000100001001110001000101110010011001011110101100111000000000000000000000000000 +68.9971 10.811063 +69.0335 100 +81.0336 1.72947 +83.0493 1.026082 +85.0284 4.426693 +95.0127 1.118963 +97.0283 1.108384 +105.0697 1.352803 +107.0491 1.01023 +109.0283 2.497705 +111.044 17.489765 +113.0233 3.073005 +121.0281 1.231036 +121.0394 0.763945 +123.0076 5.092811 +123.044 0.954849 +133.0647 2.101748 +137.0232 25.50627 +137.0597 3.41417 +139.0389 21.348297 +151.0753 2.338929 +155.0339 6.478037 +161.06 1.331777 +165.0182 17.739227 +179.0701 11.093309 +183.0286 4.436551 +185.0811 1.804633 +207.0655 2.709766 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0385 0.506594 +68.0494 0.176414 +80.0495 0.138432 +92.0494 14.336534 +108.0444 22.741007 +120.0556 0.223468 +156.0114 100 +188.0376 0.931481 +199.0175 0.240926 +231.0433 26.655557 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04820000000904656 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0289 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +133.0405 2.518861 +197.0027 100 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +98.0964 13.256468 +116.107 92.848721 +121.0647 16.960473 +131.0858 2.084362 +133.0647 7.836455 +135.0806 1.233756 +159.0805 31.551888 +161.0961 6.877417 +163.1117 2.814101 +165.0907 3.337273 +176.107 16.191294 +177.091 9.054828 +191.1067 100 +194.1176 14.880635 +201.1279 1.459996 +218.1538 47.104123 +226.1437 28.768028 +233.1546 1.360317 +250.1801 17.902089 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0385 12.968288 +68.0494 5.564952 +79.0176 0.313132 +80.0494 1.430391 +92.0494 68.39071 +93.0572 0.946711 +96.0445 1.512372 +108.0443 100 +110.06 2.358416 +120.0555 1.331835 +156.0114 95.059603 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0385 1.34793 +68.0495 0.551541 +92.0495 23.414007 +108.0444 37.903359 +110.0599 0.221941 +120.0556 0.381003 +156.0115 100 +231.0436 0.687808 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0386 87.661414 +66.0338 0.457958 +68.0494 1.720207 +80.0494 14.896111 +92.0495 100 +93.0573 1.676276 +108.0444 68.023294 +110.06 10.212562 +120.0557 0.612614 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +92.0494 1.653518 +108.0443 2.510704 +156.0114 100 +188.0375 2.824626 +199.0171 0.883597 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0385 43.845056 +68.0494 4.476732 +78.0337 0.735235 +80.0494 3.883856 +92.0494 100 +93.0573 1.363371 +96.0443 0.81931 +108.0443 75.961154 +110.06 11.763785 +120.0553 0.830781 +156.0112 1.252207 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04820000000904656 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0289 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +133.0408 5.443806 +197.0029 100 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +170.1037 7.432676 +212.1507 100 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04820000000904656 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0289 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +197.0024 100 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +79.0543 1.998485 +92.0492 0.278844 +93.0574 1.265619 +106.0652 28.965149 +107.073 18.301145 +116.0496 3.446351 +117.0573 5.98701 +118.0526 0.292894 +118.0651 5.31581 +119.0604 2.556165 +132.0683 4.648409 +133.0761 100 +134.0595 1.546486 +134.0839 22.679168 +144.0558 1.310001 +176.1308 3.14264 +213.0699 2.458404 +255.1223 0.626318 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +53.0383 2.93231 +56.0494 31.5145 +58.0651 8.081692 +72.0807 14.628056 +74.0601 38.656536 +77.0386 21.616271 +79.0542 25.943643 +84.0807 4.515471 +91.0542 44.388874 +93.0699 15.934299 +98.0964 4.116463 +100.1121 6.278768 +103.0542 100 +104.0619 2.822676 +105.0446 5.234622 +105.0698 57.816322 +107.0496 4.224118 +115.0539 8.342106 +116.0623 8.162884 +116.1065 2.363403 +119.0856 2.588938 +120.0575 2.49788 +121.0647 45.787295 +129.07 5.235927 +131.0486 2.707293 +131.0854 7.130245 +133.0648 31.292206 +135.0807 5.234588 +144.0568 12.88203 +148.0761 9.450326 +159.0801 2.182231 +163.0861 7.836373 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +56.0495 42.206263 +58.065 10.616907 +72.0807 36.120868 +74.06 83.409742 +77.0383 7.318673 +79.0541 14.593634 +91.0541 36.954111 +98.0963 16.023643 +103.0542 72.615358 +105.07 60.274307 +115.0547 12.439031 +116.1068 22.207007 +121.0648 84.271153 +131.0857 21.388025 +133.0649 100 +135.0804 17.780633 +148.0759 23.533619 +159.0806 23.26522 +163.0863 33.489533 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +106.065 3.080958 +107.0729 1.425319 +116.0496 0.230486 +117.0572 0.894058 +118.0651 1.073718 +119.0602 0.343851 +132.0676 0.181422 +133.076 50.616378 +134.0838 15.290132 +161.964 0.131041 +175.1229 0.693396 +176.1308 23.943265 +198.0584 0.539503 +213.0693 100 +255.1162 34.215145 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +65.0385 71.354432 +68.0494 3.781128 +80.0494 14.295288 +92.0494 100 +93.0573 3.168364 +94.0653 1.894734 +96.0555 40.250738 +108.0443 87.010491 +110.06 9.495122 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +77.0385 0.812714 +79.0542 6.065213 +80.0495 1.39928 +81.0573 0.64012 +89.0386 0.83147 +92.0494 0.979542 +93.0573 1.442206 +106.0652 63.258899 +107.073 36.679188 +116.0495 7.380175 +117.0573 9.57372 +118.0526 0.927629 +118.0651 7.369623 +119.0604 5.031335 +119.0729 0.346047 +132.0682 10.039313 +133.0761 100 +134.06 2.864598 +134.0838 9.71969 +144.0556 2.204449 +161.1077 0.329852 +172.9781 0.251821 +213.0692 0.413956 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +74.06 3.913591 +98.0964 3.864488 +116.107 22.369184 +133.0649 0.203861 +145.0647 10.880207 +152.0704 0.279578 +162.0913 9.552407 +163.0754 0.3049 +164.0705 1.834477 +173.0596 4.318343 +178.0861 2.97387 +180.1018 5.228563 +190.0863 92.211573 +204.1382 2.571077 +207.1127 3.639567 +208.0968 34.884675 +222.1487 0.58576 +225.1234 100 +232.1331 2.379179 +249.1596 7.209076 +250.1436 9.415646 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +268.1909 100 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 57.459926 +58.0651 41.225932 +72.0807 29.685857 +74.06 48.617548 +77.0386 1.994665 +84.0807 7.81222 +98.0964 5.843793 +100.112 20.460152 +103.0542 6.86284 +115.0541 35.277151 +116.1069 9.881726 +117.0697 13.164368 +127.0542 3.539086 +128.0619 43.108733 +129.0698 100 +141.0697 10.147508 +143.0488 2.117567 +144.0567 2.341332 +145.0647 15.130153 +153.0697 47.179852 +154.0776 19.478816 +155.0602 90.335741 +155.0854 56.338714 +157.0647 21.293543 +165.0697 39.172675 +168.0568 11.085742 +182.0723 2.196679 +183.0805 3.089856 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +176.1301 0.247694 +213.0689 0.333594 +255.1164 100 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +92.0493 0.663942 +94.0651 0.65516 +96.056 0.389423 +108.0442 0.543891 +156.0111 4.516169 +251.0597 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0711 100 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +212.1505 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +104.0503 1.041031 +132.0569 100 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0446 0.390746 +68.0243 1.351771 +75.0552 0.534328 +85.076 0.68808 +86.0349 0.2777 +96.0557 3.07124 +97.0401 0.1911 +100.0506 2.822605 +114.0662 1.840457 +128.0819 1.44581 +138.0773 0.377061 +138.1026 0.778193 +142.0724 2.072629 +142.0971 0.25947 +170.1038 74.197488 +212.1507 100 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +170.1035 7.699409 +212.1505 100 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 14.284468 +58.0287 2.282339 +68.0243 31.93014 +69.0083 29.073507 +71.0603 9.518407 +75.0553 24.637035 +82.0399 1.158418 +83.024 3.479434 +85.0509 0.912843 +85.076 10.97227 +86.0349 16.590313 +96.0556 25.835044 +97.0397 8.468737 +99.0666 1.914784 +100.0506 70.607863 +113.0822 1.429089 +114.0662 24.831609 +128.0818 22.507801 +138.0774 5.385121 +142.0723 32.860632 +168.0883 1.324433 +170.1036 100 +212.1502 4.943847 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0386 13.131203 +68.0495 5.75534 +78.0338 0.878808 +79.0179 0.863472 +80.0496 0.713476 +92.0495 68.141286 +93.0577 0.618683 +96.0446 1.446513 +108.0444 100 +110.0601 2.120121 +120.0558 1.295812 +156.0114 93.398065 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0446 0.251716 +68.0242 1.056167 +71.0601 0.366499 +75.0552 0.591674 +85.0763 0.407857 +86.0352 0.343426 +96.0556 3.039421 +100.0506 2.831942 +114.0663 1.997445 +128.0817 1.46976 +138.1029 1.100873 +142.0725 2.423664 +170.1038 79.166844 +180.1244 0.223011 +184.1193 0.379398 +212.1506 100 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +106.0651 0.18072 +133.0759 2.063144 +134.0835 0.543258 +176.1307 3.566542 +198.058 0.134433 +213.0693 34.946038 +255.1162 100 +273.1262 1.739636 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +89.0384 36.600037 +116.0493 86.406482 +117.0572 39.991941 +118.065 32.266978 +130.065 40.967635 +131.0729 100 +194.0962 39.234987 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +56.0495 11.624569 +58.0652 4.028067 +72.0808 24.758369 +74.0601 40.232317 +91.0539 1.30649 +98.0965 35.596556 +105.0699 2.955357 +107.0853 0.600296 +116.1071 61.216056 +117.0697 0.844315 +119.0856 0.864435 +121.0648 31.454961 +131.0855 3.523882 +133.0649 32.713428 +135.0806 1.541196 +141.0701 0.598449 +144.0571 1.168903 +147.0805 4.114216 +148.0758 5.292633 +151.0749 0.864767 +159.0805 38.24084 +161.0953 1.23053 +163.0864 1.210837 +163.1118 1.939506 +165.0911 7.714411 +169.0761 0.851712 +176.107 14.420423 +177.0911 10.451884 +179.107 1.285399 +191.1067 38.338925 +194.1175 3.27239 +218.154 7.164301 +226.1438 10.077179 +250.1802 2.746624 +268.1908 100 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 2.486091 +58.0287 0.353792 +68.0243 5.511004 +69.0083 4.54571 +71.0604 1.8104 +75.0553 5.044156 +82.04 0.44273 +83.0239 0.507346 +85.076 2.42969 +86.0349 3.036264 +96.0556 9.22222 +97.0397 2.041697 +99.0663 0.320631 +100.0506 15.332136 +113.0822 0.383047 +114.0662 8.684548 +128.0819 7.390965 +138.0774 1.311412 +138.1026 0.4672 +142.0723 12.802522 +170.1037 100 +184.1193 0.389036 +212.1506 25.013637 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 54.605905 +58.0651 36.258804 +72.0807 38.843424 +74.06 75.776105 +84.0807 7.999384 +98.0963 16.557692 +100.1119 28.557076 +103.0544 1.98544 +115.0541 18.199456 +116.1069 33.264705 +117.0696 7.327503 +128.0619 9.713504 +129.0697 67.80727 +141.0698 12.736921 +143.049 4.604871 +145.0646 24.291817 +153.0697 33.22674 +154.0776 10.392777 +155.0602 29.703847 +155.0854 100 +157.0647 50.634557 +165.0697 36.223944 +168.0568 8.451436 +182.0719 3.598601 +183.0803 16.431874 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0444 2.968587 +123.9947 10.664077 +125.0026 47.724958 +126.0108 1.322529 +127.0184 1.404646 +132.9606 100 +133.968 1.41119 +142.0046 1.899709 +153.0214 37.310505 +159.9716 82.984387 +160.9794 82.849035 +165.0214 2.314291 +167.0007 1.749035 +173.9876 1.013315 +181.0162 19.56817 +182.0242 27.484968 +216.993 6.363932 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1122 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +271.1116 100 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0443 8.470591 +62.06 10.082533 +88.0391 0.798507 +132.9602 1.837845 +159.9715 100 +160.9793 14.567008 +174.9955 0.557846 +182.0241 82.75114 +187.9667 1.894377 +216.9927 9.745506 +218.0001 2.339611 +249.0189 79.916541 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 17.530998 +58.0651 22.899009 +72.0807 26.382555 +74.06 40.331158 +86.0964 5.617192 +98.0964 45.488768 +100.1121 4.790323 +116.1069 100 +129.0699 3.32418 +132.1016 1.660083 +141.0697 5.866355 +143.0492 2.38956 +145.0649 7.055272 +153.0702 2.05438 +155.0854 23.048835 +157.0647 43.509794 +165.0699 6.510351 +171.0798 1.58181 +183.0803 91.448518 +218.1174 12.479969 +260.1645 88.820934 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +106.065 2.877692 +107.0729 1.47249 +116.0496 0.329954 +117.0573 0.760074 +118.0651 0.933996 +119.06 0.313789 +132.0678 0.376031 +133.076 48.829769 +134.0838 14.603299 +161.1076 0.25264 +175.1231 0.727537 +176.1307 22.631363 +198.0583 0.445339 +213.0693 100 +255.1161 34.489862 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +116.1068 0.184466 +260.1646 100 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0444 3.891299 +62.06 4.37282 +123.9942 0.552191 +125.0029 1.135079 +132.9606 4.703238 +153.0216 1.797819 +159.9716 100 +160.9793 25.250847 +174.995 0.508336 +181.0167 0.793007 +182.0242 58.334832 +187.9672 0.876864 +216.993 7.328239 +249.0197 2.609771 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +56.0494 30.930824 +58.0652 7.271184 +72.0807 46.745491 +74.06 78.550509 +84.0806 3.042496 +91.0546 6.645483 +93.0699 4.106743 +98.0963 33.760876 +103.0542 8.073706 +105.07 21.267688 +116.1069 53.869219 +119.0853 3.434575 +121.0647 60.955128 +129.0698 4.025828 +131.0855 18.501461 +133.0647 100 +135.0809 7.204285 +141.0701 4.142997 +144.057 5.39565 +147.0804 7.677778 +148.0754 17.543303 +159.0802 54.206224 +163.0866 14.516576 +165.0907 8.653672 +176.1068 9.40231 +177.0911 8.935574 +191.1069 11.626361 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +116.0496 5.536915 +206.0808 37.166241 +222.0909 14.731596 +267.101 100 +282.1119 47.80229 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +72.0808 1.351125 +74.0601 1.509035 +98.0965 1.877773 +116.107 5.222076 +121.0647 1.329957 +133.0652 0.418002 +159.0806 0.995226 +176.1069 0.999593 +177.0908 0.543167 +191.1069 3.746576 +194.1181 0.526524 +218.1543 1.53854 +226.1432 2.524668 +250.1806 1.366072 +268.1904 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0713 100 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1122 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +271.1123 100 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0385 25.852788 +68.0494 8.472171 +78.0337 0.885098 +79.018 0.716138 +80.0495 1.291061 +92.0495 93.965116 +93.0572 0.890131 +96.0444 1.565634 +108.0444 100 +110.06 8.007953 +120.0555 2.157086 +156.0114 20.054588 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0712 100 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 42.139379 +58.0651 35.286085 +72.0808 49.169981 +74.0601 82.950078 +84.0805 5.540359 +86.0965 2.732688 +98.0964 42.001699 +100.1121 23.052495 +115.0542 5.122398 +116.1069 88.269822 +128.062 1.795743 +129.0698 27.414665 +141.07 10.218263 +143.0485 6.075174 +144.0567 1.782452 +145.0648 22.297679 +153.0697 12.781278 +155.0604 5.527166 +155.0855 100 +157.0647 74.192285 +165.0698 27.968551 +168.057 7.509616 +171.0807 5.452405 +183.0804 72.539487 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +56.0495 12.674592 +58.0651 3.153636 +72.0808 27.49984 +74.0601 41.686675 +93.0696 0.807511 +98.0964 37.274045 +100.1125 1.040233 +105.0699 3.115505 +116.107 62.07254 +121.0648 33.19971 +131.0856 4.366728 +133.0648 32.21435 +135.0808 1.273748 +141.0699 1.054594 +147.0805 4.373474 +148.0756 6.23493 +159.0805 39.692057 +161.0958 2.329564 +163.1119 1.70418 +165.091 9.099745 +169.0758 0.899879 +176.107 15.347013 +177.0909 9.346829 +179.1066 2.163007 +191.1067 39.449216 +194.1175 4.308959 +218.1539 7.058836 +226.1438 12.257775 +250.1797 3.842056 +268.1904 100 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0386 85.961524 +66.034 0.675883 +68.0495 2.249284 +80.0495 16.570141 +92.0495 100 +93.0573 2.063674 +96.0446 0.855807 +108.0444 71.292438 +110.06 12.10887 +120.056 0.846623 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +103.0426 27.377103 +104.0507 22.830169 +132.0568 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +92.0494 0.403507 +120.0556 100 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +79.0542 0.564711 +93.0573 0.28969 +106.0652 13.024617 +107.073 6.810421 +116.0495 1.428965 +117.0573 2.471996 +118.0652 3.267767 +119.0604 1.314236 +132.0682 1.45212 +133.0761 100 +134.0839 35.188052 +144.056 0.365372 +161.1073 0.51644 +175.1232 0.829653 +176.1308 17.278486 +198.0584 0.171784 +213.0693 28.887645 +255.116 1.480899 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +116.0496 88.260977 +131.0728 22.444299 +132.0812 33.465662 +162.0909 29.77019 +222.091 100 +235.0761 14.440779 +238.1219 38.070615 +250.0857 16.811436 +254.1171 13.724787 +282.1128 47.318469 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +79.0541 0.535181 +106.0651 13.268421 +107.0729 6.90414 +116.0496 1.624104 +117.0572 2.251036 +118.0651 3.571382 +119.0602 1.148898 +132.0685 1.081922 +133.0761 100 +134.0839 35.739252 +161.1065 0.480285 +175.1225 0.385244 +176.1307 15.064073 +213.0693 26.776167 +255.1172 1.534896 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1122 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +174.1162 1.75913 +210.0464 8.218763 +253.1013 100 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +91.054 15.82221 +116.0494 86.443254 +118.0651 26.694397 +131.0728 100 +132.0806 56.67262 +222.0908 90.477533 +223.0992 34.513066 +235.0753 29.340572 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0383 0.575685 +68.0494 0.384415 +92.0494 15.589346 +108.0443 23.36677 +156.0114 100 +188.0372 0.875973 +199.0164 0.285178 +231.0433 27.232949 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +176.1303 0.467482 +213.0688 2.178322 +255.1166 100 +273.1272 70.613662 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +176.1302 0.49695 +213.0702 0.337408 +255.1164 100 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +77.0385 0.973516 +79.0542 6.355916 +80.0495 1.257669 +81.0573 0.810989 +89.0385 0.74887 +92.0495 1.066609 +93.0574 1.905018 +106.0652 63.227547 +107.073 32.780661 +116.0495 8.72105 +117.0573 10.228751 +118.0525 0.969189 +118.0651 8.740621 +119.0602 5.243316 +132.0683 10.169029 +133.0761 100 +134.0601 3.326645 +134.0838 10.005763 +144.0555 2.526503 +161.1071 0.466239 +176.13 0.642521 +255.1212 2.106129 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +116.0494 65.730399 +118.0654 11.786039 +131.0728 73.249623 +132.0806 51.728433 +162.0911 18.753384 +194.0963 18.024903 +222.0911 100 +223.0994 14.61534 +235.0751 30.579894 +238.1225 15.718573 +254.1164 10.478348 +267.1023 13.62406 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0493 1.267752 +93.0575 0.315573 +107.0606 0.27917 +133.0638 0.158181 +134.0712 100 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0385 25.861105 +68.0494 8.642274 +78.034 0.818235 +79.0182 0.684404 +80.0495 1.242463 +92.0495 95.813104 +93.0574 1.417882 +96.0442 1.757181 +108.0443 100 +110.06 8.383118 +120.0556 1.89084 +156.0113 21.341894 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +170.1033 0.457928 +212.1505 100 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +89.0385 91.783476 +91.0542 39.072404 +116.0493 100 +117.0572 37.911551 +118.065 52.028324 +130.065 64.076931 +131.0728 41.62773 +165.0696 28.304176 +178.0773 35.732913 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1122 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +174.1156 100 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0385 1.788381 +68.0494 0.859265 +92.0494 23.036864 +108.0443 37.417552 +156.0113 100 +231.0433 0.755132 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0037999999733528966 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0434 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +65.0385 42.136326 +68.0495 4.789199 +79.0182 0.515664 +80.0495 4.345831 +92.0495 100 +93.0571 1.059519 +96.0443 0.84026 +108.0443 71.699078 +110.06 11.014933 +120.0556 0.755444 +156.0108 2.577448 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +133.0752 0.340762 +176.1305 0.324559 +213.0687 1.956501 +255.1164 100 +273.1269 71.336369 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +86.0964 3.287162 +90.0549 0.736393 +98.0964 16.240531 +116.107 80.053401 +129.0698 1.945509 +132.1018 6.081726 +141.0697 5.257286 +145.0645 0.527626 +153.0701 0.539223 +155.0854 3.432747 +157.0648 33.349406 +165.0697 1.369836 +168.0569 0.320464 +183.0804 100 +200.1068 1.761315 +218.1174 19.62037 +225.1272 1.46948 +242.1537 6.866074 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1122 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +174.1159 2.768254 +210.0468 6.699304 +253.1015 100 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +65.0384 0.91079 +68.0493 1.052069 +92.0494 20.409998 +93.0574 0.777653 +94.065 11.406943 +96.0555 13.102596 +108.0443 32.161434 +112.0338 0.669027 +156.0113 87.260513 +158.0018 9.244845 +176.0121 0.931681 +185.0816 2.908633 +233.0503 1.164972 +251.0595 100 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +92.0493 0.568086 +94.0652 0.402999 +96.0552 0.301221 +108.0441 0.889883 +156.0111 4.439025 +158.0019 0.483898 +251.0597 100 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04820000000904656 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0289 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +229.0288 100 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +116.0493 100 +118.0648 20.557211 +131.0729 87.6457 +194.0962 28.263142 +222.0911 39.142104 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 0.630523 +58.065 1.100722 +72.0807 1.103995 +74.0599 1.269464 +86.0964 0.711146 +98.0964 2.651293 +116.1069 8.832881 +145.0643 0.155891 +157.0647 2.436707 +183.0803 6.736161 +218.1174 2.63851 +242.154 0.532784 +260.1647 100 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04820000000904656 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0289 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +133.0412 13.988267 +197.0026 100 +229.0289 14.915116 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 55.310768 +58.0651 40.446072 +72.0808 28.356953 +74.0601 58.026963 +77.0383 2.679233 +84.0808 9.701982 +98.0964 5.127916 +100.112 27.503568 +103.0545 5.507446 +115.0542 37.7291 +116.1068 8.716974 +117.0699 11.610957 +127.0543 7.772752 +128.062 50.459104 +129.0698 92.985047 +141.0701 9.930789 +144.0564 4.394934 +145.0646 17.766179 +153.0698 47.103896 +154.0776 22.6153 +155.0603 100 +155.0855 52.409368 +157.0645 22.199482 +165.0698 36.012455 +168.057 13.433128 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +56.0494 0.256382 +72.0808 1.038299 +74.06 1.546936 +98.0964 1.701435 +116.107 5.505393 +121.0648 1.190848 +133.0647 0.36887 +159.0804 1.333453 +165.0912 0.313253 +176.107 1.231734 +177.0911 0.645813 +191.1066 3.572202 +194.1177 0.516139 +218.154 1.460589 +226.1438 2.281603 +250.18 1.31905 +268.191 100 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +268.191 100 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04820000000904656 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0289 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +133.0402 3.811248 +197.0026 57.511951 +229.0289 100 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +68.0243 0.191704 +86.0349 0.27224 +96.0555 0.653251 +100.0509 0.369002 +114.0662 1.679188 +128.0816 0.282347 +138.1028 0.805783 +142.0725 1.016557 +170.1038 100 +184.1194 0.501541 +212.1513 5.058913 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 16.487988 +68.0494 10.475123 +78.034 1.656546 +80.0493 1.795369 +92.0494 67.4659 +93.0575 1.527993 +94.0648 3.825191 +96.0447 2.329592 +96.0556 31.534026 +108.0443 100 +110.0601 4.898735 +156.0112 23.886927 +158.0018 4.71355 +185.0822 5.463615 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 14.812646 +58.0286 2.233401 +68.0243 29.421462 +69.0083 26.452445 +71.0603 10.616286 +75.0553 25.98388 +82.04 2.227082 +83.0239 3.411956 +85.0761 12.902261 +86.0349 16.562168 +96.0556 28.143898 +97.0396 8.572394 +99.0664 3.043143 +100.0505 66.797416 +114.0662 23.373845 +128.0818 27.568338 +138.0773 4.426649 +142.0723 32.189259 +153.0763 0.938192 +168.0883 1.290397 +170.1036 100 +212.1505 5.10177 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 29.852228 +58.0287 6.633028 +68.0243 63.90323 +69.0083 44.624938 +71.0604 12.364331 +75.0553 31.279792 +82.04 4.709163 +83.024 6.248456 +85.0761 11.653732 +86.0349 24.397833 +96.0556 23.969867 +97.0397 9.696669 +99.0662 2.135575 +100.0506 100 +114.0662 15.344923 +128.0819 19.384903 +138.0778 3.082127 +142.0723 26.998093 +170.1035 25.590259 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0446 2.818594 +68.0243 7.078268 +69.0083 4.775248 +71.0604 2.326946 +75.0553 5.413723 +82.0402 0.412826 +83.0239 0.536561 +85.076 2.758183 +86.0348 3.438839 +96.0556 9.670764 +97.0397 2.224055 +100.0506 15.752989 +114.0662 9.368832 +128.0819 7.877818 +138.0774 1.146819 +138.1024 0.62486 +142.0723 12.359375 +168.0874 0.437513 +170.1037 100 +180.1243 0.400615 +212.1504 28.488295 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +65.0385 36.615933 +68.0494 7.305706 +80.0495 4.800041 +92.0494 95.613806 +93.0572 1.757063 +94.0652 2.667639 +96.0556 32.419095 +108.0443 100 +110.06 8.122781 +147.0352 1.656776 +156.0114 1.939077 +158.0022 2.291006 +185.0819 2.385338 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +56.0495 30.426785 +58.0652 6.669858 +70.0652 1.092646 +72.0808 43.905166 +74.0601 70.467229 +79.0542 2.67356 +84.0808 3.096203 +91.0542 8.773015 +93.0698 2.332851 +98.0964 35.511272 +100.1121 3.42738 +103.0542 6.366926 +105.0699 20.343632 +107.0491 1.773653 +107.0857 1.454341 +115.0542 1.316775 +116.107 55.797818 +117.07 2.504924 +119.0857 2.962012 +121.0648 62.538712 +129.07 4.233982 +131.0492 2.337742 +131.0856 15.695882 +133.0648 100 +135.0804 7.029031 +141.0699 2.933622 +144.0569 4.616899 +147.0805 10.249284 +148.0757 20.911118 +151.0753 1.643552 +159.0804 46.679154 +161.0959 1.659568 +163.0866 17.842382 +163.1116 1.81795 +165.091 7.565146 +169.0752 1.800659 +176.107 5.357278 +177.0911 5.404898 +191.1066 14.25306 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 26.674562 +58.0287 4.69175 +68.0243 62.652652 +69.0083 45.40099 +71.0604 13.825031 +75.0553 34.170673 +82.0399 3.419898 +83.024 5.873919 +85.0509 2.577781 +85.076 10.579908 +86.0349 23.212882 +96.0556 27.118084 +97.0396 9.0806 +99.0665 2.172264 +100.0505 100 +114.0662 18.316723 +128.0818 19.555888 +138.0773 3.46819 +142.0722 22.414581 +153.077 1.628065 +168.0874 0.844224 +170.1036 25.526168 + +# SampleName = Atraton +# InChI = InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = PXWUKZGIHQRDHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +86.0349 0.22468 +96.0556 0.582217 +100.0505 0.486433 +114.0661 1.463863 +128.0818 0.208477 +138.1026 0.605338 +142.0723 1.003426 +142.0973 0.114885 +170.1037 100 +184.1191 0.337661 +212.1505 3.689837 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +65.0385 0.85205 +68.0495 0.682868 +92.0494 18.073292 +94.0651 10.120671 +96.0556 13.148396 +108.0444 32.273389 +156.0114 85.810262 +158.0018 9.256441 +176.0118 0.896083 +185.0821 3.491035 +251.0596 100 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0444 0.603102 +62.06 1.576964 +88.0394 0.414264 +159.9715 4.98847 +160.9789 0.715018 +182.0243 6.731627 +187.966 0.375896 +249.0193 100 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0444 1.855342 +88.0393 0.779028 +159.9716 53.349004 +160.9797 0.672577 +182.0243 100 +187.9664 13.021915 +216.9934 2.226698 +218.0009 3.889724 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +60.0444 3.011396 +62.0599 2.326488 +123.995 3.107277 +125.0026 11.467498 +132.9606 30.81325 +153.0214 12.188243 +159.9716 100 +160.9793 44.791771 +165.0215 1.422651 +173.9869 0.544754 +174.9946 0.634038 +181.0165 7.78192 +182.0241 42.569979 +216.9926 5.564726 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0386 42.510383 +66.0338 0.368424 +92.0495 23.289195 +120.0555 100 + +# SampleName = Bisphenol A +# InChI = InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 +# InChIKey = IISBACLAFKSPIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005751999992753554 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.1223 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000110000000000011100010000000100011100011010000101101111000000000000000000000000000 +95.0856 9.190398 +147.117 7.046975 +219.09 11.971858 +229.1216 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.0348 0.321179 +118.0412 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +92.0494 3.777131 +108.0444 8.918898 +155.0688 2.123569 +156.0113 22.935281 +156.0766 27.017838 +218.0228 6.441309 +245.1031 11.334625 +311.0807 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0385 4.454123 +68.0494 3.633205 +92.0494 26.632071 +93.0572 2.639547 +96.044 1.189289 +108.0443 53.952525 +127.0499 2.79073 +154.0609 6.371808 +155.0689 11.16025 +156.0113 56.250027 +156.0767 100 +173.0583 5.476109 +218.0228 9.98088 +230.0796 5.513881 +245.1031 19.087619 +311.0806 9.274804 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.035 1.16094 +118.0412 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +103.0428 0.626651 +104.0505 1.024563 +132.0569 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +103.0426 4.102069 +104.0502 3.112309 +132.0568 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.0348 26.910967 +118.041 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +103.0426 4.243456 +104.0506 6.419489 +132.0568 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +77.0387 0.301545 +79.0542 2.048179 +106.0652 2.640952 +134.0713 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +132.0569 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +103.0423 13.272884 +104.0502 16.407511 +132.0567 100 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +56.0495 0.29431 +72.0807 0.453875 +74.0599 1.200109 +98.0963 0.826416 +116.1068 2.132778 +145.0651 0.636511 +162.0915 0.522434 +178.0859 0.399821 +190.086 4.470868 +207.1123 0.27097 +208.0969 1.230098 +225.1229 5.808367 +249.1594 0.940206 +250.1437 0.174928 +267.1705 100 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 15.072843 +68.0495 8.906928 +78.0338 1.227825 +80.0493 1.419984 +92.0494 68.685431 +93.0573 1.751556 +94.065 4.45924 +96.0444 1.732876 +96.0556 27.640435 +108.0444 100 +110.0601 3.68141 +112.0336 0.815781 +156.0113 21.728324 +158.0018 5.072145 +185.0823 6.007085 +251.0609 2.472855 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +103.0425 12.932511 +104.0503 9.022639 +132.0568 100 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +267.1703 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +108.0443 0.400797 +156.0773 0.762269 +311.0808 100 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +56.0495 0.293359 +72.0808 0.414031 +74.0601 1.013978 +98.0964 0.862759 +116.107 2.464081 +145.0648 0.657962 +162.0913 0.47888 +164.0707 0.204624 +173.06 0.252383 +178.0862 0.509915 +190.0862 4.687629 +204.138 0.133836 +207.1121 0.209987 +208.0967 1.177622 +225.1234 6.237654 +249.1596 1.013167 +250.1439 0.19293 +267.1706 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0385 66.382081 +67.029 6.531244 +68.0494 5.607435 +80.0494 16.649783 +82.0287 5.047942 +92.0494 100 +93.0573 4.909273 +99.0552 3.878825 +108.0443 96.780145 +110.0347 6.001568 +110.0599 8.80164 +113.0582 2.484453 +124.0504 5.310697 +126.0662 2.136153 +141.0531 16.296666 +154.0609 18.23738 +156.0767 21.472339 +172.0503 4.467745 +173.0582 7.97887 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +92.0494 2.282338 +108.0443 14.438293 +127.0498 1.048086 +141.0528 0.706072 +156.0113 76.544264 +156.0767 100 +218.0229 60.819704 +230.0793 1.167969 +245.1031 90.586893 +247.1186 1.438747 +293.0698 4.272547 +311.0814 1.667416 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +92.0495 4.3408 +94.0651 0.340676 +101.0168 0.542362 +108.0444 9.259669 +156.0115 100 +162.963 1.509835 +190.0431 2.629633 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +65.0385 7.801566 +68.0495 6.852594 +92.0495 44.233452 +94.0651 8.048725 +96.0556 29.549635 +108.0444 92.911386 +147.0352 0.954633 +156.0113 100 +158.0018 10.558082 +185.0821 5.634184 +251.06 7.898683 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +56.0494 22.911172 +58.0651 3.001704 +72.0807 8.595031 +74.06 28.24281 +77.0385 5.873292 +79.0542 10.947857 +84.0806 1.708323 +89.0385 21.363246 +91.0542 35.337888 +93.0698 12.553089 +98.0964 3.106497 +100.112 2.782204 +103.0542 3.891226 +105.0446 1.585644 +105.0698 17.521743 +106.0651 20.128337 +107.0491 41.846595 +115.0542 19.529231 +116.0494 6.371057 +116.1069 1.130749 +117.0334 5.815452 +117.0574 2.071354 +117.0698 22.808227 +119.0491 12.223303 +121.0647 10.619627 +122.0599 3.775108 +131.0491 3.01162 +133.0647 51.830613 +134.0599 17.027187 +144.0806 1.565667 +145.0647 100 +147.0439 5.143876 +155.0603 2.708858 +162.066 6.704148 +162.0914 1.278897 +190.087 1.786188 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +107.0375 1.518408 +122.0361 3.16307 +124.0153 12.051 +130.0536 2.904676 +131.0377 13.38102 +131.0615 10.179581 +132.0567 4.418896 +139.0385 0.636534 +144.0564 1.199604 +154.0622 7.846059 +155.0048 7.605266 +156.0126 3.798504 +156.0567 15.38874 +161.0721 9.881678 +171.0235 5.975129 +172.052 1.892996 +173.0595 9.72816 +174.0673 19.95723 +177.0668 8.119654 +185.039 7.18963 +187.0753 1.747789 +188.0464 7.425904 +195.0234 100 +196.0183 6.107229 +198.0548 2.758011 +199.0625 6.598556 +200.07 4.384966 +213.0781 3.530038 +215.0572 28.333569 +220.0186 2.611995 +229.0728 31.541688 +230.0807 86.031855 +245.1041 12.316485 +253.0288 3.973625 +277.04 15.735443 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0146 3.583359 +65.9985 2.603964 +66.0098 22.984688 +122.0363 6.167514 +124.0148 2.630819 +130.0535 2.290793 +131.0487 2.093062 +131.0618 3.527434 +144.0574 1.963221 +154.0616 7.543568 +171.0233 5.438895 +173.0596 1.869097 +174.0673 7.141236 +195.023 7.767622 +199.0619 5.943371 +215.0572 11.821999 +229.0722 8.024336 +230.0807 12.361262 +309.0662 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +309.0661 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0147 34.150072 +65.9985 30.454648 +66.0098 100 +122.0359 84.804542 +131.0611 19.701738 +139.0385 47.833632 +154.062 25.062015 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +174.0679 0.389231 +195.0234 0.526099 +230.0804 1.363835 +309.066 100 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +56.0494 10.329308 +58.0651 1.82427 +72.0808 15.026708 +74.0601 35.61574 +84.0808 0.580455 +91.0543 0.734953 +98.0964 18.37545 +107.0491 1.235293 +116.107 34.999097 +119.049 1.797462 +121.0648 2.76044 +122.0602 0.41174 +133.0648 5.061546 +145.0648 43.374583 +147.044 2.380618 +152.0705 2.522561 +161.0596 0.591587 +162.0913 10.124205 +163.0751 2.542963 +164.0706 11.240622 +173.0597 7.316225 +178.0862 22.571998 +180.1017 1.662326 +190.0862 76.554391 +204.138 1.568032 +207.1126 1.106891 +208.0968 21.479834 +225.1233 30.188497 +232.1329 0.767053 +249.1596 3.45185 +250.1437 1.11399 +267.1704 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +65.0386 6.87011 +68.0494 5.088832 +80.0494 1.165696 +92.0495 46.715505 +96.0443 1.401607 +101.0167 11.5226 +108.0444 88.239473 +156.0114 100 +190.0429 1.226744 +256.0212 3.552131 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +230.0804 0.586363 +309.066 100 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1122 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +253.1028 28.647292 +271.1117 100 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1122 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +174.1166 61.683303 +253.1009 100 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +56.0495 42.007985 +58.0651 9.136636 +70.0654 1.468244 +72.0808 33.087817 +74.06 70.182129 +77.0386 5.231666 +79.0542 19.297818 +84.0808 4.458067 +91.0542 33.157458 +93.0699 8.898938 +98.0964 19.52291 +100.112 9.83468 +103.0542 58.418453 +104.0623 1.905528 +105.0699 71.052578 +107.0493 1.973009 +115.0541 7.539701 +116.0619 5.714824 +116.1069 22.561678 +117.07 5.938383 +119.0496 2.276899 +119.0855 4.260014 +120.0568 3.926478 +121.0648 78.123217 +129.0698 7.820814 +131.0494 5.414875 +131.0855 18.849795 +133.0648 100 +135.0804 8.453622 +141.0698 7.329155 +144.057 11.252005 +147.0803 5.46506 +148.0757 20.919882 +159.0805 22.246621 +163.0865 28.027138 +165.0913 2.141851 +177.0907 1.821934 +191.1072 3.31733 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 49.284982 +58.0651 39.621866 +72.0807 39.373052 +74.06 69.29336 +84.0808 6.054471 +98.0964 18.995226 +100.112 30.258052 +115.0542 14.998366 +116.1069 34.621325 +117.07 5.71919 +128.0618 10.327702 +129.0698 64.664062 +141.0696 10.425689 +143.0858 1.829471 +144.0571 3.017589 +145.0647 22.484907 +153.0697 28.01041 +154.0774 7.537601 +155.0602 32.753381 +155.0855 100 +157.0646 54.198437 +165.0696 32.853545 +168.0567 10.028289 +183.0801 12.995676 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +65.0386 75.974569 +68.0492 3.139114 +80.0495 15.7845 +92.0495 100 +100.009 2.475516 +101.0167 15.263981 +108.0444 79.061407 +110.0601 7.775042 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +65.0386 11.744796 +68.0495 9.081502 +78.0335 0.893917 +81.0447 2.042482 +92.0495 53.13042 +93.0574 3.313811 +95.0603 8.883183 +96.0446 1.323682 +108.0444 81.323663 +110.0602 3.196286 +122.0713 6.53712 +123.0792 4.41181 +124.0869 100 +149.0233 3.093921 +156.0113 23.354689 +186.0333 28.134295 +204.0437 10.105209 +213.1133 12.072689 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +92.0494 1.262643 +108.0444 1.632402 +122.0712 0.366575 +124.0869 12.887637 +149.0233 2.363 +156.0113 10.735445 +186.0333 100 +204.0437 14.927196 +213.1134 1.13721 +261.0806 0.987483 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +65.0386 65.735619 +68.0496 9.08578 +80.0494 18.806205 +81.0446 2.321791 +82.0652 6.092809 +92.0494 91.811942 +93.0573 6.702688 +95.0603 12.029281 +96.068 4.525533 +107.0603 11.943149 +108.0443 92.316058 +110.0602 8.65057 +123.0788 3.23739 +124.0869 100 +125.0709 13.545008 +186.0351 3.986575 +213.1138 1.920709 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +97.9944 11.339857 +156.0127 100 +190.0444 5.678516 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +63.9624 4.103399 +65.0146 1.975718 +92.0504 4.181201 +97.9943 46.261976 +156.0126 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +63.9624 20.52112 +65.0145 6.98585 +92.0505 24.504042 +97.9945 99.459592 +156.0127 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +63.9625 36.992613 +65.0145 18.405831 +92.0503 33.071896 +97.9944 100 +156.0124 31.633245 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +124.0869 0.32267 +149.0238 0.833132 +156.011 0.622153 +186.0342 1.370131 +279.0911 100 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +754.4355 3.822164 +772.4476 100 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +83.0491 84.743731 +88.0757 100 +98.0967 18.153711 +114.0917 14.145854 +132.102 14.06695 +174.113 15.599316 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +92.0494 3.469213 +108.0444 18.53192 +127.0502 1.041308 +141.0529 0.872806 +154.0606 0.771146 +156.0114 74.744824 +156.0768 93.102983 +218.023 67.505328 +230.0801 1.470011 +245.1032 100 +247.1191 1.833312 +293.0705 5.409877 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0147 26.786146 +65.9987 17.376352 +66.0098 100 +92.0256 17.355325 +122.036 49.680681 +131.0619 19.959927 +132.0569 7.144583 +139.0385 27.381513 +144.0564 8.598419 +154.0621 18.850173 +172.0524 5.530174 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +56.0494 16.963167 +58.0651 2.100192 +72.0808 17.447141 +74.06 38.116692 +84.0807 1.078931 +91.0542 4.090713 +93.0698 2.948531 +98.0964 15.488324 +100.112 1.776335 +105.0698 2.091233 +106.0651 1.330956 +107.0491 6.223253 +116.1069 18.145301 +117.0698 3.053534 +119.0491 5.643436 +121.0647 13.232417 +122.06 2.199837 +131.0492 1.081622 +133.0647 29.311318 +134.06 2.907712 +136.0753 1.083022 +144.0808 0.471635 +145.0648 100 +147.0439 6.994735 +147.0805 1.007188 +152.0705 3.051844 +161.0594 1.34563 +162.0662 5.017376 +162.0913 7.108141 +163.0753 2.886592 +164.0705 13.994049 +173.0596 7.143335 +178.0861 20.139134 +190.0862 29.63582 +204.1377 0.591378 +208.0967 4.446474 +225.1239 2.46867 +267.1699 4.340025 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +92.0494 1.168269 +101.0164 0.393093 +108.0443 1.972415 +156.0113 10.070367 +172.9728 0.285389 +256.021 100 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +92.0495 1.612896 +95.0602 0.163092 +108.0443 1.698153 +122.0711 0.285779 +124.0869 13.929984 +149.0233 0.895457 +156.0113 11.931132 +186.0333 100 +204.0437 16.7905 +213.113 1.306564 +261.0799 0.911723 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0385 13.357193 +68.0494 7.697795 +72.0443 2.025433 +92.0494 55.277255 +93.0572 2.255504 +99.0554 1.856332 +108.0443 91.13265 +110.0599 3.634875 +124.0504 1.39584 +125.0584 2.60541 +126.0662 2.212054 +127.0501 6.598811 +140.0456 1.86327 +141.0531 5.052931 +154.0611 16.884987 +155.0688 5.072483 +156.0114 20.790649 +156.0767 100 +157.0484 2.016323 +173.0581 15.985028 +218.023 1.82865 +230.0797 4.880185 +245.104 4.730706 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +97.9943 7.766266 +156.0127 100 +190.0443 3.020205 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +156.0117 0.442696 +311.0811 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +65.0385 1.155479 +68.0495 1.389982 +92.0495 17.298239 +101.0168 5.954901 +108.0444 34.392511 +149.0141 0.547518 +156.0114 100 +190.043 1.068956 +256.0208 46.19627 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +309.0664 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +107.038 1.516968 +122.0362 1.025582 +124.0149 5.228872 +130.0537 1.236867 +131.0374 10.100771 +131.0487 2.986601 +131.0615 5.008688 +132.0567 2.540402 +154.0619 4.896602 +155.0045 5.049426 +156.0123 2.58068 +156.0567 11.047025 +161.0718 5.28296 +171.0231 5.123537 +173.0595 5.557691 +174.067 18.183136 +177.0669 6.358179 +185.0386 3.883295 +187.0756 1.138973 +188.0464 7.078035 +195.0232 100 +196.0185 2.315922 +198.0539 2.341853 +199.0619 3.409017 +200.0704 2.061368 +213.0784 2.691999 +215.0572 22.803779 +220.0185 1.316731 +229.0728 21.317345 +230.0805 76.828813 +245.1042 10.1043 +253.03 2.793576 +277.0394 11.556747 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +65.0385 16.76851 +68.0495 11.601562 +78.0338 1.019792 +80.0494 1.825873 +92.0495 72.268758 +96.0444 1.29683 +100.0088 1.340072 +101.0168 12.064636 +108.0444 100 +110.0601 6.219556 +156.0113 22.77445 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 37.133668 +67.029 1.440086 +68.0494 6.558473 +80.0494 3.987058 +92.0495 93.004766 +93.0572 1.577081 +94.0648 1.71461 +96.0556 34.467549 +108.0444 100 +110.06 8.348407 +156.0109 2.960624 +185.0824 3.690556 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +92.0494 3.974119 +94.0651 0.272875 +101.0166 0.516688 +108.0444 8.276842 +156.0114 100 +162.9629 1.20901 +172.9722 0.382463 +190.0433 1.885052 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 6.279161 +68.0495 6.230224 +92.0495 45.415466 +94.0651 8.354271 +96.0556 31.032282 +108.0444 90.979613 +156.0114 100 +158.0018 10.581565 +176.0121 1.711203 +185.0822 6.870336 +251.0594 8.733483 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0385 35.756433 +67.0291 3.739746 +68.0495 8.631023 +80.0492 5.914033 +89.0711 3.8517 +92.0495 91.565521 +93.0572 3.149568 +99.0551 4.3064 +108.0444 100 +110.0349 3.112088 +110.06 9.289702 +113.0579 1.876821 +124.0506 4.702107 +125.0587 3.28212 +127.0501 4.340285 +140.0453 2.179833 +141.0533 14.685775 +154.0611 18.105201 +156.0107 3.259145 +156.0767 58.686481 +172.0499 1.898212 +173.0585 13.735907 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +65.0386 42.103261 +68.0495 8.018355 +78.0338 1.169822 +80.0496 2.693392 +92.0495 100 +100.0091 1.926012 +101.0168 14.3552 +108.0444 89.331019 +110.0601 10.744473 +120.0556 1.706613 +156.0112 2.472179 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0146 10.985438 +65.9984 15.293423 +66.0098 100 +122.0359 41.940571 +131.0618 24.357809 +139.0385 11.637774 +144.0563 17.513419 +154.062 37.28279 +171.0233 21.818322 +174.0673 15.404371 +229.0729 12.29011 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +90.0348 19.546447 +118.041 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +97.9943 28.650686 +156.0125 100 +254.0059 55.229236 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0145 4.242296 +66.0098 21.45244 +122.0361 3.584429 +131.0616 2.7389 +144.057 3.014744 +154.0622 9.506482 +171.0237 3.997427 +174.0675 8.094616 +195.0236 10.087329 +199.0621 5.153402 +215.0567 6.954826 +229.0734 6.982312 +230.081 13.446145 +309.0661 100 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +77.0387 0.233178 +79.0543 1.744004 +80.0495 0.279342 +92.0495 0.24839 +93.0573 0.880612 +106.0652 31.623298 +107.073 18.064431 +116.0495 3.467105 +117.0573 5.67535 +118.0651 5.25435 +119.0604 3.220985 +119.0729 0.360092 +132.0681 4.386475 +133.0761 100 +134.0599 1.758262 +134.0838 21.05716 +144.0555 1.31971 +161.1075 0.276974 +161.9645 0.212927 +175.1232 0.325262 +176.1308 3.62192 +213.0691 2.613926 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 64.795586 +67.0291 1.60071 +68.0494 2.281017 +80.0494 13.802105 +92.0495 100 +93.0572 2.081181 +96.0556 36.03308 +108.0443 82.367184 +110.06 8.1805 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +65.0387 3.99031 +68.0495 5.505759 +92.0495 31.503191 +93.0574 1.778819 +95.0602 2.115933 +108.0443 65.732201 +122.0714 3.418179 +123.0789 2.400021 +124.0869 100 +149.0234 4.069957 +156.0113 69.408001 +186.033 82.453796 +204.0436 34.716808 +213.1137 16.245692 +279.091 16.666773 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +103.0428 13.584779 +104.0506 10.812714 +132.0568 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +63.9624 65.422901 +65.0146 44.280211 +92.0506 30.541369 +97.9944 100 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +86.0964 4.57353 +90.055 0.882237 +98.0964 17.138302 +116.107 82.029917 +129.0697 2.610967 +132.1018 6.626417 +141.0699 5.454977 +155.0854 3.47385 +157.0647 33.65901 +165.0698 1.819708 +171.0808 0.454635 +183.0805 100 +200.1076 1.509939 +218.1175 24.200997 +225.1268 0.715137 +242.1538 7.70282 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +92.0494 11.155907 +94.0651 7.488426 +96.0557 3.423608 +108.0443 13.204541 +156.0114 100 +158.0017 8.930175 +174.0217 3.104848 +185.082 1.444761 +233.0487 5.398637 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +267.1704 100 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +56.0494 17.907058 +58.0651 2.812814 +72.0807 11.569062 +74.06 31.640382 +77.0388 1.57937 +79.0542 2.931792 +84.0808 1.130834 +89.0385 3.18215 +91.0541 11.65732 +93.0697 9.380336 +98.0964 6.326516 +100.1119 1.78858 +105.0699 5.240035 +106.065 6.756372 +107.0491 13.356139 +116.0497 2.372396 +116.1068 7.63241 +117.0334 2.379952 +117.0699 8.631596 +119.0492 11.292133 +121.0648 13.90114 +122.06 3.126607 +131.0491 1.187857 +133.0648 45.909355 +134.0601 12.157855 +136.0763 1.383053 +145.0647 100 +147.0439 6.064072 +152.0698 0.94768 +155.0611 0.923059 +162.0661 9.728661 +162.0913 2.246443 +163.0759 1.800375 +164.0709 5.384867 +173.0589 1.76165 +178.0859 4.271568 +190.087 2.84905 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +132.0569 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +103.0429 19.521743 +104.0506 24.074128 +132.0569 100 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +65.0386 28.836923 +68.0495 8.739234 +78.0337 1.272899 +80.0495 4.35076 +81.0447 4.105313 +92.0495 75.574646 +93.0573 4.246653 +95.0604 12.888006 +96.068 2.588896 +107.0601 2.409761 +108.0444 84.39409 +110.0602 6.674689 +122.071 4.768232 +123.0787 2.724492 +124.0869 100 +125.0709 5.349455 +149.0239 2.569134 +156.0111 3.20944 +186.0336 6.862298 +213.1133 5.81902 +279.0924 2.610745 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +65.0385 14.261306 +68.0494 9.514688 +78.0338 1.332405 +80.0493 2.010039 +92.0495 67.256659 +96.0445 2.721089 +101.0168 11.796218 +108.0444 100 +110.06 4.474229 +120.0558 1.172993 +156.0113 23.592339 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +92.0495 4.006544 +108.0444 6.635012 +124.087 17.676095 +149.0232 1.693208 +156.0114 15.395597 +186.0332 43.955325 +204.0438 18.456866 +213.1136 3.597561 +279.091 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0386 4.149179 +68.0495 3.633143 +92.0494 24.983801 +93.0575 1.398611 +108.0444 54.576079 +127.0499 2.781951 +154.0608 5.747765 +155.0688 8.367933 +156.0113 55.417708 +156.0768 100 +173.0586 5.308781 +218.0229 9.312289 +230.0795 4.527309 +245.1032 19.591449 +311.08 9.957014 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0385 0.343078 +92.0494 4.380497 +108.0444 9.335721 +155.0685 1.310645 +156.0114 23.5534 +156.0768 29.900656 +218.023 6.716508 +245.1033 11.892149 +311.0809 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0386 69.424331 +67.0291 10.539499 +68.013 4.451402 +68.0497 5.336994 +80.0495 20.234473 +82.0287 7.8921 +92.0495 99.195935 +93.0575 4.880046 +108.0444 100 +110.0352 6.798047 +110.0601 9.813053 +113.0589 4.104545 +124.0505 4.797998 +126.0661 2.356369 +141.0534 18.090039 +154.061 14.867092 +156.0767 24.791018 +157.0472 2.181508 +173.0576 11.780543 +311.0815 4.056879 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +74.06 4.080771 +98.0964 4.329862 +116.1069 21.573953 +145.0648 12.324728 +152.0695 0.323498 +162.0913 10.662552 +164.0705 1.874445 +173.0596 4.67023 +178.0862 2.95533 +180.1019 5.847599 +190.0863 94.021247 +204.1382 3.219208 +207.1126 4.004792 +208.0968 35.12001 +222.1493 0.572167 +225.1234 100 +232.1331 3.270022 +249.1594 7.869092 +250.1436 9.477298 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +56.0495 9.453419 +58.0651 1.775601 +72.0808 15.669785 +74.06 38.341628 +91.054 0.861186 +98.0964 20.8461 +107.049 1.085451 +116.107 32.842735 +119.0492 1.482528 +121.0648 2.876662 +133.0647 5.452423 +145.0648 43.528255 +147.0441 2.484523 +147.0808 1.023853 +152.0706 2.831307 +162.0914 10.829129 +163.0754 2.077917 +164.0705 9.991727 +173.0596 7.34946 +178.0862 22.708574 +180.1025 1.855745 +190.0862 76.531895 +204.1377 1.859448 +208.0966 19.429837 +225.1231 28.862528 +249.16 3.115167 +250.1444 1.194226 +267.1703 100 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +56.0494 16.327347 +58.0651 2.545398 +72.0807 19.020217 +74.06 41.053667 +84.0805 0.886564 +91.0541 3.95699 +93.0699 4.177365 +98.0963 16.12594 +100.112 1.599484 +105.07 2.162464 +106.065 1.125557 +107.0491 5.119987 +116.1069 20.633875 +117.0577 0.821104 +117.0697 2.232953 +119.049 6.885872 +121.0647 12.826103 +122.0597 2.240506 +133.0648 26.470074 +134.0598 2.508398 +145.0647 100 +147.044 7.255382 +152.0703 3.172539 +162.0663 4.99397 +162.091 8.199613 +163.0752 3.825998 +164.0705 14.438756 +173.0596 7.80073 +178.086 21.086878 +190.086 28.730644 +208.0966 5.364577 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +65.0386 55.492222 +68.0495 6.272314 +80.0495 12.503326 +81.0447 2.045383 +82.0651 4.133917 +92.0495 90.051898 +93.0572 4.6389 +95.0603 9.84375 +96.0682 3.639578 +107.0604 10.741845 +108.0444 83.098407 +110.06 6.851684 +123.0793 2.535904 +124.0869 100 +125.0709 11.334635 +149.0234 2.983389 +213.1136 2.106235 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +56.0494 25.023068 +58.0651 5.765996 +72.0808 8.711303 +74.06 29.678335 +77.0387 7.192253 +79.0543 11.552055 +84.0812 1.983538 +89.0385 23.794086 +91.0542 36.433792 +93.0698 12.752414 +98.0967 2.439131 +103.0542 4.111869 +105.0443 1.44751 +105.0698 19.201463 +106.0651 21.153326 +107.0491 38.845639 +115.0543 17.217515 +116.0492 6.998142 +116.1068 2.277291 +117.0334 5.899063 +117.0697 21.41745 +119.0491 14.054201 +121.0645 10.473857 +131.0485 2.273569 +133.0648 56.09323 +134.0601 17.56952 +145.0647 100 +147.0445 3.572416 +155.0599 4.163607 +162.0663 6.092541 +164.0703 1.741189 +267.1714 1.816376 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +65.0386 67.424683 +68.0495 3.892444 +80.0495 15.281725 +92.0495 100 +101.0168 14.725386 +108.0444 80.170582 +110.06 6.566471 +156.012 1.632538 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +106.0654 0.191452 +133.0761 2.322762 +134.0837 0.492305 +176.1308 3.523161 +198.0584 0.186778 +213.0694 34.548447 +255.1164 100 +273.1268 2.58809 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0386 13.260608 +68.0495 8.126296 +82.0286 1.123048 +92.0495 56.045197 +93.0575 4.11038 +96.0445 2.393726 +99.0552 1.746215 +108.0444 94.68528 +110.0603 3.122703 +124.0502 1.178561 +125.0585 2.927819 +126.0663 2.502275 +127.0501 6.163114 +140.0454 2.423156 +141.0535 2.487277 +154.0611 21.027914 +155.0689 5.372885 +156.0114 20.090491 +156.0768 100 +157.0472 2.255399 +173.0587 17.162845 +230.08 4.771976 +245.1023 4.322609 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +124.0864 0.427315 +149.0233 1.178499 +186.0338 1.312479 +204.044 0.411682 +279.0911 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +65.0386 41.670947 +68.0494 9.228867 +80.0497 3.170215 +92.0495 100 +96.0443 1.644026 +101.0168 15.635862 +108.0444 96.22013 +110.0601 9.345947 +156.0117 3.544194 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +74.0601 0.947443 +98.0964 16.173212 +105.0699 0.57231 +116.107 97.315874 +119.0855 0.410188 +121.0648 17.751866 +131.0855 1.902909 +133.0647 8.496594 +135.0803 0.673533 +141.07 0.603861 +147.0803 1.305918 +159.0804 34.468396 +161.096 7.569785 +163.1116 3.283332 +165.0909 3.023837 +169.0763 0.427641 +176.1069 17.269338 +177.0909 9.43916 +179.1066 1.294458 +191.1067 100 +194.1174 14.4523 +201.1273 1.826107 +218.1539 49.839559 +226.1437 31.98006 +233.1535 1.456249 +250.18 16.93786 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +66.0098 100 +131.0611 24.509731 +139.0384 26.796414 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +56.0494 18.140201 +58.0651 2.529893 +72.0807 10.814204 +74.06 28.387097 +77.0385 1.767277 +79.0541 3.299695 +84.0807 1.344062 +89.0384 3.234263 +91.0542 11.59765 +93.0698 8.138839 +98.0963 5.417569 +100.1121 2.897727 +103.0543 0.928918 +105.0698 6.809879 +106.065 6.842322 +107.049 13.043597 +115.0541 2.744 +116.0494 2.139121 +116.1069 7.480634 +117.0333 1.812296 +117.0697 8.828497 +119.049 10.608116 +121.0647 14.224455 +122.0599 2.118421 +131.0491 0.912592 +133.0647 43.511777 +134.0599 11.790276 +144.0808 0.677629 +145.0647 100 +147.0439 6.968161 +147.0802 1.1405 +152.0706 1.650056 +155.0602 1.186638 +162.066 8.658237 +162.0909 2.315525 +163.0754 1.668126 +164.0705 4.241632 +173.0593 2.10384 +178.0859 3.604179 +190.0861 3.626441 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048071999970034085 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0809 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0386 27.905169 +67.0291 2.928858 +68.0133 1.613484 +68.0494 6.964071 +72.0443 2.274479 +80.0494 3.493032 +82.0286 2.820096 +89.0705 2.493121 +92.0494 82.169204 +99.0551 3.089683 +108.0444 100 +110.035 1.745528 +110.06 8.153072 +124.0507 6.011497 +125.0585 1.953689 +126.0662 4.522497 +127.0502 4.987015 +140.0462 2.528859 +141.0532 9.987431 +154.0611 22.740319 +156.0766 58.925965 +157.0481 3.155147 +172.05 2.339083 +173.0582 12.114316 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +53.0385 1.236357 +56.0495 29.607462 +58.0651 6.518139 +72.0808 17.259452 +74.06 40.043113 +77.0386 16.985897 +79.0542 24.206274 +84.0808 4.132889 +91.0542 48.831256 +93.0699 9.284326 +98.0965 2.901583 +100.112 4.154259 +103.0542 100 +104.0621 3.968513 +105.0446 5.853629 +105.0699 60.044635 +107.0491 2.877594 +115.0542 13.175132 +116.062 9.69318 +116.107 7.418282 +117.07 3.320449 +119.0491 1.724002 +119.0854 1.399978 +120.0569 4.532053 +121.0648 42.368031 +129.0699 3.785938 +131.0491 2.70269 +131.0855 5.344823 +133.0647 29.239037 +135.0804 5.264318 +141.0698 3.998952 +144.0569 10.902188 +147.0805 1.701255 +148.0756 7.53409 +159.0803 2.84286 +163.0866 8.723957 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +65.0385 5.51733 +68.0496 6.304719 +78.0335 0.948404 +92.0495 46.069022 +101.0168 12.547547 +108.0444 88.103984 +156.0114 100 +256.0205 2.523033 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1122 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +271.1118 100 + +# SampleName = Sulfadiazine +# InChI = InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) +# InChIKey = SEEPANYCNGTZFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022559999990789947 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0597 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100101100001011011111000000000000000000000000000 +92.0494 11.002035 +94.0651 6.260594 +96.0556 2.053439 +108.0444 12.107066 +156.0114 100 +158.0018 8.01782 +174.0218 2.514453 +185.082 1.965252 +233.049 4.374537 +251.0597 1.12864 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +58.065 22.157621 +83.0491 100 +88.0757 74.716193 +549.5605 27.58704 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +110.0585 0.378452 +123.0667 63.803439 +181.0861 10.462587 +201.077 0.407128 +202.1221 0.536747 +230.1166 100 +232.096 1.382837 +245.1034 6.218383 +246.1121 1.074992 +247.119 4.370945 +258.1113 38.986407 +259.1183 1.181163 +260.1266 2.908232 +261.0985 44.309885 +275.1141 24.622626 +276.1218 23.805696 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +191.0733 0.259215 +192.0807 6.793807 +194.0964 49.127616 +220.0751 1.619951 +237.1022 100 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +91.0541 0.594926 +116.0495 1.076324 +117.0575 0.447959 +152.0614 1.486517 +165.0698 5.475857 +166.0775 0.462277 +167.0726 1.564576 +167.0854 3.407343 +176.0625 0.340303 +177.0695 1.798897 +178.0777 0.742861 +179.0727 12.560733 +190.0651 1.074585 +191.0731 2.724699 +192.0807 34.297138 +193.0883 28.147528 +194.0962 100 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +106.0399 0.175907 +110.0586 0.254362 +123.0666 64.886641 +181.086 11.202991 +187.0972 0.174634 +201.0784 0.506987 +201.1129 0.181212 +228.1005 0.207272 +229.1089 0.528111 +230.1165 100 +232.0969 1.091672 +243.0879 0.155257 +244.0717 0.187496 +245.1033 6.033128 +246.1113 1.193798 +247.119 4.298105 +257.1032 0.603409 +258.1113 41.272021 +259.1189 1.573704 +260.1269 2.866522 +261.0984 45.831929 +275.114 22.407993 +276.1218 25.28323 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +72.0809 2.567934 +83.0491 13.325719 +98.096 4.365511 +113.0597 5.329297 +116.0705 7.393571 +116.1067 5.160114 +158.1176 100 +590.3906 29.096698 +692.1285 2.775238 +748.4846 73.442569 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +72.0808 4.90808 +83.049 30.124873 +98.0962 11.777631 +113.0596 9.217554 +116.0705 14.166696 +116.1068 25.811956 +158.1173 100 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +58.0649 6.829175 +83.0491 60.093788 +88.0756 51.81372 +98.0965 17.560587 +100.0754 7.762278 +101.0596 14.606835 +114.0914 14.407493 +116.0706 24.345903 +127.075 9.5364 +132.1019 19.169457 +156.1015 15.917004 +174.1122 100 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +60.0557 1.322034 +68.0367 1.017354 +72.0318 1.022248 +81.0448 21.142112 +83.0479 1.221646 +86.0586 0.900342 +106.04 1.082526 +109.0508 1.634084 +110.0588 21.785254 +111.0666 15.020211 +113.0462 1.007847 +120.057 0.971365 +123.0441 9.47102 +123.0667 100 +124.0745 8.643838 +135.0445 0.685362 +135.0667 2.34628 +137.0598 5.326756 +142.0655 0.975556 +146.06 1.558955 +146.0714 0.998255 +148.0517 1.344452 +148.0738 0.950016 +149.0236 0.732194 +149.0711 5.965679 +149.0822 2.323637 +151.0391 8.15419 +156.0448 1.888837 +158.0602 0.621258 +159.0919 1.204348 +161.0822 6.786195 +162.0902 3.221729 +163.0984 1.043203 +165.0547 2.855196 +170.0598 1.929088 +170.0712 1.068012 +173.0711 0.974881 +173.0822 2.185135 +174.0553 2.689523 +174.0663 11.525615 +175.0621 0.847603 +175.0978 2.730618 +176.0694 0.983994 +181.0862 2.011306 +184.0865 1.58351 +186.0549 1.445375 +186.0906 0.930298 +187.0873 1.656586 +187.0979 17.745203 +188.1053 1.141144 +189.0777 1.292359 +190.0852 4.094562 +191.0929 7.578526 +198.0663 0.812387 +199.098 5.124996 +200.1062 1.982784 +201.0776 2.537886 +201.1136 32.224489 +202.05 1.242601 +202.1213 3.813003 +203.0928 5.182011 +205.1089 0.90293 +212.0821 1.511278 +213.0767 0.8786 +213.1136 1.034934 +214.085 1.677935 +215.0693 1.379837 +215.093 5.549725 +216.0769 2.268787 +216.1007 2.406501 +217.0611 0.817028 +217.1084 4.659171 +218.0798 1.786593 +219.076 1.211211 +227.0924 1.148233 +228.1009 1.030771 +229.1086 49.618995 +230.1163 17.447499 +231.0878 9.302141 +232.0956 25.69226 +233.1034 50.334594 +242.0553 1.252587 +243.0882 1.961519 +244.0715 1.188849 +245.1034 44.600547 +246.111 1.214192 +247.0826 12.897069 +247.1192 7.091128 +255.0878 1.247805 +257.1035 56.923388 +258.1112 0.669863 +259.0827 11.888941 +259.1192 1.126209 +261.0983 64.335398 +273.0981 1.105591 +275.114 40.614643 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +54.0338 0.915456 +60.0556 1.697491 +68.037 3.360569 +72.0319 1.305008 +81.0448 47.430242 +83.0479 2.374838 +91.0543 2.898571 +95.0493 1.73328 +104.0494 0.795678 +106.04 2.455679 +107.0492 2.002149 +109.051 3.218246 +110.0588 22.20591 +111.0666 13.719539 +115.0543 2.41942 +119.0492 1.981088 +120.057 0.699891 +121.0762 2.457054 +123.0442 16.27162 +123.0666 100 +124.0744 10.16443 +128.0496 2.334453 +130.0651 0.996008 +132.0446 1.296468 +135.0441 2.617109 +135.0666 7.550071 +137.0598 6.863171 +142.0652 4.71233 +145.0763 2.683367 +146.0601 3.18423 +146.0713 6.818553 +147.0666 1.790419 +148.0521 1.234697 +148.0745 3.325829 +149.0234 1.317999 +149.071 13.759272 +149.0822 4.607425 +151.039 4.706975 +156.0443 2.587038 +157.076 1.536351 +158.0601 3.133424 +159.0918 2.923865 +161.0823 25.125252 +162.0901 10.580868 +163.0979 2.228498 +165.0547 1.391242 +165.0771 2.487198 +170.0602 4.855739 +170.0714 3.497138 +172.0745 1.440275 +173.0712 2.372124 +173.0823 3.304805 +174.0553 3.616157 +174.0663 15.89752 +174.0901 1.194891 +175.0614 4.152085 +175.098 4.546522 +176.0695 3.269414 +184.087 4.257606 +186.0552 1.634345 +186.0901 3.886039 +187.0865 2.354066 +187.0979 24.467627 +188.1057 1.320134 +189.0771 5.164811 +190.0851 9.670478 +191.0928 5.693502 +198.0663 1.418382 +199.0979 9.562533 +200.1057 1.302728 +201.0774 3.084354 +201.1136 23.667897 +202.0501 0.7799 +203.0929 8.701212 +205.1083 0.887918 +211.0978 2.427707 +212.082 3.107586 +213.0772 2.69093 +213.1134 0.938435 +214.0614 1.317022 +214.0852 1.969327 +215.0692 2.654997 +215.0929 8.633326 +216.0767 1.430504 +216.1003 1.125774 +217.0607 1.89974 +217.1084 1.894131 +218.0799 0.889365 +227.0927 1.710699 +229.1085 33.037952 +230.1168 2.813242 +231.0878 25.96989 +232.0956 26.358936 +233.1034 26.716245 +242.0557 1.404884 +243.0877 2.999749 +245.1034 20.77935 +247.0827 9.506299 +247.1187 1.125883 +255.0877 1.436801 +257.1034 15.281221 +259.0828 5.685034 +261.0983 7.609236 +273.0979 0.752651 +275.1139 7.461196 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 100 +106.0651 14.948232 +115.0542 2.076167 +117.0698 27.846222 +119.0854 9.171133 +131.0855 1.704507 +133.0516 0.712852 +134.0963 9.675509 +146.0969 0.581591 +162.0912 23.026891 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +55.0542 2.407272 +72.0807 29.190188 +81.0698 3.095532 +83.0491 100 +85.0282 1.493267 +88.0756 10.520814 +98.0963 28.224105 +99.0802 1.917786 +100.0756 2.87232 +113.0596 8.722085 +114.0914 2.384176 +116.0705 30.897577 +116.1069 72.395239 +158.1174 87.563784 +186.1486 3.393246 +375.2719 1.834864 +631.0176 2.268249 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +151.0541 0.464098 +178.065 3.297863 +179.0728 3.00123 +180.0807 2.268155 +214.0418 100 +215.0504 0.357633 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +72.0808 27.249294 +83.0491 100 +88.0755 10.136539 +98.0964 36.947049 +116.0704 36.473 +116.1068 58.697686 +158.1174 93.187005 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +215.0496 43.318619 +250.0184 63.834004 +278.0132 78.933608 +296.0239 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +214.0418 1.307846 +215.049 1.797151 +250.0183 14.767614 +278.0136 100 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +158.1176 22.956675 +734.4682 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +63.9625 87.799703 +65.0145 35.346461 +97.9942 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0146 17.298453 +65.9985 12.251441 +66.0098 100 +92.0253 7.092666 +122.0358 30.922274 +130.0532 4.118221 +131.0615 16.215962 +144.0565 16.605832 +154.062 27.572443 +171.0235 13.162397 +174.0677 12.576134 +188.0469 5.845235 +195.0227 9.756794 +199.062 9.309097 +215.0577 10.45309 +229.0732 13.664245 +309.0668 8.728887 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +92.0492 1.228716 +108.0444 1.667475 +156.0112 10.38413 +256.0209 100 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +72.0807 53.212742 +83.049 100 +98.0963 35.520771 +116.1066 10.841224 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +178.0658 6.611403 +214.0431 74.141294 +250.0197 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +185.096 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +185.0961 96.250488 +231.1016 100 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +83.0491 69.062283 +116.0703 10.09894 +116.1068 25.834773 +158.1176 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +178.0659 49.81099 +214.043 100 +250.0192 53.057147 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +261.0972 0.124905 +291.1455 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +185.096 100 +231.1014 5.752488 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0541 0.973519 +106.0651 4.030204 +119.0854 12.149317 +162.0913 100 +174.0912 71.317322 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +250.0197 100 +294.0092 10.062936 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +179.0732 0.150739 +192.0808 0.24715 +193.0876 0.173272 +194.0961 2.089698 +237.1022 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +115.0542 46.837033 +128.0615 10.961728 +141.0699 33.41379 +142.0777 54.605587 +152.0619 32.780021 +153.0699 56.567863 +154.0775 57.878471 +158.0723 20.675218 +169.0649 45.783176 +170.0727 100 +181.0751 11.706531 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +83.0491 100 +88.0758 67.948478 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +178.0661 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +115.0548 2.290202 +142.0779 3.530475 +153.0698 14.100872 +154.078 15.951021 +155.0854 10.412988 +158.0727 11.348745 +170.0725 44.125995 +185.096 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +71.0603 1.10181 +81.0335 15.6755 +83.0601 3.652398 +84.0683 3.27016 +88.0213 3.666353 +95.049 5.442043 +97.076 17.580074 +98.0838 39.208041 +102.0372 87.05673 +110.0599 1.631276 +110.0965 7.893886 +114.0791 1.601025 +115.033 1.975767 +117.0483 2.51077 +118.032 4.133741 +124.0757 11.33592 +125.0055 87.987949 +129.0479 4.09273 +130.0558 62.821026 +135.0262 1.270196 +135.0918 4.443096 +138.0914 6.666479 +144.0768 5.771499 +145.0435 2.187842 +148.0754 6.983285 +149.0707 1.744223 +153.037 6.983803 +154.0563 1.26727 +164.0942 5.017422 +165.1022 14.964167 +167.0637 6.267652 +170.0632 8.501141 +176.0487 100 +177.1021 9.292132 +178.032 1.195805 +178.1105 4.249614 +181.0794 12.574942 +191.1178 27.197543 +192.0481 3.801831 +193.0553 8.233538 +194.0636 1.000252 +209.0742 0.958566 +223.0899 1.388815 +224.0977 13.565785 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +115.0542 8.146304 +142.0782 12.630196 +152.0618 9.05225 +153.0699 37.415727 +154.0776 34.341142 +155.0858 22.082629 +169.0648 12.85252 +170.0724 100 +181.0765 10.200949 +185.0961 55.244513 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +88.0214 0.184312 +98.0838 0.43636 +124.0756 2.714105 +125.0044 0.204492 +130.0555 0.690628 +144.0766 0.737874 +170.0632 0.28242 +176.0486 4.324933 +188.0492 0.1297 +215.1212 0.324624 +224.0976 0.593698 +241.1006 0.200371 +270.0904 3.226373 +315.1486 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +185.096 100 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +72.0807 62.2105 +83.0491 100 +88.0753 10.598091 +98.0965 20.26232 +116.1064 12.582614 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +250.0198 100 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +83.0491 100 +88.0756 95.832148 +98.0964 22.183755 +114.0914 27.732461 +174.1125 26.52866 +352.9875 19.161213 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +214.0417 12.655577 +215.0498 100 +250.0184 36.864644 +278.0132 3.6324 +296.0238 1.33368 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +82.0523 0.606597 +128.0455 55.09842 +172.0718 100 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +128.0455 7.418363 +172.0718 100 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +56.0369 9.119753 +69.0447 1.335236 +81.0448 6.211085 +82.0525 42.321159 +83.0603 3.554615 +98.0474 25.57617 +111.0426 32.794165 +128.0455 100 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +91.054 23.4946 +105.07 60.699872 +117.0696 13.722142 +119.0854 100 +161.1328 31.096582 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +105.07 36.34073 +107.086 13.510523 +119.0855 74.808376 +149.096 17.637313 +161.1325 100 +165.0913 9.36256 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +91.0543 71.730729 +105.07 100 +117.0698 30.038281 +119.0855 69.452222 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +180.0807 1.744454 +214.0418 100 +215.0494 28.219718 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +105.0698 74.072744 +119.0856 100 +149.0961 27.57163 +161.1325 39.893422 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +119.0853 3.020714 +149.0964 6.369516 +161.1324 100 +165.091 3.609991 +165.1269 2.87148 +179.1061 3.262234 +189.091 7.363842 +189.1272 8.934865 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +214.0422 6.502085 +215.0497 44.721553 +250.0185 60.566415 +278.0135 78.638979 +296.024 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +156.0123 4.83415 +254.0062 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.199997753559728E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0663 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.0144 31.828193 +65.9985 41.185395 +66.0099 100 +92.0255 24.449517 +122.0359 64.57381 +131.0616 12.591556 +139.0386 47.819005 +171.0236 8.670353 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +916.5272 100 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +83.0491 100 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +55.0544 2.146616 +58.065 3.779208 +59.0494 1.967356 +72.0807 57.199633 +83.049 100 +84.0807 4.663463 +88.0756 14.999907 +98.0962 31.807101 +113.0592 2.323361 +116.0704 22.214032 +116.1068 42.809962 +158.1173 16.828038 +375.2708 1.999449 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0209 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +65.0384 1.184675 +68.0494 0.871761 +92.0494 18.994264 +101.0168 4.806766 +108.0443 33.202931 +149.0139 0.35275 +156.0113 100 +256.0206 44.754604 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +55.0543 3.842771 +58.0651 2.551878 +59.0491 3.591882 +72.0807 73.808071 +81.0698 4.197378 +83.0491 100 +84.0809 5.714123 +88.0757 12.34992 +98.0964 26.608098 +116.0707 5.860075 +116.1068 19.344433 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +58.065 1.292223 +83.0491 11.657861 +88.0756 4.261882 +98.0965 4.289845 +100.0753 1.933996 +101.0596 8.386286 +116.0708 1.58472 +127.0756 4.256208 +132.1017 8.843037 +145.0858 1.756057 +156.1018 9.400142 +174.1124 100 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +58.0651 2.935651 +72.0807 28.784013 +81.0697 2.761519 +83.0491 100 +88.0756 10.948602 +98.0963 22.125727 +100.0757 2.720001 +113.0595 9.368487 +114.091 2.228281 +116.0705 29.213109 +116.1069 68.119251 +127.0749 1.975173 +158.1174 86.172225 +186.149 3.622319 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +55.0543 0.934278 +72.0808 2.636988 +83.0492 51.911152 +88.0759 0.991983 +98.0964 7.962918 +99.0805 0.648704 +100.0758 0.671606 +113.0597 6.975318 +114.091 0.722977 +116.0705 12.064345 +116.1069 12.1299 +127.0754 1.989867 +158.1176 100 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +55.0541 4.691478 +58.065 3.375734 +70.0651 4.641454 +72.0807 95.760539 +79.0542 3.010269 +81.0698 3.234479 +83.049 100 +84.0807 9.108004 +85.0282 2.440209 +87.0678 2.245331 +88.0756 9.268153 +98.0963 29.16447 +116.1068 2.926956 +558.5748 6.388163 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +156.0125 4.543068 +254.0061 100 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +916.5266 100 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +55.0542 1.269217 +72.0807 15.573395 +83.0491 70.575342 +98.0963 9.848549 +113.0596 7.90243 +116.0705 12.392415 +116.1068 64.065445 +127.0751 2.22725 +158.1173 100 +186.149 3.027609 +375.2736 1.461952 +398.289 5.254577 +416.3005 1.887635 +434.3103 6.411342 +573.4106 14.058461 +591.4209 51.284808 +749.5152 4.714961 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +55.0541 0.710271 +72.0808 4.151372 +81.0699 0.357317 +83.0491 47.562145 +87.044 0.699129 +88.0756 1.849689 +98.0964 9.076539 +99.0804 0.748513 +100.0757 1.498807 +113.0597 7.87087 +114.0913 1.004409 +116.0706 15.047755 +116.1069 15.308776 +123.0804 0.606142 +127.0753 1.999948 +158.1176 100 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +55.0541 2.251143 +58.065 2.765791 +70.0649 2.025326 +72.0807 55.578773 +81.0698 3.822851 +83.049 100 +84.0806 3.335608 +88.0755 14.456645 +98.0963 29.5765 +99.08 1.888032 +113.0597 2.096992 +116.0704 19.935311 +116.1068 44.396617 +158.1173 16.029345 +375.2754 1.744699 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +316.2118 0.969813 +353.1241 0.547774 +540.353 1.206229 +558.3629 22.703241 +590.3896 100 +692.1241 0.454575 +716.4578 2.089437 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +375.274 0.181901 +398.2892 0.437521 +416.3004 0.42702 +434.3105 4.95471 +558.5694 0.475308 +573.41 6.975985 +591.4215 100 +592.4048 4.988761 +631.0145 0.262838 +731.5037 1.021572 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +55.0542 2.626018 +57.0573 1.425494 +59.0492 2.432449 +70.0652 1.459503 +72.0808 32.17797 +81.0699 4.565364 +83.0491 100 +84.0808 4.340228 +88.0756 7.421234 +98.0964 21.125593 +116.0705 5.340248 +116.1069 5.412372 +692.1265 1.251066 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +72.0807 77.223323 +83.0491 100 +98.0962 22.01921 +530.2174 18.081531 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +91.0541 2.795258 +116.0494 3.113427 +117.0572 2.359691 +151.054 0.852079 +152.0618 7.467692 +165.0696 25.631453 +166.0648 2.185436 +166.0773 1.930879 +167.0727 7.867175 +167.0853 5.408859 +176.0618 2.282738 +177.0567 1.793862 +177.0696 2.794386 +178.0648 3.424755 +178.0774 2.280402 +179.0727 49.780542 +190.0649 3.601994 +191.0727 18.951272 +192.0805 46.665314 +193.0884 100 +194.0962 87.939388 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 100 +106.065 8.13986 +115.0541 8.56854 +117.0698 23.902293 +133.0523 2.473354 +134.0963 2.818485 +146.0601 2.397393 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +55.0416 2.48326 +56.0493 2.962209 +57.0447 1.055571 +58.0651 1.520805 +60.003 0.8933 +61.0106 2.909337 +68.0494 1.685828 +71.0605 1.119429 +79.0544 1.228828 +81.0335 44.856719 +82.0649 2.017286 +83.0604 4.215693 +84.0681 2.736473 +88.0215 1.931548 +91.0539 1.402132 +94.0413 1.082447 +94.0653 2.950182 +95.0492 4.401093 +95.0727 1.03871 +97.076 37.99265 +98.0838 17.38585 +101.0292 1.519371 +102.0372 100 +106.0653 1.503967 +107.0491 14.277398 +108.0573 1.079787 +108.0808 1.992284 +109.0761 0.989169 +110.0598 2.898397 +110.0964 9.122333 +115.0322 1.070027 +117.0482 4.022406 +118.0651 1.856588 +120.0812 1.205538 +121.076 11.239234 +122.0601 1.406896 +124.0756 2.811665 +125.0055 71.481979 +129.0482 4.431576 +130.0558 18.239114 +133.0521 5.346224 +134.0592 1.217102 +135.0262 1.994111 +135.0917 13.083425 +136.0757 0.989469 +147.0682 2.133716 +147.091 1.489072 +148.0756 21.569024 +149.0707 4.8478 +151.0215 2.365859 +159.0453 1.523604 +163.0864 6.151103 +165.1023 4.242175 +167.063 2.239923 +177.1021 9.680058 +178.0322 3.639834 +181.08 2.157215 +191.1178 3.028681 +192.0475 2.788513 +252.0823 0.620011 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 100 +106.0651 16.237924 +117.0698 25.851211 +119.0854 7.195235 +134.0964 8.616593 +162.0913 23.376229 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 100 +106.065 11.172941 +115.0543 2.853164 +117.0698 25.938085 +119.0854 2.771954 +133.0519 1.711076 +134.0964 8.613044 +146.0603 2.273477 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 96.184125 +106.0651 24.367047 +115.0542 1.743939 +117.0698 16.129935 +119.0854 27.453514 +134.0963 8.198254 +145.0649 1.369749 +162.0912 100 +174.091 1.810935 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +88.0215 2.809713 +98.0838 2.418924 +102.0371 1.655305 +110.096 0.95267 +117.0479 1.783808 +124.0756 57.284176 +125.0046 0.508329 +130.0558 3.509411 +138.0911 5.341173 +140.107 1.014574 +144.0767 13.390813 +145.0436 0.317336 +147.0218 0.824184 +153.0361 0.486001 +160.054 0.423227 +164.0943 1.08457 +165.1024 1.154642 +170.0633 4.939094 +176.0488 78.993862 +188.0488 1.650937 +191.1181 1.852265 +193.0553 0.871409 +195.0707 0.523535 +196.0429 0.818627 +210.0874 1.066544 +215.121 15.284537 +223.0887 0.394856 +224.0976 33.145164 +239.0474 0.309629 +241.1003 7.742891 +252.0819 0.406991 +254.1331 0.468703 +270.0906 100 +284.1077 0.479775 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +55.0415 1.152568 +56.0496 1.651895 +61.0107 1.168539 +71.0601 1.402651 +81.0335 20.408042 +83.0604 2.946504 +84.0683 2.942006 +88.0219 1.424649 +94.0652 1.050099 +95.049 3.900871 +97.076 22.309419 +98.0838 27.738938 +101.0291 1.465476 +102.0372 100 +107.0492 5.951682 +108.0807 1.317536 +110.0599 1.890851 +110.0965 8.627708 +117.0484 2.479628 +118.0323 1.160817 +121.0759 4.550779 +124.0757 5.280121 +125.0056 79.835193 +129.0481 3.073266 +130.0558 34.577827 +132.0443 1.278893 +133.0522 2.156358 +135.0267 1.594333 +135.0916 8.734602 +138.0913 1.828699 +147.0682 1.709203 +148.0756 14.4352 +149.0708 3.729202 +151.0214 1.708602 +163.0867 5.666271 +164.0943 4.826702 +165.1021 10.7827 +167.0641 3.018162 +176.0487 9.018502 +177.1022 12.898139 +178.0321 3.337662 +178.1101 1.001495 +181.0797 6.203094 +191.118 10.815606 +192.0474 3.460327 +193.0552 2.09488 +223.0885 1.703704 +224.0972 0.771408 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +82.0524 0.665076 +128.0455 100 +172.0718 3.317763 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +56.0369 8.077542 +69.0448 1.180309 +81.0447 4.7956 +82.0526 41.09745 +83.0604 3.66012 +98.0474 28.179451 +111.0427 35.618484 +128.0454 100 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +82.0525 0.234055 +128.0455 100 +172.0716 3.93699 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +214.0429 4.089155 +250.0197 100 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +81.0447 0.630836 +110.0586 0.544464 +123.0666 29.156129 +124.0747 0.430946 +181.0859 2.481799 +187.0984 0.362419 +201.0785 0.732868 +201.114 0.797229 +202.1214 1.262291 +216.1016 0.331164 +217.1087 1.114289 +229.1083 2.391099 +230.1163 41.287823 +232.0974 0.421294 +233.1037 1.260122 +245.1033 24.752989 +246.1112 2.426642 +247.1189 5.754974 +257.1033 4.092112 +258.1111 10.780977 +260.1269 0.569605 +261.0983 45.332653 +275.1139 32.130194 +276.1219 4.471846 +291.1457 100 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +123.0666 1.769075 +181.0857 0.216676 +230.1167 0.941923 +245.1032 0.426439 +247.1215 0.16136 +258.1113 1.08447 +261.098 1.189001 +275.1135 0.875105 +276.1222 0.951777 +291.1456 100 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +83.0491 10.000415 +88.0755 4.108995 +98.0962 3.006563 +101.0597 9.1321 +116.0705 2.706983 +127.0751 3.810875 +132.1019 6.403219 +145.0861 2.332564 +156.1019 7.231042 +174.1124 100 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +81.0448 5.188093 +110.0587 7.846615 +111.0666 4.398705 +120.057 0.72086 +123.0666 57.75726 +124.0745 2.7343 +137.0596 0.502014 +149.0818 0.791132 +151.039 1.700796 +161.0824 0.887928 +174.0664 0.779247 +181.086 2.87417 +187.0979 5.253195 +191.0928 1.131784 +198.0653 0.41178 +200.1057 1.754456 +201.0784 2.635164 +201.1135 9.903343 +202.1214 7.08528 +203.0925 0.589785 +213.1125 0.650083 +215.0926 2.378887 +216.1005 1.746884 +217.1086 3.543283 +229.1085 21.455918 +230.1163 57.275882 +231.0875 0.992846 +232.0955 4.720787 +233.1034 19.247663 +244.0719 1.128174 +245.1034 41.193832 +246.1111 4.344434 +247.0826 1.523816 +247.119 11.132672 +257.1034 37.613104 +258.1111 2.5914 +259.0827 2.719248 +259.1194 1.539938 +261.0984 100 +275.114 65.093479 +291.1458 11.846419 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +83.0491 100 +88.0756 74.500325 +352.9885 22.971535 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +214.0417 12.976451 +215.0496 100 +250.0183 34.192078 +278.0128 3.521795 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +179.073 0.520686 +180.0807 2.424631 +214.0419 100 +215.0493 2.227739 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +178.0659 0.338959 +179.0721 0.620884 +180.0806 2.350757 +214.0418 100 +215.0498 2.270983 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +83.049 100 +88.0757 87.338962 +116.0703 10.716619 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +185.096 100 +231.101 7.781376 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018308000022670967 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.087 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +185.0974 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +185.096 80.225553 +231.1015 100 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +105.0699 11.812355 +107.0851 4.403059 +119.0855 11.247523 +147.1166 5.267867 +161.1324 100 +207.1372 6.627478 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +178.0658 100 +250.02 65.258752 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +522.3428 13.309175 +576.3749 100 +716.4581 8.657913 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +55.0542 10.005681 +57.0572 1.726851 +59.0493 3.225833 +72.0808 45.401096 +79.0541 2.894409 +81.07 4.344952 +83.0492 100 +84.0806 8.437259 +88.0758 5.890921 +98.0965 21.87356 +116.0708 2.646506 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +85.0297 28.44341 +126.9959 100 +213.0447 0.534654 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +178.0667 92.198938 +214.043 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04789199996935167 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0469 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +53.0386 81.155919 +77.0384 100 +95.0488 51.350937 +96.0525 66.430804 +105.0446 69.629331 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +126.9957 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +85.0295 17.293772 +126.9956 100 +213.032 48.211872 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +105.0333 2.238958 +177.0546 1.04245 +209.0962 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +126.9958 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +312.0793 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +53.0387 1.088782 +77.0386 9.984282 +93.0697 0.813188 +95.0494 0.985284 +103.0543 4.901254 +105.0336 100 +121.0648 1.315709 +131.0493 6.051125 +131.0609 0.517985 +149.0599 0.680189 +165.07 0.609692 +166.0781 0.828262 +177.055 15.901937 +181.1008 0.990035 +191.0848 0.816351 +194.0727 12.138279 +209.0961 14.824958 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +77.0385 1.060449 +105.0335 29.020472 +177.0547 9.592471 +194.072 1.737052 +209.0962 100 +255.1016 27.531483 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +83.0491 69.37733 +116.1071 23.473382 +158.1175 100 +576.3762 5.495458 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +51.0227 0.551539 +53.0385 3.457575 +77.0386 30.215997 +91.0543 1.668434 +93.0699 3.365561 +95.0492 3.255374 +103.0542 15.091164 +105.0335 100 +105.0447 9.6798 +121.0646 1.909998 +131.0491 5.544494 +131.0609 0.951021 +165.0699 1.778452 +166.0776 2.652691 +177.055 6.703315 +194.0726 10.8718 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +375.2698 3.698248 +749.5148 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +51.0228 0.848748 +53.0386 10.471393 +77.0386 82.532105 +79.0542 0.89197 +81.0335 1.137589 +91.0542 4.250851 +93.0699 3.852884 +95.0491 10.705163 +103.0542 32.793156 +105.0335 100 +105.0447 27.668335 +131.0491 4.034799 +131.0602 2.136485 +149.0591 0.775678 +165.0698 8.912421 +166.0775 1.855318 +177.055 1.439859 +194.0725 7.418563 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +158.1178 57.177985 +734.4677 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.087 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +169.0653 0.212947 +185.0609 0.678251 +197.0611 39.4657 +209.0974 100 +213.0916 0.261699 +223.0764 0.458109 +241.0872 0.276935 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +72.0806 9.529488 +83.049 79.446237 +88.0758 2.751318 +98.0962 10.222757 +113.0594 6.804905 +116.0706 13.791581 +116.1068 67.923308 +127.0754 3.116365 +158.1172 100 +186.1486 2.774776 +375.2694 2.453042 +398.2901 5.306581 +573.4107 13.129241 +591.4201 54.942288 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +53.0385 4.250734 +77.0386 27.158679 +79.0543 0.806978 +81.0335 0.521677 +91.0543 1.176192 +93.0699 3.11489 +95.0491 2.682707 +103.0542 12.093206 +105.0335 100 +105.0445 8.722562 +121.0647 1.863168 +131.0491 4.119133 +131.0603 1.47716 +165.0691 1.516052 +166.0778 2.29395 +177.0547 5.361538 +177.0657 2.104601 +191.0854 0.73524 +194.0726 9.460908 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +72.0806 19.011283 +83.0491 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +138.9947 61.211423 +174.0915 18.237221 +202.0863 0.498803 +220.0976 0.208918 +312.0781 1.178041 +358.0845 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.087 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +169.0662 0.787725 +185.0609 1.366002 +197.061 100 +209.0971 1.137206 +213.0916 0.818592 +223.0766 0.780657 +241.0869 4.742089 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +50.0151 0.973017 +51.0229 3.4991 +55.0178 0.190491 +62.9633 0.127335 +74.0151 0.154471 +75.023 5.258416 +79.0179 1.669792 +80.0258 1.22867 +84.9839 0.262852 +86.9997 14.297169 +88.9787 0.224399 +93.0335 0.628289 +94.0419 0.118298 +108.0208 0.164359 +110.9996 10.59947 +113.987 0.206566 +114.9945 1.753793 +129.0102 3.340439 +130.0652 0.142731 +131.073 1.70418 +138.9947 51.709253 +139.0057 100 +140.003 0.768247 +159.0686 0.402373 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +522.3419 20.480335 +576.3738 100 +716.4577 14.921299 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +50.0151 0.905413 +51.0229 3.370992 +55.0178 0.198812 +60.984 0.106242 +62.9633 0.248325 +74.0152 0.121326 +75.023 4.701082 +79.0179 1.541039 +80.0257 1.12344 +84.9841 0.21739 +86.9997 13.349592 +88.9789 0.209819 +93.0336 0.653835 +94.0414 0.155836 +108.0207 0.229579 +110.9997 10.081267 +113.9867 0.117619 +114.9946 1.571743 +128.0023 0.107551 +129.0102 3.394147 +131.073 1.611627 +138.9947 49.69433 +139.0057 100 +140.0028 0.791121 +159.0678 0.382274 +174.0918 0.132205 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +158.0613 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +51.023 0.339816 +79.0179 0.18891 +80.0257 0.132891 +86.9997 1.262022 +110.9996 0.700291 +114.9945 0.167583 +129.0102 0.2948 +131.073 0.324911 +138.9946 100 +139.006 12.412599 +159.0678 0.439749 +174.0914 1.112873 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +138.9946 100 +174.0914 4.367184 +202.0864 0.116802 +312.0786 0.379747 +358.0853 0.676268 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +50.0151 0.39792 +51.0229 1.93792 +55.0179 0.112392 +75.0229 0.546066 +79.0178 0.829443 +80.0257 0.461291 +86.9996 7.218355 +93.0336 0.405072 +108.0203 0.113267 +110.9996 3.608805 +114.9946 0.893852 +129.0102 1.855837 +131.073 1.432416 +138.9946 100 +139.0055 53.943074 +140.0029 0.467647 +159.0679 0.599623 +174.0916 0.596957 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.087 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +169.066 1.072072 +185.061 1.836179 +197.0609 100 +241.0866 3.045592 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +86.9997 0.146172 +110.9992 0.166837 +138.9946 100 +159.0679 0.168741 +174.0914 2.167515 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +158.0613 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +86.9997 0.478349 +110.9996 2.464884 +129.0103 0.164861 +130.0651 0.108406 +131.073 0.622149 +138.9946 28.420298 +139.0058 3.169864 +159.0679 2.524913 +174.0914 100 +202.0863 2.031654 +312.0785 6.275008 +340.0731 0.13653 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +270.0682 4.692352 +297.0557 7.494734 +312.0795 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +270.0688 14.725127 +297.0561 100 +312.0797 36.773774 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +158.061 100 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +55.0543 1.859955 +72.0807 11.835703 +81.0699 1.581941 +83.0491 100 +88.0756 6.919597 +98.0963 20.763784 +99.0805 1.232342 +100.0753 2.759063 +113.0595 8.759433 +114.0912 2.487708 +116.0706 23.727133 +116.1069 20.946258 +123.0808 0.965981 +127.0755 1.96712 +158.1175 81.373479 +353.1246 0.833393 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +154.0647 0.514223 +155.0725 0.649283 +166.0648 0.81804 +167.0731 0.920901 +179.073 2.840906 +180.0807 68.541335 +181.0886 16.744314 +183.0678 3.535337 +192.0801 0.453006 +193.0892 0.86622 +194.0596 0.803256 +194.0965 3.901427 +195.0685 0.567766 +196.0753 1.355194 +204.0807 0.805197 +206.0955 0.452894 +207.0684 1.106955 +208.0757 52.554238 +209.0834 100 +211.0623 0.555312 +222.0913 6.038581 +223.0994 3.339219 +224.1066 15.352025 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +154.0651 0.462948 +155.0731 0.479084 +166.0651 0.672081 +167.073 0.818427 +179.073 3.230873 +180.0809 67.377549 +181.0885 15.292526 +182.0599 1.004101 +183.0677 3.33814 +191.073 0.407397 +192.0806 0.309948 +193.0887 0.69967 +194.0599 0.882877 +194.0964 4.008567 +195.0679 0.73329 +195.1005 0.165676 +196.0755 1.263967 +204.0807 0.535714 +207.0679 1.023259 +208.0758 53.847642 +209.0836 100 +211.0623 0.353788 +222.0913 5.522954 +223.0989 2.511654 +224.1069 15.478401 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +179.0729 0.425942 +180.0807 13.675947 +181.0885 6.68614 +182.0599 0.273027 +183.0677 1.449835 +194.0596 0.182319 +194.0965 1.494818 +195.0678 0.396412 +196.0755 0.98907 +196.1114 0.323544 +204.0803 0.251382 +206.0971 0.216613 +207.0681 0.588094 +208.0756 15.047157 +209.0835 100 +222.0912 3.983499 +223.0994 2.719757 +224.107 56.181706 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +55.0541 4.376841 +58.0649 3.693073 +59.0492 2.24542 +70.0649 3.843901 +72.0807 71.649123 +79.054 2.867089 +81.0699 5.005309 +83.0491 100 +84.0807 7.567116 +88.0756 10.835808 +98.0963 31.626029 +116.0706 8.581663 +116.1068 18.230339 +375.2725 2.818362 +631.0161 2.567473 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +55.054 1.84202 +59.0492 1.978483 +72.0807 26.268442 +73.052 0.859787 +81.0697 2.651309 +83.0491 100 +84.0808 3.433791 +85.0284 1.161012 +87.0442 1.24346 +88.0756 8.826266 +98.0963 22.154789 +100.0755 1.937312 +113.0594 2.073375 +114.091 1.621617 +116.0705 13.648001 +116.1068 13.063405 +158.1175 14.898896 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +196.1133 100 +240.1029 69.595951 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +92.0505 66.362354 +179.086 39.882752 +180.0817 100 +192.0816 70.277667 +194.097 65.900826 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +223.0993 0.954668 +224.1071 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +179.0726 0.116481 +191.0722 0.120356 +208.0766 0.214397 +222.0919 0.105888 +223.1 0.319463 +224.107 65.746271 +241.1097 1.593055 +242.1176 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +196.1131 3.46955 +240.1031 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +121.0638 0.738626 +138.9934 1.080294 +207.1009 0.290927 +276.0782 51.556843 +316.1096 100 +326.0944 0.30211 +344.1042 13.574212 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +87.044 1.897899 +121.0648 38.284955 +138.9945 100 +161.0961 13.554917 +189.0906 2.047662 +207.1021 7.900004 +276.0785 70.931998 +316.1096 89.448757 +344.1038 3.392144 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +179.0865 2.959893 +180.082 7.192512 +192.082 8.91603 +194.0976 5.655417 +196.1133 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.087 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +185.0608 0.336519 +197.061 39.226877 +209.0974 100 +213.0914 0.155176 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04789199996935167 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0469 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +77.0384 4.037373 +159.0308 100 +169.0171 5.459395 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +105.0333 2.606502 +177.0548 0.48329 +194.0727 0.43928 +209.0961 31.581706 +255.1016 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +110.9946 0.133522 +138.9946 61.233714 +174.0915 18.882661 +202.0864 0.469547 +220.097 0.276988 +312.0785 1.055979 +358.0841 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +85.0296 3.912265 +126.9955 100 +213.0436 2.096934 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04789199996935167 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0469 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +53.0385 69.821905 +77.0385 67.916459 +95.0492 50.511146 +96.0526 55.896482 +105.0447 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +53.0385 1.016639 +77.0386 9.097216 +91.0543 0.451159 +93.0699 1.002553 +95.0491 0.859522 +103.0543 5.643705 +105.0335 100 +121.0647 0.967798 +131.0492 6.699628 +149.0599 0.712042 +166.0773 0.957224 +177.0546 14.943785 +177.0658 2.577868 +181.1012 1.204241 +191.0856 0.795518 +194.0726 11.904982 +209.0961 13.042805 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +158.0611 85.913831 +282.0326 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04789199996935167 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0469 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +53.0385 30.19953 +77.0384 90.050529 +95.0491 27.383833 +159.0301 100 +169.0171 39.340978 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +85.0296 18.826732 +126.9955 100 +213.0324 45.41157 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04789199996935167 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0469 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +77.0385 56.858721 +105.0448 43.616406 +159.0309 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +86.9997 0.155695 +110.9995 0.269694 +138.9945 100 +159.0677 0.114181 +174.0912 2.031514 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +72.0807 13.484502 +83.0491 100 +116.0704 17.843475 +116.1074 14.704144 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +83.0491 67.960378 +88.0757 53.8624 +98.0964 12.824577 +100.0757 10.806404 +101.0596 14.680538 +116.0707 24.484444 +132.1022 10.468396 +156.1023 13.60805 +174.1124 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +85.0297 6.333296 +126.9959 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +85.0293 2.053708 +126.9957 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +158.061 100 +297.0568 84.628902 +312.0773 35.123208 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +558.5748 2.46153 +749.5152 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +126.9955 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +126.9959 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +85.0295 8.068321 +126.9957 100 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +83.0491 100 +116.0702 10.443944 +116.1068 28.372514 +158.1174 52.286092 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +126.9954 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +179.0865 0.457153 +180.0822 1.115464 +192.0821 0.930357 +194.0972 0.686153 +196.1133 100 +240.1029 3.154846 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004108000013047786 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +85.0296 2.688865 +126.9957 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +53.0385 0.704172 +77.0386 2.970728 +93.0701 0.399279 +103.0543 1.191932 +105.0335 100 +131.0492 4.143229 +177.0547 24.130175 +181.1012 0.652292 +194.0726 9.725717 +209.0962 92.972019 +255.1026 1.386719 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +77.0384 0.694949 +105.0335 31.024004 +131.049 0.636995 +177.0546 8.436442 +194.0725 1.486674 +209.0962 100 +255.1015 25.745538 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +55.054 4.957259 +70.0649 7.222466 +72.0807 99.41419 +79.0544 3.645016 +81.0701 6.551992 +83.049 100 +84.0805 9.230364 +87.0677 2.702207 +88.0755 6.476136 +98.0963 26.491597 +116.1066 7.486614 + +# SampleName = Tylosin +# InChI = InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +# InChIKey = WBPYTXDJUQJLPQ-GSDFIKGFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026004000005741545 +# MSLevel = MS2 +# IonizedPrecursorMass = 916.5264 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000000001000001010100000000110011001010111010010001100101110001011001111011100111111010110111011111111110111000000000000000000000000000 +549.5612 2.228798 +754.4348 4.673566 +772.4473 100 + +# SampleName = Clofibric acid +# InChI = InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) +# InChIKey = TXCGAZHTZHNUAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04789199996935167 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0469 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +53.0386 34.395066 +77.0387 100 +95.0496 41.831421 +105.045 53.99712 + +# SampleName = Azithromycin +# InChI = InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = MQTOSJVFKKJCRP-OHJWJPDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017439999737689504 +# MSLevel = MS2 +# IonizedPrecursorMass = 749.5158 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001011000000000110011101010110110010001001101110001111001100011100011111110110111011111111110111000000000000000000000000000 +375.2748 0.590119 +434.3103 5.185342 +573.4099 7.604891 +591.4207 100 +592.4042 5.126095 +731.5018 1.232837 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +50.0151 0.636758 +51.0229 2.162151 +55.0178 0.122598 +60.984 0.144334 +62.9631 0.138201 +75.023 0.71955 +79.0179 0.906773 +80.0257 0.662682 +86.9997 7.613543 +93.0334 0.425637 +110.9996 4.138947 +114.9947 0.982897 +129.0102 1.729598 +131.073 1.249155 +138.9948 100 +140.003 0.435557 +159.068 0.669593 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +105.0333 2.843921 +177.0551 0.727277 +194.0727 0.22956 +209.0961 31.933625 +255.1017 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +179.0723 0.149341 +180.0808 0.969468 +181.0885 0.839222 +191.0734 0.1181 +194.0964 0.328734 +196.0758 0.157894 +196.1119 0.188205 +206.0966 0.144155 +207.0677 0.170513 +208.0756 1.792457 +209.0836 36.219458 +222.0915 1.450429 +223.0999 1.030305 +224.1071 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +224.1071 61.869786 +241.1096 2.524505 +242.1177 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +53.0388 0.411268 +77.0384 3.123139 +103.0541 1.179881 +105.0335 100 +131.0489 4.408109 +177.0547 25.608201 +181.1013 1.061015 +194.0725 9.479804 +209.096 95.017851 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +53.0385 8.064975 +77.0386 82.564227 +79.0545 1.807525 +81.0333 1.49223 +91.0542 6.018284 +93.0698 4.580423 +95.0491 11.191478 +103.0542 31.313279 +105.0334 100 +105.0447 27.869906 +121.0646 2.469883 +131.0493 4.097649 +131.0609 2.220222 +165.0698 8.520845 +166.0779 2.631694 +177.055 2.442454 +191.0864 1.111965 +194.073 6.833042 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +105.0335 1.652257 +177.0545 0.959394 +209.0961 100 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +316.2106 0.936014 +540.3546 2.196182 +558.3627 26.80531 +590.3894 100 +716.4559 2.605968 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +72.0807 1.710525 +83.0491 10.815213 +87.044 1.858268 +98.0964 6.544808 +113.0596 5.08797 +116.0706 10.997427 +116.1069 10.77429 +127.0751 2.799684 +158.1175 100 +316.2109 4.096137 +558.363 5.654687 +590.3893 38.664256 +692.1255 1.328499 +748.4845 56.904077 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.087 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +197.0607 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +180.0803 0.141054 +208.075 0.2757 +209.0835 2.975917 +222.0916 0.192999 +223.0993 1.133789 +224.1071 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +196.1136 3.971733 +240.1031 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +86.9997 0.457791 +110.9997 2.72662 +129.0101 0.152641 +131.0731 0.792301 +138.9948 29.992066 +139.0056 3.537139 +159.068 2.164124 +174.0915 100 +202.0864 2.155057 +312.0788 6.380724 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +92.0504 7.368072 +179.0866 15.308984 +180.0819 33.598596 +192.0821 38.912459 +194.0974 24.189012 +196.1128 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +312.0791 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +138.9945 100 +174.0913 4.598078 +312.0782 0.331559 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.087 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +197.0611 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038327999959619774 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0841 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +51.0229 0.348046 +75.0228 0.118716 +79.0178 0.203558 +86.9996 1.402205 +110.9996 0.696083 +114.9947 0.204778 +129.0101 0.369609 +131.073 0.42573 +138.9945 100 +139.0056 15.438864 +159.0679 0.442742 +174.0912 1.133041 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +92.0504 3.21934 +179.0864 13.344866 +180.0819 34.441907 +192.0815 33.593599 +194.0975 30.228954 +196.113 100 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +158.1173 79.090155 +679.4361 100 +837.5348 38.520976 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +87.0442 2.82319 +121.0647 42.700798 +138.9944 100 +161.0959 14.741247 +189.0907 1.754171 +207.1014 7.000819 +276.0783 61.525089 +316.1096 98.665892 +344.1055 2.541238 +362.116 2.634422 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +59.0491 1.291113 +87.0439 1.996055 +120.0569 1.195996 +121.0647 50.859629 +138.9944 100 +161.0959 11.14663 +189.0913 1.020667 +276.0776 1.442052 +316.1103 2.115724 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +180.0807 1.035716 +181.0881 0.655198 +194.0963 0.461411 +208.0757 1.674063 +209.0835 36.316064 +222.0917 1.595755 +223.0997 1.501722 +224.1071 100 +242.1187 0.202983 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +167.0723 0.302955 +178.061 0.230994 +179.0733 0.716644 +180.0807 14.226504 +181.0886 6.481242 +183.0678 1.168677 +191.0736 0.25954 +194.0966 1.636859 +195.0998 0.309521 +196.0761 0.977513 +196.1118 0.288828 +208.0757 15.070423 +209.0836 100 +222.091 4.5956 +223.0993 3.159128 +224.1068 54.851724 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +59.0491 5.183902 +77.0385 24.430775 +91.0541 30.208118 +93.0698 21.067565 +95.0491 2.976618 +103.0541 47.250702 +105.0446 6.609158 +110.9995 8.939839 +121.0647 68.035384 +129.01 6.109727 +138.9944 68.445371 +139.0056 100 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +430.2667 0.857711 +661.4272 2.780248 +679.4371 100 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +55.0542 2.296141 +72.0808 14.1897 +73.0524 0.954081 +81.0697 1.005058 +83.0492 100 +88.0757 9.707583 +98.0964 24.581444 +100.0758 2.958325 +113.0597 9.343366 +114.0913 3.368163 +116.0706 28.837001 +116.107 25.676554 +127.0753 1.313299 +158.1175 88.473792 +353.1224 0.821819 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +180.0816 0.166445 +208.0751 0.37561 +209.0835 3.32381 +223.0999 1.094946 +224.107 100 +241.1098 0.136538 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +274.0642 100 +316.1117 0.726403 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +223.1 0.948241 +224.1071 100 +241.1097 0.75336 +242.1174 10.663256 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0296 7.51675 +154.0065 2.71885 +274.0643 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +180.0814 0.17027 +209.0836 0.112828 +223.0993 0.979942 +224.1071 100 +241.1097 0.755872 +242.1175 9.483161 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +223.0993 1.383693 +224.1071 100 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +192.0807 5.363964 +194.0963 100 +220.0754 8.754844 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0541 0.471511 +69.0699 5.655349 +70.04 2.096288 +89.0384 0.423999 +98.9998 0.349601 +122.9996 2.514021 +124.0071 0.754151 +132.9608 0.275319 +139.0057 0.601125 +152.0022 0.571968 +158.9764 100 +172.9558 14.625895 +190.966 1.156249 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0542 0.785361 +69.0699 11.174241 +70.0399 2.065093 +158.9763 100 +172.9555 10.616598 +186.9712 3.003545 +190.9661 3.833758 +259.0292 0.276297 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +116.1067 15.486131 +158.1172 68.66898 +679.4356 100 +837.5287 51.001746 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +65.0385 1.986033 +67.0544 0.836853 +72.0444 4.267564 +91.0543 41.944132 +93.0696 0.457775 +100.0757 1.660678 +109.0647 4.974036 +118.0654 1.224003 +119.0492 100 +119.0605 15.346556 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +274.0641 100 +316.1109 0.386886 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +72.0807 5.960993 +83.0491 30.819422 +98.0963 7.487782 +113.0593 5.665282 +116.0705 12.170045 +116.1069 26.150808 +158.1175 100 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +72.0807 32.794471 +83.049 100 +88.0755 11.456714 +98.0962 24.63305 +116.0703 19.182928 +116.1069 27.997902 +158.1172 12.446529 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0295 13.656503 +154.0066 92.663551 +274.064 100 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +119.0491 1.88219 +176.1072 0.124317 +192.1385 100 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +293.9767 3.711113 +321.1085 23.319692 +357.9582 14.077314 +362.9827 7.662654 +374.9835 100 +431.0095 27.302073 +435.0036 13.557706 +449.0202 79.426057 +451.8274 20.286647 +500.8825 25.234392 +528.8743 32.324888 +542.8901 17.10549 +591.9461 8.826447 +626.7758 7.899633 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +77.0387 0.492696 +105.0335 18.677144 +151.039 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0294 9.589269 +154.0066 100 +274.0624 6.659352 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +293.9409 0.634512 +399.1636 0.218786 +526.0685 0.881274 +602.9115 2.507524 +652.9714 2.605081 +730.8232 0.889251 +743.8571 0.432295 +747.8512 0.738326 +785.8651 0.255373 +803.8765 100 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +77.0386 0.452936 +105.0335 18.415481 +151.039 100 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +119.0364 10.495042 +132.0442 11.477396 +142.0293 11.909791 +145.0392 10.19137 +147.031 18.492556 +158.0235 17.30058 +175.0272 19.923643 +176.0345 11.098403 +257.9409 68.352276 +270.9355 16.628276 +273.9354 96.132357 +275.9523 13.930291 +285.9355 11.969569 +297.9359 11.357441 +301.9308 100 +319.9395 11.324364 +325.9489 11.172926 +374.9843 21.925014 +398.8484 12.199914 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +302.1305 2.047409 +320.1405 100 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +325.9466 10.389981 +357.9555 9.084875 +362.9833 6.760621 +374.9833 100 +431.0103 24.791115 +435.0038 16.951487 +449.0199 71.477796 +451.8273 15.513637 +466.0441 8.892893 +500.8799 28.198718 +528.8746 25.67876 +542.8916 23.25743 +591.9459 10.687103 +602.9146 11.551488 +626.7765 6.197391 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +51.0228 0.148695 +53.0385 2.09559 +55.0177 0.155487 +65.0385 0.909635 +67.0542 0.866642 +68.9971 0.379955 +77.0386 4.308828 +79.0179 0.114595 +80.0257 0.372286 +81.0335 0.407685 +93.0334 0.174765 +95.0491 22.576657 +105.0335 41.646352 +105.0446 3.942276 +108.0206 4.005265 +110.0357 0.177955 +121.0396 0.419853 +123.0441 3.700394 +136.0155 0.514046 +140.0621 0.168654 +141.0544 0.29336 +151.0389 100 +152.062 0.156137 +168.0571 0.786921 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +119.0361 25.927189 +132.0445 28.759901 +147.0315 69.828988 +176.0346 23.504957 +228.9386 34.725647 +257.9411 94.267691 +270.9366 35.814143 +273.9357 100 +275.9509 23.519383 +301.9296 53.047789 +325.9562 25.587526 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 146 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +56.0495 0.313203 +70.0652 1.707993 +109.0446 0.268957 +116.0496 0.895686 +130.0654 0.82825 +135.048 1.029661 +136.0559 2.386078 +137.0634 0.313579 +143.0605 0.587459 +143.0733 0.287139 +144.0451 0.645935 +144.056 0.276513 +144.0809 0.334778 +146.04 0.280435 +148.0557 2.189741 +149.0511 0.30017 +149.0637 0.678674 +150.0721 0.793492 +151.0428 0.280243 +151.0671 0.658177 +152.0745 4.024117 +155.061 0.884097 +156.0683 1.571352 +157.0759 1.621955 +158.06 0.415758 +159.0542 0.214944 +159.0922 0.51446 +160.0562 0.352444 +161.0512 0.548212 +161.064 0.803628 +162.0354 1.745097 +162.0588 0.388594 +162.0719 0.680709 +163.0432 1.198201 +163.0668 3.94005 +163.0796 0.242206 +164.0507 2.469446 +165.0449 0.60276 +165.0588 0.782895 +165.0825 7.837549 +167.0605 0.516006 +169.0762 0.781497 +170.0711 0.38051 +171.055 0.395045 +171.0918 2.948423 +172.0762 0.802392 +174.0591 0.843396 +175.0668 2.391001 +176.0502 1.192733 +176.0746 11.908117 +177.0582 1.375693 +177.0823 1.733951 +178.0291 0.287126 +178.0536 1.435001 +178.0667 1.456723 +178.0896 0.336253 +179.0617 3.905543 +179.0983 4.491311 +181.0753 0.293273 +183.0914 0.895385 +184.0633 1.732299 +184.0873 0.223174 +185.0712 5.850124 +185.1088 0.534689 +186.0583 0.498951 +186.1017 0.213374 +187.0667 3.175789 +188.0504 1.003962 +188.0744 0.281596 +189.0465 1.392974 +189.0824 13.83172 +190.0655 2.53627 +190.0901 0.76273 +191.062 6.700076 +191.0979 1.472619 +192.0701 1.358105 +193.0774 1.47535 +195.0331 0.563189 +196.087 0.789213 +197.0491 0.716989 +197.0708 0.380668 +197.0957 1.010925 +198.0684 1.756084 +198.1029 2.629079 +201.0825 0.288722 +202.029 0.280231 +202.0543 0.413229 +202.0893 0.581551 +203.0617 22.394298 +204.0696 9.634401 +204.1061 8.946341 +205.0776 30.818771 +206.0851 2.002877 +207.093 2.658596 +210.1026 1.034291 +211.1108 4.41736 +212.0827 0.906416 +213.1016 1.256933 +215.026 0.37838 +215.0984 1.03166 +217.041 1.246675 +217.0772 2.871925 +218.0853 4.625181 +219.0573 0.467858 +219.093 7.209172 +221.0724 0.521707 +223.0637 1.745525 +224.0448 0.373005 +224.0823 0.889955 +224.1191 0.259582 +225.0911 1.570792 +225.1254 0.682396 +226.0614 1.866792 +226.0977 5.657497 +226.1341 1.790289 +227.0819 0.44755 +228.1133 0.572686 +230.1086 0.95914 +230.1287 0.380913 +231.0567 100 +232.0645 0.514354 +233.1085 14.664881 +235.0523 0.283186 +238.1331 0.419906 +239.081 0.346806 +239.1048 0.386654 +243.0563 0.425862 +245.0724 3.48713 +246.1399 0.531903 +249.0674 1.83945 +252.0766 1.199774 +253.0851 1.805761 +254.0925 13.714015 +254.1285 3.231855 +256.1337 0.346905 +258.1401 1.918021 +259.0882 2.214124 +263.0814 0.743228 +272.1021 2.750674 +273.0906 0.283731 +274.0988 6.119048 +282.1236 13.595578 +292.1094 1.632423 +300.1342 3.048359 +302.1306 26.274843 +320.1407 7.258165 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +53.0385 0.529619 +77.0385 1.401657 +95.0491 3.368063 +105.0335 42.224869 +108.0206 0.384918 +123.0441 0.928045 +136.0151 0.124316 +151.0389 100 +168.057 0.304368 +229.0858 1.553305 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +91.0541 2.650336 +116.0493 2.900163 +117.0573 2.522446 +151.0544 0.770319 +152.0619 8.920137 +165.0697 25.38307 +166.0649 2.008013 +166.0776 2.26331 +167.0729 9.391698 +176.0615 1.834183 +177.058 2.218852 +178.0655 3.860421 +179.0728 53.904086 +190.0653 4.747403 +191.0727 17.922527 +192.0806 47.860402 +193.0884 100 +194.0962 89.863658 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +58.0651 0.156707 +70.0652 1.387461 +136.0557 0.155247 +152.0747 0.320435 +159.0928 0.193034 +163.0423 0.232015 +163.0668 0.671395 +164.0508 0.609291 +165.0592 0.223866 +165.0825 1.542036 +172.076 0.74281 +175.0663 0.270572 +176.0746 1.64701 +177.0581 0.224621 +177.0825 0.679272 +179.0614 0.957493 +179.0985 1.044452 +184.0637 0.545674 +185.0711 2.000865 +185.1084 0.270425 +186.0589 0.171664 +187.0667 0.734541 +188.0508 0.276701 +189.0825 1.091745 +190.0657 0.922459 +190.0902 0.184099 +191.0622 2.250858 +191.0984 0.464037 +193.0768 0.355084 +196.0874 0.167372 +198.0692 0.733388 +198.1029 0.494469 +199.0757 0.55224 +200.0827 0.196307 +201.1016 0.351021 +202.0896 0.239113 +203.0617 7.402098 +204.0696 8.244504 +204.1062 2.318101 +205.0776 22.790624 +206.0854 2.811777 +207.0929 2.024044 +211.1109 1.382726 +212.082 0.616536 +212.1182 0.331362 +213.1021 1.27933 +215.0981 0.965011 +216.0733 0.212219 +217.0771 0.843175 +218.0852 2.378536 +219.0931 10.500544 +220.0996 0.374926 +221.0728 0.301939 +223.0643 0.788246 +225.0907 0.833205 +226.0979 2.938182 +226.1343 1.536468 +227.0824 0.282389 +227.106 1.539864 +228.1132 1.391618 +230.0835 0.322672 +230.1287 0.333954 +231.0566 26.900516 +233.1087 44.664993 +239.1062 0.189145 +241.1206 0.289612 +245.0723 0.833536 +245.1084 0.591134 +246.104 0.396221 +246.1413 0.739173 +248.1184 0.419753 +249.0679 0.670923 +252.0757 0.328489 +253.0847 1.482855 +254.0926 6.167603 +254.1288 2.734045 +256.1448 3.188655 +258.1402 1.235917 +259.0879 1.682694 +272.1018 1.290095 +273.0908 0.384624 +274.0988 5.670367 +274.1353 2.420979 +276.151 3.830653 +277.0976 0.222907 +282.1239 25.416007 +292.1092 1.369471 +300.1346 5.2911 +302.1303 100 +320.14 27.264654 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 196 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +56.0495 0.477268 +58.065 0.205962 +70.0652 0.843048 +89.0387 0.560318 +92.0493 0.339566 +103.0542 0.360895 +107.0292 0.285235 +109.0448 1.355268 +110.0402 0.368929 +115.0543 0.765146 +116.0495 2.807896 +117.0573 0.788134 +122.04 1.232282 +128.0496 1.128531 +129.0574 0.401866 +130.0652 2.72097 +131.0604 0.890211 +132.0244 0.397307 +133.0448 0.719533 +134.0401 2.148926 +134.06 0.775447 +135.0479 4.364478 +136.0558 4.985383 +137.0272 0.739516 +137.0512 0.676137 +137.0636 0.610703 +140.0494 0.651417 +142.0651 0.559724 +143.0604 1.51425 +143.073 0.561912 +144.0445 0.962213 +144.0556 0.880341 +144.0806 0.343565 +146.0402 0.957902 +147.0483 0.39644 +148.0558 11.079383 +149.051 1.37631 +149.0635 1.362574 +150.0354 0.409553 +150.0586 0.506388 +150.0714 1.10141 +151.0427 1.476531 +151.0665 0.788946 +152.0507 0.788099 +152.0745 8.04129 +155.0605 3.478122 +156.0683 4.473243 +157.0761 2.250939 +158.0603 0.755895 +159.0919 0.200443 +160.0434 0.366731 +160.0558 0.976865 +161.0273 1.144336 +161.051 2.529125 +161.0636 2.823325 +162.0351 4.735362 +162.0588 1.848311 +162.0716 1.362247 +163.0428 3.028307 +163.0667 4.913396 +163.0788 0.344055 +164.0507 3.086775 +164.0747 0.245735 +165.046 1.329498 +165.0582 0.385348 +165.0824 4.559659 +167.0606 0.899473 +169.0169 0.239478 +169.076 1.704392 +170.0712 1.189193 +170.0838 0.561016 +171.0552 0.711548 +171.0918 2.82133 +172.0556 0.337284 +172.0755 0.432268 +173.0509 0.855389 +174.0351 0.594809 +174.0589 2.842842 +175.0303 0.561001 +175.0667 8.005027 +176.0509 2.603201 +176.0745 17.752095 +177.0457 0.262119 +177.0585 2.477107 +177.0823 1.504528 +178.0537 1.777849 +178.0663 1.826269 +179.0615 3.988728 +179.0745 0.502547 +179.0981 2.902529 +180.0453 0.207967 +181.0759 0.440822 +182.0713 0.587785 +182.0842 0.252472 +183.0553 0.67031 +183.0792 0.589003 +183.0919 0.893152 +184.0632 1.885253 +184.0867 0.182994 +185.071 5.404093 +186.0588 0.540875 +187.0667 4.513931 +188.0381 3.498981 +188.0507 1.262397 +188.0747 0.805251 +189.0457 3.060516 +189.0824 40.046391 +190.0299 0.271039 +190.0537 1.296517 +190.0664 2.798892 +190.09 0.683156 +191.0616 6.076651 +191.0742 0.697199 +191.0984 0.861289 +192.0696 0.813547 +192.0818 0.218451 +193.0536 0.661633 +193.077 0.94765 +195.0327 1.045352 +196.0872 1.472591 +197.0486 0.368849 +197.0711 0.669761 +197.0948 0.969212 +197.1081 0.250521 +198.0664 1.350427 +198.0789 1.118448 +198.1027 1.589915 +199.0494 0.150275 +199.075 0.185484 +199.0871 0.433501 +201.0824 0.511116 +202.0294 0.212971 +202.0536 0.532633 +202.09 0.342531 +203.0616 31.962759 +203.0982 4.689312 +204.0694 3.740335 +204.1059 5.357826 +205.0772 14.91794 +206.085 0.253298 +207.0561 0.328384 +207.0928 1.313421 +210.0659 0.358539 +210.1025 1.122943 +211.0871 0.238478 +211.1106 2.739978 +212.0822 0.578969 +213.102 0.347674 +215.0254 0.956085 +215.0615 0.394223 +215.0978 0.726809 +216.0329 1.075829 +216.07 0.477822 +217.0409 2.51735 +217.0773 3.183027 +218.0485 0.800301 +218.062 0.215585 +218.0852 2.443348 +219.0565 0.571337 +219.0927 2.267427 +221.0722 0.334606 +223.0639 0.90123 +224.0455 0.814631 +224.0822 0.799647 +224.1189 0.226598 +225.0532 0.623385 +225.0899 0.551552 +225.1264 0.257837 +226.061 1.214571 +226.0975 2.520483 +226.1335 0.279513 +227.0823 0.33225 +230.0487 0.257644 +230.1086 0.736897 +231.0567 100 +232.0644 0.47899 +233.1079 1.567526 +235.0517 0.499716 +238.0614 0.633988 +238.1341 0.237607 +243.0567 0.182747 +245.0723 3.233209 +249.0671 1.480704 +252.0766 0.684537 +253.0848 0.403454 +254.0925 4.269474 +254.1288 0.46474 +258.1396 0.604907 +259.0876 0.630345 +263.0824 0.248645 +272.0825 0.164417 +272.1032 0.884499 +274.0987 0.968693 +282.1241 1.050164 +292.1098 0.371354 +302.1289 1.207794 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +276.1504 0.914511 +302.1301 1.757184 +320.1405 100 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0384 0.545067 +68.0494 0.254004 +78.0336 0.175185 +92.0494 6.352808 +93.0449 0.280094 +93.0573 0.460833 +94.0523 0.436386 +95.0603 7.525578 +108.0443 12.22418 +156.0113 34.047084 +157.0066 3.7154 +184.0868 19.237655 +186.1028 0.568056 +232.0528 0.292997 +250.0645 100 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +167.0854 0.917911 +177.0698 0.730593 +179.0728 1.36248 +192.0807 26.185722 +193.0885 5.513462 +194.0964 100 +237.1012 0.730451 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +70.0652 0.151249 +207.0933 0.194417 +219.0929 0.936701 +228.1128 0.101308 +233.1086 9.496933 +256.1446 3.284857 +259.1248 0.139754 +274.135 0.793976 +276.1509 63.762237 +302.1301 82.740358 +320.1406 100 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +58.0651 0.105676 +70.0652 0.494457 +185.0713 0.115156 +191.0615 0.139901 +192.0692 0.138397 +192.0824 0.247904 +201.1026 0.204543 +203.0616 0.691376 +204.0695 1.228044 +205.0773 2.721511 +206.0853 1.002922 +207.0929 0.676687 +212.0822 0.135994 +213.1025 0.250391 +215.098 0.352963 +218.0853 0.183968 +219.093 5.321412 +220.1008 0.305906 +226.0978 0.329299 +227.1055 1.164389 +228.1133 1.011046 +230.0847 0.148952 +231.0566 0.662125 +231.0929 0.300927 +233.1088 33.848323 +241.1209 0.201358 +245.1086 0.21112 +247.1118 0.280586 +248.1197 0.246418 +254.0925 0.171631 +254.1283 0.231462 +256.1446 7.233784 +259.0882 0.382334 +259.1244 0.338758 +274.099 0.235151 +274.135 1.685957 +276.1509 23.234913 +282.1237 4.140021 +300.1341 0.871069 +302.1298 100 +320.1407 34.433099 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +72.0444 0.483328 +91.0542 0.572229 +100.0757 0.652405 +119.0492 17.257797 +176.1068 0.191977 +192.1384 100 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +55.0177 0.322034 +65.0386 4.828768 +67.0542 1.259472 +72.0445 3.688283 +77.0386 0.358337 +91.0543 100 +93.07 0.472557 +95.0489 0.606432 +100.0756 0.51346 +109.0648 8.863038 +118.0652 4.220889 +119.0493 68.924008 +119.0605 27.8615 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +65.0385 0.168631 +72.0444 3.911603 +72.0811 0.436254 +91.0542 3.488876 +100.0757 4.455962 +119.0492 100 +192.1385 83.535282 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +72.0444 0.562953 +91.0543 0.550135 +100.0757 0.542515 +119.0492 16.399355 +192.1386 100 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 188 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +56.0495 0.51974 +58.0652 0.291517 +70.0652 1.46882 +109.0448 0.309275 +110.0403 0.143651 +115.0544 0.193348 +116.0495 0.803846 +117.0574 0.253415 +122.0403 0.270065 +128.0496 0.187813 +130.0653 0.725813 +134.0402 0.337346 +135.048 0.982273 +136.0557 2.26052 +137.0267 0.242326 +137.064 0.18708 +140.0493 0.164478 +142.0647 0.396267 +143.0604 0.548004 +143.0731 0.310807 +144.0445 0.642511 +144.0556 0.41064 +144.0808 0.262936 +148.0558 1.931986 +149.0508 0.468577 +149.0636 0.377505 +150.0589 0.276325 +150.0716 0.589036 +151.043 0.430158 +151.0666 0.66683 +152.0503 0.291069 +152.0745 3.707904 +155.0605 0.793993 +156.0682 1.446037 +157.0761 1.19339 +158.0603 0.493213 +159.0919 0.72892 +160.0563 0.310333 +161.0511 0.58423 +161.0636 1.058384 +162.0351 1.746643 +162.0593 0.419452 +162.0716 0.582424 +163.0429 1.496416 +163.0668 3.980512 +163.0787 0.372241 +164.0507 1.991154 +165.046 0.453752 +165.0585 1.058913 +165.0823 7.869795 +167.0606 0.363452 +169.0761 0.81003 +170.0712 0.505664 +170.0838 0.279074 +171.0554 0.337913 +171.0918 2.603158 +172.0558 0.16706 +172.0759 1.004577 +174.059 0.552466 +175.0667 2.3463 +176.0509 1.163783 +176.0745 11.329965 +177.0463 0.280837 +177.0586 1.261832 +177.0823 2.098613 +178.0291 0.30078 +178.0538 1.427453 +178.0663 1.252924 +178.0898 0.487477 +179.0616 3.949848 +179.0745 0.457067 +179.098 4.093912 +183.079 0.32124 +183.0915 0.712929 +184.0633 1.368242 +184.0868 0.204973 +185.071 5.654309 +185.1071 0.569815 +186.0589 0.568553 +186.102 0.187469 +187.0667 2.749476 +188.0507 1.005369 +188.0746 0.319202 +189.0457 1.435083 +189.0824 13.816585 +190.0303 0.361912 +190.0537 1.248258 +190.0664 2.499222 +190.0901 0.908982 +191.0616 6.30868 +191.074 1.367424 +191.0982 1.230624 +192.0694 0.898334 +192.0821 0.365174 +193.0537 0.469943 +193.0774 1.14032 +195.033 0.588997 +196.087 0.773822 +197.0483 0.566376 +197.0713 0.506444 +197.0947 0.886299 +198.0661 1.482707 +198.0788 0.84885 +198.1026 2.698915 +199.0864 0.45437 +200.0813 0.364359 +201.0826 0.480916 +201.1027 0.260872 +202.0545 0.459727 +202.0907 0.427939 +203.0616 21.607436 +203.0982 2.433049 +204.0694 8.45025 +204.1059 9.575155 +205.0773 30.239328 +206.0851 1.926613 +207.0564 0.70042 +207.0929 3.110551 +210.0663 0.306303 +210.1024 0.714936 +211.0871 0.323756 +211.1105 4.546749 +212.0823 0.799485 +213.0905 0.285874 +213.1024 0.943669 +215.0252 0.33312 +215.0609 0.192769 +215.0981 1.133022 +216.0699 0.339747 +217.0408 1.404723 +217.0772 3.030294 +218.0488 0.765312 +218.062 0.313876 +218.0851 4.71829 +219.0562 0.454593 +219.0929 7.354941 +221.0719 0.69494 +223.0639 1.603351 +224.0451 0.624266 +224.0821 0.629195 +224.1189 0.283925 +225.0528 0.685294 +225.0899 1.296449 +225.1024 0.421551 +225.1263 0.599345 +226.0614 1.487952 +226.0976 5.541631 +226.1338 1.647918 +227.0814 0.357482 +227.1052 0.431799 +227.1175 0.448376 +228.1133 0.613027 +230.0492 0.245352 +230.0835 0.179214 +230.1088 1.015415 +231.0567 100 +232.0648 0.545727 +233.1084 13.478614 +235.0509 0.279398 +235.0881 0.256228 +238.0608 0.52133 +238.1338 0.269884 +239.0818 0.294331 +243.0566 0.46691 +245.0721 3.254715 +245.1084 0.325011 +246.1036 0.233434 +246.1398 0.304879 +249.0671 1.603312 +252.0769 1.064127 +253.0847 1.639388 +254.0925 13.325426 +254.1284 2.535093 +256.146 0.320167 +258.1404 1.665251 +259.0877 2.126148 +263.0826 0.580714 +272.0832 0.53277 +272.1032 2.761911 +273.0904 0.295087 +274.0987 5.592111 +274.1347 1.179951 +277.099 0.198222 +282.1237 12.601335 +292.1093 1.607569 +300.1342 2.850497 +302.13 24.003552 +320.1409 6.755068 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +192.0807 0.213201 +194.0961 2.519473 +220.0751 0.132485 +237.1021 100 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +55.0176 0.151049 +65.0386 1.902087 +67.0542 0.732033 +72.0444 4.541894 +72.0808 0.247062 +77.0389 0.175953 +91.0543 42.798521 +93.0699 0.336928 +95.0488 0.200725 +100.0757 1.876547 +109.0648 4.799376 +118.0652 1.23429 +119.0492 100 +119.0604 14.961559 +192.1384 1.903967 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +53.0385 0.108005 +77.0385 0.396765 +95.0492 0.16125 +105.0335 42.311443 +151.039 100 +211.0757 0.146022 +229.0858 24.482281 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +58.0652 0.132923 +70.0652 0.581191 +177.0827 0.13308 +192.0817 0.371934 +201.1028 0.23111 +203.0619 0.690186 +204.0696 1.585808 +205.0775 3.080265 +206.0852 0.970063 +207.093 0.885896 +213.102 0.237736 +215.0984 0.432883 +219.0929 5.798828 +220.1005 0.36016 +223.0625 0.112003 +226.0979 0.180401 +227.1058 1.158228 +228.1135 0.964288 +231.0561 0.695072 +231.0925 0.246717 +233.1087 39.32461 +241.1209 0.297459 +247.1118 0.270332 +248.1201 0.298734 +254.1287 0.234717 +256.1446 8.173229 +259.0881 0.425606 +259.1238 0.265467 +274.0983 0.363229 +274.1353 1.985987 +276.1506 24.982694 +277.0975 0.147932 +282.1236 4.003759 +300.1357 0.70777 +302.1302 100 +320.1405 33.124556 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +69.0697 0.237702 +70.0397 0.129757 +273.0447 0.253474 +342.0769 100 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +65.0385 0.572644 +67.0542 0.161985 +72.0444 3.93296 +72.0808 0.208196 +77.0386 0.104801 +91.0543 10.643234 +93.0702 0.126029 +100.0757 3.131923 +109.0648 1.224433 +118.0651 0.262217 +119.0492 100 +192.1384 12.411411 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 4.817339 +67.0418 0.534526 +68.0495 4.723569 +78.0339 0.705149 +79.0177 0.639317 +80.0495 0.504252 +92.0495 36.663245 +93.0446 0.949182 +93.0573 3.267821 +94.0526 5.761218 +94.0649 0.589692 +95.0604 38.368765 +96.0443 1.112286 +108.0444 76.124212 +110.0599 0.490064 +120.0556 0.48025 +156.0114 100 +157.0066 11.511356 +169.0766 0.865839 +184.087 64.233342 +186.1026 1.488911 +250.0641 22.31778 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0295 24.50892 +154.0067 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +121.0645 1.686785 +138.9945 1.747467 +276.0782 24.406653 +316.1094 48.687071 +344.1046 5.19311 +362.1149 100 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +55.0542 8.907846 +70.0651 4.258921 +72.0807 41.298668 +79.0541 1.896268 +81.0698 4.323087 +83.0491 100 +84.0807 7.19617 +85.0283 1.607268 +88.0757 4.288351 +98.0964 17.133384 +116.0706 2.435928 +116.107 1.688152 +353.1275 1.706471 +692.1267 2.63924 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +72.0444 0.537419 +72.0808 0.376383 +91.0542 1.132401 +100.0757 2.71953 +119.0492 100 +192.1383 3.506805 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +55.0178 0.309723 +65.0386 3.591917 +67.0542 0.947061 +72.0444 3.342529 +72.0808 0.216509 +77.0386 0.409033 +91.0543 100 +93.0699 0.628646 +95.0491 0.315691 +100.0757 0.466019 +109.0648 7.904277 +118.0652 3.837094 +119.0492 66.495147 +119.0604 28.108106 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +55.0541 3.119007 +59.0491 2.987772 +70.065 1.45165 +72.0807 33.372796 +81.0699 3.319971 +83.0491 100 +84.0807 4.593108 +87.0437 1.213911 +88.0757 8.095768 +98.0964 19.388429 +116.0708 6.229567 +116.1069 5.445238 +123.0806 1.206459 +158.1181 2.096875 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +59.049 2.833148 +77.0386 5.544698 +91.0541 11.492631 +93.0698 14.829103 +103.0541 17.637694 +110.9998 2.735514 +120.0567 2.719425 +121.0647 82.687722 +138.9944 100 +139.0056 31.976852 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +192.0807 21.45396 +193.0885 1.535828 +194.0964 100 +220.0752 0.643575 +237.1021 18.100214 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +179.0871 0.390561 +180.0817 0.793792 +192.0815 0.765083 +194.0981 0.568954 +196.1133 100 +240.103 2.265143 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +56.0492 0.228624 +104.0492 0.208386 +204.1133 21.955523 +228.1135 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +196.1134 100 +240.103 68.562781 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +196.1136 100 +240.103 0.108138 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 +# InChIKey = AGOYDEPGAOXOCK-AVDMLEEESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +55.0543 1.273514 +59.0491 1.69108 +72.0808 25.417336 +73.052 0.997812 +81.0698 3.176007 +83.0492 100 +84.0807 3.554623 +88.0757 10.312483 +98.0964 22.690739 +100.0758 1.325986 +113.0597 1.872035 +114.0914 1.87928 +116.0707 15.939709 +116.107 17.362796 +127.0755 1.320679 +158.1176 17.869524 +692.126 1.848268 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +59.0491 2.246016 +91.0541 2.132724 +93.0697 4.548491 +103.0541 2.910018 +120.0569 1.955261 +121.0646 74.384006 +138.9943 100 +139.0055 5.82309 +161.0958 2.704861 +189.0914 1.080477 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0541 0.432105 +69.0699 2.907738 +70.04 2.052484 +72.9843 0.438063 +89.0387 1.602383 +98.9997 1.837253 +122.9996 11.629375 +124.0075 3.860025 +132.9605 1.320183 +139.006 0.826631 +144.9612 0.560908 +152.0021 0.646741 +158.9764 100 +172.9564 15.385219 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +92.0504 72.547589 +179.0865 48.262598 +180.0816 97.912713 +192.081 82.106519 +194.0978 100 +196.1128 94.688624 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +72.0807 24.33424 +83.0491 82.207045 +88.0756 14.288253 +98.0963 26.756397 +113.0595 10.438572 +116.0706 33.900365 +116.1068 54.311612 +158.1174 100 +530.2223 6.711712 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +121.0635 0.311639 +138.9932 0.559906 +138.9952 0.762268 +276.0783 52.41456 +316.1097 100 +326.0949 0.485538 +344.1043 12.478463 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0383 0.397007 +92.0494 4.817712 +93.045 0.289896 +95.0603 2.940501 +108.0444 11.24897 +156.0115 100 +157.0065 10.246095 +184.0869 59.563139 +186.1027 0.428265 +232.0538 6.455978 +250.0636 1.802143 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +114.0342 11.463262 +142.0286 15.279015 +158.0235 16.732535 +175.0263 18.94378 +176.034 15.828695 +257.9407 63.7086 +270.9373 15.452268 +273.9355 100 +293.9287 53.682856 +301.9307 97.962705 +325.9558 16.603813 +374.9832 21.137629 +398.8492 17.383802 +492.9903 10.312413 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +257.9421 6.723455 +273.9349 16.301924 +275.9508 6.061702 +293.9185 23.657373 +297.935 7.30521 +301.9308 57.703766 +319.9401 12.152843 +321.1088 13.966266 +357.9564 23.382176 +362.9851 12.673478 +374.9832 100 +411.8336 5.084111 +413.8137 7.954804 +449.0206 6.788095 +451.8274 13.223873 +500.8796 36.994525 +528.8739 13.241473 +626.7791 7.177531 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +219.093 0.383676 +227.1053 0.118858 +228.1132 0.192574 +233.1087 2.723268 +256.1447 3.729982 +274.1357 0.408038 +276.1507 66.524592 +302.1299 100 +320.1405 7.008171 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 14.711147 +67.0419 0.866673 +68.0495 10.659426 +69.0336 0.492424 +78.0337 1.393006 +79.018 1.463132 +92.0495 62.332678 +93.0449 4.400354 +93.0572 5.84286 +94.0526 10.260597 +95.0604 45.509745 +96.0444 2.387538 +108.0445 100 +110.06 4.630189 +120.0555 0.526718 +156.0114 34.063056 +157.0067 4.958374 +167.0605 1.306281 +169.0755 0.669073 +184.0869 47.500172 +186.1019 0.897472 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +179.0868 2.666814 +180.0817 7.126321 +192.0822 6.517185 +194.0974 4.492621 +196.1132 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0297 21.608124 +154.0068 100 +274.0645 98.295837 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +158.9763 100 +172.9915 2.051578 +186.9711 6.964977 +204.9817 53.170272 +215.0398 0.962149 +259.0289 1.046113 +273.044 29.380747 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +72.0807 44.540358 +83.0491 100 +88.0754 10.376925 +98.0963 25.712923 +116.0705 19.955557 +116.107 24.791055 +158.1179 19.161029 +430.2683 6.283584 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +191.072 0.156489 +192.0806 6.424952 +193.0884 0.780431 +194.0963 46.383095 +220.0756 1.329156 +237.1022 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0295 15.808226 +154.0066 100 +274.0629 8.112437 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +72.0807 97.401939 +83.049 100 +98.0964 43.302013 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +92.0491 0.459746 +95.0602 0.154879 +156.0112 2.029601 +184.0864 0.589067 +250.0646 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0295 6.85055 +154.0066 2.262293 +274.0642 100 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +105.0335 11.296277 +151.039 30.92209 +229.0859 100 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0541 0.507091 +69.0699 5.457568 +70.04 1.794289 +84.0554 0.255831 +98.9997 0.242146 +122.9995 2.40832 +124.0075 0.65979 +139.0056 0.628887 +152.0022 0.560668 +158.9763 100 +172.9555 15.107023 +172.9667 1.371039 +186.9707 0.454197 +190.9663 1.436817 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 163 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +56.0495 0.474029 +58.0653 0.286702 +70.0652 1.183802 +89.0387 0.572994 +92.0494 0.400824 +103.0546 0.493245 +107.0289 0.264209 +109.0449 1.503312 +110.0403 0.435788 +115.0542 0.847957 +116.0497 2.899156 +117.0576 0.693821 +122.0403 1.406126 +128.0494 1.073336 +129.0574 0.59011 +130.0653 3.059849 +131.0605 0.88971 +132.0246 0.336016 +133.0451 0.465278 +134.0402 1.921965 +134.06 0.543013 +135.0481 4.612442 +136.0559 5.293479 +137.0269 0.815152 +137.0513 0.568402 +137.0635 0.529694 +140.0493 0.585419 +142.0656 0.618861 +143.0607 1.567564 +143.0733 0.799949 +144.0446 0.859842 +144.0561 1.063081 +144.081 0.424799 +146.0395 0.733927 +147.0476 0.339501 +148.0558 11.89925 +149.0511 1.266936 +149.0635 1.48327 +150.0349 0.51589 +150.0591 0.977823 +150.0715 1.001143 +151.0428 1.402881 +151.0673 0.799758 +152.0499 0.771096 +152.0746 8.697498 +155.0605 3.494206 +156.0684 4.787552 +157.0763 2.340512 +158.0606 0.746004 +159.0539 0.68294 +159.0926 0.348128 +160.043 0.463674 +160.0562 0.908751 +161.0272 1.156628 +161.0512 2.612916 +161.0639 3.062465 +162.0353 5.004806 +162.0587 1.704546 +162.072 1.372231 +163.0429 3.720481 +163.0667 5.068407 +163.0796 0.295753 +164.0508 3.777027 +164.0742 0.350619 +165.045 0.865132 +165.0592 0.671554 +165.0824 5.129504 +167.0602 0.93437 +169.0175 0.324552 +169.0764 1.719486 +170.0715 1.069303 +170.0836 0.593333 +171.055 0.752136 +171.092 3.021041 +172.0755 0.717664 +173.0508 1.064404 +174.0352 0.629156 +174.0591 3.290235 +175.0304 0.57717 +175.0669 8.467047 +176.0504 2.25104 +176.0746 19.551307 +177.0585 2.654185 +177.0822 1.997567 +178.029 0.3569 +178.0539 2.139232 +178.0661 1.969732 +179.0617 4.400746 +179.0982 2.964185 +180.0459 0.24872 +181.0766 0.279473 +182.0713 0.789392 +182.0854 0.270514 +183.0552 0.409699 +183.0923 0.739998 +184.0634 1.757236 +184.0875 0.254084 +185.0712 6.781618 +186.059 0.704351 +187.0668 5.51828 +188.0389 3.38811 +188.0747 0.630149 +189.046 2.743527 +189.0825 41.343047 +190.0656 3.337878 +190.0906 0.602249 +191.0618 7.299665 +191.098 0.776824 +192.0697 1.178838 +193.0772 0.9275 +195.0329 1.655683 +196.0871 1.231175 +198.0689 1.713127 +198.1031 1.483164 +199.0496 0.22062 +201.0829 0.627963 +202.0304 0.363983 +202.0542 0.734726 +203.0617 34.190003 +203.0987 4.232935 +204.0695 4.131217 +204.106 5.558584 +205.0775 17.795102 +206.0856 0.486098 +207.0931 1.349724 +210.0657 0.465197 +210.1031 1.508441 +211.0863 0.270741 +211.1106 2.766803 +212.0826 0.437062 +213.1019 0.365455 +215.0255 0.903314 +215.0975 0.437977 +216.0337 0.975181 +217.0412 2.512561 +217.0773 3.890732 +218.049 0.850316 +218.0852 2.568836 +219.0563 0.628432 +219.093 2.50517 +223.0628 1.185103 +224.0461 0.993752 +224.0822 0.785897 +224.118 0.233642 +225.0534 0.621096 +225.0909 0.600208 +225.1254 0.260049 +226.0614 1.37128 +226.0981 2.236729 +230.1099 0.833761 +231.0567 100 +233.1088 1.941848 +235.0525 0.30953 +245.0722 2.90358 +249.0672 1.807468 +252.0762 0.845095 +253.0846 0.482014 +254.0926 4.121351 +259.0884 0.692223 +263.082 0.277794 +272.102 0.811915 +274.0987 1.201602 +282.123 1.24349 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +219.0932 0.355045 +227.1062 0.10822 +228.113 0.173762 +231.0544 0.136204 +233.1087 2.935418 +256.1447 3.722581 +276.1511 66.964266 +302.1298 100 +320.1402 7.10316 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +165.0699 0.443037 +167.085 1.122635 +177.0701 0.327769 +179.073 1.543838 +192.0806 27.332425 +193.0883 5.918647 +194.0963 100 +237.1021 1.191246 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0542 0.331219 +69.0699 2.540268 +70.04 2.097036 +72.984 0.211958 +84.0556 0.292863 +89.0386 1.49262 +98.9996 2.41503 +122.9996 12.321607 +124.0074 3.633702 +132.9606 1.561747 +139.0057 0.773839 +144.9603 0.259311 +152.0024 0.528828 +158.9763 100 +172.9555 14.824944 +172.9667 7.426354 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +51.0229 0.419803 +52.0307 0.38721 +53.0385 6.691095 +55.0178 0.912005 +65.0386 5.561066 +67.0542 3.354558 +68.9971 1.224382 +77.0386 15.487213 +79.0177 0.232343 +80.0256 1.62562 +81.0334 1.30396 +93.0334 0.729076 +95.0491 73.429948 +98.0362 0.56853 +105.0335 44.694006 +105.0446 13.574699 +108.0205 22.441765 +111.044 0.532424 +121.0396 1.417063 +123.0441 7.526946 +136.0153 1.472289 +139.0542 0.574187 +140.062 1.438774 +141.0546 0.651245 +151.0389 100 +152.0623 0.58247 +168.057 1.729791 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0293 36.831799 +154.0065 100 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +119.0486 2.030063 +192.1385 100 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +158.9763 100 +172.9558 0.301167 +172.9918 2.532084 +186.9712 10.45355 +204.9818 54.934063 +215.0387 1.043722 +256.0034 0.349454 +259.0284 1.575619 +273.0442 31.560244 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +180.0817 0.100309 +196.1136 100 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +72.0445 0.490083 +72.0808 0.311004 +91.0543 1.187083 +100.0758 2.913716 +119.0494 100 +192.1387 11.792356 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +90.0335 0.873323 +92.0494 0.766616 +104.0495 0.80091 +108.0444 1.141868 +119.0366 1.233318 +132.0443 1.960825 +146.0237 0.834889 +148.0392 1.669147 +149.0474 1.25141 +160.0394 0.960318 +161.047 3.002602 +162.0547 1.367343 +164.0339 1.004693 +166.0491 1.268107 +176.034 1.502899 +177.042 6.533113 +178.0493 1.160905 +193.0369 2.013076 +194.0446 1.956594 +195.0526 2.62609 +204.0292 2.075138 +205.0612 1.569551 +217.0615 1.69111 +221.0931 1.152264 +222.039 1.579632 +245.9412 2.660833 +247.0715 1.479946 +257.9409 5.317526 +273.9356 7.560938 +275.9499 1.797367 +277.0821 4.111526 +287.9513 100 +291.9459 3.312146 +293.9144 2.819566 +301.9309 4.502485 +303.9463 1.722388 +305.9623 3.620791 +313.9295 1.103119 +325.9407 1.089932 +331.9412 20.466765 +349.9512 2.166858 +386.9842 1.120176 +404.9939 16.283546 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +70.0653 4.267394 +88.0755 6.005919 +291.097 7.95302 +299.9154 27.728761 +315.9479 3.182851 +317.9263 23.759025 +330.9577 7.426894 +357.9212 15.058472 +372.9682 100 +386.9835 52.744292 +399.9552 6.954388 +400.9961 5.049665 +404.9948 15.999014 +413.9712 54.627106 +419.0117 15.387265 +425.8123 10.518646 +430.9729 4.794818 +444.9891 44.710119 +485.8302 13.66402 +527.8677 49.142701 +558.8861 68.811631 +572.9009 42.959629 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +114.0334 17.008661 +132.0449 16.30363 +142.0289 25.38526 +145.0395 38.970241 +175.0262 16.255841 +193.036 16.916623 +228.9382 19.133785 +257.9413 85.266909 +273.9357 100 +293.9296 42.271794 +301.931 45.45358 +325.9477 16.311299 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +413.9693 1.98492 +430.9735 2.637846 +485.8309 0.295182 +524.0525 2.302168 +541.8857 0.915215 +558.8852 100 +631.9384 13.866118 +649.9474 0.786055 +668.7915 0.80977 +686.7977 19.097701 +704.8082 24.924322 +759.8507 82.903383 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +192.0527 4.843847 +219.0402 1.157919 +233.0554 70.994232 +234.0633 1.177422 +293.8994 1.929939 +318.9565 2.273537 +325.9539 0.803487 +342.9573 1.023351 +360.9677 100 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +74.06 8.317776 +277.0815 4.864525 +295.0925 2.142953 +313.9297 3.35447 +325.9644 2.256995 +330.9198 1.466193 +331.9408 4.424073 +386.948 14.061833 +386.9834 100 +404.9944 10.201667 +413.9705 12.60551 +422.8114 2.533511 +485.8328 3.674482 +496.8492 9.115706 +514.8578 7.127368 +531.9001 5.863765 +540.8755 4.160533 +541.8825 27.819097 +558.8846 15.352834 +558.8851 35.170437 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 100 +106.065 23.597197 +117.0697 16.186484 +119.0854 30.33514 +131.0849 1.558023 +134.0963 8.161962 +145.0648 3.110637 +162.0912 96.804502 +174.0912 1.772396 +176.1078 1.409994 +219.1122 1.580119 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +56.0495 22.245426 +58.0651 0.619891 +77.0386 4.778686 +83.0605 100 +85.0761 3.637862 +94.0652 9.02799 +104.0496 69.555695 +105.0452 0.704857 +118.065 1.273436 +119.0601 0.896511 +130.0654 0.758592 +131.0606 1.03304 +132.0445 0.799008 +145.0765 2.142478 +145.0884 1.013216 +146.0601 3.454346 +147.0548 0.479736 +159.0546 2.105193 +159.0917 17.465615 +172.0634 3.585978 +173.0711 3.569378 +185.0711 1.978123 +186.0784 1.447702 +187.0865 6.748416 +189.0897 1.847227 +204.1131 10.152881 +213.0899 2.342517 +226.097 1.1882 +228.1129 10.444054 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +233.0555 0.332375 +325.9538 0.434371 +360.9678 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +116.0466 1.889463 +142.0622 35.482276 +170.0645 24.989616 +313.1337 100 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +404.9927 0.69352 +531.8976 5.37288 +540.8752 0.847561 +558.8853 54.109762 +613.9238 0.189628 +631.9385 8.751621 +632.9221 2.064752 +649.9477 2.704613 +668.7865 1.499031 +686.7981 100 +704.808 6.986353 +741.8395 0.880883 +759.8509 51.251152 +760.8375 1.621727 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +89.0261 3.250654 +117.0207 3.03392 +141.9922 11.261001 +172.0027 7.486153 +172.0266 4.300663 +173.0106 8.440935 +188.0339 4.175195 +203.0204 3.416085 +203.9307 4.063587 +227.9295 5.061753 +243.9252 8.029968 +247.92 3.554334 +255.9253 16.930834 +271.9203 16.933354 +283.9209 6.22931 +287.9516 7.460951 +298.9322 9.236768 +299.9151 73.755893 +312.9457 4.911623 +313.9306 22.297167 +317.9257 100 +325.9434 3.49367 +381.8205 6.067839 +423.7952 6.565212 +441.8041 5.092355 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +88.0181 21.342933 +89.0259 43.843974 +100.0179 12.929187 +101.0259 39.750163 +116.0129 25.485424 +117.0207 69.79264 +128.0133 27.300707 +141.9923 46.47111 +145.0156 18.569757 +152.9196 16.942126 +172.0028 23.284627 +172.0268 14.499501 +173.0104 29.491297 +177.9147 29.044542 +203.9308 20.962132 +227.9304 35.169555 +243.925 43.537762 +247.9193 21.412812 +255.9252 45.484952 +271.9204 74.433705 +282.9118 19.33136 +293.8988 40.092492 +299.915 85.78237 +317.9257 100 +572.899 15.74162 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +53.0386 1.268816 +56.0495 26.086197 +58.0651 0.995358 +77.0386 13.794856 +83.0605 100 +92.0495 0.742572 +94.0652 9.071428 +95.0491 1.56322 +104.0495 35.884423 +105.0448 3.740385 +118.0651 1.233083 +119.0603 0.684764 +128.0493 1.197459 +130.0652 0.819961 +131.061 0.850142 +132.0805 1.272582 +144.0677 1.445986 +144.0805 1.362708 +145.0758 0.631865 +146.0597 1.489154 +159.0921 3.853603 +171.0548 1.354553 +172.0629 0.634603 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +81.0335 1.814165 +83.0603 0.621063 +88.0215 3.89255 +95.0491 1.734543 +97.076 1.542134 +98.0838 16.710471 +101.0293 0.509216 +102.0372 6.355621 +110.0598 0.428432 +110.0963 1.574447 +113.0708 0.728749 +114.0787 1.245534 +117.0482 1.184526 +118.032 1.019804 +124.0757 22.095013 +125.0055 12.294784 +130.0559 25.433716 +135.0916 0.640573 +138.0913 3.329197 +144.0767 15.821648 +145.0434 0.787843 +147.0223 0.565289 +153.0368 2.564261 +154.0559 0.390076 +164.0943 1.115406 +165.1021 4.698132 +167.0638 1.701997 +170.0634 5.48073 +176.0488 100 +177.1023 0.486995 +178.1102 0.849383 +181.0794 2.31839 +188.0488 0.288366 +191.1178 6.616177 +193.0556 3.406396 +195.0714 0.801455 +196.0426 0.609377 +215.1212 0.696425 +224.0977 18.859934 +270.0906 9.579689 +315.1484 15.870085 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +53.0386 0.901204 +56.0495 26.178117 +58.0651 0.531686 +68.0495 0.277033 +77.0386 14.463872 +83.0604 100 +85.0762 0.238035 +92.0495 0.600223 +94.0651 8.418424 +95.0492 1.580562 +104.0495 36.033123 +105.0447 4.513486 +106.0652 0.316556 +118.0651 1.136318 +119.0604 0.844755 +128.0495 1.412279 +130.0651 1.214723 +131.0603 1.012977 +132.0444 0.546612 +132.0808 1.313419 +144.0681 1.091471 +144.0808 1.207352 +145.076 0.880709 +145.089 0.481386 +146.06 1.56079 +158.0599 0.243529 +159.0554 0.379912 +159.0916 3.050368 +171.0555 0.959544 +172.063 0.680901 +185.0712 0.660671 +187.0868 0.330547 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 30.688252 +106.0651 14.897463 +117.0697 4.444288 +119.0855 34.077703 +134.0963 2.783797 +145.0647 2.490385 +146.0964 0.897621 +162.0913 100 +174.0913 6.118695 +219.1127 21.633871 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +51.0229 0.628958 +52.0308 0.580341 +53.0386 6.611393 +55.0178 0.863683 +65.0386 5.573573 +67.0542 3.627406 +68.9972 1.442348 +77.0386 14.571522 +79.0179 0.222631 +80.0257 2.096459 +81.0336 1.396965 +93.0335 0.555612 +95.0492 67.629223 +98.0362 0.695814 +105.0335 42.450312 +105.0448 13.275986 +108.0206 20.180702 +110.0363 0.391934 +111.0439 0.549179 +121.0397 1.427291 +123.0442 6.946042 +136.0156 1.315605 +139.0545 0.437791 +140.062 1.399331 +141.0544 0.646015 +151.039 100 +152.0624 0.538253 +168.0573 1.790763 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +56.037 1.558141 +82.0526 4.213307 +98.0475 3.195948 +111.0427 3.605447 +128.0456 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +98.0835 0.338685 +124.0754 2.007928 +130.0556 0.703109 +144.0766 0.703148 +170.0636 0.310396 +176.0484 3.78725 +215.1207 0.199415 +224.0972 0.608083 +270.0904 3.103171 +315.1486 100 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +56.0495 13.491367 +77.0387 3.446128 +83.0605 64.512495 +85.0761 3.198877 +94.0652 6.469118 +96.0806 0.758509 +104.0496 60.076638 +105.0446 0.929734 +111.0553 1.219344 +132.0448 0.441914 +144.0809 0.463982 +145.0761 2.621336 +145.0892 0.632228 +146.06 2.404996 +147.0552 0.597154 +158.0598 0.84211 +159.0554 1.300067 +159.0917 15.968045 +171.0552 0.627016 +171.0915 0.760641 +172.0631 1.511355 +173.071 4.971505 +185.071 1.346877 +186.0786 0.811964 +186.1031 0.702586 +187.0866 14.004588 +189.0895 1.486276 +200.0816 0.669832 +200.1184 1.17496 +204.1133 61.167299 +213.0898 4.404931 +226.0978 1.813154 +228.1134 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +111.9988 100 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +74.0601 0.668553 +175.0271 0.898939 +220.0477 0.996708 +221.0925 1.011673 +222.0394 1.009842 +249.0863 2.680832 +273.9355 1.955428 +277.0805 3.209522 +287.9513 22.564185 +290.9633 1.249175 +291.9458 3.004801 +293.8899 1.990538 +301.931 3.505654 +302.964 1.107244 +305.9626 3.439201 +331.941 32.815493 +346.9899 4.361896 +349.9517 6.741102 +374.9839 5.311538 +386.9825 2.8309 +404.9939 100 +423.0039 4.684661 +446.8458 1.614323 +558.888 1.291741 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +661.4291 1.045288 +679.4366 100 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +56.0369 0.699144 +82.0524 1.974666 +98.0476 0.92057 +111.0426 0.856815 +128.0455 100 +172.0717 29.710503 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +287.9527 0.535818 +293.9215 1.743131 +310.0798 0.603197 +325.9403 0.880575 +331.9407 2.114534 +349.9534 0.566317 +374.9844 1.493114 +386.9837 1.402407 +404.994 100 +423.0055 2.110093 +446.8435 0.640154 +531.8986 9.333811 +558.8852 7.708593 +563.8886 3.432947 +686.803 1.075567 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0386 3.061818 +82.0651 0.925531 +92.0495 3.131955 +93.0335 2.974418 +110.0601 100 +111.0441 1.048477 +134.0599 2.731412 +152.0706 38.612167 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +325.9487 0.105192 +399.1632 0.160841 +466.043 0.195205 +526.0667 1.213659 +602.9109 2.678133 +652.9724 2.669475 +730.8223 1.061658 +743.8567 0.512065 +747.8488 0.790428 +785.8667 0.184148 +803.877 100 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +175.0258 7.596206 +193.0376 6.170114 +257.9421 4.66754 +275.9507 8.512181 +285.9363 6.826701 +301.9306 57.198646 +321.1088 13.900523 +357.9563 25.211497 +362.9827 6.747513 +374.9834 100 +411.8345 6.16362 +413.8148 7.463265 +449.022 7.921072 +451.8281 16.591989 +500.8799 36.959894 +528.8759 9.424007 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0386 40.97691 +67.0543 0.97753 +81.0572 0.608731 +82.0652 7.294425 +92.0495 17.279887 +93.0335 17.804778 +93.0573 1.65923 +109.0522 2.832916 +110.0601 100 +111.0441 5.893586 +121.0396 4.333556 +134.0601 1.271729 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +60.0092 5.469698 +111.9985 5.372393 +116.0465 20.236719 +142.0624 54.156078 +170.0646 100 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +56.0369 1.577673 +81.0446 0.177124 +82.0526 4.353843 +98.0474 3.067829 +111.0427 3.496173 +128.0455 100 +172.0716 4.992395 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +56.0369 0.100106 +82.0524 0.627502 +111.0426 0.254862 +128.0455 56.575851 +172.0717 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +110.06 1.395761 +152.0708 100 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +56.0369 0.63408 +82.0525 1.711796 +98.0475 0.737128 +111.0427 0.746591 +128.0455 100 +172.0718 29.879521 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +60.009 1.919364 +116.0467 4.094313 +142.0623 39.746981 +170.0646 27.732084 +313.1338 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0386 12.295244 +67.0543 0.318134 +82.0651 2.769983 +92.0494 7.999413 +93.0335 8.171725 +93.057 0.424491 +109.0522 0.799875 +110.0601 100 +111.044 2.821697 +121.0396 1.337875 +134.0599 1.82525 +152.0705 7.870538 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0389 0.297266 +92.0495 0.199787 +93.0335 0.164052 +110.06 73.877784 +111.044 0.824147 +134.06 2.772478 +152.0706 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +107.0375 28.903692 +150.0561 100 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +74.06 13.693806 +325.9395 5.858417 +531.899 18.39309 +558.8857 79.842851 +563.8897 4.645412 +686.798 100 +759.8534 10.284038 +777.8616 87.442975 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +404.9943 0.721163 +531.8979 4.829687 +540.8749 0.486363 +558.8853 54.590892 +631.9383 9.697028 +632.9223 1.751313 +649.9491 3.025938 +668.787 1.306106 +686.7979 100 +704.8081 6.775114 +741.8396 0.895467 +759.8507 51.913966 +760.8336 1.753631 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +60.0092 4.920462 +116.0466 22.895055 +142.0622 54.199611 +170.0645 100 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +70.0652 4.362297 +291.0968 8.854296 +299.9149 27.357738 +312.948 4.980426 +317.9257 32.929084 +326.901 11.771123 +330.9561 5.892562 +357.9196 18.155282 +372.9676 100 +386.9833 66.612074 +399.9559 7.153914 +400.9978 8.923505 +404.994 15.456913 +413.8113 9.974588 +413.9703 52.951432 +419.0096 12.315816 +425.8119 10.751211 +444.9887 53.233552 +456.8539 16.228253 +485.8329 15.498386 +527.8672 57.393505 +558.885 61.980072 +572.9006 48.075612 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +325.9517 0.578962 +386.9838 0.917301 +392.1437 0.468198 +399.9557 0.986129 +413.9696 1.495819 +430.9725 1.825142 +444.9885 4.340474 +456.8521 0.544492 +460.0356 0.930238 +478.0458 2.089158 +527.8647 0.783587 +540.8711 0.650294 +558.8848 27.111183 +572.9005 38.343994 +632.9238 0.509934 +645.9541 2.592513 +663.9639 1.780615 +686.7974 11.76472 +700.8125 15.032049 +704.8111 0.478698 +718.8232 4.679987 +755.8551 0.924988 +773.8657 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0384 0.106236 +92.0497 0.125248 +93.0338 0.115273 +110.0601 9.586451 +134.0601 0.157393 +152.0706 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +107.0376 85.339417 +150.0562 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +110.0601 9.128972 +134.0603 0.215868 +152.0707 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +111.999 0.359446 +116.0462 1.766322 +142.0622 100 +170.0644 45.865646 +213.1062 0.515796 +253.1307 1.145428 +279.1457 0.300307 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +60.0092 22.905676 +111.9986 100 +116.0465 22.937614 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +148.0391 6.588571 +148.0637 0.591864 +180.0522 1.327187 +189.0661 3.240385 +191.0581 0.558802 +192.0529 14.55995 +215.0446 0.80359 +219.0394 2.507376 +233.0555 100 +300.9455 0.600482 +318.957 5.071033 +360.9682 8.412859 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +82.0524 0.215825 +128.0454 7.734413 +172.072 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +60.009 22.678153 +111.9987 77.230601 +116.0464 59.179146 +142.0622 70.732471 +170.0647 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +150.056 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0386 0.317292 +82.0651 0.180786 +92.0496 0.742314 +93.0335 0.861668 +110.0601 60.739468 +111.044 0.329547 +134.0602 1.941219 +152.0707 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0385 0.41887 +82.0653 0.197775 +92.0494 0.785595 +93.0335 0.814023 +110.0601 62.199449 +111.044 0.329006 +134.06 1.947253 +152.0706 100 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +56.0369 3.919248 +81.0447 0.526301 +82.0526 14.690494 +83.0607 0.449738 +98.0474 10.294437 +111.0427 12.277215 +128.0454 100 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03285200000391342 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0717 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +56.0369 3.769754 +69.0447 0.393434 +81.0447 0.608084 +82.0526 13.119931 +83.0604 0.662454 +98.0475 10.03072 +111.0427 12.691672 +128.0455 100 +172.0721 1.136947 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0386 12.625023 +82.0651 3.247156 +92.0494 7.406278 +93.0335 7.874731 +93.0572 0.534352 +109.0524 0.857161 +110.0601 100 +111.0439 2.575297 +121.0395 1.20557 +134.0601 1.839531 +152.0705 7.704527 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +192.0806 21.771695 +193.0882 1.729211 +194.0963 100 +220.0757 0.627865 +237.1019 17.352125 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0386 41.264225 +67.0542 0.904396 +81.0573 0.371448 +82.0651 7.622146 +92.0495 17.848006 +93.0335 17.172602 +93.0572 1.751186 +109.0522 3.462761 +110.06 100 +111.044 6.511441 +121.0396 4.525191 +134.0599 1.244721 +152.0707 2.011763 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +56.0493 1.304059 +77.0386 0.493156 +83.0604 6.522201 +85.0762 0.342104 +94.0652 0.667683 +104.0495 8.481179 +111.0555 0.333422 +159.0918 1.484204 +173.0711 0.856186 +187.0867 2.689104 +189.0888 0.270043 +204.1133 44.141336 +213.0903 0.495079 +228.1134 100 +246.1241 37.895251 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +83.0601 0.444915 +104.049 0.261643 +204.1131 5.231289 +228.1131 22.03439 +246.124 100 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +53.0384 0.612732 +56.0495 27.165209 +68.0494 0.642404 +77.0386 7.181875 +83.0604 100 +85.0759 2.0777 +94.0651 9.850056 +104.0495 57.275433 +105.0446 3.109178 +118.0653 1.40985 +119.0609 0.837763 +130.0654 1.356969 +131.0604 1.66334 +132.0442 1.264024 +144.068 0.796082 +144.0812 0.938153 +145.0758 1.670715 +145.0884 0.941143 +146.06 3.605451 +159.0542 1.173255 +159.0918 9.873881 +171.0553 0.988979 +172.0634 1.716071 +185.0703 1.047773 +187.0855 0.984598 +189.089 0.973534 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +56.0494 1.220218 +77.0386 0.577453 +83.0604 6.219058 +85.0761 0.257309 +94.0652 0.450688 +104.0495 8.023768 +111.0555 0.176337 +145.0757 0.284796 +159.0917 1.612276 +171.0558 0.184674 +173.0709 0.758887 +187.0866 2.599947 +189.0893 0.187188 +200.0811 0.176649 +204.1134 44.520894 +213.0899 0.469416 +226.098 0.234132 +228.1134 100 +246.1239 36.947588 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 100 +106.0651 12.279344 +115.0541 3.244945 +117.0699 26.78991 +119.086 2.830997 +131.0856 1.015708 +133.0526 2.138501 +134.0964 9.183116 +146.0599 0.944769 +162.0907 3.525202 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +56.0495 14.035383 +77.0386 3.730673 +83.0605 67.353339 +85.0762 3.259351 +94.0652 6.375388 +96.0807 0.885215 +104.0496 61.91775 +105.0447 0.591965 +111.0557 1.413134 +145.0762 2.320837 +146.06 1.957788 +147.0557 0.942751 +159.0539 0.963452 +159.0918 15.714711 +171.0561 0.872702 +171.0919 0.629141 +172.0637 1.863818 +173.071 6.209742 +185.0712 1.461114 +186.0788 1.317868 +186.1039 0.869014 +187.0867 12.839293 +189.0892 2.151729 +200.0824 0.627427 +200.1185 1.029548 +204.1133 59.613546 +213.0899 3.643182 +226.0974 1.705118 +228.1133 100 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +77.0261 11.267303 +78.0339 12.198006 +79.0176 8.154264 +79.0418 14.068377 +91.0417 15.241902 +106.0289 11.339513 +107.0365 31.917851 +118.0524 27.07178 +119.0603 10.19053 +120.0443 33.966859 +120.0687 8.380097 +145.0394 17.005612 +146.0474 45.227319 +147.0552 9.669723 +148.0392 100 +148.0629 22.884328 +159.0548 24.633406 +165.042 17.138468 +180.0523 40.357414 +187.0505 9.8401 +189.0664 7.546618 +192.053 31.860744 +203.9302 10.388516 +205.0605 31.425126 +219.0402 12.622296 +233.0547 26.304376 +293.9022 20.496925 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +110.06 1.294268 +152.0707 100 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +56.0495 23.019492 +58.0651 0.850548 +68.0497 0.467565 +77.0386 7.871684 +83.0604 100 +85.076 1.329072 +92.0494 0.656676 +94.0651 9.331219 +95.0491 0.613889 +104.0495 53.056744 +105.0447 1.869524 +118.0653 0.777163 +119.0604 1.085671 +128.0494 0.594279 +130.0651 0.700779 +131.0602 1.712529 +132.0443 0.894911 +144.0683 0.816574 +144.0806 1.122236 +145.076 1.232446 +145.089 0.6246 +146.0599 2.659261 +159.0553 1.008813 +159.0916 10.280978 +171.0556 1.01905 +172.0631 2.229821 +173.0709 0.712275 +185.0707 1.235287 +186.0784 0.970035 +187.0864 0.704229 +189.0901 0.716437 +213.0902 0.563924 +226.0974 0.567465 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +56.0495 21.974427 +58.0651 0.441292 +68.0494 0.505693 +77.0386 5.058478 +83.0604 100 +85.076 3.640947 +94.0651 9.16843 +96.0808 0.586631 +104.0495 71.607262 +105.0447 1.060762 +106.0651 0.45748 +111.0553 1.128321 +118.0649 1.160815 +119.0604 0.879448 +130.0654 0.667105 +131.0602 1.034548 +132.0444 0.872478 +144.0688 0.437627 +144.0809 0.880262 +145.076 3.117325 +145.0887 1.198521 +146.06 4.140839 +158.0605 0.964731 +159.0553 1.813576 +159.0917 17.421361 +171.0557 0.949944 +171.0915 0.731586 +172.0632 3.605882 +173.071 3.693057 +185.0709 1.743284 +186.0784 0.985155 +187.0865 6.134781 +189.0896 1.69725 +200.1176 0.528004 +204.1131 10.773292 +213.0895 1.948619 +226.0974 0.621701 +228.1131 11.295916 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +293.9003 1.200155 +360.9677 100 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 3.23592 +106.0652 2.850048 +117.0694 0.598019 +119.0855 9.557723 +162.0913 33.834667 +174.0913 11.455589 +190.0862 1.320523 +219.1128 100 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +293.9159 34.62013 +526.0694 14.035859 +602.913 39.939569 +803.8747 100 +821.8852 45.205256 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 100 +106.0652 8.396202 +115.0542 8.846176 +117.0698 22.450156 +133.0522 4.763709 +134.0963 5.582005 +146.0596 1.42915 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +192.053 4.265108 +233.0556 72.131888 +234.0636 1.271956 +318.9579 2.143572 +342.9579 1.224766 +360.9678 100 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +233.0556 2.310719 +360.9678 100 +487.8723 8.114677 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +53.0386 2.067022 +55.0178 0.233508 +65.0386 1.119691 +67.0543 0.818428 +68.9971 0.412021 +77.0386 4.600426 +79.0177 0.153053 +80.0257 0.522088 +81.0335 0.613793 +93.0334 0.164253 +95.0492 23.512091 +105.0335 41.912468 +105.0449 4.427772 +108.0206 4.297066 +110.0366 0.182568 +111.0441 0.183584 +121.0396 0.583093 +123.0442 3.598709 +136.0155 0.587808 +140.0621 0.362279 +141.0544 0.263006 +151.039 100 +168.0568 0.928529 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +120.0448 2.797764 +146.0481 2.518251 +148.0392 45.044543 +148.0632 6.779176 +149.0344 1.675791 +164.0579 1.306683 +174.0419 3.646146 +180.0526 9.691159 +187.0502 4.915469 +189.0659 9.701178 +191.0576 1.5646 +192.0528 38.197504 +205.0599 2.029847 +215.0445 3.4479 +219.0396 8.221675 +220.0478 2.380564 +233.0556 100 +318.9573 5.803305 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +81.0335 1.486418 +83.0606 0.489292 +88.0215 3.615719 +95.049 2.039575 +97.0759 1.930424 +98.0838 15.447292 +102.0371 6.722912 +110.0965 1.733121 +113.0708 0.389747 +114.0787 1.851567 +118.0321 0.699497 +124.0756 21.39255 +125.0055 11.99283 +130.0559 27.149901 +138.0911 3.223689 +144.0767 15.240915 +145.0433 0.917561 +147.0221 0.717534 +153.0369 2.704839 +164.0941 1.452497 +165.102 4.735837 +167.0639 1.704906 +170.0634 5.805738 +176.0488 100 +177.1024 0.885196 +178.1103 0.971635 +181.0794 2.7391 +191.1178 7.467133 +193.0555 2.727679 +195.0714 0.989958 +215.1215 0.833155 +224.0977 19.407472 +270.0904 10.420009 +315.1491 18.656192 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +78.0339 4.852283 +79.0414 7.403847 +106.0286 5.499728 +107.0368 9.754782 +118.0525 14.886339 +120.044 14.398978 +120.0686 5.226046 +146.0472 21.006132 +148.0392 100 +148.063 20.36661 +159.0552 17.439301 +164.0582 3.604813 +165.0418 11.193561 +174.0419 7.569757 +180.0528 19.402957 +187.0497 13.458977 +189.066 11.902057 +192.0527 54.203964 +203.9306 4.955977 +205.0607 15.172254 +215.0444 6.378911 +219.0396 14.553703 +233.0553 74.456161 +325.9416 3.212058 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +91.0541 0.365309 +116.0492 0.791449 +152.0618 1.140065 +165.0696 5.047235 +166.0649 0.312558 +166.077 0.589587 +167.0729 1.442172 +167.0854 2.592601 +177.0697 2.001488 +178.0648 0.571041 +178.0779 0.70056 +179.0728 13.219381 +190.0651 0.700207 +191.0727 2.700397 +192.0806 32.93548 +193.0884 26.806604 +194.0963 100 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +78.0336 4.842558 +79.0179 3.180957 +79.0415 4.351029 +106.0287 5.353544 +107.0366 10.429776 +118.0525 9.726297 +120.0442 15.805043 +120.0682 6.335845 +146.0473 30.763229 +147.0311 5.132337 +147.0554 5.244357 +148.0392 100 +148.0629 20.596597 +159.0552 16.189274 +165.0419 9.135782 +174.0424 11.383364 +180.0528 26.33985 +187.0497 11.58058 +189.0656 11.732648 +192.0527 60.488997 +203.9298 3.493027 +205.0606 15.166358 +215.0447 7.898649 +219.04 12.317306 +220.0482 5.747598 +233.0554 84.255973 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +105.0333 0.226563 +151.039 0.918115 +229.0858 100 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +148.0391 5.712716 +148.0631 0.892565 +180.0526 1.007397 +187.0498 0.684281 +189.0658 2.673574 +192.0527 16.213475 +215.0452 1.010111 +219.0396 2.722195 +233.0554 100 +234.0633 0.532656 +318.957 5.017605 +342.9567 0.680005 +360.9677 7.918052 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +233.0554 1.910546 +325.9415 0.224954 +360.9677 100 +487.8718 8.722662 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +63.0229 7.235155 +66.0338 5.866751 +76.0182 14.094188 +76.0308 9.6831 +79.0416 11.485273 +90.0337 18.073082 +91.0415 20.014805 +92.0493 9.286187 +103.0416 13.512364 +104.0494 17.09025 +106.0285 9.633958 +108.0447 5.001733 +114.0338 9.819499 +118.0288 23.396125 +119.0365 30.603245 +120.0441 13.713026 +130.0289 6.564183 +131.0364 13.592692 +132.0442 32.223342 +136.0393 10.987872 +146.0236 36.253268 +148.0394 11.381005 +160.039 14.519137 +161.0472 35.126477 +162.0187 5.812569 +162.0548 27.134667 +164.0343 10.072137 +177.042 18.839187 +177.9145 8.518507 +188.9193 30.497716 +193.0367 20.866593 +217.9461 14.148055 +245.9407 9.982989 +257.9411 66.370452 +273.9357 10.92361 +287.9514 100 +293.9055 12.888959 +293.9218 18.535832 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +53.0386 0.223736 +77.0386 0.518947 +95.0493 0.200036 +105.0335 42.056957 +151.039 100 +229.0858 24.077043 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +55.0416 4.522343 +56.0494 4.788109 +57.0448 2.413387 +58.0651 1.713959 +61.0106 9.153198 +68.0494 3.317826 +78.0464 1.138605 +79.0543 2.832918 +80.0492 1.665069 +81.0334 81.476639 +82.0649 2.729027 +83.0603 5.789374 +88.0213 2.380297 +91.0539 3.443986 +94.0411 1.834217 +94.0651 7.47221 +95.0491 3.998323 +95.0727 1.36821 +96.0684 1.37128 +97.0108 4.193616 +97.0759 52.552128 +98.0838 8.819701 +101.0294 1.456093 +102.0371 100 +106.0654 1.541293 +107.0491 25.06788 +108.057 1.615076 +108.0808 1.933339 +109.0758 1.466706 +110.0597 1.779007 +110.0961 5.799629 +115.0324 2.467136 +117.0477 3.894432 +118.0649 5.241834 +120.0807 2.244507 +121.0758 12.395959 +122.0598 1.707878 +125.0055 38.333399 +129.0481 5.384032 +130.0558 9.00766 +132.0443 13.605604 +133.0521 10.117199 +134.0596 2.811663 +135.0915 13.813894 +147.092 1.27198 +148.0755 16.811012 +150.0373 2.732336 +151.0205 1.920341 +163.0863 5.700746 +167.0639 1.559865 +177.1019 3.788662 +178.0317 4.196567 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +55.0416 1.0242 +56.0495 0.989503 +60.9981 0.762201 +71.0603 1.358154 +81.0335 17.093472 +83.0603 3.779378 +84.0682 3.127002 +88.0215 4.255296 +95.0491 5.707872 +97.076 16.858622 +98.0838 42.704241 +101.0295 1.619898 +102.0372 84.273561 +107.0489 1.929466 +110.0599 1.467903 +110.0964 9.338274 +114.0785 1.86808 +115.0323 1.42059 +117.0481 2.169434 +118.032 2.970299 +121.076 1.450733 +124.0756 11.036831 +125.0056 80.66647 +129.048 3.8249 +130.0559 57.210242 +135.0262 1.10854 +135.0917 3.276899 +138.0913 4.985691 +144.0765 4.620366 +145.0429 2.694712 +148.0756 7.501566 +149.0709 1.209384 +153.0368 5.428549 +163.0864 2.606253 +164.0943 4.569445 +165.1021 17.50826 +167.0637 7.469478 +170.0634 8.96819 +176.0488 100 +177.1021 8.213409 +178.032 1.255852 +178.11 3.463106 +181.0793 12.570445 +191.1178 24.860722 +192.0477 4.103276 +193.0554 9.240552 +194.0639 0.810128 +223.0903 1.308385 +224.0977 12.015023 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +77.0259 6.571865 +78.0337 11.353133 +79.0415 11.158724 +91.0414 12.699017 +106.0286 16.153843 +107.0365 23.431659 +118.0525 37.042377 +119.0603 11.677555 +120.0443 22.377795 +145.0394 11.846449 +146.0475 36.394749 +147.031 8.904379 +147.0551 13.116593 +148.0392 100 +148.0632 21.396025 +159.0552 23.724489 +165.0418 22.441383 +180.0528 23.324733 +187.0504 12.540249 +189.0658 14.313024 +192.0529 43.37285 +203.9307 15.479889 +205.0605 30.295544 +233.0552 27.87433 +293.9027 25.836266 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +72.0442 1.136969 +79.0416 2.579778 +80.0492 0.973411 +90.0339 3.176999 +91.0417 4.124846 +92.0493 2.468377 +103.0417 1.294228 +104.0494 3.752481 +106.0291 2.606463 +108.0442 2.088034 +118.0286 3.68815 +119.0363 7.649953 +120.0444 3.060886 +131.0364 2.954476 +136.0392 2.444212 +146.0237 8.009629 +147.0315 2.33281 +148.0397 4.901719 +149.0476 3.114534 +160.0394 2.993243 +161.0469 9.989807 +162.0184 1.13291 +162.0549 5.603344 +164.0343 3.603806 +176.0334 2.504531 +177.0422 9.935692 +177.9156 1.280046 +178.0497 2.561538 +188.919 2.727241 +193.037 7.161521 +195.0526 3.401202 +204.0307 1.327676 +205.0605 1.930495 +217.9456 3.948834 +231.925 1.438051 +245.941 4.659136 +247.0722 1.502849 +257.9408 20.135847 +273.9355 7.594625 +287.9514 100 +291.9461 1.496271 +301.9309 1.510733 +331.9419 2.288539 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +60.0092 19.70044 +111.9991 75.181362 +116.0467 63.067838 +142.0622 56.453893 +170.0644 100 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +74.0601 1.245729 +293.9139 1.394476 +319.9407 0.516687 +331.9422 2.189671 +374.9839 1.6613 +386.983 1.882405 +404.9942 100 +423.0051 2.342004 +446.8454 1.056929 +531.8987 9.879687 +558.8858 8.233026 +686.7981 0.925626 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +63.023 5.002158 +66.0339 6.529249 +72.0443 4.716221 +76.0181 9.031734 +76.0307 4.884906 +79.0416 12.272462 +80.0497 4.922777 +90.0338 12.225991 +91.0417 24.186717 +92.0495 13.911679 +103.0417 12.976141 +104.0495 18.666268 +106.0287 10.632584 +108.0447 7.14164 +114.0337 4.466998 +118.0288 26.369363 +119.0365 38.543095 +120.044 12.980772 +130.0281 6.075455 +131.0363 10.626961 +132.0443 29.617533 +146.0236 39.179962 +147.031 5.989624 +148.039 6.90449 +160.0388 16.02007 +161.047 34.540641 +162.0183 6.087197 +162.0552 17.813914 +164.0339 6.300368 +177.0417 17.707908 +188.9194 23.823715 +193.0369 20.182444 +195.052 4.883583 +217.9453 13.754571 +245.9398 11.344035 +257.9409 52.016028 +287.9514 100 +613.922 3.690553 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +55.0416 1.958467 +56.0494 1.408366 +61.0105 1.018269 +71.0603 0.902951 +81.0335 22.358278 +83.0604 2.872625 +84.0682 3.643364 +88.0214 1.782492 +95.0491 4.81434 +97.076 24.134681 +98.0838 24.876419 +101.0168 0.634902 +101.0293 1.786615 +102.0372 100 +107.0491 5.676443 +108.0572 0.672101 +108.0807 0.890322 +110.0601 1.727831 +110.0964 9.826241 +115.0324 0.827225 +117.0481 2.679235 +118.0321 1.415047 +121.076 4.087506 +124.0757 6.076396 +125.0056 83.788181 +129.0482 4.002066 +130.0558 31.844037 +131.0636 1.198153 +132.0442 1.390429 +133.0519 2.371381 +134.084 0.829405 +135.0258 0.966498 +135.0916 9.66344 +138.0911 1.41391 +145.0427 1.163655 +147.068 1.464828 +147.0915 0.712807 +148.0756 14.641008 +149.071 4.290658 +151.0212 1.610877 +153.0366 1.673619 +159.0459 1.082954 +160.0755 0.64445 +163.0865 5.76141 +164.0942 3.231683 +165.1022 11.75066 +167.0638 3.336978 +170.0634 1.456464 +176.0487 11.404492 +177.1021 12.146656 +178.0322 3.541836 +178.1103 1.037627 +181.0793 6.605718 +191.1178 11.826077 +192.0476 3.517076 +193.0559 1.508235 +194.0628 1.354628 +209.074 0.957826 +223.09 1.770574 +224.0987 0.935341 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +110.0601 41.011597 +111.0439 0.563707 +134.0601 1.374329 +152.0707 100 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +103.0415 6.351851 +113.9972 3.828404 +130.0294 5.52606 +131.0369 5.660902 +141.9922 12.962329 +143.036 4.165969 +144.0079 9.974921 +159.0188 4.290368 +159.0321 15.225461 +176.0225 5.080682 +185.0341 7.736668 +186.0183 13.777216 +187.0497 6.447224 +201.0303 4.570034 +241.9462 8.164538 +243.9242 3.61324 +257.9406 20.275735 +259.0711 21.745634 +260.0783 6.270608 +269.9408 40.581264 +285.9361 100 +293.9487 11.287709 +295.9208 23.582279 +297.9348 5.120152 +312.9473 5.95608 +313.9307 44.920316 +331.9414 44.775798 +339.8067 4.146465 +368.9745 4.048942 +422.8123 14.139968 +441.8066 6.461506 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +60.0092 17.721762 +111.9988 100 +116.0466 55.031343 +170.064 14.634459 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +111.9987 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +111.999 100 +116.0471 43.545179 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +66.0098 97.262559 +122.0361 100 +139.0384 81.095972 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +149.0959 3.617074 +161.1324 100 +165.0913 1.443948 +165.1276 1.439306 +179.1065 1.614289 +189.0916 2.582633 +189.127 3.603529 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +293.9012 0.768304 +325.9629 0.568428 +413.9712 2.193235 +430.9738 2.03934 +524.05 1.737779 +541.8816 0.929798 +558.885 100 +631.9375 17.204669 +649.9484 1.239494 +668.7876 0.610084 +686.7975 19.9613 +704.8081 23.848484 +759.8504 90.593715 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +88.0755 2.700609 +188.0334 2.360829 +203.0214 2.381443 +259.0706 5.565705 +277.0821 2.605357 +283.9205 4.834112 +287.952 4.111334 +293.8844 5.535281 +293.9045 9.117042 +298.931 6.77768 +299.915 83.013718 +312.9468 9.298163 +313.9307 14.678766 +317.9255 100 +326.9021 12.377789 +330.9565 2.401631 +331.941 2.632226 +344.9132 4.476277 +357.9195 8.463073 +372.9678 9.779257 +386.9824 7.334265 +404.9941 3.406895 +413.8121 2.615024 +413.9701 3.144597 +423.7963 15.118774 +425.8117 7.030169 +441.8056 12.920442 +485.8305 3.774966 +527.8666 2.667199 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +92.0503 29.471688 +106.041 100 +122.0724 63.404606 +205.0163 21.269481 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +65.0386 42.003618 +81.0445 1.441882 +84.032 0.919357 +86.0238 0.963937 +92.0495 6.563741 +93.0336 7.212004 +93.0574 1.939105 +96.0557 0.902785 +106.0654 1.881908 +108.0445 46.095794 +109.0391 1.53077 +110.0349 3.222878 +116.0494 0.999242 +124.0214 1.243557 +125.0584 12.949776 +126.0662 13.508492 +127.0503 8.36265 +134.0601 100 +139.0382 0.988603 +140.0455 7.515812 +141.0531 3.75295 +148.0752 1.142394 +154.0612 90.692713 +155.069 25.19716 +156.0114 3.538325 +156.0769 53.02711 +157.0483 12.135105 +162.0665 4.027023 +164.0708 4.144531 +173.0584 15.126921 +198.022 2.504119 +215.0685 5.854416 +218.0231 2.708741 +230.0803 6.74031 +245.1037 2.946827 +272.091 1.138279 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +319.0866 100 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +106.0412 17.781777 +122.0724 5.913124 +134.0611 100 +171.0925 5.513246 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +74.0601 23.19377 +531.8965 5.089974 +558.8854 100 +686.7985 14.368872 +777.8579 10.891866 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +122.036 100 +134.0611 80.326153 +154.0619 37.606254 +196.0731 25.133986 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +93.0336 1.109511 +94.0652 5.66586 +96.0559 1.770912 +108.0444 7.583952 +118.0653 7.749075 +134.0601 11.004875 +136.0758 100 +150.0547 2.469264 +156.0115 2.938459 +158.0019 14.912235 +162.0663 2.319617 +198.022 88.351433 +227.0929 21.721778 +251.0598 3.615259 +275.0598 19.960811 +293.0709 6.504926 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +94.065 5.381344 +96.0557 2.239045 +108.0444 5.802075 +118.065 7.850217 +134.06 10.325471 +136.0756 100 +150.0549 3.512513 +156.0114 1.999219 +158.0018 13.299095 +162.0664 1.874468 +198.0218 88.614723 +227.0926 19.591244 +251.0594 3.732557 +275.0596 15.821463 +293.0695 3.570156 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +95.0604 0.789045 +107.0603 0.346557 +108.0444 3.202793 +118.0651 8.597984 +122.0712 2.320173 +124.0869 7.730196 +134.06 4.322987 +136.0756 4.01916 +150.0549 0.585944 +156.0115 0.934553 +162.0662 0.440292 +186.0333 100 +198.0219 26.506483 +204.0437 14.361378 +241.1449 0.739709 +255.1239 13.817652 +279.0909 0.843914 +303.0907 2.338917 +321.1019 0.508853 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +56.0495 2.29338 +57.0447 1.2338 +58.0287 1.356376 +65.0386 100 +67.0291 12.459233 +68.0131 4.334107 +68.0369 1.261999 +69.0448 3.344856 +72.0444 2.957569 +77.0386 1.432199 +78.0339 1.794569 +79.0542 5.617874 +80.0495 4.668009 +81.0447 10.307854 +82.0288 4.921668 +84.0318 3.019661 +85.0396 2.109851 +92.0495 22.638617 +93.0335 2.994409 +93.0573 2.990926 +94.065 1.244919 +95.024 2.437056 +95.0479 4.906263 +96.0556 2.682208 +97.0634 2.324996 +98.0476 1.651831 +98.0713 5.595503 +99.0553 5.132392 +106.0651 8.050911 +108.0444 48.115843 +109.0397 8.907136 +110.0349 27.393166 +110.0602 3.068826 +111.019 1.588735 +111.0553 6.312339 +113.0346 3.915673 +124.0506 4.33404 +125.0584 7.859947 +126.0662 17.72867 +127.0374 1.519476 +127.0502 2.264444 +134.06 11.959953 +140.0454 4.837138 +141.0532 6.3609 +145.0635 2.755754 +154.0612 75.937624 +156.0769 10.123253 +157.0482 6.759441 +164.071 0.857631 +172.0506 5.005395 +173.0584 11.369779 +173.083 0.94732 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +66.0097 49.200828 +122.0358 100 +139.038 83.095322 +196.0729 37.643125 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +107.0375 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +65.0386 100 +67.0288 2.554155 +79.0541 4.928131 +92.0495 27.753917 +93.0337 3.160674 +93.0572 3.391329 +94.065 3.479031 +96.0556 24.062619 +106.0652 7.456688 +108.0444 40.772024 +110.0599 4.483765 +134.0603 11.972181 +168.0562 3.876075 +185.0816 6.368578 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +291.0552 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +65.0386 7.057658 +92.0499 2.399071 +93.0335 5.920056 +94.0653 2.111217 +96.0557 26.221117 +108.0444 39.489106 +134.0601 100 +136.0757 16.500261 +150.0549 4.982657 +156.0114 9.233736 +158.0019 9.304607 +162.0663 12.423314 +185.0823 3.895711 +198.0221 35.28353 +227.0927 16.645671 +293.0695 7.438082 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +107.0374 20.067039 +150.0559 100 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +74.0601 14.299359 +186.019 4.751995 +229.0618 6.978442 +259.0348 8.846643 +259.0723 13.954256 +260.0797 19.084506 +269.9403 7.974612 +277.0825 16.53048 +285.9358 32.794283 +293.9457 11.209496 +295.0935 5.09958 +297.9359 5.620959 +312.9456 10.70316 +313.9311 89.366649 +331.9416 100 +332.9714 3.710259 +368.9726 10.098682 +386.9834 91.503572 +396.846 5.067012 +397.8129 9.594829 +404.9941 10.73456 +422.8122 43.015351 +438.8437 16.923632 +496.8485 4.471297 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +158.0729 3.188481 +170.0725 6.102421 +185.096 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +92.0255 60.683846 +92.0504 43.157394 +94.0412 43.776307 +184.0752 100 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +105.07 2.857401 +149.0954 3.550876 +161.1324 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +92.0253 17.828181 +134.0612 100 +227.0934 92.245191 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +161.1326 100 +207.1372 51.940869 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +154.0778 1.763586 +155.0849 1.115319 +158.0726 4.305766 +170.0725 2.990327 +185.096 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +92.0254 100 +94.0408 26.893727 +134.0616 32.210152 +184.0759 24.172134 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +105.0698 8.887469 +119.0854 8.997448 +161.1324 100 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +86.0026 12.109205 +88.0183 34.157166 +102.034 35.674826 +103.0416 100 +113.0135 52.390288 +113.9975 48.557344 +115.0419 29.474871 +115.9894 45.063727 +116.0132 24.375142 +129.045 16.761499 +131.0366 45.735139 +134.0239 36.426414 +141.9926 35.909147 +143.0372 14.616913 +148.039 24.957584 +154.8984 26.90354 +159.0317 21.48052 +160.0389 17.894829 +200.907 43.390888 +204.9145 20.958081 +212.9067 38.549792 +257.9414 44.737849 +269.9418 27.637024 +285.9349 28.656556 +293.9455 40.344189 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +108.0444 9.869566 +116.0495 0.622227 +118.0651 0.884009 +124.0217 0.39743 +127.0502 2.230516 +133.0524 0.589057 +134.06 12.701801 +140.0454 0.626195 +141.0532 0.860897 +142.0613 0.540166 +148.0756 2.473306 +150.055 2.228063 +154.0611 3.520104 +155.0689 5.518827 +156.0769 100 +159.055 0.632132 +164.0706 5.999075 +170.0561 2.041828 +198.022 67.079152 +212.0375 10.432754 +215.0694 0.487246 +218.023 35.191865 +245.1033 0.750695 +257.1032 31.736161 +272.0897 0.734276 +286.1053 0.757722 +287.1139 99.661548 +311.0806 2.705736 +312.0643 0.841056 +321.0652 84.496104 +335.0807 3.66911 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +65.0386 100 +66.0336 2.403677 +68.0494 4.053754 +77.0385 3.108708 +78.0338 2.39873 +79.0544 5.123698 +80.0495 7.35036 +81.0447 2.910916 +82.0649 3.856981 +83.0602 3.51436 +92.0494 25.099842 +93.0335 3.516077 +93.0573 5.302924 +94.0652 5.148025 +95.0603 23.538286 +96.0681 35.933221 +105.0449 2.542948 +106.065 7.648109 +107.0602 6.075641 +108.0443 45.473402 +110.0598 4.005012 +123.0791 15.829532 +124.0868 46.550329 +125.0709 7.85111 +134.06 17.23811 +196.0868 3.956474 +198.0903 2.76306 +211.0976 1.35099 +212.1053 4.409733 +213.1133 7.268502 +214.0974 1.395541 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +186.0334 0.141491 +321.102 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +150.056 100 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +92.0506 22.47591 +106.0411 67.795064 +122.0724 43.199017 +134.0612 100 +171.0926 13.724221 +205.0151 12.24242 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +65.0385 40.655536 +100.0092 10.909299 +101.0168 14.356456 +108.0445 37.595761 +134.06 100 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +65.0386 0.303371 +92.0494 0.146152 +93.0336 0.251102 +108.0444 3.191234 +134.06 5.136463 +136.0754 0.30964 +148.0759 0.314423 +150.0552 0.95206 +154.0612 1.338463 +155.0689 5.612709 +156.0768 12.956987 +162.0662 1.40967 +164.0708 0.679103 +170.056 0.455297 +198.022 9.111222 +212.0377 0.905532 +218.0231 3.527674 +245.1036 0.232737 +257.1037 0.884676 +287.1138 7.98128 +321.0653 2.303996 +353.0918 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +107.0377 100 +150.0561 78.433552 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +65.0385 100 +92.0494 40.079131 +100.0091 20.576937 +108.0443 87.320337 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +107.0375 32.561497 +150.056 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +138.9943 3.744756 +276.0784 23.865857 +316.1094 47.742289 +344.1042 5.798882 +362.115 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +180.0806 0.653804 +214.0418 40.259286 +215.0497 100 +250.0185 3.561315 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +92.0505 43.188633 +106.0411 100 +122.0725 76.635812 +134.061 38.422325 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +92.0506 17.191054 +106.0412 53.908948 +122.0723 38.566779 +134.0613 100 +171.0923 7.741597 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +108.0444 6.426109 +134.0602 4.457005 +198.022 100 +232.0548 5.984573 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018308000022670967 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.087 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +185.0963 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +65.0386 34.696068 +92.0494 6.007779 +93.0335 8.089754 +93.0572 2.026824 +94.0651 5.03416 +96.0557 22.682343 +106.0655 2.559578 +108.0444 37.484281 +134.06 100 +136.076 4.265876 +156.0114 3.772304 +158.0022 3.757992 +162.0663 4.053211 +185.0823 8.072999 +198.0219 3.573601 +227.0924 4.746272 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +65.0386 100 +67.0292 3.139781 +79.0541 2.388481 +92.0496 24.409647 +93.0335 8.66403 +93.057 3.024926 +94.0654 7.202334 +96.0557 32.264309 +106.0652 7.266124 +108.0445 58.624621 +134.0602 69.742374 +158.0016 3.183418 +185.082 13.679158 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +92.0254 42.621788 +92.0504 17.319837 +94.0411 19.736194 +134.0613 100 +184.0752 79.765157 +227.0937 54.651319 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +57.0446 1.95544 +58.0289 2.699221 +65.0386 100 +67.0291 16.48491 +68.0131 5.175028 +69.0447 4.370518 +72.0443 3.32642 +77.0388 2.836587 +78.0339 2.490432 +79.0543 5.003273 +80.0495 5.05376 +81.0448 11.368834 +82.0286 3.598092 +84.032 4.002406 +85.0396 2.305752 +92.0495 25.836556 +93.0339 3.566575 +93.0575 4.01295 +95.0236 1.910092 +95.0479 3.433063 +96.0557 5.86904 +97.0638 2.652324 +98.0712 5.285866 +99.0553 5.658134 +106.065 7.439324 +108.0444 47.850774 +109.0397 7.650835 +110.0349 29.359635 +111.0552 5.463289 +113.0345 4.746868 +124.0504 2.103387 +125.0584 7.863025 +126.0661 18.035468 +127.0373 1.668236 +134.06 16.682551 +140.0454 5.606097 +141.0529 8.415967 +145.0631 3.376568 +154.0611 76.728284 +156.0767 8.731286 +157.0479 7.208957 +172.0508 5.4679 +172.0744 2.439226 +173.0586 12.926422 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +92.0257 1.083352 +92.0507 1.801857 +94.0413 1.507453 +134.0615 45.309473 +136.0518 5.123102 +211.0991 13.372774 +227.0944 100 +291.0564 1.941474 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +178.0666 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +92.0255 38.518316 +134.0614 88.812064 +184.0756 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +92.0255 89.105912 +92.0509 30.141384 +94.0412 53.546667 +184.0754 100 +227.0947 22.039748 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +155.0691 0.119854 +156.0769 0.171667 +353.0918 100 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +101.0168 11.182544 +108.0444 17.38053 +134.06 24.614682 +162.0657 8.655544 +198.0217 100 +298.0312 98.543521 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +298.0312 100 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +65.0387 9.722774 +92.0495 1.843453 +93.0336 6.124235 +93.0573 1.487337 +108.0445 41.253436 +116.0498 1.126084 +124.0222 1.04288 +125.0585 5.317268 +126.0663 5.842627 +127.0504 5.344717 +133.0524 0.86125 +134.0602 100 +136.0757 1.304985 +140.0456 3.231588 +142.0611 0.678176 +148.0757 2.112407 +150.055 2.564461 +154.0613 49.066087 +155.0691 66.507688 +156.0115 6.130468 +156.0769 75.400648 +157.0482 4.01453 +159.0554 1.669261 +162.0664 10.739275 +164.0707 6.410605 +170.0558 2.178622 +173.0586 2.839943 +198.0221 27.464577 +212.0377 1.769266 +215.0692 8.943658 +218.0232 16.47842 +230.08 2.478074 +245.1035 5.228553 +257.1034 2.685949 +272.0909 3.437162 +287.1141 31.070741 +321.0651 3.280038 +353.092 24.278122 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007212000014078512 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0169 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +134.0613 11.110095 +198.0231 100 +205.0441 33.677174 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +134.061 65.274728 +227.0938 100 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +230.1167 0.193562 +291.1456 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +107.0376 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +107.0375 100 +150.056 81.084576 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +108.0443 1.139518 +119.0367 1.526769 +132.0447 1.932896 +146.0231 0.678344 +148.039 1.895843 +149.047 1.555314 +160.0388 1.028662 +161.0471 3.809404 +162.0553 1.677484 +164.0337 1.621279 +166.0497 1.244306 +175.0256 1.681358 +176.0341 1.481969 +177.0418 5.018974 +193.0369 2.205814 +194.0446 1.732165 +195.0525 2.643506 +204.0291 1.922344 +217.0605 1.431984 +245.9412 2.567324 +247.0702 1.453271 +257.9412 5.227573 +273.9357 9.47473 +277.081 3.980431 +287.9514 100 +290.9619 0.840953 +291.946 3.359818 +293.9037 2.13317 +301.9307 4.337885 +303.947 2.041831 +305.9629 2.456803 +330.9571 1.090052 +331.941 17.400733 +349.9517 4.099735 +404.9939 16.918699 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +81.0448 4.685428 +110.0588 6.65311 +111.0665 4.28815 +123.0666 55.029999 +124.0744 3.354843 +151.0394 2.08285 +161.0821 1.043197 +174.0662 2.211836 +181.0861 3.307751 +187.098 5.064953 +201.0787 1.950026 +201.1135 11.841598 +202.1212 5.589483 +215.0933 1.575065 +217.1083 3.44039 +229.1087 21.588196 +230.1164 57.630334 +231.0874 1.692021 +232.0963 4.532966 +233.1034 21.720185 +245.1034 41.459639 +246.1112 4.958011 +247.0836 1.782076 +247.119 11.125663 +257.1035 42.834531 +258.1109 3.045106 +259.0819 2.786244 +261.0984 100 +275.1139 67.187826 +276.1218 0.99954 +291.1456 11.836731 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +60.0557 1.092988 +72.0317 1.534758 +81.0448 23.498937 +83.0479 1.103579 +86.0587 1.055747 +106.0402 1.096396 +110.0587 23.807987 +111.0667 14.090592 +113.0461 1.096743 +120.057 1.124373 +123.0442 10.864275 +123.0666 100 +124.0743 8.380249 +135.0666 1.55547 +137.0598 7.243714 +142.0654 0.895498 +145.0764 1.368878 +146.0713 1.328066 +148.0524 1.306905 +149.071 6.887792 +149.0826 2.794851 +151.039 9.266401 +156.045 1.400874 +161.0823 6.553827 +162.0903 3.083413 +173.0815 1.226178 +174.0658 11.479354 +175.061 1.099314 +175.0979 2.827215 +181.0861 2.656437 +184.0864 1.893986 +186.0559 2.280742 +187.0975 19.77302 +188.1047 0.987591 +189.0762 1.610138 +190.0852 6.058164 +191.0927 8.342865 +199.0983 5.977173 +200.1053 2.228196 +201.0776 3.378709 +201.1136 27.80057 +202.1217 3.616358 +203.0927 4.382706 +212.0828 1.285295 +213.0779 1.521841 +214.0843 1.727228 +215.0929 6.397904 +216.0776 2.477027 +216.0997 2.761875 +217.0608 1.734125 +217.1078 3.553385 +219.0761 2.51486 +229.1085 52.563804 +230.116 17.09336 +231.0873 8.603797 +232.0955 28.508986 +233.1034 52.536358 +244.0726 1.100661 +245.1034 41.357483 +246.1101 1.375693 +247.0829 13.282248 +247.1194 7.903564 +257.1035 60.884855 +259.0823 12.834009 +261.0983 65.336533 +275.1139 41.888326 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +74.0602 16.264004 +293.8895 19.412464 +558.8849 94.67931 +563.8899 8.462657 +686.7974 92.733593 +759.8539 13.392505 +777.8617 100 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +81.0448 0.549779 +123.0666 34.77242 +124.0749 0.468748 +181.086 2.732563 +201.079 0.571219 +201.1144 0.747307 +202.1216 0.935668 +217.1097 1.442195 +229.1089 3.053577 +230.1164 44.479103 +232.0971 0.720459 +233.1026 1.833442 +245.1034 26.161887 +246.1115 2.802062 +247.1187 6.568462 +257.1033 4.485935 +258.1112 12.302171 +259.119 0.947586 +260.1261 0.939141 +261.0984 49.348597 +275.114 35.315969 +276.1214 6.198572 +291.1451 100 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +54.0338 2.140791 +60.0556 1.496271 +68.037 3.481504 +72.0315 1.495736 +81.0448 44.048454 +83.0481 2.056265 +91.0543 2.990657 +95.0488 1.629842 +104.0494 1.339713 +106.0398 3.525919 +107.0491 2.965832 +109.0508 3.869747 +110.0587 23.151543 +111.0667 10.457704 +115.0541 2.501509 +119.049 2.046819 +121.076 3.660235 +123.044 15.780726 +123.0666 100 +124.0744 11.199918 +128.0499 2.371777 +130.065 1.726792 +132.0442 1.369052 +135.0441 2.778167 +135.0666 7.357858 +137.0599 6.768875 +142.0653 4.881872 +145.0762 3.194748 +146.0598 1.843588 +146.0715 7.129873 +147.066 2.104193 +148.0512 1.660391 +148.0739 4.252731 +149.0233 2.545994 +149.0709 17.227323 +149.0826 6.307297 +151.0392 5.031334 +157.0754 3.255682 +158.0595 3.259126 +159.0923 4.180536 +161.0822 26.448779 +162.0899 11.218391 +163.0977 2.337832 +165.0765 2.335273 +172.0744 2.199724 +173.0816 6.358855 +174.0662 16.276411 +174.0899 1.515396 +175.0611 5.602006 +175.0977 4.802767 +176.07 2.934284 +184.0869 4.700559 +186.0901 4.057063 +187.0976 21.808526 +189.0766 4.552353 +190.0848 10.58134 +191.0923 4.543326 +199.098 10.288442 +201.0772 3.168109 +201.1135 25.144431 +203.0929 8.979278 +211.0978 2.029462 +212.0822 2.499788 +214.0623 1.477891 +215.0694 1.365492 +215.0926 9.073832 +217.0605 2.136859 +217.1105 1.894006 +228.1 1.964735 +229.1086 28.855199 +231.0877 23.793131 +232.0956 26.757684 +233.1034 28.784982 +243.0884 2.142163 +245.1033 21.264726 +247.0825 10.235628 +257.1036 17.356311 +259.0824 7.380706 +261.0983 9.08123 +275.113 6.373722 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +123.0666 1.679364 +230.1163 0.903846 +245.1027 0.635605 +247.1196 0.228134 +258.111 0.971861 +261.0981 1.113318 +275.1139 0.828827 +276.1215 1.050296 +291.1455 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +214.0419 41.616653 +215.0498 100 +250.0183 3.328543 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +57.0447 0.92566 +65.0386 39.949803 +67.0291 1.799095 +72.0445 0.807128 +80.0494 0.724634 +81.0449 1.395993 +86.0238 0.940572 +92.0495 6.656203 +93.0335 6.567527 +93.0573 2.230683 +94.065 0.77176 +96.0555 1.029916 +97.0637 1.290111 +99.0187 0.992317 +99.0554 1.169159 +106.0651 3.16861 +108.0444 44.06096 +109.0397 1.103648 +110.0349 3.07063 +116.0496 1.038328 +124.0219 0.804898 +125.0584 12.536089 +126.0662 13.978252 +127.0503 6.078044 +134.0601 100 +136.0761 0.792152 +139.0371 1.145962 +140.0455 8.999299 +141.0532 3.022835 +142.0615 0.671741 +148.0758 0.928846 +154.0612 88.092828 +155.069 27.96498 +156.0113 4.36995 +156.0768 49.097585 +157.0482 12.895793 +162.0663 3.41829 +164.0707 5.455531 +170.0556 0.65479 +173.0585 14.807238 +198.0221 2.124005 +215.069 7.337599 +218.0231 2.977271 +230.0799 4.999823 +245.1032 2.658607 +287.1135 2.336851 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +122.0362 62.477541 +134.0612 45.028182 +139.0387 11.415833 +153.0543 22.236094 +154.0623 51.047197 +196.0728 100 +217.0163 5.574281 +271.1197 55.896101 +351.0753 2.768192 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +122.0362 8.529463 +134.0613 10.010415 +196.073 12.998824 +271.12 9.83289 +351.0759 100 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +122.0359 100 +134.0611 86.929929 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +139.0383 100 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +122.0363 100 +134.0613 62.218894 +154.0631 80.845029 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +74.06 25.12073 +293.9101 3.814043 +293.95 3.02081 +558.8852 100 +686.7986 17.836912 +759.8528 5.847454 +777.8617 17.388082 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +180.0805 2.058277 +214.042 100 +215.0496 28.250874 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +153.0698 11.680297 +154.0775 9.696362 +155.0853 8.338007 +158.0725 7.954986 +170.0724 43.208736 +185.0959 100 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +91.0419 10.32116 +102.0339 20.215981 +103.0416 50.050755 +113.0135 29.426784 +113.9976 26.968696 +115.0415 28.987561 +115.9892 25.931348 +116.0134 9.201824 +130.0286 20.666526 +131.0366 47.889776 +132.0441 12.90184 +134.0243 17.361225 +141.0082 39.265775 +141.0214 18.430197 +141.992 46.504564 +143.0373 11.07311 +144.008 29.876939 +154.899 12.452466 +158.0237 17.261668 +159.0317 55.545144 +160.039 11.584171 +162.0187 13.182553 +185.0344 38.295189 +187.0501 9.733577 +200.9068 23.00007 +204.9143 24.296267 +212.9073 19.022465 +257.941 96.072368 +259.9191 19.051746 +269.9408 73.684868 +285.9361 100 +293.9488 29.945653 +295.9215 25.257873 +339.8063 13.556576 +341.8255 14.944131 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +293.8858 17.958373 +478.0463 11.138563 +558.8866 37.831609 +572.9015 85.48502 +686.7991 16.134087 +700.8129 18.200761 +773.8638 18.626002 +791.8767 100 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +351.0763 100 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +70.0654 2.795496 +172.0036 3.161862 +255.9253 2.587228 +259.0713 5.230919 +277.0823 4.270156 +283.9196 2.345162 +291.0981 3.142988 +298.9291 6.169177 +299.9153 81.462786 +312.9468 10.454497 +313.9309 12.4512 +315.9475 3.015219 +317.9257 100 +325.9428 3.350692 +326.9021 17.563303 +331.9405 3.846923 +344.9119 4.734929 +357.9211 10.850466 +372.9681 10.00755 +386.9846 8.396895 +400.9952 4.434948 +404.9954 3.358597 +413.8119 3.780297 +423.7967 17.632673 +441.8093 13.84673 +485.8352 1.940078 +527.8657 3.128065 +558.8836 4.992886 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +66.0096 65.566668 +122.0359 100 +134.0607 36.682857 +154.0618 73.202982 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +151.0541 0.41127 +178.0649 3.752997 +179.0729 3.939557 +180.0805 2.787053 +214.0419 100 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +386.9844 1.008594 +392.1449 0.37159 +399.9552 0.829393 +413.9709 2.177557 +430.9728 2.623441 +444.9891 5.254474 +456.8539 0.513914 +460.036 0.993342 +478.0471 2.177287 +485.8352 0.394135 +527.867 0.813848 +540.8748 0.443999 +558.8855 27.928621 +572.9012 38.22087 +632.9204 0.601581 +645.9538 2.940012 +663.9647 1.405907 +686.7981 10.728404 +700.8135 14.249705 +704.8076 0.443103 +718.8248 5.324394 +755.8582 1.442244 +773.8665 100 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +293.904 12.857304 +478.0446 13.930357 +558.8849 32.227333 +572.9007 100 +686.7984 23.594399 +700.8155 22.820065 +773.8687 29.784696 +791.8776 95.393386 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +92.0505 2.827664 +106.0411 3.15483 +122.0725 4.314866 +134.0614 100 +164.0829 10.101117 +171.0933 0.268331 +184.0185 5.202398 +239.1301 15.711157 +255.1249 7.507167 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +134.0609 85.138574 +255.1248 14.780398 +319.0869 100 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +65.0386 10.17427 +80.0496 0.614751 +81.0449 1.198587 +92.0496 2.329502 +93.0336 5.648105 +93.0574 1.435503 +95.0602 3.130586 +96.0681 1.103939 +108.0444 40.665896 +118.0654 2.127222 +122.0714 3.959302 +123.0791 21.380496 +124.087 71.779851 +134.0601 100 +136.0756 8.770289 +150.0554 3.027569 +156.0114 7.23975 +162.0662 12.326245 +186.0332 68.751844 +198.0219 29.793003 +204.0438 26.552816 +213.1133 4.528455 +255.124 43.522825 +321.1019 34.262339 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +178.0669 12.109495 +214.0429 87.703188 +250.0198 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +115.0542 8.296072 +142.0775 11.3941 +152.0621 7.526563 +153.0697 32.127322 +154.0775 32.348483 +155.0852 21.457437 +158.0725 12.857457 +169.0648 14.38686 +170.0724 100 +181.076 9.140736 +185.0961 52.141391 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +66.0096 38.619696 +122.0363 100 +134.0611 37.12025 +139.0385 38.678624 +154.0622 79.838645 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +54.0337 0.994137 +65.0386 100 +68.0494 3.835476 +79.0542 2.974707 +80.0495 2.206388 +81.0448 5.156683 +82.0653 1.765687 +83.0606 2.528524 +92.0495 21.79576 +93.0335 8.035765 +93.0571 4.846522 +94.0652 4.998068 +95.0604 24.996314 +96.0682 29.596964 +106.0652 7.405199 +107.0607 3.630347 +108.0444 61.549207 +110.0601 2.141897 +122.0712 7.185729 +123.0791 39.050398 +124.0869 76.463079 +125.0712 5.421513 +134.0601 74.587801 +156.0117 2.044339 +186.0329 5.010158 +196.0861 2.777859 +198.0891 1.824898 +204.0436 1.645853 +212.1055 10.265958 +213.1135 19.705369 +214.0974 3.735033 +255.1245 3.683296 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +319.0859 100 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +106.0409 23.576676 +134.0612 100 +205.0147 6.48255 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +115.0542 57.524147 +128.0621 19.037977 +141.0699 59.841041 +142.0776 47.833276 +152.062 52.002951 +153.0698 82.228257 +154.0776 51.287163 +155.0855 16.781779 +158.0724 25.36862 +169.0647 48.634875 +170.0725 100 +181.0759 15.778734 +185.0958 11.368369 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +92.0508 21.234488 +106.0412 100 +122.0724 49.989533 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +150.0561 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +65.0386 7.485916 +93.0334 6.61112 +96.0556 26.881918 +108.0444 45.958775 +134.06 100 +136.0755 16.434893 +150.0549 3.530263 +156.0113 6.277472 +158.0017 10.947122 +162.066 14.292155 +185.0825 4.065179 +198.0219 36.630694 +227.0924 17.099072 +293.0706 10.069459 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +227.9962 100 +294.0545 1.518843 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +79.9573 7.080397 +105.0344 5.928133 +117.046 19.039225 +132.0329 100 +133.0406 35.287811 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +65.0386 38.456188 +92.0495 6.711878 +93.0334 7.088934 +93.0573 1.266845 +94.0649 3.918143 +96.0556 20.51741 +106.0651 1.849862 +108.0443 37.081855 +134.06 100 +136.0756 6.207691 +156.0113 3.993784 +158.0015 3.541257 +162.0658 3.941273 +185.0819 7.347958 +198.0223 2.991447 +227.0928 2.610777 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +79.9572 2.04661 +105.0342 3.145611 +117.0459 9.655005 +132.0329 100 +133.0407 37.199424 +175.0878 4.299385 +195.9948 5.963539 +197.0029 9.746443 + +# SampleName = Iohexol +# InChI = InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) +# InChIKey = NTHXOOBQLCIOLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.880000344404834E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.8876 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001010010100100010010110100011010010001000011111001110101010101011111111111111000000000000000000000000000 +293.9407 23.159113 +293.9776 12.546906 +492.9912 6.590448 +602.9127 24.462941 +652.9715 26.847706 +803.8778 100 +821.8881 33.706635 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +151.076 0.778315 +176.0351 1.22446 +178.0507 0.496589 +179.0711 1.894047 +180.0302 0.880737 +192.0663 3.798557 +193.0253 14.820282 +194.0457 23.017556 +207.0408 2.840591 +208.061 1.025484 +209.0206 1.277043 +209.0688 2.177894 +210.0283 2.580173 +221.0565 1.835429 +222.0645 6.392847 +224.0438 0.466727 +239.0672 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +227.996 37.489425 +340.048 100 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0698 3.1447 +58.0652 0.307272 +65.0386 0.428251 +84.0808 1.711946 +91.0543 100 +105.07 0.426586 +114.0912 0.580574 +133.1012 1.805672 +142.1227 5.029258 +192.1383 10.462877 +234.1857 23.970874 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0698 0.904406 +58.0652 0.25313 +65.0387 0.702484 +84.0808 0.288392 +91.0543 100 +105.0699 0.903731 +133.1011 0.806319 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +105.0335 11.880889 +151.039 30.90094 +229.0861 100 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +194.0458 0.817459 +239.0673 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +132.0328 17.22507 +133.0406 9.645515 +147.0814 1.102792 +175.0877 36.329502 +195.9947 2.908579 +197.0026 29.289483 +239.0496 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +166.0695 1.295412 +198.0959 100 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +65.0386 100 +100.0092 19.820776 +108.0444 40.554103 +134.0598 57.306282 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +175.0264 1.266586 +176.0339 0.600327 +204.0304 0.636046 +220.0478 1.397879 +222.0397 0.884615 +249.0863 1.52581 +273.9355 3.156454 +275.9486 0.664686 +277.0823 2.348426 +287.9513 21.402177 +290.9629 1.632289 +291.9461 1.731581 +293.9057 0.759151 +293.9211 2.711876 +301.9311 3.602069 +302.9617 1.178772 +305.962 5.14658 +310.0777 0.667225 +313.9303 1.046014 +319.9414 1.207948 +330.9574 1.444003 +331.9412 30.114606 +346.9886 3.069963 +349.9518 5.645613 +374.9839 4.840981 +386.9837 3.73801 +404.9939 100 +423.0041 3.70129 +446.844 1.957016 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +199.0172 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +136.075 0.319474 +293.0705 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +62.9898 2.928107 +77.0261 4.282475 +78.0337 1.66958 +104.013 18.183938 +166.0138 2.753448 +227.9961 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +62.9898 1.637737 +76.018 1.12277 +77.0258 2.817264 +78.9846 1.365828 +104.013 15.631663 +166.0138 3.202625 +227.9959 100 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +109.0169 0.522808 +130.0665 0.202671 +137.0117 1.117574 +149.0354 0.944995 +151.0764 0.45045 +174.0562 0.652928 +176.0352 1.443507 +179.0714 3.409186 +180.0304 1.634631 +191.0589 2.75762 +192.0667 1.917292 +193.0256 8.436985 +194.046 100 +203.0458 0.572489 +207.0413 1.283778 +208.062 2.024619 +209.0694 12.493421 +210.0283 9.111617 +221.0569 12.073453 +222.0646 18.083499 +224.0439 0.885984 +239.0673 16.816081 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0032439999131383956 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.034 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +291.0331 100 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +161.1324 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +67.0543 1.284274 +70.9948 0.614259 +73.0648 8.591216 +77.0386 3.179456 +78.0463 0.468554 +79.0542 3.547698 +80.0498 0.556248 +82.0652 1.131595 +85.0108 1.355221 +91.0541 1.220734 +92.0496 1.564757 +93.0573 2.981804 +93.0701 0.48969 +94.0651 10.478899 +95.073 6.054752 +97.0106 3.600046 +98.0185 0.601494 +99.0264 3.765384 +101.0422 0.659646 +104.0495 3.705308 +105.045 1.270978 +105.0573 10.225752 +106.0648 0.64421 +107.0732 0.415214 +107.0855 0.855845 +108.0808 1.652138 +109.0111 0.979819 +110.0605 1.416874 +111.0263 50.566077 +112.0216 1.049289 +112.0342 7.52874 +113.0293 1.902445 +113.042 6.900314 +117.0699 0.565842 +118.0651 1.149423 +119.073 1.434896 +120.0444 4.261539 +120.0808 6.113891 +121.0102 0.825665 +121.0521 2.371934 +122.0968 0.811272 +123.0137 2.872073 +124.0216 1.262687 +124.0339 1.039142 +125.0297 0.903927 +125.042 5.15965 +126.0372 100 +127.0212 2.508308 +127.0451 3.495216 +128.0529 2.62683 +129.0368 1.345157 +132.0808 3.666949 +133.0885 4.795623 +134.0964 3.418307 +135.1043 5.300534 +136.0217 3.205556 +136.0348 0.376536 +137.0297 1.17397 +138.0372 35.74116 +139.009 1.099893 +139.0213 1.0571 +139.0582 0.773806 +140.0528 2.022418 +149.0422 0.898826 +150.0374 1.537525 +151.0449 2.644528 +151.0575 1.796562 +152.0164 3.891402 +152.0527 12.35361 +153.0243 2.281567 +153.0606 4.934081 +154.0321 14.378346 +155.0404 0.479266 +166.0684 3.574864 +167.0763 1.580814 +168.084 7.513779 +240.0678 1.72909 + +# SampleName = Iomeprol +# InChI = InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) +# InChIKey = NJKDOADNQSYQEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100101001011010100100010010111100011010010001000011111001110101010101011111111111111000000000000000000000000000 +72.0443 1.734333 +79.0417 2.416598 +90.0334 2.123664 +91.0416 3.282039 +92.0492 2.902032 +103.0418 2.351257 +104.0495 3.134177 +106.029 1.805841 +108.0443 3.064651 +118.0286 3.384236 +119.0366 6.83998 +120.0442 2.273802 +131.0364 2.743671 +132.0442 6.921326 +136.0387 1.491909 +146.0233 7.19018 +147.0316 2.290247 +148.0394 3.111491 +149.0473 1.424953 +160.0391 2.560936 +161.047 11.677288 +162.0551 5.252702 +164.0342 2.673118 +176.0345 2.784712 +177.042 11.155732 +178.0498 2.212058 +188.92 2.040849 +193.0368 6.704232 +195.0522 3.22103 +217.0605 1.573329 +217.9461 3.631505 +231.9253 2.665556 +245.9412 4.175746 +257.9409 16.86362 +273.9356 7.719297 +287.9514 100 +293.9125 4.101595 +303.9471 1.593886 +305.9616 1.315561 +331.9413 3.087337 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +74.06 9.690679 +277.0812 4.547777 +293.9456 4.181728 +313.9299 3.061635 +331.9418 6.106828 +332.9735 1.763103 +386.9829 100 +404.9939 9.891849 +413.9704 16.63625 +430.9737 12.463431 +441.8081 2.669973 +485.8332 4.045999 +496.8486 8.948885 +514.8555 5.538495 +531.9009 6.777744 +540.8739 3.525878 +541.8833 32.538698 +558.885 33.861467 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +73.0648 0.562778 +111.0262 0.238332 +152.0168 0.139936 +168.0841 3.086108 +204.0241 0.435938 +244.0559 100 +276.0818 3.341342 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007212000014078512 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0169 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +296.0167 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +65.0386 3.385684 +82.0651 0.895482 +92.0494 2.756663 +93.0335 2.867757 +109.052 0.304516 +110.0601 100 +111.044 0.965126 +121.0396 0.178181 +134.06 2.416178 +152.0706 36.435462 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +67.0542 0.948957 +73.0648 15.293959 +77.0387 1.555126 +79.0542 2.922603 +85.0106 1.278413 +91.0541 1.353566 +92.0495 0.768991 +93.0573 0.735482 +93.0701 2.041277 +94.0652 7.559873 +95.073 4.026078 +97.0108 1.504886 +99.0265 3.003187 +101.0421 1.187046 +104.0495 3.732427 +105.0574 7.634362 +108.0806 1.94909 +111.0263 66.986095 +112.0342 8.225448 +113.0293 2.952683 +113.042 13.021037 +114.0371 1.345848 +117.0699 1.056926 +119.0734 0.706655 +120.0444 4.38942 +120.0807 4.578996 +121.052 0.770549 +122.0964 1.186932 +123.0136 1.38604 +124.0216 0.832793 +124.0337 1.553873 +125.0421 7.296133 +126.0372 100 +127.0212 3.963765 +127.0451 3.82723 +127.0576 1.661574 +128.0529 4.314246 +129.0368 3.401059 +132.0809 4.035834 +133.0886 7.219666 +134.0966 3.033915 +135.1043 10.561975 +136.0213 2.21966 +137.0299 1.125631 +138.0373 54.458807 +139.0213 2.532208 +139.0582 1.051541 +140.0527 3.000054 +149.0417 1.419277 +150.0367 1.111096 +151.0447 1.934636 +151.0576 4.704955 +152.0168 4.090066 +152.0528 14.248973 +153.0243 3.858449 +153.0607 7.223232 +154.0321 44.494137 +155.0396 1.184965 +156.048 1.7759 +160.0756 0.610627 +166.0686 15.617805 +167.0765 6.920076 +168.0841 42.308229 +178.0689 1.190295 +179.0395 0.842004 +194.0636 3.838454 +196.0793 5.600403 +212.0738 2.26163 +240.069 34.939016 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0032439999131383956 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.034 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +291.0333 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +73.0648 5.91548 +79.0542 0.47408 +93.07 0.286192 +94.0652 0.380234 +95.073 0.396737 +99.0267 0.157355 +101.0422 0.145729 +104.0493 0.510696 +105.0574 0.545686 +108.081 0.359354 +111.0263 12.675866 +112.0341 0.745136 +113.0291 0.587239 +113.042 2.999773 +114.0372 0.430638 +117.0703 0.215361 +120.0443 0.209654 +120.0806 0.49886 +125.0421 1.34699 +126.0372 13.656974 +127.0213 0.786931 +127.0453 0.770793 +127.0575 0.442786 +128.0529 1.982 +129.0368 1.442054 +132.0808 0.808257 +133.0885 0.982418 +134.096 0.444989 +135.1044 2.857776 +138.0372 14.35203 +139.0213 0.517378 +139.058 0.17652 +140.0526 0.601319 +142.0325 0.218282 +149.0419 0.39632 +151.0449 0.273358 +151.0575 1.631089 +152.0162 0.698474 +152.0527 2.531301 +153.0241 0.583929 +153.0604 1.093516 +154.0321 15.658167 +155.0404 0.585366 +156.0478 0.722775 +161.084 0.211126 +166.0685 8.728236 +167.0763 2.153778 +168.0841 23.817781 +178.0683 0.640495 +179.0408 0.194855 +194.0634 2.733765 +196.079 8.046028 +198.0948 0.904019 +200.1106 0.505491 +212.074 2.177525 +240.0688 100 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +65.0386 0.159193 +72.0444 4.206316 +72.0808 0.492727 +91.0542 3.939086 +100.0757 4.258474 +109.0649 0.452957 +119.0493 100 +192.1385 79.015306 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +196.0792 1.020703 +200.1105 0.758431 +226.0897 1.468519 +240.0688 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +73.0648 0.277715 +129.037 0.101682 +168.0843 0.100886 +196.0792 1.101733 +198.095 0.313345 +200.1105 1.326127 +226.0898 1.944744 +228.1053 0.129243 +240.0688 100 +272.0952 47.024939 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +239.0496 100 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +121.0294 3.334963 +134.0245 9.873444 +136.0403 5.115716 +149.0246 3.074514 +150.056 2.257442 +151.0764 7.14749 +162.02 4.397232 +163.0276 2.404241 +164.0354 3.708924 +164.0479 6.749396 +176.0351 13.382429 +177.0429 7.308647 +178.0508 15.68846 +180.0301 2.965896 +190.0505 1.961045 +192.0663 22.200766 +193.0253 100 +194.0457 39.432374 +207.0409 12.617708 +209.0202 20.920094 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +80.0495 57.706835 +92.0496 19.625905 +107.0603 100 +120.044 23.564516 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0032439999131383956 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.034 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +291.0328 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +76.0181 20.647231 +77.026 21.670928 +104.0131 100 +154.9802 12.579758 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +73.0648 2.025957 +76.9788 0.139831 +93.0698 0.127839 +111.0262 2.582382 +113.042 0.146203 +116.026 0.108229 +125.0418 0.277407 +126.0371 0.619826 +127.0213 0.178352 +128.0528 0.47574 +129.0367 0.275008 +134.0962 0.189222 +135.1045 0.247854 +138.0371 0.376561 +140.053 0.215687 +150.0373 0.418447 +151.0576 1.351559 +152.0162 0.329281 +152.0529 0.489563 +153.0241 0.495672 +154.068 0.170977 +166.0322 0.409552 +166.0685 0.72166 +167.0763 2.357938 +168.0842 39.201972 +186.0138 2.006637 +202.0089 0.482914 +203.0164 1.642193 +204.0243 1.229944 +244.0558 100 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +53.0386 0.475818 +68.9974 0.151546 +77.0386 1.258788 +81.0332 0.138847 +95.0492 3.792864 +105.0335 43.679758 +108.0208 0.534677 +123.0441 1.087069 +136.0161 0.102244 +151.039 100 +168.0567 0.333635 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +58.9949 2.570263 +65.0384 0.483947 +67.0541 1.568782 +73.0648 7.654602 +76.9788 5.159103 +77.0386 1.547806 +78.0465 0.808221 +79.0542 1.80992 +85.0107 0.822837 +91.0542 1.956695 +93.0698 2.31598 +94.065 4.491521 +95.0729 7.121624 +97.0106 2.067105 +99.0263 4.178876 +101.0418 1.642293 +104.0492 0.915629 +105.0573 1.631469 +106.0653 0.674236 +107.0851 0.708218 +108.0807 3.515495 +110.0185 1.063813 +111.0263 78.707092 +112.0218 0.839929 +112.0341 5.205356 +113.0294 1.483262 +113.0419 6.446088 +117.0572 1.498265 +117.0698 2.528266 +118.0653 1.006518 +119.0728 1.355204 +120.0808 6.148468 +122.0964 1.510497 +123.0262 2.10169 +124.0217 0.995949 +124.034 4.280589 +125.0294 2.247606 +125.0419 10.319468 +126.0372 52.873353 +127.0212 2.700991 +127.045 6.288543 +127.0575 3.86989 +128.0528 17.224326 +129.0367 3.501305 +134.0964 6.141915 +135.1042 11.910038 +136.0217 1.136488 +136.0341 1.07548 +137.0293 8.252139 +138.0371 26.03592 +139.0449 0.737999 +139.0577 1.536603 +140.0527 3.733066 +144.9874 0.562 +149.0421 0.973001 +150.0371 12.836847 +151.045 3.290822 +151.0575 10.956751 +152.0163 9.420798 +152.0528 33.688394 +153.0242 20.362454 +153.0606 9.541398 +154.0321 4.683698 +154.0683 2.586805 +158.0365 1.493089 +159.0031 0.797149 +166.0321 6.04366 +166.0684 5.669961 +167.0762 8.756775 +168.0841 100 +171.9986 1.091666 +174.014 0.95088 +186.0139 8.514547 +202.0088 1.788093 +203.0166 3.520517 +204.0239 1.960045 +244.0556 12.36726 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +58.995 0.591874 +73.0648 4.245501 +76.9788 1.971174 +91.0542 0.359824 +93.0699 0.884407 +94.0649 0.503952 +95.073 1.142163 +97.0104 0.309516 +99.0262 0.692342 +108.0804 0.806067 +111.0263 23.164426 +112.0338 0.330273 +113.0419 1.542893 +120.0811 0.467503 +123.0266 0.345041 +124.0342 1.304112 +125.042 2.851875 +126.0372 8.104536 +127.0451 1.260616 +127.0575 1.119746 +128.053 5.223216 +129.0369 1.674798 +134.0962 1.11705 +135.1043 3.468172 +137.0291 1.759999 +138.0373 4.287581 +139.0573 0.607311 +140.0528 1.659092 +149.0416 0.374403 +150.0373 3.526112 +151.0443 0.613997 +151.0577 6.704503 +152.0164 1.906871 +152.053 7.724137 +153.0243 5.452314 +153.0608 1.556538 +154.0323 1.361484 +154.0691 0.613254 +166.0322 2.692588 +166.0684 3.179187 +167.0764 8.651142 +168.0843 100 +174.0142 0.380922 +186.0141 6.99518 +202.0088 1.619889 +203.0165 4.443264 +204.0241 2.103179 +244.0557 52.094219 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +244.0557 100 +276.0819 95.619764 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +104.0128 1.15758 +227.996 100 +340.0479 4.555404 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0385 5.174631 +68.0494 4.610471 +78.0338 0.688463 +92.0495 38.149099 +93.0448 2.093037 +93.0573 4.834516 +94.0525 4.659704 +94.0652 0.597127 +95.0603 39.689742 +96.0444 1.066405 +108.0444 77.139864 +110.0597 0.662278 +120.0562 0.769893 +156.0114 100 +157.0065 11.498065 +184.0868 61.904113 +186.1019 1.506548 +250.0648 26.447669 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +65.0386 0.569705 +72.0445 4.389629 +72.0807 0.325326 +91.0543 10.270704 +100.0758 2.953667 +109.0649 1.014977 +118.0651 0.231966 +119.0493 100 +192.1377 10.321936 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +56.0494 0.163432 +70.0652 1.175234 +135.0477 0.199359 +136.0556 0.256006 +150.072 0.141145 +152.0748 0.243463 +156.0676 0.189141 +157.0757 0.232559 +159.092 0.188001 +161.051 0.142179 +163.0428 0.20329 +163.0666 0.737031 +164.0507 0.492438 +165.0823 1.707309 +171.0917 0.564326 +172.0757 0.828061 +175.0666 0.163053 +176.051 0.285933 +176.0745 1.539139 +177.0579 0.308611 +177.0823 0.852544 +178.0899 0.190758 +179.0616 1.022197 +179.0734 0.127442 +179.0979 1.075949 +184.0632 0.312101 +185.0709 1.957374 +185.1071 0.31699 +186.059 0.187467 +187.0665 0.92407 +188.0506 0.254604 +189.0459 0.302084 +189.0822 1.052023 +190.054 0.330299 +190.066 0.895548 +191.0615 2.19505 +191.0743 0.694294 +191.0981 0.480447 +192.0695 0.992676 +192.0817 0.531904 +193.0771 0.3955 +196.087 0.139751 +197.0488 0.228921 +197.0709 0.143575 +197.0948 0.290571 +197.1075 0.216513 +198.0663 0.567181 +198.0791 0.310059 +198.1026 0.526414 +199.0742 0.360912 +199.0863 0.283228 +200.0811 0.141386 +201.1024 0.395586 +202.0532 0.256638 +202.0904 0.272212 +203.0615 7.477776 +204.0693 7.805184 +204.1059 2.349797 +205.0772 21.910873 +206.0849 2.456133 +207.0928 1.810327 +210.1029 0.24558 +211.1104 1.508655 +212.0819 0.58631 +212.1185 0.193203 +213.0896 0.206165 +213.1023 1.435035 +215.098 1.203384 +216.0696 0.303794 +217.0403 0.190667 +217.0771 0.979955 +218.085 2.659345 +219.0928 10.117555 +220.1007 0.301416 +221.0713 0.192504 +223.0641 0.885415 +225.0532 0.15426 +225.1024 0.192131 +225.1262 0.383676 +226.061 0.292024 +226.0975 3.013192 +226.134 1.350669 +227.1054 1.70163 +227.1168 0.326661 +228.1132 1.683243 +230.1093 0.221589 +230.129 0.347145 +231.0565 27.983083 +232.064 0.119649 +233.1086 47.866556 +235.0875 0.148716 +238.0607 0.125051 +239.1048 0.197895 +241.1209 0.207865 +243.0574 0.155498 +245.0725 0.918878 +245.1089 0.663186 +246.1041 0.42185 +246.1401 0.52836 +247.1111 0.290083 +248.1195 0.3699 +249.0665 0.558797 +252.0765 0.252234 +253.0845 1.474271 +254.0925 5.842211 +254.1286 2.831552 +256.1445 3.145075 +258.1401 1.116097 +259.0878 1.838904 +259.1247 0.227076 +263.0809 0.181259 +272.083 0.398441 +272.1029 1.199676 +273.0912 0.592878 +274.0986 5.694881 +274.1349 2.970723 +276.1507 4.424677 +277.0985 0.349875 +282.1236 24.90202 +292.1091 1.07484 +300.1341 5.432178 +302.13 100 +320.1403 30.701707 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +62.9898 4.316854 +76.0181 9.431017 +77.026 24.041038 +78.9849 4.100413 +104.0131 100 +166.0135 5.870578 +227.996 55.587261 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +196.0793 1.038766 +200.1106 0.702797 +226.0898 1.851957 +240.0689 100 + +# SampleName = Diatrizoate +# InChI = InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) +# InChIKey = YVPYQUNUQOZFHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026768000111587753 +# MSLevel = MS2 +# IonizedPrecursorMass = 614.7769 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001010000001000010000000000000010010100001010001001000010111000110101010011000101111111111000000000000000000000000000 +120.0444 2.731641 +146.0474 2.630664 +148.0391 40.314377 +148.063 5.903858 +149.0342 1.225949 +159.0549 2.150964 +174.0421 3.359436 +180.0528 8.491001 +187.0499 3.997969 +189.0655 9.071392 +191.0575 1.319387 +192.0527 34.673357 +205.0613 1.656815 +215.0446 1.626145 +219.0397 7.852639 +220.0488 1.529452 +233.0554 100 +300.9471 1.145818 +318.9569 4.678366 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0032439999131383956 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.034 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +291.033 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +73.0648 1.621134 +111.0263 0.489583 +126.0373 0.592571 +128.0529 0.449429 +129.0369 0.288586 +138.0373 0.677414 +151.0577 0.113367 +152.0525 0.158535 +154.0321 1.091579 +156.0479 0.122642 +166.0687 0.906061 +168.0842 2.22884 +194.0631 0.468982 +196.0791 2.603688 +198.0946 0.795281 +200.0379 0.173386 +200.1104 1.144281 +212.0738 0.221975 +226.0895 0.89571 +240.0688 100 +272.0951 0.675984 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +73.0648 0.44184 +196.0792 1.210476 +198.095 0.310738 +200.1104 1.343908 +226.0896 2.150884 +228.1051 0.261781 +240.0687 100 +272.0949 46.248651 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +136.0403 3.632533 +151.0764 6.814793 +164.0348 2.323098 +164.0476 1.948686 +176.0355 8.898438 +177.043 2.077054 +178.0508 6.42562 +179.0712 6.656236 +180.03 3.380276 +192.0665 26.71431 +193.0253 100 +194.0456 71.008909 +207.041 13.680982 +208.061 3.303582 +209.0199 10.67085 +209.0688 1.976885 +210.0281 2.62306 +221.0565 2.171554 +222.0645 7.467004 +239.0673 29.544534 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +67.0178 9.591393 +77.0023 34.063258 +88.0184 18.127773 +89.026 100 +100.0181 22.591016 +101.0262 40.259712 +113.9973 26.522262 +116.0135 25.207536 +117.021 53.002497 +128.0131 28.927564 +141.993 17.615173 +152.9197 39.988146 +177.9152 33.386138 +203.9305 12.455053 +227.9307 24.664404 +243.9251 25.060258 +255.9242 14.054637 +271.9208 29.802971 +299.916 9.050057 +317.9251 11.217199 +325.9526 9.529967 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +73.0648 1.477779 +111.0263 0.429187 +126.0372 0.472646 +128.0528 0.396839 +129.0369 0.236131 +138.0372 0.591899 +151.0577 0.147412 +152.053 0.143429 +154.0321 0.924523 +156.048 0.127073 +166.0684 0.812546 +168.0841 2.220099 +194.0632 0.400853 +196.0791 2.368468 +198.0947 0.812464 +200.0375 0.183537 +200.1104 1.194519 +212.0739 0.302253 +226.0896 0.838864 +240.0687 100 +272.095 0.767706 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +65.0387 1.865856 +67.0542 2.767202 +70.9951 0.883715 +73.0648 4.891779 +77.0385 5.570379 +78.0465 1.955305 +79.0542 4.512075 +80.0494 1.222397 +82.0651 3.678806 +85.0105 2.550121 +91.0541 1.55712 +92.0496 2.96142 +93.0573 9.562206 +93.0701 0.950667 +94.0651 17.095529 +95.0489 0.756908 +95.0729 5.960309 +97.0107 7.941901 +98.0182 0.685572 +99.0263 8.086663 +101.0417 1.034304 +104.0495 4.882203 +105.0445 2.561815 +105.0574 12.824342 +106.0656 1.11001 +108.0807 1.936438 +109.0105 3.378014 +110.0189 0.853877 +110.06 2.429331 +111.0263 52.632567 +112.0215 1.205639 +112.034 5.977243 +113.0292 2.199093 +113.0419 3.36242 +115.0541 0.845703 +117.0569 1.05539 +118.0649 2.381056 +119.0731 1.581361 +120.0444 3.326262 +120.0808 7.687913 +121.0523 2.549744 +123.0137 5.286014 +124.0216 2.234739 +124.0341 0.961406 +125.0298 1.515693 +125.0419 5.095891 +126.0372 100 +127.0211 2.059382 +127.0453 2.408117 +128.0525 1.136363 +129.0371 0.779032 +132.0808 3.733789 +133.0887 2.727518 +134.0966 4.363978 +135.1041 1.850013 +136.0216 5.29444 +136.0348 0.598367 +137.0292 1.495867 +138.0014 1.531564 +138.0372 29.735226 +139.0089 2.400589 +140.0529 0.827006 +150.0376 3.431248 +151.0445 1.640382 +152.0163 6.390744 +152.0528 12.195057 +153.0239 2.51992 +153.0609 2.618745 +154.0321 5.199149 +166.068 0.879152 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +65.0386 1.441678 +67.0542 2.949068 +70.9949 1.246535 +73.0648 4.136475 +77.0386 5.362035 +78.0464 1.495189 +79.0542 3.549925 +80.0494 1.116572 +82.0651 2.765737 +85.0107 1.980334 +91.0542 1.668138 +92.0494 2.196388 +93.0573 9.654203 +93.0701 0.754296 +94.0651 17.463752 +95.0491 0.579826 +95.0729 5.527556 +97.0107 7.113668 +98.0185 1.103713 +99.0263 6.9597 +101.0421 0.9016 +104.0495 3.836994 +105.0448 2.61815 +105.0573 11.591094 +105.0701 0.77547 +106.0651 0.808794 +107.0728 0.446184 +108.0807 1.666689 +109.0106 2.48868 +110.0185 0.810829 +110.0601 1.670992 +111.0263 51.678138 +112.0216 1.36093 +112.0342 5.232585 +113.0294 1.992659 +113.0421 3.215954 +115.0544 0.555364 +117.0573 0.626562 +118.0651 1.737111 +119.073 1.983475 +120.0444 3.128251 +120.0807 6.714267 +121.0107 0.588935 +121.0522 2.243792 +122.0963 0.698445 +123.0137 4.404193 +124.0215 1.812612 +124.034 0.979689 +125.0295 1.202427 +125.0419 3.715064 +126.0372 100 +127.0212 1.443716 +127.045 2.314859 +127.058 0.321925 +128.053 0.793277 +129.0365 0.375966 +132.0809 3.134525 +133.0885 2.782237 +134.0964 3.94867 +135.1043 2.474727 +136.0215 4.714817 +137.0295 1.500384 +138.001 1.753782 +138.0372 30.842155 +139.0086 2.198008 +139.0208 0.539675 +139.0448 0.443091 +139.0574 0.529811 +140.0526 1.327399 +149.0425 0.46296 +150.0371 2.719176 +151.0448 1.71012 +151.058 0.324565 +152.0165 5.45401 +152.0528 11.470569 +153.0242 1.602923 +153.0606 2.323227 +154.0321 5.784367 +166.068 0.937918 +168.084 1.347717 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +65.0387 0.485352 +67.0542 1.497042 +70.995 0.356493 +73.0648 7.16199 +77.0386 2.822234 +79.0542 3.210568 +80.0493 0.441402 +82.0651 0.928016 +85.0106 1.416387 +91.0541 1.079516 +92.0494 1.433187 +93.0572 2.603108 +93.0699 1.078679 +94.0651 10.144925 +95.0492 0.388193 +95.0729 5.042264 +97.0106 3.090825 +98.0182 0.472145 +99.0262 3.899256 +101.0418 0.506716 +104.0495 3.64777 +105.0447 1.058399 +105.0573 8.24012 +106.0653 0.768771 +107.0727 0.290209 +107.0855 0.371943 +108.0807 1.441637 +109.0105 0.998309 +110.0602 1.369822 +111.0263 52.106265 +112.0217 0.749332 +112.0341 7.153803 +113.0295 1.783413 +113.042 6.035491 +114.0371 0.359853 +115.0545 0.488483 +117.0574 0.520012 +117.0699 0.453828 +118.065 0.915958 +119.0728 0.906271 +120.0443 3.620123 +120.0808 5.541902 +121.0103 0.508721 +121.0522 1.897213 +122.0962 0.618931 +123.0137 2.556037 +124.0216 0.678075 +124.0341 1.337683 +125.0297 0.555309 +125.0419 4.789092 +126.0372 100 +127.0211 3.11593 +127.0451 2.830901 +128.0528 2.178884 +129.0367 1.71398 +132.0807 3.307368 +133.0886 4.806002 +134.0964 3.81909 +135.1043 4.598117 +136.0216 3.398415 +136.0336 0.500254 +137.0293 0.965674 +138.0372 37.231369 +139.0088 1.436772 +139.0212 1.041843 +139.0446 0.469707 +139.0578 0.419831 +140.0529 1.253822 +149.042 0.677273 +150.037 1.466185 +151.045 2.055084 +151.0574 1.301236 +152.0164 3.796478 +152.0528 11.024036 +153.0242 2.708917 +153.0607 4.019984 +154.032 16.042288 +155.0395 0.554425 +160.0755 0.334618 +161.0835 0.468501 +166.0685 3.064466 +167.0763 1.833252 +168.084 6.763034 +194.0637 0.528231 +196.0789 0.550306 +240.0684 1.41894 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +199.0173 100 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0541 1.172857 +69.0699 19.723062 +70.0399 3.325845 +158.9763 100 +172.9555 5.650231 +172.9918 0.926531 +186.9711 11.50195 +190.966 5.217934 +204.9817 2.633992 +256.0034 0.472536 +259.0285 3.698337 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0699 0.703986 +65.0386 1.525882 +91.0543 100 +105.07 0.799468 +133.1012 0.580821 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007212000014078512 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0169 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +198.0237 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +120.0443 3.817809 +199.0171 100 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +321.1017 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +239.0497 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +175.0878 2.592802 +197.0033 1.787551 +239.0497 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +79.9572 1.564195 +105.0349 1.47807 +117.0459 4.931151 +132.0329 100 +133.0407 39.845368 +147.0818 2.943234 +175.0876 33.420225 +195.9949 11.673837 +197.0027 39.193617 +239.0494 20.806095 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +65.0386 0.287065 +93.0334 0.242423 +108.0444 2.468059 +118.0652 1.73822 +123.0785 0.675712 +124.0869 8.039975 +134.06 4.271697 +136.0757 1.811293 +150.0548 0.823839 +162.0663 1.321869 +186.0332 15.705688 +198.0219 8.626477 +204.0437 5.968795 +255.124 5.300508 +279.0911 0.247437 +303.0921 0.240924 +321.1017 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0295 5.431047 +154.0067 0.785946 +274.0641 53.139916 +360.1014 100 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +105.0701 43.399717 +119.0857 65.670299 +161.1323 100 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +152.0164 0.183251 +168.0835 0.257752 +244.0558 100 +276.0819 95.928711 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0699 1.067765 +84.0808 1.038034 +91.0543 28.348578 +114.0914 0.291592 +126.1282 0.213187 +133.1012 0.45051 +142.1227 3.074486 +192.1385 6.633629 +234.1854 100 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0698 2.638621 +58.0651 0.243739 +65.0386 0.339568 +84.0808 1.673622 +91.0543 100 +105.0699 0.561265 +114.0913 0.556331 +133.1011 2.125582 +142.1226 4.489023 +192.1383 10.788743 +234.1851 20.918887 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0698 0.800992 +58.0651 0.277104 +65.0386 1.490933 +91.0543 100 +105.0699 0.653341 +133.1012 0.441419 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +93.0335 1.064232 +96.0556 9.234092 +108.0444 11.366978 +134.06 16.412235 +136.0756 20.659231 +150.0549 4.76071 +156.0113 1.925224 +158.0018 5.030804 +162.0662 6.169339 +198.0219 37.54336 +227.0928 9.791514 +293.0701 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +136.0761 0.635757 +198.0225 0.819003 +293.0704 100 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +244.0558 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +85.0295 4.228232 +274.064 55.38213 +360.1008 100 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0698 1.242743 +65.0388 0.106698 +84.0808 0.98492 +91.0543 28.211968 +105.0697 0.113732 +114.0914 0.226071 +126.1277 0.301299 +133.1011 0.498419 +142.1226 3.052138 +192.1384 6.086167 +234.1854 100 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0698 1.551212 +58.0651 0.20085 +65.0386 0.417987 +84.0808 0.770812 +90.0464 0.138547 +91.0543 100 +105.0698 0.489795 +114.0911 0.115333 +133.1012 1.377745 +142.1226 1.00775 +192.1383 1.604123 +234.1843 0.499825 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0542 0.570337 +69.0699 19.182422 +70.0399 4.526774 +158.9762 59.940039 +172.9555 1.033124 +172.992 1.507709 +186.9711 9.094485 +190.9659 0.682616 +204.9816 11.001207 +256.0044 0.536063 +259.0284 5.339768 +273.0441 3.021367 +342.0766 100 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +65.0386 46.479655 +100.0089 15.249048 +101.017 11.444906 +108.0443 42.72092 +134.0602 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +199.0171 100 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0698 5.334609 +65.0385 0.171849 +84.0808 8.715529 +85.0648 0.54344 +91.0543 100 +105.0699 0.745986 +114.0913 5.126842 +126.1277 7.28046 +133.1012 3.976896 +142.1227 52.014168 +156.1383 3.416695 +192.1384 75.990217 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0698 1.045819 +58.0651 0.215639 +65.0386 0.567875 +84.0808 0.326835 +91.0543 100 +105.0699 0.506725 +133.1012 0.894393 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +65.0386 100 +92.0493 19.850416 +108.0444 47.242736 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +239.0674 100 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +65.0387 10.774689 +100.0091 9.931146 +101.0168 14.853487 +108.0445 40.549411 +134.0601 100 +162.0668 15.012442 +198.0217 42.145026 + +# SampleName = Benzophenone-3 +# InChI = InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 +# InChIKey = DXGLGDHPHMLXJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000000011100000000000100011110001010100101101111000000000000000000000000000 +105.0335 0.343926 +151.0388 0.921426 +229.0859 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +62.9899 10.658897 +76.0182 8.837518 +77.026 24.285385 +78.0336 3.909572 +78.9848 7.205337 +79.0175 3.8971 +104.013 100 +107.0123 4.66514 +166.0134 15.165796 +227.9957 66.032555 + +# SampleName = Norfloxacin +# InChI = InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +# InChIKey = OGJPXUAPXNRGGI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1405 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +70.0651 0.148497 +205.0767 0.1847 +219.093 0.973361 +228.1132 0.236741 +233.1086 8.530792 +256.1447 3.182216 +274.1358 0.710391 +276.151 61.308605 +282.1237 0.139701 +302.1303 79.608312 +320.1409 100 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +104.049 0.198069 +187.0854 0.110624 +204.1132 5.163351 +228.1133 21.964128 +246.1239 100 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +239.0673 100 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.138 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +147.1166 2.753519 +161.1325 100 +165.0903 3.675445 +189.1281 2.878337 +207.1375 16.08272 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +73.0648 5.460697 +77.0386 0.221634 +79.0542 0.341589 +93.0699 0.192517 +94.0653 0.628198 +95.073 0.379828 +99.0265 0.143995 +104.0495 0.425582 +105.0574 0.49767 +108.0808 0.346096 +111.0263 11.936795 +112.0341 0.659838 +113.0297 0.30357 +113.042 2.442057 +114.0373 0.432816 +120.0808 0.264928 +125.042 1.142966 +126.0373 13.341582 +127.0212 0.619645 +127.0451 0.508415 +127.0576 0.588265 +128.0529 1.90907 +129.037 1.265239 +132.081 0.534299 +133.0886 0.952923 +134.0966 0.565656 +135.1042 2.352914 +138.0373 14.310895 +139.0213 0.551584 +139.0448 0.139423 +140.0531 0.521773 +142.0319 0.2463 +149.0422 0.271015 +151.0577 1.498112 +152.0166 0.775901 +152.0529 2.043766 +153.0244 0.389081 +153.0606 0.837568 +153.0739 0.155643 +154.0322 14.721549 +155.04 0.483169 +156.048 0.526768 +160.0754 0.13315 +161.0834 0.148928 +163.0451 0.141258 +166.0686 8.827266 +167.0763 1.742954 +168.0842 23.295566 +178.0687 0.485866 +194.0635 2.372914 +196.0791 7.581839 +198.0946 0.940216 +200.0383 0.203101 +200.11 0.320786 +212.0741 2.307509 +240.0688 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +150.0563 100 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +104.0491 0.148962 +204.1134 21.981763 +228.1134 100 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +141.0113 100 +155.0274 0.338432 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +166.0694 0.786236 +198.0959 100 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9702 1.720493 +79.9573 3.094362 +120.96 8.817428 +320.0629 100 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +116.0135 3.042652 +117.0207 3.697299 +141.9922 11.843787 +144.0079 4.017504 +145.0154 4.22262 +157.0155 2.304095 +172.003 9.849471 +172.0267 5.985654 +173.0109 9.08164 +227.9313 7.55861 +255.9253 18.992867 +271.9205 17.299308 +282.9134 2.349309 +283.9204 8.296867 +287.9507 5.659333 +298.9292 11.803486 +299.9154 78.007489 +312.9474 5.763796 +313.9305 17.313644 +317.9258 100 +381.8223 8.237818 +441.8099 3.704517 +572.9008 2.46129 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +58.995 1.406103 +65.0387 1.201649 +67.0543 1.986882 +70.9949 1.044218 +73.0648 5.504614 +77.0386 2.279999 +79.0543 2.539387 +80.0494 1.101845 +82.0652 1.57279 +83.0492 0.968347 +85.0107 1.927068 +91.0543 4.963049 +93.0572 1.891859 +93.0699 3.475151 +94.0651 9.578183 +95.073 11.605289 +97.0106 7.542088 +98.0183 1.372914 +99.0263 4.676093 +104.0495 1.114636 +105.045 0.627669 +105.0574 3.196138 +105.07 2.529491 +106.0652 2.295584 +107.073 1.416942 +107.0856 1.397351 +108.0808 6.616052 +110.0186 0.763354 +111.0264 42.784099 +112.0215 2.567022 +112.0341 8.951221 +113.0294 2.807763 +113.0419 3.322029 +114.0374 1.564005 +115.054 1.82989 +117.0576 1.367966 +117.0699 4.184244 +118.0652 7.100697 +119.073 20.885475 +120.0808 7.579182 +121.0885 0.859691 +122.0965 2.496537 +123.0263 2.413295 +124.0215 5.195442 +124.034 3.325664 +124.0758 1.091242 +125.0295 12.034933 +125.042 22.994579 +126.0372 68.018688 +127.0212 2.394411 +127.045 6.926201 +127.0575 0.870092 +128.0528 6.797819 +132.0809 6.17621 +133.0886 12.814714 +134.0965 40.64736 +135.0263 9.74864 +135.1042 3.5145 +136.0214 1.456661 +137.0294 8.64225 +137.0422 1.212723 +138.0373 40.740129 +139.0451 3.055235 +139.0578 1.576425 +140.0529 4.73308 +148.1121 1.30778 +149.042 10.32124 +150.0373 15.317579 +150.0497 1.75789 +151.045 21.665155 +151.0573 1.467029 +152.0165 50.275697 +152.0529 100 +153.0366 0.693711 +153.0607 3.664828 +154.0688 0.949531 +162.0915 0.920011 +164.0534 2.114557 +166.0322 12.908088 +166.0685 46.641668 +167.0403 0.887326 +167.0762 1.992874 +168.048 1.300644 +168.0841 4.58807 +176.107 2.09803 +194.0636 3.441154 +208.0788 1.253452 + +# SampleName = Iopromide +# InChI = InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) +# InChIKey = DGAIEPBNLOQYER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03472800017334521 +# MSLevel = MS2 +# IonizedPrecursorMass = 791.877 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000001000001000100111001011010100100010011111100101010010001000011111001110101010111011111111111111000000000000000000000000000 +67.0176 12.242502 +77.0019 17.338165 +88.0182 21.72626 +89.026 59.283115 +101.0261 26.432743 +113.9973 19.183931 +116.0131 24.172487 +117.0208 67.616571 +128.0125 20.19448 +141.9921 43.913595 +144.0084 22.397881 +145.0156 21.094621 +152.9192 23.516638 +157.0153 13.524488 +172.0023 24.422281 +172.0263 13.191062 +173.0109 41.17099 +177.9152 28.611201 +188.0339 10.96932 +227.9313 37.964009 +243.9258 40.280386 +247.9213 17.272507 +255.925 45.91452 +271.9199 62.723385 +293.8981 25.62577 +299.9151 87.950804 +317.9261 100 +381.823 15.803818 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0032439999131383956 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.034 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +291.0331 100 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +73.0648 6.988584 +82.0652 3.883254 +83.049 0.341406 +91.0541 0.264466 +93.0699 0.651178 +94.0651 0.660721 +95.0729 1.434158 +97.0107 0.302836 +99.0264 1.089152 +106.0648 0.230608 +107.0858 0.326449 +108.0808 1.279364 +111.0263 17.255781 +112.0341 6.218601 +113.0294 1.411829 +113.0419 2.71568 +114.0373 1.151149 +117.0699 0.655731 +118.065 0.75811 +119.0729 1.50313 +120.0808 1.263045 +121.0887 0.513432 +122.0964 0.941096 +124.0342 1.042959 +125.0295 1.742063 +125.042 11.145449 +126.0372 17.276707 +126.0495 1.24143 +127.0211 2.831573 +127.0451 4.089389 +127.0576 1.203457 +128.0529 8.34289 +132.0808 0.765257 +133.0886 1.40709 +134.0965 22.311017 +135.0263 3.605076 +135.1043 3.750617 +136.0338 0.214421 +136.1121 1.098523 +137.0297 0.563583 +137.0416 0.381815 +138.0372 15.348402 +139.045 1.20167 +139.0576 0.714299 +140.0529 2.218885 +148.1122 0.729401 +149.042 3.972874 +150.0372 4.991399 +150.0498 15.855785 +151.0212 0.328527 +151.045 3.197796 +151.0576 4.043143 +152.0165 6.463491 +152.0529 75.45808 +153.0607 2.273589 +154.0319 0.556171 +154.0683 0.88753 +162.0915 1.309132 +163.0993 1.067551 +164.053 0.624216 +164.107 0.800134 +166.0686 100 +167.04 3.110254 +167.0763 37.958655 +168.0477 12.21942 +168.0842 53.417167 +169.0556 1.53119 +170.0632 0.790736 +176.107 6.431473 +180.0479 0.447729 +180.0845 0.376017 +192.0841 0.597824 +194.0634 11.76682 +206.0631 0.383932 +208.0788 1.350613 +209.0869 4.289634 +210.0949 47.148084 +224.074 1.091601 +226.0899 1.03924 +290.0511 5.728914 +290.0734 0.86352 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9702 18.716493 +79.9573 100 +93.973 3.689456 +120.9598 10.575756 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +166.0708 0.116019 +210.0947 0.175086 +290.0513 100 +322.0777 63.338613 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9702 6.919481 +79.9573 100 +93.9731 2.831134 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +76.0181 54.826447 +77.0259 39.342993 +104.013 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +227.9959 31.722345 +340.048 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +61.9791 0.259574 +68.0243 2.631766 +71.0603 1.694286 +79.0058 0.175524 +90.0105 0.228659 +96.0556 6.404161 +104.001 6.017558 +107.0372 0.212836 +124.087 19.158283 +132.0323 22.297834 +138.0774 0.302333 +146.0228 0.397492 +166.1087 4.377356 +174.0541 7.719377 +202.0854 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +227.0948 3.861276 +291.0551 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +134.0611 56.336091 +227.094 100 +291.0549 81.732681 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +121.0297 0.354118 +141.0113 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0647 0.691436 +149.0231 0.197931 +150.0266 0.138852 +162.0913 0.139982 +206.1543 0.118047 +208.0968 0.419327 +234.1487 1.764649 +248.128 100 +280.1543 60.723792 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03524400000287642 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +92.0255 13.154979 +94.0412 4.900919 +134.0611 83.844139 +184.0754 11.570943 +227.0939 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0648 2.444522 +144.0806 0.109979 +146.0964 0.789656 +148.1121 0.285815 +149.0232 0.112507 +162.0913 1.132421 +174.1277 0.261031 +176.1431 0.483594 +202.1224 0.501296 +204.1384 0.40591 +206.1539 0.276583 +208.0968 0.528503 +208.1696 0.104968 +220.1333 0.26863 +234.1487 0.510055 +248.1279 100 +280.1541 0.729447 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +56.0496 1.425061 +58.0288 1.851969 +65.0386 85.541231 +67.0292 4.348389 +68.0129 2.205758 +68.0368 1.060311 +79.0543 2.206022 +81.0446 3.569216 +84.0319 2.61391 +86.0233 1.631554 +92.0495 18.746846 +93.0334 6.142712 +93.0576 2.399298 +96.0558 4.181313 +99.0552 2.02731 +106.065 6.432261 +108.0444 52.285706 +109.0395 3.709565 +110.0348 13.471461 +110.0603 1.907212 +111.0557 1.610659 +124.0508 2.171176 +125.0584 13.637395 +126.0661 18.491351 +127.0505 4.471213 +134.06 47.334393 +140.0454 8.822093 +141.0532 7.287075 +154.0611 100 +155.0689 5.075719 +156.0767 25.682916 +157.0482 15.676603 +172.0501 2.349038 +172.0756 1.255581 +173.0584 23.43311 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0648 9.242601 +77.0386 4.549608 +79.0541 4.872769 +91.0541 67.875696 +92.0621 1.404787 +93.0572 1.381599 +93.0698 9.017891 +103.0542 11.933203 +104.062 9.37207 +105.0447 2.953952 +105.0698 9.580878 +106.0651 8.805329 +107.073 2.849982 +107.0856 1.878943 +108.0806 3.758158 +109.0648 0.806004 +115.0542 14.32353 +116.0497 0.82018 +116.0619 2.076617 +117.0573 9.590172 +117.0698 28.439161 +118.0651 27.555731 +119.0602 2.660849 +119.0729 31.662192 +119.0854 17.307236 +120.0806 9.239705 +128.062 3.515675 +129.0698 5.128968 +130.0651 42.590107 +131.0729 100 +132.0807 49.922119 +133.0885 24.802976 +134.06 2.809042 +134.0963 23.204393 +136.0754 0.702964 +142.0651 3.989025 +143.0732 1.819153 +144.0807 58.071206 +145.0885 16.268734 +146.0963 39.148043 +147.068 0.94048 +147.0918 0.507955 +147.1039 0.952148 +148.1119 16.557342 +155.0602 1.459935 +156.081 0.784331 +158.0964 3.86195 +159.1037 1.191368 +160.0752 1.264665 +160.1119 10.993245 +161.1196 0.614131 +162.0912 1.239752 +174.128 0.582287 +176.1432 1.253291 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +134.0981 0.465729 +135.0815 0.516387 +156.0815 0.566205 +158.0979 5.839828 +160.113 2.313379 +172.1132 4.258235 +174.1291 25.068945 +175.1005 0.519177 +204.1398 0.961426 +206.1555 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +134.0979 13.323959 +143.0738 12.27496 +144.0824 56.44846 +156.0825 13.559127 +158.0981 100 +160.1134 29.21596 +170.0979 15.266644 +172.1136 29.101013 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +68.0243 2.531597 +71.0604 1.582598 +79.0056 0.313966 +90.0106 0.341763 +96.0556 6.437162 +104.001 5.52041 +124.087 18.828248 +132.0324 21.962354 +138.0775 0.541903 +146.0233 0.200575 +166.1088 4.629448 +174.0542 7.481803 +202.0856 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +61.9791 2.513503 +68.0243 36.51534 +71.0604 22.279159 +79.0058 3.511115 +90.0106 2.437712 +96.0557 49.349834 +104.0011 61.153625 +107.0373 1.111758 +124.087 75.058805 +132.0324 100 +138.0774 3.488203 +146.0229 3.953208 +166.1088 18.08965 +174.0542 27.524974 +200.0706 0.855471 +202.0853 91.793759 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +71.0601 0.166308 +96.0558 0.466103 +104.0011 0.427965 +124.087 1.883889 +132.0324 1.270224 +166.1088 0.251382 +174.054 0.821176 +202.0857 100 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +65.0386 100 +92.0496 22.890045 +100.0087 27.066613 +101.0167 14.289557 +108.0446 27.744399 +134.06 50.446876 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +143.0746 36.320607 +144.0821 100 +158.098 97.167815 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +143.0744 43.460076 +144.0822 100 +158.0983 57.444724 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0648 21.883711 +91.0543 10.276523 +93.0698 6.355768 +103.0539 0.93465 +105.0699 2.503665 +106.0652 2.122563 +108.0808 1.868006 +117.0575 1.378863 +117.0698 8.586824 +118.0651 10.27414 +119.0729 4.816732 +119.0855 19.589694 +120.0808 5.31366 +129.0698 5.42509 +130.0652 3.346989 +130.0774 0.759464 +131.073 45.693768 +132.0807 19.464974 +133.0886 15.895968 +134.0603 6.609435 +134.0964 43.658145 +135.0805 1.259489 +135.1047 0.8818 +136.0755 1.007069 +136.1118 0.680286 +142.0651 1.390699 +144.0808 33.658738 +145.0887 10.719942 +146.0964 100 +147.1041 4.56268 +148.112 75.666706 +150.0265 0.667733 +158.0964 1.957166 +159.1043 5.23957 +160.0755 6.383204 +160.1121 17.260608 +161.1197 1.915564 +162.0913 18.190347 +171.1042 0.729259 +174.0911 3.131587 +174.1277 8.787877 +176.1433 36.963157 +202.1225 6.422789 +204.1379 2.442283 +220.1333 9.166927 +248.1279 47.396107 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +187.9334 0.243762 +204.9608 100 +261.0232 1.715061 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +107.0603 20.326597 +120.0442 16.371007 +135.0554 48.983861 +199.0171 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +54.0337 9.882411 +69.0083 4.54461 +69.9924 1.853887 +83.0365 2.751111 +92.9335 2.893325 +98.0474 3.574052 +104.9335 4.678154 +105.9287 3.438251 +106.9126 2.640666 +106.9491 12.203912 +118.949 3.818814 +131.9444 100 +133.96 15.085361 +143.9443 4.564383 +159.9392 1.780019 +161.9549 61.860431 +186.9501 16.393907 +187.9342 70.928214 +204.9607 43.111949 +206.9526 0.88422 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +161.9552 0.103482 +204.9608 100 +206.952 0.139672 +261.0232 1.517234 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9189 100 +202.9462 37.213509 +259.0088 9.346717 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +204.9608 100 +206.9561 0.165372 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +259.0089 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +65.0386 100 +79.0542 6.529537 +92.0495 22.459902 +93.0572 2.544617 +96.0556 23.243506 +106.0651 4.654292 +108.0444 36.388116 +110.0599 2.085449 +134.0599 14.954447 +168.0552 2.596236 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +141.0114 100 +155.0269 0.858678 +199.0167 4.958168 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +73.0649 3.536586 +82.0652 1.513456 +93.0694 0.107857 +111.0264 2.930319 +112.0342 1.675903 +113.0299 0.183709 +113.0421 0.275339 +125.0421 2.270841 +126.0374 1.9053 +127.0213 0.471822 +127.0449 0.780871 +127.0575 0.316025 +128.0529 2.113162 +129.0368 0.150716 +134.0966 2.270787 +135.0265 0.429499 +135.1045 0.410882 +136.1124 0.371412 +137.0425 0.138243 +138.0373 1.817448 +139.057 0.179097 +140.0533 0.288828 +149.0419 0.362241 +150.037 0.756335 +150.0499 6.570055 +151.0451 0.924794 +151.0577 1.010898 +152.053 12.498273 +153.0368 0.161253 +153.0607 0.240876 +155.0401 0.266912 +162.0916 0.420768 +163.0991 0.344263 +164.1071 0.622184 +165.0727 0.147895 +166.0687 43.426297 +167.0765 19.643326 +168.0479 4.371954 +168.0843 31.608547 +169.0563 0.446523 +170.0638 0.972966 +176.1071 2.697057 +192.0842 0.401067 +194.0636 3.142683 +195.9565 0.227397 +206.064 0.204173 +208.0796 0.518804 +209.0871 11.971201 +210.0951 100 +224.0742 0.243825 +226.0896 2.694472 +250.02 0.290966 +272.0414 0.667494 +290.0518 73.791536 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +96.0555 0.396346 +104.0011 0.34719 +124.0869 1.822242 +132.0323 1.398585 +166.1087 0.264143 +174.0543 0.684808 +202.0854 100 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +141.0112 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +65.0386 100 +79.0542 3.452873 +92.0496 16.275642 +93.0335 7.176241 +94.0652 5.495472 +96.0556 31.408311 +106.0653 5.483976 +108.0444 53.957056 +110.0601 4.812371 +134.06 62.724327 +185.0818 7.086183 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +210.0974 0.139102 +290.0516 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +61.9791 2.974178 +68.0243 34.099055 +71.0604 21.049484 +79.0058 3.586102 +90.0105 2.265566 +96.0557 47.823979 +104.0011 59.321508 +107.0373 0.641723 +110.0463 0.413192 +124.087 75.946772 +132.0324 98.209011 +138.0774 3.331249 +146.0229 3.245598 +166.1087 20.707847 +174.0541 28.613169 +200.07 0.975476 +202.0855 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +71.0602 0.141692 +202.0855 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +61.9792 6.90768 +68.0243 73.458773 +71.0604 37.305639 +79.0058 4.594506 +90.0105 3.368725 +96.0557 57.758581 +104.0011 100 +107.0369 0.725953 +110.0463 0.781452 +124.087 39.208536 +132.0324 57.335117 +138.0774 3.783547 +146.0229 4.522019 +166.1088 8.261061 +174.0541 11.232064 +202.0854 12.924723 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0648 0.836184 +150.0275 0.120418 +162.0916 0.128841 +206.1538 0.16474 +208.0968 0.369849 +234.1489 2.017983 +248.128 100 +280.1543 62.366213 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +158.0978 1.549803 +172.1131 1.149949 +174.1291 6.507872 +206.1555 100 +278.1402 13.011799 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +68.0243 1.800746 +90.0105 0.167375 +96.0556 6.881703 +104.001 2.706051 +107.037 0.527997 +124.087 77.976711 +132.0323 49.455314 +138.0774 0.410909 +146.0229 0.43745 +166.1087 11.656898 +174.0542 34.140128 +202.0854 100 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +100.0091 7.314475 +101.0167 9.567797 +108.0443 33.975957 +134.06 100 +162.0665 10.531406 +198.022 26.560187 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +54.0338 4.847832 +69.0084 2.245416 +69.9923 1.676544 +83.0365 1.20459 +97.0394 1.040393 +98.0475 3.011425 +104.9336 0.836055 +106.9127 0.862193 +106.9491 4.072388 +118.9491 1.387024 +131.9444 40.950156 +133.96 11.621387 +143.9443 2.283857 +159.9393 1.554055 +161.9549 66.019569 +186.9501 18.732238 +187.9342 78.748028 +204.9607 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0647 16.254151 +77.0386 1.089197 +79.0541 1.915285 +91.0542 35.428709 +93.0698 8.898845 +103.0542 5.402795 +104.0621 3.68121 +105.0698 6.654281 +106.0651 6.977538 +107.0729 1.978405 +107.0854 1.743931 +108.0807 4.09769 +109.0645 1.002983 +115.0543 5.041093 +116.0624 1.287862 +117.0573 5.488888 +117.0699 24.769498 +118.0651 20.905233 +119.0729 16.619874 +119.0855 26.059112 +120.0808 8.407483 +128.0619 1.345853 +129.0699 6.466407 +130.0651 14.038935 +130.0776 1.329263 +131.0729 100 +132.0807 41.091485 +133.0885 33.554594 +134.0599 5.979838 +134.0964 51.682619 +135.0807 1.403879 +135.1043 0.760442 +136.0756 1.622382 +142.0651 3.886001 +144.0807 58.685759 +145.0885 17.042094 +146.0964 81.308376 +147.0675 0.980826 +147.0915 1.282656 +147.1041 2.73157 +148.112 52.31176 +158.0965 2.871376 +159.104 4.140303 +160.0755 2.98906 +160.1121 19.523099 +161.1198 1.577629 +162.0913 8.271964 +172.1123 0.55383 +174.0913 1.788778 +174.1276 2.827002 +176.1433 12.155181 +184.1114 0.698155 +187.0992 0.972639 +202.1225 2.40785 +220.1332 1.253351 +248.1283 2.787989 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +143.0743 24.108858 +144.0819 100 +158.0915 11.881767 +158.0978 52.786552 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0648 17.844829 +77.0387 1.12423 +79.0542 2.963497 +91.0542 41.348949 +92.0617 0.815342 +93.0577 0.844339 +93.0698 10.78204 +103.0544 5.388852 +104.0622 4.443145 +105.0699 7.784671 +106.0652 6.254109 +107.0731 2.222029 +107.0856 1.687175 +108.0806 4.488255 +115.0543 6.324964 +117.0574 5.076469 +117.0699 28.574537 +118.0651 24.154374 +119.073 19.866651 +119.0855 28.763952 +120.0806 10.185301 +128.062 1.611083 +129.0699 8.201235 +130.0652 17.446441 +130.0774 0.992682 +131.0729 100 +132.0807 41.52884 +133.0886 34.965857 +134.0603 5.674094 +134.0964 47.742607 +135.0805 1.446782 +136.0753 1.186029 +142.0651 3.837548 +144.0808 57.612784 +145.0887 17.927306 +146.0964 81.540228 +147.0916 1.317557 +147.1045 3.177154 +148.112 49.675532 +155.0608 1.058173 +158.0965 2.612339 +159.1045 4.644067 +160.0755 3.817097 +160.112 22.225516 +161.1206 1.896849 +162.0914 7.817884 +174.092 1.812573 +174.1272 2.530302 +176.1433 12.37309 +202.1228 1.990331 +248.1283 3.612156 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +101.0168 3.270617 +108.0443 5.16316 +134.06 7.070008 +198.0218 100 +232.0536 6.557894 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007212000014078512 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0169 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +296.0161 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0648 22.632944 +91.0542 9.081259 +93.0698 6.150588 +103.0542 0.88418 +105.0698 1.979716 +106.0652 1.970791 +107.0729 0.594966 +107.0856 0.78843 +108.0808 1.601089 +117.0574 0.878031 +117.0699 7.928848 +118.0651 9.872031 +119.0729 4.49288 +119.0855 18.876914 +120.0807 4.364891 +129.0699 4.863991 +130.065 2.993671 +130.0776 0.680267 +131.0729 48.186055 +132.0808 20.136622 +133.0885 16.407321 +134.06 6.181044 +134.0964 42.412954 +135.0806 1.659727 +135.1045 0.787735 +136.0756 0.804101 +142.0651 1.216759 +144.0808 34.136478 +145.0886 11.897295 +146.0964 100 +147.0914 0.985115 +147.1041 4.925466 +148.112 73.328094 +149.0226 0.53573 +150.0268 0.702019 +158.0965 1.832659 +159.1043 3.936081 +160.0756 6.111207 +160.112 16.485705 +161.1202 1.283742 +162.0913 16.562619 +163.0757 0.574921 +172.1128 0.666737 +174.0912 2.49165 +174.1276 8.153129 +176.1433 38.882839 +184.1121 1.186924 +187.0994 0.686184 +202.1226 7.472015 +204.138 3.060996 +220.1331 8.37705 +248.128 50.297742 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +141.0113 96.525198 +155.0271 3.397043 +199.0168 100 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +101.0163 9.84509 +108.0445 27.507634 +134.0601 32.688096 +162.0668 12.440516 +198.0216 83.707775 +298.0311 100 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +105.0346 0.910595 +121.0291 1.654202 +141.0113 100 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +105.0344 4.503383 +121.0294 5.477729 +141.0113 100 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040787999978419975 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0315 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +298.0313 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +174.129 0.496722 +206.1556 100 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +57.0447 1.214652 +58.029 0.740291 +65.0386 80.914179 +67.0291 5.217204 +69.0447 2.244606 +72.0446 1.296201 +79.0542 3.057324 +81.0448 3.731087 +82.0288 1.70467 +84.0319 3.105699 +85.0395 2.229131 +86.0238 1.161965 +92.0495 14.252535 +93.0335 6.345906 +93.0573 3.065447 +94.065 1.027594 +95.0242 0.932522 +95.0478 1.078738 +96.0555 3.179261 +97.0636 2.35901 +98.0477 1.136462 +98.0711 1.654252 +99.019 1.736799 +99.0554 3.606109 +106.0652 5.998836 +108.0444 52.489524 +109.0397 3.701816 +110.0349 13.700845 +110.0601 1.631063 +111.0189 1.669364 +111.0555 1.694232 +116.0499 1.026323 +124.0505 2.835187 +125.0584 13.230931 +126.0662 17.529999 +127.0379 1.048151 +127.0502 4.531279 +134.06 48.1026 +139.0375 1.080235 +140.0454 6.512906 +141.0532 8.662712 +145.0627 1.033085 +154.0611 100 +155.0689 5.865055 +156.0767 26.297176 +157.0482 14.674663 +162.0665 1.198633 +164.0705 3.018387 +172.0504 2.580875 +172.0749 1.592126 +173.0584 21.927633 +173.0816 1.122167 +230.0803 1.669954 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +70.9959 73.16537 +98.0069 100 +148.0223 96.241364 +150.0387 45.325861 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +98.0066 100 +148.0223 33.851513 +150.0382 65.147873 +152.0542 31.751185 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03538800001479103 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0769 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +122.0364 10.872853 +134.0611 13.362495 +196.0729 17.443118 +351.0752 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +134.0969 7.81828 +144.082 26.583915 +156.0815 9.914495 +158.0979 100 +160.1135 55.845222 +170.0977 12.984363 +172.1137 43.308319 +174.129 87.594442 +175.0995 6.382493 +204.1392 5.102949 +206.1551 76.386102 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +70.9963 26.18441 +97.0118 30.051002 +98.0068 100 +148.0222 17.843628 +150.038 51.369149 +152.0539 31.377194 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +97.0114 19.300501 +98.0068 70.935797 +122.0065 12.170027 +124.0224 14.059541 +148.0229 23.655342 +150.038 47.31724 +152.0537 78.470907 +162.0382 12.593966 +166.0692 100 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +141.0113 95.153462 +155.0268 2.215263 +199.0168 100 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9702 22.069684 +79.9573 100 +93.9729 3.501244 +120.96 7.684956 + +# SampleName = N4-Acetylsulfathiazole +# InChI = InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) +# InChIKey = KXNXWINFSDKMHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007212000014078512 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0169 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100011001010000100010101100001000100010100001011110111000110101110100101010101100001111111111000000000000000000000000000 +198.0233 100 +296.0176 66.377623 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +73.0649 0.535201 +150.0497 0.161692 +152.0525 0.127409 +166.0686 1.221059 +167.0765 0.369939 +168.0842 1.9494 +170.0637 0.174481 +209.087 1.266056 +210.095 16.37168 +226.0899 0.237308 +250.0205 0.373202 +290.0514 100 +322.0793 1.049787 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +132.033 13.245316 +133.0408 7.582989 +145.0662 0.38851 +147.0817 2.202526 +175.088 78.462511 +195.9947 0.488888 +197.0029 100 +239.0498 4.101171 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +143.0744 27.712882 +144.0819 100 +156.0819 12.206684 +158.0977 90.885727 +172.1137 17.505692 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9189 89.272076 +202.9463 100 +259.0087 99.310556 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04747199997723328 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0561 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +107.0374 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +62.99 12.544399 +76.018 29.780235 +77.026 30.262081 +78.0336 6.920432 +78.9848 11.045646 +104.013 100 +107.0127 6.280582 +154.9795 14.734757 +166.0133 8.986137 +227.9968 5.39817 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +73.0648 0.524391 +128.053 0.115866 +150.0497 0.154197 +151.0575 0.105407 +152.0529 0.113488 +166.0685 1.057619 +167.0764 0.333144 +168.0842 1.769796 +170.0635 0.12283 +209.087 1.208138 +210.095 16.597337 +226.0896 0.263709 +250.0203 0.342245 +290.0514 100 +322.0771 0.738446 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +73.0648 4.047129 +82.0651 1.407766 +95.0728 0.112463 +111.0263 3.135609 +112.0341 1.553663 +113.0292 0.197168 +113.0418 0.326528 +114.0369 0.181834 +122.0967 0.120622 +124.034 0.105991 +125.0419 2.456038 +126.0372 2.020332 +127.0212 0.657339 +127.0451 0.82102 +127.0576 0.312941 +128.0528 2.276392 +134.0964 2.385431 +135.0263 0.520016 +135.1041 0.428045 +136.112 0.412941 +138.0372 2.026738 +139.0578 0.161303 +140.0528 0.380683 +149.0421 0.252735 +150.0371 1.154348 +150.0497 6.372683 +151.045 0.961897 +151.0576 1.286586 +152.0528 13.819489 +153.0371 0.136094 +153.0603 0.183765 +154.0678 0.10856 +155.04 0.348721 +162.022 0.144412 +162.0913 0.446073 +163.0992 0.371019 +164.107 0.605891 +165.073 0.115031 +166.0686 44.967572 +167.0763 20.898292 +168.0476 4.241892 +168.0842 33.167686 +169.0557 0.357143 +170.0633 0.962206 +176.107 2.750715 +177.1153 0.12873 +180.0481 0.12352 +180.0844 0.242204 +192.0838 0.292916 +194.0633 3.009186 +195.9577 0.162807 +200.1106 0.157952 +206.0633 0.228276 +208.0789 0.6071 +209.087 12.215606 +210.0947 100 +226.0896 2.590509 +250.0202 0.430798 +272.0411 0.564823 +290.0516 75.651686 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +290.0514 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +208.0974 0.125222 +234.149 1.730588 +248.128 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +204.9609 100 +261.0234 44.660894 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9189 2.912372 +159.9407 0.853641 +202.9466 100 +259.0077 0.100274 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +320.0631 100 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +93.0335 0.266873 +108.0444 2.095515 +118.0652 1.323433 +124.0869 7.946241 +134.06 4.066142 +136.0757 1.59262 +150.055 0.750452 +156.0114 0.412337 +162.0662 1.359756 +186.0332 15.062477 +198.0219 7.540295 +204.0437 5.557386 +255.1239 5.225878 +321.1019 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +68.0242 2.316708 +71.0601 0.607035 +90.0105 0.551217 +96.0557 8.851409 +104.0011 4.449072 +107.0373 0.60769 +124.087 100 +132.0325 60.13311 +138.0781 1.221388 +146.0232 0.646607 +166.1089 14.936383 +174.0542 42.020607 +202.0856 98.734932 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9702 27.015657 +79.9573 100 +120.9601 93.459516 +166.0697 7.664655 +320.0626 55.345675 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035372000013467186 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +134.0611 100 +164.0824 6.068974 +205.0151 4.428102 +255.125 9.430217 +319.0861 95.558355 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9702 17.410844 +79.9573 100 +93.9729 4.728683 +120.9604 3.970363 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9702 0.452427 +120.9601 100 +127.0223 0.191259 +166.0694 3.746654 +192.0337 0.559905 +198.0955 1.394414 +224.0747 2.327956 +229.9954 0.268958 +246.9983 0.308774 +248.0055 3.194785 +256.1007 0.760076 +288.0367 7.757254 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +141.0114 100 +155.0272 11.01702 +199.0165 0.502848 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +58.9949 0.971612 +65.0386 0.331883 +67.0541 0.60973 +73.0648 6.244593 +77.0386 0.586265 +79.0543 1.459872 +80.0494 0.327041 +81.0571 0.317066 +82.0651 1.995501 +83.0492 1.027024 +85.0105 0.734467 +91.0543 1.823536 +93.07 1.672706 +94.0652 2.983862 +95.073 5.264059 +97.0108 2.609303 +98.0187 0.308775 +99.0264 2.263341 +105.0574 0.465144 +105.0701 1.2447 +106.065 0.813999 +107.0734 0.406846 +107.0857 0.644778 +108.0807 2.717772 +111.0263 28.833867 +112.0214 1.176461 +112.0341 8.863746 +113.0293 2.896395 +113.0421 3.48237 +114.0373 1.746707 +115.0537 0.351053 +117.0699 2.0602 +118.065 2.430472 +119.073 6.11076 +120.0808 4.14306 +121.089 0.743372 +122.0965 1.837623 +123.0262 0.659869 +124.0217 0.863217 +124.0342 2.46591 +125.0294 6.933615 +125.042 18.522097 +126.0372 40.956412 +127.0213 3.689019 +127.045 6.854332 +127.0575 0.943869 +128.0529 8.538952 +132.0808 2.606169 +133.0887 7.42345 +134.0965 38.832708 +135.0264 7.533719 +135.1042 5.192628 +136.034 0.334851 +137.0294 2.69104 +137.0426 0.717876 +138.0373 29.20821 +139.0451 2.551959 +139.058 0.931647 +140.0529 3.312279 +148.1125 1.208673 +149.042 7.481432 +150.0373 8.484104 +150.0497 7.073426 +151.0205 0.670159 +151.0451 8.376232 +151.058 2.979343 +152.0165 25.491879 +152.0529 100 +153.0609 3.629196 +154.0683 1.388988 +162.0913 1.150782 +163.0998 0.417758 +164.052 0.733945 +164.107 0.333317 +166.0318 7.687583 +166.0686 72.970441 +167.0397 1.531668 +167.0764 11.869216 +168.0476 5.449432 +168.0842 19.436307 +169.0556 0.530157 +176.107 3.818125 +180.084 0.354278 +192.0839 0.424043 +194.0635 8.151127 +195.9564 0.471221 +208.0791 1.453239 +210.0947 4.544202 +290.0611 1.843834 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +141.0114 100 +155.0269 0.884781 +199.0169 5.576684 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +124.0874 0.190877 +202.0855 100 + +# SampleName = N4-Acetylsulfadiazine +# InChI = InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) +# InChIKey = NJIZUWGMNCUKGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0703 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110100101110101100001111111111000000000000000000000000000 +93.0334 0.94867 +96.0557 7.777229 +108.0444 8.79983 +118.0652 0.867021 +134.06 16.342689 +136.0757 18.660852 +150.0551 2.745702 +156.0119 1.356988 +158.002 5.488912 +162.0662 5.158116 +198.0219 33.41184 +227.0926 12.190663 +293.0703 100 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.087 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +92.0507 36.476738 +106.0411 100 +122.0727 41.218666 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +58.995 3.546863 +65.0387 3.037668 +67.0542 7.116895 +70.9949 2.286241 +73.0648 7.794971 +76.9788 3.901248 +77.0385 6.893559 +78.0463 2.476332 +79.0543 4.45408 +82.0651 1.272211 +85.0107 2.105919 +91.0542 3.302347 +93.0575 3.776686 +93.0699 4.755662 +94.0651 14.823544 +95.0729 24.217148 +97.0107 5.467803 +99.0263 7.138461 +101.0422 2.2456 +104.0494 2.828779 +105.0448 1.552573 +105.0573 6.417391 +106.0649 2.507283 +107.0851 1.007879 +108.0807 4.745773 +109.0109 1.332411 +110.0186 2.041497 +111.0263 100 +112.0216 1.233212 +112.034 10.71931 +113.0292 1.968561 +113.0419 6.307463 +117.0573 2.906174 +117.0699 2.589118 +118.0653 3.85599 +118.0776 1.187924 +119.0727 4.388719 +120.0807 13.812758 +122.0965 2.573514 +123.0265 2.651265 +124.0217 5.590595 +124.034 5.996418 +125.0291 4.929566 +125.0419 10.402659 +126.0371 92.717586 +127.0213 2.226397 +127.045 5.966813 +128.0528 18.929914 +129.0371 2.238194 +134.0964 9.630813 +135.0263 2.814738 +135.1041 12.808627 +136.0214 5.522139 +136.0347 1.423353 +137.0292 11.799937 +138.0371 46.758565 +139.0446 1.184394 +140.0528 4.023081 +150.0371 16.480666 +151.0448 4.917868 +151.0573 6.110924 +152.0164 31.497703 +152.0528 45.786303 +153.0241 19.879779 +153.0606 10.273113 +154.0318 4.564443 +154.0686 3.344243 +166.0318 5.8043 +166.0684 4.105786 +167.0764 2.701122 +168.0841 30.576109 +186.0145 2.36592 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +89.0033 37.989124 +124.9799 78.807863 +160.9567 100 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +212.0846 0.197508 +252.1154 100 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +89.0033 44.107572 +124.9798 90.759148 +160.9565 100 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +160.9569 100 +174.973 0.926673 +218.9622 23.019669 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0444 100 +168.0212 0.705178 +213.0786 0.967923 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +89.0034 6.628707 +124.9799 30.419433 +160.9568 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9188 100 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +176.1434 0.285998 +252.1152 69.652952 +284.1415 100 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +89.0033 4.071424 +124.9799 31.498116 +160.9565 100 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +124.9799 0.97002 +160.9567 100 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.9788 0.303127 +132.081 0.137202 +134.0966 100 +210.0681 2.303777 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +80.0494 12.100704 +92.0492 16.211492 +107.0603 100 +120.0441 29.589195 +135.055 15.819489 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0445 32.269322 +140.0263 0.213723 +168.0209 0.672981 +213.0793 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +54.0338 4.45059 +69.0084 2.530101 +69.9924 1.856188 +83.0368 1.326751 +92.9335 1.122235 +97.04 0.64562 +98.0475 3.081537 +104.9338 1.531437 +105.9286 0.583851 +106.9492 3.607143 +108.0319 0.445363 +116.9336 0.819892 +118.9493 1.626288 +119.9442 0.764196 +131.9444 37.455654 +133.96 10.319325 +143.9438 1.687817 +159.9395 1.29933 +161.955 65.396051 +186.9502 20.518449 +187.9343 79.796843 +204.9608 100 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +58.9949 3.095635 +65.0386 2.723726 +67.0542 6.904025 +70.995 1.267691 +73.0648 6.213324 +76.9788 3.793166 +77.0386 6.054302 +78.0464 3.070716 +79.0542 3.486633 +82.0651 1.495878 +85.0106 1.994808 +91.0542 3.089455 +93.0572 2.956779 +93.0699 3.435143 +94.0651 12.841513 +95.0729 20.158578 +97.0106 5.522622 +99.0263 6.844392 +101.0419 2.045597 +104.0493 2.513904 +105.0448 1.509163 +105.0573 5.55541 +106.0651 2.759391 +107.0855 1.085227 +108.0807 5.325509 +109.0107 0.683371 +110.0184 1.793755 +111.0263 100 +112.0215 1.620923 +112.0341 8.93057 +113.0293 2.886187 +113.0419 8.620321 +117.0572 2.410663 +117.0698 2.61368 +118.0652 4.060408 +119.0729 2.97119 +120.0807 13.632604 +122.0966 0.679693 +123.0263 2.405333 +124.0214 5.245661 +124.0341 4.063673 +125.0293 5.370268 +125.0419 9.612877 +126.0372 92.696183 +127.0212 2.062247 +127.045 6.626989 +127.0575 2.459537 +128.0528 18.045505 +129.0368 2.773301 +133.0886 0.949987 +134.0964 9.66573 +135.0262 1.31464 +135.1042 9.882958 +136.0215 4.799021 +136.0339 1.024168 +137.0293 13.364174 +138.0372 49.338996 +139.045 1.202191 +139.0576 1.300817 +140.0527 3.772338 +144.9874 0.675665 +149.0419 0.723739 +150.0372 15.052336 +151.0449 3.761367 +151.0576 4.910931 +152.0164 26.468513 +152.0528 42.945122 +153.0242 16.496912 +153.0606 8.951999 +154.032 4.20164 +154.0685 3.006917 +158.0367 0.95753 +166.0319 4.694553 +166.0685 3.419694 +167.0762 1.770637 +168.0841 27.581261 +171.9982 0.700884 +186.0137 3.982598 +244.0556 1.168178 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0648 2.27026 +91.0544 0.198937 +134.0963 0.653253 +146.0963 0.880983 +158.0963 0.752938 +160.1119 1.039972 +162.091 0.252809 +176.1434 30.148071 +184.0526 1.178413 +194.0731 1.284195 +212.0837 2.318502 +252.115 100 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0648 4.510637 +76.979 1.240521 +91.0541 1.037635 +108.0809 1.000038 +117.0699 1.262243 +119.0854 2.364609 +120.0807 1.441226 +131.0726 1.122524 +132.0806 1.188357 +133.0887 4.849317 +134.0964 13.387344 +135.0805 0.728986 +143.0727 0.745554 +144.0804 1.204668 +145.0887 1.882182 +146.0964 9.226082 +147.1042 1.206719 +148.112 2.555671 +158.0964 4.562313 +159.1043 2.537001 +160.112 7.096647 +162.0915 1.764057 +174.1276 1.335205 +176.1434 100 +184.0523 7.078105 +188.1078 0.593576 +194.0732 3.20854 +212.0838 4.645278 +252.1148 49.548298 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0649 5.486959 +76.9788 1.250591 +91.0544 1.503042 +108.0807 1.016561 +109.065 0.565662 +117.0695 1.092991 +118.0654 0.605427 +119.0857 2.645118 +120.0806 1.661476 +130.0651 1.043993 +131.0729 1.120058 +132.0809 1.437321 +133.0887 4.898328 +134.0965 16.338215 +135.0815 0.808646 +136.1123 0.663481 +144.0811 1.22155 +145.0889 1.987928 +146.0965 8.885815 +148.0756 0.760131 +148.1122 2.356326 +158.0964 5.907325 +159.1042 2.574497 +160.1121 9.407687 +162.0915 1.865324 +174.1279 1.602281 +176.1436 100 +184.0525 7.798559 +194.073 3.267766 +212.0838 5.644413 +252.1149 51.950927 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +56.013 0.323556 +72.0444 100 +77.0385 0.544713 +104.0494 0.944669 +113.0152 0.814347 +125.0151 1.394827 +133.0516 0.543721 +140.0261 12.305955 +153.0216 0.703335 +168.0206 1.121773 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0444 100 +140.0261 4.802115 +168.021 5.654541 +213.0783 26.301868 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0648 0.841105 +176.1435 2.011787 +212.0836 1.727435 +252.1151 100 +284.1413 4.138357 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +56.0131 0.232464 +72.0444 100 +140.0261 4.948449 +168.0211 5.469579 +213.0788 29.024644 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +227.9959 100 +340.0479 4.915805 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0443 4.716262 +213.0791 100 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0444 32.92146 +140.0262 0.393867 +168.0211 0.858849 +213.0791 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9188 4.255602 +202.9462 13.641006 +259.0089 100 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +56.0131 0.234126 +72.0445 100 +77.0386 0.296383 +104.0494 0.802806 +113.0155 1.039456 +125.0153 1.530261 +133.052 0.203092 +140.0262 12.257935 +153.0215 1.085582 +168.0211 0.972334 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0647 10.978711 +76.9791 5.047513 +79.0545 7.790932 +91.0543 72.289124 +93.0573 5.344027 +93.07 11.13416 +103.0541 8.60578 +104.0624 4.811617 +105.0699 9.024659 +106.0654 4.693361 +107.0732 6.776662 +107.086 4.440821 +108.0808 38.99134 +109.0649 10.661649 +115.0542 16.088794 +117.07 38.935756 +118.0653 16.865729 +119.073 34.068042 +119.0856 24.287098 +120.0809 33.300148 +130.0652 14.367967 +131.073 30.377238 +132.0808 43.340926 +133.0887 94.746078 +134.0965 100 +136.1119 4.572947 +143.073 24.412957 +144.0809 34.796381 +145.0887 30.042607 +146.0965 67.451513 +147.1042 5.198647 +148.1119 12.988654 +158.0964 24.120142 +159.1042 16.047594 +160.1122 44.911852 +162.0917 8.202414 +176.1435 48.356692 +184.0526 13.32945 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +252.115 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0032439999131383956 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.034 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +291.0332 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0032439999131383956 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.034 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +215.0342 100 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.9785 0.671968 +132.0806 0.122308 +134.0966 10.143038 +210.0686 100 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +134.0965 100 +210.0681 31.964088 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0105 10.215701 +134.0963 1.57507 +144.0811 1.196251 +145.1011 3.424118 +146.0965 4.25146 +147.1044 5.205611 +148.112 4.276648 +160.1121 2.218989 +161.12 3.816275 +162.1278 100 +163.1118 21.632979 +172.1122 1.10297 +173.0833 1.146369 +174.0909 1.833191 +206.0731 5.058402 +208.0888 5.687539 +210.0679 1.707744 +220.0888 9.77391 +224.0837 4.419108 +238.0992 42.037541 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9189 85.627133 +202.9462 100 +259.0088 93.998647 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9189 100 +202.9459 7.333569 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +175.0877 2.474583 +197.0023 1.411231 +239.0498 100 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024588000030689727 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9767 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +202.9657 100 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024588000030689727 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9767 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +202.9661 100 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +150.9468 0.771218 +174.9723 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005024000017783692 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.0951 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +67.0542 0.659403 +73.0648 15.783379 +77.0386 1.228307 +79.0542 2.832482 +85.0105 0.672283 +91.0543 0.579402 +92.0496 0.794029 +93.0572 0.644779 +93.0699 1.101965 +94.0652 6.463392 +95.073 4.306105 +97.0107 1.613208 +99.0263 2.221076 +101.0419 0.573698 +104.0496 2.715039 +105.0448 0.656754 +105.0573 7.854362 +105.0695 0.529189 +107.0857 0.720549 +108.0807 1.477483 +111.0263 65.716382 +112.0216 0.595995 +112.0341 6.573862 +113.0294 2.123154 +113.042 11.141066 +114.0369 1.021107 +117.0701 0.848229 +118.0648 0.357591 +119.0729 0.868176 +120.0443 3.1525 +120.0809 4.143496 +121.0522 1.086935 +122.0965 0.796834 +123.0138 1.466229 +124.0216 0.376194 +124.034 1.665257 +125.0419 6.756247 +126.0372 100 +127.0211 3.852153 +127.045 3.422909 +127.0575 1.810016 +128.0529 5.424158 +129.0368 3.500025 +132.0808 3.296598 +133.0886 7.871187 +134.0965 3.255021 +135.1043 10.861933 +136.0216 2.217785 +136.0346 0.449674 +137.0295 1.235391 +138.0372 55.205707 +139.0088 0.66728 +139.0212 1.651148 +139.045 0.560144 +139.0575 0.878156 +140.0528 2.746567 +149.0419 1.668897 +150.0375 0.659574 +151.0451 2.768509 +151.0576 4.944268 +152.0165 3.915008 +152.0528 13.136373 +153.0242 3.04345 +153.0607 6.026334 +154.0321 43.529459 +155.04 1.68677 +156.0477 0.792203 +160.0757 0.727648 +161.0827 0.758639 +163.0452 0.440243 +166.0685 14.482697 +167.0764 5.587939 +168.0841 39.596187 +178.0689 0.776124 +194.0634 3.469444 +196.0789 6.370851 +198.0951 0.384236 +200.0376 0.47942 +212.0741 2.478436 +240.0689 34.666622 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +160.9566 100 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.9789 0.695834 +79.0543 0.55779 +103.0541 0.377569 +105.0699 12.319907 +106.0778 0.34387 +107.0857 0.548632 +117.0572 0.219696 +119.0731 0.286252 +132.0807 0.382196 +133.0761 0.621615 +134.0965 100 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +160.9569 100 +218.962 0.419836 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +95.0603 0.838803 +107.0603 0.633968 +108.0445 3.883538 +116.0577 0.169902 +118.0652 9.42229 +122.0713 2.36824 +124.0869 6.807754 +134.06 5.619407 +136.0758 4.559022 +150.0547 0.786344 +156.0112 0.536547 +162.0662 0.532991 +186.0334 100 +198.022 27.224354 +204.0438 16.374977 +241.1451 0.96251 +255.1239 14.220788 +279.0906 1.326722 +303.0912 2.57539 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +160.9569 100 +174.9725 2.21751 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +120.0448 3.427632 +135.0549 5.097264 +199.0171 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +92.0493 12.271177 +107.0604 100 +120.0444 51.054231 +135.0554 65.650587 +199.0171 17.559503 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0032439999131383956 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.034 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +215.0341 40.805952 +291.0335 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9188 3.294294 +202.9462 11.414994 +259.0089 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +132.0329 22.787129 +133.0408 10.781581 +175.0878 39.510256 +195.9957 2.803989 +197.0027 32.888209 +239.0496 100 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +65.0386 41.795805 +68.0495 2.133691 +79.0541 0.57706 +81.0447 2.902229 +92.0495 6.60615 +93.0335 6.455504 +93.0573 2.851734 +94.0651 2.322692 +95.0603 9.435246 +96.0682 6.480751 +106.0652 1.280782 +107.0601 1.368876 +108.0444 42.070932 +122.0714 7.39001 +123.0791 33.078193 +124.087 61.277101 +125.0708 3.634856 +134.0601 100 +136.0757 3.229802 +150.0556 0.757317 +156.0116 4.56413 +162.0659 3.504601 +186.0334 19.69725 +196.0874 0.827579 +198.022 2.956906 +204.0436 7.692993 +212.1055 3.545499 +213.1135 10.980098 +214.0983 2.811362 +255.1241 15.962832 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +54.0337 0.574344 +69.0082 0.196238 +69.9923 0.209705 +98.0476 0.507925 +106.9487 0.312774 +118.9489 0.22413 +131.9443 4.528181 +133.9598 1.554644 +143.9444 0.278673 +159.9394 0.310061 +161.9549 21.593718 +186.9501 6.56302 +187.9342 30.318654 +204.9607 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9189 100 +202.9458 6.385031 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9189 100 +202.9461 31.488366 +259.008 7.788163 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0648 9.81516 +76.9789 3.283111 +91.0543 14.568869 +93.0698 1.286374 +103.0545 2.121345 +105.0695 1.889974 +107.0858 2.343209 +108.0807 8.618131 +109.0645 3.287708 +117.0698 11.376936 +118.0653 3.146189 +119.0731 7.289987 +119.0855 12.448265 +120.0807 12.338775 +130.0648 5.555988 +131.0728 6.476135 +132.0807 8.721621 +133.0886 32.251393 +134.0964 64.16056 +135.0805 2.186883 +136.1125 1.86792 +143.0727 5.919527 +144.0807 10.10377 +145.0885 9.884634 +146.0965 26.559613 +147.0674 1.438842 +147.1044 3.422759 +148.0755 2.217431 +148.112 8.202497 +158.0966 16.259656 +159.1042 9.006257 +160.112 24.641117 +161.1203 2.046884 +162.0913 4.833509 +166.0417 1.858217 +174.128 3.145839 +176.1434 100 +184.0523 15.299688 +188.1078 1.792173 +194.0728 3.477427 +202.1217 1.333911 +212.0832 3.59245 +252.1157 14.034822 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +89.0032 1.045473 +124.98 7.245764 +160.9568 100 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +58.9949 2.390792 +65.0387 1.220292 +67.0542 2.481585 +73.0649 7.989238 +76.979 3.919079 +77.0388 2.256168 +79.0545 1.681573 +85.0107 1.082041 +91.0542 1.60606 +93.0699 3.850433 +94.0652 4.193145 +95.073 7.8106 +97.0106 1.975343 +99.0264 3.301769 +101.0422 1.419533 +104.0497 0.841324 +105.0443 0.67855 +105.0573 1.428088 +108.0808 3.767481 +111.0264 75.579798 +112.0341 5.058781 +113.0297 1.69183 +113.042 6.193997 +117.0576 1.099641 +117.07 2.405663 +118.0653 1.56244 +118.0774 0.685261 +119.073 0.817061 +120.0808 5.944303 +122.0965 1.71448 +123.0266 1.340086 +124.021 1.283548 +124.0342 4.315852 +125.0294 2.387994 +125.0421 8.814738 +126.0373 56.972454 +127.0211 2.226752 +127.0452 6.152256 +127.0576 3.839495 +128.053 19.011148 +129.0369 2.311004 +134.0965 6.35396 +135.1043 12.604128 +136.0213 1.111287 +136.0346 0.888749 +137.0295 9.58074 +138.0373 26.605662 +140.053 3.861833 +149.0413 1.386823 +150.0372 13.216659 +151.0448 2.926272 +151.0578 11.563345 +152.0167 10.115431 +152.053 34.641787 +153.0244 20.113879 +153.0607 10.067673 +154.0323 4.115515 +154.0686 2.415886 +159.0037 1.238492 +166.0323 5.204546 +166.0687 5.316832 +167.0764 9.744752 +168.0843 100 +171.9983 1.128431 +186.0139 10.301073 +202.0096 0.996387 +203.0168 4.581124 +204.0243 1.143765 +244.0564 13.529901 +276.0831 1.3893 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0698 6.28329 +84.0808 8.45513 +85.0649 0.384982 +91.0543 100 +105.0698 0.96608 +114.0914 5.308453 +126.1277 7.353187 +133.1012 4.585541 +142.1227 50.353159 +156.1383 3.849697 +192.1384 76.725949 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0697 0.103329 +91.0538 1.673356 +142.1222 0.140503 +192.1381 0.130191 +234.1854 100 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0648 9.695614 +76.9789 2.350331 +91.0543 12.564039 +93.0696 2.905096 +105.0701 2.282269 +107.0857 1.669003 +108.0807 9.986623 +109.0648 3.143525 +117.0699 10.131521 +118.0651 3.574866 +119.073 7.831559 +119.0855 10.059536 +120.0808 10.024649 +130.065 3.947777 +131.073 5.981772 +132.0807 9.635615 +133.0886 31.647422 +134.0964 61.275189 +136.1125 1.667505 +143.073 4.734122 +144.0809 10.140796 +145.0888 8.249059 +146.0595 1.79421 +146.0964 29.499848 +147.1043 5.289814 +148.1121 6.903098 +158.0964 13.870334 +159.1043 9.239731 +160.1121 26.511424 +162.0913 6.005101 +174.1276 1.929834 +176.1434 100 +184.0524 18.710828 +194.0737 2.889543 +202.1236 1.712808 +212.0834 1.855637 +252.1151 15.737885 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +160.9566 100 +232.9776 10.644584 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.9789 0.644608 +105.07 1.36672 +107.0855 0.206262 +117.0571 0.137568 +132.081 0.255977 +134.0966 100 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.9785 0.318045 +105.0694 0.240395 +134.0966 95.084961 +210.0682 100 +278.1054 23.829082 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +194.0466 0.947447 +222.0652 0.411537 +239.0673 100 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +121.029 6.591772 +126.0116 2.302163 +134.0246 100 +136.0399 5.468862 +148.0406 4.105369 +149.0241 6.921299 +150.0561 4.309065 +151.077 3.858671 +162.0195 15.741656 +164.0475 5.423597 +176.0348 11.774864 +177.0426 4.646613 +178.0511 6.062082 +192.0673 5.708175 +193.0252 35.55775 +194.0458 10.23944 +207.0407 3.79101 +209.0202 11.091509 +239.0671 3.946065 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +109.0165 0.235963 +130.0659 0.13917 +137.0122 0.541083 +149.0355 0.561211 +151.0762 0.222689 +163.0268 0.123719 +174.0557 0.142784 +176.0353 0.921184 +179.0712 1.83119 +180.0298 0.657676 +190.0506 0.15301 +191.0588 1.476996 +192.0661 0.562032 +193.0254 6.669108 +194.0459 100 +203.0467 0.156801 +207.0409 0.855075 +208.0609 0.66382 +209.0693 7.598258 +210.0279 5.774917 +221.0566 8.290297 +222.0644 12.312062 +224.0437 0.486616 +239.0671 3.871857 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +89.0033 1.193079 +124.9801 9.578616 +160.9567 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +107.0602 23.339095 +120.0444 25.852758 +135.0554 42.725818 +199.0172 100 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +160.9566 100 +232.9775 8.925235 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +89.0033 8.191569 +124.9799 37.684936 +160.9566 100 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +76.979 1.304528 +90.0105 9.07618 +105.0697 1.709541 +118.0654 1.631178 +119.085 1.423518 +120.0808 1.304146 +132.0806 4.897514 +133.0888 2.016014 +134.0963 5.344463 +144.0809 3.52433 +145.1012 2.002763 +146.0965 8.511169 +147.1042 36.930155 +148.1121 3.071001 +160.1128 1.476687 +161.1197 3.811226 +162.1278 100 +163.1117 21.059273 +170.0959 1.576318 +172.1119 3.011724 +184.1126 2.495846 +206.0733 5.781814 +220.0884 4.015232 +238.0992 5.28884 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0104 12.233626 +105.0699 6.571404 +118.0648 3.770288 +119.0726 3.943868 +119.0853 2.109224 +120.0806 2.865962 +130.0651 3.139463 +132.0807 29.285677 +133.0886 7.206186 +134.0965 5.329452 +144.0808 4.464339 +146.0964 23.154699 +147.1042 100 +158.096 3.901957 +161.1194 2.659285 +162.1277 66.331198 +163.1116 11.774943 +170.0964 3.469266 +171.104 3.167973 +184.1121 2.196104 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +89.0034 34.250357 +124.98 80.847333 +160.9564 100 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +124.9798 6.862816 +160.9565 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +76.018 48.791336 +77.026 41.862771 +79.018 11.891004 +104.013 100 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +244.056 100 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +73.0648 0.477806 +111.0262 0.196512 +168.0841 3.046746 +204.0245 0.471455 +244.0557 100 +276.0825 3.79499 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +160.9568 100 +188.9878 0.394907 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +58.9949 0.341426 +73.0648 4.032654 +76.9789 1.880076 +77.0386 0.260226 +93.0699 0.755436 +94.0652 0.549351 +95.073 0.954982 +99.0264 0.658718 +107.0856 0.281846 +108.0808 1.065283 +110.0182 0.255893 +111.0263 20.600964 +112.0341 0.614846 +113.0419 1.308805 +116.0262 0.393044 +117.07 0.577955 +120.081 0.685738 +122.0964 0.4599 +123.0262 0.22248 +124.0341 1.270182 +125.0291 0.308732 +125.042 2.652885 +126.0372 9.403526 +127.0211 1.160461 +127.0451 1.633525 +127.0574 1.141151 +128.0528 4.384628 +129.0368 1.442503 +133.0887 0.294032 +134.0965 1.469452 +135.0264 0.310724 +135.1043 3.3852 +137.0294 1.690674 +138.0372 4.375331 +140.0529 1.138199 +149.0423 0.425108 +150.0372 3.570132 +151.0454 0.628042 +151.0576 5.875058 +152.0163 1.756324 +152.0529 8.431531 +153.0243 5.974287 +153.0607 1.583577 +154.0322 1.210135 +154.0685 0.844572 +158.0368 0.292537 +159.0037 0.336362 +166.032 2.047353 +166.0686 2.9549 +167.0764 8.522262 +168.0842 100 +174.0137 0.577827 +186.0139 6.778377 +202.0087 1.570197 +203.0165 4.263069 +204.0245 2.435696 +244.0558 53.287463 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +91.0538 2.084035 +142.1225 0.171618 +234.1855 100 + +# SampleName = Dimethenamid-P +# InChI = InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +# InChIKey = JLYFCTQDENRSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.082 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010110100011011000000100011111100101000010001010001111011001001000111001111111111011000000000000000000000000000 +73.0648 1.812158 +76.979 0.228507 +111.0263 2.59382 +116.0261 0.148758 +117.0699 0.126387 +125.042 0.366023 +126.0373 0.714127 +128.0529 0.483061 +138.0372 0.718259 +150.0368 0.206373 +151.0575 1.429172 +152.0524 0.650725 +153.0246 0.533371 +154.069 0.171181 +166.0326 0.314721 +166.0686 0.602618 +167.0763 2.609526 +168.0842 38.438228 +186.014 2.053292 +202.0094 0.816512 +203.0164 1.265085 +204.0243 1.16291 +244.0559 100 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +56.0131 0.239379 +72.0444 100 +77.0386 1.350444 +89.0386 0.509113 +104.0495 2.527075 +105.0447 0.359457 +105.0574 0.326314 +113.0152 1.837361 +125.0152 3.176649 +133.0522 0.465969 +140.0262 7.568396 +153.0214 0.444079 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0105 11.558572 +105.0696 1.717487 +131.0736 1.718602 +132.0807 5.081348 +133.0888 1.604245 +134.0962 5.571985 +144.081 3.110158 +145.1017 2.22127 +146.0963 8.567833 +147.1042 40.569127 +148.1118 4.795874 +160.1123 1.476511 +161.1203 3.686029 +162.1276 100 +163.1115 21.001731 +170.0959 1.518733 +171.1045 1.583993 +173.0833 2.011229 +184.1121 1.515482 +206.0727 5.40477 +220.0889 4.375235 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0105 11.207774 +91.0545 6.604861 +105.0699 9.047444 +117.0573 7.998039 +118.0652 10.378626 +119.073 8.325272 +120.0811 5.974671 +130.0648 5.837828 +131.0729 5.569617 +132.0807 92.772445 +133.0889 7.343693 +134.0969 4.883023 +144.0809 11.25787 +146.0966 31.31651 +147.1042 100 +158.0961 5.353286 +162.1277 34.247681 +163.1116 4.544724 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +76.979 2.172971 +90.0104 14.947702 +91.0547 2.335668 +105.07 3.811129 +118.0646 4.882041 +119.073 3.341637 +120.0808 3.457385 +130.0652 3.493523 +131.0729 3.5063 +132.0809 28.883387 +133.0882 4.867223 +134.0963 6.83516 +144.0808 6.422445 +146.0966 17.629933 +147.1043 100 +158.0965 2.394865 +162.1278 65.277292 +163.1117 10.97259 +170.0964 3.981916 +171.1041 3.967098 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +162.1278 5.941109 +208.089 2.69337 +220.0883 1.081917 +224.0839 3.424023 +238.0994 100 +240.1161 0.551075 +270.1256 92.273841 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0105 11.315913 +91.0542 6.679787 +105.0699 8.252395 +117.0573 9.017439 +118.0652 7.572541 +119.0729 10.891479 +120.0808 3.601084 +130.0652 6.472657 +131.0729 4.951072 +132.0807 100 +133.0886 6.539777 +134.0964 3.810643 +144.0808 6.674016 +146.0964 33.675918 +147.1042 88.688339 +158.0964 9.759401 +162.1277 31.44836 +163.1116 8.23402 +170.0963 5.58127 +171.1043 5.161088 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +147.1038 0.158168 +162.1276 1.438172 +208.0886 1.34552 +224.0836 1.353404 +238.0994 100 +240.1139 0.147787 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024588000030689727 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9767 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +202.9659 100 + +# SampleName = Tebutam +# InChI = InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 +# InChIKey = RJKCKKDSSSRYCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000100000010000000100000001010100011000010000000000000001001001000111001111010111111000000000000000000000000000 +57.0698 1.871606 +58.0652 0.254066 +65.0385 0.675669 +84.0807 0.688394 +91.0543 100 +105.0698 0.605451 +133.1013 1.289715 +142.1228 1.112273 +192.1385 1.559541 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +174.9725 100 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +154.9468 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +73.0118 2.605643 +83.9912 2.925934 +97.0113 3.137444 +98.0067 13.110705 +122.0069 3.781327 +124.0226 3.371075 +150.0379 10.44782 +152.0536 15.755638 +164.0539 7.309044 +166.0697 100 +198.0953 35.335861 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04875600006926106 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.0485 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +227.996 100 +294.0542 1.10847 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +231.0556 0.297476 +231.093 0.550728 +240.1131 0.232426 +245.1087 3.471274 +268.1447 3.805796 +286.1364 0.549749 +288.151 71.2844 +314.13 100 +332.1409 7.191085 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +73.0114 0.576638 +97.0113 0.61006 +98.007 1.776494 +124.0221 1.434557 +148.0225 0.769049 +150.0378 1.338868 +152.0542 1.474106 +164.0539 1.937867 +166.0696 63.779691 +167.0404 0.686995 +198.0958 100 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +332.1405 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9189 100 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0648 0.8669 +176.1433 2.016385 +212.0837 1.448369 +252.115 100 +284.1405 4.206214 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +60.0557 0.717874 +68.0244 2.500662 +69.0084 7.230036 +85.0509 8.808303 +86.0349 100 +110.0462 1.280579 +111.0302 0.457593 +128.0567 45.501486 +170.1032 0.727671 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +70.0653 0.888684 +135.0486 0.268816 +136.0556 0.239463 +163.0668 0.363635 +176.0738 0.268771 +189.0465 0.283038 +189.0829 0.39953 +191.0618 1.654163 +192.0691 0.237891 +198.066 0.430965 +199.0749 0.16056 +203.0619 2.439032 +204.0698 4.801622 +205.0775 4.380819 +212.0811 0.303193 +213.1026 0.127992 +216.0695 0.234451 +217.0782 0.958937 +217.1138 0.582506 +218.0851 0.942747 +219.093 1.089383 +225.103 0.316283 +226.0984 0.445973 +227.1079 0.696403 +229.0777 0.356445 +230.0856 0.431584 +231.0567 10.137918 +231.0931 5.760772 +239.1064 0.484329 +240.1126 0.561012 +243.0929 0.216409 +245.109 43.882792 +252.1129 0.118908 +257.1083 0.272333 +260.1195 0.225216 +260.1549 0.209227 +266.1295 0.169479 +268.1447 6.379403 +271.0881 0.584005 +271.1245 0.532574 +272.0829 0.280146 +272.1192 0.244205 +273.0914 1.087825 +286.1354 2.268631 +288.151 27.092391 +289.0982 0.253436 +294.1237 2.805305 +312.1331 0.632815 +314.1303 100 +332.1407 33.069122 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +73.0646 0.105859 +290.0518 100 +322.0782 68.485844 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +56.0496 0.205801 +58.0651 0.172325 +70.0652 0.990447 +135.0479 0.869871 +136.0557 1.510127 +148.0556 0.438292 +150.0718 0.25412 +151.0666 0.300299 +156.0684 0.169481 +156.0802 0.225731 +161.0504 0.239582 +162.0718 0.28008 +163.0672 0.75256 +169.0761 0.570641 +174.0593 0.368255 +174.0714 0.41649 +175.0669 0.600257 +175.0789 0.477964 +176.0502 0.313153 +176.0745 1.659056 +177.0573 0.206616 +178.0539 0.598007 +182.0835 0.240963 +183.0914 0.282338 +184.0637 0.805089 +187.0671 0.436003 +188.0509 0.169584 +188.0753 0.176842 +189.0458 3.34325 +189.0825 1.403438 +190.0544 0.418569 +191.0616 3.227215 +197.0714 0.25143 +197.1075 0.247401 +201.0828 0.300899 +202.0908 0.513015 +203.0617 9.826889 +204.0696 10.808814 +205.0773 8.0288 +212.082 0.392818 +212.1185 0.164243 +215.0616 1.160857 +215.0978 0.330138 +216.07 0.87527 +216.1061 0.281582 +217.0411 0.551164 +217.078 2.368989 +217.1133 0.838835 +218.0489 0.97706 +218.0853 0.924248 +219.0927 0.774887 +225.0545 0.500562 +226.0981 0.592735 +229.0771 1.590563 +230.0496 0.238433 +231.0566 100 +231.0932 6.299778 +235.0635 0.389478 +238.0971 0.689082 +238.1332 0.205714 +239.1056 0.313309 +240.1125 0.539636 +243.0563 0.498179 +243.0925 0.612274 +245.1087 25.597971 +248.0835 0.27698 +249.0671 0.936077 +252.1138 0.39535 +253.0844 0.604357 +257.0729 0.194049 +257.1084 0.467942 +258.0671 0.198488 +258.1399 0.279304 +260.12 0.17855 +266.0927 0.72361 +266.1297 0.514592 +268.1452 0.952499 +270.1405 0.164233 +271.0865 0.643191 +272.0831 1.095414 +272.1197 1.108813 +273.0908 1.547925 +274.0982 0.158778 +286.1348 0.932136 +288.1515 1.708756 +294.1237 5.817779 +312.1333 1.222942 +314.1299 43.046671 +332.1407 12.595193 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +85.0506 0.121334 +86.035 3.565326 +128.0567 100 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +203.062 0.170627 +204.069 0.235087 +205.0774 0.21507 +219.0924 0.164897 +231.0564 0.426983 +231.093 0.80677 +240.1136 0.104773 +245.1086 9.422435 +268.1445 2.742789 +271.0879 0.109131 +271.123 0.135152 +286.1353 0.847824 +288.1509 65.080879 +289.0981 0.19911 +314.1302 80.328462 +332.1406 100 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +70.0652 0.755328 +135.0481 0.221035 +136.0557 0.235065 +151.0663 0.110759 +163.067 0.264232 +176.0745 0.173667 +178.0545 0.148947 +189.0458 0.260686 +189.0826 0.297128 +190.053 0.110263 +191.0617 1.387362 +192.0692 0.256551 +198.066 0.467673 +202.0536 0.210895 +202.0668 0.135496 +203.0616 2.698995 +203.0979 0.298024 +204.0695 4.659385 +205.0773 4.189173 +212.0818 0.428992 +213.102 0.207471 +216.0696 0.235439 +217.0773 0.873281 +217.0906 0.231362 +217.1137 0.535576 +218.0485 0.112602 +218.0853 0.862168 +219.0928 1.002144 +225.1022 0.281657 +226.0977 0.397088 +227.105 0.833912 +229.0777 0.397635 +230.085 0.353552 +231.0567 9.491945 +231.0929 5.772475 +232.1009 0.347474 +235.0642 0.113618 +238.0972 0.125591 +239.1053 0.36352 +240.1134 0.577837 +243.0928 0.278321 +245.1088 40.523142 +257.1085 0.190528 +260.1199 0.168039 +260.1551 0.23644 +266.1294 0.126395 +268.1446 5.498181 +271.0877 0.763166 +271.124 0.408083 +272.0839 0.225801 +272.1199 0.292136 +273.0909 0.851323 +286.1351 2.247048 +288.1508 25.535812 +289.0983 0.307661 +294.1237 2.632829 +312.1346 0.569811 +314.1299 100 +332.1408 34.369636 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +60.0556 0.392886 +68.0244 1.288604 +69.0084 4.142761 +85.0509 7.826166 +86.0349 91.921616 +110.0462 1.117233 +111.0302 0.296114 +128.0567 100 +170.1036 5.948963 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +83.0615 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +86.0352 0.119412 +170.1037 100 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +73.0649 7.468788 +82.0652 4.112636 +83.0493 0.454307 +91.054 0.426301 +93.0699 0.545848 +94.0654 0.697428 +95.073 1.585466 +97.0104 0.634294 +99.0263 0.691238 +107.085 0.270929 +108.0808 1.277798 +111.0264 18.824381 +112.0342 7.152818 +113.0293 1.753501 +113.0419 2.445815 +114.0373 1.295359 +117.07 0.596782 +118.0654 0.327601 +119.0731 1.343779 +120.0807 1.207005 +122.0966 0.955966 +124.0342 1.010501 +125.0295 2.072739 +125.042 10.083058 +126.0373 17.890806 +126.0499 0.985571 +127.0213 3.202775 +127.0451 4.890184 +127.0576 1.101986 +128.053 8.510062 +129.0365 0.31476 +132.0805 0.627765 +133.0886 2.092684 +134.0965 22.920828 +135.0262 3.758666 +135.1044 3.676903 +136.0341 0.255042 +136.112 1.144427 +137.0289 0.7784 +137.0418 0.497502 +138.0373 16.496834 +139.0451 1.199617 +139.0576 0.788505 +140.053 1.922475 +148.1123 0.628074 +149.042 3.933273 +150.0371 5.201163 +150.0499 14.202698 +151.045 3.174324 +151.0576 4.156751 +152.0168 6.715639 +152.053 73.796513 +153.0368 0.496464 +153.0608 2.281004 +154.0323 0.475104 +154.0685 1.117039 +155.0406 0.303456 +162.0914 1.417759 +163.0996 0.86818 +164.0515 0.311171 +164.1072 1.137058 +166.0687 100 +167.0398 3.184207 +167.0764 38.291716 +168.0478 12.13794 +168.0842 54.83655 +169.0557 1.489083 +170.0638 0.550555 +176.1071 6.809095 +177.1155 0.373989 +180.0481 0.480787 +192.0832 0.534458 +194.0635 11.276498 +206.0645 0.484388 +208.0794 1.313648 +209.087 4.188821 +210.0949 45.582506 +224.0738 0.588307 +226.0897 1.70366 +290.052 7.43324 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +121.0298 0.325897 +141.0114 100 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9702 1.499011 +120.9601 100 +127.0221 0.423669 +166.0696 5.82348 +192.0339 0.726478 +198.0959 2.001927 +224.075 3.879403 +229.9942 0.630347 +246.9982 0.865507 +248.0055 5.819891 +256.1016 1.068975 +288.0368 11.449151 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +69.0084 0.3022 +85.051 0.30627 +86.035 7.377566 +128.0567 84.107802 +170.1037 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0085 0.213538 +86.035 4.184456 +97.04 0.195934 +113.0823 0.412527 +114.0663 7.599913 +128.082 4.952668 +156.0881 100 +170.1037 0.146899 +198.1341 1.661749 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +86.0352 0.124841 +114.0663 0.269555 +128.082 0.157395 +156.0882 5.630612 +198.1351 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +86.0345 0.132792 +114.0662 0.334851 +128.082 0.20078 +156.0882 5.645306 +198.135 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0458 1.19303 +83.0613 2.85289 +125.0837 2.199103 +154.0736 3.736397 +196.1206 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +61.9792 11.655716 +68.0243 98.274279 +71.0604 36.683556 +79.0057 4.989364 +90.0105 1.181639 +96.0556 39.221243 +104.001 100 +110.046 0.592278 +124.0869 9.526536 +132.0322 19.23254 +138.0774 2.381889 +146.0228 2.491445 +166.1087 1.668089 +174.054 2.491105 +202.0851 0.984232 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0457 39.940745 +83.0614 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0084 0.881942 +71.0605 0.332205 +86.035 5.645963 +97.0398 0.542633 +113.0823 0.348356 +114.0663 8.353193 +128.0567 0.41715 +128.082 2.993062 +156.0881 69.890095 +170.1037 0.118818 +198.1351 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +196.1206 100 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +70.9951 13.610725 +78.0104 12.581259 +86.006 18.841927 +104.9561 46.373928 +106.0054 21.09926 +106.9717 91.647763 +115.0086 59.727583 +116.9976 18.964383 +118.9352 22.330463 +120.951 100 +121.9824 10.584926 +132.9508 91.697545 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +57.0698 0.813901 +68.0244 17.970816 +74.0059 6.330767 +85.0509 24.333786 +91.0325 3.79148 +110.0462 11.925 +112.0613 0.357147 +116.0277 16.016814 +128.0566 0.837145 +143.026 0.696488 +158.0495 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0648 8.628673 +77.0386 5.265302 +79.0542 4.588957 +91.0542 73.526359 +93.0575 1.819364 +93.0698 11.144564 +103.0543 12.158447 +104.062 9.9023 +105.0444 2.018837 +105.07 9.964848 +106.0652 9.256562 +107.0729 2.316743 +107.0852 1.756003 +108.0807 3.383326 +109.0644 1.017274 +115.0542 14.91986 +116.05 1.186888 +116.0618 1.617914 +117.0574 10.312257 +117.0699 31.028707 +118.0651 32.713998 +119.0605 2.878677 +119.073 31.077065 +119.0855 20.503339 +120.0808 10.401752 +128.0622 4.427881 +129.0699 6.686524 +130.0652 42.883516 +131.073 100 +132.0807 49.567876 +133.0885 24.730616 +134.0605 3.995375 +134.0965 27.182984 +142.065 4.189807 +143.0731 1.724868 +144.0808 60.960394 +145.0887 16.447149 +146.0965 45.493992 +147.0678 1.119291 +148.1121 18.559686 +155.0604 1.804573 +156.0806 0.76062 +158.0965 4.04144 +159.1047 1.833309 +160.0754 0.872322 +160.1121 12.707786 +162.0912 2.089614 +176.1427 1.880464 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +83.0614 29.201966 +111.0677 11.051228 +125.0832 18.902078 +154.0736 21.395015 +168.0885 8.075241 +196.1206 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0459 28.225843 +83.0616 100 +111.0681 13.467143 +125.0835 25.946354 +154.0733 28.913962 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0648 6.462923 +91.0541 0.162676 +93.0699 0.264809 +117.0697 0.209061 +118.0652 0.724996 +119.0854 1.007989 +120.0804 0.213464 +129.0701 0.181485 +131.0729 2.138969 +132.0808 1.57124 +133.0885 0.651463 +134.06 0.733009 +134.0964 3.583881 +135.0806 0.148086 +144.0808 3.945298 +145.0886 0.951189 +146.0964 20.318477 +147.1041 0.408679 +148.112 12.731938 +149.023 0.272425 +150.0268 0.197145 +158.0965 0.145248 +159.1043 0.358168 +160.0756 1.279075 +160.1121 2.461373 +162.0913 4.989583 +163.0761 0.15047 +171.1045 0.107372 +174.0911 0.772026 +174.1276 3.337321 +175.135 0.161668 +176.1433 11.334741 +184.112 0.353609 +202.1226 2.829673 +204.1382 2.099197 +206.1543 0.311101 +208.0975 0.139842 +220.1332 4.201084 +248.1279 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +196.1203 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +83.0614 100 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +149.9775 100 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +149.9777 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +204.961 100 +206.9557 0.133662 +261.0235 49.086503 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +131.9442 0.238682 +161.955 3.222016 +186.9503 0.845326 +187.9342 4.74147 +204.9609 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +54.0337 0.430727 +98.0475 0.366564 +131.9444 4.231272 +133.96 1.726917 +161.955 20.736521 +186.9502 7.046298 +187.9343 29.783819 +204.9609 100 +261.0229 0.280246 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +143.0258 0.256564 +158.0497 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +161.955 3.346236 +186.9502 0.821512 +187.9343 4.922549 +204.9608 100 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +57.0698 0.270138 +68.0244 2.730861 +74.0058 0.918982 +85.0509 6.061665 +91.0325 0.967442 +110.0462 2.444452 +116.0277 3.801808 +128.0563 0.370746 +143.0261 0.377884 +158.0498 100 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +143.0257 0.108714 +158.0497 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0542 6.920478 +230.1168 100 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +158.0495 54.60243 +214.1121 100 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +160.9568 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +79.006 0.244784 +174.0543 98.202631 +230.1167 100 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +124.9798 1.081584 +160.9569 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +57.0698 1.757467 +61.9792 3.105358 +68.0243 52.246649 +71.0604 14.168424 +79.0058 38.061595 +90.0105 1.455894 +96.0557 43.332528 +104.0011 53.82202 +110.0461 3.807628 +128.0563 0.550954 +132.0324 42.311676 +138.0775 12.942663 +146.0229 39.357787 +174.0541 100 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +160.9568 100 +174.9721 0.52576 +218.9621 20.513542 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0543 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +57.0698 2.869563 +61.9792 4.601005 +68.0243 91.877732 +71.0604 21.064125 +79.0058 46.966169 +90.0106 1.564528 +96.0556 42.795721 +104.001 100 +110.0461 6.530698 +128.0568 0.435372 +132.0323 31.354741 +138.0774 8.332679 +146.0228 28.143554 +172.0385 0.451539 +174.054 25.822909 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0648 2.375469 +119.0852 0.276367 +134.0966 0.62784 +146.0963 1.332385 +148.1119 0.177279 +158.0964 0.667956 +160.1123 1.057205 +174.1279 0.45622 +176.1435 31.49339 +184.0527 1.152468 +194.0729 1.279577 +212.0838 3.223661 +252.115 100 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +214.1124 100 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +56.0495 0.175331 +58.0652 0.160405 +70.0652 0.99389 +116.0496 0.269222 +131.0603 0.167271 +135.0479 1.091391 +136.0558 1.232046 +148.0559 0.269121 +150.0713 0.245507 +151.0669 0.197599 +154.0655 0.126671 +155.0603 0.209707 +156.0684 0.247152 +156.0807 0.170594 +161.0511 0.30437 +161.0634 0.161175 +162.0346 0.182173 +162.0714 0.259511 +163.0425 0.171975 +163.0668 0.810095 +169.0762 0.497302 +172.0553 0.176512 +174.059 0.387848 +174.0716 0.17747 +175.0668 0.558992 +175.0793 0.400831 +176.0509 0.434353 +176.0745 1.666492 +177.0579 0.128831 +177.0821 0.163641 +178.054 0.594451 +179.0612 0.152535 +182.0842 0.26393 +183.0686 0.135154 +183.0917 0.359904 +184.0634 0.804943 +184.0758 0.269022 +185.0706 0.292622 +186.0718 0.166976 +187.0668 0.45073 +188.0506 0.267992 +188.0744 0.125383 +189.046 3.628997 +189.0824 1.671756 +190.0538 0.403107 +190.0904 0.257863 +191.0616 3.410564 +192.0694 0.291712 +195.0323 0.141482 +197.0711 0.44848 +197.1074 0.293781 +198.0661 0.284986 +199.0739 0.24102 +200.0497 0.116193 +201.0584 0.256784 +201.0826 0.398177 +202.054 0.459367 +202.0665 0.967657 +202.0902 0.467304 +203.0617 9.867282 +203.0983 0.788966 +204.0695 11.754409 +205.0773 8.109889 +207.0915 0.121842 +210.0796 0.142713 +210.1032 0.16389 +212.082 0.598875 +212.1173 0.116275 +215.0617 0.728324 +215.0982 0.589487 +216.0697 0.874155 +216.1055 0.321039 +217.041 0.588468 +217.0774 2.263231 +217.0899 0.564511 +217.1138 1.310556 +218.049 1.011242 +218.0852 1.113044 +219.0928 0.825451 +222.1028 0.147262 +224.0827 0.111248 +225.0537 0.329018 +225.0656 0.216561 +225.1024 1.048091 +226.0976 0.662744 +229.0406 0.168306 +229.0773 1.725462 +230.049 0.230604 +230.0851 0.631409 +231.0567 100 +231.0924 6.954479 +232.0995 0.234716 +235.064 0.596003 +238.0976 0.654768 +238.1345 0.249896 +239.1055 0.213161 +240.1129 0.390847 +243.0566 0.794155 +243.0928 0.783654 +245.1086 26.948631 +248.0833 0.179543 +249.0671 1.180731 +252.113 0.282218 +253.0849 0.513761 +257.0725 0.192213 +257.1087 0.577104 +258.0679 0.19418 +258.1407 0.231724 +260.1191 0.271332 +266.0923 0.564813 +266.1291 0.516773 +268.1449 1.107237 +270.1399 0.148992 +271.0876 0.700595 +272.0831 1.202774 +272.1195 1.041725 +273.0909 1.624761 +286.1351 1.183219 +288.1513 1.745833 +289.0994 0.147701 +294.1236 5.51492 +312.1344 1.490705 +314.1302 44.036287 +332.1408 13.399454 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 122 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +56.0494 0.114887 +70.0653 0.570545 +109.0452 0.336247 +115.0545 0.128771 +116.0496 0.761194 +117.0569 0.115505 +128.0491 0.10325 +128.0624 0.181895 +129.0705 0.18433 +130.0651 0.272023 +131.0607 0.241788 +134.0401 0.238068 +134.0607 0.12139 +135.048 1.224839 +136.0558 1.496645 +141.0569 0.108345 +142.0648 0.338184 +143.0604 0.162673 +148.0558 1.500614 +149.0513 0.177329 +150.0714 0.211914 +154.0652 0.536358 +155.0607 0.495485 +155.0737 0.262862 +156.0683 0.702364 +156.0811 0.375673 +160.0564 0.120636 +161.0514 0.368012 +162.0351 0.43883 +162.0584 0.120709 +162.0708 0.336441 +163.0431 0.237342 +163.0669 0.771186 +164.0509 0.174399 +167.0609 0.102955 +168.0682 0.165496 +169.0761 0.887939 +171.0552 0.132692 +172.0558 0.4527 +173.0642 0.21903 +174.0586 0.654459 +174.0717 1.076056 +175.0667 1.183556 +175.0789 0.470368 +176.0509 0.541539 +176.0745 2.970481 +177.0456 0.135389 +177.0573 0.214368 +177.0828 0.146806 +178.054 0.601065 +179.0616 0.216403 +180.0457 0.155023 +182.0838 0.70524 +183.0687 0.213844 +183.0918 0.348672 +184.0637 0.749862 +185.0707 0.491345 +186.0718 0.107481 +187.0668 1.036474 +188.0501 0.556413 +188.0749 0.389094 +189.046 5.484651 +189.0826 1.385794 +190.0536 0.589688 +190.0907 0.166594 +191.0616 2.49937 +195.0916 0.28089 +197.0711 0.35544 +197.107 0.100763 +200.0509 0.159134 +201.0578 0.366609 +201.0825 0.948137 +202.0303 0.140275 +202.0653 1.285222 +202.0899 0.544815 +203.0618 10.934732 +204.0696 3.894591 +205.0773 5.044069 +210.0809 0.103123 +210.1033 0.106759 +215.026 0.403818 +215.0617 0.981788 +215.0983 0.731516 +216.0323 0.265969 +216.0704 0.493077 +216.1062 0.306862 +217.0407 0.484155 +217.0781 1.29774 +217.1133 0.332221 +218.0484 0.928663 +218.086 0.332862 +219.0925 0.240376 +223.0873 0.139724 +224.0461 0.457194 +224.0822 0.202315 +225.0556 0.329415 +225.1013 0.406007 +226.0979 0.253223 +227.0985 0.275202 +229.0396 0.151396 +229.0771 1.678938 +231.0567 100 +235.0639 0.370208 +238.0973 0.409536 +238.1337 0.124282 +240.1124 0.155984 +243.0564 0.418033 +243.0927 0.487962 +245.1087 2.753877 +249.0668 1.072497 +253.0834 0.177484 +257.072 0.251153 +260.1196 0.121422 +266.0926 0.478604 +266.1281 0.269992 +272.0835 0.187062 +272.1194 0.255209 +273.0931 0.109741 +274.0973 0.107558 +288.1623 0.359012 +294.1243 0.613985 +332.1403 0.740555 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +57.9872 0.499776 +58.0288 5.598431 +58.995 1.758046 +59.9903 1.069338 +60.0029 0.638354 +60.984 0.30988 +61.9793 0.238785 +62.0059 0.958836 +62.9997 0.566556 +63.9949 0.434767 +66.0105 0.380683 +67.0179 4.427123 +68.9795 0.520779 +69.9747 0.40876 +69.9872 0.403551 +70.0289 0.140133 +70.9951 5.704388 +71.9903 0.323647 +72.0029 0.963256 +72.984 1.386361 +74.006 2.601847 +74.9997 1.761195 +75.9948 0.164629 +78.0106 3.143568 +78.9404 2.439434 +79.9483 1.016839 +80.9561 0.665041 +82.0289 0.182451 +82.9825 1.978722 +83.9665 3.409449 +84.9744 2.117568 +86.006 3.54432 +86.9633 8.727994 +86.99 0.674971 +87.0138 2.423517 +87.9949 1.572133 +88.9789 0.499417 +90.0008 0.640227 +90.9405 0.941196 +92.9561 3.897335 +94.9718 2.682192 +95.9904 16.042438 +102.0008 0.249654 +102.9405 2.225877 +102.9946 7.194984 +104.9561 6.156883 +106.0056 1.921424 +106.9592 4.682351 +106.9717 2.71793 +114.001 1.143186 +115.0087 26.597627 +115.9899 0.379689 +116.9977 1.776768 +117.9515 0.887445 +118.9354 21.354979 +119.967 0.324872 +120.9511 5.365537 +121.9828 0.330136 +122.967 0.13659 +131.9672 0.688896 +132.9511 1.579135 +134.9541 42.993493 +147.9621 0.698521 +149.9776 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +124.0225 0.851404 +164.0532 0.522155 +166.0696 19.384849 +198.0958 100 +270.0803 13.245511 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +174.129 0.174093 +206.1556 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +70.9961 21.553237 +83.991 17.065519 +98.0069 91.090733 +122.0066 24.025539 +148.0224 24.047233 +150.0384 51.627844 +151.0456 15.469674 +152.0541 60.752104 +162.0386 18.022246 +164.0538 16.885238 +166.0694 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +78.9189 1.725189 +159.9403 0.471586 +202.9463 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +61.9792 6.999254 +68.0243 75.594466 +71.0604 37.505317 +79.0058 5.337587 +90.0103 2.852377 +96.0556 58.228181 +104.001 100 +124.0869 40.462687 +132.0324 61.051324 +138.0774 4.539945 +146.0229 4.13714 +166.1088 9.686603 +174.0542 12.789393 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +54.0338 11.78578 +69.0084 6.218984 +69.9924 5.064436 +83.0365 3.625127 +92.9335 3.437372 +98.0473 4.467908 +104.9336 6.56736 +105.9285 3.026243 +106.9125 2.511925 +106.9492 11.745244 +108.0317 1.071172 +116.9334 1.611255 +118.9491 3.036275 +119.9446 1.018957 +131.9444 100 +133.96 18.260719 +143.9446 3.969703 +159.9396 2.100035 +161.955 59.431892 +186.9503 19.078267 +187.9344 66.735095 +204.9608 40.650876 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +288.1509 0.766598 +314.1293 1.401219 +332.1403 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0457 26.819153 +83.0615 100 + +# SampleName = Mesotrione +# InChI = InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = KPUREKXXPHOJQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0032439999131383956 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.034 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000110111101101100110100000001000000110001100100001000000000100000110010100110101101100010011111101010111011111111000000000000000000000000000 +291.0332 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +111.0675 1.278843 +125.0835 2.200353 +154.0732 3.929062 +168.0891 1.506281 +196.1204 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +83.0615 100 +125.0836 51.486124 +126.0427 19.847848 +168.0884 25.828188 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +60.0556 0.585397 +68.0243 2.384604 +69.0084 7.916857 +85.0509 8.352536 +86.0349 100 +110.0461 1.408763 +111.03 0.500116 +128.0567 46.300079 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0648 6.710806 +91.0539 0.267955 +93.0699 0.454795 +117.0698 0.258492 +118.0648 0.823938 +119.0856 1.078169 +120.0812 0.26333 +129.07 0.327329 +131.073 2.415093 +132.0807 1.675203 +133.0888 0.751182 +134.0604 0.629911 +134.0965 3.576937 +135.0802 0.123602 +136.1118 0.154636 +142.0648 0.124738 +144.0808 3.952561 +145.0886 0.973785 +146.0964 19.018437 +147.1041 0.603137 +148.1121 12.512734 +149.0231 0.22119 +159.1038 0.437423 +160.0757 1.528283 +160.1121 2.719481 +162.0913 5.235372 +174.0912 0.550773 +174.1277 3.634945 +175.1348 0.202464 +176.1433 11.402351 +184.1122 0.460851 +202.1225 3.035865 +204.1381 1.865755 +206.1546 0.282924 +220.1331 4.735826 +248.1279 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +86.0351 0.317748 +128.0568 8.954347 +170.1037 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +208.097 0.108709 +234.1488 1.777132 +248.1279 100 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03624400000035166 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0088 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +259.0087 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +68.0246 0.19477 +69.0083 1.298611 +85.0509 1.963556 +86.035 29.622474 +110.0462 0.203256 +128.0567 100 +170.1036 23.936603 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +160.9569 100 +174.9721 1.234564 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1543 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +73.0648 2.584072 +144.0811 0.128988 +146.0964 0.916127 +148.1124 0.308113 +160.0761 0.15542 +160.1116 0.11935 +162.0913 1.382974 +174.1274 0.263487 +176.1432 0.54328 +202.1232 0.464004 +204.1382 0.432489 +206.1541 0.425854 +208.0968 0.608933 +220.1338 0.250301 +234.1488 0.444083 +248.1279 100 +280.1548 0.716865 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +69.0084 0.453467 +85.0509 0.39259 +86.035 7.802516 +128.0568 86.367152 +170.1037 100 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +158.0496 56.743408 +214.1121 100 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +58.9951 0.543473 +65.0386 0.298917 +73.0648 6.922953 +77.0386 0.699871 +79.0543 1.167205 +82.0652 2.161835 +83.0492 0.985098 +85.0108 0.998845 +91.0543 1.7294 +93.07 1.672286 +94.0651 2.874447 +95.073 5.734159 +97.0107 1.751482 +99.0264 1.829634 +105.0574 0.68246 +105.0699 0.855168 +106.0652 0.435796 +107.0855 0.813263 +108.0808 2.510442 +111.0264 28.794537 +112.0216 0.913003 +112.0342 9.82759 +113.0294 2.41317 +113.042 3.777349 +114.0373 1.237192 +117.0699 1.660153 +118.0651 1.772957 +119.073 6.701789 +120.0808 3.521761 +121.0885 0.677694 +122.0966 1.276876 +123.0259 0.590315 +124.0216 0.75915 +124.0341 2.011665 +124.0754 0.465018 +125.0294 6.35079 +125.042 18.300076 +126.0372 42.783912 +127.0213 3.478945 +127.0451 6.538309 +127.0575 1.098167 +128.0529 8.972725 +132.0807 2.663004 +133.0887 6.333664 +134.0965 37.970996 +135.0263 7.994254 +135.1042 4.881687 +136.022 0.381549 +136.1119 0.669776 +137.0294 2.542359 +137.0421 0.887105 +138.0372 26.995758 +139.0451 2.120424 +139.0576 1.182243 +140.0529 3.55554 +148.0215 0.311259 +148.1121 0.914598 +149.042 7.605166 +150.0372 8.715941 +150.0498 6.509809 +151.0211 0.621283 +151.0451 9.470439 +151.0576 2.931504 +152.0165 24.330798 +152.0529 100 +153.0607 3.304452 +154.0324 0.707903 +154.0687 1.274426 +162.0915 1.526065 +164.0538 0.66446 +165.073 0.31291 +166.0322 8.182019 +166.0685 71.409253 +167.0398 2.232904 +167.0764 10.700606 +168.0478 4.838928 +168.0842 18.463082 +176.1071 4.155709 +194.0634 8.694619 +208.0796 1.37185 +210.0947 4.365043 +290.0599 1.574919 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +86.035 0.250798 +128.0568 8.994153 +170.1037 100 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +58.0287 0.10035 +70.9951 0.181171 +78.0107 0.140782 +78.9403 0.121372 +86.006 0.178793 +94.9719 0.168215 +95.9904 0.356534 +102.9947 0.118995 +104.9562 0.280142 +106.0055 0.153216 +106.9718 0.341929 +115.0088 1.150487 +116.9977 0.102223 +118.9355 0.467151 +120.9513 0.379564 +132.9511 0.222914 +134.954 0.359059 +149.9777 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +198.1349 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +68.0243 0.222198 +69.0084 1.3314 +85.051 2.093119 +86.035 28.951123 +110.0464 0.151672 +111.0304 0.109451 +128.0568 100 +170.1038 25.164103 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9702 25.507634 +79.9573 100 +93.9729 3.783324 +120.9601 30.508651 +166.0697 2.613183 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +141.0113 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +83.0365 30.969253 +83.0615 100 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +57.0699 0.223655 +85.0508 0.528014 +110.0462 0.1812 +116.0276 0.333021 +158.0497 100 +214.1121 20.147779 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +58.0288 1.749859 +58.9951 1.055053 +59.9904 0.531466 +60.003 0.158538 +60.9841 0.103746 +62.006 0.357828 +62.9997 0.257006 +63.9949 0.251826 +66.0106 0.18565 +67.0179 0.973925 +68.9795 0.266875 +69.9746 0.147984 +69.9872 0.105681 +70.9951 2.774829 +72.003 0.269002 +72.9841 0.515105 +74.006 0.863476 +74.9998 0.44757 +75.9946 0.118239 +78.0106 1.672518 +78.9405 1.133274 +79.9484 0.155589 +80.9562 0.15254 +82.0287 0.131519 +82.9825 0.2971 +83.9665 0.876758 +84.9743 0.804766 +86.006 1.84223 +86.9633 0.979186 +86.9901 0.194837 +87.0139 1.001805 +87.9949 0.511375 +88.9788 0.225109 +90.001 0.350707 +90.9404 0.351876 +92.9561 1.673167 +94.9718 1.720535 +95.9904 6.756456 +102.9405 0.930213 +102.9946 2.817997 +104.9561 3.405714 +106.0054 1.30672 +106.9592 0.918185 +106.9718 1.835069 +114.0009 0.531469 +115.0087 13.606861 +115.9899 0.186169 +116.9977 0.982308 +117.9515 0.233499 +118.9354 9.165242 +119.9673 0.141279 +120.9511 2.980647 +121.9828 0.455399 +122.9663 0.12276 +131.9672 0.393205 +132.9511 1.028913 +134.9541 13.405555 +147.9621 0.380841 +149.9776 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +68.0244 4.581173 +69.0084 100 +71.0604 8.309522 +85.051 4.766517 +86.035 89.638775 +96.0557 2.771737 +97.0397 29.814779 +110.046 0.660293 +111.0303 0.412943 +113.0823 3.87624 +114.0663 80.700003 +128.0568 8.21407 +128.082 1.474127 +138.0774 0.787252 +139.0614 0.535574 +156.0881 30.396598 + +# SampleName = Bromacil +# InChI = InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) +# InChIKey = CTSLUCNDVMMDHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015755999982047797 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0233 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000000000000000000000000001111010000101010110000111000000110011101101011110001100000010010101110000111000111111110111000000000000000000000000000 +204.9611 100 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +94.0651 0.476343 +136.1122 0.225205 +137.0709 11.386031 +179.1182 100 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +105.0344 0.629087 +121.0291 0.950109 +141.0113 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +68.0245 0.328268 +69.0084 8.907891 +71.0605 1.637454 +85.0509 0.609256 +86.035 26.485805 +96.0556 0.567312 +97.0397 5.896333 +113.0823 1.839076 +114.0663 32.840954 +128.0567 2.88749 +128.082 4.354235 +138.0777 0.430908 +139.0615 0.436261 +156.0881 100 +198.1353 29.171688 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +141.0114 100 +155.0272 10.673966 +199.0166 0.619376 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +61.9791 12.708763 +68.0243 100 +71.0604 37.674031 +79.0058 5.431324 +90.0106 1.395806 +96.0556 40.561335 +104.001 99.694282 +124.0868 11.041738 +132.0323 21.021398 +138.0779 2.043605 +146.0232 2.079582 +166.1087 1.596779 +174.0543 2.974183 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +70.9951 0.157624 +86.0059 0.141059 +94.9718 0.202131 +95.9903 0.353291 +102.9946 0.11034 +104.9561 0.297129 +106.0054 0.123682 +106.9718 0.288924 +115.0088 0.937043 +116.9977 0.101397 +118.9354 0.443466 +120.9511 0.338707 +132.9511 0.235247 +134.9541 0.264242 +149.9777 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +68.0244 2.022069 +69.0084 54.180787 +71.0604 6.606227 +85.051 2.366217 +86.035 81.270966 +96.0557 2.113007 +97.0397 27.619436 +111.0302 0.355209 +113.0822 4.843751 +114.0663 91.127425 +128.0567 8.94935 +128.082 4.529129 +138.0775 1.77133 +139.0614 1.030307 +156.0882 100 +198.1353 6.350871 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +156.0882 0.13287 +198.135 100 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040707999971800746 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0777 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +58.9951 1.482891 +65.0386 1.377863 +67.0543 2.210541 +70.995 1.165777 +73.0649 4.85413 +77.0387 1.970127 +79.0543 3.077052 +80.0496 2.319123 +81.0571 0.427376 +82.0651 1.794887 +83.0492 1.031917 +85.0107 1.61206 +91.0543 5.480008 +93.0574 2.985619 +93.0699 3.514275 +94.0652 9.637505 +95.073 11.827459 +97.0107 8.906624 +98.0184 1.125211 +99.0264 5.560935 +104.0494 1.583551 +105.0449 0.727766 +105.0574 3.414739 +105.0698 3.010729 +106.0652 2.989315 +107.0731 1.616531 +107.0855 1.287283 +108.0808 6.060409 +110.0186 1.157003 +111.0264 42.451569 +112.0216 2.534684 +112.0342 9.461153 +113.0294 3.426745 +113.042 4.037451 +114.0372 1.765486 +115.0545 1.95144 +117.0574 1.693193 +117.0699 3.689335 +118.0652 9.639986 +119.073 21.635849 +120.0808 9.183223 +121.0889 1.144906 +122.0966 3.173163 +123.0265 1.823667 +124.0216 5.066112 +124.0343 2.748695 +124.0755 0.714403 +125.0295 13.508684 +125.0421 23.212758 +126.0373 70.802331 +127.0213 2.458501 +127.0451 6.882723 +128.053 5.946839 +132.0808 7.433749 +133.0886 12.688038 +134.0965 40.767513 +135.0264 11.531139 +135.1043 3.198053 +136.0214 1.875554 +136.0346 0.656222 +137.0295 8.300945 +137.0426 1.159613 +138.0373 41.718388 +139.0451 2.703929 +139.0576 1.282708 +140.0529 4.689138 +148.0209 0.696918 +148.1122 1.478006 +149.042 10.517056 +150.0373 16.913499 +150.0505 2.444001 +151.0451 19.431034 +152.0166 52.04109 +152.0529 100 +153.0361 0.516133 +153.0609 3.438324 +154.0319 0.663033 +154.0681 1.298087 +162.0915 1.088651 +164.053 2.066846 +166.0321 13.768405 +166.0686 43.040086 +167.0395 0.508651 +167.0764 2.017349 +168.0478 1.832558 +168.0843 4.02038 +176.1069 2.290239 +194.0634 3.426797 +208.0789 1.409848 +210.0975 0.928634 +290.0727 0.40348 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +58.0288 1.787958 +58.995 0.802419 +59.9903 0.5083 +60.0029 0.156873 +60.984 0.133637 +62.0059 0.353514 +62.9996 0.289619 +63.9949 0.206159 +66.0106 0.174728 +67.0179 0.851157 +68.9794 0.191299 +70.9951 2.453931 +72.0029 0.393234 +72.984 0.396518 +74.0059 0.820401 +74.9997 0.395855 +75.9948 0.127342 +78.0105 1.476372 +78.9404 0.91122 +79.9483 0.134739 +80.9561 0.191107 +82.0289 0.112723 +82.9824 0.268179 +83.9664 0.593421 +84.9743 0.716766 +86.006 1.517346 +86.9633 0.832857 +86.99 0.196137 +87.0138 0.917311 +87.9948 0.339909 +88.979 0.128405 +90.0009 0.265044 +90.9404 0.254866 +92.9561 1.250739 +94.9718 1.632346 +95.9903 6.611147 +102.0008 0.130708 +102.9404 0.789642 +102.9946 2.485357 +104.9561 3.150073 +106.0055 0.965672 +106.9592 0.83805 +106.9717 1.536439 +114.001 0.432878 +115.0087 13.457804 +115.9899 0.221217 +116.9977 0.821485 +117.9514 0.21271 +118.9354 8.860942 +119.9669 0.197953 +120.9511 2.737569 +121.9827 0.330942 +122.967 0.114492 +131.9671 0.300151 +132.9511 1.070987 +134.9541 13.13588 +147.9621 0.397667 +149.9776 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0457 12.416512 +83.0615 31.970847 +111.0678 7.582105 +125.0832 16.156187 +154.0733 19.793437 +168.0897 9.447826 +196.1205 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +57.0698 0.488371 +61.9789 0.49076 +68.0243 7.907208 +71.0604 1.898424 +79.0058 9.042677 +90.0107 0.397068 +96.0556 9.215403 +104.001 7.47012 +110.046 0.812119 +132.0324 13.47392 +138.0775 3.578349 +146.0228 12.535778 +174.0542 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +68.0244 1.782665 +69.0084 56.578653 +71.0605 6.188911 +85.0509 3.401632 +86.035 84.188646 +96.0557 2.365257 +97.0397 28.572127 +110.0464 0.257421 +111.0305 0.2515 +113.0823 5.111512 +114.0663 97.483038 +128.0568 10.332874 +128.0819 4.176166 +138.0775 1.660951 +139.0615 1.159549 +156.0881 100 +198.1349 6.133928 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +134.0965 100 +210.0681 34.413788 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +56.0131 0.355707 +72.0444 100 +107.0857 0.270125 +120.0443 0.654314 +134.0964 4.543213 +162.0913 2.73798 +165.1022 37.208706 +207.1492 55.190581 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +154.9461 100 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +65.0384 0.538219 +77.0386 4.826952 +91.0542 4.08061 +92.0495 7.960169 +94.0652 100 +107.0855 1.18596 +117.07 1.060285 +119.0733 0.702082 +120.0445 8.792222 +134.0964 5.688941 +136.1123 4.524639 +137.071 22.293159 +147.0918 1.504584 +179.1185 1.142601 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024588000030689727 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9767 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +202.9658 100 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024588000030689727 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9767 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +202.9667 100 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0444 100 +91.0541 0.466718 +92.0494 0.509787 +107.0854 0.850406 +117.0698 0.427497 +119.0724 0.347952 +120.0443 1.205578 +134.0963 10.962937 +147.0918 0.956243 +162.0914 1.637896 +165.1021 11.205951 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +61.9792 11.993654 +68.0244 100 +71.0604 19.341925 +79.0058 35.137994 +90.0105 0.914729 +96.0556 28.084337 +104.0011 99.487884 +110.0462 4.051259 +132.0323 20.91959 +138.0773 3.443599 +146.0228 12.137492 +174.0547 5.739839 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0443 4.513418 +213.0791 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +65.0386 0.111232 +84.9837 0.135313 +86.9631 0.199936 +90.0339 0.235118 +91.0419 0.236711 +92.0496 0.96435 +98.9996 0.377485 +100.0075 1.05362 +108.984 0.736526 +123.9953 0.476496 +125.0028 1.911066 +126.0101 0.305543 +127.0184 100 +132.9607 4.573126 +144.9605 0.235684 +159.9716 5.772189 +160.9794 0.14674 +161.9871 1.160814 +172.9669 1.757037 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +56.0131 0.227037 +72.0444 100 +104.0492 0.375261 +113.0152 0.312184 +125.0153 0.471362 +140.0261 10.977363 +153.0217 0.234567 +168.021 3.671946 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +124.9794 1.163572 +160.9567 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +127.0183 3.011928 +159.9714 0.294341 +161.9872 100 +187.9664 10.406735 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.973 100 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +94.0652 1.44163 +136.1122 1.901506 +137.0711 100 +162.0914 1.17238 +179.118 4.868765 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +77.0386 1.642057 +91.0544 1.089621 +92.0495 6.631299 +94.0652 98.775154 +107.0857 1.00826 +117.0704 0.695449 +119.0856 0.563911 +120.0444 12.620375 +134.0965 9.930191 +136.1121 10.256588 +137.071 100 +147.0921 2.400074 +162.0911 1.963963 +179.1181 4.805376 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9731 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +61.979 0.27452 +68.0243 4.46762 +71.0603 0.980651 +79.0057 6.59496 +96.0555 6.177878 +104.0009 4.040375 +110.0461 0.354749 +132.0322 11.259696 +138.0772 1.851627 +146.0227 5.702342 +174.0541 100 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0444 100 +168.0213 1.539734 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +111.0441 0.353754 +139.0389 4.962526 +157.0493 0.874842 +293.0478 0.596575 +329.0243 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +60.0558 0.333576 +68.0243 1.228617 +69.0084 3.813419 +85.051 7.277666 +86.035 80.253282 +110.0461 1.007863 +111.0299 0.420819 +128.0568 100 +170.1037 5.525108 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +61.979 0.243506 +68.0243 5.089168 +71.0603 1.059647 +79.0058 6.185233 +90.0104 0.215708 +96.0556 6.296916 +104.001 4.50759 +110.0462 0.244419 +132.0323 10.661631 +138.0774 1.960801 +146.0228 5.904472 +174.0541 100 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.9787 0.441633 +134.0966 92.35379 +210.0683 100 +278.1055 22.645073 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0242 0.37503 +79.0056 0.208486 +96.0556 1.958196 +104.001 1.458815 +132.0322 0.582285 +138.0774 0.255502 +138.1026 2.457975 +146.0227 0.818296 +146.0479 1.199027 +174.0543 100 +180.1245 0.36516 +188.0697 0.707052 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +56.0132 0.454907 +72.0444 100 +120.044 0.450309 +134.0964 4.02082 +162.0915 2.972526 +165.1022 36.236938 +207.1487 48.775135 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +68.997 2.613746 +98.9842 0.715931 +111.0441 14.371596 +139.0391 100 +157.0495 22.159594 +190.9926 2.869834 +293.0477 10.336332 +329.0242 37.883138 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0443 20.22913 +120.0443 0.14967 +162.0906 0.283716 +165.1021 10.319853 +207.1491 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +83.0363 2.759408 +83.0615 7.956804 +125.0836 100 +126.0423 8.852007 +168.0894 0.97002 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +56.0131 0.474294 +72.0444 100 +77.0386 1.595209 +89.0385 0.563587 +104.0494 1.776744 +105.0452 0.274275 +105.0573 0.330028 +113.0154 1.555279 +125.0152 3.015499 +133.052 0.645517 +140.0261 8.331865 +153.0205 0.601937 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +149.9777 100 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0445 100 +113.0149 0.408955 +125.0146 0.291939 +140.0263 10.351176 +168.0211 3.724746 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9724 100 +202.9791 79.688954 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +55.0177 0.620222 +68.9971 17.287028 +111.0441 63.449201 +139.039 100 +157.0494 24.40807 +190.993 3.197293 +214.0618 1.77676 +240.9723 1.01521 +246.0519 1.133413 +249.0307 1.560778 +293.0473 10.666428 +329.024 1.074093 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0105 1.821773 +145.1013 1.875075 +146.0962 0.502158 +160.1122 0.656718 +161.1199 0.680127 +162.1278 34.189478 +163.1116 2.154435 +172.1121 0.712522 +206.0728 0.818973 +208.0888 5.766421 +220.0889 4.848825 +224.0836 6.641729 +238.0993 100 +240.1155 0.717223 +270.1254 3.849607 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024588000030689727 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9767 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +202.9652 100 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0443 2.791542 +165.102 0.694877 +207.1491 100 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +160.9569 100 +188.9882 1.015235 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +216.1012 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +126.0106 0.387501 +127.0185 100 +132.9607 0.536591 +159.9716 17.358245 +161.9873 30.76077 +172.9668 0.493179 +187.9666 2.474237 +204.9931 1.720705 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +212.0474 0.313925 +291.0331 100 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0444 100 +77.0386 0.378018 +91.0543 2.700123 +92.0494 1.029337 +93.0698 0.545911 +94.0654 0.312333 +107.0854 1.975069 +117.0697 1.026123 +119.0725 1.09199 +120.0445 1.218388 +134.0964 9.929206 +147.0918 1.198696 +165.1015 0.832155 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +58.0288 0.402297 +58.995 0.435476 +59.9903 0.234964 +62.9997 0.108346 +67.0179 0.179971 +70.9951 0.946366 +72.984 0.139002 +74.006 0.179756 +78.0106 0.583861 +78.9405 0.361349 +83.9665 0.17408 +84.9743 0.259612 +86.006 0.654893 +87.0138 0.318653 +92.9562 0.389928 +94.9718 0.796255 +95.9904 2.117133 +102.9405 0.351449 +102.9946 0.667325 +104.9561 1.323521 +106.0054 0.526075 +106.9718 1.033965 +114.0009 0.226394 +115.0088 5.264357 +115.9898 0.104729 +116.9977 0.333088 +118.9355 2.934851 +120.9511 1.343062 +121.9826 0.214956 +131.9675 0.121373 +132.951 0.64386 +134.9541 2.821826 +147.9621 0.182039 +149.9776 100 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +158.0496 4.672735 +214.1121 100 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.979 4.724163 +68.0244 80.223752 +71.0604 20.885679 +79.0058 51.079865 +90.0108 2.299474 +96.0557 65.251748 +104.0011 100 +110.0459 4.592607 +132.0324 50.753138 +138.0776 16.492643 +146.0229 43.313113 +174.0537 90.789467 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +55.0178 1.698117 +68.9971 100 +97.0284 1.588856 +98.9842 2.012196 +111.044 17.490067 +121.0284 1.380338 +139.039 1.853896 +149.9867 4.102465 +177.9816 0.727904 +178.9894 3.446534 +202.0624 0.954558 +214.0622 3.371024 +246.0519 1.14669 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +134.0964 9.566844 +210.0681 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +68.0244 4.440565 +69.0084 100 +71.0604 8.044031 +85.051 5.08206 +86.035 90.724377 +96.0558 2.523141 +97.0397 31.752841 +111.0306 0.647104 +113.0823 4.076397 +114.0663 78.595524 +128.0567 8.515143 +128.0823 1.212753 +138.0774 0.900676 +139.0614 1.072022 +156.0881 28.778302 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +55.0178 2.199835 +68.9971 100 +78.9848 1.226788 +97.0284 2.860337 +98.9848 0.821822 +111.044 56.139015 +139.0389 11.901608 +157.0492 2.921037 +177.9814 1.433563 +178.989 5.042083 +202.0626 1.761893 +214.0625 8.855353 +240.9719 3.58264 +246.052 4.487428 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01589999999396241 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.1204 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0459 12.129464 +83.0616 51.431882 +111.0678 47.106647 +125.0835 70.859432 +154.0736 100 +168.0892 34.887059 +196.1206 77.635962 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +68.0244 0.257758 +69.0084 9.407758 +71.0604 1.405609 +85.0509 0.43462 +86.035 25.447431 +96.0557 0.401753 +97.0397 5.851631 +113.0823 1.679407 +114.0663 31.76008 +128.0567 2.762543 +128.0819 4.105549 +138.0776 0.419677 +139.0614 0.376042 +156.088 100 +198.1351 27.340244 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +86.035 4.337375 +97.0397 0.149647 +113.0823 0.410388 +114.0663 7.543826 +128.082 4.924959 +141.0771 0.168422 +156.0881 100 +170.1038 0.140406 +198.1349 0.411688 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +134.9537 0.192161 +149.9775 100 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +57.9873 0.587513 +58.0288 5.849775 +58.995 2.223783 +59.9903 1.231545 +60.0027 0.52285 +60.984 0.324631 +61.9793 0.268113 +62.006 0.958267 +62.9998 0.703354 +63.9949 0.524558 +66.0107 0.474791 +67.0179 4.612653 +68.9796 0.668363 +69.9748 0.522688 +69.9873 0.456299 +70.0289 0.244511 +70.9952 6.23358 +71.9904 0.30313 +72.003 1.190108 +72.9841 1.445998 +74.006 2.992645 +74.9997 1.709584 +75.9951 0.304812 +78.0106 3.45514 +78.9404 2.867794 +79.9482 0.864071 +80.9562 0.625695 +82.9825 1.767563 +83.9665 3.65823 +84.9743 2.149996 +86.006 3.572422 +86.9634 10.386201 +87.0138 2.882972 +87.995 1.958717 +88.979 0.399817 +90.0008 0.621957 +90.9406 1.353269 +92.9561 3.932045 +94.9719 3.097293 +95.9904 16.577666 +102.0011 0.256414 +102.9406 2.256806 +102.9946 7.702338 +104.9562 6.45283 +106.0055 2.135444 +106.9592 4.881097 +106.9718 2.744267 +114.0009 1.277054 +115.0088 25.755911 +115.9901 0.319076 +116.9978 1.772325 +117.9514 0.909122 +118.9355 21.317652 +119.9668 0.638727 +120.951 5.955455 +121.9828 0.424686 +131.967 0.828214 +132.9507 1.724548 +134.9541 42.548354 +147.962 1.011151 +149.9776 100 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +77.0386 0.385896 +92.0495 0.712004 +94.0651 21.145105 +120.0443 2.948341 +134.0965 2.949103 +136.112 4.76855 +137.071 100 +162.0912 2.363447 +179.1178 24.29293 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +70.9952 17.245253 +78.0106 10.734996 +94.9716 10.265165 +95.9906 11.820797 +104.9561 49.219053 +106.0052 24.92631 +106.9717 78.005999 +114.0005 10.985936 +115.0087 67.121594 +116.9975 15.896757 +118.9355 13.670525 +120.9511 100 +132.951 66.188858 +149.977 91.235539 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +77.0386 1.711124 +91.0543 1.547855 +92.0495 5.231034 +94.0652 92.524007 +107.0856 0.813664 +117.0703 0.354393 +120.0445 12.541493 +134.0965 10.147179 +136.1121 10.420133 +137.0711 100 +147.0918 2.970127 +162.0915 2.056936 +179.1181 5.943522 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +77.0383 0.241494 +94.0652 1.516566 +136.1122 2.04695 +137.0711 100 +162.0914 1.388637 +179.1178 11.930278 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +252.115 75.696216 +284.1412 100 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +77.0384 0.224472 +94.0651 4.826586 +120.0444 0.47587 +134.0965 0.615626 +136.1122 1.792857 +137.0711 72.76284 +162.0915 1.29382 +179.1181 100 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +77.0386 0.306823 +91.0541 0.197519 +92.0495 0.835024 +94.0652 21.350993 +107.0858 0.174935 +120.0445 3.104142 +134.0965 2.893464 +136.1122 4.584596 +137.0711 100 +147.0915 0.610763 +162.0914 2.613219 +179.1182 25.474179 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +53.0385 1.154224 +65.0386 0.827896 +77.0386 13.049804 +91.0542 6.588468 +92.0495 8.109184 +93.0574 1.387838 +94.0652 100 +95.049 1.95651 +105.0447 4.13528 +107.0855 1.649366 +117.07 1.120022 +119.0729 1.456988 +120.0444 5.252177 +134.0964 2.832027 +136.1122 1.899872 +137.071 4.236934 +147.0914 0.694146 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0648 8.314581 +76.9789 5.384534 +79.0542 7.647585 +91.0542 80.080987 +93.0573 4.667352 +93.0699 12.26131 +103.0542 10.870049 +104.0621 9.68257 +105.0698 6.425501 +106.065 5.739078 +107.0731 6.381183 +107.0856 3.771886 +108.0807 35.690754 +109.0649 8.057375 +115.0543 7.520297 +117.0699 35.631461 +118.0651 15.709209 +119.0729 36.304325 +119.0855 21.910287 +120.0808 33.283821 +130.065 12.125118 +131.073 29.251694 +132.0808 41.700799 +133.0886 79.214863 +134.0964 100 +136.1122 3.200204 +143.0729 14.264119 +144.0808 34.711508 +145.0886 24.398773 +146.0602 4.941557 +146.0964 67.745408 +147.068 4.962198 +147.1041 5.56727 +148.1121 9.024478 +158.0965 20.467221 +159.1043 16.118392 +160.1121 47.260986 +161.1197 4.036782 +162.0912 6.592453 +166.0425 2.530375 +176.1434 42.884029 +184.0522 15.761824 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0443 19.828332 +162.0911 0.28226 +165.1021 10.044173 +207.1491 100 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +53.0384 0.355502 +77.0386 4.090711 +91.0543 3.730882 +92.0495 8.163331 +93.0576 0.35251 +93.0698 0.556721 +94.0652 100 +95.0492 0.436678 +103.0541 0.258738 +105.0448 0.982643 +107.0855 0.973228 +117.07 0.927677 +119.073 0.686217 +119.0858 0.335865 +120.0444 9.392967 +134.0965 5.967958 +136.1121 4.841621 +137.071 21.447074 +147.0917 1.57644 +162.0917 0.350814 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0444 100 +120.0445 1.384384 +134.0968 0.952396 +162.0913 5.516714 +165.1023 90.86856 +207.1495 25.721858 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.9789 0.737215 +77.0386 1.65746 +79.0543 5.912535 +91.0542 0.789679 +103.0542 3.812693 +105.0699 63.415755 +106.0777 1.078297 +107.0855 1.691503 +117.0573 0.480072 +118.0647 0.417917 +119.073 1.325937 +132.0807 1.52869 +133.0761 1.387451 +134.0965 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +174.054 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +61.9791 6.706114 +68.0243 95.293224 +71.0604 21.788217 +79.0058 47.414372 +90.0105 1.652844 +96.0556 49.618357 +104.001 100 +110.046 5.076445 +132.0323 53.992197 +138.0773 8.780927 +146.0227 26.377991 +174.054 49.636064 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 2.879834 +71.0603 0.506985 +79.0058 3.078311 +96.0557 5.936545 +104.001 6.845649 +132.0324 5.478641 +138.0779 1.059918 +138.1029 0.852297 +146.0228 3.985756 +146.0481 0.798388 +174.0544 100 +216.1014 89.089398 + +# SampleName = Dichlorprop +# InChI = InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) +# InChIKey = MZHCENGPTKEIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02652400002034483 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.9778 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +160.9567 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +61.9791 6.034165 +68.0243 87.522079 +71.0603 21.483494 +79.0057 45.818186 +90.0104 1.957552 +96.0556 49.133356 +104.001 100 +110.0461 5.3867 +132.0322 51.87812 +138.0773 8.625867 +146.0226 26.506585 +174.0537 45.730686 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +174.0541 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9729 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +68.0243 1.60533 +71.0604 0.401901 +79.0058 15.83066 +90.0104 0.178061 +96.0556 10.536507 +104.0009 1.530738 +110.0461 0.828898 +132.0323 27.149234 +138.0774 8.876156 +146.0228 31.607594 +174.0541 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +61.9792 10.82583 +68.0243 94.193376 +71.0604 18.275929 +79.0058 32.229806 +90.0104 1.153272 +96.0556 24.367106 +104.001 100 +110.046 3.032551 +132.0322 19.362119 +138.0774 3.79197 +146.0227 8.932296 +174.0538 6.380009 + +# SampleName = Dicamba +# InChI = InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) +# InChIKey = IWEDIXLBFLAXBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010001000000000100010000110000000001001100000010000100011010001010100101101111000000000000000000000000000 +150.9479 2.611217 +174.9723 100 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9793 0.834687 +68.0243 17.785867 +71.0604 3.45512 +79.0058 13.721394 +96.0557 19.211606 +104.0011 22.325651 +110.046 1.354972 +132.0325 20.855966 +138.0774 5.768269 +146.0229 16.565772 +146.048 0.874679 +174.0541 100 +188.0696 0.720378 +216.1017 18.155955 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9728 100 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9791 6.609495 +68.0243 93.072913 +71.0604 20.424985 +79.0058 38.935801 +96.0556 37.45107 +104.001 100 +110.0464 7.032742 +132.0324 23.224897 +138.077 7.027962 +146.0229 21.540879 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9792 5.077011 +68.0243 79.233665 +71.0604 16.478707 +79.0058 47.676566 +90.0105 1.133857 +96.0557 57.154219 +104.0011 96.301085 +110.0462 6.184013 +132.0324 48.612829 +138.0774 14.797834 +146.0229 47.214856 +172.0386 0.673228 +174.0542 100 +180.1244 0.599759 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9793 0.521961 +68.0243 15.232242 +71.0604 3.005496 +79.0058 11.703871 +90.0104 0.65599 +96.0556 17.446749 +104.001 18.840425 +110.0462 1.025755 +132.0323 18.705546 +138.0774 4.941616 +146.0228 15.8152 +174.0542 100 +188.0706 0.45923 +216.1006 14.542797 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +227.1047 0.179021 +231.0931 0.398829 +240.1136 0.213892 +245.1088 3.805517 +268.1449 3.903469 +286.1359 0.607683 +288.1509 76.60207 +314.1301 100 +332.1409 6.819952 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 135 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +56.0496 0.15484 +70.0652 0.503558 +109.0449 0.338817 +115.0543 0.111785 +116.0497 0.584814 +117.0574 0.106941 +122.0404 0.106583 +128.0622 0.160819 +129.07 0.150974 +130.0653 0.205745 +131.0606 0.220416 +133.0453 0.108894 +134.0402 0.206109 +135.0481 1.239476 +136.0559 1.480397 +137.0634 0.198283 +141.0576 0.125372 +142.0653 0.206496 +144.0555 0.142644 +146.0402 0.142511 +147.0481 0.107083 +147.0608 0.155856 +148.0559 1.241622 +149.0511 0.133987 +150.0714 0.183464 +151.067 0.144623 +154.0652 0.528182 +155.0606 0.449652 +155.0732 0.273893 +156.0684 0.646303 +156.081 0.274244 +157.0764 0.172338 +160.0558 0.149558 +161.0514 0.296983 +161.0638 0.255386 +162.0351 0.535152 +162.059 0.209676 +162.0715 0.469263 +163.043 0.209417 +163.0668 0.581973 +164.0507 0.176551 +169.0762 0.753085 +172.0561 0.358319 +173.0637 0.29021 +174.0589 0.682747 +174.0715 0.964776 +175.0668 1.140773 +175.0793 0.517297 +176.0509 0.664031 +176.0746 2.586496 +177.0587 0.174595 +177.0825 0.150379 +178.0539 0.533468 +179.0619 0.17875 +180.0452 0.109576 +181.0764 0.169759 +182.084 0.447604 +183.0679 0.137999 +183.0919 0.218851 +184.0634 0.682195 +184.0759 0.264613 +185.071 0.422638 +186.0714 0.11041 +187.0668 1.049095 +188.0381 0.200814 +188.051 0.42729 +188.0746 0.351138 +189.0461 5.199182 +189.0825 1.232655 +190.0539 0.564958 +190.0664 0.158468 +190.0903 0.109872 +191.0617 2.270571 +193.0762 0.100941 +195.0918 0.178403 +197.0711 0.275454 +198.0663 0.205338 +200.0751 0.128501 +201.059 0.315543 +201.0825 0.963854 +202.03 0.170946 +202.0538 0.411008 +202.0665 1.031526 +202.0903 0.503567 +203.0618 9.898081 +204.0696 3.17188 +205.0774 4.589824 +209.0714 0.147512 +212.0816 0.210675 +215.0253 0.344936 +215.0618 0.969934 +215.0981 0.66159 +216.0331 0.255764 +216.0695 0.595628 +216.1057 0.375695 +217.0411 0.512852 +217.0775 1.012015 +217.0897 0.172497 +217.1137 0.34034 +218.0489 0.858979 +218.0852 0.172202 +219.0928 0.251284 +220.065 0.11522 +223.0865 0.11945 +224.046 0.297445 +224.0822 0.133719 +225.0537 0.316161 +225.0656 0.231793 +225.1023 0.25041 +226.0973 0.227134 +227.0984 0.297742 +229.0774 1.678613 +230.049 0.20608 +230.0844 0.177456 +231.0566 100 +235.0641 0.325724 +238.0975 0.353487 +243.0567 0.233165 +243.0933 0.576695 +245.1087 2.627949 +249.0674 1.168179 +252.0768 0.160337 +252.1136 0.110485 +253.0856 0.172997 +257.1097 0.129824 +266.0929 0.397195 +271.0865 0.150186 +272.083 0.183809 +272.1198 0.286447 +274.0992 0.114717 +286.1353 0.217099 +294.1236 0.597419 +312.1345 0.19895 +314.13 2.273292 +332.1403 0.74402 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +204.069 0.188471 +205.0777 0.190795 +231.0929 0.803031 +245.1088 8.556696 +260.1556 0.111533 +268.1451 2.033019 +286.136 0.667702 +288.1511 62.839233 +289.0988 0.122433 +314.1304 70.260341 +332.1411 100 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 153 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +56.0495 0.14676 +65.0387 0.156106 +70.0653 0.418631 +89.0388 0.300187 +109.0449 1.346559 +110.0403 0.17769 +115.0543 0.451226 +116.0495 2.007302 +117.0574 0.393896 +121.0448 0.149464 +122.0401 0.403395 +124.0556 0.259802 +128.0496 1.015889 +128.0622 0.549058 +129.0571 0.228894 +129.07 0.255891 +130.0652 0.742758 +131.0605 0.606467 +132.0244 0.244448 +133.0449 0.545163 +134.0401 1.717543 +134.06 0.453527 +135.048 3.412229 +136.0558 3.128334 +137.0635 0.480687 +141.0574 0.398103 +142.0652 0.567147 +143.0604 0.550587 +144.0445 0.186514 +144.0559 0.321046 +146.0401 0.402264 +146.0527 0.319083 +147.048 0.471738 +147.0607 0.258752 +148.0558 10.96568 +149.0511 0.350635 +149.0638 0.278422 +150.0351 0.257336 +150.0587 0.34594 +150.071 0.151017 +151.0431 0.265835 +151.0667 0.509048 +152.0505 0.637056 +154.0653 1.376801 +155.0605 3.584518 +155.0727 0.441005 +156.0448 0.194769 +156.0683 1.733081 +156.081 0.447782 +157.076 0.400107 +158.0597 0.145341 +159.048 0.285827 +160.0559 0.542381 +161.0271 1.110194 +161.051 0.844604 +161.0635 0.547883 +162.0351 3.344512 +162.0589 0.596667 +162.0716 0.466655 +163.0429 0.5785 +163.0667 1.673069 +164.0508 0.797785 +167.0605 0.413063 +167.0727 0.176074 +168.0684 0.533663 +168.0809 0.167359 +169.0531 0.209639 +169.0761 1.407575 +170.0606 0.164418 +171.0557 0.134588 +172.0558 1.399573 +173.051 0.618229 +173.0637 0.962509 +174.0353 0.876462 +174.0589 2.546083 +174.0715 2.557789 +175.0302 0.676991 +175.043 0.243391 +175.0667 4.743093 +175.0792 0.400348 +176.0509 1.226762 +176.0745 4.09565 +177.0456 0.188786 +177.0588 0.342139 +177.0824 0.175389 +178.0539 0.819506 +178.066 0.240728 +179.0615 0.773957 +180.0455 0.678948 +181.0762 0.544945 +182.0605 0.234742 +182.0838 0.661503 +183.0553 0.337022 +183.0678 0.268345 +183.0919 0.130409 +184.0631 0.739317 +184.0748 0.18934 +185.071 0.804193 +186.0347 0.261224 +186.0585 0.228087 +186.0718 0.358268 +187.0302 0.769487 +187.0433 0.311396 +187.0668 2.99995 +188.0143 0.344227 +188.0382 5.813377 +188.0504 0.735685 +188.075 0.379323 +189.046 6.952123 +189.0825 1.23152 +190.0536 0.623556 +191.0616 2.391358 +193.0756 0.205888 +195.0327 0.303585 +195.0915 0.24813 +196.1002 0.1212 +197.0707 0.288344 +200.0509 0.395093 +200.0744 0.457725 +201.0586 0.711603 +201.0824 1.731496 +202.0301 0.431159 +202.0539 0.463536 +202.0664 1.130496 +202.0898 0.418277 +203.0617 20.563524 +204.0694 0.92379 +205.0773 3.6354 +209.0712 0.364085 +209.094 0.135629 +215.0253 1.409916 +215.0616 1.72657 +215.0982 1.065164 +216.033 1.825464 +216.0694 0.416627 +217.0409 0.980276 +217.0771 0.616701 +218.0489 0.664169 +220.0643 0.131884 +223.0863 0.209426 +224.0457 0.599174 +226.0979 0.190371 +227.0972 0.135988 +229.0396 0.199511 +229.0772 1.754346 +231.0567 100 +235.0647 0.229475 +243.0563 0.151533 +243.0932 0.473732 +245.1087 0.340748 +249.0672 1.167197 +257.0716 0.254447 +288.1628 0.164261 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9792 7.036594 +68.0243 93.881359 +71.0604 18.405725 +79.0058 39.669649 +90.0105 1.285699 +96.0557 36.950224 +104.0011 100 +110.0461 5.588888 +132.0323 24.356963 +138.0774 6.775377 +146.0228 23.088846 +172.0385 0.27229 +174.0541 19.489826 +216.1016 0.874252 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 0.235084 +79.0058 0.211424 +96.0556 1.976964 +104.001 1.239097 +132.0323 0.653002 +138.0776 0.21651 +138.1026 2.304359 +146.0228 0.948209 +146.048 1.092117 +174.0542 100 +180.1243 0.215279 +188.0697 0.594636 +216.1009 0.424904 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +90.034 0.114919 +98.9996 0.159042 +123.9951 0.245696 +125.0028 0.707826 +126.0107 0.359532 +127.0184 100 +132.9607 1.942399 +159.9716 11.402187 +161.9873 6.592398 +172.9669 1.163565 +187.9668 0.249577 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +161.9873 1.506906 +187.9659 0.143746 +204.993 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +55.0177 2.287589 +68.9971 100 +78.9848 0.668539 +97.0284 3.026735 +98.9839 1.647673 +111.044 52.139067 +139.0389 9.786809 +157.0494 2.633164 +177.9809 1.809061 +178.9893 4.532091 +202.0623 1.665144 +214.062 7.882172 +240.9721 2.662586 +246.052 3.870479 +249.0311 0.806175 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +56.0495 0.253275 +58.0652 0.177708 +65.0387 0.127182 +70.0653 0.597262 +89.0387 0.497144 +109.0449 1.420238 +110.0403 0.174017 +115.0543 0.690978 +116.0496 2.152258 +117.0572 0.445913 +121.0449 0.248819 +122.0401 0.490605 +124.0558 0.354217 +128.0496 0.91584 +128.0625 0.593344 +129.0568 0.190754 +130.0652 0.78963 +131.0602 0.397089 +132.0243 0.310198 +133.0449 0.480796 +134.0401 1.588834 +134.0597 0.454719 +135.0479 3.125986 +136.0558 3.418379 +137.0641 0.397791 +141.0572 0.416769 +142.0658 0.560044 +143.0602 0.641017 +144.0446 0.264663 +144.0557 0.516092 +146.0401 0.472436 +146.0533 0.177914 +147.0484 0.542377 +147.061 0.284183 +148.0558 9.521386 +149.0513 0.440982 +150.035 0.248434 +150.0595 0.181694 +151.0434 0.24663 +151.0673 0.304991 +152.0504 0.591657 +154.0653 1.838366 +155.0605 3.859873 +156.0445 0.296111 +156.0683 1.755747 +156.0802 0.379771 +157.0757 0.388414 +158.06 0.155673 +160.0562 0.470127 +161.0273 1.116579 +161.0512 1.037426 +162.0352 3.455226 +162.0587 0.674157 +162.0718 0.604678 +163.0429 0.636565 +163.0667 1.918984 +164.051 0.750469 +167.0607 0.236677 +167.0734 0.119555 +168.0681 0.45614 +169.0533 0.31722 +169.0763 1.615457 +170.0601 0.253564 +172.0558 1.486921 +173.0501 0.424581 +173.0636 1.045288 +174.0347 0.795049 +174.0587 2.588476 +174.0716 2.377566 +175.03 0.782362 +175.0436 0.396767 +175.0668 4.997408 +176.0508 1.179835 +176.0745 4.020558 +177.0459 0.279708 +178.0543 0.632666 +179.0613 0.935595 +180.0454 1.00376 +181.0762 0.51674 +182.0838 0.757664 +183.0555 0.448999 +184.0634 0.794572 +185.0717 1.040405 +186.0352 0.260409 +187.0301 0.625084 +187.0667 2.659174 +188.0146 0.520181 +188.0382 5.920566 +188.0744 0.406921 +189.046 7.918485 +189.0825 1.396888 +191.0616 2.41663 +195.0321 0.289488 +195.0916 0.354841 +197.0703 0.318678 +198.0653 0.167033 +199.0661 0.22558 +200.0512 0.438617 +200.0745 0.348353 +201.0824 1.861892 +202.0295 0.373333 +202.0657 1.443355 +202.0909 0.390513 +203.0617 20.924081 +204.0697 1.226405 +205.0773 3.622933 +209.0706 0.348194 +215.0254 1.171849 +215.0616 1.265976 +215.0977 0.969664 +216.0331 1.890219 +216.0701 0.521086 +217.0412 0.674356 +218.0484 0.612119 +224.0464 0.69168 +224.0828 0.16915 +226.0996 0.192206 +229.0402 0.342934 +229.0774 1.549579 +231.0567 100 +238.0977 0.225347 +249.0673 1.225242 +252.0765 0.159819 +257.0718 0.317149 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +68.997 2.746746 +98.9842 0.632395 +111.044 14.838678 +139.039 100 +157.0495 19.997602 +171.0645 0.475429 +190.9928 3.677107 +249.0317 1.017843 +293.0475 10.835926 +329.0242 39.148693 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +111.0441 12.787356 +139.0391 100 +157.0494 3.789005 +190.9926 3.412627 +249.0312 1.796718 +252.9971 0.765864 +293.0477 23.64902 +329.0239 0.524941 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +128.0566 0.459978 +170.1036 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.1036 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +85.0509 0.129362 +86.0349 3.164763 +128.0567 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +55.0179 1.30753 +68.9971 68.848242 +78.9852 0.97708 +97.0284 2.881226 +111.0441 100 +139.039 46.828986 +157.0496 10.371742 +178.9896 1.171961 +202.0628 1.869197 +214.0625 6.871886 +240.9722 6.046328 +246.052 3.573391 +249.0311 1.912062 +293.0486 3.175664 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03609999998843705 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0084 0.826372 +71.0606 0.272662 +86.035 5.848956 +96.0559 0.110915 +97.0396 0.843718 +113.0823 0.416716 +114.0663 8.755338 +128.0564 0.486215 +128.082 3.09862 +156.0882 74.288593 +198.1352 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +83.0615 3.161216 +125.0836 20.996573 +168.089 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +125.0836 2.948776 +168.0889 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +83.0615 32.746315 +125.0835 87.124649 +126.0423 11.885355 +168.0891 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.0133 0.384869 +72.0444 100 +125.0025 0.511522 +132.9608 1.625433 +152.9974 0.638957 +159.9714 14.307893 +187.9669 0.537491 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9728 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.973 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0444 100 +187.9661 0.676639 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +212.0479 11.411387 +215.0347 29.891194 +249.0231 30.268936 +291.0337 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +185.9511 0.719634 +231.0095 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +149.9757 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +55.0177 0.762595 +68.997 14.275524 +97.0285 0.743426 +98.9841 1.705292 +111.044 57.313451 +139.0389 100 +157.0494 23.008475 +171.0652 0.535441 +190.9926 2.061174 +202.0633 0.451161 +214.0623 2.182615 +230.0565 0.605215 +240.9717 1.275382 +246.0515 0.722152 +249.0302 1.373648 +283.019 1.467343 +293.0474 9.53961 +329.0241 0.663921 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +57.0698 0.190226 +68.0243 0.749704 +71.0604 0.130501 +79.0058 1.396241 +96.0556 1.063729 +104.0011 0.664322 +132.0323 1.865092 +138.0775 0.425262 +146.0229 2.140235 +174.0542 100 +230.1167 8.159506 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +70.0649 0.369786 +80.9733 0.225491 +84.0445 0.928927 +96.9508 13.852995 +98.9841 0.365301 +100.0215 0.792807 +109.0049 1.440714 +114.9614 11.176987 +124.9822 1.420806 +153.1024 57.15399 +169.0796 100 +181.1338 2.670748 +197.1115 0.469811 +231.0353 0.448934 +249.0462 0.408431 +305.1093 3.460949 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +159.9728 0.76964 +185.9518 13.41552 +231.0097 100 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0442 2.639703 +165.1017 0.638395 +207.1491 100 + +# SampleName = 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) +# InChI = InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +# InChIKey = DHNRXBZYEKSXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011572000005344307 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.9775 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100011101001000100010010100001001110100100000010010000010000101000101010110011000000000000000000000000000 +58.0288 0.456342 +58.995 0.323055 +59.9903 0.16324 +66.0106 0.114678 +67.0179 0.146109 +70.9951 0.776396 +72.984 0.10945 +74.0061 0.116886 +78.0106 0.513036 +78.9405 0.345635 +83.9664 0.117628 +84.9744 0.126468 +86.006 0.552765 +87.0138 0.275422 +92.9561 0.403706 +94.9718 0.694244 +95.9903 2.094769 +102.9406 0.210853 +102.9946 0.653667 +104.9561 1.166434 +106.0056 0.433925 +106.9718 0.994753 +114.001 0.222986 +115.0088 4.779393 +116.9978 0.391791 +118.9354 2.647682 +120.9511 1.058851 +121.9828 0.233289 +131.9671 0.148878 +132.951 0.554762 +134.9542 2.447507 +147.9622 0.102786 +149.9777 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +61.9792 1.6984 +68.0243 29.03193 +71.0604 6.231802 +79.0058 24.09685 +90.0103 1.203221 +96.0556 27.665485 +104.001 29.901746 +110.0463 1.679805 +132.0323 40.433589 +138.0774 7.698561 +146.0228 18.132267 +174.0543 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +149.9751 46.638407 +185.9519 100 +231.01 16.807161 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +58.9951 3.079291 +64.9788 3.36676 +67.0417 4.875251 +70.0652 16.801192 +78.9402 3.474027 +80.9737 5.168719 +82.9951 2.217727 +84.0444 46.842901 +90.9939 1.298336 +96.9508 84.350857 +98.9842 15.227456 +100.0216 100 +109.0051 9.788422 +114.9614 65.878438 +153.048 5.61518 +153.1022 18.083514 +154.0561 4.958286 +169.0795 39.62898 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +96.9511 0.216396 +100.0214 0.234439 +153.1023 52.46098 +169.0795 100 +181.1336 0.391888 +197.1106 0.290418 +206.0937 0.105766 +249.0457 0.655757 +277.0771 4.886115 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +132.0319 0.139395 +146.023 0.121251 +174.0543 94.395682 +230.1168 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +68.0243 0.413987 +79.0058 0.776581 +96.0556 0.47111 +104.0012 0.230455 +132.0323 0.942494 +138.0772 0.220702 +146.0231 0.610811 +174.0541 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +61.9792 1.679914 +68.0244 30.406238 +71.0604 7.933797 +79.0058 25.31358 +90.0105 1.256433 +96.0556 28.516978 +104.001 32.481115 +110.0461 1.626944 +132.0323 42.549776 +138.0774 6.814014 +146.0228 19.220486 +174.0542 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +215.0339 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +161.9871 6.148073 +219.0088 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +212.0479 10.10182 +215.0344 22.777003 +249.0227 25.13705 +291.0328 100 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +153.1026 55.40327 +169.0797 100 +181.1338 0.537584 +197.1111 0.330064 +249.0454 0.642299 +277.0773 5.074002 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +212.0483 19.053648 +215.0351 100 +249.0225 42.951801 +291.0341 16.921284 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +215.0347 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.013 0.469923 +72.0444 100 +108.9839 0.445116 +123.9948 0.829484 +125.0026 2.183096 +132.9606 4.904857 +152.9974 0.636136 +159.9715 8.315316 +172.9668 1.654715 +173.0127 0.159317 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +58.0288 4.588267 +91.0416 0.328262 +92.0496 0.833229 +98.9997 0.468054 +100.0074 0.730781 +108.9839 0.242683 +125.0027 0.74785 +127.0185 100 +132.9608 1.513038 +159.9715 2.738186 +161.9873 2.678792 +172.9667 1.346192 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +57.0701 3.807502 +68.0243 100 +74.0059 37.298102 +85.0509 68.448658 +91.0324 9.721311 +110.0461 30.778407 +116.0276 49.242864 +158.0497 98.980877 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.013 0.269393 +72.0444 100 +123.9948 0.483139 +125.003 0.516434 +132.9606 1.884272 +152.9975 0.612292 +159.9715 13.392466 +172.9667 0.827353 +173.0137 0.193392 +187.9662 0.705831 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +212.0481 31.372713 +215.0348 100 +249.0225 40.304737 +291.034 28.700915 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +149.9752 0.398978 +159.9726 1.543499 +185.9521 100 +231.0097 0.590736 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +185.9515 0.672663 +231.0098 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +57.0699 0.438591 +61.9791 0.277027 +68.0244 7.603043 +71.0604 2.043664 +79.0058 9.4262 +90.0105 0.302145 +96.0557 9.214812 +104.0011 7.703024 +110.0461 0.699026 +132.0324 12.970507 +138.0774 3.601825 +146.0229 12.345976 +174.0543 100 +230.1165 0.488243 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +111.044 11.408711 +139.0389 100 +157.0494 3.202291 +190.9927 2.459711 +249.0308 1.280825 +252.9971 1.196424 +293.0473 23.639417 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +149.975 100 +185.9514 51.851642 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0444 43.698803 +159.972 0.313534 +187.9659 0.714541 +233.0245 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +160.9788 0.118643 +187.9672 0.158307 +204.9929 100 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +169.0795 1.700026 +305.1087 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +127.0184 71.376816 +159.9716 15.800266 +161.9873 100 +187.9666 12.034049 +204.9931 34.239396 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +94.0653 0.676526 +136.1124 0.123431 +137.071 12.171262 +162.0915 0.142768 +179.118 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +159.9726 100 +216.994 35.927094 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +55.0177 1.563933 +68.9971 100 +97.0282 2.096632 +98.9839 1.258682 +111.044 21.413452 +121.0279 0.646652 +139.039 1.90378 +149.9868 2.689512 +177.9821 1.543371 +178.9896 5.207713 +202.0615 0.790394 +214.0624 4.269105 +246.0534 2.136967 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +58.995 2.617014 +64.9787 2.021783 +67.0417 5.422802 +70.0651 18.419151 +78.9403 2.492223 +80.9736 4.034878 +82.995 2.079647 +84.0444 48.790062 +90.9944 1.718824 +96.9508 86.2972 +98.9842 16.846056 +100.0216 100 +109.0049 7.401601 +114.9614 66.928979 +153.0481 4.336041 +153.1023 16.110689 +154.056 5.951531 +169.0794 43.361008 +305.1095 1.632877 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.973 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9733 43.97633 +202.9794 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0543 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +57.0698 0.263869 +68.0244 0.806262 +79.0058 1.429378 +96.0557 1.132166 +104.0011 0.631177 +132.0324 1.847667 +138.0777 0.461309 +146.023 2.230052 +174.0544 100 +230.1171 8.879992 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +58.0287 4.199673 +98.9995 0.218125 +125.0023 0.44 +126.0106 0.437249 +127.0184 100 +132.9605 0.756966 +159.9716 3.976435 +161.9871 11.361433 +172.9668 0.86543 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +58.0287 3.948099 +127.0185 48.890146 +159.9716 2.017903 +161.9873 100 +187.9666 1.474135 +219.0083 13.936207 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +127.0179 0.332575 +161.9872 6.530389 +219.0088 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +230.1169 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +58.0287 2.444015 +127.0186 6.813304 +159.9708 0.479327 +161.9874 74.972207 +187.9664 0.590755 +219.0089 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +291.0328 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +55.0177 1.608304 +68.9971 65.561244 +97.0283 2.633207 +98.9842 2.05321 +111.044 100 +139.0389 47.082457 +157.0494 11.302 +202.0624 1.652246 +214.0622 8.391456 +230.0574 0.877967 +240.9721 4.709691 +246.0523 3.490367 +249.031 0.919999 +283.019 1.048593 +293.0475 3.487206 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +57.0699 2.951044 +61.9792 8.840428 +68.0244 100 +71.0604 22.905231 +79.0058 48.704603 +90.0106 1.765528 +96.0556 42.991025 +104.0011 98.44618 +110.0462 6.693796 +132.0324 32.89045 +138.0775 10.562469 +146.0228 29.144569 +174.0544 29.554445 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0443 4.667862 +233.0244 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +291.0329 100 +327.0092 13.746874 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +57.0699 1.972645 +61.9792 2.457535 +68.0244 49.317787 +71.0604 14.289814 +79.0058 36.009456 +90.0106 1.21728 +96.0557 38.363131 +104.0011 53.469931 +110.0462 4.549449 +128.0566 0.65227 +132.0324 41.982011 +138.0775 12.449341 +146.0229 37.410795 +172.0387 0.493796 +174.0542 100 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +94.0652 5.64025 +120.0444 0.5096 +134.0964 0.556972 +136.1121 1.977013 +137.0711 76.150234 +162.0914 1.267293 +179.1181 100 + +# SampleName = Isoproturon-didemethyl +# InChI = InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) +# InChIKey = ABBKOIZWGCVCKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1179 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000000000000000000100010100001010010001000010101000100101000111100001110111111000000000000000000000000000 +53.0386 1.13406 +65.0386 0.480921 +77.0386 13.777337 +91.0543 6.680709 +92.0495 8.530908 +93.0574 1.847418 +93.0698 0.329861 +94.0652 100 +95.0491 1.700926 +103.0542 0.247357 +105.0447 4.581325 +107.0856 1.629474 +117.07 0.894459 +119.073 1.435974 +120.0444 4.75637 +134.0964 2.64366 +136.1121 1.842803 +137.071 4.395169 +147.0917 0.920004 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +58.995 1.465218 +64.9788 1.163163 +67.0417 1.183366 +70.0652 11.032631 +78.9401 1.102934 +80.9737 3.458654 +84.0444 35.478192 +90.9942 0.854138 +96.9509 61.22949 +98.9843 8.433149 +100.0216 65.739555 +109.005 6.930929 +114.9614 46.944864 +153.1023 45.952915 +154.0561 3.199065 +167.0631 0.819191 +169.0795 100 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +56.0129 0.339043 +72.0444 100 +77.0385 0.779616 +91.0542 5.11862 +92.0494 0.82748 +93.0696 0.379861 +103.0539 0.38481 +105.0696 0.512857 +107.0854 2.898119 +117.0694 1.394702 +118.0653 0.45984 +119.073 2.371154 +120.0443 0.607455 +134.0964 5.563626 +147.0917 0.554152 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0444 100 +91.0543 0.500482 +92.0495 0.570435 +93.07 0.270272 +107.0854 0.914282 +117.0697 0.412612 +119.073 0.305515 +120.0443 1.098018 +134.0963 9.737035 +147.0917 1.23236 +162.0913 1.78343 +165.1022 10.539653 +207.1492 4.352352 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +149.9751 100 +185.9517 54.291673 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +68.0241 0.365018 +79.0058 0.805054 +96.0556 0.33727 +104.0005 0.223811 +132.0323 1.012305 +146.0226 0.56955 +174.0541 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +149.9752 38.043761 +185.9517 100 +231.0094 14.263927 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +70.065 1.547504 +84.0443 8.233131 +96.9507 25.483134 +98.9842 1.800958 +100.0216 12.178225 +109.0048 3.507481 +114.9613 19.762403 +124.9823 0.566621 +153.1022 50.73098 +154.0562 0.661214 +169.0794 100 +181.1331 0.370051 +231.0338 0.406226 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +216.1012 100 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +96.0556 0.392744 +104.001 0.374988 +132.0325 0.219514 +174.0546 17.730155 +216.1012 100 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9792 0.157189 +68.0244 3.544857 +71.0604 0.484472 +79.0058 3.321822 +96.0557 6.234326 +104.0011 6.368015 +110.0461 0.127197 +132.0324 5.097925 +138.0775 1.579879 +138.1028 0.881324 +146.0229 3.581571 +146.048 0.722366 +174.0544 100 +180.1245 0.418005 +188.0697 0.638304 +216.1012 86.449458 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +96.0554 0.350996 +104.001 0.26627 +174.0541 15.129098 +216.1012 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +127.0185 2.922849 +159.9716 0.246925 +161.9873 100 +187.9666 10.451805 +204.9931 0.226002 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9728 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +127.0184 4.032832 +159.9717 1.36681 +161.9873 32.824546 +187.9666 4.151619 +204.9931 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +65.0386 0.101138 +84.9839 0.130994 +86.9632 0.17533 +90.0339 0.221692 +91.0417 0.209969 +92.0496 0.793486 +98.9998 0.323225 +100.0075 0.97657 +108.984 0.644355 +123.995 0.387058 +125.0028 1.681522 +126.0106 0.286757 +127.0185 100 +132.9608 4.394629 +144.9608 0.157154 +152.9979 0.132682 +159.9717 5.495664 +161.9873 1.242816 +172.9669 1.555869 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9728 62.782512 +202.9783 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +111.0443 0.421526 +139.0389 5.486561 +157.0492 0.885678 +329.0242 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.0133 0.265879 +72.0444 100 +159.9714 4.478633 +187.9665 3.926545 +233.0238 16.912597 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +291.0333 100 +327.0094 18.164666 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +96.9507 3.534982 +114.9613 2.280291 +124.9824 1.434688 +153.1023 53.804585 +169.0795 96.039761 +181.1335 3.552344 +197.1087 0.518653 +206.0938 0.639348 +305.1082 100 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +70.0652 1.902373 +80.9736 0.419705 +84.0445 8.332584 +96.9509 25.564813 +98.9842 1.873841 +100.0216 12.444524 +109.0049 3.529951 +114.9614 20.37292 +124.9821 0.830566 +153.1024 51.435723 +154.0562 0.841745 +167.0634 0.466405 +169.0796 100 +197.1094 0.416502 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +58.995 1.04366 +64.9786 0.725792 +67.0417 1.257879 +70.0652 9.642439 +78.94 0.544934 +80.9737 2.607059 +84.0444 33.449118 +90.9943 1.086168 +96.9508 55.935936 +98.9842 6.364693 +100.0216 64.053832 +109.0049 7.334065 +114.9614 44.093484 +153.1022 46.267385 +154.0558 3.327907 +167.0635 0.725009 +169.0795 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +291.0331 100 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +70.0649 0.20502 +96.9508 3.157839 +114.9613 2.153198 +124.982 1.127764 +153.1023 49.885865 +169.0795 94.674626 +181.1334 2.950685 +231.0357 0.33233 +249.0453 0.296297 +277.0777 0.654838 +305.1087 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.0131 0.771219 +72.0444 100 +108.9835 0.299203 +125.0028 2.011155 +132.9606 5.491316 +152.9977 0.750201 +159.9714 9.471874 +172.9668 1.582852 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.0132 0.154345 +72.0444 44.027011 +187.9664 0.719835 +233.0244 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +127.0187 1.216014 +144.9609 0.192029 +161.9874 100 +187.9664 0.157936 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.013 0.30319 +72.0444 100 +159.9715 3.640889 +187.9665 3.849231 +233.0241 17.717446 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0444 100 +152.9976 0.687929 +159.9715 10.40004 +187.9664 2.204775 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +149.9751 8.865904 +159.9726 5.109854 +185.952 100 +231.0098 80.544781 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0444 100 +152.9976 0.358253 +159.9715 11.491774 +187.9665 2.521832 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +58.0288 4.510643 +126.0104 0.410821 +127.0184 100 +159.9714 5.309409 +161.9872 47.811422 +187.9665 0.573632 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +149.9751 5.839479 +159.9728 5.21688 +185.9518 100 +231.0094 80.067932 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +159.9725 0.936876 +185.9517 12.507781 +231.0095 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +149.9755 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +149.9749 0.193576 +159.9725 0.613329 +185.952 100 +231.0088 0.177225 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +84.0443 0.560644 +96.9508 14.129507 +98.9842 0.47745 +100.0216 0.839316 +109.0049 1.513115 +114.9614 11.440903 +124.9821 1.426267 +153.1023 57.016938 +169.0795 100 +181.1335 2.848833 +197.1105 0.457579 +231.0352 0.485315 +249.0456 0.264394 +305.1085 3.354929 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +153.1021 0.932397 +169.079 1.799228 +305.1086 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +58.0287 3.183905 +91.0418 0.152048 +92.0496 0.592404 +98.9997 0.28894 +100.0075 0.906827 +108.984 0.289699 +125.0027 0.584704 +126.0107 0.374705 +127.0184 100 +132.9607 1.564143 +144.9605 0.203364 +159.9716 2.092109 +161.9873 2.1212 +172.9668 1.548616 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +63.9623 47.397921 +156.0125 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +92.0495 5.480982 +93.0573 2.59759 +94.065 3.649368 +99.0553 1.872657 +107.0604 2.789689 +108.0444 12.220253 +131.0606 0.736126 +146.0713 12.182844 +147.0791 52.503255 +148.0868 12.552159 +156.0115 100 +160.0869 17.191389 +161.0017 0.463507 +161.0708 1.068274 +172.0873 1.364003 +176.0276 2.59358 +188.082 99.403809 +190.0975 37.60497 +194.0383 33.343337 +236.0488 12.985922 +254.0593 3.712477 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +156.0126 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +91.0428 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +65.0386 100 +79.0543 4.088275 +80.0494 3.533711 +92.0494 25.525458 +93.0336 8.284883 +93.0573 19.737574 +94.065 9.269362 +99.0553 7.054746 +106.0652 7.528038 +107.0607 4.391607 +108.0443 55.169759 +110.0596 1.846734 +131.06 2.106058 +132.0685 2.386374 +134.06 61.363148 +146.0712 10.086262 +147.0792 8.325879 +156.0111 1.819269 +160.0868 12.13159 +161.0018 1.426395 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +65.0385 38.933999 +80.0492 0.901965 +92.0494 7.423166 +93.0334 6.608621 +93.0572 13.778764 +94.065 5.026061 +99.0552 7.567066 +106.0649 2.365927 +107.0603 1.802712 +108.0443 40.480406 +134.06 100 +136.0754 5.265639 +146.0711 9.514261 +147.0789 7.565664 +148.087 1.674665 +156.0112 5.768589 +160.0868 14.559272 +162.0659 3.903865 +176.0275 2.4137 +188.081 1.839633 +198.0218 2.756102 +201.066 1.9103 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +136.0757 0.704749 +198.0219 0.801185 +230.0934 0.256792 +232.1069 0.221257 +236.0492 0.424307 +296.0702 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +65.0386 0.614174 +92.0494 1.483542 +93.0334 1.398743 +93.0573 4.228462 +94.065 0.65297 +99.0552 4.238582 +108.0444 10.050597 +134.06 18.074999 +136.0757 24.350113 +146.0711 2.164543 +147.0793 1.086289 +149.0712 0.909023 +150.0549 3.725677 +156.0112 3.273864 +160.0869 5.581508 +161.0008 0.791225 +162.0661 6.059175 +176.0274 0.708235 +188.0818 19.051984 +189.0897 2.956504 +190.0974 8.220283 +193.0432 0.586725 +194.038 8.770205 +198.0219 37.266986 +202.0978 1.313208 +214.0978 0.95012 +218.038 0.915495 +230.0923 1.569875 +232.108 2.096857 +236.0487 8.535252 +254.0597 1.043905 +296.0699 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +65.0385 9.383691 +92.0494 3.770619 +93.0335 5.032852 +93.0572 9.532808 +94.0653 1.760935 +99.0552 8.650824 +107.0604 1.47068 +108.0443 35.742794 +134.06 100 +135.0675 0.878079 +136.0756 16.688687 +146.0712 7.830414 +147.0789 5.535792 +148.0871 1.786363 +150.0547 2.83134 +156.0113 7.906405 +160.0868 16.416838 +161.0015 1.894928 +162.0662 13.006192 +176.0274 1.490831 +188.0817 13.165196 +189.0896 2.980207 +190.0972 4.071012 +194.038 8.31499 +198.0218 32.53187 +201.0658 0.942312 +218.0375 1.151092 +236.0494 1.437608 +296.0697 4.012305 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +134.0611 60.896596 +198.0229 100 +294.0558 5.158254 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +65.0386 39.748199 +92.0494 9.205928 +93.0336 6.418138 +93.0573 12.866849 +94.0651 4.389052 +99.0553 7.397396 +106.0653 2.417156 +107.0604 1.709293 +108.0444 39.624834 +132.0687 0.851008 +134.06 100 +136.0756 4.065645 +146.0713 7.854767 +147.0791 6.94989 +156.0113 4.622597 +160.0869 16.677948 +161.0013 1.458361 +162.0664 3.079794 +176.0275 2.321042 +177.0122 0.887441 +189.0896 0.973006 +194.0374 0.981162 +198.0217 2.185418 +201.0662 2.229909 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +92.0507 11.052556 +134.0613 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +91.0427 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0386 13.969127 +92.0496 100 +93.0574 24.266937 +94.0652 4.067335 +108.0112 0.580863 +108.0809 1.113238 +110.0964 0.391927 +121.0884 0.879487 +122.0839 3.275143 +135.0921 0.316525 +136.099 0.246826 +137.1069 1.924148 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +92.0503 0.336845 +134.061 7.569292 +150.0558 1.589556 +198.0231 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0386 39.40482 +68.0495 8.247086 +72.0443 1.04883 +78.0339 0.914473 +79.0178 1.531873 +80.0495 6.560069 +92.0495 98.509423 +93.0573 25.264866 +94.065 1.236023 +96.0444 2.18228 +99.0553 17.531235 +107.0605 3.048024 +108.0444 100 +110.0601 9.56405 +119.0601 0.605117 +120.0553 0.960342 +131.0607 0.556754 +143.0605 0.448651 +146.0714 4.421025 +147.0791 4.683843 +156.0117 4.598366 +160.0868 4.480323 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +92.0492 0.450557 +93.0573 0.253111 +94.0652 0.177474 +99.0552 0.296032 +108.0441 0.883141 +147.0791 0.81254 +148.0871 0.318747 +156.0112 3.513628 +160.0875 0.582851 +188.082 1.248409 +190.0978 1.379802 +194.038 0.492787 +236.0491 0.463066 +254.0597 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0385 1.048519 +68.0494 0.988366 +92.0495 20.695404 +93.0573 11.9929 +94.0652 2.51662 +99.0553 12.701353 +107.0604 2.423519 +108.0444 35.648337 +146.071 3.046679 +147.0791 15.558817 +148.087 5.054601 +156.0114 94.575062 +160.0869 18.065587 +161.0013 1.173494 +176.0273 0.706337 +188.0817 13.80502 +190.0974 9.651624 +194.0382 4.949562 +254.0593 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +57.0697 1.658545 +71.0855 2.353671 +102.0008 50.97385 +214.1261 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0386 75.738572 +66.0466 0.424768 +77.0384 1.217656 +92.0495 100 +93.0573 32.734806 +94.0652 2.997303 +107.0606 0.881193 +120.0807 1.043808 +121.0762 0.986774 +121.0887 0.573284 +122.0838 1.428535 +135.0913 0.414727 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0386 72.194888 +68.0494 4.386583 +72.0443 1.506573 +80.0494 21.210641 +92.0495 100 +93.0573 27.948247 +94.0648 0.94862 +99.0553 11.476675 +106.0525 0.679488 +107.0603 2.436336 +108.0444 85.224035 +110.06 9.732056 +119.0604 0.71266 +131.0608 0.557633 +143.0608 0.526034 +146.071 4.910129 +147.0789 1.915181 +156.0121 0.946389 +160.0869 1.58757 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +92.0506 5.570113 +134.0611 65.609251 +198.0231 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +92.0494 0.622601 +93.0574 0.365401 +99.0552 0.195953 +108.0441 0.568698 +147.0792 0.821528 +148.0869 0.217689 +156.0113 3.774333 +160.0869 0.574512 +188.0821 1.257526 +190.0975 1.120015 +194.0381 0.460442 +236.0487 0.631557 +254.0596 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0385 1.182261 +68.0495 1.149083 +72.0443 0.243366 +92.0495 18.411977 +93.0573 11.921712 +94.0651 2.209585 +99.0553 12.09954 +107.0603 2.080671 +108.0444 34.387943 +146.0713 2.756314 +147.0791 13.784058 +148.0869 5.117293 +156.0114 85.800102 +160.0869 16.52964 +161.0013 0.995443 +163.0868 0.4751 +172.0867 0.396304 +173.0588 0.243413 +176.0278 0.769391 +188.0819 12.884467 +190.0974 8.950908 +194.0382 4.530664 +236.0491 0.61374 +254.0595 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +159.9725 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0386 9.503897 +92.0496 100 +93.0574 52.852989 +94.0652 16.911965 +108.0113 1.600084 +108.0808 2.203034 +110.0962 0.268961 +121.0884 0.907255 +122.0839 3.558432 +135.0919 0.358158 +137.1074 75.155081 +156.0114 1.164121 +201.0694 28.005333 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +91.043 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +92.0505 22.68976 +134.061 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0387 1.108232 +92.0163 0.966381 +92.0495 11.997621 +93.0573 18.874352 +94.0651 9.886723 +108.011 0.411835 +108.0809 0.621811 +122.084 0.890744 +137.1074 61.591227 +156.0111 1.237208 +201.0694 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +123.9955 11.457359 +159.9725 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0389 0.577063 +92.0495 4.624439 +93.0573 2.468412 +94.0651 3.280151 +99.0553 1.998561 +107.0603 2.019481 +108.0444 12.158205 +121.076 0.499103 +131.0603 0.291382 +133.0635 0.438492 +146.0712 10.889601 +147.0791 50.444474 +148.0869 12.575672 +156.0114 100 +160.0868 15.31632 +161.0017 0.518436 +161.0709 0.743215 +163.0864 0.602138 +172.0868 1.137069 +176.0276 2.501254 +188.0819 94.397712 +190.0975 37.617653 +194.0382 33.609028 +236.0488 11.255039 +254.0593 4.371829 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +159.9726 100 +216.9938 29.56274 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +91.0429 55.611024 +155.0042 31.186836 +199.0553 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +159.9727 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +156.0122 29.86958 +252.0447 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +159.9726 100 +216.9936 1.420171 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +63.9625 6.003354 +156.0126 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +127.0184 0.924287 +161.9872 100 +187.9664 0.2729 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +71.0855 1.067196 +102.0008 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +63.9625 100 +92.0505 83.202132 +156.0121 61.842406 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +65.0386 100 +77.0386 2.294405 +79.0542 5.126922 +80.0495 6.746243 +92.0494 31.177237 +93.0336 2.336445 +93.0573 22.315699 +94.0651 7.512837 +99.0553 3.083192 +106.0651 8.091326 +107.0604 3.334161 +108.0444 39.537326 +110.06 2.813452 +132.0681 1.324357 +134.06 12.89063 +143.0604 1.883782 +146.0713 5.83466 +147.079 3.657185 +160.0868 3.498801 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +92.0506 16.924617 +134.0611 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +92.0508 100 +134.0613 91.927701 +198.0306 39.327585 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +57.0698 6.330663 +58.9949 1.235116 +71.0855 0.57606 +83.9903 3.294113 +84.9742 2.620443 +102.0008 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +134.0613 11.500374 +198.0228 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +134.0612 7.54761 +198.0231 100 +205.0153 2.166462 +294.0556 8.759245 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +92.0504 11.873649 +134.061 100 +150.056 6.452516 +198.0301 6.614466 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +198.0232 24.841344 +294.0551 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +71.0855 1.160232 +102.0008 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +71.0853 0.314669 +102.0009 5.572146 +214.126 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +57.0698 9.573977 +71.0855 4.960719 +102.0008 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +57.0698 1.748587 +71.0855 2.109895 +102.0008 52.975904 +214.1261 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +57.0698 8.956659 +58.9948 0.742817 +71.0854 1.855209 +84.9742 0.842256 +102.0008 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +57.0698 8.613661 +71.0855 5.208089 +102.0008 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +57.0698 6.53268 +71.0855 6.626008 +102.0007 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +57.0698 6.417455 +71.0855 6.908222 +102.0008 100 +214.1259 21.814464 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +71.0854 0.370793 +102.0008 5.795202 +214.1261 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +57.0698 8.551664 +58.9951 0.441227 +71.0855 2.712644 +83.9902 0.442416 +84.9742 0.927298 +102.0008 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +152.0163 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +105.0336 0.441289 +109.0107 1.474151 +134.0061 0.443384 +152.0165 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +123.9957 0.862266 +159.9726 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +159.9728 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +123.996 1.336942 +159.9725 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +123.9959 4.203568 +159.9724 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +159.9725 100 +216.9941 1.387795 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +79.9571 37.435722 +91.0429 63.752714 +155.0047 81.664953 +199.0549 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +159.972 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0386 10.076907 +92.0495 100 +93.0573 31.545359 +94.0651 6.467784 +108.0115 1.133374 +108.0807 1.803431 +120.0808 0.438473 +121.0888 1.042908 +122.0839 2.964703 +135.0911 0.513685 +136.1 0.368755 +137.1075 14.103984 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +123.9958 4.425138 +159.9725 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007764000002907778 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.9941 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +159.9726 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +92.0165 1.285394 +92.0495 2.214791 +93.0573 11.666364 +94.0652 17.163765 +106.0652 0.205838 +108.0809 0.815122 +122.0839 1.231425 +137.1075 100 +156.0114 4.247145 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0386 9.52681 +92.0496 100 +93.0574 55.434649 +94.0652 16.998173 +108.011 1.3444 +108.0808 1.661851 +120.081 0.39888 +122.0839 3.308766 +137.1075 78.116475 +156.0111 1.065349 +201.0692 25.767426 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0386 31.511633 +92.0495 100 +93.0573 26.688677 +94.0652 3.33433 +108.0113 0.348626 +108.0439 0.22922 +108.0809 0.510413 +120.0807 0.473609 +121.0759 0.476274 +121.0886 0.61069 +122.084 2.316994 +135.0918 0.268534 +136.0996 0.364099 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +64.031 0.156581 +65.0386 31.996377 +77.0388 0.27617 +79.0543 0.217947 +92.0495 100 +93.0573 25.417611 +94.0651 3.728516 +107.0602 0.325227 +108.0809 0.602668 +120.0809 0.72636 +121.0761 0.318695 +121.0886 0.631964 +122.0838 2.113808 +135.0921 0.27175 +136.0998 0.257641 +137.1067 0.455999 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0385 1.089016 +92.0165 1.342898 +92.0495 12.129195 +93.0574 20.134097 +94.0652 10.948191 +108.0114 0.438782 +108.0806 0.632439 +122.0839 0.963507 +135.0921 0.169848 +137.1075 65.429225 +156.0116 1.365062 +201.0694 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0386 15.580835 +77.0387 0.179797 +92.0495 100 +93.0573 25.845663 +94.0651 4.444901 +108.0113 0.741992 +108.0442 0.258245 +108.0807 1.17363 +110.0965 0.331091 +120.0807 0.338216 +121.0758 0.219346 +121.0887 0.87512 +122.0838 2.87292 +135.0917 0.389546 +136.0997 0.403012 +137.1073 2.184441 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0386 9.69976 +92.0495 100 +93.0573 30.966939 +94.0651 6.025952 +108.0113 1.22704 +108.0808 1.576708 +110.0962 0.344997 +120.0807 0.257943 +121.0884 0.491286 +122.0839 3.082561 +135.0917 0.384051 +137.1073 12.923241 +201.07 0.971249 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +91.0427 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +199.0549 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +155.0048 10.818091 +199.0547 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +199.0547 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +91.0428 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0386 17.620091 +68.0495 10.531921 +69.0336 0.667712 +78.0337 1.331701 +79.0177 0.755267 +80.0495 2.78496 +92.0495 65.380304 +93.0573 21.39847 +94.065 1.299404 +96.0443 2.047872 +99.0553 19.554929 +107.0604 2.689999 +108.0444 100 +110.0601 4.420998 +120.0554 1.723438 +121.0766 0.593339 +131.0608 0.471298 +133.0628 0.501454 +143.0611 0.43795 +146.0713 3.44488 +147.0791 8.465485 +148.087 1.202388 +156.0114 25.144417 +160.0868 11.839137 +161.0019 1.129694 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +91.0429 5.553174 +155.0048 100 +156.0124 3.736072 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0386 7.320473 +68.0495 6.264518 +78.0338 0.574743 +79.0177 0.840785 +80.0492 1.475231 +92.0495 49.681767 +93.0573 24.3701 +94.0651 1.725043 +96.0443 1.581945 +99.0553 24.938588 +107.0603 2.804568 +108.0444 94.040572 +110.06 1.321564 +120.0558 1.159692 +121.0758 0.404031 +131.0606 0.666755 +132.0684 0.590873 +146.0711 3.765352 +147.0791 15.772611 +148.087 3.710054 +156.0115 100 +160.0869 22.583846 +161.002 1.995188 +176.0284 1.146871 +188.0819 3.733816 +190.0976 1.43558 +194.0382 1.554553 +254.0594 6.054156 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0386 39.437411 +68.0494 8.863638 +69.0336 0.561219 +72.0442 1.168028 +78.0338 0.875574 +79.0178 0.804456 +80.0495 7.033625 +92.0495 97.272654 +93.0573 24.055893 +96.0444 2.077559 +99.0553 15.754651 +107.0603 3.122356 +108.0444 100 +110.06 10.867819 +119.0608 0.613262 +120.0555 1.134377 +131.0608 0.699333 +132.0685 0.640791 +133.0638 0.492456 +143.0604 0.601487 +146.0712 4.686124 +147.0789 4.895522 +156.0113 3.538819 +160.0868 4.784323 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +65.0385 10.117026 +92.0494 3.09816 +93.0334 5.417878 +93.0572 10.310516 +94.0649 2.360444 +99.0552 9.385495 +107.0605 1.362482 +108.0443 38.973666 +134.06 100 +135.0679 0.926363 +136.0756 17.045308 +146.0712 7.512682 +147.0789 5.465843 +148.0865 2.381682 +150.0548 4.554678 +152.0703 0.669663 +156.0112 7.730885 +160.0867 15.805172 +161.0019 2.394363 +162.0661 13.982553 +176.0279 2.450046 +188.0818 12.509447 +189.0899 2.845151 +190.0974 4.570906 +194.0382 8.452756 +198.0217 33.236309 +201.0656 1.703342 +236.0479 1.55367 +296.0697 4.502973 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0386 17.453384 +68.0495 9.52821 +69.0335 0.608966 +78.0338 1.684932 +79.0178 0.88779 +80.0495 2.115802 +92.0495 67.573042 +93.0573 20.160857 +94.0652 0.887648 +96.0444 2.58503 +99.0553 20.009146 +107.0604 2.583845 +108.0444 100 +110.06 4.848776 +120.0559 1.186207 +121.076 0.412055 +131.0603 0.73569 +132.068 0.608506 +143.0604 0.461605 +146.0713 3.426098 +147.079 8.940995 +148.087 0.70347 +156.0114 24.896668 +160.0869 11.490622 +161.0016 0.883882 +173.058 0.596587 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0386 8.542548 +68.0495 7.7533 +78.0341 0.811288 +79.0179 1.091455 +80.0496 1.48387 +92.0495 49.385396 +93.0573 24.288354 +94.0651 1.596862 +96.0443 2.105214 +99.0553 25.192343 +107.0604 2.731722 +108.0444 97.381963 +110.0599 1.291864 +120.0554 0.947256 +131.0605 0.560751 +132.0679 0.479485 +146.0713 3.931613 +147.079 14.586704 +148.0868 2.765563 +156.0114 100 +160.0869 23.716167 +161.0016 1.377878 +173.0579 0.549609 +176.0276 0.977718 +188.0817 4.161894 +190.0973 1.419914 +194.0381 1.427261 +254.0581 4.0685 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +65.0386 72.312149 +68.0495 3.84763 +72.0444 0.649644 +78.0339 0.448032 +80.0495 20.350006 +92.0495 100 +93.0573 26.281931 +94.0652 0.892232 +96.0444 1.087455 +99.0553 9.415907 +106.0526 0.558404 +107.0604 2.435977 +108.0444 86.924644 +110.06 8.231759 +119.0603 1.007247 +131.0602 0.477199 +146.0713 4.524696 +147.0788 1.809392 +160.0868 1.628659 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +156.0125 34.251365 +252.0447 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +92.0505 0.509201 +156.0127 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +156.0127 100 +252.0454 5.615079 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +63.9625 37.221993 +92.0506 25.871606 +156.0128 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +156.0124 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +65.0386 100 +77.0385 4.143949 +79.0542 5.645574 +80.0494 8.660231 +92.0494 28.047667 +93.0335 4.099544 +93.0573 18.308417 +94.0651 7.832952 +99.0552 2.709919 +106.0651 8.207067 +107.0602 4.391654 +108.0443 40.372773 +110.0596 2.66786 +131.0604 2.862475 +132.0684 1.307198 +134.0601 12.751654 +146.0712 6.641604 +147.0792 3.645066 +160.0865 3.872493 +296.07 1.849641 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +65.0386 100 +79.054 2.784202 +80.0494 4.818328 +92.0494 20.693426 +93.0334 6.020235 +93.0572 18.01976 +94.0651 4.391097 +99.0552 7.446921 +106.0651 8.978918 +107.0603 4.731635 +108.0443 50.34732 +110.0597 1.957964 +131.0603 2.678047 +134.0599 57.865431 +143.06 1.522562 +146.0711 9.196283 +147.0789 8.577805 +156.0112 1.862931 +160.0869 12.374605 +176.0277 2.246436 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +198.0232 36.665933 +205.0171 3.857313 +294.0542 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +94.0651 8.968232 +99.0552 1.189441 +108.0444 4.762184 +134.06 10.288274 +136.0757 100 +146.0711 5.814104 +147.0791 2.197539 +148.0871 1.641403 +149.071 2.186968 +150.0548 1.911543 +151.0324 1.647458 +156.0113 2.943763 +160.0867 5.496683 +162.0656 1.416239 +172.087 1.993037 +176.0275 3.432628 +177.0114 1.570961 +188.0818 93.315894 +189.0896 15.431306 +190.0974 42.377325 +191.0816 2.569354 +193.043 2.529568 +194.0382 48.124831 +195.0221 3.983478 +198.0218 70.019018 +202.0974 9.828431 +203.082 1.531848 +214.0975 12.677342 +216.0325 1.61709 +218.0382 7.372573 +219.0223 2.325834 +230.0923 28.075109 +232.1079 16.335038 +236.0487 92.530654 +254.0593 12.621508 +278.0593 7.002296 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +57.0698 7.129228 +58.9949 2.041968 +71.0854 0.961608 +83.9904 3.226739 +84.9741 1.975689 +102.0008 100 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0138 0.808215 +105.0347 1.067386 +121.0293 1.954218 +141.0111 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +109.011 0.136858 +152.0165 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +53.0386 0.142318 +65.0388 0.222994 +77.0387 0.420767 +80.0495 3.630102 +90.0339 1.188853 +97.0106 0.478696 +105.0335 17.587957 +106.9949 0.306947 +109.0106 30.197019 +124.0216 1.255585 +134.0059 27.763638 +135.9978 0.403962 +152.0164 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +80.0495 0.427265 +105.0336 3.881075 +109.0107 9.218312 +124.0216 0.36141 +134.0059 5.549686 +152.0165 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +150.0017 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +130.0174 22.5457 +150.0021 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +150.0019 100 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +74.0056 0.138281 +183.057 0.168957 +198.0809 100 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +54.0337 1.696277 +55.029 5.062704 +56.0494 62.397681 +57.0698 2.874671 +58.065 7.30043 +68.0243 77.149168 +70.0399 2.446808 +74.0059 77.077903 +81.0447 21.68822 +83.0603 91.785955 +85.0106 1.027416 +85.0508 4.695486 +87.0262 4.60664 +91.0324 65.677354 +98.0712 0.944084 +99.0012 2.11712 +108.0556 100 +114.0371 8.90657 +116.0276 32.041719 +125.0821 13.797761 +127.0073 0.92881 +150.0773 8.614431 +156.0588 18.32193 +158.0495 1.851245 +168.0336 3.522392 +170.0493 4.75267 +171.0698 0.95793 +182.0491 1.164333 +198.0805 12.180474 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +55.029 0.269128 +56.0494 4.318429 +57.0697 0.163966 +58.065 0.85754 +68.0242 2.00611 +70.0401 0.155273 +74.0058 2.478895 +81.0447 1.663331 +83.0603 9.846456 +85.0103 0.16208 +87.0262 1.189685 +89.0418 0.255656 +91.0324 16.959485 +108.0556 9.253357 +114.0121 0.414015 +114.0371 1.691731 +116.0276 4.520298 +123.0666 0.290357 +125.0821 8.135253 +127.0067 0.186235 +143.0385 0.330761 +150.0773 4.605424 +152.0932 0.315289 +156.0337 1.805394 +156.0589 9.122476 +158.0495 0.529258 +168.0336 0.385178 +170.0494 2.472365 +171.0698 1.369494 +198.0807 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +138.0665 0.304379 +195.0878 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +53.0387 0.491011 +58.0288 4.171842 +77.0386 10.658929 +91.0543 6.034132 +92.0495 1.138466 +93.0574 0.972445 +94.0652 100 +95.0492 1.196857 +104.0622 1.020847 +105.0447 3.016875 +107.0854 1.364791 +117.0698 1.018153 +119.0728 1.170045 +120.0448 0.731815 +120.0806 0.552529 +121.0892 0.645486 +134.0965 2.300883 +136.1121 6.378322 +147.0924 0.529921 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +56.0493 6.227087 +68.0368 0.911415 +69.0446 24.684876 +81.0446 2.910163 +82.0526 2.669163 +83.0603 32.8646 +97.0395 1.512231 +109.0396 11.855344 +110.0712 45.322523 +111.0552 3.305933 +123.0426 36.895807 +136.05 1.466793 +138.066 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +195.0876 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +56.0494 0.45891 +69.0447 2.585509 +83.0603 2.445636 +109.0395 0.508362 +110.0712 8.968386 +111.0551 0.524448 +123.0429 0.974262 +138.0662 100 +195.0876 40.993816 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +94.0652 9.32665 +136.1122 48.711031 +151.0867 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +56.0494 2.152604 +67.029 0.337021 +69.0447 9.020368 +81.0446 0.709497 +82.0525 0.542032 +83.0603 10.926113 +97.0396 0.537252 +109.0397 4.661313 +110.0712 23.304189 +111.0551 1.630278 +123.0426 7.017447 +138.0661 100 +195.0871 11.326815 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +56.0495 2.271009 +69.0447 9.266171 +81.0447 0.920681 +83.0604 9.818999 +97.0396 0.584162 +109.0396 3.509617 +110.0713 21.479806 +111.0553 2.180332 +123.0426 6.892597 +138.0662 100 +195.0878 10.564976 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +94.0651 8.61583 +134.0966 0.161589 +136.1121 15.413012 +151.0866 40.016547 +162.0911 0.388899 +193.1336 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01286799999888899 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.119 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +134.0977 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +94.0652 8.673542 +134.0965 0.209376 +136.1122 14.269829 +151.0868 38.892263 +162.0915 0.3792 +193.1337 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +94.0647 0.581115 +136.1121 2.100199 +151.0872 4.661992 +193.1337 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +69.0447 0.345538 +110.0711 1.600309 +138.0661 100 +195.0874 2.311535 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +58.0285 1.040197 +77.0389 0.721882 +93.0571 0.385292 +94.0652 73.680767 +134.0965 2.907426 +136.1122 54.678438 +151.0867 100 +162.0913 2.254307 +193.133 40.777163 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +58.0287 2.309678 +77.0386 2.620226 +91.0542 2.358247 +92.0496 0.764691 +93.0575 0.614545 +94.0652 100 +95.0492 0.308871 +105.0447 0.78058 +107.0857 0.738248 +117.0696 0.511126 +119.0731 0.40585 +119.0855 0.249352 +120.0444 0.778926 +120.0806 0.193289 +121.0888 0.806609 +134.0964 4.200558 +136.1121 15.693529 +147.0916 0.989734 +151.0866 4.56031 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +94.0648 0.628079 +136.1121 1.628633 +151.0867 3.890279 +193.1337 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +58.0287 1.752035 +77.0385 0.952302 +91.0541 0.570062 +92.0496 0.601671 +94.0652 100 +107.0857 0.507427 +117.0695 0.282524 +120.0445 1.290644 +121.089 0.239668 +134.0965 4.643709 +136.1122 36.991918 +147.0918 0.950389 +151.0867 29.480739 +162.0915 0.659256 +193.1336 3.598186 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0179 0.321934 +57.0699 3.326826 +74.0238 0.170591 +126.9039 0.175517 +164.9197 100 +181.946 0.177688 +182.9304 0.16459 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0179 0.620729 +57.0699 5.303263 +74.0237 0.281439 +86.0965 0.316349 +96.0808 0.132727 +116.0709 0.175469 +126.904 0.200664 +155.0944 0.760255 +164.9197 100 +181.9459 0.446381 +182.9304 0.523657 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0178 0.225348 +57.0699 1.966228 +126.9043 0.282597 +164.9196 100 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +71.0602 0.101143 +171.0572 0.301207 +186.081 100 +242.1429 0.371899 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0179 0.589075 +57.0699 5.19916 +68.0495 0.127295 +74.0236 0.238987 +86.0965 0.202864 +96.0808 0.156544 +116.0707 0.172211 +126.9038 0.132171 +155.0941 0.701089 +164.9196 100 +181.9462 0.380649 +182.9302 0.539938 +195.9619 0.110761 +238.0089 0.112256 +281.9988 0.37155 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0179 1.860962 +57.0699 18.819236 +68.0495 0.545265 +74.0237 0.818172 +82.0653 0.148147 +86.0965 0.970708 +96.0809 0.511839 +100.0757 2.477625 +110.0965 0.385714 +111.1046 0.238663 +116.0707 1.238652 +155.0941 4.177672 +164.9196 100 +181.9462 0.855722 +182.9302 2.26084 +195.9617 0.420405 +238.0088 2.947682 +281.9986 33.489196 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0179 0.314725 +57.0699 3.14334 +74.0237 0.12039 +126.9035 0.167446 +164.9196 100 +181.9464 0.138786 +182.9307 0.12096 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +57.0698 0.336624 +68.0244 4.662064 +71.0604 3.862104 +74.0059 1.313796 +85.051 1.224178 +91.0326 12.00246 +96.0557 6.024678 +102.0374 0.53117 +110.0461 0.511177 +113.0823 2.483042 +116.0279 3.949953 +138.0776 6.667045 +144.0591 5.648099 +158.0497 6.530898 +171.0577 0.217773 +186.0811 100 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +68.0242 0.24722 +71.0601 0.482858 +74.0057 0.24069 +91.0324 1.572483 +96.0558 0.516347 +113.0821 0.240466 +116.0273 0.223928 +138.0773 0.767146 +144.0592 0.692948 +158.0495 1.581403 +171.0568 0.24481 +186.081 100 +242.144 19.267713 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +186.0809 49.938348 +227.1197 0.12052 +242.1435 100 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0139 4.256686 +141.0115 100 +169.0429 2.837576 +213.0315 0.170218 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +171.0572 0.141855 +186.0809 100 +242.1431 0.190988 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0138 2.060631 +141.0114 100 +169.0426 0.3589 +213.0319 2.198106 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0137 1.386239 +141.0113 100 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0139 0.757952 +141.0114 100 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +105.0346 3.845707 +121.0297 5.363656 +141.0111 100 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0137 0.78729 +141.0112 100 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0138 1.731386 +141.0113 100 +213.0325 1.083881 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +105.0344 1.298452 +121.0298 2.14172 +141.0111 100 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +61.979 0.529226 +68.0243 6.712663 +79.0058 11.792536 +104.001 15.097449 +110.0461 4.766554 +128.0566 1.188999 +146.0228 100 +188.0695 24.046832 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +104.0011 0.202322 +146.0226 11.306138 +188.0699 100 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +57.0698 0.169899 +68.0243 4.459638 +71.0604 3.888106 +74.0059 1.353376 +85.0509 1.09015 +91.0325 12.262614 +96.0556 5.12767 +102.0372 0.68853 +110.0461 0.439322 +113.0822 2.565931 +116.0277 3.806981 +138.0774 5.955695 +140.0935 0.162199 +144.0591 4.874792 +158.0495 6.904588 +171.0572 0.319562 +186.0809 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +58.0288 1.913916 +77.0388 0.988137 +91.0541 0.587817 +92.0495 0.624363 +93.0574 0.375457 +94.0652 100 +105.0447 0.266579 +107.0851 0.441681 +120.0449 1.102052 +134.0964 5.142372 +136.1121 35.979231 +147.0918 0.829157 +151.0866 28.685948 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +109.0106 100 +134.0062 12.909265 +152.0171 5.143289 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0138 3.925388 +141.0114 100 +169.0423 1.586207 +213.032 0.198702 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +186.0809 47.742204 +242.1437 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +58.0288 2.602714 +77.0386 2.662254 +91.0543 2.444043 +92.0494 1.062354 +94.0652 100 +95.0487 0.329128 +105.0449 0.737055 +107.0854 0.61754 +117.0695 0.419696 +119.0733 0.450183 +120.0446 1.227412 +121.0889 0.550305 +134.0965 3.548538 +136.1122 16.39851 +147.0919 0.913638 +151.0863 4.319521 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +53.0386 1.008735 +63.0229 1.125381 +65.0386 1.385109 +68.9793 0.267847 +77.0386 2.399 +80.0495 12.139682 +81.0335 0.307174 +90.0339 9.924525 +92.9793 0.34188 +97.0107 1.553568 +105.0336 48.857416 +106.9951 2.878022 +108.003 0.508678 +109.0108 64.412189 +119.0368 0.196279 +124.0216 2.096695 +132.9982 0.933144 +134.006 79.749992 +135.0013 0.675897 +135.9978 1.663835 +152.0166 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +80.0495 0.559027 +105.0335 3.942005 +109.0107 9.479574 +124.0217 0.352768 +134.0059 5.900373 +152.0165 100 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +57.0698 1.333312 +68.0243 42.902055 +71.0604 25.516306 +74.0059 10.360962 +85.0509 9.255533 +91.0325 46.58142 +96.0556 34.117943 +102.0372 2.147179 +110.0461 4.873156 +113.0822 8.986281 +116.0277 25.979121 +138.0775 23.728793 +144.059 21.571436 +158.0496 18.610544 +171.0576 0.712844 +186.0811 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +53.0386 0.761241 +63.023 1.279511 +65.0386 1.247054 +68.9792 0.332581 +77.0387 2.857811 +80.0495 12.767729 +81.0337 0.370077 +90.0339 9.425247 +92.9797 0.201534 +97.0108 1.820294 +105.0335 48.319744 +106.9951 2.877437 +108.0029 0.642591 +109.0107 64.263812 +119.037 0.362268 +124.0217 1.916301 +132.9981 0.798658 +134.0059 78.135003 +135.0016 0.578581 +135.9979 2.022409 +152.0165 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +134.0062 0.418645 +152.0165 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +105.0335 0.306699 +109.0107 1.321448 +134.0059 0.407809 +152.0165 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +53.0385 0.102793 +65.0386 0.188472 +77.0386 0.325017 +80.0495 3.204057 +90.0339 0.81961 +97.0108 0.353181 +105.0336 17.403822 +106.995 0.253885 +109.0107 28.972117 +124.0216 0.99098 +134.006 27.904931 +135.0015 0.111078 +135.9978 0.432561 +152.0166 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +152.0165 100 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0136 0.337517 +121.0293 0.272252 +141.0112 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +150.0019 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +138.0662 4.145782 +195.0879 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +150.0023 100 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +198.0807 50.294665 +254.1432 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01286799999888899 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.119 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +134.0977 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01286799999888899 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.119 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +134.098 100 + +# SampleName = Benzisothiazolone (BIT) +# InChI = InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +# InChIKey = DMSMPAJRVJJAGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000010100000000000001010000100010101000010001000010010001001100111100000000010100011000001000001100011111000000000000000000000000000 +109.0106 100 +134.0055 17.216749 +152.0165 3.787556 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +57.07 1.922884 +68.0244 100 +71.0605 42.277753 +74.0059 28.599263 +85.051 15.709059 +91.0325 46.594931 +96.0557 48.585296 +102.0373 1.664103 +110.0462 9.613809 +113.0823 7.609673 +116.0278 41.136024 +138.0775 16.585518 +144.0591 15.9443 +158.0497 12.537133 +186.0819 30.595442 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +94.0652 8.75742 +136.1122 51.190961 +151.0867 100 +162.0915 0.288543 +193.1336 1.57972 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +110.0713 2.13709 +138.0662 100 +195.0877 15.196972 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +198.0808 53.095055 +254.1434 100 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +198.0805 1.447343 +254.1433 100 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +198.083 1.659503 +254.1435 100 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +56.0494 0.379811 +68.0243 0.181518 +74.0057 0.267416 +81.045 0.123383 +83.0603 1.053077 +91.0324 2.64365 +108.0556 0.790975 +114.0371 0.255505 +116.0277 0.447652 +125.0821 1.184944 +150.0773 0.489848 +156.0339 0.423625 +156.059 0.900749 +170.0493 0.465813 +171.07 0.370306 +198.0807 100 +254.1433 13.659094 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01286799999888899 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.119 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +134.0977 100 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0177 0.127053 +57.0699 0.951701 +126.904 1.416506 +164.9196 100 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +55.029 2.893466 +56.0494 42.041329 +57.0698 2.343981 +58.065 5.843323 +68.0243 27.212616 +70.0398 1.804989 +74.0058 31.902549 +81.0447 15.382954 +83.0603 78.878405 +85.0108 1.308131 +85.0508 1.537108 +87.0262 7.351803 +89.0418 1.487087 +91.0324 87.311931 +98.0712 0.977448 +99.0011 1.03234 +108.0556 83.800329 +114.0118 1.120654 +114.0371 11.621263 +116.0276 31.445436 +123.0666 1.813255 +125.0821 29.48039 +143.0379 0.956349 +150.0773 19.331576 +152.0932 1.0563 +156.0336 3.74091 +156.0589 37.067172 +158.0489 2.114877 +168.0337 3.61668 +170.0493 9.913059 +171.0692 0.911658 +198.0806 100 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +74.0237 0.789236 +82.0651 1.204652 +86.0967 1.44935 +96.0807 6.618558 +100.0757 4.397838 +110.0964 5.854956 +111.1042 4.475871 +116.0707 7.669291 +154.9352 6.857725 +155.0941 76.081591 +164.9196 98.434185 +181.9463 11.239072 +182.9302 51.276331 +195.9619 12.24908 +238.0087 100 +251.9884 6.037121 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +198.0808 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +56.0494 0.590567 +69.0447 2.725394 +82.0525 0.232865 +83.0603 3.218377 +109.0396 1.006824 +110.0712 11.048935 +111.0554 0.653122 +123.0426 1.175071 +138.0662 100 +195.0877 44.415398 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0179 1.797285 +57.0699 19.706615 +68.0497 0.336345 +74.0237 0.743353 +82.0653 0.284184 +86.0965 1.157566 +96.0808 0.492947 +100.0757 2.387458 +110.0965 0.519033 +116.0707 1.351635 +140.0704 0.119783 +155.0942 4.891854 +164.9196 100 +181.9463 0.913107 +182.9302 2.280688 +195.9625 0.614342 +238.0087 3.384431 +281.9987 32.015509 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +57.0699 0.870543 +68.0243 41.295198 +71.0604 24.421897 +74.0059 11.506115 +85.0509 10.003197 +91.0325 46.783841 +96.0557 35.883332 +102.0372 1.651706 +110.0461 4.852123 +113.0822 8.691409 +116.0277 26.080078 +138.0774 25.441468 +140.0929 0.6389 +144.059 22.136881 +158.0495 19.748033 +170.0497 0.426603 +171.0575 0.799021 +186.0809 100 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +57.0699 0.392912 +126.904 5.669285 +164.9196 100 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +57.0698 1.471902 +68.0243 100 +71.0604 41.772346 +74.0059 29.423281 +85.0509 17.030977 +91.0324 47.917664 +96.0556 45.611382 +102.0372 0.968475 +110.0461 10.500784 +113.0822 7.377989 +116.0277 41.974142 +138.0774 16.709317 +144.0589 17.291507 +158.0495 12.678067 +170.05 0.560258 +171.0575 0.471088 +186.0807 23.900222 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +57.0698 0.114144 +68.0243 0.37274 +71.0603 0.431609 +74.0057 0.104738 +91.0325 1.706887 +96.0556 0.488446 +113.0822 0.154887 +116.0278 0.380947 +138.0774 0.718511 +144.0591 0.663566 +158.0496 1.191939 +171.057 0.241665 +186.0808 100 +242.1434 17.193626 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +69.0448 0.38798 +83.0601 0.334632 +110.0714 1.869442 +138.0662 50.435528 +195.0878 100 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +68.0242 0.514937 +79.0058 0.968948 +104.001 1.399847 +110.046 1.170642 +146.0228 100 +152.0928 0.205009 +172.0377 0.119606 +188.07 6.867401 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +105.0345 0.520955 +121.0293 1.385078 +141.0113 100 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0138 5.422289 +141.0113 100 +169.0427 0.448174 +213.0325 54.958443 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +138.0661 3.693034 +195.0877 100 + +# SampleName = Mecoprop +# InChI = InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) +# InChIKey = WNTGYJSOUMFZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004107999984626076 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0324 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000110000000001001100000010000100011010011010100101101111000000000000000000000000000 +71.0138 4.024252 +141.0113 100 +169.0423 0.716139 +213.0324 53.320006 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +69.0446 0.228375 +83.0605 0.27285 +110.0712 2.046056 +111.0555 0.197427 +138.0662 49.783819 +195.0877 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +56.0494 6.515152 +67.0291 0.923917 +68.0368 1.350538 +69.0447 23.000571 +81.0447 1.98003 +82.0525 2.974176 +83.0603 29.861228 +109.0396 12.293347 +110.0712 38.884466 +111.0552 3.3165 +123.0426 35.180033 +136.0506 1.101332 +138.0661 100 +195.087 2.221644 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +186.0827 3.083887 +227.119 0.203778 +242.1436 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +53.0386 0.5874 +58.0287 3.921823 +77.0386 10.553154 +91.0543 5.648943 +92.0496 1.10074 +93.0573 1.608349 +94.0652 100 +95.0492 1.182127 +104.0621 0.849041 +105.0447 3.0778 +107.0856 0.820181 +117.07 0.7633 +119.073 0.97722 +119.0856 0.226118 +120.0443 0.499281 +120.0809 0.60778 +121.0886 0.802533 +134.0965 2.385094 +136.1121 6.165232 +147.0917 0.91157 +151.0864 0.289523 + +# SampleName = Terbutryn +# InChI = InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = IROINLKCQGIITA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000000000000000101000000011011011000000100001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +186.0812 2.316873 +227.1205 0.144552 +242.1435 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03913199998351047 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.1335 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +58.0288 0.892258 +77.0385 0.617636 +94.0652 76.147389 +120.0444 0.546948 +134.0964 3.147127 +136.1122 59.016503 +151.0867 100 +162.0914 2.391624 +193.1337 49.06954 + +# SampleName = 3-Phenoxybenzylalcohol +# InChI = InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 +# InChIKey = KGANAERDZBAECK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.091 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000100110000000000011100000000001100011100001011010101001111000000000000000000000000000 +65.0387 100 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +57.0698 0.438296 +59.0491 0.949423 +70.04 100 +83.0855 0.76762 +115.0543 0.189391 +125.0153 10.1832 +139.0309 1.582833 +151.031 7.213948 +165.0467 2.288393 +179.0623 0.684459 +308.1519 6.408237 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +68.0243 1.813324 +79.0057 2.334833 +104.0009 4.525428 +110.0462 1.509632 +128.0567 0.488539 +146.0228 90.807717 +188.0698 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +169.0459 1.446753 +220.0684 55.848425 +238.079 100 +289.101 34.06874 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0345 100 +169.0658 13.871305 +213.0554 1.661198 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +308.1526 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +70.04 56.398577 +82.04 4.091394 +83.0475 1.831145 +101.0386 2.880902 +121.0449 73.965856 +127.0354 77.152968 +129.0447 32.98067 +139.0355 100 +141.0146 11.768348 +141.0511 43.778446 +146.0402 2.881214 +147.0355 7.068394 +149.0397 1.952232 +151.0354 72.736331 +164.0425 2.004175 +166.0464 6.49212 +169.0461 35.909944 +173.0511 11.92123 +177.0463 1.703097 +193.0571 2.558337 +200.0617 6.232966 +220.0683 12.363342 +238.0809 2.845604 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +68.0243 1.644194 +79.0057 2.581569 +104.0009 4.704839 +110.046 1.409801 +128.0566 0.43334 +146.0228 89.526933 +172.0387 0.120004 +188.0696 100 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0344 3.729166 +167.0495 0.280751 +169.066 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +139.0347 0.252611 +169.0459 0.597075 +220.0683 55.593558 +238.0789 100 +289.1009 33.851867 + +# SampleName = 3-Phenoxybenzylalcohol +# InChI = InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 +# InChIKey = KGANAERDZBAECK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.091 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000100110000000000011100000000001100011100001011010101001111000000000000000000000000000 +171.0804 53.053613 +183.0805 100 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +61.979 0.27084 +68.0243 6.345289 +79.0057 11.488669 +104.0009 15.56605 +110.046 5.437687 +128.0565 1.216912 +146.0228 100 +188.0697 26.301225 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0345 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +68.0254 8.418787 +108.0202 0.719972 +122.0361 2.065258 +149.059 0.374355 +191.0688 100 +202.0429 0.389064 +222.048 1.12706 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +67.0301 1.092136 +68.0255 87.169684 +94.0412 4.147622 +108.0204 8.762138 +122.0362 12.256646 +191.069 100 +202.0427 1.301571 +222.0494 1.401221 + +# SampleName = 3-Phenoxybenzylalcohol +# InChI = InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 +# InChIKey = KGANAERDZBAECK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.091 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000100110000000000011100000000001100011100001011010101001111000000000000000000000000000 +171.0802 21.755574 +183.0801 100 + +# SampleName = 3-Phenoxybenzylalcohol +# InChI = InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 +# InChIKey = KGANAERDZBAECK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.091 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000100110000000000011100000000001100011100001011010101001111000000000000000000000000000 +171.0802 75.306711 +183.0802 100 + +# SampleName = Clotrimazole +# InChI = InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H +# InChIKey = VNFPBHJOKIVQEB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0022240000134843285 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1153 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001010100010101000000001000000100010000100000001110010000000010010000101100101000001010011101000000000000000000000000000 +165.0698 100 +278.0835 71.977612 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +122.096 0.154388 +163.123 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +68.0255 100 +93.0144 2.749483 +94.0411 3.712814 +108.0204 4.175159 +113.0211 1.636485 +122.0361 1.103892 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0342 2.244531 +169.0658 10.781394 +213.0556 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +68.0255 6.891334 +108.0203 0.772785 +122.0361 1.480663 +191.069 100 +222.0487 1.168141 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +68.0255 100 +93.0144 2.655004 +94.041 3.308901 +108.02 2.542358 +113.0207 1.119118 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0345 100 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0345 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +67.0304 0.725001 +68.0255 79.948907 +94.0409 2.269924 +108.0203 4.748347 +122.036 8.384888 +191.0688 100 +202.0422 1.290449 +222.0487 0.904932 + +# SampleName = Clotrimazole +# InChI = InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H +# InChIKey = VNFPBHJOKIVQEB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0022240000134843285 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1153 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001010100010101000000001000000100010000100000001110010000000010010000101100101000001010011101000000000000000000000000000 +278.0835 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +191.0689 100 +222.0488 0.180839 + +# SampleName = Clotrimazole +# InChI = InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H +# InChIKey = VNFPBHJOKIVQEB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0022240000134843285 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1153 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001010100010101000000001000000100010000100000001110010000000010010000101100101000001010011101000000000000000000000000000 +165.0699 100 +277.0781 61.189928 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +70.04 49.501779 +125.0153 1.231371 +139.0307 0.542781 +151.0312 1.078683 +165.0471 0.509688 +308.1523 100 + +# SampleName = 3-Phenoxybenzylalcohol +# InChI = InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 +# InChIKey = KGANAERDZBAECK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.091 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000100110000000000011100000000001100011100001011010101001111000000000000000000000000000 +65.0386 83.855067 +153.0696 100 +183.0803 74.194736 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +148.112 12.410514 +310.1416 100 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +122.0965 1.431574 +132.0809 0.740968 +163.123 100 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +61.9792 5.52761 +68.0243 55.114975 +79.0058 73.957942 +85.0508 0.417851 +104.001 100 +110.046 14.226996 +128.0566 1.695332 +146.0227 80.600026 +188.0691 0.611195 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +79.054 0.277789 +103.0543 0.174304 +105.0699 11.009126 +107.073 21.355457 +115.0541 0.395497 +117.0573 16.499903 +120.0808 4.502732 +121.0886 0.513245 +122.0964 94.614509 +123.081 0.312518 +131.0725 0.560139 +132.0807 52.440778 +133.076 1.931888 +136.1122 0.805274 +148.1002 0.190356 +163.1229 100 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +57.0697 0.344883 +59.0491 1.037608 +70.04 100 +83.0853 0.59154 +125.0153 9.806229 +139.0309 1.419103 +151.031 7.241519 +165.0466 2.316771 +308.1528 8.268997 + +# SampleName = 3-Phenoxybenzylalcohol +# InChI = InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 +# InChIKey = KGANAERDZBAECK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.091 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000100110000000000011100000000001100011100001011010101001111000000000000000000000000000 +171.0804 89.887658 +183.0798 100 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +77.0386 0.920396 +79.0542 2.809014 +95.0853 0.320681 +103.0542 2.338609 +105.0699 51.342541 +106.065 1.757079 +107.073 88.481081 +115.0542 0.970279 +117.0573 50.342311 +120.0808 6.587353 +121.0885 1.20948 +122.0964 100 +123.0805 0.665755 +130.0655 0.457598 +131.0729 1.765217 +132.0808 55.069071 +133.076 4.290103 +136.1125 0.290452 +148.0996 0.323957 +163.123 31.686364 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +77.0387 3.660862 +79.0542 10.722962 +91.0542 0.42101 +95.0488 0.323503 +103.0542 7.93189 +105.0699 61.476874 +106.0651 6.193378 +107.0729 100 +115.0538 0.650038 +117.0573 47.756753 +120.0809 4.121669 +121.089 1.156613 +122.0965 32.375594 +130.065 0.728286 +131.073 1.673006 +132.0808 18.485349 +133.076 2.817301 +147.0912 0.380673 +163.1234 3.690931 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +139.0311 43.705143 +151.0309 79.524733 +165.046 51.22068 +181.0786 18.690209 +290.1418 100 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +117.0576 0.87446 +120.0808 4.869132 +121.0881 0.192837 +122.0964 100 +132.0808 44.794318 +134.0958 0.229416 +136.112 0.63752 + +# SampleName = 3-Phenoxybenzylalcohol +# InChI = InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 +# InChIKey = KGANAERDZBAECK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.091 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000100110000000000011100000000001100011100001011010101001111000000000000000000000000000 +171.08 27.691569 +183.0801 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +68.0255 100 +93.0146 2.832577 +305.0961 1.574661 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +77.0386 3.763744 +79.0542 9.417893 +91.0542 0.365286 +95.049 0.50341 +95.0856 0.401485 +103.0542 7.592724 +105.0699 61.164485 +106.0651 4.748265 +107.073 100 +115.0542 0.727391 +117.0573 50.075944 +120.0808 4.113802 +121.0887 1.401358 +122.0964 32.552284 +123.0805 0.256178 +130.0652 0.866767 +131.0729 1.487349 +132.0808 18.428654 +133.076 2.876652 +136.1119 0.126434 +147.0916 0.534541 +148.0993 0.160707 +163.123 3.017773 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +91.0543 100 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +70.04 50.1543 +125.0151 1.213698 +139.0311 0.461885 +151.0309 1.171879 +165.047 0.298975 +308.1526 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +70.04 21.204775 +121.0451 1.988684 +127.0355 9.088549 +139.0354 7.435771 +141.0147 1.449025 +141.0511 10.814923 +151.0354 5.108575 +166.0468 1.094397 +169.0461 79.827716 +173.0506 0.915218 +177.0458 0.615077 +193.0567 1.244646 +200.062 3.66526 +220.0683 100 +238.0787 68.991236 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +91.0542 100 +117.0699 99.82952 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +121.0284 0.75818 +138.9942 2.734687 +233.0365 100 +273.0675 11.063196 +319.0729 10.540891 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +77.0384 0.117644 +79.0541 0.298043 +105.0698 9.818598 +106.0648 0.297301 +107.0729 19.813477 +115.0541 0.428342 +117.0573 15.358402 +120.0807 3.449401 +121.0886 0.343309 +122.0964 91.878564 +131.073 0.38372 +132.0807 52.752707 +133.0759 1.644092 +136.1119 0.606736 +148.0995 0.207873 +163.1229 100 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +148.112 12.51348 +310.1412 100 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +148.112 100 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +105.0699 0.351565 +107.073 0.645912 +117.0574 0.811436 +120.0807 0.711524 +122.0964 17.816761 +132.0807 9.479172 +163.123 100 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +61.9791 1.394138 +68.0243 21.163604 +79.0058 34.033651 +104.001 45.34348 +110.0461 10.227823 +128.0568 1.976806 +146.0228 100 +188.0702 6.034409 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +188.0698 100 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +61.9791 5.551142 +68.0243 53.322392 +79.0058 75.157461 +104.001 100 +110.0461 14.662782 +128.057 1.659563 +146.0227 76.813994 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +79.0052 0.113622 +104.0009 0.323529 +146.0228 12.240536 +188.0696 100 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +146.0232 1.177324 +188.0696 100 + +# SampleName = 3-Phenoxybenzylalcohol +# InChI = InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 +# InChIKey = KGANAERDZBAECK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.091 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000100110000000000011100000000001100011100001011010101001111000000000000000000000000000 +171.0803 80.916441 +183.0803 100 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0345 6.628233 +167.0502 0.504115 +169.0661 100 +213.0554 0.316413 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +61.9791 1.081314 +68.0243 19.8226 +79.0057 32.334737 +85.0508 0.396872 +104.0009 44.063397 +110.046 9.065702 +128.057 0.979798 +146.0227 100 +188.0695 6.284888 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +68.0243 0.347559 +79.0058 0.852901 +104.001 1.034339 +110.0461 1.297161 +146.0228 100 +152.0931 0.185402 +188.0696 2.455537 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +171.0802 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +70.04 8.649922 +127.0357 0.440259 +141.0512 0.863299 +151.0348 0.487501 +169.0461 15.562711 +220.0683 82.687801 +238.0788 100 +289.1008 6.553167 +307.1115 36.128609 + +# SampleName = 3-Phenoxybenzylalcohol +# InChI = InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 +# InChIKey = KGANAERDZBAECK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.091 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000100110000000000011100000000001100011100001011010101001111000000000000000000000000000 +153.0694 52.40418 +171.0811 44.532913 +183.0803 100 + +# SampleName = 3-Phenoxybenzylalcohol +# InChI = InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 +# InChIKey = KGANAERDZBAECK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.091 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000100110000000000011100000000001100011100001011010101001111000000000000000000000000000 +171.0803 100 +183.0803 97.408978 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +171.0799 100 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +171.0803 100 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0343 2.930781 +169.066 13.343081 +213.0557 100 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0346 100 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0345 100 +169.0658 13.925524 +213.056 1.646028 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0345 100 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0344 59.085127 +169.0657 100 +213.0553 52.313108 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +55.0541 0.291306 +57.0699 1.166184 +59.0491 2.882099 +70.04 100 +83.0856 0.867134 +103.0543 0.841154 +115.0542 2.700697 +116.0621 4.818766 +125.0153 25.66774 +129.0699 0.689395 +130.0778 1.38733 +139.0309 1.515147 +143.0602 0.689063 +151.031 4.759579 +165.0466 0.456596 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0345 100 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +57.0698 0.616625 +59.0491 3.149172 +70.04 100 +89.0387 1.026121 +103.0539 1.858403 +115.0541 3.996751 +116.062 6.969398 +125.0152 29.472593 +130.078 1.262574 +143.0603 0.569769 +151.0309 1.859746 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +55.0542 0.487181 +57.0699 0.875853 +59.0491 2.505604 +70.04 100 +83.0856 0.992696 +103.0542 0.257263 +115.0542 1.368435 +116.0621 1.268866 +125.0153 19.422988 +129.0695 0.278889 +130.0778 0.499545 +139.0309 1.917501 +143.0607 0.263819 +151.0309 9.057395 +165.0465 1.764358 +179.062 0.384206 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +55.0541 0.342462 +57.0699 0.742142 +59.0492 1.921796 +70.04 100 +83.0858 0.802544 +115.0542 0.795774 +116.0624 1.590701 +125.0153 19.424727 +139.0311 2.029679 +151.0311 9.667626 +165.0468 1.635042 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +70.0398 0.911263 +125.0147 0.159958 +308.1525 100 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +55.0542 0.417249 +57.0698 1.004367 +59.0491 2.893107 +70.04 100 +83.0854 0.462744 +103.0542 0.888798 +115.0541 2.158725 +116.062 4.768849 +125.0152 25.221315 +129.0701 0.711765 +130.0777 1.651265 +139.031 1.529393 +143.0602 0.59299 +151.0309 5.484686 +165.0467 0.440205 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +57.0698 0.562658 +59.0491 2.836939 +70.04 100 +83.0855 0.252042 +89.0385 0.951288 +103.0542 1.252743 +115.0542 3.718061 +116.0621 6.035888 +125.0153 29.684221 +129.0699 0.867324 +130.0777 1.148686 +139.031 0.639453 +143.0605 0.438061 +151.0309 1.314696 +308.153 0.39094 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +70.0401 47.075127 +82.0399 2.19608 +83.0481 0.841445 +121.0449 31.024887 +127.0355 47.024256 +129.0447 5.843774 +139.0355 58.427583 +141.0147 7.325851 +141.0511 40.628169 +149.0402 1.377913 +151.0355 39.380336 +164.0429 1.009323 +166.0462 5.720512 +169.0461 100 +173.051 9.771175 +177.0458 3.135766 +193.0573 4.658427 +200.0619 15.215597 +220.0683 59.864082 +238.0789 21.009147 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +125.0151 31.71415 +139.0308 35.676462 +151.0309 78.808399 +165.0464 46.956133 +181.0778 16.390528 +290.1414 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +220.0682 3.901813 +238.0779 6.288966 +289.1011 2.07924 +307.1118 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +70.04 45.876571 +82.0398 1.541568 +83.0477 1.24906 +121.0448 29.614829 +127.0354 50.623184 +129.0447 5.270673 +139.0354 55.451827 +141.0147 6.214573 +141.0511 42.806203 +149.0396 1.732048 +151.0354 39.146013 +164.0428 0.803107 +166.0463 5.798156 +169.0461 100 +173.051 8.694427 +177.0462 3.745104 +193.0573 4.436492 +200.0619 11.81002 +220.0682 63.050408 +238.0786 19.408947 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +70.04 65.200249 +75.0229 1.331483 +82.04 3.904038 +83.0479 1.487666 +91.0544 1.602006 +101.0386 2.422443 +119.0493 1.455704 +121.0449 75.265835 +127.0354 81.930157 +129.0448 35.580784 +139.0354 100 +141.0147 14.222529 +141.0511 47.656512 +146.04 3.14342 +147.0353 8.153595 +151.0354 73.96691 +166.0463 7.689034 +169.046 39.44417 +173.0512 14.146223 +177.046 2.977475 +193.0572 1.979071 +200.0619 7.635703 +220.0672 6.506591 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +55.0178 1.57782 +70.04 71.615029 +75.0229 7.358815 +77.0386 7.580233 +82.04 4.504609 +83.048 2.157654 +91.0543 2.646828 +101.0386 9.984538 +115.0353 3.798054 +119.0293 3.598108 +119.0492 3.663992 +121.0448 72.443074 +127.0354 99.549915 +129.0447 87.360008 +139.0354 100 +141.0146 14.502728 +141.0259 3.062686 +141.051 28.858363 +146.04 3.175827 +147.0353 31.295611 +151.0354 94.256534 +166.0462 4.04287 +169.046 9.189159 +173.0509 7.202823 +238.0806 3.428443 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +108.0204 0.134319 +191.069 100 +222.0485 0.357418 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +68.0255 3.884967 +108.0205 0.664313 +122.0365 0.50426 +191.0689 100 +222.0482 0.851677 +305.0971 5.303877 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +68.0255 3.016157 +94.0409 0.215651 +108.0204 0.367881 +122.0362 0.623608 +191.069 100 +222.048 0.740757 +305.0968 4.646065 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +68.0255 100 +94.0411 4.801638 +108.0204 6.006363 +122.0361 4.249438 +191.0687 12.391351 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +68.0255 100 +93.0145 8.131331 +94.0413 2.961119 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010556000006545219 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0968 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +67.0304 0.626853 +68.0255 100 +93.0149 0.828917 +94.0411 2.652589 +108.0202 3.360436 +113.021 0.805929 +122.0359 1.915708 +191.0686 9.945881 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +117.0571 1.15922 +120.0807 5.077043 +122.0965 100 +132.0808 44.860073 +134.0962 0.279008 +136.1127 0.586919 + +# SampleName = Clotrimazole +# InChI = InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H +# InChIKey = VNFPBHJOKIVQEB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0022240000134843285 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1153 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001010100010101000000001000000100010000100000001110010000000010010000101100101000001010011101000000000000000000000000000 +277.0776 100 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +105.0698 0.451831 +107.073 0.839625 +117.0573 0.836323 +120.0808 0.776653 +122.0964 17.88869 +132.0808 9.723651 +136.1124 0.131569 +163.1229 100 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +77.0388 0.862177 +79.0543 3.520054 +103.0542 3.123763 +105.0699 54.154583 +106.0652 2.153609 +107.0729 88.89241 +115.0542 1.1296 +117.0573 50.927009 +120.0808 6.71428 +121.0885 1.290148 +122.0964 100 +123.0802 0.56953 +130.0651 0.454723 +131.073 1.18047 +132.0808 56.484466 +133.0761 4.202007 +163.123 29.731629 + +# SampleName = 3-Phenoxybenzoic acid +# InChI = InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) +# InChIKey = NXTDJHZGHOFSQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000000100011110001010100101001111000000000000000000000000000 +93.0345 58.852029 +169.0659 100 +213.0557 55.425896 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +163.1229 100 + +# SampleName = N'-(2,4-Dimethylphenyl)-N-methylformamidine +# InChI = InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) +# InChIKey = JIIOLEGNERQDIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000011000000000000001000000000000000000100000010010000000000101000001101000111100001010111101000000000000000000000000000 +122.0965 1.157877 +132.0808 0.539635 +163.123 100 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +148.112 100 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +121.0285 44.43495 +138.9947 100 +233.0365 62.5803 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +139.0064 0.399382 +233.0363 27.635614 +273.068 0.883614 +319.0738 1.029694 +361.1202 100 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +59.0492 0.99976 +65.0385 2.019007 +86.9996 3.136522 +93.0336 2.156249 +110.9997 3.619148 +121.0284 49.75791 +121.0396 8.470041 +129.0096 1.07946 +138.9946 100 +139.0061 28.925114 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +121.0283 4.465398 +138.9945 11.75895 +233.0364 100 +361.12 3.094588 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +50.015 1.93037 +51.0229 1.777983 +59.049 1.680105 +65.0385 10.042937 +75.0228 3.562753 +86.9996 9.764798 +93.0333 7.986858 +110.9996 12.859162 +111.0439 1.318729 +121.0284 53.169085 +121.0396 20.527628 +129.01 4.434094 +138.9945 88.808948 +139.0056 100 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +59.0492 1.362862 +65.0385 3.305439 +86.9995 3.111114 +93.0335 1.403175 +110.9995 2.153631 +121.0284 52.854187 +121.0396 7.506958 +129.0102 2.262153 +138.9945 100 +139.0057 33.48407 +353.1142 1.075497 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.022 100 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +121.0284 4.197371 +138.9945 10.444012 +233.0365 100 +361.12 2.58919 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +121.0284 40.383593 +138.9945 100 +233.0362 56.625978 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +121.0284 2.191961 +138.9944 5.204232 +233.0366 100 +319.0732 3.784629 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +56.0494 0.747142 +58.0651 0.606797 +70.0653 0.125132 +77.0382 0.104447 +91.0543 0.326205 +96.0683 0.321925 +104.0494 0.760278 +105.0336 0.108134 +106.0652 0.231571 +117.0575 0.114807 +117.0699 0.172492 +118.0652 0.541654 +120.0807 0.496731 +130.0652 0.61755 +131.073 1.154797 +132.0808 0.539527 +133.0757 0.241555 +134.0964 0.118275 +135.0557 0.125176 +144.0808 1.260701 +145.0647 0.44028 +146.0838 1.132233 +146.0964 0.459396 +147.0917 2.291665 +148.0758 0.301301 +149.0709 0.183378 +157.0524 0.118823 +161.1073 3.036628 +172.0756 0.437022 +174.0788 1.22122 +189.1023 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +53.0385 1.412305 +77.0386 40.804457 +79.0542 100 +81.0334 0.336997 +91.0545 0.286917 +93.0572 0.458769 +95.0491 4.315111 +105.0447 11.206758 +106.0651 77.405928 +107.0729 5.083105 +121.0757 0.505173 +135.0916 0.614068 +136.0994 0.646565 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022688000001380715 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +213.0706 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.0215 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.0216 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.0215 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.0217 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.0213 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +189.1023 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.0214 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +53.0384 0.797078 +56.0495 40.631824 +58.0651 27.789966 +65.0386 7.634425 +68.0495 1.770756 +69.0573 1.430951 +70.0651 1.40555 +77.0385 12.282776 +79.0542 1.802401 +81.0447 5.782983 +91.0542 10.677586 +92.0495 2.87514 +94.0651 2.35576 +95.0491 1.100074 +95.0604 6.187672 +96.0445 2.099575 +96.0682 15.839741 +98.06 10.204777 +103.0542 5.500766 +104.0495 54.074607 +105.0335 2.951974 +105.0447 3.681636 +105.0573 1.316557 +105.0698 4.305331 +106.0651 42.718818 +111.055 0.965339 +115.0542 3.720327 +117.0572 6.619018 +117.0699 17.394368 +118.0651 21.912622 +120.0445 1.22794 +120.0808 20.3129 +129.0573 1.711928 +130.0651 25.82103 +131.0603 5.631837 +131.0729 28.411081 +132.0682 5.309371 +132.0807 12.654793 +133.0523 4.914918 +133.076 2.617152 +134.0963 3.942892 +143.0729 1.36748 +144.0807 24.24714 +145.0647 8.13237 +145.076 9.960219 +145.0884 1.033329 +146.0838 25.170167 +146.0963 4.881829 +147.0917 44.952794 +148.0755 2.190533 +149.0709 3.624236 +157.0522 5.538138 +158.0603 1.235882 +159.0917 1.450411 +160.0998 1.40026 +161.1073 16.276522 +172.0755 5.105489 +173.0708 1.828026 +174.0787 24.207152 +189.1022 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +55.0178 1.051125 +56.0495 32.068494 +58.0652 24.341716 +65.0386 6.918225 +68.0495 0.997439 +69.0571 1.050676 +70.0653 1.794314 +77.0386 9.450512 +79.0543 2.119744 +81.0449 5.615465 +91.0542 7.019591 +92.0495 2.558754 +93.0339 1.156509 +94.0652 1.071476 +95.0496 1.139791 +95.0604 5.453193 +96.0446 1.278259 +96.0683 11.602633 +98.06 9.175631 +103.0541 4.706036 +104.0496 43.59005 +105.0334 2.291083 +105.0448 3.122888 +105.0577 0.811753 +105.0699 2.514698 +106.0652 35.517756 +115.0542 3.606734 +117.0573 5.934176 +117.07 14.501355 +118.0653 19.903388 +120.0808 15.604596 +129.0574 1.655952 +130.0651 22.205305 +131.0604 4.075429 +131.073 19.747786 +132.0683 2.35506 +132.0807 9.819218 +133.0522 5.145966 +133.0762 2.665729 +134.0966 3.699607 +143.0727 1.82478 +144.0809 17.194051 +145.0648 7.114125 +145.0761 7.733399 +145.0886 1.371348 +146.084 21.374174 +146.0967 4.093819 +147.0918 37.122922 +148.0757 1.782291 +149.0713 2.866946 +155.0604 0.726937 +157.0523 4.676957 +158.0601 1.199821 +159.0922 1.789117 +160.0994 1.890247 +161.1075 13.19607 +172.0756 3.854528 +173.0711 2.068687 +174.0789 19.866353 +189.1029 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +53.0387 2.527486 +56.0494 89.498545 +58.0651 45.033501 +65.0386 20.282659 +68.0496 2.334432 +69.0572 3.452198 +70.0654 2.728854 +77.0386 54.000694 +78.0466 2.469136 +79.0542 9.534507 +81.0448 12.056021 +91.0543 25.036109 +92.0493 7.94361 +93.0568 3.356206 +94.0652 6.049825 +95.0488 5.085869 +95.0604 12.322888 +96.0681 16.872536 +98.06 20.948058 +103.0543 16.37368 +104.0495 83.586417 +105.0336 3.173912 +105.0447 15.834889 +105.0571 4.819124 +105.0697 6.235165 +106.0651 100 +115.0541 15.869573 +117.0574 17.11012 +117.0698 30.34893 +118.0652 32.714621 +120.0807 26.033288 +129.0573 8.62944 +130.065 45.605186 +131.0603 20.739958 +131.0729 31.473603 +132.0439 2.396286 +132.0684 14.103006 +132.081 12.440987 +133.0522 8.300854 +133.0765 1.852343 +134.0963 3.294701 +143.0731 5.569243 +144.0808 24.247144 +145.0644 8.27455 +145.076 20.787554 +145.0884 2.570032 +146.0836 22.450111 +146.0971 2.204886 +147.0916 45.439208 +149.0711 4.544758 +155.0602 1.789077 +157.0516 5.063817 +159.0554 4.662588 +159.0915 2.763308 +161.1075 6.003284 +173.0713 4.620709 +174.0786 18.196532 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +53.0385 3.164593 +55.0178 1.594227 +56.0495 89.383359 +58.0651 38.445435 +65.0386 19.968526 +68.0495 2.290608 +69.0573 3.267309 +70.0651 1.317234 +77.0386 42.063431 +78.0463 1.388485 +79.0542 8.088665 +81.0447 9.195987 +91.0542 20.860825 +92.0495 6.093621 +93.0336 1.774956 +93.0572 2.508904 +94.0651 4.859392 +95.0491 5.405293 +95.0604 13.508102 +96.0444 2.004047 +96.0682 15.797302 +98.0601 18.29923 +103.0543 15.202432 +104.0495 89.497969 +105.0336 2.244348 +105.0447 13.860996 +105.0573 2.634478 +105.0698 4.277941 +106.0652 100 +115.0542 14.243905 +117.0573 17.599105 +117.0699 28.136506 +118.0651 31.564012 +120.0443 1.387365 +120.0808 19.059491 +129.0573 10.76855 +130.0651 49.951196 +131.0604 17.885271 +131.0729 29.404653 +132.0443 3.368362 +132.0682 16.435914 +132.0807 13.74964 +133.0522 7.996306 +133.076 3.571192 +134.0964 3.8489 +135.0553 1.032156 +143.073 5.091608 +144.0808 19.837874 +145.0648 7.948212 +145.076 25.781271 +146.0839 22.59621 +146.0962 2.506632 +147.0917 44.830011 +148.0758 1.887688 +149.0709 1.955793 +155.0603 2.316388 +157.0522 4.863552 +158.0605 1.338588 +159.0552 3.836548 +159.0916 1.467106 +161.1073 7.469434 +173.0709 4.9831 +174.0788 12.072046 +189.1023 28.177571 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +56.0494 0.70765 +58.065 0.707751 +96.0444 1.22919 +96.0682 2.100327 +103.054 0.744311 +104.0495 3.870614 +105.0699 1.330359 +106.0651 1.031488 +111.0553 1.277778 +117.0573 1.256406 +117.0698 1.157844 +118.0651 12.896667 +120.0808 14.470413 +129.0699 1.304399 +130.0651 17.233973 +131.0729 55.726273 +132.0807 11.085505 +133.0521 1.519962 +133.076 5.37884 +134.0964 1.310541 +135.0552 2.529239 +144.0808 42.54441 +145.0648 4.977555 +145.0886 0.875928 +146.0838 32.937349 +146.0964 29.065336 +147.0916 29.977604 +148.0756 8.192666 +149.0709 1.005974 +157.0522 0.509947 +158.06 3.133053 +159.0916 1.199183 +160.0993 1.81878 +161.1073 51.931183 +162.0913 2.811875 +172.0756 20.283384 +174.0787 18.572683 +189.1022 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +77.0385 0.742323 +79.0543 5.482353 +106.0652 100 +107.0729 7.911606 +108.0808 2.50569 +136.0994 1.040324 +151.123 63.196291 +215.0848 75.589328 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +77.0389 0.189141 +79.0541 0.500436 +92.0165 0.308455 +106.0652 63.642737 +107.073 5.383823 +108.0808 4.9221 +136.0994 1.583023 +151.1231 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +77.0386 1.224924 +79.0542 9.178598 +106.0652 100 +107.0729 5.113385 +108.0807 0.465636 +122.0966 0.149807 +136.0993 1.442132 +151.1225 2.107491 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +77.0386 1.0646 +79.0543 10.490442 +105.0447 0.213587 +106.0652 100 +107.0729 5.057896 +108.0808 0.738942 +135.1049 0.195339 +136.0995 1.285434 +151.1229 2.178469 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +77.0386 4.110185 +79.0543 23.287183 +105.0446 0.633953 +106.0652 100 +107.0729 5.059143 +108.0809 0.372506 +136.0995 1.521467 +151.1228 0.274471 +215.0844 0.175325 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +53.0386 0.105875 +77.0386 4.046834 +79.0543 23.604843 +95.0493 0.259158 +105.0447 0.717045 +106.0652 100 +107.0729 5.43238 +108.0808 0.47286 +135.1038 0.103931 +136.0995 1.486565 +151.1229 0.33003 +215.0856 0.157278 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +77.0386 0.625481 +79.0542 4.701532 +106.0652 100 +107.0729 7.778449 +108.0808 2.60935 +136.0995 1.167599 +151.123 60.011574 +215.0849 74.911151 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +79.0542 0.414262 +92.0164 0.34742 +106.0652 62.589185 +107.073 4.985957 +108.0808 4.303262 +136.0995 1.691438 +151.1231 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +53.0385 0.730943 +77.0386 15.096353 +79.0542 61.841 +91.0545 0.196069 +93.0571 0.291526 +95.0491 1.465256 +105.0447 3.181773 +106.0651 100 +107.0729 5.681714 +108.0811 0.334208 +136.0993 1.139545 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022688000001380715 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +213.0706 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +108.0113 44.485523 +125.0379 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +108.0114 91.447457 +125.038 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +79.98 57.18763 +108.0113 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +79.9801 0.801919 +108.0113 100 +125.0378 36.809961 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +79.98 4.10203 +108.0113 100 +125.0378 11.349357 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +264.0731 0.564031 +360.9679 1.909022 +390.9784 8.077149 +428.8354 4.087575 +455.8226 11.407421 +474.8642 3.624721 +487.8721 1.808881 +498.8642 12.238098 +499.849 6.385316 +516.8755 43.059944 +517.8828 7.005487 +557.7575 1.659921 +583.7347 100 +626.7771 5.869862 +627.7608 4.437594 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +108.0113 44.585076 +125.0379 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +79.9801 52.024346 +108.0114 100 +125.0383 6.430708 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +108.0114 100 +125.0379 17.677804 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +131.0368 2.176715 +146.0239 1.92028 +147.0316 6.49758 +158.0239 5.886244 +174.0187 6.864927 +175.0264 3.609018 +195.9873 2.36836 +204.9144 2.150884 +231.9257 11.102586 +245.9409 7.469186 +257.9413 13.75415 +272.9287 3.379096 +273.9361 48.309898 +301.9311 100 +316.9179 1.460351 +319.9424 2.812944 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +264.0735 0.960555 +360.9684 1.327848 +390.9783 8.354281 +428.8349 4.048145 +455.8218 9.635005 +474.8643 4.254911 +487.8729 2.26505 +498.8647 11.499762 +499.8477 7.841796 +516.875 44.438846 +517.8824 7.416938 +557.7568 2.03759 +583.7346 100 +626.7769 4.812422 +627.7607 4.947453 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +136.0216 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.021 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +161.1075 0.209271 +174.0784 0.14878 +189.1022 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +79.98 1.085825 +108.0114 100 +125.0379 38.940067 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +56.0495 5.243637 +58.0651 4.68154 +65.0386 0.689741 +68.0496 0.207555 +69.0575 0.233062 +70.0651 0.570202 +77.0386 0.926861 +81.0447 0.730455 +91.0542 1.590403 +92.0494 0.318109 +93.0333 0.230712 +95.0603 0.848644 +96.0444 0.736315 +96.0683 2.986042 +98.0601 1.359445 +103.0543 0.39904 +104.0495 7.669873 +105.0336 0.422379 +105.07 0.383122 +106.0651 4.744729 +111.0552 0.272425 +115.0545 0.318488 +117.0571 0.608076 +117.0699 1.743144 +118.0652 3.85396 +120.0807 4.053127 +130.0651 5.057525 +131.0605 0.464549 +131.073 7.365861 +132.0807 3.475672 +133.0522 0.768796 +133.076 0.853275 +134.0963 0.858334 +135.0553 0.23026 +144.0808 6.37145 +145.0648 2.623882 +145.076 0.750947 +145.0889 0.312042 +146.0839 7.344212 +146.0964 1.834693 +147.0917 11.500368 +148.0757 0.846775 +149.0711 1.062075 +157.0522 0.806004 +158.0599 0.514808 +160.0996 0.48755 +161.1073 8.448435 +172.0757 1.224341 +174.0787 6.80927 +189.1023 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +108.0114 100 +125.0379 60.560697 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +59.0491 0.570228 +86.9996 0.576291 +121.0284 47.15969 +138.9946 100 +233.0367 5.419075 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +91.0542 100 +117.0699 85.944588 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +272.929 36.049255 +289.9313 15.932164 +428.8371 58.618644 +455.8222 64.743313 +516.877 24.421821 +583.7363 100 +644.7887 29.159144 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +136.0217 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +50.0153 0.424135 +65.0385 1.513097 +75.0229 0.404624 +86.9995 1.498063 +93.0334 1.246401 +110.9996 1.925275 +121.0284 50.149472 +121.0396 6.709559 +138.9946 100 +139.006 22.876381 +233.0367 1.453447 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +138.9946 1.229784 +233.0363 28.729065 +273.0668 0.86276 +319.0726 0.780352 +361.1201 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022688000001380715 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +213.0708 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022688000001380715 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +169.0206 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +121.0282 0.345881 +138.9942 0.655533 +233.0365 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +77.0385 0.940165 +79.0542 7.376912 +106.0652 100 +107.0729 5.660148 +108.0809 1.257111 +136.0994 1.129107 +151.1229 14.422244 +215.085 2.491384 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +163.0266 2.581078 +195.9859 1.417144 +272.9282 37.898274 +273.936 4.021923 +289.9312 24.019657 +290.939 9.594886 +301.9312 100 +305.9257 3.0419 +319.9416 2.476053 +416.8351 2.16574 +428.8357 29.429041 +455.8229 31.013076 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +136.0217 100 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +109.0108 1.285132 +136.0217 100 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +158.024 1.550339 +174.0185 1.589881 +231.926 0.641267 +257.9407 2.12549 +272.9269 2.630406 +273.9362 13.943338 +289.9308 0.956516 +301.9311 100 +316.9191 1.114795 +319.9401 1.761377 +455.8227 6.111614 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +121.0284 46.038407 +138.9945 100 +233.0363 4.746897 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +50.0151 1.317387 +51.0229 1.665252 +59.0491 3.169577 +65.0385 9.637167 +75.0229 3.45678 +86.9996 5.975989 +93.0335 7.930513 +110.9996 8.205115 +111.0441 1.802778 +121.0284 55.718443 +121.0396 20.826902 +129.0101 4.702254 +138.9945 86.325348 +139.0057 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +53.0384 0.789888 +77.0386 14.856278 +79.0542 59.649466 +93.0573 0.223351 +95.0492 1.393976 +105.0447 2.869048 +106.0652 100 +107.0729 5.59693 +136.0994 1.358278 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +110.9994 0.485855 +121.0283 29.070885 +138.9945 66.555 +233.0363 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +53.0385 2.355222 +77.0387 43.371928 +79.0543 100 +81.0332 0.44204 +93.0575 0.353023 +95.0491 4.518195 +105.0447 11.018312 +106.0652 80.431168 +107.073 5.45084 +121.0758 0.437446 +135.0921 0.462763 +136.0991 0.51214 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +105.0209 35.14017 +130.0291 6.861512 +131.0366 25.177904 +146.0238 7.878007 +147.0315 38.483939 +158.0237 12.033879 +163.0263 19.700999 +174.0185 19.77551 +175.0266 11.685591 +175.9116 6.614395 +195.9884 8.210914 +204.9145 23.910874 +231.9255 58.562278 +232.9102 5.782811 +245.941 20.380827 +257.9411 53.258663 +259.9203 12.13129 +273.936 96.223178 +301.9311 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +110.9995 0.377011 +121.0284 48.850451 +138.9945 100 +233.036 13.189359 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +121.0284 0.261091 +233.0364 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +138.9945 0.848148 +233.0362 37.786147 +319.073 100 + +# SampleName = Fenofibrate +# InChI = InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +# InChIKey = YMTINGFKWWXKFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012832000038542901 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.1201 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100011011110011010100101101111000000000000000000000000000 +121.0285 0.357268 +138.9943 2.056183 +233.0365 100 +273.0675 8.482949 +319.0729 9.339381 +353.1157 0.269987 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +50.0151 1.845306 +65.0385 7.716979 +75.0227 1.951484 +79.0181 1.451755 +86.9996 7.553701 +93.0335 5.576997 +110.9996 8.680431 +111.0439 2.709744 +121.0284 54.495148 +121.0396 20.846813 +129.0103 4.896739 +138.9945 100 +139.0056 86.716279 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +56.0494 5.344289 +58.0651 4.672328 +65.0386 0.76512 +69.057 0.25265 +77.0383 1.02051 +81.0447 0.518947 +91.0543 1.417335 +92.0494 0.383352 +95.0601 0.621072 +96.0447 0.418997 +96.0682 2.938767 +98.0601 1.477203 +103.0545 0.43887 +104.0494 7.187063 +105.0332 0.442345 +105.07 0.462863 +106.0651 5.345041 +115.0542 0.68868 +117.0574 0.897079 +117.0699 1.836754 +118.0652 3.488465 +120.0807 3.263872 +130.065 4.552721 +131.0601 0.628314 +131.0729 6.837847 +132.0807 3.337897 +133.052 0.792648 +133.0759 0.821302 +134.0966 0.561009 +135.0555 0.271127 +144.0807 5.841558 +145.0648 2.745344 +146.0838 6.524103 +146.0967 1.417273 +147.0916 10.885678 +148.0753 0.66131 +149.0706 0.89342 +157.0522 0.899873 +158.0596 0.416542 +159.0917 0.293252 +160.0997 0.506124 +161.1073 8.86435 +172.0757 1.671804 +174.0787 6.303137 +189.1025 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +50.0151 1.338819 +65.0386 5.763928 +75.0229 1.532737 +79.0178 0.830977 +86.9996 6.439623 +93.0334 6.036638 +110.9995 6.263435 +111.0439 1.422309 +121.0284 54.555108 +121.0396 18.854223 +129.0101 4.304226 +138.9945 100 +139.0057 87.817125 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +121.0279 0.257263 +233.0362 37.636865 +319.0731 100 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025312000019539482 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0849 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +77.0386 0.709693 +79.0543 7.55091 +105.0447 0.142523 +106.0652 100 +107.073 5.973696 +108.0808 1.01854 +136.0996 1.019118 +151.1231 13.541632 +215.085 2.285632 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.022 100 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +76.0181 13.035243 +77.0022 23.328125 +91.0418 29.418658 +92.0133 11.116843 +102.034 15.545451 +105.021 100 +130.0291 15.27571 +131.0366 48.415459 +147.0313 40.245125 +148.0395 15.413528 +163.0267 32.211872 +174.0185 19.580502 +175.9121 11.869316 +203.9308 34.748611 +231.9254 34.332945 +245.9414 25.180932 +257.941 54.245832 +273.9364 70.627036 +301.9308 12.715387 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +79.9801 13.323882 +108.0113 100 +125.0374 2.465609 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.0219 100 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +174.0184 1.861427 +195.9858 1.040515 +231.9252 1.14712 +257.9411 2.508286 +272.9282 2.774443 +273.936 12.742185 +301.931 100 +316.9189 1.240728 +319.9424 1.660336 +455.8218 6.752129 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022688000001380715 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +213.0709 100 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +53.0386 0.146005 +65.0386 0.157431 +77.0387 0.325606 +105.0449 0.308186 +109.0107 9.233717 +136.0217 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.0215 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0586 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +231.0225 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +79.98 3.383094 +108.0114 100 +125.0379 12.840406 + +# SampleName = N,N-Dimethyl-N'-p-tolylsulphamide +# InChI = InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 +# InChIKey = UDCDOJQOXWCCSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022688000001380715 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0703 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100001101000111100001011111111000000000000000000000000000 +169.0207 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +58.065 1.01654 +96.0443 1.029564 +104.0494 2.29814 +111.0552 2.057377 +117.0575 1.135458 +117.0696 1.580148 +118.065 10.221619 +120.0807 9.539762 +129.0696 1.429224 +130.0651 14.561625 +131.0729 42.388289 +132.0807 9.50806 +133.076 4.48208 +144.0807 35.09379 +145.0652 3.077816 +145.0886 1.076126 +146.0839 24.122406 +146.0963 24.622176 +147.0917 23.935448 +148.0755 5.475133 +158.0598 1.924421 +161.1073 37.190467 +162.0916 1.538412 +172.0756 15.072108 +174.0787 13.352105 +189.1022 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +161.1073 0.226453 +189.1024 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +79.98 13.043523 +108.0113 100 +125.0376 3.748066 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +56.0494 0.712203 +58.065 0.510343 +91.0543 0.254174 +96.0681 0.436175 +104.0494 0.668946 +106.0653 0.238988 +118.0651 0.380549 +120.081 0.747052 +130.0653 0.76204 +131.073 1.036374 +132.0806 0.630992 +133.0762 0.166376 +144.0806 1.139585 +145.0653 0.247361 +146.084 1.158841 +146.097 0.362199 +147.0918 1.884676 +148.0756 0.183922 +157.0517 0.144819 +161.1074 2.85723 +172.0757 0.273384 +174.0788 1.355613 +189.1027 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +189.1025 100 + +# SampleName = N,N-Dimethylsulfamide +# InChI = InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6) +# InChIKey = QMHAHUAQAJVBIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02449600000886676 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.0379 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001001010100001100000001000100000100001000010100000100000100000100000110100001011110010000000000000000000000000000 +108.0114 91.914161 +125.0379 100 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +146.0238 2.188997 +147.0314 8.25501 +158.0237 5.236235 +174.0187 7.329442 +175.0271 2.40223 +176.0338 2.599919 +204.9146 3.60825 +231.9255 11.279145 +245.9412 8.094147 +257.9411 16.878221 +259.9193 2.093476 +272.9279 4.441459 +273.9363 43.970866 +301.9312 100 +316.9169 1.22789 +319.94 2.824034 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +53.0386 0.124493 +65.0386 0.114628 +77.0386 0.314286 +105.0448 0.221048 +109.0108 9.253783 +136.0217 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +97.0772 48.455841 +111.0677 4.451557 +139.0989 4.460366 +154.0734 60.40046 +182.1047 5.816973 +210.1359 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +154.0744 2.413283 +210.1361 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +76.9704 10.377534 +79.9575 100 +93.9732 2.988437 +119.9764 1.750087 +120.9601 5.233418 +135.0818 6.605922 +328.1225 1.368809 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +73.0648 10.055261 +91.0542 5.726403 +117.07 9.378586 +119.0728 8.274173 +120.0807 13.151589 +131.0728 16.943648 +132.0807 38.14196 +133.0886 13.951923 +134.0966 10.274603 +144.0808 43.652264 +145.0885 84.015212 +146.0964 34.229486 +158.0964 19.358435 +159.1042 26.766594 +160.0756 8.440808 +160.112 100 +174.1276 52.422693 +202.1226 16.510235 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +86.0349 0.164308 +156.088 95.699154 +212.1506 100 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +226.1665 100 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +69.0084 0.360625 +71.0603 0.203817 +75.0554 0.392275 +85.076 0.293731 +97.0397 0.144706 +100.0508 0.197217 +114.0662 1.291175 +128.0817 0.559093 +142.0724 1.418906 +170.1039 100 +226.1664 24.260729 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +57.0699 2.276376 +68.0244 1.087429 +69.0084 42.552764 +71.0604 4.488906 +85.0509 2.140345 +86.0349 59.569189 +96.0557 1.317492 +97.0397 22.523026 +113.0823 2.903379 +114.0662 59.570853 +128.0567 6.89094 +138.0777 1.33085 +139.0616 0.705583 +156.0879 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +73.0648 1.062082 +160.1118 0.671456 +202.1227 1.547086 +298.1106 100 +330.138 0.725488 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 1.752627 +57.0699 0.267986 +58.0289 0.244006 +68.0243 1.2548 +69.0084 3.198999 +71.0604 1.182308 +75.0554 4.197233 +82.0396 0.200458 +83.0242 0.424235 +85.0761 2.126625 +86.035 2.280593 +96.0556 1.261562 +97.0397 1.764848 +99.0665 0.249032 +100.0506 3.78425 +110.0712 0.2118 +114.0663 7.861293 +127.0979 0.169453 +128.0819 4.281552 +138.0775 0.774559 +142.0725 8.287505 +170.1039 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +73.0648 7.11519 +136.1122 5.426325 +144.0808 2.88219 +146.0965 4.042908 +160.1121 28.694485 +174.1276 13.913434 +175.1355 10.077111 +176.1432 21.962777 +202.1225 76.742395 +298.1105 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +73.0648 11.321155 +91.0539 11.041063 +117.0699 12.535266 +119.0732 8.755373 +120.0809 12.74669 +131.0729 29.804093 +132.0806 40.540217 +133.0882 14.829313 +134.0962 19.901922 +144.0805 39.404036 +145.0885 97.450029 +146.0964 55.135969 +158.0963 31.307106 +159.1045 46.345358 +160.112 100 +174.1279 60.012514 +202.1232 22.714367 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +57.0699 3.599565 +68.0243 3.163306 +69.0084 100 +71.0604 7.309943 +85.051 4.151091 +86.0349 81.274534 +96.0555 2.227599 +97.0397 31.44234 +110.0457 0.284694 +111.03 0.467986 +113.0821 3.41801 +114.0662 65.926706 +128.0567 8.446794 +138.0772 0.920242 +139.0616 0.542842 +156.088 33.169217 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +73.0648 7.264362 +91.0539 3.919478 +120.0806 5.860865 +132.0806 20.708565 +133.0885 8.740392 +134.0963 9.133651 +144.0808 13.280345 +145.0885 19.185124 +146.0963 39.453458 +158.0967 6.999567 +159.1042 14.790677 +160.112 100 +174.1277 75.850422 +176.1432 7.208868 +202.1226 79.200549 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +57.0697 0.134457 +86.0347 0.113305 +156.0879 95.828046 +212.1504 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +57.0698 0.642079 +69.0083 4.242898 +71.0604 0.686059 +85.0509 0.301942 +86.0349 14.397796 +96.0557 0.139913 +97.0396 3.337471 +113.0821 0.601952 +114.0661 14.589037 +128.0567 1.74606 +138.0775 0.250773 +139.0614 0.199892 +156.0879 100 +212.1509 0.385023 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 10.462286 +57.0699 1.033831 +58.0286 1.169472 +68.0243 11.635479 +69.0083 26.559602 +71.0604 7.659099 +75.0553 22.972606 +82.0401 1.817215 +83.0241 3.029374 +85.0511 0.543848 +85.0761 7.9389 +86.0349 13.5447 +96.0556 11.640743 +97.0397 8.924134 +99.0667 2.08619 +100.0506 30.509509 +110.0715 0.648843 +113.0822 0.933569 +114.0662 24.648236 +127.0979 0.736578 +128.0819 20.831801 +138.0776 3.928817 +142.0724 33.252903 +168.0881 1.041152 +170.1035 100 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +71.0854 0.481259 +169.9231 14.82735 +282.0483 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +86.0349 0.124754 +156.088 100 +170.1037 0.147549 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +76.9705 1.107625 +79.9575 3.16015 +120.9603 4.521124 +135.0815 0.793359 +192.0334 1.169657 +256.0668 0.523374 +328.1228 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0459 1.946396 +81.046 0.671534 +97.0773 37.782489 +111.0678 5.804949 +139.099 6.847563 +154.0737 100 +182.1047 5.072528 +210.1361 23.881296 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +57.0698 3.080571 +68.0243 3.603565 +69.0083 100 +71.0603 6.867459 +85.0508 4.252481 +86.0349 73.511301 +96.0556 1.620059 +97.0396 29.127593 +110.046 0.289693 +111.0301 0.437829 +113.0821 2.713682 +114.0661 64.702768 +128.0566 6.474374 +138.0772 1.006505 +139.0612 1.001304 +156.0879 32.17132 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 84.655771 +103.0753 100 +135.1017 6.804391 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +76.9703 13.316775 +79.9574 100 +118.9684 5.226403 +119.9762 7.642349 +120.9602 37.181248 +135.0817 11.74906 +174.1288 1.766629 +192.0337 5.667842 +256.0661 2.972618 +328.1225 39.917629 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0458 16.322817 +97.0772 100 +154.0735 38.096062 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +328.1228 100 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +136.0217 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +79.9574 100 +93.9733 2.062965 +135.0812 1.942007 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +76.9703 6.413917 +79.9575 100 +93.9732 2.332677 +118.9683 3.256209 +119.9763 1.612525 +120.9604 4.601763 +135.0817 6.578246 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +57.0699 9.370082 +71.0856 9.00641 +169.9231 100 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 100 +103.0753 41.815315 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +57.0699 0.33638 +69.0083 0.26643 +86.0349 2.198675 +97.0396 0.230185 +114.0662 1.697887 +128.0568 0.240702 +156.0879 100 +212.1503 6.973926 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 100 +103.0753 3.698836 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 100 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +114.0667 0.192214 +142.0719 0.179601 +170.1039 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +97.0772 100 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 36.645514 +57.0698 2.201749 +58.0288 7.07255 +68.0243 52.924413 +69.0084 76.224283 +71.0605 21.835495 +75.0553 55.653926 +82.04 5.555337 +83.0241 7.792802 +85.0509 2.817635 +85.0761 15.585608 +86.0349 33.369194 +96.0556 26.554772 +97.0397 16.97728 +99.0665 4.033363 +100.0506 100 +110.046 3.373877 +114.0663 29.9182 +125.046 1.559203 +128.0819 29.52285 +138.0775 5.205661 +142.0724 43.783739 +153.0765 1.081462 +168.0881 1.467305 +170.1037 49.770596 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 100 +103.0753 40.478061 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +138.0551 1.758762 +153.0786 0.656482 +167.0039 0.201687 +168.0654 1.183036 +170.0804 0.303775 +182.0273 0.589457 +200.0378 100 +366.0711 0.2879 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 90.750112 +103.0753 100 +135.1016 5.769893 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 100 +103.075 3.139716 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 100 +135.101 0.899222 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +107.073 6.814417 +122.06 4.315071 +138.055 100 +152.0704 1.702006 +153.0784 25.537119 +168.0654 2.638854 +170.0809 3.42281 +185.0523 2.107446 +200.0376 70.6137 +215.0082 1.449214 +366.0736 0.566457 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0459 10.834298 +97.0771 100 +111.0675 9.600335 +154.0732 45.597311 +210.1363 20.53396 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +92.0493 0.611339 +93.0572 0.483874 +94.065 0.305754 +107.0729 5.302216 +108.0441 0.303319 +122.06 5.095028 +123.0679 0.504458 +136.0394 1.323819 +138.055 100 +152.0705 4.047585 +153.0784 4.367536 +167.0031 0.637364 +168.0655 1.175517 +170.0808 1.238168 +182.0271 1.463131 +185.0522 1.090999 +200.0375 30.698709 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +169.9232 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +76.9704 7.514739 +79.9575 100 +93.9732 1.689745 +118.9683 4.574433 +119.976 1.329765 +120.9604 12.465224 +135.0819 7.526944 +256.0664 0.894885 +328.1232 1.612329 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 7.125893 +103.0754 100 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 100 +103.0753 11.624231 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 37.177577 +103.0753 100 +135.1016 26.334406 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 100 +103.0752 9.973137 +135.1022 1.014396 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0492 7.164561 +103.0754 100 +135.1013 0.122214 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +107.073 2.187101 +122.0605 0.325942 +138.055 30.299603 +152.0705 0.509035 +153.0783 9.046729 +168.0652 1.761398 +170.0811 1.112491 +182.0273 0.262755 +185.0514 0.612306 +200.0376 100 +384.082 22.583477 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +136.0216 100 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +53.0386 0.537365 +65.0387 1.195114 +68.9793 0.126973 +77.0387 1.221775 +105.0449 0.976602 +109.0108 32.297951 +136.0217 100 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +136.0217 100 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +57.0699 5.222798 +71.0856 6.509777 +169.923 100 +282.048 34.194668 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +109.0107 1.087505 +136.0217 100 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +170.1038 41.381982 +226.1664 100 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 11.055082 +57.0698 0.860632 +58.0287 1.184764 +68.0243 11.084221 +69.0084 24.075957 +71.0604 6.534471 +75.0553 20.92652 +82.0401 1.594282 +83.024 2.440169 +85.0508 0.471236 +85.076 8.076895 +86.0349 13.072579 +96.0556 10.172186 +97.0397 9.42872 +99.0666 1.485504 +100.0506 28.489345 +110.0461 0.736481 +110.0714 0.645497 +113.0821 0.516662 +114.0662 23.064429 +125.0458 0.625359 +127.0977 0.783323 +128.0819 19.802235 +138.0774 4.28749 +142.0724 31.443106 +153.0772 0.924169 +168.0878 0.993514 +170.1037 100 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +53.0386 0.470584 +65.0386 1.007881 +77.0386 0.976022 +105.0448 0.777666 +109.0108 31.674469 +136.0217 100 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +57.0699 11.412422 +71.0856 4.384978 +126.9171 1.715542 +134.954 1.504824 +151.9125 1.033507 +169.9231 100 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +55.0543 0.845783 +57.0698 13.024482 +59.9903 0.980365 +71.0855 2.749119 +78.9404 1.254166 +82.945 2.362691 +90.9404 1.128841 +126.917 9.072316 +134.954 14.621165 +151.9126 4.244055 +169.9229 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +57.0699 2.286973 +68.0243 0.744891 +69.0083 43.66983 +71.0604 4.042684 +85.0509 1.920522 +86.0349 62.332899 +96.0557 1.074869 +97.0396 20.9383 +110.0458 0.197718 +111.03 0.295681 +113.0822 2.844311 +114.0662 62.25093 +128.0567 7.454752 +138.0773 1.161474 +139.0613 0.714185 +156.088 100 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +170.1039 42.823951 +226.1665 100 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +170.1037 1.99039 +226.1664 100 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 1.419712 +57.0699 0.243041 +68.0244 1.151858 +69.0084 3.698771 +71.0604 1.281336 +75.0554 4.228109 +82.04 0.194506 +83.0241 0.512878 +85.0761 1.747033 +86.035 2.339404 +96.0557 1.424652 +97.0397 1.821424 +99.0664 0.203745 +100.0506 3.911694 +110.0714 0.208996 +113.0823 0.221039 +114.0663 7.065563 +127.0977 0.272123 +128.082 4.063044 +138.0775 0.959722 +142.0725 9.672462 +153.0776 0.162668 +168.0882 0.344289 +170.1038 100 +226.1664 1.882431 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0446 0.177183 +69.0084 0.120326 +71.0603 0.128776 +75.0553 0.44674 +85.076 0.175781 +86.035 0.202906 +97.0398 0.162611 +100.0506 0.502908 +114.0663 1.208853 +128.0819 0.446605 +142.0724 1.473167 +170.1039 100 +226.1664 23.166266 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 41.112156 +58.0287 6.41299 +68.0244 56.790699 +69.0084 78.32109 +71.0604 21.941547 +75.0553 58.424347 +82.04 5.769843 +83.024 6.120853 +85.0509 2.42065 +85.0761 12.946465 +86.0349 32.254266 +96.0557 27.355923 +97.0397 15.590578 +99.0665 4.834131 +100.0506 100 +110.0462 1.994791 +110.0713 0.560658 +113.0822 1.237408 +114.0662 29.515844 +125.0459 0.799276 +127.0978 0.558694 +128.0819 32.181192 +138.0775 5.208814 +142.0724 44.314308 +153.0773 0.945901 +168.0884 1.310979 +170.1037 53.719947 + +# SampleName = Terbumeton +# InChI = InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +# InChIKey = BCQMBFHBDZVHKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000000000000000001000000011011010000000000001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +114.0662 0.201038 +142.0723 0.16681 +170.1038 100 +226.167 0.204207 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0457 16.519597 +81.0458 5.355897 +97.0771 100 +111.0677 10.808352 +154.0739 19.668242 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +86.0348 0.23358 +156.088 100 +170.1039 0.151151 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +156.0879 3.666165 +212.1505 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +57.0699 0.744536 +69.0084 4.71229 +71.0604 0.781993 +85.0507 0.316002 +86.0349 14.907029 +96.0558 0.148067 +97.0396 3.524813 +113.0822 0.678419 +114.0661 14.967366 +128.0567 2.141375 +138.0772 0.19766 +139.0613 0.160436 +156.0879 100 +170.1038 0.104443 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +57.0699 0.183806 +69.0082 0.239266 +71.0605 0.105702 +86.0349 1.878878 +97.0396 0.23651 +114.0662 1.296718 +128.0566 0.259597 +156.088 100 +212.1505 7.085028 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +156.088 3.471545 +212.1506 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +97.0773 3.009231 +154.0732 5.872848 +210.1361 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.046 6.621988 +97.0772 57.325435 +139.099 9.160725 +154.0734 54.799219 +210.136 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +154.0736 1.63862 +210.136 100 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0458 10.118006 +97.0772 100 +154.0742 10.929898 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +97.0771 3.313424 +154.0733 7.152973 +182.1053 0.885583 +210.136 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +298.1104 100 +330.1367 86.685735 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +73.0649 1.209332 +175.1348 0.691768 +176.1435 1.282509 +202.1234 1.35395 +298.1105 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +73.0648 7.31802 +132.0808 3.180441 +134.096 3.300424 +136.1119 2.734389 +144.0806 2.920715 +145.0885 3.143035 +146.0964 13.587757 +158.0962 2.988066 +159.1046 3.088589 +160.112 57.893331 +174.1275 32.485794 +175.1354 3.052494 +176.1432 19.404282 +188.1069 4.464152 +202.1225 100 +298.1107 9.519949 + +# SampleName = Terbutylazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = OYTCZOJKXCTBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +69.0458 14.993564 +81.0459 28.25135 +97.0771 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +73.0648 6.883606 +136.1123 4.056406 +146.0965 5.207518 +160.112 27.373069 +174.1275 14.184124 +175.1356 9.307446 +176.1433 21.245091 +188.1071 2.14941 +202.1224 67.739616 +298.1106 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +298.1108 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +73.0648 12.019846 +120.0802 4.299739 +132.0807 18.112013 +133.0883 5.388788 +134.0963 13.24109 +144.081 10.851688 +145.0887 24.299321 +146.0964 32.664725 +158.0966 8.844238 +159.104 14.806881 +160.0751 5.672231 +160.1119 100 +174.1276 61.172595 +176.1431 6.215768 +202.1225 76.260596 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +73.0649 7.892098 +132.0804 5.172742 +134.0965 6.985795 +136.1124 5.141854 +144.0801 2.68316 +146.0963 12.516659 +158.0961 3.49763 +159.1041 3.119876 +160.112 62.572679 +174.1276 36.376682 +175.1354 3.971181 +176.1433 23.199353 +188.1071 4.514119 +202.1225 100 +298.1105 7.07814 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +298.1105 100 +330.1367 91.003331 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +118.9684 8.221575 +119.9763 18.088823 +120.9603 100 +135.0817 8.854894 +158.0976 0.623527 +174.129 4.16172 +177.0104 2.187128 +192.034 44.473872 +206.1552 1.249434 +232.1351 1.687452 +238.0551 1.692512 +248.1658 1.741242 +256.0655 10.281665 +264.1609 2.211998 +296.0964 19.663207 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +76.9703 14.179703 +79.9575 100 +93.9729 1.951391 +118.9684 8.676442 +119.9762 7.344547 +120.9603 53.233892 +135.0816 12.93928 +174.129 2.132214 +256.0669 2.583961 +296.0957 2.984912 +328.1226 50.82665 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +328.123 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +76.9704 10.739323 +79.9574 100 +93.9728 1.776783 +118.9683 4.847591 +119.9761 3.839186 +120.9603 14.583518 +135.0816 11.039242 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030164000008880976 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.137 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +298.1107 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +76.9703 1.062642 +79.9574 1.727454 +119.9761 0.624526 +120.9604 3.77355 +135.0815 0.686295 +192.0335 1.246084 +296.0974 0.525221 +328.1229 100 + +# SampleName = Diglyme +# InChI = InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 +# InChIKey = SBZXBUIDTXKZTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001000000011010001010101100010000000000000000000000000000 +59.0491 37.689454 +103.0752 100 +135.1012 24.303404 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +76.9702 10.725414 +79.9575 100 +118.968 2.903157 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +118.9684 4.480741 +119.9763 12.423712 +120.9603 100 +135.0817 5.323292 +158.097 0.342551 +174.1288 2.1464 +177.0103 1.117405 +192.0338 40.392602 +206.1553 0.584927 +232.135 0.79739 +238.0548 1.011133 +248.1653 0.563619 +256.065 6.384387 +264.1607 1.501638 +296.0964 12.787049 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0651 4.751675 +121.0644 0.555605 +260.2016 20.38461 +278.2118 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +65.0386 2.773618 +68.0495 1.486417 +78.0336 0.182957 +79.0177 0.199078 +80.0496 0.192742 +92.0495 12.456859 +93.0573 100 +94.065 0.418862 +96.0445 0.424485 +108.0444 13.530159 +109.0283 0.358296 +109.0519 0.203327 +110.0601 2.505006 +120.0555 0.219077 +125.0472 1.815961 +156.0115 2.383659 +174.022 15.424285 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +79.9573 19.424915 +108.0453 9.558859 +172.0071 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +127.0543 0.65187 +128.062 100 +129.0702 0.285137 +143.0491 0.6124 +145.0648 4.767934 +155.0605 2.814236 +191.0162 18.576659 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +92.0494 1.249225 +93.0572 1.26001 +94.065 1.131688 +107.0729 6.144005 +108.0443 0.927396 +110.06 2.262065 +122.0599 5.720057 +123.0679 0.667605 +136.0392 3.114943 +138.0549 100 +139.0088 0.728716 +152.0705 7.820989 +153.0784 0.401329 +153.9954 1.130814 +156.0115 0.368728 +165.0117 1.123944 +167.0036 2.197405 +168.0656 1.230434 +182.0265 1.359403 +185.0522 0.468295 +200.0374 8.886392 +215.0082 0.401521 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +103.0541 1.071268 +127.0541 0.240063 +128.062 100 +129.0695 0.255123 +145.0648 2.012144 +155.0603 6.405485 +191.016 1.27555 +209.0266 9.513196 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +126.1275 2.05508 +353.1058 0.239568 +377.1844 0.484139 +425.1871 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +103.0542 1.788599 +127.0544 0.24931 +128.062 100 +144.0564 0.254216 +145.065 1.930273 +155.0604 11.264513 +195.9904 0.29522 +209.0275 0.37614 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +103.0541 4.147871 +127.0541 3.507639 +128.062 100 +144.0569 0.766156 +145.0649 3.266908 +155.0603 24.576029 +195.9904 0.499332 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +229.9965 100 +382.0668 8.811802 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +161.0156 4.557681 +162.0231 1.494162 +209.9907 4.133798 +229.9965 100 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +121.0647 0.273512 +215.1431 0.905133 +260.2011 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +128.062 59.429774 +155.0599 3.385306 +191.0159 2.686704 +195.9909 1.723349 +209.0265 100 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +115.0302 4.977173 +147.0203 15.372517 +161.0157 100 +161.9892 15.073025 +178.9923 8.484669 +229.9961 4.963988 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +79.9575 1.205052 +143.0504 100 +207.012 39.552001 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +229.9963 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +128.062 100 +143.0493 0.67583 +145.0648 5.004324 +155.0603 2.225119 +191.016 17.746194 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +65.0386 8.126817 +66.0464 1.761585 +75.0228 0.194823 +76.0309 0.283675 +78.0337 0.164711 +80.0494 1.251288 +81.0336 0.314074 +92.0495 9.954099 +93.0573 100 +108.0444 5.572714 +109.0285 0.362154 +109.0525 0.184131 +110.0601 1.281474 +125.0471 4.897123 +174.0221 0.634744 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +79.9574 35.326257 +115.0553 2.48706 +143.0503 100 +207.0122 28.46227 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +79.9573 19.330841 +108.0454 70.353233 +172.0073 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +207.012 100 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +121.0643 0.69996 +215.1432 1.309499 +217.1589 0.18725 +260.2014 100 +278.2113 0.16874 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +65.0385 1.003225 +78.0339 0.396233 +92.0494 3.626712 +93.0572 2.352088 +94.0649 2.785604 +106.065 1.912058 +107.0729 7.465508 +108.0443 2.464835 +110.0061 0.652569 +110.06 8.206197 +122.06 7.225292 +123.068 0.668318 +124.0755 1.108447 +125.047 0.858325 +135.0551 0.467008 +136.0392 20.865764 +138.0549 100 +139.0085 0.969348 +152.0704 10.555649 +153.9956 1.797515 +154.0497 6.17029 +156.0114 1.063425 +165.0116 1.602448 +167.0033 3.806373 +168.0648 1.084518 +182.0275 1.360464 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +79.9573 68.141967 +115.0558 12.115902 +143.0501 100 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +107.0729 2.00107 +122.0599 0.404083 +138.0548 27.450282 +153.0783 8.609389 +168.0654 1.608612 +170.0809 1.190633 +185.0523 0.712345 +200.0376 100 +384.0821 20.882834 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +65.0386 2.542229 +67.0416 1.689269 +69.0333 0.82367 +78.0337 0.734146 +80.0494 2.654523 +82.0651 1.552751 +92.0494 11.329669 +93.0572 4.958674 +94.065 6.383985 +96.0443 1.595231 +106.065 5.961442 +107.0729 7.033623 +108.0443 6.673972 +109.0521 2.242311 +110.0058 3.136799 +110.06 25.157231 +112.039 0.647331 +122.0599 12.700213 +123.0677 0.737507 +124.0756 2.813559 +125.047 2.802827 +135.0551 0.737858 +136.0392 55.921971 +138.0549 100 +139.0085 1.951873 +152.0705 14.954611 +153.9956 2.049622 +154.0497 16.520754 +156.0114 1.279816 +165.0116 1.332828 +167.0034 2.919183 +172.9848 0.821714 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +65.0384 0.569095 +80.0494 0.701669 +82.0649 0.641905 +92.0494 3.514274 +93.0572 2.209214 +94.0651 2.483602 +106.0651 1.848401 +107.0729 6.655233 +108.0443 2.149165 +110.0055 0.746033 +110.06 7.086707 +122.06 7.058572 +123.0678 1.182528 +124.0757 0.99604 +125.0476 0.899184 +136.0392 22.01071 +138.0549 100 +139.0083 1.193684 +152.0705 9.456578 +153.9958 1.895975 +154.0497 6.608022 +156.0111 0.931021 +165.0117 1.45187 +167.0033 2.51593 +168.0655 1.640533 +182.027 1.840119 +185.0518 0.805953 +189.9535 0.430749 +200.0384 2.389103 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +79.9573 20.438469 +143.05 88.888085 +207.0116 100 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +79.0543 2.887852 +81.0701 3.38771 +91.0545 3.325983 +93.0701 1.353895 +107.0858 2.10138 +121.065 55.096493 +132.0575 2.069191 +135.0806 3.278667 +147.0807 28.029074 +159.0807 6.599103 +161.0957 0.749158 +173.0963 9.786592 +177.1148 1.700809 +178.1227 0.856726 +183.1175 0.781915 +215.1434 3.999861 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +79.9575 0.729593 +143.0502 11.662649 +207.0122 100 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +107.0729 5.603524 +122.06 3.686404 +138.0549 100 +152.0706 1.585252 +153.0784 22.603343 +168.0652 2.429032 +170.0812 3.123768 +185.0521 1.444753 +200.0375 64.399098 +215.0084 0.567028 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +113.0143 8.270588 +115.0303 8.53959 +141.0095 33.109918 +147.0202 23.210024 +161.0157 100 +161.9892 15.436521 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +126.1277 100 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +161.0157 7.706969 +178.0183 1.933377 +209.9908 4.973443 +229.9966 100 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +92.0493 1.138957 +93.0573 1.341097 +94.0652 0.666578 +107.0729 5.882955 +108.0444 1.282074 +110.06 1.600185 +122.0601 5.522973 +123.0678 0.51875 +125.047 0.320778 +136.0393 4.209254 +138.055 100 +152.0706 6.723721 +153.9958 1.173209 +154.0495 0.869824 +156.0117 0.411455 +165.012 1.118404 +167.0034 3.204657 +168.0655 0.89385 +182.0273 1.682498 +200.0377 9.031197 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +126.1275 27.768322 +172.1328 1.539018 +299.1963 2.460979 +323.1956 0.333453 +335.173 9.721631 +341.2067 5.39075 +353.1889 0.487484 +371.1997 3.125444 +377.1834 100 +389.21 24.091594 +407.1759 23.860724 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +69.0699 0.295843 +70.0651 0.431511 +82.0651 0.298064 +83.0729 0.372197 +84.0806 0.166266 +124.1122 0.282601 +126.1278 100 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +70.0652 0.236148 +82.0651 0.258711 +84.0805 0.17813 +95.0852 0.186121 +126.1278 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +65.0386 0.91586 +68.0495 2.010883 +78.0339 0.251137 +80.0496 0.178342 +92.0495 7.951434 +93.0573 100 +94.0652 0.400737 +96.0447 0.585388 +108.0444 17.437133 +110.0601 1.101343 +125.0469 0.270864 +156.0114 13.914823 +174.0219 38.684109 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +126.1277 100 +335.1738 0.154448 +353.1051 0.141344 +377.1826 0.196102 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +55.0541 0.516289 +58.0651 1.385861 +67.0543 1.014822 +68.0495 1.051051 +69.0699 2.396529 +70.0652 6.471661 +82.0652 4.457236 +83.0729 5.07179 +84.0807 2.509201 +95.0855 1.827983 +96.081 0.665794 +97.0886 0.741065 +98.0968 0.541674 +124.1122 2.232933 +126.1278 100 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +55.0542 0.144136 +58.0652 0.504417 +67.0542 0.212364 +69.0699 0.649821 +70.0651 2.134639 +82.0651 1.244771 +83.073 1.529465 +84.0808 1.024907 +95.0856 0.675702 +96.0806 0.202407 +98.0964 0.21141 +124.1121 0.836141 +126.1278 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +92.0495 1.66038 +93.0573 86.587004 +94.0651 13.613017 +108.0444 4.760263 +109.0521 1.358588 +110.06 1.375985 +127.9562 0.293211 +156.0113 100 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +120.0444 0.375495 +136.076 0.457148 +137.0707 0.209706 +140.071 0.184947 +162.055 0.528893 +166.0864 10.677549 +179.0815 1.515109 +208.097 24.688313 +225.1236 100 +243.134 7.762991 +296.1857 11.226875 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +207.012 100 + +# SampleName = 2,7-Naphthalenedisulfonic acid +# InChI = InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16) +# InChIKey = VILFVXYKHXVYAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04602399997111206 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.969 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000110000100110001110101000000001001111000000000000000000000000000 +207.012 100 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +126.1273 2.013938 +425.187 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +79.9572 1.250378 +143.0503 12.117834 +207.012 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +207.0121 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +79.9573 66.62415 +115.0553 14.431711 +143.0502 100 +207.0113 8.495413 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +79.9574 38.884742 +143.0501 100 +207.0116 26.619224 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +92.0492 0.563925 +93.0573 0.463039 +94.0651 0.413045 +107.0729 5.362656 +108.0446 0.446947 +122.06 5.469855 +123.068 0.385293 +136.0395 1.588353 +138.0549 100 +152.0706 3.816136 +153.0784 4.07181 +165.0113 0.533605 +167.0041 0.887025 +168.0654 0.991934 +170.0811 1.022973 +182.0269 1.325337 +185.0521 1.00343 +189.9533 0.414795 +200.0375 29.162491 +215.008 0.930297 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +126.1278 100 +299.1955 0.405175 +335.1729 2.480417 +377.1837 9.871384 +389.212 1.193059 +407.1751 0.594119 +425.1869 28.666128 + +# SampleName = 2,7-Naphthalenedisulfonic acid +# InChI = InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16) +# InChIKey = VILFVXYKHXVYAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04602399997111206 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.969 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000110000100110001110101000000001001111000000000000000000000000000 +207.0118 100 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +126.1277 100 +172.1327 0.372226 +299.1968 0.690773 +305.163 0.312935 +335.1728 2.625683 +341.2077 0.5412 +377.1835 8.965033 +389.2106 1.363798 +407.1766 0.823771 +425.1869 24.651438 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +55.0542 0.406085 +58.0651 1.31571 +67.0542 0.889817 +68.0494 1.302594 +69.0699 2.158548 +70.0651 6.003287 +82.0651 4.406573 +83.0729 5.225182 +84.0807 1.627595 +95.0855 1.271432 +96.0807 0.468843 +97.0885 0.662306 +98.0964 0.274675 +124.112 2.184991 +126.1277 100 +377.1831 0.184681 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +79.9574 15.032718 +143.0502 75.07428 +207.0121 100 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +65.0385 3.072677 +67.0416 1.427777 +69.0334 1.396149 +78.0335 1.28333 +80.0495 2.684967 +82.0652 2.399978 +92.0494 12.338233 +93.0573 6.962923 +94.0651 7.16426 +96.0443 1.195943 +106.0651 6.080542 +107.0729 8.224329 +108.0443 6.788518 +109.052 1.588943 +110.0062 2.9198 +110.0601 23.323487 +112.0391 0.780284 +122.06 14.558996 +123.0677 1.447693 +124.0758 3.626757 +125.0468 2.059088 +136.0392 56.559372 +138.0549 100 +139.0087 1.700121 +152.0705 14.115273 +153.9954 1.925335 +154.0497 18.105637 +156.0109 1.331083 +165.0112 1.927824 +167.0032 2.730542 +168.0646 1.014805 +182.0261 0.984252 +200.0383 1.288139 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +115.0301 5.860871 +161.0156 100 +161.9893 13.646826 +162.0232 15.015832 +178.0185 7.919011 +178.9914 8.231437 +209.9896 19.117796 +229.9965 71.174813 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +229.9966 100 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +77.0387 2.458595 +78.0465 1.216156 +79.0543 4.714633 +81.07 5.660266 +91.0544 22.947754 +93.0703 1.014888 +105.0703 1.54668 +106.0414 0.807773 +107.0494 2.136973 +115.0543 3.513693 +117.0699 2.032475 +119.0859 1.238147 +121.065 68.02167 +128.062 1.105938 +129.0705 0.930491 +132.0571 3.851895 +135.0804 2.044513 +141.0703 1.021417 +144.0575 2.028251 +146.0725 0.663174 +147.0807 8.840094 +158.0728 3.141817 +159.0807 3.153124 +162.0916 2.876999 +173.096 2.948223 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +115.0298 4.507654 +161.0158 100 +161.9898 17.233679 +178.0184 7.846942 +178.9913 10.544971 +209.9906 9.504886 +229.9967 54.922746 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +115.0305 7.486262 +141.0101 6.148656 +147.0199 14.672718 +161.0157 100 +161.9895 14.843535 +178.0185 5.884666 +229.9968 3.740439 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +113.0143 12.823472 +141.0093 33.183545 +147.0201 16.110645 +161.0157 100 +161.9893 26.994451 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +67.0543 0.476126 +69.0699 0.564316 +77.0386 1.53883 +78.0464 0.785628 +79.0543 5.415089 +81.0699 3.920103 +91.0543 22.146315 +93.07 1.338639 +105.0699 1.688981 +106.0415 0.48765 +107.0491 1.485812 +107.0856 0.550279 +115.0543 2.515004 +117.07 2.060093 +119.0605 0.68966 +119.0856 1.145216 +121.0649 68.131375 +128.0621 0.964522 +129.0699 0.837388 +132.0571 3.750374 +135.0806 2.145496 +141.0698 1.032165 +144.0571 1.482352 +145.065 0.911558 +146.0726 0.604307 +147.0805 7.78076 +155.0606 0.814208 +158.0727 4.208053 +159.0805 2.664663 +162.0914 1.623538 +163.0992 0.913895 +173.096 2.212403 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +79.0543 0.947395 +91.0545 1.169425 +107.0857 1.552939 +121.065 33.357113 +135.0807 1.508825 +147.0806 17.284786 +152.1432 0.828355 +159.0805 4.400849 +173.0962 6.94327 +178.1224 0.864653 +215.1432 20.660901 +260.2002 7.005513 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +121.0649 12.419286 +135.0798 0.601099 +147.0809 2.856428 +152.1439 0.906576 +173.0965 0.699588 +215.1432 26.092216 +260.2012 90.023625 +278.212 67.73405 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +67.0544 0.615702 +69.0699 0.967612 +77.0386 0.978488 +79.0544 3.272835 +81.0701 4.767255 +91.0543 10.585815 +93.0696 1.440261 +105.07 1.305683 +107.0855 0.881029 +117.0696 1.087023 +119.0852 1.058271 +121.0649 66.647729 +132.0569 2.441018 +135.0805 3.439216 +144.0569 1.033626 +147.0805 22.402612 +158.0729 2.901047 +159.0804 5.417494 +161.0964 0.753701 +162.0917 1.328006 +173.0963 6.303783 +177.1148 0.775363 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0651 4.23017 +215.1434 0.294041 +260.2011 17.208226 +278.212 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +93.0573 28.431127 +94.0654 1.228903 +108.0443 1.983803 +156.0114 12.09766 +174.0219 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +93.0573 31.332866 +94.0649 1.013362 +108.0445 2.025457 +156.0113 14.784188 +174.022 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +65.0385 0.374504 +68.0495 0.838507 +92.0495 4.972444 +93.0573 100 +94.0652 0.971536 +108.0444 12.846248 +110.06 0.28461 +120.0559 0.203052 +127.9559 0.407155 +156.0114 32.566577 +174.022 75.198644 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +65.0386 5.607651 +66.0465 0.497619 +68.0495 1.035552 +79.0177 0.178397 +80.0493 0.515199 +92.0494 12.71922 +93.0573 100 +94.0649 0.386647 +108.0443 9.259263 +109.0281 0.691151 +109.0528 0.231104 +110.0601 2.531505 +125.0471 4.024432 +174.022 5.078423 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +65.0386 9.503736 +66.0464 1.944525 +68.0493 0.323917 +75.0228 0.18449 +76.0308 0.258327 +80.0495 1.517732 +81.0337 0.390195 +92.0495 11.429789 +93.0573 100 +94.065 0.219234 +108.0444 5.856343 +109.0286 0.514472 +109.052 0.255251 +110.0601 1.437444 +125.0472 5.088627 +174.0218 0.82005 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +65.0386 2.048045 +68.0495 1.410084 +79.0178 0.169793 +92.0495 11.046983 +93.0573 100 +94.0652 0.327961 +96.0443 0.355293 +108.0444 12.280745 +109.0284 0.432617 +109.0521 0.275646 +110.0601 1.968635 +120.0555 0.198788 +125.0472 1.819945 +156.0115 2.417655 +174.022 15.69996 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +65.0386 5.562952 +66.0464 0.504303 +68.0495 0.85606 +80.0496 0.502873 +92.0495 11.16009 +93.0573 100 +94.0653 0.220342 +96.0442 0.262572 +108.0444 8.000322 +109.0284 0.657991 +109.0522 0.165131 +110.0601 2.265 +125.0471 3.920288 +156.0114 0.186165 +174.0219 4.157295 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +65.0385 0.921191 +68.0495 1.565923 +78.0337 0.156295 +79.0178 0.400964 +92.0495 7.830359 +93.0573 100 +94.0649 0.357305 +96.0445 0.455173 +108.0444 15.536585 +110.0601 0.951042 +125.0472 0.39011 +127.9561 0.282809 +156.0114 13.16281 +174.0219 38.034286 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +68.0495 0.442482 +92.0495 3.549955 +93.0573 100 +94.0651 0.922593 +108.0444 12.5139 +110.0599 0.415245 +127.9562 0.471287 +156.0113 31.731964 +174.0219 77.865065 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +172.0071 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0219 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +92.0494 1.185138 +93.0573 87.267261 +94.0652 13.11604 +108.0444 4.801305 +109.0523 0.973382 +110.0601 1.413559 +127.9559 0.961682 +156.0114 100 +174.0221 0.296349 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +79.957 2.31488 +108.045 2.549929 +172.0071 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +172.007 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +79.9572 86.651836 +107.0374 3.151496 +108.0453 27.386675 +172.0071 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +79.9573 21.41552 +108.0453 12.428599 +172.007 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +172.0074 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +103.0543 2.953937 +127.054 0.822744 +128.062 100 +144.0564 0.426989 +145.0649 2.985251 +155.0603 17.697626 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +102.0461 0.405983 +103.0542 3.651754 +115.0545 1.00396 +116.0624 0.456619 +126.0466 1.679906 +127.0542 9.896621 +128.062 100 +145.0648 3.39306 +155.0603 25.313431 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +79.9574 100 +107.0377 6.751699 +108.0453 9.551282 +172.0072 20.432882 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +79.9574 91.573169 +107.0375 3.706494 +108.0454 25.37844 +172.0072 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +79.9573 2.278888 +108.0453 3.11603 +172.0073 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +128.062 54.512082 +145.0652 1.731644 +191.0164 4.184989 +209.0267 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +172.0074 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011915999976963576 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0074 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +79.9574 100 +107.0376 4.797951 +108.0454 11.212243 +172.0077 26.73074 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +103.0541 0.671215 +128.0619 100 +145.0646 1.523929 +155.0602 6.529447 +191.016 1.452495 +209.0265 8.963045 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +103.0542 3.300323 +116.0621 0.42151 +127.0542 3.777134 +128.062 100 +144.0572 1.087017 +145.0648 3.288821 +155.0603 22.929008 +195.9898 0.669288 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +58.0652 0.630435 +67.0539 0.306881 +69.0698 0.793045 +70.0651 1.938758 +82.065 1.189952 +83.0729 1.434168 +84.0808 0.819113 +95.0857 0.914654 +124.1119 0.695955 +126.1277 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +103.0542 1.536372 +127.054 0.274774 +128.0619 100 +145.0647 1.658084 +155.0602 11.451444 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +103.0541 2.483762 +127.0539 0.46534 +128.0619 100 +144.0565 0.643537 +145.0646 2.507832 +155.0602 17.351995 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008884000010311865 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0267 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +102.046 0.509749 +103.0541 2.973607 +115.0541 1.355004 +126.0462 1.327902 +127.0542 9.393658 +128.0619 100 +145.0646 3.90155 +155.0602 25.264401 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +207.0116 100 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +53.0386 1.153947 +60.0444 0.82854 +65.0386 34.762032 +66.0465 1.553138 +67.0417 1.019231 +67.0543 15.824201 +68.0495 2.651601 +77.0386 10.292926 +80.0495 13.866152 +82.0652 14.534721 +83.0491 1.984974 +92.0495 60.192216 +93.0335 30.38966 +93.0573 22.573967 +94.0652 73.810232 +95.0491 2.520988 +105.0447 3.394736 +105.0699 0.611379 +106.0652 0.848929 +108.0444 2.60396 +108.0682 2.285471 +109.0761 19.5686 +110.0601 23.032419 +111.0441 0.652483 +119.0604 9.70869 +120.0444 100 +121.0283 0.523995 +126.0548 0.730571 +133.0761 0.693697 +134.0602 0.899656 +137.0472 9.082042 +137.071 10.367256 +138.055 19.459883 +138.0911 1.090601 +166.0862 4.579639 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +53.0386 0.743415 +60.0444 2.590566 +65.0386 11.813946 +67.0543 16.146164 +68.0496 2.338154 +77.0386 6.99606 +80.0495 3.105405 +82.0651 3.281584 +83.0492 1.849092 +92.0496 14.553971 +93.0336 17.151611 +93.0573 4.280108 +94.0652 100 +95.0492 4.192035 +105.0448 2.486706 +108.0446 1.409453 +108.068 0.58457 +109.052 0.603542 +109.0761 9.007795 +110.0601 13.781232 +111.0441 2.278935 +119.0604 4.141512 +120.0445 73.787257 +121.0284 0.731332 +134.0602 1.904522 +137.071 18.53174 +138.055 55.574315 +156.0652 0.93849 +161.0713 0.874288 +162.0551 2.556797 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +92.0502 100 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +136.0407 8.967883 +149.072 4.086063 +195.0774 38.498054 +207.1023 4.866822 +224.1291 19.669977 +283.1658 100 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +92.0493 0.638224 +93.0336 0.814492 +93.0568 0.413352 +94.0652 3.302774 +95.0489 0.258059 +109.0762 0.337275 +111.0442 1.042618 +112.0396 0.445848 +119.0604 0.717347 +120.0444 13.541963 +121.029 0.286333 +122.0966 1.632876 +123.0807 0.250566 +136.0758 8.0977 +137.071 6.184514 +138.055 2.861567 +139.0387 0.509757 +139.0753 1.264746 +140.0705 1.213829 +151.0872 0.301043 +156.0659 0.221796 +161.0708 0.880378 +162.0549 4.3418 +164.1066 0.635821 +166.0864 100 +167.0704 1.794567 +179.0815 4.885908 +180.0656 2.838764 +183.1128 0.7965 +184.0968 0.492192 +208.0969 26.161606 +225.1236 12.557213 +226.1075 6.676389 +243.1342 1.934084 +296.1863 1.151027 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +94.0654 0.109872 +120.0445 0.272982 +136.0757 0.356753 +137.0708 0.181577 +140.0707 0.134241 +162.055 0.553015 +166.0863 11.502678 +179.0815 1.194675 +180.0656 0.135603 +208.097 25.08626 +225.1235 100 +226.1074 0.485243 +243.1339 8.020567 +296.1856 10.559966 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +60.0444 0.671617 +65.0386 4.585423 +67.0542 5.705278 +68.0495 1.70581 +77.0385 0.989079 +80.0496 1.651717 +82.0651 1.039181 +83.0491 1.289446 +92.0495 12.411649 +93.0335 11.459128 +93.0573 7.769436 +94.0652 57.230565 +95.0492 2.983681 +95.0855 0.646 +105.0699 0.498534 +108.0444 0.693641 +108.0677 0.47892 +109.0761 18.017332 +110.0601 5.405537 +111.044 4.287103 +112.0392 0.800651 +119.0603 2.189303 +120.0445 100 +121.0285 0.640563 +122.0965 2.194571 +123.0803 0.742754 +126.0546 0.419458 +133.076 1.791717 +134.0598 1.091507 +136.0757 4.8917 +137.071 39.296731 +138.0549 26.426157 +138.0915 2.04987 +139.0391 1.415589 +139.0756 0.693878 +154.0863 1.117657 +155.0816 0.874265 +161.0711 1.743822 +162.0549 5.995762 +166.0864 86.940905 +179.0813 0.808201 +180.0659 1.481425 +183.1129 0.896129 +208.0969 0.603236 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +53.0387 0.83283 +60.0444 2.473966 +65.0386 13.337251 +67.0543 15.190276 +68.0495 2.722917 +77.0386 7.342578 +80.0495 3.887288 +82.0651 4.176808 +83.0493 2.313326 +92.0495 15.733217 +93.0336 17.976118 +93.0573 4.656984 +94.0652 100 +95.049 3.74323 +105.0446 1.963634 +108.0444 1.055438 +109.052 1.153057 +109.0761 10.065189 +110.06 13.34009 +111.0443 1.310734 +119.0605 4.135406 +120.0444 75.338975 +121.028 1.297347 +133.0762 0.878448 +134.0597 1.287251 +137.071 20.204849 +138.055 55.373961 +156.0662 0.785684 +161.0711 0.82423 +162.055 2.070646 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +53.0385 1.608084 +60.0445 2.408793 +65.0386 27.824362 +67.0543 24.125931 +68.0495 2.836628 +77.0386 19.904642 +80.0495 8.560111 +81.0576 0.786181 +82.0652 8.893581 +83.0492 2.270226 +92.0495 35.751204 +93.0336 25.133957 +93.0573 11.823797 +94.0652 100 +95.0491 4.968485 +105.0448 7.210204 +108.0444 1.614734 +109.0523 2.135486 +109.076 8.989144 +110.0601 18.827736 +111.0436 0.705436 +119.0605 6.399527 +120.0445 63.103857 +137.071 8.473318 +138.055 21.281569 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +60.0444 2.976674 +65.0386 4.234944 +67.0543 8.371275 +68.0495 1.95665 +77.0385 1.606179 +80.0495 0.4902 +82.0652 1.289214 +83.0492 1.966009 +92.0495 5.406448 +93.0335 9.381788 +93.0574 0.981556 +94.0652 86.874306 +95.0492 2.834991 +108.0448 0.514874 +109.0761 7.765252 +110.0601 6.211673 +111.0442 3.193171 +112.0392 0.374305 +119.0604 1.825184 +120.0445 64.199913 +121.0284 1.48202 +133.0762 1.406324 +134.0602 1.49573 +136.0759 1.883184 +137.071 34.011068 +138.0551 100 +139.0391 0.930783 +151.0872 0.603547 +155.0816 1.490218 +156.0656 3.550565 +161.0708 2.317206 +162.055 8.095577 +179.0822 0.394391 +180.0656 3.721701 +198.0761 3.98699 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +91.0545 0.203916 +93.0697 0.333084 +107.0853 0.279497 +121.0649 0.38303 +121.1012 1.050821 +131.0857 0.240709 +133.1013 0.23513 +135.0811 0.369835 +145.1011 0.734475 +149.0963 3.117882 +171.1165 0.329716 +185.0959 0.364374 +189.1273 0.400796 +201.1274 0.263474 +279.1746 8.259774 +297.1854 100 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +195.0776 100 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +92.0505 100 +134.0606 23.317196 +195.0772 21.429173 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +157.101 0.107795 +197.1331 0.114661 +255.1746 0.233324 +273.185 100 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +92.0506 100 +195.0779 33.69215 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +91.0542 1.144574 +115.0537 0.740531 +117.07 1.219666 +128.062 1.579401 +129.0699 15.382002 +131.085 1.277927 +133.1014 1.406745 +142.0777 5.234008 +143.0854 2.749448 +156.0932 0.805961 +157.0642 3.802178 +157.1012 31.592681 +169.1015 1.293166 +170.1084 0.970038 +171.1166 2.108034 +175.1109 1.747482 +182.1082 1.161529 +183.1167 3.440932 +185.0961 11.081976 +197.1324 37.541461 +198.1404 2.719133 +210.1046 2.022563 +211.1118 6.258221 +212.1559 49.043639 +225.1273 100 +226.136 1.680601 +227.1791 8.124082 +239.1424 0.831762 +240.1507 33.124588 +255.1742 23.194621 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +91.054 1.706301 +115.0543 2.811497 +117.0697 1.963755 +128.062 5.719926 +129.0699 27.432572 +131.0859 1.664345 +133.1008 1.053733 +141.0697 4.186747 +142.0777 17.099617 +143.0856 3.275582 +155.0856 12.332199 +156.0934 4.971596 +157.0644 4.260512 +157.1012 22.609593 +167.0848 3.188213 +168.0933 3.750177 +169.1011 9.622094 +170.109 1.694788 +171.1169 2.603471 +182.109 16.643811 +183.0796 2.389731 +183.117 9.826858 +185.0959 4.602185 +195.0801 1.396995 +197.1325 100 +198.1405 1.687288 +210.1039 13.149247 +211.1118 5.266602 +212.1559 24.144445 +215.1068 1.750599 +225.1274 97.877787 +227.1797 0.951811 +239.1421 1.195855 +240.1513 6.421002 +245.1543 0.819418 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +157.101 1.669309 +175.1117 3.006634 +185.0961 1.546136 +203.1065 1.045046 +212.1564 0.661966 +226.1352 1.52015 +227.1794 2.927921 +240.1507 7.034005 +245.1528 0.449813 +255.1744 100 +273.1846 38.892827 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +83.0293 0.13983 +110.0401 41.294826 +122.0398 0.500168 +138.035 100 +156.0458 0.16614 +180.082 20.046613 +184.0405 26.269795 +226.0874 3.274313 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +67.0542 7.377233 +77.0386 10.179853 +79.0542 62.120409 +81.0698 10.199495 +91.0542 53.487742 +93.0698 100 +95.0855 6.498212 +97.0647 8.96683 +105.0698 66.499879 +107.0495 3.761734 +107.0855 43.852186 +109.0645 2.881511 +109.1015 2.592005 +115.0542 5.265226 +117.0698 10.623131 +119.0855 21.577459 +121.0647 74.422531 +121.1011 28.159452 +129.0696 8.706587 +130.0778 4.241732 +131.0854 12.18098 +132.057 9.23493 +133.0646 3.113693 +133.1012 3.015561 +135.0804 20.016083 +143.0852 5.455557 +145.0645 7.241339 +145.1011 10.875918 +147.0805 17.170008 +149.0961 14.091592 +159.0803 9.398884 +161.0955 6.322792 +165.0699 2.5896 +171.08 5.727024 +173.0958 3.576053 +185.0963 10.602046 +209.0965 3.208538 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +93.0698 0.370339 +105.0699 0.235594 +121.0646 0.541958 +121.101 1.150552 +131.0855 0.478277 +135.0802 0.556137 +145.1009 0.518855 +149.0959 3.086956 +163.1116 0.57762 +185.0955 0.246545 +189.1272 0.305254 +239.1422 0.244246 +279.174 7.206468 +297.185 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +59.0128 1.443964 +109.0448 2.747343 +112.0558 100 +124.0557 11.287766 +135.048 4.269993 +152.0506 14.831387 +154.0663 6.54549 +216.0124 33.065979 +234.0232 27.182607 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9703 24.648189 +79.9574 100 +93.973 1.244232 +111.0249 2.716019 +120.9602 34.726195 +136.0567 2.736473 +152.0883 7.011679 +274.0567 1.713525 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +112.0558 0.942427 +216.0128 1.223591 +234.023 38.149112 +276.07 100 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +53.0385 3.64652 +67.0542 12.281407 +77.0386 23.15373 +79.0542 83.130977 +81.0699 12.765792 +91.0542 100 +93.0699 82.244816 +95.0491 5.199299 +95.0855 4.392059 +97.0646 7.557883 +103.0543 9.87711 +105.0446 5.108285 +105.0699 69.891664 +107.0492 8.438919 +107.0855 28.007831 +109.0649 3.022128 +115.0542 16.900181 +116.0621 6.421433 +117.07 16.166327 +119.0605 5.278424 +119.0855 22.407166 +121.0648 64.164318 +121.1012 11.190259 +128.0621 11.030369 +129.0698 10.687015 +130.0777 8.031609 +131.0856 9.413224 +132.057 10.466244 +133.0647 3.946826 +135.0803 6.95686 +141.0699 5.651091 +142.0775 3.785296 +143.0853 6.348253 +145.0648 6.517778 +145.1012 4.071049 +146.0724 5.6638 +147.0804 3.589123 +149.096 4.182152 +158.0726 8.065022 +159.0807 4.224584 +165.0698 3.386186 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +91.0543 0.922627 +93.0699 1.983546 +97.0648 1.303133 +105.0699 2.605671 +107.0854 2.150057 +121.0648 4.308156 +121.1012 8.05933 +123.1167 0.520302 +131.0854 3.395005 +133.0651 0.455544 +133.1011 2.529199 +135.0804 6.022355 +137.096 0.836329 +145.0651 0.617649 +145.1011 11.884388 +147.0804 2.473952 +147.1166 2.158344 +149.096 34.618819 +159.0804 2.456783 +161.096 3.436335 +161.1324 0.718422 +163.1117 6.389468 +171.0801 1.03403 +171.1167 5.458275 +173.0961 2.768125 +175.1117 1.284251 +177.1271 0.772131 +185.0959 12.053381 +187.1117 2.666268 +189.1273 6.052566 +197.0964 0.702128 +199.1115 1.290789 +201.1273 10.690071 +209.0959 0.719751 +211.1112 0.960565 +215.1066 0.812762 +223.1117 2.853478 +225.1273 0.871995 +227.1429 1.27474 +237.1272 3.520954 +239.1429 5.679543 +251.1431 2.466189 +253.1584 2.616021 +255.1377 2.043514 +255.1741 1.458174 +261.1631 0.937942 +279.1743 100 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +67.0542 6.758478 +77.0386 6.434689 +79.0542 66.502481 +81.0699 11.983818 +91.0542 52.657944 +93.0699 100 +95.0855 9.390664 +97.0648 7.129674 +103.0543 3.572738 +105.0447 3.50305 +105.0699 67.715622 +107.0491 4.80421 +107.0855 54.324768 +109.0648 4.246705 +115.0541 4.194716 +117.07 11.508802 +119.0855 23.135805 +121.0648 92.449196 +121.1011 29.716191 +128.0618 5.284283 +129.0699 14.090579 +130.0779 7.861003 +131.0855 20.806548 +132.0569 10.620398 +133.1011 5.410227 +135.0803 19.121551 +141.0702 4.391612 +143.0855 8.63974 +145.0649 7.355014 +145.1013 11.230208 +146.0728 5.864701 +147.0805 21.259284 +149.096 10.460953 +159.0802 10.027338 +161.0957 4.587718 +171.0811 6.786606 +171.1166 4.147151 +173.096 7.848045 +185.0958 9.315603 +197.0955 3.793022 +211.1115 3.624885 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9704 1.080738 +79.9575 1.314016 +111.0256 1.348439 +119.9763 1.759847 +120.9604 100 +152.0884 9.135593 +162.0234 2.665626 +210.0939 3.656005 +232.0089 15.515435 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9704 19.187472 +79.9574 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +120.9603 6.347973 +274.0557 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +234.023 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9704 31.507545 +79.9575 100 +120.9604 37.172639 +152.0888 10.875267 +274.0562 5.482392 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9703 27.746746 +79.9574 95.233179 +111.0254 4.307137 +120.9603 100 +152.0881 16.490954 +232.0085 5.547653 +274.0556 70.4645 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +110.0401 6.676821 +138.035 69.865526 +180.0821 62.599251 +184.0405 64.454696 +226.0874 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9704 11.899583 +79.9574 100 +93.9729 1.447339 +120.9601 1.32844 +136.0563 1.879691 +274.0553 1.213388 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +274.0557 100 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +110.0401 0.640218 +138.0351 26.303384 +180.0822 100 +184.0405 83.214341 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9703 23.971272 +79.9574 100 +93.9728 1.789109 +111.0251 1.952018 +120.96 11.31924 +136.0571 4.582554 +152.0881 1.953586 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +95.0287 0.259839 +110.0401 39.779686 +122.04 0.411304 +138.0351 100 +156.046 0.240274 +180.0821 18.956854 +184.0406 27.165275 +226.0875 3.630447 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +83.0291 0.594005 +95.0294 0.147956 +110.0401 75.092956 +122.0401 1.300012 +138.035 100 +152.0877 0.19845 +156.0461 0.186171 +180.0821 1.682934 +184.0404 2.249722 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +110.0401 5.497855 +138.035 70.952302 +180.082 66.901558 +184.0405 61.558586 +226.0874 100 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +57.0134 0.143393 +75.0229 0.235481 +83.0291 12.5655 +95.029 0.939822 +110.04 100 +111.0479 0.355894 +112.0555 0.209535 +113.0397 0.542259 +122.0402 0.242111 +123.0353 9.386482 +138.035 1.624282 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +83.0292 3.085178 +95.0289 0.260213 +110.0401 100 +112.0559 0.164442 +113.04 0.136388 +122.04 0.645532 +123.0354 3.80251 +138.035 8.984434 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +95.0307 0.618147 +134.0411 0.279519 +136.0573 4.464969 +150.0728 0.668577 +152.0885 100 +224.073 1.59522 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +110.0403 0.420455 +138.0351 26.150728 +180.0822 100 +184.0405 74.329211 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +112.0557 27.033855 +152.0507 2.955493 +154.0663 3.478016 +216.0125 12.92521 +234.0231 100 +276.07 16.793828 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +157.1008 0.149508 +175.1118 1.440708 +197.1329 0.170413 +203.1069 0.242659 +225.1236 0.235722 +227.1793 0.387493 +240.1507 0.171047 +255.1745 100 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +117.07 1.041414 +128.0622 1.428303 +129.0698 14.529491 +131.0855 1.168881 +142.0776 6.933483 +143.0854 2.248115 +155.0856 1.167144 +156.0931 0.949813 +157.0645 4.079774 +157.1011 31.54788 +169.1012 1.369057 +170.1089 1.419218 +171.1166 2.972165 +175.1119 1.774403 +182.1084 1.526925 +183.081 0.944746 +183.1167 5.538948 +185.096 11.72178 +197.1324 37.587683 +198.1401 4.119512 +210.1042 1.612373 +211.1117 9.915058 +212.1559 44.492648 +213.1641 0.931536 +215.1066 0.956255 +225.1273 100 +226.1355 2.935141 +227.1792 7.864441 +239.1431 0.972795 +240.1507 32.833225 +245.1533 0.867984 +255.1739 21.757212 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +83.0291 0.344514 +95.0287 0.13894 +110.0401 73.594818 +122.0401 1.229609 +123.0357 0.110213 +138.035 100 +152.0872 0.139654 +156.0455 0.148322 +180.0818 1.343684 +184.0405 2.420038 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +129.0696 2.028859 +131.0855 0.63535 +133.101 0.591167 +142.0776 0.833015 +143.0854 0.601165 +147.08 0.524834 +157.0647 1.376088 +157.101 21.023261 +171.1167 0.837276 +175.1117 3.174807 +185.0959 11.24463 +197.1324 2.595253 +198.1405 1.177183 +203.1063 2.333504 +211.1116 2.710593 +212.1558 18.738787 +213.1635 0.63158 +225.1272 25.941201 +226.1351 5.410228 +227.1793 12.652024 +239.1435 0.858068 +240.1507 46.416986 +245.1532 1.539802 +255.1742 100 +273.1848 4.263858 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +67.0544 0.699264 +79.0543 5.57844 +81.07 1.436004 +91.0538 1.958177 +93.0699 18.916862 +95.0851 0.819922 +97.0647 2.980011 +105.0699 8.006513 +107.0855 4.603153 +119.0852 1.490861 +121.0649 13.144631 +121.1012 32.423196 +129.0705 0.864405 +131.0855 7.651898 +133.0646 1.057626 +133.1008 2.896829 +135.0805 12.751181 +135.1173 1.751785 +137.0959 0.993862 +145.1011 13.940519 +147.0804 8.761123 +147.117 4.328868 +149.0961 60.366667 +159.0805 2.534909 +161.0959 4.259021 +163.1117 6.6579 +171.0807 1.05673 +171.1166 7.058085 +173.0959 3.588815 +175.0746 1.37873 +177.1269 1.221356 +185.096 8.303936 +187.1112 3.469406 +189.1276 7.03272 +199.1116 2.098035 +201.1279 3.074843 +209.0961 0.978247 +237.1269 3.4325 +239.1431 6.919259 +253.1583 6.242943 +255.1743 1.996061 +279.1743 44.912286 +297.1848 100 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +57.0134 0.133543 +75.023 0.263067 +83.0292 11.936957 +95.0292 0.882501 +110.0401 100 +111.0481 0.372962 +112.0557 0.123984 +113.0398 0.459597 +122.04 0.259001 +123.0353 9.193267 +138.035 2.144195 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +91.0539 1.321128 +93.0698 2.024431 +97.0646 1.286014 +105.0698 2.961934 +107.0856 1.93591 +117.0695 0.29776 +119.0854 1.115137 +121.0648 5.093042 +121.1011 8.017285 +123.0807 0.7324 +123.117 0.468193 +129.07 0.584226 +131.0854 3.929102 +133.0651 0.480684 +133.1013 2.768514 +135.0804 7.42491 +135.1167 0.867433 +137.0966 0.647423 +145.1012 12.539219 +147.0804 2.831585 +147.1169 2.442032 +149.0961 35.822899 +159.0804 2.708086 +161.0961 4.001166 +161.1327 0.778501 +163.1116 5.271851 +171.0796 0.879502 +171.1168 6.334687 +173.096 3.129972 +175.0749 0.555597 +175.1122 1.036873 +177.1269 1.080103 +185.096 13.485782 +187.1116 4.295998 +189.1273 5.448779 +197.0958 1.496735 +199.1111 1.574679 +201.1273 11.52457 +209.0967 0.89335 +211.1121 1.18662 +215.1073 1.35165 +223.1118 3.565136 +227.1429 1.221449 +237.1273 4.420135 +239.1427 5.394917 +251.143 2.48753 +253.1584 3.943725 +255.1379 2.24215 +255.1739 1.500746 +261.1641 1.785081 +264.1499 0.38113 +279.1744 100 +297.185 0.439392 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +67.0542 4.132699 +77.0387 2.407403 +79.0542 31.701646 +81.0699 6.668562 +91.0544 9.548774 +93.0699 76.730595 +95.0855 6.254814 +97.0648 13.26934 +105.07 37.777211 +107.049 2.265566 +107.0856 31.851172 +109.0651 3.103014 +109.1007 1.553542 +119.0856 9.58483 +121.0649 68.397671 +121.1012 100 +123.0808 3.537246 +129.0698 5.571545 +131.0856 20.437398 +133.0647 7.155135 +133.1013 8.477797 +135.0804 31.796312 +135.1168 6.028781 +137.0954 1.758962 +143.085 6.108584 +145.0646 8.434762 +145.1013 28.454083 +147.0805 36.718641 +147.117 10.354752 +149.0961 84.469294 +159.0802 12.46879 +161.0961 15.864005 +163.1117 10.315787 +171.0803 4.87994 +171.1168 13.328918 +173.096 12.526623 +175.1113 2.217232 +185.096 23.286141 +187.1114 7.939983 +189.1276 5.038577 +197.0965 3.740921 +199.1115 6.128163 +201.1283 3.451046 +209.0968 2.33684 +211.1111 5.120254 +223.1113 8.374344 +225.1284 2.317907 +237.1275 6.806521 +239.1427 9.071571 +251.1425 4.68712 +253.1591 6.967355 +255.1755 2.030293 +264.1503 2.264016 +279.1741 23.180167 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +67.0543 4.494868 +77.0389 4.020025 +79.0543 45.871973 +81.07 6.828466 +91.0543 29.488213 +93.0699 100 +95.0487 2.059998 +95.0854 10.780186 +97.0648 13.349906 +105.07 55.918402 +107.0495 3.44131 +107.0856 48.736022 +109.0651 4.278787 +117.0699 9.652511 +119.0855 23.206183 +121.0649 92.459882 +121.1012 72.929141 +123.0807 2.928605 +129.0701 8.446129 +130.0783 3.444293 +131.0856 22.529104 +132.0565 3.105065 +133.0651 5.068228 +133.1013 8.023146 +135.0805 35.258379 +135.1173 3.343787 +143.0858 6.748612 +145.0648 8.754761 +145.1013 23.866512 +147.0805 40.127507 +147.1174 5.734828 +149.0962 41.906867 +157.1014 3.375989 +159.0803 13.298352 +161.096 13.087855 +163.1125 3.089308 +171.0809 6.825177 +171.1177 3.926938 +173.0963 10.291728 +185.0964 17.828787 +187.1116 4.290489 +199.1116 4.819257 +211.1108 3.623813 +223.1122 5.254249 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +67.0542 4.910788 +77.0386 3.559366 +79.0542 45.711521 +81.0699 8.39556 +91.0542 28.559953 +93.0699 100 +95.0855 5.797825 +97.0649 14.703934 +105.0699 53.682471 +107.0855 49.583345 +109.0648 5.87594 +117.0701 7.891532 +119.0854 18.546155 +121.0648 86.825495 +121.1011 64.564658 +129.0699 8.340397 +130.0775 3.612051 +131.0856 27.324073 +132.0567 5.423162 +133.0648 6.149797 +133.1013 8.045413 +135.0804 33.179017 +135.1167 4.452663 +143.0855 7.763601 +145.0645 10.660362 +145.1012 26.236206 +147.0804 30.247698 +147.1168 4.588288 +149.0961 37.63507 +157.1017 4.529734 +159.0804 15.059949 +161.096 11.845643 +171.0805 4.993988 +171.1173 5.150217 +173.0959 11.150567 +175.0752 4.210886 +175.1118 2.337961 +185.0961 12.794755 +197.096 6.392879 +199.1118 4.192368 +209.0966 7.392068 +211.1115 5.436855 +223.1126 4.399196 +237.1272 5.412208 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +53.0386 3.81654 +67.0542 11.396185 +77.0385 23.602945 +79.0542 77.574648 +81.0699 8.340246 +91.0542 100 +93.0699 74.950968 +95.0855 5.276266 +97.0647 4.812252 +103.0541 11.735723 +105.0699 80.526263 +107.0855 25.046997 +115.0542 16.015462 +116.0621 4.643094 +117.0701 13.565215 +119.06 3.626924 +119.0855 18.825298 +121.0647 66.05765 +121.1016 7.627176 +128.0619 10.345817 +129.0699 13.511882 +130.0777 6.36928 +131.0857 10.622658 +132.0571 12.829347 +135.0805 10.5907 +141.0695 6.27381 +142.0774 6.8508 +143.0856 5.449597 +145.0645 8.794998 +145.101 4.970825 +146.0727 5.526339 +147.0802 7.347078 +158.0727 8.580548 +159.0806 4.741311 +165.0703 4.481875 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +60.0444 1.387506 +65.0386 15.031238 +67.0542 9.840503 +68.0495 1.990029 +77.0386 3.437856 +80.0495 5.751332 +82.0652 4.034361 +83.0492 1.503 +92.0495 28.783255 +93.0335 20.081272 +93.0573 14.417341 +94.0652 68.861343 +95.0491 2.607728 +95.0855 1.113369 +105.0448 0.821454 +106.0648 0.646146 +108.0445 1.46124 +108.0685 1.062097 +109.076 18.560461 +110.0601 11.56984 +111.0439 2.498461 +119.0604 4.712215 +120.0444 100 +121.0281 0.917142 +122.0964 0.646873 +126.0547 0.555858 +133.0763 0.741471 +134.0601 1.685483 +136.076 0.581218 +137.0472 5.757956 +137.071 21.748658 +138.0549 28.316859 +138.0914 1.72472 +161.0713 0.929089 +162.0549 2.353209 +166.0862 23.789463 + +# SampleName = Clindamycin +# InChI = InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = KDLRVYVGXIQJDK-NOWPCOIGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04683599996724297 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.1871 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100100011011101111111110001101010010011111110011111011011111110111000000000000000000000000000 +126.1277 29.839474 +172.1331 1.601535 +299.1964 2.174461 +305.1625 1.572639 +323.1968 0.536616 +335.173 10.248252 +341.2069 5.554289 +353.1053 0.154496 +353.1889 0.689231 +371.1996 3.064694 +377.1841 100 +389.2102 23.833296 +407.1762 22.861844 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +60.0444 0.456305 +65.0386 0.775064 +67.0542 1.226469 +68.0495 0.722917 +80.0494 0.272899 +82.0649 0.280175 +83.0491 0.497886 +87.0553 0.288474 +92.0495 2.175743 +93.0335 3.039493 +93.0572 1.343023 +94.0652 16.682702 +95.0492 1.244945 +95.0854 0.286675 +109.0761 3.765272 +110.0601 0.933852 +111.0441 2.569705 +112.0394 0.649393 +119.0606 0.824646 +120.0445 41.876127 +121.0281 0.347264 +122.0964 2.758857 +123.0804 0.82253 +133.0762 0.755482 +134.0598 0.313084 +136.0757 10.824295 +137.071 20.239839 +138.055 9.185613 +139.0388 0.81908 +139.0754 1.077073 +140.0709 0.713533 +151.0865 0.755734 +154.0863 0.79729 +155.0816 0.322589 +161.071 1.651299 +162.055 5.294026 +166.0864 100 +167.0702 1.184271 +179.0815 2.615548 +180.0656 2.740534 +183.1129 2.407919 +184.0966 0.74203 +207.113 0.385038 +208.0967 4.080339 +225.126 0.909085 +226.1073 2.280634 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +87.0551 0.325209 +94.0653 1.124405 +120.0443 2.896944 +136.0757 2.202815 +137.0707 1.072838 +138.0549 0.55134 +140.0706 0.636102 +162.0551 1.803671 +166.0864 61.468792 +167.07 0.412683 +179.0815 2.961543 +180.0657 0.970107 +208.097 58.331361 +225.1236 100 +226.1074 3.820758 +243.134 16.292857 +296.1857 11.451356 +313.2123 64.43047 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +83.0292 3.492838 +95.0289 0.323908 +110.0401 100 +111.0476 0.153116 +112.0553 0.192523 +122.0399 0.662526 +123.0353 3.913093 +138.035 8.870328 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +67.0542 3.666064 +77.0384 2.922516 +79.0542 31.503984 +81.07 6.199269 +91.0542 11.358669 +93.0699 87.995017 +95.0855 5.921172 +97.0648 17.7911 +105.0699 43.365424 +107.0854 36.213036 +109.0649 4.851846 +119.0856 12.35173 +121.0648 73.77075 +121.1011 93.689517 +123.0807 3.067057 +129.0696 4.652634 +131.0855 24.743902 +133.0648 4.442065 +133.1012 8.636113 +135.0803 44.057172 +135.1166 7.405646 +143.0856 6.715396 +145.0647 7.463437 +145.1012 33.986138 +147.0804 40.670703 +147.1168 12.399536 +149.096 100 +157.1015 3.602032 +159.0803 16.911375 +161.096 18.707273 +163.1116 13.248057 +171.0802 6.393862 +171.1169 15.01974 +173.0961 14.879069 +175.0749 4.405368 +185.0959 24.955346 +187.1114 13.177409 +189.1275 5.595269 +197.0959 4.63853 +199.1118 7.906421 +201.1277 2.648288 +209.0951 3.595042 +211.1114 5.90507 +223.1117 8.945665 +225.1272 3.006894 +237.1275 5.130942 +239.1427 8.718993 +251.1427 3.773533 +253.1587 10.835677 +264.1514 4.078591 +279.1742 26.686837 +297.1845 11.20951 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +60.0444 0.269494 +65.0386 0.383356 +67.0544 0.315236 +68.0495 0.368399 +92.0494 0.529921 +93.0335 1.047248 +93.057 0.334235 +94.0652 4.019682 +95.0492 0.352283 +109.0761 0.461932 +111.0441 1.052116 +112.0393 0.541473 +119.0605 0.484756 +120.0445 15.278545 +121.0283 0.196755 +122.0965 1.486675 +123.0806 0.193996 +136.0758 8.576642 +137.071 6.047512 +138.055 3.045016 +139.0388 0.572352 +139.0754 1.671077 +140.0705 1.035036 +151.0867 0.602078 +154.0866 0.202346 +156.0656 0.1529 +161.071 1.026565 +162.0551 4.322434 +164.1072 0.668459 +166.0864 100 +167.0702 1.846229 +179.0816 4.76654 +180.0656 3.5174 +183.1128 1.080946 +184.0968 0.725806 +207.113 0.761948 +208.097 27.880863 +225.1234 12.625448 +226.1075 6.482976 +243.134 2.11168 +296.1858 1.109652 +313.2128 0.202646 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +94.065 0.682216 +120.0444 2.511216 +122.0965 0.366388 +136.0759 2.765988 +137.0712 1.016949 +138.0543 0.461573 +140.0706 0.649361 +162.0549 2.219654 +166.0865 63.661469 +179.0816 2.871543 +208.097 61.068832 +225.1235 100 +226.108 3.099786 +243.1342 16.772904 +296.1857 13.24362 +313.2127 73.100794 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +112.0556 0.622259 +216.0122 0.661278 +234.0233 100 + +# SampleName = Exemestane +# InChI = InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +# InChIKey = BFYIZQONLCFLEV-DAELLWKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006008000013935089 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +79.0543 5.824012 +81.07 1.749142 +91.0544 2.004538 +93.0699 18.160472 +97.0649 3.877266 +105.0699 6.276079 +107.0854 5.460322 +119.0855 2.180404 +121.0648 15.634694 +121.1011 31.214041 +123.0804 1.435954 +131.0856 5.690646 +133.0649 0.87835 +133.1011 3.957419 +135.0804 11.367332 +135.1168 1.164865 +137.0964 1.09018 +145.0644 1.969507 +145.1011 12.048878 +147.0803 9.353592 +147.1167 3.182784 +149.0961 56.892008 +159.0806 1.592214 +161.0961 4.481859 +161.1324 1.178068 +163.1116 5.771732 +171.1168 6.655994 +173.0962 3.232485 +175.1116 0.898666 +177.1275 1.715489 +185.0959 8.344321 +187.1118 2.826118 +189.1274 5.339537 +197.0956 1.068796 +199.1109 1.464983 +201.127 2.652475 +209.0961 0.951657 +211.112 1.330861 +223.112 2.237395 +225.1277 1.186959 +227.1432 0.99789 +237.1267 2.598062 +239.143 5.20008 +251.1429 1.263778 +253.1586 3.884468 +255.1741 2.804335 +279.1743 45.905614 +297.1848 100 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +83.0292 1.511839 +95.0292 0.156036 +110.0401 100 +112.0562 0.146202 +122.0401 1.399171 +123.0354 1.19781 +138.0351 40.624674 +156.0454 0.140407 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +60.0444 2.516063 +65.0385 1.155948 +67.0542 2.486769 +68.0495 1.126196 +83.0493 0.661148 +92.0493 1.348175 +93.0335 3.131359 +94.0652 35.995793 +95.049 1.474829 +109.0763 2.261773 +110.0602 1.567909 +111.044 3.663653 +111.0922 0.389182 +119.0605 1.275589 +120.0444 29.663436 +121.0284 0.839401 +136.0757 3.159066 +137.071 22.250423 +138.0551 100 +139.0387 1.708036 +155.0816 1.966304 +156.0656 3.46093 +161.0713 1.38571 +162.055 8.074471 +179.0815 1.837037 +180.0656 14.90406 +197.0925 3.978861 +198.0761 18.222353 +215.103 0.677978 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +60.0443 1.50174 +67.054 0.543804 +92.0498 0.496294 +93.0335 0.80804 +94.0652 13.605966 +109.0755 0.447239 +111.0443 1.704934 +119.0603 0.881717 +120.0444 13.230063 +121.0282 0.829979 +136.0759 1.594778 +137.071 8.785119 +138.0551 100 +139.0394 1.763826 +151.0864 0.369021 +153.1023 0.389325 +155.0816 0.732886 +156.0656 0.821065 +161.0713 0.609716 +162.0549 4.498558 +179.0814 3.94951 +180.0656 37.201333 +197.0921 41.954455 +198.0761 33.48349 +215.1027 15.793462 +268.1542 5.012911 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +94.0652 1.948741 +119.0605 0.340297 +120.0445 1.830146 +137.071 1.674614 +138.055 25.594395 +179.0812 1.492905 +180.0656 26.217684 +197.0923 100 +198.0761 9.340391 +215.1027 33.247428 +268.1544 15.502734 +285.181 76.898353 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +120.044 0.451068 +137.071 0.154543 +138.0551 7.661969 +162.0549 0.292423 +179.0815 0.912276 +180.0656 9.528765 +197.0924 100 +198.076 1.534854 +215.1028 20.080677 +268.1545 15.007096 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +60.0445 2.848717 +65.0386 5.99495 +67.0543 8.376525 +68.0495 1.977976 +77.0387 1.923215 +80.0496 0.926308 +82.0651 1.050968 +83.0492 2.266973 +92.0495 5.562644 +93.0336 8.727765 +93.057 0.935268 +94.0653 87.465716 +95.0491 2.981853 +109.0522 0.719882 +109.076 8.298213 +110.0601 5.449783 +111.0441 3.059225 +119.0608 1.863029 +120.0446 66.016399 +121.0284 1.175719 +133.076 1.151161 +134.0606 1.511741 +136.0756 1.866636 +137.0711 35.664005 +138.0551 100 +139.0391 1.251153 +155.0813 1.059626 +156.0656 4.003994 +161.0711 1.7539 +162.0551 5.985026 +179.0812 0.716717 +180.0658 3.944302 +198.0759 4.564783 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +216.0126 1.471442 +234.0231 37.154085 +276.0703 100 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +93.0575 0.16873 +94.0651 1.835823 +120.0445 1.936895 +136.0758 0.262578 +137.071 1.60142 +138.0551 26.458196 +139.0386 0.238511 +162.0549 0.64665 +179.0814 1.399312 +180.0657 27.286024 +197.0924 100 +198.0762 11.135564 +215.1028 32.682483 +268.1544 14.950948 +285.1812 76.890222 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +274.0559 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +109.0448 6.124189 +112.0557 100 +124.0557 28.180355 +135.0478 21.071224 +154.0663 2.078884 +216.0121 11.25635 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +60.0444 2.275095 +65.0386 1.169246 +67.0543 2.823763 +68.0495 1.184451 +77.0387 0.837049 +83.0492 0.939677 +92.0496 1.294788 +93.0336 2.952681 +93.0573 0.236678 +94.0652 39.094435 +95.0492 1.382371 +108.0446 0.20789 +109.0761 2.133632 +110.0601 1.712106 +111.0441 3.364101 +111.0917 0.258909 +112.0392 0.252587 +119.0606 1.368512 +120.0445 29.529303 +121.0284 0.770693 +133.0762 0.708782 +136.0758 3.034007 +137.0711 22.115814 +138.0551 100 +139.039 1.237718 +151.0868 0.494739 +155.0816 1.796158 +156.0656 3.917054 +161.0711 1.254742 +162.0551 8.072655 +179.0817 2.255231 +180.0656 14.997896 +197.0922 4.099877 +198.0762 17.791221 +215.1019 0.80142 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +60.0444 1.741999 +67.0542 0.806279 +68.0496 0.449618 +77.0384 0.301408 +93.0336 0.751335 +94.0652 13.231274 +95.0488 0.274679 +109.076 0.687174 +110.0602 0.459203 +111.044 1.818301 +112.0394 0.280443 +119.0604 1.201979 +120.0445 12.299078 +121.0285 1.023914 +136.0759 1.906488 +137.071 9.612032 +138.0551 100 +139.039 1.509942 +151.0867 0.438834 +153.1021 0.457787 +155.0818 0.602849 +156.0655 0.974318 +161.0707 0.482258 +162.0551 5.209749 +179.0815 4.620535 +180.0656 36.980108 +197.0922 43.771358 +198.0762 33.610152 +215.1027 14.924923 +268.1544 4.964672 +285.1818 1.140025 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +53.0385 1.613226 +60.0444 2.632962 +65.0386 25.116734 +67.0543 22.043992 +68.0495 2.66067 +77.0386 17.217652 +80.0495 6.7819 +81.0574 0.424782 +82.0652 7.589681 +83.0492 1.706591 +92.0495 32.202048 +93.0336 25.400934 +93.0573 11.968386 +94.0652 100 +95.0492 4.815154 +105.0448 5.519969 +108.0444 1.5866 +108.0682 1.261955 +109.0522 1.539309 +109.0761 8.326052 +110.0601 17.754312 +119.0604 5.825608 +120.0445 67.593939 +121.0283 0.680475 +133.0763 0.601161 +134.0602 1.138375 +137.071 7.21187 +138.055 21.550948 +162.0556 0.444119 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1809 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +94.0653 0.239548 +120.0444 0.426092 +137.0708 0.260039 +138.0551 6.871459 +162.0551 0.250739 +179.0816 0.877205 +180.0657 9.523435 +197.0923 100 +198.0761 1.706289 +215.1029 19.70976 +268.1545 15.306772 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +92.0507 100 +151.0882 53.061608 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +92.0505 23.444871 +136.0405 85.208709 +137.0246 12.086016 +151.0877 70.925986 +178.0504 9.916275 +195.0777 100 +207.1027 26.536886 +224.1294 22.192329 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +92.0505 93.545119 +134.0611 59.169738 +136.0404 100 +178.0507 21.822974 +195.0781 32.595177 +207.1026 38.818387 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +92.0506 100 +136.0404 26.809986 +151.0881 26.646156 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +92.0496 3.961674 +97.0452 3.663334 +109.0452 9.792029 +112.0558 100 +123.035 2.652172 +124.0557 36.367087 +135.048 34.158919 +152.0507 3.284982 +216.012 1.950575 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0874 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +83.0292 1.285652 +110.04 100 +112.0555 0.194088 +122.04 1.301386 +123.0353 1.009305 +138.035 41.33888 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +175.1117 1.349427 +185.0955 0.167523 +203.1066 0.317726 +227.1794 0.258062 +255.1747 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9703 29.556905 +79.9574 100 +93.9732 1.984334 +111.0254 1.912672 +120.9602 14.21913 +136.057 5.350992 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9703 28.361295 +79.9574 84.589414 +111.025 3.929776 +120.9603 100 +152.0883 12.907712 +168.0474 3.542962 +232.0082 7.156734 +274.0559 74.179366 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +91.0542 2.711184 +115.0542 2.863124 +117.0698 1.951837 +128.0621 4.400149 +129.0699 26.061253 +131.0856 1.507407 +133.1011 1.046294 +141.07 4.95696 +142.0777 13.037819 +143.0855 3.666974 +147.0802 0.620294 +155.0856 13.857553 +156.0934 4.55079 +157.0648 3.026301 +157.1012 21.748462 +167.0856 2.892892 +168.0932 3.675765 +169.1012 8.499966 +170.109 1.086352 +171.1168 1.698804 +182.109 12.135223 +183.0803 1.746504 +183.1168 16.132997 +185.0962 1.641565 +195.0804 1.063376 +197.1326 100 +198.1404 2.36525 +210.1039 13.218478 +211.1117 10.471582 +212.1559 23.97341 +215.1066 1.24858 +225.1274 91.070239 +226.1355 0.723485 +227.1797 1.566544 +239.143 1.079409 +240.1508 6.228067 +255.1746 1.189543 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +79.9575 0.458388 +111.0254 0.35905 +119.9762 0.625241 +120.9603 100 +136.0572 0.101862 +152.0883 6.260264 +162.0231 1.710388 +168.0463 0.117231 +210.0939 2.119171 +232.0086 10.894455 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +129.0697 2.380788 +131.0858 0.414923 +133.1013 0.734863 +142.0776 0.697968 +143.0859 0.842643 +157.1012 18.789928 +171.117 0.981346 +175.1119 3.88581 +185.0961 12.735611 +197.1322 2.610436 +198.1397 0.718602 +203.1067 1.816244 +211.1122 0.974668 +212.1558 19.275176 +213.1634 0.762228 +225.1273 24.775667 +226.1348 2.197725 +227.1794 12.891109 +240.1509 48.859644 +245.1529 1.223004 +255.1742 100 +273.185 3.960959 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +157.101 1.591913 +175.1116 2.880192 +185.0959 1.597276 +203.1062 0.932223 +212.1553 0.457896 +227.1792 2.984227 +239.1429 0.236039 +240.1506 7.471665 +245.1546 0.39667 +255.1742 100 +273.1845 39.268394 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +175.1117 0.183875 +225.1244 0.137555 +255.1741 13.585097 +273.185 100 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +197.1329 0.20873 +212.1562 0.14846 +273.1852 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +112.0557 27.499568 +124.0559 1.117394 +152.0504 3.915654 +154.0662 4.327334 +216.0124 14.872653 +234.023 100 +276.0699 16.135452 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0188519999824166 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.0555 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +76.9702 1.120736 +79.9573 1.523703 +120.96 6.183988 +152.0876 0.60188 +232.0087 0.629279 +274.0557 100 + +# SampleName = Galaxolidone +# InChI = InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 +# InChIKey = PGMHPYRIXBRRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000010000000000000000000001010010001000100100100000001000100000000011001011100011001110101101111000000000000000000000000000 +175.1114 0.213158 +197.1333 0.349681 +255.1742 13.441687 +273.185 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +92.0494 15.198438 +97.0446 11.054399 +109.0448 17.125064 +112.0557 100 +123.0354 13.466988 +124.0557 48.106678 +135.0479 48.230297 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +136.0571 0.179643 +152.0887 100 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +96.0555 0.133633 +114.0667 0.131264 +124.087 0.483762 +128.082 0.275433 +170.1039 0.336536 +198.1351 100 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +120.0443 55.20002 +162.0913 100 +166.0498 97.780018 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +94.065 0.88794 +136.0756 0.571518 +198.022 0.784798 +216.0327 35.365246 +258.0798 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9705 16.860506 +79.9575 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +184.1193 100 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0446 4.763572 +58.0287 0.57653 +68.0243 11.906849 +69.0083 10.407483 +71.0604 11.427655 +75.0551 0.489089 +82.0399 0.504674 +83.024 0.964806 +85.076 7.942353 +86.0347 0.549115 +96.0556 19.996093 +97.0396 4.322101 +100.0506 23.523233 +103.0868 0.627466 +110.0714 0.994905 +114.0662 17.840314 +124.0869 42.941532 +128.0819 51.276427 +141.1139 0.346447 +142.0725 1.937096 +142.0975 1.042321 +153.077 0.753768 +166.1088 4.569056 +170.1036 20.871106 +196.1196 0.891198 +198.1349 100 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 19.691726 +58.0287 7.214445 +68.0243 88.178221 +69.0083 30.093757 +71.0604 29.633801 +75.0553 3.10129 +82.0401 1.917003 +83.0241 3.192062 +85.076 7.933172 +86.0349 3.260247 +96.0556 37.50737 +97.0396 3.862507 +100.0506 100 +114.0662 7.387471 +124.0869 17.45262 +128.0818 23.671339 +138.0771 0.876601 +142.0721 2.756729 +170.1039 4.164431 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 16.294131 +58.0287 3.096283 +68.0243 63.224909 +69.0084 30.371931 +71.0604 32.29111 +75.0554 1.935623 +82.0398 2.475517 +83.024 3.729732 +85.0761 12.40853 +86.0348 3.334156 +96.0557 53.808598 +97.0397 8.263506 +100.0506 100 +110.071 1.594858 +113.0819 0.978056 +114.0663 22.164549 +124.087 51.49538 +128.0819 68.804691 +138.0779 1.323749 +142.0723 4.980947 +153.0778 0.85558 +166.1088 4.275813 +170.1037 17.55707 +198.1348 26.69776 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0446 0.623173 +68.0243 0.835453 +69.0084 0.969333 +71.0604 1.190472 +85.0761 1.004801 +96.0557 2.272564 +97.0395 0.605599 +100.0506 1.717265 +110.0715 0.270493 +114.0663 3.629333 +124.087 8.827943 +128.0819 8.707769 +142.0973 0.333695 +166.1087 0.942717 +170.1037 5.309422 +173.0218 0.131751 +196.1202 0.167333 +198.1351 100 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 4.251308 +58.0286 0.464733 +68.0243 11.560259 +69.0083 9.879243 +71.0604 10.648092 +75.0554 0.807674 +82.0399 0.730271 +83.0241 1.327419 +85.076 6.941381 +86.0351 0.496974 +96.0556 19.361186 +97.0396 4.770852 +99.0916 0.229937 +100.0506 22.109062 +103.0864 0.423207 +110.0713 1.272565 +114.0662 15.825872 +124.087 42.848844 +128.0819 51.868992 +138.0774 0.374302 +141.1138 0.445322 +142.0724 2.226169 +142.0975 1.102099 +153.0771 0.487711 +166.1087 4.917417 +170.1036 18.875546 +183.1117 0.307907 +196.1194 1.264433 +198.135 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +94.0655 0.942331 +136.0756 0.61621 +198.0219 0.93576 +216.0326 36.495279 +258.0796 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9704 20.081435 +79.9575 100 +120.9601 9.849369 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +95.0305 14.481146 +110.0414 8.522184 +134.0413 6.136361 +136.0572 100 +150.0727 6.913109 +152.0519 3.060307 +152.0884 27.78361 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +68.0243 3.709767 +69.0083 100 +71.0604 8.860055 +86.0349 11.80852 +96.0557 2.501228 +97.0396 17.959904 +113.0821 1.97155 +114.0661 77.739694 +124.0869 0.83837 +128.0569 0.442707 +139.0614 0.573954 +156.0882 1.422067 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +95.0303 4.312124 +110.0414 5.264167 +134.0417 2.277184 +136.0572 53.828339 +150.0728 5.854669 +152.0885 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +97.0393 0.107744 +114.0662 2.632189 +156.0883 0.10565 +184.1193 100 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +75.0243 1.984767 +95.0305 33.578179 +110.0414 22.077935 +134.0414 23.114022 +136.0571 100 +148.0572 2.561149 +150.0727 5.953608 +152.0513 1.600637 +152.0884 4.612454 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0084 1.742371 +71.0605 1.011726 +86.0352 0.282247 +97.0398 1.983592 +113.0824 0.275849 +114.0662 39.320786 +124.0871 0.446109 +141.1137 0.240641 +142.0975 0.120853 +156.0881 1.48083 +166.1088 0.201022 +184.1194 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +59.0128 1.232827 +77.0384 1.193617 +79.0544 0.516729 +91.0542 1.866686 +94.0652 100 +104.0493 1.273542 +106.0651 28.11374 +117.0573 16.559895 +118.0652 5.471307 +120.0444 5.266672 +122.9745 1.115084 +134.06 9.780545 +135.0677 1.157973 +136.0757 7.148128 +198.0219 14.736878 +216.0317 2.78505 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +152.0887 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 16.385398 +57.0697 1.472913 +58.0287 2.138473 +68.0244 22.969858 +69.0084 29.798111 +71.0605 10.433073 +75.0554 29.987574 +82.0399 2.226868 +83.0244 2.178746 +85.0761 11.108618 +86.0349 18.21882 +96.0557 19.625238 +97.0397 9.330481 +99.0664 2.052516 +100.0506 61.930759 +114.0663 27.606486 +128.0819 23.409156 +138.0779 4.44026 +142.0724 35.852473 +170.1038 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9704 21.105826 +79.9575 100 +93.0348 2.400578 +93.9727 1.217948 +119.9763 1.428262 +120.9604 30.491079 +134.0978 5.822039 +256.0639 2.312195 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +182.1048 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0457 100 +111.0677 47.302924 +154.0734 36.338161 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0083 1.50436 +71.0603 0.66491 +86.0348 0.282481 +96.0555 0.132674 +97.0396 1.71795 +113.0821 0.230669 +114.0661 38.276641 +124.0869 0.315014 +141.1133 0.135838 +142.0976 0.186849 +156.088 1.390428 +166.1088 0.218219 +167.0922 0.137179 +184.1192 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +68.0243 2.966783 +69.0083 100 +71.0604 8.125291 +86.0349 11.207065 +96.0556 2.215574 +97.0396 17.468378 +113.082 1.540322 +114.0661 74.078542 +124.0868 0.961276 +128.0565 0.271069 +139.0614 0.41803 +141.1128 0.146846 +156.0878 1.169115 +184.1191 1.339743 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9704 6.001222 +79.9575 4.20181 +93.0348 0.744971 +119.9764 3.096638 +120.9605 100 +134.0979 4.626923 +162.0235 6.882436 +192.1035 2.630083 +214.0186 11.914453 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +65.0384 0.910696 +77.0386 5.757584 +92.0495 38.286728 +105.0446 1.098787 +120.0444 100 +162.0915 1.705941 +166.0499 3.07741 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +95.0303 21.800303 +110.0413 17.506107 +116.0503 1.406338 +134.0414 21.718718 +136.0571 100 +148.057 2.171762 +150.073 6.169003 +152.0883 5.311981 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +77.0385 4.200466 +92.0495 25.866761 +105.0444 0.750522 +120.0444 100 +162.0913 13.216683 +166.0498 24.04437 +208.0968 3.59902 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0457 2.919493 +111.0675 3.721095 +154.0732 6.476892 +182.1043 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0458 100 +111.0677 34.780792 +154.0737 27.29869 +182.105 20.413825 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +59.0127 1.64562 +77.0386 0.443449 +91.0544 0.746949 +94.0653 100 +104.0494 0.372721 +106.0652 11.747913 +117.0573 3.723933 +118.0652 2.990788 +120.0444 5.920975 +122.9747 1.307235 +134.0601 17.591187 +135.0679 0.622403 +136.0757 25.621312 +156.0111 0.61267 +159.1041 0.516537 +176.1069 0.428358 +198.0221 37.676248 +216.0324 44.179669 +240.0693 0.743918 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +53.0385 3.736035 +65.0386 7.468226 +77.0386 48.648963 +92.0495 100 +95.0494 7.372762 +105.0447 15.20265 +120.0444 62.404795 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0459 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +154.0731 0.503847 +182.1047 100 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +65.0386 3.181541 +77.0385 16.095764 +92.0494 68.062031 +105.0447 5.649464 +120.0443 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +226.1664 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0458 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0458 100 +111.0675 14.295288 +154.0729 11.577816 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +95.0305 0.349674 +110.0415 0.964275 +136.0572 7.322167 +150.0728 1.082039 +152.0887 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0448 2.568156 +68.0244 5.555927 +69.0083 3.968705 +71.0603 1.765484 +75.0553 5.841378 +85.0761 2.827867 +86.0349 3.673474 +96.0557 6.105113 +97.0394 1.963372 +100.0506 13.263667 +114.0662 8.714762 +128.0819 7.971448 +138.0776 1.281198 +142.0724 11.556116 +170.1037 100 +226.1665 19.260808 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +198.1352 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9704 1.61972 +79.9574 2.905088 +120.9606 6.0585 +214.0185 0.541075 +256.0657 100 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +95.0305 5.519405 +110.0414 7.153241 +134.0413 2.778505 +136.0571 53.982269 +150.0728 6.448543 +152.0885 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0459 39.914889 +111.0676 45.458508 +154.0736 40.779926 +182.1047 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0458 26.84194 +111.0679 100 +154.0735 66.794 +182.1048 60.211227 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0458 39.381195 +111.0676 42.485643 +154.0733 40.857229 +182.1045 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0457 100 +111.068 10.612461 +182.1041 13.559269 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0457 2.51222 +111.0677 5.17281 +154.0732 5.240993 +182.1046 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +85.0762 0.217617 +96.0556 0.674927 +100.0502 0.607799 +114.0662 1.812169 +142.0724 1.296416 +152.1181 0.556991 +170.1039 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +96.0559 0.160615 +170.1038 9.120944 +226.1666 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0446 0.346725 +68.0243 1.533903 +69.0083 0.324697 +75.0554 0.919899 +85.0759 0.466206 +86.0351 0.299717 +96.0556 2.826014 +97.0396 0.299719 +100.0505 3.316933 +114.0663 2.555956 +128.082 1.471524 +142.0724 3.360087 +152.1181 0.252665 +170.1038 98.653394 +198.1352 0.29987 +226.1662 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0448 0.33854 +68.0244 1.287299 +69.0083 0.406477 +71.0604 0.265995 +75.0554 0.731242 +85.076 0.407407 +86.035 0.420816 +96.0557 2.576653 +97.0397 0.213676 +100.0506 3.257739 +114.0662 2.525723 +128.0819 1.599808 +138.0775 0.342321 +142.0725 2.808817 +152.1185 0.313119 +170.1039 96.17391 +198.1353 0.412009 +226.1665 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +94.0653 18.4054 +106.065 0.607161 +118.0656 0.279025 +120.0446 0.576374 +134.0602 2.763996 +136.0758 10.150894 +156.0117 0.200154 +176.1069 0.578098 +198.0222 11.083498 +216.0328 100 +240.0692 0.679957 +258.0796 19.28748 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +95.0301 0.537933 +110.0414 1.411722 +136.0571 7.444832 +150.073 1.320459 +152.0886 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +59.0127 1.678888 +77.0386 1.039072 +79.0542 0.813584 +91.0542 1.745257 +92.0496 0.568671 +93.0578 0.587525 +94.0652 100 +104.0496 1.18069 +106.0651 29.164562 +117.0573 18.150865 +118.0651 6.334993 +120.0444 7.022822 +122.9746 1.12113 +134.06 11.012142 +135.0679 0.894473 +136.0757 7.450998 +144.0802 0.335757 +159.1044 0.820715 +198.0219 15.178313 +216.0328 3.037771 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +75.024 4.163791 +95.0305 57.815724 +110.0413 63.698155 +116.051 6.761278 +134.0414 70.392302 +136.057 100 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +75.024 0.898137 +95.0305 17.909941 +110.0415 11.644358 +116.0508 0.655999 +134.0414 9.343178 +136.0571 100 +148.057 0.901071 +150.0727 9.84954 +152.0519 3.648405 +152.0885 30.020479 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +94.065 0.508113 +136.0757 0.557166 +198.0222 0.720014 +216.0326 100 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +95.0303 0.243278 +110.0413 0.614789 +136.057 3.784207 +150.0727 0.771923 +152.0886 100 +224.0733 1.106558 + +# SampleName = Flufenacet OXA +# InChI = InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) +# InChIKey = FFKNXXCOXIZLJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04546400001004258 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0728 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000001010000000000101000010010000000000010010100001000011001000000111100100001010111000101111111111000000000000000000000000000 +95.0305 37.385018 +110.0412 38.181194 +116.0508 3.736474 +134.0412 61.998785 +136.057 100 +150.073 4.832933 +152.088 2.580339 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +59.013 0.156854 +94.0651 17.747699 +106.0653 0.758823 +117.0574 0.227474 +118.0648 0.315261 +120.0444 0.519719 +134.0599 2.763863 +136.0756 9.446489 +176.1069 0.590169 +198.0218 9.951564 +216.0326 100 +240.0688 0.477541 +258.0793 17.588082 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +53.0386 0.325482 +59.0129 0.896286 +77.0386 3.526766 +79.0543 3.309452 +91.0543 3.301192 +92.0497 1.458177 +92.0622 1.211511 +93.0576 1.427004 +94.0652 100 +104.0496 0.950119 +105.0446 1.423941 +106.0652 42.097793 +116.0485 0.300059 +117.0573 32.245754 +118.0652 6.633455 +120.0444 7.18195 +134.0602 4.915468 +135.0679 0.949466 +136.0753 1.125075 +144.0814 0.437127 +198.0223 3.159831 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +53.0386 1.262434 +59.0127 0.629773 +77.0386 13.437204 +79.0542 8.278035 +91.0542 6.015279 +92.0494 2.087904 +92.0619 1.821946 +93.0572 2.371348 +94.0651 100 +105.0447 6.954474 +106.0651 47.814785 +116.0484 0.523776 +117.0573 34.052351 +118.0652 4.552348 +120.0444 5.997831 +134.0601 2.643375 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +59.0127 0.965017 +94.0652 100 +106.0651 10.896279 +117.0572 2.859789 +118.065 3.338843 +120.0443 4.7264 +134.06 17.417774 +135.0676 0.511025 +136.0756 22.009757 +159.1041 0.550617 +198.0219 34.426449 +216.0324 41.316151 +240.0689 0.541316 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +53.0386 1.649097 +77.0386 12.974989 +79.0542 6.77543 +91.0543 4.147631 +92.0497 2.018338 +92.0619 2.025614 +93.057 1.929332 +94.0652 100 +105.0448 7.429273 +106.0651 44.952153 +117.0573 33.027289 +118.0651 6.161301 +120.0443 6.933858 +134.0603 2.164095 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +59.0129 1.233828 +77.0385 2.947244 +79.0542 3.208416 +91.0542 3.022428 +92.0497 1.479614 +94.0651 100 +104.0496 1.038716 +105.0448 1.216576 +106.0651 42.125013 +117.0572 30.503571 +118.065 6.823892 +120.0443 6.554717 +134.0599 5.707754 +135.0676 1.041245 +136.0757 1.086778 +198.0214 3.06767 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +79.9571 0.366251 +256.0655 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9704 22.964507 +79.9575 100 +93.0346 3.076636 +119.9767 3.889656 +120.9604 85.588683 +134.098 8.054848 +162.0236 2.342865 +214.0181 5.462464 +256.0655 82.661009 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045040000031804084 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0795 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +94.0649 0.309708 +136.0759 0.392452 +198.0219 0.895208 +216.0325 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +256.0655 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9704 19.721846 +79.9575 100 +93.9732 1.454381 +120.9603 9.573659 +134.0976 2.222219 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +53.0385 7.739671 +65.0385 9.462205 +77.0385 89.178562 +92.0494 100 +95.0491 10.682193 +105.0447 30.363112 +120.0443 23.207784 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9703 1.051087 +79.9574 1.58789 +120.9603 5.705302 +214.0179 0.715667 +256.0655 100 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9703 24.573581 +79.9575 100 +93.0346 3.192331 +120.9602 73.116344 +134.0974 7.91574 +214.018 6.760335 +256.0654 80.383115 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9704 20.215503 +79.9574 100 +120.9602 28.234469 +256.065 4.631111 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9704 2.810066 +79.9576 1.393686 +119.9762 1.239138 +120.9605 100 +134.0976 1.758628 +162.0234 4.058086 +192.1031 1.110259 +214.0183 6.868618 + +# SampleName = Propachlor ESA +# InChI = InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16) +# InChIKey = BFSZJLBDHMMCAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002959999960694404 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0649 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000110000001000100110010000100001010101011100001000010101000101101101110001010111001111011111111000000000000000000000000000 +76.9705 12.463546 +79.9575 100 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +77.0386 3.130851 +92.0495 24.279837 +120.0444 100 +162.0913 10.522352 +166.0498 22.53101 +208.0962 3.023128 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +77.0382 1.058737 +92.0496 0.795094 +120.0445 53.670915 +162.0916 100 +166.0501 86.753611 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +53.0385 1.001068 +65.0385 2.68771 +77.0385 16.97538 +92.0494 68.210261 +95.0492 1.39035 +105.0446 4.261233 +120.0443 100 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +77.0386 1.359313 +92.0494 7.688712 +120.0444 100 +162.0913 51.34363 +166.0498 59.206915 +208.0967 79.544056 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +77.0385 1.724133 +92.0494 6.386694 +120.0444 100 +162.0913 56.379263 +166.0498 62.285625 +208.0967 84.319143 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +53.0385 3.557029 +65.0385 5.163614 +77.0386 48.463427 +92.0494 100 +95.0491 6.969029 +105.0447 17.380606 +120.0444 71.18698 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +53.0385 5.852895 +65.0385 5.914149 +77.0385 100 +92.0494 99.048092 +95.049 9.785936 +105.0446 37.260231 +120.0443 20.483342 + +# SampleName = Propachlor OXA +# InChI = InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15) +# InChIKey = HYHJOUPYTUBFIX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.0968 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001010000000000100000010010000000000000010100001000011001000000101100100001010111000101111111111000000000000000000000000000 +65.0386 0.580163 +77.0385 5.791435 +92.0495 35.449236 +95.0491 0.713242 +105.0448 1.132196 +120.0444 100 +162.092 1.341152 +166.05 2.975077 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +69.0084 1.689387 +71.0603 1.452425 +82.04 0.683531 +83.0238 0.693725 +85.0761 3.370563 +96.0557 1.522852 +97.0397 3.322527 +100.0506 1.548412 +110.0713 3.796637 +114.0663 49.093841 +124.087 21.940728 +127.0975 0.549779 +128.0819 23.231465 +142.0726 0.625229 +142.0976 4.269353 +166.1084 1.446775 +170.1038 33.584699 +198.1352 100 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +183.1115 0.186546 +198.135 100 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +114.0663 0.204905 +124.087 0.371762 +128.082 0.287263 +170.1036 0.266426 +183.1106 0.102986 +198.135 100 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0446 0.490872 +68.0243 0.825063 +69.0083 1.286445 +71.0603 1.255712 +82.0397 0.119472 +83.024 0.174041 +85.076 1.192251 +96.0557 2.461353 +97.0397 0.742311 +100.0506 1.391054 +103.0868 0.123794 +110.0713 0.314155 +114.0662 3.864579 +124.087 8.867642 +128.0819 9.138379 +142.0725 0.106838 +142.0974 0.21115 +166.1087 1.010623 +170.1037 5.355796 +183.1123 0.123904 +196.1201 0.163678 +198.135 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +68.0244 0.369693 +69.0084 15.127425 +71.0604 3.986057 +86.035 1.666264 +96.0557 0.916785 +97.0397 9.877208 +113.0821 1.07149 +114.0662 100 +124.0871 1.254949 +139.0615 0.345352 +141.1133 0.631329 +142.0976 0.399769 +156.0881 3.769849 +166.1087 0.530831 +167.0924 0.285617 +184.1193 49.690639 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0083 0.522244 +71.0603 0.312206 +86.0349 0.297326 +96.0555 0.111996 +97.0396 1.144632 +99.0917 0.235178 +113.082 0.850261 +114.0661 100 +124.0868 0.24331 +139.0617 0.149864 +141.077 0.249278 +141.1134 0.308442 +142.0973 0.112963 +156.0879 3.48223 +166.1086 0.32573 +167.0926 0.312198 +184.1193 0.685844 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +114.0662 2.351243 +156.088 0.115743 +184.1193 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +184.1194 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +68.0243 1.322615 +69.0084 44.722762 +71.0604 7.542417 +86.0349 4.976023 +96.0557 1.858034 +97.0397 16.566045 +113.0821 1.485311 +114.0662 100 +124.087 1.419938 +139.0613 0.539939 +141.1135 0.42058 +142.0977 0.316804 +156.088 2.862355 +184.1193 11.60358 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +100.0505 0.137921 +170.1037 8.835916 +226.1664 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +68.0243 1.362223 +69.0084 45.846895 +71.0604 6.534303 +86.0349 4.767873 +96.0557 1.584002 +97.0396 17.080053 +113.0821 1.220112 +114.0662 100 +124.087 1.268509 +139.0616 0.504558 +141.1132 0.295931 +142.0976 0.255216 +156.088 2.414386 +166.1086 0.331935 +184.1194 10.730949 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +68.0243 0.236434 +69.0084 14.890611 +71.0604 3.561344 +86.0349 1.486346 +96.0556 0.862669 +97.0396 9.541325 +99.0918 0.106087 +113.0822 1.065859 +114.0662 100 +124.0869 1.504652 +128.0565 0.130776 +139.0614 0.279745 +141.1135 0.627215 +142.0974 0.354246 +156.088 3.584031 +166.1087 0.514887 +167.0927 0.437574 +182.1035 0.117349 +184.1193 49.767113 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +79.0061 0.352141 +146.0229 90.95896 +202.0856 100 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0538 0.677762 +230.1167 100 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0536 0.773335 +230.1167 100 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +57.0699 1.131487 +61.9792 0.885708 +68.0244 16.23363 +79.0059 24.545673 +104.0011 29.39901 +110.0462 8.128413 +128.0568 1.51242 +146.023 100 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +141.0156 8.85443 +161.0222 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +128.0565 7.340129 +184.119 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +84.0205 6.907706 +97.0771 100 +126.0421 45.538704 +139.0988 20.037714 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +81.046 7.965919 +97.0771 100 +126.042 13.549305 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +73.0083 21.656843 +93.0143 8.135946 +121.0093 100 +141.0155 19.293101 +161.0224 28.359181 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +121.0092 12.624908 +139.0207 1.983258 +141.0155 14.676477 +161.0217 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +58.0652 8.626593 +77.0386 3.729552 +79.0543 19.283507 +84.0808 3.120687 +86.0965 1.662148 +90.0464 1.169599 +91.0543 10.986725 +92.0621 1.795112 +93.0699 1.690392 +94.0653 0.888036 +95.0495 0.900563 +103.0543 21.086046 +104.0621 5.226952 +105.0699 42.465384 +107.0492 14.823772 +108.057 1.59677 +109.0648 2.66876 +115.0543 0.695343 +118.0413 11.304607 +119.0492 10.039858 +120.057 8.205852 +121.0649 23.469471 +122.0727 6.104238 +122.0962 1.064048 +123.0443 0.956603 +124.0521 1.362425 +131.0493 4.685673 +132.0572 2.1692 +133.0649 23.489059 +133.076 2.140441 +134.0727 42.00839 +135.0442 35.908671 +135.0805 9.276097 +136.0519 2.46545 +137.0597 4.741813 +138.0676 5.26887 +139.0756 0.88149 +146.0727 2.417634 +149.0598 5.634285 +150.0677 100 +151.0754 15.013557 +152.0832 2.826929 +159.0805 1.457193 +160.0881 0.837396 +164.0832 1.572148 +165.0911 68.452176 +172.0755 0.969662 +174.0917 1.761983 +176.0708 2.03376 +177.0912 4.717872 +187.0994 2.415591 +188.0705 1.002991 +191.107 2.041652 +202.0861 2.562661 +203.0941 1.754008 +218.1174 1.792005 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +57.0699 2.286322 +61.9793 5.287642 +68.0244 51.314834 +79.0059 67.285437 +86.0351 0.409817 +104.0011 89.685599 +110.0462 14.68708 +128.0567 1.342692 +146.023 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 30.638973 +58.0287 7.487373 +68.0243 55.359945 +69.0084 54.947943 +71.0604 14.684888 +75.0553 42.00894 +82.0399 4.805997 +83.024 6.563783 +85.0761 11.65344 +86.0349 29.698479 +96.0556 24.762901 +97.0396 9.092844 +99.0661 5.720208 +100.0505 100 +114.0662 21.398467 +128.0819 21.713542 +138.0781 3.558871 +142.0723 28.313986 +168.088 1.93826 +170.1037 30.496899 +196.1198 2.776664 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +161.022 100 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +56.0495 0.680492 +72.0808 0.994422 +74.0601 0.7467 +98.0965 1.291167 +116.1069 2.861713 +145.0648 1.325773 +162.0917 0.159947 +165.0547 0.636203 +191.0702 7.171355 +208.0969 0.313958 +226.1074 6.625051 +233.1164 0.170072 +250.1435 2.138297 +268.1545 100 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1398 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +222.1498 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +86.0347 0.155519 +128.0567 100 +184.1197 0.14296 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +57.0698 0.188374 +61.9789 0.141997 +68.0244 0.405218 +79.0058 0.753384 +104.001 0.68342 +110.0462 0.726934 +128.0565 0.137387 +146.0229 100 +202.0853 10.803111 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +58.0652 14.929906 +66.0463 2.134482 +77.0387 20.01784 +78.0464 7.474894 +79.0543 74.458728 +84.0809 11.637035 +90.0464 7.289987 +91.0543 54.666119 +92.0623 8.585874 +93.0699 9.213154 +95.0491 4.659336 +102.0465 2.798846 +103.0543 59.230496 +104.0621 18.929051 +105.0337 6.919428 +105.0444 5.905832 +105.0699 56.602618 +107.0492 67.328917 +108.0575 2.780432 +109.0647 7.002406 +118.0415 22.965442 +119.0493 39.181072 +120.057 22.261873 +121.0649 66.871207 +122.0728 12.248652 +124.0523 2.988624 +131.0493 14.468793 +132.0571 2.789546 +133.0649 26.503123 +134.0727 78.034146 +135.0442 94.075195 +135.0809 7.121024 +136.0518 6.203762 +137.0594 8.821827 +138.068 7.463916 +146.0729 5.705261 +149.0599 18.228978 +150.0676 100 +151.0753 17.948389 +152.0833 2.957577 +164.0837 3.153439 +165.0912 27.584081 +174.0917 3.486029 +176.0709 3.631498 +202.0871 3.277627 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +57.0698 2.349125 +60.0556 0.543716 +68.0243 2.228929 +69.0083 5.7339 +85.0508 8.567958 +86.0348 100 +110.0461 1.487035 +128.0565 55.740776 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +86.0964 0.174296 +98.0965 6.824053 +116.1071 20.016554 +145.0648 22.432378 +162.0914 1.801498 +163.0754 0.921707 +165.0546 5.077032 +179.0704 0.580538 +191.0704 100 +204.1382 0.68417 +207.1016 0.802829 +208.0968 4.737279 +209.0806 0.26737 +226.1075 54.71654 +233.1172 4.426979 +250.1437 16.032181 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +146.023 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +116.9977 0.326906 +146.0117 100 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +68.0246 0.12921 +146.0229 9.807678 +202.0855 100 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +57.07 0.274539 +61.9792 0.194934 +68.0243 0.596965 +79.0059 0.802528 +104.0011 0.641931 +110.0461 0.561521 +146.023 100 +202.0848 9.57393 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +104.0014 0.297949 +174.0541 17.953501 +230.1168 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +57.0698 2.601008 +60.0555 0.850328 +68.0242 1.784644 +69.0082 5.168338 +85.0507 8.40136 +86.0348 100 +110.046 1.482141 +111.0301 0.566379 +128.0565 54.772819 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0541 16.928508 +230.1167 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +57.0698 0.469951 +85.0509 0.105078 +86.0348 2.121015 +128.0566 100 +184.119 6.593563 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +54.0338 3.290654 +55.0179 0.131907 +55.0291 0.569778 +61.9793 0.156042 +62.9633 0.267831 +62.9996 0.401286 +63.9949 1.564017 +66.0213 1.56737 +67.0291 0.434121 +70.04 0.525013 +72.984 2.906889 +73.9792 1.794052 +73.9918 0.597023 +74.9872 0.117816 +74.9996 0.257498 +75.9711 0.349684 +75.9949 4.896474 +82.0288 0.604664 +83.0242 0.12999 +83.0365 0.486546 +83.0478 1.123428 +85.9793 0.116757 +87.9949 8.072933 +89.0027 2.238662 +90.0106 2.145235 +90.9946 0.151003 +91.0058 1.201411 +99.995 0.262635 +100.9901 29.894955 +101.9742 2.173792 +103.0058 1.372314 +103.9899 0.390424 +110.0349 0.651467 +116.9977 51.710264 +119.0008 0.349849 +126.0299 0.166117 +128.9851 1.221774 +146.0116 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01342799998838018 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.997 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +143.997 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01342799998838018 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.997 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +108.02 6.023975 +143.9969 100 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +116.9975 0.239815 +130.0053 0.14875 +131.0008 0.112213 +160.0272 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +83.0362 19.244396 +97.0771 100 +139.0996 6.137464 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +126.0427 0.831074 +182.1046 100 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9791 4.902168 +68.0243 87.543342 +71.0603 18.612479 +79.0058 52.362966 +96.0556 66.418798 +104.001 100 +110.0459 7.231411 +132.0323 50.472788 +138.0774 17.09502 +146.0227 52.305643 +174.054 95.951937 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +68.0495 0.178198 +69.0447 0.14914 +75.995 0.370477 +86.9997 0.184553 +87.9949 0.986642 +90.0104 0.116631 +97.0636 0.105107 +103.9896 0.175699 +115.9899 0.252906 +116.9977 2.956209 +124.0507 0.626125 +125.0587 0.118784 +128.9845 0.148191 +130.0055 1.819409 +131.0006 0.576896 +131.0133 0.776804 +132.0083 0.233976 +133.0165 0.171059 +145.0038 0.767645 +158.0122 0.160634 +160.0272 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +83.0363 9.014214 +84.0203 11.785588 +97.0772 100 +126.0423 42.085425 +139.0988 23.560804 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +57.0699 0.584522 +61.9792 0.312532 +68.0243 3.747963 +79.0058 5.922214 +104.001 6.551409 +110.0461 2.520346 +128.0565 0.940781 +146.0229 100 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +160.0271 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +150.0675 3.475237 +165.0911 100 +260.1645 3.626665 +261.1606 1.152981 +264.1967 0.587051 +303.2067 33.789828 +455.2907 72.18222 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +73.0082 9.310164 +93.0142 6.157674 +121.0094 81.004077 +139.02 5.559618 +141.0157 36.594285 +161.0225 100 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +121.0094 14.526571 +139.0199 3.744974 +141.0156 19.053351 +161.0217 100 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +161.0219 100 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +161.0219 100 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +73.0085 5.350335 +121.0094 92.243898 +139.0195 5.283181 +141.0157 39.078171 +161.022 100 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +73.0084 20.010225 +93.0145 7.496308 +121.0095 100 +141.0159 19.545104 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +56.0495 31.553269 +58.065 4.383699 +72.0808 10.658375 +74.0601 13.682247 +77.0386 11.695031 +79.0542 72.121871 +81.0699 4.603654 +84.0806 1.970097 +89.0386 33.719117 +91.0542 45.353082 +95.0491 12.310875 +98.0964 2.583064 +100.112 2.589969 +105.0449 3.984213 +105.0699 3.044695 +107.0491 27.517843 +109.0651 6.901992 +115.0542 20.413447 +117.0699 26.46076 +119.0493 10.520813 +123.0443 3.208294 +133.0653 1.811209 +135.0438 6.308338 +137.0599 6.017535 +145.0648 100 +155.0607 3.480432 +163.0501 23.145437 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +90.0105 2.088808 +146.0115 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +54.0338 1.105401 +55.0291 0.155283 +62.9996 0.188072 +63.9949 0.365818 +66.0213 0.168845 +67.0291 0.110703 +70.04 0.177808 +72.984 0.974907 +73.9792 0.310218 +73.9919 0.117323 +74.9996 0.199253 +75.9711 0.108961 +75.9949 1.426531 +82.0288 0.37048 +83.0366 0.226469 +83.0479 0.228525 +87.9949 1.421672 +89.0027 0.601096 +90.0105 0.983169 +91.0058 0.249479 +100.9901 6.947363 +101.9742 0.461473 +103.0058 0.39391 +110.0349 0.345283 +116.9976 17.021761 +119.0008 0.19938 +128.9851 0.407289 +146.0116 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +150.0669 0.510261 +455.291 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +146.0117 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +146.0114 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 18.467679 +57.0699 1.852094 +58.0287 2.024131 +68.0243 23.735132 +69.0083 34.46886 +71.0603 10.078903 +75.0553 29.843588 +83.0241 4.514463 +85.076 12.379577 +86.0349 20.069887 +96.0556 22.224624 +97.0396 13.19316 +99.0664 1.702632 +100.0505 69.880677 +113.082 1.06967 +114.0662 27.426907 +128.0818 27.786107 +138.0775 5.050341 +142.0723 45.305825 +168.0886 2.139516 +170.1034 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +54.0337 85.275219 +116.9972 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01342799998838018 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.997 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +143.9969 100 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +116.9973 18.643574 +124.0501 10.727456 +131.0006 30.842164 +131.0132 22.237775 +160.0271 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01342799998838018 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.997 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +143.9968 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +58.0652 3.859567 +77.0384 0.653311 +79.0542 3.056086 +84.0806 1.130628 +86.0963 0.514156 +91.0544 1.088987 +95.0856 0.484235 +96.0807 0.787246 +103.0542 2.94918 +104.0623 0.521555 +105.0699 15.801041 +107.0493 1.592905 +118.0414 1.725345 +119.0492 1.742735 +120.057 2.333021 +121.0649 3.439632 +122.0728 1.313721 +122.0966 1.795249 +124.0524 0.750473 +131.0488 0.573372 +133.0649 10.932779 +134.0727 9.776445 +135.0441 5.499368 +135.0805 6.372859 +136.0516 1.438794 +137.0601 1.076716 +138.0681 1.512423 +139.0751 1.035931 +146.0723 0.514769 +149.0601 1.100883 +150.0676 53.571898 +151.0753 8.104161 +152.0833 1.234527 +165.0911 100 +177.0909 5.373119 +179.1065 0.38956 +187.099 1.205938 +191.1068 1.046143 +194.1179 0.411866 +202.0867 1.145664 +203.0934 0.795646 +217.1101 1.312756 +218.1176 2.608082 +243.139 0.551171 +260.1646 3.483027 +261.1599 1.986336 +303.2072 1.733149 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +55.0291 0.166063 +57.0447 0.142588 +63.9948 0.150983 +67.0291 0.242037 +68.0495 0.807691 +69.0448 0.891555 +75.9949 1.607747 +78.0104 0.280719 +81.0447 0.179027 +86.9996 0.595586 +87.9949 7.213499 +90.0105 0.353667 +96.0443 0.297954 +96.0557 0.100101 +97.0397 0.30251 +97.0521 0.17422 +97.0637 0.342368 +100.9902 0.378553 +101.9741 0.406323 +103.0056 0.199608 +103.0184 0.247857 +103.9898 1.020742 +115.006 0.239296 +115.9899 0.8909 +116.9976 12.144971 +124.0507 1.723615 +125.0585 0.332868 +128.9851 0.626017 +130.0055 7.83237 +131.0008 1.578242 +131.0133 2.153072 +132.0087 0.753269 +133.0164 0.492584 +145.0038 3.855023 +158.0118 0.463276 +160.0272 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +146.0116 100 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 2.780737 +79.0059 3.447482 +96.0555 3.614152 +104.0009 4.308207 +132.0323 4.031736 +138.078 0.937522 +146.023 4.164995 +174.054 100 +230.1166 58.318454 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 2.219136 +57.0699 0.792098 +58.0288 0.338541 +68.0244 5.231666 +69.0084 3.952546 +71.0604 1.93328 +75.0553 5.763752 +82.0399 0.377067 +83.0241 0.833702 +85.0761 2.658136 +86.0349 3.237406 +96.0557 5.849074 +97.0397 2.601224 +99.0664 0.226195 +100.0506 13.582609 +113.0822 0.388839 +114.0662 10.028549 +128.0819 7.370727 +138.0775 1.414794 +142.0724 13.50652 +168.0881 0.64142 +170.1038 100 +196.1194 0.251781 +198.1356 0.219336 +226.1665 18.829752 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +173.1143 0.219485 +226.1665 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +85.0761 0.15607 +86.0349 0.229741 +96.0556 0.724523 +100.0506 0.698991 +114.0662 1.802542 +128.0818 0.167394 +142.0723 1.296777 +152.1182 0.483508 +170.1037 100 +198.1347 0.218956 +226.1664 1.325567 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01342799998838018 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.997 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +108.0207 5.560882 +143.9969 100 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +79.0055 0.384375 +96.0555 1.3454 +104.001 1.218524 +132.032 0.660775 +146.023 1.062811 +152.1181 0.753474 +160.0637 0.600193 +174.0541 100 +230.1178 0.513559 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +97.077 1.699381 +126.0422 3.94948 +139.0983 4.632751 +182.1048 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +86.0348 0.127048 +128.0566 100 + +# SampleName = Secbumeton +# InChI = InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = ZJMZZNVGNSWOOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999999027816 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001101000110100000100011101101011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 30.905593 +57.0698 2.348652 +58.0287 5.263732 +68.0243 63.267868 +69.0084 52.992282 +71.0604 17.918765 +75.0553 40.981591 +82.04 3.028005 +83.024 8.362744 +85.076 12.0335 +86.0349 30.174925 +96.0556 23.61078 +97.0396 6.828179 +99.0665 2.67376 +100.0505 100 +114.0662 17.765219 +128.0819 21.554213 +138.0773 4.503847 +142.0724 29.120132 +168.0879 1.803048 +170.1037 31.567713 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +96.0556 0.919077 +104.001 1.436532 +132.032 0.420551 +138.0773 0.441528 +146.0227 1.221579 +152.1181 0.885828 +160.0632 0.573248 +174.0541 100 +188.0696 4.026793 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9792 7.207053 +68.0243 83.309071 +71.0603 21.933287 +79.0057 46.151184 +96.0555 32.623277 +104.0009 100 +110.0461 5.693786 +132.0322 18.021635 +138.0772 8.331405 +146.0227 26.145387 +174.0539 10.779324 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 84.223318 +71.0604 22.671858 +79.0058 66.705197 +96.0556 67.699487 +104.001 100 +132.0323 61.527319 +138.0774 14.010896 +146.0228 61.771596 +174.054 97.409936 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +61.979 4.994671 +68.0243 88.304415 +71.0604 17.931934 +79.0058 36.310522 +96.0556 38.198703 +104.001 100 +132.0324 22.281958 +138.077 6.600007 +146.0229 21.874072 +174.0541 15.039489 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 14.266908 +71.0605 1.665234 +79.0057 12.93785 +96.0556 16.372117 +104.001 14.594257 +132.0323 18.758943 +138.0772 4.485219 +146.0227 17.988518 +174.054 100 +230.1163 9.598931 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 13.687033 +71.0604 3.136486 +79.0058 13.944248 +96.0556 14.349387 +104.001 15.913594 +132.0323 17.850965 +138.0775 4.625735 +146.0227 21.190309 +174.054 100 +188.0698 2.404887 +230.1162 10.100433 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +146.0229 100 +202.0859 1.917769 + +# SampleName = Sebuthylazine +# InChI = InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) +# InChIKey = BZRUVKZGXNSXMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001100000010100100110001101100011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 2.401977 +79.0058 2.373005 +96.0557 3.189447 +104.0009 4.268158 +132.0322 3.859175 +146.0227 4.548936 +174.0541 100 +188.0701 1.403327 +230.1165 55.568296 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +57.0698 0.199159 +79.0058 0.246636 +146.023 92.886873 +202.0856 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +57.0698 0.175402 +86.0348 0.484912 +128.0566 100 +184.1191 82.407608 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +57.0699 1.375436 +61.9792 0.844443 +68.0244 15.27806 +79.0059 23.809555 +104.0011 29.189391 +110.0462 7.251668 +128.0567 1.334166 +146.0229 100 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +57.07 2.784598 +61.9793 5.31662 +68.0245 52.993443 +79.0059 68.849453 +104.0012 90.873469 +110.0463 14.397381 +128.0568 1.538942 +146.023 100 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +146.0231 9.985795 +202.0856 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +83.0363 3.16531 +97.077 27.157619 +126.0419 23.699681 +139.0988 31.06921 +182.1045 100 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +57.0699 0.384947 +61.9792 0.23013 +68.0244 3.563773 +79.0058 5.948113 +86.035 0.146574 +104.001 6.562696 +110.0462 2.862453 +128.0566 0.836139 +146.0229 100 +202.0856 0.815663 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +83.0363 4.913017 +84.0204 13.740461 +97.0772 30.191149 +126.0423 92.569637 +139.0992 100 +182.1047 33.324378 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +57.0698 2.200806 +60.0556 0.237254 +68.0243 0.671507 +69.0083 1.897053 +85.0508 4.853886 +86.0348 64.103251 +110.046 0.882208 +128.0565 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +57.0698 0.901181 +69.0082 0.223783 +85.0508 1.14363 +86.0348 16.307588 +110.046 0.138889 +128.0565 100 +184.1191 0.48268 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +182.1047 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +57.0698 2.261031 +60.0555 0.255931 +68.0242 0.482475 +69.0082 1.424828 +85.0508 5.195697 +86.0348 62.178527 +110.0461 0.672766 +111.0302 0.1757 +128.0565 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +81.0459 14.098619 +83.0361 12.354216 +97.077 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +58.0651 1.166336 +79.0543 0.224704 +86.0966 0.376672 +95.0856 0.175537 +96.0809 0.277029 +103.0542 0.2163 +105.0699 1.309532 +121.0648 0.208796 +122.0965 0.820616 +131.0491 0.239212 +133.065 1.681437 +134.0728 0.429662 +135.044 0.489641 +135.0805 1.211574 +136.0521 0.233306 +139.0755 0.41924 +149.0598 0.208203 +150.0676 14.092628 +151.0754 1.865043 +152.0831 0.195135 +164.0837 0.278912 +165.0912 100 +177.0911 1.990298 +194.1176 0.234825 +217.1104 0.317569 +218.1175 0.982357 +233.1547 0.341978 +243.138 0.572256 +245.1417 0.333028 +260.1647 7.818712 +261.16 3.347613 +303.2069 15.225635 +455.2899 0.411567 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +141.0157 3.947074 +161.0218 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +150.0677 2.626188 +165.0912 100 +260.1646 2.824714 +261.16 0.82947 +264.1965 0.676288 +303.2068 29.117177 +455.2906 68.779389 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +84.0203 6.407506 +97.0771 33.428978 +126.0421 26.778193 +139.0988 32.383033 +182.1047 100 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +161.0217 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +134.0727 0.418632 +135.044 2.654729 +135.08 0.380149 +150.0676 14.215706 +165.0913 89.374311 +243.1383 0.602773 +260.1646 11.188074 +261.1598 0.725814 +264.1955 0.810869 +303.207 100 +386.2327 2.033469 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +455.2907 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403599998819118 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1047 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +97.0769 2.45359 +126.0421 4.266796 +139.0991 5.984253 +182.1047 100 + +# SampleName = 4-Trifluoromethylphenol +# InChI = InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H +# InChIKey = BAYGVMXZJBFEMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.026559999980690918 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000110000000000001100000010000100011000001010000100001111000000000000000000000000000 +121.0093 0.78622 +139.0201 0.611337 +141.0156 2.617915 +161.0219 100 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +53.0385 0.685665 +75.9948 0.465946 +76.9789 3.184022 +77.0386 18.051802 +79.0543 6.804637 +91.0542 2.603374 +92.0621 0.441852 +93.0573 1.53512 +94.0652 100 +95.0492 8.968679 +105.0447 4.902025 +106.0652 45.203326 +112.0074 0.570526 +117.0573 0.795088 +125.0152 1.010718 +134.06 1.751253 +152.0262 7.709054 +170.0367 9.693879 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0447 43.085139 +134.0964 100 +162.0913 34.982012 +206.081 50.346379 +230.1288 1.485255 +274.1187 6.867746 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +65.0384 0.249449 +73.0648 0.524327 +77.0385 0.368318 +79.0543 0.317929 +91.0543 100 +103.0542 2.882429 +104.0495 1.735254 +105.0699 5.023166 +115.0543 4.751743 +116.0621 21.775459 +119.085 0.252626 +120.0211 0.270957 +128.0621 0.590777 +129.0699 18.797345 +130.0653 0.356014 +131.0856 63.918785 +132.0806 0.395889 +143.0605 0.9124 +145.0885 1.114536 +146.0966 0.699169 +148.1122 0.639174 +155.0605 0.314967 +158.0966 0.617276 +159.1044 0.367373 +160.1121 6.717384 +172.1123 0.403743 +174.1275 0.571741 +190.1227 0.534374 +220.1705 0.364587 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +56.0493 0.336545 +84.0809 100 +174.1277 5.805937 +220.1333 35.084012 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03650799999377341 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.0127 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +158.0124 100 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 1.632456 +91.0542 9.687141 +103.0544 0.395904 +105.0698 1.028906 +115.0544 0.599174 +116.0621 1.288361 +120.0209 0.258823 +129.0699 4.962194 +131.0856 100 +134.037 0.376513 +147.1043 0.776699 +160.1121 2.588366 +174.1279 1.293738 +190.1225 0.468095 +219.1625 0.389048 +220.1694 6.913639 +250.099 5.086248 +296.1417 0.959518 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +98.0965 5.949134 +116.107 19.994035 +145.0648 21.014418 +162.0917 1.074568 +163.0753 1.177956 +165.0546 4.925773 +191.0704 100 +204.1382 0.776856 +207.1008 0.937264 +208.0967 4.520157 +209.0806 0.582918 +226.1074 56.45065 +233.1172 4.222227 +250.1436 16.954194 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +58.0652 3.675979 +77.0384 0.529163 +79.0543 3.254002 +84.0808 1.169145 +86.0967 0.456204 +91.0543 1.365847 +96.0809 0.779093 +103.0543 3.293497 +104.0621 0.480449 +105.07 14.08202 +107.0494 1.39398 +109.0649 0.453948 +118.0412 1.638417 +119.0491 1.802858 +120.0571 1.502839 +121.0649 3.793549 +122.0728 1.026667 +122.0965 1.416055 +124.0522 0.506691 +131.0493 0.750837 +132.0572 0.616325 +133.0649 10.963466 +133.0761 0.676824 +134.0728 9.690229 +135.0442 5.879304 +135.0805 5.672615 +136.0521 1.88436 +137.06 1.417481 +138.0677 0.892856 +139.0755 1.280961 +146.073 0.558852 +149.0598 1.635962 +150.0677 53.882431 +151.0755 6.908494 +152.0836 1.190042 +164.0837 0.647805 +165.0913 100 +176.0709 0.434469 +177.0912 4.983045 +179.1068 0.322095 +187.0993 1.02012 +191.1069 1.049902 +202.0865 0.90872 +217.1101 1.021249 +218.1177 3.019756 +243.1377 0.597386 +245.1417 0.44582 +260.1648 2.995548 +261.1599 1.660666 +303.2063 0.974519 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 0.896023 +91.0546 0.613956 +131.0855 3.462106 +134.037 0.173902 +148.0523 0.164568 +220.1692 0.38006 +250.0994 52.79007 +296.1413 100 + +# SampleName = Sucralose +# InChI = InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 +# InChIKey = BAQAVOSOZGMPRM-QBMZZYIRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.025391999997737003 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000000000110001011100001010000100010100100000001001001110011010011110010010001011010101000111000000000000000000000000000 +359.03 100 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +268.1548 100 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +65.0387 0.232297 +73.0648 1.076488 +77.0388 0.20446 +91.0543 40.267122 +103.0543 1.018888 +104.0497 0.549308 +105.0699 3.141678 +115.0541 1.487585 +116.0621 7.114456 +129.0698 11.791635 +131.0856 100 +143.061 0.421694 +145.0884 0.264561 +146.096 0.652931 +147.1045 0.617705 +148.1124 0.677389 +159.1038 0.404345 +160.1121 6.909741 +172.1119 0.268307 +174.1278 1.994195 +190.1225 0.542708 +220.1697 3.920488 +250.0992 0.581764 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 0.847222 +91.0543 38.523085 +103.0542 1.242363 +104.0494 0.746479 +105.0699 3.287816 +115.0542 1.257735 +116.062 6.615002 +120.0209 0.335941 +128.0617 0.204167 +129.0699 11.86331 +130.0653 0.194306 +131.0856 100 +143.0605 0.405274 +146.0966 0.742819 +147.104 0.494815 +148.1122 0.738296 +158.0962 0.321745 +159.104 0.425498 +160.112 7.196677 +172.1121 0.379054 +174.1276 1.614945 +190.1225 0.759581 +220.1695 3.57496 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +56.0495 0.569373 +84.0809 100 +129.0693 0.160992 +174.1278 4.940881 +220.1333 32.879414 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +65.0386 0.614581 +77.0386 0.471268 +79.0543 0.491324 +91.0543 100 +103.0543 2.970412 +104.0495 1.353835 +105.0699 3.202237 +115.0543 6.388146 +116.0621 22.46477 +128.062 2.820265 +129.0699 12.66253 +130.065 0.300667 +131.0856 18.595973 +132.0807 0.693886 +143.0605 0.539762 +144.0807 0.564043 +145.0886 0.847922 +146.0965 0.764865 +148.1118 0.285967 +155.0604 0.778496 +158.0964 0.327036 +160.1121 1.403652 +172.1116 0.31292 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +56.0495 2.2397 +67.0543 0.502437 +70.0652 0.622767 +79.0543 0.277558 +82.0652 0.249234 +83.0728 0.115535 +84.0809 100 +91.0543 3.707213 +115.0543 0.946448 +117.07 0.647827 +128.0621 0.293478 +129.07 2.246354 +131.0855 0.1439 +146.0965 0.636803 +174.1279 1.617585 + +# SampleName = Sucralose +# InChI = InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 +# InChIKey = BAQAVOSOZGMPRM-QBMZZYIRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.025391999997737003 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000000000110001011100001010000100010100100000001001001110011010011110010010001011010101000111000000000000000000000000000 +359.0301 100 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1398 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +107.0504 98.595768 +121.0661 12.859085 +222.1499 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0493 0.581104 +70.0652 6.745665 +72.0808 3.118357 +82.0648 0.628117 +84.0807 2.143112 +87.0918 2.551136 +97.076 11.235607 +98.0839 15.558722 +99.0918 2.953011 +100.0995 0.752155 +106.0653 0.490726 +111.0918 56.467181 +113.1075 100 +118.0652 1.858288 +127.0863 0.787644 +139.0866 12.868588 +146.0601 6.328043 +147.0916 2.169243 +149.1074 11.217689 +159.0918 14.061286 +161.1077 0.965425 +175.0867 7.30803 +177.1025 2.094372 +187.0868 54.145496 +188.0945 11.86475 +189.1023 1.836146 +201.1024 1.54002 +204.1495 4.687306 +217.1208 2.462861 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +56.0495 21.329758 +58.0652 2.469036 +67.0545 0.617076 +72.0808 11.727539 +74.0601 17.107232 +77.0387 1.927679 +79.0542 20.450581 +81.0699 2.005163 +84.0807 1.400713 +89.0386 7.049968 +91.0542 19.706686 +93.0701 1.263267 +95.0491 6.737033 +98.0964 6.571538 +100.1122 2.246977 +105.0697 0.967954 +107.0492 11.943836 +109.0648 7.290683 +115.0542 3.70029 +116.1071 4.501183 +117.0699 9.22709 +119.0492 9.075785 +121.0648 1.255538 +123.0441 3.932376 +133.0648 2.911523 +135.0441 3.994737 +137.0597 6.388321 +145.0648 100 +147.0439 0.961358 +155.0605 1.469736 +163.0502 27.183251 +163.0752 2.261634 +165.0547 9.791365 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0495 40.969964 +58.0652 52.707919 +68.0495 1.028026 +70.0652 27.934432 +72.0808 28.810721 +77.0387 1.581242 +79.0544 0.530062 +82.0652 4.222798 +83.0604 2.521823 +84.0444 0.795151 +84.0679 0.835169 +84.0809 5.139182 +87.0916 0.952186 +96.0687 0.556444 +97.0761 100 +98.0839 19.463404 +99.0918 2.029576 +104.0495 0.626149 +106.0652 15.865653 +111.0918 18.842345 +113.1074 6.798429 +118.0652 5.638115 +123.0553 1.140732 +128.0498 0.742596 +130.0649 0.628751 +132.0444 2.273658 +132.0806 0.854352 +133.076 1.105177 +146.0602 0.618723 +149.1076 1.214388 +159.0916 1.513645 +187.0872 0.479427 +199.0871 0.64953 +216.1131 1.514158 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0448 63.722391 +77.0387 6.184789 +79.0542 26.809215 +91.0543 43.12335 +103.0543 11.399305 +105.0699 100 +106.0777 21.715278 +107.0855 12.601805 +118.0652 13.45385 +119.073 11.571359 +132.081 10.045435 +134.0965 64.630612 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +84.0808 3.073148 +220.1335 100 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +56.0495 1.045279 +67.0544 0.184457 +70.0652 0.402577 +82.0652 0.194578 +83.073 0.256828 +84.0809 100 +91.0543 2.672354 +96.081 0.272854 +115.0542 0.571758 +117.0697 0.257595 +129.0699 1.937016 +131.0855 0.218229 +146.0964 0.92057 +174.1278 4.758715 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +54.0338 0.355589 +72.9839 0.299564 +75.9949 0.316312 +82.0288 0.143086 +87.9948 0.218928 +89.0027 0.157183 +90.0106 0.435926 +100.9902 1.22934 +101.9741 0.100404 +116.9976 3.683929 +146.0117 100 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +131.0492 0.322476 +133.0648 1.109009 +134.0727 0.291139 +135.0441 2.178818 +135.0804 0.444704 +149.0597 0.705679 +150.0676 13.058332 +165.0911 91.960382 +177.0909 0.306029 +233.1536 0.535862 +243.1382 0.540529 +260.1645 10.972305 +261.1597 0.581574 +264.1956 0.707015 +303.2071 100 +386.2323 1.881043 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +54.0339 0.395032 +55.0179 0.138249 +55.029 0.732379 +57.0446 0.3128 +58.0287 0.575727 +60.9839 0.221728 +62.9632 0.170366 +63.9949 0.558297 +66.0213 0.166389 +67.029 0.985694 +68.0132 0.457474 +68.0495 2.070766 +69.0448 2.894139 +73.9794 0.263001 +75.9949 5.520555 +78.0105 0.694927 +81.0449 0.387439 +82.0287 0.523408 +83.0603 0.294108 +84.0556 0.290762 +85.0398 0.203614 +85.9793 0.572921 +85.9918 0.676488 +86.9995 1.279973 +87.9949 38.730872 +90.0104 0.944539 +96.0445 0.952707 +96.0554 0.214602 +97.0397 0.622277 +97.0527 0.255488 +97.0635 0.805205 +99.9711 0.529443 +100.9901 2.443777 +101.9741 1.608634 +102.0105 0.357612 +103.0056 0.517305 +103.0185 0.682274 +103.9898 3.128695 +105.0219 0.193955 +110.0344 0.143099 +115.0058 0.877254 +115.9898 2.914043 +116.9976 34.447786 +124.0507 4.180119 +125.0583 0.540047 +128.9851 1.659562 +130.0054 22.17719 +131.0007 2.372016 +131.0134 4.073432 +132.0086 1.498787 +133.0166 0.582752 +143.0011 0.197004 +145.0038 11.743023 +146.0114 0.164973 +158.0115 1.074506 +160.0271 100 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03650799999377341 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.0127 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +158.0126 100 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +67.0299 1.280362 +76.9704 3.08214 +79.9578 0.619517 +120.9604 15.690082 +148.077 8.436653 +242.0496 4.291517 +322.0871 100 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +76.9703 3.157896 +120.9602 13.707938 +148.077 7.411099 +242.0493 3.467648 +322.0868 100 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +84.0809 100 +174.1279 1.976883 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 1.428943 +91.0543 9.66385 +103.0543 0.344641 +104.0497 0.184613 +105.0698 1.10988 +115.0539 0.458459 +116.062 1.335087 +120.0209 0.281582 +128.0624 0.102899 +129.07 5.45304 +131.0856 100 +134.0368 0.236626 +146.0964 0.1434 +147.1043 0.870574 +148.112 0.141382 +160.1121 2.516169 +174.1278 1.508992 +190.1225 0.480913 +219.1617 0.392157 +220.1696 7.16816 +250.0992 5.29553 +296.1404 1.033965 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 4.147942 +91.0542 8.247007 +103.0542 0.213527 +115.0541 0.783526 +116.062 0.758106 +120.0209 0.249094 +129.0699 4.559123 +131.0856 100 +134.0369 1.378506 +147.1041 0.285392 +174.1274 1.042452 +176.1071 1.741218 +219.1617 0.902645 +220.1695 7.226197 +250.0993 97.5022 +296.1409 39.764344 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 0.28518 +91.0542 0.428533 +116.062 0.124197 +129.0699 0.40564 +131.0856 12.739693 +134.0368 3.732134 +148.0524 0.611711 +176.107 0.653541 +220.1696 1.571956 +250.0994 100 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0447 58.000216 +77.0386 6.903672 +79.0543 21.799572 +91.0542 33.059074 +103.0543 13.005571 +105.0699 100 +106.0778 16.449836 +107.0856 7.309456 +118.0651 8.657602 +119.0728 12.059021 +132.0805 4.179354 +134.0965 49.617991 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0448 52.133394 +105.0699 1.06779 +107.0856 2.598528 +119.0724 1.546683 +134.0965 100 +162.0915 8.795822 +206.0812 82.555793 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 +272.1041 2.22376 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 +272.1044 2.12417 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +75.9946 0.18404 +76.9789 1.941514 +77.0382 0.202268 +79.0541 0.44199 +103.054 0.242129 +105.0699 5.652517 +107.0852 0.196096 +118.0656 0.654453 +119.0855 0.490184 +121.0647 1.385767 +131.073 1.51182 +131.0855 0.815119 +132.0808 7.554315 +133.0886 2.041585 +134.0965 0.356614 +144.0806 0.637753 +145.0887 0.32734 +146.0966 2.094803 +147.1042 1.739958 +148.1122 100 +153.0465 0.282421 +174.0917 1.73649 +198.0679 0.702326 +224.0836 68.522056 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0302 100 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +76.9786 0.208942 +105.0697 0.202516 +131.0725 0.154423 +132.0807 0.675646 +146.0966 0.323568 +147.1045 0.271918 +148.1122 24.477779 +224.0838 100 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +67.0543 0.145938 +84.0809 100 +174.1278 1.841114 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0447 53.746981 +79.0543 4.72563 +91.0542 13.158999 +103.0543 3.962842 +105.0699 62.846892 +106.0777 16.555576 +107.0855 14.92141 +118.065 2.483878 +119.0729 11.971418 +132.0809 5.113007 +133.0757 3.199173 +134.0964 100 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +248.8555 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +58.0651 1.197858 +86.0966 0.346827 +105.0698 1.446181 +122.0967 0.949374 +133.065 1.267873 +134.0729 0.93371 +135.0438 0.712217 +135.0806 1.126998 +136.0513 0.286469 +139.075 0.284627 +150.0676 13.311401 +151.0754 2.111095 +165.0913 100 +177.091 1.877292 +218.1179 1.051489 +243.1383 0.655225 +245.1415 0.526641 +260.1646 7.792932 +261.1599 2.918071 +303.2068 15.102289 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +116.9979 0.341696 +146.0117 100 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +160.0271 100 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +67.0302 32.355915 +76.9703 66.651545 +79.9574 63.586689 +93.9733 6.040417 +94.9809 9.534393 +120.0821 31.491145 +120.9603 100 +130.0664 51.60705 +148.0771 96.667078 +242.0487 4.916708 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +67.0302 41.84371 +76.9704 68.977219 +79.9575 100 +93.973 13.930401 +120.0821 48.548329 +120.9606 37.472167 +130.0663 84.804613 +148.0768 33.43413 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +58.0651 8.400599 +66.0465 1.501781 +77.0386 19.792661 +78.0464 6.767949 +79.0543 64.275398 +84.0808 6.504411 +86.0964 1.691308 +90.0464 7.302798 +91.0543 48.286294 +92.0621 5.57481 +93.0699 7.95523 +94.0651 1.410655 +95.0492 6.046177 +95.0855 2.008832 +102.0464 2.326625 +103.0543 55.533765 +104.0621 17.98825 +105.0336 4.351692 +105.0448 5.444592 +105.0699 58.112519 +107.0492 63.09187 +108.0571 3.672802 +109.0648 5.768013 +115.0543 3.335751 +118.0413 21.886838 +119.0492 34.631165 +120.057 14.721265 +121.0649 68.438176 +122.0726 12.789354 +123.044 2.845661 +124.0519 3.135426 +131.0492 12.491931 +132.0569 2.755109 +133.0648 28.083182 +133.0761 1.698621 +134.0727 85.642741 +135.0441 100 +135.0805 7.155656 +136.052 7.175834 +137.0598 8.324253 +138.0676 6.435224 +139.0755 1.067324 +146.0727 6.129224 +149.0598 15.070033 +150.0676 88.505823 +151.0754 17.537521 +152.0832 2.018098 +159.0807 1.736641 +160.0885 2.454891 +165.0911 24.576283 +172.0758 3.479561 +174.0914 2.612026 +176.0707 5.781758 +177.091 3.252244 +187.0989 1.400164 +188.0706 1.314857 +202.0866 2.653951 +203.0935 1.275803 +218.117 1.406366 +303.2082 1.382781 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +67.0303 32.085004 +76.9703 59.748478 +79.9574 58.927397 +94.9812 11.324072 +120.0819 24.251056 +120.9602 89.181412 +130.0664 37.666285 +148.077 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +54.0339 1.120546 +55.0291 0.180847 +62.9996 0.204399 +63.9949 0.480216 +66.0215 0.172167 +67.0291 0.125117 +70.0401 0.266653 +72.984 1.262503 +73.9793 0.26706 +73.992 0.25669 +74.9996 0.161984 +75.995 1.64559 +82.0289 0.474828 +83.0366 0.242618 +83.0478 0.217316 +87.995 1.678103 +89.0028 0.846788 +90.0106 1.443177 +91.006 0.287822 +99.9944 0.106204 +100.9902 7.812657 +101.9743 0.657444 +103.0059 0.536451 +110.035 0.333321 +116.9977 17.699379 +119.0008 0.186881 +128.9851 0.514596 +146.0117 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +58.0651 7.837489 +77.0386 3.525983 +79.0542 18.487491 +84.0808 3.147515 +86.0965 1.44064 +91.0543 9.410419 +92.0618 1.584525 +93.0697 1.901148 +96.0805 0.957619 +103.0543 20.439618 +104.0621 5.089673 +105.07 42.109993 +107.0492 15.326191 +108.0573 0.993364 +118.0414 9.672808 +119.0493 9.067428 +120.057 8.1939 +121.0649 23.065932 +122.0725 6.495584 +124.0518 2.311013 +131.0491 4.496047 +132.0567 1.472864 +133.0649 24.246687 +134.0727 36.591099 +135.0441 32.227085 +135.0807 8.04397 +136.0517 2.205347 +137.0597 3.731034 +138.0675 4.309248 +139.0751 1.21783 +146.0723 3.008579 +149.0594 5.60896 +150.0676 100 +151.0754 14.51856 +152.083 1.682036 +164.0831 1.485022 +165.0911 65.948137 +172.0752 1.493571 +174.0906 1.400961 +176.0701 2.747195 +177.091 5.79077 +191.1061 1.930434 +217.1087 0.991865 +218.1171 1.890134 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +67.0303 50.61841 +76.9704 100 +79.9574 84.38159 +120.0814 22.955258 +130.0668 62.611855 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +248.8558 1.693016 +292.8451 100 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 0.854845 +91.0538 0.305888 +131.0855 3.620547 +148.0524 0.326974 +220.1695 0.341686 +250.0994 55.389344 +296.1413 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01342799998838018 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.997 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +143.9967 100 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.047215999984473456 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1187 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +174.1295 100 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +317.1859 4.182881 +401.2436 100 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +134.0966 85.675342 +162.0916 100 +206.0809 1.796242 +230.1289 24.018689 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +54.0338 3.19044 +55.0179 0.139091 +55.029 0.43292 +61.9795 0.252566 +62.9634 0.203032 +62.9996 0.469164 +63.9949 1.788171 +66.0213 1.649656 +67.0291 0.465589 +70.0401 0.744571 +71.0239 0.146653 +72.984 3.418908 +73.9792 1.648831 +73.9919 0.851446 +74.9871 0.128646 +74.9996 0.427769 +75.9712 0.385819 +75.9949 5.89068 +82.0288 0.821157 +83.024 0.124499 +83.0366 0.543877 +83.0479 1.145009 +85.9795 0.334751 +87.9949 7.962739 +89.0027 1.982723 +90.0105 2.228242 +90.9944 0.142631 +91.0058 1.258571 +99.995 0.260852 +100.9901 29.302315 +101.9742 2.257862 +103.0058 1.772817 +103.9899 0.478556 +110.0349 0.72586 +116.9976 50.469088 +119.001 0.30344 +126.0294 0.195189 +128.9851 1.282149 +146.0115 100 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +56.0495 32.691124 +58.0651 4.393322 +67.0542 2.541799 +72.0808 10.235811 +74.06 15.478167 +77.0385 11.115552 +79.0542 79.089695 +81.0699 5.56019 +84.0808 2.217634 +89.0386 30.770114 +91.0542 47.69808 +93.0698 1.344145 +95.0491 13.40101 +98.0964 2.646108 +100.112 2.271292 +105.0447 2.389213 +105.0699 3.886577 +107.0491 34.069141 +109.0648 7.18513 +115.0542 23.014687 +116.107 1.608954 +117.0699 25.471962 +119.0491 10.938828 +121.0648 1.587427 +123.044 5.463716 +133.0648 3.374134 +135.044 6.804854 +137.0597 4.258465 +145.0648 100 +155.0603 2.984202 +163.0502 23.96613 +165.0546 1.907081 +226.1082 1.37968 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +84.0808 31.498331 +174.1277 0.986119 +220.1334 100 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 0.255672 +91.054 0.679362 +116.062 0.250037 +120.0212 0.212589 +129.0699 0.422862 +131.0856 11.508924 +134.0368 3.38084 +148.0525 0.829925 +176.1071 0.687245 +220.1697 1.620087 +250.0998 100 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +116.9977 0.253982 +130.0055 0.140262 +160.0273 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01342799998838018 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.997 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +143.9968 100 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +91.0543 100 +103.0542 3.550232 +104.0499 1.517404 +105.07 5.049096 +115.0542 4.601392 +116.062 21.818735 +128.0619 0.822515 +129.0699 18.462735 +130.0652 0.489965 +131.0856 65.208581 +132.0809 0.639371 +143.0603 1.177651 +145.0889 1.189273 +146.097 0.692984 +148.1122 0.742412 +158.0961 0.488786 +160.1121 7.338166 +172.1121 0.414669 +174.1274 0.985361 +190.1228 0.359627 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +160.0273 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +54.0339 0.4002 +72.984 0.279978 +75.9949 0.388387 +82.0288 0.162392 +87.9949 0.261732 +89.0028 0.229962 +90.0106 0.524717 +100.9902 1.269469 +101.9741 0.102833 +103.0058 0.120884 +110.0351 0.105248 +116.9977 4.038586 +128.9851 0.105261 +146.0117 100 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +53.0384 0.22315 +75.995 0.426475 +76.9788 3.113444 +77.0385 7.265267 +79.0542 4.385863 +91.0542 3.602003 +93.0572 1.211436 +94.0651 100 +95.0491 11.554024 +105.0447 2.37477 +106.0651 57.462266 +112.0073 0.449737 +117.057 0.836338 +125.0152 0.989265 +134.06 4.380457 +152.0261 18.732871 +170.0366 51.074955 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01342799998838018 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.997 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +143.9968 100 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +56.0495 22.546778 +58.0651 2.457657 +72.0809 18.724659 +74.0601 22.617789 +79.0543 3.502093 +89.0387 0.831149 +91.0543 10.903584 +95.0493 2.970848 +98.0965 14.257311 +107.0493 4.545426 +109.0648 4.516955 +116.1071 13.378406 +117.0702 3.350923 +119.0492 9.194558 +123.0442 1.993527 +133.065 2.724497 +137.0598 9.284067 +145.0649 100 +162.0915 1.317024 +163.0503 13.142142 +163.0755 3.58654 +165.0547 23.537965 +179.0701 1.940672 +191.0702 25.485501 +226.1077 3.028867 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 4.105518 +91.0542 9.101049 +115.0546 0.493214 +116.0621 1.026787 +120.0209 0.328301 +129.0698 4.85318 +131.0856 97.827523 +134.0366 1.323673 +147.1045 0.370132 +174.1279 0.966306 +176.1067 1.87109 +219.1612 1.030119 +220.1694 7.199911 +250.0994 100 +296.1408 39.241612 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +75.9949 0.531398 +76.9789 5.36346 +77.0386 9.489571 +79.0543 27.99256 +91.0542 9.800235 +93.0699 1.693997 +95.049 1.169355 +103.0542 16.323224 +105.0699 82.250657 +106.065 0.407535 +106.0777 3.984777 +107.073 1.5137 +107.0855 2.147955 +115.0542 0.743569 +116.062 2.266001 +117.0573 6.366669 +117.0698 0.445664 +118.0651 20.884444 +119.073 1.158808 +119.0855 4.333139 +120.0808 7.089445 +121.0648 3.61217 +121.0887 0.738798 +121.1012 1.186268 +122.0964 2.470648 +123.0804 0.748575 +129.0699 1.275631 +130.0651 2.619515 +131.0729 7.477369 +131.0855 4.044192 +132.0808 59.783856 +133.0886 23.372029 +134.0964 1.800394 +144.0808 2.453499 +145.0886 0.629784 +146.0965 13.316197 +147.0679 0.695421 +147.104 0.760742 +148.1121 100 +153.0464 0.596168 +158.0966 0.735428 +160.0759 0.564957 +173.0159 0.286889 +174.0913 3.712808 +224.0834 2.998189 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +160.0273 100 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +67.0303 55.887545 +76.9704 95.980029 +79.9575 100 +93.9732 11.893236 +120.0821 55.645643 +120.9604 57.21611 +130.0665 83.086426 +148.0771 41.233291 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +134.0965 91.391731 +162.0914 100 +206.0808 2.609212 +230.1287 23.861172 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +84.0808 2.785663 +220.1334 100 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +65.0387 0.584715 +77.0386 0.439253 +79.0543 0.548185 +91.0543 100 +103.0543 2.919444 +104.0494 1.601098 +105.0699 3.761657 +115.0542 6.363107 +116.0621 21.752186 +119.0853 0.327033 +128.062 2.879269 +129.0699 13.103405 +130.0652 0.662121 +131.0855 19.145355 +132.0808 0.367459 +143.0604 0.721714 +144.0801 0.691132 +145.0883 0.582127 +146.0969 0.51784 +155.0602 0.799535 +158.0961 0.545716 +160.1121 1.82291 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +56.0495 16.490247 +58.065 2.184815 +72.0808 19.854955 +74.0601 19.456337 +86.0966 0.788542 +91.0542 1.953995 +95.0494 0.747992 +98.0965 24.792929 +107.0487 0.966449 +109.065 1.763893 +116.107 31.299294 +119.0488 3.364298 +133.0647 1.472286 +137.0597 3.785314 +145.0648 60.117952 +162.0914 2.003563 +163.075 3.407228 +165.0545 23.027389 +179.0703 2.924208 +191.0703 90.3939 +226.1073 30.877828 +250.1435 4.420235 +268.1544 100 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +56.0495 21.546269 +58.065 2.886388 +72.0808 11.866025 +74.0601 17.950198 +77.0386 1.897315 +79.0543 22.076044 +81.0699 3.229125 +89.0385 6.672924 +91.0542 22.657774 +93.0701 1.310528 +95.0493 8.048409 +98.0964 7.314833 +100.1122 1.49414 +105.0698 1.764158 +107.0492 10.816699 +109.0648 9.274512 +115.0542 3.982965 +116.1071 5.048572 +117.0699 11.611584 +119.0491 11.633644 +123.0441 4.640951 +133.0653 1.914022 +135.044 4.377897 +137.0596 6.524597 +145.0648 100 +163.0502 28.398451 +165.0546 8.981026 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +56.0495 0.522707 +84.0809 100 +91.0543 0.813394 +115.0543 0.316992 +129.0701 0.822456 +146.0964 0.285818 +157.101 0.247488 +174.1278 6.171933 +220.1336 2.740371 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.047215999984473456 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1187 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +174.1289 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0495 44.077845 +58.0652 49.174464 +68.0495 0.902794 +70.0652 24.478907 +72.0808 19.755073 +77.0386 3.243345 +79.0543 1.206374 +82.0652 2.763273 +83.0604 2.998411 +84.0444 0.449653 +84.0681 0.632224 +84.0808 3.060278 +96.0682 0.608114 +97.0761 100 +98.0839 5.2324 +104.0495 1.079762 +106.0652 12.420881 +111.0917 8.77883 +113.1074 1.04473 +118.0652 2.15533 +123.0554 1.645335 +128.0495 0.940074 +130.0652 0.586634 +132.0445 1.446086 +132.0807 1.011986 +133.0759 0.502943 +159.0917 1.2314 +199.0866 0.790018 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +76.9706 0.560982 +119.9757 0.276836 +120.9603 100 +130.0664 1.75569 +148.0769 20.543293 +188.9982 0.789288 +242.0494 36.612497 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.047215999984473456 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1187 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +174.1283 100 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +224.084 100 +256.1102 92.754925 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03650799999377341 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.0127 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +158.0126 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0495 20.160474 +58.0652 28.318397 +68.0497 0.657134 +70.0652 34.064529 +72.0808 28.125104 +82.0652 5.274026 +84.0681 1.001936 +84.0808 8.184589 +87.0917 1.746534 +97.0761 62.325472 +98.0839 46.576872 +99.0917 10.689966 +106.0652 7.471062 +111.0918 56.934609 +113.1074 100 +118.0652 5.748322 +132.0444 2.355633 +133.0759 1.291875 +149.1073 3.826544 +159.0919 7.087302 +175.0863 1.329055 +177.1022 9.818159 +187.0861 2.546854 +188.0945 1.474125 +216.113 1.177134 +217.1215 2.745138 +232.1438 6.979801 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +146.0115 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0495 38.203177 +58.0652 50.831365 +68.0494 0.806504 +70.0652 30.416985 +72.0809 27.869029 +77.0385 1.122076 +82.0653 4.267803 +83.0605 2.782984 +84.0683 0.930561 +84.0808 4.674733 +96.0684 1.261628 +97.0761 100 +98.0839 15.982466 +99.0917 1.639641 +106.0652 13.996599 +111.0918 21.953263 +113.1074 5.680555 +118.0653 4.820715 +123.0552 1.13404 +132.0448 2.181948 +133.0761 1.216166 +149.1075 1.880695 +159.0918 2.565356 +199.0865 0.899179 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +96.0371 0.247076 +97.0447 8.471999 +104.0494 0.400805 +109.0447 26.27116 +110.0399 1.026689 +112.056 0.498844 +123.0239 2.240665 +124.0556 100 +125.0394 0.718898 +132.0443 0.913631 +134.04 0.575851 +152.0506 67.50917 +152.0869 18.634171 +160.0499 0.330437 +166.1024 0.68879 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +56.0494 0.68626 +70.0653 0.210981 +84.0809 100 +91.0543 0.59742 +129.07 0.672915 +157.1013 0.343084 +174.1279 6.212657 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0495 0.685943 +70.0652 6.055663 +72.0809 2.892528 +82.0652 0.720923 +84.0809 2.206605 +87.0918 2.339083 +97.0761 11.085394 +98.084 16.271281 +99.0918 2.694314 +100.0996 0.711928 +106.0653 0.521672 +111.0918 55.124355 +113.1075 100 +118.0652 1.472083 +127.0867 0.779131 +139.0867 12.671586 +144.0806 0.284597 +146.0602 6.486103 +147.0917 2.309774 +149.1075 11.087046 +159.0918 14.736591 +161.1075 1.100985 +173.0266 0.288068 +175.0868 7.236316 +177.1024 2.618499 +187.0869 54.858304 +188.0945 10.274031 +189.1024 1.719902 +201.1024 1.104866 +204.1497 4.248762 +217.1212 2.160656 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +120.0821 15.009456 +130.0662 100 +142.0656 11.013177 +144.0818 44.516656 +146.0971 10.248796 +178.1238 15.625116 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +56.0495 2.296896 +67.0543 0.491218 +70.0653 0.551665 +79.0542 0.495286 +82.0652 0.393325 +84.0809 100 +91.0542 4.122108 +96.0806 0.251694 +115.0544 0.905145 +117.0701 0.390419 +128.0619 0.307393 +129.0697 2.460941 +146.0964 0.69779 +174.1279 2.263339 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 100 +58.0651 4.565542 +68.0494 1.684151 +77.0386 4.418463 +83.0604 11.634383 +85.0761 3.023801 +94.0652 37.196462 +104.0495 7.621629 +105.0448 1.220344 +118.065 2.991625 +128.0495 3.999008 +130.0651 2.433892 +132.0442 1.527298 +132.0809 3.789336 +145.0759 2.823356 +146.0599 5.064663 +159.0917 5.422373 +160.0868 0.983199 +188.0826 1.143419 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +56.0495 0.138947 +84.0808 32.058362 +174.1277 0.780859 +220.1334 100 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +83.0289 0.538392 +96.0372 0.797695 +97.0447 22.757073 +104.0495 2.317909 +105.0447 0.402021 +109.0447 27.633869 +110.04 1.782222 +111.0478 0.250346 +112.0557 0.987327 +115.054 0.721763 +123.024 6.747153 +123.0357 0.915174 +124.0556 100 +125.0398 1.120023 +132.0439 1.069768 +133.0445 0.443241 +134.0398 2.197133 +135.0607 0.699839 +136.0555 0.544326 +137.0635 1.217097 +151.0423 0.465329 +152.0505 23.484084 +152.0869 10.170341 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +248.8553 100 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0493 2.789227 +83.0603 0.811889 +85.0759 0.410021 +94.0652 0.555986 +111.0552 0.638848 +145.0763 0.193241 +159.0916 3.667522 +173.071 1.461187 +176.1187 0.183935 +187.0866 5.172078 +189.0889 0.570182 +204.1134 100 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 100 +58.0652 4.305096 +68.0495 2.118803 +77.0385 1.986573 +83.0605 17.140554 +85.0761 7.947776 +94.0652 37.924126 +104.0495 9.957483 +111.0554 1.688628 +118.0652 3.053206 +128.0499 2.039957 +130.0652 1.953008 +132.0443 1.358196 +132.0809 1.830942 +142.0648 1.013601 +145.0763 3.596403 +146.0602 10.685026 +158.0596 1.900634 +159.0918 14.171068 +160.0865 0.711631 +173.0713 1.3806 +187.0871 3.595044 +188.0823 0.658509 +189.0904 4.096347 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +180.0809 100 +181.0887 3.901614 +182.0965 24.071849 +192.0806 0.850112 +208.0759 3.872175 +210.0915 68.125581 +236.0705 7.710994 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0495 46.400426 +58.0652 48.052067 +68.0493 1.19538 +70.0652 22.848603 +72.0808 20.132281 +77.0386 2.833142 +82.065 3.15774 +83.0606 4.302534 +84.0683 0.876636 +84.081 2.70365 +97.0761 100 +98.0838 6.392558 +104.0497 1.648017 +106.0652 14.106248 +111.0917 9.395852 +113.1072 1.163033 +118.0653 2.718925 +132.081 1.029744 +146.0595 0.980727 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +58.0649 0.293989 +70.0652 0.662352 +72.0809 0.614328 +84.0808 0.196646 +87.092 0.34115 +97.076 0.414523 +98.0839 1.603412 +99.092 0.37931 +111.0917 3.626883 +113.1074 10.751973 +139.0867 1.368914 +146.0597 0.285928 +149.1075 0.715596 +159.0916 0.964755 +175.0865 0.464265 +177.1027 0.159203 +187.0866 2.718282 +188.0948 0.693446 +204.1498 0.244212 +232.1448 100 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +165.0698 0.943901 +167.0734 2.643686 +180.081 100 +181.0887 4.207703 +182.0967 33.958003 +192.0802 0.581869 +193.0895 0.691535 +208.0759 0.328432 +210.0916 19.686224 +236.07 0.272948 +253.0979 0.449327 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +167.0858 0.744955 +177.0694 0.641746 +178.0779 0.166701 +179.0731 3.271595 +193.0892 8.749127 +194.0966 100 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +180.0808 2.114235 +182.0962 0.879889 +208.0759 0.489963 +210.0914 47.84912 +236.0708 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.0694 0.209545 +193.0891 3.528257 +194.0967 100 + +# SampleName = Sucralose +# InChI = InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 +# InChIKey = BAQAVOSOZGMPRM-QBMZZYIRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.025391999997737003 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000000000110001011100001010000100010100100000001001001110011010011110010010001011010101000111000000000000000000000000000 +395.0073 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.039 0.530758 +90.0464 0.730021 +91.0543 2.205458 +116.0496 1.58709 +117.0573 3.149411 +128.0491 0.535093 +152.0621 6.970493 +154.0656 0.579686 +165.0699 6.761273 +167.0733 9.79514 +176.0623 2.183055 +177.0698 2.40894 +178.0657 5.060722 +179.0731 57.211461 +191.0734 1.688093 +192.0813 16.882602 +193.089 100 +194.0968 78.588844 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +57.0699 6.535445 +101.0708 0.38752 +174.1284 0.278943 +261.1968 0.462439 +273.1592 0.44841 +288.148 0.430278 +289.1547 2.583345 +317.186 100 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +57.0699 6.187315 +161.1332 0.233238 +202.1226 0.231011 +244.1213 0.389247 +261.1961 0.558647 +273.1599 0.434879 +288.1471 0.433173 +289.1546 2.563765 +317.1862 100 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +69.0697 2.021259 +77.0385 1.352429 +79.0542 6.781985 +81.0699 8.834304 +91.0542 22.185469 +93.0698 2.989264 +105.07 1.174137 +107.049 1.725611 +107.0856 2.101685 +115.0541 2.632953 +117.0701 3.609044 +119.0601 1.304003 +119.0857 1.688059 +121.0648 100 +132.0569 6.633358 +135.0803 5.944966 +144.0568 1.986283 +146.0721 0.922861 +147.0804 38.373913 +148.0756 1.855551 +149.0836 3.792499 +158.0726 6.407283 +159.0803 8.034795 +164.1067 1.135539 +173.0959 11.145363 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +317.1858 4.610663 +401.2432 100 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +57.0699 4.046431 +317.1864 100 +401.2439 13.410202 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0387 0.586436 +90.0465 0.686526 +91.0543 1.997642 +116.0496 2.048737 +117.0574 3.450313 +128.0496 0.62071 +152.0622 6.235456 +154.0656 0.247645 +165.07 6.8909 +166.0652 1.287484 +166.0778 2.144941 +167.073 10.187733 +167.0857 2.50989 +168.0808 0.503249 +176.0623 2.021626 +177.07 2.441074 +178.0653 5.140248 +178.0777 2.18153 +179.0732 58.293529 +191.0731 1.59836 +192.081 18.609768 +193.0889 100 +194.0966 82.809733 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +91.0542 1.14118 +121.0647 25.375069 +138.128 2.139466 +147.0804 12.489444 +159.0806 3.813739 +173.0959 2.799824 +215.1429 100 +246.185 92.651631 +264.1958 48.390776 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +79.0541 0.744261 +91.0542 1.720949 +93.0699 0.829345 +107.0855 1.228026 +121.0648 24.170111 +138.1277 2.527138 +147.0804 12.388917 +159.0804 2.75681 +164.1067 1.06732 +173.0961 2.554689 +215.1431 95.541851 +246.1851 100 +264.1954 43.455131 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +67.0543 1.307839 +69.0699 0.997076 +77.0386 4.121028 +78.0465 1.52871 +79.0542 7.759803 +81.0699 10.702466 +91.0542 39.819677 +93.0699 1.548596 +105.0448 1.06973 +105.0698 2.672813 +107.0491 3.467949 +107.0855 0.856198 +115.0542 6.101229 +117.0699 4.839798 +119.0604 1.145683 +119.0855 2.042944 +121.0648 100 +128.062 2.568305 +129.0698 1.713675 +130.0775 0.569561 +131.0491 2.290789 +132.057 6.692081 +135.0804 4.30371 +141.0698 1.767171 +144.0569 3.941596 +145.0647 2.452631 +146.0724 1.208927 +147.0804 18.185857 +148.0756 3.341775 +149.0835 3.136109 +155.0861 0.662275 +158.0726 8.031837 +159.0804 6.167798 +163.0994 0.771877 +173.0959 3.578529 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +53.0386 5.247848 +56.0495 99.373609 +58.065 2.851548 +68.0495 1.291537 +77.0386 48.548641 +83.0604 100 +85.0759 3.861639 +94.0651 28.172023 +95.0492 6.343795 +104.0495 93.964473 +105.0447 11.763694 +118.0651 3.367461 +128.0492 3.216575 +130.0653 1.804398 +131.0603 1.265635 +132.0446 1.161654 +132.0809 1.262988 +145.0759 2.281752 +146.0602 6.63956 +158.06 1.394326 +159.0917 6.097821 +199.0734 1.100289 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +57.0699 100 +71.0604 20.201965 +85.0396 3.00279 +91.0542 7.300563 +101.0709 27.072493 +102.0787 8.999333 +105.0698 24.995804 +117.0702 8.959361 +118.0646 2.781222 +119.0857 22.093997 +129.0701 12.326969 +130.0774 6.05062 +131.0728 6.586659 +131.0856 80.271533 +132.0568 4.962 +133.1012 39.018913 +139.05 3.052134 +143.0855 8.761078 +144.0813 5.612361 +145.0654 5.079526 +145.0888 11.571848 +145.1012 11.424056 +146.0597 14.640717 +146.0965 26.917003 +147.0802 5.0276 +147.1172 8.782833 +156.081 12.032102 +157.0883 6.576666 +157.1012 9.367163 +158.0593 2.676175 +158.073 11.370314 +158.0961 6.777722 +159.0805 18.54355 +159.1168 32.811464 +160.0882 27.938875 +160.1253 3.987368 +161.096 6.197073 +161.1326 9.334506 +169.1016 5.38778 +170.0956 3.171954 +172.0764 4.837828 +172.1121 9.935141 +173.0841 7.333698 +174.0914 65.417473 +174.1279 19.456264 +175.1112 5.717168 +185.0716 4.716477 +186.067 8.286337 +187.0753 16.437791 +187.1114 8.396977 +188.1072 13.842086 +189.1385 19.376606 +198.091 7.420002 +202.0855 4.223662 +202.1216 17.187174 +215.1056 6.142135 +216.0896 12.983354 +229.0972 17.853169 +230.105 4.157393 +233.1642 9.860552 +244.1208 16.9526 +260.1154 6.760461 +261.1246 5.555606 +261.1957 3.172911 +271.1437 32.454248 +273.1224 11.912998 +285.1584 3.975605 +287.1387 5.684081 +288.1474 18.338764 +289.1547 67.612691 +317.1853 35.817409 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +53.0386 7.525814 +56.0495 100 +58.0651 1.823005 +68.0494 1.25488 +77.0386 63.802146 +81.0335 1.821592 +81.0447 0.989522 +83.0604 87.040751 +85.0761 1.140283 +91.0542 1.459086 +92.0495 0.72601 +94.0651 23.769378 +95.0492 8.480132 +104.0495 44.325261 +105.0447 23.78176 +118.0651 2.008686 +128.0494 3.230286 +130.065 1.857586 +131.0603 0.517168 +132.0808 2.229156 +145.0761 1.118498 +146.0599 2.435925 +159.0917 2.687546 +171.0546 0.715098 +172.0635 0.559984 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +53.0386 3.986701 +56.0495 86.804941 +58.0651 3.109904 +68.0494 1.29528 +77.0386 42.962001 +81.0335 0.992501 +83.0604 100 +85.0761 3.186357 +92.0494 0.665883 +94.0651 27.734977 +95.0492 4.642839 +104.0495 87.962531 +105.0447 12.215322 +118.0651 3.066229 +128.0495 2.662096 +130.0653 2.287243 +132.0445 1.041991 +132.0806 1.546492 +145.0761 3.127885 +146.06 5.813611 +159.0918 6.941786 +172.0635 0.58354 +189.0896 1.932764 +199.0736 1.064067 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +67.0302 60.923895 +76.9703 85.049132 +79.9574 100 +93.973 16.244689 +120.0822 26.210695 +120.9606 11.843622 +130.0665 67.615521 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +322.087 100 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +322.0871 100 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.065 3.610296 +246.1859 15.186081 +264.1962 100 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0651 100 +67.0545 0.457956 +79.0543 1.746405 +81.0698 4.314205 +107.0492 36.872235 +121.0646 2.172058 +133.0648 23.76842 +145.0649 5.12845 +159.0804 9.049117 +163.099 1.002966 +164.107 1.260713 +173.0957 0.539884 +201.1272 3.120782 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0652 100 +79.0542 3.238724 +81.0699 6.495199 +91.0543 0.996224 +105.07 4.230944 +107.0493 52.785745 +121.0651 1.454842 +131.0853 1.530476 +133.0649 22.663516 +141.0701 0.605628 +145.0648 5.871812 +147.0801 0.770075 +149.0841 1.23674 +159.0807 4.997761 +163.0993 1.564737 +164.1064 0.647221 +169.0765 0.732675 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9701 5.40132 +79.9573 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +206.1177 3.094704 +220.0968 100 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +59.0491 0.173327 +68.0495 1.89527 +77.0386 0.595387 +79.0542 1.643531 +91.0543 1.14483 +103.0542 1.722283 +105.07 20.158845 +106.0653 0.325384 +106.0777 0.398999 +107.073 0.104287 +107.0857 0.287925 +115.0543 0.340115 +117.0573 8.929655 +118.0652 1.813185 +119.0856 1.029726 +120.0808 1.51174 +121.0886 0.776426 +123.0802 0.101944 +129.07 0.824961 +130.0651 2.555452 +130.0774 0.248714 +131.073 24.155507 +132.0808 100 +133.076 1.211166 +133.0885 1.44749 +134.0964 1.11427 +144.0808 4.518486 +145.0886 1.451305 +146.0965 55.021751 +147.1043 1.065322 +148.112 3.318881 +156.0808 0.216042 +158.0964 4.171148 +159.1043 0.853281 +174.0914 24.3107 +188.1074 0.183509 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9703 9.229576 +79.9573 100 +121.0662 1.806371 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9701 1.075014 +79.9572 2.635649 +120.96 4.53103 +121.0656 0.330154 +146.0979 0.364955 +300.091 100 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9701 9.416114 +79.9573 100 +119.976 1.504119 +120.96 13.257669 +121.0659 2.618191 +130.0662 1.284577 +146.0975 2.143242 +300.09 1.016445 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9701 12.345118 +79.9573 100 +120.9599 39.505069 +121.0657 2.260943 +130.0659 2.195519 +144.0826 1.292497 +146.0974 5.677224 +178.0172 1.743304 +178.1234 3.409427 +300.0906 43.4019 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +206.1177 3.045817 +220.0968 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +77.0387 15.418598 +79.0543 35.194175 +91.0543 40.568593 +93.0697 2.507172 +95.0493 1.829567 +103.0543 33.03058 +104.0495 1.095436 +104.0618 0.572631 +105.045 7.715137 +105.07 100 +106.0652 1.575827 +106.0778 10.670194 +107.0734 1.505969 +107.0856 4.705198 +109.0645 0.621876 +115.0546 1.401561 +116.062 2.39096 +117.0574 58.408479 +118.0652 47.99631 +119.0493 0.93233 +119.0604 3.4278 +119.0854 2.927599 +120.0808 11.081006 +121.0651 1.535739 +121.0882 1.518242 +129.0698 1.308197 +130.0652 29.098954 +131.0731 44.144991 +132.0808 71.108026 +133.0522 3.449505 +133.0763 1.287419 +133.0886 14.768061 +134.0967 0.547657 +143.073 1.369687 +144.0804 1.165037 +146.0603 0.973407 +146.0965 5.925289 +148.076 1.341574 +148.1121 13.210397 +149.0593 0.859692 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0448 30.534824 +105.0699 1.723485 +107.0855 7.267454 +119.0729 3.542172 +134.0965 100 +206.0811 9.902647 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +77.0386 3.866657 +79.0542 14.034581 +91.0542 20.483525 +93.0698 1.543544 +95.0488 0.391684 +103.0543 14.859073 +105.0699 97.304915 +106.0651 0.76577 +106.0777 12.312037 +107.073 1.178008 +107.0855 12.754563 +115.0542 1.107824 +116.0621 1.683194 +117.0573 40.480353 +118.0651 36.964194 +119.0491 0.40004 +119.0603 2.553589 +119.0856 4.562484 +120.0808 11.682606 +121.0648 1.915571 +121.0887 1.208878 +129.07 1.289315 +130.0652 13.856999 +131.073 48.507857 +132.0808 100 +133.0523 3.141626 +133.076 2.231723 +133.0885 29.654881 +134.0964 1.12336 +143.0728 1.513897 +146.06 0.996063 +146.0964 14.202672 +148.0757 4.345562 +148.112 48.627989 +149.0597 1.081127 +158.0965 0.790753 +174.0908 0.859479 +176.107 2.284539 +220.0968 6.922578 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +130.0661 100 +144.0815 19.652081 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +59.0493 0.136504 +68.0495 1.656542 +77.0385 0.642363 +79.0543 1.839317 +91.0543 1.28007 +103.0543 1.504732 +105.07 21.06419 +106.0653 0.392003 +106.0777 0.404623 +107.0728 0.12093 +107.0859 0.205515 +115.0541 0.593946 +117.0574 9.482172 +118.0652 1.599677 +119.0855 0.775937 +120.0807 1.151346 +121.0888 0.645173 +123.0809 0.106706 +129.0698 1.005792 +130.0652 2.441722 +130.0773 0.269268 +131.0731 23.513209 +132.0808 100 +133.076 1.09291 +133.0886 1.561527 +134.0964 0.898851 +144.0808 4.621196 +145.0888 1.313417 +146.0966 55.861833 +147.1041 1.181907 +148.1121 3.319198 +156.0802 0.186602 +158.0965 4.50791 +159.1043 0.768354 +160.1118 0.123727 +174.0914 24.378846 +270.097 0.287167 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +68.0495 1.594766 +130.0776 0.234369 +131.0729 0.169059 +131.0859 0.118836 +132.0808 20.02334 +145.0886 0.745139 +146.0965 3.905917 +147.1044 48.998705 +148.1121 8.505746 +159.1042 1.371484 +160.1119 0.485783 +174.0916 52.791307 +188.1071 0.228172 +189.1149 7.792199 +190.1227 1.096908 +204.1021 0.726804 +206.1176 4.234504 +252.0692 1.691533 +270.0797 100 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9702 9.694099 +79.9573 100 +120.9599 4.331207 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +79.0543 4.772624 +81.07 2.342488 +91.0542 3.989647 +93.0699 4.060273 +107.0854 5.353355 +121.0648 100 +132.0566 3.115659 +135.0803 6.529078 +138.1278 4.542459 +147.0804 71.142488 +159.0804 19.122181 +161.0961 1.617264 +164.1073 4.050185 +173.0961 27.21741 +183.1163 2.216784 +187.1122 2.192866 +215.143 79.252934 +246.1851 14.727087 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +57.0698 3.999262 +317.1861 100 +401.2431 12.865027 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +77.0386 12.975456 +79.0543 36.2551 +91.0542 38.921762 +93.0699 2.527987 +95.0491 1.5724 +103.0543 33.850596 +104.0495 1.244354 +104.062 0.833088 +105.0448 7.517904 +105.0699 100 +106.0653 0.974682 +106.0777 10.486732 +107.0729 1.357829 +107.0855 6.103176 +109.0647 0.435211 +115.0543 1.560541 +116.0622 2.266723 +117.0573 65.658828 +118.0651 50.303924 +119.049 0.543341 +119.0603 2.797734 +119.0856 2.630647 +120.0808 10.826491 +121.0648 1.471176 +121.0885 1.527675 +123.0803 0.425743 +129.0696 0.573086 +130.0651 31.11332 +131.073 45.488561 +132.0808 70.392858 +133.0523 3.244559 +133.0759 0.949279 +133.0886 16.324403 +134.0963 1.010933 +143.0728 0.934576 +146.0601 0.888603 +146.0966 4.824963 +147.1035 0.569122 +148.0755 0.919143 +148.1121 11.754344 +149.0597 0.614897 +196.0717 0.628921 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0494 7.120186 +58.0651 6.264872 +70.0652 17.450429 +72.0808 8.649603 +82.0652 1.070644 +84.0683 0.488437 +84.0808 2.993574 +87.0918 1.07306 +97.076 13.076757 +98.0839 20.81084 +99.0917 5.858849 +106.0651 1.571315 +111.0917 33.106375 +113.1074 100 +118.0652 3.037512 +139.0868 1.901756 +146.0602 0.585931 +147.091 0.523362 +149.1074 3.262298 +159.0917 6.527724 +173.0267 0.371044 +175.0865 1.698782 +177.1023 5.489261 +187.0867 8.479023 +188.0942 2.510627 +204.1496 0.562858 +214.1341 0.48392 +217.121 2.11908 +232.1447 80.215711 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 100 +58.0651 4.75684 +68.0495 2.171445 +77.0386 4.603568 +83.0604 14.026399 +85.076 2.219166 +92.0497 0.741883 +94.0652 36.9359 +95.0495 0.551365 +104.0495 8.475119 +105.0447 1.316743 +106.0652 0.548622 +118.0653 2.573149 +122.0601 0.479838 +128.0495 3.372438 +130.0651 2.922871 +132.0442 0.907834 +132.0806 3.547246 +142.0649 0.531142 +145.076 1.981812 +146.06 5.073893 +159.0917 6.022988 +160.0869 1.520011 +185.0709 0.492113 +189.0895 0.668246 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +165.07 1.195881 +167.0729 7.594083 +179.0726 0.639349 +180.0808 100 +181.0889 1.386174 +182.0964 19.670971 +192.0814 0.497628 +193.0884 1.341195 +210.0916 2.781093 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 24.154954 +58.0652 0.437904 +68.0494 0.383854 +77.0386 0.351848 +83.0605 10.745154 +85.0761 5.892237 +94.0652 7.457942 +104.0493 0.661322 +111.0552 2.02585 +118.0651 0.500189 +145.0763 1.836063 +146.0601 3.827044 +158.0604 0.660594 +159.0918 17.028652 +173.0712 5.225008 +176.1185 0.807172 +187.0867 19.221086 +189.0897 3.041373 +204.1135 100 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +83.0601 0.621779 +85.0759 0.392776 +94.065 0.680579 +104.0491 0.555046 +111.0555 0.487352 +145.076 0.525912 +159.0917 5.643729 +173.0711 2.682931 +176.1177 0.265599 +187.0865 8.598629 +189.089 0.698129 +204.1133 96.204462 +214.0977 100 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +76.9704 1.072006 +119.9766 0.630855 +120.0818 0.833714 +120.9604 100 +130.0664 4.14769 +148.0771 26.966473 +188.998 0.822553 +242.0496 44.318834 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +53.0386 8.253349 +56.0495 100 +58.0652 3.56982 +77.0387 62.956334 +81.045 0.873632 +83.0605 83.001856 +85.0762 1.374811 +91.054 1.027555 +94.0652 24.759263 +95.0493 8.206273 +104.0496 43.528679 +105.0448 19.411444 +118.065 2.238959 +128.05 3.605071 +130.0647 2.674296 +132.0805 2.705351 +145.0761 1.238787 +146.0596 2.960107 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0652 100 +67.0542 0.514083 +69.0697 0.547908 +79.0543 1.434136 +81.07 2.671357 +99.0804 0.634533 +105.0699 0.688847 +107.0492 37.13046 +119.049 0.672179 +121.0648 1.799604 +133.0649 22.300627 +145.0648 5.790025 +147.0806 0.739155 +159.0804 8.45356 +163.0992 0.932511 +164.1067 0.93191 +201.1274 2.517421 +246.1859 0.927652 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9188 100 +248.8554 42.139686 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +68.0495 1.59782 +130.0777 0.288427 +131.0732 0.177237 +131.0856 0.211865 +132.0809 21.194595 +144.0802 0.142937 +145.0887 0.92618 +146.0966 4.445675 +147.1043 50.631082 +148.1121 9.124228 +159.1043 1.657849 +160.1121 0.639353 +174.0914 55.078887 +188.107 0.241965 +189.1149 8.351489 +190.1226 1.218717 +204.102 0.701235 +206.1176 4.634317 +252.069 1.581293 +270.0794 100 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.047215999984473456 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1187 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +174.1285 100 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +132.0805 0.21695 +147.1044 1.845191 +148.1122 0.44573 +174.0913 1.189944 +189.1149 1.044998 +206.1178 0.305939 +252.0694 0.143955 +270.0796 100 +302.1059 1.291075 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +53.0385 0.834376 +56.0495 53.494054 +58.0651 1.310512 +77.0387 8.232205 +83.0605 99.909296 +85.0761 11.137486 +94.0652 17.049168 +104.0496 100 +105.0445 1.238228 +111.0554 2.162886 +118.0653 0.991791 +145.0761 3.541185 +146.06 6.732366 +158.0604 2.244196 +159.0917 20.033735 +169.0762 0.727867 +171.0915 1.36515 +173.0709 6.24277 +185.0714 0.852389 +186.1029 0.983036 +187.0867 19.480004 +189.0898 4.641741 +199.0739 1.860192 +204.1132 48.947794 +214.0976 77.470752 +232.1085 30.955285 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +179.0727 0.327907 +180.0807 3.579417 +182.0964 0.490011 +208.0758 0.913197 +210.0916 51.887888 +236.0709 100 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +53.0385 1.009417 +56.0495 100 +58.0651 3.357042 +68.0494 0.864823 +77.0386 9.777732 +83.0604 10.049104 +85.076 0.724052 +91.0542 1.094129 +92.0495 0.496774 +93.0573 0.568053 +94.0652 30.955927 +95.0491 0.816497 +103.0542 0.830291 +104.0495 4.525371 +105.0447 2.723073 +106.0651 0.815285 +115.0543 1.126157 +117.0572 0.913617 +118.0651 1.941529 +128.0495 4.281868 +130.0651 2.668011 +132.0441 1.071684 +132.0807 2.628263 +145.076 1.598189 +146.0601 1.780877 +159.0915 1.194041 +160.0869 1.33123 +188.0819 0.593251 +204.1135 0.848772 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +180.0809 70.064881 +182.0967 7.303158 +192.08 0.742451 +208.0759 12.517849 +210.0916 100 +236.0708 74.599291 +253.0973 16.196055 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 2.371257 +83.0604 0.675588 +85.0761 0.645213 +94.0652 0.655737 +111.0554 0.559399 +145.0761 0.198306 +146.06 0.318509 +159.0918 3.497791 +173.071 1.488912 +187.0866 4.710347 +189.0899 0.472985 +204.1133 100 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0448 34.353512 +91.0542 2.06764 +105.0699 13.245601 +106.0779 5.691774 +107.0856 12.059765 +119.0731 6.776174 +132.0807 2.060222 +134.0965 100 +206.082 1.029118 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1332 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +56.0494 1.075299 +67.0544 0.199315 +70.0652 0.345672 +84.0808 100 +91.0542 2.415309 +96.0806 0.350473 +115.0541 0.596181 +129.0697 1.689112 +146.0965 0.945005 +174.1277 4.480641 + +# SampleName = Sucralose +# InChI = InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 +# InChIKey = BAQAVOSOZGMPRM-QBMZZYIRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.025391999997737003 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000000000110001011100001010000100010100100000001001001110011010011110010010001011010101000111000000000000000000000000000 +395.0071 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +146.098 0.245468 +178.124 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +91.054 0.244638 +105.0699 2.827521 +106.0777 0.485193 +107.0856 3.352386 +117.0574 0.522157 +118.0651 1.104146 +119.0857 0.264403 +120.0808 0.885601 +121.065 0.118268 +130.0651 0.362271 +131.0731 2.144365 +131.0858 0.416401 +132.0808 19.936386 +133.0757 0.185662 +133.0886 2.575919 +146.0965 9.054075 +148.0757 2.114207 +148.1121 21.637445 +158.0964 0.621649 +164.1077 0.130863 +174.0911 0.570196 +176.107 5.650579 +178.1226 3.56827 +192.102 1.113866 +196.0737 0.130226 +206.1177 0.78264 +220.0968 100 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +67.0303 16.076162 +76.9704 28.829759 +79.9574 21.520109 +94.981 3.480521 +120.9604 100 +130.0664 11.012179 +148.0771 95.279874 +242.0496 22.254936 +322.0874 21.931266 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +180.0806 8.620123 +182.0961 0.442239 +208.0758 2.076576 +210.0913 18.896131 +236.0706 32.832003 +253.0973 100 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +180.081 100 +181.0888 3.289415 +182.0965 24.272405 +192.0799 0.526167 +208.0758 3.430032 +210.0914 61.150756 +236.0707 8.378919 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +180.0808 68.915734 +182.0964 7.566076 +208.0759 10.977177 +210.0914 100 +236.0706 75.873972 +253.0971 15.291395 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0495 35.849775 +58.0652 48.140461 +70.0652 33.143543 +72.0808 35.371664 +82.0652 6.127931 +83.0606 1.640902 +84.068 1.483797 +84.0808 7.664328 +87.0915 1.31095 +96.0687 0.937125 +97.0761 100 +98.0839 40.630653 +99.0917 6.696053 +106.0652 14.127323 +111.0917 40.753107 +113.1074 34.917355 +118.0651 6.87619 +123.0549 1.025553 +132.0446 3.223263 +133.0759 1.009142 +146.0601 0.992819 +149.1075 2.910041 +159.0918 5.944627 +177.1027 3.050968 +187.0858 0.983931 +202.0985 0.811723 +216.1126 1.195989 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +300.0909 100 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +165.0695 0.465304 +167.0728 1.963481 +180.0808 100 +181.0886 4.310447 +182.0964 32.145516 +192.0808 0.614448 +208.0752 0.872911 +210.0914 19.866387 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +79.0542 2.304025 +91.0542 6.639263 +93.07 0.736516 +103.0543 3.140349 +105.07 47.118915 +106.0649 0.403402 +106.0778 7.42732 +107.0855 19.322357 +115.0543 0.315802 +116.0623 0.709111 +117.0574 12.099451 +118.0651 16.266078 +119.0604 0.815575 +119.0855 2.716279 +120.0807 7.435602 +121.0649 0.943512 +121.0886 0.515656 +121.1014 0.714928 +123.0806 0.299443 +129.0701 0.873547 +130.0652 4.535083 +131.073 26.582911 +131.0856 3.908688 +132.0808 100 +133.0523 1.322735 +133.0761 1.597618 +133.0886 23.94906 +134.0963 0.626395 +143.0731 0.944539 +144.0804 0.22026 +146.0965 24.876973 +147.1043 1.429406 +148.0758 7.013713 +148.1121 84.72698 +149.0596 1.091026 +158.0967 1.193527 +164.1068 0.623976 +174.0914 1.327453 +176.107 10.020687 +178.1224 1.551778 +192.102 2.35444 +220.0969 62.799022 + +# SampleName = Metazachlor ESA +# InChI = InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) +# InChIKey = IPVCSECPEVHQOV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0010239999710393022 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.0867 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001100100101100010101000101010111010100110010101100101010101011100001001110111001101101111110101010111001111011111111000000000000000000000000000 +67.0302 16.930817 +76.9703 27.143404 +79.9574 18.325261 +120.0819 3.546127 +120.9602 100 +130.0664 10.146487 +148.077 92.363945 +242.0491 23.124442 +322.0866 23.723258 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +179.0725 0.239469 +193.0894 3.682421 +194.0969 100 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0448 46.507849 +107.085 0.79449 +134.0965 100 +162.0914 35.439346 +206.0812 50.999028 +230.1285 1.393103 +274.1187 6.821542 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0651 92.358076 +107.0491 4.727105 +133.0648 2.935851 +145.0647 0.586211 +159.0799 0.6436 +201.1273 12.827453 +246.1853 100 +264.196 93.828357 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +317.1864 100 + +# SampleName = Ritalinic acid +# InChI = InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) +# InChIKey = INGSNVSERUZOAK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.047215999984473456 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1187 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000001000000100000001100000110100010000001100000100111001011010000011100001101101101111111011111000000000000000000000000000 +174.1289 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +146.0962 0.102374 +176.1076 0.136371 +178.1225 0.569371 +206.1176 4.486375 +220.0968 100 +252.1229 45.08549 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +167.0736 0.234109 +177.07 0.476717 +178.0776 0.228626 +179.0726 0.618532 +192.0804 0.643454 +193.0887 4.101882 +194.0967 100 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +132.0803 0.287617 +146.097 0.107874 +147.1043 1.842864 +148.112 0.391886 +174.0914 1.535935 +189.1149 1.032466 +206.1177 0.297738 +252.0701 0.129402 +270.0793 100 +302.1056 1.236717 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +57.0699 48.987046 +71.0604 17.048208 +85.0395 7.194862 +91.0543 22.959382 +93.0698 9.015975 +101.071 9.33934 +103.0542 3.318314 +105.07 28.411013 +115.0543 8.374679 +116.0622 7.365074 +117.0699 24.882682 +118.0652 6.239299 +119.0856 25.418675 +128.0621 7.559085 +129.0701 25.770346 +130.0652 7.620919 +130.0778 13.915817 +131.073 15.304766 +131.0856 100 +132.0567 7.135976 +132.0813 3.692772 +133.1012 23.539813 +139.0507 2.308288 +141.0697 4.831732 +142.0657 4.719436 +142.078 5.568854 +143.073 5.979368 +143.0856 8.190019 +144.081 12.101106 +144.0933 5.247932 +145.065 16.899225 +145.0888 10.132273 +145.1015 12.693121 +146.0599 12.862575 +146.0967 31.744322 +147.0805 4.269202 +147.1168 3.619271 +155.0863 2.251087 +156.0806 11.423965 +157.0881 5.659963 +157.1013 4.010746 +158.0734 9.769146 +158.0962 8.13206 +159.0679 6.151265 +159.0806 24.450433 +159.1045 4.461865 +159.1169 15.026471 +160.0752 8.577029 +160.0885 19.755469 +160.1113 3.10716 +170.096 7.930468 +172.0627 2.461273 +172.0765 4.286346 +172.1118 4.685613 +174.0914 25.814826 +185.0707 7.626731 +186.0548 3.426482 +187.0755 9.371437 +187.1111 2.559626 +188.1071 10.024359 +189.1394 2.873303 +198.091 5.712867 +229.0969 5.398052 +271.1445 8.884852 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0448 48.764925 +77.0385 1.739326 +79.0543 6.343833 +91.0544 11.616844 +103.0545 2.348808 +105.07 53.501485 +106.0779 17.893588 +107.0857 15.218226 +118.0646 3.019481 +119.0731 14.515678 +132.0808 4.380993 +133.0761 1.743186 +134.0966 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +116.0495 0.172503 +152.062 0.204726 +165.0699 0.153993 +166.0775 0.159311 +167.0732 0.411757 +167.0857 1.019844 +177.07 0.745979 +178.0655 0.167256 +178.078 0.235756 +179.0731 3.432921 +192.0813 0.610408 +193.0891 8.698529 +194.0967 100 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +59.0492 0.167482 +68.0495 2.347485 +79.0543 0.370636 +85.0524 0.112301 +91.0543 0.429191 +103.0541 0.426886 +105.0699 6.964603 +106.0775 0.314432 +107.0854 0.387718 +117.0573 1.333524 +118.0652 0.961915 +119.0855 0.754645 +120.0808 0.837585 +121.0886 0.558528 +122.0964 0.100191 +129.0699 0.379288 +130.0649 0.444507 +130.0782 0.403704 +131.073 6.456665 +131.0854 0.515812 +132.0808 100 +133.0759 0.515299 +133.0885 1.254665 +134.0962 0.740131 +144.0807 2.549715 +145.0886 1.702874 +146.0966 44.686839 +147.1042 7.738604 +148.112 7.720704 +156.0807 0.138325 +158.0964 2.68768 +159.1042 2.215314 +160.0755 0.177799 +160.1116 0.219964 +174.0915 61.239735 +176.107 0.259272 +188.1071 0.315754 +204.1017 0.654636 +206.1181 0.323056 +270.0967 0.46464 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +57.0699 20.062995 +71.0605 2.717483 +101.071 6.157863 +102.0789 1.07694 +105.07 1.307433 +119.0854 2.044691 +131.0858 3.989623 +133.1014 3.90106 +145.0885 0.925353 +146.0965 1.285862 +147.1163 1.566803 +156.0809 1.019221 +158.0724 0.709841 +159.0804 1.295144 +159.1169 6.319179 +160.0887 2.014669 +160.1116 0.916849 +161.0961 1.548728 +161.1329 2.227157 +171.0772 0.777594 +173.1329 1.02415 +174.0913 8.556553 +174.1278 2.616404 +175.1122 1.709886 +183.0772 1.073934 +187.0751 1.321461 +187.1116 2.477839 +188.1074 2.928074 +188.1552 0.959229 +189.1387 2.825676 +200.1436 0.805186 +202.1224 4.980518 +215.1064 1.631584 +216.0903 2.120485 +217.1327 0.820708 +217.1701 2.03145 +229.0974 1.79109 +233.1652 3.253353 +244.1206 7.942416 +244.1433 0.771974 +261.1967 2.713148 +271.1433 3.484195 +288.1468 9.535473 +289.1546 39.324527 +317.1858 100 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +121.0643 0.399131 +215.1429 1.871984 +246.1854 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0382 0.145693 +91.0544 0.577315 +116.0496 0.644717 +117.0574 0.477647 +152.0622 1.697459 +165.0703 1.468393 +166.0654 0.365203 +166.0779 0.615603 +167.0731 2.477838 +167.0858 2.892315 +176.0625 0.563415 +177.0701 1.855722 +178.0656 0.728541 +178.0782 0.749892 +179.0732 19.385703 +191.0724 0.328327 +192.0813 3.498084 +193.0892 37.065584 +194.0969 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +120.0818 0.223779 +130.066 1.152925 +144.0816 2.245483 +146.0974 3.799576 +178.1238 100 +250.1082 6.417949 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0178 0.330186 +67.0542 0.299208 +91.0544 0.208994 +95.0856 0.963499 +109.1011 0.375669 +119.0856 1.116932 +137.0962 3.868137 +154.1228 47.150545 +155.1067 2.305548 +172.1334 100 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +69.0336 0.706701 +98.0601 0.377804 +98.0966 0.386795 +126.0914 100 +154.0863 13.937354 +171.1134 0.946552 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +75.9949 0.161448 +76.9789 2.25388 +79.0542 0.341766 +91.0543 0.219641 +103.0541 0.395693 +105.0699 5.91906 +107.0855 0.267245 +118.065 0.626685 +119.0856 0.724449 +120.0808 0.498869 +121.0649 0.923241 +131.073 1.666573 +131.0855 0.833502 +132.0808 7.946216 +133.0887 1.974964 +134.0965 0.281203 +144.0808 0.529324 +145.0885 0.192877 +146.0965 2.215375 +147.0671 0.127794 +147.1043 1.497743 +148.1122 100 +153.0465 0.257262 +160.1119 0.175981 +174.0913 1.396146 +198.0684 0.647318 +224.0839 69.226552 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +113.0417 0.911044 +114.0917 0.240955 +115.0575 6.411583 +130.0684 3.461158 +142.0863 1.649466 +156.084 5.102705 +159.0471 1.456982 +166.0862 4.351763 +174.0581 2.701066 +182.0637 1.609777 +184.0966 4.406754 +194.1534 0.689436 +200.074 4.365932 +202.0897 100 +217.1001 5.145263 +219.1158 8.382438 +220.1327 0.468236 +226.1261 2.355281 +227.0848 0.78121 +238.1435 6.641601 +245.0948 1.686969 +246.0791 10.307109 +252.106 0.508685 +263.1058 10.048779 +270.1152 2.600489 +272.1305 1.150983 +297.1628 1.865703 +298.1466 1.659479 +313.1576 5.338247 +315.1734 44.808605 +323.1413 1.576624 +324.1256 1.65061 +341.1527 21.777782 +342.1366 58.218935 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0448 34.862528 +105.0697 1.928611 +106.0781 1.070783 +107.0855 7.495856 +119.0729 4.058791 +134.0965 100 +162.092 1.334665 +206.0811 12.971908 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +75.995 0.164387 +76.9789 3.1952 +77.0386 1.132463 +79.0543 3.853677 +91.0543 2.039658 +93.07 0.455935 +103.0542 2.538611 +105.07 23.544764 +106.0652 0.156773 +106.0778 0.886938 +107.0856 1.055904 +116.062 0.350284 +117.0571 0.488979 +117.0698 0.204133 +118.0651 4.764893 +119.0731 0.281842 +119.0856 2.000552 +120.0808 2.201043 +121.0648 2.188798 +121.0884 0.178888 +121.1013 0.596207 +122.0965 0.539396 +123.0804 0.303433 +129.0698 0.402442 +130.0649 0.388163 +131.073 2.996098 +131.0856 2.432964 +132.0808 20.138643 +133.0886 8.460707 +134.0965 0.665777 +144.0808 1.120495 +145.0885 0.403324 +146.0965 3.887899 +147.0677 0.46382 +147.1043 1.458944 +148.1122 100 +158.0968 0.205418 +160.0758 0.315434 +160.1119 0.135767 +174.0914 2.92943 +198.0682 0.597045 +224.0838 14.786633 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +75.9952 0.62197 +76.9789 5.649102 +77.0386 11.153074 +79.0543 27.428606 +91.0543 10.018119 +93.07 1.685818 +95.0494 1.656482 +103.0543 16.186034 +105.0699 77.318362 +106.0776 4.692777 +107.0728 1.596201 +107.0856 2.311315 +115.0547 0.84924 +116.0622 2.045462 +117.0575 6.510029 +117.0698 0.532211 +118.0652 20.006228 +119.0724 1.424703 +119.0856 4.01793 +120.0808 7.56564 +121.0647 2.90448 +121.0887 0.832055 +122.0965 2.17097 +129.0697 0.62631 +130.0651 2.895 +131.073 7.68653 +131.0855 4.861817 +132.0809 55.820748 +133.0887 23.13283 +134.0964 2.262022 +144.0805 2.299962 +145.0883 0.617545 +146.0965 13.206629 +147.1042 1.163723 +148.1122 100 +174.0913 4.21302 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +97.0644 3.750557 +98.0964 0.353186 +113.0416 0.240978 +115.0574 0.68713 +130.0684 1.1538 +156.0837 0.460708 +166.0866 0.271674 +174.058 0.537865 +184.0977 0.251774 +200.0733 0.335636 +202.0894 6.027854 +217.101 0.40602 +219.116 1.451913 +226.1248 0.27073 +238.1442 0.569389 +246.079 0.620397 +263.1059 0.98433 +313.1584 0.706394 +315.1733 6.247244 +341.1528 1.327454 +342.1367 3.057953 +359.1636 100 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0178 24.500388 +65.0386 1.091956 +67.0542 42.851654 +69.0699 1.723873 +71.0491 0.667721 +72.0442 0.542202 +77.0385 1.684535 +79.0543 2.292924 +81.0699 5.83209 +83.0855 1.636866 +91.0542 35.49349 +93.0699 27.73258 +95.0856 100 +107.0858 0.960455 +109.1012 42.724089 +110.0964 8.839928 +112.112 3.60416 +117.0696 0.998113 +119.0855 48.678157 +126.1277 4.681343 +136.1121 11.554518 +137.0961 47.939578 +154.1226 66.333384 +155.1066 1.61521 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +224.0838 100 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +126.0914 41.001695 +154.0863 100 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +58.0651 4.719639 +69.0335 39.509182 +70.065 2.413261 +71.0492 1.034255 +98.06 1.922994 +98.0964 17.105995 +126.0913 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +115.0575 5.036914 +122.0963 0.73865 +130.0684 1.946497 +142.0861 1.663071 +156.0839 3.437356 +159.0473 1.422914 +166.0861 3.532082 +174.058 1.852372 +182.0632 1.388209 +184.0966 4.433779 +194.1536 0.537781 +200.0735 3.133723 +202.0895 100 +217.1001 4.072792 +219.1158 7.407986 +226.126 1.479779 +227.0845 0.832625 +238.1434 4.843894 +245.0954 1.019222 +246.0791 9.21108 +263.1055 8.883822 +270.115 1.592233 +272.1312 0.671268 +297.1628 1.198907 +298.1466 1.570148 +313.1576 4.950376 +315.1732 41.785456 +323.1417 2.132568 +324.126 1.145535 +341.1525 20.887357 +342.1364 54.72175 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0178 11.267514 +67.0543 13.61794 +79.0544 0.684935 +81.0698 0.962 +91.0543 13.235351 +93.0699 10.034773 +95.0855 30.975014 +109.1012 18.029893 +110.0963 2.845331 +112.1123 0.947595 +119.0855 34.455199 +126.1278 3.150839 +136.1121 5.273273 +137.0961 48.497589 +154.1226 100 +155.1065 3.493115 +172.1331 15.410259 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +94.0651 0.740471 +106.0649 0.267836 +152.0262 3.188679 +170.0369 100 +194.0734 0.261162 +212.084 80.69448 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +137.0962 0.425592 +154.1227 8.412986 +155.1067 0.608871 +172.1334 100 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +58.065 1.715392 +69.0335 12.20863 +70.0652 0.648726 +71.0492 0.637208 +98.0599 0.94961 +98.0964 7.79522 +126.0913 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +55.0179 6.184474 +67.0543 9.168008 +69.0699 49.148835 +77.0387 5.550401 +79.0542 34.380517 +81.0701 4.529731 +96.0808 4.540906 +97.0647 100 +98.0964 6.033615 +105.0446 2.060361 +113.0419 12.130574 +130.0686 2.177885 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0178 10.594518 +65.0386 0.385126 +67.0542 13.044339 +77.0385 0.388593 +79.0541 0.632533 +81.0699 1.262871 +91.0542 11.397591 +93.0699 10.612787 +95.0856 30.654117 +109.1012 18.765785 +110.0964 2.709976 +112.1121 1.42297 +117.0697 0.340201 +119.0856 33.544886 +126.1278 2.569242 +136.112 5.409645 +137.0961 46.558223 +154.1227 100 +155.1066 3.013197 +172.1331 13.518467 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0557 100 +68.0243 2.749247 +71.0604 92.024639 +85.0509 44.05311 +88.087 49.474773 +113.0822 28.003444 +130.1088 88.07988 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +148.1121 0.933128 +224.0838 100 +256.1103 4.330702 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +69.0334 0.557637 +98.0964 0.800201 +126.0913 100 +154.0856 2.110695 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +69.0697 0.332671 +97.0645 3.274602 +98.0966 0.521867 +115.0573 0.670644 +130.0684 0.963905 +142.0863 0.214561 +156.0841 0.554626 +174.058 0.488025 +184.0968 0.249375 +200.074 0.444167 +202.0893 6.32947 +217.1008 0.49042 +219.116 1.725588 +238.1438 0.526527 +245.0958 0.341523 +246.0787 0.419636 +263.1058 0.982335 +313.1576 0.444396 +315.1733 7.434134 +341.153 1.578434 +342.1365 2.910209 +359.1635 100 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +58.0651 4.212184 +69.0335 29.409426 +98.0601 1.555643 +98.0964 13.015436 +126.0913 100 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +75.995 0.435003 +76.9789 3.637383 +77.0386 7.692246 +79.0543 3.626698 +91.0543 4.09577 +93.0574 0.986319 +94.0652 100 +95.0492 10.922704 +105.0447 2.140048 +106.0652 55.622929 +112.0073 0.361175 +117.0573 0.465486 +125.0156 0.814594 +134.06 3.970882 +152.0263 20.86423 +170.0368 53.225356 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +146.0976 0.146839 +178.1239 100 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +69.0335 2.118498 +98.06 0.486829 +98.0964 2.335435 +126.0914 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0557 53.815615 +68.0243 4.318925 +71.0604 100 +85.0509 31.018518 +88.087 30.7232 +96.0557 0.634678 +113.0822 17.198364 +130.1087 14.934702 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +137.0967 0.196668 +154.1226 8.071065 +155.1066 0.570412 +172.1334 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +120.0818 0.396866 +130.066 3.528075 +142.0658 0.241482 +144.0816 4.94003 +146.0974 8.470893 +161.0848 0.352954 +178.1238 100 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0178 3.157606 +67.0542 2.882687 +91.0542 3.380009 +93.0698 2.629712 +95.0855 8.084248 +109.1012 4.707451 +112.1124 0.245914 +119.0856 11.708179 +126.1276 0.552104 +136.1121 1.092323 +137.0961 23.778646 +154.1228 100 +155.1067 4.229964 +172.1333 52.623522 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +84.9597 13.723976 +88.0189 0.230962 +113.9985 4.029461 +131.025 100 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +94.0652 0.117373 +152.0261 0.270499 +170.0367 10.165552 +212.0837 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0557 6.344208 +71.0603 0.414853 +85.0511 1.15359 +88.087 0.471483 +113.0822 0.708284 +130.1089 100 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.0087 0.71334 +84.9596 38.291495 +88.0193 1.292231 +113.0144 0.237763 +113.0234 0.227286 +113.9985 34.427012 +131.025 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0557 40.459163 +68.0244 0.514907 +71.0604 15.418961 +85.0509 12.372816 +88.087 13.122613 +113.0822 8.313006 +130.1088 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +55.0177 0.812561 +67.0542 1.718077 +69.0698 11.940169 +79.0542 10.61208 +81.07 0.722909 +96.0806 1.723477 +97.0648 100 +98.0964 7.572187 +113.0418 8.055441 +130.0684 12.466993 +142.086 0.900137 +156.084 2.212068 +171.0957 0.355287 +184.0963 1.158856 +200.0739 2.043106 +202.0894 4.45861 +219.1158 1.826835 +220.1326 0.629207 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.0087 4.691293 +60.0243 0.474538 +84.9596 27.957173 +88.0192 4.905338 +113.0145 1.463417 +113.9985 100 +131.025 17.790303 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +84.9596 24.00136 +113.9984 4.153419 +131.025 100 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.0087 2.541176 +60.0244 0.426337 +84.9596 52.289461 +88.0192 5.337654 +113.0144 0.97145 +113.9985 100 +131.025 65.680494 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +93.0698 0.122636 +95.0855 0.80052 +119.0853 0.623451 +137.0961 3.143968 +154.1227 100 +155.1066 6.730129 +172.1335 5.489823 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0179 16.998506 +55.0543 0.986966 +65.0386 1.64714 +67.0543 49.858141 +69.0699 2.024206 +71.0492 0.806544 +77.0386 2.186197 +79.0543 1.963823 +80.0496 1.046227 +81.0699 6.960418 +83.0492 0.917821 +83.0856 0.706606 +91.0543 36.399936 +93.0699 25.635304 +95.0856 100 +107.0855 1.138408 +109.1012 22.45582 +110.0965 5.511171 +112.1122 1.103692 +117.0699 1.438196 +119.0856 20.504296 +126.1279 1.479798 +136.1121 5.929507 +137.0962 11.723085 +154.1227 10.429383 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +69.0335 0.70918 +98.0962 0.770443 +126.0914 100 +154.0858 1.737112 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +126.0913 41.362638 +154.0862 100 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0178 25.399451 +65.0386 1.375018 +67.0542 45.880047 +69.0698 1.48015 +77.0384 1.538402 +79.0542 1.403129 +81.0698 7.089166 +83.0495 1.270518 +91.0542 38.089413 +93.0699 29.346782 +95.0855 100 +109.1012 40.991938 +110.0964 8.420107 +112.1122 4.250974 +117.0697 1.290256 +119.0855 51.782727 +126.1277 5.056086 +136.1121 11.720418 +137.096 48.012867 +154.1228 64.970182 +172.1327 1.474759 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +76.9787 1.003681 +77.0384 1.288588 +79.0541 0.815484 +91.0542 1.780669 +93.0569 0.278976 +94.0651 35.171038 +95.0491 6.2987 +106.0651 26.056462 +125.0156 0.207716 +134.06 4.424451 +152.0261 15.35448 +170.0367 100 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +58.065 2.083649 +69.0335 10.394963 +98.0601 0.846344 +98.0964 6.829541 +126.0913 100 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +53.0386 0.824879 +75.9948 0.422245 +76.9788 3.475516 +77.0385 19.080177 +79.0542 6.764983 +91.0542 3.490429 +92.0618 0.391649 +93.0573 1.870188 +94.0651 100 +95.0491 10.056957 +105.0447 5.523567 +106.0651 46.01153 +112.0072 0.571978 +117.0575 1.016389 +125.0151 1.546475 +134.0601 1.309049 +152.026 8.862859 +170.037 11.649964 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +120.0817 4.789765 +130.0661 41.423729 +132.0819 1.33783 +142.0662 3.891891 +144.0817 36.511465 +146.0974 30.599194 +161.0843 1.836132 +178.1236 100 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0178 20.13381 +55.0541 1.908815 +65.0387 2.028957 +67.0543 52.272167 +69.0701 2.547086 +72.0445 0.742534 +77.0387 2.32447 +79.0542 2.510455 +80.0498 1.494306 +81.0699 9.192608 +83.0491 0.86703 +83.0854 1.258228 +91.0542 36.566599 +93.0699 28.190139 +95.0856 100 +107.0851 1.473333 +109.1012 24.894481 +110.0965 6.63658 +112.112 2.020508 +117.0702 1.479561 +119.0856 20.292828 +126.128 2.067363 +136.1121 6.300433 +137.0961 11.69977 +154.1223 12.209871 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +58.065 0.57222 +69.0336 2.523118 +98.0601 0.58884 +98.0965 2.477011 +126.0914 100 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.0087 2.741807 +84.9597 25.421071 +88.0192 6.157873 +113.0143 0.896135 +113.9984 100 +131.025 66.699781 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +76.9785 0.182617 +77.0383 0.238077 +91.0542 0.283635 +94.0651 4.794021 +95.0491 1.203858 +106.0651 4.060581 +134.06 1.283873 +152.0261 5.98932 +170.0367 100 +194.0728 0.3719 +212.0837 6.192113 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +76.9788 0.929588 +77.0385 1.440898 +79.0542 0.831444 +91.0542 1.605861 +93.0572 0.37034 +94.0651 34.323005 +95.0491 6.126299 +105.0446 0.241197 +106.0651 26.468405 +117.0573 0.152241 +125.0155 0.33122 +134.06 3.938107 +152.0261 14.533955 +170.0367 100 +194.0732 0.161459 +212.0843 0.817948 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +69.0335 0.481865 +126.0914 100 +154.0863 52.767865 +171.1128 13.207009 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +173.0152 0.127585 +224.0838 100 +256.11 88.345242 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0447 44.361415 +107.0854 2.726871 +119.0728 1.74915 +134.0965 100 +162.0914 6.455831 +206.0812 80.311659 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0557 13.807108 +68.0243 0.115968 +71.0604 1.833431 +85.0509 2.667016 +88.0869 2.269762 +113.0822 1.932062 +130.1088 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +120.0817 13.583804 +130.0661 100 +142.0665 7.047585 +144.0817 32.884138 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +120.0818 18.874937 +130.0659 100 +144.0815 36.880498 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +120.0817 17.384086 +130.066 100 +142.0662 10.509961 +144.0817 61.088511 +146.097 18.797704 +178.124 16.614352 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +130.0661 100 +144.0815 25.881818 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0557 40.843955 +68.0244 0.521634 +71.0604 17.226314 +85.0509 12.77461 +88.0869 14.646449 +113.0821 8.278273 +130.1088 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0557 13.346505 +71.0604 1.944776 +85.0509 2.912421 +88.087 2.491774 +113.0821 2.039449 +130.1088 100 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +224.084 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0556 5.01973 +71.0602 0.453559 +85.0508 0.815437 +88.0869 0.489961 +113.0823 0.65591 +130.1088 100 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +148.1121 0.844964 +224.0839 100 +256.1098 4.006753 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0556 28.27737 +68.0243 6.558041 +71.0604 100 +85.0509 21.976554 +88.0869 15.585002 +96.0554 0.800652 +113.0821 9.608357 +130.1082 2.085608 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +76.9789 2.937625 +77.0386 1.209435 +79.0543 4.062134 +91.0542 2.300509 +93.07 0.49873 +103.0543 2.178514 +105.0699 22.094931 +106.0778 0.811687 +107.0857 1.231703 +116.0618 0.464255 +117.0573 0.391923 +118.0652 4.366849 +119.0855 2.059862 +120.0807 2.115702 +121.0646 2.085339 +121.1012 0.39437 +122.0968 0.599074 +123.0807 0.397046 +131.0731 3.10095 +131.0856 2.103425 +132.0809 19.941152 +133.0887 8.432814 +134.0965 0.873459 +144.0806 0.845777 +146.0964 3.838108 +147.0672 0.550152 +147.1039 1.27264 +148.1122 100 +153.0465 0.42826 +174.0914 2.831396 +224.0832 13.033612 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +55.0178 1.386366 +67.0542 1.764113 +69.0698 11.764855 +79.0542 10.771715 +96.0807 0.777055 +97.0648 100 +98.0963 7.259943 +113.0418 5.742985 +114.0912 0.786655 +115.0576 1.998582 +122.0961 0.47872 +130.0684 20.268476 +142.0862 2.075839 +156.084 7.455171 +166.0859 1.163245 +171.0943 0.432171 +174.0581 3.292623 +182.0631 1.139823 +184.0967 2.691777 +194.1539 0.697824 +200.0738 4.956693 +202.0894 27.696367 +217.1003 1.113382 +219.116 26.822356 +220.1331 1.260904 +238.1433 3.749578 +245.095 2.39258 +252.1051 0.788607 +263.106 4.590476 +313.1572 1.026662 +315.1735 2.994605 +342.1361 1.122983 +359.1627 4.006447 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0557 29.447051 +68.0243 7.124205 +71.0604 100 +85.0509 19.903114 +88.087 16.277155 +96.0556 0.772509 +113.0822 7.960852 +130.1087 1.926539 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +67.0542 5.823833 +69.0698 25.012421 +77.0384 1.761836 +79.0542 19.029915 +81.0698 1.890136 +96.0807 4.425463 +97.0647 100 +98.0964 5.074215 +113.0419 8.907545 +130.0686 3.420869 +202.0905 1.934695 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +226.128 0.622749 +313.1605 1.558936 +357.1493 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +67.0542 11.466844 +69.0698 52.835195 +77.0386 5.999981 +79.0541 34.89251 +97.0647 100 +113.0418 9.67527 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0556 26.32422 +71.0604 0.733092 +85.0509 7.352435 +88.0869 2.980149 +113.0822 5.65284 +130.1088 100 + +# SampleName = Dimethachlor +# InChI = InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +# InChIKey = SCCDDNKJYDZXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017503999970358564 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1099 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000100100011111100111100010001011001111001001001001111001111111111111000000000000000000000000000 +76.9787 0.289763 +105.0697 0.262508 +132.0808 0.638217 +146.0962 0.355316 +147.1038 0.278328 +148.1122 22.886862 +224.0839 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +55.0178 0.884066 +67.0542 1.84011 +69.0698 15.420053 +79.0542 11.682174 +81.0699 0.668044 +96.0806 2.815528 +97.0648 100 +98.0963 6.082242 +113.0418 8.198197 +130.0683 5.735862 +156.0835 0.763294 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +112.0767 9.785222 +113.0426 1.519775 +192.1392 4.761396 +226.1272 100 +270.1165 6.523107 +295.148 1.304219 +313.1589 18.137464 +357.1492 23.700165 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +112.0767 1.301089 +113.0432 0.445987 +156.0855 1.313966 +192.1394 1.337389 +200.0749 0.345992 +226.1273 87.822108 +270.1171 5.600921 +295.1488 1.624424 +313.1593 100 +339.1387 3.046007 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017339999942578288 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1186 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +69.0448 34.149102 +91.0542 2.1795 +105.0699 14.987203 +106.0777 7.534528 +107.0855 12.627338 +119.073 7.923307 +132.081 1.516581 +134.0965 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0557 30.895149 +71.0604 0.955159 +85.051 7.788825 +88.087 2.879447 +113.0822 5.608569 +130.1088 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +156.085 0.817068 +192.1392 0.628026 +200.0749 0.348006 +226.1269 81.471231 +270.1167 4.324628 +295.1485 1.06038 +313.1589 100 +339.1381 1.953646 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +112.0768 45.795114 +130.0698 21.134503 +192.1393 30.708891 +226.1272 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0556 100 +68.0244 3.057273 +71.0604 86.915289 +85.0509 41.371625 +88.087 47.246124 +113.0822 25.946497 +130.1088 89.888395 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +130.0699 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +112.0768 50.976179 +130.0702 11.554777 +192.1393 27.989077 +226.1273 100 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +93.0697 0.106547 +95.0855 0.525819 +119.0855 0.445612 +137.0961 3.152709 +154.1228 100 +155.1066 6.426781 +172.1334 0.395745 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +126.0913 100 +154.0862 50.761104 +171.1126 13.973218 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +77.0383 0.148904 +94.065 0.199638 +152.0261 1.660223 +170.037 100 +194.0733 0.245295 +212.0847 1.29891 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +76.9785 0.193492 +77.0384 0.288145 +91.0544 0.26194 +94.0651 4.288325 +95.0491 1.023287 +106.0651 3.990519 +134.0599 1.299424 +152.0261 6.034116 +170.0368 100 +194.0733 0.251273 +212.0831 5.465024 + +# SampleName = Metazachlor OXA +# InChI = InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) +# InChIKey = PHMHHVKFXZNTKU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000001001010110010100000110111100100000001011100001001111111000000101111100101010111001111111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0556 54.679913 +68.0244 4.936851 +71.0604 100 +85.0509 35.689727 +88.087 32.604529 +96.0554 0.739912 +113.0822 18.648745 +130.1088 17.18718 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +152.025 0.143727 +170.0372 10.421396 +212.0838 100 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +76.9788 0.127578 +77.0382 0.12687 +94.0648 0.418115 +106.0651 0.241073 +152.0262 3.194001 +170.0368 100 +194.0729 0.116574 +212.0837 76.627451 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0178 3.255232 +67.0542 2.72233 +81.0699 0.255356 +91.0542 2.964663 +93.0699 2.314874 +95.0856 7.021205 +109.1012 4.314617 +110.0965 0.526218 +112.112 0.216967 +119.0856 11.487216 +126.1278 0.474131 +136.112 0.785043 +137.0962 23.991294 +154.1228 100 +155.1067 3.52343 +172.1333 50.863147 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +55.0178 0.386798 +67.0542 0.264827 +93.0699 0.29189 +95.0856 1.042306 +109.1011 0.319615 +119.0854 1.09887 +137.0961 3.710989 +154.1227 44.104636 +155.1066 2.308095 +172.1333 100 + +# SampleName = Levetiracetam +# InChI = InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 +# InChIKey = HPHUVLMMVZITSG-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1128 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010100001110011000100000001011101001110110001111011000011100110001101101111111110011000000000000000000000000000 +126.0913 100 +154.0862 13.194438 +171.1126 1.202163 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 100 +58.0651 4.921852 +68.0495 2.593652 +77.0385 1.427869 +83.0604 16.702759 +85.076 7.035569 +94.0651 37.762396 +104.0495 10.298096 +111.0553 2.165009 +115.0542 0.557608 +118.0651 3.083059 +122.0602 0.559218 +128.0494 2.713662 +130.0652 2.396514 +131.0598 0.517855 +132.0448 1.037156 +132.0809 1.72437 +145.0761 3.681377 +146.06 10.794488 +158.0601 2.201596 +159.0917 14.477416 +160.0868 0.491061 +173.0708 1.482512 +185.0707 0.80632 +187.0864 2.122667 +189.0898 3.911158 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +129.0107 100 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +84.9596 100 +88.0195 0.357457 +113.0231 0.679008 +113.9985 7.837892 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +129.0106 100 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +109.0447 4.425042 +110.0395 0.199012 +124.0556 9.141852 +152.0506 100 +152.087 12.368101 +166.1026 2.958138 +194.0975 36.185518 + +# SampleName = Propachlor +# InChI = InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 +# InChIKey = MFOUDYKPLGXPGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032252000011112614 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0837 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000100011011100001000010000000001111001000001000111001111010111111000000000000000000000000000 +94.0648 0.137307 +152.0262 1.626324 +170.0369 100 +194.0732 0.190724 +212.0836 0.398111 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +131.025 100 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0651 100 +121.0646 0.915702 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +109.0446 0.88997 +124.0556 1.597685 +152.0506 24.255321 +152.087 4.723003 +166.1027 0.664969 +194.0975 100 +364.0733 9.22557 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.0087 12.880999 +60.0244 1.382782 +84.9597 15.615992 +88.0193 5.310314 +113.0146 1.655101 +113.9985 100 +131.025 6.382907 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.0087 0.852749 +60.0246 0.196463 +84.9597 21.439907 +88.0193 2.284666 +113.0149 0.264489 +113.9985 33.810793 +131.025 100 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0651 100 +246.186 0.364 +264.1956 0.998452 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +56.0494 0.285785 +58.0651 100 +121.0647 0.789206 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +246.1851 100 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9189 7.923875 +248.8555 61.603462 +292.8452 100 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +246.185 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0651 1.959265 +86.0965 100 +235.1814 6.583393 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0651 5.874713 +86.0964 100 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9188 100 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0494 0.111367 +58.0652 0.151943 +106.0419 6.159758 +110.0002 0.227058 +120.021 0.787943 +138.0315 0.774922 +140.003 9.132566 +142.0186 4.022259 +185.0241 0.199355 +233.001 8.775193 +261.0321 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0651 5.133545 +86.0964 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.065 1.712408 +86.0964 92.810403 +235.1805 100 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 5.60361 +58.0651 4.05794 +62.9996 4.802403 +70.0651 1.721995 +78.0105 2.235716 +91.9897 0.824788 +94.0052 1.196325 +102.0102 1.369332 +104.0262 1.106493 +106.0418 21.978802 +110.0002 4.25142 +111.9719 0.371874 +112.0157 1.36647 +113.9869 0.133989 +114.0104 0.168261 +120.0209 19.41104 +124.0158 0.1906 +127.9662 0.128547 +132.0206 0.194943 +138.0315 13.061253 +140.0029 100 +141.9823 3.539088 +142.0185 27.169339 +154.0183 0.593421 +155.998 0.43105 +167.9976 0.536918 +171.0086 0.722679 +174.0079 0.151994 +185.0239 0.520509 +197.0237 0.296786 +199.0396 0.365294 +203.9742 0.408733 +233.0007 3.603159 +261.0328 3.269227 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0651 2.500136 +86.0964 100 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +152.0621 2.299539 +153.0702 0.648227 +165.0701 2.094934 +167.0732 14.043157 +179.0729 3.540589 +180.081 100 +181.0889 0.723133 +182.0966 7.270046 +193.0892 1.73319 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +58.0651 0.285165 +62.9995 0.111821 +106.0418 6.565846 +110.0001 0.209058 +120.0208 0.943496 +138.0315 1.015326 +140.0029 9.50421 +142.0185 4.36947 +185.0241 0.274454 +199.0394 0.209282 +233.0008 9.622091 +261.0319 100 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +70.995 69.500125 +91.0541 6.636937 +98.0058 35.394681 +117.0696 6.325749 +140.0527 100 +530.2074 3.765502 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 2.677196 +58.0651 2.926636 +62.9996 1.015331 +70.0651 0.968535 +78.0105 0.965428 +91.9896 0.17824 +94.0051 0.435271 +102.0103 0.40683 +104.026 0.240221 +106.0419 34.705014 +110.0002 4.39222 +112.0158 0.374948 +120.0209 16.340623 +122.0363 0.254216 +132.0208 0.1612 +138.0315 15.126784 +140.0028 100 +142.0185 32.832466 +154.0182 0.29267 +155.9976 0.586463 +163.0632 0.123339 +167.9974 0.439008 +171.0085 0.672651 +174.0083 0.190468 +185.0241 1.681174 +197.024 0.486064 +199.0398 1.279401 +203.9739 0.360634 +220.9998 0.103204 +225.0553 0.189651 +233.0009 26.974628 +261.0322 58.067963 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +106.0418 0.119892 +233.0017 0.173802 +261.0322 100 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +54.0339 0.957691 +56.0494 28.750307 +58.0651 13.647405 +62.9996 75.804333 +68.0494 1.165239 +70.065 4.801529 +78.0105 13.830573 +79.9895 1.867227 +80.0262 1.190387 +91.9896 11.590431 +94.0052 6.955126 +98.0004 1.59628 +102.0102 7.530734 +104.0261 11.706813 +106.0052 6.410854 +106.0418 18.906128 +110.0002 3.977368 +111.9715 2.775305 +112.0158 7.542451 +113.9873 1.534167 +114.0104 1.295287 +120.0208 23.418622 +123.9713 2.626719 +124.0157 2.205373 +127.9666 0.787546 +138.0314 5.693871 +140.0027 100 +141.9818 9.0784 +142.0183 20.981175 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +84.081 0.562742 +98.0597 0.337771 +153.0702 0.360899 +178.0773 1.561515 +179.0851 0.861971 +180.0808 6.983987 +190.065 6.125073 +191.0725 0.364875 +194.0963 3.121201 +205.0758 0.245082 +206.0839 2.477243 +207.0917 100 +209.1068 1.065574 +210.0913 1.608946 +235.0977 96.226293 +263.1547 0.321068 +278.1641 0.370334 +291.1492 90.137194 +306.1712 27.243786 +352.1766 4.350562 +362.2223 3.825713 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +180.0807 9.316249 +182.0972 0.377831 +208.0759 1.732772 +210.0915 19.912465 +236.0707 31.322566 +253.0975 100 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +140.0524 5.04425 +171.0948 26.610584 +197.0745 3.365885 +268.1473 43.400156 +296.1423 100 +426.1842 20.775443 +530.2033 1.572491 +721.3193 9.871771 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 6.088062 +83.0604 4.608084 +85.076 5.024828 +94.0651 6.126916 +111.0553 7.990308 +118.0652 0.598637 +121.0762 0.134053 +130.0654 0.139366 +131.0605 0.63149 +132.0444 0.255105 +145.0761 4.642483 +146.0601 5.230063 +158.0601 2.520454 +159.0918 76.50166 +169.0759 0.324004 +173.0711 33.371682 +176.1182 3.176598 +185.0709 0.141569 +186.1026 0.495027 +187.0867 100 +189.0897 10.349492 +204.1129 0.414953 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +152.0622 1.469477 +153.0703 0.618324 +165.0699 2.267684 +167.073 12.788716 +179.0729 2.371184 +180.0809 100 +181.0886 0.653454 +182.0964 6.35686 +192.0805 0.350581 +193.0887 1.791505 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +179.0727 0.260566 +193.0893 3.044231 +194.0968 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +79.0545 0.590112 +80.0494 0.956935 +84.0811 0.359891 +105.0447 0.704897 +115.0539 1.303212 +129.0445 1.152851 +129.0697 0.376023 +140.0494 4.857002 +141.0701 0.683309 +151.0545 0.904068 +152.0621 2.459612 +153.0698 24.783815 +155.0602 0.364539 +163.0542 3.846092 +165.0699 6.830748 +166.065 2.504114 +166.0785 0.991381 +167.0733 3.454562 +177.0566 0.826929 +178.0777 28.559117 +179.0731 5.682039 +180.0808 91.276349 +190.0651 54.106507 +191.0729 10.295875 +192.0688 23.111914 +193.0887 4.038171 +194.0607 0.60217 +194.0965 4.177353 +195.0802 1.449909 +196.0755 2.633719 +205.0761 15.691803 +206.0839 45.624683 +207.0917 100 +208.0756 19.226476 +209.1071 3.842266 +210.0915 5.222929 +221.1075 0.437134 +235.0865 3.209274 +290.1403 0.730903 +291.1494 2.200911 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +79.0544 0.187045 +80.0495 0.232018 +84.081 0.43914 +98.06 0.296105 +115.0538 0.492624 +129.0451 0.233544 +140.0495 1.026146 +153.0699 3.316894 +163.0545 0.361064 +165.0699 0.48585 +166.0648 0.211251 +167.0728 0.841925 +178.0777 6.054418 +179.0855 1.772592 +180.0808 23.724087 +190.0651 17.004247 +191.0729 1.865256 +193.0894 0.811474 +194.0964 4.719508 +196.0759 0.407153 +205.0763 1.737994 +206.0839 11.153993 +207.0917 100 +208.0755 8.060596 +209.1071 3.368225 +210.0913 4.298356 +235.0977 16.367933 +273.139 0.197795 +290.14 0.176743 +291.1493 16.247247 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +91.0542 0.438123 +116.0497 0.75366 +117.0572 0.409176 +152.0623 1.108847 +165.0702 1.578995 +167.0734 2.060183 +167.0857 2.519061 +176.0624 0.502259 +177.0703 1.587773 +178.0777 0.693095 +179.0732 18.547304 +191.0721 0.303052 +192.0815 3.57617 +193.0892 36.365544 +194.0969 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +178.0774 0.496966 +180.0808 2.47939 +190.0652 3.176882 +191.0733 0.393142 +206.0831 1.01787 +207.0918 25.029963 +235.0978 100 +278.1638 0.312265 +291.1492 97.698236 +293.1648 0.460847 +306.1714 69.570054 +324.1699 0.441047 +352.177 38.601518 +362.2228 52.385369 +390.2301 0.431653 +408.2282 54.610755 +418.2236 65.958032 +436.2342 30.167912 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.0695 0.120675 +179.0729 0.170898 +193.089 4.00653 +194.0967 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +193.0891 3.621638 +194.0967 100 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +70.9948 2.751184 +98.0059 11.615295 +140.0528 100 +171.0949 30.323457 +197.0742 79.867606 +250.1594 4.963334 +268.1472 4.719712 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +77.0386 1.633057 +79.0544 0.388146 +80.0494 1.295684 +84.081 0.356491 +95.0491 0.341158 +105.0448 1.198467 +115.0542 1.772316 +116.0496 0.580614 +117.0574 0.514081 +129.0448 1.601236 +129.0702 0.635932 +139.0542 0.583064 +140.0495 6.647218 +141.0698 1.066979 +151.0542 4.180064 +152.062 19.052851 +153.0698 43.383195 +154.065 2.281756 +155.0602 1.483469 +163.0542 7.859383 +164.0495 0.556128 +164.0622 1.366432 +165.0581 1.071889 +165.0698 14.170829 +166.0651 4.092269 +166.0776 1.695193 +167.0728 5.216703 +167.0852 0.688504 +168.0679 2.111324 +169.0647 0.96825 +176.0616 0.408935 +177.0572 2.526718 +177.0699 1.496444 +178.0652 8.790689 +178.0777 44.948421 +179.0606 3.040167 +179.0729 14.904007 +179.0851 1.212723 +180.0807 100 +181.0646 1.711729 +181.0756 2.140821 +183.068 0.506155 +189.0575 0.758551 +190.0651 63.996047 +191.0729 13.671479 +192.0681 35.606289 +192.0803 5.340827 +193.0885 3.588647 +194.0595 0.6993 +194.0964 1.494462 +195.0805 0.533728 +196.0757 1.977878 +205.076 42.104307 +206.0838 41.597689 +207.0917 29.087256 +208.0756 8.168173 +209.1074 0.948593 +210.0912 1.927451 +235.0863 0.373037 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +193.0892 3.041712 +194.0967 100 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +53.0384 0.760379 +56.0495 100 +58.0652 4.090751 +68.0495 1.471344 +77.0386 9.047845 +83.0604 12.861847 +91.054 1.282464 +92.0493 0.826393 +93.0571 0.855583 +94.0652 30.004039 +95.0496 1.197863 +103.0543 1.264067 +104.0495 6.227031 +105.0449 2.739156 +117.0576 0.85077 +118.0654 2.371372 +128.0496 4.173655 +130.0652 2.431184 +132.0446 1.255724 +132.0812 3.465829 +145.0762 1.491135 +146.06 1.914953 +160.0865 0.93169 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +56.0495 0.443224 +58.0651 100 +121.0648 0.487263 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +86.0962 6.690636 +235.1805 100 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +248.8565 1.624437 +292.845 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +153.07 0.179835 +178.0776 0.110543 +180.0808 0.521599 +190.0652 0.945738 +206.084 0.370315 +207.0916 2.478741 +235.0977 14.465729 +291.1492 5.778766 +306.1714 23.572101 +352.1769 5.160146 +362.2227 24.510786 +390.228 0.166153 +408.2283 40.133515 +418.2234 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0651 11.086405 +86.0964 100 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +129.0108 100 + +# SampleName = Carbamazepine-10,11-epoxide +# InChI = InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) +# InChIKey = ZRWWEEVEIOGMMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000100100100000000000000100000100000000000001000000000000000001011000000100000000000100010001100010100001011110011000010001010100101100101110001111011111000000000000000000000000000 +165.0699 1.46643 +167.073 7.996585 +179.0731 1.117529 +180.0809 100 +181.0884 1.80344 +182.0964 17.848099 +192.081 0.591406 +193.0883 0.913066 +210.0917 3.300105 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0649 0.477216 +86.0964 100 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9188 43.022332 +189.8264 2.022553 +248.8554 100 +292.8449 20.541634 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +62.9993 0.285673 +78.0105 0.44282 +94.0048 0.145901 +106.0419 31.431195 +110.0002 0.273205 +120.021 1.847655 +138.0314 0.156825 +140.003 61.043472 +142.0186 24.82739 +155.9975 0.367547 +171.0079 0.248898 +185.0242 2.005094 +197.0243 0.197373 +199.0397 1.364928 +225.0557 0.498413 +233.001 100 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +129.0105 100 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +109.0447 1.60989 +124.0555 7.750611 +152.0506 44.333799 +194.0975 100 +210.9783 0.273846 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9188 100 +189.8272 4.63506 +248.8552 8.200559 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9187 62.715275 +248.8552 100 +292.845 23.107322 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.0087 12.432363 +60.0243 1.350091 +84.9596 31.050772 +88.0192 5.454733 +113.0144 1.634048 +113.9984 100 +131.025 6.501381 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 100 +58.0651 2.437842 +68.0495 1.786334 +77.0385 1.088564 +83.0604 27.727802 +85.076 17.28715 +94.0651 35.748152 +104.0495 6.607126 +106.0652 0.609951 +111.0553 4.602452 +118.0652 2.49494 +122.0601 0.497513 +128.0494 0.573379 +130.065 1.375206 +132.0444 0.793503 +132.081 0.66363 +145.0761 5.215373 +146.06 14.997743 +158.06 4.173282 +159.0917 28.377712 +173.071 5.576478 +185.0709 0.872913 +187.0865 20.367391 +189.0897 8.552556 +204.113 32.568492 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +129.0109 100 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +129.0106 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +84.0807 0.293682 +98.0599 0.194155 +153.0701 0.434823 +178.065 0.144657 +178.0778 1.164329 +179.0854 0.620863 +180.0809 6.021908 +190.0652 5.594074 +191.0727 0.672755 +192.0687 0.385269 +192.0808 1.194679 +194.0965 2.875064 +206.0839 2.337081 +207.0917 100 +208.0757 0.207796 +209.1071 1.13565 +210.0912 1.648266 +235.0977 98.689508 +263.1544 0.207119 +273.1389 0.210986 +278.1643 0.28495 +291.1493 88.689621 +293.166 0.256813 +306.1714 27.850055 +352.1771 3.730466 +362.2224 4.055708 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.9941 6.948432 +129.0103 100 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 7.062269 +83.0605 4.478527 +85.0762 4.188799 +94.0653 6.852469 +111.0554 7.988838 +118.0653 0.837985 +121.0766 0.376533 +131.0598 0.533244 +145.0762 4.350478 +146.0602 4.52668 +158.0604 2.401043 +159.0919 72.546527 +169.0757 0.499463 +173.0712 32.126326 +176.1183 3.208815 +186.1032 0.441219 +187.087 100 +189.0898 9.584651 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 24.68176 +58.0651 0.527785 +68.0496 0.320665 +83.0604 11.859784 +85.0761 5.666353 +94.0652 8.583268 +104.0494 0.559215 +111.0554 2.15088 +118.0652 0.8686 +145.0761 1.787419 +146.0601 3.366916 +158.0601 1.10137 +159.0918 17.957998 +173.071 5.113549 +176.1183 0.574241 +187.0867 18.592808 +189.0898 3.701502 +204.1134 100 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0651 16.647847 +246.1851 0.967414 +264.1959 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +153.0704 0.107926 +178.0777 0.170599 +180.0811 0.562883 +190.0652 1.042685 +206.084 0.444717 +207.0918 2.854816 +235.0978 14.287933 +291.1493 5.725568 +306.1715 24.250838 +352.177 4.975287 +362.2229 23.47365 +408.2286 39.65593 +418.2236 100 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +70.995 13.689137 +91.054 2.390106 +98.0059 17.600143 +117.0695 3.193864 +120.0808 1.6547 +140.0528 100 +172.0786 1.310708 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +79.0542 0.219442 +80.0494 0.206504 +84.0809 0.315378 +98.06 0.318742 +115.0541 0.30699 +129.045 0.263951 +140.0495 0.979794 +153.0699 3.001196 +163.054 0.487079 +165.0701 0.560004 +166.0652 0.358367 +167.073 0.786547 +167.0854 0.161149 +178.065 0.740885 +178.0778 6.061304 +179.0727 0.30457 +179.0855 1.575145 +180.0808 23.575138 +181.065 0.197961 +181.0761 0.176166 +190.0652 17.031782 +191.0731 1.973233 +192.0682 3.680906 +192.0807 4.074009 +193.0884 0.688057 +194.0964 4.545308 +195.0805 0.561453 +196.076 0.366259 +205.0762 1.374809 +206.0839 11.225663 +207.0917 100 +208.0756 7.030608 +209.1072 3.341606 +210.0912 4.677282 +221.1074 0.131005 +235.0977 16.382804 +263.1543 0.208471 +273.1382 0.162733 +290.1406 0.356963 +291.1492 16.182572 +306.1712 0.613482 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +84.9597 100 +88.0192 1.455066 +113.023 0.852564 +113.9985 29.116765 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +84.9596 16.194156 +131.025 100 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +70.995 12.892121 +91.0539 1.883123 +98.0058 19.266739 +120.0808 1.641042 +140.0528 100 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +140.0029 0.121482 +261.0319 100 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031555999981947025 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0251 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.0087 4.66878 +60.0244 0.675517 +84.9597 16.242579 +88.0193 5.254567 +113.0145 1.340394 +113.9985 100 +131.025 19.66893 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +56.0492 0.226321 +58.0651 100 +246.185 2.507485 +264.1962 40.411298 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0651 10.570346 +86.0964 100 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.9939 100 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0651 100 +121.0646 0.732545 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9188 100 +248.8562 5.205751 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9189 100 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0651 100 +121.0648 1.076888 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0651 2.42503 +86.0965 100 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +57.0699 0.320175 +97.0447 0.948812 +104.0496 0.150638 +109.0448 13.788305 +110.0395 0.211965 +124.0557 41.797125 +125.0393 0.179864 +132.0438 0.286316 +152.0507 100 +152.087 14.501282 +166.1026 2.002556 +194.0976 2.46328 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9189 100 +248.8557 32.805285 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +246.1851 2.717379 +264.196 38.399123 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 16.706595 +246.185 0.909498 +264.1961 100 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +121.0651 0.671444 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +77.0386 0.465835 +79.0541 0.763652 +80.0494 1.195272 +84.0808 0.327288 +105.0449 0.683591 +115.0542 1.329968 +117.057 0.382591 +129.0446 1.149294 +129.0696 0.652622 +140.0495 4.711568 +141.07 0.841739 +151.0541 0.655648 +152.0621 2.074696 +153.0699 23.34013 +154.0648 0.238431 +163.0542 4.279102 +165.0581 0.305565 +165.0699 5.439416 +166.065 2.39263 +166.0774 0.776925 +167.0729 3.135847 +167.0854 0.569084 +168.0682 0.529704 +177.0575 0.441265 +178.0655 4.176093 +178.0778 28.718692 +179.0607 1.169152 +179.0728 5.259082 +179.0855 2.400092 +180.0808 90.832392 +181.0648 2.342302 +181.0762 1.120042 +190.0652 57.194151 +191.073 10.518752 +192.0682 22.584748 +192.0807 6.63024 +193.0887 3.482571 +194.0595 0.558968 +194.0964 4.262047 +195.0803 1.515685 +196.0757 2.807321 +205.0761 15.371217 +206.0839 47.099564 +207.0917 100 +208.0757 18.732441 +209.1071 4.053768 +210.0913 5.206584 +221.1071 0.481904 +235.0864 3.611269 +235.0983 1.127949 +247.0859 0.533501 +290.1407 0.474316 +291.1494 2.490683 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +77.0386 6.958337 +80.0494 2.317663 +95.0495 0.937779 +105.0447 4.859959 +115.0543 5.132169 +116.0496 1.088361 +117.0567 1.266461 +127.0542 1.398187 +128.0492 1.319475 +128.0625 1.858742 +129.0447 3.179963 +129.0701 1.335807 +130.0402 1.324435 +139.0543 3.571238 +140.0495 16.908509 +141.0575 1.337042 +141.0701 1.661124 +151.0542 19.508225 +152.062 97.837883 +153.0699 67.348135 +154.065 7.200466 +155.0604 9.01474 +163.0543 25.156558 +164.0495 5.683207 +164.0625 7.233412 +165.0699 38.162955 +166.0651 7.816614 +167.0731 8.275849 +168.0683 5.161677 +169.0647 3.883128 +176.0617 2.314783 +177.0574 10.14678 +177.07 9.438264 +178.0777 77.855535 +179.0729 32.201513 +180.0808 88.510425 +181.0757 3.241619 +182.0593 0.776661 +183.0676 1.361113 +189.0575 5.380633 +190.0652 100 +191.0728 16.987806 +192.0684 48.366198 +193.0886 3.652099 +194.06 1.120955 +194.096 1.074864 +196.0754 2.57022 +205.0761 96.821078 +206.0838 31.040778 +207.0916 7.834591 +208.0761 3.806282 +210.0922 0.891405 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +70.995 75.273921 +91.0538 3.997139 +98.0058 39.429488 +140.0527 100 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +70.995 3.913968 +91.0542 2.113107 +98.0058 14.903804 +117.0696 2.091418 +140.0528 100 +171.095 4.46778 +197.0741 8.319798 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +179.0865 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.065 0.311152 +86.0964 100 + +# SampleName = 3,5-Dibromo-4-hydroxybenzoic acid +# InChI = InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) +# InChIKey = PHWAJJWKNLWZGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.042188000008991366 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.8454 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000000000000000000010000010000000001001100010010000100011010001010100101001111000000000000000000000000000 +78.9188 10.197473 +248.8552 61.883427 +292.845 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.0696 0.311525 +168.0801 0.324792 +193.0886 2.519839 +194.0969 100 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 5.845147 +58.0651 4.030284 +62.9996 4.038822 +64.9786 0.108253 +66.9944 0.152479 +70.0652 1.659111 +78.0105 2.010494 +80.0261 0.150982 +91.9896 0.973263 +92.0262 0.182078 +94.0053 1.043884 +102.0104 1.241335 +104.0262 1.009342 +106.0419 22.017557 +110.0002 4.433431 +111.9715 0.329276 +112.0159 1.3225 +120.0209 20.054063 +122.0365 0.264196 +123.9712 0.142788 +124.016 0.295436 +127.9663 0.343233 +132.0207 0.231615 +138.0315 13.940428 +140.0028 100 +141.982 3.586088 +142.0185 29.864318 +154.0185 0.40243 +155.9973 0.488801 +167.9976 0.541811 +171.0085 0.735409 +174.0075 0.115547 +185.024 0.441405 +199.0397 0.328962 +203.9737 0.383482 +221.0019 0.124091 +233.0007 4.13102 +261.0321 2.922008 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0495 100 +58.0651 2.564136 +68.0495 1.767474 +83.0604 25.210415 +85.076 17.410858 +94.0651 34.934151 +104.0495 6.414161 +111.0553 3.358091 +118.0649 3.20304 +128.0498 1.037068 +130.0652 1.313391 +145.0762 4.984865 +146.0599 14.560899 +158.0601 3.665588 +159.0916 29.417387 +169.0762 0.62219 +173.0708 6.033682 +187.0865 17.344291 +189.0896 8.450997 +204.1133 35.345898 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9702 0.726773 +79.9574 0.157474 +120.96 100 +130.066 0.371446 +144.0816 0.316519 +146.0973 7.570189 +162.9946 0.409368 +178.0177 3.808415 +178.1236 1.16805 +186.0915 0.189395 +204.1025 1.411534 +236.1296 0.323231 +268.0647 3.449136 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +68.0495 2.239743 +79.0542 0.341623 +91.0543 0.333258 +103.0541 0.24415 +105.0699 6.210998 +106.0777 0.167107 +107.0856 0.419588 +115.0542 0.120609 +117.0572 1.18726 +118.0652 0.787261 +119.0855 0.768284 +120.0808 0.846871 +121.0886 0.528308 +122.0964 0.144395 +129.0699 0.407303 +130.0652 0.462436 +130.0777 0.276087 +131.073 6.907649 +131.0856 0.605289 +132.0808 100 +133.076 0.588907 +133.0886 1.395677 +134.0964 0.694106 +144.0808 2.574941 +145.0886 1.913815 +146.0965 43.476589 +147.1043 8.244725 +148.1121 7.997986 +156.0807 0.187075 +158.0964 2.912601 +159.1043 2.055565 +160.076 0.129409 +160.1121 0.405661 +174.0914 58.303154 +176.1072 0.235664 +188.1071 0.171538 +204.102 0.63018 +206.1174 0.167833 +270.0787 0.200902 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +132.0808 0.98068 +146.0965 0.849285 +148.0755 0.132809 +148.1121 1.016813 +176.107 0.965516 +178.1227 2.581695 +206.1177 4.253047 +220.0968 100 +252.1231 0.769675 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +77.9656 100 +94.0303 4.474711 +121.0409 22.473199 +126.0118 59.62123 +204.9846 74.077616 +206.0371 10.817758 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +89.0148 5.387718 +109.0208 100 +110.0365 16.415734 +129.0269 26.425055 +139.0312 16.900918 +149.0359 11.870162 +151.0313 11.279521 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0335 100 +98.9841 75.301326 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +94.04 0.366184 +95.0239 1.120904 +112.0505 100 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +56.0495 0.618604 +83.0604 0.64052 +85.0761 0.248943 +94.0651 0.727594 +104.0494 0.340136 +111.0553 0.377183 +145.076 0.252025 +146.06 0.229641 +159.0917 6.082507 +173.071 2.442455 +176.1183 0.293715 +187.0866 9.363593 +189.0898 0.624263 +199.0739 0.154219 +204.1133 92.140239 +214.0976 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +109.0207 100 +110.0358 17.837959 +129.0272 28.110385 +149.0353 28.310735 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +59.0491 0.152487 +68.0495 2.916513 +91.0538 0.146858 +105.0699 0.964027 +107.0857 0.285682 +118.0646 0.278938 +119.0853 0.37062 +120.0808 0.260223 +121.0889 0.238608 +122.0966 0.175138 +129.0692 0.124443 +130.078 0.545226 +131.0729 1.033288 +131.0857 0.633625 +132.0809 82.077392 +133.0885 0.689201 +134.0964 0.460565 +144.081 0.855085 +145.0887 1.855749 +146.0965 19.52619 +147.1043 41.005484 +148.1121 13.483971 +158.0964 1.055088 +159.1043 3.731229 +160.1122 0.762221 +174.0915 100 +176.1067 0.17647 +188.1067 0.359542 +189.1148 1.652896 +190.1228 0.467817 +204.102 1.59538 +206.1176 2.188497 +252.0691 0.561588 +270.0804 11.873283 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +67.0541 0.694294 +69.0699 1.620566 +79.0542 6.0696 +81.0699 6.104089 +91.0542 8.733077 +93.0699 4.272121 +107.049 0.897309 +107.0854 3.392161 +121.0648 100 +132.0569 3.449623 +135.0803 7.54092 +141.0699 0.683253 +144.0564 0.877326 +145.0649 1.621507 +147.0804 61.779457 +149.0838 2.207272 +158.0726 2.564574 +159.0803 13.887633 +161.096 1.746007 +163.0989 2.327921 +164.1069 4.153611 +173.096 20.383077 +183.1169 2.202262 +187.1126 1.132466 +215.1431 6.764052 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +65.0146 51.535954 +109.0208 100 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +68.0495 3.076979 +105.0699 1.211908 +107.0857 0.274431 +117.057 0.146921 +118.0652 0.299377 +119.0856 0.319428 +120.0808 0.472186 +121.0886 0.43806 +129.0698 0.125346 +130.065 0.12668 +130.0777 0.717513 +131.073 1.105982 +131.0857 0.561057 +132.0808 83.73335 +133.0885 0.537337 +134.0964 0.435426 +144.0808 0.912416 +145.0886 1.97029 +146.0965 19.25087 +147.1044 41.196955 +148.1121 14.115792 +158.0965 1.06935 +159.1043 3.675708 +160.1121 0.795611 +174.0913 100 +176.1076 0.100804 +188.107 0.344466 +189.1149 1.733138 +190.1227 0.412159 +204.1019 1.671311 +206.1176 2.051743 +252.0689 0.601101 +270.0796 11.410347 +270.098 1.08894 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +53.0386 0.693924 +56.0495 61.115817 +58.0651 1.900819 +68.0495 0.802783 +77.0386 12.774517 +83.0604 83.437586 +85.076 5.76124 +94.0652 18.587507 +95.0491 1.172518 +104.0495 100 +105.0448 2.996723 +111.0554 1.470326 +118.0651 1.080323 +128.0497 0.677213 +130.0651 1.463092 +132.0447 0.571432 +132.0804 0.72889 +145.076 3.160623 +146.06 5.768621 +158.0602 0.782662 +159.0917 10.178184 +169.0762 0.712739 +173.0713 1.578349 +185.0706 0.825864 +187.0867 4.633146 +189.0897 3.324919 +199.0744 1.43013 +204.1131 5.247625 +214.0975 8.45282 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +76.0181 6.309254 +85.9792 16.393154 +89.0258 9.984521 +90.0339 30.306888 +97.9794 10.336086 +98.9993 16.649737 +104.9562 7.232248 +106.9828 13.701344 +107.9903 85.729425 +108.9839 11.764551 +111.995 19.616159 +113.9741 25.891993 +114.0108 9.245115 +117.0448 20.396241 +118.0529 18.464065 +123.9951 23.600118 +125.0025 57.551053 +129.0211 5.02678 +131.966 4.859022 +139.9898 100 +142.0053 15.202364 +142.9585 12.281234 +143.9666 6.577929 +171.9618 29.528785 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +196.0183 0.122439 +204.9843 35.370015 +214.9686 0.904787 +216.9839 0.496797 +231.9951 4.000382 +268.9462 100 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +77.0387 18.661018 +79.0541 23.973954 +91.0543 90.187328 +93.0701 19.805116 +95.0855 8.985561 +97.0651 6.003923 +103.0543 16.305715 +105.0699 61.78811 +107.0493 7.502926 +107.0855 14.96957 +115.0541 32.747554 +117.0702 22.412754 +119.0856 54.782215 +121.0648 100 +128.0621 61.747736 +129.0697 27.118177 +131.0495 9.407846 +131.0862 21.637746 +132.0571 32.913685 +141.0703 35.428846 +142.0778 20.049539 +143.0855 30.498367 +144.0563 15.949173 +145.0651 30.716875 +146.0728 13.774187 +147.0806 46.703694 +155.0601 10.279423 +155.0858 15.682108 +158.0728 24.380144 +159.08 12.245176 +161.0958 8.971649 +165.0698 27.031974 +166.0777 11.051703 +167.0848 9.032482 +169.0649 8.903996 +171.08 32.632162 +178.0778 31.414137 +179.0854 48.641077 +181.065 14.543466 +181.1004 9.455585 +182.0724 12.533792 +189.0695 19.692998 +190.078 12.226899 +191.0856 31.201357 +192.0942 8.665846 +193.1004 13.2346 +194.0743 7.139019 +194.1107 8.866077 +196.0883 7.660328 +197.0968 9.560338 +202.0777 14.376516 +203.0855 15.215084 +207.0803 24.320675 +208.0881 18.998191 +209.0961 23.743443 +215.0847 12.271365 +219.0808 15.111695 +221.0956 27.746422 +222.1043 18.393953 +233.0951 16.726909 +246.1033 10.021087 +247.1114 11.768332 +248.1207 7.960401 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9702 1.289276 +119.9764 0.687829 +120.96 100 +130.0658 0.82067 +144.0815 1.04277 +146.0974 9.532387 +162.9943 1.104878 +178.018 6.262999 +178.1236 2.256022 +186.0925 0.50728 +204.1027 3.536552 +236.1287 0.735224 +268.0647 6.524218 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +90.0341 9.682165 +91.0179 4.214011 +97.9795 5.42285 +98.9996 8.519288 +107.9902 35.35579 +111.995 4.179639 +113.9741 6.802498 +117.0446 10.897193 +118.0527 11.153473 +123.9946 12.066786 +125.0027 23.048264 +129.0215 3.687754 +139.9898 100 +141.9516 6.485901 +142.0055 14.010225 +142.9589 17.244417 +143.9674 4.286444 +152.0136 4.218752 +152.9979 6.119259 +155.9845 5.438258 +169.0162 3.233797 +171.9613 13.167633 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +98.984 15.079424 +174.992 11.115284 +176.9891 20.285173 +195.9487 6.47705 +252.9969 100 +254.9939 47.096163 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +121.0649 0.137516 +215.1429 1.842128 +246.1853 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +77.9656 2.226397 +185.0729 0.812385 +204.9846 35.638314 +206.0384 2.361566 +249.0335 2.699708 +285.0109 100 +329.0007 5.687043 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +112.0505 15.289091 +264.0793 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +295.9572 100 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9702 15.317754 +79.9573 100 +120.96 49.916147 +121.0658 3.608269 +130.0665 1.650553 +146.0975 5.964296 +178.0182 3.057922 +178.1236 3.862218 +300.091 54.618209 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +107.0487 0.643648 +201.1274 0.445545 +246.1856 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +285.0111 21.749269 +329.0007 100 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0652 100 +81.0699 1.216736 +107.0492 18.675876 +121.0649 0.945144 +133.0649 14.201597 +145.0651 3.475576 +159.0804 4.490177 +164.1073 0.901798 +173.0959 0.609976 +201.1275 14.271165 +246.1849 9.89891 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +77.9656 100 +121.0409 10.264511 +126.0117 40.125192 +189.9732 9.480679 +204.9843 88.939116 +268.9453 8.51924 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +59.0292 2.848784 +69.0448 0.81802 +73.0286 0.326318 +79.0354 2.492643 +87.0241 4.914478 +94.0401 0.400858 +95.024 1.901884 +107.0301 0.889146 +112.0507 100 +264.0797 0.355057 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +56.0494 4.843113 +77.0386 0.632304 +83.0604 10.302852 +85.0761 1.191869 +94.0651 1.536138 +104.0495 6.471813 +111.0554 0.511447 +145.0758 0.542375 +146.0599 0.571745 +159.0918 4.349535 +173.0708 1.769207 +186.1023 0.243584 +187.0866 7.007686 +189.0894 0.740136 +199.0741 0.231235 +204.1133 43.111442 +214.0977 59.035778 +232.1083 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +141.1286 0.15698 +156.1395 0.156028 +179.0865 9.366987 +192.0819 0.385282 +200.1291 0.149289 +235.099 0.187177 +248.1442 0.153276 +276.1497 0.127809 +294.1497 1.765692 +304.1564 1.724983 +307.1452 0.781525 +322.156 0.220484 +350.1618 100 +362.2233 0.363135 +390.2294 0.872242 +391.2022 17.240044 +406.2134 0.503503 +416.2088 1.443981 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +77.9656 22.952392 +204.9845 100 +268.9462 77.878344 +295.9571 23.551099 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +204.9843 10.14876 +268.9461 27.44995 +295.957 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +116.0718 10.833358 +141.1286 11.626869 +156.1394 9.831337 +178.0792 1.957686 +179.0866 100 +192.082 12.390841 +200.1296 1.677575 +207.0931 2.299834 +235.0988 14.566734 +248.1449 2.355376 +276.1499 5.833442 +294.1494 2.822042 +304.1564 21.6858 +307.1451 5.534068 +332.1981 2.45358 +350.162 47.700455 +390.2311 3.499576 +391.2028 13.104053 +434.2199 13.067796 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +77.9656 100 +123.9959 27.13868 +126.0114 23.006251 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +59.0291 4.479416 +69.0447 3.070581 +79.0354 1.090618 +87.0241 3.918149 +89.0198 0.29076 +94.04 2.035186 +95.024 9.224451 +112.0506 100 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0652 97.966823 +107.049 5.4766 +133.0649 3.145419 +159.0803 0.750774 +201.1275 12.241261 +246.1852 100 +264.1957 88.91411 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0333 41.896602 +98.984 100 +195.9484 9.007702 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +176.1073 0.160908 +178.1228 0.54289 +206.1176 4.651021 +220.0968 100 +252.1229 44.67784 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +56.0494 5.396912 +77.0384 0.623735 +83.0604 11.17919 +85.076 1.362345 +94.0652 1.534056 +104.0494 7.176419 +111.0553 0.580068 +145.0762 0.623645 +146.0603 0.446961 +159.0916 4.907569 +173.0711 1.658657 +187.0865 6.147338 +189.0899 1.119014 +204.1131 45.024347 +214.0975 60.672829 +232.1082 100 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +83.0602 0.105715 +159.0923 0.145769 +187.0867 0.226653 +204.1133 4.5809 +214.0977 5.270679 +232.1084 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +132.0808 0.879427 +146.0965 0.868724 +148.0761 0.124131 +148.1121 1.027601 +176.1069 0.905898 +178.1227 2.513969 +206.1177 4.125164 +220.0968 100 +252.1229 0.591584 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +300.091 100 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9702 12.253286 +79.9573 100 +119.9762 2.159836 +120.96 21.058068 +121.0658 2.956715 +130.0664 2.01128 +144.0823 1.557421 +146.0975 2.482237 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.9702 10.038124 +79.9573 100 +119.9759 1.938598 +120.9602 4.828298 +121.0656 2.653761 +130.0661 2.331165 +144.082 1.309783 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +77.9656 100 +123.9959 31.878646 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +295.9571 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +77.9655 100 +121.0404 25.38038 +126.0114 37.238385 +202.9691 13.400877 +204.9839 12.326713 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +79.054 0.105055 +91.0542 0.252232 +103.0543 0.150066 +105.0699 2.671031 +106.0777 0.475791 +107.0855 3.364283 +117.0574 0.459072 +118.0651 1.032405 +119.0856 0.193672 +120.0807 0.810619 +121.0648 0.106862 +130.0654 0.158829 +131.073 1.909449 +131.0854 0.432219 +132.0808 19.601456 +133.0759 0.157396 +133.0886 2.696824 +134.0964 0.174015 +146.0965 8.839234 +147.1042 0.283116 +148.0757 1.737456 +148.1121 21.294217 +158.0967 0.429062 +164.1072 0.144969 +174.0912 0.553628 +176.107 5.532071 +178.1227 3.323594 +192.1019 0.863587 +206.1176 0.922239 +220.0968 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +120.0819 7.718362 +130.0662 46.106647 +132.0822 1.883653 +142.0663 2.389677 +144.0818 36.727493 +146.0974 32.83248 +161.0849 2.593726 +178.1237 100 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +77.0387 0.379251 +79.0543 3.279201 +91.0542 7.541281 +93.07 0.794485 +103.0543 3.62265 +105.07 45.291556 +106.0778 7.431767 +107.0856 19.931551 +116.0617 0.84373 +117.0574 12.664979 +118.0652 17.576933 +119.049 0.37167 +119.0602 0.987564 +119.0856 3.128376 +120.0808 8.309859 +121.0649 1.083242 +121.0886 0.812897 +121.1012 1.058254 +129.0699 1.310975 +130.0651 3.939069 +131.073 26.215087 +131.0858 3.272678 +132.0808 100 +133.0528 1.592013 +133.0762 2.015659 +133.0886 24.350027 +134.0965 0.799102 +143.0725 0.879526 +146.0965 25.281499 +147.1048 1.125122 +148.0758 7.925154 +148.1121 87.206585 +149.0599 1.32315 +158.0964 1.694708 +174.0913 1.84598 +176.107 9.845696 +178.1229 1.659586 +192.102 2.174451 +220.0969 62.031157 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.123 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +77.0387 4.893049 +79.0543 15.047751 +91.0543 22.843745 +93.07 2.542836 +95.049 0.75064 +103.0543 15.420012 +105.07 98.110252 +106.0777 13.723862 +107.0729 1.559605 +107.0855 14.807181 +115.0542 0.777014 +116.0622 1.646815 +117.0573 40.217807 +118.0652 40.612378 +119.0497 0.62252 +119.0604 2.754811 +119.0855 5.374786 +120.0808 13.5965 +121.0647 2.452812 +121.0889 1.779463 +121.1015 1.088988 +123.0806 0.579606 +129.0698 1.626748 +130.0652 13.718521 +131.073 48.084268 +131.0855 3.012571 +132.0808 100 +133.0524 3.403914 +133.0759 2.157756 +133.0886 28.758158 +134.0965 1.153693 +143.0728 1.436442 +144.0804 0.624948 +146.0603 1.20572 +146.0965 15.549534 +148.0757 4.887672 +148.1121 48.900581 +149.0596 1.307326 +158.0963 0.937697 +174.0916 1.068045 +176.1075 2.834667 +220.0973 6.52305 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +147.0801 0.731117 +173.0963 0.314167 +177.0905 0.360919 +185.0967 0.619658 +187.1112 0.162222 +197.0962 0.278234 +211.1118 0.48122 +225.1265 0.374793 +235.1113 0.343579 +237.1271 2.668881 +249.1262 0.158078 +253.1221 0.780002 +261.1251 0.358867 +263.1418 0.242703 +267.1371 0.431392 +267.1742 2.109709 +275.1423 1.050759 +277.1582 1.52956 +279.1742 1.556796 +281.1907 0.432584 +289.1582 0.668308 +291.1742 4.61002 +295.1689 0.910796 +297.1846 1.14036 +301.1581 1.525804 +307.1695 2.294164 +309.1847 6.679943 +319.1694 9.594957 +325.1799 5.487863 +327.1947 1.337739 +337.1798 15.777324 +343.1905 2.646489 +355.1904 35.215582 +373.2008 100 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +67.0543 10.993601 +79.0541 14.001749 +81.0697 7.831516 +91.0542 41.465951 +93.0698 20.715412 +95.0489 8.630819 +95.0854 16.990957 +103.0542 6.835573 +105.0699 54.304389 +107.0491 8.56952 +107.0855 37.088554 +115.0538 8.321911 +117.0696 19.02348 +119.0855 60.355812 +121.0648 100 +128.0619 34.843549 +129.0698 21.814669 +131.0492 7.134838 +131.0852 25.01257 +132.057 18.223144 +133.0643 6.893429 +133.1008 8.873606 +135.0804 20.355192 +141.0697 22.907038 +142.0781 9.071968 +143.0855 37.307578 +144.0571 10.550386 +145.0646 33.356177 +145.1005 7.182707 +146.0729 12.481317 +147.0804 96.831716 +155.0853 11.281502 +157.1019 8.842956 +158.0726 9.918107 +159.0803 42.479458 +161.0958 13.949404 +165.0699 12.135217 +171.0803 44.011943 +178.0779 11.480897 +179.0854 25.487468 +180.0936 6.324859 +181.0647 13.560945 +181.1014 8.580195 +182.0721 13.123928 +183.0805 7.58804 +185.0958 18.149102 +189.0703 5.839285 +190.0779 6.721584 +191.0851 11.893119 +192.0935 14.567564 +193.101 21.080454 +194.1088 12.857379 +195.0805 12.059454 +196.0883 17.944886 +197.0961 22.061589 +202.0772 6.109967 +203.0854 14.855809 +204.093 11.233289 +206.1091 8.639429 +207.0805 20.617953 +207.1162 6.666483 +208.0879 27.507938 +209.0959 29.850746 +210.1036 13.018893 +211.112 9.217296 +219.0806 8.891858 +219.116 8.419371 +221.0958 23.739746 +221.1328 6.576256 +222.1037 38.534944 +223.1117 14.146044 +233.0961 12.206503 +235.1119 12.037069 +237.1263 7.81292 +246.1039 8.727934 +247.1122 7.251927 +248.1189 14.865107 +249.1276 12.485106 +261.1272 12.542617 +263.1426 11.353133 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +110.0358 100 +129.0271 9.948128 +149.0358 17.251787 +219.0587 66.455974 +222.0515 20.300226 +262.0647 67.395462 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +104.0491 0.14508 +187.0873 0.215727 +204.1136 4.867954 +214.097 3.721877 +232.1085 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0335 100 +98.984 27.265984 +174.9924 6.012366 +176.9892 16.20773 +252.997 13.277477 +254.9935 5.47853 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +100.0766 2.178947 +116.0716 10.394646 +141.1284 5.107447 +156.1394 9.988359 +178.0788 6.256519 +179.0867 100 +192.0816 11.534113 +193.0662 2.756177 +195.0454 2.8257 +206.0851 1.885357 +207.0929 3.948927 +235.0986 5.556032 +276.1509 5.274064 +307.1455 2.521841 +332.1984 1.791421 +350.1513 3.348957 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +250.1592 2.715298 +268.1474 26.169039 +270.2681 2.382526 +296.1423 65.593046 +426.1839 100 +507.2407 4.072791 +533.2208 16.192427 +703.3078 9.382309 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +121.0643 0.673046 +147.0799 0.250232 +215.1431 2.721337 +246.1851 38.949232 +264.1961 100 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +98.0058 5.018505 +140.0527 24.293495 +171.0949 87.152109 +197.0742 80.673744 +250.1587 8.227238 +268.1476 100 +296.1422 15.07914 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0334 37.753121 +98.9841 100 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +140.0525 4.981426 +171.095 28.234219 +268.1476 40.432917 +296.1426 100 +426.1844 21.75291 +721.3193 7.821794 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0334 61.933262 +98.9841 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0334 94.254193 +98.9841 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0334 53.329474 +98.9841 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +204.9846 1.376694 +249.0339 0.504375 +285.0109 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +77.9655 100 +94.0296 2.495457 +104.0378 2.48833 +121.0409 17.540704 +126.0116 58.901345 +204.9845 73.114774 +206.0377 13.417321 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0651 100 +77.0386 1.343064 +79.0542 7.391602 +81.0699 8.275194 +91.0542 2.030842 +103.0543 1.170728 +105.0699 11.098968 +107.0492 65.509423 +115.0543 1.220002 +117.07 0.883007 +121.0649 2.32854 +131.049 1.341979 +131.0852 1.131853 +133.0648 14.53639 +141.0696 1.484909 +144.0568 2.328874 +145.065 3.810986 +149.0832 1.323084 +155.06 1.165959 +159.0803 3.13764 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +56.0495 54.615313 +58.0651 1.389469 +68.0494 0.842081 +77.0386 7.139034 +83.0604 100 +85.076 9.741338 +94.0651 15.02121 +104.0495 97.123877 +105.0448 1.177913 +111.0553 3.668306 +118.0652 1.199374 +130.0651 0.815996 +145.0761 3.956811 +146.06 7.261626 +158.06 2.108241 +159.0917 19.687965 +169.0762 0.726364 +171.0551 0.741758 +172.0636 0.556495 +173.0709 6.916089 +176.1187 0.667858 +185.071 0.764425 +186.102 0.685443 +187.0866 21.53795 +189.0897 5.40373 +199.0736 1.8184 +204.1131 50.532473 +214.0975 81.067044 +232.1083 27.257226 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0651 3.651074 +107.0482 0.358785 +246.1852 13.524599 +264.196 100 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +53.0387 1.068421 +56.0495 60.638665 +58.0651 1.907655 +68.0494 1.310031 +77.0386 15.554524 +83.0605 78.466577 +85.0761 5.298213 +94.0651 18.56043 +95.0489 1.187604 +104.0495 100 +105.0447 4.107659 +111.0548 1.266721 +118.0652 2.078529 +128.0493 0.746181 +130.065 1.608195 +145.0761 3.456991 +146.0599 6.679877 +158.0603 1.510517 +159.0916 12.151179 +171.0912 0.566961 +173.0711 1.829842 +187.0868 3.880638 +189.0899 2.373821 +199.074 1.36683 +204.1133 5.30316 +214.0975 7.875525 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +77.9656 21.976858 +126.0119 8.079838 +204.9846 100 +206.0379 13.444047 +285.0108 14.777938 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +77.9656 100 +94.0301 16.171749 +121.041 40.480763 +126.0117 65.783168 +204.9851 9.490089 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +270.0797 100 +302.106 86.501531 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +77.9656 1.536811 +204.9845 33.66782 +206.0374 2.156129 +249.0334 1.948597 +285.0106 100 +329.0003 4.950462 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +204.9842 0.633565 +249.0336 0.310837 +285.0107 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +77.9656 100 +94.0299 10.235918 +121.0407 40.825805 +126.0117 66.151401 +204.9852 7.266532 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +94.0396 0.299221 +95.0239 1.348347 +112.0506 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +59.0291 1.468869 +79.0353 1.480932 +87.024 4.512075 +95.0238 0.377218 +107.0303 1.682764 +112.0506 100 +135.0255 0.351149 +264.0785 1.835721 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +59.0291 4.234224 +69.0447 3.718971 +73.0281 0.420903 +79.0354 1.575689 +87.0241 3.829828 +94.0401 1.838065 +95.024 11.090205 +107.0299 0.434283 +112.0505 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +59.0291 2.768773 +69.0448 0.418609 +79.0354 1.82474 +87.0241 3.940202 +94.0399 0.489674 +95.024 2.384834 +107.0302 1.001803 +112.0506 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +110.036 100 +111.0088 5.137126 +149.0358 9.569562 +219.0585 47.285433 +222.0531 18.31048 +242.0583 23.336443 +262.0647 57.358509 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +109.0207 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +107.9907 5.752444 +117.045 5.773681 +118.0522 5.158559 +139.9899 17.410412 +142.0059 5.750969 +142.9591 16.363923 +143.9669 4.169438 +169.0159 5.54878 +170.9543 10.85039 +171.9617 4.151888 +188.9646 14.689482 +203.9514 29.155538 +204.9834 17.526918 +216.983 33.52923 +220.9783 16.665216 +232.9781 100 +234.9931 19.683458 +252.9511 11.703391 +280.9458 12.829369 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +109.0207 100 +110.0359 67.974051 +129.0267 56.853239 +139.0308 20.468575 +149.0354 58.026975 +151.031 36.082901 +179.0461 16.194875 +219.059 65.458848 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +65.0148 14.782383 +109.0208 100 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0652 100 +79.0543 0.573253 +81.0699 1.483052 +107.0492 18.565652 +119.0488 0.376889 +121.0648 0.990123 +133.0648 13.314553 +145.0647 2.856387 +159.0805 5.326315 +163.0996 0.443462 +164.1069 0.770262 +173.0959 0.449972 +201.1274 13.149943 +246.1852 9.51472 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +121.0645 0.603654 +215.143 3.012912 +246.1852 40.898543 +264.196 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +110.036 100 +192.0419 0.471348 +194.0571 0.875693 +219.0585 5.971967 +222.0519 7.33854 +242.0582 14.378593 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +270.0795 100 +302.1057 81.409436 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +270.0795 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +63.023 1.574061 +85.9792 3.416847 +89.026 1.577686 +90.0338 8.809093 +91.0179 3.240983 +91.0416 3.307385 +97.9791 4.086465 +98.9996 9.389285 +104.9563 3.172482 +107.9903 33.305305 +108.9839 3.149012 +111.995 5.275915 +113.974 5.359554 +114.0106 4.919417 +117.0448 13.274699 +118.0527 8.851453 +123.9949 13.95901 +125.0027 23.218862 +126.0105 1.392028 +129.0213 3.032109 +130.0052 2.095038 +131.9669 2.894407 +139.9898 100 +141.9514 8.603845 +142.0055 13.103987 +142.9592 12.166852 +143.9669 3.202185 +152.0134 4.643632 +152.9974 5.9061 +155.0006 2.899877 +155.9848 4.181934 +157.0165 2.059356 +158.0003 1.93711 +169.0162 3.255485 +169.9465 2.980145 +171.9619 13.77933 +203.9518 7.186248 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +268.945 10.525963 +280.9452 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +189.9742 0.223323 +196.0183 0.474389 +204.9846 35.711348 +214.9692 1.330573 +216.9844 1.375188 +231.9952 6.87831 +268.9464 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +63.0228 4.584643 +76.0182 7.907574 +85.9792 16.389991 +89.026 11.548936 +90.0338 22.51347 +91.0178 7.204894 +91.0418 5.021474 +97.9792 13.197594 +98.9995 14.701376 +104.9561 6.80324 +106.9824 11.214204 +107.9903 73.344234 +108.9839 10.498287 +111.9948 17.05541 +113.9741 21.726218 +114.0104 5.619727 +117.0448 17.484642 +118.0525 11.984051 +123.9948 21.420289 +125.0027 50.061039 +130.0051 4.512696 +131.9669 2.523423 +139.9897 100 +141.9515 9.333036 +142.0054 14.551844 +142.9588 7.924489 +143.967 10.435164 +152.0135 4.412558 +152.9977 4.996225 +155.0004 4.528507 +155.9847 4.648378 +171.9618 21.677069 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0911 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +76.97 1.593603 +79.9571 3.908231 +120.96 6.259221 +146.0979 0.609833 +300.0908 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +77.9656 100 +121.0406 24.468395 +123.9961 8.575319 +126.0116 45.106632 +202.9679 13.147219 +204.9845 10.420896 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +77.9655 100 +94.0297 53.694964 +104.0384 17.692796 +121.0404 33.238347 +126.012 25.986951 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +185.0321 81.149231 +212.9477 100 +227.9588 64.875212 +239.958 57.859089 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +105.0336 0.134538 +154.0417 0.583329 +182.0372 0.382012 +222.1147 0.18367 +228.0585 0.230491 +241.0521 0.12782 +257.0843 1.434377 +285.079 100 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +91.0544 41.68345 +93.07 30.34673 +105.0699 90.149693 +107.0857 44.784027 +115.0538 31.869965 +117.0693 50.834886 +119.0857 25.303595 +121.0648 100 +135.0803 75.142028 +142.0778 32.407268 +158.073 32.340387 +159.0802 41.014639 +161.0961 84.402429 +171.0803 27.297253 +185.0965 53.755861 +187.1118 25.230702 +195.0812 25.891998 +196.0875 33.99513 +209.0951 51.484159 +211.1109 26.935043 +223.1128 23.433179 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +120.0815 0.268276 +130.0662 1.465587 +144.0818 2.565054 +146.0974 4.674414 +178.1237 100 +250.1085 8.068744 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.065 1.645957 +86.0964 96.449445 +235.1806 100 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +58.0286 0.241611 +91.0543 1.157161 +105.0336 2.430016 +147.0679 0.317508 +150.0111 0.196336 +154.0417 15.328214 +167.0135 0.886164 +172.0629 1.376275 +179.037 1.344703 +180.0209 1.454969 +182.0367 4.826853 +193.0885 5.044094 +207.0321 0.480919 +216.0567 0.367857 +221.1071 0.80453 +222.1151 9.084333 +227.0488 0.807205 +228.0574 10.466022 +230.0724 0.493322 +241.0525 1.115845 +242.0601 0.446152 +243.0677 0.330702 +255.0677 1.157155 +257.0839 18.614245 +285.079 100 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +70.9949 4.2725 +91.0546 1.123169 +98.0059 14.068571 +117.07 2.552826 +140.0528 100 +171.095 3.237987 +172.0786 1.452226 +197.074 7.075409 +250.1605 1.400472 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +54.0339 0.285502 +56.0495 11.97174 +57.0573 0.239133 +58.0651 6.69711 +62.9996 18.713795 +64.9785 0.426054 +66.9943 0.300011 +70.0652 2.861248 +78.0105 4.905326 +87.9948 0.251399 +91.9896 2.795779 +94.0052 2.486785 +102.0103 3.410009 +104.0262 4.430498 +106.0418 16.128113 +110.0001 3.419148 +111.9718 0.961038 +112.0157 3.414891 +113.9871 0.866298 +114.0104 0.408655 +120.0209 19.129739 +124.0156 0.976199 +138.0315 8.550145 +140.0029 100 +141.9821 6.448968 +142.0184 23.367102 +155.9981 0.251797 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +58.0288 1.196241 +77.0385 1.374453 +89.0386 1.066416 +91.0543 21.15885 +104.0495 3.482307 +105.0338 2.400866 +105.0448 0.72163 +113.0153 1.02693 +114.0105 0.643559 +116.0496 6.194693 +117.0575 10.160051 +118.0652 7.591845 +119.073 5.246313 +125.0153 12.131993 +127.0306 0.824201 +131.0606 1.488718 +138.0103 1.938428 +138.9947 1.323273 +140.0264 2.235536 +141.0343 2.215439 +143.0605 5.131282 +144.0684 3.747049 +145.0754 0.713132 +147.068 3.432256 +150.0106 6.234523 +152.0262 3.438916 +154.0419 71.485395 +163.0051 0.838747 +165.0215 0.774762 +165.0698 2.450917 +166.0771 1.16089 +167.0135 6.518118 +172.0632 8.366474 +177.0215 4.985035 +179.0372 11.1385 +180.021 5.17383 +180.0809 3.666872 +181.0888 1.312401 +182.037 1.083488 +191.0731 2.659139 +192.081 4.513371 +193.0888 100 +194.0964 4.676462 +199.0311 1.058454 +204.0811 5.472489 +206.0844 7.80581 +207.0919 9.086918 +208.1 0.807032 +216.058 3.841523 +221.0839 2.919193 +221.1074 10.363144 +222.1153 39.032074 +226.042 2.284802 +227.0498 10.737348 +228.0577 16.750136 +230.0742 1.608093 +241.0529 28.255987 +242.0608 3.025266 +255.0685 9.808682 +256.0764 0.832182 +257.0843 6.041976 +269.0468 1.164814 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +105.0336 0.229594 +182.0365 0.335387 +222.1149 0.245056 +228.057 0.372116 +257.084 1.48 +285.079 100 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +149.0132 1.069045 +161.096 1.810781 +253.1595 1.25199 +277.1592 1.27771 +279.1741 3.024523 +293.1534 8.110225 +297.1843 1.430621 +303.174 4.244985 +321.1847 17.299534 +339.195 35.703209 +357.2056 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +178.0776 0.447754 +180.0807 2.626911 +190.0648 3.335551 +206.0846 1.009581 +207.0918 22.508031 +235.0977 100 +278.166 0.566013 +291.1493 96.451735 +306.1715 68.735022 +352.1769 38.06106 +362.2228 53.519257 +390.2283 0.554619 +408.2282 54.626309 +418.2235 67.099481 +436.2341 28.40334 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +67.0542 1.853438 +70.0652 15.747538 +72.0808 1.919903 +79.0542 1.811255 +80.0495 2.461382 +81.0574 0.809362 +81.0698 1.260742 +91.0543 1.677045 +93.0698 1.133711 +94.0651 4.879682 +95.0492 1.426822 +95.0856 6.975469 +96.0808 11.138734 +103.0542 1.845063 +105.0699 7.39396 +106.0416 1.228261 +107.0491 1.32641 +107.073 2.115357 +108.0807 1.662056 +110.0965 2.770697 +117.0701 1.82092 +121.0649 5.408537 +122.0965 11.647908 +123.0441 2.588998 +124.0519 5.451166 +126.1277 1.854505 +131.0489 1.466139 +133.0647 1.932388 +134.0725 0.970553 +135.0439 1.052044 +135.0805 1.760465 +136.0519 13.554604 +137.0598 13.311068 +138.0675 24.879804 +139.0754 8.461503 +144.0566 0.880566 +145.0649 1.466287 +146.0726 10.006378 +147.0802 2.200512 +150.0676 11.0775 +151.0755 100 +153.1386 1.706067 +159.0805 2.327895 +160.0763 1.964322 +160.0882 3.99112 +161.0599 0.885723 +161.0963 1.010102 +162.0677 2.541779 +163.0752 2.962663 +164.0833 5.726858 +165.0911 57.581762 +172.0757 2.00733 +173.0965 1.253489 +174.0914 4.621306 +175.075 1.015018 +176.0707 3.296417 +176.0832 3.349591 +177.091 54.725641 +178.0991 1.307776 +179.1065 3.877909 +186.0914 4.348767 +187.0993 9.35152 +188.0708 2.693268 +189.0785 1.286787 +189.0909 1.350794 +190.0864 4.508512 +191.1067 8.965501 +192.1144 5.396248 +197.0958 1.904219 +201.0914 1.214423 +202.0863 20.273654 +203.0941 9.92638 +204.1017 1.856156 +212.1194 1.901465 +214.1224 5.752197 +216.103 1.840119 +217.1098 8.805561 +218.1176 11.323206 +220.133 1.755688 +228.1139 1.079257 +230.1176 4.037774 +233.1285 21.263861 +233.1547 1.837114 +243.1387 2.077979 +244.1337 4.199633 +245.1407 1.744085 +247.1441 8.58449 +248.1517 9.834028 +260.1649 7.507709 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +91.0541 100 +93.0699 32.200367 +105.0697 63.416927 +107.0858 25.295046 +115.0539 39.133374 +117.0696 30.562405 +119.0859 28.975308 +121.065 78.279625 +129.0704 29.701574 +135.0799 31.114831 +142.0772 32.217107 +145.0643 30.403374 +146.0732 27.003187 +181.0647 23.910118 +195.0806 24.500531 +196.088 32.01365 +209.0964 26.237002 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +70.9949 2.800202 +91.054 1.531329 +98.0058 16.527882 +117.0692 1.76247 +140.0527 100 +171.0949 34.0833 +197.074 86.8334 +250.1584 6.672994 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +77.0387 2.626759 +80.0494 1.667338 +105.0448 1.978588 +115.0543 1.77858 +116.0494 0.572297 +117.0568 0.502149 +129.0448 1.697864 +129.0696 0.533556 +139.0538 0.826928 +140.0496 7.321411 +141.0568 0.463646 +141.0696 1.25674 +151.0541 4.625699 +152.0621 19.70018 +153.0699 46.401291 +154.0651 2.173314 +155.0604 1.696343 +163.0544 9.054237 +164.0624 1.907206 +165.0699 15.868669 +166.065 4.084261 +167.0729 4.639976 +168.068 2.914267 +169.0646 1.186662 +176.0617 0.51617 +177.0574 2.335867 +177.0701 1.859722 +178.0778 47.461053 +179.073 17.340782 +180.0808 100 +183.067 0.784559 +189.0581 0.905271 +190.0652 66.604746 +191.073 14.974068 +192.0685 36.174854 +193.0886 4.146121 +194.0609 1.267804 +194.0967 2.251992 +195.0801 0.835209 +196.0755 2.55523 +205.0761 44.424291 +206.0838 44.876717 +207.0917 30.912427 +208.0757 8.833542 +209.1072 0.682722 +210.0915 2.058968 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +179.0873 1.152745 +350.1621 2.375469 +391.2009 0.766462 +434.2197 100 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +59.0291 20.499063 +70.0287 79.994149 +79.0353 4.226665 +87.0241 13.072977 +95.024 11.498324 +96.008 56.865751 +113.0345 100 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +59.0292 5.51478 +70.0288 7.942323 +79.0354 4.867908 +87.0241 12.947446 +96.008 5.734801 +107.0305 1.637947 +113.0346 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +141.1285 0.395083 +156.1397 0.229532 +178.0784 0.174472 +179.0866 9.097535 +192.0816 1.036049 +200.1298 0.254894 +235.0985 0.289281 +248.1455 0.108994 +294.1496 2.616968 +304.156 2.922771 +307.1445 1.513403 +322.1553 0.391942 +350.1619 100 +362.2226 0.549798 +390.229 1.444421 +391.2023 18.921613 +406.2129 0.945298 +416.2084 2.232943 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +96.0078 1.035664 +113.0346 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0335 20.982276 +98.9841 100 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0542 1.977021 +69.0702 1.30903 +77.0384 3.330189 +79.0543 12.706637 +81.07 10.941661 +91.0543 5.909568 +103.0545 2.231443 +105.0699 21.514503 +107.0492 100 +115.054 2.387722 +117.0701 1.816608 +121.0646 3.201122 +131.0492 2.905487 +131.0857 2.233043 +133.0649 30.833615 +135.068 3.830709 +141.0699 1.876856 +144.0569 4.82098 +145.0648 6.979936 +147.0797 1.176311 +155.0605 1.088093 +159.0804 5.871688 +169.0763 1.284218 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +174.9916 13.83147 +176.9887 30.85555 +252.9968 100 +254.9935 52.317396 +262.9892 13.866239 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +133.0645 0.150071 +201.1275 1.192695 +232.1699 33.646591 +250.1805 100 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +81.07 0.662329 +107.0491 8.557956 +133.0648 11.281691 +145.0646 2.055837 +159.0805 2.159724 +173.0964 1.754187 +201.1274 50.254873 +232.1696 100 +250.1805 69.242788 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0542 1.98883 +69.0699 2.313468 +79.0542 7.810242 +81.0699 12.207455 +91.0542 2.356548 +105.0699 12.933811 +107.0492 100 +117.0696 1.401497 +119.0491 1.1918 +121.0648 6.014622 +131.049 1.981614 +131.0856 2.922773 +133.0648 54.555317 +135.0678 3.716316 +144.0569 2.124231 +145.0648 11.578745 +147.0803 1.611787 +150.0914 2.009505 +159.0804 13.462875 +169.0758 1.862806 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +367.9501 91.139087 +436.9443 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +221.0086 100 +227.9587 48.868712 +239.9591 68.67448 +249.0041 47.317626 +254.9679 66.848146 +262.9651 59.570509 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +201.1274 0.713178 +232.1698 100 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +121.0645 0.901879 +124.1124 0.156383 +147.0798 0.140255 +203.1432 1.791004 +215.1434 29.38109 +232.17 100 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0543 1.335282 +69.0699 0.732012 +77.0386 2.687888 +79.0542 12.724563 +81.0699 11.593985 +91.0542 4.812076 +103.0542 2.478977 +105.0699 23.640033 +107.0492 100 +115.0542 2.285552 +117.0699 1.656422 +121.0648 2.446854 +131.0491 2.072934 +131.0856 2.140982 +133.0648 29.212007 +135.0679 4.04956 +141.0698 2.354877 +144.057 4.613447 +145.0648 6.29978 +147.0805 1.524532 +155.0605 2.18725 +159.0805 6.22603 +169.076 1.240813 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +59.0292 0.477738 +79.0353 0.302907 +87.0241 1.99749 +95.0239 0.221553 +107.0302 0.928298 +112.0507 100 +135.0254 0.422251 +190.0803 0.238022 +264.0789 38.309279 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +109.0203 68.964954 +110.0357 69.98263 +129.0269 48.282415 +149.0355 82.598345 +179.0462 49.547359 +219.0588 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +77.9656 100 +121.0405 40.701502 +126.0117 27.194514 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +69.0699 0.961895 +79.0543 4.176775 +81.0699 4.136584 +91.0542 4.926547 +93.0701 3.613116 +107.0857 5.904893 +121.065 100 +124.1119 1.969261 +132.0571 3.196242 +135.0805 6.230993 +147.0806 70.704933 +150.0912 0.939124 +159.0806 18.122259 +173.0962 24.322595 +183.1174 2.128853 +187.1124 1.414265 +201.1277 2.843297 +203.1422 2.227405 +215.1431 77.899111 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +79.0543 0.602571 +81.0698 0.495024 +91.0541 0.998058 +93.0698 0.985568 +107.0856 0.993886 +121.0649 25.42887 +124.1124 1.117674 +135.0808 0.66708 +147.0805 12.168403 +159.0807 2.674495 +173.0962 3.206296 +201.1278 1.157466 +203.143 4.516874 +215.1432 100 +232.1695 11.009573 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +89.0143 9.775673 +109.0208 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +65.0147 35.640123 +89.0146 21.968288 +109.0206 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +367.9502 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +109.0207 100 +129.0272 18.269237 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +239.9598 82.843646 +254.9703 100 +262.9638 80.738684 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +221.0087 71.338528 +239.9589 28.382211 +249.004 12.610523 +254.9696 100 +262.9657 45.453033 +270.9222 15.481922 +289.975 19.346494 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +59.0292 7.461254 +70.0288 7.879473 +79.0356 6.073026 +87.0241 11.183941 +96.0081 4.427215 +107.0304 1.576468 +113.0346 100 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.0485 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +111.0209 100 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +67.0543 3.646569 +69.0699 1.408193 +70.0652 15.45865 +72.0807 1.093469 +77.0386 2.193771 +78.0465 1.530337 +79.0543 6.086584 +80.0495 2.995525 +81.0572 1.160513 +84.0808 1.239674 +91.0543 8.914059 +93.07 2.120266 +94.0651 4.611 +95.0492 6.074133 +95.0857 6.308991 +96.0808 4.506158 +103.0544 4.415834 +105.0699 9.559707 +106.0413 0.978739 +106.0656 0.896088 +107.0492 8.002117 +107.073 2.77943 +108.057 3.416687 +108.0807 1.371125 +115.0545 1.754502 +116.0621 0.997588 +117.07 5.317925 +118.0412 1.089967 +119.0491 2.971403 +121.0649 10.180875 +122.0964 2.490029 +123.0442 4.923793 +124.052 8.064086 +126.1278 1.150637 +129.0702 1.758821 +131.0492 4.501332 +132.0568 1.219809 +133.065 5.997807 +134.0727 4.998548 +135.0443 4.252068 +135.0806 3.165479 +136.052 18.464831 +137.0597 16.144869 +138.0676 24.185761 +139.0753 5.319311 +144.0566 2.582061 +145.065 4.533535 +146.06 7.342199 +146.0727 23.839589 +147.0805 4.73635 +149.06 2.904025 +149.096 1.711827 +150.0676 20.494624 +151.0755 100 +158.0732 1.189549 +158.0964 0.893489 +159.0804 4.799532 +160.0759 5.217959 +160.0882 9.061489 +161.0599 1.868044 +161.0962 2.81875 +162.0675 4.041493 +163.0755 2.861437 +164.0834 5.420601 +165.0911 40.307164 +172.0759 8.200031 +173.0965 0.975211 +174.0549 1.206665 +174.0915 11.867825 +175.062 1.314775 +175.0756 1.869517 +176.0709 4.1974 +176.0836 2.877242 +177.091 21.622303 +186.0914 3.721039 +187.0992 7.58791 +188.0705 6.312963 +189.0783 2.336163 +189.0907 1.449976 +190.0863 4.429436 +191.1065 5.559045 +192.1144 5.601361 +197.0961 1.436077 +199.0986 0.949703 +202.0864 19.675345 +203.0943 6.316726 +204.1024 1.953591 +214.1226 4.80759 +216.1019 1.58092 +218.1174 1.919147 +230.1169 2.448641 +233.1285 16.230242 +244.1334 3.255544 +247.1447 4.311327 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0335 97.4849 +98.9841 100 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +79.0543 0.694791 +81.0699 0.59917 +91.0543 1.071046 +93.0699 0.853285 +107.0855 0.899706 +121.0649 24.285902 +124.1121 1.078603 +132.0569 0.402748 +135.0804 0.612622 +147.0805 11.431913 +159.0805 2.875951 +173.0962 3.168552 +183.1164 0.623787 +201.1275 1.177708 +203.1432 4.735966 +215.1433 100 +232.1696 9.393091 +250.179 0.846269 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +77.9656 17.478452 +126.0116 6.254112 +185.0723 2.554955 +204.9845 100 +206.0379 10.524572 +249.0336 1.562156 +285.0103 13.301397 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +59.029 26.049905 +70.0287 77.656841 +79.0355 5.761344 +87.0242 14.291923 +95.0242 8.622754 +96.0079 69.498306 +113.0345 100 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0542 1.27533 +69.0699 1.368717 +77.0386 1.189365 +79.0543 7.347238 +81.07 8.400233 +91.0543 22.180304 +93.07 2.06462 +105.0699 1.306723 +107.0494 2.881409 +107.0857 1.900508 +115.0544 1.850924 +117.07 2.690223 +119.0607 1.60328 +119.0857 1.970411 +121.0649 100 +129.0702 1.446925 +131.0494 1.207677 +132.0571 5.936968 +133.0651 1.448537 +135.0805 4.729504 +141.0699 1.32975 +144.0572 3.137387 +145.0651 1.69898 +147.0806 39.341178 +158.0728 6.911329 +159.0806 8.299728 +160.0885 0.623535 +161.0963 2.031797 +173.0962 9.547923 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.0485 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +89.9988 76.566828 +111.0213 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +254.9697 12.500214 +289.9751 15.061901 +332.9822 6.236223 +367.9501 100 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +91.0539 14.315189 +105.0703 19.594389 +107.0859 15.439022 +121.0646 51.433316 +135.0803 92.58841 +147.0805 14.142472 +159.0806 42.589192 +161.0961 100 +173.0966 18.336915 +185.0961 62.974874 +187.1113 23.071783 +211.1111 49.341956 +251.1434 13.027627 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +98.0056 6.144041 +140.0528 23.129977 +171.0949 85.918768 +197.0742 72.431215 +250.1591 5.845147 +268.1476 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +221.0092 42.972484 +254.9697 100 +262.9638 17.244018 +280.9754 26.070553 +289.9755 74.472042 +367.9502 26.453583 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +116.0716 13.528561 +178.0788 15.747677 +179.0868 100 +192.0816 9.597785 +193.0658 13.608818 +195.0451 8.510331 +350.1494 10.355245 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.0485 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +111.0201 41.525544 +220.0426 100 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +69.07 2.099681 +79.0543 5.442451 +81.0699 11.678993 +91.0542 1.510953 +105.0697 1.687453 +107.0491 100 +119.0492 2.920597 +121.0648 5.236145 +131.0492 2.052347 +131.0855 1.510215 +133.0648 78.082586 +135.0677 2.004629 +145.0647 20.233414 +147.0803 2.193642 +150.0913 4.996198 +159.0804 25.543246 +173.0953 1.817918 +201.1274 8.903999 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0543 1.128259 +69.0699 1.373127 +77.0387 0.924372 +79.0543 5.378758 +81.07 8.038962 +91.0543 9.765299 +93.0699 3.594302 +105.0698 0.881361 +106.0414 0.554253 +107.0492 0.586372 +107.0856 4.117527 +115.0538 0.565805 +117.0699 0.919701 +119.0856 1.511278 +121.0649 100 +124.1121 1.023066 +129.0697 0.629181 +132.0571 3.532501 +133.0649 0.896443 +135.0804 5.682379 +141.0695 1.177263 +144.0573 0.584518 +145.065 0.974265 +147.0806 59.635807 +150.0915 0.817046 +158.0726 2.426052 +159.0805 14.579622 +160.0885 0.586753 +161.0962 1.549364 +173.0962 21.352632 +174.1039 0.522921 +183.1168 1.136791 +187.1115 1.003058 +215.1433 8.621627 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +67.0541 7.913322 +77.0385 15.947661 +79.0542 23.337682 +91.0542 96.913143 +93.0699 21.309716 +95.0855 9.484169 +103.0541 10.833782 +105.0698 55.558707 +107.0489 13.186034 +107.0854 16.596231 +115.0539 21.083756 +117.07 15.265526 +119.0855 55.149332 +121.0647 100 +128.0619 70.304242 +129.0698 25.086271 +131.0855 11.024761 +132.057 39.248471 +133.065 8.1511 +135.0801 9.390097 +141.0699 23.233211 +142.0777 23.889346 +143.0854 29.076968 +144.0569 22.995434 +145.0648 44.716416 +146.0727 11.640714 +147.0803 51.045183 +155.06 18.112715 +155.086 11.959327 +158.0728 34.63473 +159.0804 17.139386 +165.07 29.801174 +166.0778 14.552666 +167.0851 11.432718 +169.0649 15.473523 +169.1016 9.062976 +171.0803 24.127596 +178.0777 34.439024 +179.0856 41.910826 +181.0649 24.04818 +182.0721 12.080816 +183.08 13.125053 +185.0963 11.519225 +189.0696 18.160933 +190.0778 14.142345 +191.0854 23.138195 +192.0933 15.536867 +194.0732 10.419208 +194.1087 10.690548 +195.0801 16.974407 +196.0884 14.402814 +202.0774 17.56767 +203.0854 19.165461 +204.0935 10.501461 +207.0805 22.685802 +208.088 25.167106 +209.096 29.535506 +215.0849 17.589888 +221.0958 26.433994 +222.1034 14.783825 +223.1118 11.647332 +233.0959 15.318944 +235.1114 10.00936 +245.0958 9.640166 +247.1119 12.380993 +248.1173 9.289881 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +91.0543 0.596526 +104.0494 0.335456 +105.0335 13.143446 +118.0651 0.371806 +141.034 0.468788 +147.0678 1.359817 +152.0262 0.397776 +154.0419 44.409859 +167.0133 3.682408 +172.0631 0.823409 +179.037 1.750275 +180.0211 3.786891 +182.0367 29.766259 +193.0885 7.889578 +204.0805 0.466147 +207.0318 0.43341 +216.0575 0.476784 +220.0993 1.703269 +221.1072 5.555506 +222.1152 37.457215 +227.0497 0.720394 +228.0575 31.146965 +230.0729 0.62598 +243.0683 0.44126 +255.0683 1.688634 +256.0759 0.795973 +257.0842 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0651 1.789353 +86.0965 100 +235.1797 5.005567 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +178.0792 28.461215 +179.0866 100 +350.1636 22.781118 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +161.0959 2.160384 +279.1745 3.448397 +293.1539 9.485764 +297.1499 0.769848 +297.1846 1.563944 +303.174 5.86723 +321.1848 18.681585 +339.1953 37.641722 +357.206 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +285.0105 17.091885 +329.0007 100 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +123.0804 0.86365 +147.0805 3.850808 +149.0959 1.554906 +153.0915 0.811895 +159.0808 0.59238 +161.096 1.049546 +171.0803 1.314199 +173.0956 0.788755 +177.0914 1.511077 +185.0957 1.004239 +187.1116 0.783616 +195.1017 1.095222 +225.1267 1.09052 +237.1275 8.659574 +239.1427 1.182645 +241.1224 0.798226 +253.1217 1.5452 +255.1376 0.971224 +267.1384 1.539994 +267.1742 2.231519 +275.1436 1.402193 +277.1584 4.339544 +279.1741 7.433369 +281.1901 1.177607 +289.1585 0.843935 +291.1744 8.30162 +295.1688 2.135296 +297.1856 2.919282 +301.1588 3.289797 +307.1691 4.010507 +309.1852 9.528464 +319.1696 14.217363 +325.1801 5.604876 +327.1956 3.075756 +337.1799 26.969023 +355.1905 59.454089 +373.201 100 +393.2068 20.759475 + +# SampleName = Dimethachlor OXA +# InChI = InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) +# InChIKey = MHGMSAFPNAKIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1085 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000111010000100000001111100111100011001000001101101111001011111001111111111111000000000000000000000000000 +120.0818 0.609674 +130.0661 3.968635 +144.0819 5.928958 +146.0974 9.078425 +178.1238 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +86.0964 7.608459 +235.1805 100 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +56.0494 0.459479 +58.0651 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013727999998991436 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0645 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +110.0361 100 +111.0089 4.610608 +149.0356 0.700391 +179.0464 1.166965 +192.0415 1.254417 +194.0573 2.081308 +219.0587 9.544287 +222.0522 11.84467 +242.0584 22.731221 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +79.0542 5.968599 +81.07 6.640671 +107.0492 89.182693 +119.0492 2.614373 +121.0645 3.565311 +133.0648 100 +138.1273 2.434739 +145.0648 28.704015 +150.0915 6.589918 +159.0805 33.928665 +173.0961 2.856957 +201.1273 87.128206 +232.1699 30.725583 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +216.9829 2.739695 +232.9785 6.789498 +268.9451 4.46652 +280.9454 100 +297.9711 11.030629 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01578799998469549 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.2343 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +77.0386 6.537345 +80.0494 2.530147 +95.0493 0.707186 +105.0447 3.934574 +115.0543 3.857145 +116.0495 1.014303 +117.0572 1.134441 +127.0542 1.327156 +128.0494 1.051723 +128.0618 2.175064 +129.0446 3.320275 +129.0697 1.316345 +130.04 1.560853 +139.0543 3.370471 +140.0495 15.68147 +141.0571 1.333884 +141.0701 0.953147 +151.0542 18.290927 +152.062 98.761316 +153.0698 66.656751 +154.0651 5.101416 +155.0604 8.159806 +163.0543 23.194198 +164.0496 4.839485 +164.062 6.19934 +165.0574 7.823724 +165.0698 33.038357 +166.0651 6.507347 +166.0773 2.142701 +167.0729 6.316098 +167.0854 0.548767 +168.0681 4.888494 +169.0647 2.978373 +176.0622 2.962445 +177.0573 8.443709 +177.0698 9.312443 +178.0652 17.829012 +178.0777 72.488628 +179.0603 10.446935 +179.0729 31.143815 +180.0807 87.889659 +181.0648 1.104871 +181.0759 4.063838 +182.0607 0.732016 +183.0681 1.487028 +189.0572 4.164281 +190.0651 99.508674 +191.0729 16.108864 +192.0681 48.507021 +192.0804 4.04953 +193.0886 3.746794 +194.06 0.467492 +194.0965 0.673146 +196.0756 2.367267 +196.1245 0.649731 +205.076 100 +206.0837 29.33004 +207.0916 6.503687 +208.0757 3.553348 +210.0906 0.808942 +247.0852 0.672117 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +173.0959 0.409134 +185.0958 0.574705 +195.1017 0.34088 +209.0959 0.277551 +211.1112 0.352022 +223.1122 0.282294 +225.1272 0.530881 +237.1272 2.254687 +239.1441 0.393937 +253.1221 0.581525 +267.1378 0.589706 +267.174 2.448112 +275.1436 0.696031 +277.1588 1.748096 +279.174 1.451321 +289.1581 0.685647 +291.1742 5.371481 +295.1687 0.915613 +297.185 0.558427 +301.1586 1.916165 +307.1692 1.953071 +309.1847 5.510151 +319.1691 9.531247 +325.1796 5.451817 +327.1961 1.079738 +337.1796 15.879985 +343.1902 2.384166 +355.1902 32.686894 +373.2007 100 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +91.054 53.628121 +93.0697 24.980759 +105.0698 49.722209 +107.0855 31.752369 +117.0703 28.886671 +121.0647 100 +135.0802 48.942951 +142.0775 30.525759 +159.0804 34.401607 +161.0962 92.492424 +173.0956 32.211747 +185.0956 52.823609 +195.0801 44.267401 +209.0959 60.433402 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +285.0791 100 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 2.803217 +58.0651 3.175733 +62.9995 1.138156 +70.0651 0.839979 +78.0105 0.928749 +91.9898 0.299572 +94.0054 0.344461 +104.0264 0.182505 +106.0419 35.932407 +110.0002 4.057624 +112.0158 0.41763 +120.0209 15.597751 +122.0365 0.234795 +138.0315 14.072785 +140.003 100 +142.0185 33.495292 +154.019 0.313076 +155.9973 0.592376 +171.0084 0.534278 +174.0082 0.217048 +185.0242 1.834937 +197.0245 0.297283 +199.0396 1.288378 +203.9739 0.308129 +221.0004 0.173683 +225.0546 0.211823 +233.0008 29.127646 +261.0321 59.584536 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +90.0336 6.201717 +98.9999 5.523972 +107.9902 30.425802 +117.0448 18.385206 +118.0526 10.316661 +123.9951 11.993568 +125.0027 14.234268 +126.0101 6.329416 +131.9668 5.64932 +139.9899 100 +141.9517 11.280914 +142.0057 13.287017 +142.9591 32.455418 +152.9976 6.349855 +155.9843 6.691169 +157.0163 5.615134 +158.0011 4.548143 +169.017 5.369142 +169.9468 8.318336 +170.9534 10.376893 +171.9616 17.078372 +188.9647 9.231039 +203.9517 55.56892 +204.9829 7.291861 +220.9792 6.258332 +232.9778 25.807479 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +285.079 100 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +121.065 20.6837 +135.0804 61.299041 +147.08 12.636349 +159.08 13.696999 +161.096 100 +173.0964 11.029025 +185.0959 70.369746 +187.1116 46.72583 +211.1118 51.205493 +213.1272 14.361183 +223.1118 12.674668 +237.1278 23.585672 +251.1425 25.791784 +253.1586 58.299996 +265.158 21.376495 +279.1744 16.689402 +280.1821 26.543333 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0334 100 +98.9841 70.546201 +174.9917 11.539483 +176.9888 28.940378 +252.9966 36.777082 +254.9935 18.151752 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0334 57.138146 +98.9841 100 +195.9502 3.902394 +262.9888 4.10005 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +58.0286 2.323591 +65.0386 1.455538 +77.0387 3.327016 +89.0385 8.331558 +90.0465 4.198467 +91.0542 37.892174 +98.9994 2.54064 +104.0495 7.522926 +105.0331 1.386792 +114.0108 1.742526 +116.0495 10.033987 +117.0573 20.129573 +118.0651 15.706763 +119.0729 11.145704 +122.9994 2.4963 +125.0152 31.320808 +126.0235 2.681504 +127.0314 1.052907 +131.0602 1.036752 +138.0105 5.892063 +139.006 2.279396 +139.0185 2.620196 +140.0263 3.727206 +141.0334 1.937057 +143.0604 18.389865 +144.0684 5.718307 +145.0763 1.227535 +147.0678 2.719248 +150.0105 8.703041 +151.0179 2.922786 +152.0259 3.672086 +152.0615 1.538261 +153.0333 2.165525 +154.0417 51.278979 +162.0105 0.945225 +163.0057 9.756646 +165.0698 16.664889 +166.0777 4.001292 +167.0134 2.421365 +172.063 3.63135 +177.0212 5.525723 +179.0369 7.423002 +180.0211 2.028845 +180.0806 11.979703 +181.0886 1.427499 +191.0729 5.466855 +192.0807 14.951274 +193.0885 100 +194.0961 9.699493 +199.0311 2.007053 +204.0805 9.868367 +206.084 26.114034 +207.0919 15.627033 +214.0418 2.237207 +216.0571 2.056129 +221.0828 1.754555 +221.1071 9.708762 +222.1149 15.020137 +226.0414 2.144605 +227.0493 8.67875 +228.0568 5.275259 +239.0362 2.884897 +240.0446 2.215124 +241.0527 42.125596 +242.0602 1.545903 +255.069 3.925834 +269.0489 2.035732 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +70.0651 0.380585 +122.0963 0.733092 +136.0513 0.375377 +139.0747 0.473543 +151.0753 2.263455 +153.1385 0.476418 +165.091 0.835441 +177.0909 1.859927 +217.1105 0.343344 +218.1174 0.939034 +233.1538 0.862083 +243.1384 0.854093 +245.1416 0.460545 +248.1522 5.837361 +260.1646 16.80876 +264.1962 0.788056 +291.2071 100 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +57.0573 1.64496 +65.0386 3.568321 +67.0543 9.456966 +69.0699 1.754481 +70.0652 24.845893 +72.0809 1.513661 +77.0386 9.989402 +78.0465 4.512281 +79.0543 15.607521 +80.0495 4.139555 +81.0573 2.571318 +91.0543 24.391422 +93.0699 4.169948 +94.0415 1.880282 +94.0652 5.792946 +95.0492 23.2632 +95.0856 5.043872 +96.0809 2.462907 +103.0543 17.125701 +105.0336 1.591283 +105.0699 17.543383 +106.0651 2.286389 +107.0492 42.884236 +107.0729 5.456506 +108.057 17.799611 +109.0284 2.883787 +109.0649 2.03024 +115.0543 7.691808 +116.0621 3.182565 +117.0699 11.271678 +118.0412 4.657508 +119.0492 8.853092 +120.0567 2.108232 +121.0648 26.737857 +122.036 2.254806 +123.044 9.743561 +124.052 14.591621 +128.0495 2.734305 +129.07 5.59013 +131.0492 16.519766 +132.0572 2.58744 +133.0648 13.070533 +134.0727 14.658327 +135.0441 29.107391 +135.0806 2.644817 +136.0519 20.597504 +137.0597 21.296601 +138.0675 19.20383 +139.0754 3.846221 +144.057 6.668217 +144.0808 8.369391 +145.0648 11.542416 +146.0601 23.192873 +146.0727 33.74032 +146.0966 3.089694 +147.0806 7.928531 +149.0596 6.686638 +149.0961 2.152764 +150.0676 20.866761 +151.0754 100 +155.0604 2.056035 +156.0809 2.686998 +158.0724 1.807312 +158.0967 1.562925 +159.068 6.631322 +159.0805 8.305909 +160.0758 13.034167 +160.0883 11.971647 +161.0598 6.864504 +161.096 4.736213 +162.0677 4.052974 +163.0756 3.446748 +164.0832 3.05613 +165.091 18.73485 +172.0757 22.85083 +173.0837 2.987811 +173.0957 1.580209 +174.0549 2.218889 +174.0914 19.811589 +175.0625 2.746595 +175.0755 2.207049 +176.0705 1.977012 +176.0829 1.73199 +177.091 13.174557 +186.0913 4.960753 +187.0991 3.408744 +188.0708 7.959611 +190.0865 3.274723 +199.0994 2.758223 +202.0863 12.233689 +203.094 5.927865 +204.1019 4.60547 +214.1226 6.21068 +216.1025 1.63415 +233.1286 6.942443 +244.1328 1.453694 +247.1441 1.688541 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +291.2073 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +204.9832 12.160505 +216.983 22.585535 +220.9782 3.446124 +232.9781 71.928584 +234.995 5.587902 +268.9464 8.144789 +280.9453 100 +286.9561 6.194967 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003867999964768387 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.015 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +81.0334 26.311252 +98.9841 100 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +58.0288 1.706508 +65.0385 0.974805 +77.0385 2.87605 +89.0386 6.973721 +90.0464 3.57883 +91.0542 35.416954 +98.9996 0.7958 +104.0495 7.025361 +105.0335 1.243118 +105.0447 0.949499 +113.0152 1.482361 +114.0105 1.057419 +116.0494 9.142251 +117.0573 16.045425 +118.0651 14.396127 +119.073 9.623767 +122.9995 1.236571 +125.0153 28.229296 +126.0231 1.805049 +127.0309 1.210873 +138.0105 5.660399 +139.0059 2.091291 +139.0183 3.445358 +140.0261 4.810858 +141.0339 1.880872 +143.0603 16.614978 +144.0682 4.955371 +145.076 1.680664 +147.0679 2.992227 +150.0104 8.785414 +151.0183 2.073165 +152.0262 2.581356 +152.062 1.868853 +153.0337 1.820829 +154.0418 52.002814 +162.0104 0.805718 +163.0058 6.539643 +165.0213 3.414188 +165.0699 16.304406 +166.0776 3.898245 +167.0133 2.533429 +172.0632 2.873216 +177.0214 5.732411 +179.037 8.195147 +180.021 2.62044 +180.0808 10.849785 +181.0887 1.884194 +191.0729 5.557119 +192.0808 12.582919 +193.0886 100 +194.0964 8.623704 +199.0309 2.048396 +204.0808 11.857079 +205.0761 3.779576 +205.0886 1.688138 +206.0838 26.649177 +207.0917 15.233796 +208.0998 1.108913 +216.057 2.589759 +220.0991 0.979935 +221.0833 1.713055 +221.1073 10.22146 +222.1151 13.873035 +226.0416 1.607039 +227.0495 8.887912 +228.0577 4.34136 +230.073 0.830732 +239.0369 2.121336 +240.045 2.262528 +241.0526 42.662309 +242.0602 1.558624 +255.0685 2.030759 +269.0477 1.016381 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +65.0387 3.332453 +67.0544 12.19533 +70.0652 18.319179 +77.0388 9.735572 +78.0464 5.250321 +79.0543 15.244322 +80.0495 4.038801 +81.0572 2.767785 +91.0542 33.018355 +93.0698 5.426931 +94.0415 2.971289 +94.0653 4.122966 +95.0491 22.044838 +96.081 2.400263 +103.0543 15.599886 +105.0336 2.42572 +105.07 19.305824 +106.0647 3.588839 +107.0492 48.700682 +108.0569 16.972533 +109.0285 3.138499 +109.0644 2.221747 +115.0543 9.584752 +116.0615 3.522261 +117.0699 13.552661 +118.0413 4.715574 +119.049 12.073812 +120.057 3.263544 +121.0649 25.872839 +122.0362 3.281994 +123.0442 14.828278 +124.0519 12.589852 +128.0496 3.502313 +129.0697 6.528329 +131.0492 19.228621 +132.0566 3.38756 +133.065 16.6575 +134.0726 16.882435 +135.044 27.612296 +135.0805 2.757553 +136.052 25.191949 +137.0597 22.032442 +138.0675 24.352384 +139.0757 3.243838 +144.0575 7.431945 +144.0807 6.100813 +145.0649 12.900285 +146.0602 30.998993 +146.0726 40.483855 +146.0969 4.364126 +147.0805 7.567297 +149.0599 10.222629 +149.0968 3.55695 +150.0675 25.689282 +151.0754 100 +155.0605 3.482229 +156.0807 2.981792 +159.0678 6.30008 +159.0803 8.690081 +160.0759 18.425713 +161.0597 3.826942 +161.0956 5.231993 +164.0827 5.432485 +165.0912 21.967649 +172.0757 19.165842 +174.0915 18.586431 +175.0753 3.13405 +176.0705 5.734336 +176.0838 4.197914 +177.091 14.487681 +186.0919 4.420095 +187.0992 4.796182 +188.0704 7.142414 +190.0858 2.747958 +202.0865 12.023246 +203.0934 4.461867 +214.1221 6.289561 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +70.0652 15.204982 +72.0807 2.029124 +80.0497 1.363567 +81.0572 1.134397 +84.0806 1.605363 +94.0653 3.316496 +95.0856 6.067071 +96.0808 12.251221 +105.0697 3.452229 +108.0808 1.859035 +110.0967 4.97156 +122.0965 24.131891 +124.052 4.573695 +126.1278 2.566249 +131.0492 1.281502 +136.052 12.434985 +137.0597 9.406283 +138.0677 13.051761 +139.0755 10.595964 +146.0728 1.560572 +150.0677 4.302669 +151.0754 93.310411 +153.1388 8.37386 +162.0676 1.206865 +163.0753 3.547225 +164.0831 3.266045 +165.0911 49.504898 +175.0756 1.554959 +176.0713 2.113492 +176.0838 0.877385 +177.0911 77.739442 +179.1072 4.626964 +186.0915 2.004546 +187.0994 4.536204 +189.0901 1.084807 +190.0869 2.189874 +191.1065 7.254942 +193.1227 3.343183 +197.0953 1.577041 +202.0863 5.776354 +203.0945 5.122585 +204.1025 2.355171 +212.12 2.693808 +214.1231 2.84604 +217.1101 14.925443 +218.1178 31.206497 +228.1152 3.363947 +229.1465 2.409155 +233.1288 15.443661 +233.1534 15.695751 +243.1379 13.653456 +244.132 1.398749 +245.1414 12.058118 +247.1443 5.583403 +248.1521 68.011155 +249.1586 1.409389 +260.1647 100 +264.1955 8.633982 +291.2068 97.755591 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +96.0808 0.271057 +110.0965 0.324546 +122.0965 1.673614 +126.1278 0.294744 +136.0519 0.432185 +137.0598 0.276852 +139.0755 0.46826 +151.0754 3.452404 +153.1387 0.669531 +163.0754 0.532461 +165.0911 0.960754 +175.0754 0.661976 +176.0707 0.611743 +177.0911 5.090582 +179.1069 0.15344 +190.0863 0.245644 +201.091 0.217061 +203.1065 0.172105 +204.1019 0.127246 +212.12 0.256697 +215.1068 0.222427 +217.1096 0.430066 +217.1226 0.375103 +218.1177 1.783781 +219.1381 0.297596 +220.1333 0.232338 +228.1145 0.33395 +229.1455 0.200698 +231.1382 0.292841 +232.1333 0.794339 +233.1284 1.1549 +233.1537 3.352091 +243.1381 4.910887 +245.1411 1.010351 +247.1442 1.90058 +248.1522 100 +249.1597 2.815361 +260.1648 89.661906 +264.1958 2.222165 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +121.0644 15.776523 +135.0803 58.906028 +147.0803 13.841069 +159.0807 11.019143 +161.096 100 +173.0957 15.855025 +175.1113 10.102832 +185.0961 48.786209 +187.1119 50.072534 +211.1119 21.708672 +213.1269 9.426617 +237.1277 19.147041 +251.1431 32.098425 +253.1583 82.355507 +277.1586 15.258688 +279.1742 36.939815 +280.1814 29.835193 +281.1891 13.81582 +293.1891 15.062204 +297.1484 9.551026 +303.1741 32.085571 +321.185 46.386632 +339.1955 39.441307 +357.2058 57.312124 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +57.0574 1.392776 +70.0652 15.208372 +72.0808 1.417029 +79.0542 1.137961 +80.0496 1.37465 +81.0701 1.355541 +84.0807 1.31234 +94.0651 2.48827 +95.0856 5.989178 +96.0808 13.943015 +105.0699 3.715593 +108.0807 1.305664 +110.0965 4.640934 +121.0646 1.883094 +122.0965 24.902396 +124.0519 4.825592 +126.1277 2.228335 +136.0519 13.723218 +137.0596 7.6818 +138.0675 13.361021 +139.0754 9.706497 +146.0726 2.031921 +150.0677 6.018495 +151.0754 83.24788 +153.1387 6.507346 +159.0805 1.930674 +162.0674 1.187234 +163.0753 2.942788 +164.0831 3.525387 +165.091 49.263128 +176.0711 1.645099 +176.0838 1.003898 +177.091 67.735203 +178.0997 1.156192 +179.1066 5.585456 +186.0916 2.050603 +187.0991 6.11309 +190.0862 2.961752 +191.1067 7.058725 +192.1145 2.091442 +193.1223 3.681527 +201.0906 1.686406 +202.0865 6.390191 +203.0943 5.972455 +203.1066 1.809334 +204.1028 2.212887 +212.1196 3.222082 +214.1233 1.83362 +215.1077 1.017323 +216.1021 1.54582 +217.1097 13.246728 +217.1233 1.574419 +218.1176 25.424329 +220.1331 2.105407 +228.1147 2.627977 +229.1464 1.652219 +230.117 1.283281 +232.1334 1.533773 +233.1287 13.513936 +233.1536 12.638166 +243.138 13.506727 +244.1326 1.156256 +245.1412 11.458035 +247.1442 4.669412 +248.1519 64.613005 +249.1592 2.316407 +260.1644 94.779878 +264.196 9.459818 +291.2068 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +59.0291 6.547919 +67.0291 1.434971 +68.013 0.770413 +69.0447 9.275045 +73.0285 0.552323 +79.0353 0.978529 +87.024 3.093923 +94.0399 6.337474 +95.024 33.669694 +112.0505 100 +190.0794 0.490845 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +59.0292 10.549994 +70.0288 23.238571 +79.0354 3.709302 +87.0241 10.285378 +95.0236 1.648935 +96.008 20.015366 +113.0346 100 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +70.0651 0.645096 +72.0809 0.121364 +96.0809 0.228698 +122.0965 0.778213 +124.0523 0.129081 +136.052 0.30492 +138.0675 0.245762 +139.0753 0.288099 +151.0754 2.16256 +153.1388 0.462044 +165.0909 0.809002 +176.071 0.151157 +177.091 1.612663 +203.1064 0.108155 +217.1095 0.275388 +218.1179 0.737828 +233.1536 0.947913 +243.138 0.786782 +245.1414 0.468774 +248.1519 5.199512 +260.1646 17.450749 +264.1955 0.791756 +291.207 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +221.0089 53.962255 +239.9584 30.014961 +254.9697 100 +262.9654 22.363951 +280.9755 21.397737 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +267.9863 0.123495 +277.9509 0.252243 +287.9621 0.399844 +329.959 100 +332.9619 5.767325 +350.9867 0.540194 +365.9361 0.663265 +398.954 69.203668 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +170.0094 28.408596 +182.0098 8.519461 +183.0174 45.505865 +233.9809 7.479796 +243.9891 20.585063 +249.9582 100 +253.9862 9.310721 +267.9891 11.044277 +277.9532 71.219965 +281.9922 31.609791 +317.9686 34.534275 +329.9393 5.988003 +329.9593 12.065526 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +105.07 15.494472 +121.0648 46.570785 +135.0802 72.910716 +145.0647 10.531268 +159.0803 29.40287 +161.0959 100 +171.0807 16.151416 +185.0959 49.017664 +187.1125 21.501059 +196.0887 19.77049 +209.0968 25.20638 +211.1115 37.29348 +223.1118 18.622938 +251.1425 17.484907 +265.1591 22.958321 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +420.9506 100 +421.9526 0.85078 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +181.9989 0.387282 +246.0043 0.371125 +264.9804 0.543408 +285.015 0.413513 +316.9869 10.834685 +319.9838 3.710702 +325.915 0.404858 +335.9369 1.326845 +351.956 2.116754 +385.9812 0.522775 +420.9508 100 +421.9555 0.679852 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +170.0096 39.308419 +182.0093 7.925774 +183.0171 47.498738 +233.9816 5.56522 +243.9888 20.806354 +249.9584 100 +253.9871 11.368842 +277.953 84.66705 +281.9928 49.999774 +287.962 7.459642 +317.9696 19.990737 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +414.9496 100 +450.9262 76.255279 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +88.0758 0.84316 +114.0914 0.97264 +138.9942 1.272324 +182.0369 100 +269.1055 92.229543 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +170.0097 8.511655 +183.018 25.032337 +217.9867 18.006953 +233.9816 10.204322 +243.9902 10.551502 +281.9927 98.963799 +345.9545 7.445336 +414.9499 100 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +88.0757 0.240614 +110.9991 0.123277 +114.0914 0.377433 +138.9945 0.388411 +182.0369 100 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +181.9997 0.539084 +226.9876 0.345735 +227.9588 0.429798 +239.9589 1.192299 +246.0039 2.955069 +259.0116 2.909102 +264.9802 2.852219 +267.9776 1.630762 +284.0067 2.955046 +285.0146 5.631543 +292.9728 0.951665 +298.9408 0.586688 +315.9791 2.793584 +316.9867 100 +318.9748 1.187477 +319.9835 41.875108 +331.9489 0.524801 +333.9761 0.60618 +335.9367 19.463636 +337.9579 0.438827 +343.96 1.95414 +345.9685 1.432091 +350.9478 1.886294 +351.9555 18.526915 +357.9623 0.98221 +364.9665 1.030542 +365.9757 7.988301 +380.9385 0.891847 +384.9746 0.680349 +385.982 8.755192 +400.9432 0.533898 +420.952 2.317661 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +70.0652 0.620335 +84.081 0.170947 +86.9997 0.566775 +88.0757 0.423114 +110.9995 0.741833 +114.0915 2.312389 +129.0104 0.333009 +138.9947 100 +139.0057 6.141658 +182.037 45.303022 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +77.9656 27.692159 +126.0114 3.657144 +204.9847 100 +268.9467 70.115069 +295.9559 16.483806 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +71.9904 1.998773 +96.9852 1.566208 +97.9932 25.31048 +165.9795 2.243926 +200.9478 4.216612 +201.9933 5.53341 +203.9824 3.688649 +212.9473 5.901031 +220.0003 2.71786 +221.0079 4.70026 +227.9587 16.302248 +228.9663 8.276266 +230.9927 4.547122 +233.0086 6.196284 +237.9696 100 +238.9509 13.040379 +239.9584 4.391909 +242.9581 1.770975 +246.0037 9.105158 +247.9538 16.470668 +250.0453 4.947924 +251.9723 7.502057 +254.9693 31.719936 +255.0073 2.546384 +256.9194 8.774212 +257.9278 3.010494 +258.0037 4.999552 +262.9648 89.939334 +264.9805 60.216534 +274.9648 31.928414 +282.0171 3.63189 +289.9759 19.651546 +316.9871 6.00658 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +68.9957 13.591612 +82.9611 8.208973 +148.0071 46.864401 +198.0037 9.953649 +208.0125 15.509377 +243.9899 100 +414.9478 9.155034 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +319.9832 0.186203 +420.9506 100 +421.9546 0.721776 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +58.0287 2.053804 +89.0384 0.778876 +91.0542 21.399566 +104.0495 3.06851 +105.0334 1.926218 +116.0494 6.93005 +117.0573 10.566855 +118.0651 7.448465 +119.0729 6.272267 +125.0152 12.132681 +127.0311 0.927176 +131.0606 1.059743 +138.0105 2.469779 +138.9944 1.010481 +139.0185 1.435285 +140.0258 2.22062 +141.034 2.604407 +143.0604 6.282298 +144.0682 4.621488 +145.0763 1.89427 +147.0679 3.686032 +150.0106 4.602044 +151.0187 1.065239 +152.0262 2.747073 +154.0418 77.560101 +163.0051 1.099867 +165.0215 1.47486 +165.0699 3.581807 +166.0779 1.349301 +167.0132 7.449461 +172.0631 12.611796 +177.0214 4.036498 +179.037 11.103649 +180.0209 5.32417 +180.0809 2.938074 +181.0886 0.884854 +182.037 2.170087 +191.0729 3.04041 +192.0806 4.287718 +193.0887 100 +194.0964 5.291157 +204.0807 8.223975 +205.0758 0.952391 +205.0884 2.032814 +206.0837 8.172068 +207.0917 11.668543 +208.0992 1.236212 +214.0418 0.830027 +216.0577 4.506681 +221.0843 2.336525 +221.1072 10.607323 +222.1151 42.957153 +226.042 1.241434 +227.0497 9.754726 +228.0574 17.23112 +230.0729 1.720446 +239.0366 1.120135 +240.058 1.507323 +241.0527 31.97683 +242.0603 3.227666 +255.0684 9.441533 +257.0835 4.4118 +269.0474 1.403063 +285.0793 3.650306 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +67.0544 3.490338 +70.0652 14.801654 +77.0386 3.277661 +78.0462 1.732557 +79.0544 3.577713 +80.0495 4.259537 +81.0575 1.680884 +91.0542 9.429176 +93.0701 1.534431 +94.0654 6.402486 +95.0494 5.892038 +95.0858 5.362468 +96.0809 4.807314 +105.07 13.054934 +107.049 6.825479 +107.0732 2.939466 +108.0572 3.77989 +117.0699 4.95933 +121.0651 11.874343 +122.0966 3.555065 +123.0442 6.836382 +124.052 7.872068 +126.1278 1.367972 +131.0489 3.020861 +132.0573 1.911589 +133.0648 6.350828 +134.0727 4.428307 +135.0442 5.716409 +136.0521 16.673072 +137.0599 18.025247 +138.0678 25.107994 +139.0752 4.608577 +145.0653 3.252825 +146.0604 7.907252 +146.0728 23.242075 +147.0806 4.809423 +149.0601 2.285638 +149.0958 1.832282 +150.0676 19.07321 +151.0755 100 +156.0802 1.911798 +159.0803 4.727661 +160.0759 5.70981 +160.0886 7.918882 +161.0963 3.406137 +162.068 3.07883 +163.0747 1.831497 +164.0835 4.574457 +165.0912 37.294415 +172.0758 7.931354 +173.0844 2.298938 +174.0915 12.812535 +175.0748 2.203768 +177.0912 20.919813 +179.1069 2.465513 +186.0917 4.094127 +187.0996 6.107262 +188.071 5.331587 +190.0866 4.082059 +191.1067 4.453193 +192.1148 5.403482 +197.0963 1.665311 +201.0917 1.581404 +202.0863 17.708728 +203.0948 5.681915 +214.1224 6.72941 +230.118 2.512435 +233.1286 14.012694 +247.1437 4.283588 +248.1509 1.370562 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01580800000056115 +# MSLevel = MS2 +# IonizedPrecursorMass = 418.9365 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +170.0095 82.81063 +313.9642 100 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01580800000056115 +# MSLevel = MS2 +# IonizedPrecursorMass = 418.9365 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +170.0096 100 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +58.04 26.626928 +68.0244 2.27919 +84.9838 1.646534 +122.9996 12.525345 +123.9954 2.405601 +131.0603 3.381087 +132.9607 2.449524 +138.0105 5.374428 +149.0025 1.939733 +151.0052 1.670484 +151.0184 29.648412 +152.0135 19.3841 +156.9606 44.703346 +158.9763 57.769091 +159.9715 15.864497 +164.0012 4.335563 +165.0214 24.221846 +166.0292 50.910768 +170.9639 8.572471 +171.9715 54.108466 +172.9668 39.8062 +173.9871 14.00751 +176.0134 2.268901 +178.0168 10.553101 +179.0249 3.951144 +183.9715 28.355256 +184.9793 3.251478 +185.9872 11.052604 +186.9824 64.928222 +194.0355 2.164366 +194.9632 2.366173 +196.9665 6.724044 +210.9825 93.044578 +211.9778 23.117701 +213.9937 3.265312 +220.0384 10.294142 +229.004 15.626116 +256.0152 100 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +58.0399 2.545372 +122.9995 1.662723 +138.0111 0.462786 +150.0102 0.783688 +151.0185 3.99151 +152.0137 1.20605 +156.9607 4.10883 +158.9762 7.546698 +159.9718 0.59793 +165.0214 5.029211 +166.0292 9.355814 +171.9715 10.177595 +172.9669 1.074742 +173.9872 3.259607 +178.0161 1.013929 +179.0248 0.941276 +183.9716 5.671043 +185.9873 4.280645 +186.9824 10.466813 +193.0393 0.875484 +194.0353 0.405828 +196.9667 1.497509 +210.9824 18.384659 +211.9775 3.148217 +213.9929 1.486766 +220.0384 4.043535 +221.0467 0.484723 +229.0042 4.234347 +256.0149 100 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +256.0154 100 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +58.04 1.877849 +122.9997 1.108574 +138.0106 0.246208 +146.976 0.250422 +150.0104 0.540968 +151.0183 3.527324 +152.0135 0.714456 +156.9606 3.969739 +158.9763 7.028024 +159.9716 0.447447 +165.0214 5.144606 +166.0292 7.962963 +171.9715 8.903324 +172.9671 0.69128 +173.9872 3.181328 +178.0165 1.209355 +179.0243 0.751145 +183.9716 4.492927 +185.9872 3.381924 +186.9824 8.327156 +193.0401 1.079011 +196.9669 0.933503 +210.9824 15.671398 +211.9779 2.690804 +213.993 1.282626 +220.0383 4.538137 +221.046 0.497489 +229.0041 3.388674 +238.9882 0.304315 +256.0153 100 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +50.015 0.30595 +70.0653 0.817154 +75.0229 0.422375 +79.0177 0.391192 +86.9997 2.487821 +88.076 0.264378 +93.0341 0.349656 +110.9997 2.578574 +114.0915 0.815266 +129.0103 1.060845 +138.9948 100 +139.0063 23.906714 +182.0371 10.817894 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +256.0154 100 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +71.9902 1.236061 +87.0013 1.920251 +97.9932 21.995371 +165.9797 1.20992 +191.9821 3.374281 +200.9475 4.561373 +201.9933 6.496075 +207.9525 2.092702 +212.9475 6.897356 +213.9563 2.940506 +221.0095 4.870192 +227.9587 17.505796 +228.9666 8.820369 +230.992 3.726179 +233.0085 4.896242 +237.9697 100 +238.9503 7.080439 +239.959 3.751216 +246.0037 11.977601 +247.9539 16.853408 +250.046 7.050524 +251.9731 5.554474 +254.9696 29.196714 +256.9194 6.43698 +257.9264 3.4383 +258.0039 4.973055 +262.965 92.001524 +264.9806 60.156601 +273.014 2.272609 +274.9648 29.316929 +282.0162 3.361026 +282.9224 1.276148 +284.0069 0.85457 +285.0139 1.301783 +289.9755 18.47768 +316.988 7.319395 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +195.96 0.107414 +397.2255 0.936044 +448.2089 1.131342 +608.2698 0.37285 +609.2807 100 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 13.953541 +74.0601 50.629768 +77.0383 0.637072 +79.054 0.770066 +91.0542 5.464234 +93.07 4.424445 +105.0699 4.664881 +106.0653 3.485885 +107.0492 7.11876 +117.0701 4.016993 +119.0492 8.293855 +121.0648 14.74707 +122.06 2.227421 +131.0494 0.940723 +133.0649 45.603678 +134.06 5.744294 +145.0649 100 +147.0441 7.880709 +152.0705 3.687031 +161.0597 1.611667 +162.0662 7.841216 +162.0913 5.79684 +163.0754 2.504448 +164.0706 11.706466 +173.0596 6.958642 +178.0863 21.169297 +190.0862 14.53997 +208.0968 2.981271 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.0485 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +111.0203 100 +220.0427 7.695678 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 1.192964 +62.9996 2.492094 +72.0442 0.532401 +78.0105 33.300739 +80.0261 0.818315 +82.0653 0.35988 +92.0262 100 +115.9665 0.861242 +116.9504 1.419418 +118.0419 2.138645 +120.0575 23.562843 +124.016 0.679636 +125.9506 2.667435 +126.9709 0.529923 +127.9663 2.895288 +128.0259 1.373796 +136.0159 0.542429 +140.9869 0.327324 +141.982 3.600423 +146.0365 7.888431 +153.9819 96.759782 +164.048 0.446786 +182.0133 50.879716 +185.0239 0.599207 +200.0238 8.550926 +217.9899 0.523769 +233.0008 60.214017 +261.0321 78.519507 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +107.0491 8.112107 +133.0649 10.602508 +145.0653 2.650951 +159.0808 2.37923 +201.1274 47.477617 +232.1696 100 +250.1799 55.973176 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +135.0804 68.382968 +161.096 100 +185.0961 57.15761 +187.1116 53.737961 +211.1119 15.787974 +237.1282 25.251505 +251.1424 35.321682 +253.1586 96.306824 +277.1591 12.590775 +279.1747 40.724496 +280.1816 22.048014 +293.1891 21.465796 +297.1485 11.612146 +303.1754 32.030469 +321.184 36.689319 +339.1951 44.436548 +357.2063 69.237973 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +88.0759 0.174121 +114.0912 0.297898 +138.994 0.480333 +182.0371 100 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +79.0542 4.513192 +91.0542 5.756949 +93.0697 11.972314 +95.0856 12.298385 +97.0648 4.945618 +105.0699 16.750707 +107.0855 19.758875 +109.1011 6.458508 +117.0701 4.061104 +119.0857 22.283321 +121.0648 48.617146 +123.0802 4.50584 +125.06 5.12105 +128.0624 3.577383 +129.0696 3.228399 +131.0854 15.587142 +133.0649 6.175012 +133.101 5.875956 +135.0804 19.402026 +143.0855 20.265166 +145.0647 9.420509 +145.1012 6.504674 +147.0804 100 +149.0961 5.127035 +155.0856 9.161293 +157.1013 3.889604 +158.0727 5.991201 +159.0805 28.086437 +161.096 14.460511 +171.0805 38.465668 +173.096 19.156831 +175.1116 3.104263 +179.0856 4.500539 +181.1007 3.298161 +183.08 4.824388 +185.0958 16.738396 +187.0759 5.662736 +187.1117 6.298122 +191.0854 3.36211 +193.1013 4.599712 +194.1088 3.830956 +195.0804 6.755169 +196.0881 8.111777 +197.096 12.417221 +199.112 6.068487 +204.0934 6.310775 +206.1099 3.182061 +207.1171 5.141397 +208.0881 8.602338 +209.0962 14.180777 +209.1322 3.666296 +210.1037 10.727531 +211.1117 10.409838 +212.1201 5.139346 +213.127 4.808828 +219.1168 9.720762 +221.0961 7.002929 +221.1327 3.306711 +222.1038 33.191072 +223.1118 14.74623 +224.1196 8.676888 +233.0956 4.866451 +234.1033 5.184144 +235.1116 13.559583 +237.1273 18.381919 +239.1428 7.874277 +245.0959 3.896102 +246.1032 3.649197 +247.1124 5.274254 +248.1194 11.026416 +249.1276 5.531418 +261.127 6.492192 +262.135 7.300104 +263.1429 16.705566 +279.1732 5.718135 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 164 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +53.0384 0.628924 +65.0383 0.410127 +67.0542 0.412971 +71.0491 0.4398 +75.0441 0.459285 +77.0386 1.586162 +79.0542 3.008539 +80.0494 0.548622 +81.0335 2.025631 +81.0698 1.565579 +91.0541 2.41873 +93.0339 0.243105 +93.0577 0.25196 +93.0695 0.337558 +94.0414 0.441633 +94.0652 1.696701 +96.057 1.869379 +97.0648 0.340237 +101.0596 0.25972 +103.0545 0.320484 +105.045 0.481664 +105.0699 0.860603 +106.0653 0.973693 +107.0488 0.771859 +108.0569 1.268446 +108.081 0.61287 +109.028 0.600953 +109.0647 4.728031 +111.044 1.242369 +111.0803 1.279033 +113.0235 0.395418 +113.0596 0.856385 +115.0544 1.394182 +116.0621 0.353734 +117.0567 0.521491 +117.07 1.452777 +118.0651 1.400731 +119.0854 0.418717 +120.0807 1.508931 +121.0285 0.291944 +121.0648 1.263211 +122.0361 3.884339 +123.0806 0.712099 +124.0519 4.097518 +128.0468 0.348819 +129.0699 1.193551 +130.0652 2.535504 +131.0489 0.629796 +131.0729 7.587128 +131.0856 0.623945 +132.0564 0.555478 +132.0808 3.21657 +135.0441 0.701928 +135.08 0.527786 +136.0757 0.565092 +137.0231 1.481018 +137.0599 0.961857 +139.0753 12.904021 +141.0177 0.492721 +142.0652 1.945463 +143.073 8.293795 +144.0808 3.743531 +145.0653 0.480101 +145.0885 0.945359 +146.0599 1.046622 +146.0961 0.629523 +147.0677 0.950745 +147.0803 2.843583 +148.0757 2.287611 +149.0594 1.404929 +150.0908 0.310732 +151.0384 1.114632 +152.0467 15.483175 +155.0597 0.212493 +156.0413 1.115965 +156.0811 0.433487 +157.0887 0.629223 +158.0594 0.84972 +159.0678 20.336359 +160.0756 7.636333 +161.0597 0.545714 +161.0836 3.410807 +162.0912 1.428001 +164.1068 0.34698 +166.0862 0.428261 +167.0701 4.897606 +170.0604 0.398366 +172.0756 1.971438 +173.0835 3.342861 +174.0913 100 +175.0751 0.711669 +175.0944 1.452013 +176.1072 0.740939 +178.0865 0.561036 +181.0881 0.241153 +184.0365 0.361035 +184.0756 1.186573 +185.0832 1.596246 +186.0912 3.751157 +187.0992 1.367129 +188.0712 0.249987 +188.1069 3.688731 +190.0862 1.036137 +192.102 3.40658 +195.0651 84.030025 +195.9639 0.321301 +197.0833 0.953394 +198.0913 1.960607 +199.0956 2.044666 +200.107 3.555601 +201.1027 0.862884 +204.1019 1.924993 +207.1035 0.272203 +210.0912 1.621524 +211.0989 1.066772 +213.1021 0.745686 +214.1104 1.11559 +215.1181 1.029002 +222.0911 0.845984 +222.1133 0.379869 +223.0989 0.889501 +224.1067 2.730392 +224.1281 0.644821 +226.1229 1.201322 +227.1177 2.165806 +234.092 0.617434 +235.0986 0.793781 +236.1052 1.554876 +236.1281 2.075548 +238.122 2.268399 +246.0916 0.443161 +247.099 1.165037 +248.1068 2.109387 +249.1142 0.823829 +250.1216 1.430651 +251.1177 3.652852 +252.1262 0.449367 +253.1328 1.676679 +258.0922 0.333863 +259.0998 0.346724 +260.1068 1.214009 +261.114 1.876848 +262.1225 2.733924 +264.1011 0.849651 +264.1395 0.70832 +265.1332 2.896327 +266.1415 0.625028 +267.1495 0.347038 +273.1141 0.853517 +274.1222 1.374744 +276.138 2.674386 +277.1319 0.463721 +278.1165 0.373809 +288.1378 0.747339 +290.1183 0.831752 +291.1492 0.833077 +304.1332 0.824161 +305.1633 0.599471 +306.1137 0.313036 +336.1582 0.934406 +337.1908 0.414249 +350.1617 0.892214 +365.1851 2.056156 +382.1885 0.290329 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +91.0544 0.501304 +105.0335 12.753547 +147.0676 1.301423 +152.0266 0.588792 +154.0419 44.392725 +167.0131 3.359654 +172.0626 1.018298 +180.0212 3.693224 +182.0367 28.624617 +193.0885 10.997644 +204.0802 0.662877 +207.0321 0.801176 +220.0997 1.71264 +221.1073 5.412481 +222.1152 35.341704 +228.0575 31.413818 +230.0737 0.656206 +240.057 0.566364 +241.053 0.787576 +242.0603 0.554511 +243.0679 0.572075 +255.0686 1.700324 +256.0768 0.933885 +257.0842 100 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +248.1529 0.183082 +260.165 0.374281 +291.207 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +268.9451 11.192175 +280.9451 100 +286.9556 1.88006 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +113.0345 41.362852 +265.0629 100 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +59.0292 4.281128 +79.0354 2.705958 +87.0241 9.591574 +96.0079 1.209452 +107.0303 3.431099 +113.0346 100 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 201 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +53.0385 8.93511 +65.0386 3.973414 +66.0463 3.481317 +67.0542 3.173173 +71.0492 0.783681 +75.0442 0.616662 +77.0386 13.902114 +78.0464 3.147376 +79.0542 10.83203 +80.0493 1.67961 +81.0335 17.801591 +81.0699 4.11742 +82.0649 0.889415 +83.049 0.626136 +85.0283 0.638847 +91.0542 12.79448 +92.0257 3.212333 +93.0335 0.683355 +93.0572 2.001412 +93.0701 0.533231 +94.0413 5.198448 +94.0651 4.461071 +95.0491 6.297536 +96.057 9.043745 +97.0645 0.722731 +99.0443 0.889751 +101.0597 0.76043 +103.0542 4.307197 +104.0622 1.509215 +105.0334 1.78716 +105.0447 7.488739 +105.0571 1.497057 +105.0699 3.204003 +106.0413 0.896699 +106.0651 2.333832 +107.0127 4.934082 +107.0492 2.851707 +107.0728 1.079587 +108.057 6.267594 +108.0806 1.176242 +109.0284 8.431939 +109.0648 8.731832 +111.0441 2.196912 +111.0806 1.107121 +113.0598 1.605633 +115.0542 14.788924 +116.0494 1.027894 +116.0621 3.235169 +117.0573 9.672999 +117.0698 4.353166 +118.0651 4.61759 +119.049 1.387138 +119.0732 0.697487 +120.0806 1.645326 +121.0284 7.230117 +121.0648 3.136698 +122.0362 16.143732 +122.0729 0.94549 +123.0439 2.36255 +124.0519 8.764853 +128.0621 2.387045 +129.0699 2.602559 +130.0651 37.787937 +131.0729 100 +132.0444 4.280294 +132.0571 2.72213 +132.0807 5.695105 +133.0522 1.443509 +133.0647 1.059534 +134.0362 1.758856 +134.0602 1.140122 +135.0438 0.930706 +135.0804 0.951924 +136.0755 1.138543 +137.0233 21.437532 +139.0753 11.233355 +142.0651 8.321665 +143.0729 52.616415 +144.0568 1.953805 +144.0807 11.915111 +145.0522 5.73681 +145.0648 1.391579 +145.0886 3.747656 +146.06 12.890049 +146.0961 0.798761 +147.0679 4.299914 +147.0805 3.67741 +148.0756 2.664753 +149.0593 0.518724 +151.0389 16.156858 +152.0467 29.461239 +154.0651 5.029514 +155.0603 1.903454 +155.073 3.598854 +156.0807 3.664659 +157.0886 3.391313 +158.06 12.692831 +159.0678 77.261346 +160.0755 12.693917 +161.0835 2.328424 +162.0913 1.348591 +167.0735 3.640856 +168.0807 4.927924 +169.0523 0.669815 +169.0887 0.951095 +170.06 9.925522 +171.0679 2.626679 +172.0756 8.263538 +173.0835 9.514033 +174.0912 46.174776 +180.0806 3.888483 +181.0886 2.913328 +182.0599 3.065821 +182.0963 0.984294 +183.0678 3.738063 +184.0368 0.858388 +184.063 0.587963 +184.0756 6.488516 +184.0996 0.983445 +185.0836 2.94779 +186.0911 3.587485 +187.0992 0.732245 +188.1067 0.885014 +191.0727 1.039757 +192.0807 2.926394 +193.0883 2.595434 +194.0963 2.270514 +195.065 6.086995 +195.9593 0.748193 +196.0757 4.167672 +197.0714 0.756956 +197.0834 2.353866 +198.0912 3.485659 +199.0866 3.700878 +204.0808 4.442261 +205.0883 3.778723 +206.0962 1.940797 +207.1039 1.174939 +208.0757 4.238905 +208.0993 1.628055 +209.0834 1.521255 +210.0912 4.226075 +211.0863 1.144267 +211.0986 0.895021 +212.0942 1.528183 +213.1022 1.33513 +217.0885 4.090952 +218.0963 6.340919 +219.0681 0.650512 +219.1046 2.171333 +220.0755 3.842495 +220.1119 0.83565 +221.0836 2.498483 +221.1075 1.611772 +222.0914 4.966097 +222.1158 0.60322 +223.0861 1.868479 +223.0994 2.24069 +224.1067 3.385293 +225.1027 0.795228 +230.0962 3.74732 +231.1038 1.515314 +232.0755 2.905966 +233.0837 2.140542 +233.1202 0.919101 +234.0912 3.980165 +235.0862 1.396948 +235.0995 1.787811 +236.0944 5.079746 +236.1071 3.192457 +237.1028 1.360769 +237.114 0.828031 +238.1104 1.019052 +239.1179 1.443213 +242.0967 1.107614 +243.105 0.762463 +244.1115 1.465181 +245.0839 0.908442 +245.1192 1.080929 +246.0913 5.420496 +247.0992 3.170213 +248.1069 3.030194 +249.0787 0.924608 +249.1019 2.948954 +249.1149 0.423845 +250.1101 2.150687 +250.1222 0.67996 +251.1177 4.15202 +258.0913 1.849452 +259.1001 0.827992 +260.1068 3.79546 +261.1139 1.436916 +262.1223 2.927026 +264.1012 0.864388 +273.1144 0.618438 +274.1222 0.713593 +275.1185 0.574798 +278.1175 0.708441 +289.1333 0.820196 +291.1489 0.538777 +397.2235 1.257245 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +107.0852 1.222675 +135.0798 0.78512 +147.0805 3.954126 +149.0956 0.942318 +171.081 0.865788 +173.0959 1.062106 +177.0909 2.269893 +185.0962 2.157792 +235.111 0.969769 +237.1275 8.660201 +239.1427 1.508521 +253.1224 1.678819 +255.1381 0.911726 +261.1256 0.829808 +263.1428 0.803813 +267.1393 1.455279 +267.175 1.989946 +275.1438 2.30904 +277.1582 3.973686 +279.1745 7.022827 +289.1594 1.639647 +291.1742 7.71704 +295.1699 1.955013 +297.1845 2.678464 +301.1586 3.424439 +307.169 4.739221 +309.1854 10.656684 +319.1693 16.493454 +325.1791 5.857939 +327.1959 3.920725 +337.1802 25.715133 +343.1898 1.48656 +355.1904 60.911415 +373.2009 100 +393.209 15.840225 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.0485 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +89.9984 100 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +135.0803 7.793333 +161.0957 7.648771 +187.1125 3.324305 +253.1589 8.968795 +293.1528 4.909408 +303.174 5.733966 +321.1849 24.630126 +339.1956 44.502303 +357.2058 100 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 1.299133 +62.9996 5.101062 +67.0541 0.429946 +72.0444 0.748449 +78.0106 10.86263 +79.9898 0.56463 +80.026 0.484105 +82.0652 0.830739 +84.0807 0.798584 +92.0262 100 +99.9953 0.306771 +106.0051 1.588369 +109.0048 0.464639 +115.9659 0.552252 +116.9504 4.686719 +118.0055 1.133134 +118.0417 1.349087 +120.0205 1.338276 +120.0575 10.01224 +124.0159 0.978887 +125.9506 2.779478 +126.9711 0.416286 +127.9664 2.312148 +128.0259 2.248463 +136.0158 2.514626 +141.9821 3.944101 +146.0366 1.44711 +153.9819 39.775134 +171.9925 0.396909 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +233.0006 0.176297 +261.0322 100 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 1.080775 +62.9996 8.332926 +72.0444 0.56492 +78.0105 10.306829 +80.0265 0.728047 +82.0653 0.980579 +84.0807 0.582371 +92.0262 100 +97.9558 0.607632 +98.0005 0.887867 +98.9844 1.020343 +106.0053 2.640181 +109.0046 0.99224 +115.9658 0.751759 +116.9503 3.625411 +118.0055 1.107485 +118.0426 0.858005 +120.0203 0.97051 +120.0575 5.463084 +123.9713 1.018653 +124.0155 1.256085 +125.9506 1.947543 +127.9664 1.842793 +128.0262 1.762761 +136.0159 2.191207 +141.9818 2.488443 +153.9819 15.902053 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 15.921038 +74.0601 38.291124 +77.0385 1.705968 +79.0543 4.073574 +89.0386 7.94645 +91.0542 15.524476 +93.0699 10.123793 +103.0541 1.669596 +105.0338 0.737783 +105.0699 14.393965 +106.0652 13.39054 +107.0492 20.27559 +115.0542 5.484096 +116.0495 3.967858 +117.0335 3.761825 +117.0572 1.745375 +117.07 12.859523 +119.0492 11.409128 +121.0649 14.673542 +122.0601 3.102121 +131.049 1.143847 +133.0649 65.80262 +134.06 15.434962 +144.0809 0.714812 +145.0649 100 +147.0441 5.073698 +152.0708 1.275334 +155.0602 1.251564 +162.0663 10.1684 +162.0913 1.323108 +163.0755 1.172618 +164.0707 2.942496 +173.0603 1.151481 +178.0865 3.515553 +190.0871 1.356447 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 1.038424 +62.9996 3.208803 +67.0544 0.280963 +72.0444 0.544427 +78.0106 16.343621 +80.0263 0.625761 +82.0651 0.879606 +84.0808 0.591783 +92.0262 100 +106.0053 0.915148 +115.9664 0.740973 +116.9503 2.739752 +118.0055 0.592514 +118.0419 1.676901 +120.0575 17.287562 +123.9713 0.520945 +124.0157 0.738993 +125.9507 2.733662 +126.9708 0.549421 +127.9664 2.597044 +128.0259 1.896571 +136.0157 1.525744 +141.982 3.908754 +143.9613 0.260155 +146.0366 3.65899 +153.9819 76.865396 +182.0133 7.009032 +185.0243 0.214464 +200.0239 0.565989 +233.0008 4.663077 +261.0321 1.990095 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.0485 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +89.9984 100 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +59.0291 13.208794 +70.0287 27.585661 +79.0356 4.334161 +87.024 8.982835 +95.0238 3.011985 +96.008 19.463813 +113.0345 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +367.9499 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +113.0146 15.478798 +143.0048 51.790717 +163.0112 56.790076 +182.01 10.539507 +183.0175 100 +267.9903 20.712809 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +329.9593 100 +365.9346 5.288813 +398.954 19.954257 +434.9318 32.37432 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +204.9842 8.095793 +268.9461 30.781801 +295.9571 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9572 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +77.9655 100 +121.0409 8.746048 +126.0118 36.73516 +204.9841 96.305936 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +58.0287 0.19447 +91.0542 1.201224 +105.0335 2.043525 +116.0495 0.213363 +141.034 0.341499 +147.0677 0.517032 +154.0418 14.807797 +167.0135 0.826514 +172.0632 1.158677 +179.0369 1.145368 +180.0212 1.41172 +182.0368 4.628285 +193.0886 5.913709 +207.0318 0.465096 +216.0574 0.494466 +221.1071 1.094131 +222.1151 9.550026 +226.0413 0.319783 +227.0493 0.609116 +228.0574 10.148957 +230.0735 0.375798 +241.0526 1.337723 +243.0681 0.28005 +255.0683 1.294583 +256.0764 0.198363 +257.0839 20.661385 +285.0791 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +113.0145 44.612712 +143.0049 100 +163.0112 53.246692 +183.0177 39.286015 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +329.959 100 +332.9621 4.542708 +350.9872 0.315893 +365.9357 0.325576 +398.9541 73.06204 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +249.9356 0.926139 +317.9702 2.150812 +329.959 100 +332.9625 2.917426 +365.9366 5.586281 +398.954 21.001095 +434.9304 31.11276 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +163.0112 11.106287 +170.0094 13.942457 +182.0093 13.79372 +183.0174 100 +243.9886 14.347472 +249.9581 40.14594 +267.9889 16.314531 +277.9523 11.114389 +281.9918 8.280359 +329.9416 5.268931 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +95.0854 7.714988 +97.0648 4.146883 +107.0855 14.236631 +109.1015 3.415912 +119.0855 7.646305 +121.0648 10.424641 +121.1011 4.314585 +123.0806 7.238297 +125.0599 7.355212 +131.0852 4.776448 +133.1009 3.650252 +135.0805 14.705993 +147.0804 65.790263 +149.096 20.587674 +153.091 9.994649 +159.0805 16.946625 +161.0962 15.341693 +167.1071 7.464287 +171.0804 33.385541 +173.0959 27.193509 +177.0914 11.885049 +185.0962 20.356061 +187.0751 10.729028 +187.112 9.632657 +197.096 8.362107 +199.1127 6.558967 +209.0966 3.966057 +211.1115 20.252099 +213.1273 15.494057 +215.1063 7.079628 +221.0969 5.580703 +223.1115 20.402929 +225.1271 11.514025 +227.143 9.502619 +235.1116 15.550128 +237.1273 100 +239.1071 4.825532 +239.1429 33.079451 +241.1224 14.766495 +249.1269 8.102373 +251.1419 5.83754 +253.1219 15.561377 +253.1583 8.980084 +255.138 13.266548 +261.1269 7.577452 +263.1429 13.007666 +265.1581 4.376962 +267.1378 12.279592 +267.1744 8.366027 +275.143 13.460155 +277.1586 41.12848 +278.1667 12.870982 +279.1742 77.524141 +281.1541 3.428183 +281.1904 5.675121 +289.159 16.341261 +291.1743 53.559584 +295.1687 16.418295 +297.1847 11.248666 +301.1588 18.730507 +307.1688 19.427222 +309.1848 27.843185 +319.1694 48.898687 +325.1807 9.933635 +327.1961 7.343623 +337.18 55.917812 +355.1904 80.695658 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +82.9611 8.413799 +122.0037 11.859499 +148.0073 11.158209 +218.01 19.16982 +243.9897 100 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +154.9889 0.165123 +181.999 0.830634 +227.9586 0.676822 +239.9586 1.183603 +246.0038 3.246683 +259.0117 3.322285 +263.973 0.160078 +264.9806 3.0923 +267.9774 1.941283 +273.014 0.243938 +284.0069 2.942401 +285.0147 6.138293 +289.9755 0.395352 +292.9732 1.297685 +298.9416 0.51943 +315.98 2.732831 +316.9867 100 +318.9758 1.821772 +319.9834 41.452015 +325.9174 0.162237 +331.9497 0.433056 +333.9769 0.280754 +335.9368 21.627472 +337.9558 0.441576 +343.9605 1.929044 +345.9706 0.885532 +350.9482 2.457378 +351.9556 17.664598 +357.9629 1.132462 +364.9682 1.145494 +365.9757 7.26349 +380.9383 0.949816 +384.9738 0.639496 +385.9822 9.306033 +400.9449 0.729761 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +149.0139 2.174713 +161.096 8.983915 +187.1119 3.496376 +251.1431 4.650398 +253.158 5.125779 +279.173 4.676993 +281.1898 2.749706 +293.1533 5.838731 +321.1848 18.002854 +339.1956 33.525749 +357.2059 100 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +93.0699 13.788945 +95.0488 3.505422 +95.0855 12.588028 +97.0646 4.330953 +105.0699 5.926474 +107.0855 28.752887 +109.1011 5.915014 +119.0855 17.577713 +121.0649 27.330689 +121.101 13.671692 +123.0807 7.280261 +125.0594 6.678833 +131.0854 12.627524 +133.0651 8.974522 +133.1013 5.444768 +135.0804 27.878339 +137.0961 5.919245 +143.0857 5.693203 +145.065 8.491404 +145.1009 5.223838 +147.0804 100 +149.0961 14.873667 +153.0908 6.377325 +159.0803 24.949132 +161.0962 17.52182 +171.0804 42.520674 +173.096 29.301243 +175.1116 3.156132 +177.0912 5.142379 +183.0801 4.001411 +185.0961 20.173499 +187.075 9.714714 +187.1118 10.877722 +193.1012 4.360751 +196.089 4.536366 +197.0961 18.486996 +199.1112 7.462047 +209.0961 10.933792 +209.132 6.890593 +210.1038 3.907432 +211.1117 22.259896 +212.119 4.719386 +213.1272 14.853566 +215.1062 5.265097 +219.1167 10.694173 +221.0957 9.303535 +222.1037 17.688971 +223.1114 26.977872 +224.1189 7.702019 +225.1272 10.680772 +227.1424 9.819272 +234.1034 4.027682 +235.1116 16.317905 +237.1272 63.56731 +239.1429 23.802169 +241.1225 10.208234 +248.1198 3.463634 +249.1273 11.529578 +251.1436 8.273296 +253.1224 9.117341 +253.1579 6.955832 +255.1382 6.856564 +261.1275 10.457022 +262.1344 10.844397 +263.1428 27.933351 +274.1364 4.221634 +275.1413 5.355373 +276.15 7.964031 +277.1585 21.65882 +278.1664 18.611655 +279.1743 29.198801 +286.1349 4.153222 +289.1584 10.591554 +291.1743 14.290928 +301.1583 4.888654 +307.1699 6.581504 +319.1697 9.676276 +393.2085 5.058979 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +87.0007 0.244272 +96.9855 0.225013 +181.9998 0.377775 +262.9645 0.221814 +264.9814 0.581965 +284.0061 0.240605 +285.0141 0.406503 +315.9794 0.245206 +316.9868 11.491371 +319.9839 2.734613 +335.9362 1.520337 +351.9554 2.720276 +365.9746 0.216539 +385.9815 0.850191 +420.9506 100 +421.9542 0.804133 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +87.0008 1.677905 +97.9932 23.657095 +165.9792 6.815701 +191.9823 13.674453 +200.9477 9.629447 +201.993 24.399447 +207.952 4.1504 +212.9479 6.785514 +217.9636 7.332566 +220.001 6.076171 +221.0091 7.138577 +226.9884 15.984066 +227.9587 21.53878 +228.9666 3.008521 +230.9928 7.041255 +233.0088 3.30915 +236.9631 2.503011 +237.9696 100 +238.9505 6.572298 +239.9598 5.30245 +242.959 7.562385 +246.0042 6.309862 +247.9538 24.463104 +254.9696 10.121964 +256.92 10.667047 +258.0043 2.297341 +262.9649 68.576163 +264.9802 22.242347 +274.9649 5.814589 +325.917 2.290976 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +107.0857 13.383782 +121.0647 37.787609 +135.0804 60.944491 +159.0806 19.438181 +161.0959 100 +173.0957 7.888663 +175.111 12.40718 +185.0962 69.399518 +187.112 46.609489 +211.1111 42.234703 +213.1275 9.173091 +237.1272 19.975032 +251.1442 22.674041 +253.1582 52.422468 +265.1576 13.537842 +279.173 11.406377 +280.1822 23.64415 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +67.0542 1.612827 +70.0652 14.117482 +72.0805 1.174097 +79.054 2.009521 +80.0494 1.813341 +91.0546 1.451375 +93.0695 1.323183 +94.0651 4.324111 +95.0855 8.237242 +96.0808 8.945748 +105.07 6.253572 +106.041 1.079709 +107.0491 1.430395 +107.0734 1.645695 +108.0807 1.313032 +110.0963 1.82283 +117.0694 1.679369 +121.0646 5.543271 +122.0965 10.506076 +123.044 1.702559 +124.0521 5.123424 +126.128 1.506755 +131.0493 1.976078 +133.0643 2.2151 +134.0731 1.245382 +136.052 16.620193 +137.0598 12.507747 +138.0676 24.998111 +139.0753 6.509843 +145.0644 1.79777 +146.0727 12.114591 +147.0807 2.080929 +149.0598 1.117416 +149.0965 1.110297 +150.0675 10.876898 +151.0754 100 +153.1382 1.384429 +159.0806 2.653178 +160.0752 1.419765 +160.0882 3.777299 +162.0678 3.093472 +163.0757 1.64934 +164.083 5.405266 +165.0911 55.287885 +174.0912 3.363916 +176.0705 2.724576 +176.0838 2.136019 +177.0911 49.381691 +179.1066 3.006584 +186.0909 4.031107 +187.0993 8.415926 +188.0706 3.01608 +190.0871 3.643274 +191.1064 9.676987 +192.1145 6.600758 +201.091 2.230208 +202.0863 19.712402 +203.0942 8.553479 +212.1191 2.29396 +214.1231 2.547907 +216.1028 1.788075 +217.1095 7.593456 +218.1176 12.487434 +220.1325 2.161359 +230.1165 3.340613 +233.1285 22.482577 +233.1547 1.603536 +244.1338 3.079998 +245.1413 2.774004 +247.144 6.529936 +248.1517 7.170034 + +# SampleName = Fipronil-desulfinyl +# InChI = InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2 +# InChIKey = JWKXVHLIRTVXLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04480799998418661 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9644 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000000010010000000001010110011001000000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +350.9873 100 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +97.9932 23.095848 +200.9477 9.052344 +201.993 30.963508 +203.9822 11.847143 +212.9483 7.909274 +217.9631 6.400219 +220.0012 3.43226 +221.0085 9.263155 +226.9884 16.510121 +227.9585 21.315164 +228.9665 4.88583 +230.9926 6.427809 +237.9696 100 +238.9507 8.306963 +242.9589 7.272422 +246.0042 9.232974 +247.9541 23.340193 +254.9696 11.353728 +256.9192 6.708737 +262.9649 77.053686 +264.9807 23.648101 +274.9642 13.220078 +289.9758 3.517621 +316.9878 3.40528 +325.9139 3.469758 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01580800000056115 +# MSLevel = MS2 +# IonizedPrecursorMass = 418.9365 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +170.0096 48.982654 +313.9637 100 + +# SampleName = Fipronil-desulfinyl +# InChI = InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2 +# InChIKey = JWKXVHLIRTVXLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04480799998418661 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9644 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000000010010000000001010110011001000000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +350.9876 100 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +88.0757 0.494937 +114.0913 1.564136 +138.9945 5.560043 +182.0369 100 +269.1056 3.628951 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 24.286632 +74.0601 40.089288 +77.0385 9.136073 +79.0542 18.736533 +89.0386 42.950597 +91.0542 54.711552 +93.0699 13.269306 +103.0542 5.120932 +105.0699 33.980995 +106.0651 29.064801 +107.0491 67.913466 +115.0541 33.223627 +116.0494 11.628107 +117.0334 11.241803 +117.0575 3.900967 +117.0698 31.398928 +119.0491 11.253318 +121.0648 10.265231 +122.0597 3.771264 +131.0489 3.717757 +133.0648 72.637064 +134.0599 20.923781 +144.0564 5.115272 +145.0648 100 +147.0441 3.255015 +155.0607 5.771093 +162.0661 5.377484 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 1.303975 +74.0601 15.445471 +133.0648 0.767047 +145.0648 4.08953 +147.0442 0.205073 +152.0704 0.384036 +161.0598 0.295291 +162.0914 2.730112 +163.0749 0.184508 +164.0708 1.030288 +173.0599 2.124904 +178.0863 5.927031 +180.1019 1.566459 +190.0863 22.867441 +208.0969 16.759351 +225.1237 100 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +88.0758 0.804257 +110.9991 0.435979 +114.0913 1.116761 +138.9944 1.7319 +182.0369 100 +269.1051 87.398748 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +88.0757 0.52991 +114.0914 1.524803 +138.9945 6.137213 +182.0369 100 +269.1053 4.208422 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +70.0653 0.411288 +86.9996 0.47577 +88.0757 0.29193 +110.9998 0.860584 +114.0916 1.909073 +129.0105 0.399121 +138.9947 100 +182.0371 46.969265 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +58.0286 1.54229 +91.0542 12.525479 +104.0495 1.549197 +105.0335 6.334284 +116.0496 4.010961 +117.0573 3.911902 +118.065 2.513995 +119.0726 0.756298 +125.0152 2.739879 +138.9947 1.063027 +140.0263 1.751407 +141.0342 3.524539 +143.0598 1.377879 +144.0439 0.766717 +144.0685 1.124481 +147.0678 4.485092 +150.0103 2.6977 +152.0263 3.615939 +154.0418 100 +165.0213 1.082109 +167.0132 7.821044 +172.0631 14.403131 +179.037 11.294877 +180.0211 8.7793 +182.0366 9.431483 +192.0813 1.398119 +193.0886 81.002028 +194.097 1.690995 +204.0809 2.0416 +205.0888 2.426686 +206.0837 1.552343 +207.0319 1.035146 +207.0922 2.673562 +216.0574 6.76917 +221.0836 1.442536 +221.1072 7.43401 +222.1152 68.472594 +226.0412 2.031143 +227.0496 10.088779 +228.0574 52.597251 +230.073 4.849995 +240.0569 2.800908 +241.0528 18.837979 +242.0612 3.878734 +255.0682 12.297511 +257.084 43.060361 +285.0785 61.287545 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +182.0366 3.747628 +269.1054 100 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +58.0399 0.196142 +151.019 0.334155 +158.9761 0.571127 +165.0216 0.580959 +166.0294 1.002325 +171.9716 0.75705 +173.9865 0.437892 +183.9713 0.436572 +185.987 0.961362 +186.9824 1.225666 +193.0401 0.306047 +210.9825 2.184925 +211.9767 0.208095 +213.9937 0.351681 +220.0384 0.996074 +229.0035 0.468334 +256.0154 100 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +70.0651 0.128605 +88.0758 0.416092 +110.9993 0.25207 +114.0914 2.399784 +138.9947 52.1084 +182.037 100 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +50.0151 0.148079 +70.0652 0.773508 +75.0229 0.103122 +79.0178 0.255013 +84.0808 0.191876 +86.9997 1.944378 +88.0757 0.198221 +93.0335 0.298133 +110.9996 2.107729 +114.0914 0.850515 +129.0102 1.227205 +138.9947 100 +139.0058 24.12286 +182.0368 11.493901 + +# SampleName = D617 +# InChI = InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 +# InChIKey = WLOBUUJURNEQCL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2067 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000100010001001000000100010001001110110100010001100000000001001111001111111011111111111000000000000000000000000000 +96.0804 0.229194 +122.0966 1.321806 +136.052 0.556749 +151.0755 4.088414 +153.1387 0.463751 +163.0757 0.609091 +165.091 0.980702 +175.0755 0.876773 +177.0912 4.902867 +203.1059 0.234297 +215.1062 0.493025 +218.1177 1.854466 +219.1384 0.519269 +231.1382 0.417803 +232.1339 0.549682 +233.1286 1.418333 +233.1536 3.533502 +243.1382 5.042545 +245.1416 0.924524 +247.1449 1.651726 +248.1523 100 +249.1599 2.432724 +260.1649 90.695904 +264.1959 1.947325 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +107.0491 0.421303 +201.1273 1.164325 +232.1696 34.110293 +250.1804 100 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +58.0287 1.914116 +91.0542 12.958622 +104.0495 1.64931 +105.0335 4.912916 +116.0494 2.885729 +117.0574 3.149043 +118.0651 1.972461 +119.073 0.953169 +125.0154 2.323071 +138.9944 1.108968 +140.0264 1.879547 +141.034 2.666697 +143.0605 0.656969 +144.0442 0.651159 +144.0677 1.198929 +147.0678 4.683504 +150.0105 3.065303 +152.0259 2.564228 +154.0418 100 +165.0213 1.348474 +167.0132 8.407489 +172.0631 12.345301 +179.037 10.655232 +180.0211 10.235675 +180.0799 1.434849 +181.088 0.696839 +182.0366 10.540796 +191.0732 1.293494 +193.0886 79.416499 +194.0964 2.137179 +204.0808 2.693774 +205.0887 1.610328 +206.0842 1.131442 +207.0314 1.433674 +207.0918 2.378051 +216.0574 6.412332 +220.099 1.910942 +221.0835 1.74743 +221.1071 6.657457 +222.1151 65.83989 +226.0417 2.877285 +227.0495 7.264746 +228.0574 51.549968 +230.0732 3.873054 +240.0576 2.038964 +241.0526 19.323687 +242.0605 5.31968 +243.0682 0.993135 +255.0683 14.145393 +256.0763 0.930282 +257.0839 41.692107 +269.0482 0.899491 +285.0786 56.549576 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +256.0154 100 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +151.0182 0.338767 +156.9607 0.197133 +158.9763 0.536303 +165.0214 0.694171 +166.0292 1.108246 +171.9716 0.826853 +173.9873 0.5573 +183.9714 0.372856 +185.9871 0.901616 +186.9825 0.941266 +193.0406 0.188605 +196.9661 0.123185 +210.9824 1.976187 +211.9767 0.126854 +213.9938 0.207026 +220.0386 0.951159 +221.0459 0.196233 +229.0042 0.421583 +256.0154 100 + +# SampleName = Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +# InChIKey = VHRSUDSXCMQTMA-PJHHCJLFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2166 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +91.0541 100 +93.0698 27.843062 +105.0698 54.386145 +107.0854 19.092805 +115.0541 44.305062 +117.0698 38.671818 +121.0647 74.272158 +129.0699 24.445489 +135.0803 32.086724 +142.0783 23.728664 +146.0727 48.863069 +158.0725 28.175035 +181.0641 22.719528 +185.0961 41.625782 +195.08 35.271306 +223.111 26.033373 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +122.9997 2.44856 +138.0108 1.912079 +150.0104 3.355718 +151.0184 7.615883 +156.9607 1.663839 +158.9763 19.798025 +165.0214 18.989471 +166.0293 31.622669 +171.9715 10.075752 +173.9872 15.440097 +179.0246 3.360578 +183.9716 8.410044 +185.9872 40.89669 +186.9825 18.689266 +193.0402 14.914551 +210.9824 51.797446 +211.9781 1.835252 +213.9933 12.212985 +220.0384 47.95338 +221.0462 12.636188 +229.0043 7.910948 +238.9883 1.772538 +256.015 100 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +397.2131 0.504824 +448.2025 0.186973 +608.2699 0.468007 +609.2808 100 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +70.0652 0.157424 +94.0653 0.337188 +106.0646 0.201797 +111.0441 0.438694 +131.0856 0.208239 +132.0808 0.213684 +135.0439 0.171789 +148.0754 0.894509 +160.0754 0.834644 +162.0912 0.677986 +167.07 0.207572 +174.0912 40.481339 +175.0749 0.23779 +175.0949 0.30849 +176.1068 0.816708 +178.0862 0.452625 +186.0913 0.491426 +188.1069 1.619724 +190.0865 0.404251 +192.1018 4.458538 +195.0651 100 +195.9643 0.21302 +196.0686 0.385239 +200.1067 2.011347 +201.1016 0.203035 +204.1017 1.354762 +207.101 0.277007 +212.1072 0.390031 +214.1103 0.408287 +215.1176 2.210893 +222.1122 0.702952 +224.1279 7.062198 +227.1181 0.336274 +228.1258 0.397463 +229.1336 0.556155 +236.1279 12.770077 +238.1221 0.389106 +242.1394 0.23372 +253.1337 0.427161 +254.1388 0.544475 +276.1375 0.35739 +281.165 0.432486 +290.1164 0.372806 +304.1322 0.408854 +305.1648 0.301694 +316.1327 0.351983 +322.1433 1.209619 +333.1598 0.939789 +334.1425 0.445201 +336.1589 3.651644 +337.1916 0.276261 +348.1588 1.782487 +354.1697 0.950091 +365.1854 13.561757 +366.1687 0.495091 +368.1493 1.394319 +368.1851 4.36357 +379.2005 0.198088 +380.1848 1.787454 +386.1955 0.203306 +397.2119 86.652707 +402.1548 0.287804 +404.1701 0.420902 +413.2067 1.031436 +416.1699 0.209085 +434.1799 1.37343 +436.1959 4.69365 +448.1961 20.814663 +449.1999 0.400725 +577.2539 3.43588 +591.2685 0.220029 +592.252 0.415433 +609.2801 53.462687 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 1.463416 +62.9996 3.204207 +67.0542 0.319659 +78.0106 34.303553 +80.026 1.134466 +82.065 0.668428 +84.0806 0.440706 +92.0262 100 +115.9661 0.711263 +116.9504 1.640362 +118.0052 1.060524 +118.0422 2.754327 +120.0575 24.575768 +124.0166 0.490002 +125.9506 3.051876 +126.9715 0.669081 +127.9663 3.51883 +128.0265 1.485292 +141.9821 3.589843 +146.0366 8.493662 +153.9819 99.199722 +155.9969 0.447418 +164.0479 0.396652 +164.9867 0.684406 +182.0133 52.481917 +199.0407 0.689737 +200.0238 8.820617 +217.9908 0.516095 +233.0009 64.532346 +261.0322 83.546193 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +70.0651 0.287003 +71.049 0.22799 +79.0544 0.291021 +91.0541 0.406646 +93.07 0.2409 +94.0651 0.806705 +97.0647 0.210211 +103.0538 0.170245 +105.0701 0.190713 +106.0654 0.404959 +108.0805 0.188573 +109.0648 0.739549 +111.0441 1.257526 +117.0701 0.329493 +118.0656 0.391704 +120.081 0.721704 +121.0652 0.26329 +122.0359 0.227075 +123.0804 0.581832 +124.0521 0.442825 +129.0697 0.239799 +131.0728 0.491818 +131.0854 0.580219 +132.0808 1.14558 +135.0444 0.20233 +136.076 0.19846 +137.0595 0.364962 +139.0754 1.622736 +143.0734 0.462057 +144.0808 1.111902 +145.0885 0.21922 +147.0803 0.88743 +148.0759 1.860286 +149.0597 0.649922 +152.0466 1.508658 +159.0678 1.883657 +160.0756 3.817448 +161.0835 1.309125 +162.0914 1.303282 +164.1069 0.353519 +167.0703 1.134467 +172.0754 0.904499 +173.084 0.479724 +174.0915 79.914035 +175.0752 0.846787 +176.1071 0.762197 +178.0863 0.492836 +179.0699 0.318043 +181.0861 0.29563 +184.0755 0.253951 +186.0911 1.643669 +187.0994 0.562419 +188.1071 3.010905 +189.1021 0.183426 +190.0863 0.959859 +192.102 7.062822 +195.0653 100 +198.0911 0.773916 +200.1069 4.346474 +201.1017 0.668293 +204.1019 2.365494 +206.1182 0.322002 +207.101 0.323852 +210.092 0.532228 +210.1147 0.244399 +211.0988 0.239735 +212.1069 1.030508 +214.1104 1.001789 +215.1178 1.347581 +222.1129 0.50207 +224.1065 0.699679 +224.1283 3.185527 +226.1225 0.662355 +227.1176 1.235285 +228.1257 0.350309 +229.1339 0.299608 +236.1051 0.510517 +236.1281 9.288304 +238.1227 1.679405 +248.1066 0.374567 +250.1226 0.792062 +251.1178 0.619639 +252.1372 0.496309 +253.1339 1.15593 +254.1383 0.296209 +261.1155 0.463216 +262.1225 1.082474 +265.1332 1.089727 +266.1405 0.537753 +273.1151 0.212478 +274.1236 0.493084 +275.1314 0.24992 +276.1384 2.021772 +277.146 0.412207 +288.1385 1.204167 +289.1106 0.166491 +289.1451 0.604003 +290.1172 0.597067 +291.1476 0.306929 +294.1476 0.224509 +296.1281 0.31083 +304.1329 1.49428 +305.1637 0.817511 +308.1647 0.350467 +316.1332 0.380507 +322.144 0.926692 +333.1591 0.778139 +336.1595 3.606805 +337.19 0.567928 +348.159 1.343186 +350.1622 0.618891 +354.1708 0.324155 +365.1856 8.462607 +368.1851 0.932045 +380.184 0.298732 +381.1817 0.253823 +382.1877 0.372688 +396.1982 0.375391 +397.2127 7.191808 +413.2077 0.216353 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +111.0437 0.306708 +123.0802 0.258394 +148.0757 1.114996 +160.0758 0.983961 +167.0699 0.241152 +174.0913 40.832879 +175.0761 0.422215 +175.0954 0.57988 +176.1071 1.01574 +178.0859 0.416816 +186.0913 0.364111 +188.1067 1.871107 +190.086 0.459391 +192.102 5.071736 +195.0652 100 +196.0686 1.598973 +199.0969 0.205443 +200.1067 1.399665 +204.1018 1.588057 +207.1016 0.488459 +212.106 0.451652 +214.111 0.274699 +215.1181 2.511014 +222.1124 0.740091 +224.128 6.822192 +227.1171 0.351154 +228.1249 0.404582 +229.1334 0.767224 +236.1279 12.835568 +238.1235 0.489793 +253.1326 0.245087 +254.1386 0.582183 +288.1376 0.522756 +290.1188 0.339909 +305.1631 0.290472 +316.1334 0.397086 +322.1433 1.089545 +333.1599 1.166433 +334.1424 0.33657 +336.1587 3.267292 +348.1589 2.055926 +354.1703 0.917032 +365.1854 14.174727 +366.188 0.516069 +368.1844 4.272631 +380.1851 1.725786 +397.2118 88.136667 +413.2072 1.1596 +422.1807 0.234532 +434.1812 1.383909 +436.1961 5.07388 +448.1965 19.518868 +449.2006 0.925552 +577.2537 3.71547 +609.2802 50.002347 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 226 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +53.0385 3.569231 +65.0386 1.985081 +66.0464 1.499736 +67.0542 1.434191 +70.0651 0.43226 +71.049 0.711752 +75.044 0.820207 +77.0386 8.022593 +78.0463 1.251625 +79.0542 10.467485 +80.0494 1.138 +81.0334 11.527467 +81.0698 4.797263 +82.065 0.441861 +83.0491 0.58245 +85.0284 0.508376 +91.0542 8.42692 +92.0255 1.160674 +92.0495 0.414642 +93.0336 0.665294 +93.0572 1.062382 +93.0699 0.642211 +94.0413 2.480627 +94.0651 3.375507 +95.049 3.134967 +96.0569 7.180734 +97.0647 1.238922 +99.0439 0.672431 +101.0597 0.770263 +103.0541 2.175473 +105.0334 1.160993 +105.0447 3.087372 +105.0697 2.967644 +106.0412 0.990581 +106.065 1.853238 +107.0127 1.206009 +107.0491 2.239141 +107.0729 0.610128 +108.0569 4.338767 +108.0806 1.206392 +109.0283 2.814595 +109.0647 11.197712 +111.044 2.521059 +111.0803 2.060737 +113.0232 0.518232 +113.0597 2.07999 +115.0541 6.83599 +116.062 2.082492 +117.0572 2.388565 +117.0698 2.511867 +118.065 3.27664 +119.0489 0.680014 +119.0729 0.598332 +119.0859 0.613141 +120.0807 2.181027 +121.0283 2.541933 +121.0647 2.984688 +122.0362 11.348335 +122.0726 0.742814 +123.0439 0.976103 +123.0805 0.823641 +124.0518 11.279611 +128.0622 0.882828 +129.0699 1.686924 +130.065 14.77588 +131.0729 48.463872 +132.0444 1.045836 +132.0568 1.589461 +132.0807 5.358443 +133.0522 1.041163 +133.0646 1.078315 +134.0361 1.15083 +134.0601 0.704961 +135.0438 0.78995 +135.0803 0.925189 +136.0755 1.291087 +137.0232 9.682477 +137.0592 0.986929 +139.0752 23.711993 +141.0186 0.471021 +142.065 5.094233 +143.0729 36.780956 +144.0568 1.663713 +144.0806 8.721477 +145.052 2.015747 +145.0645 0.685619 +145.0883 2.692378 +146.0599 6.221547 +146.0965 2.046234 +147.0676 3.636781 +147.0803 5.48172 +148.0755 3.717774 +149.0596 2.442415 +151.0388 6.89233 +152.0467 40.459204 +154.0656 1.412449 +155.0601 1.194289 +155.0728 1.583116 +156.0413 0.912077 +156.0806 1.888538 +157.0887 2.146275 +158.06 5.610359 +158.0962 0.591361 +159.0678 67.63168 +160.0755 15.257573 +161.0596 0.574573 +161.0834 5.325185 +162.0911 1.864191 +164.1065 0.555231 +167.0697 4.07411 +168.0806 1.512209 +169.0885 1.242637 +170.06 4.063488 +171.0678 1.040027 +172.0756 5.242558 +173.0834 9.592011 +174.0912 100 +175.0948 0.967703 +180.0801 0.780183 +181.0887 1.546961 +182.0598 1.253336 +183.0676 1.420364 +184.0365 1.061654 +184.064 0.439091 +184.0755 5.046906 +185.0833 3.519453 +186.0912 6.993418 +187.099 2.035702 +188.0698 0.501252 +188.1067 2.372504 +192.0812 0.677882 +192.1017 1.076974 +193.0882 1.325992 +194.0965 1.084175 +195.065 40.549261 +195.9646 0.35594 +196.0753 2.348426 +197.0711 0.482524 +197.0834 1.997592 +198.0914 3.558379 +199.0865 4.127807 +199.0988 0.881871 +200.1068 2.484048 +201.1021 0.815547 +204.0808 1.398393 +204.1018 0.579437 +205.0882 1.296794 +206.0965 1.463491 +207.1041 0.984389 +208.0751 1.681689 +208.0993 0.366051 +209.083 1.641193 +210.0913 4.204051 +210.1145 0.412497 +211.0859 0.565202 +211.0989 1.610016 +212.0943 1.233189 +212.1066 1.216963 +213.102 1.023941 +214.11 0.528676 +215.1183 0.502312 +217.0886 1.135153 +218.0964 1.349291 +219.0677 0.446049 +219.1041 0.976027 +220.0759 1.465444 +221.0831 1.364931 +221.1072 0.72863 +222.0913 3.265648 +222.1152 0.596915 +223.0859 0.619346 +223.099 1.853697 +224.1068 5.277386 +225.1027 0.899949 +226.1218 0.442793 +227.1175 2.085671 +230.0962 1.167019 +231.1042 1.458231 +232.0752 0.990517 +233.084 1.365837 +234.0914 3.222305 +235.0861 0.617827 +235.0986 2.053499 +236.0947 2.104911 +236.1067 3.203767 +237.102 1.984085 +237.1144 1.198234 +238.1097 0.971277 +238.1223 1.650181 +239.1176 1.929762 +242.0959 0.62707 +243.104 0.527552 +244.112 0.938364 +245.1195 0.704118 +246.0911 3.735098 +247.0991 2.601733 +248.1069 4.675939 +249.079 0.788903 +249.102 2.282727 +249.1146 1.034116 +250.0873 0.729422 +250.1097 2.081675 +250.1226 1.734097 +251.1177 6.917187 +253.1334 1.781526 +258.0912 1.503706 +259.0988 1.046806 +260.1069 3.682831 +261.1145 2.864718 +262.1223 4.181402 +264.1021 1.268617 +264.1252 0.740503 +265.1335 2.664686 +272.1067 1.18525 +273.1141 1.206136 +274.0851 0.747104 +274.1221 2.039774 +275.1175 0.879879 +276.1015 0.667324 +276.1375 1.179224 +278.1177 0.573334 +288.1384 0.628627 +289.1085 0.619397 +289.1324 0.689296 +291.1496 0.598893 +448.2091 0.60589 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 1.501835 +62.9996 3.921708 +67.0541 0.390421 +72.0445 0.672758 +78.0106 16.967158 +80.0262 0.592356 +82.0651 1.087612 +84.0807 1.025266 +92.0262 100 +99.995 0.327871 +106.0054 1.174333 +115.9663 1.010062 +116.9504 3.31311 +118.0052 0.727227 +118.0418 1.722592 +120.0208 0.915452 +120.0575 16.447649 +123.9713 0.481584 +124.0156 0.72709 +125.9506 3.140441 +126.971 0.572476 +127.9664 2.584777 +128.0259 2.037942 +136.016 1.712101 +141.982 4.085289 +146.0366 4.365805 +153.9819 75.728206 +155.9973 0.735792 +164.0477 0.36418 +171.9924 0.386841 +182.0132 7.025056 +233.001 4.600407 +261.0319 1.927492 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +59.0292 1.455417 +70.0288 0.822769 +79.0353 0.889017 +87.0241 5.393025 +107.0302 2.988525 +113.0346 100 +135.0253 1.821395 +162.9939 0.733826 +265.063 10.116634 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +117.0572 0.118469 +152.062 0.35403 +153.0699 0.166534 +165.0699 1.451929 +167.0729 8.40632 +179.073 0.693595 +180.0808 100 +181.0885 1.474177 +182.0964 17.234212 +191.073 0.175625 +192.0807 0.399133 +193.0885 1.249096 +195.0677 0.120301 +208.0758 0.248789 +210.0915 1.974678 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +367.9503 69.22171 +436.9447 100 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +79.0543 5.207473 +81.0699 8.200882 +107.0492 93.598466 +119.0493 1.843542 +121.0647 4.973085 +133.0649 100 +138.1279 2.570456 +145.0649 27.977029 +150.0916 5.143043 +159.0805 32.732659 +173.0962 5.143211 +201.1275 96.854945 +232.1698 28.11492 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +254.9684 8.644118 +289.9765 14.489312 +367.9502 100 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.0803 0.570497 +210.0917 1.12034 +236.0707 1.708443 +253.0972 100 +254.0805 0.30828 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +121.0648 9.775034 +124.1123 0.699399 +147.0805 4.798567 +159.0803 1.215978 +173.0965 0.844389 +201.1273 0.829004 +203.1432 6.269806 +215.1433 100 +232.1697 66.452664 +250.1802 31.017634 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.0808 65.85842 +181.0884 0.427951 +182.0964 6.85304 +192.081 0.628778 +208.0758 10.545432 +210.0914 100 +236.0707 82.56602 +253.0972 12.096684 +254.0811 36.400747 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +165.0698 0.793874 +167.073 2.429483 +179.0721 0.217031 +180.0808 100 +181.0886 3.790664 +182.0964 32.151486 +192.0809 0.619628 +193.0888 0.565047 +208.0756 0.74313 +209.0829 0.12038 +210.0914 14.290873 +236.071 0.147289 +253.1076 0.177166 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +121.0646 0.524124 +124.1121 0.115007 +203.1431 1.436501 +215.1433 25.947884 +232.1698 100 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +117.0575 0.229991 +128.0491 0.260669 +151.0545 0.181018 +152.062 2.587169 +153.0699 0.769904 +154.0651 0.299975 +165.07 2.087413 +166.0649 0.179635 +167.073 14.163708 +169.0647 0.130958 +178.0651 0.867233 +179.0731 3.929287 +180.0808 100 +181.0888 0.7921 +182.0964 5.960897 +191.0731 0.375439 +192.0809 0.42835 +193.0886 1.640623 +208.0766 0.169562 +253.105 0.513349 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.0806 4.135983 +182.0966 0.406793 +208.0757 1.015718 +210.0913 18.37144 +236.0706 29.848162 +253.0971 100 +254.0811 10.189371 +271.1077 3.960781 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.0809 100 +181.0888 3.691308 +182.0965 25.119018 +192.0811 0.685211 +193.0894 0.196573 +208.0759 3.637937 +210.0914 58.007182 +236.0709 6.530554 +254.0814 2.797056 + +# SampleName = 3,5,6-Trichloro-2-pyridinol +# InChI = InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) +# InChIKey = WCYYAQFQZQEUEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020723999995198028 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.9129 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000010000010000100010010010001000100001100000010010100011000001000001100011111000000000000000000000000000 +195.9128 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +170.0101 5.567931 +249.9588 32.329974 +277.9536 13.489754 +281.993 4.327719 +317.9689 40.976339 +329.9592 100 +365.9377 3.375037 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +153.1031 1.398872 +261.0992 0.618498 +289.1311 100 + +# SampleName = 3,5,6-Trichloro-2-pyridinol +# InChI = InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) +# InChIKey = WCYYAQFQZQEUEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020723999995198028 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.9129 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000010000010000100010010010001000100001100000010010100011000001000001100011111000000000000000000000000000 +195.913 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +113.0145 22.651261 +143.0047 53.429712 +163.0111 64.598091 +183.0173 100 +243.9892 12.539369 +267.9867 22.568878 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +170.0091 4.598374 +233.9803 1.602917 +243.9888 1.598388 +249.9583 30.581019 +277.9533 13.343575 +281.9922 3.636659 +317.9687 36.366868 +329.959 100 +365.935 3.907556 +434.9324 1.876345 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +82.961 9.721051 +218.0102 47.035042 +243.9898 100 +246.0164 20.87911 +261.9876 7.291342 +281.9927 15.278244 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +68.9958 3.965386 +82.961 10.502199 +122.004 8.482385 +148.0069 13.63794 +198.0039 8.664031 +218.0101 25.390333 +243.9898 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0651 0.317678 +84.0444 14.499507 +136.0756 0.178631 +137.0706 0.113984 +138.0788 0.13283 +153.1022 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +84.0446 0.821959 +137.0715 0.291862 +153.1022 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +56.0495 0.693548 +67.0179 0.793208 +70.0651 22.50035 +84.0444 100 +137.071 2.119439 +138.0789 1.259388 +153.102 21.443026 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +414.9496 100 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +80.0243 1.077711 +87.0009 3.968541 +96.9857 1.760536 +97.9932 18.567245 +154.9887 2.957993 +212.9478 2.981311 +227.9591 5.176659 +228.9668 6.847622 +233.0083 4.504024 +237.9697 45.066894 +238.9506 4.069538 +239.9592 4.181632 +246.0039 14.804541 +247.9538 3.831751 +250.0456 7.079461 +251.9726 7.923773 +254.9696 30.901225 +256.9187 2.135403 +257.9277 8.314923 +258.0044 5.480157 +262.9651 43.403256 +264.9807 84.055736 +267.9764 2.439772 +273.014 2.499717 +274.965 30.38344 +282.0177 7.063034 +282.9228 6.376872 +284.0082 3.488217 +285.0148 11.123941 +289.9757 53.360384 +315.9822 1.292615 +316.9866 100 +319.9837 6.436019 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +72.0444 27.130431 +92.0494 3.038445 +120.0439 0.263752 +149.0711 2.473386 +163.0867 4.046071 +191.0816 78.539164 +204.1139 0.798074 +222.1239 100 +236.1396 3.990268 +264.1344 44.292507 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +56.0495 0.615733 +67.0178 0.512881 +70.0651 25.374353 +84.0444 100 +108.0808 0.271838 +137.0709 2.662125 +138.0786 1.776724 +153.1021 21.952555 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +80.0244 1.378348 +87.0011 2.296949 +96.9855 1.290957 +97.9932 3.577638 +154.9882 1.539191 +181.9993 1.227354 +212.947 0.338975 +227.9589 0.537938 +228.9662 1.218168 +237.97 1.223379 +239.9591 1.887071 +246.004 4.716276 +251.9726 0.457772 +254.9694 3.965206 +257.9282 1.758451 +262.9649 0.855049 +264.9807 13.862742 +267.9766 1.507109 +273.0134 0.686613 +274.9651 1.790634 +282.0169 0.613951 +282.9228 1.623804 +284.0071 1.335424 +285.0149 4.540195 +289.9759 4.973441 +292.973 0.527605 +315.9821 0.520763 +316.9866 100 +317.9909 0.699125 +319.9834 12.47294 +335.9368 1.525902 +350.9491 0.975235 +351.9559 3.000712 +365.9763 0.70296 +385.9826 0.93849 +420.9507 16.60648 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.0495 0.719293 +65.0387 0.516299 +72.0444 66.921543 +92.0495 6.114796 +106.0654 0.333004 +134.0604 0.477062 +149.071 6.118882 +163.0867 12.893688 +165.1025 0.493953 +177.0661 0.484268 +191.0816 100 +194.1291 1.082585 +204.1137 1.514718 +222.1238 43.302864 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +71.99 1.336276 +80.0243 2.16985 +87.001 3.182988 +97.9932 20.657183 +154.9881 3.697609 +212.9474 2.93736 +213.9562 1.566592 +227.9587 5.403274 +228.9666 9.613293 +233.008 4.372929 +236.9628 1.386001 +237.9695 53.678034 +238.9505 5.076348 +239.9581 4.241117 +246.0036 17.326991 +250.0457 8.543009 +251.9728 8.229502 +254.9696 30.379398 +255.0072 2.408217 +256.9189 1.876785 +257.9274 11.068989 +258.0035 4.987 +262.9649 49.715933 +263.9736 1.549859 +264.9806 91.033218 +273.0142 2.641138 +274.965 31.965091 +282.0177 8.399279 +282.9227 7.425368 +284.0071 4.213334 +285.0146 8.657299 +289.9758 59.575723 +292.9722 2.39101 +316.9866 100 +319.9833 5.381174 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.0493 0.340884 +72.0444 27.920172 +92.0495 2.607244 +129.0664 0.242215 +149.0709 2.52106 +163.0866 4.307347 +177.0664 0.407381 +191.0817 76.017114 +194.1287 0.391056 +204.1135 0.456259 +222.1239 100 +236.1394 3.137951 +264.1343 42.553946 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.0495 2.699769 +65.0385 0.796906 +72.0444 100 +85.0757 0.461285 +92.0495 8.645909 +106.0652 0.997734 +119.0363 0.561259 +121.0762 1.080456 +134.0602 1.228397 +148.0629 1.04836 +149.071 31.028423 +163.0866 14.98998 +177.0664 0.464153 +191.0816 53.278783 +204.1128 0.521814 +222.1233 1.434062 + +# SampleName = Fipronil-desulfinyl +# InChI = InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2 +# InChIKey = JWKXVHLIRTVXLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04480799998418661 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9644 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000000010010000000001010110011001000000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +350.9871 100 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.013 0.648206 +56.0495 2.467249 +65.0386 8.775433 +72.0444 100 +80.0492 0.515551 +91.0421 0.551297 +92.0495 8.712797 +93.0332 1.120974 +106.0653 1.078668 +107.0728 0.710828 +111.0443 0.690122 +119.0365 3.015498 +120.0442 0.807505 +121.0761 1.005426 +134.0474 7.274844 +147.0554 0.870806 +148.0634 2.476901 +149.071 8.209167 +163.0861 0.900325 + +# SampleName = Fipronil-desulfinyl +# InChI = InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2 +# InChIKey = JWKXVHLIRTVXLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04480799998418661 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9644 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000000010010000000001010110011001000000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +350.9877 100 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +72.0444 1.338748 +92.0495 0.172277 +163.0864 0.351109 +191.0815 30.834675 +222.1238 100 +236.1392 9.924427 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.0495 2.148311 +65.0386 8.144462 +72.0445 100 +80.0494 0.495151 +91.0418 0.740096 +92.0495 7.290555 +93.0335 1.495798 +106.0652 1.649826 +111.0441 0.557401 +119.0365 3.43584 +120.0444 0.901583 +121.076 0.837202 +134.0475 7.640615 +147.0548 0.625082 +148.0632 1.822003 +149.0709 6.86807 +163.0863 0.786569 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 22.119499 +74.06 42.912895 +77.0386 7.813197 +79.0542 19.458069 +89.0386 44.187628 +91.0542 55.913923 +93.0699 13.175754 +103.0542 6.27323 +105.0332 1.673528 +105.0699 33.299669 +106.0651 27.711087 +107.0491 64.58838 +115.0542 28.509166 +116.0495 13.421139 +117.0335 14.249202 +117.0575 3.243827 +117.0699 29.554937 +119.0491 13.890524 +121.0648 13.38885 +122.0601 2.802259 +131.049 3.232435 +133.0648 74.901979 +134.06 14.512898 +144.057 1.565756 +144.0809 1.050734 +145.0648 100 +147.044 2.572948 +155.0603 6.352905 +162.0661 6.046575 +162.0916 1.132925 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.0914 1.637809 +176.1065 0.122678 +178.0859 0.123141 +188.1066 0.190753 +190.0861 0.167112 +192.1019 1.394302 +195.0652 11.948592 +200.1076 0.238364 +204.1019 0.540603 +214.1097 0.142413 +215.1183 0.613334 +222.1127 0.23513 +224.1281 1.853587 +227.1181 0.15444 +229.1341 0.10559 +236.128 5.152362 +242.1383 0.621263 +248.1071 0.172004 +254.1379 0.375054 +262.1234 0.174807 +265.1324 0.106647 +288.1379 0.582646 +290.1173 0.346934 +304.1332 0.244109 +305.1649 0.236246 +316.1334 0.322127 +322.1435 0.746921 +333.159 0.822915 +334.1436 0.577258 +336.159 1.991475 +337.1308 0.650852 +338.1031 0.2229 +348.1589 1.871577 +353.1254 0.766624 +354.1706 0.668736 +365.1856 12.554596 +366.1691 1.193072 +368.1491 7.217683 +380.1855 1.79416 +395.1976 0.520912 +397.2121 84.96563 +402.1531 0.342307 +404.1703 1.66664 +413.2068 1.410496 +416.1693 0.395119 +422.1812 0.24093 +434.1807 2.715929 +436.1965 18.345189 +437.2017 0.120194 +448.1966 100 +449.2007 1.173879 +548.2269 0.42504 +559.2444 0.390614 +560.2281 1.342522 +577.2543 25.167426 +580.2548 0.910846 +581.248 0.294099 +591.2696 2.237174 +592.2533 2.227372 +593.2506 0.206748 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +84.0556 1.514738 +128.0261 0.401064 +174.0899 1.934346 +175.0977 13.860922 +194.0471 0.125727 +209.0587 16.619397 +210.0665 13.450284 +212.0584 10.658654 +226.0615 0.390775 +256.0594 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +84.0556 3.333506 +99.0551 0.317 +128.0262 4.909339 +151.0185 0.173819 +173.0823 0.384705 +174.09 13.981114 +175.0978 70.067606 +194.0479 0.472125 +208.0503 0.360456 +209.059 100 +210.0667 84.702133 +212.0584 65.77665 +226.0617 4.812958 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +58.04 20.347496 +68.0244 3.981048 +84.984 3.950942 +108.984 8.079116 +115.0291 6.560511 +122.9996 23.055294 +123.9948 12.68712 +131.0604 8.604985 +132.9606 12.083018 +138.0106 8.712664 +144.9607 5.988054 +147.9948 2.498594 +149.0027 2.00294 +150.0104 2.437392 +151.0058 6.86399 +151.0184 38.222219 +152.0136 41.638392 +156.9607 50.474887 +158.9763 50.330509 +159.9716 28.14247 +164.0011 16.446218 +165.0214 16.598287 +166.0293 36.270591 +170.9638 19.411787 +171.9716 32.717402 +172.9668 100 +173.9871 5.536681 +176.0136 2.526282 +178.0167 6.026621 +183.9716 24.371726 +184.9794 5.692816 +186.9824 27.595505 +194.9637 9.725506 +196.9671 1.369392 +210.9824 40.588081 +211.9777 8.949338 +220.0376 3.01798 +229.004 4.53142 +256.0153 10.574303 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +56.0494 1.242876 +65.0386 0.236676 +69.0446 0.328401 +71.0603 0.651517 +72.068 0.158109 +78.0338 0.229815 +79.054 0.130349 +80.0494 0.473925 +84.0556 13.6941 +90.0337 0.979649 +91.0415 0.157439 +92.0494 1.094178 +93.0573 0.721163 +96.0443 0.21115 +97.0635 0.544232 +98.0712 1.014009 +98.9996 0.642365 +99.0552 1.965795 +102.0427 0.124269 +104.0493 0.315076 +105.0447 1.84133 +106.0525 0.272668 +106.0651 2.541377 +107.0603 2.468649 +108.068 0.61821 +109.0638 0.166926 +110.0597 0.321835 +113.0027 0.401562 +114.0104 1.252487 +117.0447 0.198498 +117.0576 0.220738 +118.0525 0.467589 +119.0477 0.850285 +119.0603 2.550215 +120.0555 1.517317 +120.0681 0.207866 +121.0633 0.27544 +122.0714 0.519838 +123.0552 0.460015 +126.0104 12.410257 +127.0183 1.836637 +128.0261 9.74414 +128.9977 0.163713 +131.0476 0.346476 +131.0603 1.805172 +132.0555 1.711934 +132.068 0.751772 +133.0634 4.872232 +133.076 5.529502 +134.0712 4.051384 +134.0836 0.371176 +135.0553 0.189424 +135.079 0.865701 +138.0101 0.248911 +139.0057 1.098019 +139.0184 0.193036 +140.0136 0.377121 +140.026 0.487453 +141.0213 5.374806 +142.0055 0.242626 +142.0294 0.248281 +144.021 0.64745 +144.9924 0.931045 +145.0507 0.323635 +146.0587 2.720675 +146.0712 11.958967 +147.0664 14.813515 +147.0788 0.857588 +148.0743 0.495009 +148.0868 6.256459 +150.0659 0.24988 +151.0061 0.226688 +151.0184 0.72647 +152.0133 0.550076 +153.0214 0.762462 +154.0165 0.410315 +155.0367 0.569895 +157.0635 0.679666 +158.0711 7.20968 +159.0667 1.295621 +159.079 9.671447 +160.0745 0.291676 +160.0868 0.546818 +165.0211 0.418541 +166.0165 1.380976 +167.0003 0.248688 +167.037 4.160245 +168.0322 0.218579 +173.0821 18.748544 +174.0899 16.102563 +175.0977 99.847805 +176.0819 0.294197 +180.0198 0.472901 +180.032 1.220666 +181.0274 5.815427 +182.0479 0.333444 +191.0926 2.206965 +192.0318 0.342915 +193.04 0.544333 +194.0479 2.702126 +195.0435 0.34101 +207.0432 0.538828 +208.051 2.193262 +209.0588 100 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +256.0155 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +84.0556 3.353797 +99.0552 0.13791 +128.0262 4.57103 +173.082 0.408104 +174.09 14.236042 +175.0978 71.32623 +180.0448 0.238263 +194.0478 0.450728 +195.0315 0.150687 +208.0509 0.338414 +209.0589 100 +210.0667 83.263031 +212.0585 64.150088 +226.0616 4.477925 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026240000039479128 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.045 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +153.0225 100 +207.0442 24.989632 +210.044 18.002842 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +53.0385 3.171896 +65.0385 2.083554 +66.0464 1.572195 +67.0544 2.046458 +71.0493 0.772239 +77.0386 8.131188 +78.0464 0.845603 +79.0542 9.312392 +80.0493 1.003897 +81.0335 11.60319 +81.0699 3.955121 +91.0542 9.037747 +92.026 1.206932 +93.0571 1.212913 +93.0698 0.708229 +94.0412 2.896747 +94.0651 3.60342 +95.049 4.183457 +96.0569 7.28628 +97.065 1.077158 +99.044 0.639596 +103.0544 1.748036 +105.0334 1.287826 +105.0447 3.613239 +105.07 2.460097 +106.0413 1.474423 +106.0651 2.302077 +107.0494 2.4903 +108.057 5.419846 +108.0806 0.887825 +109.0284 3.785656 +109.0648 11.232144 +111.0438 1.788856 +111.0804 3.009815 +113.0598 2.378017 +115.0542 6.772466 +116.0618 1.831863 +117.0572 3.040121 +117.0699 3.238234 +118.065 3.366521 +120.081 1.882712 +121.0283 3.054295 +121.0649 3.61359 +122.0362 13.101517 +123.0444 0.861588 +123.0806 0.579616 +124.0519 11.431404 +129.07 2.391439 +130.0651 13.961511 +131.073 45.650773 +132.0447 1.184016 +132.0563 1.528767 +132.081 5.202567 +133.0642 1.250149 +134.0362 2.123392 +134.06 0.857022 +135.044 0.890918 +136.0755 1.250717 +137.0233 9.584666 +139.0753 23.426095 +142.0651 5.490385 +143.0729 34.067063 +144.0572 1.950599 +144.0807 8.325341 +145.0523 2.227132 +145.0647 0.80551 +145.0885 2.251482 +146.06 5.52833 +147.0681 3.582181 +147.0804 5.596835 +148.0755 3.802993 +149.0603 1.338962 +150.0908 0.840859 +151.0393 6.87889 +152.0467 42.624011 +154.0651 1.234987 +155.0606 1.593848 +156.0417 0.782811 +156.0812 2.096523 +157.0882 1.387 +158.06 5.356321 +159.0678 68.625508 +160.0757 12.661634 +161.0835 4.34754 +162.0909 1.833176 +167.0704 4.686049 +168.0809 1.213939 +169.0879 1.29959 +170.0598 4.330076 +171.0677 1.442415 +172.0755 5.838471 +173.0834 10.768599 +174.0913 100 +176.1076 0.689598 +180.0801 1.225116 +181.0883 1.655454 +182.0597 1.364173 +182.0971 0.822636 +183.0681 1.368713 +184.0755 5.188763 +185.0833 4.381506 +186.0913 5.557705 +187.0996 2.108536 +188.0691 0.613786 +188.1061 2.211683 +192.0801 1.214781 +192.102 1.055766 +193.0882 1.599523 +194.0965 1.022107 +195.0652 38.919433 +196.0761 2.555669 +197.0829 2.170831 +198.0909 4.834556 +199.0876 4.426891 +201.1019 1.089745 +204.0804 1.100635 +204.1016 0.822897 +205.089 1.886391 +206.0963 1.026455 +207.1018 0.90244 +208.076 1.65321 +209.083 1.275029 +210.0909 3.71835 +211.0973 2.102262 +217.0877 1.17083 +218.0958 1.708854 +219.1043 0.970262 +221.083 1.628311 +222.0914 3.552921 +222.1133 0.621686 +223.0981 2.915161 +224.1067 5.222786 +227.1173 1.451501 +230.0968 1.410738 +231.1042 1.707649 +232.1091 0.795799 +233.084 1.250309 +234.0911 2.981607 +235.0976 1.363421 +236.1038 3.071893 +237.103 2.260377 +239.1182 2.25694 +245.0826 0.791457 +245.1211 0.777856 +246.0907 3.290511 +247.0993 2.232469 +248.1069 3.652325 +249.1031 2.104997 +250.1101 2.282388 +251.1179 7.570184 +258.0916 1.188505 +260.107 3.227904 +261.1145 2.786006 +262.1225 4.527526 +264.1009 1.27918 +265.1332 2.411861 +272.1097 0.742826 +273.115 0.925578 +274.0866 0.989977 +274.1231 1.682763 +275.1147 0.696306 +276.1393 1.578386 +277.1312 0.958314 +289.1347 1.035414 +291.1464 1.09665 +448.2074 1.152939 + +# SampleName = MCPB +# InChI = InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +# InChIKey = LLWADFLAOKUBDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.048 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110011100110000100001001100001010001100011011001011110101101111000000000000000000000000000 +141.0111 79.351679 +158.9784 100 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +69.0698 3.191602 +79.0544 6.010479 +81.07 10.941396 +105.0703 2.986396 +107.0492 100 +119.0488 2.165865 +121.0649 4.696435 +133.0649 78.721053 +135.0683 2.400585 +145.0649 21.197295 +147.0801 2.41739 +150.0913 4.80117 +159.0805 30.334358 +201.1277 6.94907 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0543 0.785751 +69.07 0.671859 +77.0386 2.992791 +78.0464 1.920642 +79.0542 8.234293 +81.0699 7.996935 +91.0543 45.819196 +93.0699 2.574903 +103.0543 0.974681 +104.0622 1.828758 +105.0447 2.040541 +105.0699 2.310655 +106.0411 1.154459 +107.0492 3.351832 +115.0543 6.852799 +116.0621 1.424057 +117.0699 4.994617 +119.0604 0.810013 +119.0855 3.073037 +121.0649 100 +128.0622 2.546559 +129.0699 2.559839 +131.0491 2.742762 +132.057 6.696719 +133.0648 1.311431 +135.0805 2.639522 +141.0699 2.122242 +144.057 5.327661 +145.0648 2.18902 +146.0728 1.460754 +147.0805 17.752096 +155.0607 0.848071 +158.0726 7.474023 +159.0805 6.225991 +161.096 0.824138 +173.0961 3.103352 +232.1787 0.731691 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +79.0542 6.095132 +81.0699 11.908872 +91.0545 1.803298 +105.0697 12.112814 +107.0492 100 +119.0491 1.734358 +121.0648 4.484434 +131.0496 1.830223 +131.0855 2.584168 +133.0648 51.185255 +135.0681 3.070417 +144.0571 2.650101 +145.065 12.122588 +147.081 1.573752 +159.0805 16.652405 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.013 0.438108 +56.0494 3.782976 +65.0385 1.970586 +72.0444 100 +85.0758 0.394205 +92.0495 9.665342 +93.0332 0.611679 +106.0651 2.279979 +119.0366 1.457617 +120.0443 0.725205 +121.076 2.594195 +134.0474 2.115594 +134.0597 1.229252 +148.063 2.979149 +149.071 37.830639 +163.0866 10.033149 +191.0815 9.353969 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0542 0.495036 +69.07 1.219287 +79.0543 5.613833 +81.0699 3.74658 +91.0542 4.0061 +93.0699 4.76476 +107.0492 0.541447 +107.0856 5.350614 +119.0604 0.858832 +121.0649 100 +124.1121 2.025575 +132.0571 2.665834 +133.0644 0.701249 +135.0806 5.967989 +145.0646 0.77973 +147.0806 67.70361 +150.0913 0.727759 +158.0723 0.577931 +159.0805 16.264163 +161.0962 1.82633 +173.0962 22.621384 +183.1167 2.64128 +187.1112 1.116276 +201.1276 1.553065 +203.143 2.471003 +215.1432 72.156235 +232.1704 4.218684 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.0495 3.444918 +65.0386 2.320242 +72.0444 100 +92.0495 9.66608 +93.0334 0.95738 +106.0653 1.81579 +119.0367 1.426888 +120.0446 0.607655 +121.0759 1.714436 +134.0474 2.006976 +134.0597 1.367386 +148.0631 2.972133 +149.071 35.165072 +163.0866 7.635125 +191.0815 7.314037 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +74.0601 19.40246 +133.0646 0.150753 +145.0648 4.045088 +152.0705 0.178395 +162.0914 11.326357 +163.0754 0.619152 +164.0707 0.624327 +173.0597 2.661157 +178.0863 6.131825 +180.102 18.155046 +190.0864 83.419992 +207.1128 1.384395 +208.097 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +84.0446 0.265187 +138.0789 0.184255 +153.1022 100 + +# SampleName = MCPB +# InChI = InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +# InChIKey = LLWADFLAOKUBDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.048 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110011100110000100001001100001010001100011011001011110101101111000000000000000000000000000 +141.0112 100 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +78.0105 1.958118 +92.0262 2.895281 +120.0576 0.974024 +127.9664 0.178655 +146.0365 0.283339 +153.982 3.361472 +182.0134 6.409453 +200.024 1.991102 +233.0009 13.519768 +261.0322 100 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03219199999193734 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.9511 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +80.0242 1.015875 +87.001 2.283535 +96.9854 1.189318 +97.9933 3.835922 +154.9882 1.327905 +181.9989 1.125401 +228.9662 1.167339 +233.0083 0.625136 +237.9702 1.240147 +239.9586 1.591571 +246.0038 5.473156 +254.9694 3.777172 +257.9279 2.129107 +258.0038 0.523294 +259.0117 0.487991 +262.9659 0.859978 +264.9806 13.595118 +267.9773 1.270021 +273.0132 0.52269 +274.9654 1.401841 +282.0167 0.488726 +282.9223 1.403808 +284.0066 1.132247 +285.0147 5.437827 +289.9758 4.878838 +292.9722 0.807759 +315.979 0.408626 +316.9866 100 +317.9894 1.025815 +318.9752 0.544931 +319.9834 11.361416 +335.9367 1.648302 +350.9475 1.147747 +351.9555 2.607236 +385.984 0.846523 +420.9506 17.097818 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +84.0444 0.650253 +137.0708 0.137246 +153.1022 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 115 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +56.0494 1.327431 +63.0229 0.462645 +65.0385 1.318489 +69.0447 1.571555 +71.0603 1.237965 +72.984 0.521335 +78.0337 1.091647 +79.0541 0.882514 +80.0369 0.459158 +80.0494 3.134924 +84.0556 18.471211 +85.0392 0.241064 +90.0337 3.6348 +91.0415 1.144082 +92.0369 0.778433 +92.0494 3.191452 +93.0446 0.734523 +93.0572 2.108822 +95.0603 0.682579 +96.0443 1.915022 +96.0557 0.814018 +97.0635 0.274937 +98.0713 0.859394 +98.9995 3.81215 +99.0552 1.708806 +102.0429 0.228055 +104.0494 1.857333 +105.0447 11.355966 +106.0524 1.409053 +106.0651 9.521667 +107.0603 8.693065 +108.0682 2.107238 +109.0634 1.21991 +110.0601 0.963831 +111.995 0.449292 +113.0026 0.994081 +114.0104 2.592967 +117.0446 1.099825 +117.0572 0.320699 +118.04 0.693395 +118.0524 3.932389 +119.0477 2.702966 +119.0603 8.613918 +120.0556 9.252622 +120.0681 0.93122 +121.0395 0.916536 +121.0632 0.534429 +121.0761 0.961105 +122.0712 1.839795 +123.0552 2.584175 +126.0105 17.006492 +127.0183 4.722249 +128.0262 6.994859 +128.9976 0.34618 +130.0053 0.320775 +130.0401 0.716178 +131.0477 1.885725 +131.0603 8.419111 +132.0556 5.763047 +132.0681 2.82868 +133.0634 13.870468 +133.076 9.440233 +134.0712 9.120822 +134.0836 0.741173 +135.0551 1.418493 +135.079 3.880124 +138.0104 1.389014 +139.0057 3.972838 +139.0178 0.33757 +140.0136 0.57675 +140.026 1.697337 +141.0214 12.551187 +142.0291 0.503883 +144.021 2.81676 +144.9924 2.5836 +145.0507 3.002991 +146.0587 2.628484 +146.0711 22.384204 +147.0664 32.876889 +147.0788 2.558804 +148.0741 1.54798 +148.0868 13.99324 +150.0661 0.48208 +151.0057 0.514327 +151.0183 0.833385 +152.0135 0.804967 +153.0213 1.648423 +154.0165 0.76406 +155.0372 1.057476 +157.0633 4.039388 +158.0712 14.283417 +159.067 1.693953 +159.079 27.622992 +160.0744 0.888142 +160.0867 0.844812 +163.0613 1.20583 +165.0212 0.871519 +166.0165 6.405298 +167.037 6.229487 +168.0328 0.474911 +172.0744 0.77153 +173.082 50.236254 +174.0899 23.783333 +175.0977 69.61575 +180.0196 4.439035 +180.0321 1.807446 +181.0274 9.655223 +182.0477 0.543721 +191.0926 5.945646 +193.028 0.318274 +194.0477 4.348119 +195.0435 0.262645 +207.0433 3.128562 +208.051 9.052851 +209.0587 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0651 0.95455 +84.0444 10.455797 +153.1022 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +67.0177 0.255646 +70.0651 20.557702 +84.0444 100 +112.0756 0.394402 +136.0755 0.372931 +137.0711 0.865419 +138.0787 1.628572 +153.1022 67.683637 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0651 6.855156 +84.0444 47.818524 +108.0806 0.151321 +112.0756 0.241515 +138.0786 0.52275 +153.1022 100 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +122.9998 3.361068 +150.0111 4.223988 +151.0182 7.659785 +158.9763 24.813861 +165.0214 21.605835 +166.0291 38.034213 +171.9715 13.471952 +173.9871 17.273825 +178.0169 2.00235 +179.0246 4.110965 +183.9715 12.695692 +185.9872 44.465914 +186.9825 20.549381 +193.0402 16.60322 +210.9824 64.360239 +213.9934 13.61171 +220.0384 52.251161 +221.0462 9.620529 +229.0045 8.382812 +256.0146 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026240000039479128 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.045 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +254.0449 100 + +# SampleName = N,O-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 +# InChIKey = MMSWXJSQCAEDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101101111011111111111000000000000000000000000000 +107.0487 0.47135 +201.1276 0.87009 +232.1698 100 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +117.0572 0.118331 +152.0619 0.411787 +153.0698 0.252173 +165.0699 1.517333 +167.073 8.448202 +178.0651 0.138415 +179.0731 0.840733 +180.0808 100 +181.0887 1.466017 +182.0963 17.004374 +191.0729 0.144266 +192.0813 0.34877 +193.0886 1.340824 +195.0672 0.116116 +208.0763 0.313906 +210.0917 2.104215 +236.0709 0.114103 +253.1072 0.705288 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +138.9945 0.434809 +182.0362 3.41493 +269.1055 100 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +179.073 0.27155 +180.0809 63.359984 +181.0892 0.308697 +182.0965 6.842958 +192.0809 0.580759 +208.076 11.775051 +210.0915 100 +236.0708 78.008644 +253.0976 12.931643 +254.0813 34.310443 +268.0956 0.215157 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +56.0494 0.823017 +71.0605 0.31777 +72.068 0.323488 +84.0556 12.285222 +97.0633 1.074384 +98.0713 0.963296 +99.0551 2.418078 +126.0105 4.471924 +128.0261 12.707057 +133.0765 0.44111 +141.0211 0.515839 +146.0587 0.562907 +146.0714 1.051843 +147.0666 0.762871 +148.0866 0.304939 +151.0183 1.731133 +158.0715 0.187415 +159.0667 0.187515 +159.0796 0.196665 +160.0873 0.173922 +167.0241 0.904024 +167.0377 0.871328 +168.0319 0.272806 +168.0451 0.239826 +173.0821 2.184524 +174.09 11.786967 +175.0977 100 +176.0823 0.454412 +180.0317 0.422738 +181.0277 0.782691 +193.0397 1.022529 +194.0478 0.728577 +209.0587 81.793994 +210.0667 5.291676 +212.0584 6.570497 + +# SampleName = Moclobemide +# InChI = InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) +# InChIKey = YHXISWVBGDMDLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031463999960124056 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1051 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000100100111000110010010100110010111100001101110000011001010011000101101101101111111011111000000000000000000000000000 +70.0652 0.171375 +88.0758 0.307973 +110.9996 0.186683 +114.0914 2.579201 +138.9947 48.922084 +182.037 100 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 170 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +71.0491 0.220317 +75.0439 0.172901 +79.0542 0.245441 +80.0494 0.207486 +91.0542 0.44064 +93.0576 0.124414 +94.0652 0.798848 +97.0647 0.261881 +101.0597 0.217476 +106.065 0.443187 +107.0487 0.105395 +107.0725 0.141167 +108.0572 0.200185 +108.0807 0.227623 +109.0648 0.658973 +111.0441 1.229901 +113.0233 0.126321 +115.0542 0.319561 +117.0699 0.464953 +118.0652 0.274966 +120.0807 0.580307 +121.0648 0.340974 +122.0364 0.290728 +123.0805 0.570558 +124.0518 0.331151 +129.07 0.194236 +130.0649 0.356219 +131.0491 0.18422 +131.0728 0.388046 +131.0856 0.453143 +132.0808 1.003749 +135.044 0.119948 +135.0802 0.251726 +136.0756 0.369292 +137.0599 0.213315 +137.096 0.21095 +139.0753 1.632682 +142.0652 0.107294 +143.0495 0.14785 +143.0732 0.598987 +144.0808 1.046216 +145.065 0.202237 +145.0886 0.273696 +146.0602 0.181126 +146.0962 0.146094 +147.0678 0.26111 +147.0803 0.899253 +148.0756 2.28477 +149.0594 0.606393 +150.0914 0.18019 +152.0467 1.506725 +154.0621 0.149376 +156.0415 0.245823 +156.0802 0.110689 +158.0598 0.294349 +159.0679 1.770286 +160.0756 3.557348 +161.0594 0.150324 +161.0836 1.108661 +162.0912 1.166702 +164.1071 0.419016 +166.0863 0.242737 +167.0702 1.007424 +172.0758 0.795799 +173.0836 0.482167 +174.0913 79.235025 +175.0752 0.849885 +175.0947 0.300878 +176.1068 0.977671 +178.0862 0.752194 +179.0697 0.161063 +181.0856 0.432377 +185.0834 0.243025 +186.0912 1.904725 +187.0992 0.817497 +188.1069 3.27441 +189.1022 0.222782 +190.0862 1.064469 +192.1019 6.757111 +195.0651 100 +196.0681 0.448988 +197.0834 0.238024 +198.0911 0.623289 +199.0991 0.714896 +200.1069 3.796823 +201.102 0.678757 +204.1018 2.994269 +206.1174 0.271098 +207.1014 0.261286 +210.0915 0.43039 +211.0988 0.455079 +212.107 0.860433 +214.1101 1.054496 +215.1178 1.226818 +216.1019 0.130013 +222.1124 0.502413 +223.0981 0.120535 +224.107 1.044961 +224.128 3.266998 +225.1147 0.144449 +226.1226 0.781383 +227.1177 1.041693 +228.1259 0.562176 +229.1336 0.357443 +234.0916 0.109093 +235.0992 0.123384 +236.1073 0.551912 +236.1281 9.561072 +237.1144 0.555063 +238.1227 1.488779 +239.1309 0.281985 +247.099 0.262872 +248.1071 0.573521 +249.1146 0.333315 +250.122 0.755806 +251.1181 0.63581 +252.125 0.352655 +252.1381 0.47909 +253.1336 1.01822 +254.1389 0.252042 +261.1149 0.372053 +262.1225 0.864813 +263.1307 0.203507 +264.1022 0.237201 +264.1382 0.359657 +265.1335 1.074064 +266.1408 0.532321 +267.149 0.274994 +274.1223 0.442917 +275.1296 0.317799 +276.1381 2.47012 +277.146 0.435132 +279.1483 0.286553 +281.1652 0.221894 +288.1382 1.37201 +289.1451 0.416053 +290.1171 0.661679 +291.1491 0.345585 +294.1482 0.160107 +296.1282 0.2473 +304.1328 1.306754 +305.1644 0.679318 +308.1282 0.222961 +308.1649 0.225446 +316.1328 0.478968 +322.1436 0.722374 +333.1592 0.970385 +334.1433 0.26374 +336.1591 3.692165 +337.1908 0.545639 +348.1587 1.088697 +350.1619 0.388535 +354.171 0.158868 +363.1674 0.176285 +364.1723 0.135907 +365.1856 8.522942 +368.1491 0.478871 +368.1853 0.853639 +380.1856 0.23647 +381.1796 0.247502 +382.1885 0.56075 +395.1957 0.460316 +396.1981 0.159697 +397.2122 7.253333 +402.1549 0.312221 +413.2069 0.205525 +434.1788 0.269193 +436.197 0.333061 +448.1961 2.177012 +609.2807 0.140407 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.0495 2.653979 +65.0385 0.681679 +72.0445 100 +92.0496 10.511699 +106.0653 1.326811 +119.0364 0.638865 +121.0765 1.320923 +134.0603 1.769299 +148.0632 0.850204 +149.0711 33.452637 +163.0868 15.285453 +191.0817 54.923705 +204.1133 0.667927 +222.1245 2.426353 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.0131 0.519818 +56.0495 2.892895 +65.0386 5.277789 +72.0445 100 +92.0496 9.28868 +93.0335 1.796976 +106.0651 2.047832 +107.0729 0.431621 +108.0448 0.414863 +111.0442 0.624469 +119.0366 2.192094 +120.0447 1.086302 +121.0761 2.187808 +134.0476 6.402585 +148.0633 3.866156 +149.0711 22.155198 +163.0866 3.364966 +191.0815 0.762598 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +185.0317 78.108314 +212.9473 73.83561 +221.0087 36.680304 +239.9579 100 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +58.04 20.814731 +68.0245 5.574398 +108.9839 6.647475 +115.0288 4.169918 +122.9998 16.563182 +123.9949 14.870219 +131.0605 10.12376 +132.9608 11.762362 +138.0104 9.311293 +144.9604 5.788111 +147.9949 3.96367 +150.0105 3.130132 +151.0057 6.773354 +151.0184 34.961821 +152.0136 34.295641 +156.9607 53.790051 +158.9763 49.797124 +159.9718 26.096013 +164.001 12.509873 +165.0215 19.345956 +166.0293 32.290297 +170.9638 20.073601 +171.9717 36.893238 +172.9668 100 +173.9872 5.70383 +178.0171 4.768252 +179.0248 3.095035 +183.9718 27.87452 +184.9794 5.043489 +186.9824 29.076065 +194.9643 7.727835 +210.9825 42.173917 +211.9779 9.138758 +229.0041 3.957891 + +# SampleName = 3,5,6-Trichloro-2-pyridinol +# InChI = InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) +# InChIKey = WCYYAQFQZQEUEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020723999995198028 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.9129 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000010000010000100010010010001000100001100000010010100011000001000001100011111000000000000000000000000000 +159.9366 0.880895 +195.9129 100 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0494 14.152099 +74.06 41.06786 +77.0386 2.676686 +79.0541 3.829568 +89.0385 8.336631 +91.0542 17.769149 +93.0698 10.869864 +103.0542 2.657386 +105.0699 12.2712 +106.0651 12.999315 +107.0491 20.789151 +115.0543 5.763554 +116.0494 3.336641 +117.0336 3.608377 +117.0577 1.293037 +117.0698 15.5367 +119.049 10.748788 +121.0647 14.623503 +122.0599 2.278206 +131.0495 1.13324 +133.0648 66.178724 +134.0599 13.849532 +136.0759 1.300489 +144.0806 0.963402 +145.0647 100 +147.0439 4.443032 +152.0704 1.314853 +155.0602 1.239389 +162.0662 11.316837 +162.0911 1.268094 +164.0707 2.331415 +173.06 1.292646 +178.0857 2.462067 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017571999990195764 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.946 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +254.9697 100 +270.9224 15.908468 +280.9758 27.195597 +289.9756 59.876275 +332.9819 16.183923 +367.9499 20.440372 + +# SampleName = MCPB +# InChI = InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +# InChIKey = LLWADFLAOKUBDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.048 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110011100110000100001001100001010001100011011001011110101101111000000000000000000000000000 +141.0111 100 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +68.9959 11.581054 +82.9611 16.237939 +122.0038 35.95833 +148.0071 48.288909 +208.0134 17.305569 +223.9844 22.996717 +243.9899 100 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +163.0109 14.057731 +170.0103 13.779129 +182.0094 12.247155 +183.0175 100 +243.9905 15.247645 +249.958 43.383607 +253.9856 5.187477 +267.99 20.698139 +277.9516 14.640641 + +# SampleName = MCPB +# InChI = InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +# InChIKey = LLWADFLAOKUBDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.048 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110011100110000100001001100001010001100011011001011110101101111000000000000000000000000000 +141.0111 100 + +# SampleName = 3,5,6-Trichloro-2-pyridinol +# InChI = InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) +# InChIKey = WCYYAQFQZQEUEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020723999995198028 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.9129 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000010000010000100010010010001000100001100000010010100011000001000001100011111000000000000000000000000000 +195.9129 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +56.0494 0.696769 +71.0603 0.349564 +72.0681 0.249196 +84.0556 12.503596 +97.0635 1.136705 +98.0712 0.965099 +99.0553 2.252806 +114.0104 0.206687 +126.0105 3.939625 +127.0184 0.276647 +128.0261 11.759915 +133.076 0.305213 +139.006 0.100659 +141.0214 0.532044 +146.0587 0.549449 +146.0712 0.981691 +147.0664 0.670749 +148.0869 0.203245 +151.0183 1.395383 +152.0134 0.114773 +153.0212 0.177729 +158.0713 0.264316 +159.0664 0.173661 +166.0298 0.147604 +167.0245 0.678639 +167.0371 0.806492 +168.0321 0.26457 +168.0447 0.268754 +169.0527 0.153825 +173.0821 2.035301 +174.0899 12.299143 +175.0978 100 +176.0823 0.404799 +180.0321 0.438636 +181.0275 0.737647 +181.04 0.504069 +193.04 1.059003 +194.0479 0.824838 +195.0319 0.403725 +195.0432 0.431999 +209.0588 80.270131 +210.0665 4.946594 +212.0583 6.013867 +256.0589 0.272352 + +# SampleName = MCPB +# InChI = InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +# InChIKey = LLWADFLAOKUBDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.048 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110011100110000100001001100001010001100011011001011110101101111000000000000000000000000000 +141.0113 100 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +66.034 0.233006 +84.0445 0.593323 +93.0448 1.090789 +98.9844 0.188114 +109.005 0.78797 +135.0918 2.534748 +153.1022 100 +215.0576 0.200725 +233.0686 6.886238 +261.1001 1.211282 +289.131 2.95973 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0652 0.740657 +84.0444 9.799643 +137.0712 0.262396 +153.1022 100 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +74.0601 0.493493 +145.0652 0.125742 +162.0912 0.128285 +173.0589 0.108242 +180.1019 0.44016 +190.0864 1.293283 +208.0969 1.577071 +225.1236 100 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +52.0184 0.177369 +66.0339 1.205566 +70.0652 0.602465 +80.9736 0.293408 +84.0444 9.372596 +90.9944 0.15334 +93.0448 2.481163 +98.9841 1.013552 +109.005 2.047656 +135.0917 3.730675 +153.1023 100 +215.0588 0.147247 +233.0684 1.849525 + +# SampleName = Fipronil +# InChI = InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 +# InChIKey = ZOCSXAVNDGMNBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.030428000059146143 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.9314 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100000011110110100000101010111011001100000101100001100110000100000001110110000100111010000101000101100001010011111000000000000000000000000000 +113.0142 35.200051 +143.005 100 +163.0111 84.470686 +183.0173 56.24097 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 13.571703 +74.0601 49.960971 +79.0541 0.969483 +91.0542 7.303567 +93.0699 5.161309 +105.0699 4.271044 +106.0652 3.501699 +107.0492 9.212561 +116.0492 0.628872 +117.07 3.864712 +119.0491 8.239824 +121.0648 16.622113 +122.06 2.658131 +131.0487 1.03152 +133.0648 48.711855 +134.06 5.545262 +136.0757 0.860672 +144.0807 0.644867 +145.0649 100 +147.0441 7.454988 +147.0803 1.132283 +152.0707 3.06141 +161.0596 1.634356 +162.0661 8.523292 +162.0913 6.955892 +163.0755 2.14526 +164.0705 10.939355 +173.0597 6.644799 +178.0863 20.695112 +190.0863 14.002859 +208.0968 4.146011 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +82.9606 4.888747 +218.01 43.113172 +243.9896 100 +246.0161 20.537058 +261.9871 7.408405 +281.994 10.460415 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 18.011865 +74.0601 94.763854 +91.0542 2.060074 +93.07 1.769401 +105.0699 1.836949 +107.0492 3.570274 +117.0697 1.271418 +119.0492 3.621945 +121.0649 8.205816 +122.0601 1.776228 +133.0648 27.235254 +134.0599 0.730784 +145.0649 100 +147.0442 6.952811 +147.0809 0.693643 +152.0707 4.767694 +161.0597 2.180044 +162.0664 1.724275 +162.0914 18.679861 +163.0753 2.92207 +164.0707 19.054209 +173.0598 17.635669 +178.0864 70.03555 +180.1022 2.21731 +182.0814 1.836605 +190.0864 98.040575 +208.0969 46.826339 +225.1234 54.105084 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +68.9956 3.082174 +82.961 6.988862 +132.958 5.241943 +170.01 6.658632 +183.0178 22.790407 +217.9868 13.218718 +218.0095 10.251181 +233.982 11.067668 +243.9897 29.013647 +246.0158 19.655427 +261.987 14.474458 +281.9929 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0651 6.808029 +84.0444 46.784913 +138.0781 0.424013 +153.1022 100 + +# SampleName = Lamotrigine +# InChI = InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) +# InChIKey = PYZRQGJRPPTADH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026584000011098396 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0151 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000000110000000010000000000001111110001001000000100011000100110000000000011110100000010110010000101100101100001010011101000000000000000000000000000 +58.0399 28.124496 +115.0285 1.925414 +122.9996 15.238347 +123.9945 4.811733 +131.0605 4.426082 +132.9606 3.754634 +138.0106 5.674204 +146.9768 1.881605 +150.0104 2.300686 +151.0182 37.849291 +152.0136 23.919918 +156.9606 44.848364 +158.9761 57.867744 +159.9712 16.847156 +164.0013 4.253468 +165.0212 26.770239 +166.0292 57.681091 +170.9635 8.566039 +171.9715 57.261627 +172.9666 43.800552 +173.9871 12.3641 +176.0134 1.978892 +178.0168 10.456822 +179.0243 5.980157 +183.9716 34.391215 +185.9865 6.944503 +186.9823 67.093049 +194.0356 2.38967 +196.9666 4.615084 +210.9823 86.670024 +211.9776 21.971288 +213.994 3.63375 +220.0386 11.706691 +229.0038 12.342742 +256.015 100 + +# SampleName = Fipronil-sulfide +# InChI = InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 +# InChIKey = FQXWEKADCSXYOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01580800000056115 +# MSLevel = MS2 +# IonizedPrecursorMass = 418.9365 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000000100000010010110000000001010111011001100000101000000100110000100000001110110000000111010000101000101100001010011101000000000000000000000000000 +170.0096 100 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.0495 0.329336 +65.0385 0.613777 +72.0444 68.966082 +92.0495 5.724319 +120.0449 0.361934 +121.0765 0.430373 +129.0657 0.535571 +149.0709 6.199809 +163.0866 11.880948 +165.103 0.459114 +191.0816 100 +194.1288 1.159999 +204.1128 1.139088 +222.1237 41.883456 + +# SampleName = 3,5,6-Trichloro-2-pyridinol +# InChI = InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) +# InChIKey = WCYYAQFQZQEUEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020723999995198028 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.9129 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000010000010000100010010010001000100001100000010010100011000001000001100011111000000000000000000000000000 +195.9128 100 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +92.0491 0.223379 +163.0869 0.803014 +191.0816 34.095977 +222.1239 100 +236.1393 11.110144 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +65.0387 0.10467 +66.0339 0.269676 +80.0494 0.904751 +82.0651 4.12055 +83.0602 0.286676 +93.0576 0.130186 +107.0603 6.34821 +118.0651 0.676008 +119.0605 0.519914 +125.0709 2.474361 +142.065 0.597125 +143.0604 1.492911 +156.081 0.33484 +158.0958 0.135511 +159.0915 0.941371 +166.0644 0.207571 +168.0683 0.505585 +173.1069 0.17721 +182.0841 0.882283 +183.0916 7.77336 +184.0868 0.178714 +185.094 0.374751 +200.1182 100 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +117.0573 0.192014 +128.0496 0.164624 +151.0543 0.185271 +152.062 2.465477 +153.0699 0.835392 +154.0651 0.303562 +165.0699 1.893369 +167.0729 13.967452 +169.0648 0.109857 +178.0652 0.779798 +179.0729 3.788694 +180.0808 100 +181.0885 0.742776 +182.0964 5.716377 +191.0729 0.324925 +192.0807 0.448261 +193.0885 1.627221 +195.068 0.146156 +208.0759 0.200541 +210.0915 0.277605 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 163 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +53.0385 9.071943 +65.0385 3.140362 +66.0464 2.501833 +67.0542 3.005349 +77.0385 16.383303 +78.0462 2.876933 +79.0542 11.313267 +80.0494 2.200694 +81.0334 19.660293 +81.0699 3.596751 +91.0541 13.710134 +92.0259 3.108226 +92.0496 1.232129 +93.0333 1.248772 +93.0573 2.04861 +94.0413 5.103321 +94.065 3.519377 +95.0491 6.26159 +96.0568 8.835888 +97.0651 0.836408 +99.0442 1.086733 +103.0542 4.795449 +104.0617 1.641556 +105.0333 2.2869 +105.0447 6.18375 +105.0575 1.667551 +105.0696 3.334846 +106.0414 1.883989 +106.0648 2.171898 +107.0126 4.364334 +107.0491 2.220694 +107.0727 1.087299 +108.057 4.021132 +109.0283 9.108413 +109.0647 7.047732 +111.044 1.650516 +111.0808 1.326612 +113.0598 2.557053 +115.0541 13.861424 +116.0494 1.87408 +116.0619 3.806628 +117.0572 10.398564 +117.0697 4.135788 +118.065 5.048712 +119.0491 1.398557 +120.0808 2.063227 +121.0282 7.261752 +121.065 3.580929 +122.0361 16.225571 +123.044 2.027113 +124.0518 9.151215 +128.0623 1.99067 +129.0695 2.681272 +130.065 41.230451 +131.0729 100 +132.0443 3.8262 +132.0568 2.272958 +132.0809 5.454005 +133.0519 1.783037 +133.0651 0.807402 +134.0363 1.533287 +135.0436 1.14741 +135.0807 0.793432 +137.0232 22.376182 +139.0752 12.242825 +142.065 8.100605 +143.0729 48.063241 +144.0568 2.416776 +144.0809 10.052168 +145.0521 4.794427 +145.0647 1.174956 +145.0886 3.692237 +146.0599 11.740066 +146.0964 1.635588 +147.0679 4.237862 +147.0802 3.736015 +148.0756 2.135884 +151.0389 16.947725 +152.0467 27.805698 +154.0652 4.218801 +155.0598 2.28711 +155.0729 4.595635 +156.0805 3.745304 +157.0883 3.793362 +158.06 12.793095 +159.0677 76.131801 +160.076 9.55899 +161.0838 2.589408 +162.0915 1.010628 +167.0727 4.219495 +168.0808 4.456033 +169.0526 0.76293 +169.0886 1.20264 +170.0601 9.391914 +171.0681 2.671509 +172.0757 7.331133 +173.0835 9.279594 +174.0912 47.770122 +175.0953 0.968327 +180.0808 3.92373 +181.0893 3.479877 +182.0601 2.681326 +182.0957 1.230022 +183.0674 2.581388 +184.0361 1.392644 +184.0753 7.292674 +184.0992 1.18055 +185.0835 3.111465 +186.0913 4.328539 +187.1001 0.853078 +191.0735 1.946363 +192.081 4.061781 +193.0882 2.877892 +194.0955 3.225647 +195.066 8.26018 +195.9636 0.82586 +196.0758 3.343706 +197.0829 2.39652 +198.0909 3.428179 +199.0868 4.976712 +200.1073 0.82836 +204.0803 4.591411 +205.0878 3.089129 +208.0759 3.698752 +208.0994 1.407818 +209.0834 2.009311 +210.0908 4.853343 +211.0959 0.883535 +217.0884 4.460294 +218.0965 5.059443 +219.1036 2.065097 +220.0753 3.771983 +220.1111 1.257066 +221.0828 3.077167 +222.0904 4.291476 +222.1156 1.311912 +230.096 2.257128 +231.1046 2.240731 +232.0763 2.110153 +232.1103 1.649138 +233.0828 2.217446 +233.1199 1.189391 +234.091 4.734471 +235.0958 1.835584 +237.103 2.244956 +239.1172 1.08938 +242.0957 0.815176 +244.1122 1.315653 +245.0837 1.329751 +246.091 5.251938 +247.0987 3.340914 +248.1061 2.386146 +249.1021 2.844159 +250.0861 0.801818 +250.1109 1.919647 +251.1176 5.902666 +258.0921 1.739277 +260.1072 4.289378 +262.1228 2.855829 +272.1094 1.025263 +275.1157 0.597761 +397.2247 0.80856 +448.207 1.365381 + +# SampleName = Perfluoropentanoic acid +# InChI = InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) +# InChIKey = CXZGQIAOTKWCDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007252000045809837 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.976 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +218.9857 100 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +200.1183 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +56.0494 0.791645 +71.0603 0.43063 +72.0683 0.195553 +84.0556 10.919004 +90.0337 0.185802 +92.0492 0.211394 +93.0574 0.172543 +97.0634 0.837347 +98.0712 1.09812 +99.0552 2.219863 +99.0664 0.164613 +105.045 0.166831 +106.0651 0.325912 +107.0604 0.411387 +110.0604 0.133966 +113.0031 0.197821 +114.0105 0.56307 +119.0604 0.382345 +120.0551 0.165746 +126.0105 7.650645 +127.0184 0.594029 +128.0261 10.31294 +131.0603 0.387009 +132.0559 0.247346 +132.0684 0.16115 +133.0634 0.879678 +133.076 1.981059 +134.071 0.753893 +139.0056 0.473476 +141.0214 1.936199 +144.0206 0.122188 +144.9923 0.180188 +146.0586 1.406144 +146.0712 4.699693 +147.0665 4.078154 +147.0796 0.256125 +148.0868 1.421486 +151.0182 1.076188 +152.0135 0.227391 +153.0214 0.387061 +155.0376 0.23829 +158.0712 1.720498 +159.0661 0.588939 +159.0789 1.42658 +160.0866 0.167775 +166.0292 0.268255 +167.0238 0.461702 +167.037 2.25042 +168.0317 0.283356 +173.0822 5.739946 +174.0899 11.918596 +175.0977 100 +176.0821 0.466052 +180.0326 0.547466 +181.0275 2.373875 +191.0925 0.301447 +192.0325 0.150897 +193.04 0.870593 +194.0478 1.531829 +209.0587 78.208782 +210.0671 1.037293 +212.0584 1.069385 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026240000039479128 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.045 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +153.0224 9.707242 +254.0446 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +292.9829 100 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +53.0385 3.239671 +58.0652 1.330472 +65.0385 8.443398 +66.0337 12.563444 +67.0291 12.15677 +67.0417 8.162334 +77.0386 17.798978 +80.0494 42.612268 +82.0651 93.799347 +83.0603 10.296195 +91.0539 3.979819 +92.0494 17.742722 +93.0573 12.970656 +94.0654 1.146695 +95.0492 2.483807 +98.0598 1.711333 +105.0445 6.111079 +107.0603 89.579804 +115.0541 8.733485 +116.0494 2.533487 +117.0574 3.737039 +118.0525 4.496778 +118.0651 10.987263 +119.0603 24.286089 +125.0709 24.344565 +129.0698 3.95155 +131.0602 5.908065 +139.0545 2.157046 +140.049 3.331228 +141.0571 4.965367 +142.0651 20.37687 +143.0603 29.623412 +146.0602 1.281701 +154.0651 1.367327 +155.0601 1.784562 +156.0682 5.250233 +156.0808 9.573748 +157.0765 1.116879 +158.0832 2.586196 +159.0916 10.553083 +166.0652 6.913477 +167.073 8.37428 +168.0682 70.645791 +173.1081 3.363345 +181.0759 19.627227 +182.0838 80.355337 +183.0916 82.221787 +184.0874 1.883804 +185.0945 5.02879 +198.1024 4.881487 +200.1177 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +56.0495 0.796951 +71.0603 0.481695 +72.0683 0.160043 +84.0556 10.280356 +90.0338 0.132946 +92.0494 0.143716 +93.0575 0.159477 +97.0634 0.69004 +98.0712 1.025916 +99.0553 1.744124 +99.0664 0.126683 +105.0445 0.130801 +106.065 0.2826 +107.0603 0.305129 +110.0596 0.13169 +113.0028 0.19801 +114.0105 0.526231 +119.0478 0.174751 +119.0601 0.338915 +120.0556 0.111213 +122.071 0.121294 +126.0105 7.671416 +127.0183 0.693104 +128.0261 9.761332 +131.0603 0.256479 +132.0557 0.256018 +132.0683 0.133038 +133.0633 0.638269 +133.076 1.69063 +134.0712 0.581623 +139.0058 0.389959 +140.0135 0.121254 +140.0263 0.191866 +141.0213 2.02217 +144.0211 0.235483 +144.9925 0.307428 +146.0587 1.367217 +146.0712 4.849449 +147.0665 3.686157 +147.0788 0.254752 +148.0869 1.496944 +151.0183 1.021787 +152.0137 0.228406 +153.0213 0.461956 +154.0167 0.180002 +155.0368 0.171817 +158.0711 1.648664 +159.0666 0.387141 +159.079 1.30832 +160.087 0.238242 +166.0165 0.118143 +166.029 0.104433 +167.0005 0.132891 +167.0245 0.583406 +167.037 2.12851 +168.032 0.28818 +168.0443 0.107339 +169.052 0.100305 +173.0821 4.964923 +174.09 12.387142 +175.0977 100 +176.0821 0.284638 +180.0324 0.555246 +181.0275 2.380478 +181.0397 0.233581 +191.0932 0.209298 +192.0322 0.120282 +193.0399 0.709705 +194.0479 1.384001 +195.0321 0.139228 +195.0433 0.36987 +209.0588 76.650548 +210.0665 0.97786 +212.0583 0.985152 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +66.0338 0.254213 +80.0494 0.791953 +82.0651 4.043266 +83.0604 0.328966 +92.0493 0.107923 +93.0571 0.233007 +94.0651 0.210019 +107.0604 6.882393 +118.0649 0.590344 +119.0603 0.509113 +125.0709 2.150128 +142.0652 0.694723 +143.0604 1.414512 +143.0729 0.195647 +156.0808 0.29797 +159.0917 0.892563 +166.0654 0.113039 +167.0736 0.128923 +168.0682 0.824016 +173.107 0.111356 +182.0838 0.911242 +183.0917 7.39713 +184.0871 0.175008 +185.0947 0.274348 +198.1017 0.181293 +199.1101 0.143218 +200.1182 100 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +80.0495 0.216324 +82.0651 0.65638 +107.0603 3.405016 +118.0651 0.436711 +125.0709 0.305187 +142.0651 0.299429 +143.0603 0.801658 +143.073 0.121782 +159.0916 0.56092 +168.0681 0.198885 +173.1073 0.230869 +182.0836 0.119151 +183.0916 2.29231 +184.0868 0.123223 +185.0947 0.304713 +198.1023 0.140487 +200.1182 100 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +53.0383 0.488909 +58.065 0.457809 +65.0385 0.512975 +66.0338 2.06419 +67.0291 1.019348 +67.0416 1.016007 +77.0386 1.26353 +80.0494 6.230336 +82.0651 21.011009 +83.0604 1.84405 +92.0495 2.10419 +93.0573 1.72705 +107.0603 26.820973 +115.0544 0.824842 +117.0571 0.373167 +118.0527 0.557997 +118.0651 2.796694 +119.0604 4.317034 +125.0709 8.42984 +129.0703 0.629442 +131.0598 0.535205 +132.0803 0.311888 +140.0496 0.32295 +142.0651 4.042479 +143.0605 6.682856 +143.0726 1.097484 +156.068 0.325895 +156.0809 1.845792 +158.0966 0.645846 +159.0915 3.805965 +166.0655 1.299861 +167.0731 1.339703 +168.0681 9.93366 +173.1078 0.797835 +181.0758 1.246047 +182.0838 11.06589 +183.0916 29.374327 +184.0865 0.599559 +185.0947 1.223575 +198.1032 0.667979 +200.1182 100 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 118 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +51.023 0.510537 +66.0461 0.356094 +68.9971 1.081871 +77.0384 1.093236 +78.0338 1.378403 +78.0466 0.609569 +79.0544 0.803143 +89.0385 5.760295 +91.0418 0.763631 +91.0544 1.783882 +92.0256 0.893763 +92.049 0.411672 +102.0337 0.807979 +102.0464 0.481977 +103.0416 1.126799 +103.0544 2.047073 +104.0495 5.142734 +105.0335 2.442768 +105.045 0.385732 +105.0574 0.519446 +106.0649 0.865875 +107.0491 1.253021 +108.0448 0.378788 +114.0339 5.354135 +115.0418 0.510458 +115.0545 0.889245 +116.0494 5.962866 +117.0335 1.961647 +117.0574 1.650309 +118.0415 2.725289 +119.0365 2.377453 +120.0444 8.160108 +121.0522 0.58808 +121.0648 0.961446 +127.0417 3.227194 +128.0494 3.875281 +129.0333 2.926077 +129.0447 16.662872 +130.0287 3.324937 +130.04 14.057132 +131.0361 0.708533 +131.0493 1.425398 +131.061 0.918794 +132.0444 3.52559 +133.0282 2.333798 +133.0522 14.109158 +134.036 1.687927 +134.06 15.076517 +140.0493 1.24504 +141.0446 5.989669 +142.0526 0.773141 +143.0365 2.662121 +143.0604 6.48435 +144.0444 8.652328 +145.0283 2.682772 +145.0522 8.136946 +146.0237 4.038172 +146.06 1.306847 +147.0428 0.405943 +148.0519 0.521279 +154.0284 1.476166 +155.036 1.358436 +155.0604 6.48178 +156.0444 66.049017 +157.0278 1.398858 +157.0521 1.413599 +158.036 0.497573 +159.0315 1.300318 +159.0554 2.055244 +160.0398 1.423897 +162.0316 1.620287 +168.0447 0.500533 +169.0394 3.759046 +170.0242 0.525993 +170.0473 4.710608 +170.0604 0.725643 +171.0553 12.199085 +172.0392 100 +173.0473 1.946184 +177.054 1.256161 +181.0403 1.677753 +182.0474 4.346641 +183.0553 26.787395 +184.0393 1.747594 +186.0557 0.863505 +187.0501 1.307788 +197.0347 1.520179 +199.0502 17.984579 +200.0341 30.485963 +201.042 4.402335 +210.042 2.941202 +211.0505 3.847156 +217.077 0.822789 +218.0833 1.876899 +220.0764 0.597068 +227.0451 0.851952 +229.0754 1.342963 +232.0752 1.199115 +233.0716 1.50513 +242.0325 4.370151 +244.0876 2.448199 +245.0711 4.964057 +245.097 0.993676 +246.0792 1.623063 +247.0865 0.614538 +256.0871 0.555527 +257.0702 1.060352 +258.0791 0.876339 +259.0878 1.172689 +272.0819 13.731337 +273.0663 7.46966 +274.0742 3.306971 +275.0814 2.717826 +284.0781 0.454717 +300.0769 15.923055 +301.0838 5.145675 +314.0909 0.369168 +328.0717 27.063964 + +# SampleName = Perfluoroundecanoic acid +# InChI = InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34) +# InChIKey = SIDINRCMMRKXGQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0458920000028229 +# MSLevel = MS2 +# IonizedPrecursorMass = 562.9568 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +518.9658 100 + +# SampleName = 8:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1- +# InChIKey = WHZXTVOEGZRRJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.045175999957791646 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.9727 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +392.9755 100 + +# SampleName = MCPB +# InChI = InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +# InChIKey = LLWADFLAOKUBDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.048 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110011100110000100001001100001010001100011011001011110101101111000000000000000000000000000 +141.0112 100 +158.9786 30.645934 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026240000039479128 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.045 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +153.0223 10.338527 +254.045 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0652 0.900139 +84.0444 27.482252 +138.0794 0.408921 +153.1023 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026240000039479128 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.045 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +153.0223 100 +207.0439 14.36967 +210.0435 15.801433 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +233.001 0.117118 +261.0321 100 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +134.0599 0.375766 +143.0604 0.371559 +145.0282 0.142945 +162.0549 0.151741 +171.0559 0.128859 +172.0395 1.039014 +177.0552 0.200863 +201.0659 0.65248 +203.0815 0.103321 +210.0667 0.522724 +216.0652 0.495445 +287.0817 0.50813 +289.097 0.209256 +303.0754 0.690762 +312.0781 0.164494 +314.0917 0.564115 +315.0975 0.331656 +316.108 3.376883 +317.0923 0.498074 +328.106 0.177194 +329.0796 2.614375 +340.07 0.271528 +344.103 33.987716 +346.1186 2.018237 +372.0984 100 + +# SampleName = MCPB +# InChI = InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +# InChIKey = LLWADFLAOKUBDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.048 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110011100110000100001001100001010001100011011001011110101101111000000000000000000000000000 +141.011 100 + +# SampleName = MCPB +# InChI = InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +# InChIKey = LLWADFLAOKUBDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.048 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110011100110000100001001100001010001100011011001011110101101111000000000000000000000000000 +141.0109 100 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +78.0106 1.691029 +92.0262 3.787808 +115.9665 0.116238 +118.0418 0.115739 +120.0576 2.493796 +125.9509 0.158509 +127.9664 0.358459 +128.0261 0.277925 +139.9666 0.125373 +141.9821 0.154345 +146.0366 2.552437 +153.9819 14.705493 +164.9865 0.177694 +182.0133 29.223353 +184.0293 0.146235 +185.0241 0.201774 +199.04 0.154076 +200.0238 2.241039 +217.99 0.743048 +225.055 0.137981 +233.0008 100 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9897 100 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.0802 0.42802 +210.0915 0.97973 +236.0707 1.575277 +253.0973 100 +254.0817 0.258758 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0494 0.735127 +62.9996 8.559354 +63.9949 0.343037 +72.0443 0.578378 +78.0105 10.229336 +79.9897 0.751574 +80.0261 0.580732 +82.0652 0.850994 +84.0805 0.51561 +92.0262 100 +97.9563 0.265744 +98.0001 0.944122 +98.9841 0.722303 +99.9947 0.59974 +106.0053 2.06956 +109.0049 0.752838 +115.9663 0.419267 +116.9502 3.332971 +118.0052 1.159229 +118.0417 0.543394 +120.0209 0.880463 +120.0576 4.595957 +123.9714 1.428957 +124.016 1.146213 +125.9505 1.861441 +126.9708 0.434932 +127.9662 1.815794 +128.0259 1.641188 +136.0157 1.937302 +141.9819 2.475075 +153.9819 14.446311 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +134.06 0.444943 +143.0604 0.255011 +145.0282 0.154964 +171.0556 0.138347 +172.0394 1.074316 +177.0548 0.239848 +201.0659 0.586838 +210.0661 0.452835 +216.0656 0.474517 +287.0814 0.520075 +289.0971 0.222774 +303.0766 0.834776 +313.0593 0.179804 +314.0922 0.598029 +315.0761 0.160581 +315.1003 0.302102 +316.1081 3.695319 +317.0922 0.486339 +329.0794 2.542744 +340.0714 0.252695 +344.103 35.413264 +345.0871 0.14192 +346.1187 2.068945 +372.0979 100 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +56.013 0.432035 +72.0445 100 +83.024 3.092308 +85.076 10.411604 +109.076 10.129036 +124.0631 0.903064 +137.0709 4.810855 +138.0787 4.213034 +150.1025 3.222067 +152.082 2.880387 +156.0531 0.241857 +167.1054 1.697499 +180.1135 0.297964 +182.1288 10.146148 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +56.0495 1.088217 +62.9996 4.999769 +63.9949 0.232444 +67.0543 0.410704 +72.0445 0.496649 +78.0105 10.748257 +79.9898 0.360833 +80.0262 0.75836 +82.0652 0.802802 +84.0807 0.541074 +92.0262 100 +98.0004 0.306603 +99.9943 0.232472 +106.0053 1.6256 +109.0051 0.270759 +115.9663 0.630587 +116.9503 4.538778 +118.0052 0.902157 +118.0419 1.4295 +120.021 1.104299 +120.0575 8.886911 +123.9714 0.89138 +124.0158 0.785698 +125.9506 2.705684 +126.9712 0.524744 +127.9663 2.004794 +128.026 1.948428 +136.0158 2.163409 +141.9819 3.181681 +143.9611 0.463174 +153.9819 41.98125 +155.9973 0.208434 +171.9924 0.307031 +182.0129 0.550747 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +165.07 0.756025 +167.0731 2.54359 +179.0733 0.243866 +180.0809 100 +181.0887 3.695506 +182.0964 32.975665 +192.0808 0.642467 +193.0888 0.573138 +208.0761 0.666091 +209.0838 0.12257 +210.0914 14.955505 +253.1062 0.732982 + +# SampleName = 3,5,6-Trichloro-2-pyridinol +# InChI = InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) +# InChIKey = WCYYAQFQZQEUEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020723999995198028 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.9129 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000010000010000100010010010001000100001100000010010100011000001000001100011111000000000000000000000000000 +195.9123 100 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0442 2.572337 +182.1288 3.218459 +195.1602 0.872092 +239.1504 100 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +153.1023 100 +233.0686 4.374793 +261.0998 28.97388 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +56.0131 0.196128 +58.0652 0.268574 +71.0605 0.150021 +72.0445 100 +83.0241 2.398621 +85.0761 10.598718 +109.0761 8.933112 +124.0631 0.704282 +137.071 4.54367 +138.0788 4.383061 +139.0867 0.225688 +150.1027 2.838907 +152.0818 2.469385 +156.0526 0.361268 +166.0974 0.286829 +167.1053 2.068154 +180.1125 0.30458 +182.129 9.769971 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026571999967472948 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.9664 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9891 100 +218.986 17.719103 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +200.1182 100 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +200.1181 100 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +53.0385 2.814832 +58.065 1.221156 +65.0385 6.758219 +66.0338 10.143957 +67.029 10.130171 +67.0416 5.995203 +77.0385 14.608577 +80.0495 34.119147 +82.0651 83.672703 +83.0603 10.007269 +91.0542 3.291802 +92.0494 15.401516 +93.0572 11.824313 +94.0651 1.346293 +95.049 2.058172 +95.0603 0.891401 +98.06 0.866362 +105.0447 4.211916 +107.0603 82.484153 +115.0542 7.690012 +116.0495 2.52753 +117.0572 2.48381 +118.0525 4.001148 +118.0651 9.555913 +119.0603 21.684815 +123.079 1.052541 +125.0709 19.918125 +129.0698 3.970615 +131.0603 5.694736 +132.0807 0.827606 +139.0543 1.10741 +140.0495 2.842669 +141.0572 3.488289 +142.065 16.338434 +143.0603 22.964111 +143.0729 3.844407 +146.0602 0.587941 +154.0651 1.287232 +155.0602 1.331965 +156.0681 4.356552 +156.0807 7.326742 +157.0761 1.511383 +158.0838 1.754597 +158.0962 1.66544 +159.0916 7.873934 +166.0651 6.660955 +167.0728 7.383926 +168.0682 70.901959 +173.1072 2.278489 +181.076 16.468477 +182.0838 65.502218 +183.0916 72.140806 +184.0866 2.284789 +185.0946 4.053609 +198.1025 4.390401 +199.1108 1.150163 +200.1182 100 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +165.0701 0.173755 +167.0724 0.171457 +180.0808 100 +181.0886 3.51354 +182.0964 24.521588 +192.0808 0.676958 +193.0884 0.125427 +208.0757 3.722483 +210.0914 56.599055 +236.0706 5.686736 +253.0977 0.149856 +254.0813 2.397944 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +53.0386 0.439139 +58.065 0.330801 +65.0386 0.764397 +66.0338 1.941867 +67.0291 1.046705 +67.0416 0.90732 +77.0385 0.942437 +80.0495 6.214159 +82.0652 22.807801 +83.0604 2.026087 +91.0542 0.267375 +92.0495 2.094419 +93.0573 1.913288 +94.0653 0.55667 +95.0602 0.240738 +105.0448 0.343679 +107.0604 27.577593 +115.0542 0.929883 +117.0576 0.376708 +118.0528 0.626281 +118.0651 2.957281 +119.0604 4.353237 +123.0794 0.337456 +125.0709 8.878075 +129.0698 0.433781 +131.0604 0.699983 +142.0651 3.466569 +143.0603 7.258198 +143.0729 1.184754 +155.0607 0.187744 +156.068 0.306263 +156.0809 1.5413 +158.0835 0.309233 +158.0966 0.710873 +159.0917 3.969889 +166.0652 1.441314 +167.073 1.303487 +168.0682 9.492738 +173.1074 0.755429 +181.0762 1.091684 +182.0839 10.49205 +183.0917 28.643416 +184.0866 0.295991 +185.0949 1.197143 +198.1027 0.86829 +199.1104 0.237904 +200.1183 100 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +82.065 0.286722 +107.0603 0.509992 +125.0708 0.156654 +159.0917 0.120737 +183.0916 0.514308 +184.0862 0.134455 +200.1182 100 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +56.0131 0.183785 +58.0651 0.164392 +72.0444 100 +83.024 1.796664 +85.076 8.473458 +109.076 4.546452 +137.0709 6.275686 +138.0787 2.061078 +150.1025 4.119996 +152.0818 0.775968 +166.0971 0.277403 +167.1053 2.512506 +168.1135 0.287255 +180.1131 0.31417 +182.1289 41.484515 +195.1601 1.44546 +239.1514 0.355741 + +# SampleName = MCPB +# InChI = InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +# InChIKey = LLWADFLAOKUBDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.048 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110011100110000100001001100001010001100011011001011110101101111000000000000000000000000000 +141.0116 100 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0444 50.343457 +166.0975 0.536325 +182.1288 73.551394 +195.1603 6.656524 +239.1499 100 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0417 1.90684 +56.0494 3.319154 +58.0651 30.342733 +65.0385 2.675023 +66.0464 10.022893 +67.0416 1.483912 +67.0542 9.850357 +68.0494 7.730557 +79.0543 3.907352 +80.0496 3.422993 +81.0336 3.103752 +81.0573 8.683397 +81.0699 6.737751 +82.0651 25.813599 +83.0604 1.597277 +88.9928 1.656295 +91.0542 1.713817 +93.0696 3.077403 +94.0413 100 +94.0652 29.348858 +95.0491 7.149565 +95.0729 23.438888 +96.0552 0.802775 +97.076 22.218589 +98.0839 4.24995 +99.055 1.513436 +102.0376 0.924781 +108.0807 18.892168 +110.0964 59.31614 +130.0558 1.898688 +138.0911 1.702245 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 142 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +68.0133 0.360797 +78.0338 0.365838 +79.0545 0.617368 +82.0288 0.695134 +83.0128 0.401825 +89.0386 1.619034 +91.0543 1.291115 +102.0461 0.31771 +103.0417 0.448378 +103.0543 1.406923 +104.0495 0.776034 +105.0336 0.832351 +106.0653 1.140051 +107.0492 1.929634 +114.0338 1.784687 +116.0497 1.641297 +117.0574 0.707154 +118.0415 1.630324 +119.0367 0.792081 +119.049 0.441223 +120.0445 6.896063 +121.0525 0.332557 +121.0648 1.15368 +127.0417 1.367922 +128.0494 0.590052 +129.0337 2.360777 +129.0448 11.494664 +130.029 1.272142 +130.04 6.784086 +130.0527 0.98368 +130.065 0.751401 +131.0366 0.742451 +131.0491 1.244894 +131.0604 0.803961 +132.0446 2.206029 +133.0283 1.162788 +133.0523 9.063441 +134.0601 21.444492 +141.0448 5.682195 +142.0527 0.413504 +143.0364 2.23877 +143.0604 11.304752 +144.0445 1.860034 +145.0285 4.315863 +145.0524 7.492076 +146.0239 0.965228 +146.0603 0.830258 +147.0439 0.956265 +148.0522 0.425241 +155.0603 3.328533 +156.0444 28.691946 +157.0284 2.728829 +157.0517 0.796464 +158.0366 0.335226 +158.0606 0.381658 +159.0316 0.851667 +159.0555 1.705255 +160.0395 1.04316 +160.0753 0.593393 +160.0875 0.472012 +161.0471 0.645637 +161.071 1.394356 +162.0314 1.158825 +162.0548 0.469459 +169.0397 9.702765 +170.0231 0.532504 +170.0477 2.750359 +170.0602 0.749693 +171.0317 1.263114 +171.0554 7.183774 +172.0394 40.212565 +173.0471 4.047072 +174.0553 0.62969 +175.039 0.413161 +176.0705 0.350082 +177.0547 3.245895 +182.0475 4.031557 +182.0714 2.707184 +183.0553 67.037403 +184.0395 1.944397 +185.0241 0.491099 +186.0551 2.108222 +187.0503 3.34506 +195.0546 0.575434 +197.0345 0.690909 +197.0713 0.948772 +198.0423 0.765342 +198.0784 0.406798 +199.0502 16.975507 +200.0343 26.509575 +201.0421 21.346114 +201.0658 4.129595 +207.055 0.748199 +210.0425 7.240738 +210.0662 2.430091 +211.0503 5.264253 +216.0656 6.760918 +218.0844 0.662234 +227.0451 0.931482 +229.0759 0.646724 +231.0917 1.239751 +232.0753 0.789304 +232.0877 0.383364 +233.071 0.811269 +235.0628 0.462102 +242.0324 13.067066 +244.0871 2.481342 +245.0709 2.781046 +246.0792 2.72547 +247.0868 1.311981 +257.0714 0.867875 +258.0788 1.255412 +259.0866 1.168514 +260.0715 0.815294 +261.0783 1.681343 +261.1024 0.603588 +262.0867 0.73456 +271.0859 0.743835 +272.0819 17.102142 +273.0661 12.406587 +273.0898 11.670882 +274.074 4.47013 +275.0816 4.043335 +283.0741 0.463759 +284.0813 1.71208 +285.0893 0.881982 +286.0723 0.718298 +287.0812 2.915825 +288.0665 1.212603 +288.0892 0.555545 +288.1128 0.579507 +289.0971 0.698348 +300.0768 18.786945 +301.0848 33.702361 +312.0771 1.283587 +314.0922 1.257024 +315.1005 0.940972 +316.1074 0.638142 +328.0718 49.272314 +329.0797 100 +344.1033 7.414292 +372.1091 2.411851 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0445 100 +83.024 0.520928 +85.076 1.927235 +109.0761 0.832168 +137.071 2.723234 +138.0787 0.204439 +150.1026 1.542454 +166.0978 0.31406 +167.1054 0.727016 +182.1289 90.879661 +195.1603 3.543438 +239.1494 6.722793 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0444 7.268962 +137.0709 0.103208 +150.1024 0.182008 +166.0975 2.791937 +167.1054 0.107834 +182.1289 100 +194.0925 0.693981 +195.1605 40.327811 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.0939 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +142.0408 66.82979 +168.0561 69.987914 +212.0467 100 +312.0776 52.807442 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +200.1182 100 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 138 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +65.0387 0.401286 +68.9971 0.625314 +77.0385 0.938575 +78.0338 0.93328 +78.0464 0.819728 +79.0417 0.351581 +79.0544 0.658766 +82.0288 0.326906 +89.0386 5.161159 +90.0466 0.493943 +91.0416 0.969966 +91.0541 1.243784 +92.0494 0.463897 +102.0338 0.538952 +102.0464 0.75822 +103.0415 1.021735 +103.0542 1.434321 +104.0495 3.93095 +105.0334 1.914571 +105.0574 0.448393 +106.0653 0.545123 +107.0492 1.043471 +114.0338 4.009942 +115.0415 0.641728 +115.0544 0.837553 +116.0495 5.374184 +117.0336 1.328486 +117.0574 1.222604 +118.0414 2.539084 +118.0654 0.379522 +119.0366 2.51204 +119.049 0.639217 +120.0444 6.430388 +121.0286 0.442721 +121.0648 0.815222 +127.0417 2.259257 +128.0495 4.05992 +129.0338 2.321568 +129.0447 14.656185 +130.029 2.742195 +130.04 14.0716 +131.0362 0.338152 +131.0491 0.835136 +131.0602 0.847136 +132.0444 3.062882 +133.0285 2.263201 +133.0522 14.47929 +134.0361 1.387132 +134.0601 13.086332 +140.0496 1.168759 +141.0447 5.442007 +142.0528 0.872238 +143.0366 2.802487 +143.0604 5.71469 +144.0444 7.212763 +145.0283 2.091442 +145.0522 7.670102 +146.0237 3.884838 +146.0599 0.826153 +147.0444 0.530783 +148.0522 0.395307 +154.0285 1.149565 +154.0525 0.82709 +155.0364 0.860952 +155.0604 5.652138 +156.0443 66.033047 +157.0284 1.008972 +157.052 1.288477 +158.0365 0.525082 +159.0316 1.158136 +159.0551 1.63687 +160.0393 1.130235 +162.0311 1.206269 +168.0438 0.46243 +169.0395 3.333868 +170.0233 0.351424 +170.0474 4.884035 +170.0595 0.55782 +171.0552 11.012141 +172.0393 100 +173.0471 1.146152 +177.0547 1.139301 +181.0394 1.455661 +182.0473 3.693515 +182.0716 0.95485 +183.0552 25.470834 +184.0393 1.710563 +186.0425 0.425827 +186.055 1.376095 +187.0503 1.187644 +197.0346 1.483176 +198.0428 0.708357 +199.0502 15.905638 +200.0342 29.674176 +201.0421 4.267526 +201.0656 0.436886 +204.0807 0.387758 +205.0759 0.433231 +210.0423 2.467669 +210.0666 0.390907 +211.0501 3.887794 +216.0657 0.347915 +217.0761 0.579442 +218.0839 1.766234 +220.0749 0.498452 +227.0448 1.081356 +229.0766 0.983471 +231.0901 0.398347 +232.0749 0.705464 +232.0877 0.477485 +233.0705 1.724212 +242.0322 4.539291 +244.0867 2.584488 +245.0709 4.85385 +246.0786 1.587935 +247.0867 0.751363 +256.0882 0.54341 +257.0708 0.89041 +258.0793 0.845487 +259.0868 0.952555 +260.0698 0.27365 +261.0793 0.491166 +262.0867 0.358426 +272.0818 12.601586 +273.0659 6.032393 +273.0893 2.278712 +274.0732 3.181029 +275.0811 2.091526 +283.0744 0.504702 +284.0818 0.616992 +287.0811 0.876883 +288.0649 0.319684 +300.0767 16.298615 +301.0844 5.586083 +328.0716 25.011661 +329.0799 4.199601 +372.1096 1.411598 +390.11 0.306844 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0445 100 +83.0238 0.283375 +85.076 1.95865 +109.076 0.798209 +137.0711 2.645761 +138.0784 0.265318 +150.1029 1.317908 +166.0972 0.289313 +167.1052 0.834784 +182.1289 93.900147 +195.1604 4.136154 +239.1511 10.292926 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 211 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +53.0385 0.315224 +65.0386 0.402901 +67.0543 0.337636 +71.0491 0.324357 +75.044 0.402474 +77.0386 1.106119 +79.0542 2.553429 +80.0494 0.481906 +81.0335 2.113936 +81.0698 1.009451 +82.0652 0.278971 +91.0542 2.366762 +92.0496 0.267165 +93.0336 0.248264 +93.0573 0.277789 +93.0698 0.372402 +94.0414 0.390718 +94.0651 1.277732 +95.0491 0.733829 +96.057 1.601318 +97.0647 0.654899 +101.0597 0.252049 +103.0541 0.364192 +105.0335 0.303955 +105.0445 0.506534 +105.0699 0.832348 +106.0414 0.217821 +106.0651 0.911916 +107.0491 0.969352 +108.0569 1.289189 +108.0807 0.639566 +109.0285 0.612172 +109.0647 4.288976 +111.044 1.586883 +111.0804 1.220179 +113.0232 0.386979 +113.0597 0.777413 +115.0542 1.684474 +116.062 0.423034 +117.0571 0.383265 +117.0699 1.204237 +118.065 1.669704 +120.0807 1.388424 +121.0283 0.46264 +121.0648 1.140804 +122.0362 3.070304 +122.0724 0.481769 +123.0438 0.216385 +123.0804 0.438611 +124.0518 3.56455 +128.0463 0.305219 +129.0699 0.824935 +130.065 2.345203 +131.049 0.434668 +131.0729 7.006698 +131.0853 0.559643 +132.0569 0.51377 +132.0807 3.387583 +133.0522 0.186734 +133.0643 0.294452 +134.036 0.377968 +135.0436 0.515028 +135.0804 0.539043 +136.0756 0.618225 +137.0231 1.191162 +137.0594 0.618905 +137.0958 0.203584 +139.0753 13.048376 +141.0184 0.347433 +142.065 1.87138 +143.0487 0.575108 +143.0729 8.596229 +144.0566 0.467679 +144.0807 3.872026 +145.0524 0.223829 +145.0645 0.414048 +145.0886 0.738177 +146.0599 1.06194 +146.0964 0.633442 +147.0678 1.138764 +147.0804 2.838261 +148.0756 2.658058 +149.0597 1.455972 +150.091 0.493129 +151.0387 0.967708 +152.0467 14.972696 +154.0621 0.264988 +155.0734 0.17961 +156.0416 0.982392 +156.0809 0.724569 +157.0884 0.757209 +158.0597 0.964466 +158.0962 0.29327 +159.0678 19.034582 +160.0755 8.160384 +161.0596 0.684982 +161.0834 3.306747 +162.0913 1.818814 +164.107 0.528834 +166.086 0.254566 +167.0701 4.744513 +170.0601 0.345627 +172.0757 2.030298 +173.0834 3.021737 +174.0913 100 +175.075 0.655077 +175.0947 0.889241 +176.1069 0.628612 +178.0861 0.629809 +179.0696 0.248254 +182.0962 0.292336 +183.0673 0.390201 +184.0364 0.385228 +184.0756 1.230281 +185.0837 1.258121 +186.0912 3.513634 +187.0991 1.614337 +188.0695 0.28127 +188.1069 3.75586 +190.0862 0.949879 +192.1018 3.42926 +195.0652 83.294628 +196.069 0.532594 +197.0832 0.978617 +198.0911 1.936767 +199.0865 1.313371 +199.0991 1.003119 +200.1069 3.614619 +201.1024 0.872345 +204.1017 2.169094 +205.0884 0.274369 +210.0914 1.795292 +211.0994 0.860584 +212.0947 0.569303 +212.1067 1.355682 +213.1019 0.778103 +214.1099 1.07771 +215.1179 1.026007 +216.102 0.188301 +219.1047 0.293792 +221.0827 0.370332 +222.0913 0.699646 +222.1125 0.197871 +223.0988 1.160734 +224.1069 2.440226 +224.1275 0.472687 +225.1025 0.428351 +225.1152 0.282391 +226.1225 0.911876 +227.1177 1.797387 +229.1338 0.247513 +230.0973 0.203959 +233.1198 0.201625 +234.091 0.548916 +235.0993 0.53646 +236.0935 0.267129 +236.1067 1.651559 +236.1278 1.836624 +237.1019 0.867495 +237.1149 1.007376 +238.1101 0.56636 +238.1225 1.992807 +239.1178 1.352566 +239.1304 0.478623 +245.1192 0.244814 +246.0905 0.323723 +247.0992 0.748304 +248.1068 2.0493 +249.103 0.184217 +249.1146 0.532609 +250.1102 0.487041 +250.1226 1.049687 +251.1177 3.365801 +252.1258 0.299115 +252.1372 0.229293 +253.1333 1.128104 +260.1066 1.097549 +261.1146 2.026214 +262.1223 2.441972 +263.1304 0.488943 +264.1016 0.715385 +264.1259 0.540976 +264.1383 0.619225 +265.1332 2.473404 +266.1419 0.511847 +267.1484 0.652642 +272.1072 0.259046 +273.1143 0.615506 +274.0859 0.328979 +274.1227 1.409521 +275.1309 0.422521 +276.102 0.465187 +276.138 2.484805 +278.1173 0.310627 +279.1495 0.305127 +288.1374 0.712041 +289.1098 0.349828 +290.1171 0.459332 +291.1486 0.673079 +294.1498 0.195313 +304.1336 0.724975 +305.1647 0.891864 +306.1121 0.378658 +333.1597 0.387436 +336.1586 0.675733 +350.1622 0.931258 +363.169 0.321511 +365.1855 2.26361 +382.1879 0.367693 +395.1962 0.328092 +448.2038 0.351675 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043139999888808234 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.0914 1.971403 +176.1067 0.11861 +178.0862 0.11216 +188.1069 0.236937 +190.0861 0.189742 +192.1018 1.723954 +195.0651 11.932705 +195.9597 0.100196 +200.1068 0.321806 +201.1017 0.106601 +204.1016 0.730934 +207.1019 0.10618 +212.1066 0.226653 +214.11 0.173733 +215.1176 0.618476 +222.1127 0.256226 +224.128 2.055652 +227.1175 0.119041 +229.1332 0.248528 +236.128 5.881304 +242.1386 0.556173 +248.1079 0.142196 +254.1384 0.329121 +262.1224 0.178219 +274.1218 0.120493 +276.1379 0.290949 +288.1381 0.561236 +290.1171 0.36096 +304.1329 0.287212 +305.1643 0.326389 +316.1328 0.376985 +322.1432 0.763385 +333.1593 0.809654 +334.1433 0.550002 +336.159 1.977626 +337.1304 0.677946 +337.1899 0.17538 +338.1022 0.267635 +348.159 1.932473 +353.1253 0.939689 +354.1694 0.571203 +365.1856 13.38611 +366.1695 1.369178 +368.1489 7.699335 +368.1848 1.497927 +379.2015 0.296651 +380.1852 1.674256 +381.1802 0.27451 +386.1954 0.282781 +395.1966 0.91326 +397.212 86.442004 +402.1537 0.386802 +404.1699 1.777924 +413.2066 1.314136 +416.1706 0.450113 +422.181 0.178501 +434.1805 2.715535 +436.1963 17.432655 +437.1999 0.265713 +448.1962 100 +449.1995 1.535544 +548.2277 0.473162 +559.2432 0.440079 +560.2274 1.367619 +577.2542 25.672151 +580.2536 0.854091 +581.2482 0.149003 +591.2695 2.54842 +592.2535 2.265124 +593.2493 0.359359 +594.2554 0.330146 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +78.0105 2.056588 +92.0262 4.203954 +115.9665 0.15595 +118.0057 0.104046 +118.0419 0.126959 +120.0575 2.603491 +127.9664 0.401853 +128.0265 0.253915 +139.9664 0.158906 +141.9822 0.119477 +146.0366 2.664394 +153.982 15.027354 +164.9863 0.162557 +182.0133 29.05927 +184.0293 0.197815 +185.0245 0.147708 +199.04 0.219222 +200.024 2.305083 +217.9901 1.002852 +225.0561 0.111472 +233.0008 100 + +# SampleName = Ifosfamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = HOMGKSMUEGBAAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004289999992579396 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +62.9997 0.133492 +78.0106 1.95553 +92.0261 3.162236 +120.0574 1.080598 +127.9667 0.141504 +146.0366 0.345649 +153.9819 3.087813 +182.0132 6.193515 +200.0237 2.129433 +217.9894 0.164859 +233.0007 13.439384 +261.0321 100 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0441 2.948813 +182.129 3.623995 +195.16 0.744849 +239.1505 100 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +56.0132 0.62648 +58.0653 0.22552 +69.0574 0.629746 +71.0602 0.507566 +72.0445 100 +83.024 3.175158 +85.076 9.993149 +109.0761 10.484807 +123.055 0.262434 +124.0632 1.113202 +137.071 2.138529 +138.0787 4.221887 +150.1025 0.787175 +152.0819 3.847336 +156.0525 0.346878 +167.1045 0.343828 +182.1285 1.300934 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0444 100 +83.0239 1.609626 +85.076 7.733578 +109.076 4.803975 +137.0709 6.591147 +138.0788 2.235716 +150.1026 5.053797 +152.082 1.008793 +166.0976 0.279188 +167.1055 2.844181 +168.1128 0.194605 +182.1287 39.448661 +195.1607 1.627221 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0444 6.852378 +150.1024 0.294233 +166.0976 3.155773 +167.1046 0.151584 +182.129 100 +194.0928 0.739593 +195.1606 40.483566 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0445 48.073829 +137.0711 0.154957 +150.1028 0.176082 +166.0973 0.522734 +167.1048 0.159186 +182.1289 70.469712 +194.0929 0.145798 +195.1605 6.204881 +239.1505 100 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +56.013 0.534384 +58.065 0.225013 +69.0573 0.418231 +71.0604 0.355471 +72.0444 100 +83.024 2.780277 +85.0761 9.751564 +109.0761 10.211964 +123.0553 0.203914 +124.0631 0.980338 +137.071 2.093443 +138.0788 3.905947 +139.0866 0.267737 +150.1027 1.174376 +152.0819 3.332885 +156.0531 0.59056 +166.0975 0.313867 +167.1053 0.409009 +180.1132 0.170148 +182.1287 1.342038 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +80.0497 0.303327 +82.0652 0.664259 +107.0604 4.328734 +118.0654 0.342438 +143.0604 0.845355 +159.0919 0.718619 +183.0916 3.009421 +185.0947 0.441446 +200.1184 100 + +# SampleName = Pyrimethanil +# InChI = InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) +# InChIKey = ZLIBICFPKPWGIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1182 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +82.0651 0.413651 +107.0603 0.488611 +125.0707 0.126679 +143.0606 0.118539 +183.0914 0.619446 +184.0865 0.14979 +200.1183 100 + +# SampleName = 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1 +# InChIKey = PRGQOPPDPVELEG-KBPBESRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.0807 4.352614 +182.097 0.554424 +208.0761 0.91181 +210.0914 18.454825 +236.0707 29.545205 +253.0973 100 +254.0812 10.590034 +271.1079 4.024726 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9893 100 +212.9784 8.550529 + +# SampleName = Perfluorohexanoic acid +# InChI = InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) +# InChIKey = PXUULQAPEKKVAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013691999981801928 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9728 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +268.9834 100 +312.9734 0.202742 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9897 100 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +52.0182 0.253194 +66.0338 1.304191 +70.0651 0.52101 +80.9735 0.314738 +84.0444 9.22431 +93.0447 2.323969 +98.9842 0.935962 +109.0049 1.733606 +135.0917 3.491269 +138.0794 0.104424 +153.1023 100 +215.0574 0.17945 +233.0686 1.692143 + +# SampleName = 3,5,6-Trichloro-2-pyridinol +# InChI = InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) +# InChIKey = WCYYAQFQZQEUEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020723999995198028 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.9129 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000010000010000100010010010001000100001100000010010100011000001000001100011111000000000000000000000000000 +195.9127 100 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +52.0182 0.556626 +66.0339 3.986833 +70.0652 4.4433 +80.9737 1.519604 +84.0444 50.091934 +90.9944 0.692194 +93.0448 4.370381 +98.9842 4.169632 +108.0804 0.165582 +109.005 4.034399 +112.0758 0.261447 +135.0918 2.396821 +137.0703 0.186347 +138.0791 0.639533 +153.1022 100 +233.068 0.376082 + +# SampleName = Perfluorohexanoic acid +# InChI = InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) +# InChIKey = PXUULQAPEKKVAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013691999981801928 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9728 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.9927 100 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +84.0443 0.124814 +135.0917 0.336406 +153.1023 100 +233.0688 7.918809 +261.1001 12.344041 +289.1311 95.640917 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +52.0182 0.775425 +66.0338 4.193068 +70.0651 4.269953 +80.9736 1.368363 +84.0444 50.95626 +90.9942 0.483735 +93.0447 3.714772 +98.9841 4.096574 +108.0808 0.200606 +109.005 3.978193 +135.0917 2.512747 +136.0755 0.183904 +138.079 0.354526 +153.1022 100 +215.0577 0.13076 +233.0687 0.383009 + +# SampleName = Dioxoaminopyrine +# InChI = InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3 +# InChIKey = IRTZMJWVZQYURE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0325960000395753 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1343 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000001010000110000110000011110100000000000010100001000010100000000101100001101010111000101011111111000000000000000000000000000 +56.0495 3.678741 +65.0386 4.547789 +72.0444 100 +80.0496 0.423761 +92.0494 8.810518 +93.0334 1.230191 +106.0651 1.204294 +108.0441 0.689331 +119.0366 2.138749 +120.044 1.121983 +121.0759 2.011628 +134.0474 4.587852 +134.0603 0.612847 +148.0632 3.852832 +149.0709 19.91795 +163.0866 3.492745 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +56.0494 1.627492 +63.0227 0.61555 +65.0386 1.670666 +69.0447 1.429622 +71.0604 1.181113 +72.9839 0.461604 +78.0338 0.98558 +79.0543 0.651451 +80.0372 0.391884 +80.0494 3.254682 +84.0556 20.279836 +90.0339 3.999005 +91.0416 1.322174 +92.0367 0.82216 +92.0494 3.997292 +93.0448 1.148367 +93.0572 1.890785 +95.0604 0.792159 +96.0443 2.286332 +96.0553 0.421658 +97.0631 0.318767 +98.0712 1.641396 +98.9996 3.476505 +99.0553 2.241899 +104.0494 2.250569 +105.0447 12.51637 +106.0525 1.19019 +106.0651 10.469718 +107.0603 9.079246 +108.0682 2.573056 +109.0633 1.452652 +110.0601 0.776527 +111.9948 0.658416 +113.0024 1.101077 +114.0104 3.489359 +117.0446 1.763043 +117.0569 0.601985 +118.0398 0.799837 +118.0525 4.214372 +119.0478 3.194132 +119.0603 9.393281 +120.0556 9.591011 +120.0686 0.836573 +121.0401 0.683286 +121.0635 0.677753 +121.0761 1.185044 +122.0713 2.408051 +123.0553 2.698787 +126.0104 16.849423 +127.0183 5.060313 +128.0261 8.379494 +130.0056 0.625292 +130.0395 0.778269 +131.0477 1.469536 +131.0603 9.375442 +132.0556 6.127226 +132.0683 2.91573 +133.0634 14.256321 +133.076 10.22899 +134.0713 8.841891 +135.0552 1.9624 +135.0791 3.962598 +138.0104 1.15063 +139.0056 3.605693 +139.0185 0.464075 +140.0137 0.656504 +140.0263 1.92189 +141.0214 13.760174 +142.0292 0.454575 +144.0209 2.094078 +144.9924 2.783223 +145.0508 2.474702 +146.0586 3.500229 +146.0712 22.532374 +147.0664 32.761958 +147.0796 1.841837 +148.074 1.890064 +148.0869 13.742855 +150.0664 0.91366 +151.0059 0.754621 +151.0186 0.801044 +152.0129 0.900404 +153.0207 1.592874 +154.0164 1.278752 +155.037 0.7014 +157.0634 3.678669 +158.0712 15.928102 +159.0791 28.763002 +160.0746 0.927082 +160.0877 1.206534 +163.0613 1.194523 +165.0213 1.130816 +166.0167 7.651545 +167.037 5.813628 +168.033 0.449493 +172.0741 0.57869 +173.0821 51.483428 +174.0899 22.56848 +175.0977 68.561568 +180.0198 4.989686 +181.0275 9.726319 +182.0471 0.47656 +191.0924 5.240499 +192.0316 0.550913 +193.0275 0.765039 +194.048 4.516387 +207.0431 2.99527 +208.0507 9.701325 +209.0587 100 + +# SampleName = Perfluoroheptanoic acid +# InChI = InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) +# InChIKey = ZWBAMYVPMDSJGQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020131999974637438 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.9696 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9891 10.463469 +318.9799 100 + +# SampleName = Perfluorohexanoic acid +# InChI = InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) +# InChIKey = PXUULQAPEKKVAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013691999981801928 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9728 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.9926 42.24771 +268.9821 100 +312.9834 15.287019 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +52.0181 0.751008 +64.9786 0.534331 +66.0338 7.842278 +70.0651 10.450151 +80.9735 2.723609 +84.0444 100 +90.9943 1.063625 +93.0447 3.824277 +98.9841 10.34735 +109.0048 5.762977 +135.0916 0.73688 +137.0707 1.178507 +138.0787 1.222084 +153.1022 51.312685 +289.13 0.262564 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026571999967472948 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.9664 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9891 24.626872 +218.9856 8.294116 +368.9768 100 +412.9791 4.96517 + +# SampleName = N-Ethylperfluoroctansulfonamid (N-EtFOSA) +# InChI = InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 +# InChIKey = CCEKAJIANROZEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0031719999924462172 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.9775 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001000100101100000101000100000001100000100000100000101000110000101001000010100000100010101000000000100101011011110010000000000000000000000000000 +218.9865 100 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026571999967472948 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.9664 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9893 4.078578 +218.9863 2.386932 +368.9771 100 +412.9771 0.832324 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026571999967472948 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.9664 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9896 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +84.044 0.169614 +137.0704 0.131188 +153.1022 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0651 20.736974 +84.0444 100 +137.071 0.974941 +138.0789 1.676547 +153.102 65.467129 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +56.0494 0.821922 +71.0603 0.137993 +72.0682 0.257972 +84.0556 15.202924 +97.0634 0.573357 +98.0713 0.639156 +99.0553 1.786348 +126.0104 1.50447 +127.0182 0.14769 +128.0261 8.427128 +151.0182 1.493054 +159.0788 0.128345 +167.0246 0.57478 +168.0331 0.249096 +173.0823 1.219331 +174.09 13.077125 +175.0977 97.43318 +181.041 0.159093 +193.0402 0.578384 +194.0482 0.558095 +196.0644 0.155366 +209.0588 100 +210.0666 21.57863 +212.0583 30.694606 +226.0622 0.183661 +238.0494 0.192685 +256.0589 17.107225 + +# SampleName = Perfluorononanoic acid +# InChI = InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) +# InChIKey = UZUFPBIDKMEQEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03301200001715188 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9632 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.989 100 +218.9858 41.339718 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +84.0556 1.758312 +128.0259 0.384513 +173.0819 0.153491 +174.09 2.230308 +175.0977 13.667808 +194.048 0.123356 +209.0588 16.80392 +210.0667 14.324082 +212.0584 11.190549 +226.0612 0.320752 +256.0596 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +56.0494 1.16814 +65.0387 0.289775 +69.0449 0.493721 +71.0604 0.714146 +80.0497 0.570793 +84.0556 13.653657 +90.0339 1.138795 +92.0495 0.871047 +93.0572 0.900554 +97.0635 0.440117 +98.0712 1.239414 +98.9995 0.730927 +99.0552 1.846102 +104.0492 0.366514 +105.0447 1.915365 +106.0651 2.937139 +107.0602 2.83928 +108.0681 0.491149 +110.0602 0.592137 +113.0026 0.548781 +114.0106 1.530414 +117.0453 0.266066 +118.0524 0.340816 +119.0479 0.937187 +119.0604 2.5968 +120.0559 1.524121 +120.0681 0.43596 +121.0757 0.330759 +122.0711 0.713973 +123.0551 0.492977 +126.0105 12.579997 +127.0185 2.035802 +128.0261 9.570003 +131.0603 2.194387 +132.0555 1.683307 +132.0682 0.582397 +133.0634 4.880321 +133.0761 6.226685 +134.0712 4.173204 +135.0554 0.416083 +135.0793 0.895892 +138.0103 0.522979 +139.0056 1.125896 +139.0187 0.41384 +140.0139 0.575847 +140.026 0.803042 +141.0214 5.182112 +144.0207 0.790971 +144.9921 0.924028 +145.051 0.452212 +146.0583 2.467016 +146.0712 13.234979 +147.0665 15.390753 +148.074 0.363643 +148.0869 6.957561 +151.0182 0.694918 +153.0214 0.762921 +154.0164 0.481133 +155.0376 0.553287 +157.0635 0.686527 +158.0712 7.005583 +159.066 1.51938 +159.0791 9.692483 +160.0747 0.364004 +160.0876 0.551824 +166.0168 1.454045 +167.0371 4.487977 +173.0822 18.347509 +174.09 15.874919 +175.0977 98.45986 +180.0325 1.113832 +181.0276 5.622237 +182.0478 0.26103 +191.0927 2.040041 +194.0478 2.824642 +207.0426 0.574651 +208.051 2.579306 +209.0588 100 +212.0585 0.431308 + +# SampleName = N-Ethylperfluoroctansulfonamid (N-EtFOSA) +# InChI = InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 +# InChIKey = CCEKAJIANROZEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0031719999924462172 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.9775 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001000100101100000101000100000001100000100000100000101000110000101001000010100000100010101000000000100101011011110010000000000000000000000000000 +168.9895 49.23249 +218.9863 100 +268.9828 26.088353 +361.9839 33.197849 +418.9727 15.319729 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02175999998144107 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0596 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +56.0494 0.789918 +71.0603 0.139799 +84.0556 14.751826 +97.0634 0.554125 +98.0713 0.444634 +99.0553 1.458329 +126.0105 1.454075 +127.0182 0.194752 +128.0261 8.547378 +129.0534 0.112114 +151.0183 1.372996 +167.0245 0.360299 +167.0368 0.227388 +168.0324 0.157724 +173.0824 1.0739 +174.09 12.629104 +175.0978 96.544783 +176.0824 0.187976 +180.0454 0.10417 +181.0401 0.206438 +193.0401 0.546677 +194.0478 0.461587 +195.032 0.421637 +195.0433 0.276379 +196.0635 0.131679 +209.0588 100 +210.0665 22.181005 +212.0584 29.275036 +226.0614 0.325934 +238.0492 0.231958 +256.0594 18.394739 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +92.9958 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +292.9837 100 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +346.1187 1.341425 +372.098 100 +390.1085 0.10428 + +# SampleName = MCPB +# InChI = InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) +# InChIKey = LLWADFLAOKUBDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.048 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110011100110000100001001100001010001100011011001011110101101111000000000000000000000000000 +141.0114 100 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +344.1024 0.150633 +346.1189 1.85402 +372.0983 100 +373.0698 0.104413 +390.1089 11.356189 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +166.0054 0.134073 +241.0525 5.746615 +245.0803 0.124548 +269.0479 100 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9896 100 +212.9789 1.849233 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0417 0.557977 +56.0495 0.840847 +58.0651 6.352966 +66.0465 0.837593 +67.0543 1.308118 +68.0495 4.21335 +79.0543 1.14669 +81.0573 0.486743 +81.07 2.60834 +82.0652 7.362309 +84.0682 0.648848 +88.9931 0.508528 +93.07 1.626744 +94.0414 38.115153 +94.0651 2.011402 +95.0492 7.419636 +95.073 4.104972 +96.0569 0.8259 +97.0761 3.46278 +98.0839 3.507885 +99.0555 0.902848 +102.0374 1.37144 +108.0808 7.674016 +110.0965 100 +117.0244 0.445767 +125.006 0.467552 +130.0558 1.460164 +130.0612 0.657321 +138.0914 17.33712 +143.0161 1.09265 +147.0588 0.512954 +192.0421 0.387499 + +# SampleName = Perfluoropentanoic acid +# InChI = InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) +# InChIKey = CXZGQIAOTKWCDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007252000045809837 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.976 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +196.9834 0.170107 +218.9862 100 + +# SampleName = Perfluorohexanoic acid +# InChI = InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) +# InChIKey = PXUULQAPEKKVAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013691999981801928 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9728 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +268.9833 100 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0416 1.371613 +56.0495 3.041232 +58.0651 26.349717 +65.0386 2.605785 +66.0464 6.825241 +67.0417 1.694405 +67.0542 6.772481 +68.0495 7.397131 +79.0542 4.75814 +80.0494 2.674768 +81.0335 3.232623 +81.0573 6.754498 +81.0699 4.928503 +82.0651 23.409914 +88.9929 1.373183 +91.0543 1.873189 +93.0699 2.386753 +94.0414 100 +94.0651 26.155234 +95.0492 7.291231 +95.073 21.94182 +96.057 0.752101 +97.076 18.976421 +98.0838 3.500942 +99.0553 1.3052 +102.0373 1.371756 +108.0808 17.432065 +110.0965 52.916469 +123.0678 0.66309 +130.0559 1.483461 +162.9948 0.660283 + +# SampleName = Perfluoropentanoic acid +# InChI = InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) +# InChIKey = CXZGQIAOTKWCDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007252000045809837 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.976 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +196.9834 1.150706 +218.9858 100 + +# SampleName = Perfluoropentanoic acid +# InChI = InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) +# InChIKey = CXZGQIAOTKWCDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007252000045809837 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.976 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +218.9865 100 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +88.0214 0.619261 +98.0837 0.31908 +102.0372 0.231831 +117.0477 0.270104 +124.0757 27.068213 +130.0553 0.438952 +131.0637 0.365104 +144.0766 2.544129 +145.0428 0.899187 +147.0217 0.338898 +170.0632 0.346676 +176.0488 17.877055 +188.0485 0.721816 +191.1178 0.264136 +224.0978 4.668157 +225.1056 2.306016 +241.1007 1.344532 +270.0909 100 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.8399998680251883E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1289 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +116.0466 100 +144.036 66.479258 +174.9582 69.062453 + +# SampleName = Perfluorodecanoic acid +# InChI = InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) +# InChIKey = PCIUEQPBYFRTEM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03945199989630055 +# MSLevel = MS2 +# IonizedPrecursorMass = 512.96 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +218.986 5.292604 +268.9826 4.350189 +468.9703 100 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +88.0215 2.051008 +98.0838 4.74833 +102.037 1.281889 +124.0757 27.567542 +125.0052 0.924474 +130.0559 4.939298 +144.0768 10.081534 +145.0437 0.581027 +170.0636 1.864055 +176.0488 40.161873 +188.0487 1.282562 +191.1177 0.639908 +224.0978 7.613631 +225.1063 1.297277 +241.1011 0.918218 +270.0907 52.249801 +331.1433 100 + +# SampleName = Perfluorohexanoic acid +# InChI = InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) +# InChIKey = PXUULQAPEKKVAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013691999981801928 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9728 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.9928 100 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +88.0216 2.691146 +98.0838 3.826415 +102.0374 1.222038 +124.0756 28.159087 +125.0053 0.698811 +130.0558 4.320866 +131.0637 0.854631 +144.0768 8.95827 +170.0633 1.383764 +176.0487 43.72868 +188.0484 1.116724 +191.1182 0.912209 +224.0977 7.193941 +225.1053 1.806443 +241.1004 0.902704 +270.0906 48.446662 +331.1433 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +68.9947 5.656594 +69.0083 3.386157 +75.9992 0.725204 +83.0241 3.224833 +91.0102 1.587858 +91.9943 2.836694 +95.0292 2.229346 +102.0339 1.322248 +110.0213 62.955453 +114.0276 1.978449 +119.0107 0.574632 +123.0354 15.134543 +125.0198 6.305798 +127.0478 3.897911 +130.04 8.078487 +133.0213 0.626979 +137.0272 0.430581 +138.0269 0.702146 +140.0307 1.424461 +141.0254 0.350651 +144.0006 1.32386 +145.026 100 +148.0191 0.453917 +148.0311 1.235459 +168.0256 1.640691 +195.0482 0.836523 +325.9665 0.371194 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026571999967472948 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.9664 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9891 27.59107 +218.9854 12.100308 +368.9756 100 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0417 3.295735 +56.0494 1.825523 +61.0106 1.589926 +71.0602 1.61935 +81.0335 26.982856 +83.0605 2.221946 +84.0682 4.634546 +88.0216 1.288829 +95.0492 4.87451 +97.076 30.88327 +98.0838 29.524037 +101.0297 1.505012 +102.0372 100 +107.0492 9.774547 +110.0602 3.117644 +115.0323 1.936905 +121.076 5.330789 +124.0757 4.660209 +125.0056 95.79896 +129.0482 3.069006 +130.0559 31.30596 +131.0636 1.755321 +133.0523 1.985207 +135.0261 2.372964 +135.0917 9.371809 +147.0678 2.989668 +148.0758 14.895805 +149.0709 5.265357 +151.0208 1.643333 +153.0369 1.74296 +163.0865 6.433533 +164.0944 5.499409 +165.1023 15.683009 +167.0637 5.220213 +176.0489 11.224338 +177.1023 15.363371 +178.0318 3.108239 +181.0796 5.667827 +191.118 12.683197 +192.0478 3.342559 +223.0889 1.58791 + +# SampleName = Perfluoroheptanoic acid +# InChI = InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) +# InChIKey = ZWBAMYVPMDSJGQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020131999974637438 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.9696 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.9925 13.396856 +168.9892 100 +318.9796 21.272656 +362.9803 13.116278 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026571999967472948 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.9664 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.989 100 +412.9771 86.839579 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +55.0542 11.151006 +57.0698 61.243033 +67.0542 6.692564 +69.0698 100 +70.0777 31.935251 +77.0386 11.366512 +81.0446 6.463989 +82.0524 10.853671 +91.0541 6.29218 +93.0334 3.436639 +94.0411 5.390517 +98.9995 82.470568 +105.0447 3.527408 +109.0396 29.73646 +110.9996 6.173045 +113.0152 24.221027 +121.0395 4.95929 +126.9944 97.54057 +129.0101 42.024778 +139.0056 71.476362 +141.01 63.456724 +155.0258 21.865148 +175.0747 2.168415 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0304 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0304 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0302 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0302 100 + +# SampleName = Perfluoroundecanoic acid +# InChI = InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34) +# InChIKey = SIDINRCMMRKXGQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0458920000028229 +# MSLevel = MS2 +# IonizedPrecursorMass = 562.9568 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +518.9647 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +92.9958 13.690553 +242.987 31.663787 +292.9836 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +92.9962 56.668593 +242.9862 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +292.9825 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +127.0479 0.164417 +145.0261 0.155546 +195.0489 42.514343 +208.9879 2.689027 +220.0439 0.337576 +221.0281 24.039416 +403.0298 0.802447 +426.0276 0.129838 +446.0351 100 + +# SampleName = 8:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1- +# InChIKey = WHZXTVOEGZRRJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.045175999957791646 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.9727 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +392.9764 100 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +65.0385 0.387407 +68.9971 0.451825 +79.0542 0.54814 +89.0387 2.319524 +91.0546 1.083818 +102.0466 0.349007 +103.054 1.297465 +104.0496 1.489709 +105.0335 0.890597 +106.0653 1.181659 +107.0493 2.36704 +114.034 1.858614 +116.0495 1.897153 +117.0571 0.590991 +118.0415 1.588162 +119.0365 1.159454 +120.0446 6.395831 +121.0648 1.507387 +127.0419 0.846922 +128.0495 0.696711 +129.0335 2.584828 +129.0448 11.550436 +130.029 1.218972 +130.0401 6.583937 +130.0527 1.045518 +131.0494 1.263219 +131.061 0.724223 +132.0447 1.844904 +133.0281 1.832657 +133.0523 11.162223 +134.0601 20.184302 +140.0497 0.460773 +141.0448 7.007039 +143.0368 2.678262 +143.0605 10.174961 +144.0445 2.382068 +145.0285 4.916624 +145.0523 7.470005 +146.0237 1.412665 +146.0607 1.305113 +147.0429 0.594609 +148.0521 0.743454 +155.0606 3.45162 +156.0445 31.984089 +157.0283 2.84039 +157.0518 0.503276 +158.0354 0.654264 +159.0308 0.621355 +159.0554 2.52394 +160.0396 1.683387 +161.0709 1.383667 +162.0317 0.864054 +162.0556 0.767886 +168.0444 0.675253 +169.0398 9.852032 +170.0481 2.46629 +170.0604 0.700848 +171.0317 1.261661 +171.0555 8.049049 +172.0394 40.086166 +173.0474 3.856401 +177.0545 3.802875 +182.0476 4.410891 +182.0716 3.196597 +183.0553 67.737785 +184.0397 1.290294 +185.0262 0.827361 +186.0554 2.529607 +187.0506 3.067826 +196.0514 0.697811 +197.0341 1.43753 +197.0705 1.028035 +199.0503 16.476055 +200.0343 25.943515 +201.0421 21.897468 +201.0657 3.468128 +207.0552 1.051062 +210.0424 8.284401 +210.0666 2.912872 +211.0503 4.877823 +212.0345 0.698775 +216.0656 6.955037 +218.0841 0.682304 +227.045 1.374889 +229.0749 0.563174 +231.091 1.12193 +232.075 0.84958 +233.0698 1.068673 +235.0636 0.504083 +242.0324 13.341789 +244.0876 1.764886 +245.0712 2.681854 +245.097 1.530612 +246.0786 2.81277 +247.0872 0.827909 +257.0703 1.185182 +258.0793 1.492608 +259.0862 1.335207 +261.0784 1.292961 +262.0868 0.908022 +272.0822 17.704186 +273.0666 13.683674 +273.0892 11.683056 +274.0735 4.265576 +275.0816 4.169578 +284.0819 1.241016 +285.0876 0.659601 +287.0814 2.648238 +288.1126 0.839506 +289.0967 0.633922 +300.077 19.41355 +301.0845 35.514906 +303.0773 0.483871 +312.0767 1.046566 +314.0927 1.026945 +315.0985 1.075935 +316.1052 0.773343 +328.0718 51.223401 +329.0795 100 +344.1033 8.128679 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +110.0212 0.108183 +127.0476 0.300679 +145.0262 0.402112 +148.0317 0.180242 +164.0067 0.290888 +175.0426 0.640098 +195.0487 83.12766 +206.0076 0.131427 +208.9878 1.777115 +220.0443 0.675503 +221.028 100 +403.0292 6.378062 +426.0287 1.415816 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +66.0098 70.162755 +123.0314 22.095492 +136.0129 34.557065 +136.9967 2.270344 +161.0083 64.108928 +178.0097 2.681785 +179.0189 5.668232 +193.0345 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +92.9958 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +92.996 11.030741 +242.9864 32.665326 +292.9835 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +68.9947 1.357476 +69.0083 2.784861 +75.9994 0.33516 +83.024 3.374523 +91.0103 0.625746 +91.9942 1.769216 +95.0293 0.343983 +102.034 0.237196 +110.0212 68.96089 +113.0398 0.219232 +114.0276 0.973914 +123.0354 3.834608 +125.0197 1.359493 +125.0457 0.338652 +127.0478 11.87272 +130.04 6.966879 +133.0209 0.858663 +137.0269 0.302567 +138.0275 1.045143 +139.0107 0.246984 +140.0308 0.89609 +142.0221 0.20055 +144.0006 1.772096 +145.026 100 +148.0197 0.589956 +148.0307 0.63179 +152.0436 0.154833 +153.0272 0.161567 +165.022 0.240088 +168.0256 3.871658 +173.0462 0.276086 +175.0418 0.243658 +193.0528 0.514809 +195.0488 5.299247 +219.0319 0.280693 +221.028 1.974716 +325.9663 0.223081 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +50.0046 2.30615 +66.0099 100 +123.0307 11.627074 +136.013 22.208885 +161.0082 53.173333 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +92.9958 69.241312 +242.9863 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +193.0347 100 +223.9996 0.353398 +444.021 1.229241 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +50.0048 0.200046 +66.0098 0.903235 +136.0131 0.95329 +161.0084 0.980824 +193.0347 100 +223.9999 0.298888 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +66.0098 8.493999 +123.0315 3.353184 +136.0129 6.32821 +136.997 0.537852 +150.0288 0.599986 +161.0083 7.477952 +163.0241 0.837038 +178.0113 0.615634 +179.0188 0.444959 +193.0346 100 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +104.001 0.390479 +110.0712 0.346764 +146.0228 9.953278 +152.1184 0.61922 +172.0377 0.138206 +188.0699 100 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 121 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +51.0228 0.580477 +53.0386 0.420795 +63.0227 0.285526 +65.0386 0.642041 +66.0467 0.480602 +68.9971 1.173571 +77.0386 1.980702 +78.0338 1.193393 +78.0464 1.192393 +79.0544 0.481966 +89.0386 9.694563 +90.0467 0.677955 +91.0416 1.814456 +91.0544 1.328869 +92.0258 1.080625 +92.0494 0.762368 +95.0492 0.80652 +102.0338 2.114991 +102.0464 1.183196 +103.0417 1.393856 +103.0542 1.295648 +104.0496 9.809018 +105.0335 2.97154 +105.0448 1.064353 +105.0568 0.609607 +106.0417 0.371243 +107.0492 0.731531 +114.0339 6.011758 +115.0417 1.51472 +115.0546 0.901487 +116.0495 12.173756 +117.0336 1.808287 +117.0572 2.122748 +118.0288 0.439854 +118.0414 2.308678 +118.0646 0.237964 +119.0366 2.626459 +119.0496 0.24412 +120.0445 5.362586 +121.0647 0.480268 +127.0417 4.865532 +128.0496 7.953692 +129.0333 1.734951 +129.0448 13.235602 +130.0287 5.310059 +130.04 15.934556 +131.0369 0.473548 +131.049 0.841449 +131.0602 0.554243 +132.0445 3.151857 +133.0284 2.97926 +133.0523 6.141962 +134.0361 1.769918 +134.0601 6.157484 +140.0495 1.431888 +141.0447 2.620724 +142.0522 0.915094 +143.0367 2.032241 +143.0604 2.811386 +144.0444 15.206871 +145.0282 1.457372 +145.0522 2.835929 +146.0237 2.958675 +146.0603 1.501507 +147.0435 0.267422 +147.0554 0.245293 +153.0445 0.58285 +154.0287 0.909759 +154.0529 0.870611 +155.0362 0.564623 +155.0605 4.338337 +156.0444 50.678279 +157.0522 1.082551 +159.0316 0.6668 +159.0554 0.882441 +160.0389 0.625236 +162.0309 0.701191 +162.0548 0.408531 +168.044 0.290353 +169.0399 1.040602 +170.023 0.452222 +170.0475 4.209102 +171.0553 9.174071 +172.0393 100 +181.0398 2.674569 +182.0478 2.79366 +183.0554 4.527207 +184.0394 0.68424 +185.0262 0.200472 +186.055 0.350685 +187.0507 0.409344 +190.0656 1.08992 +197.035 0.50129 +199.0502 4.595093 +200.0343 9.784884 +204.0811 0.750852 +205.0753 0.805939 +211.0506 1.095564 +217.0762 0.94405 +218.0838 0.810016 +220.0764 0.531637 +227.0456 0.324794 +229.0759 0.733533 +231.0911 0.27429 +233.0718 1.033917 +242.0314 1.232599 +244.087 1.926406 +245.071 4.629383 +246.0781 0.422152 +247.0865 0.481722 +256.089 0.271786 +257.071 0.356003 +258.0793 0.378046 +260.0707 0.250415 +272.0821 5.071206 +273.0656 1.835511 +274.0738 0.539119 +275.081 0.569413 +300.0772 4.187649 +328.0717 2.88927 +329.0814 0.547801 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +68.0243 2.575621 +79.0057 0.749025 +104.001 5.204861 +110.0461 0.571154 +110.0714 0.722249 +146.0229 50.417448 +152.0933 0.276336 +152.1185 0.563127 +188.0699 100 +230.1168 83.210755 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9758 100 +241.1011 11.615976 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9758 100 +241.1013 6.616504 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9758 100 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +100.9815 100 +138.129 37.863858 + +# SampleName = Perfluoroheptanoic acid +# InChI = InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) +# InChIKey = ZWBAMYVPMDSJGQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020131999974637438 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.9696 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +318.98 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +242.9858 4.395943 +292.9827 100 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.8399998680251883E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1289 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +329.1293 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +82.0525 1.225905 +95.0604 0.546057 +98.9997 0.101935 +109.0396 5.179908 +115.0753 2.92074 +124.0631 0.886215 +129.0101 2.090419 +129.0909 0.113471 +137.1073 20.697228 +141.0101 3.614303 +155.0258 2.278331 +165.1021 1.872034 +166.1101 14.924658 +169.005 0.513529 +190.0987 0.160875 +197.0728 100 +225.0677 34.210062 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +58.0652 1.354191 +67.0543 0.237001 +68.0495 1.329828 +79.0541 0.266868 +81.0334 0.282954 +81.0699 0.590798 +82.0651 1.28992 +84.0684 0.377399 +93.07 0.815709 +94.0414 17.442856 +95.0492 4.476079 +95.0729 0.56841 +96.057 1.857839 +97.0758 0.275426 +98.084 0.838821 +108.0807 1.432745 +110.0965 54.349057 +125.0056 0.729296 +130.0559 3.744429 +130.0613 1.651183 +138.0915 100 +139.0992 3.184075 +143.0161 2.956453 +144.0769 0.237222 +146.0509 1.161611 +156.1024 0.529886 +176.0489 3.891264 +188.0744 1.288338 +192.0438 7.025192 +193.0518 0.643335 +222.0822 2.743177 +240.0923 0.974707 +268.0749 0.432119 +286.0856 0.858218 +331.1436 4.134873 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9896 100 +212.9791 10.677699 + +# SampleName = Perfluorononanoic acid +# InChI = InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) +# InChIKey = UZUFPBIDKMEQEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03301200001715188 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9632 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.989 2.449804 +218.9859 7.880036 +268.9834 1.333598 +418.9733 100 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9892 100 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9893 100 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0416 1.858175 +56.0495 1.938948 +58.0651 18.680556 +65.0387 0.925549 +66.0465 2.041667 +67.0543 5.536144 +68.0495 7.71001 +79.0542 3.895375 +80.0496 1.091433 +81.0336 1.688542 +81.0573 2.928966 +81.0699 5.878868 +82.0652 20.588689 +83.0603 0.907516 +88.9929 0.925876 +91.0542 1.304045 +93.07 2.84503 +94.0414 72.129918 +94.0651 9.171199 +95.0492 9.752655 +95.073 14.088256 +96.0571 0.988159 +97.076 9.602848 +98.0839 5.142419 +99.0553 1.562931 +102.0375 1.044215 +108.0808 18.167645 +110.0965 100 +117.0245 0.981409 +123.0679 1.009094 +125.0052 0.748611 +130.0559 2.728158 +138.0916 6.737209 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +68.0243 2.731551 +79.0057 0.659626 +104.001 5.195276 +110.0461 0.707169 +110.0711 1.031666 +146.0228 49.794834 +152.1187 0.620546 +188.0699 100 +230.1165 75.269301 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +56.0494 0.645881 +58.0651 1.80782 +66.0465 0.576652 +67.0542 0.849387 +68.0495 3.31244 +81.0699 1.433859 +82.0652 4.250908 +84.0683 1.763997 +93.07 1.384961 +94.0414 29.26794 +95.0492 8.717004 +95.0729 1.491087 +96.0571 1.708237 +97.0761 1.600819 +98.0839 2.711035 +99.0554 0.599968 +102.0372 1.189531 +108.0808 4.297619 +110.0965 100 +117.0245 0.684055 +125.0054 0.906216 +130.056 2.461233 +130.0614 1.905024 +138.0915 66.447974 +139.0991 0.846833 +143.0162 1.790584 +146.0509 0.932149 +147.0587 1.008112 +176.0489 1.021039 +192.0438 3.083592 +222.0823 0.698401 +240.0922 0.349225 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +68.0243 0.210528 +104.001 0.231502 +110.0713 0.241913 +146.0229 10.217862 +152.1183 0.685789 +188.0699 100 +230.1166 0.383521 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Perfluoropentanoic acid +# InChI = InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) +# InChIKey = CXZGQIAOTKWCDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007252000045809837 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.976 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +218.986 100 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9757 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Perfluoropentanoic acid +# InChI = InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) +# InChIKey = CXZGQIAOTKWCDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007252000045809837 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.976 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +218.9865 100 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +61.9792 0.315937 +68.0243 7.399786 +79.0058 5.605728 +104.001 14.083294 +110.0461 3.074416 +110.0713 0.410667 +128.0567 0.757749 +146.0228 100 +152.0928 0.531541 +172.0378 0.19673 +188.0698 49.31082 +230.1169 9.502314 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.8399998680251883E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1289 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +116.0464 100 + +# SampleName = Perfluorodecanoic acid +# InChI = InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) +# InChIKey = PCIUEQPBYFRTEM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03945199989630055 +# MSLevel = MS2 +# IonizedPrecursorMass = 512.96 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +218.9858 83.230693 +268.9823 100 + +# SampleName = 8:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1- +# InChIKey = WHZXTVOEGZRRJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.045175999957791646 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.9727 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +392.976 100 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +81.0335 2.436151 +83.0607 0.674847 +88.0216 2.893064 +95.049 1.154955 +97.0761 2.513153 +98.0839 17.076653 +102.0372 8.172213 +113.0707 0.807444 +114.0788 1.344528 +117.0478 1.136523 +118.0321 1.186739 +124.0758 20.626537 +125.0057 17.240714 +130.056 27.976339 +131.0636 1.710025 +144.0769 15.572082 +145.0436 1.569583 +147.0592 1.494834 +153.0371 3.198226 +154.0557 0.584345 +164.0939 1.789855 +165.1023 6.462209 +167.0639 2.384383 +170.0634 6.039013 +176.049 100 +177.1018 0.99589 +178.1108 0.92669 +181.0791 3.003998 +191.1179 8.934544 +193.0557 3.3733 +195.0713 1.051612 +224.098 21.77758 +225.106 1.118261 +241.0998 1.060562 +270.0909 13.214039 + +# SampleName = Perfluorononanoic acid +# InChI = InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) +# InChIKey = UZUFPBIDKMEQEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03301200001715188 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9632 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9892 29.239913 +218.9862 36.643994 +268.9834 14.335154 +418.9722 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +292.9826 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +193.0347 100 +224.0005 0.318414 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +68.0242 0.146961 +104.0007 0.113856 +146.0226 1.507135 +188.0699 16.444252 +230.1168 100 + +# SampleName = Perfluorohexanoic acid +# InChI = InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) +# InChIKey = PXUULQAPEKKVAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013691999981801928 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9728 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.9921 100 + +# SampleName = Perfluorohexanoic acid +# InChI = InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) +# InChIKey = PXUULQAPEKKVAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013691999981801928 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9728 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +268.9836 100 +312.9828 27.597704 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +193.0348 100 +194.0383 0.453744 +224.001 0.530585 +444.0192 1.370133 + +# SampleName = Perfluorohexanoic acid +# InChI = InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) +# InChIKey = PXUULQAPEKKVAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013691999981801928 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9728 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +268.9828 100 +312.9713 2.09864 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0416 3.648302 +56.0494 8.844069 +57.0448 1.882089 +61.0107 6.935328 +68.0494 2.473703 +77.0386 1.927539 +81.0335 100 +83.0604 8.461291 +88.0215 2.017665 +94.0412 1.835481 +94.0651 3.399812 +95.0491 3.466634 +97.0106 5.390825 +97.076 70.804311 +98.0838 14.210946 +101.0295 2.360144 +102.0372 84.792774 +104.0494 2.654985 +107.0491 35.420181 +108.057 2.19341 +109.076 2.1141 +110.0601 2.44615 +115.0322 2.876566 +117.0481 5.261559 +118.0652 7.887832 +120.0806 2.705713 +121.076 13.647015 +125.0055 42.202552 +129.0481 4.014214 +130.0559 8.251426 +132.0444 16.565683 +133.0522 11.002974 +134.06 2.739703 +135.0916 17.046827 +148.0756 13.98061 +149.0709 2.910814 +151.0212 3.868596 +162.9926 1.782049 +163.0863 4.6581 +165.1023 2.181694 +177.1022 4.540422 +178.0318 2.866266 +192.0478 2.536276 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +61.9791 0.380337 +68.0243 6.920152 +79.0058 6.410534 +104.0011 13.484294 +110.0462 3.10985 +110.0709 0.36971 +128.0567 0.590923 +146.0229 100 +152.093 0.681933 +188.0701 51.502141 +230.1162 7.894426 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +88.0216 0.438041 +117.048 0.335676 +124.0757 28.081862 +130.0558 0.370632 +131.0639 0.257238 +144.0768 2.751703 +145.043 0.750221 +147.0224 0.264299 +162.9924 0.199418 +170.0633 0.49843 +176.0488 17.62904 +188.0488 0.794901 +191.1186 0.197656 +224.0977 4.951339 +225.1055 2.711327 +241.1005 1.092259 +270.091 100 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +61.9792 2.978304 +68.0244 44.97973 +79.0058 54.360571 +104.0011 85.405675 +110.0461 13.330368 +128.0567 1.390443 +146.0229 100 +188.0697 1.912771 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +58.0286 0.159352 +68.9946 0.174963 +69.0084 0.5491 +83.024 2.068629 +110.0212 16.954052 +120.0209 0.46513 +125.0463 0.326395 +127.0478 18.782627 +130.04 1.418948 +138.0274 0.575833 +142.0227 0.29558 +144.0006 0.223043 +145.026 76.323863 +148.0316 0.610743 +153.0409 0.302455 +165.022 0.279404 +165.996 0.389148 +168.0255 3.265828 +173.0469 0.826894 +175.0426 1.466763 +184.0064 0.866107 +186.002 2.841262 +186.9855 0.165976 +193.0534 1.82911 +195.0488 100 +199.0263 0.344235 +200.0174 0.672761 +201.0218 0.459306 +206.0083 0.439021 +208.988 7.395038 +219.0321 0.621224 +220.0442 0.698429 +221.0281 41.265496 +231.9874 3.819834 +325.964 0.264425 +363.0173 0.641976 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0416 2.633029 +56.0495 3.354733 +61.0107 4.827962 +68.0494 1.775822 +81.0335 55.072674 +83.0603 3.118253 +88.0215 2.16259 +94.0413 2.33346 +94.0654 2.791802 +95.0492 2.93285 +97.076 50.089467 +98.0839 19.996001 +101.0296 2.496518 +102.0372 100 +107.0492 19.335875 +109.0763 1.763641 +110.0604 2.16175 +115.0325 2.278688 +117.0483 4.083073 +121.0761 10.824293 +124.0762 2.030279 +125.0056 74.747349 +129.0481 4.476141 +130.0559 14.773543 +132.0443 6.540107 +133.052 6.080926 +134.0599 2.838762 +135.0259 3.231327 +135.0917 17.769482 +148.0757 23.461035 +149.0715 3.748221 +151.0214 2.241725 +163.0866 8.472687 +164.0946 1.789936 +165.1023 7.462251 +177.1021 9.530334 +178.0319 3.300464 +181.0793 1.957193 +191.1178 3.009044 +270.0952 2.464511 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +82.0526 1.119243 +95.0602 0.623215 +109.0397 5.530841 +115.0754 3.13392 +124.0632 1.110707 +129.0101 2.61004 +129.0906 0.26153 +137.1073 20.790387 +141.0101 4.150502 +155.0257 2.261399 +165.1023 1.876442 +166.11 14.881028 +169.0057 0.458652 +197.0729 100 +225.0677 35.51065 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026571999967472948 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.9664 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9893 100 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026571999967472948 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.9664 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +368.9777 88.991862 +412.9758 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +57.0698 2.117448 +67.0542 0.303744 +69.0699 17.34545 +82.0525 4.094746 +109.0396 3.445518 +113.0155 0.611736 +115.0752 1.820839 +124.0633 0.570093 +129.0102 4.72615 +137.1073 3.753788 +141.0101 7.085891 +155.0258 3.669613 +161.0965 0.382459 +166.11 3.395581 +197.0728 100 +225.0675 4.764126 +293.1054 68.648881 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +83.024 0.149651 +110.0213 0.404413 +127.0478 1.029295 +145.026 15.718072 +175.0427 0.114945 +186.002 1.575029 +195.0488 100 +206.0082 1.024543 +208.988 24.005886 +220.0442 1.03558 +221.0281 40.705485 +231.9875 2.41778 +363.0171 0.899755 +403.0293 0.888992 +446.0348 0.862716 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9758 47.34426 +241.1015 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +55.0542 5.004514 +57.0699 28.342443 +67.0542 4.361324 +69.0699 100 +70.0777 12.158189 +77.0386 3.114884 +81.0447 2.842678 +82.0525 6.900597 +91.0545 1.23218 +98.9996 17.462009 +109.0396 16.044966 +113.0152 14.847171 +126.9945 51.966707 +129.0101 39.160526 +137.1072 2.164286 +139.0057 11.005544 +141.0102 55.457736 +155.0258 25.372188 +161.0956 1.756386 +197.0728 11.911547 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +61.9793 0.551551 +68.0243 15.781847 +79.0058 19.773404 +104.001 31.01506 +110.0461 6.573536 +128.0566 1.153228 +146.0228 100 +188.0697 10.794302 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +55.0542 7.156617 +57.0698 35.937124 +65.0385 2.264512 +67.0543 2.033625 +69.0699 24.889779 +70.0777 12.552412 +72.984 2.598407 +75.0229 6.915049 +77.0385 12.75128 +81.0447 5.888157 +82.0525 5.270833 +91.0542 7.697007 +93.0334 3.172582 +94.0413 5.270721 +98.9996 100 +105.0446 3.429263 +109.0396 12.200096 +110.9995 12.366329 +113.0152 10.477348 +121.0395 2.707893 +126.9944 31.187027 +129.01 14.240618 +139.0057 71.722117 +141.0101 16.772633 +155.0257 4.177072 +175.0756 1.105789 + +# SampleName = Perfluorononanoic acid +# InChI = InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) +# InChIKey = UZUFPBIDKMEQEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03301200001715188 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9632 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +218.9856 32.355736 +418.9719 100 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +146.0225 0.237779 +188.0702 1.029494 +230.1168 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +292.9832 100 + +# SampleName = 6:2 fluorotelomer unsaturated carboxylic acid +# InChI = InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ +# InChIKey = BKOBFLVYTXYFQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04194400003143528 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.979 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000100000000000000000000001000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +292.9828 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +83.024 0.212739 +110.0212 0.526409 +127.0478 0.996757 +145.0261 15.85317 +173.0322 0.211137 +186.0024 1.609663 +195.049 100 +206.0083 1.171027 +208.9881 24.415176 +220.0445 1.019242 +221.0282 40.954012 +231.9876 2.721236 +363.0169 0.698457 +403.0303 0.839505 +446.0351 0.897262 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +70.0296 0.15054 +77.9655 0.109401 +82.0299 100 +98.0249 0.441459 +101.9655 0.719322 +119.9757 0.21739 +161.9866 5.724739 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.0939 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +142.041 25.112315 +168.0566 15.258857 +212.0466 100 +312.0784 1.001287 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +104.05 0.447344 +156.0212 0.523506 +166.0054 0.854942 +231.0684 6.759579 +241.0527 39.089269 +242.0372 0.756818 +269.0478 97.092502 +287.0583 100 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.0939 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +142.0405 13.55979 +168.0564 9.222504 +212.0462 100 +312.0779 23.883108 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +241.0297 100 +257.048 70.703741 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +346.1187 1.227033 +372.0982 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +179.0021 3.480145 +241.0292 1.533757 +242.0381 3.186237 +257.0483 20.613343 +285.0434 100 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +70.0298 0.818067 +77.9655 37.277193 +82.0298 100 +161.9862 0.827603 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +58.0651 0.766088 +121.0649 0.219357 +145.0646 0.219932 +147.0439 0.401791 +155.0856 0.418967 +162.0915 0.194001 +165.0696 0.343313 +173.0599 1.25403 +173.0958 0.287702 +178.0859 0.297097 +181.0649 0.421957 +183.0805 1.311227 +185.0598 1.717185 +187.0755 0.246057 +191.0856 0.408427 +193.0648 1.06318 +193.1017 0.176975 +199.0753 0.533996 +200.083 0.130861 +201.0911 6.463321 +209.0599 1.077598 +209.096 0.253129 +211.0755 2.671789 +219.0804 0.623595 +221.0962 0.353768 +227.0703 1.101905 +229.086 4.990757 +237.0913 0.748804 +239.1063 0.467808 +255.1008 0.321394 +268.1332 2.211914 +286.1442 100 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +70.0299 1.099158 +77.9654 6.647514 +82.0299 100 +98.025 0.596654 +161.9867 24.583137 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +77.9656 39.313585 +82.0299 100 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +70.0298 0.505054 +77.9655 13.850078 +82.0299 100 +161.9866 3.14642 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +117.0702 0.159083 +133.0883 0.161652 +148.1121 63.651067 +166.1227 100 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0495 2.458714 +70.0652 2.467437 +91.0542 2.429294 +93.07 0.39613 +115.0542 3.723862 +117.0699 25.144678 +118.0646 0.208068 +132.081 0.57307 +133.0886 23.052786 +135.0803 1.532076 +148.1121 100 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +117.0704 0.100395 +135.0805 0.118518 +148.1121 100 +166.1224 0.13583 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +71.0602 0.115901 +214.0851 4.426018 +241.0965 100 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +58.0651 0.417333 +61.9791 1.65826 +67.0291 0.392865 +68.0244 20.08075 +71.0604 8.738339 +79.0058 5.024557 +83.0604 6.26362 +85.0762 0.535639 +90.0105 1.556279 +96.0557 22.934959 +104.001 28.943515 +108.0557 0.994221 +110.0462 0.726449 +110.0713 3.680298 +111.0792 1.008918 +119.0371 7.662486 +132.0323 23.588072 +136.0869 8.838264 +138.0775 2.490191 +144.0323 1.680117 +146.0228 7.104302 +150.0775 1.236005 +163.0977 0.601161 +171.0435 0.457476 +173.0588 4.850251 +174.0541 17.559532 +177.0883 2.216987 +178.1087 2.972648 +180.1242 0.464196 +186.0541 3.831094 +197.0587 0.746694 +205.1196 4.442895 +214.0854 100 +241.0967 6.840632 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +58.065 1.484074 +61.9791 6.393078 +67.0291 1.270149 +68.0244 72.822911 +71.0604 37.171992 +79.0058 18.767474 +83.0604 26.159619 +85.0759 1.465508 +90.0105 3.645707 +95.0604 0.925297 +96.0556 46.884871 +104.001 100 +108.0557 4.363492 +110.0461 2.672397 +110.0713 7.327971 +111.0791 1.332022 +119.0371 11.093859 +132.0323 44.441666 +136.0869 14.673738 +138.0774 5.465571 +144.0324 3.208334 +146.0228 14.576233 +150.0773 1.249518 +173.0589 4.342809 +174.054 16.496294 +177.0886 1.725853 +178.1087 3.375777 +186.0539 4.779741 +197.0585 1.169573 +214.0852 46.195105 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +58.0651 0.15405 +61.9791 0.296343 +68.0243 3.768539 +71.0603 0.86951 +79.0058 1.171199 +83.0603 0.569457 +90.0106 0.273311 +96.0556 6.99246 +104.001 5.035561 +110.0713 1.163862 +119.0371 1.244669 +132.0323 3.481173 +136.0869 1.213062 +138.0775 0.423686 +146.0228 1.545963 +163.098 1.295783 +171.0429 0.466502 +173.0588 1.117036 +174.0541 9.911905 +177.0884 0.969998 +178.1087 1.024714 +180.1244 0.224438 +186.054 1.391671 +205.1195 7.337148 +214.0855 100 +241.0962 36.690507 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +96.0556 0.603341 +110.0713 0.181286 +163.0979 1.281514 +171.0431 0.160961 +174.0541 1.581778 +177.0882 0.369186 +178.1086 0.33316 +186.054 0.165364 +205.1197 14.633095 +214.0855 100 +241.0961 0.155649 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +58.9948 0.13203 +61.0107 1.490171 +78.9943 1.028607 +88.0215 29.325735 +93.0099 0.434466 +104.0162 0.401204 +109.0045 0.358411 +110.9665 0.900507 +119.9938 1.386379 +123.9978 0.668251 +124.982 67.440377 +127.0153 0.421976 +128.9768 0.324869 +140.9593 0.532065 +142.9926 42.949802 +155.9698 0.649526 +156.9542 6.992958 +158.9697 0.982825 +169.9868 0.293654 +170.9697 100 +197.9807 8.673822 +198.9646 81.41171 +230.0068 1.657604 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +61.0106 0.172857 +88.0215 9.266603 +119.994 0.154481 +124.9821 7.151486 +142.9927 3.099746 +156.954 1.020005 +158.9697 0.148455 +170.9698 39.001065 +197.9807 3.583077 +198.9647 100 +230.0068 35.90555 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +58.9949 0.144592 +61.0106 0.960253 +62.0185 0.689302 +62.9995 0.188177 +72.0442 0.121434 +76.0216 0.332156 +78.9943 10.044091 +86.0058 0.102801 +88.0215 8.652597 +92.026 0.137233 +93.01 4.062366 +94.9719 0.125775 +104.0165 0.91743 +109.005 0.72283 +110.9664 2.568656 +119.9937 1.097401 +123.9981 3.324721 +124.9821 100 +127.0154 1.694685 +128.977 2.689184 +140.9593 0.242126 +142.9926 83.346578 +144.997 0.169726 +155.9701 1.677846 +156.9541 12.634794 +170.9698 7.715815 +197.9802 0.133399 +230.0063 0.172599 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +58.9951 0.120472 +61.0106 1.22225 +62.0184 0.363075 +76.0216 0.223865 +78.9943 3.564313 +86.0059 0.204873 +88.0215 18.477897 +92.0263 0.105555 +93.01 1.188902 +94.9711 0.13364 +104.0165 0.688599 +109.0049 0.425959 +110.9664 1.732346 +119.9937 1.869435 +123.9981 2.401829 +124.9821 100 +127.0155 1.178207 +128.977 1.174208 +140.9592 0.459629 +142.9926 76.854623 +155.9702 1.751645 +156.9541 14.060691 +158.9697 0.238515 +169.9851 0.134338 +170.9698 47.83168 +197.9805 1.756899 +198.9645 6.98854 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 4.110876 +88.0393 7.630931 +91.0541 3.662652 +98.0236 0.524707 +103.0543 1.074003 +120.0808 63.03141 +121.0647 4.64097 +130.0649 3.425184 +131.0492 2.831265 +157.0644 1.01393 +163.0753 4.647426 +172.0757 4.150678 +175.0866 27.203181 +180.102 100 +182.0597 2.773785 +189.1024 2.988132 +190.0861 2.769269 +200.0705 27.103156 +203.0814 2.410091 +217.0972 8.67472 +218.0816 2.27942 +228.0657 4.543511 +235.1077 70.075737 +242.0813 0.844987 +245.0923 4.280955 +260.0915 15.201489 +263.1032 0.675185 +295.1287 3.777994 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 4.695804 +88.0393 9.762589 +91.0542 12.997657 +93.07 0.452649 +98.0235 0.721699 +99.008 0.404342 +103.0543 4.614981 +120.0808 100 +121.0648 9.462774 +129.0697 0.612685 +130.0651 7.039185 +131.0493 1.532377 +135.08 0.887596 +144.0808 2.742949 +147.0918 1.343433 +154.0658 0.485646 +157.0648 1.808149 +163.0758 0.436563 +172.0754 4.427051 +175.0865 5.765151 +180.1017 1.7477 +182.0602 4.049088 +190.0862 1.263025 +200.0703 3.942915 +235.1087 0.589402 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 2.581531 +77.0386 1.01031 +88.0393 6.470192 +91.0543 20.816062 +93.0699 5.002866 +98.0236 0.379113 +99.0077 0.399573 +103.0543 34.481776 +104.0497 0.206696 +105.0448 0.625209 +117.0698 0.404489 +118.0652 0.417938 +119.073 0.697496 +120.0808 100 +121.0648 7.986857 +128.062 0.444299 +129.0699 0.850163 +130.0651 5.921121 +135.0804 0.643193 +144.0807 2.226966 +145.0647 0.199197 +146.0598 0.38513 +154.0651 2.207178 +155.0604 1.010788 +172.0757 0.61376 +182.06 0.984505 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +120.0808 0.976436 +175.0867 0.127827 +180.102 15.016183 +200.0705 0.138152 +217.097 1.208384 +218.081 0.182622 +228.0657 0.29928 +235.1079 38.612568 +245.0922 28.107889 +246.0761 0.264373 +249.1234 0.549366 +260.0918 12.759637 +263.1028 30.713723 +277.1184 100 +278.1022 2.376736 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +97.0409 55.737563 +118.0663 100 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 4.653751 +77.0386 1.358861 +88.0394 5.84906 +91.0543 20.170126 +93.0699 4.840843 +98.0236 0.505996 +103.0544 32.500673 +104.0496 0.469077 +105.0445 0.367559 +117.0699 0.828648 +118.0657 0.534555 +120.081 100 +121.0649 9.048545 +128.0625 0.534018 +129.07 1.168118 +130.0652 5.836724 +135.0804 0.630961 +144.0808 2.668359 +146.0597 0.537751 +154.0652 2.249672 +155.0598 0.732278 +172.0765 0.429288 +182.06 0.903394 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +94.0409 0.65155 +95.0492 1.50171 +102.0372 1.433102 +108.0807 2.525442 +110.0965 21.527076 +125.0055 4.086505 +130.0559 10.794558 +138.0915 100 +139.0988 0.587262 +140.107 2.168123 +143.0162 32.006883 +144.0766 0.495398 +156.1019 38.332745 +162.9942 0.480713 +170.0633 0.746882 +176.0488 27.507708 +188.0741 94.211162 +192.0437 2.570695 +222.0823 4.799023 +231.1161 0.969729 +267.139 0.506575 +268.075 8.051371 +286.0857 6.475613 +313.1327 3.244926 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +146.061 0.344247 +173.108 0.268184 +174.0562 1.999462 +199.0879 0.34533 +200.072 19.297889 +217.0986 7.39274 +243.0785 0.10902 +261.0883 100 +275.1039 5.934302 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 4.045101 +88.0393 8.351272 +91.0542 3.624301 +103.054 1.248604 +120.0808 61.656681 +121.0648 4.05657 +130.065 2.565773 +131.0491 2.655516 +147.0918 0.458304 +157.0647 1.079106 +163.0753 4.734917 +172.0757 3.137051 +175.0866 27.519839 +180.102 100 +182.0601 3.14884 +189.1022 3.23427 +190.0862 2.796952 +200.0705 26.149533 +203.0816 2.86328 +217.097 8.127344 +218.0812 3.018655 +228.0655 3.896283 +235.1078 66.363292 +242.0804 0.765504 +245.0918 3.599225 +260.0916 13.544928 +263.1032 0.626448 +277.1183 1.867991 +295.1293 3.91495 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +81.0222 15.078741 +97.0408 100 +118.0666 56.090528 +200.0716 49.054332 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +97.0405 97.391927 +118.0662 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0695 1.919454 +166.0773 2.996221 +187.1076 6.301829 +193.0751 0.22813 +201.0466 100 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +174.0557 2.847006 +200.0717 25.861459 +217.0979 8.3181 +261.088 100 +275.1037 5.402631 +293.1144 97.676935 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +146.0609 2.050988 +173.1089 1.441847 +174.0556 2.733606 +200.0719 29.130683 +217.0984 8.948519 +261.0881 89.128599 +275.104 7.562255 +293.1145 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0703 2.002892 +166.0772 10.961866 +193.0763 1.07863 +201.0463 100 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0416 1.159743 +56.0495 2.545816 +58.0652 19.609443 +65.0387 0.797827 +66.0465 2.638146 +67.0543 5.261102 +68.0495 7.774006 +79.0543 2.778211 +80.0498 0.726142 +81.0334 1.33777 +81.0574 2.770566 +81.0699 6.075416 +82.0652 18.868214 +83.0608 0.95081 +88.9928 1.240635 +91.0546 1.437237 +93.0699 3.544282 +94.0414 71.20454 +94.0653 9.634542 +95.0492 8.131196 +95.0731 15.123436 +97.0761 9.999824 +98.0839 5.518947 +99.0553 1.827401 +102.0374 0.999703 +108.0809 18.102143 +110.0966 100 +123.0674 0.968818 +130.0561 1.89647 +138.0916 5.172322 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0416 2.442044 +56.0495 4.662414 +57.0445 1.783141 +61.0107 2.870263 +71.0607 1.709306 +81.0335 48.971045 +83.0603 3.640854 +94.0648 1.847513 +95.0492 3.903497 +97.076 43.15249 +98.0838 18.452122 +102.0372 100 +107.0491 18.586475 +115.0328 1.881569 +117.0484 3.37192 +118.0653 2.449184 +120.0811 2.87729 +121.076 10.019714 +124.0763 3.298936 +125.0055 68.285328 +129.0481 4.668081 +130.0558 18.516437 +132.0441 7.43765 +133.0523 3.352654 +134.0605 1.68936 +135.0917 15.75939 +147.0675 1.95988 +148.0756 19.080709 +149.0707 4.4149 +151.0205 1.584643 +163.0861 7.30375 +164.0936 2.317777 +167.0643 1.912338 +177.1019 9.657793 +178.0315 4.457456 +191.1172 3.660913 +192.0476 2.373083 +270.0958 2.816205 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0414 1.718659 +56.0493 2.311923 +81.0335 21.557879 +83.0602 3.787632 +84.068 3.776279 +88.0216 3.141969 +95.0492 2.787942 +97.076 18.367823 +98.0838 52.600122 +102.0372 96.96103 +107.0489 2.765072 +113.0709 1.96996 +114.0783 1.75905 +117.0482 3.102177 +118.032 2.930896 +124.0756 14.059303 +125.0056 100 +130.0559 61.828873 +135.092 5.746566 +144.0765 4.663419 +147.0589 3.575031 +148.0759 8.770908 +153.0372 5.081471 +154.0555 1.425984 +163.0857 2.098394 +164.0945 7.271291 +165.1021 25.378916 +167.0638 7.980053 +170.0632 7.518717 +176.0488 90.479884 +177.1021 13.37232 +178.1106 5.053306 +181.0793 15.113795 +191.1177 35.729733 +192.0479 4.554962 +193.0552 9.278859 +224.0977 13.433781 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0417 2.166224 +56.0494 1.983766 +81.0335 17.450209 +83.0602 4.446182 +84.0682 2.994519 +88.0214 3.334839 +95.0491 6.181335 +97.076 23.304294 +98.0838 46.799711 +101.0293 2.137883 +102.0372 93.184944 +110.0602 1.955791 +115.0324 2.507498 +117.0484 1.571638 +118.0319 2.699722 +124.0757 13.247721 +125.0056 100 +129.0479 3.492847 +130.0559 63.584259 +131.064 2.782104 +135.0917 4.933203 +144.0766 4.697806 +145.0431 2.590981 +147.0589 2.282748 +148.0757 8.61071 +153.0369 3.904094 +163.0863 2.572552 +164.0944 7.183497 +165.1022 21.520902 +167.0636 5.456054 +170.0634 6.148221 +176.0487 91.853916 +177.1021 8.795371 +178.1102 3.894475 +181.0792 15.451832 +191.1178 36.529988 +192.048 2.839595 +193.0554 7.906502 +223.0903 2.71191 +224.0977 12.308116 +270.0963 1.88156 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +58.9951 0.18402 +61.0106 1.599488 +62.0184 0.360135 +76.0215 0.256388 +78.9944 3.636957 +86.006 0.395741 +88.0216 18.25944 +93.0099 1.317264 +104.0165 0.818512 +109.005 0.57979 +110.9665 2.011165 +119.9937 1.861253 +123.9982 2.639335 +124.9821 100 +127.0156 1.309967 +128.977 1.200028 +140.9591 0.582803 +142.9926 81.996344 +155.9702 2.145508 +156.9541 14.451775 +158.9692 0.199489 +169.9881 0.135554 +170.9698 47.770355 +197.9809 1.78141 +198.9647 7.633254 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +61.0106 1.282383 +62.0184 0.858411 +62.9995 0.201477 +76.0216 0.541658 +78.9944 11.089622 +88.0216 10.130202 +92.0263 0.229693 +93.01 4.736802 +104.0162 0.987605 +109.005 0.567078 +110.9665 2.9095 +119.9938 0.954059 +123.998 4.09973 +124.982 100 +127.0155 1.613504 +128.977 2.908301 +140.9597 0.237742 +142.9926 85.022352 +144.9968 0.19218 +155.97 1.97832 +156.9541 13.138668 +170.9699 7.704763 +198.965 0.506758 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +58.9951 0.421243 +61.0107 1.124768 +62.0185 1.804343 +62.9994 0.951118 +76.0216 1.070029 +78.0104 0.237401 +78.9944 27.828648 +86.0061 0.279896 +88.0216 6.502596 +92.026 0.679477 +93.0101 13.12263 +94.9718 0.302881 +97.0049 0.367893 +104.0166 1.113118 +109.0048 0.564438 +110.9665 4.140737 +111.0204 0.239205 +119.9938 0.564352 +123.9981 4.726155 +124.982 100 +127.0156 2.427129 +128.977 5.058572 +142.9926 87.680243 +155.97 1.235075 +156.9541 8.730602 +170.9702 1.517074 +230.007 0.191815 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0416 3.46459 +56.0495 2.426586 +61.0108 1.156697 +81.0335 26.398041 +83.0604 3.410655 +84.0682 3.807476 +95.0491 3.21021 +97.076 30.821611 +98.0838 30.104892 +101.0293 1.959596 +102.0372 100 +107.0492 7.64098 +110.0597 2.855875 +117.0479 3.281453 +121.0761 4.517174 +124.0756 6.073286 +125.0055 91.1754 +129.0483 3.525144 +130.0558 33.621852 +132.0436 1.656066 +133.0521 2.508338 +135.0915 9.419854 +148.0756 16.579175 +149.071 4.15461 +151.0199 1.730663 +163.0863 4.761671 +164.0945 5.018555 +165.1023 16.528862 +167.0631 2.597425 +176.0488 10.970465 +177.1022 14.025846 +178.0313 2.988164 +181.0795 5.931516 +191.1178 12.508151 +192.0484 3.70372 +223.0889 1.615413 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +88.0216 0.83561 +124.9818 0.976921 +156.954 0.171147 +170.9698 6.565185 +197.9811 1.078388 +198.9648 100 +230.0069 0.156623 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +97.0407 100 +189.1037 36.677967 +200.0719 49.342374 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +58.065 0.600718 +94.0411 1.771946 +95.0491 0.772872 +96.0556 0.240928 +110.0965 6.790451 +116.9814 0.217148 +130.0559 1.783068 +138.0913 17.037805 +139.099 0.614074 +140.1064 0.273695 +143.0161 3.673096 +156.1018 3.568912 +176.0488 2.433339 +188.0741 4.662669 +192.044 0.731742 +222.0828 0.637083 +268.0738 0.569973 +286.0854 0.633245 +331.1436 100 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +58.995 1.028163 +59.9997 0.569839 +61.0106 1.164261 +62.0184 4.107328 +62.9452 0.267224 +62.9994 2.910392 +72.0442 0.310746 +76.0215 1.509001 +78.0103 1.2344 +78.9943 59.771078 +88.0215 5.067627 +92.0259 1.441279 +93.0099 25.633384 +94.9716 0.783709 +97.005 0.66041 +104.0163 0.48452 +109.0047 0.582885 +110.9663 4.807494 +111.0206 1.236778 +119.9935 0.409996 +123.998 5.573638 +124.982 100 +127.0154 2.945452 +128.9769 7.720045 +142.9925 90.473165 +155.9701 0.720694 +156.954 4.443244 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 3.95647 +77.0389 0.516194 +88.0393 6.981967 +91.0542 15.041672 +93.0699 1.626822 +98.0237 0.621378 +103.0542 9.998355 +117.0702 0.453016 +118.0649 0.624937 +119.0733 0.354549 +120.0808 100 +121.0648 10.137318 +129.0697 1.216624 +130.0651 6.401089 +135.0805 0.661478 +144.0807 2.822175 +147.0912 0.91565 +154.0651 1.449729 +155.0608 0.379008 +157.0644 0.691535 +172.0755 1.694065 +175.0871 0.456223 +182.0604 1.913547 +200.0703 0.796683 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +61.0106 1.591483 +78.9943 1.013709 +88.0216 28.922018 +93.01 0.418597 +104.0165 0.432127 +109.0051 0.203464 +110.9663 0.568084 +119.9936 1.444125 +123.9981 0.663316 +124.9821 66.565567 +127.0155 0.377587 +128.9771 0.278757 +140.9593 0.441163 +142.9926 43.682464 +155.9702 0.636807 +156.9541 6.5986 +158.9699 0.855662 +169.9855 0.163509 +170.9698 100 +197.9808 8.207189 +198.9647 79.622664 +230.0065 1.663842 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 0.375481 +88.039 0.588885 +120.0808 7.635432 +163.0756 0.515499 +175.0866 3.426713 +180.102 24.288325 +189.1024 0.481498 +190.086 0.329008 +200.0706 3.454707 +203.0815 0.658251 +217.0972 2.705394 +218.0818 0.527174 +228.0658 1.570081 +235.1078 38.74865 +245.092 11.747056 +246.0759 0.34039 +249.1226 0.483285 +260.0918 12.865339 +263.1026 7.448298 +277.1183 30.398522 +278.1023 1.02337 +295.1292 100 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.8399998680251883E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1289 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +116.0462 100 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +58.9949 1.063301 +59.9997 0.666961 +61.0106 1.377326 +62.0185 4.295926 +62.9453 0.34619 +62.9994 2.610548 +76.0215 1.431448 +78.0104 1.129327 +78.9943 59.948004 +88.0216 5.381594 +92.0261 1.767742 +93.01 28.065812 +94.9714 1.031037 +97.0051 1.282332 +104.0163 0.898604 +109.005 0.563022 +110.9665 5.328249 +111.0206 1.22704 +119.9937 0.438964 +123.9981 6.975177 +124.982 100 +127.0156 3.298163 +128.977 7.613011 +142.9926 92.717704 +155.9697 0.501907 +156.954 4.934183 +170.9696 0.426731 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +346.1186 1.686547 +372.0978 100 +390.1085 12.315938 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +58.065 1.126258 +68.0494 1.383742 +82.0652 1.183311 +84.0678 0.440625 +93.0696 0.600394 +94.0414 18.040335 +95.0492 4.754179 +95.0731 0.491483 +96.0568 1.845643 +98.0842 0.989882 +108.0808 1.311654 +110.0965 53.075722 +125.0053 0.761939 +130.056 3.84445 +138.0914 100 +139.0992 3.361636 +143.0161 3.348183 +146.0507 1.12977 +176.049 3.332164 +188.0739 1.452775 +192.0438 7.129571 +193.0513 0.49805 +222.0818 2.187607 +240.0929 0.778858 +268.0754 0.738135 +286.0853 0.565432 +331.145 4.500998 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +58.0652 3.367011 +61.9792 10.814591 +67.0291 1.483272 +68.0244 95.638998 +71.0604 37.261903 +79.0058 19.938892 +83.0604 27.476673 +90.0106 1.421044 +96.0556 27.955789 +104.001 100 +108.0557 2.398218 +110.0462 2.743329 +110.0713 5.038081 +119.0372 4.795328 +132.0323 17.242331 +136.0868 5.116225 +138.0775 2.761145 +144.0322 1.109723 +146.0227 8.498386 +174.0538 4.207946 +214.0857 5.56146 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.0939 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +212.0461 100 +312.0774 36.280596 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 140 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +51.0228 0.474895 +53.0385 0.478985 +63.023 0.229334 +65.0386 0.441993 +66.0464 0.482097 +68.0131 0.342051 +68.9972 0.881037 +77.0385 1.575826 +78.0338 1.104555 +78.0464 1.121317 +79.0417 0.222098 +79.0543 0.579791 +82.0287 0.269662 +89.0386 9.203005 +90.0465 0.606993 +91.0417 1.960828 +91.0543 1.275687 +92.0256 0.580521 +92.0495 0.533021 +95.0493 0.691794 +102.0339 2.168134 +102.0465 1.120264 +103.0417 1.445339 +103.0543 1.534375 +104.0495 9.499669 +105.0336 3.188188 +105.0448 0.890081 +105.0573 0.534445 +106.0414 0.370795 +106.0651 0.434837 +107.0492 0.722572 +108.0442 0.308896 +114.0339 6.106685 +115.0417 1.337367 +115.0543 0.950668 +116.0495 12.552439 +117.0336 1.474558 +117.0573 1.69553 +118.0289 0.318155 +118.0414 2.164627 +118.0653 0.216597 +119.0367 2.617693 +119.0493 0.204429 +120.0445 4.350445 +121.0287 0.223012 +121.0648 0.447803 +127.0417 4.761245 +128.0495 7.080057 +129.0338 1.750452 +129.0448 14.209239 +130.0289 4.792721 +130.04 15.172395 +131.0369 0.247929 +131.0491 0.656129 +131.0604 0.612763 +132.0445 2.979514 +133.0285 2.82073 +133.0523 5.265541 +134.0362 1.127412 +134.0601 6.032444 +140.0494 0.976902 +141.0448 2.594043 +142.0524 1.038348 +143.0366 2.001741 +143.0605 2.436293 +144.0445 15.4208 +145.0285 1.408456 +145.0523 2.37206 +146.0237 2.701745 +146.06 1.249111 +147.0554 0.26049 +153.0444 0.333928 +154.0289 1.075324 +154.0526 1.003935 +155.0365 0.740811 +155.0604 3.970057 +156.0444 49.981516 +157.0284 0.376925 +157.0522 1.188183 +158.0361 0.272371 +159.0314 0.689094 +159.0552 0.838058 +160.0397 0.42796 +161.0479 0.239275 +162.0313 0.580467 +162.0549 0.577045 +169.0396 0.839274 +170.0235 0.372984 +170.0476 3.376932 +171.0553 8.879017 +172.0394 100 +173.0475 0.191763 +181.0398 2.082114 +182.0475 3.14673 +182.0711 0.205607 +183.0553 3.954871 +184.0392 0.490731 +186.0432 0.228345 +186.0548 0.396453 +187.0505 0.426431 +190.0652 1.22763 +195.0557 0.151872 +197.0347 0.847236 +197.0701 0.149322 +199.0503 4.449039 +200.0343 9.254322 +201.0422 0.420699 +204.0808 0.543055 +205.076 0.702619 +210.0423 0.621158 +211.0501 0.90987 +217.076 1.204091 +218.084 0.818421 +220.0757 0.640359 +227.0445 0.328357 +229.0762 0.790562 +231.0912 0.312035 +232.0756 0.47791 +232.0877 0.268376 +233.0712 0.997531 +242.0322 1.237935 +244.0869 1.702482 +245.071 4.372372 +246.0787 0.458425 +247.0869 0.444947 +256.0874 0.267111 +257.0721 0.44117 +259.0859 0.232743 +260.0719 0.159421 +261.0791 0.20613 +271.0875 0.300913 +272.0819 4.501375 +273.0662 1.643213 +273.0905 0.230998 +274.0734 0.674844 +275.0813 0.388745 +283.074 0.344991 +300.0768 3.514816 +328.0719 3.650993 +372.1085 1.015013 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 5.480132 +88.0394 10.276992 +91.0543 8.215266 +93.0695 0.336547 +103.0543 3.069153 +120.081 100 +121.0648 8.971899 +129.0697 0.403812 +130.0652 7.188909 +131.0492 3.20253 +135.0803 0.575015 +144.0809 1.121676 +157.0648 1.757092 +163.0755 2.389339 +172.0758 5.359288 +175.0867 22.668899 +180.1021 24.334682 +182.0599 3.848154 +189.1021 0.911248 +190.0865 4.085848 +200.0707 16.334138 +217.097 1.357186 +218.0814 0.933446 +235.1081 5.482478 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +93.0573 3.578558 +104.0495 32.190968 +128.0262 14.214745 +138.0105 1.37092 +153.0214 10.386331 +163.0058 7.341178 +166.0054 3.136074 +172.9768 0.374626 +195.0915 1.045874 +207.0679 2.017073 +214.0418 1.188939 +216.0579 0.665728 +229.0526 1.416044 +231.0684 24.785872 +241.0529 100 +242.0374 0.708788 +257.0477 2.534701 +269.0474 5.312785 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0287 0.928439 +120.0808 7.67035 +163.0754 0.547056 +175.0867 3.461506 +180.1019 25.398264 +189.1022 0.467431 +190.086 0.295522 +200.0705 3.282643 +217.0973 2.476906 +218.0814 0.574212 +228.0653 1.495823 +235.1078 38.204695 +245.0919 12.546681 +246.0751 0.368046 +249.1239 0.501627 +260.0915 14.971959 +263.1025 8.481962 +277.118 27.683783 +278.1018 1.470913 +295.1289 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +77.0386 7.002097 +79.0543 1.140858 +86.9996 0.974696 +90.0339 2.18015 +93.0573 22.773715 +95.0492 0.833593 +98.9996 2.769234 +100.0182 1.073091 +104.0495 100 +105.0448 3.467165 +117.0451 0.734641 +118.0526 12.710283 +126.0106 4.354989 +128.0262 8.832447 +129.0447 0.715408 +138.0105 9.399299 +139.0058 8.279388 +145.0508 1.991842 +151.0542 1.971538 +152.0135 1.419807 +152.0621 2.497653 +153.0214 15.925357 +163.0058 46.271362 +164.0011 11.499431 +166.0055 1.451891 +172.9774 0.58857 +178.0651 2.906139 +179.0007 1.000355 +179.0729 2.96868 +180.0809 1.009222 +194.0838 2.763837 +195.0917 8.872285 +205.0761 8.287313 +206.084 2.426544 +207.0679 1.165274 +214.0419 4.934992 +229.0528 10.473375 +231.0678 1.099778 +239.0361 1.476522 +240.0452 1.045761 +241.0526 47.677462 +245.0807 0.683966 +257.0476 2.532007 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +120.0804 1.33343 +180.102 13.761648 +200.0713 0.357044 +203.0818 0.250928 +217.0968 1.353249 +235.1079 38.963843 +245.0921 27.358249 +260.0917 13.166776 +263.1026 28.603335 +277.1186 100 +278.1022 2.756595 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +286.1441 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +179.0018 0.899384 +242.0378 1.227537 +257.0488 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +179.0017 84.384516 +241.03 78.277898 +242.0382 100 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 5.381725 +88.0393 10.315077 +91.0542 8.165987 +98.0237 0.484345 +99.0079 0.342473 +103.0542 3.20286 +119.0729 0.527499 +120.0808 100 +121.0648 8.907121 +130.0651 7.608217 +131.0491 3.513517 +135.0805 0.555462 +144.0806 0.838357 +147.0916 1.484856 +157.0648 1.845906 +163.0754 1.838795 +172.0757 5.604322 +175.0866 22.964157 +180.1019 22.696559 +182.06 4.235494 +189.1024 0.798716 +190.0862 3.69576 +200.0706 16.214965 +217.097 1.372403 +218.0809 1.097817 +228.066 0.311683 +235.1077 4.978625 +260.091 0.38536 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0416 0.732894 +56.0494 0.838359 +58.0651 5.779493 +65.0385 0.532738 +66.0466 0.764863 +67.0543 1.188481 +68.0495 4.162194 +81.0699 2.634407 +82.0651 6.77028 +84.0683 1.098095 +93.0699 1.855349 +94.0414 38.515139 +94.0652 1.969414 +95.0491 7.516302 +95.0729 3.803621 +96.057 0.924217 +97.076 3.483561 +98.0838 3.424611 +99.055 0.679944 +102.037 1.586119 +108.0808 7.856557 +110.0965 100 +125.0055 0.589674 +130.0559 1.572469 +138.0913 14.465991 +143.0159 0.89 +146.0508 0.742783 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +55.018 4.178059 +58.0652 22.461074 +91.0543 8.201612 +105.0702 2.795027 +107.0491 5.098596 +115.0542 7.964494 +117.0694 9.411773 +121.0648 4.680356 +123.0441 19.738423 +128.0618 5.519545 +129.0699 11.751711 +131.0491 4.753997 +131.0857 3.489283 +141.0701 13.469106 +143.0488 3.38114 +143.0858 3.244758 +145.0647 31.355557 +147.044 35.766641 +152.0615 6.838992 +153.0699 80.733888 +155.0603 9.545868 +155.0856 75.648419 +157.0648 75.670336 +159.0808 3.964785 +160.0515 10.284079 +161.0599 8.726248 +162.0908 3.58749 +165.0699 85.140998 +166.078 11.961493 +167.0863 4.229361 +168.0569 8.1641 +169.0648 6.549127 +171.0446 14.541318 +171.0805 16.398468 +173.0598 30.999578 +173.0965 12.392136 +178.0785 5.344205 +179.0855 7.484355 +181.0648 100 +182.0724 5.911893 +183.0806 61.719286 +184.0518 16.506791 +185.0598 79.604232 +186.0677 11.096111 +187.0752 6.717242 +190.0778 9.360291 +191.0855 28.892424 +193.065 13.594048 +193.1014 4.51748 +194.073 11.739849 +195.0805 3.624341 +197.0594 4.763992 +198.0674 13.914321 +199.0756 23.1525 +201.0912 67.3999 +209.0599 43.719634 +209.0966 9.213672 +211.0752 42.471178 +219.0801 6.110957 +222.0674 4.125554 +227.0702 29.819704 +229.0865 19.078308 +252.1018 3.911075 +268.1328 5.34577 +286.1434 48.992426 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0298 4.887935 +97.0404 4.037281 +126.0437 5.211106 +146.061 33.683136 +173.1085 19.672708 +174.0565 11.178973 +189.1037 2.750575 +199.0878 11.026565 +200.0719 100 +201.0676 4.563568 +217.0985 55.339952 +243.0776 8.973111 +261.0881 49.537714 +275.1035 9.899089 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +201.0919 0.157601 +229.0859 0.28563 +286.144 100 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0299 10.472673 +81.0222 4.839721 +97.0407 54.209001 +118.0663 10.146058 +126.0439 9.978161 +146.0613 29.873044 +173.1089 18.662929 +174.056 13.01956 +189.1038 24.424938 +200.0718 100 +201.0674 18.694531 +217.0981 29.12801 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +82.0287 0.25635 +83.0128 0.218241 +89.0385 0.142597 +91.0544 0.25908 +106.0652 0.318266 +107.0491 0.402134 +118.0414 0.220681 +120.0445 0.518604 +121.0648 0.113481 +129.0449 1.127836 +130.0402 0.235307 +130.0652 0.111658 +131.049 0.26966 +132.0442 0.237906 +133.0525 0.255023 +134.0602 6.600051 +141.0449 0.530295 +143.0605 3.622361 +144.0447 0.103052 +145.0285 2.095041 +145.0525 0.252678 +146.0605 0.183216 +147.0442 0.196467 +155.0607 0.200887 +156.0445 1.194208 +157.0283 0.187168 +158.0602 0.200851 +159.0551 0.112767 +160.0394 0.341581 +160.0759 0.209228 +161.0711 0.254589 +162.0551 1.328177 +168.0447 0.13794 +169.0397 2.793181 +170.047 0.121089 +170.0604 0.176954 +171.0318 0.19745 +171.0555 1.758753 +172.0395 3.320976 +173.0476 0.280993 +174.055 0.209139 +175.0394 0.20217 +176.0709 0.117828 +177.0548 1.747402 +182.0475 0.15364 +182.0714 1.060704 +183.0554 4.690195 +184.0395 0.358155 +185.0235 0.300446 +186.0551 0.84206 +187.0503 1.354573 +196.0507 0.365254 +197.071 0.496992 +198.079 0.227483 +199.0504 0.753047 +200.0342 0.704123 +201.0422 3.324196 +201.066 3.97149 +202.0501 0.552892 +203.0817 0.179891 +207.0557 0.110818 +210.0428 1.408209 +210.0663 2.882596 +211.0503 0.760543 +212.0342 0.435911 +216.0657 8.874863 +227.0449 0.151397 +231.0919 0.211589 +233.0704 0.111597 +242.0324 1.806096 +245.0713 0.195708 +246.0798 0.1561 +247.0871 0.125952 +257.0697 0.144768 +258.0797 0.124312 +259.0875 0.25081 +260.0711 0.257138 +261.0773 0.210188 +261.1029 0.229546 +262.0867 0.46334 +271.0863 0.244812 +272.0818 1.174455 +273.0666 1.012916 +273.0898 1.693969 +274.0748 0.304399 +275.0818 0.509846 +284.0825 0.459493 +285.0899 0.221801 +286.0746 0.154378 +286.0976 0.154048 +287.0817 2.196912 +288.0659 0.760675 +288.0892 0.490049 +288.1133 0.843327 +289.0973 1.483429 +300.0768 1.541933 +300.1134 0.18285 +301.085 9.617406 +303.0765 1.197278 +312.0763 0.937105 +313.0602 0.174989 +314.0926 1.286936 +315.0774 0.439108 +315.1006 1.56082 +316.1083 5.07392 +317.0926 1.147357 +326.0919 0.131146 +328.0721 4.332218 +328.1066 0.427303 +329.0798 100 +340.0726 0.479437 +344.1031 67.838222 +345.0857 0.295167 +346.1185 0.412858 +372.0971 10.165924 +390.1098 0.137834 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0693 1.198739 +187.1074 2.302497 +201.0463 68.883233 +389.1621 100 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +55.0176 2.467577 +58.0652 7.951302 +67.0543 2.011647 +91.0542 9.128666 +103.0545 5.023734 +105.0703 3.452436 +107.049 2.523482 +115.0543 17.769341 +117.0699 11.414126 +123.0441 9.358709 +128.0621 18.846273 +129.07 19.434176 +131.0493 7.341113 +139.0537 2.847252 +141.0699 12.958604 +143.0858 4.245876 +144.0568 10.813521 +145.0649 21.2638 +147.0442 23.889177 +151.0544 3.490257 +152.0621 32.400901 +153.0699 100 +154.0777 7.35948 +155.0604 20.102773 +155.0857 49.612039 +157.0649 81.667687 +158.072 4.434792 +159.0806 2.474754 +160.0522 9.123141 +161.06 3.182825 +165.07 83.952864 +166.0777 14.858771 +168.0572 11.344669 +169.0653 8.577734 +170.0724 3.617035 +171.0442 15.043013 +171.0808 11.802724 +172.0524 2.939231 +173.0597 14.584108 +178.0777 9.576428 +179.0861 6.37108 +181.065 83.780521 +183.0808 20.103151 +184.0516 22.724137 +185.06 30.387366 +186.0678 5.388393 +189.0693 6.027668 +190.0772 9.886598 +191.0855 13.463971 +194.0729 8.530847 +197.0597 6.531949 +198.0679 7.827404 +199.076 6.696974 +201.0908 8.690064 +209.0601 14.246079 +211.0752 8.957267 +219.0811 2.329702 +222.0668 3.002408 +227.0705 6.091601 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +55.0416 0.356906 +56.0492 0.420238 +58.0651 2.165793 +66.0465 0.895054 +67.0543 0.440936 +68.0495 3.663346 +81.0698 1.829574 +82.0652 3.153532 +84.0683 1.310825 +91.0542 0.513073 +93.07 1.196164 +94.0414 30.366676 +95.0492 7.44837 +95.073 1.66969 +96.0571 1.394515 +97.0758 1.434571 +98.0838 2.390239 +99.0554 0.794764 +102.0372 0.906947 +108.0808 4.54217 +110.0965 100 +117.0242 0.576005 +123.0673 0.366371 +125.0054 0.830563 +130.0562 2.817843 +138.0914 69.864785 +139.0996 1.358666 +143.0159 2.316983 +146.0505 1.062694 +147.0584 0.797842 +176.0501 0.682162 +192.0436 3.134833 +222.0821 0.617041 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +82.0298 10.074771 +161.9868 100 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.03 14.460516 +97.0406 35.576419 +146.061 29.528666 +189.1033 11.718415 +200.0717 100 +217.0982 19.586689 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.1084 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +106.065 0.245668 +107.049 0.471558 +120.0443 0.566098 +129.0447 1.23518 +130.0397 0.400755 +131.0491 0.394235 +132.0447 0.191691 +133.0521 0.327456 +134.0601 6.073448 +141.0447 0.630532 +143.036 0.202875 +143.0605 4.00195 +145.0286 2.306709 +146.0604 0.196949 +156.0444 1.188631 +157.0282 0.234947 +158.0345 0.157933 +160.0386 0.535866 +160.0753 0.19348 +160.0876 0.252827 +161.071 0.310946 +162.0551 1.06239 +169.0398 2.59314 +171.0316 0.231181 +171.0554 1.86901 +172.0394 3.583796 +173.0466 0.260871 +176.0711 0.239785 +177.0549 1.692955 +182.0483 0.202532 +182.071 1.062516 +183.0554 5.060674 +184.0398 0.249801 +185.0239 0.318758 +186.0555 0.928221 +187.0504 1.962114 +198.0792 0.290646 +199.0503 0.597742 +200.0348 0.711527 +201.0422 3.613909 +201.066 3.956072 +202.0503 0.669798 +203.0825 0.165766 +210.0427 1.494156 +210.0665 3.160233 +211.0503 0.819647 +212.0338 0.350448 +216.0658 9.736365 +231.0895 0.231326 +242.0323 1.722979 +258.0786 0.250963 +262.086 0.495863 +273.0658 0.978723 +273.0899 1.850972 +284.0787 0.192646 +285.0876 0.229551 +286.0979 0.221509 +287.0822 2.375247 +288.0646 0.759281 +288.1121 0.975332 +289.0971 1.113222 +300.0772 1.535016 +301.084 9.764709 +303.0765 1.257496 +312.0762 1.215706 +313.0613 0.376859 +314.092 1.369524 +315.0988 1.99685 +316.1083 5.782079 +317.093 0.901403 +328.0721 4.494675 +329.0796 100 +340.0721 0.626143 +344.1031 68.093174 +372.0978 10.162206 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 3.88246 +88.0393 7.85949 +91.0543 16.143563 +93.07 1.530148 +98.0236 0.398345 +99.0078 0.393386 +103.0543 12.366596 +104.0495 0.212185 +117.0697 0.283285 +118.0651 0.364541 +119.073 0.446341 +120.0809 100 +121.0648 8.327494 +128.0622 0.277147 +129.07 1.266801 +130.0652 6.656927 +131.0493 0.350458 +135.0803 0.585933 +144.0808 3.320022 +145.0646 0.405668 +146.0597 0.282042 +147.0916 0.544281 +154.0652 1.595405 +157.0646 0.683777 +172.0758 1.522203 +175.0866 0.783062 +182.0602 2.227457 +200.0704 0.581122 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0695 1.60626 +166.0775 9.115183 +193.0759 1.225893 +201.0463 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0684 1.162911 +166.0777 1.139744 +187.1073 1.433961 +201.0463 100 + +# SampleName = Azoxystrobin (free acid) +# InChI = InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12- +# InChIKey = IKCXDZCEWZARFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.0939 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010110111110001010101101111111000000000000000000000000000 +142.0411 67.459068 +168.0568 100 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +58.0651 0.589296 +68.0496 0.34018 +82.0652 0.371038 +94.0412 1.644569 +95.0491 1.072456 +108.0807 0.209973 +110.0964 6.889896 +116.9813 0.133675 +130.0558 1.873703 +138.0913 17.300304 +139.0988 0.496293 +140.1067 0.280507 +143.0161 3.890777 +156.1019 3.425078 +176.0488 2.543507 +188.0739 4.395809 +192.0438 0.96503 +222.082 0.48934 +268.075 0.586848 +286.0856 0.730633 +313.1334 0.196769 +331.1437 100 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +118.0658 100 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.8399998680251883E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1289 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +116.0467 100 +142.0624 10.570644 +144.0362 33.917329 +191.0369 41.273989 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +214.0854 4.08409 +241.0964 100 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +174.0559 0.839484 +200.0716 11.107497 +217.0985 3.272787 +261.0879 100 +275.1037 3.443205 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +96.0556 0.676754 +104.0013 0.197202 +110.0714 0.272498 +163.0979 1.375985 +171.0437 0.212278 +174.0541 1.774236 +177.089 0.25812 +178.1084 0.348332 +186.0539 0.227006 +205.1197 14.712484 +214.0857 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0697 1.524824 +166.0775 3.130303 +187.1075 6.661248 +201.0464 100 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +61.0104 0.165018 +78.9947 0.107934 +88.0215 8.603709 +119.9938 0.120371 +124.982 7.557112 +142.9925 3.089619 +156.9541 1.282629 +170.9697 38.493996 +197.9807 3.669864 +198.9646 100 +230.0067 35.150538 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004324000030919706 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1143 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +146.0611 32.622632 +173.1081 18.271316 +174.0559 13.962177 +199.0875 9.68433 +200.0718 100 +217.0981 55.756172 +243.0769 8.233419 +261.0881 48.290867 +275.1047 9.907115 +293.1141 10.577877 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +58.0651 2.500752 +61.9792 9.866774 +67.0291 1.531012 +68.0243 90.133095 +71.0604 33.145072 +79.0058 16.865248 +83.0604 27.895748 +85.076 0.874258 +90.0105 2.122526 +95.0604 0.547978 +96.0556 26.847439 +104.001 100 +108.0556 3.5786 +110.0461 2.581316 +110.0712 3.233125 +111.0789 0.757097 +119.037 4.023953 +132.0323 16.226601 +136.0868 4.606676 +138.0774 2.104228 +144.032 0.931161 +146.0227 7.902843 +150.0774 0.905707 +173.0587 0.981326 +174.054 4.554803 +177.0885 0.474747 +186.0541 0.913901 +214.0851 4.923927 + +# SampleName = Ranitidine-S-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = SKHXRNHSZTXSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000001000011001101000100110110110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +94.0414 0.53721 +95.0492 1.295505 +102.0372 1.259248 +108.0808 2.029696 +110.0965 22.71994 +125.0056 3.194286 +130.0559 9.659568 +138.0914 100 +139.0991 0.505372 +140.1069 2.242258 +143.0162 31.818713 +144.0766 0.488213 +146.051 0.452497 +156.102 36.185278 +170.0634 0.731057 +176.0488 27.072707 +188.0742 91.811723 +192.0437 1.602837 +222.0822 4.676919 +231.1162 1.722973 +267.1395 0.573062 +268.075 7.817067 +286.0856 7.196135 +313.1329 3.311244 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +58.9951 0.406734 +59.9998 0.154517 +61.0106 1.246457 +62.0185 1.840224 +62.9994 0.804182 +72.0443 0.19837 +76.0215 0.923585 +78.0102 0.410861 +78.9943 27.951844 +86.0059 0.167215 +88.0215 6.497981 +92.0259 0.650468 +93.01 11.366067 +94.9714 0.339225 +97.0048 0.254438 +104.0164 0.805153 +109.0051 0.455016 +110.9664 3.776868 +119.9936 0.57984 +123.998 5.057925 +124.982 100 +127.0154 2.16202 +128.977 5.057687 +140.9589 0.228597 +142.9926 88.923757 +144.9968 0.182175 +155.9702 1.031531 +156.954 8.380197 +170.9698 1.024966 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +88.0215 0.856113 +124.9819 0.760674 +156.9539 0.128956 +170.9698 5.980316 +197.9807 0.979834 +198.9648 100 + +# SampleName = Aspartame +# InChI = InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) +# InChIKey = IAOZJIPTCAWIRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04767599995147975 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1288 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001111010100000010001011100001010011001000011000100110101010101100111111111111000000000000000000000000000 +70.0288 5.198136 +88.0394 9.059431 +91.0543 11.770622 +93.07 0.336959 +98.0237 0.45361 +99.0075 0.304435 +103.0543 5.460662 +119.0729 0.61533 +120.0809 100 +121.0648 8.75521 +129.0699 0.760511 +130.0652 7.266003 +131.0493 1.355434 +135.0804 0.8854 +144.0808 3.042639 +145.0645 0.296995 +147.0917 1.572739 +154.0653 0.592477 +157.0649 1.881731 +163.0758 0.454246 +172.0757 4.530766 +175.0867 6.255725 +180.1019 1.595023 +182.0601 4.1973 +190.0862 1.453705 +200.0707 3.629052 +245.0912 0.308841 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +387.1469 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0697 28.576773 +166.0775 92.463698 +193.076 7.456109 +201.0463 100 +353.1129 1.304913 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +166.0772 0.57935 +187.1076 1.576136 +201.0463 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +55.0542 11.02673 +57.0698 58.008427 +67.0543 5.224476 +69.0699 99.014884 +70.0777 35.830922 +77.0386 13.410973 +81.0447 6.551204 +82.0525 11.528876 +91.0542 5.619573 +94.0413 7.259621 +98.9996 97.538261 +105.0445 4.226199 +109.0396 29.659394 +110.9999 7.76111 +113.015 32.186098 +121.0396 2.986031 +126.9944 100 +129.01 42.254875 +139.0057 71.826817 +141.01 67.719725 +155.0259 25.462144 +175.0752 3.589315 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +79.0542 0.272047 +84.0808 2.487777 +112.0756 0.179802 +153.0696 0.155489 +167.1542 2.130088 +178.0652 0.555772 +180.0807 4.546836 +190.0653 0.497347 +192.0681 0.687682 +192.0807 4.803075 +195.1492 14.175583 +196.0757 0.440694 +205.076 0.541547 +206.0839 4.094446 +207.0918 100 +235.0973 0.249154 +386.223 1.459343 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +164.0621 1.678045 +165.0697 100 +166.0775 76.621556 +193.0759 1.093414 +199.0306 2.17609 +201.0465 2.790062 +353.1134 1.566881 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +164.0621 1.868636 +165.0696 44.025822 +166.0774 100 +193.0756 4.195477 +201.0461 15.0083 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.8399998680251883E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1289 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +125.0067 13.583506 +142.0622 30.86768 +222.0833 100 +329.1296 7.846649 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0302 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +167.1539 0.374947 +180.0805 0.297957 +195.1491 29.153962 +206.0848 0.340957 +207.0916 100 +235.0974 1.781878 +386.2223 5.832213 +401.2328 2.132042 +429.2394 11.778259 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +195.1482 0.484399 +207.0909 3.130305 +401.2333 1.736992 +429.2398 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +80.0497 0.200383 +84.0807 2.719375 +167.1541 1.972611 +178.0643 0.508281 +180.0805 4.782499 +190.0645 0.916037 +192.0802 5.14751 +195.149 14.634036 +205.0767 0.210715 +206.0838 3.792895 +207.0916 100 +386.2227 1.639161 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +75.0085 100 +387.1481 71.538348 + +# SampleName = Perfluorodecanoic acid +# InChI = InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) +# InChIKey = PCIUEQPBYFRTEM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03945199989630055 +# MSLevel = MS2 +# IonizedPrecursorMass = 512.96 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +468.9691 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +67.0542 0.318464 +77.0385 0.571328 +79.0542 1.080806 +80.0495 1.281164 +84.0808 12.333123 +112.0758 0.391458 +129.0445 1.014689 +140.0493 0.759192 +151.0538 0.240722 +152.062 1.105796 +153.0698 2.815621 +163.0544 0.410107 +165.0698 1.751316 +166.065 1.029865 +166.0777 0.997853 +167.073 1.247872 +167.1542 2.349296 +178.0652 4.154506 +179.0603 0.328393 +179.0729 2.753506 +180.0807 31.724496 +181.0756 0.558252 +182.0599 0.54456 +190.0651 6.552706 +191.0728 0.789929 +192.0682 7.464089 +192.0807 12.3805 +194.0601 1.247591 +195.1491 6.594404 +196.0755 2.995186 +205.076 9.615838 +206.0839 25.527208 +207.0918 100 +208.0755 1.485314 +211.0629 0.372629 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +195.049 42.105852 +208.988 3.10538 +220.0453 0.311613 +221.0282 23.52736 +403.0299 0.761751 +446.0354 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +58.0288 0.537346 +68.9947 0.649141 +69.0083 2.985271 +75.9995 0.281041 +83.0241 4.370131 +91.0104 0.226265 +91.9943 0.948703 +110.0213 56.120266 +114.0278 0.24494 +120.0209 0.299344 +123.0356 0.466668 +125.02 0.236939 +125.0458 0.478429 +127.0479 25.907192 +130.0401 5.418568 +133.021 0.428937 +138.0275 1.102483 +139.0118 0.15695 +140.0308 0.388649 +142.0226 0.451586 +144.0004 1.363564 +145.026 100 +148.0194 0.223954 +148.0315 0.95579 +152.0436 0.173832 +153.0274 0.13561 +153.04 0.214917 +165.0224 0.49755 +165.9954 0.376449 +168.0257 7.1078 +173.0473 0.739248 +175.0427 1.401643 +184.0065 0.654626 +186.0019 1.000632 +193.0533 1.808701 +195.0489 35.313433 +199.0263 0.450969 +200.0171 0.305654 +208.9881 0.689708 +221.0282 14.38108 +231.9874 0.902102 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +77.0382 0.495329 +79.0542 1.209954 +80.0495 1.593974 +84.0808 11.500767 +112.0752 0.496688 +129.0448 0.694543 +140.0491 0.774786 +152.062 1.215264 +153.0697 2.825425 +165.0702 1.602614 +166.0656 1.152475 +166.0772 0.890701 +167.0732 1.562471 +167.1543 2.488205 +178.0649 4.10365 +179.0727 2.281734 +180.0806 32.261856 +182.0602 0.391324 +190.065 6.256313 +191.0732 0.926133 +194.0607 1.336609 +195.1492 6.503636 +196.0756 2.091325 +205.0759 9.315959 +206.0837 26.525518 +207.0916 100 +208.0757 1.525136 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +95.0255 4.607163 +121.0407 32.605602 +138.08 7.56782 +151.0875 5.864004 +164.0957 47.487471 +193.1347 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +138.0799 0.16868 +164.0953 0.629885 +175.1248 0.258305 +177.0711 0.948477 +193.1346 100 +195.0811 0.18734 +259.1368 0.352421 +260.1456 0.312058 +287.1553 3.195126 +353.2023 1.718201 +371.2127 5.738524 +399.219 85.47428 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +67.0542 2.710373 +77.0386 6.041282 +79.0542 1.778792 +80.0494 4.433996 +84.0807 26.73893 +95.049 0.94784 +104.0494 1.194302 +105.0447 2.244492 +115.0542 1.217712 +128.0494 1.586501 +128.0618 0.598164 +129.0446 2.852012 +130.0401 1.255137 +139.054 2.31785 +140.0494 9.646466 +151.0541 14.253184 +152.062 41.461532 +153.0698 18.048995 +154.065 4.586998 +155.0602 3.462032 +155.0853 1.586738 +163.0541 11.1197 +164.0493 4.604199 +164.0617 1.417325 +165.0698 40.516373 +166.0651 6.697847 +166.0776 1.706251 +167.0729 7.805602 +167.1543 0.479792 +168.0681 1.933601 +169.0646 3.551479 +177.0571 10.205093 +178.065 18.725576 +179.0602 9.439341 +179.0728 29.577468 +180.0807 60.979197 +181.0759 2.813464 +182.06 1.889975 +183.0676 1.501798 +189.0572 1.981657 +190.065 37.222955 +191.0602 1.758244 +191.0728 5.911804 +192.0681 33.563145 +192.0806 13.431266 +194.0599 3.941292 +196.0756 2.585573 +205.076 100 +206.0837 25.482784 +207.0916 11.304566 +208.0755 1.73453 +211.0627 2.359536 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +193.1347 100 +371.214 0.836611 +399.2191 8.731203 +427.2251 11.805771 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +193.1346 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +95.0254 11.70824 +121.0407 100 +164.0957 34.265446 +193.1347 29.338095 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +97.0119 4.910304 +135.045 8.81899 +137.1085 6.0763 +197.0431 3.904911 +199.0584 23.233027 +215.0646 9.387134 +237.1396 28.520732 +244.1041 73.556275 +245.1112 6.959894 +281.1295 38.08258 +301.1675 3.909243 +335.1588 61.891117 +379.1489 100 +405.1278 3.583086 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +193.1355 0.940638 +427.2253 100 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +425.1526 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +136.013 0.179424 +161.0083 0.243166 +193.0345 100 +224 2.577142 +401.0145 0.114625 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +230.1167 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +95.0252 4.024747 +121.0407 32.992483 +138.0794 11.418973 +164.0954 44.679262 +193.1346 100 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +78.0339 0.953216 +97.0106 11.704669 +124.0393 1.154706 +135.044 13.076701 +163.1226 2.853412 +207.1127 71.277927 +244.1033 0.807728 +245.1107 2.927505 +272.0975 5.874607 +273.1052 5.140795 +290.1082 2.321886 +291.1163 2.361875 +297.1591 1.001034 +341.1494 21.062768 +353.1036 1.082647 +379.1474 3.241174 +407.142 7.873667 +425.1525 100 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +82.9961 100 +123.0925 27.480033 +215.0649 67.229013 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +146.0232 1.551732 +188.0702 16.647254 +230.117 100 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +61.9791 0.908502 +68.0243 16.713265 +79.0058 21.252694 +104.001 31.969153 +110.0461 7.500246 +128.0565 1.578322 +146.0228 100 +152.0936 0.395332 +188.0688 10.489036 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +77.0385 1.685231 +78.0339 5.320708 +79.0542 2.370927 +80.0495 10.092215 +84.081 2.241185 +91.054 1.821469 +97.0106 10.724715 +106.0285 1.930242 +107.0491 100 +119.0603 3.257379 +120.068 4.134955 +124.039 1.914032 +135.044 51.378082 +161.0291 3.137543 +162.0372 4.159462 +163.1229 7.362295 +164.0585 1.739842 +174.0371 5.084445 +201.0479 13.933273 +202.0555 6.400519 +207.113 4.82792 +215.0627 1.372936 +353.1044 1.525449 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +78.0338 1.980731 +80.0496 2.942185 +84.0808 1.1945 +97.0106 19.213728 +107.0491 14.346306 +124.0393 5.062715 +135.0441 100 +137.1075 1.712923 +161.1072 1.361787 +162.0376 1.457881 +163.1229 31.775171 +201.0488 2.870532 +202.0564 3.784486 +207.1127 77.481938 +244.1028 12.276842 +245.1106 8.7093 +272.0975 12.585796 +273.1046 6.192233 +291.1165 2.302222 +297.1594 6.891744 +341.1495 13.567608 +379.1474 4.637799 +425.1531 1.545636 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +121.0292 19.120035 +135.0457 15.649543 +199.0586 38.110999 +215.065 62.978653 +237.1403 24.453641 +244.1041 100 +245.1117 45.139232 +335.1592 8.61482 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +379.1486 28.615619 +423.1384 100 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +82.9962 100 +123.0923 33.301332 +215.0648 45.699328 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +121.0295 15.908008 +123.0926 10.092217 +135.0451 21.203842 +199.0587 36.73412 +201.0487 8.601471 +215.065 61.177778 +237.1398 29.231772 +244.104 100 +245.1112 55.240927 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +139.0501 0.8512 +156.0773 0.947529 +182.0558 56.307728 +227.0113 1.454669 +255.0431 30.524318 +272.0697 72.782782 +408.0606 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +83.0239 2.770973 +139.05 1.719942 +156.0767 6.653614 +157.0607 2.547234 +182.056 100 +212.0011 2.161393 +227.012 6.688056 +252.9912 3.36025 +255.0432 13.201788 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +71.0603 1.153563 +83.0239 23.15965 +100.0393 1.926074 +120.0445 2.42379 +121.0282 3.15088 +135.0555 2.155391 +139.0501 18.535921 +148.0393 4.983727 +156.0766 10.271272 +157.0607 20.76936 +161.0343 1.997899 +162.0184 1.180431 +163.0501 2.867709 +182.0559 100 +212.0012 6.197774 +227.0122 3.252075 +252.9914 1.831742 +255.0433 7.226239 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +77.0385 1.197728 +78.0338 6.105461 +79.0543 1.68527 +80.0495 10.27531 +84.0808 1.643047 +91.0539 1.475077 +97.0106 10.133589 +106.0286 2.702512 +107.0491 100 +119.0603 3.357333 +120.068 5.797186 +135.0264 2.909511 +135.044 47.201037 +153.1025 1.609025 +161.0294 4.241681 +162.0369 4.479079 +163.1227 8.043708 +164.0581 2.450524 +169.0763 1.01296 +174.0373 5.578264 +201.048 11.804829 +202.056 4.064061 +207.1122 2.507173 +215.0643 1.641005 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +77.0384 6.298942 +78.0339 5.116328 +79.0542 3.573222 +80.0493 8.083236 +91.0539 1.655594 +97.0106 9.436472 +105.0444 1.976416 +107.0491 100 +119.0603 4.47116 +120.0684 3.196025 +134.0183 1.319275 +135.0269 2.599825 +135.0439 15.832927 +160.0221 2.954805 +161.0296 4.060002 +162.0372 1.799987 +173.0289 2.125377 +174.0368 6.897361 +201.0478 5.5422 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +78.0339 6.098773 +80.0495 10.347886 +97.0107 14.408991 +106.0287 2.296533 +107.0492 53.975536 +119.06 1.258431 +120.0683 3.22405 +124.0392 4.377049 +135.0442 100 +137.1071 1.46392 +161.0293 4.450868 +161.1074 1.247293 +162.0372 4.710281 +163.1231 26.055325 +164.0582 2.482996 +201.0483 12.765819 +202.0559 9.851982 +207.1129 17.972583 +215.0642 1.731639 +244.103 7.892255 +245.1109 3.600743 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9757 3.8394 +241.1017 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +156.0767 4.95481 +182.0559 100 +227.0124 0.906619 +255.0432 20.613761 +272.0696 35.605598 +298.0484 1.316263 +408.0605 18.526874 +453.1182 25.002479 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +71.0603 7.701771 +81.0447 3.407748 +82.0286 3.337473 +83.024 100 +92.0493 4.814091 +100.0392 9.607454 +105.0447 7.951694 +120.0444 13.295797 +121.0283 8.632199 +135.0554 7.358991 +136.0391 6.770332 +139.0502 78.619374 +148.039 10.991046 +156.0768 8.222177 +157.0607 62.03902 +161.0352 5.023905 +162.0191 3.904898 +182.0559 61.327001 +212.0002 4.595514 +255.0436 3.10474 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +427.2257 100 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +197.0423 0.115887 +199.0591 0.171347 +237.1394 0.828227 +243.0487 0.660098 +244.1037 0.203132 +281.1293 5.593574 +335.1585 2.968607 +379.1486 100 +405.1275 5.045123 + +# SampleName = Propazine +# InChI = InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) +# InChIKey = WJNRPILHGGKWCK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +61.9792 4.467002 +68.0244 45.847801 +79.0059 57.489937 +104.0012 82.069223 +110.0462 13.698733 +128.0567 2.039224 +146.0229 100 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9757 100 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +100.9816 100 +138.1289 44.200531 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +78.0338 2.084131 +80.0494 1.972899 +97.0107 16.674959 +106.029 1.563758 +107.049 10.286259 +121.0109 1.071655 +124.0393 2.720618 +135.0441 100 +162.0373 2.021251 +163.1229 35.101419 +164.0582 1.216318 +201.0477 3.823236 +202.0559 3.681208 +207.1128 78.279205 +244.1029 10.926111 +245.1104 10.087914 +272.0977 10.599538 +273.1055 4.96108 +291.115 1.656591 +297.1599 5.508378 +341.1493 12.076127 +379.1478 3.470636 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +77.0385 4.28726 +78.0338 5.351136 +79.0542 3.930191 +80.0494 6.366861 +91.0542 2.086057 +97.0106 5.826665 +105.0447 1.599072 +107.0491 100 +119.0603 3.411396 +120.0682 3.53637 +121.0102 0.747749 +134.0184 1.108307 +135.0264 1.817791 +135.044 13.074391 +160.0214 2.26587 +161.0293 2.09792 +162.0372 2.389158 +173.0287 1.001477 +174.037 7.492265 +201.048 5.960769 +353.1029 0.682849 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.0386 8.36813 +68.9971 4.480097 +71.0603 8.54014 +80.0494 3.8672 +81.0446 3.010711 +82.0287 5.401401 +83.024 100 +92.0494 9.622415 +93.0083 11.198462 +94.0652 2.580685 +100.0392 6.703763 +105.0446 11.521826 +117.0446 3.024243 +120.0443 12.940464 +121.0283 4.848334 +139.0501 47.252557 +157.0607 22.95284 +182.0561 12.951504 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +82.9961 28.931195 +96.004 15.024432 +121.0296 21.55366 +201.0491 39.678433 +215.065 100 +244.1051 19.435929 +245.1114 54.503308 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +387.1479 100 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +81.0334 2.394119 +83.0606 0.722292 +88.0216 3.089683 +95.0492 1.506527 +97.076 2.624946 +98.0838 19.417203 +102.0372 9.193067 +114.079 1.116069 +117.048 1.247622 +118.032 0.796131 +124.0756 19.990701 +125.0055 15.840313 +130.0559 27.023207 +131.0637 2.188316 +144.0767 16.484655 +145.043 0.753366 +147.0223 0.923043 +147.0587 1.095362 +153.0368 3.01323 +164.0944 2.354263 +165.1021 6.384582 +167.0636 2.020167 +170.0633 5.808528 +176.0488 100 +178.1099 1.06981 +181.0795 3.406743 +191.1177 9.494149 +192.0486 0.57808 +193.0555 3.596803 +195.071 0.790991 +224.0977 20.647672 +225.1058 1.750101 +241.1 0.919782 +270.0904 11.523451 + +# SampleName = Ranitidine N-oxide +# InChI = InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+ +# InChIKey = DFJVUWAHTQPQCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04781600006253939 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1435 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000100000001000000001000000010000101000000000011000001000000110010110101110110111101111101101010001001100100110010100011111000111011101011111111011011111011000000000000000000000000000 +56.0495 8.495725 +61.0105 10.021978 +68.0497 4.895296 +77.0387 2.580583 +81.0334 100 +83.0602 6.425107 +94.0651 4.635102 +95.0488 4.621207 +97.0106 6.334789 +97.076 70.29627 +98.0838 10.097638 +102.0371 98.49891 +104.0495 6.225747 +107.0491 36.579749 +108.0572 3.533241 +118.0652 5.845074 +121.0759 15.519082 +125.0055 44.780289 +129.0477 5.712477 +130.0559 8.578333 +132.0443 17.339927 +133.0519 13.726705 +135.0916 16.910367 +148.0755 15.794272 +149.0703 3.71303 +151.0203 3.413015 +163.087 4.536397 +177.1016 4.483782 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +121.041 2.592496 +138.0801 3.77093 +164.0957 9.340493 +193.1347 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +185.0934 100 +199.0318 70.037404 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0303 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +55.0542 9.990591 +57.0698 34.240638 +65.0385 3.714861 +69.0699 30.179956 +70.0777 14.183365 +72.9837 4.467271 +75.023 5.729949 +77.0387 12.474869 +81.0449 6.853434 +82.0523 5.330821 +91.0541 8.472987 +93.0336 3.603272 +94.0411 7.115028 +98.9996 100 +105.045 3.811041 +109.0395 11.734429 +110.9995 14.691801 +113.0152 9.504749 +121.0402 3.880948 +126.9945 34.79649 +129.0102 14.25759 +139.0057 73.841773 +141.01 16.208713 +155.0262 4.030642 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +66.0099 100 +123.0314 26.074474 +136.0131 31.739515 +161.0083 73.011214 +193.0348 18.316413 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +69.0699 0.306822 +109.0396 0.186298 +137.1071 0.143417 +141.0098 0.139988 +166.11 0.152902 +197.0726 1.370192 +225.0674 0.514802 +293.1053 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +83.0241 0.634381 +156.0766 4.472082 +182.0559 100 +227.0119 3.124224 +252.9913 0.662407 +255.0432 15.734411 +272.0698 3.586165 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +75.0089 3.56323 +387.1483 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +57.0699 12.372844 +67.0542 2.493801 +69.0699 69.939335 +70.0777 2.550654 +81.0447 1.298821 +82.0525 7.457612 +98.9996 1.71577 +103.0309 0.876229 +109.0396 8.865352 +113.0152 3.950731 +124.0631 0.673027 +126.9944 10.179009 +129.0101 26.380718 +137.1073 3.470455 +139.0059 1.087267 +141.0102 36.729543 +155.0257 17.6926 +161.0961 3.1161 +166.1103 2.189921 +190.0982 1.37764 +197.0727 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +221.0125 18.172109 +223.053 16.433705 +233.0117 17.733375 +234.02 100 +263.0957 17.005342 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +164.0959 0.739543 +193.1346 100 +195.081 0.509693 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +67.0541 2.515211 +77.0386 4.723667 +79.0542 4.014079 +80.0495 5.333576 +84.0807 35.364583 +104.0496 0.915655 +105.0449 1.211771 +129.0448 2.793713 +140.0496 2.963942 +151.054 6.632169 +152.0618 16.000967 +153.0697 18.241861 +154.0649 2.002832 +163.054 3.892814 +165.0697 19.100394 +166.0649 5.803509 +166.0772 3.533803 +167.0728 9.048807 +167.154 1.244903 +169.0653 1.612367 +177.0574 2.9043 +178.065 17.532228 +179.0726 19.235421 +180.0806 100 +181.0753 3.151245 +182.0597 1.154765 +190.0649 35.92925 +191.072 4.777524 +194.0601 6.263638 +195.149 1.592549 +196.0757 5.771251 +205.0759 71.273526 +206.0836 59.291632 +207.0914 68.949764 +208.0759 4.256968 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +152.0619 0.235326 +153.07 0.189218 +167.1541 0.703833 +178.0652 0.726843 +179.0732 0.333153 +180.0808 2.822055 +190.0654 0.650422 +191.072 0.215903 +192.069 0.413038 +195.1492 19.451918 +205.0759 0.801366 +206.084 2.845249 +207.0917 100 +386.2225 9.471839 +401.2334 21.94777 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +193.1347 100 +287.1555 0.745238 +371.2111 1.406112 +399.2193 9.034774 +427.2254 10.401756 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +379.1487 30.113266 +405.1268 1.330808 +423.1388 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +67.054 3.365816 +77.0385 5.526539 +79.0542 2.777291 +80.0494 4.885691 +84.0808 27.231881 +95.0493 1.50483 +105.0444 2.119036 +115.0542 1.951648 +128.0494 1.315201 +128.0623 0.985771 +129.0449 4.393139 +139.054 3.083584 +140.0496 9.382176 +151.0543 15.527572 +152.0619 43.570534 +153.0698 19.08707 +154.0651 4.129863 +155.0605 5.654302 +155.0857 1.112397 +163.0542 11.089035 +164.0497 3.267809 +164.0615 1.154837 +165.0698 44.006901 +166.065 7.035585 +166.0772 1.891261 +167.0728 9.492981 +168.068 2.885508 +169.0647 3.843265 +177.0572 10.856084 +178.0649 19.274231 +179.0726 31.956866 +180.0807 61.487166 +183.0681 1.593863 +189.0573 2.276655 +190.0651 38.115438 +192.0689 37.60932 +194.06 4.625258 +196.0759 3.067742 +205.0759 100 +206.0838 24.263866 +207.091 9.360291 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0302 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +67.0302 100 + +# SampleName = Perfluorodecanoic acid +# InChI = InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) +# InChIKey = PCIUEQPBYFRTEM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03945199989630055 +# MSLevel = MS2 +# IonizedPrecursorMass = 512.96 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +218.9862 100 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +97.0107 10.15294 +107.0496 1.514312 +135.0441 13.095465 +163.1234 2.017102 +189.1015 0.80616 +207.1128 69.821418 +245.1106 3.754142 +272.0979 5.736888 +273.1059 5.405481 +290.1078 3.082777 +291.1161 2.043548 +341.1496 18.780941 +379.1468 2.412339 +407.1422 7.154187 +425.1528 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +84.0806 0.141859 +167.1537 0.282087 +192.0814 0.279495 +195.1492 28.565018 +205.0763 0.172737 +206.0838 0.182895 +207.0917 100 +235.0978 2.173315 +386.2225 5.85758 +401.233 1.90263 +429.2394 11.418354 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020535999965431984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0906 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +221.0126 15.666394 +223.0536 12.130786 +233.0117 11.39093 +234.02 100 +263.0954 17.433484 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +58.0287 0.324536 +69.0084 0.783707 +83.024 2.168162 +110.0212 17.208306 +120.0206 0.3204 +125.0456 0.401108 +127.0478 17.130527 +130.0402 1.497232 +138.0273 0.521269 +142.0224 0.423645 +145.026 72.960363 +148.0317 0.593257 +165.9948 0.615863 +168.0255 3.457534 +173.0469 0.951722 +175.0429 1.548556 +186.0021 3.641417 +186.9855 0.217507 +193.0532 1.818216 +195.0489 100 +201.0218 0.611926 +206.0076 0.620535 +208.988 7.712558 +219.0317 0.539142 +220.0441 0.951916 +221.0282 40.675003 +231.9874 4.652525 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +82.9961 29.612332 +96.0041 15.814167 +121.0294 20.882646 +123.0933 20.265895 +135.0458 10.458566 +199.0587 9.779526 +201.05 32.534346 +215.0648 100 +237.1395 9.894214 +244.1041 18.646356 +245.1123 70.322437 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +185.0934 99.144345 +199.0311 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +67.0541 0.755743 +77.0385 3.142193 +79.0542 3.600001 +80.0495 4.1003 +84.0808 32.269534 +95.0491 1.276725 +105.0447 1.013475 +129.0447 3.51174 +130.0394 0.717844 +139.0539 0.756205 +140.0495 3.757448 +151.0544 5.927024 +152.062 14.796907 +153.0699 19.357614 +154.0651 1.904674 +155.06 1.551984 +163.0542 3.076347 +164.049 1.519364 +165.0698 19.357135 +166.065 5.62243 +166.0776 3.12576 +167.0728 9.136945 +167.1544 0.84252 +169.0648 1.913812 +177.0572 3.054635 +178.065 14.714906 +179.0606 3.790037 +179.0728 17.677964 +180.0807 100 +181.0755 1.891646 +182.0604 1.909546 +190.065 33.097063 +191.0605 1.268648 +191.0729 4.207091 +192.0681 35.464784 +192.0806 22.664176 +194.06 6.151187 +195.149 2.311626 +196.0755 5.520694 +205.076 69.529394 +206.0838 59.104528 +207.0916 68.722508 +208.0755 2.741653 +211.0634 1.050361 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +387.1483 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +58.0288 0.453449 +68.9947 0.609188 +69.0083 2.76609 +75.9991 0.364388 +83.024 4.603622 +91.9941 1.083225 +110.0212 52.96146 +114.0278 0.320527 +120.0207 0.404567 +125.0459 0.34725 +127.0478 24.050101 +130.04 4.888464 +133.021 0.291092 +137.026 0.211123 +138.0274 1.377694 +142.0221 0.430883 +144.0005 1.480091 +145.026 100 +148.0192 0.349147 +148.0315 1.13607 +153.0277 0.240785 +153.0403 0.355309 +165.9957 0.579823 +168.0255 7.263221 +173.0469 0.945463 +175.0427 1.583193 +184.0062 0.893141 +186.0023 0.78042 +193.0529 1.567983 +195.0488 33.46161 +196.0748 0.1958 +200.0173 0.469197 +201.0219 0.604332 +219.032 1.102001 +221.0282 14.612725 +231.9875 0.819455 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +127.0479 0.351135 +145.026 0.630919 +164.007 0.338582 +175.0425 0.621418 +195.0489 82.007787 +201.0218 0.893038 +208.9879 1.867892 +220.0436 0.656139 +221.028 100 +363.0165 0.131739 +403.0295 6.562622 +426.0288 1.320135 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +195.1489 1.025875 +206.083 0.226243 +207.0913 3.177 +401.2335 1.404899 +429.2397 100 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +82.9962 100 +148.0227 16.431726 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +68.9946 2.005626 +69.0084 3.611575 +75.9993 0.411052 +83.024 4.137002 +91.0102 1.151779 +91.9942 2.393762 +95.0293 0.637629 +110.0212 68.550794 +123.0352 3.638958 +125.0197 1.619971 +127.0478 11.864853 +130.04 7.951524 +133.021 0.853289 +138.0275 1.129533 +140.0308 1.224612 +144.0004 1.87287 +145.0259 100 +148.0191 0.757632 +148.0312 1.167277 +168.0255 4.682097 +175.0416 0.344729 +193.0529 0.502697 +195.049 4.744452 +196.0754 0.253347 +221.0282 2.313188 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +387.1479 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +121.0408 1.608548 +138.0802 3.594944 +164.0956 10.501648 +193.1347 100 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +237.1395 0.468932 +243.0487 0.346189 +281.1294 4.065368 +335.1585 1.557024 +379.1483 100 +405.1274 2.697057 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020088000042051135 +# MSLevel = MS2 +# IonizedPrecursorMass = 446.0352 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +68.9947 4.718769 +69.0083 3.008269 +75.9993 0.822602 +83.0239 2.645049 +91.0102 1.642167 +91.9942 2.828742 +95.0292 2.09121 +102.0339 1.186772 +110.0212 67.913288 +113.0397 0.745397 +114.0276 1.394059 +119.0103 0.421066 +123.0353 15.062434 +125.0198 6.665004 +127.0477 4.112874 +130.04 7.785265 +133.0205 0.400751 +137.0272 0.388874 +138.0273 0.742706 +141.0265 0.426178 +144.0003 1.310126 +145.026 100 +148.019 0.369561 +148.0306 0.996272 +168.0256 1.31703 +195.0488 0.440022 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +136.0129 0.33829 +161.0084 0.391809 +178.011 0.105545 +193.0346 100 +194.0371 0.282039 +224.0001 3.320585 +401.0148 0.274923 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03551599996853838 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.2397 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +167.1541 0.712475 +178.065 0.809911 +179.0729 0.325723 +180.0806 2.504227 +190.0651 0.601217 +191.0727 0.252951 +192.0681 0.349995 +195.1492 19.675271 +196.0757 0.124457 +205.0759 0.710996 +206.0838 2.95086 +207.0917 100 +235.098 0.164289 +386.2224 9.395621 +401.2333 20.551629 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +97.0121 4.826465 +135.0451 13.061655 +199.0586 24.963972 +215.0642 9.423814 +237.1397 34.750659 +244.1037 92.746462 +245.1112 7.413724 +281.1294 45.206482 +301.1697 4.339122 +335.1583 73.439529 +379.1485 100 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9758 47.053427 +241.1014 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +154.0625 49.028284 +224.9978 20.150221 +268.0397 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +252.0447 1.650505 +268.0401 33.51854 +270.0558 7.035623 +296.035 100 +451.1043 13.586257 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +154.0624 5.121344 +252.0451 4.613162 +268.0401 100 +270.0556 8.407533 +296.0349 19.877243 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.0386 7.938964 +68.9972 3.626199 +71.0603 9.652968 +80.0495 3.377467 +82.0286 5.135766 +83.024 100 +92.0495 13.364278 +93.0083 9.374139 +94.0651 2.35074 +100.0391 4.763166 +105.0445 10.069154 +117.0442 2.547368 +120.0446 11.214781 +121.0281 6.742228 +139.0501 46.748815 +157.0605 22.57139 +161.0345 3.794646 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +252.0451 0.87327 +268.0398 26.848172 +270.0553 2.368349 +296.0346 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.9986 100 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +118.0649 0.910821 +119.0368 0.55694 +120.0443 1.514212 +132.0444 2.39358 +133.0523 2.652225 +134.06 2.154572 +149.0471 10.725443 +162.055 14.017528 +163.0628 16.157265 +164.0706 35.421649 +191.0816 0.435291 +194.0813 100 +216.0668 0.757166 +280.0646 0.585753 +281.047 1.344081 +296.0584 79.647355 +298.0728 1.722756 +324.053 18.404141 +328.0838 2.292338 +356.0793 67.463763 +357.0869 5.211309 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.0646 35.410971 +147.0802 100 +171.0806 44.79929 +173.0955 37.882488 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +104.05 0.249553 +269.0478 8.673478 +287.0583 100 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +66.0464 1.936292 +77.0386 9.264114 +78.0464 4.213017 +79.0543 1.641938 +91.0413 1.920152 +91.0543 13.58762 +92.0259 1.322228 +92.0496 2.696213 +94.0411 1.629285 +104.0495 63.402484 +105.0573 100 +106.0286 4.110499 +106.0652 15.866636 +107.073 3.930469 +108.0443 2.115724 +116.0499 3.021752 +117.0574 3.259267 +118.0651 10.821816 +119.0366 39.713766 +120.0444 65.908555 +121.0647 18.427504 +123.0681 3.886682 +128.0496 2.607095 +130.0283 7.507304 +132.0444 68.603872 +133.0522 84.096501 +134.0238 9.524445 +134.06 11.13774 +138.011 1.75676 +139.0056 5.959615 +146.0599 1.925931 +148.0394 15.580452 +149.0471 59.665246 +162.0549 43.661121 +163.0629 44.424829 +218.0843 3.721497 +243.0771 3.648269 +253.0528 5.290456 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +58.0652 1.008685 +121.0643 0.137539 +137.0596 0.486081 +155.0858 0.298285 +159.0804 0.426652 +161.0598 1.163079 +165.0701 0.447854 +171.0805 0.156359 +174.0679 0.116299 +175.0756 0.550143 +179.0934 0.15582 +181.0648 0.587919 +181.1017 0.103464 +183.0805 2.417585 +185.0603 0.216992 +186.0684 0.178529 +187.0754 1.731648 +187.1118 0.430732 +191.0857 0.333859 +192.1021 0.332755 +193.0648 1.265674 +193.1009 0.149968 +194.0729 0.221294 +195.081 0.156222 +197.0961 0.449581 +198.0674 0.112749 +199.0754 3.046006 +200.0834 0.336395 +201.0911 0.39416 +207.081 0.167576 +209.0595 0.796784 +209.0958 0.437673 +211.0751 0.598611 +212.0834 0.239203 +213.0913 0.823875 +215.1067 9.873699 +219.0805 0.450166 +220.0888 0.120913 +221.0966 0.623259 +223.0755 0.506005 +225.0909 4.084031 +229.1099 0.107321 +230.1174 0.142441 +236.0831 0.228251 +237.0918 0.2122 +238.0985 0.205064 +241.0858 1.795358 +241.1223 0.355132 +243.1015 8.038116 +251.1067 0.73168 +253.1222 0.764058 +266.1174 0.286713 +267.1254 0.735 +269.1168 0.414925 +272.1273 0.118753 +282.1489 3.154404 +285.1356 0.230523 +300.1595 100 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +103.0544 0.184817 +121.0646 0.462377 +132.0809 0.301514 +137.0597 2.330456 +141.0699 0.227577 +144.0803 0.374494 +145.0644 0.169712 +146.06 0.659725 +151.0753 0.312432 +153.0701 0.846734 +155.0856 3.042268 +156.0571 0.205611 +158.0726 0.210012 +158.0963 0.365641 +159.0805 1.889164 +161.0597 8.306652 +162.0915 1.191756 +165.0699 4.446532 +167.086 0.510451 +168.057 0.292084 +171.0805 0.988379 +172.0517 0.145777 +172.0884 0.527841 +173.0963 0.27705 +174.0676 0.348635 +175.0755 4.67754 +177.0541 0.240855 +178.0857 0.491585 +180.102 1.076886 +181.0646 2.138802 +182.0734 0.281405 +183.0805 24.381163 +184.0885 0.263743 +185.0603 0.56875 +186.0681 0.371607 +187.0754 11.041075 +187.1118 2.434957 +191.0855 3.601258 +192.1021 1.512856 +193.0648 8.870128 +193.1012 1.544417 +194.0727 1.391912 +195.0804 0.964996 +197.0959 2.487246 +199.0754 13.565788 +200.0833 2.240203 +201.0695 0.352089 +201.091 1.699127 +202.0773 0.187521 +203.0856 0.863236 +205.1013 0.766338 +207.0808 1.696015 +208.0891 0.264604 +209.0599 2.392267 +209.0961 2.024362 +210.0675 0.36895 +211.0755 3.226806 +212.0829 0.344459 +213.0911 2.881691 +215.1066 100 +219.0804 3.612403 +220.0882 0.916773 +221.096 5.071823 +222.128 0.18215 +223.0752 2.246823 +223.1113 0.384038 +224.0831 0.254483 +225.0909 33.002326 +227.1072 0.588728 +236.0836 1.137198 +237.0912 1.543456 +238.099 1.010793 +239.0693 0.260762 +239.1064 1.533958 +240.1387 0.259589 +241.0857 3.120197 +241.1222 1.608333 +243.1015 40.70577 +250.0985 1.576819 +250.1235 1.091455 +251.1067 4.673973 +253.1224 7.229261 +254.0927 0.258585 +254.1179 0.357741 +256.132 0.314462 +257.1181 0.359164 +257.1414 0.183872 +265.1221 1.13604 +266.1176 2.594962 +267.1255 5.153297 +269.1173 1.323278 +272.1294 0.313217 +272.1652 0.205175 +280.1343 0.368468 +282.149 28.764096 +285.135 0.590251 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +184.016 0.720102 +212.0337 0.161436 +227.0584 100 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9757 100 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +215.1071 0.377069 +243.1015 0.681989 +282.1486 0.394264 +300.1592 100 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +119.0857 35.638503 +121.0648 92.619061 +147.0804 100 +265.158 31.984681 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +54.0338 1.235183 +63.0229 3.26843 +65.0385 0.601 +72.0808 0.687889 +78.0338 1.470654 +82.0289 1.154222 +87.9948 0.985977 +90.0338 8.945223 +92.0493 1.067811 +93.0573 5.368529 +98.9996 2.163117 +100.1121 2.202368 +102.0102 0.664542 +105.0446 0.804024 +108.0444 2.135129 +113.0025 3.80528 +115.9897 0.59012 +120.0444 2.476061 +126.0105 10.969351 +128.0261 6.203512 +129.01 3.10457 +140.9976 50.643238 +144.021 3.64178 +147.055 1.159473 +148.0631 6.209489 +154.0054 7.345524 +156.0211 12.474741 +168.0085 42.408756 +168.9925 18.432213 +170.0003 5.652908 +181.0163 0.942815 +182.024 3.384306 +183.032 14.238688 +184.016 100 +187.0032 5.00883 +211.0268 2.412585 +212.0346 21.584516 +227.0588 4.293295 +300.1467 0.637524 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +100.1122 0.532906 +184.0159 11.068087 +227.0582 100 +300.1474 41.021846 + +# SampleName = Ethambutol +# InChI = InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 +# InChIKey = AEUTYOVWOVBAKS-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100100000001100010000100010001101101010100010001011010000001100100001110101011111110010000000000000000000000000000 +116.1069 100 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +54.0338 0.837619 +63.0229 2.148115 +65.0385 0.646423 +72.0807 0.787721 +78.0338 0.977411 +82.0287 1.068722 +87.9947 0.402743 +90.0338 8.942682 +92.0494 1.12196 +93.0572 4.680175 +98.9996 1.147942 +100.112 1.606074 +102.0104 0.31169 +105.0447 0.617979 +108.0443 2.464637 +113.0026 3.440281 +115.9897 0.378698 +120.0443 2.567394 +126.0104 9.778239 +128.0261 4.889621 +129.0101 1.860509 +140.9976 50.615075 +144.0209 3.343661 +147.0553 1.028939 +148.063 6.338493 +154.0053 6.418439 +156.021 11.234202 +168.0085 40.820531 +168.9924 20.671286 +170.0002 5.480593 +181.0162 1.388901 +182.024 3.13609 +183.0319 13.174158 +184.016 100 +187.003 4.177334 +211.0268 1.696356 +212.0346 22.305653 +227.0579 2.070182 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +184.016 0.737816 +212.0342 0.107821 +227.0582 100 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.0647 30.982925 +147.0806 100 +171.08 36.707069 +173.0959 45.402769 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +56.0493 0.200028 +57.0699 4.444735 +58.0651 100 +62.06 12.61235 +71.0855 1.963842 +72.081 0.182972 +85.1011 1.296354 +100.112 0.224987 +114.1277 0.375618 +128.1439 0.205166 +170.1903 0.222946 +184.2059 12.969911 +202.2164 26.40788 + +# SampleName = Ethambutol +# InChI = InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 +# InChIKey = AEUTYOVWOVBAKS-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100100000001100010000100010001101101010100010001011010000001100100001110101011111110010000000000000000000000000000 +205.1909 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +93.0573 3.607016 +104.0496 33.88793 +118.0525 0.543405 +128.0263 13.671493 +138.0105 1.385695 +153.0215 11.683226 +156.0212 0.770474 +163.0059 7.786896 +166.0055 3.376063 +181.0167 0.482961 +195.0917 1.650104 +207.0678 1.4315 +214.0423 1.201824 +216.0568 0.466907 +229.0527 1.414914 +231.0685 24.450098 +241.053 100 +242.0359 0.713151 +257.0478 2.463501 +269.0478 5.884631 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +55.0541 0.233789 +57.0698 0.305236 +58.065 4.426181 +62.06 4.823673 +69.0699 0.549166 +71.0855 0.859632 +72.0808 3.791972 +83.0855 1.286655 +85.1011 1.832616 +97.1015 1.001496 +100.1116 0.203136 +184.2058 100 +185.2137 5.517682 +202.2163 12.355476 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +241.0527 4.608115 +269.0478 100 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +202.2163 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +77.0386 1.933557 +93.0573 14.303572 +104.0495 82.152359 +105.0448 1.003026 +118.0525 4.669299 +126.0105 2.579009 +128.0262 18.898021 +138.0105 8.234785 +139.0056 2.762601 +145.0509 1.051589 +152.0136 0.662669 +153.0214 20.31654 +163.0058 32.060356 +164.0009 1.49391 +166.0056 2.504509 +178.0652 1.040355 +179.073 1.234958 +195.0916 5.063374 +205.0759 2.712447 +206.0834 1.36184 +207.0679 2.412761 +214.0418 4.072282 +229.0528 7.479095 +231.0683 9.337038 +241.0527 100 +257.0476 4.512439 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +56.0494 0.203486 +57.0698 5.524437 +58.0651 100 +62.06 8.558149 +71.0855 1.105422 +114.1279 0.270779 +184.2057 4.337302 +202.2167 0.869046 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +175.0819 0.788215 +189.9759 0.719514 +217.1005 1.677401 +243.1161 0.687301 +246.1396 1.198018 +256.1241 4.500168 +257.132 3.973286 +258.1399 12.225585 +268.1244 1.235854 +270.1399 17.097194 +271.147 1.335654 +272.1555 8.169717 +282.1397 4.443122 +296.1558 0.855686 +300.1506 2.089606 +308.1555 3.604949 +314.1659 3.567113 +322.171 1.197667 +334.1017 1.92989 +350.1333 4.076542 +367.1685 5.724952 +368.1768 4.654554 +376.1486 35.787567 +378.1283 3.323293 +385.1793 3.337876 +386.187 1.546559 +400.1483 5.163046 +402.1641 24.255785 +404.1432 1.248446 +404.1977 13.424599 +420.1749 12.261546 +422.1542 18.930153 +428.1429 0.865056 +446.154 100 +464.1645 68.396623 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +57.0698 5.196917 +58.0651 100 +62.06 5.363143 +72.0808 0.24589 +184.2061 1.662006 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +242.0383 5.10746 +257.0485 24.737174 +285.0435 100 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +72.0808 0.325756 +100.1121 5.154629 +144.1384 68.36535 +298.2742 100 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +279.1741 12.6796 +307.1689 33.937958 +325.1795 42.553512 +343.1901 100 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +58.0652 1.909586 +72.0808 8.535552 +84.0808 0.877988 +86.0964 0.501395 +100.1122 63.618295 +102.0914 2.854999 +116.1072 0.289742 +126.1279 1.63508 +144.1384 100 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +57.0337 0.710575 +58.0652 6.679769 +93.0699 0.719346 +117.0702 0.622306 +121.065 2.090269 +123.0441 2.65471 +132.0807 0.590822 +135.0439 0.680713 +141.0704 1.012036 +144.0571 0.910434 +145.0648 5.917362 +147.044 7.265115 +149.0602 0.607553 +153.07 4.658046 +155.0858 10.081152 +157.0649 5.918359 +161.0598 1.870722 +164.1062 0.502689 +165.0701 10.866053 +167.0855 0.84983 +169.0647 1.360648 +171.0445 1.76672 +171.0808 2.273904 +173.0598 10.650899 +173.0962 3.305865 +178.0863 2.128598 +179.0864 1.087562 +181.065 11.898014 +181.1013 2.865909 +183.0806 19.523131 +184.052 1.210593 +185.0598 20.85341 +186.0669 1.334487 +187.0756 2.859639 +191.0856 7.151666 +193.0652 6.127158 +193.1009 1.712505 +197.0588 0.956655 +198.0683 2.059122 +199.0754 8.066747 +201.0912 38.944778 +207.0814 1.432912 +209.0598 12.11533 +209.0962 4.284118 +211.0754 19.012229 +213.0919 0.631432 +219.0806 4.621812 +221.0966 2.236791 +225.0915 1.711153 +227.0703 11.379726 +229.0861 17.330854 +237.0908 4.492291 +239.1071 2.46249 +268.1331 7.185567 +286.1437 100 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +189.0821 7.675578 +201.0823 2.314391 +203.0981 3.109977 +217.1008 8.247496 +230.1086 3.589655 +244.1136 1.5217 +244.1249 2.73484 +256.1242 10.322743 +257.1322 5.215062 +258.1399 100 +268.1232 1.686139 +270.14 32.163056 +271.1482 2.058993 +272.1556 34.183528 +282.1401 9.166661 +296.1559 1.378693 +298.1315 1.117561 +300.1506 53.840823 +314.1661 7.40515 +344.1767 1.797639 +378.1277 4.822724 +402.1823 1.40981 +404.198 8.451792 +422.1543 2.079478 +482.1756 4.5096 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9625 25.039815 +76.9704 6.924652 +78.9858 28.08127 +85.0293 12.857889 +87.0086 9.719045 +244.1259 51.354807 +298.1359 100 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +482.1751 100 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +217.1 1.545443 +257.1318 1.761405 +258.1399 13.788194 +270.14 5.806213 +271.1465 1.743488 +272.1556 6.368647 +282.1388 1.279842 +300.1504 4.500479 +376.1485 2.93808 +385.1788 1.414776 +402.1638 0.96746 +404.1981 3.035751 +422.1542 3.33837 +446.1544 3.088093 +482.1751 100 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +56.0494 0.562117 +58.0651 14.281833 +67.0543 0.218708 +72.0808 31.953887 +84.0808 3.380647 +86.0964 1.165269 +98.0964 0.596241 +100.1121 100 +102.0913 3.358493 +126.1277 1.185438 +144.1383 17.919719 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +108.0812 4.324585 +109.076 7.290324 +122.0402 16.112501 +133.0447 81.721575 +147.0607 11.490174 +148.056 12.305653 +149.1074 21.089668 +155.0596 4.599971 +160.0556 7.142094 +173.0515 4.049626 +174.0718 15.96185 +175.0561 5.441508 +175.0818 5.010202 +183.0607 4.247836 +186.0711 12.746498 +189.0824 22.659255 +198.0709 4.197144 +199.0776 7.61213 +202.1027 16.413802 +211.0783 6.457189 +214.1009 21.431694 +215.0987 6.700395 +216.093 16.860486 +217.1019 7.476573 +225.0823 4.872367 +226.0895 12.1775 +227.0974 15.367791 +228.0933 24.095562 +230.1084 27.128083 +238.0898 4.153003 +240.093 13.654816 +241.1015 15.608729 +242.1088 94.58455 +243.1163 20.215809 +244.1254 9.884136 +254.109 50.307495 +255.1166 28.719313 +256.1243 100 +257.1311 19.239428 +258.1404 62.836031 +266.1091 7.98064 +268.1243 25.991653 +270.1405 46.097708 +272.1557 25.420092 +282.1385 7.099519 +298.1358 6.587193 +300.152 19.018151 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +217.1015 1.159039 +257.1329 0.889198 +258.1398 15.842682 +270.14 5.53146 +272.1556 6.565125 +282.14 1.212337 +300.15 3.286816 +314.1654 1.101849 +376.1486 3.940831 +404.1982 3.696825 +422.1549 3.520958 +446.1533 3.098325 +464.1634 2.376036 +482.1752 100 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +229.0862 0.324995 +268.1335 0.10144 +286.1442 100 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +55.0179 5.163433 +57.0335 3.627995 +58.0651 20.502444 +67.0542 2.797328 +69.0334 2.495157 +81.0333 3.414365 +83.0492 4.007226 +91.0542 10.194661 +93.07 2.044042 +103.0542 5.070606 +105.0699 2.731023 +107.0489 4.137733 +115.0543 6.490092 +117.0699 10.402388 +121.0647 6.490738 +123.0441 15.567438 +128.0618 3.339489 +129.0699 9.777993 +131.0492 4.817193 +135.0445 2.394487 +137.06 1.724891 +141.0699 13.277584 +143.0857 6.588578 +144.0568 6.187759 +145.0648 32.998198 +145.1013 4.328803 +146.0968 1.832514 +147.044 29.485347 +149.0595 2.418906 +151.0543 1.63166 +152.0619 7.776078 +153.0699 83.210212 +154.0775 2.391899 +155.0604 10.812022 +155.0856 73.956915 +157.0648 83.581032 +158.0728 7.136804 +158.0959 1.999974 +159.0804 6.457263 +160.052 8.598821 +160.076 1.979112 +161.0598 8.613295 +162.0913 2.743152 +165.0699 95.434198 +166.0776 15.58547 +167.0853 7.047697 +168.0569 8.508178 +169.0649 10.4298 +170.0726 2.409122 +171.044 11.693469 +171.0804 12.68254 +172.0518 5.248093 +173.0597 36.279873 +173.0961 12.465918 +178.0776 7.962539 +178.0865 3.342562 +179.0855 9.486737 +181.0648 100 +181.1014 11.776188 +182.0731 4.562163 +183.0804 58.317269 +184.0519 18.101084 +185.0597 85.80248 +186.0676 9.61021 +187.0756 6.968293 +189.0704 2.684286 +190.0777 9.243594 +191.0856 35.943499 +193.0649 17.917776 +193.0758 4.179213 +193.1013 4.406428 +194.0726 14.733375 +195.08 2.775172 +197.0598 6.778759 +198.0676 17.478791 +199.0754 27.332387 +201.0707 3.359543 +201.0911 60.151239 +202.0779 2.42772 +203.0855 2.382196 +207.0803 3.945449 +209.0598 48.13587 +209.0959 12.626181 +211.0753 45.904314 +213.0544 3.140656 +218.0732 4.903713 +219.0805 11.096646 +221.0956 5.732763 +222.067 3.84575 +227.0704 30.258928 +229.0859 15.07363 +237.0913 7.162275 +239.1061 2.267699 +252.1022 1.707183 +268.1342 4.752102 +286.1438 54.659598 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +79.0543 9.557929 +107.0601 5.76353 +109.0448 7.230342 +119.0605 9.843264 +122.04 17.777009 +133.0448 100 +133.0761 6.789623 +147.0606 10.935327 +148.0557 7.1604 +149.1074 10.786301 +155.0603 7.839561 +160.0556 6.528927 +161.0634 13.980225 +173.051 10.130189 +174.0711 15.324241 +183.0603 13.438963 +184.068 7.651987 +185.0634 24.235994 +186.0593 9.159732 +186.0712 19.744152 +187.079 16.763633 +188.087 18.400534 +198.0714 9.595683 +199.0793 14.533807 +200.087 21.394168 +201.0821 20.294952 +213.0824 19.219581 +214.1024 9.789615 +215.0969 6.277371 +216.0932 12.174825 +225.0819 8.149137 +227.0976 15.933459 +230.1085 15.021023 +240.0931 31.295056 +242.1087 96.220701 +254.1086 65.845236 +255.1161 11.801267 +256.1244 64.847755 +266.109 6.821813 +268.1244 10.06581 +270.14 15.302384 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +58.0651 5.305073 +67.0543 0.636022 +83.0494 0.530525 +91.0543 1.302244 +93.07 0.519319 +107.049 0.65276 +115.0542 0.607629 +117.0695 0.466508 +121.0649 1.968609 +123.0441 2.924306 +129.0698 0.56948 +132.081 0.402132 +141.0698 0.96182 +144.0573 0.528968 +145.0648 4.813127 +147.0441 6.091614 +153.0699 5.384397 +155.0856 8.779364 +157.0649 5.664276 +158.0729 0.627124 +159.08 0.995977 +160.052 0.771844 +161.0601 1.572349 +162.0914 0.484804 +165.07 9.477004 +166.0777 0.536003 +166.0864 1.338388 +167.0853 0.448087 +168.0575 0.716348 +169.0649 1.448915 +171.044 1.525517 +171.0805 1.157596 +172.0515 0.849521 +173.0598 10.82198 +173.0963 2.968578 +178.0863 2.334096 +179.0854 1.207811 +181.0649 10.670386 +181.1014 2.095534 +183.0805 19.134156 +184.0522 1.008293 +185.0598 20.63991 +186.0675 1.234073 +187.0753 2.450298 +191.0856 5.777811 +193.0648 7.462119 +193.101 1.503104 +194.0726 0.998376 +195.0805 0.923581 +197.0598 0.708417 +197.0962 0.500736 +198.0678 1.398503 +199.0754 7.088468 +201.0911 33.777887 +207.0801 1.709514 +209.0598 11.661798 +209.0961 4.307485 +211.0754 17.73125 +213.0543 0.694615 +213.0916 0.560762 +219.0806 3.641138 +221.096 1.861394 +225.0913 1.165258 +227.0704 11.768243 +227.1067 1.154409 +229.0859 16.775714 +237.091 3.86391 +239.1065 1.868841 +240.1373 0.550844 +253.1093 0.417313 +255.1021 0.632853 +268.1333 5.689035 +286.1439 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +252.0448 1.428023 +268.0398 36.646394 +270.0553 4.328377 +296.0349 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +154.0625 6.535351 +224.9999 1.370403 +252.0453 5.5438 +268.0401 100 +270.0558 9.255497 +296.0348 18.231948 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.0386 2.590398 +71.0604 5.59094 +82.0289 3.697749 +83.024 100 +92.0496 7.00318 +93.0084 3.645406 +100.0392 9.114191 +105.0447 10.483961 +107.06 2.992516 +120.0444 17.513348 +121.0284 8.533528 +135.0551 6.960355 +136.0391 3.463097 +139.0502 68.945759 +148.0394 9.724753 +156.0768 8.96725 +157.0607 63.746071 +161.0349 5.938726 +163.0506 4.564482 +182.0559 68.03613 +212.0006 3.688587 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +147.0804 100 +171.0798 27.618668 +173.0956 37.740042 +307.1691 28.67058 +343.1897 70.976124 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +144.1381 1.280175 +298.2741 100 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +55.0542 0.220362 +58.0651 3.978459 +62.06 4.385926 +69.0697 0.365731 +71.0854 0.655454 +72.0807 3.66472 +83.0854 1.186905 +85.101 1.245094 +97.1012 0.903384 +170.1905 0.209324 +184.2058 100 +185.2136 4.900349 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +122.0362 12.325122 +139.039 7.050166 +154.0625 43.357573 +224.998 10.399282 +252.0467 7.941502 +268.0397 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +154.0625 18.80706 +205.0621 4.081619 +224.9972 6.540943 +252.0454 7.181078 +268.04 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +151.0065 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +154.0625 16.889704 +205.0621 2.987985 +224.998 5.582864 +252.045 7.588692 +268.0401 100 +270.0555 1.083501 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +118.0652 2.388391 +119.0369 0.739849 +132.0445 3.096244 +133.0522 1.778228 +134.06 5.782128 +149.0472 9.000804 +156.0439 0.570246 +162.055 17.484251 +163.0629 33.343518 +164.0707 71.006287 +166.0865 1.539396 +194.0812 100 +216.0645 0.717605 +296.0583 33.73191 +324.0526 4.273266 +328.0832 0.905029 +353.1119 0.449609 +356.0795 18.313555 +357.0859 0.904363 +388.1055 31.389913 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9758 100 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +55.0177 1.354601 +57.0335 1.755189 +58.0651 6.462731 +69.0335 1.523694 +79.054 1.827372 +81.0337 1.761106 +83.0489 1.602579 +91.0541 6.683611 +93.0697 1.05138 +94.0412 0.857524 +103.0542 5.414985 +105.0696 2.404689 +107.0493 2.225756 +115.0541 18.395587 +116.0623 2.860141 +117.0697 2.642793 +121.0648 3.675393 +122.0363 2.215895 +127.0547 1.166962 +128.062 27.128415 +129.0699 14.427633 +131.0491 5.058272 +137.0595 8.344851 +139.0544 1.961155 +140.0621 1.696791 +141.0697 34.520991 +142.0777 6.143 +143.0494 4.975358 +144.0568 26.123578 +145.0646 5.044313 +146.036 4.176235 +146.0721 1.268109 +151.0539 1.445282 +152.062 35.760345 +153.0698 90.476529 +154.0777 17.846426 +155.0492 11.928188 +155.0601 6.818449 +155.0855 33.405533 +156.0569 20.267491 +157.0649 9.857744 +158.0727 13.585493 +159.0439 6.559626 +159.0806 8.020408 +160.0523 1.489539 +160.0755 1.06138 +161.0597 28.016567 +165.0698 100 +166.0776 17.030714 +167.0856 6.515657 +168.0569 22.570241 +169.0649 19.027902 +170.0361 2.760112 +170.0726 10.899432 +171.0443 8.871568 +171.0804 47.165062 +172.0517 6.549793 +172.0884 7.909478 +173.0599 3.07592 +173.0959 1.937287 +174.0678 3.210092 +175.0755 3.025076 +177.0698 3.034931 +178.0778 9.129761 +179.0855 8.26194 +180.0569 6.096714 +180.0935 1.782241 +181.0647 57.926995 +182.0725 21.699937 +183.0437 23.468134 +183.0805 17.481082 +184.0517 10.587815 +184.0888 1.815046 +185.0595 23.668083 +185.0961 4.415491 +186.0672 5.218803 +187.0752 5.726204 +187.111 1.303663 +189.0701 5.900065 +190.0775 7.336184 +191.0855 8.769967 +193.0651 13.781074 +194.0725 16.421349 +195.0804 8.820022 +196.052 1.949581 +197.0597 23.965677 +197.0965 3.28774 +198.0674 24.080167 +199.0753 29.048684 +200.083 5.943083 +202.0774 2.600905 +205.0645 4.067416 +207.0801 4.855303 +208.0518 5.356718 +208.088 2.867354 +209.0596 11.940579 +209.0966 2.018676 +210.0677 12.526214 +211.0753 7.391896 +212.0829 5.926794 +213.054 1.248527 +213.0905 6.083797 +218.0719 1.629515 +219.0809 3.735572 +220.1118 3.711513 +221.0597 5.09573 +223.0754 10.647306 +224.0828 1.479772 +225.0909 7.412045 +235.0763 2.023319 +236.0839 1.853415 +241.0856 4.454793 +248.1068 2.131284 +266.1166 2.771911 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +93.057 0.298219 +104.0494 6.550587 +128.0261 4.605723 +153.0215 1.726348 +156.0211 1.403627 +166.0055 3.206296 +207.068 0.537938 +216.057 0.736019 +231.0683 34.254351 +241.0528 100 +242.0357 1.624645 +257.0467 1.122565 +269.0474 39.47144 +287.0582 7.132999 + +# SampleName = Ethambutol +# InChI = InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 +# InChIKey = AEUTYOVWOVBAKS-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100100000001100010000100010001101101010100010001011010000001100100001110101011111110010000000000000000000000000000 +116.1064 100 + +# SampleName = Ethambutol +# InChI = InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 +# InChIKey = AEUTYOVWOVBAKS-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100100000001100010000100010001101101010100010001011010000001100100001110101011111110010000000000000000000000000000 +116.1067 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.9986 100 +122.0364 92.458769 +139.0388 34.824758 +154.0622 96.293117 +224.9981 32.835614 +268.0399 29.693217 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +147.0802 10.510478 +307.1695 20.08609 +325.18 28.239017 +343.1899 100 +361.201 18.462793 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +56.0495 0.251687 +57.0699 0.202367 +58.0651 6.701389 +72.0808 21.614151 +84.0809 2.642149 +86.0965 0.730685 +98.0965 0.330429 +100.1122 100 +102.0914 4.61755 +116.1071 0.23559 +126.1278 2.471215 +144.1384 55.528155 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +300.1593 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +257.0485 4.799354 +285.0437 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +156.0769 3.736177 +182.0561 100 +227.0118 0.657739 +255.0433 18.66321 +272.0699 38.387985 +408.0611 18.679464 +453.1189 28.042965 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +215.1066 0.282084 +225.0904 0.101949 +243.1014 0.525855 +282.149 0.320283 +300.1592 100 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 140 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +57.0333 1.647762 +58.0651 14.864511 +67.0541 1.374593 +69.0336 3.077359 +71.0493 1.043273 +79.0543 2.838248 +81.0335 2.473066 +83.0491 2.483838 +91.0542 5.176555 +93.0698 1.96992 +95.0491 1.856402 +103.0544 4.167807 +105.0695 2.374378 +107.0488 1.007178 +115.054 7.786353 +117.0695 1.647067 +121.0648 6.698908 +122.0364 1.202221 +128.0621 9.078111 +129.0699 7.978736 +131.0492 2.746051 +131.0853 1.939485 +132.0806 0.94403 +137.0597 18.645411 +141.0698 23.744998 +142.0782 2.926396 +143.0494 3.005113 +143.0861 2.131856 +144.0569 23.224778 +145.0646 4.534456 +146.0605 0.945735 +146.0728 1.481709 +147.0801 1.985757 +152.0618 8.590323 +153.0698 65.721759 +154.0778 12.875123 +155.0494 5.785765 +155.0601 3.305223 +155.0855 59.892949 +156.057 15.22111 +157.0646 7.861527 +158.0724 16.45872 +159.0439 4.655112 +159.0803 24.619745 +160.0757 2.470429 +161.0596 43.822455 +162.0918 0.953089 +163.0752 1.214203 +164.0712 1.365946 +165.0699 100 +166.0779 13.1405 +167.0856 10.081138 +168.057 20.733083 +169.0649 9.362859 +169.1009 1.673177 +170.0726 9.895058 +171.0439 4.953676 +171.0804 63.703206 +172.0519 9.723085 +172.0884 13.278379 +173.0594 2.993917 +173.0965 5.172085 +174.0674 9.385334 +175.0752 9.093844 +177.0701 4.070242 +178.0776 9.235601 +179.0857 10.554292 +180.0566 5.413093 +181.0648 77.816207 +182.0726 26.769846 +183.0434 7.542608 +183.0804 48.808396 +184.0517 8.987139 +184.0882 5.53571 +185.0596 28.485577 +185.0963 9.675798 +186.0676 14.205557 +187.0754 24.427318 +187.1118 8.820207 +189.0702 2.176774 +190.0777 5.997412 +191.0855 16.813805 +193.0656 25.232191 +193.101 3.604737 +194.0726 32.653245 +195.0804 12.273566 +196.0525 1.402037 +196.0876 1.959995 +197.0596 14.374167 +197.096 10.808417 +198.0675 31.802611 +199.0753 86.761275 +200.0829 17.034779 +201.0555 2.119741 +201.0903 5.283782 +202.0779 1.865616 +203.0857 1.665305 +205.0645 4.136609 +207.0801 5.505578 +208.0517 3.851533 +208.0883 5.755629 +209.0596 22.604623 +209.0963 5.554143 +210.0675 21.435602 +210.1036 1.210561 +211.0753 14.274193 +212.0828 16.085365 +213.0542 2.014367 +213.0909 22.74066 +215.1064 39.300712 +216.1009 1.118659 +218.0719 3.01243 +219.0804 8.305475 +220.0876 5.183225 +220.1115 3.863556 +221.0598 6.142133 +221.096 4.323069 +222.128 1.592803 +223.0753 22.832818 +224.0831 3.319642 +225.0908 36.116461 +226.0626 4.261614 +226.099 1.733753 +227.0698 2.064638 +228.0784 1.823777 +228.1022 1.849959 +235.0759 3.233703 +236.0831 6.090029 +237.0911 1.769648 +238.0983 2.45327 +239.0704 1.561652 +239.1066 1.878553 +241.0859 32.14261 +241.1224 1.749198 +243.1018 11.257785 +250.1226 3.412258 +252.102 2.725721 +266.1175 10.0249 +267.1252 2.662896 +282.1477 2.657129 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +72.0807 0.125751 +100.1122 8.838002 +126.1278 0.631902 +144.1385 100 +160.1333 0.892448 +240.2322 1.051816 +254.2477 0.658873 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +119.0856 38.205605 +121.0645 78.649502 +147.0802 100 +171.0808 39.964263 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +118.0651 0.800063 +119.0365 0.6307 +120.0443 1.253578 +132.0444 1.637545 +133.0522 2.188867 +134.0601 2.191523 +149.0471 10.679005 +162.0549 12.797466 +163.0628 13.21193 +164.0707 31.692958 +166.0862 0.376897 +194.0813 100 +216.0656 0.889272 +280.063 0.537475 +281.0473 0.583805 +296.0584 71.773646 +298.0738 1.349732 +324.0531 18.313443 +328.0842 2.061882 +356.0793 63.691445 +357.0869 5.810232 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +53.0386 1.130378 +65.0386 3.171774 +66.0464 2.078423 +77.0386 11.483024 +78.0338 1.405348 +78.0464 7.891619 +79.0542 2.650105 +91.0416 4.822098 +91.0542 15.396615 +92.0256 1.61868 +92.0494 5.76634 +93.0572 1.882456 +95.0491 2.154843 +103.0417 1.554673 +104.0495 100 +105.0573 66.513036 +106.0287 8.028387 +106.0651 13.415423 +107.0729 2.17149 +108.0442 2.166898 +116.0494 1.406783 +117.0572 3.441363 +118.0651 11.72635 +119.0366 40.392651 +120.0444 66.373686 +121.0521 1.197111 +121.0648 16.746496 +128.0494 3.122047 +130.0288 11.396773 +130.0399 4.421339 +132.0444 71.252758 +133.0522 22.392069 +134.0236 17.338772 +134.06 6.728449 +139.0057 5.523445 +148.0394 12.445062 +149.0471 17.83547 +162.0549 31.419089 +163.0627 4.863143 +204.081 1.279057 +218.0838 3.275821 +253.0527 2.232053 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9757 2.484657 +241.1017 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +104.0495 7.086263 +128.0261 5.087783 +153.0214 2.153391 +156.021 1.512936 +163.0059 0.478973 +166.0054 3.140334 +216.0573 0.698563 +229.0526 0.33168 +231.0684 33.732227 +240.0442 0.382333 +241.0529 100 +242.0366 1.748986 +257.0478 0.727875 +269.0476 40.965203 +287.0578 5.744357 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 134 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +58.0651 8.189085 +69.0335 0.760993 +79.0543 0.61114 +81.0332 0.380319 +83.0492 0.526408 +91.0541 0.504157 +93.07 0.755692 +103.0541 0.525779 +115.0538 0.633603 +121.0648 1.568143 +129.0698 0.594247 +131.0489 0.682258 +137.0596 6.070859 +141.0698 1.709378 +143.0492 1.181654 +144.057 3.188392 +144.0806 0.466456 +145.0647 1.145303 +146.0601 0.446357 +149.0592 0.345213 +151.075 0.381767 +153.0698 5.73976 +154.0777 0.683053 +155.0854 11.195834 +156.0568 0.826191 +157.0647 1.15261 +158.0724 1.622982 +159.0803 10.217181 +160.0754 0.625696 +161.0596 14.49201 +162.0908 0.655373 +163.075 0.850073 +164.0707 0.833166 +165.0698 15.883052 +166.0778 1.619775 +167.0856 2.047586 +168.0569 3.556151 +169.0646 1.394036 +169.1012 0.58298 +170.0725 0.621377 +171.0804 9.953064 +172.0519 2.635901 +172.0881 2.1402 +173.0593 0.467273 +173.0958 1.737812 +174.0672 2.406192 +175.0752 3.364947 +177.055 0.646863 +177.0698 0.741825 +177.0778 0.445355 +178.0775 0.733743 +178.0857 0.442612 +179.0854 2.079289 +180.1014 0.69787 +181.0647 16.826175 +181.1012 2.603869 +182.0724 3.86103 +183.0804 30.45299 +184.0517 0.860722 +184.0881 1.462836 +185.0596 4.409843 +185.096 2.314119 +186.0675 3.548075 +187.0752 15.784629 +187.1117 5.903306 +189.0907 0.643273 +190.0773 0.641964 +191.0855 5.553965 +192.1018 1.384429 +193.0647 11.721613 +193.0757 0.982562 +193.1011 1.881518 +194.0726 8.355211 +195.0804 3.136405 +196.0877 0.634467 +197.0598 1.368439 +197.096 5.803043 +198.0674 4.619539 +198.1035 0.902168 +199.0752 39.378635 +200.083 6.138814 +201.0543 0.501997 +201.0908 4.094179 +203.0848 0.772414 +205.065 0.510193 +207.0804 2.490074 +208.0883 1.788579 +209.0596 9.221334 +209.0961 4.193529 +210.0674 5.015477 +211.0752 5.501958 +212.0829 3.993954 +213.0909 11.106981 +214.0982 0.697974 +215.1065 51.202625 +218.0718 0.407796 +219.0803 4.247899 +220.0882 2.540754 +221.0599 1.506935 +221.0959 4.222463 +223.0753 7.27989 +223.112 0.724892 +224.0834 0.807067 +225.0909 31.972746 +226.0613 0.572904 +226.0983 0.769772 +227.0701 0.76548 +227.1067 0.498473 +228.0773 1.034174 +228.1013 0.629214 +230.117 0.392071 +235.0747 0.625547 +236.0829 3.338247 +237.091 1.450397 +238.0986 1.833281 +239.07 0.470659 +239.1067 1.541348 +241.0858 22.218362 +241.122 1.675627 +243.1014 23.623605 +250.1223 1.173163 +251.1064 3.834564 +251.1309 0.746721 +252.1013 1.025134 +253.1221 3.058691 +254.0941 0.495639 +256.1335 0.520035 +266.1174 5.655628 +267.125 3.959873 +269.1172 1.346257 +272.1278 0.453938 +282.1488 7.746017 +285.1363 1.346343 +300.1591 100 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +58.0651 0.356661 +72.0808 2.186853 +84.0808 0.16702 +86.0965 0.147035 +100.1121 23.966579 +102.0914 0.398827 +126.1278 0.316589 +144.1384 100 +160.1333 0.414236 +298.2741 8.950286 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +58.0651 8.268353 +69.0335 0.697707 +71.0491 0.324058 +81.0336 0.472457 +83.049 0.398474 +91.0541 0.539684 +93.0698 0.778801 +95.0492 0.384887 +103.0543 0.321278 +121.0648 2.660188 +129.0701 0.520284 +131.0491 0.581415 +132.0807 0.478209 +137.0599 5.79522 +141.0701 2.014628 +143.0491 0.804436 +144.0571 2.931743 +145.0649 1.033301 +146.0606 0.702606 +147.0804 0.480077 +149.0601 0.457546 +151.075 0.750703 +152.0623 0.438975 +153.0699 5.320584 +154.0777 0.693439 +155.0856 10.272591 +156.0569 1.506728 +157.0653 1.08135 +158.0727 2.319441 +159.0805 8.93585 +160.0756 0.846272 +161.0598 14.186948 +162.0915 0.563905 +163.0752 0.534481 +164.0699 0.36725 +165.07 17.230702 +166.0779 1.317553 +167.0859 2.314901 +168.0571 3.729633 +169.0653 1.559805 +171.0805 9.163527 +172.052 2.36484 +172.0885 2.733563 +173.06 0.552688 +173.0961 1.498597 +174.0676 2.582657 +175.0754 4.04523 +177.0702 0.961024 +181.0648 15.969744 +181.102 3.022747 +182.0728 4.125466 +183.0806 28.052615 +184.0517 0.702523 +184.0884 1.390258 +185.0599 4.080835 +185.0966 2.233316 +186.0676 4.238748 +187.0755 15.141418 +187.1119 5.756418 +189.0918 0.792678 +191.0855 5.487261 +192.102 2.618353 +193.0652 11.798408 +193.1012 2.125391 +194.0727 7.927368 +195.0805 3.879155 +196.0878 0.493415 +197.0594 1.211812 +197.0961 5.718318 +198.0676 4.32445 +198.104 0.465557 +199.0754 39.972349 +200.0833 5.714946 +201.0911 3.66614 +202.0778 0.448335 +203.0849 0.866171 +205.0644 0.821095 +206.0723 0.331479 +207.0806 3.182501 +208.0885 1.62303 +209.0598 9.426562 +209.0964 3.856084 +210.0678 3.876927 +210.1046 0.741231 +211.0754 6.210902 +212.0832 4.816439 +213.0911 10.860981 +214.0982 0.877949 +215.1067 50.871168 +219.0807 3.614514 +220.0886 2.052192 +221.06 1.067327 +221.0959 3.446934 +222.104 0.347793 +222.128 0.390729 +223.0755 7.167079 +223.112 0.621791 +224.083 1.01922 +225.091 30.814475 +226.063 0.394831 +226.0981 1.178869 +227.0702 1.129003 +227.1074 0.806183 +228.0772 1.13894 +228.1019 0.857753 +229.1105 0.450638 +230.1168 0.466584 +236.0838 2.736668 +237.091 1.618617 +238.098 1.815097 +239.1062 1.619922 +241.086 20.921577 +241.1232 1.590614 +243.1017 22.767596 +250.1228 1.649013 +251.1065 4.044854 +252.1012 1.067891 +253.1222 2.796833 +254.1175 0.664616 +266.1178 4.916539 +267.1256 3.787372 +269.1174 1.379321 +272.1279 0.391955 +282.1491 7.191306 +285.1362 1.048592 +300.1599 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +104.0496 0.287477 +241.0532 0.885649 +269.0476 8.47353 +287.0585 100 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +58.0651 6.629002 +67.0545 0.258428 +72.0808 21.140655 +84.0809 2.634556 +86.0966 1.23297 +100.1122 100 +102.0915 4.139981 +116.1069 0.436012 +126.1279 2.102578 +144.1384 53.452769 +298.2752 0.324892 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +63.023 0.324226 +72.0809 0.501381 +90.0338 1.62827 +92.0494 0.220081 +93.0573 1.537311 +98.9996 0.241387 +100.1121 2.133449 +102.0098 0.182606 +108.0446 0.327038 +120.0444 0.847183 +126.0105 3.255933 +128.0262 2.126445 +129.0102 0.531693 +140.9975 9.163349 +144.021 0.918222 +147.0552 0.556245 +148.063 2.658341 +154.0054 1.972152 +156.0211 6.959115 +168.0085 9.685553 +168.9925 5.347808 +170.0003 2.289345 +182.0239 0.991871 +183.032 20.952637 +184.016 100 +187.0029 1.497915 +211.0266 1.2714 +212.0347 26.394614 +227.0582 17.52431 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +58.0651 2.380204 +62.06 0.408795 +184.2062 1.399923 +202.2165 100 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +121.0647 0.394733 +129.0699 0.125463 +132.0811 0.193103 +137.0597 1.78124 +141.07 0.115324 +143.0493 0.240507 +144.0567 0.192076 +144.0809 0.39323 +145.065 0.252917 +146.06 0.600736 +149.0597 0.108506 +151.0754 0.475162 +152.0615 0.135704 +153.0698 0.731511 +155.0855 3.34358 +156.0568 0.309803 +157.0644 0.135519 +158.0729 0.153353 +158.0961 0.258384 +159.0805 1.90953 +160.0758 0.247568 +161.0597 8.393735 +162.0914 0.775853 +163.0751 0.22646 +165.0699 4.169729 +167.0855 0.531025 +168.057 0.371301 +169.0648 0.173663 +171.0803 1.015435 +172.0884 0.435756 +173.0964 0.241402 +174.0676 0.483255 +175.0754 4.885363 +177.055 0.255665 +177.0785 0.108546 +178.0864 0.258882 +179.0855 0.458236 +179.0942 0.46346 +180.1018 1.159966 +181.0648 2.047379 +181.1012 0.406346 +182.0728 0.40668 +183.0804 26.587636 +184.0885 0.225838 +185.0596 0.784537 +185.0957 0.229881 +186.0677 0.357963 +187.0753 11.190955 +187.1118 2.321451 +189.0908 0.138393 +191.0855 3.499081 +192.1019 1.659384 +193.0648 8.410114 +193.1014 1.59944 +194.0725 1.449554 +195.0804 0.947671 +197.0961 2.302462 +198.0673 0.192132 +199.0753 12.909118 +200.0831 2.329665 +201.0543 0.159408 +201.0704 0.2321 +201.0909 1.687262 +203.0855 0.939461 +205.1014 0.582981 +206.0725 0.144269 +207.0803 1.7666 +208.0885 0.281098 +209.0598 1.98824 +209.0961 1.531254 +210.0675 0.339775 +211.0753 3.619903 +212.0834 0.36423 +213.091 2.77754 +215.1066 100 +216.1011 0.325909 +218.0729 0.282798 +219.0803 3.523644 +220.0881 0.783091 +221.096 5.089552 +222.1042 0.536254 +222.1275 0.213332 +223.0754 2.158701 +223.1119 0.577659 +224.0831 0.250875 +224.108 0.100596 +225.0909 33.501416 +226.0989 0.22869 +227.0707 0.162253 +227.1066 0.47291 +228.0789 0.158113 +229.11 0.365642 +230.1175 0.566524 +235.0752 0.121776 +236.0831 1.106556 +237.091 1.429385 +237.1273 0.487934 +238.0988 1.156465 +239.0702 0.272318 +239.1066 1.175478 +240.1382 0.211822 +241.0859 2.740975 +241.1222 1.240083 +242.1176 0.235515 +243.1015 41.202451 +250.0988 1.18835 +250.1223 1.156194 +251.1066 4.540703 +251.1299 0.398793 +252.102 0.409961 +253.1223 6.575124 +254.1168 0.23672 +254.1533 0.177997 +256.1334 0.313327 +257.1166 0.557736 +257.1404 0.17473 +265.1224 1.186631 +266.1175 2.570705 +267.1254 5.018006 +268.1339 0.177969 +269.1171 1.726001 +272.1281 0.216133 +272.1648 0.245345 +280.133 0.325719 +282.1488 30.082222 +285.1355 0.637951 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 137 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +55.0178 1.032986 +57.0334 1.156458 +58.0651 6.348172 +67.0542 1.247187 +69.0335 2.164345 +79.0542 2.06866 +81.0334 0.867403 +83.049 1.323896 +91.0542 6.5445 +93.0698 1.154381 +94.0417 0.684398 +94.0649 0.864335 +95.0492 1.20794 +103.0541 4.498486 +105.0699 0.810998 +107.0489 1.740985 +115.0542 18.268931 +116.0623 2.470694 +117.0696 1.371657 +121.0645 3.677276 +122.0362 1.853048 +127.054 1.560215 +128.062 28.628751 +129.0699 15.67491 +131.0491 5.414422 +131.0852 1.274385 +132.0807 1.142968 +137.0596 9.587748 +139.0541 2.090695 +140.0618 1.032631 +141.0698 35.401945 +142.0776 4.91813 +143.0492 4.93417 +143.0853 1.721574 +144.0569 22.762289 +145.0648 5.64606 +146.0361 3.009523 +146.0726 2.148213 +147.0806 1.253581 +151.0543 0.881392 +152.062 32.816566 +153.0697 94.074631 +154.0776 17.58306 +155.0491 10.326613 +155.0603 8.189309 +155.0854 35.125183 +156.0569 18.958684 +157.0647 9.734596 +158.0726 15.060813 +159.044 7.032281 +159.0803 9.938156 +160.052 1.969555 +160.0752 1.044486 +161.0596 27.035158 +165.0698 100 +166.0777 13.208243 +167.0853 7.299055 +168.0569 20.378362 +169.0647 17.684373 +169.0758 1.843192 +170.0361 3.876479 +170.0724 10.395499 +171.0439 7.474123 +171.0804 49.870202 +172.0518 7.760777 +172.0882 6.772541 +173.0599 1.282896 +173.0957 1.278834 +174.0676 3.349908 +175.0753 3.869221 +177.0699 2.168066 +178.0776 10.428272 +179.0854 7.996184 +180.0567 7.037689 +180.094 1.385445 +181.0647 56.685228 +182.0725 22.820665 +183.0439 26.519197 +183.0803 14.782259 +184.0518 9.118212 +184.0883 3.851472 +185.0596 21.010685 +185.0961 4.372797 +186.0673 6.644231 +187.0752 7.356691 +187.1119 1.541151 +189.0699 5.660247 +190.0777 6.125965 +191.0854 7.76608 +192.0568 1.016271 +193.0648 12.654237 +193.076 1.656251 +193.1019 1.059817 +194.0725 13.859289 +195.0804 7.686408 +196.0518 1.530155 +196.0886 1.618355 +197.0596 22.40014 +197.096 2.753491 +198.0674 27.388865 +199.0753 29.512882 +200.083 5.314371 +201.0911 1.009255 +202.0771 1.513698 +203.0862 0.820246 +205.0649 4.291854 +206.0724 1.054198 +207.0802 4.08081 +208.052 4.52195 +208.0881 2.257563 +209.0597 10.151681 +209.096 1.545814 +210.0674 10.753821 +211.0752 6.318029 +212.083 4.390314 +213.054 1.458047 +213.0909 4.836219 +215.107 3.771125 +218.0728 1.340777 +219.0801 3.932774 +220.1121 4.324996 +221.0599 4.617163 +221.0962 1.203729 +223.0752 10.307299 +225.0546 1.997451 +225.0909 8.944503 +226.0628 2.31473 +227.0696 1.32631 +235.0754 1.940968 +236.0822 1.599325 +239.07 1.374475 +241.0856 4.449791 +248.1073 2.057344 +250.1224 1.487889 +252.1021 1.194626 +266.1178 2.798067 +300.1587 1.45508 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +100.112 1.25741 +183.032 2.743669 +184.016 29.183441 +212.0345 2.071276 +227.0583 100 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +100.1121 1.195728 +183.0318 2.856368 +184.016 28.902465 +212.0346 2.056881 +227.0583 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +257.0485 3.850901 +285.0436 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +104.0491 0.571171 +156.0207 0.750326 +166.0056 1.357484 +216.0567 0.530069 +231.068 7.208042 +241.0526 40.544541 +242.0371 0.79705 +269.0476 100 +287.0579 98.643263 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +151.1222 1.097532 +189.0821 9.084806 +201.0817 2.083236 +203.0978 4.121386 +216.0923 1.188814 +217.1008 7.412121 +230.1087 4.760477 +239.0958 1.010635 +244.1257 1.692536 +246.1392 1.862803 +254.1075 2.013386 +256.1239 9.718817 +257.1325 5.698763 +258.14 100 +268.125 2.044119 +270.1398 30.393988 +271.1481 1.795229 +272.1556 34.603964 +282.1396 11.077121 +298.1332 0.895532 +298.1723 0.863411 +300.1504 51.414939 +314.1663 5.632245 +344.1771 2.384819 +378.1292 4.858839 +402.1813 1.557027 +404.1978 8.830919 +422.1544 3.552673 +482.1759 5.10437 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +217.1003 2.181157 +242.1088 0.440353 +243.1167 0.892288 +246.1396 0.911064 +254.1093 0.503004 +255.1184 0.69427 +256.1241 4.580563 +257.132 3.256453 +258.14 14.192573 +268.1245 1.726469 +270.14 17.656133 +271.1481 2.351232 +272.1555 8.668912 +282.1397 4.485359 +296.1564 1.755192 +298.1362 0.361704 +298.1723 0.54727 +300.151 2.641442 +308.1558 4.89508 +314.1671 3.231457 +322.1692 0.848828 +334.102 2.287438 +350.1332 5.637135 +367.1683 6.031729 +368.1767 4.54727 +376.1489 38.802562 +378.1277 2.987564 +386.1875 1.53358 +400.1488 4.121343 +402.1638 24.681289 +404.1426 2.184014 +404.1978 13.991334 +420.175 14.677424 +422.1543 20.047137 +428.1435 0.901481 +446.1541 100 +464.1648 64.765033 + +# SampleName = Thiopental +# InChI = InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = IUJDSEJGGMCXSG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022816000011971482 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1016 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000000000101000000100011011000000111110000110000000101010101111111100001111010000010101110001011000011111110111000000000000000000000000000 +57.9758 100 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +147.0804 100 +265.1596 37.790377 +279.1753 42.488869 +289.1581 47.595604 +307.168 47.25529 +343.1896 82.285488 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +58.0651 0.963104 +121.0644 0.403724 +123.0447 0.246551 +147.044 0.662613 +155.0857 0.582886 +161.0605 0.174644 +165.0701 0.378322 +173.0599 1.284879 +173.0959 0.217252 +181.0645 0.400031 +183.0806 1.558523 +185.0599 1.668565 +191.0859 0.340622 +193.0648 0.815593 +199.0761 0.426353 +201.0911 6.542477 +209.0599 1.168313 +209.0959 0.452651 +211.0751 2.491302 +219.0808 0.364788 +221.0952 0.443355 +227.0702 1.177864 +229.0861 5.294052 +237.0912 0.748934 +239.107 0.365003 +255.1013 0.247131 +268.133 2.097124 +286.1439 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +77.0386 9.515405 +79.0541 1.292564 +86.9997 1.104648 +90.0336 2.522402 +93.0573 25.0547 +95.0491 1.278421 +98.9995 1.639522 +100.0182 0.828775 +104.0495 100 +105.0447 3.087898 +117.0448 1.814933 +118.0526 13.106115 +126.0105 5.340298 +128.0262 7.022227 +138.0105 10.716106 +139.0058 11.885204 +145.0508 1.699389 +151.0547 1.785381 +152.0137 1.263362 +152.0624 3.97368 +153.0214 17.298355 +163.0058 47.875769 +164.0011 13.948465 +166.0053 1.755764 +178.0646 3.697851 +179.0008 1.564465 +179.0728 3.028161 +180.0807 0.681475 +194.0837 2.915324 +195.0917 9.514052 +205.0761 8.630582 +206.0842 2.248079 +207.0679 1.395187 +214.0423 4.717882 +229.0527 11.739498 +231.0682 0.954424 +239.037 2.369057 +241.0528 47.970011 +257.0474 3.857635 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +57.0698 4.231985 +58.0651 100 +62.06 10.696254 +71.0854 1.673615 +72.0806 0.358139 +85.1011 1.073986 +114.1275 0.270387 +128.1432 0.325899 +184.2057 12.126707 +202.2164 25.824871 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018728000043211068 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0582 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +77.0385 1.562766 +79.0544 1.022095 +93.0573 13.820759 +104.0495 76.646121 +105.0448 0.58723 +118.0527 4.241564 +126.0103 2.319062 +128.0262 15.73805 +129.0444 0.563563 +138.0104 5.618769 +139.0057 2.334958 +145.0509 1.101366 +153.0213 22.889288 +156.0218 0.541916 +163.0057 32.307965 +164.0007 2.356532 +166.0052 2.915557 +178.0652 1.549008 +179.073 0.885712 +181.0168 0.713192 +195.0918 4.656464 +205.0757 3.298858 +206.0835 1.399394 +207.0677 2.077839 +214.0417 3.620787 +229.0523 7.155116 +231.0684 8.000227 +239.0373 0.877984 +241.0527 100 +257.0476 5.868057 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +193.0648 7.854251 +194.0679 0.386622 +211.0754 10.988678 +262.1217 0.335169 +275.129 1.461622 +276.137 50.18761 +277.1407 2.755724 +288.1364 0.173159 +289.1448 8.866115 +290.1479 0.469705 +303.1603 5.381836 +305.1759 11.277689 +317.1759 5.407805 +318.1801 0.31793 +453.1724 0.259304 +455.187 0.412301 +467.1853 1.679011 +468.1948 0.620171 +471.2549 0.451714 +483.2176 0.332069 +485.1952 0.716575 +497.2339 100 +498.237 10.785007 +515.2433 41.508342 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9625 100 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9625 20.600021 +76.9704 6.766776 +78.9859 32.07265 +85.0295 7.789416 +87.0084 5.810028 +216.0949 6.09275 +244.1251 40.520647 +296.1214 5.419387 +298.136 100 +340.1821 7.973368 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +55.0178 1.474787 +57.0335 1.121278 +58.0651 8.258189 +67.0542 1.308356 +69.0336 0.884789 +81.0335 2.143615 +83.0494 1.09156 +91.0543 6.851609 +93.0699 2.249597 +103.0542 4.692359 +105.07 2.833807 +107.0492 3.161657 +115.0543 14.775324 +117.07 12.764782 +121.0648 1.850138 +123.0441 10.115905 +128.0621 17.358738 +129.0699 15.780356 +131.0492 8.441866 +131.0856 0.986354 +132.0808 1.981719 +139.0542 1.183995 +141.0699 17.331705 +143.0492 2.828197 +143.0856 4.439698 +144.057 8.328544 +144.0809 0.935452 +145.0649 20.384994 +145.1013 1.871382 +147.0441 26.067526 +151.0541 1.97975 +152.0621 27.168693 +153.07 100 +154.0778 8.987825 +155.0604 18.608494 +155.0856 43.044588 +157.0649 77.532795 +158.0727 5.557873 +159.0804 1.974678 +160.0519 4.894117 +160.0755 1.011776 +161.0598 4.018936 +165.07 89.204346 +166.0777 13.842796 +167.0855 4.352395 +168.057 10.179876 +169.0649 8.913888 +170.0726 3.796172 +171.0442 14.31625 +171.0805 10.08941 +172.0519 2.073677 +173.0598 12.003638 +173.0961 2.988781 +178.0777 7.114891 +179.0856 5.005648 +181.0649 72.918371 +182.0727 3.849998 +183.0805 18.46092 +184.052 23.898728 +185.0598 28.283168 +186.0676 4.723628 +187.075 1.970381 +189.0701 6.73232 +190.0778 9.10962 +191.0856 12.531993 +193.0649 3.948699 +193.0762 2.430648 +194.0727 8.710698 +197.0598 6.328147 +198.0676 9.644957 +199.0754 8.481788 +200.0833 1.433075 +201.0694 1.034511 +201.091 8.056967 +207.0806 2.005171 +209.0598 14.74125 +209.0961 2.690887 +211.0755 10.216814 +213.0544 1.649096 +218.0728 2.616295 +219.0802 1.859507 +222.0676 2.170469 +227.0703 5.317983 +229.0856 1.239432 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9626 94.778472 +76.9703 24.627707 +78.9858 70.662875 +216.0953 33.788325 +244.1252 82.13998 +268.1281 28.953729 +298.1355 100 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +70.0298 0.626335 +77.9655 1.589895 +82.0299 65.128019 +98.0248 0.799681 +161.9868 100 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +57.0699 3.793772 +103.0545 0.367773 +130.0653 0.874247 +131.073 26.229354 +139.0309 13.128783 +166.042 100 +167.0258 42.27323 +184.0524 72.959791 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9626 92.728189 +78.9858 100 +244.1251 64.669283 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +57.0699 6.178453 +103.0543 3.666427 +130.0653 3.730894 +131.0731 100 +132.0572 1.1114 +139.0311 40.818503 +151.0184 0.984496 +166.042 71.486881 +167.026 28.529438 +184.0528 9.459681 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +139.0303 0.232898 +166.0419 3.426853 +167.0258 1.715917 +184.0525 41.552 +240.1152 100 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +57.0699 6.05909 +77.0387 1.629702 +103.0544 33.50065 +104.0622 1.546165 +130.0653 58.950013 +131.0731 100 +132.0571 1.596347 +138.9948 3.487444 +139.005 1.244083 +139.0311 23.83376 +151.0186 5.19325 +166.0419 2.434395 +167.0257 0.731372 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +57.0699 5.598646 +103.0542 3.658759 +130.0652 4.18438 +131.073 100 +132.057 1.076651 +139.031 42.000991 +151.0184 1.478441 +158.0717 0.327483 +166.0419 70.706556 +167.0258 27.15593 +184.0521 9.62811 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +166.0418 1.503457 +167.0258 0.483124 +184.0526 100 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +296.1197 0.561171 +297.128 0.219101 +298.136 0.584306 +312.1515 2.111412 +314.1674 0.200105 +320.1766 0.530713 +322.1028 0.691271 +338.1672 2.080738 +340.1827 2.701745 +348.1189 0.147802 +374.1344 0.274127 +376.1131 3.231974 +392.1444 7.274119 +398.1536 8.551406 +400.1493 0.308465 +402.1289 0.913344 +418.16 100 +462.1504 0.636309 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +77.0387 3.805947 +80.0496 2.545052 +90.0337 1.657284 +91.0542 2.308322 +105.0446 4.181349 +117.0449 1.934115 +129.0449 1.499047 +140.0494 6.893398 +145.0399 3.269635 +151.0541 5.447192 +152.0621 32.692762 +153.0699 33.010317 +154.0652 1.980642 +155.0602 1.959653 +161.0347 17.032655 +163.0543 8.055778 +164.0624 3.337321 +165.07 100 +166.0651 5.102903 +166.0775 4.837846 +167.073 4.234246 +167.0856 5.934474 +168.0574 1.510138 +168.0684 2.842814 +169.0653 1.296671 +173.0346 5.925032 +175.0505 1.152654 +176.0623 3.050195 +177.0573 20.637364 +177.0701 4.732279 +178.0653 11.692168 +178.0778 62.867375 +179.0459 1.934058 +179.0607 2.747314 +179.0731 19.07319 +179.0853 1.308957 +180.0808 55.77035 +181.0761 3.054063 +190.0652 77.761719 +191.073 41.978435 +192.0682 28.499184 +192.0808 52.986974 +193.0762 2.199512 +193.0886 24.894361 +194.0965 13.961414 +196.0755 2.13541 +203.0734 1.38381 +205.076 41.868146 +206.0839 27.212865 +207.0916 16.025555 +210.0912 4.559537 +216.0813 2.164873 +217.0883 3.853157 +218.0844 1.182117 +218.0971 1.848739 +219.0918 11.818099 +220.1004 2.005669 +233.1078 5.816848 +234.1153 7.004084 +254.0966 1.514518 +263.13 1.81865 +279.0914 3.376055 +281.1075 2.10953 +282.0922 2.279939 +293.095 2.538398 +294.0789 2.813635 +296.1186 1.922113 +297.1019 3.143875 +307.0861 1.479139 +308.0954 2.724847 +308.1187 2.399215 +309.1028 4.438328 +310.1093 1.553708 +322.0963 1.259529 +351.0998 3.685989 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +131.0735 0.184526 +166.042 1.341276 +167.0258 0.676241 +184.0528 100 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +70.0297 1.651604 +77.9655 15.950838 +82.0299 100 +161.9863 3.58046 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +77.0389 3.780914 +80.0496 2.071409 +91.0544 3.573693 +105.0447 4.895366 +115.054 1.194808 +116.0499 1.428842 +117.0444 1.889673 +140.0499 4.008154 +141.0702 1.070074 +152.0622 32.287606 +153.07 31.199403 +154.0654 2.765349 +155.0607 2.065299 +161.0347 16.616855 +163.0544 6.178329 +164.0622 5.193837 +165.07 100 +166.0652 6.285779 +166.0781 4.975401 +167.0735 3.919316 +167.0854 4.210149 +168.0678 2.858086 +173.0349 3.742243 +176.0625 3.121263 +177.0577 22.950429 +178.0778 56.42392 +179.0454 4.229887 +179.0729 15.790381 +180.0808 49.458672 +183.0679 1.082535 +190.0654 81.10745 +191.0732 39.723373 +192.0798 51.124171 +193.0886 22.825292 +194.0964 13.742247 +196.0759 2.264078 +203.072 1.812412 +204.0561 1.408662 +205.0762 43.199786 +206.0839 27.904042 +207.0919 16.983984 +208.0762 1.546984 +210.0917 3.757639 +217.0881 4.974476 +219.0921 14.222896 +220.0995 2.084915 +233.1075 6.124946 +234.1152 8.232694 +254.0954 1.937026 +279.0919 3.609107 +282.0919 2.211258 +306.1046 1.555265 +309.1013 5.044059 +310.1123 1.455734 +321.0871 2.126239 +322.0979 2.863874 +348.103 2.038527 +351.1 2.769811 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +77.9655 95.798032 +82.0298 100 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +77.0386 5.635449 +80.0498 2.037387 +90.0338 3.172557 +91.0544 3.127299 +105.0448 9.213593 +115.0543 2.413643 +116.0495 2.048306 +117.0447 2.374673 +139.0548 1.464437 +140.0495 8.290065 +141.0701 1.874128 +152.0622 60.673775 +153.0701 20.249467 +154.0654 2.433147 +155.061 5.466693 +161.0346 8.365632 +163.0543 12.304144 +164.0489 2.460332 +164.0622 7.741249 +165.07 100 +166.0654 5.71241 +166.0773 3.514813 +167.0731 3.701115 +173.0342 1.649797 +176.0621 5.757856 +177.0577 29.096781 +178.0777 53.793626 +179.0728 16.618384 +180.0808 26.265653 +181.0768 1.661582 +190.0653 89.787236 +191.0729 25.250668 +192.0796 32.931498 +193.0883 11.232794 +194.0963 3.659924 +196.0762 1.605067 +205.0762 44.270383 +206.0841 10.193222 +207.0924 3.848147 +216.0811 3.191496 +217.0885 2.560787 +218.0841 2.176812 +219.092 11.16935 +233.1067 4.746485 +254.0965 4.119278 +263.133 1.747918 +279.0909 3.660037 +281.1066 2.100077 +293.0948 2.399298 +294.0782 2.326291 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +165.0699 0.259116 +178.0772 0.179138 +192.0808 1.781021 +193.0886 0.371115 +194.0964 0.954819 +206.1088 0.207102 +208.1121 0.951288 +210.0914 0.437736 +218.0964 0.347489 +220.0995 0.727145 +234.1155 0.463692 +235.123 2.642559 +263.1294 100 +350.0894 0.135718 +395.1501 0.532022 +413.1609 0.793042 +423.157 97.664978 +441.1668 0.256382 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +70.0298 0.386095 +77.9653 1.380454 +82.0299 65.579318 +98.0247 0.376714 +161.9868 100 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +132.0329 100 +133.0406 80.629721 +147.0198 12.119592 +190.0664 17.131026 +292.1011 13.492811 +293.1078 8.334845 +309.1034 26.791771 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +132.0327 19.595692 +133.0406 17.840691 +161.072 8.96033 +176.022 4.519757 +205.0622 6.393402 +293.1079 24.363601 +306.1044 6.140668 +309.1032 100 +310.1107 13.11774 +311.1183 6.73278 +324.1128 5.614129 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9624 23.387254 +76.9702 11.531729 +78.9859 41.609333 +85.0293 13.236125 +87.0089 17.626816 +244.1257 19.360886 +296.1222 6.417213 +298.1357 74.747724 +314.1684 21.124143 +320.1771 9.793333 +322.1029 6.900952 +338.168 19.885912 +340.183 100 +418.1583 13.209579 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +70.0298 0.954459 +77.9655 5.303323 +82.0299 100 +98.0247 0.495311 +161.9866 21.566314 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +132.0332 0.297317 +133.0407 0.714759 +161.0717 0.296636 +176.0226 0.83354 +177.0304 0.267634 +205.0621 0.588159 +293.1082 1.99448 +306.1036 0.105206 +309.1031 100 +310.1105 2.73747 +311.118 0.652569 +324.1134 0.287219 +339.1497 0.262067 +352.1452 0.115353 +354.1006 9.823786 +367.156 3.903456 +395.1623 1.637013 +396.1351 3.03506 +411.1459 4.298925 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +165.0697 0.298108 +178.0775 0.429805 +192.081 2.575375 +193.0882 0.443208 +194.0964 0.869484 +206.1081 0.222215 +208.1121 1.318067 +210.0916 0.840781 +218.0964 0.63769 +220.0994 0.867108 +234.1156 0.822621 +235.1231 3.784967 +263.1296 100 +352.1082 0.208988 +413.1627 0.886961 +423.1573 98.572424 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +65.0386 0.34505 +77.0386 0.797006 +79.0543 2.030295 +91.0542 0.39215 +92.0495 3.26708 +104.0495 0.773776 +105.0336 0.603514 +105.0448 0.683535 +106.0652 7.350306 +107.0728 0.262736 +115.0543 2.363444 +116.0495 0.459866 +117.0574 0.378539 +118.0654 0.373456 +119.0605 1.068231 +120.0682 0.328253 +128.0621 1.450425 +129.045 0.723308 +129.07 1.749781 +131.0604 3.014096 +132.0684 0.573619 +133.0285 2.224041 +133.0761 3.055854 +139.0541 0.533713 +141.0699 1.828275 +142.0522 0.273397 +143.0604 3.290442 +144.0681 1.307395 +145.0761 1.823176 +146.0845 0.282317 +151.0544 0.476156 +152.0621 7.966901 +153.0699 3.590085 +154.0777 1.597821 +155.0605 1.224425 +155.0856 3.92212 +156.0683 0.606843 +157.076 1.8408 +158.0839 1.439885 +159.0915 0.398186 +165.07 25.260148 +166.0777 2.44535 +167.0856 1.263725 +168.057 2.311802 +168.0809 0.255481 +169.0762 0.964699 +170.0713 2.495333 +171.0917 1.394594 +176.0582 0.654301 +181.0649 0.738302 +183.0803 1.905193 +184.0872 0.546205 +185.1074 0.292339 +192.0683 0.254103 +193.0649 8.745555 +195.0918 0.657025 +198.1028 0.178702 +206.0839 2.009259 +207.0919 2.710297 +209.1073 0.412778 +211.0756 4.439951 +220.087 5.924108 +221.1074 2.409899 +222.1033 0.267719 +222.1155 0.952257 +231.0793 1.288752 +232.0872 2.170591 +233.0949 2.312232 +234.1027 8.508034 +235.1115 0.498179 +236.1184 1.042212 +244.0874 0.976072 +246.0901 4.582138 +246.1027 2.989647 +247.0979 1.562381 +247.1105 3.503664 +248.1061 0.938768 +248.1186 1.494267 +254.1052 0.755342 +259.0979 5.17676 +260.1058 17.157003 +261.1137 100 +263.13 0.415771 +272.1058 0.989219 +273.1135 10.616603 +274.1214 15.99067 +275.1292 45.792421 +276.1372 47.381598 +277.1399 1.171989 +279.1004 0.636755 +286.1213 0.743749 +287.1291 8.614157 +288.1372 3.377778 +289.1447 23.878398 +290.1481 0.817822 +301.1447 1.878032 +302.1528 0.581877 +303.1605 9.83447 +305.176 0.805925 +409.1454 0.290145 +411.1617 0.226441 +423.1605 0.840407 +424.1685 0.338617 +425.1766 0.858251 +437.1388 0.261898 +437.1743 0.256992 +439.1903 0.355182 +441.2056 0.222279 +451.1559 0.952318 +465.1714 0.464095 +469.1649 0.49491 +483.1801 0.475842 +485.1988 0.602086 +497.2351 0.389719 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +287.1295 4.591383 +302.153 8.381586 +303.1617 0.745086 +426.1836 1.847492 +469.2389 100 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0493 0.569818 +57.0334 0.128562 +70.0652 0.572622 +91.054 0.230877 +117.0699 5.029886 +133.0886 3.32276 +135.0804 1.989043 +148.1122 100 +166.1223 3.562129 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +270.0118 78.539282 +287.1298 100 +469.2415 79.712614 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +65.0385 0.207739 +67.0541 0.14652 +77.0386 3.190109 +79.0542 0.406615 +81.0699 1.086014 +91.0542 18.43751 +93.0698 0.181998 +95.0491 0.291463 +102.0466 0.32545 +103.0543 15.750291 +105.0336 0.278974 +105.0448 0.881871 +105.0699 0.377751 +109.0647 0.258201 +117.0335 0.792042 +119.0856 0.264747 +121.0648 0.44957 +131.0492 6.059854 +135.0805 1.59525 +136.0519 0.257022 +139.0754 0.294021 +145.0649 0.576386 +147.044 0.272 +149.0596 1.468093 +159.0441 100 +161.0594 0.38221 +173.0594 0.201578 +175.0754 0.846734 +177.0546 14.47687 +179.0702 3.09304 +185.0959 0.12676 +189.0907 0.204603 +191.0699 0.174757 +192.0425 0.15445 +193.0493 0.397934 +195.0652 1.496492 +207.0653 21.965577 +215.1073 0.254625 +221.0803 0.171857 +239.1055 0.176154 +241.0865 0.206689 +255.0646 0.166491 +270.0892 0.174819 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +272.1064 85.071763 +287.1299 100 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +270.0118 17.808967 +287.1304 100 +302.1539 52.549697 +469.2392 69.755202 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +513.2309 100 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +148.1122 100 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +109.076 1.722046 +122.0401 1.956127 +133.0447 16.7903 +148.0557 2.738513 +149.107 5.902505 +151.1227 4.314804 +160.056 1.428598 +174.0712 5.028457 +175.0557 2.280632 +189.0822 37.230839 +201.0821 7.959283 +202.103 3.834263 +203.0977 9.972571 +215.1099 5.648563 +216.0929 9.228185 +216.1172 5.033086 +217.1007 10.795218 +227.0969 4.550338 +228.0934 4.192085 +229.1128 3.65842 +230.1084 13.938326 +242.1086 12.46414 +243.1164 10.876654 +244.1113 5.950032 +244.1251 4.988089 +254.1089 6.431703 +255.1162 10.653015 +256.1242 31.605205 +257.1322 15.299859 +258.14 100 +268.125 7.902499 +270.1399 49.312667 +272.1555 38.438597 +282.1395 17.773666 +300.1505 54.926676 +314.1651 3.046656 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +106.0653 0.273363 +133.0285 0.282288 +152.0621 0.62531 +153.0702 0.113834 +155.0857 0.614449 +165.0701 1.02925 +166.0778 0.236636 +167.0858 0.598384 +183.0805 0.655964 +193.0651 8.578382 +194.0681 0.302882 +211.0757 13.275048 +212.0789 0.279206 +254.1055 0.156499 +260.1057 0.347145 +261.1137 3.071803 +262.1218 1.710613 +263.1297 0.162286 +273.1141 0.229124 +274.1218 0.8264 +275.1293 5.149644 +276.137 100 +277.1407 4.205669 +287.1292 0.664916 +288.1371 0.930543 +289.145 23.039786 +290.1484 1.057204 +301.1452 0.291759 +302.1526 0.744255 +303.1606 11.597086 +304.1637 0.511294 +305.1762 7.158773 +306.1801 0.306508 +308.1269 0.164322 +317.1761 3.408044 +318.1796 0.18176 +439.1878 0.14732 +453.1713 0.593498 +455.1865 0.739468 +467.1869 2.98532 +468.191 0.304141 +471.1822 0.42897 +473.1983 0.176045 +485.1975 2.054065 +497.2344 5.233517 +498.2384 0.403937 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +81.0699 0.314591 +109.0645 0.114147 +159.0443 0.422024 +177.0549 0.180702 +195.0652 4.63713 +207.0653 100 +219.0654 0.202861 +223.0603 1.037801 +259.0966 0.434591 +261.112 0.684775 +275.1279 36.903897 +285.1122 5.215476 +303.1228 55.340001 +321.1334 7.268409 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +67.0543 0.123733 +77.0387 0.201757 +79.0542 0.290284 +81.0699 1.093113 +91.0542 5.155597 +93.0702 0.172936 +95.0493 0.238569 +103.0543 3.215153 +109.0647 0.327375 +131.0492 2.192795 +135.0806 1.761233 +139.0752 0.161408 +144.1014 0.120606 +145.0649 0.158186 +149.0597 0.50277 +159.0441 69.621832 +161.0595 0.428198 +175.0754 1.026006 +177.0548 12.028862 +179.0702 2.093403 +189.0912 0.180848 +191.0699 0.256936 +192.0408 0.131966 +193.0496 0.52421 +195.0654 4.724456 +207.0653 100 +215.1066 0.897583 +219.0653 0.412253 +221.0809 0.732879 +223.0599 0.612431 +233.0808 0.209885 +239.1068 0.584611 +241.1231 0.221429 +247.0972 0.238448 +255.0643 0.103166 +257.117 0.256715 +259.0968 0.107282 +261.1121 0.357533 +267.1012 0.142815 +270.0888 0.612279 +275.1284 0.206506 +285.1128 0.707227 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +135.0454 0.760625 +179.0349 47.245091 +191.0349 38.826277 +192.0425 2.02814 +199.113 1.197961 +207.0659 0.686626 +215.107 0.475418 +225.0911 0.491282 +228.0791 0.215632 +229.0502 0.205452 +233.0815 1.160813 +243.0673 1.178236 +243.1026 9.506296 +245.0818 1.232522 +259.0985 0.540937 +269.0819 6.193515 +275.1287 39.526609 +285.0775 1.775973 +287.0923 100 +301.109 1.221605 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +133.0659 14.837925 +161.0609 20.078251 +173.0607 41.92055 +187.0762 28.452934 +191.0352 100 +203.0354 37.660681 +205.0508 25.654228 +245.0826 12.722829 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0495 9.126524 +70.0651 7.818289 +79.0544 0.544947 +91.0542 15.999698 +93.0699 2.470058 +104.0619 0.886751 +105.0699 1.095409 +115.0542 32.530003 +116.0621 3.656666 +117.0699 70.432063 +118.0652 1.815849 +130.0646 0.51645 +132.0808 10.682381 +133.0886 82.410741 +135.0803 0.709368 +146.0961 0.435673 +148.1122 100 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0495 2.491616 +70.0652 2.663679 +91.0542 2.025379 +93.0699 0.578655 +115.0542 3.599224 +116.0621 0.165667 +117.0699 24.997195 +132.0805 0.739928 +133.0887 21.483843 +135.0804 1.516213 +148.1121 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +135.0446 4.049743 +179.0348 25.960241 +191.035 100 +192.0426 32.406585 +199.1132 6.213996 +203.0341 7.445425 +205.0506 47.150184 +207.0657 14.991388 +215.108 9.397022 +245.0817 17.516899 +275.1286 22.421149 +287.0922 12.590908 +319.1191 41.662525 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +195.0653 0.322041 +207.0652 5.77292 +275.1278 4.300415 +285.1121 0.502076 +303.1227 100 +321.1333 44.726679 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +119.05 12.992153 +133.0653 16.520839 +161.0604 23.754943 +173.0605 46.122777 +187.0763 23.14756 +191.0347 100 +191.0958 10.089247 +201.0918 16.648212 +203.035 47.244042 +205.0501 38.88801 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +120.9954 12.742285 +123.0353 0.672855 +158.991 4.279175 +187.0477 82.910135 +217.0329 100 +431.068 61.192014 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.979 0.282545 +68.0243 3.782662 +71.0604 0.816009 +79.0057 0.888381 +83.0602 0.619326 +96.0556 7.32774 +104.001 5.247676 +110.0712 1.217204 +119.037 1.116107 +132.0323 3.533839 +136.087 1.404005 +138.0774 0.38948 +146.023 1.396285 +163.0978 1.690678 +171.0431 0.584743 +173.059 1.23542 +174.054 10.355767 +177.0886 0.92846 +178.1087 1.12274 +180.1242 0.244136 +186.054 1.616708 +205.1195 7.404619 +214.0855 100 +241.0966 39.780597 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +95.029 2.373423 +113.0397 2.632268 +123.0353 100 +142.9962 8.869164 +158.991 29.408967 +161.0068 2.414001 +165.0455 4.73236 +167.0415 11.70298 +185.0521 7.845148 +187.0475 17.540958 +325.9681 1.160478 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0495 9.673535 +70.0652 7.707152 +77.0383 0.307152 +79.0544 0.670035 +91.0543 16.879908 +92.0619 0.366969 +93.0699 1.866519 +104.0621 0.930053 +105.0703 1.10413 +115.0543 30.681344 +116.0621 2.980683 +117.07 67.802051 +118.0652 1.860042 +120.081 0.560807 +132.0808 10.646027 +133.0888 82.895325 +135.0809 0.886909 +148.1123 100 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +91.0542 1.526003 +115.0541 2.586042 +140.0499 6.044187 +152.0621 14.532067 +153.07 27.910197 +161.0345 23.39643 +163.0539 6.449386 +165.07 93.774643 +166.0656 4.773372 +166.0773 3.335063 +167.0856 10.765065 +173.0346 9.71856 +175.0509 3.725646 +177.0576 13.438144 +178.0778 59.041303 +179.0459 4.079619 +179.0731 9.895359 +180.0808 85.892024 +189.0656 7.019634 +190.0653 78.105934 +191.0732 40.481642 +192.0802 100 +193.0886 38.610971 +194.0965 51.892242 +196.0758 3.198164 +205.0759 32.454698 +206.0839 53.693359 +207.0917 78.187002 +208.0761 2.682431 +208.1115 6.708004 +210.0914 36.801535 +217.0889 6.6017 +218.0965 7.519294 +219.0919 19.247728 +220.1001 10.015621 +233.1072 8.128126 +234.1154 24.40562 +235.1227 13.95538 +282.092 3.606981 +297.1014 2.2488 +308.1173 14.184673 +309.1023 13.026178 +310.1112 4.924698 +322.097 5.012252 +324.1135 10.451179 +334.0963 3.820201 +337.0958 2.721109 +350.092 4.671015 +351.1018 7.226839 +352.1084 17.856085 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +106.0653 0.234696 +131.0597 0.112084 +133.0282 0.174812 +152.0622 0.455508 +153.0706 0.133628 +155.0856 0.51682 +165.0697 0.965087 +167.0856 0.695283 +183.0807 0.694865 +193.065 8.450625 +194.0675 0.31601 +211.0755 12.835573 +212.0786 0.385338 +260.1058 0.367509 +261.1135 3.158396 +262.1212 1.649892 +263.1283 0.123028 +273.1139 0.177885 +275.1291 5.036771 +276.1373 100 +277.1407 5.004387 +287.1297 0.386473 +288.1367 0.958085 +289.1449 22.906296 +290.1484 1.242613 +301.1451 0.33115 +302.1527 0.755374 +303.1605 11.737514 +304.164 0.596619 +305.176 7.805824 +306.1797 0.442215 +308.1265 0.150086 +317.176 3.335173 +318.1803 0.181843 +439.1864 0.140609 +453.1721 0.472701 +455.1862 0.894805 +467.1867 2.679532 +468.192 0.362337 +471.1812 0.47653 +473.1957 0.135223 +485.1973 1.981911 +486.2029 0.142688 +497.232 4.390834 +498.2374 0.548497 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9623 24.354347 +76.97 12.044505 +78.9859 42.242413 +87.0086 8.253952 +244.1255 27.829484 +298.1357 84.076686 +314.1672 18.488157 +338.1668 27.365237 +340.1832 100 +418.1609 11.208339 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9626 100 +76.9703 52.679717 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +57.0698 0.905923 +131.0731 1.51216 +139.0312 0.962939 +166.0419 25.173048 +167.0258 10.969867 +184.0525 100 +240.1141 12.794029 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +78.986 3.300874 +87.0088 6.480891 +392.144 12.118794 +418.1606 78.780774 +480.1614 100 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +189.0653 0.396868 +192.0813 2.109378 +194.0962 0.873718 +206.1093 0.31908 +207.0917 3.546045 +208.1129 1.105498 +210.0909 0.794634 +218.0973 0.490271 +235.0976 2.742442 +235.1232 5.133823 +263.1295 100 +338.1051 1.337893 +395.1502 1.275466 +423.157 40.871673 +441.1672 12.365818 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +275.1286 1.28084 +319.1186 100 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +79.0544 0.331322 +92.0495 0.237552 +104.0494 0.147971 +105.0336 0.276925 +106.0652 2.209143 +107.073 0.161934 +115.0541 0.260431 +119.0605 0.253527 +120.0685 0.124805 +128.0624 0.246194 +129.0701 0.268143 +131.0604 0.706213 +132.0683 0.182811 +133.0285 1.488955 +133.0762 1.027588 +141.0699 0.734158 +143.0604 0.368051 +144.0682 0.33586 +145.0762 0.709368 +146.0839 0.154381 +152.0621 3.179476 +153.07 1.292994 +154.0779 0.578286 +155.0604 0.209049 +155.0856 3.410517 +157.076 0.404196 +158.084 0.593161 +159.0911 0.115515 +165.07 8.324179 +166.0778 1.579252 +167.0857 1.43304 +168.0572 0.668428 +170.0715 0.568523 +171.0916 0.426798 +176.0579 0.249038 +181.0648 0.259831 +183.0806 2.065242 +193.0649 9.955146 +194.067 0.1752 +206.0836 0.178474 +207.0927 0.205279 +211.0755 11.240111 +212.0786 0.251232 +220.087 0.638532 +221.1074 0.506674 +222.1153 0.515544 +233.0951 0.35182 +234.1027 1.28681 +235.1112 0.261766 +236.118 0.24972 +246.0898 0.385554 +246.1028 0.783583 +247.0978 0.612236 +247.1108 0.963212 +248.1055 0.169512 +248.1183 0.510094 +254.1048 0.506101 +259.0974 0.542986 +260.1058 3.067006 +261.1137 42.760931 +262.1224 2.831996 +263.1308 0.225997 +272.1054 0.136699 +273.1136 1.668346 +274.1215 4.237283 +275.1293 23.718229 +276.1371 100 +277.1405 3.172615 +279.1002 0.411731 +287.1291 3.617878 +288.1369 2.108714 +289.1448 34.243556 +290.1486 0.842842 +301.1449 1.324015 +302.1526 1.039433 +303.1605 15.391166 +304.164 0.370228 +305.176 4.620579 +306.1805 0.110208 +308.1262 0.1902 +317.176 0.843491 +409.1436 0.10473 +411.1612 0.228749 +425.1762 0.502391 +439.1538 0.30277 +439.1913 0.33665 +441.2068 0.474278 +451.1549 0.264556 +452.163 0.19814 +453.1724 0.59075 +455.1873 0.284765 +465.1714 0.265068 +467.1868 2.025168 +468.1912 0.168555 +471.1807 0.452999 +483.1816 0.239646 +485.1972 1.920109 +497.233 0.292293 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +131.073 0.274152 +166.0419 3.485147 +167.0258 1.692098 +184.0524 40.122719 +240.1153 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +135.0445 3.12537 +173.0608 3.219032 +179.035 21.434356 +191.0348 100 +192.0427 36.76896 +199.1122 8.659449 +203.0348 8.249784 +205.0506 36.809308 +207.066 16.564451 +215.1074 8.055162 +233.0813 7.100892 +243.1023 7.03179 +245.0815 19.356271 +275.1286 25.379494 +287.0922 19.764771 +319.1188 32.878637 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +57.0699 5.327402 +103.0543 13.994302 +104.0624 0.350219 +130.0652 13.545073 +131.073 100 +132.0571 1.225037 +138.9947 2.243098 +139.031 34.016322 +148.0761 0.304186 +151.0186 2.472325 +158.0716 0.484933 +166.0418 14.959216 +167.0257 4.500667 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +193.065 0.266374 +211.0759 0.136084 +305.1764 3.084805 +306.1796 0.104519 +317.1762 0.159263 +483.2182 0.286989 +497.234 100 +498.2376 11.713065 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +81.0699 0.56481 +91.0543 0.231033 +103.0542 0.105766 +109.0648 0.302118 +135.0805 0.284716 +159.0441 5.765885 +175.0755 0.278721 +177.0546 1.202845 +179.0703 0.207398 +193.0496 0.155134 +195.0652 4.018365 +207.0652 100 +215.1066 0.426431 +219.0651 0.459533 +221.0805 0.320856 +223.06 0.728254 +233.0812 0.122107 +239.1065 0.202239 +241.1226 0.133966 +247.0963 0.271623 +257.1179 0.174838 +259.0964 0.446724 +261.1121 0.748947 +275.1279 3.433149 +285.1121 2.48365 +303.1227 1.230951 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +161.0609 11.108905 +173.061 15.023305 +179.0344 5.563743 +187.0764 12.975625 +191.0349 100 +192.0426 15.326429 +201.0922 5.227321 +203.035 21.958268 +205.0505 47.102985 +245.0821 22.506216 +319.1188 4.191425 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +140.0497 1.158841 +152.0618 1.917445 +153.07 4.288912 +161.0351 7.323733 +165.07 18.194477 +167.0853 5.854531 +173.035 3.366016 +175.0495 1.788536 +177.0578 1.703855 +178.0779 17.791832 +179.0848 3.12746 +180.0808 33.799487 +189.066 8.118936 +190.0653 24.512078 +191.0456 1.75186 +191.0731 7.385019 +192.0808 62.965713 +193.0887 22.307996 +194.0966 41.686584 +196.0761 1.181044 +205.0755 7.585556 +206.0842 22.230843 +207.0917 100 +208.1123 9.793872 +210.0914 53.49452 +217.0891 1.251734 +218.0962 7.657615 +219.0913 5.104772 +220.0999 10.748425 +234.1153 16.408755 +235.0974 4.19825 +235.123 42.271315 +263.1305 7.845302 +308.118 3.977233 +309.103 7.067587 +310.1091 2.346983 +324.1139 1.884445 +337.0957 2.84906 +338.1049 7.102539 +349.1077 4.925121 +350.0931 12.490502 +352.1085 46.905059 +367.121 1.653746 +380.1391 1.929839 +395.1493 1.580066 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +513.2299 100 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +57.0699 4.81896 +77.0384 0.272285 +103.0543 13.104408 +104.0623 0.442853 +130.0652 12.920166 +131.0731 100 +132.057 1.362002 +138.9944 2.278987 +139.031 34.739144 +151.0184 2.123797 +158.071 0.361481 +166.0419 13.083009 +167.0258 4.668375 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +286.144 100 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +70.0301 0.286657 +77.9655 0.314224 +82.0299 100 +98.0248 1.535547 +101.9656 1.739606 +119.9763 0.654825 +161.987 15.291494 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +57.0699 5.185233 +77.0386 1.245756 +103.0543 33.738927 +104.0621 1.194004 +130.0653 55.706735 +131.073 100 +132.057 1.262124 +138.9946 3.267698 +139.0057 1.296719 +139.031 21.537114 +148.0757 0.169328 +151.0184 4.880046 +158.0713 0.369663 +166.0419 2.826048 +167.0259 0.751108 +184.0529 0.240874 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +82.0298 11.453717 +161.9868 100 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +193.0649 0.305211 +211.0752 0.107284 +276.1373 0.523594 +305.1761 3.009002 +317.176 0.179351 +483.2171 0.266745 +497.2335 100 +498.2375 9.999871 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +67.054 0.184327 +77.0386 3.492149 +79.0542 0.597497 +81.0699 1.26748 +91.0542 18.135112 +93.0699 0.312066 +95.0493 0.355178 +97.0646 0.156562 +102.0464 0.241108 +103.0543 15.514049 +105.0334 0.28319 +105.0447 0.917171 +105.0697 0.347813 +107.0496 0.143222 +109.0648 0.204526 +117.0333 0.715574 +121.0648 0.351899 +131.0491 6.742777 +133.0654 0.307639 +135.0804 1.583645 +136.0518 0.33638 +139.0755 0.390492 +145.0647 0.534402 +147.0443 0.172498 +149.0596 1.586157 +159.0439 100 +161.0595 0.384614 +163.0387 0.163919 +165.0548 0.144911 +175.0753 0.953634 +177.0545 14.786952 +179.0702 3.285053 +185.0963 0.201535 +189.0915 0.240062 +191.0702 0.306749 +192.0419 0.165237 +193.0494 0.397749 +195.0651 1.531307 +207.0652 22.155525 +215.1062 0.426799 +221.08 0.22355 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +161.0346 1.497934 +167.0859 1.224806 +175.0504 0.59013 +178.0778 2.889899 +179.0855 0.892947 +180.0808 5.766493 +189.066 4.254582 +190.0653 4.468668 +191.0451 2.452071 +192.0808 20.092132 +193.0887 5.042232 +194.0965 15.691719 +206.0838 2.631395 +206.1087 1.724212 +207.0764 3.668128 +207.0917 55.694199 +208.1121 7.895583 +210.0913 22.994351 +218.0965 5.122447 +219.092 1.45098 +220.0996 6.447786 +233.107 1.674437 +234.1151 5.715269 +235.0979 20.901033 +235.123 63.274929 +261.1032 0.637782 +263.1292 100 +337.0971 1.772123 +338.1051 19.561639 +349.1087 3.673175 +350.0926 10.569428 +352.1082 27.188157 +367.1193 2.512018 +380.1394 13.383797 +395.1504 20.648845 +423.1564 14.698705 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +173.0607 21.409285 +179.0355 5.74381 +187.0758 13.464253 +191.0348 100 +192.0428 17.401304 +203.0349 24.710382 +205.0509 56.008164 +245.0825 17.582269 +319.1177 5.044971 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +79.0543 0.419008 +92.049 0.133309 +105.0336 0.318254 +106.0653 2.019445 +115.0541 0.309126 +119.0604 0.227307 +128.0624 0.2666 +129.0704 0.395121 +131.0606 0.584856 +132.0679 0.215392 +133.0285 1.267491 +133.0761 0.689681 +141.0698 0.594573 +143.0601 0.308686 +144.068 0.267015 +145.0762 0.494781 +147.0546 0.123124 +151.0536 0.148846 +152.0622 3.387856 +153.0701 1.125639 +155.0598 0.176029 +155.0857 2.783693 +157.0759 0.25236 +158.0836 0.386166 +165.0701 7.878348 +166.0784 1.175545 +167.0859 1.262644 +168.0573 0.709882 +169.0763 0.182998 +170.0712 0.504355 +171.0916 0.318391 +181.0651 0.378473 +183.0807 1.953367 +184.0865 0.162354 +185.1072 0.184537 +193.0651 9.117486 +211.0755 10.689693 +220.0866 0.781486 +221.1052 0.31606 +222.1147 0.46619 +233.0942 0.303558 +234.103 1.296901 +235.1099 0.417166 +236.1184 0.189841 +244.0858 0.144335 +247.1097 1.149787 +248.1178 0.333492 +254.1052 0.464296 +259.0976 0.386679 +260.1059 2.962025 +261.1137 39.19193 +262.1209 3.358491 +273.1138 1.303478 +274.1219 4.321228 +275.1292 23.186463 +276.1374 100 +277.1409 3.866319 +279.1013 0.414478 +287.1292 2.874682 +288.1365 1.946769 +289.1449 31.813079 +290.1487 1.440905 +301.1453 1.298013 +302.1521 1.117229 +303.1605 14.652139 +304.164 0.728173 +305.1759 4.024763 +317.1761 0.718744 +424.1701 0.187215 +441.208 0.371493 +451.1556 0.279065 +452.1612 0.26819 +453.1706 0.460323 +455.1887 0.213615 +465.1689 0.257374 +467.1867 1.907584 +468.1889 0.137648 +471.1819 0.424725 +485.1971 1.285573 +497.2589 0.696082 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +140.0494 1.469702 +141.0706 0.698607 +152.0621 1.438134 +153.07 4.989218 +161.0346 6.300787 +163.0544 1.784231 +165.07 16.579353 +166.0647 1.112269 +167.0725 1.493327 +167.0856 5.857667 +173.0347 4.382338 +175.0504 1.159063 +177.0573 1.223152 +178.0779 18.629704 +179.0451 2.430913 +179.0736 1.495479 +179.0854 3.43656 +180.0808 39.276659 +189.0659 10.396814 +190.0652 27.573117 +191.0453 2.43985 +191.073 7.824649 +192.0684 5.313428 +192.0808 59.648475 +193.0887 23.372371 +194.0965 47.135607 +205.076 6.576341 +206.0839 22.521796 +206.1096 1.651915 +207.0917 100 +208.0765 1.303253 +208.112 10.520027 +210.0914 55.203661 +217.088 1.518193 +218.0964 10.08663 +219.0916 5.91617 +220.0995 11.352729 +233.1074 3.730815 +234.1151 18.764088 +235.0977 4.277909 +235.123 47.669916 +263.1295 8.814532 +308.1184 4.08469 +309.1025 7.679921 +310.1118 1.985807 +324.1142 2.332897 +337.098 4.225074 +338.1049 4.766541 +349.1082 7.193564 +350.0925 11.221282 +351.0999 1.107428 +352.1082 45.775547 +366.1122 1.41815 +367.12 3.004569 +380.1393 2.549492 +395.151 2.46513 +423.1635 1.126377 + +# SampleName = Acesulfame +# InChI = InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) +# InChIKey = YGCFIWIQZPHFLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04735999999638807 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9867 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001001001100000001000000101101100000100000100101000000000110010100111001000100010100001011100101100100000110110010010101010001101110111000000000000000000000000000 +77.9656 95.664463 +82.0299 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +119.05 26.683465 +158.0374 35.756867 +161.0604 55.626651 +163.0394 32.792421 +173.0606 100 +187.0761 36.555076 +191.0354 90.58833 +203.0355 47.777169 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +287.1305 100 +303.1618 39.658425 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +77.0388 1.345002 +80.0496 2.324052 +115.0541 2.759565 +129.0447 2.187256 +140.0496 6.366425 +145.0397 2.158176 +152.0621 15.638981 +153.0699 28.221773 +161.0346 23.439743 +163.0542 5.395207 +165.0699 96.444245 +166.0652 4.527826 +166.0774 3.132185 +167.0727 6.45832 +167.0857 14.218912 +173.0346 9.528621 +177.0574 13.771379 +177.0696 6.060806 +178.0656 7.102593 +178.0778 70.458661 +179.0452 3.49046 +179.073 10.384369 +179.0858 4.391729 +180.0808 95.570428 +181.0763 2.069305 +189.066 7.933836 +190.0652 82.740953 +191.073 46.066932 +192.0683 31.599167 +192.0808 100 +193.0759 2.191987 +193.0886 42.871467 +194.0965 55.073264 +196.0751 2.391752 +203.0734 1.588814 +205.076 34.918012 +206.0839 62.927147 +207.0917 85.712613 +208.1123 9.801902 +210.0913 32.50633 +217.0886 7.889788 +218.0968 7.003718 +219.0917 18.948287 +220.0998 9.603611 +233.107 8.11592 +234.1153 22.28016 +235.1229 16.55638 +263.1325 2.632307 +279.0905 2.460615 +282.0918 3.312641 +296.1173 2.252165 +297.1017 1.672722 +306.1024 2.707142 +308.0956 3.02323 +308.1186 12.175663 +309.1025 16.429045 +310.1108 4.990869 +321.0896 1.573072 +322.0969 5.025068 +324.1135 11.951082 +334.0966 3.409189 +337.0969 5.202266 +348.101 3.340093 +349.1074 4.375443 +350.0923 4.218175 +351.1004 5.690279 +352.1083 15.351431 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0244 0.146574 +87.0173 0.106062 +96.0557 0.593915 +104.0013 0.393298 +163.0975 0.343409 +174.0541 1.460075 +186.0538 0.147976 +205.1197 2.678215 +214.0856 45.223164 +241.0967 100 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +287.1299 100 +303.1606 46.713107 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +132.0331 19.453992 +133.0408 20.011092 +147.0203 5.478051 +161.0724 9.156006 +176.0226 8.021997 +195.0823 2.720987 +205.0614 6.887069 +293.1083 24.961266 +306.1049 8.749119 +309.1035 100 +310.1102 10.577585 +311.1203 6.640365 +324.1138 3.677135 +339.1482 2.741584 +352.1472 3.871527 +367.1558 4.192385 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +287.1303 100 +303.1614 60.418921 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0494 13.760264 +70.0651 7.284528 +77.0386 0.529133 +79.0542 1.487673 +91.0542 52.07637 +92.062 0.933036 +93.0698 2.163945 +104.062 7.4721 +105.0698 3.682369 +115.0542 73.07693 +116.062 8.632348 +117.0698 67.996675 +118.065 6.051458 +120.0807 0.469097 +130.0651 0.880038 +132.0808 35.899458 +133.0886 100 +146.0964 0.654244 +148.112 40.919099 +166.1234 0.504999 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +303.1228 100 +321.1335 3.128492 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +79.0544 5.540299 +107.0605 8.302026 +108.0805 5.556191 +109.0447 6.234465 +119.0605 6.18377 +122.0399 28.572541 +133.0447 100 +133.0767 8.371156 +146.0521 18.126222 +147.0603 13.056302 +148.0558 18.059767 +149.1069 7.532531 +155.0601 16.225979 +160.0548 9.380781 +161.0636 9.151299 +173.0522 6.183293 +174.0711 12.916611 +183.0606 8.855865 +184.0685 8.044415 +185.0635 20.946723 +186.0698 24.334122 +188.0867 16.982442 +198.0712 11.879017 +199.0781 15.833445 +200.0857 26.042841 +201.0826 23.496609 +202.1031 7.375199 +203.0976 4.195988 +211.0779 10.260726 +213.0809 14.257903 +214.1007 14.901533 +216.0938 8.071432 +225.0838 8.609379 +227.0965 20.883314 +228.0937 22.097946 +230.109 14.660609 +240.0934 21.285652 +241.1002 16.769965 +242.1087 92.135801 +254.1084 59.851187 +255.1162 13.004494 +256.1244 59.60025 +258.14 6.822632 +268.1248 18.882818 +270.1397 11.311987 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +309.1039 4.689305 +439.1526 100 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +132.0331 0.631766 +133.0407 0.992753 +161.0722 0.539292 +176.0226 1.10891 +177.0302 0.488565 +205.0618 1.02011 +293.1084 3.015833 +306.1048 0.171006 +309.1032 100 +310.1105 3.718533 +311.1196 1.108032 +324.1129 0.721513 +352.1457 0.203561 +354.1007 11.095562 +367.156 5.136877 +395.1625 2.382236 +396.1352 4.225605 +411.147 5.813111 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +77.0387 4.72826 +80.0495 2.240437 +90.0339 2.542012 +91.0542 3.433266 +105.0448 10.354909 +115.0543 2.331038 +117.0448 1.949503 +129.0447 2.11496 +139.0544 3.131445 +140.0497 6.405835 +145.0397 1.023804 +151.0543 11.849374 +152.0622 63.081599 +153.07 22.044238 +154.0653 3.265287 +155.0605 4.015503 +161.0347 6.42072 +163.0543 13.6098 +164.0495 3.504677 +164.0621 9.320955 +165.07 100 +166.0651 6.896486 +166.0779 2.991698 +167.073 3.389287 +167.0858 1.895007 +168.0571 4.285585 +168.0683 3.361055 +169.0649 2.694429 +173.0348 1.264547 +176.0621 7.175979 +177.0574 27.690631 +177.07 12.366658 +178.0652 12.770582 +178.0778 52.234071 +179.045 1.536844 +179.0604 7.50062 +179.073 20.526892 +180.0808 24.077085 +181.0765 1.430066 +183.0674 0.853673 +190.0652 96.100194 +191.073 24.345199 +192.0683 20.774831 +192.0808 25.72938 +193.0886 10.398272 +194.0965 5.464329 +196.0757 1.951963 +203.073 1.672039 +204.0557 1.160045 +205.0761 49.222813 +206.0839 10.383018 +207.092 1.685571 +216.0808 1.739145 +217.0885 2.743267 +218.0836 2.822674 +219.0917 8.780175 +233.1076 4.553699 +234.1154 1.112684 +254.0961 2.390209 +279.0917 4.812342 +281.1069 1.648543 +282.0915 1.300837 +293.095 2.079962 +294.0787 3.998403 +296.1182 1.259873 +297.1031 1.236807 +307.0869 0.988499 +308.0952 1.119819 +423.1632 1.651926 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +305.1756 1.033247 +497.233 7.165436 +498.2372 1.685952 +515.244 100 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +287.1299 3.711803 +302.1534 7.283725 +303.1602 1.145981 +426.1845 1.681898 +469.2388 100 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +117.046 9.125811 +132.033 80.175403 +133.0408 79.263817 +147.0199 24.092704 +161.0727 26.086073 +190.0667 8.583054 +205.0616 8.064172 +293.1083 44.894379 +306.1039 24.021574 +309.1036 100 +324.115 17.758357 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +107.0492 0.256508 +117.0698 0.321495 +121.0649 1.947642 +123.0441 2.319764 +132.0808 0.340835 +137.0597 0.435466 +143.0492 0.286716 +144.0811 0.38222 +145.0648 2.465895 +146.0965 0.515857 +147.0441 7.537312 +149.0599 0.33986 +153.0699 0.816642 +154.0777 0.246684 +155.0856 7.628109 +157.0648 0.881663 +158.0966 0.769079 +160.0518 0.368596 +160.0759 0.32295 +161.0599 1.677288 +162.0914 2.840619 +164.107 1.034007 +165.07 4.136867 +166.0863 3.275058 +169.0647 0.30301 +171.0444 0.61706 +173.0597 11.64457 +173.0962 2.4896 +178.0863 5.112819 +179.0857 0.462885 +181.0649 1.988514 +181.1014 0.393551 +183.0805 22.756168 +185.0598 12.603133 +187.0754 1.699144 +191.0856 4.233107 +193.0648 8.086339 +193.1011 2.145769 +195.0807 0.686668 +197.096 0.680832 +199.0754 3.43346 +201.0912 100 +202.0778 0.262943 +203.0856 1.327022 +205.1013 0.637906 +207.0805 1.658187 +208.0881 0.665017 +209.0598 5.221296 +209.0962 3.285738 +211.0755 32.517792 +213.0547 0.386174 +213.0912 0.411145 +218.0722 0.335803 +219.0805 8.235208 +221.0962 6.031743 +222.068 0.272203 +223.1118 1.501547 +225.091 1.927788 +227.0702 3.215924 +227.1067 1.4349 +229.0861 57.778793 +237.091 6.440594 +239.1067 7.478008 +240.1383 0.653892 +243.1013 0.584438 +250.1227 0.908055 +252.102 0.226385 +253.1097 0.430126 +255.1015 1.700616 +268.1333 33.549968 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +91.0546 0.167198 +117.0699 0.472115 +133.0882 0.205802 +135.0805 1.264143 +148.1122 100 +166.1227 29.488584 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +309.0729 1.571233 +309.103 5.699646 +354.1019 2.431765 +439.1523 100 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +59.0136 4.131924 +85.0293 4.839815 +278.1352 100 +397.1721 26.446151 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +92.0503 29.3362 +262.1044 100 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +557.2459 100 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +59.0139 5.677444 +85.0296 8.776161 +397.1724 100 +453.1985 42.20655 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.0648 42.563548 +147.0805 100 +171.08 41.111118 +173.0964 37.649563 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +100.1121 2.145907 +126.0098 0.488521 +128.0266 0.336194 +140.9977 1.022071 +148.063 0.885697 +156.0211 2.94149 +168.0086 1.181404 +168.9917 0.69992 +183.0319 25.757323 +184.016 100 +212.0346 25.992105 +227.0581 91.682586 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +58.0654 0.412088 +61.9793 1.664716 +68.0243 20.846212 +71.0604 9.487859 +79.0058 5.508652 +83.0604 6.150492 +85.0761 0.616567 +90.0106 1.458924 +96.0557 23.870935 +104.0011 30.817485 +108.0555 1.477011 +110.0465 0.569719 +110.0713 4.7771 +111.0794 0.48467 +119.0371 6.924201 +132.0323 26.123493 +136.0869 9.27893 +138.0774 2.762268 +144.0323 1.52271 +146.0228 7.697191 +150.0768 0.98433 +163.0981 0.936496 +173.0588 4.427034 +174.0541 18.036734 +177.0881 1.98519 +178.1089 3.369358 +186.0541 3.588729 +197.0585 1.137963 +205.1196 3.30305 +214.0853 100 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +75.044 0.632162 +77.0386 1.010964 +78.0464 0.933628 +79.0543 1.579834 +91.0542 5.874157 +104.0495 15.990268 +105.0573 36.196418 +106.0651 6.287783 +107.0729 2.491996 +116.05 1.516123 +117.0574 1.798141 +118.0652 5.400511 +119.0366 18.319142 +120.0444 19.580041 +121.0648 7.198576 +123.0678 2.263946 +128.0495 2.587525 +130.0285 3.116584 +132.0444 32.04181 +133.0522 89.906573 +134.0239 1.205827 +134.0601 8.971483 +138.0103 1.210584 +146.0601 2.991065 +148.0393 2.447771 +149.0472 61.264392 +151.0623 1.159318 +162.055 21.430931 +163.0628 100 +164.0706 3.480505 +204.0814 0.744893 +218.0839 3.23902 +243.079 1.821661 +253.0521 2.700712 +296.0582 1.393344 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +65.9986 100 +122.0356 39.54262 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +92.051 4.689419 +262.1049 4.440851 +278.1354 100 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +92.0507 4.611262 +262.1042 6.452393 +278.135 100 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +53.0386 1.063097 +65.0386 4.18954 +77.0385 13.264908 +78.0339 2.935182 +78.0464 10.611716 +79.0544 3.168722 +91.0416 6.884179 +91.0542 13.28631 +92.0257 2.394529 +92.0495 5.932644 +93.0572 1.397433 +94.041 1.636881 +95.0487 2.156569 +104.0494 100 +105.0572 62.117757 +106.0287 10.570576 +106.0651 14.819595 +107.073 1.937953 +108.0444 3.178 +116.0494 2.356146 +117.0571 4.594471 +118.065 9.933242 +119.0365 35.88201 +120.0443 67.359409 +121.0646 17.911287 +123.0675 1.736757 +128.0499 2.772456 +130.0286 9.412592 +130.0405 4.356161 +132.0443 66.700542 +133.0522 22.701003 +134.0236 20.2136 +134.0598 4.97555 +139.0058 5.95514 +148.0392 11.684618 +149.0469 17.65849 +162.0549 34.381112 +163.0628 6.316961 +253.052 2.048202 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +250.1025 5.321332 +252.1181 0.575866 +276.1191 1.765929 +292.1496 17.049249 +294.165 2.047212 +318.1657 1.006531 +353.2683 0.484085 +362.1545 2.393943 +380.1659 7.407632 +380.202 1.051679 +398.1758 3.127798 +404.2021 2.373278 +422.2127 11.474966 +424.1551 0.918235 +430.18 1.089222 +440.2231 100 +448.1916 0.706826 +466.203 6.761377 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +422.2106 1.009185 +440.2237 33.883977 +466.202 13.369781 +559.2603 100 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +63.9624 1.564651 +78.9858 1.568141 +95.0302 1.417844 +158.9925 1.087369 +173.0076 3.020333 +184.038 7.265226 +185.0333 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009724000022970358 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0689 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +55.0542 25.496324 +83.0855 100 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +75.0438 0.714032 +91.0543 1.270132 +104.0495 2.166527 +105.0572 3.337782 +106.0651 1.355921 +107.0728 0.897899 +109.0649 0.50908 +116.049 0.699804 +118.0653 3.026336 +119.0365 5.010012 +120.0443 2.786207 +128.0494 0.916098 +130.0293 0.703449 +132.0444 9.623387 +133.0522 31.889072 +134.0599 8.641719 +146.06 1.777126 +149.0472 35.001549 +151.0635 0.392938 +162.055 14.455955 +163.0629 100 +164.0706 13.367983 +166.0862 0.85741 +179.0575 1.626959 +193.0162 0.665738 +194.0814 1.78737 +253.0528 1.122608 +268.0641 0.471315 +296.0582 6.447643 +324.0534 0.540124 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +93.0571 0.19832 +100.1121 2.871168 +126.0106 0.412161 +128.0263 0.412207 +140.9976 1.149541 +147.0554 0.327954 +148.0632 0.93063 +154.0046 0.378776 +156.0211 2.25393 +168.0084 1.700995 +168.9921 0.885466 +183.032 26.347078 +184.0161 100 +211.0273 0.276898 +212.0347 25.510833 +227.0582 92.250862 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +77.0387 6.619364 +83.0493 2.700103 +92.0496 8.180139 +96.0051 1.64382 +104.0494 3.441077 +115.0542 6.430078 +117.0576 2.651401 +122.0399 4.34081 +129.0696 3.442885 +133.0446 5.014003 +154.0652 6.767277 +155.0605 5.647632 +172.0558 5.132193 +202.0778 3.110204 +203.0856 6.301043 +209.076 7.502227 +222.0722 3.45132 +223.0916 3.385848 +230.0958 5.085198 +233.0761 17.71741 +235.0791 20.657106 +236.0874 4.203038 +237.0947 4.545258 +238.103 8.660432 +248.0869 30.784023 +249.095 21.222653 +250.1027 100 +261.0946 9.188021 +262.1027 13.729263 +263.1097 5.777169 +264.0822 7.149865 +264.1181 6.458998 +274.1026 7.19214 +275.1101 3.42983 +276.0819 4.865186 +276.1184 38.137934 +277.1253 2.646681 +288.1182 4.363805 +290.1344 4.199725 +302.1333 4.074806 +318.1304 2.426668 +353.2739 2.123711 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +77.0386 22.198052 +79.0543 5.178905 +83.0492 5.008909 +92.0495 19.60372 +95.0493 7.812274 +103.0542 5.353939 +104.0495 6.141903 +105.0447 4.353164 +109.0448 8.218691 +115.0542 19.706032 +121.0447 6.505506 +122.0401 12.484023 +128.0621 11.476638 +133.045 17.659151 +143.062 4.556215 +147.0606 5.32781 +154.0652 15.66075 +155.0603 16.272107 +159.0608 4.726212 +167.0731 6.735001 +172.0558 14.373816 +173.0511 6.738779 +202.0775 24.262562 +203.0855 11.835204 +209.0761 25.255467 +220.0686 7.503132 +221.076 15.403552 +222.0711 6.718631 +222.0839 7.185491 +223.092 8.436223 +230.0965 11.578636 +233.076 62.168271 +235.0791 72.493342 +236.0868 8.971711 +237.0948 5.06526 +238.1023 5.294755 +248.087 100 +249.0948 32.474642 +250.1026 72.180108 +260.0868 10.908095 +261.0949 26.484792 +262.1027 25.630088 +263.1108 8.649348 +264.0813 5.078167 +274.103 12.43995 +275.1106 6.583578 +276.1184 33.285273 +353.2719 6.601522 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9575 30.610243 +80.9652 3.211845 +95.9761 1.713563 +178.0546 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +178.0544 100 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1384 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +82.9959 100 +148.0228 48.577763 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +58.0651 0.961433 +121.0649 0.129247 +137.0597 0.457015 +155.0855 0.211001 +159.0804 0.391911 +161.0597 1.162933 +162.091 0.102145 +165.07 0.42107 +171.0802 0.245214 +174.0675 0.11181 +175.0753 0.426718 +179.0942 0.14935 +181.0648 0.600089 +181.1014 0.102194 +183.0804 2.301247 +185.0601 0.198627 +187.0753 1.641508 +187.1117 0.451508 +191.0854 0.401335 +192.1019 0.386469 +193.0646 1.226711 +193.1014 0.18058 +194.0728 0.293208 +195.0801 0.1487 +197.096 0.448532 +198.0677 0.130092 +199.0754 2.904829 +200.0832 0.32177 +201.0909 0.341556 +207.0802 0.239788 +209.0597 0.695083 +209.0958 0.376831 +211.0752 0.599824 +212.0832 0.25619 +213.091 0.831419 +215.1066 9.667541 +219.0803 0.402162 +220.0889 0.118524 +221.096 0.512257 +223.0753 0.427244 +225.0909 4.223986 +236.0834 0.242177 +237.0911 0.208349 +238.099 0.176582 +239.1068 0.212506 +241.0859 1.834948 +241.1224 0.348363 +243.1015 7.971021 +250.123 0.138032 +251.1066 0.834084 +253.1224 0.808391 +266.1172 0.36956 +267.1252 0.629134 +269.1171 0.357228 +282.1488 3.107893 +285.1357 0.156646 +300.1593 100 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +71.0291 1.330517 +75.0229 2.677476 +93.0333 0.550935 +95.0291 8.366807 +113.0397 4.94555 +115.0012 3.914089 +118.0525 2.383167 +123.0353 100 +140.0308 1.541291 +142.9961 5.230498 +158.9909 1.051006 +165.0458 3.81382 +167.0416 10.179786 +185.0521 5.939513 +187.0475 0.863303 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +120.9955 0.388933 +140.031 0.207061 +158.991 1.81054 +165.046 1.701697 +167.0414 15.404222 +185.0522 1.431944 +187.0477 100 +217.0328 85.346452 +325.9796 0.332064 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9574 40.748316 +80.9651 0.954969 +178.0544 100 + +# SampleName = Ethambutol +# InChI = InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 +# InChIKey = AEUTYOVWOVBAKS-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100100000001100010000100010001101101010100010001011010000001100100001110101011111110010000000000000000000000000000 +116.1067 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9574 34.180442 +80.9651 0.744259 +95.9759 0.445641 +178.0544 100 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +79.0545 0.819005 +83.0493 0.934897 +92.0495 1.936111 +120.0443 2.739471 +238.1028 6.339192 +249.0951 6.079248 +250.1027 100 +252.118 2.715415 +262.1028 4.814677 +264.118 2.367739 +276.0825 2.779253 +276.1183 38.622658 +277.1258 1.379772 +278.1334 0.915798 +279.1425 1.482295 +280.1497 3.667176 +290.1325 1.347305 +292.1496 36.004686 +294.1297 1.547353 +294.1648 2.85581 +302.134 4.429129 +303.1427 0.90633 +306.1294 4.535959 +316.15 1.84586 +318.1286 2.291954 +318.1653 4.750107 +320.1442 4.858847 +336.1766 1.755852 +344.1452 1.684659 +353.2689 0.742692 +362.1551 11.322668 +380.1657 10.653851 +380.2022 1.422358 +398.176 1.37831 +406.1829 2.258796 +422.2136 2.675511 +440.2236 3.902657 +466.2022 6.604053 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +78.0339 4.127551 +80.0495 9.687246 +84.0807 2.452698 +97.0107 14.393704 +106.0287 2.609557 +107.0491 54.102879 +119.0603 1.740978 +120.0682 2.633916 +124.0393 3.49617 +135.0441 100 +153.1025 1.381549 +161.0296 2.832353 +161.108 1.648553 +162.0373 2.368915 +163.123 25.134316 +164.058 2.334099 +169.0764 1.308035 +201.0481 10.832786 +202.0558 9.261943 +207.1126 15.881579 +215.0643 1.914243 +244.103 6.777685 +245.1105 3.482269 +297.1587 2.119819 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +63.9626 1.552695 +158.9919 5.016274 +173.0076 9.747265 +184.038 21.636005 +185.0332 100 +227.0439 1.117708 +255.0386 32.707355 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +59.014 4.235366 +85.0293 12.423855 +278.1364 7.962611 +397.1729 100 +453.1991 40.744703 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +77.0387 1.588816 +91.0543 5.877229 +104.0495 15.136919 +105.0573 32.008184 +106.0651 5.762907 +107.073 2.982988 +108.0439 0.760094 +116.0495 1.894086 +117.0574 2.372499 +118.0652 5.685678 +119.0366 16.621044 +120.0444 19.809968 +121.0521 0.788989 +121.0647 6.45065 +123.0674 1.383031 +128.0493 2.338222 +130.0286 3.41035 +132.0444 28.490201 +133.0522 83.793317 +134.06 9.873298 +139.0059 1.983059 +146.0604 2.566288 +148.0388 2.986659 +149.0472 60.358437 +151.0631 1.14986 +156.0445 0.680023 +162.0549 21.209823 +163.0628 100 +218.0842 2.044369 +243.0789 2.466677 +253.0524 3.399864 +261.0892 1.558513 + +# SampleName = Neohesperidin dihydrochalcone +# InChI = InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = ITVGXXMINPYUHD-CUVHLRMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0035479999951348873 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.2127 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011101000010000000000100110000101001011100011000011110011111011011110101101111000000000000000000000000000 +137.0596 100 +179.0703 62.454177 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +182.0559 57.23258 +227.0116 1.712189 +255.0431 30.40996 +272.0698 73.805579 +408.0606 100 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04198000004862479 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.1041 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +252.0454 1.743398 +268.0403 34.012697 +270.0555 6.591759 +296.0352 100 +451.1051 13.619912 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +120.0807 3.737702 +121.0647 0.292961 +128.1434 3.628325 +131.0486 0.209864 +154.1226 0.725014 +172.1334 41.493893 +180.102 14.00797 +218.0807 0.209147 +245.0833 0.224186 +259.18 1.396425 +260.0915 0.955578 +278.1028 0.584196 +301.1905 0.710659 +319.202 100 +333.2175 0.962489 +347.1959 0.981118 +361.2122 21.782036 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +92.0504 23.93166 +262.1041 77.603724 +278.1353 100 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +184.0378 4.831316 +185.0331 2.09217 +243.0132 1.864804 +255.0387 100 +411.0435 0.709423 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +61.9707 0.891022 +105.9602 1.441002 +181.9918 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +182.1193 0.536784 +200.0719 6.130242 +301.1927 0.982657 +317.188 0.769026 +345.1818 10.436129 +359.1973 2.200561 +377.2084 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009724000022970358 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0689 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +55.0542 36.085733 +83.0855 100 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +100.1121 0.758722 +184.0159 10.346601 +212.035 0.133492 +227.0583 100 +300.1477 43.992091 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +178.0544 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9574 100 +80.9654 0.677435 +178.0542 9.460627 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +178.0545 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9574 100 +80.9652 2.07685 +95.9758 0.970124 +178.0543 52.729193 + +# SampleName = Ethambutol +# InChI = InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 +# InChIKey = AEUTYOVWOVBAKS-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100100000001100010000100010001101101010100010001011010000001100100001110101011111110010000000000000000000000000000 +205.1908 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9573 0.17594 +178.0545 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9574 100 +80.9651 1.099483 +95.9763 1.018162 +178.0543 43.430408 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9573 2.432586 +178.0545 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9574 33.181554 +80.9652 1.543745 +95.9761 0.576222 +178.0544 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9574 100 +80.965 0.255378 +178.0542 3.883972 + +# SampleName = Ethambutol +# InChI = InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 +# InChIKey = AEUTYOVWOVBAKS-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100100000001100010000100010001101101010100010001011010000001100100001110101011111110010000000000000000000000000000 +116.1069 100 + +# SampleName = Ethambutol +# InChI = InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 +# InChIKey = AEUTYOVWOVBAKS-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1911 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100100000001100010000100010001101101010100010001011010000001100100001110101011111110010000000000000000000000000000 +116.1068 92.747733 +205.1911 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009724000022970358 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0689 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +55.0541 21.219409 +83.0856 100 +89.0595 6.261954 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009724000022970358 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0689 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +55.0541 29.098225 +83.0855 100 +107.0701 15.088135 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +63.9626 1.743731 +78.9858 2.778213 +95.0298 0.983881 +145.0207 1.362691 +158.0224 3.636651 +185.0331 100 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +71.0291 0.447496 +95.029 2.182837 +111.0241 0.322844 +113.0396 2.204894 +115.0009 0.609986 +118.0522 0.499283 +123.0352 100 +124.0326 0.493464 +142.9961 8.131147 +158.991 27.867283 +161.0065 1.742926 +165.0458 4.309461 +167.0415 11.360982 +185.052 7.632975 +187.0476 15.394962 +217.0326 0.498237 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +71.0292 0.72939 +75.0229 0.861104 +93.033 0.329869 +95.0291 4.961883 +111.024 0.739764 +113.0397 3.796713 +115.0012 1.608726 +118.0526 1.476419 +123.0353 100 +124.0328 0.50529 +139.0067 0.361053 +140.0305 0.519961 +142.9961 8.463758 +158.9912 4.603859 +161.0066 0.938042 +165.0459 4.87361 +167.0415 11.48275 +185.052 8.641533 +187.0477 3.557757 +325.9806 0.602116 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +173.0081 7.601035 +184.038 7.060258 +185.0329 6.261307 +243.0141 1.39326 +255.039 100 +411.0421 1.223326 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +162.0365 0.676797 +163.1229 14.964746 +179.1173 0.71751 +205.0972 1.54631 +207.1127 100 +245.1105 8.975909 +272.0975 7.12238 +273.1054 22.815275 +290.1079 3.056331 +291.1159 1.373661 +297.1589 1.683144 +311.1382 2.496512 +323.1391 1.369553 +341.1492 83.19168 +379.1472 5.034896 +381.1633 1.8431 +389.1312 6.155377 +407.1418 55.794726 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +184.0379 4.639817 +185.0328 3.233868 +227.0448 0.176901 +243.0131 2.497113 +255.0387 100 +411.0431 1.35938 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +96.0555 0.630072 +104.0009 0.210766 +163.0976 0.283969 +174.0541 1.357672 +205.1196 2.390895 +214.0855 49.269564 +241.0964 100 + +# SampleName = Cyanazine +# InChI = InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) +# InChIKey = MZZBPDKVEFVLFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0019040000438508287 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0963 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000001000000011011110000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +58.0652 2.180342 +61.9793 8.428196 +67.0291 1.904089 +68.0244 78.663951 +71.0604 38.87175 +79.0058 19.280576 +83.0604 27.83877 +85.0761 1.167702 +90.0105 4.171842 +96.0557 49.216552 +104.0011 100 +108.0557 3.625349 +110.046 3.202136 +110.0713 7.080505 +111.0796 1.712827 +119.037 13.797243 +132.0323 48.048364 +136.087 16.184073 +138.0772 4.47185 +144.0325 4.776059 +146.0228 12.984064 +150.0774 0.995993 +173.0587 5.797699 +174.0541 16.196914 +178.1089 2.947188 +186.0539 3.443344 +197.0594 0.826859 +214.0853 45.557182 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +110.062 0.347689 +120.9953 14.571568 +123.0352 8.5453 +139.0061 0.987253 +142.9963 2.389572 +158.991 17.93526 +167.0422 0.40769 +187.0477 59.710185 +217.0328 100 +325.9683 0.49655 +431.0675 0.578035 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +83.024 2.861464 +139.05 1.81693 +156.0767 6.66082 +157.0607 2.709808 +182.056 100 +212.0006 2.247382 +227.012 6.421264 +252.9914 3.306404 +255.0431 13.631429 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +75.0441 0.500237 +91.0541 1.090704 +104.0494 1.628364 +105.0573 3.624447 +106.0652 1.451607 +107.0732 0.704024 +109.0646 0.637389 +117.0569 0.748012 +118.0651 2.819191 +119.0365 4.616245 +120.0444 3.845836 +121.0649 0.950601 +128.0496 0.625189 +130.0291 0.616531 +132.0444 10.115471 +133.0522 30.749282 +134.06 7.894887 +138.0099 0.317576 +146.0601 1.7055 +149.0471 36.082037 +151.063 0.638212 +162.055 12.98704 +163.0628 100 +164.0705 13.519458 +166.0864 1.036287 +179.0576 1.296548 +194.0813 2.137349 +216.0654 0.349937 +218.0833 0.756348 +253.0529 1.843385 +261.0892 1.786464 +281.046 0.366985 +296.0584 5.78616 +324.0523 0.522455 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +63.9624 5.711017 +78.986 6.767717 +95.0307 2.145702 +145.0207 2.97614 +158.0221 5.727959 +184.0395 1.513526 +185.0331 100 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +71.0292 1.842017 +75.0231 2.477247 +95.0292 8.183886 +113.0398 6.005393 +115.0012 3.770957 +118.0526 2.614999 +123.0353 100 +140.0307 1.57988 +142.996 6.45024 +165.0459 3.576418 +167.0415 10.908564 +185.0522 6.575961 +187.0465 0.783416 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +156.0768 5.815244 +182.0562 100 +227.0117 3.41486 +252.9914 0.911058 +255.0433 17.078654 +272.0698 3.104282 +298.0484 1.671038 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +63.9626 2.867687 +78.986 1.469041 +158.9921 7.040815 +173.0078 13.107369 +184.0381 28.263122 +185.0332 100 +255.0386 40.106726 + +# SampleName = Foramsulfuron +# InChI = InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) +# InChIKey = PXDNXJSDGQBLKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0060199999438736995 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.1187 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000110011011000110110011100110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +82.0288 0.943478 +83.024 26.615453 +100.0392 1.776367 +105.0451 0.803872 +107.0605 1.011247 +120.0443 2.577039 +121.0284 2.19014 +135.0551 1.466945 +139.0502 17.970255 +148.0392 6.272334 +156.0768 12.169402 +157.0607 25.840923 +161.0347 3.211014 +162.0189 1.387163 +182.056 100 +212.0009 7.995657 +227.0113 4.568021 +252.9916 1.852569 +255.0434 6.756967 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +184.0393 1.746986 +243.0135 1.549629 +255.0388 100 +429.0545 18.798575 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +118.065 1.822345 +132.0442 2.804679 +133.0521 1.413351 +134.0598 3.62063 +149.047 8.824082 +162.0548 18.293348 +163.0626 31.60916 +164.0705 71.135045 +166.0861 1.180497 +194.0811 100 +216.0651 0.866712 +296.0581 32.740798 +298.0723 0.540954 +324.053 4.470579 +328.085 0.835916 +356.079 18.342766 +388.1049 29.784039 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +294.1641 0.271453 +413.2024 0.825263 +422.2125 5.368902 +430.1817 0.513257 +440.2237 100 +448.1919 3.004649 +466.2025 75.063228 +541.2512 0.643894 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +63.9624 2.878724 +78.986 1.373844 +158.9919 2.068217 +173.0076 2.094282 +184.0376 9.414752 +185.0333 100 +227.0444 1.090092 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +77.0386 7.864425 +78.0464 4.190889 +79.0541 3.620735 +91.0414 2.514314 +91.0542 12.806219 +92.0258 2.100009 +92.0495 2.487 +93.0575 1.71623 +95.0493 2.036472 +103.0415 1.765307 +104.0495 70.197695 +105.0573 100 +106.0288 2.449828 +106.0651 14.460519 +107.0726 4.246465 +108.0443 3.967194 +116.0495 3.920966 +117.0572 3.425085 +118.0651 12.026759 +119.0365 37.961556 +120.0443 73.017498 +121.0648 19.513467 +123.0683 2.582306 +128.0495 3.708591 +130.0286 8.792431 +132.0444 74.810776 +133.0522 91.780863 +134.0237 11.594269 +134.06 10.489089 +139.0057 6.7155 +146.0603 1.666934 +148.0393 15.09903 +149.0471 59.794564 +162.0549 42.976893 +163.0627 40.512532 +218.0836 3.361694 +243.0786 2.946293 +253.0523 3.853923 +353.1121 1.793278 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +63.9624 2.453647 +78.9859 3.94665 +95.0302 2.123037 +158.992 1.135465 +184.038 2.69603 +185.0332 100 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +75.0441 0.533419 +104.0494 1.202447 +105.0573 1.012642 +106.0651 0.637098 +118.0651 4.288969 +119.0366 2.56268 +120.044 0.902874 +128.0494 0.991666 +132.0443 5.956307 +133.0521 16.133722 +134.06 10.606421 +146.0602 1.168028 +149.0471 39.388957 +162.0549 25.286519 +163.0628 100 +164.0705 60.639707 +166.0861 3.842342 +174.0548 1.277018 +179.0575 1.262708 +191.0812 0.824659 +193.0162 0.860256 +194.081 31.17952 +216.0659 1.278307 +253.0535 0.684494 +261.089 1.347545 +296.0582 22.717639 +324.0532 3.314568 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 161 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +55.0177 1.130646 +58.0651 12.761268 +67.0542 1.75951 +69.0334 2.667823 +71.0493 0.867531 +79.0541 1.736697 +81.0335 1.217597 +83.0491 2.055112 +91.0541 5.325834 +93.0698 2.723946 +94.0653 0.733381 +95.0492 1.237156 +103.0542 3.231145 +105.0699 1.575638 +107.0489 1.591449 +115.0541 6.516658 +117.0698 1.52004 +121.0647 6.710478 +128.0619 6.671174 +129.07 7.202926 +131.0491 2.599618 +131.0853 1.722022 +132.0809 0.860494 +137.0597 16.992329 +141.0699 20.010157 +142.0776 2.205486 +143.049 3.725375 +143.0857 2.280345 +144.0569 20.834425 +144.081 1.198598 +145.0647 6.492453 +146.0599 1.157948 +146.0723 1.459811 +147.0807 2.353938 +149.0596 1.718945 +151.0755 1.061068 +152.0621 7.606073 +153.0698 61.610262 +154.0776 10.618614 +155.0491 4.765129 +155.0605 2.971048 +155.0854 54.571991 +156.0569 15.05868 +157.0646 7.279097 +158.0725 15.869518 +158.0961 1.005843 +159.0438 5.025197 +159.0804 24.438428 +160.0521 1.363224 +160.0755 1.778175 +161.0596 37.628258 +162.0908 1.110103 +163.0754 0.866346 +164.0703 1.115325 +165.0698 100 +166.0776 13.383281 +167.0854 9.080589 +168.0568 21.188768 +169.0646 9.709489 +169.0758 2.084331 +169.1012 1.308589 +170.0725 8.248634 +171.0435 4.228902 +171.0804 64.112677 +172.0518 9.622371 +172.0882 12.613376 +173.0598 2.834375 +173.0962 4.39207 +174.0675 6.848411 +175.0753 10.013733 +177.0698 3.731343 +178.0776 7.114073 +179.0854 8.418738 +180.0569 3.212218 +180.0933 1.460482 +181.0647 77.620352 +181.1015 6.338937 +182.0726 24.170224 +183.0439 7.042927 +183.0804 48.951771 +184.0519 7.893064 +184.0883 5.137493 +185.0596 23.469653 +185.096 8.462092 +186.0675 12.82523 +187.0752 21.068395 +187.1117 8.147108 +189.0699 2.366076 +189.0915 1.828582 +190.0774 5.724591 +191.0855 16.228225 +192.0566 0.793424 +192.1019 1.153816 +193.0646 21.650782 +193.0761 5.160391 +193.1014 2.4826 +194.0725 30.704791 +195.0803 13.144846 +196.0879 2.187194 +197.0596 15.215864 +197.096 11.061887 +198.0674 27.881499 +199.0753 78.310747 +200.0831 14.795046 +201.0548 2.235366 +201.0909 5.359866 +202.0779 2.539772 +203.0853 1.485252 +205.0646 3.029118 +206.0734 0.963407 +207.0802 5.402569 +208.052 2.504292 +208.088 4.720322 +209.0596 17.088326 +209.096 6.543067 +210.0674 20.472756 +210.104 1.526583 +211.0752 11.523361 +212.083 11.971733 +213.054 1.690366 +213.0908 22.040747 +214.0987 1.300684 +215.1065 34.680234 +218.0719 1.800165 +219.0804 6.476991 +220.0882 5.425054 +220.1114 3.570516 +221.0597 5.675249 +221.0962 3.507689 +223.0752 19.744884 +223.1115 1.382873 +224.0827 2.730196 +224.1061 0.799054 +225.0542 2.278035 +225.0909 38.21346 +226.0623 3.349067 +226.0985 2.064864 +227.0703 2.335141 +227.1064 0.854218 +228.0779 2.663474 +228.1026 0.891913 +235.0752 2.487781 +236.0829 5.882865 +237.091 2.408336 +238.0992 0.869393 +239.0697 0.982506 +239.1071 1.239234 +241.0858 29.488974 +241.1217 1.813014 +243.1014 9.37885 +248.1072 2.100565 +250.1227 3.320649 +251.1065 1.906524 +252.1019 2.355048 +253.1215 1.223898 +266.1173 9.696055 +267.1252 4.161968 +268.1341 1.125596 +282.1487 2.047848 +285.1353 1.031158 +300.1585 17.086863 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +250.1025 5.430635 +276.1173 1.06816 +292.1497 20.091168 +294.1652 2.834422 +318.1645 1.628925 +336.1755 0.963732 +380.1664 8.409756 +404.2021 2.068415 +422.2125 12.379438 +424.1582 0.771972 +430.1791 0.770978 +440.2232 100 +466.2028 6.274125 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +158.992 1.852747 +173.0076 7.810102 +184.0381 4.699438 +185.033 5.761831 +243.0139 1.101453 +255.0386 100 +411.0428 0.844122 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +79.0542 1.412321 +83.0491 0.945449 +92.0495 1.004805 +120.0444 3.0743 +238.1027 8.375546 +249.0946 6.701119 +250.1027 100 +252.1175 1.6664 +262.1027 5.931601 +264.0821 1.335639 +264.1187 1.546198 +276.0826 3.794891 +276.1183 34.639206 +277.1257 1.503038 +279.1426 1.324729 +280.1504 3.271209 +290.1331 2.740847 +292.1497 33.718293 +294.1285 0.974911 +294.1651 3.32785 +302.1343 4.26943 +306.1287 4.456823 +316.1511 1.252227 +318.1278 1.848362 +318.166 5.811038 +320.1443 5.023088 +336.1745 2.24766 +344.1428 1.773506 +362.1553 13.249786 +380.1664 11.416106 +406.1811 1.851631 +422.2135 2.90147 +440.2236 4.836271 +466.2025 5.281228 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +95.0291 4.693133 +113.0396 3.461575 +115.0013 2.350281 +123.0353 100 +142.9962 7.607883 +158.9913 4.6509 +165.0455 5.774777 +167.0414 14.708964 +185.052 8.210294 +187.0479 3.167638 + +# SampleName = Pyraclostrobin +# InChI = InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 +# InChIKey = HZRSNVGNWUDEFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040264000006118295 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.1059 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000100000000011000000000000000000000000000100000000010010000011001000010010001000011111100001100110110110001001111111100100111011010111110111001111111111111000000000000000000000000000 +75.0443 0.860855 +104.0491 0.846345 +105.0574 1.591715 +118.0653 4.689747 +119.0367 2.85293 +120.0449 1.0123 +128.0494 0.905308 +132.0445 6.248792 +133.0522 17.951168 +134.0601 11.326574 +146.061 0.785793 +149.0472 42.057777 +162.0551 25.920044 +163.063 100 +164.0707 65.011592 +166.0861 3.708238 +174.0551 0.842605 +179.0579 1.797334 +194.0813 33.938396 +261.0892 1.493071 +268.0654 0.758651 +281.0472 0.807531 +296.0586 23.84669 +324.0528 3.737855 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +300.1591 100 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +79.0542 1.737712 +83.0491 1.285154 +92.0495 3.366488 +96.0053 0.732877 +115.0538 0.984153 +120.0444 2.846806 +172.0549 1.0047 +209.0761 1.912153 +223.0921 1.146231 +230.0968 1.951177 +233.0762 3.891205 +235.0794 3.438782 +237.0951 2.810479 +238.1025 10.312164 +248.087 5.540347 +249.0949 13.47764 +250.1027 100 +252.1184 2.033317 +261.0946 2.665127 +262.1026 8.314319 +264.0821 3.962869 +264.1179 2.802746 +274.1026 1.774938 +275.1116 1.098889 +276.0824 4.976606 +276.1184 36.477738 +277.1266 2.728339 +278.1342 0.915141 +288.1178 1.610657 +290.1341 2.618684 +292.1497 5.211247 +302.099 1.051322 +302.1335 5.400614 +306.1288 5.598119 +318.164 1.484682 +320.1081 0.922874 +320.1429 1.383075 +362.1551 5.475651 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +278.134 0.638067 +397.1719 81.917693 +453.1982 100 +477.2341 2.462798 +479.2135 25.857899 +495.2452 3.228517 +521.2241 24.221921 +539.2336 3.131661 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +413.2032 0.589566 +422.2125 5.136728 +430.1812 0.47932 +440.2232 100 +448.1915 3.63665 +466.2022 75.109453 +541.2492 0.855833 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +184.0155 0.916548 +227.0584 5.442279 +300.1479 100 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +184.0154 1.009731 +227.0579 5.75107 +300.1474 100 + +# SampleName = Metoclopramide +# InChI = InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) +# InChIKey = TTWJBBZEZQICBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03062400003273069 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1473 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100001111011111000100100100011011111011110010001101010111001101111001111111011111111111000000000000000000000000000 +63.0228 0.342268 +72.0807 0.391541 +90.0338 1.953243 +92.0495 0.324842 +93.0573 1.415387 +100.1121 1.991727 +113.0024 0.86575 +126.0105 2.965599 +128.0261 1.888068 +129.0103 0.391971 +140.9975 9.860224 +144.0211 1.060082 +147.0554 0.482801 +148.0632 2.889156 +154.0053 2.040656 +156.021 6.597862 +168.0085 10.025285 +168.9925 5.940388 +170 1.999311 +181.017 0.503273 +182.0241 1.226891 +183.032 21.773252 +184.016 100 +187.003 1.79821 +211.027 0.988926 +212.0346 27.909237 +227.0581 18.872435 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +85.0292 2.825057 +278.135 100 +397.1724 30.98296 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009724000022970358 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0689 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +55.0542 7.102047 +83.0854 100 +107.07 4.680853 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +278.1355 0.501093 +397.1717 82.135935 +453.198 100 +477.2345 1.678315 +479.2136 23.714778 +495.2454 2.192533 +521.2243 21.246386 +539.2343 1.916066 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +92.0505 22.57276 +262.1037 88.87112 +278.1352 100 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +184.0374 1.744318 +243.0133 2.057108 +255.0387 100 +411.0432 1.205601 +429.0541 15.751689 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009724000022970358 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0689 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +83.0855 100 +89.0596 6.696605 +107.0702 22.819216 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +120.0808 3.53986 +121.065 0.251856 +128.1434 3.397983 +131.0489 0.176952 +154.1227 1.191342 +163.0754 0.277516 +172.1334 43.607957 +180.102 15.555654 +218.0805 0.197187 +228.0659 0.292691 +259.1808 1.029861 +260.0916 0.832808 +273.1966 0.187189 +278.1023 0.301866 +301.1907 0.490433 +319.202 100 +333.217 1.186463 +347.1964 0.806746 +361.2121 20.445142 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +119.0729 0.262674 +154.042 2.69301 +195.0685 0.331823 +197.0842 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +57.0698 0.217588 +85.1012 0.284787 +102.1278 0.43255 +120.0808 5.516656 +121.0649 0.200387 +128.1435 3.390709 +154.1226 0.690704 +163.0759 0.290317 +172.1334 100 +180.102 13.065882 +200.0707 0.267526 +259.1806 4.099007 +260.0919 0.472917 +273.1961 0.298648 +278.1018 0.179599 +301.1897 0.365127 +319.2018 30.295641 +333.2175 0.402723 +361.2122 0.894661 +379.2229 28.312447 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +57.0699 0.183174 +58.065 1.926373 +72.0808 8.26593 +84.0807 1.186803 +86.0964 0.511007 +98.0968 0.139422 +100.1121 65.73836 +102.0913 3.00433 +116.1069 0.31322 +126.1277 1.975292 +144.1383 100 +160.1329 0.469298 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +65.0386 3.259869 +67.0541 0.762519 +68.0495 2.86078 +70.0652 1.209173 +77.0387 3.496586 +79.0543 2.094006 +81.0699 1.751937 +82.0652 52.054138 +83.073 4.30093 +91.0543 12.532315 +93.0335 4.747457 +93.0699 3.785983 +94.0652 2.460696 +95.0494 0.557298 +96.0808 4.271444 +97.0649 1.883871 +105.0336 53.18476 +107.0494 0.587758 +107.0729 0.439643 +108.0808 13.485051 +109.065 0.463404 +118.0415 2.312489 +119.0492 17.764799 +122.06 0.748525 +122.0965 12.679485 +123.0804 0.519891 +125.0597 1.664699 +132.0808 1.759993 +135.0679 1.435036 +150.0914 24.259156 +151.0753 1.321465 +154.0863 5.411627 +182.1177 100 +304.1558 1.105788 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +304.1546 100 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9625 3.055149 +78.9861 3.136807 +87.009 4.179208 +392.1436 14.674278 +418.1598 74.103708 +480.161 100 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +58.0651 0.307036 +70.0652 2.061735 +91.0541 0.202366 +117.0572 0.503929 +118.0651 5.547719 +119.073 26.346567 +120.0808 0.299266 +130.0649 0.173109 +138.0104 0.401097 +140.0261 2.555069 +144.0811 0.577953 +145.0886 1.291763 +151.0186 0.164695 +152.0261 1.284208 +154.0419 100 +160.0997 0.181417 +162.1151 0.180749 +166.0418 1.093059 +167.0371 0.299359 +168.0445 0.253184 +168.0573 0.492765 +180.0575 2.885664 +195.0684 8.669382 +197.0842 63.166201 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +482.1751 100 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0651 0.287404 +119.073 0.245527 +170.078 0.299118 +174.0526 1.83728 +186.0527 1.78677 +188.0684 100 +200.0684 4.931338 +201.0634 0.828657 +211.1043 6.856358 +212.0688 0.523973 +214.084 2.962119 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +57.0699 1.03755 +58.0651 31.781568 +62.0601 4.831348 +71.0855 0.636138 +83.0856 0.123776 +85.1011 0.647727 +184.206 9.535835 +202.2164 100 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +181.9919 100 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +82.0651 1.518531 +105.0335 1.081329 +108.0808 0.289943 +150.0913 0.717272 +182.1177 74.915339 +272.1281 1.108894 +304.1544 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0494 0.528941 +65.0386 1.250034 +68.0494 0.126969 +85.076 2.503694 +91.0543 100 +177.1394 0.452928 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0494 1.88813 +68.0494 0.423398 +85.0761 69.371377 +91.0543 99.790613 +99.0916 0.492265 +134.0965 0.83476 +177.1387 100 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +57.0699 0.751236 +131.0729 1.151262 +139.0309 0.930992 +166.042 23.72808 +167.0259 9.728255 +184.0525 100 +240.1149 15.51037 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +58.0651 4.56102 +70.0651 2.424825 +72.0808 0.899891 +79.0542 1.902411 +84.0808 23.586122 +85.0886 2.33684 +91.0542 100 +103.0543 2.957185 +105.0699 92.601781 +115.0542 5.808586 +117.0699 89.800113 +129.0699 23.54387 +141.0699 8.14349 +153.0699 2.335608 +154.077 0.74258 +155.0855 35.304692 +165.0694 1.295514 +178.0777 22.384773 +179.0855 23.833233 +190.0775 2.139626 +191.0855 76.662584 +192.0933 9.451263 +193.1012 11.090907 +203.0856 16.076553 +204.0934 21.187951 +205.1012 49.388714 +207.1169 3.220321 +215.0863 0.638769 +216.093 1.923917 +217.1016 4.233242 +218.109 60.602077 +231.1166 3.686979 +233.1324 32.358364 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +56.0492 0.421905 +58.0651 13.188291 +72.0808 30.00812 +84.0807 3.046506 +86.0964 1.40269 +100.1121 100 +102.0913 4.122431 +126.1277 1.450557 +144.1382 16.303374 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0652 0.759704 +119.0729 0.324703 +188.0682 43.065427 +211.1057 0.534889 +214.0836 1.310375 +229.0946 4.407213 +231.1104 100 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +56.0496 0.527136 +58.0652 0.277534 +70.0651 1.976476 +104.0494 0.53778 +117.0575 0.865012 +118.0652 4.309775 +119.073 14.073524 +121.0449 0.737819 +127.0355 2.73453 +128.0494 0.751604 +140.0302 0.385687 +141.0511 2.692336 +145.0257 1.518894 +148.0558 6.427413 +151.0353 0.83573 +160.0365 1.346935 +161.0447 0.396926 +162.0528 0.870714 +166.0462 3.986584 +168.0619 7.901733 +172.0369 2.259895 +174.0526 5.45516 +186.0526 4.618132 +187.0597 0.559184 +188.0682 100 +200.0682 3.204366 +201.0643 0.312362 +214.0841 0.569278 +229.0943 1.71448 +231.1111 4.773291 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0652 0.377855 +110.9997 0.157614 +117.0573 0.250189 +118.0656 0.867326 +119.073 9.229677 +140.0263 3.430515 +145.0887 0.654876 +152.0264 3.243457 +154.042 100 +160.0997 0.365996 +166.042 2.883226 +167.0371 0.890184 +178.0412 0.445581 +180.0576 4.197164 +197.0843 5.713166 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +65.0385 0.301926 +91.0543 100 +119.0854 3.625708 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +188.0693 0.769796 +231.1106 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 0.607421 +65.0387 0.221848 +85.0761 11.067884 +91.0543 63.578731 +134.0964 0.195408 +177.1388 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 0.732306 +65.0385 0.500218 +85.076 10.418797 +91.0543 100 +177.1387 24.767032 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +85.076 0.151713 +91.0539 1.444444 +177.1388 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +116.0503 48.135472 +118.0665 100 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +181.9917 100 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +77.0387 0.423896 +82.0653 10.737788 +91.0544 1.455207 +93.0336 0.294931 +93.0701 0.55066 +94.065 0.374907 +96.0808 0.737915 +105.0336 9.698293 +108.0809 2.559929 +118.041 0.624664 +119.0493 2.787503 +122.0966 1.35029 +150.0915 7.231245 +151.0752 0.524375 +154.0863 1.023749 +182.1178 100 +272.128 1.330466 +304.1548 10.712065 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +65.0386 0.22558 +91.0543 100 +119.0856 39.602347 +136.1122 17.048959 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +65.0386 0.224699 +91.0543 100 +119.0856 13.612344 +136.1122 1.684956 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +57.0573 1.460439 +65.0386 16.827117 +67.0418 2.320137 +67.0542 4.58051 +68.0495 18.376039 +70.0652 5.070497 +77.0386 53.157582 +79.0542 11.257439 +81.0572 1.380752 +81.0699 5.617092 +82.0652 88.408172 +83.073 19.417706 +91.0542 44.161428 +93.0334 13.051931 +93.0697 4.292948 +94.0651 17.360658 +95.0492 6.594097 +96.0807 7.973287 +97.0647 7.951982 +105.0335 100 +105.0447 16.715274 +106.0654 1.358199 +107.0731 3.146578 +108.0807 12.513598 +109.065 1.6401 +117.0573 1.559239 +118.0409 2.890513 +119.0491 16.044274 +122.0604 1.584015 +122.0963 11.266037 +123.0805 1.465608 +125.0603 1.552256 +132.0809 1.247718 +135.0681 3.797499 +150.0914 4.770384 +154.0863 1.962871 +182.1178 4.842028 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +105.0325 0.47846 +290.1388 100 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +58.0651 4.958608 +70.0651 2.6313 +72.0807 0.944782 +77.0385 1.724774 +79.0543 4.087632 +84.0808 17.604234 +85.0888 1.856854 +91.0543 100 +103.0543 7.088014 +105.0699 87.58877 +115.0542 16.601732 +117.0699 81.884848 +128.0622 3.587013 +129.07 29.920198 +141.0699 11.705843 +142.0782 2.103115 +153.0701 5.838306 +154.0778 3.986959 +155.0603 3.58968 +155.0855 24.366091 +165.07 3.071482 +178.0778 29.462638 +179.0855 28.426493 +189.0693 2.493394 +190.0777 11.699816 +191.0856 76.184957 +192.0932 13.955442 +193.1014 6.608866 +202.0775 4.714018 +203.0855 53.7809 +204.0935 29.331973 +205.1012 29.881813 +216.0931 3.598302 +217.1013 23.289604 +218.1091 40.85491 +231.1178 2.120242 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.0645 100 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +58.065 4.812574 +84.0808 23.937286 +85.0885 1.484862 +91.0542 100 +103.0543 3.417604 +105.0699 97.281886 +115.054 6.63469 +117.0698 90.54172 +129.0699 24.909653 +141.0696 7.293297 +153.0696 2.302147 +155.0855 38.032199 +178.0775 19.896571 +179.0854 28.475833 +190.0783 1.449422 +191.0854 74.350256 +192.0932 11.602313 +193.1011 13.886299 +203.0854 19.924397 +204.0932 26.144877 +205.101 51.778959 +207.1174 2.854641 +217.1017 6.198209 +218.1089 59.956613 +231.1166 3.853923 +233.1323 34.64471 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +84.0809 1.192788 +91.0543 14.407984 +103.0542 0.798469 +105.07 15.880291 +115.0541 0.912802 +117.07 20.715952 +129.07 1.053782 +141.0701 1.855918 +155.0857 12.012498 +178.0776 1.28642 +179.0855 2.367987 +191.0857 12.086764 +193.101 0.783056 +204.0941 0.232574 +205.1013 2.50395 +207.1171 1.75658 +218.1089 1.856781 +233.1328 100 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +91.0545 0.122842 +117.07 0.145991 +191.0852 0.126444 +202.0787 0.100702 +233.133 0.585479 +278.1906 100 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +58.065 0.29414 +70.0653 1.877418 +117.0569 0.533497 +118.0651 4.985008 +119.073 24.973688 +130.0646 0.227784 +138.0107 0.646491 +140.0261 2.386718 +144.0812 0.447314 +145.0885 1.463716 +152.0261 1.38357 +154.0419 100 +166.0421 1.05041 +167.0364 0.263998 +168.0451 0.418238 +168.058 0.534394 +180.0575 2.595444 +195.0685 8.498646 +197.0843 63.064296 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +57.0574 1.30973 +65.0384 3.051871 +67.0542 9.509288 +68.0494 8.765483 +70.0652 0.94693 +77.0386 50.238217 +79.0542 1.859284 +81.0699 1.8746 +82.0651 32.6854 +83.049 3.164405 +83.073 13.531889 +84.0807 0.991412 +91.0542 28.536485 +93.0698 4.350504 +94.065 6.739944 +95.049 5.106805 +96.0806 5.039418 +100.0756 3.198729 +105.0334 100 +105.0446 14.352918 +107.0729 1.591752 +108.0808 3.200678 +109.0649 0.866473 +117.0576 1.465599 +119.0493 6.842205 +122.0963 5.153671 +124.1118 2.766501 +132.0813 1.165211 +135.0677 2.978408 +140.07 1.496369 +150.0911 2.333654 +168.1021 5.240433 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +76.0392 0.269634 +77.0386 0.767734 +82.0652 6.770066 +83.0733 0.426352 +91.0543 1.293985 +93.0699 1.45288 +94.065 0.285362 +96.0806 0.525213 +100.0757 1.27018 +105.0335 21.243418 +108.0807 0.546114 +119.0492 2.507487 +122.0964 1.702859 +124.1122 4.345275 +140.0705 0.365456 +140.1071 0.51322 +150.0914 6.73246 +168.1021 100 +272.1282 5.241684 +290.1387 16.891286 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +65.0386 3.1731 +67.0542 0.636531 +68.0495 2.956144 +70.0653 1.005075 +77.0386 4.366784 +79.0543 2.150205 +81.0699 1.508596 +82.0652 50.168253 +83.073 5.065555 +91.0542 13.397743 +93.0335 4.0681 +93.07 3.802864 +94.065 2.528792 +96.0808 3.729394 +97.0648 1.102555 +105.0335 53.880231 +107.0491 0.673006 +107.0727 0.635331 +108.0809 14.359485 +118.0415 1.999371 +119.0491 14.734159 +122.0965 11.961628 +125.0593 1.880935 +132.0804 1.390962 +135.0683 1.145178 +150.0913 23.000935 +151.0751 1.389909 +154.0862 6.077077 +182.1176 100 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0652 2.744519 +77.0387 0.408019 +91.0545 1.358959 +92.0624 0.670422 +104.0496 1.320186 +110.9999 0.437994 +117.0577 1.373007 +118.0652 21.901235 +119.0731 47.035872 +120.0804 0.673593 +126.0104 0.370037 +130.0653 0.922447 +132.0814 0.439915 +138.0106 1.501114 +139.0055 0.473267 +140.0263 5.623383 +144.081 0.68969 +145.0888 1.388321 +152.0263 1.064732 +154.042 100 +166.0418 2.628853 +167.0372 0.696321 +168.058 0.498898 +180.0579 1.24624 +195.0685 4.714443 +197.084 10.342409 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +91.0543 80.4932 +119.0856 100 +136.1122 93.613838 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +76.0393 0.345209 +77.0386 1.00884 +82.0651 6.349708 +84.0806 0.240667 +91.0542 1.535777 +93.0699 1.588932 +94.0651 0.293693 +96.0808 0.605368 +100.0756 1.249217 +105.0335 21.4218 +108.0811 0.313699 +119.0491 2.36111 +122.0964 1.349496 +124.1121 3.913124 +132.0805 0.313003 +140.1068 0.559593 +150.0913 5.900772 +168.1019 100 +272.1278 4.376636 +290.1387 16.160883 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +116.0502 56.000677 +118.0659 100 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +296.1194 0.769532 +297.1263 0.270611 +298.1361 0.937234 +312.1513 3.568804 +314.1677 0.373587 +320.177 1.000289 +322.1026 1.344658 +323.1563 1.451312 +338.1669 3.346326 +340.1823 3.983742 +348.1168 0.280499 +374.1339 0.484614 +376.1128 4.552296 +377.1189 0.300877 +392.1442 9.542404 +398.1537 9.862878 +400.1495 0.486117 +402.1287 1.352995 +418.16 100 +462.1508 1.176579 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +82.065 0.872328 +93.0699 0.263268 +105.0333 2.416235 +124.112 1.238132 +150.0918 0.569089 +168.1019 56.443913 +272.128 3.85517 +290.1386 100 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +91.0542 0.271666 +93.0699 0.309194 +100.0754 0.187486 +108.0807 0.2569 +119.0491 1.137594 +122.0963 0.330527 +124.1121 1.466836 +150.0912 2.240321 +168.1019 100 +272.1279 5.162187 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +61.9707 0.425119 +181.9918 100 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +56.0494 0.496752 +58.0651 0.614319 +70.0652 2.012164 +104.0495 0.54256 +117.0573 1.07089 +118.0652 4.157493 +119.073 13.900145 +121.0447 0.722074 +127.0354 2.799366 +128.0494 0.820059 +140.0307 0.476848 +141.0511 2.493345 +145.026 1.404974 +148.0557 5.837367 +151.0353 0.820684 +160.037 1.358211 +161.0449 0.721493 +162.0524 0.74486 +166.0464 3.726161 +168.062 7.396786 +171.0414 0.302378 +172.0369 2.289192 +173.0319 0.667729 +174.0525 5.365735 +186.0526 4.025939 +187.0599 0.528372 +188.0684 100 +200.0682 2.400139 +201.0639 0.501265 +202.0842 0.417979 +212.0676 0.24608 +214.084 0.909346 +229.0947 1.588253 +231.1105 3.374973 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.0648 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +81.0219 17.542755 +116.0504 23.945813 +118.0663 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +111.0199 7.090918 +116.0504 5.921272 +118.0661 14.634884 +126.1286 11.243416 +156.0823 8.461626 +172.0771 4.425382 +174.0561 8.72964 +197.1296 5.312609 +200.0717 100 +227.1411 5.745571 +230.155 11.964884 +273.197 17.679211 +285.161 38.206556 +301.1922 19.761039 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +118.0667 1.690876 +126.1289 4.868521 +174.0559 6.961539 +182.1193 3.860535 +197.1287 3.048723 +200.0718 100 +230.1552 23.842698 +257.2023 17.115533 +283.1814 6.230091 +285.1611 12.991489 +301.1923 37.777267 +317.187 12.543783 +327.1717 12.743114 +345.1823 11.16716 +359.1975 17.452607 +377.2084 20.339389 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +126.1287 0.242309 +170.1187 0.173848 +174.056 1.309625 +197.1296 0.237629 +200.0717 47.986313 +230.1551 1.623069 +244.0617 0.928984 +257.2023 1.292137 +276.0872 0.204317 +283.1819 1.032054 +301.192 6.336952 +317.1869 0.64343 +327.1714 0.654231 +331.2033 0.191104 +345.1819 100 +359.1974 11.921363 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +181.9918 100 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +181.9918 100 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +181.9918 100 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +144.1386 1.737913 +298.2743 100 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +61.9704 0.172237 +181.9918 100 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +56.0493 0.104184 +57.0699 0.909476 +58.0651 33.683615 +62.06 4.719813 +71.0854 0.51972 +85.1011 0.662217 +184.2058 9.445594 +202.2163 100 + +# SampleName = Neohesperidin dihydrochalcone +# InChI = InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = ITVGXXMINPYUHD-CUVHLRMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0035479999951348873 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.2127 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011101000010000000000100110000101001011100011000011110011111011011110101101111000000000000000000000000000 +122.0356 5.838836 +137.0596 100 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +65.0387 9.836442 +67.0545 1.439408 +68.0495 10.810718 +70.0654 2.745194 +77.0387 21.280996 +79.0543 8.305306 +81.07 4.44298 +82.0653 84.678419 +83.073 14.249335 +84.0441 1.168676 +91.0543 34.272243 +93.0336 13.586325 +93.07 5.617328 +94.0652 10.341944 +95.0492 2.749081 +96.0808 6.930741 +97.0648 6.915959 +105.0336 100 +105.0449 6.370378 +107.0731 2.239863 +108.0809 18.014686 +114.0912 0.727405 +117.0571 1.059933 +118.0414 3.054374 +119.0492 23.914913 +120.0806 0.945021 +122.0599 1.051287 +122.0965 19.780738 +125.06 2.682959 +132.0809 2.523373 +135.068 3.996103 +150.0915 15.843064 +154.0864 6.85572 +182.1177 34.449153 + +# SampleName = Neohesperidin dihydrochalcone +# InChI = InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = ITVGXXMINPYUHD-CUVHLRMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0035479999951348873 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.2127 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011101000010000000000100110000101001011100011000011110011111011011110101101111000000000000000000000000000 +179.0698 2.489398 +433.1484 10.840094 +451.1587 37.893376 +475.1589 22.176961 +491.1558 11.372762 +541.169 16.909375 +559.18 31.83725 +577.1907 100 +595.2012 91.233564 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +57.0699 30.573747 +70.0288 7.009033 +85.1012 12.930906 +88.0393 14.30926 +91.0543 45.620863 +93.0698 2.709389 +103.0542 23.424193 +120.0808 100 +121.0648 7.963666 +130.0652 3.151175 +130.1227 2.343458 +172.1332 7.006236 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +57.0699 8.878752 +70.0288 3.604723 +85.1012 14.786216 +88.0393 8.541835 +91.0542 11.92681 +103.0542 1.392421 +112.1122 2.607104 +120.0808 32.898477 +121.0648 2.105849 +128.1432 1.083181 +130.0649 0.484363 +130.1227 1.260481 +131.0488 0.470299 +154.1225 2.93079 +172.1334 100 +175.087 0.703547 +180.1013 0.784345 +231.1855 5.210052 +259.1806 8.567477 + +# SampleName = Neohesperidin dihydrochalcone +# InChI = InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = ITVGXXMINPYUHD-CUVHLRMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0035479999951348873 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.2127 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011101000010000000000100110000101001011100011000011110011111011011110101101111000000000000000000000000000 +137.0597 100 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +182.1178 0.775278 +304.1545 100 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +58.0649 0.38082 +72.0807 1.964138 +100.1121 22.065599 +102.0911 0.390032 +126.1281 0.314064 +144.1383 100 +160.1332 0.517881 +298.2746 9.20954 + +# SampleName = Neohesperidin dihydrochalcone +# InChI = InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = ITVGXXMINPYUHD-CUVHLRMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0035479999951348873 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.2127 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011101000010000000000100110000101001011100011000011110011111011011110101101111000000000000000000000000000 +137.0595 100 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +65.0385 0.18046 +77.0384 0.222888 +82.0652 10.924728 +91.0542 1.498176 +93.0335 0.370289 +93.0699 0.58227 +94.0652 0.318272 +96.0808 0.916746 +105.0335 9.535071 +108.0808 2.81468 +114.0916 0.12877 +118.0413 0.435212 +119.0492 2.362051 +122.0965 1.927484 +125.0601 0.285251 +132.0807 0.290778 +150.0914 6.969458 +151.0753 0.536346 +154.0864 0.969821 +182.1178 100 +272.1283 1.104437 +304.1545 10.365909 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +56.0495 0.687066 +65.0386 10.856802 +67.0542 2.58989 +68.0495 10.959516 +70.0651 3.167541 +77.0386 18.884077 +79.0543 8.379907 +80.0496 1.022298 +81.0699 4.22441 +82.0652 86.784122 +83.073 14.669948 +84.0446 0.913693 +91.0542 34.080838 +93.0335 12.43377 +93.0699 5.421741 +94.0651 9.932315 +95.0492 1.598503 +95.0729 0.837619 +96.0808 6.844319 +97.0648 7.377469 +105.0335 100 +105.0444 6.241095 +106.0653 0.842537 +107.0489 0.74197 +107.0729 2.411345 +108.0808 17.108596 +109.0648 1.922994 +117.0575 1.806905 +118.0414 4.565316 +119.0492 23.993512 +122.0599 1.477672 +122.0964 19.436721 +125.0598 3.30426 +132.0809 2.553846 +135.0679 3.729129 +150.0914 15.603486 +154.0863 6.422895 +182.1176 30.911527 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +91.0542 0.190412 +93.0699 0.129935 +108.0808 1.035022 +118.0414 0.103174 +119.0491 0.460735 +122.0964 0.394051 +150.0914 2.947035 +151.0753 0.255215 +182.1177 100 +272.128 1.160658 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +72.0807 0.289167 +100.1122 5.430992 +144.1385 72.432041 +298.2742 100 + +# SampleName = Neohesperidin dihydrochalcone +# InChI = InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = ITVGXXMINPYUHD-CUVHLRMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0035479999951348873 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.2127 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011101000010000000000100110000101001011100011000011110011111011011110101101111000000000000000000000000000 +137.0597 100 +195.9638 16.782976 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +197.0844 100 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +56.0495 0.864105 +58.0652 0.968108 +70.0651 3.163197 +77.0386 2.081045 +91.0542 7.122502 +92.0621 3.462411 +98.9997 0.831645 +104.0494 7.553661 +105.0445 0.624555 +110.9996 1.886721 +112.0074 2.773307 +113.0156 0.672125 +117.0574 4.980525 +118.0652 91.166985 +119.0729 88.410871 +120.0807 0.878221 +126.0105 2.143724 +127.0183 1.861541 +130.0651 2.030424 +132.0813 0.745094 +138.0105 4.366337 +139.0057 4.591842 +140.0261 14.099407 +144.0805 2.137963 +145.0886 1.298957 +152.026 2.026292 +154.0417 100 +160.0994 0.683872 +166.0416 3.920044 +180.0581 0.491117 +195.0686 1.425247 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +147.0806 74.126317 +171.0802 100 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +154.0413 0.271985 +197.0842 100 + +# SampleName = Neohesperidin dihydrochalcone +# InChI = InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = ITVGXXMINPYUHD-CUVHLRMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0035479999951348873 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.2127 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011101000010000000000100110000101001011100011000011110011111011011110101101111000000000000000000000000000 +122.0362 26.074923 +137.0595 100 +195.9644 15.871105 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0651 0.560145 +118.065 0.499148 +119.073 4.409648 +140.026 0.274364 +145.0887 0.239447 +152.0261 0.557714 +154.0419 31.345302 +168.0579 0.131374 +180.0575 1.188416 +195.0685 3.541457 +197.0842 100 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +56.0495 0.514926 +58.0651 0.805868 +70.0651 2.700926 +77.0386 1.974975 +91.0542 5.791973 +92.062 3.16669 +98.9995 0.610905 +104.0495 7.660203 +105.0446 0.242286 +110.9997 1.441778 +112.0075 2.15812 +113.0152 0.336904 +117.0573 5.782379 +118.0652 86.185946 +119.073 84.560525 +120.0808 1.354181 +126.0105 2.094287 +127.0183 1.478086 +130.0651 1.555567 +132.0808 0.549978 +138.0105 3.880391 +139.0058 5.169575 +140.0262 12.484885 +144.0808 2.052335 +145.0886 0.791266 +151.0185 0.29421 +152.0261 1.343423 +154.0419 100 +160.0999 0.500377 +166.0418 4.069074 +167.037 0.400849 +168.0452 0.430651 +168.0574 0.507118 +178.0421 0.345922 +180.057 0.449475 +195.0685 1.21479 +197.0841 1.56081 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +72.0808 0.144364 +100.1121 9.134299 +102.0913 0.116651 +126.1277 0.581648 +144.1384 100 +160.1331 0.798631 +240.2321 0.827957 +254.2476 0.591176 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +119.073 0.266061 +154.042 2.401468 +195.068 0.245903 +197.0843 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +85.0763 0.317707 +91.0538 1.814703 +177.1388 100 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +108.0809 7.304159 +109.0761 6.448787 +122.04 16.237674 +133.0447 79.967576 +148.0556 8.835786 +149.1072 14.178507 +160.0554 10.096127 +174.0711 13.071133 +186.058 5.885948 +186.0713 7.693112 +187.079 6.886769 +189.0824 27.352925 +189.9753 5.562692 +198.0709 7.492098 +200.0867 15.401913 +201.0826 16.051695 +203.0977 19.803301 +214.1024 29.580093 +216.0934 13.158402 +217.1009 15.617636 +226.0895 10.169342 +227.0977 18.451114 +228.0927 25.951711 +229.1131 9.344041 +230.109 27.989305 +238.0893 7.199566 +239.0957 9.236834 +241.1004 14.347162 +242.1086 87.304747 +243.1162 18.591334 +244.1116 7.579695 +244.1251 7.219177 +254.1087 48.194961 +255.1165 37.978225 +256.1243 100 +257.132 12.26054 +258.1399 60.692468 +268.1248 26.750537 +270.1398 46.898012 +272.1557 33.424852 +282.1394 10.761924 +300.1494 14.846592 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +91.054 0.21847 +105.0695 0.212845 +278.1904 100 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +188.0682 1.887332 +229.0944 0.36072 +231.1106 100 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0652 0.790256 +119.0732 0.30857 +168.0622 0.263477 +172.0366 0.128326 +174.0526 0.309544 +186.0525 0.659097 +188.0683 37.885501 +200.0682 0.290295 +202.0837 0.175286 +211.1041 0.634211 +214.084 0.874353 +229.0949 3.863289 +231.1107 100 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +65.0386 0.731937 +91.0543 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 0.600195 +65.0386 0.474368 +85.0761 5.185264 +91.0543 100 +177.1385 2.784125 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +65.0384 0.407269 +91.0544 100 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +58.0651 3.722799 +84.0808 15.160725 +85.0889 1.296467 +91.0542 54.08503 +105.0699 54.985612 +115.0542 0.835958 +117.0699 54.740005 +129.0699 8.815945 +141.0701 2.514712 +155.0855 20.38089 +178.0778 8.179719 +179.0855 12.21606 +191.0856 41.494616 +192.0934 2.559341 +193.1012 6.007947 +204.0934 6.35723 +205.1012 21.197894 +207.1168 3.782939 +218.1091 21.422246 +231.1169 2.070568 +233.1325 100 +278.1896 49.330269 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +58.0651 3.570652 +72.0809 0.375394 +84.0808 13.67231 +85.0886 1.11 +91.0542 52.933088 +103.0543 0.65529 +105.0699 55.931571 +115.0542 0.793304 +117.0699 55.238723 +129.0699 7.870659 +141.0699 3.48754 +155.0855 20.775554 +178.0777 8.0133 +179.0855 10.502103 +191.0856 38.571661 +192.0933 2.025331 +193.1012 5.634564 +203.0851 1.465078 +204.0934 6.312605 +205.1012 19.669423 +207.1168 4.33896 +218.109 21.485125 +231.1171 1.820742 +233.1326 100 +278.1898 52.257357 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +56.0494 0.582657 +57.0572 0.752779 +65.0388 1.37851 +67.0542 5.23712 +68.0494 5.638697 +77.0386 18.588731 +79.054 1.065938 +81.0698 1.238421 +82.0651 28.852938 +83.0492 2.488356 +83.073 11.056141 +84.0808 1.378804 +91.0542 18.140082 +93.0331 0.785976 +93.0697 5.234728 +94.0651 4.227946 +95.0492 2.16762 +96.0807 4.219304 +100.0757 3.995134 +105.0335 100 +107.0731 1.286558 +108.0806 2.853834 +117.0572 0.873113 +119.0491 11.981357 +122.0963 9.753223 +124.1119 4.568746 +132.0806 1.941273 +135.0678 3.367458 +140.0703 1.550377 +150.0912 6.657933 +168.1018 27.328181 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +67.0543 1.720275 +68.0495 1.373577 +77.0386 5.12361 +79.0541 0.488324 +81.0699 0.954126 +82.0652 24.15172 +83.0491 0.981774 +83.073 4.390969 +84.0807 1.107186 +91.0542 10.831888 +93.0333 1.023744 +93.0699 5.151457 +94.065 2.150715 +95.0489 0.491957 +96.0808 3.450841 +100.0757 3.962259 +105.0336 81.757201 +107.0733 0.560095 +108.0807 3.000954 +109.0647 0.683952 +119.0492 12.037747 +122.0964 9.804524 +124.112 7.26911 +132.0807 1.900673 +135.0676 1.533619 +140.071 1.581014 +140.1068 0.512475 +150.0914 15.445275 +168.102 100 +272.1281 1.073715 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +91.0543 100 +119.0856 37.762714 +136.1122 16.345727 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +105.0322 0.356407 +168.1021 1.411904 +290.1388 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +121.0647 2.263876 +135.0803 0.343915 +147.0804 13.418293 +150.1272 0.273969 +159.0804 3.773986 +171.0803 1.291827 +173.096 2.63288 +199.1124 0.67171 +213.1275 20.894204 +215.1432 100 +229.1594 0.642991 +241.1587 2.25374 + +# SampleName = Bupropion +# InChI = InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 +# InChIKey = SNPPWIUOZRMYNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032124000028943556 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.115 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000001000000010000000100010000100000000010000000000010000001001000111110101010111111000000000000000000000000000 +57.0699 3.718273 +103.0542 0.366324 +130.0653 0.86874 +131.073 24.509757 +139.031 12.430466 +151.0183 0.214419 +166.042 100 +167.0259 44.209373 +184.0524 70.765634 +240.1147 0.518703 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +56.0494 0.892259 +57.0573 1.672857 +65.0386 3.471682 +67.0542 9.02376 +68.0495 9.728358 +70.065 0.740474 +77.0386 49.607684 +79.0542 1.70443 +81.0699 3.293704 +82.0652 34.703805 +83.0491 4.78315 +83.073 14.946424 +91.0542 26.323328 +93.0699 4.600385 +94.0652 4.486896 +95.0492 5.889747 +96.0807 2.915533 +100.0757 3.485559 +105.0335 100 +105.0447 13.188046 +107.073 1.833732 +108.0808 2.578455 +117.0573 0.995313 +119.0492 6.689655 +122.0964 5.526206 +124.1121 2.662684 +135.0678 3.285743 +140.0706 1.790434 +150.0914 1.987453 +168.1017 5.853603 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +234.1277 0.236667 +278.1905 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +67.0542 1.03664 +69.0698 1.708357 +81.0699 2.941767 +91.0541 4.081128 +93.0697 1.624691 +95.0858 2.091639 +117.0694 0.709056 +121.0647 22.454183 +132.0568 6.474283 +135.0804 8.749101 +141.0697 0.890431 +144.0567 4.468629 +145.0647 3.89187 +147.0804 100 +158.0724 4.518975 +159.0804 31.791711 +160.0875 1.119342 +161.0964 3.5918 +171.0804 95.994095 +172.0888 0.653172 +173.096 35.042536 +181.1007 3.086331 +182.1092 1.191912 +184.0879 1.362361 +185.0957 3.14838 +187.1117 0.935448 +198.1039 26.325341 +199.1115 6.488822 +200.1196 1.812284 +211.112 0.88469 +213.1274 96.089967 +215.1427 43.350756 +241.1586 1.471881 +272.2003 16.158411 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +161.0352 1.592081 +178.0779 3.299843 +180.0808 4.91996 +189.066 5.659334 +190.0656 4.218041 +191.0455 3.025383 +192.0811 19.447034 +193.0886 5.860703 +194.0966 14.766901 +205.0766 0.901231 +206.0845 3.082866 +206.1089 1.245687 +207.0917 50.310869 +208.1123 7.718114 +210.0915 22.394124 +218.0969 5.615843 +220.0997 6.178704 +233.1079 1.853552 +234.1153 4.630164 +235.0977 20.923911 +235.1231 61.404824 +261.1023 0.86131 +263.1293 100 +337.0956 1.73913 +338.106 17.940574 +349.1092 4.099811 +350.0921 9.269187 +352.1087 27.046543 +366.1142 0.885759 +367.1203 2.035012 +380.1399 12.579672 +395.1511 20.059455 +423.1568 12.50886 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9624 51.517528 +76.9702 27.171287 +78.9859 58.532381 +244.1251 97.94479 +268.1272 41.500196 +298.1357 100 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +132.0328 100 +133.0408 75.121014 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +118.0648 0.115109 +172.1113 0.312843 +186.1281 0.261454 +200.1432 1.54175 +201.1511 0.921729 +219.1042 0.161696 +234.1277 17.745842 +236.1433 0.146174 +248.1438 2.515986 +249.1515 100 +250.1593 0.88827 +263.1663 0.511609 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.167 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +191.0454 0.413872 +192.0809 2.128123 +193.0888 0.31662 +194.0966 0.777313 +206.1088 0.529889 +207.0766 0.495072 +207.0917 4.258806 +208.1119 1.319532 +210.0912 0.582268 +218.0967 0.406488 +220.1 0.908403 +234.1155 0.710217 +235.098 2.432709 +235.1231 4.826032 +263.1295 100 +338.1046 1.412042 +350.0913 0.381941 +352.1074 0.352559 +395.1509 1.061706 +413.1619 0.460285 +423.1567 43.561145 +441.1672 10.905306 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +53.0384 0.345256 +65.0385 1.041126 +67.0542 0.345843 +77.0386 21.597784 +79.0543 1.387882 +81.0699 1.309385 +89.0389 0.423714 +91.0542 53.704602 +93.0698 0.811304 +95.0492 2.415575 +102.0464 1.969341 +103.0543 61.253808 +105.0333 0.549394 +105.0448 6.490447 +105.0699 1.323074 +107.0491 0.434851 +108.057 0.379748 +115.054 0.534654 +117.0336 3.595514 +117.0704 0.368727 +121.0648 1.4774 +128.0618 0.399384 +131.0492 14.721155 +133.0647 0.454347 +135.0806 1.860187 +136.0519 0.973866 +139.0755 0.235986 +142.0783 0.278568 +145.0649 1.430425 +149.0597 2.734181 +159.044 100 +161.06 0.787028 +163.0394 0.718654 +165.0549 0.616662 +171.08 0.278344 +175.0759 0.657156 +177.0546 12.769718 +179.0703 3.93333 +195.0649 0.686103 +207.0652 3.793357 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +172.1121 0.200965 +186.1275 0.255032 +200.1434 1.417568 +201.1512 0.991442 +234.1279 19.45972 +235.1353 0.447251 +236.1436 0.195305 +237.1515 0.11767 +248.1435 2.649157 +249.1514 100 +250.1589 1.099531 +263.1667 0.701889 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +58.0651 0.391276 +70.0651 0.430612 +91.0542 1.610359 +103.0542 0.452095 +105.0698 1.246025 +115.0541 0.755486 +117.0696 0.436845 +118.065 0.898221 +124.1124 0.471313 +128.0619 0.272428 +129.0698 1.018884 +131.0852 0.288044 +143.0731 0.22026 +143.0852 0.266542 +144.0804 0.406579 +156.0806 0.523035 +157.0885 1.545907 +158.0963 4.778818 +170.0961 0.732098 +171.1042 2.996158 +172.112 4.847304 +178.078 0.474639 +184.1119 0.237532 +186.1277 38.543294 +192.0932 0.415771 +193.0885 0.522965 +193.1008 0.627241 +200.1433 4.242619 +201.1511 4.466681 +204.0931 0.189589 +205.101 0.44706 +206.0967 0.610638 +207.1042 4.605771 +208.1119 0.50783 +217.1019 0.287992 +218.0967 0.528153 +219.1041 6.7606 +220.1121 1.29436 +221.1201 0.477266 +232.1123 0.400107 +233.1199 1.010884 +234.1278 100 +235.1361 0.199431 +236.1443 0.203982 +248.1432 6.386055 +249.1511 9.649289 +262.1581 0.651318 +278.1914 6.749789 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +287.1289 100 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +58.0651 0.675512 +70.0651 1.321554 +91.0542 7.087001 +103.0542 2.558291 +105.0698 1.823094 +115.0542 4.935278 +117.0698 1.200115 +118.0651 2.359362 +124.1121 0.661228 +128.062 1.73919 +129.0698 2.727256 +131.0855 0.415717 +132.0807 0.791586 +143.0728 1.645766 +144.0807 1.281853 +156.0808 2.460241 +157.0886 17.371246 +158.0964 32.429016 +165.0697 0.799169 +170.0964 4.704383 +171.1042 6.968271 +172.112 6.39067 +178.0777 2.282871 +184.1119 0.324098 +186.1277 62.638979 +191.0854 1.48348 +192.0935 0.526162 +193.0887 1.005943 +193.1012 1.600172 +200.1434 4.785779 +201.1511 1.27434 +202.0773 0.471686 +203.0856 0.804653 +204.0931 0.917894 +205.1012 0.65789 +206.0964 4.304524 +207.1042 6.558858 +217.0888 0.309869 +217.1013 0.896105 +218.0964 6.059144 +219.1043 44.182574 +220.112 1.904511 +232.1122 1.990052 +233.1198 4.74296 +234.1278 100 +248.1433 5.661671 +249.1511 1.380613 +262.1588 0.863392 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.0542 1.308218 +125.0152 17.177792 +152.026 2.434236 +163.0309 1.915351 +165.01 0.341564 +179.0622 22.079829 +189.0466 1.864697 +207.0572 39.404819 +220.0887 30.007138 +238.0996 100 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.0543 4.712592 +115.0541 0.648099 +125.0153 100 +128.0622 1.626168 +129.07 1.341256 +130.0775 1.191235 +138.9941 0.915575 +141.0102 3.867741 +142.0773 0.28988 +143.0855 1.221686 +144.0933 2.763721 +149.0151 2.090345 +151.0309 8.507738 +152.0261 5.75439 +153.0697 2.563424 +154.0778 4.420931 +155.0602 1.123227 +156.0936 1.786999 +157.0887 0.952377 +163.0309 17.887268 +165.0101 4.784057 +165.0465 4.092006 +172.0877 0.629447 +177.0469 0.309648 +179.0622 18.178926 +185.1197 0.455341 +189.0466 5.062031 +191.0629 0.819219 +192.0577 0.587169 +207.0571 3.913508 +220.0888 9.890344 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.0542 0.965588 +125.0153 16.685496 +138.995 0.194707 +141.0098 0.170497 +151.0306 0.255234 +152.0261 1.893765 +154.0775 0.150456 +163.031 1.779669 +165.0102 0.466882 +179.0623 20.788701 +189.0467 2.162132 +207.0573 38.294697 +220.0889 29.975734 +238.0997 100 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.0543 2.349212 +89.0388 0.270341 +115.0543 2.032932 +116.062 2.798681 +125.0153 100 +127.054 0.433324 +128.062 4.904755 +129.0699 3.979058 +130.0779 2.85517 +137.0155 0.41022 +138.9946 0.782675 +141.0102 3.573497 +141.0703 0.290135 +142.0775 0.733724 +143.0855 1.088808 +144.0562 0.433162 +144.0934 2.733279 +149.0152 1.430549 +151.0309 7.63 +152.0262 4.896432 +152.0623 0.779271 +153.07 2.939743 +154.0778 4.604098 +155.0602 2.281942 +156.0937 1.126258 +157.0888 1.05568 +163.0309 10.207377 +165.0102 5.231632 +165.0466 2.259934 +172.0874 0.478897 +176.0381 0.274583 +179.062 1.995339 +189.0463 1.042662 +192.0574 0.246141 +207.0575 0.505089 +220.0893 0.918094 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +81.0701 0.250112 +109.0652 0.229884 +159.0441 0.569391 +195.0652 4.788913 +207.0652 100 +219.0649 0.275704 +223.0601 1.222778 +259.0959 0.260518 +261.1115 0.779821 +275.1278 36.286448 +285.1122 5.681461 +303.1228 54.94853 +321.1335 7.037087 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.0542 8.243579 +115.0538 0.35728 +125.0153 100 +138.9948 0.983175 +141.0101 3.131789 +144.0933 0.948096 +149.0152 0.839028 +151.0308 4.552969 +152.0261 8.257644 +153.0698 1.522846 +154.042 0.386216 +154.0777 2.104158 +157.0886 0.362975 +163.0309 18.191568 +165.0101 4.763228 +165.0465 3.481832 +177.0465 0.847713 +179.0623 72.152723 +185.1193 0.88745 +189.0465 12.835216 +191.0622 1.150785 +192.0572 0.394163 +207.0572 44.350706 +220.0887 52.347976 +238.0988 13.928336 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +125.0153 2.588674 +152.0262 3.495452 +163.031 0.217454 +165.0101 0.11247 +179.0623 6.392613 +189.0464 0.153137 +207.0574 29.760119 +220.089 100 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +144.0804 0.17884 +145.0881 0.154363 +147.0805 4.497835 +160.1122 100 +178.1227 2.15159 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +57.0335 3.497328 +77.0387 3.625751 +91.0543 15.496984 +105.0336 100 +105.0701 13.026961 +117.07 8.975765 +129.0699 3.387792 +131.0855 1.593479 +143.0857 2.405107 +145.0653 1.37673 +145.1007 0.956694 +147.0802 1.085025 +159.0795 1.309707 +159.117 12.786982 +167.0856 1.155952 +169.1006 1.480441 +187.1117 5.990293 +195.117 20.317545 +204.0931 0.958138 +205.1011 4.134138 +207.1166 3.205253 +218.1091 4.711916 +219.1169 30.489689 +223.112 43.580287 +236.12 2.224072 +247.1484 14.453744 +265.1589 67.634974 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +275.127 0.101739 +303.1227 100 +321.1333 2.925594 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +58.0651 0.199094 +119.0855 0.997027 +145.0886 2.681773 +147.0805 5.895129 +160.1122 100 +178.1228 44.404271 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +77.0385 0.223285 +79.0543 0.272533 +81.0699 1.609058 +91.0542 5.222576 +95.0493 0.213633 +103.0542 3.418051 +109.0646 0.327235 +131.0491 1.970329 +135.0805 1.696823 +139.0751 0.257497 +149.0598 0.867529 +159.0439 70.467036 +161.0591 0.50646 +175.075 1.104288 +177.0545 12.174704 +179.0703 2.159429 +193.0499 0.303771 +195.0652 4.007748 +207.0652 100 +215.1062 1.269092 +219.0656 0.554261 +221.0818 0.509515 +223.0606 0.62695 +239.1059 0.586969 +257.1166 0.301303 +261.1118 0.443849 +270.0892 0.717078 +275.1283 0.299509 +285.1126 0.624993 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +105.0331 0.330063 +265.1585 19.017682 +310.217 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +79.054 0.12341 +81.0699 0.723259 +91.0541 0.308252 +97.0644 0.111633 +103.054 0.116755 +109.0648 0.405695 +131.0488 0.111434 +135.0808 0.306378 +159.0439 5.959141 +175.0752 0.337982 +177.0546 1.205166 +179.0704 0.172949 +195.0652 3.865195 +207.0651 100 +215.1067 0.433454 +219.065 0.501735 +221.0815 0.30136 +223.0603 0.751985 +233.0805 0.145854 +239.1061 0.285359 +241.1234 0.112869 +247.0971 0.283201 +259.0961 0.497716 +261.112 0.856157 +275.1277 3.500949 +285.1122 2.676248 +303.1231 1.155532 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +57.0334 0.532261 +77.0386 0.241549 +91.0541 0.390951 +105.0334 5.536883 +105.0699 0.729969 +117.0698 0.278113 +159.1168 1.641699 +187.1118 0.966801 +195.1167 0.978248 +207.1163 0.160845 +218.108 0.17193 +219.1167 1.803799 +223.1117 4.135104 +247.1481 3.430735 +265.1589 100 +310.2171 12.631907 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +91.0543 47.888701 +104.0621 0.217801 +119.0857 100 +150.1279 93.076167 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +91.0542 8.494739 +119.0856 13.902975 +150.1278 100 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +57.0335 2.850625 +77.0386 3.250167 +91.0542 14.667158 +105.0335 100 +105.0699 14.01986 +115.0546 0.515709 +117.0699 8.992242 +129.0699 4.183163 +131.0854 1.766646 +135.0803 1.712066 +143.0855 2.267552 +145.0649 1.618065 +145.1012 1.219651 +147.0806 1.629178 +159.0801 1.987561 +159.1168 13.623108 +161.0964 0.582992 +167.0856 1.891652 +169.1014 1.462576 +178.0775 0.5994 +179.0859 0.875456 +187.1118 6.523405 +191.0852 1.259981 +195.0809 1.014199 +195.1168 19.772106 +204.093 0.807517 +205.1011 4.483476 +207.1169 3.222304 +218.1091 4.685567 +219.1169 30.067561 +223.1117 44.669852 +224.1197 1.053321 +232.1247 1.700464 +236.1196 2.37341 +247.148 14.016628 +265.1589 69.173832 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.065 0.208503 +65.0385 0.146435 +91.0543 72.05897 +119.0856 28.773558 +150.1278 100 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +91.0543 47.987159 +104.0619 0.115012 +117.0697 0.108154 +119.0856 100 +150.1278 74.820232 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +57.0335 1.974496 +77.0387 4.205063 +91.0542 22.253838 +105.0335 100 +105.0699 11.337302 +115.0545 1.066141 +117.0698 15.63873 +129.0699 5.760665 +131.0849 1.781509 +143.0855 1.607334 +145.0646 2.587327 +145.1009 0.747837 +147.0805 1.107199 +159.079 0.833899 +159.1169 3.397904 +167.0853 5.114837 +169.1013 1.12554 +191.0857 1.33707 +194.0725 2.230428 +195.08 1.048906 +195.1168 9.75799 +203.0846 0.956544 +204.093 7.513827 +205.1013 4.254776 +217.101 1.386971 +218.1087 6.923751 +219.1167 14.733057 +223.1114 6.93144 +224.1193 1.308899 +232.1246 1.559663 +236.1202 2.160601 +247.1469 0.745271 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +557.2469 100 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.065 0.210515 +91.0543 71.945473 +119.0855 28.237446 +150.1279 100 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +53.0385 1.028654 +57.0335 1.074197 +77.0386 46.04662 +79.0543 1.772016 +91.0542 44.906818 +95.0491 4.908897 +103.0542 3.271948 +105.0335 100 +105.0447 12.288564 +105.0699 13.457157 +107.0491 0.840987 +115.0542 11.179264 +117.0699 22.753689 +128.062 4.812887 +129.0699 7.721066 +131.0855 1.874725 +141.0699 3.139293 +145.0647 1.960311 +152.0619 2.88719 +154.0778 0.562935 +155.0603 2.648362 +158.0727 0.6476 +159.0804 0.497981 +165.0699 5.886412 +166.0777 2.896709 +167.0855 9.449876 +178.0777 3.719907 +179.0856 1.32779 +190.0775 1.289333 +191.0854 2.713112 +192.0933 0.796927 +194.0726 10.333937 +202.0778 4.694127 +203.0855 11.250472 +204.0933 15.973317 +205.1011 1.210191 +217.1011 9.119918 +218.1088 2.592751 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009724000022970358 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0689 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +55.0541 27.515837 +83.0855 100 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +53.0385 1.81368 +55.0542 24.989806 +80.0495 1.968005 +91.0542 2.685596 +115.0542 4.932812 +118.0651 5.59948 +128.062 3.856836 +129.0698 6.027347 +141.0699 4.931166 +145.0647 4.335901 +146.06 2.87576 +147.0441 2.795946 +147.0678 2.9393 +148.0756 1.381425 +152.0621 3.861865 +153.0698 8.297602 +155.0852 2.673254 +156.0807 1.779579 +157.0647 6.822832 +160.0757 3.048918 +161.0596 17.086976 +165.0698 6.475967 +167.0729 2.916535 +167.0854 4.594815 +168.0806 2.249684 +169.0648 3.635315 +171.044 3.431347 +171.0806 3.044621 +173.0596 5.122244 +174.0551 1.376671 +179.0855 2.889565 +180.0807 1.614375 +181.0648 7.829234 +182.0965 4.897705 +183.0802 2.753251 +184.0519 1.832057 +184.0756 11.864714 +185.0596 10.402743 +185.0836 3.035113 +194.0967 1.310388 +195.0802 2.209366 +196.0755 4.975964 +197.0592 2.889656 +198.0673 2.20964 +198.0911 4.252705 +199.0753 7.130476 +200.0704 3.598105 +200.1069 2.297773 +210.0912 5.376495 +211.0628 10.464455 +211.0753 7.164394 +212.0705 100 +213.0784 11.646026 +213.0906 1.753432 +214.0865 1.897151 +226.0863 17.089901 +227.0704 1.991044 +228.1019 6.720345 +238.1224 2.296311 +240.1017 3.158719 +252.1015 3.151313 +266.1172 2.339097 +267.125 5.355651 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +55.0542 1.570116 +56.0494 0.30577 +148.0756 0.474331 +161.0595 0.585247 +173.06 0.39547 +181.0649 0.354847 +185.0595 0.317083 +199.0759 0.680603 +201.1152 0.699264 +209.0963 0.307558 +210.0906 0.434138 +211.0752 0.601742 +213.0793 0.284102 +213.0908 0.421722 +215.0701 0.475214 +225.0906 0.422595 +226.0862 0.496745 +227.0705 2.575182 +227.1064 0.704678 +228.1018 2.255124 +240.1011 0.334913 +252.102 0.528044 +253.1222 0.296897 +254.1175 0.673338 +264.1015 0.430953 +264.1381 0.334745 +267.1253 15.753626 +269.1051 0.457121 +270.1123 19.374487 +282.1127 3.124084 +282.1487 11.0073 +296.1654 0.887537 +306.1478 0.725337 +324.1594 100 +342.1696 17.679914 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +227.0705 0.179379 +267.1251 0.335096 +269.1171 0.111489 +270.1124 1.394821 +282.1122 0.453773 +282.1491 0.11022 +306.1499 0.100763 +324.1594 100 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035192000041206484 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.0538 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +63.9625 2.552961 +78.9858 3.154294 +95.0302 1.901778 +184.0377 3.008268 +185.0333 100 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.0542 1.444116 +77.0386 0.768556 +89.0386 1.518154 +90.0464 0.175433 +98.9997 0.609277 +105.0449 0.211462 +113.0152 0.387913 +115.0542 4.393408 +116.0621 6.804117 +125.0153 100 +127.0542 0.368786 +128.0621 8.022326 +129.0699 6.585487 +130.0777 3.723004 +137.0152 0.407764 +138.9946 0.634523 +139.0058 0.508841 +139.0309 0.365488 +141.0102 2.843784 +141.0699 0.912295 +142.0777 0.530128 +143.0605 0.47849 +143.0855 0.448327 +144.0569 0.573912 +144.0934 1.149494 +145.0647 0.25485 +149.0152 1.549595 +150.0231 0.495357 +151.0309 3.655615 +152.0261 3.090161 +152.0621 1.41336 +153.0699 3.187567 +154.0777 3.586442 +155.0604 3.032792 +155.0854 0.18044 +156.0934 0.510602 +157.0886 0.820979 +162.023 0.285357 +163.0309 4.15343 +165.0102 4.60884 +165.0466 0.654679 +176.0389 0.16155 +179.0627 0.324889 +184.1119 0.165315 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +57.0335 2.135788 +77.0386 5.236133 +91.0543 23.015506 +95.0493 0.424259 +105.0336 100 +105.0699 10.991862 +107.049 0.476662 +115.0542 0.87711 +117.07 17.256963 +129.0699 5.751048 +131.0855 1.752201 +135.0806 0.978934 +141.0701 0.45884 +143.0855 1.607777 +145.0648 2.601141 +145.101 0.544815 +147.0802 1.303236 +159.0804 1.711829 +159.1168 4.257534 +167.0855 5.242666 +169.1009 1.162512 +178.0779 0.841918 +179.0857 1.098873 +187.1118 0.827768 +191.0854 1.221946 +194.0728 2.16871 +195.0808 1.469924 +195.1168 9.568207 +203.0859 1.365902 +204.0934 8.245871 +205.1013 4.379553 +207.1164 0.634338 +217.1009 1.005593 +218.109 8.908378 +219.1169 16.011126 +223.1118 6.928664 +224.1196 0.967097 +232.1247 2.017982 +236.12 2.531027 +247.1475 1.089492 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.0542 2.355611 +77.0385 0.222907 +89.0385 0.496844 +113.0153 0.300618 +115.0542 2.264715 +116.062 2.551367 +125.0153 100 +127.0541 0.302343 +128.062 5.092025 +129.0698 3.473766 +130.0777 2.742302 +138.9944 0.952938 +139.0054 0.238834 +139.0307 0.236543 +141.0102 3.377551 +141.0701 0.583647 +142.0778 0.488398 +143.0607 0.436553 +143.0855 0.9832 +144.0567 0.259738 +144.0933 3.034955 +145.0657 0.149321 +149.0152 1.59622 +150.0233 0.423946 +151.0309 7.48128 +152.0261 5.305217 +152.062 0.583375 +153.0699 3.414389 +154.0417 0.503492 +154.0776 5.130838 +155.0604 2.350918 +155.0854 0.399335 +156.0933 1.618964 +157.0885 1.034994 +163.0309 9.941858 +165.0102 4.999004 +165.0466 2.142017 +172.0884 0.425577 +179.0622 2.669378 +184.1123 0.294308 +189.0467 0.971499 +207.0567 0.406911 +220.0889 0.950009 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +272.107 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +179.0347 3.758604 +191.0349 8.871364 +192.0424 2.169409 +207.0661 5.247582 +243.1024 4.731775 +275.1289 29.444304 +287.0924 10.520111 +319.1187 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +58.0654 0.43445 +79.0546 0.515895 +81.0699 1.140952 +91.0543 0.910763 +93.0697 0.458798 +121.0648 10.303995 +132.0568 1.929207 +135.0803 2.573629 +144.0564 0.847118 +145.0646 0.958185 +147.0805 52.049847 +159.0804 16.094129 +161.0963 1.634764 +171.0804 16.458668 +173.096 15.561597 +185.0964 0.56574 +187.1126 0.756223 +198.1038 4.543587 +199.1119 3.770068 +213.1275 81.473467 +215.143 82.169875 +241.1582 2.82357 +272.2008 100 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +58.065 0.222742 +115.0497 0.119982 +119.0854 0.791419 +145.0886 2.554792 +147.0805 6.157508 +160.1123 100 +178.1229 45.012753 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +53.0386 0.472508 +65.0386 0.61598 +67.0542 0.377078 +77.0386 20.819927 +79.0543 1.518891 +81.0699 1.233814 +89.0386 0.224679 +91.0542 53.575106 +93.0699 0.806008 +95.0491 1.737443 +102.0465 1.414657 +103.0543 60.340291 +105.0334 0.523484 +105.0447 6.712669 +105.0698 0.980027 +107.0492 0.404173 +108.0571 0.298557 +115.0544 0.470833 +117.0335 3.369989 +117.07 0.2681 +119.0857 0.32346 +121.0647 1.13844 +128.062 0.291272 +131.0491 13.746831 +133.0647 0.451371 +135.0805 1.382626 +136.052 0.938844 +139.0752 0.27778 +142.0777 0.314499 +145.0648 1.386955 +147.0439 0.310587 +149.0597 2.142741 +159.044 100 +161.0597 0.557235 +163.0392 0.598216 +171.0809 0.190962 +173.0605 0.282232 +175.0753 0.482739 +177.0546 10.284436 +179.0702 3.431016 +195.0646 0.420341 +207.0651 3.430566 +215.1059 0.195999 +241.0857 0.48184 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009724000022970358 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0689 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +55.054 12.374387 +83.0855 100 +107.0702 26.295011 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +324.1596 0.315383 +342.1701 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +121.0648 0.602748 +132.0569 0.152388 +147.0803 3.526607 +159.0802 1.134488 +171.0805 0.490292 +173.096 0.664911 +199.1114 0.325033 +213.1273 7.9111 +215.1431 19.731256 +241.1583 0.585195 +257.1782 0.154161 +272.201 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +275.1287 1.572538 +319.1186 100 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +58.0652 0.774935 +77.0386 0.192327 +79.0544 0.219637 +91.0543 4.242855 +93.0699 0.695417 +103.0543 0.386452 +104.0622 0.305693 +105.0698 0.185467 +115.0541 0.157041 +116.062 0.463393 +117.0699 2.769239 +119.0856 20.828986 +128.062 0.263235 +129.0698 0.711019 +130.0652 2.397707 +131.0728 0.278446 +131.0857 0.480084 +144.0809 22.055537 +145.0887 100 +147.0804 0.413865 +158.0965 0.724538 +159.1043 0.616657 +160.1121 21.290893 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +58.0651 1.355218 +77.0386 0.6046 +79.0542 0.629131 +91.0543 15.400522 +93.0699 1.624338 +103.0542 2.190326 +104.0621 1.607768 +105.0699 0.728272 +115.0543 1.04776 +116.0621 1.01851 +117.0699 7.654728 +119.0492 1.354251 +119.0856 24.617748 +128.0622 0.56354 +129.0699 0.754566 +130.0652 8.002044 +131.0603 0.347275 +131.073 0.268919 +131.0855 0.433382 +142.0658 0.140154 +144.0809 77.350455 +145.0886 100 +147.081 0.171416 +158.0963 1.139015 +159.1042 0.417276 +160.1121 5.960452 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +58.0652 0.763064 +91.0543 1.205574 +117.0701 0.722537 +119.0856 17.474397 +129.0701 0.513765 +130.065 0.613951 +131.0859 0.438035 +144.0809 4.881507 +145.0888 100 +147.0805 3.463875 +158.097 0.593519 +159.1048 0.483452 +160.1123 75.738469 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +65.0386 0.525134 +79.0542 0.109499 +91.0543 100 +119.0857 0.264 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +119.049 0.143974 +119.0852 0.184182 +142.0648 0.118985 +144.081 0.313759 +147.0804 1.465647 +158.0968 0.15518 +160.1122 37.982844 +178.1228 100 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +147.0806 4.88653 +160.1123 100 +178.1225 6.027757 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +53.0385 3.717349 +55.0542 33.927131 +80.0495 3.707726 +82.065 1.740067 +91.0542 2.12145 +118.065 2.711266 +134.0968 1.973673 +137.0598 2.089145 +146.0601 3.814005 +147.0439 6.824604 +147.0678 6.57201 +148.0756 5.809329 +153.0698 6.359882 +155.0858 2.670714 +157.0647 6.360827 +160.0756 6.144661 +161.0598 21.406693 +165.0697 4.735115 +167.0852 5.522368 +169.0643 2.875367 +171.0802 4.119867 +173.0597 12.30599 +174.055 2.481354 +179.0857 2.484189 +181.0648 9.237053 +181.101 2.89719 +182.097 5.249325 +183.0801 5.326994 +184.0517 2.30282 +184.0758 7.332199 +185.0595 10.16435 +187.0754 4.219101 +195.0803 6.019051 +196.0756 2.313817 +198.0676 3.519827 +198.0911 7.119126 +199.0755 12.098158 +200.0704 5.913288 +200.1071 8.074345 +201.0916 3.906107 +207.08 3.16903 +210.0914 10.489114 +211.0753 11.602849 +212.0706 100 +213.0784 13.478664 +213.0911 6.258414 +225.0913 2.409614 +226.0862 25.379643 +227.0706 7.019549 +227.0939 4.35124 +228.1019 39.420717 +238.1226 5.222605 +239.1307 2.873992 +240.1017 13.015488 +241.1105 2.021529 +242.1175 4.765014 +252.1019 8.793552 +254.1179 4.719822 +266.1171 3.095485 +267.1252 55.097382 +270.1123 17.606264 +282.1488 7.513654 +324.1594 3.565706 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +227.07 0.142744 +267.1247 0.249744 +269.1178 0.134003 +270.1121 1.497514 +282.1132 0.453647 +282.1493 0.23087 +324.1596 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +171.0806 0.108761 +213.1269 0.172204 +215.1429 0.732647 +272.2008 100 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +58.0649 0.379526 +70.0651 0.729142 +91.0541 2.193776 +98.0966 0.527812 +103.0546 0.240855 +105.0698 1.257334 +115.0545 0.528536 +117.0697 0.487998 +118.0651 0.715201 +128.0622 0.300526 +129.0699 1.307725 +143.0849 0.297588 +144.0811 0.34386 +157.0887 1.354885 +158.0964 4.384532 +165.0703 0.210591 +170.0962 0.666338 +171.1042 3.075452 +172.1121 4.360959 +178.0778 0.291215 +186.1277 37.91912 +191.0856 0.302899 +200.1433 4.50449 +201.1513 4.643971 +203.0861 0.321708 +206.0967 0.824008 +207.1043 4.513657 +208.1112 0.4924 +219.1041 6.74273 +220.1121 0.964773 +221.1199 0.32869 +232.111 0.320087 +233.1198 1.548749 +234.1278 100 +235.1353 0.277843 +248.1433 6.010963 +249.1511 9.067643 +262.1591 0.524543 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +179.035 3.971546 +191.0346 7.384223 +192.0434 2.000757 +199.113 0.946148 +207.0662 5.559354 +243.1019 4.283332 +245.0814 1.221123 +275.1286 31.502168 +287.0918 10.802348 +319.1183 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +171.0804 0.215884 +272.2008 100 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +132.0331 100 +133.0409 88.326658 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +58.0651 0.734376 +70.065 0.988506 +91.0542 8.040422 +103.0543 2.559484 +105.07 2.024695 +115.0543 4.518387 +117.0698 1.460211 +118.0652 3.140556 +124.1122 1.111726 +128.062 2.176211 +129.0699 4.040446 +132.0805 0.939598 +143.073 2.093265 +144.0814 1.521225 +156.081 2.424327 +157.0886 18.130944 +158.0964 34.728993 +165.0697 1.151992 +170.0965 6.120164 +171.1043 7.397455 +172.1121 7.69869 +178.0779 3.343631 +186.1278 66.243799 +191.0854 2.413671 +200.1434 5.386414 +202.0783 1.589296 +203.0853 1.379619 +206.0963 4.318794 +207.1043 8.705409 +218.0967 6.999268 +219.1043 46.495958 +220.112 2.67616 +232.1124 2.724242 +233.1197 5.834107 +234.1277 100 +248.1434 6.293716 +249.1513 1.709613 +262.1597 1.035126 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +58.0651 0.403477 +91.0542 0.892729 +98.0963 0.535946 +105.0699 0.687976 +118.065 0.329358 +129.07 1.007355 +143.0855 0.436164 +158.0963 0.506191 +171.1044 0.961593 +172.1121 2.833126 +186.1277 16.918663 +200.1433 6.690393 +201.1512 9.858955 +207.1048 2.347524 +208.1118 0.669752 +219.1039 0.515269 +220.1112 0.593478 +221.1203 0.456111 +233.121 0.713616 +234.1278 100 +236.1436 0.966397 +248.1434 6.416992 +249.1512 52.802377 +278.1906 66.564048 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +121.0648 1.817461 +132.0564 0.110256 +135.0804 0.429924 +147.0804 14.854612 +159.0804 3.7721 +171.0804 1.677253 +173.096 2.669333 +187.1117 0.164714 +199.1117 0.707776 +213.1275 21.26905 +215.1431 100 +229.1585 0.49584 +241.1585 1.988775 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03916399998615816 +# MSLevel = MS2 +# IonizedPrecursorMass = 482.1756 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +133.0449 17.983309 +148.0564 3.909656 +149.1071 5.684297 +174.0717 5.478549 +189.0822 31.510458 +200.0869 2.261256 +201.0818 7.37493 +202.1031 4.42662 +203.0979 7.4699 +214.1024 2.75318 +215.1099 4.533821 +216.0934 8.036598 +216.1173 3.731142 +217.101 11.990219 +227.0976 3.156365 +228.0929 3.79207 +230.1086 13.958144 +242.1088 15.373564 +243.1165 12.277204 +244.1128 6.567174 +244.1251 5.478665 +254.1081 6.978899 +255.1164 11.178424 +256.1244 35.750717 +257.1323 13.521379 +258.1399 100 +268.1241 6.777768 +270.1401 44.351245 +272.1557 39.608446 +282.1401 19.528663 +300.1506 53.675984 +314.1659 3.760683 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +186.1277 0.340521 +200.1432 0.804174 +201.1511 1.316316 +234.1276 6.018395 +236.1426 0.22923 +248.1436 0.6094 +249.1513 16.837138 +250.1588 0.146508 +278.1907 100 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +53.0386 0.588891 +57.0334 1.839705 +77.0386 13.679571 +79.0542 0.786108 +91.0542 29.861037 +95.0492 1.207695 +103.0544 0.820251 +105.0335 100 +105.0699 10.626376 +107.0491 0.75586 +115.0543 2.842017 +117.0699 19.657912 +128.062 1.776686 +129.0698 6.122154 +131.0855 1.959825 +141.0698 1.375124 +143.0852 0.6204 +145.0649 2.646079 +145.1015 0.747819 +155.0603 1.262096 +165.0697 1.176248 +166.0776 1.026662 +167.0855 8.028012 +178.0776 1.508093 +179.0857 1.270606 +190.0777 0.858996 +191.0856 1.484575 +194.0726 3.915648 +195.117 1.371694 +202.078 0.675987 +203.0854 5.370833 +204.0934 15.560431 +205.1014 3.010605 +217.1012 5.512777 +218.1088 6.185486 +219.1167 2.99354 +221.0967 0.892169 +232.1253 0.952737 +236.1194 0.696906 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +67.0543 0.930371 +69.0699 1.688608 +77.0386 0.555448 +79.0541 0.848107 +81.0697 1.524796 +91.0542 8.174088 +105.0698 1.61748 +107.0492 1.08959 +115.0541 2.048773 +116.062 0.86453 +117.0698 1.895012 +119.0854 1.960338 +121.0648 13.701666 +128.062 4.058114 +129.0697 1.488848 +131.0489 0.744651 +132.0572 4.985236 +135.0805 5.05222 +141.0699 3.429688 +142.0784 0.655626 +143.0858 0.629894 +144.0569 6.332678 +145.0647 3.631523 +146.0723 1.019402 +147.0804 44.440799 +153.0695 1.085427 +154.0779 0.82008 +155.0602 1.039189 +155.0851 1.115225 +156.0568 3.019938 +157.0647 1.350801 +158.0726 7.218442 +159.0804 15.340353 +160.0879 0.73609 +161.0962 2.16427 +165.0696 0.980926 +166.0776 1.86707 +170.0725 3.435788 +171.0805 100 +172.0883 1.342047 +173.096 14.548311 +181.101 2.373165 +182.1093 1.24861 +183.0807 1.613913 +184.0881 1.609062 +185.0962 2.891864 +187.1113 0.640356 +197.0953 0.894366 +198.1039 19.188045 +199.1117 1.70566 +200.1199 0.65948 +209.1073 1.236826 +213.1272 19.813234 +215.1439 4.322294 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02443999994738988 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.2457 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +59.0138 9.025111 +92.0502 16.341295 +262.1039 100 +278.1345 9.271823 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.999999312829459E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.2296 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +287.1303 100 +303.1615 41.676605 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +55.0542 22.154355 +56.0495 1.321818 +80.0495 1.531703 +82.0653 2.079334 +134.0962 3.003965 +137.0597 1.241913 +146.0601 2.72265 +147.0444 1.654545 +147.0678 3.692504 +148.0757 4.618753 +153.0696 2.09372 +157.0646 1.796903 +160.0757 3.252158 +161.0598 12.107086 +171.0805 1.635196 +173.0598 9.575083 +174.0551 1.802089 +181.0648 6.346401 +181.1015 1.289644 +185.0597 4.718454 +187.0749 2.021955 +195.0805 3.104112 +197.0598 2.123552 +199.0753 8.961543 +200.1071 4.235952 +201.0916 2.007904 +201.1147 2.435313 +207.0808 1.360182 +209.0965 1.366818 +210.0914 7.031426 +211.0753 9.012565 +212.0705 21.2295 +213.0786 5.98005 +213.0911 4.960624 +214.0864 3.001289 +215.0703 2.787222 +225.0913 3.63284 +226.0862 15.521676 +227.0703 6.476714 +227.1057 1.874188 +228.1019 40.145916 +238.1233 1.673058 +239.1311 2.403083 +240.102 7.660412 +241.0861 3.444088 +241.1095 4.568958 +242.1175 3.622524 +252.1019 6.369374 +253.1211 1.640549 +254.1176 6.885723 +264.1027 1.126654 +264.1381 1.682426 +266.1182 2.580459 +267.1254 100 +269.1045 2.344143 +270.1123 74.403899 +282.1131 6.476436 +282.1487 50.074971 +296.1641 3.795439 +324.1592 82.917569 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +58.065 0.353664 +91.0542 0.916825 +105.0698 0.874756 +118.065 0.364394 +129.0698 0.85856 +143.0856 0.281799 +171.1043 0.767931 +172.1119 3.003478 +186.1276 18.155184 +200.1432 6.404719 +201.151 9.810708 +207.1042 2.618666 +208.1122 0.342161 +217.088 0.307163 +221.1198 0.38527 +233.1205 0.457894 +234.1277 100 +235.1351 0.576423 +236.1431 0.935262 +237.1511 0.332477 +248.1432 5.899859 +249.1511 53.685383 +250.1591 0.447318 +262.1585 0.98484 +263.1667 0.426704 +278.19 63.477352 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +172.1114 0.125706 +186.1274 0.480828 +200.1434 0.969876 +201.1511 1.617131 +207.1043 0.166063 +234.1277 6.757112 +236.143 0.156504 +248.1433 0.496587 +249.1512 17.487004 +263.166 0.192667 +278.1904 100 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +261.1148 0.173193 +498.2352 0.69794 +515.2444 100 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +192.0679 0.248645 +327.1375 100 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +125.0151 3.051365 +152.0261 3.327284 +179.0622 6.204436 +185.1196 0.199965 +189.0462 0.185327 +207.0571 28.045238 +220.0888 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +121.0649 0.735154 +147.0804 3.493586 +159.0805 1.205658 +171.0796 0.542045 +199.1116 0.218479 +213.1273 8.154306 +215.1428 19.631458 +241.159 0.664115 +272.2009 100 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +65.0386 0.391829 +91.0543 100 +119.0854 0.740697 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +67.0542 0.968937 +69.0699 1.642688 +77.0385 0.450915 +79.0541 0.639181 +81.0699 1.410179 +91.0542 7.961229 +93.0698 0.435389 +95.0855 0.831056 +105.0698 0.909291 +107.0491 1.234732 +107.0854 0.308693 +115.0542 1.576369 +116.062 0.559255 +117.0699 1.891138 +119.0854 1.29709 +121.0647 13.605993 +128.0619 3.899305 +129.0698 1.041406 +131.0492 0.673737 +132.0569 4.334913 +135.0804 5.151617 +141.0698 3.303285 +142.0776 0.521571 +143.0854 1.174775 +144.0569 6.070314 +145.0647 2.654645 +146.0724 0.965152 +147.0804 47.389619 +153.0699 0.931182 +154.0776 1.087266 +155.0602 0.796688 +155.0854 0.364444 +156.0569 2.556982 +157.0647 1.374786 +158.0725 8.119766 +159.0804 15.580084 +160.0882 0.795834 +161.096 2.598635 +165.0698 1.170854 +166.0776 1.784117 +170.0725 3.332891 +171.0804 100 +172.0882 1.265026 +173.096 16.836857 +174.1039 0.310388 +181.101 2.453868 +182.1088 1.517293 +183.0803 1.317715 +184.0881 1.46887 +185.0959 2.618468 +187.1117 0.792184 +197.096 0.844309 +198.1038 17.873711 +199.1115 1.540963 +200.1196 0.608094 +209.1072 1.003231 +211.1114 0.480662 +213.1273 19.833385 +215.1429 3.712633 +272.1999 0.606197 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +91.0542 8.374311 +119.0856 13.897929 +150.1278 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +158.0368 49.770723 +163.04 20.924738 +173.0605 59.480077 +191.0349 100 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +53.0386 1.997822 +57.0334 1.145771 +77.0386 43.059931 +79.0541 2.019351 +91.0542 46.74391 +95.0491 5.303577 +103.0543 3.61964 +105.0335 100 +105.0447 14.090867 +105.0699 15.199697 +107.0496 1.160341 +115.0542 10.337313 +117.0698 22.669308 +128.062 5.859528 +129.0699 7.462023 +131.0861 1.785475 +141.0699 3.369654 +145.0647 2.068182 +152.0622 3.019133 +154.0772 1.044569 +155.0603 3.518897 +165.0695 7.322505 +166.0775 3.041397 +167.0854 8.984739 +178.077 3.203239 +179.0864 1.609367 +190.077 1.429356 +191.0855 3.205781 +194.0725 9.132897 +202.0777 4.298712 +203.0855 13.596066 +204.0933 15.571789 +205.1017 1.537301 +217.101 10.154967 +218.1082 3.48271 +219.1173 1.294338 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.0543 7.652711 +125.0153 100 +138.9945 1.021513 +141.0101 3.103881 +143.0859 0.738953 +144.0932 0.685831 +149.0152 0.679377 +151.0309 5.272028 +152.026 7.576986 +153.0699 1.633437 +154.0778 2.325473 +156.0927 0.50771 +163.0309 19.561047 +165.01 4.546136 +165.0464 3.708225 +179.0622 74.916074 +185.1206 1.147834 +189.0465 13.807613 +191.0616 0.983139 +207.057 44.670795 +220.0886 52.225322 +238.0997 18.916435 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +120.9953 7.147032 +123.0353 86.871102 +142.9959 10.530234 +158.9911 100 +161.0066 6.381183 +165.046 3.305683 +167.0412 8.548127 +187.0478 83.517774 +217.0326 27.510592 + +# SampleName = Rosuvastatin +# InChI = InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1 +# InChIKey = BPRHUIZQVSMCRT-DLBZAZTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008836000006340328 +# MSLevel = MS2 +# IonizedPrecursorMass = 480.161 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000001000000001010100101110011100000110110011000001110101100111001010110000100001001111111000111111110111101110111010111111111111000000000000000000000000000 +63.9625 100 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +95.0291 1.387004 +110.0623 0.79142 +113.0396 2.675011 +120.9953 5.970767 +123.0352 95.599851 +139.0064 1.060709 +142.9961 10.222274 +158.991 100 +161.0066 3.78414 +165.0459 2.75502 +167.0415 7.188154 +185.0521 7.673154 +187.0476 83.393974 +217.0328 26.046522 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +272.201 100 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +125.0149 1.00881 +179.062 0.524505 +207.0572 2.07489 +220.0886 2.372519 +238.0995 100 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +247.1481 0.143824 +265.1588 100 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.0542 1.839233 +77.0386 0.894703 +89.0387 1.274463 +90.0463 0.229151 +99 0.628686 +105.0445 0.337368 +113.0153 0.431576 +115.0542 5.191457 +116.062 7.745636 +125.0153 100 +127.0542 0.342457 +128.062 7.876234 +129.0698 6.87709 +130.0777 3.633457 +137.0151 0.567096 +138.9946 0.907976 +139.0054 0.795823 +139.0304 0.352342 +141.0101 3.09162 +141.0699 1.007462 +142.078 0.553802 +143.0602 0.646577 +143.0852 0.597765 +144.0558 0.622702 +144.0936 1.426977 +149.0153 1.66434 +151.0308 4.224939 +152.0262 3.569548 +152.0618 1.412315 +153.0697 3.266508 +154.0777 3.585649 +155.0604 2.917423 +155.0862 0.434545 +156.0935 0.493152 +157.0886 1.00713 +162.0223 0.2856 +163.0309 4.71544 +165.0102 4.739649 +165.0462 0.730427 +179.062 0.248898 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +265.1588 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +207.0649 6.487663 +275.1275 4.460636 +285.1117 0.735891 +303.1227 100 +321.1332 44.773829 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.0542 4.120726 +113.0152 0.308749 +115.0544 0.609227 +116.0621 0.453748 +125.0153 100 +128.0621 1.855972 +129.0698 1.377607 +130.0777 0.998945 +138.9945 1.011505 +139.0316 0.21405 +141.0102 3.237069 +142.0775 0.39699 +143.0855 1.514245 +144.0934 2.894131 +149.0153 1.584019 +151.031 8.17801 +152.0261 6.099395 +153.0699 2.702249 +154.0419 0.431553 +154.0777 4.301125 +155.0604 1.118847 +155.0853 0.306491 +156.0934 1.532453 +157.0887 0.797758 +163.0309 15.908204 +165.0102 4.364553 +165.0466 3.12207 +172.0885 0.515401 +177.0469 0.494468 +179.0622 17.108496 +184.1119 0.229469 +185.1199 0.363972 +189.0466 4.597859 +191.0622 0.782053 +192.0572 0.57563 +207.0573 3.812015 +220.0887 9.086756 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +188.0681 2.237346 +229.094 0.278342 +231.1106 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +79.9574 100 +80.9652 15.036138 +116.0715 1.992686 +138.0232 4.655812 +180.0337 66.777187 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +163.0639 37.649222 +190.1237 100 +218.1193 91.390002 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +117.07 76.333192 +121.0646 58.403705 +147.0804 100 +197.0956 62.49125 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +123.0113 0.203414 +140.0375 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +109.0168 25.938583 +111.0195 29.061466 +116.0505 42.912137 +118.0662 100 +126.1292 34.899685 +197.1305 17.344764 +200.0719 95.082933 +285.1619 17.438058 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +58.0651 1.610381 +82.0653 0.32096 +84.0809 10.331171 +85.076 0.437992 +123.995 0.335324 +191.0605 0.722113 +192.0683 33.369926 +206.0836 0.568514 +207.0915 0.269192 +208.0993 0.337477 +215.0371 0.310521 +218.083 0.366918 +219.0666 0.307773 +220.0872 0.670638 +226.0295 1.241423 +227.0372 26.944102 +228.0445 0.725103 +229.0528 1.417384 +234.1029 0.879868 +235.1102 1.146415 +240.045 0.507833 +241.0525 0.893287 +243.0678 0.413112 +253.0527 2.251505 +254.0482 0.337138 +254.0611 0.354065 +255.0557 1.314269 +256.0641 0.268992 +268.0643 0.375554 +269.0731 0.320616 +270.0795 100 +281.0715 0.236679 +296.095 14.3704 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +82.065 1.556076 +105.0331 0.999006 +150.0911 0.958385 +182.1176 76.555678 +272.1284 1.192575 +304.1543 100 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +121.0649 58.145576 +147.0808 100 +197.0955 66.487325 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +181.9911 100 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +61.9707 1.212496 +181.9917 100 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +91.0543 70.917774 +117.0698 88.076722 +121.0649 100 +147.0802 53.437025 +182.0724 20.952892 +197.096 84.621436 +256.1705 29.265091 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.0651 4.289818 +59.0491 5.574699 +100.0756 4.380756 +101.0044 0.497251 +122.0269 4.073512 +123.011 100 +140.0374 42.939663 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +126.1288 0.784663 +170.1189 0.276755 +174.056 1.920634 +182.1186 0.354095 +197.13 0.356321 +200.0718 51.777178 +230.1551 3.5685 +244.0616 1.519308 +257.2024 2.982537 +276.0873 0.385393 +283.1818 2.294361 +301.1921 10.52324 +317.1868 2.015644 +327.1711 1.247631 +331.2036 0.382036 +345.182 100 +359.1975 17.744104 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +91.0542 68.226794 +115.0542 25.504687 +117.0698 100 +121.0648 26.152631 +154.0778 17.01983 +182.0728 24.147886 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +56.0494 0.354096 +58.0651 0.570299 +70.0652 2.42417 +91.0542 1.603586 +92.062 0.844169 +104.0494 1.807595 +110.9992 0.347179 +112.0073 0.459108 +117.0573 2.056934 +118.0652 22.174298 +119.073 47.573287 +120.081 0.469315 +126.0105 0.6336 +127.0181 0.324571 +130.0652 0.835713 +132.0808 0.281254 +138.0105 1.375993 +139.0058 0.440625 +140.0262 5.926809 +144.0808 1.0784 +145.0886 1.102915 +152.0261 1.196591 +154.0419 100 +160.0994 0.377631 +166.0418 2.418816 +167.0371 0.423996 +168.0445 0.233296 +168.0572 0.511923 +178.042 0.223097 +180.0576 1.104884 +195.0685 4.153167 +197.0837 10.689632 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +58.0652 0.336538 +84.0809 11.473096 +85.0761 0.589826 +192.0683 1.57244 +227.0372 7.118537 +229.0522 0.592241 +235.11 0.348247 +244.0641 0.341342 +253.0525 0.502038 +270.0796 100 +296.095 11.011835 +327.1379 11.072653 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +200.0717 6.083541 +301.1925 0.750839 +345.1823 13.371231 +359.1968 2.361625 +377.2083 100 + +# SampleName = Neohesperidin dihydrochalcone +# InChI = InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = ITVGXXMINPYUHD-CUVHLRMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0035479999951348873 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.2127 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011101000010000000000100110000101001011100011000011110011111011011110101101111000000000000000000000000000 +137.0597 100 +179.0708 10.480371 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +117.0703 81.242914 +121.065 100 +147.0812 98.057356 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 2.288372 +68.0497 0.43088 +85.0761 65.690294 +91.0543 93.798019 +99.0914 0.403639 +134.0964 0.973132 +177.1388 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +218.119 10.905148 +220.1346 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +120.0806 0.157124 +172.133 1.3005 +180.1026 0.258704 +319.2012 0.814585 +361.211 0.195001 +379.2231 100 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +58.0651 1.838065 +84.0808 2.101009 +90.0338 1.792787 +98.9993 0.648625 +123.9949 2.587996 +126.0103 0.259659 +132.0689 0.308408 +164.0493 2.279278 +165.0574 2.000843 +183.0682 0.672867 +191.0605 3.51869 +192.0683 100 +193.0755 0.373225 +194.0837 0.783999 +200.0261 2.323444 +205.0763 0.64959 +206.0832 0.851107 +207.0917 0.873081 +208.0986 0.628897 +209.0712 0.453597 +213.0331 0.299887 +214.0418 0.367762 +215.0371 1.339926 +217.0758 0.724238 +218.0839 1.823431 +219.0675 0.727934 +220.0869 1.487589 +226.0292 9.304909 +227.0369 4.537195 +228.045 1.498852 +229.0531 0.424533 +234.1024 1.989382 +235.1093 0.476601 +240.0437 0.722484 +241.0537 0.50472 +252.0444 0.588117 +253.0537 1.506838 +254.0482 1.002943 +255.0552 0.332546 +268.0638 0.766774 +270.0793 4.548386 +296.0953 0.406044 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 0.747525 +65.0385 0.291167 +85.0761 10.755549 +91.0543 64.12023 +177.1389 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +85.076 1.484218 +91.0542 7.111768 +177.1387 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 0.595235 +65.0386 1.177876 +85.0761 2.276259 +91.0544 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 0.817045 +65.0386 0.442792 +85.0761 10.307596 +91.0543 100 +177.1387 25.136982 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0652 0.47427 +118.0651 0.520379 +119.0731 4.553826 +140.0265 0.359965 +145.0884 0.214751 +152.0267 0.574635 +154.042 31.013488 +180.0575 1.135179 +195.0684 3.2162 +197.0843 100 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +58.065 0.349896 +84.0808 0.992452 +91.0542 5.595684 +105.0698 3.962842 +117.0698 5.69688 +141.0693 0.250608 +155.0855 1.508483 +178.0774 0.457923 +179.0853 0.527988 +191.0854 2.983587 +205.1009 0.620035 +207.117 0.355986 +218.1092 0.450331 +233.1325 26.506189 +278.1905 100 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +58.0651 0.432139 +84.0807 1.018189 +91.0542 5.081968 +105.0699 5.153882 +117.0698 5.790234 +129.07 0.315844 +141.0697 0.292856 +155.0854 1.854722 +178.0774 0.381297 +179.0855 0.649303 +191.0855 3.151321 +193.1008 0.2193 +205.101 0.693718 +207.1161 0.216367 +218.1091 0.503331 +233.1325 28.462384 +278.1904 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +123.0113 0.836327 +140.0376 78.933412 +182.0481 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +57.0699 32.687333 +70.0288 8.793109 +85.1012 25.30028 +88.0393 24.589167 +91.0543 38.413169 +103.0543 6.022175 +112.1122 2.999972 +120.0808 100 +121.0648 6.822568 +130.065 1.776872 +130.1226 4.601112 +172.1332 62.972071 +231.1849 1.58962 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +58.0651 2.333645 +82.0655 0.401566 +84.0809 5.675754 +85.0764 0.522483 +123.995 1.202676 +132.0678 0.450351 +164.05 0.658018 +191.0607 2.057127 +192.0685 100 +194.0842 0.585939 +200.0262 2.078129 +205.0759 0.418012 +206.084 1.168795 +207.0907 0.626637 +209.0707 0.869385 +215.036 0.598272 +217.0756 0.337858 +218.0842 1.778863 +219.0663 0.79415 +220.0877 1.365839 +226.0295 5.971249 +227.0372 16.81138 +228.0449 1.297632 +229.0526 1.17927 +233.0949 0.46616 +234.1027 2.071349 +235.1105 1.398922 +239.0371 0.370977 +240.0456 1.12339 +241.0532 0.61167 +243.0667 0.442174 +246.1037 0.586792 +253.0534 2.931212 +254.0486 0.922567 +268.0641 0.897074 +270.0792 34.309409 +296.0948 4.337856 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +192.0691 0.241484 +270.0799 0.286663 +327.1377 100 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +58.0651 1.83859 +82.0652 0.315935 +84.0808 1.955896 +85.0761 0.25267 +90.0339 1.381315 +98.9996 0.334839 +117.0572 0.225679 +123.9949 2.444483 +126.0105 0.157073 +132.068 0.197458 +164.0495 2.508182 +165.0574 1.497162 +183.0681 0.418273 +191.0605 2.828119 +192.0684 100 +193.0761 0.57836 +194.0839 0.720064 +200.0262 1.857099 +205.0762 0.787375 +206.084 0.818671 +207.0917 0.788953 +208.0996 0.578404 +209.0708 0.689044 +213.0344 0.217539 +214.0419 0.270522 +215.0372 1.014919 +217.0762 0.397687 +218.0839 1.730341 +219.0664 0.656132 +220.087 1.354997 +226.0293 8.463537 +227.0371 4.159586 +228.0448 1.526625 +229.0527 0.352307 +233.0951 0.524 +234.1026 1.891823 +235.1105 0.631018 +239.0371 0.608962 +240.0448 0.739435 +241.0529 0.470843 +246.1023 0.279855 +252.0448 0.44554 +253.0528 1.817245 +254.0481 0.818297 +254.0607 0.259752 +255.0562 0.378267 +268.0638 0.454341 +270.0792 4.006868 +280.0638 0.330013 +294.0797 0.315669 +296.0948 0.296336 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +84.0808 4.458231 +85.0759 0.275813 +229.0527 0.1625 +244.0641 0.261836 +254.0485 0.126654 +270.0794 49.367132 +296.095 3.075926 +327.1375 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.03 2.338048 +79.9574 9.140333 +80.9653 13.263312 +116.072 9.015188 +120.9969 2.987723 +138.0233 16.754952 +180.0341 100 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +147.0806 4.281976 +148.1122 100 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +267.1252 1.12532 +270.1125 1.072424 +282.1119 0.427884 +324.1592 43.761779 +342.1698 100 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +267.1262 0.919758 +324.159 44.890644 +342.1697 100 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +57.0575 0.777981 +65.0385 1.517469 +67.0542 6.61527 +68.0495 5.599531 +77.0386 14.152155 +79.0542 1.191286 +81.0698 1.691292 +82.0651 27.800364 +83.0492 2.662625 +83.073 9.294363 +84.0809 1.303955 +91.0542 20.454931 +93.0334 1.146775 +93.0699 4.959799 +94.065 3.244334 +95.0491 1.788759 +96.0808 3.110835 +100.0757 2.814527 +105.0335 100 +105.0444 5.204242 +107.0731 1.176719 +108.0807 3.130117 +117.0572 0.98861 +119.0491 12.759248 +122.0964 9.354321 +124.112 4.820283 +132.0808 1.442943 +135.0678 3.813306 +140.0706 1.639532 +150.0913 6.654856 +168.1018 27.257325 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +218.1188 26.33823 +220.1346 100 +238.1451 71.322841 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +148.0757 2.108913 +166.0863 4.649658 +204.1382 0.321426 +222.149 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +57.0699 1.46715 +70.0288 0.40797 +85.1012 3.274319 +88.0394 1.665348 +91.0543 1.263767 +112.1121 1.193299 +120.0809 9.486517 +121.0648 0.586749 +128.1434 1.277448 +154.1228 2.201344 +163.0759 0.29428 +172.1335 100 +175.0868 0.344695 +180.1021 4.317661 +200.0709 0.478695 +231.1856 2.204119 +259.1807 16.896674 +319.2014 3.574662 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +91.0543 79.947384 +119.0856 100 +136.1122 97.018907 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 0.686378 +65.0385 0.664849 +85.076 5.072026 +91.0543 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +85.076 1.974844 +91.0541 7.101953 +177.1387 100 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +65.0386 0.354582 +91.0543 100 +119.0856 3.613351 +136.1116 0.120425 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +82.0651 0.755471 +93.0699 0.281022 +105.0332 2.581078 +122.096 0.213062 +124.1119 1.484086 +150.0912 1.044828 +168.1019 54.301148 +272.1281 3.722816 +290.1386 100 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +58.0651 4.879768 +65.0387 1.647291 +70.0651 3.414618 +77.0386 5.700702 +79.0543 11.346395 +84.0808 13.207677 +91.0542 100 +103.0543 12.31344 +105.0699 62.791202 +115.0542 38.632897 +117.0699 60.890736 +128.062 14.357698 +129.0699 24.798537 +141.0699 11.462466 +142.0781 1.274645 +152.0619 1.699824 +153.0699 8.658121 +154.0777 5.335642 +155.0603 9.72088 +155.0854 10.53448 +165.07 9.356398 +178.0777 49.743424 +179.0855 18.68011 +189.0698 9.204222 +190.0776 22.585292 +191.0855 68.636538 +192.0931 11.048454 +193.1007 2.846671 +202.0778 18.669011 +203.0854 73.498471 +204.0932 22.834885 +205.1011 11.747542 +215.0857 7.014802 +216.0933 4.644642 +217.1011 37.192087 +218.109 14.906276 +231.1158 1.37178 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +65.0387 0.238901 +91.0544 100 +119.0855 13.577629 +136.1118 1.884076 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +220.1334 8.866405 +238.1452 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +55.0178 3.448983 +57.0699 12.355937 +68.0495 2.441733 +77.0386 19.949963 +79.0542 33.186323 +80.0495 12.677788 +81.0335 4.061315 +91.0542 75.854867 +92.0495 1.560645 +93.0699 44.521143 +94.0652 5.395663 +95.0491 1.765666 +103.0542 44.342646 +105.0447 4.671393 +105.0573 5.953666 +105.0699 2.642789 +106.0651 7.568808 +107.0491 4.523148 +117.0572 8.781411 +118.0651 14.502201 +119.0491 5.335111 +119.073 1.639244 +120.0808 44.505804 +121.0648 100 +130.0651 70.103729 +131.0491 13.025141 +131.0729 1.955728 +133.0522 63.221745 +135.0678 5.781485 +136.0757 3.725265 +146.0601 5.316732 +147.0678 4.340875 +148.0757 71.035751 + +# SampleName = Neohesperidin dihydrochalcone +# InChI = InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = ITVGXXMINPYUHD-CUVHLRMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0035479999951348873 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.2127 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011101000010000000000100110000101001011100011000011110011111011011110101101111000000000000000000000000000 +137.0597 100 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +58.0651 1.749201 +82.0654 0.280683 +84.0808 11.36945 +85.0763 0.380495 +191.0608 0.58156 +192.0682 33.802674 +200.0269 0.309382 +206.0831 0.626299 +226.0297 1.051661 +227.037 27.463058 +229.0528 1.492178 +234.1027 0.61896 +235.1098 1.436278 +241.0535 0.74125 +243.0667 0.358546 +253.0531 1.542211 +255.0545 0.835886 +270.0792 100 +280.0629 0.299489 +281.0706 0.539172 +296.0949 14.063532 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +172.1327 1.448259 +319.2002 0.76302 +379.2229 100 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03827599999794984 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0543 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +79.9573 4.160767 +178.0544 100 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +58.0652 0.415699 +84.0808 10.783109 +85.0764 0.492597 +192.0683 2.267192 +227.037 6.780741 +229.0521 0.616139 +244.0645 0.292541 +253.0532 0.435267 +268.0627 0.364527 +270.0793 100 +296.0949 11.012307 +327.1373 9.83641 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +81.0222 25.744521 +116.0505 21.127359 +118.0663 100 +200.0717 54.368575 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +85.1015 0.319503 +102.1279 0.234136 +120.0808 5.523399 +121.0644 0.420641 +128.1435 3.64272 +154.1229 0.776628 +163.0761 0.506597 +172.1334 100 +180.102 14.784795 +200.0701 0.372846 +228.0653 0.245877 +259.1806 4.000076 +319.2017 31.413111 +333.2186 0.446919 +361.2121 1.108369 +379.223 29.228907 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +91.0542 99.533584 +115.0542 23.693345 +117.0699 100 +182.0727 20.260047 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +117.0698 0.522217 +148.1121 20.055755 +256.1696 100 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +192.0678 0.544721 +229.0517 0.202362 +244.0634 0.611625 +268.063 0.283006 +270.0796 100 +296.0953 3.007075 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +84.0809 5.020996 +85.0762 0.368623 +270.0793 50.285533 +296.0951 3.099525 +327.1376 100 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +229.0528 0.189788 +244.0635 0.743923 +253.053 0.100502 +268.0633 0.179163 +270.0794 100 +296.0949 2.960438 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +100.0757 0.766707 +122.0268 0.254714 +123.011 3.510268 +140.0376 100 +182.0481 15.743139 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +91.0543 57.89454 +117.0699 100 +121.0648 51.060784 +147.0809 16.803053 +154.0776 16.63711 +182.0728 46.907533 +197.0959 35.004476 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.0651 1.009412 +59.0491 2.356658 +100.0757 4.887294 +122.0269 3.201804 +123.011 71.514095 +140.0376 100 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +91.0543 70.680284 +115.0537 24.262156 +117.0698 100 +121.065 70.036191 +148.1123 36.121379 +182.0725 37.112613 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +59.0491 0.507584 +100.0756 2.641762 +122.0268 0.822497 +123.0109 17.289603 +140.0375 100 +182.0483 1.274155 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +100.0756 0.813464 +122.0268 0.237255 +123.011 4.24763 +140.0375 100 +182.0481 15.261077 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.0651 1.338248 +59.0491 2.083329 +100.0756 4.784721 +122.0269 2.974946 +123.011 73.686562 +140.0376 100 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +117.0698 0.743072 +147.0804 5.352069 +148.1122 100 +256.1707 0.877974 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +123.0113 0.283763 +140.0375 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.0651 2.946791 +59.0491 5.140424 +100.0756 4.521835 +122.0269 4.269352 +123.011 100 +140.0375 40.694798 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +126.1289 7.50553 +174.0563 11.430104 +197.1293 4.192198 +200.0718 100 +230.1552 29.126912 +257.2022 21.839816 +283.1827 7.080433 +285.161 12.924625 +301.1919 46.021484 +317.1869 14.218447 +327.1708 12.81849 +345.1824 12.505413 +359.1981 17.077455 +377.2084 26.261105 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +91.054 0.305306 +108.0808 1.119378 +118.0409 0.131602 +119.0491 0.492433 +122.0966 0.33414 +150.0914 2.880495 +151.0748 0.122578 +182.1178 100 +272.1281 1.280532 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0651 0.116828 +119.0731 0.215 +166.0464 0.450125 +168.0616 0.175614 +170.0775 0.463465 +172.0372 0.21251 +173.0457 0.125595 +174.0526 1.516533 +186.0526 1.725622 +188.0683 100 +200.0682 4.468271 +201.0634 0.988107 +211.1042 6.413967 +212.0683 0.574908 +214.0838 3.057795 +231.1093 0.127798 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +81.0221 5.530317 +96.0095 3.569729 +109.0173 3.813616 +111.0202 13.223132 +116.0507 6.854657 +118.0665 17.831869 +126.1287 19.337625 +156.0819 7.640213 +172.077 5.409929 +174.0567 8.932748 +182.1185 9.53423 +197.1299 6.790364 +200.0719 100 +227.1393 6.76744 +230.155 14.161336 +257.2025 3.428087 +273.1973 15.799322 +285.1609 30.100553 +301.1918 16.763106 +327.17 6.925781 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +79.9574 100 +80.9652 7.948271 +138.023 0.878441 +180.0335 7.870926 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.0299 0.745376 +79.9574 15.921456 +80.9652 4.14531 +116.0714 1.149499 +138.0229 1.505219 +180.0338 100 + +# SampleName = Cocaine +# InChI = InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 +# InChIKey = ZPUCINDJVBIVPJ-LJISPDSOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1543 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010001001110000001001001100010100111001111001000110010011111111010111111111111000000000000000000000000000 +56.0495 0.919715 +57.0573 0.947152 +65.0386 13.972163 +67.0417 1.357453 +67.0542 4.160911 +68.0495 18.515902 +70.0652 3.862536 +77.0386 56.672962 +79.0542 10.632652 +80.0495 0.623499 +81.0572 0.815394 +81.0699 4.528496 +82.0652 84.146942 +83.073 18.05873 +84.0444 1.106638 +91.0543 41.879072 +93.0335 10.694203 +93.0699 2.755752 +94.0651 15.606126 +95.0491 6.601231 +95.073 1.158064 +96.0807 5.733504 +97.0648 8.510288 +105.0335 100 +105.0447 15.447203 +106.0652 0.65217 +107.0729 2.897147 +108.0808 10.835507 +109.0645 0.609127 +117.0575 0.932036 +118.0413 2.720549 +119.0492 14.177486 +120.0807 1.098055 +122.06 1.771564 +122.0964 11.039977 +125.0597 1.219888 +132.0808 1.785754 +135.0679 5.081951 +150.0913 3.54008 +154.0863 3.852083 +182.1175 5.074892 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +180.0339 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +180.0338 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.0299 1.135099 +79.9574 100 +80.9652 9.892798 +138.0231 2.350179 +180.034 9.176587 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.0298 0.748553 +79.9574 100 +80.9652 13.370187 +116.0717 2.041741 +120.9969 0.938025 +138.0231 3.808591 +180.0337 60.873047 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +79.9572 0.550673 +80.9653 0.202921 +180.0338 100 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +147.0806 7.714144 +256.1689 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +180.0337 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +55.0178 0.27187 +57.0698 1.731466 +68.0494 0.198406 +77.0383 0.243592 +79.0543 1.522447 +80.0495 0.756293 +91.0543 1.370393 +93.0699 1.344279 +94.0652 0.409833 +103.0543 1.255009 +106.0652 1.139526 +107.0486 0.234386 +118.0651 1.144386 +119.049 0.609611 +120.0809 5.813035 +121.0649 9.131422 +130.0652 8.819808 +131.0495 1.131605 +133.0523 6.97977 +135.0674 0.245709 +136.0758 1.492624 +148.0758 100 +166.0861 0.989729 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.0299 0.475113 +79.9574 14.769289 +80.9652 3.284649 +116.0719 1.108912 +138.0231 1.045208 +180.0337 100 + +# SampleName = 1-(3-Chlorophenyl)piperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 +# InChIKey = VHFVKMTVMIZMIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0652 0.336616 +117.0572 0.246899 +118.0653 1.2445 +119.073 7.595264 +140.0262 3.849352 +145.0887 0.60631 +152.0262 2.853674 +154.0419 100 +160.0996 0.315589 +162.1149 0.190377 +166.0418 2.882317 +167.0371 0.606572 +168.0448 0.167584 +178.0419 0.461955 +180.0575 3.560255 +195.0681 0.118876 +197.0841 2.496019 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +188.0693 0.276314 +231.1106 100 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +56.0495 0.670085 +58.0651 0.819553 +70.0651 2.465634 +91.0542 1.756572 +92.062 0.517067 +93.0572 0.604574 +104.0495 3.538453 +117.0573 4.281434 +118.0652 28.979019 +119.073 33.298245 +121.0448 2.989467 +127.0354 13.644532 +128.0495 3.621472 +129.0448 0.782189 +140.0307 2.509243 +141.0511 8.833853 +142.0465 0.793087 +145.026 13.565181 +146.0338 1.044409 +148.0557 19.044446 +151.0353 3.567028 +160.0368 4.11037 +161.0446 3.696391 +162.0525 2.227893 +166.0463 10.819053 +168.0619 17.892215 +171.0417 1.12453 +172.0369 6.231731 +173.0322 2.485097 +174.0525 12.519833 +186.0526 9.629177 +187.0605 1.833487 +188.0683 100 +200.0683 2.35598 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +58.0652 0.292262 +70.0652 2.376267 +117.0572 0.311174 +118.0651 0.480224 +119.073 4.415829 +141.0513 0.297368 +148.0564 0.886453 +166.0461 0.857039 +168.062 2.392364 +172.0366 0.638443 +174.0528 2.168811 +186.0526 2.222625 +188.0683 100 +200.0685 1.481751 +201.063 0.302932 +211.1054 0.489098 +214.084 1.456255 +229.0949 5.47918 +231.1103 33.599285 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +56.0493 0.851562 +58.065 0.887001 +70.0653 2.063117 +91.054 1.594839 +92.0624 0.898894 +93.0573 1.106183 +104.0496 4.126372 +117.0574 4.158174 +118.0652 30.215326 +119.073 35.3024 +121.0449 2.92492 +127.0355 14.464741 +128.0494 4.36306 +129.0443 0.941556 +140.0307 2.950234 +141.0511 9.437722 +142.0464 1.285696 +145.026 15.697823 +146.0339 1.011086 +148.0558 21.719357 +151.0354 4.085858 +160.0371 4.814356 +161.0446 3.869098 +162.0528 3.235014 +166.0463 12.628845 +168.062 20.190647 +171.0417 1.070924 +172.0369 6.225846 +173.032 3.571544 +174.0525 11.96153 +186.0527 9.95506 +188.0683 100 +200.0681 1.999128 + +# SampleName = 1-(3-(Trifluoromethyl)phenyl)piperazine +# InChI = InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2 +# InChIKey = KKIMDKMETPPURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040924000018094375 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1104 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010000000000001000100100110000100000010100010110001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +56.0495 0.326192 +58.0651 0.203198 +70.0652 2.221079 +119.073 3.939497 +127.0354 0.259785 +141.051 0.415244 +148.0554 0.908104 +162.0532 0.194137 +166.0463 1.239459 +168.0619 2.329246 +172.0367 0.92993 +174.0527 2.030808 +186.0526 2.05814 +188.0684 100 +200.0683 1.521397 +201.0641 0.249471 +202.084 0.504523 +211.1043 0.657598 +214.0839 1.694441 +229.0949 5.952263 +231.1108 33.435785 + +# SampleName = Cyclamate +# InChI = InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) +# InChIKey = HCAJEUSONLESMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009724000022970358 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0689 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000001000001100100001000000100101100000101000100000001000000101100100000001010100001100001100010101011110100100100000011101100011011010111000000000000000000000000000 +55.0543 55.712335 +83.0854 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003939999999147403 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.2082 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +96.0095 22.692867 +116.0507 44.98505 +118.0663 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04865599998993275 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.165 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +156.0124 13.726359 +184.0437 45.006511 +186.0229 17.510599 +214.0545 11.037605 +340.1335 100 +368.1665 0.972472 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04865599998993275 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.165 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +156.0126 35.33427 +163.0521 33.845184 +184.0438 47.749223 +276.1733 100 +340.1332 61.498379 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +112.1121 7.913937 +127.0865 0.409176 +129.1386 0.614372 +149.0464 0.409267 +155.1179 3.328074 +196.0059 0.516378 +214.017 0.457451 +242.0481 100 +313.1214 1.39346 +325.1212 0.330704 +342.1481 0.335791 +352.1688 0.429461 +353.1527 0.782532 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.065 0.187749 +59.0493 0.410255 +100.0757 2.520061 +122.0269 0.848694 +123.011 15.840786 +140.0376 100 +182.0483 1.5216 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +117.0697 6.942392 +147.0798 5.998808 +256.1694 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +58.0652 0.356294 +69.07 0.484735 +79.054 0.346447 +81.0698 0.76839 +91.0541 0.532331 +93.0699 0.360967 +95.0854 0.422208 +121.0647 10.369154 +132.0569 1.389566 +135.0804 3.016733 +144.0568 0.698628 +145.0649 0.859755 +147.0804 48.686174 +158.072 0.647388 +159.0803 14.901647 +161.0958 0.972655 +171.0804 17.082278 +173.096 14.515648 +185.0962 0.908555 +187.1119 0.648395 +198.1038 4.856721 +199.1117 3.782428 +200.1196 0.579059 +213.1274 75.727617 +215.1431 79.553563 +241.1586 3.153755 +272.201 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +55.0178 0.213873 +57.0699 1.812042 +68.0496 0.158638 +77.0384 0.25901 +79.0542 1.154019 +80.0495 0.567254 +81.0336 0.164137 +91.0542 1.527455 +93.0699 1.049167 +94.0651 0.23509 +103.0542 1.452466 +105.0699 0.158737 +106.0651 0.800582 +117.0573 0.237404 +118.0651 0.896921 +119.0492 0.825934 +120.0808 5.932656 +121.0648 9.578884 +130.0652 8.484426 +131.0491 1.539076 +133.0522 7.045676 +135.0677 0.192116 +136.0757 1.704958 +146.0603 0.303968 +147.0678 0.253043 +148.0758 100 +166.0864 1.070004 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04865599998993275 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.165 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +156.0123 11.125663 +184.0436 35.802683 +186.0228 16.372951 +214.0545 6.373786 +340.1338 100 + +# SampleName = Clozapine +# InChI = InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +# InChIKey = QZUDBNBUXVUHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.8800002382922685E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1371 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000010000000000001011110000111000001000010110101010001100110111110010011000111011000101101101101011010111101000000000000000000000000000 +58.0651 2.176537 +82.0651 0.374672 +84.0808 5.769146 +85.0761 0.606607 +90.0339 0.969529 +98.9994 0.309213 +117.0569 0.188172 +123.9949 1.588822 +132.0684 0.605249 +164.0495 0.637532 +191.0603 1.683911 +192.0683 100 +193.0757 0.222964 +194.0841 0.792252 +200.026 1.957371 +205.0756 0.495864 +206.0838 1.205682 +207.0915 0.62277 +208.0993 0.791158 +209.071 0.787719 +213.0332 0.257026 +214.0418 0.239366 +215.037 1.176083 +218.0836 1.82971 +219.0665 0.935466 +220.0868 1.808686 +226.0292 6.019432 +227.037 18.958746 +228.0446 1.389956 +229.0528 1.029329 +233.0956 0.378092 +234.1024 2.626262 +235.1103 1.586496 +239.0372 0.601194 +240.0448 0.906905 +241.0524 0.758843 +243.0693 0.475815 +246.1027 0.688481 +252.044 0.263256 +253.0525 2.833074 +254.0478 0.860672 +254.0611 0.498089 +255.0559 1.191159 +256.0634 0.29625 +268.0632 0.487276 +269.0732 0.38304 +270.0791 34.967149 +280.0638 0.783771 +281.0715 0.525431 +294.0789 0.552169 +296.0948 4.387652 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +79.9574 100 +80.9652 3.01399 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +53.0386 2.855015 +77.0387 60.008112 +89.0386 1.488859 +95.0492 8.817565 +105.0336 1.479215 +105.0448 17.783482 +111.0263 1.016033 +113.0153 100 +117.0572 1.212263 +125.0153 99.089914 +134.0363 6.80465 +140.0262 16.689682 +141.0103 94.403509 +152.0264 8.274837 +169.0052 18.215681 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.0651 0.154659 +65.0385 0.404931 +91.0543 100 +119.0855 5.031992 +150.128 1.882906 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +105.0332 0.209059 +265.1587 19.203111 +310.2167 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +55.0177 1.610832 +57.0698 3.908022 +68.0495 0.432199 +77.0386 2.911636 +79.0542 9.35863 +80.0495 3.671958 +81.0333 1.479515 +91.0542 13.355685 +93.0699 11.478497 +94.0651 1.438109 +103.0543 8.258154 +105.0447 0.667192 +105.0573 0.841503 +105.07 0.713964 +106.0651 3.952411 +107.0493 0.63384 +117.0573 1.220901 +118.0651 5.326688 +119.0493 2.381003 +120.0808 21.660887 +121.0648 38.81772 +130.0651 30.640285 +131.0491 5.254279 +131.0731 0.803924 +133.0522 25.060356 +135.0682 1.314376 +136.0757 2.656773 +146.0606 1.580622 +147.0675 1.383125 +148.0757 100 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +234.1287 0.391486 +278.1904 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +58.0651 0.771127 +66.0465 1.162837 +84.0807 5.492458 +85.0107 0.341663 +93.0572 0.35368 +95.0366 0.610283 +96.0445 1.125647 +97.0519 0.491263 +98.0965 1.563629 +107.9898 0.647926 +108.0442 1.34655 +110.0062 1.353564 +110.0969 0.427502 +112.1121 22.065163 +120.044 0.564199 +121.052 1.137949 +122.0361 1.254729 +124.0393 1.481342 +132.0075 1.353939 +136.0394 0.851046 +138.0007 0.813916 +138.0185 2.084821 +140.0163 3.067629 +147.0315 7.085902 +149.0471 20.096336 +150.0546 1.89528 +152.034 0.939554 +168.0114 15.295672 +177.9957 5.355076 +196.0063 100 +197.0147 0.505584 +214.0167 13.34063 +242.0479 37.751545 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +111.0264 0.390932 +125.0153 0.379203 +125.0419 0.395086 +152.0262 4.287189 +169.0051 1.063666 +170.0368 5.188522 +198.0317 100 +262.0452 0.467177 +310.0532 0.154939 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +342.1699 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +54.0339 1.320829 +58.0651 1.729126 +66.0338 1.376959 +66.0464 14.418066 +67.0418 1.280012 +78.0336 1.294269 +82.995 2.021914 +84.0808 13.234167 +85.0106 2.359815 +91.0416 1.714488 +92.0495 3.135703 +93.0572 5.298622 +94.0289 1.598915 +94.0413 2.18677 +95.0362 2.17735 +96.0446 3.863769 +97.0523 1.390025 +98.0965 2.787794 +107.0127 3.785375 +107.0366 2.365486 +107.9903 3.365633 +108.0444 5.382575 +110.0058 7.28639 +112.0212 1.238298 +112.1121 24.653898 +113.0054 1.926579 +120.0443 4.631253 +121.0523 8.071229 +122.006 1.493048 +122.0362 11.210117 +124.0392 4.017077 +124.9932 2.00853 +132.008 13.379557 +136.0386 2.34721 +138.0007 2.212035 +138.0187 5.392082 +140.0166 12.603152 +147.0314 25.16691 +149.0471 49.548988 +150.001 2.964731 +150.0553 4.409719 +152.0335 2.821002 +163.0269 1.469522 +168.0114 38.533726 +177.9957 14.695247 +196.0063 100 +199.0296 1.204994 +242.0486 7.700255 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04865599998993275 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.165 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +368.1646 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +112.1121 8.45007 +127.087 0.374735 +129.1386 0.758063 +149.0467 0.561253 +155.1179 3.443503 +196.0059 0.821329 +214.0168 0.51907 +242.0482 100 +313.1214 1.116353 +325.1217 0.458711 +342.1468 0.257842 +352.1695 0.445032 +353.1522 1.064437 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +58.0652 0.523508 +84.0808 1.574832 +98.0964 1.005869 +112.1121 20.521568 +124.039 0.283155 +129.1387 0.417139 +138.0183 0.253981 +140.0163 0.231212 +147.0316 0.234667 +149.0471 3.066167 +150.0552 0.596622 +155.1177 0.509688 +168.0113 1.4286 +177.9959 0.514215 +196.0064 35.660331 +197.0148 0.214413 +214.0168 12.022073 +242.0484 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +148.0757 8.089774 +166.0863 7.703392 +204.138 0.206844 +222.1491 74.920457 +240.1597 100 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +57.0334 1.978212 +77.0386 15.218296 +91.0542 30.146772 +95.0491 1.501011 +103.0543 1.032427 +105.0335 100 +105.07 10.667797 +107.049 0.958578 +115.0542 3.28719 +117.0699 21.422194 +128.0619 1.259708 +129.0698 6.378126 +131.0856 2.140762 +141.0701 1.246339 +143.0849 1.286143 +145.0648 1.963381 +147.0804 0.945738 +155.0598 0.534649 +158.0726 0.810248 +159.0802 0.877013 +166.0783 0.790652 +167.0856 8.516879 +169.102 0.529108 +178.0775 1.814153 +179.0853 1.65751 +190.0777 0.841438 +191.0857 2.343022 +192.093 0.784653 +194.0724 5.553764 +195.0809 0.831508 +203.0856 5.168016 +204.0934 16.421799 +205.102 2.249999 +217.1011 4.2909 +218.1088 7.087128 +219.1169 3.71281 +221.0954 1.350212 +236.1189 0.645299 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +141.0709 0.327793 +143.0866 0.703068 +199.1127 1.560732 +225.1284 0.154602 +241.1597 0.145177 +267.1392 0.2331 +285.1493 2.565739 +303.1597 100 +321.1701 76.891213 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +57.0699 0.927199 +58.0651 55.428067 +70.0652 0.899902 +72.0808 1.859118 +84.0807 0.557789 +86.0964 5.538216 +100.112 100 +101.1154 3.728707 +112.1121 1.492423 +114.1277 14.363659 +121.0283 2.525527 +126.1274 0.308598 +128.1433 7.498506 +130.1589 0.474456 +133.0286 0.238631 +142.159 27.067867 +144.0807 0.174438 +145.0523 0.529622 +146.0599 0.209531 +147.044 2.12032 +158.0964 0.179906 +159.0677 0.232336 +161.0597 3.323074 +170.1902 2.298035 +173.047 1.55688 +174.055 0.744124 +186.0551 0.535454 +186.0916 0.312496 +214.0861 0.391018 +215.094 4.425339 +216.1022 1.848515 +234.0913 0.171471 +238.0862 0.528584 +248.0702 0.202055 +249.0772 0.26856 +250.0859 0.862427 +251.0937 0.15449 +252.0325 1.181752 +252.1012 0.340238 +264.0648 0.187376 +264.1028 0.178145 +265.0737 0.758658 +266.0807 0.595848 +278.081 0.682461 +279.0883 0.297857 +280.0973 0.790767 +292.0963 0.299048 +293.1412 0.229834 +294.0791 1.747121 +305.1052 0.339358 +306.1132 0.232336 +308.1282 0.345199 +309.1361 0.354531 +310.1435 0.215867 +321.1366 0.157144 +322.143 0.206301 +324.1591 0.238542 +336.159 1.518429 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +190.1239 100 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +278.1905 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +123.0114 1.202157 +140.0377 75.857928 +182.0483 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +55.0179 4.766493 +57.0699 12.068079 +68.0496 1.43781 +77.0386 21.235773 +79.0543 36.729184 +80.0496 13.907742 +81.0336 6.015833 +91.0543 77.484938 +92.0497 2.073635 +93.07 47.037144 +94.0651 5.866085 +95.0493 3.234679 +103.0543 44.660698 +105.0448 5.172649 +105.0575 5.372767 +105.0695 2.298624 +106.0653 7.795366 +107.0495 2.907794 +117.0575 9.336541 +118.0652 16.868573 +119.0491 6.521533 +119.073 2.353906 +120.0809 48.202407 +121.0649 100 +130.0652 70.808367 +131.0492 13.381872 +133.0523 61.66949 +135.0679 7.044192 +136.0762 3.265384 +146.0602 5.283842 +147.0679 5.262812 +148.0758 69.832478 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +111.0262 1.892179 +113.0155 1.909336 +125.0153 41.560973 +140.0263 6.120089 +140.0527 0.908551 +141.0103 20.077371 +152.0263 89.650396 +169.0052 77.655673 +170.0368 50.971826 +198.0317 100 +262.0461 0.668436 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0013680000279236992 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.0361 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +262.0463 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +55.0178 1.3438 +57.0699 4.81492 +68.0495 0.551734 +77.0386 2.840451 +79.0543 9.319628 +80.0495 3.785572 +81.0336 1.502641 +91.0543 12.892088 +93.0699 10.406054 +94.0651 1.505816 +103.0543 8.684373 +105.0447 0.667772 +105.0573 0.802774 +105.07 0.587145 +106.0651 3.592175 +107.0492 0.86142 +117.0574 1.173811 +118.0652 5.34011 +119.0491 2.246698 +119.073 0.272104 +120.0808 19.921321 +121.0649 38.164431 +130.0652 27.084388 +131.0492 4.799218 +131.073 1.034639 +133.0523 25.094672 +135.0679 1.406726 +136.0757 2.199066 +146.06 1.333036 +147.0679 1.426011 +148.0758 100 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +58.995 0.519095 +59.9901 0.201403 +61.0106 2.6301 +74.0059 0.683522 +77.0385 0.51931 +79.0542 1.011725 +86.0059 1.333424 +88.0216 5.014837 +91.0543 22.381928 +103.0324 0.372703 +103.0542 3.293246 +104.0496 0.634283 +104.0621 0.595471 +105.0699 10.185942 +106.0651 0.641579 +115.0543 1.584597 +117.0574 4.615081 +117.0699 12.825957 +118.0652 12.290286 +119.0729 0.644519 +119.0854 1.323827 +120.0807 0.567437 +123.0264 27.111705 +127.0324 0.418592 +128.0495 1.414691 +128.0621 4.074521 +129.0699 15.349579 +130.0651 3.158179 +131.073 4.967174 +132.0808 2.546616 +135.0264 3.575895 +144.0809 4.878908 +145.0761 3.685982 +146.0601 0.712797 +146.0965 13.10746 +148.0214 0.622824 +150.0372 6.446785 +155.0604 1.391557 +178.0686 100 +188.0529 2.044632 +205.0796 57.885771 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +61.0107 0.525114 +88.0216 3.132413 +91.0542 3.440427 +103.0541 0.31556 +105.07 2.275512 +117.0574 0.763996 +117.0699 3.416696 +118.0652 3.292208 +119.0726 0.140423 +119.0856 0.235203 +120.0806 0.141305 +123.0264 3.792481 +127.0322 0.324752 +128.0495 0.239098 +128.062 0.342646 +129.07 5.527494 +130.0652 0.323514 +131.073 0.98721 +135.0263 0.581455 +144.0808 0.793772 +145.0761 2.172574 +146.0965 9.221015 +148.0219 0.161743 +150.0373 1.594732 +178.0687 58.71424 +188.053 1.22155 +205.0796 100 + +# SampleName = EDDP +# InChI = InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+ +# InChIKey = AJRJPORIQGYFMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000010001000000001100000010100000001001001000000001001100110000110010000000000010001001100111000011010111101000000000000000000000000000 +278.1905 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +148.0756 8.0688 +166.0863 7.540337 +222.149 75.977389 +240.1596 100 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +58.0651 0.423555 +100.112 1.921158 +114.1274 0.210016 +128.1435 0.203746 +142.1589 3.496743 +170.1902 3.816148 +294.079 0.798235 +435.2633 6.20442 +436.2681 0.358645 +501.2413 0.773792 +557.3041 100 +558.3065 5.904607 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +58.0651 0.832052 +66.0464 1.586938 +69.0571 0.274735 +78.0337 0.307898 +84.0808 5.367142 +85.0104 0.523375 +92.0496 0.410306 +93.0573 0.486823 +95.0366 0.849922 +96.0444 1.497162 +97.0524 0.318813 +98.0965 1.901062 +107.0367 0.357212 +107.9903 0.850572 +108.0444 1.554341 +110.0059 1.508303 +112.1121 21.331563 +121.0521 1.135289 +122.0362 1.64427 +124.0394 1.496806 +132.0079 1.030937 +135.0315 0.485009 +136.0394 0.617575 +138.0013 0.553131 +138.0186 2.570889 +140.0165 2.550602 +147.0315 5.942075 +149.0471 18.049216 +150.0005 0.346681 +150.055 2.409974 +152.0342 0.814206 +158.0268 0.331196 +168.0114 14.8369 +177.9957 4.43145 +196.0064 100 +197.014 0.394527 +199.0298 0.474852 +214.0167 11.676327 +242.048 36.389409 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +100.1121 100 +208.1119 1.618022 +250.1591 6.247554 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +59.0138 19.04713 +85.0292 13.884628 +101.0606 100 +141.0703 8.349768 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +59.0138 24.395608 +101.0607 100 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +58.0652 1.748098 +77.0384 0.613733 +79.0544 0.727025 +91.0543 15.212424 +93.07 1.912732 +103.0543 2.994432 +104.0621 1.630426 +105.0698 0.674312 +115.0538 0.957806 +116.0622 1.18344 +117.07 9.031167 +119.0856 24.732228 +128.0625 0.450238 +129.0701 0.772315 +130.0651 7.690724 +131.0603 0.381461 +131.0858 0.547412 +144.081 75.727396 +145.0887 100 +158.0967 1.31163 +159.1043 0.60212 +160.1127 7.541116 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +58.0651 16.193027 +100.1121 100 +208.112 7.18286 +250.159 3.743524 +295.2174 65.846653 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +58.0651 57.896953 +85.0886 0.419415 +100.1121 100 +193.0885 12.557023 +208.1121 34.788277 +234.127 0.905858 +250.1589 1.841763 + +# SampleName = Methadone +# InChI = InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 +# InChIKey = USSIQXCVUWKGNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000000000000001001101110000010010001001000000001001100111010111010111111000000000000000000000000000 +57.0332 0.428478 +91.0544 0.603259 +105.0334 5.579588 +105.0699 0.896346 +159.1169 1.928356 +161.0965 0.171035 +187.1117 1.079293 +195.1169 0.834178 +219.1167 1.672079 +223.1117 4.452696 +247.1481 3.595657 +265.1588 100 +310.2163 10.77436 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +54.0338 1.037271 +58.0651 1.580602 +66.0338 1.264533 +66.0464 15.038755 +67.0417 1.413635 +69.0574 0.505416 +78.0339 1.368975 +82.9951 1.252342 +84.0808 15.882992 +85.0107 2.534497 +91.0417 2.182056 +92.0495 2.713182 +93.0573 3.974485 +94.0287 1.013962 +94.0413 1.492924 +95.0366 2.101352 +96.0444 3.585544 +97.0522 1.525223 +98.0965 3.550116 +107.0127 2.696876 +107.0366 2.502284 +107.9902 5.464951 +108.0444 4.979243 +110.0059 6.768914 +110.0965 1.210697 +112.0216 1.770349 +112.1121 23.55954 +113.0056 1.316625 +120.0444 4.936969 +121.0522 8.36022 +122.0059 1.589834 +122.0363 10.36875 +124.0393 5.342402 +124.9931 2.476874 +132.008 14.303119 +135.0315 1.144499 +136.0393 1.298446 +138.0009 2.879091 +138.0186 5.75278 +140.0165 12.351098 +147.0315 25.101169 +149.0472 55.273232 +150.0008 3.547386 +150.055 4.255812 +152.0342 3.013473 +158.0274 0.742768 +163.0264 1.343822 +168.0114 37.84408 +177.9957 14.785869 +196.0064 100 +197.0142 1.239394 +199.0299 0.624335 +214.0168 5.201789 +242.0479 6.910199 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +100.1121 100 +208.1119 1.999373 +250.1588 6.578081 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +57.0697 0.524588 +120.081 0.523715 +121.0647 0.986422 +130.0651 1.095524 +133.0523 1.161975 +148.0758 100 +166.0864 32.29767 +204.1382 1.300964 +222.149 73.676126 +240.1596 15.2298 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +101.0606 100 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +58.0651 100 +70.0653 0.499448 +71.0731 0.881394 +85.0886 1.56136 +100.1121 84.944072 +180.0809 0.554976 +192.0809 0.780423 +193.0886 51.079052 +194.0961 0.601301 +206.0962 0.991762 +208.112 32.488992 +234.128 1.716021 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +58.0648 0.604474 +100.112 4.908536 +208.1113 0.145539 +295.2171 100 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +141.0708 0.676549 +143.0867 1.560364 +199.1126 2.744906 +225.1279 0.304929 +241.1592 0.229793 +267.1385 0.298385 +285.1493 3.855537 +303.1598 100 +321.1704 76.131902 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +65.0386 0.585208 +67.0543 1.958504 +68.0495 1.846286 +77.0386 6.113509 +79.0541 0.569717 +81.0698 1.700467 +82.0652 24.339312 +83.0492 0.873595 +83.073 4.684615 +84.0807 1.284729 +91.0542 10.882887 +93.0699 5.799763 +94.065 2.110691 +96.0807 3.224957 +100.0756 4.384155 +105.0335 88.04549 +108.0807 2.449384 +109.0651 0.811932 +119.0492 13.083055 +122.0964 8.938248 +124.1121 8.013493 +132.0808 2.317954 +135.068 1.361746 +140.0705 2.44456 +150.0914 15.295985 +168.1019 100 +272.1284 0.762287 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +67.0542 1.016498 +69.0698 2.295432 +79.0543 0.914581 +81.0699 2.773814 +91.0542 6.132369 +93.0699 1.0863 +95.0855 1.448809 +107.0493 0.517485 +107.0854 0.527653 +115.0543 0.489553 +119.0856 1.400289 +121.0648 23.360986 +128.0619 0.600125 +129.0697 0.703278 +132.057 6.168224 +135.0804 9.222208 +141.0694 1.37951 +144.057 5.123622 +145.0648 3.732418 +146.0726 0.536572 +147.0805 100 +157.0648 0.685465 +158.0725 4.435678 +159.0804 33.232066 +160.0884 1.449215 +161.096 3.891504 +166.078 0.985564 +170.0728 1.264639 +171.0805 96.169066 +172.0879 0.857111 +173.096 34.456969 +174.1034 0.735129 +181.1012 2.585505 +182.1089 1.171339 +184.0882 1.59398 +185.0959 2.941837 +187.1118 1.905256 +198.1039 27.649124 +199.1117 5.07982 +200.1194 1.824209 +209.1067 0.867371 +211.1123 0.650527 +213.1274 99.36399 +215.143 45.202217 +241.1584 1.219804 +272.2011 20.301872 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017811999981631743 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.0993 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +125.0147 0.802068 +179.0624 0.54263 +207.057 2.382289 +220.0884 1.906696 +238.0995 100 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +147.0806 1.625937 +160.1123 37.287775 +178.1228 100 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +58.0651 0.880727 +91.0542 0.989135 +93.07 0.232391 +117.0699 0.87988 +119.0856 17.552588 +129.0699 0.622231 +130.065 0.810566 +131.0856 0.513166 +144.0808 5.042365 +145.0887 100 +147.0804 2.859993 +158.0964 0.571894 +159.1045 0.459859 +160.1122 78.622281 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 +# InChIKey = MKXZASYAUGDDCJ-NJAFHUGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009579999982634035 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.2009 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +215.1429 0.856308 +272.2011 100 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +58.0652 0.422583 +91.0541 0.162984 +119.0856 4.497497 +129.0696 0.306899 +144.0808 0.704033 +145.0887 27.757284 +147.0805 5.85399 +160.1123 100 +178.122 4.111392 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +58.0652 0.401088 +119.0856 4.968741 +129.0699 0.288467 +130.0647 0.131139 +144.0805 0.396412 +145.0887 29.456139 +147.0805 6.317689 +158.0957 0.153646 +160.1122 100 +178.1226 4.9415 + +# SampleName = Mephedrone +# InChI = InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +# InChIKey = YELGFTGWJGBAQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1226 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001010000000000000000100000000010000000000000000001001000111110101010111111000000000000000000000000000 +58.0652 0.981074 +91.0544 4.326997 +93.0699 0.63591 +103.0544 0.588441 +104.0622 0.211399 +105.0701 0.358467 +116.0624 0.327906 +117.07 3.097551 +119.0857 20.821841 +129.0701 0.621955 +130.0653 2.648256 +131.0861 0.340235 +144.0811 22.336641 +145.0888 100 +147.08 0.481844 +158.0967 0.540329 +159.104 0.710586 +160.1124 21.518873 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.0652 0.169967 +65.0386 0.39282 +91.0543 100 +119.0856 15.531026 +150.1277 19.32417 + +# SampleName = Atomoxetine +# InChI = InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 +# InChIKey = VHGCDTVCOLNTBX-QGZVFWFLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000001000100100010000001110110100010011100001000001000011101111111011110111111000000000000000000000000000 +148.112 19.860048 +256.1696 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.03 0.640553 +79.9574 5.877369 +80.9652 9.632507 +116.0717 3.72845 +120.9964 1.087649 +138.0231 12.701168 +180.0339 100 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.065 7.561893 +59.0491 10.073399 +100.0755 3.343975 +122.0276 3.977065 +123.0109 100 +140.0371 14.852301 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04516800004239485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0482 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +58.0651 10.15249 +59.0491 9.087349 +100.0756 4.366261 +122.0272 3.567736 +123.011 100 +140.0376 18.779862 + +# SampleName = Acamprosate +# InChI = InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) +# InChIKey = AFCGFAGUEYAMAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002831999978525346 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0336 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100001001000000101110000000101010101011100011110000101000111000101110000011100001011111110010000000000000000000000000000 +79.9574 100 +80.9652 7.215692 +138.0227 1.031326 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +58.0652 0.429439 +84.0808 1.589218 +98.0965 0.94554 +112.1121 23.029205 +129.1383 0.346963 +138.0181 0.471309 +147.0308 0.441896 +149.047 2.854267 +150.0548 0.553378 +155.1184 0.413139 +168.0115 1.625295 +177.9953 0.288477 +196.0063 35.998546 +214.0167 12.548132 +242.0481 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +112.112 8.637849 +129.1389 0.718902 +155.1179 0.980168 +242.048 27.849589 +370.1797 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +84.0808 0.260578 +98.0962 0.502912 +112.1122 19.879677 +129.1386 1.28695 +149.0463 0.394549 +155.1179 0.941324 +196.0061 1.577252 +214.0168 1.227479 +242.0484 100 +370.181 8.317854 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +196.007 0.364239 +242.0503 0.649349 +277.1768 0.188206 +370.1799 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +112.1121 7.735765 +129.1386 0.675573 +149.0463 0.196912 +155.1179 0.679359 +242.0481 29.020428 +370.1799 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +58.0651 0.147221 +84.0806 0.235247 +98.0966 0.559159 +110.0965 0.128523 +112.1122 20.289945 +129.1386 1.161128 +149.0465 0.464611 +155.1179 1.151338 +196.0065 1.499776 +214.0169 1.381907 +242.0484 100 +370.1795 6.600206 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +220.1351 5.864193 +238.145 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +163.0646 11.523617 +190.1232 23.431021 +218.1186 100 +220.1343 39.367317 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +220.1343 100 +238.1446 53.206564 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +77.0386 2.430888 +105.0447 0.596982 +111.0264 1.071185 +113.0154 12.603501 +125.0154 49.697281 +134.0363 0.788712 +140.0263 10.890757 +141.0103 51.857102 +152.0263 46.812989 +169.0052 100 +170.0368 19.514464 +198.0315 9.071521 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04865599998993275 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.165 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +134.0243 100 +163.0519 87.986945 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +111.0265 0.660103 +125.0152 0.620181 +125.0419 0.458763 +152.0262 5.420727 +169.0051 1.4397 +170.0368 6.858275 +198.0319 100 +262.0452 0.793389 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04865599998993275 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.165 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +184.0437 24.948511 +340.133 59.896906 +368.1642 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04865599998993275 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.165 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +156.0124 66.733787 +184.0437 67.459328 +276.1733 100 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +152.0261 1.312412 +169.0044 0.493367 +170.0369 1.021186 +198.0315 8.072461 +308.0511 100 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +111.0262 0.912927 +125.0154 3.666987 +140.0261 1.061497 +140.053 0.333866 +141.0104 1.512974 +152.0262 26.0611 +169.0051 6.960485 +170.0368 20.54319 +198.0318 100 +262.0447 0.35413 +308.0507 25.460246 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0033439999924667063 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1795 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +242.0502 0.983273 +277.1769 0.215023 +370.1802 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04865599998993275 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.165 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +368.1661 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04865599998993275 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.165 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +156.0123 23.499208 +184.0432 29.310587 +368.1658 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +57.0699 0.87466 +77.0384 0.15056 +91.0542 0.182206 +103.0541 0.238298 +106.0653 0.291017 +120.0809 1.127739 +121.0648 1.846924 +130.0652 2.502053 +131.0492 0.326832 +133.0523 2.215787 +136.0759 0.528802 +148.0758 100 +166.0863 7.811267 +204.1383 0.222194 +222.149 3.977553 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +120.0807 0.647224 +121.0648 0.729688 +130.0653 1.528938 +133.0526 1.264691 +148.0759 100 +166.0864 33.491006 +204.1386 1.231465 +222.1491 75.265038 +240.1598 14.885539 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0013680000279236992 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.0361 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +262.0463 100 + +# SampleName = Amisulpride +# InChI = InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = NTJOBXMMWNYJFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04865599998993275 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.165 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000101001101011110111111001100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +134.0242 100 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +161.0602 0.113539 +170.1903 12.342176 +173.0465 0.301405 +186.0916 0.179682 +215.0943 0.707609 +222.0917 0.245792 +250.0863 0.10995 +252.0327 2.012205 +279.0897 0.191295 +292.1328 0.366999 +294.0793 17.802492 +295.0824 0.910546 +306.111 0.168325 +308.1282 0.808771 +309.1355 0.683751 +310.1433 3.733981 +311.1477 0.188113 +321.1367 0.202917 +321.1738 0.225394 +324.1594 4.298563 +325.1633 0.331807 +336.1589 1.320889 +348.1608 0.134111 +349.1666 0.329684 +350.1755 1.484519 +372.1261 2.095462 +379.2012 2.271465 +388.1212 2.910501 +393.2172 0.791801 +421.2481 3.899323 +422.2544 0.579699 +423.2644 0.8219 +428.1522 1.245785 +435.2641 100 +436.2673 9.244451 +449.2808 0.529026 +477.3124 0.488391 +478.3179 0.23071 +479.3265 2.884149 +501.2415 33.309264 +502.2443 3.151188 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +91.0539 0.14625 +178.0689 0.359175 +205.0797 100 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +161.0597 0.142268 +170.1902 11.749496 +173.0471 0.129183 +186.0548 0.162978 +186.0912 0.178165 +186.1852 0.154218 +214.0859 0.355967 +215.0941 0.627953 +222.0914 0.16065 +249.0788 0.199585 +252.0323 1.801963 +266.0804 0.111331 +279.0883 0.170073 +280.0966 0.127358 +292.1332 0.348532 +294.0792 18.91644 +295.0822 0.215619 +305.1049 0.189075 +308.1275 0.614758 +309.1355 0.78213 +310.1433 3.528146 +311.1463 0.106279 +320.1271 0.170441 +321.1347 0.16744 +321.1708 0.134932 +324.1588 4.839957 +325.1625 0.20101 +336.1587 1.365956 +348.1581 0.24669 +349.1669 0.283503 +350.1742 1.266012 +366.1912 0.207928 +372.1259 2.012079 +379.2011 2.45028 +388.1209 2.995195 +393.2167 0.73659 +421.2479 3.569289 +422.256 0.610038 +423.2636 1.043928 +428.1522 1.250876 +435.264 100 +436.2666 3.904196 +449.2789 0.438545 +477.31 0.593417 +478.3186 0.203563 +479.3259 2.648874 +501.241 34.759375 +502.2446 1.349699 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +57.0698 3.567358 +58.0651 99.726827 +70.0651 3.488356 +72.0808 4.271294 +84.0807 2.145963 +86.0964 9.87811 +100.1121 100 +105.0701 0.471469 +112.112 1.8937 +114.1276 14.706279 +118.0413 1.353533 +121.0283 7.993011 +121.0395 0.582094 +128.1433 6.627381 +130.0647 0.344261 +133.0284 1.632346 +142.159 9.859555 +144.0442 0.596434 +145.0521 3.233819 +146.06 2.332638 +147.044 4.658669 +158.0963 0.422886 +159.0674 0.99775 +161.0596 5.746022 +170.1898 0.783599 +172.039 1.01519 +172.0754 0.619357 +173.047 5.16644 +174.0549 4.271379 +186.0547 1.714516 +186.0911 0.618274 +215.0939 3.167651 +216.1016 1.632413 +220.0749 0.619973 +222.0906 0.547024 +233.0603 0.393334 +234.0911 0.330209 +236.0703 0.573925 +238.0861 0.60619 +248.071 0.413332 +249.0784 2.038977 +250.0862 2.300772 +251.096 0.332946 +252.102 0.481364 +262.0852 0.468153 +264.0645 0.52593 +264.1023 0.636893 +265.0733 2.135245 +266.0816 0.641211 +278.0813 0.694733 +280.0971 0.42067 +292.097 0.359028 +435.2703 0.849511 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +57.0698 6.392762 +58.0651 100 +70.0651 3.543699 +72.0807 3.321522 +84.0807 3.131965 +86.0964 8.213837 +91.0542 0.738828 +100.112 45.532966 +103.0542 0.647211 +105.0696 0.961559 +114.1277 7.073383 +116.0498 0.721552 +117.0569 1.013318 +118.0412 3.96587 +118.065 0.554218 +121.0283 14.591709 +121.0395 1.534911 +128.1432 3.010205 +130.0648 1.445586 +133.0283 1.585932 +142.1592 2.451879 +144.0442 1.646598 +144.0808 0.641061 +145.0521 4.524291 +146.0599 7.182206 +147.044 3.036084 +158.0598 1.016741 +158.0967 0.5182 +159.0676 0.821135 +161.0596 3.562476 +172.039 0.90081 +172.0758 0.577073 +173.0469 2.723707 +174.055 4.275806 +180.0805 0.728356 +186.0546 1.769364 +194.0961 1.10203 +196.0763 0.748765 +205.0646 0.957362 +220.0755 1.799072 +221.0846 0.780794 +222.0911 1.315283 +236.0704 1.437281 +238.0865 0.792118 +248.0701 0.632946 +249.0778 3.130232 +250.0863 1.718724 +262.0855 0.713479 +264.065 0.437144 +265.0727 1.194172 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +88.0217 9.286116 +91.0541 0.964883 +105.0703 0.700272 +117.0704 0.614275 +118.0653 1.629423 +127.0325 0.659124 +128.049 0.438897 +129.0701 4.819754 +144.0805 0.57459 +145.0762 14.979595 +146.0966 7.537568 +162.0378 0.421765 +176.0535 0.395651 +178.0688 100 +188.053 9.616318 +205.0798 54.719788 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +77.0387 15.533998 +105.0448 5.252607 +111.0266 1.667462 +113.0153 52.912366 +125.0153 70.450152 +134.0363 3.115823 +140.0263 16.628533 +141.0103 100 +152.0262 20.075243 +169.0051 57.488526 +170.0369 4.156554 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +88.0216 0.997687 +91.0539 0.288839 +105.0699 0.104718 +117.0698 0.268557 +118.0651 0.245201 +123.0263 0.152722 +129.0698 0.619411 +145.076 0.554314 +146.0965 1.858093 +150.037 0.120465 +178.0685 12.249078 +188.053 0.493794 +205.0795 100 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +435.2713 0.638451 +557.3043 100 +558.3064 8.334819 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +178.0693 0.611302 +205.0795 100 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03616200001488323 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.9723 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +78.959 100 +96.9695 61.992889 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03616200001488323 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.9723 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +78.959 22.79837 +96.9694 100 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +70.0649 8.229655 +101.9974 60.41299 +103.0416 7.703493 +104.0127 8.053152 +114.0337 32.033234 +142.0288 15.412726 +144.0444 15.461038 +159.0308 9.401562 +160.0026 9.908113 +160.0391 36.997336 +161.0471 11.623402 +170.0235 100 +171.0554 18.879657 +172.0391 23.265937 +185.0709 17.626434 +188.0344 28.291264 +196.1699 10.032957 +200.0347 10.434275 +201.0422 19.247014 +202.0497 15.393593 +204.9147 11.144594 +243.9249 8.513305 +256.8969 26.699863 +257.9411 20.356738 +269.9407 30.084042 +285.9363 41.228637 +295.92 26.098603 +313.9307 19.183875 +325.9326 12.682423 +383.8026 11.147464 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +205.0795 100 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +71.0489 100 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +80.9734 0.984853 +98.9839 100 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0144 100 +141.0263 6.259622 +195.9611 3.060479 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +59.0139 33.728321 +85.0293 20.766424 +101.0607 100 +141.071 9.203747 +303.16 74.419789 +321.1702 53.537792 +423.2384 7.176577 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +293.8964 0.687708 +314.9599 0.254298 +402.0331 0.488761 +474.9994 4.687248 +522.0726 1.79353 +546.9449 1.594083 +584.9047 0.571163 +602.9117 21.030313 +628.7916 4.456336 +647.9699 0.56884 +659.83 0.379211 +689.9815 1.510021 +712.8135 1.242193 +715.861 29.068345 +730.8279 2.588379 +733.8714 100 +769.8682 0.595307 +787.8793 0.864786 +799.8823 2.737829 +817.8926 54.133723 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +88.0216 9.365553 +91.0543 0.640563 +105.0699 0.549651 +117.0699 0.405095 +118.0652 1.602095 +127.0324 0.517549 +128.0496 0.275392 +129.0699 4.814838 +131.0729 0.208163 +135.0263 0.17106 +144.0808 0.580419 +145.0761 14.311363 +146.0964 8.371678 +150.0369 0.256337 +162.0373 0.619005 +176.0531 0.258959 +178.0686 100 +188.0528 9.619643 +205.0795 32.152644 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +57.0697 0.883901 +58.0651 53.724929 +70.0652 0.840198 +72.0808 1.611831 +84.0806 0.612681 +86.0965 4.773841 +100.1121 100 +101.1154 3.032195 +112.112 1.51951 +114.1277 12.901381 +121.0285 2.814572 +126.1275 0.239129 +128.1433 7.096923 +130.1586 0.342445 +133.0283 0.213562 +142.159 23.833693 +145.052 0.367824 +147.0439 2.121073 +161.0597 3.280053 +170.1901 1.864797 +173.0473 1.219867 +174.0554 0.829069 +186.0547 0.418554 +186.0911 0.309713 +215.094 4.384485 +216.1024 2.047732 +238.0858 0.408741 +249.078 0.315287 +250.0863 0.655633 +251.0949 0.218389 +252.0328 0.89824 +252.1016 0.228309 +262.0845 0.185263 +265.0733 0.642087 +266.0816 0.496311 +278.0807 0.892928 +279.0889 0.417356 +280.0957 0.829395 +292.0963 0.274977 +294.0793 1.243914 +306.1122 0.257856 +324.1586 0.308441 +336.1589 1.523596 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +59.0139 33.696497 +85.0297 17.892695 +101.0608 100 +141.0708 12.043358 +285.1502 3.99076 +303.1595 76.716192 +321.1705 38.485097 +423.238 4.601481 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +80.9732 3.582039 +98.9838 100 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +56.0493 0.242678 +58.0651 31.792292 +100.1121 100 +193.089 0.809713 +208.1119 21.860718 +250.1588 3.311358 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03616200001488323 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.9723 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +422.9653 100 +442.9705 4.079659 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03616200001488323 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.9723 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +78.959 100 +96.9696 82.105848 + +# SampleName = Spironolactone +# InChI = InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 +# InChIKey = LXMSZDCAJNLERA-ZHYRCANASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006503999998130894 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.2094 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000101000000000100001010000100000001001010001001000100110100001000111001000110011010111011010110101100111000000000000000000000000000 +417.2098 100 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +58.0651 58.540771 +100.1121 100 +193.0886 10.272006 +208.112 33.882333 +234.1271 0.870847 +250.1589 1.970499 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +59.0138 16.141391 +85.0299 10.833691 +101.0607 100 +141.0716 4.816174 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0145 17.539564 +158.041 100 +197.9675 4.518757 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +71.0492 42.675724 +99.044 100 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +101.0606 1.346949 +303.1606 4.29752 +321.1704 21.207959 +423.239 100 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0145 100 +158.041 23.088433 +195.9646 5.539794 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9838 100 +444.9854 5.824837 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9838 13.091686 +444.9854 100 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +57.0699 8.140241 +58.0651 100 +70.0651 3.272685 +72.0808 4.399356 +84.0808 3.064586 +86.0964 7.975592 +91.0542 1.31091 +100.112 46.703991 +103.0543 0.982565 +105.0702 1.056672 +112.1122 0.679827 +114.1277 6.795328 +116.0492 1.081061 +117.0576 1.711928 +118.0412 4.926685 +118.065 0.796883 +121.0284 13.093788 +121.0396 2.576473 +128.1433 2.307948 +133.0281 1.742342 +142.159 2.157248 +144.044 0.842931 +145.0522 4.250572 +146.06 5.237604 +147.0439 3.569454 +158.0601 1.358159 +159.0675 1.602552 +161.0594 2.916489 +172.0394 1.189145 +173.0469 3.158808 +174.0548 3.256234 +180.08 1.005199 +194.0958 1.143505 +196.0761 1.167521 +205.0648 1.168894 +220.0756 2.155648 +221.0836 0.974244 +222.0911 1.304652 +233.0586 0.895651 +234.093 0.792472 +248.0722 0.77051 +249.0786 2.087854 +250.0865 1.970934 +262.0823 0.546985 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +99.0441 100 +130.0416 6.034115 +141.0545 15.964615 +201.076 43.048979 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +58.0651 5.176754 +83.0289 0.643643 +84.0805 0.758937 +89.0386 0.961121 +103.0544 0.987146 +109.0448 100 +116.0495 18.719052 +121.045 1.936029 +123.024 1.461971 +128.0622 0.586243 +129.0696 2.394729 +130.0645 1.094432 +133.0448 1.626828 +139.0538 1.28079 +140.0493 5.610055 +142.0645 1.113138 +154.0645 1.510717 +155.0603 0.701612 +156.0809 2.144283 +159.0606 0.958056 +166.065 12.477983 +183.0599 0.832385 +189.07 0.580586 +190.0651 1.560545 +207.0608 1.262734 +208.0557 1.233286 +214.0657 1.345625 +215.0853 3.968655 +218.0604 2.537667 +221.0635 11.507039 +222.0716 3.403744 +227.0729 12.765111 +228.0804 0.72375 +233.0756 2.786428 +234.0712 23.683051 +235.0787 3.236407 +238.066 1.619742 +240.0812 4.437656 +241.0881 3.388596 +242.0965 1.830343 +245.0646 0.873807 +246.0711 15.515822 +247.0791 24.79075 +250.1034 1.74973 +261.0948 3.2832 +262.1019 3.795592 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +196.1652 6.948766 +293.8858 15.238631 +602.9128 47.631507 +733.871 12.970559 +835.9059 100 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +58.0651 5.157548 +84.0809 1.16138 +109.0448 100 +116.0494 13.717795 +121.045 0.676121 +123.024 0.937379 +130.0647 0.746181 +142.0654 0.627722 +144.0448 1.107541 +154.0658 0.605106 +156.0807 4.755879 +166.065 11.294485 +168.0802 0.781387 +184.0749 0.787487 +221.0635 5.649968 +222.0717 2.93059 +227.0729 1.848625 +234.0713 18.882111 +235.0915 3.941199 +236.0865 3.16409 +238.0664 4.123251 +242.0963 7.890483 +245.077 0.539414 +247.079 11.997765 +250.1027 4.05044 +260.0864 1.52539 +262.1025 61.22945 +280.1131 1.927937 +307.1604 4.661076 +325.1713 24.56901 + +# SampleName = Spironolactone +# InChI = InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 +# InChIKey = LXMSZDCAJNLERA-ZHYRCANASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006503999998130894 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.2094 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000101000000000100001010000100000001001010001001000100110100001000111001000110011010111011010110101100111000000000000000000000000000 +417.2086 100 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +59.0138 13.966642 +85.0297 11.610512 +101.0606 100 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +109.0448 30.090746 +116.0494 7.164369 +123.024 0.88904 +125.0395 0.118231 +130.0653 0.137421 +144.0443 0.483426 +156.0807 2.410274 +159.0604 0.574281 +166.065 3.935045 +168.0809 0.232582 +184.0755 1.005781 +221.0633 0.719228 +222.0713 0.30081 +224.0868 0.702064 +234.0711 4.166788 +235.0914 0.803827 +236.0868 0.896586 +238.066 0.709293 +242.0962 0.743463 +247.0791 0.634232 +250.1024 1.298543 +260.0865 0.230129 +262.1026 100 +280.113 23.329549 +307.1602 15.261769 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03616200001488323 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.9723 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +78.9591 16.540151 +96.9695 100 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0145 100 +141.0255 33.03149 +195.9604 11.115291 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +70.9951 0.109734 +86.0059 1.050942 +109.0634 0.265562 +110.0712 2.315356 +113.0168 12.69395 +119.9669 0.491575 +121.9823 0.159863 +131.9668 100 +142.0431 0.197608 +143.0511 0.908349 +146.9778 1.732438 +147.9615 0.225081 +147.9855 1.404653 +148.9933 0.625242 +152.0274 0.34541 +153.0224 0.154746 +167.0386 0.636441 +168.0464 26.126754 +169.0541 96.924103 +172.9809 1.439187 +174.9726 3.345828 +186.9965 0.365594 +188.0044 0.248184 +203.0153 0.542668 +204.023 3.924431 +206.0148 5.209196 +250.016 3.492331 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +58.0651 34.17014 +100.1121 100 +193.0881 0.735585 +208.1121 24.034781 +250.1588 4.043237 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +303.1598 5.533634 +321.1707 19.986448 +423.2383 100 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.030327999979817832 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.967 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +218.0316 100 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +109.0448 27.221245 +116.0495 5.716667 +123.0239 0.965443 +144.0442 0.472448 +156.0807 1.878281 +159.0602 0.763409 +166.065 3.228029 +168.0812 0.349925 +184.0753 0.979129 +221.0635 0.984928 +222.0707 0.253893 +224.0873 0.482407 +234.0711 4.574798 +235.0924 0.874412 +236.0865 0.660249 +242.0954 0.535408 +247.08 0.694095 +250.1024 0.626004 +262.1028 100 +280.1131 21.656128 +307.1605 14.635789 +325.1703 0.856022 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0144 100 +158.0409 21.864408 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +58.0651 4.928904 +83.0292 4.376573 +84.081 1.227101 +89.0385 3.562117 +103.0544 2.170096 +109.0449 100 +115.0541 1.509067 +116.0495 19.695631 +121.0452 1.247797 +123.0244 1.020305 +129.0445 1.108204 +129.0696 1.747291 +133.0451 1.686364 +139.0545 1.87155 +140.0495 11.464737 +141.0575 0.691368 +142.0656 1.006637 +146.053 1.402182 +154.0652 1.530418 +155.0609 1.913367 +156.0803 0.752194 +159.0604 0.787183 +166.0652 8.085046 +183.0603 1.972142 +190.0654 4.64707 +202.078 1.180102 +207.0606 4.955036 +208.0562 6.139647 +209.076 0.693899 +214.066 3.482617 +215.0853 3.432232 +218.0602 2.058876 +219.0479 1.154209 +220.0676 8.355361 +221.0637 15.491342 +222.0711 1.862249 +226.0661 0.966395 +227.073 16.109287 +228.0804 1.231866 +232.0563 1.336213 +233.0764 3.976476 +234.0713 12.766562 +235.0791 3.355682 +237.058 1.75034 +238.066 1.076599 +240.0807 7.2907 +241.0892 1.988801 +245.0634 5.287137 +246.0713 24.353901 +247.0792 12.400226 +248.0858 0.747388 +259.078 1.435612 +260.0862 2.111753 +261.0944 1.870074 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.030327999979817832 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.967 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +218.0317 100 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +56.0495 5.720221 +81.0447 0.458353 +96.0192 1.460797 +101.02 0.905734 +107.0294 1.562909 +127.0354 100 +134.04 5.952741 +138.0273 5.662746 +145.0259 8.811462 +151.0354 9.001985 +152.0503 0.994144 +153.0384 5.49975 +154.0463 32.343166 +157.0261 3.760625 +165.0258 1.696894 +165.0376 0.581951 +168.0379 5.638939 +169.0259 0.823043 +171.0414 1.604262 +174.0525 13.997252 +176.0422 0.385827 +193.0696 1.891459 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +58.0651 0.509257 +109.0448 14.695898 +116.0495 1.941664 +123.0242 0.263842 +156.0808 0.874581 +166.0652 1.454889 +234.0711 1.453654 +236.0865 0.259033 +238.0671 0.364437 +242.0959 0.264751 +250.103 0.403139 +262.1026 26.945762 +280.1132 2.02895 +307.1598 2.153912 +325.1711 100 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +80.9734 2.187063 +98.9839 100 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +80.9734 0.864687 +98.9839 100 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +58.0652 4.744851 +84.0812 1.454077 +109.0449 100 +116.0496 17.020004 +121.0447 1.622937 +123.024 1.41892 +129.0697 1.550039 +130.0648 1.036667 +140.0494 2.076599 +142.0653 1.415368 +144.0444 1.757568 +156.0809 4.322675 +159.0603 0.577888 +166.0652 12.515226 +203.0728 0.638855 +215.0853 2.782876 +216.0816 0.803146 +218.0608 2.209811 +220.068 1.760155 +221.0636 7.982223 +222.0717 5.851318 +227.0731 9.672263 +233.0764 1.402094 +234.0715 26.377112 +235.0916 2.961452 +236.0869 1.661437 +238.0665 4.478825 +240.0819 1.812322 +241.0892 1.995988 +242.0968 5.656701 +245.0753 0.686072 +246.0719 3.670001 +247.0792 24.000081 +250.1032 4.322083 +260.0871 1.787495 +261.0948 3.247769 +262.1025 16.387279 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +325.1712 100 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0145 75.543489 +158.0411 100 +195.964 8.736433 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +58.0651 5.193113 +72.0807 0.334713 +83.0291 3.531281 +84.0807 0.645376 +89.0386 2.585041 +97.0447 0.61249 +103.0542 1.65577 +109.0448 100 +115.0542 1.796423 +116.0495 18.160487 +121.0447 1.338412 +123.024 1.226136 +123.0605 0.509478 +128.062 1.013547 +129.0446 1.355095 +129.0699 1.774973 +130.0651 0.87972 +133.0448 1.608963 +139.0542 2.969973 +140.0494 11.610172 +141.0573 1.038553 +142.0651 0.875352 +146.0526 0.670861 +153.0573 0.48472 +154.065 1.309831 +155.0603 1.744913 +156.0809 0.594135 +159.0605 0.68559 +166.065 7.480733 +183.0604 1.968553 +189.07 0.922906 +190.065 4.81122 +195.0603 1.805148 +196.0681 0.54276 +202.0648 0.463093 +202.0775 1.045617 +207.0604 4.357438 +208.0556 7.108451 +209.076 0.363826 +214.0651 3.313776 +215.0854 3.382705 +218.0602 1.16265 +219.0476 0.901859 +220.0556 1.777847 +220.0682 6.186411 +221.0634 13.551901 +222.0711 1.822766 +226.0647 0.759477 +227.0728 16.211237 +228.0807 1.498017 +232.0557 1.850283 +233.0632 1.135171 +233.0759 3.610748 +234.0712 11.982963 +235.0791 2.762891 +237.0583 1.445725 +238.0661 0.377525 +240.0807 5.988515 +241.0884 1.676193 +242.096 0.484191 +244.068 1.199057 +245.0633 5.058807 +246.0712 24.957995 +247.079 12.913612 +248.087 0.406683 +259.0789 1.210516 +260.0867 2.70194 +261.0946 1.604427 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +54.0338 0.659173 +57.0447 0.874442 +63.9948 0.255456 +70.995 2.001483 +78.9402 0.354928 +86.0059 2.702123 +87.0137 0.172887 +87.9951 0.156163 +96.056 0.221608 +97.0636 0.149187 +98.0712 0.146117 +108.0557 0.289903 +109.0635 0.859574 +110.0713 24.253694 +111.0791 9.23077 +112.0092 0.529705 +113.0169 47.571827 +115.033 0.114739 +118.959 0.206138 +119.967 1.845371 +121.9824 0.40903 +125.082 0.432899 +126.0116 0.293172 +127.0199 1.518371 +131.9671 100 +132.9747 1.888549 +135.0666 0.208696 +138.0122 0.326203 +142.0433 2.445932 +143.0512 0.543569 +145.9698 0.146093 +146.9778 3.957747 +147.9857 4.521412 +149.9767 0.109904 +152.0275 0.441383 +153.023 1.957156 +154.0308 0.243916 +167.0386 1.960381 +168.0463 4.353912 +169.0542 32.368603 +171.9733 0.517776 +172.9808 1.71015 +174.9728 3.920779 +203.0158 0.115319 +206.0147 0.190441 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +54.0338 1.452354 +57.0447 1.773071 +58.9951 0.203554 +59.9902 0.381311 +61.9793 0.169237 +63.995 0.193353 +68.0371 0.265967 +69.0447 1.103399 +70.995 8.418875 +78.0106 0.315936 +78.9403 0.67028 +79.0292 0.268362 +81.0446 0.445415 +82.0528 0.232942 +83.0605 0.635963 +86.0059 5.643987 +87.0138 0.495593 +87.9948 1.125528 +90.0105 0.335056 +95.9905 0.17483 +96.0556 1.565135 +97.04 0.209898 +97.0635 0.253462 +98.0059 0.239439 +98.0711 0.470414 +99.0011 0.573101 +100.0093 0.225198 +101.0167 0.313422 +108.0557 0.82668 +109.0636 0.881471 +110.0713 30.333139 +111.0791 19.795441 +112.009 0.809761 +113.0168 64.57924 +115.0323 0.374374 +118.959 0.454502 +119.9669 3.267012 +121.9823 0.367376 +123.0668 0.159654 +125.0823 0.971422 +126.0121 1.406636 +127.02 1.152699 +128.0274 0.159659 +128.0405 0.17529 +131.9671 100 +132.9747 4.372449 +134.9545 0.336925 +135.066 0.282175 +138.0119 0.609175 +142.0433 2.618657 +143.0518 0.198834 +146.9778 4.530295 +147.9619 0.167224 +147.9857 2.88046 +152.028 0.222056 +153.0229 2.698923 +154.031 0.586714 +167.0386 2.225305 +168.0469 1.344555 +169.0544 10.549253 +171.9731 1.027046 +172.9806 0.67828 +174.9727 3.33959 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9758 100 +165.0239 75.78181 +248.0016 55.372976 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9756 100 +150.0008 60.051473 +165.0248 42.774122 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +70.9949 0.116499 +78.9406 0.112476 +86.0058 1.177293 +109.0632 0.279671 +110.0713 2.562999 +111.0787 0.144981 +113.0168 11.399663 +119.9668 0.544107 +131.9669 99.37916 +142.0429 0.218209 +143.051 0.839164 +146.9779 1.704604 +147.962 0.243697 +147.9857 1.589822 +148.9934 0.561332 +152.0276 0.3693 +167.0387 0.572896 +168.0465 26.13334 +169.0543 100 +172.9809 1.541665 +174.9726 3.391973 +186.9966 0.281839 +188.0048 0.20186 +203.0157 0.418679 +204.0231 4.237531 +206.0148 5.370831 +250.0161 3.531519 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +88.0216 0.781359 +91.0539 0.368884 +105.0702 0.200161 +117.0697 0.254188 +118.0651 0.255093 +123.0261 0.217972 +129.07 0.721181 +144.0811 0.14541 +145.0759 0.609501 +146.0964 1.857854 +150.0365 0.113995 +178.0685 11.913894 +188.0527 0.346425 +205.0796 100 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +61.0106 0.601865 +88.0216 3.260128 +91.0542 3.306867 +103.0545 0.452356 +105.0699 2.580631 +115.0542 0.229658 +117.0574 0.605135 +117.07 3.507805 +118.0652 3.25534 +119.0856 0.528891 +123.0264 4.210833 +127.0322 0.22638 +128.0619 0.392627 +129.07 5.831304 +131.0729 1.151105 +132.0807 0.352644 +135.0266 0.659753 +144.0805 1.260448 +145.076 2.801996 +146.0966 8.927821 +150.0374 1.349137 +178.0687 61.790679 +188.0528 1.412312 +205.0796 100 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +99.044 24.318784 +130.041 13.601987 +141.0545 10.716938 +201.0758 100 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +56.0493 0.521932 +58.0651 100 +70.0651 0.554115 +71.073 1.767199 +85.0886 2.19355 +91.0542 0.710005 +100.1121 39.625831 +180.0809 0.940537 +192.0806 4.086043 +193.0885 66.904004 +194.0964 0.907378 +206.0965 1.113581 +207.1038 1.013112 +208.1119 12.573334 +234.1277 1.766989 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +58.995 1.323612 +59.9902 0.79091 +61.0106 5.208337 +74.0059 1.90013 +77.0386 2.605335 +79.0543 6.068175 +86.0059 3.162849 +88.0216 4.658096 +91.0543 92.827413 +103.0324 1.170497 +103.0542 17.090879 +104.0495 1.840911 +104.062 4.030602 +105.0699 23.638124 +106.0651 1.677249 +115.0542 9.946718 +117.0573 15.912155 +117.0699 25.790222 +118.0652 28.153875 +119.0729 1.7529 +119.0855 3.208701 +120.0808 1.870952 +123.0263 72.661342 +127.0323 0.772732 +128.0495 3.019192 +128.0621 17.276847 +129.0699 22.767189 +130.0651 14.359395 +131.073 11.827594 +132.0808 8.862123 +135.0263 7.274649 +144.0808 9.52867 +145.076 2.834867 +145.0887 0.618179 +146.0601 1.537446 +146.0965 11.405343 +148.0216 1.957531 +150.0372 7.589354 +155.0604 6.739973 +178.0686 100 +188.0526 2.238327 +205.0793 23.685888 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +71.0493 5.902789 +99.044 100 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +71.0493 2.520578 +99.044 100 +141.0544 2.976657 +201.0758 6.308929 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +71.0493 5.359583 +99.044 100 +130.0418 3.924882 +201.0764 5.022985 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +99.044 100 +130.0411 7.265902 +141.0545 16.56622 +201.0755 32.507944 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +99.044 19.927749 +130.0411 15.966864 +141.0547 6.165215 +201.0755 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +148.0757 2.405658 +166.0865 4.846253 +204.1392 0.270257 +222.1493 100 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +59.0137 44.885018 +101.0609 100 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +138.0274 0.398384 +154.0462 0.493199 +174.0525 5.640642 +193.0696 32.263718 +235.0804 100 +391.0988 9.744451 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +293.8979 1.064848 +325.9344 0.286633 +402.0308 0.882117 +416.9958 0.378602 +474.9992 4.164098 +522.0732 1.477534 +546.945 1.553882 +584.9017 0.776043 +602.9116 21.242229 +628.7921 4.446548 +647.9705 0.696249 +659.8334 0.592347 +689.9801 1.518631 +712.8141 0.748891 +715.8609 31.064238 +730.8245 2.409169 +733.8716 100 +769.8734 0.609268 +787.881 0.830079 +799.8821 2.80594 +817.8929 51.713008 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +57.0699 0.194924 +58.0651 31.745526 +70.065 0.390397 +72.0808 0.673238 +86.0964 2.496671 +100.1121 100 +101.1154 2.024355 +112.1121 1.486115 +114.1277 13.694463 +121.0283 0.495123 +126.1279 0.322101 +128.1434 7.335273 +130.159 0.751942 +142.1591 50.376178 +143.1623 1.476926 +161.0597 1.786052 +170.1903 13.661467 +186.1852 0.131716 +214.0864 0.36556 +215.0939 1.396955 +216.1022 0.743355 +252.0324 0.805929 +266.0809 0.172835 +278.0808 0.502927 +279.0886 0.362906 +280.0966 0.303201 +294.0792 7.817501 +295.0821 0.374911 +305.1035 0.265499 +308.1276 0.836492 +309.1355 1.176654 +310.1435 1.13027 +320.1283 0.236905 +321.1353 0.396811 +321.1731 0.196572 +322.1445 0.14719 +324.1591 1.197807 +336.1593 2.706032 +348.158 0.222991 +349.1662 0.144253 +350.1753 0.326498 +379.2015 1.596894 +388.1205 0.749909 +393.217 0.872809 +421.2497 0.332256 +435.2639 14.046469 +436.267 1.275114 +449.282 0.125079 +477.3101 0.223108 +501.2411 1.716687 +502.2418 0.188034 +557.3023 9.364202 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +325.9584 3.529558 +544.9787 100 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +58.065 0.420583 +100.1121 2.311026 +114.1276 0.273735 +128.1433 0.23959 +130.1588 0.101406 +142.159 3.907725 +170.1902 3.695551 +294.0791 0.745205 +379.2017 0.14014 +421.2503 0.110712 +435.2636 6.725419 +436.267 0.505465 +501.2409 0.95608 +502.2417 0.107621 +557.3045 100 +558.307 10.96266 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +205.0796 100 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +58.995 2.259022 +59.9904 1.141687 +61.0107 6.414184 +74.0059 2.748586 +77.0386 2.425207 +79.0543 5.945928 +86.006 3.497285 +88.0217 5.986449 +91.0543 97.705447 +103.0544 19.592805 +104.0498 2.319083 +104.0622 4.738183 +105.07 26.994211 +106.0653 1.445766 +115.0543 10.560069 +117.0574 17.939482 +117.07 26.899313 +118.0653 30.047624 +119.0724 1.239439 +119.0855 3.129634 +120.0808 1.897591 +123.0264 75.57293 +128.0497 4.077048 +128.0622 19.660544 +129.07 24.280954 +130.0652 15.733697 +131.073 12.486137 +132.0809 10.308475 +135.0265 8.549361 +144.0809 11.717419 +145.0761 3.280568 +145.0885 1.340382 +146.0599 1.350087 +146.0966 12.229953 +148.022 2.077554 +150.0373 9.497159 +155.0605 5.713552 +178.0686 100 +188.0531 1.398459 +205.0791 22.93626 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0794 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +58.9951 0.427977 +61.0106 2.080331 +74.0059 0.955349 +77.0384 0.35536 +79.0543 1.100765 +86.0059 1.484052 +88.0216 3.984198 +91.0543 22.42871 +103.0542 3.576787 +104.0498 0.704229 +105.0699 10.189784 +106.0652 0.563556 +115.054 1.635402 +117.0574 4.775336 +117.0699 13.063785 +118.0652 12.151837 +119.073 0.744995 +119.0852 1.463434 +120.0806 0.391512 +123.0263 25.923291 +128.0497 1.092748 +128.0622 3.571571 +129.07 14.773229 +130.065 2.452627 +131.073 4.74485 +132.0808 2.792147 +135.0264 3.596177 +144.0809 4.389521 +145.076 2.980048 +146.0965 13.075244 +148.0218 0.877296 +150.0371 5.559948 +155.0603 1.013573 +178.0686 100 +188.0532 1.907718 +205.0794 55.035079 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +80.9733 2.974676 +98.9838 100 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +71.0491 3.868398 +99.044 100 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03616200001488323 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.9723 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +96.9693 100 +442.9737 20.939244 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03616200001488323 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.9723 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +96.9696 100 +205.0149 30.826798 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +58.0651 100 +85.0886 1.193143 +100.1121 81.422874 +193.0886 47.353726 +207.1034 0.740116 +208.1121 33.105104 +234.127 1.349579 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +71.0493 7.157769 +99.044 100 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +56.0493 0.832985 +58.0651 100 +70.065 0.97254 +71.0728 1.384333 +85.0885 2.97438 +91.0542 0.992715 +100.1121 35.407125 +180.0813 1.540478 +192.0805 3.684397 +193.0885 64.770973 +207.1042 1.70451 +208.112 13.479153 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +71.0491 16.506975 +99.044 100 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +71.0492 9.547102 +99.044 100 + +# SampleName = 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine +# InChI = InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 +# InChIKey = NWJBWNIUGNXJGO-RPULLILYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1096 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010010101010010011111000000110010100001011111001100010110110111110010111110101111110111000000000000000000000000000 +99.044 100 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +100.1121 5.322783 +208.1128 0.218365 +295.217 100 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03616200001488323 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.9723 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +78.9589 29.31991 +96.9694 100 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03616200001488323 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.9723 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +78.959 67.35082 +96.9696 100 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +88.0757 9.581279 +196.1703 4.076774 +314.9606 2.454715 +321.1081 8.727432 +339.1221 3.309434 +400.9995 41.425512 +416.9977 4.205412 +431.01 10.187073 +449.0205 23.714494 +474.9993 44.929523 +554.8914 7.438062 +602.912 100 +625.7469 6.409831 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03616200001488323 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.9723 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +78.9591 18.072373 +96.9695 100 +205.0148 15.431339 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9841 13.069239 +544.9795 100 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +88.0756 14.849083 +101.9973 14.533353 +149.0015 12.014214 +160.0396 16.352155 +161.0471 9.74132 +170.0237 100 +171.0554 15.348888 +172.0388 16.524039 +185.0711 20.616345 +186.0188 15.87856 +187.0262 32.691511 +188.0341 50.841745 +196.1675 16.502097 +200.0342 47.134045 +201.042 24.02599 +202.0499 13.546543 +205.0371 17.470012 +213.0659 14.307222 +215.0814 23.629193 +218.0445 31.944851 +243.0752 9.365248 +256.8968 12.566437 +269.9402 32.051516 +273.0875 16.663619 +275.1015 12.33604 +285.9361 65.284889 +293.9026 18.21911 +295.9199 26.215989 +297.9348 13.742198 +299.952 17.513897 +313.9311 70.095207 +317.9626 45.979008 +325.9319 16.864151 +328.9183 32.564731 +339.9092 15.150185 +343.941 49.299664 +357.9199 13.713551 +383.8011 55.510654 +385.817 18.014311 +423.8314 23.910181 +439.7908 44.573459 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +88.0759 7.433176 +196.1676 4.912111 +293.8855 9.715251 +321.1083 8.356272 +325.9293 3.321751 +369.9199 2.873723 +400.9993 45.045629 +405.9435 3.703392 +416.9975 4.606086 +426.9779 3.221847 +431.0103 9.393357 +449.0201 33.533734 +456.9907 5.598968 +474.9996 50.265708 +497.8318 3.799733 +554.8892 8.396913 +584.9022 7.603352 +602.9118 100 +625.7443 4.86726 +628.7913 9.12684 +689.982 5.769144 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +88.0758 12.295047 +170.0236 9.553581 +200.0334 7.855263 +201.0416 6.370084 +218.045 12.975548 +243.0776 7.403655 +245.0921 7.60382 +273.0866 27.690497 +275.1034 13.759838 +293.9028 18.378782 +297.9352 7.677647 +313.9304 10.097859 +317.9626 20.886103 +321.1078 16.166768 +328.9176 16.142056 +339.9102 19.446332 +343.9417 36.311826 +358.9278 6.49179 +361.9522 12.088085 +369.9197 9.806877 +387.9325 20.061347 +400.9991 100 +405.9424 14.52992 +423.833 12.685493 +426.9786 20.711576 +431.0097 24.378189 +439.791 27.478902 +449.0208 8.254976 +451.8251 5.482621 +456.9937 6.715431 +457.7987 7.19206 +497.8327 46.186969 +554.8906 39.934884 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +76.018 9.935159 +89.0387 13.82503 +101.9974 100 +103.0417 24.433608 +104.0127 11.94827 +104.0498 9.981602 +114.0337 44.888627 +115.0417 19.496395 +116.0499 9.68151 +142.0291 18.354381 +143.0368 16.096553 +159.0316 14.828906 +160.0394 37.957952 +170.0238 41.93654 +172.0392 36.085359 +177.9149 19.121281 +188.0338 17.998321 +188.9198 17.581528 +201.9149 10.869371 +202.0494 12.312666 +204.9137 13.536847 +242.9181 10.608578 +257.9403 13.617229 +269.9409 18.640182 +293.9003 50.748739 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +109.0444 0.277281 +325.1713 100 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +139.0308 0.103333 +164.0387 0.14749 +199.0156 0.157953 +251.0024 74.531933 +256.0649 0.106435 +263.0023 0.158172 +273.0312 0.136968 +291.0337 7.596995 +301.0626 0.171996 +309.0078 0.281714 +309.0443 0.362885 +323.0233 0.295198 +337.039 100 +348.029 0.187157 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +56.0494 5.657712 +127.0353 13.600743 +134.0402 1.038651 +137.0319 0.552194 +138.0272 7.729999 +145.026 1.355605 +150.0271 1.079375 +154.0463 30.219512 +165.0377 0.937675 +168.0381 2.670162 +171.0415 9.602047 +174.0526 100 +176.0437 1.128299 +193.0695 45.232283 +235.0802 3.662311 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.984 100 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.030327999979817832 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.967 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +218.0317 100 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +77.0384 1.518575 +79.0541 2.423422 +91.0542 22.647569 +93.0698 12.595025 +103.0542 2.789288 +105.0449 1.037636 +105.0697 18.806196 +109.0646 1.611182 +119.0602 13.836069 +121.0647 2.343345 +123.0802 1.188283 +133.0647 53.069868 +133.0758 11.897571 +149.0595 100 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +70.0402 0.215194 +139.0307 0.2871 +163.0315 0.134508 +164.0385 0.583581 +188.0252 0.103576 +188.0413 0.166241 +210.0455 0.114504 +251.0026 100 +264.9823 0.275271 +279.0343 0.359081 +291.0337 5.442981 +295.999 0.11104 +309.0077 0.238075 +309.0459 0.138655 +323.0232 2.268624 +337.0391 23.636023 +348.0292 0.15846 +406.073 21.784565 +408.0765 0.134516 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +56.0494 11.723247 +81.0451 0.863734 +127.0354 100 +134.04 7.573763 +137.0322 1.121738 +138.0273 14.353596 +145.0259 8.175807 +150.0272 5.057163 +151.0354 12.966354 +152.0509 2.063863 +153.0384 4.082974 +154.0463 88.427012 +157.026 3.724166 +165.0383 2.265528 +168.0379 12.492405 +171.0416 9.774924 +174.0525 94.873336 +193.0695 21.165477 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0142 12.709938 +158.0409 100 +197.9679 6.90587 +380.9809 63.332804 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +50.015 0.378463 +51.0229 1.802386 +53.0021 0.383766 +70.0399 0.616882 +74.0149 0.403487 +75.0229 10.974653 +77.0386 1.045464 +79.0179 0.669027 +80.0256 0.551183 +84.0557 0.224413 +84.9839 0.520166 +86.9996 6.293244 +88.9789 0.568288 +89.0385 0.565696 +93.0334 0.602566 +98.9996 1.228778 +103.0542 0.259671 +105.0446 0.403181 +110.9996 20.403508 +114.9945 0.730233 +115.0541 0.729389 +116.0621 0.354665 +117.0698 0.46802 +124.0074 0.57684 +125.0154 0.381591 +126.9944 0.285506 +128.062 1.180323 +129.0101 3.917332 +129.0698 2.954671 +137.9865 0.526137 +139.0057 100 +140.0027 0.694135 +141.0102 46.745894 +149.0152 2.877045 +151.0541 2.723997 +152.062 46.043919 +153.0699 47.052273 +154.9893 1.645786 +162.0229 1.893828 +169.0648 0.265646 +173.0152 4.37219 +174.023 2.03591 +179.0602 1.867264 +180.057 0.587215 +181.0647 20.534473 +182.9762 2.529813 +186.0232 0.469451 +187.0308 7.169225 +188.0387 61.53787 +195.9581 0.246908 +202.0179 12.985644 +208.9918 5.890408 +215.0257 10.106244 +216.0335 2.013459 +223.0074 9.107674 +228.0338 0.430846 +236.9867 0.562131 +251.0022 10.502778 +261.9951 0.350457 +264.9816 6.15988 +408.0737 0.226508 + +# SampleName = Perfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) +# InChIKey = AYLOUUCBACYHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017651999996814993 +# MSLevel = MS2 +# IonizedPrecursorMass = 555.9517 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001001100101100000101000100000001100000100000110000101010110000100001000011101000111010101110000010100101111111010010000000000000000000000000000 +77.9654 96.555634 +555.9528 100 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +55.0289 0.602969 +56.0495 11.056168 +81.0446 0.711571 +96.0192 0.677222 +107.0294 0.726616 +127.0355 100 +134.04 7.092909 +137.0321 0.746931 +138.0275 15.80314 +145.0261 8.664858 +150.0274 4.278402 +151.0355 12.91222 +152.0512 1.267792 +153.0387 3.843032 +154.0464 85.92879 +157.0262 4.480025 +165.0383 1.55061 +168.0381 10.004481 +169.0264 0.750202 +171.0417 10.645307 +174.0526 91.067133 +176.0429 1.012393 +193.0697 21.266776 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +54.0338 0.123023 +57.0447 0.500787 +63.9946 0.202468 +69.0445 0.133423 +70.9949 0.278393 +78.9402 0.105902 +86.0059 2.005913 +87.0136 0.108209 +109.0634 0.691219 +110.0713 12.2842 +111.079 1.710557 +112.0085 0.158177 +113.0168 29.796814 +118.959 0.117778 +119.9668 1.08107 +121.9826 0.330239 +127.0198 0.626547 +131.967 100 +132.9746 0.628826 +135.0666 0.19238 +141.0352 0.186622 +142.0434 0.870354 +143.0511 1.034408 +146.9778 2.78522 +147.9856 4.640568 +148.9929 0.182401 +152.0277 0.372779 +153.0227 0.905956 +167.0384 1.462197 +168.0464 14.116479 +169.0544 70.09226 +171.9734 0.145513 +172.9809 2.046799 +174.9727 4.769981 +203.0149 0.296063 +204.0228 0.965605 +206.015 0.692941 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +56.0494 4.649599 +81.0443 0.252109 +127.0354 14.355466 +137.0317 0.480403 +138.0273 7.131064 +145.0259 1.242115 +150.0271 1.299671 +151.0353 2.884862 +152.0503 0.248256 +153.0385 0.563463 +154.0463 29.308024 +164.0426 0.274501 +165.038 1.068624 +168.0379 2.644243 +171.0416 10.105429 +174.0525 100 +176.0428 0.639504 +193.0695 44.75593 +199.0371 0.555656 +235.0797 4.028739 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01675599997952304 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2027 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +149.0609 100 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +55.0542 1.33521 +72.0808 4.681364 +77.0386 0.265866 +79.0543 0.898002 +91.0542 17.436475 +93.0699 1.63427 +98.06 3.952911 +103.0542 2.62274 +104.062 1.764902 +115.0542 0.637397 +116.0706 3.19328 +117.0699 16.15296 +119.0854 100 +120.0889 0.112164 +131.0605 0.561435 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +149.0591 4.099855 +313.1543 100 + +# SampleName = Perfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) +# InChIKey = AYLOUUCBACYHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017651999996814993 +# MSLevel = MS2 +# IonizedPrecursorMass = 555.9517 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001001100101100000101000100000001100000100000110000101010110000100001000011101000111010101110000010100101111111010010000000000000000000000000000 +555.9515 100 + +# SampleName = Perfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) +# InChIKey = AYLOUUCBACYHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017651999996814993 +# MSLevel = MS2 +# IonizedPrecursorMass = 555.9517 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001001100101100000101000100000001100000100000110000101010110000100001000011101000111010101110000010100101111111010010000000000000000000000000000 +77.9654 91.266964 +168.9892 100 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +55.0542 0.179613 +72.0808 2.261531 +91.0541 0.463979 +98.0601 6.178818 +114.128 0.112356 +116.0707 21.318006 +117.0699 0.739429 +117.1023 2.526449 +119.0854 100 +120.0895 0.116674 +144.0656 1.808592 +158.1176 0.842816 +186.1126 0.578668 +203.1438 0.696241 +235.1811 0.163506 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +127.0356 0.302946 +134.0403 0.108871 +138.0274 0.389975 +150.0272 0.122082 +154.0464 0.654415 +174.0525 5.533753 +193.0696 33.470526 +235.0802 100 +391.0986 9.444584 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +53.0386 0.240862 +55.0542 1.680128 +65.0385 0.352465 +72.0808 7.322493 +77.0386 2.014539 +78.0466 0.243 +79.0542 3.204769 +91.0543 53.700527 +93.0699 5.93693 +98.06 3.48496 +102.0466 0.238949 +103.0542 13.164789 +104.062 9.491967 +105.0448 0.890004 +109.065 0.177728 +115.0542 3.639038 +116.0707 1.437215 +117.0699 39.103366 +119.0855 100 +131.0604 1.898436 +186.1108 0.204373 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01675599997952304 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2027 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +105.0713 2.939039 +149.0608 100 +165.0559 2.256364 +367.2015 10.377746 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +55.0542 0.864058 +72.0808 3.332337 +79.0542 0.136313 +91.0543 3.861267 +93.0699 0.253082 +98.0601 4.579906 +103.0544 0.284368 +104.0618 0.160773 +116.0707 6.715183 +117.07 4.362096 +117.1025 0.404863 +119.0855 100 +203.1416 0.106017 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +51.0228 1.171475 +70.0402 0.594735 +75.0229 1.369789 +77.0387 0.631029 +79.0178 0.741959 +86.9995 4.065316 +93.0338 0.452124 +98.9995 0.916937 +105.0335 0.376031 +110.9995 10.252477 +114.9947 0.574362 +115.0542 0.468719 +128.062 0.506573 +129.01 2.518218 +129.0699 5.159725 +139.0057 68.454218 +140.0024 0.551618 +141.0102 35.722409 +149.0151 1.425369 +151.0542 1.179226 +152.062 41.019093 +153.0698 32.223757 +162.023 0.596793 +173.0151 1.186401 +174.0225 0.644495 +179.0602 1.638487 +180.0567 0.552875 +181.0648 23.867344 +182.9759 1.637227 +187.0308 15.702909 +188.0387 96.884054 +202.018 7.311329 +208.9917 3.665088 +215.0258 14.960579 +216.0335 5.931521 +223.0075 32.395103 +251.0028 100 +261.9953 0.525378 +264.9816 22.368548 +273.0319 0.32881 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999981836634 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.1594 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +57.0699 0.965159 +91.0538 0.259515 +103.0538 0.230379 +106.0653 0.255788 +120.0809 1.135049 +121.0649 1.844011 +130.0651 2.363779 +131.0488 0.297009 +133.0521 1.986944 +136.0759 0.580005 +148.0758 100 +166.0864 7.766977 +222.1494 4.058558 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +55.0542 0.712415 +72.0808 2.903022 +79.0542 0.138339 +91.0543 3.672054 +93.0699 0.21743 +98.0601 4.35515 +103.0543 0.284101 +104.062 0.161334 +115.0542 0.113686 +116.0707 6.148436 +117.0699 3.98822 +117.1023 0.306655 +119.0855 100 +120.0888 0.128829 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +55.0542 0.307344 +72.0808 2.789074 +91.0541 0.604383 +98.06 6.153627 +116.0707 9.87181 +117.0699 0.850655 +117.1022 1.131005 +119.0854 100 +158.1173 0.143882 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +72.0808 0.724597 +91.0542 0.464136 +98.0601 1.691028 +116.0707 32.419614 +117.07 0.6104 +117.1022 3.093608 +119.0855 100 +120.0889 0.209269 +136.1122 0.427735 +144.0656 23.951756 +158.1175 3.87038 +161.092 0.826189 +186.1126 29.854521 +203.1392 30.494018 +235.1806 0.384709 +321.2171 15.721199 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01675599997952304 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2027 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +105.0711 1.330744 +149.0611 100 +165.0558 5.480789 +204.1396 2.52497 + +# SampleName = N-Ethylperfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) +# InChIKey = CKRXVVGETMYFIO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017523999986224226 +# MSLevel = MS2 +# IonizedPrecursorMass = 583.983 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001000100101100000100000100000001000010100100110000101010110000101011000011101000101010101110000010100001111111110010000000000000000000000000000 +168.989 100 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +98.0601 3.997148 +115.0543 0.233888 +116.0706 40.386422 +117.0699 0.933199 +117.1022 1.052176 +119.0856 20.537677 +136.112 0.410683 +144.0656 26.923109 +158.1175 6.121131 +161.092 0.506969 +186.1125 33.656898 +203.139 100 +235.1807 0.222129 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01675599997952304 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2027 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +149.0607 100 +204.139 6.682646 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +77.0383 9.699103 +79.0544 8.920463 +91.0541 100 +93.0699 14.19908 +103.0543 12.018752 +105.0697 83.492287 +119.0602 32.170684 +133.0647 42.656902 +133.0758 29.962221 +149.0595 57.778859 + +# SampleName = N-Ethylperfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) +# InChIKey = CKRXVVGETMYFIO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017523999986224226 +# MSLevel = MS2 +# IonizedPrecursorMass = 583.983 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001000100101100000100000100000001000010100100110000101010110000101011000011101000101010101110000010100001111111110010000000000000000000000000000 +525.9781 100 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 +444.9853 24.210214 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +53.0384 0.240533 +67.0542 0.322347 +77.0386 3.666319 +79.0544 0.113334 +91.0543 9.063277 +93.07 18.348101 +94.0777 0.159937 +95.0491 0.224239 +95.0855 0.199316 +103.0543 0.340887 +105.0448 1.250367 +105.0697 0.150603 +107.0492 3.125865 +109.0647 0.298862 +121.0649 100 +122.0727 47.164683 +123.0804 1.479703 +125.0418 0.171084 +141.0734 0.190625 +153.0369 1.412536 +154.0447 3.061512 +169.0677 5.024312 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +77.0389 0.290746 +91.0542 0.888822 +93.0699 2.264072 +121.0647 37.683124 +122.0726 4.839593 +123.0804 0.584853 +141.0732 0.25653 +153.0368 0.281527 +154.0441 0.129549 +169.0681 100 +226.0901 0.216302 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +53.0386 1.557841 +55.0179 0.148294 +58.0288 0.190481 +65.0385 0.400035 +67.0543 0.988231 +77.0387 18.929619 +78.0465 0.631967 +79.0542 1.193381 +81.0336 0.329005 +91.0543 31.268662 +93.07 36.613307 +94.0777 0.974388 +95.0492 1.422326 +95.0851 0.295583 +103.0543 1.439324 +104.0619 0.473448 +105.0448 7.711293 +105.0698 0.461933 +107.0492 23.484987 +108.0566 0.172135 +109.065 0.844678 +111.0262 0.361233 +121.0649 100 +122.0727 77.969137 +123.0804 1.440034 +125.0422 0.317099 +126.05 0.270481 +139.0215 0.147207 +153.0368 1.150924 +154.0448 5.983425 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9838 100 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +790.9868 100 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +91.0545 0.121623 +93.07 0.100406 +121.0649 13.078229 +122.0725 0.720459 +123.0804 0.168831 +154.0443 0.104943 +169.0682 100 +226.0897 7.700762 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +77.0386 1.038033 +91.0543 3.227289 +93.07 9.36252 +95.0856 0.135189 +105.0448 0.317116 +107.0494 0.525383 +121.0649 100 +122.0727 25.284569 +123.0804 1.258575 +141.0733 0.462135 +153.0369 1.1475 +154.0447 1.096402 +169.0683 34.221604 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +111.9947 0.242147 +114.0107 0.553183 +139.9898 18.240597 +195.9465 0.103232 +253.0752 0.129676 +271.0854 0.508046 +272.094 1.151259 +307.0636 100 +343.04 56.652281 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0143 35.292249 +158.041 100 +195.9604 14.637726 +197.9682 15.706673 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 100 +111.0023 19.630816 +165.0239 63.357668 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 100 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 24.312572 +111.0023 5.386675 +165.0244 6.536299 +166.0319 12.818157 +195.9457 5.85475 +212.0242 11.386282 +248.0014 100 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 100 +195.9459 54.884425 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +56.0494 1.339967 +127.0354 1.036435 +137.0327 0.466695 +138.0276 1.828523 +154.0464 4.253892 +171.0416 6.260193 +174.0527 100 +193.0696 69.4188 +199.0369 0.844704 +235.0802 31.569924 +391.0991 1.67675 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 25.559999 +111.002 5.640633 +165.0239 7.070944 +166.0316 13.779542 +212.0247 10.235566 +248.0009 100 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 100 +165.0237 57.853382 + +# SampleName = Perfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) +# InChIKey = AYLOUUCBACYHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017651999996814993 +# MSLevel = MS2 +# IonizedPrecursorMass = 555.9517 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001001100101100000101000100000001100000100000110000101010110000100001000011101000111010101110000010100101111111010010000000000000000000000000000 +218.9859 100 +555.9537 58.99326 + +# SampleName = N-Ethylperfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) +# InChIKey = CKRXVVGETMYFIO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017523999986224226 +# MSLevel = MS2 +# IonizedPrecursorMass = 583.983 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001000100101100000100000100000001000010100100110000101010110000101011000011101000101010101110000010100001111111110010000000000000000000000000000 +168.9881 1.503269 +218.9855 10.478741 +268.9833 2.566312 +418.9727 100 +482.9347 69.147428 +525.9766 47.201025 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01675599997952304 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2027 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +149.061 100 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01675599997952304 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2027 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +149.061 5.736366 +367.2021 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +91.054 1.867632 +93.0695 2.103249 +105.0701 2.139848 +133.0647 41.338339 +149.0595 100 +313.155 1.978764 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +55.0542 0.404012 +72.0808 2.885988 +91.0544 0.746399 +98.0601 6.86242 +116.0706 10.317959 +117.0699 0.957827 +117.1023 1.258112 +119.0855 100 +158.1175 0.111815 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +174.0524 1.946782 +193.0695 3.66111 +235.0802 10.851186 +408.1255 100 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 100 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +171.0412 0.520596 +174.0525 63.20577 +193.0695 53.997881 +235.0801 100 +391.0992 8.213219 +408.126 13.6758 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +56.0493 0.278178 +154.0462 0.457753 +171.0422 0.418533 +174.0526 64.138643 +193.0696 54.379784 +219.0484 0.35631 +235.0802 100 +391.0989 9.056298 +408.1255 11.322205 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 100 +150.0004 50.054657 +165.024 38.078044 +195.9461 51.253654 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +53.0386 0.181007 +55.0543 1.573692 +65.0386 0.256972 +72.0808 6.536832 +77.0387 1.710017 +78.0464 0.217204 +79.0543 2.367879 +91.0543 48.346556 +93.0699 4.709236 +98.0601 2.936698 +102.0463 0.180246 +103.0543 11.877829 +104.0621 8.635689 +105.0447 0.88177 +109.0648 0.182923 +115.0542 2.944044 +116.0708 1.39819 +117.07 34.025515 +119.0855 100 +120.0889 0.231928 +131.0604 1.677778 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9841 14.516954 +544.9793 100 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 +444.9857 30.061545 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +111.9949 0.282625 +114.0105 0.539662 +139.9899 18.29394 +195.9481 0.107199 +271.0868 0.888489 +272.0938 1.041954 +307.0631 100 +343.0402 55.345407 + +# SampleName = N-methylperfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31) +# InChIKey = QNDHIRFIMVNHBN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032411999995929364 +# MSLevel = MS2 +# IonizedPrecursorMass = 569.9673 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001000100101100000100000100000001000010100001110000101010110000100101000011101000101010101110000010100001111111110010000000000000000000000000000 +168.9892 65.664564 +218.9862 100 + +# SampleName = Perfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) +# InChIKey = AYLOUUCBACYHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017651999996814993 +# MSLevel = MS2 +# IonizedPrecursorMass = 555.9517 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001001100101100000101000100000001100000100000110000101010110000100001000011101000111010101110000010100101111111010010000000000000000000000000000 +555.9523 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01675599997952304 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2027 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +367.2012 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01675599997952304 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2027 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +149.0608 100 +367.2127 17.722721 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +133.0646 24.876838 +149.0596 100 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +193.0692 3.654146 +235.0798 10.291449 +391.0978 0.30775 +408.1255 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +65.0384 2.518219 +77.0384 7.764392 +79.0542 9.612298 +91.0541 100 +93.0698 19.197377 +103.0542 12.173862 +105.0445 3.819042 +105.0697 74.308294 +109.0645 3.06381 +119.0602 33.993766 +121.0647 3.914682 +123.0805 2.777824 +133.0647 37.89549 +133.0758 27.476319 +149.0595 59.807212 +313.147 2.460612 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +133.0644 10.255832 +149.0594 100 +313.154 45.151424 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +139.9896 1.444512 +307.0638 3.639696 +343.0399 100 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +55.029 0.388256 +56.0494 4.443126 +96.0193 1.159034 +101.0197 0.946768 +107.0291 1.589822 +127.0354 100 +134.04 6.3104 +137.0322 0.184574 +138.0273 5.938917 +145.0259 9.214251 +150.0274 2.059423 +151.0354 8.799402 +152.0505 0.8036 +153.0385 5.515045 +154.0463 34.244373 +157.0259 4.358612 +164.0426 0.247369 +165.0258 2.422415 +165.0382 0.833903 +168.0379 5.338468 +169.026 0.884596 +171.0416 1.216937 +174.0525 13.548991 +193.0695 2.144826 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +121.065 14.199131 +122.0725 0.899692 +123.0804 0.171965 +141.0736 0.103407 +169.0682 100 +226.0898 8.077682 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +51.0228 0.462496 +53.0386 4.964042 +58.029 0.70621 +65.0386 0.982661 +67.0543 2.015055 +77.0386 60.050041 +78.0466 2.392 +79.0543 7.385663 +81.0335 0.813287 +91.0543 73.87984 +92.0622 0.541206 +93.0699 51.710447 +94.0777 2.573701 +95.0492 4.558516 +95.0853 0.473588 +103.0542 4.286612 +104.0621 2.669215 +105.0447 27.532582 +107.0492 97.281482 +108.0569 1.014297 +109.0647 1.596996 +111.0263 1.628344 +120.0573 0.275308 +121.0649 100 +122.0726 96.69631 +123.0807 1.296904 +125.0414 0.97487 +126.0497 1.13495 +139.0215 1.053391 +153.036 0.973945 +154.0447 6.627991 + +# SampleName = N-Ethylperfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) +# InChIKey = CKRXVVGETMYFIO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017523999986224226 +# MSLevel = MS2 +# IonizedPrecursorMass = 583.983 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001000100101100000100000100000001000010100100110000101010110000101011000011101000101010101110000010100001111111110010000000000000000000000000000 +168.9894 67.219395 +218.9856 100 +268.9818 32.898335 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +86.0058 0.137408 +110.0712 0.926502 +113.0166 4.801779 +131.967 61.608988 +142.0431 0.173864 +143.0513 0.732683 +146.9777 1.364207 +147.962 0.120426 +148.9934 0.317533 +152.0281 0.171841 +167.0386 0.146078 +168.0464 30.108279 +169.0542 85.187736 +172.9808 1.692982 +174.9728 0.852095 +185.0497 0.25121 +186.9965 0.656943 +203.0153 1.299292 +204.0229 6.840453 +206.0148 12.379863 +220.0179 1.761351 +250.0161 100 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +110.0715 0.562521 +113.0168 2.197496 +119.9669 0.407835 +131.9671 40.314059 +143.0512 2.47964 +146.9777 1.247391 +148.9937 0.47921 +167.0383 0.265974 +168.0466 44.943338 +169.0542 100 +172.9808 2.470443 +174.9729 0.645878 +185.049 0.598915 +186.9966 1.255051 +188.0043 0.261464 +203.0153 3.339183 +204.0231 8.109043 +206.015 16.47617 +220.018 7.192026 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +65.0385 5.218439 +77.0385 15.202953 +79.0542 15.937078 +91.0542 100 +103.054 16.636478 +105.0449 7.030809 +105.0698 61.681188 +106.0412 4.193271 +119.0602 18.011293 +133.0645 10.748567 +133.0758 11.635565 +149.06 5.857148 + +# SampleName = Sitagliptin +# InChI = InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 +# InChIKey = MFFMDFFZMYYVKS-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04458000000795437 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.1254 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000100000000000010000000001010110011111000010101110110011110011100001101110110011001010011000101101101101111010011111000000000000000000000000000 +56.0495 1.57082 +127.0354 0.796786 +138.0274 1.97731 +151.0357 0.261002 +154.0463 4.089583 +171.0416 6.941852 +174.0526 100 +176.043 0.254046 +193.0696 71.063945 +199.0367 0.684567 +219.0487 1.366104 +235.08 29.125765 +391.0996 1.525129 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +76.0183 6.425262 +78.0339 43.844587 +84.9843 0.47508 +94.0289 4.063101 +96.0445 25.344697 +111.995 41.401438 +112.0396 2.407929 +113.0028 3.336738 +114.0106 6.062088 +130.0055 10.504763 +139.9898 7.388873 +140.0495 5.122515 +141.0453 0.401117 +144.9929 1.199994 +151.0544 0.721135 +152.0622 11.689373 +166.0523 1.555534 +167.0602 2.269594 +167.0738 1.344061 +168.0682 2.193331 +175.0535 0.300367 +176.0628 0.786246 +177.0574 9.743939 +179.0599 0.462636 +186.0231 0.431803 +189.07 3.513886 +190.0654 2.535661 +191.0728 0.865765 +195.9463 0.293855 +196.0633 1.903727 +199.0304 0.534334 +199.0538 0.830349 +200.0623 1.52673 +202.0768 4.388116 +203.073 4.841255 +204.0809 3.688634 +212.0272 0.566244 +214.0651 2.374409 +215.0728 3.524514 +216.0807 13.693287 +217.0884 8.084706 +220.0748 0.511725 +225.0569 2.021224 +226.065 4.60757 +227.0729 16.774429 +228.0804 11.586112 +230.0373 0.677807 +230.0601 0.476016 +241.0762 3.458351 +242.0839 39.948661 +243.0919 61.74081 +244.0749 3.258366 +244.0998 13.162093 +245.0714 2.698498 +246.0788 0.815106 +252.0686 5.802612 +253.0763 30.342816 +254.0839 13.58595 +255.0916 0.86807 +257.0716 0.844962 +261.0352 0.501308 +262.0419 1.435199 +263.0378 1.332245 +264.0578 1.040906 +269.0717 2.449359 +270.079 14.571331 +271.0867 100 +272.0944 20.796547 +277.0523 0.637494 +278.059 1.04157 +286.073 0.396135 +287.0378 0.573032 +288.0436 0.625005 +289.0526 3.395262 +305.0481 2.008432 +306.0552 0.684515 + +# SampleName = Perfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) +# InChIKey = AYLOUUCBACYHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017651999996814993 +# MSLevel = MS2 +# IonizedPrecursorMass = 555.9517 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001001100101100000101000100000001100000100000110000101010110000100001000011101000111010101110000010100101111111010010000000000000000000000000000 +168.9894 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +313.1539 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +133.0646 28.079343 +149.0595 100 +313.1464 2.606874 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +65.0385 3.471732 +77.0385 13.090945 +79.0541 20.902341 +91.0541 100 +93.0698 4.410452 +103.0541 14.926693 +105.0446 8.488189 +105.0697 65.568367 +106.0413 2.91933 +109.0647 2.520141 +119.0602 17.13055 +123.0799 0.942691 +133.0646 11.98176 +133.0758 14.896913 +149.0596 7.802496 +313.1549 1.231523 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +251.0027 1.046735 +337.0395 3.773964 +406.0722 100 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +70.0399 0.147063 +86.9995 0.19404 +98.9997 0.129782 +110.9993 0.549767 +115.0538 0.112284 +126.9944 0.214645 +128.0623 0.115511 +129.01 0.10365 +129.0698 1.3823 +139.0056 3.699691 +141.0101 2.690149 +149.0155 0.139252 +151.0538 0.103492 +152.0619 5.599244 +153.0698 2.926842 +163.0308 0.169558 +164.0385 0.559854 +179.0602 0.339951 +180.057 0.102511 +181.0647 3.184538 +182.9762 0.213737 +187.0308 5.488396 +188.0387 18.506122 +202.0176 0.282956 +208.9917 0.153824 +215.0257 2.416312 +215.0372 0.217382 +216.0335 1.722075 +223.0075 11.658411 +251.0023 100 +256.065 0.131849 +261.9941 0.280537 +263.0025 0.198898 +264.9816 10.289747 +273.0309 0.21273 +291.0332 0.387229 +323.0231 0.101987 +337.0269 0.102915 + +# SampleName = Perfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) +# InChIKey = AYLOUUCBACYHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017651999996814993 +# MSLevel = MS2 +# IonizedPrecursorMass = 555.9517 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001001100101100000101000100000001100000100000110000101010110000100001000011101000111010101110000010100101111111010010000000000000000000000000000 +77.9653 100 + +# SampleName = N-Ethylperfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) +# InChIKey = CKRXVVGETMYFIO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017523999986224226 +# MSLevel = MS2 +# IonizedPrecursorMass = 583.983 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001000100101100000100000100000001000010100100110000101010110000101011000011101000101010101110000010100001111111110010000000000000000000000000000 +168.9896 96.883789 +218.9856 100 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +70.0399 0.104069 +126.9946 0.171851 +129.0698 0.336588 +141.0094 0.119256 +152.0618 0.173994 +163.0306 0.104686 +164.0386 1.070132 +181.0641 0.153954 +187.0309 0.523503 +188.0385 0.900014 +223.0076 0.970776 +251.0023 100 +256.0633 0.156853 +261.9936 0.294945 +263.0022 0.165265 +264.9817 3.423219 +273.0314 0.168447 +291.0338 1.647557 +323.0233 1.249399 +337.0368 0.222869 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +58.0652 0.484346 +69.0699 10.405808 +86.0965 39.5619 +97.0649 1.629795 +114.0917 0.514468 +149.071 7.101883 +163.0502 4.77019 +175.0502 1.697922 +176.1067 0.483755 +177.1021 0.234403 +187.0861 0.587848 +191.0815 4.509568 +192.0768 14.248321 +193.0608 54.342162 +195.0768 0.420686 +205.0604 0.430214 +210.0874 0.844019 +217.1336 13.062969 +218.0923 12.772589 +219.1126 3.456128 +220.1076 2.520785 +221.0922 0.776956 +234.1597 0.781808 +235.0951 3.317666 +236.1026 0.252134 +243.1128 10.175411 +245.0794 1.876429 +246.0875 59.219843 +260.1395 24.029657 +261.1235 100 +262.1545 0.531651 +263.09 4.060068 +264.0979 48.613987 +278.1498 19.929487 +288.1341 2.643167 +306.145 49.374029 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9838 100 +444.9856 5.9394 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +444.9852 100 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +790.9876 100 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00763600002073872 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0254 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +341.0249 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +58.0652 0.499409 +65.0386 0.536561 +67.0542 1.650412 +69.0699 35.085004 +70.0651 0.627424 +71.073 1.610603 +79.0417 0.554783 +79.0543 0.59056 +84.0806 0.479313 +86.0965 91.737318 +88.018 0.716355 +90.0338 0.592026 +92.0495 3.791365 +94.0522 0.825863 +97.0648 0.911424 +105.045 0.843004 +106.0285 0.445164 +107.0367 0.519409 +107.0604 3.721037 +108.0441 0.958345 +109.0647 1.188613 +110.0601 1.183947 +111.0439 0.80831 +115.0286 0.706622 +117.0446 2.918751 +118.0525 4.473295 +119.0604 5.925915 +120.0444 2.585058 +121.0397 1.372278 +122.0601 13.240117 +123.0681 1.600656 +131.0606 0.9602 +132.0312 0.461288 +133.0399 0.840451 +133.0759 0.561061 +134.0473 1.259612 +135.0554 1.995656 +140.0707 6.025375 +144.0317 0.974225 +144.0807 0.59604 +145.0396 21.542211 +146.0239 0.936609 +147.0553 5.377716 +148.063 10.279355 +149.035 1.159974 +149.0709 13.960383 +150.042 0.70274 +150.0551 1.505595 +151.087 0.87779 +158.0709 0.550086 +159.0552 2.178052 +159.0791 0.761302 +160.0505 2.931143 +160.0633 3.968187 +161.058 7.032508 +161.071 13.623276 +162.0424 10.127439 +162.0661 2.079444 +163.0503 100 +165.066 2.490299 +168.0654 3.654803 +171.0916 0.854823 +175.0503 39.497572 +176.0581 1.720745 +177.0658 10.387157 +180.065 0.551022 +184.0991 1.12873 +186.0658 0.921571 +187.074 6.522146 +188.0822 3.169595 +191.0815 43.567517 +192.0768 20.303343 +193.0607 46.802957 +203.0694 1.592089 +212.0952 1.050731 +213.1017 0.536218 +215.0688 8.827763 +216.0766 3.506027 +217.0845 1.703647 +218.0923 34.926582 +219.1132 2.193917 +220.0974 0.647717 +230.0944 0.61344 +235.0945 2.145874 +243.1123 2.199571 +245.0789 1.157994 +246.0873 19.368037 +260.1403 0.779146 +261.1323 0.486981 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +69.0448 0.329744 +122.071 0.339001 +131.9669 12.617457 +138.0118 0.216187 +160.9938 0.211359 +172.9801 0.101143 +174.9726 0.490761 +179.0393 0.106738 +180.0463 2.167398 +181.0541 4.316011 +182.0615 0.124808 +186.9968 0.146459 +210.057 25.99517 +211.065 100 +215.0138 0.137514 +216.0236 0.157146 +245.0257 1.532809 +246.0336 9.613892 +248.0254 2.838626 +262.0155 0.246157 +292.0264 27.196737 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +69.0699 0.147902 +86.0965 1.186349 +149.0709 0.208802 +192.0768 0.224805 +193.0608 0.796271 +217.1336 1.679594 +220.1082 0.120761 +234.1603 0.386273 +235.0953 0.136239 +243.1118 0.172234 +246.0871 1.203245 +260.1394 2.768278 +261.1234 9.010023 +262.1552 0.264491 +263.09 0.350339 +264.0979 10.211476 +278.15 10.149549 +288.1342 1.532976 +306.1445 100 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +114.0913 0.142296 +149.071 0.866054 +191.0818 0.613787 +192.077 2.558976 +193.0609 2.64181 +210.0875 0.552611 +217.1339 19.885681 +218.0917 0.191181 +219.1127 0.581498 +220.1082 1.698 +221.0914 0.147202 +234.1601 2.150526 +235.0951 0.359823 +243.1131 1.900319 +246.0876 17.761004 +260.1397 26.643749 +261.1238 76.747217 +262.1552 1.662312 +263.0905 0.516711 +264.0981 100 +278.1502 48.88537 +288.1343 14.257543 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +306.1445 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +56.0495 1.504049 +63.0231 1.187129 +65.0386 5.371387 +67.0543 2.89382 +69.0699 40.851895 +70.0652 2.791976 +71.073 8.878952 +78.0338 2.816365 +79.0416 3.817673 +80.0495 2.494804 +81.0333 1.007751 +86.0964 93.397952 +88.0182 11.870686 +90.0339 3.741804 +91.0417 0.893656 +92.0495 20.410928 +94.0525 1.120676 +94.065 0.709294 +105.0447 4.648189 +106.0288 1.428808 +106.0653 1.312405 +107.0367 2.193786 +107.0603 12.701053 +108.0444 4.19552 +110.0601 3.914256 +111.0442 1.800835 +115.029 4.660293 +116.037 1.459859 +117.0447 16.495509 +118.0526 23.336888 +119.0603 15.57202 +120.0444 7.72084 +120.0679 0.867883 +121.0396 2.147065 +122.06 50.945012 +123.0679 4.694137 +131.0603 3.289772 +132.0318 2.196049 +132.055 0.959947 +133.0396 5.094316 +133.0759 3.538219 +134.0474 3.732336 +135.0553 6.077683 +140.0706 26.483864 +144.0318 10.586185 +144.0806 0.806827 +145.0396 58.83158 +146.0237 3.047519 +146.0472 4.609786 +147.0552 14.252957 +148.063 15.912662 +149.0345 4.045461 +149.0709 11.077215 +150.0426 2.014961 +150.055 2.235706 +151.05 1.18299 +151.0865 1.181051 +155.0577 3.431974 +158.0717 1.298067 +159.0552 3.847935 +159.0793 1.481371 +160.0508 2.978982 +160.0631 16.854968 +161.0584 18.47463 +161.0709 24.01739 +162.0424 29.924102 +162.0661 3.293297 +163.0501 100 +164.035 0.934335 +165.066 5.534349 +168.0656 2.049665 +171.0918 1.288888 +173.0708 1.734134 +175.0501 43.888914 +175.0613 8.657746 +176.0581 3.164483 +177.0657 6.196539 +179.045 1.903086 +184.099 1.33155 +186.0662 0.901987 +187.0741 10.528602 +188.0812 1.582373 +188.0951 1.348326 +191.0815 29.146788 +192.0767 7.57336 +193.0608 13.309059 +203.0688 1.799226 +215.0687 7.265155 +216.0759 1.864369 +218.0923 7.286199 +230.0931 1.21689 +246.0865 3.517147 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +149.002 5.601524 +293.896 22.068726 +474.9984 7.720323 +522.0758 6.746728 +602.9129 48.177991 +733.8662 13.94741 +817.8916 14.000371 +835.9044 100 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +165.0546 0.625039 +301.0622 100 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +54.0337 0.677076 +57.0448 0.929641 +61.9793 0.407063 +66.0339 0.533636 +67.029 1.449924 +67.0416 8.005974 +68.0494 0.730466 +69.0447 10.872037 +69.987 0.366809 +70.995 20.779457 +71.9902 0.928686 +78.9403 2.036133 +79.0291 1.780939 +80.0495 0.542124 +81.0447 6.118107 +81.0573 1.978114 +82.0526 1.108599 +82.9823 2.44998 +83.9902 5.090696 +86.0059 0.61119 +87.9949 3.161009 +92.0369 0.616813 +93.0447 2.095431 +94.04 0.545334 +94.0524 2.873694 +95.0603 3.132384 +95.99 0.774049 +96.0557 0.411484 +97.0395 1.08859 +98.0058 15.851571 +99.0011 3.422189 +99.0136 0.515517 +106.04 0.640731 +107.048 0.931068 +108.0556 69.746113 +110.0712 0.506783 +111.0011 4.558951 +112.0086 0.459744 +112.0214 2.223333 +113.0168 3.091873 +118.9593 0.66139 +119.9668 0.454456 +120.0553 0.485366 +122.0712 17.946903 +123.0011 1.17482 +123.079 6.570505 +124.0089 5.954076 +125.0167 16.020938 +126.0245 0.624612 +131.9669 100 +132.9747 3.715303 +135.0662 0.238917 +138.012 8.148794 +138.025 0.956661 +139.0197 0.503829 +139.0328 0.347981 +140.0276 0.420593 +145.9699 0.451965 +147.0665 1.242055 +151.0198 7.894969 +152.0276 35.050612 +154.0433 1.486348 +165.023 3.636567 +165.0776 0.474032 +166.0309 1.213095 +171.9732 0.658219 +174.9724 1.262005 +179.0388 0.970998 +180.0464 0.372471 +181.0535 3.724697 +185.9892 0.338331 +215.014 0.43042 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +88.0394 33.591277 +116.0706 100 +213.0908 0.277583 +230.1174 0.292247 +256.0969 68.625731 +258.1486 0.319569 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +55.0541 0.159661 +56.0495 1.908788 +57.0698 0.352523 +58.0287 5.397676 +61.0106 1.412788 +65.0056 2.464995 +71.9903 0.133138 +72.998 3.248666 +88.0215 100 +89.0595 0.328475 +106.0321 64.591686 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +57.0446 0.371867 +67.0415 0.271758 +69.0447 11.624295 +70.0527 0.128696 +70.995 0.254982 +81.0445 0.174331 +95.0603 0.144904 +96.0555 0.228017 +97.0393 0.107008 +98.0058 0.327816 +99.0011 6.243928 +100.063 0.331106 +108.0555 1.94527 +110.0712 0.185945 +112.0215 0.930733 +113.0168 0.406162 +116.0705 0.221551 +118.9592 0.124428 +121.0636 0.143827 +122.0712 21.267495 +123.079 0.404456 +124.0869 0.207868 +125.0167 3.596663 +126.0248 0.249546 +131.9668 100 +138.0119 2.58653 +139.0197 0.200386 +139.0323 2.292546 +140.0274 0.21958 +144.9747 0.691406 +145.97 0.302277 +146.9777 0.343804 +147.0664 0.892262 +151.0198 5.179018 +152.0276 11.941135 +154.0432 0.810755 +155.051 0.6897 +160.9934 1.349449 +165.023 0.296016 +172.9807 0.816023 +174.9726 4.871139 +179.0385 1.228288 +180.0463 12.041139 +181.0542 81.128731 +185.0614 0.384072 +185.989 0.3185 +186.9963 1.001673 +199.0646 0.599324 +210.0569 4.239173 +211.0648 73.417195 +215.0151 1.65096 +245.0253 0.35707 +246.0346 0.169563 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +186.0673 100 +217.086 41.421738 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +114.0915 0.133557 +149.0709 0.890994 +176.1072 0.139608 +191.0815 0.641923 +192.0768 2.626627 +193.0608 2.681755 +210.0873 0.555103 +217.1337 19.594524 +218.0927 0.279808 +219.1128 0.592881 +220.0959 0.104899 +220.1081 1.607241 +221.0927 0.182779 +234.1602 2.283377 +235.0954 0.241778 +243.113 1.898766 +246.0874 16.799533 +260.1396 28.367572 +261.1235 73.884259 +262.1553 1.821719 +263.0895 0.544871 +264.0978 100 +278.1501 50.593101 +288.1342 15.760012 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +58.0652 31.742053 +70.0651 0.508221 +72.0808 0.79367 +86.0964 2.564599 +100.1122 100 +112.1119 1.733508 +114.1278 13.664192 +121.0284 0.636205 +128.1434 7.347717 +130.1593 0.670072 +142.1591 51.380708 +161.0597 1.798312 +170.1903 12.162717 +195.9654 0.221458 +214.0861 0.289243 +215.0937 1.316779 +216.1014 0.470914 +252.0326 0.676525 +278.0813 0.469092 +293.1428 0.168794 +294.0792 8.45786 +308.1273 0.77642 +309.1353 1.193497 +310.1439 1.102868 +320.1282 0.323495 +324.1605 0.954972 +336.1592 2.927721 +350.1764 0.330136 +366.1912 0.292052 +379.201 1.706608 +388.1216 0.791578 +393.2185 0.880512 +421.2477 0.322573 +435.2639 13.864106 +436.2676 0.963326 +501.2415 1.709538 +557.3059 11.035874 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +260.1406 0.170635 +261.1314 0.282844 +264.1094 0.291009 +306.1445 100 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +57.0446 0.57502 +67.0416 4.623313 +68.0494 0.20578 +69.0447 13.241575 +70.995 8.472323 +71.9903 0.356629 +78.9403 0.746625 +79.029 0.3763 +81.0447 1.761296 +81.0573 0.833384 +82.0524 0.275599 +82.9824 0.790907 +83.9902 0.62646 +86.0059 0.312141 +87.9949 0.884479 +92.0367 0.161212 +93.0446 0.549759 +94.0524 0.794377 +95.0604 0.890848 +95.99 0.248405 +96.0556 0.218026 +97.0396 0.440184 +98.0058 5.689651 +99.0011 4.670779 +99.0138 0.465544 +99.0554 0.4531 +107.0475 0.302113 +108.0556 35.913066 +110.0711 0.250259 +111.001 0.876078 +112.0087 0.270501 +112.0215 2.404479 +113.0167 2.421182 +116.0703 0.164476 +118.9591 0.36434 +119.9668 0.23958 +120.0556 0.167641 +121.0633 0.228261 +122.0712 21.144864 +123.079 5.23802 +124.0088 1.456186 +125.0167 16.380088 +126.0244 0.650726 +131.9668 100 +132.9746 1.616511 +135.0664 0.192597 +137.0822 0.381072 +138.0119 5.435261 +138.0241 0.282679 +139.0197 0.454017 +139.0323 1.066673 +140.0275 0.324061 +144.9746 0.425916 +145.9704 0.383843 +146.9778 0.519656 +147.0664 1.437038 +148.0745 0.403474 +151.0197 10.173345 +152.0276 47.54236 +154.0432 1.946695 +160.993 0.357753 +165.0228 2.437205 +165.0772 0.502706 +166.0306 0.783127 +171.9732 0.494946 +172.9809 0.305298 +172.9936 0.27061 +174.9724 1.887495 +179.0385 0.92032 +180.0465 0.616156 +181.054 17.646616 +185.9882 0.402715 +211.0708 0.570751 +215.0151 0.796813 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +139.9898 1.712312 +307.0633 3.426431 +343.0398 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +260.14 100 +304.1302 75.303734 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +53.0386 0.275368 +65.0385 0.573527 +66.0464 0.95026 +70.0287 3.99398 +72.0807 0.282061 +77.0386 2.661406 +79.0541 0.744376 +81.0334 0.31127 +88.0393 100 +91.0542 2.583952 +92.0623 0.339497 +94.0413 2.874213 +95.0489 0.31982 +105.0335 1.457533 +105.0446 1.341926 +107.0491 1.220621 +109.0283 1.267845 +115.0542 4.357565 +116.0708 0.175194 +118.0413 1.106218 +119.0489 0.485839 +120.0569 1.240131 +128.062 1.987938 +129.0698 2.933973 +131.049 0.25739 +134.0361 0.386895 +139.0542 0.20834 +141.0698 3.806023 +152.0621 0.806293 +155.0601 0.819623 +157.0647 1.738052 +158.0725 0.777214 +165.0698 1.200496 +166.0774 0.157055 +168.0569 0.630929 +169.0644 0.328106 +176.062 0.433372 +181.065 0.216519 +185.0594 0.373643 +186.0673 1.886402 +197.0595 0.200171 +213.0548 0.294783 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +55.0543 0.183229 +56.0494 0.800629 +57.0698 0.395023 +58.0287 3.827155 +61.0106 0.551662 +65.0056 4.402382 +72.9981 0.444445 +88.0215 100 +89.0596 1.049129 +106.0321 65.576516 +107.0703 0.355793 +122.0272 0.248759 +163.0539 0.137928 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 +325.9579 12.894372 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9838 100 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +57.0699 3.387986 +58.0651 100 +70.065 2.510282 +72.0808 3.619725 +84.0806 1.313648 +86.0964 7.951018 +100.1121 96.610302 +112.1119 1.567587 +114.1277 12.107213 +118.0414 1.292905 +121.0284 7.912285 +128.1434 5.889171 +133.0283 0.630487 +142.159 10.151246 +145.0523 3.129657 +146.0601 2.208999 +147.0441 3.549655 +159.0681 0.778289 +161.0595 5.978541 +173.0469 5.198282 +174.055 5.323076 +186.0544 1.572429 +196.0752 0.678095 +205.0655 0.441544 +215.0935 3.374545 +216.1031 1.576826 +220.0762 0.790166 +222.0916 0.790522 +236.0709 1.008708 +238.0862 1.2967 +249.0791 1.292801 +250.086 2.33085 +252.1011 0.741118 +262.0858 0.677886 +265.0725 2.304459 +266.0808 0.602061 +278.0818 0.581648 +435.2716 1.905192 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9839 11.397356 +444.9854 100 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +79.0414 0.479809 +98.04 7.851526 +115.0223 0.239091 +126.035 1.350131 +128.0306 7.695077 +129.0385 6.858469 +131.0238 1.336192 +134.0474 4.290592 +135.0352 1.126288 +136.0431 0.5401 +140.0313 0.360712 +144.0257 3.785883 +146.0213 12.204091 +147.0291 3.478165 +148.0369 100 +153.0458 0.98242 +155.0415 8.294954 +156.0249 0.660406 +160.0376 0.346424 +162.0465 0.539488 +163.0302 0.848782 +164.0317 1.212913 +173.0315 0.355758 +174.0162 71.792498 +175.0478 3.297752 +176.0318 65.093318 +179.0188 2.349718 +183.0364 35.879225 +185.0317 0.782918 +190.042 0.475992 +192.0269 0.285719 +203.0428 98.389083 + +# SampleName = Dronedarone +# InChI = InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 +# InChIKey = ZQTNQVWKHCQYLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03049199995075469 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.3044 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100000101000100000001010110110001101100111001100101111111100010111111101101111011111111111111111111111111000000000000000000000000000 +435.2713 0.220885 +557.3048 100 +558.307 6.620704 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +70.0288 0.324308 +72.0809 0.145023 +88.0394 100 +94.0413 0.201839 +116.0707 43.582559 +120.0569 0.102369 +163.0629 0.317827 +183.0803 0.229197 +185.0594 0.151408 +186.0675 0.16593 +187.0755 0.305425 +195.0806 0.153661 +211.0756 1.293254 +213.0546 0.519482 +213.0912 0.916206 +230.1176 0.41104 +238.0867 0.214857 +256.0971 28.154227 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0145 100 +195.964 6.236698 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +80.9734 3.722547 +98.9839 100 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +77.0386 1.159849 +91.0543 3.435984 +93.07 8.991135 +95.0856 0.15399 +105.0448 0.292975 +107.0493 0.594744 +109.0644 0.118721 +121.0648 100 +122.0727 26.141494 +123.0805 1.297843 +141.0734 0.431015 +153.037 1.025265 +154.0448 1.092535 +169.0684 35.389373 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02047200001698002 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.039 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +228.0395 100 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00763600002073872 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0254 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +204.0201 6.390337 +341.0244 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +58.0653 0.729767 +67.0542 1.210143 +69.0699 31.773668 +84.0806 0.400492 +86.0965 89.094642 +94.0652 0.360395 +97.0647 2.219856 +109.0649 0.658475 +119.0608 0.777769 +120.0448 0.578546 +122.0601 1.765218 +140.0702 0.454053 +145.0398 2.567467 +147.0547 0.800368 +148.0632 2.894002 +149.0709 13.367012 +150.055 0.5496 +159.0548 0.941727 +160.0506 0.743859 +161.0581 1.379556 +161.0709 2.6524 +162.0427 1.475078 +162.066 0.750151 +163.0502 47.344406 +168.065 0.655965 +175.0503 13.395603 +177.0658 5.169709 +177.1023 0.976855 +180.0655 0.695542 +187.0736 1.248742 +191.0815 28.0028 +192.0768 34.578411 +193.0608 100 +212.0942 0.779839 +213.1016 0.663919 +215.069 2.601767 +216.0771 2.358446 +217.0845 2.880055 +217.1334 4.358259 +218.0924 64.313861 +219.1125 5.29544 +220.1071 2.174926 +221.0919 1.195504 +228.0896 0.377176 +235.0951 5.685798 +243.1127 12.116091 +245.0794 4.842093 +246.0874 67.947497 +260.1394 5.778155 +261.1235 20.474106 +263.09 2.111336 +264.0977 6.561343 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 +325.947 16.964865 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +186.0677 21.179503 +217.0859 100 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02047200001698002 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.039 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +228.039 100 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +68.9947 0.296119 +75.0041 1.475655 +77.0198 0.291744 +78.0338 1.426375 +79.0417 9.881266 +83.024 0.401419 +96.0244 0.623107 +97.032 0.195306 +98.0401 55.34204 +101.0197 11.058186 +103.0291 0.550587 +104.0131 1.330515 +105.0447 1.296185 +106.0526 0.420124 +108.0244 1.472996 +110.04 0.384498 +111.0315 3.659878 +115.0228 0.608226 +117.0447 0.463247 +119.0102 2.186705 +121.0259 1.508787 +124.0193 0.652265 +126.0149 4.249393 +126.0349 5.376162 +128.0306 26.482706 +129.0384 15.982114 +131.0238 0.665205 +133.0259 0.420935 +133.0394 0.320421 +134.0474 3.204334 +135.0352 3.307043 +136.0431 1.997112 +140.0306 1.430014 +142.0401 0.182404 +144.0255 6.806756 +146.0212 52.946304 +147.029 15.464012 +148.0368 100 +151.0304 0.178117 +153.0457 1.353263 +155.0415 7.134097 +156.0253 1.052953 +158.0209 0.15375 +160.0362 0.296365 +161.0447 1.189302 +162.0464 0.22596 +163.0303 0.702411 +164.0317 5.076084 +165.026 0.647546 +173.032 1.561369 +174.0161 8.623374 +175.0476 1.40693 +176.0317 12.747683 +179.0188 10.159707 +183.0363 6.003986 +185.0321 0.901258 +203.0423 2.356019 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +75.0042 0.139307 +77.0197 0.152022 +78.0337 0.227838 +79.0417 2.309352 +83.024 0.182295 +98.0401 24.002299 +101.0197 2.597101 +103.0291 0.163259 +105.0446 0.481832 +106.0525 0.250314 +108.0245 0.3909 +110.0401 0.30949 +111.0314 0.842163 +115.0228 0.517615 +117.0448 0.288141 +119.01 0.13917 +121.0259 0.536489 +124.0193 0.113776 +126.0147 0.628667 +126.0349 3.006732 +128.0307 15.939185 +129.0385 11.893618 +131.024 1.102402 +133.0256 0.270205 +133.0394 0.125245 +134.0474 3.625951 +135.0353 2.704741 +136.0431 1.143578 +140.0306 0.937341 +144.0256 5.81614 +146.0213 29.478869 +147.0291 7.621703 +148.0368 100 +153.0458 1.102223 +155.0415 9.125773 +156.0255 1.15789 +158.0213 0.154042 +160.0369 0.427142 +160.0506 0.156361 +161.0445 0.543644 +162.046 0.407422 +163.03 0.902331 +164.0317 3.175851 +165.026 0.153755 +170.0283 0.143339 +173.0323 0.962711 +174.0162 25.046574 +175.0477 2.466651 +176.0318 33.147421 +179.0188 4.881371 +181.0405 0.244649 +183.0364 16.515604 +185.032 1.033615 +190.0414 0.131364 +192.0267 0.149761 +203.0428 17.327989 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02047200001698002 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.039 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +146.0226 55.811925 +228.0506 100 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02047200001698002 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.039 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +228.0393 100 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +110.0712 0.903898 +113.0168 5.386734 +119.9669 0.230319 +131.9669 64.366023 +143.0512 0.709335 +146.9777 1.106891 +148.9934 0.354164 +152.0273 0.207015 +167.0385 0.136095 +168.0464 32.082359 +169.0541 86.7723 +172.9808 1.80968 +174.9726 0.740314 +185.0492 0.325819 +186.9965 0.747715 +203.0152 1.303082 +204.023 6.393521 +206.0148 13.173707 +220.0177 1.509252 +250.016 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +133.0646 10.863029 +149.0595 100 +313.1541 45.674197 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01675599997952304 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2027 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +149.061 100 +367.2018 5.8433 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +53.0386 3.446629 +77.0387 65.564934 +89.0389 1.380707 +95.0492 7.820839 +105.0336 1.74234 +105.0448 20.161902 +111.0266 2.277902 +113.0154 98.370122 +117.0571 2.878792 +125.0155 93.101855 +134.0364 7.271667 +140.0263 17.750262 +141.0103 100 +152.0263 6.913366 +169.0053 19.628978 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +53.0385 0.892606 +77.0387 16.068397 +95.0493 1.81855 +105.0332 0.777929 +105.0449 4.163422 +111.0264 1.312877 +113.0154 55.029327 +125.0154 70.351796 +134.0364 3.297182 +140.0262 16.563621 +141.0103 100 +152.0263 19.859331 +169.0052 58.541435 +170.0369 4.878085 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +111.995 0.436039 +139.9899 4.615065 +272.0935 0.221157 +307.0631 100 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +76.0184 0.157934 +78.0339 10.610552 +94.0288 2.381165 +96.0445 9.299507 +111.995 11.904115 +112.0394 1.362344 +113.0027 0.435191 +114.0106 9.613734 +130.0055 1.729913 +139.9899 35.694057 +144.9925 0.189745 +152.0622 1.602121 +167.0606 1.199065 +177.0575 0.927231 +195.0553 0.789211 +195.0677 0.220853 +196.0634 0.550655 +202.0779 0.506168 +204.0812 0.301192 +212.0261 0.924471 +214.0416 0.38502 +216.0808 0.764515 +217.0888 0.903459 +226.0659 0.190581 +227.0731 1.206821 +228.0808 1.381925 +229.0301 0.172201 +229.0771 0.228435 +229.0887 2.076894 +230.0369 1.126158 +238.0419 1.133925 +240.0581 0.44643 +242.0839 2.159481 +243.0918 11.189929 +244.0996 6.124084 +245.0711 0.235853 +245.0838 0.708569 +246.0784 0.183251 +251.0509 0.204411 +253.0762 5.882691 +254.0841 11.328627 +258.0796 0.199825 +262.0418 0.980438 +263.0368 0.248744 +264.0575 2.245371 +265.0528 0.260307 +269.0701 0.197137 +270.079 3.3052 +271.0869 96.64265 +272.0947 100 +278.0604 0.198374 +279.0685 1.698338 +280.0526 0.345571 +286.0733 0.177751 +289.0528 26.172974 +290.0367 0.254879 +292.0399 0.379116 +305.0477 1.601603 +306.0557 1.086109 +307.0634 67.977992 +328.0168 0.461271 +343.0406 0.187108 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +111.995 0.370136 +139.9899 4.598972 +307.0633 100 + +# SampleName = Bisperfluorooctyl phosphate +# InChI = InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44) +# InChIKey = ZDYYWMSLMLTXDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005118000103720988 +# MSLevel = MS2 +# IonizedPrecursorMass = 790.9896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +444.9853 100 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 +325.9467 8.980937 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +91.0542 0.111059 +98.0601 4.04528 +115.0546 0.124317 +116.0707 41.385065 +117.0699 1.287321 +117.1022 1.059132 +119.0856 21.245095 +136.1122 0.394911 +144.0657 29.181643 +158.1176 6.200219 +161.092 0.519747 +186.1127 34.466373 +203.1391 100 +235.1803 0.274864 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +76.0182 5.433055 +78.0339 38.927186 +84.984 0.670506 +94.0288 3.348043 +96.0445 22.467961 +111.9949 39.353493 +113.0027 3.100018 +114.0106 4.831117 +130.0055 9.313577 +139.9898 6.792605 +140.0011 0.745451 +140.0495 4.876583 +141.0448 0.463351 +144.9926 1.297272 +151.0543 0.693706 +152.0621 11.98764 +166.0527 1.272807 +167.0604 2.392248 +167.0728 1.425028 +168.0683 2.192328 +175.0544 0.279165 +176.062 0.718083 +177.0574 9.295511 +179.0599 0.245475 +179.0728 0.349283 +186.0233 0.562409 +189.0699 2.778278 +190.0651 1.826463 +191.0726 0.436379 +195.0552 0.677169 +196.0633 1.875019 +199.0543 0.948406 +200.0622 1.972286 +201.0344 0.28552 +201.0698 0.869579 +202.0651 0.935607 +202.0778 4.324488 +203.073 4.280649 +204.0808 2.918284 +212.0263 0.869975 +214.0421 0.383919 +214.0653 2.158374 +215.073 3.405495 +216.0808 12.562276 +217.0887 6.585296 +218.0839 3.038003 +218.0965 0.585599 +220.0761 0.405712 +225.0576 2.105529 +226.0653 4.555965 +227.073 16.850775 +228.0685 2.187929 +228.0808 11.391332 +229.0291 0.24056 +229.0762 3.24352 +229.0886 2.924595 +230.0369 0.881488 +230.0595 0.565807 +238.0417 1.812411 +241.076 3.993765 +242.084 39.383906 +243.0918 57.266126 +244.0762 3.205684 +244.0995 11.818221 +245.0711 2.405519 +246.0786 0.741185 +251.0498 0.305873 +252.0682 4.918025 +253.0761 28.457454 +254.0839 12.44513 +255.0925 0.762109 +257.0705 0.480185 +258.0794 0.211334 +261.034 0.373803 +262.0419 1.596041 +263.0373 1.231013 +264.0573 0.86925 +265.0527 0.280814 +269.0709 2.384386 +270.0789 13.315886 +271.0867 100 +272.0944 19.583444 +277.0522 0.984933 +278.0605 1.206218 +286.0737 0.293184 +287.0375 0.517174 +288.0437 0.474203 +289.0527 3.100611 +305.0478 1.465745 +306.0558 0.83932 +345.0414 0.397652 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +58.0652 0.666994 +67.0542 0.947137 +69.0699 30.820287 +71.0728 0.279783 +86.0965 81.949436 +97.0648 2.129898 +109.0649 0.363594 +114.0918 0.265092 +118.0528 0.315827 +119.0604 0.809218 +120.0447 0.29295 +121.0393 0.463147 +122.06 1.429318 +135.0547 0.257297 +140.0707 0.388636 +145.0396 2.637066 +147.0551 0.724227 +148.0631 3.707005 +149.071 14.065087 +150.0428 0.353013 +150.0548 0.475118 +151.0866 0.441716 +159.0552 0.6517 +160.0508 0.455263 +161.0585 1.427224 +161.071 2.683132 +162.0423 1.50651 +162.0661 0.722502 +163.0502 46.554261 +165.0655 0.409418 +168.0654 0.617022 +175.0502 14.227553 +177.0659 4.77183 +177.1022 0.821637 +180.0653 0.723876 +187.0739 0.921005 +187.0868 0.745361 +188.0819 0.659497 +189.1019 0.586742 +191.0816 27.483846 +192.0768 35.248827 +193.0609 100 +195.0766 0.273714 +203.0686 0.559596 +204.089 0.258093 +205.0609 0.457425 +212.094 0.842862 +213.1024 0.592011 +215.0689 2.272599 +216.077 1.83576 +217.0845 2.34129 +217.1335 4.604882 +218.0925 62.917557 +219.1128 5.536166 +220.0968 1.030621 +220.1079 1.912655 +221.0918 1.209889 +228.0894 0.290752 +235.0951 4.837886 +243.1129 11.61464 +245.0793 4.103368 +246.0874 66.291219 +260.139 4.792214 +261.1233 20.008547 +263.09 2.264522 +264.0979 7.731501 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +58.0649 0.46579 +63.0228 0.410112 +65.0388 0.797512 +67.0415 0.492079 +67.0543 1.344417 +69.0699 35.590717 +70.0652 0.440461 +71.0729 1.525257 +79.0416 0.747262 +79.0542 0.625581 +86.0965 88.829145 +88.0181 0.950191 +92.0495 4.322205 +94.0527 1.074212 +97.0646 0.56859 +105.0447 0.99286 +106.0291 0.461949 +107.0604 2.817947 +108.0442 0.977088 +109.0649 1.073319 +111.044 0.570679 +115.0291 0.822216 +117.0447 3.14718 +118.0526 3.701837 +119.0603 5.387859 +120.0443 2.50396 +121.0395 1.443132 +122.06 12.5394 +123.0678 1.901414 +131.0604 0.848573 +134.0473 0.962296 +135.0553 2.052973 +140.0706 5.431754 +144.032 0.73612 +144.0804 0.593798 +145.0396 21.719936 +146.0235 0.890631 +146.0481 0.634586 +147.0552 5.695804 +148.0631 9.585236 +149.0344 1.390369 +149.0709 14.657796 +150.0424 0.70408 +150.0548 1.58965 +151.0866 1.338227 +155.0576 1.37732 +159.0552 1.934655 +159.0795 0.819807 +160.0505 2.43013 +160.0631 4.179711 +161.0583 7.740677 +161.0709 13.102416 +162.0424 9.874442 +162.0661 2.363533 +163.0502 100 +165.066 1.806045 +168.0654 3.532814 +175.0502 41.658282 +175.0613 2.265379 +176.0581 1.052033 +177.0658 9.445984 +179.0447 0.595861 +186.066 0.935153 +187.074 5.142951 +188.0817 2.096092 +188.0945 1.287553 +189.1019 1.107455 +191.0815 43.865519 +192.0767 19.519167 +193.0607 44.355393 +197.0713 0.482091 +203.0693 0.761929 +212.0945 1.142281 +213.1025 0.604142 +215.069 8.442208 +216.0768 2.925547 +217.0849 1.149411 +217.1345 0.968611 +218.0923 36.419667 +219.1125 1.621686 +230.0933 0.481089 +235.0956 1.679187 +236.1034 0.431343 +243.1137 1.643879 +245.0789 0.827711 +246.0873 19.53225 +264.1013 0.652257 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +186.0675 100 +217.0856 45.478215 +260.1293 6.672083 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +76.0183 1.202829 +78.034 21.605271 +94.0289 3.427626 +96.0445 14.598996 +111.995 24.605276 +112.0393 2.140673 +113.0028 1.237928 +114.0106 6.442975 +130.0055 4.852688 +139.9899 17.067821 +140.0012 1.076945 +140.0495 1.240827 +144.9927 0.677484 +152.0622 4.924767 +166.0523 0.287102 +167.0605 1.71534 +167.0734 0.286954 +168.0685 0.526819 +177.0575 2.927975 +179.0736 0.252539 +189.0701 0.621533 +190.0651 0.27267 +195.0554 0.575955 +195.0679 0.30075 +196.0633 1.518807 +199.0305 0.189927 +199.0541 0.157129 +201.0706 0.375247 +202.0658 0.223595 +202.0779 1.857537 +203.0731 1.273453 +204.081 1.247734 +212.0263 1.173182 +214.0424 0.358879 +214.0662 0.249425 +215.0732 0.498418 +216.081 3.538924 +217.0888 3.618509 +218.0841 0.746221 +218.0961 0.437422 +225.0457 0.206037 +225.0565 0.230497 +226.0653 1.653227 +227.0731 6.598371 +228.0688 0.413936 +228.0809 5.701763 +229.0762 1.270178 +229.0887 3.789712 +230.0371 0.652197 +230.0594 0.25822 +238.0419 1.957499 +240.0578 0.501878 +241.0754 0.261575 +242.084 10.902154 +243.0919 27.805057 +244.0769 1.279448 +244.0996 12.806798 +245.0709 1.049777 +245.0838 1.140803 +246.079 0.563059 +251.0498 0.263616 +252.0682 1.940082 +253.0762 15.795978 +254.0841 17.772695 +255.0925 0.47537 +257.0711 0.692934 +258.078 0.221529 +262.0419 1.917743 +263.037 1.034167 +264.0575 1.718923 +269.071 1.036899 +270.079 6.062264 +271.0869 100 +272.0946 61.811152 +277.0526 0.479626 +278.0601 0.659272 +279.0684 0.596937 +280.0516 0.213968 +286.0738 0.220672 +288.0441 0.399806 +289.0528 11.030554 +290.0377 0.257338 +305.0477 1.826039 +306.0554 1.314497 +307.0635 6.936854 + +# SampleName = N-methylperfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31) +# InChIKey = QNDHIRFIMVNHBN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032411999995929364 +# MSLevel = MS2 +# IonizedPrecursorMass = 569.9673 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001000100101100000100000100000001000010100001110000101010110000100101000011101000101010101110000010100001111111110010000000000000000000000000000 +168.9888 1.452767 +218.9854 5.703014 +418.9726 100 +482.9345 66.972482 +511.9607 20.730931 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9838 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +217.0856 43.48094 +260.1403 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +117.0457 8.207657 +186.0673 100 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +59.014 20.634629 +101.0607 100 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0146 92.704001 +158.0409 100 +195.9608 7.8031 + +# SampleName = Perfluorooctyl phosphate +# InChI = InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +# InChIKey = FZTRDYSPWWJCOF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011837999977615254 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.9869 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9838 100 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +77.0385 0.36055 +91.0543 0.919384 +93.0699 2.462227 +121.0649 41.924945 +122.0725 5.193324 +123.0804 0.663424 +141.0731 0.26485 +153.037 0.352744 +154.0446 0.219535 +169.0681 100 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +66.0464 0.35766 +70.0287 1.607354 +72.0807 0.244177 +88.0392 100 +91.0543 0.166228 +94.0413 1.083527 +107.0489 0.182099 +116.0706 11.102154 +118.0416 0.278421 +118.0649 0.11446 +119.0492 0.358104 +119.0728 0.165134 +120.057 0.844737 +129.0703 0.125295 +134.0357 0.117709 +141.0694 0.175083 +146.0595 0.138661 +163.0628 1.181457 +167.0851 0.267567 +169.065 0.333393 +183.0804 1.100709 +185.0596 1.225515 +185.0965 0.397867 +186.0673 1.181069 +187.0753 0.595375 +195.0804 0.544973 +211.0752 1.392924 +213.0545 2.203827 +213.0909 0.780189 +238.0865 0.314116 +256.0967 5.718749 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +78.0339 1.041033 +94.0289 0.212381 +96.0444 0.857693 +111.995 1.15662 +112.0394 0.148238 +114.0106 3.203873 +139.9899 19.894547 +243.0918 0.392413 +244.0998 0.183194 +253.0764 0.200521 +254.0839 0.48503 +264.0578 0.222089 +271.0868 20.875475 +272.0946 20.164155 +279.0684 0.264952 +289.0528 4.629029 +305.0476 0.26481 +306.0543 0.146938 +307.0631 100 +328.0164 0.142556 +343.0399 2.537329 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +66.0465 0.879843 +70.0288 2.494232 +72.0808 0.174845 +77.0386 0.250408 +79.0542 0.207798 +88.0393 100 +91.0544 0.439117 +94.0413 1.583909 +107.0492 0.5925 +115.0539 0.152255 +116.0706 2.577827 +118.0414 0.732355 +119.0489 0.299616 +120.0571 1.628454 +129.07 1.142374 +134.036 0.327747 +141.0699 1.136016 +157.0647 0.428773 +163.063 0.578802 +165.0702 0.344231 +167.0857 0.390021 +169.0646 0.683902 +170.073 0.166192 +183.0804 0.59818 +185.06 1.20551 +185.0968 0.13152 +186.0676 2.017469 +187.0757 0.236924 +195.0807 0.342542 +211.0745 0.27974 +213.0547 2.292764 +213.091 0.117242 +238.0854 0.120777 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +57.0447 0.463707 +67.0417 2.131036 +69.0448 15.314607 +70.995 2.172703 +78.9405 0.17834 +79.029 0.147549 +81.0448 0.575746 +81.0572 0.239227 +83.99 0.183504 +87.9949 0.180496 +95.0607 0.459045 +96.0558 0.242514 +98.006 1.769221 +99.0012 7.212451 +100.0628 0.285353 +108.0557 12.036089 +112.0216 1.596555 +113.0168 1.23612 +118.9593 0.277603 +122.0713 22.824298 +123.0791 2.540807 +124.0084 0.212791 +124.0864 0.162997 +125.0168 9.169672 +126.0246 0.65061 +127.0327 0.295126 +131.967 100 +132.9748 0.619034 +138.0121 3.769943 +139.0205 0.235459 +139.0325 2.193408 +140.0271 0.355919 +144.975 0.560123 +145.9703 0.571136 +146.9782 0.428268 +147.0665 1.421179 +151.0199 9.214923 +152.0277 36.508363 +154.0431 1.66461 +155.0507 0.430244 +160.9937 0.694929 +165.0229 1.218914 +165.077 0.39002 +166.0304 0.369078 +171.9729 0.389268 +172.981 0.76777 +174.9728 3.156205 +179.0385 1.205949 +180.0463 3.848023 +181.0542 54.156207 +185.9886 0.386474 +186.9968 0.35581 +199.0644 0.317666 +211.0644 8.794532 +215.0152 1.349956 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +65.0385 0.317175 +66.0465 0.742955 +70.0288 2.80459 +72.0808 0.147307 +77.0386 0.862589 +79.054 0.375217 +88.0394 100 +91.0543 1.063929 +92.062 0.276142 +94.0414 1.872974 +105.0336 0.673427 +105.0449 0.51956 +107.0492 1.238618 +109.0285 0.332902 +115.0544 0.967796 +118.0414 0.957424 +119.0491 0.304281 +120.057 1.428737 +128.0622 0.401473 +129.0699 2.243394 +133.0289 0.174371 +134.0363 0.377184 +141.07 2.538251 +152.0625 0.500369 +157.065 0.814421 +158.0728 0.478346 +165.0698 0.706752 +167.0857 0.201064 +169.065 0.535189 +170.0727 0.206385 +183.0805 0.205075 +185.0599 0.814071 +186.0677 2.341898 +213.0544 1.137176 + +# SampleName = Trimipramine +# InChI = InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 +# InChIKey = ZSCDBOWYZJWBIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.2169 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000011000010000110000001000000110001001000100100100110010010000001011001101101111001011010111101000000000000000000000000000 +58.0651 16.696004 +100.1122 100 +193.0881 0.486389 +208.112 7.497831 +250.1593 4.640888 +295.2164 57.072088 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +69.0447 0.322915 +100.0631 0.156908 +122.0712 0.289372 +131.9669 13.074117 +138.0121 0.338972 +151.0201 0.110303 +160.9932 0.206001 +172.9806 0.152254 +174.9727 0.596648 +179.0389 0.101391 +180.0464 2.165456 +181.0542 4.367463 +182.0625 0.142398 +185.0618 0.15939 +210.0571 25.335726 +211.0647 100 +215.0148 0.124293 +216.0226 0.212996 +227.0596 0.219409 +245.0258 1.621829 +246.0335 10.132333 +248.0254 2.821963 +262.016 0.213695 +262.028 0.157285 +292.0265 26.648013 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +57.0446 0.600078 +61.9791 0.262046 +66.0339 0.222836 +67.0417 4.745104 +68.0495 0.390785 +69.0447 12.742035 +70.995 8.662357 +71.9903 0.320502 +78.9404 0.615792 +79.0292 0.510604 +81.0448 2.216617 +81.0573 1.095396 +82.0525 0.321771 +82.9824 0.878421 +83.99 0.625842 +86.0055 0.183406 +87.9949 1.274013 +93.0445 0.711386 +94.0527 0.924455 +95.0603 1.161823 +95.9902 0.202315 +96.0555 0.167072 +97.0397 0.37417 +98.0059 6.386953 +99.0012 4.855234 +99.055 0.257595 +106.04 0.206693 +107.0478 0.299318 +108.0557 37.40657 +110.0714 0.39466 +111.0012 0.765194 +112.0216 2.482594 +113.0168 2.482692 +118.9589 0.440302 +119.9674 0.242015 +120.0556 0.269741 +121.0636 0.330993 +122.0713 21.440506 +123.0006 0.355377 +123.0791 5.349179 +124.009 1.444354 +125.0168 16.354213 +126.0244 0.836783 +127.0331 0.18828 +131.967 100 +132.9747 1.78596 +137.0817 0.369412 +138.012 5.48313 +138.025 0.305008 +139.0196 0.343004 +139.0322 0.890414 +140.0275 0.574271 +144.9751 0.387965 +145.9704 0.74932 +146.978 0.62995 +147.0664 1.266239 +148.0736 0.206601 +151.0198 10.385048 +152.0277 47.369231 +154.0431 1.748737 +165.0229 2.435241 +165.0771 0.573167 +166.0306 0.721723 +171.973 0.71485 +172.9796 0.21524 +172.994 0.357235 +174.9729 2.053825 +179.0381 1.374739 +180.0456 0.643702 +181.0541 16.866368 +185.9881 0.400111 +211.0658 1.206109 +215.0153 1.016639 +292.028 0.220556 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +57.0448 0.390879 +67.0417 2.232959 +69.0447 16.40998 +70.995 1.558869 +81.0447 0.580646 +81.057 0.14099 +82.9822 0.142422 +87.9948 0.229529 +94.0525 0.145686 +95.0603 0.315929 +96.0555 0.130698 +98.0059 1.872033 +99.0011 7.100049 +100.0636 0.224166 +108.0556 11.6776 +110.0712 0.306666 +112.0089 0.211413 +112.0215 1.594225 +113.0168 1.419745 +116.0707 0.173074 +118.9588 0.156541 +121.0633 0.169182 +122.0712 24.221478 +123.079 2.871307 +124.0089 0.1838 +124.0871 0.162733 +125.0167 9.729508 +126.0245 0.449136 +127.0321 0.147238 +131.9668 100 +132.9746 0.565127 +137.0822 0.262755 +138.012 4.021993 +139.0199 0.170203 +139.0324 1.699803 +140.0274 0.325329 +144.9747 0.646735 +145.9699 0.620409 +146.9778 0.678577 +147.0665 1.152575 +148.0743 0.275459 +151.0198 9.801692 +152.0277 35.805747 +154.0433 1.712001 +155.0517 0.187041 +160.9935 0.746587 +165.023 1.227574 +165.0769 0.495597 +166.0308 0.264805 +171.9729 0.486543 +172.9808 0.680981 +174.9727 3.101665 +179.0386 1.310379 +180.0464 3.633936 +181.0542 58.697821 +185.9885 0.342641 +186.9968 0.203284 +199.0647 0.46923 +210.0576 0.469729 +211.0647 9.418178 +215.0152 1.278835 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +80.9733 2.854148 +98.9839 100 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +66.0464 0.234431 +70.0288 1.507861 +72.0808 0.226769 +88.0393 100 +91.0543 0.130204 +94.0413 1.075841 +107.049 0.145652 +116.0706 10.464255 +118.0414 0.307607 +119.0492 0.198238 +119.073 0.176614 +120.0569 0.721351 +129.0695 0.101493 +141.0699 0.152205 +146.0599 0.135935 +163.0628 1.3029 +165.0697 0.1602 +167.0856 0.279402 +169.065 0.288225 +183.0805 0.938467 +185.0597 1.118621 +185.0961 0.298701 +186.0675 0.988112 +187.0754 0.6004 +195.0805 0.41296 +198.0673 0.184482 +211.0754 1.391691 +213.0546 2.122409 +213.0911 0.608219 +238.0869 0.300861 +256.0969 4.862342 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +54.0337 0.828496 +57.0446 1.025541 +61.9793 0.408674 +66.0338 0.412603 +67.029 1.308534 +67.0416 7.139301 +68.0494 0.539356 +69.0447 9.606437 +69.9873 0.24165 +70.995 19.965134 +71.9902 1.081264 +78.9403 1.420589 +79.029 1.601037 +80.0495 0.448843 +81.0447 6.150145 +81.0572 2.024279 +82.0525 1.024454 +82.9823 2.396177 +83.9902 4.011753 +86.0061 0.463498 +87.9948 2.871446 +92.0367 0.573176 +93.0446 2.004028 +94.0399 0.344877 +94.0525 2.423792 +95.0603 2.637754 +95.9902 1.100631 +96.0553 0.403398 +97.0396 1.375767 +98.0058 15.656312 +99.001 3.464293 +99.0134 0.42117 +106.0398 0.851617 +107.0476 1.08557 +108.0556 65.735012 +110.0713 0.508436 +111.0011 4.703521 +112.0088 0.448669 +112.0214 2.436751 +113.0168 2.599803 +116.0704 0.259524 +118.959 0.668285 +120.0554 0.501623 +121.0632 0.361141 +122.0712 17.011075 +123.001 0.91066 +123.079 6.289467 +124.0088 4.831102 +125.0167 16.174186 +126.0246 0.650832 +131.9669 100 +132.9746 3.378781 +138.0119 7.139997 +138.0242 0.903629 +139.0195 0.453989 +139.0325 0.358532 +140.0275 0.351284 +145.9698 0.357648 +147.0663 0.973471 +148.0737 0.421228 +151.0197 7.366064 +152.0275 34.783383 +154.0431 1.037544 +165.0228 2.72576 +166.0305 1.114953 +171.9723 0.524339 +174.9725 1.06758 +179.0383 0.882813 +181.054 3.675226 +211.0695 0.801388 +215.0148 0.286472 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +56.0496 0.393768 +58.0287 2.923821 +65.0055 19.664395 +88.0216 100 +89.0597 1.795213 +106.0321 72.65396 +107.0701 1.873935 +122.0269 4.330754 +163.0541 2.388947 + +# SampleName = Pravastatin +# InChI = InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 +# InChIKey = TUZYXOIXSAXUGO-PZAWKZKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02749199995832896 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2388 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000000000100000000000011100000001010011001000101110100001001111011000100111010111011010110101100111000000000000000000000000000 +59.0141 13.958155 +85.0296 6.706635 +101.0608 100 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +56.0494 5.943051 +57.0698 1.349731 +58.0287 19.320716 +61.0106 4.560167 +65.0054 1.893093 +71.9903 2.327316 +72.9981 42.94743 +88.0215 100 +106.0321 43.785096 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +56.0495 4.108113 +57.0699 0.816772 +58.0287 11.067163 +61.0106 2.822993 +65.0055 1.916217 +71.9903 0.647968 +72.9981 14.787645 +88.0215 100 +89.0596 0.38997 +106.0322 62.526519 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +56.0494 9.336662 +57.0698 0.971596 +58.0287 29.125125 +61.0106 6.62537 +65.0057 2.050487 +71.9902 7.155101 +72.998 100 +88.0215 90.948938 +106.032 27.328846 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +54.0338 2.403171 +57.0447 3.678623 +58.995 1.168337 +59.9903 0.681015 +61.9794 0.359549 +63.9946 0.255491 +68.0371 0.55133 +69.0447 3.696028 +70.995 20.933877 +71.9903 0.553241 +78.0105 0.309757 +78.9404 1.973014 +79.0289 0.808024 +81.0447 1.268936 +82.0527 0.622255 +83.0603 2.064402 +83.9902 0.819873 +86.0059 16.70686 +87.0139 0.543854 +87.9948 3.110335 +90.0101 0.345845 +95.0479 0.381699 +95.9902 0.455999 +96.0557 7.311548 +97.0395 0.8173 +97.0635 0.503888 +98.0059 1.314457 +98.0713 1.245061 +99.0011 1.280551 +100.0089 0.362224 +101.0169 0.715816 +108.0557 1.78608 +109.0632 0.793043 +110.0713 36.911237 +111.0791 30.158701 +112.009 0.819836 +113.0168 82.356904 +115.0324 0.683038 +118.9592 0.85637 +119.9669 5.359621 +123.0663 0.256246 +125.0821 0.687326 +126.012 2.678529 +127.0198 0.991201 +128.0277 0.28963 +131.967 100 +132.9747 9.671994 +134.9538 0.399794 +135.0664 0.293312 +138.0121 1.181566 +142.0433 1.852727 +146.9777 5.729713 +147.9855 1.454182 +153.023 3.890579 +154.0307 0.591156 +167.0386 2.444292 +169.0546 3.599876 +171.9728 1.166118 +174.9726 2.050176 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +65.0386 0.194711 +66.0464 0.786808 +70.0288 3.098361 +72.0807 0.15834 +77.0386 1.007592 +79.0543 0.350908 +88.0393 100 +91.0542 1.034154 +92.0621 0.190392 +94.0413 1.776675 +105.0336 0.639223 +105.0447 0.366284 +107.0492 1.107444 +109.0284 0.358355 +115.0543 0.81059 +116.071 0.566293 +118.0414 0.705954 +119.049 0.319703 +120.057 1.379645 +128.0622 0.531994 +129.0699 2.513246 +131.0494 0.103496 +133.029 0.131411 +134.0363 0.384507 +141.0699 2.117869 +142.0777 0.15402 +152.0619 0.381811 +155.0601 0.131643 +157.0648 0.756666 +158.0725 0.45577 +165.0698 0.5629 +166.0776 0.144743 +167.0851 0.153664 +169.0647 0.305057 +170.0723 0.127718 +177.0694 0.218316 +183.0804 0.234448 +185.0597 0.670651 +186.0675 2.399893 +197.0599 0.140793 +213.0547 0.853322 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +146.0214 0.272347 +147.0285 0.208783 +148.0373 0.474829 +174.0161 58.378741 +176.0316 1.373083 +183.0363 0.836629 +187.0478 0.240965 +203.0427 100 +210.0474 0.226838 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +76.0185 0.255429 +78.0339 10.703502 +94.0288 2.538263 +96.0445 8.771832 +111.995 12.247369 +112.0393 1.431086 +113.0024 0.457543 +114.0106 8.697798 +130.0054 1.273836 +139.9899 35.21212 +152.0622 1.702922 +167.0605 0.891949 +177.0574 0.653082 +195.0557 0.908608 +196.0635 0.613552 +202.077 0.523005 +204.0801 0.253697 +212.0268 0.918229 +216.0811 0.549326 +217.0886 0.961138 +227.0732 1.068035 +228.0805 1.523215 +229.0882 1.908635 +230.0369 0.904508 +238.0423 1.21249 +240.0575 0.323465 +242.0835 2.50484 +243.0919 11.122287 +244.0761 0.452626 +244.0996 5.595192 +245.0824 0.811462 +246.0785 0.201753 +253.0763 6.065555 +254.0841 10.121003 +255.092 0.270036 +262.0421 0.809193 +264.0577 2.356453 +270.0798 2.999428 +271.0869 98.488965 +272.0946 100 +278.0593 0.338905 +279.068 1.654041 +280.0534 0.62436 +286.0738 0.267747 +289.0528 26.505067 +290.0372 0.334031 +292.0394 0.663006 +305.048 1.649961 +306.0547 1.275497 +307.0634 64.573061 +328.0168 0.49801 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +98.984 100 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +69.0447 1.024052 +99.0012 0.411534 +99.0552 0.151099 +100.0631 0.305648 +108.0566 0.12802 +122.0712 4.168481 +125.0166 0.213474 +131.9669 41.720178 +138.012 0.621901 +139.0324 0.290252 +147.0666 0.158929 +151.0198 0.811218 +152.0276 0.616681 +155.0512 0.18178 +160.9934 0.661632 +172.9809 0.271682 +174.9727 2.298812 +179.0386 0.314476 +180.0464 6.218981 +181.0542 16.597817 +185.0618 0.321286 +186.9964 0.509649 +210.057 14.694609 +211.0646 100 +215.0152 0.587586 +216.0236 0.349468 +245.0259 0.927457 +246.0337 1.66009 +248.0254 0.738678 +292.0271 0.428024 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +102.0546 0.671947 +144.1021 1.561442 +189.1597 100 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +74.0237 0.780643 +86.0964 0.116715 +102.055 23.376325 +129.1022 0.232302 +144.102 16.359587 +147.1128 0.517746 +189.1597 100 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +88.0394 58.018904 +116.0706 100 +230.1176 0.615944 +256.097 32.588049 +258.149 0.318061 +302.1388 93.946264 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +53.0386 1.659443 +65.0387 2.448496 +66.0465 12.100366 +69.0335 0.679679 +70.0288 32.897009 +77.0386 22.566995 +79.0543 16.742361 +81.07 4.452981 +86.9997 4.016027 +89.0388 4.007574 +90.0467 1.266806 +91.0543 1.67247 +92.0257 5.753469 +94.0413 10.351718 +95.0492 1.982118 +98.9997 1.8731 +102.0465 2.541233 +105.0334 3.219447 +105.0448 11.687329 +107.0128 3.492252 +107.0491 2.591651 +109.0284 5.188138 +109.0648 16.114141 +110.9996 8.651097 +114.0553 1.695415 +117.0333 0.98514 +118.0419 1.11998 +121.0284 12.214799 +122.0363 35.80768 +125.0153 58.563373 +129.0104 1.731634 +131.0494 2.817655 +133.0278 1.141314 +137.0151 3.835342 +137.0597 19.272026 +138.9946 57.500698 +139.0059 46.145623 +146.0365 1.149643 +150.031 1.889682 +151.0541 4.543304 +152.0621 88.703935 +153.0695 1.533025 +154.0266 0.93618 +155.0698 1.438992 +162.9945 5.338612 +163.0543 2.20756 +164.062 4.045073 +165.0548 65.001426 +165.0706 51.939267 +166.0778 24.805675 +167.0856 39.350419 +176.0621 16.952809 +177.07 26.311505 +178.0778 33.611596 +179.0598 2.458268 +179.0857 6.600521 +180.0569 17.245845 +181.0647 3.536777 +187.0309 26.73645 +192.0567 7.895386 +193.0655 6.899402 +194.0728 19.281944 +195.0805 32.878052 +198.0223 0.805897 +199.0309 88.175185 +200.0391 1.241841 +201.0467 6.458746 +206.0727 1.878051 +207.0802 4.693601 +208.0516 3.493085 +208.0885 1.78243 +211.0313 1.678887 +212.0389 24.746288 +213.047 3.739443 +215.0259 60.367105 +220.0509 1.33376 +221.0604 1.861538 +222.0683 2.083093 +223.0754 20.756669 +226.0182 2.463181 +227.0259 100 +228.0337 13.113086 +229.0414 8.534959 +230.0504 0.940082 +235.0757 5.294302 +238.0985 4.873869 +239.0258 3.74876 +240.0333 1.124045 +241.0416 12.832306 +242.0494 46.179574 +243.0207 42.416476 +255.0204 1.26329 +256.0283 1.056513 +257.0365 11.744048 +258.0444 6.899641 +269.0375 1.315628 +283.0155 1.206031 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +58.0651 6.520892 +74.0237 14.767645 +84.0808 0.293489 +86.0964 3.873638 +102.0549 100 +103.1231 0.156655 +129.1024 0.90708 +144.1004 0.280306 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +70.0401 0.191564 +86.9999 0.118337 +110.9991 0.578974 +117.0703 0.144765 +126.9944 0.250277 +128.0618 0.123201 +129.0102 0.120594 +129.0699 1.361579 +139.0057 3.670376 +141.0101 2.758131 +149.0153 0.145265 +152.062 5.284775 +153.0698 2.679231 +164.0386 0.564922 +179.0597 0.215686 +181.0647 3.079542 +182.9759 0.187617 +187.0308 5.257629 +188.0387 16.939774 +202.0179 0.316591 +208.9928 0.111359 +215.026 2.153367 +216.0334 1.651519 +223.0075 10.920079 +251.0025 100 +261.9938 0.306426 +263.002 0.14171 +264.9817 9.371681 +273.031 0.223246 +291.034 0.337908 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +69.0448 1.004985 +99.0011 0.368798 +100.0631 0.285164 +122.0713 4.075649 +124.0866 0.110477 +125.0167 0.339622 +131.9671 40.173287 +138.0122 0.544793 +139.0324 0.347334 +144.0644 0.157881 +146.9779 0.122348 +147.0668 0.218529 +151.0197 0.76998 +152.0279 0.548373 +155.0513 0.146575 +160.9933 0.677133 +172.9811 0.379271 +174.9728 2.242438 +179.039 0.370966 +180.0464 6.097067 +181.0543 15.421609 +185.0619 0.402808 +186.9966 0.497309 +210.0571 14.102483 +211.0651 100 +215.0149 0.441301 +216.0228 0.373186 +245.026 0.803874 +246.0337 1.503016 +248.0254 0.784091 +292.0254 0.34385 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +165.0547 0.571106 +301.0624 100 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +50.0151 0.268415 +51.0229 1.08991 +70.04 0.677297 +75.0229 1.566125 +77.0385 0.473031 +79.0178 0.421881 +80.0257 0.308437 +86.9996 4.049926 +88.9789 0.552663 +89.0386 0.286343 +93.0335 0.571646 +98.9995 1.182532 +103.0541 0.255102 +105.0331 0.280259 +110.9996 9.868653 +114.9945 0.493291 +115.0541 0.368906 +116.0615 0.267233 +117.0697 0.597325 +124.0075 0.398082 +125.0153 0.57433 +126.9945 0.631151 +128.0621 0.806779 +129.0101 2.494913 +129.0698 5.378849 +139.0058 72.569356 +140.0029 0.64036 +141.0102 37.291453 +149.0151 1.497866 +151.0542 1.773822 +152.062 43.736386 +153.0698 32.454465 +154.9894 0.868018 +162.0227 0.356427 +163.0307 0.50169 +173.0151 1.359089 +174.0231 0.693881 +179.0602 1.787648 +180.0572 0.597207 +181.0648 27.169221 +182.9761 1.760687 +186.023 0.525904 +187.0309 18.49845 +188.0388 100 +202.0179 8.563333 +208.9918 4.617195 +215.0257 15.200072 +215.0375 0.943008 +216.0336 6.899794 +223.0075 38.502388 +228.0339 0.419735 +232.9914 0.442879 +236.9868 0.86707 +251.0025 96.997827 +261.9939 0.743452 +264.9817 26.640376 +273.0302 0.239431 +337.0277 0.156192 +337.0459 0.780906 +339.0338 0.187004 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +72.0809 0.823371 +91.0542 0.44587 +98.0601 1.656291 +116.0708 35.652609 +117.0693 0.432368 +117.1023 2.9157 +119.0856 100 +136.1123 0.504905 +144.0657 26.089377 +158.1177 4.138383 +161.0922 0.829741 +186.1127 32.054274 +203.1392 33.636815 +235.1807 0.522605 +321.2174 17.204931 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +61.9791 4.43625 +62.9632 6.554172 +83.9761 1.292046 +84.9839 4.261047 +97.9793 1.766141 +99.9945 1.570702 +106.9449 39.770598 +108.9713 3.201425 +109.9791 79.030802 +118.9449 30.742654 +127.9896 11.171755 +133.9558 9.832738 +143.9401 48.193677 +145.9558 80.716316 +146.9638 1.961475 +152.9058 3.258911 +161.9507 25.927677 +163.9663 43.949273 +168.9246 1.294582 +179.9168 100 +181.9322 3.362997 +197.9273 35.169077 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +65.0056 63.787693 +72.998 0.126268 +78.0372 0.270675 +88.0216 74.350904 +89.0597 3.505466 +106.0321 19.802581 +107.0702 4.392068 +118.9786 0.296104 +122.0271 100 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +77.0383 2.542326 +91.0541 26.496768 +93.0698 11.507244 +105.0698 23.268293 +119.0601 12.66476 +121.0651 4.323235 +133.0646 55.792646 +133.0767 14.397212 +149.0595 100 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +78.9403 0.174769 +96.9508 45.425745 +98.9843 0.139638 +106.945 0.112282 +109.0047 0.244931 +110.9664 0.291337 +114.9613 78.212773 +116.9654 0.163964 +124.9821 4.237906 +128.977 0.271762 +133.9559 0.136343 +142.9926 0.939517 +153.0134 0.162714 +171.024 0.326501 +179.9613 0.609068 +197.9275 100 +213.9046 16.737266 +225.9583 0.193747 +275.8604 5.587208 +277.8938 0.404515 +293.871 5.439413 +321.9192 0.574175 +325.9228 0.144211 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +148.0367 0.781683 +174.0162 11.072664 +176.0319 0.724967 +183.037 0.265877 +203.0428 18.841661 +230.0534 100 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +68.9944 0.209876 +75.004 0.168428 +79.0416 2.856587 +98.04 23.795968 +101.0197 2.78725 +103.0288 0.173942 +104.0131 0.21186 +105.0446 0.612251 +106.0529 0.246914 +108.024 0.261607 +110.0402 0.256153 +111.0318 0.540889 +115.0229 0.574354 +117.045 0.216339 +119.0105 0.242082 +121.0261 0.620437 +126.0152 0.408975 +126.0349 3.349855 +128.0306 16.61111 +129.0385 11.300086 +131.0239 1.073763 +134.0474 3.429765 +135.0352 2.401146 +136.043 1.374236 +140.0308 0.77782 +144.0255 5.216831 +146.0212 30.450134 +147.029 7.232379 +148.0368 100 +153.0458 1.176188 +155.0415 9.119145 +156.0253 1.0291 +160.0365 0.346254 +161.0447 0.471265 +162.046 0.472765 +163.0299 0.948132 +164.0317 3.290432 +165.0266 0.306238 +170.0284 0.242367 +173.0322 0.819023 +174.0159 22.41642 +175.0478 2.675307 +176.0317 31.357607 +179.0189 5.000662 +183.0363 15.247941 +185.0322 1.146435 +203.0428 16.057709 +230.0537 0.404222 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +105.0445 1.940726 +218.1034 100 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +153.0658 100 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +58.0651 2.885455 +74.0237 7.555813 +84.0806 0.129402 +86.0964 2.346731 +102.0549 100 +103.1234 0.24497 +129.1022 0.949281 +144.1018 3.425889 +147.1124 0.472277 +189.1597 2.391776 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +55.0542 0.804704 +65.0386 0.112284 +80.0495 0.35986 +82.0652 5.605669 +83.0855 1.103097 +108.0444 0.226759 +109.076 0.842926 +110.0601 9.231181 +125.0709 0.151362 +135.0553 12.148823 +136.0393 20.795021 +151.05 0.125635 +153.0658 100 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +76.0182 1.348453 +78.0339 22.455907 +94.0288 3.203355 +96.0445 15.121058 +111.995 24.100323 +112.0395 2.090537 +113.0028 1.662156 +114.0106 6.50895 +130.0055 5.249332 +139.9898 16.437155 +140.0491 1.2035 +144.9923 0.523264 +152.0621 5.199373 +167.0604 2.222121 +168.068 0.584875 +177.0574 3.102716 +189.0693 0.421129 +190.0649 0.39342 +196.0629 1.497959 +201.0341 0.331391 +202.0771 1.90046 +203.0737 0.93507 +204.0805 1.248603 +212.0265 1.225325 +214.0418 0.55955 +214.0646 0.387985 +215.0733 0.418236 +216.0805 3.535801 +217.0882 4.430278 +225.0457 0.264066 +226.0655 1.839079 +227.0727 6.405557 +228.0805 5.78164 +229.0292 0.267493 +229.0875 3.959682 +230.037 1.103358 +238.0416 2.206662 +241.0762 0.392341 +242.0839 11.190789 +243.0919 28.504215 +244.0749 1.548915 +244.0997 13.485476 +246.0788 0.460828 +253.0762 15.722744 +254.0841 17.105784 +257.0702 0.607045 +262.0418 2.025493 +263.0363 0.730559 +264.058 1.920729 +269.0702 1.018679 +270.0791 6.329877 +271.0867 100 +272.0944 60.745691 +277.0519 0.436649 +278.0589 0.797523 +279.0687 0.812403 +287.0369 0.327181 +288.0449 0.437186 +289.0527 11.577092 +290.0359 0.225296 +292.039 0.316836 +305.0469 1.68463 +306.0565 1.317053 +307.0637 7.764783 +328.0159 0.227686 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +56.0494 1.868827 +58.0653 0.825184 +63.0227 1.2968 +65.0385 5.053846 +67.0416 1.174654 +67.0542 3.308607 +69.0699 44.019859 +70.065 2.418021 +71.073 8.363784 +78.0339 1.049531 +79.0415 3.105314 +80.0493 2.390763 +81.0332 0.987803 +86.0964 92.519601 +88.0182 11.58374 +90.0338 4.768631 +91.0418 1.860345 +92.0495 21.858495 +94.0528 1.658119 +105.0447 4.982642 +106.0287 1.768735 +106.0656 1.256805 +107.0368 1.674085 +107.0603 12.674322 +108.0444 4.795702 +109.0649 1.729128 +110.0602 4.664096 +111.0443 1.811199 +115.0291 4.938283 +116.037 1.492628 +117.0448 17.237772 +118.0525 29.255213 +119.0604 15.933335 +120.0443 9.065593 +120.0684 1.641406 +121.0395 2.871538 +122.06 51.307984 +123.0679 4.509165 +131.0599 3.240552 +132.0321 1.750061 +132.0561 0.727726 +133.0397 6.25761 +133.0759 3.990834 +134.0473 2.874426 +135.0553 6.809777 +140.0706 26.089005 +144.0317 10.445238 +144.0807 1.517564 +145.0396 57.882214 +146.0237 2.97644 +146.0475 4.348969 +147.0552 14.596437 +148.063 17.528297 +149.0343 4.575152 +149.0709 11.674494 +150.0424 1.782503 +150.0549 1.79702 +151.0502 0.957788 +151.0863 1.50879 +155.0575 3.51984 +158.0705 1.496905 +159.0551 4.069305 +159.0795 1.857013 +160.0498 3.86485 +160.0631 18.957688 +161.0581 18.301538 +161.0713 23.017562 +162.0424 29.194584 +162.066 2.735474 +163.0502 100 +164.034 1.382649 +165.0657 4.018638 +168.0656 4.193533 +171.0922 1.723409 +173.0709 1.713902 +175.0505 41.753986 +176.0584 2.509337 +177.0659 6.990045 +179.0451 1.560605 +184.0991 1.120692 +186.066 1.626112 +187.074 10.68923 +188.0823 2.26658 +191.0813 29.594282 +192.0767 7.210796 +193.0609 13.405461 +197.0706 0.881322 +204.0894 0.579562 +212.0942 0.668013 +215.0689 8.078054 +216.0765 1.623976 +218.0921 9.623051 +230.0928 1.09604 +306.1455 1.075837 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +64.9787 3.134413 +78.9402 3.425159 +96.9507 58.316862 +98.9845 0.600163 +106.9449 57.278272 +110.9663 0.229616 +114.9613 100 +118.9449 1.920802 +122.9401 0.278546 +128.9774 0.230422 +133.9559 26.351782 +134.9398 0.391209 +141.9509 0.496646 +143.9401 1.096674 +149.9514 0.233183 +150.917 12.091942 +161.9508 4.995691 +176.9198 1.220461 +177.9279 5.451241 +178.9355 0.846874 +179.917 12.185228 +179.9614 14.508919 +195.9392 0.564611 +197.9273 29.454089 +211.8887 1.270782 +212.8963 0.93722 +213.9045 3.972155 +293.8853 0.378574 +321.9201 1.48794 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +53.0384 0.218248 +65.0387 0.233311 +66.0464 0.930158 +70.0288 3.648062 +77.0386 2.878926 +79.0541 0.548236 +81.0335 0.337572 +88.0394 100 +91.0541 2.252257 +92.062 0.450192 +94.0413 2.674184 +95.0496 0.249875 +105.0336 1.382549 +105.0448 1.149065 +107.0491 1.177327 +109.0284 1.080727 +115.0542 3.804158 +116.0708 0.273238 +118.0413 0.819775 +119.0496 0.36943 +120.057 1.270516 +128.062 1.560791 +129.0699 2.91183 +131.049 0.256176 +134.0361 0.373506 +139.0541 0.314153 +141.0698 3.33433 +152.0621 1.003477 +155.0603 0.697291 +157.0646 1.568933 +158.072 0.613153 +165.0697 1.055749 +168.0567 0.310736 +169.064 0.302273 +181.0644 0.163143 +185.059 0.337302 +186.0676 1.595553 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +117.0458 5.481621 +186.0674 100 +260.129 4.581899 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +109.005 0.132106 +124.9821 1.940936 +127.0153 0.221113 +211.888 0.29853 +289.8761 100 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +70.0288 3.684861 +88.0757 0.16006 +114.055 6.687677 +125.0153 0.797877 +138.9946 13.277374 +165.0548 56.315958 +208.0522 0.149597 +215.0258 0.186872 +223.0756 0.344495 +238.0988 1.457965 +240.0325 0.119939 +242.0494 1.935324 +243.0211 0.328136 +243.0562 0.24027 +257.0356 0.490508 +258.0442 3.555597 +261.0679 0.253557 +266.0936 1.090297 +270.044 1.705932 +271.051 0.176535 +273.0678 19.443058 +286.039 1.684211 +301.063 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +117.046 66.17044 +186.0675 100 +304.1315 10.023317 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +62.0184 5.881949 +78.9943 86.41104 +93.0099 4.798279 +97.0051 1.440703 +106.9449 2.756429 +109.0053 2.385938 +124.982 90.555402 +127.0155 29.68337 +142.9926 100 +150.9167 3.257089 +161.9504 1.622379 +167.9167 4.168783 +176.92 12.931045 +179.9169 4.976096 +197.9273 4.087833 +211.8888 15.54033 +229.9004 3.935599 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +62.0185 5.412887 +78.9943 100 +93.01 10.699633 +97.0048 2.852395 +106.9451 7.251338 +124.9821 47.704874 +127.0154 15.25134 +142.9926 43.9997 +150.9167 5.152375 +167.9169 10.312471 +176.9201 26.822826 +179.9156 2.987732 +211.8892 4.862799 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +62.0184 0.621278 +78.9942 5.47743 +109.0048 1.307386 +110.9663 1.028273 +124.9819 100 +127.0153 20.839191 +142.9925 87.245932 +197.9274 1.144329 +207.9386 0.337142 +211.8886 2.155699 +211.9429 0.606544 +229.8992 4.280262 +289.8758 27.453647 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +62.0184 2.425096 +78.9943 26.746789 +109.0048 1.871552 +110.9661 1.051497 +124.982 100 +127.0154 24.941385 +142.9925 88.632325 +150.9173 0.829294 +167.9168 0.596344 +176.9199 1.894021 +179.9168 1.264147 +197.9273 2.824439 +207.9387 0.638233 +211.8888 11.17234 +229.8994 7.253604 +274.8514 0.727541 +289.8763 6.36608 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +78.9943 2.542737 +109.0048 1.606208 +110.9663 1.640997 +124.982 100 +127.0154 14.604343 +142.9925 78.083603 +211.889 0.273232 +211.9432 0.464107 +289.8759 57.135293 +321.902 19.843541 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +196.1802 86.754595 +297.16 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +117.0459 67.360359 +186.0672 100 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +79.0542 42.134904 +103.0542 29.332872 +105.0698 100 +123.0804 5.005609 +133.0647 38.115768 +133.0759 31.287541 +196.1779 5.00998 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +122.0727 1.410502 +168.0604 0.935305 +170.0397 1.40793 +185.0631 100 +242.0847 3.65742 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +53.0384 0.110536 +55.0542 0.892326 +80.0494 0.428224 +82.0651 6.693355 +83.0855 1.14076 +108.0443 0.235991 +109.076 0.978463 +110.06 10.488011 +125.0712 0.171179 +135.0553 13.455789 +136.0393 23.228176 +153.0657 100 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +83.0854 0.302656 +153.0657 100 +235.1443 14.43721 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +83.0856 0.352038 +153.0659 100 +235.1443 13.304844 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +53.0385 0.403699 +55.0541 2.09852 +65.0386 0.914549 +67.0416 1.400369 +80.0494 4.537712 +82.0651 22.301902 +83.0855 1.249687 +92.0496 0.341742 +107.0603 0.514019 +108.0443 1.059938 +109.0759 2.556635 +110.06 36.000499 +125.0713 0.307739 +135.0553 40.424518 +136.0393 65.702679 +151.05 0.280785 +153.0657 100 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +56.0495 3.708722 +57.0699 0.38644 +58.0288 9.859619 +61.0107 2.559643 +65.0055 1.803828 +71.9903 0.681672 +72.9981 13.117909 +88.0216 100 +106.0321 55.402213 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +133.0647 100 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +96.9508 38.02099 +110.9664 0.158002 +114.9613 58.618606 +124.9821 14.77369 +128.9769 0.240606 +142.9927 3.617728 +153.0134 3.311337 +171.0239 5.637953 +197.9275 100 +213.9047 5.336082 +225.9588 1.049152 +275.8603 2.99158 +293.8709 31.487671 +303.8913 0.293379 +321.9021 6.769959 +321.9218 0.912741 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +96.9507 35.522942 +98.9842 0.146308 +109.0049 0.151128 +114.9613 57.415882 +124.9821 15.154901 +128.9767 0.22298 +142.9927 4.044597 +153.0134 3.550773 +171.024 5.43653 +197.9274 100 +213.9046 5.485251 +225.9589 0.970679 +241.9362 0.17296 +275.8604 3.31816 +277.8937 0.363333 +293.871 31.729809 +303.8914 0.401985 +321.9022 7.55821 +325.9169 0.129852 +349.9332 1.509496 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +56.0495 8.919612 +58.0287 26.912852 +61.0107 5.850634 +71.9903 7.777045 +72.9981 100 +88.0216 98.021185 +106.0321 28.084262 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +79.0542 15.968439 +103.0542 5.427261 +105.0698 58.346194 +123.0804 9.592033 +133.0647 100 +133.0759 38.629113 +196.1804 2.954371 +298.1572 2.866226 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +65.0385 0.109204 +66.0464 0.787283 +70.0288 2.13858 +72.0808 0.202629 +77.0386 0.148349 +88.0393 100 +91.0542 0.421283 +92.0621 0.114032 +94.0413 1.235595 +105.0335 0.144052 +107.0492 0.639196 +116.0707 2.69593 +118.0414 0.518613 +119.0493 0.251196 +119.0729 0.109221 +120.057 1.519927 +129.0699 0.93628 +134.0362 0.330551 +141.0699 0.970086 +152.0622 0.208014 +157.0649 0.341692 +163.0628 0.476343 +165.0698 0.434365 +167.0856 0.408315 +169.0648 0.573022 +170.0725 0.125253 +177.0703 0.148473 +183.0804 0.476656 +185.0597 1.229954 +186.0675 1.923644 +187.0755 0.164742 +193.0755 0.1101 +195.0804 0.258337 +198.0672 0.135635 +211.0756 0.184801 +213.0547 1.979672 +238.0859 0.120486 +256.0967 0.271906 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0021359999777814664 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2078 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +105.0707 11.818368 +149.0602 100 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +53.0384 0.638997 +65.0384 0.262488 +66.0464 1.858189 +70.0288 17.145107 +77.0386 4.545388 +79.0543 4.390657 +81.07 1.260856 +86.9996 0.694646 +88.0758 0.283264 +89.0385 0.531509 +91.0541 0.719402 +92.0261 0.558448 +94.0414 2.405397 +105.0334 1.053502 +105.0447 1.669915 +107.0493 0.979036 +109.0284 1.665044 +109.0648 5.398987 +110.9995 1.897859 +114.055 3.305223 +121.0285 2.239631 +122.0363 11.145271 +125.0153 27.475583 +129.0098 0.47038 +131.0489 0.877958 +133.028 0.38248 +133.0651 0.437546 +135.0441 0.518009 +137.0149 1.76324 +137.0598 14.106322 +138.9946 44.00357 +139.0056 9.452364 +146.0365 0.680005 +148.0512 0.331219 +150.0311 1.075481 +152.062 7.660403 +155.0705 1.142319 +162.9944 1.974263 +165.0548 100 +166.0779 3.094336 +167.0856 11.841473 +168.0569 0.246549 +176.062 1.041106 +177.0699 5.398946 +178.0778 5.849695 +179.0856 2.604694 +180.0567 1.878974 +181.0643 0.940651 +187.0309 5.859539 +192.0568 0.679267 +193.0659 1.550014 +194.0726 3.771249 +195.0805 16.171256 +199.031 8.961152 +200.0386 0.776716 +201.0466 3.371534 +202.0541 0.277529 +206.0722 0.893954 +207.0807 1.98307 +208.0516 0.792978 +208.0877 0.958993 +212.0387 4.56929 +213.047 2.044304 +215.0259 26.491361 +220.0515 0.49542 +221.0602 0.575929 +222.0678 0.401669 +223.0754 19.740105 +226.0175 1.539117 +227.0259 30.103375 +228.0335 5.941429 +229.0414 7.110502 +230.0497 2.156837 +235.0755 6.310356 +237.0921 0.611394 +238.0989 13.445268 +239.0256 1.618954 +240.034 1.496496 +241.0417 5.572245 +242.0493 51.299483 +243.0207 28.830947 +251.0699 1.543213 +255.0216 0.842132 +257.0363 9.162325 +258.0441 23.042888 +269.0367 0.724957 +270.0437 1.850636 +273.0675 5.900699 +285.0306 1.199898 +286.0399 0.714606 +303.0431 0.401283 +390.1351 0.495114 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0144 100 +141.0259 38.576711 +195.9602 5.589394 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +64.9789 0.281311 +96.9508 56.432157 +98.9842 0.331736 +106.945 3.300531 +109.005 0.173276 +110.9662 0.256271 +114.9614 94.750742 +116.9658 0.246127 +124.9822 1.217453 +128.9766 0.307168 +133.956 4.242536 +150.9169 0.75599 +161.9509 0.852271 +177.9279 1.775261 +179.9615 11.151926 +195.939 0.489588 +196.9186 0.240504 +197.9275 100 +211.8894 0.521397 +212.8971 0.919184 +213.9047 21.455314 +229.8995 1.218578 +275.8606 4.176028 +321.9199 1.864781 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +58.0651 1.064553 +74.0237 4.257836 +86.0964 1.108424 +102.0549 100 +103.1229 0.320156 +129.1022 0.840323 +144.1019 18.405663 +147.1128 1.427687 +189.1598 30.263889 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 1.674535 +111.0026 61.882311 +122.0359 1.395407 +151.0086 20.394369 +165.0242 17.251847 +166.0322 100 +168.024 15.513788 +212.025 44.584923 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +79.0413 0.364979 +80.0493 0.122962 +93.0572 0.106857 +105.0447 44.435379 +106.0523 0.152112 +107.0604 1.724132 +114.0663 0.188476 +134.0713 0.335156 +148.0507 0.117992 +218.1035 100 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +88.0394 35.232058 +116.0706 100 +213.0912 0.242927 +256.0969 69.683081 +258.1485 0.410662 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +139.0306 0.18457 +163.0309 0.113868 +164.0395 0.146678 +188.0417 0.126233 +199.0162 0.205702 +251.0025 73.092398 +263.0033 0.193144 +273.0299 0.163494 +291.0334 7.320429 +301.0626 0.165215 +309.0083 0.320021 +309.0447 0.322004 +323.0233 0.247921 +337.039 100 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +54.0338 0.13319 +57.0447 0.429343 +63.9949 0.133523 +69.0446 0.134049 +70.9949 0.219376 +86.0059 2.210625 +109.0636 0.408201 +110.0713 11.6612 +111.0791 1.448027 +112.0091 0.108226 +113.0168 31.024725 +119.9668 1.085026 +121.9824 0.318792 +127.0198 0.59642 +131.9668 100 +132.9746 0.587417 +141.0356 0.266467 +142.0433 0.974516 +143.0511 0.978378 +146.9778 3.125378 +147.9856 4.434548 +148.9933 0.270163 +152.0276 0.374634 +153.0228 0.993301 +167.0386 1.535951 +168.0464 13.937847 +169.0542 71.664638 +172.9808 2.065942 +174.9726 5.026247 +188.0043 0.191256 +203.0153 0.322988 +204.0228 1.122123 +206.0148 0.683551 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04717600003800726 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0014 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +57.9757 100 +122.0361 16.233817 +150.0006 39.614083 +165.0243 81.340477 +166.0321 21.68475 +195.9466 19.255503 + +# SampleName = Perfluorooctane sulfonamidoacetic acid +# InChI = InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30) +# InChIKey = AYLOUUCBACYHAB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017651999996814993 +# MSLevel = MS2 +# IonizedPrecursorMass = 555.9517 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000001001100101100000101000100000001100000100000110000101010110000100001000011101000111010101110000010100101111111010010000000000000000000000000000 +168.9895 6.009643 +218.986 25.537307 +418.9733 55.264151 +497.9459 100 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +58.0651 15.263099 +74.0237 30.393788 +84.0809 0.405975 +86.0964 5.959766 +102.055 100 +129.1022 0.76948 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +62.0185 3.686023 +78.9943 100 +93.01 14.032391 +97.0046 3.756254 +106.9448 5.345688 +124.982 47.092997 +127.0154 17.875706 +142.9926 51.191347 +161.9503 6.441559 +167.9169 11.508586 +176.9201 21.905443 +179.9166 3.322081 +211.8894 7.595363 +289.8804 4.893552 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +78.0339 1.022697 +94.0286 0.188877 +96.0444 0.898683 +111.9949 1.228187 +114.0106 3.059433 +139.9899 19.534353 +242.081 0.142514 +243.0918 0.441202 +253.0772 0.137457 +254.084 0.543318 +264.0572 0.20966 +271.0867 20.749441 +272.0945 19.75334 +279.069 0.19429 +289.0526 4.767803 +305.0485 0.205175 +306.0543 0.172538 +307.0634 100 +328.0163 0.183444 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +301.0617 3.905553 +388.1312 100 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +58.0651 2.546975 +74.0237 6.353844 +86.0964 2.124014 +102.0549 100 +103.123 0.266989 +129.1022 0.831482 +144.1019 3.474796 +147.1127 0.442203 +189.1593 1.939775 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +64.9787 0.54219 +78.9401 0.904163 +80.9737 0.188526 +96.9508 59.207504 +98.9844 0.539177 +106.945 22.411112 +109.0048 0.392844 +110.9666 0.431875 +114.9613 100 +133.9559 18.935585 +149.9512 0.208976 +150.917 6.205078 +161.9511 2.03778 +177.9281 6.387347 +178.9362 0.541457 +179.9173 4.037754 +179.9615 23.014089 +195.9382 1.069552 +197.9274 60.197109 +211.889 1.725496 +212.8966 1.815339 +213.9047 13.637999 +229.8996 1.083481 +275.8609 1.051899 +321.9204 1.878767 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +96.9508 7.592119 +114.9613 6.913934 +124.9821 9.368246 +142.9926 2.75905 +153.0133 2.958903 +171.024 5.010348 +197.9274 29.405669 +213.9045 0.181952 +225.959 0.4914 +241.9361 0.116744 +275.8604 0.365605 +293.871 7.653108 +303.892 0.75673 +321.9022 40.058598 +325.9245 0.134778 +349.9337 100 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +145.9558 1.450116 +163.966 0.415963 +181.9326 6.044252 +197.9274 23.180973 +209.9275 100 +237.9224 13.900233 +255.9326 7.115505 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +74.0236 0.606652 +86.0965 0.18721 +102.0549 61.638616 +103.1231 0.1258 +129.1021 0.361263 +144.1019 100 +147.1128 1.234321 +189.1604 0.188273 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +301.0625 4.326139 +388.1305 100 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +88.0393 59.643464 +116.0707 98.581598 +230.118 0.475186 +256.0967 32.487225 +302.1386 100 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +64.9785 0.145572 +78.9402 0.282413 +80.9737 0.132016 +96.9507 53.595063 +98.9843 0.290773 +106.9449 3.145408 +109.0047 0.141652 +110.9663 0.443368 +114.9613 95.257087 +124.982 0.851325 +128.977 0.148766 +133.9558 4.014737 +142.9928 0.209265 +149.9504 0.164489 +150.9169 0.7306 +161.9508 0.628233 +177.928 1.477791 +179.9613 11.449948 +195.9384 0.316941 +196.9199 0.177932 +197.9275 100 +211.8893 0.380302 +212.8968 0.801928 +213.9045 18.355629 +275.8603 3.987037 +277.8941 0.271108 +293.851 0.167661 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +64.9786 2.775772 +78.9401 2.957645 +96.9507 60.269923 +106.9449 57.241785 +110.9664 0.399944 +114.9613 100 +118.9449 1.234055 +133.9558 25.961405 +134.9634 0.493688 +143.94 0.957981 +150.917 7.842854 +161.9508 4.804946 +176.92 0.841116 +177.9279 4.468405 +178.9353 0.528068 +179.9169 11.242745 +179.9613 13.322773 +195.9387 0.263526 +197.9274 30.213729 +211.8885 0.95629 +212.8967 0.882215 +213.9046 3.159429 +293.8488 0.865598 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +51.0229 0.830449 +53.0385 2.137849 +65.0386 2.36178 +66.0464 12.426099 +69.0335 0.866018 +70.0287 29.189689 +77.0386 22.072249 +79.0542 15.256971 +81.0698 3.920713 +86.9996 2.927041 +89.0385 3.920659 +90.0464 0.627 +91.0543 2.436811 +92.0256 4.584513 +94.0413 11.653226 +95.0491 2.003916 +98.9995 2.082268 +102.0464 2.001132 +105.0334 2.618414 +105.0447 11.299633 +107.0126 2.377335 +107.0492 2.888314 +109.0284 3.136099 +109.0647 14.993042 +110.9995 8.221859 +114.0548 1.539309 +117.0337 1.304187 +118.0413 1.469042 +121.0284 12.738167 +122.0362 37.031691 +125.0152 57.207987 +126.0312 0.652341 +129.0101 1.744712 +131.0492 1.875579 +133.0282 0.816742 +135.0439 1.363088 +137.015 3.650826 +137.0596 20.395635 +138.9945 52.999248 +139.0057 44.825487 +146.0361 0.879538 +149.0152 2.172145 +150.0312 1.748059 +151.0381 0.866004 +151.054 4.641633 +152.062 92.995208 +153.0697 1.78447 +155.0702 1.593042 +162.9944 4.890624 +163.054 2.402515 +164.0618 3.812188 +165.0546 65.737094 +165.0697 63.549942 +166.0776 24.949479 +167.0854 38.098761 +168.0566 2.088238 +176.0619 14.24085 +177.0697 25.903125 +178.0776 33.249342 +179.0602 2.514868 +179.0853 6.448071 +180.0568 14.797825 +181.0647 2.923186 +187.0308 27.790324 +192.0569 7.032971 +193.0645 5.086536 +193.076 1.369487 +194.0725 19.20419 +195.0803 33.5188 +198.0236 1.117632 +199.0308 88.786081 +200.0387 2.008495 +201.0464 5.374401 +205.0647 6.235787 +205.0758 2.860818 +206.0725 1.579442 +207.0805 4.343233 +208.0519 3.523185 +208.0884 1.571932 +211.0308 3.009007 +212.0386 24.903777 +213.0464 3.548794 +215.0257 57.417928 +220.0528 1.250761 +221.0595 2.945407 +222.0678 1.745515 +223.0752 16.66967 +226.0178 3.798627 +227.0257 100 +228.0335 12.952821 +229.0413 7.438142 +230.0489 1.111942 +235.0752 6.408875 +238.0988 3.686127 +239.0256 2.947536 +240.0342 0.776943 +241.0414 11.291855 +242.0491 45.480452 +243.0206 42.383683 +255.0205 1.117243 +257.0363 8.565452 +258.0439 7.874424 +283.0169 0.637241 +285.0309 0.701269 +388.1316 0.784065 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +145.9557 1.495009 +163.9663 0.498548 +179.9168 0.260153 +181.9324 6.069088 +197.9274 24.249121 +209.9274 100 +237.9221 13.498631 +255.9327 7.986334 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +62.9632 6.813326 +106.9449 4.062662 +109.9792 4.801417 +127.9897 1.634327 +133.9557 4.15718 +143.9403 1.871113 +145.9558 100 +146.9638 0.899569 +161.9508 5.276181 +163.9664 93.689099 +173.9506 0.868472 +179.9168 67.848411 +181.9325 86.953322 +197.9274 84.640541 +209.9274 55.424269 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +62.9632 1.964475 +127.9898 0.286338 +145.9558 14.973386 +161.9508 0.663494 +163.9663 15.086153 +173.9508 0.278837 +179.9168 5.525114 +181.9324 44.940348 +197.9273 25.675378 +209.9274 100 +237.9217 0.461907 +237.9328 0.324353 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +62.9632 6.315136 +84.9841 1.129517 +99.9945 1.107962 +106.945 16.626638 +108.971 0.760159 +109.9792 26.64021 +118.9449 4.84342 +127.9896 4.965207 +133.9558 8.551345 +143.9401 12.898352 +145.9558 98.708013 +146.9634 2.462262 +161.9507 11.139204 +163.9663 71.908509 +179.9168 100 +179.961 5.059349 +181.9325 22.196445 +197.9274 60.829974 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +179.9166 0.285333 +197.9274 4.484638 +209.9273 22.512768 +237.9224 100 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +64.9786 0.465538 +78.9402 0.982285 +96.9507 57.763119 +98.984 0.506247 +106.9449 21.647791 +110.9663 0.2721 +114.9613 100 +116.9659 0.199066 +122.94 0.235379 +124.982 0.228001 +133.9558 19.280991 +134.9399 0.268252 +134.9635 0.203461 +141.9511 0.275968 +149.9511 0.303879 +150.917 4.287539 +161.9508 2.156656 +176.9196 0.280015 +177.9279 4.610072 +178.9358 0.367855 +179.917 3.72395 +179.9613 20.922492 +195.939 0.501862 +196.9194 0.401434 +197.9274 61.381112 +211.8891 1.322637 +212.8969 1.346521 +213.9046 9.330138 +229.8995 0.964288 +275.8603 1.078577 +293.8853 0.168639 +321.9012 0.171394 +325.9183 0.199832 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +56.0495 6.291222 +58.0288 17.699348 +61.0107 4.650347 +65.0056 2.508419 +71.9903 3.030664 +72.9981 41.586104 +88.0216 100 +106.0321 40.638425 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +79.0543 2.501392 +105.0698 12.416659 +123.0805 1.78074 +133.0647 100 +133.0759 9.892657 +297.1612 1.388991 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +79.0416 0.335538 +83.0239 0.148459 +98.04 6.900521 +101.0198 0.547583 +126.035 1.898597 +128.0306 8.871792 +129.0384 6.466928 +131.0239 1.748642 +134.0474 4.534339 +135.0353 1.547527 +136.043 0.419382 +140.0306 0.419574 +144.0255 3.812113 +146.0212 12.618765 +147.029 3.138709 +148.0368 100 +151.0305 0.24281 +153.0459 0.80463 +155.0415 8.676714 +156.0256 0.625382 +160.037 0.224426 +160.0504 0.184911 +161.045 0.158318 +162.0461 0.657592 +163.0301 0.90395 +164.0317 1.01733 +173.032 0.627153 +174.0162 71.172797 +175.0477 4.078016 +176.0318 66.248636 +179.0188 2.406919 +181.0405 0.596818 +183.0364 36.507018 +185.0322 0.737117 +190.0409 0.323702 +192.0269 0.468041 +201.0274 0.275302 +203.0428 99.308717 +213.0272 0.241628 +230.0536 12.985163 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +55.0542 0.174706 +72.0808 2.307566 +91.0543 0.397122 +98.0601 5.970939 +116.0707 19.969917 +117.0699 0.564999 +117.1023 2.507484 +119.0855 100 +144.0655 1.675129 +158.1176 0.810596 +186.1125 0.652882 +203.1399 0.473758 + +# SampleName = Iprovalicarb +# InChI = InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16?/m0/s1 +# InChIKey = NWUWYYSKZYIQAE-LBAUFKAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000012975448 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.2173 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000001000000010001100000000000010010000000000100010100001010001001000010000000101101010011010001111111111000000000000000000000000000 +55.0542 1.171349 +72.0808 4.320093 +77.0385 0.242897 +79.0542 0.698385 +91.0543 15.739309 +93.0699 1.400179 +98.0601 3.387623 +103.0542 2.335894 +104.0621 1.429092 +115.0543 0.352464 +116.0706 2.993356 +117.07 14.364307 +119.0855 100 +131.0604 0.598528 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +78.9942 0.246421 +124.982 10.063514 +127.0155 0.343885 +142.9926 7.070552 +289.8759 8.680466 +321.9022 100 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +121.0649 2.165062 +122.0727 0.224674 +154.0443 0.102419 +169.0683 100 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +51.0228 0.191187 +78.0339 4.521765 +79.0417 7.111524 +80.0494 0.765556 +92.0495 0.665941 +93.0573 0.446394 +96.0444 0.817924 +98.0349 0.352767 +103.029 0.370294 +105.0446 100 +107.0603 0.377327 +111.0314 2.413478 +121.0397 0.310974 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +131.9669 1.74344 +168.0764 0.124512 +174.9726 0.224037 +179.0381 0.13631 +180.0463 0.424918 +181.0541 0.3089 +182.0621 0.192781 +210.057 30.773839 +211.0646 100 +227.0595 0.409401 +245.0256 4.348476 +246.0335 11.753508 +248.0253 3.081807 +262.0283 0.574002 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +124.9821 2.217973 +127.015 0.135552 +142.9927 0.242008 +211.8883 0.214906 +289.8759 100 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +145.9564 0.475573 +179.9165 0.343638 +181.9326 0.694624 +197.9273 9.797344 +209.9273 24.11084 +237.9224 42.539132 +255.933 100 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +56.0495 1.826458 +57.0697 0.2362 +58.0288 5.708638 +61.0106 1.491106 +65.0056 2.355312 +72.9981 2.68811 +88.0216 100 +89.0599 0.26451 +106.0322 66.694611 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +58.0651 0.580217 +67.0543 0.304859 +69.0699 9.564723 +86.0965 40.174066 +97.0649 1.715327 +114.0913 0.452182 +149.071 7.404844 +163.0503 4.656416 +175.0503 1.553731 +176.1073 0.31595 +177.0664 0.255299 +177.1027 0.204341 +187.0868 0.456701 +191.0816 4.15555 +192.0768 15.111697 +193.0609 56.354662 +210.0871 0.826415 +217.1336 13.605467 +218.0925 13.27474 +219.1128 3.647978 +220.0962 0.768808 +220.1081 2.752186 +221.092 0.774817 +234.1598 0.881062 +235.0951 3.086051 +236.1026 0.37585 +243.1128 10.063088 +245.0795 1.925064 +246.0875 60.48574 +260.1394 23.017015 +261.1235 100 +262.1553 0.609327 +263.0899 4.167023 +264.0979 45.456041 +278.1498 20.875115 +288.1343 2.526764 +306.145 49.833568 + +# SampleName = Methoxyfenozide +# InChI = InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) +# InChIKey = QCAWEPFNJXQPAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.031244000069818867 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2173 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001000000010001000000000000011110000000000000010110001010010111100000000000101111110111010101111111111000000000000000000000000000 +91.0541 2.167853 +93.0697 1.900331 +103.0547 0.410874 +105.0698 1.28331 +121.0642 0.478232 +133.0646 38.403261 +149.0595 100 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +70.0288 7.472763 +77.0384 0.307031 +79.0542 0.465022 +88.0755 0.224472 +107.0498 0.114939 +109.0647 0.472244 +110.9993 0.276575 +114.0551 4.372747 +118.0418 0.104928 +122.0362 1.033691 +125.0153 9.104903 +126.031 0.157071 +131.0498 0.140717 +133.0657 0.146751 +137.015 0.520189 +137.0597 2.620781 +138.9947 28.762562 +146.0361 0.132794 +148.052 0.215109 +149.0154 0.149784 +151.0381 0.164748 +152.0617 0.252241 +155.0705 0.231228 +162.9944 0.727085 +165.0548 100 +167.0853 1.157581 +177.0697 0.365679 +178.0775 0.783246 +179.0859 0.489231 +187.0302 0.272263 +193.0646 0.207582 +194.0724 0.33073 +195.0805 3.572981 +199.0308 0.682954 +201.0471 0.398502 +207.0808 0.33959 +208.0521 0.182087 +208.0888 0.263197 +212.038 0.493907 +213.0471 0.528947 +215.0259 4.335197 +222.0665 0.17172 +223.0756 5.799672 +226.0184 0.312812 +227.0259 2.23239 +228.0335 1.140779 +229.0416 2.120841 +230.049 1.1447 +235.0753 1.865188 +238.0989 10.981187 +239.0257 0.282994 +240.0337 0.758763 +241.0419 1.103326 +242.0494 22.872459 +243.0209 7.639557 +243.0574 1.16971 +251.0703 0.938708 +256.0282 0.849077 +257.0365 4.244633 +258.0443 22.70381 +266.0939 2.002041 +269.0364 0.590353 +270.0444 3.592905 +271.0154 0.313719 +273.0678 23.095484 +285.0313 0.436058 +286.0391 2.383958 +301.0628 14.343846 +303.043 0.12188 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +96.9508 0.333317 +114.9612 0.167021 +124.9821 0.704682 +153.0133 0.682411 +171.024 0.159279 +197.9275 11.311624 +213.9042 0.536112 +225.9593 0.135764 +272.9821 1.172696 +275.8603 0.874062 +293.8709 17.377208 +303.8917 3.645915 +321.9021 100 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +153.0658 100 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +62.0185 5.211672 +78.9943 87.300631 +93.0101 5.191115 +97.0045 1.475878 +106.9447 2.547278 +109.005 2.330133 +110.9665 1.810318 +124.9821 96.235016 +127.0155 29.258056 +142.9926 100 +150.9171 4.924844 +167.917 6.927034 +176.9201 11.518417 +179.9166 4.155224 +197.9275 3.244992 +211.889 18.776865 +229.8995 4.797049 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +55.0542 0.439907 +82.0651 1.149154 +83.0855 1.135872 +109.076 0.18907 +110.0601 1.606339 +135.0553 2.346325 +136.0393 4.511162 +153.0658 100 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +56.0495 0.506074 +70.0289 0.153421 +71.0606 0.350599 +85.0396 0.516489 +92.0495 0.202985 +93.0574 0.220847 +99.0553 21.672051 +107.0606 0.197222 +114.0105 0.90859 +126.0105 17.840706 +127.018 0.259197 +128.0262 100 +133.0762 0.459271 +142.0054 0.241106 +169.0165 0.513344 +169.0526 1.612648 +176.0819 3.383709 +177.089 0.111766 +194.048 0.983775 +195.032 3.795019 +212.0584 91.042591 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1448 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +69.0697 0.197558 +86.0964 1.299761 +149.0703 0.235356 +192.0776 0.138124 +193.0609 0.735402 +210.0875 0.137303 +217.1337 1.425008 +220.1079 0.150837 +234.1598 0.351275 +235.0956 0.141803 +243.1135 0.147891 +246.0875 1.358422 +260.1395 2.777219 +261.1235 9.164461 +262.1549 0.349785 +263.0893 0.266152 +264.0979 10.006603 +278.1499 9.575867 +288.1341 1.564107 +306.1445 100 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +70.0288 0.790691 +114.055 3.161071 +138.9942 0.295625 +165.0545 2.10597 +208.0514 0.132129 +273.0676 0.360919 +301.0626 100 +302.0558 0.117289 +388.1302 30.4133 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +79.0542 0.277746 +91.0543 0.591189 +93.0696 0.166288 +94.078 0.169522 +103.0542 0.238524 +107.0492 3.791395 +108.0568 0.184359 +109.0649 0.861828 +121.0649 6.015537 +122.0727 66.931828 +123.0443 0.121226 +123.0808 0.348225 +136.0884 1.246163 +137.0598 0.691038 +138.0675 1.790778 +141.0372 0.454104 +152.0291 2.066836 +153.0369 12.300142 +168.0604 64.148678 +170.0397 100 +185.063 56.211779 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +107.0491 0.45261 +121.0648 0.608503 +122.0726 14.760844 +136.0884 0.454701 +137.0597 0.293699 +138.0675 0.333703 +141.0366 0.20317 +153.0367 0.237457 +168.0603 16.728762 +170.0396 27.707766 +185.063 100 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +53.0386 0.180581 +77.0385 0.612388 +79.0542 0.932285 +91.0542 1.814877 +93.0699 0.39583 +94.0778 0.466149 +95.0494 0.575899 +103.0543 1.160488 +104.062 0.191534 +105.0448 0.30208 +107.0491 13.171624 +108.057 0.506218 +109.0648 6.349332 +121.0649 8.604446 +122.0726 100 +123.0442 0.321911 +123.0808 0.248055 +125.0424 0.344809 +135.0802 0.184442 +136.0883 0.692585 +137.0597 0.521644 +138.0675 1.740815 +151.0207 0.508187 +152.0291 6.247748 +153.0368 47.142875 +168.0603 44.451663 +170.0396 61.05184 +185.0638 8.887259 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02047200001698002 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.039 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +146.0224 93.427644 +228.0509 100 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +53.0385 0.235041 +77.0385 0.433863 +79.0542 0.709568 +91.0542 1.512325 +93.07 0.433391 +94.0778 0.318237 +95.0494 0.379654 +103.0543 0.965268 +104.0622 0.17032 +105.0447 0.401412 +107.0491 11.497978 +108.0568 0.369194 +109.0648 5.527155 +121.0648 9.141857 +122.0726 100 +123.0441 0.419065 +123.0804 0.322212 +125.0419 0.430586 +135.0806 0.284623 +136.0882 0.656064 +137.0598 0.357496 +138.0675 1.699057 +139.0574 0.108457 +151.0209 0.529039 +152.0291 5.958686 +153.0369 45.745183 +168.0604 44.38948 +170.0396 60.933645 +185.063 8.169567 + +# SampleName = Fenoxycarb +# InChI = InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +# InChIKey = HJUFTIJOISQSKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001100010000100000100111111001110001011110001000001110011111001011011111111111000000000000000000000000000 +70.0288 0.393465 +88.0393 100 +94.0415 0.187747 +116.0707 48.649199 +163.0626 0.455013 +183.0796 0.17764 +185.0595 0.239566 +186.0679 0.173424 +187.0748 0.418899 +211.0752 1.567356 +213.0543 0.649629 +213.0909 0.827262 +230.1173 0.404873 +238.0853 0.207437 +256.0968 31.321164 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +90.0339 0.401299 +99 0.203858 +103.0324 0.134381 +126.0105 100 +128.0265 0.460597 +151.0058 3.474627 +157.051 1.366911 +158.0715 0.244469 +166.0174 0.285201 +182.978 0.322176 +186.0139 55.888453 +190.0433 2.696489 +193.0276 5.119084 +194.0481 3.20231 +205.0276 1.846069 +209.9884 0.132848 +211.0093 18.363932 +217.0542 23.667454 +218.062 0.57786 +220.0518 0.2386 +225.0005 0.382965 +226.0201 41.34075 +236.0045 9.972277 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +53.0386 0.743922 +77.0385 1.432737 +79.0542 2.264674 +81.0332 0.18763 +81.0698 0.213146 +91.0542 3.911353 +93.0699 0.859866 +94.0777 0.844929 +95.0492 1.184345 +103.0542 1.612007 +104.0621 0.557578 +105.0447 1.188499 +105.0698 0.186227 +107.0491 35.308323 +108.057 0.867579 +109.0648 21.445575 +121.0648 11.083371 +122.0726 100 +123.0262 0.131189 +123.044 0.780521 +125.0419 1.173429 +135.0258 0.146495 +135.0804 0.342195 +137.0598 0.347944 +138.0674 0.989876 +151.0212 2.537486 +152.0291 8.40689 +153.0369 65.682442 +168.0603 17.237551 +170.0396 20.722871 +185.0629 1.136112 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +55.0543 0.219677 +83.0855 1.04005 +135.0552 0.238386 +136.0396 0.408913 +153.0657 100 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +90.0338 0.318138 +98.9997 0.15041 +126.0105 80.984625 +151.0056 0.653812 +186.0139 6.80645 +190.0441 0.196287 +193.0278 0.237796 +211.0092 1.334567 +217.0542 1.426761 +226.02 1.81738 +236.0047 0.70622 +253.031 100 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +90.0341 0.192302 +101.0168 0.535486 +103.0325 1.1772 +126.0105 43.791488 +129.0118 0.669245 +143.0373 0.278498 +168.0325 0.665966 +186.014 2.798658 +192.0591 2.377443 +211.0094 0.303694 +228.0359 100 +229.0195 0.330709 +254.0151 53.557568 +271.0409 10.12044 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +63.0229 0.138354 +90.0339 2.337578 +91.0417 0.208515 +98.9997 0.922184 +126.0106 100 +144.0211 1.125425 +151.006 0.298523 +211.009 0.139895 +253.031 0.272058 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +145.9556 0.339406 +179.9169 0.295754 +181.9319 0.537297 +197.9274 10.369116 +209.9274 24.488632 +237.9222 41.438027 +255.933 100 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +56.0495 0.701161 +58.0287 3.901334 +61.0106 0.581236 +65.0056 4.537812 +88.0215 100 +89.0599 0.676079 +106.0322 71.408728 +107.0705 0.216789 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +103.0324 0.274878 +126.0104 3.124288 +228.0357 24.009085 +254.0151 58.946799 +271.0417 100 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +90.0339 1.549124 +91.042 0.160608 +98.9997 0.545333 +101.0169 1.028303 +103.0325 0.550225 +126.0106 100 +129.0118 0.454078 +132.0557 0.91515 +133.076 0.152022 +144.0213 0.776958 +165.0482 0.383997 +168.0324 0.668412 +186.0141 0.474066 +192.0591 0.868221 +211.009 0.201023 +228.0365 2.863271 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +63.023 1.628906 +65.0385 0.319048 +72.984 2.254091 +80.0498 0.186598 +81.0336 0.366254 +90.0339 20.160569 +91.0417 3.90443 +98.9996 18.839312 +101.017 0.557641 +103.0323 0.452678 +106.0649 0.182535 +108.0444 1.261328 +126.0106 100 +127.0185 0.904527 +129.0114 0.226455 +132.0556 0.601714 +137.017 0.223066 +144.0212 4.600983 +165.0479 0.127713 +228.0434 0.866211 +254.0273 0.855424 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +90.0338 0.411353 +101.0169 1.205386 +103.0325 0.624292 +126.0106 100 +129.0117 0.454078 +132.0556 0.506478 +144.021 0.150236 +165.0481 0.326767 +168.0324 0.796241 +186.014 2.511329 +192.0591 3.045826 +211.009 0.402106 +228.0357 27.613623 +229.0197 0.11802 +254.0151 4.673516 +271.0421 0.158607 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +63.0229 0.345021 +72.9839 0.358882 +90.0338 6.611817 +91.0416 0.891672 +98.9996 3.777606 +101.0168 0.635693 +103.0323 0.3933 +108.0443 0.336853 +126.0105 100 +127.0183 0.527568 +128.0262 0.102285 +129.0117 0.258268 +132.0556 0.719476 +133.0762 0.168678 +144.0211 2.236558 +165.0483 0.279037 +168.0324 0.289078 +211.0094 0.103514 +228.0368 0.267942 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +90.0336 0.120407 +101.0169 0.49683 +103.0325 0.886399 +126.0106 43.003534 +128.0264 0.126314 +129.0117 0.542436 +143.0371 0.24308 +168.0324 0.555946 +186.014 2.845495 +192.0591 2.395692 +211.0091 0.334072 +228.0358 100 +229.0199 0.314586 +254.0151 54.84485 +271.0416 10.80549 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +78.0337 0.220048 +79.0417 3.21905 +80.0494 0.56841 +92.0494 0.297531 +93.0573 0.350189 +98.0349 0.320638 +105.0446 100 +106.0524 0.422481 +107.0603 1.855391 +111.0314 0.796858 +120.0557 0.211334 +134.071 0.370301 +148.0505 0.177328 +218.1038 1.454281 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +55.0541 0.200652 +57.0699 0.207592 +70.04 61.59677 +79.0541 0.161575 +81.0699 0.475332 +82.0401 1.910774 +83.0481 0.467877 +89.0387 5.192154 +90.0464 0.928402 +91.0539 0.228259 +94.0653 0.342618 +95.0732 0.227746 +98.9996 2.443169 +102.0465 0.646722 +103.0542 0.464014 +115.0543 3.736432 +116.0622 7.067788 +122.9997 0.429923 +125.0153 100 +128.0496 2.778706 +129.0449 1.067363 +129.057 0.187992 +129.0701 0.594045 +130.0653 2.007473 +130.0778 0.24492 +131.073 0.559576 +137.0154 2.260331 +139.0313 0.417684 +142.0781 0.209842 +143.0604 0.60684 +143.0728 0.810513 +143.0858 0.499257 +146.0596 0.35177 +149.0156 1.219648 +150.0105 3.103531 +151.031 4.79857 +152.062 0.233408 +153.0693 0.641259 +156.081 0.396717 +163.019 0.204298 +164.0262 2.621632 +167.0857 0.424554 +175.0301 0.271168 +178.0424 0.446249 +190.0417 0.165721 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +80.0494 0.39003 +105.0447 100 +107.0603 2.561611 +114.066 0.265827 +134.0713 0.906088 +148.0506 0.298907 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +56.0495 1.533986 +65.0386 1.760613 +67.0542 0.155473 +70.0288 1.32439 +71.0604 0.765416 +78.0338 0.429728 +79.0543 0.26423 +80.0494 0.485468 +85.0397 0.723618 +90.0339 2.664283 +91.0417 0.454671 +92.0495 6.677962 +93.0573 4.507157 +96.0444 1.304187 +98.9996 1.528723 +99.0553 26.941497 +101.0156 0.426022 +106.0651 1.180225 +107.0604 2.185055 +109.0523 0.268317 +110.0601 2.072158 +114.0105 11.653085 +116.0495 0.201082 +118.0528 0.338156 +120.0681 0.757174 +121.076 0.434116 +123.0554 1.199521 +126.0105 61.061266 +127.0184 7.115409 +128.0262 100 +131.0606 0.339171 +132.0679 0.373716 +133.0761 3.576103 +134.0832 0.221323 +140.0261 0.201397 +141.0213 0.922816 +142.0055 1.33957 +142.0293 0.908531 +144.0211 1.946645 +149.0717 0.239947 +154.0291 0.357825 +156.0451 0.275025 +168.0209 0.185706 +169.0163 0.740678 +169.0527 0.948048 +176.0818 2.781607 +194.048 1.509153 +195.0321 1.221144 +210.0421 0.235455 +212.0595 3.16114 +214.0606 0.258607 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +99.0553 10.090048 +126.0106 0.622424 +128.0262 100 +169.0527 0.593314 +176.082 0.221175 +194.048 0.358058 +195.032 3.786625 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +56.0494 0.351164 +70.0287 0.108845 +71.0603 0.215829 +85.0396 0.566235 +92.0494 0.264509 +93.0574 0.261411 +99.0553 21.334941 +107.0603 0.134543 +114.0105 0.644294 +126.0105 16.850914 +127.0184 0.235728 +128.0262 100 +133.076 0.311945 +142.0053 0.219666 +169.016 0.258937 +169.0527 1.40838 +176.0818 3.370587 +194.0481 0.879603 +195.032 3.802682 +212.0585 86.707081 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +56.0495 0.672374 +65.0386 0.239158 +70.0288 0.348301 +71.0604 0.466715 +78.034 0.102045 +85.0396 0.740553 +90.0339 0.281142 +92.0494 0.899604 +93.0573 1.014598 +96.0447 0.115774 +99.0553 22.093325 +106.0652 0.369051 +107.0604 0.736986 +110.06 0.556962 +114.0105 3.855532 +120.0685 0.213505 +123.0553 0.253742 +126.0105 38.661022 +127.0183 1.846887 +128.0262 100 +133.076 1.849428 +135.0557 0.109615 +141.0212 0.123571 +142.0055 0.564468 +142.0293 0.294706 +144.0211 0.470221 +148.0871 0.151965 +156.0447 0.144157 +167.0372 0.151678 +168.0212 0.205711 +169.0162 0.607294 +169.0528 1.536392 +176.0818 4.167317 +194.048 1.466934 +195.0319 2.283179 +210.0436 0.102951 +212.0586 17.011631 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +55.0541 0.198103 +57.07 0.274305 +70.04 85.909049 +80.0494 0.170102 +81.0699 0.632017 +82.04 0.784568 +82.0652 0.36052 +83.0478 1.23569 +94.0652 0.17363 +95.073 0.693333 +115.0542 0.726111 +116.0622 0.754078 +125.0153 100 +128.0495 0.669682 +130.0651 1.560801 +131.0728 0.551322 +137.0153 0.60951 +139.0309 0.854173 +142.0778 0.26738 +143.0604 0.251647 +143.0729 0.400407 +149.0153 1.011093 +150.0105 2.020743 +151.0309 18.343999 +152.0616 0.149504 +153.0698 0.56805 +156.0809 0.307145 +157.1012 0.176176 +163.0181 0.128481 +163.0311 0.385762 +164.0262 7.460803 +165.034 1.070007 +165.0463 0.392367 +166.0418 1.468773 +167.0853 0.511194 +168.0934 0.989972 +170.0965 0.217579 +175.0307 0.733438 +178.0418 3.071219 +184.1125 0.249818 +185.1207 0.19077 +191.0497 0.391813 +192.0576 0.673283 +193.078 0.302212 +203.0619 0.546455 +220.0886 0.540981 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +98.0403 0.120577 +126.035 0.217209 +128.0308 0.441012 +129.0384 0.359217 +131.024 0.279545 +134.0475 1.204805 +135.0353 0.174085 +144.0257 0.35358 +146.0213 1.066621 +147.029 0.41507 +148.0369 20.547646 +155.0415 0.899513 +162.0463 0.124622 +163.0301 0.121325 +174.0162 49.325768 +175.0478 0.504282 +176.0318 17.365657 +179.0195 0.107055 +183.0365 8.97228 +190.0408 0.303841 +192.0271 0.126252 +201.0272 0.20705 +203.0427 100 +210.0472 0.219467 +230.0537 57.905774 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +79.0417 1.706895 +80.0496 0.288899 +92.0493 0.268686 +93.0573 0.380377 +98.0351 0.190676 +105.0447 100 +106.0526 0.58952 +107.0604 3.14874 +111.0316 0.242305 +112.051 0.153973 +114.0662 0.23797 +120.0556 0.275043 +134.0713 0.577705 +148.0505 0.194699 +218.1037 20.449651 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +55.0543 0.141181 +57.0698 0.204533 +70.04 67.376709 +79.0539 0.137048 +80.0494 0.18355 +81.07 0.474304 +82.0401 1.370043 +82.0652 0.254325 +83.0479 0.772148 +89.0386 1.308849 +90.0466 0.147621 +91.0541 0.160404 +94.065 0.243806 +95.0728 0.301695 +98.9997 0.537638 +102.0464 0.2544 +103.0543 0.136599 +115.0543 2.753878 +116.0622 3.997681 +125.0153 100 +128.0496 2.227027 +129.045 0.258162 +130.0652 1.738995 +130.0778 0.109208 +131.0731 0.588729 +137.0155 1.707774 +139.0309 0.382703 +142.0775 0.258416 +143.0602 0.440989 +143.0729 0.647584 +143.0856 0.33065 +146.0599 0.228485 +149.0155 0.948715 +150.0105 2.901872 +151.031 10.673452 +153.0699 0.740459 +156.0562 0.184804 +156.0812 0.453131 +163.0178 0.261753 +163.0311 0.271212 +164.0263 5.699121 +165.0334 0.204918 +165.0459 0.161267 +166.0419 0.333632 +167.0855 0.398558 +168.0931 0.417513 +170.0967 0.237564 +175.0308 0.52755 +178.042 1.202874 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +55.0542 0.336766 +57.0698 0.377682 +65.0055 64.562267 +78.0372 0.219294 +88.0215 70.953193 +89.0596 16.536066 +106.0321 17.238684 +107.0702 21.163533 +118.9789 0.807368 +122.027 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +57.0699 0.250424 +70.04 67.432106 +79.0542 0.171409 +81.0698 0.468196 +82.04 1.169333 +82.065 0.298516 +83.0478 0.88374 +89.0386 0.901673 +94.0653 0.335676 +95.0732 0.264196 +98.9996 0.379559 +102.0465 0.20212 +103.0544 0.285751 +115.0543 2.123951 +116.0621 3.377235 +125.0153 100 +128.0495 2.352537 +128.0619 0.22515 +129.0448 0.229372 +129.0696 0.305512 +130.0652 1.588183 +130.0777 0.252694 +131.0727 0.454302 +137.0152 1.600107 +139.0309 0.424786 +142.0777 0.317 +143.0603 0.646211 +143.073 0.687988 +143.0855 0.316655 +146.0597 0.268969 +149.0153 1.088065 +150.0105 2.809419 +151.0309 10.657805 +153.0697 0.832559 +156.0556 0.230977 +156.081 0.440356 +158.1088 0.140712 +163.0188 0.196359 +163.0308 0.165264 +164.0262 5.126102 +165.0341 0.401161 +165.0461 0.307608 +166.042 0.359235 +167.0853 0.444519 +168.0938 0.35418 +170.0962 0.153738 +175.0308 0.404775 +178.0418 1.249546 +184.1117 0.397463 +190.042 0.18296 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0153 17.017827 +151.031 4.818697 +164.0262 2.607483 +166.0417 4.15557 +168.0931 1.379007 +178.0417 6.639897 +185.1198 1.026423 +191.0625 1.028964 +192.0575 3.649544 +193.0779 5.517092 +194.048 5.587282 +203.0622 15.022326 +220.0887 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +55.0542 0.289165 +57.0699 0.131661 +70.04 60.250929 +79.0541 0.146127 +80.0493 0.223453 +81.0697 0.319427 +82.04 1.531943 +83.0478 0.480856 +89.0386 4.621925 +90.0464 1.003296 +98.9996 2.277633 +102.0464 0.87301 +103.0543 0.378482 +115.0543 3.645548 +116.0621 6.963647 +122.9998 0.278932 +125.0153 100 +128.0495 3.149119 +128.062 0.379093 +129.0447 1.186448 +129.0572 0.279722 +129.0701 0.311459 +130.0651 1.809288 +130.0777 0.25984 +131.0727 0.285725 +137.0152 1.992753 +139.0307 0.296893 +142.0775 0.242026 +143.0605 0.559955 +143.0729 0.858652 +143.0855 0.387848 +146.0602 0.340406 +149.0154 0.958515 +150.0105 2.775553 +151.0309 3.81978 +152.0621 0.219651 +153.0697 0.70393 +156.0805 0.613076 +163.019 0.309986 +164.0262 2.555021 +167.0856 0.193333 +170.0963 0.223698 +175.0301 0.217656 +178.0418 0.466804 +289.1203 0.251587 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +74.0236 0.839426 +86.0965 0.144931 +102.055 59.981506 +103.123 0.122917 +129.1025 0.321615 +144.1019 100 +147.1128 1.24821 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +70.0401 83.448919 +82.065 0.194126 +83.0479 0.173894 +108.0808 0.188114 +125.0153 14.262035 +151.031 3.617926 +163.0309 0.17588 +164.0265 1.140036 +165.0347 0.326041 +166.0422 0.791297 +168.0936 0.173339 +178.0419 1.037415 +185.1199 0.183014 +193.0782 3.240577 +194.0477 0.383755 +203.0624 1.801671 +220.089 11.165937 +289.1218 100 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +135.0556 0.146798 +153.0658 42.930226 +235.144 100 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0494 0.371681 +126.0107 1.441333 +196.0641 0.486239 +196.1065 0.145805 +223.0741 100 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +57.0699 0.188094 +86.0965 3.411159 +147.1168 5.015785 +161.1325 0.122326 +189.1638 0.742929 +218.1903 0.187336 +274.2529 100 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +73.076 0.246506 +126.0104 100 +139.0057 1.714273 +141.0213 0.583581 +146.0711 1.478616 +147.0787 1.213351 +151.006 0.508907 +153.0212 0.509575 +155.0369 3.727289 +160.0866 0.796192 +165.0212 0.914971 +167.0371 0.845556 +168.0322 2.333141 +179.037 0.794674 +180.0322 4.689995 +181.0526 37.342171 +182.0479 7.712307 +187.0976 50.203484 +188.1056 0.240237 +192.0323 5.20605 +196.0634 50.007488 +206.0478 26.292652 +208.0511 0.757644 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803200002356789 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0599 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +221.0595 100 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0494 4.328255 +63.0228 2.604278 +65.0385 0.611894 +72.9839 4.374584 +74.9994 0.104352 +80.0493 0.268861 +81.0334 0.597608 +90.0337 31.59742 +91.0415 5.875679 +98.9995 30.797134 +108.0442 1.500208 +119.06 0.102026 +126.0104 100 +144.0209 5.292209 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +70.04 100 +81.0699 0.464911 +82.04 0.245426 +82.0651 0.446453 +83.0477 0.613254 +95.0729 0.580549 +108.0807 0.387055 +115.0543 0.144074 +125.0153 61.191873 +130.0651 0.296833 +139.0306 0.322074 +143.0733 0.146035 +149.0153 0.478805 +150.0105 0.893418 +151.0309 16.588742 +158.1091 0.112331 +163.0186 0.100764 +163.031 0.351974 +164.0262 5.103692 +165.0339 1.621731 +165.0465 0.291155 +166.0419 2.045107 +167.0855 0.447215 +168.0934 1.082954 +170.0967 0.120377 +175.0309 0.578762 +177.0467 0.212679 +178.0418 3.035352 +184.1117 0.169459 +185.1199 0.609167 +191.0497 0.339352 +191.0622 0.128004 +192.0575 0.953714 +193.0779 2.830429 +203.0621 1.998449 +220.0887 4.382951 +289.1216 2.553999 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +53.0386 0.342343 +55.0542 1.711897 +65.0386 1.185123 +67.0417 1.220947 +80.0495 4.155428 +82.0652 20.818165 +83.0855 1.347079 +92.0494 0.343141 +107.0604 0.215868 +108.0443 1.422161 +109.076 2.380739 +110.0601 32.122087 +125.0707 0.412241 +126.0547 0.200284 +135.0553 39.695227 +136.0392 63.771628 +151.0501 0.375738 +153.0657 100 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0021359999777814664 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2078 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +149.0606 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +70.04 1.376198 +289.1215 100 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +274.253 100 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +73.076 0.227994 +90.0339 0.266845 +98.9998 0.211058 +126.0104 100 +128.0259 0.173209 +139.0057 1.402333 +141.0214 0.838342 +146.0712 1.725362 +147.079 1.230992 +151.0058 0.50599 +153.0211 0.310356 +155.0369 3.914805 +160.0868 0.800725 +165.0212 0.728643 +167.037 0.909469 +168.0323 2.381064 +179.0368 0.747535 +180.0322 4.719241 +181.0525 36.828058 +182.0478 7.581317 +182.0611 0.379528 +187.0977 51.97779 +188.1058 0.287573 +192.0321 4.841751 +196.0635 50.987898 +206.0478 24.059252 +208.0509 0.690479 +223.0747 0.205832 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +174.0165 0.388693 +203.0425 0.810187 +230.0535 100 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +55.0542 0.374314 +57.0698 5.750358 +67.0539 0.228789 +69.0699 2.178832 +79.0542 1.032941 +84.0807 3.211643 +85.0885 0.617915 +86.0964 37.641907 +91.0542 10.617931 +93.0697 1.317422 +98.0963 0.672367 +103.0544 0.312666 +104.0619 2.382232 +105.0698 42.502305 +107.0854 6.574239 +115.0538 0.566323 +116.0618 0.544573 +117.0698 41.836102 +119.0854 61.960447 +131.0854 4.260911 +132.0932 100 +145.101 3.215663 +146.1088 2.03454 +147.1166 79.168167 +159.1166 1.556187 +161.1323 1.558983 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +92.0496 0.11639 +93.0577 0.125511 +99.0554 10.399033 +126.0104 0.685295 +128.0263 100 +169.0165 0.127445 +169.0528 0.750074 +176.0821 0.271169 +194.0479 0.419386 +195.0322 4.206244 +214.0621 0.227156 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +75.0041 1.19428 +77.0199 0.235088 +78.0339 1.521546 +79.0417 9.744544 +83.0242 0.374555 +96.0244 0.323933 +97.0323 0.258646 +98.0401 56.023954 +101.0197 10.083442 +103.0292 0.385952 +104.0132 0.971686 +105.0449 0.884468 +108.0244 1.30756 +110.0397 0.424417 +111.0314 3.761476 +115.0229 0.765367 +119.0102 2.087148 +121.026 1.149626 +124.0194 0.518689 +126.0151 2.883382 +126.035 4.997901 +128.0306 24.584154 +129.0385 14.568062 +131.0236 0.547681 +133.0264 0.261233 +134.0475 3.084265 +135.0352 3.067522 +136.0431 1.676726 +140.0308 1.354283 +142.0399 0.250705 +144.0255 6.694385 +146.0212 49.210983 +147.029 15.229058 +148.0368 100 +153.0457 1.494053 +155.0416 6.651133 +156.0254 1.196803 +161.0448 1.175573 +162.0461 0.379484 +163.0301 0.728137 +164.0317 4.63355 +173.0324 1.181627 +174.0157 7.668451 +175.0477 1.32998 +176.0316 10.845991 +179.0188 9.643908 +183.0362 5.459186 +185.0323 1.245154 +203.0433 2.976383 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +55.0542 0.196299 +83.0856 0.95429 +135.0552 0.172565 +136.0393 0.324316 +153.0658 100 +235.1442 0.520036 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +58.0651 6.318466 +74.0237 15.13952 +84.0806 0.269463 +86.0964 3.588356 +102.0549 100 +129.1022 0.972603 +144.1005 0.450073 +189.1588 0.208371 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +196.1775 0.429122 +203.1541 3.943005 +297.1596 100 +298.1573 0.239573 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +62.0184 0.377786 +78.9943 2.731303 +109.0048 1.646768 +110.9666 1.507608 +124.982 100 +127.0155 16.340719 +128.977 0.323785 +142.9926 81.062283 +211.9435 0.602623 +289.8762 57.821283 +321.9027 24.079861 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0153 21.266806 +151.0312 3.741231 +164.0264 1.996169 +166.0419 5.392267 +168.094 1.702757 +175.0308 1.184912 +178.0422 9.352249 +192.0578 3.35203 +193.0778 5.930715 +194.0482 6.439336 +203.0623 15.091641 +220.0889 100 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +84.0806 0.413234 +86.0965 23.513605 +91.0543 2.196798 +98.0963 0.420449 +103.0543 0.283787 +105.0699 5.121396 +107.0857 0.488905 +117.0696 0.589539 +119.0856 7.614895 +131.0857 0.551571 +132.0934 2.097375 +133.1011 0.989799 +145.1018 0.529525 +147.1169 100 +161.1326 4.467897 +189.1639 8.199507 +216.175 0.356 +218.1904 12.948788 +232.2057 0.28731 +259.2299 0.809736 +274.253 87.839323 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +153.0659 42.565614 +235.144 100 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +55.0542 0.492406 +82.0651 1.327234 +83.0855 1.251071 +109.0761 0.185732 +110.06 1.731722 +135.0552 2.741852 +136.0393 4.827381 +153.0657 100 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +274.253 100 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +57.0699 3.634668 +69.07 0.324627 +84.0809 1.085364 +85.0885 0.298184 +86.0965 41.375022 +91.0542 1.738991 +98.0964 0.491562 +105.07 3.954548 +107.0856 0.494422 +119.0856 4.473712 +132.0934 2.287345 +133.1011 0.288119 +145.1011 0.213351 +147.1169 99.026711 +161.1326 2.76935 +189.1639 3.06441 +218.1903 1.233914 +258.2225 0.152382 +259.2296 0.458822 +274.2529 100 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +58.065 0.1195 +74.0238 0.7211 +86.096 0.145325 +102.0551 25.224604 +129.1024 0.187259 +144.102 16.15485 +147.1129 0.550147 +189.1597 100 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0021359999777814664 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2078 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +149.0604 100 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +53.0384 0.767078 +77.0386 1.574424 +79.0542 2.40161 +81.0335 0.228458 +81.07 0.263704 +91.0542 3.884271 +93.0699 0.886905 +94.0777 1.054119 +95.0491 1.199706 +103.0542 1.780724 +104.062 0.724443 +105.0447 1.171795 +105.0694 0.164761 +107.0491 35.434803 +108.0569 0.930968 +109.0648 21.968847 +121.0648 11.776943 +122.0726 100 +123.0263 0.152231 +123.0442 0.892379 +125.0419 1.379484 +135.0263 0.221321 +135.0807 0.23192 +136.0884 0.186923 +137.0597 0.50576 +138.0675 1.06554 +151.021 2.714571 +152.029 8.931269 +153.0368 67.265782 +168.0603 17.740773 +170.0396 21.293577 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +99.0553 2.685639 +126.0106 0.610848 +128.0261 14.987774 +169.0525 0.118109 +176.0818 0.175395 +195.0319 0.587415 +212.0585 100 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +107.0492 0.301368 +121.0648 0.639867 +122.0726 15.318175 +123.0805 0.14834 +136.0882 0.321115 +137.0595 0.203505 +138.0674 0.333129 +141.0368 0.180805 +152.0291 0.132766 +153.0368 0.32285 +168.0603 17.352403 +169.0318 0.158866 +170.0396 28.224973 +185.063 100 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0021359999777814664 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2078 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +149.0606 7.213652 +351.2077 100 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +58.0651 0.962539 +74.0237 4.297623 +86.0965 1.26029 +102.0549 100 +103.1232 0.321987 +129.1021 0.954576 +144.1019 18.707875 +147.1128 1.1548 +189.1597 32.367589 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +99.0554 2.896162 +126.0105 0.594101 +128.0262 15.351548 +169.0527 0.156563 +176.0816 0.28351 +195.0323 0.5822 +212.0585 100 +214.0625 0.158218 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +102.055 0.799243 +144.1019 1.382726 +189.1595 100 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +122.0726 0.146648 +185.0632 100 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +63.0229 1.318517 +65.0386 0.363537 +72.984 2.141051 +81.0335 0.387397 +90.0338 19.44227 +91.0417 3.515964 +98.9996 17.644997 +101.0168 0.48082 +103.0324 0.326925 +106.0652 0.117672 +108.0444 1.072584 +126.0105 100 +127.0183 0.86368 +129.0118 0.264194 +132.0557 0.562068 +137.0169 0.219978 +144.0211 4.243621 +165.0484 0.127582 +254.0264 0.187823 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +57.0447 0.283708 +67.0415 0.223447 +69.0448 12.707702 +70.9951 0.253604 +81.0444 0.202692 +98.0061 0.282375 +99.0012 6.056329 +99.0554 0.406118 +100.0633 0.360646 +108.0557 2.146813 +112.0216 0.898368 +113.017 0.449238 +122.0714 22.009517 +123.0793 0.41795 +125.0169 3.152076 +126.0246 0.399578 +131.9671 100 +138.0122 2.560119 +139.0325 2.163299 +140.0272 0.226555 +144.9749 0.520848 +145.9707 0.26108 +146.9779 0.444615 +147.0667 1.258435 +151.0199 5.638034 +152.0277 10.496138 +154.0432 0.884757 +155.051 0.613079 +160.9935 1.290266 +165.0222 0.229395 +171.9718 0.191404 +172.9811 1.011781 +174.9729 4.150061 +179.0387 1.097179 +180.0465 11.605006 +181.0544 83.363322 +185.0609 0.231705 +186.9966 0.929565 +199.0647 0.683274 +210.0571 4.650612 +211.0651 73.827994 +215.0151 1.592308 +245.0252 0.248294 + +# SampleName = Methomyl +# InChI = InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+ +# InChIKey = UHXUZOCRWCRNSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02544000000170854 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0536 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000011000000000000000000000010000000000000000000000010000001101000000100001110000001000100010100001010001101000000000000101100000010000001111110010000000000000000000000000000 +56.0495 0.303814 +57.0699 0.408434 +58.0287 3.057306 +65.0056 19.498263 +88.0216 100 +89.0596 2.892787 +106.0322 74.898147 +107.0702 3.040176 +122.0271 5.29781 +163.0537 2.281738 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +61.9791 4.461304 +62.9631 5.770586 +83.9759 1.109492 +84.9839 2.51707 +97.979 2.193798 +99.9945 1.323115 +106.9449 40.331745 +108.9713 4.87842 +109.9791 78.899805 +118.9449 30.010732 +127.9897 10.548798 +133.9557 10.894328 +143.9401 46.763336 +145.9558 85.833364 +146.9633 2.471448 +152.906 2.655791 +161.9506 26.104219 +163.9663 44.513906 +168.9241 2.235238 +179.9168 100 +181.9323 5.207728 +197.9273 32.202319 +237.9303 0.917053 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +99.0553 0.11437 +128.0262 0.859291 +212.0584 100 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0494 4.491519 +63.0229 0.120756 +72.9837 0.108982 +90.0338 2.447519 +91.0416 0.248994 +98.9996 1.138843 +108.0443 0.15267 +126.0105 100 +144.021 1.281232 +146.0715 0.139746 +155.0368 0.10995 +181.0526 0.279039 +187.0976 0.290156 +223.0754 0.411828 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0021359999777814664 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2078 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +149.0602 100 + +# SampleName = Propamocarb +# InChI = InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) +# InChIKey = WZZLDXDUQPOXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1598 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010001010000110001101000000100000101111101111110011001010001000001101100001110001011111110010000000000000000000000000000 +58.0651 15.937504 +74.0237 31.147634 +84.0808 0.56211 +86.0964 6.438352 +102.0549 100 +129.102 0.676303 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +96.9508 0.424451 +124.9821 0.80687 +171.0242 0.118853 +197.9275 12.22933 +213.9043 0.567732 +225.9586 0.138235 +241.9369 0.135887 +272.9818 0.11165 +275.8606 0.989578 +293.871 18.711435 +303.8919 3.696593 +321.9025 100 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0021359999777814664 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2078 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +105.0712 3.988645 +149.0605 100 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +181.9327 0.118977 +197.9274 4.792731 +209.9274 23.611375 +237.9225 100 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +77.0383 0.167262 +79.0541 0.191335 +91.0542 0.305838 +93.0697 0.220834 +103.0542 0.262914 +107.0491 3.083455 +108.0566 0.175446 +109.0648 0.698302 +121.0648 5.189797 +122.0726 65.880473 +123.0803 0.286069 +135.0802 0.1519 +136.0882 0.935158 +137.0596 0.50099 +138.0676 1.736034 +139.0576 0.191276 +141.0368 0.420821 +152.029 2.278332 +153.0368 11.859963 +168.0603 64.223221 +169.0311 0.180278 +170.0396 100 +185.063 54.442346 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +55.0543 0.169356 +70.04 100 +81.07 0.543438 +82.04 0.301228 +82.065 0.565078 +83.0478 0.741965 +94.0651 0.167481 +95.0729 0.577798 +108.0807 0.599746 +125.0153 63.234662 +130.0652 0.370379 +131.0735 0.147103 +137.0155 0.165402 +139.0312 0.621144 +149.0159 0.331817 +150.0106 0.938012 +151.031 16.215855 +163.0309 0.503639 +164.0262 5.7638 +165.0342 1.411345 +166.0418 2.288568 +167.0857 0.426974 +168.0933 1.009431 +175.0314 0.486528 +177.0466 0.193765 +178.0419 3.260251 +184.1126 0.335938 +185.1201 0.723289 +191.0505 0.390991 +192.0577 1.054492 +193.078 2.917564 +203.062 2.159971 +220.089 4.757375 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +90.0339 0.344277 +126.0105 85.863588 +128.0264 0.127164 +151.0057 0.570517 +186.0139 6.809956 +190.0434 0.205688 +193.0273 0.268982 +194.048 0.146192 +211.0092 1.038504 +217.0543 1.417666 +226.02 1.698842 +236.0044 0.756891 +253.0309 100 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +90.0338 0.443625 +98.9996 0.115641 +126.0105 100 +144.0211 0.156901 +151.0058 0.52758 +186.0137 1.33036 +190.0429 0.155594 +211.0092 0.424983 +217.0543 0.31759 +226.0202 0.381811 +236.0043 0.21061 +253.0308 6.017738 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +63.023 2.682802 +64.0183 0.121224 +65.0386 0.496717 +72.984 3.80602 +80.0495 0.206435 +81.0336 0.506873 +90.0338 29.602936 +91.0417 5.688459 +98.9996 29.505687 +108.0444 1.691722 +123.9952 0.125479 +126.0105 100 +144.0211 5.366458 +151.0057 0.313829 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +57.0699 3.448491 +69.0698 0.32549 +84.0808 0.934531 +85.0884 0.316934 +86.0964 40.153845 +91.0542 1.506425 +98.0964 0.465552 +105.0699 3.405185 +107.0857 0.376253 +117.0701 0.136445 +119.0855 3.456528 +131.0855 0.246113 +132.0933 2.112931 +133.101 0.35902 +145.1014 0.126307 +147.1168 96.07558 +161.1325 2.246557 +174.1402 0.124014 +189.1638 2.776867 +218.1905 0.993706 +259.2293 0.431349 +274.2529 100 + +# SampleName = Thiamethoxam +# InChI = InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ +# InChIKey = NWWZPOKUUAIXIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03614000002016837 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0266 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000100001000001010000110001011111010111100001101110101100111110100101011110100010100110111000101010101001011111111111000000000000000000000000000 +131.9668 1.74687 +160.9942 0.100929 +174.9729 0.233779 +179.0383 0.150939 +180.0464 0.555299 +181.0539 0.284143 +182.0616 0.169424 +210.0571 30.617249 +211.0647 100 +227.0595 0.398837 +245.0257 4.455103 +246.0337 11.804473 +248.0254 3.614046 +262.0288 0.50732 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0021359999777814664 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2078 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +149.0602 4.704213 +351.2068 100 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0494 3.594632 +63.0229 0.711466 +65.0386 0.15953 +72.9839 0.573452 +81.0333 0.229921 +90.0338 11.241261 +91.0416 1.590564 +98.9995 7.323845 +108.0443 0.490104 +126.0104 100 +144.021 3.215202 +146.0713 0.170891 +181.0526 0.13628 +187.0985 0.120806 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +55.0542 0.102996 +57.0699 3.98986 +67.0543 0.157907 +69.0699 0.662619 +79.0543 0.150977 +84.0807 1.683844 +85.0886 0.38512 +86.0965 34.607844 +91.0542 3.002457 +93.0699 0.33646 +98.0964 0.545708 +104.0626 0.127428 +105.0699 15.929625 +107.0855 2.320469 +117.0698 2.972601 +119.0855 21.408331 +131.0856 0.507398 +132.0933 22.837551 +133.101 0.180293 +145.1013 0.893969 +146.1088 0.335429 +147.1168 100 +159.117 0.271918 +161.1324 2.174908 +174.1404 0.19689 +189.1638 0.527577 +218.1904 0.238638 +258.2226 0.200725 +259.2301 0.128803 +274.2531 7.374035 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +84.0807 0.36006 +86.0964 25.112167 +91.0542 2.096159 +98.0965 0.525429 +103.0541 0.40478 +105.0698 4.893496 +107.0854 0.411832 +117.0698 0.705503 +119.0855 7.512619 +131.0857 0.439135 +132.0933 2.638481 +133.1011 1.03507 +140.1428 0.143012 +145.1013 0.51524 +147.1167 100 +161.1324 4.157291 +189.1637 7.912053 +216.1747 0.49206 +218.1902 13.10663 +232.2055 0.274639 +259.2293 0.731097 +274.2528 7.266047 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +55.0545 0.192797 +57.0699 0.317919 +70.04 88.73829 +81.0698 0.659871 +82.0401 0.744826 +82.0653 0.482164 +83.0478 1.058338 +89.0385 0.201757 +94.0653 0.210947 +95.0731 0.653978 +108.0808 0.257752 +115.0542 1.069717 +116.0622 1.050025 +125.0153 100 +128.0495 0.507259 +130.0652 1.206096 +131.0733 0.3349 +137.0155 0.654078 +139.031 0.761621 +142.0783 0.218799 +143.0725 0.394413 +149.0152 1.026854 +150.0106 2.461067 +151.031 20.655083 +153.0692 0.356729 +157.1018 0.195453 +163.0169 0.215161 +163.0314 0.278828 +164.0263 8.772967 +165.0344 1.288514 +165.0459 0.47683 +166.0417 1.204089 +167.0849 0.324727 +168.0933 1.437709 +170.0965 0.175527 +175.0312 0.909479 +178.0418 2.698205 +184.1119 0.312074 +191.0503 0.365972 +192.0579 0.370727 +203.0627 0.470203 +220.0895 0.470993 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +63.023 0.391093 +72.984 0.378851 +81.0337 0.149354 +90.0339 7.126759 +91.0417 1.043489 +98.9997 4.657678 +101.0168 0.776046 +103.0325 0.37502 +108.0445 0.387623 +126.0105 100 +127.0185 0.646927 +129.0117 0.269046 +132.0557 0.816389 +133.076 0.103442 +144.0211 2.503601 +165.0476 0.283705 +168.0327 0.349576 +192.0596 0.143711 +228.0417 0.856644 +254.0254 0.755401 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +66.0098 22.634136 +67.0302 100 +81.0458 4.220838 +83.0615 4.823549 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +62.9632 1.854843 +109.9793 0.31278 +133.956 0.215737 +145.9559 14.968688 +146.9638 0.220594 +161.9501 0.501267 +163.9665 14.955757 +173.9501 0.329661 +179.917 6.612276 +181.9326 43.67781 +197.9275 26.090711 +209.9275 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +70.04 1.594901 +220.0898 0.102852 +289.1218 100 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0573 4.279459 +126.0104 1.925687 +127.0183 12.798575 +128.0261 66.624178 +154.0054 3.445268 +159.9719 0.798272 +161.9872 100 +187.9664 2.665222 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803200002356789 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0599 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +221.0596 100 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803200002356789 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0599 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +140.0278 64.869758 +221.0604 100 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +80.0495 0.388946 +105.0447 100 +107.0603 2.386323 +114.0662 0.241891 +134.0712 0.880901 +148.0504 0.228366 +218.1035 0.250804 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +128.0262 0.682862 +161.9872 0.577109 +314.9853 100 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +62.0186 0.768552 +78.9944 7.028329 +109.0049 1.987304 +110.9663 1.49237 +124.9821 100 +127.0155 21.745679 +128.9771 0.364892 +142.9927 83.364393 +197.9273 1.184944 +211.8889 2.203976 +211.9442 0.52541 +229.8998 4.423837 +289.8757 23.42341 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +62.0185 2.293058 +78.9944 29.71609 +93.01 0.610247 +97.0048 0.58802 +109.0049 1.776138 +110.9665 1.415782 +124.9821 100 +127.0156 23.387741 +142.9926 95.629368 +150.918 0.631002 +167.9175 0.902578 +176.9196 2.010448 +179.9171 1.599047 +197.9279 2.690451 +207.9387 0.443834 +211.889 10.84188 +229.8998 7.877095 +289.8805 8.594091 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0572 1.91508 +126.0103 2.566256 +127.0182 6.051087 +128.026 55.462343 +154.0053 4.982365 +159.9712 1.095322 +161.987 65.508263 +187.9663 3.449768 +314.985 100 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +285.167 2.613065 +286.1504 0.84059 +382.2085 3.419541 +397.2087 4.070165 +399.235 1.474395 +446.2277 4.18568 +525.3141 6.538536 +570.3356 24.36675 +571.3597 22.082914 +599.3548 88.159638 +625.335 4.064913 +783.4787 7.143365 +844.4569 19.341544 +866.5129 34.629358 +884.5223 2.510973 +910.5033 17.477052 +915.5481 6.166977 +916.527 1.835812 +923.5717 28.77264 +933.5551 13.2334 +946.504 17.415593 +949.5511 6.874464 +950.534 13.224526 +951.566 13.915466 +963.5292 4.485616 +964.5118 5.383137 +967.5611 100 +977.5454 92.097243 +978.5302 71.638941 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +62.9632 7.092343 +106.945 5.424413 +109.9792 5.277761 +127.9895 2.284351 +133.956 4.334195 +145.9559 100 +146.9644 1.424042 +161.9507 6.272437 +163.9665 92.393023 +173.9506 1.505673 +179.917 62.513015 +179.9608 4.511254 +181.9326 83.250539 +197.9275 77.892657 +209.9273 50.763544 +237.9306 0.887627 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +133.0647 100 +196.178 22.406948 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +56.0495 0.782554 +65.0388 0.2168 +70.0287 0.469685 +71.0604 0.479341 +85.0396 0.727581 +90.0338 0.338409 +92.0496 1.415038 +93.0574 1.112295 +99.0553 21.9246 +106.0651 0.360583 +107.0604 0.863145 +110.0602 0.599559 +114.0105 4.082851 +118.053 0.108693 +120.0681 0.175295 +121.0756 0.160914 +123.0554 0.387331 +126.0105 38.001317 +127.0184 1.853434 +128.0262 100 +133.076 2.045616 +135.0553 0.110881 +141.0217 0.175065 +142.0056 0.77013 +142.029 0.304032 +144.0212 0.487793 +148.0872 0.147353 +154.0056 0.180848 +156.0447 0.146857 +167.0372 0.218523 +168.0213 0.17169 +169.0164 0.641072 +169.0528 1.535073 +176.0819 4.35652 +177.0893 0.16262 +194.048 1.282113 +195.0321 2.62588 +212.0587 17.275475 +214.0626 0.166031 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.0651 18.735831 +84.0443 7.080399 +86.0963 17.00451 +91.0541 2.439831 +93.0699 4.238441 +97.0757 0.997605 +98.0605 1.1106 +103.0541 3.239827 +105.0697 10.497821 +107.0854 30.432003 +112.0868 12.788175 +113.0709 2.638673 +114.103 1.462502 +115.0865 7.646864 +117.0697 6.532418 +120.0808 1.068441 +127.0865 43.95128 +130.0495 2.634267 +130.0973 1.292637 +131.0855 1.335692 +135.0803 100 +135.1166 37.871138 +138.0544 4.485826 +140.082 4.257709 +141.0662 2.096181 +153.102 1.082146 +155.0814 20.224286 +156.1246 3.283106 +157.1082 11.470445 +157.1342 1.513884 +163.1116 15.997271 +167.0813 4.705056 +174.1349 12.207894 +175.1189 1.986846 +182.1027 2.172954 +183.0875 2.877283 +195.0763 5.401542 +196.0608 1.104774 +198.1236 1.913732 +200.1143 15.751268 +201.0978 4.533361 +213.0867 33.996624 +213.1348 2.780158 +218.1531 2.014553 +223.1188 2.616828 +225.1352 2.306822 +226.1182 6.057887 +237.1631 1.912052 +239.0657 6.715688 +240.1442 1.724749 +241.1291 2.190878 +244.129 4.183512 +246.1495 2.648157 +268.1653 0.861086 +269.1255 6.772857 +285.167 5.508674 +286.1512 3.37138 +303.1774 3.476607 +347.1988 1.074379 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042963999987932766 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0707 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +56.0016 0.904967 +57.9757 20.676675 +59.9914 0.669851 +68.0016 13.641705 +69.0095 0.210078 +70.9836 0.803586 +71.9788 1.684889 +71.9914 0.799383 +87.0022 1.42644 +94.0046 10.422429 +97.0658 6.732293 +113.0053 0.104388 +125.9768 0.221644 +127.0875 0.343162 +136.0515 5.726552 +152.083 1.044841 +156.0487 0.279823 +165.0908 0.22453 +168.0237 1.952564 +182.0393 0.391007 +183.0471 6.168285 +198.0707 100 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.030051999999614054 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9708 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +159.9724 100 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.030051999999614054 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9708 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +159.9724 100 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +51.0229 0.152314 +78.0339 4.432525 +79.0417 6.45236 +80.0495 0.757339 +92.0495 0.643914 +93.0573 0.329857 +96.0444 0.714828 +98.0349 0.293601 +103.0291 0.36407 +105.0447 100 +106.0527 0.100365 +107.0604 0.428307 +111.0315 2.344102 +120.0556 0.159949 +121.0397 0.282293 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +78.0339 1.190962 +79.0417 5.119945 +80.0495 0.88456 +92.0495 0.557636 +93.0572 0.34952 +96.0443 0.272246 +98.0349 0.338954 +105.0447 100 +106.0524 0.197697 +107.0603 0.84236 +111.0315 1.46494 +112.051 0.107327 +120.0555 0.199075 +121.0394 0.109132 +134.0714 0.196582 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042963999987932766 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0707 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +68.0014 0.265807 +94.0044 0.117151 +183.0476 0.189408 +198.0705 100 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +122.0728 0.303711 +168.0604 0.219862 +170.0382 0.392441 +185.0632 95.67037 +242.0846 100 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +63.0229 0.621929 +65.0384 0.116385 +72.9839 0.733851 +81.0334 0.228046 +90.0338 11.148402 +91.0417 1.538252 +98.9996 7.533129 +108.0445 0.587564 +126.0105 100 +144.0211 3.348633 +151.0055 0.248249 +226.0191 0.108012 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042963999987932766 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0707 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +56.0015 0.199975 +57.9756 3.032249 +59.9914 0.148285 +68.0016 2.734701 +70.9836 0.155311 +71.9789 0.125482 +71.9914 0.243967 +87.0021 0.307074 +94.0046 1.698545 +97.0658 1.253882 +127.0876 0.207664 +136.0515 0.594536 +152.083 0.330014 +156.0491 0.120235 +168.0239 0.126723 +183.0471 1.726185 +198.0705 100 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009035999994466692 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0852 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +57.0698 2.363529 +74.0056 0.347339 +84.0807 0.336913 +89.0167 0.148969 +97.0648 0.126509 +112.0757 0.192774 +116.0276 0.43244 +130.0433 0.684946 +144.0226 0.39118 +157.0664 0.205309 +172.0902 10.423334 +185.0618 0.13638 +200.0851 100 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001879999985021641 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1659 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +53.0022 0.231706 +53.0387 0.334008 +55.0291 5.815324 +55.0543 6.946046 +56.0131 1.004026 +56.0369 5.304553 +56.0495 1.50772 +57.0448 0.222203 +58.0288 3.727779 +58.0652 12.305809 +69.0084 3.576517 +69.0448 8.748617 +69.9924 2.894088 +70.0526 8.262062 +71.0604 100 +72.0444 2.932771 +83.024 11.26769 +85.076 36.859918 +96.0557 1.245619 +101.0346 0.654742 +114.0662 0.476642 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +53.0022 0.103111 +58.0651 0.167254 +60.0556 0.122775 +68.0243 0.321477 +69.0083 2.608896 +85.0509 2.608152 +85.076 0.59138 +86.0349 43.427665 +110.0461 0.255948 +111.0301 0.243626 +111.0553 0.633822 +127.0979 0.347607 +128.0567 100 +128.0818 6.387255 +153.077 0.1108 +170.1037 30.130516 +212.1507 8.663176 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +89.0385 0.206567 +100.0757 0.414514 +114.0549 0.237659 +125.0152 69.141354 +128.0705 3.236347 +140.0261 0.204676 +240.0785 100 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +86.0347 0.335688 +128.0567 2.881281 +128.0819 1.042875 +170.1037 12.193918 +212.1506 100 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +122.0728 0.253556 +170.0396 0.192778 +185.063 95.523063 +242.0845 100 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +53.0022 0.915244 +53.9974 0.238855 +60.0556 0.497439 +68.0244 16.570774 +69.0083 100 +85.0509 1.378497 +86.0349 27.032062 +128.0567 0.326839 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +90.0338 1.380117 +91.0416 0.152677 +98.9996 0.523295 +101.0168 0.974264 +103.0324 0.442793 +126.0105 100 +127.0183 0.175763 +129.0117 0.344942 +132.0556 0.910135 +133.0761 0.131497 +144.0211 0.70475 +165.0481 0.387098 +168.0323 0.637853 +186.0139 0.447687 +192.059 0.760634 +211.0093 0.187202 +228.0356 2.557736 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +126.01 1.768027 +186.0135 0.409304 +217.0544 0.152322 +226.0202 0.270357 +236.0047 0.102295 +253.0308 100 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +99.0551 0.159819 +128.0262 1.043402 +212.0585 100 +214.0623 0.281888 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +56.0495 1.691167 +63.0228 0.12683 +65.0386 1.823366 +70.0287 1.43969 +71.0603 0.532913 +72.9839 0.163955 +78.0337 0.385306 +79.0541 0.232126 +80.0493 0.45181 +85.0397 0.823629 +90.0338 2.354581 +91.0416 0.405046 +92.0494 5.978873 +93.0573 3.980704 +96.0443 1.461448 +99.0552 27.431588 +101.0152 0.264033 +105.0446 0.183711 +106.0651 1.020991 +107.0603 2.086432 +109.0521 0.220685 +110.06 2.058375 +114.0104 11.754481 +116.0492 0.140333 +118.0525 0.34492 +120.0682 0.679916 +121.076 0.292605 +123.0552 1.078 +126.0105 61.923476 +127.0183 7.292615 +128.0261 100 +131.0603 0.300288 +132.0681 0.38765 +133.076 4.145427 +134.0843 0.11302 +135.0551 0.209789 +140.0258 0.164504 +141.0214 1.077078 +142.0054 1.355975 +142.0292 0.678026 +144.021 2.052644 +148.0871 0.172613 +149.0706 0.243447 +151.0062 0.138718 +154.0295 0.240356 +156.0448 0.180497 +167.037 0.358032 +168.0205 0.309672 +169.0162 0.654575 +169.0527 0.852814 +176.0817 2.517214 +177.0896 0.174703 +194.0479 1.463158 +195.0318 1.041103 +210.0423 0.301959 +212.0584 2.860174 + +# SampleName = Triclosan +# InChI = InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H +# InChIKey = XEFQLINVKFYRCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01349600000821738 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.9439 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000010000000000011100000010000100011100001010000101001111000000000000000000000000000 +141.9827 100 +160.9567 11.194772 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 0.179565 +58.0651 0.3661 +72.0806 0.685441 +74.06 0.573902 +86.0964 0.585132 +98.0964 1.091683 +116.1069 3.314238 +132.1018 0.255997 +141.0697 0.123427 +155.0852 0.103241 +157.0647 0.816176 +183.0804 2.104281 +218.1175 0.78755 +242.1531 0.250199 +260.1642 100 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0496 35.740318 +58.0652 60.301272 +60.0808 2.028527 +70.0651 0.416393 +72.0808 76.957323 +74.06 100 +84.0808 6.121925 +86.0965 3.277064 +90.0549 0.419053 +91.0543 0.341236 +98.0964 39.173088 +100.1121 16.514287 +102.0912 1.015706 +115.0542 4.255014 +116.107 80.285124 +117.0699 1.202633 +128.0619 2.574665 +129.0699 25.854583 +141.0698 11.208687 +143.0492 3.551335 +144.0568 0.487903 +145.0648 13.623535 +153.0699 15.078419 +154.0775 3.051767 +155.0855 77.827766 +157.0648 51.908716 +165.0699 23.249891 +167.0854 0.267761 +168.0569 4.789422 +171.0804 2.443228 +181.0646 0.506866 +182.0724 1.29609 +183.0805 50.535248 +218.1172 1.83148 +260.1646 4.500167 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0496 1.283621 +58.0652 5.767535 +60.0808 0.586531 +72.0807 9.772769 +74.06 9.411177 +86.0964 4.223792 +90.0549 0.33456 +98.0964 11.503526 +100.112 0.465352 +116.1069 29.057553 +129.0698 0.807216 +132.1018 0.888519 +141.0697 1.042863 +143.0491 0.399988 +145.0647 0.62748 +153.0697 0.18671 +155.0855 2.457061 +157.0647 8.661083 +165.0698 0.773945 +171.0804 0.258064 +183.0804 21.014056 +200.1063 0.10857 +218.1175 5.159915 +242.1533 0.584105 +260.1643 100 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001879999985021641 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1659 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +55.0542 0.160842 +71.0603 0.4816 +83.0856 0.197976 +85.0757 0.350566 +171.0876 95.130126 +253.1659 100 + +# SampleName = Octocrylene +# InChI = InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 +# InChIKey = FMJSMJQBSVNSBF-LJQANCHMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.2115 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000001000000000100000000000000000000101000000001100101110100001011011000000001000001101011001110101111111000000000000000000000000000 +50.0151 0.232438 +53.0022 0.749025 +53.0386 6.334508 +53.9975 0.10753 +55.0179 0.25532 +55.0542 0.262289 +57.0699 13.54385 +67.9893 0.211946 +68.9971 2.162103 +71.0855 3.865355 +75.0229 0.627232 +77.0385 7.854782 +81.0335 0.27936 +91.0543 0.464978 +94.0414 0.254197 +95.0492 18.272622 +101.0386 0.450013 +103.0542 0.734861 +104.0495 14.92755 +105.0335 74.074489 +105.0447 10.932933 +116.0496 0.226097 +119.0492 0.582426 +128.0495 3.706513 +129.0335 6.562341 +129.0446 2.163155 +130.0288 0.576131 +146.06 0.463992 +147.0442 0.248712 +151.0543 3.66619 +152.0622 0.692126 +153.0699 2.168106 +154.0289 1.665447 +154.0397 0.869838 +157.0285 1.572404 +164.0619 0.557727 +165.0698 2.02899 +169.0649 8.440926 +174.0468 0.175349 +175.0392 0.246279 +175.0545 0.707333 +176.0621 62.786685 +177.0699 70.86373 +178.0777 17.520314 +179.0602 2.409571 +179.0856 0.960183 +181.0651 1.200696 +182.0966 0.842087 +189.0691 0.203356 +193.0651 0.693484 +195.0806 4.109161 +196.0758 1.192325 +201.0573 1.376503 +202.0653 3.493272 +203.073 100 +204.0809 85.744232 +205.0656 0.733324 +205.0761 10.821583 +206.0966 2.018625 +220.0756 2.976385 +222.0912 0.222416 +232.0758 18.935005 +250.086 0.262397 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +56.0494 4.315687 +63.0229 0.599423 +65.0385 7.439 +67.0542 0.295546 +70.0287 4.57234 +71.0603 1.443124 +72.9839 0.728972 +78.0338 2.452814 +79.0542 0.989914 +80.0494 1.515011 +85.0396 1.334681 +90.0338 11.591543 +91.0417 2.354428 +92.0494 17.928659 +93.0572 14.982018 +96.0443 7.349558 +98.9995 9.205936 +99.0552 40.667998 +101.0151 0.944643 +104.0495 0.562279 +105.0446 0.462744 +106.0651 2.276837 +107.0603 3.485195 +109.0521 1.628306 +110.06 4.97144 +114.0104 24.688351 +116.0493 0.567298 +118.0524 1.34902 +120.0682 1.199092 +121.0759 0.398919 +123.0552 1.698622 +126.0104 88.085228 +127.0182 19.888755 +128.026 100 +131.0604 0.67679 +132.0681 1.062245 +133.0759 3.714514 +135.056 0.260616 +140.0259 0.319764 +141.0213 3.459756 +142.0054 1.864164 +142.0291 1.555677 +144.021 4.611319 +149.0709 0.258148 +151.0054 0.73617 +153.0216 0.629228 +154.029 0.692408 +156.0452 0.223098 +167.0377 0.258363 +168.0207 0.21537 +169.0169 0.425868 +169.0531 0.460636 +176.0816 1.277352 +177.0895 0.300754 +194.0477 1.487832 +195.0322 0.406764 +212.0581 1.159054 + +# SampleName = 2-Imidazolidinethione +# InChI = InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) +# InChIKey = PDQAZBWRQCGBEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045192000001748056 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0324 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000100000000001011101110000101100001000100010100001100000111110000010010000011000100001101101011010010001000000000000000000000000000 +58.995 0.364519 +59.9902 0.356831 +69.0447 0.536271 +76.0215 0.794556 +86.0059 4.91262 +103.0324 100 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +57.0698 0.190634 +86.0965 3.570752 +147.1169 5.54914 +189.1638 0.804276 +218.1902 0.203686 +274.2529 100 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0495 7.562195 +90.0339 0.602526 +98.9997 0.124526 +126.0105 100 +144.0214 0.181445 +146.0709 0.111825 +151.006 0.123539 +155.0372 0.191297 +160.0872 0.100361 +181.0528 0.773425 +182.0477 0.14045 +187.0977 1.141444 +196.063 0.344006 +206.0481 0.487059 +223.0742 9.422321 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +70.04 89.767683 +81.0698 0.210081 +82.0402 0.107111 +82.0651 0.161551 +83.0477 0.236729 +108.0808 0.137354 +125.0152 14.728163 +150.011 0.130441 +151.031 3.221605 +163.031 0.155217 +164.0262 1.022483 +165.0342 0.287365 +165.0467 0.111159 +166.0418 0.792171 +168.0934 0.137593 +175.0314 0.177216 +178.0418 1.063533 +185.12 0.301133 +192.0574 0.316831 +193.0778 3.184332 +194.0481 0.353084 +203.0622 1.784189 +220.0888 10.425602 +289.1215 100 + +# SampleName = Octocrylene +# InChI = InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 +# InChIKey = FMJSMJQBSVNSBF-LJQANCHMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.2115 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000001000000000100000000000000000000101000000001100101110100001011011000000001000001101011001110101111111000000000000000000000000000 +51.0228 0.175445 +53.0022 0.31751 +53.0386 1.216463 +57.0699 11.547367 +68.9972 1.047542 +71.0855 5.274207 +77.0384 2.051195 +95.0492 3.47672 +103.0543 0.579149 +104.0495 6.49899 +105.0336 67.063753 +116.0494 0.112532 +128.0494 1.313743 +129.0335 2.789408 +130.0289 0.396817 +146.06 0.13275 +147.044 1.226527 +151.0542 0.318745 +153.0699 0.911993 +154.0288 1.133224 +157.0285 2.13157 +165.0702 1.192442 +169.0649 0.574873 +175.0389 0.343781 +176.0621 7.29049 +177.07 28.645324 +178.0778 5.476685 +179.0605 0.115292 +179.0856 1.922531 +181.065 0.961907 +182.0965 1.766331 +183.0805 0.164474 +195.0806 3.392269 +196.076 0.405612 +201.0571 0.331013 +202.0653 1.426628 +203.073 28.57245 +204.081 100 +205.0655 0.646768 +205.0761 8.693427 +206.0966 3.096459 +207.0802 0.337235 +208.0761 0.107695 +220.0755 0.926839 +222.0917 1.35957 +231.0672 0.102073 +232.0759 64.486422 +236.1068 0.172417 +250.0863 3.11029 +264.1027 0.111452 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001879999985021641 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1659 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +53.0022 1.536288 +53.0386 1.33312 +53.9975 0.317334 +55.0291 61.846592 +55.0543 7.264319 +56.0131 3.621312 +56.0369 38.078701 +56.0495 2.583944 +57.0447 2.05787 +58.0288 4.123899 +58.0652 14.911101 +69.0084 8.908536 +69.0448 100 +69.9924 10.149496 +70.0526 23.278382 +71.0604 68.294002 +72.0444 1.190294 +80.0244 0.90621 +81.0322 0.740012 +83.024 7.86568 +85.0761 10.07879 +96.0557 0.219407 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001879999985021641 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1659 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +53.0386 0.125491 +55.0291 1.391886 +55.0543 5.611913 +56.0131 0.221973 +56.0369 1.316665 +56.0495 0.417323 +57.0448 0.14554 +58.0288 2.48898 +58.0652 4.519052 +69.0084 1.753975 +69.0448 1.363463 +69.9924 1.547723 +70.0526 1.475315 +71.0604 100 +72.0444 3.504629 +83.024 9.16307 +83.0855 0.860792 +85.076 51.301023 +96.0556 0.919269 +101.0346 3.433219 +114.0663 2.279231 +128.082 0.319102 +139.0615 0.148468 +171.0877 2.772057 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +57.0699 3.838859 +69.07 0.855002 +79.0545 0.162112 +84.0809 1.739818 +85.0888 0.340668 +86.0965 33.077998 +91.0543 3.275858 +93.0699 0.420168 +98.0966 0.449011 +104.0618 0.278371 +105.0699 16.080622 +107.0855 2.557178 +117.0699 3.033842 +119.0856 20.402051 +131.0853 0.73248 +132.0934 21.721453 +133.1008 0.235125 +145.1013 1.089431 +146.1086 0.519395 +147.1169 100 +159.1171 0.432962 +161.1326 2.325468 +174.1398 0.187303 +189.1638 0.600678 +218.1904 0.156843 +274.2533 7.570602 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +126.01 1.061472 +228.0357 23.685399 +229.0196 0.110616 +254.0149 100 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +122.0726 1.301949 +168.0603 0.759051 +170.0396 1.100486 +185.063 100 +242.0847 3.770336 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +83.0615 5.09563 +125.0833 3.492044 +168.0891 4.49369 +210.136 100 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042963999987932766 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0707 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +57.9757 100 +71.9788 4.670614 +81.0345 0.115742 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +995.5561 100 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009035999994466692 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0852 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +53.0022 0.337626 +57.0699 49.34458 +58.0652 0.226976 +61.0106 0.373493 +62.0059 1.933522 +67.9892 0.163417 +68.0242 0.290279 +68.0495 0.17455 +69.0698 0.744925 +74.0058 7.496819 +74.9899 0.19162 +82.0651 0.274253 +84.0808 6.645149 +89.0168 34.042515 +97.0648 0.852143 +101.0042 0.770054 +112.0756 0.453175 +114.9962 0.556755 +116.0277 64.922938 +124.087 0.776199 +126.1026 0.826196 +127.0866 0.308352 +130.0434 2.587021 +142.0434 4.75976 +144.0226 0.93755 +155.0639 0.160776 +156.059 5.098923 +157.0668 35.537577 +170.0385 0.353008 +172.0902 100 +185.0618 1.29422 +200.0852 28.977036 + +# SampleName = Chlorpyrifos-methyl +# InChI = InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 +# InChIKey = HRBKVYFZANMGRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04024600002594525 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.9023 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100011000110001100110010110001000100101100100010010000011010111000001101111111000000000000000000000000000 +78.9941 0.291627 +109.0045 0.271006 +110.9668 0.18882 +124.9821 9.489391 +127.0157 0.312386 +142.9927 7.048259 +289.8754 7.087853 +321.9025 100 + +# SampleName = Triclosan +# InChI = InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H +# InChIKey = XEFQLINVKFYRCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01349600000821738 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.9439 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000010000000000011100000010000100011100001010000101001111000000000000000000000000000 +89.0033 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +73.0648 0.145795 +89.0383 0.19896 +90.0462 0.105937 +98.9995 0.167082 +100.0757 0.413245 +114.0549 0.245304 +125.0152 100 +128.0705 2.107461 +140.0261 0.154237 +240.0785 23.214189 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001879999985021641 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1659 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +55.0291 0.684737 +55.0543 5.041127 +56.0369 0.620639 +56.0495 0.173809 +57.0446 0.206127 +58.0288 1.563683 +58.0652 1.703127 +69.0083 0.968199 +69.0448 0.449514 +69.9924 0.908379 +70.0526 0.512367 +71.0604 100 +72.0443 3.392877 +83.024 7.813801 +83.0855 1.517008 +85.076 55.832109 +96.0557 0.540667 +101.0346 6.415784 +114.0663 4.322618 +128.0819 0.848828 +139.0614 0.134452 +171.0877 17.410956 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0573 40.043879 +98.9996 0.640435 +126.0104 17.547616 +127.0183 100 +128.0261 29.010339 +139.0056 0.304441 +154.0053 2.311927 +159.9715 10.405588 +161.9871 23.288159 +172.9656 0.195952 +187.9662 1.098565 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +90.0337 0.458616 +92.0494 0.490865 +93.0572 42.615886 +98.9996 1.860978 +123.9941 0.348101 +126.0104 14.006094 +127.0182 100 +128.0261 7.175695 +132.9606 1.750617 +139.0057 1.239742 +159.9714 8.012965 +161.987 4.676432 +172.9666 0.712789 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +53.0023 0.825153 +56.0496 72.265052 +58.0652 81.298946 +60.0808 0.762383 +71.0729 0.577243 +72.0808 73.416978 +74.06 100 +84.0808 8.912347 +86.0964 0.968794 +91.0542 0.929282 +95.0491 1.223519 +98.0964 20.624603 +100.1121 26.625726 +103.0543 0.961534 +115.0542 18.287167 +116.107 35.389433 +117.0699 4.265906 +127.0541 1.909034 +128.062 14.068502 +129.0699 65.011171 +141.0698 13.537214 +143.0493 3.096489 +144.057 1.889023 +145.0648 28.052187 +152.062 0.961297 +153.0699 32.742704 +154.0777 10.987798 +155.0604 13.053896 +155.0855 98.635036 +157.0648 39.094669 +165.0699 34.65188 +168.0569 12.473618 +171.0804 2.258016 +181.0646 0.874954 +182.0727 1.834998 +183.0805 15.238988 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +65.0386 0.126426 +89.0385 3.955922 +90.0463 0.8996 +98.9996 1.756948 +125.0152 100 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +78.9402 0.147117 +96.9508 46.020931 +98.984 0.149229 +109.0047 0.278911 +110.9668 0.257242 +114.9613 76.760436 +116.9655 0.136794 +124.9822 4.292544 +128.9772 0.15478 +142.9928 0.839321 +153.0134 0.281034 +161.9512 0.122019 +171.0241 0.453625 +179.9612 0.667362 +197.9275 100 +213.9047 20.306708 +275.8605 7.434528 +293.871 7.299838 +321.9208 1.445123 + +# SampleName = Triclopyr +# InChI = InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) +# InChIKey = REEQLXCGVXDJSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04797200000439261 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.933 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000001000010000010000110010110110001000101001100001010011100011010001001111101011111000000000000000000000000000 +61.9794 0.712869 +62.9632 6.084838 +84.984 0.954825 +106.945 14.740139 +108.9714 0.506999 +109.9792 27.772383 +118.9448 4.932221 +127.9897 4.599081 +133.9558 7.359183 +143.9401 11.920336 +145.9559 100 +146.9637 1.897608 +152.9061 0.61325 +161.9509 11.105162 +163.9664 73.007399 +168.9239 1.036936 +179.917 93.756069 +181.9325 20.609263 +197.9274 58.094773 +209.9281 3.469853 +237.9326 0.621121 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0571 1.796253 +126.0104 2.619625 +127.0183 7.308104 +128.0261 54.289109 +154.0054 5.040978 +159.9714 1.01688 +161.9871 62.255327 +187.9662 2.988202 +314.9852 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +63.0229 0.707532 +65.0386 0.415912 +66.0464 0.115379 +72.9838 0.391097 +74.9995 0.174727 +89.0385 13.032581 +90.0463 3.357628 +98.9996 5.920664 +125.0152 100 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +105.0447 1.659369 +218.1036 100 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0021359999777814664 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2078 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +149.0604 100 +351.2085 17.811608 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +128.026 0.648256 +161.987 0.791442 +314.9851 100 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +90.0337 0.430145 +99 0.174033 +126.0105 100 +144.0212 0.247755 +151.0057 0.487537 +157.0504 0.120372 +186.0137 1.263824 +190.0439 0.14147 +194.0485 0.105626 +211.0094 0.371942 +217.0543 0.367622 +226.0202 0.50521 +236.0041 0.346511 +253.0307 6.034608 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +63.0228 0.114125 +72.984 0.117087 +90.0338 2.657323 +91.0417 0.328518 +98.9996 1.061751 +108.0443 0.124655 +126.0105 100 +144.021 1.297193 +151.0059 0.391741 +186.0137 0.120448 +211.0095 0.171269 +226.0196 0.127343 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +58.0651 0.160457 +69.0083 0.64236 +85.0509 0.679197 +85.0761 0.601989 +86.0349 13.521318 +111.0554 0.548135 +127.0979 0.463693 +128.0567 85.294903 +128.0818 11.238081 +170.1037 94.144904 +212.1507 100 + +# SampleName = Imidacloprid-urea +# InChI = InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +# InChIKey = ADWTYURAFSWNSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.0585 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001011110010111001100001010100100110011100001111110001111000010011100111001101001011110011111000000000000000000000000000 +56.0495 4.780917 +63.023 0.923549 +65.0386 7.920634 +67.0542 0.432048 +70.0288 4.590038 +71.0605 1.28825 +72.9837 0.722036 +78.0339 2.473385 +79.0543 1.272883 +80.0495 1.679564 +85.0397 1.268562 +90.0339 12.417071 +91.0416 3.203012 +92.0496 20.086018 +93.0574 15.864365 +96.0445 8.214438 +98.9997 8.938186 +99.0554 39.360731 +101.0153 0.926081 +104.0494 0.411082 +105.045 0.674206 +106.0652 3.099418 +107.0604 4.344743 +109.0524 2.156707 +110.0601 5.157474 +114.0106 24.533728 +116.0499 0.377864 +118.0525 1.057031 +120.0684 1.479084 +121.0762 0.713941 +123.0554 2.132165 +126.0106 84.898257 +127.0185 21.427447 +128.0262 100 +131.0605 1.091802 +132.0685 1.339215 +133.0761 3.981455 +140.0268 0.358483 +141.0215 3.174733 +142.0054 1.733534 +142.0293 1.169207 +144.0212 4.778193 +151.0063 0.739899 +153.0214 0.372569 +154.0295 0.58845 +167.0371 0.298573 +169.0161 0.863685 +169.0528 0.592966 +176.082 1.220969 +194.0484 1.513257 +195.0319 0.482918 + +# SampleName = Octocrylene +# InChI = InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 +# InChIKey = FMJSMJQBSVNSBF-LJQANCHMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.2115 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000001000000000100000000000000000000101000000001100101110100001011011000000001000001101011001110101111111000000000000000000000000000 +57.0699 4.498395 +71.0855 4.784582 +77.0386 0.402433 +104.0494 0.476846 +105.0335 3.524833 +129.0335 0.381884 +147.0441 0.935303 +157.0285 1.80277 +175.0389 0.344447 +182.0964 1.168293 +183.0804 0.323868 +203.0724 0.368567 +204.0809 1.991941 +206.0966 0.844014 +207.0805 0.553414 +222.0913 0.245172 +232.0757 100 +250.0863 35.159223 +264.1017 0.281112 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0021359999777814664 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2078 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +149.0607 100 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +126.0102 1.614114 +186.0139 0.380154 +217.0544 0.112817 +226.0191 0.185584 +253.0308 100 + +# SampleName = 2-Imidazolidinethione +# InChI = InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) +# InChIKey = PDQAZBWRQCGBEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045192000001748056 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0324 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000100000000001011101110000101100001000100010100001100000111110000010010000011000100001101101011010010001000000000000000000000000000 +58.995 0.146166 +59.9901 0.125344 +69.0447 0.362187 +76.0215 0.467238 +86.0059 2.344941 +103.0324 100 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +375.1902 8.629418 +446.228 6.19629 +525.3091 3.719715 +553.3078 36.102064 +570.3346 22.123245 +571.3586 21.147559 +599.3536 89.063477 +625.3348 4.632697 +783.4788 6.358056 +844.4536 22.339242 +866.5124 30.229463 +884.5285 4.108264 +910.5011 12.452202 +915.5468 6.321697 +916.532 3.450412 +923.5709 23.826419 +933.5545 14.821548 +946.5008 16.787401 +949.5488 9.676743 +950.535 14.605242 +951.562 13.576405 +963.5261 4.100098 +964.5152 5.602528 +967.5593 100 +977.544 94.496997 +978.5283 68.741546 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +274.2529 100 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +995.555 100 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.065 19.376747 +79.0542 7.846726 +84.0445 7.783475 +91.0542 15.381347 +93.0696 5.234239 +98.0599 7.623109 +103.054 100 +105.0697 29.858323 +107.0854 16.309039 +115.0541 8.257863 +117.0699 8.320156 +127.0865 23.838868 +135.0801 10.487326 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.0651 18.067421 +79.054 4.872449 +82.065 2.204244 +84.0441 6.018122 +86.0964 4.097006 +91.0542 19.54681 +93.0697 6.326851 +98.0596 3.849472 +103.0541 100 +105.0697 31.563981 +107.0855 16.45126 +115.0543 6.82202 +117.0696 9.938071 +127.0865 16.593131 +167.0808 3.297187 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0572 25.537088 +126.0104 14.372193 +127.0182 87.024553 +128.026 87.682969 +154.0053 8.301932 +159.9714 8.49992 +161.987 100 +187.9662 5.11726 +314.9864 7.040165 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +63.0229 0.519657 +65.0386 0.100902 +72.9839 0.581167 +81.0335 0.172782 +90.0338 10.933613 +91.0417 1.286831 +98.9996 7.284525 +108.0443 0.57103 +126.0105 100 +144.0211 2.915879 +151.0058 0.271295 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +90.0339 0.471951 +101.0169 1.390976 +103.0325 0.839051 +126.0106 100 +128.0261 0.162443 +129.0117 0.543232 +132.0556 0.55462 +143.0366 0.124203 +144.0214 0.156716 +165.0484 0.320904 +168.0324 1.01495 +186.014 2.711364 +192.0592 3.058599 +211.009 0.410537 +228.036 29.586165 +254.0161 5.109054 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.065 33.348962 +79.0541 6.414137 +82.0654 3.749692 +84.0445 13.200762 +86.0963 8.384333 +91.0543 16.102109 +93.0697 12.828275 +97.076 5.384278 +99.0915 5.586356 +103.0541 100 +105.0697 53.028982 +107.0854 51.083052 +112.0868 17.706123 +115.0541 7.603164 +115.0863 9.422829 +117.0697 24.865235 +127.0865 62.144718 +135.0802 47.260015 +135.1164 10.276932 +138.0545 3.618354 +141.0653 8.80028 +149.0709 5.14724 +167.0817 11.809383 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +65.0384 0.636917 +86.9996 0.309646 +90.0338 0.521134 +91.0417 0.478509 +92.0494 1.618365 +93.0572 45.760073 +98.9995 6.01633 +100.0074 1.276163 +123.9946 0.390412 +125.0026 1.868251 +126.0104 12.700857 +127.0182 100 +128.0261 2.398269 +132.9605 5.230351 +139.0056 2.158506 +159.9715 5.347222 +161.9875 1.136199 +172.9668 1.152156 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +67.0302 3.725493 +81.0458 0.439557 +83.0615 100 +84.0203 1.119985 +125.0833 16.271111 +126.0421 1.468161 +168.0892 11.531209 +194.1047 0.149171 +210.1362 2.150878 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +66.0098 0.349782 +67.0302 28.078892 +81.0458 3.166212 +83.0615 100 +84.0203 1.162829 +125.0833 2.88688 +126.0422 0.795386 +168.0893 0.493859 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0496 20.45319 +58.0652 42.890102 +60.0808 2.579539 +72.0808 65.330729 +74.06 78.44595 +84.0807 2.824085 +86.0965 7.461967 +90.055 0.460364 +91.0542 0.242136 +98.0964 47.42526 +100.112 8.890767 +102.0913 0.3435 +115.0541 1.723505 +116.1069 100 +128.062 0.794747 +129.0699 7.65217 +132.1021 0.573412 +141.0697 8.134206 +143.0493 2.362766 +145.0648 7.771046 +153.0699 4.648796 +154.0776 0.328461 +155.0855 41.810157 +157.0648 47.332565 +165.0699 12.065931 +168.0568 2.920696 +171.0799 2.149075 +181.0645 0.497588 +182.0726 0.282677 +183.0805 75.391231 +185.0966 0.246283 +218.1175 5.25105 +242.1539 0.249254 +260.1644 26.235995 + +# SampleName = Methiocarb-sulfoxide +# InChI = InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) +# InChIKey = FNCMBMZOZQAWJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04033999999819571 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0845 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000001000000011100100100000100001001000000100001000000001000100010110001010001101100000000000101011010111010001111111111000000000000000000000000000 +122.0726 0.178984 +185.063 100 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0021359999777814664 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2078 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +105.0708 1.616274 +149.0608 100 + +# SampleName = 2-Imidazolidinethione +# InChI = InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) +# InChIKey = PDQAZBWRQCGBEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045192000001748056 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0324 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000100000000001011101110000101100001000100010100001100000111110000010010000011000100001101101011010010001000000000000000000000000000 +55.0291 0.798197 +56.9793 1.528001 +57.9872 2.000482 +58.0525 0.270777 +58.995 18.229583 +59.9903 100 +69.0447 0.805722 +70.0525 3.800352 +74.0059 1.193237 +76.0216 0.240365 +83.9903 5.158993 +85.0397 0.602979 +86.0059 14.61559 +103.0325 1.835128 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +274.253 100 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042963999987932766 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0707 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +56.0016 0.255554 +57.9757 100 +59.9913 0.493438 +68.0016 3.734644 +69.0096 0.133931 +70.9836 0.252692 +71.9788 14.257699 +81.0346 1.238911 +87.0022 0.238597 +94.0047 2.157082 +97.0658 2.012374 +136.0516 0.168573 +182.0396 0.24322 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0401180000721979 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.9336 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +96.9508 7.884489 +114.9613 6.865446 +124.9821 9.425105 +142.9927 3.19666 +153.0134 2.990061 +171.024 5.200356 +197.9275 29.971586 +213.9042 0.275985 +225.9594 0.420039 +275.8607 0.607863 +293.8714 8.954945 +303.8917 0.612889 +321.9026 43.665882 +349.9336 100 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0852 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +53.0022 0.570895 +53.9974 0.168611 +55.0542 0.134215 +57.0699 79.963817 +58.0651 0.172052 +61.0106 0.641968 +62.0059 8.150258 +67.0542 0.366575 +67.9892 0.390477 +68.0243 1.062234 +68.0494 0.979131 +69.0083 0.389719 +69.0699 1.38423 +70.04 1.141821 +70.0652 0.392206 +71.024 0.17172 +74.0059 17.056719 +74.9898 0.325164 +82.0651 0.198882 +83.0603 0.489746 +84.0808 6.663693 +89.0168 100 +97.0649 0.642296 +101.0042 6.179698 +109.076 0.145691 +110.0712 0.441816 +114.996 0.48642 +115.0199 1.057139 +116.0277 97.158034 +124.087 0.620744 +126.1025 0.988806 +129.0356 0.408341 +130.0434 1.960971 +138.0663 0.170311 +141.0354 0.384741 +142.0434 32.361712 +144.0227 0.399274 +155.0639 0.112734 +156.059 31.109188 +157.0669 59.169015 +170.0384 1.626378 +172.0903 54.558524 +185.0616 0.686088 +200.0852 4.471588 + +# SampleName = N-(2,4-dimethylphenyl)formamide +# InChI = InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) +# InChIKey = JOFDPSBOUCXJCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03997199999616896 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0913 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010100001010000001000000101000100001000011000001110111111000000000000000000000000000 +53.0386 0.516817 +55.0543 0.154904 +65.0386 0.120483 +67.0542 1.048785 +77.0385 1.5299 +79.0542 11.102695 +80.0494 0.123989 +81.0699 0.194591 +90.0464 0.185321 +91.0543 0.626085 +93.0699 0.34987 +94.0651 0.245251 +95.0492 2.077868 +95.0855 2.701679 +103.0543 6.167105 +105.07 35.314092 +106.0652 12.705358 +107.0729 100 +108.0569 2.227091 +115.0542 0.265486 +117.0573 13.628798 +120.0808 0.549333 +121.0647 0.470231 +121.0887 0.477704 +122.0965 7.810922 +123.0804 10.672314 +130.0651 0.213064 +131.073 0.322188 +132.0808 7.246972 +133.0761 2.191549 +135.068 0.366962 +150.0914 2.27576 + +# SampleName = Norfluoxetine +# InChI = InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 +# InChIKey = WIQRCHMSJFFONW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025208000010934484 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1257 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000100100010110001110000100010011100001010001000011101101111011110011111000000000000000000000000000 +105.0699 56.672832 +134.0965 100 +259.0931 6.688345 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +50.015 0.122685 +51.0228 0.198352 +53.0386 0.85547 +54.0338 0.129672 +55.0179 0.820458 +56.0495 66.174245 +57.0335 1.32385 +58.0652 0.231274 +63.0228 0.226423 +65.0385 1.033309 +67.0542 0.135559 +74.06 65.432991 +77.0385 1.782334 +78.0464 0.13374 +79.0542 10.603869 +80.0494 0.170659 +89.0386 13.750116 +91.0543 30.819455 +93.0699 11.58029 +94.0651 1.331863 +95.0492 2.782658 +103.0542 3.740675 +104.0621 0.224213 +105.0448 1.753927 +105.0699 20.924434 +106.0652 14.826322 +107.0491 30.712178 +108.0807 0.389838 +109.0648 0.193863 +115.0543 18.300307 +116.0495 3.330762 +116.062 0.599281 +117.0335 3.431382 +117.0574 1.689813 +117.0699 23.067401 +118.0413 0.118971 +119.0492 13.746574 +121.0648 11.258439 +122.06 3.069884 +127.0542 0.518926 +128.0621 0.164627 +131.0492 1.974265 +132.0569 0.385093 +133.0648 66.189162 +134.06 15.621607 +135.0441 1.982797 +135.0552 0.513781 +136.0757 0.55425 +137.0598 0.767943 +143.0732 0.109241 +144.0569 1.73022 +144.0808 1.018662 +145.0649 100 +146.0725 0.14869 +147.0441 4.6567 +147.0804 0.464234 +152.0707 1.380573 +155.0604 2.828097 +161.0597 0.373167 +162.0662 4.905248 +162.0915 1.10966 +163.0753 0.54922 +164.0706 0.968835 +173.0599 0.640158 +178.0864 1.186621 +182.0813 0.129674 +190.0863 0.663491 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +79.0543 0.114209 +81.0699 0.247433 +107.0857 0.569994 +121.0649 11.99533 +135.0804 0.331741 +147.0805 4.571999 +152.1435 0.446271 +159.0806 1.057369 +173.0963 1.006785 +178.1228 0.18978 +215.1434 13.479548 +260.2011 22.92904 +278.2116 8.202451 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 44.430945 +121.0645 2.835634 +147.0805 0.436818 +215.1433 4.459614 +260.201 56.374562 +278.2115 100 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000000048254 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0877 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +50.0151 4.361554 +51.0229 3.5151 +53.0386 2.547092 +61.0072 0.152152 +62.015 0.165473 +63.0229 1.008974 +65.0022 0.195292 +65.0385 0.380346 +74.015 1.769205 +75.0229 7.648924 +76.0181 0.310359 +76.0306 1.033903 +77.0385 6.709002 +78.0464 0.940719 +81.0335 0.366466 +86.0149 0.152262 +87.0229 0.677719 +88.0181 0.156382 +89.0385 1.334233 +90.0464 0.201439 +91.0542 0.268034 +94.0413 0.183289 +95.0491 9.864427 +98.0151 1.510844 +99.0229 7.137104 +100.0182 0.299956 +100.0307 0.761248 +101.0386 1.001204 +102.0339 0.381295 +102.0464 1.755941 +105.0447 5.903456 +110.0151 0.257948 +111.0229 0.381549 +113.0385 1.791299 +114.034 0.267037 +115.0542 2.51556 +119.0492 0.788112 +122.0151 0.362512 +123.0229 1.397281 +124.0179 0.17902 +124.0307 1.174585 +125.0386 11.937943 +126.0464 4.217225 +127.0416 1.602342 +127.0542 1.595349 +128.062 0.225838 +129.0447 1.979661 +130.0399 0.402595 +137.0386 0.439607 +138.0463 0.295555 +139.0542 2.30389 +140.0494 1.514517 +143.0491 2.081276 +145.0648 0.682458 +148.0308 0.147041 +149.0386 4.120571 +150.0464 100 +151.0416 3.709339 +151.0542 7.723235 +152.0495 0.978892 +152.062 8.212632 +153.0339 0.130979 +153.0446 1.423586 +153.0572 0.157384 +154.04 0.144111 +155.049 0.205746 +155.0603 1.515049 +163.0542 0.546656 +164.0494 1.714063 +165.0448 0.184707 +167.0491 1.494168 +168.0443 0.159591 +168.0569 0.617999 +169.0648 20.082857 +170.06 1.119606 +175.0416 3.064407 +176.0494 1.170038 +177.0573 24.625832 +178.0652 0.289515 +179.0603 7.149115 +180.0558 0.316182 +183.0803 0.153891 +185.0597 1.175977 +191.0602 0.232805 +194.06 3.18866 +195.0551 0.167127 +204.0557 3.007752 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0572 35.564575 +98.9996 0.410603 +126.0104 15.516339 +127.0182 100 +128.026 27.560734 +132.9604 0.30429 +154.0053 1.708128 +159.9713 9.85766 +161.987 21.994459 +187.9661 0.750986 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009035999994466692 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0852 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +53.0022 5.134753 +53.0386 0.448201 +53.9975 1.48748 +54.0338 6.573078 +55.0291 0.938568 +55.0542 1.489536 +56.0495 3.022073 +57.0699 72.038438 +57.9746 0.256031 +58.9824 1.592902 +58.995 0.230922 +59.9664 1.136929 +59.9902 3.605863 +61.0106 2.176434 +62.0059 40.08218 +65.0386 0.282477 +66.0337 0.312922 +67.0417 5.069546 +67.0542 0.511744 +67.9893 1.330177 +68.0243 4.371505 +68.0495 24.557012 +69.0083 2.551647 +69.0447 2.115191 +69.0573 0.236042 +69.0698 0.343953 +70.04 3.65036 +70.0651 0.459156 +71.024 0.309625 +71.9902 0.413062 +72.9981 0.263898 +73.9933 9.925066 +74.0059 57.740136 +75.0011 1.722399 +80.0495 0.499238 +81.0447 0.306137 +82.0524 0.30138 +82.0651 0.32557 +83.0603 16.806383 +84.0682 14.050763 +84.0808 1.193117 +84.9855 0.394619 +85.9695 0.470693 +87.0012 0.473562 +89.0168 100 +94.0399 0.35421 +100.0216 1.239989 +101.0042 71.750928 +108.0555 2.075975 +110.0712 2.034202 +112.0216 0.362664 +114.0121 1.39012 +114.0371 0.71999 +115.0198 2.501307 +115.0325 0.423073 +116.0277 15.999032 +127.0198 6.845291 +129.0354 0.383458 +132.0224 1.85746 +140.0278 1.126569 +141.0355 15.295287 +142.0434 82.375517 +146.0385 0.868262 +156.059 81.58935 +157.0668 4.435244 +170.0384 0.355629 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0495 3.860038 +63.0229 0.720344 +65.0386 0.134863 +72.984 0.715031 +81.0335 0.245064 +90.0338 11.489267 +91.0417 1.659035 +98.9996 7.991291 +108.0445 0.597172 +119.0598 0.143418 +126.0105 100 +144.0211 3.828379 +146.0715 0.121246 + +# SampleName = Fenpropidin +# InChI = InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +# InChIKey = MGNFYQILYYYUBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025992000018959516 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.2529 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110000000000010100000001001100100100110000011000000011001001101111001011010111101000000000000000000000000000 +55.0542 0.483031 +57.0699 6.063649 +69.0699 2.167893 +79.0543 1.147475 +84.0808 3.412451 +85.0886 0.414603 +86.0964 35.576878 +91.0542 9.635783 +93.07 1.215598 +98.0966 0.672557 +103.0543 0.564982 +104.062 2.952195 +105.0698 40.242111 +107.0855 7.599774 +115.0547 0.385835 +116.0619 0.317126 +117.0699 38.816819 +119.0855 56.742377 +131.0855 4.378877 +132.0933 100 +133.1012 0.244199 +145.1012 3.225923 +146.109 2.001094 +147.1168 79.962852 +159.117 1.658984 +161.1325 1.841968 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011035999989417178 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.1549 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +100.9912 0.234469 +113.999 3.437154 +121.0771 0.208388 +127.0068 100 +140.0146 0.581934 +141.9938 0.105133 +155.0018 0.765062 +155.0382 5.086075 +156.046 2.283105 +157.0538 52.086854 +164.063 0.118416 +165.0708 1.259927 +169.0538 0.879885 +177.0713 0.756894 +178.0788 0.926844 +179.0866 49.489078 +180.0581 0.990676 +185.0486 1.799228 +187.0643 24.648069 +188.0358 0.335165 +193.0657 4.220457 +195.0814 7.980009 +207.0926 0.354324 +216.082 0.691033 +229.0769 0.326688 +229.0897 0.298366 +230.0978 0.279161 +241.0769 0.553595 +242.0849 0.496213 +255.0926 0.3702 +256.1008 0.37359 +269.1085 0.101107 +270.116 0.469026 +272.1444 2.968228 +277.0538 0.752894 +284.1323 0.208306 +291.0695 3.327338 +292.0772 0.420561 +297.1393 0.265201 +299.1552 0.523908 +320.1084 1.593886 +333.1168 0.304561 +334.1241 0.101786 +335.1321 0.753073 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +56.0496 0.141853 +58.0652 100 +65.0386 0.636813 +67.0543 0.602546 +69.07 0.568255 +77.0386 0.443483 +78.0464 1.226398 +79.0543 3.010057 +81.07 3.249662 +91.0543 15.532879 +93.07 1.038481 +95.0492 2.76034 +103.0544 0.418548 +105.0449 0.526784 +105.0699 0.926607 +107.0492 1.390761 +107.0857 0.295954 +109.0649 1.56178 +115.0543 2.08105 +116.0621 0.360484 +117.07 1.307499 +119.0493 0.195252 +119.0604 0.486482 +119.0856 0.695735 +121.0649 33.16446 +128.0621 0.768827 +129.0699 0.715176 +131.0494 0.692752 +132.0571 2.225383 +133.0649 0.384262 +135.0805 1.755558 +141.07 0.843511 +142.0778 0.159534 +143.0858 0.106585 +144.0572 1.279968 +145.065 0.770253 +146.0728 0.272162 +147.0806 4.705658 +148.0761 0.57784 +155.0855 0.167027 +158.0727 2.645191 +159.0805 1.718646 +161.0959 0.279765 +162.0914 1.245327 +163.0994 0.391991 +172.0886 0.153966 +173.0962 1.617294 +177.1157 0.126815 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +53.0385 0.139402 +77.0383 0.395384 +79.0542 3.620526 +95.0491 0.378166 +105.0449 0.177992 +106.0651 2.580412 +134.0712 100 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009035999994466692 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0852 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +52.0181 1.679664 +53.0022 26.769416 +53.0386 11.617462 +53.9975 11.929483 +54.0338 27.644522 +55.029 3.258387 +55.0541 3.694961 +56.0495 12.279103 +57.0573 1.259293 +57.0699 22.886929 +57.9746 1.754969 +58.9824 23.704888 +59.9664 7.877 +59.9903 42.24617 +61.0106 1.298554 +62.0059 39.320841 +66.0338 5.429829 +67.029 3.85099 +67.0417 13.061893 +67.9893 5.372694 +68.0243 11.093585 +68.0369 7.21429 +68.0495 51.08277 +69.0083 15.589745 +69.0447 11.077785 +69.0572 3.451017 +70.0399 4.415675 +70.9949 1.040091 +71.9903 12.544593 +73.9933 74.253638 +74.0059 100 +75.0011 1.544839 +78.0086 1.019681 +80.0493 1.513964 +81.0447 1.472212 +82.0525 5.706047 +83.0603 27.240361 +84.0682 3.821044 +84.9855 6.722411 +85.9696 5.154767 +87.001 0.678072 +89.0168 9.711014 +98.0058 0.944042 +101.0042 56.73488 +108.0555 3.145404 +110.0713 0.956118 +112.0214 2.744628 +115.0199 3.324635 +116.0276 0.8339 +126.0121 1.508066 +127.0199 7.158213 +140.0277 7.393731 +141.0356 13.095324 +142.0435 3.3196 +156.059 2.387695 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +63.0229 0.154296 +65.0386 4.766645 +78.0337 0.169015 +80.0494 0.440133 +81.0336 0.203249 +90.0339 4.38032 +92.0495 13.168629 +105.0448 16.835227 +106.0287 0.14481 +106.0526 0.907304 +107.0604 0.436589 +117.0448 1.005099 +118.0525 0.553319 +132.0557 51.054461 +133.0396 0.524579 +133.0634 4.375649 +134.0712 0.194552 +135.0553 9.518108 +159.0426 0.346956 +160.0505 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +63.0228 0.120651 +89.0385 1.154023 +90.0463 0.247123 +98.9996 0.454941 +125.0152 100 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042963999987932766 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0707 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +57.9757 100 +59.9913 0.453526 +68.0016 0.63212 +71.9788 9.586258 +81.0346 0.906139 +94.0048 0.12962 +97.0659 0.153771 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +56.0496 0.11724 +58.0653 100 +65.0387 0.247764 +67.0544 0.443114 +69.07 0.751721 +77.0386 0.124298 +78.0465 0.305031 +79.0543 2.473538 +81.07 2.583866 +91.0543 7.485001 +93.07 1.243932 +95.0493 0.797689 +103.0543 0.10404 +105.07 0.644502 +107.0493 0.99047 +107.0856 0.566304 +109.0649 1.412033 +115.0543 0.624799 +117.0701 0.712846 +119.0492 0.237096 +119.0605 0.367527 +119.0857 0.58007 +121.0649 34.393439 +128.0622 0.244196 +129.0701 0.333639 +131.0494 0.272142 +132.0571 1.444857 +133.0649 0.131546 +135.0806 2.107041 +141.0699 0.521672 +143.0858 0.125557 +144.0574 0.966191 +145.0649 0.624824 +146.0728 0.253435 +147.0806 9.861351 +148.076 0.142064 +155.0858 0.263008 +158.0728 1.561966 +159.0806 2.698306 +161.0963 0.374994 +162.0913 0.61953 +163.0993 0.662266 +172.0888 0.170495 +173.0964 3.500179 +174.1041 0.147198 +177.115 0.438686 +178.1227 0.252856 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +50.0151 6.23853 +51.023 17.561134 +53.0022 1.579432 +53.0386 18.950224 +54.0339 0.397376 +55.0179 5.663255 +56.0495 22.191993 +57.0335 0.248059 +58.0652 0.219315 +61.0072 0.295399 +62.0151 3.252989 +63.023 58.438127 +65.0386 47.88841 +66.0464 1.147078 +67.0417 1.469984 +67.0542 0.363674 +67.9892 0.163097 +74.06 2.837479 +75.0229 1.347413 +76.0308 0.292867 +77.0385 30.108296 +78.0339 1.064217 +78.0464 4.430399 +79.0542 23.086585 +80.0494 1.745869 +81.0335 2.783346 +89.0386 100 +90.0339 0.891717 +90.0465 3.13698 +91.0543 65.395763 +93.0574 1.009272 +94.0414 0.438337 +94.0652 0.407699 +95.0492 62.064643 +96.0445 1.048746 +102.0464 1.712026 +103.0542 4.80525 +104.0495 0.966278 +104.0623 0.245031 +105.0448 32.261437 +106.0651 1.5305 +107.0492 51.12502 +114.0465 0.187178 +115.0543 42.029173 +116.0495 1.476177 +116.062 2.51993 +117.0573 2.290485 +117.07 1.158316 +119.0494 0.185651 +127.0543 0.299888 +128.0621 0.37641 +131.0491 1.57689 +135.0552 0.820054 +144.0568 1.553768 +145.0649 1.035054 +155.0605 0.216478 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +102.035 1.397602 +103.0428 6.348285 +104.0506 4.010747 +120.0456 0.922769 +132.0568 100 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +128.0566 0.402817 +128.0819 0.214053 +170.1037 2.830538 +212.1506 100 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011035999989417178 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.1549 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +50.0035 10.890089 +65.0145 13.35073 +65.9985 2.509748 +91.0299 2.93396 +113.999 14.553956 +127.0069 100 + +# SampleName = Dichlofluanid +# InChI = InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = WURGXGVFSMYFCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020828000003803027 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.9696 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000000000100101100000100100110010001000010100001100000001100110000100001000010100000100111100000101000111000001011111111000000000000000000000000000 +77.0385 0.47245 +92.0164 0.177203 +95.0491 0.295228 +98.9842 0.753609 +110.0167 0.588583 +121.0886 2.416832 +122.0059 0.117837 +123.0137 100 +125.9871 1.561684 +142.9717 0.15007 +143.9794 0.166679 +153.0041 0.558023 +187.9732 0.55856 +188.9809 1.24033 +223.9498 60.903027 + +# SampleName = N-(2,4-dimethylphenyl)formamide +# InChI = InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) +# InChIKey = JOFDPSBOUCXJCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03997199999616896 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0913 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010100001010000001000000101000100001000011000001110111111000000000000000000000000000 +53.0386 0.199788 +67.0542 0.515928 +77.0384 0.661227 +79.0542 5.70106 +81.0699 0.353347 +91.0542 0.543462 +93.0699 0.177895 +94.0652 0.20456 +95.0492 0.579178 +95.0855 3.204729 +103.0542 2.859158 +105.0699 48.811094 +106.0651 3.625332 +107.0729 100 +108.0569 1.11085 +115.0542 0.430407 +117.0573 18.166004 +120.0808 0.531646 +121.0648 0.534712 +121.0886 0.439409 +122.0965 24.721932 +123.0804 29.279661 +130.0653 0.258851 +131.073 0.337191 +132.0808 30.425498 +133.076 4.392852 +135.0679 0.676468 +148.0758 0.178653 +150.0914 20.814906 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.400000079840538E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0731 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +115.0553 0.384869 +164.0631 1.336098 +165.071 100 +167.0502 0.532329 +195.0452 0.269269 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000000048254 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0877 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +166.0651 0.838284 +177.0568 0.21637 +178.0652 0.16838 +180.0807 0.551366 +184.0755 0.177303 +192.0682 0.224305 +193.076 3.961278 +196.0755 0.255546 +206.0599 100 +221.0709 6.614607 +223.0975 0.127759 +224.0704 0.546067 +239.0805 0.1519 +240.0652 0.258079 +249.077 9.644991 +267.0875 4.49189 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009035999994466692 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0852 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +53.0022 1.316765 +53.9975 0.615592 +54.0338 0.458688 +55.0542 0.163759 +56.0495 0.425639 +57.0699 66.802478 +58.0651 0.423662 +59.9665 0.143805 +59.9903 0.311042 +61.0106 0.961084 +62.0059 15.046329 +67.0416 0.215185 +67.0542 0.485811 +67.9892 0.628284 +68.0243 1.620101 +68.0495 2.908278 +69.0083 0.668589 +69.0447 0.108683 +69.0699 1.419125 +70.04 1.556036 +70.0652 0.344977 +73.9932 1.226109 +74.0059 21.511067 +74.9899 0.183682 +80.0495 0.124906 +82.065 0.215087 +83.0604 1.471825 +84.0682 1.716651 +84.0808 3.808718 +89.0168 100 +97.0649 0.12718 +101.0042 17.087228 +108.0555 0.120876 +110.0713 0.800635 +114.0121 0.168682 +114.0372 0.132929 +115.0199 2.075573 +115.0326 0.124536 +116.0277 54.004825 +124.0871 0.15242 +126.1025 0.543224 +127.0198 0.388943 +129.0355 0.662476 +130.0433 0.920978 +132.0229 0.10748 +141.0354 1.117234 +142.0434 57.175151 +156.059 53.602219 +157.0668 28.783 +170.0385 1.200289 +172.0903 10.649389 +185.0619 0.140349 +200.0856 0.191454 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042963999987932766 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0707 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +56.0016 2.804985 +57.9757 100 +59.9913 2.05143 +68.0016 35.942464 +69.0095 0.905409 +70.9836 2.334285 +71.9788 12.869385 +71.9914 1.21945 +81.0345 1.191973 +87.0022 4.498719 +94.0047 30.366231 +97.0658 19.127246 +113.0052 0.286267 +125.9767 0.607825 +136.0515 20.97035 +150.067 0.249028 +152.0829 1.5997 +165.0906 0.235101 +168.0236 8.249425 +182.0394 1.969253 +183.0471 8.140326 +198.0706 59.919862 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +53.0022 1.03015 +53.9975 0.217326 +68.0244 16.469656 +69.0083 100 +85.0508 0.117032 +86.0349 5.88805 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009035999994466692 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0852 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +57.0699 22.403736 +69.0698 0.196736 +74.0058 2.887526 +74.9899 0.11334 +82.065 0.185375 +84.0807 3.469623 +89.0168 5.288008 +97.0647 0.863121 +112.0756 0.61281 +114.9961 0.283743 +116.0277 15.831241 +124.0869 0.527426 +126.1026 0.26869 +127.0864 0.266859 +130.0433 2.763792 +142.0431 0.217213 +144.0226 1.565519 +156.0586 0.480549 +157.0668 7.130204 +172.0902 84.764566 +185.0617 0.914088 +200.0851 100 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.400000079840538E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0731 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +164.0631 1.584239 +165.0709 100 +167.0503 0.340014 +178.0667 0.165837 +193.077 0.131164 +195.0452 0.286349 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0495 8.367475 +90.034 0.194367 +126.0104 48.46398 +151.0056 0.126964 +155.0367 0.363521 +168.0331 0.106409 +181.0528 1.495558 +182.048 0.38758 +187.0978 1.848985 +192.0322 0.232092 +196.0637 1.026209 +206.0479 1.020138 +223.0744 100 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0151 10.152605 +51.023 12.701223 +52.0182 0.298247 +53.0386 31.033179 +53.9974 0.110392 +54.0339 1.806204 +55.0179 1.691907 +56.0495 0.344329 +63.0229 3.236483 +64.0182 0.156567 +64.0307 0.818504 +65.0022 0.456366 +65.0386 5.927964 +66.0338 1.556361 +66.0464 5.526359 +67.0417 6.536725 +77.0385 79.855036 +78.0338 4.218254 +78.0464 3.064593 +79.0542 45.601716 +80.0494 5.93826 +81.0335 2.81748 +89.0386 2.411104 +90.0339 0.456734 +91.0417 3.562371 +92.0371 0.111153 +94.0413 1.294033 +95.0492 100 +96.0444 2.794484 +104.0495 2.318657 +105.0448 50.968455 +106.0418 0.344733 +106.0651 6.128043 +134.0713 6.223129 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0573 3.759412 +126.0105 1.773102 +127.0182 13.940688 +128.026 68.883813 +154.0053 2.813358 +159.9715 0.405922 +161.987 100 +187.9661 2.664999 + +# SampleName = Triclosan +# InChI = InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H +# InChIKey = XEFQLINVKFYRCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01349600000821738 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.9439 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000010000000000011100000010000100011100001010000101001111000000000000000000000000000 +89.0032 24.025928 +141.9824 100 +160.9567 71.150396 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.400000079840538E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0731 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +115.0553 100 + +# SampleName = 1-Methyl-1,2,3-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 +# InChIKey = HXQHRUJXQJEGER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010000100001010110010000000001101000010001000000100000001110110000100000010000101000101000001010111101000000000000000000000000000 +56.0495 35.19179 +70.0651 3.344446 +72.0444 100 +79.0543 19.355339 +95.0492 6.360359 +106.0653 21.95259 +116.0568 3.813502 +134.0716 52.757157 + +# SampleName = Norfluoxetine +# InChI = InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 +# InChIKey = WIQRCHMSJFFONW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025208000010934484 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1257 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000100100010110001110000100010011100001010001000011101101111011110011111000000000000000000000000000 +51.023 19.616072 +65.0386 75.024225 +75.0229 64.413752 +91.0543 100 +95.0492 31.406843 +115.0543 76.415062 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +66.0098 8.966972 +67.0302 100 +81.0459 5.014729 +83.0615 15.264853 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +53.0024 1.014173 +56.0496 100 +58.0652 94.50903 +60.0808 0.777112 +70.0651 0.649736 +71.073 0.593695 +72.0808 52.255794 +74.06 79.327605 +77.0385 1.296291 +84.0808 10.865214 +91.0542 3.87401 +95.0491 5.784611 +98.0964 9.250239 +100.1121 25.626724 +103.054 4.984171 +115.0542 45.518943 +116.1069 12.060121 +117.0698 11.561127 +127.0541 6.61407 +128.062 54.286771 +129.0698 97.020704 +141.0698 15.007172 +143.0492 0.875209 +144.0569 3.888754 +145.0648 60.678279 +152.0616 5.358912 +153.0699 54.777722 +154.0776 20.451226 +155.0603 40.910462 +155.0855 64.938405 +157.0648 22.543248 +165.0698 43.325352 +168.0569 16.235835 +171.0807 0.803058 +181.0647 1.058169 +182.0727 1.396434 +183.0803 4.135103 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +65.0385 0.376085 +86.9997 0.397243 +90.0338 0.379765 +91.0417 0.415143 +92.0494 1.058861 +93.0572 42.143518 +98.9995 4.432878 +100.0073 1.193607 +123.9947 0.347377 +125.0026 2.16387 +126.0104 11.795326 +127.0182 100 +132.9605 4.651392 +139.0057 1.754439 +159.9713 5.14555 +172.9668 0.965836 +314.9862 0.416427 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +50.0151 7.067198 +51.023 10.046068 +52.0182 1.532599 +52.0308 2.441468 +53.0022 3.717384 +53.0386 3.00487 +53.9975 1.044106 +54.01 0.107228 +54.0339 0.743611 +54.0464 0.330191 +55.0178 0.737562 +61.0072 0.166813 +62.0151 1.818445 +63.023 24.856631 +64.0182 21.418899 +64.0308 2.154652 +65.0386 100 +66.0339 0.423363 +66.0464 0.382477 +67.9893 0.816449 +68.0495 0.165136 +69.0083 0.787779 +76.0181 1.196719 +77.0259 1.684149 +78.0338 29.892293 +79.0416 6.021669 +80.0494 5.403012 +81.0335 2.277913 +90.0339 37.872217 +91.0417 4.396339 +92.0495 5.481217 +93.0573 0.510621 +95.0366 0.587921 +96.0444 6.317029 +97.0523 0.401893 +104.0369 1.052082 +105.0448 42.460102 +106.0288 0.709117 +106.0525 1.893485 +107.0604 0.107997 +108.0443 0.136482 +110.06 0.141353 +111.0314 0.185749 +116.0371 0.333289 +117.0447 0.540057 +118.0525 1.26822 +131.0479 0.645564 +132.0557 2.270525 +133.0635 0.165224 +135.0554 0.963692 +160.0506 0.130778 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0036 0.307025 +89.027 0.160639 +102.035 3.65402 +103.0428 17.241783 +104.0506 8.387319 +120.0455 2.037437 +132.0568 100 + +# SampleName = Triclosan +# InChI = InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H +# InChIKey = XEFQLINVKFYRCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01349600000821738 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.9439 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000010000000000011100000010000100011100001010000101001111000000000000000000000000000 +141.9826 100 +160.9567 12.048574 + +# SampleName = Triclosan +# InChI = InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H +# InChIKey = XEFQLINVKFYRCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01349600000821738 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.9439 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000010000000000011100000010000100011100001010000101001111000000000000000000000000000 +141.9825 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0494 0.42379 +85.076 7.496783 +91.0541 24.735496 +177.1385 100 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.400000079840538E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0731 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +164.0631 1.380913 +165.0709 100 +167.0501 0.266194 +178.0665 0.384924 +193.0771 8.939107 +195.0455 0.218594 +208.053 1.49957 +209.0608 0.157915 +221.0833 0.234092 +222.056 0.563989 +237.067 2.225902 +265.0731 5.375532 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0494 0.252935 +85.076 5.790477 +91.0541 18.739866 +177.1385 100 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.400000079840538E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0731 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +115.0554 34.294278 +139.0554 5.914802 +163.0551 2.076564 +165.071 100 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +66.0098 0.182369 +67.0302 10.641018 +81.0458 1.109626 +83.0615 100 +84.0203 1.352248 +125.0833 6.963857 +126.0422 1.198529 +168.0891 2.54901 + +# SampleName = Octocrylene +# InChI = InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 +# InChIKey = FMJSMJQBSVNSBF-LJQANCHMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.2115 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000001000000000100000000000000000000101000000001100101110100001011011000000001000001101011001110101111111000000000000000000000000000 +57.0699 6.692208 +68.9971 0.202589 +71.0855 5.561947 +77.0385 0.587006 +95.0491 0.276655 +104.0495 1.712741 +105.0335 32.013936 +128.0494 0.182376 +129.0336 0.85946 +147.0441 1.546167 +154.0286 0.143379 +157.0285 1.899451 +165.0701 0.368457 +175.0393 0.37207 +176.0613 0.295915 +177.07 2.03878 +178.0778 0.58912 +179.0856 0.998131 +182.0965 1.586661 +183.0804 0.50932 +195.0806 0.589591 +203.0728 2.227379 +204.081 33.851771 +205.076 1.168933 +206.0965 1.760109 +207.0805 0.970886 +222.0915 1.680122 +232.0758 100 +236.1071 0.201106 +250.0864 9.9379 +264.1026 0.182379 + +# SampleName = 1-Methyl-1,2,3-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 +# InChIKey = HXQHRUJXQJEGER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010000100001010110010000000001101000010001000000100000001110110000100000010000101000101000001010111101000000000000000000000000000 +50.0151 13.68233 +51.023 100 +53.0386 15.195847 +63.023 11.784534 +65.0386 14.996966 +77.0385 9.411447 +89.0385 10.604733 +95.0492 52.427021 +105.0447 22.197128 + +# SampleName = Triclosan +# InChI = InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H +# InChIKey = XEFQLINVKFYRCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01349600000821738 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.9439 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000010000000000011100000010000100011100001010000101001111000000000000000000000000000 +89.0032 100 +160.9565 63.845117 + +# SampleName = FK-506 +# InChI = InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 +# InChIKey = QJJXYPPXXYFBGM-CLAWHKJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04735199991046102 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.4893 +# NumPeaks = 359 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000000100011011010111110011001011100111101111001111011000111111010111111011111111110111000000000000000000000000000 +56.0495 2.630546 +57.0335 0.920242 +57.0699 0.470987 +59.0491 1.275744 +65.0386 1.913369 +67.0542 14.431532 +69.0335 20.363837 +69.0699 6.005776 +70.0652 0.21958 +71.0127 1.635444 +71.0491 5.07794 +73.0283 0.347815 +75.044 0.382791 +77.0384 0.434159 +79.0542 19.556333 +80.0494 0.193865 +81.0335 1.123893 +81.0699 18.532799 +82.0651 2.231425 +83.0491 5.940485 +83.0855 1.161308 +84.0808 100 +85.0284 0.894496 +85.0648 12.903208 +91.0543 20.843746 +93.07 31.933141 +95.0492 15.642942 +95.0856 20.997263 +97.0649 7.73133 +97.1013 0.444501 +99.0441 1.244225 +99.0805 1.92192 +101.0597 0.768021 +103.0541 0.407919 +105.0448 1.329242 +105.0699 26.478831 +107.0491 3.684457 +107.0856 37.281998 +109.0285 60.772281 +109.0649 14.990067 +109.1012 8.18253 +110.0601 7.487517 +111.0442 2.717354 +111.0805 13.821011 +112.0758 0.414804 +113.0598 1.861507 +115.0542 2.10427 +116.0621 0.26286 +117.07 7.511225 +119.049 1.541413 +119.0856 30.745316 +121.0649 11.404488 +121.1012 11.122735 +123.0441 6.89311 +123.0805 8.486108 +123.1169 0.916105 +125.0597 4.718332 +125.0964 2.142519 +127.039 1.063758 +127.0755 0.900763 +128.0622 2.841575 +128.0707 35.896665 +129.0699 10.645944 +130.0864 32.515941 +131.0856 18.680636 +133.0648 3.738603 +133.1013 19.975211 +135.0442 3.465556 +135.0805 11.008824 +135.1169 10.61103 +136.1122 2.460143 +137.0598 5.569301 +137.0963 3.923763 +137.1324 1.219838 +138.0551 0.252673 +139.039 2.66188 +139.0754 1.812855 +139.1117 0.455954 +140.0704 0.420607 +141.0547 0.842079 +141.0698 2.604615 +141.0909 0.756599 +142.0778 3.386404 +143.0856 28.900695 +144.0934 1.82579 +145.0651 2.47922 +145.1013 27.032551 +146.0727 0.24014 +147.0805 12.44392 +147.1169 10.567441 +148.0882 0.401406 +148.1121 0.211677 +149.0598 5.185152 +149.0962 7.94631 +149.1325 1.277411 +150.0914 0.790957 +151.0391 1.54876 +151.0754 2.907391 +151.1118 2.670832 +152.1071 16.565469 +153.0547 5.284215 +153.0698 1.347672 +153.0913 0.804355 +154.0778 0.465863 +155.0339 0.899868 +155.0856 5.645489 +156.0656 0.794662 +156.0935 7.987399 +157.0648 2.114334 +157.1013 19.909735 +158.0728 0.230971 +158.1093 1.480815 +159.0805 5.256431 +159.1169 17.198402 +160.0883 0.81269 +160.1248 0.470617 +161.0962 11.784871 +161.1325 16.6407 +163.0755 3.183926 +163.1118 8.901004 +163.1481 1.070364 +164.107 1.329057 +165.0548 2.483079 +165.0699 1.505233 +165.0913 1.622756 +165.1273 0.485373 +166.0779 0.304875 +167.0703 1.214528 +167.0855 1.805693 +168.0933 2.313602 +168.1013 0.674114 +168.1382 0.4959 +169.0493 0.984483 +169.1012 9.120893 +170.1091 2.339903 +171.0805 4.14538 +171.1169 36.241702 +172.0881 0.932065 +172.1249 0.895145 +173.0962 7.140412 +173.1326 10.088088 +174.1038 0.423169 +175.0755 7.743771 +175.1119 5.807743 +175.1481 2.836698 +176.107 0.322532 +177.0546 0.363065 +177.0912 3.068256 +177.1275 2.315948 +178.0781 0.261378 +178.0865 0.430609 +179.0701 0.963275 +179.0856 1.644612 +179.1067 1.5445 +179.1429 0.312932 +180.0935 1.561325 +180.1018 10.914547 +181.0857 0.319878 +181.1013 4.205886 +181.1217 0.285858 +182.109 1.768649 +182.1172 0.384829 +183.0651 0.94676 +183.0805 1.522582 +183.1169 12.262897 +184.0886 0.493152 +184.125 1.08725 +185.0962 4.356996 +185.1326 16.375987 +186.1037 1.08123 +186.1401 0.444871 +187.06 0.819883 +187.0753 1.314208 +187.1119 6.555575 +187.1483 5.569147 +188.1194 0.440055 +189.091 5.479129 +189.1275 13.926804 +190.1225 0.326052 +191.0703 0.843807 +191.1068 1.258549 +191.1433 0.799323 +192.094 1.322173 +192.1019 23.065323 +193.0859 0.883229 +193.1013 3.806826 +194.1088 1.350419 +195.0658 0.624721 +195.117 10.818417 +196.088 0.832324 +196.0967 0.271288 +196.1246 1.56401 +196.1333 2.291962 +197.0807 0.871436 +197.0961 2.348269 +197.1326 7.645943 +198.1041 1.387803 +199.0755 0.808183 +199.112 5.041111 +199.1482 5.558898 +200.1195 0.47284 +201.0912 1.795136 +201.1275 7.272783 +201.1638 1.036067 +203.1067 1.619855 +203.1433 9.862334 +204.102 0.311326 +205.0858 0.815962 +205.1011 1.175385 +205.1223 1.088423 +205.1587 0.429096 +206.1089 1.065332 +206.1177 2.662991 +207.1013 0.42817 +207.1169 4.901516 +207.138 1.25929 +208.0886 0.410667 +208.0971 6.357203 +208.125 2.346293 +209.0962 1.804798 +209.1326 5.098592 +210.1039 0.785 +210.1126 3.407736 +210.1405 0.776109 +211.112 6.110333 +211.1482 3.912927 +212.1196 1.385889 +213.091 1.33131 +213.1276 9.343374 +213.1636 1.563763 +214.1356 0.946544 +215.1069 2.179501 +215.1432 4.190204 +217.0859 0.394275 +217.101 0.375444 +217.1225 1.166618 +217.1588 2.108407 +218.1087 0.809881 +218.1177 0.813061 +218.1667 0.769287 +219.1015 0.329015 +219.1173 2.03722 +219.1378 0.452496 +220.097 9.336552 +220.1249 0.776942 +221.0963 0.460677 +221.1325 3.444718 +221.1539 2.327709 +222.1033 0.324168 +222.1125 0.842356 +222.1406 1.745558 +223.1119 3.350163 +223.148 3.18936 +224.1191 0.744683 +224.1283 1.019737 +225.0906 0.433202 +225.1275 3.48877 +225.1641 1.539777 +226.1082 0.275826 +226.1354 1.0039 +227.107 1.575062 +227.1432 2.775174 +227.1795 2.661478 +228.1502 0.22739 +229.1224 2.913596 +229.1589 1.370083 +231.1166 0.379673 +231.138 1.851721 +232.1244 1.111483 +232.1341 0.712084 +233.1166 0.240819 +233.1324 1.128678 +233.1534 0.273819 +234.1128 6.73916 +234.1401 1.794642 +235.1116 1.007389 +235.1484 1.573333 +236.092 0.735885 +236.1284 0.81019 +237.0912 0.331392 +237.1274 1.566819 +237.1638 4.14893 +238.1075 0.936542 +239.1069 1.725616 +239.1435 2.646846 +239.1793 1.051904 +240.1508 0.425824 +241.1225 1.838015 +241.1591 2.205401 +243.1378 1.427872 +243.1741 0.493276 +245.097 0.277215 +245.1321 0.873505 +245.1537 0.436968 +246.1124 0.260329 +247.1481 2.241118 +248.1282 0.880913 +249.1273 1.304144 +249.1639 2.554822 +250.1069 0.231434 +250.1349 0.822507 +251.1067 0.868318 +251.1433 2.016352 +251.179 0.802935 +252.1139 0.330682 +253.1219 0.376463 +253.1585 0.965868 +254.1021 0.410482 +255.1379 0.346827 +255.1744 3.857268 +257.117 1.140254 +257.1313 0.318704 +257.1531 0.267059 +257.1901 0.234984 +259.1478 0.338523 +259.1698 0.305554 +261.1643 1.233915 +262.1072 0.475525 +263.1432 0.489016 +263.1796 1.051101 +265.159 4.963411 +265.1948 0.328429 +266.1028 1.735371 +267.1381 0.785957 +267.1746 2.496045 +269.1532 0.787654 +269.1895 0.217759 +273.1635 0.419804 +275.1422 0.427831 +277.1227 0.25931 +277.1584 0.291693 +278.102 0.377018 +279.1739 0.336702 +281.1899 1.14081 +283.1698 3.973155 +285.1846 0.892706 +286.1436 0.27953 +289.1573 0.297929 +289.1947 0.436598 +291.1737 0.816611 +293.1542 2.538337 +293.1894 0.403412 +295.168 0.331608 +297.1846 0.407487 +299.2001 1.148589 +304.1189 0.410852 +304.1544 0.256223 +306.1326 0.270732 +307.2054 0.309258 +309.1843 0.932374 +311.1641 2.59023 +313.2153 0.249679 +315.1948 0.388008 +319.1686 0.369733 +327.1958 0.959355 +329.1749 0.416409 +332.1491 0.477871 +337.1795 0.465739 +355.1904 0.232113 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001879999985021641 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1659 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +55.0543 0.72306 +57.0448 0.10046 +71.0604 18.777091 +72.0444 0.502915 +83.024 0.747356 +83.0855 1.40954 +85.076 13.022757 +101.0346 1.335105 +114.0663 1.463377 +128.0819 0.489731 +171.0876 100 +253.1659 0.418461 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 2.963553 +65.0385 2.061123 +68.0494 0.14865 +85.076 3.504137 +91.0542 100 +177.1386 0.535593 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +65.0385 0.576528 +90.0338 0.563688 +92.0495 2.853002 +105.0447 2.371616 +107.0603 0.202746 +117.0448 0.230079 +132.0556 17.853484 +133.0394 0.128329 +133.0634 1.962771 +135.0553 2.707243 +159.0425 0.162006 +160.0505 100 + +# SampleName = Dichlofluanid +# InChI = InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = WURGXGVFSMYFCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020828000003803027 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.9696 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000000000100101100000100100110010001000010100001100000001100110000100001000010100000100111100000101000111000001011111111000000000000000000000000000 +77.0382 0.465416 +92.0163 0.228121 +95.0491 0.592259 +96.0028 0.38132 +98.9842 0.490837 +110.0166 0.268614 +120.0808 0.164605 +121.0887 0.757311 +122.006 0.323115 +123.0137 100 +125.9871 0.603897 +143.9797 0.102026 +153.0043 0.392337 +188.981 0.522357 +223.9498 2.677499 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803200002356789 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0599 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +140.0271 100 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.0651 32.492541 +79.0542 2.383348 +82.0653 1.728505 +84.0443 12.627121 +86.0964 11.769766 +91.0541 7.15871 +93.0697 10.192567 +95.0604 2.507787 +97.076 3.294292 +98.0598 4.275437 +99.0916 3.010963 +103.0541 29.296327 +105.0697 35.653294 +107.0854 48.181036 +112.0868 17.111137 +113.0714 2.646816 +114.1024 5.019692 +115.0542 4.626656 +115.0865 12.613471 +117.0698 19.200033 +127.0864 72.099953 +130.0496 2.802528 +130.0975 2.630927 +133.1011 2.358142 +135.0803 100 +135.1166 33.620515 +138.0546 4.028508 +140.0815 7.038532 +141.0658 10.53028 +149.0709 2.472832 +153.1021 2.516093 +155.081 11.821477 +157.1079 7.142604 +167.0816 9.851821 +174.1342 4.464444 +182.1028 3.617344 +195.0766 4.957291 +200.114 6.920014 +201.0982 3.147608 +213.0867 16.675923 +239.0667 4.592061 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +50.0151 2.127751 +51.0229 2.237767 +52.0182 0.373061 +52.0308 0.45611 +53.0022 1.37916 +53.0386 1.717924 +53.9975 0.347752 +54.0339 0.279263 +55.0178 0.132317 +61.0073 0.120779 +62.0151 0.481448 +63.023 13.975589 +64.0182 7.595416 +64.0307 0.582147 +65.0386 100 +66.0338 0.375919 +67.9893 0.381903 +68.0494 0.120816 +69.0083 0.137841 +76.0181 0.117978 +77.0259 0.727158 +77.0385 0.107829 +78.0338 17.757666 +79.0416 4.806636 +80.0495 4.292304 +81.0335 3.278519 +90.0339 58.223657 +91.0417 2.778919 +92.0495 18.269574 +93.0573 0.643386 +95.0366 0.616859 +95.049 0.114039 +96.0444 4.306357 +97.0523 0.47788 +104.0369 0.913017 +105.0448 74.461982 +106.0287 1.108442 +106.0526 3.830055 +107.0605 0.134725 +108.0445 0.662469 +116.037 0.342421 +117.0447 1.453741 +118.0525 2.226422 +131.0478 0.66033 +132.0557 14.024852 +133.0396 0.41941 +133.0635 1.602425 +134.0714 0.104835 +135.0553 4.946966 +159.0427 0.475218 +160.0506 3.700667 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +50.0151 0.441754 +51.0229 0.254589 +52.018 0.109578 +53.0022 0.244648 +53.0386 0.470879 +62.015 0.107187 +63.023 4.168791 +64.0182 1.763262 +65.0386 67.685196 +66.0338 0.109778 +78.0338 5.300928 +79.0416 2.601704 +80.0494 3.021852 +81.0335 2.861411 +90.0339 53.583422 +91.0416 0.997658 +92.0495 43.362499 +93.0575 0.500133 +95.0365 0.288783 +95.0493 0.103227 +96.0444 1.282193 +97.0521 0.222778 +104.037 0.376759 +105.0448 100 +106.0287 1.611891 +106.0526 5.798251 +107.0604 1.074362 +108.0444 0.621643 +110.0601 0.398831 +117.0448 4.050244 +118.0525 2.186648 +119.0365 0.254943 +131.0478 0.831059 +132.0557 74.911263 +133.0397 1.350017 +133.0635 6.910175 +134.0711 0.409979 +135.0553 20.100167 +159.0428 0.953484 +160.0506 41.489454 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +65.0383 0.109887 +92.0495 0.269308 +105.0447 0.178923 +132.0557 3.200675 +133.0634 0.674633 +135.0553 0.399505 +160.0505 100 +192.0768 0.881222 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +86.9993 0.212141 +90.0336 0.220626 +92.0495 0.57815 +93.0573 42.964874 +98.9996 2.40282 +125.0025 0.509885 +126.0104 16.716857 +127.0182 100 +128.0261 8.305607 +132.9607 1.856366 +139.0058 1.170836 +154.0052 0.303455 +159.9715 8.970568 +161.9872 4.794108 +172.9665 0.904574 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009035999994466692 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0852 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +57.0697 0.884869 +84.0807 0.144928 +130.0433 0.30991 +144.0226 0.169059 +172.0902 3.812882 +185.0618 0.150992 +200.085 100 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0494 4.461523 +63.0228 0.139089 +72.9838 0.155605 +90.0338 2.87798 +91.0417 0.300183 +98.9995 1.094932 +126.0104 100 +144.021 1.433916 +146.0712 0.128268 +155.0368 0.106683 +181.0528 0.300929 +187.098 0.358656 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0572 27.607339 +126.0104 15.116814 +127.0182 87.727874 +128.026 90.32189 +154.0053 9.064708 +159.9714 9.098589 +161.987 100 +187.9663 5.664522 + +# SampleName = N-(2,4-dimethylphenyl)formamide +# InChI = InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) +# InChIKey = JOFDPSBOUCXJCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03997199999616896 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0913 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010100001010000001000000101000100001000011000001110111111000000000000000000000000000 +50.0151 12.521275 +51.023 17.165441 +52.0308 0.273658 +53.0386 12.604401 +54.0338 1.379194 +55.0179 0.440293 +55.0542 0.418469 +56.0496 0.106805 +63.0229 5.550814 +64.0308 1.409795 +65.0386 6.480671 +66.0338 0.505584 +66.0464 2.177716 +67.0417 3.936253 +67.0542 0.629873 +67.9893 0.139324 +68.0495 0.348486 +75.0229 0.661716 +77.0386 26.341895 +78.0338 1.560112 +78.0465 2.047254 +79.0542 35.996657 +80.0494 7.012799 +80.062 0.370822 +81.0335 1.603558 +81.0573 0.162442 +89.0386 20.481074 +90.0465 3.62286 +91.0543 2.98168 +92.0495 0.784191 +93.0573 0.152186 +94.0414 0.725466 +95.0492 42.319972 +96.0444 1.798026 +102.0464 0.424003 +103.0543 2.362866 +104.0494 0.494531 +105.0448 23.312679 +106.0652 100 +107.0491 2.335154 +107.073 2.095377 +108.0569 0.111288 +109.065 0.107479 +117.0572 0.362626 +118.0652 0.103511 +120.0808 0.350768 + +# SampleName = N-(2,4-dimethylphenyl)formamide +# InChI = InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) +# InChIKey = JOFDPSBOUCXJCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03997199999616896 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0913 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010100001010000001000000101000100001000011000001110111111000000000000000000000000000 +50.0151 0.898355 +51.0229 0.649283 +53.0386 3.516 +55.0178 0.217707 +55.0543 0.459899 +63.0229 0.161162 +65.0386 1.438289 +66.0464 0.528957 +67.0416 0.133941 +67.0542 1.039553 +77.0386 10.059619 +78.0337 0.116704 +78.0465 0.26185 +79.0542 19.976753 +80.0494 0.949349 +80.062 0.747669 +81.0335 0.477234 +81.0573 0.188255 +89.0386 1.969891 +90.0465 3.141235 +91.0543 1.73066 +92.0495 0.297701 +93.07 0.276438 +94.0415 0.17095 +94.0652 0.128159 +95.0492 14.8601 +96.0444 0.192906 +102.0466 0.258576 +103.0543 8.718539 +104.0621 0.356046 +105.0448 7.008012 +105.07 5.275932 +106.0652 100 +107.0729 37.387717 +108.057 2.000907 +117.0573 5.124842 +120.0808 0.635651 +121.0647 0.290269 +123.0804 0.25726 +130.0654 0.260663 + +# SampleName = Norfluoxetine +# InChI = InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 +# InChIKey = WIQRCHMSJFFONW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025208000010934484 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1257 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000100100010110001110000100010011100001010001000011101101111011110011111000000000000000000000000000 +77.0385 23.252648 +79.0542 98.661822 +91.0542 100 +95.0491 40.722114 +105.0699 54.012591 +115.0543 41.013353 + +# SampleName = Norfluoxetine +# InChI = InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 +# InChIKey = WIQRCHMSJFFONW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025208000010934484 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1257 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000100100010110001110000100010011100001010001000011101101111011110011111000000000000000000000000000 +50.0151 34.343496 +51.023 72.215006 +63.0229 17.816503 +65.0386 96.999919 +74.0151 40.941124 +75.004 15.801339 +75.023 98.757691 +77.0385 9.380485 +89.0386 12.352718 +91.0543 100 +95.0493 19.735568 +115.0543 59.139528 +152.0622 15.401555 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +50.0151 1.430119 +51.0229 3.162764 +53.0386 9.569597 +55.0179 2.367941 +56.0495 43.552013 +57.0335 1.215597 +58.0651 0.716077 +62.0151 0.81208 +63.0229 13.499228 +65.0386 21.553839 +66.0464 0.846326 +67.0416 0.875246 +67.0542 1.089108 +74.06 12.674403 +77.0385 16.142168 +78.0339 0.685207 +78.0464 2.206378 +79.0542 37.541064 +80.0494 1.142938 +81.0335 1.576511 +89.0386 100 +90.0338 0.263854 +90.0464 1.991596 +91.0543 90.64626 +92.0495 0.191969 +92.0621 0.637652 +93.0572 0.583015 +93.07 2.564673 +94.0414 0.701778 +94.0652 1.73443 +95.0492 40.071963 +96.0445 1.564178 +102.0464 1.039428 +103.0542 7.744637 +104.0495 0.648214 +104.0621 0.856051 +105.0448 20.359581 +105.0699 7.174233 +106.0652 6.830514 +107.0492 95.19668 +115.0543 61.787649 +116.0495 5.55794 +116.0621 4.598892 +117.0334 1.718476 +117.0573 4.192618 +117.0699 6.304909 +118.0414 0.209244 +119.0491 1.373024 +121.0649 0.60689 +126.0465 0.643665 +127.0542 1.400273 +128.0621 0.32839 +131.0492 2.081747 +133.0649 2.551955 +134.06 1.734549 +135.0552 1.276263 +137.0594 0.156964 +144.057 4.591356 +145.0648 7.771047 +155.0604 2.303962 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 32.633282 +57.0335 0.128107 +74.06 100 +77.0383 0.126612 +91.0542 0.881272 +93.0699 1.18353 +105.0699 0.559636 +106.0652 0.300275 +107.0491 3.052102 +115.0542 0.142267 +117.0699 1.601204 +119.0492 3.268679 +119.0855 0.236238 +121.0648 6.558187 +122.06 1.034645 +131.0491 0.434398 +133.0648 26.685163 +134.06 0.66683 +136.0756 0.493993 +137.0597 0.135523 +144.0808 0.30676 +145.0648 86.986678 +147.044 5.488054 +147.0804 0.461628 +152.0706 2.400145 +161.0597 1.784254 +162.0661 1.294478 +162.0914 10.935293 +163.0753 2.17843 +164.0706 11.275554 +173.0598 12.453166 +178.0863 33.811328 +180.1019 7.968767 +182.0812 3.378763 +190.0863 38.37034 +208.0969 21.364218 +225.1234 10.844446 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.065 5.396401 +86.0964 8.49906 +107.0854 8.046513 +112.0868 7.85554 +127.0864 9.14179 +135.0802 36.05961 +135.1166 12.843434 +155.0811 8.724297 +156.1246 6.587065 +157.1084 10.352499 +163.1112 20.315746 +174.1349 21.235356 +195.0763 3.236063 +196.1004 3.512055 +213.0866 31.325688 +218.1522 2.745598 +237.1623 3.198441 +240.1437 3.205354 +241.1296 6.123854 +244.1283 6.734886 +246.1486 5.468287 +258.1847 10.527475 +265.1569 5.192691 +268.1666 7.385219 +269.1248 12.523797 +285.1668 18.968769 +286.1508 17.219012 +292.1531 3.539407 +347.1956 9.117992 +375.1909 40.969397 +446.2279 11.61031 +571.3604 4.888655 +910.5023 3.91681 +967.5601 9.849987 +995.5555 100 + +# SampleName = Norfluoxetine +# InChI = InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 +# InChIKey = WIQRCHMSJFFONW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025208000010934484 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1257 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000100100010110001110000100010011100001010001000011101101111011110011111000000000000000000000000000 +79.0542 14.158632 +91.0543 8.230391 +105.07 100 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0494 1.127543 +74.06 7.162921 +145.0648 1.001458 +152.0707 0.181784 +162.0914 1.583516 +163.0755 0.105721 +164.0707 0.303369 +173.06 0.388304 +178.0863 2.601915 +180.1019 7.14519 +190.0863 12.063647 +207.1131 0.379941 +208.0969 12.251158 +225.1234 100 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +67.0543 0.283833 +69.0699 0.607806 +79.0543 0.870375 +81.0699 1.094165 +91.0542 0.717826 +93.0699 0.47959 +107.0856 1.075386 +109.0647 0.196175 +121.0649 22.551501 +132.0571 0.363458 +135.0805 1.116187 +147.0805 10.878209 +152.1435 0.315764 +158.0729 0.226023 +159.0805 3.015509 +161.0962 0.285489 +163.0992 0.287101 +173.0961 4.08292 +177.1149 0.581263 +178.123 0.587652 +183.1168 0.247884 +187.1121 0.220984 +215.1432 4.87683 +260.2006 0.885093 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001879999985021641 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1659 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +55.0542 0.10885 +71.0603 1.530893 +83.0855 0.367467 +85.076 1.509874 +114.0663 0.104611 +171.0876 100 +253.166 12.512524 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03696400005992473 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1695 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +53.0385 0.962403 +54.0337 0.267081 +55.0542 1.116211 +57.0698 0.387866 +60.9839 0.118889 +67.0416 0.342037 +67.0542 0.543975 +77.0384 1.345274 +79.0542 4.255345 +80.0494 6.232404 +81.0697 0.673082 +83.0855 0.670282 +84.0807 0.358057 +87.9947 0.503269 +91.0542 0.260122 +93.0573 0.1296 +95.0491 2.670099 +96.0443 0.287044 +102.0105 1.433942 +104.0494 0.690463 +105.0447 1.520869 +107.0605 0.102572 +108.0807 2.395325 +115.0057 0.494638 +115.0542 0.488441 +116.0494 0.265682 +117.0574 0.476561 +122.0601 0.447383 +128.0494 0.276958 +129.0213 2.840265 +129.0446 3.081236 +130.0399 0.219036 +135.0916 3.02669 +139.0541 0.584096 +140.0494 3.232392 +141.0698 0.26295 +142.0292 13.754224 +144.0575 1.325022 +145.0645 0.145525 +151.0541 1.727468 +151.0868 0.332152 +152.062 10.86067 +153.0698 17.830798 +154.0651 1.045619 +155.0604 0.556233 +155.0851 0.497209 +163.0541 3.248463 +164.0495 0.359208 +164.0621 0.116457 +165.0699 10.900412 +166.0652 1.873506 +166.0776 2.095251 +167.0729 5.799389 +168.057 0.232462 +168.0682 0.842133 +169.0647 4.678344 +170.0599 0.146188 +171.0683 14.705979 +177.0573 1.83276 +178.0651 9.938288 +178.0773 4.20828 +179.061 2.986712 +179.0729 19.070892 +180.0807 100 +181.0759 1.611697 +181.0885 0.375739 +182.0599 0.844436 +183.0675 0.549762 +189.0573 0.450255 +190.0651 31.623519 +191.0608 0.434554 +191.0728 3.727047 +192.0681 28.209054 +192.0807 16.716393 +194.0599 5.916634 +195.0919 0.452213 +196.0756 13.079462 +204.0557 0.216343 +204.0673 0.102444 +204.0808 0.494261 +205.0761 56.797716 +206.0838 71.080674 +207.0916 70.607784 +208.0756 6.395546 +211.0626 0.794385 +214.065 5.889049 +215.0604 0.676421 +215.0729 0.382254 +216.0807 2.683566 +217.077 0.219289 +217.0884 0.415155 +218.0838 0.618778 +218.095 0.132839 +219.0917 0.760751 +229.0756 0.372053 +231.0916 1.416231 +232.0991 0.40911 +233.1071 0.231074 +239.0601 0.116382 +240.0678 0.490409 +241.076 5.48179 +242.0838 2.03675 +243.08 0.168072 +243.0916 1.978758 +244.0994 0.30343 +252.0572 0.277342 +254.0606 0.79837 +256.0868 0.253039 +257.0948 0.57105 +258.1025 2.842044 +259.0865 3.069729 +267.0795 0.128936 +280.0866 0.644307 +281.0948 2.816673 +282.1025 0.636982 +294.1025 0.397172 +295.063 0.143211 +295.1104 0.138101 +297.1134 0.459779 +298.1216 0.7334 +299.1282 0.112321 +311.1295 0.282485 +324.1501 0.1098 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000000048254 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0877 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +50.0151 2.593896 +51.0229 1.779873 +53.0386 2.643616 +63.0227 0.372223 +65.0022 0.110289 +65.0385 0.111303 +74.015 0.258505 +75.0228 1.541536 +76.018 0.196043 +77.0385 6.625974 +81.0334 0.340569 +88.0181 0.122243 +89.0384 0.756986 +91.0541 0.213819 +95.0491 9.013289 +98.0149 0.232815 +99.0229 1.240799 +101.0385 0.381708 +102.0337 0.401269 +102.0464 0.225685 +103.0542 0.418896 +105.0447 5.345498 +113.0385 1.345354 +114.0464 0.293199 +115.0542 2.375541 +116.0493 0.264761 +119.049 0.36453 +123.0229 0.255464 +125.0385 8.858627 +126.0464 1.305856 +127.0414 0.26628 +127.0541 3.102533 +128.0494 0.307371 +128.0619 0.249683 +129.0446 1.028707 +130.0399 0.366455 +137.0382 0.10229 +138.0463 0.578802 +139.0542 5.256476 +140.0494 4.166117 +141.0698 0.219121 +143.0491 1.005878 +145.0647 2.071342 +149.0385 3.261364 +150.0464 70.961087 +151.0542 41.770311 +152.0494 2.448391 +152.062 12.870085 +153.0446 0.667026 +153.0571 0.381338 +153.0699 0.611763 +155.0496 1.026204 +155.0602 4.207052 +163.054 0.493269 +164.0495 2.373806 +164.0619 0.292091 +165.0449 0.202615 +165.0573 0.505484 +165.07 0.659586 +166.0652 0.672316 +167.0491 1.223303 +167.0729 0.207516 +168.0568 0.992173 +169.0647 100 +170.0599 5.13561 +175.0416 1.575363 +176.0493 1.200929 +177.0572 87.284243 +178.065 3.010248 +179.0603 38.121246 +180.0557 1.692319 +180.0806 0.578019 +183.0803 1.068615 +185.0597 0.89542 +191.0603 1.354655 +192.068 0.820729 +194.06 4.075127 +196.0757 0.298418 +204.0556 3.88648 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0151 2.074772 +51.0229 2.237045 +53.0386 17.673917 +54.0338 0.626167 +55.0179 1.137534 +56.0495 0.151265 +63.0229 0.603775 +65.0386 2.597401 +66.0338 0.771809 +66.0464 4.054822 +67.0416 3.564426 +77.0385 45.465036 +78.0338 3.553576 +78.0464 1.743737 +79.0542 100 +80.0494 5.537028 +81.0335 2.020767 +89.0386 2.397759 +90.0338 0.356037 +91.0417 1.716685 +94.0413 0.921457 +95.0491 69.402251 +96.0444 3.962269 +104.0496 0.99501 +105.0448 37.107529 +106.0651 22.474986 +134.0713 50.131911 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +102.035 0.876799 +103.0428 3.591879 +104.0506 2.326056 +120.0455 0.547004 +132.0568 100 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0036 83.56102 +51.024 2.780412 +52.0192 3.094684 +63.0115 4.383315 +63.024 4.046366 +64.0193 14.771308 +78.0349 2.412847 +88.0193 47.374365 +89.0271 29.641493 +102.035 18.35722 +103.0428 100 +104.0507 24.951753 +120.0457 3.840767 +132.0568 82.728149 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011035999989417178 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.1549 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +50.0035 2.027122 +64.0192 0.58874 +65.0145 1.470756 +65.9985 0.687625 +91.0301 1.651852 +93.0345 2.005932 +113.999 24.858078 +127.0068 100 +141.9936 0.475352 +145.9891 0.420388 +155.0019 0.657359 +157.0538 2.348859 +165.0705 2.535762 +190.0668 0.411655 +215.0614 2.349731 +228.0692 0.873456 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011035999989417178 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.1549 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +100.9912 0.435449 +121.0773 0.28615 +127.0068 98.042441 +155.0382 26.952156 +156.046 25.616307 +157.0537 71.170168 +165.0709 1.462408 +168.0459 0.533076 +169.054 1.211385 +177.0707 0.369849 +178.0784 0.537178 +179.0866 100 +180.058 0.868181 +184.0405 0.136024 +185.0487 1.949733 +187.0643 61.878277 +188.0357 5.000839 +193.0657 4.801162 +194.0737 0.18428 +195.0814 22.755048 +207.0924 0.636872 +216.0819 0.459506 +230.0977 0.13701 +242.0847 0.463725 +256.1009 0.11311 +259.1369 1.021653 +270.1159 1.509637 +272.1443 9.033992 +277.0537 0.186789 +278.0616 0.339126 +284.1318 0.121189 +291.0693 3.213575 +292.0772 2.018006 +297.1405 0.122791 +299.1551 6.831835 +320.1083 4.517161 +333.116 0.832875 +334.1237 0.317872 +335.132 23.103167 +363.1381 7.129901 +393.1491 0.827559 +421.1548 24.796093 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042963999987932766 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0707 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +57.9755 0.246956 +68.0015 0.172051 +198.0705 100 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0036 1.671761 +64.0193 0.504369 +78.0349 0.115966 +88.0196 0.102723 +89.0272 0.988794 +102.0349 7.361996 +103.0428 35.670924 +104.0506 12.74521 +120.0455 3.359802 +132.0568 100 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011035999989417178 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.1549 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +50.0035 0.345731 +64.0193 0.114455 +65.0145 0.538302 +65.9985 0.152474 +91.0301 0.87034 +93.0345 0.520365 +100.9912 0.202023 +113.999 29.466643 +115.0067 0.208095 +117.0461 0.103858 +127.0069 100 +140.0145 0.748151 +141.0225 0.158611 +141.0707 0.147952 +141.9938 1.409114 +145.9887 1.002772 +155.0017 1.065949 +155.0384 0.159813 +157.0538 13.28484 +164.063 0.158546 +165.071 1.629037 +178.0787 1.080199 +179.0865 2.322806 +185.0491 0.455529 +187.0644 0.897779 +192.0582 0.143027 +193.0657 1.427617 +204.0819 0.108918 +215.0614 0.716081 +216.0819 0.462392 +228.0696 0.437786 +229.0776 0.363834 +230.0977 0.115849 +242.0724 0.133276 +254.0851 0.134464 +255.0929 0.171392 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +50.0151 0.365808 +51.0228 0.814039 +53.0386 3.701792 +55.0179 2.037797 +56.0495 99.677816 +57.0335 2.194113 +58.0651 1.213893 +63.0229 1.613311 +65.0386 5.110071 +67.0417 0.189115 +67.0543 0.222803 +74.06 63.010702 +77.0386 7.163992 +79.0542 42.302058 +80.0495 1.398822 +81.0336 0.721712 +89.0386 65.929882 +90.0463 0.19755 +91.0543 93.284235 +92.0495 0.399939 +92.0619 0.187335 +93.0699 14.860961 +94.0652 3.669798 +95.0492 15.862899 +96.0444 0.858314 +102.0466 0.203329 +103.0543 12.580642 +104.0495 0.241512 +104.062 1.389588 +105.0336 2.31103 +105.0448 8.164772 +105.0699 41.650541 +106.0652 26.29435 +107.0492 100 +108.081 0.263053 +109.0648 0.279083 +115.0543 66.835313 +116.0495 11.512426 +116.0621 3.508856 +117.0335 8.558953 +117.0573 4.723506 +117.0699 40.556308 +118.0412 0.311721 +119.0492 13.781935 +120.057 0.347757 +121.0648 8.155555 +122.06 1.874225 +127.0542 2.418974 +128.0621 0.359118 +131.0492 3.389336 +132.057 0.319989 +133.0648 54.928316 +134.06 15.847156 +135.0441 2.197101 +135.0552 1.154273 +136.0755 0.368674 +137.0598 1.034536 +143.0731 0.269598 +144.057 5.901638 +144.0808 0.886387 +145.0649 87.620541 +147.044 2.274867 +152.0704 0.451366 +155.0604 6.212979 +162.0661 2.448419 +162.0918 0.251832 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042963999987932766 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0707 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +56.0016 1.716207 +57.9757 100 +59.9914 1.346267 +68.0016 17.376408 +69.0095 0.308182 +70.9836 1.353896 +71.9788 14.699294 +81.0346 1.918457 +87.0022 1.537149 +94.0047 15.103101 +97.0658 9.980433 +125.9768 0.188059 +136.0515 7.748607 +152.0832 0.186499 +168.0237 3.668902 +182.0392 2.109973 +183.0472 1.040752 +198.0706 5.962902 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +53.0022 0.28582 +60.0557 0.669952 +68.0243 3.114649 +69.0083 13.897121 +85.0509 7.501634 +86.0349 100 +110.0462 1.132357 +111.0301 0.459644 +111.0552 0.107456 +128.0567 29.228611 +170.1038 0.587072 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +66.0098 2.627188 +67.0302 100 +81.0459 7.638281 +83.0615 65.340315 +84.0204 0.285121 +126.0423 0.150258 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +53.0022 0.703007 +53.9975 0.224485 +60.0556 1.001602 +68.0243 14.110913 +69.0083 71.204868 +85.0509 6.70895 +86.0349 100 +110.0462 0.988788 +111.0302 0.360832 +128.0567 4.581922 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +83.0615 17.974509 +125.0833 10.251038 +168.0892 13.549484 +210.1361 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +73.0648 0.117108 +89.0384 0.589416 +90.0463 0.127851 +98.9995 0.256826 +100.0757 0.140802 +125.0152 100 +128.0704 0.248518 +240.0785 0.898039 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011035999989417178 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.1549 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +93.0345 0.276448 +100.9911 0.221827 +113.999 13.757734 +127.0068 100 +140.0146 1.133341 +141.9937 0.624489 +145.9888 0.392991 +155.0018 0.901495 +155.0382 1.51219 +157.0538 39.883908 +164.0632 0.12901 +165.0708 1.268489 +169.0534 0.401747 +177.071 0.553604 +178.0788 1.322519 +179.0866 17.803242 +180.0582 0.729569 +185.0487 1.266233 +187.0643 8.918366 +192.0577 0.119693 +193.0658 3.669028 +195.0815 1.644826 +215.0613 0.26781 +216.0815 0.633805 +229.0771 0.37006 +229.0894 0.384148 +230.0976 0.450787 +241.0774 0.612618 +255.0926 0.753221 +256.1 0.11985 +269.1085 0.120927 +272.1443 0.691081 +277.0537 0.854707 +291.0695 2.348415 +297.1396 0.110809 +320.1076 0.102482 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011035999989417178 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.1549 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +155.0381 0.901752 +156.046 1.027503 +179.0865 1.850138 +187.0641 1.856107 +188.0359 0.110144 +195.0813 0.449825 +272.1447 0.266998 +299.155 0.285673 +320.1086 0.110454 +335.1319 3.326324 +363.1382 0.984792 +393.1487 1.375847 +421.1548 100 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013835999993716541 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1506 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +53.0022 0.168491 +60.0557 0.49496 +68.0243 1.487157 +69.0083 7.143071 +85.0509 7.112563 +86.0349 100 +110.0462 0.936921 +111.0301 0.499123 +111.0554 0.370096 +127.0979 0.164387 +128.0567 80.309663 +170.1037 6.337261 +212.1507 0.544404 + +# SampleName = Propazine-2-hydroxy +# InChI = InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) +# InChIKey = RUOTUMSRCIMLJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034164000027203656 +# MSLevel = MS2 +# IonizedPrecursorMass = 210.136 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +67.0302 1.067102 +81.0458 0.196717 +83.0615 100 +84.0203 0.701643 +125.0833 31.853917 +126.0421 0.942595 +168.0892 36.966714 +194.1048 0.369941 +210.1362 36.699712 + +# SampleName = Metribuzin-desamino +# InChI = InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) +# InChIKey = MIWRSUQXSCLDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0852 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000010000111000000010010111000000100011110110000000100010110001001100101100000000010101111000011000001100111111000000000000000000000000000 +52.0182 0.551492 +53.0022 13.530815 +53.0386 4.833679 +53.9975 3.964637 +54.0338 16.933087 +55.029 1.718615 +55.0542 2.521242 +56.0495 6.991833 +57.0699 41.969042 +58.065 0.585898 +58.9824 7.791838 +58.9949 0.644672 +59.9664 4.0701 +59.9902 14.915501 +61.0107 2.623502 +62.0059 46.705173 +65.0386 0.537188 +66.0338 1.991779 +67.0291 0.791797 +67.0417 12.486823 +67.9892 4.350706 +68.0243 9.179087 +68.0495 55.386758 +69.0083 8.102339 +69.0447 8.782697 +69.0573 2.555871 +70.04 4.902457 +70.065 0.687203 +71.9902 2.509161 +72.998 0.492974 +73.9933 43.100673 +74.0059 96.099445 +75.0011 2.829905 +78.0086 0.573807 +80.0494 1.079787 +81.0447 2.06137 +82.0525 3.508813 +82.065 0.762367 +83.0603 39.228629 +84.0682 12.148566 +84.9855 2.564976 +85.9695 2.39306 +89.0168 46.082036 +94.04 0.501236 +98.0056 1.0911 +100.0216 0.763713 +101.0042 100 +108.0555 4.394383 +110.0713 2.360224 +112.0216 4.065076 +114.0121 2.192863 +115.0199 1.904258 +116.0277 3.658612 +126.0124 1.42962 +127.0199 16.346101 +132.0226 0.785199 +140.0276 6.161829 +141.0355 31.69014 +142.0434 29.082551 +146.0385 0.914748 +156.059 24.763859 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03964399996903012 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1565 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +53.0023 0.860965 +58.0087 0.874359 +59.0492 0.12683 +60.0244 1.072156 +67.029 0.677694 +69.0083 0.160074 +71.0855 0.650854 +73.0283 1.664358 +85.0196 3.608832 +87.0352 14.578297 +103.0301 0.183214 +112.0305 8.686146 +113.0145 32.575289 +130.0411 100 +131.025 1.577796 +156.0202 2.610592 +174.0307 0.873282 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006516000013334633 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0735 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +68.0254 28.148816 +89.0244 0.628816 +111.0313 100 +113.0356 0.123674 +131.0828 0.121549 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01235600001336934 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.142 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +84.0256 0.451215 +87.0816 0.13759 +106.0174 0.105277 +107.0251 0.832636 +111.0001 0.103908 +113.0158 0.489517 +125.0156 1.476356 +127.0314 0.607667 +129.0108 0.830615 +135.0204 0.202807 +136.0153 0.441423 +141.0107 0.30481 +148.0153 0.331857 +150.0071 0.102085 +153.0107 7.499342 +154.0058 100 +155.0826 2.222219 +156.0214 0.403173 +163.0151 0.100362 +164.0101 0.371644 +170.0133 0.159589 +176.01 0.719545 +196.0164 1.455458 +199.0888 3.998336 +209.0934 0.103174 +221.0931 3.299483 +241.0989 0.800801 +242.0946 4.30854 +284.1051 4.72827 +315.1363 0.102998 +358.142 13.872562 + +# SampleName = FK-506 +# InChI = InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 +# InChIKey = QJJXYPPXXYFBGM-CLAWHKJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04735199991046102 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.4893 +# NumPeaks = 192 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000000100011011010111110011001011100111101111001111011000111111010111111011111111110111000000000000000000000000000 +56.0495 16.406506 +57.0335 0.899141 +57.0699 0.900769 +59.0492 1.364091 +63.0228 0.322671 +65.0386 15.203183 +66.0464 1.625594 +67.0542 36.361519 +68.0495 0.418115 +68.9972 0.8146 +69.0335 10.806177 +69.0699 4.586614 +71.0128 3.444605 +71.0491 3.117399 +73.0649 0.165188 +74.0965 0.362907 +77.0385 3.975955 +78.0464 1.561083 +79.0542 50.171482 +80.0621 0.825298 +81.0335 6.819727 +81.0699 15.866899 +82.0288 0.412998 +82.0414 0.752734 +82.0652 2.676898 +83.0491 3.678868 +83.0857 0.186497 +84.0808 92.301482 +85.0285 0.425644 +85.0648 5.41011 +89.0386 0.22118 +91.0543 100 +92.0621 1.134102 +93.07 22.979469 +94.0414 1.695629 +94.0653 0.198911 +94.0776 1.327983 +95.0492 37.424016 +95.0855 8.60609 +96.0569 0.282435 +97.0286 0.30642 +97.0649 2.220961 +99.0804 0.226152 +101.0598 0.225745 +103.0543 10.43231 +104.0621 2.472522 +105.0448 14.695788 +105.07 53.86378 +106.0415 0.261213 +106.0777 0.320578 +107.0492 4.660486 +107.0856 11.8353 +108.0571 1.692402 +108.0808 0.288133 +109.0285 63.628422 +109.0649 10.803125 +110.06 0.6645 +110.0727 0.225948 +110.0965 0.204987 +111.0441 1.523348 +111.0805 2.910812 +115.0543 16.799909 +116.0621 7.017912 +117.0699 19.84079 +118.0778 1.155731 +119.0492 1.499654 +119.0605 2.18936 +119.0856 23.224954 +120.0573 0.345347 +120.0811 0.243508 +120.0935 0.331829 +121.0648 6.353527 +121.1013 1.194513 +122.0725 0.41169 +122.0966 0.168938 +123.0442 1.781566 +123.0805 2.208286 +124.1122 0.246531 +125.0234 0.273539 +125.0597 0.716016 +127.0541 1.065928 +128.0621 32.781235 +129.0699 25.347913 +130.0778 8.096922 +130.0863 1.174715 +131.0491 2.294833 +131.0856 12.410026 +132.0569 1.266118 +132.0933 0.786632 +133.0648 3.505772 +133.1012 5.199163 +135.0442 2.169097 +135.0804 2.225758 +136.1122 1.008656 +137.0233 0.192864 +137.0599 1.090319 +139.0392 0.276475 +139.0753 0.339591 +141.0699 24.110983 +142.0778 17.23881 +143.0856 13.356234 +144.057 1.125496 +144.0934 3.00989 +145.0649 6.213633 +145.1012 5.886514 +146.0727 1.509597 +147.0804 2.663554 +147.1167 0.334532 +149.0599 0.886727 +149.0962 0.990079 +150.0916 0.228507 +151.039 0.196644 +151.075 0.312554 +152.0621 2.667508 +153.0699 9.749931 +154.0778 4.087999 +155.0605 3.823298 +155.0856 12.291993 +156.0935 8.241206 +157.065 2.193226 +157.1013 4.354939 +158.0727 1.655771 +158.109 0.883442 +159.0806 3.159553 +159.1171 1.617745 +160.0884 0.801285 +161.0597 0.299966 +161.0961 1.04767 +163.0755 0.222925 +164.1072 0.259643 +165.07 11.400701 +166.0778 3.887256 +167.0856 7.312935 +168.0935 2.809176 +169.0648 2.032603 +169.1012 3.540194 +170.0727 0.396543 +170.1094 0.901641 +171.0805 2.621284 +171.117 1.445115 +172.0881 1.014615 +173.0598 0.188823 +173.0962 1.424997 +175.0755 0.344737 +178.0779 5.079735 +179.0856 6.989595 +180.0935 1.875033 +181.0649 1.084941 +181.1012 3.259328 +182.0729 0.696654 +182.1091 1.07965 +182.1171 0.302291 +183.0804 1.720166 +183.1169 1.160179 +184.0883 0.331393 +185.0963 1.363538 +187.0754 0.367704 +189.07 0.805558 +190.0779 0.831723 +191.0856 3.915572 +192.0936 2.659223 +193.1012 3.187695 +194.1097 0.251125 +195.0803 1.196345 +195.117 1.334147 +196.0884 0.908386 +197.0962 1.155411 +197.1329 0.213505 +198.1037 0.285023 +202.0776 1.514248 +203.0856 1.495816 +204.0936 0.666041 +205.1013 1.146719 +206.1092 0.938621 +207.0809 0.334213 +207.1169 0.390351 +208.088 0.285168 +209.0963 1.182303 +210.104 0.238304 +211.112 0.32238 +215.0857 1.236697 +216.0932 0.37032 +217.1009 0.425557 +218.1086 0.224204 +219.081 0.291564 +219.1168 0.811605 +221.0957 0.303309 +223.1117 0.252026 +229.1011 0.347615 +231.1164 0.192399 +233.1324 0.242199 +235.1117 0.270428 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03696400005992473 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1695 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +79.0542 0.240785 +80.0494 0.204187 +115.0058 0.174809 +129.0213 0.121186 +135.0917 0.111784 +140.0493 0.102488 +142.0295 0.200031 +153.07 0.131042 +165.0692 0.145135 +167.0731 0.125984 +171.0683 12.149221 +178.0776 0.53921 +179.0859 0.132395 +180.0807 3.051271 +183.0681 0.175577 +187.0633 0.109523 +189.0789 1.340908 +190.065 1.129602 +191.0729 0.135742 +192.0807 6.749219 +195.0917 0.713591 +196.0754 0.346206 +205.0759 0.438034 +206.0839 2.271486 +206.0959 0.157976 +207.0916 100 +208.0754 0.189667 +218.0837 0.32382 +219.0919 0.392177 +229.076 0.124141 +231.0917 0.339574 +232.099 0.213744 +233.1074 0.195192 +235.0978 14.543717 +241.0761 0.454381 +242.0833 0.165532 +243.0917 0.168962 +254.0607 0.200621 +257.0944 0.123306 +258.1026 7.019106 +259.0866 1.525157 +259.1094 0.551164 +281.0947 0.409532 +282.1025 2.250877 +294.0792 1.581074 +295.0631 0.360356 +295.11 0.36683 +298.1213 1.185592 +299.1294 0.267239 +311.1296 0.134097 +314.1645 0.183009 +324.1495 3.426369 +334.0979 0.13179 +341.1761 6.719598 +350.1416 0.183455 +362.1419 3.700477 +376.1446 0.276413 +377.1528 7.799245 +380.1525 0.670374 +405.1588 0.714616 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0036 76.468677 +52.0192 100 +76.0193 9.691014 +78.0349 83.557239 +105.022 11.482112 +106.0297 25.522655 +134.036 25.286128 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0035 0.994992 +52.0192 3.569391 +78.0349 35.667421 +105.022 2.137174 +106.0298 46.344197 +108.0217 0.236307 +122.0247 0.879629 +134.036 100 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 7.470555 +74.06 42.804251 +107.0489 0.30019 +121.0649 0.183015 +133.0648 1.497248 +145.0649 13.765052 +147.0443 0.267816 +152.0706 0.916343 +161.06 0.215073 +162.0914 7.638423 +163.0754 0.571415 +164.0706 2.734128 +173.0598 3.87618 +178.0863 17.116759 +180.1019 22.652948 +182.0811 0.824396 +190.0863 47.338548 +207.1129 0.467331 +208.0969 38.768708 +225.1234 100 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03696400005992473 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1695 +# NumPeaks = 173 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +50.0151 3.597106 +51.0229 3.348728 +52.0181 0.576249 +53.0386 5.341817 +54.0338 2.886336 +55.0179 0.152887 +55.029 0.109423 +55.0542 2.095568 +57.0698 0.76451 +60.9839 2.070501 +61.0072 0.210547 +61.9792 0.773338 +62.0151 0.69922 +63.0228 3.173322 +65.0021 0.187198 +65.0385 1.663492 +66.0337 0.101611 +66.0464 0.167992 +67.0416 0.424064 +67.0542 0.886762 +74.015 0.651396 +74.9995 0.391943 +75.0228 3.78562 +75.9947 0.183796 +76.0181 0.207721 +76.0306 0.210025 +77.0385 6.83065 +78.0338 2.150683 +78.0464 0.609433 +79.0541 0.7428 +80.0494 6.394768 +81.0335 0.581967 +81.0698 0.197244 +82.0652 0.122426 +84.0808 0.37408 +86.0147 0.149019 +87.0229 0.940916 +87.9948 1.005491 +88.0179 0.129864 +88.0307 0.437227 +89.0027 1.755947 +89.0385 5.862831 +90.0338 0.122559 +90.0463 1.835647 +91.0542 1.513812 +93.0447 0.142087 +93.0572 0.668031 +95.0491 13.02266 +96.0443 2.07842 +99.0229 1.228847 +101.0386 0.953386 +102.0105 0.562952 +102.0338 1.905188 +102.0464 1.230523 +103.0541 1.651019 +104.0494 0.635086 +105.0447 6.586363 +107.0603 1.289176 +108.0807 0.473423 +111.0228 0.191823 +113.0385 7.962183 +114.0108 0.121375 +114.0338 1.586047 +114.0464 1.770818 +115.0542 14.339816 +116.0494 1.680526 +117.0572 1.389689 +118.0412 0.201465 +119.0492 0.823228 +120.0443 0.716466 +124.0302 0.101884 +125.0385 3.528102 +126.0464 5.741843 +127.0416 0.434448 +127.0542 7.029563 +128.0494 5.684525 +128.062 3.662926 +129.0447 3.568497 +129.0572 0.774638 +130.04 3.306744 +130.065 0.355499 +131.0608 0.157906 +132.0445 0.195059 +132.057 0.590696 +137.0385 4.327154 +138.0339 0.689059 +138.0464 4.788369 +139.0542 17.432923 +140.0494 25.088355 +141.0212 1.31939 +141.0572 2.077309 +141.0698 0.402882 +142.0292 2.456165 +142.0412 0.407301 +143.0491 0.796383 +145.0647 4.860312 +146.06 1.481131 +149.0384 0.83926 +150.0464 21.713335 +151.0542 16.432828 +152.062 100 +153.0446 0.579136 +153.0572 7.617491 +153.0698 4.274975 +154.0651 2.835396 +155.0501 1.398432 +155.0603 9.006379 +156.0568 1.029392 +157.0521 0.652081 +161.0385 0.711348 +162.0464 3.91702 +163.0542 29.932142 +164.0494 27.639638 +164.0617 10.989297 +165.0575 4.101383 +165.0698 44.143342 +166.0528 0.453514 +166.0651 7.953064 +167.0491 0.570633 +167.0728 1.51095 +168.0569 4.09946 +168.0685 0.387249 +169.0647 47.541931 +170.0362 0.327838 +170.06 4.417001 +175.0417 0.420235 +176.0495 0.584637 +176.0619 3.005687 +177.0572 27.102727 +178.0651 42.56893 +179.0604 20.693124 +179.0726 12.153518 +180.0557 0.911071 +180.0806 4.35126 +181.0762 0.420725 +182.06 0.138601 +183.0551 0.223996 +183.0682 0.696598 +183.0805 0.363805 +185.0469 1.322533 +187.0542 1.267644 +188.0494 9.717482 +189.0572 3.136771 +189.07 0.636849 +190.065 17.487474 +191.0603 6.943506 +191.0726 1.365003 +192.0681 3.864882 +193.0521 1.359774 +194.0363 0.535532 +194.0601 1.891207 +196.052 1.154585 +196.0756 13.138439 +201.0568 0.41956 +202.0653 0.34399 +203.0601 0.903332 +203.0728 0.456947 +204.0556 1.681957 +204.0679 0.895904 +205.076 49.226895 +206.0835 0.214897 +207.0678 0.516672 +211.0627 0.363461 +212.0493 1.367825 +213.057 0.197648 +214.0652 3.615632 +215.0602 0.415164 +216.0805 0.117522 +221.0475 0.798108 +221.0708 0.525819 +229.0761 0.458162 +239.0604 1.186764 +241.0762 0.40554 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.0652 0.251852 +65.0385 0.252288 +91.0542 100 +119.0855 22.22288 +150.1276 4.152621 + +# SampleName = 2-Imidazolidinethione +# InChI = InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) +# InChIKey = PDQAZBWRQCGBEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045192000001748056 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0324 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000100000000001011101110000101100001000100010100001100000111110000010010000011000100001101101011010010001000000000000000000000000000 +58.995 0.134211 +59.99 0.118151 +69.0447 0.297623 +76.0215 0.456209 +86.0059 2.249052 +103.0324 100 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01235600001336934 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.142 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +64.0067 10.164202 +65.0145 27.821259 +65.9985 24.384748 +70.0099 9.14926 +77.0145 13.139437 +80.0016 4.836562 +80.0144 2.512975 +83.0051 24.448749 +84.0254 10.020971 +85.0208 10.252249 +85.0659 27.750136 +89.0145 3.195737 +93.0095 5.14905 +95.0248 2.756375 +97.0208 41.051467 +99.0366 2.643263 +105.0095 4.389553 +106.0173 47.909085 +107.025 29.151369 +109.0206 2.544395 +113.0158 9.43257 +125.0157 100 +136.0153 2.875339 +153.0106 83.112243 +155.0825 3.011677 +179.0822 3.994816 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +51.0229 0.115049 +53.0386 4.886204 +54.0338 1.970252 +63.0229 1.254639 +68.0131 0.581361 +78.0339 0.144284 +80.0494 37.946345 +81.0335 4.232171 +90.0339 1.900674 +96.0444 0.154375 +106.0287 0.275987 +107.0367 0.155659 +108.0444 2.718777 +136.0506 100 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03696400005992473 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1695 +# NumPeaks = 145 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +50.0151 14.358873 +51.0229 14.485981 +52.0182 1.653143 +53.0022 1.652551 +53.0386 8.866827 +53.9975 0.229343 +54.0338 3.688124 +55.0178 0.814713 +55.0542 0.300151 +60.9839 3.34559 +61.0073 4.247969 +61.9792 1.733154 +62.0151 13.271692 +63.0229 46.390363 +64.0181 2.523569 +64.0307 1.028099 +65.0022 1.605073 +65.0386 11.635204 +66.0339 0.233592 +66.0463 1.204776 +74.015 19.815196 +75.0229 39.936514 +76.0181 3.505337 +76.0307 9.953802 +77.0385 13.75 +78.0338 1.679232 +78.0464 7.377778 +80.0494 1.431418 +81.0335 1.718739 +85.0072 1.486738 +86.0151 9.614995 +87.0229 26.023265 +88.0182 5.239079 +88.0307 5.944548 +89.0386 37.159027 +90.0338 1.607307 +90.0464 2.421597 +91.0542 3.045559 +94.0413 0.609896 +95.0491 26.033276 +96.0443 0.783403 +98.0151 12.026384 +99.0229 17.179228 +100.0181 1.437337 +100.0307 4.852105 +101.0258 0.256326 +101.0386 2.748404 +102.0338 2.179523 +102.0464 15.71603 +103.0416 0.371275 +103.0542 1.093658 +104.0494 0.23394 +105.0447 14.860749 +110.0151 3.516894 +111.0229 6.075911 +112.0182 2.549247 +112.0307 1.014029 +113.0385 29.488761 +114.0338 6.611957 +114.0463 1.924446 +115.0542 30.055383 +116.0494 1.030366 +117.0572 0.257743 +118.0411 0.292633 +119.0491 2.38091 +120.0207 0.341599 +120.0444 0.231074 +122.015 2.413394 +123.0229 2.988422 +124.0181 0.538039 +124.0308 3.631282 +125.0386 14.167829 +126.0464 35.887312 +127.0417 3.435064 +127.0542 4.19356 +128.0494 1.800624 +128.062 2.139102 +129.0447 5.706726 +130.0398 1.579296 +132.0446 0.252939 +132.057 0.897296 +136.0305 0.235838 +137.0386 16.46861 +138.0338 5.380043 +138.0463 3.589907 +139.0542 28.884768 +140.0494 11.13815 +141.0576 0.247039 +143.0491 2.654051 +145.0648 2.19716 +146.06 0.712334 +149.0386 5.159677 +150.0464 100 +151.0416 4.358321 +151.0542 9.471108 +152.0495 3.191239 +152.062 27.14053 +153.0447 1.741314 +153.0573 3.048391 +154.0403 0.234363 +155.0491 0.963939 +155.0604 4.072387 +156.0571 0.241611 +161.0385 8.362704 +162.0337 0.898394 +162.0464 6.958733 +163.0542 49.16231 +164.0495 12.86891 +164.0618 7.42671 +165.0448 0.983425 +165.0699 6.958981 +166.0411 0.378879 +166.0651 0.329539 +167.049 2.013768 +168.0569 4.174458 +169.0648 44.508594 +170.0361 0.716485 +170.06 4.323873 +174.0467 0.674414 +175.0416 3.098186 +176.0497 1.144832 +176.0619 1.732988 +177.0573 21.355896 +178.0651 5.80846 +179.0603 14.538896 +180.0558 0.64598 +185.0471 0.281809 +185.0595 1.999425 +186.034 0.22282 +186.046 0.228137 +187.0415 0.823038 +187.0544 0.279367 +188.0495 8.19704 +189.0572 0.71345 +190.0652 1.997059 +193.052 0.248198 +194.0363 1.857388 +194.06 3.728217 +196.052 1.502721 +196.0755 0.276461 +203.0605 1.290863 +204.0558 2.45603 +205.0763 0.175749 +212.0496 1.334486 +221.0472 0.213946 + +# SampleName = Valganciclovir +# InChI = InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 +# InChIKey = WPVFJKSGQUFQAP-GKAPJAKFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00819599995338649 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1579 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000011000001011011110111100011110011110110001100110100001011111001101011101011110111010111111111111111111000000000000000000000000000 +65.0145 11.032534 +65.9985 4.081497 +66.0097 12.578799 +67.0302 7.937037 +71.0252 0.409466 +78.0097 2.68673 +82.0411 4.792075 +90.0098 2.268293 +92.0254 30.921465 +93.0095 0.497712 +94.0412 1.621805 +106.0048 0.304324 +106.0286 1.08765 +106.041 1.484235 +107.0363 13.289064 +108.0203 10.96799 +116.0718 100 +118.0413 0.586901 +119.0363 73.365323 +120.0204 3.5967 +120.0567 1.410091 +126.0309 55.400426 +132.0315 0.57594 +133.0156 79.082273 +134.036 45.93395 +135.0312 1.708027 +144.0315 2.894465 +145.0521 0.37564 +149.0342 0.519808 +150.042 25.793964 +151.0261 8.317564 +162.0421 27.970241 +176.058 1.197923 + +# SampleName = Norfluoxetine +# InChI = InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 +# InChIKey = WIQRCHMSJFFONW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025208000010934484 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1257 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000100100010110001110000100010011100001010001000011101101111011110011111000000000000000000000000000 +79.0542 18.100614 +91.0543 57.516346 +105.07 100 + +# SampleName = 2-Imidazolidinethione +# InChI = InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) +# InChIKey = PDQAZBWRQCGBEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045192000001748056 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0324 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000100000000001011101110000101100001000100010100001100000111110000010010000011000100001101101011010010001000000000000000000000000000 +58.995 0.114554 +59.9901 0.201884 +69.0447 0.310392 +76.0215 0.434316 +86.0059 2.342972 +103.0324 100 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03696400005992473 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1695 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +79.0542 1.389604 +80.0494 1.316271 +83.0855 0.106287 +95.049 0.239487 +102.0104 0.233946 +105.0447 0.156078 +108.0808 0.372677 +115.0056 0.292212 +115.0542 0.118292 +129.0214 0.773421 +129.0446 0.523411 +135.0917 0.762094 +140.0494 0.689633 +142.0292 2.772267 +144.0574 0.41852 +151.0539 0.115899 +151.0865 0.162473 +152.062 0.416617 +153.0698 2.358778 +163.0545 0.258442 +165.0697 0.687363 +166.0657 0.217439 +166.0779 0.314584 +167.073 0.894598 +168.0682 0.1027 +169.0648 0.15005 +171.0683 14.444671 +177.0573 0.101733 +178.0651 1.384418 +178.0775 1.505938 +179.0602 0.127064 +179.0729 1.673867 +179.0847 0.235695 +180.0807 26.558685 +181.076 0.306007 +189.079 0.271669 +190.065 6.810135 +191.0728 0.831013 +192.0682 5.195949 +192.0808 8.922158 +194.0599 0.855665 +195.0917 0.646202 +196.0757 4.116869 +205.0761 5.446508 +206.0839 23.553417 +207.0916 100 +208.0756 1.917509 +214.0649 0.869837 +216.0808 0.492279 +218.0839 0.433438 +219.092 0.344329 +229.0763 0.113217 +231.0917 0.817921 +232.099 0.349916 +233.1074 0.21193 +235.0978 1.05072 +241.076 2.59358 +242.0837 0.708646 +243.0916 1.401533 +252.057 0.156047 +254.0606 0.404032 +257.0945 0.455041 +258.1026 4.252373 +259.0866 3.656208 +259.1101 0.330466 +268.0865 0.157912 +277.0526 0.16066 +279.0681 0.181218 +281.0947 1.611244 +282.1024 1.442835 +294.0798 0.245028 +294.102 0.12902 +295.0632 0.469178 +295.1101 0.308027 +297.1134 0.155401 +298.1212 1.237903 +299.1288 0.154994 +311.1292 0.277562 +324.1494 1.047019 +341.176 0.870778 +350.1418 0.152026 +362.1419 0.88223 + +# SampleName = N-(2,4-dimethylphenyl)formamide +# InChI = InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) +# InChIKey = JOFDPSBOUCXJCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03997199999616896 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0913 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010100001010000001000000101000100001000011000001110111111000000000000000000000000000 +50.0151 0.182583 +51.0229 0.18478 +53.0386 1.346143 +55.0543 0.392419 +65.0385 0.378281 +66.0464 0.119359 +67.0542 1.68135 +77.0385 4.130719 +79.0542 19.783608 +80.0494 0.168965 +80.0621 0.345708 +81.0335 0.149498 +81.0699 0.194693 +89.0385 0.220319 +90.0464 0.688587 +91.0543 1.099199 +93.0574 0.13534 +93.07 0.437513 +94.0652 0.207991 +95.0492 6.563092 +95.0855 2.086955 +103.0543 10.733214 +104.062 0.151773 +105.0448 3.176861 +105.07 25.714446 +106.0652 41.838131 +107.0729 100 +108.0569 3.105655 +115.0542 0.181464 +117.0573 10.961083 +120.0808 0.76807 +121.0648 0.622166 +121.0887 0.385512 +122.0965 2.542996 +123.0805 3.822812 +130.0655 0.245685 +131.0731 0.217085 +132.0809 1.697747 +133.0761 0.891971 +135.068 0.12739 +150.0914 0.479116 + +# SampleName = Pheniramine +# InChI = InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = IJHNSHDBIRRJRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999963937953 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1699 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001000010100000000001100110100110010000000000011000101101111001011010111101000000000000000000000000000 +65.0386 1.653984 +78.0337 0.284789 +80.0494 0.263928 +91.0542 24.405472 +92.0495 1.014913 +93.0573 0.781483 +94.0651 0.32483 +96.0444 0.294519 +103.0542 0.694732 +104.0495 0.195597 +110.0601 1.9676 +115.0542 0.789485 +117.0573 7.480864 +117.0696 0.385292 +118.0651 17.964724 +119.073 3.607119 +128.0622 0.143723 +129.0698 0.170723 +141.0699 0.672115 +146.0601 0.153956 +166.0651 0.606298 +167.073 100 +168.0808 78.323409 +178.0781 0.154504 +180.0808 2.758657 +181.0886 1.068312 +193.0886 0.685256 +194.0965 6.000629 +195.1043 1.019035 +196.1121 22.009169 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +78.035 54.123208 +105.022 8.855916 +106.0299 62.630614 +122.0249 1.424964 +134.0361 100 + +# SampleName = Rivastigmine +# InChI = InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 +# InChIKey = XSVMFMHYUFZWBK-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010000000000110000001000000100000100010111101000011001100000000001001111000111011111111111111000000000000000000000000000 +58.0288 0.67809 +86.0598 2.699584 +206.1176 100 +208.1329 0.540157 +224.128 0.664623 +251.1754 31.183453 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000000048254 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0877 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +50.0151 13.023868 +51.0229 9.342172 +53.0386 4.020642 +55.0178 0.359643 +61.0072 0.647908 +62.015 0.834653 +63.0229 4.450034 +65.0022 1.07783 +65.0385 1.059675 +66.0464 0.445377 +74.015 13.343009 +75.0229 27.45068 +76.0181 1.255863 +76.0307 7.554429 +77.0385 10.280501 +78.0464 2.988532 +81.0335 0.609743 +86.015 1.482632 +87.0229 3.75724 +88.0182 0.569253 +88.0307 0.35711 +89.0386 2.66731 +90.0337 0.115757 +90.0464 0.618197 +91.0543 0.314973 +94.0413 0.376805 +95.0491 13.684616 +98.0151 14.95512 +99.0229 24.975835 +100.0181 1.338727 +100.0307 5.633821 +101.0386 1.469067 +102.0338 0.633367 +102.0464 5.196423 +103.0415 0.372336 +105.0447 7.381286 +110.0151 2.277264 +111.0229 2.642827 +113.0385 2.560639 +114.0339 0.575019 +114.0461 0.101433 +115.0542 2.171225 +119.0491 0.929006 +122.015 3.4827 +123.0229 4.848404 +124.0183 0.590488 +124.0307 5.999114 +125.0386 10.545951 +126.0464 9.874994 +127.0417 3.349804 +127.0541 0.62815 +128.0619 0.144644 +129.0447 2.021938 +130.0398 0.47759 +137.0385 1.117323 +138.0337 0.421718 +138.0462 0.205978 +139.0542 2.095658 +140.0494 0.978952 +143.0492 1.665901 +145.0649 0.251398 +148.0306 0.742503 +149.0386 8.263611 +150.0464 100 +151.0416 6.183795 +151.0542 2.668259 +152.062 5.196275 +153.0337 0.403467 +153.0446 1.001987 +153.0574 0.126271 +155.0604 0.589583 +163.0542 0.594153 +164.0494 1.543559 +167.0491 2.81436 +168.0444 0.10078 +168.0568 0.274843 +169.0647 8.081098 +170.06 0.135804 +175.0416 5.768397 +176.0494 1.008067 +177.0572 6.024328 +179.0603 2.422812 +185.0597 2.046778 +194.0601 2.830797 +195.055 0.364129 +204.0557 2.160511 + +# SampleName = 1-Methyl-1,2,3-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 +# InChIKey = HXQHRUJXQJEGER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010000100001010110010000000001101000010001000000100000001110110000100000010000101000101000001010111101000000000000000000000000000 +53.0385 25.965864 +56.0495 48.741964 +65.0385 7.751556 +70.0651 8.262986 +72.0444 81.910982 +79.0543 100 +95.0493 39.979871 +105.0448 38.521577 +106.0651 29.667057 +107.0493 5.886582 +134.0712 27.235196 + +# SampleName = Octocrylene +# InChI = InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 +# InChIKey = FMJSMJQBSVNSBF-LJQANCHMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.2115 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000001000000000100000000000000000000101000000001100101110100001011011000000001000001101011001110101111111000000000000000000000000000 +57.0699 1.64121 +71.0855 3.074135 +77.0384 0.146654 +105.0334 0.142995 +113.1325 0.472009 +157.0283 0.267823 +178.077 0.201325 +203.0733 0.116695 +232.0757 9.427294 +250.0863 100 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03696400005992473 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1695 +# NumPeaks = 173 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +50.0151 9.749935 +51.0229 7.776791 +52.0182 1.060214 +53.0022 1.614679 +53.0386 11.379944 +53.9974 0.249619 +54.0338 4.907234 +55.0177 0.361017 +55.0542 2.290034 +57.0699 0.284024 +60.9839 4.238041 +61.0072 1.229173 +61.9792 2.095425 +62.0151 4.782505 +63.0229 23.09036 +64.0181 0.917655 +64.0307 0.34783 +65.0022 0.668294 +65.0385 8.280178 +66.0464 0.91828 +67.0416 0.317594 +67.0542 0.674697 +74.015 5.211708 +75.0229 23.255269 +76.0181 2.987141 +76.0306 3.599886 +77.0385 14.877424 +78.0338 2.396589 +78.0464 4.945665 +79.0541 0.257328 +80.0494 4.140336 +81.0335 1.056124 +86.015 2.791832 +87.0229 10.95889 +87.9949 0.322264 +88.0182 2.662001 +88.0307 4.184392 +89.0385 27.705674 +90.0339 1.882723 +90.0464 2.943906 +91.0542 4.034334 +92.0496 0.209906 +93.0573 0.255672 +94.0413 0.636939 +95.0491 27.068192 +96.0443 2.189682 +98.015 3.622103 +99.0229 8.09916 +100.0181 0.732464 +100.0307 1.512696 +101.0261 0.201253 +101.0386 3.295748 +102.0338 2.661599 +102.0464 10.406811 +103.0416 0.241729 +103.0541 1.507531 +104.0493 0.376369 +105.0447 14.82423 +107.0602 0.372368 +108.0803 0.175502 +110.0151 0.890945 +111.023 3.223727 +112.0182 1.153101 +112.0307 0.659616 +113.0385 28.69404 +114.0338 6.650614 +114.0464 3.498006 +115.0542 38.49295 +116.0495 2.18843 +117.0572 1.504326 +118.0413 0.692819 +119.0492 2.795008 +120.0208 0.202839 +120.0443 0.816508 +122.015 0.275675 +123.023 1.358576 +124.0182 0.237985 +124.0307 0.950696 +125.0386 13.922403 +126.0464 32.738146 +127.0416 3.16044 +127.0542 11.7043 +128.0494 6.100422 +128.062 6.02769 +129.0446 9.954181 +129.0574 0.939605 +130.0399 3.230392 +130.0649 0.224642 +132.0443 0.827867 +132.0569 1.452642 +136.0308 0.165964 +137.0385 17.789629 +138.0339 4.129229 +138.0463 6.227439 +139.0542 44.048536 +140.0494 35.21792 +141.0213 1.029478 +141.0574 0.671908 +142.0289 0.230077 +142.0413 0.15759 +143.049 2.553678 +145.0648 6.365611 +146.0599 1.348458 +149.0386 3.930391 +150.0464 93.168786 +151.0417 4.075644 +151.0542 26.431039 +152.0495 5.596845 +152.062 100 +153.0445 2.160118 +153.0572 8.894377 +153.0697 0.919604 +154.04 0.85382 +154.0652 1.684875 +155.0499 2.048272 +155.0603 10.982297 +156.0441 0.192246 +156.057 0.964566 +157.0522 0.995436 +161.0385 6.845191 +162.0339 1.038038 +162.0463 8.679726 +163.0542 56.767988 +164.0494 40.22635 +164.0618 17.577312 +165.0446 2.72765 +165.0698 35.578741 +166.0411 0.36439 +166.0529 0.273468 +166.0651 3.088793 +167.049 1.56141 +167.073 0.290127 +168.0569 7.905472 +169.0647 98.122665 +170.06 10.565498 +174.0464 0.379356 +175.0417 3.066985 +176.0494 1.065926 +176.0619 5.32916 +177.0573 49.4031 +178.0651 31.96121 +179.0603 35.209396 +180.0558 1.780538 +180.0805 0.817771 +183.0553 0.705167 +183.0683 0.222564 +183.0804 0.752881 +185.0474 1.33672 +185.0595 1.558631 +186.0331 0.176536 +186.0465 0.255456 +187.0415 0.85647 +187.0543 1.167416 +188.0494 19.140307 +189.0574 2.244325 +189.0699 0.350214 +190.065 10.020948 +191.0603 2.06396 +192.068 0.321697 +193.0522 0.952204 +194.0361 1.810613 +194.0601 4.961446 +196.0519 3.995087 +196.0756 5.39808 +201.0575 0.2292 +203.0604 2.396547 +204.0557 3.779025 +204.0673 1.53883 +205.076 10.063642 +212.0495 2.604908 +214.0651 2.0023 +221.0472 0.191945 +239.0603 0.277087 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045483999969064826 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.088 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +55.0179 0.37971 +57.0335 3.160284 +59.0491 0.392684 +61.0284 1.28044 +69.0083 2.690102 +69.0335 3.754283 +70.04 15.004498 +71.0127 3.349769 +73.0284 2.24587 +85.0284 2.370627 +87.0441 0.305619 +95.0352 2.253732 +96.0192 1.974407 +97.0284 0.805927 +113.0458 30.082736 +114.0297 100 +116.0339 0.322537 +125.9974 0.878082 +139.9999 0.210519 +144.0081 2.892793 +162.0185 0.642371 + +# SampleName = Imiprothrin +# InChI = InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3 +# InChIKey = VPRAQYXPZIFIOH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03318399996032895 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1652 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000010000100000100000000100000000000010000000000000001000000011110100010110010010011101100000100111100001001111001111001000111011110010111001111111110011000000000000000000000000000 +55.018 0.361244 +55.0542 0.111601 +56.0131 0.138834 +57.0699 0.896441 +59.0492 1.258859 +67.0543 3.486423 +68.0495 0.519894 +69.0335 1.128007 +69.0699 0.876947 +79.0542 1.115149 +80.0495 1.184422 +81.0699 19.408889 +83.049 0.203892 +83.0856 0.109865 +91.0541 0.546605 +93.0699 4.152046 +94.0288 0.133761 +95.0492 1.484586 +95.0855 3.908519 +96.0444 0.392933 +105.0699 0.945682 +107.0856 4.418257 +109.0648 6.102243 +109.1012 3.794709 +111.0552 0.811948 +113.0597 10.599729 +114.0631 6.140508 +119.0856 0.453341 +121.0648 0.994491 +121.1012 11.982359 +123.0553 7.230044 +123.1168 100 +127.0752 0.751189 +133.1013 2.818103 +135.1168 35.527016 +137.1326 0.562406 +139.0502 5.732211 +145.1013 3.814952 +151.1118 37.764276 +163.1117 29.046552 +169.0608 1.474265 +193.0971 0.45463 +207.1128 0.149057 +219.1126 0.167096 +245.092 0.217892 +259.1439 0.11329 +273.1596 0.689431 +283.1445 0.387592 +301.1544 0.897529 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.400000079840538E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0731 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +115.0554 2.026193 +139.0553 0.435896 +164.063 1.208012 +165.071 100 +167.0504 0.415531 +195.0453 0.197293 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0319600000580067 +# MSLevel = MS2 +# IonizedPrecursorMass = 374.1135 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +65.0386 0.441761 +80.0495 0.960525 +81.0336 0.132416 +90.0339 0.192701 +92.0495 0.888447 +108.0444 3.267061 +118.0287 0.830103 +119.0366 0.249238 +120.0444 1.957722 +129.07 0.189646 +136.0393 6.197198 +137.0471 0.334496 +153.07 0.258514 +154.0499 0.335819 +155.0856 0.241299 +156.0808 0.579367 +165.0699 0.372962 +166.0652 0.572059 +167.073 0.194771 +181.0648 0.793299 +181.0757 0.215388 +182.06 0.147529 +182.084 0.562783 +183.0683 0.17801 +183.0799 0.102093 +183.0917 1.164218 +184.0758 1.630457 +193.076 0.168076 +194.0603 0.231727 +196.0761 0.211475 +207.0683 0.111586 +209.0602 0.116455 +209.0709 0.770528 +210.0552 0.139843 +210.0789 0.453103 +211.0866 2.53353 +212.0704 0.270656 +224.0704 0.113014 +225.0785 0.653682 +227.0812 0.535869 +228.0658 0.128771 +237.0659 1.817772 +239.0577 0.867672 +240.0654 2.506416 +255.0765 2.35881 +301.1096 0.202251 +328.1087 0.133579 +330.1243 0.564168 +331.1079 0.98348 +346.1187 4.640957 +356.1028 0.253294 +374.1136 100 + +# SampleName = Benserazide +# InChI = InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) +# InChIKey = BNQDCRGUHNALGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0939 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000111000000000000001001000001110101000011110110100100010000111110001010010101100010000001110111010101111011111011111000000000000000000000000000 +55.0188 0.35916 +65.0397 0.713833 +69.0346 0.147638 +71.025 19.282337 +74.0247 0.105528 +81.0345 2.269408 +86.036 11.844036 +88.0516 30.339232 +97.0295 0.14438 +109.0295 100 +118.0622 3.435607 +125.0244 2.854065 +137.0243 16.496383 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1121 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +51.023 0.109828 +56.0496 0.38472 +65.0385 0.371112 +68.0495 2.769533 +82.0651 0.135464 +89.0387 0.120466 +91.0543 100 +117.0699 0.154245 +120.0807 0.126981 +128.0622 0.377459 +129.0699 3.61829 +131.0857 0.896446 +144.0808 0.147157 +145.0886 0.543909 +160.1121 24.966035 + +# SampleName = Imiprothrin +# InChI = InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3 +# InChIKey = VPRAQYXPZIFIOH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03318399996032895 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1652 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000010000100000100000000100000000000010000000000000001000000011110100010110010010011101100000100111100001001111001111001000111011110010111001111111110011000000000000000000000000000 +53.0024 0.202277 +53.0386 0.36526 +55.0179 1.771136 +55.0544 0.375613 +56.0132 1.465657 +57.07 4.383451 +59.0492 3.023277 +65.0386 0.363751 +67.0543 13.927619 +68.0495 3.401579 +69.0335 5.600852 +69.0699 4.557496 +79.0543 6.692215 +80.0495 7.854606 +81.0699 97.973031 +82.0286 0.198069 +83.0492 0.991755 +83.0856 0.802065 +91.0542 4.174432 +93.0699 15.922739 +94.0288 1.065507 +95.0491 4.834499 +95.0855 19.628087 +96.0443 1.623787 +105.0699 6.69004 +107.0855 21.591424 +108.0934 0.725496 +109.0648 13.158077 +109.1012 7.273211 +110.0726 0.207307 +111.0553 3.753546 +113.0597 9.472716 +114.063 5.897221 +117.0699 0.854834 +119.0604 0.244094 +119.0857 2.211351 +120.0933 0.26181 +121.0648 3.44819 +121.1012 26.149846 +123.0553 14.176892 +123.0804 5.395624 +123.1168 100 +124.0757 0.336795 +127.0753 1.191033 +130.0775 1.280786 +131.0705 0.196731 +131.0857 0.362157 +133.1012 3.900913 +135.0805 5.593345 +135.1168 50.287542 +136.0887 0.367724 +137.0963 0.329486 +137.1326 0.272757 +139.0502 7.041982 +143.0858 0.255157 +145.1012 6.967941 +147.0804 0.835492 +151.1118 10.684084 +163.1117 27.593152 +169.0607 0.297252 +236.0323 0.340391 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0151 29.493887 +51.023 63.018107 +52.0182 0.991612 +52.0308 0.268999 +53.0022 2.151092 +53.0386 38.269451 +53.9975 0.221595 +54.0339 2.774162 +54.0465 0.258329 +55.0179 1.210235 +56.0495 0.238886 +62.0151 0.859538 +63.0229 8.857771 +64.0182 0.969046 +64.0308 2.917086 +65.0022 1.526451 +65.0261 0.833238 +65.0386 9.149349 +66.0338 2.396487 +66.0464 5.802362 +67.0417 8.884998 +75.0229 0.454115 +77.0385 90.999907 +78.0338 3.343457 +78.0464 4.600113 +79.0542 16.401065 +80.0494 4.588746 +81.0335 3.590206 +89.0386 1.98681 +90.0338 0.701841 +91.0417 4.673648 +92.037 0.277324 +94.0413 1.750306 +95.0492 100 +96.0444 1.333937 +104.0495 3.514003 +105.0448 53.312231 +106.0417 0.268376 +106.0651 1.064908 +134.0712 0.765035 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.400000079840538E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0731 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +164.0629 0.716798 +165.0709 100 +167.0503 0.151522 +193.0771 11.553207 +208.053 3.03371 +209.0608 0.833675 +221.0832 0.997456 +222.0562 0.79444 +237.067 17.657705 +265.0731 97.677385 + +# SampleName = Pheniramine +# InChI = InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = IJHNSHDBIRRJRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999963937953 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1699 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001000010100000000001100110100110010000000000011000101101111001011010111101000000000000000000000000000 +196.112 100 +241.1699 23.990091 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01235600001336934 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.142 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +65.0146 0.773283 +65.9986 0.937024 +77.0146 0.359873 +80.0017 0.373215 +80.0142 0.347071 +83.0051 1.306382 +84.0255 1.581887 +85.0208 0.339935 +85.0659 0.366337 +87.0817 0.37968 +89.0145 0.824304 +95.0252 0.190277 +97.0207 1.142538 +99.0364 0.248672 +105.0095 0.456046 +106.0173 2.364384 +107.0251 5.710395 +111.0003 0.366201 +113.0158 2.412911 +113.9996 0.238396 +122.0121 0.428924 +125.0157 12.186531 +127.0314 0.748457 +129.0107 2.465264 +133.0044 0.956238 +135.02 0.909409 +136.0152 1.242155 +141.0105 0.847168 +148.0154 1.443102 +150.0072 1.736111 +151.0151 0.884752 +153.0106 42.095041 +154.0058 100 +155.0827 6.801876 +163.0149 0.222746 +164.0102 0.967297 +168.0217 0.81101 +170.0135 0.312555 +176.0099 1.177148 +179.0827 1.324165 +196.0164 0.798925 +199.0889 3.249154 +201.1045 0.262263 +209.0931 0.311698 +221.0931 3.907011 +284.1049 0.367053 + +# SampleName = Pheniramine +# InChI = InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = IJHNSHDBIRRJRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999963937953 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1699 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001000010100000000001100110100110010000000000011000101101111001011010111101000000000000000000000000000 +50.0151 0.85448 +51.0229 1.0709 +53.0022 0.341285 +53.0386 0.433998 +62.015 0.127908 +63.0229 1.052313 +65.0386 16.650549 +66.0464 1.012581 +67.0416 0.111945 +75.0228 0.455136 +77.0385 0.830622 +78.0338 3.024847 +79.0416 0.622252 +80.0494 0.329629 +88.0307 0.293664 +89.0386 4.609112 +90.0465 4.965517 +91.0543 25.828166 +92.0495 1.180546 +93.0574 3.293044 +94.0651 0.276101 +95.0492 1.629558 +96.0444 3.395968 +101.0385 0.123643 +102.0464 0.471652 +103.0542 0.552071 +104.0495 1.506795 +105.0447 0.753918 +110.0601 0.583689 +113.0386 0.451455 +114.0464 0.892481 +115.0543 9.896838 +116.0495 0.954319 +116.062 0.428288 +117.0573 21.149747 +118.0651 40.121106 +119.073 0.348287 +126.0463 0.258078 +127.0416 0.113426 +127.0541 0.235221 +128.0495 2.206123 +128.0621 0.687301 +129.0446 0.597869 +130.0651 0.305333 +132.057 0.282001 +134.06 0.21714 +138.0463 0.244224 +139.0543 32.081626 +140.0495 8.860583 +140.062 8.636391 +141.0575 1.043421 +141.0699 1.32333 +146.0601 0.549037 +152.0621 1.904863 +153.0572 0.1111 +153.0701 0.411086 +154.0654 0.407425 +155.0604 0.237474 +164.0493 0.388317 +165.0574 0.841625 +165.07 0.638253 +166.0652 54.816295 +167.073 100 +168.0808 1.900296 +169.0648 0.307938 +178.0653 0.423337 +179.0731 0.493495 +180.0809 2.264002 +183.0677 0.114342 +184.0757 0.690865 +191.0729 0.701842 +192.0808 1.164174 +193.0887 1.917774 +194.0966 1.532167 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +59.0127 0.137367 +160.0506 58.595694 +192.0767 100 + +# SampleName = 1-Methyl-1,2,3-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 +# InChIKey = HXQHRUJXQJEGER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010000100001010110010000000001101000010001000000100000001110110000100000010000101000101000001010111101000000000000000000000000000 +56.0495 24.560373 +70.0651 4.765924 +72.0444 100 +79.0543 13.249717 +106.0653 14.834085 +134.0714 67.197282 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011643999982879905 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1914 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +72.0808 0.671107 +77.0385 0.153065 +78.0464 0.583449 +91.0543 1.267715 +93.0699 0.131608 +95.0493 0.925306 +105.0448 0.27663 +106.0416 0.234419 +119.0607 0.366293 +121.065 100 +241.1337 0.501947 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +59.0128 0.140226 +160.0505 100 +192.0767 91.351421 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0319600000580067 +# MSLevel = MS2 +# IonizedPrecursorMass = 374.1135 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +374.1136 100 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0151 6.958386 +51.023 13.602119 +52.0182 5.308169 +52.0308 5.419286 +53.0386 61.067421 +54.0339 19.522771 +55.0179 2.167908 +56.0495 0.264402 +61.0073 6.9446 +62.0151 42.537402 +63.0229 100 +64.0182 16.991299 +65.0022 0.241283 +65.026 2.332859 +65.0386 0.437928 +66.0339 0.351759 +67.9892 1.421257 +68.0131 1.841092 +78.0338 10.746163 +79.0179 0.379021 +79.0417 0.736174 +80.0495 15.136414 +81.0335 5.09828 +90.034 0.198886 +93.021 0.391477 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0151 0.570548 +51.0229 0.878154 +53.0386 37.113678 +54.0339 9.37579 +55.0179 0.19217 +56.0495 0.613021 +62.0151 0.390943 +63.0229 18.0204 +64.0182 0.797387 +68.0131 2.406378 +78.0339 0.973208 +79.0416 0.651046 +80.0494 100 +81.0335 17.243003 +82.0287 0.292727 +90.0339 6.031008 +96.0444 0.882134 +106.0288 0.54369 +107.0366 1.070795 +108.0444 3.155541 +124.0393 0.214151 +136.0506 40.890996 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0151 2.25169 +51.023 5.196344 +52.0182 1.068741 +52.0308 1.538961 +53.0386 100 +54.0339 20.20128 +55.0179 1.35449 +56.0495 1.066345 +61.0073 0.690169 +62.0151 4.205428 +63.0229 64.531253 +64.0182 6.396634 +65.0022 0.122058 +65.0261 0.178642 +65.0386 0.39723 +66.0338 0.721635 +67.0178 0.189547 +67.9893 0.232525 +68.0131 3.051709 +78.0339 2.939338 +79.0416 2.026463 +80.0494 98.601505 +81.0335 24.20091 +82.0287 0.396233 +90.0339 4.902615 +91.0292 0.173055 +93.021 0.501808 +94.0288 0.118949 +96.0445 1.158593 +106.0288 0.440804 +107.0367 1.008173 +108.0444 1.611654 +136.0506 8.154428 + +# SampleName = Imiprothrin +# InChI = InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3 +# InChIKey = VPRAQYXPZIFIOH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03318399996032895 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1652 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000010000100000100000000100000000000010000000000000001000000011110100010110010010011101100000100111100001001111001111001000111011110010111001111111110011000000000000000000000000000 +53.0023 1.453777 +53.0387 1.485683 +54.034 0.293682 +55.018 4.682286 +55.0543 2.134079 +56.0132 8.525547 +57.07 2.574935 +59.0492 1.817769 +65.0387 2.554232 +66.0465 0.358398 +67.0417 1.806327 +67.0543 22.368851 +68.0495 5.438662 +69.0336 9.681964 +69.0699 7.300105 +77.0386 0.427435 +79.0543 31.665985 +80.0495 10.080742 +81.0699 100 +82.0288 0.835426 +83.0493 1.122298 +83.0856 1.04209 +91.0543 18.410067 +93.0699 26.99569 +94.0288 1.177917 +94.0413 0.274873 +94.0778 1.768421 +95.0492 9.199471 +95.0856 16.625544 +96.0444 2.084532 +97.0648 0.203041 +103.0543 1.72039 +105.0448 1.74506 +105.0699 17.385159 +106.0779 0.487627 +107.0856 29.410542 +108.057 0.76592 +108.0934 1.953887 +109.0648 9.623899 +109.1013 2.847967 +110.0598 0.350089 +111.0554 2.883118 +113.0597 1.344568 +114.0631 0.97776 +115.0543 0.48256 +117.0698 2.394897 +118.0779 0.264054 +119.0604 0.464956 +119.0856 7.580247 +120.0935 2.131502 +121.0648 5.081827 +121.1012 13.867872 +122.0726 0.840581 +123.0553 5.563474 +123.0805 3.303672 +123.1168 14.089051 +124.076 0.270475 +129.0699 0.445251 +130.0779 1.91382 +131.0857 0.332981 +133.1012 2.110424 +135.0805 5.476991 +135.1169 12.38017 +136.0884 1.29983 +137.096 0.289024 +139.0503 1.020323 +143.0851 0.210305 +145.1013 2.767381 +147.0807 1.485692 +148.0883 1.10283 +151.112 0.240709 +161.0962 0.954072 +163.1117 5.511502 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +52.0193 0.150133 +78.035 100 +105.022 18.141744 +106.0299 76.094359 +122.025 1.316105 +134.0361 78.310865 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0036 3.524869 +52.0193 4.551835 +65.9986 0.548995 +78.035 100 +105.022 77.357416 +106.0299 10.105215 +134.036 1.878274 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011035999989417178 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.1549 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +91.0302 0.333152 +93.0344 0.592542 +100.991 0.247194 +113.999 24.45666 +115.007 0.125619 +117.0459 0.123549 +127.0068 100 +140.0146 0.874421 +141.0223 0.104821 +141.994 1.130027 +145.9888 0.812433 +155.0019 0.964453 +155.0383 0.468872 +157.0537 24.562974 +164.0629 0.287855 +165.0708 1.492805 +178.0787 1.522149 +179.0866 5.540081 +180.058 0.135611 +185.0487 0.679088 +187.0643 2.333951 +193.0657 2.555304 +195.0814 0.285307 +204.0819 0.149593 +215.0613 0.643621 +216.0819 0.531084 +228.0695 0.112777 +229.077 0.561873 +229.0887 0.122471 +241.0767 0.487817 +242.0727 0.250743 +254.0852 0.299119 +255.093 0.388988 +277.0537 0.248788 +290.0616 0.140445 +291.0698 1.010947 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000000048254 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0877 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +152.0617 0.108114 +178.0645 0.150705 +180.0807 0.280965 +192.0679 0.165613 +193.0761 1.222204 +206.0599 98.904883 +221.0708 3.14988 +223.0977 0.177418 +224.0705 4.330375 +239.0811 0.1617 +240.0652 0.146245 +249.077 55.001089 +267.0874 100 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0036 100 +52.0192 6.375718 +65.9986 14.189976 +105.0219 8.28447 + +# SampleName = Pheniramine +# InChI = InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = IJHNSHDBIRRJRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999963937953 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1699 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001000010100000000001100110100110010000000000011000101101111001011010111101000000000000000000000000000 +91.0541 0.155104 +118.0647 0.31456 +167.0729 1.139319 +168.0808 2.049825 +196.112 100 + +# SampleName = 1-Methyl-1,2,3-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 +# InChIKey = HXQHRUJXQJEGER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010000100001010110010000000001101000010001000000100000001110110000100000010000101000101000001010111101000000000000000000000000000 +53.0386 8.065218 +55.0178 4.332251 +56.0496 57.782316 +65.0386 7.683552 +70.0652 9.675583 +72.0445 100 +79.0542 67.047775 +95.0492 26.107335 +105.0448 10.177776 +106.0653 34.542502 +107.049 5.569319 +116.057 5.500686 +134.0717 37.495397 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.400000079840538E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0731 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +115.0554 100 +163.056 4.878282 +165.071 19.151308 + +# SampleName = 1-Methyl-1,2,3-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 +# InChIKey = HXQHRUJXQJEGER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010000100001010110010000000001101000010001000000100000001110110000100000010000101000101000001010111101000000000000000000000000000 +51.023 18.110678 +53.0385 18.803467 +55.018 8.627605 +65.0385 38.504474 +72.0444 13.962359 +78.0338 8.007741 +79.0543 70.451294 +89.0387 10.173057 +95.0492 100 +105.0448 59.229237 +106.0653 16.778392 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0036 6.487896 +52.0191 0.314887 +63.024 0.232018 +64.0193 2.551667 +78.035 0.396209 +88.0192 1.653337 +89.0272 2.810553 +102.035 10.331325 +103.0428 56.914373 +104.0507 19.416535 +120.0455 4.018298 +132.0568 100 + +# SampleName = 1-Methyl-1,2,3-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 +# InChIKey = HXQHRUJXQJEGER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010000100001010110010000000001101000010001000000100000001110110000100000010000101000101000001010111101000000000000000000000000000 +56.0495 15.110505 +70.0652 5.321965 +72.0444 90.908595 +134.0712 100 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +50.0151 0.934074 +51.0229 0.626455 +53.0022 1.266739 +53.9975 0.369716 +56.0495 2.108816 +61.0072 0.145478 +62.015 0.76252 +63.0229 5.80022 +64.0306 0.153293 +65.0385 95.89524 +85.0759 0.627972 +89.0385 0.262656 +90.0463 0.134876 +91.0542 100 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011035999989417178 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.1549 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +50.0035 35.433011 +65.0145 15.989634 +65.9985 27.024583 +127.0067 100 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001879999985021641 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1659 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +53.0023 0.40919 +53.0386 0.805696 +53.9974 0.133444 +55.0291 22.696199 +55.0543 8.070801 +56.0131 2.413668 +56.0369 19.084373 +56.0495 3.051066 +57.0448 0.885894 +58.0288 4.035321 +58.0652 18.245118 +67.9893 0.136048 +69.0084 5.711067 +69.0448 40.396997 +69.9924 5.412898 +70.0526 19.965335 +71.0604 100 +72.0444 2.056184 +80.0243 0.126124 +81.0322 0.461847 +83.024 11.223462 +85.0761 24.283819 +96.0557 0.668805 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +50.0151 2.162017 +51.0229 2.838089 +53.0022 2.974667 +53.9974 0.885584 +56.0494 1.12331 +61.0073 0.423828 +62.0151 2.413636 +63.0229 10.743434 +65.0385 100 +67.9892 1.062472 +78.0086 0.207513 +85.076 0.44184 +89.0386 0.671925 +91.0542 41.251609 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001879999985021641 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.1659 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +55.0291 0.217734 +55.0543 3.843386 +56.0369 0.3186 +57.0447 0.314197 +58.0287 0.690049 +58.0652 0.638068 +69.0083 0.362152 +69.0447 0.163513 +69.9924 0.282719 +70.0526 0.205279 +71.0604 100 +72.0444 3.541422 +83.024 6.092521 +83.0855 3.004674 +85.076 59.510651 +96.0558 0.189172 +101.0346 7.910583 +114.0663 6.888325 +115.0504 0.139126 +126.0299 0.194294 +128.0819 1.754936 +140.0456 0.155888 +171.0877 89.818531 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +51.023 0.150743 +58.0652 0.35451 +65.0385 0.31555 +89.0383 0.155612 +90.0463 0.1277 +91.0542 100 +119.0855 66.305029 +150.1276 32.98555 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.0651 0.364901 +65.0384 0.312438 +77.0383 0.149289 +89.0384 0.145656 +90.0462 0.149002 +91.0542 100 +119.0855 66.815472 +150.1276 33.710309 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02003999992439276 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.099 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +118.0295 0.705849 +133.0407 0.557122 +209.0722 0.149779 +252.0772 1.192449 +310.1001 0.238841 +328.109 82.650828 +372.0988 100 + +# SampleName = Valganciclovir +# InChI = InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 +# InChIKey = WPVFJKSGQUFQAP-GKAPJAKFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00819599995338649 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1579 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000011000001011011110111100011110011110110001100110100001011111001101011101011110111010111111111111111111000000000000000000000000000 +65.0145 2.788278 +65.9985 0.678868 +66.0097 3.470997 +67.0302 1.268798 +78.0098 0.21783 +82.0411 2.53017 +90.0098 0.284851 +92.0254 8.114232 +94.0411 0.767076 +106.0285 0.184084 +107.0364 8.207655 +108.0204 5.256594 +116.0718 100 +118.0412 0.158039 +119.0363 29.510319 +120.0203 1.886819 +120.0568 1.101026 +126.0309 25.422715 +133.0156 46.391152 +134.036 22.633803 +135.0313 1.435123 +136.0516 0.122847 +144.0315 1.188925 +145.0519 0.499171 +149.0345 0.235036 +150.0421 41.943796 +151.0261 5.076686 +162.0421 27.165516 +164.0577 0.199828 +176.0576 4.203823 +188.0579 0.799132 +206.0683 1.464564 +236.0788 0.551001 +254.089 1.007522 + +# SampleName = Dichlofluanid +# InChI = InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = WURGXGVFSMYFCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020828000003803027 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.9696 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000000000100101100000100100110010001000010100001100000001100110000100001000010100000100111100000101000111000001011111111000000000000000000000000000 +77.0384 0.211754 +91.0414 0.114243 +110.0167 0.466048 +121.0885 3.510026 +123.0135 7.407606 +125.9871 2.253562 +176.9892 0.226818 +188.9809 0.142028 +199.0534 0.354734 +223.9497 100 +254.994 0.139419 +269.0077 1.182155 +332.9695 0.716077 + +# SampleName = Norfluoxetine +# InChI = InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 +# InChIKey = WIQRCHMSJFFONW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025208000010934484 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1257 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000100100010110001110000100010011100001010001000011101101111011110011111000000000000000000000000000 +105.0698 1.336642 +134.0965 100 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +132.0555 0.186814 +133.0631 0.167175 +160.0505 100 +192.0768 9.83248 + +# SampleName = Dichlofluanid +# InChI = InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = WURGXGVFSMYFCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020828000003803027 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.9696 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000000000100101100000100100110010001000010100001100000001100110000100001000010100000100111100000101000111000001011111111000000000000000000000000000 +51.023 0.137523 +77.0384 1.102783 +91.0415 0.125987 +92.0164 0.245066 +95.0491 8.29295 +96.0028 3.41379 +97.0107 0.322167 +98.9842 0.560782 +100.9356 0.129096 +105.0447 1.672491 +109.0106 0.182524 +110.0166 0.252286 +120.0807 0.531397 +121.0888 0.30928 +122.006 3.171947 +123.0137 100 +125.987 0.330798 +127.9925 0.169757 +153.0043 0.185564 +154.012 0.12873 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02003999992439276 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.099 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +90.0349 6.435537 +93.0346 4.363596 +102.0349 0.191631 +115.0303 0.363295 +117.0461 1.028086 +118.0299 100 +121.0295 0.955723 +131.0375 0.451303 +132.0329 1.557794 +133.0408 3.521334 +166.0661 0.260083 +169.0656 0.246082 +180.0581 0.148946 +180.0694 0.117197 +191.0616 0.187736 +194.061 0.964788 +206.0485 0.134452 +209.0721 0.172322 +218.0721 0.120855 +222.056 0.19138 +223.064 0.216044 +234.0674 0.182698 +252.0777 5.273758 + +# SampleName = Dichlofluanid +# InChI = InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = WURGXGVFSMYFCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020828000003803027 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.9696 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000000000100101100000100100110010001000010100001100000001100110000100001000010100000100111100000101000111000001011111111000000000000000000000000000 +77.0383 0.537508 +92.0164 0.323578 +95.0491 1.685896 +96.0028 0.976195 +97.0107 0.147936 +98.9842 0.478792 +105.0448 0.419 +110.0165 0.230379 +120.0807 0.277386 +121.0887 0.480762 +122.0059 0.754952 +123.0137 100 +125.9871 0.53417 +153.0041 0.244055 + +# SampleName = N-(2,4-dimethylphenyl)formamide +# InChI = InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) +# InChIKey = JOFDPSBOUCXJCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03997199999616896 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0913 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010100001010000001000000101000100001000011000001110111111000000000000000000000000000 +50.0151 2.885949 +51.023 3.057224 +53.0386 5.715595 +54.0338 0.223103 +55.0179 0.461338 +55.0543 0.354853 +63.0229 0.656127 +64.0308 0.375238 +65.0386 2.787369 +66.0464 0.8796 +67.0416 0.602663 +67.0543 0.64537 +77.0386 13.837743 +78.0338 0.502189 +78.0464 0.833012 +79.0542 20.794928 +80.0494 2.443972 +80.062 0.463447 +81.0335 0.506046 +89.0386 6.767559 +90.0465 3.73865 +91.0543 2.029625 +92.0495 0.542821 +94.0414 0.330977 +95.0492 21.300015 +96.0444 0.752 +102.0465 0.39352 +103.0542 3.247122 +104.0494 0.212418 +104.0621 0.210374 +105.0448 10.784598 +105.0699 0.740841 +106.0652 100 +107.0491 1.858741 +107.073 8.164808 +108.057 0.438776 +117.0574 1.715963 +120.0808 0.486523 +130.0652 0.170506 + +# SampleName = Norfluoxetine +# InChI = InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 +# InChIKey = WIQRCHMSJFFONW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025208000010934484 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1257 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000100100010110001110000100010011100001010001000011101101111011110011111000000000000000000000000000 +105.07 100 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03964399996903012 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1565 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +71.0855 0.218716 +130.0408 0.831374 +174.0307 5.459408 +244.109 100 +328.0618 0.113144 +346.0712 0.141188 +360.1561 1.680851 + +# SampleName = Benserazide +# InChI = InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) +# InChIKey = BNQDCRGUHNALGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0939 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000111000000000000001001000001110101000011110110100100010000111110001010010101100010000001110111010101111011111011111000000000000000000000000000 +55.0188 1.729836 +65.0397 1.337949 +69.0346 0.251355 +71.0251 22.309413 +81.0345 4.328237 +86.0359 5.242428 +88.0516 21.146478 +97.0295 0.505554 +109.0295 100 +118.0623 1.149032 +125.0244 2.161338 +137.0243 4.73067 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045483999969064826 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.088 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +57.0335 2.542816 +59.0492 0.605495 +61.0284 0.771403 +69.0083 0.673795 +69.0335 2.84215 +70.04 6.289986 +71.0127 1.363363 +73.0284 2.772078 +85.0284 3.207397 +87.044 0.689777 +95.0352 2.001745 +96.0192 1.24857 +97.0284 1.644465 +103.0389 0.580441 +113.0458 100 +114.0297 45.236599 +115.0388 1.915247 +116.0337 0.112942 +125.9974 0.501745 +133.0496 0.902209 +144.0026 0.104207 +144.008 1.340947 +162.0184 0.421073 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +78.035 56.95983 +105.022 8.208427 +106.0299 61.167707 +122.0248 1.172813 +134.0361 100 + +# SampleName = Norfluoxetine +# InChI = InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 +# InChIKey = WIQRCHMSJFFONW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025208000010934484 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1257 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000100100010110001110000100010011100001010001000011101101111011110011111000000000000000000000000000 +105.07 100 +259.093 6.118936 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +56.0496 0.129824 +58.0652 100 +67.0544 0.427787 +69.0699 0.91334 +79.0543 1.310859 +81.07 1.631914 +91.0543 1.91161 +93.0699 1.049452 +99.0805 0.106822 +105.0702 0.113775 +107.0492 0.395648 +107.0856 1.298636 +109.0649 0.459662 +117.0699 0.116301 +119.0857 0.276976 +121.0649 28.633885 +131.0494 0.118235 +132.0571 0.796415 +133.065 0.122798 +135.0805 1.612237 +141.0701 0.251906 +144.0572 0.322307 +145.0649 0.332974 +147.0805 12.746163 +152.1436 0.243139 +158.0727 0.7014 +159.0806 3.515205 +160.0883 0.115221 +161.0963 0.454721 +163.0992 0.475702 +173.0962 4.591789 +177.115 0.66187 +178.123 0.454523 +183.1172 0.281027 +187.1124 0.401312 +215.1432 1.444281 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +53.0386 0.112483 +55.0179 0.285177 +56.0495 43.4812 +57.0335 0.320708 +58.0651 0.123109 +74.06 70.448049 +77.0384 0.36047 +79.0542 1.309993 +89.0386 1.491191 +91.0542 6.337601 +93.0699 5.543982 +94.0652 0.265974 +95.0492 0.410511 +103.0542 0.754043 +105.0336 0.402669 +105.0447 0.25378 +105.0699 4.214763 +106.0652 3.210594 +107.0491 8.231914 +108.081 0.102585 +115.0543 2.688314 +116.0494 0.438574 +117.0336 0.635228 +117.0574 0.655489 +117.0699 8.039625 +119.0492 8.483534 +119.0855 0.512204 +121.0648 13.284337 +122.06 2.678131 +131.0491 1.007918 +132.057 0.131111 +133.0648 54.175859 +134.06 6.45836 +135.044 0.563342 +135.0804 0.106811 +136.0758 0.656399 +137.0597 0.779385 +144.0567 0.320186 +144.0809 0.822989 +145.0648 100 +147.044 6.772542 +147.0805 0.74656 +152.0707 2.188129 +155.0604 0.775297 +161.0598 1.086079 +162.0662 4.921774 +162.0914 4.014405 +163.0754 1.738548 +164.0706 4.946267 +172.0756 0.120958 +173.0598 4.307674 +178.0863 7.782629 +180.102 0.307245 +182.0813 0.978799 +190.0863 4.600016 +208.0968 1.590621 +225.1231 0.316422 + +# SampleName = 1-Methyl-1,2,3-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 +# InChIKey = HXQHRUJXQJEGER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010000100001010110010000000001101000010001000000100000001110110000100000010000101000101000001010111101000000000000000000000000000 +56.0495 14.766776 +72.0444 94.029906 +134.0714 100 + +# SampleName = Benserazide +# InChI = InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) +# InChIKey = BNQDCRGUHNALGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0939 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000111000000000000001001000001110101000011110110100100010000111110001010010101100010000001110111010101111011111011111000000000000000000000000000 +71.025 0.458692 +86.036 3.133659 +88.0516 4.802706 +109.0295 3.785962 +118.0623 56.192607 +125.0244 3.731205 +137.0243 100 +256.0937 2.427638 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +50.0151 14.033692 +51.023 39.557797 +52.0308 0.358465 +53.0022 2.571855 +53.0386 16.63218 +54.0339 0.355967 +55.0179 5.561337 +56.0495 8.575424 +61.0072 1.755017 +62.0151 10.654816 +63.0229 100 +65.0386 47.408337 +66.0464 1.508741 +67.0417 1.668748 +67.0541 0.420265 +67.9892 0.328668 +74.06 0.918818 +75.0229 1.681429 +76.0308 0.478501 +77.0385 29.30407 +78.0339 0.940018 +78.0464 3.941389 +79.0542 8.753927 +80.0494 1.212831 +81.0335 3.146506 +89.0386 61.462909 +90.034 0.425758 +90.0464 2.300592 +91.0543 27.835726 +93.0574 0.254958 +95.0492 48.543696 +96.0444 0.435684 +102.0464 1.198692 +103.0542 1.465211 +104.0495 1.047441 +105.0448 26.956859 +107.0491 13.899944 +114.0465 0.197184 +115.0543 22.912835 +116.0621 0.294243 +117.0572 0.947426 +126.0464 0.210642 +135.0552 0.715753 +144.0572 0.298804 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0152 41.012901 +51.023 100 +52.0182 2.256844 +52.0308 0.802425 +53.0022 3.432497 +53.0386 22.501501 +53.9975 0.657266 +54.0338 2.507624 +54.0465 0.216738 +55.0178 0.858203 +56.0496 0.206093 +62.0151 2.504304 +63.0229 13.376004 +64.0181 1.217882 +64.0308 2.57215 +65.0022 3.473219 +65.026 1.278014 +65.0386 6.266503 +66.0339 1.386796 +66.0464 2.312484 +67.0417 4.799842 +75.0229 0.918725 +77.0386 45.494012 +78.0338 1.652018 +78.0464 3.220744 +79.0542 3.318998 +80.0495 2.654531 +81.0335 1.764155 +89.0386 0.702328 +91.0417 2.243605 +92.037 0.136807 +94.0414 0.710561 +95.0492 46.950511 +96.0443 0.813382 +104.0495 2.29936 +105.0448 25.9291 +106.0416 0.127795 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045483999969064826 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.088 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +57.0335 1.076651 +59.0492 0.148371 +61.0284 0.336926 +69.0083 0.142557 +69.0335 0.622973 +70.04 1.183799 +71.0128 0.295341 +73.0284 1.513447 +85.0284 1.963209 +87.044 0.470306 +95.0352 0.48059 +96.0191 0.547144 +97.0284 0.816726 +103.039 0.561344 +113.0458 100 +114.0296 9.626995 +115.0388 2.666056 +133.0495 3.894514 +144.0081 0.151738 +167.005 0.19481 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0036 100 +63.0115 18.465109 +63.024 2.570985 +64.0192 12.110534 +88.0193 85.035956 +89.027 12.47021 +103.0427 14.459833 +132.0568 4.789806 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +102.0349 0.713778 +103.0428 3.547064 +104.0506 2.310191 +120.0456 0.593585 +132.0568 100 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03696400005992473 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1695 +# NumPeaks = 161 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +50.0151 0.703531 +51.0229 0.685267 +52.0182 0.289488 +53.0386 2.87075 +54.0338 0.995169 +55.0542 2.645123 +57.0699 0.856093 +60.9839 0.585098 +61.9792 0.100309 +63.0228 0.633496 +65.0384 0.44721 +67.0416 0.477889 +67.0542 1.045388 +74.9994 0.133805 +75.0228 0.413167 +75.9948 0.149853 +77.0385 4.044159 +78.0338 0.648246 +79.0289 0.311262 +79.0542 1.958151 +80.0494 7.891277 +81.0334 0.161719 +81.0698 0.558248 +82.0651 0.153567 +83.0854 0.431647 +84.0808 0.50824 +87.9948 1.029453 +89.0026 1.4628 +89.0384 0.623316 +90.0464 0.154787 +91.0542 0.681767 +93.0447 0.406808 +93.0572 0.602884 +95.0491 8.469297 +96.0444 1.340472 +102.0105 1.607732 +102.0337 0.701433 +103.0543 0.623844 +104.0494 0.708997 +105.0447 4.327603 +107.0603 0.740901 +108.0807 1.412568 +113.0385 0.861531 +114.0337 0.120652 +114.0464 0.524317 +115.0057 0.423403 +115.0542 3.896096 +116.0495 0.73087 +117.0573 1.118278 +120.0443 0.497409 +122.06 0.113757 +125.0385 0.332308 +126.0462 0.265795 +127.0542 1.604544 +128.0494 2.281896 +128.062 1.116137 +129.0214 0.955114 +129.0446 2.877301 +129.0574 0.262037 +129.0697 0.516242 +130.04 2.186361 +130.0652 0.270121 +131.0603 0.160363 +135.0916 0.524075 +138.0462 0.988782 +139.0542 4.717829 +140.0494 12.065903 +141.0213 0.751205 +141.0571 1.17063 +141.0696 0.341431 +142.0292 10.145503 +144.0574 0.300932 +145.0647 2.201847 +146.06 0.607625 +149.0383 0.101685 +150.0464 1.635277 +151.0542 7.622266 +152.062 67.349231 +153.0573 2.383431 +153.0698 17.213128 +154.0651 3.812653 +155.0492 0.462378 +155.0603 4.487417 +155.0854 0.314475 +156.0569 0.352051 +162.0464 0.498135 +163.0542 17.703865 +164.0495 8.70267 +164.0618 4.523655 +165.0698 36.346694 +166.0651 6.295708 +166.0776 0.608486 +167.0729 6.192402 +168.057 1.736571 +168.0682 1.840505 +169.0647 22.515749 +170.0599 1.623105 +171.0684 0.592965 +176.0492 0.126986 +176.0619 0.328273 +177.0573 11.248711 +178.0651 20.576268 +178.0769 3.903398 +179.0607 10.24963 +179.0728 33.088286 +180.0807 31.121699 +181.0759 1.614373 +182.06 0.875926 +183.0678 2.048537 +183.0803 0.278498 +185.0472 0.480575 +187.0539 0.48883 +188.0494 1.62033 +189.0573 3.913625 +189.0695 0.590127 +190.065 33.12365 +191.0602 4.557772 +191.0728 3.982535 +192.0681 22.21207 +192.0805 2.710553 +193.0521 1.072651 +194.06 2.342974 +196.0521 0.504685 +196.0756 6.303844 +201.0574 0.283487 +202.0646 0.11344 +203.0727 0.31174 +204.0556 0.574512 +204.0679 0.248662 +204.0807 0.331114 +205.076 100 +206.0838 8.625113 +207.0679 1.453751 +207.0916 1.244961 +211.0628 1.106405 +212.0501 0.103023 +213.0572 0.156251 +214.0651 6.564893 +215.0602 1.012677 +215.0726 0.537646 +216.0805 1.248451 +217.0768 0.216281 +217.0884 0.421613 +218.0839 0.32317 +219.0912 0.133652 +220.0755 0.265539 +221.0469 0.643447 +221.0712 0.113018 +229.0756 0.507765 +231.0914 0.111212 +239.0599 0.85599 +240.0681 0.492011 +241.0761 0.993811 +242.0835 0.676673 +243.0914 0.119137 +253.0757 0.151213 +256.0866 0.131921 +257.0949 0.15808 +259.0864 0.307609 +280.0878 0.453935 +281.0954 0.136049 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0036 0.127463 +52.0192 0.96511 +78.0349 19.290791 +105.0221 0.952757 +106.0298 33.408434 +108.0218 0.123132 +122.0248 0.535241 +134.036 100 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045483999969064826 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.088 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +55.0179 0.478542 +57.0335 2.876133 +59.0492 0.278068 +61.0284 1.134618 +69.0083 5.965726 +69.0335 3.098701 +70.04 16.18134 +71.0127 3.972718 +73.0284 1.519929 +85.0284 1.641114 +95.0352 1.56533 +96.0192 1.641516 +97.0283 0.124358 +113.0458 9.695459 +114.0297 100 +116.0339 0.277106 +125.9974 0.836108 +144.0081 2.368239 +162.0186 0.616491 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +52.0181 0.101451 +53.0386 0.901597 +78.0464 0.544859 +80.0495 1.881602 +91.0417 5.64914 +108.0445 0.100856 +119.0479 2.916389 +136.0506 100 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006516000013334633 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0735 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +68.0254 100 +89.0244 0.988006 +111.0313 59.614566 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03696400005992473 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1695 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +171.0683 2.558645 +178.0774 0.171076 +183.0682 0.150011 +189.0787 0.400077 +192.0805 1.799204 +195.0916 0.123256 +206.0965 0.117428 +207.0916 28.142389 +235.0977 4.459656 +253.1081 0.14109 +258.1025 0.56162 +294.0792 0.38966 +324.1494 0.220917 +341.176 3.563539 +362.1417 2.445733 +376.1452 0.138857 +377.1528 39.998415 +380.1529 0.214246 +405.1588 100 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02122399999393565 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0567 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0036 100 +51.0241 2.154869 +63.0115 15.445112 +88.0193 68.395012 +89.0272 4.027125 + +# SampleName = Losartan +# InChI = InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +# InChIKey = PSIFNNKUMBGKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03696400005992473 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1695 +# NumPeaks = 152 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110110101000100111100100100010101101110101110111011110010011100101101101101011110111111000000000000000000000000000 +50.0151 0.458011 +51.0229 0.423149 +52.0181 0.127366 +53.0386 2.316875 +54.0337 0.506748 +55.0542 2.512969 +57.0699 0.690503 +60.9839 0.316328 +63.0228 0.143162 +65.0385 0.300934 +67.0416 0.349365 +67.0542 1.010257 +74.9995 0.104632 +75.9947 0.142815 +77.0385 2.799433 +78.0338 0.35075 +79.0291 0.323882 +79.0542 3.487083 +80.0494 8.415016 +81.0335 0.152999 +81.0698 0.91597 +82.0651 0.279731 +83.0854 0.721807 +84.0807 0.496238 +87.9948 0.698461 +89.0027 0.757234 +89.0384 0.116579 +91.0541 0.700805 +93.0447 0.350292 +93.0573 0.26665 +94.0649 0.102586 +95.0491 6.653332 +96.0444 1.017001 +102.0105 2.221701 +103.0542 0.324896 +104.0495 0.869883 +105.0447 3.831632 +107.0603 0.555988 +108.0807 2.22162 +115.0058 0.560401 +115.0541 1.562634 +116.0495 0.637218 +117.0572 0.826687 +120.0444 0.14448 +122.06 0.384094 +127.0543 0.55783 +128.0134 0.10754 +128.0496 0.63597 +128.062 0.444782 +129.0213 2.049343 +129.0446 3.805441 +129.0699 0.402263 +130.0398 0.955025 +130.0651 0.126431 +131.0602 0.176832 +135.0917 1.389902 +139.0541 1.665672 +140.0494 6.919605 +141.0213 0.401586 +141.0573 0.528212 +141.0698 0.375089 +142.0292 15.294744 +144.0575 0.838863 +145.0647 0.974409 +146.0601 0.156973 +147.0551 0.105349 +150.0459 0.177377 +151.0541 4.819822 +152.062 39.531739 +153.0698 25.705507 +154.0651 2.833637 +155.0603 2.198023 +155.0853 0.618522 +163.0542 10.032002 +164.0494 2.895578 +164.0619 2.048504 +165.0575 2.387966 +165.0699 27.419578 +166.0652 4.075001 +166.0775 1.864443 +167.0729 8.10557 +168.0572 0.75767 +168.0682 1.854087 +169.0648 14.958803 +170.0596 0.743027 +171.0683 4.141876 +177.0573 5.946344 +178.0651 14.417568 +178.0773 5.839199 +179.0609 7.321489 +179.0729 33.852032 +180.0807 73.863811 +181.0759 2.265718 +181.0887 0.403747 +182.06 1.169157 +183.0677 1.080069 +183.0801 0.122387 +188.0494 0.326325 +189.0571 1.978772 +189.07 0.464094 +190.0651 41.370697 +191.0602 1.673131 +191.0729 5.63842 +192.0681 35.159574 +192.0806 8.996158 +193.0521 0.421219 +194.06 5.310718 +196.0756 7.443607 +201.0577 0.10276 +202.0658 0.118575 +203.0727 0.102961 +204.0554 0.317029 +204.0678 0.126857 +204.0814 0.619855 +205.0761 100 +206.0839 34.330035 +207.0916 11.967482 +208.0757 3.156865 +211.0629 1.345428 +213.0569 0.100877 +214.065 7.728267 +215.0603 1.000281 +215.0725 0.523182 +216.0806 2.268386 +217.0887 0.631484 +218.0834 0.923889 +218.0943 0.116314 +219.092 0.544821 +220.0757 0.445285 +221.0469 0.135628 +229.0759 0.371771 +230.0842 0.10293 +231.0916 0.59556 +239.0604 0.837492 +240.0683 1.013501 +241.076 2.442551 +242.0836 1.510128 +243.0794 0.122651 +243.0911 0.623547 +253.0761 0.151542 +254.0606 0.131819 +256.0864 0.273509 +257.0947 0.394384 +258.1028 0.611761 +259.0863 1.049426 +267.0786 0.147588 +270.1025 0.136042 +280.087 0.938797 +281.0948 1.02776 +294.1025 0.307429 +297.1131 0.414715 +298.1212 0.126659 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 4.400000079840538E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0731 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +164.0631 1.642605 +165.0709 100 +167.0503 0.353782 +178.0663 0.515241 +193.0771 1.522227 +195.0454 0.302493 +208.0531 0.16468 +222.0559 0.100657 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0036 100 +52.0192 23.983528 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0036 100 +52.0192 56.6618 +78.0349 5.594575 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0319600000580067 +# MSLevel = MS2 +# IonizedPrecursorMass = 374.1135 +# NumPeaks = 167 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +53.0024 0.201384 +53.0387 1.091722 +63.023 3.933759 +65.0386 45.154353 +66.0466 0.314255 +68.0131 1.288455 +75.023 0.454211 +77.0386 0.565588 +78.0464 10.954387 +79.0418 0.425772 +80.0495 36.630422 +81.0336 16.646662 +90.0339 15.734615 +91.0417 1.312953 +92.0495 29.321032 +93.0335 2.450661 +93.0573 1.666815 +94.0288 1.780013 +94.0412 0.301018 +94.0651 0.284066 +95.0492 5.926947 +96.0444 1.058314 +102.034 0.39976 +104.0495 1.48864 +105.0335 2.671086 +105.0448 1.429507 +106.0414 1.630082 +107.0492 2.199869 +107.0605 0.997655 +108.0444 100 +109.0284 0.526298 +109.0525 0.410003 +110.0601 0.57572 +111.0441 3.650491 +115.0542 5.376345 +116.0494 0.248396 +117.0574 0.958283 +118.0287 9.609448 +118.0525 2.791388 +119.0366 5.132869 +119.0606 1.006305 +120.0444 58.24109 +121.0284 3.706057 +121.0396 1.567462 +124.052 2.088482 +127.054 0.340512 +128.0621 5.546192 +129.0699 14.394675 +130.04 1.59245 +130.0653 0.588373 +131.0603 0.450939 +132.0445 0.473997 +134.0477 0.957917 +135.0314 0.404972 +135.0552 0.983913 +136.0394 27.085103 +137.0472 4.71011 +138.0549 0.413562 +139.0389 2.378143 +139.0542 5.057176 +140.0497 2.077636 +141.0699 1.268768 +142.0652 0.326535 +143.0731 1.137149 +145.0399 0.374173 +145.0648 2.440636 +148.0394 3.218903 +149.0346 3.119327 +152.0621 6.368922 +153.0699 12.950539 +154.0499 3.834401 +154.0651 9.110511 +154.0777 4.446086 +155.0495 0.382511 +155.0604 2.74188 +155.0728 2.427947 +155.0856 1.5315 +156.068 1.562332 +156.0809 11.198013 +163.05 0.356115 +164.0494 0.94231 +165.0699 5.347095 +166.0652 19.312518 +167.073 13.036906 +168.0572 0.394481 +168.0682 5.28195 +168.0806 3.017412 +169.0647 1.678501 +169.0759 2.075993 +170.06 1.070546 +171.0805 0.400239 +178.065 1.393265 +179.06 1.094223 +179.0733 1.228539 +180.0571 0.32808 +180.0679 0.909025 +180.0807 1.138878 +181.0648 15.366163 +181.076 16.16213 +182.0603 6.237216 +182.0839 28.91712 +183.068 7.096215 +183.0918 17.256574 +184.0757 16.373 +191.0604 1.166673 +192.0681 6.098022 +193.052 0.958239 +193.0762 2.07798 +194.0601 5.236296 +194.0838 0.266098 +195.0554 0.570092 +195.0682 0.555347 +196.0756 12.628842 +197.0599 0.430252 +197.0835 1.004089 +199.0863 0.384392 +200.0704 1.704486 +206.0601 0.454063 +207.0683 1.913913 +208.0632 3.695994 +208.0757 0.983023 +209.071 14.963292 +210.0553 2.680751 +210.0788 7.957722 +211.0629 13.701314 +211.0865 9.058437 +212.0705 3.233197 +213.0659 0.422454 +221.0714 0.368743 +222.0551 2.877351 +224.0709 2.987767 +225.0549 0.371662 +225.0669 0.4615 +225.0783 4.060642 +225.0897 1.693177 +226.074 2.169325 +227.0816 4.633165 +228.0656 0.978065 +237.0659 5.382009 +238.0735 0.251849 +239.0577 7.974892 +240.0656 40.06914 +253.0732 0.362152 +253.0848 1.803589 +254.0683 0.490545 +254.0938 1.519454 +255.0767 7.277077 +257.108 0.377853 +272.1069 1.761029 +282.1028 0.374266 +283.1104 0.473628 +287.1179 0.441764 +299.1072 0.446918 +300.114 2.491977 +301.1097 0.430441 +302.1281 1.161585 +303.1126 1.955378 +310.0975 1.006488 +318.1236 1.583349 +327.1001 1.08708 +328.1087 2.196704 +330.1242 0.50416 +331.1082 4.018841 +332.1039 0.340203 +344.1032 1.186017 +346.1187 16.729573 +374.1137 20.898188 + +# SampleName = FK-506 +# InChI = InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 +# InChIKey = QJJXYPPXXYFBGM-CLAWHKJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04735199991046102 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.4893 +# NumPeaks = 378 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000000100011011010111110011001011100111101111001111011000111111010111111011111111110111000000000000000000000000000 +56.0495 0.979238 +57.0335 0.288329 +57.0699 0.562213 +59.0492 1.051568 +65.0386 0.23885 +67.0542 3.797969 +69.0335 5.035976 +69.0699 3.396378 +71.0128 0.543248 +71.0491 3.504131 +74.0964 0.411162 +75.0441 0.299207 +79.0542 6.273029 +81.0699 9.761514 +82.0651 1.080598 +83.0491 3.807434 +83.0856 1.098327 +84.0808 100 +85.0648 12.810089 +91.0542 4.382503 +93.07 11.392918 +95.0493 6.738897 +95.0856 14.129678 +97.0649 5.727026 +97.1012 0.338515 +99.0441 0.877595 +99.0805 2.464182 +101.0598 0.53728 +105.0699 10.160951 +107.0493 2.417281 +107.0856 18.925533 +109.0284 15.421755 +109.0649 8.789057 +109.1013 6.756167 +110.0601 6.752 +111.044 1.766916 +111.0805 17.832256 +112.0757 1.059902 +113.0598 1.13587 +117.0698 2.042919 +119.0492 1.234016 +119.0856 13.864906 +121.0649 4.93571 +121.1012 8.69808 +123.0442 2.943118 +123.0804 7.085005 +123.1168 0.572385 +125.0597 3.500175 +125.0961 2.261356 +127.039 1.305145 +127.0754 1.421161 +128.0707 29.858622 +129.0699 3.256699 +130.0864 57.467861 +131.0856 9.330115 +133.0647 2.008733 +133.1012 13.148709 +135.0442 1.483885 +135.0805 6.681154 +135.1169 14.625707 +136.112 0.53064 +137.0599 3.440878 +137.0962 4.767283 +137.1327 2.232572 +138.0554 0.325235 +139.0391 1.752966 +139.0754 2.992491 +139.1117 1.922806 +140.0704 0.985736 +141.0547 0.940495 +141.0699 0.9845 +141.0913 0.949501 +143.0856 10.804676 +145.1013 19.589248 +147.0805 5.004755 +147.1169 10.63805 +149.0599 2.597434 +149.0961 6.39625 +149.1327 2.453622 +150.0917 0.342046 +151.039 1.270816 +151.0756 3.004499 +151.1118 3.933693 +152.1071 6.054239 +153.0547 3.159718 +153.091 1.794711 +155.0857 1.724041 +156.0655 2.414067 +156.0937 1.244576 +157.0651 1.195626 +157.1012 9.11408 +158.1095 0.323999 +159.0803 2.663371 +159.117 14.445095 +161.0962 8.656406 +161.1326 24.432851 +163.0753 3.090743 +163.1118 9.550459 +163.1481 2.953007 +164.1069 0.253471 +165.0548 1.47502 +165.0912 2.311047 +165.1278 1.908502 +167.0704 1.06912 +167.0859 0.57747 +167.1069 2.125773 +168.1017 0.439416 +168.1384 0.477841 +169.1013 6.757121 +170.1092 0.28395 +171.0806 3.359048 +171.1169 49.762581 +173.0963 5.516359 +173.1326 13.754328 +175.0755 4.872457 +175.1118 5.452047 +175.1482 7.448666 +176.1072 0.250822 +177.0552 0.364014 +177.0912 3.310699 +177.1274 3.724545 +178.0863 0.348368 +179.0703 1.661954 +179.0854 0.305882 +179.1068 2.230418 +179.1432 3.268318 +180.1019 12.385824 +181.0863 0.425995 +181.1011 2.992809 +181.1227 1.852525 +182.1181 0.242064 +183.117 8.05944 +184.1247 0.334736 +185.0964 2.714192 +185.1326 22.64923 +186.1405 0.429174 +187.0755 1.036734 +187.1118 5.924484 +187.1482 12.992996 +189.091 6.468156 +189.1275 30.802684 +190.1227 0.911924 +191.0702 0.523117 +191.1068 1.844155 +191.143 3.749267 +192.102 30.414196 +193.0862 1.161898 +193.101 2.405874 +194.1097 0.35808 +195.117 7.617941 +196.0971 1.621763 +196.1335 3.676584 +197.081 1.342969 +197.0959 1.558262 +197.1325 8.713937 +199.0753 1.014555 +199.1119 4.842226 +199.1482 10.16759 +201.0911 1.387434 +201.1275 8.398626 +201.1635 2.712603 +203.1072 1.696847 +203.1433 22.335614 +204.1018 0.587536 +205.0865 0.925203 +205.1225 2.152049 +205.1589 1.715706 +206.1096 0.264384 +206.1179 2.45507 +207.1019 1.260468 +207.117 6.472076 +207.138 6.994381 +208.097 19.936627 +209.0963 1.294585 +209.1328 5.45346 +210.1127 5.192042 +210.14 0.32354 +211.112 6.868511 +211.1482 4.392215 +213.0911 0.972104 +213.1276 17.677072 +213.1639 4.625379 +214.1359 0.290554 +215.107 2.101087 +215.1432 9.571013 +217.086 1.022325 +217.1224 1.983198 +217.1588 5.209136 +218.1177 1.43158 +218.167 1.538697 +219.1018 1.126157 +219.1167 0.265867 +219.1381 1.478587 +219.1746 3.678421 +220.097 30.180255 +221.1329 2.40824 +221.1538 12.745458 +222.1128 2.078343 +223.1121 2.577091 +223.1482 6.260668 +224.1283 9.991429 +225.0912 0.470565 +225.1274 4.201185 +225.1638 3.357388 +226.1075 1.583338 +226.1348 0.283137 +227.1068 1.436383 +227.1432 5.687153 +227.1795 5.61719 +228.152 0.347521 +229.1224 5.096439 +229.1588 3.894809 +231.1383 8.445068 +231.1748 1.900415 +232.1338 1.888548 +233.1183 0.287552 +233.1326 1.270145 +233.1538 2.02904 +234.1127 35.775372 +235.1119 1.165465 +235.1481 2.000256 +236.092 6.131089 +236.1285 3.237204 +237.0914 1.011942 +237.1271 2.200222 +237.1639 6.221254 +238.1077 5.343164 +239.1067 2.61654 +239.1428 2.717971 +239.1796 4.88722 +241.1223 2.188144 +241.1588 4.895943 +243.1375 0.985736 +243.1742 1.92217 +245.1322 0.408937 +245.1538 4.507949 +246.1128 2.630243 +247.1484 4.019125 +248.0921 6.319965 +248.1283 1.915813 +249.1639 13.180989 +250.1074 2.179244 +251.1067 0.357197 +251.1433 2.094235 +251.1793 2.262204 +253.1224 1.443305 +253.1588 3.037838 +254.1025 13.815779 +255.1372 0.897585 +255.1746 10.392101 +257.1177 1.89872 +257.1536 1.031402 +257.1903 3.042076 +259.1478 0.535867 +259.1697 1.301436 +261.1641 1.83363 +262.1076 7.006636 +263.1428 0.900481 +263.1644 2.19217 +263.1795 2.577692 +265.1588 15.853578 +265.1954 1.326017 +266.1024 23.378564 +267.1381 1.467957 +267.1744 10.238754 +269.1535 1.599831 +269.191 1.835714 +273.1635 0.933396 +275.1432 2.118569 +275.1797 1.389694 +277.1223 0.357974 +277.159 1.906595 +277.1957 0.451212 +278.1023 2.286926 +279.1744 1.927609 +280.1183 2.108044 +281.1902 5.785017 +283.1695 15.894334 +285.185 5.699337 +286.1441 2.214102 +289.1588 0.35967 +289.1954 2.090244 +290.1022 0.54844 +291.1744 2.835047 +291.2108 1.320578 +292.1178 1.782138 +293.1538 14.546314 +293.1899 1.161333 +294.1334 0.539964 +295.1704 3.111757 +297.1848 1.89208 +299.2006 4.185857 +301.1942 0.702246 +303.211 1.188845 +304.1172 1.919345 +304.1547 1.004172 +306.134 2.616117 +307.206 2.045816 +309.185 4.77191 +309.2208 0.370795 +310.1281 1.081799 +311.1644 13.134724 +313.2159 0.478265 +315.1954 2.697028 +317.2113 3.386913 +319.1694 4.163678 +321.221 0.963734 +322.1288 0.48049 +327.1955 5.167144 +329.1747 3.536022 +331.2428 0.581461 +332.1496 5.484821 +336.1442 0.569453 +337.1799 6.117386 +338.1587 0.413776 +339.1598 3.674394 +343.1904 5.394127 +346.1653 1.570977 +349.2525 2.630455 +355.1907 3.589068 +362.1603 1.341309 +368.1857 0.384674 +372.1799 0.403145 +375.2166 2.83699 +386.1954 2.282688 +394.2381 8.42974 +399.2896 2.025649 +404.222 1.773309 +407.2928 0.278476 +412.2483 1.675621 +413.2665 23.573338 +414.2699 21.976015 +422.2327 9.411027 +424.2473 0.386228 +426.2649 2.438048 +440.2434 3.97851 +448.2483 0.96052 +450.2282 1.025892 +458.29 3.561344 +465.246 0.346673 +466.2596 2.940363 +468.2379 2.247088 +470.2906 2.143997 +472.2697 1.123473 +476.2991 0.285009 +479.2942 1.941489 +480.2746 0.337102 +482.2541 0.346179 +484.2692 1.049519 +486.2844 3.622973 +488.3012 1.715883 +494.2526 0.55455 +498.284 0.92047 +500.2638 3.43498 +502.3152 1.901757 +504.2962 0.909663 +511.3206 0.501503 +512.2629 1.142792 +512.3007 1.33919 +514.2795 1.037441 +514.3163 3.28799 +516.297 0.510474 +526.2795 0.376975 +529.3307 1.065518 +530.3103 1.818408 +532.2921 1.96833 +544.2904 0.545614 +548.3199 0.314181 +558.3067 2.486926 +561.3575 0.453295 +576.3161 1.223597 +579.3665 0.5139 +658.4097 0.322516 +672.4301 0.364579 +700.4212 0.380471 +706.4677 1.556214 +736.4414 0.514323 +768.467 0.488507 + +# SampleName = 1-Methyl-1,2,3-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 +# InChIKey = HXQHRUJXQJEGER-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010000100001010110010000000001101000010001000000100000001110110000100000010000101000101000001010111101000000000000000000000000000 +50.0151 11.018378 +51.023 100 +53.0386 23.340049 +63.0229 14.809028 +65.0385 49.969165 +77.0386 20.523784 +78.0338 15.125601 +79.0543 26.464663 +89.0387 20.556675 +95.0491 89.425647 +105.0449 53.299346 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04394799998408416 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9809 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +57.9757 32.236541 +61.9706 9.225154 +63.9624 2.977775 +66.0098 0.331888 +68.0016 0.125714 +72.9866 2.216576 +77.9656 1.132797 +79.9812 28.792459 +83.0251 100 +115.0086 0.285811 +115.9925 0.538906 +142.0081 0.417353 +220.9814 0.328179 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04552400002921786 +# MSLevel = MS2 +# IonizedPrecursorMass = 546.2279 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +79.9574 0.49148 +91.0427 2.584649 +92.0506 31.130799 +107.0377 17.817618 +108.0455 2.6035 +132.0693 1.858759 +155.0046 6.783983 +156.0125 100 +189.1403 0.531421 +227.0858 7.226714 + +# SampleName = N,N-Dimethyldipropylenetriamine +# InChI = InChI=1S/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3 +# InChIKey = OMKZWUPRGQMQJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023671999969110402 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000010000010101110001001000000100010001001100110100010000011010000001000100001110101011010110000000000000000000000000000000 +58.0652 6.330631 +70.065 0.366717 +86.0965 100 +87.0917 0.475713 +98.0965 10.491218 +103.123 0.51192 +115.123 37.850756 +143.1543 2.280723 +160.1809 95.339733 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03053600005387125 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.2398 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +59.0138 5.608393 +78.0349 10.786162 +92.0506 1.719833 +93.0346 6.855978 +106.0299 17.777334 +107.0377 0.800388 +108.0455 0.771211 +118.0299 7.196961 +119.0502 3.866864 +120.0455 1.406611 +133.0535 0.753687 +134.0249 48.604341 +134.0611 54.153095 +135.0451 3.924697 +148.0403 0.794675 +148.0768 2.902821 +149.0482 7.193174 +150.0559 2.616325 +160.0404 34.705079 +161.0608 6.158982 +162.0561 1.828734 +162.0922 0.793748 +163.0764 0.46847 +174.0561 4.876501 +175.0638 1.955261 +176.0356 43.87891 +176.0714 100 +188.0718 1.894494 +190.0874 29.113907 +203.0463 0.325262 +204.1029 3.770836 +207.0538 0.555917 +219.0775 0.140977 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.0652 0.151542 +65.0385 1.86061 +79.0543 0.134719 +91.0542 100 +119.0854 0.321527 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04394799998408416 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9809 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +57.9757 51.190037 +61.9706 40.087772 +63.9624 17.79489 +66.0097 0.817988 +68.0015 0.667145 +72.9866 1.519157 +77.9655 1.86857 +79.9812 31.511386 +83.0251 100 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038291999999273685 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1757 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +53.0023 2.120082 +53.9976 0.341086 +67.0542 2.447161 +67.9894 0.204539 +69.0699 58.852897 +86.0964 51.635564 +117.0572 1.773116 +130.0653 1.327393 +131.0603 9.000289 +132.0682 100 +143.0603 2.361017 +144.0682 27.907566 +145.076 15.770393 +157.0758 1.301505 +159.0678 3.588148 +160.063 40.882053 +161.071 0.258965 +172.063 6.579104 +173.0709 1.990977 +174.0549 1.581609 +174.0787 9.937888 +175.0865 55.113357 +185.0711 1.140119 +186.0788 3.726902 +187.0865 13.741041 +198.079 0.265743 +198.115 1.250805 +199.0867 0.999891 +200.0947 0.31422 +201.1019 0.332957 +226.1102 1.099005 +241.1334 2.706315 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04552400002921786 +# MSLevel = MS2 +# IonizedPrecursorMass = 546.2279 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +91.0428 66.094845 +92.0506 69.85573 +93.0346 4.787701 +107.0377 100 +108.0453 6.160014 +156.0125 36.592298 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1013 +# NumPeaks = 64 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +68.0494 6.787851 +70.0651 0.669504 +72.998 0.685498 +74.0059 0.532102 +79.0542 0.933063 +82.0651 0.324102 +91.0542 2.811409 +106.0651 61.475979 +109.0759 0.111869 +112.0215 0.830683 +114.0008 8.017792 +114.055 1.043235 +117.0571 0.161505 +118.0412 0.543493 +118.0651 4.455653 +119.0491 1.572933 +123.0264 0.124425 +126.0372 0.501398 +126.0549 0.886047 +128.0496 0.106401 +132.081 0.15312 +133.076 0.758128 +134.06 0.743856 +139.0325 0.114559 +140.0342 3.527495 +141.0484 0.376606 +142.0559 0.167203 +146.06 2.886292 +147.0265 0.366264 +150.0372 0.799909 +158.0271 100 +160.0426 1.291742 +161.071 0.931889 +162.0371 1.392979 +164.0528 4.332288 +167.0273 0.526581 +170.0272 0.102712 +173.0712 0.313371 +174.055 57.472801 +178.0322 2.004289 +185.0378 0.953425 +186.0457 3.466043 +187.0538 0.480441 +190.0321 1.430956 +190.0977 0.347969 +191.04 2.625506 +191.0815 0.163338 +192.0477 12.538814 +207.0587 0.823944 +214.0686 0.52963 +218.0271 0.453263 +229.08 0.149005 +229.0977 0.152552 +231.0948 0.17776 +242.0636 0.723537 +242.1291 0.393321 +257.0745 0.962994 +257.0919 0.512791 +259.0905 0.148856 +274.1008 0.142016 +286.0533 0.650097 +286.1193 0.11818 +287.0851 0.380898 +303.0799 0.174981 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1013 +# NumPeaks = 80 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +58.995 0.231386 +62.0059 0.123117 +68.0495 27.154548 +69.0335 0.135681 +70.0288 0.117935 +70.0651 1.553188 +72.9981 2.517048 +74.0059 3.23106 +79.0542 6.677366 +82.0651 1.187409 +85.0108 0.185099 +86.0059 1.64757 +91.0542 9.731706 +95.0492 0.250999 +97.0103 0.1061 +97.0285 0.130402 +98.0601 0.134782 +103.0541 0.783205 +104.0491 0.118489 +105.0336 0.142443 +106.0651 100 +109.0759 0.136767 +112.0216 4.352844 +114.0008 19.009719 +114.0549 1.156387 +115.0542 0.147428 +116.0529 0.39607 +117.0573 1.759538 +118.0413 5.221585 +118.0651 25.430789 +119.0492 4.291828 +121.0106 1.245462 +123.0262 1.703151 +126.0372 0.62074 +126.055 0.613213 +128.0496 0.143182 +130.0652 1.213971 +131.0491 0.453687 +131.073 0.125883 +132.0808 0.44071 +133.0763 0.881282 +134.06 0.877335 +135.0263 0.240912 +137.042 0.637772 +139.0324 0.547859 +139.0504 0.118111 +140.0163 0.659814 +140.0342 1.30925 +141.0481 0.702422 +146.0601 8.558986 +147.0264 1.98642 +150.0373 3.038991 +151.0212 0.114116 +158.0271 92.156006 +159.0681 0.149721 +160.0311 0.158126 +160.0425 0.558805 +161.071 0.171908 +162.0372 2.708065 +164.0529 6.302789 +167.0272 0.284639 +170.0965 0.165424 +174.055 26.251176 +178.0321 1.618472 +185.0381 0.370199 +185.1072 0.137523 +186.0457 1.282214 +187.0539 0.47526 +190.0322 1.294979 +191.0399 1.727057 +192.0478 3.508176 +196.0765 0.152077 +211.0865 0.125361 +214.0686 0.525909 +214.086 0.207338 +218.0272 0.41976 +229.0802 0.742188 +229.0964 0.127926 +257.074 0.178047 +287.0852 0.148267 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 2.874507 +63.0228 0.201726 +65.0385 5.629146 +68.0494 0.100629 +85.076 1.823817 +91.0542 100 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027996000085295236 +# MSLevel = MS2 +# IonizedPrecursorMass = 703.3825 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +98.0121 0.337235 +155.0826 50.719756 +195.0926 1.115784 +287.1401 1.470345 +483.2401 14.21086 +639.3298 100 +671.3561 3.231965 + +# SampleName = FK-506 +# InChI = InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 +# InChIKey = QJJXYPPXXYFBGM-CLAWHKJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04735199991046102 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.4893 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000000100011011010111110011001011100111101111001111011000111111010111111011111111110111000000000000000000000000000 +56.0495 23.154945 +57.0335 0.279042 +57.0699 0.263031 +59.0492 0.61897 +63.0229 1.472799 +65.0386 34.447759 +66.0464 2.673008 +67.0179 1.432067 +67.0542 22.60857 +68.0257 0.21752 +68.0496 0.621493 +68.9971 1.090679 +69.0335 3.458437 +69.0573 1.196916 +69.0699 0.90959 +71.0127 2.16763 +71.0491 1.292958 +77.0386 8.368113 +78.0464 4.976004 +79.0542 41.267584 +80.0494 0.29354 +80.0621 0.867583 +81.0335 7.212433 +81.0699 5.782277 +82.0289 0.174823 +82.0414 0.950268 +82.0652 1.747938 +83.0491 1.349276 +84.0808 41.279347 +85.0284 0.177452 +85.0649 1.31967 +89.0386 1.01134 +91.0543 100 +92.0621 1.391468 +93.0699 6.26952 +94.0414 2.130749 +94.0653 0.184594 +95.0492 44.969802 +96.057 0.596188 +97.0284 0.248241 +97.0649 0.35177 +101.0596 0.149996 +102.0464 1.709702 +103.0543 13.815083 +104.062 3.283561 +105.0448 24.077599 +105.07 25.250989 +106.0416 0.172247 +107.0492 2.139856 +107.0856 1.621229 +108.0569 0.284087 +109.0285 22.957499 +109.0649 3.224455 +111.0441 0.333794 +115.0543 37.447074 +116.0621 6.570972 +117.0699 11.18809 +118.0777 0.310932 +119.0491 0.602826 +119.0606 0.309153 +119.0856 5.124009 +121.0649 1.800167 +126.0465 0.748441 +127.0542 2.911611 +128.0621 44.789509 +129.0699 18.01989 +130.0778 2.72922 +131.0492 2.365103 +131.0855 2.886572 +132.057 0.370623 +133.0649 0.925229 +135.0443 0.321341 +135.0807 0.330528 +139.0544 0.724066 +140.0618 0.164096 +141.0699 25.850576 +142.0778 6.481065 +143.0857 2.796 +144.057 0.626272 +144.0934 0.325881 +145.0649 4.635094 +145.1015 0.33937 +147.0804 0.21513 +152.0621 9.164827 +153.07 11.38774 +154.0778 2.985879 +155.0604 5.999797 +155.0856 6.325599 +156.0936 0.617589 +157.0647 1.19843 +157.1012 0.274794 +158.0723 0.165211 +159.0806 0.577495 +165.07 15.430496 +166.0779 2.730734 +167.0855 3.122678 +168.057 0.838375 +168.093 0.566104 +169.0652 1.299649 +169.1012 0.34723 +171.0802 0.226123 +176.0619 0.266616 +177.0698 0.743954 +178.0778 7.816268 +179.0856 2.634055 +180.0936 0.245692 +181.0648 1.516558 +181.1013 0.275591 +182.0726 0.232071 +183.0804 0.261996 +189.0699 2.565895 +190.0778 1.117763 +191.0857 1.905688 +192.0934 0.89796 +193.1013 0.178647 +194.0732 0.223122 +195.08 0.218476 +202.0779 1.818223 +203.0854 1.526223 +204.0935 0.255888 +205.0649 0.19179 +205.1011 0.376464 +207.0802 0.233558 +215.0857 1.043495 +216.0937 0.287061 +229.1017 0.233876 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +50.015 0.12097 +51.0228 0.12451 +53.0022 0.161727 +56.0495 2.171778 +62.015 0.130781 +63.0229 1.076075 +65.0385 30.61378 +68.0495 0.148583 +85.0759 0.631591 +91.0542 100 + +# SampleName = Mexiletine +# InChI = InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 +# InChIKey = VLPIATFUUWWMKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1383 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000000010001101110100000010001100000000001001011000111111011110111111000000000000000000000000000 +53.0023 0.715056 +58.0652 100 +67.9892 0.113702 +77.0385 0.375987 +79.0542 3.878913 +91.0542 1.143849 +93.0699 1.069279 +95.0491 1.251598 +103.0542 2.222244 +105.0699 29.955333 +107.0855 1.991875 +109.0647 0.113111 +119.0855 0.252298 +121.0648 16.497483 +122.0725 0.311788 +123.0804 4.061502 +130.0777 0.103817 +133.076 1.058184 +135.0804 3.709796 +135.1167 0.226209 +145.1012 0.108708 +163.1116 1.071325 +180.138 0.107151 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008051999998315296 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.9954 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +58.9824 0.519313 +59.9902 0.726111 +63.9851 0.211553 +71.9902 0.56408 +72.9854 4.531679 +79.9799 0.339758 +99.9964 2.50723 +102.0119 0.177763 +142.0072 0.300791 +149.0233 0.771167 +163.9565 0.296308 +180.9849 100 +181.9686 72.449943 +199.9795 0.338021 +205.9685 0.14688 +222.9954 2.821438 + +# SampleName = FK-506 +# InChI = InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 +# InChIKey = QJJXYPPXXYFBGM-CLAWHKJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04735199991046102 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.4893 +# NumPeaks = 129 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000000100011011010111110011001011100111101111001111011000111111010111111011111111110111000000000000000000000000000 +56.0495 22.687843 +57.0335 0.227871 +57.0699 0.291686 +59.0492 0.641574 +63.0229 1.29753 +65.0386 32.072491 +66.0464 3.086716 +67.0179 1.907615 +67.0542 25.88635 +68.0257 0.267455 +68.0496 0.282701 +68.9971 0.831318 +69.0335 3.290896 +69.0574 0.604877 +69.0699 1.172599 +71.0127 2.888391 +71.0491 1.56914 +77.0386 7.409009 +78.0464 4.318758 +79.0542 40.108693 +80.0494 0.289986 +80.0621 0.778108 +81.0335 6.109375 +81.0699 6.204841 +82.0289 0.213165 +82.0414 0.995671 +82.0652 1.689349 +83.0129 0.161358 +83.0492 1.375376 +84.0808 42.762764 +85.0284 0.250834 +85.0649 1.002957 +87.0442 0.225524 +89.0386 1.018769 +91.0543 100 +92.0621 1.503734 +93.07 7.204775 +94.0413 1.767195 +94.0653 0.362759 +94.0776 0.175092 +95.0492 44.725478 +96.057 0.611137 +97.0649 0.332241 +102.0464 1.547878 +103.0543 13.838213 +104.0621 3.516285 +105.0448 23.585593 +105.07 25.518167 +107.0491 2.28829 +107.0856 1.565606 +108.057 0.782182 +109.0285 24.233481 +109.0649 3.432233 +110.0601 0.16098 +111.0442 0.286586 +115.0543 39.180668 +116.0621 6.985323 +117.0699 11.47572 +118.0778 0.631509 +119.0494 0.836688 +119.0604 1.143079 +119.0856 4.988799 +121.0649 1.486114 +122.0732 0.170829 +126.0466 0.345355 +127.0543 3.148507 +128.0621 42.370243 +129.0699 18.396688 +130.0778 2.468725 +131.0492 1.991801 +131.0856 3.850658 +132.057 1.075838 +133.0648 0.927378 +133.1014 0.224282 +135.044 0.240715 +135.0804 0.558763 +139.0544 0.345733 +141.0699 29.053475 +142.0778 7.348837 +143.0857 2.997888 +144.057 0.973572 +144.0933 0.306985 +145.0649 4.465735 +145.1012 0.324119 +146.0728 0.255421 +147.0804 0.26956 +152.0622 8.472381 +153.07 11.380551 +154.0777 3.088254 +155.0605 5.133725 +155.0856 5.679644 +156.0936 1.309726 +157.065 1.172599 +157.1011 0.354205 +158.0726 0.339931 +159.0807 0.628838 +161.096 0.205691 +165.07 16.272994 +166.0778 2.324501 +167.0855 3.55193 +168.0572 0.847265 +168.0934 0.699129 +169.0646 1.435791 +169.101 0.306203 +171.0806 0.619529 +176.0621 0.379812 +177.0699 0.819742 +178.0778 7.262411 +179.0857 3.432422 +180.0933 0.223041 +181.0649 1.144348 +181.1015 0.615778 +182.072 0.244924 +183.0806 0.622551 +189.0701 1.904916 +190.0779 1.649037 +191.0856 2.468456 +192.0935 0.937604 +193.1012 0.252048 +194.072 0.164596 +195.0807 0.668179 +197.0965 0.231055 +202.0777 2.215005 +203.0857 0.913697 +204.093 0.281351 +205.1012 0.272933 +209.0957 0.222852 +215.0857 0.83971 +216.0937 0.331756 + +# SampleName = Valganciclovir +# InChI = InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 +# InChIKey = WPVFJKSGQUFQAP-GKAPJAKFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00819599995338649 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1579 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000011000001011011110111100011110011110110001100110100001011111001101011101011110111010111111111111111111000000000000000000000000000 +65.0145 39.994834 +65.9985 11.706963 +66.0098 46.004438 +67.0302 25.22749 +71.0251 0.774595 +78.0098 6.119546 +82.0411 7.86083 +90.0098 6.731257 +92.0254 80.554793 +93.0094 1.970972 +94.0411 1.07014 +106.0048 0.681287 +106.0285 4.75447 +106.041 4.036401 +107.0364 13.116461 +108.0204 18.325911 +116.0718 72.272588 +118.0411 2.580519 +119.0363 97.035158 +120.0203 5.314929 +120.0568 0.553022 +126.0309 79.055705 +132.0315 0.836801 +133.0156 100 +134.0361 51.554262 +135.0312 0.676554 +144.0315 6.658368 +150.0421 11.431635 +151.0261 11.620348 +162.0421 27.358033 + +# SampleName = Diltiazem +# InChI = InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 +# InChIKey = HSUGRBWQSSZJOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004311999987294257 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1686 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000100000000000000001000000000000000000000010010000000001011000101000110100011010000110001000011110111101111011100000001111011111111111011111111111111000000000000000000000000000 +58.0652 1.353736 +65.0386 1.11805 +68.9791 0.200737 +70.0651 0.715292 +72.0808 7.485709 +91.0543 0.531628 +94.0414 0.489569 +95.0492 0.411534 +109.0108 50.751296 +111.0264 0.142756 +117.0574 1.819996 +118.0651 1.218332 +121.0649 2.786541 +130.0652 0.293414 +131.0728 0.113716 +133.065 0.17761 +135.014 0.643829 +135.0806 0.133379 +136.0218 0.767821 +137.0599 4.74376 +146.0603 0.291394 +148.0218 0.315491 +149.0295 0.580043 +149.0598 0.568624 +150.0374 100 +152.053 0.111539 +162.0375 0.159953 +163.0451 0.383761 +164.0163 0.392874 +173.0297 0.118543 +174.0373 1.242346 +178.0323 44.325313 +191.0402 1.928335 +192.0476 0.723239 +223.0452 0.159051 +295.0672 0.116422 +310.0906 0.149714 + +# SampleName = FK-506 +# InChI = InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 +# InChIKey = QJJXYPPXXYFBGM-CLAWHKJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04735199991046102 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.4893 +# NumPeaks = 304 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000000100011011010111110011001011100111101111001111011000111111010111111011111111110111000000000000000000000000000 +56.0495 5.225315 +57.0335 0.929981 +57.0699 0.446553 +59.0492 1.607773 +65.0386 3.620843 +67.0543 24.235259 +69.0335 26.932257 +69.0699 7.561488 +70.0651 0.25251 +71.0128 3.489475 +71.0492 4.876236 +73.0648 0.368393 +74.0965 0.797765 +75.0439 0.169996 +77.0386 0.899477 +78.0463 0.405647 +79.0542 31.152118 +80.0496 0.263993 +81.0335 2.754588 +81.0699 20.874874 +82.0288 0.865349 +82.0651 4.10167 +83.0492 6.378295 +83.0856 1.036747 +84.0808 100 +85.0285 0.95809 +85.0648 9.789287 +87.0442 0.275418 +91.0543 45.470725 +93.07 39.161416 +94.0414 0.355478 +94.0778 0.804573 +95.0492 19.133979 +95.0856 18.45157 +96.0808 0.308932 +97.0649 6.378003 +99.0441 0.871952 +99.0805 1.278067 +101.0599 0.42274 +103.0543 2.337079 +104.062 0.300137 +105.0448 3.042191 +105.07 45.155365 +106.0777 0.298881 +107.0492 5.06911 +107.0856 34.412604 +108.0571 0.820936 +109.0285 78.287477 +109.0649 15.486021 +109.1013 5.153056 +110.0601 4.460012 +110.0724 0.301364 +110.0965 0.250728 +111.0441 2.369336 +111.0805 11.5793 +112.0758 0.309107 +113.0596 1.478275 +115.0543 4.219598 +116.062 1.968219 +117.0699 12.432552 +118.0778 0.258588 +119.0493 2.249276 +119.0856 37.56606 +120.0936 0.315477 +121.0285 0.674929 +121.0649 11.842767 +121.1013 6.661836 +123.0441 7.534869 +123.0805 6.467091 +124.0522 0.24053 +124.1122 0.338472 +125.0598 4.008754 +125.0963 1.148071 +127.0389 0.339203 +127.0759 0.24167 +128.0623 11.695649 +128.0707 26.859035 +129.0699 17.228669 +130.0782 3.900761 +130.0864 11.443344 +131.0856 21.396608 +132.0566 0.212013 +132.0935 0.708355 +133.0649 4.616158 +133.1013 16.894959 +134.0727 0.661985 +135.044 3.348522 +135.0805 9.100859 +135.1168 3.268725 +136.1121 2.528083 +137.0235 0.374207 +137.0598 4.729673 +137.0963 1.786827 +137.133 0.263643 +139.0391 1.616481 +139.0754 1.397806 +139.112 0.219113 +141.0548 0.413098 +141.07 5.655944 +141.0909 0.442024 +142.0778 10.562304 +143.0857 29.799923 +144.0573 0.310393 +144.0934 4.082269 +145.0649 2.756137 +145.1013 23.143843 +146.0727 1.82937 +146.1095 0.384755 +147.0805 9.52883 +147.1169 6.07772 +148.0885 1.352838 +149.0235 0.406553 +149.0597 3.19521 +149.0962 4.055124 +149.1327 0.274454 +150.0913 0.256104 +151.0393 0.70257 +151.0755 2.008482 +151.112 1.161191 +152.1071 5.514466 +153.0549 1.901336 +153.07 2.451091 +153.091 0.2559 +154.0777 2.26447 +155.034 1.561724 +155.0606 1.078676 +155.0856 9.605091 +156.0935 12.034969 +157.0648 1.977452 +157.1013 16.532644 +158.0728 1.643859 +158.109 2.667779 +159.0805 5.300846 +159.1169 10.257434 +160.0885 0.965891 +160.1247 0.455231 +161.0598 0.853603 +161.0962 8.361328 +161.1326 5.567469 +162.1037 0.346712 +163.0754 1.957349 +163.1118 2.492933 +164.1071 0.98202 +165.055 2.019089 +165.0699 4.626063 +165.091 0.861492 +166.0778 1.778471 +167.0703 0.397758 +167.0856 4.547639 +168.0934 4.402626 +169.0497 1.176005 +169.0653 0.827247 +169.1012 7.929033 +170.073 0.197228 +170.1091 3.861286 +171.0805 3.454587 +171.1169 12.60769 +172.0883 2.076241 +172.1246 0.426217 +173.0962 4.932395 +173.1326 4.306992 +174.0677 0.24354 +174.1042 1.35275 +175.0755 4.713778 +175.1117 3.081753 +175.1482 0.735324 +177.0911 1.054571 +177.1274 0.403105 +178.0778 1.105266 +178.0855 0.17023 +179.0705 0.440885 +179.0857 3.64901 +179.1065 0.294352 +180.0935 3.002278 +180.1019 1.653443 +181.0646 0.787363 +181.1013 4.878047 +182.0724 0.205848 +182.1093 2.752426 +182.117 0.551683 +183.0659 0.433113 +183.0806 2.400922 +183.117 8.152529 +184.0884 0.817284 +184.1249 1.186874 +185.0962 4.493701 +185.1327 6.82853 +186.1039 1.389479 +187.0603 1.547787 +187.0755 0.91356 +187.1117 3.526437 +187.1485 0.773777 +188.1197 0.391096 +189.091 1.930526 +189.1274 2.765253 +191.0856 1.002094 +191.1066 0.390424 +191.1429 0.355069 +192.0933 2.482034 +192.102 4.783144 +193.0868 0.298793 +193.1012 4.343048 +194.1092 2.258889 +195.0653 0.344404 +195.0804 1.456127 +195.1169 6.172389 +196.0883 1.292939 +196.0964 0.214321 +196.1249 1.902943 +197.0962 2.329716 +197.1326 3.597643 +198.1042 2.156535 +199.0753 0.444596 +199.1119 3.09946 +199.1482 1.043731 +200.1195 0.261831 +201.0914 0.868914 +201.1276 2.096548 +203.0856 0.355127 +203.1067 0.308143 +203.1433 1.549043 +204.0936 0.816524 +205.0859 0.280736 +205.1014 2.14438 +205.1221 0.202663 +206.1091 1.749778 +207.1171 3.624992 +208.0883 0.953941 +208.0969 0.622539 +208.125 1.217642 +209.0963 2.37296 +209.1325 2.177017 +210.104 0.932932 +210.1127 1.227752 +211.1119 2.958858 +211.1484 1.233011 +212.1198 0.839256 +213.0917 0.201143 +213.1273 2.756663 +213.1639 0.213824 +214.1354 0.29067 +215.0856 0.234307 +215.1068 0.906781 +215.1431 0.902924 +216.0935 0.256689 +217.0854 0.279772 +217.1015 1.262318 +217.158 0.28506 +218.1089 0.422594 +219.1171 1.875361 +220.0881 0.210201 +220.0971 1.797434 +220.1247 0.384112 +221.0961 0.887497 +221.1329 1.887457 +221.1542 0.328363 +222.1039 0.448336 +222.1405 0.870053 +223.0751 0.286287 +223.1121 1.550124 +223.1482 0.96595 +224.1197 0.730182 +225.1276 1.664458 +225.1638 0.415903 +226.135 0.424522 +227.1067 0.87166 +227.1434 0.921011 +227.1791 0.347472 +229.1019 0.382301 +229.1224 0.981757 +229.1591 0.376866 +231.1171 0.870579 +231.1379 0.223554 +232.1244 1.099159 +233.0965 0.29292 +233.1326 1.148656 +234.1134 0.387385 +234.1404 0.791571 +235.112 1.14363 +235.1483 0.425282 +236.1197 0.373827 +237.1274 0.99099 +237.1636 0.865027 +239.1065 0.884458 +239.143 0.38721 +240.1499 0.1863 +241.1229 0.310042 +241.1587 0.289297 +243.1379 0.314834 +245.132 0.210406 +247.148 0.75084 +249.1276 0.411461 +249.1643 0.241349 +250.1355 0.391359 +251.143 0.282606 +251.179 0.211545 +253.1221 0.24094 +255.1748 0.455319 +257.1326 0.386041 +261.1632 0.239771 +265.1587 0.420753 +275.1806 0.238573 +283.1684 0.254263 +293.1524 0.240268 + +# SampleName = Mexiletine +# InChI = InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 +# InChIKey = VLPIATFUUWWMKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1383 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000000010001101110100000010001100000000001001011000111111011110111111000000000000000000000000000 +58.0652 100 +79.0542 0.151093 +105.0699 2.9662 +107.0855 0.893532 +121.0648 6.88317 +123.0804 2.039102 +133.0761 0.568958 +135.0804 2.433137 +135.1169 0.631754 +145.1012 0.202571 +163.1117 10.322547 +180.1382 14.091279 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.001024000027882721 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0867 +# NumPeaks = 75 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +55.0189 6.960755 +56.9804 12.914195 +57.9757 12.356749 +58.9961 17.342272 +59.9914 3.624959 +60.9754 7.347355 +63.9625 1.105508 +65.0145 19.310324 +65.9985 11.69204 +66.035 2.976531 +67.0302 2.826439 +68.0142 9.089984 +70.9835 20.29531 +71.9913 15.223656 +72.0092 1.531347 +72.9754 2.640067 +72.9992 5.898644 +73.0118 8.991098 +74.007 40.307378 +78.0349 1.477149 +80.0506 3.868615 +81.9757 2.621203 +82.0172 1.451388 +83.9913 3.732852 +84.9992 5.360534 +86.0071 1.164524 +87.0275 1.604315 +92.0506 1.325261 +93.0459 8.383989 +96.0456 2.695431 +96.9993 0.920396 +97.9946 1.127962 +98.007 1.400528 +99.9863 12.538617 +100.0227 1.434067 +101.0397 4.255782 +102.035 4.710248 +104.038 0.761296 +105.0459 10.051037 +106.0536 0.867992 +107.0615 100 +108.0456 7.212316 +109.0772 11.518202 +110.0068 0.869283 +112.0406 7.990082 +114.0386 2.755801 +116.0508 25.411652 +117.0347 4.456735 +119.0251 1.136559 +121.0408 3.720916 +121.077 1.072063 +122.0486 4.292376 +123.0565 6.256712 +124.0226 3.711689 +124.0405 0.760509 +133.0408 1.080314 +134.0612 1.056222 +135.0565 17.404627 +140.0175 0.990214 +140.0505 3.303705 +141.0255 1.607653 +142.0332 3.755558 +143.0614 1.099398 +155.0617 2.848546 +156.0695 5.137379 +161.0353 1.206126 +168.0565 1.007598 +171.0566 0.782207 +172.0406 0.957368 +173.048 1.309767 +173.072 20.069951 +191.0616 9.907589 +199.0513 0.901689 +207.0928 13.172653 +208.0882 1.510499 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03053600005387125 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.2398 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +106.0299 0.240553 +134.0248 1.627027 +134.0612 0.803741 +135.0452 0.145186 +148.0402 0.304952 +148.0532 0.163988 +148.077 0.148559 +149.0481 3.197518 +150.0559 0.356916 +160.0401 0.857759 +161.0608 5.986255 +164.0718 0.223633 +176.0361 40.790263 +176.0712 100 +190.0873 32.973012 +204.1029 12.965399 +219.0774 59.379956 +221.0924 0.145146 +247.1087 1.385791 +248.1165 5.88588 +263.1408 0.144109 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04394799998408416 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9809 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +57.9757 35.710009 +61.9706 1.023822 +63.9625 0.229606 +72.9866 1.718117 +77.9656 1.357285 +79.9812 10.019267 +83.0251 69.347951 +97.9818 0.10098 +114.9971 0.229851 +115.0085 1.127626 +115.9926 1.185198 +136.9485 0.354238 +142.008 2.085351 +158.0031 0.279177 +178.9699 0.121723 +220.9809 100 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01235600001336934 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.142 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +64.0066 1.847734 +65.0146 6.798708 +65.9985 12.027304 +70.0099 2.011146 +77.0146 7.512332 +80.0016 6.306101 +80.0143 1.422996 +83.0052 10.192656 +84.0256 5.175917 +85.0209 1.718049 +85.0659 10.413669 +87.0816 1.238219 +89.0145 1.611933 +93.0094 1.833084 +97.0208 24.035235 +99.0364 4.378197 +105.0094 1.401335 +106.0173 19.063228 +107.0251 15.908831 +109.0045 1.068972 +109.0208 1.28742 +111 1.179893 +113.0158 7.428956 +113.9997 1.616011 +120.0199 0.889361 +125.0156 68.820899 +129.0106 4.502924 +135.0201 1.576606 +148.0154 1.410427 +150.007 1.593156 +153.0106 100 +154.0058 28.953004 +155.0827 8.153895 +164.0102 1.101172 +179.0827 4.719315 + +# SampleName = Doxylamine +# InChI = InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 +# InChIKey = HCFDWZZGGLSKEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010675999988052354 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1805 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001010010100000001101100110100110011000001000011001101101111011011110111111000000000000000000000000000 +72.0807 2.47169 +90.0913 6.287424 +166.0649 0.230563 +167.0729 41.952419 +181.0887 0.445249 +182.0964 100 +226.1222 0.452726 + +# SampleName = Doxylamine +# InChI = InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 +# InChIKey = HCFDWZZGGLSKEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010675999988052354 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1805 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001010010100000001101100110100110011000001000011001101101111011011110111111000000000000000000000000000 +70.0651 0.14451 +72.0807 2.492738 +90.0913 1.969983 +134.0599 0.111302 +139.054 0.105887 +166.0651 0.452527 +167.073 100 +180.0806 0.421623 +181.0885 0.939061 +182.0964 15.293141 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0319600000580067 +# MSLevel = MS2 +# IonizedPrecursorMass = 374.1135 +# NumPeaks = 170 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +53.0023 0.40774 +53.0387 1.697378 +55.018 0.243036 +63.023 6.926866 +64.0182 0.513227 +65.0386 100 +66.0464 1.066883 +68.0131 2.343595 +75.0229 3.39954 +77.0386 2.175162 +78.0339 0.968576 +78.0464 17.139654 +79.0417 1.306679 +79.0544 0.396925 +80.0495 40.487197 +81.0335 30.499438 +89.0386 0.602871 +90.0339 18.721703 +91.0417 5.084416 +91.0543 0.373704 +92.0495 31.632434 +93.0336 3.179015 +93.0573 2.341664 +94.0287 1.06898 +94.0414 0.395501 +95.0492 11.135678 +96.0443 1.426187 +102.0339 1.456468 +103.018 1.019586 +103.0543 1.163138 +104.0495 1.886616 +105.0336 3.679179 +105.0447 3.375078 +106.0415 0.274084 +107.0365 0.539714 +107.0492 1.348309 +107.0605 0.453048 +108.0444 83.765178 +109.0286 0.401345 +109.0523 0.482039 +110.06 1.28176 +111.0441 4.806342 +115.0542 7.620099 +116.0496 0.474601 +117.0573 2.220394 +118.0288 4.347024 +118.0525 3.447373 +119.0129 0.41112 +119.0365 2.965484 +119.0604 1.246734 +120.0444 56.742181 +121.0284 5.478126 +121.0398 2.256679 +124.052 0.592231 +126.0549 0.341795 +127.0542 1.864564 +128.0494 1.317845 +128.0621 10.742631 +129.0699 10.477447 +130.0401 6.49455 +130.0652 1.101308 +131.0606 1.018884 +132.0446 0.465361 +134.0476 1.285934 +135.0555 0.597845 +136.0394 4.809096 +137.0471 1.641032 +139.0391 1.809178 +139.0542 11.125872 +140.0494 7.907929 +141.0573 0.42865 +141.0698 2.788582 +142.0654 0.392024 +143.0731 1.12469 +145.0394 0.299426 +145.0649 5.684224 +146.06 0.994984 +148.0394 4.590812 +149.0346 2.982367 +152.0621 13.412241 +153.0572 1.130629 +153.0699 14.853716 +154.0651 18.600282 +154.0777 3.617449 +155.0491 0.547779 +155.0603 4.073731 +155.073 4.955526 +155.0856 0.319574 +156.0684 1.99296 +156.0807 7.221074 +163.05 0.808083 +164.0495 2.38238 +164.0619 0.281761 +165.0574 1.514971 +165.0699 4.105428 +166.0651 21.500147 +167.073 19.056794 +168.0568 1.138182 +168.0682 6.426927 +168.0805 3.319873 +169.0648 3.880967 +169.076 2.014829 +170.0601 1.243885 +177.0571 0.288908 +178.0651 1.31207 +179.0604 1.628752 +179.0727 1.729095 +180.057 0.428858 +180.0685 2.266872 +180.0806 3.01109 +181.065 13.454196 +181.0761 22.391753 +182.0602 6.490618 +182.0839 28.653145 +183.068 9.742179 +183.0917 8.808258 +184.0636 0.403195 +184.0757 7.438822 +187.0626 0.273436 +191.0604 1.523949 +192.0682 7.807376 +193.0524 1.284195 +193.0762 1.694782 +194.0601 4.168474 +194.0844 0.441352 +195.068 0.436545 +196.0757 14.684466 +197.0602 0.429002 +197.0832 0.342059 +200.0707 1.197668 +206.0603 0.97834 +207.0685 0.609242 +208.0633 3.802588 +208.0758 0.38946 +209.071 6.838319 +210.0554 2.079655 +210.0789 3.83669 +211.0628 11.771508 +211.0859 2.66977 +212.0708 1.849573 +212.0814 0.3972 +221.0715 0.337371 +222.0551 1.617816 +224.0712 2.08715 +225.0557 0.456646 +225.0661 1.306106 +225.079 0.510426 +225.0891 1.945651 +226.0739 2.434531 +227.0581 0.291389 +227.0816 2.221474 +237.0665 0.486471 +239.0581 1.618944 +240.0656 13.918051 +253.0855 0.298482 +254.0963 0.737076 +255.0764 3.063763 +258.1037 0.372708 +272.1062 0.397024 +281.0953 0.371933 +282.1035 0.425329 +298.0973 0.453708 +300.1138 1.35163 +303.1139 0.529547 +310.0989 0.558078 +327.1006 0.383371 +328.109 0.537257 +344.1043 0.497913 +346.1189 0.495353 +374.114 0.464711 + +# SampleName = Doxylamine +# InChI = InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 +# InChIKey = HCFDWZZGGLSKEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010675999988052354 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1805 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001010010100000001101100110100110011000001000011001101101111011011110111111000000000000000000000000000 +70.0651 0.138871 +72.0807 3.748791 +90.0913 5.30565 +139.0539 0.139686 +166.0648 0.334608 +167.0729 100 +180.0801 0.289748 +181.0885 0.934633 +182.0963 73.482619 +226.122 0.274839 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024759998495937907 +# MSLevel = MS2 +# IonizedPrecursorMass = 548.2425 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +80.0495 7.31174 +83.0491 1.308273 +85.0283 0.770786 +85.0648 1.180014 +86.0964 5.2572 +91.0542 9.35351 +92.0495 82.478022 +93.0697 1.120588 +94.0652 0.720471 +95.0492 7.399869 +96.0445 0.801119 +100.1125 0.587806 +103.0543 5.763268 +105.0696 0.632515 +108.0444 100 +110.06 23.645917 +113.0597 2.267068 +114.1152 0.538367 +117.0698 2.792244 +120.0555 1.215889 +120.0808 20.100818 +127.1229 0.922395 +128.0494 1.098825 +128.062 3.157307 +129.0699 22.174544 +131.0855 0.66057 +134.0966 0.877137 +144.0809 1.608248 +145.0645 0.618105 +146.06 2.68232 +146.0965 3.068375 +156.0114 22.382164 +202.1589 0.651276 + +# SampleName = Benserazide +# InChI = InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) +# InChIKey = BNQDCRGUHNALGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1084 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000111000000000000001001000001110101000011110110100100010000111110001010010101100010000001110111010101111011111011111000000000000000000000000000 +57.0448 0.637422 +59.024 1.001278 +60.0444 7.633329 +61.0397 3.023843 +65.0386 1.706356 +68.0131 0.337183 +70.0287 0.398465 +71.0127 0.287034 +73.0284 0.286582 +85.0396 93.193889 +93.0335 0.300619 +103.0502 46.493078 +111.044 2.449448 +120.0767 15.466595 +121.0284 1.890347 +132.0766 0.107924 +139.0389 100 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032728000007864466 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.2806 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +147.0817 0.170598 +182.1187 0.162757 +183.0815 0.997967 +188.108 0.236467 +230.155 0.99878 +258.15 2.733701 +266.1551 0.605903 +302.2127 0.487228 +360.2319 0.1722 +378.2438 55.406733 +456.2909 100 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0319600000580067 +# MSLevel = MS2 +# IonizedPrecursorMass = 374.1135 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +136.0393 0.173116 +211.0866 0.109632 +255.0766 0.120512 +346.1187 0.138124 +373.1043 0.139138 +374.1136 100 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01746399993862724 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.2544 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +56.0496 24.351919 +57.07 3.221449 +72.0444 10.741364 +72.0807 0.688998 +74.0601 100 +74.0964 60.418379 +100.0757 29.474178 +130.1227 0.791216 +132.0445 0.529845 +134.0598 0.149325 +142.0652 0.179395 +146.0603 0.320398 +148.0393 7.230231 +150.0552 1.357799 +158.06 0.201004 +160.0394 0.298227 +160.0758 0.223713 +162.0186 0.159134 +162.055 0.211313 +170.0599 0.587546 +172.0394 0.521287 +174.0551 1.566559 +176.0707 7.277553 +178.0499 2.596608 +186.0551 6.100177 +188.0706 0.821403 +189.0661 0.204833 +190.0497 0.711142 +198.0547 0.23657 +204.0656 15.390547 +209.1284 0.505922 +216.0656 16.474104 +233.0922 8.085679 +247.1442 0.176677 +251.1028 7.181788 +251.1391 6.282782 +263.1393 0.167501 +277.155 0.731456 +282.1811 0.147261 +306.1815 0.162965 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02003999992439276 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.099 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +90.0349 0.356574 +93.0346 4.815983 +102.035 1.28212 +117.046 1.659844 +118.0299 77.665125 +121.0295 1.378172 +131.0377 0.301979 +132.033 2.943368 +133.0408 59.806454 +153.0709 0.552396 +160.0516 2.085857 +166.066 0.648968 +168.0455 0.161547 +169.0658 1.794882 +180.0581 1.90053 +181.0657 0.559656 +182.0612 0.319804 +191.0614 0.6354 +194.061 5.067473 +197.0605 0.262988 +206.0614 0.120529 +207.0563 0.328152 +208.0643 0.150625 +209.0719 11.837352 +210.0559 0.602093 +217.0647 0.26557 +218.0723 1.147082 +222.0564 0.142825 +223.0639 1.734618 +224.072 0.133009 +233.059 0.279569 +234.0672 1.92163 +251.07 3.323728 +252.0777 100 +283.088 0.25705 +292.0881 0.296673 +308.0832 0.984707 +309.0907 0.388119 +310.0985 7.015674 +326.0934 3.707697 +328.109 61.507794 + +# SampleName = Doxylamine +# InChI = InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 +# InChIKey = HCFDWZZGGLSKEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010675999988052354 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1805 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001010010100000001101100110100110011000001000011001101101111011011110111111000000000000000000000000000 +72.0807 1.626702 +90.0913 8.970827 +167.0729 3.9474 +180.0805 0.115787 +181.0884 0.149193 +182.0964 100 +226.1223 0.551153 +271.1805 0.750657 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032728000007864466 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.2806 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +69.0346 0.891019 +83.0502 0.159277 +84.0456 0.151103 +86.0612 0.294615 +110.0612 2.138657 +112.0768 1.674401 +119.0502 0.165012 +120.0456 0.331003 +121.0295 0.488039 +133.0658 0.117541 +144.058 0.158877 +145.0659 3.818084 +147.0816 3.522135 +152.1081 0.337413 +154.1239 0.606417 +157.0658 0.374303 +159.0815 2.643047 +170.0975 2.29643 +180.103 0.880694 +181.0659 0.338346 +182.1186 1.650743 +183.0815 2.572982 +185.0845 0.636258 +186.0925 0.289607 +187.1128 0.289938 +188.1081 10.847246 +190.0877 0.116407 +230.1549 5.616459 +240.1395 0.291007 +258.15 100 +266.155 0.330419 +300.197 2.087786 +302.212 0.171792 +348.2322 0.110166 +360.2332 2.147161 +376.2284 1.049533 +378.2438 75.255361 +456.2914 1.744327 + +# SampleName = Mexiletine +# InChI = InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 +# InChIKey = VLPIATFUUWWMKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1383 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000000010001101110100000010001100000000001001011000111111011110111111000000000000000000000000000 +58.0652 100 +79.0541 0.152179 +105.0698 2.239973 +107.0855 0.6258 +121.0648 5.354188 +123.0804 1.616716 +133.0762 0.379662 +135.0804 2.082829 +135.1168 0.498156 +145.1011 0.248547 +163.1117 10.911006 +180.1382 21.225491 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.001024000027882721 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0867 +# NumPeaks = 99 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +55.019 3.034256 +56.9804 8.18609 +57.9757 8.735343 +58.996 11.176721 +59.9914 0.927118 +60.9754 2.488942 +65.0145 8.286778 +65.9986 7.050132 +66.035 1.994958 +67.0303 2.612657 +68.0142 13.124225 +70.9835 13.077536 +71.9913 10.697884 +72.0092 2.149208 +72.9753 0.831333 +72.9992 3.891198 +73.0118 5.330687 +74.007 35.602389 +80.0507 4.818776 +81.0459 0.632255 +81.9758 0.894876 +82.0172 0.904003 +83.9913 2.648599 +84.9992 2.50236 +85.0296 0.942068 +86.007 0.783813 +87.0274 1.127181 +92.0506 2.649036 +93.0458 9.318174 +94.0662 0.561642 +96.0455 5.135046 +96.9992 2.425881 +97.9943 0.532071 +98.007 1.321246 +99.9863 14.600333 +100.0227 3.134134 +101.0067 0.65839 +101.0398 2.770956 +102.0349 3.343828 +104.0379 0.460604 +105.0459 8.173285 +106.0537 0.914882 +107.0615 100 +108.0456 12.325572 +109.0772 21.039376 +110.0071 0.744588 +110.0612 0.574381 +112.0405 15.052882 +114.0383 3.3646 +115.0225 1.882166 +116.0507 21.847945 +117.0346 3.715935 +118.0298 0.591914 +119.0252 0.621333 +119.0616 0.820235 +121.041 1.08765 +121.0771 6.103227 +122.0487 3.491204 +122.0612 0.596292 +123.0564 6.507577 +124.0227 7.209744 +124.0405 2.439977 +125.0067 0.672421 +126.0384 0.685029 +128.0507 0.581911 +131.0612 0.580795 +132.0568 1.11234 +133.0408 1.092728 +134.0613 2.859146 +134.0725 0.829144 +135.0565 21.90479 +137.072 2.666372 +140.0177 0.687305 +140.0506 1.026974 +141.0254 2.291813 +142.0331 9.979497 +143.0615 0.905317 +144.0455 0.862262 +149.0431 0.647249 +152.0177 0.613825 +155.0614 2.349971 +156.0695 7.489788 +158.028 0.521148 +161.0355 0.500069 +167.0286 0.555491 +168.0566 0.924229 +171.0565 2.106722 +172.0404 2.652342 +173.0482 8.942826 +173.0719 61.146591 +181.0644 0.680826 +189.0668 0.529225 +190.0338 0.647949 +191.0617 4.952866 +199.0516 1.079463 +200.0592 4.127202 +207.0927 25.059017 +208.0881 1.855396 +233.0394 2.163742 + +# SampleName = Rivastigmine +# InChI = InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 +# InChIKey = XSVMFMHYUFZWBK-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010000000000110000001000000100000100010111101000011001100000000001001111000111011111111111111000000000000000000000000000 +58.0287 1.779177 +58.0652 0.335952 +86.06 13.180898 +93.0697 0.177669 +121.1012 0.273789 +149.0598 0.186842 +149.096 0.162981 +178.1224 0.201587 +206.1175 100 +208.1326 0.268163 +224.1281 0.668317 +251.1753 1.57208 + +# SampleName = Benserazide +# InChI = InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) +# InChIKey = BNQDCRGUHNALGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0939 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000111000000000000001001000001110101000011110110100100010000111110001010010101100010000001110111010101111011111011111000000000000000000000000000 +71.0251 9.135333 +74.0248 0.102526 +81.0345 0.38715 +86.036 27.110148 +88.0516 51.186314 +109.0295 76.418442 +118.0623 41.378068 +125.0244 5.318992 +128.0354 0.202384 +137.0243 100 + +# SampleName = Benserazide +# InChI = InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) +# InChIKey = BNQDCRGUHNALGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0939 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000111000000000000001001000001110101000011110110100100010000111110001010010101100010000001110111010101111011111011111000000000000000000000000000 +55.0187 0.145357 +65.0397 0.505085 +71.0251 13.014337 +81.0345 0.855048 +86.036 21.997721 +88.0516 47.090892 +109.0295 100 +118.0623 17.329093 +125.0244 4.67662 +128.0354 0.138554 +137.0243 51.705031 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03053600005387125 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.2398 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +59.0138 0.976425 +78.0349 1.503189 +92.0506 0.345008 +93.0346 0.915915 +106.0299 4.267231 +107.0376 0.252166 +108.0455 0.196048 +118.0298 1.028176 +119.0503 0.99395 +120.0455 0.493031 +133.0533 0.172993 +134.0248 18.271338 +134.0611 13.664455 +135.0452 1.494563 +148.0404 0.610909 +148.0769 1.029902 +149.0482 5.519845 +150.056 1.356785 +160.0404 8.818453 +161.0608 4.733239 +162.0562 0.532181 +162.0924 0.314292 +163.0765 0.315905 +174.0561 0.82974 +175.0643 0.630404 +176.036 44.595219 +176.0712 100 +188.0718 0.601152 +190.0874 29.823229 +204.1029 6.627921 +219.0774 1.631736 +247.1091 0.366126 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045483999969064826 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.088 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +57.0335 0.391393 +61.0284 0.12438 +69.0335 0.19592 +70.0399 0.538885 +73.0284 0.629039 +85.0284 0.923084 +87.044 0.228267 +95.0353 0.23865 +96.0192 0.27798 +97.0284 0.410521 +103.039 0.275066 +113.0458 100 +114.0296 3.304562 +115.0389 1.880506 +133.0495 5.837002 +233.0266 0.210036 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04552400002921786 +# MSLevel = MS2 +# IonizedPrecursorMass = 546.2279 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +63.9624 22.342104 +79.9574 0.380791 +91.0427 0.405418 +92.0506 12.823304 +107.0378 5.663945 +108.0455 1.49051 +132.0694 0.500484 +155.0047 5.497244 +156.0126 100 +189.1399 1.351967 +227.086 7.575281 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012179999998807034 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1451 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +65.0386 0.11084 +66.0465 0.115834 +68.0494 0.128518 +69.0573 0.123809 +69.0698 1.150922 +70.0651 1.517003 +79.0542 11.629535 +80.0494 0.154715 +81.0699 35.710244 +82.0651 10.361754 +83.01 0.120831 +84.0808 7.536016 +95.0491 0.481145 +96.0808 0.900663 +97.0886 2.864441 +98.0964 45.187584 +107.0125 0.689003 +135.0073 0.195566 +152.0345 0.187359 +153.0181 1.754887 +188.1071 0.667017 +189.0522 1.19669 +190.0241 0.73518 +203.0315 0.383765 +204.1021 0.444748 +207.0432 0.73834 +209.0221 7.671497 +215.0311 0.370172 +216.1022 1.063143 +217.0343 0.15163 +218.0184 0.601232 +219.0266 1.308258 +225.0335 2.086031 +232.0969 28.570042 +236.0291 11.371725 +237.017 9.789637 +246.037 0.96477 +249.0371 0.440515 +253.0283 6.435256 +254.0363 0.755762 +274.0684 0.19213 +279.0277 0.424766 +281.0231 4.155661 +287.0502 1.681144 +298.1053 3.836375 +301.0295 100 +314.1001 1.260671 +315.1078 4.173408 +318.056 0.400526 +398.1186 19.31965 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01527200004147744 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.2952 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +70.0651 2.700039 +74.0601 0.241868 +77.0384 0.286482 +79.0543 2.0054 +80.0495 5.149267 +81.0699 1.02699 +82.0652 10.267313 +83.0729 2.414565 +84.0808 1.613641 +85.0884 0.296185 +87.044 4.504628 +91.0542 100 +93.0698 1.110453 +94.0651 3.211972 +95.0491 1.04477 +95.073 0.443064 +96.0808 8.853273 +98.0964 6.260047 +103.0543 3.787699 +104.0623 0.24928 +105.0335 0.947088 +105.0699 14.969617 +107.0491 8.536205 +108.0808 1.441477 +110.0964 1.173579 +115.0542 16.822072 +116.062 9.797086 +117.0699 17.040778 +118.0777 0.283585 +119.0855 1.255716 +120.0807 2.679479 +121.0285 0.587276 +121.0649 0.290636 +121.0885 0.271965 +122.0963 3.534896 +124.112 4.676865 +128.0621 33.924981 +129.0699 74.924059 +130.0778 7.070024 +131.0856 76.324903 +132.081 0.450919 +132.0933 1.29484 +133.0647 0.630737 +133.1012 3.978883 +134.0962 0.273533 +141.0699 11.903566 +142.0778 9.049232 +143.0856 69.082053 +145.0648 2.54439 +145.1012 11.630258 +146.0727 2.127646 +147.0805 1.068017 +152.062 1.313048 +153.0701 1.917933 +154.0778 0.271781 +155.0605 2.030155 +155.0855 4.819802 +156.0934 10.519142 +157.1012 4.152415 +158.0968 0.602186 +159.1169 1.28474 +165.0699 2.763158 +166.0778 2.368375 +167.0856 5.127536 +169.1012 5.119049 +170.0966 3.165105 +171.1168 91.503812 +172.1117 1.14284 +173.1324 2.768319 +177.091 2.840309 +178.0777 1.603885 +179.0855 1.305743 +181.1014 0.420833 +183.117 0.63243 +184.0885 0.339469 +184.1122 1.002193 +188.1198 0.412619 +189.1271 1.760223 +190.0778 1.298245 +191.0703 15.645615 +191.0852 3.013313 +199.112 0.298899 +200.1432 0.3988 +202.0779 0.421289 +203.0853 3.814147 +204.0932 3.010311 +205.1012 2.871598 +215.0854 2.108206 +216.0937 2.384559 +217.1016 1.602285 +218.1091 2.494208 +219.1172 1.183486 +231.1171 1.324202 +233.1176 2.041165 +260.1437 0.58292 +260.1648 0.533864 +262.1589 2.926078 +274.1599 0.348268 +288.1752 0.458492 +298.1804 1.435963 +450.243 1.049454 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04552400002921786 +# MSLevel = MS2 +# IonizedPrecursorMass = 546.2279 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +63.9622 0.308125 +156.0126 100 +171.9565 0.324181 +227.0862 0.296971 +373.1592 11.103424 +416.165 99.376558 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024759998495937907 +# MSLevel = MS2 +# IonizedPrecursorMass = 548.2425 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +67.0542 1.183584 +69.0335 28.806664 +95.0491 0.260718 +113.0597 37.346623 +120.0809 0.233075 +156.0106 1.792492 +164.1071 0.301993 +241.1005 2.687954 +245.1649 1.837183 +357.1633 0.191062 +375.1742 0.231077 +392.2003 100 +418.1797 1.965565 +436.1901 2.657828 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006516000013334633 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0735 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +68.0254 3.593776 +89.0244 0.374109 +111.0313 100 +131.0464 0.272907 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024759998495937907 +# MSLevel = MS2 +# IonizedPrecursorMass = 548.2425 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +55.0543 0.363282 +57.07 1.189738 +65.0386 1.113105 +67.0542 10.891533 +69.0335 100 +83.0491 0.154277 +84.0806 0.124515 +85.0284 0.329713 +85.0648 0.776497 +86.0965 1.743845 +91.0542 0.487958 +92.0494 4.711061 +95.0492 1.361111 +96.0807 0.293673 +100.1121 0.331397 +108.0444 8.385223 +110.0601 0.640948 +113.0597 6.333981 +113.1073 1.133317 +114.1151 0.328458 +117.0699 0.182068 +120.0808 4.172458 +127.1229 0.707805 +129.0699 2.810755 +131.0856 0.486798 +134.0966 0.534947 +144.0808 0.536515 +146.0965 1.89513 +156.0114 32.135596 +158.0965 0.52925 +164.107 0.443 +189.1023 0.129458 +200.1431 0.551541 +202.159 2.176779 +218.1538 0.130068 +220.17 0.313052 +237.1962 0.461787 +241.1007 0.384778 + +# SampleName = FK-506 +# InChI = InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 +# InChIKey = QJJXYPPXXYFBGM-CLAWHKJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04735199991046102 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.4893 +# NumPeaks = 259 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000000100011011010111110011001011100111101111001111011000111111010111111011111111110111000000000000000000000000000 +56.0495 8.809271 +57.0335 0.851551 +57.0699 0.905583 +59.0492 1.48142 +63.0227 0.295464 +65.0386 8.117112 +66.0464 0.308324 +67.0542 31.902961 +69.0335 18.077498 +69.0699 6.29144 +71.0128 4.287602 +71.0491 4.461472 +73.0284 0.323052 +73.0648 0.248963 +74.0965 0.405984 +77.0384 2.43847 +78.0464 1.069467 +79.0542 45.239536 +80.0494 0.350724 +80.062 0.318338 +81.0335 4.681228 +81.0699 21.137385 +82.0288 1.088045 +82.0413 0.800754 +82.0652 3.834085 +83.0129 0.340207 +83.0491 4.250139 +83.0855 0.72435 +84.0808 100 +85.0284 0.89808 +85.0648 8.525886 +87.0441 0.188291 +91.0543 76.232841 +92.0621 0.862765 +93.07 32.859983 +94.0414 1.422952 +94.0654 0.255379 +94.0778 0.831466 +95.0492 25.984924 +95.0856 12.635573 +96.0571 0.386206 +96.0808 0.288406 +97.0649 4.650934 +99.044 0.330751 +99.0805 0.677123 +101.0596 0.207623 +103.0543 4.905448 +104.0621 1.444403 +105.0448 7.536533 +105.0699 54.427705 +106.0776 0.372984 +107.0492 4.590793 +107.0855 22.811783 +108.0569 1.518102 +108.0809 0.379679 +109.0285 74.706593 +109.0649 13.584757 +110.06 2.319916 +110.0727 0.257694 +110.0966 0.333596 +111.0441 2.377854 +111.0805 6.277185 +112.0756 0.283079 +113.0597 0.880311 +115.0543 9.419753 +116.0621 3.701639 +117.0699 17.774168 +118.0777 1.100793 +119.0493 1.941018 +119.0604 2.339164 +119.0856 33.273861 +120.0571 0.277583 +120.0809 0.175739 +120.0937 0.306901 +121.0284 0.998167 +121.0648 8.255025 +121.1012 4.066339 +122.0728 0.36827 +122.0965 0.25178 +123.044 5.008632 +123.0805 3.950184 +124.0521 0.222825 +125.0237 0.20037 +125.0597 2.27428 +125.0963 0.194149 +127.0389 0.254877 +127.0541 0.347042 +127.0749 0.185558 +128.0621 22.775101 +128.0705 13.538172 +129.0699 21.239425 +130.0779 6.488936 +130.0862 4.47687 +131.0491 1.189025 +131.0856 20.274398 +132.057 1.08771 +132.0933 0.758186 +133.0649 3.434098 +133.1012 8.744945 +134.0726 0.295575 +135.0441 3.013219 +135.0804 5.134578 +135.1169 0.854647 +136.1122 1.744358 +137.0236 0.320458 +137.0598 2.768412 +137.0962 0.978473 +139.0392 1.28967 +139.0753 0.386178 +140.0709 0.212783 +141.0699 12.954832 +142.0778 15.664329 +143.0856 22.576377 +144.057 1.304454 +144.0934 4.072085 +145.065 4.391148 +145.1013 12.244932 +146.0727 2.122894 +146.1091 0.684962 +147.0805 4.513189 +147.1168 2.320697 +148.0883 0.685241 +148.1121 0.197525 +149.0235 0.223495 +149.0597 1.425184 +149.0961 1.130166 +150.0914 0.27909 +151.0753 1.130166 +151.1117 0.279062 +152.0619 1.349867 +152.107 0.934511 +153.0547 0.373486 +153.07 6.098378 +154.0778 3.94162 +155.0341 1.302836 +155.0605 2.371912 +155.0856 11.85574 +156.0935 12.668768 +157.065 2.203957 +157.1013 9.231043 +158.0728 1.784193 +158.109 1.923556 +159.0806 4.229887 +159.1169 4.421693 +160.0882 1.210504 +160.1244 0.195237 +161.0599 0.693247 +161.0962 3.995988 +161.1325 1.437458 +162.1032 0.168625 +163.0755 0.831801 +163.1116 0.386402 +164.1071 0.404254 +165.07 8.205986 +166.0777 3.195987 +167.0856 6.218411 +168.0934 3.883069 +169.0496 0.40233 +169.0648 0.391953 +169.1013 6.264437 +170.0726 0.434269 +170.1091 2.330181 +171.0805 3.232501 +171.1169 4.574669 +172.0883 2.420896 +173.0596 0.184972 +173.0963 2.932295 +173.1325 1.651468 +174.0677 0.265812 +174.1041 0.415887 +175.0753 1.623461 +175.112 1.060373 +177.0915 0.235573 +178.0778 2.727936 +179.0703 0.277053 +179.0856 5.105763 +180.0935 3.684847 +181.0649 0.997665 +181.1013 4.953902 +182.0726 1.099621 +182.1092 1.475451 +182.117 0.473322 +183.0648 0.17956 +183.0805 2.49214 +183.1169 3.543196 +184.0884 1.189359 +184.1247 0.186227 +185.0963 1.450596 +185.1325 1.344149 +186.1038 0.756764 +187.0599 0.38947 +187.1119 1.202749 +189.0701 0.307766 +189.0907 0.572824 +189.1277 0.384588 +190.0778 0.418035 +191.0855 2.042584 +192.0934 1.916833 +192.1015 0.557844 +193.1013 4.328859 +194.1092 1.633615 +195.0804 1.861852 +195.1169 2.695746 +196.0884 1.189276 +196.1248 0.40975 +197.096 1.618608 +197.1326 1.144448 +198.1039 0.923464 +199.0755 0.283999 +199.1119 1.439578 +200.1193 0.209882 +201.1274 0.392566 +202.0778 0.371813 +203.0857 1.003523 +204.0936 0.399066 +205.1014 1.763773 +206.1091 1.429173 +207.0802 0.259061 +207.1169 2.358941 +208.0882 0.798271 +208.1251 0.288351 +209.0963 1.568201 +209.1329 0.795677 +210.1041 0.639354 +210.1131 0.213676 +211.1119 1.1606 +212.1198 0.222156 +213.0905 0.199979 +213.1274 0.289606 +215.0861 0.30082 +216.0937 0.316608 +217.1011 1.464042 +218.1091 0.414269 +219.0803 0.198919 +219.1175 1.299768 +220.088 0.234234 +220.1237 0.245309 +221.0958 0.901706 +221.1323 0.361212 +222.1046 0.332983 +223.0748 0.211584 +223.112 0.784938 +224.12 0.286872 +225.0901 0.207065 +225.1276 0.416445 +229.1019 0.230273 +231.1173 1.264983 +232.1251 0.414994 +233.0962 0.253036 +233.1329 0.313651 +235.1115 0.693749 +236.1196 0.231584 +237.1279 0.324782 +239.1071 0.169853 +245.097 0.206702 +247.1476 0.196381 +249.1275 0.231026 +251.1073 0.189044 +252.1137 0.240037 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011643999982879905 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1914 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +65.0387 0.29596 +72.0808 0.57331 +77.0386 0.60031 +78.0464 1.825729 +91.0543 4.507174 +93.07 0.463628 +95.0493 3.632913 +103.0543 0.137375 +105.0448 0.757698 +106.0415 0.799354 +119.0606 0.347617 +121.065 100 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.0652 0.207939 +65.0385 0.749012 +91.0542 100 +119.0855 1.662697 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011643999982879905 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1914 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +65.0387 1.039349 +70.0652 0.144719 +72.0809 0.787463 +77.0387 1.636792 +78.0465 7.000228 +79.018 0.163436 +81.0336 0.238119 +91.0544 12.867645 +93.07 0.90072 +95.0493 10.186713 +96.0446 0.215349 +103.0545 0.199694 +105.0449 2.929532 +106.0415 2.512528 +107.0492 0.221964 +119.0606 0.307999 +121.065 100 + +# SampleName = FK-506 +# InChI = InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 +# InChIKey = QJJXYPPXXYFBGM-CLAWHKJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04735199991046102 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.4893 +# NumPeaks = 102 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000000100011011010111110011001011100111101111001111011000111111010111111011111111110111000000000000000000000000000 +84.0808 1.727964 +85.0644 0.209926 +111.0805 0.540858 +128.0707 0.33594 +130.0864 1.972097 +145.1008 0.162542 +161.1323 0.280856 +171.1168 1.123535 +173.132 0.225848 +175.1478 0.193976 +181.1227 0.319534 +185.1323 0.252891 +187.1481 0.519589 +189.1273 0.601911 +199.1478 0.215896 +203.1433 0.731279 +207.1164 0.263811 +207.1382 0.404588 +209.1321 0.157165 +213.1269 0.248886 +215.1428 0.16691 +217.1584 0.230216 +219.1747 0.420054 +220.0972 0.275002 +221.1538 1.843594 +234.1127 1.872239 +247.1478 0.205247 +249.1639 2.313222 +254.1025 0.803148 +255.1739 0.186214 +263.1639 0.204504 +265.1584 0.308176 +266.1024 2.101804 +267.1746 0.802151 +280.118 0.277335 +281.1899 0.247757 +283.1691 0.233812 +289.195 0.43185 +291.2107 0.304292 +292.118 0.150561 +293.1531 0.328996 +299.2009 0.578654 +303.2105 0.15788 +304.1179 0.232267 +306.1334 0.183701 +307.2066 0.148879 +310.1288 0.151334 +311.1641 0.216288 +317.2114 0.487573 +321.2216 0.19053 +322.1287 0.185493 +331.2421 0.156249 +332.1493 0.248754 +346.1652 0.161136 +349.2532 0.223024 +362.1591 0.162409 +386.1973 0.389865 +394.2378 0.223906 +407.2953 0.162766 +413.2665 9.172809 +414.27 9.34041 +422.2325 1.135907 +440.2435 2.363909 +450.227 0.249261 +458.2906 0.309594 +465.2497 0.15448 +466.2603 0.433723 +468.2387 0.251762 +472.2694 0.536969 +476.2992 0.175328 +479.2943 0.245458 +482.2543 0.328241 +484.2701 0.464252 +486.2856 1.574211 +488.3006 0.194736 +494.2537 0.290387 +498.2864 0.26297 +500.2649 1.726662 +502.3151 0.467577 +504.296 2.146855 +512.2647 0.379792 +512.3013 0.210422 +514.2803 0.975872 +514.3171 0.24521 +516.297 0.609264 +526.2807 0.398059 +530.3116 2.473828 +532.2909 9.903891 +544.291 0.431729 +548.3223 8.30205 +558.3067 5.918929 +561.3574 0.163458 +576.3173 17.598596 +658.4117 0.52334 +672.4323 1.119253 +700.4215 6.352098 +706.4673 0.27699 +718.4322 22.610446 +736.4429 10.186465 +750.4582 13.100813 +768.4691 100 +786.4794 11.4599 + +# SampleName = FK-506 +# InChI = InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 +# InChIKey = QJJXYPPXXYFBGM-CLAWHKJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04735199991046102 +# MSLevel = MS2 +# IonizedPrecursorMass = 804.4893 +# NumPeaks = 130 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000000100011011010111110011001011100111101111001111011000111111010111111011111111110111000000000000000000000000000 +56.0495 25.279284 +57.0336 0.618185 +57.0699 0.297663 +59.0492 0.386018 +63.0228 1.219431 +65.0386 33.144166 +66.0464 3.3082 +67.0179 1.256584 +67.0542 24.178515 +68.0257 0.317249 +68.0494 0.254072 +68.9971 0.993919 +69.0335 2.72013 +69.0573 0.812708 +69.0699 1.744487 +71.0128 2.706436 +71.0491 1.00584 +74.0965 0.355412 +77.0386 8.519975 +78.0464 5.088504 +79.0542 41.820992 +80.0495 0.227885 +80.0621 0.912929 +81.0335 7.197159 +81.0699 6.025356 +82.0289 0.180938 +82.0414 0.907146 +82.0651 1.660469 +83.0491 1.186042 +84.0808 40.892623 +85.0285 0.263756 +85.0649 1.167274 +89.0386 1.122647 +91.0543 100 +92.062 0.982872 +93.07 6.467568 +94.0415 1.708452 +94.0652 0.647101 +94.0777 0.260837 +95.0492 45.108624 +96.0571 0.256991 +97.0285 0.261055 +97.0649 0.297499 +102.0465 1.921797 +103.0543 14.074041 +104.0621 3.23703 +105.0448 23.414662 +105.07 24.116429 +106.0417 0.301809 +107.0493 2.931402 +107.0854 1.271778 +108.0571 0.729209 +108.0809 0.232113 +109.0285 22.194277 +109.0649 3.282831 +111.0807 0.221201 +115.0543 38.787951 +116.0621 7.098956 +117.0699 12.258439 +118.0779 0.635453 +119.0493 0.657766 +119.0605 0.943891 +119.0856 5.083594 +121.0649 1.125484 +123.0444 0.223165 +123.0804 0.245588 +126.0466 0.664641 +127.0543 2.550594 +128.0621 47.051263 +129.07 19.088511 +130.0779 2.609134 +131.0492 2.295567 +131.0856 2.658862 +132.0571 0.393301 +133.0649 0.781611 +133.1013 0.22903 +135.0441 0.193514 +135.0805 0.323523 +136.1125 0.191495 +139.0542 0.718352 +140.0623 0.253254 +141.0699 28.53159 +142.0779 5.882281 +143.0857 2.749018 +144.0569 1.118009 +144.0936 0.692737 +145.0649 4.696621 +145.1014 0.256091 +152.0622 10.252623 +153.07 12.14987 +154.0778 2.530053 +155.0604 5.405343 +155.0856 6.057709 +156.0934 0.706486 +157.0648 1.255657 +157.1017 0.383154 +158.0732 0.557272 +159.0805 0.397148 +165.07 15.545088 +166.0779 2.558041 +167.0856 3.116105 +168.0569 0.668814 +168.0936 0.287488 +169.0649 1.599529 +169.1014 0.69241 +171.0806 0.72138 +176.0621 0.646719 +177.0701 0.806816 +178.0779 6.134279 +179.0856 3.337333 +181.0653 1.582044 +181.1016 0.199351 +183.0805 0.213891 +185.0958 0.165662 +189.0699 2.445436 +190.0776 1.034946 +191.0856 2.381304 +192.0932 0.721734 +193.1016 0.757551 +194.0728 0.186203 +195.0807 0.679998 +202.0778 2.510931 +203.0855 0.950356 +204.0932 0.280778 +205.0648 0.298072 +205.1012 0.211108 +207.0805 0.199979 +215.0854 0.855072 +217.101 0.177665 +229.1022 0.256091 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04394799998408416 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9809 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +57.9757 36.611234 +61.9706 20.479849 +63.9624 7.500373 +66.0097 0.537267 +68.0016 0.152865 +72.9866 1.919681 +77.9655 1.317305 +79.9812 32.937048 +83.0251 100 +115.9925 0.124963 +142.0086 0.104639 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1013 +# NumPeaks = 78 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +53.0023 0.111817 +57.9872 0.204341 +58.995 1.806986 +59.9666 0.193507 +65.0386 0.559537 +66.0464 0.258674 +68.0495 58.195632 +69.0335 0.193591 +70.0288 0.445719 +70.0651 1.465809 +72.9981 3.780187 +74.0059 3.78681 +77.0383 0.208223 +79.0542 28.899818 +80.0494 0.387628 +82.065 0.980428 +85.0106 0.846154 +86.0059 7.340407 +89.0385 0.23462 +90.0464 1.836203 +91.0542 22.342947 +94.0651 0.191569 +95.0491 1.418142 +95.0603 0.202991 +97.0107 0.255254 +97.0284 0.503852 +99.0263 0.208844 +99.9851 0.19466 +103.0543 2.905316 +105.0446 0.211094 +106.0651 100 +107.0492 0.117457 +108.0444 0.185438 +108.0571 0.122837 +112.0215 4.95448 +114.0008 16.562701 +115.0542 0.883291 +116.0494 0.169222 +117.0573 7.965921 +118.0413 10.244785 +118.0651 35.314035 +119.0491 3.230708 +121.0106 3.433565 +123.0262 3.926606 +124.0217 0.20637 +126.0373 0.633049 +126.055 0.127939 +128.0495 1.381382 +130.0652 2.958038 +131.0492 0.518068 +131.0731 0.275887 +132.0809 0.213528 +134.06 0.636372 +135.0263 1.228445 +137.042 1.491015 +139.0325 0.501191 +140.016 0.113385 +141.0481 0.469612 +146.0601 8.982778 +147.0263 3.715621 +150.0374 1.126881 +158.0271 23.833524 +159.0679 0.191134 +162.0373 2.592381 +164.0527 1.367605 +167.0732 0.108222 +173.0297 0.438991 +174.0374 1.479496 +174.055 1.494628 +178.0322 0.244912 +180.0809 0.233441 +181.089 0.13941 +183.0917 0.181008 +185.1082 0.124441 +190.0326 0.157158 +191.0398 0.111575 +196.0762 0.416551 +229.0802 0.140884 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02400400001079106 +# MSLevel = MS2 +# IonizedPrecursorMass = 705.397 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +101.0961 0.220217 +112.0757 0.30061 +120.0808 4.166308 +129.07 0.419726 +131.0857 0.111168 +144.102 18.510978 +146.0965 1.927698 +147.0804 0.215958 +162.0915 0.37933 +164.1071 0.466241 +167.0728 0.875373 +168.0808 100 +169.0886 1.755011 +170.0964 1.84391 +172.0966 0.429196 +177.1024 0.292389 +183.0921 0.106846 +185.1074 0.271212 +192.1018 0.228974 +212.1183 0.520436 +250.1075 0.344694 +287.1543 0.291819 +311.1751 0.592119 +328.1811 2.06752 +335.1966 42.430938 +363.2181 1.862996 +371.2086 0.632902 +424.2386 2.113903 +499.2708 0.700915 +516.2972 1.194714 +534.3078 10.252805 +612.3554 1.070497 +687.3877 0.298568 +705.3962 0.468727 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04394799998408416 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9809 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +57.9757 43.809391 +61.9706 2.022202 +63.9624 0.611276 +72.9866 2.689366 +77.9655 1.368016 +79.9812 17.973633 +83.0251 100 +97.9818 0.132659 +114.9972 0.143999 +115.0084 1.216671 +115.9925 1.595923 +119.9873 0.11512 +126.0311 0.143536 +136.9484 0.314438 +142.008 1.899082 +158.0029 0.116794 +178.9701 0.12365 +220.9809 39.177417 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 1.98927 +65.0384 0.247376 +68.0494 0.111752 +85.076 16.73887 +86.0837 0.196552 +91.0542 100 +134.0964 0.188462 +175.1231 0.145176 +177.1385 46.450461 + +# SampleName = 1-Benzylpiperazine +# InChI = InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 +# InChIKey = IQXXEPZFOOTTBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024511999981768895 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1386 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100110000100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +56.0495 2.637283 +65.0385 0.577445 +68.0494 0.119475 +85.076 8.004247 +86.0837 0.138794 +91.0542 100 +177.1386 5.578347 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02400400001079106 +# MSLevel = MS2 +# IonizedPrecursorMass = 705.397 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +144.1021 0.146472 +168.0807 2.051995 +311.1759 0.236517 +335.1966 10.897132 +371.2089 0.314519 +424.2382 0.154177 +499.271 0.442243 +534.3078 5.640278 +612.3539 2.016188 +687.3866 3.639938 +705.3971 100 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03053600005387125 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.2398 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +118.0296 0.160166 +134.0248 0.172177 +149.048 1.20627 +160.0397 0.456834 +161.0608 3.463133 +164.0719 0.200737 +176.0352 14.662893 +176.0715 21.228613 +190.051 0.981863 +190.0874 12.488068 +204.1029 7.808438 +205.1104 0.461786 +219.0774 92.540074 +221.093 0.506783 +247.1089 1.388956 +248.1165 100 +263.1037 0.889857 +263.14 2.509225 +279.1707 0.368229 +305.15 0.15498 +378.2396 7.643514 + +# SampleName = Bisoprolol +# InChI = InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +# InChIKey = VHYCDWMUTMEGQY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015528000005815557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.2326 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001000010100100010001100110010100010001101011000001111011011111111011111111111000000000000000000000000000 +53.0023 0.308186 +56.0495 32.740718 +58.0652 7.075881 +63.023 1.249575 +65.0386 0.460236 +69.0699 0.380068 +72.0807 26.664095 +73.0284 1.066364 +74.06 100 +75.044 1.757191 +79.0542 7.260845 +81.0338 0.24957 +81.07 0.301284 +84.0808 3.155699 +89.0386 23.087803 +91.0542 24.513127 +93.0699 0.896822 +95.0491 3.00564 +98.0964 9.295258 +100.1121 2.957041 +103.0543 1.496927 +105.0447 1.056315 +105.0699 12.434498 +107.0492 44.399968 +115.0542 1.996069 +116.1069 24.341253 +117.0698 2.574657 +119.0491 9.394733 +119.0855 1.464109 +121.0647 7.773038 +129.0701 0.258549 +133.0648 17.034189 +134.0601 0.418926 +137.0598 3.749069 +144.0806 0.255371 +145.0649 6.541659 +147.0805 4.078266 +149.0962 0.259271 +162.0913 0.895468 +163.075 0.475788 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.001024000027882721 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0867 +# NumPeaks = 85 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +57.9757 0.165867 +71.9913 0.208422 +73.0117 0.696 +74.0071 0.37021 +96.0456 0.344827 +96.9992 0.12755 +99.9861 0.116154 +100.0226 1.298449 +100.0404 0.170759 +102.0019 0.68614 +102.0349 0.848635 +102.0383 1.018999 +104.0507 0.109105 +107.0615 2.837675 +108.0457 0.106603 +109.0771 10.055331 +112.0227 2.360866 +112.0405 3.663448 +116.0507 0.195147 +119.0616 0.441222 +121.0773 0.942369 +123.0565 0.139796 +124.0227 0.810894 +124.0404 2.725612 +126.0198 0.923359 +126.0383 2.327692 +128.0177 0.150767 +129.0014 0.246856 +134.061 0.167035 +135.0565 8.250642 +137.0719 0.696008 +139.0874 0.327175 +140.0354 1.651544 +142.0332 2.592223 +147.0565 1.346078 +149.072 1.201579 +151.0513 3.370801 +152.0175 1.781016 +156.0125 7.22382 +158.028 1.697773 +159.0563 0.909697 +162.0436 1.511879 +163.0514 1.894026 +165.0669 8.833857 +166.0332 3.025451 +169.0441 4.168261 +171.0564 0.200615 +172.0881 0.137925 +173.0483 0.719515 +173.0719 11.651021 +175.0512 1.283016 +181.0648 0.830785 +187.0514 2.494808 +189.067 28.438519 +190.0332 0.115968 +196.0074 2.469294 +196.031 0.831427 +197.1084 0.482741 +200.059 0.211632 +201.067 3.387583 +205.0443 1.049265 +207.0597 22.26811 +207.0925 1.720978 +212.1194 0.142144 +213.034 0.210866 +213.1031 0.188098 +216.0777 14.971676 +219.0775 3.718474 +224.1193 15.663373 +225.1033 4.970331 +231.1137 0.102643 +233.039 39.958588 +240.1143 8.002816 +241.0981 1.194673 +251.0827 2.052175 +252.0903 1.77711 +256.1092 9.1543 +258.1069 2.01929 +259.0911 1.619901 +268.1092 100 +269.0937 0.118896 +274.1021 0.875309 +275.0861 20.945137 +302.0969 22.49763 +312.0991 8.427128 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01746399993862724 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.2544 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +56.0495 10.55889 +57.07 0.911179 +72.0442 0.392985 +72.0807 0.237213 +74.0601 47.903106 +74.0964 20.888493 +86.0964 0.356439 +100.0757 7.309923 +112.1121 0.960922 +130.1227 9.01674 +178.0498 0.202103 +186.0552 0.188327 +189.0657 0.361611 +204.0657 8.758095 +216.0657 8.560426 +233.0922 32.805958 +234.0762 0.238459 +247.1442 1.458844 +251.1029 100 +251.139 72.428411 +262.1552 2.272027 +263.1391 5.77625 +264.171 0.988315 +277.1548 12.594068 +282.1813 2.868503 +289.1548 15.924094 +306.1814 86.059818 +307.1653 99.095443 +324.1919 79.926887 +362.2432 2.503026 +380.2547 66.035963 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03053600005387125 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.2398 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +59.0138 0.185708 +78.0348 0.264756 +93.0345 0.161701 +106.0298 0.655755 +118.0295 0.33941 +119.0502 0.197549 +120.0456 0.138067 +134.0248 4.692008 +134.0611 2.388722 +135.0452 0.56482 +148.0401 0.419142 +148.0531 0.132367 +148.077 0.215417 +149.0481 4.113313 +150.056 0.519137 +160.0403 1.93913 +161.0608 4.802097 +163.0764 0.124857 +175.064 0.141281 +176.0711 100 +188.0717 0.169778 +190.0873 30.888688 +204.1029 10.014161 +219.0774 14.997067 +247.1088 0.773078 +248.1165 0.32224 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.0652 0.174795 +65.0384 0.412377 +91.0542 100 +119.0855 8.23204 +150.1276 0.961545 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02003999992439276 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.099 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +90.0349 2.54926 +93.0346 4.469221 +102.0349 0.416835 +115.0303 0.392536 +117.0461 1.10761 +118.0299 100 +121.0295 1.726661 +131.0376 0.376062 +132.033 3.186328 +133.0408 10.761988 +160.0517 0.272813 +166.0662 0.336563 +169.0657 0.560292 +180.0581 0.444723 +191.0617 0.306272 +194.0611 1.43154 +197.0611 0.16192 +206.0609 0.169617 +209.0718 0.766247 +217.0644 0.187784 +218.0723 0.528387 +222.0559 0.338071 +223.0641 0.558469 +234.0669 0.284146 +252.0777 23.913826 +308.0832 0.380212 +328.1091 0.219416 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024759998495937907 +# MSLevel = MS2 +# IonizedPrecursorMass = 548.2425 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +55.0544 0.134346 +57.0699 0.494847 +65.0385 0.369113 +67.0542 5.812854 +69.0335 100 +85.0284 0.139292 +85.0647 0.671689 +86.0964 1.210129 +91.0541 0.137941 +92.0492 0.904455 +95.0491 1.006708 +100.1121 0.479826 +108.0445 1.325468 +110.0601 0.129754 +113.0597 29.2459 +113.1073 2.138342 +114.1151 0.589394 +120.0807 2.886776 +127.1229 0.208543 +129.0698 1.29856 +131.0851 0.118743 +134.0964 0.188298 +146.0965 1.950199 +156.0114 42.109654 +158.0961 0.13792 +164.1071 2.432641 +189.1021 0.272787 +200.1433 1.632104 +202.159 4.26977 +218.1538 0.868847 +220.1696 0.733756 +237.1961 1.413423 +241.1005 16.63351 +245.165 1.406217 +263.1755 0.562178 +357.1635 0.93972 +375.1735 0.514602 +392.2004 12.277718 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03053600005387125 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.2398 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +161.0609 0.115433 +176.0345 1.455504 +176.0716 1.060244 +190.0511 0.13243 +190.0871 0.699483 +204.1027 0.370213 +219.0775 3.926665 +221.0937 0.160391 +247.1089 0.122778 +248.1166 32.007842 +263.1034 0.114598 +263.1401 2.228368 +335.2219 0.103402 +378.2396 100 + +# SampleName = Valganciclovir +# InChI = InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 +# InChIKey = WPVFJKSGQUFQAP-GKAPJAKFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00819599995338649 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1579 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000011000001011011110111100011110011110110001100110100001011111001101011101011110111010111111111111111111000000000000000000000000000 +65.0145 0.135122 +66.0098 0.539195 +82.0411 0.183678 +92.0253 0.207355 +107.0363 2.260144 +108.0203 0.466053 +116.0718 100 +119.0362 1.768454 +120.0201 0.15102 +120.0566 0.138003 +126.0309 2.492436 +133.0156 9.62723 +134.036 3.416867 +135.0313 0.177006 +150.0421 69.172651 +151.026 0.824778 +162.0421 16.451412 +163.0626 0.10811 +164.0574 0.135088 +176.0576 9.269858 +188.0577 2.049103 +206.0682 31.097943 +236.0788 52.229364 +254.0894 8.273801 +353.1577 10.733356 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01527200004147744 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.2952 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +171.1167 0.166949 +466.2733 1.299144 +484.2849 3.942168 +502.2953 100 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02003999992439276 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.099 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +93.0346 0.359491 +102.0349 0.102037 +118.0299 4.19531 +132.0329 0.110657 +133.0408 6.855442 +160.0516 0.348396 +169.0657 0.161309 +194.0611 0.379716 +209.072 1.706999 +234.0673 0.202324 +251.0696 0.262828 +252.0777 8.889699 +310.0987 2.001772 +326.0938 0.8253 +328.109 100 +372.0988 1.169449 + +# SampleName = Valganciclovir +# InChI = InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 +# InChIKey = WPVFJKSGQUFQAP-GKAPJAKFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00819599995338649 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1579 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000011000001011011110111100011110011110110001100110100001011111001101011101011110111010111111111111111111000000000000000000000000000 +116.0717 16.870571 +126.0308 0.100552 +133.0155 0.530803 +150.042 3.924347 +162.0417 0.891401 +176.0576 0.395878 +206.0682 12.854372 +236.0787 20.015659 +254.0893 1.647106 +353.1577 100 + +# SampleName = Diltiazem +# InChI = InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 +# InChIKey = HSUGRBWQSSZJOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004311999987294257 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1686 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000001000000000000000000000010010000000001011000101000110100011010000110001000011110111101111011100000001111011111111111011111111111111000000000000000000000000000 +72.0807 0.418871 +109.0106 0.155499 +137.0597 0.224647 +178.0321 12.27611 +223.0902 0.443278 +310.09 1.045319 +312.1055 1.347884 +355.1474 0.219837 +370.1112 6.8852 +415.169 100 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04552400002921786 +# MSLevel = MS2 +# IonizedPrecursorMass = 546.2279 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +63.9624 3.018557 +92.0506 2.143097 +107.0376 0.229799 +155.0047 0.966118 +156.0125 100 +171.9562 0.369208 +189.1396 1.128694 +227.086 5.223449 +373.159 2.93727 + +# SampleName = Deferasirox +# InChI = InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) +# InChIKey = BOFQWVMAQOTZIW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02003999992439276 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.099 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000001010110010000000000101100000000000000010000001111111100010101010110111110101010101111011111000000000000000000000000000 +90.0349 1.058339 +93.0346 4.991527 +102.0349 1.128109 +115.0302 0.422669 +117.046 1.557396 +118.0299 100 +121.0296 1.911817 +131.0376 0.383028 +132.033 3.88007 +133.0408 37.374716 +153.0709 0.430753 +160.0516 1.138771 +166.0661 0.604443 +168.0454 0.252712 +169.0658 1.594438 +180.0581 1.328797 +181.054 0.120478 +181.0655 0.227752 +181.0773 0.118149 +182.0616 0.126986 +191.0617 0.601474 +194.0611 3.674056 +197.0609 0.255607 +206.0486 0.112605 +206.0607 0.127081 +207.0565 0.281596 +208.0646 0.10641 +209.0719 6.021966 +210.0559 0.28852 +217.0647 0.442029 +218.0721 1.016126 +222.0555 0.270708 +223.0639 1.580035 +223.0745 0.121251 +224.0714 0.126164 +233.0595 0.236289 +234.0671 1.047106 +251.0702 1.224753 +252.0777 74.149556 +308.0831 0.75571 +309.0914 0.10126 +310.0987 1.437565 +326.0941 0.904763 +328.1091 6.625877 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04552400002921786 +# MSLevel = MS2 +# IonizedPrecursorMass = 546.2279 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +91.0427 29.527674 +92.0506 88.50787 +93.0347 1.880397 +107.0376 87.510612 +108.0456 3.898175 +132.0693 2.228324 +155.0045 9.916319 +156.0125 100 +227.0862 7.964945 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01235600001336934 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.142 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +153.0104 0.278885 +154.0058 19.55075 +155.0826 0.126301 +199.0889 0.70002 +221.0932 0.141715 +242.0946 2.127886 +284.1054 0.742672 +358.1419 100 + +# SampleName = Benserazide +# InChI = InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) +# InChIKey = BNQDCRGUHNALGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1084 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000111000000000000001001000001110101000011110110100100010000111110001010010101100010000001110111010101111011111011111000000000000000000000000000 +53.0023 0.936342 +55.0179 0.299572 +57.0448 3.569888 +58.0288 0.589288 +59.024 8.859849 +60.0444 40.346102 +61.0397 6.042777 +65.0386 89.004927 +68.0131 2.952113 +70.0288 0.961297 +71.0127 1.236234 +74.0964 0.257263 +83.0491 1.707709 +85.0396 84.199648 +93.0335 9.886086 +95.0491 0.589641 +103.0502 2.765636 +111.044 30.593952 +121.0283 48.871044 +139.0389 100 + +# SampleName = Valganciclovir +# InChI = InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 +# InChIKey = WPVFJKSGQUFQAP-GKAPJAKFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00819599995338649 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1579 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000011000001011011110111100011110011110110001100110100001011111001101011101011110111010111111111111111111000000000000000000000000000 +65.0145 1.054389 +65.9985 0.574945 +66.0097 1.401895 +67.0302 0.364611 +82.041 1.624413 +92.0254 2.529084 +93.0095 0.129647 +107.0364 5.668098 +108.0204 2.508274 +116.0717 100 +119.0363 13.120357 +120.0203 1.253442 +120.0567 0.552707 +126.0309 13.45454 +133.0156 30.775801 +134.036 13.274533 +135.0313 1.03418 +136.0515 0.136909 +144.0316 0.553834 +145.0518 0.40399 +149.034 0.12569 +150.042 59.941838 +151.0261 2.819806 +162.0421 28.51773 +163.0629 0.115422 +176.0576 8.20939 +188.0579 1.860066 +206.0682 4.812336 +236.0786 4.609088 +254.0895 2.679203 + +# SampleName = Diltiazem +# InChI = InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 +# InChIKey = HSUGRBWQSSZJOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004311999987294257 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1686 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000100000000000000001000000000000000000000010010000000001011000101000110100011010000110001000011110111101111011100000001111011111111111011111111111111000000000000000000000000000 +58.0652 0.366473 +72.0808 3.366327 +109.0104 0.461178 +121.0648 0.864799 +137.0598 3.438236 +150.0374 1.759661 +178.0322 100 +179.0704 0.171005 +191.04 1.359304 +223.0902 1.535303 +234.0585 0.335407 +310.0899 5.587058 +312.1057 3.251098 +328.1007 0.309402 +355.1478 0.308709 +370.1113 2.874582 +415.1689 4.570463 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024759998495937907 +# MSLevel = MS2 +# IonizedPrecursorMass = 548.2425 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +80.0494 2.127023 +83.0493 0.833377 +84.0806 0.688516 +85.0284 0.941816 +85.0647 3.080868 +86.0964 7.428214 +91.0542 4.58498 +92.0494 52.811655 +93.0698 0.613505 +94.0649 0.753539 +95.0491 6.335383 +96.0808 0.920667 +100.1121 1.051117 +103.0542 3.496227 +105.0698 0.670457 +108.0444 83.711409 +110.0601 10.210336 +113.0597 10.502707 +113.1072 2.89208 +114.115 1.276482 +117.0697 1.198576 +120.0555 1.30902 +120.0807 22.53534 +127.1231 4.229147 +128.0617 0.608301 +129.0698 19.059142 +131.0855 1.30919 +144.0807 3.582348 +146.0599 1.111845 +146.0965 8.596962 +156.0114 100 +158.0965 1.2523 +200.1431 1.13254 +202.159 5.140161 +220.1696 0.693975 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03964399996903012 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1565 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +53.0023 0.606951 +58.0087 0.135434 +60.0244 0.125059 +71.0855 0.963878 +73.0284 1.201495 +85.0196 0.62827 +87.0352 5.469332 +112.0305 1.918228 +113.0145 9.543577 +130.0411 100 +131.0249 0.638456 +156.0202 3.227073 +174.0308 4.73378 +204.0092 0.289055 + +# SampleName = Diltiazem +# InChI = InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 +# InChIKey = HSUGRBWQSSZJOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004311999987294257 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1686 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000100000000000000001000000000000000000000010010000000001011000101000110100011010000110001000011110111101111011100000001111011111111111011111111111111000000000000000000000000000 +58.0652 1.562352 +65.0386 0.347296 +70.0652 0.415472 +72.0808 7.373318 +91.0543 0.218533 +94.0414 0.188591 +109.0108 12.235652 +109.0649 0.944496 +117.0573 0.442254 +118.0652 0.748586 +121.065 2.092151 +133.0648 0.129111 +136.0217 0.212378 +137.0599 6.033755 +146.06 0.140202 +148.0216 0.164642 +149.06 0.437031 +150.0374 65.360982 +152.0533 0.132747 +162.0374 0.214397 +163.0454 0.115302 +163.076 0.125595 +164.0165 0.103415 +174.0374 1.003773 +177.0549 0.12036 +178.0323 100 +191.0401 3.249563 +192.0481 0.599726 +267.0716 0.106164 +295.0666 0.529717 +310.0897 1.706367 +328.1003 0.369292 + +# SampleName = Diltiazem +# InChI = InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 +# InChIKey = HSUGRBWQSSZJOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004311999987294257 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1686 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000100000000000000001000000000000000000000010010000000001011000101000110100011010000110001000011110111101111011100000001111011111111111011111111111111000000000000000000000000000 +58.0652 1.71032 +65.0386 4.565554 +68.9792 0.564513 +70.0652 1.046168 +72.0808 7.149755 +91.0543 1.689201 +94.0414 1.202148 +95.0493 0.739491 +106.0653 0.525013 +108.0029 0.478933 +109.0108 100 +111.0265 0.330134 +117.0573 3.04249 +118.0652 1.223536 +121.0649 2.594357 +130.0652 0.700099 +133.065 0.3136 +135.014 1.04176 +136.0218 0.747087 +137.0598 2.335064 +148.0221 0.479617 +149.0297 0.848037 +149.0601 0.11523 +150.0374 76.397567 +162.0373 0.583652 +163.0452 0.497719 +164.0167 0.111019 +173.0298 0.349983 +174.0374 0.941417 +178.0323 13.194869 +191.0403 0.546205 +223.0456 0.454629 + +# SampleName = Diltiazem +# InChI = InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 +# InChIKey = HSUGRBWQSSZJOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004311999987294257 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1686 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000001000000000000000000000010010000000001011000101000110100011010000110001000011110111101111011100000001111011111111111011111111111111000000000000000000000000000 +58.0652 0.785186 +72.0808 5.435162 +109.0108 2.296921 +109.0649 0.120012 +118.0651 0.201844 +121.0649 2.137334 +137.0599 4.602324 +149.0601 0.107359 +150.0374 21.246904 +162.0373 0.20342 +174.0375 0.59499 +177.0549 0.212707 +178.0322 100 +191.0402 2.843716 +192.0478 0.402563 +223.0905 0.137332 +234.0582 0.143136 +295.0668 0.112206 +310.0898 3.024066 +312.1059 0.139449 +328.1007 0.602611 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01235600001336934 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.142 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +65.0145 2.578279 +65.9985 4.299731 +77.0146 3.190371 +80.0017 3.046505 +80.0141 0.865353 +83.005 5.661712 +84.0255 2.21071 +85.0207 1.160753 +85.0659 2.950769 +87.0815 0.796132 +89.0145 2.036281 +93.0094 1.97121 +95.0252 0.772425 +97.0208 7.643062 +99.0364 2.415474 +105.0092 1.012573 +106.0173 10.432654 +107.0251 14.878152 +109.0045 0.649835 +109.0206 0.664903 +111 0.757194 +113.0157 4.537658 +113.9998 0.841637 +120.0202 0.752593 +122.0123 1.14336 +125.0156 34.473966 +129.0106 5.773512 +133.0046 0.61086 +135.0201 2.437136 +136.0152 0.840911 +141.0106 1.258906 +148.0153 3.050688 +150.0071 2.468535 +151.0146 0.70549 +153.0106 100 +154.0058 92.482513 +155.0827 11.739611 +164.0103 0.86539 +168.022 0.594214 +176.0097 0.873991 +179.0826 2.872723 +199.0884 2.391803 +221.0932 3.246694 + +# SampleName = Benserazide +# InChI = InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) +# InChIKey = BNQDCRGUHNALGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0939 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000111000000000000001001000001110101000011110110100100010000111110001010010101100010000001110111010101111011111011111000000000000000000000000000 +71.0251 1.744218 +86.036 10.275645 +88.0516 15.794957 +109.0295 13.087393 +118.0623 59.897876 +125.0244 3.542564 +128.0351 0.127072 +137.0244 100 + +# SampleName = Doxylamine +# InChI = InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 +# InChIKey = HCFDWZZGGLSKEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010675999988052354 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1805 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001010010100000001101100110100110011000001000011001101101111011011110111111000000000000000000000000000 +70.065 0.211348 +72.0807 2.239417 +90.0913 0.743836 +96.0443 0.224124 +104.0494 0.258311 +134.0599 0.108199 +139.0539 0.225567 +166.0652 1.284366 +167.073 100 +180.0806 0.940727 +181.0883 0.662996 +182.0963 2.526104 + +# SampleName = Doxylamine +# InChI = InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 +# InChIKey = HCFDWZZGGLSKEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010675999988052354 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1805 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001010010100000001101100110100110011000001000011001101101111011011110111111000000000000000000000000000 +72.0807 1.284712 +90.0913 18.127188 +167.0725 1.666197 +180.0804 0.15832 +182.0964 100 +226.1221 0.430031 +271.1804 25.864616 + +# SampleName = Benserazide +# InChI = InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) +# InChIKey = BNQDCRGUHNALGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1084 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000111000000000000001001000001110101000011110110100100010000111110001010010101100010000001110111010101111011111011111000000000000000000000000000 +57.0448 1.234162 +59.024 1.854995 +60.0444 10.71347 +61.0397 3.530846 +65.0386 4.786463 +68.013 0.500052 +70.0287 0.366729 +71.0127 0.467505 +73.0283 0.134168 +85.0396 92.833851 +93.0334 0.99879 +103.0502 26.115665 +111.044 6.583007 +120.0767 4.904769 +121.0283 5.429236 +139.0389 100 + +# SampleName = Benserazide +# InChI = InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) +# InChIKey = BNQDCRGUHNALGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046579999946061434 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1084 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000111000000000000001001000001110101000011110110100100010000111110001010010101100010000001110111010101111011111011111000000000000000000000000000 +60.0443 0.578413 +61.0397 0.380347 +85.0396 15.180192 +103.0502 22.98823 +120.0767 100 +132.0768 1.19698 +139.0389 28.075375 +241.0821 0.186382 +258.1094 0.375096 + +# SampleName = Darunavir +# InChI = InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 +# InChIKey = CJBJHOAVZSMMDJ-HEXNFIEUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024759998495937907 +# MSLevel = MS2 +# IonizedPrecursorMass = 548.2425 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000101111100101100001110001011011010111100111000111011101111100101111011111111111101111110111111111111011111111111000000000000000000000000000 +80.0495 18.499615 +83.0491 3.103944 +85.0284 0.720297 +86.0963 1.200672 +91.0542 16.848928 +92.0495 100 +93.07 0.995778 +95.049 5.814415 +103.0542 13.398232 +105.0697 0.970956 +108.0444 95.037049 +110.0601 34.958005 +113.0597 1.287962 +117.0698 4.318496 +120.0558 0.803024 +120.0807 12.858737 +128.0494 3.977266 +128.0621 11.720032 +129.0699 18.181024 +145.0647 1.561091 +146.0601 2.896824 +146.0964 0.968835 +156.0112 3.024739 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012179999998807034 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1451 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +79.0542 0.417868 +81.0699 4.117188 +82.0652 0.200268 +84.0808 1.234831 +98.0964 20.474671 +232.0968 0.332667 +301.0295 8.533745 +315.1074 0.348062 +318.0558 0.426505 +397.1342 0.318785 +398.1186 100 +415.1451 68.879053 + +# SampleName = Imiprothrin +# InChI = InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3 +# InChIKey = VPRAQYXPZIFIOH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03318399996032895 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1652 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000010000100000100000000100000000000010000000000000001000000011110100010110010010011101100000100111100001001111001111001000111011110010111001111111110011000000000000000000000000000 +53.0023 3.227332 +53.0387 3.562582 +54.0339 0.249973 +55.018 6.94272 +55.0543 4.674984 +56.0132 23.465689 +57.07 1.846074 +59.0492 3.18037 +65.0387 8.134309 +66.0465 1.472476 +67.0417 4.876087 +67.0543 31.062886 +68.0495 6.816127 +69.0336 10.673926 +69.0699 9.718633 +77.0386 1.531485 +79.0543 59.417634 +80.0495 11.589305 +81.07 100 +82.0289 0.652929 +83.0491 0.808413 +83.0857 1.430141 +91.0543 43.599031 +93.0699 33.848561 +94.0288 1.306456 +94.0413 0.616203 +94.0778 2.43115 +95.0492 21.511982 +95.0856 13.894745 +96.0445 2.415417 +103.0543 3.881692 +105.0449 4.115515 +105.07 32.792486 +106.0777 1.346841 +107.0493 2.277861 +107.0856 23.517815 +108.0571 1.491196 +108.0934 1.823409 +109.0649 10.634462 +109.1013 1.496143 +110.0599 0.437585 +111.0553 1.310518 +113.0597 0.448705 +115.0541 3.442467 +117.07 3.96709 +119.0605 1.241191 +119.0856 9.35723 +120.0934 4.495616 +121.0649 5.479771 +121.1011 7.699402 +122.0727 0.473395 +123.0555 2.395914 +123.0804 3.238544 +123.1168 2.681271 +128.0622 0.339002 +129.0699 1.994843 +130.0777 3.174974 +133.1012 0.676424 +135.0805 4.644111 +135.1169 3.893632 +145.1014 1.150782 +147.0806 1.261476 +148.0883 1.464673 +161.0965 0.338515 +163.1113 0.87787 + +# SampleName = Medazepam +# InChI = InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3 +# InChIKey = YLCXGBZIZBEVPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04784000003610345 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0997 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000111000001000000110101010001100110111110010000000011011000101101101001011010111101000000000000000000000000000 +63.023 0.175534 +65.0386 7.015473 +79.0542 1.466707 +89.0386 1.583567 +90.0464 0.712269 +91.0542 100 +95.0491 0.726692 +103.0542 0.80366 +104.0495 0.609157 +105.07 0.675598 +106.065 0.684789 +115.0541 0.73745 +116.0494 0.199488 +117.0573 14.68306 +118.0651 0.72655 +125.0152 4.227689 +128.0495 0.647801 +129.0102 0.236672 +130.0652 4.854546 +131.073 3.607518 +132.0811 0.224807 +134.06 0.256562 +138.0106 1.209519 +139.0058 0.185459 +140.0263 0.415749 +150.0106 0.590432 +151.0185 0.467123 +152.0262 3.550126 +153.0341 0.238527 +154.0419 0.154295 +158.0837 0.137072 +164.0262 3.744466 +165.0214 35.456307 +165.0699 8.482914 +166.0419 0.210826 +166.0777 1.61533 +176.0259 0.154754 +178.0777 4.466978 +179.0371 4.043166 +179.0733 1.342347 +179.0855 2.519055 +180.0449 1.957469 +180.0805 1.96388 +181.0884 0.15992 +192.0808 6.547656 +193.0887 29.174855 +194.0966 3.218787 +195.1042 0.660643 +203.0727 0.813344 +204.081 3.287836 +205.0888 0.868946 +206.0965 34.092392 +207.1043 39.628285 +212.0387 0.740281 +214.0418 1.594062 +217.0886 1.251217 +218.0965 6.196826 +219.1043 0.706017 +220.0996 0.74383 +221.1073 0.78556 +226.0419 0.615542 +227.0496 8.630619 +228.0575 4.684546 +230.073 1.518479 +235.1228 0.213669 +238.0414 0.961443 +240.0577 0.313327 +241.0525 0.6527 +242.0728 0.568514 +252.0574 0.160302 +254.073 2.263491 +255.0681 1.054667 +271.1006 0.12585 + +# SampleName = Pheniramine +# InChI = InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = IJHNSHDBIRRJRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999963937953 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1699 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001000010100000000001100110100110010000000000011000101101111001011010111101000000000000000000000000000 +91.0542 2.340426 +110.0601 0.193051 +117.0572 0.26605 +118.065 2.182866 +119.073 0.37718 +167.073 10.76117 +168.0808 23.240235 +180.0806 0.162233 +181.0886 0.303974 +194.0965 0.633193 +195.1045 0.446047 +196.1121 100 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03014800000755713 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.2377 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +72.0806 0.15862 +96.0808 0.126651 +97.0284 0.127339 +105.0331 0.16027 +124.1122 1.578397 +142.1228 0.690736 +258.1495 0.221778 +340.2275 1.443103 +358.238 100 + +# SampleName = Midazolam +# InChI = InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 +# InChIKey = DDLIGBOFAVUZHB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020684000048731832 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0855 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000000010001000000000000000000010010000000000011110010101000000001000110101011001100000011110010000000011011000101100101001011010111101000000000000000000000000000 +209.064 0.127896 +244.0326 2.009622 +249.0821 0.412858 +250.0903 0.127177 +258.0482 0.294703 +285.0591 1.083097 +290.109 2.062269 +291.1168 6.650589 +306.0796 0.138541 +309.0598 0.32292 +325.0788 0.108935 +326.0856 100 + +# SampleName = Pheniramine +# InChI = InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = IJHNSHDBIRRJRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999963937953 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1699 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001000010100000000001100110100110010000000000011000101101111001011010111101000000000000000000000000000 +196.112 100 +241.1699 2.118796 + +# SampleName = Pheniramine +# InChI = InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = IJHNSHDBIRRJRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999963937953 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1699 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001000010100000000001100110100110010000000000011000101101111001011010111101000000000000000000000000000 +65.0385 0.518926 +80.0494 0.357255 +91.0542 16.382958 +92.0494 0.572161 +93.0573 0.1932 +94.0651 0.240998 +103.0542 0.299243 +110.0601 1.486255 +115.0542 0.232393 +117.0573 3.630142 +117.0698 0.182216 +118.0651 11.688895 +119.073 3.036294 +129.0697 0.226975 +141.0699 0.199346 +167.073 64.799535 +168.0808 100 +180.0807 1.662584 +181.0886 1.705643 +193.0885 0.251617 +194.0965 4.178608 +195.1043 1.386917 +196.1121 93.509376 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +53.0385 0.205817 +54.0338 0.180189 +80.0494 3.582022 +81.0335 0.305445 +108.0443 0.416354 +136.0505 100 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0736 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +65.0386 0.153261 +77.0386 0.167664 +92.0256 0.819466 +95.0491 1.050057 +130.0287 0.470662 +139.0541 1.650596 +141.0146 0.810827 +151.0541 0.318886 +166.0651 10.125485 +167.0729 100 +169.0646 3.698086 +170.0598 0.578122 +177.0572 3.553123 +178.0651 2.074944 +179.0604 0.751472 +185.0638 1.156484 +187.0553 3.782989 +188.0431 2.127977 +189.0507 1.033302 +194.06 3.654322 +195.0485 3.485444 +195.0678 32.654968 +196.0556 22.147061 +196.0751 4.13743 +197.0509 1.119793 +197.0633 4.19754 +204.0556 1.003412 +214.0663 3.14766 +215.054 5.79737 +216.0619 61.220255 +224.0505 1.619893 +224.061 0.189868 +226.0462 2.377594 +227.0576 1.110907 +229.0533 0.375567 +234.0523 0.713339 +235.0603 13.485419 +236.0683 0.30654 +242.0607 0.81535 +243.049 1.231778 +244.0568 37.681795 +246.0525 1.232715 +247.0442 0.159403 +263.0552 10.267901 +264.063 27.587297 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.046123999993596954 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2238 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +96.0818 0.145653 +124.0768 1.386004 +168.1029 6.59069 +180.1394 0.954862 +222.1136 0.324305 +224.1292 1.1531 +237.1243 0.469252 +249.1972 1.406099 +259.1809 0.14092 +277.1921 0.457495 +293.1874 0.300329 +321.1814 0.246543 +367.2236 100 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0151 0.262449 +51.0229 0.489707 +53.0386 20.069093 +54.0339 7.532579 +56.0495 0.307767 +63.023 8.247399 +64.0182 0.174979 +68.0131 1.675998 +78.0339 0.570669 +79.0416 0.199336 +80.0494 100 +81.0335 14.031563 +82.0287 0.196333 +90.0339 5.659957 +96.0444 0.636789 +106.0288 0.704962 +107.0367 0.733588 +108.0444 4.559152 +124.0395 0.204381 +136.0506 94.807026 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.153 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +62.99 0.321582 +65.0385 8.246234 +66.0464 1.559438 +67.0542 1.090763 +72.0807 4.639204 +74.0963 2.686698 +76.0306 4.094619 +77.0385 0.932347 +78.0464 20.566462 +78.9847 3.768894 +79.0179 1.13318 +79.0417 1.047268 +79.0541 4.364948 +81.0334 1.943183 +86.0965 0.277162 +91.0541 3.05744 +93.0333 0.657323 +94.0413 3.39899 +95.0491 4.370687 +99.0263 1.066034 +100.112 4.342606 +104.0256 1.888287 +104.0494 9.28979 +105.0334 6.237309 +105.0572 16.853125 +106.0413 6.720974 +106.0651 2.204924 +107.0127 2.179557 +107.0491 5.562438 +108.0206 0.788137 +109.0106 4.381308 +109.0283 2.087898 +110.0184 1.16838 +110.0363 0.189997 +120.0443 0.575431 +121.0648 0.578705 +122.0235 1.942973 +122.0362 2.860048 +123.0075 7.790089 +123.0439 1.744634 +124.0517 1.540357 +125.0055 0.625262 +132.0444 4.013427 +133.0522 52.081623 +134.0361 50.748719 +134.0599 9.730156 +135.0438 0.278361 +136.0392 1.277497 +137.0233 2.606932 +141.0183 0.280966 +148.0392 0.271996 +148.0757 1.926648 +149.0469 0.192499 +150.031 1.118515 +153.0006 0.64933 +153.0181 1.369967 +154.0082 0.705945 +154.9796 2.664406 +162.0548 21.584855 +165.042 9.418177 +166.026 38.10177 +170.0031 2.126929 +173.0266 3.138672 +177.0783 39.584793 +178.0497 13.356727 +180.0655 0.955581 +181.9905 1.931313 +183.0222 6.828488 +185.0266 6.374043 +197.0146 0.151734 +209.0681 24.131526 +212.0375 15.615663 +213.0214 100 +216.0087 1.302303 +226.0168 3.746327 +230.0482 0.848092 +241.0403 3.185677 +256.0641 2.590195 + +# SampleName = Midazolam +# InChI = InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 +# InChIKey = DDLIGBOFAVUZHB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020684000048731832 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0855 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000010001000000000000000000010010000000000011110010101000000001000110101011001100000011110010000000011011000101100101001011010111101000000000000000000000000000 +291.1155 0.321303 +325.0767 0.131514 +326.0857 100 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0036 25.947068 +52.0193 11.144883 +65.9986 5.271723 +76.0193 1.211995 +78.0349 58.154778 +105.022 100 +106.0297 0.829523 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032728000007864466 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.2806 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +80.0505 1.506276 +81.0347 3.11553 +82.0662 6.903212 +83.0502 19.553921 +84.0455 10.030708 +86.0612 3.79634 +92.0506 9.013139 +94.0665 1.871607 +96.0454 3.813223 +108.0455 14.799423 +110.0612 68.882913 +112.0768 23.311006 +119.0502 21.302949 +120.0454 20.182939 +121.0294 5.712709 +124.0769 4.698274 +130.0424 24.19649 +131.0502 10.437597 +131.0865 2.083935 +133.0659 10.184975 +134.061 2.240661 +141.0712 4.698585 +143.0502 16.717056 +144.058 15.601236 +145.0659 71.085323 +147.0816 15.821546 +157.0658 100 +159.0815 31.596998 +162.0924 3.145747 +168.082 7.544403 +169.0653 1.622778 +170.0973 12.375334 +171.0812 4.570413 +185.0846 2.564365 +186.0927 18.828731 +187.113 2.68994 +188.1081 68.179177 +190.0873 3.016535 +256.1348 1.828525 +258.1503 9.155787 + +# SampleName = Pheniramine +# InChI = InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = IJHNSHDBIRRJRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999963937953 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1699 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001000010100000000001100110100110010000000000011000101101111001011010111101000000000000000000000000000 +50.0151 0.13224 +51.0229 0.13911 +53.0386 0.175486 +63.0227 0.218892 +65.0386 5.093938 +66.0464 0.174015 +77.0384 0.237822 +78.0338 0.682428 +79.0416 0.231745 +80.0494 0.284359 +89.0385 0.404009 +90.0464 0.761701 +91.0542 17.510565 +92.0495 0.766447 +93.0573 1.563818 +94.0651 0.201251 +95.0492 0.326695 +96.0444 0.888649 +103.0542 0.565868 +104.0494 0.597721 +105.0448 0.195685 +110.06 1.051884 +115.0542 2.668898 +116.0495 0.238333 +116.062 0.114291 +117.0573 9.884107 +118.0651 23.485124 +119.0729 1.071213 +128.0494 0.797093 +128.0622 0.315361 +129.0446 0.111541 +130.0652 0.140599 +139.0542 2.180896 +140.0497 0.399366 +140.062 2.023595 +141.0575 0.117956 +141.0699 0.804342 +146.0598 0.236119 +152.062 0.473381 +153.0573 0.116773 +153.0698 0.175844 +154.0653 0.125891 +165.07 0.128342 +166.0652 9.480577 +167.0729 100 +168.0807 11.186583 +178.0776 0.11562 +179.0729 0.206745 +180.0807 2.395339 +181.0885 0.223768 +184.0757 0.123167 +191.073 0.106586 +192.081 0.399451 +193.0886 1.007301 +194.0964 3.324542 +196.1121 0.424212 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0487839999436801 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1337 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +61.9706 1.907297 +63.9623 0.713172 +77.9655 1.005999 +79.9811 27.478432 +92.0506 0.531493 +93.0345 0.132447 +93.9604 0.130247 +107.0503 0.161157 +120.0454 0.124368 +122.0612 1.391079 +156.0125 100 +158.028 0.578436 +172.0074 0.244445 +184.0074 0.691787 +186.023 11.209246 +200.0023 0.148317 +261.1483 2.595669 +340.1334 15.182546 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032728000007864466 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.2806 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +80.0505 2.740019 +81.0345 3.533914 +82.066 3.119533 +83.0503 14.573005 +84.0455 4.214888 +86.0612 3.439995 +92.0506 10.760573 +96.0456 3.337184 +108.0454 13.470496 +110.0611 26.368973 +112.0767 2.498935 +119.0503 15.288197 +120.0457 11.516698 +130.0424 4.372112 +131.0502 2.754484 +133.0657 3.688675 +143.0502 19.062004 +145.0659 19.727346 +157.0659 100 +159.082 2.971202 +168.0818 3.175761 +170.0611 4.449725 +170.097 2.63402 +186.0925 5.86847 +188.1079 10.423858 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +53.0386 0.931547 +78.0464 0.519602 +80.0495 1.894052 +81.0336 0.126684 +91.0417 5.855463 +119.0479 2.97829 +136.0506 100 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0035 5.283908 +52.0192 25.179667 +76.0195 1.083747 +78.0349 86.846371 +105.0219 7.451636 +106.0298 77.459375 +134.036 100 + +# SampleName = Medazepam +# InChI = InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3 +# InChIKey = YLCXGBZIZBEVPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04784000003610345 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0997 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000111000001000000110101010001100110111110010000000011011000101101101001011010111101000000000000000000000000000 +91.0541 3.176308 +106.0652 0.472937 +117.0572 0.133078 +120.0807 0.133085 +152.026 0.282282 +165.0214 0.344478 +166.0419 0.434846 +179.037 0.277018 +180.0448 6.629755 +206.0959 0.10504 +207.1044 1.675701 +218.0966 0.119007 +219.1043 0.791028 +228.0575 0.881215 +230.0732 0.316009 +235.123 0.126565 +236.1312 0.211898 +242.0731 9.496398 +243.081 0.150581 +244.0889 0.129515 +254.0732 1.704982 +256.0764 0.128504 +271.0996 100 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0152 2.024733 +51.0104 0.316934 +51.023 2.702694 +52.0183 21.398819 +53.0023 1.269753 +53.0386 0.759545 +53.9975 0.402797 +54.0339 0.164484 +54.0465 1.824617 +61.0073 1.787812 +62.0152 9.551118 +63.023 100 +64.0182 1.497572 +64.0308 17.495716 +65.0261 14.723027 +67.9893 0.230165 +75.0104 0.575386 +76.0182 4.259531 +77.0386 1.109216 +78.0339 0.262437 +78.0464 1.011415 +81.0336 0.416813 +90.0339 1.005976 +91.0418 3.751892 +92.037 0.129922 +105.0448 0.572757 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012179999998807034 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1451 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +56.0495 1.32879 +65.0385 0.15855 +69.0699 0.648864 +70.0651 1.311579 +79.0542 7.318258 +81.0699 37.821496 +82.0651 5.793458 +84.0808 6.908066 +95.0491 0.239288 +96.0809 0.694554 +97.0886 1.910386 +98.0964 66.313214 +107.0125 0.258312 +153.0183 0.184954 +188.1071 0.603428 +189.0522 0.213209 +207.0625 0.224076 +209.0222 1.500686 +216.1023 0.268823 +219.0264 0.275546 +232.0969 16.645728 +236.0292 2.553836 +237.0172 2.555573 +246.0376 0.205947 +253.0288 1.412447 +274.069 0.248312 +279.0272 0.147244 +281.0229 1.294312 +287.0502 1.846712 +298.1053 2.658484 +301.0295 100 +314.0999 0.735204 +315.1077 8.994423 +318.0559 1.692488 +397.1359 0.131079 +398.1187 90.669268 +415.1453 2.120824 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011643999982879905 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1914 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +72.0808 0.663928 +78.0462 0.332535 +91.0543 0.127136 +95.0493 0.153123 +119.0606 0.619827 +121.065 100 +164.1183 0.408329 +241.1338 43.19334 +286.1916 1.523655 + +# SampleName = N,N-Dimethyldipropylenetriamine +# InChI = InChI=1S/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3 +# InChIKey = OMKZWUPRGQMQJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023671999969110402 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1808 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000010000010101110001001000000100010001001100110100010000011010000001000100001110101011010110000000000000000000000000000000 +58.0653 25.880297 +70.0652 2.482534 +72.0808 0.160491 +86.0965 100 +87.0917 0.441235 +98.0965 33.403581 +103.123 0.279612 +115.1231 16.931033 +143.1544 0.474957 +160.181 3.153989 + +# SampleName = N,N-Dimethyldipropylenetriamine +# InChI = InChI=1S/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3 +# InChIKey = OMKZWUPRGQMQJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023671999969110402 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000010000010101110001001000000100010001001100110100010000011010000001000100001110101011010110000000000000000000000000000000 +58.0652 6.197658 +70.065 0.381042 +86.0965 100 +87.0917 0.616156 +98.0965 9.840186 +103.123 0.600597 +115.123 37.357411 +143.1543 2.489339 +160.1809 93.284173 + +# SampleName = Midazolam +# InChI = InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 +# InChIKey = DDLIGBOFAVUZHB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020684000048731832 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0855 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000100000000000000000010001000000000000000000010010000000000011110010101000000001000110101011001100000011110010000000011011000101100101001011010111101000000000000000000000000000 +95.0604 0.309771 +128.0495 0.106192 +129.0573 0.619275 +137.0152 0.113717 +148.0557 0.112646 +152.0262 0.315152 +164.0261 1.198178 +169.0761 0.337725 +170.0839 0.929733 +173.0514 0.102203 +183.0606 0.333936 +184.0682 0.516506 +189.0215 1.018679 +189.0823 0.974202 +195.0796 0.102977 +196.0682 0.711882 +203.0737 0.104558 +205.0529 1.726447 +208.056 2.428211 +209.0637 8.552875 +214.0774 0.755128 +215.0855 0.5682 +217.0216 0.393924 +222.0712 0.971767 +223.0794 1.851865 +224.0265 0.29729 +227.0742 0.107013 +229.0765 0.109904 +230.0481 2.811392 +231.0373 0.75373 +231.0555 0.798872 +232.0325 0.370212 +236.0868 0.109004 +243.0923 0.396126 +244.0326 26.555052 +245.0405 0.919506 +249.0824 11.17115 +250.0902 6.860132 +255.0692 0.285052 +257.0399 0.909273 +258.0482 4.865678 +263.098 0.600468 +264.106 0.275706 +265.0529 2.093808 +268.0331 0.33417 +270.1027 1.481015 +271.1103 0.550478 +272.0509 0.127416 +273.0593 0.172492 +273.0827 0.121429 +274.0906 0.431582 +276.0927 0.114397 +282.049 0.113882 +283.0431 0.139213 +284.0512 1.37101 +285.0591 14.291902 +289.0531 0.687707 +289.101 0.414832 +290.109 17.669355 +291.1167 100 +297.0595 0.762107 +298.0665 0.134019 +299.0747 1.345746 +306.0795 1.901107 +309.0591 5.54862 +311.0618 1.017375 +325.0779 2.210384 +326.0857 78.042103 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011643999982879905 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1914 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +72.0808 0.567913 +78.0463 0.357157 +91.0543 0.520475 +95.0493 0.431236 +106.0414 0.113382 +119.0606 0.482743 +121.065 100 +241.1337 3.241804 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0036 1.109855 +52.0193 1.940328 +65.9986 0.154347 +78.035 100 +105.022 48.647364 +106.0299 18.418612 +122.0249 0.203023 +134.036 4.906836 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +53.0386 0.628916 +54.0338 0.434462 +63.0228 0.13637 +68.0131 0.132289 +80.0494 9.669435 +81.0335 0.858701 +90.0338 0.352707 +108.0444 0.983324 +136.0505 100 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001876000055744953 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2384 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +53.0388 0.134768 +55.0544 0.84099 +56.0496 9.912077 +69.07 3.81043 +70.0652 1.927918 +72.0808 13.538673 +73.0649 3.339789 +74.0237 4.44164 +79.0543 0.662102 +81.07 2.866623 +96.0809 0.131034 +97.1013 0.255707 +98.0966 100 +100.1122 0.236934 +102.0551 0.379073 +107.0857 0.389832 +124.1122 7.284511 +130.0865 0.64214 +144.1021 0.666647 +152.1073 0.260617 +168.1025 0.120281 +170.1177 2.858579 +172.1334 4.593151 + +# SampleName = Ticlopidine +# InChI = InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 +# InChIKey = PHWBOXQYWZNQIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02412800000684001 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0608 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100000001010110101010001100000101110010011000010011000001101101001011010011101000000000000000000000000000 +89.0383 0.360824 +111.0263 0.58864 +125.0153 100 +138.0375 0.321272 +154.0419 74.956926 +235.0342 0.462287 +264.0609 1.744324 + +# SampleName = Imiprothrin +# InChI = InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3 +# InChIKey = VPRAQYXPZIFIOH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03318399996032895 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1652 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000010000100000100000000100000000000010000000000000001000000011110100010110010010011101100000100111100001001111001111001000111011110010111001111111110011000000000000000000000000000 +59.0492 0.204514 +67.0543 0.529388 +69.0334 0.100203 +79.054 0.140142 +81.0699 2.445336 +93.0699 0.987758 +95.0492 0.191848 +95.0855 0.63534 +107.0855 0.83868 +109.0648 2.203697 +109.1012 1.105994 +113.0597 8.856453 +114.063 5.748378 +121.0648 0.527786 +121.1011 3.418802 +123.1168 57.502823 +131.0702 0.137166 +133.1012 1.09631 +135.1168 19.393845 +137.1324 0.580996 +139.0501 3.492132 +145.1011 1.657923 +151.1118 100 +163.1117 22.59236 +169.0606 1.745213 +181.1219 0.109399 +193.097 0.203769 +207.1124 0.364028 +219.1128 0.201908 +259.1442 1.910868 +273.1597 9.183252 +275.1752 0.123697 +283.1442 0.899963 +291.1699 0.168052 +301.1544 11.25 +319.1652 7.374886 + +# SampleName = N,N-Dimethyldipropylenetriamine +# InChI = InChI=1S/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3 +# InChIKey = OMKZWUPRGQMQJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023671999969110402 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000010000010101110001001000000100010001001100110100010000011010000001000100001110101011010110000000000000000000000000000000 +56.0496 0.150399 +58.0652 100 +70.0652 21.048954 +71.073 1.467896 +72.0808 0.289477 +84.0809 0.390243 +86.0965 87.273716 +98.0965 45.640024 +115.123 1.980719 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +63.9624 58.162993 +78.9859 100 +155.0172 39.470386 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.046123999993596954 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2238 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +55.0189 2.137866 +57.0346 0.302864 +66.0349 0.193067 +68.0507 0.309677 +71.0502 0.159337 +72.0455 0.913554 +73.0296 0.616033 +81.022 1.080119 +81.0346 1.458354 +83.0502 8.638469 +85.0659 0.244827 +94.0662 0.269809 +95.0377 3.667459 +96.0819 4.001452 +97.0658 0.183056 +106.0662 0.336043 +108.0818 0.184443 +109.0533 3.750485 +120.082 1.660191 +122.0976 1.413811 +124.0768 12.461076 +126.0924 1.131286 +136.0769 0.546711 +150.0924 0.4963 +151.0877 0.530218 +152.1081 0.282339 +160.1131 0.181181 +166.0873 1.145201 +168.103 100 +177.1031 0.306582 +178.1235 0.335083 +180.1394 0.793376 +206.1185 1.29295 +215.1192 0.153896 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006516000013334633 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0735 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +68.0254 57.047588 +89.0244 0.828448 +111.0313 100 +131.0461 0.129111 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +70.0651 0.363892 +77.0384 0.414531 +78.0337 0.349734 +79.0542 1.354414 +80.0494 11.565348 +82.065 0.908211 +84.0807 13.139122 +89.0384 0.481645 +90.0463 0.763409 +91.0541 1.447169 +92.0494 4.45838 +93.0572 1.067744 +93.0698 0.414309 +94.065 0.717082 +95.049 1.058642 +96.0443 1.758926 +103.0541 2.862137 +104.0494 0.295242 +105.0447 0.305106 +105.0697 2.108947 +106.065 25.118256 +110.06 1.102492 +115.0541 5.782264 +116.0493 0.154289 +117.0572 97.153913 +118.065 1.334051 +119.0726 0.111062 +120.0806 12.436988 +129.0573 0.132349 +130.0651 100 +131.0728 2.586956 +132.0806 25.355831 +134.0964 0.116959 +163.1225 0.881913 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0736 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +166.0648 0.156708 +167.0728 2.985079 +195.0678 4.855676 +196.0556 1.551223 +196.0754 0.536411 +197.0636 0.152469 +214.0663 0.274544 +216.0619 5.063349 +224.0505 0.330359 +235.0606 0.397208 +236.0673 0.139577 +242.0607 0.224639 +244.0569 20.98031 +263.0555 1.032285 +264.063 100 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03014800000755713 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.2377 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +50.0153 1.124712 +51.0231 0.505862 +53.0024 0.618009 +53.0387 2.291987 +54.034 9.363532 +55.0544 1.602777 +56.0495 0.213675 +58.0652 70.149953 +63.0078 1.190748 +65.0387 1.811982 +67.0417 2.361324 +67.0543 5.957965 +68.0496 15.145383 +69.0336 9.051457 +69.0699 3.20173 +70.0652 0.553011 +72.0808 100 +74.0965 5.070024 +77.0385 2.556717 +79.0543 50.214533 +80.0496 10.288916 +81.0574 6.467564 +81.07 3.037616 +82.0651 1.9501 +83.0857 2.614873 +86.0965 3.399102 +91.0543 35.330194 +93.0573 0.359449 +93.0701 0.87204 +94.0652 16.154594 +95.0492 23.84026 +96.0446 0.447155 +96.081 1.622798 +97.0285 3.01085 +103.0544 2.649945 +105.0336 36.099024 +105.0448 6.340738 +107.0493 22.10972 +108.081 5.953061 +115.0544 3.365699 +117.07 4.678323 +121.065 0.526509 +128.0622 6.09313 +129.07 17.463148 +141.0702 1.442845 +142.1229 11.721455 +143.0856 2.313665 +145.0651 1.256531 +155.0609 0.636774 +157.0652 1.032193 +165.0703 1.222517 + +# SampleName = Medazepam +# InChI = InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3 +# InChIKey = YLCXGBZIZBEVPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04784000003610345 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0997 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000111000001000000110101010001100110111110010000000011011000101101101001011010111101000000000000000000000000000 +63.0227 0.116579 +65.0386 1.555737 +79.0542 0.90298 +91.0542 100 +103.0543 0.536468 +105.07 0.711772 +106.0651 2.837288 +117.0572 5.179171 +118.0649 0.953962 +120.0806 0.529561 +125.0152 1.720449 +130.0651 1.536168 +131.073 4.074271 +132.0807 0.517636 +134.0602 0.175457 +138.0107 0.166956 +140.0261 0.949023 +145.0761 0.205127 +150.0103 0.100738 +151.0182 0.234574 +152.0261 4.887776 +153.0339 0.5827 +154.0418 1.168753 +164.0262 2.703973 +165.0214 25.961326 +166.0418 3.279243 +166.0777 0.55856 +168.0571 0.232986 +176.0256 0.202414 +178.0775 1.326646 +179.037 4.100579 +179.0857 0.994115 +180.0448 34.754303 +181.0883 0.544007 +192.0809 0.704268 +193.0526 1.126034 +193.0886 9.188605 +194.0966 1.62111 +195.1041 1.415033 +201.0466 0.544356 +204.0806 1.067481 +205.0891 0.731839 +206.0966 5.79331 +207.1043 74.487713 +208.1122 0.256176 +213.0465 0.711159 +214.0419 2.031809 +216.0574 0.48371 +217.0885 0.192323 +218.0965 5.145676 +219.1043 6.491484 +220.0992 0.114769 +220.1113 0.136009 +221.1072 1.317729 +226.0421 0.207564 +227.0496 5.734909 +228.0574 22.360176 +230.0732 13.70069 +235.123 1.422731 +236.1315 0.829984 +239.0503 0.135414 +240.0574 0.608329 +241.0523 0.808115 +242.073 28.119534 +243.0812 1.389551 +244.0888 1.543151 +252.0573 0.159562 +254.0731 13.021322 +255.0682 1.346187 +256.0758 0.733975 +269.084 0.660602 +271.0996 38.487568 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.046123999993596954 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2238 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +55.0189 7.813212 +66.035 0.821247 +68.0507 0.82188 +71.0502 0.40424 +72.0455 1.908199 +73.0296 1.155411 +81.022 4.059655 +81.0346 6.0516 +83.0502 20.982557 +94.0663 0.865306 +95.0376 8.824576 +96.0819 4.421207 +97.0658 0.638304 +106.0661 0.714479 +109.0533 10.009011 +120.082 3.019149 +122.0975 2.043752 +124.0768 8.926451 +126.0924 0.716062 +151.0873 0.859298 +166.0873 2.411207 +168.103 100 +206.1181 0.990413 +215.1195 0.485222 + +# SampleName = N,N-Dimethyldipropylenetriamine +# InChI = InChI=1S/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3 +# InChIKey = OMKZWUPRGQMQJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023671999969110402 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000010000010101110001001000000100010001001100110100010000011010000001000100001110101011010110000000000000000000000000000000 +58.0652 54.917468 +70.0652 9.106717 +71.073 0.389358 +72.0808 0.232663 +86.0965 100 +87.0917 0.192997 +98.0965 45.431353 +115.123 7.144285 +160.1813 0.282646 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038291999999273685 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1757 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +53.0024 1.266749 +53.9977 0.171196 +67.0542 2.100291 +67.9894 0.112249 +69.0699 64.867142 +86.0964 85.92146 +117.0573 0.229102 +130.0647 0.271789 +131.0602 1.688602 +132.0682 33.135849 +143.0604 1.577607 +144.0682 11.359368 +145.076 6.450538 +157.0758 1.265509 +159.0679 1.998707 +160.0631 27.289172 +161.0715 0.153488 +172.063 3.408043 +173.0709 1.471264 +174.0549 0.863156 +174.0788 15.408652 +175.0865 100 +185.0711 0.268594 +186.0787 2.902504 +187.0866 20.715437 +198.0791 0.199416 +198.115 0.695945 +199.0866 0.778984 +200.0944 0.76877 +201.1023 1.12128 +213.1029 0.255208 +215.1182 0.151481 +226.1106 1.332525 +227.1179 0.223252 +241.1335 11.286328 +243.1493 1.564909 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032728000007864466 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.2806 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +82.0663 2.752201 +83.0502 14.577314 +84.0454 7.75506 +84.0818 3.947323 +86.0611 6.226923 +92.0506 3.988615 +93.035 0.668831 +94.0663 0.904326 +96.0455 2.559036 +98.0611 1.216459 +108.0455 5.65299 +110.0612 48.460557 +112.0768 31.388185 +119.0503 8.484853 +120.0456 9.468447 +121.0294 4.253153 +124.0768 3.608586 +130.0423 16.430436 +131.0503 1.295782 +131.0866 0.907308 +133.0659 4.16512 +134.0614 0.894179 +141.0709 1.472301 +143.0501 3.378935 +144.058 19.245442 +145.0659 59.308283 +147.0815 16.893745 +152.1078 3.753141 +154.1239 1.211233 +157.0658 33.550606 +159.0815 38.550659 +162.0928 4.837781 +168.0819 0.779624 +169.0655 1.023883 +170.0611 0.797234 +170.0975 11.404552 +171.0815 5.294556 +180.1032 8.513524 +181.0659 1.304607 +182.1179 1.161544 +183.0815 1.115535 +185.0846 12.674889 +186.0925 14.230789 +187.1129 5.197455 +188.1081 100 +190.0876 5.026473 +228.139 1.149547 +230.1548 3.881536 +240.1397 5.630846 +256.1345 1.96523 +258.1499 96.209309 +360.2335 0.989877 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +63.9624 20.412741 +78.9859 38.367351 +155.0173 100 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +63.9624 40.450996 +78.9859 78.990717 +155.0172 100 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028076000035071047 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.1547 +# NumPeaks = 192 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +91.0541 1.808988 +93.0697 0.586073 +95.0489 0.187787 +103.054 0.69833 +119.049 0.791008 +121.0646 3.501436 +131.049 0.571538 +132.0569 0.208868 +133.0646 0.496127 +134.0362 0.439943 +135.0437 0.130936 +136.0517 0.130858 +137.0595 0.182328 +148.0756 0.186567 +149.0596 0.767147 +151.0751 0.21243 +160.0516 0.270357 +161.0595 0.469033 +162.0908 0.262372 +163.0387 0.315255 +164.0466 0.559426 +165.0545 1.832984 +165.0694 0.146266 +174.0552 0.160895 +175.0629 0.231927 +176.0462 0.18745 +176.0705 0.456894 +177.0546 0.854475 +177.0781 0.211488 +178.0775 0.185404 +179.07 6.18869 +188.0465 0.53403 +188.0704 0.178939 +189.0544 0.679867 +189.0693 0.172473 +190.0626 0.202658 +190.0777 0.109424 +190.0859 0.481337 +191.0575 1.354345 +191.0699 1.134417 +191.0852 0.190171 +192.0565 0.121425 +192.0653 0.187505 +193.0492 1.743539 +193.064 0.169136 +194.0724 0.426272 +195.08 0.176933 +196.0884 0.14263 +203.0574 1.106375 +204.0568 0.181821 +204.0653 2.449576 +205.0732 38.790252 +206.0729 0.711016 +206.081 13.970304 +207.0803 0.557807 +208.0883 0.246472 +209.059 0.246269 +209.0959 0.23324 +210.0675 0.140711 +217.0498 0.119857 +217.0645 0.213009 +218.0721 0.589076 +218.0813 2.771741 +219.0799 0.841746 +219.089 1.815705 +220.0966 100 +221.0595 0.819014 +221.0958 0.253145 +222.0668 0.661341 +223.0747 0.582189 +224.0829 0.914669 +225.0904 0.194554 +232.0517 0.227284 +233.0596 1.068095 +234.0673 2.463489 +235.075 1.590989 +236.0827 1.010943 +237.0544 1.779923 +237.091 0.552294 +238.0623 0.19911 +239.0704 0.814063 +239.1065 0.436802 +244.0518 0.13329 +245.0597 0.206211 +246.0675 1.127577 +247.075 1.454336 +248.0465 0.6536 +248.0827 0.604331 +249.0543 2.782083 +249.0906 1.689094 +250.0625 0.872894 +251.0701 2.706962 +252.0781 2.456363 +253.0857 0.730643 +254.0936 0.523169 +255.0652 0.178853 +260.0466 0.182364 +260.0825 0.14874 +261.054 1.509045 +262.0622 3.812349 +263.0701 4.149814 +264.0777 4.072834 +265.0492 4.6934 +265.0856 2.185439 +266.0577 0.149703 +266.0937 0.774702 +267.065 1.513856 +267.1015 1.917838 +269.08 0.227809 +269.117 0.275684 +274.0618 1.449037 +275.07 2.133663 +276.0415 0.263267 +276.078 1.721617 +277.0492 2.844841 +277.086 2.009624 +278.0571 1.515298 +278.0938 0.450465 +279.065 4.777454 +279.1013 0.687617 +280.0727 15.259047 +281.0806 2.967716 +282.0882 1.264552 +283.0599 0.233994 +285.0759 0.127938 +289.0494 1.368613 +289.0857 0.133163 +290.0571 1.97222 +291.065 4.212051 +292.0726 4.038709 +293.0442 1.306577 +293.0806 3.382012 +294.0527 0.160982 +294.0765 0.116471 +294.0888 1.452876 +295.0599 4.645459 +295.0961 11.284042 +296.1039 0.629054 +297.0752 1.366559 +297.1124 0.441769 +298.0842 0.200072 +302.0569 1.64522 +303.0654 0.864624 +304.0726 1.25614 +305.0447 1.060895 +305.0807 3.060343 +306.0519 4.987512 +306.0886 0.702821 +307.0597 11.243465 +307.0965 0.78136 +308.0676 3.242923 +308.1044 0.502524 +309.0755 4.866195 +310.0831 5.594808 +311.0556 0.139564 +311.091 0.200969 +312.0985 1.02433 +313.1072 0.187758 +317.0437 0.251163 +319.0598 3.368229 +320.0675 1.438265 +320.0914 0.546586 +321.0757 2.258113 +322.0836 6.112259 +323.0549 3.653278 +323.0912 11.294499 +324.0993 1.363119 +325.07 0.492914 +325.1067 4.090344 +332.0686 0.986223 +333.0754 0.582032 +334.0835 2.573804 +334.1043 0.230762 +335.055 2.539926 +335.0904 0.499981 +336.0854 0.359284 +337.0705 3.384795 +338.0784 3.638624 +338.1018 0.886501 +340.0931 0.131708 +348.0863 0.641141 +349.0709 0.461868 +350.0785 2.57715 +350.0992 0.33984 +351.0735 0.66353 +352.0936 0.775278 +352.118 1.000588 +353.1014 4.830208 +365.1024 0.212877 +366.0969 4.05734 +380.1117 0.167079 +381.1204 0.190633 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +63.9625 2.819903 +78.9859 25.710756 +155.0172 100 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03014800000755713 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.2377 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +51.023 0.224903 +53.0387 0.363165 +54.034 9.446963 +55.0544 0.435024 +56.0496 0.837236 +58.0652 27.594727 +59.0492 0.268289 +63.0078 0.455737 +65.0387 1.168538 +67.0418 0.32833 +67.0543 4.496791 +68.0495 21.434729 +69.0335 21.146737 +69.07 4.205876 +70.0652 4.185279 +71.0492 0.344908 +72.0808 77.84306 +73.0886 2.701658 +74.0965 1.294892 +77.0386 1.187818 +79.0543 17.676538 +80.0495 5.174392 +81.0574 6.300589 +81.07 9.226968 +82.0652 18.85988 +83.073 1.001546 +83.0856 6.163879 +84.0809 3.918446 +86.0965 4.086649 +91.0543 14.425356 +93.0572 0.189073 +93.07 1.339535 +94.0652 21.975411 +95.0492 3.408118 +95.073 6.566004 +95.0857 1.251621 +96.0809 22.821725 +97.0285 50.781525 +98.0965 0.86721 +99.0805 0.53016 +103.0544 0.396077 +105.0336 58.141626 +107.0493 25.870758 +108.0809 9.933991 +109.0649 0.885746 +109.0887 8.320343 +110.0965 0.205711 +111.0804 0.374529 +113.0232 1.573296 +114.0916 0.349754 +115.0543 0.749734 +117.0699 1.332264 +119.0604 0.315942 +121.0649 1.189509 +122.0965 5.309747 +124.1122 23.171569 +125.12 2.737145 +128.0622 1.32832 +129.07 16.562216 +131.0857 0.318134 +141.07 1.044399 +142.1229 100 +143.0856 2.975941 +145.0651 0.399037 +155.0487 0.244966 +155.0855 0.344027 +157.0651 2.11825 +165.0704 0.286282 +166.0779 0.237091 +169.1015 0.499306 +171.117 13.388036 +173.06 1.931461 +181.1014 1.734434 +183.1039 0.27549 +185.0604 0.970434 +187.0759 0.891865 +189.1276 19.173796 +199.1119 6.785566 +203.0706 0.384944 +267.1389 0.351726 +340.2285 1.395068 +358.2382 4.458671 + +# SampleName = Mexiletine +# InChI = InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 +# InChIKey = VLPIATFUUWWMKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1383 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000000010001101110100000010001100000000001001011000111111011110111111000000000000000000000000000 +53.0023 2.822504 +53.0387 0.833686 +53.9976 0.13406 +58.0652 100 +65.0386 0.687123 +67.9893 0.392035 +77.0386 3.956829 +79.0542 39.502882 +91.0542 12.885934 +93.0699 4.249068 +95.0491 27.497649 +103.0542 20.930788 +105.0447 6.797991 +105.0699 47.286416 +107.049 0.314695 +107.0855 1.721076 +109.0647 0.330998 +117.0698 0.221347 +119.0856 0.21372 +121.0648 14.052368 +122.0725 0.291209 +123.0804 0.582624 +130.0776 0.297211 +135.0804 1.820259 + +# SampleName = Ticlopidine +# InChI = InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 +# InChIKey = PHWBOXQYWZNQIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02412800000684001 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0608 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100000001010110101010001100000101110010011000010011000001101101001011010011101000000000000000000000000000 +72.9837 0.116529 +89.0385 1.052838 +90.0463 0.244035 +97.0107 0.13211 +98.9997 0.376488 +111.0264 0.272271 +125.0153 100 +154.0419 3.511827 + +# SampleName = Ticlopidine +# InChI = InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 +# InChIKey = PHWBOXQYWZNQIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02412800000684001 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0608 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100000001010110101010001100000101110010011000010011000001101101001011010011101000000000000000000000000000 +63.0228 0.253232 +72.9836 0.1725 +89.0385 2.964405 +90.0463 0.590793 +97.0106 0.151217 +98.9996 1.206731 +111.0262 0.226994 +125.0153 100 +154.0419 0.365092 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.046123999993596954 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2238 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +55.0189 0.670359 +57.0347 0.124802 +68.0506 0.161362 +72.0455 0.507758 +73.0295 0.58634 +81.022 0.551288 +81.0346 0.555855 +83.0503 6.035251 +85.066 0.12716 +94.0662 0.124678 +95.0377 1.916427 +96.0819 6.329319 +97.066 0.111045 +98.0977 0.1259 +106.0662 0.376415 +109.0534 1.565313 +120.0819 0.932604 +122.0977 0.894482 +124.0768 18.327888 +126.0924 1.341982 +136.0769 0.292723 +150.0925 0.179245 +151.0879 0.294487 +152.0718 0.103267 +154.0873 0.350072 +160.1128 0.108553 +166.0873 0.48255 +168.103 100 +176.1081 0.155094 +177.1032 0.403566 +178.1236 0.876344 +180.1394 2.831977 +206.1184 0.98125 +208.1707 0.37421 +216.1262 0.138907 +221.1294 0.103682 +221.1662 0.115433 +221.2023 0.356172 +245.1661 0.146166 +249.1973 0.66338 +259.1819 0.422682 +277.192 0.110265 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01527200004147744 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.2952 +# NumPeaks = 93 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +59.0492 1.834639 +68.0494 1.081368 +70.0651 0.571196 +80.0495 0.853651 +82.0651 3.421395 +83.073 0.709027 +84.0809 0.220413 +87.044 3.677633 +91.0542 11.075156 +94.0651 0.74584 +95.0729 0.227315 +96.0807 1.91328 +98.0963 1.214552 +103.0542 0.200307 +105.0698 1.809801 +107.0491 0.873483 +109.0884 0.14786 +110.0964 0.187752 +111.1042 1.12762 +115.0538 0.825578 +116.0619 0.257704 +117.0697 2.219784 +119.0855 0.147185 +120.0808 0.478833 +121.0882 0.125523 +122.0962 1.790096 +124.112 2.066077 +128.0619 0.975819 +129.0697 10.0757 +130.0777 0.698489 +131.0855 33.191757 +132.0807 0.634923 +133.1012 0.599984 +134.0963 0.162403 +141.07 0.656285 +142.0777 0.183225 +143.0855 7.864751 +145.1011 1.492651 +147.0804 0.42035 +155.0853 1.068506 +156.0935 0.267194 +157.1013 0.613185 +159.1166 0.172151 +167.0857 1.756833 +169.1012 1.144917 +170.0965 0.542328 +171.1167 100 +172.1121 0.23531 +173.1324 1.859566 +174.1277 0.112504 +177.0909 3.068524 +178.0773 0.188354 +181.1012 1.039238 +183.1168 0.650297 +184.1122 0.216307 +189.1274 2.563293 +191.0702 3.440857 +191.0856 0.617052 +199.1119 0.871703 +200.1432 0.665937 +202.1587 0.189104 +203.0857 0.141058 +204.0931 0.825201 +205.1012 1.457199 +212.143 0.115219 +215.0856 0.187348 +216.0933 0.803275 +217.1221 0.833073 +218.109 0.495953 +219.1166 1.007012 +229.1011 0.164493 +231.1167 0.809989 +233.1172 7.381916 +246.1486 1.088334 +247.136 0.196205 +248.1434 0.492812 +250.1591 3.697488 +252.175 0.255291 +258.1494 0.483997 +260.1432 0.385473 +260.1644 2.812272 +262.159 13.891621 +272.1645 1.629505 +276.1604 0.156512 +276.1742 0.38791 +280.1696 0.829203 +288.1747 2.393155 +298.1801 5.125809 +300.1952 0.216107 +450.2415 0.175848 +466.2738 52.060642 +484.2843 6.718241 +502.2953 0.120302 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0736 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +92.0257 0.113194 +95.0491 0.316015 +130.0288 0.119865 +139.0539 0.124076 +141.0142 0.175239 +166.065 1.552519 +167.0729 36.45994 +169.0648 1.196962 +177.0571 1.020604 +178.0651 1.049048 +179.0604 0.32135 +185.0636 0.110828 +187.0559 0.568273 +188.0431 0.340139 +194.0599 1.076338 +195.0678 28.217454 +196.0556 12.798647 +196.0753 3.977516 +197.0511 0.193041 +197.0635 1.602951 +204.0556 0.313668 +214.0664 1.956103 +215.0538 1.390387 +216.0619 38.860037 +224.0505 1.602054 +224.0614 0.136279 +226.0461 1.046115 +227.0577 0.483453 +229.0533 0.305117 +234.0522 0.23251 +235.0603 4.679619 +236.0692 0.453136 +242.0612 1.185926 +243.0488 0.828069 +244.0568 64.840655 +246.0522 0.962254 +247.0437 0.134558 +262.0674 0.319335 +263.0552 7.739036 +264.063 100 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032728000007864466 +# MSLevel = MS2 +# IonizedPrecursorMass = 500.2806 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +69.0346 11.126038 +82.0662 0.316745 +83.0503 3.260866 +84.0455 1.514088 +84.0819 1.285547 +86.0611 1.721458 +92.0504 0.309947 +93.0344 0.254817 +94.0664 0.193341 +96.0456 0.201874 +98.0611 0.369921 +108.0455 1.26367 +110.0612 12.985579 +112.0768 11.866658 +119.0502 1.565263 +120.0455 2.016353 +121.0296 0.941669 +124.0767 0.327983 +130.0424 2.538323 +133.0659 0.901093 +134.0612 0.172864 +144.058 3.699155 +145.0659 15.198234 +147.0816 7.144415 +152.1082 1.440376 +154.1238 0.874527 +157.0658 4.761779 +159.0815 8.862892 +162.0925 1.041303 +168.0819 0.204999 +170.0975 4.109416 +171.0816 0.716143 +180.1031 4.639531 +181.066 0.161774 +182.1184 1.329967 +183.0815 1.018578 +185.0845 6.04595 +186.0924 3.315545 +187.113 2.043995 +188.1081 30.806327 +190.0872 1.273624 +228.1395 0.359758 +230.155 4.777869 +240.1395 2.067966 +256.1345 1.016686 +258.15 100 +300.1972 1.115013 +348.2329 0.450557 +360.2336 1.528233 +376.2281 1.088121 +378.2439 1.580239 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01527200004147744 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.2952 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +70.0651 1.765988 +77.0386 0.426757 +79.0542 3.502727 +80.0495 3.283596 +81.0699 1.020228 +82.0651 6.474884 +83.073 1.547514 +84.0809 1.759669 +87.0441 0.925279 +89.0384 0.250652 +91.0542 100 +93.07 0.392442 +94.0651 3.418161 +95.0491 2.332964 +96.0808 5.592395 +98.0965 4.374063 +103.0543 5.520447 +104.0621 0.244978 +105.0333 0.858883 +105.0699 10.019062 +107.0492 6.987917 +108.0809 0.266096 +110.0966 0.422545 +115.0542 20.237189 +116.0621 11.90118 +117.0699 17.246953 +118.0776 1.151788 +119.0856 0.866391 +120.0808 1.51557 +121.0284 0.342087 +121.0646 0.325175 +122.0966 1.510031 +124.1121 1.204042 +128.0621 46.748062 +129.0699 47.698961 +130.0778 6.107253 +131.0856 31.682798 +132.0935 1.000019 +133.0648 0.29824 +133.1013 1.018706 +141.0699 14.462386 +142.0779 7.933483 +143.0856 41.484055 +144.0808 0.238706 +145.0649 4.605481 +145.1012 5.147822 +146.0725 2.841701 +146.1091 0.2466 +147.0805 0.304159 +150.0677 1.324922 +152.0622 2.179029 +153.0699 1.140559 +154.0777 1.280197 +155.0604 3.848051 +155.0856 3.106242 +156.0934 8.405969 +157.1013 1.309286 +159.117 0.471235 +165.07 3.183399 +166.0778 1.525633 +167.0855 1.856831 +169.1013 2.101588 +170.0965 2.492598 +171.1169 17.03726 +173.1328 0.317856 +177.0914 0.362721 +178.078 2.21603 +179.085 0.29356 +181.1011 0.207183 +190.0776 0.981981 +191.0703 6.973995 +191.0848 1.44146 +202.0776 1.473325 +203.0855 4.109654 +204.0934 2.600595 +205.1011 0.891446 +210.1269 0.223288 +215.0858 2.098951 +217.1013 1.429668 +218.1091 0.492253 +231.1162 0.253431 +246.1275 0.399119 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +52.0192 1.275458 +78.0349 18.454394 +105.0221 0.941988 +106.0298 33.686464 +108.0216 0.209422 +122.0247 0.648875 +134.036 100 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006516000013334633 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0735 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +68.0254 100 +89.0243 0.576909 +111.0313 23.53642 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +53.0386 2.182307 +63.0227 0.178348 +64.0306 0.227174 +65.0387 0.140522 +77.0383 0.147975 +78.0464 1.405177 +80.0495 3.694353 +81.0336 0.230332 +90.0339 0.194037 +91.0417 16.570888 +105.0448 0.182048 +106.0526 0.226801 +108.0443 0.142176 +109.0523 1.007617 +119.0479 6.818785 +136.0506 100 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01527200004147744 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.2952 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +70.0651 1.191043 +79.0543 0.234196 +80.0495 2.121332 +81.0699 0.148267 +82.0651 4.816095 +83.073 1.822654 +84.0807 0.567902 +87.0441 3.50296 +89.0384 0.110076 +91.0542 25.563491 +94.0651 1.32856 +95.0492 0.123905 +95.073 0.499506 +96.0808 4.090558 +98.0964 2.110222 +103.0543 0.964477 +105.0699 4.545379 +107.0491 2.897635 +108.0808 0.644121 +109.0887 0.150326 +110.0963 0.456989 +111.1042 1.099132 +115.0542 2.651999 +116.0619 2.073234 +117.0698 5.562129 +119.0855 0.448769 +120.0807 0.988976 +121.0648 0.211672 +121.0885 0.432794 +122.0965 2.705278 +124.1121 3.783817 +128.0621 4.187463 +129.0699 24.936088 +130.0777 1.659916 +131.0856 48.093141 +132.0808 0.609859 +132.0936 0.137917 +133.1011 1.678804 +141.0699 2.250168 +142.0778 1.27793 +143.0856 21.296647 +144.0809 0.137645 +145.0648 0.45926 +145.1012 4.350735 +146.1093 0.126427 +147.0805 0.455744 +152.0627 0.115267 +153.0698 0.569389 +154.0777 0.188866 +155.0604 0.413845 +155.0856 2.060648 +156.0934 1.82324 +157.1013 1.399675 +158.0965 0.173713 +159.117 0.730865 +165.0701 0.555518 +166.0777 0.413611 +167.0856 3.074255 +169.1012 2.344808 +170.0964 0.982447 +171.1168 100 +172.112 0.794428 +173.1325 2.439827 +174.1279 0.118819 +177.091 3.44272 +178.0778 0.537262 +179.0856 0.361582 +181.1011 0.817376 +183.1168 0.562136 +184.0886 0.22927 +184.112 0.171833 +188.1197 0.118397 +189.1276 1.75603 +191.0703 7.492758 +199.1118 0.713599 +200.1432 0.56069 +202.1589 0.245589 +203.0854 0.613689 +204.0934 1.381073 +205.1013 1.896103 +212.1435 0.14539 +215.0854 0.67831 +216.0935 1.499971 +217.1017 0.29131 +217.1222 0.627865 +218.1091 1.350136 +219.1166 1.133693 +229.1015 0.146642 +231.1166 0.819845 +233.1173 4.695769 +246.1279 0.144704 +246.1489 0.6505 +247.1357 0.42786 +248.1434 0.410367 +250.1592 1.327098 +258.1488 0.681694 +260.1432 0.585357 +260.1646 1.8051 +262.1591 7.721209 +272.1642 0.164389 +274.1586 0.139059 +276.1746 0.470349 +288.1748 1.93651 +298.1801 3.554956 +300.1959 0.614265 +450.2433 0.22376 +466.274 9.410669 +484.2853 0.494255 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012179999998807034 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1451 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +98.0963 0.235068 +301.0275 0.372735 +398.1179 3.267603 +415.145 100 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012179999998807034 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1451 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +65.0386 2.329756 +66.0464 0.768034 +69.0573 0.655326 +69.0699 4.12977 +70.0651 7.245559 +77.0386 0.385243 +79.0178 4.33707 +79.0543 50.152733 +80.0494 0.541205 +81.0699 85.741139 +82.0652 27.575398 +83.0101 0.413052 +83.0291 1.32907 +84.0808 23.126506 +91.0542 0.495805 +92.0256 2.665846 +95.0492 2.696079 +96.0807 3.021099 +97.0887 8.190313 +98.0965 76.805869 +99.024 0.452136 +105.0337 0.341193 +105.0447 0.555867 +107.0128 15.381605 +109.0284 1.390457 +110.0163 0.353704 +111.0243 2.650745 +114.0277 0.599615 +127.019 7.390761 +127.0357 1.633749 +129.0146 0.793366 +135.0076 4.90885 +142.0229 0.69183 +152.0342 1.562075 +153.0183 55.173567 +170.0175 1.637098 +171.0252 1.380782 +175.0368 2.049944 +181.0272 3.972312 +187.0365 1.814019 +188.1071 0.751582 +189.0159 0.41371 +189.0524 5.084802 +190.0237 14.190594 +198.0127 0.35503 +203.0313 3.408359 +204.1024 3.059189 +207.0429 2.885695 +207.0624 0.529881 +209.0221 93.657361 +215.0316 2.271431 +216.1019 0.752638 +217.0104 0.638499 +217.0343 0.789484 +218.0183 2.838837 +219.0267 9.690619 +221.0223 0.851579 +225.0334 31.897631 +232.0969 65.515145 +236.0292 89.574157 +237.017 47.254436 +246.0373 3.110858 +249.037 2.640366 +253.0284 36.082037 +254.036 3.646353 +279.0275 1.36205 +281.0234 15.191007 +298.1055 5.665889 +301.0296 100 +314.1002 2.119754 +315.1085 0.576763 +398.119 0.81338 + +# SampleName = Ribavirin +# InChI = InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 +# InChIKey = IWUCXVSUMQZMFG-AFCXAGJDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006516000013334633 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0735 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000111001000010010000001001010110111000011110111100000000000110100001001110101100011100011110111010101111111111011011000000000000000000000000000 +68.0254 8.589487 +89.0244 0.397333 +111.0313 100 +131.0461 0.19442 +131.0824 0.108422 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012179999998807034 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1451 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +65.0387 1.87827 +66.0465 2.51474 +68.0495 0.720508 +69.0574 0.373725 +69.0699 3.932567 +70.0651 5.918335 +77.0386 0.40454 +79.0178 23.866943 +79.0542 45.236719 +80.0495 1.274359 +81.0699 44.009044 +82.0652 18.983148 +83.0101 0.321611 +83.0292 5.979055 +84.0808 19.535197 +91.0542 1.337661 +92.0256 7.66835 +95.0493 3.433653 +96.0809 3.4687 +97.0887 5.072621 +98.0965 30.103617 +99.0241 6.4822 +101.0197 2.42473 +105.0333 0.409319 +105.0448 0.75328 +107.0128 68.148521 +109.0284 1.483228 +110.0163 0.627012 +111.0241 3.051355 +114.0276 4.979653 +127.019 20.224229 +127.0354 4.213536 +129.0146 2.660274 +135.0076 7.712735 +142.0225 4.020738 +152.0341 0.383274 +153.0183 100 +170.0173 0.698392 +171.0248 3.409455 +175.0365 1.742431 +181.0272 10.191929 +187.0366 2.076673 +188.1065 0.489082 +189.0158 0.762896 +189.0519 1.544646 +190.0237 15.569123 +198.0123 0.376139 +203.0316 3.523272 +204.1021 1.191999 +207.0431 1.730551 +209.0221 84.939198 +215.0312 0.584261 +217.0117 0.457636 +218.0184 0.898035 +219.0264 8.300426 +221.0218 1.330635 +225.0334 25.565704 +232.0969 17.842625 +236.0292 41.400077 +237.0172 11.363272 +253.0285 9.561274 +254.0357 1.394004 +281.0229 2.948223 +298.1049 1.238788 +301.0296 10.163325 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0152 2.046036 +51.0105 0.342788 +51.023 2.451636 +52.0183 24.424834 +53.0023 0.94406 +53.0386 2.222078 +53.9975 0.311857 +54.0465 5.567279 +55.0179 0.122794 +61.0073 0.915237 +62.0152 5.091708 +63.023 100 +64.0308 45.265937 +65.026 23.984559 +67.9894 0.297041 +75.0104 0.213229 +76.0182 5.112919 +77.0386 2.094498 +78.0465 2.650833 +79.0416 0.14419 +80.0495 0.102659 +81.0335 1.156618 +82.0412 0.202069 +90.0339 1.688509 +91.0418 22.738898 +92.037 0.851364 +95.0492 2.5516 +105.0448 1.399145 +119.048 1.035335 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03582000005053487 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1305 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +123.0089 0.323192 +135.0088 0.103144 +139.0877 2.654051 +146.0244 0.305562 +151.0201 0.442414 +159.0322 0.239743 +161.0722 0.138384 +164.0152 0.241282 +171.0262 0.264355 +179.0827 0.135961 +190.0248 0.290966 +192.0095 1.348679 +197.0056 0.29123 +199.0889 3.931707 +200.0719 0.643022 +214.0488 0.105439 +225.1037 0.108182 +230.0436 0.36603 +231.0272 0.255218 +241.0983 0.450344 +242.0438 0.365156 +242.1062 0.308311 +243.0273 0.123318 +243.09 0.4285 +246.1012 0.14399 +249.0182 1.413279 +257.0305 0.406979 +269.0933 2.801617 +270.1011 91.057554 +275.0207 0.860493 +277.1159 0.292207 +285.1046 0.136436 +290.1073 100 +293.0931 1.286819 +302.0905 0.115461 +305.1108 0.817256 +310.1138 0.93158 +313.0995 5.111896 +333.1057 4.846986 +353.1119 61.98515 +373.118 46.843945 +393.1244 8.823048 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012779999963186128 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0591 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +62.9888 0.49282 +68.9957 0.606945 +160.038 0.660437 +166.0662 1.251924 +176.0505 17.211431 +179.0376 0.796115 +181.0535 1.193942 +194.041 0.162609 +196.0568 5.549219 +199.044 1.620944 +200.0519 0.439926 +207.0326 1.075097 +215.0553 6.426373 +216.063 9.189889 +227.0389 3.124213 +234.0538 13.321838 +236.0693 100 +248.0527 0.494222 +280.0596 0.203331 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012779999963186128 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0591 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +62.9888 1.501539 +68.9958 4.000703 +73.0084 3.625057 +74.0037 0.785245 +90.035 0.283294 +92.0506 12.19935 +102.035 0.685375 +119.0177 0.170496 +120.0256 4.20891 +133.0271 0.696191 +140.032 1.072369 +152.0506 0.190109 +160.038 36.751942 +165.0583 1.197862 +166.0663 9.81862 +168.0454 0.283819 +174.0349 7.094499 +176.0505 100 +179.0377 2.414568 +181.0534 2.88846 +183.0325 0.191332 +183.0493 0.236684 +194.0411 30.132931 +195.0488 0.530133 +196.0569 3.083961 +199.0441 4.190295 +200.0522 1.13363 +207.0326 3.137199 +214.0475 4.906307 +215.0553 13.401903 +216.063 1.705061 +217.0541 0.163231 +226.0318 0.279421 +227.0389 9.475118 +234.0537 40.499968 +236.0692 4.063907 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0036 27.946291 +52.0192 55.398251 +76.0193 2.82353 +78.0349 100 +105.022 10.490423 +106.0298 49.977488 +134.036 55.034043 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012779999963186128 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0591 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +62.9888 1.337163 +68.9958 1.91011 +73.0084 0.174381 +92.0507 0.700581 +160.038 3.7923 +166.0662 4.783028 +168.0453 0.148221 +174.0352 0.120234 +176.0506 66.029569 +179.0377 2.447132 +181.0535 4.674365 +183.0327 0.151079 +183.0488 0.463006 +194.0412 1.302634 +194.0614 0.42952 +196.0568 12.071739 +199.044 5.556212 +200.0519 1.284178 +207.0326 3.794188 +214.0474 0.816021 +214.0678 0.510082 +215.0553 21.172423 +216.0631 13.394169 +217.0544 0.357247 +227.0389 11.54354 +234.0538 41.882988 +236.0693 100 +248.0531 0.416022 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1121 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +56.0496 0.482623 +65.0385 0.377829 +68.0495 2.594587 +82.0653 0.129894 +89.0386 0.118313 +91.0542 100 +117.0698 0.101006 +120.0808 0.145269 +128.062 0.324622 +129.0699 3.751793 +131.0855 0.948848 +143.0854 0.107439 +144.0808 0.117531 +145.0886 0.570816 +160.1121 24.957009 + +# SampleName = Fexofenadine +# InChI = InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) +# InChIKey = RWTNPBWLLIMQHL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01527200004147744 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.2952 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100111011011011000011110001111111011111111111111000000000000000000000000000 +87.0441 0.339655 +91.0542 0.392158 +129.0696 0.470099 +131.0856 2.60118 +143.0859 0.120807 +171.1168 11.731747 +189.1271 0.639036 +199.1117 0.126675 +217.1224 0.449634 +233.1174 2.060835 +246.1484 0.535897 +250.1593 1.399318 +252.1749 0.121015 +260.1646 0.474813 +262.1591 2.690394 +272.1645 0.2827 +276.1595 0.18176 +280.1699 0.408083 +298.1802 0.171592 +466.2742 100 +484.2847 51.840345 +502.2954 29.970116 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012779999963186128 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0591 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +68.9958 0.113227 +166.0663 0.11318 +176.0505 1.569929 +196.0569 0.991505 +199.0441 0.16324 +207.0328 0.120245 +215.0553 0.752821 +216.0631 5.596369 +227.0392 0.37579 +234.0538 1.968253 +236.0693 100 +248.0529 0.569592 +280.0591 10.552696 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0036 100 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +53.0385 0.204173 +54.0338 0.139664 +80.0494 3.45988 +81.0335 0.340955 +90.0339 0.125389 +108.0444 0.414299 +136.0505 100 + +# SampleName = Imiprothrin +# InChI = InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3 +# InChIKey = VPRAQYXPZIFIOH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03318399996032895 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1652 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000010000100000100000000100000000000010000000000000001000000011110100010110010010011101100000100111100001001111001111001000111011110010111001111111110011000000000000000000000000000 +53.0023 0.442087 +53.0388 0.359487 +55.0179 2.03281 +55.0544 0.641992 +56.0132 2.766022 +57.07 3.016612 +59.0492 1.936776 +65.0387 0.796669 +67.0417 0.971595 +67.0543 17.477683 +68.0495 3.878767 +69.0335 7.744704 +69.0699 5.590681 +77.0383 0.248545 +79.0543 13.517751 +80.0495 8.759806 +81.0699 100 +82.0287 0.245313 +83.0493 0.976927 +83.0855 0.826128 +91.0542 7.324847 +93.0699 17.956391 +94.0288 0.81661 +94.0415 0.267301 +94.0778 0.442624 +95.0492 5.093886 +95.0856 17.193882 +96.0444 1.900594 +97.0648 0.207266 +98.0601 0.195235 +103.0545 0.162116 +105.0448 0.745174 +105.0699 10.253379 +106.078 0.157093 +107.0856 23.452958 +108.0569 0.196431 +108.0934 1.523189 +109.0648 10.169438 +109.1012 5.965934 +110.0601 0.323573 +110.0724 0.299781 +111.0554 2.886544 +113.0597 4.93854 +114.0631 2.572536 +115.0541 0.220692 +117.07 0.851939 +119.0856 4.58939 +120.0934 1.019409 +121.0648 4.138366 +121.1012 19.9209 +122.0726 0.660229 +123.0553 10.592073 +123.0805 4.536706 +123.1168 42.524261 +124.0757 0.178616 +127.0752 0.607246 +130.0777 1.351459 +131.0855 0.176151 +133.1012 2.470185 +135.0804 5.645095 +135.1168 28.537202 +136.0883 0.974281 +137.0962 0.583077 +137.1322 0.156822 +139.0503 3.306697 +145.1012 3.732099 +147.0805 0.860864 +148.0882 0.686399 +151.1119 2.134419 +161.096 0.623029 +163.1117 14.639958 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0151 5.96474 +51.023 11.308911 +52.0182 2.685777 +52.0308 4.274393 +53.0386 100 +54.0339 24.568686 +55.0179 2.08076 +56.0495 0.659728 +61.0073 2.512388 +62.0151 15.971207 +63.0229 94.475551 +64.0182 13.526984 +65.0021 0.171184 +65.026 1.173382 +65.0386 0.705527 +66.0339 0.668588 +67.9892 0.991324 +68.0131 2.861426 +78.0338 6.554072 +79.0179 0.190875 +79.0416 1.771565 +80.0495 44.344674 +81.0335 14.331884 +90.0339 1.700579 +93.021 0.547118 +94.0291 0.147724 +96.0445 0.340076 +106.0285 0.190741 +107.0366 0.214834 +136.0506 0.903497 + +# SampleName = Medazepam +# InChI = InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3 +# InChIKey = YLCXGBZIZBEVPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04784000003610345 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0997 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000111000001000000110101010001100110111110010000000011011000101101101001011010111101000000000000000000000000000 +65.0386 3.226898 +79.0543 1.392623 +89.0384 0.653116 +90.0465 0.148562 +91.0542 100 +95.0491 0.110697 +103.0543 0.718356 +104.0496 0.478111 +105.0699 0.700847 +106.0651 1.253072 +115.0543 0.567789 +116.0496 0.186089 +117.0573 9.672295 +118.0652 0.710808 +120.0809 0.130678 +125.0152 3.240102 +128.0495 0.190163 +129.0102 0.111566 +130.0652 2.138682 +131.073 4.21489 +132.0809 0.209917 +134.06 0.241624 +138.0105 0.503872 +139.0057 0.122481 +140.0263 0.793531 +145.0762 0.130082 +150.0105 0.177787 +151.0184 0.628936 +152.0261 5.146328 +153.0341 0.492147 +154.0418 0.991569 +158.084 0.218125 +164.0262 3.102292 +165.0214 33.387875 +165.0699 2.601722 +166.042 0.928214 +166.0778 1.211876 +176.0264 0.127108 +178.0778 2.934491 +179.037 3.583462 +179.0731 0.513613 +179.0854 1.063264 +180.0449 8.641225 +180.0808 1.260057 +181.0886 0.549522 +192.0807 2.023201 +193.0887 18.982735 +194.0964 2.640613 +195.104 1.428616 +201.0463 0.406211 +203.0725 0.190861 +204.0808 1.597349 +205.0887 0.720547 +206.0965 15.21356 +207.1043 64.799988 +208.1126 0.463049 +212.0391 0.467312 +213.0465 0.152081 +214.0418 2.483289 +216.0577 0.18241 +217.0888 0.448207 +218.0965 5.787917 +219.1043 2.473053 +220.0998 0.188436 +220.1117 0.136824 +221.1075 1.277534 +226.0417 0.135954 +227.0497 7.272827 +228.0574 12.905766 +230.0732 6.629028 +235.1228 0.742553 +238.0418 0.533158 +239.0501 0.132863 +240.057 0.377752 +241.0526 0.719117 +241.0645 0.192413 +242.0731 4.501049 +244.0886 0.424672 +252.0572 0.189782 +254.0732 5.536706 +255.0684 1.460144 +256.0768 0.156479 +269.0847 0.205947 +271.0997 3.310896 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0487839999436801 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1337 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +61.9706 19.572452 +63.9624 11.311168 +77.9655 1.906848 +78.9733 1.717309 +79.9811 100 +92.0506 11.279368 +93.0346 0.91414 +93.9604 1.092694 +106.0298 0.308538 +107.0376 0.350502 +107.0502 0.107843 +120.0455 2.702671 +122.0612 0.484109 +139.9938 0.731958 +148.0404 0.212303 +156.0125 43.271976 +163.0514 0.710269 +261.1482 1.425393 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0035 0.326283 +52.0193 0.717248 +76.0193 0.106489 +78.035 100 +105.0221 31.402079 +106.0299 37.364087 +122.0248 0.567712 +134.0361 19.585034 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +50.0036 100 +52.0192 13.939422 +65.9986 26.635454 +76.0195 2.471415 +78.035 23.392405 +105.022 46.846257 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012779999963186128 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0591 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +62.9888 2.07102 +68.9958 2.866135 +73.0084 1.369941 +90.0352 0.128303 +92.0506 3.532693 +102.035 0.129563 +119.018 0.152402 +120.0255 0.487655 +133.0271 0.169167 +140.0315 0.149418 +152.0499 0.128895 +160.038 15.251182 +166.0662 8.265641 +168.0457 0.156247 +171.0492 0.251727 +174.035 0.908434 +176.0505 100 +179.0376 3.521632 +181.0535 5.348484 +183.0491 0.699728 +194.0412 9.309262 +194.061 0.72726 +195.0494 0.319199 +196.0569 6.953601 +199.044 6.140563 +200.0518 1.766849 +207.0326 4.195761 +214.0475 3.130564 +214.0671 0.481326 +215.0553 22.65434 +216.0631 5.807158 +217.0543 0.502709 +227.0389 12.887953 +234.0537 53.364709 +236.0693 23.045769 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012779999963186128 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0591 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +176.0504 0.499468 +196.0568 0.217094 +211.0437 0.104018 +215.0554 0.274753 +216.063 3.676256 +234.0536 0.979899 +236.0693 72.257074 +248.0527 0.39461 +280.0591 100 + +# SampleName = Midazolam +# InChI = InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 +# InChIKey = DDLIGBOFAVUZHB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020684000048731832 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0855 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000100000000000000000010001000000000000000000010010000000000011110010101000000001000110101011001100000011110010000000011011000101100101001011010111101000000000000000000000000000 +55.0418 0.147235 +95.0604 0.757721 +102.0465 0.446564 +105.0574 0.112325 +109.0449 0.155395 +121.0447 0.145699 +122.04 0.145734 +128.0497 0.647217 +129.0573 2.747538 +133.0524 0.172221 +137.0153 0.397876 +146.0602 0.11269 +148.0556 0.575775 +152.0263 0.705842 +155.0605 0.180506 +162.0106 0.458858 +162.0716 0.191459 +164.0261 1.874338 +169.0762 0.943244 +170.0839 2.122332 +173.0509 0.166262 +174.0588 0.30717 +178.0421 0.406187 +183.0607 1.100301 +184.0685 1.306552 +187.0672 0.104876 +189.0215 4.175185 +189.0824 1.045134 +195.0794 0.330347 +196.0683 2.090754 +196.0872 0.118975 +198.0716 0.169152 +203.037 0.436845 +203.0735 0.293892 +204.0451 0.103499 +205.053 1.957778 +208.0559 4.747846 +209.0637 21.706391 +210.0714 0.467528 +212.0636 0.130573 +214.0777 0.867615 +215.0853 1.018968 +217.0217 1.081461 +220.0757 0.110525 +221.0634 0.116263 +222.0713 3.445659 +223.0793 8.777923 +224.0259 0.535201 +224.0873 0.129561 +226.0663 1.109749 +227.074 0.832034 +229.0761 0.851715 +230.0482 2.6133 +230.0837 0.590941 +231.038 0.579231 +231.0559 1.363494 +232.0328 0.59845 +233.064 0.108607 +236.0744 0.112049 +236.0872 0.505644 +237.095 0.172906 +238.0421 0.603738 +238.0664 0.385133 +240.0821 0.191661 +242.0172 0.158375 +243.0919 1.349668 +244.0326 21.03473 +245.0405 1.381789 +249.0824 21.870617 +250.0903 13.01946 +251.0981 0.36816 +255.0692 1.762643 +256.0328 0.128431 +256.0765 0.119266 +257.0279 0.649219 +257.0403 0.842071 +258.0482 7.551597 +263.0982 1.65348 +264.1061 0.552492 +265.0529 4.1276 +268.0322 0.772635 +270.1027 2.540259 +271.1106 1.039359 +272.0512 0.146656 +273.0595 0.432214 +273.0824 0.607129 +274.0895 0.575325 +275.0854 0.123392 +276.0934 0.91808 +279.0686 0.175208 +282.0491 0.344729 +283.0439 0.386601 +284.0512 3.695273 +285.0591 12.125353 +288.0943 0.115748 +289.0529 2.465221 +289.1013 0.450774 +290.1091 12.245299 +291.1168 100 +297.0587 1.268837 +298.0665 0.121532 +299.0748 1.296057 +304.0636 0.127289 +306.0794 1.654944 +307.0436 0.174765 +309.0591 7.826267 +311.0621 1.525891 +325.0779 3.608372 +326.0857 18.659725 + +# SampleName = Pheniramine +# InChI = InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = IJHNSHDBIRRJRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999963937953 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.1699 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000110000001000010100000000001100110100110010000000000011000101101111001011010111101000000000000000000000000000 +50.0151 4.121039 +51.0229 3.462621 +52.0182 0.573795 +52.0307 0.344417 +53.0022 0.80989 +53.0386 1.267302 +62.0151 1.759223 +63.0229 6.191578 +64.0307 0.578134 +65.0386 28.771093 +66.0464 2.564574 +67.0416 0.657448 +74.0149 0.597304 +75.0229 2.342224 +77.0385 2.139035 +78.0338 10.085407 +79.0417 1.638006 +80.0494 0.595005 +88.0307 2.191796 +89.0386 21.879584 +90.0464 10.668924 +91.0542 33.458822 +92.0494 1.733178 +93.0573 3.832563 +95.0366 0.343193 +95.0491 3.272347 +96.0444 11.079706 +101.0386 0.801357 +102.0464 2.142549 +103.0542 0.334248 +104.0495 1.313354 +105.0448 2.033555 +110.06 0.847446 +113.0386 6.879048 +114.0464 4.177684 +115.0542 23.487036 +116.0495 3.737045 +116.062 0.190214 +117.0573 37.825893 +118.0651 36.665737 +119.0491 0.682495 +126.0464 1.674344 +127.0417 0.762872 +127.054 0.600547 +128.0494 3.407091 +128.0621 0.682396 +129.0447 2.063446 +130.0402 0.196306 +130.0651 0.203658 +132.057 1.165908 +134.0601 0.315381 +138.0464 0.955758 +139.0542 100 +140.0495 41.887755 +140.0618 7.305853 +141.0572 1.622617 +141.0697 0.743642 +145.0647 0.172166 +146.0598 0.388201 +152.062 4.375691 +153.0574 0.175101 +154.0651 0.335888 +155.0604 0.807361 +164.0494 2.26286 +165.0574 3.182589 +165.0697 1.202422 +166.0651 67.084573 +167.073 39.098141 +169.0648 0.762473 +178.0651 0.969265 +179.0605 0.17325 +179.0729 0.35783 +180.0805 0.941127 +183.0676 0.122479 +184.0758 0.889701 +191.0728 1.840737 +192.0806 1.578631 +193.0886 1.070914 + +# SampleName = Midazolam +# InChI = InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 +# InChIKey = DDLIGBOFAVUZHB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020684000048731832 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0855 +# NumPeaks = 186 +# MolecularFingerPrint = 000000000000000000100000000000000000010001000000000000000000010010000000000011110010101000000001000110101011001100000011110010000000011011000101100101001011010111101000000000000000000000000000 +54.034 1.295214 +55.0418 1.178937 +68.0496 1.235563 +75.023 4.107344 +91.0541 2.229792 +95.0492 1.298548 +95.0605 4.342451 +102.0465 21.393039 +105.0574 1.166466 +108.0556 0.268882 +109.0448 1.65556 +113.0398 3.078939 +115.0543 2.935621 +119.0492 3.865426 +120.037 2.239417 +121.0449 5.248223 +122.04 3.071112 +122.9996 1.291925 +123.0353 2.73039 +127.0417 5.101231 +128.0496 18.26636 +129.0103 2.186981 +129.0448 4.671634 +129.0573 27.033949 +133.0448 0.416979 +133.0523 5.88404 +134.0401 1.205613 +136.0078 0.461166 +137.0154 7.809328 +138.0106 0.59125 +139.0057 2.504881 +140.0496 1.415478 +142.0654 1.687745 +143.0731 1.156851 +144.0448 1.471386 +146.0401 4.107963 +146.0602 4.69211 +147.048 4.660382 +148.0558 3.061035 +151.0427 0.675381 +152.0261 4.241836 +153.0449 3.046022 +154.0054 1.088801 +154.0399 1.281879 +154.0527 1.372317 +155.0603 4.450973 +158.0529 1.230329 +160.0558 0.641596 +161.0472 1.493905 +162.0106 9.537805 +162.0348 0.501255 +163.0058 10.194923 +163.0183 5.926175 +163.0543 1.18222 +164.0011 3.415764 +164.0261 4.922257 +164.0508 1.058411 +164.0622 1.602691 +165.0698 0.547904 +168.0573 1.109514 +168.068 2.276892 +169.0761 2.741638 +170.0525 1.21998 +170.0839 3.661107 +171.0552 1.253065 +173.0509 2.370233 +174.059 1.44928 +176.0266 0.550714 +176.0623 1.139017 +177.0214 2.682052 +177.0574 4.593149 +178.0057 1.795901 +178.042 1.427716 +179.0379 0.796205 +180.0212 4.017514 +180.057 2.924639 +181.0167 1.590135 +181.0446 2.326366 +182.0528 9.700276 +183.0606 34.231594 +184.0686 3.864896 +185.0711 0.570221 +186.0477 11.608297 +187.0669 0.577759 +189.0215 18.714935 +190.0653 1.573226 +193.0651 1.883821 +194.0526 0.513288 +195.0793 0.625155 +196.0684 18.497136 +196.0872 1.997973 +198.0718 1.523379 +200.0631 2.831757 +201.0575 4.973524 +202.0651 7.177419 +203.0373 1.677473 +203.0729 13.945025 +204.0809 3.515902 +205.0531 0.591503 +208.0558 31.679852 +209.0637 63.295922 +210.0715 4.265627 +211.0791 0.390806 +214.0427 1.108895 +214.0774 0.446999 +215.0859 2.389045 +217.0216 11.273251 +220.076 6.000379 +221.0633 4.568598 +222.0715 89.476104 +223.0793 42.864808 +224.0263 3.393881 +224.0871 2.956837 +226.0665 6.105464 +227.0742 3.95428 +228.0679 2.364146 +229.0763 15.311914 +230.0487 1.139277 +230.0834 3.031211 +231.0557 1.597845 +231.0918 2.343021 +232.0319 0.537444 +232.0558 3.057277 +233.0638 2.820071 +234.0718 1.580139 +235.0791 1.994751 +236.0746 2.288113 +236.0874 2.210802 +237.0833 0.922961 +237.0951 3.381919 +238.0423 2.159547 +238.0666 1.759772 +240.0823 1.683094 +241.0215 1.80351 +242.017 1.845604 +242.084 3.283939 +243.025 1.11223 +243.0919 6.360958 +244.0326 3.076635 +245.0406 2.477372 +246.0719 1.125412 +247.0663 1.532046 +248.0749 0.522266 +248.087 0.503529 +249.0824 100 +250.0902 12.216556 +251.0974 0.789579 +253.0763 5.492279 +255.0691 19.280506 +256.0322 2.276257 +256.0869 1.472039 +257.0279 4.639436 +257.0405 2.969913 +258.0482 12.770947 +259.0436 0.474237 +260.0273 0.286754 +261.0826 1.673213 +262.0906 1.055068 +263.0985 3.18895 +265.0529 5.017477 +268.0322 1.690803 +269.0399 0.431228 +270.0353 0.364063 +270.1027 5.068433 +271.0429 0.647954 +271.1102 0.507617 +273.0825 4.03909 +274.0901 0.363488 +275.0853 0.408808 +276.0933 3.78002 +282.0474 0.371136 +283.0435 8.309376 +284.0515 4.368589 +285.0589 2.363452 +288.0935 1.539885 +289.0298 1.981209 +289.0528 20.905282 +290.1087 4.872533 +291.1168 14.159146 +297.0596 1.134774 +304.0641 0.641258 +307.0434 8.016497 +309.0598 2.705299 +310.0536 0.500811 +311.0622 0.368547 +325.0777 0.624305 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028076000035071047 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.1547 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +179.07 0.251893 +220.0966 13.170891 +353.1021 0.986798 +365.1019 0.383798 +396.1445 0.111062 +414.1543 100 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0032160000387193577 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1482 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +112.112 0.633231 +214.0154 0.550013 +342.1483 100 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.153 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +74.0964 0.423093 +212.0379 0.108255 +250.1663 0.289854 +256.0637 10.459237 +329.1528 100 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03014800000755713 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.2377 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +51.0231 0.249878 +53.0388 0.396211 +54.034 10.097265 +55.0544 0.809555 +56.0496 0.842045 +58.0652 36.498855 +59.0492 0.488996 +63.0078 1.218784 +65.0387 0.442222 +67.0417 0.826906 +67.0543 5.542027 +68.0495 19.505309 +69.0335 19.712109 +69.0699 3.167235 +70.0651 2.492502 +71.0492 0.838923 +72.0808 100 +73.0886 2.13431 +74.0965 1.828574 +77.0386 1.235607 +79.0543 21.273622 +80.0496 6.432856 +81.0574 7.063397 +81.07 5.610519 +82.0652 8.89934 +83.0731 0.294439 +83.0856 4.913838 +84.0809 2.017576 +86.0965 3.432638 +91.0543 21.895541 +93.0573 0.247882 +93.07 1.527424 +94.0652 19.826383 +95.0492 7.137948 +95.073 3.62982 +95.0856 0.497448 +96.0809 10.384019 +97.0285 28.145247 +98.0964 0.360859 +99.0805 0.35469 +103.0543 0.432709 +105.0336 54.845793 +107.0493 35.178967 +108.0809 8.221547 +109.0888 4.020217 +110.0964 0.257344 +111.0806 0.249594 +113.0233 0.408984 +114.0913 0.270335 +115.0542 1.103041 +117.0699 2.85264 +121.0649 1.447295 +122.0965 2.591762 +124.1123 3.247031 +125.1201 0.215869 +128.0621 1.336358 +129.07 14.665641 +131.0857 0.24255 +141.0699 1.150614 +142.1229 71.948231 +143.0858 3.596069 +145.0651 0.268184 +155.0491 0.265497 +155.0607 0.296946 +155.0861 0.398984 +157.065 2.741008 +165.0699 0.256722 +166.0773 0.366335 +169.1012 0.253603 +171.1169 6.836168 +173.06 0.950171 +181.101 0.869984 +183.1045 0.307589 +185.0597 0.441766 +189.1276 8.418647 +199.1119 3.0315 + +# SampleName = Medazepam +# InChI = InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3 +# InChIKey = YLCXGBZIZBEVPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04784000003610345 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0997 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000111000001000000110101010001100110111110010000000011011000101101101001011010111101000000000000000000000000000 +65.0385 0.675737 +79.0543 0.541859 +91.0542 55.367601 +103.0542 0.149201 +105.0698 0.422027 +106.0651 2.810498 +117.0572 2.065012 +118.0651 0.573544 +120.0806 0.399195 +125.0149 0.648365 +130.0652 0.574997 +131.073 2.021652 +132.0809 0.433355 +140.0263 0.768239 +151.0182 0.218878 +152.0261 2.518508 +153.034 0.173702 +154.0417 0.741417 +164.0263 1.24761 +165.0214 9.88591 +166.0418 3.502822 +168.0573 0.369261 +178.0779 0.524779 +179.0371 2.657643 +179.0855 0.47373 +180.0448 38.644342 +181.088 0.136943 +193.0526 0.890356 +193.0888 2.730556 +194.0967 0.380673 +195.1043 0.554186 +201.0468 0.374434 +204.0806 0.533194 +205.0888 0.469908 +206.0964 1.700039 +207.1043 38.454483 +208.1122 0.12664 +213.0467 0.136854 +214.0418 1.023545 +216.0575 0.484864 +218.0963 2.044088 +219.1043 6.218234 +221.1076 0.479746 +227.0496 2.156582 +228.0574 13.347115 +230.0732 8.588005 +235.123 0.962508 +236.131 1.266931 +239.0502 0.126743 +240.0569 0.659073 +241.0519 0.122347 +241.0646 0.101682 +242.0731 40.388295 +243.0808 1.506755 +244.0889 1.633242 +252.0575 0.150419 +254.0731 10.483637 +255.0684 0.65087 +256.0763 1.271615 +269.084 0.409547 +271.0996 100 + +# SampleName = Medazepam +# InChI = InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3 +# InChIKey = YLCXGBZIZBEVPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04784000003610345 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0997 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000111000001000000110101010001100110111110010000000011011000101101101001011010111101000000000000000000000000000 +91.0538 0.292333 +180.0449 0.658068 +207.1041 0.167176 +228.0572 0.111804 +242.0733 0.902522 +254.0737 0.185985 +271.0997 100 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0487839999436801 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1337 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +61.9706 33.54461 +63.9624 16.180065 +77.9655 2.227303 +78.9734 2.455113 +79.9812 100 +80.9651 0.254666 +91.0189 0.202038 +92.0506 12.237066 +93.0346 1.376195 +93.9604 1.465562 +95.0139 0.174207 +106.0299 0.271524 +107.0378 0.195905 +107.0504 0.104368 +108.0455 0.18297 +120.0455 2.841392 +139.9938 0.505601 +147.0326 0.103155 +148.0404 0.184188 +156.0125 11.646532 +163.0514 0.266057 +261.1487 0.178733 + +# SampleName = N,N-Dimethyldipropylenetriamine +# InChI = InChI=1S/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3 +# InChIKey = OMKZWUPRGQMQJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023671999969110402 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000010000010101110001001000000100010001001100110100010000011010000001000100001110101011010110000000000000000000000000000000 +58.0653 15.072569 +70.0652 1.234923 +86.0965 100 +87.0917 0.575368 +98.0965 24.035566 +103.1231 0.541561 +115.1231 26.177127 +143.1545 1.201737 +160.1809 12.913324 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +78.9859 38.399625 +155.0173 100 +185.0275 61.604275 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028076000035071047 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.1547 +# NumPeaks = 220 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +65.0385 1.746928 +78.0463 1.867 +79.0541 2.537613 +91.0541 11.277753 +93.0697 0.603248 +94.065 2.507714 +95.049 4.658212 +102.0463 2.192211 +103.0541 2.631481 +104.0493 1.431536 +105.0335 0.834723 +105.0448 0.854828 +105.0698 0.692578 +106.0411 1.390225 +106.065 3.993677 +107.049 1.932162 +107.0728 2.52408 +115.0539 1.68334 +117.0332 1.612491 +118.0411 1.917647 +118.0649 4.213244 +119.049 1.631263 +119.0728 3.926708 +120.0806 4.604292 +121.0282 1.594005 +121.0646 6.959319 +121.0884 4.320356 +122.036 1.501936 +130.0413 2.8509 +131.049 3.515955 +132.057 2.813628 +133.0283 0.608578 +133.052 1.205942 +133.0647 3.412744 +134.036 1.680349 +134.0598 1.729655 +135.0439 1.94252 +135.0677 1.25098 +139.0536 1.179713 +145.0645 0.605556 +146.0363 3.062657 +146.0599 3.292173 +147.044 2.765344 +147.0677 11.56867 +148.0755 13.614207 +149.023 1.395829 +149.0595 1.67205 +149.0834 2.829427 +150.0307 0.547084 +151.039 0.437249 +152.0619 6.910411 +153.0697 7.033722 +158.036 2.304655 +159.0676 2.124283 +160.0515 1.985941 +160.0755 1.450109 +161.06 0.865543 +162.0311 1.652351 +162.0549 2.779264 +162.0914 0.47513 +163.0387 1.54086 +163.0538 4.053959 +164.0465 1.857213 +164.0617 1.754613 +165.0545 2.155584 +165.0697 17.949109 +166.0774 2.669723 +167.0852 1.881023 +168.0569 2.870159 +169.0649 2.194206 +174.0312 3.353024 +174.0549 4.648554 +175.0388 0.556073 +175.0627 5.498998 +176.0465 3.389442 +176.0618 6.474198 +176.0704 6.770153 +177.0543 10.659411 +177.0697 4.471812 +177.0782 2.52293 +178.0775 10.724887 +179.0488 1.619534 +179.07 0.699253 +179.0853 3.920921 +180.0563 2.517636 +181.0646 18.576089 +182.0725 1.326053 +183.0802 1.830355 +188.0467 7.74341 +188.0706 2.775697 +189.0544 1.249391 +189.0698 8.350724 +190.0496 1.789118 +190.0776 1.989007 +191.049 3.372092 +191.0573 23.109044 +191.0852 1.754719 +192.0569 6.603895 +192.0653 1.063476 +193.0647 9.496211 +193.0734 1.459206 +194.0724 7.176585 +195.0803 6.894644 +196.0521 2.145716 +196.0879 0.673973 +197.0599 2.048408 +202.0773 1.705474 +203.0488 1.329502 +203.0574 7.149715 +203.0854 0.624735 +204.0566 5.050677 +204.0654 10.200809 +205.0645 17.316013 +205.0732 100 +206.0722 5.413742 +206.0809 13.82237 +207.0441 4.051727 +207.0801 4.769401 +208.0516 4.801807 +208.0878 1.222165 +209.0595 20.235329 +210.0676 2.301807 +211.0753 3.201315 +216.0565 1.291182 +217.0644 2.573317 +218.0723 3.94573 +218.0815 2.057766 +219.0438 6.441789 +219.0806 2.698848 +220.0517 9.252625 +220.0967 19.609141 +221.0595 21.33484 +222.0311 3.275219 +222.0673 5.757773 +223.075 8.934653 +224.0465 1.608556 +224.0828 2.836901 +225.0549 1.70853 +225.0901 0.663386 +226.0624 0.560983 +231.044 1.189323 +231.0804 0.539626 +232.0517 5.293695 +233.0595 14.291007 +234.0674 10.331041 +235.039 3.112312 +235.075 8.489571 +236.0465 12.117192 +236.0832 1.308021 +237.0544 30.10261 +238.0627 2.781419 +239.07 5.046253 +244.0517 0.571839 +245.0596 1.712303 +246.0305 0.598328 +246.067 2.460776 +247.0387 4.934077 +247.0754 2.864911 +248.0464 5.199917 +248.0827 0.441759 +249.0544 21.227639 +250.0622 5.958631 +251.07 12.458789 +252.0415 3.007323 +252.0783 3.23057 +253.0501 1.04353 +253.0853 2.411493 +254.0568 1.191192 +255.0648 1.886133 +259.0392 0.451354 +260.0458 0.41705 +261.0541 7.061846 +262.0623 6.026788 +263.0338 1.918408 +263.0703 7.731558 +264.0416 7.253779 +264.0657 0.687393 +264.078 2.380078 +265.0493 30.307099 +265.0856 1.767229 +266.0573 6.373771 +266.0806 1.162268 +267.0649 3.886559 +269.081 0.451386 +273.0543 0.62993 +275.0699 0.688637 +276.0416 1.141528 +277.0491 7.412145 +278.0571 3.983746 +279.065 10.557423 +280.0363 4.418834 +280.0729 6.443937 +281.0803 3.500926 +282.0527 0.472711 +283.0592 2.175901 +285.0759 0.635053 +289.0496 2.390032 +290.0574 1.507446 +291.0656 2.330349 +292.0361 3.518355 +292.0725 0.486371 +293.0442 3.254918 +293.0803 1.093416 +294.0524 2.695606 +294.076 1.437829 +295.0598 9.751228 +295.0964 0.505364 +304.0367 0.494435 +305.0435 1.501152 +306.0516 1.986416 +307.0599 7.281322 +308.0921 0.401934 +309.0754 3.454536 +310.0839 0.566186 +313.0702 0.452795 +319.0602 0.592305 +322.0473 0.464666 +322.0702 1.263545 +323.0547 0.719992 +337.0701 0.434827 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011643999982879905 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1914 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +72.0808 0.629483 +78.0464 0.272994 +121.065 52.875183 +164.1186 0.804143 +241.1339 100 +286.1917 64.739902 + +# SampleName = Captan +# InChI = InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+ +# InChIKey = LDVVMCZRFWMZSG-OLQVQODUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008535999995729071 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.9414 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000000000000000000101100000001100001010000110010101001010101110010100001000110100101000010110000010000101000111011010111000000000000000000000000000 +53.0387 0.103347 +57.07 0.62857 +59.9903 0.255407 +61.9793 0.287888 +63.9948 0.183867 +66.9404 8.164157 +69.0699 0.231761 +77.0383 0.97816 +78.0462 0.23606 +79.0542 100 +80.9561 0.487568 +81.0698 0.645712 +86.0059 0.127594 +88.9789 0.133223 +89.0597 0.578399 +89.9743 0.163974 +91.0542 1.965793 +93.9513 4.154183 +94.9353 28.66784 +95.0492 4.894497 +95.967 1.83634 +96.0444 4.187702 +97.9559 3.318336 +98.9665 0.532911 +101.0153 0.283006 +104.0495 3.032397 +105.0334 0.263386 +105.0448 1.143209 +105.0573 1.416523 +106.0652 37.967772 +107.0491 2.339903 +109.0107 2.898865 +111.0263 3.536161 +113.0026 0.648663 +113.0153 2.830477 +114.0106 1.071086 +114.9171 0.938938 +115.0309 1.046657 +116.906 1.69594 +119.9669 0.258649 +121.0107 0.601426 +121.9462 0.238301 +122.0185 0.239321 +125.0153 10.878735 +127.0308 1.659706 +127.9122 0.171571 +128.0265 0.194233 +129.928 10.707019 +130.972 1.047367 +131.9669 3.720975 +134.06 0.692604 +136.0216 18.21661 +137.0295 1.672221 +140.0262 2.122589 +141.0339 0.630282 +143.9673 0.207641 +144.9748 0.688177 +144.9874 1.052705 +145.9827 3.154708 +147.0031 0.172317 +147.9619 1.273644 +147.9716 24.138363 +148.8782 0.600041 +155.9072 17.609427 +156.9875 1.210139 +158.9763 0.48407 +171.9982 13.322186 +176.003 0.543823 +179.9436 31.021151 +181.923 1.432809 +203.998 1.282425 +207.9751 1.718475 +235.9699 4.373227 +263.9648 0.137322 + +# SampleName = Ticlopidine +# InChI = InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 +# InChIKey = PHWBOXQYWZNQIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027871999975559447 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0463 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100000001010110101010001100000101110010011000010011000001101101001011010011101000000000000000000000000000 +130.0172 100 +148.0277 0.158412 +174.024 1.566028 +188.0399 1.26607 +244.0275 31.632852 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008051999998315296 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.9954 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +58.9824 0.199409 +71.9903 0.185929 +72.9852 0.288029 +79.98 0.249773 +101.004 0.191146 +149.0233 0.412216 +163.9571 0.533433 +180.9848 86.846547 +181.9687 4.15334 +205.9689 0.314762 +222.9954 100 + +# SampleName = Ticlopidine +# InChI = InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 +# InChIKey = PHWBOXQYWZNQIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02412800000684001 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0608 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100000001010110101010001100000101110010011000010011000001101101001011010011101000000000000000000000000000 +89.0383 0.124732 +111.0262 0.276988 +125.0149 4.456931 +138.0371 0.161037 +154.0418 41.438867 +235.0343 0.166711 +264.0609 100 + +# SampleName = Trospium +# InChI = InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 +# InChIKey = OYYDSUSKLWTMMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 392.222 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000100000000001000000000000000000100000000000000001000001000000000010110000000001110100001000001100000100111011111001000011100011111101011111111011111000000000000000000000000000 +79.0541 0.1158 +81.057 0.142857 +81.0696 0.300308 +82.0648 0.350906 +83.0727 0.11212 +83.0852 0.103805 +84.0805 1.370686 +91.0539 7.404894 +93.0695 17.48387 +95.0488 3.451048 +95.0852 8.317729 +96.0804 1.893403 +97.0883 5.775901 +98.0961 3.545424 +100.0753 0.114775 +105.0331 1.390608 +105.0444 0.731139 +108.0804 1.003265 +110.096 1.507021 +111.08 0.379678 +120.0803 0.752941 +121.0882 0.113818 +122.0959 2.749151 +123.1037 1.70789 +124.1116 0.146552 +134.0959 0.305397 +135.1036 0.156157 +136.1116 1.691933 +137.1195 0.159933 +138.1272 7.79807 +150.1271 0.6204 +162.1272 0.134662 +164.1429 43.238948 +165.1504 0.139519 +182.1533 100 +183.0799 0.109987 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.153 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +74.0964 2.740492 +100.112 1.283559 +212.0376 0.627221 +213.0216 1.659108 +241.0397 0.182677 +256.0637 100 +329.1528 20.967944 + +# SampleName = Ametryn +# InChI = InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = RQVYBGPQFYCBGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042543999995814374 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1277 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +68.0243 2.600669 +71.0603 4.227948 +74.0058 0.839537 +85.0509 0.469646 +85.076 0.410292 +91.0324 8.471115 +96.0556 12.977738 +102.0372 0.772591 +110.0462 0.232776 +110.0712 0.194872 +113.0821 1.312187 +116.0276 5.494919 +138.0775 5.246967 +138.1026 3.750407 +144.0591 4.500706 +158.0496 4.485347 +158.0747 0.779627 +171.057 0.252727 +180.1245 0.819481 +186.0808 100 +200.0962 0.296182 +228.1278 37.725217 + +# SampleName = Benalaxyl +# InChI = InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 +# InChIKey = CJPQIRJHIZUAQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1751 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000011010000000000001011100001000011011000001101100001001110111000111111111111000000000000000000000000000 +65.0386 1.324284 +91.0543 85.370767 +103.054 0.186284 +105.07 0.735627 +106.0652 1.303246 +107.073 0.3216 +118.0653 0.378659 +119.0858 0.490667 +120.0808 0.920294 +121.0887 51.818956 +122.0964 2.996012 +131.0856 0.404952 +132.0809 0.127135 +133.0887 0.927815 +146.0962 0.216414 +148.1122 100 +196.1117 0.111274 +208.1335 1.602002 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03933599998617865 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0038 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +51.023 0.981808 +52.0184 0.541751 +53.0023 0.646463 +65.026 0.633356 +67.0179 1.21001 +67.0417 0.776949 +68.9971 1.031145 +76.0182 6.558002 +77.0261 0.691308 +78.0339 10.338401 +93.0209 4.143284 +98.9842 0.770174 +104.0132 10.958133 +120.9808 0.760896 +122.0236 2.15684 +130.0225 0.710675 +132.0182 22.752788 +140.0495 3.945862 +142.9897 4.719202 +144.0178 0.789909 +146.9808 1.019363 +158.0401 0.541235 +160.0128 0.53181 +162.9958 1.737549 +164.9914 10.904084 +166.9871 24.51206 +174.9755 1.877386 +174.987 7.571695 +175.0182 0.629379 +176.0078 2.768915 +178.987 76.602369 +182.0337 2.68298 +189.0384 4.391663 +194.982 6.872213 +203.0133 2.499917 +207.0416 2.606397 +208.0374 2.056178 +209.0444 1.0606 +210.0286 0.811926 +217.0029 4.911175 +220.9812 11.201063 +222.9769 100 +224.0074 0.752575 +231.9963 1.232985 +237.04 6.649386 +252.0028 5.110143 +272.9928 2.559269 +279.9971 2.180404 +300.0036 2.323482 + +# SampleName = Captan +# InChI = InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+ +# InChIKey = LDVVMCZRFWMZSG-OLQVQODUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008535999995729071 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.9414 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000000000000000000101100000001100001010000110010101001010101110010100001000110100101000010110000010000101000111011010111000000000000000000000000000 +50.0152 0.121982 +53.0387 0.153932 +57.07 0.133098 +59.0492 0.176385 +59.9903 0.820989 +61.9793 0.991668 +62.9632 0.774279 +63.9949 0.176477 +65.0386 0.569736 +66.0464 0.367254 +66.9404 24.543454 +69.0699 0.179146 +70.9949 0.157815 +77.0386 2.10438 +78.0338 0.799125 +78.0465 0.931192 +79.0542 100 +79.9482 0.282613 +80.956 0.208831 +81.0699 0.580061 +85.9696 1.067456 +88.9789 0.689804 +89.0384 0.175594 +89.0595 0.144509 +91.0542 1.813816 +93.9513 4.650238 +94.9353 16.238768 +95.0492 18.872359 +95.9669 0.51191 +96.0444 10.206529 +97.9559 4.996512 +98.9665 0.261817 +101.0153 0.247848 +104.0495 4.510974 +105.0335 0.304993 +105.0448 3.420163 +105.0573 3.019009 +106.0652 11.713494 +107.0491 1.734439 +109.0106 4.38844 +110.006 0.131019 +110.0184 0.242621 +111.0263 2.340634 +111.9948 0.535247 +113.0027 4.421346 +113.0153 1.271521 +113.9092 8.302275 +114.0104 0.632218 +114.9171 1.137502 +115.0309 0.509646 +116.9061 5.554156 +119.9669 0.819737 +120.9384 0.628114 +121.0106 0.610206 +122.0186 0.609673 +123.9352 0.27089 +125.0153 11.166469 +127.9123 1.608795 +128.0264 0.146736 +129.928 6.170196 +130.0054 1.7319 +130.9719 1.044396 +131.967 1.814865 +136.0217 10.85047 +137.0295 1.126552 +138.0372 0.151227 +140.0263 1.103989 +141.0342 0.171581 +143.967 0.574815 +144.9749 1.744378 +144.9876 0.461556 +145.9826 0.258136 +147.9619 0.878888 +147.9716 10.583684 +148.8782 1.216879 +155.9072 29.3599 +156.9875 0.303355 +158.9763 0.291926 +171.9981 1.61115 +179.9436 5.791329 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011276000009274867 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.1639 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +57.0346 0.126517 +58.9961 2.407302 +60.9753 0.537297 +65.0397 0.76352 +65.9985 32.916617 +67.019 1.132804 +68.0142 1.25716 +68.0507 0.122648 +69.0346 15.088408 +78.0349 0.732177 +80.0267 0.660895 +80.0507 0.133916 +81.0347 0.147124 +82.0298 4.831508 +85.0117 0.476292 +92.0506 2.482489 +93.0346 0.210034 +94.0298 1.321777 +95.0139 8.886955 +101.0431 5.996441 +106.03 0.25958 +106.0662 0.668441 +107.0377 0.461461 +107.0503 1.313714 +108.0217 3.517482 +108.0455 0.290283 +109.0295 3.442329 +110.061 0.823695 +116.0507 0.282441 +118.0301 0.557336 +120.0091 37.755125 +121.0171 0.238397 +121.0532 0.123685 +121.0659 2.013492 +122.0613 0.118764 +123.0816 0.531447 +131.0378 1.345769 +132.0456 0.656159 +134.0248 100 +135.0326 6.314216 +136.0402 0.985488 +138.0383 0.173172 +140.054 8.638089 +146.0248 0.455793 +146.0614 0.194798 +147.0325 0.587039 +147.069 0.146011 +148.0768 1.14798 +149.0609 0.242546 +150.0194 1.827653 +153.0379 0.246212 +158.061 1.112065 +160.0403 2.356705 +160.0769 1.354049 +161.0485 0.117185 +162.056 3.775809 +163.0765 0.163822 +166.0332 0.705893 +167.0224 2.574449 +167.0535 3.224421 +169.0692 0.598141 +171.0487 0.273434 +174.0559 0.792342 +175.064 0.171317 +176.0717 0.689275 +192.0489 19.421137 +194.0644 15.597372 +202.0874 0.814181 +208.0799 0.126504 +218.0647 0.153049 +236.0751 77.682382 +237.0952 0.138004 +264.1071 0.167921 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008664000063163257 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.9892 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +65.9986 0.456684 +69.0347 0.431521 +92.9982 0.282722 +94.006 0.135589 +95.0139 1.909557 +97.0295 0.308162 +107.0139 0.603827 +111.0089 0.479301 +122.001 3.314419 +123.0089 1.463394 +125.0244 1.070577 +137.0118 17.705767 +139.0037 0.310966 +174.977 0.650031 +194.983 100 +198.0297 10.074583 +206.0188 0.101488 +209.0218 1.065908 +210.0172 0.709046 +210.0297 0.339496 +213.0169 0.137079 +222.0298 10.449647 +225.0168 0.737316 +226.0248 1.042077 +238.0245 0.814876 +240.0404 2.754197 +242.983 0.175897 +244.9984 0.116896 +247.0041 0.392081 +250.0246 0.601266 +258.0065 0.803879 +263.0202 0.588143 +265.9953 0.155931 +269.9938 0.403561 +270.978 0.371697 +272.994 0.153593 +280.0224 0.296657 +284.9933 1.054647 +286.0015 7.335836 +297.9892 0.137096 +298.9966 0.317585 +301.9966 0.151292 +314.9912 0.111317 +315.9993 13.97687 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011276000009274867 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.1639 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +134.0245 0.32182 +176.0715 0.132694 +236.075 23.080242 +278.1219 9.12321 +280.1376 7.616988 +296.1325 0.473908 +324.1637 100 + +# SampleName = Captan +# InChI = InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+ +# InChIKey = LDVVMCZRFWMZSG-OLQVQODUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008535999995729071 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.9414 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000000000000000000101100000001100001010000110010101001010101110010100001000110100101000010110000010000101000111011010111000000000000000000000000000 +57.0699 0.541806 +59.0493 0.170696 +63.9948 0.193945 +66.9403 2.666189 +69.0698 0.382827 +77.0383 0.431499 +79.0542 100 +80.9561 0.286623 +81.0699 2.61757 +89.0597 1.555352 +91.0542 1.430677 +93.9514 1.218175 +94.9353 22.882397 +95.0491 1.155002 +95.9669 3.004797 +96.0443 0.362971 +97.9558 1.958777 +98.9666 0.241265 +104.0494 3.395418 +105.0335 0.419357 +105.0573 0.355734 +106.0651 60.615566 +107.0491 1.51177 +109.0106 1.474921 +111.0263 2.260139 +113.0152 5.003259 +114.0104 2.048141 +114.9171 0.398971 +115.0309 0.790758 +115.9897 0.236811 +116.9061 0.417396 +121.9462 0.867663 +125.0152 8.743171 +127.0309 4.675785 +129.928 6.882162 +130.9716 1.284635 +131.967 4.537828 +134.06 11.876462 +136.0216 15.967919 +137.0294 1.247574 +140.0261 3.068924 +141.0339 0.863846 +144.9874 1.13785 +145.9827 5.272837 +147.0029 0.780844 +147.9715 31.716046 +155.9071 3.708684 +156.9873 1.525953 +158.9764 0.212926 +160.992 0.423254 +168.0209 0.218175 +171.9982 32.1235 +176.0027 1.804013 +179.9436 46.642239 +181.9228 1.990429 +199.9934 0.435793 +203.9979 13.161997 +207.975 9.980513 +235.9698 83.114394 +263.9648 23.17236 + +# SampleName = Ametryn +# InChI = InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = RQVYBGPQFYCBGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042543999995814374 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1277 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +68.0242 0.375015 +71.0601 0.359905 +91.0325 0.57179 +96.0556 1.294255 +116.0276 0.430089 +138.0775 0.388935 +138.1026 1.124324 +144.059 0.473124 +158.0496 0.446895 +180.1247 0.251004 +186.0808 34.534918 +213.1038 0.16791 +228.1279 100 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008664000063163257 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.9892 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +65.9986 0.351429 +69.0346 3.155896 +79.0189 0.100598 +81.0345 0.102295 +95.0139 0.335569 +97.0295 2.344352 +107.0139 1.463128 +123.0086 0.382033 +125.0244 2.298828 +137.0118 4.306777 +159.0063 1.317308 +174.9767 6.591509 +182.0175 0.378252 +194.9831 100 +198.0295 1.114755 +202.0234 1.351363 +222.0298 14.201165 +240.0405 0.125913 +284.9935 0.222783 + +# SampleName = Chloroxynil +# InChI = InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = YRSSHOVRSMQULE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0069239999902492855 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9519 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +149.9751 0.142316 +185.9519 100 + +# SampleName = Chloroxynil +# InChI = InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = YRSSHOVRSMQULE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0069239999902492855 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9519 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +121.9803 0.115667 +149.9752 1.282685 +185.952 100 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04072399997312459 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1784 +# NumPeaks = 152 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +53.0386 0.269841 +55.0179 1.548856 +56.0495 0.506729 +57.0335 0.394472 +58.0651 0.363464 +58.995 18.573761 +61.0106 5.238047 +65.0385 12.824438 +67.0416 3.256265 +67.0542 28.536109 +68.013 2.249885 +68.0494 6.123384 +68.9971 0.436728 +69.0334 5.47376 +69.0698 1.960207 +70.065 4.231948 +73.0106 2.813763 +75.0262 0.215094 +77.0384 2.159564 +79.0542 26.552559 +80.0494 4.087832 +80.062 0.303564 +81.0334 1.56758 +81.0572 1.771654 +81.0698 6.722333 +82.065 15.867623 +83.0365 0.922946 +83.049 1.76502 +84.0443 1.370185 +84.0806 1.403723 +85.0106 6.19371 +86.06 0.426621 +87.0262 15.634258 +91.0541 31.570297 +92.0495 1.623519 +93.0334 3.56903 +93.0572 3.120972 +93.0698 19.481249 +94.065 4.707049 +95.049 23.33737 +95.0854 1.971276 +96.0443 7.080556 +96.0806 2.573606 +97.0106 2.047194 +97.0522 0.792147 +98.0601 0.26338 +99.0262 4.487998 +101.0418 25.212839 +103.0541 4.863878 +104.0494 1.010104 +105.0447 3.537376 +105.0698 15.276455 +106.065 3.070986 +107.049 100 +108.0443 1.481366 +108.0807 3.511951 +109.0283 0.300211 +109.0521 1.24406 +109.0647 3.210411 +109.101 0.293325 +110.06 22.747976 +111.0262 1.435926 +111.0439 4.47298 +112.0756 16.278825 +113.0418 7.775904 +115.0541 9.987832 +116.0492 0.294509 +116.0618 1.537984 +117.0572 1.003619 +117.0697 7.34739 +118.065 0.945134 +119.0491 0.878207 +119.0729 0.763936 +119.0852 1.799464 +120.0443 0.974046 +120.0807 3.247982 +121.0647 5.427407 +122.0599 2.440614 +122.0963 4.503 +123.026 0.402893 +123.0439 3.176142 +123.0678 0.333236 +124.0756 5.71274 +124.1119 0.901945 +125.0418 0.441735 +125.0835 0.283454 +126.0498 2.57411 +127.0575 7.153302 +128.0619 2.518777 +129.0697 2.73304 +130.0648 1.607798 +131.0491 1.701508 +131.0855 2.42007 +132.0443 6.460229 +132.0808 1.408187 +133.0647 4.673556 +133.1007 0.253718 +134.0599 0.891609 +134.0962 1.427734 +135.0439 1.406303 +135.0803 7.17228 +136.0391 1.665522 +136.0757 2.761797 +137.0419 1.038798 +137.0594 1.407351 +138.0549 2.021333 +138.0912 2.249871 +140.0705 0.295547 +141.0695 1.421431 +142.0776 1.094193 +143.073 0.42181 +143.0854 0.944482 +144.0569 1.072156 +144.0807 1.259755 +145.0647 4.069278 +145.101 0.257563 +146.06 2.038968 +146.0965 0.918419 +147.0438 1.734236 +147.0804 1.254802 +148.0758 0.883637 +149.0418 0.333383 +149.0473 1.141878 +149.0596 0.587339 +150.0548 0.408986 +150.0913 3.013098 +151.0574 0.27457 +152.0706 0.882339 +152.1069 1.429139 +153.0366 0.322877 +153.0696 0.48896 +155.0525 4.316335 +156.0654 1.927882 +157.0646 1.674912 +158.0966 0.384892 +159.0673 0.318628 +159.0805 1.350327 +160.0756 1.811965 +161.0595 4.993851 +162.0551 0.38239 +162.0911 3.293984 +163.0752 10.475812 +164.0705 0.369681 +164.1068 0.222122 +166.0862 2.161531 +172.1119 0.2359 +174.091 0.301117 +175.0751 0.358769 +176.0703 0.2034 +176.1071 0.200761 +178.0862 3.117961 +180.1018 7.233708 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011276000009274867 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.1639 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +65.9962 0.101916 +65.9984 0.22461 +69.0346 0.204072 +95.0139 0.129917 +101.043 0.552403 +108.0217 0.310158 +109.0296 0.168401 +124.0769 0.110616 +126.0925 0.153876 +134.0246 1.609015 +162.0559 0.107901 +167.0537 0.150837 +169.0693 1.26619 +174.0922 0.181749 +176.0716 1.831073 +177.0794 0.156003 +178.0872 0.131518 +194.0644 0.120564 +211.0798 0.371342 +232.1343 0.169315 +234.0965 0.250185 +236.075 100 +237.0955 0.110762 +238.1264 0.185351 +252.1061 0.300991 +278.1219 26.299299 +280.1375 15.230192 +296.1323 0.750239 +324.1638 12.130046 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04072399997312459 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1784 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +86.06 0.205087 +87.0262 0.33877 +101.0419 5.663063 +110.0598 0.829658 +112.0755 0.987151 +113.0417 0.119543 +135.0805 0.137274 +138.0548 0.115507 +139.0574 0.419703 +152.0705 0.182007 +154.0862 0.345269 +155.0524 0.922573 +162.0908 0.40246 +163.0751 0.506213 +178.086 0.50836 +180.1017 10.082032 +181.1094 0.269646 +182.1175 0.869976 +194.063 0.188106 +195.0836 0.686364 +206.0995 0.102367 +207.0839 0.19232 +220.0788 0.248377 +221.0993 0.111586 +224.1101 0.308485 +234.131 0.116281 +235.1153 0.348974 +236.1103 0.770787 +238.0895 2.405033 +238.1259 0.920291 +240.1415 0.11162 +248.1644 0.211934 +252.1415 2.255391 +254.157 0.23803 +262.126 0.688146 +263.1101 1.38347 +265.1257 0.229805 +280.1365 84.571651 +281.1217 0.466811 +281.1441 2.880869 +282.1519 10.689129 +326.1782 100 + +# SampleName = Bisoprolol +# InChI = InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +# InChIKey = VHYCDWMUTMEGQY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015528000005815557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.2326 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001000010100100010001100110010100010001101011000001111011011111111011111111111000000000000000000000000000 +56.0496 8.229025 +58.0652 3.703219 +60.0808 0.294739 +69.0699 0.472733 +70.0651 0.130689 +72.0808 36.755151 +73.0284 0.528879 +74.06 99.085261 +75.044 2.32101 +79.0543 0.676588 +81.0337 0.122124 +84.0809 0.885153 +86.0964 0.147417 +89.0386 1.051721 +91.0542 5.164568 +95.0492 0.122149 +98.0965 25.679687 +100.1123 1.060909 +105.07 2.125736 +107.0492 14.714786 +116.107 100 +117.0699 0.678333 +119.0492 5.8879 +119.0855 0.938858 +121.0648 3.650726 +129.07 0.681662 +133.0648 13.0462 +134.0602 0.572093 +137.0598 2.823034 +144.0809 0.239982 +145.0649 6.00332 +147.0805 10.811532 +149.0963 0.443733 +162.0913 7.522787 +163.0754 2.513816 +204.1385 2.536925 +222.1498 0.11607 +308.2225 0.122484 +326.2329 2.721525 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027996000085295236 +# MSLevel = MS2 +# IonizedPrecursorMass = 703.3825 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +97.0044 0.276702 +98.0122 4.617218 +99.0199 0.144977 +153.0673 0.252593 +155.0826 100 +168.0818 0.114229 +195.0927 6.661323 +230.0695 0.147075 +287.1402 2.828688 +483.2405 1.125057 +639.33 0.471557 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03933599998617865 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0038 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +178.9865 0.303885 +222.9769 2.478129 +300.0036 5.429109 +343.9934 100 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024693999989722215 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9386 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +88.0088 2.463429 +89.0244 19.612792 +131.0136 100 +160.9767 9.13111 + +# SampleName = Benalaxyl +# InChI = InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 +# InChIKey = CJPQIRJHIZUAQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1751 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000011010000000000001011100001000011011000001101100001001110111000111111111111000000000000000000000000000 +91.0541 10.359074 +105.0699 0.109373 +106.0651 0.249572 +120.0807 0.128127 +121.0882 1.519604 +148.1121 35.609876 +208.1334 70.281219 +266.1541 39.396976 +294.149 100 +326.1753 52.823731 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008664000063163257 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.9892 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +65.9984 0.319047 +69.0346 12.47831 +79.0191 0.398394 +95.0139 0.685508 +97.0295 9.300172 +107.0138 0.403143 +110.0161 2.195477 +125.0244 1.303088 +134.0163 8.248167 +137.0116 0.465204 +139 1.305262 +154.0224 5.777058 +154.9707 6.161206 +159.0064 11.336728 +172.9812 1.730543 +174.0285 0.701029 +174.9767 43.681053 +182.0176 4.040555 +194.9829 100 +202.0235 1.632849 +222.03 2.361521 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02400400001079106 +# MSLevel = MS2 +# IonizedPrecursorMass = 705.397 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +69.0699 1.415721 +76.0393 1.260235 +91.0541 0.38815 +100.1122 0.204907 +101.0961 1.050441 +105.0701 0.269723 +112.0757 2.428637 +117.0699 0.287999 +120.0808 3.156703 +129.0699 1.145133 +131.0857 0.275838 +132.081 0.164251 +141.0698 0.440018 +144.102 21.833839 +146.0964 0.799629 +147.0803 0.176942 +164.1073 0.257003 +166.0645 0.180152 +167.0731 5.156199 +168.0808 100 +169.0885 1.743931 +170.0964 1.000155 +183.0918 0.169419 +183.1047 0.221158 +192.1019 0.199143 +212.1185 0.159092 +287.1541 0.231881 +302.1539 0.161733 +335.1967 1.216069 + +# SampleName = Benalaxyl +# InChI = InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 +# InChIKey = CJPQIRJHIZUAQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1751 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000011010000000000001011100001000011011000001101100001001110111000111111111111000000000000000000000000000 +63.0229 0.128949 +65.0386 3.184186 +77.0383 0.187341 +79.0543 0.679587 +91.0543 100 +95.0492 0.107436 +103.0543 0.487922 +105.0699 3.866027 +106.0652 5.99851 +106.0777 0.375177 +107.073 1.224385 +107.0854 0.415813 +116.0621 0.29416 +118.0651 1.694679 +119.0857 1.145662 +120.0809 3.111784 +121.0886 51.933299 +122.0964 1.87824 +123.0803 0.138132 +129.0698 0.2527 +131.0857 1.352319 +132.081 0.719495 +133.0887 4.54939 +134.0962 0.109446 +146.0965 0.551221 +148.1122 74.146942 +196.1121 0.339633 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023306000031197982 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9532 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +59.9763 1.634246 +62.9997 0.443362 +64.9787 0.651072 +72.984 0.184725 +75.9711 0.149216 +76.9788 1.078591 +78.9943 40.415326 +80.9735 0.163738 +81.01 0.12186 +82.9449 0.534147 +94.9449 2.904059 +94.9891 0.540479 +96.9604 5.022165 +97.0049 2.87484 +98.9841 0.98066 +109.0049 1.808831 +111.9476 0.742786 +112.9998 9.310145 +127.0154 100 +130.9657 0.695042 +144.9817 0.450663 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0032160000387193577 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1482 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +55.0544 0.164395 +56.0496 1.429883 +58.0652 19.413156 +63.9851 0.144981 +65.0386 2.221427 +67.0542 3.370675 +68.0494 0.422557 +69.0698 1.277842 +70.065 2.059483 +71.0729 0.129606 +75.0228 1.218307 +76.0309 0.127167 +77.0385 0.607293 +78.0464 0.855357 +79.0416 0.166996 +79.0542 0.140953 +80.0494 0.102989 +81.0335 0.124705 +82.0651 2.0698 +83.073 0.400952 +84.0807 51.754082 +92.0494 0.711085 +94.065 0.586811 +95.0491 1.47082 +96.0808 0.201843 +97.0886 0.585213 +98.0964 23.51646 +105.0335 0.46491 +106.0412 0.42865 +107.0129 0.213085 +107.0366 0.849306 +107.0491 0.759551 +108.0444 2.288751 +109.0284 1.739329 +110.0059 0.242457 +110.0964 3.382976 +112.112 100 +120.0444 0.119821 +122.06 0.692175 +123.0075 0.226946 +124.052 0.107225 +133.0284 0.896194 +134.036 2.286428 +138.9849 1.823922 +151.039 2.071373 +154.9796 0.170711 +156.9951 0.142411 +166.0262 1.457631 +170.9984 1.08298 +174.0221 1.480597 +184.0175 3.565524 +186.0218 0.19849 +199.006 0.404474 +214.0168 86.790989 +217.0036 1.238975 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027996000085295236 +# MSLevel = MS2 +# IonizedPrecursorMass = 703.3825 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +97.0044 4.788855 +98.0122 49.373959 +99.02 1.043064 +111.0201 0.183672 +116.0507 0.168831 +126.0309 0.27944 +139.0149 0.12549 +139.0512 0.69946 +153.067 0.310185 +155.0825 100 +168.0819 0.733281 +181.0982 0.146787 +193.077 0.646721 +195.0927 2.581058 +230.0699 0.452653 +287.1404 0.15045 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008051999998315296 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.9954 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +58.9823 1.118172 +59.9903 2.030619 +63.9851 0.929736 +71.9902 0.465313 +72.9855 15.581728 +79.9799 0.415284 +99.9964 6.020547 +101.0039 0.251635 +102.0121 0.435111 +142.0069 0.204036 +149.0234 0.955651 +163.9574 0.258372 +180.985 60.436772 +181.9688 100 +183.9729 0.259119 +199.9796 0.598886 +222.996 0.496627 + +# SampleName = Fosthiazate +# InChI = InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 +# InChIKey = DUFVKSUJRWYZQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04806599991979965 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0538 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000001000000000010000000000000000000100000001000001010000110000101000101000100111101101101110101110100000111001010011111001111111110011000000000000000000000000000 +57.0698 0.3389 +61.0106 1.089993 +76.0215 0.692179 +104.0164 100 +114.9611 0.862103 +119.9934 1.446206 +121.9821 0.16251 +124.0156 0.135047 +137.9594 2.493583 +139.9563 1.41371 +139.993 0.180186 +165.9719 0.589274 +167.9875 0.448424 +171.9644 0.269691 +181.9492 0.385235 +183.9825 0.986487 +199.9595 6.715737 +227.9909 0.922016 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024693999989722215 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9386 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +89.0243 37.738057 +131.0136 100 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.001024000027882721 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0867 +# NumPeaks = 141 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +56.9804 2.519143 +57.9756 2.786695 +58.9961 1.863822 +59.9914 0.152287 +60.9754 1.70031 +63.9626 0.180325 +65.0146 0.847917 +65.9986 1.140572 +66.035 0.352069 +67.0302 0.884379 +68.0142 2.546353 +70.9835 1.669436 +71.9913 2.653848 +72.0092 2.027309 +72.9992 0.722631 +73.0118 3.86434 +74.007 16.120693 +80.0506 1.355401 +81.9758 0.332905 +82.0299 0.180886 +83.9914 1.513669 +84.0092 0.764254 +84.9991 0.265176 +85.0295 0.956399 +86.0071 0.23539 +92.0506 2.136861 +93.0459 3.483589 +94.0664 0.212111 +96.0456 2.086113 +96.9994 0.44464 +99.9863 3.652162 +100.0227 2.623944 +100.0405 0.209033 +101.0397 0.34536 +102.0019 0.177992 +102.0351 2.797034 +104.0509 0.263403 +105.0459 3.447244 +106.0537 0.381738 +107.0615 42.242325 +108.0455 6.399367 +109.0772 26.320586 +110.0614 0.994776 +111.0201 0.975144 +112.0405 13.956454 +114.0384 2.719586 +115.0226 1.439173 +116.0507 6.120113 +117.0347 0.32347 +118.0301 0.431198 +118.0539 0.253717 +118.0663 0.770176 +119.0615 1.144344 +120.0458 0.299288 +121.0772 11.004849 +122.0486 2.147468 +122.0611 0.345477 +123.0565 4.45634 +124.0227 4.075614 +124.0404 5.545436 +125.0065 0.233315 +126.0196 0.219681 +126.0383 2.371908 +127.9815 0.252546 +128.0507 0.376376 +131.0617 0.183596 +132.0456 0.191961 +132.0569 0.771071 +133.0406 0.282199 +134.0487 0.344105 +134.0612 3.363012 +134.0722 0.3626 +135.0565 18.62355 +136.0405 0.377004 +137.072 2.718573 +139.0877 0.216603 +140.0355 0.332311 +140.0504 0.191275 +141.0253 0.394871 +141.0495 0.210597 +142.0332 18.932407 +143.0616 0.363194 +144.0457 0.288129 +145.0774 0.243763 +147.0564 1.024562 +151.0513 1.595509 +152.0177 2.078836 +155.0614 0.296594 +156.0695 2.899526 +157.0771 0.878315 +158.0281 3.413401 +158.0613 0.269568 +159.0565 1.597458 +161.0357 0.370973 +161.0721 0.762405 +162.0437 4.138132 +163.0515 0.355523 +164.0351 0.306172 +165.0669 1.056674 +166.0331 0.651498 +168.0567 1.060522 +169.0442 2.561435 +171.0563 1.408057 +172.0404 2.12705 +172.088 0.349191 +173.0482 12.123614 +173.0719 100 +175.0513 0.88197 +181.0646 3.038656 +183.0927 1.223942 +187.0513 2.011918 +189.0493 5.840984 +189.0671 7.406221 +190.0337 1.090116 +192.0489 0.441144 +197.1087 1.014098 +198.0929 0.236561 +199.0512 2.122842 +200.0592 9.804989 +201.0673 0.229526 +207.0602 2.341536 +207.0928 17.108066 +208.0884 1.450139 +213.0543 0.373641 +213.1031 0.281764 +214.062 0.21718 +215.0699 0.653372 +216.078 5.157382 +217.0209 0.215156 +222.1041 0.350069 +223.1118 0.320726 +224.1198 1.543297 +225.1034 1.676278 +229.0983 0.214804 +233.0391 19.042302 +240.1143 1.551661 +251.0827 1.898711 +252.0903 0.695605 +256.1094 1.8958 +268.1093 0.939627 +284.0789 0.212563 + +# SampleName = Benalaxyl +# InChI = InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 +# InChIKey = CJPQIRJHIZUAQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1751 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000011010000000000001011100001000011011000001101100001001110111000111111111111000000000000000000000000000 +63.023 0.134326 +65.0387 6.213861 +77.0386 0.299822 +78.0465 0.112759 +79.0543 2.833472 +91.0543 100 +93.07 0.245317 +95.0493 0.966645 +103.0543 1.712042 +104.0622 0.141838 +105.07 10.063371 +106.0652 15.18345 +106.0776 1.009422 +107.0731 1.447433 +107.0855 0.512752 +109.0649 0.10994 +116.0622 0.393531 +118.0652 3.913068 +119.0857 1.085554 +120.0809 6.66445 +121.0887 35.948242 +122.0964 0.94487 +123.0805 0.275273 +129.0699 0.292686 +131.073 0.124311 +131.0857 1.311294 +132.0809 1.572256 +133.0887 7.23637 +146.0967 0.77915 +148.1122 38.406572 +196.1123 0.343105 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004732000007834358 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.0134 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +57.032 0.130837 +57.0334 1.937476 +127.0183 7.173623 +161.9872 100 +200.0028 0.157349 +218.0135 86.894901 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.001024000027882721 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0867 +# NumPeaks = 122 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +55.0189 0.859167 +56.9804 3.178905 +57.9756 4.584855 +58.9961 3.599121 +59.9914 0.374519 +60.9753 2.103085 +63.9625 0.320237 +65.0146 2.016837 +65.9985 4.205937 +66.0349 1.053969 +67.0302 2.158535 +68.0142 6.091122 +70.9835 3.932552 +71.9913 4.346375 +72.0092 2.070957 +72.9992 0.99859 +73.0118 5.436743 +74.007 22.271832 +78.0351 0.28777 +80.0506 2.049153 +81.046 0.278973 +81.9757 0.952089 +82.0298 0.487588 +83.9913 2.55445 +84.9991 0.604075 +85.0116 0.367916 +85.0296 1.496234 +87.0274 1.532224 +92.0506 2.854259 +93.0459 5.297297 +96.0456 3.415204 +96.9992 0.561167 +97.9946 0.385112 +98.0069 0.428779 +99.9863 7.12884 +100.0227 2.251024 +100.0405 0.397012 +101.0069 0.316538 +101.0397 1.684363 +102.0019 0.221646 +102.035 3.257349 +104.0507 0.971466 +105.0459 3.762774 +106.0536 0.952812 +107.0615 61.625038 +108.0455 10.153985 +109.0772 25.342394 +110.061 0.523426 +111.02 0.920823 +112.0405 14.926153 +114.0383 3.820534 +115.0223 1.879235 +116.0507 10.469602 +117.0347 2.459767 +118.0299 0.40337 +118.0665 0.372991 +119.0251 0.422257 +119.0615 1.340094 +121.0772 8.936176 +122.0486 2.655584 +122.0614 1.237933 +123.0565 5.128977 +124.0227 4.489414 +124.0404 4.203581 +126.0383 2.154743 +127.9815 0.368243 +128.0507 0.395122 +131.0616 0.531838 +132.0569 0.547704 +133.0407 1.184304 +134.0611 3.000775 +134.0722 0.297791 +135.0565 20.798895 +136.0401 0.335321 +137.0721 2.647978 +140.0179 0.262699 +140.0504 0.525141 +141.0255 1.119335 +142.0332 16.355073 +143.0612 1.006173 +144.0453 0.322232 +146.0613 0.463007 +147.0565 0.540996 +149.043 0.479398 +151.0515 0.549092 +152.0176 1.747162 +155.0616 1.399626 +156.0694 5.731559 +157.077 1.078422 +158.028 2.170913 +158.061 0.982374 +159.0562 0.540541 +161.036 0.317052 +162.0435 3.137735 +168.0567 0.544741 +169.0443 1.018224 +171.0563 2.297176 +172.0404 2.168323 +173.0482 12.520715 +173.0719 100 +181.0647 2.172452 +182.0974 0.258499 +183.0926 0.490003 +187.0514 2.101184 +189.0492 2.66053 +189.0669 4.124916 +190.0332 1.274763 +191.0614 0.471979 +197.1091 0.304207 +199.0513 2.587722 +200.0592 8.425501 +207.0928 22.107747 +208.0879 1.838543 +213.103 0.405726 +216.0778 2.198141 +223.1119 0.31795 +224.1199 0.297499 +225.103 0.255268 +229.0985 0.268205 +233.0391 8.92997 +240.1142 0.360205 +251.0829 1.413556 + +# SampleName = Fosthiazate +# InChI = InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 +# InChIKey = DUFVKSUJRWYZQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04806599991979965 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0538 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000001000000000010000000000000000000100000001000001010000110000101000101000100111101101101110101110100000111001010011111001111111110011000000000000000000000000000 +57.0698 0.369049 +61.0106 0.444424 +76.0215 0.244463 +104.0164 100 +114.9611 0.520945 +119.9935 1.145063 +122.0266 0.120796 +139.9564 0.571029 +153.0133 0.135532 +165.9719 0.138978 +167.9877 0.895094 +181.9488 0.171187 +183.9826 0.285246 +199.9596 18.035731 +209.9804 0.323395 +227.9909 23.61058 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0032160000387193577 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1482 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +56.0495 0.287953 +58.0652 13.288146 +65.0386 0.115528 +67.0542 0.961342 +69.0699 0.522314 +70.0651 0.604678 +82.0652 0.492988 +84.0807 19.889207 +95.0491 0.132836 +97.0884 0.222573 +98.0964 12.626679 +108.0444 0.134472 +110.0964 1.475055 +112.112 100 +127.123 0.104742 +134.036 0.371518 +138.9848 0.126044 +174.0217 0.115652 +184.0174 0.489787 +199.0061 0.120824 +214.0168 54.655197 +231.0434 0.269338 +297.0901 0.123848 +342.1483 1.966312 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008051999998315296 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.9954 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +57.9746 0.330503 +58.9824 4.953164 +59.9903 5.914684 +63.9852 3.289963 +68.0243 0.126453 +71.9903 0.400624 +72.9855 52.54105 +75.0011 0.666306 +79.98 1.499007 +99.9964 13.746269 +101.004 0.304393 +102.012 1.182217 +149.0234 1.215883 +163.9565 0.374924 +180.9849 24.697569 +181.9688 100 +199.9794 0.605542 + +# SampleName = Ametryn +# InChI = InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = RQVYBGPQFYCBGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042543999995814374 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1277 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +68.0243 74.354386 +70.0401 0.223139 +71.0604 57.538338 +74.0059 20.725542 +85.0509 11.876766 +85.0761 1.845797 +91.0325 70.167805 +96.0557 100 +99.0012 0.196634 +102.0372 3.114336 +110.0462 8.654534 +110.0714 0.759854 +113.0822 9.763621 +116.0277 55.77566 +138.0775 30.260022 +140.0931 0.337536 +144.0591 24.355255 +158.0496 23.502352 +169.0544 0.201136 +171.0573 0.740569 +180.1245 0.368387 +184.0653 0.373331 +186.0809 88.835263 +228.1279 3.336244 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008664000063163257 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.9892 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +65.9985 0.221677 +69.0346 5.475269 +79.0191 0.184312 +95.0139 0.450951 +97.0295 4.431674 +107.0139 0.731692 +110.0164 0.169627 +125.0245 1.871767 +134.0163 1.096774 +137.0119 1.561674 +139.0001 0.263682 +154.0224 0.920683 +154.9707 0.849203 +158.0172 0.152016 +159.0063 4.341888 +172.9808 0.496268 +174.0288 0.447358 +174.9767 20.935155 +182.0174 1.949025 +194.983 100 +202.0238 1.879224 +222.0298 6.935615 +284.9937 0.173565 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.001024000027882721 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0867 +# NumPeaks = 146 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +56.9805 0.865677 +57.9757 1.15254 +58.9961 1.533894 +60.9754 0.31566 +65.0145 0.186445 +68.0142 0.217875 +70.9835 0.409884 +71.9913 1.547848 +72.0091 2.239855 +73.0118 4.001234 +74.007 8.194719 +80.0505 0.810958 +83.9914 0.876474 +84.0091 0.732416 +85.0119 0.341946 +85.0295 1.432458 +92.0505 1.342878 +93.0458 1.265225 +94.0663 0.230077 +96.0455 1.395554 +96.9992 0.785432 +99.9862 1.558726 +100.0227 3.183735 +100.0404 0.722686 +102.002 0.923618 +102.035 2.471119 +102.0384 0.75804 +104.0507 0.279603 +105.0457 1.764835 +107.0615 28.999465 +108.0456 2.112417 +109.0772 35.119899 +110.0613 1.560244 +111.0201 0.246906 +112.0227 2.52008 +112.0405 16.3948 +114.0383 0.992582 +115.0222 0.360624 +116.0507 3.164281 +117.0347 0.692492 +118.03 0.210389 +118.0538 0.373189 +118.0663 0.299356 +119.0615 1.477681 +120.0455 0.281162 +121.0772 11.970697 +122.0486 1.452607 +122.0609 0.206497 +123.0565 3.586415 +124.0226 3.606539 +124.0404 7.690061 +126.0197 1.225469 +126.0383 4.250764 +127.9816 0.234421 +128.0176 0.207902 +128.0508 0.290069 +129.0018 0.227549 +132.0456 0.26464 +132.0567 0.280185 +133.041 0.28583 +134.0485 0.204881 +134.0612 3.217926 +135.0565 22.063406 +136.0403 0.410748 +137.072 5.223045 +139.0877 0.930159 +140.0176 0.424904 +140.0354 1.310754 +141.0494 0.356045 +142.0331 26.378797 +145.0771 0.211923 +146.0611 0.721539 +147.0564 3.153387 +149.072 0.378721 +151.0512 5.91984 +152.0175 2.722321 +156.0126 0.92235 +156.0693 0.727547 +157.0769 0.767738 +158.0282 6.916412 +159.0564 2.090177 +161.0358 0.34952 +161.0718 0.206472 +162.0436 8.743977 +163.0512 1.645642 +164.0353 1.005697 +165.0669 9.869028 +166.0331 2.969292 +167.0287 0.294454 +168.057 0.266876 +169.0441 9.025566 +171.0565 2.247115 +172.0403 1.189421 +172.088 0.849696 +173.0481 7.32028 +173.0719 100 +175.0513 2.301002 +181.0646 4.930214 +182.0977 0.388807 +183.0927 1.701693 +187.0514 4.148182 +189.0494 9.72443 +189.067 31.988945 +190.0332 0.425728 +192.0491 0.44414 +196.0073 0.8986 +196.0313 0.409335 +197.1087 2.284908 +198.0924 0.731052 +199.0513 1.116548 +200.0591 4.871457 +201.0669 3.352293 +205.0441 1.105679 +207.0598 22.393997 +207.0927 13.156572 +208.0876 1.628182 +212.1194 1.311109 +213.0336 0.747089 +213.0547 0.202079 +213.1037 1.511727 +214.062 0.212682 +215.07 0.810554 +216.0777 23.494233 +217.0203 0.374062 +219.0773 0.798352 +222.1037 0.966071 +223.1116 0.199519 +224.1193 23.824509 +225.1034 6.888964 +229.0983 0.729146 +231.1137 0.225385 +233.039 56.943012 +240.1143 12.343208 +241.0984 1.770366 +251.0825 1.657246 +252.0904 6.104186 +256.1091 13.084757 +258.1067 0.831066 +259.0916 0.279369 +268.1093 20.278956 +269.0928 0.249603 +274.1024 0.444156 +275.0861 10.694594 +284.081 0.870482 +302.0967 0.808624 +312.0984 0.377526 + +# SampleName = Bisoprolol +# InChI = InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +# InChIKey = VHYCDWMUTMEGQY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015528000005815557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.2326 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001000010100100010001100110010100010001101011000001111011011111111011111111111000000000000000000000000000 +53.0023 1.533783 +56.0496 63.730775 +58.0652 12.25229 +63.0229 6.331525 +65.0386 4.592545 +72.0807 20.893435 +73.0284 0.591819 +74.06 100 +79.0542 19.291849 +81.0697 0.727127 +84.0808 4.120896 +89.0386 61.682195 +91.0542 48.445274 +93.0699 0.517981 +95.0491 10.844523 +98.0964 3.976981 +100.1121 3.225012 +103.0542 3.567237 +105.0447 1.965636 +105.0699 18.480488 +107.0492 86.359061 +115.0542 4.501626 +116.107 12.128354 +117.07 3.049093 +119.0491 7.939448 +119.0855 0.537912 +121.0648 10.015776 +133.0649 10.375998 +134.0602 1.654596 +137.0598 3.548589 +145.0648 5.323123 +147.0805 1.752589 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024693999989722215 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9386 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +89.0244 9.761747 +131.0136 100 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024693999989722215 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9386 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +89.0244 24.007009 +131.0136 100 +160.9767 29.392999 + +# SampleName = Famoxadone +# InChI = InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 +# InChIKey = PCCSBWNGDMYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1339 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001001001001000000010000010010111100000000100010110001001111111100000101110010111110101110101111111111000000000000000000000000000 +65.0386 88.568354 +66.0464 2.098844 +72.0444 2.387671 +77.0385 2.149329 +80.0495 2.905274 +89.0386 16.228511 +91.0543 3.385678 +92.0494 99.51933 +93.0572 100 +95.049 20.366149 +102.0463 12.090607 +105.0447 2.638501 +107.0604 32.216554 +111.044 8.960808 +117.0334 3.169124 +117.0572 3.639166 +119.0492 3.954032 +128.0495 5.773349 +141.0699 3.773881 +146.0602 21.596918 +152.0621 13.891325 +165.0697 14.017803 +166.0779 2.603693 +167.0725 2.957088 +167.0852 3.754218 +168.0803 3.183473 +192.0806 3.476285 +193.0884 8.881892 +195.0805 33.941012 +210.1151 3.087551 +224.0705 3.829148 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004732000007834358 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.0134 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +57.0336 2.210607 +65.0386 0.181723 +92.0495 0.591233 +98.9997 0.2093 +100.0075 0.589222 +126.0106 0.314257 +127.0184 100 +161.9872 3.979151 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1013 +# NumPeaks = 69 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +53.0023 0.37365 +57.9872 0.184157 +58.995 5.136741 +59.9665 0.300627 +65.0386 1.610967 +66.0464 2.536952 +68.0495 76.164183 +69.0334 0.760394 +69.0447 0.385227 +70.0287 0.508648 +70.0651 1.565194 +72.9981 3.186153 +74.0059 5.093433 +77.0384 0.390163 +79.0542 65.657331 +80.0494 1.049088 +82.0651 1.340663 +85.0107 2.190238 +86.0059 16.265326 +89.0386 1.258281 +90.0464 6.468498 +91.0542 42.273534 +95.0491 4.044529 +95.0604 0.373652 +97.0106 0.302015 +97.0284 0.332439 +99.0263 0.216716 +99.9852 0.352869 +103.0543 5.628003 +104.0493 0.976807 +105.0336 0.379293 +105.0446 1.289805 +106.0651 100 +107.0491 0.209999 +107.0603 0.26526 +108.0445 0.339433 +108.0569 0.209604 +109.0761 0.669422 +112.0215 3.535524 +114.0008 13.199889 +115.0542 1.250161 +116.0493 0.33198 +116.0529 0.199355 +117.0573 16.253067 +118.0413 11.8759 +118.0651 35.051606 +119.0491 2.568924 +121.0106 5.360098 +123.0263 5.499351 +126.0372 0.24693 +128.0495 3.314321 +130.0652 3.82218 +131.0493 0.199701 +131.0729 0.419445 +132.0448 0.178964 +135.0262 0.848487 +137.042 1.126409 +146.0601 8.646572 +147.0264 3.770883 +150.037 0.717636 +158.0271 10.180005 +159.0676 0.234332 +162.0371 2.08252 +164.0527 0.207285 +167.073 0.40308 +173.0296 1.321193 +174.0373 1.418217 +174.0552 0.371161 +180.0805 0.274548 + +# SampleName = Fosthiazate +# InChI = InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 +# InChIKey = DUFVKSUJRWYZQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04806599991979965 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0538 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000001000000000010000000000000000000100000001000001010000110000101000101000100111101101101110101110100000111001010011111001111111110011000000000000000000000000000 +57.0699 0.380603 +61.0106 1.883949 +76.0215 1.224195 +104.0164 100 +109.9998 0.100817 +114.9611 1.402369 +119.9934 1.460353 +121.9822 0.631364 +122.0267 0.113879 +124.0155 0.255541 +137.9593 4.774495 +138.9434 0.149981 +139.9563 1.750072 +139.9928 0.41837 +165.9719 0.743489 +167.9876 0.144011 +171.9647 0.595481 +181.949 0.421135 +183.9824 1.176119 +199.9596 3.192432 +227.991 0.139189 + +# SampleName = Fosthiazate +# InChI = InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 +# InChIKey = DUFVKSUJRWYZQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04806599991979965 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0538 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000001000000000010000000000000000000100000001000001010000110000101000101000100111101101101110101110100000111001010011111001111111110011000000000000000000000000000 +57.0698 0.292132 +58.9949 0.23558 +61.0106 3.120295 +74.0058 0.364451 +76.0214 2.694022 +87.9945 0.157288 +94.9172 0.220471 +98.0001 0.345869 +104.0163 100 +106.005 0.239353 +109.9999 0.165609 +114.9611 2.638706 +119.9934 1.24505 +120.9327 0.294881 +121.9822 1.010474 +124.0156 0.773065 +137.9593 6.038493 +138.9434 0.323629 +139.9563 1.512579 +139.9927 0.934809 +165.9719 0.604048 +171.9646 1.010682 +181.949 0.246043 +183.9826 0.961082 +199.9595 0.869594 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004732000007834358 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.0134 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +57.0336 3.398007 +65.0386 0.176072 +92.0494 0.173538 +98.9998 0.179331 +100.0075 0.194907 +126.0109 0.304317 +127.0184 100 +161.9873 18.42656 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0487839999436801 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1337 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +61.9706 10.441452 +63.9624 6.5673 +77.9655 1.602624 +78.9732 1.236343 +79.9811 67.978517 +92.0506 6.07773 +93.0346 0.444036 +93.9605 0.627593 +107.0377 0.208222 +107.0502 0.342439 +120.0455 1.327234 +122.0612 1.116947 +139.9937 0.654085 +156.0125 100 +163.0514 0.449494 +172.0077 0.227513 +184.0072 0.374235 +186.0232 0.245051 +261.1482 4.374848 + +# SampleName = Mexiletine +# InChI = InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 +# InChIKey = VLPIATFUUWWMKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1383 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000000010001101110100000010001100000000001001011000111111011110111111000000000000000000000000000 +53.0023 0.37545 +58.0652 100 +77.0384 0.259183 +79.0542 1.141052 +91.0541 0.332263 +93.0698 0.458289 +95.0492 0.471977 +103.0542 0.514769 +105.0699 16.463975 +107.0855 1.581713 +121.0648 13.837104 +122.0727 0.207239 +123.0804 4.869707 +133.076 1.320576 +135.0804 3.907993 +135.1168 0.460965 +145.1012 0.258238 +163.1117 3.068617 +180.1383 0.815081 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.153 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +65.0386 1.182991 +66.0464 0.122264 +67.0542 0.314593 +72.0807 1.937971 +74.0963 2.484428 +77.0385 0.115761 +78.0463 2.613581 +78.9848 1.329452 +79.0541 0.741717 +81.0335 0.288045 +86.0964 0.335439 +91.0542 0.701719 +93.0336 0.102064 +94.0413 0.777238 +95.0491 0.654838 +99.0263 0.289422 +100.112 3.40285 +104.0495 1.345481 +105.0335 0.980422 +105.0572 3.450846 +106.0412 1.494146 +106.065 0.37883 +107.0127 0.413751 +107.0491 1.637029 +108.0205 0.30093 +109.0105 0.979288 +109.0284 0.170396 +110.0183 0.142777 +121.0646 0.358069 +122.0235 0.49679 +122.036 0.910419 +123.0076 1.609159 +123.0439 0.799168 +124.0516 0.515564 +132.0443 1.374378 +133.0521 24.219963 +134.0361 12.224732 +134.0599 5.424803 +136.0395 0.133074 +137.0234 0.39797 +148.0392 0.167322 +148.0755 0.671099 +150.0311 0.441293 +153.0003 0.134168 +154.0081 0.181742 +154.9795 0.343542 +162.0548 5.437538 +165.042 1.719797 +166.0259 7.882559 +170.003 0.310885 +173.0264 1.093636 +177.0783 22.394514 +178.0497 4.305602 +180.0654 0.614079 +181.9903 0.343382 +183.0223 3.29147 +185.0266 4.711815 +197.0138 0.312854 +209.0682 12.229698 +212.0375 30.321904 +213.0214 100 +216.0086 0.426194 +226.0167 3.883354 +230.048 2.189005 +241.0401 5.715865 +256.0636 18.575684 + +# SampleName = Xylometazoline +# InChI = InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) +# InChIKey = HUCJFAOMUPXHDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02476799997452872 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.2012 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000011011100110000001100001000100010000001100010111110000011000000011001101001111101011010111101000000000000000000000000000 +115.0544 0.139738 +145.1008 0.120987 +189.1387 0.184343 +245.2012 100 + +# SampleName = Mexiletine +# InChI = InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 +# InChIKey = VLPIATFUUWWMKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1383 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000000010001101110100000010001100000000001001011000111111011110111111000000000000000000000000000 +53.0023 1.633069 +53.0387 0.15002 +53.9975 0.133342 +58.0652 100 +65.0385 0.107589 +67.9892 0.186411 +77.0386 1.428368 +79.0542 15.144208 +91.0542 4.440545 +93.0699 2.685483 +95.0491 7.340521 +103.0542 8.883576 +105.0699 46.539053 +107.049 0.172143 +107.0855 1.81646 +109.0648 0.307599 +119.0856 0.31548 +121.0648 16.471681 +122.0725 0.473535 +123.0803 2.132571 +130.0781 0.232137 +133.0762 0.418385 +135.0805 3.378572 +148.0877 0.108059 +163.1119 0.144023 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.153 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +72.0807 0.826857 +74.0964 3.401133 +76.0305 0.14607 +78.0464 0.416572 +78.9848 0.166455 +100.112 4.745655 +104.0495 0.382538 +105.0572 0.549507 +106.0412 0.174237 +107.0491 0.146572 +123.0074 0.28786 +132.0443 0.58801 +133.0522 8.251579 +134.036 2.276523 +134.06 3.037084 +148.0757 0.326 +162.0548 0.895266 +165.0422 0.116135 +166.0259 0.971713 +177.0783 11.632404 +178.0496 0.731991 +180.0658 0.389347 +183.022 0.605851 +185.0266 1.97585 +197.0136 0.101908 +209.0683 5.654849 +212.0376 44.632558 +213.0214 88.05413 +226.0167 2.177294 +230.0481 3.22523 +241.0401 6.355655 +256.0637 100 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0032160000387193577 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1482 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +55.0543 1.39 +56.0495 4.474843 +58.0652 27.951316 +63.9852 0.424072 +65.0386 17.811737 +67.0542 7.043384 +68.0494 1.422364 +69.0699 1.907739 +70.0651 7.31273 +71.0729 0.841047 +75.0229 9.493974 +76.0308 1.279515 +77.0386 2.497163 +78.0464 6.216387 +79.0416 2.74652 +79.0542 1.366661 +80.0495 1.259118 +81.0335 0.885909 +82.0651 5.83895 +82.995 1.031588 +83.073 0.446441 +84.0808 100 +92.0494 3.140456 +94.0651 1.471131 +95.0491 5.696902 +96.0808 0.889058 +97.0885 0.783098 +98.0964 36.61621 +105.0335 1.456183 +106.0412 1.367383 +107.0128 2.320217 +107.0365 7.078348 +107.0492 2.144465 +108.0205 1.048935 +108.0444 11.596384 +109.0284 7.821401 +110.0058 0.323645 +110.0964 5.887594 +112.1121 87.436957 +120.0443 0.443903 +122.06 0.833218 +123.0076 1.209363 +124.0519 0.325099 +133.0284 3.533425 +134.0362 8.356949 +138.9849 7.156237 +151.039 6.064772 +154.9797 2.553665 +156.9953 0.286767 +166.0261 6.667667 +170.9984 4.198549 +174.0221 2.933759 +184.0175 8.177362 +186.0219 0.26033 +214.0168 73.012755 +217.004 4.323733 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008051999998315296 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.9954 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +57.9747 1.562554 +58.9824 17.753678 +59.9903 11.335958 +63.9852 8.701937 +68.0243 0.527789 +71.9902 0.160035 +72.9855 100 +75.0011 1.200703 +79.9801 3.553227 +84.9856 0.140578 +99.9964 17.287688 +102.0121 1.716534 +149.0234 0.955188 +180.9849 6.943654 +181.9688 57.882186 +199.9797 0.13501 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02400400001079106 +# MSLevel = MS2 +# IonizedPrecursorMass = 705.397 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +100.1121 0.264381 +101.0961 1.347273 +102.0549 0.233671 +103.0543 0.703434 +105.0699 0.520074 +112.0757 2.605033 +113.0384 0.234786 +115.0542 2.873268 +116.0491 0.105796 +117.0573 1.476481 +117.0698 0.581804 +120.0807 3.467888 +128.0619 0.695608 +129.07 1.45472 +139.0542 3.107181 +140.0494 0.759834 +140.0621 1.316109 +141.0576 0.466387 +141.0698 4.849983 +142.0653 0.443625 +144.1019 4.777223 +146.0964 0.239488 +153.0572 1.154263 +166.0653 5.812766 +167.0731 76.281634 +168.0807 100 +169.0645 0.116121 +169.0884 1.497817 +170.0962 0.939268 +183.0918 0.103939 +184.0756 0.232629 + +# SampleName = Ametryn +# InChI = InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = RQVYBGPQFYCBGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042543999995814374 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1277 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +68.0243 0.125524 +71.0603 0.109923 +91.0325 0.119596 +96.0555 0.200497 +138.1026 0.190691 +186.0809 7.840599 +213.1035 0.241267 +228.1279 100 + +# SampleName = Ticlopidine +# InChI = InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 +# InChIKey = PHWBOXQYWZNQIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02412800000684001 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0608 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100000001010110101010001100000101110010011000010011000001101101001011010011101000000000000000000000000000 +63.0228 0.181609 +89.0384 0.374776 +90.0464 0.118703 +98.9995 0.127172 +111.0262 0.244788 +125.0153 100 +138.0375 0.195617 +154.0418 23.538287 +235.0343 0.206341 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008051999998315296 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.9954 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +58.9823 0.253222 +71.9902 0.40592 +72.9852 0.492336 +79.9799 0.251077 +99.9962 0.354089 +101.0039 0.189501 +142.007 0.326175 +149.0233 0.506811 +163.9574 0.327181 +180.9847 100 +181.9685 12.808123 +205.9689 0.340669 +222.9954 32.747538 + +# SampleName = Ametryn +# InChI = InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = RQVYBGPQFYCBGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042543999995814374 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1277 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +68.0243 9.726877 +71.0603 12.80249 +74.0058 2.761007 +85.0509 1.928479 +85.0761 1.220879 +91.0324 22.691276 +96.0556 28.564633 +102.0373 1.202066 +110.0462 1.212753 +110.0713 0.490655 +113.0822 3.190337 +116.0277 13.628737 +138.0775 11.548081 +138.1026 2.828657 +140.0934 0.136724 +144.0591 9.147289 +158.0496 9.773972 +171.0572 0.376001 +180.1244 0.876847 +184.0653 0.292657 +186.0809 100 +228.1279 13.949401 + +# SampleName = Acetazolamide +# InChI = InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) +# InChIKey = BZKPWHYZMXOIDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04394799998408416 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9809 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001100100111100110101000100011111011000100010111100001000100010100001011110101000110101110100100010100100001111111011000000000000000000000000000 +57.9757 33.342699 +61.9706 5.631852 +63.9624 1.667791 +66.0097 0.123062 +72.9866 2.265354 +77.9655 1.118589 +79.9812 26.295733 +83.0251 100 +97.9819 0.2571 +115.0085 0.59067 +115.9926 0.851409 +126.031 0.10413 +142.008 0.955633 +220.9809 2.05084 + +# SampleName = Alanycarb +# InChI = InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- +# InChIKey = GMAUQNJOSOMMHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024280000047838257 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1359 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000011000000001000000000000010000000000100000000100010000011101000010100001110100101000101111101001110011101011101000101011101011111001111111111111000000000000000000000000000 +65.0056 0.183237 +73.0282 1.078658 +88.0215 0.52329 +91.0542 19.123092 +94.962 0.149452 +101.0597 3.090309 +106.0321 0.242061 +106.0651 0.370874 +107.9937 0.394897 +115.0542 0.165488 +116.0706 1.003028 +117.0699 0.299565 +123.0262 3.09926 +135.9886 1.003529 +136.0209 0.132768 +138.0372 19.873625 +145.1012 0.211703 +150.0373 11.661116 +164.0527 0.393119 +189.0912 0.804017 +192.0477 4.853429 +206.1176 4.594613 +208.1332 6.01661 +209.063 0.332222 +210.0584 0.392611 +238.0896 100 + +# SampleName = Ametryn +# InChI = InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = RQVYBGPQFYCBGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042543999995814374 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1277 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +68.0243 100 +70.0399 0.250688 +71.0604 39.689367 +74.0059 26.208446 +85.0509 9.472251 +85.0761 0.541022 +91.0325 32.605756 +96.0557 53.797868 +99.0011 0.234812 +102.0373 1.307684 +110.0462 7.327891 +113.0822 4.260295 +116.0277 35.267153 +138.0775 10.55735 +140.0933 0.131494 +144.0591 8.069695 +158.0496 6.863429 +171.0573 0.147915 +184.0654 0.117761 +186.0809 12.859799 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1013 +# NumPeaks = 40 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +68.0493 0.897019 +70.0651 0.326486 +79.0542 0.148919 +91.0542 0.308285 +106.0651 25.054486 +112.0213 0.104669 +114.0007 0.579283 +114.0549 0.406778 +118.065 0.416919 +126.0374 0.118496 +126.055 0.139627 +133.076 0.110849 +140.0342 1.41317 +146.0601 0.371591 +158.0271 100 +160.0427 1.829136 +161.071 1.436749 +162.0372 0.207103 +164.0528 0.44326 +174.055 59.910729 +178.0323 0.695633 +185.0377 0.632679 +186.0459 1.767998 +190.0321 0.328491 +190.0975 0.491384 +191.0399 0.549966 +191.0815 5.066445 +192.0478 12.221415 +207.0588 1.232392 +218.0267 0.528523 +231.0949 0.105219 +242.0636 0.980782 +242.1288 0.308623 +257.0744 0.252078 +257.0919 0.442065 +259.0901 0.884773 +286.0534 0.96105 +286.1186 0.892529 +303.0798 1.680396 +320.1067 1.458617 + +# SampleName = Trospium +# InChI = InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 +# InChIKey = OYYDSUSKLWTMMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 392.222 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000001000000000000000000100000000000000001000001000000000010110000000001110100001000001100000100111011111001000011100011111101011111111011111000000000000000000000000000 +93.0695 0.220232 +164.1428 19.711467 +165.1506 0.169434 +182.1533 10.550116 +392.2207 100 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02400400001079106 +# MSLevel = MS2 +# IonizedPrecursorMass = 705.397 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +101.0961 0.541798 +102.0463 0.110413 +103.0542 0.692505 +112.0757 1.067585 +113.0385 0.318107 +115.0542 4.895368 +116.0494 0.21765 +117.0572 2.852835 +117.0699 0.30933 +120.0807 1.844282 +128.062 0.688308 +129.0699 0.829784 +130.0651 0.111437 +139.0542 5.491776 +140.0495 1.303148 +140.062 2.560947 +141.0576 0.863658 +141.0698 5.635944 +142.0654 0.639201 +144.102 0.848383 +145.0649 0.132259 +153.0573 1.609693 +166.0654 10.586474 +167.073 100 +168.0806 45.416855 +169.0645 0.214326 +169.0884 0.700597 +170.0596 0.124102 +170.0961 0.380833 +184.0755 0.451626 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011276000009274867 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.1639 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +58.9961 0.757204 +60.9753 0.199339 +65.0397 0.193025 +65.9985 6.209151 +67.0189 0.344639 +68.0142 0.504229 +69.0346 4.49562 +78.035 0.248252 +80.0268 0.278605 +82.0298 2.056054 +85.0118 0.177076 +92.0507 0.534374 +94.0299 0.551174 +95.0139 4.762341 +101.0431 2.009904 +106.0663 0.292825 +107.0378 0.207946 +107.0503 0.28628 +108.0217 2.802072 +108.0454 0.191655 +109.0296 1.898895 +110.0613 0.33901 +118.03 0.234946 +120.0091 5.717842 +120.0455 0.429491 +121.017 0.162741 +121.0659 0.830171 +131.0374 0.336381 +132.0455 0.286224 +133.0659 0.165772 +134.0248 20.208499 +135.0325 1.849395 +135.0453 0.168223 +136.0402 0.60146 +138.0382 0.212491 +140.054 4.776468 +146.0246 0.103541 +147.0325 0.188279 +148.0764 0.39686 +149.0606 0.169876 +150.0196 0.538241 +158.0611 0.56291 +160.0404 0.535423 +160.0769 0.259928 +162.056 1.073716 +163.0765 0.186418 +166.0334 0.372566 +167.0224 0.97203 +167.0535 1.868198 +168.0489 0.103149 +169.0692 0.778841 +174.056 0.209269 +176.0717 0.508228 +178.0873 0.149108 +192.049 11.518158 +194.0644 8.613104 +202.0873 0.329333 +209.064 0.208582 +236.075 100 +237.0948 0.246458 +249.0833 0.21504 +264.1059 0.123065 +278.1224 0.168241 +280.1379 0.170662 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03933599998617865 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0038 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +67.0179 0.38776 +68.9972 0.542023 +76.0183 0.52993 +78.034 2.292894 +80.0133 0.376461 +104.0132 4.23412 +122.0236 0.417921 +164.9909 0.338502 +178.9871 7.508949 +203.0135 0.665004 +206.9933 5.415514 +209.0447 0.639652 +217.0026 1.805778 +220.9815 6.685806 +222.9769 100 +224.0075 0.746618 +229.9998 0.611171 +237.0401 2.884362 +252.0027 2.510376 +264.0269 0.438465 +272.0085 2.498376 +272.9926 0.664117 +279.9974 8.681333 +300.0035 76.978613 +343.9934 41.332418 + +# SampleName = Bromofenoxim +# InChI = InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+ +# InChIKey = XTFNPKDYCLFGPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01685600000200793 +# MSLevel = MS2 +# IonizedPrecursorMass = 457.8629 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000100000000010000001000000110000001010000001010000110000001000010000010000010010111100100111100110111110101010001111011111000000000000000000000000000 +64.0194 0.470889 +65.9985 0.367982 +67.0189 2.413111 +68.9983 1.821329 +69.0346 1.548764 +78.9189 100 +95.0139 16.955598 +97.0296 0.741711 +109.017 1.233775 +120.0091 0.668693 +123.0089 14.090288 +125.0119 5.123856 +137.0113 0.279389 +153.0068 5.391749 +183.0046 6.362378 + +# SampleName = Trospium +# InChI = InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 +# InChIKey = OYYDSUSKLWTMMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 392.222 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000001000000000000000000100000000000000001000001000000000010110000000001110100001000001100000100111011111001000011100011111101011111111011111000000000000000000000000000 +84.0805 0.360377 +91.0538 0.98826 +93.0695 5.362827 +95.0487 0.278964 +95.0852 2.116669 +96.0804 0.259844 +97.0882 0.644435 +105.033 0.106696 +110.096 0.320122 +122.0958 0.652827 +123.1038 0.950976 +136.1118 0.567176 +138.1272 0.420068 +164.1429 100 +165.1506 1.214493 +182.1534 86.685195 +183.08 0.45661 +392.2208 30.62061 + +# SampleName = Trospium +# InChI = InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 +# InChIKey = OYYDSUSKLWTMMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 392.222 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000100000000001000000000000000000100000000000000001000001000000000010110000000001110100001000001100000100111011111001000011100011111101011111111011111000000000000000000000000000 +65.0384 1.123009 +77.0383 1.095191 +79.0539 0.544887 +81.0571 0.757129 +81.0696 0.715902 +82.0649 1.024911 +83.0727 0.123563 +83.0853 0.523019 +84.0805 2.502514 +91.0539 19.884122 +93.0695 29.268584 +94.0648 0.913868 +95.0488 11.309625 +95.0852 11.680749 +96.0804 5.829484 +97.0883 16.919523 +98.0961 12.115968 +100.0753 0.584838 +105.0331 4.042447 +105.0444 2.67797 +108.0804 3.441096 +109.0882 0.45963 +110.0961 4.133137 +111.0801 0.954837 +120.0804 1.721985 +121.0882 0.198401 +122.0959 6.396034 +123.1038 2.295129 +124.1118 0.524697 +134.096 0.932544 +135.1037 0.607011 +136.1117 3.234285 +137.1192 0.106549 +138.1272 21.150209 +150.127 0.878022 +162.1274 0.158832 +164.1429 29.824934 +182.1534 100 +183.0795 0.106391 + +# SampleName = Bromofenoxim +# InChI = InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+ +# InChIKey = XTFNPKDYCLFGPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01685600000200793 +# MSLevel = MS2 +# IonizedPrecursorMass = 457.8629 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000100000000010000001000000110000001010000001010000110000001000010000010000010010111100100111100110111110101010001111011111000000000000000000000000000 +78.9189 43.825064 +95.014 0.758295 +109.0167 0.17833 +123.0088 2.840017 +125.012 0.177965 +153.0068 5.229234 +183.0047 100 +273.8511 17.85515 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0717 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +143.0501 89.394348 +182.0614 0.256184 +200.0717 100 + +# SampleName = Bromofenoxim +# InChI = InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+ +# InChIKey = XTFNPKDYCLFGPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01685600000200793 +# MSLevel = MS2 +# IonizedPrecursorMass = 457.8629 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000100000000010000001000000110000001010000001010000110000001000010000010000010010111100100111100110111110101010001111011111000000000000000000000000000 +65.9987 0.352444 +67.0189 2.906055 +68.9982 1.735729 +69.0345 0.873194 +78.9189 100 +95.0139 18.266666 +97.0295 0.710547 +109.017 0.463683 +123.0088 24.82108 +125.0119 4.75346 +153.0068 13.692389 +183.0047 20.706231 + +# SampleName = Alanycarb +# InChI = InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- +# InChIKey = GMAUQNJOSOMMHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024280000047838257 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1359 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000011000000001000000000000010000000000100000000100010000011101000010100001110100101000101111101001110011101011101000101011101011111001111111111111000000000000000000000000000 +55.0179 0.191781 +59.9902 0.669905 +62.006 0.158167 +65.0057 0.103367 +65.0386 0.660144 +73.0284 15.243519 +74.0601 0.10333 +78.9671 0.417304 +88.0216 1.548395 +91.0542 100 +94.962 1.124374 +101.0597 21.555786 +102.0009 0.303495 +104.0495 0.403265 +106.0322 0.87176 +106.0652 0.957187 +107.9937 1.133447 +109.0105 0.139737 +111.0262 0.403694 +115.0542 0.4601 +116.0706 2.129672 +117.0698 0.95781 +118.0648 0.392335 +120.0809 1.150273 +121.0104 0.196135 +122.0181 0.145413 +123.0262 29.734355 +130.0652 0.139904 +135.0261 0.381422 +135.0805 0.107375 +135.9886 0.571611 +136.0218 0.369442 +137.029 0.119161 +137.0421 0.497582 +138.0372 69.339195 +145.1014 0.363946 +147.0264 0.151939 +149.0421 0.213681 +150.0373 61.054957 +159.0679 0.757162 +160.0758 0.350402 +163.0209 0.126371 +164.0529 4.488378 +189.0915 0.185029 +192.0478 12.247911 +206.1177 2.669954 +208.1333 2.346469 +209.0632 0.587676 +210.0587 0.205201 +238.0897 16.207859 + +# SampleName = Alanycarb +# InChI = InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- +# InChIKey = GMAUQNJOSOMMHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024280000047838257 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1359 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000011000000001000000000000010000000000100000000100010000011101000010100001110100101000101111101001110011101011101000101011101011111001111111111111000000000000000000000000000 +59.9903 7.743423 +62.0059 0.695149 +63.0229 0.271184 +65.0386 4.322243 +73.0284 22.425702 +74.0059 0.247525 +77.0384 0.114465 +78.0466 0.122655 +78.967 0.518684 +79.0543 0.649392 +88.0216 0.651258 +88.0395 0.124385 +91.0542 100 +94.962 0.372686 +95.0491 1.313135 +101.0597 0.618418 +104.0495 1.858245 +105.0448 0.28689 +105.07 0.145854 +106.0323 0.146909 +106.0651 0.53225 +109.0107 1.182373 +111.0263 2.021999 +117.0573 0.418766 +118.0649 0.611976 +121.0107 1.527207 +122.0185 2.600344 +123.0263 18.54474 +130.0651 0.468004 +131.0732 0.111471 +136.0215 0.701882 +137.0419 0.513259 +138.0372 8.27709 +150.0373 10.246448 +159.0679 0.114538 + +# SampleName = Carbofuran +# InChI = InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) +# InChIKey = DUEPRVBVGDRKAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03066000002149849 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000001000001010001000010000000001001000010001100010110101010001001100001000010101011010011010011111111111000000000000000000000000000 +51.0229 0.240986 +53.0387 0.122111 +55.0542 0.515354 +58.0288 2.43479 +65.0385 0.749948 +67.0542 2.121257 +77.0384 0.586146 +79.0542 0.286654 +81.0334 0.244539 +91.0541 8.329728 +93.0335 0.287213 +95.0491 6.006481 +103.0541 0.209748 +105.0334 1.242113 +105.0447 0.348491 +107.0491 0.659506 +109.0283 0.520024 +109.0648 0.207546 +110.0361 0.21628 +111.0439 1.488544 +117.0697 0.443888 +119.0491 1.280324 +119.0855 2.722394 +123.0439 100 +129.0697 0.150071 +132.0569 0.291779 +137.0596 5.099997 +147.0803 1.363344 +165.0908 2.200975 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023306000031197982 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9532 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +76.9788 0.583351 +78.9942 0.91407 +94.9446 0.158086 +94.9891 0.17485 +109.0047 2.194557 +111.9471 0.113773 +112.9998 0.241848 +127.0154 66.655375 +144.9815 8.289211 +220.953 100 + +# SampleName = Carbofuran +# InChI = InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) +# InChIKey = DUEPRVBVGDRKAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03066000002149849 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000001000001010001000010000000001001000010001100010110101010001001100001000010101011010011010011111111111000000000000000000000000000 +55.0543 0.279725 +58.0287 0.341013 +91.0541 0.103415 +119.0855 0.415299 +123.0439 12.705954 +137.0596 0.805135 +147.0803 0.623155 +165.0909 100 +191.0702 0.181476 +222.1122 15.389314 + +# SampleName = Chloroxynil +# InChI = InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = YRSSHOVRSMQULE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0069239999902492855 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9519 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +149.9752 0.139352 +185.9519 100 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02400400001079106 +# MSLevel = MS2 +# IonizedPrecursorMass = 705.397 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +100.1122 0.222378 +101.0961 1.431472 +102.0549 0.171348 +103.0542 0.378173 +105.0701 0.208441 +112.0757 2.953189 +115.0541 0.915713 +117.0572 0.301537 +117.0699 0.360709 +120.0808 3.250661 +128.062 0.153529 +129.0699 1.233793 +131.0856 0.213032 +132.0808 0.186619 +134.0963 0.154058 +139.0541 0.824903 +140.0497 0.259025 +140.0623 0.372145 +141.0698 1.56079 +144.102 12.324787 +146.0964 0.361622 +147.0808 0.15123 +153.0571 0.280607 +156.0809 0.16222 +166.0653 1.435506 +167.0732 23.23943 +168.0807 100 +169.0884 1.688105 +170.0962 0.725283 +183.0916 0.160243 + +# SampleName = Chloroxynil +# InChI = InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = YRSSHOVRSMQULE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0069239999902492855 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9519 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +98.9644 0.346659 +121.9804 0.762538 +149.9751 4.215667 +185.952 100 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04072399997312459 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1784 +# NumPeaks = 172 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +57.0335 0.321742 +58.0652 0.11577 +58.995 1.300609 +61.0106 0.125395 +67.0542 1.526454 +68.0495 0.606913 +69.0334 0.206691 +69.0699 0.20972 +70.065 0.348747 +72.0808 0.130376 +79.0542 0.869725 +80.0496 0.15804 +81.0699 0.1288 +82.065 0.619902 +84.0444 0.704647 +84.0807 1.468536 +85.0106 0.161453 +86.06 1.175775 +86.0963 0.432941 +87.0262 8.448194 +91.0542 0.445788 +93.0698 1.246437 +94.0649 0.433183 +95.0491 0.726182 +95.0854 0.180736 +96.0807 0.265976 +97.0105 0.473852 +99.0263 0.620978 +101.0419 46.722494 +105.0697 0.278727 +106.0651 0.128863 +107.0491 1.262698 +107.0854 0.768343 +108.0807 1.061972 +109.0646 0.644105 +109.1009 0.202688 +110.06 18.272655 +112.0756 10.56802 +113.0418 4.29703 +115.0576 0.245934 +117.0699 0.879077 +119.0855 0.623104 +120.0807 1.1803 +121.0647 1.376377 +122.0599 0.158045 +122.0963 0.871115 +123.0435 0.152532 +124.0756 2.950862 +126.0913 1.687721 +127.0575 5.540902 +128.1069 0.721886 +129.0368 0.126622 +129.0693 0.193735 +131.0855 0.465996 +132.0443 0.248539 +132.0808 0.166075 +133.0648 0.206962 +133.1013 0.178604 +134.0961 0.784882 +135.0803 3.654124 +136.0756 1.902796 +137.0418 0.486533 +137.0598 0.465704 +137.096 0.459121 +138.0549 2.556619 +138.0914 1.969052 +139.0576 3.521044 +140.0704 0.225405 +141.0731 0.607612 +143.0854 0.149695 +144.0807 0.318551 +145.0649 0.542151 +145.1013 0.227055 +147.0802 0.627726 +148.112 0.123813 +149.0961 0.270659 +150.0912 0.883272 +151.0577 0.671877 +152.0706 4.459921 +152.1068 1.68874 +153.0368 1.203345 +153.0731 0.727425 +153.0786 0.185246 +154.0861 1.838115 +155.0524 18.461004 +156.0659 0.148713 +157.0646 0.155609 +157.101 0.483225 +158.0968 0.138236 +159.0802 1.070764 +159.1166 0.268918 +160.0755 0.711185 +161.0598 0.857457 +161.0832 0.190693 +161.096 0.125177 +162.0912 4.264914 +163.0575 0.203899 +163.0752 3.899778 +164.1069 0.21623 +165.0732 0.765088 +166.0861 0.472456 +166.1224 0.155938 +169.0683 1.742136 +171.0474 0.815986 +172.1122 0.129977 +173.0957 0.322738 +173.1328 0.179761 +174.0915 0.214988 +175.0575 0.158411 +175.0751 0.253864 +175.1116 0.438676 +176.0525 0.223967 +176.1066 0.472059 +177.0911 0.602645 +178.0862 11.325967 +180.1018 85.766621 +181.068 3.190478 +181.1096 2.615846 +182.1176 4.18701 +185.0964 0.278854 +186.0913 1.192846 +187.1117 0.587957 +189.0731 0.155618 +191.0886 0.18164 +192.0841 0.187807 +193.0682 0.477599 +194.0633 4.484917 +195.0836 2.915889 +197.0628 0.501795 +201.1275 0.603218 +202.1222 0.502402 +203.0887 0.435738 +204.1384 0.201769 +206.0999 0.581779 +206.1176 0.150506 +207.0836 1.232594 +208.1154 0.205524 +210.0945 0.203102 +210.1308 0.461317 +213.0945 0.181302 +218.0997 0.191938 +219.0837 0.651906 +220.0789 1.520952 +220.1155 1.276564 +220.1331 0.53813 +221.0993 1.387124 +224.1102 1.100573 +228.1384 0.267342 +229.1218 0.487605 +234.1309 1.760716 +234.149 0.277907 +235.1148 2.373453 +236.1103 8.148419 +238.0896 3.708305 +238.1259 11.477799 +240.1413 1.250237 +245.0993 0.785257 +248.1645 1.527402 +252.1415 19.715753 +253.1253 0.735465 +254.1568 1.381308 +262.126 3.783869 +263.1098 3.227618 +264.141 0.454505 +265.125 0.54308 +266.1208 0.216699 +278.1205 0.22809 +280.1365 100 +281.1204 0.521525 +281.1442 0.862421 +282.152 8.306864 +326.1782 6.286768 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04072399997312459 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1784 +# NumPeaks = 213 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +53.0384 0.160256 +55.0179 0.177569 +57.0334 0.442327 +58.0651 0.342042 +58.995 5.025402 +61.0106 1.50869 +65.0386 0.899915 +67.0542 7.294519 +68.0494 1.882188 +69.0334 1.060372 +69.0698 0.866276 +70.065 1.882887 +72.0806 0.308124 +73.0106 0.600434 +75.0263 0.211152 +79.0542 4.390368 +80.0493 0.160551 +81.0698 1.643282 +82.065 4.61564 +83.0491 0.597725 +84.0442 0.613101 +84.0807 2.048279 +85.0106 1.13649 +86.06 1.385686 +86.0963 0.284389 +87.0262 17.275372 +91.0541 3.662124 +92.0492 0.166249 +93.0698 8.67416 +94.0651 0.917967 +95.049 4.395591 +95.0854 0.549413 +96.0443 0.189915 +96.0807 1.269061 +97.0106 0.745051 +97.0284 0.459323 +97.0523 0.191177 +97.0647 0.305805 +98.06 0.328541 +99.0262 1.490211 +101.0419 52.844101 +103.0542 0.616959 +105.0699 2.548898 +106.065 0.896711 +107.0491 8.442541 +107.0854 3.042 +108.0807 2.222613 +109.0647 2.059911 +109.1011 0.314719 +110.06 34.914279 +111.0262 0.629719 +111.0439 1.0155 +111.0802 0.14323 +112.0756 16.286529 +113.0418 10.859343 +115.054 0.878403 +115.0576 0.277987 +117.0697 2.633787 +119.0854 1.608795 +120.0806 3.692601 +121.0647 3.722491 +122.06 0.550456 +122.0962 2.740556 +123.0263 0.201159 +123.0438 0.154904 +123.0676 0.152314 +123.0804 0.236072 +124.0756 6.430807 +125.0419 0.553 +125.0832 0.570794 +126.0495 0.195159 +126.0912 1.558315 +127.0575 14.644116 +128.0705 0.301762 +128.1069 0.622723 +129.0368 0.333261 +129.0698 0.83617 +130.0651 0.187207 +131.0855 1.90977 +132.0444 3.280657 +132.0809 0.583389 +133.0648 1.817393 +133.1013 0.759369 +134.0599 0.548928 +134.0964 2.283299 +135.0803 6.901669 +136.0392 0.693574 +136.0756 3.249275 +136.1119 0.250874 +137.042 1.686349 +137.0598 1.171176 +137.0835 0.317665 +137.096 0.285014 +138.0549 3.214059 +138.0912 4.607669 +139.0575 3.715418 +140.0705 0.277695 +141.0733 1.135248 +142.0779 0.170548 +143.0854 0.707432 +144.0806 0.592363 +145.0647 1.829766 +145.0889 0.164735 +145.1009 1.083223 +146.06 0.138229 +146.0961 0.167686 +147.0802 1.563679 +148.0753 0.227335 +148.1116 0.163562 +149.0418 0.296352 +149.0475 0.148158 +149.0595 0.206683 +149.0963 0.284293 +150.0547 0.546984 +150.0913 5.710391 +151.0575 1.659668 +151.0993 0.280375 +152.0705 4.468032 +152.1069 2.571861 +153.0367 1.843595 +153.0729 0.625314 +153.0785 0.323662 +154.0448 0.151297 +154.0861 1.285692 +155.0524 27.455228 +156.0654 0.918143 +156.0811 0.170802 +157.0648 0.886154 +157.1012 0.854281 +158.0963 0.325692 +159.0804 3.100891 +159.1168 0.629094 +160.0757 2.439286 +160.1122 0.175058 +161.0596 3.138847 +161.0835 0.600533 +161.0961 0.859354 +162.0913 5.293498 +163.0574 0.871528 +163.0753 12.371813 +164.0704 0.282536 +164.083 0.260175 +164.1067 0.57634 +165.0732 0.874813 +166.0862 2.196981 +166.1224 0.269422 +167.0522 0.241646 +169.0681 1.364827 +171.0474 0.326567 +173.0596 0.162941 +173.0961 0.787373 +173.1325 0.281808 +174.0912 1.182211 +174.1274 0.170536 +175.0752 0.690409 +175.099 0.276819 +175.1119 0.567169 +176.0525 0.182806 +176.1069 0.918375 +177.091 0.160453 +178.0861 19.41151 +179.0946 0.302673 +180.1017 100 +181.068 2.29302 +181.1096 3.594026 +182.1174 1.025596 +185.0964 0.186305 +186.0913 1.823269 +186.1282 0.210088 +187.1117 0.62812 +189.0734 0.14774 +190.1228 0.215052 +191.0888 0.279313 +192.0841 0.175993 +193.068 0.261747 +194.0633 4.263395 +195.0837 0.84431 +197.0631 0.213024 +201.1266 0.549508 +202.1222 0.398289 +203.0883 0.588102 +204.1385 0.158029 +206.1179 0.279028 +207.0843 0.558543 +208.1149 0.259773 +210.0943 0.250145 +210.1309 0.249109 +219.0839 0.588396 +220.0787 0.392552 +220.1156 0.961466 +220.133 0.292702 +221.0993 0.625127 +224.1108 0.23778 +228.1391 0.153714 +229.1218 0.188316 +234.1314 1.443683 +234.1484 0.246942 +235.1149 1.120924 +236.1104 3.944655 +238.0895 0.595066 +238.1259 5.290407 +240.141 0.2362 +245.0997 0.195685 +248.1644 1.517254 +252.1414 5.98539 +253.1261 0.260063 +262.1257 1.397566 +263.11 0.566091 +264.141 1.409439 +266.1205 2.01219 +278.1196 0.150019 +280.1364 8.32658 +282.1519 0.281228 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023306000031197982 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9532 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +76.9788 0.387457 +78.9943 7.06832 +94.9448 0.331128 +94.989 0.184848 +96.9604 1.534953 +97.0049 0.3867 +108.9603 0.159363 +109.0049 1.989634 +112.9997 1.368094 +127.0154 100 +130.9657 0.176168 +144.9815 3.283238 +220.9531 3.936007 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024693999989722215 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9386 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +88.0088 1.900209 +89.0244 8.49371 +131.0136 100 + +# SampleName = Fosthiazate +# InChI = InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 +# InChIKey = DUFVKSUJRWYZQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04806599991979965 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0538 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000001000000000010000000000000000000100000001000001010000110000101000101000100111101101101110101110100000111001010011111001111111110011000000000000000000000000000 +57.0699 0.116916 +61.0106 0.119952 +96.9505 0.169698 +104.0163 36.689576 +119.9932 0.303093 +167.9876 0.212495 +181.0441 0.196833 +199.9595 7.574783 +227.9907 100 +284.0534 5.108392 + +# SampleName = Bisoprolol +# InChI = InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +# InChIKey = VHYCDWMUTMEGQY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015528000005815557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.2326 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001000010100100010001100110010100010001101011000001111011011111111011111111111000000000000000000000000000 +56.0496 15.276734 +58.0652 6.01012 +60.0808 0.660488 +63.023 0.206547 +65.0385 0.224107 +69.0699 0.621038 +70.0651 0.114852 +72.0808 34.980803 +73.0284 0.79453 +74.06 100 +75.044 2.199052 +79.0542 2.328107 +84.0807 1.919664 +89.0386 5.809414 +91.0542 10.551652 +93.07 0.277528 +95.0491 0.559919 +98.0964 18.695926 +100.1121 1.760715 +103.0542 0.536811 +105.0699 4.796508 +107.0492 22.841933 +115.0541 0.156322 +116.107 53.277967 +117.0698 1.156667 +119.0492 8.357069 +119.0854 1.663509 +121.0647 5.470016 +129.07 0.70574 +133.0648 17.025563 +134.06 0.654714 +137.0598 3.75484 +144.081 0.264238 +145.0648 6.557199 +147.0805 7.444314 +149.0961 0.313868 +162.0914 3.866642 +163.0754 1.57572 +204.1386 0.228536 + +# SampleName = Cefalexin +# InChI = InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) +# InChIKey = ZAIPMKNFIOOWCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1013 +# NumPeaks = 83 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010100101011111001100010100111110111110101101111111111111000000000000000000000000000 +58.995 0.552298 +62.0059 0.109268 +65.0386 0.148533 +68.0495 39.918544 +69.0335 0.20278 +70.0287 0.242032 +70.0651 1.560951 +72.9981 3.052781 +74.0059 3.890789 +79.0542 11.64632 +80.0494 0.128616 +82.0652 0.924544 +85.0107 0.180024 +86.0059 3.663729 +90.0463 0.251581 +91.0542 13.172476 +94.0651 0.220135 +95.0491 0.242247 +95.0605 0.181624 +97.0284 0.392833 +98.0601 0.132815 +99.0263 0.186155 +99.9852 0.122352 +103.0542 1.274545 +104.0494 0.141979 +105.0335 0.142766 +106.0651 100 +107.0603 0.19054 +108.0446 0.21767 +109.076 0.14613 +112.0215 5.645603 +114.0008 17.809476 +115.0541 0.468807 +116.0527 0.367638 +117.0573 4.055581 +118.0413 7.731852 +118.0651 35.23267 +119.0491 4.460519 +121.0105 1.981557 +123.0262 2.572674 +124.0213 0.151778 +126.0372 0.767575 +126.055 0.152806 +128.0494 0.240723 +130.0653 1.854966 +131.0492 0.417224 +131.0728 0.153136 +132.0444 0.15009 +132.0809 0.413188 +133.0761 0.440579 +134.06 1.025877 +135.0265 0.546888 +137.042 1.015735 +139.0326 0.770225 +139.0507 0.101855 +140.0161 0.12636 +140.0343 0.511345 +141.0479 0.757696 +146.0601 9.629711 +147.0263 3.213792 +150.0373 2.487092 +151.0209 0.110872 +158.0271 59.151805 +159.0679 0.522786 +160.0425 0.129947 +162.0372 3.106349 +164.0528 4.439992 +167.0274 0.119309 +170.0269 0.133486 +170.0965 0.155985 +174.0375 1.36565 +174.055 10.774867 +178.0321 0.673703 +181.0889 0.165767 +183.0915 0.106533 +190.0319 0.492808 +191.0399 0.63097 +192.0482 0.834284 +211.0868 0.17589 +214.0686 0.203155 +218.0274 0.159444 +229.0796 0.196684 +229.0971 0.227453 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023306000031197982 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9532 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +59.9763 0.316727 +62.9997 0.188972 +64.9787 0.216563 +76.9788 0.524202 +78.9943 19.479087 +94.945 0.827161 +96.9604 2.932016 +97.0049 1.165329 +98.9841 0.298278 +109.0049 1.600755 +111.9476 0.211578 +112.9998 3.163485 +127.0155 100 +130.9656 0.379661 +144.9815 1.113597 +220.9531 0.27757 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023306000031197982 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9532 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +59.9763 7.216255 +62.9997 0.306469 +64.9787 1.793189 +72.9841 0.218863 +75.971 1.152872 +76.9788 2.766392 +78.9943 63.19715 +81.0099 0.3861 +82.9449 1.429125 +94.9449 6.08104 +94.9891 0.570085 +96.9604 6.805085 +97.0049 3.964872 +98.9842 2.000209 +109.0049 1.087063 +111.9476 2.71978 +112.9998 23.667349 +127.0154 100 +130.9658 1.026563 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0032160000387193577 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1482 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +56.0494 0.110409 +58.0652 10.357939 +67.0543 0.411299 +69.0699 0.232149 +70.0651 0.192306 +84.0808 8.624351 +98.0964 9.390847 +110.0965 0.857447 +112.1121 100 +127.1229 0.200657 +199.006 0.231268 +200.0371 0.102886 +214.0168 34.085432 +231.0437 0.476118 +285.0907 0.356275 +297.0903 0.554998 +340.1319 0.387914 +342.1483 17.354199 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.153 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +72.0807 0.277019 +74.0964 2.379246 +100.112 2.552276 +133.0521 1.340434 +134.06 0.505203 +177.078 2.240072 +185.0267 0.242274 +209.0683 0.848722 +212.0375 14.149189 +213.0215 20.934077 +226.0171 0.188092 +230.048 0.975551 +241.0402 1.537933 +256.0637 100 +329.1534 0.229569 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.046123999993596954 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2238 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +55.019 0.283623 +68.0506 0.363389 +72.0456 0.391947 +73.0295 0.70599 +81.0221 0.315445 +81.0346 0.125967 +83.0503 4.587353 +85.0659 0.172182 +95.0377 0.963129 +96.0819 8.395107 +98.0975 0.3353 +106.0663 0.13593 +109.0534 0.685586 +120.0819 0.803316 +122.0975 0.521259 +124.0768 26.19586 +126.0925 1.445571 +129.0921 0.229612 +136.0768 0.581031 +150.0924 0.125439 +151.0876 0.266222 +152.0716 0.338134 +152.1081 0.122244 +154.0873 0.945328 +166.0873 0.359106 +168.103 100 +176.1078 0.11191 +177.1031 0.380633 +178.1236 0.769466 +180.1394 8.310604 +206.1186 1.35357 +208.1706 0.644635 +216.1265 0.103557 +219.1141 0.168952 +221.1299 0.105211 +221.1661 0.295027 +221.2024 1.040958 +222.1135 0.141065 +224.129 0.145975 +231.1864 0.143015 +237.125 0.61998 +245.1659 0.225707 +249.1972 3.91741 +259.1815 0.972756 +277.1919 0.313241 +293.1875 0.24244 +367.2235 0.632875 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01746399993862724 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.2544 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +74.0599 0.239552 +74.0964 0.114831 +130.1226 0.180569 +233.092 0.116143 +251.1029 0.603039 +251.1391 0.310691 +306.1813 1.5661 +307.1654 5.159587 +324.1919 3.056709 +362.2437 0.665243 +380.2546 100 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028076000035071047 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.1547 +# NumPeaks = 241 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +65.0385 0.285478 +79.0542 0.434183 +91.0541 6.218523 +93.0697 0.474942 +94.0649 0.433813 +95.049 2.170034 +103.0541 1.616545 +105.0332 0.258256 +105.0446 0.23889 +105.0696 0.291731 +106.0408 0.234676 +106.065 0.338063 +107.0489 0.471178 +115.0541 0.386388 +118.0412 0.25481 +118.0646 0.520772 +119.0489 1.915399 +120.0804 0.376686 +121.0647 6.742359 +121.0884 1.023334 +122.036 1.007877 +130.0411 1.465531 +131.0489 1.530909 +133.0285 0.24136 +133.0521 0.289083 +133.0646 1.460695 +134.036 0.939482 +134.0601 0.274804 +135.0438 0.899024 +135.0677 0.293162 +136.0518 0.866211 +137.0601 0.209594 +145.0645 0.293443 +146.036 0.489349 +146.06 0.484254 +147.044 1.238282 +147.0677 2.828069 +148.0755 3.727123 +149.0595 1.550342 +149.0832 1.28533 +150.0308 0.345264 +151.0389 0.273115 +151.0754 0.487408 +152.0618 0.965756 +153.0697 0.546405 +158.0356 0.533542 +159.0678 1.17368 +160.0518 1.080646 +160.076 0.334648 +161.0597 0.339359 +162.0308 0.472231 +162.0543 0.30201 +162.0912 0.909824 +163.0388 1.07562 +164.0467 1.5575 +165.0544 2.007248 +165.0697 2.05384 +166.0774 0.500989 +167.0852 0.303918 +174.0308 1.629169 +174.0548 2.133089 +175.0387 0.377336 +175.0626 2.720939 +176.0468 1.362601 +176.0618 1.242395 +176.0704 2.658832 +177.0544 3.744482 +177.0698 1.3887 +177.0782 1.455469 +178.0775 3.776016 +179.0492 0.304819 +179.0701 3.519669 +179.085 1.051973 +181.0645 3.819087 +182.0723 0.268334 +183.0799 1.110799 +188.0466 4.366802 +188.0704 1.244469 +189.0542 1.063203 +189.0696 2.358924 +190.0496 0.460313 +190.0774 1.25907 +190.0856 0.367976 +191.0489 0.44714 +191.0574 8.83855 +191.0703 1.411782 +191.085 1.112034 +192.0566 1.547196 +192.0648 0.561859 +193.0493 1.409543 +193.0646 2.009534 +193.0727 0.446306 +194.0723 2.474871 +195.0802 2.574805 +196.0523 0.335215 +196.0879 0.455128 +202.0772 0.392176 +203.0576 3.684441 +203.0857 0.305664 +204.0567 1.440797 +204.0654 6.26851 +205.0653 5.242508 +205.0732 100 +206.0723 2.643185 +206.0809 18.002314 +207.0438 0.643287 +207.0801 2.538208 +208.0519 0.260562 +208.088 0.886489 +209.0595 5.194912 +209.096 0.533668 +210.0669 0.44276 +211.075 1.302592 +216.0568 1.093029 +217.0643 0.98347 +218.0722 2.388376 +218.0816 2.97066 +219.044 0.979085 +219.08 3.010282 +219.0891 0.661085 +220.0517 4.258789 +220.0966 58.136928 +221.0594 6.767908 +222.0671 3.499726 +223.0751 5.489012 +224.0828 3.517192 +225.0908 0.359306 +226.0621 0.285612 +231.043 0.333317 +231.0801 0.219028 +232.0514 2.461936 +233.0594 7.370126 +234.0673 7.416023 +235.0387 0.889435 +235.075 6.283924 +236.0471 2.229453 +236.0829 2.1595 +237.0543 14.255158 +237.091 1.260798 +238.0624 1.328037 +239.0701 2.758303 +239.1066 0.29457 +244.0524 0.490966 +245.0593 1.342601 +246.0311 0.229328 +246.0673 2.474367 +247.0387 1.602078 +247.0752 3.291484 +248.0461 2.351077 +248.0832 1.298871 +249.0544 12.886882 +249.0911 1.083628 +250.0622 4.145789 +251.07 10.606578 +252.0416 0.492079 +252.0778 5.107372 +253.0487 0.267473 +253.0859 1.542515 +254.0567 0.246371 +254.0935 0.89209 +255.065 1.473243 +259.0391 0.747133 +260.0465 1.131611 +261.0544 6.775421 +262.0623 8.245044 +263.07 9.182805 +264.0413 1.982471 +264.0645 0.359668 +264.0777 4.956385 +265.0492 23.217952 +265.0858 3.477358 +266.0571 2.905858 +266.0806 0.319195 +266.0934 0.310682 +267.0648 3.883979 +267.1018 0.898242 +269.0804 0.919198 +269.1169 0.287456 +273.0543 0.865378 +274.0621 1.726652 +275.0703 2.120638 +276.0414 1.101171 +276.0777 1.785458 +277.0494 7.323337 +277.0852 1.715308 +278.0569 2.725698 +279.0648 10.240812 +280.0367 1.946351 +280.0728 17.146056 +281.0806 5.312749 +282.0522 0.275355 +282.089 0.44146 +283.0596 2.422449 +285.0756 0.492327 +289.0494 3.704237 +290.0569 2.197427 +291.0648 4.966091 +292.0362 1.24589 +292.0727 2.08551 +293.0446 3.906085 +293.0807 3.140159 +294.0523 1.909266 +294.0749 0.328976 +294.089 0.335719 +295.0598 10.283375 +295.0962 3.994558 +297.0754 0.973727 +298.0831 0.327022 +302.0572 1.173193 +303.066 0.400946 +304.0371 0.414321 +304.0733 0.343042 +305.0441 2.361796 +305.0814 2.022232 +306.0521 4.594514 +307.0598 14.346038 +308.0685 1.85484 +308.0915 0.354597 +309.0754 5.026559 +310.0835 3.378517 +311.0556 0.332902 +312.0982 0.376298 +313.0713 0.395983 +317.0441 0.292555 +319.0599 3.772892 +320.0679 0.533646 +320.0908 0.380918 +321.0762 1.881067 +322.0474 0.362934 +322.0833 1.381211 +323.0544 4.162332 +323.0916 1.498795 +325.07 0.459065 +325.1066 0.548153 +335.0555 1.214231 +336.0851 0.370467 +337.0703 2.809636 +338.0792 0.345122 +338.102 0.886352 +351.0734 0.35161 +366.0967 1.357915 + +# SampleName = Fluoxastrobin +# InChI = InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +# InChIKey = UFEODZBUAFNAEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015119999829948938 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.0866 +# NumPeaks = 193 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000001000000010000011000011110000001010011110110001100010111110001111100111100101010011010111111001011011101111111000000000000000000000000000 +65.0386 3.704154 +69.9923 1.121294 +73.0195 0.229915 +73.0284 0.312735 +75.0229 1.110341 +78.0337 1.495079 +79.0416 0.712874 +79.0542 0.93433 +80.0495 0.748852 +81.0335 1.130766 +86.0237 0.861104 +86.9877 0.859241 +86.9996 0.743942 +90.0338 8.612047 +91.0414 0.424162 +91.0542 1.263104 +92.0494 0.985631 +93.0334 2.394723 +95.0491 4.376869 +96.0445 0.911183 +98.9996 1.040382 +104.0141 0.292636 +104.0494 3.297927 +105.0335 0.441351 +105.0447 1.616009 +106.0287 3.191895 +106.0524 0.424315 +107.0293 0.415437 +108.0443 0.532416 +110.9993 0.869624 +111.044 3.648385 +116.0366 0.250767 +116.0493 0.275384 +117.0447 0.345916 +117.0571 0.368545 +118.0287 0.519867 +118.0525 0.420762 +119.0366 2.293968 +120.0443 11.069553 +121.0396 0.344483 +122.04 1.85408 +123.0353 0.183448 +125.0149 0.295706 +126.9944 0.245944 +128.0023 1.029895 +129.0098 6.456699 +129.0445 2.965115 +130.029 5.941937 +130.0399 5.812243 +130.0525 1.016196 +131.0606 0.781139 +132.0292 0.268456 +132.0443 3.017744 +132.0556 0.829361 +133.032 0.223511 +133.0396 0.712758 +134.0236 0.359769 +134.04 1.024879 +134.0474 0.25027 +134.0599 1.184331 +135.0238 0.220328 +136.0392 0.906422 +138.0105 38.199854 +138.9946 2.525193 +139.0058 7.020694 +140.99 0.770798 +142.0401 0.419763 +143.006 0.367624 +144.0318 1.73394 +144.0555 1.287273 +145.0396 16.43092 +146.0234 1.051702 +147.0353 0.840538 +147.0551 0.391133 +147.9947 0.24804 +149.0511 0.196412 +150.0349 17.299028 +151.0054 1.31563 +154.0399 0.804051 +154.9894 0.386782 +155.0237 0.197486 +156.0008 0.270071 +157.0397 1.336963 +159.0353 1.034114 +160.0267 2.037556 +160.0431 1.273226 +160.0506 1.025253 +161.0272 0.805848 +161.0344 4.648545 +162.0348 1.953676 +162.0423 2.682631 +163.0056 2.964235 +163.0433 0.365379 +163.0499 3.599964 +164.0341 13.240709 +165.0456 0.281843 +166.0053 1.117993 +168.0009 6.029189 +168.0454 0.923136 +170.0349 3.529123 +172.0503 0.41813 +174.0458 0.850685 +175.0301 5.848972 +176.038 2.424701 +177.0457 0.320402 +178.0298 12.129275 +179.0006 7.598505 +182.0347 0.99482 +183.0118 0.812187 +183.9961 2.677355 +186.0464 0.717971 +187.0299 0.27217 +188.038 100 +189.0457 1.675137 +190.031 0.241105 +190.041 1.516432 +190.0501 1.569086 +191.0248 2.435565 +195.0118 0.446869 +195.9965 0.192184 +198.0297 0.836144 +202.0064 0.277761 +202.0409 1.787194 +203.0251 1.081447 +204.0329 0.420082 +204.0767 0.393258 +205.0407 5.673685 +205.0608 3.721397 +212.0464 0.262881 +214.0065 4.786717 +214.0408 1.211553 +214.0616 1.147768 +215.0253 0.335121 +215.049 0.84349 +216.0566 1.061377 +218.0359 2.061061 +220.028 1.118956 +221.0356 0.771223 +223.0068 1.768397 +223.0262 0.407647 +223.0664 0.21933 +223.9908 1.893768 +225.0583 1.04832 +228.044 1.81333 +228.0549 0.303021 +229.0282 1.86066 +229.052 0.81036 +230.0361 10.031147 +231.0198 1.63209 +232.0516 1.389074 +232.0623 0.325868 +239.0018 0.392087 +239.0363 0.279917 +239.9854 0.335379 +240.0447 1.534653 +241.017 0.435972 +241.0514 1.762859 +242.0593 1.306693 +244.0518 1.749321 +246.031 4.05559 +250.018 1.440417 +251.0607 0.400688 +252.0691 1.250209 +255.0312 1.178543 +257.0471 1.270837 +262.0535 0.880912 +263.0603 0.214443 +264.0318 1.088377 +266.0127 3.782783 +274.0616 1.968557 +277.0643 1.851161 +278.0721 1.921507 +279.0563 1.587574 +280.0634 2.241695 +301.0722 0.265577 +304.0516 1.38473 +304.0752 0.747156 +306.0672 37.389892 +308.0229 0.246752 +312.0336 0.239134 +313.0411 1.091072 +313.0716 0.731247 +315.033 5.202598 +318.0672 3.813809 +331.0624 4.166239 +340.0284 6.208042 +342.0444 2.011666 +355.0393 0.399169 +358.0386 1.171954 +367.0393 5.411968 +383.0338 2.907042 +397.0497 0.516291 +427.0601 1.513378 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008664000063163257 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.9892 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +65.9986 0.353237 +69.0346 1.932464 +95.0139 0.138345 +97.0295 1.171723 +107.0139 1.092102 +123.0089 0.441392 +125.0244 2.135637 +137.0118 8.218851 +138.0197 0.145864 +159.0063 0.411871 +174.9766 2.479961 +182.0172 0.141075 +194.9831 100 +198.0297 4.101531 +202.0236 0.524212 +209.022 0.371026 +222.0298 18.069136 +226.0249 0.313752 +238.0248 0.468309 +240.0403 1.018685 +258.0067 0.419732 +284.9943 0.51031 +286.0016 0.283098 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03933599998617865 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0038 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +51.0231 0.824694 +53.0023 3.785674 +57.0137 1.036154 +65.026 0.75187 +65.0386 3.457911 +67.0178 1.409878 +68.9945 1.492951 +68.9971 1.95374 +75.0228 1.1845 +76.0182 12.186573 +77.0259 1.903033 +78.0338 6.09005 +80.013 1.605154 +93.0208 3.21333 +98.0363 0.970019 +98.984 1.117286 +104.0132 9.885326 +116.99 1.068736 +120.0183 0.940781 +120.9807 1.207264 +122.0237 0.984692 +132.0182 77.119159 +140.0494 10.064959 +142.9894 4.774358 +144.0182 3.107168 +146.9806 7.923495 +158.0398 1.520786 +158.9807 2.960657 +159.0162 3.877487 +160.0129 0.767514 +161.0209 1.473208 +162.9957 1.835171 +164.9913 12.908234 +166.987 36.218576 +169.0326 0.814984 +174.9755 4.076108 +174.987 22.533766 +176.0081 11.507203 +178.987 100 +182.034 7.024034 +189.0385 9.332833 +194.9819 11.029044 +207.0418 8.922535 +209.045 1.222908 +210.0285 1.768065 +217.003 5.452001 +220.9816 5.448657 +222.9769 37.911875 +224.9914 0.8959 +237.0397 1.894833 +252.0022 1.290769 + +# SampleName = Mepanipyrim +# InChI = InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) +# InChIKey = CIFWZNRJIBNXRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1182 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000010000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +106.0652 0.151636 +223.1101 0.11541 +224.1187 100 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04013599993868411 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1165 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +82.03 0.268787 +84.0091 1.342572 +84.0455 0.144503 +110.0248 0.263515 +111.0007 0.531942 +121.0295 1.007794 +123.0089 2.88812 +125.0164 0.584693 +134.0374 0.566271 +136.053 21.308028 +138.0323 1.438219 +143.0502 4.971317 +146.0374 0.231867 +147.0452 0.252027 +149.0607 4.394741 +150.9957 3.775405 +153.0113 100 +154.9906 0.677824 +159.045 0.1568 +160.0531 2.149023 +161.0609 0.752816 +163.0642 0.168168 +165.0109 0.145642 +168.0428 9.921799 +175.0764 4.024945 +176.0271 0.661184 +177.0112 0.199486 +178.0432 0.149925 +179.0267 0.602741 +181.0061 0.134813 +192.0224 0.622946 +194.0378 11.62882 +197.0011 4.500947 +204.0222 2.373476 +206.0378 0.902202 +217.0301 0.270315 +218.0376 0.193285 +221.025 2.889902 +222.0328 37.35094 +234.0334 0.153355 +235.0407 1.28064 +237.0196 0.251787 +242.038 2.88126 +250.0276 4.902195 +267.0305 12.383628 +382.1216 34.339165 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0564 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +167.9859 0.270095 +174.9589 0.325649 +221.0251 0.385688 +248.0482 0.263642 +249.0563 2.928051 +264.0797 100 +300.0564 63.28524 + +# SampleName = Ticlopidine +# InChI = InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 +# InChIKey = PHWBOXQYWZNQIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02412800000684001 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0608 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100000001010110101010001100000101110010011000010011000001101101001011010011101000000000000000000000000000 +89.0384 0.119328 +111.0262 0.39677 +125.0152 18.859908 +138.0373 0.147871 +154.0419 100 +221.0187 0.135272 +235.0342 0.671055 +264.0609 28.037035 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01186400004371535 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.131 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +125.0147 1.54125 +163.0305 0.290078 +187.0754 0.16261 +189.0909 0.617612 +194.0815 0.222326 +203.0939 0.265559 +204.1019 5.771993 +216.1018 0.8618 +271.0521 0.169846 +283.0885 0.174393 +289.0871 0.340458 +297.068 0.109877 +299.0848 0.294918 +311.0833 1.442545 +317.0819 0.386328 +327.0776 0.335277 +328.1098 100 +338.0957 0.294539 +356.1046 25.039334 + +# SampleName = Alanycarb +# InChI = InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- +# InChIKey = GMAUQNJOSOMMHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024280000047838257 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1359 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000011000000001000000000000010000000000100000000100010000011101000010100001110100101000101111101001110011101011101000101011101011111001111111111111000000000000000000000000000 +55.0179 0.598386 +59.9903 2.970815 +62.0059 0.383359 +65.0386 1.188216 +73.0284 25.961055 +74.0058 0.128171 +74.06 0.300226 +78.967 0.599441 +88.0215 1.393089 +88.0392 0.286473 +91.0542 100 +94.962 0.710254 +95.0491 0.370314 +101.0597 7.697889 +104.0495 0.653345 +105.07 0.125168 +106.0321 0.586956 +106.0652 0.859373 +107.9936 0.582 +109.0106 0.333202 +111.0263 1.95734 +115.0542 0.13036 +116.0707 0.43898 +117.0571 0.143959 +117.0697 0.395699 +118.0652 0.890677 +120.0807 0.34879 +121.0105 0.407599 +122.0184 0.169397 +123.0263 22.634859 +130.0652 0.160461 +131.073 0.114423 +135.0264 0.11595 +136.0217 0.401219 +137.0296 0.174188 +137.0421 0.881153 +138.0372 34.753815 +147.0265 0.121816 +150.0373 38.034566 +159.0677 0.487565 +160.0758 0.165502 +163.0214 0.121747 +164.0529 1.498795 +192.0478 2.586584 +206.1176 0.413337 +238.0896 0.131464 + +# SampleName = Mepanipyrim +# InChI = InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) +# InChIKey = CIFWZNRJIBNXRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1182 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000010000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +106.0653 0.40527 +131.0608 0.261056 +160.076 0.206048 +183.0921 0.309362 +184.0874 0.118101 +207.0924 0.173449 +208.0869 0.143096 +209.0952 0.349976 +223.1098 0.159919 +224.1187 100 + +# SampleName = Imidacloprid-guanidine +# InChI = InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +# InChIKey = UEQZFAGVRGWPDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.199997422598244E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0745 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000010000000001011110110111001100001010100110110001100000111110000011010110011000101001101101011010011101000000000000000000000000000 +84.0556 0.900994 +126.0103 3.438385 +133.076 0.171902 +175.0979 1.228453 +194.0479 0.182062 +211.0745 100 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03515199995263174 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.145 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +180.0287 0.224734 +277.0815 2.795984 +320.0873 100 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03014800000755713 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.2377 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +50.0153 0.766527 +51.0231 0.331701 +53.0023 0.392718 +54.034 7.582015 +55.0544 0.465764 +56.0496 0.294151 +58.0652 46.626384 +59.0493 0.452771 +63.0078 1.035027 +65.0387 1.461526 +67.0417 1.30796 +67.0543 5.768118 +68.0495 16.16399 +69.0336 12.665148 +69.0699 1.93944 +70.0652 0.799115 +71.0492 0.284091 +72.0808 100 +73.0887 1.100357 +74.0965 2.942806 +77.0387 1.235871 +79.0543 28.490111 +80.0496 8.119302 +81.0574 5.994568 +81.07 3.114005 +82.0652 3.146558 +83.0856 3.790024 +84.0809 0.84049 +86.0965 3.784765 +91.0543 24.248399 +93.0699 1.157644 +94.0652 14.98302 +95.0492 12.389374 +95.073 1.589005 +96.0445 0.275349 +96.0809 3.839922 +97.0285 9.841222 +103.0544 1.263297 +105.0336 41.055064 +105.0448 2.802873 +107.0493 28.980982 +108.0809 5.844596 +109.0887 1.106406 +110.097 0.192919 +115.0543 2.06136 +117.07 2.729232 +121.065 0.769644 +122.0965 0.450423 +124.1121 0.306716 +128.0622 4.043179 +129.07 16.072417 +141.0703 0.446004 +142.1229 28.23224 +143.0858 3.280846 +145.0649 0.937048 +155.0609 0.301081 +155.0858 0.234607 +157.0653 1.47973 +165.07 0.401137 +166.0779 1.430631 +171.1169 2.533078 +173.06 0.229443 +189.128 0.943835 + +# SampleName = Metrafenone +# InChI = InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 +# InChIKey = AMSPWOYQQAWRRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011871999959112145 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0645 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000001000000000000001010001000000000000010000110000000000011100000010000011011110011010100101101111000000000000000000000000000 +91.0542 0.291793 +120.057 0.188204 +148.0517 0.304867 +165.0547 0.397261 +166.0625 1.491434 +168.9647 0.289525 +176.0471 0.369776 +181.0495 0.432986 +183.9519 0.215887 +194.0575 2.369487 +196.9713 0.316513 +209.0809 100 +226.9702 81.368715 + +# SampleName = Thiazopyr +# InChI = InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 +# InChIKey = YIJZJEYQBAAWRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03411599999481041 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.1004 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000000000000010011000000010001011010000100001001110100000110001100100111101001010000010011001101001011001111111111111000000000000000000000000000 +61.0106 2.046129 +75.0262 0.89257 +222.0723 0.517092 +249.0829 0.399535 +250.0669 1.320856 +257.0711 0.378916 +265.058 0.599489 +269.0891 0.317551 +272.069 0.277152 +276.0327 0.388254 +277.0779 1.256348 +285.0638 1.978006 +297.0671 0.295404 +297.0838 3.369197 +300.0168 0.265062 +300.0636 1.211972 +303.0206 0.408467 +309.0858 0.125055 +315.0394 0.485246 +315.095 0.159898 +317.0902 5.357305 +319.0147 0.109784 +320.0694 0.147093 +322.0582 0.147638 +325.0614 1.809197 +327.0587 0.113407 +334.0387 0.405884 +335.0465 5.277183 +337.0801 1.652778 +345.0673 0.32624 +357.0874 2.678376 +377.0935 42.975442 +397.0997 100 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04013599993868411 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1165 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +70.0298 0.220056 +82.0298 0.440032 +84.009 1.41922 +84.0455 0.647994 +93.0347 0.912362 +110.0248 1.535289 +111.0007 5.070195 +121.0296 21.558014 +122.0375 0.109503 +123.0089 0.699482 +125.0163 1.144579 +134.0374 8.708264 +136.053 4.907369 +138.0323 0.212866 +143.0503 0.798592 +145.0295 0.200426 +146.0373 1.016229 +147.045 0.112613 +149.0607 4.525856 +150.9956 8.332958 +153.0112 100 +154.0066 0.646665 +154.9907 0.676941 +159.0451 1.005397 +160.053 2.426744 +161.0478 0.12718 +167.0271 0.194963 +168.0427 2.583815 +175.0759 0.123206 +176.0269 0.411816 +177.0114 0.150213 +179.0269 0.212281 +192.0223 0.24588 +194.0377 2.689756 +204.022 3.140408 +217.0299 1.939529 +221.0247 0.141959 +222.0327 2.493849 +242.0377 0.184224 +259.0167 0.231034 +338.0597 0.20937 + +# SampleName = Metrafenone +# InChI = InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 +# InChIKey = AMSPWOYQQAWRRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011871999959112145 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0645 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000001000000000000001010001000000000000010000110000000000011100000010000011011110011010100101101111000000000000000000000000000 +65.0387 0.147148 +66.0465 0.36522 +67.0543 0.106006 +77.0383 0.10022 +79.0543 0.233666 +89.0387 0.356455 +90.0464 1.006946 +91.0542 2.127823 +92.062 3.206992 +94.0413 0.148323 +95.0493 0.261362 +105.0334 0.683349 +107.0492 0.513844 +108.0571 0.406916 +109.0649 0.268211 +119.0492 0.572056 +120.057 3.844349 +121.0648 0.178683 +123.0442 0.342891 +123.0804 0.247004 +135.0441 0.775931 +136.052 1.799526 +137.0598 2.008904 +138.0675 0.278327 +147.0439 0.491323 +148.052 5.530157 +149.0597 0.474517 +151.039 0.948875 +153.0547 1.172108 +153.0912 0.282531 +163.0389 0.641743 +164.047 0.417792 +165.0547 7.857181 +166.0626 18.160699 +168.9648 8.195468 +170.9803 0.601784 +176.0469 4.037569 +177.0546 0.122897 +179.034 1.044464 +181.0496 7.81112 +182.944 0.382669 +183.952 5.316009 +186.9755 2.977584 +193.0498 0.685639 +194.0574 14.379634 +196.971 5.46083 +198.9754 0.373229 +209.081 76.662725 +211.9468 1.899458 +226.9703 100 +229.9574 3.289977 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03502800001342621 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.127 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +92.0505 2.998103 +98.0611 0.257528 +111.0006 5.665199 +118.03 0.908823 +126.0115 0.88537 +135.9959 0.360207 +151.9908 0.435788 +154.9906 0.172019 +166.0065 2.120974 +186.0922 0.165616 +206.0742 0.966071 +208.0898 2.029817 +220.0533 0.485572 +258.0563 0.184552 +259.0643 1.193361 +327.1269 100 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01697199996897325 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1415 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +62.0151 0.120823 +63.0228 0.591345 +65.0386 0.267998 +66.0464 0.174517 +67.0542 0.146889 +69.0699 0.47204 +72.9838 0.35979 +77.0386 0.16318 +79.0542 0.189039 +84.0806 0.183457 +89.0385 9.855484 +90.0463 2.039824 +92.0494 0.325364 +93.0572 0.183679 +94.0651 2.060045 +95.0491 1.066146 +98.9995 4.646106 +105.0449 0.277337 +106.0651 1.002322 +119.0602 0.20176 +125.0152 100 +132.0442 0.126284 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 99 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +67.0542 0.196232 +69.0698 0.172125 +79.0542 0.492043 +81.0699 1.253533 +83.049 0.11485 +83.0855 0.218803 +85.0648 0.754399 +91.0539 0.631355 +93.0699 1.268567 +95.049 0.128046 +95.0855 1.797125 +97.0648 0.39312 +97.1011 0.175512 +105.0699 1.229399 +107.0491 17.317866 +107.0855 1.314536 +109.0648 0.594866 +109.1011 1.770576 +111.0805 0.964312 +117.0698 0.582576 +119.0491 0.125643 +119.0855 1.254032 +121.0647 3.193922 +121.1012 1.127561 +123.044 0.374633 +123.0805 0.784559 +123.1164 0.188905 +124.0883 0.377955 +125.0916 0.102009 +127.0753 0.533587 +131.0492 0.196429 +131.0856 1.192149 +133.0648 7.048402 +133.1012 4.048834 +135.0802 0.619486 +135.1168 2.010925 +136.0883 0.143225 +137.0963 1.351077 +143.0855 0.354977 +145.0648 1.627272 +145.1012 1.223149 +147.0805 3.707631 +147.1169 1.303428 +149.0598 1.275027 +149.0962 0.516938 +149.1326 1.636464 +151.1118 0.558377 +157.0649 3.541113 +157.1012 0.358509 +159.0805 5.614499 +159.1169 13.349613 +161.0963 1.044972 +161.1324 0.211187 +163.0756 0.175407 +163.1115 0.409769 +169.065 0.16275 +169.1004 0.130226 +171.0804 1.69769 +171.1168 1.595957 +172.1245 0.212841 +173.0962 1.206159 +173.1325 2.265259 +175.1118 0.497414 +175.1482 0.164391 +177.1276 1.431435 +183.0805 2.600881 +185.0962 3.077247 +185.1327 1.830647 +187.1119 1.462461 +189.1275 0.61728 +191.1434 0.891413 +195.0804 0.639299 +197.0962 3.364379 +198.1041 0.143461 +199.1116 1.688958 +201.0907 0.198372 +201.1272 0.501589 +203.1067 0.185911 +203.1431 0.512448 +209.0962 2.356225 +211.1119 1.664694 +213.1275 1.784008 +214.1307 2.961412 +215.1068 2.072309 +223.1117 3.703337 +225.1276 1.195838 +227.1435 0.628939 +229.1582 1.01552 +236.1185 0.114995 +237.1274 2.348859 +239.1433 2.01904 +240.1463 0.435964 +251.1431 2.855083 +251.1794 0.453782 +253.1595 0.688616 +261.1486 0.158482 +261.1637 0.151444 +279.1744 21.016608 +297.1848 100 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.046123999993596954 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.2238 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +68.0506 0.303721 +72.0456 0.100217 +73.0295 0.629938 +83.0502 2.253452 +96.0819 6.451001 +98.0976 0.388549 +109.0534 0.112745 +120.082 0.297069 +122.0976 0.114552 +124.0768 32.743244 +126.0923 0.792438 +129.0922 0.861456 +136.0768 0.347206 +138.0926 0.274212 +152.0719 0.132941 +154.0874 1.947452 +166.0872 0.42342 +168.1029 100 +178.1236 0.671116 +180.1394 18.102803 +194.1187 0.365845 +206.1187 1.456131 +208.1346 0.42988 +208.1708 0.778778 +219.1136 0.495947 +221.1656 0.326334 +221.2023 2.682389 +222.1135 1.833517 +223.121 0.254377 +224.1291 3.543104 +237.1245 3.716875 +249.1972 18.162353 +259.1815 2.399383 +260.1657 0.272546 +277.192 2.995046 +293.1871 2.435228 +321.1821 1.047752 +367.2236 46.972956 + +# SampleName = Iprodione +# InChI = InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +# InChIKey = ONUFESLQCSAYKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02736400006142503 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0407 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000010000000000011011110010101011010011100100100110011100001011110001100001111111100111010111001111111111111000000000000000000000000000 +56.0132 0.150449 +98.984 0.899338 +144.9601 0.165552 +161.9872 0.125806 +174.992 0.684319 +175.9957 0.300014 +216.9929 0.247258 +244.9879 100 +262.9988 0.249864 +287.9936 19.739786 +330.0405 36.822681 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03515199995263174 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.145 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +57.9756 33.361721 +81.9756 0.39322 +83.0502 1.594198 +97.0043 6.154066 +120.0254 0.316088 +125.0355 0.115959 +131.9913 0.367871 +134.041 0.250706 +141.0054 1.688256 +142.013 1.087773 +151.9975 100 +166.0132 0.109392 +167.9925 0.128311 +178.0132 0.570656 +180.0289 3.058672 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03014800000755713 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.2377 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +54.034 2.937861 +55.0544 0.34083 +56.0496 0.24804 +58.0652 1.941998 +59.0493 0.10148 +67.0543 0.643863 +68.0495 3.738053 +69.0336 2.067459 +69.0698 0.958695 +70.0652 1.621488 +71.0491 0.111078 +72.0808 9.216083 +73.0886 0.210802 +74.0965 0.125159 +77.0385 0.129722 +79.0543 3.65171 +80.0496 0.682923 +81.0574 0.562713 +81.07 3.019964 +82.0652 10.569435 +83.073 0.20306 +83.0856 1.895504 +84.0809 1.134365 +86.0965 0.942601 +91.0542 1.717375 +94.0652 3.603747 +95.0491 0.155645 +95.073 2.48254 +95.0856 0.530547 +96.0809 8.587529 +97.0285 13.985298 +98.0965 0.128915 +105.0336 9.697145 +107.0492 1.608152 +107.0856 0.893079 +108.0809 1.242259 +109.0648 0.160402 +109.0887 3.094198 +113.0234 0.131372 +117.0698 0.123981 +122.0965 3.335954 +124.1122 43.106263 +125.1198 0.917968 +129.07 1.571424 +142.1228 30.438951 +143.0856 0.378236 +157.0649 0.495826 +169.1013 0.131166 +171.1169 4.125491 +173.0599 0.584329 +181.1014 0.39528 +185.0598 0.741899 +187.0759 0.932424 +189.1276 6.278326 +199.1119 2.585819 +203.0703 0.976692 +257.1422 0.111305 +258.1491 2.402931 +267.1384 1.531968 +340.2275 15.38107 +358.2381 100 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01186400004371535 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.131 +# NumPeaks = 181 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +63.0227 0.119399 +65.0385 0.375563 +69.0335 0.121334 +77.0384 0.175501 +78.0464 0.265605 +79.0542 0.628671 +89.0385 3.33937 +90.0463 0.801529 +91.0542 8.575257 +92.0619 0.195421 +93.0698 0.856045 +94.0413 0.14741 +94.0651 0.553435 +95.0491 1.286202 +98.9995 1.385959 +102.0465 0.262196 +103.0542 2.246093 +104.0494 0.204733 +104.062 0.8107 +105.0334 0.184356 +105.0699 1.290342 +106.0652 0.368972 +107.0491 1.896065 +108.0808 0.150643 +109.0648 0.453915 +113.0152 0.507024 +115.0542 4.441979 +116.0619 2.486552 +117.0571 0.451124 +117.0697 2.953645 +118.0413 0.545465 +118.065 3.805628 +118.0776 0.722269 +119.049 1.867448 +119.0729 0.618542 +119.0856 0.201531 +120.0442 0.106547 +120.0569 0.638502 +121.0647 4.470951 +122.0361 0.361011 +122.06 1.808482 +122.0722 0.121405 +123.044 0.68496 +124.0757 0.134755 +125.0152 100 +127.0541 0.560296 +128.062 4.642547 +129.0699 2.240859 +130.0416 0.105939 +130.0651 1.002346 +131.0492 4.03022 +131.0728 0.488582 +132.0444 0.186368 +132.057 0.946396 +132.0807 0.369058 +133.0519 0.629538 +133.0649 0.94613 +134.06 2.213558 +135.044 3.679237 +136.0519 0.454329 +136.0757 2.295795 +137.0597 1.057011 +138.0108 0.136895 +138.0676 0.331876 +138.9946 1.081783 +139.0055 0.14993 +140.0262 2.116016 +141.0697 0.114865 +142.0651 0.119265 +143.0731 0.429605 +144.0568 1.313611 +144.0808 0.936536 +145.0648 3.437547 +146.06 2.804147 +146.0725 1.440494 +147.044 3.276898 +147.068 0.846221 +148.0519 5.207867 +148.0755 1.874691 +149.0153 0.743747 +149.0597 1.363729 +149.0835 0.199966 +150.055 2.921478 +150.0677 1.322513 +151.0753 0.533169 +152.0024 0.391665 +152.0262 1.812228 +153.0697 0.107988 +155.0604 0.545054 +156.0809 0.168839 +157.0648 0.573122 +159.0442 0.25779 +159.068 0.217191 +159.0806 0.189663 +160.0517 0.117188 +160.0755 0.972072 +161.0597 0.595549 +161.0835 0.151433 +162.0547 0.815366 +163.0627 0.41995 +164.0705 3.734486 +165.07 1.330707 +165.0784 1.154367 +166.0778 0.536076 +167.0855 0.217819 +170.0601 0.37356 +172.076 0.581245 +173.0839 0.170117 +175.0309 0.146834 +175.0755 0.134006 +176.0705 1.552529 +177.0702 0.115774 +177.0784 0.591321 +178.0775 1.797986 +179.0853 1.430427 +180.0214 0.153102 +181.0644 0.166731 +182.0727 0.216813 +184.0759 0.106211 +187.0753 0.158248 +188.0705 0.108324 +189.0695 0.660355 +190.0779 0.508157 +191.0854 1.858082 +192.0936 0.121367 +193.0883 0.146951 +193.1013 0.442664 +194.0724 1.653261 +195.0805 0.394991 +196.0882 0.112073 +199.0314 0.388046 +200.0391 0.101925 +201.0466 0.783448 +202.0777 1.050845 +202.0856 0.131847 +203.0855 1.992274 +204.0937 0.931727 +205.0648 0.112261 +205.1014 0.874719 +206.0723 0.31554 +207.0804 0.906592 +208.088 1.427662 +212.0386 0.649525 +213.047 0.635101 +215.0261 0.149488 +215.0856 2.248035 +216.0933 0.840949 +217.0886 0.138861 +217.1016 0.193693 +218.0958 0.140364 +219.0804 0.394276 +220.0883 0.362693 +221.0961 0.374605 +225.0466 0.433619 +225.0907 0.923595 +228.0335 0.349644 +228.0579 0.162966 +228.0693 0.12395 +229.0414 1.662091 +231.0569 0.135156 +234.0912 0.128381 +235.0993 0.393833 +236.1075 0.220266 +237.0914 0.114547 +241.0417 0.718954 +242.0492 0.177611 +242.0736 0.192954 +243.0573 0.759554 +243.0797 0.149914 +244.0882 0.130276 +245.0963 0.190032 +251.0623 0.155656 +253.041 0.103096 +255.0574 0.386548 +257.0365 0.127882 +263.0946 0.125241 +267.0577 0.148785 +270.068 0.138354 +271.0527 0.156903 +279.058 0.379035 +288.0786 0.129199 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04013599993868411 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1165 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +68.0142 0.365953 +70.03 0.319345 +82.0298 1.932655 +84.0092 0.747827 +93.0346 18.543286 +110.0248 4.179818 +111.0007 25.028328 +121.0295 100 +125.0162 0.404909 +134.0374 29.34437 +135.0007 0.35243 +136.0528 0.361983 +145.0292 0.309751 +146.0374 0.701468 +148.0403 0.395811 +149.0608 1.258606 +150.9956 14.252553 +153.0112 59.058332 +154.9906 3.311771 +159.0449 0.534269 +160.0532 0.424181 +194.0376 0.364629 +204.022 4.062782 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04326800001308584 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.9988 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +88.0192 2.152774 +123.9959 14.64825 +124.9799 0.830821 +149.9751 0.736333 +159.9726 100 +160.9567 1.711448 +199.9676 0.409256 +215.9989 3.4758 + +# SampleName = Metrafenone +# InChI = InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 +# InChIKey = AMSPWOYQQAWRRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011871999959112145 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0645 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000001000000000000001010001000000000000010000110000000000011100000010000011011110011010100101101111000000000000000000000000000 +65.0386 0.692251 +66.0464 0.957384 +67.0543 0.191633 +77.0385 0.49874 +78.0465 0.147408 +79.0542 0.775535 +89.0385 2.092904 +90.0464 7.902857 +91.0542 9.228601 +92.062 9.699559 +93.0699 0.183767 +94.0413 0.737358 +95.0491 1.608796 +105.0336 3.860119 +106.0415 0.870865 +107.0492 1.814745 +108.057 2.047474 +109.0648 1.389476 +110.0728 0.170042 +118.0413 0.550815 +119.0492 1.935995 +120.057 11.944203 +121.0284 0.12032 +121.0648 0.604722 +122.0725 0.198127 +123.0441 1.894774 +123.0804 0.245232 +124.0519 0.15169 +133.0284 0.147709 +134.0361 0.831383 +135.0441 3.451141 +136.052 6.322829 +137.0598 4.389375 +138.0678 0.738497 +147.0442 1.357501 +148.0519 12.529797 +149.0599 1.292231 +151.0391 5.311067 +153.0547 2.622329 +153.091 0.514178 +155.9569 0.141178 +163.0391 2.079937 +164.0469 0.973138 +165.0548 21.703336 +166.0625 38.3565 +168.0418 0.215866 +168.9648 29.867131 +170.9804 1.192365 +176.0469 7.125171 +177.0546 0.216336 +179.0339 2.894842 +181.0496 15.863163 +182.9439 1.628222 +183.9519 22.38579 +186.9754 6.670165 +193.0497 2.79719 +194.0575 17.299745 +196.9709 13.514597 +198.9751 0.588559 +209.081 46.688788 +211.9468 5.050947 +226.9703 100 +229.9574 9.757031 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0487839999436801 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1337 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +61.9706 0.344841 +63.9624 0.100215 +77.9654 0.132343 +78.973 0.12614 +79.9811 6.135814 +122.0611 0.177371 +156.0124 13.342189 +184.0073 0.143631 +186.023 7.839683 +261.1485 0.209642 +340.1334 100 + +# SampleName = Xylometazoline +# InChI = InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) +# InChIKey = HUCJFAOMUPXHDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02476799997452872 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.2012 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000011011100110000001100001000100010000001100010111110000011000000011001101001111101011010111101000000000000000000000000000 +55.0543 1.802692 +57.0699 12.641498 +67.0543 0.39876 +69.0698 5.307383 +71.0604 3.938464 +77.0384 0.260367 +79.0543 1.721135 +81.0699 1.162072 +83.0855 1.011923 +84.0682 15.333523 +91.0542 6.356383 +93.0698 2.255482 +95.0855 0.828352 +103.0543 1.029832 +105.0699 24.039048 +107.0855 4.539443 +115.0541 1.071089 +117.0698 2.666855 +118.0778 2.049671 +119.0855 56.83491 +120.0934 1.007278 +121.1012 8.469573 +128.0619 0.253636 +129.0698 1.429557 +130.0776 1.598843 +131.0856 10.430928 +132.0933 1.421405 +133.1012 56.06234 +134.1089 0.408786 +135.1168 6.582564 +143.0856 0.912411 +144.0808 1.011105 +144.0933 0.498799 +145.1012 49.913227 +146.0966 2.266434 +146.109 7.337791 +147.1169 21.083237 +157.0889 0.298637 +158.0963 0.919673 +159.1039 0.410995 +159.1168 5.44855 +160.1247 48.386262 +161.1324 35.957924 +172.1119 0.39091 +173.1073 3.601154 +173.1322 1.561854 +174.1151 1.280959 +175.1481 32.199731 +186.1279 1.137924 +187.1228 2.193079 +188.1309 3.531497 +189.1387 47.551914 +202.1462 1.896409 +215.1544 14.096649 +229.17 100 +230.1778 11.455861 +245.2013 16.239571 + +# SampleName = Iprodione +# InChI = InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +# InChIKey = ONUFESLQCSAYKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02736400006142503 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0407 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000010000000000011011110010101011010011100100100110011100001011110001100001111111100111010111001111111111111000000000000000000000000000 +53.0023 0.203527 +56.0132 97.869814 +58.0288 0.439986 +61.9792 0.285182 +74.0236 5.586943 +84.9839 0.457174 +98.9842 37.800726 +104.0492 0.273574 +108.9838 0.366085 +120.0442 0.949008 +123.9948 1.045772 +125.0024 0.355006 +126.9943 1.042283 +127.0183 12.911095 +128.0022 1.146824 +129.0101 1.452308 +130.04 1.004956 +132.9606 0.564242 +138.0105 8.130598 +139.006 2.038897 +139.0183 10.097674 +144.9602 0.359729 +145.9685 1.719138 +146.9764 2.762114 +152.9975 17.541934 +157.0291 0.37519 +158.9761 0.344749 +159.9716 6.309549 +160.9793 7.660429 +161.9872 61.316002 +162.9712 3.51784 +166.0293 4.932164 +167.0132 17.803865 +171.9715 25.460899 +172.9668 7.984183 +173.9872 100 +177.982 0.540968 +179.9963 1.905664 +181.0164 1.477228 +187.9664 49.5751 +191.9978 1.135639 +199.9664 4.76211 +201.982 1.380781 +213.9458 0.342422 +216.9932 1.687017 +226.9774 2.006587 +244.9879 3.095748 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016459999997664454 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.9956 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +91.0189 11.137084 +126.9956 100 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016459999997664454 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.9956 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +91.0189 4.616175 +126.9956 100 + +# SampleName = Buflomedil +# InChI = InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 +# InChIKey = OWYLAEYXIQKAOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034279999965747265 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1856 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110010001001000100000000001110000100110001111001000011011011011111011111111111111000000000000000000000000000 +69.0333 0.467386 +70.065 2.186939 +71.049 0.760873 +72.0806 0.467134 +98.0599 3.344419 +140.1069 70.345261 +177.0907 0.575094 +181.0857 0.837528 +195.0651 3.407147 +195.1014 0.527798 +209.117 0.229477 +221.1173 0.65761 +222.0881 0.255965 +237.1119 100 +290.1747 2.314444 +308.1853 8.576666 + +# SampleName = Benalaxyl +# InChI = InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 +# InChIKey = CJPQIRJHIZUAQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1751 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000011010000000000001011100001000011011000001101100001001110111000111111111111000000000000000000000000000 +65.0386 0.271541 +77.0386 0.216644 +91.0543 35.281828 +120.0807 0.189278 +121.0886 11.051599 +122.0964 1.476832 +148.1122 100 +208.1333 49.496574 +266.154 6.210235 +294.149 2.496159 +326.1759 0.100372 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04013599993868411 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1165 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +82.0299 0.475264 +84.0092 1.05342 +84.0456 0.289703 +93.0345 0.121009 +110.0247 0.979442 +111.0007 1.330156 +121.0296 5.861754 +123.0089 1.861271 +125.0164 1.367034 +134.0373 1.467894 +136.0529 10.935862 +138.0322 1.070231 +143.0502 1.494344 +146.0375 0.642348 +149.0607 5.100291 +150.9956 5.776455 +153.0112 100 +154.0065 0.311693 +154.9906 0.112834 +159.0451 0.356131 +160.053 3.108942 +161.0607 0.120871 +168.0428 8.265204 +175.0763 0.960138 +176.0271 0.580989 +177.0116 0.102809 +178.0431 0.158136 +179.0269 0.504969 +181.0062 0.128403 +192.0224 0.326278 +194.0377 4.953099 +197.0014 0.85056 +204.0222 1.768174 +206.0378 0.396154 +218.0376 0.138649 +221.025 0.561142 +222.0327 11.190315 +234.0328 0.144755 +235.0406 1.036185 +237.0195 0.130399 +250.028 0.774339 +267.0305 2.86937 +338.0595 0.375646 +382.1218 0.140111 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028076000035071047 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.1547 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +165.0547 0.351375 +179.0701 6.622885 +191.0699 0.111873 +193.0492 0.184281 +204.0654 0.108842 +205.073 0.68777 +206.0811 3.474468 +218.0811 0.768508 +219.0891 0.9983 +220.0967 100 +248.0915 1.143975 +280.073 0.203077 +292.0728 0.296312 +295.0969 0.410105 +306.0511 0.107161 +307.0963 0.746701 +308.1037 0.38737 +312.0991 0.27098 +313.1068 0.108317 +320.0672 0.236271 +321.0748 0.287701 +322.0836 0.712477 +323.0911 3.049592 +324.099 1.53748 +325.1068 1.221197 +327.1223 0.367079 +332.0678 0.22471 +334.0833 1.284854 +335.0911 0.956267 +337.1071 0.47688 +338.0789 0.486597 +349.1072 0.108636 +350.0784 3.381963 +352.0944 1.514134 +353.1017 31.132366 +355.1177 0.791634 +363.1094 0.25438 +365.1019 8.749954 +366.0975 0.267688 +371.112 0.329104 +378.1335 0.706888 +381.1205 2.005212 +383.1122 0.827048 +396.1439 2.385086 +414.1544 18.894574 + +# SampleName = Fenamidone +# InChI = InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1 +# InChIKey = LMVPQMGRYSRMIW-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00916400000505746 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1165 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000010101001000001011111010000100011111100000000100010100001011110110100000101010000111100111100101010111111000000000000000000000000000 +65.0385 1.323521 +74.0058 0.430792 +77.0382 0.125806 +91.0323 0.546694 +92.0494 29.894035 +103.0542 16.728469 +120.0807 5.135748 +131.0491 7.568895 +133.0632 0.124243 +133.0758 0.156535 +134.0708 0.965528 +138.037 0.170131 +143.0273 1.60338 +148.0756 0.191598 +150.0241 0.131533 +151.0574 0.4167 +161.0708 3.194164 +165.048 17.532789 +170.0963 1.027861 +191.0636 0.176332 +193.0792 1.65311 +194.0961 0.584121 +205.0795 0.593722 +211.123 7.52636 +219.0585 0.716846 +221.0743 1.213251 +221.1073 1.184689 +222.0912 4.047971 +236.1181 100 +239.1178 20.063034 +264.1131 43.489251 +265.1213 1.225565 +267.095 6.967555 +284.1218 1.179202 +295.09 3.606118 +312.1163 70.527853 + +# SampleName = Fenamidone +# InChI = InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1 +# InChIKey = LMVPQMGRYSRMIW-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00916400000505746 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1165 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000010101001000001011111010000100011111100000000100010100001011110110100000101010000111100111100101010111111000000000000000000000000000 +65.0386 67.677018 +74.0058 1.803133 +74.9898 0.553434 +77.0385 0.167151 +79.0543 0.262296 +85.9694 0.769037 +91.0542 0.287918 +92.0494 100 +93.0571 1.08624 +95.0491 1.523623 +102.0466 0.107259 +103.0542 22.315221 +104.0494 1.917826 +105.0447 0.301328 +107.0604 0.140456 +109.076 0.419068 +110.0597 0.432551 +116.0495 0.295415 +118.0524 0.674132 +119.0604 0.318922 +120.0807 8.732238 +121.0106 0.236738 +123.0137 0.589737 +130.0651 0.33645 +131.0605 0.277316 +133.0634 0.3545 +133.076 2.848029 +134.0712 17.163654 +138.0373 0.341266 +145.0762 0.167408 +146.06 0.517897 +150.0246 6.349316 +151.0578 0.107973 +158.0712 1.952534 +161.0708 0.455216 +162.0372 0.195601 +165.0481 1.952908 +170.0964 0.400988 +174.0247 0.109489 +176.0403 0.105048 +179.0731 0.330856 +180.0808 0.248856 +193.0889 0.454331 +194.0963 1.877466 +195.0915 0.606622 +205.0761 0.13779 +206.0834 0.528884 +207.0678 0.639017 +211.1234 0.106908 +219.0917 1.04184 +220.0867 0.682452 +221.0948 0.913847 +221.1062 0.159353 +222.0913 0.11069 +236.1182 3.268549 +237.048 0.676696 +251.0638 0.263321 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03933599998617865 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0038 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +51.0231 0.313966 +65.026 0.420083 +67.0179 0.554811 +67.0417 0.268126 +68.9971 1.629377 +76.0182 2.099854 +77.026 0.65023 +78.0338 5.084511 +80.0131 0.452734 +93.0208 1.822491 +98.9841 0.666212 +104.0132 6.913919 +122.0234 1.275714 +132.0184 4.212854 +140.0494 1.345312 +142.9897 2.081251 +162.9959 0.366423 +164.9915 5.477785 +166.987 7.827549 +174.9754 0.582823 +174.9868 1.99391 +175.0182 0.493719 +178.987 32.65598 +182.0345 0.424808 +189.0384 2.773455 +194.9819 2.575229 +203.0135 2.283946 +206.9932 2.403209 +208.0371 1.332767 +209.0449 1.521757 +210.0285 0.333901 +217.0026 3.348459 +220.9813 7.913301 +222.9769 100 +224.0072 0.711021 +229.9999 0.495223 +231.9961 0.408698 +237.0397 4.447169 +252.0024 4.375294 +264.0274 0.36174 +272.008 1.467024 +272.9931 1.686946 +279.9973 3.21953 +300.0033 9.293069 + +# SampleName = Alanycarb +# InChI = InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- +# InChIKey = GMAUQNJOSOMMHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024280000047838257 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1359 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000011000000001000000000000010000000000100000000100010000011101000010100001110100101000101111101001110011101011101000101011101011111001111111111111000000000000000000000000000 +59.9903 5.457388 +62.0059 0.605126 +65.0386 1.830634 +73.0284 26.796145 +77.0383 0.11436 +78.967 0.605868 +79.0543 0.153575 +88.0215 1.126792 +88.0395 0.281911 +90.0463 0.121162 +91.0542 100 +94.9619 0.559997 +95.049 0.585299 +101.0597 2.989216 +104.0495 1.474273 +105.07 0.133371 +106.0321 0.207178 +106.0652 0.588926 +107.9935 0.284726 +109.0107 0.572377 +111.0263 2.35774 +116.0706 0.148204 +117.0572 0.171489 +117.0702 0.112173 +118.065 0.819176 +121.0107 0.729854 +122.0183 0.801806 +123.0263 22.798682 +130.0651 0.302449 +131.0729 0.173475 +135.0264 0.374734 +136.0217 0.68642 +137.0293 0.105642 +137.0421 0.627162 +138.0372 21.09535 +150.0373 26.535902 +159.0678 0.510698 +164.0529 0.439557 +192.048 0.737008 + +# SampleName = Benalaxyl +# InChI = InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 +# InChIKey = CJPQIRJHIZUAQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1751 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000011010000000000001011100001000011011000001101100001001110111000111111111111000000000000000000000000000 +65.0387 0.743621 +91.0543 64.247542 +105.0698 0.106036 +106.0654 0.445107 +120.0809 0.507964 +121.0887 39.725833 +122.0965 2.73514 +133.0889 0.272885 +148.1122 100 +208.1334 7.858421 +211.1361 0.113138 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04013599993868411 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1165 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +68.0144 0.390217 +70.0299 0.471125 +82.0299 0.706735 +93.0346 33.654879 +110.0249 2.024262 +111.0008 17.725942 +121.0296 100 +134.0374 21.014603 +135.0009 0.756759 +150.9957 6.64625 +153.0114 14.447209 +154.9907 1.818103 +159.0451 0.626591 +204.0224 0.666592 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01697199996897325 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1415 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +69.0698 0.609146 +84.0807 1.163224 +86.0964 0.67202 +94.065 2.040415 +98.0964 2.595813 +106.0651 3.202429 +119.0602 0.194332 +120.0442 0.256981 +125.0152 100 +142.0417 0.246778 +149.0709 0.622399 +210.1044 2.882161 +217.1334 0.118131 +218.0731 9.459723 +261.0788 6.415032 +329.1414 20.488961 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01697199996897325 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1415 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +63.0228 0.11901 +69.0698 0.721144 +72.9837 0.10901 +84.0807 0.421974 +89.0385 0.984014 +90.0463 0.173012 +92.0493 0.211845 +93.0571 0.101649 +94.0651 2.723694 +95.0491 0.271446 +98.0964 0.556581 +98.9995 0.420762 +106.0651 1.564171 +119.0603 0.254655 +120.0443 0.245926 +125.0152 100 +132.0442 0.213185 +218.0732 0.108096 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04013599993868411 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1165 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +68.0143 0.188053 +70.0299 0.374546 +82.0299 0.908932 +84.009 1.3155 +93.0346 4.045372 +110.0248 2.413587 +111.0008 12.957332 +121.0296 54.094876 +122.0373 0.204237 +123.009 0.350029 +125.0162 0.944536 +134.0374 17.703473 +136.0529 2.810744 +143.0503 0.955968 +145.0294 0.224094 +146.0373 0.94954 +148.0407 0.177471 +149.0607 2.443843 +150.9956 11.769213 +153.0112 100 +154.9906 1.664427 +159.0452 1.195189 +160.053 1.901652 +161.0488 0.16978 +167.0268 0.222716 +168.0427 1.563835 +176.028 0.20892 +177.0114 0.213052 +192.022 0.232771 +194.0379 1.671934 +204.0223 4.12349 +217.0302 1.197301 +218.0381 0.207887 +222.0329 0.954797 + +# SampleName = Metrafenone +# InChI = InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 +# InChIKey = AMSPWOYQQAWRRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011871999959112145 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0645 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000001000000000000001010001000000000000010000110000000000011100000010000011011110011010100101101111000000000000000000000000000 +63.0229 1.661891 +65.0386 6.332108 +66.0464 8.642834 +67.0542 5.950155 +77.0385 5.918627 +78.0464 6.111881 +79.0542 11.682258 +80.0621 2.073693 +81.0335 2.108651 +81.0699 3.094521 +89.0386 36.973622 +90.0464 100 +91.0542 86.192883 +92.062 21.443577 +93.0336 0.616581 +93.0699 0.379402 +94.0414 4.024202 +95.0491 46.261567 +102.0464 0.473333 +105.0335 60.88488 +105.0447 7.659899 +106.0414 6.301222 +107.0492 11.676446 +108.0206 1.524436 +108.057 11.205523 +109.0648 10.637161 +110.0728 0.391956 +118.0412 4.932331 +119.0491 13.083041 +120.057 20.201711 +121.0284 3.717971 +121.0646 2.877254 +122.0362 4.291973 +123.044 21.421196 +124.052 2.093338 +133.0286 3.368977 +134.0364 3.750442 +135.0441 22.993521 +136.052 13.909821 +137.0597 9.736572 +138.0676 0.563087 +142.9492 1.620025 +147.044 6.545257 +148.0519 11.026862 +149.0599 1.319732 +150.0311 4.383717 +151.039 35.231886 +153.0546 1.275648 +155.957 8.351717 +163.0389 7.338534 +164.0469 1.494772 +165.0547 50.965816 +166.0261 1.498794 +166.0625 14.834616 +168.0417 4.119054 +168.9648 65.089857 +170.98 0.606038 +176.0468 2.151361 +179.0339 4.688588 +181.0495 7.058548 +182.9441 43.528641 +183.9519 77.367612 +186.9754 3.442688 +191.0337 1.950658 +193.0497 6.495552 +194.0575 1.653404 +196.9709 7.27717 +198.9754 0.416781 +209.0445 1.664558 +209.081 1.627095 +211.9467 5.522037 +226.9703 14.874416 +229.9575 14.8471 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +70.0651 0.294022 +78.0336 0.108071 +79.0542 0.287423 +80.0494 11.173712 +82.0651 0.473044 +84.0807 14.093158 +89.0385 0.146622 +90.0463 0.280752 +91.0541 0.617395 +92.0494 2.1501 +93.0571 0.465716 +93.0697 0.146312 +94.065 0.787541 +95.0491 0.320285 +96.0443 0.559821 +103.0541 0.753518 +104.0494 0.244396 +105.0698 1.396492 +106.065 28.109985 +110.06 0.653824 +115.0541 4.455575 +117.0571 64.003712 +118.065 0.751088 +119.0727 0.108165 +120.0806 14.379517 +130.065 100 +131.0728 1.806413 +132.0806 53.92478 +134.0962 0.127396 +163.1227 5.059167 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03154000000904489 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0102 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +53.0024 3.729276 +53.0386 5.219924 +55.0179 23.749458 +57.0335 19.365147 +58.0287 3.574369 +61.0396 5.874074 +65.0385 8.053394 +84.0443 8.768622 +85.0283 25.957104 +94.0413 9.566172 +97.0284 33.024404 +121.0394 5.489904 +129.0102 100 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03933599998617865 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0038 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +51.0231 0.990969 +52.0183 1.597313 +53.0023 4.72217 +57.0136 1.317677 +65.026 3.333941 +65.0386 6.941704 +67.0178 3.478399 +68.9946 3.168463 +68.997 3.594569 +75.0229 1.940792 +76.0182 16.814274 +77.026 1.686537 +78.0337 4.372765 +80.013 1.158125 +93.0208 1.652435 +98.0361 1.511443 +104.0131 6.422124 +116.99 1.448159 +120.018 3.464758 +120.9809 1.016574 +122.0235 1.064875 +130.0222 1.00953 +132.0182 100 +140.0495 11.753545 +142.9894 0.946133 +144.0181 5.981818 +146.9809 12.992284 +158.0399 3.181321 +158.9807 3.311914 +159.0165 5.688429 +161.0206 1.832896 +164.9911 4.863274 +166.9871 17.483455 +169.0323 1.356475 +174.9754 3.670264 +174.987 22.785134 +176.008 25.490146 +178.987 58.940246 +182.0339 7.906286 +189.0386 7.972365 +194.9818 4.725189 +207.0415 10.542981 +210.0284 0.784233 +217.0022 0.818 +222.9772 5.95476 +224.9905 0.82605 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01697199996897325 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1415 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +63.0228 0.198115 +67.0542 0.134645 +69.0698 0.702672 +72.9839 0.113662 +79.0542 0.12308 +84.0807 0.330219 +89.0385 3.618683 +90.0463 0.592447 +92.0494 0.287692 +93.0571 0.104598 +94.0651 2.198977 +95.0491 0.614738 +98.0965 0.202972 +98.9995 1.479428 +105.0447 0.184177 +106.0651 1.142349 +119.0602 0.240219 +120.0444 0.128821 +125.0153 100 +132.0443 0.226056 + +# SampleName = Amiodarone +# InChI = InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +# InChIKey = IYIKLHRQXLHMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034211999945910065 +# MSLevel = MS2 +# IonizedPrecursorMass = 646.031 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000001000000000000000000000000010111010000011000110001011101111110100010011101001010011001011111111011111111111111000000000000000000000000000 +58.0652 0.367323 +86.0964 0.66829 +100.1121 1.273366 +646.0308 100 + +# SampleName = Bromofenoxim +# InChI = InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+ +# InChIKey = XTFNPKDYCLFGPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01685600000200793 +# MSLevel = MS2 +# IonizedPrecursorMass = 457.8629 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000100000000010000001000000110000001010000001010000110000001000010000010000010010111100100111100110111110101010001111011111000000000000000000000000000 +78.9189 10.238752 +123.0089 0.628343 +153.0068 0.391403 +183.0047 100 +273.8511 54.641164 + +# SampleName = Amiodarone +# InChI = InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +# InChIKey = IYIKLHRQXLHMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034211999945910065 +# MSLevel = MS2 +# IonizedPrecursorMass = 646.031 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000001000000000000000000000000010111010000011000110001011101111110100010011101001010011001011111111011111111111111000000000000000000000000000 +89.0385 1.932852 +91.0542 4.457612 +95.0491 1.871261 +100.1121 38.867764 +103.0545 14.347022 +115.0543 4.576019 +118.0413 4.140133 +128.0619 2.658497 +131.0492 79.249119 +145.0283 2.994166 +159.044 100 +165.0698 22.57384 +168.057 1.968315 +171.044 13.914179 +176.0619 4.549896 +178.0779 4.513845 +179.0489 4.549966 +179.0856 4.011576 +183.0804 2.202289 +189.0703 3.132052 +191.0851 4.582496 +192.0569 44.333358 +193.0647 11.269851 +201.0908 15.859275 +202.0777 3.774888 +205.0647 43.084265 +206.0725 10.574832 +217.9226 15.845035 +218.0725 11.897002 +219.0804 17.567143 +220.0517 4.335141 +221.0598 33.289814 +231.0804 13.680961 +232.0516 2.476667 +232.0881 2.226376 +233.0597 13.881444 +234.0678 19.118715 +235.0753 11.470161 +243.0806 2.642119 +245.0592 3.391867 +246.0677 3.7498 +247.0752 33.954391 +248.0832 11.255972 +249.0549 4.577954 +250.0624 2.431334 +258.068 3.003825 +259.0749 4.047608 +261.0548 7.534851 +263.0707 2.06448 +272.9404 4.36543 +275.0703 23.805294 +276.0782 3.92227 +289.0863 3.732751 +333.948 4.124863 +346.9561 13.7821 +372.8225 10.044203 + +# SampleName = Amiodarone +# InChI = InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +# InChIKey = IYIKLHRQXLHMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034211999945910065 +# MSLevel = MS2 +# IonizedPrecursorMass = 646.031 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000001000000000000000000000000010111010000011000110001011101111110100010011101001010011001011111111011111111111111000000000000000000000000000 +89.0387 2.418974 +91.0542 4.11034 +93.0082 2.628694 +95.049 4.421885 +100.1119 8.680982 +102.0463 4.630092 +103.0544 20.117147 +115.0541 12.439666 +128.062 3.244661 +131.0492 100 +159.0442 54.884536 +163.0539 10.184167 +164.0619 5.049878 +165.07 43.0912 +168.0568 3.127823 +176.0619 13.572757 +178.0774 16.644131 +179.0491 5.424818 +189.0697 11.727255 +191.0856 17.212824 +192.0571 44.824724 +193.0645 5.176469 +201.0908 2.371987 +202.0776 5.553434 +203.0853 2.582071 +205.0649 48.238198 +206.0723 4.256872 +217.9219 4.97083 +218.0726 18.642318 +219.044 2.778346 +219.0803 13.498531 +221.0595 18.789966 +231.0805 4.74534 +232.0515 2.243929 +233.0605 3.304421 +234.0679 5.345805 +235.0756 3.118024 +245.0603 2.694702 +247.0755 31.040098 +258.0673 3.388731 +275.0706 5.395947 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030608000031406846 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0466 +# NumPeaks = 50 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +79.0542 0.130597 +91.0539 0.565745 +106.0651 64.49827 +114.0007 1.29453 +118.0409 0.551607 +118.0649 0.57944 +119.0491 0.316472 +121.0106 0.361671 +127.0324 0.334433 +128.0492 0.14702 +134.0002 0.343283 +134.0603 0.325164 +144.0115 0.696723 +145.9825 0.170862 +146.06 0.75942 +159.9795 0.47118 +160.9939 0.110166 +161.0709 0.799121 +162.0372 0.161443 +163.0867 0.312669 +164.0529 0.968387 +174.055 100 +177.9723 13.266366 +178.032 2.619892 +189.9722 0.536975 +190.032 0.139909 +190.0975 0.791819 +191.0399 11.735974 +191.0815 6.828596 +192.0477 22.573284 +200.053 0.252561 +201.0061 0.321843 +205.9913 0.99892 +207.0587 0.528276 +215.0636 0.429653 +218.0271 0.111136 +225.0482 0.776902 +232.9783 1.43314 +243.0585 1.337004 +251.0404 0.310001 +259.0536 0.303932 +260.0853 2.889323 +277.0206 0.337951 +279.0358 0.552387 +295.0307 0.292064 +305.0147 0.49584 +305.9983 0.4088 +307.0305 0.377511 +323.0254 2.767043 +351.0199 1.556398 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04326800001308584 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.9988 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +159.9726 24.833449 +160.9566 0.105773 +215.9987 100 + +# SampleName = Thiazopyr +# InChI = InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 +# InChIKey = YIJZJEYQBAAWRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03411599999481041 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.1004 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000000000000010011000000010001011010000100001001110100000110001100100111101001010000010011001101001011001111111111111000000000000000000000000000 +58.9949 0.434093 +60.0028 0.382184 +61.0106 45.421645 +73.0646 0.740142 +75.0262 5.647093 +76.0214 1.906916 +174.071 0.411162 +192.0816 0.445237 +201.0818 1.082099 +202.0656 1.125919 +204.0608 0.217105 +206.0642 0.316096 +208.0567 0.362555 +209.0704 0.29733 +217.0574 0.83931 +219.0384 0.25921 +221.0879 0.943835 +222.072 15.881448 +224.0675 2.064162 +229.0767 4.019028 +230.0106 0.219481 +231.0685 0.768264 +233.0525 0.361695 +234.0593 0.89621 +235.0328 0.406169 +235.0673 1.1317 +237.0625 1.83556 +238.0467 1.125169 +238.0708 0.208037 +239.044 0.345644 +239.0784 1.349559 +239.0982 0.249421 +242.0481 0.21545 +242.0782 0.852238 +245.0518 0.310978 +247.0332 1.049145 +247.0477 0.386278 +247.0687 0.243213 +249.083 12.061225 +250.0671 17.120266 +251.0625 0.832543 +252.0156 0.736695 +252.0618 0.587632 +253.0238 0.416544 +253.0577 1.056205 +253.0942 1.318966 +255.0191 0.819448 +255.0493 0.306423 +256.0034 0.279045 +256.0572 0.948067 +257.0342 0.253796 +257.0554 0.26154 +257.0711 4.50099 +258.0061 0.267694 +261.0847 0.415513 +262.0546 1.022511 +263.0623 2.150295 +263.0983 0.340358 +265.0578 13.955388 +267.0387 0.939276 +267.0733 0.393509 +269.0891 12.153111 +271.0139 0.989728 +271.0686 3.070525 +272.0221 2.803919 +272.0687 5.96305 +273.0287 0.364503 +274.0558 0.239973 +275.0257 8.694297 +275.0429 1.464708 +276.0333 14.771449 +277.0601 1.298024 +277.0777 10.137633 +279.0735 0.408047 +280.0105 2.046322 +281.0545 0.406782 +282.0448 0.249542 +282.0599 0.374478 +283.0145 2.178309 +283.0494 0.205547 +283.0683 0.828894 +283.1049 0.802601 +285.0494 1.875081 +285.0639 22.846238 +287.0452 1.687652 +288.0294 3.837755 +290.984 0.759406 +291.0203 0.981207 +293.054 0.398057 +295.0338 1.015138 +297.0665 2.941825 +297.0839 32.283469 +299.0092 3.858366 +300.0168 18.605109 +300.0634 5.606727 +302.0126 0.315317 +303.0204 36.129201 +305.0379 0.419897 +305.0546 1.446218 +306.0076 3.427056 +307.015 1.049729 +307.0322 0.260331 +309.0859 1.857025 +311.0995 2.0054 +314.0322 2.748317 +315.0404 17.224716 +315.0945 1.065184 +317.0903 26.713827 +319.0153 20.103638 +322.0574 4.094361 +324.0175 0.804441 +325.061 8.689946 +327.039 0.668349 +327.0565 3.60565 +333.0503 0.279192 +334.0385 4.010224 +335.0465 100 +337.0805 7.443951 +337.0957 0.65896 +345.0676 1.957166 +357.0873 7.278205 +377.0936 57.790619 +397.0997 24.762473 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04326800001308584 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.9988 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +123.9958 0.386436 +159.9726 67.483878 +160.9565 0.357628 +215.9987 100 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027996000085295236 +# MSLevel = MS2 +# IonizedPrecursorMass = 703.3825 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +97.0044 2.119151 +98.0122 25.826976 +99.02 0.540209 +116.0507 0.117605 +126.0309 0.187473 +139.0512 0.349562 +153.0672 0.455419 +154.0752 0.104111 +155.0826 100 +168.0817 0.354118 +182.0936 0.151209 +193.077 0.316467 +195.0927 4.580188 +230.0698 0.38928 +287.1403 0.577896 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04326800001308584 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.9988 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +88.0194 0.142013 +123.9959 5.100511 +124.98 0.121228 +149.975 0.12239 +159.9726 100 +160.9564 1.094959 +185.9518 0.397129 +215.9988 10.993566 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01746399993862724 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.2544 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +56.0496 69.571226 +57.0699 9.996502 +72.0444 41.711462 +74.0601 100 +74.0964 68.570776 +100.0757 14.787946 +110.0599 1.534995 +115.0542 2.715749 +120.0443 4.620178 +120.0809 0.722807 +130.0652 3.903243 +132.0445 9.437986 +134.0601 0.802784 +136.0394 1.611658 +142.0652 0.421965 +146.0601 3.906354 +148.0393 42.949121 +150.0551 5.702699 +158.0602 2.107191 +160.0394 0.795502 +160.0761 0.494917 +162.0185 1.46501 +162.0551 0.654383 +170.0602 0.512017 +172.0396 1.462698 +174.0549 0.392225 +176.0707 2.859284 +186.0551 7.356982 +204.0654 0.681948 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01746399993862724 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.2544 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +56.0496 45.898534 +57.0699 6.579483 +72.0444 28.206534 +74.06 100 +74.0964 69.22731 +100.0757 25.483151 +115.054 0.880027 +120.0809 0.438408 +130.0652 1.392699 +132.0444 2.853231 +134.06 0.535507 +136.0395 0.549635 +142.0652 0.326099 +146.0601 2.247164 +148.0394 25.352034 +150.055 3.725263 +158.0603 1.546601 +160.0394 1.026763 +160.0758 0.487188 +162.0184 0.445519 +162.055 1.343941 +170.0604 0.424682 +172.0394 1.02745 +174.0548 1.823476 +176.0706 6.466798 +178.05 1.630882 +186.0551 8.463848 +188.0703 0.342638 +190.0496 1.247115 +198.0556 0.40725 +204.0657 4.410416 +216.0656 3.871978 +233.0922 1.048442 +251.14 0.341328 + +# SampleName = Fenamidone +# InChI = InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1 +# InChIKey = LMVPQMGRYSRMIW-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00916400000505746 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1165 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000010101001000001011111010000100011111100000000100010100001011110110100000101010000111100111100101010111111000000000000000000000000000 +65.0386 5.679319 +74.0058 1.488454 +77.0384 0.201165 +91.0324 0.250443 +92.0494 100 +103.0542 20.457283 +105.0333 0.140832 +109.076 0.103751 +120.0807 6.699015 +131.0491 1.883853 +133.0635 0.564051 +133.076 0.978922 +134.0712 2.975481 +138.0371 0.932291 +143.0274 1.08131 +146.0599 0.308204 +148.0756 0.381537 +150.0242 0.47317 +150.0373 0.163326 +151.0574 0.492704 +158.0714 0.322097 +161.0709 4.114065 +165.0481 14.809758 +170.0963 1.517815 +191.0635 0.657705 +193.0794 0.875095 +194.0964 2.284565 +195.0917 0.40445 +205.0432 0.111861 +205.0796 0.427904 +211.1229 7.158078 +219.0585 0.482497 +219.0914 0.338368 +220.0997 0.368994 +221.0743 3.291408 +221.095 0.490646 +221.1074 1.956284 +222.0914 3.664735 +222.1144 0.415327 +224.0944 0.272502 +236.1182 77.722064 +237.0483 0.134787 +239.1178 3.393961 +252.0714 0.490461 +264.1131 4.112376 +265.1209 0.536057 +267.095 4.261157 +280.0656 0.134305 +284.122 0.218562 +295.0901 0.455085 +312.1167 1.217272 + +# SampleName = Celiprolol +# InChI = InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) +# InChIKey = JOATXPAWOHTVSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01746399993862724 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.2544 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000001000000000001000001010011000100110011000010100100010100110111011010010001100011101001111111010111111111111111111000000000000000000000000000 +56.0496 21.358386 +57.0699 2.713442 +72.0444 4.905432 +72.0808 1.002441 +74.0601 100 +74.0964 57.563878 +86.0965 0.174468 +100.0757 26.616263 +112.1123 0.212735 +130.1227 1.886806 +132.0444 0.177996 +146.0599 0.180691 +148.0393 1.665569 +150.0553 0.52558 +160.0393 0.201502 +160.0753 0.317468 +172.0395 0.187355 +174.0549 1.153664 +176.0706 3.680821 +178.0498 2.072142 +186.0552 3.229298 +188.0706 0.373182 +189.0663 1.032969 +190.05 0.460943 +198.0548 0.30018 +204.0657 22.499393 +209.1286 0.760346 +216.0657 24.027456 +233.0923 27.22277 +234.0765 0.556769 +247.1446 0.882831 +251.1028 34.079687 +251.1391 28.692145 +263.1393 1.416781 +264.1707 0.167563 +277.1548 3.592893 +282.1815 0.827745 +289.1546 2.926767 +306.1814 3.212065 +307.1654 4.036974 +324.1917 1.274016 +380.255 0.178483 + +# SampleName = Thiazopyr +# InChI = InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 +# InChIKey = YIJZJEYQBAAWRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03411599999481041 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.1004 +# NumPeaks = 181 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000000000000010011000000010001011010000100001001110100000110001100100111101001010000010011001101001011001111111111111000000000000000000000000000 +58.995 2.648143 +60.0028 1.862434 +61.0106 89.210487 +73.0647 0.847829 +75.0262 3.739304 +76.0215 2.407809 +129.0697 0.96885 +154.0649 0.457327 +155.06 0.482953 +155.0725 0.517152 +158.0397 0.518418 +172.021 0.504042 +174.0709 3.383661 +181.0753 0.590499 +186.0583 0.765983 +192.0277 0.488153 +192.0816 6.516862 +194.0773 0.590342 +198.0179 0.435664 +199.0466 0.606372 +199.086 0.532309 +201.0818 4.665722 +202.0657 2.699988 +203.0615 0.537486 +203.074 0.450396 +204.0613 0.653603 +205.0228 0.467836 +206.0649 3.617702 +207.0727 0.527967 +208.0567 0.652995 +209.0703 0.666708 +210.0521 1.861719 +211.0135 0.601655 +211.0318 0.38225 +215.061 0.810507 +217.0569 2.825494 +218.0644 0.463981 +219.038 2.717007 +220.0576 0.456593 +220.0766 0.486771 +221.088 5.872211 +222.0721 27.924728 +223.0676 1.641281 +224.0208 0.426527 +224.0678 5.409828 +225.0286 1.995372 +226.0125 0.406782 +226.0365 0.739673 +228.063 0.495772 +229.0227 0.826837 +229.0769 6.533635 +229.9873 0.460495 +230.0121 1.267937 +230.0438 0.704699 +231.0686 0.601899 +232.0101 0.591396 +234.0597 3.540707 +235.0131 2.023925 +235.0333 0.953457 +235.0675 3.745493 +236.9924 1.143272 +237.0628 4.39355 +238.0368 0.481685 +238.0467 3.748578 +238.0712 0.615758 +239.0438 2.424294 +239.0785 1.659403 +240.0293 0.404302 +241.023 0.725961 +242.0477 1.13803 +242.0783 2.831689 +242.9814 0.526104 +244.027 0.81003 +245.0526 2.946567 +246.9945 0.709911 +247.0328 3.932872 +247.0473 1.105458 +247.0687 0.731164 +248.0021 1.665813 +249.0829 23.574046 +250.0199 0.86147 +250.0671 14.308359 +251.0085 0.500518 +251.0623 4.39182 +251.0787 1.650779 +252.0158 3.746213 +252.0623 0.676429 +252.9995 0.614326 +253.0232 3.344164 +253.0581 2.504536 +255.0193 6.472589 +255.0368 0.876478 +255.0492 0.703026 +256.0037 5.437714 +256.0272 0.87965 +256.0573 3.204851 +257.034 0.607284 +257.056 0.580142 +257.0708 3.702784 +258.0066 5.190387 +259.0143 0.971328 +260.0041 0.719683 +261.0837 0.567993 +262.0542 0.721299 +262.9891 1.674903 +263.0626 3.178297 +263.0986 0.847819 +265.0448 1.243277 +265.0579 23.767647 +266.0319 0.522606 +267.0387 3.060283 +267.0734 0.737828 +268.0231 2.013925 +268.0375 0.95345 +269.0186 1.151806 +269.0892 20.369143 +270.0402 0.571084 +271.0142 10.746767 +271.0683 8.496857 +271.9858 1.77863 +272.0221 11.137751 +272.0691 5.098478 +274.0175 0.664649 +274.0562 0.57845 +275.0257 53.300303 +276.0334 51.174616 +277.0599 2.029175 +277.0777 7.173138 +279.0736 0.901263 +280.0109 7.308696 +280.041 0.571827 +281.0541 0.496278 +282.0435 0.80485 +282.06 0.511183 +283.0144 9.790558 +283.0307 0.859527 +283.068 0.610424 +283.1046 0.852072 +285.0494 4.360362 +285.064 20.503043 +287.0449 5.528978 +288.0296 13.640997 +289.0241 2.349502 +290.9836 5.101849 +291.0204 4.069042 +291.9932 0.520057 +293.0544 3.144675 +295.0336 1.815453 +295.0697 0.498119 +297.0665 2.293729 +297.0839 24.567546 +299.0092 19.570308 +300.017 58.839529 +303.0205 94.978384 +304.0119 1.921223 +305.0356 1.514548 +305.0547 2.684399 +306.0074 7.419156 +307.0153 1.918337 +307.0328 0.564461 +307.0502 0.647429 +309.0854 0.799557 +311.0995 1.599068 +314.0324 4.430255 +315.0405 27.302368 +317.0902 10.344065 +319.0154 63.125562 +321.0303 0.45237 +322.0582 4.645621 +324.0177 1.595366 +325.0616 6.363812 +327.0392 1.473786 +327.0568 6.499782 +333.0501 0.734891 +334.0387 2.546438 +335.0466 100 +337.0813 4.195704 +345.0682 0.570772 +357.0871 2.617852 +377.0935 14.600591 +397.0991 2.726874 + +# SampleName = Tetrachlorophthalic acid +# InChI = InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16) +# InChIKey = WZHHYIOUKQNLQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04326399999854402 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.8634 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000010010100110001010001000100101001111000000000000000000000000000 +212.8838 100 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016848000029767718 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.1595 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +55.0541 0.353252 +56.0493 0.123944 +57.0571 0.120772 +72.0806 29.119672 +98.0599 7.005088 +114.1276 0.460695 +116.0704 100 +117.1018 0.45715 +125.107 0.155039 +144.0653 4.864065 +154.0118 0.41489 +158.1174 5.032573 +180.0275 64.957936 +186.1122 0.380162 +195.0381 0.136127 +197.054 67.189083 +296.1224 21.267331 +322.1016 2.644982 +340.1122 1.118803 +382.159 1.019156 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01186400004371535 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.131 +# NumPeaks = 213 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +68.0494 0.39728 +69.0335 0.119013 +77.0385 0.127003 +79.0543 0.389523 +83.049 0.156695 +89.0384 0.955072 +90.0462 0.146437 +91.0542 5.575942 +93.0698 0.365864 +94.065 0.115544 +95.0491 0.558027 +98.9995 0.326591 +103.0542 0.999033 +104.062 0.135062 +105.0334 0.126504 +105.0698 1.31551 +106.0651 0.13664 +107.049 0.966067 +109.0647 0.171264 +113.0151 0.132983 +115.0541 2.160505 +116.0619 1.699578 +117.0571 0.325141 +117.0697 2.361244 +118.0412 0.175947 +118.065 2.583576 +118.0774 0.663369 +119.0491 0.951328 +119.0728 1.207888 +119.0855 0.419191 +120.0567 0.612716 +121.0647 2.712107 +122.0601 0.442752 +122.0725 0.122586 +123.044 0.485786 +124.0759 0.190604 +125.0152 100 +127.054 0.130077 +128.0619 3.327423 +129.0698 3.505597 +130.0652 0.559459 +130.0777 0.214725 +131.0492 2.523708 +131.0728 0.379724 +131.0856 0.963833 +132.0445 0.411033 +132.0571 0.669484 +132.0807 0.32076 +133.0521 0.482562 +133.065 0.594172 +134.06 0.772521 +135.044 2.243963 +135.0803 0.18198 +136.0519 0.318564 +136.0757 1.814833 +137.0596 1.091506 +138.0676 0.118238 +138.9945 1.495113 +139.0312 0.101703 +140.026 3.182707 +141.0697 0.133054 +143.0728 0.61463 +144.057 1.283834 +144.0808 1.689006 +145.0647 3.651254 +145.0885 0.453068 +146.06 2.081343 +146.0725 2.402875 +147.0441 1.231954 +147.0678 1.646901 +147.0803 0.126337 +148.0518 6.554515 +148.0756 1.486661 +149.0152 0.857629 +149.0596 1.502092 +149.0838 0.133076 +149.096 0.147123 +150.0548 2.485885 +150.0675 2.037108 +151.0753 0.714947 +152.0023 0.187906 +152.026 1.610724 +153.0341 0.367245 +155.0493 0.106279 +155.0603 0.619229 +156.0571 0.103689 +156.0805 0.155854 +157.0646 1.045294 +158.0599 0.127361 +158.0727 0.907538 +159.0442 0.375877 +159.0678 0.556344 +159.0804 0.425228 +160.0519 0.448488 +160.0758 1.171053 +161.0597 1.11206 +161.0835 0.435804 +161.096 1.004584 +162.0548 1.351414 +163.031 0.111207 +163.0627 0.36106 +164.0705 7.308333 +165.0702 0.451023 +165.0783 4.08587 +166.0775 0.118434 +170.0599 0.315254 +172.0517 0.214003 +172.0756 0.914257 +173.0598 0.11392 +173.0836 1.059881 +174.0674 0.590184 +174.0912 0.127223 +175.031 0.130857 +175.0754 0.458459 +176.0705 1.838512 +177.0783 1.471251 +178.0778 0.604464 +178.0858 0.142489 +179.0854 0.688087 +180.021 0.316889 +180.0934 0.146052 +184.0757 0.31873 +185.0835 0.118505 +187.0754 0.57159 +188.0705 0.316745 +188.107 0.814807 +189.0697 0.325223 +189.078 0.168411 +189.0911 0.504616 +190.0777 0.483284 +191.0855 0.946374 +192.0931 0.321035 +193.065 0.111099 +193.1016 0.332908 +194.0725 0.381546 +195.0801 0.325722 +197.0957 0.352531 +199.0308 0.180277 +200.038 0.119586 +201.0469 0.306904 +202.0778 0.673441 +202.0862 0.12795 +203.0853 1.457391 +203.0936 0.134433 +204.0933 1.025156 +204.1023 0.935048 +205.1011 0.953619 +206.0815 0.175604 +206.1092 0.387653 +207.0804 1.175495 +208.0882 1.653346 +209.0961 0.443342 +212.0388 0.394947 +213.046 0.784635 +215.026 0.107925 +215.0855 1.240796 +216.0931 1.141407 +216.1022 0.120385 +217.1014 0.724064 +218.0735 0.103215 +218.0972 0.109826 +218.1094 0.412264 +219.0805 0.467403 +220.0879 0.14057 +221.0961 0.935103 +224.0832 0.151636 +225.0468 0.671622 +225.0909 1.878955 +226.0539 0.523034 +228.0338 0.486674 +228.0575 0.164722 +229.0415 1.516852 +230.0497 0.119536 +231.0568 0.172547 +231.0806 0.528078 +232.0881 0.535085 +233.0961 0.922993 +235.0992 0.364452 +236.1071 0.735238 +237.0913 0.686416 +239.0621 0.327689 +240.0339 0.306138 +241.0411 0.686058 +242.0491 0.377874 +242.0737 0.304577 +243.0569 1.280712 +243.081 0.137809 +244.0881 0.559513 +248.119 0.136262 +251.0625 0.432535 +253.042 0.127037 +253.0652 0.10562 +254.05 0.112852 +255.0565 0.52676 +256.0528 0.144942 +256.0651 0.565221 +257.0362 1.077186 +258.0685 0.323308 +259.0516 0.219806 +260.0596 0.154308 +261.0908 0.412825 +264.1024 0.157787 +267.0564 0.210356 +268.065 0.142091 +270.0678 0.355672 +271.0519 0.592068 +272.0596 0.712633 +279.0572 0.706626 +280.0647 0.11389 +283.0891 0.170104 +288.0788 0.88906 +298.0631 0.370889 +300.0786 1.025452 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03515199995263174 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.145 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +57.9756 0.801206 +83.0502 1.78961 +97.0043 3.079397 +98.0611 0.130831 +124.0767 0.113677 +126.056 0.450381 +139.051 0.642217 +141.0054 0.967341 +141.0669 0.29359 +142.013 2.001253 +151.9975 60.596333 +167.0824 0.735222 +167.9926 0.499373 +180.0288 7.259841 +193.024 4.934393 +208.0601 0.146984 +221.019 1.603534 +234.0756 1.459165 +243.0949 0.197001 +262.0581 0.120419 +277.0327 9.323413 +277.0815 60.606751 +320.0873 100 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0032160000387193577 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1482 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +58.0651 1.72819 +84.0808 0.496722 +98.0964 1.452729 +112.112 28.280724 +214.0166 3.754746 +285.091 0.30318 +297.0897 0.203538 +340.1334 0.121941 +342.1483 100 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016848000029767718 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.1595 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +55.0541 0.711027 +57.0573 0.339375 +72.0806 39.002846 +83.0289 0.302311 +98.0599 15.301801 +114.1276 0.313287 +116.0704 52.421982 +117.1019 0.104927 +125.1071 0.258653 +127.0009 0.741736 +144.0655 0.111899 +154.012 0.903595 +158.1175 0.482341 +180.0275 100 +195.0383 0.100513 +197.054 10.393377 +296.1224 0.368216 + +# SampleName = Thiazopyr +# InChI = InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 +# InChIKey = YIJZJEYQBAAWRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03411599999481041 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.1004 +# NumPeaks = 303 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000000000000010011000000010001011010000100001001110100000110001100100111101001010000010011001101001011001111111111111000000000000000000000000000 +58.9949 11.699597 +60.0027 13.104763 +61.0106 100 +62.9699 1.199262 +68.9792 0.738368 +73.0646 0.587463 +76.0213 1.135808 +107.9712 1.123333 +114.0336 1.071345 +115.0537 1.34412 +128.0492 1.116672 +128.0618 6.782998 +129.0696 3.784447 +133.0445 5.17057 +134.0398 0.96445 +136.9925 1.096258 +139.0006 3.245023 +140.0493 5.444028 +142.0649 1.510433 +145.0645 2.864461 +146.0056 6.003649 +146.052 0.912489 +147.0599 4.4336 +148.0554 2.812496 +151.9959 1.235809 +152.0303 1.335927 +152.0495 0.823228 +153.0041 1.202385 +154.0649 12.605103 +155.0601 6.508234 +155.0724 2.717977 +156.0677 1.305323 +156.9916 0.761024 +158.0208 2.473914 +158.0395 2.742756 +159.0347 0.993336 +159.0474 2.935658 +160.0557 4.810363 +161.0161 1.090175 +161.0505 0.63115 +163.9956 4.545429 +164.9914 1.439159 +165.0253 3.782307 +166.0117 5.295982 +167.0608 1.360794 +168.0051 1.24018 +170.0063 0.910843 +170.0209 1.299452 +170.0597 1.589892 +172.0209 3.144575 +172.0551 4.676089 +173.0166 5.193102 +173.0504 4.353274 +173.0702 1.263396 +174.0588 1.057809 +174.0709 12.92674 +175.0662 1.438267 +175.0786 0.999616 +177.0036 2.859289 +177.0449 0.96394 +177.9989 2.752399 +178.0115 5.021947 +178.0656 2.531102 +179.0067 1.486106 +179.0409 3.164908 +179.0535 2.277749 +180.0614 1.362282 +181.0755 1.517164 +181.9867 2.539166 +182.0076 1.255685 +182.0406 0.878704 +182.9943 3.286876 +183.055 1.17007 +184.0023 10.302532 +184.0227 4.466535 +184.0433 0.73216 +184.0554 1.479582 +185.0166 1.044498 +185.0308 2.904318 +186.0179 5.292896 +186.0584 6.63777 +187.0315 0.679072 +187.0659 1.376845 +187.9965 0.948414 +188.0503 4.863192 +189.0378 2.435487 +189.0467 2.646045 +190.0117 1.262389 +190.0458 4.872833 +191.0072 2.497947 +191.0409 11.417221 +192.014 0.669052 +192.0276 3.664868 +192.0482 0.767073 +192.061 1.105963 +192.0813 9.50681 +193.021 9.616557 +193.0763 4.428775 +194.0068 1.27704 +194.0773 2.896488 +195.0018 1.083681 +195.016 8.196959 +195.9897 6.07978 +196.0023 1.517995 +196.9973 3.184063 +197.0098 2.909084 +197.0511 6.254502 +198.0057 7.493272 +198.018 2.69129 +199.047 2.884132 +199.0661 3.203928 +199.0859 1.108825 +200.0737 3.371207 +201.082 5.7724 +201.9927 7.28469 +202.0658 3.516694 +202.9999 14.396026 +203.0417 3.045524 +203.061 3.145286 +204.0156 8.337995 +204.0288 2.916443 +204.0614 2.471469 +204.9858 1.390333 +205.0229 9.973342 +205.0569 4.355131 +206.0648 12.36982 +207.0369 1.27148 +207.0728 1.512741 +207.9882 0.674429 +208.0025 13.319856 +208.0565 1.459365 +208.9976 13.245572 +209.0434 1.029316 +209.0524 1.391437 +210.0056 1.836985 +210.0381 2.827796 +210.052 6.146609 +211.0129 3.785251 +211.0326 5.781055 +211.0469 5.127816 +212.9929 4.827606 +213.0267 14.278791 +213.0461 1.249333 +213.9929 0.775032 +214.0128 1.209279 +214.053 0.949697 +214.9883 18.743481 +215.0079 6.584153 +215.0221 3.922527 +215.0613 1.475505 +215.9964 11.238588 +216.0071 1.756258 +216.0285 0.650773 +217.0219 0.964444 +217.0569 6.771282 +218.03 1.371346 +218.0646 1.137053 +219.0372 6.945054 +219.0724 2.305848 +219.9837 1.208733 +220.0227 1.014373 +220.9912 1.566202 +221.018 7.319732 +221.0321 1.60521 +221.0879 3.471198 +222.0251 2.904587 +222.0401 5.578067 +222.9766 0.922774 +223.0133 15.000716 +223.0471 0.994746 +223.067 2.455088 +223.9848 1.458348 +223.997 4.360065 +224.021 11.229123 +224.0674 1.422838 +224.9921 4.868784 +225.0289 20.842997 +225.0464 1.532962 +225.9802 0.880193 +226.0127 1.220164 +226.0357 3.746673 +226.9882 5.617951 +227.0082 1.579855 +227.0426 4.376007 +227.9955 5.504156 +228.0083 9.30499 +229.004 12.283393 +229.0231 0.816679 +229.0765 2.781952 +229.9875 3.475488 +230.0116 16.154121 +230.0447 4.686025 +231.0016 1.342054 +231.0374 5.800765 +231.0534 3.783144 +231.0717 0.688349 +232.0095 3.204515 +232.0242 0.796356 +232.9785 3.302928 +232.9987 5.215367 +233.0327 7.314567 +233.0518 2.822512 +233.9982 2.015225 +234.0592 4.015749 +234.9942 3.812627 +235.0136 14.675679 +235.0328 2.55012 +235.0479 1.361625 +235.0672 5.123236 +236.0203 1.101129 +236.9925 8.508006 +237.0282 1.471285 +237.0479 1.540839 +237.0624 3.759899 +238.0355 1.706661 +238.0471 1.066349 +239.0428 3.799466 +239.9952 1.393664 +240.0138 1.587797 +240.0282 0.948749 +240.9873 1.102035 +241.0042 1.129765 +241.0233 4.987595 +241.0368 1.688938 +242.0113 5.207475 +242.0456 2.967783 +242.9832 20.641923 +243.0195 37.557576 +243.9905 6.217598 +244.0033 5.965171 +244.0272 7.577971 +244.9984 3.267427 +245.052 2.634349 +245.9871 5.479805 +246.9942 8.329382 +247.0324 0.776248 +247.0483 1.282998 +248.0024 19.526473 +248.015 3.275995 +249.0105 5.348848 +249.0275 0.779554 +249.0829 4.226454 +250.02 0.718195 +251.008 12.953583 +251.0627 0.970696 +252.0168 7.323042 +252.9878 1.558929 +253.0004 4.409605 +253.0234 5.753443 +253.0578 1.2874 +254.0109 2.617527 +255.0194 24.914397 +255.0373 4.060285 +256.0034 9.987078 +256.0269 3.269137 +256.0444 0.784393 +256.0576 1.303732 +256.9982 1.475584 +257.0343 2.886224 +258.0061 2.522077 +259.0136 1.49445 +259.0485 0.915815 +260.003 0.77098 +260.9935 5.525446 +261.0096 3.959587 +261.0291 2.75346 +262.0178 13.639533 +262.9897 6.393402 +263.997 1.780806 +264.9871 3.683137 +265.0586 4.462946 +268.023 0.776094 +269.0186 3.639974 +270.9775 3.900755 +271.0143 71.144667 +271.9853 3.776426 +271.9982 5.772445 +272.0225 5.017393 +272.9937 5.486184 +273.0076 0.887355 +273.028 2.6357 +274.0177 3.7413 +275.0256 61.232095 +276.0334 23.953023 +277.0044 3.437051 +279.0031 3.568868 +280.0097 0.810723 +280.0388 1.483296 +283.0138 2.788899 +285.0641 1.440835 +288.0294 1.57745 +288.9882 0.84144 +289.0242 1.005096 +290.9842 5.302966 +291.0204 14.224716 +293.0527 0.769848 +294.0074 3.046144 +299.0093 27.882265 +300.0168 12.062184 +303.0201 8.652004 +317.0204 4.859734 +319.0153 29.426333 +335.0472 1.248386 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03515199995263174 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.145 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +57.0346 0.126417 +57.9757 100 +67.019 0.10613 +80.9805 0.577283 +81.9757 1.506065 +83.0503 1.635443 +97.0044 6.04151 +120.0254 0.488955 +125.0356 0.104561 +131.9915 1.536061 +134.0411 0.527643 +141.0056 1.741691 +142.0131 1.151388 +151.9976 98.371194 +158.0071 0.427647 +166.0131 0.139087 +167.9928 0.197942 +178.0133 0.946678 +180.0291 1.621317 + +# SampleName = Sulpiride +# InChI = InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) +# InChIKey = BGRJTUBHPOOWDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0487839999436801 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1337 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000101001101011110111011101100101000101011111011110110101111110000111110111011111111011111111111000000000000000000000000000 +61.9706 4.654627 +63.9624 2.332659 +77.9655 0.898309 +78.973 0.900934 +79.9811 32.006011 +92.0506 2.367473 +93.0345 0.235665 +93.9604 0.243431 +107.0503 0.222876 +120.0456 0.408829 +122.0612 1.058053 +139.9937 0.266229 +156.0125 100 +158.028 0.181474 +163.0512 0.137179 +172.0077 0.237936 +184.0073 0.387982 +186.0229 0.965883 +200.0023 0.121442 +261.1482 4.421619 + +# SampleName = Midazolam +# InChI = InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 +# InChIKey = DDLIGBOFAVUZHB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020684000048731832 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.0855 +# NumPeaks = 180 +# MolecularFingerPrint = 000000000000000000100000000000000000010001000000000000000000010010000000000011110010101000000001000110101011001100000011110010000000011011000101100101001011010111101000000000000000000000000000 +54.034 0.437928 +55.0418 0.521537 +68.0495 0.409551 +91.0544 0.271214 +95.0604 4.683006 +102.0465 7.590809 +105.0575 0.949868 +108.056 0.334794 +109.0449 0.525665 +113.0398 0.507701 +115.0543 1.864814 +121.0448 2.991032 +122.0402 0.902455 +123.0354 0.976204 +127.0418 0.534859 +128.0496 7.831092 +129.0574 22.479306 +133.0524 3.34133 +136.0079 0.240452 +137.0154 5.636376 +138.0107 1.046965 +139.006 0.40201 +140.0495 0.370388 +142.0654 1.083387 +143.0731 0.549003 +144.0444 0.312059 +146.0402 1.851168 +146.0601 2.735049 +147.0481 2.497967 +148.0559 3.299946 +151.0427 0.330051 +152.0263 4.799226 +153.045 1.368308 +154.0528 0.788502 +155.0605 2.897739 +160.0559 0.951664 +160.0759 0.338597 +162.0107 5.859147 +162.0353 0.427298 +162.0715 1.176598 +163.0058 3.556265 +163.0182 2.421653 +164.0009 0.946001 +164.0263 7.088886 +165.0701 0.332893 +168.0574 0.363063 +168.0685 0.962199 +169.0762 3.00331 +170.0839 7.208642 +171.0555 0.447649 +173.051 1.971249 +174.059 1.776894 +176.0265 0.511115 +177.0214 1.458731 +177.0574 2.472014 +178.0057 0.266869 +178.0422 1.706742 +179.0377 0.356559 +180.0212 1.808915 +180.057 1.095507 +181.0163 0.342935 +181.0443 0.380356 +182.0529 2.399963 +183.0606 16.293128 +184.0685 5.900103 +185.0716 0.301038 +186.0477 2.898538 +187.0669 0.531931 +189.0215 21.762498 +189.0827 1.999355 +194.0523 0.237698 +195.0796 0.633428 +196.0684 12.123181 +196.0872 1.855592 +198.0717 1.702364 +200.0631 0.52971 +201.0572 0.921715 +202.0654 2.059937 +203.0373 1.5115 +203.0732 4.399312 +204.0451 0.452644 +204.0809 1.547733 +205.0531 2.502681 +208.0559 18.495967 +209.0637 84.385013 +210.0713 3.632869 +211.0795 1.322198 +212.0638 0.345494 +214.078 1.367102 +215.0857 3.003175 +217.0217 7.798933 +220.0761 1.756762 +221.0637 1.446792 +222.0716 33.989994 +223.0794 56.117842 +224.0263 3.303327 +224.0869 2.466111 +226.0664 7.36613 +227.0742 5.773758 +228.0686 0.322554 +229.0763 7.563314 +230.0483 2.750269 +230.0842 3.983087 +231.0377 0.405152 +231.0559 4.287271 +231.0916 1.81459 +232.0324 1.161614 +232.0558 0.488467 +233.0635 1.929695 +234.0712 0.472462 +235.0793 1.178215 +236.0748 1.343593 +236.0873 1.927446 +237.0824 1.200834 +237.0953 2.986282 +238.0417 1.950662 +238.0665 2.355181 +240.0824 0.931132 +241.0216 1.383518 +242.0173 1.127262 +242.0838 1.200414 +243.092 6.003823 +244.0327 15.155037 +245.0405 4.127311 +246.0706 0.337309 +247.0671 0.507959 +248.0745 0.512001 +248.0863 0.401815 +249.0825 94.681345 +250.0903 29.679666 +251.0981 1.933021 +253.0764 1.177494 +255.0692 20.54743 +256.0324 1.374103 +256.0763 0.413629 +256.0876 0.509636 +257.0279 3.870885 +257.0406 3.115816 +258.0483 21.124731 +259.0432 0.349788 +260.0273 0.22674 +261.0825 1.388523 +262.0903 0.425604 +263.0983 4.923902 +264.1062 1.794466 +265.053 9.703512 +268.0328 1.692395 +269.0402 0.415333 +270.0353 0.392722 +270.1027 5.46906 +271.0431 0.860015 +271.1101 2.529523 +272.0523 0.51916 +273.0594 0.969114 +273.0826 3.390509 +274.0901 1.970736 +275.0858 0.468243 +276.0936 6.127136 +279.0687 0.349512 +282.0484 1.212361 +283.0439 4.390757 +284.0514 12.221476 +285.0591 10.81787 +288.0939 1.631068 +289.0303 0.851015 +289.053 16.980054 +289.1007 1.333934 +290.1089 13.251708 +291.1168 100 +297.0592 2.075241 +298.0677 0.304839 +299.0746 1.156356 +304.0633 0.489168 +306.0796 1.314285 +307.0434 5.094823 +309.0592 10.104249 +310.0528 0.428836 +311.0623 3.178056 +325.0777 5.906085 +326.0858 3.479916 + +# SampleName = Tiapride +# InChI = InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) +# InChIKey = JTVPZMFULRWINT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.002247999987048388 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100001101000110111111000100101000001011111011110010101101100000101111111011111011011111111111000000000000000000000000000 +63.9624 75.610352 +78.9859 100 +155.0174 5.294317 + +# SampleName = Fenamidone +# InChI = InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1 +# InChIKey = LMVPQMGRYSRMIW-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00916400000505746 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1165 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000010101001000001011111010000100011111100000000100010100001011110110100000101010000111100111100101010111111000000000000000000000000000 +65.0386 28.755213 +74.0058 1.245189 +74.99 0.407141 +79.0542 0.10698 +85.9694 0.239039 +92.0494 100 +93.0572 0.285285 +95.049 0.344102 +103.0542 17.59539 +104.0494 1.194677 +106.0651 0.104465 +109.076 0.506845 +110.06 0.279497 +118.0524 0.237213 +118.0649 0.227416 +119.0603 0.250311 +120.0807 8.263366 +123.0135 0.192034 +130.0651 0.212004 +133.0634 0.45723 +133.076 3.24069 +134.0712 13.994835 +138.0371 0.68801 +145.076 0.310945 +146.0598 0.378322 +147.0677 0.113127 +148.0758 0.3206 +150.0246 3.888331 +150.0371 0.29407 +151.0575 0.251507 +158.0713 1.867627 +161.0709 0.975808 +162.0372 0.42591 +165.0481 4.249464 +170.0964 0.706533 +176.0402 0.109919 +193.0793 0.43705 +193.0879 0.13361 +194.0964 2.292751 +195.0916 0.450516 +206.0841 0.433244 +207.0673 0.390679 +211.1231 1.343257 +219.0915 0.999156 +221.0744 0.49536 +221.0947 1.339764 +221.1072 0.240299 +222.0913 0.683844 +236.1181 12.151419 +237.0481 0.524238 +252.0716 0.228928 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01014399998666704 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.0709 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +53.0024 0.153144 +53.0387 2.332175 +55.0543 29.544884 +69.0699 12.347664 +79.0542 0.174567 +81.0699 0.228372 +97.1012 100 +106.0289 0.230502 +114.0105 0.429565 +142.0056 7.971231 +143.0134 21.408601 +176.9746 0.216899 +177.9823 1.7386 +201.982 0.38172 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001876000055744953 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2384 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +53.0387 0.239661 +54.0338 0.149423 +55.0544 5.78309 +56.0496 36.733397 +69.07 9.668471 +70.0652 4.329172 +71.0856 0.137457 +72.0808 14.447787 +73.0649 3.336753 +74.0237 6.079615 +79.0544 1.886017 +81.07 7.288813 +96.0809 0.278093 +97.1014 0.210396 +98.0966 100 +102.0551 0.703212 +107.0858 0.971901 +124.1122 9.494168 +130.0866 0.235056 +144.1022 0.217437 +170.1178 0.765054 +172.1337 0.668463 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028076000035071047 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.1547 +# NumPeaks = 134 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +91.0541 0.475978 +119.0491 0.44839 +121.0647 1.457936 +133.0644 0.136818 +149.0598 0.537637 +151.0752 0.150043 +161.0593 0.334944 +162.0912 0.1142 +164.0465 0.115902 +165.0544 0.961944 +177.0546 0.155663 +179.0701 8.094233 +189.0543 0.550979 +190.0624 0.142133 +190.0856 0.159378 +191.0572 0.138387 +191.0702 0.503617 +193.0493 1.033952 +203.0578 0.261074 +204.0654 0.633646 +205.0732 10.237665 +206.081 9.330461 +209.0957 0.112557 +217.0496 0.156073 +218.0717 0.11436 +218.081 1.971276 +219.089 2.099625 +220.0966 100 +221.0962 0.130671 +222.0674 0.121402 +223.0752 0.176234 +224.083 0.159015 +234.0675 0.42407 +235.075 0.369585 +237.0543 0.144225 +237.0911 0.351364 +239.1061 0.176345 +246.0673 0.322993 +247.0753 0.551942 +249.0544 0.291839 +249.0908 0.631346 +250.0625 0.141026 +251.07 0.642746 +252.0783 0.622071 +261.0542 0.349431 +262.0623 0.802658 +263.0698 1.774205 +264.0778 1.533488 +265.0493 0.651768 +265.0855 1.058392 +266.0942 0.173175 +267.065 0.188999 +267.1014 0.689064 +269.1179 0.132272 +274.0619 0.654541 +275.0703 0.651827 +276.0423 0.103485 +276.0783 1.427602 +277.05 0.570534 +277.0857 1.345008 +278.0576 0.17488 +278.0934 0.31745 +279.0653 1.171344 +279.1017 0.585498 +280.0729 4.729413 +281.081 0.746705 +282.0886 0.487584 +289.0495 0.335891 +290.057 0.46852 +291.0649 1.740982 +292.0726 2.289207 +293.0441 0.332906 +293.0806 1.748132 +294.0884 1.111513 +295.0605 1.04782 +295.0962 6.85748 +296.104 0.430242 +297.0753 0.4407 +297.1117 0.370405 +302.0572 0.742133 +303.0653 0.760624 +304.0729 1.112194 +305.0449 0.212417 +305.0803 2.214103 +306.0519 2.279556 +306.0886 0.488813 +307.0597 3.925933 +307.0962 1.84086 +308.0675 1.813643 +308.1041 0.400961 +309.0755 2.088967 +310.0832 3.203704 +311.0913 0.33356 +312.0987 1.082153 +313.1068 0.133801 +317.0446 0.125954 +319.0599 1.833831 +320.0675 0.90847 +321.0756 1.81725 +322.0835 5.244185 +323.0569 1.213197 +323.0912 14.958725 +324.0988 2.048863 +325.1067 5.665331 +327.122 0.529374 +332.0677 1.062529 +333.0753 0.176516 +334.0835 3.578728 +334.1058 0.279101 +335.0549 1.69309 +335.0905 0.869801 +337.0706 1.79385 +337.1068 0.366328 +338.0784 3.446235 +338.1008 0.3496 +340.0935 0.110975 +348.0862 0.306733 +349.0712 0.172302 +349.1075 0.113876 +350.0784 5.917303 +350.0997 0.332081 +352.0936 1.853296 +352.1178 1.345194 +353.1016 17.308058 +355.1175 0.395272 +363.1098 0.166073 +365.1025 2.056096 +366.0971 2.859153 +378.1327 0.16715 +380.113 0.126418 +381.1202 1.467324 +383.113 0.110935 +396.1436 0.304003 +414.1547 0.166694 + +# SampleName = Fluoxastrobin +# InChI = InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +# InChIKey = UFEODZBUAFNAEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015119999829948938 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.0866 +# NumPeaks = 172 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000001000000010000011000011110000001010011110110001100010111110001111100111100101010011010111111001011011101111111000000000000000000000000000 +64.0182 2.954091 +64.0308 2.562348 +65.0386 23.425764 +66.0464 5.235512 +69.9923 4.386875 +70.0088 0.696575 +72.9839 1.254738 +73.0196 2.32802 +74.015 6.240383 +75.0229 57.153783 +76.0181 3.040914 +76.0307 2.813813 +77.0385 6.293195 +78.0338 9.392633 +79.0178 1.916856 +79.0417 3.010729 +79.0542 0.439221 +80.0495 1.216383 +81.0335 6.749451 +83.0291 2.054281 +84.9839 2.748663 +86.0036 0.437822 +86.9877 1.997546 +86.9995 7.302383 +89.0385 2.076881 +90.0338 31.106995 +91.0416 8.073455 +91.0542 0.645577 +92.0256 10.411335 +92.0494 8.041502 +93.0334 7.329359 +94.0413 6.81992 +95.0291 1.863733 +95.0491 26.471512 +96.0445 3.451263 +97.0521 0.882976 +98.9996 10.019833 +100.0182 1.938174 +102.0338 24.951561 +103.0416 3.862623 +104.0495 2.816885 +105.0335 25.663003 +105.0447 9.514883 +106.0212 1.056775 +106.0288 7.754256 +107.0292 12.51955 +108.0442 1.667266 +109.0323 3.298596 +110.9995 13.732689 +111.044 15.129039 +112.0075 1.057446 +113.0397 9.509681 +114.0336 4.865731 +115.0416 7.005682 +116.0368 6.071832 +116.0495 0.90557 +117.0446 5.074686 +117.057 0.533554 +118.0287 2.520167 +118.0522 1.037152 +119.0365 5.998945 +120.0444 45.454954 +121.0323 8.030218 +121.0393 3.944743 +122.04 19.170493 +123.0352 13.543296 +125.0151 0.711806 +128.0023 4.676381 +128.0369 3.374916 +129.0101 47.009759 +129.0447 40.368999 +130.029 11.130124 +130.04 73.221442 +132.0244 9.752012 +132.0442 2.143733 +133.0322 27.349225 +134.0237 0.646297 +134.0401 7.162585 +134.0476 1.024937 +137.0026 2.102132 +137.0272 1.91123 +137.0469 1.817837 +138.0105 27.815232 +138.9946 9.624448 +139.0057 68.700466 +140.037 3.409814 +140.9901 9.157617 +141.0445 1.525707 +142.0402 1.069668 +143.0061 0.571966 +143.0366 0.832952 +144.0318 4.418506 +145.0397 10.436451 +146.0234 0.611103 +147.0354 5.252431 +147.0553 3.190829 +147.9949 1.068934 +149.0274 2.239482 +149.0512 0.799385 +150.035 48.349478 +151.0058 1.89413 +151.0428 5.947696 +154.0401 5.231507 +154.9895 1.673559 +155.024 0.510384 +155.0348 0.510936 +157.0396 2.047788 +158.0476 0.806546 +159.0354 6.111284 +160.0269 0.961661 +160.0432 18.914296 +161.0271 9.499651 +161.0344 2.497845 +162.0351 1.734201 +162.0424 1.829432 +163.0057 1.015687 +163.0429 0.432505 +163.05 0.937139 +164.0011 0.661823 +164.0339 4.268925 +165.0221 0.497669 +165.046 2.000461 +167.0377 0.808436 +168.0011 14.79192 +168.0317 1.632789 +168.0453 0.794713 +169.0396 14.226568 +170.0348 0.785634 +170.0525 2.821667 +172.0506 0.508033 +174.0458 1.076208 +175.0304 7.319897 +176.0382 0.866494 +177.0458 1.611343 +177.0572 4.149552 +178.0299 6.805548 +182.035 0.974513 +183.9961 0.89542 +185.0384 1.05566 +186.0463 0.762617 +188.038 100 +189.0455 0.893121 +190.0412 0.747754 +191.0249 1.703496 +194.0599 2.00402 +195.0326 1.802482 +196.0566 3.040569 +197.0635 3.073881 +202.0523 0.541889 +203.0605 2.866249 +204.0556 0.800789 +205.0407 2.042857 +208.056 1.949573 +215.0608 0.738282 +220.0278 6.492349 +221.0462 2.015916 +222.0587 0.75336 +223.0663 4.658483 +224.0504 2.049465 +225.0585 2.153429 +229.0281 0.852112 +230.0362 5.810881 +230.0715 2.026109 +231.0551 1.468428 +232.0626 1.811017 +239.0361 0.496134 +241.0524 0.505681 +248.0617 2.001761 +250.0537 2.942982 +251.0615 7.291638 +263.0613 2.058106 +279.0565 3.873861 + +# SampleName = Ticlopidine +# InChI = InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 +# InChIKey = PHWBOXQYWZNQIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027871999975559447 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0463 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100000001010110101010001100000101110010011000010011000001101101001011010011101000000000000000000000000000 +129.0329 0.152974 +130.0172 100 +148.0277 0.756307 +174.0235 0.102543 +216.0383 0.139664 +244.0274 6.959997 + +# SampleName = Imidacloprid-guanidine +# InChI = InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +# InChIKey = UEQZFAGVRGWPDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.199997422598244E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0745 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000010000000001011110110111001100001010100110110001100000111110000011010110011000101001101101011010011101000000000000000000000000000 +57.0448 0.16386 +63.0229 0.213245 +72.9837 0.449717 +81.0335 0.386154 +84.0556 11.799612 +85.0635 0.246046 +90.0338 2.298443 +91.0416 0.331395 +98.0713 0.164522 +98.9996 1.169939 +106.0652 0.356518 +108.0443 0.193884 +126.0105 100 +128.0261 0.247875 +132.0556 0.402491 +133.076 5.009258 +144.0211 1.119225 +168.0324 0.468053 +169.0528 1.247422 +175.0978 6.21557 +176.1057 0.186349 +194.048 1.015937 +211.0745 24.836094 + +# SampleName = Iprodione +# InChI = InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +# InChIKey = ONUFESLQCSAYKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02736400006142503 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0407 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000010000000000011011110010101011010011100100100110011100001011110001100001111111100111010111001111111111111000000000000000000000000000 +56.0131 24.349562 +58.0287 0.155689 +74.0236 3.547948 +86.06 0.236854 +98.9842 13.271261 +139.0182 0.204185 +144.9601 0.230099 +152.9974 0.515592 +159.9714 0.14025 +160.9793 0.971519 +161.9872 35.794822 +166.0292 6.500783 +167.0132 3.494768 +171.9715 14.18861 +173.9872 27.721989 +187.9664 24.660211 +191.9977 0.642769 +198.9823 0.133273 +199.9663 1.650047 +201.982 4.502434 +213.9456 0.173474 +216.993 23.901979 +226.9773 3.499742 +244.988 100 +262.9979 0.160309 +287.994 0.462077 + +# SampleName = Iprodione +# InChI = InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +# InChIKey = ONUFESLQCSAYKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02736400006142503 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0407 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000010000000000011011110010101011010011100100100110011100001011110001100001111111100111010111001111111111111000000000000000000000000000 +56.0132 92.189701 +74.0236 8.045617 +86.0601 0.435467 +98.9842 40.370893 +125.002 0.293824 +127.0182 2.81347 +138.0105 1.683552 +139.0057 0.293381 +139.0186 1.791559 +144.9605 0.375718 +145.9683 0.435708 +146.9764 1.048583 +152.9976 4.181433 +159.9715 1.394559 +160.9793 3.939786 +161.9872 88.469329 +162.9711 1.206421 +165.0214 0.608132 +166.0292 9.304342 +167.0132 16.510149 +171.9715 40.24258 +172.967 1.714802 +173.9872 100 +181.0164 0.980121 +187.9664 67.885741 +191.9979 2.225174 +199.9664 5.422327 +200.9977 0.354778 +201.982 7.329173 +213.9453 1.048025 +216.993 25.3305 +226.9773 8.12874 +244.988 61.336857 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01186400004371535 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.131 +# NumPeaks = 218 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +63.0226 0.140264 +68.0495 0.11936 +79.0541 0.135508 +80.0493 0.111533 +83.049 0.331571 +89.0384 0.47209 +91.0542 3.160186 +93.0699 0.327041 +95.049 0.331615 +103.0542 0.471357 +105.0698 1.060887 +107.0491 0.507476 +109.0648 0.177652 +111.044 0.175862 +115.0542 1.379434 +116.0621 0.920336 +117.0698 2.090141 +118.0412 0.12444 +118.065 1.304436 +118.0776 0.305186 +119.0492 0.751358 +119.0729 0.943469 +119.0854 0.432131 +120.0569 0.328712 +121.0647 2.001716 +122.036 0.13464 +122.0602 0.139888 +122.0725 0.116387 +123.0442 0.587855 +124.0756 0.500915 +125.0152 100 +128.0619 2.57885 +129.0698 4.392108 +130.0651 0.377406 +130.0778 0.14029 +131.0492 1.561852 +131.0731 0.410883 +131.0855 1.3581 +132.0569 0.350164 +132.0807 0.158135 +133.0521 0.13526 +133.0646 0.686439 +134.06 0.533835 +135.0441 0.993191 +135.0804 0.382863 +136.0519 0.381424 +136.0756 1.074225 +137.0597 1.198722 +138.9946 1.636246 +139.0308 0.194762 +140.0261 3.757373 +143.073 0.545086 +144.0569 1.11218 +144.0808 2.270884 +145.0648 3.933557 +145.0887 0.384333 +146.06 1.959214 +146.0726 3.060663 +147.0441 0.681268 +147.0678 1.725114 +147.0804 0.513017 +148.0518 5.680818 +148.0756 1.19336 +149.0153 1.053206 +149.0597 1.000383 +150.0549 1.161885 +150.0675 2.219695 +151.0311 0.185132 +151.0753 0.523761 +152.0024 0.386406 +152.0261 1.67511 +153.0344 0.581668 +154.0416 0.635853 +154.0651 0.11117 +155.0602 0.410578 +156.0569 0.109227 +156.0807 0.453812 +157.0648 1.214885 +158.0726 0.963526 +158.0964 0.136514 +159.0678 1.031426 +159.0805 0.900983 +160.0516 0.66168 +160.0757 0.939405 +161.0597 1.288843 +161.0836 0.405891 +161.096 2.292023 +162.0548 0.801748 +162.0675 0.438344 +162.091 0.115571 +163.0308 0.344709 +163.0626 0.366421 +164.0705 11.430454 +165.0784 5.754176 +170.0597 0.166288 +171.0678 0.363959 +171.0804 0.361975 +172.0517 0.188832 +172.0756 1.075944 +173.0593 0.116204 +173.0835 0.980551 +174.0675 0.986178 +174.0918 0.163748 +175.0311 0.361913 +175.0752 0.643432 +176.0705 1.782702 +176.083 0.119148 +176.1073 0.134191 +177.0784 2.814655 +178.0778 0.35 +178.0861 0.533479 +179.0858 0.300394 +180.0209 0.160495 +184.0759 0.346839 +185.0835 0.506681 +187.0755 1.115863 +188.0707 0.432629 +188.107 1.487261 +189.0781 0.367779 +189.0909 2.59408 +190.0777 0.157314 +191.0855 0.319711 +192.0936 0.155309 +193.0648 0.140759 +193.101 0.333688 +194.0727 0.311659 +195.0803 0.1474 +199.0305 0.311647 +201.0466 0.125986 +202.0773 0.373341 +202.0863 0.182845 +203.0853 0.811981 +203.0941 1.384748 +204.0934 1.128674 +204.1018 6.371108 +205.1009 0.634146 +206.0814 0.134096 +206.1091 0.399672 +207.0806 0.755701 +208.0882 1.447443 +209.0961 0.338581 +212.0389 0.338795 +213.0466 0.37961 +215.0855 1.440647 +216.0933 1.898261 +216.1023 1.049031 +217.1012 0.527105 +218.0729 0.181669 +218.1091 0.813282 +219.0805 0.425332 +221.0961 0.803398 +224.0831 0.128039 +225.0464 0.649318 +225.0908 1.776853 +226.0541 0.339349 +228.0337 0.602144 +229.0416 1.248091 +230.0495 0.105516 +231.0575 0.182862 +231.0805 0.55234 +232.0882 1.236418 +233.0961 1.264291 +235.099 0.295803 +236.107 0.34508 +237.0909 1.135653 +239.0622 0.754116 +240.0335 0.461876 +241.0416 0.514549 +242.0497 0.673737 +242.0731 0.155627 +243.0571 1.999444 +243.0808 0.365761 +244.0882 0.74865 +245.0956 0.667344 +247.1118 0.356811 +248.1196 0.166123 +251.0624 0.803377 +253.0423 0.177375 +253.0654 0.167464 +253.0777 0.104252 +254.0495 0.420538 +254.1178 0.330677 +255.0573 0.38133 +256.0527 0.151839 +256.0645 0.927356 +257.036 0.921669 +257.0728 0.139932 +258.0682 0.409508 +259.0523 0.124722 +260.0599 0.504602 +260.1078 0.104122 +261.091 0.519647 +264.102 0.8864 +264.1141 0.136717 +267.0571 0.528302 +268.0648 0.565048 +269.073 0.359918 +270.0443 0.533037 +270.0671 0.689358 +271.0517 1.134152 +271.0755 0.27174 +271.0884 0.45895 +272.0598 3.241575 +279.0571 1.399968 +280.0652 0.789338 +281.0598 0.150134 +281.0734 0.10431 +283.0882 1.158351 +288.0785 1.628715 +289.0862 1.430589 +296.0603 0.433133 +298.0627 0.574066 +299.0693 0.191586 +299.0842 0.613945 +307.0518 0.125175 +311.0832 0.420754 +316.074 0.340207 +328.11 1.146907 + +# SampleName = Iprodione +# InChI = InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +# InChIKey = ONUFESLQCSAYKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02736400006142503 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0407 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000010000000000011011110010101011010011100100100110011100001011110001100001111111100111010111001111111111111000000000000000000000000000 +53.0023 0.476139 +56.0131 100 +58.0288 0.329091 +61.9792 1.143476 +74.0237 3.010096 +84.9839 1.897872 +98.9842 43.849644 +104.0495 1.967073 +108.9839 1.610332 +120.0445 2.241303 +123.9948 5.034035 +125.0026 1.338362 +126.9945 2.32637 +127.0183 31.493152 +128.0024 2.872288 +129.0101 6.082103 +130.0399 3.228139 +132.9606 4.21065 +138.0105 23.78471 +139.006 6.19917 +139.0183 25.868977 +144.9607 1.82959 +145.9685 6.580352 +146.9763 6.381906 +152.9976 37.924846 +157.029 1.359894 +158.9763 0.707532 +159.9715 10.209255 +160.9794 10.985634 +161.9872 34.984996 +162.9711 6.878926 +166.0292 2.905504 +167.0132 10.991893 +171.9715 10.777072 +172.9668 19.567928 +173.9872 83.192549 +177.9819 0.490493 +179.9959 1.854922 +181.0163 0.693333 +187.9665 27.394892 +198.9828 0.440719 +199.9665 3.520821 + +# SampleName = Ticlopidine +# InChI = InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 +# InChIKey = PHWBOXQYWZNQIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027871999975559447 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0463 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100000001010110101010001100000101110010011000010011000001101101001011010011101000000000000000000000000000 +130.0172 100 +148.0277 0.281111 +174.0239 0.156169 +188.0397 0.409739 +216.0383 0.677653 +244.0274 18.147023 + +# SampleName = Trospium +# InChI = InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 +# InChIKey = OYYDSUSKLWTMMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 392.222 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000100000000001000000000000000000100000000000000001000001000000000010110000000001110100001000001100000100111011111001000011100011111101011111111011111000000000000000000000000000 +84.0804 0.68854 +91.0539 2.311932 +93.0695 10.312012 +95.0488 0.844907 +95.0852 4.705848 +97.0882 1.830975 +98.0961 0.693736 +105.0331 0.445965 +105.0443 0.220256 +108.0804 0.287162 +110.0961 0.780874 +120.0803 0.119331 +122.0959 1.329275 +123.1038 1.704009 +136.1117 1.141144 +138.1272 1.819817 +150.1272 0.452776 +164.1428 79.780952 +165.1505 1.048482 +182.1533 100 +183.0798 0.332811 +392.2207 3.780503 + +# SampleName = Trospium +# InChI = InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 +# InChIKey = OYYDSUSKLWTMMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 392.222 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000001000000000000000000100000000000000001000001000000000010110000000001110100001000001100000100111011111001000011100011111101011111111011111000000000000000000000000000 +164.1429 0.448133 +392.2207 100 + +# SampleName = Mepanipyrim +# InChI = InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) +# InChIKey = CIFWZNRJIBNXRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1182 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000010000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +65.0388 0.418519 +66.0339 0.175502 +77.0387 0.196357 +79.0544 1.178392 +80.0497 0.386805 +82.0653 0.221303 +90.034 0.241076 +93.0576 0.218473 +94.0653 0.872617 +95.0493 0.428876 +104.0497 1.417081 +105.0449 0.13925 +106.0654 5.408293 +107.0607 0.360785 +107.0733 0.325225 +115.0545 0.282195 +118.0653 0.215687 +119.0606 0.682778 +121.0763 1.90724 +122.0601 0.128361 +124.076 0.769492 +131.0607 3.230992 +132.0685 0.79572 +139.0869 0.756607 +142.0656 0.910004 +143.0608 0.695181 +143.0733 0.129473 +146.0718 0.135759 +147.0795 0.488581 +149.0712 0.283021 +156.0812 0.206612 +159.0923 0.264913 +160.0761 1.559354 +166.0654 0.458569 +167.0735 0.274814 +168.0686 0.695058 +174.0917 0.12314 +180.0812 0.810733 +181.0764 0.1806 +182.0843 1.055173 +183.0922 2.455254 +184.0759 0.113422 +184.0873 0.911967 +184.1001 0.176605 +192.0687 0.49278 +195.0919 0.264879 +196.0999 0.198322 +197.1079 0.514155 +205.077 0.142776 +206.0843 0.997863 +207.0923 2.598071 +208.0873 0.85509 +208.0998 0.409569 +209.0953 3.505496 +222.1031 0.855494 +223.111 0.828377 +224.1187 100 + +# SampleName = Acifluorfen +# InChI = InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) +# InChIKey = NUFNQYOELLVIPL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008664000063163257 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.9892 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001000000100100001100110000110000010011111100100111100110011110101010101111011111000000000000000000000000000 +65.9986 0.133501 +95.0139 2.009688 +111.0088 0.443097 +122.001 3.500082 +123.0089 0.845311 +137.0118 1.896554 +138.02 0.253952 +139.0038 0.329854 +194.983 20.846466 +198.0297 0.845682 +210.0178 0.113918 +210.03 0.15912 +222.03 0.532064 +226.0249 0.276937 +240.0405 0.198955 +244.9988 0.135535 +250.025 0.235675 +258.0064 0.153671 +263.0199 0.184217 +269.994 0.150904 +280.0233 0.280103 +286.0015 5.114891 +297.989 0.143969 +298.9967 0.173708 +301.9967 0.217424 +315.9993 100 + +# SampleName = Mepanipyrim +# InChI = InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) +# InChIKey = CIFWZNRJIBNXRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1182 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000010000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +51.0231 0.623974 +53.0388 2.836133 +63.0231 10.993051 +65.0387 19.067835 +66.034 32.712717 +66.0466 1.9255 +67.0292 17.228449 +67.0417 3.488135 +67.0543 4.899381 +68.0496 1.625083 +70.0653 0.27502 +77.0387 20.0024 +78.034 2.364008 +78.0466 3.933376 +79.0544 52.52242 +80.0496 19.446688 +81.0336 1.134823 +81.0575 2.23719 +82.0653 2.516315 +89.0387 4.186157 +90.034 17.542397 +91.0293 1.370994 +91.0419 3.097702 +91.0544 5.812941 +92.0496 9.235497 +93.0575 12.490965 +94.0653 25.860586 +95.0493 86.609586 +96.0446 7.18215 +103.0419 1.370468 +103.0546 0.436983 +104.0497 48.584675 +105.045 23.500634 +105.0575 2.276138 +106.0654 100 +107.0606 7.012344 +107.0733 2.707481 +114.034 0.355565 +115.0544 14.622951 +116.0496 6.154562 +117.0574 3.267206 +118.0527 2.013853 +118.0653 8.608477 +119.0606 22.446543 +120.0447 1.862933 +120.0686 1.146525 +121.0763 14.118253 +122.0602 3.545311 +124.0759 0.594323 +128.0497 1.876643 +128.0621 1.20478 +129.0449 1.672646 +129.0702 2.284369 +130.0403 2.094294 +130.053 0.437424 +130.0655 2.256659 +131.0607 17.985795 +132.0685 6.015426 +139.0544 3.489976 +139.0869 2.406272 +140.0497 12.319331 +141.0576 1.568484 +142.0655 13.421899 +143.0607 20.673582 +143.0732 2.028109 +146.0607 0.488593 +146.0716 2.175303 +147.0795 5.752852 +148.0873 0.334047 +149.0712 0.50266 +152.0623 3.725725 +153.0702 2.623448 +154.0658 2.333659 +155.0606 1.404088 +155.0732 1.658506 +156.0686 1.752028 +156.0813 2.443502 +157.0764 2.14946 +158.0844 0.825342 +159.0922 1.534258 +160.0762 2.56845 +165.0578 1.180277 +166.0655 4.841202 +167.0612 2.300026 +167.0732 5.405183 +168.0685 16.994602 +169.064 1.264278 +169.0764 1.538481 +170.0845 0.408157 +170.097 0.375933 +178.0655 1.820771 +179.0608 1.062264 +179.0733 4.727965 +180.0811 11.787934 +181.0764 16.653225 +181.0892 1.742676 +182.0843 20.646143 +183.0684 1.275661 +183.0797 4.104119 +183.0921 8.139122 +184.0874 4.766151 +185.0717 0.53657 +190.0656 1.981372 +191.0608 1.135467 +191.0737 0.557713 +192.0686 13.068779 +193.0762 1.146767 +194.0842 0.684378 +195.0921 5.277752 +196.0753 0.315048 +196.0873 0.547649 +196.1001 2.277044 +197.0951 0.344416 +197.1077 1.231097 +205.0765 29.270711 +206.0843 31.645962 +207.0799 2.687775 +207.0922 10.462364 +208.0874 16.931968 +208.0992 1.645783 +209.0953 14.760914 +221.0954 3.097265 +222.1031 14.148034 +223.111 3.793237 +224.1187 15.64598 + +# SampleName = Mepanipyrim +# InChI = InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) +# InChIKey = CIFWZNRJIBNXRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1182 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000010000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +63.0231 0.245046 +65.0387 1.850427 +66.0339 1.178318 +67.0291 0.358958 +67.0544 0.21037 +68.0497 0.232852 +77.0386 0.818749 +79.0544 5.644128 +80.0496 2.081176 +81.0574 0.10852 +82.0652 0.827061 +89.0387 0.104368 +90.034 1.518836 +91.0545 0.197474 +92.0498 0.492698 +93.0575 0.785887 +94.0653 3.281356 +95.0493 2.440275 +96.0446 0.245055 +104.0497 6.939473 +105.0449 0.9238 +106.0653 22.050508 +107.0606 1.531622 +107.0731 1.108768 +115.0544 1.058002 +116.0496 0.281646 +118.0528 0.351871 +118.0653 1.219375 +119.0606 2.886069 +121.0762 5.784922 +122.0603 0.402057 +124.0759 1.951027 +129.0701 0.334479 +130.0655 0.224642 +131.0607 9.697946 +132.0685 2.434353 +139.0869 2.11162 +140.0497 0.532319 +142.0655 3.525875 +143.0607 3.560535 +143.073 0.509094 +146.0718 0.427765 +147.0795 1.502938 +149.0714 0.803656 +153.0702 0.307773 +156.0813 0.802344 +157.0764 0.317109 +159.0921 0.837358 +160.076 3.01382 +166.0655 1.514476 +167.0604 0.191934 +167.0733 1.0225 +168.0685 2.498817 +169.0764 0.357095 +170.0972 0.118242 +174.0918 0.314893 +179.0734 0.236231 +180.0812 3.127007 +181.0765 0.949057 +181.0894 0.119211 +182.0844 4.022343 +183.0921 5.605002 +184.0763 0.28382 +184.0874 2.975427 +184.0995 0.447837 +185.0716 0.105418 +190.0657 0.334268 +192.0686 1.929733 +195.0922 0.959606 +196.0998 0.456812 +197.0947 0.106441 +197.108 1.323645 +205.0766 0.886565 +206.0843 4.887184 +207.0922 7.078112 +208.0874 3.371434 +208.0998 1.022238 +209.0952 10.287623 +222.1032 2.663846 +223.111 2.629954 +224.1187 100 + +# SampleName = Metrafenone +# InChI = InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 +# InChIKey = AMSPWOYQQAWRRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011871999959112145 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0645 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000001000000000000001010001000000000000010000110000000000011100000010000011011110011010100101101111000000000000000000000000000 +209.0809 100 +226.9703 54.404045 + +# SampleName = Metrafenone +# InChI = InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 +# InChIKey = AMSPWOYQQAWRRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011871999959112145 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.0645 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000001000000000000001010001000000000000010000110000000000011100000010000011011110011010100101101111000000000000000000000000000 +63.0229 0.62174 +65.0386 3.492535 +66.0464 6.274726 +67.0543 2.653597 +77.0384 1.959556 +78.0464 2.846201 +79.0542 3.890103 +80.0621 1.610675 +81.0336 0.375186 +81.07 0.505747 +89.0386 18.952361 +90.0464 62.025946 +91.0542 57.148751 +92.062 26.889548 +93.0335 0.484519 +93.0699 0.635013 +94.0413 2.895064 +95.0492 17.317891 +102.0468 0.275197 +105.0335 32.256119 +105.0448 2.958867 +106.0415 3.615336 +107.0492 7.058648 +108.057 9.857658 +109.0648 7.552972 +118.0414 2.942018 +119.0492 10.080469 +120.057 37.343 +121.0285 2.087034 +121.0649 2.046783 +122.0362 1.531639 +122.0727 0.331545 +123.044 13.606412 +124.052 1.276789 +133.0283 2.450458 +134.0364 3.084406 +135.0441 16.519598 +136.052 19.351574 +137.0598 10.968527 +138.0677 2.026665 +142.9493 0.424064 +147.0441 5.000179 +148.0519 25.739319 +149.0596 2.519661 +150.0313 1.814615 +151.039 30.91639 +153.0547 3.559381 +155.957 4.30935 +163.0391 8.474607 +164.0469 2.740985 +165.0548 70.258543 +166.0625 50.912254 +168.0418 2.740579 +168.9648 100 +170.9801 2.106282 +176.0468 7.449429 +177.0545 0.48906 +179.034 8.62196 +181.0496 21.448348 +182.9441 21.262764 +183.9519 88.765435 +186.9754 10.318393 +191.0335 0.586349 +193.0497 6.483266 +194.0575 11.827302 +196.9709 22.456191 +198.9753 0.55726 +209.081 16.802171 +211.9468 11.485102 +226.9703 69.902594 +229.9575 28.031402 + +# SampleName = Piracetam +# InChI = InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) +# InChIKey = GMZVRMREEHBGGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003559999981916917 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.0815 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010110000110011000100010000011100001110110001111011000011100110001101101111111010011000000000000000000000000000 +68.0494 0.200511 +69.0334 0.888558 +69.0699 0.111574 +70.0651 3.038518 +83.0855 0.110091 +98.06 100 +126.055 52.379259 +143.0815 2.880709 + +# SampleName = Nadolol +# InChI = InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 +# InChIKey = VWPOSFSPZNDTMJ-UCWKZMIHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015656000016406324 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2013 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000100000001000010100110011000100110010000010001111011000001111011110111111011111111111000000000000000000000000000 +57.0701 0.146156 +74.0601 0.182695 +201.0911 0.348746 +236.1285 0.771217 +254.1389 10.521645 +310.2014 100 + +# SampleName = Pipemidic acid +# InChI = InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) +# InChIKey = JOHZPMXAZQZXHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1404 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000100000000000010000001000010000000000010010000000001110110100110010100000111110011100001101000101111001111010101111100111111101111111111111111000000000000000000000000000 +68.0131 4.468384 +68.0495 1.869908 +69.0447 0.698891 +70.0287 5.831698 +70.0651 9.893159 +71.0606 0.179437 +78.0337 1.547282 +79.0291 2.102078 +80.0131 1.398045 +80.0495 1.367645 +91.029 1.310935 +93.0447 4.048056 +94.0287 1.040564 +94.04 0.737806 +95.024 37.646247 +96.0444 4.14759 +103.0291 1.412236 +105.0448 4.125865 +106.0288 1.821089 +106.0398 1.25209 +107.0604 0.699118 +108.0319 1.327541 +111.0553 0.861048 +117.0446 1.108546 +118.0399 2.419544 +119.0241 1.634073 +119.0604 3.230287 +120.0556 11.629083 +121.0396 16.281944 +123.0552 1.250826 +132.0557 4.753694 +133.0396 0.726934 +133.0508 0.721102 +134.0585 1.660412 +134.0712 1.260487 +135.0553 5.021661 +135.0665 0.47709 +136.0505 10.58559 +137.0346 2.433475 +139.0503 7.460333 +144.0559 1.10178 +145.0397 4.358009 +145.0508 2.246761 +146.0349 21.367483 +146.0586 1.602023 +146.0714 1.116461 +147.0553 6.993479 +147.0661 1.207035 +148.0505 64.818098 +149.0585 0.356955 +149.0711 1.135081 +149.0819 0.502258 +158.0588 4.799884 +159.0666 11.256352 +160.0506 5.957366 +160.0744 9.153048 +161.0458 6.79124 +161.0582 1.566847 +161.0823 1.899019 +162.0299 2.893439 +162.0662 51.463789 +163.0614 21.400617 +164.0454 9.353735 +171.0665 1.338208 +172.0505 6.099904 +173.0822 8.234123 +174.0539 2.087796 +174.0659 0.688109 +174.0901 2.107694 +175.0616 1.936515 +175.0979 0.717914 +176.0818 2.918755 +185.0822 1.048745 +186.0537 1.028999 +186.0661 0.492627 +187.0615 43.395664 +188.0695 6.293442 +188.0818 0.378361 +188.1055 1.891432 +189.0771 100 +190.0973 2.512048 +191.0453 0.949823 +191.0925 1.682717 +192.0403 1.977151 +192.0768 0.76828 +198.0664 1.54586 +199.0616 1.464901 +199.0975 0.492035 +200.069 2.533139 +200.093 0.817992 +200.1059 0.167927 +201.0769 2.048411 +201.1133 0.217194 +202.0848 2.460346 +203.0925 0.394179 +206.056 1.501161 +207.0515 3.38409 +213.0772 4.229472 +214.0848 0.213533 +215.0564 19.904479 +215.0927 6.369738 +217.1085 15.152578 +233.067 47.9406 +241.0722 1.667597 +243.1243 0.337245 +258.0991 0.244551 +259.0824 3.339234 +276.1092 2.033112 +304.1406 2.54427 + +# SampleName = Pipemidic acid +# InChI = InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) +# InChIKey = JOHZPMXAZQZXHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1404 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000010000001000010000000000010010000000001110110100110010100000111110011100001101000101111001111010101111100111111101111111111111111000000000000000000000000000 +217.1085 2.488595 +260.1506 1.661486 +261.0982 0.951654 +304.1403 100 + +# SampleName = Carbofuran +# InChI = InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) +# InChIKey = DUEPRVBVGDRKAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03066000002149849 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000001000001010001000010000000001001000010001100010110101010001001100001000010101011010011010011111111111000000000000000000000000000 +50.0152 0.101548 +51.0229 0.35104 +53.0387 0.297286 +55.0543 0.441103 +58.0288 3.406518 +65.0386 2.306744 +67.0542 7.126927 +77.0385 2.835002 +79.0542 0.781649 +81.0335 0.79463 +81.0698 0.197122 +91.0542 15.528677 +93.0334 0.474191 +93.0698 0.185435 +95.0491 16.858963 +103.0542 0.697456 +104.0619 0.413579 +105.0334 4.245509 +105.0447 1.631723 +107.0491 1.028076 +109.0284 0.734302 +109.0646 0.346287 +110.0362 0.520347 +111.0439 1.471767 +115.0541 0.161687 +117.0698 0.808898 +119.0491 1.85092 +119.0855 1.983283 +123.0439 100 +128.0619 0.264348 +131.0492 0.347104 +132.0568 0.599195 +137.0596 3.059514 +147.0804 0.741629 +165.0907 0.316057 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030608000031406846 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0466 +# NumPeaks = 73 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +70.0287 0.583391 +72.9981 0.123318 +74.0059 0.698749 +79.0542 1.717688 +86.0058 0.451501 +87.9949 1.421887 +90.0464 0.164152 +91.0542 3.608591 +102.0106 0.111961 +106.0651 100 +114.0008 9.907485 +117.0572 0.330504 +118.0413 8.200468 +118.0651 5.977917 +119.0491 2.124041 +120.0808 0.101902 +121.0105 0.723641 +123.0261 0.775 +127.0325 0.705998 +129.0214 0.763067 +132.0808 0.175027 +133.0761 0.13427 +134.0004 0.666376 +134.06 0.788717 +137.0419 0.153287 +144.0113 0.371727 +145.9827 0.371855 +146.0601 3.977181 +147.0263 0.479101 +150.0373 3.003474 +155.0005 0.442032 +156.0808 0.117461 +157.0164 0.133537 +158.0601 0.463797 +159.9796 1.292064 +160.9935 0.476991 +161.071 0.50644 +162.0372 1.90666 +163.045 0.614663 +163.0866 0.113235 +164.0528 5.894527 +174.055 69.221663 +177.9724 15.036817 +178.0321 7.135557 +189.9723 1.127012 +190.0321 1.141913 +190.0973 0.360667 +191.0399 31.258988 +192.0477 17.05632 +198.0373 0.125279 +200.053 0.321012 +201.0061 0.394289 +204.9831 0.68345 +205.9913 1.608106 +207.0586 0.309687 +213.0479 0.125323 +215.0635 1.689437 +218.027 0.191794 +225.048 0.455204 +226.0317 0.307309 +232.9783 0.564687 +243.0585 0.773381 +249.0246 0.184721 +251.0408 0.302179 +259.0535 0.318023 +277.0197 0.742543 +279.035 0.292729 +295.0301 0.477307 +305.0146 0.674331 +305.9985 0.181291 +307.0301 0.963168 +323.0258 0.790059 +351.0197 0.123429 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018564000015430793 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1496 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +106.0425 0.449615 +119.0503 0.140606 +120.0583 0.464494 +121.0659 100 +152.0477 0.111319 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029436000005489404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1642 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +53.0023 3.975882 +53.0387 5.535719 +55.0543 100 +57.0699 23.234054 +59.0492 53.862061 +67.0543 6.063344 +69.0335 5.823063 +69.0699 6.089981 +71.0491 1.015071 +73.0648 47.501443 +79.0542 7.092918 +81.0699 1.009145 +83.0855 31.392484 +87.0441 7.263287 +91.0542 1.040798 +93.0699 2.735343 +95.0493 5.198203 +95.0856 11.664053 +103.0543 1.075871 +105.0699 8.54192 +107.0491 6.849136 +108.057 26.77615 +111.0806 1.185542 +121.0648 3.857226 +123.0804 20.956623 +129.091 1.140347 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023306000031197982 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9532 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +76.9788 0.554812 +78.9942 1.735798 +94.9449 0.179823 +94.9891 0.248432 +96.9604 0.528984 +108.9605 0.141149 +109.0048 2.664579 +112.9997 0.412786 +127.0154 100 +144.9815 8.400064 +188.9272 0.141709 +220.9531 45.88314 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03154000000904489 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0102 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +53.0023 7.65772 +53.0387 25.192296 +55.0179 48.804547 +57.0336 45.511841 +58.0287 6.913799 +61.0397 9.801074 +65.0386 13.597727 +69.0335 93.921061 +73.0284 14.049889 +84.0444 25.940006 +85.0285 45.710136 +94.0413 63.417746 +97.0284 32.373855 +121.0395 5.526997 +129.0103 100 + +# SampleName = Piracetam +# InChI = InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) +# InChIKey = GMZVRMREEHBGGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003559999981916917 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.0815 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010110000110011000100010000011100001110110001111011000011100110001101101111111010011000000000000000000000000000 +68.0495 1.765329 +69.0335 9.769216 +70.0651 28.581977 +80.0495 0.301612 +98.0601 100 +126.055 3.354462 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +53.0022 0.121222 +53.0387 0.67474 +55.0179 0.305622 +55.0543 0.59332 +57.0699 0.213654 +65.0386 1.483194 +67.0542 9.604323 +69.0335 0.337138 +69.0699 1.444873 +71.0491 1.09909 +71.0857 0.119636 +77.0385 1.241195 +79.0542 17.205795 +81.0335 1.254046 +81.0699 8.830323 +83.0491 0.673218 +83.0856 0.250053 +91.0542 19.830332 +93.0699 9.102189 +95.0491 11.983944 +95.0855 5.102848 +97.0649 1.155061 +103.0542 4.660469 +105.0448 2.665459 +105.0699 18.414607 +107.0491 100 +109.0647 1.354385 +109.1012 9.368834 +111.0804 0.690699 +115.0542 5.253408 +116.0619 2.296066 +117.0698 6.370972 +118.0775 0.188121 +119.0491 0.265229 +119.0855 3.587694 +121.0647 6.343134 +121.1012 0.764383 +123.0805 0.864362 +123.1168 0.190404 +128.062 3.818935 +129.0699 6.398979 +130.0778 1.498603 +131.0493 2.399089 +131.0856 8.192001 +132.0571 0.756499 +133.0648 16.748091 +133.1012 1.764889 +134.0682 0.765419 +135.0805 1.053835 +135.1168 0.277721 +137.0961 1.830309 +141.0698 2.991521 +142.0779 1.656265 +143.0856 2.991309 +144.0571 4.704053 +144.0934 1.706995 +145.0649 5.677927 +145.1012 1.269181 +146.0681 0.560473 +146.0731 0.218981 +147.0804 3.547682 +149.0601 0.275333 +149.0961 0.286155 +152.0623 0.879792 +153.0701 1.380256 +154.0777 0.605009 +155.0606 0.703931 +155.0854 1.159542 +156.0936 0.810631 +157.0649 8.322988 +157.1011 1.467933 +158.073 0.703783 +159.0805 8.275218 +159.1169 0.836461 +160.089 0.286028 +161.0965 0.495455 +165.0698 2.562098 +166.0779 0.659712 +167.0858 1.235425 +169.0648 0.521327 +169.0762 0.677446 +169.1012 0.270767 +170.0727 0.673218 +171.0802 1.885688 +171.1173 0.653582 +172.0839 0.280427 +173.0962 1.233078 +175.112 0.23105 +177.0699 0.578503 +177.1278 0.170894 +178.0778 0.672373 +179.0856 1.459965 +181.0647 1.292812 +181.1008 0.147939 +182.0731 1.197589 +183.0805 1.678692 +184.089 0.182731 +185.0961 0.796342 +186.0996 0.19814 +189.0697 0.194398 +189.1274 0.343246 +191.0852 0.588501 +193.1015 0.260368 +194.0728 1.529527 +195.0804 1.731366 +196.0883 0.580553 +197.0967 0.997843 +198.1042 0.289283 +199.1077 0.180152 +205.1011 0.236081 +207.0807 0.655358 +208.0885 0.671929 +209.0962 0.955294 +210.1047 0.203107 +211.1116 0.183788 +213.1274 0.792052 +214.1308 1.373197 +221.0963 0.570259 +222.1048 0.17417 +223.0274 0.821009 +223.1118 0.175713 +225.0431 1.796193 +235.112 0.317945 +249.1285 0.15707 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024693999989722215 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9386 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +88.0088 2.575605 +89.0244 5.789097 +131.0135 100 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011276000009274867 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.1639 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +58.996 0.318673 +65.9984 1.31331 +68.0142 0.106799 +68.0506 0.136014 +69.0346 1.200862 +78.035 0.126895 +82.0299 0.370521 +95.0139 1.416053 +101.0431 1.037168 +106.0662 0.161401 +107.0377 0.1283 +107.0503 0.120753 +108.0217 2.374537 +109.0295 0.98404 +110.0611 0.215188 +120.0091 0.70312 +121.0658 0.305445 +123.0816 0.15898 +126.0924 0.100263 +134.0247 4.345019 +135.0324 0.30328 +136.0404 0.254617 +140.0539 1.227598 +147.0324 0.119056 +148.077 0.124476 +149.0609 0.207393 +158.061 0.112264 +160.0402 0.129151 +160.077 0.113641 +162.0558 0.338716 +162.0924 0.102686 +166.0329 0.117229 +167.0223 0.150014 +167.0535 0.686573 +169.0693 1.392585 +176.0716 1.471712 +177.0792 0.118069 +178.0875 0.183082 +190.1236 0.158029 +192.0489 4.037983 +194.0644 2.878487 +200.1083 0.124931 +202.0873 0.193502 +208.0797 0.12052 +211.0795 0.18186 +234.0961 0.139714 +236.075 100 +237.0953 0.276348 +249.0831 0.161206 +252.1059 0.196629 +264.1062 0.214907 +278.1219 1.601587 +280.1377 0.87144 + +# SampleName = Amiodarone +# InChI = InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +# InChIKey = IYIKLHRQXLHMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034211999945910065 +# MSLevel = MS2 +# IonizedPrecursorMass = 646.031 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000001000000000000000000000000010111010000011000110001011101111110100010011101001010011001011111111011111111111111000000000000000000000000000 +100.1121 100 +115.054 1.664535 +128.0623 1.626127 +131.0492 22.695118 +157.0645 2.300356 +159.044 64.231387 +165.0694 2.635987 +171.0439 8.28194 +183.0805 1.700054 +192.0568 9.905365 +193.0649 3.696939 +201.0909 43.636735 +205.065 10.741062 +206.0725 3.134074 +217.9222 2.115386 +218.0729 2.073156 +219.0803 2.682111 +220.0519 6.437914 +221.0596 26.188168 +231.0808 3.379881 +233.0598 12.967747 +234.0674 12.865853 +235.0753 7.921999 +243.0806 1.947612 +245.9531 2.245917 +247.075 20.612564 +248.0831 15.276754 +249.0545 7.59043 +249.0909 2.035817 +259.0754 3.105432 +261.0907 2.006808 +262.0995 1.851281 +263.0708 2.198519 +272.9404 5.295778 +275.07 27.837811 +276.0779 21.57277 +289.0857 3.17146 +290.0939 7.484626 +333.9482 3.784142 +346.9566 13.331939 +347.9637 3.171522 +358.9565 3.504744 +372.8209 10.982808 +460.853 6.266537 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04915600004551379 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0051 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +61.9884 0.233226 +70.9462 0.50292 +78.035 1.263561 +82.9461 2.548501 +84.0091 1.674156 +86.0248 0.179179 +98.0248 0.599032 +105.0219 0.162349 +106.0297 0.205811 +118.0425 0.770699 +121.0296 11.612129 +122.0248 1.110222 +125.952 1.543335 +126.936 4.007871 +134.0013 0.224963 +135.0326 0.139468 +136.0405 0.408852 +148.0405 5.031355 +150.0198 1.328751 +151.0275 32.683998 +152.0353 100 +153.0541 0.156133 +159.0324 1.218217 +160.0401 0.259356 +161.0361 0.168352 +162.0197 0.524822 +164.0358 0.166152 +166.0145 0.630859 +175.0514 0.472823 +176.0352 16.855029 +179.0462 0.936313 +191.0468 0.137652 +192.0303 0.102903 +194.0459 5.380515 +207.0412 0.173334 +219.0411 1.874511 +237.0524 0.129053 +249.0518 1.713899 +257.0334 3.689522 +321.005 0.869108 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04915600004551379 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0051 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +65.9987 0.218545 +70.9461 0.561323 +71.0139 0.397599 +78.0349 14.778927 +79.019 1.149651 +82.9461 15.399412 +84.0091 3.708704 +86.0248 0.45377 +90.0348 0.227297 +92.0267 0.374217 +93.0347 1.222327 +98.0248 0.343125 +105.0221 1.654458 +105.0347 0.312458 +106.0299 2.614018 +117.0347 1.459727 +118.0426 0.520695 +121.0296 100 +122.0249 4.807837 +123.0324 0.54339 +124.0405 1.303355 +126.9359 1.842262 +135.0327 2.942475 +136.0402 1.192803 +146.0373 0.459028 +148.0406 6.898227 +150.0196 0.473756 +151.0275 54.100535 +152.0353 50.562655 +159.0326 3.496964 +161.0358 1.150623 +162.0197 1.544842 +176.0348 1.995339 +179.0461 1.168908 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +63.0228 0.125252 +63.9949 1.907078 +65.0386 1.026969 +66.0464 0.166193 +67.0417 0.163566 +77.0385 0.138945 +78.0464 2.586225 +79.0542 0.314309 +80.0494 0.913282 +80.0624 0.111501 +82.945 100 +89.0386 0.666059 +90.0464 1.385389 +91.0542 12.251314 +92.0494 1.069155 +92.062 5.142876 +93.0572 0.196451 +94.0651 0.56044 +95.0491 0.294112 +102.0464 2.343956 +103.0542 9.577466 +104.0495 0.974953 +104.0621 2.341927 +105.0335 0.689319 +105.0448 0.169637 +106.0412 0.287399 +106.0651 2.11603 +107.0493 0.882593 +107.073 1.944471 +108.057 0.235971 +109.0648 0.13575 +109.9559 0.625948 +115.0542 11.001903 +116.0494 0.448257 +117.0572 11.152081 +118.0413 1.970636 +118.0651 28.385242 +119.0729 80.735005 +120.0444 0.258959 +120.0569 3.196754 +121.0521 0.942354 +122.0599 0.17303 +125.0152 1.491276 +127.9664 1.197299 +128.0494 0.978213 +128.0621 4.620231 +129.0445 0.166891 +129.0572 1.392602 +130.0651 15.101086 +131.0364 0.561448 +131.0492 7.621205 +131.073 5.387124 +132.057 8.901335 +133.0285 0.292584 +134.06 5.337883 +135.0678 0.788901 +136.0395 0.185475 +136.0759 1.358848 +137.0152 2.388005 +137.0598 0.287037 +138.0231 3.465118 +138.0549 1.00255 +140.0495 0.166129 +142.0652 2.958488 +145.0522 6.20525 +145.0646 2.261412 +146.0601 3.460412 +147.0551 0.852172 +148.0393 0.538633 +148.0631 5.203779 +149.0153 5.109091 +149.0472 3.733817 +150.0231 2.628777 +151.0628 25.295369 +154.0179 0.610709 +155.0604 1.84971 +157.0524 0.218317 +158.06 0.957846 +160.063 0.267116 +161.0471 0.858998 +162.0231 0.304028 +162.055 0.277321 +163.0307 1.608045 +164.0261 32.162097 +164.0577 2.211579 +165.0659 81.918592 +167.0257 0.157327 +170.06 6.052143 +171.0676 0.1643 +175.0503 0.172444 +177.0214 0.536048 +177.042 5.364765 +179.0132 0.666979 +184.0164 0.145675 +192.0211 0.786748 +193.0287 0.495993 +206.0369 1.384228 +227.9976 4.645222 +229.0057 0.871588 +239.998 0.659097 +256.0041 0.5293 +257.9959 7.212987 +258.0085 1.112664 +259.9881 0.164351 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0863 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +58.0287 1.860619 +77.0385 0.203509 +91.0542 3.322964 +95.0491 0.415744 +103.0542 2.599224 +115.0541 11.49434 +116.062 0.364253 +117.0698 52.865482 +126.0464 0.250214 +127.0541 4.234015 +144.0571 0.656088 +145.0648 100 +155.0603 34.551148 +156.0572 0.224738 + +# SampleName = Permethrin +# InChI = InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 +# InChIKey = RLLPVAHGXHCWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025859999936983513 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.0862 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000001100000000000000000000000000000000000000000001000000010100000000000000000000001000100010100110000000001011100000010001000011110011011110101101111000000000000000000000000000 +57.0699 5.111282 +71.0854 24.032392 +77.0152 0.125033 +113.0595 0.23895 +113.1324 4.147095 +149.0233 100 +167.0338 46.125931 +181.049 0.106421 +183.0803 5.379581 +219.0803 0.195945 +226.0983 0.14106 +255.057 1.99377 +261.0908 1.156201 +268.0646 0.11604 +273.1273 0.3905 +275.1429 1.526047 +277.0858 0.225328 +279.1015 2.925272 +301.122 0.312483 +309.1038 0.280831 +319.1327 4.428838 +355.1093 5.541456 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018564000015430793 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1496 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +121.0659 100 +127.0764 2.858978 + +# SampleName = Enoxacin +# InChI = InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) +# InChIKey = IDYZIJYBMGIQMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04462399999738409 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1357 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000000000010010000000001110110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +68.0496 0.136573 +70.0651 1.737874 +165.0459 0.157854 +178.0538 0.208379 +178.0776 0.314351 +179.0614 0.730324 +180.0569 0.711078 +186.0663 0.634258 +187.0616 0.223176 +192.0694 0.200953 +200.0693 0.509139 +204.0568 1.259032 +205.0648 7.086653 +206.0726 14.975097 +206.0845 1.119783 +207.0804 0.347479 +208.0881 1.409333 +214.0851 0.190311 +214.0976 0.197774 +215.0932 0.156847 +220.0881 1.003588 +221.096 0.388307 +224.0469 0.402908 +224.0595 0.150661 +228.1007 0.581579 +229.1086 4.649054 +232.0519 3.813025 +234.1038 20.191873 +237.0671 0.167606 +242.1163 0.18105 +250.0624 5.904158 +255.0875 0.236428 +255.1245 0.167044 +257.1398 5.016458 +258.0668 0.300243 +273.0987 0.565278 +275.0939 1.497 +275.13 0.467668 +276.0782 0.350354 +277.1463 1.034987 +278.0938 0.895675 +283.119 0.390012 +293.1047 3.065538 +301.1297 1.873356 +303.1246 3.717022 +321.1359 100 +323.1402 0.224436 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016459999997664454 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.9956 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +91.0189 1.343951 +126.9956 100 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04326800001308584 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.9988 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +123.9959 2.75445 +159.9726 100 +160.9565 0.924306 +185.9517 0.261971 +215.9987 26.341733 + +# SampleName = Permethrin +# InChI = InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 +# InChIKey = RLLPVAHGXHCWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025859999936983513 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.0862 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000001100000000000000000000000000000000000000000001000000010100000000000000000000001000100010100110000000001011100000010001000011110011011110101101111000000000000000000000000000 +57.0699 4.369332 +65.0383 0.28762 +71.0855 11.986567 +77.0152 0.280106 +113.1324 0.198875 +149.0234 100 +155.0855 0.165441 +165.0701 0.188155 +167.0339 7.855762 +168.0568 0.376468 +180.0933 1.237087 +181.1011 0.264579 +182.1091 0.924242 +183.0805 4.213794 +226.099 0.251023 +233.0961 0.225785 +237.0899 0.123783 +255.0573 0.939365 +261.0911 2.288042 +268.0651 0.407642 +273.1271 0.710821 +275.1431 1.124396 +279.1015 0.412714 +301.1226 0.159505 +309.1042 0.110307 +319.1332 0.491196 + +# SampleName = Spiramycin +# InChI = InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 +# InChIKey = ACTOXUHEUCPTEW-BTKFSUNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018952000004901493 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.5213 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010100000000110011001010111010010001001100110101011001110011100110111110111111010111111110111000000000000000000000000000 +116.0705 73.12897 +116.1071 4.195341 +117.07 0.625796 +119.0852 0.946046 +124.112 1.050277 +126.0913 8.294169 +127.0754 13.862393 +127.0991 1.424877 +128.1071 2.264335 +129.0699 1.336894 +130.0862 2.190813 +131.0854 1.385151 +132.1019 13.523133 +133.1014 0.679983 +142.1227 68.409546 +143.0858 2.185451 +144.1019 0.793882 +145.0859 2.422592 +145.1011 0.628802 +156.102 29.47227 +157.1016 0.969362 +158.1174 1.075543 +159.1163 0.882434 +160.133 0.809155 +169.1012 2.263523 +172.0966 1.379383 +174.1125 100 +195.1168 1.122338 + +# SampleName = Captan +# InChI = InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+ +# InChIKey = LDVVMCZRFWMZSG-OLQVQODUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008535999995729071 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.9414 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000000000000000000101100000001100001010000110010101001010101110010100001000110100101000010110000010000101000111011010111000000000000000000000000000 +50.0152 0.581607 +53.0387 0.590022 +57.0699 0.128393 +58.0651 0.144637 +59.0491 0.150038 +59.9903 1.38545 +61.9792 1.703526 +62.9633 0.847328 +63.995 0.164894 +65.0386 1.45316 +66.0464 0.930848 +66.9404 36.294872 +69.0699 0.26494 +70.9951 0.184348 +71.0491 0.178123 +77.0385 4.050752 +78.0338 1.972978 +78.0464 1.585934 +79.0542 100 +79.9483 0.18771 +80.9561 0.206014 +81.0699 0.285219 +85.9695 2.110523 +88.9789 1.009858 +89.0385 0.337769 +91.0542 2.07823 +93.9513 3.757921 +94.9353 11.151097 +95.0491 36.158259 +96.0444 12.434375 +97.9559 7.489058 +98.9666 0.202349 +101.0153 0.567228 +104.0495 5.092231 +105.0447 6.982839 +105.0573 1.865167 +106.0651 5.436919 +107.0493 0.612209 +109.0107 4.789706 +110.006 0.260321 +110.0185 0.280361 +111.0263 1.036252 +111.9947 0.590933 +113.0027 6.196606 +113.0153 1.05974 +113.9092 20.033044 +114.0106 1.134564 +114.9171 1.314834 +115.0308 0.189423 +116.906 8.875593 +119.9671 1.424142 +120.9384 1.292843 +121.0106 0.909659 +122.0184 0.255897 +123.9352 0.711887 +125.0152 9.390249 +127.9123 1.596279 +129.928 3.823376 +130.0055 1.807651 +130.9718 0.973617 +131.9669 1.07824 +136.0216 6.788796 +137.0293 0.592689 +140.0263 0.621274 +143.9672 0.234512 +144.9748 1.589925 +147.9716 5.103206 +148.8779 1.372611 +155.9072 24.817783 +158.9762 0.195669 +171.9985 0.263878 +179.9435 1.526791 + +# SampleName = Bromofenoxim +# InChI = InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+ +# InChIKey = XTFNPKDYCLFGPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01685600000200793 +# MSLevel = MS2 +# IonizedPrecursorMass = 457.8629 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000100000000010000001000000110000001010000001010000110000001000010000010000010010111100100111100110111110101010001111011111000000000000000000000000000 +64.0193 0.315737 +67.019 0.609042 +69.0346 0.638349 +78.9189 94.831098 +95.0139 5.511718 +97.0294 0.321806 +109.0166 0.876189 +123.0089 18.205025 +125.0119 0.485704 +137.0115 0.548737 +153.0068 22.694824 +183.0047 100 +273.8513 3.673954 + +# SampleName = Alanycarb +# InChI = InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- +# InChIKey = GMAUQNJOSOMMHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024280000047838257 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1359 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000011000000001000000000000010000000000100000000100010000011101000010100001110100101000101111101001110011101011101000101011101011111001111111111111000000000000000000000000000 +59.9903 7.788278 +62.0059 0.757467 +63.0229 0.442352 +65.0386 9.014986 +73.0284 16.529444 +74.0059 0.103633 +78.0464 0.390944 +78.967 0.340746 +79.0543 1.030647 +88.0216 0.486489 +89.0387 0.117495 +91.0542 100 +95.0491 2.293808 +104.0495 2.279873 +105.0447 0.738601 +105.07 0.151857 +106.0651 0.65136 +109.0107 1.521711 +111.0263 1.365231 +117.0573 0.665569 +118.0651 0.318835 +121.0106 2.668646 +122.0185 4.006543 +123.0262 11.898348 +130.0652 0.411531 +134.0061 0.111151 +136.0217 1.107803 +138.0373 2.550762 +150.0373 3.234575 + +# SampleName = Chloroxynil +# InChI = InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = YRSSHOVRSMQULE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0069239999902492855 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9519 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +86.0036 37.217308 +98.9643 43.189421 +113.9987 12.714504 +121.9804 54.464865 +149.9752 56.247557 +185.9519 100 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03154000000904489 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0102 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +53.0387 5.972615 +55.0179 39.748233 +57.0335 17.920495 +61.0396 5.190813 +65.0386 7.409011 +69.0335 55.602473 +73.0283 17.80212 +85.0284 30.617491 +94.0413 29.647527 +97.0284 22.219081 +121.0396 10.062721 +129.0103 100 + +# SampleName = Pipemidic acid +# InChI = InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) +# InChIKey = JOHZPMXAZQZXHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1404 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000010000001000010000000000010010000000001110110100110010100000111110011100001101000101111001111010101111100111111101111111111111111000000000000000000000000000 +70.0651 2.859642 +148.0505 1.193322 +162.066 0.804244 +163.0616 0.429532 +176.0818 1.391038 +187.0615 0.337871 +188.0693 0.541196 +189.0771 19.251826 +190.0974 0.761246 +191.0927 2.859286 +202.0849 0.360839 +203.0928 0.116129 +215.0565 1.93492 +215.093 1.852187 +217.1084 100 +233.0669 4.11691 +235.0825 0.270203 +241.0723 0.15039 +243.1241 6.470825 +258.0988 0.60918 +258.1349 0.406224 +259.0828 0.206107 +260.1508 1.150757 +261.0982 2.217962 +276.1091 2.377825 +286.1288 1.279166 +304.1404 57.860968 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017707999916183326 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.1118 +# NumPeaks = 42 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +70.0287 0.245425 +70.0651 2.481617 +86.0058 0.24591 +96.0444 0.268652 +114.0007 50.237338 +116.0705 0.763465 +122.0599 0.263165 +128.0705 0.240494 +134.0357 0.110968 +137.0052 0.583547 +139.0213 0.499469 +139.0865 0.104929 +142.0499 0.842583 +160.0426 10.364609 +165.0659 0.348737 +167.0814 0.676372 +180.0476 3.353038 +183.0762 0.459754 +185.0922 0.14303 +190.0498 2.784566 +193.0609 1.144857 +206.0268 0.356233 +208.0427 85.339501 +211.0712 10.533068 +215.0484 1.150538 +216.102 1.161482 +220.0966 0.127981 +227.0486 0.288451 +228.0324 0.357949 +234.0218 6.054944 +252.032 0.108429 +255.0435 2.380379 +260.0738 0.107549 +275.0849 0.307498 +277.1007 2.314302 +280.0643 0.125458 +303.0802 1.226437 +303.0962 0.136865 +305.0953 6.130852 +321.0903 6.553507 +331.0748 1.463063 +349.0852 100 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017707999916183326 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.1118 +# NumPeaks = 93 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +57.9872 0.933312 +58.995 18.694357 +62.0058 0.178045 +65.0386 1.883877 +67.0542 0.994231 +68.0131 13.759428 +68.0495 5.972903 +68.9793 0.940053 +69.0447 1.704497 +70.0288 1.651133 +70.0651 20.500793 +71.0491 1.241446 +72.0808 0.751273 +74.0059 1.004827 +77.0386 0.788008 +78.0464 1.856316 +79.0542 9.841443 +81.0335 0.460669 +81.0573 0.449814 +82.0652 1.814071 +84.0807 0.761131 +85.0108 0.351556 +85.0397 0.325705 +86.0059 100 +86.99 1.019893 +87.0263 10.832503 +89.0385 3.236536 +91.0542 9.17411 +92.0494 1.216052 +94.0652 5.07366 +95.0491 11.554633 +96.0444 4.704158 +98.06 0.196754 +99.044 0.307551 +103.0542 0.284325 +105.0335 3.410672 +105.0448 1.421196 +106.0414 3.591855 +106.0651 25.627632 +107.0491 65.420639 +108.0445 0.223284 +109.0106 2.137808 +109.0761 2.781642 +110.06 1.283297 +113.0345 0.20943 +114.0008 94.622812 +114.0372 23.376711 +116.0494 4.572784 +117.0572 5.635344 +118.065 0.861657 +119.0491 5.524762 +120.0444 1.848998 +120.0568 2.252199 +121.0647 0.402342 +122.0599 4.378364 +123.0259 0.247729 +126.037 0.521451 +128.0709 0.37222 +129.9957 1.535553 +131.0366 0.236395 +131.0491 0.760674 +132.0444 0.991954 +132.0572 0.24539 +133.0286 1.277843 +133.0522 11.007265 +134.0364 4.723588 +134.06 71.481382 +135.0264 1.051893 +135.0678 0.292132 +136.0756 0.210121 +137.0056 25.426192 +137.0709 3.294184 +138.0135 0.349899 +139.0212 2.6788 +141.048 0.209842 +142.0322 0.301914 +144.0444 0.768021 +144.0557 4.783876 +145.0523 0.744769 +146.0601 4.411313 +147.0262 0.186016 +147.0676 0.287203 +150.0137 0.18317 +151.0213 2.111006 +160.0427 0.747721 +161.0709 0.848887 +162.0549 4.714706 +163.0211 4.342831 +165.0658 0.300855 +173.0301 0.213838 +178.0321 2.023931 +185.0711 0.219101 +189.0246 0.233832 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017707999916183326 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.1118 +# NumPeaks = 102 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +58.995 1.563662 +65.0385 0.116923 +68.013 1.743873 +68.0494 1.180291 +70.0287 1.044181 +70.0651 12.514384 +71.0491 0.819836 +72.0807 0.291247 +74.0059 0.404716 +79.0543 0.657746 +81.0335 0.109843 +82.0652 0.971257 +84.0808 0.330277 +86.0059 12.538516 +87.0263 1.05552 +89.0387 0.110312 +91.0542 0.574431 +94.0651 1.957464 +95.049 0.697808 +96.0444 2.881101 +97.0397 0.259001 +98.06 0.326019 +98.1293 0.162232 +99.0441 0.651845 +102.0008 0.13794 +105.0335 0.117372 +106.0651 4.306967 +107.0491 6.185317 +109.076 0.723328 +110.06 0.708993 +111.0918 0.339914 +113.0346 0.466209 +114.0008 100 +114.0371 12.98865 +116.0494 0.177428 +116.0704 0.13521 +117.0572 0.351274 +119.0492 1.537945 +120.0444 0.371452 +120.0569 0.135828 +121.0647 0.743736 +122.06 4.512189 +126.0371 0.485563 +128.0528 0.152831 +128.0707 0.46548 +129.9959 0.414368 +131.0492 0.428409 +132.0443 0.109327 +132.057 0.301936 +133.0283 1.032764 +133.0523 1.052202 +134.0364 2.535335 +134.06 49.952179 +135.0262 0.116074 +135.0441 0.633909 +136.0758 0.121728 +137.0056 9.669527 +137.0709 6.772347 +138.0135 0.157611 +139.0212 1.90211 +139.0866 0.479679 +141.0482 0.287127 +142.0323 0.764636 +144.0557 0.613509 +145.052 0.156718 +145.0648 0.118463 +146.06 1.508289 +147.0262 0.106974 +147.0679 0.593813 +148.0759 0.152923 +151.0213 1.007974 +153.0368 1.007258 +154.0326 0.107163 +160.0427 5.872037 +161.0711 0.292062 +162.0549 5.602501 +163.0211 3.521165 +165.0659 5.608805 +166.0319 0.520868 +167.0815 0.117281 +169.043 0.265321 +173.0712 0.121599 +174.0548 0.6064 +174.0914 0.340808 +178.0321 5.058938 +180.0477 2.847211 +181.0432 0.542687 +185.0919 0.140346 +188.0165 0.339579 +190.0321 0.27987 +190.0501 0.303223 +191.0162 0.145229 +193.0606 0.410783 +201.0421 0.270161 +206.0271 1.234159 +208.0429 0.168393 +209.0378 0.146503 +211.0534 0.342117 +216.0122 0.112573 +216.1018 0.332964 +234.0216 0.700262 +275.0855 0.142084 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018564000015430793 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1496 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +121.0659 100 +127.0764 5.59973 +249.1496 1.208338 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03429200006621613 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0973 +# NumPeaks = 58 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +56.9804 1.283637 +57.9756 0.191219 +58.996 0.808127 +59.9913 0.146123 +60.9753 0.230942 +65.0397 0.177651 +67.0301 0.231523 +70.9835 0.259904 +71.9913 11.725875 +72.9992 22.992025 +74.007 33.833316 +74.991 2.67364 +77.0397 0.682389 +82.0171 0.146713 +83.0251 35.660866 +83.9913 7.095135 +84.9991 0.215041 +86.007 7.186738 +89.0178 0.567869 +93.0346 100 +95.0251 2.820926 +95.0502 8.731176 +99.9863 10.206397 +102.0019 2.750538 +105.0345 1.264323 +108.0216 0.186021 +111.0023 1.43901 +111.9863 1.686575 +117.0346 1.552991 +118.0299 2.744817 +119.0502 8.596022 +120.0455 14.76841 +121.0295 0.18333 +123.0452 70.574785 +123.9988 0.266738 +125.0066 0.932304 +129.0128 14.045509 +129.0346 2.297688 +130.03 0.12279 +131.0377 0.541007 +132.0216 19.776182 +133.0295 29.338195 +134.0609 0.200867 +137.0066 4.513687 +144.0454 5.266547 +145.0294 0.705539 +146.0248 0.497572 +146.0612 3.013448 +147.0323 0.182135 +150.0144 0.77904 +151.0222 3.708641 +162.0019 2.250292 +162.0561 0.18196 +163.0224 1.504881 +172.0404 5.389495 +173.0484 0.156826 +188.0172 0.330583 +206.0285 0.190596 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018564000015430793 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1496 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +121.0659 100 +127.0764 0.635557 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016848000029767718 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.1595 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +55.0542 1.830346 +56.0495 0.247561 +57.0572 1.093906 +62.0236 0.255219 +70.065 0.246178 +72.0806 41.48585 +74.0235 0.229362 +83.0289 1.144005 +98.0599 22.463497 +116.0704 12.435379 +127.001 15.244039 +154.0119 3.069844 +180.0275 100 + +# SampleName = Meclozine +# InChI = InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3 +# InChIKey = OCJYIGYOJCODJL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047456000004331145 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.1936 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000000000010100100011001100000101110010011000010011000101101101001011010111101000000000000000000000000000 +105.0702 0.287915 +165.0705 1.428917 +166.0784 2.745844 +183.0814 0.263214 +189.1395 1.472176 +193.0768 0.168095 +201.0473 100 + +# SampleName = Famoxadone +# InChI = InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 +# InChIKey = PCCSBWNGDMYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1339 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001001001001000000010000010010111100000000100010110001001111111100000101110010111110101110101111111111000000000000000000000000000 +65.0386 100 +66.0464 3.036289 +72.0443 2.015435 +77.0385 1.971008 +79.0541 2.401181 +80.0495 2.006119 +89.0385 12.211556 +91.0542 12.107655 +92.0494 63.190253 +93.0572 88.736926 +95.0491 29.245538 +102.0464 14.866398 +105.0447 3.898784 +107.0604 13.290451 +111.0439 3.528563 +117.0333 2.458505 +117.0571 3.456907 +119.0489 6.779102 +128.0493 8.112375 +141.0697 2.158029 +146.0603 6.961108 +152.062 19.370195 +165.0699 15.014486 +166.0778 2.464238 +167.0731 3.704358 +167.0858 2.787644 +192.0803 2.364637 +193.0885 6.337465 +195.081 4.049261 + +# SampleName = Piracetam +# InChI = InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) +# InChIKey = GMZVRMREEHBGGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003559999981916917 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.0815 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010110000110011000100010000011100001110110001111011000011100110001101101111111010011000000000000000000000000000 +68.0494 0.786977 +69.0335 3.382197 +70.0651 12.301182 +80.0495 0.163988 +98.06 100 +126.0549 9.775696 +143.0814 0.159963 + +# SampleName = Piracetam +# InChI = InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) +# InChIKey = GMZVRMREEHBGGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003559999981916917 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.0815 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010110000110011000100010000011100001110110001111011000011100110001101101111111010011000000000000000000000000000 +68.0494 0.427672 +69.0334 1.66483 +70.0651 5.917767 +98.06 100 +126.0549 21.77351 +143.0815 0.49986 + +# SampleName = Piracetam +# InChI = InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) +# InChIKey = GMZVRMREEHBGGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003559999981916917 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.0815 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010110000110011000100010000011100001110110001111011000011100110001101101111111010011000000000000000000000000000 +68.0495 4.323823 +69.0335 25.963939 +70.0651 56.063842 +80.0494 0.505421 +98.0601 100 +126.0549 1.161424 + +# SampleName = Spiramycin +# InChI = InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 +# InChIKey = ACTOXUHEUCPTEW-BTKFSUNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018952000004901493 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.5213 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010100000000110011001010111010010001001100110101011001110011100110111110111111010111111110111000000000000000000000000000 +59.0491 0.323404 +69.0335 0.111883 +71.0491 0.190999 +72.0807 0.251513 +73.0522 0.47254 +73.0648 0.479872 +81.0698 0.561281 +83.0491 19.882991 +84.0807 1.703731 +85.0284 0.738731 +85.0648 0.238322 +86.06 0.229466 +87.044 0.747593 +88.0756 6.666141 +97.0648 0.806063 +98.0964 6.491864 +99.0804 0.624185 +100.0756 2.462373 +101.0597 28.50778 +102.0913 0.112152 +109.0648 0.496094 +112.0757 0.582258 +113.0597 0.179129 +114.0913 1.965874 +115.0991 1.38489 +116.0705 4.690445 +116.107 0.466412 +126.0913 0.523874 +127.0753 8.965687 +128.1069 0.245766 +130.0863 0.622749 +132.1019 6.063255 +142.1227 23.179921 +144.1017 0.209692 +145.0859 12.97864 +156.102 8.648994 +158.1176 1.114066 +160.1332 0.595815 +172.0968 0.611497 +174.1124 100 +185.1324 0.171242 +192.123 0.31214 +214.1437 0.25604 +217.1589 0.106171 +232.1544 1.623348 +276.1808 0.733093 +318.1913 0.948166 +331.1906 0.275206 +522.3062 0.50732 +540.3159 1.849682 +699.4436 0.20864 +843.5207 0.270404 + +# SampleName = Enoxacin +# InChI = InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) +# InChIKey = IDYZIJYBMGIQMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04462399999738409 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1357 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000000000010010000000001110110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +234.104 0.597553 +257.1398 0.820648 +277.146 3.411997 +303.1241 1.30734 +321.1358 100 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004732000007834358 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.0134 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +57.0319 0.141725 +57.0336 0.747016 +127.0182 1.81836 +161.9872 37.167478 +218.0135 100 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004732000007834358 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.0134 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +57.0336 5.87523 +126.0106 0.291164 +127.0184 100 +161.9872 83.10697 +200.0026 0.267844 +218.0135 2.277911 + +# SampleName = Enoxacin +# InChI = InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) +# InChIKey = IDYZIJYBMGIQMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04462399999738409 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1357 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000000000010010000000001110110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +70.0651 0.570628 +205.0648 0.892552 +206.0725 2.211101 +206.0842 0.164592 +207.0932 0.185595 +208.0881 0.597896 +220.0877 0.261037 +221.0956 0.168469 +228.1003 0.199773 +229.1085 1.888527 +232.0516 0.203499 +234.1038 13.212596 +250.0627 0.134988 +257.1397 13.126179 +277.146 11.338815 +278.0938 0.784923 +301.1302 0.561848 +303.1245 4.222664 +321.1358 100 +323.1395 0.146723 + +# SampleName = Enoxacin +# InChI = InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) +# InChIKey = IDYZIJYBMGIQMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04462399999738409 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1357 +# NumPeaks = 138 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000000000010010000000001110110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +68.0495 3.261688 +70.0651 14.557367 +71.0605 0.269737 +83.0605 0.299082 +84.0683 0.468775 +99.0354 0.938721 +105.0448 1.430534 +108.0244 2.670991 +110.0402 1.165389 +114.0349 2.417722 +117.0447 3.280711 +122.04 5.483576 +123.0353 2.812089 +125.051 1.437918 +128.0507 5.566057 +129.0448 9.069654 +130.0401 1.193244 +131.0604 1.600972 +133.0396 1.505551 +135.0353 3.354917 +135.0553 5.892157 +136.0434 5.244715 +136.056 0.312177 +137.051 7.201198 +139.0304 1.041754 +143.0605 0.762737 +144.0557 1.166113 +145.0398 2.321596 +149.0511 15.203805 +150.0464 1.846867 +150.0591 2.05788 +151.0303 6.583987 +151.0544 2.549479 +151.0667 1.98368 +153.0459 8.824241 +154.041 0.283992 +155.0613 2.64064 +156.0557 20.365517 +157.0635 1.794399 +158.0712 2.178643 +160.0505 0.499685 +160.0874 0.271251 +161.051 1.318658 +162.0589 0.82501 +163.0303 4.670348 +163.0546 1.40231 +163.0664 1.677751 +164.0381 1.817983 +164.062 2.510452 +165.046 3.838614 +166.0539 0.416239 +166.0777 1.937787 +168.0561 1.182099 +170.0714 1.021283 +171.0667 1.043594 +172.0868 1.862104 +175.0542 4.561144 +176.062 31.476467 +177.0458 4.884575 +177.0697 26.290967 +178.0414 6.514775 +178.0536 10.000966 +178.0774 4.746316 +179.0253 6.191072 +179.05 2.710126 +179.0616 26.606952 +180.0568 14.838255 +181.0411 1.48489 +182.0717 2.05578 +184.0507 3.93506 +184.0871 0.896329 +185.0587 1.308661 +186.0663 12.22296 +187.0616 0.592566 +188.0619 5.654082 +190.0411 1.784626 +190.0776 15.090413 +191.0489 0.832336 +191.0615 1.276109 +191.0853 1.172479 +192.0568 5.350836 +192.0694 1.686981 +192.0932 0.461723 +194.0721 0.485178 +196.0284 0.322757 +197.0825 0.868718 +198.0667 0.234077 +199.0615 1.239392 +199.098 1.633489 +200.0694 1.214673 +200.0816 0.210326 +201.0775 0.279924 +202.0413 2.728736 +202.0775 1.726097 +203.0853 0.235416 +204.057 100 +205.0407 1.073682 +205.0648 15.435505 +205.1011 5.160013 +206.0362 2.047776 +206.0726 18.276559 +209.0357 3.331742 +210.0661 1.309352 +211.098 0.419256 +212.0456 1.988952 +212.1059 0.930813 +213.0771 0.498377 +214.0864 0.251069 +214.0968 0.225652 +215.0491 0.998843 +217.0885 0.88774 +218.0353 1.538198 +218.0728 0.954998 +218.0963 0.484082 +219.0807 0.320887 +220.0882 0.456839 +223.0515 2.604222 +224.0468 8.378403 +225.0312 1.543444 +227.093 1.77611 +230.0364 0.415564 +230.056 2.756347 +230.0726 4.01052 +232.0518 39.625195 +234.1039 1.075354 +236.0468 4.483012 +245.067 0.26691 +248.0468 1.041375 +250.0624 71.989181 +255.0866 0.329374 +258.0675 2.649374 +259.1358 0.431699 +264.078 0.441858 +273.0978 0.482259 +275.1309 0.269616 +276.078 5.443577 +293.1044 1.259383 +321.1359 3.302285 + +# SampleName = Enoxacin +# InChI = InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) +# InChIKey = IDYZIJYBMGIQMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04462399999738409 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1357 +# NumPeaks = 142 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000000000010010000000001110110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +68.0494 1.999565 +70.0651 15.709429 +83.0605 0.271562 +84.0683 0.311523 +99.0354 0.193901 +105.0447 0.24869 +114.0351 0.665439 +117.0448 0.868128 +122.0401 0.661325 +123.0352 0.359388 +125.0509 0.164409 +128.0507 1.476413 +129.0451 1.147669 +133.0401 0.183906 +135.0352 0.657756 +135.0554 3.047378 +136.0433 1.510215 +136.0557 0.332447 +137.051 3.577721 +139.0302 0.205628 +143.0605 0.217339 +144.0557 0.274578 +145.0398 1.25318 +149.0512 2.537403 +150.0592 0.205924 +151.0305 2.724874 +151.0666 0.936977 +153.0459 1.657182 +154.0408 0.216339 +155.0614 1.334307 +156.0557 4.662915 +157.0635 1.019816 +158.0715 0.758633 +160.0505 0.1948 +160.0872 0.224108 +162.0588 0.277239 +163.0302 0.84395 +163.0667 1.084591 +164.0381 0.786478 +164.0619 0.937133 +165.0459 2.214407 +166.0537 0.292207 +166.0777 1.109438 +170.0715 0.223556 +172.087 1.193348 +175.0539 1.188989 +176.062 9.17273 +177.0464 1.291916 +177.0697 12.565783 +178.0421 1.354598 +178.0537 6.768501 +178.0775 6.025906 +179.0499 2.689904 +179.0616 21.174793 +180.0569 9.219428 +180.0931 1.088382 +181.041 0.324648 +182.0723 0.704132 +184.0505 1.149545 +184.0873 0.365682 +185.0586 0.729248 +186.0663 11.699428 +187.0614 0.971095 +187.0741 0.286582 +188.062 1.781139 +190.0407 0.323546 +190.0777 3.049913 +191.0489 0.684919 +191.0616 0.991055 +191.0855 1.574717 +192.0567 3.46612 +192.0691 1.801823 +192.093 0.713215 +194.0723 0.38042 +196.0288 0.191979 +197.0818 0.262708 +198.0657 0.282402 +199.0616 1.082678 +199.0979 1.186132 +200.0694 1.901587 +200.0823 0.201879 +201.0776 0.359326 +202.0413 0.621983 +202.0775 0.265197 +203.0853 0.30547 +204.057 59.113798 +205.0647 29.894691 +205.1011 3.442094 +206.0726 39.94981 +206.0841 2.026701 +207.0811 0.188725 +207.093 0.276531 +208.0883 1.393613 +209.0361 2.109025 +210.066 0.259526 +211.0978 0.639682 +212.0458 0.772029 +212.1055 1.158667 +213.0771 0.850651 +214.0851 0.379626 +214.0975 0.649156 +215.0489 0.262014 +217.0884 0.763225 +218.0727 0.805945 +218.0963 0.795646 +219.0803 0.338892 +220.0882 1.55904 +223.0515 1.245462 +224.0468 6.834955 +227.0927 2.757784 +227.1293 1.080826 +228.1003 0.243299 +229.1085 2.360519 +230.036 0.761477 +230.0558 1.114612 +230.0727 3.485862 +231.0816 0.21663 +232.0518 59.687525 +234.1039 7.397493 +236.0469 1.806976 +237.0672 0.819429 +245.0668 0.295456 +247.099 0.336433 +247.1345 0.307834 +248.047 0.798067 +250.0624 100 +255.0873 1.375816 +255.1246 0.771906 +258.0673 5.742984 +259.1355 1.159149 +260.0829 0.39484 +264.0782 1.698479 +273.0981 1.575798 +275.0938 2.726785 +275.1304 1.922439 +276.0781 8.65744 +278.0936 0.872238 +291.0892 0.20217 +293.1046 7.604382 +301.1294 2.637923 +303.1242 1.805428 +321.1359 38.620757 + +# SampleName = Thiazopyr +# InChI = InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 +# InChIKey = YIJZJEYQBAAWRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03411599999481041 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.1004 +# NumPeaks = 269 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000000000000010011000000010001011010000100001001110100000110001100100111101001010000010011001101001011001111111111111000000000000000000000000000 +58.995 4.761613 +60.0028 5.420126 +61.0106 100 +68.9792 0.581565 +73.0647 0.648632 +75.0262 0.555237 +76.0215 2.060456 +122.0395 0.518894 +128.0621 0.830658 +129.0698 3.67476 +136.9926 0.756928 +145.0646 0.645064 +146.0058 0.784654 +147.0602 0.968132 +154.065 5.861732 +155.06 2.8334 +155.0728 1.116304 +160.0554 1.140554 +161.0506 0.510352 +166.0118 0.869281 +170.0594 0.820137 +172.0212 2.669896 +172.0553 0.72197 +173.0165 0.991152 +173.0505 0.725457 +173.0706 2.105598 +174.0711 10.769963 +175.0788 1.11106 +179.0535 0.747774 +180.0613 1.07761 +181.0565 0.562407 +181.0756 2.001282 +183.0552 0.631383 +184.0025 2.545657 +184.0226 0.738759 +184.0554 0.652508 +185.0165 0.704877 +186.0179 2.60247 +186.0584 3.299297 +187.0663 2.008019 +188.0504 0.970217 +189.0476 0.762631 +190.0461 2.187993 +191.0271 1.025006 +191.0411 2.639458 +192.0274 0.915426 +192.0617 0.932961 +192.0815 12.558273 +193.0222 3.495195 +193.0769 2.791382 +194.0064 0.603011 +194.0772 2.115921 +195.0161 2.15943 +197.0505 3.410888 +198.0054 0.676393 +198.0177 1.130359 +199.0473 2.745589 +199.0861 2.18987 +200.0741 2.670118 +201.0819 6.52816 +201.9927 0.584847 +202.0659 3.762317 +203.0004 4.151438 +203.0611 2.010579 +203.0737 0.934525 +204.0148 2.595792 +204.0272 0.637125 +204.0617 2.404027 +205.0229 3.699568 +206.0308 0.594318 +206.0648 10.714751 +207.0367 0.815257 +207.0726 2.624775 +207.9938 0.5407 +208.0019 3.480263 +208.0564 2.066327 +208.9975 3.085116 +210.0057 1.815325 +210.0374 1.071824 +210.0522 5.810658 +211.0129 2.568233 +211.0324 2.194222 +211.0476 2.824674 +213.0265 4.182095 +213.0472 0.907102 +213.0817 0.713549 +213.9932 0.569761 +214.0128 1.100396 +214.0534 0.754183 +214.9879 2.525814 +215.0071 2.484896 +215.0222 0.665154 +215.0612 2.209131 +215.0972 0.67357 +215.996 2.751818 +217.057 7.286865 +218.0305 0.883236 +218.0643 0.694184 +219.0379 6.061657 +219.0721 2.216645 +220.0223 1.884729 +220.0571 0.646824 +220.0764 0.670602 +221.0176 4.809989 +221.0316 0.61686 +221.0881 5.139026 +222.0247 1.892378 +222.0396 2.480578 +222.0721 17.301057 +223.0128 3.627746 +223.0677 4.498771 +223.9842 0.854547 +223.9974 0.530053 +224.0209 5.226478 +224.0677 3.966419 +225.0288 13.472995 +225.046 0.736518 +225.9802 0.523971 +226.0131 0.817759 +226.0364 2.253168 +226.9881 0.85841 +227.0085 0.559237 +227.0432 1.943251 +227.9971 0.968793 +228.0083 4.602396 +228.0619 0.78715 +229.0035 4.669026 +229.0767 7.645104 +230.0119 9.14513 +230.0446 1.917777 +231.0023 0.740298 +231.0381 2.545927 +231.0713 0.523689 +232.01 4.308451 +232.9791 2.758949 +232.9988 0.982462 +233.0334 4.722527 +233.0522 4.183465 +233.9993 2.610017 +234.0596 6.14 +234.9948 1.524681 +235.0139 10.002462 +235.0328 2.457327 +235.0479 0.971564 +235.0673 5.98647 +236.9925 5.642991 +237.0287 0.600603 +237.048 2.97254 +237.0631 5.588071 +238.0468 3.849854 +238.0703 0.940074 +239.0084 0.768845 +239.0436 6.267877 +239.0992 0.608983 +240.0133 2.427371 +240.0284 0.781192 +240.988 0.470042 +241.0048 0.606633 +241.0236 4.946935 +242.0103 2.211497 +242.046 2.605601 +242.9832 6.017977 +243.0194 6.950014 +243.0545 1.140716 +243.0922 0.595037 +243.9913 3.565718 +244.0029 0.72715 +244.0269 7.192166 +244.9994 1.230353 +245.0525 4.052378 +245.9867 2.185954 +246.9941 4.572108 +247.0325 4.195084 +247.0482 2.872616 +247.0686 0.58801 +248.0025 10.901199 +248.0154 2.023443 +249.011 3.69594 +249.083 14.311406 +250.0199 1.075998 +250.0671 3.820774 +251.0082 5.562766 +251.0624 3.595327 +251.0783 0.624932 +252.0162 5.54687 +253.0003 4.526535 +253.0234 5.559777 +253.0581 2.638217 +253.9963 0.538437 +254.0115 1.359537 +255.0194 21.161581 +255.037 3.202252 +255.0493 1.268048 +256.0031 9.078368 +256.0263 3.91797 +256.0462 0.605858 +256.0567 3.911817 +256.9996 3.466293 +257.0348 2.510875 +257.0546 1.338664 +257.0704 2.030988 +258.0066 5.683755 +259.0145 2.072585 +259.049 1.865085 +260.0039 1.00176 +260.9936 2.688113 +261.0291 1.102555 +262.0177 4.35704 +262.0528 0.531943 +262.9894 5.35781 +263.0085 1.03493 +263.0625 1.0862 +263.9975 0.588637 +264.9873 3.262552 +265.0446 1.469117 +265.0582 11.792656 +267.0387 2.906791 +268.0232 3.081674 +269.0193 3.614289 +269.0745 0.834368 +269.0886 5.906454 +270.9785 3.586403 +271.0143 52.477047 +271.0685 10.017578 +271.9857 5.424492 +271.9987 1.860546 +272.0221 11.411685 +272.0686 0.657333 +272.9935 0.909459 +273.0291 0.842078 +274.0173 3.485654 +275.0256 99.093715 +276.0334 63.229713 +277.0039 0.693593 +277.0599 2.070783 +279.0026 1.797722 +279.0736 0.745184 +280.0101 3.916783 +280.0399 2.40294 +282.0423 0.803354 +282.0602 0.549004 +283.0142 7.61524 +285.0496 3.236608 +285.0644 5.743439 +287.0449 4.47405 +288.0296 9.221343 +288.988 0.662409 +289.0243 2.390246 +290.9842 9.533806 +291.0203 10.333559 +291.9921 1.39974 +293.0545 3.177739 +294.007 0.489614 +297.0849 2.170778 +299.0091 39.795573 +300.017 41.752871 +303.0205 49.859613 +304.0122 1.057619 +306.0079 1.336295 +307.0336 0.5606 +307.0502 0.614695 +310.0382 0.801793 +314.0316 0.747406 +315.0403 6.64944 +317.0202 2.730917 +319.0154 76.055116 +327.0398 0.701704 +327.0569 2.126331 +335.0469 14.888686 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017707999916183326 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.1118 +# NumPeaks = 68 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +58.9949 0.101161 +68.0129 0.101238 +70.0288 0.570976 +70.0651 8.793997 +71.0491 0.273418 +72.0807 0.230711 +86.0059 0.889373 +94.0651 0.101737 +96.0443 1.543711 +98.06 0.131037 +99.044 0.464708 +107.049 0.398723 +110.06 0.247153 +113.0345 0.119147 +114.0008 100 +116.0705 0.753084 +122.06 1.02138 +126.0371 0.251098 +128.0528 0.219322 +128.0704 0.441538 +133.0284 0.312794 +134.06 12.133107 +137.0055 2.958361 +137.071 0.783916 +139.0213 0.694235 +139.0867 0.414508 +142.0499 0.72086 +146.06 0.116695 +148.0757 0.346667 +153.037 0.237018 +160.0427 11.914698 +162.0549 2.194473 +163.0214 0.57299 +165.0368 0.25124 +165.0658 4.926066 +166.0325 0.112135 +167.0814 0.638759 +174.055 0.454614 +178.0321 1.460424 +180.0477 7.448408 +183.0764 0.677658 +185.0922 0.613086 +190.0499 7.478685 +191.0159 0.554282 +193.0607 3.980367 +194.027 0.346653 +206.0272 1.475833 +208.0427 9.275227 +209.0378 0.433615 +211.054 0.605265 +211.0713 8.440243 +215.0486 0.994229 +216.102 1.030909 +220.0972 0.210428 +222.046 0.573489 +227.0488 0.637207 +234.0219 5.733506 +252.0325 0.552135 +255.0435 0.801598 +260.074 0.103551 +275.0848 2.291873 +277.1003 0.978312 +293.0958 0.101848 +303.0803 1.240415 +303.0972 0.11739 +305.0954 1.296028 +321.0903 3.111429 +349.0851 1.256826 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04326800001308584 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.9988 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +88.0193 13.501523 +123.9959 31.994638 +124.9799 4.404087 +149.9752 0.949425 +159.9726 100 +160.9567 3.521088 +199.9672 1.096198 + +# SampleName = Tetrachlorophthalic acid +# InChI = InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16) +# InChIKey = WZHHYIOUKQNLQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04326399999854402 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.8634 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000010010100110001010001000100101001111000000000000000000000000000 +212.8837 100 +256.8737 2.841833 + +# SampleName = Spiramycin +# InChI = InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 +# InChIKey = ACTOXUHEUCPTEW-BTKFSUNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018952000004901493 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.5213 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010100000000110011001010111010010001001100110101011001110011100110111110111111010111111110111000000000000000000000000000 +59.0492 4.56091 +69.0334 1.714649 +70.065 2.931834 +71.0491 1.133869 +72.0444 1.028699 +72.0807 3.728667 +73.0522 9.965223 +73.0647 2.083652 +74.0964 0.189924 +79.0542 2.363299 +81.0699 4.756118 +83.0491 100 +84.0807 8.413688 +85.0284 6.501183 +85.0647 1.56011 +86.06 2.909022 +87.044 10.544049 +88.0756 74.225292 +95.049 0.369797 +95.0854 0.260504 +97.0648 5.532951 +98.0964 40.378029 +99.0804 3.73665 +100.0757 12.204134 +101.0597 50.686253 +102.0912 0.434627 +105.0698 0.94141 +107.0856 0.401411 +109.0648 2.393513 +111.044 0.860162 +112.0757 2.902478 +113.0596 0.5273 +114.0913 14.288328 +115.0991 9.790583 +116.0705 30.501545 +116.1068 2.002366 +119.0855 0.208171 +124.1122 0.303076 +126.0914 3.032957 +127.0753 9.490243 +128.1068 1.032305 +130.0864 1.742758 +131.0855 0.360277 +132.1019 8.04862 +133.1014 0.225901 +142.1227 30.396287 +143.0855 0.258612 +144.1018 0.440705 +145.0859 4.044341 +145.1012 0.292685 +147.1172 0.297376 +156.1019 17.608207 +157.1011 0.360693 +158.1177 0.782243 +159.1164 0.245649 +160.1329 0.340201 +169.101 0.23237 +172.0968 0.765282 +174.1124 69.587143 +185.132 0.200781 +214.1437 0.731903 +232.1547 0.385371 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03429200006621613 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0973 +# NumPeaks = 25 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +72.9991 0.276778 +74.0068 0.240327 +83.025 0.357803 +86.0071 0.185974 +89.0179 0.339987 +93.0346 3.580198 +99.9862 0.569285 +120.0455 0.398283 +129.0129 19.940092 +132.0215 0.184864 +133.0294 0.824681 +137.0066 0.199101 +146.0613 0.431078 +162.0558 0.277375 +163.0224 0.418989 +171.0598 0.612506 +172.0404 0.738658 +189.067 1.990434 +206.028 38.989676 +223.0546 100 +226.0655 0.867714 +254.0696 0.128204 +269.0932 0.180045 +303.0809 3.618402 +320.1074 5.939758 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017707999916183326 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.1118 +# NumPeaks = 108 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +57.9872 0.199073 +58.995 5.178737 +65.0386 0.494947 +67.0542 0.461926 +68.0131 5.474855 +68.0494 2.776078 +69.0448 0.641508 +70.0287 1.244168 +70.0651 14.00477 +71.0492 0.87726 +74.0059 0.851275 +77.0386 0.163638 +78.0464 0.219657 +79.0542 3.223106 +81.0336 0.209808 +81.0574 0.152806 +82.0651 1.697562 +84.0808 0.530436 +85.0397 0.199604 +86.0059 41.235257 +86.9899 0.216591 +87.0263 4.155323 +89.0386 0.724336 +91.0542 2.098254 +92.0495 0.441189 +94.0651 3.2018 +95.0491 2.746432 +96.0444 3.992187 +97.0396 0.419658 +98.06 0.453456 +98.1292 0.229214 +99.0441 0.551103 +102.0006 0.139426 +103.0543 0.11852 +105.0336 0.713471 +105.0446 0.16605 +106.0413 0.990652 +106.0651 12.725127 +107.0491 22.312267 +109.0106 0.516671 +109.0761 1.537368 +110.0598 1.192829 +111.0916 0.156466 +112.0755 0.160921 +113.0345 0.18618 +114.0008 100 +114.0371 19.479366 +116.0494 1.259558 +117.0572 1.493743 +118.065 0.116143 +119.0491 3.501525 +120.0444 0.693698 +120.0569 1.078409 +121.0647 0.595369 +122.06 5.35638 +123.0263 0.131183 +123.0439 0.192334 +126.0372 0.468087 +128.0529 0.111518 +128.0707 0.463934 +129.9958 1.193292 +131.0492 0.677384 +132.0444 0.43964 +132.057 0.463244 +133.0284 1.327511 +133.0522 3.819666 +134.0364 3.839789 +134.06 61.323838 +135.0262 0.46123 +135.0442 0.570842 +135.0682 0.114026 +137.0055 15.249106 +137.0709 5.256491 +138.0132 0.177281 +139.0211 2.048224 +139.0865 0.236302 +141.0483 0.171493 +142.0324 0.730133 +144.0446 0.131963 +144.0557 2.569419 +145.052 0.145509 +145.065 0.138299 +146.0601 2.16518 +147.026 0.102529 +147.0679 0.556161 +148.0764 0.118816 +150.0128 0.101632 +151.0212 1.868201 +153.0369 1.019036 +160.0426 2.460355 +161.0711 0.428276 +162.0549 5.471246 +163.0211 4.010596 +165.0656 1.729689 +166.0317 0.125682 +173.0294 0.159914 +173.0712 0.215466 +174.0551 0.627904 +174.0915 0.228192 +175.0626 0.148779 +178.0321 4.148018 +180.0478 0.758174 +185.0713 0.171772 +188.0169 0.434173 +189.0245 0.155351 +190.0322 0.461703 +201.0418 0.210754 +206.027 0.450467 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03429200006621613 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0973 +# NumPeaks = 49 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +57.9757 0.144276 +71.9913 0.56793 +72.9754 0.151522 +72.999 1.014246 +74.007 3.854296 +74.991 0.141975 +83.0251 5.318828 +83.9914 1.229432 +86.007 2.944321 +89.0179 1.12329 +93.0346 65.700455 +95.0251 0.981562 +99.9862 7.985157 +102.002 0.728545 +105.0342 0.328183 +111.0022 0.461438 +111.9863 1.555702 +118.0301 0.510559 +119.0501 0.49017 +120.0455 4.249689 +123.0452 1.500543 +123.9988 0.245561 +125.0067 0.448387 +129.0129 100 +132.0216 2.374343 +133.0294 10.70022 +137.0066 2.592003 +144.0454 0.342656 +145.0295 0.372554 +146.0611 5.810981 +148.0406 0.507484 +151.0222 1.217614 +160.0402 0.110808 +162.056 1.450707 +163.0224 6.404792 +163.9939 0.251482 +171.0597 1.206453 +172.0404 10.742935 +178.0332 1.625325 +181.044 0.683865 +188.0177 0.901459 +189.0669 6.6538 +206.028 98.269308 +223.0546 23.303523 +226.0651 0.292951 +226.0871 0.266324 +254.0695 0.258158 +269.093 0.295587 +303.0811 0.50692 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03429200006621613 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0973 +# NumPeaks = 56 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +56.9805 0.190773 +57.9757 0.291695 +58.9961 0.123688 +65.0397 0.107348 +70.9835 0.132059 +71.9913 2.041409 +72.9754 0.743802 +72.9991 6.084996 +74.007 12.712974 +74.991 0.580594 +83.0251 18.831444 +83.9913 4.554751 +86.007 8.107559 +89.0178 0.668748 +93.0346 100 +95.0251 2.200825 +95.0502 0.518308 +99.9863 12.895896 +102.0019 2.483474 +111.0023 1.126044 +111.9863 2.779261 +117.0346 0.131352 +118.0299 1.163646 +119.0503 2.480994 +120.0455 7.809855 +121.0295 0.189172 +123.0452 11.401255 +123.9988 0.167107 +125.0067 0.793154 +129.0129 67.028733 +132.0216 10.588998 +133.0295 33.859682 +134.0609 0.107557 +137.0066 4.145538 +144.0454 1.795714 +145.0294 0.53528 +146.0611 6.338356 +147.0324 0.345267 +148.0404 0.505176 +150.0144 0.151131 +150.0559 0.309909 +151.0222 3.240654 +160.0402 0.414435 +162.0019 0.705477 +162.056 1.040279 +163.0223 5.012278 +163.9938 0.177979 +171.0602 0.138165 +172.0404 14.201724 +173.0479 0.308554 +178.0329 1.324466 +188.0177 1.589639 +189.067 1.669128 +206.028 16.536761 +223.0544 0.659408 +254.0702 0.104601 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016848000029767718 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.1595 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +55.0542 1.08147 +57.0573 0.434741 +72.0806 39.52893 +83.0289 0.380399 +98.0599 21.363115 +114.1275 0.282308 +116.0704 30.679348 +127.001 2.803213 +154.0117 1.093506 +180.0275 100 +197.054 1.895846 + +# SampleName = Carbofuran +# InChI = InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) +# InChIKey = DUEPRVBVGDRKAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03066000002149849 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000001000001010001000010000000001001000010001100010110101010001001100001000010101011010011010011111111111000000000000000000000000000 +51.0229 0.227078 +55.0543 0.216665 +58.0287 1.471914 +67.0542 0.239646 +91.0541 2.097096 +95.049 0.538776 +105.0332 0.142582 +107.049 0.13791 +109.0283 0.589505 +111.0439 1.075021 +119.0491 0.170385 +119.0854 3.223025 +123.0439 100 +137.0596 7.232591 +137.0958 0.481004 +147.0803 3.10637 +165.0908 40.274173 +222.1123 0.119991 + +# SampleName = Captan +# InChI = InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+ +# InChIKey = LDVVMCZRFWMZSG-OLQVQODUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008535999995729071 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.9414 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000000000000000000101100000001100001010000110010101001010101110010100001000110100101000010110000010000101000111011010111000000000000000000000000000 +77.0385 0.105722 +79.0542 11.967681 +81.0699 1.495477 +94.9352 0.910278 +95.9669 0.148051 +104.0496 0.441196 +106.0651 6.194006 +113.0153 0.560488 +125.0151 0.426689 +127.0309 0.379758 +129.9281 0.268743 +131.9669 0.265032 +134.06 7.291689 +136.0215 0.737406 +140.0262 0.698825 +145.9826 0.404297 +147.9714 1.612713 +155.907 0.406762 +156.9875 0.117482 +168.021 0.111352 +171.9982 2.058293 +176.0028 0.133471 +179.9436 3.043169 +203.9979 5.939725 +207.9751 1.176365 +235.9699 47.067569 +263.9648 100 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03154000000904489 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0102 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +53.0023 14.869181 +53.0387 36.669011 +55.0179 59.775571 +57.0336 41.553134 +61.0397 7.925346 +65.0386 66.126102 +69.0335 100 +70.0289 8.202221 +73.0284 13.303155 +84.0444 8.687117 +85.0284 47.481761 +94.0413 82.833787 +97.0285 19.584835 +129.0103 93.60552 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030608000031406846 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0466 +# NumPeaks = 79 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +58.9951 0.365694 +66.0465 0.173987 +70.0287 1.573623 +72.9981 0.944114 +74.0059 2.461162 +77.0385 0.150412 +79.0542 7.178516 +86.0059 2.052096 +87.9948 3.655222 +89.0383 0.147523 +90.0105 0.123397 +90.0463 0.818767 +91.0542 10.903987 +93.0447 0.113424 +95.0491 0.327033 +100.0216 0.122588 +102.0105 0.191448 +103.0543 0.697213 +106.0652 100 +114.0008 15.573213 +115.0542 0.375221 +117.0573 4.064711 +118.0413 35.648229 +118.065 24.529197 +119.0491 3.95059 +120.0805 0.109644 +121.0105 2.097416 +123.0263 2.827805 +125.0167 0.157207 +127.0324 0.400966 +128.0493 0.330394 +129.0214 1.059755 +130.0652 1.289205 +131.0493 0.137298 +131.0728 0.171633 +132.0445 0.15539 +132.0807 0.418906 +133.0759 0.113584 +134.0004 0.16559 +134.0601 0.751589 +135.0264 0.419616 +137.0423 0.552203 +143.967 0.12945 +146.0601 8.44316 +147.0263 1.855062 +150.0373 7.568225 +155.0007 0.134512 +156.0808 0.177969 +157.0166 0.134113 +158.0003 0.622385 +158.0602 1.222186 +159.0678 0.179665 +159.9619 0.152371 +159.9797 0.43935 +160.9933 0.699406 +162.0372 2.855722 +163.045 0.441152 +164.0529 5.177296 +171.9618 0.347073 +174.0379 2.118596 +174.055 22.866862 +177.9724 13.474657 +178.0322 2.914998 +181.0759 0.166058 +182.0842 0.299498 +188.0529 0.150456 +189.9724 0.483169 +190.0322 0.783388 +191.04 11.684818 +192.0478 2.530977 +198.037 0.374605 +204.9835 0.425982 +205.9912 0.369268 +209.0709 0.110101 +213.0483 0.129681 +215.0642 0.751094 +226.0318 0.166523 +249.0249 0.155131 +307.0298 0.175159 + +# SampleName = Amiodarone +# InChI = InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +# InChIKey = IYIKLHRQXLHMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034211999945910065 +# MSLevel = MS2 +# IonizedPrecursorMass = 646.031 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000001000000000000000000000000010111010000011000110001011101111110100010011101001010011001011111111011111111111111000000000000000000000000000 +58.0652 100 +70.0652 0.200277 +72.0808 26.38358 +73.0886 7.675669 +74.0964 1.042691 +86.0964 60.717724 +100.1121 69.782252 +131.0492 0.191912 +159.0443 0.656454 +201.091 6.279249 +263.1063 0.360053 +272.9416 0.175723 +275.0699 0.260173 +276.078 3.444172 +277.0862 1.984332 +290.0939 0.711619 +319.1332 2.145844 +359.9649 0.255951 +372.8217 0.471765 +398.8377 0.73997 +476.072 1.684048 +516.9155 1.875557 +572.9415 2.681872 +646.031 74.604321 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021391999950992613 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0321 +# NumPeaks = 81 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +56.9804 16.835719 +57.9757 62.648595 +58.9961 1.887601 +65.0145 7.44246 +65.9985 10.293708 +67.0302 6.557854 +70.9837 1.18197 +72.0091 8.704516 +74.007 1.794631 +81.9756 7.385703 +83.9914 16.476897 +84.0091 7.212647 +86.0069 19.982242 +86.9909 2.624047 +90.0223 2.313103 +91.0302 32.929942 +93.0458 97.669661 +96.9992 15.989066 +98.007 22.140047 +99.9862 2.298478 +101.0396 2.120721 +105.0458 16.653609 +106.0172 1.603294 +107.0124 1.693826 +107.0251 2.136565 +108.009 2.245378 +108.9992 7.467008 +110.0071 44.698109 +111.0198 2.654514 +111.9861 5.799471 +116.0507 20.250009 +118.041 1.699224 +119.0251 21.694871 +121.0407 6.62349 +123.0023 28.102824 +124.01 100 +124.994 7.161635 +125.0179 41.344406 +126.0019 13.209199 +128.0176 1.944009 +135.0023 11.024931 +135.0201 1.300707 +135.9863 40.418712 +136.994 20.532574 +137.0178 2.686549 +139.0337 11.161252 +146.0122 14.170584 +147.0198 2.472405 +150.9971 54.86838 +152.005 64.304293 +153.0128 32.986699 +153.997 1.86166 +154.0205 2.18392 +156.0693 14.750165 +159.0563 6.131481 +171.0564 8.22365 +172.0405 9.88666 +173.0481 44.039486 +174.9557 2.603155 +175.0508 5.067899 +178.9919 2.573383 +180 60.466764 +181.0771 2.275671 +187.0514 59.547686 +189.0493 20.806087 +189.067 41.332393 +196.0879 5.912984 +198.0675 2.833142 +200.0592 58.25168 +208.0878 12.321111 +209.0717 2.307357 +214.062 8.339253 +215.0645 1.853999 +216.0778 59.626206 +224.0602 1.377833 +224.0827 7.004248 +225.0489 2.692468 +225.0668 8.343431 +233.0389 44.137853 +240.0777 2.823914 +258.0697 2.610815 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021391999950992613 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0321 +# NumPeaks = 95 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +56.9805 1.455823 +57.9756 14.364425 +58.9962 0.362241 +65.9985 0.746423 +67.0302 0.375631 +72.0092 1.664006 +74.007 0.436052 +81.9755 0.323104 +83.9914 5.941361 +84.0091 0.37347 +86.007 5.93967 +86.9911 0.689244 +91.0302 5.698317 +93.0458 29.642768 +96.9992 2.251062 +98.007 3.561894 +105.0459 5.238774 +107.0128 0.34091 +108.999 0.474531 +110.0071 15.641617 +111.9865 0.653302 +116.0507 2.416678 +119.0252 3.216567 +120.0567 3.934096 +121.0408 0.975654 +123.0024 2.795175 +124.0101 13.992834 +124.994 1.588598 +125.0179 13.931286 +126.002 5.023496 +127.0335 1.272588 +128.0175 0.619145 +131.9679 1.479644 +131.9858 1.421807 +135.0023 1.495148 +135.0198 0.673411 +135.9862 3.338348 +136.994 8.658497 +137.0178 1.856496 +137.0354 0.508594 +138.0018 0.980024 +139.0335 11.549329 +141.9968 0.351858 +143.0016 1.672322 +146.0121 3.519515 +147.0201 0.642543 +149.0356 3.748089 +150.9971 12.669551 +152.0049 21.090829 +153.0128 19.241662 +153.9968 3.639887 +154.0206 0.643389 +155.0019 0.513809 +159.0564 1.457045 +166.0334 2.856535 +171.0565 2.76877 +172.0404 0.376007 +173.0482 3.316971 +174.9559 5.121315 +175.0511 2.512758 +178.9923 0.612239 +179.9999 100 +181.0075 0.966821 +181.0769 2.26464 +185.0717 1.458642 +187.0513 20.459797 +189.0492 3.970038 +189.067 18.593058 +196.0878 2.57628 +198.0673 2.348364 +200.0593 3.822792 +207.0594 0.656027 +208.088 15.066307 +209.0722 2.372983 +211.9895 1.522727 +214.0623 6.054779 +215.0648 7.659915 +216.0777 52.412449 +224.0596 0.581935 +224.0828 5.573952 +225.0493 1.481288 +225.0669 3.914034 +226.0995 0.461939 +233.0389 30.453933 +240.0777 5.412236 +242.0761 1.426787 +243.0596 3.558183 +252.0778 12.77329 +258.0706 31.169535 +259.055 0.675666 +270.0471 7.485654 +276.0549 2.021407 +284.0499 1.39545 +286.0657 17.115764 +302.0606 4.359858 + +# SampleName = Buflomedil +# InChI = InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 +# InChIKey = OWYLAEYXIQKAOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034279999965747265 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1856 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110010001001000100000000001110000100110001111001000011011011011111011111111111111000000000000000000000000000 +68.0494 0.163938 +69.0334 7.15472 +70.065 11.857185 +71.049 5.584252 +72.0807 2.413258 +79.0542 0.189429 +83.0491 0.332522 +84.0807 0.915608 +86.0599 1.176595 +91.054 0.734434 +95.049 0.135454 +96.0807 0.142878 +97.0887 0.348932 +98.0599 12.727932 +103.0542 0.170932 +105.0698 1.135753 +107.049 0.120665 +108.0807 0.134229 +109.0647 0.393121 +112.112 0.35277 +114.0913 0.183972 +115.0542 0.147263 +117.0698 0.14865 +119.0489 0.328514 +121.0646 2.178115 +122.036 0.131203 +123.0803 1.558595 +125.0596 0.107668 +133.0646 0.110299 +135.0437 0.368851 +135.0803 0.806561 +136.0517 1.641712 +137.0596 0.82717 +138.0674 0.140999 +139.0753 2.942031 +140.1068 24.7465 +145.0647 0.135673 +146.0724 0.446623 +147.0804 0.567798 +149.0596 0.407916 +149.0708 0.168387 +149.096 0.147911 +150.0674 0.394175 +151.0752 2.252777 +152.0466 1.194191 +153.0545 0.173103 +153.0909 0.193548 +155.0701 0.363987 +159.0801 0.200424 +160.0881 0.101336 +161.0597 0.184648 +162.0674 0.343122 +163.0389 0.353321 +163.0751 0.464581 +165.0545 0.634376 +165.0909 2.22669 +166.0623 0.128116 +167.0701 2.012715 +168.0779 1.029285 +169.0858 1.213176 +175.0753 0.709122 +176.0831 0.313026 +177.0546 0.336235 +177.0909 4.058938 +178.0622 3.807298 +178.0986 1.916734 +179.0702 1.004357 +179.1066 0.929394 +180.0414 2.975291 +180.0779 0.454341 +181.0857 27.231047 +189.0543 0.604421 +189.0906 0.112359 +191.0701 5.582025 +191.1065 0.500485 +192.0778 0.188506 +193.0856 0.38392 +194.0936 0.956243 +195.065 100 +195.1011 12.864949 +198.0519 0.727186 +204.0779 3.690611 +207.1016 0.736646 +209.117 3.417745 +219.1013 0.463554 +221.1175 0.185772 +222.0884 1.769995 +237.1119 59.960166 +290.1746 0.113053 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030608000031406846 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0466 +# NumPeaks = 64 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +57.9873 0.708523 +58.995 5.304633 +60.984 3.25578 +62.006 0.14283 +64.0307 0.171067 +65.0386 2.341097 +66.0464 11.390075 +67.0417 0.388023 +68.0257 0.970874 +70.0287 4.27961 +72.9981 1.50056 +74.0059 3.523074 +77.0385 0.334557 +79.0542 68.336816 +86.0059 18.585477 +87.9949 9.165875 +89.0385 4.751149 +90.0464 31.470447 +91.0542 50.417278 +93.0447 1.946926 +94.0413 1.915788 +95.0491 5.074859 +98.0057 0.204824 +99.9852 1.019344 +102.0105 0.347355 +102.0463 0.242222 +103.0542 5.809582 +104.0496 0.340941 +104.956 0.306871 +105.0336 0.310485 +105.0448 1.47187 +106.0651 100 +107.0491 1.165933 +108.0571 1.354246 +110.006 0.927128 +114.0008 10.169501 +115.0543 1.463102 +116.0495 0.408695 +117.0573 31.83956 +118.0413 56.890304 +118.065 36.889424 +119.0491 3.074389 +120.0808 0.379204 +121.0106 7.693615 +122.036 1.497811 +123.0262 11.588715 +125.0165 0.194992 +128.0494 3.697285 +129.0214 1.052557 +130.0652 4.649282 +131.0491 0.307849 +135.0264 0.382305 +136.0217 0.757899 +137.0169 0.255128 +137.0421 1.098807 +143.9671 0.168711 +146.0601 9.167559 +147.0263 2.780842 +150.0374 0.729839 +162.0372 6.745616 +173.0295 1.982479 +174.0372 3.14471 +177.9726 2.798045 +190.0319 0.299961 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021391999950992613 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0321 +# NumPeaks = 44 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +56.9804 80.286008 +57.9756 100 +63.9625 1.992111 +65.0145 24.588242 +65.9985 28.547768 +67.0301 4.370131 +70.9834 17.475914 +74.0071 2.226554 +81.9757 26.782198 +83.9914 5.535104 +86.0069 6.627637 +89.0145 20.162793 +91.0302 49.302926 +93.0458 74.720611 +95.9913 2.352995 +96.9992 58.528867 +98.007 20.003424 +101.0398 4.622684 +107.9913 10.976694 +108.9991 5.543336 +110.0072 24.660024 +111.9863 15.747223 +116.0507 55.139975 +117.0348 2.966434 +118.0412 2.13765 +119.0251 13.408386 +123.0023 51.725069 +124.0101 60.830167 +124.994 20.785122 +125.018 4.859762 +126.002 4.658246 +135.0023 11.969127 +135.9861 27.394649 +147.0202 3.066862 +150.9972 37.132941 +152.005 17.362972 +153.0123 3.979611 +155.0615 13.13871 +156.0693 5.286502 +172.0406 3.072131 +173.0479 4.137005 +178.9921 10.158447 +181.078 2.493925 +200.059 4.431047 + +# SampleName = Bromofenoxim +# InChI = InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+ +# InChIKey = XTFNPKDYCLFGPV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01685600000200793 +# MSLevel = MS2 +# IonizedPrecursorMass = 457.8629 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000100000000010000001000000110000001010000001010000110000001000010000010000010010111100100111100110111110101010001111011111000000000000000000000000000 +67.0189 1.842982 +68.9982 0.442592 +69.0347 1.39631 +78.9189 100 +95.0139 11.948335 +97.0291 0.340954 +109.0169 0.623465 +120.0091 0.313826 +123.0089 25.864731 +125.0117 1.943654 +137.0118 0.641467 +153.0068 23.338947 +183.0047 61.770647 +273.851 1.150982 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0717 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +143.0502 100 +168.0449 0.227124 +182.0617 0.309056 +200.0717 55.755811 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030608000031406846 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0466 +# NumPeaks = 73 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +58.9951 0.662549 +60.984 0.371801 +65.0384 0.152023 +66.0464 0.808165 +70.0287 1.939255 +72.9981 0.994708 +74.0059 2.985141 +77.0384 0.101446 +79.0542 14.024793 +86.0059 4.184976 +87.9949 5.164383 +89.0384 0.512638 +90.0105 0.510695 +90.0464 1.756224 +91.0542 13.947171 +93.0447 0.424981 +95.0491 0.517942 +100.0217 0.126272 +102.0105 0.129499 +103.0543 1.34766 +104.0494 0.209361 +106.0652 100 +108.057 0.137545 +110.0057 0.106986 +114.0008 14.125209 +115.0543 0.622596 +116.0494 0.104531 +117.0573 7.209868 +118.0413 47.271753 +118.0651 33.151864 +119.0491 4.017472 +120.081 0.106002 +121.0106 2.40973 +123.0263 5.471191 +125.0166 0.110376 +127.0324 0.338627 +128.0494 0.466724 +129.0215 0.842806 +130.0652 1.805754 +131.0492 0.400817 +131.0734 0.247637 +132.0446 0.104303 +132.0808 0.362755 +134.0602 0.511837 +135.0265 0.389474 +137.017 0.155298 +137.0421 0.842798 +144.0112 0.104584 +145.9826 0.456509 +146.0601 8.589899 +147.0264 2.629164 +150.0373 5.340944 +155.0005 0.154171 +158.0003 0.721284 +158.0601 1.26708 +159.068 0.34319 +159.9797 0.131559 +160.9936 0.580204 +162.0372 3.652405 +163.045 0.191666 +164.0528 2.880138 +171.9621 0.188231 +174.0373 2.491692 +174.055 8.479127 +177.9724 10.839467 +178.0322 1.097556 +182.084 0.206143 +189.9726 0.205621 +190.0322 0.525428 +191.0399 3.697552 +198.0377 0.182724 +215.0639 0.189363 +225.0485 0.17172 + +# SampleName = Chlorfenvinphos +# InChI = InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8- +# InChIKey = FSAVDKDHPDSCTO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0045979999754308665 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9768 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000100000000001000000000001001100110100101000000000101010100010001010001010111011010101101111000000000000000000000000000 +81.9813 0.130629 +98.9844 92.882927 +109.0051 1.075342 +116.9949 1.768699 +127.0157 100 +145.0264 1.226302 +155.047 59.564392 +169.9686 10.774759 +204.9377 92.027111 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04915600004551379 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0051 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +61.9883 0.210139 +70.9461 0.99564 +71.0139 0.508878 +78.0349 12.029334 +79.019 0.282306 +82.9461 9.681733 +84.0092 3.464277 +86.0249 0.475322 +92.0267 0.409617 +93.0348 0.27672 +98.0248 0.646543 +105.0221 1.041853 +106.0299 1.254613 +117.0348 0.65346 +118.0426 1.510072 +121.0296 70.81322 +122.0249 3.210785 +123.0325 0.868955 +124.0402 0.862299 +125.9518 0.997211 +126.936 3.645896 +135.0327 1.879501 +136.0405 1.336695 +146.0374 1.443292 +148.0405 9.479406 +150.0197 1.196115 +151.0275 58.821242 +152.0353 100 +153.0544 0.23063 +159.0326 3.328618 +161.0357 1.267702 +162.0197 1.556132 +164.0354 0.473707 +166.0145 0.431481 +175.0508 0.296946 +176.0352 6.07254 +179.0462 2.467413 +192.03 0.224615 +194.0459 0.380485 +219.0413 0.247904 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04915600004551379 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0051 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +61.9884 0.194617 +70.9461 0.708726 +82.9461 0.486498 +84.0092 1.335345 +86.0248 0.213522 +98.0249 0.193734 +121.0296 4.205991 +122.0245 0.969464 +125.9519 3.943758 +126.936 3.923919 +134.0015 0.982693 +148.0405 1.162183 +150.0196 0.9093 +151.0275 12.586186 +152.0353 83.870213 +159.0324 0.208284 +160.0405 0.504296 +164.0356 0.231151 +166.0147 0.180373 +175.0515 0.174947 +176.0353 17.565388 +179.0461 0.102637 +191.0468 0.111562 +194.0458 38.248954 +207.0411 1.530621 +219.041 2.293895 +237.0517 4.386422 +249.0517 11.259733 +257.0335 65.49537 +321.0051 100 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +63.9948 2.248815 +65.0385 1.223308 +66.0464 0.19054 +67.0417 0.697834 +77.0384 0.455529 +78.0464 3.003188 +79.0542 0.725759 +80.0495 1.348627 +80.0622 0.157716 +82.945 100 +89.0386 1.010975 +90.0464 1.964752 +91.0542 21.002996 +92.0494 0.680335 +92.062 7.926487 +93.0572 0.484108 +94.0651 0.144341 +95.0491 1.353868 +102.0464 3.766177 +103.0542 13.294948 +104.0495 2.427735 +104.062 1.753204 +105.0334 0.424223 +105.0449 0.468237 +106.0651 2.509197 +107.049 1.075788 +107.0731 1.197566 +108.0571 0.189802 +109.0649 0.220023 +109.9557 0.158891 +115.0542 11.777069 +116.0496 0.526927 +117.0573 11.86676 +118.0651 41.881946 +119.0729 58.461373 +120.0446 0.145527 +120.057 0.716068 +121.0521 0.485014 +125.0154 0.787681 +127.9664 0.410098 +128.0495 1.766476 +128.062 3.523524 +129.0448 0.393585 +129.0573 2.563475 +130.0651 14.097542 +131.0366 0.411109 +131.0492 7.532265 +131.073 2.615631 +132.057 3.569293 +133.0522 0.193863 +134.06 3.733667 +135.068 0.510357 +136.0756 0.710969 +137.0153 2.472487 +137.0599 0.211949 +138.0231 1.534057 +138.055 0.229812 +140.0496 0.4015 +142.0652 1.72669 +145.0523 2.834016 +145.0648 1.87512 +146.0601 1.952499 +147.0555 0.17747 +148.0631 1.94512 +149.0153 4.01952 +149.047 0.997766 +150.0232 0.768329 +151.0628 25.077072 +154.018 0.162558 +155.0605 0.885678 +157.0523 0.185607 +158.0598 0.1415 +161.0471 0.673942 +162.0229 0.410218 +163.0311 0.170878 +164.0261 22.735818 +165.0659 16.868994 +170.06 2.416496 +177.0216 0.238106 +177.0344 0.216587 +177.0419 2.154923 +193.029 0.419235 +227.9984 0.147374 +257.9957 0.17593 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0863 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +58.0287 3.03214 +65.0385 0.220954 +91.0542 14.5808 +95.0491 1.858425 +103.0542 3.876145 +115.0541 33.048051 +116.0619 1.824594 +117.0697 61.080652 +126.0464 1.18 +127.0541 14.076453 +128.0619 0.416498 +131.0489 0.117623 +144.057 1.621646 +145.0648 100 +155.0602 52.236067 +156.0568 0.395003 + +# SampleName = Carbofuran +# InChI = InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) +# InChIKey = DUEPRVBVGDRKAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03066000002149849 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000001000001010001000010000000001001000010001100010110101010001001100001000010101011010011010011111111111000000000000000000000000000 +55.0543 0.353369 +58.0288 0.586392 +91.054 0.339502 +109.0283 0.119909 +111.0438 0.249072 +119.0854 1.294735 +123.0439 37.630312 +137.0596 2.677799 +137.0959 0.296275 +147.0802 1.325077 +165.0909 100 +191.07 0.172199 +222.1122 3.991486 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018564000015430793 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1496 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +106.0424 1.100683 +109.0296 0.422513 +119.05 0.219428 +120.0583 0.972411 +121.0659 100 +122.0371 0.231826 +152.048 0.249659 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011276000009274867 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.1639 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +58.9961 0.171384 +65.9985 0.520488 +69.0346 0.718286 +82.03 0.119925 +86.0612 0.178057 +95.0138 0.40994 +101.0431 0.707224 +107.0504 0.112341 +108.0217 1.761613 +109.0295 0.507439 +110.0613 0.163259 +120.009 0.187122 +121.066 0.147378 +124.0767 0.100526 +126.0924 0.137549 +134.0247 2.25293 +135.0327 0.130088 +140.054 0.338742 +149.0611 0.17533 +162.0559 0.263655 +167.0536 0.443902 +169.0693 1.855337 +174.0921 0.112859 +176.0716 2.269874 +177.0794 0.125559 +178.0871 0.204665 +190.1242 0.182691 +192.0489 1.223642 +194.0643 0.967337 +200.1081 0.142409 +211.0795 0.24587 +234.0964 0.278716 +236.075 100 +237.0954 0.155973 +252.1063 0.443183 +264.1053 0.212749 +278.1219 6.274738 +280.1376 3.056531 +324.1638 0.124967 + +# SampleName = Captan +# InChI = InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+ +# InChIKey = LDVVMCZRFWMZSG-OLQVQODUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008535999995729071 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.9414 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000000000000000000101100000001100001010000110010101001010101110010100001000110100101000010110000010000101000111011010111000000000000000000000000000 +57.0699 0.147025 +58.0652 0.126558 +59.0491 0.107641 +59.9903 0.174571 +61.9793 0.519214 +62.9633 0.174977 +63.9949 0.257948 +65.0386 0.184952 +66.0464 0.116012 +66.9403 13.484112 +69.0699 0.223929 +71.0492 0.146453 +77.0385 1.217424 +78.0337 0.298419 +78.0464 0.546152 +79.0542 100 +80.956 0.25308 +81.0699 0.794217 +85.9696 0.181817 +86.0056 0.113855 +88.9789 0.251052 +89.0597 0.54912 +89.974 0.132145 +91.0542 1.435287 +93.9512 5.411644 +94.9352 24.368688 +95.0491 9.049811 +95.9669 1.369021 +96.0443 7.696407 +97.9558 4.215774 +98.9666 0.254076 +101.0152 0.55089 +104.0494 3.659463 +105.0334 0.158106 +105.0447 1.821139 +105.0572 2.4229 +106.0651 25.17854 +107.0491 2.315425 +109.0106 2.910659 +110.0058 0.478208 +110.0182 0.229645 +111.0262 3.028035 +113.0026 2.031388 +113.0152 2.608645 +113.9091 1.385929 +114.0105 1.205992 +114.917 0.988756 +115.0309 0.822519 +116.906 2.70419 +119.9667 0.566802 +120.9381 0.17505 +121.0105 0.479683 +122.0183 0.214637 +125.0152 12.189506 +127.0308 0.653055 +127.9121 0.297921 +128.0262 0.226474 +129.9279 9.597622 +130.0052 0.615092 +130.9716 1.177174 +131.9669 3.070129 +134.0601 0.197047 +136.0215 16.174455 +137.0293 1.641166 +138.0371 0.219781 +140.0259 1.462963 +141.0339 0.504039 +143.9669 0.221127 +144.9748 1.229353 +144.9873 0.805187 +145.9825 1.644061 +147.9618 1.124773 +147.9715 17.799635 +148.878 0.746315 +155.9071 26.253383 +156.9873 0.668138 +158.976 0.21519 +171.9981 6.497789 +179.9434 17.230713 +181.9227 0.804579 +203.9983 0.214932 +207.9751 0.201011 +235.97 0.297479 + +# SampleName = Carbofuran +# InChI = InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) +# InChIKey = DUEPRVBVGDRKAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03066000002149849 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000001000001010001000010000000001001000010001100010110101010001001100001000010101011010011010011111111111000000000000000000000000000 +55.0543 0.191354 +58.0288 1.670097 +65.0385 0.145157 +67.0542 0.450535 +91.0541 3.7485 +93.0334 0.131023 +95.0491 1.737667 +105.0333 0.276601 +107.049 0.28047 +109.0283 0.579197 +109.0647 0.133405 +110.036 0.14886 +111.0439 1.256488 +117.0698 0.166984 +119.0491 0.536431 +119.0854 3.457851 +123.0439 100 +132.0569 0.166505 +137.0596 6.771403 +137.0958 0.350649 +147.0803 2.582942 +165.0908 13.311059 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +58.0651 0.960194 +70.065 0.585218 +72.0807 0.203853 +84.0807 0.572394 +219.0566 0.185804 +221.072 0.237115 +233.0724 0.474633 +241.0972 0.172632 +247.0876 0.632923 +261.1033 27.115985 +270.1235 0.420081 +273.1039 0.14355 +275.1187 0.135589 +298.1551 0.858759 +316.1458 3.595526 +318.1611 100 +344.14 1.111191 +362.1509 36.321208 + +# SampleName = Nadolol +# InChI = InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 +# InChIKey = VWPOSFSPZNDTMJ-UCWKZMIHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015656000016406324 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2013 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000100000001000010100110011000100110010000010001111011000001111011110111111011111111111000000000000000000000000000 +56.0495 1.528412 +57.0698 0.963408 +58.0653 0.25326 +72.0443 0.384871 +74.0601 7.601253 +133.065 0.119721 +145.0648 1.098354 +147.0804 0.260392 +155.0858 0.144204 +157.065 0.518799 +159.0805 0.41543 +163.0752 0.246122 +171.0806 2.037925 +173.0959 0.490031 +174.0912 0.205471 +175.0755 0.755621 +183.0807 2.568476 +189.0911 0.395589 +200.1072 0.199998 +201.091 18.903361 +218.1177 3.027583 +219.1017 1.651136 +236.1283 31.247921 +254.1388 100 +310.2014 45.778579 + +# SampleName = Nadolol +# InChI = InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 +# InChIKey = VWPOSFSPZNDTMJ-UCWKZMIHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015656000016406324 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2013 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000100000001000010100110011000100110010000010001111011000001111011110111111011111111111000000000000000000000000000 +56.0496 18.645366 +57.07 7.636543 +58.0652 2.204198 +72.0444 2.795472 +74.0601 66.182052 +91.0543 0.67895 +115.0539 0.707397 +117.0698 1.036045 +128.0619 0.365171 +129.0699 0.981866 +131.0492 0.870451 +131.0857 0.718829 +133.0649 2.724864 +141.0699 0.7568 +143.0497 0.210286 +143.0857 1.281723 +144.0569 0.234228 +145.0649 20.074292 +147.0806 7.629404 +153.0701 0.998595 +155.0856 5.132418 +157.0649 7.475587 +159.0806 12.924966 +160.0519 0.356008 +161.0599 1.387869 +161.0963 1.187664 +163.0754 1.628279 +165.0701 0.953969 +168.0575 0.270313 +171.0805 29.077207 +172.088 0.312381 +173.0599 0.996974 +173.0962 7.955766 +174.0915 2.0939 +175.0755 6.534731 +183.0806 24.846832 +189.0913 2.849906 +200.1068 1.387486 +201.0911 100 +206.1179 0.772389 +218.1177 5.998595 +219.1018 2.914439 +236.1283 48.491576 +254.1389 43.328547 +310.2016 2.194078 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04072399997312459 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1784 +# NumPeaks = 201 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +55.0179 0.537058 +56.0496 0.342554 +57.0336 0.964085 +58.0652 0.358039 +58.995 11.541169 +61.0106 2.62056 +65.0385 3.524463 +67.0416 0.930933 +67.0542 17.719735 +68.0131 0.317414 +68.0494 4.242124 +69.0334 3.042807 +69.0698 1.228937 +70.065 3.295948 +72.0807 0.283984 +73.0107 1.456255 +75.0264 0.26513 +77.0384 0.306076 +79.0542 9.277601 +80.0495 1.44173 +81.0333 0.342048 +81.0572 0.320072 +81.0699 3.440556 +82.065 12.458642 +83.0491 1.863384 +84.0443 1.276887 +84.0807 3.532861 +85.0106 3.051043 +85.0283 0.235424 +86.06 1.020177 +86.0965 0.399804 +87.0262 25.466095 +91.0541 11.251314 +92.0494 0.401244 +93.0334 1.68675 +93.0572 0.99426 +93.0698 19.640931 +94.0651 1.760355 +95.0491 10.584687 +95.0855 1.626199 +96.0443 2.286376 +96.0806 2.401253 +97.0107 1.25522 +97.0283 0.48236 +97.0524 0.688682 +97.0647 0.295809 +98.0599 0.488933 +99.0262 3.214266 +101.0419 64.901276 +103.0541 1.67342 +105.0699 6.767856 +106.0651 1.045802 +107.0491 30.721235 +107.0855 5.960928 +108.0443 0.252875 +108.0807 4.100477 +109.0648 2.60183 +109.1011 0.55752 +110.06 49.264398 +111.0263 1.210025 +111.044 3.326582 +111.0802 0.361063 +112.0756 23.648312 +113.0418 15.438426 +115.0542 2.605467 +115.0576 0.426282 +116.0494 0.448196 +117.0697 6.225426 +118.065 0.428847 +119.049 0.490967 +119.0853 2.951184 +120.0442 0.523503 +120.0807 5.086879 +121.0646 8.042387 +122.0598 1.715468 +122.0963 5.282899 +123.044 1.330399 +123.0676 0.234185 +123.0803 0.380853 +124.0756 9.588651 +125.0418 1.447268 +125.0834 0.322482 +126.0498 1.212481 +126.0914 1.253991 +127.0212 1.439362 +127.0575 23.417026 +128.062 0.305819 +128.0707 0.460123 +128.1068 0.459833 +129.0369 1.062435 +129.0697 2.0498 +130.065 0.460081 +131.0491 0.441735 +131.0855 3.811029 +132.0444 8.225638 +132.0808 1.909904 +133.0646 5.002902 +133.1012 0.547487 +134.06 0.432438 +134.0964 3.553176 +135.0803 11.370553 +136.0392 2.031087 +136.0757 5.690512 +136.1121 0.365374 +137.0419 2.685127 +137.0596 1.351533 +137.0835 1.159556 +138.0548 4.208605 +138.0913 7.935443 +139.0575 3.286512 +140.071 0.349604 +141.0733 1.427536 +142.0778 0.906857 +143.0732 0.293125 +143.0855 0.900855 +144.057 0.307244 +144.0809 1.400714 +145.0647 2.441793 +145.1011 1.098029 +146.0601 0.494868 +146.0963 0.906126 +147.0441 0.308438 +147.0803 2.375087 +148.0753 0.324622 +148.1118 0.260793 +149.042 0.272527 +149.0472 0.344468 +149.0959 0.256439 +150.0913 9.057943 +151.0578 1.700869 +151.0992 0.985095 +152.0705 4.143204 +152.1069 3.842446 +153.0367 2.324525 +153.0733 0.372498 +153.0784 0.592065 +154.0446 0.296268 +154.0861 0.540643 +155.0524 26.167965 +156.0655 1.879146 +157.0648 2.690217 +157.1013 1.125518 +158.0602 0.496519 +158.0729 0.244453 +158.0963 0.547314 +159.0803 4.461715 +159.1166 0.410251 +160.0754 3.82326 +160.112 0.544608 +161.0596 7.153581 +161.0833 0.469434 +161.096 1.034383 +162.0913 7.579862 +163.0752 31.610169 +164.071 0.346168 +164.0832 0.481816 +164.107 0.975239 +165.0732 0.894676 +166.086 4.179162 +167.0522 0.24145 +172.1123 0.45319 +173.0959 1.287987 +174.0913 1.467776 +174.1276 0.378704 +175.0579 0.260639 +175.0754 1.316315 +175.1116 1.178808 +176.1068 0.537582 +178.0861 21.631277 +179.0942 0.261963 +180.1018 100 +181.0682 1.364308 +181.1096 2.909039 +182.1175 0.471726 +185.0964 0.204692 +186.091 1.651376 +187.1113 0.29761 +189.0909 0.36005 +190.1227 0.307777 +193.0684 0.442593 +194.0634 4.179946 +195.0834 0.403813 +202.1229 0.968404 +206.1176 1.198433 +208.1156 0.30554 +219.0841 0.281939 +220.1153 0.924897 +220.1332 0.48688 +221.0994 0.327534 +224.1104 0.348201 +234.1314 1.161849 +235.1146 0.27241 +236.1102 1.780457 +238.1259 2.61528 +248.1649 1.130739 +252.141 2.158465 +262.1259 0.288482 +263.1106 0.239446 +264.1418 1.257194 +266.1206 2.635203 +280.1365 1.753562 + +# SampleName = Nadolol +# InChI = InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 +# InChIKey = VWPOSFSPZNDTMJ-UCWKZMIHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015656000016406324 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2013 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000100000001000010100110011000100110010000010001111011000001111011110111111011111111111000000000000000000000000000 +53.0023 0.850111 +55.018 0.878503 +56.0496 88.777597 +57.07 33.003649 +58.0652 5.578837 +72.0444 4.853124 +74.0601 100 +79.0542 3.544657 +91.0543 67.678387 +95.0492 2.251882 +103.0543 8.534052 +104.062 1.406531 +105.0336 0.907606 +105.07 15.91871 +107.0492 14.258542 +115.0543 44.619355 +116.0621 6.08431 +117.0699 44.122205 +118.0415 1.792057 +119.0495 2.332572 +119.0856 7.426513 +127.0543 2.079549 +128.0621 59.401486 +129.0699 30.677015 +130.0779 2.553663 +131.0493 24.268362 +131.0856 9.285722 +132.057 13.253694 +133.0649 22.637724 +135.0805 6.15034 +141.07 10.124119 +143.0857 33.098504 +144.0571 15.58614 +145.0649 99.786044 +147.0805 36.659356 +152.0618 4.814696 +153.07 25.464457 +154.0777 9.600161 +155.0605 13.524941 +155.0856 34.517945 +156.0573 1.250964 +157.0649 19.987261 +158.0726 5.107637 +159.0806 29.57926 +160.0519 3.753933 +161.0597 3.638543 +163.0752 0.852095 +165.07 13.653493 +168.0572 7.091301 +169.0649 5.088785 +170.0727 3.258849 +171.0805 27.204769 +172.088 1.424393 +173.0961 3.844681 +174.0913 1.217313 +182.0725 0.820776 +183.0806 31.894558 +201.0913 4.316849 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +56.0495 0.1334 +58.0651 6.157538 +70.0651 4.622744 +72.0807 1.676097 +82.0651 0.551568 +84.0807 1.775198 +85.0884 0.559361 +99.0917 0.359828 +171.0552 0.105578 +178.0297 0.227674 +179.0376 0.490935 +180.0454 0.10826 +192.0456 0.254719 +193.0407 0.586925 +194.0247 0.360301 +194.0612 0.112444 +199.0499 0.653083 +200.058 0.103311 +202.0662 0.400008 +203.0613 0.181938 +204.0453 0.199988 +205.0407 1.548427 +205.0771 1.562385 +213.0654 0.109559 +217.0407 0.436457 +218.0481 0.101773 +218.0613 0.274587 +219.0565 3.795274 +219.0683 0.326174 +220.0643 0.58744 +220.0769 0.329021 +221.072 5.65332 +231.0563 0.104983 +231.0932 0.374613 +232.0768 0.18302 +233.0721 3.161293 +233.0845 0.671119 +234.0924 0.297698 +235.0874 0.342534 +241.097 1.542203 +243.0932 0.10065 +244.077 0.306284 +245.0717 0.785757 +247.0877 3.082969 +253.1211 0.110955 +255.1 0.596702 +255.1132 0.389025 +256.1082 0.234632 +259.0885 0.359061 +261.1033 100 +268.1078 0.300586 +268.1444 0.328103 +269.1162 0.391733 +270.1235 1.59002 +273.1033 1.849881 +275.1189 0.559332 +286.1187 0.363317 +296.1028 0.296489 +296.1388 0.414831 +298.1547 1.167937 +301.0855 0.719662 +301.1219 1.933088 +314.1139 0.200925 +314.1503 0.358158 +316.1091 1.132772 +316.1456 5.110631 +318.1611 25.014559 +324.135 0.370217 +342.1451 0.217085 +344.1399 0.989314 +362.1509 9.831365 + +# SampleName = Chloroxynil +# InChI = InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = YRSSHOVRSMQULE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0069239999902492855 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9519 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +86.0037 2.426365 +98.9643 4.461861 +113.9984 0.461851 +121.9804 7.882074 +149.9751 15.820588 +185.9519 100 + +# SampleName = Permethrin +# InChI = InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 +# InChIKey = RLLPVAHGXHCWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025859999936983513 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.0862 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000001100000000000000000000000000000000000000000001000000010100000000000000000000001000100010100110000000001011100000010001000011110011011110101101111000000000000000000000000000 +57.0699 4.40093 +65.0385 0.517142 +67.0543 0.185197 +71.0855 7.964404 +77.0153 0.489413 +95.0491 0.203859 +111.0442 0.101427 +115.0541 0.11357 +121.0284 1.298062 +121.0396 0.111892 +149.0234 100 +153.0698 0.511887 +154.0778 0.206725 +155.0854 0.623978 +162.0232 0.296502 +165.07 0.727355 +166.0776 0.106243 +167.034 1.379666 +167.0855 1.277499 +168.057 1.693349 +175.0309 0.347522 +179.0857 0.211688 +180.0933 1.757963 +181.101 0.583968 +182.0728 0.10912 +182.109 0.459114 +183.0806 2.705117 +207.0806 0.141322 +219.0807 0.100932 +220.0882 0.203839 +221.096 0.102904 +233.0958 0.462782 +255.0573 0.694055 +261.0908 0.588944 +275.1429 0.206526 + +# SampleName = Permethrin +# InChI = InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 +# InChIKey = RLLPVAHGXHCWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025859999936983513 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.0862 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000001100000000000000000000000000000000000000000001000000010100000000000000000000001000100010100110000000001011100000010001000011110011011110101101111000000000000000000000000000 +57.0699 4.431219 +65.0385 0.979545 +67.0542 0.104931 +71.0855 6.30391 +77.0152 0.39902 +93.0334 0.425133 +95.0491 0.252643 +111.0441 0.486977 +115.0542 0.389046 +121.0284 4.258513 +121.0396 0.685574 +128.062 0.287424 +129.0698 0.364781 +139.0543 0.21059 +140.0621 0.221682 +141.0697 0.101715 +149.0234 100 +152.0621 0.112698 +153.0699 0.768149 +154.0778 0.369537 +155.0855 0.657109 +162.0228 0.359477 +165.0699 1.6955 +166.0777 0.262033 +167.034 1.009379 +167.0855 1.411458 +168.057 2.059477 +175.0308 0.375081 +179.0856 0.256833 +180.0934 1.213908 +181.049 0.194722 +181.065 0.244882 +181.101 0.693006 +182.0729 0.204561 +182.109 0.274285 +183.0806 1.619338 +207.0806 0.195125 +218.0727 0.186708 +219.0807 0.100947 +233.0958 0.472639 +237.0912 0.118965 +255.0572 0.280149 +261.0915 0.211724 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +261.1033 0.55685 +318.1612 10.165527 +362.1509 100 + +# SampleName = Permethrin +# InChI = InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 +# InChIKey = RLLPVAHGXHCWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025859999936983513 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.0862 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000001100000000000000000000000000000000000000000001000000010100000000000000000000001000100010100110000000001011100000010001000011110011011110101101111000000000000000000000000000 +57.0699 5.995351 +59.0491 0.108451 +65.0386 32.045744 +67.0542 0.561931 +71.0855 2.743688 +77.0152 0.468368 +77.0385 0.205497 +89.0386 0.302706 +90.0463 0.123809 +93.0335 9.757685 +95.0492 1.67049 +98.0362 0.775522 +111.0441 9.860521 +115.0542 2.409988 +116.0621 0.196974 +121.0284 50.136767 +121.0395 14.970355 +128.0621 1.958377 +129.0697 0.902103 +139.0543 1.96545 +140.062 1.80632 +141.07 0.734685 +144.0571 0.103316 +145.0648 0.618167 +149.0234 100 +152.062 1.612692 +153.07 2.067909 +154.0776 0.665052 +155.0603 0.681864 +155.0855 0.440809 +157.0649 0.531967 +162.0231 0.75881 +165.0699 6.912748 +166.0776 1.541807 +167.034 0.588805 +167.0855 2.426969 +168.057 2.292328 +175.031 0.178113 +178.0779 0.602292 +179.0853 0.832426 +180.0931 0.21287 +181.0497 0.149948 +181.0645 1.273271 +181.1012 0.470877 +182.0726 0.454634 +189.07 0.227605 +191.0856 0.395772 +205.0651 0.247401 +207.0801 0.158848 +215.0861 0.125421 +218.0725 0.433141 +219.0802 0.106556 +231.0805 0.161506 + +# SampleName = Cycloxydim +# InChI = InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ +# InChIKey = GGWHBJGBERXSLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04072399997312459 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.1784 +# NumPeaks = 188 +# MolecularFingerPrint = 000000000000000000000001000000000001000000000000010000000000010001000010000101001000010110100100111001010000101101100110000101111001000011100010111011011111101110111000000000000000000000000000 +55.0179 1.346313 +56.0496 0.279409 +57.0335 0.440463 +58.0651 0.247821 +58.995 19.662592 +61.0106 5.241303 +65.0385 8.32731 +67.0416 1.833185 +67.0542 31.207314 +68.0131 2.014567 +68.0494 7.574501 +68.9971 0.43065 +69.0334 5.302888 +69.0698 1.831337 +70.065 5.302257 +72.0807 0.433804 +73.0105 3.195703 +75.0262 0.329836 +77.0384 1.61678 +79.0542 20.01675 +80.0494 2.653997 +80.0621 0.287991 +81.0335 0.566581 +81.0573 1.364482 +81.0698 8.401823 +82.065 19.945122 +83.0367 0.46599 +83.049 1.877968 +84.0443 1.411748 +84.0807 2.942777 +85.0106 6.028634 +85.0284 0.53582 +86.06 1.543966 +86.0964 0.629308 +87.0262 24.840403 +91.0541 25.524867 +92.0494 1.136778 +93.0334 4.171858 +93.0571 1.983548 +93.0698 28.21708 +94.065 4.292887 +95.0491 20.93425 +95.0854 2.06694 +96.0444 5.528997 +96.0807 2.786733 +97.0106 2.45089 +97.0522 1.234375 +97.0648 0.455981 +99.0262 5.275169 +101.0419 51.336452 +103.0543 3.357588 +104.0494 1.112798 +105.0447 1.955334 +105.0698 15.886705 +106.0651 2.637057 +107.0491 100 +107.0855 5.086232 +108.0443 1.008628 +108.0807 4.062139 +109.0283 0.425488 +109.0523 0.596258 +109.0647 5.166135 +109.1013 0.303557 +110.06 44.466888 +111.0262 1.672101 +111.044 5.963477 +111.0678 1.039573 +111.0804 0.356028 +112.0756 26.390287 +113.0418 14.16045 +115.0541 8.402229 +116.0495 0.252927 +116.062 1.145815 +117.0573 1.130654 +117.0697 8.070558 +118.065 1.380355 +119.0492 1.633357 +119.0728 0.356304 +119.0855 3.208768 +120.0442 0.6004 +120.0807 5.732118 +121.0646 9.275082 +122.06 3.012595 +122.0963 6.505013 +123.0262 0.379255 +123.0439 2.962351 +123.0676 0.455658 +123.0802 0.431439 +124.0756 9.109862 +124.1119 1.167777 +125.0419 0.536786 +125.0834 1.32437 +126.0497 2.289351 +127.0212 1.459789 +127.0575 16.949074 +128.0619 1.158699 +128.0706 0.374244 +129.0369 0.585301 +129.0697 3.255697 +130.0651 1.003317 +131.0491 1.448803 +131.0854 4.216953 +132.0443 9.546136 +132.0808 1.767782 +133.0647 7.244161 +133.1012 0.452561 +134.0598 1.419511 +134.0964 2.201372 +135.0441 1.202357 +135.0803 11.578861 +136.0392 2.614338 +136.0756 4.803536 +137.0416 2.547333 +137.0598 1.419672 +137.0834 1.212129 +138.055 3.933166 +138.0913 4.657633 +139.0575 0.524066 +140.0704 0.354547 +141.0698 1.334507 +142.0777 1.684052 +143.0729 0.632019 +143.0854 0.619285 +144.0569 1.152233 +144.0807 1.720826 +145.0647 5.642349 +145.0886 0.477275 +145.101 0.59808 +146.0602 2.072508 +146.0962 1.379108 +147.044 1.193671 +147.0805 2.152308 +148.0758 1.273792 +148.112 0.3961 +149.0418 0.449795 +149.0473 1.723544 +149.0597 1.321488 +150.0554 0.447655 +150.0913 8.744784 +151.0576 1.268247 +151.0995 0.369239 +152.0705 2.839439 +152.1069 3.466068 +153.0367 1.573655 +153.0699 0.245092 +153.0785 0.346824 +154.0445 0.952557 +155.0524 10.669636 +156.0653 3.312709 +156.081 0.322017 +157.0646 2.677969 +158.0601 0.512543 +158.0724 0.355324 +158.0966 1.2936 +159.0681 0.41677 +159.0804 3.226118 +160.0755 3.243003 +160.1119 0.351403 +161.0596 9.287924 +161.0957 0.576614 +162.0552 0.31428 +162.0912 5.285961 +163.0752 35.506299 +164.0705 1.083222 +164.1072 0.556891 +165.0726 0.397213 +166.0861 4.465709 +172.1122 0.463583 +173.0595 0.317186 +173.0962 0.396468 +174.0916 0.523384 +174.1277 0.465619 +175.0753 1.556138 +175.0991 0.381797 +176.052 0.254173 +176.0713 0.31104 +176.1071 0.357216 +178.0861 10.615385 +180.1017 40.939245 +181.1095 0.445337 +186.0914 0.545084 +186.1281 0.304254 +189.0912 0.541783 +194.0633 1.017428 +206.1167 0.338263 +238.1257 0.572426 +264.1419 1.24259 +266.1214 1.603865 + +# SampleName = Pipemidic acid +# InChI = InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) +# InChIKey = JOHZPMXAZQZXHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1404 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000100000000000010000001000010000000000010010000000001110110100110010100000111110011100001101000101111001111010101111100111111101111111111111111000000000000000000000000000 +70.0651 4.859035 +95.0239 0.565645 +120.0555 0.448312 +121.0397 0.466982 +135.0551 0.152066 +136.0506 0.138268 +139.0503 0.119057 +146.0349 0.662987 +147.0554 0.403246 +148.0505 7.237753 +149.0711 0.119392 +159.0659 0.124671 +160.0745 0.129551 +161.0822 0.386041 +162.0662 4.698423 +163.0613 1.975266 +164.0454 0.415982 +164.082 0.110862 +172.0503 0.636884 +174.0664 0.101803 +175.0612 0.285669 +176.0819 3.440118 +187.0616 1.896919 +187.0978 0.150483 +188.0693 2.069898 +188.082 0.392423 +189.0771 57.64755 +190.0974 2.139707 +191.0926 3.345904 +192.0768 0.522325 +198.0661 0.363821 +200.0691 0.290929 +201.077 0.138708 +202.0848 0.846018 +203.0924 0.449919 +207.0515 0.794114 +213.0774 0.264895 +215.0564 7.731144 +215.0928 5.049323 +217.1084 100 +228.1007 0.312349 +230.1037 0.136665 +230.1399 0.103459 +233.0669 18.189124 +235.0826 0.302844 +241.0715 0.60756 +243.1241 6.335025 +258.0986 1.720791 +258.1352 0.800308 +259.0825 1.149984 +260.1517 0.12663 +261.0983 1.026211 +276.1092 6.594183 +304.1404 47.036387 +306.1448 0.114236 + +# SampleName = Pipemidic acid +# InChI = InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) +# InChIKey = JOHZPMXAZQZXHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1404 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000000000100000000000010000001000010000000000010010000000001110110100110010100000111110011100001101000101111001111010101111100111111101111111111111111000000000000000000000000000 +68.0131 0.417796 +68.0495 0.576764 +70.0287 0.95356 +70.0651 7.527267 +71.0602 0.121264 +79.0291 0.395666 +80.0496 0.187682 +93.0447 0.582284 +94.0398 0.178637 +95.024 6.271849 +96.0444 0.710479 +103.029 0.111324 +105.045 0.653415 +106.0287 0.358566 +106.0397 0.123132 +108.0318 0.100639 +111.0553 0.139707 +118.04 0.135795 +119.0238 0.139663 +119.0604 0.409697 +120.0556 3.575097 +121.0396 3.920917 +123.0551 0.193746 +132.0556 0.374043 +133.0397 0.130081 +134.059 0.12999 +134.0713 0.560034 +135.0554 1.242433 +135.0665 0.20753 +136.0506 1.911599 +137.0344 0.398942 +139.0503 1.97151 +144.0555 0.336951 +145.0397 0.676004 +145.051 0.130662 +146.035 4.793249 +146.0714 0.492293 +147.0553 1.968033 +147.0666 0.208306 +148.0505 29.54387 +149.0584 0.113931 +149.071 0.981513 +149.0823 0.539101 +158.0587 0.506756 +159.0665 2.217911 +160.0505 1.108928 +160.0744 2.496386 +161.0459 2.068362 +161.0584 0.549169 +161.0822 0.931683 +162.0662 22.175707 +163.0614 7.930584 +163.0978 0.589208 +164.0454 2.884439 +164.0815 0.269168 +171.0666 0.213193 +172.0505 3.00588 +173.0821 1.243229 +174.0533 0.807469 +174.0661 0.428361 +174.09 0.909754 +175.0613 0.736247 +175.0979 0.433807 +176.0819 4.813174 +185.082 0.217132 +186.0537 0.506208 +186.0661 0.206095 +187.0616 14.470197 +187.0978 0.727611 +188.0694 4.510191 +188.0818 0.80507 +188.1056 1.040478 +189.0771 100 +190.0974 3.028641 +191.0453 0.160259 +191.0927 2.814771 +192.0404 0.418535 +192.0765 0.749584 +198.066 0.861254 +199.0614 0.43304 +199.098 0.153199 +200.0691 1.255625 +200.093 0.15721 +200.1047 0.121158 +201.0772 0.613798 +201.1128 0.105736 +202.0849 2.42222 +203.0928 0.5008 +206.0562 0.403937 +207.0517 2.386068 +213.0774 1.591706 +215.0564 18.248342 +215.0928 7.969245 +217.1085 46.080522 +228.1013 0.432175 +230.1041 0.1033 +230.1397 0.19824 +233.0669 42.103005 +241.0718 1.635753 +243.124 2.68127 +247.0828 0.14057 +258.0987 1.462678 +258.1348 0.76896 +259.0828 3.228961 +261.0982 0.143651 +276.1092 4.833937 +286.1293 0.575183 +304.1404 14.493255 + +# SampleName = Propanil +# InChI = InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) +# InChIKey = LFULEKSKNZEWOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004732000007834358 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.0134 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000010000000000110010011101001010000001000001111000100001000001000011110111111000000000000000000000000000 +57.0335 3.786849 +126.0105 0.233677 +127.0184 44.013385 +161.9873 100 +200.003 0.183234 +218.0135 10.803494 + +# SampleName = Tetrachlorophthalic acid +# InChI = InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16) +# InChIKey = WZHHYIOUKQNLQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04326399999854402 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.8634 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000010010100110001010001000100101001111000000000000000000000000000 +212.8838 100 +256.8735 1.489317 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0976 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 41.39125 +83.0139 1.985939 +91.0554 0.192703 +92.0267 0.673884 +93.0346 5.418741 +95.0137 0.189737 +101.0398 2.052453 +108.0216 0.226387 +115.0554 0.652394 +117.0348 100 +119.0503 0.842496 +130.0424 1.821336 +133.0659 0.254455 +135.0453 0.253116 +141.071 0.748033 +143.0503 0.84837 +145.0297 0.21749 +145.0659 0.384479 +157.066 0.729687 +161.0245 32.57364 +193.0661 1.249813 +195.0817 2.52693 +205.0661 1.357608 +206.0738 6.194217 +219.0819 1.134692 +221.0612 1.05676 +221.0976 0.398433 +222.0695 0.669626 +223.077 0.738768 +233.098 0.289072 +249.056 1.072947 +250.0636 10.491101 +261.0928 0.395915 + +# SampleName = Imidacloprid-guanidine +# InChI = InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +# InChIKey = UEQZFAGVRGWPDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.199997422598244E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0745 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000010000000001011110110111001100001010100110110001100000111110000011010110011000101001101101011010011101000000000000000000000000000 +84.0556 2.69171 +90.0338 0.13437 +98.9993 0.118119 +126.0104 10.386075 +133.0761 0.608129 +168.032 0.136338 +169.0527 0.363507 +175.0979 3.669075 +194.048 0.486904 +211.0745 100 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016848000029767718 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.1595 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +98.06 0.527587 +116.0704 23.401823 +144.0653 9.941119 +158.1173 3.364311 +180.0272 5.205706 +186.1122 4.35937 +197.054 21.299687 +296.1224 13.08752 +322.1016 1.624502 +340.1121 6.736923 +382.159 100 + +# SampleName = Meclozine +# InChI = InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3 +# InChIKey = OCJYIGYOJCODJL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047456000004331145 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.1936 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000000000010100100011001100000101110010011000010011000101101101001011010111101000000000000000000000000000 +105.0704 1.253538 +115.0543 0.172442 +163.0546 0.174081 +164.0628 0.257594 +166.0784 100 +183.0813 3.152562 +193.0769 1.73737 +199.0317 1.622545 +201.0473 14.430956 + +# SampleName = Dehydroepiandrosterone (DHEA) +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-USOAJAOKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2162 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +53.0385 0.113113 +55.054 0.11267 +67.0542 1.850762 +69.0699 0.780958 +71.0492 0.443705 +71.0856 0.118403 +77.0383 0.129543 +79.0542 1.189864 +81.0698 10.814663 +83.0491 0.583817 +83.0855 3.337146 +85.0648 1.200467 +91.054 1.18861 +93.0698 2.647444 +95.0855 3.788301 +97.0648 6.840593 +99.0805 0.499725 +105.0699 3.485551 +107.0855 3.948076 +109.0648 0.496169 +109.1011 2.903941 +111.0805 0.158633 +113.096 0.113337 +117.0698 1.897023 +119.0854 3.251983 +121.0646 0.474825 +121.1011 4.413549 +123.0804 0.787277 +123.1168 1.194199 +125.096 0.78496 +128.0618 0.155316 +129.0698 1.06571 +131.0855 7.043744 +133.1011 15.692593 +135.1168 9.19915 +137.0961 1.38653 +139.1115 0.661906 +141.0695 0.96462 +143.0855 4.542961 +145.1012 12.745592 +147.1168 7.761307 +149.0962 0.772961 +149.1325 1.782565 +151.1117 2.867483 +155.0855 1.845848 +157.1012 12.88803 +159.1168 14.740816 +161.096 0.942402 +161.1324 1.864512 +163.1116 4.502975 +169.1011 4.040618 +171.1168 14.852829 +173.1324 7.532181 +175.1117 1.663279 +175.1481 3.280022 +177.1271 0.85025 +183.1169 7.35567 +185.1325 6.446129 +187.1481 2.89526 +189.1274 1.283093 +189.1638 1.813179 +191.1433 0.718922 +197.1324 34.008181 +198.1402 0.448207 +199.1479 1.747539 +201.127 0.168341 +201.1637 2.843977 +203.1428 0.941361 +205.1597 0.103554 +211.1482 13.23888 +212.1565 0.118897 +213.1637 84.244735 +215.1431 2.666649 +223.1482 0.137581 +224.1559 0.653306 +225.1637 15.140102 +227.1795 1.54393 +229.1587 3.196066 +229.195 0.446483 +231.1743 32.128783 +238.1713 0.818387 +243.1747 0.21362 +243.2108 0.124883 +251.1792 0.18034 +253.195 100 +271.2056 46.799607 +272.2101 0.119789 +289.2161 4.210639 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016848000029767718 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.1595 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +55.0542 7.125176 +56.0495 0.5893 +57.0573 2.237816 +58.995 0.393188 +62.0236 0.485289 +70.0287 0.257159 +70.065 0.35451 +72.0806 47.833651 +74.0234 0.661858 +83.029 7.116869 +98.0599 19.194008 +116.0704 6.085736 +127.001 59.215764 +153.0167 0.204452 +154.0119 7.226253 +180.0275 100 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0732 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +121.0282 0.221783 +163.039 100 +181.0414 9.882908 +189.0546 0.4862 +231.0656 0.227109 +285.0313 24.113844 +325.063 0.708 +343.0733 86.383874 + +# SampleName = Meclozine +# InChI = InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3 +# InChIKey = OCJYIGYOJCODJL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047456000004331145 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.1936 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000000000010100100011001100000101110010011000010011000101101101001011010111101000000000000000000000000000 +105.0703 1.871403 +163.0549 0.249382 +165.0707 33.640208 +166.0784 100 +183.0812 7.291066 +189.1392 0.1192 +193.0768 3.67739 +199.0318 1.156794 +201.0473 73.674793 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03515199995263174 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.145 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +57.9756 9.976272 +83.0502 1.891484 +97.0043 7.633214 +141.0054 1.81729 +142.0131 1.340954 +151.9975 100 +167.9922 0.304779 +178.013 0.278611 +180.0289 4.863383 +193.024 1.426695 +208.0602 0.253696 +234.076 0.420665 +277.0326 0.261721 +277.0815 0.462803 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0732 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +65.0385 0.165203 +68.9971 0.427406 +77.0386 0.462545 +91.0542 0.458558 +95.0491 1.593967 +119.0491 0.281328 +121.0284 7.863412 +125.0153 0.51658 +128.0621 0.476718 +139.039 0.258833 +145.0649 0.455474 +153.0697 1.068736 +154.0776 0.143885 +155.0604 0.15089 +163.0389 100 +165.0101 3.158626 +173.023 0.105689 +175.0394 0.184143 +178.0772 0.505704 +181.0415 10.861523 +181.0641 0.559543 +182.0728 1.563932 +189.0464 3.323376 +189.0548 2.607271 +191.0339 9.185116 +194.0725 0.387548 +201.0466 0.3438 +205.0416 0.158439 +205.0652 0.112777 +209.0004 0.554323 +213.0466 0.148861 +217.0416 17.453287 +221.0597 0.31539 +222.0675 0.115876 +229.0411 0.263565 +239.0258 0.431622 +249.0548 13.147166 +250.0625 1.215809 +257.0364 3.460182 +267.0206 0.684187 +285.0314 99.48199 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0732 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +50.0152 0.695158 +51.023 0.231881 +53.0023 0.200339 +53.0388 0.568 +65.0386 27.217576 +68.9971 7.454991 +77.0386 4.421166 +79.0543 1.044264 +81.0334 0.202106 +89.0386 1.884424 +91.0542 14.01788 +93.0335 12.416892 +95.0492 52.689821 +102.0464 5.929567 +105.0448 6.60289 +107.0494 0.55283 +111.0441 13.8022 +115.0542 0.562524 +119.0492 2.912146 +121.0284 100 +125.0152 1.075749 +127.0541 0.602583 +128.0621 4.052447 +129.0336 1.127268 +129.0447 1.889398 +136.0075 1.053335 +137.0153 13.496373 +138.9946 1.277056 +139.039 4.446902 +145.0286 1.247526 +145.0649 1.066587 +146.0727 0.166008 +152.0621 7.401282 +153.0699 27.101142 +154.0777 11.594188 +155.0606 0.684485 +162.9947 2.783491 +163.039 31.599756 +164.0024 0.589198 +165.0103 5.357497 +165.0699 11.705079 +166.0777 6.011835 +169.0649 1.052281 +176.0619 2.808034 +177.0704 0.961426 +178.0777 7.261614 +181.0648 6.213332 +182.0728 5.529906 +189.0468 4.939401 +189.0549 0.722172 +191.0339 8.267546 +193.0647 1.693838 +194.0727 2.989235 +199.031 0.294185 +201.0464 1.664828 +204.0571 1.064866 +205.0649 1.278079 +206.0727 0.284321 +209.0002 1.190855 +217.0417 3.02522 +221.0599 10.367357 +229.042 0.189815 +239.0262 0.939872 +249.0547 18.905141 +250.0627 0.93074 +257.0367 2.310277 +267.0213 0.785149 +283.0156 0.255098 +285.0316 0.31437 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0732 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +121.028 0.686417 +125.0152 0.101217 +163.039 100 +165.0103 0.109224 +181.0414 12.785632 +189.0546 1.900259 +191.034 0.387766 +217.0418 0.780357 +249.0544 0.607012 +285.0313 86.288221 +325.0625 0.690694 +343.0733 0.783482 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0586 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +57.0346 4.628958 +83.0139 0.889295 +93.0345 1.163616 +117.0347 20.278864 +119.0503 0.266013 +135.0453 0.438397 +161.0244 73.99849 +164.0034 1.326186 +167.0267 1.254595 +185.0612 0.162554 +191.0272 0.616093 +221.0376 0.404249 +229.0423 1.043733 +239.0277 0.278361 +240.0347 1.185525 +253.0426 0.143335 +255.0222 0.769284 +255.0583 0.334558 +257.0375 3.126549 +281.0372 0.150954 +282.0458 0.133743 +284.0245 100 +295.0526 0.445176 +323.0483 0.442995 +341.0585 2.53551 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +65.0383 0.12177 +95.0491 1.3714 +121.0279 0.671341 +137.0597 100 +155.0338 0.176167 +163.0389 59.140736 +189.0546 18.332304 +205.0495 0.131144 +213.0539 0.721943 +231.0652 22.565909 +241.0495 97.901743 +243.0648 0.633827 +253.0853 0.205004 +255.0651 1.506602 +281.0807 2.783915 +299.0913 53.346616 + +# SampleName = Imidacloprid-guanidine +# InChI = InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +# InChIKey = UEQZFAGVRGWPDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.199997422598244E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0745 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000010000000001011110110111001100001010100110110001100000111110000011010110011000101001101101011010011101000000000000000000000000000 +57.0448 0.102098 +72.9836 0.393087 +81.0335 0.104424 +84.0556 15.812079 +85.0635 0.334076 +90.0338 0.962167 +91.0414 0.101341 +98.0712 0.210766 +98.9994 0.761804 +106.0652 0.169319 +126.0105 100 +128.026 0.357613 +132.0556 0.25626 +133.076 5.580084 +144.021 0.356776 +168.0323 0.88008 +169.0527 2.484837 +175.0978 13.845039 +176.1056 0.241953 +194.0479 1.689196 +211.0745 88.146279 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 22.286492 +65.0033 0.256339 +65.0398 0.56696 +67.0189 0.314524 +69.0347 0.172075 +79.0554 0.21223 +80.0268 0.287707 +81.0346 1.509247 +83.0139 0.906529 +91.0189 5.389417 +92.0268 1.071203 +93.0346 5.58119 +95.0139 1.051934 +95.0503 0.670971 +107.0503 7.155511 +108.0217 3.403646 +109.0295 0.271443 +109.066 0.176222 +117.0347 64.1347 +119.0138 1.585328 +120.0218 0.580652 +121.0297 0.357809 +123.0454 1.351824 +131.0501 0.314271 +133.0295 1.028627 +133.0659 0.541526 +134.0373 0.228295 +135.0452 2.712105 +139.0552 0.186153 +143.0504 0.598616 +145.0296 0.271118 +149.0607 4.681551 +155.0506 0.175404 +157.0656 0.189214 +159.0451 0.623039 +160.0164 0.134717 +161.0244 23.988856 +165.0709 0.243657 +167.0502 4.51833 +169.066 0.377352 +177.0556 0.731311 +181.066 0.847268 +183.045 8.086208 +183.0813 0.663506 +184.0528 0.213508 +185.024 0.481071 +185.0606 0.171519 +195.0451 3.675173 +197.0606 0.272113 +209.0609 1.127035 +210.0321 0.47198 +211.04 100 +213.0558 0.250304 +225.056 0.502736 +237.0557 0.788771 +239.035 2.28769 +240.0428 1.043929 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 29.217291 +65.0397 0.158416 +67.019 0.321859 +69.0346 1.353414 +79.0554 0.74295 +80.0268 1.193064 +81.0346 2.380271 +83.0138 1.135164 +91.0189 1.652516 +92.0268 0.963314 +93.0346 7.063665 +95.0139 1.341667 +95.0503 1.675816 +107.0503 5.975457 +108.0217 5.230022 +109.0294 0.302699 +109.0659 0.624478 +117.0347 63.663128 +119.0138 1.16945 +120.0218 1.433849 +121.0294 0.233683 +123.0452 6.701005 +131.0503 0.686377 +133.0296 1.325057 +133.0658 1.344438 +134.0374 0.815411 +135.0453 4.79346 +143.0503 0.204687 +145.0297 0.275814 +149.0607 11.146439 +157.0656 0.245855 +159.0451 1.650616 +160.0173 0.183868 +161.0244 87.203155 +165.0711 0.310031 +167.05 2.506774 +169.0659 0.843535 +174.0324 0.189794 +175.0401 0.683196 +177.0557 5.146203 +181.0665 0.197038 +183.0451 6.285832 +183.0817 1.381018 +184.0531 0.94659 +185.0245 0.361949 +185.0606 0.38677 +187.0401 0.721038 +193.0659 0.667829 +195.0451 5.96986 +196.0531 0.816749 +199.0397 0.73118 +209.0607 2.105459 +211.04 100 +212.0478 2.077147 +213.0561 2.033392 +215.0349 2.850844 +223.0404 0.191766 +225.0557 1.259014 +227.0714 0.841027 +237.0565 1.296072 +239.0349 3.881738 +240.0428 20.584179 +244.0384 0.202416 +251.0715 0.928982 +253.0508 0.310968 +255.0663 0.187806 +297.0769 0.30028 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0564 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +249.0558 0.153894 +264.0798 11.246935 +300.0564 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 6.830261 +66.0464 0.919305 +77.0385 0.251397 +92.0495 42.90865 +93.0572 100 +94.065 0.159182 +95.0491 1.265391 +105.0448 0.251809 +110.06 0.363264 +115.0542 0.205594 +128.062 1.22413 +129.0698 0.227512 +143.0856 1.122178 +145.0647 0.164253 +152.0621 3.451222 +153.0698 4.665665 +154.065 0.54813 +155.0729 0.979083 +168.0808 0.673609 +169.0649 0.265101 +169.0888 2.284038 +170.0963 27.651327 + +# SampleName = Fluazifop-butyl +# InChI = InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +# InChIKey = VAIZTNZGPYBOGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018780000004881003 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1417 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000111110111111100101011100001010011010011111011011111101111111000000000000000000000000000 +53.9977 0.148421 +55.0179 0.186204 +57.07 1.487651 +63.023 1.029747 +64.0309 0.348777 +65.0387 46.422793 +73.0285 0.222187 +75.023 3.773369 +79.0544 0.681574 +81.0336 1.013598 +91.0544 100 +92.0258 2.261583 +92.0622 0.796 +93.0336 0.905696 +93.07 0.331927 +94.0414 1.897584 +95.0493 3.063864 +103.0544 0.858912 +104.0134 2.31806 +107.0493 0.329778 +109.0286 0.711142 +109.0649 0.616549 +110.0364 0.614813 +111.0443 2.860138 +117.0573 0.794982 +118.0651 0.255092 +119.0493 2.364621 +120.0445 0.753881 +120.0571 0.844866 +121.0286 1.873396 +121.0397 0.230953 +121.065 0.256247 +130.0654 2.571205 +131.0494 6.338538 +133.045 1.348833 +140.0497 1.8957 +141.0575 21.244768 +144.0259 0.230411 +145.0336 1.335571 +146.0215 4.478464 +147.0293 5.018995 +148.037 1.050371 +152.0435 1.033374 +157.0887 0.687629 +158.0604 6.476473 +159.0481 0.933738 +161.0453 0.593867 +163.0244 1.05911 +164.032 33.587667 +167.0733 2.233761 +168.0446 4.661459 +169.0525 3.796555 +170.0604 0.337651 +172.037 0.708447 +176.0322 0.289682 +178.0471 0.662782 +179.0192 9.157821 +180.0384 2.2934 +181.0463 1.180768 +183.0422 1.151527 +185.0453 2.556006 +186.0541 1.25519 +186.0715 0.258371 +188.0431 0.263424 +188.0511 3.862734 +190.0466 9.707622 +196.0565 0.565316 +198.053 7.086568 +199.0605 0.344173 +200.0318 0.640029 +200.0446 0.827837 +201.0418 1.286534 +202.0475 1.071143 +207.0494 2.314571 +208.0574 1.293693 +209.0451 3.944997 +210.053 4.061279 +211.0607 4.032386 +212.0702 1.30481 +214.0669 0.355799 +216.0622 0.544026 +218.0417 17.503146 +222.053 0.200424 +226.0479 3.543977 +226.0842 0.544926 +227.0557 18.708194 +234.0365 0.819224 +235.0609 2.385385 +236.0682 0.783542 +237.0398 0.554491 +238.0479 50.344359 +239.0563 0.336423 +254.0428 34.259541 +255.0509 0.164659 +256.0584 1.241628 +282.0745 0.282252 + +# SampleName = Fluazifop-butyl +# InChI = InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +# InChIKey = VAIZTNZGPYBOGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018780000004881003 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1417 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000111110111111100101011100001010011010011111011011111101111111000000000000000000000000000 +57.07 2.750897 +65.0387 7.194641 +73.0285 0.68298 +75.0231 0.139745 +91.0544 100 +92.0256 0.119322 +92.0621 0.101071 +93.0336 1.858069 +94.0415 0.414283 +95.0491 0.203144 +103.0544 0.191704 +107.0493 0.215674 +109.0288 0.118342 +109.0651 2.149302 +111.0443 2.719317 +118.0653 0.63855 +119.0494 13.407617 +119.0605 0.755069 +120.0444 0.171197 +120.0573 0.906271 +121.0287 3.907813 +121.065 0.893589 +135.0445 0.125541 +137.0601 0.16482 +141.0575 0.427007 +144.0259 0.356938 +146.0211 0.102399 +147.0293 1.39353 +148.0374 0.130149 +157.0891 0.455897 +158.0605 0.145095 +161.0448 0.146738 +163.024 0.430694 +164.0321 7.48577 +167.0733 0.894779 +172.0367 0.104387 +176.0324 0.173976 +178.0475 0.194153 +179.0192 2.734845 +185.0455 0.393282 +185.0841 0.431657 +186.0532 0.921868 +186.0718 0.355387 +190.0468 0.422501 +198.0528 1.928433 +199.0606 0.160073 +200.0318 0.175514 +210.0527 0.406979 +211.0609 1.412114 +213.079 2.03422 +214.0482 0.501557 +214.0665 0.671666 +216.0464 0.177418 +216.0624 0.471492 +218.0416 1.509758 +226.0478 0.636059 +226.0843 3.187373 +227.0557 18.478386 +228.0634 0.209548 +234.0726 0.539305 +235.0611 0.504477 +236.0688 3.137834 +238.048 56.20127 +239.0556 0.855655 +240.0634 1.227851 +253.0349 0.439358 +253.0715 0.378851 +254.043 25.532811 +254.0792 34.269911 +255.0507 10.177765 +256.0585 11.647957 +262.0676 0.135527 +264.0635 1.796681 +267.0511 0.7358 +268.0584 0.178075 +282.0743 30.920853 +328.0805 0.174523 + +# SampleName = Fluazifop-butyl +# InChI = InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +# InChIKey = VAIZTNZGPYBOGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018780000004881003 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1417 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000111110111111100101011100001010011010011111011011111101111111000000000000000000000000000 +57.07 3.533192 +65.0386 2.580737 +73.0286 0.604536 +91.0544 79.267364 +93.0336 0.530904 +95.0494 0.132086 +107.0493 0.117114 +109.0649 0.947295 +111.0443 1.287306 +118.0652 0.153961 +119.0494 15.226938 +120.0573 0.219913 +121.0286 3.801888 +121.065 0.510306 +137.0602 0.108542 +146.0213 0.439807 +147.0294 0.514127 +164.032 4.324185 +167.0731 0.165253 +179.0193 0.783265 +185.0839 0.109713 +186.0532 0.747905 +198.0529 0.689344 +200.0319 0.19523 +211.0606 0.375488 +213.0791 1.854119 +214.0476 0.570865 +214.0661 0.16465 +226.0473 0.415344 +226.0842 2.335921 +227.0557 7.467483 +228.0635 0.163292 +235.0614 0.206597 +236.0687 1.998593 +238.0479 28.750105 +239.056 0.803204 +240.063 0.901096 +253.0349 0.16954 +253.0721 0.204729 +254.0431 16.555658 +254.0792 56.075793 +255.0507 21.505072 +256.0585 15.339875 +262.069 0.137135 +264.0637 2.097485 +267.0509 0.561917 +268.0587 0.201675 +282.0742 100 +310.0683 0.171313 +328.0796 4.400988 + +# SampleName = Fluoxastrobin +# InChI = InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +# InChIKey = UFEODZBUAFNAEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015119999829948938 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.0866 +# NumPeaks = 182 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000001000000010000011000011110000001010011110110001100010111110001111100111100101010011010111111001011011101111111000000000000000000000000000 +64.0182 1.357521 +64.0307 0.262447 +65.0386 9.718791 +66.0464 1.266391 +69.9924 2.028803 +70.0087 0.341015 +72.9839 0.40741 +73.0196 1.57707 +74.0151 0.534552 +75.0229 11.566726 +77.0385 1.615638 +78.0338 4.481365 +79.0416 1.979635 +79.0543 0.47684 +80.0495 1.003344 +81.0334 3.071596 +84.9837 0.426319 +86.0037 0.35578 +86.9876 1.214955 +86.9996 3.473046 +90.0338 13.533207 +91.0415 2.190192 +91.0541 1.030397 +92.0256 2.994844 +92.0494 3.234583 +93.0334 4.496391 +94.0413 1.515678 +95.0491 7.77766 +96.0444 2.015254 +97.0522 0.424745 +98.9995 4.400059 +102.0338 7.174751 +103.0417 0.502848 +104.0141 0.348362 +104.0494 2.359436 +105.0335 7.484708 +105.0446 3.586719 +106.0287 4.168334 +106.0526 0.283598 +107.0292 4.231996 +108.0443 0.421051 +109.0321 0.667412 +110.9995 4.160532 +111.044 7.907402 +112.0074 0.597509 +113.0396 2.331091 +114.034 1.322566 +115.0417 2.311544 +116.0367 2.268018 +116.0491 0.363201 +117.0447 2.655094 +118.0285 0.442066 +118.0524 1.082322 +119.0366 3.625729 +120.0443 18.729225 +121.0323 2.498449 +121.0395 1.582371 +122.0399 10.383071 +123.0352 4.47194 +128.0026 2.42639 +128.037 0.566983 +129.0101 21.355538 +129.0446 21.181587 +130.0289 7.554221 +130.0399 29.387428 +131.0605 0.58455 +132.0245 2.612145 +132.0444 2.112121 +132.0554 0.299835 +133.0322 8.901205 +134.0236 0.334433 +134.04 3.422188 +134.0474 0.540024 +137.0026 0.471816 +138.0105 30.44813 +138.9945 4.806828 +139.0057 29.176508 +140.0368 0.598183 +140.9901 2.777178 +142.04 1.839832 +143.0059 0.477618 +143.0366 0.335652 +144.0317 3.085414 +144.0556 1.643373 +145.0397 9.82774 +146.0234 1.078861 +147.0353 1.450045 +147.0552 1.010696 +147.9946 0.377243 +149.0269 1.084981 +149.0508 0.569023 +150.035 40.609852 +151.0058 2.258719 +151.0429 1.41249 +154.0399 4.330116 +154.9894 1.207967 +155.0236 0.315873 +155.0348 0.327689 +156.0008 0.476311 +157.0397 1.828781 +158.0475 0.318852 +159.0355 4.465129 +160.0267 2.332941 +160.0432 7.204171 +161.027 1.958618 +161.0344 2.331907 +162.0347 1.547895 +162.0423 3.355726 +163.0056 0.639426 +163.0431 0.525063 +163.0502 2.509625 +164.001 0.505331 +164.0341 5.710301 +165.0222 0.300219 +165.0459 2.225627 +166.0055 1.066685 +167.0378 1.100318 +168.001 10.464229 +168.0316 0.533983 +168.0453 1.084894 +169.0395 4.257552 +170.0349 1.723504 +172.0507 0.436613 +174.046 1.154975 +175.0302 7.118641 +176.0379 1.160892 +177.0455 0.381775 +177.0568 0.801102 +178.0298 14.567795 +179.0005 1.564885 +179.0376 0.349102 +182.0351 0.659775 +183.996 1.51004 +186.0462 0.472135 +187.0301 0.374482 +188.038 100 +189.0458 2.1185 +190.0409 1.422301 +191.0249 2.192167 +194.06 0.281991 +195.0327 0.449211 +197.0635 1.159026 +198.0296 0.328397 +200.0485 0.296679 +202.041 1.520368 +202.0524 0.411892 +203.0245 0.454842 +203.0603 0.373288 +204.0335 0.287219 +205.0404 1.90801 +212.0464 0.277157 +213.0337 0.481083 +214.0067 0.419004 +214.041 1.179684 +215.0604 0.437168 +220.0277 3.520436 +222.0591 0.28857 +223.0069 0.276163 +223.0666 2.030264 +223.9908 0.368396 +225.0584 2.301222 +228.045 0.350244 +229.0281 1.446341 +230.036 6.820637 +231.0554 0.464873 +232.0522 0.385752 +232.0631 1.284046 +239.0373 0.414278 +241.0516 1.158637 +248.0618 0.585921 +251.0614 3.627268 +263.0612 0.433999 +264.0318 0.392376 +266.0106 0.321403 +278.0721 1.74966 +279.0566 4.566673 +280.0645 1.735729 +286.0611 0.356728 +298.0607 1.055511 +306.0673 7.9998 +318.0681 1.109356 +331.0632 1.349612 + +# SampleName = Flurenol +# InChI = InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16) +# InChIKey = GXAMYUGOODKVRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0557 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000000000001000010001000000100000000001011100010000000100011110001010100101001111000000000000000000000000000 +76.988 0.241146 +141.071 0.967184 +169.0659 15.183991 +180.058 8.027209 +181.0659 8.726085 +184.0533 0.271506 +185.0607 8.958924 +195.0451 85.063281 +213.0556 100 + +# SampleName = Flurenol +# InChI = InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16) +# InChIKey = GXAMYUGOODKVRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0557 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000000000001000010001000000100000000001011100010000000100011110001010100101001111000000000000000000000000000 +141.0708 0.997408 +169.066 15.871292 +180.058 33.654759 +181.0659 14.938161 +185.0607 6.564552 +195.0451 75.484961 +197.0607 1.665366 +213.0557 100 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03502800001342621 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.127 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +57.9934 0.137127 +83.0502 0.50213 +92.0506 62.173353 +98.0611 0.956187 +111.0007 100 +118.0299 8.064871 +126.0116 7.072681 +135.9959 4.633329 +138.0114 0.177059 +151.9909 3.242491 +154.9905 5.119699 +166.0065 7.106574 +170.0976 0.168961 +172.113 0.519462 +186.0926 0.954761 +206.0742 2.254588 +208.0898 8.342705 +220.0533 1.154674 +258.0564 0.293849 +259.0639 0.861211 +327.1269 11.459311 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01186400004371535 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.131 +# NumPeaks = 168 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +80.0494 0.120484 +83.0492 0.104242 +89.0383 0.109711 +90.0464 0.11549 +91.0541 0.869134 +95.0489 0.16022 +105.0698 0.621181 +111.0439 0.185581 +115.0541 0.540808 +116.0619 0.132252 +117.0699 0.589294 +119.0726 0.152832 +121.0645 0.915881 +124.0755 0.192647 +125.0152 74.675802 +128.0619 0.620226 +129.0698 1.94988 +130.065 0.20689 +131.049 0.188787 +131.0726 0.126286 +131.0856 0.826697 +133.0646 0.269645 +135.0803 0.500237 +136.0758 0.180422 +137.0596 0.725399 +138.9945 1.451078 +139.0309 0.260416 +140.0261 5.347034 +143.0732 0.445075 +144.0571 0.34185 +144.0809 1.840386 +145.0648 1.845726 +146.06 0.589941 +146.0725 1.093523 +147.0436 0.146593 +147.0678 0.821943 +147.0802 0.188604 +148.052 1.416592 +148.0756 0.479966 +149.0151 0.445324 +149.0596 0.229157 +149.0962 0.145152 +150.0675 1.776068 +151.031 0.625806 +151.0753 0.872135 +152.0022 0.291338 +152.0263 1.907699 +153.0103 0.142715 +153.0341 0.266983 +154.0417 1.032291 +155.0491 0.14662 +156.0809 0.132287 +157.0648 1.21891 +158.0725 1.266195 +159.0676 0.147274 +159.0802 1.262085 +160.0518 0.470313 +160.0758 0.241865 +161.0597 1.47946 +161.0836 0.593089 +161.0959 2.182142 +162.0549 0.117392 +162.0677 0.190188 +162.0911 0.118674 +163.0306 1.159442 +163.0626 0.238678 +164.0705 7.790685 +165.0783 3.700917 +171.0678 0.707103 +171.0804 0.153128 +172.0756 1.463112 +173.0837 0.805418 +174.0674 0.959503 +175.0309 0.239909 +175.0753 1.650064 +176.0705 0.998863 +176.0827 0.127792 +176.1066 0.267184 +177.0783 3.053287 +178.0863 0.627366 +179.0256 0.493929 +180.0209 0.178313 +184.0759 0.478443 +185.0833 0.685782 +187.0754 1.32804 +188.0704 0.174385 +188.1069 2.244799 +189.0909 12.405245 +194.0808 0.501763 +202.0858 0.450161 +203.0939 8.190815 +204.1019 36.311957 +206.0812 0.237186 +207.0804 0.168928 +208.0882 0.491247 +213.0465 0.142175 +215.0856 0.739369 +216.093 1.890758 +216.1021 10.35719 +217.1009 0.208258 +218.1091 0.651127 +221.0953 0.224436 +225.0464 0.274086 +225.0911 0.80987 +228.0334 0.158914 +229.0418 0.180318 +231.0801 0.243353 +232.0883 1.753447 +233.0961 0.800575 +237.0907 0.502961 +239.0624 1.223103 +240.0334 0.186357 +242.0492 0.518044 +243.0571 1.535836 +243.08 0.17094 +244.0875 1.046806 +245.0957 0.246756 +247.1113 0.531813 +248.0835 0.207172 +248.1197 1.373563 +251.0624 1.758599 +253.0653 0.150746 +253.0782 0.545756 +254.0488 0.145426 +254.1177 0.157554 +255.0573 0.51436 +256.0648 0.762806 +257.036 0.52166 +257.0729 0.557149 +259.052 0.607783 +260.0602 2.000263 +260.1063 0.130028 +261.091 0.672672 +264.1016 0.662249 +264.1146 0.917935 +267.0571 1.220807 +268.0646 0.959029 +269.0731 0.977411 +270.0439 0.616906 +270.0677 0.499645 +271.052 7.040858 +271.0755 0.967057 +271.0883 1.849591 +272.0598 5.801911 +276.1143 1.793175 +279.0571 2.633373 +280.0647 2.404213 +281.0596 0.713403 +281.0731 0.283877 +283.0883 6.873488 +285.0676 1.353912 +287.0458 0.126258 +288.0789 1.214136 +289.0863 10.208522 +296.0595 1.421273 +296.0837 1.056752 +297.0675 1.343314 +298.0633 0.535249 +299.0698 1.85879 +299.0835 5.892943 +300.079 0.710094 +311.0832 14.164862 +316.0742 0.25785 +317.0816 2.191785 +327.0788 0.200877 +328.1098 100 +338.0927 0.153134 +356.1047 3.336106 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03154000000904489 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0102 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +53.0023 36.597625 +53.0387 27.246617 +55.0179 48.446562 +56.013 6.98702 +57.0335 29.947528 +65.0386 63.148302 +69.0335 100 +70.0286 8.851146 +73.0284 10.360398 +85.0284 14.504281 +94.0413 93.663353 +97.0283 9.357912 +121.0399 8.380282 +129.0103 36.27451 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019276000045920227 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0968 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +65.0385 0.19692 +121.0284 0.330817 +143.0729 0.30836 +144.0808 100 +145.0646 0.244731 +149.0233 82.145126 +155.0601 0.151737 +167.0339 0.685293 +246.0909 0.53726 +256.0756 5.129705 +274.0861 21.734036 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019276000045920227 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0968 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +65.0385 0.991011 +93.0334 0.461409 +103.0542 0.237426 +105.0335 0.470713 +111.044 0.298629 +117.0697 0.971217 +121.0284 4.820449 +121.0396 0.546602 +127.0541 0.387053 +130.0288 0.689328 +143.073 1.3943 +144.0807 88.743506 +145.0647 2.410559 +149.0233 100 +155.0602 1.645803 +167.0338 0.705084 +196.0397 0.147385 +227.0721 0.186126 +228.0803 0.319652 +246.0912 1.699109 +256.0756 29.045088 +274.0861 9.787683 + +# SampleName = Nitrofen +# InChI = InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H +# InChIKey = XITQUSLLOSKDTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02555599996867386 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.9876 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000000001000000100000001100010000010000010010111100100111100000011110101010001111011111000000000000000000000000000 +55.0542 0.3743 +59.0492 0.715028 +65.0387 0.364552 +67.0543 0.579019 +71.0493 0.308459 +73.0284 3.106536 +91.0543 0.450255 +95.049 1.815721 +98.9841 2.07158 +139.054 2.819763 +149.0153 4.205352 +168.057 4.824929 +173.0152 8.888068 +174.023 5.548402 +175.031 0.478719 +182.9764 7.229886 +184.0519 2.150193 +202.0179 100 +203.0259 3.142193 +208.9919 90.78137 +236.9862 0.726184 +237.9947 0.414128 +264.993 34.490727 +266.9848 63.329 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0874 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +77.9655 0.231386 +234.1242 0.170916 +241.0039 0.127497 +281.1256 3.068473 +345.0874 100 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01870400001280359 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.102 +# NumPeaks = 134 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +50.0152 1.216255 +52.0183 11.382039 +53.0023 10.676424 +53.9975 0.740034 +54.0339 2.636214 +55.0179 2.348617 +55.0291 0.772573 +56.0131 6.148053 +56.0495 0.802624 +57.0334 0.700196 +59.0491 0.666058 +63.0229 5.366787 +63.9851 9.011569 +64.0182 10.716822 +65.026 8.050037 +65.0386 8.937662 +66.0212 1.262269 +66.0339 3.888812 +66.0463 0.599191 +67.0054 0.711021 +67.0291 0.597922 +67.0416 3.461131 +67.9893 0.677575 +68.0131 6.040845 +68.0495 0.575289 +68.997 1.087777 +69.0083 1.026733 +69.9923 1.280906 +70.0287 0.756197 +76.0182 6.317145 +77.0134 2.416903 +77.0261 5.515163 +77.0385 0.645375 +78.0338 100 +79.0291 25.87618 +79.0417 5.097918 +79.0542 3.92104 +80.0131 11.129989 +80.0495 16.04444 +81.0446 1.157096 +82.0287 2.745712 +89.0386 5.537424 +90.0212 1.261955 +90.0338 8.243534 +91.029 3.387563 +91.0417 4.807103 +91.0542 9.228936 +92.0129 1.169217 +92.0369 4.720629 +92.0494 3.519206 +93.0209 3.81205 +93.0448 6.615564 +93.0572 0.838999 +94.0287 3.54501 +94.0525 0.795122 +95.0238 2.176803 +95.0365 1.329513 +95.0492 9.224446 +96.0079 2.432928 +96.0445 5.090218 +101.0134 1.094712 +103.029 2.376694 +103.0541 5.150454 +104.0369 0.885225 +104.0495 13.826644 +105.0448 25.069565 +105.0571 3.647815 +105.0698 3.231301 +106.0286 2.379237 +106.0524 0.938428 +106.0651 0.642739 +107.0239 2.722055 +108.0444 6.77982 +110.0235 0.842244 +115.0288 1.012061 +115.0542 4.268956 +116.0367 2.477037 +116.0495 12.166553 +117.0447 26.015695 +117.0572 50.33597 +118.0161 0.698438 +118.0525 4.106731 +118.065 5.34477 +119.024 27.96722 +120.0558 3.876392 +120.0806 2.92195 +121.0395 10.109803 +122.0234 0.622733 +122.0471 0.732369 +123.0188 0.665227 +124.0267 0.760527 +130.0652 10.416038 +131.0604 5.572654 +131.0729 6.638347 +132.0317 4.447265 +132.0557 0.764642 +132.0807 3.817621 +133.0397 58.086624 +134.0348 0.787323 +134.0471 3.047984 +134.06 2.094272 +136.0269 8.497316 +137.0344 2.832758 +143.0604 9.3308 +144.0683 2.288252 +145.0396 2.532135 +145.0761 18.86759 +146.0476 0.768325 +148.0141 3.101557 +148.0505 1.197336 +149.0346 26.335068 +150.0424 0.998506 +151.05 2.307988 +152.0215 3.230747 +161.0459 0.719167 +161.071 4.723712 +167.045 1.016236 +170.0146 4.784001 +171.0219 3.218328 +177.0657 0.805912 +178.0243 0.903891 +179.0328 0.583479 +190.0163 0.819809 +197.0252 9.977216 +198.0145 9.350995 +212.0125 6.265278 +213.02 2.690105 +223.0406 2.295602 +224.0488 1.280811 +225.0569 1.122702 +227.9956 0.681974 +228.0069 3.19626 +238.028 0.714396 +240.0437 2.644604 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01697199996897325 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1415 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +69.0698 0.733677 +84.0807 0.58315 +86.0963 0.104461 +89.0384 0.541458 +93.0573 0.120832 +94.0651 2.870129 +95.0491 0.114983 +98.0964 1.031919 +98.9994 0.197213 +106.0651 2.216429 +119.0602 0.277985 +120.0443 0.241451 +125.0152 100 +132.0445 0.183002 +149.0709 0.140535 +210.1044 0.136095 +218.0731 0.584602 +261.0788 0.639356 +329.1417 0.192412 + +# SampleName = Phosmet +# InChI = InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 +# InChIKey = LMNZTLDVJIUSHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012493999975049519 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.0018 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000000000000000000100000101000001010100110011001100111001101010100001000110101100100000111010011010111001111111111111000000000000000000000000000 +53.0386 0.101672 +67.0541 0.152659 +76.0306 0.136726 +77.0386 0.452904 +95.0491 2.078479 +104.0495 0.77161 +105.0336 4.033496 +105.0447 0.236956 +130.0289 2.294766 +130.0402 0.145324 +132.0445 1.081432 +133.0284 19.43365 +142.9925 0.511261 +160.0393 100 +178.0496 0.831712 + +# SampleName = Phosmet +# InChI = InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 +# InChIKey = LMNZTLDVJIUSHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012493999975049519 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.0018 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000000000000000000100000101000001010100110011001100111001101010100001000110101100100000111010011010111001111111111111000000000000000000000000000 +50.0152 2.11629 +51.023 3.566341 +53.0387 3.457576 +67.0542 3.258027 +76.0307 0.543897 +77.0386 15.975364 +81.0335 3.461759 +92.0256 4.343914 +92.0368 1.404695 +95.0492 89.111703 +104.0257 0.985488 +104.0495 13.028146 +105.0336 68.382685 +105.0447 17.561775 +120.0442 3.667253 +130.0289 13.692844 +130.04 6.849615 +132.0442 6.365677 +133.0284 100 +160.0393 67.245278 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016459999997664454 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.9956 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +91.0189 23.237618 +126.9956 100 + +# SampleName = Buflomedil +# InChI = InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 +# InChIKey = OWYLAEYXIQKAOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034279999965747265 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1856 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110010001001000100000000001110000100110001111001000011011011011111011111111111111000000000000000000000000000 +98.0599 0.216232 +140.1068 33.306193 +195.0647 0.488223 +237.1119 20.742871 +290.1749 0.610806 +308.1853 100 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0349919999962367 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1121 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +65.0385 0.684917 +68.997 0.650487 +89.0383 0.111494 +91.0542 2.552387 +93.0334 0.17508 +95.0491 5.454962 +103.0542 1.347201 +105.0334 0.864524 +105.0447 0.583401 +105.0698 0.656521 +107.049 0.1198 +111.0439 0.400893 +119.0491 0.801591 +121.0283 21.883184 +128.062 0.880331 +129.0698 7.710296 +131.049 8.586282 +139.0388 1.123315 +143.0854 0.36486 +145.0284 0.534367 +147.0804 10.480899 +153.0696 0.362059 +155.0854 14.242504 +157.0283 1.459431 +163.0388 100 +165.0696 1.844576 +167.0854 4.16601 +171.0804 1.563864 +173.023 0.728422 +175.0388 2.579995 +177.0697 0.207425 +178.0774 2.390809 +179.0854 2.480243 +181.0644 0.577792 +183.0804 25.568639 +189.0546 2.345022 +191.0337 47.53445 +193.076 0.133882 +195.0802 2.059683 +205.0647 3.35719 +206.0728 0.143532 +207.0801 0.756905 +223.0752 12.790399 +233.0595 4.829504 +249.0541 0.969253 +251.0701 71.961183 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 138 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +55.018 0.170888 +55.0543 0.241884 +57.07 0.25455 +59.0493 0.206483 +65.0385 0.596584 +67.0542 5.223253 +69.0334 0.271532 +69.0699 1.900702 +71.0491 1.44218 +77.0384 0.595597 +79.0542 7.628761 +81.0335 0.563566 +81.0699 9.582039 +83.0491 0.591131 +83.0855 0.814209 +85.0648 0.772324 +91.0542 9.557007 +93.0699 9.871669 +95.0491 3.09855 +95.0855 6.49901 +97.0649 2.056841 +97.1012 0.708864 +99.0806 0.261935 +103.0542 1.050061 +105.0699 13.102378 +107.0492 100 +107.0855 5.76681 +109.0649 2.09879 +109.1012 13.75624 +111.0806 1.627538 +115.0541 1.227668 +116.0619 0.316744 +117.0699 6.226426 +119.0493 0.311592 +119.0855 5.798948 +121.0648 11.996178 +121.1012 2.300378 +123.0439 0.332523 +123.0804 2.477578 +123.117 0.246779 +124.0883 0.175547 +127.0753 0.561784 +128.062 0.808048 +129.0699 3.002694 +130.0778 0.933874 +131.0493 1.487693 +131.0856 10.465934 +132.0573 0.19446 +133.0648 23.237077 +133.1012 5.667927 +134.0681 0.815111 +135.0806 1.72889 +135.1168 2.371932 +137.0962 6.960237 +141.07 0.793621 +142.0777 0.661526 +143.0856 3.187816 +144.0571 1.338789 +144.0934 2.346385 +145.0649 6.199333 +145.1012 3.502778 +146.0729 0.174259 +147.0805 6.609486 +147.1167 1.273718 +149.0598 0.424129 +149.0962 0.933122 +149.1326 1.004226 +151.1119 0.265242 +153.0694 0.14051 +155.0855 0.631191 +156.0936 0.330505 +157.0649 10.250027 +157.1013 2.754584 +158.0678 0.187633 +159.0805 17.681151 +159.1169 9.344234 +160.0889 0.35777 +161.0966 2.551408 +161.1326 0.269922 +163.0752 0.169707 +163.112 0.609852 +165.07 0.897957 +167.0856 0.30762 +169.0647 0.315199 +169.1011 0.352296 +170.0727 0.319922 +171.0805 4.150049 +171.1168 3.049538 +172.1249 1.144264 +173.0964 3.473173 +173.1326 0.95706 +175.1119 0.825995 +177.1273 0.944157 +178.0775 0.167754 +179.0856 0.986214 +181.065 0.899138 +181.1013 0.815089 +182.0729 0.834819 +183.0805 3.649257 +184.0887 0.306268 +185.0963 3.968813 +185.1324 0.828099 +187.112 0.980739 +189.1275 1.462017 +193.1012 0.302768 +194.0727 0.644867 +195.0806 2.087498 +196.0884 0.832285 +197.0962 3.782361 +199.1118 1.064788 +201.128 0.145942 +203.1436 0.275246 +205.102 0.198625 +208.0885 0.987201 +209.0964 4.072119 +210.1044 0.412708 +211.1119 2.294539 +213.1274 4.187576 +214.1308 7.472364 +215.1067 0.235293 +221.0958 0.275117 +222.1037 0.614832 +223.1119 3.667333 +224.12 0.241948 +225.1274 0.913178 +227.143 0.658241 +235.1119 0.262386 +236.1201 0.26419 +237.1277 1.023375 +239.1434 0.607276 +249.1271 0.163052 +250.1358 0.236474 +251.1433 0.865132 +251.1798 0.148046 +253.1589 0.187548 +264.1514 0.290918 +279.1744 1.625778 +297.1853 0.667065 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0976 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 41.940794 +83.014 1.303348 +91.0554 0.173972 +92.0269 0.341148 +93.0346 5.650093 +95.0138 0.297534 +101.0398 3.018619 +108.0218 0.440772 +115.0554 1.08295 +117.0348 100 +119.0503 0.876089 +129.0712 0.209079 +130.0424 0.443017 +141.0711 0.75417 +143.0501 0.745234 +145.0296 0.231497 +145.0661 0.289425 +161.0245 9.849335 +193.0658 2.21311 +195.0817 0.436524 +205.0665 0.992881 +206.0743 1.124005 +219.0819 0.845176 +221.0615 0.295132 +245.0964 0.199687 +249.0556 1.478622 +250.0647 0.746978 + +# SampleName = Fluazifop-butyl +# InChI = InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +# InChIKey = VAIZTNZGPYBOGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018780000004881003 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1417 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000111110111111100101011100001010011010011111011011111101111111000000000000000000000000000 +91.0543 0.162923 +254.0798 0.124014 +255.0506 0.170752 +256.0588 0.103548 +282.0742 21.501709 +310.069 0.280839 +328.0796 26.878894 +384.1423 100 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03154000000904489 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0102 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +53.0023 66.950613 +53.0387 34.253125 +55.0179 55.607329 +56.0132 8.167698 +57.0336 13.140396 +65.0386 82.491203 +69.0334 69.644461 +70.0287 8.289043 +73.0285 5.76265 +85.0285 21.817741 +94.0413 100 + +# SampleName = Imidacloprid-guanidine +# InChI = InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +# InChIKey = UEQZFAGVRGWPDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.199997422598244E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0745 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000010000000001011110110111001100001010100110110001100000111110000011010110011000101001101101011010011101000000000000000000000000000 +57.0448 0.226999 +63.0229 0.508235 +65.0386 0.227324 +72.9838 0.774021 +80.0495 0.193675 +81.0335 1.123678 +84.0556 8.39601 +85.0635 0.236245 +90.0338 7.858694 +91.0416 1.361008 +98.9996 4.355721 +106.0652 0.99588 +108.0444 0.872655 +126.0105 100 +132.0556 0.333464 +133.076 3.587754 +144.0211 2.775046 +168.0324 0.245223 +169.0528 0.396736 +175.0978 1.671466 +176.1056 0.174306 +194.0479 0.385971 +211.0745 3.912429 + +# SampleName = Procymidone +# InChI = InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +# InChIKey = QXJKBPAVAHBARF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040048000016668084 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.024 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000000000010001000000001000000010101010010001010000101010010100111000110000100000111110000011100111000111011111111000000000000000000000000000 +53.0023 0.90548 +55.0178 0.109698 +57.0335 0.288685 +57.07 0.219339 +62.9631 0.134595 +65.0386 15.908784 +67.0542 100 +68.062 0.54163 +69.0335 0.667206 +69.0699 5.04818 +71.0491 0.550956 +79.0543 0.239788 +81.0335 0.622965 +84.9839 0.998764 +85.0648 4.742736 +86.9632 0.24708 +94.0652 0.173507 +95.0491 23.107723 +96.057 3.093074 +98.0363 0.137979 +98.9995 0.169158 +108.9838 1.102327 +110.06 0.636983 +113.0597 4.23873 +120.9608 0.286288 +123.044 0.151178 +123.9947 0.219152 +126.9945 2.72478 +127.0183 2.509313 +128.0024 2.145182 +130.0651 0.514474 +132.9607 0.983808 +138.0103 0.144613 +141.0572 0.154907 +141.0696 0.193958 +143.0729 1.357567 +144.0808 0.278767 +144.9605 1.215554 +145.0052 0.519289 +145.9685 1.015315 +151.0184 6.525599 +152.0262 0.238399 +152.9976 1.055503 +153.034 0.187685 +154.0652 0.226475 +157.0888 1.124311 +158.0965 3.083565 +158.9762 0.31111 +159.9716 5.704731 +160.9795 2.009405 +161.987 1.186916 +162.023 0.198317 +162.9712 7.32147 +164.0262 5.944951 +165.034 4.625695 +167.0729 1.857936 +168.0808 2.924531 +171.068 0.187557 +171.9715 16.973931 +172.9668 15.226317 +173.9872 3.713613 +175.0183 0.693374 +176.0387 0.771075 +177.0343 1.205046 +178.0418 17.268582 +179.0132 0.681479 +179.0496 1.66256 +184.9796 0.691643 +185.9872 23.348292 +187.9664 1.858515 +188.0027 0.853721 +188.0263 1.638143 +189.0337 0.265382 +192.0575 6.328644 +193.0654 3.039753 +195.9714 1.019671 +197.9872 11.429016 +198.995 3.439892 +199.9666 1.085666 +200.0027 2.500214 +201.034 0.182241 +202.0418 5.184836 +203.0495 4.02176 +204.0577 0.241601 +206.0369 2.437639 +210.9949 0.206632 +212.0028 14.65903 +213.0107 1.005968 +213.9822 1.886974 +214.0186 0.611818 +220.0524 1.137715 +221.0601 0.932447 +222.9951 0.282509 +224.0028 1.401322 +225.9824 0.5309 +227.9977 4.078312 +228.0341 3.010362 +236.0026 0.220212 +238.0185 32.195788 +239.0266 0.797697 +239.9977 1.891503 +241.0056 2.163564 +256.0293 1.736477 +266.0129 0.129715 +284.0248 0.157184 + +# SampleName = Methidathion +# InChI = InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 +# InChIKey = MEBQXILRKZHVCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0324619999787501 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.9691 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000110000001000000000010000100000000000000100000101001011010000110001111100101000101011100001011110101100100000011011110010111001111111110011000000000000000000000000000 +58.0287 1.912077 +71.0239 7.625391 +85.0396 16.249294 +103.0502 1.060057 +145.0067 100 + +# SampleName = Phosmet +# InChI = InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 +# InChIKey = LMNZTLDVJIUSHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012493999975049519 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.0018 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000000000000000000100000101000001010100110011001100111001101010100001000110101100100000111010011010111001111111111111000000000000000000000000000 +113.0596 0.136813 +160.0393 100 +178.05 0.513259 + +# SampleName = Procymidone +# InChI = InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +# InChIKey = QXJKBPAVAHBARF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040048000016668084 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.024 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000000000010001000000001000000010101010010001010000101010010100111000110000100000111110000011100111000111011111111000000000000000000000000000 +67.0542 3.629531 +69.0698 1.957523 +85.0648 0.233976 +95.0491 9.57905 +113.0597 7.585377 +123.044 0.848899 +161.9871 1.127561 +171.9714 1.219931 +173.9873 0.186997 +178.0419 0.475572 +185.9872 1.788214 +187.9662 0.39669 +192.0575 0.441456 +193.0654 0.312168 +197.9871 1.087016 +199.9666 0.523884 +202.0416 0.194755 +203.0495 0.579006 +212.0029 1.861277 +213.9819 1.336963 +214.0185 1.451937 +220.0526 0.54281 +221.0603 1.20246 +227.9977 1.113958 +228.0341 6.581586 +238.0185 2.513824 +239.0264 0.225964 +240.0341 0.262915 +241.0057 0.356726 +256.0291 100 +266.0132 0.384964 +284.0239 97.119579 + +# SampleName = Flurenol +# InChI = InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16) +# InChIKey = GXAMYUGOODKVRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0557 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000000000001000010001000000100000000001011100010000000100011110001010100101001111000000000000000000000000000 +141.0707 3.639532 +169.0657 12.66589 +180.0581 59.954673 +181.0658 30.633567 +185.0609 4.37012 +195.0451 87.502095 +197.0604 10.707044 +213.0556 100 + +# SampleName = Mepanipyrim +# InChI = InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) +# InChIKey = CIFWZNRJIBNXRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1182 +# NumPeaks = 121 +# MolecularFingerPrint = 000000000000000010000000100000000000000000000000000000000000000010000000000010010000000000000000010000000100000100000001110010000000101010000101100111100001010111101000000000000000000000000000 +51.0231 0.298654 +53.0388 0.468242 +63.023 2.717568 +65.0387 10.546522 +66.034 14.111319 +67.0292 4.911199 +67.0418 1.077914 +67.0543 1.63051 +68.0496 0.886961 +77.0387 6.893912 +78.034 1.007389 +78.0466 1.425814 +79.0544 33.64752 +80.0496 12.709705 +81.0336 0.526225 +81.0574 1.199004 +82.0653 2.712793 +89.0387 2.127755 +90.034 9.635385 +91.0292 0.321519 +91.0418 1.165098 +91.0544 2.053601 +92.0496 4.599457 +93.045 0.528329 +93.0575 5.780073 +94.0653 18.580527 +95.0493 31.254712 +96.0445 2.705714 +103.0418 0.192887 +103.0545 0.251458 +104.0497 37.773982 +105.0449 8.851577 +105.0574 1.242064 +106.0653 100 +107.0605 7.306387 +107.073 3.749371 +114.034 0.294081 +115.0545 9.212169 +116.0496 2.3415 +117.0575 1.845183 +118.0528 1.330298 +118.0653 7.129199 +119.0606 18.470027 +120.0444 0.254351 +121.0762 18.916621 +122.0603 3.331795 +124.0759 2.749132 +128.0499 0.537897 +129.0451 0.4181 +129.0701 1.931506 +130.0402 0.345769 +130.0528 0.355385 +130.0654 1.481161 +131.0607 28.144803 +132.0685 6.733295 +133.0761 0.261408 +139.0547 1.855967 +139.0869 4.974537 +140.0497 3.858436 +141.0572 0.334761 +141.0698 0.423044 +142.0655 13.928836 +143.0607 17.308153 +143.0729 2.514976 +146.0604 0.401569 +146.0715 1.185042 +147.0794 5.753137 +148.0872 0.392191 +149.0714 2.06639 +152.0623 1.107563 +153.0701 1.928717 +154.0658 1.725716 +155.0603 0.936501 +155.0735 0.927519 +156.0683 0.853402 +156.0811 2.851309 +157.0765 1.82203 +157.0892 0.459279 +158.0843 0.469587 +158.0965 0.301175 +159.092 3.015773 +160.076 5.821471 +165.0578 0.292018 +166.0654 4.423589 +167.0607 1.232949 +167.0733 4.523276 +168.0685 11.577512 +169.0642 0.378392 +169.0763 1.481547 +170.0966 0.469283 +178.0653 0.495918 +179.0735 2.269832 +180.0812 12.559025 +181.0763 7.229527 +181.0889 1.342433 +182.0843 20.544983 +183.0797 2.433055 +183.0921 11.724514 +184.0874 9.17843 +184.1 1.329456 +185.0714 0.929764 +190.0655 1.25327 +191.0736 0.908682 +192.0685 12.409646 +193.0768 0.289024 +194.0842 0.52938 +195.0923 3.639506 +196.0765 0.255043 +196.0869 0.290309 +196.1 3.1939 +197.0951 0.362187 +197.1082 2.449827 +205.0766 11.027921 +206.0843 28.825093 +207.0922 19.688172 +208.0873 13.067298 +208.0998 3.915728 +209.0952 23.799235 +222.103 11.755189 +223.1109 6.680383 +224.1187 79.430892 + +# SampleName = Phosmet +# InChI = InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 +# InChIKey = LMNZTLDVJIUSHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012493999975049519 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.0018 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000000000000000000100000101000001010100110011001100111001101010100001000110101100100000111010011010111001111111111111000000000000000000000000000 +77.0383 0.127796 +105.0335 0.15298 +133.0283 0.549337 +142.9931 0.165183 +160.0393 100 +178.05 0.540872 + +# SampleName = Procymidone +# InChI = InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +# InChIKey = QXJKBPAVAHBARF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040048000016668084 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.024 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000000000010001000000001000000010101010010001010000101010010100111000110000100000111110000011100111000111011111111000000000000000000000000000 +67.0543 0.160911 +95.049 0.291955 +113.0597 0.300341 +228.0343 0.209549 +256.029 8.434788 +284.0239 100 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 134 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +51.0229 0.110223 +53.0023 0.112145 +53.0386 0.182903 +55.0179 0.212653 +55.0543 0.204944 +57.0699 0.240041 +65.0386 0.695973 +67.0542 7.751801 +69.0699 1.318387 +71.0491 1.041807 +74.0965 0.158816 +77.0386 0.814677 +79.0542 9.95903 +81.0335 0.985861 +81.0699 9.480013 +83.0492 0.806801 +83.0855 0.664364 +85.0648 0.346106 +91.0542 12.787274 +93.0699 9.704344 +95.0491 5.515701 +95.0855 6.054529 +97.0648 1.393408 +97.1012 0.188669 +99.0806 0.18282 +103.0542 3.021049 +105.0448 1.04304 +105.0699 15.156765 +107.0491 100 +109.0648 2.175683 +109.1012 10.876451 +111.0806 1.244996 +115.0542 1.976401 +116.0623 0.322123 +117.0699 7.63621 +118.0779 0.132702 +119.0492 0.700903 +119.0855 4.931643 +121.0648 10.151606 +121.1011 1.392405 +123.044 0.1547 +123.0805 1.600838 +128.062 1.208833 +129.0698 4.9719 +130.0778 1.1729 +131.0493 1.820614 +131.0856 9.570285 +132.0571 0.286399 +133.0648 20.356443 +133.1012 3.309036 +134.0683 0.768215 +135.0805 1.471145 +135.1169 1.081898 +137.0961 5.376753 +141.07 1.444675 +142.0778 0.960081 +143.0857 3.151328 +144.057 2.501713 +144.0935 1.890266 +145.0649 5.598744 +145.1012 2.413259 +146.0679 0.291872 +146.073 0.265528 +147.0805 5.468006 +147.1168 0.78568 +149.0599 0.160299 +149.0963 0.536551 +149.1325 0.725827 +153.07 0.903653 +154.078 0.225772 +155.0857 0.874907 +156.0934 0.529636 +157.0649 8.791164 +157.1013 2.482576 +158.0682 0.699503 +158.073 0.607812 +159.0805 15.362419 +159.1168 3.646535 +160.0884 0.740388 +161.1322 0.192952 +163.0755 0.232813 +163.112 0.266489 +165.0698 1.213158 +166.0778 0.326322 +167.0856 0.907435 +169.0646 0.57169 +169.0762 0.597742 +169.101 0.574114 +170.0728 0.242109 +171.0805 2.923466 +171.1167 1.790635 +172.0836 0.485138 +172.1247 0.758166 +173.0963 2.057814 +173.1328 0.242694 +177.1276 0.174672 +178.0775 0.263648 +179.0858 1.319411 +181.065 0.789733 +181.1012 0.774566 +182.0727 0.975081 +183.0807 2.443175 +184.0888 0.208182 +185.0968 2.117522 +186.0994 0.171434 +187.1118 0.30729 +189.1276 1.102643 +191.0859 0.394595 +193.1012 0.213467 +194.0726 0.941362 +195.0805 1.515455 +196.088 0.99967 +197.0961 2.558516 +198.1037 0.263753 +199.1119 0.915373 +207.0808 0.186183 +208.089 1.034391 +209.0962 2.576086 +210.1035 0.290138 +211.1114 1.200728 +213.1275 2.155711 +214.1308 4.656233 +215.1068 0.235006 +221.0961 0.179247 +222.1046 0.241963 +223.1119 1.565594 +224.1199 0.174798 +225.0428 1.213659 +225.1278 0.562248 +235.112 0.341218 +236.1199 0.325131 +237.1271 0.292207 +251.1435 0.218168 +264.1516 0.179644 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0976 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 5.798676 +83.014 0.764469 +93.0346 0.300262 +117.0347 2.7813 +133.066 0.851934 +135.0452 0.232484 +157.0662 0.477104 +161.0244 100 +187.0765 0.304043 +206.074 0.122499 +221.061 0.125878 +221.0973 0.378266 +223.0765 3.541802 +247.0766 0.243466 +250.0636 61.751391 +261.0918 0.124951 +263.1078 0.933036 +282.0541 0.218878 +289.0871 0.901604 +307.0977 70.299502 + +# SampleName = Methidathion +# InChI = InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 +# InChIKey = MEBQXILRKZHVCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0324619999787501 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.9691 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000110000001000000000010000100000000000000100000101001011010000110001111100101000101011100001011110101100100000011011110010111001111111110011000000000000000000000000000 +56.0132 0.417516 +58.0288 100 +71.024 57.995517 +78.9943 0.226197 +85.0396 88.122046 +103.0503 10.694335 +117.0657 0.239072 +145.0069 1.19106 + +# SampleName = Iprodione +# InChI = InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) +# InChIKey = ONUFESLQCSAYKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02736400006142503 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.0407 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000010000000000011011110010101011010011100100100110011100001011110001100001111111100111010111001111111111111000000000000000000000000000 +56.013 0.971012 +74.0236 0.160341 +98.9841 2.992555 +161.9872 2.587163 +166.0292 1.01826 +167.0131 0.116789 +171.9714 1.144616 +173.9872 1.243466 +174.992 0.150408 +187.9663 2.347577 +199.9663 0.102407 +201.982 0.431511 +216.993 4.881958 +226.9775 0.241417 +244.9879 100 +262.9985 0.427003 +287.9937 4.183977 +330.0402 0.16757 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272399993647923 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.0823 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +142.0661 11.134652 +143.0498 0.170806 +168.0454 1.897427 +218.0974 0.264823 +228.0818 1.756358 +246.0923 100 +290.0825 0.11611 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01870400001280359 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.102 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +52.0184 0.164805 +53.0024 0.587904 +56.0132 2.702526 +57.0335 1.847235 +63.9853 0.126055 +65.026 0.206073 +67.0418 0.114986 +79.0293 0.192324 +84.0443 1.289587 +92.0371 0.533079 +93.0209 0.508487 +93.0448 0.229241 +95.0241 0.162574 +105.0449 0.542009 +105.0572 0.168938 +108.032 0.160786 +109.0159 0.227526 +109.0395 0.120639 +110.0473 0.129806 +117.0573 1.02323 +118.0524 0.1833 +120.0806 0.192431 +121.0395 0.162395 +123.0192 0.146598 +131.0605 0.202229 +131.0725 0.15287 +132.0318 1.454142 +132.0808 0.499808 +133.0397 0.587081 +133.0524 0.669514 +134.0476 0.858503 +135.0189 0.283865 +135.0429 0.139957 +136.0267 0.28571 +143.0601 0.17028 +145.0397 3.289582 +148.0506 0.250446 +148.0756 0.489753 +149.0344 0.545423 +149.0584 0.187793 +150.0298 0.752505 +151.0377 0.147118 +152.0215 0.181586 +153.0297 0.489308 +159.0553 0.345703 +160.0632 0.137937 +161.0708 0.903084 +163.0503 0.34719 +165.0167 0.138789 +165.0294 0.261257 +167.0452 0.623142 +167.0563 0.279493 +171.0217 0.174258 +176.0817 0.177411 +177.0659 1.813977 +178.0247 0.720026 +178.0738 1.178776 +179.0327 0.496185 +180.0405 1.13572 +182.0199 0.49328 +184.0356 1.380191 +190.0614 0.183053 +194.9857 0.156649 +196.0353 1.074829 +197.0017 0.244574 +197.0253 0.168177 +198.0145 5.744742 +201.0204 1.088818 +206.0311 1.960765 +207.0643 0.576004 +213.0203 7.492932 +214.0156 0.190478 +217.0152 2.694076 +224.0666 4.457468 +225.0566 1.859957 +227.0228 0.136207 +227.9706 0.23948 +228.0075 4.073689 +230.0113 0.251614 +230.0228 0.247997 +231.0183 5.892579 +232.0023 1.77523 +240.0615 26.569746 +241.0516 3.969949 +241.9868 0.722114 +242.0106 2.797812 +243.0183 21.998469 +244.9975 2.187358 +245.9816 31.89812 +247.0132 36.949767 +255.0181 0.253375 +256.0387 2.691215 +259.0133 25.268816 +263.0081 35.807178 +269.034 1.640754 +270.0418 3.080186 +271.0496 3.703782 +277.0242 0.494184 +287.0446 11.904994 +288.0285 100 +301.0602 12.82849 +305.055 22.626284 +313.0963 2.863913 +347.1019 8.530276 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019276000045920227 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0968 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +65.0385 2.844474 +93.0334 1.689835 +95.0492 0.214298 +103.0542 0.599082 +105.0334 0.9644 +111.044 1.273128 +115.0541 0.2976 +117.0698 2.677094 +121.0283 14.706105 +121.0395 2.036432 +127.0541 1.168342 +128.0622 0.211915 +130.0287 2.019419 +143.073 3.601277 +144.0807 81.18585 +145.0647 8.928825 +149.0233 100 +155.0603 5.297571 +167.0338 0.770396 +196.0391 0.140197 +201.0693 0.21058 +219.0807 0.355423 +227.0728 0.803552 +228.0807 1.293675 +246.0913 1.769971 +256.0756 37.628388 +274.0861 2.929351 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019276000045920227 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0968 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +127.0538 0.31389 +143.0727 0.187095 +144.0809 100 +149.0233 37.598982 +167.0337 0.291181 +256.0756 0.229552 +274.0861 11.050319 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272399993647923 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.0823 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +93.0349 0.445301 +115.0553 0.517822 +140.0508 2.611549 +142.0661 100 +143.0501 11.647864 +168.0454 20.945248 +216.0818 4.615899 +227.0741 0.679324 +244.0771 1.62855 +246.0924 1.439517 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272399993647923 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.0823 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +115.0554 0.373389 +140.0505 0.573745 +142.0661 100 +143.0501 9.912123 +168.0454 30.680436 +216.0819 3.109133 +218.0973 1.500279 +227.0739 3.057838 +228.0815 2.451758 +244.0768 2.150188 +246.0923 11.199524 + +# SampleName = Benthiavalicarb-isopropyl +# InChI = InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 +# InChIKey = USRKFGIXLGKMKU-ABAIWWIYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03515199995263174 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.145 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000010000000000001000001000010000000000000000011000000010001101010001100010011000010001110010100001011101011000010010010101101010011010001111111111000000000000000000000000000 +57.9756 3.617808 +83.0502 2.217386 +97.0043 7.795907 +125.0356 0.182941 +126.056 0.108251 +139.0513 0.190969 +141.0054 2.050625 +141.0669 0.3099 +142.013 2.126265 +151.9974 100 +166.0128 0.129356 +167.0825 0.108026 +167.9922 0.401571 +180.0288 6.606803 +193.024 4.464698 +208.0599 0.469339 +221.019 0.450267 +234.0757 1.235963 +262.0584 0.11161 +277.0325 1.581675 +277.0814 5.551611 +320.0873 1.41536 + +# SampleName = Nitrofen +# InChI = InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H +# InChIKey = XITQUSLLOSKDTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02555599996867386 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.9876 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000000001000000100000001100010000010000010010111100100111100000011110101010001111011111000000000000000000000000000 +59.0492 0.400026 +73.0284 1.754861 +98.9842 0.815064 +139.0538 0.413842 +149.0152 0.735388 +168.0573 1.82492 +173.0155 1.400132 +174.0231 0.229384 +182.9763 0.88568 +184.0521 1.413655 +202.0179 21.200127 +203.0259 3.012805 +208.992 21.823825 +236.9872 0.39365 +237.9945 1.178666 +253.9903 0.205845 +264.9931 19.355973 +266.9849 100 +283.9867 1.268066 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01697199996897325 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1415 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +84.0806 0.136116 +86.0964 0.180449 +98.0965 0.283368 +106.065 0.21509 +125.015 9.907491 +210.1043 0.747839 +218.0731 4.493429 +261.0787 0.818624 +329.1413 100 + +# SampleName = Meclozine +# InChI = InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3 +# InChIKey = OCJYIGYOJCODJL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047456000004331145 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.1936 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000000000010100100011001100000101110010011000010011000101101101001011010111101000000000000000000000000000 +65.0388 0.154601 +105.0703 1.22294 +115.0544 0.311732 +121.0287 0.163993 +139.0544 0.30765 +163.0549 0.260093 +164.0627 0.910971 +165.0706 100 +166.0782 80.090561 +183.0812 1.108047 +193.0767 0.565362 +199.0315 1.884395 +201.0474 2.512454 + +# SampleName = Amiodarone +# InChI = InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +# InChIKey = IYIKLHRQXLHMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034211999945910065 +# MSLevel = MS2 +# IonizedPrecursorMass = 646.031 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000001000000000000000000000000010111010000011000110001011101111110100010011101001010011001011111111011111111111111000000000000000000000000000 +58.0652 100 +70.065 0.130933 +72.0808 20.851185 +73.0886 1.513536 +74.0964 0.662896 +86.0964 24.184829 +100.1121 18.909406 +131.0493 0.682844 +159.0441 2.966493 +171.044 0.149564 +201.0911 4.459404 +205.065 0.220478 +221.0597 1.041081 +231.081 0.188206 +232.0527 0.164552 +233.0602 0.660934 +234.0683 0.642137 +235.0757 0.494883 +247.0757 0.553673 +248.0831 0.945005 +249.0546 0.530412 +249.0912 0.557695 +250.0622 0.103644 +259.0764 0.239568 +261.0552 0.157031 +263.07 0.149482 +263.1072 0.459577 +272.9408 0.247982 +275.0702 1.391431 +276.0782 3.453877 +277.0862 0.885649 +290.0934 0.882163 +333.95 0.161162 +346.9577 0.618006 +347.9654 0.577349 +358.9577 0.408456 +359.9651 0.163942 +372.8216 1.075431 +398.8377 0.35277 +460.854 0.430508 +476.0726 0.593532 +516.9162 0.593713 + +# SampleName = Fluoxastrobin +# InChI = InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +# InChIKey = UFEODZBUAFNAEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015119999829948938 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.0866 +# NumPeaks = 117 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000001000000010000011000011110000001010011110110001100010111110001111100111100101010011010111111001011011101111111000000000000000000000000000 +65.0387 0.601407 +69.9924 0.111759 +73.0285 0.451001 +78.0339 0.150506 +79.0545 0.160358 +81.0335 0.158663 +86.0238 0.138907 +90.0338 1.681002 +91.0541 1.05776 +93.0336 0.604709 +95.0491 0.86276 +104.0494 1.289696 +106.0288 1.319853 +108.0444 0.184539 +111.044 1.369794 +119.0366 1.031692 +120.0443 7.989046 +126.9946 0.206565 +129.0102 0.660555 +129.0445 0.192701 +130.0293 0.765869 +130.0401 0.490258 +131.0604 0.128067 +132.0293 0.185104 +132.0444 2.523126 +134.0238 0.578728 +134.06 1.925673 +136.0392 0.962972 +138.0105 8.676438 +139.0059 0.482914 +144.0318 0.806836 +144.0556 0.125974 +145.0396 8.185354 +147.0555 0.12574 +150.0348 1.108272 +154.0401 0.140948 +154.9898 0.118873 +160.0508 0.516349 +161.0346 1.175886 +162.0351 0.613054 +162.0418 0.216319 +163.0059 0.582651 +163.0504 0.625536 +164.0341 5.175682 +166.0055 0.433818 +168.001 0.332878 +170.0347 1.339024 +175.0304 1.074254 +176.038 2.775041 +178.0298 2.130554 +179.0006 4.459221 +183.012 0.955247 +183.996 1.631467 +188.0382 22.786718 +188.0571 1.778794 +190.0496 1.764156 +191.0251 0.69835 +195.0124 0.204871 +195.996 0.135605 +202.0065 0.215422 +202.041 0.252419 +203.025 0.234592 +204.0332 0.133264 +204.0555 0.151985 +204.0767 1.360768 +205.0408 2.64383 +205.0607 2.331226 +211.0069 0.938775 +211.9911 1.552363 +214.0064 1.527284 +214.0411 0.273464 +214.061 1.210207 +216.0566 0.151718 +218.0361 1.223085 +221.0357 0.4457 +223.0064 1.393182 +223.0257 0.155571 +223.9911 0.364698 +228.045 0.810726 +228.0555 0.13112 +229.028 0.321411 +230.0361 4.358555 +231.0199 4.021854 +232.0522 0.977241 +232.0622 0.164193 +240.0442 1.136435 +241.0514 0.894531 +242.0594 1.316834 +244.0522 0.454969 +246.0309 8.298255 +250.0181 0.239942 +255.0313 1.278182 +257.0469 1.79719 +262.0538 0.178045 +266.0126 2.936117 +267.033 1.245116 +274.0622 2.291567 +278.0722 0.17884 +300.0654 1.167469 +304.0519 0.469899 +304.0761 0.255637 +306.0671 7.596069 +308.023 1.201438 +313.0413 0.32317 +315.033 6.319938 +320.0223 0.551588 +331.0628 0.51394 +340.0285 5.144316 +342.0441 4.565857 +355.0391 1.274944 +367.0393 12.630708 +369.0543 1.008584 +383.0342 13.128046 +385.05 4.335326 +397.0497 1.106616 +427.0603 100 +459.0873 0.189722 + +# SampleName = Azobenzol +# InChI = InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+ +# InChIKey = GAUZCKBSTZFWCT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +53.0386 0.291493 +55.0542 1.957846 +57.0336 0.360747 +57.0699 3.533963 +59.0492 0.647643 +65.0387 0.324017 +67.0542 3.606347 +69.0699 100 +71.0491 7.884694 +71.0855 3.364251 +72.0444 0.407846 +73.0283 0.649746 +73.0648 0.334924 +77.0384 1.053924 +79.0543 1.952075 +81.0699 6.208804 +83.0491 1.922339 +83.0855 15.325301 +85.0648 5.474202 +87.044 0.332185 +89.0598 3.368702 +92.0494 21.970513 +93.0699 5.120644 +95.0491 4.361099 +95.0856 6.200881 +97.0648 5.771466 +99.044 1.75292 +99.0805 2.061531 +100.0757 4.210951 +101.0598 0.575601 +105.0335 4.311164 +105.0448 2.798187 +107.0856 8.28403 +109.0647 0.773044 +111.0441 13.957533 +113.0599 0.588611 +114.0663 0.563472 +115.0752 1.190769 +119.0855 0.586214 +121.0647 1.539778 +123.0805 2.635763 +125.0596 2.337129 +127.0754 0.435821 +129.0699 0.660017 +135.0805 1.781385 +139.0753 4.258979 +143.0853 0.626955 +163.0751 2.196078 +169.0882 0.386962 +182.0839 9.342306 +199.0864 14.773616 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01870400001280359 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.102 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +57.0336 0.169186 +231.0182 0.827941 +240.0616 0.164126 +241.0514 0.360409 +241.9866 0.148817 +243.0183 3.720386 +245.9818 0.554916 +247.0131 8.554168 +256.0385 0.212246 +259.0132 2.060961 +263.008 3.045242 +270.0418 0.185887 +271.0496 0.643503 +287.0444 5.91469 +288.0283 6.386548 +301.0603 1.44218 +305.0549 18.094806 +313.0966 0.555632 +347.1019 100 + +# SampleName = Dehydroepiandrosterone (DHEA) +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-USOAJAOKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2162 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +57.07 0.294961 +65.0386 1.397968 +67.0542 24.363128 +69.0699 8.916773 +71.0491 3.716734 +77.0384 1.04545 +79.0542 26.260458 +81.0699 70.527713 +83.0491 3.351135 +83.0855 6.618736 +85.0648 1.414807 +91.0542 41.219693 +93.0699 32.71565 +95.0493 2.098865 +95.0855 24.52205 +97.0648 20.177092 +99.0806 0.374384 +103.0542 1.05895 +105.0699 49.889025 +107.0855 22.208983 +109.0648 2.566136 +109.1012 8.560385 +111.0803 1.25293 +115.0541 2.685059 +116.0619 1.060696 +117.0698 23.103794 +119.0855 27.003911 +121.1011 13.886149 +123.0804 2.252968 +123.1169 0.639211 +125.0962 0.494023 +128.0621 3.552909 +129.0699 20.782829 +130.0778 3.439458 +131.0856 54.492591 +133.1012 68.199588 +135.1168 21.787775 +137.0963 2.011419 +141.0698 8.797005 +142.0778 8.526438 +143.0856 33.627698 +144.0934 3.196247 +145.1012 77.750744 +147.1168 33.590141 +149.0961 1.56112 +149.1323 1.828599 +151.1117 1.343995 +153.0695 0.44825 +154.0776 1.116914 +155.0855 23.887768 +156.0934 6.70209 +157.1012 83.565786 +158.109 1.675186 +159.1168 50.685977 +161.0962 2.30718 +161.1324 3.469134 +163.1117 2.855683 +167.0855 2.82089 +168.0932 4.249663 +169.1011 28.909951 +170.1092 2.534512 +171.1168 61.282087 +172.1247 1.936047 +173.1325 22.977604 +175.1116 2.169844 +175.1483 1.817341 +177.1274 0.416525 +181.1013 1.707587 +182.1091 11.021889 +183.1169 38.172697 +184.1247 3.957989 +185.1325 26.167266 +186.1403 0.399682 +187.1482 4.91629 +189.1273 0.532596 +189.1639 0.346781 +195.1167 2.492054 +196.1248 4.814749 +197.1324 65.415458 +198.1403 9.40798 +199.1483 3.512371 +201.1276 0.403223 +201.1636 1.445283 +203.1432 0.489628 +209.1328 3.46768 +210.1403 1.308164 +211.1481 24.310983 +212.1561 1.367172 +213.1638 100 +215.1429 1.337242 +223.1482 3.759908 +224.1562 3.176245 +225.1638 13.868349 +227.1796 1.17781 +229.1588 2.239199 +231.1739 2.035407 +238.1717 5.269587 +251.1787 0.291807 +253.1951 19.734611 +271.206 1.188043 + +# SampleName = Nitrofen +# InChI = InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H +# InChIKey = XITQUSLLOSKDTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02555599996867386 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.9876 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000000001000000100000001100010000010000010010111100100111100000011110101010001111011111000000000000000000000000000 +55.0544 0.50994 +59.0492 0.491971 +65.0387 1.428198 +67.0543 0.594814 +73.0285 1.541203 +79.0543 0.595468 +81.0335 1.116224 +91.0542 1.358241 +95.0492 2.331715 +98.9842 1.431775 +128.062 1.390385 +139.0542 57.577157 +149.0154 23.883481 +167.0493 1.728091 +168.0569 3.581966 +173.0153 33.480445 +174.0231 14.646206 +182.9763 29.818315 +184.0518 0.697133 +202.018 100 +208.992 25.314994 + +# SampleName = Fenamidone +# InChI = InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1 +# InChIKey = LMVPQMGRYSRMIW-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00916400000505746 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1165 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000010101001000001011111010000100011111100000000100010100001011110110100000101010000111100111100101010111111000000000000000000000000000 +65.0386 14.830923 +74.0058 1.518426 +74.9899 0.109167 +92.0494 100 +93.0572 0.231314 +95.0491 0.203773 +103.0542 16.01356 +104.0495 0.604933 +109.0759 0.531802 +110.0599 0.184909 +118.0524 0.282095 +119.0603 0.268445 +120.0807 7.004635 +124.0757 0.10035 +131.0492 0.185824 +133.0635 0.42342 +133.076 2.6922 +134.0712 10.127398 +138.0371 0.726116 +145.0761 0.288215 +146.0601 0.218995 +148.0756 0.271448 +150.0247 2.347372 +150.037 0.370351 +151.0575 0.424342 +158.0713 1.46175 +161.0709 1.448244 +162.0371 0.2231 +165.048 6.889972 +170.0962 0.926453 +179.0724 0.113045 +189.0482 0.190259 +193.0794 0.704293 +194.0964 2.525505 +195.0914 0.392529 +205.043 0.248609 +205.0795 0.125802 +206.0836 0.413506 +207.0677 0.272908 +211.1229 2.532766 +219.0919 0.591303 +220.0991 0.407767 +221.0742 1.373159 +221.0949 1.321122 +221.1072 0.532148 +222.0914 1.302229 +224.0942 0.188864 +236.1181 25.556605 +237.0479 0.531005 +239.118 0.108672 +252.0717 0.512692 +264.1132 0.476163 +267.0949 0.628175 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +55.0179 0.341128 +55.0543 0.217826 +57.07 0.27028 +59.0492 0.215332 +65.0385 0.195148 +67.0542 3.701073 +69.0699 1.494241 +71.049 1.472972 +74.0965 0.200693 +79.0542 3.656217 +81.0699 9.838363 +83.0492 1.074637 +83.0855 1.280112 +85.0648 1.28592 +91.0542 4.450775 +93.0699 8.927074 +95.049 1.373021 +95.0855 7.974273 +97.0649 2.065751 +97.1011 1.488579 +99.0806 0.405933 +103.0542 0.810283 +105.07 8.279229 +107.0492 100 +107.0855 6.284297 +109.0648 2.823844 +109.1012 12.06796 +111.0804 2.553212 +115.054 0.203803 +116.062 0.254203 +117.0698 4.338767 +119.0492 0.827503 +119.0855 5.860116 +121.0648 15.697569 +121.1011 3.445374 +123.044 0.328367 +123.0804 3.356776 +124.0882 0.347788 +125.092 0.256961 +127.0755 1.562919 +128.0619 0.224984 +129.0699 1.058677 +131.0493 1.025938 +131.0856 8.925988 +133.0648 28.218813 +133.1012 11.93307 +135.0804 3.406825 +135.1168 6.019444 +136.0884 0.327545 +137.0962 9.532527 +141.0702 0.329658 +143.0856 2.37681 +144.0934 1.160329 +145.0649 6.530696 +145.1012 5.187159 +146.0729 0.198229 +147.0805 9.793888 +147.1168 2.872484 +149.0597 2.125716 +149.0962 2.562629 +149.1326 3.814137 +151.1119 1.455018 +155.0854 0.220671 +157.0649 12.464799 +157.1012 1.696284 +159.0805 24.377656 +159.1168 31.715291 +160.0888 0.399069 +161.0969 3.104803 +161.1325 0.972398 +163.0754 0.790686 +163.1118 1.296335 +167.0859 0.265733 +169.0646 0.443602 +169.1011 0.388537 +171.0804 5.738691 +171.1168 4.828369 +172.1245 2.522731 +173.0965 4.53462 +173.1324 5.513032 +175.1119 1.00813 +175.1485 0.274475 +177.1273 3.169255 +179.0854 0.758357 +181.0645 0.461409 +183.0805 7.701881 +185.0962 7.62584 +185.1324 4.066815 +187.1119 3.200763 +189.1276 2.426917 +191.1429 1.308686 +193.1011 0.337813 +195.0805 2.508385 +197.0961 10.325999 +198.1044 0.339632 +199.1118 3.623008 +201.091 0.482884 +201.1273 0.790979 +203.1065 0.340395 +203.1431 1.13862 +209.0962 7.056676 +210.104 0.962365 +211.112 4.375878 +213.1275 7.130487 +214.1308 10.79134 +215.1066 2.997488 +222.1047 0.26632 +223.1118 8.870219 +225.1276 2.868671 +227.1432 2.782215 +229.1595 2.01626 +237.1275 5.123175 +239.143 3.335361 +240.1461 0.288616 +250.135 0.947638 +251.1432 5.138107 +251.1793 0.296889 +253.1589 1.559398 +261.1485 0.274622 +261.1634 0.260452 +264.1507 0.423389 +279.1745 19.653521 +297.185 17.063843 + +# SampleName = Mandipropamid +# InChI = InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) +# InChIKey = KWLVWJPJKJMCSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01186400004371535 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.131 +# NumPeaks = 152 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000001000001000000001001111010000100100010111110001110000011100000010001110011111001011011111111111000000000000000000000000000 +63.0229 0.242556 +65.0385 0.849201 +69.0335 0.137936 +77.0386 0.191042 +78.0464 0.736034 +79.0542 1.536271 +80.0495 0.179892 +89.0385 9.739749 +90.0463 2.364528 +91.0542 16.607804 +92.062 0.415852 +93.0699 1.507875 +94.0412 0.485007 +94.0651 1.613575 +95.0491 3.308013 +98.9996 4.019629 +102.0464 0.971378 +103.0542 4.740473 +104.0495 0.757857 +104.062 0.925913 +105.0335 0.421961 +105.0699 1.104185 +106.0652 0.930799 +107.0491 3.736764 +108.0808 0.161711 +109.0649 0.606836 +113.0152 0.184549 +115.0542 7.480077 +116.062 2.280008 +117.0573 1.557045 +117.0698 3.416477 +118.0412 0.777309 +118.065 5.601922 +118.0777 0.403348 +119.0492 2.334372 +119.073 0.220844 +120.0444 0.230938 +120.0568 0.750561 +120.0807 0.153287 +121.0648 5.437674 +122.0362 0.389896 +122.06 3.28239 +123.0439 1.015326 +125.0152 100 +127.0542 0.615064 +128.062 6.158634 +129.0699 1.663872 +130.0415 0.136502 +130.0651 1.430112 +130.0778 0.118508 +131.0492 5.289043 +131.0731 0.415409 +132.0441 0.167844 +132.0571 0.593432 +132.081 0.848579 +133.0522 1.235463 +133.0648 0.571169 +134.06 2.908057 +135.044 4.162531 +135.0679 0.714415 +136.0519 0.52587 +136.0757 2.359342 +137.0153 0.141501 +137.0596 1.132075 +138.0675 0.113981 +138.9945 0.657087 +139.0057 0.419652 +140.0261 1.303761 +141.0696 0.165041 +142.0657 0.132671 +143.073 0.546394 +144.057 1.363981 +144.0808 0.610732 +145.0648 2.770195 +146.06 3.104675 +146.0726 0.456667 +147.044 5.388798 +147.0679 0.421572 +148.0519 2.136911 +148.0757 1.908375 +149.0152 0.790403 +149.0598 1.121481 +150.055 2.286674 +150.0676 0.684202 +151.0755 0.619726 +152.0022 0.121693 +152.0262 2.381908 +152.062 0.396292 +153.0698 0.381443 +154.0647 0.118601 +155.0604 1.106381 +157.0649 0.940498 +158.0601 0.19405 +159.0439 0.162535 +159.0679 0.107609 +160.0756 0.753867 +161.0598 0.447236 +162.0546 0.220244 +163.0626 0.223536 +164.0705 1.862956 +165.07 3.90065 +166.0777 1.458319 +167.0855 0.484967 +170.0602 0.210991 +172.0756 0.205789 +175.0307 0.146355 +176.0704 1.540587 +177.0701 0.5203 +177.0779 0.184888 +178.0777 3.253866 +179.0855 1.846493 +180.0214 0.104863 +181.0649 0.563637 +182.0728 0.686057 +184.0755 0.128389 +189.0701 1.204889 +190.0779 1.014007 +191.0854 2.048647 +192.0934 0.492321 +193.0883 0.182396 +194.0726 2.062129 +195.0803 0.198137 +196.0879 0.139953 +199.0308 0.594793 +201.0465 0.568867 +202.0776 1.853981 +203.0855 1.914077 +204.0934 0.629694 +205.0647 0.138455 +205.1017 0.494627 +206.0727 0.246003 +208.0881 1.337044 +212.039 0.548095 +213.0466 0.561515 +215.0857 1.880586 +216.0936 0.143881 +217.0888 0.462275 +217.1015 0.113138 +218.0729 0.221466 +218.0968 0.154177 +221.0952 0.111459 +225.0467 0.447276 +225.0911 0.175457 +226.0542 0.173456 +228.0335 0.21793 +229.042 0.614274 +231.0805 0.509708 +234.0916 0.539015 +235.0993 0.530919 +241.0419 0.4572 +255.0574 0.233848 +263.0946 0.154523 + +# SampleName = Meclozine +# InChI = InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3 +# InChIKey = OCJYIGYOJCODJL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047456000004331145 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.1936 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000000000010100100011001100000101110010011000010011000101101101001011010111101000000000000000000000000000 +105.0703 1.292739 +165.0706 12.448253 +166.0783 41.185022 +183.0813 3.684463 +189.1396 0.502408 +193.0768 1.899097 +199.0318 0.46311 +201.0472 100 + +# SampleName = Nitrofen +# InChI = InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H +# InChIKey = XITQUSLLOSKDTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02555599996867386 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.9876 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000000001000000100000001100010000010000010010111100100111100000011110101010001111011111000000000000000000000000000 +55.0542 0.233102 +59.0492 1.021074 +65.0386 0.348421 +67.0543 0.916305 +71.0491 0.239719 +73.0284 1.563961 +79.0544 0.337576 +81.0335 0.426281 +91.0542 0.475026 +95.0491 2.063874 +98.9842 1.272152 +128.0618 0.354266 +139.0542 13.134454 +149.0153 10.497439 +167.0493 0.542887 +168.0569 3.978387 +173.0153 19.888849 +174.0231 12.419084 +175.0311 0.430839 +182.9763 17.225734 +184.0519 1.276967 +202.0179 100 +203.0259 0.333386 +208.992 60.939987 +264.9931 4.428306 +266.9848 4.731584 + +# SampleName = Fluoxastrobin +# InChI = InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +# InChIKey = UFEODZBUAFNAEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015119999829948938 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.0866 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000001000000010000011000011110000001010011110110001100010111110001111100111100101010011010111111001011011101111111000000000000000000000000000 +188.038 0.350504 +231.0197 0.125381 +246.0309 0.109213 +383.0341 1.239487 +427.0602 100 +459.0865 86.613141 + +# SampleName = Fenamidone +# InChI = InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1 +# InChIKey = LMVPQMGRYSRMIW-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00916400000505746 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1165 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000100000000010101001000001011111010000100011111100000000100010100001011110110100000101010000111100111100101010111111000000000000000000000000000 +53.0023 0.389584 +63.0227 0.158689 +64.0305 0.150194 +65.0386 100 +74.0059 2.034369 +74.9899 0.511628 +77.0385 0.404117 +79.0542 0.313739 +85.9695 1.227582 +91.0415 0.1382 +91.0542 0.184284 +92.0494 69.455171 +93.0571 1.228252 +95.0491 3.251724 +102.0464 0.334826 +103.0542 18.522131 +104.0495 1.948211 +105.0448 0.746968 +106.0526 0.458472 +107.0604 0.429102 +109.0762 0.124024 +110.06 0.160061 +116.0494 0.468843 +118.0525 0.821064 +118.0649 0.121732 +119.0604 0.17578 +120.0807 6.131611 +121.0106 0.373489 +123.0137 0.838406 +128.0495 0.166066 +130.0653 0.300111 +131.0606 0.463206 +133.0633 0.739787 +133.076 1.525498 +134.0713 12.185385 +138.037 0.1379 +146.0602 0.106452 +150.0247 6.477352 +158.0713 0.858041 +162.0372 0.140381 +165.048 0.605004 +167.073 0.137674 +179.0731 0.538714 +180.0811 0.118657 +192.0805 0.113341 +193.0889 0.625011 +194.0963 0.760439 +195.0921 0.381027 +205.0766 0.46304 +206.0836 0.668683 +207.0684 0.339718 +219.0918 0.893119 +220.0868 0.941319 +221.0948 0.29061 +236.1188 0.510439 +237.0485 0.402889 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0732 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +65.0386 1.005938 +68.9971 1.170259 +69.0335 0.109882 +91.0542 2.40925 +93.0336 0.768293 +95.0492 8.790857 +105.0335 0.165704 +105.0448 0.700126 +111.0441 0.643183 +119.0491 0.850042 +121.0284 25.601687 +125.0152 1.037435 +128.0622 1.415488 +129.0332 0.145046 +137.0154 1.277067 +138.9945 0.827839 +139.0391 1.412869 +145.0288 0.180189 +145.0649 0.983716 +146.0726 0.432276 +153.07 8.347897 +154.0777 2.259182 +155.0604 0.419279 +163.039 100 +165.0102 7.225467 +165.0697 0.432405 +166.0782 0.765498 +173.0231 0.447581 +175.0389 0.217049 +177.0702 0.138174 +178.0778 2.020444 +181.0416 6.503927 +181.0647 1.786956 +182.0727 5.971768 +189.0466 12.702198 +189.0548 3.676857 +191.034 19.239788 +193.0651 0.21547 +194.0725 1.314371 +199.0309 0.114025 +201.0465 0.997613 +205.0414 0.155837 +205.0648 0.896337 +206.0727 0.379002 +209.0001 1.648163 +213.0466 0.351997 +217.0417 33.026879 +221.0601 1.554612 +222.0678 0.481309 +229.0416 0.494754 +239.0259 0.909004 +241.0419 0.214432 +249.0548 30.986482 +250.0625 2.854421 +257.0365 9.567218 +267.0211 1.825881 +283.0153 0.158398 +285.0315 60.943868 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0586 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +57.0345 1.325727 +83.0138 0.43236 +93.0345 0.11409 +117.0347 2.92466 +161.0244 100 +164.0036 0.119254 +167.0269 1.295939 +191.0272 0.321661 +221.0375 0.269837 +255.022 0.110908 +255.0582 0.410897 +257.0376 3.187986 +281.0376 0.114747 +282.0453 0.208871 +284.0245 81.141442 +295.0531 0.124538 +297.069 0.544687 +323.0481 0.873818 +341.0585 61.260455 + +# SampleName = Dehydroepiandrosterone (DHEA) +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-USOAJAOKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2162 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +53.0384 0.129323 +65.0385 0.131222 +67.0542 7.134524 +69.0698 3.742935 +71.0491 2.225153 +71.0855 0.126341 +77.0383 0.252032 +79.0542 6.528106 +81.0699 29.042978 +83.0491 1.847545 +83.0855 3.744624 +85.0647 0.989279 +91.0542 9.643653 +93.0698 10.787518 +95.0491 0.738039 +95.0855 10.042163 +97.0648 10.574571 +99.0804 0.607399 +103.0543 0.112117 +105.0699 14.708306 +107.0855 11.638186 +109.0648 1.156888 +109.1012 4.464108 +111.0804 0.801507 +115.054 0.653675 +117.0698 7.332037 +119.0855 11.4361 +121.0648 0.595196 +121.1011 8.341409 +123.0803 1.538136 +123.1166 0.978615 +125.0957 0.282749 +128.062 1.066056 +129.0699 4.83133 +130.0777 0.287376 +131.0855 20.266402 +133.1011 36.381658 +135.1168 14.914093 +137.096 1.348668 +139.1117 0.174025 +141.0699 3.211198 +142.0777 1.298353 +143.0856 11.654456 +144.0937 0.271621 +145.1012 35.339821 +147.1168 16.896622 +149.096 1.139098 +149.1326 1.524635 +151.1117 1.867985 +155.0855 7.716412 +156.0936 1.165719 +157.1012 36.982169 +158.109 0.221382 +159.1168 31.222643 +161.0961 1.514187 +161.1325 2.654635 +163.1116 3.98153 +167.0854 0.214705 +168.0936 0.909605 +169.1011 10.340845 +170.1092 0.299097 +171.1167 31.567494 +172.1241 0.134906 +173.1324 14.438931 +175.1117 2.187882 +175.1481 1.981097 +177.1273 0.89123 +181.1015 0.354822 +182.1092 2.957088 +183.1169 17.900838 +184.1243 1.240833 +185.1325 14.435805 +186.1401 0.751178 +187.1482 2.894902 +189.1277 0.873376 +189.1635 1.273056 +191.1434 0.215209 +195.1165 0.63282 +196.1246 1.490479 +197.1324 49.12747 +198.1402 3.074651 +199.1481 2.388961 +201.1272 0.247618 +201.1637 2.827149 +203.143 0.54021 +209.1324 0.851967 +210.1403 0.260594 +211.1481 18.979473 +212.1563 0.86512 +213.1637 100 +215.1431 1.589765 +223.1483 0.870193 +224.1561 1.973523 +225.1637 12.884844 +227.1792 1.343126 +229.1587 2.973231 +229.195 0.195152 +231.1743 6.836745 +237.1629 0.144073 +238.1715 2.945707 +251.1789 0.193695 +253.195 34.388487 +271.2056 5.912903 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01870400001280359 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.102 +# NumPeaks = 186 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +52.0182 2.924498 +53.0023 4.243533 +53.9976 0.435495 +54.0339 1.272201 +55.0179 0.411815 +55.0292 0.324127 +56.0132 9.855787 +56.0496 0.503999 +57.0335 2.351143 +59.0492 0.687879 +63.9852 4.061264 +64.0182 2.181541 +65.026 2.519548 +65.0386 0.468985 +66.0212 1.23925 +66.0337 0.320473 +67.0052 0.382891 +67.0291 0.361821 +67.0417 1.591046 +67.9893 0.582271 +68.013 2.343617 +68.9971 0.726117 +69.0083 0.665401 +76.0182 0.54133 +77.0134 0.70919 +77.026 1.73034 +78.0213 1.281375 +78.0338 14.059753 +79.0291 5.260257 +79.0416 1.214459 +79.0543 1.416883 +79.9802 0.356218 +80.0132 4.774699 +80.0369 0.645683 +80.0495 2.085398 +81.0208 0.660706 +81.0573 0.38158 +82.0288 1.219281 +84.0444 0.648004 +90.0213 0.621192 +90.0339 0.425988 +91.0291 1.542631 +91.0417 0.424389 +91.0542 2.980716 +92.013 1.669576 +92.0369 5.274876 +92.0495 0.685497 +93.0209 2.563043 +93.0447 3.163405 +93.07 0.761038 +94.0161 0.676654 +94.0287 1.556067 +94.0525 0.504692 +95.024 1.851717 +95.0366 0.488601 +96.008 0.567804 +96.0444 0.756689 +103.0291 0.427181 +103.0543 1.915116 +104.0495 3.702521 +105.0085 0.524869 +105.0209 0.676756 +105.0448 6.942209 +105.0573 1.844344 +105.0699 0.72098 +106.0161 0.435723 +106.0525 1.517582 +106.0653 0.684199 +107.0239 1.223032 +108.0082 1.487025 +108.0319 0.721756 +108.0445 0.555626 +109.0158 0.51753 +109.0397 0.450118 +110.0236 0.463902 +110.0474 0.350844 +115.0542 1.194596 +116.0495 3.715985 +117.0446 1.75448 +117.0572 20.030724 +118.0162 0.506 +118.0399 1.338576 +118.0524 2.212761 +118.0651 2.834408 +119.024 9.072787 +120.0319 0.435098 +120.0555 1.782474 +120.0807 4.781545 +121.0396 5.280109 +121.0634 1.446292 +122.0231 0.404296 +122.0474 0.749138 +123.0189 1.651018 +124.0267 1.143553 +130.0652 1.887086 +131.0242 0.336884 +131.0605 4.384429 +131.0731 1.782172 +132.0318 4.424236 +132.0682 1.31482 +132.0809 12.612514 +133.0397 23.62876 +134.0348 0.671518 +134.0475 2.313893 +134.0599 0.597852 +135.0189 2.51833 +135.0426 2.195485 +135.0553 1.447931 +136.0268 3.490687 +136.0756 1.316646 +137.0345 1.675225 +143.0605 1.898501 +144.0685 0.612896 +145.0397 14.397312 +145.0761 5.967838 +146.0473 0.856381 +148.0142 4.086934 +148.0268 0.57227 +148.0504 3.666175 +148.0756 3.557915 +149.022 0.646695 +149.0347 9.459748 +149.0584 0.619286 +150.0299 0.423964 +150.0424 1.276035 +151.0138 0.396093 +151.0378 0.536999 +151.0501 1.385007 +152.0217 4.073302 +159.0554 1.400714 +160.0631 0.409555 +161.046 0.387751 +161.071 7.001572 +163.0504 1.598759 +165.0169 1.79339 +166.0247 1.261427 +167.045 2.081818 +170.0145 7.788673 +171.0223 7.756464 +177.0659 4.410971 +178.0248 2.854451 +178.0734 0.665995 +179.0328 2.133506 +182.0197 4.682577 +184.0355 0.490877 +185.025 0.369027 +190.0607 0.434422 +194.9859 1.925614 +197.0013 0.493103 +197.0254 8.736372 +198.0146 100 +200.0126 1.78532 +200.0302 1.508909 +201.0205 1.77324 +206.0309 0.378679 +211.0228 1.233395 +212.0127 6.772689 +213.0203 16.979776 +217.0154 4.118926 +223.0414 1.774668 +224.0489 2.480646 +225.0568 4.469649 +227.9707 1.494287 +227.9949 2.938188 +228.0076 13.239713 +230.0121 0.371789 +230.0231 1.775379 +232.0027 3.299057 +238.0286 0.690313 +240.0435 3.691682 +240.0615 9.966267 +241.0519 0.657599 +241.9868 0.692169 +242.0107 3.02819 +243.0184 14.316545 +244.9973 2.41328 +245.9818 17.401478 +246.0051 6.119261 +247.0135 1.445004 +255.0189 1.152251 +256.0389 0.529186 +259.0134 12.99681 +263.0083 2.230072 +269.0342 4.614778 +271.0498 4.302924 +288.0289 0.421695 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01870400001280359 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.102 +# NumPeaks = 178 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +52.0183 2.590837 +53.0023 4.0742 +53.9975 0.560738 +55.0178 0.337418 +56.0132 12.233407 +57.0335 2.98709 +59.0491 0.486376 +63.9851 3.394595 +64.0182 0.607614 +65.0259 1.665243 +66.0213 0.440112 +66.0337 0.319589 +67.0416 1.300686 +67.9893 0.311534 +68.0131 1.905423 +68.0495 0.306764 +69.0083 0.536406 +69.0208 0.264538 +70.0288 0.320378 +76.0179 0.301969 +77.0134 0.481856 +77.0259 0.388269 +78.0212 0.554769 +78.0337 5.030479 +79.0291 2.123487 +79.0416 1.270305 +79.0542 0.378944 +80.0131 1.661727 +80.0369 0.707242 +80.0494 1.519867 +81.0209 0.400792 +82.0286 0.709843 +84.0444 2.137408 +90.0212 0.336485 +91.0289 0.621914 +91.0542 1.68178 +92.013 1.463383 +92.0369 5.691855 +92.0494 0.671818 +93.0209 2.981468 +93.0447 2.44115 +93.0572 0.442811 +93.0698 0.30139 +94.0162 0.502769 +94.0287 1.506487 +94.0525 1.030102 +95.024 2.254434 +95.0365 0.47706 +103.0543 0.520574 +104.0495 2.329945 +105.0208 0.446213 +105.0448 4.704716 +105.0572 0.739331 +105.07 0.327514 +106.0289 0.471629 +106.0527 0.524149 +106.065 0.537773 +107.0239 1.383106 +107.0602 0.432103 +108.0076 0.41827 +108.0317 0.637165 +109.0163 0.438636 +109.0391 0.33788 +115.0537 0.418662 +116.0491 0.926953 +117.0572 11.968757 +118.016 0.66454 +118.0398 0.443438 +118.0525 1.498412 +118.0651 1.624296 +119.0241 3.62146 +120.0318 0.353594 +120.0555 0.612379 +120.0808 3.553842 +121.0396 2.830824 +121.0634 0.465798 +122.0476 0.514673 +123.0187 0.650117 +124.0267 0.324724 +130.0653 0.730974 +131.0604 3.470436 +131.0729 0.701488 +132.0319 7.15641 +132.0808 10.104394 +133.0396 10.898053 +133.0522 1.834714 +134.035 0.444232 +134.0474 2.415107 +134.0601 0.358722 +135.0189 2.16959 +135.0427 2.131021 +135.0553 1.267403 +136.0268 2.975847 +136.076 0.521401 +137.0345 1.715726 +143.0604 1.21244 +145.0397 21.331281 +145.0761 3.175467 +146.0477 0.436766 +146.0597 0.314322 +148.014 2.411377 +148.0269 0.654274 +148.0506 3.39906 +148.0758 6.500066 +149.0221 0.726293 +149.0346 5.307413 +149.0584 0.333212 +150.0299 1.776745 +150.0422 0.59086 +151.0503 1.180132 +152.0217 1.586202 +153.0297 0.396598 +159.0556 2.221777 +160.0631 1.195753 +161.071 6.693047 +163.0503 1.354788 +165.0167 1.779667 +165.0291 0.522063 +167.0452 2.593983 +167.0561 0.578166 +170.0145 4.531572 +171.0221 4.934901 +176.0819 0.607459 +177.0659 6.687787 +178.0245 2.827824 +178.0733 3.110984 +179.0326 2.714721 +180.0403 1.237121 +182.0197 5.581791 +184.0352 1.571783 +185.0253 0.535882 +190.061 0.461041 +194.9861 1.638886 +196.0356 1.2283 +197.0015 0.570576 +197.0253 5.208771 +198.0145 100 +200.0125 1.237537 +200.0302 2.276854 +201.0202 3.136698 +206.0309 2.139211 +211.0226 0.406001 +212.0123 3.232554 +213.0203 20.574163 +214.0153 0.577157 +217.0153 10.444815 +223.0409 0.855284 +224.0489 1.974265 +224.0664 2.356462 +225.0565 5.021559 +227.0235 0.437088 +227.9714 2.148228 +227.9949 1.539977 +228.0073 15.798115 +230.0109 1.131205 +230.0231 2.237014 +231.018 2.430593 +232.0023 7.366933 +240.0441 2.928326 +240.0615 44.882267 +241.0513 3.362897 +241.9868 0.723819 +242.0106 4.86169 +243.0183 28.414675 +244.9977 8.606129 +245.9816 53.177526 +246.0041 6.343263 +247.0132 10.047638 +255.0182 1.21465 +256.039 2.311301 +259.0132 29.943487 +263.0083 10.816745 +269.0341 6.318116 +270.042 1.534982 +271.0495 9.796904 +287.0441 0.553192 +288.0285 13.791808 +301.0604 5.550693 + +# SampleName = Fluoxastrobin +# InChI = InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +# InChIKey = UFEODZBUAFNAEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015119999829948938 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.0866 +# NumPeaks = 188 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000001000000010000011000011110000001010011110110001100010111110001111100111100101010011010111111001011011101111111000000000000000000000000000 +64.018 0.203339 +65.0385 4.961533 +69.9923 1.678663 +73.0196 0.278465 +75.0229 2.432598 +77.0385 0.45001 +78.0337 2.285839 +79.0178 0.361264 +79.0417 1.130257 +79.0542 0.874291 +80.0495 0.844942 +81.0335 1.560632 +86.0237 0.242504 +86.9877 1.165771 +86.9995 1.101552 +89.0385 0.315842 +90.0338 10.004462 +91.0416 0.853239 +91.0541 0.337513 +92.0257 1.463124 +92.0495 1.652662 +93.0334 2.907522 +94.0413 1.162132 +95.0491 5.094118 +96.0443 0.886449 +98.9995 1.643745 +102.0338 2.287488 +104.0495 2.743717 +105.0336 1.845385 +105.0448 1.73727 +106.0287 3.113543 +106.0525 0.802595 +107.0292 0.962627 +108.0443 0.476302 +110.9993 1.738804 +111.044 4.901006 +112.0074 0.560947 +113.0396 0.295177 +116.0368 0.48726 +116.0494 0.264501 +117.0447 0.954804 +117.0572 0.406499 +118.0285 0.355691 +118.0525 0.431304 +119.0364 1.82236 +120.0444 12.443647 +121.0321 0.766819 +121.0395 1.142559 +122.04 4.035506 +123.0352 1.013205 +128.0023 1.804962 +129.01 9.855213 +129.0447 7.985233 +130.0289 6.971111 +130.0399 10.822027 +131.0602 0.471925 +132.0245 0.571047 +132.0443 2.278823 +132.0557 0.286308 +133.032 1.466361 +133.0395 1.529362 +134.0237 0.334927 +134.0401 2.083339 +134.0473 0.273372 +134.0599 0.758006 +135.0241 0.234919 +137.0027 0.867814 +138.0105 36.451676 +138.9945 4.28031 +139.0057 14.272158 +140.9903 1.405274 +142.0401 1.310353 +143.0055 0.267447 +144.0318 1.816219 +144.0556 0.959972 +145.0397 14.421195 +146.0237 1.469585 +147.0354 1.035867 +147.0554 0.479449 +147.9949 0.313946 +149.0272 0.328583 +149.0509 0.283465 +150.0349 25.989773 +151.0058 2.217017 +151.0428 0.305469 +154.04 2.294708 +154.9894 0.397167 +157.0396 1.526476 +159.0356 1.768712 +160.0268 2.631367 +160.0431 2.371622 +160.0501 0.620552 +161.0273 1.424446 +161.0345 4.433262 +162.0351 1.79191 +162.0423 2.80613 +163.0055 2.411833 +163.043 0.670242 +163.0502 2.625853 +164.0341 9.819977 +165.0459 0.917337 +166.0055 0.960257 +168.001 8.09446 +168.0454 0.42568 +169.0398 0.385344 +170.0348 2.901338 +172.0503 0.202097 +174.0462 1.148497 +175.0302 5.398813 +176.0378 1.691644 +177.0459 0.308841 +178.0298 17.173612 +179.0007 4.239835 +179.0376 0.302455 +182.0351 0.915898 +183.0121 0.345533 +183.9958 1.627171 +185.0384 0.390975 +186.0461 0.444893 +187.0303 0.325903 +188.038 100 +189.0458 1.718096 +190.0302 0.260051 +190.0411 1.323674 +190.0495 0.397736 +191.0249 2.076575 +195.0121 0.339637 +195.0329 0.303911 +197.0631 0.361904 +198.0296 0.764555 +200.0485 0.266586 +202.0408 1.697208 +202.0523 0.250134 +203.0248 0.453288 +204.0329 0.31236 +205.0407 3.55467 +205.0608 2.075987 +213.0337 0.42492 +214.0067 2.021573 +214.0409 1.39325 +214.061 0.295573 +215.0253 0.337424 +215.0487 0.315676 +216.057 1.119934 +218.036 0.844729 +220.028 1.821688 +223.0068 0.428159 +223.0668 0.565065 +225.0586 2.136451 +228.044 1.017608 +229.0282 1.829173 +229.0518 0.452352 +230.0361 8.460689 +232.0522 0.401706 +232.063 0.461829 +239.0016 0.300824 +239.0373 0.351359 +239.9853 0.206364 +240.0441 1.354009 +241.0171 0.312331 +241.0522 1.484346 +244.0522 0.3131 +246.031 1.972734 +251.0617 1.062167 +257.047 0.340905 +262.0537 0.791345 +263.0607 0.304586 +266.0123 1.392498 +267.0335 0.30254 +274.0618 1.151337 +277.0647 1.155516 +278.0724 2.44844 +279.0565 2.395423 +280.0644 2.702738 +286.0609 0.33008 +298.0608 0.377012 +301.072 0.352899 +304.0524 1.222828 +306.0672 25.667538 +312.0342 0.270465 +313.0723 0.467083 +315.0335 1.403193 +318.0674 3.047118 +320.0223 0.389318 +331.0627 3.09197 +340.0284 3.521273 +342.0444 0.945349 +367.0398 1.07035 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01014399998666704 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.0709 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +53.0023 0.527148 +53.0387 6.095379 +55.0543 100 +67.0543 0.418134 +69.0699 20.080721 +79.0543 0.300719 +97.1012 71.452547 +106.0288 1.115142 +114.0106 2.695288 +114.9946 0.24891 +142.0056 9.184905 +143.0134 40.178781 +175.9663 0.242898 +177.9825 0.505596 +201.9824 0.257594 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0874 +# NumPeaks = 138 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +61.9706 0.756221 +63.9624 0.549491 +65.0145 1.091877 +65.9985 1.047965 +67.0302 0.139007 +73.0295 0.125193 +77.0146 0.316476 +77.9655 7.339706 +78.9733 0.599538 +79.9812 2.901794 +89.0146 0.346529 +90.0098 0.113537 +91.0302 0.5933 +92.0142 0.118931 +92.0255 0.108304 +93.0095 0.424023 +95.0251 0.154041 +96.0091 0.676018 +97.0409 0.118445 +105.0095 0.26491 +106.0173 0.763377 +107.0251 0.841231 +108.0329 1.392074 +109.017 0.114477 +109.0404 0.10987 +116.0256 1.596776 +117.0096 0.120071 +118.0412 0.685748 +119.0252 1.543374 +120.0204 0.162291 +120.0569 0.504497 +121.0282 0.154083 +121.0408 0.421868 +123.02 0.130773 +124.0277 0.131022 +129.0333 0.796486 +131.0488 0.494676 +131.0617 0.123056 +132.0203 0.143364 +132.033 0.124369 +132.0567 0.139018 +133.0282 0.574208 +134.036 1.709089 +135.0201 0.940385 +135.0438 0.960033 +136.0517 0.856463 +137.0355 0.452604 +144.0567 0.104691 +144.0695 0.140129 +145.0281 0.379884 +146.036 1.164737 +147.0439 4.519943 +147.0562 0.644366 +148.0279 0.616733 +148.0517 0.431049 +149.0357 0.557733 +150.0309 1.974691 +151.0387 0.469918 +152.0227 0.261914 +156.0566 0.226429 +157.0645 0.61761 +158.0723 0.596234 +159.0566 0.399335 +160.0515 0.945165 +160.0643 0.449554 +161.072 1.615748 +162.0309 0.437963 +163.0261 0.477173 +163.0879 0.125975 +164.0229 0.11614 +164.0467 0.392571 +165.0418 0.35576 +171.0677 0.295661 +172.0518 0.307975 +172.0758 0.531784 +173.0594 0.672457 +174.0672 5.253722 +175.0514 0.714223 +175.075 0.736524 +176.0338 0.425538 +176.0466 0.32367 +176.0592 0.109039 +176.0829 1.242325 +177.0418 0.10626 +177.0667 0.146808 +180.029 3.552403 +182.0209 3.541283 +186.0104 0.326133 +187.1241 0.403561 +189.0542 0.105084 +190.0625 0.457461 +191.0212 1.729162 +191.0701 1.861554 +192.029 0.750667 +192.9953 0.388526 +198.9819 0.26724 +200.9972 0.114074 +203.0575 2.571031 +204.0652 0.39273 +204.0775 0.12436 +208.0314 0.112467 +211.0058 0.614721 +212.0136 0.728774 +212.9971 0.117422 +220.0603 0.493268 +221.068 1.270322 +222.0344 0.87622 +222.0886 0.146119 +223.0421 0.312908 +224.0139 0.259371 +224.0499 0.28157 +225.0101 0.11063 +225.0216 0.251607 +226.9881 1.111251 +227.0007 0.355174 +228.0087 0.959398 +228.058 0.498476 +234.1248 6.100044 +238.0293 0.402353 +238.071 1.150313 +239.0373 0.125932 +240.0448 2.184189 +241.0038 3.333042 +244.0035 0.791244 +256.04 1.767185 +258.0554 0.812471 +268.0275 0.398747 +269.0351 0.942348 +272.0349 0.68199 +272.9936 0.185159 +281.1255 37.747198 +282.1099 0.441889 +283.0503 0.497093 +285.0303 0.262279 +286.0505 0.457315 +299.0455 2.971471 +309.0665 0.636648 +345.0875 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0494 2.442891 +93.0571 2.663826 +153.0701 0.202086 +169.0886 0.144952 +170.0965 100 + +# SampleName = Dehydroepiandrosterone (DHEA) +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-USOAJAOKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2162 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +51.0227 0.427875 +53.0386 0.18299 +57.0699 0.298922 +65.0385 5.055598 +67.0542 34.813907 +69.0698 6.473041 +71.0491 2.901133 +77.0385 1.436766 +78.0462 0.223659 +79.0542 57.153652 +81.0699 58.08462 +83.0491 1.939082 +83.0855 1.47303 +91.0542 100 +93.0698 29.84579 +95.0491 15.861637 +95.0855 12.089055 +97.0648 9.111743 +103.0542 5.020922 +105.0699 77.171058 +107.0855 10.911379 +109.0648 2.309391 +109.1011 1.179577 +115.0542 13.885239 +116.062 7.048159 +117.0698 37.341169 +118.0777 1.499827 +119.0855 23.628963 +121.0651 0.224888 +121.1011 3.671751 +123.0804 0.926994 +128.062 24.210099 +129.0698 45.531243 +130.0777 14.036746 +131.0855 41.815664 +132.0934 0.95209 +133.1011 14.881043 +135.1167 2.402393 +141.0698 23.271786 +142.0778 39.200371 +143.0855 36.978084 +144.0933 7.947456 +145.1011 30.470653 +146.0728 0.441436 +147.1168 7.033522 +149.0961 0.380234 +152.0624 0.503459 +153.0698 9.750048 +154.0776 6.548389 +155.0855 26.694139 +156.0934 17.479627 +157.1012 31.711777 +158.1091 2.404817 +159.1168 11.025518 +161.096 0.308728 +165.07 1.641603 +167.0855 16.627879 +168.0933 10.094287 +169.1011 22.087801 +170.1089 3.838487 +171.1167 17.465517 +172.1245 2.15077 +173.1324 3.992734 +181.1011 9.016321 +182.109 11.284278 +183.1168 17.815769 +184.1245 2.090958 +185.1325 5.482571 +195.117 3.24445 +196.1245 2.859179 +197.1324 7.619198 +198.1402 5.408855 +199.1481 0.404907 +209.1326 2.740867 +211.1481 1.501506 +213.1638 2.526065 +223.1482 3.392947 +225.1637 0.419303 +237.1636 0.260764 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 22.14144 +65.0033 2.378071 +65.0397 1.494882 +67.019 0.285835 +69.0348 0.180938 +80.0267 0.17061 +81.0346 1.994993 +83.0139 0.62012 +91.019 18.451905 +92.0268 1.292757 +93.0346 5.804586 +95.0139 1.266908 +95.0502 0.598039 +107.0503 6.33041 +108.0218 3.685221 +109.0296 0.166989 +117.0347 67.749557 +119.0139 2.239761 +120.0219 0.368864 +121.0295 0.25479 +123.0451 0.327691 +131.0501 0.282802 +133.0298 1.158757 +133.0658 0.286055 +135.0452 1.610343 +139.0553 0.779118 +143.0502 0.636463 +145.0295 0.168368 +149.0608 1.511812 +155.0503 1.442524 +159.0452 0.171204 +161.0244 7.393204 +167.0502 11.289921 +169.0663 0.647538 +181.0659 0.676788 +183.0451 11.750877 +185.0246 0.698331 +195.0452 4.301413 +209.0608 0.624169 +210.0321 1.881066 +211.04 100 +239.0352 0.801717 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0349919999962367 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1121 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +91.0542 0.32444 +105.0698 0.115073 +121.028 0.598895 +129.0698 0.73733 +147.0804 19.068255 +163.0388 100 +171.0803 0.720082 +175.0388 0.215166 +183.0801 0.45042 +189.0545 1.041595 +191.0338 1.258808 +251.0702 90.530345 +291.1012 3.110738 +309.1119 2.584565 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0874 +# NumPeaks = 215 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +57.9935 0.318685 +61.9706 10.613555 +63.9624 5.337761 +64.0067 0.775513 +64.0193 1.934238 +65.0145 12.946862 +65.9985 13.154626 +67.0302 0.588855 +68.0142 2.056777 +73.0295 1.630823 +74.0036 0.397581 +77.0145 2.942379 +77.9655 100 +78.9733 6.436066 +79.9812 28.696964 +88.0192 0.445269 +89.0145 8.863819 +89.9984 0.50374 +90.0097 0.656984 +90.0224 0.639944 +91.0302 7.934254 +92.0142 2.610273 +93.0094 5.375644 +93.0457 0.627073 +94.0299 1.482681 +95.0137 0.44418 +95.0252 1.608147 +96.0091 4.261061 +96.0456 0.523052 +97.0406 1.609964 +102.0099 3.673013 +102.0225 0.384407 +103.0302 0.419687 +104.038 0.389497 +105.0093 0.661576 +105.022 2.104411 +105.0457 0.84201 +106.0173 6.961491 +106.0412 0.397116 +107.0251 9.59217 +108.0329 4.319775 +108.0455 0.537441 +109.017 0.688215 +109.0407 1.331526 +115.0303 0.647532 +116.0255 29.229194 +117.0095 1.546715 +117.0457 0.454903 +118.0413 9.019937 +119.0251 12.881704 +120.0203 0.519351 +120.0328 0.624309 +120.0568 7.329674 +121.0285 0.52132 +121.0408 7.723608 +122.025 2.536759 +122.0486 2.584965 +123.0201 1.939313 +124.0278 3.046431 +129.0333 7.114488 +130.0173 0.46573 +130.0279 0.417496 +130.0411 2.133804 +131.0489 6.186774 +131.0614 1.832028 +132.033 4.632765 +132.0567 2.276122 +133.0283 6.612802 +133.0407 3.313556 +133.077 0.595599 +134.036 9.879884 +134.0486 1.436707 +134.0612 1.514188 +135.0202 4.80421 +135.0439 3.187386 +135.0566 1.391757 +136.0516 7.200121 +136.0641 0.580594 +137.0356 2.622144 +142.0409 0.399552 +143.0614 0.756546 +144.0202 1.643711 +144.0568 2.203225 +144.0693 3.256833 +145.0281 5.598881 +145.0407 1.424797 +145.0644 0.49991 +145.0772 0.673435 +146.036 8.77979 +146.0485 0.644173 +146.0598 0.650743 +146.0722 2.720065 +147.0201 1.98159 +147.0438 30.141701 +147.0562 5.22883 +148.0151 0.783124 +148.0279 4.682998 +148.0516 1.976422 +149.0355 5.330433 +149.0719 1.596883 +150.0309 9.176674 +151.0386 3.014803 +152.0227 5.018361 +156.0567 2.256389 +157.0516 1.957067 +157.0645 5.471308 +158.0361 2.139621 +158.0483 0.488699 +158.0723 3.64663 +159.0311 0.392562 +159.0438 0.729874 +159.0567 3.193455 +159.0801 0.630323 +160.0389 0.676121 +160.0517 6.221053 +160.0642 3.661389 +161.0592 0.762846 +161.072 13.238673 +162.031 6.900512 +163.0149 1.638558 +163.0261 4.127714 +163.0386 0.884605 +163.0511 0.785718 +163.0878 0.645911 +164.0102 0.720198 +164.0227 0.880764 +165.0417 0.678633 +165.9844 0.423216 +171.0677 2.194895 +172.0517 2.182075 +172.0748 0.582508 +173.0594 4.55225 +174.0672 31.579844 +175.0511 4.327857 +175.0749 2.424976 +176.034 1.501568 +176.0466 1.533954 +176.059 0.748178 +176.0829 3.068426 +177.0416 1.942474 +177.0669 1.012612 +178.026 0.369816 +180.0289 6.663529 +182.0209 10.990956 +186.0105 4.46045 +186.0547 2.072773 +187.0625 0.58017 +187.1242 1.783226 +188.0465 0.377247 +189.0541 0.595535 +190.0622 2.009098 +191.0213 5.6714 +191.07 5.083543 +192.029 7.720811 +192.995 2.266515 +194.0029 2.976343 +194.9871 1.694969 +196.0185 0.457714 +197.0025 0.870525 +198.9823 0.361212 +199.0182 1.91946 +200.9977 0.778988 +202.0497 0.811777 +203.0575 10.823726 +204.0652 3.612415 +204.0777 0.445434 +205.0367 1.015779 +207.0104 0.414732 +208.0312 0.642426 +211.0057 4.660214 +212.0136 6.487659 +212.9975 2.213291 +220.0183 0.819815 +220.0604 0.523887 +221.068 5.124199 +221.9976 0.484521 +222.0344 3.633738 +222.0882 0.832963 +223.0421 4.828618 +224.0136 2.35067 +224.0498 2.238135 +225.0092 0.66492 +225.0214 1.438543 +225.0331 0.486531 +225.9923 0.557248 +226.9881 9.273874 +227.0008 5.553792 +228.0086 9.449181 +228.0573 1.912521 +234.1244 5.090776 +238.0296 2.657331 +238.0696 0.379684 +239.0373 0.827179 +240.0079 0.89396 +240.0452 4.349249 +241.0038 17.233213 +244.0034 7.164252 +251.025 1.412693 +255.9905 1.851809 +256.0398 3.182757 +258.0554 3.143673 +267.0196 2.018544 +268.0274 6.499065 +269.0349 1.835872 +272.0347 2.323598 +272.9937 5.285606 +281.0351 1.91382 +281.1255 17.339619 +282.1106 0.40562 +283.0505 1.804929 +285.0292 0.67263 +286.0509 0.661704 +299.046 7.343115 +309.0667 0.376745 +345.0876 16.145033 + +# SampleName = Procymidone +# InChI = InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +# InChIKey = QXJKBPAVAHBARF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040048000016668084 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.024 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000000000010001000000001000000010101010010001010000101010010100111000110000100000111110000011100111000111011111111000000000000000000000000000 +53.0023 0.641676 +57.0335 0.17341 +57.0699 0.149659 +65.0386 10.396115 +67.0542 100 +68.0621 0.222156 +69.0334 0.736137 +69.0699 13.466458 +71.0491 0.318858 +81.0334 0.309904 +83.0491 0.220859 +85.0648 7.561146 +94.0649 0.224449 +95.0491 65.823567 +96.057 4.186667 +113.0597 16.513718 +123.044 0.820083 +126.9944 0.620281 +127.0184 1.444985 +128.0023 0.610177 +143.0729 0.239482 +144.9604 0.670618 +145.0051 0.188858 +145.968 0.333527 +151.0183 3.33513 +157.0885 1.471447 +158.0964 2.496351 +158.9763 0.251163 +159.9715 3.978818 +160.9793 2.137628 +161.9872 3.758765 +162.9711 2.280736 +164.026 3.431418 +165.034 4.070283 +167.0729 0.836542 +168.0807 2.392293 +171.9715 26.441438 +172.9668 5.07749 +173.9872 3.920104 +176.0386 0.865859 +177.034 0.722941 +178.0417 15.499485 +179.0136 1.205651 +179.0494 3.22269 +184.9794 0.200141 +185.0835 0.324075 +185.9872 37.063852 +187.9665 4.362301 +188.0028 1.09691 +188.0259 1.036236 +189.0337 0.199012 +192.0574 7.389863 +193.0653 6.217683 +195.9719 0.256819 +197.9871 10.227008 +198.995 3.570457 +199.9664 2.093592 +200.0027 3.910308 +201.0341 0.1588 +202.0185 1.47249 +202.0416 4.674589 +203.0495 7.593392 +204.0575 0.317045 +206.0368 3.065599 +212.0028 17.889417 +213.0106 1.769571 +213.9821 4.397613 +214.0185 3.740707 +214.9899 0.285949 +220.0522 2.233089 +221.0602 4.362107 +222.9952 0.543128 +224.0028 0.66448 +225.9822 0.32024 +227.9978 12.905994 +228.0341 18.586681 +231.0445 0.253514 +238.0185 32.574021 +239.0262 4.014972 +239.998 1.072341 +240.0333 0.206553 +241.0055 7.290007 +256.0291 30.882654 +266.013 0.318138 +284.0239 5.275708 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0874 +# NumPeaks = 137 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +50.0035 0.198548 +57.9935 0.255399 +61.9706 21.157281 +63.0114 0.365748 +63.9624 15.208025 +64.0068 1.423771 +64.0193 3.530414 +65.0145 18.311142 +65.9985 17.234161 +67.0302 1.055349 +68.0142 1.862065 +74.0036 0.870729 +76.0193 1.918656 +77.0146 1.880505 +77.9656 100 +78.9734 5.480817 +79.9812 16.49787 +88.0069 0.518854 +89.0146 18.403842 +89.9986 1.492333 +90.0098 1.000613 +90.0225 0.463157 +90.035 0.541996 +91.0302 3.116636 +92.0143 2.060025 +92.0255 0.259767 +93.0095 1.178666 +93.0458 1.06388 +93.9605 0.337311 +94.0299 3.041488 +95.0138 0.404041 +97.0407 0.416347 +101.0147 0.288108 +102.0098 1.023606 +103.0302 0.296554 +104.0254 0.243014 +104.038 1.436194 +105.0096 0.315989 +105.0221 1.051218 +105.0333 0.853711 +105.0458 0.328764 +106.0173 2.837738 +106.0298 0.307345 +106.0411 0.308979 +107.0252 2.995012 +107.0375 0.315107 +108.0329 0.387833 +108.0456 0.408098 +109.017 0.230893 +109.0408 1.086345 +114.0099 0.370043 +115.0303 4.425057 +116.0256 10.022802 +117.0334 0.248135 +117.046 2.104682 +118.0298 0.427758 +118.0412 2.016455 +118.0664 0.368621 +119.0251 6.089377 +119.0614 1.127111 +120.009 0.852908 +120.0207 0.287105 +120.0327 0.198969 +120.0455 0.40948 +120.0568 1.797311 +121.0408 6.6078 +122.0248 1.685837 +122.0487 0.361271 +123.0561 0.203924 +129.0334 2.959283 +130.0174 0.783138 +130.0284 0.282706 +130.041 1.025517 +130.0537 1.499896 +131.0252 2.116522 +131.0489 4.066696 +131.0616 0.534942 +132.033 6.829044 +132.0567 0.496463 +132.0693 1.067316 +133.028 0.757143 +133.0408 4.863501 +134.0248 1.308582 +134.036 1.105339 +134.0488 0.315522 +134.0612 0.500123 +135.02 1.304428 +135.0564 0.471528 +136.0517 0.944327 +137.0356 0.493782 +142.041 2.150264 +143.0615 1.897568 +144.0205 0.36654 +144.0568 1.66518 +145.0283 0.479525 +145.0406 3.499055 +145.0772 0.453717 +146.0361 2.190528 +146.0487 2.582012 +146.0724 0.383161 +147.0201 2.037253 +147.0439 6.123054 +147.0566 2.783844 +148.0279 1.05129 +148.0514 0.349821 +149.0355 1.044029 +149.0716 0.292538 +156.0567 1.262184 +157.0644 1.300444 +158.0358 0.863964 +158.0485 0.300295 +158.0722 0.33836 +159.0565 1.065058 +159.0795 0.22841 +160.0515 1.121499 +160.0642 0.913648 +161.0231 0.32112 +161.0355 0.990217 +161.0722 0.441081 +162.0309 1.008504 +163.0149 1.045844 +169.0521 2.47189 +170.0597 0.307237 +172.0519 0.904983 +173.0593 0.893964 +183.0233 0.540087 +187.0625 0.486314 +188.0464 0.432002 +194.9872 0.476103 +197.0028 0.389794 +202.0495 0.302471 +203.057 0.310727 +211.0056 0.266752 +220.0186 1.18921 +222.0343 2.842588 +241.0042 0.259314 +267.0199 1.079309 + +# SampleName = Dehydroepiandrosterone (DHEA) +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-USOAJAOKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2162 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +71.049 0.115127 +81.0699 2.408121 +83.0491 0.142163 +83.0855 1.227534 +85.0648 0.189334 +91.0539 0.151256 +93.0699 0.296603 +95.0854 0.566096 +97.0648 2.083558 +105.0698 0.369631 +107.0855 1.123019 +109.0648 0.106307 +109.1012 0.928877 +117.0699 0.448444 +119.0853 0.52181 +121.1011 0.871875 +123.1168 0.43852 +125.0964 0.136601 +131.0855 1.652662 +133.1011 2.887576 +135.1168 1.223879 +137.0964 0.508201 +139.1117 0.412168 +143.0855 1.443398 +145.1011 2.31856 +147.1169 1.675209 +149.1325 0.593605 +151.1116 1.76411 +155.0853 0.288033 +157.1011 2.499938 +159.1168 3.316538 +161.1326 0.389943 +163.1118 1.625472 +169.1011 0.879066 +171.1168 5.539296 +173.1325 1.980877 +175.1118 0.572288 +175.1481 2.389064 +177.1276 0.327849 +183.1169 1.286638 +185.1325 1.339028 +187.1483 0.719147 +189.1276 0.554825 +189.1637 1.092682 +191.143 0.556635 +197.1325 8.121234 +199.1481 0.352821 +201.1638 1.141413 +203.1432 0.12918 +205.159 0.163164 +211.1481 3.754035 +213.1638 22.66702 +215.1429 1.500405 +225.1638 7.383598 +227.1795 0.832812 +229.1587 2.114975 +229.1947 0.283631 +231.1744 22.50522 +243.2106 0.130064 +253.1951 96.567658 +271.2056 100 +272.2092 0.134881 +289.2162 31.65321 + +# SampleName = Imidacloprid-guanidine +# InChI = InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +# InChIKey = UEQZFAGVRGWPDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.199997422598244E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0745 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000010000000001011110110111001100001010100110110001100000111110000011010110011000101001101101011010011101000000000000000000000000000 +57.0448 0.441991 +63.0229 2.123816 +64.0182 0.216892 +65.0386 0.684745 +72.9839 2.808669 +79.0542 0.300655 +80.0495 0.580121 +81.0335 3.221199 +84.0556 6.903541 +85.0635 0.196596 +86.0711 0.148277 +90.0338 21.018359 +91.0416 4.282764 +98.9996 16.073951 +106.0651 1.680012 +108.0443 2.058446 +126.0105 100 +132.0555 0.370234 +132.068 0.102055 +133.0761 2.085426 +144.0211 4.844942 +168.0322 0.178031 +175.0979 0.437709 +194.0479 0.168255 +211.0745 0.644695 + +# SampleName = Fluazifop-butyl +# InChI = InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +# InChIKey = VAIZTNZGPYBOGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018780000004881003 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1417 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000111110111111100101011100001010011010011111011011111101111111000000000000000000000000000 +57.07 0.906944 +73.0285 0.182264 +91.0544 5.213397 +119.0493 1.836717 +121.0286 0.331762 +146.0213 0.150757 +164.0319 0.319209 +226.0842 0.138546 +238.0478 1.156297 +254.0431 0.6335 +254.0793 9.196805 +255.0507 4.695102 +256.0586 3.448478 +264.0638 0.185611 +282.0742 100 +310.0694 0.587342 +328.0797 41.909872 +338.1369 0.254169 +384.1424 3.111507 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0874 +# NumPeaks = 181 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +57.9934 0.420541 +61.9706 15.859487 +63.0115 0.257175 +63.9625 10.560761 +64.0067 0.97327 +64.0193 2.541605 +65.0145 19.291086 +65.9985 14.586174 +67.0302 0.495095 +68.0143 1.527107 +73.0296 0.320014 +74.0038 0.408021 +76.0193 1.242591 +77.0145 2.920473 +77.9656 100 +78.9733 5.111907 +79.9812 20.787877 +81.022 0.224013 +88.0067 0.529406 +88.0192 0.365953 +89.0146 16.695465 +89.9985 1.279217 +90.0098 0.950451 +90.0223 0.384391 +90.035 0.40088 +91.0302 5.139488 +92.0142 3.671998 +92.0254 0.393147 +93.0094 2.687544 +93.0459 0.952427 +93.9605 0.536627 +94.0299 2.741336 +95.0139 0.269832 +96.0091 1.056074 +97.0407 0.471417 +102.0098 1.835257 +102.0223 0.528373 +103.0304 0.385325 +104.038 0.515252 +105.0094 1.082341 +105.022 1.347472 +105.0333 1.224795 +105.046 1.073005 +106.0174 4.401357 +106.0298 0.354278 +106.0412 0.279033 +107.0252 4.120115 +107.0377 0.287354 +108.0329 0.987665 +108.0455 0.440377 +108.0567 0.342973 +109.0409 1.63178 +114.0099 1.176123 +115.0303 2.859793 +116.0255 17.521815 +117.0095 0.316869 +117.0336 0.465083 +117.046 1.595334 +118.0301 0.568096 +118.0412 3.40247 +118.0665 0.233497 +119.0251 8.24352 +119.0615 0.420822 +120.0091 1.012982 +120.0205 0.468634 +120.0329 0.967612 +120.0451 0.268265 +120.0568 2.806837 +121.0408 9.803165 +122.0248 3.405212 +122.0486 1.020504 +124.0275 0.318503 +129.0333 2.983375 +130.0171 0.360255 +130.0409 0.517491 +130.0535 0.989702 +131.025 1.096417 +131.0489 5.810812 +131.0616 0.941742 +132.0202 1.128621 +132.033 6.875206 +132.0563 0.679949 +132.0693 0.559466 +133.0284 2.11245 +133.0408 5.629077 +133.077 0.471581 +134.0249 0.492264 +134.036 2.987164 +134.0487 0.445864 +134.0615 0.655135 +135.0202 2.350628 +135.0565 1.293681 +136.0517 2.538787 +136.0639 0.305513 +137.0356 0.507992 +142.0412 2.040452 +143.0615 2.310163 +144.0202 0.474156 +144.0565 1.746787 +144.0693 0.536661 +145.0278 1.623934 +145.0408 2.950288 +145.0644 0.240395 +145.0771 1.18559 +146.0361 3.75825 +146.0487 2.863472 +146.0724 1.746141 +147.0199 1.886435 +147.0438 13.019377 +147.0564 4.150582 +148.0278 2.503721 +148.0517 0.876579 +149.0356 2.922721 +150.0309 0.375254 +152.0231 0.398659 +156.0569 2.680187 +157.0519 0.335226 +157.0645 2.255238 +158.036 1.09958 +158.0486 0.926977 +158.0723 0.933096 +159.0437 0.567113 +159.0565 2.209943 +159.0804 0.367949 +160.0393 0.929532 +160.0516 3.351668 +160.0643 2.984325 +161.0231 0.41108 +161.0355 0.966062 +161.0596 0.262572 +161.072 2.339291 +162.0311 2.715954 +163.015 1.350758 +163.0259 0.266532 +163.0515 0.502835 +165.9844 0.204386 +169.0518 2.212707 +170.0595 0.343338 +171.0678 0.261854 +172.0517 0.537476 +173.0596 1.230013 +174.0674 2.853116 +175.0262 0.290089 +175.0511 1.212367 +175.0758 0.266272 +176.0466 0.932603 +177.0415 1.01208 +182.0209 0.383465 +183.0231 1.018252 +186.0102 1.029098 +187.0622 1.947396 +188.0467 0.893814 +190.0623 0.437606 +191.0213 0.415143 +192.029 0.577347 +192.995 0.508456 +194.0032 1.1291 +194.987 0.993307 +196.0185 0.376816 +197.0028 1.342267 +199.0185 0.567597 +202.0498 1.293162 +203.0574 0.507934 +204.0654 0.329353 +207.0111 0.308547 +211.0055 1.194011 +212.0138 1.171091 +212.9978 0.45364 +220.0182 1.104291 +221.9974 0.272297 +222.0342 4.323715 +223.0418 0.432175 +224.0134 0.258209 +226.9884 0.438391 +227.0002 0.526914 +228.0085 2.494171 +241.0039 1.496432 +244.0032 0.527733 +251.0249 1.077059 +267.0194 3.063016 +272.9936 0.535686 + +# SampleName = Flurenol +# InChI = InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16) +# InChIKey = GXAMYUGOODKVRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0557 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000000000001000010001000000100000000001011100010000000100011110001010100101001111000000000000000000000000000 +76.9881 0.35792 +141.071 1.229444 +169.0658 15.009499 +180.058 14.804088 +181.0659 12.179179 +184.0528 0.353517 +185.0607 8.232877 +195.0451 75.363269 +197.0603 0.405846 +213.0556 100 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.9956 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +91.0189 2.17001 +126.9956 100 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014399999997749546 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.0354 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +57.9757 0.126852 +74.9911 0.125219 +104.0252 0.981956 +107.0251 0.475738 +110.0161 1.31633 +111.0024 0.600336 +115.0209 0.518442 +123.0022 0.847475 +132.0203 0.668233 +138.013 0.954918 +138.997 1.178691 +140.0272 0.134055 +143.0084 1.557827 +152.0265 100 +158.0195 0.149561 +166.008 13.306612 +170.0371 8.248426 +186.0143 28.493077 +216.0385 0.925449 +218.0309 0.133576 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03360000002317065 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.05 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +61.0107 1.320223 +73.0106 4.835528 +74.9899 0.424627 +85.0197 0.132394 +87.0353 1.242005 +91.0212 0.249203 +101.0056 3.357043 +112.0305 0.225075 +113.0145 2.936948 +130.0412 100 +131.025 0.208645 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04915600004551379 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0051 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +65.9986 0.381247 +71.0137 0.226227 +78.035 7.837811 +79.019 0.447378 +82.9461 11.334426 +84.0091 1.923409 +92.0267 0.452571 +93.0347 1.535306 +105.022 0.608955 +105.0346 0.588217 +106.0299 1.083337 +108.0219 1.199423 +117.0348 1.831695 +121.0296 100 +122.0249 3.901589 +123.0331 0.243882 +124.0403 0.963696 +135.0326 2.209946 +136.0405 0.377654 +147.0452 0.546551 +148.0407 1.500125 +151.0275 26.749866 +152.0353 7.177481 +159.0325 2.210466 +161.0357 0.589556 +162.0197 1.045985 +164.0358 0.336272 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +56.0496 0.382781 +58.0652 9.698416 +67.0542 0.15897 +69.0698 0.144248 +70.0651 7.775972 +72.0807 3.615647 +82.0652 0.860498 +84.0807 1.64048 +85.0886 0.875855 +97.0759 0.147963 +99.0917 0.10435 +122.0399 0.304612 +150.0349 0.488783 +164.0507 0.130429 +165.0458 0.270625 +171.0551 0.68368 +173.071 0.151938 +175.0668 0.128155 +176.034 0.101227 +176.0507 0.15797 +178.0299 1.618044 +179.0377 2.672901 +180.0454 1.072795 +185.0713 0.118492 +188.051 0.722375 +190.0666 0.273373 +191.0374 0.129309 +191.0616 0.482634 +192.0454 1.319972 +193.0407 2.901138 +194.0249 2.107397 +194.0487 0.85652 +194.0609 0.985538 +195.0563 0.593726 +199.05 2.152368 +200.058 0.763892 +201.0578 0.118515 +201.066 0.644159 +202.0664 1.390114 +203.0374 0.311338 +203.0617 0.819772 +204.0454 1.01371 +204.0693 0.165944 +205.0408 6.612164 +205.0771 5.631898 +206.0487 0.180727 +206.0612 0.378181 +207.0563 0.129919 +213.066 0.147738 +215.0617 0.337268 +216.046 0.173413 +217.0407 0.772378 +217.0774 0.127054 +218.0607 0.728659 +219.0565 12.869954 +219.0683 0.914182 +220.0643 2.073748 +220.0767 0.680477 +221.072 18.588445 +231.0561 0.355808 +231.0929 0.532366 +232.0642 0.347945 +232.0768 0.599893 +233.0721 3.543995 +233.0846 1.056337 +233.1081 0.290079 +234.0797 0.755429 +234.0926 0.387361 +235.0876 0.28966 +239.1044 0.127696 +241.097 2.446832 +243.0929 0.335064 +244.0767 0.90503 +245.0719 2.008663 +246.0806 0.602132 +247.0878 5.249364 +253.0971 0.276323 +253.1207 0.898302 +254.0921 0.403441 +255.1001 1.045953 +255.1131 0.365809 +259.0883 0.21341 +261.1033 100 +268.071 0.142773 +268.1084 0.896487 +268.1446 0.576328 +269.1153 0.143371 +270.1237 0.996125 +273.0899 0.165385 +273.1033 2.344148 +275.1187 0.70933 +285.0876 0.112288 +286.0622 0.308863 +286.0817 0.412517 +286.1186 1.005417 +288.1141 0.294887 +296.103 0.379466 +296.1398 0.585071 +298.1544 0.546339 +301.0856 1.682566 +301.122 2.655057 +305.0921 0.196311 +314.1134 0.444471 +314.1498 0.5888 +316.1086 0.978811 +316.1454 2.086578 +318.1611 4.413565 +324.1352 0.14163 +342.1446 0.471919 +344.14 0.306944 +362.1509 5.416094 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014399999997749546 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.0354 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +57.9757 2.182601 +65.0145 2.35701 +71.9914 0.17799 +77.0145 1.266988 +83.005 1.222484 +85.0208 0.835925 +91.0302 0.680386 +95.9787 0.825836 +95.9913 1.205432 +104.0254 35.453279 +105.0332 3.856297 +107.0251 0.990781 +110.0161 4.285741 +111.0023 4.316207 +112.0318 0.360641 +115.0208 0.675043 +121.9943 0.278679 +122.036 0.21036 +123.0023 1.890536 +128.0266 3.62505 +132.0203 22.686116 +133.0281 0.326594 +138.0128 1.545412 +138.9971 0.67581 +140.0268 0.316648 +143.0085 2.089528 +152.0265 100 +158.0193 0.343276 +166.0077 1.506591 +170.037 0.235823 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021391999950992613 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0321 +# NumPeaks = 69 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +56.9804 22.675949 +57.9757 59.91503 +58.996 1.239983 +63.9625 1.43199 +65.0144 10.335224 +65.9985 14.119653 +67.0301 8.56167 +72.0091 10.189965 +74.007 1.727343 +81.9757 13.15156 +83.9912 15.922223 +84.0091 5.635001 +86.007 13.999649 +86.991 1.832302 +90.0225 5.268899 +91.0302 31.082867 +93.0458 100 +95.9914 1.864721 +96.9992 23.926858 +98.007 26.970307 +99.9861 1.71803 +101.0396 5.635001 +105.0458 8.14273 +107.0251 2.653346 +108.9991 11.845485 +110.0071 39.286136 +111.02 1.721612 +111.9863 8.598029 +116.0507 29.945515 +117.0346 1.784301 +118.041 1.603399 +119.025 20.430618 +121.0408 6.205648 +123.0023 32.212877 +124.0101 99.969909 +124.9941 12.326218 +125.0179 25.367266 +126.002 10.375523 +127.0337 1.450976 +131.986 1.608056 +135.0022 7.529276 +135.9862 36.023994 +136.9941 12.498881 +143.0016 8.607522 +146.0123 9.788757 +147.02 1.958934 +150.9971 46.861981 +152.005 42.927457 +153.0128 22.054256 +155.0613 2.579015 +156.0694 24.323947 +159.0563 2.557163 +171.0565 7.591606 +173.0481 40.218049 +175.0509 2.086281 +178.9918 6.94627 +180 14.534473 +181.0773 3.162199 +187.0514 40.204974 +189.0492 8.42662 +189.0671 17.129429 +198.0672 1.678625 +200.0592 44.329356 +208.0877 2.659614 +214.0622 5.393381 +216.0779 18.0497 +225.0495 2.569701 +225.0666 5.149611 +233.0391 13.172874 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021391999950992613 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0321 +# NumPeaks = 57 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +56.9804 53.770421 +57.9756 89.712323 +58.996 2.82391 +65.0145 18.95626 +65.9985 22.02832 +67.0302 10.796215 +70.9835 12.055713 +72.0091 3.804271 +74.007 2.948115 +81.9758 9.903084 +83.9915 13.051177 +84.009 2.929627 +86.007 9.106816 +86.9909 2.278657 +89.0145 7.817895 +90.0221 2.322402 +91.0302 38.915015 +93.0458 100 +96.9992 43.093985 +98.007 33.546331 +99.9863 3.22647 +101.0395 4.309164 +105.0458 2.611694 +106.0172 2.692935 +107.9912 4.176627 +108.0092 2.338546 +108.9992 12.419215 +110.007 30.865374 +111.0199 2.746835 +111.9864 15.747496 +116.0506 48.329089 +117.0345 4.208133 +119.0251 19.969951 +121.0407 2.948115 +123.0023 51.874014 +124.01 80.106603 +124.9943 17.884763 +125.018 13.676108 +126.0019 8.462095 +135.0022 11.742466 +135.9863 37.819301 +136.9941 4.23261 +143.0016 3.741778 +146.0119 2.035975 +150.9971 53.797501 +152.0051 19.433291 +153.0126 10.931877 +155.0615 14.329683 +156.0694 24.857177 +171.0563 3.580077 +172.0404 8.51886 +173.0482 33.712198 +178.992 2.78381 +187.0515 16.146671 +189.0492 2.277615 +200.059 17.503554 +225.0496 2.232568 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029436000005489404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1642 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +53.0023 1.96126 +53.0387 5.673297 +55.0543 100 +57.0699 31.342036 +59.0492 55.062156 +67.0542 4.971284 +69.0335 4.100472 +69.0699 9.999851 +71.0491 5.08493 +73.0648 76.522353 +79.0542 3.000348 +81.0699 0.425495 +83.0855 80.094868 +87.044 8.583463 +91.0542 0.908774 +93.0697 3.38563 +95.0491 2.249987 +95.0855 13.897621 +101.0961 1.00594 +103.0543 0.614986 +105.0699 9.959632 +107.0491 2.618591 +108.057 18.446248 +111.0804 5.443869 +121.0648 2.892624 +123.0804 43.2785 +129.091 13.288532 +131.0854 0.86665 +133.101 1.086619 +135.0802 1.464156 +146.0727 2.246759 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +50.015 0.20188 +62.015 0.76979 +63.0229 3.685602 +65.0385 0.328979 +70.0399 100 +72.9839 13.15857 +74.015 0.238399 +74.9995 0.874686 +75.0229 4.936437 +76.0307 0.336116 +77.0384 0.541205 +82.9449 0.693991 +87.0228 0.499058 +88.0307 2.068337 +89.0385 52.441578 +91.0541 0.343845 +95.0492 0.168356 +96.9839 5.409764 +98.9996 24.106099 +100.0074 0.208952 +101.0385 1.509434 +102.0464 10.796583 +103.0542 1.219876 +105.0447 0.109921 +106.9449 0.367259 +108.9607 0.35743 +119.0492 1.304566 +120.0207 0.249706 +122.9995 58.285328 +124.0074 21.53263 +129.0446 3.882031 +132.9606 11.799583 +137.0152 0.576471 +138.0229 0.439567 +139.0056 0.301659 +158.9762 40.942604 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014307999975926577 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0993 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +55.0301 3.366631 +61.0043 100 +66.0349 2.84381 +67.0301 0.315579 +68.0506 9.064126 +73.0407 2.390398 +80.0506 1.404288 +81.0459 0.249902 +82.0299 1.554951 +82.0663 0.227413 +92.0507 0.123723 +98.061 0.22491 +100.0768 0.56425 +109.0772 2.307294 +110.0611 0.178508 +111.0924 0.155646 +117.0418 0.652823 +139.0875 0.769087 +157.0979 0.667809 +171.0884 0.234419 +201.0994 5.77814 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03369200004499362 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.1139 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +56.0369 3.308503 +56.0495 9.026321 +57.0448 49.425468 +58.0526 30.829117 +58.0652 10.834052 +59.0477 0.188778 +59.0604 1.846899 +67.0542 2.367344 +68.0495 1.31246 +69.0447 1.521345 +70.0526 4.187007 +70.0651 10.486001 +71.0603 2.288988 +71.073 0.459903 +72.0443 100 +72.0556 9.728405 +72.0807 8.448039 +73.0634 90.087845 +74.0712 8.000473 +80.0495 0.964699 +81.0447 0.918804 +82.0525 0.760804 +82.0651 0.451425 +83.0492 2.020156 +83.0603 6.456716 +84.0556 1.740788 +84.0683 0.525913 +85.0759 1.221254 +86.0712 3.769595 +87.055 2.100589 +87.079 41.772743 +91.0541 0.275016 +95.0603 2.008664 +96.0681 0.797797 +97.0396 0.426775 +97.076 5.676863 +98.0713 13.025967 +99.0916 0.732021 +100.0869 32.314746 +101.0948 0.43648 +110.0715 0.189741 +111.0915 0.320405 +112.0868 46.185111 +113.0947 5.463022 +114.1025 32.707695 +119.069 0.20528 +126.1025 1.76648 +127.0866 2.375108 +128.0818 1.798194 +128.1181 1.700426 +129.0896 3.919587 + +# SampleName = Dinoterb +# InChI = InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 +# InChIKey = IIPZYDQGBIWLBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110010000010000000010000110000001000000000110000010010101100100101100111111010111010001111111111000000000000000000000000000 +65.0398 0.155193 +68.9984 0.106712 +80.0269 0.144857 +81.071 0.143002 +91.0554 1.517359 +95.014 0.256375 +107.0504 0.314901 +107.0867 2.628532 +108.0217 0.106132 +109.017 0.340065 +109.0296 0.151569 +119.0504 0.186829 +121.0297 0.143024 +123.009 0.514288 +123.0327 6.323282 +134.0249 0.414097 +135.0453 0.911425 +136.053 2.398141 +146.0373 0.147939 +147.0453 0.387971 +148.0402 1.162205 +149.0482 6.5451 +150.056 8.048351 +151.0274 2.506339 +151.0764 12.340229 +160.0406 0.127218 +162.0197 2.472693 +163.04 0.618766 +164.0354 0.866103 +164.048 0.718645 +164.0718 8.57118 +166.0148 0.1522 +166.0508 1.034677 +176.0352 12.403807 +177.0431 19.690115 +178.0509 8.143256 +179.0713 4.92236 +192.0667 1.075056 +193.0378 0.123935 +193.0744 1.265241 +194.0458 5.118071 +207.0411 100 +208.0614 2.711235 +209.0693 1.895196 +223.0361 0.60463 +224.0439 1.02712 +239.0674 12.003492 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002825999985134331 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0089 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +88.0088 4.020076 +130.0172 4.223817 +131.0137 49.591434 +159.0083 2.308594 +174.0239 1.786218 +175.0204 100 +193.0309 3.77106 +203.0154 43.649467 +221.0259 67.314222 +231.0293 4.882795 + +# SampleName = Nadolol +# InChI = InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 +# InChIKey = VWPOSFSPZNDTMJ-UCWKZMIHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015656000016406324 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2013 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000100000001000010100110011000100110010000010001111011000001111011110111111011111111111000000000000000000000000000 +53.0024 0.453507 +55.018 0.590949 +56.0496 61.657418 +57.0699 24.889868 +58.0652 3.984256 +72.0444 6.956027 +74.0601 100 +79.0542 0.649968 +91.0543 21.546795 +103.0543 1.806745 +105.0338 0.447829 +105.0698 2.609868 +107.0492 5.438572 +115.0542 9.064316 +116.0621 1.625019 +117.0699 20.161289 +119.0491 0.836755 +119.0856 4.542801 +127.054 0.530263 +128.0621 18.499425 +129.0699 17.004885 +130.0777 1.418798 +131.0493 10.936447 +131.0856 7.840636 +132.057 3.759332 +133.0649 15.665979 +135.0806 3.683249 +141.0699 4.979063 +143.0857 25.416106 +144.0571 5.188715 +145.0649 82.249075 +147.0805 41.135991 +152.0624 0.498229 +153.07 14.494847 +154.0776 3.135288 +155.0604 4.150881 +155.0856 29.232622 +156.057 0.658581 +157.065 19.492654 +158.0726 2.408638 +159.0806 43.671649 +160.052 2.33641 +161.0598 2.750917 +161.0962 0.800869 +163.0755 1.839175 +165.0699 9.882451 +168.0571 3.59114 +169.0645 0.459215 +170.0727 2.469589 +171.0805 50.43199 +172.088 1.53248 +173.0598 0.639182 +173.0962 9.002857 +174.0915 2.547669 +175.0755 4.153527 +182.0728 0.888005 +183.0806 45.560802 +189.0913 0.743174 +201.0911 23.04167 +236.1283 0.526044 + +# SampleName = Nadolol +# InChI = InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 +# InChIKey = VWPOSFSPZNDTMJ-UCWKZMIHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015656000016406324 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2013 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000100000001000010100110011000100110010000010001111011000001111011110111111011111111111000000000000000000000000000 +56.0496 38.16977 +57.07 16.983202 +58.0652 3.258519 +72.0444 4.316047 +74.0601 100 +91.0542 3.843794 +105.0699 0.454764 +107.0493 1.888088 +115.054 1.199925 +117.07 5.510758 +119.0856 0.470625 +128.062 3.276867 +129.07 4.490891 +131.0493 4.519922 +131.0856 2.581848 +132.0571 0.461203 +133.0649 8.614201 +135.0804 1.273606 +141.0699 1.031972 +143.0494 0.508591 +143.0857 8.866786 +144.0569 1.346972 +145.0649 51.19133 +145.1013 2.809718 +147.0805 22.215747 +153.0702 2.24427 +154.0776 0.797863 +155.0856 16.399248 +156.0566 0.36347 +157.0649 16.448403 +158.0731 0.556017 +159.0806 36.453567 +160.0523 0.463736 +161.0596 3.371985 +161.0962 1.687111 +163.0755 2.49301 +165.07 5.47198 +168.0572 0.995872 +169.0644 0.565567 +170.0729 0.437242 +171.0805 56.136347 +172.0882 0.590566 +173.0599 1.588163 +173.0963 10.730687 +174.0912 3.185224 +175.0755 7.669319 +183.0806 45.678018 +189.0914 2.111164 +200.1071 1.146352 +201.091 85.479149 +206.1173 0.408508 +218.1176 2.048872 +219.102 1.449884 +236.1283 18.449248 +254.1387 9.263831 + +# SampleName = Fenuron +# InChI = InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) +# InChIKey = XXOYNJXVWVNOOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000110000001000000000000100010100001010010001000000101000100101000111000001110111111000000000000000000000000000 +72.0442 100 +92.0493 0.304884 +120.0442 2.680272 +165.102 92.289695 + +# SampleName = Dinoterb +# InChI = InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 +# InChIKey = IIPZYDQGBIWLBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110010000010000000010000110000001000000000110000010010101100100101100111111010111010001111111111000000000000000000000000000 +91.0555 0.374135 +95.014 0.109483 +107.0867 3.156794 +109.0295 0.100147 +123.009 0.470296 +123.0327 3.845916 +135.0817 0.329966 +136.053 0.934742 +148.0403 0.564868 +149.0482 0.96334 +150.056 4.184895 +151.0275 2.509228 +151.0764 11.315334 +153.0068 0.412663 +162.0197 0.428671 +164.0356 0.358686 +164.0483 0.191413 +164.0718 3.373363 +165.0794 0.125091 +166.0145 0.622807 +166.051 1.470146 +167.0225 0.127934 +176.0351 3.642949 +177.0431 4.567494 +178.051 4.953839 +179.0714 10.014475 +181.0746 0.153923 +192.0667 0.64257 +193.0743 2.833464 +194.0458 6.945888 +206.0334 0.375996 +207.0411 100 +208.0615 4.253187 +209.0693 8.360876 +223.036 0.740944 +224.0439 4.660638 +239.0674 81.436763 + +# SampleName = Fenuron +# InChI = InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) +# InChIKey = XXOYNJXVWVNOOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000110000001000000000000100010100001010010001000000101000100101000111000001110111111000000000000000000000000000 +72.0443 100 +92.0493 0.254111 +120.0442 2.372382 +165.102 87.961544 + +# SampleName = Fenuron +# InChI = InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) +# InChIKey = XXOYNJXVWVNOOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000110000001000000000000100010100001010010001000000101000100101000111000001110111111000000000000000000000000000 +72.0443 100 +92.0493 1.895726 +95.049 0.465314 +120.0442 5.341823 +165.102 12.174693 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 182 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +56.0495 4.928697 +58.0652 57.27793 +67.0541 1.01184 +68.0494 0.77094 +69.0698 0.474874 +70.0651 34.348039 +72.0807 23.742741 +75.0228 1.235823 +82.065 8.333964 +83.0602 1.186221 +84.0807 2.227814 +98.0837 1.020877 +104.0495 6.973779 +109.0448 1.987614 +115.0541 1.132231 +116.0493 2.894613 +117.0571 1.178251 +118.0649 2.247776 +120.0443 3.004024 +122.04 53.603765 +123.0477 4.016575 +124.0558 1.123291 +128.0495 1.076525 +129.0445 4.033854 +130.0289 3.90095 +130.065 2.544256 +132.0444 6.218884 +133.0447 2.927329 +134.0399 0.851853 +134.0602 2.06918 +135.0479 3.174057 +136.0555 3.927917 +137.0509 2.877526 +138.0351 5.970748 +143.0603 3.9623 +144.0443 3.086811 +144.0806 1.130046 +145.0396 2.680944 +145.076 2.058296 +146.0601 6.576477 +147.0352 1.154316 +147.0478 1.141866 +147.0553 0.891795 +148.0393 6.230236 +148.0556 8.311524 +149.051 4.209152 +150.035 48.594227 +151.0428 25.314516 +152.038 1.233782 +152.0508 4.445649 +155.0602 3.078796 +156.0445 1.229119 +156.0679 3.754635 +157.0395 6.455213 +157.0761 3.397471 +158.0237 18.917994 +158.0474 1.15746 +158.0601 2.594865 +159.0551 1.148267 +160.0393 3.344701 +160.0558 15.690777 +161.0507 2.165487 +162.0348 3.237839 +162.0593 4.76859 +162.0714 1.980178 +163.0303 3.629447 +163.0429 4.849508 +163.0663 0.864879 +164.0505 8.595289 +165.0221 3.720004 +165.0459 19.647569 +166.0299 3.235815 +168.0455 1.202258 +170.06 2.447182 +171.0552 23.667511 +172.0555 1.946486 +172.0631 2.192614 +172.0755 0.821516 +173.071 4.038885 +174.0714 1.170803 +175.0302 3.403287 +175.0424 1.83066 +175.0499 0.543676 +175.0667 3.526432 +176.0339 1.056048 +176.0506 6.132885 +176.0743 2.524971 +177.0462 4.330893 +177.0586 4.383991 +177.0824 0.663397 +178.0298 39.414249 +178.0536 6.445474 +179.0377 64.13067 +179.0613 8.569344 +180.0454 17.382848 +183.0549 1.229953 +184.0629 2.715673 +185.0346 4.443188 +185.0709 4.243566 +188.0506 22.96277 +189.0456 4.638847 +189.0584 1.082696 +190.0299 1.236117 +190.0537 6.466611 +190.0665 2.675682 +191.038 4.80612 +191.0616 5.778198 +192.0456 26.028368 +193.0408 41.372849 +194.0248 20.449639 +194.0485 43.170944 +194.0612 14.53264 +195.0563 8.329734 +196.0403 1.185831 +196.0759 0.591544 +197.0704 2.029117 +198.0788 2.484909 +199.0501 17.46572 +200.0508 1.003963 +200.0582 8.744394 +201.0579 1.649908 +201.0659 6.876663 +202.0537 2.148972 +202.0661 3.32901 +203.0255 3.328867 +203.0374 7.016626 +203.0614 21.460361 +204.0335 3.374782 +204.0456 21.642461 +204.0694 2.713214 +204.082 1.082324 +205.0408 100 +205.0771 19.931247 +206.0486 7.645082 +206.0612 2.434138 +207.0564 11.49591 +211.051 0.642927 +211.0867 1.145263 +212.0579 2.108348 +213.0653 1.141307 +215.0611 4.187156 +216.0455 0.983901 +216.0691 1.913992 +217.0408 7.083021 +217.0768 1.015526 +218.0487 9.841725 +218.061 4.954292 +219.0565 62.775272 +220.0643 4.064429 +220.0763 0.884145 +221.072 71.240937 +225.0648 0.544337 +225.1017 0.49538 +226.0972 1.024186 +229.0771 0.981425 +231.0564 13.463807 +232.0642 2.844658 +232.077 2.236929 +233.072 4.711422 +233.0833 0.790236 +234.08 2.585358 +234.0922 0.528754 +238.0612 1.095522 +238.0975 2.123931 +240.0767 1.123433 +241.0971 1.202717 +243.0933 0.668331 +244.0777 0.669877 +245.0719 6.655547 +246.0798 0.757181 +247.0879 5.687648 +249.0308 2.137007 +253.0849 1.243677 +253.097 0.956303 +253.1207 3.987933 +254.0926 1.99125 +258.0668 0.951844 +261.1034 21.748736 +268.1078 0.757973 +286.0626 1.988135 +286.0984 0.75886 +301.1222 1.013411 + +# SampleName = Fenuron +# InChI = InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) +# InChIKey = XXOYNJXVWVNOOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1022 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000110000001000000000000100010100001010010001000000101000100101000111000001110111111000000000000000000000000000 +72.0443 100 +77.0385 0.176087 +92.0493 3.150326 +95.049 1.171005 +105.0445 0.230409 +120.0442 5.07635 +165.1021 3.294906 + +# SampleName = Permethrin +# InChI = InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 +# InChIKey = RLLPVAHGXHCWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025859999936983513 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.0862 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000001100000000000000000000000000000000000000000001000000010100000000000000000000001000100010100110000000001011100000010001000011110011011110101101111000000000000000000000000000 +57.0699 4.704021 +65.0386 4.965536 +67.0542 0.314689 +71.0855 3.718993 +77.0153 0.282816 +93.0334 2.555074 +95.0491 0.491521 +98.0362 0.139705 +111.044 2.49284 +115.0543 0.71657 +116.0621 0.144406 +121.0284 17.483004 +121.0396 3.800354 +128.062 0.651546 +129.0701 0.486585 +139.0544 0.685418 +140.0621 0.636689 +141.0698 0.305741 +142.0781 0.111242 +145.0647 0.182239 +149.0234 100 +152.062 0.463379 +153.0699 0.918905 +154.0777 0.554596 +155.0854 0.596974 +162.0231 0.491052 +165.07 3.21036 +166.0778 0.793507 +167.034 0.953908 +167.0855 2.211801 +168.0569 2.238989 +175.0311 0.389143 +178.0778 0.326816 +179.0856 0.543358 +180.0931 0.567039 +181.0496 0.126336 +181.0648 0.428914 +181.101 0.539853 +182.0725 0.353778 +183.0806 0.668144 +191.0857 0.155551 +203.0854 0.118369 +205.0648 0.125345 +207.0803 0.101295 +218.0727 0.355228 +231.0812 0.106095 +233.0958 0.241502 + +# SampleName = Fonofos +# InChI = InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = KVGLBTYUCJYMND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030270000024756882 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0375 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000010000100100000100000001000000100000000000001000101100101000000000101001101000001000001000111001010100101111000000000000000000000000000 +62.9453 12.056872 +64.9785 0.368887 +77.015 0.212077 +80.9558 26.002647 +90.9765 0.609348 +94.9173 2.063184 +95.0491 0.46692 +108.9871 66.258237 +111.0262 3.577722 +126.9977 100 +137.0184 1.370846 +138.9765 0.11284 +140.9591 0.180096 +141.0134 0.576351 +155.0287 0.196021 +156.9872 0.186573 +170.9485 0.520477 +172.9643 1.084712 +185.0186 0.291271 +200.9956 1.17693 + +# SampleName = Furalaxyl +# InChI = InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 +# InChIKey = CIEXPHRYOLIQQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010100000011011000000000000010100001000011011000000101110011001010111010101111111111000000000000000000000000000 +95.0128 54.975202 +146.0967 0.250346 +198.0919 0.227863 +206.1175 0.314504 +215.0943 0.301545 +242.1177 100 +270.1126 4.951126 +302.1391 0.194785 + +# SampleName = Fonofos +# InChI = InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = KVGLBTYUCJYMND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030270000024756882 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0375 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000010000100100000100000001000000100000000000001000101100101000000000101001101000001000001000111001010100101111000000000000000000000000000 +62.9453 5.443496 +64.9784 0.324456 +80.9558 12.118672 +90.9765 0.451451 +94.9173 1.053794 +108.9871 79.449007 +111.0262 2.680031 +126.9977 100 +137.0184 6.215435 +140.9594 0.273821 +141.0134 0.713683 +145.0083 0.410899 +155.0289 0.827177 +170.9484 0.414395 +172.9643 1.467494 +185.0188 0.250278 +200.9955 2.751652 +203.0294 0.112573 + +# SampleName = Furalaxyl +# InChI = InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 +# InChIKey = CIEXPHRYOLIQQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010100000011011000000000000010100001000011011000000101110011001010111010101111111111000000000000000000000000000 +95.0129 8.099308 +206.1177 0.272775 +242.1177 96.461144 +270.1126 100 +302.1387 28.289588 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04917399999726513 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0234 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +63.0229 0.87281 +65.0386 0.471832 +66.0465 0.214536 +72.9839 0.363863 +74.9996 0.212471 +78.9943 0.933639 +79.0542 0.22093 +89.0386 21.506211 +90.0464 4.107743 +91.0542 0.342765 +94.9891 0.156204 +95.0491 0.13182 +98.9996 9.508087 +103.0543 0.157216 +105.0699 0.161162 +112.9998 4.318424 +121.0647 0.2449 +125.0153 44.566968 +127.0154 100 +145.0262 0.360005 +203.974 0.300291 +218.9975 0.187577 + +# SampleName = Azobenzol +# InChI = InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+ +# InChIKey = GAUZCKBSTZFWCT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +53.0386 0.215154 +55.0543 2.093022 +57.0335 0.491704 +57.0699 3.725728 +59.0491 0.203719 +65.0386 0.483569 +67.0542 4.190379 +69.0699 100 +71.0491 6.537157 +71.0855 3.053214 +72.0444 0.511657 +73.0284 1.155277 +73.0647 0.813264 +77.0385 1.262758 +79.0542 1.543491 +81.0699 6.429791 +83.0491 1.293149 +83.0855 14.389988 +85.0285 0.423976 +85.0648 3.637203 +87.0441 0.248998 +87.0804 0.274247 +89.0598 1.972302 +91.0542 0.320525 +92.0495 17.79642 +93.0699 4.936492 +95.0492 4.091877 +95.0855 7.269609 +97.0648 4.15876 +99.044 1.843908 +99.0804 2.271837 +100.0757 2.930077 +101.0597 0.998181 +105.0335 2.959125 +105.0448 5.928226 +105.0699 0.435834 +107.0856 7.36343 +109.0648 1.303164 +111.0441 9.307413 +111.0805 5.51626 +113.0597 0.978381 +115.0755 1.220088 +117.0698 0.242782 +119.0854 0.403984 +121.0648 0.903401 +123.0804 1.698669 +125.0597 1.699705 +127.0754 0.518871 +129.0695 0.25015 +130.0733 0.842619 +135.0805 1.920039 +139.0753 3.849632 +143.0856 0.498649 +163.0753 0.94868 +169.0887 0.282114 +182.0839 8.451901 +199.0866 6.34779 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04917399999726513 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0234 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +62.0151 0.810935 +63.023 10.390095 +64.0308 0.179545 +64.9786 0.740945 +65.0386 3.427154 +66.0464 1.266187 +72.9839 5.038864 +74.9996 1.808675 +78.9944 6.574267 +79.0542 0.419262 +89.0386 59.047938 +90.0464 22.283678 +91.0541 0.66667 +94.989 0.108615 +95.0491 0.601858 +96.9605 0.110492 +96.9839 0.531748 +97.0049 0.607434 +98.9996 34.732455 +103.0541 0.104952 +112.9998 27.610898 +125.0153 24.628006 +127.0155 100 +131.0106 0.308507 +145.0262 0.329107 +202.9659 0.424516 +203.9742 0.116189 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002825999985134331 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0089 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +88.0088 0.636457 +130.0172 0.602145 +131.0136 17.068139 +159.0084 2.387655 +174.0239 0.746366 +175.0204 53.338005 +193.0312 3.73491 +203.0154 67.42734 +221.0259 100 +231.0295 1.817433 + +# SampleName = Parathion +# InChI = InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 +# InChIKey = LCCNCVORNKJIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00617799997826296 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0403 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000100110100000001000000100000100000001000100100111000010010101110100101101010011010111011011111111111000000000000000000000000000 +64.9786 1.363225 +65.0385 1.915537 +66.0463 1.229353 +75.0228 0.951999 +76.0304 0.136064 +78.0338 0.828978 +79.0176 0.114574 +79.0543 0.119131 +80.0495 0.167869 +80.9734 0.114267 +82.0412 0.144633 +84.0028 0.217469 +92.0256 0.975476 +92.0494 1.177183 +93.0332 0.478077 +94.0412 100 +96.0027 0.260574 +96.9505 0.885612 +97.0106 0.75639 +98.0057 0.275358 +98.0185 0.524417 +98.984 3.271718 +105.0699 0.558461 +107.0493 0.254833 +108.0028 0.274066 +108.0444 0.254792 +109.0104 1.61482 +109.0284 0.644432 +110.0183 59.673349 +111.0439 1.564174 +114.9612 73.685932 +120.0569 0.210107 +121.0395 1.960633 +122.0235 0.209845 +123.0313 67.401304 +123.9976 1.390021 +125.0054 6.307285 +126.0132 4.192643 +127.0211 0.716639 +128.002 0.18525 +132.9717 1.077829 +137.0166 0.261632 +138.0008 1.886754 +139.0085 7.115333 +140.034 53.04355 +150.0296 2.261073 +153.9956 3.304153 +154.9713 1.128385 +155.9975 1.310587 +156.0112 22.380827 +170.9662 0.347807 +171.974 17.047128 +174.0075 18.45092 +184.9875 0.564298 +187.969 1.244479 +188.9769 3.107093 +189.9846 30.982864 +198.9724 0.233429 +204.9719 1.456581 +205.9797 3.029613 +216.9833 0.783767 +217.967 1.164975 +218.9748 7.967372 +220.0004 5.076657 +221.9746 0.926063 +235.9775 43.890265 +253.9879 2.84794 + +# SampleName = Enoxacin +# InChI = InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) +# InChIKey = IDYZIJYBMGIQMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04462399999738409 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1357 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000000000010010000000001110110100111010100000111110011010001101000101111001111010111111100111111101111111111111111000000000000000000000000000 +68.0496 0.411049 +70.0651 5.478321 +71.0605 0.127602 +135.0553 0.175018 +137.0511 0.686922 +145.0396 0.117023 +149.051 0.114134 +151.0303 0.390875 +155.0617 0.294287 +158.0715 0.143216 +163.0671 0.124187 +164.0617 0.159058 +165.046 0.56982 +172.0873 0.157533 +176.062 0.421532 +177.07 1.497802 +178.0539 1.287892 +178.0775 2.008637 +179.0497 1.030852 +179.0615 4.692936 +180.0568 2.537771 +185.0587 0.135926 +186.0663 3.634671 +187.0615 0.439129 +187.0741 0.173229 +188.0618 0.166365 +191.0616 0.359264 +191.0853 0.3483 +192.0568 1.182404 +192.0696 0.820892 +192.0932 0.153797 +193.0773 0.134955 +199.0615 0.178001 +199.0981 0.391425 +200.0692 1.130268 +201.0771 0.333899 +204.057 8.468191 +205.0647 20.271288 +206.0726 30.777317 +206.0843 2.272419 +207.0806 0.617041 +207.093 0.343966 +208.0881 1.795051 +209.0356 0.179051 +212.1056 0.181718 +213.077 0.362019 +214.0851 0.625608 +214.0975 0.461508 +215.093 0.184341 +215.1049 0.149226 +218.0966 0.145132 +219.0804 0.373849 +220.0883 1.755188 +221.096 0.298046 +224.0468 1.991846 +224.0583 0.159773 +227.0927 1.030498 +227.1289 0.546245 +228.1007 0.773563 +229.1086 5.532063 +230.073 0.299293 +232.0518 19.684252 +234.1038 20.118044 +237.0676 0.320803 +247.099 0.145933 +247.1357 0.343475 +250.0624 32.146834 +255.0875 0.860923 +255.1238 0.368542 +257.1397 2.210731 +258.0675 1.554486 +259.1358 0.459519 +264.0782 0.106135 +273.0981 1.157408 +275.094 3.509789 +275.1303 1.443889 +276.0783 2.858671 +277.1456 0.319322 +278.0937 1.12918 +283.1193 0.390098 +293.1045 8.581019 +301.1297 3.406612 +303.1246 4.473491 +321.1359 100 +323.1396 0.171091 + +# SampleName = Parathion +# InChI = InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 +# InChIKey = LCCNCVORNKJIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00617799997826296 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0403 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000100110100000001000000100000100000001000100100111000010010101110100101101010011010111011011111111111000000000000000000000000000 +76.0306 0.116468 +94.0412 0.477092 +96.9505 0.218567 +110.0184 0.178798 +114.9612 0.297684 +139.026 0.156833 +140.0339 0.615405 +156.0111 0.376231 +189.9845 0.506241 +235.9775 100 +253.9882 5.052493 +264.0088 63.595492 +268.0034 0.186268 +282.0192 0.444604 +292.04 27.218452 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03429200006621613 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0973 +# NumPeaks = 56 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +56.9804 0.550315 +58.9961 0.451776 +60.9753 0.212656 +65.0397 0.177534 +67.0302 0.136136 +71.9913 4.311987 +72.9753 0.859333 +72.9992 12.560977 +74.007 22.771652 +74.991 1.507743 +77.0396 0.103724 +83.0251 27.735932 +83.9913 6.046063 +86.007 8.875048 +89.0178 0.474536 +93.0346 100 +95.0251 2.453328 +95.0502 1.715049 +99.9863 13.196576 +102.0019 2.944009 +105.0346 0.183039 +111.0023 1.466351 +111.9863 2.597438 +117.0346 0.687785 +118.03 1.996924 +119.0503 4.76541 +120.0455 10.504449 +121.0294 0.141259 +123.0452 30.228184 +123.9987 0.164673 +125.0067 0.727813 +129.0129 40.402083 +131.0377 0.328118 +132.0217 15.838171 +133.0295 39.704671 +134.0609 0.196654 +137.0066 4.328996 +144.0454 3.100696 +145.0296 0.660001 +146.0249 0.484528 +146.0611 5.548161 +147.0324 0.200245 +148.0405 0.502252 +150.0144 0.44005 +150.056 0.12807 +151.0222 4.043238 +160.0407 0.327871 +162.0018 1.710272 +162.0562 0.716753 +163.0223 3.560476 +172.0404 10.695684 +173.0479 0.455213 +178.0327 0.631501 +188.0176 1.282794 +189.0668 0.18236 +206.0281 4.102392 + +# SampleName = Parathion +# InChI = InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 +# InChIKey = LCCNCVORNKJIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00617799997826296 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0403 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000100110100000001000000100000100000001000100100111000010010101110100101101010011010111011011111111111000000000000000000000000000 +62.9452 1.153775 +63.0229 1.357867 +64.0308 0.9006 +64.9787 7.541651 +65.0385 10.38733 +66.0464 11.711932 +68.0257 0.780833 +68.9792 0.220227 +74.015 0.169175 +75.0229 7.968494 +76.0306 0.70037 +77.0383 0.147825 +78.0337 0.196484 +78.0462 0.14671 +78.9401 0.426459 +79.0178 0.217717 +79.0542 0.141412 +81.0335 1.76503 +82.0412 0.519833 +84.0027 1.297126 +91.0542 0.386095 +92.0256 5.576525 +93.0335 0.749949 +94.0412 100 +95.049 1.105983 +96.0027 1.036382 +96.9506 0.528431 +97.0106 4.139746 +98.0184 0.555579 +98.9841 3.743121 +100.0071 0.810647 +107.0492 0.349931 +108.0027 1.298739 +109.0106 6.623697 +109.0283 3.561276 +110.0184 40.029155 +110.0361 3.014397 +111.0439 8.020573 +114.9612 52.819645 +120.0568 0.129509 +121.0395 8.112276 +122.9898 2.372807 +123.0313 44.434552 +123.9975 1.062151 +125.0054 7.759822 +126.0132 1.157728 +127.0212 0.684372 +128.0019 0.676405 +132.9719 0.939012 +137.0167 0.656549 +138.9943 2.827104 +139.0085 4.269299 +140.0341 3.484389 +150.0298 2.966028 +153.9954 0.142608 +154.9714 6.445369 +155.997 2.902952 +156.0112 0.471584 +170.9663 0.797088 +171.974 8.762385 +174.0075 7.773628 +184.9871 0.205568 +187.969 0.130426 +188.9769 0.775928 +189.9847 1.23635 +198.9728 0.406117 +200.9644 0.389655 +201.0053 0.154168 +202.9974 1.205592 +204.9717 0.122774 +205.9792 0.20051 +218.9745 0.657248 +221.9749 0.103929 +235.9775 0.145918 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +71.0855 2.660676 +118.0525 0.274855 +148.0629 0.111946 +149.0585 0.106769 +194.0561 2.674401 +195.0638 0.355662 +212.0666 100 +230.0778 0.153917 + +# SampleName = Dehydroepiandrosterone (DHEA) +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-USOAJAOKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2162 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +51.0228 0.401009 +57.0699 0.373631 +65.0386 3.296021 +67.0542 44.288519 +69.0699 11.837508 +71.0491 3.691525 +77.0383 0.682185 +78.0462 0.448413 +79.0542 59.091101 +81.0699 100 +83.0492 2.731168 +83.0855 4.663094 +85.0648 0.803208 +91.0542 99.208897 +93.0698 52.636521 +95.0491 11.875327 +95.0855 30.034709 +97.0648 19.258641 +103.0542 4.053741 +105.0699 99.020385 +107.0855 26.863875 +109.0648 4.377209 +109.1012 7.296029 +111.0804 0.543044 +115.0542 10.564567 +116.0621 4.544066 +117.0698 46.346594 +118.0777 1.354496 +119.0855 39.323173 +121.0648 0.752802 +121.1012 11.323374 +123.0804 2.94207 +128.062 16.146732 +129.0699 46.875688 +130.0777 13.529988 +131.0855 75.875835 +132.0933 0.761965 +133.1011 51.104252 +135.1168 10.251106 +141.0698 20.807189 +142.0778 34.630025 +143.0856 56.899626 +144.0934 11.897696 +145.1012 77.904817 +146.073 0.423864 +147.1168 27.698211 +149.0957 0.476168 +149.133 0.342194 +152.0613 0.525666 +153.0698 5.627823 +154.0779 7.017149 +155.0855 39.595636 +156.0934 19.033398 +157.1012 86.208513 +158.1092 3.348891 +159.1168 40.606864 +161.096 1.473175 +161.1326 2.017469 +163.1115 0.711524 +165.0696 0.436646 +167.0855 13.004819 +168.0934 12.435956 +169.1011 40.68191 +170.1089 5.900047 +171.1167 59.657989 +172.1244 4.056236 +173.1324 13.726438 +175.1481 0.540636 +181.1012 8.431752 +182.109 22.153403 +183.1169 43.261092 +184.1246 6.383755 +185.1325 22.065777 +187.1481 2.095397 +195.1169 4.646684 +196.1245 6.896242 +197.1324 34.79652 +198.1403 12.561412 +199.1486 2.276722 +209.1324 4.866094 +210.1402 1.719711 +211.1481 12.095448 +212.156 0.441552 +213.1637 28.183612 +223.1483 6.467562 +224.1559 1.727437 +225.1638 5.673808 +237.1639 0.750729 +238.1721 2.880474 +253.1951 2.89749 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 2.520033 +66.0464 0.374099 +77.0385 0.229543 +92.0495 46.385603 +93.0572 65.400663 +95.049 0.58608 +110.0601 0.307377 +128.062 0.931005 +129.0699 0.3203 +143.0856 1.573103 +152.0621 1.761516 +153.0698 4.937066 +154.065 0.407901 +155.0729 1.19702 +168.081 0.570786 +169.065 0.188822 +169.0891 1.726 +170.0964 100 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0586 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +57.0346 14.448093 +83.0139 1.281086 +93.0346 3.952867 +117.0347 100 +135.0008 3.372658 +145.0291 0.19691 +161.0244 7.633616 +239.0273 0.172092 +255.0211 0.195324 +283.0177 0.205809 +284.0248 0.351224 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 144 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +50.0153 0.518826 +51.023 0.396627 +52.0183 0.852515 +53.0023 2.861559 +53.0387 1.977496 +54.0339 0.495551 +56.0497 0.51664 +63.023 1.815148 +64.0182 0.536361 +64.0308 3.466632 +65.0261 2.611239 +65.0386 15.099995 +66.0339 15.579967 +66.0464 11.426089 +67.0179 0.775958 +67.0292 2.007272 +67.0417 11.945119 +67.0542 0.60079 +68.0131 2.178241 +68.0495 7.403448 +69.0083 1.592114 +69.0335 1.057482 +69.9923 2.747878 +71.0856 15.493274 +76.0182 3.110759 +76.0308 0.566914 +77.026 5.147778 +77.0385 0.463702 +78.0339 28.348044 +78.0464 2.914633 +79.0291 3.902421 +79.0417 4.457169 +79.0543 6.918223 +80.0495 36.924509 +81.0335 3.301654 +81.0574 7.899894 +82.0288 0.781114 +82.0415 1.110443 +82.0652 0.491025 +83.0365 0.373587 +83.0492 0.516629 +90.0339 4.279182 +90.0464 0.459479 +91.0417 100 +92.0369 6.317249 +92.0495 40.377709 +93.0083 1.480508 +93.0447 7.481373 +93.0573 8.367983 +94.0287 4.46849 +94.0414 2.488846 +94.0526 6.198879 +94.0652 0.53718 +95.0365 0.575262 +95.0493 4.178482 +95.0605 1.997706 +96.0444 15.758607 +96.057 5.562361 +97.0523 0.63093 +98.0601 2.614105 +103.0292 5.22515 +103.0417 19.799572 +104.037 4.994535 +104.0495 8.625994 +105.0448 22.723839 +106.0288 5.613787 +106.0413 0.61631 +106.0527 4.580486 +106.0651 10.247748 +107.0241 2.151906 +107.0366 2.544958 +107.0604 10.721346 +108.0444 14.141931 +108.0682 1.894807 +109.0397 4.326761 +109.0522 10.522463 +110.0601 8.626412 +112.0392 0.522691 +116.0494 0.900951 +117.0448 17.413475 +117.0572 3.346362 +118.0525 58.539346 +118.0649 5.414495 +119.0604 84.2029 +120.0192 4.279589 +120.0444 18.654873 +120.0555 4.335718 +120.0683 5.80263 +121.0033 4.432351 +121.0397 11.755286 +121.0522 1.924461 +122.0475 9.483161 +122.06 1.564115 +123.0552 2.038329 +124.0395 2.850001 +126.055 12.361973 +129.0448 10.231076 +130.0401 5.621751 +130.0527 19.590175 +131.0241 2.385427 +131.0479 7.668399 +131.0605 22.790644 +132.0319 1.766897 +132.0556 9.248199 +133.0397 8.551228 +133.0639 0.754528 +134.0351 0.556837 +134.0475 2.072911 +134.06 5.92001 +134.0714 0.53128 +135.0553 18.619873 +136.0268 0.503804 +136.0396 1.835576 +136.0632 5.408869 +137.071 2.534664 +138.0297 4.29951 +138.055 0.571746 +139.0503 0.684471 +145.0398 5.145031 +146.0475 1.715321 +147.0554 51.59994 +148.0509 4.894424 +148.0632 84.410374 +149.0585 39.064555 +149.071 3.43911 +150.0424 2.313018 +150.0661 4.844908 +151.0504 3.533869 +159.0428 0.531549 +160.0506 17.785101 +162.03 0.852928 +163.0503 23.012767 +164.0581 10.153601 +165.066 13.080452 +166.0612 3.721203 +166.0735 4.10835 +176.0456 9.264949 +177.0534 50.299485 +178.0612 55.64127 +179.0453 9.970468 +181.0606 1.567433 +194.0561 75.077182 +195.064 47.662459 +212.0668 26.377109 + +# SampleName = Fluazifop-butyl +# InChI = InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 +# InChIKey = VAIZTNZGPYBOGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018780000004881003 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1417 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000111110111111100101011100001010011010011111011011111101111111000000000000000000000000000 +53.9976 0.13059 +55.018 0.178335 +57.07 1.926196 +63.0231 0.126479 +64.0308 0.157536 +65.0387 20.532209 +73.0285 0.561198 +75.0229 1.059452 +79.0543 0.265992 +81.0338 0.136076 +91.0544 100 +92.0258 0.575917 +92.0622 0.214237 +93.0336 2.124654 +93.0703 0.151435 +94.0415 0.902964 +95.0494 1.127086 +103.0544 0.511592 +104.013 0.184099 +107.0493 0.547188 +109.0287 0.196278 +109.065 1.866396 +110.0361 0.227243 +111.0443 3.654379 +117.0574 0.236511 +118.0652 0.575649 +119.0493 5.525658 +119.0605 0.517246 +120.0445 0.288521 +120.0571 0.932564 +121.0286 2.153987 +121.0398 0.152592 +121.065 0.861053 +130.0656 0.356948 +131.0493 1.082926 +135.0445 0.123826 +140.0496 0.150422 +141.0575 6.217421 +144.0261 0.488735 +145.0336 0.209893 +146.0216 1.164642 +147.0293 2.886592 +148.0372 0.557656 +152.0433 0.14286 +157.0889 0.818374 +158.0603 2.115945 +159.0482 0.210089 +161.0452 0.272559 +163.0244 1.018282 +164.032 14.843174 +167.0733 1.935348 +168.0446 0.778652 +169.0523 1.701513 +170.0603 0.259214 +172.0373 0.70676 +178.0475 0.22263 +179.0191 5.52656 +180.0384 0.819396 +181.046 0.162004 +183.0421 0.352309 +185.045 1.057967 +185.0839 0.17337 +186.0527 1.114423 +186.0715 0.613275 +188.0432 0.153094 +188.0509 1.743847 +190.0467 3.470202 +196.0563 0.155135 +198.0529 3.887401 +199.0609 0.278678 +200.0321 0.186976 +200.0443 0.183795 +201.041 0.248125 +202.0474 0.212559 +207.0494 0.798598 +208.0576 0.439311 +209.0451 1.023964 +210.0529 2.284915 +211.0607 3.268487 +212.0699 1.022337 +213.0791 0.669016 +214.0482 0.189991 +214.0669 0.496315 +216.0462 0.196186 +218.0417 8.185305 +222.0533 0.145326 +226.0476 1.82086 +226.0842 1.977411 +227.0557 23.569503 +228.0638 0.220444 +234.0357 0.140016 +234.0727 0.130784 +235.0608 1.711186 +236.0685 2.031607 +237.0395 0.181441 +238.0479 71.435215 +239.0556 0.565928 +240.0633 0.577687 +254.0428 32.284801 +254.0789 7.285411 +255.0506 1.842789 +256.0584 5.437688 +264.0635 0.575552 +267.0507 0.506833 +282.0742 2.724289 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 10.770083 +66.0464 2.409778 +77.0384 0.290251 +92.0495 23.857579 +93.0572 100 +95.0491 1.367736 +105.0446 0.239808 +110.0601 0.233341 +115.0541 0.197368 +128.062 1.298285 +129.0698 0.187992 +143.0856 0.341861 +152.062 4.908189 +153.0698 2.124068 +154.0651 0.482488 +154.0779 0.155119 +155.0604 0.194159 +155.073 0.307395 +168.0809 0.755412 +169.0649 0.526786 +169.0889 1.428044 +170.0964 5.354508 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 149 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +50.0153 1.888529 +51.023 0.821023 +52.0183 2.478432 +53.0023 3.297392 +53.0387 3.291476 +53.9976 0.581262 +54.0339 0.654153 +56.0496 0.636369 +63.023 6.433446 +64.0182 2.098008 +64.0308 6.604124 +65.0261 2.890403 +65.0386 45.100765 +66.0213 1.960075 +66.0339 17.880365 +66.0464 18.417356 +67.0179 1.703566 +67.0291 2.583757 +67.0417 12.297796 +67.0543 2.794246 +68.0132 2.418312 +68.0495 6.043268 +69.0083 0.637627 +69.0335 0.658448 +69.9924 2.689434 +70.0652 0.464585 +71.0855 6.137685 +76.0182 3.89579 +76.0307 1.616906 +77.026 9.973478 +77.0387 2.180475 +78.0339 37.026908 +78.0464 4.221494 +79.0291 4.299722 +79.0417 5.727356 +79.0543 10.841274 +80.0495 38.218382 +81.0335 5.763595 +81.0448 0.696793 +81.0574 6.035286 +82.0289 0.505282 +82.0413 1.718154 +82.0653 0.720325 +83.0366 0.415469 +83.0492 0.715668 +84.0446 0.516126 +89.0385 4.063712 +90.0339 11.580769 +90.0464 3.455274 +91.0417 92.474414 +91.0543 8.630397 +92.0369 6.369759 +92.0495 78.129535 +93.0085 3.010434 +93.0334 0.970182 +93.0447 9.703093 +93.0573 11.419662 +94.0288 6.987927 +94.0413 2.613292 +94.0525 3.605203 +94.0651 4.979733 +95.0364 0.920648 +95.0492 14.1249 +95.0604 2.799073 +96.0444 14.210041 +96.057 6.508328 +98.0601 1.786907 +102.0339 0.990099 +103.0292 3.847514 +103.0417 36.958135 +104.0369 8.161456 +104.0495 21.552656 +105.0448 38.689173 +106.0288 6.978343 +106.0414 0.668276 +106.0525 5.652594 +106.0652 8.197277 +107.024 0.593042 +107.0366 2.458333 +107.0605 7.955372 +108.0444 8.8405 +108.0681 0.899575 +109.0396 4.653387 +109.0522 7.973969 +110.0601 14.428544 +116.0495 3.709825 +117.0448 17.931797 +117.0574 5.325761 +118.0525 24.593888 +118.065 11.679457 +119.0604 100 +120.0194 6.075858 +120.0444 21.190235 +120.0557 3.308655 +120.0682 14.379539 +121.0033 0.910395 +121.0396 9.80664 +121.0521 2.655606 +121.0638 0.561558 +121.076 0.684004 +122.0474 9.560209 +122.0601 2.662607 +123.0552 1.026859 +124.0391 0.718274 +126.055 5.925265 +129.0448 20.082568 +130.0401 8.938418 +130.0526 14.545977 +131.0478 4.661962 +131.0604 34.689346 +132.0317 1.255972 +132.0556 14.190243 +133.0396 9.711803 +133.0634 3.338523 +134.0351 0.582652 +134.0475 0.756636 +134.0602 2.814252 +134.0713 0.747033 +135.0553 15.023823 +136.0268 0.922444 +136.0394 4.863961 +136.0632 1.857349 +137.0711 2.150089 +138.0299 7.776254 +138.0552 0.551009 +145.0396 3.180806 +146.0471 0.71563 +147.0554 37.954106 +148.0509 3.641107 +148.0631 72.804751 +149.0585 17.681811 +149.071 5.287068 +150.0427 3.180817 +150.0662 4.366804 +151.0502 5.926524 +160.0506 14.658021 +162.0299 2.119122 +163.0503 31.366506 +164.0579 3.847537 +165.066 4.302832 +166.061 0.98536 +166.0737 0.473038 +176.0456 7.473856 +177.0534 20.46228 +178.0612 31.769528 +179.0453 3.774807 +194.0561 13.519788 +195.0641 11.259536 +212.0667 0.751389 + +# SampleName = Spiramycin +# InChI = InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 +# InChIKey = ACTOXUHEUCPTEW-BTKFSUNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018952000004901493 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.5213 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010100000000110011001010111010010001001100110101011001110011100110111110111111010111111110111000000000000000000000000000 +116.0706 100 +117.0698 3.03967 +119.0854 3.394698 +124.112 5.55982 +126.0913 9.273906 +127.0754 6.601944 +127.0993 5.203421 +128.1072 4.922757 +129.0699 4.441276 +130.086 2.873465 +131.0857 5.575584 +132.1021 6.175293 +142.1227 93.895301 +143.0854 2.97216 +155.0854 5.516298 +156.102 17.986142 +159.1166 3.565015 +174.1123 40.69628 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0349919999962367 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1121 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +53.0022 0.222335 +53.0387 0.252705 +55.0179 0.241997 +65.0385 7.041659 +68.997 4.59915 +77.0384 3.254199 +79.0542 0.538064 +89.0385 0.922758 +91.0541 12.477189 +93.0334 5.291852 +95.0491 38.369179 +102.0461 0.803879 +103.0542 13.816734 +105.0335 2.190139 +105.0447 3.842347 +105.0698 1.007212 +107.049 0.743801 +111.044 4.8644 +115.0541 0.714657 +119.049 2.23069 +121.0283 95.209959 +128.0619 3.421817 +129.0332 2.54628 +129.0698 13.246291 +130.0413 1.734122 +131.0491 16.688507 +139.0389 3.993841 +141.0697 0.780536 +143.0854 0.320697 +145.0285 2.438217 +145.0647 0.427711 +147.0803 5.536552 +152.062 2.765071 +153.0698 4.301366 +154.0778 1.267098 +155.0854 53.268264 +157.0283 4.477896 +163.0388 100 +165.0697 8.133162 +166.0776 1.285945 +167.0854 15.196312 +171.08 1.122577 +175.0388 4.065634 +176.0614 0.293877 +177.0697 2.134147 +178.0775 10.880848 +179.0854 3.346888 +181.0645 1.594648 +183.0804 31.06167 +189.0546 1.746249 +191.0337 70.48845 +193.0762 0.213156 +194.0729 0.304847 +195.0803 3.795236 +205.0647 7.47797 +206.0728 0.304082 +207.08 0.95553 +223.0753 22.573782 +233.0596 8.26908 +234.0673 0.868894 +249.0544 2.705099 +251.0701 26.206938 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0976 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 17.756755 +83.0139 1.334265 +93.0346 2.138341 +101.0397 0.178901 +108.0219 0.101227 +117.0348 21.3609 +119.0502 0.39991 +130.0424 0.454988 +133.066 1.447294 +135.0455 0.145258 +157.0661 1.299725 +161.0245 88.160613 +187.0766 0.433629 +193.0659 0.105053 +195.0818 0.673388 +205.0658 0.161321 +206.0737 3.449612 +219.0816 0.28083 +221.0612 0.913305 +221.0974 0.97365 +222.0687 1.057006 +223.0765 4.074266 +245.0974 0.132084 +247.0765 0.183316 +248.0844 0.311721 +250.0637 100 +261.0921 1.014066 +263.1084 0.160817 +282.0538 0.395462 +289.0872 0.373614 +307.0978 4.662976 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016558000027089292 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.0856 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +59.0492 4.550255 +64.9787 1.53381 +71.0491 0.309977 +82.9892 0.407873 +105.01 0.168831 +112.9998 6.142064 +119.035 0.189209 +132.0556 0.365984 +134.0713 0.379429 +135.0536 0.425277 +136.0618 26.849271 +137.0457 0.180524 +148.0618 1.654747 +149.0823 0.927914 +152.0818 0.395929 +153.0311 2.347978 +159.0665 10.141162 +167.0928 0.100734 +176.0931 100 +177.077 3.116687 +190.1084 0.204934 +192.0883 0.298973 +194.1037 1.131733 +206.1037 25.218078 +212.0334 0.284249 +222.0981 0.179904 +230.0433 0.209103 +240.0644 11.312922 +252.0645 2.251569 +270.075 21.240241 +288.0855 32.127771 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03369200004499362 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.1139 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +56.0493 0.119042 +57.0445 0.749226 +58.0525 0.668688 +71.0603 1.114662 +72.0443 0.899008 +72.0555 0.355617 +72.0807 0.911629 +73.0634 14.461501 +74.0712 2.712578 +83.0491 0.306824 +86.0712 2.029824 +87.079 39.396051 +98.0712 0.454499 +99.0791 0.562184 +99.0916 0.453847 +100.0868 19.392614 +101.0947 1.915656 +112.0869 9.57612 +113.0947 48.576513 +114.1024 52.22546 +119.0688 0.409025 +126.1025 0.302747 +127.0867 0.557047 +127.1103 4.93979 +128.0818 1.262867 +128.1182 6.943308 +129.0896 100 +129.1257 10.194066 +141.1021 0.704423 +144.1131 0.229129 +145.0845 2.524654 +145.1212 0.351905 +156.1131 3.229697 +157.1209 18.51633 +161.1158 0.663795 +172.1079 0.486624 +173.1158 2.558369 +203.1137 17.193851 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016558000027089292 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.0856 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +59.0491 0.360686 +112.9998 0.566542 +135.0536 0.155323 +136.0618 3.817359 +153.0311 0.468038 +159.0663 0.392223 +176.0931 13.573661 +194.1035 0.284312 +206.1037 4.606608 +240.0644 1.148996 +252.0648 0.233308 +270.0751 11.725195 +288.0855 100 + +# SampleName = Buflomedil +# InChI = InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 +# InChIKey = OWYLAEYXIQKAOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034279999965747265 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1856 +# NumPeaks = 118 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110010001001000100000000001110000100110001111001000011011011011111011111111111111000000000000000000000000000 +65.0384 0.204075 +67.0541 0.186214 +68.0494 0.354777 +69.0334 10.069735 +70.065 10.71104 +71.049 4.563694 +72.0807 2.82223 +77.0383 0.168715 +78.0463 0.148447 +79.0542 1.616397 +81.0333 0.199203 +81.0697 0.135054 +83.0491 0.24096 +84.0807 1.513143 +86.0599 1.447416 +91.0541 3.990735 +93.0331 0.156648 +93.0698 0.412734 +95.049 1.37217 +96.0568 0.578771 +96.0805 0.194928 +97.0884 0.418654 +98.0599 9.230005 +103.0541 1.400858 +105.0445 0.206794 +105.0698 3.935819 +106.0413 0.111402 +107.049 0.484776 +108.0568 1.053899 +108.0804 0.238184 +109.0282 0.125744 +109.0647 2.067186 +110.0962 0.153168 +112.1119 0.398006 +115.0539 0.566081 +117.0698 0.746627 +119.0491 0.889316 +120.0569 0.881722 +121.0646 6.974879 +122.0359 0.568932 +122.0962 0.187073 +123.0437 0.529442 +123.0803 3.533732 +124.0515 0.440104 +125.0596 0.634157 +129.0699 0.132099 +131.049 0.327843 +133.0284 0.135177 +133.0647 0.783666 +134.0724 0.379877 +135.044 1.349252 +135.0804 1.989352 +136.0518 6.075468 +137.0233 0.722849 +137.0596 2.308726 +138.0674 0.602628 +139.0752 8.650884 +140.1068 7.17365 +144.0567 0.122769 +145.0646 0.659162 +146.0723 0.794805 +147.0438 0.485957 +147.0804 1.156834 +148.0515 0.201537 +148.0881 0.333807 +149.0597 0.775953 +149.0708 0.50634 +149.096 0.19632 +150.0313 0.19697 +150.0675 1.416427 +151.039 1.056301 +151.0753 4.492168 +152.0466 8.21942 +153.0545 0.506694 +153.0907 0.501538 +154.0623 0.202413 +155.0337 1.551429 +155.0701 0.771037 +159.0804 0.130731 +161.0594 1.00648 +162.0673 0.674581 +163.0388 1.447402 +163.0751 1.225178 +164.0829 0.448269 +165.0544 2.381673 +165.0908 3.233738 +166.0623 0.149989 +167.0701 1.660675 +168.0415 0.186615 +168.0779 1.042008 +169.0495 0.198318 +169.0857 1.326878 +175.0754 1.078481 +176.0465 0.468393 +176.0829 0.16863 +177.0544 1.203747 +177.0909 2.386392 +178.0622 4.780145 +178.0987 1.246281 +179.07 1.492303 +179.1066 0.405851 +180.0415 13.193049 +180.0778 0.959361 +181.0857 20.596735 +189.0545 2.42234 +191.0701 12.192463 +192.0779 0.172829 +193.0853 0.247828 +194.0937 0.735129 +195.065 100 +195.101 7.566246 +198.0521 3.541654 +204.0779 3.881831 +207.1014 0.143448 +209.1171 0.705805 +219.1015 0.19046 +222.0885 0.7107 +237.1119 8.524253 + +# SampleName = 1,3-Dimethylpteridine-2,4-dione +# InChI = InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3 +# InChIKey = LMXZVISHHDYBFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.072 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110000100010011010110010001100010100001001110000100000001110000111100111000101011111111000000000000000000000000000 +81.0446 0.115281 +108.0555 0.239653 +122.0712 0.10145 +149.0822 0.448475 +193.0719 100 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016558000027089292 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.0856 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +53.0023 1.430515 +55.0291 1.337796 +58.0652 1.009573 +59.0492 30.182601 +64.9787 44.632441 +67.0291 2.191627 +68.0495 6.003825 +71.0491 1.631174 +78.0338 2.087817 +80.0495 2.392339 +82.04 9.683427 +82.9892 5.59 +87.044 0.37485 +92.0242 3.225662 +94.04 6.067894 +94.9891 0.396852 +95.0604 3.200168 +95.9972 1.25211 +96.0444 1.43525 +97.0049 0.820166 +104.0244 1.984017 +105.01 1.915993 +105.0448 15.864473 +106.04 1.007263 +107.0603 2.719544 +108.0431 8.875501 +108.0556 1.242842 +109.0509 8.22314 +112.0505 1.066726 +112.9998 13.591777 +119.0353 23.86823 +121.0509 7.498944 +122.0712 5.999512 +125.0708 1.398146 +131.0353 7.452338 +132.0557 31.344897 +133.0508 2.736002 +134.0587 3.824555 +134.0713 5.014496 +135.054 25.515641 +136.0618 93.430493 +137.0458 19.879495 +148.0618 18.803102 +149.0459 31.293623 +149.0695 1.729369 +149.0822 16.617563 +150.0663 3.496678 +152.0818 4.03868 +158.0585 0.245545 +159.0666 100 +161.0696 4.847553 +162.0774 3.186628 +166.0726 0.381349 +174.0776 1.178637 +176.0931 92.233568 +177.0771 40.01522 +182.0227 0.864414 +188.0927 0.220346 +192.0879 1.965925 +206.1036 0.335813 +212.0336 0.302481 +240.0644 1.676139 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035441999955310166 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0711 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +62.9641 0.692608 +78.9591 0.167327 +80.9747 0.92051 +110.9853 3.736282 +134.0472 12.858391 +151.0165 6.824754 +286.0709 100 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035441999955310166 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0711 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +62.9641 7.099028 +78.959 1.257466 +80.9747 11.326465 +92.0253 0.21714 +92.9747 0.490425 +107.0365 0.709262 +110.9853 20.045604 +134.0472 100 +151.0165 30.773659 +268.0603 0.310743 +286.0709 56.972461 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035441999955310166 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0711 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +62.9641 21.226084 +65.0145 0.166019 +78.9591 4.263281 +80.9747 10.553233 +92.0254 1.365805 +92.9747 0.994671 +107.0364 7.133687 +110.9853 3.642652 +134.0472 100 +151.0165 7.65299 +286.0709 0.192765 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035441999955310166 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0711 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +62.9641 14.718632 +78.9591 2.783538 +80.9747 12.256315 +92.0254 0.630007 +92.9747 0.965355 +107.0364 2.721616 +110.9853 7.551321 +134.0473 100 +151.0165 13.242784 +286.071 1.701162 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035441999955310166 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0711 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +62.9641 33.09183 +65.0145 0.627257 +68.0255 0.259699 +78.9591 7.716943 +80.0253 0.271055 +80.9747 7.922973 +92.0254 5.041627 +92.9747 1.065746 +93.9825 0.302689 +107.0364 22.791621 +110.9853 1.484492 +134.0472 100 +151.0165 3.529553 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03360000002317065 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.05 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +58.0087 0.288018 +60.0244 0.18113 +61.0106 2.096044 +73.0106 7.267468 +74.9899 0.709183 +85.0196 0.607977 +87.0353 4.767323 +91.0212 0.151545 +101.0055 2.311641 +112.0305 1.132487 +113.0145 11.391007 +130.0412 100 +131.0249 0.712434 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1849 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +51.023 0.205155 +53.0023 0.733339 +53.0387 0.942636 +55.0179 0.392769 +55.0543 0.675821 +59.0493 0.249098 +65.0386 2.773324 +67.0542 15.096548 +69.0335 0.283855 +69.0699 1.388632 +71.0491 1.303734 +77.0386 2.634571 +79.0542 26.324457 +81.0335 1.512804 +81.0699 8.829485 +83.0491 0.305587 +91.0542 31.001547 +93.0699 8.273219 +95.0491 28.711637 +95.0855 4.403952 +97.0648 0.957191 +103.0542 8.478851 +105.0447 6.471516 +105.0699 22.507889 +107.0491 100 +109.0647 0.960052 +109.1012 5.372812 +111.0803 0.218607 +115.0542 10.196585 +116.062 4.030305 +117.0698 6.355675 +118.0775 0.272637 +119.0492 0.246036 +119.0855 4.029603 +121.0647 4.325654 +123.0805 0.340545 +128.062 7.213915 +129.0699 8.900405 +130.0777 1.733393 +131.0493 3.518458 +131.0855 5.80089 +132.0571 2.204536 +133.0648 11.647705 +133.1013 1.039604 +134.068 1.333196 +135.0802 0.214993 +137.0961 1.250958 +141.0698 4.956754 +142.0778 1.692914 +143.0857 2.159715 +144.057 6.855803 +144.0936 0.413448 +145.0648 6.036185 +145.1012 0.490039 +146.0681 0.779289 +147.0804 1.914206 +152.0622 1.672838 +153.07 1.885196 +154.0779 0.60071 +155.0604 1.222927 +155.0855 0.944668 +156.0934 0.338588 +157.0648 7.915559 +157.1013 0.68616 +159.0805 4.799205 +165.0701 3.779853 +166.078 0.662696 +167.0856 0.873874 +169.0648 0.732863 +169.0763 0.919924 +170.0732 0.240691 +171.0807 1.178709 +172.0838 0.275172 +177.0699 0.269425 +178.0778 1.276782 +179.0856 1.285766 +181.0648 2.779221 +182.0733 1.371492 +183.0807 1.919802 +189.0703 0.304684 +191.0856 0.384914 +193.1012 0.307018 +194.0727 1.364791 +195.0809 1.293069 +196.0887 0.251933 +197.0963 0.356406 +199.108 0.185731 +207.0807 0.48512 +208.0882 0.671956 +209.0959 0.815527 +214.1309 0.226612 +221.0958 0.308574 +223.0273 1.0977 +225.0431 1.023192 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 187 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +56.0496 2.086238 +58.0652 40.659107 +67.0543 1.079576 +68.0494 0.25577 +69.0699 1.169094 +70.0651 26.722494 +71.0729 1.084516 +72.0807 15.5852 +82.0651 4.237719 +83.0604 0.573569 +84.0807 2.714753 +85.0886 0.418036 +97.0759 0.310132 +98.084 0.299278 +104.0493 0.531927 +120.0442 0.341177 +122.0399 10.123122 +124.0555 0.302214 +129.0447 0.395216 +130.0289 0.396821 +130.0649 0.27638 +132.0441 0.467403 +134.0403 0.289061 +135.0478 0.542016 +137.0511 0.286221 +138.0349 1.150473 +143.0603 0.620011 +144.0447 0.567044 +144.0807 1.319743 +145.0396 0.542976 +145.0761 0.306318 +146.06 1.141669 +147.0553 0.326632 +148.0393 1.261999 +148.0557 1.880147 +149.051 1.707788 +150.035 13.367246 +151.0427 3.056089 +152.0506 1.469438 +155.0603 0.439027 +156.068 0.521113 +157.0399 2.522569 +157.0761 1.078514 +158.0236 5.631426 +158.0599 0.518541 +159.0554 0.494751 +160.0393 1.614038 +160.0558 3.557419 +161.051 0.526259 +162.0348 0.463526 +162.059 0.430063 +162.0712 1.051973 +163.0302 0.416718 +163.0427 1.411464 +163.0665 1.608752 +164.0506 2.65555 +165.0219 0.549497 +165.0459 4.97499 +166.0299 0.620098 +170.06 1.209571 +171.0552 10.327722 +172.0561 0.367128 +172.0632 0.544527 +172.0758 0.475668 +173.0709 1.778977 +174.0712 0.319472 +175.0301 0.444804 +175.0498 1.081283 +175.0668 0.644581 +176.0508 2.056584 +176.0748 0.770694 +177.0458 1.208903 +177.0582 0.605897 +177.0823 0.280141 +178.0298 19.370061 +178.0659 1.043997 +179.0376 28.491508 +179.0611 2.964528 +180.0455 9.840641 +184.0631 2.079189 +185.0347 0.458768 +185.0711 1.994669 +188.0506 9.945375 +189.0458 1.469676 +190.0297 0.625226 +190.0534 1.290655 +190.0663 1.632239 +191.0378 3.584864 +191.0617 3.880428 +192.0454 13.285143 +193.0168 1.449616 +193.0408 25.553639 +194.0248 13.405326 +194.0485 12.77121 +194.0612 8.214133 +195.0562 4.773471 +196.0406 0.772275 +196.0761 0.382623 +197.071 1.197207 +198.0788 0.542575 +199.0501 14.369347 +200.0502 0.437178 +200.058 4.527809 +200.0711 0.343928 +201.0579 1.183379 +201.0659 4.639807 +202.0536 1.126883 +202.0661 4.24174 +203.0248 0.653808 +203.0376 4.034535 +203.0614 9.91448 +204.0334 1.202649 +204.0455 10.97173 +204.0693 1.545248 +204.082 1.256599 +205.0408 56.567431 +205.0771 24.473452 +206.0487 4.279082 +206.0604 1.932532 +207.0563 5.08937 +211.0509 0.311767 +211.0866 1.068287 +213.0659 1.447491 +215.0619 2.668449 +216.0456 1.123601 +216.0693 1.196623 +217.0411 4.445292 +217.0775 0.636794 +218.0487 6.256943 +218.0611 4.720858 +218.0849 0.51074 +219.0565 64.98673 +219.0682 4.446859 +220.0642 7.128873 +220.0766 1.918417 +221.072 91.011177 +225.0659 0.42651 +226.0738 1.125145 +226.0971 0.627663 +229.0774 1.260051 +231.0565 7.234675 +231.0931 1.489597 +232.0644 2.538445 +232.0767 1.606003 +233.0721 7.213363 +233.0845 2.685494 +233.1085 0.44431 +234.0798 3.535649 +234.0927 1.394661 +235.0876 1.844878 +238.0605 0.29867 +238.0967 0.418028 +239.1045 0.337415 +240.0764 1.511727 +240.1129 0.7676 +241.0969 3.552458 +243.0931 1.331036 +244.0769 1.821617 +245.0721 8.438822 +246.0799 1.765412 +247.0877 12.73611 +249.0306 1.074271 +253.0849 0.567539 +253.0973 0.363234 +253.1208 4.843801 +254.0925 1.22011 +255.1004 2.247801 +258.0673 0.594002 +261.1033 100 +268.1079 1.468288 +268.1447 1.385216 +270.1232 0.312534 +273.0897 0.580619 +273.1035 1.418518 +275.1189 0.634114 +285.0865 0.600289 +286.0616 1.699421 +286.0981 1.331554 +286.1184 2.520608 +287.0693 0.342714 +301.0859 3.525519 +301.1221 6.054316 +305.093 0.471837 +314.1135 0.43745 +316.1097 0.59763 +318.1614 0.402211 +362.1511 1.699307 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014307999975926577 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0993 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +55.0301 2.046468 +58.0299 0.117376 +61.0043 100 +66.0349 2.027229 +67.0302 0.314545 +68.0506 9.254776 +73.0407 3.951744 +80.0506 1.015289 +81.0459 0.138288 +82.0299 0.832121 +82.0663 0.74836 +92.0507 0.103482 +98.0612 1.039094 +100.0769 1.220579 +109.0772 6.091572 +110.0612 0.529684 +111.0928 0.638045 +117.0419 0.649785 +121.0772 0.225502 +124.0882 0.100125 +125.072 0.148324 +127.0877 0.186255 +139.0878 3.829798 +157.0981 1.921224 +171.0886 0.774034 +201.0993 60.704226 + +# SampleName = Buflomedil +# InChI = InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 +# InChIKey = OWYLAEYXIQKAOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034279999965747265 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1856 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110010001001000100000000001110000100110001111001000011011011011111011111111111111000000000000000000000000000 +69.0334 3.207103 +70.065 7.203585 +71.049 3.223539 +72.0807 1.223623 +84.0806 0.246303 +86.06 0.74741 +98.0599 9.656147 +105.0698 0.118448 +112.1119 0.263259 +121.0647 0.325915 +123.0803 0.316265 +136.0517 0.301598 +137.0594 0.328918 +139.0751 0.508342 +140.1068 36.782047 +147.0802 0.322365 +151.0754 0.677579 +152.0466 0.111079 +165.0547 0.133899 +165.0906 0.529893 +167.0702 1.19431 +168.078 0.368155 +169.0856 0.361415 +175.0753 0.105876 +177.0908 2.902448 +178.0622 1.398399 +178.0986 0.992514 +179.0703 0.468199 +179.1065 0.438656 +180.0418 0.503366 +180.0784 0.101325 +181.0857 14.035245 +189.0913 0.105898 +191.07 1.495107 +191.1064 0.254543 +193.0856 0.111791 +194.0935 0.254447 +195.065 45.735248 +195.1012 6.497511 +204.078 1.317593 +207.1012 0.64754 +209.117 2.395603 +219.1013 0.46016 +221.1168 0.922148 +222.0884 1.319015 +237.1119 100 +290.1744 0.666725 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030608000031406846 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0466 +# NumPeaks = 75 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +57.9873 0.479405 +58.9951 1.784451 +60.984 1.191338 +63.0228 0.144275 +65.0386 0.522574 +66.0464 4.170892 +67.0417 0.174384 +68.0257 0.216773 +70.0287 2.40898 +72.9981 1.751955 +74.0059 3.139621 +79.0543 38.159335 +86.0059 9.729879 +87.9949 5.876714 +89.0386 1.879385 +90.0105 0.675634 +90.0464 8.940198 +91.0542 25.948374 +93.0447 1.381344 +94.0413 0.264181 +95.0491 1.51272 +98.006 0.195448 +99.9853 0.878346 +100.0215 0.235467 +102.0105 0.362106 +103.0543 2.517896 +104.0495 0.275338 +104.9561 0.446995 +105.0449 0.255401 +106.0652 100 +107.0492 0.67798 +108.0569 0.910401 +110.006 0.602739 +114.0008 12.502736 +115.0542 0.732733 +116.0495 0.226977 +117.0573 17.44935 +118.0413 58.487579 +118.0651 38.541967 +119.0491 3.672238 +120.0808 0.232012 +121.0106 4.49091 +122.0364 0.283403 +123.0263 9.006076 +128.0496 1.415651 +129.0214 1.132021 +130.0652 2.750678 +131.0492 0.295359 +132.0445 0.160245 +132.0807 0.139541 +134.0601 0.257373 +135.0263 0.99701 +136.0218 0.511915 +137.017 0.230942 +137.0421 1.107648 +143.9669 0.145225 +146.0601 9.118941 +147.0264 2.457873 +150.0374 3.031189 +155.0008 0.238232 +158.0004 0.756873 +158.0599 0.871848 +159.068 0.516174 +162.0372 5.222946 +164.0531 0.902132 +173.0297 0.621035 +174.0372 3.426229 +174.0549 1.238154 +177.9725 6.730357 +181.0761 0.170299 +182.0841 0.268054 +190.0322 0.720602 +191.0401 0.578178 +198.0375 0.191431 +209.0726 0.143498 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018564000015430793 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1496 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +106.0424 0.166617 +120.0584 0.202507 +121.0659 100 +127.0762 0.198505 + +# SampleName = Spiramycin +# InChI = InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 +# InChIKey = ACTOXUHEUCPTEW-BTKFSUNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018952000004901493 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.5213 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010100000000110011001010111010010001001100110101011001110011100110111110111111010111111110111000000000000000000000000000 +83.0491 0.446183 +101.0597 0.829987 +127.0753 0.903638 +132.1017 0.314296 +142.1226 4.785978 +145.0859 1.903908 +158.1174 0.11334 +160.1331 0.247065 +174.1124 9.062097 +276.1807 0.233639 +318.191 2.9552 +349.2006 0.154498 +522.3055 0.560282 +540.3166 2.82804 +684.3943 1.647943 +699.4423 2.772197 +843.5205 100 + +# SampleName = Methidathion +# InChI = InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 +# InChIKey = MEBQXILRKZHVCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0324619999787501 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.9691 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000110000001000000000010000100000000000000100000101001011010000110001111100101000101011100001011110101100100000011011110010111001111111110011000000000000000000000000000 +58.0288 15.585459 +71.024 56.21973 +85.0396 100 +103.0502 9.335193 +117.066 0.18401 +142.9927 0.170465 +145.0067 93.362878 + +# SampleName = Furalaxyl +# InChI = InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 +# InChIKey = CIEXPHRYOLIQQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010100000011011000000000000010100001000011011000000101110011001010111010101111111111000000000000000000000000000 +83.0127 0.124855 +95.0128 100 +146.0964 0.387197 +198.0914 0.12539 +215.0943 0.149265 +242.1177 9.194004 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014307999975926577 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0993 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +55.0301 3.656651 +61.0043 100 +66.0349 4.531634 +67.0302 0.294357 +68.0506 8.212682 +73.0407 1.515184 +80.0506 1.023631 +82.0298 1.31103 +82.0662 0.248816 +98.0612 0.246217 +108.0455 0.170979 +109.0771 0.926996 +125.072 0.332627 +139.0876 0.243339 +201.0993 1.065584 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014307999975926577 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0993 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +55.0301 6.795755 +61.0043 100 +66.0349 4.167147 +67.0302 0.598313 +68.0506 3.410693 +81.0456 0.384222 +125.0719 0.449423 + +# SampleName = Dinoterb +# InChI = InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 +# InChIKey = IIPZYDQGBIWLBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110010000010000000010000110000001000000000110000010010101100100101100111111010111010001111111111000000000000000000000000000 +176.0351 0.118454 +179.0712 0.139379 +193.0739 0.113999 +207.041 0.835264 +209.0695 0.16433 +239.0673 100 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016558000027089292 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.0856 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +59.0492 6.733494 +64.9787 3.098393 +71.0491 0.463346 +82.0399 0.497372 +82.9893 0.939983 +94.04 0.253129 +94.9892 0.224106 +105.01 0.424086 +105.0448 0.263869 +109.0508 0.291067 +112.9998 7.343339 +119.0352 0.620928 +122.0712 0.445336 +131.0353 0.19596 +132.0556 1.162541 +134.0713 0.6895 +135.0538 1.076779 +136.0618 29.061239 +137.0459 0.597029 +148.0618 3.220017 +149.0457 0.694143 +149.0696 0.195185 +149.0822 2.389536 +150.0662 0.21766 +152.0819 0.757317 +153.0312 1.050447 +159.0665 21.510455 +161.0696 0.39078 +176.0931 100 +177.077 7.756953 +190.1089 0.163697 +192.0882 0.590063 +194.1036 0.628973 +206.1037 13.774624 +212.0333 0.406181 +222.0986 0.42946 +230.0439 0.177041 +240.0644 9.530351 +252.0645 1.735156 +270.075 6.546507 +288.0856 5.175621 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 134 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +50.0153 3.199488 +51.023 2.360576 +52.0183 4.193269 +53.0023 4.914177 +53.0387 5.265838 +53.9975 2.050564 +54.0339 2.034449 +56.0496 0.988111 +63.023 12.2082 +64.0182 3.579833 +64.0308 10.316202 +65.026 6.501446 +65.0386 99.186954 +66.0212 2.928423 +66.0339 21.99917 +66.0464 27.943026 +67.0178 2.233816 +67.0291 2.10926 +67.0417 16.796274 +67.0542 3.830297 +68.0131 3.722788 +68.0495 5.608172 +69.0083 1.458501 +69.0336 0.882708 +69.9924 2.169483 +71.0855 0.995691 +76.0182 6.248593 +76.0308 4.945573 +77.026 14.018517 +77.0386 3.856328 +78.0339 44.015073 +78.0464 5.422689 +79.0291 3.440552 +79.0417 7.393852 +79.0543 15.877472 +80.0495 44.154794 +81.0335 9.772207 +81.0448 0.73006 +81.0573 6.985776 +82.0288 1.16635 +82.0413 0.795619 +83.0366 0.981679 +83.0492 0.854063 +89.0386 9.27281 +90.0338 19.792802 +90.0464 7.607983 +91.0417 77.993029 +91.0542 20.509087 +92.037 8.390712 +92.0495 100 +93.0083 3.32765 +93.0335 1.111576 +93.0448 15.317885 +93.0573 18.959691 +94.0288 5.744318 +94.0413 3.147898 +94.0527 1.175866 +94.0652 10.752565 +95.0492 34.540771 +95.0603 2.533163 +96.0444 18.228623 +96.057 6.282827 +97.0522 0.704983 +98.0599 0.804467 +102.0339 2.765975 +103.0293 4.591479 +103.0417 41.494118 +104.0371 6.22881 +104.0495 39.201471 +105.0447 61.523945 +106.0287 4.98154 +106.0411 0.80202 +106.0526 6.097825 +106.0652 7.551053 +107.0365 2.331726 +107.0604 5.493196 +108.0444 8.924431 +109.0397 4.46097 +109.0522 5.055175 +110.0601 18.948047 +116.0495 7.383366 +117.0447 17.588315 +117.0573 5.972081 +118.0525 16.338804 +118.0651 19.66118 +119.0604 99.439448 +120.0191 7.586059 +120.0444 15.076013 +120.0558 3.699174 +120.0682 21.623705 +121.0034 0.560681 +121.0396 10.303938 +121.0521 2.653065 +121.0761 0.545623 +122.0475 7.611248 +122.0601 2.671918 +123.0554 1.173426 +126.055 1.162622 +129.0448 22.786882 +130.0401 10.024674 +130.0526 4.505786 +131.0604 25.923225 +132.032 1.008067 +132.0556 10.585446 +133.0397 7.915941 +133.0634 3.652874 +134.0476 2.08085 +134.06 2.406472 +135.0553 12.586864 +136.0392 6.18916 +136.0632 2.277128 +137.071 0.837802 +138.0297 8.68639 +145.04 2.19637 +147.0554 23.802174 +148.0505 2.663896 +148.0631 48.601123 +149.0585 3.726322 +149.0711 2.884895 +150.0425 1.166904 +150.0664 1.948967 +151.05 5.876398 +159.0428 0.672277 +160.0505 6.107059 +162.03 0.95847 +163.0502 20.687099 +164.0586 0.809124 +165.0662 1.151992 +176.0457 4.197773 +177.0532 3.738677 +178.0612 9.733726 +179.0455 0.76214 +194.056 1.024821 +195.0639 0.559551 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +65.0387 0.132361 +66.0337 0.297121 +67.0417 0.215055 +68.0495 0.540252 +71.0855 5.10988 +78.0338 0.974129 +80.0495 1.467499 +81.0573 0.307337 +91.0416 1.528453 +92.0495 0.262346 +93.0447 0.491545 +93.0572 0.172492 +94.0288 0.207066 +94.0526 0.233754 +96.0444 0.769631 +103.0292 0.293044 +105.0447 0.269511 +106.0289 0.125507 +107.0242 0.158914 +107.0605 0.415555 +108.0444 0.826305 +108.0683 0.182646 +109.0522 0.301874 +117.0448 0.192616 +118.0525 4.660803 +119.0603 0.825149 +120.0443 0.360332 +121.0032 0.241461 +121.0396 0.62616 +124.0393 0.136961 +126.055 0.263725 +130.0526 0.218174 +131.024 0.23768 +131.0479 0.236902 +131.0606 0.167461 +133.0398 0.499665 +134.0603 0.293262 +135.0553 0.93496 +136.0632 0.697367 +145.0397 0.32001 +146.0474 0.157792 +147.0554 0.850515 +148.0508 0.32054 +148.0631 1.710005 +149.0584 2.159705 +150.0426 0.16269 +160.0506 0.140535 +163.0499 0.239001 +164.0581 0.626536 +165.0659 0.589742 +166.0611 0.705361 +176.0453 0.294058 +177.0533 1.364537 +178.0612 0.916188 +179.0453 0.399761 +194.0561 28.284436 +195.0639 5.035482 +212.0666 100 + +# SampleName = Dinoterb +# InChI = InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 +# InChIKey = IIPZYDQGBIWLBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110010000010000000010000110000001000000000110000010010101100100101100111111010111010001111111111000000000000000000000000000 +55.0189 0.212039 +65.0397 0.317299 +65.9985 0.370751 +68.9982 0.187033 +79.0554 0.210148 +80.0269 0.850408 +81.0347 0.282349 +81.071 0.815977 +91.0553 5.0377 +93.0346 0.716539 +95.0139 0.336743 +107.0503 0.82978 +107.0867 2.559294 +108.0217 0.681814 +109.0169 1.485836 +109.0293 0.191958 +119.0503 0.327937 +121.0296 1.109363 +123.0327 12.05095 +134.0248 4.417648 +135.0452 4.062577 +136.053 9.536676 +146.0375 0.969553 +147.0451 1.468012 +148.0405 11.551484 +149.0482 52.988873 +150.056 24.571019 +151.0275 3.110254 +151.0764 18.271295 +160.0405 1.56629 +162.0197 18.215627 +163.0404 1.406797 +164.0355 5.485292 +164.0479 1.521466 +164.0718 22.483601 +166.0509 1.200857 +176.0353 83.951115 +177.043 58.412748 +178.0509 13.807522 +179.0713 2.653449 +192.0666 2.766428 +193.038 0.35145 +193.0743 0.714194 +194.0458 4.329108 +207.0411 100 +208.0615 2.939495 +209.0697 0.674157 +223.036 1.120173 +239.0674 2.586372 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04917399999726513 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0234 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +62.015 0.309491 +63.023 2.830079 +64.9786 0.185443 +65.0386 1.530264 +66.0464 0.686752 +72.9839 1.060493 +74.9996 0.777573 +78.9943 2.693741 +79.0542 0.218049 +89.0386 38.176915 +90.0464 11.346643 +91.0542 0.593787 +95.0491 0.254985 +96.9841 0.191031 +97.0049 0.217956 +98.9996 19.66044 +112.9998 12.430866 +125.0153 33.486901 +127.0154 100 +145.0262 0.351894 +202.9663 0.199348 +203.974 0.311932 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002825999985134331 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0089 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +78.9591 4.813072 +93.0346 13.782347 +130.0173 2.852 +131.0136 100 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0586 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +57.0346 12.729043 +83.0139 1.346581 +93.0346 3.785438 +117.0347 100 +119.0501 0.312103 +133.0297 0.153907 +135.0009 2.114764 +135.0453 0.266338 +145.0295 0.208347 +149.0166 0.302155 +161.0244 29.515459 +164.0033 1.39767 +179.0272 0.439107 +185.0607 0.258431 +229.0424 1.30227 +239.0269 0.276994 +240.0346 0.751876 +253.0421 0.242589 +255.0218 0.345522 +257.0373 0.243932 +283.0168 0.189249 +284.0247 5.289954 +295.0537 0.192472 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03360000002317065 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.05 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +61.0107 0.289628 +73.0106 1.227618 +91.0212 0.26865 +101.0055 4.46432 +113.0145 0.234241 +119.0165 0.120938 +130.0412 100 + +# SampleName = Buflomedil +# InChI = InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 +# InChIKey = OWYLAEYXIQKAOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034279999965747265 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1856 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110010001001000100000000001110000100110001111001000011011011011111011111111111111000000000000000000000000000 +53.0022 0.239938 +53.0386 0.277487 +65.0385 1.812649 +66.0463 1.099978 +67.0541 1.500161 +68.0493 1.432696 +69.0334 17.342346 +70.065 16.985422 +71.049 5.586994 +72.0807 4.749665 +77.0385 1.308434 +78.0463 1.472452 +79.0542 7.871192 +80.0494 0.191664 +81.0334 2.287066 +81.0698 0.953137 +83.049 0.326756 +84.0807 3.482878 +86.0599 2.037479 +91.0541 16.182697 +92.0254 1.427704 +93.0334 1.558954 +93.0697 1.430771 +94.0412 1.604673 +95.049 9.55688 +96.0568 6.151694 +97.0885 1.707763 +98.0599 9.346866 +103.0541 5.516698 +105.0446 2.028971 +105.0698 11.093341 +106.0413 1.59739 +107.0126 1.032022 +107.0491 2.771243 +108.0569 3.425241 +108.0807 0.763263 +109.0282 2.337398 +109.0647 7.778614 +110.0961 0.184557 +112.1121 0.339492 +115.0541 2.902609 +117.0698 1.651618 +118.0411 1.290077 +119.0491 3.220289 +120.0568 1.985882 +121.0283 2.167883 +121.0646 21.855262 +122.0361 4.55729 +123.0439 2.011946 +123.0803 5.863527 +124.0517 1.542525 +125.0596 2.071959 +129.0696 0.295206 +131.049 1.525524 +133.0284 0.658947 +133.0647 2.882209 +134.0727 0.865313 +135.0439 5.640931 +135.0804 3.104968 +136.0518 17.82536 +137.0232 5.842783 +137.0596 6.465759 +138.0675 1.308661 +139.0752 16.738699 +140.1068 4.057362 +144.057 0.694625 +145.0648 1.349874 +146.036 1.281805 +146.0726 1.327535 +147.0439 2.779971 +147.0804 2.149251 +148.0519 1.304686 +148.0883 0.199458 +149.0596 3.434501 +149.0709 0.396036 +150.0311 2.822009 +150.0675 3.415079 +151.0389 5.145763 +151.0753 7.006408 +152.0467 44.657061 +153.0544 0.318058 +153.0908 0.235403 +154.0624 0.368187 +155.0337 13.42954 +155.0702 1.052853 +159.08 0.242826 +160.0516 0.403279 +160.0879 0.190887 +161.0594 4.733671 +162.0676 0.759026 +163.0387 4.785587 +163.0752 3.925083 +164.0831 0.699342 +165.0545 6.375575 +165.0908 2.487244 +166.0625 0.242826 +167.07 1.898623 +168.0417 0.943308 +168.0779 1.15186 +169.0495 2.218366 +169.0856 1.101103 +175.0754 2.587506 +176.0467 2.55479 +176.0829 0.364766 +177.0544 4.930001 +177.0908 2.102795 +178.0623 4.776524 +178.0987 0.378889 +179.0702 3.497598 +180.0415 37.182533 +181.0856 11.847588 +189.0545 8.441978 +191.0701 26.239945 +193.086 0.282666 +194.0938 0.31855 +195.065 100 +198.052 10.277441 +203.07 1.317932 +204.078 3.29312 +237.1123 1.247795 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03360000002317065 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.05 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +61.0107 0.873998 +73.0106 3.390562 +74.9899 0.210889 +87.0353 0.451543 +91.0212 0.363134 +101.0056 4.29585 +113.0146 1.1355 +130.0412 100 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0586 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +117.0345 0.192289 +161.0244 8.465013 +257.0378 0.148032 +284.0248 2.692264 +341.0585 100 + +# SampleName = 4-Chlorophenol +# InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H +# InChIKey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016459999997664454 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.9956 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +91.0189 1.48983 +126.9956 100 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014399999997749546 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.0354 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +57.9756 1.323979 +65.0145 0.582987 +77.0146 0.256306 +83.0052 0.203008 +85.0207 0.181879 +95.9787 0.153857 +95.9912 0.276285 +104.0254 11.659797 +105.0331 1.673171 +107.0251 0.59839 +110.016 3.503627 +111.0022 2.770522 +112.0318 0.22474 +115.0209 0.761828 +122.0359 0.169942 +123.0024 1.318312 +128.0266 1.893296 +132.0203 9.420756 +133.0279 0.220494 +134.0358 0.232957 +138.0129 1.108509 +138.9971 0.933114 +140.0266 0.292896 +142.0419 0.486829 +143.0084 2.579042 +152.0265 100 +158.0194 0.241019 +166.008 2.987725 +170.0369 1.407285 +186.0141 0.211809 + +# SampleName = Fenuron +# InChI = InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) +# InChIKey = XXOYNJXVWVNOOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1022 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000110000001000000000000100010100001010010001000000101000100101000111000001110111111000000000000000000000000000 +56.0131 0.21486 +72.0443 100 +77.0385 0.263616 +92.0493 4.936226 +95.049 2.73645 +105.0446 0.672815 +120.0442 3.26305 +165.1022 0.345966 + +# SampleName = Cefaclor +# InChI = InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 +# InChIKey = QYIYFLOTGYLRGG-GPCCPHFNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021391999950992613 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0321 +# NumPeaks = 69 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010000001000000000000000000000101101001101100110010111010101010010100001011111001100010110111110111110101101111111011111000000000000000000000000000 +57.9756 3.089481 +83.9913 1.328412 +86.007 0.222133 +86.9911 0.156341 +91.0301 0.531463 +93.0457 2.956493 +96.9991 0.194312 +98.007 0.143602 +105.0458 0.97859 +110.007 1.736437 +119.025 0.199762 +120.0568 3.636422 +121.0409 0.107361 +124.01 1.053647 +124.9943 0.122239 +125.0178 0.818694 +126.002 0.477047 +131.968 1.207658 +131.9858 0.173289 +136.994 0.493069 +137.0179 0.433666 +137.0357 0.489431 +138.0016 0.112443 +139.0335 11.003791 +141.9969 0.19438 +146.0122 0.144228 +149.0357 0.84507 +150.9971 0.551027 +152.0049 1.790758 +153.0128 5.729138 +153.9969 1.47888 +155.0018 1.134508 +159.0563 0.59904 +166.0332 2.174027 +174.956 4.465102 +175.0514 1.034478 +175.9578 14.526984 +178.9917 0.112947 +179.9999 24.798975 +181.0078 0.727164 +181.0774 0.148084 +185.0719 0.490726 +187.0513 7.465398 +189.067 4.030986 +196.088 0.648074 +198.067 0.162649 +207.0596 0.584244 +208.088 4.981973 +209.072 0.646753 +211.9894 0.577268 +214.0622 2.012346 +215.0649 3.038444 +216.0777 5.060845 +224.0831 1.43614 +225.0492 0.244532 +225.0669 0.505971 +226.0987 0.567132 +233.039 6.470949 +240.078 0.996493 +242.0758 3.931364 +243.0598 1.899767 +252.0778 12.864047 +258.0706 11.686812 +259.0544 0.608196 +270.0467 0.963603 +276.0546 0.850943 +284.0506 0.175701 +286.0656 100 +302.0605 12.325295 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0586 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +57.0346 12.704534 +83.0139 1.985376 +93.0346 4.306699 +117.0347 83.054311 +119.0503 0.267151 +133.0294 0.192008 +135.0007 0.951184 +135.045 0.657993 +145.0296 0.182884 +149.0165 0.263703 +161.0244 100 +164.0034 3.477101 +167.0268 1.454933 +179.027 0.631829 +185.0607 0.269178 +191.027 1.190341 +221.0378 0.206231 +229.0424 2.77589 +239.0272 0.831974 +240.0348 2.615589 +253.0425 0.262344 +255.0219 1.742475 +255.0587 0.71696 +257.0377 2.972274 +283.0171 0.196732 +284.0245 78.053743 +295.0535 0.682806 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017707999916183326 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.1118 +# NumPeaks = 93 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +58.9949 0.523727 +68.0131 0.663611 +68.0494 0.465962 +69.0448 0.126386 +70.0651 11.540738 +71.0491 0.825816 +72.0808 0.145246 +74.006 0.150053 +79.0543 0.128601 +81.0336 0.143912 +82.0652 0.464444 +84.0809 0.501394 +86.0059 5.406477 +87.0264 0.389058 +91.0542 0.109415 +94.065 0.609114 +95.0491 0.317507 +96.0444 2.104632 +98.0601 0.158478 +99.0441 0.599737 +102.0009 0.141155 +106.0651 1.270972 +107.0491 2.444874 +109.076 0.347617 +110.06 0.334094 +111.0917 0.153021 +112.0758 0.119036 +113.0345 0.610671 +114.0008 100 +114.0371 8.529057 +116.0704 0.277312 +119.0491 0.925132 +120.0445 0.100111 +121.0647 0.441598 +122.06 3.392396 +126.0371 0.303447 +128.0529 0.304091 +128.0707 0.568191 +129.9958 0.124702 +131.0491 0.306204 +133.0284 1.017097 +133.0524 0.502901 +134.06 39.747644 +135.044 0.711897 +137.0056 7.113509 +137.071 4.650797 +139.0212 1.642476 +139.0866 0.465991 +141.048 0.266117 +142.0324 0.402474 +144.0559 0.115442 +146.06 0.834039 +147.068 0.485841 +148.0755 0.364124 +151.0212 0.437553 +153.037 0.900623 +160.0427 9.831885 +161.071 0.241643 +162.0549 4.69668 +163.0212 2.311539 +165.0659 9.142274 +166.0321 0.56091 +167.0813 0.392562 +169.043 0.309888 +174.055 0.43736 +174.0913 0.281246 +178.0321 4.562727 +180.0477 5.034623 +181.043 0.478288 +183.0585 0.100854 +183.0763 0.115671 +185.0923 0.184041 +188.0166 0.106649 +190.0325 0.291753 +190.0498 1.525707 +191.0161 0.324275 +193.0608 1.809872 +194.0271 0.301972 +201.0419 0.25246 +206.027 1.634842 +207.0348 0.101473 +208.0427 0.618096 +209.0379 0.355315 +211.0543 0.453196 +211.0713 0.922253 +215.0484 0.111685 +222.0456 0.352168 +227.0486 0.147912 +234.0221 1.646689 +247.09 0.103116 +275.0851 0.654404 +277.1002 0.150664 +305.0954 0.307022 + +# SampleName = Meclozine +# InChI = InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3 +# InChIKey = OCJYIGYOJCODJL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047456000004331145 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.1936 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000000000010100100011001100000101110010011000010011000101101101001011010111101000000000000000000000000000 +71.0859 0.111094 +165.0702 0.634763 +189.1394 4.31157 +201.0472 100 + +# SampleName = Pipemidic acid +# InChI = InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) +# InChIKey = JOHZPMXAZQZXHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1404 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000010000001000010000000000010010000000001110110100110010100000111110011100001101000101111001111010101111100111111101111111111111111000000000000000000000000000 +70.0651 1.175828 +176.0818 0.136307 +189.0772 1.173798 +190.0974 0.145572 +191.0927 1.426448 +215.0929 0.176387 +217.1085 56.190368 +233.0672 0.143675 +235.083 0.142616 +243.1241 3.172411 +258.1352 0.132358 +260.1507 8.173946 +261.0983 8.135062 +286.1291 1.429376 +304.1404 100 +306.1442 0.129723 + +# SampleName = Piracetam +# InChI = InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) +# InChIKey = GMZVRMREEHBGGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003559999981916917 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.0815 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000001001100010110000110011000100010000011100001110110001111011000011100110001101101111111010011000000000000000000000000000 +68.0493 0.170773 +69.0334 0.783106 +70.0651 2.942751 +83.0856 0.103188 +98.06 100 +126.055 52.171793 +143.0815 2.806443 + +# SampleName = Coumachlor +# InChI = InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 +# InChIKey = DEKWZWCFHUABHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0732 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000001010100000011010101010000110100000001011100001010110110011110001010110101101111000000000000000000000000000 +50.0152 0.355129 +51.023 0.157353 +53.0023 0.153151 +53.0388 0.339743 +65.0386 10.171744 +68.9971 5.777513 +69.0335 0.674628 +77.0385 2.696101 +79.0543 0.301136 +81.0335 0.135056 +89.0386 1.013744 +91.0542 11.202242 +93.0335 7.667361 +95.0492 46.842964 +102.0464 2.316103 +105.0336 0.398786 +105.0448 4.475147 +107.049 0.377714 +111.0441 7.458204 +115.0543 0.190257 +119.0492 2.720033 +121.0284 100 +125.0153 1.070458 +127.0541 0.295132 +128.0621 3.592589 +129.0335 0.87227 +129.0448 0.644417 +137.0153 11.359644 +138.9945 1.517062 +139.039 5.896176 +145.0285 1.614587 +145.065 1.649917 +146.0728 0.355886 +152.0622 2.495989 +153.0699 36.766821 +154.0777 11.52071 +155.0604 0.895465 +163.039 94.878648 +164.0025 0.638229 +165.0102 12.833833 +165.0699 4.520301 +166.0778 4.98525 +169.0645 0.399909 +173.0233 0.249045 +175.0391 0.602734 +176.062 1.338813 +177.07 0.93786 +178.0778 7.440466 +181.0417 2.799243 +181.0648 7.368564 +182.0728 11.681822 +189.0467 21.61546 +189.0548 2.22645 +191.034 26.134567 +193.0648 1.180736 +194.0727 4.150577 +199.0308 0.395212 +201.0466 2.969536 +204.0571 0.320696 +205.0651 1.699881 +206.073 0.700006 +209.0002 2.831773 +213.0468 0.385031 +215.0259 0.253545 +217.0417 23.627758 +221.0599 8.986617 +222.0676 1.530064 +229.0418 0.327379 +239.0261 1.731238 +249.0548 44.328162 +250.0626 3.303126 +257.0365 10.847221 +267.0208 2.667838 +283.0159 0.635682 +285.0314 12.646953 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 100 +89.0384 0.156383 +98.9996 0.115963 +102.0463 0.820776 +122.9996 0.894536 +124.0072 0.169554 +129.0447 0.154006 +137.0153 3.738446 +138.023 0.270847 +158.9762 93.086917 +172.9919 7.842754 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 0.103457 +77.0385 0.117586 +92.0494 2.260256 +93.0571 2.146334 +153.0703 0.147003 +169.0885 0.126225 +170.0965 100 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029436000005489404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1642 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +53.0387 3.231427 +55.0543 53.900391 +57.0699 20.640637 +59.0492 29.804425 +67.0543 1.631871 +69.0336 1.302917 +69.0699 6.457287 +71.0491 5.822117 +73.0648 44.888281 +79.0542 0.60391 +81.0699 0.412032 +83.0855 100 +87.0441 5.959003 +91.0541 0.419071 +93.0699 1.121335 +95.0491 0.485659 +95.0856 5.776194 +101.0962 2.989932 +105.07 3.49176 +107.0494 0.552459 +108.057 4.019259 +111.0805 3.868372 +119.0854 0.641724 +121.0647 1.165386 +123.0804 44.092421 +129.091 37.822756 +131.0858 0.443968 +133.1011 2.411271 +135.0803 1.394078 +146.0727 1.091881 +161.0961 1.692256 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03369200004499362 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.1139 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +56.0369 0.421752 +56.0495 0.499252 +57.0447 4.611063 +58.0525 6.452392 +58.0651 2.012391 +59.0366 0.127463 +59.0604 0.986828 +67.0542 0.819942 +69.0446 0.12939 +70.0525 1.524816 +70.0651 0.507843 +71.0603 1.643211 +72.0443 20.314173 +72.0555 3.653773 +72.0807 4.508959 +73.0634 90.074297 +74.0712 9.368928 +83.0491 0.749584 +83.0603 1.103158 +84.0556 0.509815 +84.0682 0.718291 +85.0648 0.184222 +85.076 0.544994 +86.0712 5.707036 +87.079 100 +96.0682 0.56647 +97.076 0.923893 +98.0712 5.84425 +99.0553 0.156132 +99.0791 1.752168 +99.0917 0.448625 +100.0868 75.887225 +101.0947 5.484794 +105.0533 0.251212 +111.0914 0.162396 +112.0868 48.05883 +113.0946 42.811904 +114.1024 88.874891 +117.0896 0.198336 +119.0688 1.007322 +125.0949 0.107609 +126.1025 1.383209 +127.0864 1.679175 +127.1103 4.228447 +128.0818 3.559538 +128.1181 10.227471 +129.0895 98.085802 +141.1021 0.848679 +142.0975 0.131152 +145.0845 2.425817 +156.1131 0.707228 +157.121 0.871833 +173.1162 0.197902 +203.1135 0.130556 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03369200004499362 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.1139 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +57.0445 0.884814 +58.0525 1.203883 +58.0652 0.212857 +59.0604 0.12729 +67.0541 0.218027 +71.0603 1.045837 +72.0443 1.673792 +72.0555 0.679294 +72.0807 1.166405 +73.0634 21.813168 +74.0712 3.835861 +83.0491 0.338338 +85.0646 0.102176 +86.0712 2.411601 +87.079 47.000162 +96.068 0.244942 +97.0759 0.110721 +98.0713 0.967759 +99.0791 0.580299 +99.0916 0.378238 +100.0869 26.886302 +101.0947 2.91985 +112.0868 13.779834 +113.0947 41.189792 +114.1024 52.748237 +119.069 0.582174 +126.1025 0.295859 +127.0865 0.908908 +127.1103 3.903271 +128.0819 1.448073 +128.1182 6.914085 +129.0896 100 +129.1258 5.994653 +141.1021 0.644113 +145.0845 2.32947 +145.1208 0.118536 +156.113 1.605254 +157.1209 7.094591 +161.1159 0.576423 +173.1157 1.333308 +203.1137 5.138451 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03369200004499362 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.1139 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +56.0369 0.638489 +56.0495 0.90853 +57.0447 7.861351 +57.0573 0.510923 +58.0526 10.386141 +58.0651 3.491274 +59.0366 0.129364 +59.0604 1.77115 +67.0542 1.091711 +68.0494 0.43013 +69.0447 0.235528 +70.0525 2.350019 +70.0651 1.349778 +71.0603 1.328444 +71.073 0.443418 +72.0443 34.800381 +72.0555 5.431952 +72.0807 5.76853 +73.0634 100 +74.0712 8.870329 +80.0495 0.101545 +81.0447 0.162564 +82.0649 0.129051 +83.0491 1.076195 +83.0603 1.969914 +84.0554 0.778625 +84.0682 0.710341 +85.076 0.504986 +86.0712 5.601564 +87.079 86.468835 +95.0604 0.419764 +96.0682 1.12245 +97.0398 0.159927 +97.076 2.037949 +98.0712 8.018237 +99.079 1.384334 +99.0917 0.48232 +100.0869 68.744672 +101.0947 4.189973 +105.0533 0.131619 +111.0552 0.133165 +111.0916 0.190745 +112.0868 50.681565 +113.0947 26.383464 +114.1025 74.062585 +117.0897 0.129192 +119.0689 0.84116 +125.0952 0.128567 +126.1025 1.437781 +127.0864 1.767334 +127.1104 2.312765 +128.0817 3.346044 +128.1181 7.353354 +129.0896 48.887823 +133.0843 0.179529 +141.102 0.409754 +144.1135 0.103849 +145.0847 1.11432 +156.1132 0.251636 + +# SampleName = Parathion +# InChI = InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 +# InChIKey = LCCNCVORNKJIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00617799997826296 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0403 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000100110100000001000000100000100000001000100100111000010010101110100101101010011010111011011111111111000000000000000000000000000 +92.0494 0.214267 +94.0411 1.483875 +96.9506 0.155011 +108.0443 0.128553 +110.0183 0.970029 +114.9612 2.568541 +123.0312 1.958959 +126.0133 0.130184 +138.0007 0.210513 +139.0085 0.167922 +140.034 6.548185 +156.0112 4.143108 +171.9743 0.141575 +174.0079 0.193475 +189.9847 5.228144 +205.9798 0.11011 +217.9667 0.163586 +218.975 0.632101 +220.0004 0.386764 +235.9775 100 +253.9881 6.304153 +264.0088 3.404517 +292.0403 0.146947 + +# SampleName = Amoxicillin +# InChI = InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +# InChIKey = LSQZJLSUYDQPKJ-NJBDSQKTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03429200006621613 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0973 +# NumPeaks = 52 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010110001011111001100010100110110111010111110101111111111000000000000000000000000000 +56.9804 2.329543 +58.9961 1.843446 +59.9915 0.152241 +60.9754 0.542568 +65.0397 0.813348 +67.0302 0.543294 +70.9836 0.501314 +71.9913 19.284642 +72.9992 25.242517 +74.007 38.02734 +74.991 2.767558 +77.0397 1.707703 +82.0173 0.218141 +83.0251 28.989439 +83.9913 5.442816 +84.9991 0.174063 +86.007 3.957772 +89.0179 0.146583 +93.0346 100 +95.025 2.036497 +95.0502 19.472328 +99.9863 6.915356 +102.002 1.568501 +105.0346 2.178794 +108.0217 0.230403 +111.0021 0.855611 +111.9863 1.316024 +117.0347 2.266375 +118.03 6.061228 +119.0502 11.412893 +120.0455 15.690505 +121.0295 0.848683 +123.0452 78.305445 +123.9987 0.305308 +125.0063 0.238652 +129.0129 4.063545 +129.0346 2.522069 +130.03 0.28158 +131.0377 0.720302 +132.0217 16.445657 +133.0295 10.947378 +137.0067 5.144486 +144.0454 6.982355 +145.0294 0.535227 +146.0247 0.649773 +146.0612 1.411047 +147.0324 0.173821 +150.0145 0.970934 +151.0222 2.235841 +162.0019 1.336868 +163.0225 0.334532 +172.0404 1.730735 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014307999975926577 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0993 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +55.0301 1.197542 +61.0043 77.816378 +66.0349 1.552063 +67.0302 0.110593 +68.0506 6.129162 +73.0407 3.237398 +80.0506 0.59987 +82.0299 0.627131 +82.0662 0.564901 +98.0612 1.076522 +100.0769 0.980415 +108.0456 0.102956 +109.0772 5.550897 +110.0611 0.488649 +111.0928 0.798445 +117.042 0.41403 +121.0771 0.153504 +125.0716 0.12853 +127.0876 0.171939 +139.0877 4.521827 +157.0983 1.981036 +171.0886 0.465591 +201.0993 100 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01948000004858841 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.0405 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +110.9993 0.147965 +113.0151 0.175877 +138.9944 7.168642 +156.0211 100 +178.0474 2.107619 +359.0403 55.794434 + +# SampleName = Methidathion +# InChI = InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 +# InChIKey = MEBQXILRKZHVCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0324619999787501 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.9691 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000110000001000000000010000100000000000000100000101001011010000110001111100101000101011100001011110101100100000011011110010111001111111110011000000000000000000000000000 +56.0133 0.238099 +58.0288 100 +71.024 30.950297 +78.9944 0.325395 +85.0397 44.460794 +103.0503 6.788629 +142.9928 0.324871 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019276000045920227 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0968 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +51.0227 0.226497 +65.0385 89.854152 +75.0228 0.375729 +77.0384 1.006036 +91.0541 1.288802 +93.0334 21.034831 +95.0491 7.335614 +98.0362 1.073093 +103.0542 7.52437 +105.0334 1.283051 +105.0447 1.501017 +111.044 27.777186 +115.0541 4.925665 +116.0495 0.268103 +117.0697 21.709541 +120.0443 2.832071 +121.0283 77.624277 +121.0395 28.061544 +126.0463 4.752411 +127.0541 29.338245 +128.0619 2.904713 +130.0287 6.507866 +130.04 3.566205 +140.0495 0.270892 +143.0729 35.046241 +144.0807 68.679411 +145.0647 100 +149.0232 88.237025 +155.0602 58.963851 +156.0572 0.283481 +167.0343 0.34425 +191.0857 0.723095 +200.0618 2.810559 +201.0697 5.573267 +202.0774 1.460039 +205.0647 1.520401 +217.0888 2.497613 +218.0966 0.16429 +219.0804 11.568729 +220.0757 1.312472 +227.0728 33.421192 +228.0807 10.591971 +229.076 2.822442 +244.0756 1.216883 +245.0837 1.038794 +246.091 1.055848 +256.0756 20.226457 + +# SampleName = Nitrofen +# InChI = InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H +# InChIKey = XITQUSLLOSKDTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02555599996867386 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.9876 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000000001000000100000001100010000010000010010111100100111100000011110101010001111011111000000000000000000000000000 +73.0283 1.427205 +98.9842 0.685348 +202.0175 1.39974 +203.0257 1.675895 +208.9922 1.16029 +237.9948 4.647028 +253.9893 0.238027 +264.993 1.882168 +266.9849 100 +283.9876 31.703734 + +# SampleName = Pretilachlor +# InChI = InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3 +# InChIKey = YLPGTOIOYRQOHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017248000062863866 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1725 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010010000100100011111101101100010001011001111001001001001111001111111111111000000000000000000000000000 +76.9789 1.350743 +91.0542 0.435437 +103.0541 0.104597 +105.0699 2.486674 +117.0573 0.236932 +118.0651 4.090577 +120.0807 0.503294 +130.0654 0.26968 +131.0855 0.209878 +132.081 0.574188 +133.1013 0.293547 +134.0965 0.190732 +144.0808 0.449349 +145.0887 1.136165 +146.0965 5.604177 +147.1043 3.965715 +148.1121 2.528374 +149.0963 0.157554 +158.0964 0.156691 +159.1043 0.158084 +160.1122 2.847072 +161.1199 0.146179 +172.1122 0.433355 +174.1279 1.185696 +175.1356 0.282916 +176.1435 38.468785 +182.0731 0.18739 +188.107 0.74025 +196.0525 0.156363 +202.1234 0.273089 +224.0837 0.288203 +224.1203 0.918934 +234.1045 0.21058 +252.1151 100 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01870400001280359 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.102 +# NumPeaks = 172 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +52.0182 12.33419 +53.0023 11.808313 +53.9975 1.406772 +54.0339 5.00005 +55.0179 1.078653 +55.0291 1.472437 +56.0132 16.93673 +56.0495 1.101685 +57.0335 4.543535 +59.0492 1.189786 +63.0228 1.887117 +63.9852 14.602938 +64.0182 8.953054 +65.026 9.618415 +65.0386 5.932097 +66.0213 1.290426 +66.0338 1.975084 +66.0466 0.723181 +67.0052 1.395335 +67.029 3.575265 +67.0416 5.779069 +68.0131 8.808814 +68.997 1.370311 +69.0083 0.986402 +69.0209 0.915798 +76.0181 4.615989 +77.0134 4.018564 +77.026 8.485279 +77.0385 1.040632 +78.0338 100 +79.0291 32.689695 +79.0416 4.869299 +79.0542 4.949672 +79.98 1.663417 +80.0131 13.557934 +80.0369 1.941652 +80.0495 15.924274 +81.0209 0.941085 +81.0446 1.679092 +81.0572 1.030812 +82.0287 4.655854 +89.0384 1.604242 +90.0212 1.89979 +90.0336 6.060539 +91.0292 5.700655 +91.0416 1.667074 +91.0542 12.448313 +92.013 1.616272 +92.0369 8.31816 +92.0493 5.448519 +93.0209 6.59791 +93.0447 7.731183 +93.0571 1.262153 +93.0699 0.774968 +94.0288 6.656599 +94.0525 3.444995 +95.0239 2.911951 +95.0492 6.644284 +96.0079 4.907132 +96.0443 1.465112 +101.0135 0.935075 +103.029 1.626148 +103.0542 5.560755 +104.0368 1.274559 +104.0495 16.814611 +105.0083 1.795114 +105.0447 29.603178 +105.0572 5.159971 +105.0699 4.738326 +106.0161 0.930982 +106.0287 4.402315 +106.0526 3.423304 +106.0651 1.532784 +107.0239 4.558834 +107.0603 1.620446 +108.0078 1.40404 +108.0319 1.231133 +108.0445 6.864689 +109.0158 0.937345 +110.0237 1.075527 +115.0541 6.99078 +116.0367 1.069316 +116.0495 12.089003 +117.0448 16.048434 +117.0572 66.482231 +118.0161 1.160568 +118.0399 1.318515 +118.0523 4.240032 +118.0652 8.532247 +119.024 47.476546 +120.0556 7.394372 +120.0808 7.937911 +121.0396 15.435069 +122.0234 1.167278 +122.0473 0.834509 +123.0187 4.960991 +124.0265 1.930767 +124.0394 1.550503 +130.0653 8.800744 +131.0238 0.900375 +131.0605 8.434965 +131.073 7.046377 +132.0318 8.311116 +132.0442 1.168688 +132.0557 1.395774 +132.0681 1.847493 +132.0808 16.500755 +133.0397 85.494763 +134.0347 1.374966 +134.0474 4.356478 +134.0599 0.914875 +135.0186 1.122071 +135.0426 1.986406 +135.0551 1.557855 +136.0268 13.618936 +137.0345 4.867539 +143.0602 8.531164 +144.0681 4.210374 +145.0396 14.46541 +145.0761 21.474004 +146.0473 1.875992 +146.0596 1.391786 +148.0143 11.132051 +148.0269 1.401847 +148.0508 7.277681 +148.0757 1.258166 +149.0219 1.914974 +149.0346 32.061032 +150.0425 1.717505 +151.0135 0.921044 +151.0505 2.355921 +152.0216 14.959452 +153.0296 1.322299 +159.055 1.96883 +160.0631 3.357016 +161.071 12.28808 +166.0247 1.243312 +167.0451 3.700679 +170.0145 16.196742 +171.0221 16.635548 +177.0659 5.357962 +178.025 5.78914 +179.0324 1.902099 +180.0406 0.897303 +182.0196 1.196973 +185.0257 0.958081 +190.0165 0.927253 +190.0365 1.004438 +190.0607 1.155091 +194.9858 1.281767 +197.0253 22.766513 +198.0146 90.140838 +200.0123 4.023956 +212.0125 21.787884 +213.0203 16.731015 +217.0151 3.196613 +223.0411 7.566648 +224.0487 4.817076 +225.0571 8.77351 +227.9711 1.058372 +227.9946 6.080628 +228.0073 15.506495 +230.0231 1.227935 +238.0279 1.432786 +240.0443 7.374763 +242.0101 3.440287 +243.0182 5.031403 +245.9815 1.47709 +246.0051 1.87831 +259.0131 3.690441 +269.0339 3.81419 +271.0491 0.876453 + +# SampleName = Oxadixyl +# InChI = InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 +# InChIKey = UWVQIROCRJWDKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1339 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000000000000001001000000010010000011111100100000100111100101101111101110001101111011111011111001111111111111000000000000000000000000000 +56.0496 0.330076 +58.0652 1.946816 +65.0387 0.311939 +77.0386 0.411766 +79.0543 2.007982 +88.0394 2.090296 +91.0543 5.301057 +93.0699 2.207087 +95.0492 2.63516 +102.055 5.313475 +103.0543 1.485514 +104.0622 0.350741 +105.0449 0.650164 +105.07 8.608259 +106.0653 0.127294 +106.078 0.506667 +107.0855 0.602694 +109.065 0.242169 +115.0543 0.924348 +116.0496 0.13565 +117.0573 19.366697 +118.0652 14.810851 +119.0733 0.62982 +119.0856 11.164022 +120.0808 9.793239 +121.0648 2.430249 +122.0726 0.133427 +123.0805 0.979307 +130.0651 0.834814 +131.0731 0.87376 +132.0809 100 +133.0886 21.818392 +134.0965 3.152682 +137.0964 0.30926 +145.0763 0.590873 +146.0963 0.481584 +147.0918 0.730561 +147.1043 0.15682 +148.0759 0.3916 +149.0236 0.907559 +149.0836 0.242414 +159.0917 0.46194 +160.076 0.719534 +160.0998 0.600904 +161.0713 0.106298 +164.1069 0.11766 +176.0946 0.114237 +191.0944 0.44531 +219.1133 0.177299 + +# SampleName = Pretilachlor +# InChI = InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3 +# InChIKey = YLPGTOIOYRQOHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017248000062863866 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1725 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010010000100100011111101101100010001011001111001001001001111001111111111111000000000000000000000000000 +62.9998 0.270282 +65.0386 0.249252 +75.9949 0.988445 +76.9789 13.207668 +77.0385 0.72153 +79.0543 8.101145 +90.0106 0.288701 +91.0543 12.758053 +93.0699 1.722576 +94.0652 0.633243 +95.0492 2.897022 +103.0543 5.382927 +104.0264 0.15765 +104.0622 0.196979 +105.07 52.750224 +106.0652 1.472187 +115.0542 0.321282 +116.062 0.248281 +117.0573 6.898602 +117.0699 1.57565 +118.0651 33.191431 +119.073 5.344342 +119.0856 0.613695 +120.0808 20.763045 +121.0648 2.233996 +122.0965 0.219849 +128.062 0.137863 +129.0698 0.701331 +130.0653 9.133883 +131.0731 6.055337 +131.0856 2.300644 +132.0808 42.337737 +133.0885 0.2625 +133.1011 1.546511 +134.0964 3.623141 +143.0731 0.88396 +144.0809 8.789659 +145.0888 8.365494 +146.0601 0.84411 +146.0966 16.36773 +147.1043 100 +148.1121 27.653718 +149.0962 0.271467 +153.0466 0.616961 +156.081 0.591405 +157.0886 0.836298 +158.0966 2.946542 +159.1043 1.210117 +160.1122 34.4822 +161.0834 0.178522 +161.1199 0.60706 +162.1277 0.162013 +170.0368 1.227603 +170.0967 0.306012 +171.1043 0.153667 +172.1121 2.595924 +173.1201 0.734632 +174.0913 1.590017 +174.1279 3.76844 +175.1356 0.329176 +176.1435 80.414893 +178.0417 0.318718 +180.058 0.248933 +182.0731 0.701134 +188.1071 8.308335 +196.0526 0.951747 +198.068 1.594203 +202.1227 2.650954 +206.0735 0.611032 +216.1385 0.192028 +224.0839 0.334301 +224.1204 0.908798 +234.1044 0.173244 +252.1152 23.220026 + +# SampleName = Pretilachlor +# InChI = InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3 +# InChIKey = YLPGTOIOYRQOHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017248000062863866 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1725 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010010000100100011111101101100010001011001111001001001001111001111111111111000000000000000000000000000 +62.9997 0.157827 +75.9949 0.4933 +76.9789 6.306901 +79.0542 0.973838 +91.0542 2.668381 +93.0699 0.438258 +95.0491 0.406358 +103.0541 0.854483 +104.0262 0.409482 +105.0699 15.948121 +106.0653 0.329024 +117.0573 1.690588 +117.0698 0.411871 +118.0651 17.028609 +119.0729 0.961222 +119.0855 0.336181 +120.0808 5.407203 +121.0648 0.863672 +129.0699 0.310672 +130.0652 1.898656 +131.0732 0.863474 +131.0857 1.063603 +132.0809 4.314817 +133.1013 1.016622 +134.0965 1.140474 +143.0729 0.30534 +144.0809 2.492845 +145.0887 5.186807 +146.0965 13.947216 +147.1043 29.51312 +148.1121 14.311799 +157.0884 0.103453 +158.0966 0.903568 +159.1044 0.811241 +160.1122 13.750402 +161.12 0.435642 +170.0367 0.191385 +170.0966 0.122805 +171.1039 0.117923 +172.1121 1.775176 +173.1201 0.318408 +174.0913 0.524028 +174.1279 2.835203 +175.1354 0.694268 +176.1435 100 +180.0574 0.334172 +182.0735 0.619922 +188.1071 3.757321 +188.1431 0.195366 +196.0526 0.462512 +198.0678 0.722699 +202.1227 1.476114 +206.0733 0.328475 +208.089 0.361029 +210.1047 0.13296 +216.1386 0.489026 +224.0839 0.802468 +224.1203 1.90261 +234.105 0.163286 +252.1151 91.913708 + +# SampleName = Pretilachlor +# InChI = InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3 +# InChIKey = YLPGTOIOYRQOHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017248000062863866 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1725 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010010000100100011111101101100010001011001111001001001001111001111111111111000000000000000000000000000 +105.0695 0.162051 +118.0651 0.178968 +146.0966 0.404928 +147.1045 0.13961 +174.1278 0.172912 +176.1435 2.130614 +252.1152 100 +312.1721 0.511062 + +# SampleName = Nitrofen +# InChI = InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H +# InChIKey = XITQUSLLOSKDTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02555599996867386 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.9876 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000000001000000100000001100010000010000010010111100100111100000011110101010001111011111000000000000000000000000000 +73.0284 0.660375 +202.0177 0.386918 +208.9916 0.10464 +237.9942 1.295699 +266.9848 18.908945 +283.9876 100 + +# SampleName = Procymidone +# InChI = InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +# InChIKey = QXJKBPAVAHBARF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040048000016668084 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.024 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000000000010001000000001000000010101010010001010000101010010100111000110000100000111110000011100111000111011111111000000000000000000000000000 +55.0178 0.127311 +57.0698 0.10701 +65.0386 3.676414 +67.0542 54.173719 +69.0698 13.498103 +71.0491 0.159239 +85.0648 4.72017 +94.0651 0.129977 +95.0491 64.995136 +96.0569 2.373075 +97.0647 0.153582 +113.0597 23.357119 +123.044 1.474996 +126.995 0.120958 +127.0184 0.701801 +144.9599 0.417786 +151.0184 1.448659 +152.9975 0.147572 +157.0887 0.675619 +158.0965 0.521391 +158.9767 0.132772 +159.9714 1.383883 +160.9794 0.808161 +161.9871 3.921164 +162.9711 0.502839 +164.0264 0.924366 +165.034 1.643234 +167.073 0.291185 +168.0808 0.955865 +171.9715 16.518208 +172.9668 0.838374 +173.9872 2.369738 +176.039 0.254711 +178.0417 8.12225 +179.0132 0.521003 +179.0496 2.284314 +180.0209 0.206574 +185.0835 0.538994 +185.9872 25.546861 +187.9664 4.163756 +188.0028 0.281471 +188.0261 0.661401 +192.0574 4.997516 +193.0653 6.189049 +197.9871 6.610676 +198.995 1.784246 +199.9665 2.678835 +200.0027 3.251467 +202.0184 0.747029 +202.0417 2.332368 +203.0496 6.219357 +206.0366 1.275967 +210.9951 0.12475 +212.0028 15.624541 +213.0103 1.438301 +213.9821 4.791226 +214.0184 5.95221 +214.9898 0.215978 +220.0524 1.77615 +221.0602 5.422726 +224.003 0.184572 +225.9824 0.160397 +227.9978 10.4436 +228.034 30.670929 +231.0447 0.452171 +238.0184 21.032426 +239.0262 4.452858 +240.0341 1.00527 +241.0056 4.813886 +256.029 100 +266.0134 0.834704 +284.0239 24.175842 + +# SampleName = Procymidone +# InChI = InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 +# InChIKey = QXJKBPAVAHBARF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040048000016668084 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.024 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000000000010001000000001000000010101010010001010000101010010100111000110000100000111110000011100111000111011111111000000000000000000000000000 +53.0023 1.507174 +53.9975 0.15449 +55.018 0.192173 +57.0335 0.216547 +57.07 0.255409 +62.9631 0.151222 +65.0386 23.507221 +67.0542 100 +68.062 0.772618 +69.0335 0.607367 +69.0698 2.261021 +71.0492 0.660533 +79.0542 0.240942 +81.0335 1.190685 +83.0489 0.133379 +84.9839 1.617294 +85.0648 3.520694 +86.9632 2.285544 +94.0652 0.269423 +95.0491 10.962055 +96.057 1.913481 +98.0362 0.256054 +98.9997 0.429312 +108.9839 5.582588 +110.0601 2.407142 +113.0596 1.043218 +120.9608 0.360976 +123.9948 0.631611 +126.9945 4.617982 +127.0183 3.181811 +128.0024 5.08768 +130.0653 0.796892 +132.9607 4.313946 +138.0105 0.692476 +141.0574 0.329514 +141.07 1.156381 +143.073 3.12889 +144.0808 0.713664 +144.9607 3.62521 +145.0051 1.25962 +145.9688 1.350967 +151.0184 5.98336 +152.0262 0.666391 +152.9976 2.22103 +153.0338 0.325841 +154.0653 0.791042 +157.0888 1.465 +158.0965 2.685531 +158.9765 0.668158 +159.9716 4.772047 +160.9794 2.069691 +161.9873 0.343788 +162.0232 0.254365 +162.9712 14.648996 +164.0261 9.621036 +165.034 3.850566 +167.073 3.518165 +168.0808 4.310532 +171.0682 0.201176 +171.9716 10.052898 +172.9668 28.703092 +173.9872 4.405977 +175.0184 0.671748 +176.0391 0.355904 +177.0339 2.187209 +178.0418 18.393431 +179.0134 0.277534 +179.0494 0.26613 +180.021 0.275231 +184.9798 1.059548 +185.9873 12.349776 +187.9664 0.306631 +188.0029 0.317606 +188.0262 2.498617 +189.0342 0.61924 +192.0575 5.138205 +193.0657 0.708547 +195.9714 0.768569 +197.9872 13.305203 +198.9949 1.796377 +199.9668 0.335581 +200.0031 1.015888 +202.0417 5.00873 +203.0496 2.943029 +204.0581 0.281823 +206.037 1.725713 +210.9952 0.65901 +212.0029 13.930211 +213.9821 0.970981 +220.0527 0.679332 +222.9952 0.366146 +224.0027 1.583711 +225.9825 0.21494 +227.9979 1.371037 +236.0027 0.173595 +238.0185 28.815611 +239.9977 2.036206 +241.0058 0.322865 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016558000027089292 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.0856 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +136.0613 0.320371 +176.093 0.80541 +206.1039 0.226293 +270.0753 0.763894 +288.0855 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +50.0151 0.616454 +51.0229 0.258197 +53.0022 0.280936 +61.0072 0.759074 +62.0151 5.649667 +63.0229 16.906396 +64.0308 0.242396 +65.0386 0.235039 +70.0399 65.2005 +72.9839 43.429967 +74.015 1.397094 +74.9995 1.091525 +75.0229 12.714485 +76.0307 2.057299 +77.0385 0.424966 +79.0178 0.306051 +82.9449 3.626823 +84.984 0.199869 +86.015 0.371354 +87.0229 1.678512 +88.0307 6.018059 +89.0385 100 +91.0542 0.117916 +95.0492 0.573145 +96.984 14.257573 +98.9996 23.074971 +101.0385 0.815877 +102.0464 9.73278 +103.0541 1.555953 +105.0448 0.325501 +106.9449 1.061216 +108.9606 0.453669 +115.0543 0.105485 +119.0491 0.65406 +120.0205 0.753016 +122.9996 31.761731 +124.0074 8.173063 +129.0446 1.398535 +132.9606 8.438998 +158.9763 4.737293 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028520000000753498 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.0259 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +68.9957 1.986821 +77.9753 0.252134 +78.035 0.159357 +84.9907 100 +106.0299 0.802162 +107.0376 2.455459 +110.0412 10.791873 +132.0332 0.175743 +136.0202 0.178753 +154.0065 8.974112 +176.0327 52.733511 +201.0283 0.308514 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +69.0698 0.101887 +70.0399 95.00466 +72.9837 0.201072 +89.0384 0.564971 +91.0542 0.125377 +98.9995 0.874317 +101.0386 0.109659 +102.0464 3.247166 +119.0491 0.174543 +122.9995 6.771339 +124.0074 1.791023 +129.0446 0.81057 +132.9605 0.656763 +137.0152 5.642787 +138.0231 0.618569 +158.9762 100 +172.9919 2.690984 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028520000000753498 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.0259 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +68.9958 2.057805 +78.035 0.302305 +84.9907 100 +90.0349 0.454398 +107.0377 1.972212 +110.0412 6.024993 +132.033 0.301446 +136.0201 0.107287 +176.0328 2.607525 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03369200004499362 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.1139 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +56.0369 1.481621 +56.0495 3.093896 +57.0448 21.106647 +57.0573 1.470601 +58.0526 18.331611 +58.0651 7.463573 +59.0604 2.497214 +67.0542 1.387163 +68.0495 0.653305 +69.0447 0.947453 +70.0525 3.440255 +70.0651 4.544302 +71.0603 1.571206 +71.0729 0.552024 +72.0444 67.142788 +72.0556 7.898258 +72.0807 7.907856 +73.0634 100 +74.0712 7.980385 +80.0494 0.206561 +81.0446 0.223767 +82.0525 0.555323 +83.0491 1.556763 +83.0603 4.458038 +84.0556 1.532284 +84.0682 0.5739 +85.0759 0.829277 +86.0712 4.999351 +87.079 60.813134 +91.0541 0.136393 +95.0604 0.538288 +96.0681 1.134816 +97.0396 0.373349 +97.076 3.98961 +98.0713 9.440994 +99.0791 0.682753 +99.0917 0.297074 +100.0869 46.871096 +101.0947 1.870957 +105.0532 0.227614 +111.0552 0.138418 +111.0916 0.250951 +112.0869 48.786725 +113.0947 9.664033 +114.1025 50.049882 +119.0688 0.851358 +126.1025 1.792734 +127.0865 1.940805 +127.1104 0.612051 +128.0818 2.484784 +128.1182 3.68134 +129.0896 12.000369 +141.1021 0.210302 +145.0844 0.207625 + +# SampleName = Vinclozolin +# InChI = InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +# InChIKey = FSCWZHGZWWDELK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02450799996722708 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0032 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000010000000000100000000000000000000001000010001000001001100000010101010010011001000100110010100011001111000100000111110000011010101010111111111111000000000000000000000000000 +61.0285 0.231828 +62.9996 0.370393 +64.0029 0.129082 +67.0542 0.261152 +71.0491 0.149605 +81.0335 0.325312 +81.0699 0.31718 +83.0491 0.116112 +98.9841 0.384018 +104.0493 0.30302 +115.054 0.751059 +116.0619 0.375734 +117.0699 0.221717 +130.0649 0.327156 +138.0103 0.281483 +139.0182 0.246172 +140.0492 0.499089 +141.0572 0.626218 +142.0651 1.358015 +143.0729 5.021284 +144.0807 20.054109 +145.0648 0.300682 +146.9765 0.111915 +149.0152 1.064002 +150.023 0.482403 +151.0183 2.285875 +151.0308 0.449012 +154.0651 0.337559 +155.0602 0.148353 +160.0757 0.125195 +162.023 1.03676 +164.026 21.053723 +165.0339 0.806386 +169.0522 1.072744 +170.06 2.204446 +170.9765 0.247141 +171.0679 0.107962 +172.0758 0.243281 +173.9872 100 +174.971 0.766179 +176.026 2.06108 +177.0339 6.143117 +178.0417 15.09891 +179.0495 18.154824 +184.9796 1.021443 +184.9918 2.855725 +185.9872 1.036778 +187.0181 0.68799 +187.9664 0.550125 +188.0706 7.512365 +189.0338 0.271165 +191.0128 0.13953 +194.0368 1.037958 +195.9713 0.617983 +196.992 0.505453 +197.9871 3.560222 +198.9951 0.609716 +199.9663 3.524143 +200.0027 0.411808 +204.0211 2.579807 +205.0289 1.998078 +206.0366 0.818791 +207.0446 2.487293 +212.0028 14.571938 +212.9869 0.143941 +213.9819 0.716928 +214.0184 2.932675 +217.977 21.937602 +221.9871 5.338683 +223.0394 3.431082 +224.0028 1.633654 +225.9822 0.248321 +226.9896 0.151503 +233.024 0.266062 +239.9977 2.612637 +251.0336 0.128777 +267.9926 0.312108 + +# SampleName = Fenuron +# InChI = InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) +# InChIKey = XXOYNJXVWVNOOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1022 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000110000001000000000000100010100001010010001000000101000100101000111000001110111111000000000000000000000000000 +56.013 0.439513 +65.0385 0.499432 +72.0443 100 +77.0385 0.704457 +92.0493 5.35338 +95.049 4.729243 +105.0445 1.209971 +120.0442 1.504181 + +# SampleName = Parathion +# InChI = InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 +# InChIKey = LCCNCVORNKJIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00617799997826296 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0403 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000100110100000001000000100000100000001000100100111000010010101110100101101010011010111011011111111111000000000000000000000000000 +62.9453 0.376951 +63.0228 0.218073 +64.0307 0.472722 +64.9787 3.177518 +65.0385 3.758091 +66.0464 4.093677 +68.0256 0.118049 +68.9793 0.178904 +75.0229 3.411867 +78.0339 0.448348 +78.0464 0.132144 +78.9401 0.160472 +79.0178 0.391654 +80.0494 0.15049 +80.9734 0.10423 +81.0334 0.706972 +82.0413 0.438363 +84.0028 0.674484 +91.0542 0.217968 +92.0255 3.176726 +93.0334 0.447148 +94.0412 100 +95.0489 0.360891 +96.0027 0.82177 +96.9506 0.594225 +97.0105 1.71013 +98.0183 0.439482 +98.9841 2.950634 +100.0073 0.187235 +105.0697 0.373914 +107.0491 0.346706 +108.0028 0.707313 +109.0106 3.352833 +109.0282 1.487421 +110.0184 48.522 +110.0361 2.778026 +111.0439 3.996039 +114.9612 59.821221 +120.0569 0.159928 +121.0395 4.829503 +123.0313 59.025105 +123.9976 1.193216 +125.0054 7.926561 +126.0132 2.465223 +127.021 0.685184 +128.0021 0.598567 +132.9717 0.647691 +137.0166 0.485429 +138.0009 0.522944 +138.9943 1.694001 +139.0085 5.958576 +140.034 13.18844 +150.0297 4.000819 +153.9956 1.454955 +154.9714 3.649011 +155.997 2.490144 +156.0112 3.575067 +170.9662 0.7977 +171.9741 17.124703 +174.0075 14.333769 +184.9872 0.560515 +187.969 0.446969 +188.9767 1.600139 +189.9847 7.431699 +198.9728 0.387621 +200.9646 0.644381 +201.006 0.141361 +202.9976 2.115719 +204.9721 0.425765 +205.9795 1.140582 +216.9831 0.141835 +217.9675 0.172756 +218.9749 2.050898 +220.0001 1.102792 +221.9747 0.191569 +235.9775 3.6981 + +# SampleName = Fonofos +# InChI = InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = KVGLBTYUCJYMND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030270000024756882 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0375 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000010000100100000100000001000000100000000000001000101100101000000000101001101000001000001000111001010100101111000000000000000000000000000 +62.9453 1.395271 +64.9786 0.234474 +80.9558 2.965306 +108.9871 80.971673 +111.0263 1.635134 +126.9977 100 +137.0184 68.890418 +140.959 0.227487 +141.0133 0.683691 +155.029 7.906977 +169.0444 0.301215 +172.9643 0.704352 +200.9956 7.431496 +203.0291 0.304407 +219.0062 2.620503 +247.0378 1.209798 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0159679999853779 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0411 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +58.0089 4.286571 +87.0353 10.301123 +112.0305 1.214501 +113.0147 12.991998 +130.0412 100 + +# SampleName = Parathion +# InChI = InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 +# InChIKey = LCCNCVORNKJIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00617799997826296 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0403 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000100110100000001000000100000100000001000100100111000010010101110100101101010011010111011011111111111000000000000000000000000000 +64.9786 0.526411 +65.0384 0.699895 +66.0464 0.464381 +75.0228 0.192479 +78.0338 0.456884 +80.0494 0.314977 +80.9733 0.310197 +92.0494 1.096015 +94.0412 40.434945 +96.9507 0.456891 +97.0108 0.123789 +98.0059 0.380531 +98.0183 0.1051 +98.9842 0.993094 +105.0698 0.480079 +108.0025 0.156911 +108.0444 0.646966 +109.0104 0.552467 +110.0184 26.49797 +111.0439 0.353405 +114.9612 37.001461 +121.0396 0.503879 +122.0235 0.153732 +123.0313 30.434369 +123.9974 0.199041 +125.0054 2.372053 +126.0132 2.258981 +127.0211 0.128454 +132.9718 0.592696 +137.0165 0.135113 +138.0007 1.715123 +139.0085 3.022864 +140.0341 47.611069 +150.0298 0.692141 +153.9956 1.772873 +156.0112 25.873982 +171.9741 5.013469 +174.0076 7.548759 +174.0219 0.434455 +184.9878 0.121406 +187.9693 0.903146 +188.9769 1.697647 +189.9847 32.842131 +200.9644 0.169963 +202.9976 0.359524 +204.9717 0.731299 +205.9795 2.138922 +216.9828 0.652412 +217.9672 1.315324 +218.9749 6.799795 +220.0004 4.197075 +221.9749 0.362072 +235.9776 100 +253.9881 6.645409 + +# SampleName = 4,6-dinitro-o-cresol +# InChI = InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 +# InChIKey = ZXVONLUNISGICL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004708000005848589 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0204 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000110000010010101100100101100110111010101010001111111111000000000000000000000000000 +63.0241 0.147486 +64.0193 1.385413 +65.0146 0.561747 +65.0397 2.439031 +65.9986 0.451353 +66.0349 0.202925 +67.019 0.196176 +68.9982 0.128009 +78.035 0.16246 +81.0347 0.57659 +88.0192 0.875656 +93.0346 2.234295 +95.0136 0.117043 +109.0296 21.859937 +110.0247 1.090333 +120.0218 0.155188 +121.0295 1.252121 +122.0249 1.397719 +123.0327 6.404772 +134.0248 0.111013 +137.0244 50.670683 +138.0196 3.358084 +139.0274 0.211237 +140.0353 5.074949 +150.0197 6.760653 +151.0275 8.260304 +166.0147 2.25317 +167.0224 27.103248 +180.0177 47.741467 +197.0204 100 +212.0074 0.850769 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03603199999702156 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0266 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +58.0098 17.282995 +58.9938 1.370803 +60.0254 0.122646 +64.0067 0.900096 +65.0145 4.985105 +85.0207 100 +128.0265 5.179934 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028520000000753498 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.0259 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +84.9904 0.398715 +154.0065 100 +176.0327 5.894464 +314.0201 1.68244 + +# SampleName = 4,6-dinitro-o-cresol +# InChI = InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 +# InChIKey = ZXVONLUNISGICL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004708000005848589 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0204 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000110000010010101100100101100110111010101010001111111111000000000000000000000000000 +63.0242 0.467842 +64.0193 3.966462 +65.0033 0.981504 +65.0146 0.813808 +65.0397 10.507135 +65.9985 2.001494 +66.0349 1.570136 +67.019 3.12402 +68.9983 1.234472 +76.0195 0.313798 +78.035 0.294298 +80.0268 1.123617 +81.0347 1.464159 +88.0192 1.66735 +93.0346 7.283599 +108.0217 1.88005 +109.0296 100 +110.0249 3.383203 +120.0218 0.927261 +121.0296 6.487222 +122.0249 10.822765 +123.0327 47.617203 +134.0248 2.322311 +136.0167 0.629099 +137.0244 57.204218 +138.0197 11.148543 +139.0275 2.522051 +140.0354 80.808564 +150.0197 37.630163 +151.0275 12.985723 +166.0145 5.960738 +167.0224 11.331562 +180.0177 59.835567 +197.0204 13.203682 +212.0078 1.178547 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0159679999853779 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0411 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +87.0353 4.719655 +113.0146 8.156761 +130.0412 100 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01948000004858841 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.0405 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +50.0152 0.532419 +51.023 0.273828 +53.0023 0.154502 +65.0386 1.233508 +68.9946 0.330961 +74.015 0.65994 +75.0229 6.304804 +76.0307 0.100312 +77.0386 0.835853 +79.0179 0.498104 +84.9839 0.408324 +86.9996 3.712442 +92.0494 0.831391 +93.0334 3.691894 +93.0573 0.859816 +94.0413 2.702024 +95.0491 6.919795 +98.0362 0.120214 +102.0338 0.272718 +105.0447 1.48064 +110.06 0.279563 +110.9995 3.540546 +111.044 6.804181 +113.0152 4.135191 +114.9944 0.285485 +120.0444 0.962294 +121.0395 1.759165 +129.0101 23.391939 +130.04 1.08751 +138.0106 2.109758 +138.9949 100 +139.0048 37.32581 +149.0213 0.120257 +156.021 2.666561 +176.0319 0.465548 +178.0473 0.424316 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028520000000753498 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.0259 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +68.9958 2.112061 +84.9907 100 +90.0349 0.504281 +107.0377 1.600754 +110.0412 4.261204 +176.0325 0.38349 + +# SampleName = 4,6-dinitro-o-cresol +# InChI = InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 +# InChIKey = ZXVONLUNISGICL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004708000005848589 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0204 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000110000010010101100100101100110111010101010001111111111000000000000000000000000000 +63.0115 0.278338 +63.0241 1.367148 +64.0193 3.740939 +65.0033 1.160597 +65.0145 1.331466 +65.0397 8.845132 +65.9985 3.872377 +66.035 1.254178 +67.0189 4.640572 +68.9982 2.810545 +76.0193 0.389624 +78.035 0.373349 +80.0267 0.567485 +81.0346 2.182788 +88.0192 1.006731 +93.0346 7.202508 +95.0139 0.287554 +108.0217 3.4119 +109.0296 90.531549 +110.0248 3.653716 +120.0216 0.327231 +121.0296 4.018383 +122.0249 16.022782 +123.0327 46.418981 +134.0247 3.149684 +136.0166 0.453628 +137.0244 21.132659 +138.0197 10.946056 +139.0274 2.113175 +140.0354 100 +150.0197 22.484907 +151.0275 4.099589 +166.0146 3.235175 +167.0223 1.841511 +180.0177 18.496169 +197.0204 1.974055 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03603199999702156 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0266 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +58.0098 3.484282 +64.0066 0.214262 +65.0145 0.830243 +85.0207 100 +128.0265 55.049781 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04097600003660773 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.0895 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +129.01 8.174749 +138.9946 100 +139.0058 18.146877 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03603199999702156 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0266 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +58.0098 8.489427 +58.9939 0.255991 +64.0066 0.400654 +65.0145 2.237313 +85.0207 100 +128.0265 16.049586 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01102399994579173 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.075 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +72.9932 0.312851 +75.0088 100 +312.0798 4.625367 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01102399994579173 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.075 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +72.9932 3.266131 +75.0088 100 +111.0008 0.750724 +156.0455 0.327723 +157.0533 1.3534 +158.0611 10.997973 +184.0403 0.428122 +218.0611 0.475797 +252.0221 0.595615 +253.0301 3.164354 +254.0381 1.282924 +255.0457 0.347792 +266.038 0.194354 +268.0536 0.362925 +269.0618 0.308571 +280.0169 0.861822 +281.025 1.49307 +282.0327 4.99002 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04097600003660773 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.0895 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +75.0229 40.663236 +86.9996 7.203832 +110.9995 15.078761 +129.0103 54.837803 +138.9946 69.264402 +139.0058 100 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01102399994579173 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.075 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +72.9932 2.350645 +75.0088 100 +111.0008 1.034356 +157.0534 0.754649 +158.0612 8.976706 +184.0405 0.42757 +218.0609 0.186226 +252.0223 0.150233 +253.0302 1.124897 +254.0379 1.421975 +255.0458 1.432102 +268.0533 0.501964 +269.0613 1.011022 +280.0174 0.161044 +281.0249 0.694527 +282.0327 8.29597 +297.0563 0.15743 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01102399994579173 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.075 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +72.9932 0.943339 +75.0088 100 +111.0007 0.854674 +153.0111 0.202804 +157.0533 0.299095 +158.0611 2.372231 +254.038 0.407968 +255.0457 2.137025 +268.0534 0.330583 +269.0614 1.720149 +270.0696 0.427105 +282.0326 3.91533 +297.0561 4.985625 +312.0798 0.332702 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012416000004122907 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.4007 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +73.0648 82.092569 +100.0755 100 +117.102 77.598146 +209.1167 40.725603 +436.3074 29.319667 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +69.0698 0.144423 +70.0399 100 +137.0153 0.685694 +158.9762 66.41689 +172.9919 11.721263 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0159679999853779 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0411 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +58.0088 86.598709 +60.0245 28.649722 +85.0196 35.912984 +87.0354 57.926732 +112.0306 14.111111 +113.0146 100 +130.0412 87.324465 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +50.0151 1.769839 +51.0229 1.041884 +53.0022 0.973556 +61.0073 3.244328 +62.0151 18.702424 +63.0229 43.645838 +64.0307 0.497728 +65.0386 0.159723 +66.0464 0.123871 +70.04 35.828428 +71.9761 0.293419 +72.9839 64.712095 +74.015 6.368037 +75.0229 16.101822 +76.0307 4.417338 +77.0385 0.587536 +79.0178 0.612761 +81.0335 0.152481 +82.9449 6.863508 +83.9762 0.155146 +84.9839 0.428024 +86.015 1.326325 +87.0229 3.036734 +88.0307 7.14356 +89.0385 100 +96.984 14.511407 +98.9996 11.083143 +101.0386 0.418724 +102.0464 6.602071 +103.0543 0.593115 +105.0447 0.787994 +106.9449 1.788792 +108.9605 0.259991 +115.0541 0.144687 +119.0491 0.150714 +120.0206 0.828228 +122.9996 9.253704 +124.0074 1.20455 +128.0619 0.101435 +129.0446 0.36091 +132.9606 3.428062 +158.9761 0.405087 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03603199999702156 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0266 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +58.0098 3.367475 +64.0066 0.224993 +65.0144 0.718171 +85.0207 100 +128.0265 55.546858 + +# SampleName = Vinclozolin +# InChI = InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +# InChIKey = FSCWZHGZWWDELK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02450799996722708 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0032 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000010000000000100000000000000000000001000010001000001001100000010101010010011001000100110010100011001111000100000111110000011010101010111111111111000000000000000000000000000 +61.0285 0.122644 +81.0335 0.131068 +164.0259 0.776847 +178.0418 0.9241 +179.0496 1.520862 +196.9921 0.195478 +197.9871 0.123844 +199.9662 0.123161 +204.0212 1.13624 +206.0366 0.42692 +207.0446 0.725702 +208.0162 0.157054 +212.0028 2.508204 +214.0184 24.367677 +217.9769 11.503969 +222.0316 0.673335 +223.0393 2.619262 +224.0026 1.312778 +225.9823 0.140294 +229.977 0.122391 +239.9976 6.232367 +242.0132 5.389437 +243.9925 0.395715 +250.0266 0.992527 +251.0346 0.446065 +258.0083 4.168742 +267.9925 6.534758 +286.003 100 + +# SampleName = Dinotefuran +# InChI = InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) +# InChIKey = YKBZOVFACRVRJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014307999975926577 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0993 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100001000001001001110000011100110010001101101100101000101100100001110010100011111000111000100011101101011111110011000000000000000000000000000 +55.0301 5.132459 +61.0043 100 +66.0349 4.659651 +67.0301 0.293811 +68.0506 5.688255 +73.0407 1.126761 +80.0506 1.027244 +82.0298 0.855153 +92.0507 0.281843 +124.0877 0.219998 +125.0718 0.373993 + +# SampleName = Vinclozolin +# InChI = InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +# InChIKey = FSCWZHGZWWDELK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02450799996722708 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0032 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000010000000000100000000000000000000001000010001000001001100000010101010010011001000100110010100011001111000100000111110000011010101010111111111111000000000000000000000000000 +53.0388 0.137053 +61.0284 0.623032 +62.9997 0.662883 +64.003 0.210115 +67.0542 0.114863 +71.0491 0.249241 +81.0335 0.99771 +81.0699 0.182759 +83.0491 0.170836 +93.0698 0.394941 +97.0647 0.194609 +98.9841 1.10312 +99.044 0.173789 +104.0492 0.1251 +105.0698 0.115735 +115.0538 0.791941 +139.0183 0.184957 +140.0494 0.13344 +141.0571 0.220976 +142.0652 0.874764 +143.0729 5.581794 +144.0807 18.134465 +149.0152 0.520745 +150.0228 0.110195 +151.0183 2.612707 +151.0312 0.76059 +158.9759 0.156187 +160.0755 0.145092 +162.023 1.226637 +164.026 27.551354 +165.0338 1.501343 +169.0523 1.165644 +170.06 1.627345 +171.0677 0.155051 +171.9716 0.220844 +172.0757 0.21589 +173.9871 100 +174.971 0.692042 +176.026 2.387635 +177.0339 5.525272 +178.0417 24.904804 +179.0495 42.301924 +184.9796 0.954789 +184.9918 2.605408 +185.9872 2.136233 +187.0185 0.201732 +188.0705 13.174127 +189.0336 0.234562 +190.0048 0.112979 +191.0132 0.553084 +194.0366 1.246101 +195.9715 0.453904 +196.9919 1.438269 +197.9871 4.814799 +198.9948 1.392871 +199.9662 3.682872 +200.0029 0.916176 +204.0211 7.768284 +205.0288 4.721723 +206.0366 1.688529 +207.0445 5.188099 +208.016 0.28361 +209.024 0.195217 +212.0028 36.84246 +212.9867 0.399176 +214.0184 14.68096 +215.9617 0.175995 +216.0656 0.133682 +217.977 89.304334 +221.9871 7.201907 +222.0316 1.220144 +223.0393 16.619784 +224.0026 4.090784 +225.9824 0.735623 +226.9899 0.371622 +229.9777 0.275424 +231.9563 0.242154 +232.0169 0.129497 +233.023 0.725906 +239.9976 11.086987 +242.013 2.542547 +243.9928 0.76616 +251.0346 1.284816 +258.0084 0.580829 +267.9927 1.898409 +286.0032 1.822994 + +# SampleName = Vinclozolin +# InChI = InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +# InChIKey = FSCWZHGZWWDELK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02450799996722708 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0032 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000010000000000100000000000000000000001000010001000001001100000010101010010011001000100110010100011001111000100000111110000011010101010111111111111000000000000000000000000000 +62.9996 0.436491 +71.0491 0.303926 +75.0228 0.102362 +81.0699 0.254065 +91.0542 0.398605 +93.0698 0.106634 +98.9841 0.438414 +102.0465 0.421953 +104.0495 0.985155 +108.0443 0.132319 +110.9996 0.228901 +115.0542 1.697653 +116.062 0.760292 +117.0698 0.775867 +120.0443 0.318554 +129.0102 0.624886 +130.0401 0.320472 +130.0651 0.585377 +137.0151 0.128646 +138.0104 1.552649 +139.0183 2.661719 +140.0495 1.047975 +141.0572 1.136157 +142.0651 2.267365 +143.0729 6.787372 +144.0807 23.854064 +145.0648 1.163202 +146.9761 0.811875 +149.0153 2.097619 +150.0231 1.63974 +151.0183 2.943891 +151.0309 0.372199 +154.0652 0.409777 +155.0603 0.67394 +158.9763 0.104367 +161.0028 0.249018 +162.0104 0.28314 +162.023 1.261108 +163.0183 0.120553 +164.0261 22.600343 +165.034 0.322408 +169.0523 0.984507 +170.0601 2.48513 +170.9763 0.38654 +171.9717 0.450147 +172.0759 0.231151 +172.9666 0.116556 +173.9872 100 +174.9712 0.713719 +176.026 1.598714 +177.0339 6.300643 +178.0417 11.267066 +179.0495 5.292099 +180.0212 0.102481 +184.9797 1.137862 +184.9919 2.083467 +185.9872 0.509729 +187.0182 1.462697 +187.9663 0.528985 +188.0707 3.231394 +194.0365 0.366488 +195.9715 0.791073 +196.9918 0.224887 +197.9872 3.40724 +199.9664 4.000619 +204.021 1.446376 +205.0289 0.650493 +206.0369 0.468731 +207.0446 0.844948 +212.0028 4.296001 +213.9821 0.876614 +214.0183 0.34806 +217.9771 2.598132 +221.9871 3.200506 +223.0394 0.285821 +224.0023 0.490025 +226.9896 0.115715 +239.9971 0.392816 + +# SampleName = Dinoterb +# InChI = InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 +# InChIKey = IIPZYDQGBIWLBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110010000010000000010000110000001000000000110000010010101100100101100111111010111010001111111111000000000000000000000000000 +107.0867 0.932927 +123.0327 0.822247 +136.0532 0.174533 +149.048 0.290909 +150.056 0.965081 +151.0274 0.971163 +151.0764 3.26896 +153.0068 0.268556 +164.0718 0.683654 +166.0509 0.429831 +167.0227 0.165224 +176.0352 0.872101 +177.0431 0.813525 +178.051 1.404222 +179.0714 4.649666 +192.0667 0.150668 +193.0743 1.308745 +194.0459 2.721826 +206.0333 0.238558 +207.0411 31.061881 +208.0615 1.50741 +209.0693 5.034247 +223.0359 0.241618 +224.0439 2.905501 +239.0674 100 + +# SampleName = Vinclozolin +# InChI = InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +# InChIKey = FSCWZHGZWWDELK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02450799996722708 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0032 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000010000000000100000000000000000000001000010001000001001100000010101010010011001000100110010100011001111000100000111110000011010101010111111111111000000000000000000000000000 +61.0284 0.780484 +62.9996 0.15813 +64.003 0.112331 +71.0492 0.178175 +81.0335 1.345812 +81.0699 0.103533 +98.9842 0.318363 +99.0441 0.14762 +143.0728 1.204988 +144.0807 1.417994 +149.015 0.119419 +151.0183 0.536722 +160.9766 0.369241 +162.023 0.122199 +164.026 9.963338 +165.0339 0.47452 +171.068 0.181692 +173.9871 12.144208 +176.0261 0.533769 +177.0339 0.974087 +178.0417 10.984823 +179.0496 23.216956 +184.9793 0.194358 +185.9873 1.234122 +188.0705 2.119274 +191.013 0.197364 +196.9921 1.047155 +197.9872 1.155488 +198.9949 0.62261 +199.9663 0.911547 +200.0027 0.451208 +204.0212 9.825806 +205.0288 1.697361 +206.0368 2.683455 +207.0445 4.371446 +208.016 0.852738 +212.0028 28.998376 +214.0185 45.630948 +216.0652 0.176737 +217.977 100 +221.9873 1.276249 +222.0316 3.454736 +223.0394 26.35974 +224.0026 3.941192 +224.9868 0.462294 +225.982 1.236778 +226.9901 0.104554 +229.9771 0.184781 +231.9565 0.462252 +232.0168 0.101459 +233.0233 0.628551 +239.9977 24.158933 +242.0133 12.772765 +243.9928 3.215002 +250.0266 2.590794 +251.0342 3.210986 +258.0084 7.170434 +267.9927 7.140729 +286.0031 55.295564 + +# SampleName = Dinoterb +# InChI = InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 +# InChIKey = IIPZYDQGBIWLBU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110010000010000000010000110000001000000000110000010010101100100101100111111010111010001111111111000000000000000000000000000 +150.0556 0.124652 +151.0765 0.249585 +176.0351 0.114232 +179.0713 0.401348 +193.0741 0.226754 +194.0461 0.190573 +207.0411 2.531069 +208.0617 0.152967 +209.0693 0.870566 +224.0437 0.445163 +239.0674 100 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04097600003660773 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.0895 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +75.0229 12.402045 +86.9996 5.93018 +110.9995 5.530073 +129.0102 34.96387 +138.9946 100 +139.0057 76.232625 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04917399999726513 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0234 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +78.9943 0.131055 +89.0386 5.445518 +90.0463 0.250678 +94.9892 0.125237 +98.9841 0.12114 +98.9996 0.773185 +105.07 0.101474 +107.0491 0.195203 +112.9999 0.302754 +121.0647 0.517807 +125.0153 52.370258 +127.0154 100 +135.0804 0.692566 +139.0309 0.13616 +143.0258 0.210959 +145.0261 0.459911 +183.0209 0.117531 +185.0362 0.338626 +197.0365 0.114956 +215.0468 2.775184 +218.9971 0.39862 +237.0077 0.196649 +251.0236 2.184483 + +# SampleName = 4,6-dinitro-o-cresol +# InChI = InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 +# InChIKey = ZXVONLUNISGICL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004708000005848589 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0204 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000110000010010101100100101100110111010101010001111111111000000000000000000000000000 +64.0193 0.17524 +93.0347 0.129911 +109.0296 0.978968 +123.0325 0.254693 +137.0244 4.267318 +150.0194 0.235801 +151.0274 0.561385 +167.0224 4.628073 +180.0177 3.474614 +197.0206 100 + +# SampleName = Fonofos +# InChI = InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = KVGLBTYUCJYMND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030270000024756882 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0375 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000010000100100000100000001000000100000000000001000101100101000000000101001101000001000001000111001010100101111000000000000000000000000000 +62.9452 0.374385 +80.9557 0.631296 +108.9871 29.713173 +111.0263 0.3103 +126.9976 30.851773 +137.0185 100 +141.0132 0.203865 +155.0289 11.394785 +169.0445 0.570107 +200.9955 4.92069 +219.0062 3.85392 +247.0375 15.926497 + +# SampleName = Fonofos +# InChI = InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = KVGLBTYUCJYMND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030270000024756882 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0375 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000010000100100000100000001000000100000000000001000101100101000000000101001101000001000001000111001010100101111000000000000000000000000000 +62.9453 96.614925 +64.9786 0.649479 +77.0151 0.645633 +77.0385 0.683925 +78.0464 0.579117 +80.9558 100 +90.9765 2.056258 +94.9173 7.70113 +95.0491 7.2358 +105.0447 1.662586 +108.9871 45.880208 +110.0184 0.859506 +111.0263 3.937436 +126.9977 72.476691 +138.9765 0.842611 +140.9595 0.125241 +141.0134 0.220362 +145.008 0.173386 +156.9868 0.152116 +170.9485 1.611405 +174.9977 0.743369 + +# SampleName = Fonofos +# InChI = InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = KVGLBTYUCJYMND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030270000024756882 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0375 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000010000100100000100000001000000100000000000001000101100101000000000101001101000001000001000111001010100101111000000000000000000000000000 +62.9453 42.6637 +64.9786 0.671198 +77.0151 0.458794 +77.0385 0.151207 +78.0464 0.137675 +80.9558 67.985882 +90.9765 1.65161 +94.9173 5.501535 +95.0491 2.313614 +105.0448 0.68198 +108.9871 69.551895 +110.0184 0.353173 +111.0262 4.732114 +126.9977 100 +137.0185 0.305911 +138.9764 0.599506 +140.9591 0.131857 +141.0135 0.383619 +156.9873 0.177191 +170.9485 0.697039 +172.9643 0.455315 +174.998 0.330478 +200.9961 0.404355 + +# SampleName = 4,6-dinitro-o-cresol +# InChI = InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 +# InChIKey = ZXVONLUNISGICL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004708000005848589 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0204 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000110000010010101100100101100110111010101010001111111111000000000000000000000000000 +63.0115 0.235869 +64.0193 3.48254 +65.0146 0.962642 +65.0397 5.88317 +65.9985 1.418472 +66.035 0.857102 +67.0189 0.474094 +68.9982 0.834791 +76.0194 0.206414 +78.035 0.352282 +80.0267 0.190629 +81.0346 1.161805 +88.0193 1.353938 +93.0346 5.933914 +95.0139 0.305584 +108.0217 0.259599 +109.0296 72.986475 +110.0247 2.950457 +120.0215 0.263684 +121.0296 6.068141 +122.0247 4.738689 +123.0327 23.810037 +134.025 1.043126 +137.0244 95.936838 +138.0196 10.468429 +139.0276 1.26933 +140.0353 29.553926 +150.0196 27.599405 +151.0274 18.916281 +166.0145 5.99808 +167.0224 32.578991 +180.0177 100 +197.0204 74.563246 +212.0074 1.071693 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272399993647923 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.0823 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +93.0346 0.219336 +115.0554 0.246917 +142.0661 100 +143.0501 7.104081 +168.0454 39.37608 +216.0819 1.831229 +218.0974 4.099703 +227.0739 4.026354 +228.0818 10.502815 +244.0765 1.95481 +246.0923 93.526263 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 0.600537 +66.0464 0.160882 +77.0383 0.119834 +92.0495 19.141844 +93.0572 20.441739 +95.0491 0.151969 +110.06 0.127036 +128.062 0.221753 +129.07 0.101997 +143.0856 0.676678 +152.0622 0.34139 +153.0699 1.95587 +155.0728 0.582041 +168.081 0.240281 +169.0892 0.622412 +170.0964 100 + +# SampleName = Methidathion +# InChI = InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 +# InChIKey = MEBQXILRKZHVCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0324619999787501 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.9691 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000110000001000000000010000100000000000000100000101001011010000110001111100101000101011100001011110101100100000011011110010111001111111110011000000000000000000000000000 +58.0288 56.935907 +71.024 62.438303 +85.0396 100 +103.0502 11.852019 +117.0658 0.501196 +142.993 0.497723 +145.0066 5.010905 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04917399999726513 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0234 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +63.0229 0.351226 +65.0387 0.130787 +66.0465 0.142516 +72.9839 0.189303 +78.9944 0.405921 +79.0542 0.153334 +89.0386 14.30727 +90.0464 1.80055 +91.0542 0.2714 +98.9996 4.254605 +103.0541 0.138172 +105.07 0.275695 +112.9998 1.591008 +121.0647 0.365166 +125.0154 50.019038 +127.0155 100 +135.0805 0.130835 +145.0263 0.306748 +203.9738 0.23722 +215.0467 0.219254 +218.9971 0.253723 +251.0237 0.278483 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272399993647923 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.0823 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +142.0661 7.746339 +168.0453 0.21966 +228.0815 0.149272 +246.0923 100 +290.0822 9.928471 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002825999985134331 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0089 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +88.0087 3.608467 +93.0345 9.013679 +131.0137 100 +159.0084 2.50639 +175.0204 27.793907 +203.0153 4.475356 +203.0348 3.065257 +221.0253 4.378355 +231.0293 3.558434 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019276000045920227 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0968 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +65.0385 19.104557 +77.0384 0.151873 +91.0541 0.178886 +93.0334 7.99097 +95.0491 1.06583 +98.0361 0.472739 +103.0542 2.53893 +105.0335 1.350488 +105.0448 0.375024 +111.044 7.999769 +115.0541 1.118148 +116.0493 0.115584 +117.0698 9.256616 +120.0443 0.335419 +121.0283 44.507581 +121.0395 10.505174 +126.0463 0.307071 +127.0542 6.238561 +128.0619 1.085443 +130.0287 4.302606 +130.0399 0.715302 +140.0493 0.303287 +143.073 12.540183 +144.0807 76.426189 +145.0647 34.643288 +149.0233 100 +155.0602 21.11862 +156.0573 0.132611 +167.0338 0.824949 +191.0854 0.28715 +200.0615 0.131803 +201.0698 1.425195 +202.0772 0.551611 +205.0649 0.431584 +217.0885 0.861868 +218.0961 0.182373 +219.0804 3.479982 +227.0728 7.48371 +228.0807 6.129735 +229.0761 1.099932 +244.0757 0.36027 +245.0832 0.17666 +246.0912 1.293714 +256.0756 34.29017 +274.0865 0.592832 + +# SampleName = Naptalam +# InChI = InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) +# InChIKey = JXTHEWSKYLZVJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272399993647923 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.0823 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000010001000010000001010001011000010101000100001110001000101111011111000000000000000000000000000 +93.0345 0.102093 +142.0661 38.867216 +143.0501 1.833123 +168.0454 14.733596 +216.0819 0.437276 +218.0972 1.963877 +227.0739 1.028869 +228.0817 6.527244 +244.0766 0.690242 +246.0923 100 + +# SampleName = Vinclozolin +# InChI = InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 +# InChIKey = FSCWZHGZWWDELK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02450799996722708 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0032 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000010000000000100000000000000000000001000010001000001001100000010101010010011001000100110010100011001111000100000111110000011010101010111111111111000000000000000000000000000 +62.9995 0.112691 +64.0029 0.143521 +67.0542 0.464005 +75.0229 0.824217 +79.0541 0.305327 +80.0495 0.410516 +81.0698 0.335923 +91.0542 0.504632 +95.049 0.477708 +96.0443 0.329908 +98.9841 0.531895 +102.0463 0.66747 +103.0541 0.519057 +104.0494 7.810809 +105.0699 0.115952 +108.0443 0.604782 +110.9994 0.654039 +112.0073 1.388367 +115.0541 5.339962 +116.0619 1.531601 +117.0697 2.630812 +120.0443 1.16319 +126.0462 0.295745 +127.0541 0.646561 +128.0494 0.860426 +129.0101 2.34232 +130.0055 0.269658 +130.0399 1.765964 +130.0651 0.92637 +132.9603 0.552919 +138.0104 5.608046 +139.0058 2.361843 +139.0182 9.261659 +140.0494 1.901988 +141.0572 1.789406 +142.0652 3.846109 +143.0729 12.059531 +144.0807 22.571614 +145.0647 3.983185 +146.06 0.372739 +146.9762 2.521903 +149.0152 2.933519 +150.023 2.38245 +151.0182 4.303879 +154.0053 0.284131 +154.0651 0.398027 +155.0602 2.711837 +156.0443 0.150464 +158.9761 0.290949 +160.0073 0.272971 +160.0757 0.284284 +161.0026 1.020897 +162.0108 0.505392 +162.023 1.713962 +163.0182 0.390851 +164.026 25.164639 +169.0521 0.789834 +170.06 2.406835 +170.9762 0.158444 +171.9716 0.678654 +172.0752 0.115737 +172.9668 0.308803 +173.9871 100 +174.9708 0.719453 +176.0261 0.98016 +177.0338 5.432088 +178.0416 10.344259 +179.0496 1.27854 +180.021 0.375938 +184.9794 1.313352 +184.9916 1.155984 +187.0182 2.461538 +187.9663 0.408996 +188.0703 0.810384 +190.0053 0.157019 +197.987 3.755459 +199.9663 3.583938 +204.0212 1.117824 +205.0286 0.149412 +207.0446 0.32767 +210.9949 0.259043 +212.0027 2.14007 +213.9821 0.966117 +217.9772 0.312351 +221.9872 1.60029 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002825999985134331 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0089 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +78.9591 2.938164 +93.0347 13.614614 +130.0172 3.48707 +131.0136 100 +175.0204 9.697862 +203.0347 3.918352 +231.0299 3.987166 + +# SampleName = 4,6-dinitro-o-cresol +# InChI = InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 +# InChIKey = ZXVONLUNISGICL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004708000005848589 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0204 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000110000010010101100100101100110111010101010001111111111000000000000000000000000000 +64.0194 0.209503 +65.0397 0.219184 +93.0345 0.266305 +109.0296 2.045648 +123.0327 0.521629 +137.0244 8.320507 +138.0196 0.314835 +150.0197 0.459942 +151.0275 0.911181 +166.0144 0.243442 +167.0224 8.122368 +180.0177 6.833195 +197.0206 100 + +# SampleName = Phosmet +# InChI = InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 +# InChIKey = LMNZTLDVJIUSHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012493999975049519 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.0018 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000000000000000000100000101000001010100110011001100111001101010100001000110101100100000111010011010111001111111111111000000000000000000000000000 +50.0152 0.256679 +51.0229 0.312657 +53.0387 0.587123 +67.0543 0.631799 +69.0699 0.253721 +77.0385 3.296968 +81.0335 0.566416 +92.0255 0.414069 +92.0369 0.368824 +95.0492 19.241826 +104.0257 0.347207 +104.0496 5.045632 +105.0336 26.275127 +105.0448 3.900626 +120.0447 1.082201 +130.0289 8.834113 +130.0401 2.340755 +132.0443 3.455458 +133.0285 63.408256 +160.0394 100 +178.0502 0.268815 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01102399994579173 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.075 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +72.9932 0.625905 +75.0088 100 +111.0007 0.290874 +158.061 0.14519 +255.0458 0.406523 +269.0614 0.82683 +270.0692 1.308446 +297.0562 3.500755 +301.0503 0.153813 +312.0798 4.43791 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002825999985134331 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0089 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +78.959 4.689542 +93.0346 13.765484 +131.0137 100 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01102399994579173 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.075 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +72.9932 1.282445 +75.0088 100 +111.0008 1.465328 +153.0111 0.123823 +157.0534 0.612682 +158.0611 5.088211 +184.0403 0.204364 +253.03 0.145039 +254.0378 0.864773 +255.0457 2.117606 +266.0377 0.137029 +268.0538 0.406715 +269.0614 1.748437 +281.0251 0.140127 +282.0326 6.566949 +297.0561 1.790724 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 133 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +50.0152 0.138841 +51.0228 0.159978 +52.0183 0.426144 +53.0024 0.900541 +53.0387 0.370768 +53.9976 0.230428 +54.0339 0.272285 +63.0229 0.310609 +64.0183 0.193108 +64.0307 0.420983 +65.0261 1.201287 +65.0386 3.484741 +66.0339 5.22102 +66.0465 3.410565 +67.0178 0.328009 +67.0291 0.451672 +67.0417 4.395889 +68.0131 0.321172 +68.0495 3.368173 +69.0084 0.39341 +69.0335 0.363328 +69.9924 0.781724 +70.0651 0.21459 +71.0855 14.354677 +76.0182 0.812757 +77.026 1.340974 +78.0339 12.259594 +79.0291 1.331176 +79.0416 1.404223 +79.0542 1.380264 +80.0495 18.967579 +81.0335 1.691992 +81.0573 3.844771 +82.0288 0.27254 +82.0413 0.828442 +84.0444 0.264477 +90.0339 0.86325 +91.0417 37.471896 +92.0368 2.208313 +92.0495 10.930697 +93.0084 0.319188 +93.0447 4.279944 +93.0573 2.177463 +94.0288 1.43392 +94.0414 1.297937 +94.0526 2.908621 +94.0651 0.410587 +95.0366 0.692145 +95.0491 1.067593 +95.0604 0.390711 +96.0444 7.169402 +96.057 1.28589 +97.0521 0.176004 +98.0601 1.10993 +103.0292 3.701489 +103.0417 5.189967 +104.0368 1.540039 +104.0495 1.484035 +105.0448 5.548208 +106.0287 2.004499 +106.0411 0.382269 +106.0528 1.810952 +106.0652 3.280052 +107.024 1.659417 +107.0366 1.05718 +107.0604 4.85901 +108.0444 8.692628 +108.0683 1.846217 +109.0397 0.763923 +109.0522 4.964558 +110.06 2.377632 +112.0394 0.425302 +116.0496 0.226976 +117.0447 5.57708 +117.0574 0.770958 +118.0525 42.134967 +119.0604 27.26575 +120.0193 1.239628 +120.0444 4.994947 +120.0557 1.499942 +120.0683 1.958788 +121.0032 2.089116 +121.0397 6.665101 +121.0521 0.395787 +121.0635 0.390934 +122.0474 2.822285 +122.0599 0.318585 +123.0554 0.70587 +124.0393 1.337032 +126.0549 6.264781 +129.0448 1.944074 +130.04 1.647522 +130.0526 7.444354 +131.0239 1.583291 +131.0479 4.507205 +131.0604 6.026494 +132.0319 1.182942 +132.0557 2.351996 +133.0397 4.759522 +134.0475 0.349191 +134.0601 3.612533 +135.0553 10.871749 +136.0394 0.726285 +136.0632 4.246532 +137.0708 0.723894 +138.0297 0.840792 +138.0551 0.196154 +139.0503 1.112525 +145.0398 2.78544 +146.0478 1.468196 +147.0554 23.533252 +148.0508 2.519901 +148.0632 35.309231 +149.0585 22.785725 +149.0709 2.219645 +150.0423 2.097513 +150.0665 1.38549 +151.05 0.906815 +159.0425 1.157184 +160.0506 7.400267 +163.0503 7.280794 +164.0581 6.419208 +165.0659 8.249996 +166.0614 1.982331 +166.0736 2.135004 +176.0455 3.033691 +177.0534 28.200768 +178.0612 25.144117 +179.0452 4.894946 +181.0608 0.304923 +194.0561 100 +195.0639 40.756573 +212.0667 72.809128 + +# SampleName = Oryzalin +# InChI = InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) +# InChIKey = UNAHYJYOSSSJHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0874 +# NumPeaks = 212 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110111101100101110100000111001110100000100100101000101001101101110010100011100101101010101011111101011011111111000000000000000000000000000 +50.0035 0.352582 +57.9935 0.405774 +61.9706 10.16859 +63.0115 0.269006 +63.9625 6.52936 +64.0193 2.855173 +65.0145 12.772248 +65.9985 13.366533 +67.0302 1.105072 +68.0142 2.325018 +73.0295 1.243198 +74.0037 0.48342 +76.0192 1.034184 +77.0145 3.343377 +77.9656 100 +78.9733 5.36662 +79.9812 24.517662 +81.0219 0.313604 +88.0067 0.515596 +88.0192 0.436533 +89.0145 11.637579 +89.9986 0.551417 +90.0097 0.572702 +90.0224 0.488487 +90.035 0.292656 +91.0302 6.148268 +92.0143 2.860474 +93.0095 4.804665 +93.0458 0.551522 +93.9604 0.496753 +94.0298 2.000185 +95.0142 0.251768 +95.0251 1.189417 +96.0091 1.671734 +97.0408 0.7242 +101.0147 0.23702 +102.0098 3.037964 +102.0224 0.537379 +104.0255 0.259999 +104.0381 0.513159 +105.0094 2.180904 +105.022 1.64853 +105.0458 1.077373 +106.0173 6.334707 +106.041 0.425194 +107.0251 5.701622 +107.0377 0.376877 +108.0331 3.040922 +108.0456 0.55911 +108.0567 0.38448 +109.017 0.449517 +109.0407 1.419877 +115.0302 1.235752 +116.0255 25.041327 +117.0095 1.434118 +117.0334 0.279082 +117.046 1.517366 +118.0412 5.019246 +119.0251 9.111953 +120.0091 0.570156 +120.0204 0.519238 +120.0329 1.413978 +120.0455 0.513577 +120.0568 6.11653 +121.0408 9.354326 +122.0248 3.264348 +122.0486 1.74153 +123.02 1.073782 +123.0565 0.294977 +124.0279 2.397083 +129.0334 4.512562 +130.0171 0.569145 +130.041 1.41045 +131.0249 0.334659 +131.0489 5.797994 +131.0615 0.979592 +132.0202 0.430905 +132.033 6.434091 +132.0567 1.306451 +132.0693 0.561406 +133.0284 3.381515 +133.0408 3.823881 +133.0773 0.635929 +134.025 0.51549 +134.0361 4.761661 +134.0485 1.690578 +134.0614 1.968372 +135.0203 3.384878 +135.0439 1.73379 +135.0564 1.522299 +136.0516 4.551572 +136.0641 0.53327 +137.0357 1.601776 +142.0409 1.138897 +143.0614 1.444659 +144.0202 1.506798 +144.0567 1.602713 +144.0693 1.892237 +145.0282 2.9903 +145.0406 1.688912 +145.0647 0.480513 +145.0771 1.074851 +146.036 5.589263 +146.0486 2.770983 +146.0596 0.44976 +146.0724 2.672979 +147.02 1.710239 +147.0438 20.640705 +147.0562 4.449903 +148.0151 0.438379 +148.028 3.849182 +148.0517 1.552341 +149.0356 4.077952 +149.0721 1.127701 +150.0308 2.652214 +151.0388 1.325615 +152.0228 3.132468 +156.0567 1.696163 +157.0519 1.249188 +157.0645 3.595087 +158.036 1.896978 +158.0485 0.494318 +158.0721 2.528532 +159.0313 0.314982 +159.0437 1.117506 +159.0567 1.939027 +159.0799 1.067551 +160.0393 0.628869 +160.0518 3.904365 +160.0642 3.853455 +161.0357 1.75857 +161.0593 0.522246 +161.072 6.674325 +162.0309 5.119767 +163.0149 1.420432 +163.0261 1.905359 +163.0391 0.507647 +163.0513 0.416228 +163.0878 0.283885 +164.0103 1.421068 +164.0466 0.372134 +165.0419 0.432689 +171.0678 0.958391 +172.0517 1.822175 +173.0595 2.504674 +174.0672 12.126381 +175.0261 1.142464 +175.0514 2.297741 +175.0748 1.158261 +176.0335 1.268849 +176.0465 1.047987 +176.0589 0.339339 +176.0826 0.560442 +177.0419 2.552542 +177.0667 0.576013 +180.029 0.353041 +182.021 2.951354 +183.0235 1.112446 +186.0105 2.692512 +186.0544 1.124932 +187.0625 1.75226 +187.124 0.269315 +188.0464 0.249659 +190.062 1.262329 +191.0211 2.342128 +192.0291 4.372035 +192.9949 1.333192 +194.0029 2.17249 +194.9868 1.58781 +196.0187 1.24098 +197.0024 1.420088 +199.0183 1.393812 +200.9972 1.020324 +202.0499 0.725588 +203.0575 4.007376 +204.0653 1.872208 +204.0778 0.398714 +205.0363 0.498489 +211.0056 3.526116 +212.0136 2.389125 +212.9976 1.13235 +220.0183 0.567569 +221.0681 1.336457 +221.9979 0.405087 +222.0342 3.436162 +223.0421 3.620476 +224.0134 1.561165 +224.05 0.292842 +225.0337 0.459844 +226.9881 3.48771 +227.0007 3.496246 +228.0084 5.05493 +238.0291 1.012079 +239.0375 0.317365 +240.0081 0.554048 +240.0448 0.611081 +241.0037 8.59044 +244.0036 2.934275 +251.0249 2.104261 +255.9911 0.440839 +256.0399 0.51767 +258.0557 0.487803 +267.0193 3.37056 +268.0273 4.116208 +272.0352 0.336665 +272.9934 2.642281 +281.0352 0.316397 +281.126 0.567529 +283.0496 0.332096 +299.0453 1.173701 +309.0672 0.376901 +345.0867 0.491915 + +# SampleName = Phosmet +# InChI = InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 +# InChIKey = LMNZTLDVJIUSHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012493999975049519 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.0018 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000000000000000000100000101000001010100110011001100111001101010100001000110101100100000111010011010111001111111111111000000000000000000000000000 +69.0698 0.228859 +77.0383 0.229582 +95.0493 0.219872 +104.0254 0.151239 +105.0336 1.032542 +130.029 0.781991 +132.0447 0.177167 +133.0285 6.506526 +142.9927 0.189651 +160.0393 100 +178.0497 0.749365 + +# SampleName = Oxadixyl +# InChI = InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 +# InChIKey = UWVQIROCRJWDKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1339 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000000000000001001000000010010000011111100100000100111100101101111101110001101111011111011111001111111111111000000000000000000000000000 +56.0497 0.265117 +58.0652 1.352893 +65.0386 0.948195 +77.0386 0.820968 +79.0543 3.886543 +88.0394 0.974128 +89.0386 0.267639 +90.0465 0.394842 +91.0543 9.500096 +92.0495 0.345525 +93.0699 1.952049 +94.0653 0.145264 +95.0492 5.816197 +102.055 1.758771 +103.0543 3.058663 +104.0621 0.468324 +105.0449 1.190738 +105.07 9.920582 +106.0652 0.438372 +106.0779 0.319286 +107.0857 0.436878 +115.0543 1.462528 +116.0494 0.24147 +117.0573 28.014481 +118.0652 16.404529 +119.073 0.586417 +119.0856 6.61388 +120.0808 7.668118 +121.0648 1.296309 +123.0805 0.586211 +130.0654 1.03202 +131.0731 0.927687 +132.0809 100 +133.0886 6.474908 +134.0966 1.769055 +145.0761 0.615211 +146.0968 0.274181 +147.0919 0.444655 +148.0757 0.540153 +149.0234 0.379485 +149.0836 0.118133 +159.0918 0.58541 +160.0757 0.151015 +160.0996 0.270347 +161.071 0.128159 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028520000000753498 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.0259 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +68.9958 0.191668 +77.9752 0.131922 +84.9906 17.333587 +107.0378 0.263633 +110.0412 1.713842 +111.0007 0.208875 +136.0206 0.137613 +154.0065 100 +176.0327 66.294725 +201.0281 0.753879 +314.0199 2.742647 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0159679999853779 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0411 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +87.0353 3.10743 +113.0147 2.143023 +130.0412 100 + +# SampleName = Pretilachlor +# InChI = InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3 +# InChIKey = YLPGTOIOYRQOHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017248000062863866 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1725 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010010000100100011111101101100010001011001111001001001001111001111111111111000000000000000000000000000 +62.9997 0.275045 +65.0386 1.097309 +75.9949 1.205431 +76.9789 8.833702 +77.0384 1.064694 +79.0543 19.20798 +90.0104 0.256565 +90.0463 0.170019 +91.0543 22.607379 +93.0699 2.678722 +94.0651 1.779708 +95.0492 9.709629 +103.0543 15.292366 +104.0621 0.959749 +105.07 57.250804 +106.0651 2.88624 +115.0543 1.722134 +116.0621 0.993886 +117.0574 12.358996 +117.0699 2.876721 +118.0652 27.616875 +119.073 11.386901 +119.0855 1.199603 +120.0808 22.147046 +121.0648 1.527141 +122.0964 0.22588 +128.062 0.698511 +129.0698 1.349461 +130.0653 15.416531 +131.0731 15.147506 +131.0857 1.844133 +132.0808 100 +133.0887 0.800954 +133.1012 0.558274 +134.0965 2.902464 +143.0732 1.355542 +144.0809 10.978874 +145.0887 7.675178 +146.06 1.172226 +146.0965 11.11124 +147.1044 75.484742 +148.1121 13.680831 +149.0963 0.174193 +153.0469 0.269701 +156.0806 0.642788 +157.0887 1.651484 +158.0966 3.818426 +159.1048 0.647095 +160.1122 24.680029 +161.0835 0.67183 +170.0367 1.512066 +171.104 0.182239 +172.1122 1.462633 +173.1203 0.192003 +174.0913 0.922396 +174.1278 2.288309 +176.1435 15.559875 +178.0416 0.265825 +180.0576 0.177641 +182.0734 0.186666 +188.1072 3.987177 +196.0525 0.648653 +198.0682 0.204017 +202.1231 1.415813 +252.1155 1.613058 + +# SampleName = Methidathion +# InChI = InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 +# InChIKey = MEBQXILRKZHVCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0324619999787501 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.9691 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000110000001000000000010000100000000000000100000101001011010000110001111100101000101011100001011110101100100000011011110010111001111111110011000000000000000000000000000 +58.0288 32.58173 +71.024 61.328322 +85.0396 100 +103.0503 10.158216 +117.066 0.179154 +142.9928 0.354535 +145.0067 13.129431 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0349919999962367 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1121 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +121.0279 0.267015 +147.0803 16.538916 +163.0388 99.273432 +189.0545 0.403126 +191.034 0.146252 +205.0498 0.480242 +251.0701 36.364484 +291.1012 2.946252 +309.1118 100 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0349919999962367 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1121 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +65.0385 0.291079 +68.9971 0.37328 +77.0384 0.128916 +91.0542 1.272161 +95.0491 0.954274 +103.0542 0.117842 +105.0335 0.109634 +105.0698 0.354782 +119.0487 0.13543 +121.0283 5.945292 +128.0621 0.15478 +129.0698 3.991502 +131.0491 3.320381 +143.0853 0.102423 +147.0804 14.214105 +155.0854 2.404182 +157.0282 0.348276 +163.0388 87.760458 +165.0697 0.317657 +167.0856 0.916214 +171.0803 1.379079 +173.0227 0.118611 +175.0389 1.425825 +178.0775 0.41479 +179.0855 0.591717 +183.0804 10.644284 +189.0547 1.576626 +191.0337 20.193957 +195.0803 0.936597 +205.0648 1.387025 +207.0804 0.332162 +223.0752 4.790412 +233.0596 1.942957 +249.0544 0.161829 +251.0702 100 +291.1021 0.576384 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0349919999962367 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1121 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +51.0229 0.203805 +53.0022 0.228746 +53.0387 0.67952 +55.0178 0.109377 +65.0385 16.971728 +68.997 5.875313 +77.0385 3.125414 +79.0542 1.481999 +89.0384 2.254342 +91.0541 12.230242 +93.0334 9.000458 +95.049 46.598473 +102.0462 1.081349 +103.0541 17.47146 +105.0334 1.203923 +105.0447 5.41979 +105.0697 0.698196 +107.049 0.616021 +111.0439 8.886793 +115.0541 1.489998 +119.049 2.764504 +121.0283 100 +128.0619 4.645352 +129.0334 3.30234 +129.0446 1.023281 +129.0697 6.338753 +130.0413 1.270303 +131.049 7.057148 +139.0388 3.257523 +141.0697 0.698509 +145.0283 1.906972 +145.065 0.993118 +147.0802 1.340896 +152.0619 5.890805 +153.0697 6.262628 +154.0776 2.315317 +155.0853 31.203481 +157.0283 1.953508 +163.0388 31.734556 +165.0697 8.825461 +166.0776 1.436625 +167.0854 10.10038 +173.0229 0.596366 +175.0388 1.827912 +176.0619 1.605143 +177.0698 2.505216 +178.0775 11.368257 +179.0855 0.784881 +181.0649 0.957186 +183.0803 5.129797 +189.0546 0.567772 +191.0337 23.55212 +193.0756 0.143155 +194.0725 0.189311 +195.0801 1.525511 +205.0647 6.206525 +207.0805 0.185074 +223.0751 6.956283 +233.0595 2.589936 +234.0671 0.289838 +249.0543 1.054155 +251.0699 1.825628 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.035441999955310166 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.0711 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +62.9641 60.173466 +65.0145 2.225764 +68.0254 0.98727 +78.9591 17.447632 +80.0254 0.596686 +80.9747 5.989325 +92.0254 13.37188 +92.9747 0.717676 +93.9826 0.42096 +107.0363 51.130247 +110.9853 0.695675 +133.0394 0.114489 +134.0472 100 +151.0164 1.285026 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0976 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 40.526399 +83.0139 2.783211 +91.0555 0.307764 +92.0269 0.259968 +93.0346 4.883539 +101.0397 0.71373 +108.0217 0.251724 +115.0555 0.234009 +117.0348 75.233184 +119.0502 0.785449 +129.071 0.16897 +130.0424 2.301917 +133.066 1.566059 +135.0454 0.699663 +141.0711 0.23113 +143.0502 0.291137 +145.066 0.717357 +157.066 1.805593 +161.0245 100 +187.0764 0.356293 +193.066 0.812554 +195.0816 3.220229 +205.0661 0.969133 +206.0738 9.900616 +219.0816 1.075092 +221.0608 2.017923 +221.0973 1.585992 +222.0687 2.352255 +223.0765 4.354868 +233.0975 0.297122 +245.098 0.339476 +248.0851 0.199118 +249.0558 1.043168 +250.0637 90.920006 +261.092 1.205857 +282.0534 0.207628 +307.098 0.371361 + +# SampleName = Warfarin +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 +# InChIKey = QTXVAVXCBMYBJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0976 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 0.332069 +117.0346 0.202131 +161.0245 11.921987 +223.0766 0.193394 +250.0637 2.592674 +263.1073 0.123338 +307.0976 100 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0159679999853779 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0411 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +58.0089 0.807572 +87.0352 3.048545 +113.0145 0.984918 +130.0412 100 + +# SampleName = Tenofovir +# InChI = InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 +# InChIKey = SGOIRFVFHAKUTI-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016558000027089292 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.0856 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000110000000010000100001000000000000000010001001001010110011100000000011010111011100100100110001110111001111101011110101010101111011111111111000000000000000000000000000 +53.0023 0.320937 +58.0653 0.296579 +59.0492 12.402607 +64.9787 11.688898 +67.0291 0.319302 +68.0494 0.912589 +71.0491 0.960537 +78.0338 0.13294 +80.0495 0.323187 +82.04 2.102534 +82.9892 2.022772 +92.0242 0.130113 +94.0399 1.115365 +94.9892 0.283927 +95.0603 0.415356 +95.9971 0.275189 +97.0049 0.2747 +104.0244 0.113895 +105.0101 1.106775 +105.0447 2.25217 +106.04 0.11118 +107.0604 0.729338 +108.043 0.859318 +108.0557 0.112883 +109.0509 1.308596 +112.0506 0.194193 +112.9998 9.294539 +119.0352 4.387433 +121.0508 1.15589 +122.0712 2.192352 +125.0709 0.258713 +131.0103 0.14646 +131.0352 1.249523 +132.0556 7.237233 +133.0508 0.445283 +134.0588 0.632216 +134.0713 2.007433 +135.0539 5.131477 +136.0618 44.799412 +137.0458 3.359135 +148.0618 8.410506 +149.0458 5.992465 +149.0696 0.474945 +149.0822 7.926319 +150.0661 0.910189 +152.0819 2.127634 +159.0665 49.174278 +161.0695 1.536826 +162.0773 0.862064 +166.0723 0.434458 +174.0779 0.110678 +176.0931 100 +177.077 21.79239 +182.0228 0.288069 +192.0879 1.244807 +194.1036 0.329263 +206.1036 3.463221 +212.0335 0.613134 +222.0981 0.48489 +240.0644 4.901602 +252.0646 0.715093 +270.0749 0.578116 +288.086 0.302623 + +# SampleName = 1,3-Dimethylpteridine-2,4-dione +# InChI = InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3 +# InChIKey = LMXZVISHHDYBFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.072 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110000100010011010110010001100010100001001110000100000001110000111100111000101011111111000000000000000000000000000 +58.0287 0.107509 +81.0446 0.168989 +108.0556 0.508017 +120.0555 0.187743 +122.0711 0.258135 +132.0558 0.12569 +149.0822 0.901033 +193.0719 100 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03360000002317065 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.05 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +58.0087 1.215329 +59.9665 0.172078 +60.0244 0.985885 +61.0107 3.476995 +67.0291 0.528288 +69.0083 0.151324 +73.0106 10.214618 +74.9899 0.76293 +85.0196 3.46748 +87.0353 10.913362 +91.0212 0.112428 +101.0056 1.587074 +112.0305 4.977525 +113.0145 35.546555 +130.0412 100 +131.025 2.493707 + +# SampleName = Pretilachlor +# InChI = InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3 +# InChIKey = YLPGTOIOYRQOHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017248000062863866 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1725 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010010000100100011111101101100010001011001111001001001001111001111111111111000000000000000000000000000 +176.1436 0.164076 +252.1152 100 +312.1726 19.763709 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03360000002317065 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.05 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +73.0106 0.49549 +101.0056 2.627662 +113.0144 0.112814 +119.0162 0.171288 +130.0412 100 +248.0501 1.395527 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014399999997749546 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.0354 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +57.9757 0.466813 +74.9912 0.11968 +104.0255 1.765489 +105.0332 0.192632 +107.0251 0.588376 +110.016 2.439568 +111.0023 1.176268 +115.021 0.757277 +122.0363 0.179935 +123.0024 1.427355 +128.0269 0.182511 +132.0203 1.404233 +133.0281 0.176654 +134.0361 0.173179 +138.013 1.441879 +138.9971 1.15388 +140.0265 0.179202 +142.042 0.128569 +143.0084 2.045277 +152.0265 100 +158.0192 0.202296 +166.008 7.591681 +170.0371 3.962374 +186.0144 5.045946 +216.0385 0.480866 +218.0313 0.390566 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0159679999853779 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0411 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +58.0089 14.023038 +60.0245 3.618246 +85.0196 11.092925 +87.0354 28.597056 +112.0307 4.686134 +113.0146 52.674247 +130.0413 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +63.0229 0.180702 +65.0385 0.129531 +70.0399 98.473093 +72.9838 0.76327 +74.9995 0.128399 +75.0228 0.395803 +77.0385 0.174768 +89.0385 4.587941 +91.0541 0.301888 +96.9839 0.412427 +98.9995 5.486914 +101.0385 0.486717 +102.0464 6.390906 +103.0541 0.245499 +119.0491 0.743313 +122.9995 24.157262 +124.0074 8.427182 +129.0446 2.65729 +132.9606 3.317546 +137.0152 3.387112 +138.023 0.896618 +158.9762 100 +172.9918 0.719949 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028520000000753498 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.0259 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +68.9957 1.910813 +77.9753 0.1203 +78.0349 0.24249 +84.9907 100 +90.035 0.143151 +106.0299 0.535646 +107.0377 2.185637 +110.0412 8.324717 +132.0327 0.15268 +154.0066 1.077668 +176.0328 17.698008 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0266 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +58.0098 5.15166 +58.9939 0.175997 +64.0066 0.217153 +65.0145 1.118654 +85.0207 100 +128.0265 32.849748 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +55.0179 20.933396 +56.0496 100 +74.0237 26.693939 +79.0542 7.688591 +91.0542 10.868373 +105.0699 33.172488 +107.0857 2.153223 +119.0855 10.685045 +123.0805 25.210639 +131.0858 6.394962 +133.1013 37.238098 +135.0805 25.175937 +143.0855 8.604361 +146.0727 22.835935 +161.0962 49.884693 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +135.1169 100 +152.1435 80.384528 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03958400009196339 +# MSLevel = MS2 +# IonizedPrecursorMass = 550.3862 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +57.0347 1.822065 +84.0455 0.448641 +86.0612 7.693887 +115.0878 92.27267 +194.0948 0.369871 +213.1613 0.353896 +362.2339 1.975798 +434.2917 1.396443 +460.3181 0.670471 +478.3277 4.53917 +532.3768 4.942057 +550.3859 100 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012416000004122907 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.4007 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +91.0543 100 +94.0412 97.767811 +135.0445 67.224502 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012416000004122907 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.4007 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +79.0542 90.643883 +91.0542 91.52608 +94.0413 75.397288 +100.0758 100 +107.0488 54.034467 +135.0442 71.603012 +137.0599 84.40857 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +79.0543 0.925955 +93.0699 0.807941 +135.1169 100 +152.1436 24.127712 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +67.0542 0.591672 +81.07 0.630403 +135.1169 100 +152.1435 82.458513 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +67.0542 0.929532 +79.0542 1.865156 +81.0699 0.819687 +93.0699 2.421291 +107.0855 0.782948 +135.1169 100 +152.1435 11.204568 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +56.0496 74.531389 +74.0237 17.653541 +100.0393 9.604684 +105.0698 1.454325 +119.0855 2.577748 +123.0804 11.373449 +133.1012 7.254655 +135.0806 31.80444 +146.0729 1.911406 +149.0961 3.678685 +161.0962 100 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +53.0387 6.028464 +55.018 23.790669 +55.0543 6.923972 +56.0496 100 +67.0543 3.803861 +74.0236 6.932279 +79.0543 46.836855 +91.0543 25.533903 +93.07 4.324818 +95.0491 13.322425 +103.0542 13.456555 +105.07 83.128414 +115.0545 5.259779 +117.07 4.669855 +119.0856 11.773707 +123.0804 7.184653 +131.0494 4.53087 +131.0857 17.718843 +133.1013 19.829514 +135.0803 10.939687 +146.0727 21.487775 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +53.0387 13.166129 +55.018 15.62768 +56.0496 94.299882 +65.0386 5.082685 +67.0542 15.804937 +74.0237 3.779577 +77.0386 3.945678 +79.0543 96.031698 +91.0542 58.471769 +93.07 5.114059 +95.0491 27.66424 +103.0542 15.927031 +105.07 100 +115.0542 16.403208 +117.0698 6.924147 +119.0857 4.663358 +128.0622 4.121773 +131.0491 14.990061 +131.0853 9.4712 +133.1013 5.675944 +135.0804 3.391907 +145.0649 4.200634 +146.0729 16.374185 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017339999970999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0979 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +130.0172 33.06173 +131.0136 13.188116 +144.033 0.859759 +145.0294 0.630828 +176.0225 2.67226 +220.0361 100 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017339999970999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0979 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +130.0172 80.516038 +131.0137 23.540049 +144.0325 2.277429 +145.029 1.091463 +176.0223 5.029129 +220.0359 100 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017339999970999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0979 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +130.0172 100 +131.0136 30.547868 +145.0291 2.489567 +220.0358 24.460761 + +# SampleName = Oxprenolol +# InChI = InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 +# InChIKey = CEMAWMOMDPGJMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1751 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000001000000000000000001010100000100000001000010101100010000100110010000010001100011000001100011010111111011111111111000000000000000000000000000 +56.0496 74.336772 +58.0653 22.678267 +72.0808 100 +74.0602 15.172359 +116.107 2.134175 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1332 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +53.0023 0.733329 +53.0387 4.04198 +55.0179 38.677467 +55.0543 100 +57.0699 10.912824 +59.0492 8.279392 +67.0542 1.082672 +68.0494 10.714269 +69.0335 3.732163 +69.0699 11.594566 +79.0542 4.069384 +81.0699 2.172092 +82.0651 2.808829 +83.0491 0.869459 +83.0855 13.427878 +97.1012 6.394843 +107.0854 0.922056 +124.112 4.917554 +142.1228 1.959591 + +# SampleName = Oxprenolol +# InChI = InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 +# InChIKey = CEMAWMOMDPGJMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1751 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000001000000000000000001010100000100000001000010101100010000100110010000010001100011000001100011010111111011111111111000000000000000000000000000 +56.0496 44.689598 +58.0652 14.513026 +72.0808 100 +74.0601 13.69515 +98.0965 3.79453 +116.1072 6.69185 + +# SampleName = Oxprenolol +# InChI = InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 +# InChIKey = CEMAWMOMDPGJMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1751 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000001000000000000000001010100000100000001000010101100010000100110010000010001100011000001100011010111111011111111111000000000000000000000000000 +56.0496 13.99665 +58.0652 11.757411 +60.0445 1.439323 +72.0808 100 +74.06 5.970727 +98.0964 4.268973 +116.1071 15.76248 +225.1366 5.739448 +266.1754 11.269436 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1332 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +53.0387 5.637768 +55.0179 37.00054 +55.0543 100 +57.0699 11.835612 +59.0492 7.219393 +67.0542 2.76123 +68.0494 11.849637 +69.0335 6.372053 +69.0699 13.395111 +79.0542 3.516548 +81.0698 3.216519 +82.0652 3.399197 +83.0855 27.579059 +97.1012 23.417692 +107.0854 4.39273 +124.1121 11.58537 +125.0959 4.779909 +142.1228 10.472779 +143.1069 0.695841 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01053200003298116 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1773 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +59.0138 9.611111 +85.0295 11.539135 +87.0088 21.253925 +99.0452 0.37764 +210.0721 4.09514 +252.1193 0.586197 +264.0826 0.405735 +266.1349 0.152101 +280.1141 0.249536 +290.0982 0.365891 +306.13 1.418354 +307.1378 0.584316 +308.1456 0.24953 +322.1611 10.075752 +330.1671 0.38552 +332.1457 3.018189 +348.1767 100 +350.1561 1.406892 +410.1771 66.322117 + +# SampleName = Tolnaftate +# InChI = InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 +# InChIKey = FUSNMLFNXJSCDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883599998744103 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1104 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000100000001000100100001000000010001100010110001000010011100000101000000011100111010001110111111000000000000000000000000000 +65.0387 38.447507 +79.0542 11.788912 +91.0543 100 +92.0621 4.513068 +93.0698 10.277969 +109.0648 24.239849 +119.0604 4.897243 +120.0808 67.331847 +123.0263 23.695894 +149.0295 12.474188 +164.0527 8.022825 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012884000000212836 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0183 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +63.9624 0.394137 +77.9655 0.251186 +78.9733 0.689154 +91.0554 0.192999 +93.0346 0.644806 +107.0503 1.42683 +117.0348 0.794882 +118.0301 32.621722 +119.0503 100 +120.0453 1.225882 +135.0452 0.578506 +147.0564 55.998155 +211.0182 10.367574 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04165199999306424 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0832 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +119.0603 27.247112 +151.0325 0.165192 +205.0709 5.031552 +220.058 4.439456 +222.0738 0.464257 +234.0191 0.52523 +252.0299 100 +352.0727 0.679063 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012884000000212836 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0183 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +63.9625 0.519365 +77.9655 0.288859 +78.9734 1.088282 +90.0349 0.212051 +91.0554 0.44251 +93.0346 0.889872 +107.0503 2.149924 +117.0349 1.388013 +118.0301 39.758986 +119.0503 100 +120.0454 0.930818 +135.0451 0.525099 +147.0564 24.915761 +211.0183 2.501187 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03911599998218662 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0328 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +120.0441 3.145079 +149.071 13.427668 +150.0551 100 +213.033 47.555132 + +# SampleName = Tolnaftate +# InChI = InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 +# InChIKey = FUSNMLFNXJSCDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883599998744103 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1104 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000100000001000100100001000000010001100010110001000010011100000101000000011100111010001110111111000000000000000000000000000 +65.0386 65.494073 +79.0543 8.95547 +91.0543 100 +92.0623 6.879957 +93.07 7.307201 +95.0492 1.951967 +109.065 11.714109 +119.0602 2.764176 +120.0809 20.005985 +123.0264 8.074127 +149.0296 2.173593 +164.0529 2.412537 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03911599998218662 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0328 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +50.0153 17.822383 +51.0231 23.405011 +53.0387 37.107837 +55.0179 1.945857 +75.0229 2.808438 +77.0386 58.625312 +95.0492 100 +96.0444 4.060923 +102.0339 4.228029 +104.0496 42.910577 +105.0337 19.678336 +105.0448 32.964182 +120.0442 11.535759 +130.0402 22.166543 +150.0552 40.084874 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01848800002335338 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.0201 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +63.9852 0.127149 +79.9801 17.237628 +105.0334 1.702311 +126.0463 0.919045 +130.0288 0.356346 +139.0541 0.399595 +144.008 0.565872 +148.0393 3.166113 +150.0457 0.924131 +151.0542 0.382215 +152.062 2.349314 +153.0335 0.815517 +161.0153 3.398163 +166.0652 0.159025 +167.0493 1.179645 +167.0727 0.328863 +168.057 0.465671 +177.0572 0.359936 +179.0258 0.848396 +179.0489 0.37777 +180.0569 0.105477 +182.0361 0.831754 +185.0153 12.966518 +186.023 0.573751 +187.031 0.266705 +189.0102 2.150046 +189.0213 2.166008 +194.0602 0.500582 +195.044 0.947794 +196.0518 0.551381 +197.0596 0.357649 +203.0259 1.631812 +207.0443 1.085114 +207.0546 0.165538 +213.0102 8.336597 +214.0178 0.728832 +215.0256 0.330636 +217.0052 0.284841 +222.0549 1.989164 +223.0628 5.347268 +224.0466 0.790162 +226.0498 0.294481 +229.0058 0.1354 +230.0364 0.309848 +231.0208 17.646893 +238.0502 0.466246 +240.0114 0.280615 +240.0216 0.308481 +241.0053 83.472282 +241.0161 13.408994 +242.0128 1.128531 +243.0208 100 +258.0318 6.870091 +259.0158 21.01437 +269.0109 1.154825 +274.0025 0.501043 +286.0166 0.375639 +303.9835 0.795964 +304.9671 14.310507 +321.9936 48.30642 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01848800002335338 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.0201 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +63.9852 3.366097 +75.0228 0.279947 +77.0384 0.33348 +79.9801 83.262181 +95.0491 3.023802 +97.9905 0.350372 +98.9996 0.134528 +99.0222 0.174691 +105.0335 14.325675 +105.0447 0.756381 +115.054 0.808456 +119.0127 0.38509 +120.0442 0.181776 +125.0384 0.724017 +126.0463 6.451086 +127.0543 3.109266 +129.0102 0.293116 +130.0288 3.336034 +138.9945 4.030924 +139.0542 17.16515 +140.0494 1.066308 +140.0622 0.474466 +143.0492 0.944859 +144.0081 3.224944 +144.0569 0.631706 +145.0649 3.17034 +148.0393 6.637021 +149.0386 1.775264 +150.0465 46.88827 +151.0543 16.507668 +152.0621 85.819819 +152.974 0.321661 +153.0335 6.265238 +154.0054 0.825944 +154.0413 1.205247 +154.0648 0.173137 +154.9893 1.818687 +155.0493 2.188166 +155.0603 4.160476 +161.0153 21.142895 +166.0652 2.638735 +167.0492 11.857237 +167.0729 7.237041 +168.057 13.711293 +169.0648 5.293086 +173.0153 0.834081 +175.0309 3.852013 +177.0334 0.319621 +177.0573 5.126048 +179.0258 5.17092 +179.0491 9.483328 +179.0606 1.136804 +179.9848 0.705033 +180.057 4.868753 +181.0284 2.053 +182.0363 3.962892 +183.0441 1.041753 +185.0154 100 +186.0231 28.265641 +187.031 3.392531 +189.0103 17.556093 +189.0213 15.826296 +194.06 2.117055 +195.0442 11.234887 +195.0679 9.118772 +196.0519 9.608529 +197.0598 7.831732 +201.0103 0.764903 +202.0181 1.098494 +203.0258 59.073984 +205.0287 0.618168 +207.0442 13.065637 +207.0553 3.983189 +213.0102 17.751933 +213.0214 23.861641 +214.018 19.471718 +215.0258 2.557643 +217.0054 0.647354 +217.9674 0.683967 +218.0129 1.023906 +222.055 3.888904 +223.0395 1.627521 +223.0628 14.157884 +224.047 3.200315 +225.0545 0.932087 +230.0371 0.219108 +231.0208 27.590928 +241.0052 16.261128 +241.0166 8.904082 +242.0131 3.140897 +243.0209 76.247282 +258.0317 2.931004 +259.0158 6.484293 +274.0031 1.665059 +304.9682 0.165387 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01848800002335338 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.0201 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +79.98 0.545736 +148.0394 0.138054 +152.0619 0.106484 +185.0155 0.167513 +222.0548 0.1407 +223.0626 0.331163 +231.0206 0.482021 +241.0052 7.927026 +241.016 0.46056 +242.0116 0.292144 +243.0209 10.621946 +258.0315 0.654436 +259.0158 3.794005 +269.0113 0.225954 +286.0167 0.101184 +303.9831 0.117832 +304.9671 4.919188 +321.9936 100 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029512000025988527 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.0055 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +57.9757 0.911228 +61.9706 35.459533 +63.024 0.1268 +63.9624 10.88707 +65.9986 0.24261 +75.0241 0.233387 +77.9656 25.653548 +78.9734 0.530348 +79.9812 95.356182 +89.027 0.152129 +90.035 8.855994 +91.019 3.275481 +92.0143 0.174265 +102.0349 0.217702 +105.0219 0.842677 +106.0299 0.27312 +108.0217 1.015654 +115.0303 3.106503 +120.0455 0.220758 +125.9878 0.848998 +126.0116 1.674289 +126.9958 0.855752 +135.9862 0.115305 +146.0248 100 +153.9969 6.965267 +164.0511 0.149476 +166.0664 0.607354 +173.9545 0.224738 +189.9739 0.692331 +190.054 0.643004 +191.0616 0.995636 +192.0454 1.149942 +193.0407 0.146825 +194.0612 1.37843 +207.0566 0.236904 +219.0564 3.413937 +220.0406 2.256732 +235.0512 1.03033 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03746799995951733 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.1919 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +65.0385 0.457697 +67.0542 2.400971 +69.0335 1.263881 +71.0126 1.137438 +71.0491 0.982868 +73.0284 0.188038 +77.0386 0.178043 +81.0334 1.164589 +85.0284 0.215291 +91.0542 0.574664 +95.0491 4.041928 +97.0285 0.284054 +99.0441 0.184337 +105.0447 0.510979 +109.0448 0.743402 +115.054 1.368381 +121.0447 0.542467 +122.04 1.961794 +123.0438 0.16306 +128.0494 2.958595 +128.0621 0.177461 +130.0651 0.152126 +133.0447 0.54954 +146.04 1.982361 +146.0599 2.429387 +153.0698 0.486608 +154.0651 0.49841 +164.0505 3.630245 +165.0699 1.865832 +168.0809 0.616394 +169.0647 1.055924 +176.062 7.273477 +177.0698 37.947418 +181.0645 0.290384 +183.0605 1.449099 +185.0761 0.273862 +191.0728 0.461101 +192.0807 0.146969 +194.0528 0.531072 +195.0607 1.69692 +195.0806 0.877321 +196.0682 100 +197.076 60.851131 +198.0711 0.649268 +203.0727 2.113821 +204.0808 26.581065 +205.0892 0.194099 +207.0603 0.634733 +209.0635 3.496782 +211.0791 4.311326 +212.0868 1.112211 +217.0886 0.987827 +218.0965 0.578392 +220.0681 1.01775 +221.0764 0.565549 +222.0713 65.062831 +223.0791 29.971103 +224.0869 28.947562 +233.0769 0.122099 +235.0793 3.090692 +236.087 2.606027 +237.0947 0.811542 +238.1025 1.968605 +248.0869 4.381871 +249.0948 0.934176 +250.1028 2.134165 +251.1109 0.286049 +254.0959 0.181618 +260.0865 0.202691 +261.0948 0.946748 +262.1026 1.054413 +264.0829 0.131887 +272.0868 0.908419 +274.1023 0.701439 +288.1183 0.141885 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01624399996558168 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.0982 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +55.0292 0.186252 +55.0543 0.538623 +57.0336 1.46506 +57.0699 0.148316 +59.0492 0.889861 +73.0648 0.830028 +81.0699 0.188521 +82.04 0.392995 +83.0492 0.515373 +94.04 1.364486 +95.0855 0.15263 +101.0598 0.987255 +107.0857 0.160165 +110.0349 2.319174 +112.0506 0.247414 +119.0352 1.703195 +128.0455 0.253596 +137.0459 100 +138.0297 0.149257 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01053200003298116 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1773 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +57.0346 0.367314 +59.0139 33.694918 +67.0189 0.270145 +83.0502 1.08644 +85.0296 2.486422 +87.0088 1.788693 +116.0507 4.483275 +140.0506 0.984032 +188.1328 0.184227 +190.0664 0.469818 +208.0571 1.670499 +210.0725 100 +214.0665 1.033931 +216.0819 1.892733 +221.0647 4.083535 +222.0725 15.506983 +224.0882 4.107324 +234.0725 26.412198 +236.0881 26.569055 +247.0807 0.24175 +260.0878 0.964146 +262.1038 0.206214 +264.0832 0.65084 +267.1556 0.234135 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01624399996558168 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.0982 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +55.0292 0.576854 +55.0543 0.798684 +57.0336 3.404025 +57.0699 0.209924 +59.0492 0.891544 +67.029 0.356321 +67.0543 0.248285 +73.0648 0.773136 +79.0543 0.17749 +81.0699 0.31826 +82.04 1.189985 +83.0241 0.100257 +83.0492 0.542834 +91.0542 0.248713 +92.0243 0.232918 +93.0698 0.198003 +94.04 3.955935 +95.0855 0.210264 +101.0598 0.417718 +105.0698 0.102888 +110.0349 8.731983 +112.0506 0.657146 +119.0353 5.989085 +128.0454 0.522492 +137.0459 100 +138.0299 0.39374 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01624399996558168 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.0982 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +59.0492 0.50657 +83.0492 0.303789 +101.0598 2.879285 +103.0755 0.33104 +137.0459 100 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03746799995951733 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.1919 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +55.0179 0.282751 +71.0491 0.271284 +81.0335 0.478929 +89.0233 0.361266 +95.0491 1.95128 +97.0283 0.995513 +115.0389 0.318285 +123.0439 6.384557 +141.0545 4.115619 +159.0652 0.288496 +196.0677 0.408234 +197.0761 0.541202 +204.0802 0.343896 +211.0793 0.116762 +212.087 1.986539 +222.0705 0.568382 +223.0792 2.983813 +224.087 94.262046 +238.1026 2.633948 +248.0864 0.133389 +250.1027 0.142437 +253.1265 1.151809 +254.1339 2.001019 +264.1184 1.907261 +266.1339 100 +267.1375 0.118421 +274.1016 0.476069 +280.1495 4.700986 +281.1535 0.506976 +288.1183 0.145532 +290.1332 0.591947 +292.1497 0.527223 +306.165 2.617037 +334.1236 1.07722 +351.1268 0.571232 +352.1339 0.826893 +369.1366 0.766599 +370.1454 0.484764 +376.1707 2.235206 +394.1813 2.817676 +412.1915 0.458864 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03746799995951733 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.1919 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +67.0542 2.145179 +69.0334 1.138451 +71.0127 1.120675 +71.0491 1.212705 +73.0284 0.260239 +77.0384 0.149286 +81.0335 1.633709 +85.0284 0.163787 +91.0542 0.282034 +95.0491 5.427507 +97.0284 0.818362 +99.0438 0.184189 +109.0448 0.267745 +115.0543 0.179799 +121.0447 0.292692 +122.0399 1.589327 +123.0439 0.700242 +128.0494 0.779072 +128.0618 0.207289 +130.0654 0.139328 +133.0448 0.229642 +142.0778 0.136344 +146.0401 0.462411 +146.0599 0.852364 +153.0701 0.216529 +154.0652 0.2536 +164.0503 1.388984 +165.0698 1.25167 +168.0807 0.528028 +169.0644 0.115754 +176.0618 1.67026 +177.0697 26.109697 +181.0645 0.132019 +183.0604 0.446961 +185.0761 0.548116 +191.0732 0.246565 +192.0814 0.177818 +195.0603 0.283302 +195.0804 0.736477 +196.0682 51.069365 +197.076 100 +198.0714 0.434719 +203.0726 0.590259 +204.0808 26.768121 +205.0884 0.150058 +207.0607 0.490018 +209.0636 2.504381 +211.0792 3.804143 +212.087 2.754608 +217.0888 0.648361 +218.0966 0.646272 +220.0683 0.470373 +221.076 0.253404 +222.0713 33.644875 +223.0791 39.908731 +224.0869 98.651334 +225.095 0.500901 +233.0763 0.136216 +235.0794 2.256659 +236.0869 2.709939 +237.0949 0.873901 +238.1026 5.716223 +239.106 0.136734 +248.0871 3.969574 +249.0949 1.265456 +250.1026 1.361419 +251.1103 0.961694 +254.0961 0.221943 +260.0862 0.171226 +261.0951 0.665775 +262.1022 1.590179 +264.1191 0.18575 +266.1341 0.689595 +272.0871 0.600776 +273.095 0.28696 +274.1026 1.528005 +288.1179 0.258624 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04165199999306424 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0832 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +107.0728 0.79116 +119.0603 46.255539 +122.0599 0.263269 +136.0757 8.913318 +149.0168 1.604831 +151.0086 0.113282 +151.0323 0.231643 +152.0162 0.114339 +185.0647 0.318345 +190.0477 0.230537 +204.0631 2.550327 +205.0709 32.712175 +220.058 8.699657 +222.0736 2.844355 +234.0195 14.464941 +235.0272 1.422779 +252.0299 100 +352.0728 0.938938 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0192 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +138.0103 0.118827 +229.0527 0.327383 +263.0138 0.124966 +265.0296 0.198327 +275.0138 6.957074 +303.0087 24.839945 +321.0192 100 + +# SampleName = Lovastatin +# InChI = InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = PCZOHLXUXFIOCF-BXMDZJJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04974800003765267 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2636 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +55.0541 0.235785 +67.0542 0.445008 +69.0698 2.104291 +71.0127 0.231233 +71.0491 0.258478 +79.0542 10.294426 +81.0699 10.645679 +83.0491 4.42177 +83.0856 1.048233 +85.0647 1.940229 +89.0232 1.716344 +91.0541 0.248906 +93.0699 3.281931 +95.0855 2.836177 +97.0648 6.260352 +99.0804 0.485231 +105.0699 6.382423 +107.0492 2.385616 +107.0855 9.513777 +109.0649 0.471497 +109.1012 0.86829 +111.0805 0.377949 +117.0696 0.244437 +119.0854 3.530536 +121.0648 0.281997 +121.1011 3.484864 +123.0803 0.424556 +125.0597 3.010605 +127.0754 0.932001 +128.0618 0.345322 +129.0697 0.299791 +131.0855 6.299824 +133.1011 4.116275 +135.0803 0.829076 +135.1168 0.958097 +141.0696 0.261571 +142.0775 0.21745 +143.0705 3.562374 +143.0856 9.231002 +145.1012 11.148007 +147.1169 1.881816 +149.0964 0.436311 +151.0754 1.593159 +155.0854 2.175664 +157.1012 10.846501 +159.1168 19.730898 +160.125 0.223465 +161.1325 0.973782 +163.1119 1.191186 +165.0911 0.982756 +167.0853 0.279017 +169.1012 12.720746 +171.1168 17.792427 +173.1325 62.31139 +177.0907 0.837391 +177.1273 0.232759 +181.1012 1.693204 +183.1168 7.038593 +185.0958 0.300417 +185.1326 4.59173 +187.1115 0.289645 +187.1483 0.216329 +189.0911 1.047922 +191.1067 6.237675 +193.1012 1.107964 +193.1222 0.259988 +195.1166 1.092403 +197.1325 6.836041 +199.1481 100 +201.1637 24.334469 +203.1058 0.331584 +205.1015 0.295797 +205.1222 2.396503 +207.1167 3.204242 +208.1248 0.231222 +209.117 0.834152 +209.1327 0.348138 +211.1117 2.773054 +211.1482 5.652508 +213.1637 0.895013 +215.1795 3.421757 +220.1251 0.32943 +221.1327 1.016319 +223.1482 12.903863 +225.1637 65.286293 +229.1222 2.862751 +234.1403 0.8936 +239.1435 1.507503 +239.1794 16.780783 +243.1744 34.429442 +249.1639 19.734032 +257.1535 0.47663 +267.1744 13.2408 +285.1851 17.010619 +303.1953 2.999629 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1332 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +55.0179 16.385471 +55.0543 40.440999 +57.0699 2.529673 +59.0492 5.052371 +68.0494 6.559045 +69.0335 6.457021 +69.0698 6.303121 +79.0541 1.965944 +81.0697 1.770144 +83.0855 56.286253 +97.1012 53.312975 +107.0855 6.891809 +124.1121 15.682311 +125.0961 19.07927 +142.1228 100 +143.1068 17.831811 +160.1332 30.307414 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01053200003298116 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1773 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +57.0346 0.36233 +59.0139 28.355127 +69.0346 0.126812 +83.0503 0.715344 +85.0295 16.523138 +87.0088 9.431055 +95.0503 0.166848 +109.066 0.117982 +210.0724 100 +221.0646 0.121604 +222.0724 1.615033 +223.0803 1.052779 +224.0881 3.503994 +234.0723 1.273561 +236.0881 7.632453 +238.104 1.242838 +248.088 0.685247 +250.104 0.368384 +252.1187 0.10998 +255.0706 0.151243 +260.088 0.443509 +261.0964 0.140933 +262.1038 0.458771 +263.0753 2.139048 +264.0831 24.902985 +274.1046 0.12203 +276.0827 0.676938 +276.1193 0.520745 +278.1348 1.402482 +280.1143 3.330437 +284.1092 0.117098 +286.1031 0.164117 +286.1237 0.477716 +288.1193 0.35848 +289.0906 0.155918 +290.0982 0.761758 +290.1349 0.531727 +304.1507 0.444738 +305.1224 0.152737 +306.1299 8.454093 +330.1657 0.690883 +348.1766 1.54104 +350.1564 0.493042 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01053200003298116 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1773 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +57.0346 0.150487 +59.0139 27.60724 +65.0398 0.103573 +82.0423 0.106317 +83.0503 1.171102 +85.0296 10.555037 +87.0088 5.549691 +91.0552 0.109854 +109.0659 0.134029 +116.0504 0.11702 +208.0564 0.129126 +210.0724 100 +221.0644 0.431813 +222.0725 4.572818 +223.0805 1.233766 +224.0882 3.675399 +234.0723 2.07784 +236.0881 17.036345 +238.1037 1.331367 +247.0801 0.137155 +248.0883 0.776652 +250.1039 0.33547 +255.0699 0.16753 +256.1132 0.450297 +260.0878 0.587484 +261.0951 0.14923 +262.1039 0.523916 +263.0753 1.244345 +264.0831 17.254713 +274.1045 0.132222 +276.0829 0.703599 +276.1194 0.369933 +278.1352 0.886503 +280.1143 1.736782 +284.1092 0.109119 +286.1044 0.199027 +286.1237 0.45091 +288.119 0.186372 +290.0988 0.132838 +306.1301 1.806473 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03746799995951733 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.1919 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +55.0179 0.451872 +67.0542 0.628936 +69.0334 0.25303 +71.0127 0.24839 +71.0491 0.309287 +81.0335 0.44716 +89.0233 0.252556 +95.0491 2.405186 +97.0284 0.832806 +122.0398 0.192561 +123.0439 3.178548 +141.0545 0.456047 +168.0807 0.138806 +177.0698 0.33112 +196.0682 1.328799 +197.076 7.788216 +204.0808 1.193119 +209.0761 0.204009 +211.0793 0.731954 +212.087 1.557474 +222.0712 1.512149 +223.0793 7.38149 +224.0869 100 +235.0788 0.278747 +236.0872 0.431029 +238.1026 4.78159 +239.1055 0.189865 +248.0868 0.37301 +249.095 0.235684 +250.1029 0.392332 +251.1111 0.255116 +253.1261 0.527673 +262.1025 0.213424 +264.1184 1.742737 +266.1339 13.499007 +274.1026 0.742524 +275.1112 0.167122 +280.149 0.302705 +288.118 0.58891 +290.1335 0.203679 +306.1651 0.216939 +334.1236 0.284812 +351.1265 0.156152 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029512000025988527 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.0055 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +61.9707 0.230602 +77.9655 0.40465 +79.9811 1.914315 +126.0114 0.54522 +146.0248 36.640638 +153.9969 0.387975 +189.9736 46.731062 +233.9631 0.2474 +256.0171 2.012029 +283.0186 1.260486 +284.0025 0.124179 +294 0.537253 +301.0284 1.365859 +301.9685 1.460608 +318.9947 15.200229 +319.9792 1.884159 +337.0055 100 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1332 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +53.0022 1.078605 +53.0386 4.256412 +55.0179 36.296929 +55.0543 100 +57.0699 9.94535 +59.0491 7.080968 +67.0542 0.642916 +68.0494 7.90306 +69.0335 2.078055 +69.0698 9.848227 +79.0541 2.995463 +81.0699 1.161524 +82.065 2.171747 +83.049 0.788265 +83.0855 6.573687 +97.101 1.24132 +124.1123 0.75991 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03575600001681778 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.0837 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +92.0254 0.422315 +108.0201 0.267932 +126.031 0.185037 +132.0568 0.390504 +134.0233 1.542243 +135.0313 39.983624 +175.0624 2.459322 +192.0779 0.490774 +217.0728 0.249059 +233.0681 0.803349 +235.0836 100 + +# SampleName = Tolnaftate +# InChI = InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 +# InChIKey = FUSNMLFNXJSCDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883599998744103 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1104 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000100000001000100100001000000010001100010110001000010011100000101000000011100111010001110111111000000000000000000000000000 +65.0387 17.086024 +79.0543 3.944847 +91.0543 49.847013 +93.07 3.852183 +107.0491 3.058827 +109.0649 19.043874 +119.0603 4.627863 +120.0808 100 +123.0262 28.309882 +148.0756 23.520378 +149.0295 4.587707 +164.0531 29.181117 + +# SampleName = Tolnaftate +# InChI = InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 +# InChIKey = FUSNMLFNXJSCDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883599998744103 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1104 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000100000001000100100001000000010001100010110001000010011100000101000000011100111010001110111111000000000000000000000000000 +65.0386 5.724622 +91.0543 17.998479 +93.0698 3.166035 +109.0649 13.311139 +119.0603 2.571106 +120.0808 100 +123.0263 20.819721 +148.0758 57.766468 +149.0294 3.957226 +164.053 53.81071 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03575600001681778 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.0837 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +64.0067 0.546659 +65.0145 3.758546 +65.9985 3.029831 +66.0098 0.728845 +71.0251 0.365261 +79.0177 0.665953 +80.0254 0.323567 +82.0411 0.695423 +92.0255 35.87574 +105.0333 0.531035 +105.0459 0.963689 +106.0286 2.341138 +107.0126 1.793562 +107.0362 0.12627 +108.0204 21.490632 +118.0412 0.368024 +126.0309 25.405167 +131.049 1.313739 +132.0568 5.297096 +133.0156 0.417279 +133.0283 0.608269 +134.0236 45.610411 +135.0313 100 +145.0521 0.57946 +147.0311 0.391041 +148.0517 0.540473 +159.0314 0.32499 +161.0471 0.26037 +173.0467 0.592302 +175.0626 0.868917 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03575600001681778 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.0837 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +65.0145 0.33278 +65.9983 0.30661 +92.0254 5.307401 +105.0458 0.372938 +108.0203 2.398345 +126.0309 2.736216 +131.0489 0.114793 +132.0568 3.181142 +134.0237 13.662951 +135.0313 100 +148.0516 0.332729 +174.0546 0.160685 +175.0624 4.549774 +192.0782 0.341031 +217.073 0.144718 +233.0678 0.840712 +235.0836 8.349332 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.047215999984473456 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1187 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +82.0299 0.191758 +130.0172 1.247214 +140.1081 3.089401 +158.1186 100 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.047215999984473456 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1187 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +82.0299 0.743019 +130.0173 2.136868 +140.1081 7.524379 +158.1186 100 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.047215999984473456 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1187 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +130.0171 1.159812 +140.1081 3.082773 +158.1185 100 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01053200003298116 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1773 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +57.0346 0.24336 +59.0138 38.773877 +85.0295 34.295563 +87.0088 28.657237 +91.0552 0.176906 +95.0501 0.479547 +99.0451 0.213921 +208.0573 0.105783 +210.0724 100 +223.0805 0.162307 +224.0882 2.922083 +234.0723 0.644376 +236.0882 1.778306 +238.1036 0.737613 +248.0879 0.428551 +250.1036 0.507333 +252.1193 3.687258 +261.0959 0.138449 +262.1036 0.237227 +263.0753 1.042959 +264.0831 12.407179 +266.135 0.856951 +276.0827 0.499738 +276.1192 0.247428 +278.1345 1.455659 +280.1142 3.901772 +286.1237 1.408779 +289.0907 0.861056 +290.0987 1.446974 +290.1349 2.030865 +304.1506 0.659487 +305.1221 1.484363 +306.13 24.292465 +307.1376 1.368826 +308.1452 0.151075 +322.1611 4.110048 +328.1706 2.291792 +330.1663 3.168877 +332.1459 2.939812 +348.1767 79.90727 +350.1562 2.272445 +410.1773 0.142544 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03575600001681778 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.0837 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +65.0146 0.16278 +65.9985 0.18594 +92.0254 2.306894 +105.0459 0.266716 +108.0203 0.880973 +126.0309 1.113713 +132.0568 2.121581 +134.0236 8.040346 +135.0313 100 +148.0515 0.235797 +161.047 0.129689 +175.0624 6.142127 +187.0627 0.178381 +192.0781 0.643092 +217.0727 0.223291 +233.068 1.296463 +235.0836 30.497232 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029512000025988527 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.0055 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +57.9757 0.466134 +61.9706 13.151324 +63.9624 3.465636 +77.9655 12.151536 +78.9733 0.312561 +79.9812 67.157247 +90.035 5.940194 +91.019 2.501345 +97.9474 0.101694 +98.0069 0.158953 +102.035 0.121207 +105.0221 0.439462 +106.0299 0.338581 +108.0217 1.412385 +115.0303 0.667858 +120.0454 0.188994 +122.0249 0.614165 +124.0404 0.158753 +125.9879 1.237283 +126.0116 3.533187 +126.9957 1.334947 +135.9859 0.133771 +146.0248 100 +153.9969 8.388955 +164.0357 0.12892 +166.066 0.372596 +173.9548 0.680901 +189.9736 5.647945 +190.0535 0.85885 +191.0619 0.484643 +192.0457 0.818331 +193.0414 0.168699 +194.0613 1.422003 +207.0564 0.789797 +210.0556 0.186013 +219.0563 4.477718 +220.0403 1.439895 +228.0224 0.34377 +235.0514 3.453752 +255.0233 0.190218 +256.0174 0.319132 +258.0231 0.333308 +283.0181 1.214807 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03911599998218662 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0328 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +50.0152 1.531628 +51.0231 2.975763 +53.0387 8.939463 +77.0387 8.588541 +95.0492 19.21516 +104.0496 24.541301 +105.0336 12.334297 +105.0449 5.510355 +120.0444 2.442931 +130.0402 1.897347 +132.0445 1.80839 +149.0715 1.441165 +150.0552 100 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03911599998218662 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0328 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +50.0153 4.593921 +51.0231 4.229781 +53.0387 29.775615 +77.0386 27.724323 +95.0493 67.82241 +104.0496 58.370541 +105.0336 20.343279 +105.0448 21.13331 +120.0443 8.784539 +130.0401 11.683964 +132.0443 2.255424 +150.0551 100 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012416000004122907 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.4007 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +73.0648 100 +97.0647 15.218067 +100.0759 87.023195 +117.1022 17.411843 +209.1172 24.69511 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012416000004122907 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.4007 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +79.0542 18.410586 +91.0542 11.509061 +97.0648 18.364438 +100.0758 100 +107.0492 11.150544 +137.0596 14.203254 +209.117 13.636267 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012416000004122907 +# MSLevel = MS2 +# IonizedPrecursorMass = 552.4007 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +436.3062 100 +534.3901 61.869613 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03746799995951733 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.1919 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +123.0439 1.033332 +141.0545 1.515523 +159.065 0.501061 +212.0875 0.507164 +222.0709 0.111724 +223.079 0.252718 +224.0869 12.561955 +238.1025 0.141658 +254.1339 1.747691 +264.1187 0.155528 +266.134 71.671908 +280.1496 3.95763 +290.1336 0.380755 +292.1499 0.109897 +306.165 0.325132 +334.1234 0.236174 +352.1344 2.874873 +369.1368 0.147763 +370.1449 6.518191 +376.1707 1.751403 +394.1811 23.053494 +412.1917 100 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +55.0543 0.635535 +67.0543 6.819528 +69.07 0.476089 +79.0543 10.354579 +81.07 2.404318 +93.07 8.323235 +107.0856 5.43814 +135.1169 100 +152.1437 4.202555 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03911599998218662 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0328 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +77.0384 1.60948 +104.0494 3.542375 +105.0335 0.96534 +120.0444 2.014874 +132.0445 1.426619 +149.0712 6.199508 +150.0551 100 +213.033 10.525042 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01624399996558168 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.0982 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +53.0388 0.137114 +55.0292 2.042955 +55.0543 1.421779 +57.0336 5.898534 +59.0492 1.201181 +65.0135 0.105083 +67.0291 1.229716 +67.0543 0.357886 +69.0699 0.129742 +73.0648 0.648169 +79.0543 0.163064 +81.07 0.302744 +82.04 3.793258 +83.0241 0.364219 +83.0492 0.444398 +91.0542 0.402467 +92.0243 1.273274 +93.0699 0.165877 +94.04 10.1023 +95.0856 0.261995 +105.0698 0.149088 +110.0349 23.882408 +112.0506 1.56025 +119.0353 16.757265 +120.0189 0.122385 +128.0455 1.255701 +137.0459 100 +138.0298 1.105855 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03911599998218662 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0328 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +50.0153 40.558822 +51.0231 41.096405 +53.0387 38.317289 +55.018 1.814445 +75.0229 4.096982 +77.0386 51.801146 +92.0256 3.271737 +95.0492 100 +96.0443 3.574676 +102.0339 3.567284 +104.0495 27.388109 +105.0335 8.759015 +105.0449 31.852325 +120.0443 4.113779 +130.0398 13.108304 +150.0552 4.818727 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03958400009196339 +# MSLevel = MS2 +# IonizedPrecursorMass = 550.3862 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +84.0455 5.79971 +86.0612 27.226857 +93.0346 21.14762 +94.0298 1.051662 +107.0502 0.855127 +109.0296 0.868959 +114.0925 0.882791 +115.0878 1.012881 +121.0296 100 +122.0374 4.035909 +124.0769 1.233685 +134.0376 1.133381 +135.0452 5.530706 +140.0716 1.33331 +147.0451 5.346052 +148.053 7.633605 +149.0605 1.411041 +161.0605 3.381813 +162.0688 5.471644 +163.0768 0.95297 +176.0845 1.425976 +177.0922 5.845958 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03746799995951733 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.1919 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +67.0542 0.89437 +69.0335 0.378459 +71.0126 0.596245 +71.0491 0.369382 +81.0334 0.647866 +89.0233 0.167207 +95.049 3.090011 +97.0284 0.732454 +122.0398 0.428272 +123.0439 2.180766 +141.0546 0.100815 +143.0854 0.11116 +168.0806 0.252121 +177.0697 2.06666 +196.0682 5.365895 +197.076 26.318932 +204.0808 5.176066 +209.0634 0.320958 +211.0793 1.133784 +212.087 1.866325 +218.0965 0.183612 +222.0714 4.696992 +223.0793 14.168624 +224.0869 100 +225.0908 0.172923 +235.0793 0.562341 +236.0871 0.705317 +237.0943 0.276598 +238.1025 4.960914 +248.087 1.120371 +249.095 0.537503 +250.103 0.420569 +251.111 0.313845 +253.126 0.212516 +261.0947 0.231221 +262.1029 0.414857 +264.1181 0.895278 +266.134 2.88877 +274.1023 0.854719 +288.118 0.490018 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029512000025988527 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.0055 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +57.9757 0.527397 +61.9706 1.699991 +63.9625 0.473821 +77.9655 2.14455 +79.9812 17.773998 +90.0349 1.13294 +91.019 0.562979 +97.9473 0.528384 +98.9313 0.288206 +105.022 0.164093 +106.0298 0.132211 +108.0216 1.158445 +120.0454 0.532517 +122.0248 0.294861 +125.9879 1.082453 +126.0116 4.677629 +126.9956 1.891158 +146.0248 100 +153.9968 5.382886 +164.0353 0.1564 +173.9547 0.395709 +189.9736 91.405724 +191.0617 0.10946 +194.0612 0.429563 +210.056 0.154206 +219.0564 1.885398 +222.0561 0.10959 +228.0222 0.158256 +230.0377 0.354904 +233.9634 0.597714 +235.0512 1.267559 +237.0666 0.117907 +255.0334 1.220721 +256.0172 2.773383 +258.022 1.012211 +283.0181 14.68746 +284.002 0.272576 +294 0.872395 +301.0287 1.443255 +301.9683 1.778021 +302.9768 0.157253 +318.9947 11.740843 +319.9787 0.284657 +320.9866 0.830837 +337.0054 3.310427 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03575600001681778 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.0837 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +64.0067 0.210808 +65.0145 1.008251 +65.9984 0.842745 +66.0098 0.149035 +79.0176 0.157624 +82.0411 0.287969 +92.0254 15.783188 +105.0458 0.903523 +106.0286 0.611 +107.0126 0.402984 +108.0204 8.279562 +118.0412 0.236209 +126.0309 9.748633 +131.049 0.461713 +132.0568 4.814219 +133.0156 0.172319 +133.0283 0.304175 +134.0236 27.540989 +135.0312 100 +145.052 0.19118 +148.0515 0.539583 +159.0311 0.214972 +161.047 0.192121 +173.0467 0.254688 +175.0624 2.608619 +233.0681 0.242361 +235.0837 1.082783 + +# SampleName = Mepivacaine +# InChI = InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) +# InChIKey = INWLQCZOYSRPNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.1805 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001111010010100000001011100111110110001011000101011101101101111001011110111111000000000000000000000000000 +68.0496 1.831126 +70.0652 62.182445 +98.0965 100 + +# SampleName = Mepivacaine +# InChI = InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) +# InChIKey = INWLQCZOYSRPNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001111010010100000001011100111110110001011000101011101101101111001011110111111000000000000000000000000000 +98.0965 100 +247.1809 44.776005 + +# SampleName = Mepivacaine +# InChI = InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) +# InChIKey = INWLQCZOYSRPNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001111010010100000001011100111110110001011000101011101101101111001011110111111000000000000000000000000000 +70.0652 10.757666 +98.0965 100 + +# SampleName = Mepivacaine +# InChI = InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) +# InChIKey = INWLQCZOYSRPNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.1805 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001111010010100000001011100111110110001011000101011101101101111001011110111111000000000000000000000000000 +70.0652 2.205097 +98.0965 100 +247.1812 6.035859 + +# SampleName = Mepivacaine +# InChI = InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) +# InChIKey = INWLQCZOYSRPNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.1805 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001111010010100000001011100111110110001011000101011101101101111001011110111111000000000000000000000000000 +68.0494 0.769468 +70.0652 31.547393 +98.0965 100 + +# SampleName = Mepivacaine +# InChI = InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) +# InChIKey = INWLQCZOYSRPNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.1805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001111010010100000001011100111110110001011000101011101101101111001011110111111000000000000000000000000000 +70.0651 5.81334 +98.0966 100 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012884000000212836 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0183 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +61.9706 0.255575 +63.9625 1.341914 +65.0397 0.247376 +77.9655 0.723053 +78.9733 4.428357 +79.9812 0.172291 +90.035 0.907699 +91.0553 1.535497 +93.0346 3.204484 +107.0503 3.504413 +117.0348 4.659214 +118.0301 55.881024 +119.0502 100 +120.0452 0.546685 +130.0299 0.150951 +132.0452 0.276188 +147.0564 2.612949 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029512000025988527 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.0055 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +57.9757 0.62896 +61.9706 8.145178 +63.9624 1.820529 +65.9984 0.143942 +77.9655 7.803396 +79.9812 54.520059 +90.0349 4.097309 +91.019 2.302393 +97.9473 0.501845 +98.0072 0.156998 +98.9313 0.169886 +105.0221 0.597655 +106.0298 0.599973 +108.0217 1.723413 +115.0303 0.160624 +120.0456 0.644795 +122.0249 0.636845 +125.9878 1.604809 +126.0116 5.990673 +126.9957 2.045499 +146.0248 100 +153.9969 9.560061 +164.0356 0.145483 +166.066 0.42745 +173.9547 0.616122 +189.9736 20.751744 +191.0614 0.335422 +192.0455 0.490156 +193.0407 0.147482 +194.0611 1.414364 +207.0566 0.703863 +210.0563 0.396128 +219.0563 5.328843 +220.0405 1.284319 +222.0562 0.149743 +228.0221 0.479651 +230.0377 0.122219 +235.0513 5.03861 +237.0674 0.112232 +255.0234 0.433176 +255.0338 0.331017 +256.0175 1.172466 +258.0229 0.958373 +283.0182 6.205623 +301.9686 0.386584 +302.977 0.184132 +318.9948 0.55205 +320.987 0.103493 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +55.018 24.448635 +55.0544 2.866466 +56.0496 100 +74.0237 22.78518 +79.0542 13.956937 +91.0542 15.001379 +93.0699 2.889087 +100.0396 2.437368 +105.07 48.996788 +107.0855 3.60107 +119.0854 10.197971 +123.0804 19.401558 +128.0617 3.759981 +131.0855 9.29805 +133.1013 35.204853 +135.0806 16.926201 +143.0856 8.395833 +146.0728 27.580719 +161.0964 15.561727 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017339999970999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0979 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +130.0171 100 +131.0136 35.330694 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +55.0179 7.9632 +56.0496 96.948353 +74.0237 25.001473 +100.0392 8.949865 +119.0854 6.920258 +123.0805 12.950683 +133.1013 14.583079 +135.0805 28.049042 +143.0857 2.303007 +146.0729 3.790135 +149.0964 6.79376 +161.0962 100 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +55.0543 4.275143 +67.0542 17.033786 +69.0699 1.471435 +79.0543 30.997717 +81.07 8.194458 +91.0541 2.70709 +93.0699 23.989523 +107.0856 11.07033 +135.1169 100 +152.1435 1.105312 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04165199999306424 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0832 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +65.0385 0.723953 +66.0463 0.373829 +79.0416 0.295308 +79.0542 1.181305 +80.0493 0.453854 +81.0573 0.441084 +92.0495 1.593825 +93.0573 0.358536 +94.0652 0.390991 +105.0447 0.252729 +106.0651 7.768008 +107.0729 48.365122 +108.0807 4.48595 +109.0523 1.537003 +110.06 0.188686 +118.0652 0.570489 +119.0604 79.888076 +120.0443 0.25143 +121.0521 0.570223 +122.0058 1.775102 +122.06 21.513065 +123.0137 0.706344 +124.0393 0.769574 +134.0059 0.670746 +134.0472 0.10886 +135.0679 0.475359 +136.0757 100 +137.0634 1.026876 +149.0168 5.382904 +151.0086 20.416875 +152.0164 7.863376 +153.0245 0.120586 +165.0581 0.402807 +166.0194 0.108376 +170.0409 0.592402 +183.0915 0.281597 +184.0568 0.342703 +185.0646 1.817347 +190.0474 4.443344 +192.063 0.57347 +194.0418 0.181457 +204.0631 32.864204 +205.0709 4.058577 +208.058 4.072231 +210.0197 0.897268 +211.0867 0.224286 +214.013 0.218553 +220.058 5.990636 +222.0736 2.68202 +234.0195 81.866611 +235.0273 24.691411 +236.0818 0.485804 +252.03 5.747586 +268.0535 0.291188 +293.0888 0.102787 + +# SampleName = Fluvastatin +# InChI = InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 +# InChIKey = FJLGEFLZQAZZCD-RTBURBONSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01053200003298116 +# MSLevel = MS2 +# IonizedPrecursorMass = 410.1773 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010010000000011100000010101010100001001010011010000100000000111011000011010010110001110111010111111111111000000000000000000000000000 +57.0346 0.444456 +59.0139 29.861238 +69.0346 0.152507 +82.0424 0.113156 +83.0503 1.639115 +85.0295 4.736273 +87.0088 2.577866 +116.0507 0.852975 +140.0504 0.1438 +188.1326 0.227113 +190.0668 0.11133 +208.0568 0.393311 +210.0724 100 +214.0661 0.404127 +216.0818 0.468343 +221.0645 1.20557 +222.0725 8.90415 +223.08 0.673633 +224.0882 4.016254 +234.0725 7.811624 +236.0881 29.632988 +238.1034 0.967901 +247.0804 0.18342 +248.0883 0.730802 +255.0696 0.191258 +256.1135 0.392982 +260.0881 0.860259 +262.1039 0.531566 +263.0753 0.211255 +264.083 4.539551 +267.1554 0.125491 +276.0829 0.382284 +278.1352 0.112646 +280.1144 0.366659 +286.1042 0.361424 +288.1202 0.133378 +290.099 0.128646 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017339999970999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0979 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +130.0171 100 +131.0136 28.096259 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1332 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +53.0387 6.863077 +55.0179 43.918652 +55.0543 100 +57.0699 10.147866 +59.0492 12.134474 +67.0542 1.195591 +68.0495 15.81005 +69.0335 8.002204 +69.0699 14.059026 +79.0542 2.4754 +81.0698 2.231654 +82.0651 4.31911 +83.0855 50.109353 +97.1012 53.788406 +107.0856 7.319529 +124.1121 20.904545 +125.0961 11.967325 +142.1227 35.666627 +143.1067 1.849683 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01848800002335338 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.0201 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +63.9852 0.887956 +77.0384 0.132284 +79.9801 32.422396 +95.0493 0.162431 +97.9906 0.107394 +105.0335 4.138938 +115.0541 0.169943 +126.0464 2.367204 +127.0542 0.302445 +130.0288 0.957071 +138.9945 0.337041 +139.0541 2.200684 +140.0495 0.145149 +143.0494 0.360374 +144.0081 1.317821 +144.057 0.155103 +145.0649 0.354534 +148.0393 4.359154 +149.039 0.144632 +150.0463 3.332303 +151.0543 2.029287 +152.0621 11.460733 +153.0335 2.459695 +154.0413 0.131521 +154.9894 0.117851 +155.0603 0.627332 +161.0153 9.570022 +166.0655 0.569046 +167.0492 3.430534 +167.073 0.938303 +168.057 2.136501 +169.0645 0.601062 +175.0307 0.61653 +177.0574 0.918497 +179.026 2.059438 +179.0492 1.982344 +179.9846 0.376127 +180.0571 1.213089 +182.0363 2.033533 +183.0442 0.214373 +185.0154 39.703576 +186.0231 2.455432 +187.0308 1.243001 +189.0103 6.160185 +189.0214 5.834543 +194.06 0.690959 +195.0442 3.570605 +195.068 1.554747 +196.0518 2.53856 +197.0598 2.429901 +201.0104 0.109452 +203.0258 9.259275 +207.0444 4.262941 +207.0555 1.139741 +213.0105 15.925554 +213.0213 2.980961 +214.018 4.055647 +215.0256 1.036279 +217.0058 0.290435 +222.055 2.218334 +223.0403 0.63704 +223.0628 9.079071 +224.047 1.945082 +226.05 0.181125 +229.0054 0.312947 +230.0367 0.45059 +231.0209 25.166315 +238.0505 0.431125 +240.0113 0.307386 +240.0219 0.337533 +241.0054 54.993979 +241.0164 16.517367 +242.013 2.468161 +243.0208 100 +258.0318 5.416537 +259.0158 12.527825 +269.0122 0.322018 +274.0026 1.064748 +303.9829 0.30743 +304.967 3.8826 +321.9937 7.484399 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01848800002335338 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.0201 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +63.9852 2.978539 +75.0227 0.216709 +77.0385 1.019378 +79.9801 53.343989 +95.0491 3.631605 +98.9996 0.590811 +99.0226 0.114967 +105.0335 9.176198 +105.0448 1.270742 +115.0543 0.839124 +119.0127 1.020233 +120.0444 0.450353 +125.0386 0.584992 +126.0463 1.97065 +127.0543 2.899213 +129.0102 0.448777 +130.0288 4.169586 +138.9946 5.520845 +139.0058 1.149254 +139.0542 22.860474 +140.0496 1.590299 +140.062 3.166131 +143.0491 0.147539 +144.0082 1.684041 +144.0572 0.222748 +145.0649 2.428176 +148.0394 2.864783 +149.0387 3.407566 +150.0465 100 +151.0543 16.457051 +152.0621 80.86911 +152.9738 0.511145 +153.0334 2.202323 +154.0054 1.06546 +154.0415 0.309622 +154.0653 0.233495 +154.9894 2.003655 +155.0493 2.419679 +155.0603 3.334452 +161.0153 6.001842 +166.0652 3.245343 +167.0492 5.479714 +167.073 7.599809 +168.057 13.8627 +169.0648 13.51623 +175.0309 1.783493 +177.0573 3.859216 +179.0258 1.817732 +179.0492 8.404503 +179.0605 3.141928 +179.9844 0.124297 +180.057 2.472182 +181.0284 0.7713 +182.0361 1.070405 +185.0154 31.188621 +186.0231 41.422729 +187.0312 0.600087 +189.0103 5.251475 +189.0215 5.178282 +194.0602 1.25019 +195.0442 5.46816 +195.0679 5.296559 +196.052 4.123616 +197.0597 1.97444 +201.0101 0.249987 +202.0182 0.512755 +203.0258 37.665629 +205.0291 0.155893 +207.0444 5.358563 +207.0554 1.020802 +213.0104 3.112202 +213.0215 16.4293 +214.018 10.732638 +215.0259 0.559478 +217.0052 0.163836 +217.9672 0.185146 +218.0134 0.204334 +222.0553 2.169022 +223.0396 0.775541 +223.0628 3.248229 +224.047 0.411634 +231.0208 3.543433 +241.0063 1.138846 +241.016 1.042226 +242.0131 0.71488 +243.021 8.344731 +259.0159 0.782662 + +# SampleName = Oxprenolol +# InChI = InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 +# InChIKey = CEMAWMOMDPGJMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1751 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000001000000000000000001010100000100000001000010101100010000100110010000010001100011000001100011010111111011111111111000000000000000000000000000 +56.0496 3.181536 +58.0653 6.134886 +72.0808 40.386842 +116.1071 11.860705 +225.1363 13.425026 +266.1756 100 + +# SampleName = Metaxalone +# InChI = InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) +# InChIKey = IMWZZHHPURKASS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017339999970999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0979 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000000000001000001000010000001100011100100000100110110001011101001100001000011100011010011011011111111111000000000000000000000000000 +130.0171 100 +131.0136 36.291993 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03575600001681778 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.0837 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +92.0254 0.197734 +134.0229 0.510836 +135.0313 9.655522 +175.0624 0.505346 +233.0681 0.277238 +235.0836 100 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1332 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +55.0179 19.57957 +55.0543 38.226154 +57.0699 5.167104 +59.0492 6.564666 +67.0543 1.483167 +68.0494 6.658742 +69.0335 5.019399 +69.0698 7.048851 +79.0542 1.193745 +81.0699 1.485817 +83.0855 42.91401 +97.1013 46.125588 +107.0855 6.003765 +124.1121 15.056444 +125.0961 17.902283 +142.1228 100 +143.1068 16.79925 +160.1332 27.130159 + +# SampleName = Oxprenolol +# InChI = InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 +# InChIKey = CEMAWMOMDPGJMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1751 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000001000000000000000001010100000100000001000010101100010000100110010000010001100011000001100011010111111011111111111000000000000000000000000000 +56.0496 30.402467 +58.0652 11.205226 +60.0446 0.90186 +72.0808 100 +74.0601 9.866465 +98.0966 2.075189 +116.107 8.087804 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04165199999306424 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0832 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +50.0151 1.364064 +51.0229 0.932284 +52.018 0.108249 +52.0307 0.385904 +53.0022 1.284929 +53.0386 5.26823 +53.9975 0.131773 +54.0338 1.03544 +55.0178 0.486372 +55.0416 0.108934 +55.0543 0.134548 +56.0494 0.209544 +57.9871 0.566357 +62.015 0.102097 +63.0229 1.717746 +64.0307 0.171661 +65.0386 41.592677 +66.0464 11.955719 +67.0416 2.902075 +67.0542 8.788963 +67.9891 0.115411 +68.0131 0.146326 +68.0494 1.206627 +68.9793 0.6538 +69.0135 0.127868 +69.9871 4.061487 +70.065 0.648143 +70.995 0.445974 +72.0028 0.497344 +75.0229 0.192098 +77.0385 2.667708 +78.0338 3.550619 +79.0416 8.720072 +79.0542 21.488523 +80.0494 22.241496 +81.0335 0.143059 +81.0573 1.260335 +81.0699 0.559608 +81.9871 0.401664 +82.995 0.677031 +83.0291 0.19592 +84.0029 0.10143 +85.9821 0.430893 +90.0339 1.169731 +91.0416 2.145502 +91.0542 0.465864 +92.0495 41.891148 +93.0573 12.092122 +94.0288 0.736551 +94.0651 9.905044 +94.995 3.371004 +95.0366 1.664907 +95.0491 6.920649 +96.0028 13.789983 +96.0444 8.283036 +97.0106 4.52827 +99.0137 0.617799 +100.0216 0.159192 +104.0495 0.50876 +105.0447 4.340782 +106.0651 100 +107.0729 42.204499 +108.0807 60.228881 +109.0522 0.667231 +110.0059 4.769921 +110.06 8.924911 +111.0011 0.3989 +111.0315 1.145781 +112.0394 0.164856 +117.0573 0.17619 +118.0524 1.45873 +118.0651 0.998705 +119.0604 32.03639 +120.0444 5.001487 +121.0521 1.110697 +122.0059 9.109426 +122.06 7.992627 +123.0137 20.715026 +124.0216 2.834277 +124.0758 0.493604 +125.0472 0.999631 +126.0714 0.159331 +127.0262 0.144423 +127.9926 0.857782 +134.0059 1.80771 +134.0473 0.211165 +136.0213 0.760029 +136.0558 0.533731 +136.0757 10.464489 +140.0499 0.107585 +142.0461 0.152035 +149.017 0.202433 +150.0008 1.332236 +151.0086 22.97689 +152.0164 11.423413 +162.0523 0.133164 +168.0683 0.162936 +170.0412 0.535105 +181.0759 0.40225 +190.0476 0.117771 +204.0633 0.139457 +207.079 0.440119 +234.0196 1.879602 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029512000025988527 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.0055 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +57.9757 0.770384 +61.9706 73.369521 +63.0241 0.258083 +63.9624 27.059419 +75.024 0.701489 +77.9656 45.150999 +78.9734 1.197846 +79.9812 100 +89.0272 1.091896 +90.035 8.200382 +91.019 2.911253 +102.0349 0.22159 +105.0221 0.810372 +106.03 0.161676 +108.0218 0.727262 +115.0303 5.98403 +122.025 0.241748 +125.9879 0.215837 +126.0118 0.362112 +126.9958 0.391505 +146.0248 74.506621 +153.9969 4.383983 +164.051 0.211667 +166.0659 0.233741 +190.0539 0.980798 +191.0614 0.687656 +192.0455 0.932449 +194.0612 1.028752 +219.0563 0.965023 +220.0404 2.999442 + +# SampleName = Oxprenolol +# InChI = InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 +# InChIKey = CEMAWMOMDPGJMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1751 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000001000000000000000001010100000100000001000010101100010000100110010000010001100011000001100011010111111011111111111000000000000000000000000000 +56.0496 100 +58.0652 23.865131 +72.0808 74.607326 +74.0601 6.847607 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01624399996558168 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.0982 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +55.0543 0.398158 +57.0336 0.984518 +57.07 0.138505 +59.0492 0.88989 +73.0648 0.811206 +82.04 0.187679 +83.0492 0.547828 +94.04 0.479016 +95.0856 0.14042 +101.0598 1.808138 +109.1012 0.179423 +110.0349 1.287489 +119.0353 0.90048 +121.1012 0.157862 +137.046 100 + +# SampleName = Didanosine +# InChI = InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 +# InChIKey = BXZVVICBKDXVGW-NKWVEPMBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01624399996558168 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.0982 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110110100001110011110010001000111110001101110011111011100011100111011101011011111011111000000000000000000000000000 +55.0543 0.14105 +57.0336 0.229434 +59.0492 0.693223 +73.0648 0.314199 +83.0492 0.56087 +83.0856 0.125413 +94.04 0.157721 +95.0856 0.155 +101.0598 3.084078 +103.0755 0.139347 +109.1013 0.150568 +110.0349 0.285099 +119.0354 0.187407 +137.046 100 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02393999989180884 +# MSLevel = MS2 +# IonizedPrecursorMass = 924.4962 +# NumPeaks = 147 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +65.0396 3.607837 +67.0189 4.128453 +67.0553 2.735139 +69.0346 45.37121 +70.0298 2.195281 +71.0138 34.323686 +72.0091 0.816729 +72.9931 2.172629 +73.0295 6.146613 +74.0247 0.401671 +75.0088 0.123259 +81.0346 3.754819 +83.0502 24.192215 +85.0295 15.441706 +86.0247 6.282534 +87.0088 3.705789 +87.0452 0.863535 +88.0404 29.603436 +91.0553 0.854576 +93.0346 14.827343 +95.0139 0.591129 +95.0503 6.974974 +96.0454 0.143599 +97.0295 4.549982 +97.0659 0.618142 +99.0452 2.107935 +100.0405 0.910877 +102.0562 0.175481 +105.0346 2.759127 +105.071 0.6495 +107.0503 2.022539 +107.0866 1.154346 +109.0296 1.408391 +109.0659 3.052011 +110.0373 0.512356 +111.0452 100 +112.0486 0.701849 +113.0609 1.1885 +115.0401 24.37678 +117.0711 0.76145 +119.0503 1.544772 +119.0867 0.735694 +121.0294 1.012337 +121.066 3.495486 +122.0612 0.509649 +123.0452 36.608107 +124.0485 0.46891 +125.0607 1.587567 +127.04 0.726022 +129.071 2.100679 +130.0423 0.483599 +131.0502 6.447826 +131.0714 0.449629 +132.0581 0.558217 +133.066 1.462327 +133.1023 0.556928 +134.0377 0.141187 +135.0453 0.859176 +135.0817 1.462427 +137.0607 10.466153 +138.056 0.772977 +139.0399 0.867681 +139.0765 2.389353 +141.0557 4.149957 +143.0501 0.224476 +143.0865 0.441134 +145.0659 2.198963 +145.1022 0.511506 +146.0612 0.146695 +146.0738 0.10792 +147.0452 1.245587 +147.0815 4.616997 +148.0531 0.664907 +149.0607 8.788348 +150.0687 0.861872 +151.0766 0.583264 +153.0922 0.583373 +155.0865 0.20328 +155.1077 0.177894 +156.0581 0.1083 +157.0657 0.249278 +157.0872 0.295426 +158.0734 0.152329 +159.0457 0.115776 +159.0818 0.376638 +159.118 0.48363 +160.0531 0.182645 +161.0608 0.492654 +161.0972 0.678667 +162.0924 0.425143 +163.0765 8.626264 +165.0556 0.941806 +165.092 5.911444 +167.0711 1.41533 +169.066 0.240416 +169.1022 0.186698 +171.0817 0.63685 +171.118 1.423764 +173.0607 0.707945 +173.097 10.035081 +175.0762 0.254178 +181.0872 0.628044 +181.1024 0.228498 +183.0817 0.183454 +183.1026 0.917716 +184.0894 0.196117 +185.1338 0.634599 +186.1056 0.144429 +187.113 0.177464 +189.092 1.3576 +191.0712 1.440682 +195.1178 0.16108 +197.097 0.556769 +197.1341 0.817222 +198.1051 0.768085 +199.0774 0.199917 +199.1128 3.710095 +207.1019 0.13355 +209.0813 0.770708 +209.0978 0.133249 +211.0765 0.137497 +213.0927 0.175955 +213.1285 0.637581 +215.108 0.253349 +225.1653 0.389497 +227.0925 1.31857 +238.1368 0.172462 +239.1441 3.169053 +239.1807 0.227133 +245.1033 0.634409 +248.1063 0.119983 +257.1914 0.435727 +265.1962 0.595428 +267.1753 1.325759 +285.186 0.807921 +291.1752 0.142746 +291.2124 0.682469 +293.191 2.472951 +307.2069 0.66617 +333.2217 0.970068 +338.212 0.880488 +351.2333 0.20897 +369.244 0.197019 +377.2495 0.71006 +395.2604 0.19643 +437.2711 0.226359 +463.2867 0.160417 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +68.0496 0.299001 +69.0699 0.133788 +70.0651 100 +115.0865 11.587673 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043080000011741504 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0047 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +65.9985 2.911064 +74.0036 1.787537 +88.0193 0.608168 +102.035 100 +116.0144 14.659726 +125.0147 0.51868 +143.0245 0.475396 +144.0093 1.566552 +145.0408 0.683981 +146.0247 0.905886 +151.0068 13.03111 +151.9909 20.542136 +160.9913 0.840529 +164.0508 1.492306 +173.0358 0.483449 +179.0018 19.84464 +179.9857 1.699625 +191.0621 3.359596 +192.0456 1.88101 +200.0271 1.78435 +218.0487 0.927234 +219.0556 3.160276 +227.0383 2.233152 +228.0221 5.101872 +253.0176 5.331517 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006347999999434251 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0686 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +50.0036 12.206049 +56.9804 4.179418 +57.9756 34.371143 +61.9706 94.476821 +64.0193 91.775188 +74.0037 26.090701 +88.0192 23.725877 +90.0349 3.028268 +115.0301 100 +132.0329 2.209741 + +# SampleName = Rimantadine +# InChI = InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 +# InChIKey = UBCHPRBFMUDMNC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000001000000000010001000000100010000010000010000000000000000100101100011010110101000000000000000000000000000 +57.0699 0.229811 +65.0385 0.19816 +67.0542 8.064197 +69.0698 2.706927 +71.0854 0.101007 +77.0384 0.359088 +79.0542 11.398594 +81.0698 47.91619 +83.0855 2.846664 +91.0541 1.841145 +93.0698 18.180686 +95.0491 0.600344 +95.0855 11.37284 +97.1012 0.946564 +105.0447 0.306994 +105.0699 0.709846 +107.0855 25.32216 +109.0647 0.222896 +109.1011 0.712166 +121.1011 19.680796 +135.1167 13.116913 +161.1323 0.100863 +163.1481 100 +180.1746 2.377237 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006347999999434251 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0686 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +50.0035 2.740423 +56.9803 2.65816 +57.9757 7.637949 +61.9706 35.657545 +64.0192 31.136119 +74.0037 6.610375 +88.0192 16.670972 +90.0348 0.993242 +104.0379 1.373575 +107.9913 0.887453 +115.0302 100 +116.0377 0.900914 +117.0459 0.843942 +132.033 9.782479 +135.0021 0.610284 + +# SampleName = Rimantadine +# InChI = InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 +# InChIKey = UBCHPRBFMUDMNC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000001000000000010001000000100010000010000010000000000000000100101100011010110101000000000000000000000000000 +55.0541 0.124804 +67.0539 0.309946 +69.0698 0.125545 +81.0698 2.719693 +93.0696 0.441626 +95.0854 0.243699 +107.0853 0.662615 +121.101 0.40866 +135.1167 0.481519 +163.148 88.076282 +180.1745 100 + +# SampleName = Lovastatin +# InChI = InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = PCZOHLXUXFIOCF-BXMDZJJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04974800003765267 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2636 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +57.0698 0.371915 +65.0385 3.716257 +67.0542 14.674341 +68.9971 2.217165 +69.0335 1.451491 +69.0698 4.227939 +71.0127 2.173082 +71.0492 2.067395 +77.0385 4.363078 +79.0542 47.695517 +81.0698 29.988214 +83.0491 7.976172 +85.0648 1.367801 +91.0542 58.553534 +93.0698 13.223514 +95.0491 14.874487 +95.0854 3.924761 +97.0649 1.754866 +103.0542 4.836758 +105.0447 4.771215 +105.0699 67.417302 +107.049 0.36712 +107.0855 6.008965 +109.0648 3.274476 +115.0541 14.694355 +116.0619 7.676494 +117.0697 20.820642 +119.0854 28.534914 +121.0648 0.496115 +121.101 0.613212 +127.054 1.598293 +128.062 67.956474 +129.0698 44.717025 +130.0777 14.716088 +131.0855 42.101802 +133.0649 0.472322 +133.1011 3.639282 +141.0698 30.996593 +142.0778 41.000098 +143.0856 100 +144.0934 17.488785 +145.1012 23.389137 +147.1168 0.57039 +152.0621 2.050898 +153.0698 11.901604 +154.0777 14.155776 +155.0604 5.480949 +155.0855 32.595124 +156.0933 21.047022 +157.1011 18.923719 +158.109 14.729585 +159.1168 8.883062 +165.0697 5.405699 +166.0776 4.605543 +167.0855 10.405279 +168.0933 11.584732 +169.1011 29.10627 +170.1088 3.015825 +171.1167 8.305147 +173.1324 5.212613 +178.0776 3.351198 +179.0852 4.071165 +180.0932 1.589119 +181.1011 11.33244 +182.1091 4.028967 +183.1168 8.988478 +184.1246 1.91277 +185.1323 0.419793 +191.0857 2.134995 +192.0931 3.705505 +193.1011 4.780523 +194.109 0.431234 +195.1169 5.541432 +196.1251 0.57329 +197.1324 3.485936 +199.1481 1.836829 +204.0934 1.325172 +205.1013 1.772854 +206.1092 0.395915 +207.1165 0.764717 +209.1322 0.365587 +210.1404 1.63562 +219.1169 2.16906 +223.1482 0.530472 +225.1636 1.604247 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02405999998700281 +# MSLevel = MS2 +# IonizedPrecursorMass = 926.5108 +# NumPeaks = 346 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +128.0621 58.948358 +129.0699 100 +130.0732 4.248336 +130.0778 9.079193 +131.0492 22.114732 +131.0856 66.70792 +132.057 1.783874 +132.0889 2.31933 +133.0283 2.73772 +133.0648 42.348483 +133.1012 24.923222 +134.068 0.826703 +134.0726 0.502614 +134.1045 0.804548 +135.0441 14.427582 +135.0805 14.501682 +135.1169 7.835947 +137.0598 15.986725 +137.0962 3.598392 +139.039 7.310899 +139.0754 4.977524 +141.0548 4.146344 +141.0699 50.415321 +142.0733 1.92393 +142.0779 17.822335 +143.0493 3.210742 +143.0857 57.074859 +144.0571 3.912195 +144.0889 1.44757 +144.0935 4.598239 +145.0649 32.794234 +145.1013 36.636348 +146.0679 1.107372 +146.0731 0.868181 +146.1044 0.973402 +146.1093 0.590063 +147.0442 20.045226 +147.0805 34.934697 +147.117 5.939879 +148.0473 0.876236 +148.0837 2.021339 +149.0234 2.24458 +149.0598 16.846004 +149.0965 5.174518 +151.0391 20.049007 +151.0755 13.368147 +151.1117 2.023906 +152.0621 12.429669 +153.0548 3.276684 +153.07 31.279415 +154.0779 18.842705 +155.0605 6.713234 +155.0856 61.183155 +156.0571 0.569228 +156.0886 2.142264 +156.0941 6.00708 +157.0649 22.99625 +157.1013 28.704566 +158.0725 2.452675 +158.1096 1.164521 +159.0442 6.28952 +159.0805 16.596859 +159.1169 13.904723 +161.0598 11.719317 +161.0962 8.096409 +161.1326 6.328112 +162.0628 0.664452 +163.0391 5.142902 +163.0753 10.298091 +163.1116 2.264571 +165.0549 8.103544 +165.0699 37.598174 +165.0911 6.557947 +166.078 21.302973 +167.0705 7.837251 +167.0857 45.733556 +168.0568 1.882149 +168.094 9.614033 +169.0649 9.838015 +169.1012 36.838216 +170.0726 2.029916 +170.109 2.491291 +171.0442 1.774642 +171.0805 24.800877 +171.1169 15.125509 +173.0598 10.866656 +173.0962 14.542438 +173.1326 4.31648 +175.0391 7.418657 +175.0754 18.978469 +176.0614 0.631846 +176.0785 0.675834 +177.0547 5.38159 +177.0699 1.855775 +177.091 2.270019 +177.1274 0.456328 +178.0777 22.378171 +179.0701 3.153254 +179.0857 40.331885 +180.0941 8.572011 +181.0649 11.656404 +181.1013 39.620917 +182.0729 5.33975 +183.0807 15.533656 +183.117 19.655333 +184.0889 1.243449 +184.1244 2.08436 +185.0599 8.037223 +185.0962 9.788461 +185.1326 7.300456 +187.0756 7.417973 +187.1119 4.398762 +187.1483 0.711171 +189.055 3.471249 +189.0698 4.164837 +189.0912 10.831259 +190.0777 6.76972 +190.0945 0.546916 +191.0709 6.030955 +191.0857 18.374493 +191.1065 4.832321 +192.0938 11.819605 +193.1013 27.786901 +194.073 3.490916 +194.0902 0.367982 +194.1098 5.028298 +195.0806 15.725016 +195.117 19.154633 +196.088 2.647965 +196.125 1.767015 +197.0597 4.982998 +197.0962 16.888504 +197.1325 10.310393 +199.0755 11.791935 +199.1117 4.035919 +199.1479 3.006226 +201.0547 3.73814 +201.0911 7.503084 +201.1273 0.562717 +202.0779 9.976432 +203.0711 3.644604 +203.0856 16.900705 +203.1064 1.039617 +204.0937 12.318565 +205.1015 25.554203 +206.0724 2.360583 +206.1097 7.21904 +207.0807 8.566904 +207.1014 2.681599 +207.117 17.688746 +208.0877 2.447693 +208.124 2.667994 +209.0594 2.347673 +209.0805 1.791266 +209.0963 12.013353 +209.1326 9.186898 +211.0754 5.870202 +211.0966 0.462773 +211.1118 6.950664 +211.1484 4.353249 +212.0827 0.393902 +213.0549 0.597465 +213.091 4.866625 +213.1274 1.128705 +213.164 0.455679 +215.0701 2.942682 +215.0856 10.218452 +215.1068 5.41501 +216.0937 7.818036 +217.0861 3.891893 +217.1014 18.678069 +218.0725 2.228968 +218.1095 5.039101 +219.0653 1.105487 +219.0807 6.031117 +219.1016 2.553928 +219.117 19.106762 +220.0877 3.227584 +220.1241 3.20739 +221.0963 12.558108 +221.1327 13.034256 +223.0757 5.550514 +223.1119 7.89021 +223.1484 6.71134 +224.1525 0.483259 +225.0911 8.331575 +225.1272 2.120126 +225.1635 1.969573 +226.0775 0.869263 +227.0702 1.128978 +227.0852 2.371845 +227.1065 3.138043 +228.0934 4.686561 +229.0859 1.890404 +229.101 11.49111 +230.1096 5.311204 +231.0807 3.739839 +231.1171 12.970259 +232.0882 2.004781 +232.1254 4.047171 +233.0962 7.051173 +233.1172 2.105447 +233.1323 10.790222 +234.0678 0.760845 +234.1034 2.010431 +235.0752 2.970155 +235.112 9.238505 +235.1484 4.971203 +236.1553 0.543246 +237.0912 5.697029 +237.1271 3.10812 +237.1635 1.139453 +238.096 0.464144 +239.07 0.526947 +239.0853 2.947546 +239.1069 5.000152 +239.1428 0.683642 +239.1789 0.667232 +240.0932 2.505591 +241.0857 3.071949 +241.1009 7.482184 +241.1219 1.091752 +242.1095 5.792613 +243.0806 1.035447 +243.1014 4.437172 +243.1168 10.519247 +244.088 1.832936 +244.1061 0.479037 +244.1239 3.291314 +245.0964 5.732789 +245.1199 0.431996 +245.1326 8.466503 +246.1039 2.689675 +246.1408 3.249839 +247.0757 2.122814 +247.1118 6.611499 +247.1482 5.379916 +248.1186 1.056933 +248.1564 0.672915 +249.0913 3.833667 +249.1276 5.314666 +249.1634 2.003493 +250.1342 0.633474 +251.1063 3.039094 +251.1423 1.888692 +251.1793 1.047304 +252.0931 2.273949 +253.101 3.403968 +253.122 2.446021 +254.1093 3.365217 +255.1027 1.343069 +255.1166 6.469366 +255.1374 0.512871 +256.1246 4.19291 +257.0958 2.697278 +257.1327 8.181479 +258.1033 0.778366 +258.1395 2.80839 +259.112 5.587329 +259.148 4.697899 +260.1189 1.107632 +260.1552 0.659132 +261.0913 1.376976 +261.1123 2.196298 +261.1273 4.524656 +261.1638 1.912129 +263.1064 2.849535 +263.1428 2.636058 +263.1797 0.879289 +264.1132 0.423597 +265.0865 0.585389 +265.1006 0.96469 +265.1222 2.199684 +266.1093 1.065123 +267.1014 1.921314 +267.1168 4.653116 +267.1387 0.493824 +268.1243 2.448967 +269.0953 1.078472 +269.1184 0.900825 +269.1325 4.702378 +270.1034 1.033345 +270.1406 2.020679 +271.0966 0.90331 +271.1114 3.078527 +271.1486 4.448132 +272.1191 1.142569 +273.0911 0.792829 +273.1272 4.253559 +273.1634 2.820692 +274.1352 0.870872 +275.1065 1.795772 +275.1427 0.960316 +275.1797 0.698302 +277.1223 3.069252 +278.1081 0.51101 +279.1021 0.768318 +279.1174 2.545275 +279.1376 1.141782 +280.1243 0.953376 +281.1183 0.858476 +281.1323 4.333588 +282.1399 1.046712 +283.1117 0.739477 +283.1483 3.61999 +284.1187 0.446669 +285.1273 2.321201 +285.1629 2.407373 +287.1066 0.92332 +287.1427 2.761936 +289.1222 1.867522 +289.1586 2.189976 +291.1375 1.077346 +293.1327 2.277154 +293.1526 0.46785 +294.1401 1.843038 +295.1118 0.923675 +295.1483 2.001048 +297.1634 0.55866 +298.1346 0.483054 +299.1426 1.898821 +299.1791 0.582367 +301.1225 1.066579 +301.1581 1.161562 +303.1374 1.080652 +305.1335 0.930499 +305.1524 0.603557 +307.1322 0.684218 +307.148 0.66419 +309.1268 0.625016 +309.1641 0.610259 +311.143 1.107759 +311.1784 0.878946 +313.1588 0.862149 +315.1385 0.571803 +315.175 0.657176 +317.1534 0.534704 +319.1326 0.597979 +321.1479 0.711317 +321.1648 0.622874 +325.1594 0.628289 +327.1383 0.825091 +329.1538 1.08126 +339.1737 0.453223 +341.1547 0.51491 +349.1267 0.630504 + +# SampleName = Tributylamine +# InChI = InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = IMFACGCPASFAPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02586399997994704 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.2216 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000001101110100010000011000000001001000001110001011010110000000000000000000000000000000 +57.0697 0.159522 +74.0964 0.283702 +86.0961 0.206797 +128.143 0.184776 +130.159 2.284522 +186.2215 100 + +# SampleName = Rimantadine +# InChI = InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 +# InChIKey = UBCHPRBFMUDMNC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000001000000000010001000000100010000010000010000000000000000100101100011010110101000000000000000000000000000 +53.0384 0.142292 +55.0541 0.10821 +57.0698 0.909311 +65.0385 1.047023 +67.0542 25.818532 +69.0698 7.972553 +71.0855 0.137913 +77.0384 2.16532 +79.0542 49.955032 +81.0698 100 +83.0855 5.473071 +91.0542 11.185448 +93.0698 63.765538 +95.0491 4.993503 +95.0855 33.955618 +97.1012 2.244679 +105.0447 1.817609 +105.0699 4.139717 +107.0855 70.0818 +109.0648 1.26882 +109.1011 2.580349 +119.0604 0.547183 +119.0854 0.900486 +121.1011 44.669875 +135.1167 30.183173 +161.1323 0.278346 +163.1481 99.791175 +180.1744 0.645469 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02393999989180884 +# MSLevel = MS2 +# IonizedPrecursorMass = 924.4962 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +127.0403 4.093624 +129.071 23.117426 +130.0424 12.235059 +131.0502 84.954208 +132.0582 6.907347 +133.066 15.906959 +133.1022 1.184708 +134.0374 2.563765 +135.0454 11.311258 +135.0816 17.644637 +137.0608 91.239289 +138.056 2.678551 +139.0402 9.622815 +139.0764 15.417668 +141.0556 14.096347 +141.0712 1.807083 +143.0502 16.194267 +143.0866 6.687499 +145.0658 39.064184 +145.1023 9.896365 +146.0613 1.759972 +146.0738 3.300781 +147.0452 32.390191 +147.0815 34.659084 +148.0531 12.19951 +149.0607 60.527491 +150.0687 3.774441 +151.0766 2.560379 +153.092 2.900668 +155.0868 6.617266 +157.0659 11.251974 +158.0735 7.282464 +159.0451 1.515993 +159.0818 7.091718 +159.118 2.458127 +160.0532 2.41116 +161.0609 6.902989 +161.0971 6.586039 +162.0926 2.505741 +163.0764 70.039266 +165.0558 14.21171 +165.0919 24.368693 +167.071 2.520868 +169.0659 3.180304 +169.1021 2.625102 +171.0814 9.458938 +171.1179 11.545405 +173.0607 9.414601 +173.0969 100 +175.0765 2.569887 +181.0658 1.407546 +181.1024 3.273588 +183.0814 7.546577 +184.0897 3.679464 +185.0967 2.115893 +185.1334 2.385084 +186.1045 1.447489 +187.0761 2.121764 +187.1129 1.387088 +189.0922 10.512616 +191.0716 8.001797 +195.0812 2.460612 +195.1175 2.944501 +197.0972 15.895686 +197.1336 7.468096 +198.1051 14.646831 +199.0767 1.726981 +199.1128 31.078631 +209.0813 1.612483 +211.0765 2.950768 +213.0918 6.552975 +213.1287 3.284177 +227.0924 1.419467 +239.1077 1.541061 +239.1441 20.586689 +257.1909 2.735674 +265.1961 3.665742 +267.175 6.576386 +285.187 1.618642 +293.1905 18.21259 +307.2054 7.161843 +333.2221 2.750693 +377.2482 6.776713 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0192 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +128.026 0.634979 +138.0105 0.715157 +156.0211 0.381012 +163.0055 0.269867 +166.0053 0.923453 +229.0528 7.421611 +250.0186 0.843025 +265.0295 5.296052 +275.0137 100 +275.9978 0.646131 +285.043 0.160266 +292.0164 0.415148 +303.0086 54.374259 +321.0191 17.344858 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.036939999986884686 +# MSLevel = MS2 +# IonizedPrecursorMass = 113.072 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +69.0346 100 + +# SampleName = Simvastatin +# InChI = InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = RYMZZMVNJRMUDD-HGQWONQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.160000119351025E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 419.2792 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000010100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +65.0384 0.343557 +67.0541 3.99639 +68.997 1.199407 +69.0333 0.325984 +69.0698 5.53428 +71.0127 1.722771 +71.049 1.4975 +71.0854 1.445026 +77.0385 0.405354 +79.0541 22.442693 +81.0697 22.310527 +83.049 10.243998 +83.0854 1.081808 +85.0646 4.555348 +89.0232 1.545727 +91.0541 3.972838 +93.0697 9.686622 +95.049 1.610047 +95.0854 6.605684 +97.0646 8.321071 +103.0542 0.281632 +105.0697 21.398775 +107.0854 15.703379 +109.0647 1.647389 +109.1009 2.219927 +111.0803 0.619443 +115.0537 1.153706 +117.0696 4.168773 +119.0853 10.785674 +121.0643 0.422057 +121.1009 6.766002 +123.0803 0.383628 +125.0595 1.596524 +127.0752 0.23914 +128.0619 2.612283 +129.0697 3.345579 +130.0777 0.562618 +131.0853 27.104486 +133.0649 0.299907 +133.1009 5.974919 +135.0803 1.318253 +135.1168 1.241183 +141.0697 1.779497 +142.0776 3.797403 +143.0854 54.339778 +144.093 2.133483 +145.101 33.709961 +147.0803 1.161318 +147.1167 2.802163 +149.096 1.676313 +151.0754 1.87284 +155.0853 12.956085 +156.0932 4.821137 +157.101 30.055824 +158.1088 7.243738 +159.1166 38.673307 +160.1243 0.549213 +161.0957 0.4555 +161.1323 1.316289 +163.1115 1.255885 +165.0909 1.278338 +167.0853 1.226892 +168.0932 1.277859 +169.1009 29.751392 +170.1087 0.365167 +171.1165 30.653418 +173.1322 79.145149 +177.0908 0.411155 +179.0856 0.753008 +181.1008 4.610405 +182.1087 0.56292 +183.1166 21.581889 +184.1245 1.429789 +185.1322 6.884661 +187.1115 1.236387 +191.1065 4.086839 +192.0932 0.564718 +193.1009 3.405305 +194.1087 0.533227 +195.1166 3.386906 +196.1243 1.557232 +197.1322 15.325322 +198.1402 1.672989 +199.1478 100 +201.1634 10.9211 +203.1062 0.563811 +205.1009 1.058569 +205.1222 1.103663 +207.1164 6.28024 +208.124 0.488907 +209.1316 0.419787 +210.1403 1.977415 +211.1115 2.248776 +211.1479 6.693075 +215.1791 2.109026 +217.1223 0.302227 +219.1167 1.663342 +220.125 0.608866 +221.1318 1.887674 +223.1478 13.041313 +225.1634 50.060096 +229.1222 1.976714 +234.1396 2.838389 +239.1422 0.407148 +239.1793 5.260218 +243.1742 7.054633 +249.1636 7.830493 +267.1735 2.095767 +285.1846 1.488117 + +# SampleName = Melamine +# InChI = InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9) +# InChIKey = JDSHMPZPIAZGSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02980799999363626 +# MSLevel = MS2 +# IonizedPrecursorMass = 127.0727 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000000000000000010000000100000000000011110000000010100010000100000101100001010010101000000000000000000000000000 +60.0557 0.570963 +68.0243 0.530387 +85.0509 10.000498 +110.0462 0.300188 +127.0727 100 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04165199999306424 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0832 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +53.0385 0.338057 +65.0385 3.127657 +66.0464 2.239856 +67.0416 0.298695 +67.0542 0.664525 +77.0383 0.122298 +78.0337 0.149201 +79.0415 1.377032 +79.0542 4.803578 +80.0494 2.783682 +80.062 0.27506 +81.0573 1.686889 +90.0339 0.402711 +92.0494 7.372821 +93.0573 2.294307 +94.0651 2.890616 +95.0365 0.269031 +95.0491 0.514665 +96.0027 0.832252 +96.0443 0.452891 +99.0138 0.119135 +105.0446 0.751577 +106.0651 27.412985 +107.0729 83.940188 +108.0807 23.904084 +109.0522 2.447597 +110.0058 0.3091 +110.0401 0.143931 +110.06 0.95449 +111.0314 0.148108 +118.0523 0.292641 +118.0651 1.409036 +119.0603 84.642057 +120.0444 1.343991 +121.0521 3.125244 +122.0058 6.045059 +122.06 30.841205 +123.0136 4.360699 +124.0215 0.43859 +124.0392 1.035968 +124.0759 0.144446 +125.0472 0.442566 +134.0059 1.408615 +134.0474 0.298245 +134.0601 0.238055 +135.0678 0.335966 +136.0757 100 +137.0635 0.732889 +140.0506 0.103981 +142.0463 0.144113 +149.0168 4.111137 +150.0003 0.108109 +151.0086 53.731504 +152.0164 24.018571 +165.0586 0.27419 +166.0193 0.15314 +170.0411 1.846689 +183.0918 0.394513 +184.0568 0.366601 +185.0646 0.556268 +190.0473 4.430552 +192.0631 0.430936 +194.0073 0.137406 +194.0422 0.527547 +204.0631 23.649666 +205.0709 0.330325 +207.0795 0.104537 +208.058 2.619305 +210.0195 0.364589 +214.0133 0.360626 +220.0579 2.513775 +222.0734 0.26756 +234.0195 53.517618 +235.0273 10.567587 +236.0816 0.420357 +252.0298 0.150129 +268.0537 0.146499 + +# SampleName = Melamine +# InChI = InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9) +# InChIKey = JDSHMPZPIAZGSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02980799999363626 +# MSLevel = MS2 +# IonizedPrecursorMass = 127.0727 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000000000000000010000000100000000000011110000000010100010000100000101100001010010101000000000000000000000000000 +60.0557 2.10388 +68.0243 2.712566 +85.0509 41.295522 +110.0462 1.306373 +127.0727 100 + +# SampleName = Triethyl phosphate +# InChI = InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +# InChIKey = DQWPFSLDHJDLRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0781 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100100101000000000101010100000001011000010110001010101100010000000000000000000000000000 +80.9734 0.263774 +98.9843 100 +116.9947 0.9568 +127.0155 10.612508 +155.0469 1.149448 + +# SampleName = Prilocaine +# InChI = InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) +# InChIKey = MVFGUOIZUNYYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.1648 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100000000110010000100010001011101111110010001000010101001101101001111101011110111111000000000000000000000000000 +86.0965 100 +136.076 1.280181 +221.1652 2.671421 + +# SampleName = Melamine +# InChI = InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9) +# InChIKey = JDSHMPZPIAZGSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02980799999363626 +# MSLevel = MS2 +# IonizedPrecursorMass = 127.0727 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000000000000000010000000100000000000011110000000010100010000100000101100001010010101000000000000000000000000000 +60.0556 5.706168 +68.0243 22.533342 +85.0509 100 +110.0461 2.979193 +127.0726 39.266196 + +# SampleName = Triethyl phosphate +# InChI = InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +# InChIKey = DQWPFSLDHJDLRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0781 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100100101000000000101010100000001011000010110001010101100010000000000000000000000000000 +80.9733 0.365772 +81.9813 0.204058 +98.9842 100 +116.9947 0.957318 +127.0155 73.363641 +145.0263 0.411736 +155.0468 33.554519 +183.0782 6.630521 + +# SampleName = Triethyl phosphate +# InChI = InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +# InChIKey = DQWPFSLDHJDLRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0781 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100100101000000000101010100000001011000010110001010101100010000000000000000000000000000 +62.963 0.113738 +80.9736 0.225395 +98.9843 100 +116.9948 1.01433 +127.0156 0.362656 + +# SampleName = Prilocaine +# InChI = InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) +# InChIKey = MVFGUOIZUNYYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.1648 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100000000110010000100010001011101111110010001000010101001101101001111101011110111111000000000000000000000000000 +58.0652 0.250425 +86.0965 100 +108.081 0.132453 +118.0653 0.197313 +136.076 2.053076 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012500000025283953 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.1329 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +98.006 0.229283 +122.0601 2.612559 +125.0168 11.97652 +126.0008 0.787935 +126.0247 0.233395 +127.0085 0.158356 +127.0325 0.172045 +128.0165 0.480619 +137.0169 1.187737 +153.0117 0.625237 +156.0808 0.274894 +168.0683 5.826624 +169.0761 0.250825 +176.0408 0.100658 +177.0482 0.188459 +181.0762 0.468909 +182.084 2.343089 +183.0918 37.345308 +185.0711 0.564802 +191.0639 2.889002 +198.0788 4.82476 +199.0867 5.198118 +201.0482 4.136292 +202.0326 0.183606 +202.0561 0.28409 +203.0637 0.184995 +204.0355 0.186828 +205.043 0.125325 +214.0738 0.999377 +219.0588 12.142593 +229.0433 1.903358 +230.051 8.009227 +232.0302 0.226237 +247.0538 9.852365 +264.0804 100 +290.0596 11.111231 + +# SampleName = Triethyl phosphate +# InChI = InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +# InChIKey = DQWPFSLDHJDLRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0781 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100100101000000000101010100000001011000010110001010101100010000000000000000000000000000 +64.9786 0.125351 +80.9735 0.35499 +81.9813 0.136476 +98.9842 100 +116.9947 1.139804 +127.0155 56.002632 +145.0263 0.323185 +155.0468 20.698487 +183.0782 3.12364 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0192 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +93.0572 2.378858 +118.0525 0.243424 +120.0443 0.196439 +128.026 4.192443 +129.01 0.163512 +130.0399 0.689776 +138.0104 12.965364 +153.0214 1.510732 +156.0211 0.392764 +163.0057 13.77379 +164.0008 0.421036 +166.0053 1.451136 +177.0567 0.388404 +181.0163 1.000329 +193.0758 0.178364 +194.0839 4.327701 +204.0678 0.301846 +205.0761 1.571233 +206.0601 0.180496 +213.034 0.209165 +214.0417 0.470224 +221.0708 0.183913 +229.0527 58.138731 +230.0367 0.148277 +239.0369 4.319457 +240.0448 0.232627 +241.0288 0.775733 +248.0025 0.496256 +250.0185 0.414459 +255.0326 0.165948 +257.0476 1.012555 +263.0137 0.835656 +265.0295 1.356791 +272.9984 0.189567 +275.0137 100 +275.9977 0.250416 +291.0087 1.341838 +292.017 0.17241 +303.0086 2.529302 + +# SampleName = Simvastatin +# InChI = InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = RYMZZMVNJRMUDD-HGQWONQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.160000119351025E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 419.2792 +# NumPeaks = 110 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000010100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +65.0385 0.498963 +67.0541 7.107421 +68.997 0.926894 +69.0335 0.556451 +69.0698 6.863371 +71.0127 2.060354 +71.049 1.773418 +71.0854 0.783884 +77.0384 0.630929 +79.0541 32.335711 +81.0698 28.627564 +83.049 10.526325 +83.0854 1.540756 +85.0646 3.356805 +89.0232 1.824412 +91.0541 10.944813 +93.0697 14.668468 +95.049 3.002668 +95.0854 7.815792 +97.0647 6.568185 +105.0697 35.202489 +107.0854 17.673902 +109.0645 2.539809 +109.1011 2.032196 +115.054 2.208665 +116.0617 0.357502 +117.0697 7.929624 +119.0853 18.030418 +121.0647 0.360636 +121.1009 6.139027 +123.08 0.449862 +125.0597 0.412592 +128.0619 6.917837 +129.0697 9.619037 +130.0776 2.652259 +131.0854 42.068803 +133.0645 0.614751 +133.1011 7.127457 +135.0805 0.65771 +135.1166 0.384752 +141.0696 5.227314 +142.0777 11.739385 +143.0854 100 +144.0933 7.808309 +145.101 47.311535 +147.0802 0.551353 +147.1168 2.247176 +149.096 1.690661 +151.0752 0.542998 +153.0695 0.657151 +154.0774 1.777868 +155.0853 21.267943 +156.0931 12.32667 +157.101 38.313743 +158.1088 16.462871 +159.1166 39.84904 +161.0956 0.488848 +161.1324 1.369288 +163.0749 0.348906 +163.1115 1.241355 +165.0692 0.536063 +165.0907 0.332796 +166.078 0.47952 +167.0853 2.189788 +168.093 3.445709 +169.101 38.955277 +170.1086 2.890201 +171.1166 32.909993 +173.1322 59.819511 +177.0907 0.348114 +179.0854 1.768229 +180.0925 0.501383 +181.1009 7.552754 +182.1087 2.868354 +183.1166 26.126868 +184.1245 1.962996 +185.1325 5.147918 +187.1118 0.623497 +191.1065 2.220829 +192.093 1.913172 +193.1007 4.215531 +194.1092 1.274225 +195.1166 4.757516 +196.1245 3.941825 +197.1322 15.958984 +198.14 0.640678 +199.1478 63.319776 +201.1635 6.286764 +203.1064 0.398987 +205.1009 1.434667 +206.1089 0.699951 +207.1166 6.25783 +208.1246 0.707348 +209.1319 0.58817 +210.1397 2.585177 +211.1117 1.390856 +211.148 4.840597 +213.1636 0.58656 +215.1793 1.38416 +219.1165 2.487942 +220.1249 0.710749 +221.132 2.272246 +223.148 10.572203 +225.1635 31.164852 +229.1221 0.479152 +234.1401 1.669478 +239.1438 0.559116 +239.1791 0.78593 +243.1745 0.741781 +249.1634 1.952194 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.036939999986884686 +# MSLevel = MS2 +# IonizedPrecursorMass = 113.072 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +69.0346 100 +113.072 20.155736 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043080000011741504 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0047 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +102.0349 0.895537 +151.9909 0.414218 +179.0017 0.464037 +179.9856 0.233644 +227.0381 0.203013 +228.0223 0.141486 +255.0331 1.200734 +283.0279 100 +291.0097 5.352374 +319.0045 16.946196 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04165199999306424 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0832 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +51.0227 0.256909 +52.0308 0.101676 +53.0022 0.180923 +53.0385 1.20411 +54.0338 0.199144 +55.0178 0.199678 +55.0416 0.122253 +57.9872 0.110708 +63.0228 0.581959 +65.0385 12.256622 +66.0464 7.137653 +67.0416 1.167485 +67.0542 3.17186 +68.0494 0.174731 +68.9792 0.126344 +69.9871 0.522691 +72.0027 0.165405 +77.0384 1.007397 +78.0338 0.475548 +78.0464 0.111996 +79.0416 4.971668 +79.0542 12.513359 +80.0494 9.183985 +80.062 0.563359 +81.0573 2.424764 +81.0698 0.182956 +83.0291 0.138531 +90.0339 0.959311 +91.0417 0.538012 +92.0494 25.014769 +93.0573 7.390521 +94.0651 9.472591 +94.995 0.482589 +95.0365 0.954455 +95.0491 2.320201 +96.0028 4.978367 +96.0443 1.650245 +97.0107 1.335447 +99.0137 0.416275 +104.0493 0.540345 +105.0447 1.99768 +106.0651 69.067727 +107.0729 100 +108.0807 66.9692 +109.0523 2.38009 +110.0058 1.352838 +110.0401 0.620183 +110.06 3.74541 +111.0314 0.403728 +117.0573 0.349048 +118.0522 0.798255 +118.0651 1.611788 +119.0604 85.107556 +120.0444 3.990317 +121.0521 6.009115 +122.0058 10.715609 +122.06 30.291203 +123.0136 16.602454 +124.0215 2.432974 +124.0394 0.750374 +124.0758 0.160535 +125.0471 0.933514 +126.0713 0.112258 +127.0259 0.112377 +127.9926 0.156125 +134.0059 1.613454 +134.0474 0.530665 +134.0598 0.1867 +135.068 0.171768 +136.0757 76.258053 +137.0635 0.423634 +140.0505 0.123847 +142.0465 0.439334 +149.0169 2.332832 +150.0008 0.559537 +151.0086 69.899014 +152.0164 33.796628 +162.0526 0.588746 +165.0246 0.181763 +168.0686 0.176934 +170.0411 2.945914 +183.0916 0.471406 +184.0568 0.594986 +190.0474 2.263679 +192.0631 0.330306 +194.0421 0.205532 +204.0631 9.363341 +207.0791 0.391569 +208.0579 1.447066 +214.0134 0.120193 +220.0581 1.121075 +234.0195 28.214849 +235.0273 2.040644 +236.0817 0.369138 +268.0533 0.111828 + +# SampleName = 4-Piperidinecarboxamide +# InChI = InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9) +# InChIKey = DPBWFNDFMCCGGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.1022 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000001000000001001000100010001110000010100010000011100001110110001011010000011100100001101101011110010111000000000000000000000000000 +55.0542 0.173851 +56.0495 0.838723 +57.0699 0.13987 +65.0386 0.148543 +67.0542 1.760574 +68.0495 2.491991 +69.0335 1.518118 +69.0699 0.42714 +82.0652 0.939009 +83.0491 0.140676 +84.0808 71.252489 +93.0573 0.261707 +94.0651 8.594137 +95.0491 0.581465 +96.0443 0.174001 +105.0448 0.221272 +112.0757 100 +129.1022 8.671708 + +# SampleName = Di-tert-butyl dicarbonate +# InChI = InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3 +# InChIKey = DYHSDKLCOJIUFX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04767599997990146 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.1081 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000001000000000000000000000000000000000000000000000000001000000010000000000000010000000000000000100000100000000001001000000000100011000010010010100101100010000000000000000000000000000 +61.9885 3.448911 +130.0172 100 +131.0135 18.094186 +199.0243 89.195997 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007852000010188931 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.1073 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +164.986 2.490768 +165.9938 3.358158 +210.044 15.673247 +254.0341 0.340131 +337.1074 100 + +# SampleName = Flumioxazin +# InChI = InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +# InChIKey = FOUWCSDKDDHKQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03881999998611718 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1089 +# NumPeaks = 308 +# MolecularFingerPrint = 000000000000000010000000010000000000000001000000010000001000010000000001001100010010101010010011011110001010111110001101110000111001111111010111111101011111111011111000000000000000000000000000 +51.023 0.303508 +53.0388 0.613156 +55.018 0.318308 +65.0386 0.452175 +67.0417 1.214014 +67.0542 2.929434 +68.0257 0.366487 +68.0496 2.974902 +75.0229 0.504488 +77.0385 9.860517 +78.0338 2.063157 +79.0542 63.891017 +80.0494 0.355315 +80.062 4.886684 +81.0335 5.028322 +81.0699 10.33948 +91.0542 3.191066 +93.0698 1.713579 +95.0491 15.179401 +97.0648 1.854825 +99.0602 0.353081 +101.0385 0.471167 +103.0543 0.601689 +104.0494 1.750067 +105.0335 2.67934 +105.0447 7.669606 +106.0289 1.326587 +106.065 0.572176 +107.0491 69.620125 +108.0569 4.427344 +109.0647 0.599396 +116.0495 0.436577 +117.0573 0.493873 +118.0651 2.010132 +119.049 1.182989 +120.0371 0.570347 +121.0448 34.673278 +122.0399 1.906553 +124.0194 0.639339 +126.0347 0.538989 +127.0554 0.454026 +128.0494 7.381136 +129.0446 5.74841 +130.0651 0.599939 +132.0442 2.450499 +133.0447 1.261342 +134.04 6.159816 +134.06 2.860488 +135.0435 6.871095 +136.0558 1.445272 +138.0349 6.961724 +140.0141 0.4315 +141.0697 0.346019 +143.0604 0.631009 +145.0759 0.557148 +146.0402 2.891302 +146.0599 3.858494 +147.048 1.228927 +148.0556 70.089036 +149.0397 23.295067 +149.0508 2.448696 +149.0635 6.804559 +150.0349 7.35483 +151.0302 2.48674 +151.0427 0.453096 +152.0141 3.394211 +152.0503 1.644502 +154.0293 0.344957 +154.0649 1.3489 +155.0601 2.035389 +156.0442 4.878404 +156.0809 1.390067 +157.0522 0.310078 +158.0403 0.394494 +160.0433 0.622664 +160.0557 1.807075 +161.0507 1.195593 +161.0638 0.494416 +162.035 3.364279 +162.0586 0.674783 +162.071 0.415208 +163.0303 2.654243 +163.0426 3.292808 +163.0666 2.403562 +164.0505 4.817619 +164.0705 0.327011 +165.0459 1.534337 +165.07 0.460503 +166.0299 1.53242 +166.0659 4.024607 +167.0729 1.720339 +168.081 2.398746 +169.0758 0.37312 +170.0597 0.835146 +171.0551 2.92463 +172.0391 0.427583 +172.0561 0.37192 +173.0512 2.066618 +173.0634 0.298278 +173.0705 0.322589 +174.0346 0.637002 +174.0549 1.359638 +174.0711 1.189827 +175.0427 2.457009 +175.0667 1.547413 +176.0505 50.63138 +177.0461 5.381849 +177.0583 11.349954 +178.0297 1.630259 +178.0533 0.38416 +178.0659 0.620491 +179.0251 5.618894 +179.0613 1.519548 +180.0453 0.60789 +180.0683 0.317526 +180.0806 0.705558 +181.0758 2.145278 +181.0887 0.607528 +182.0595 0.536806 +182.083 0.323807 +182.0965 0.544676 +183.0552 0.53548 +183.0677 0.489749 +184.0392 0.588057 +184.0557 1.125311 +184.0755 0.715577 +185.0631 1.429575 +185.0708 0.652307 +186.0586 1.570583 +186.0712 2.375866 +187.0664 0.495412 +188.0508 2.394743 +188.0869 0.633773 +189.0459 7.096621 +189.0588 0.558649 +190.0537 13.129949 +191.025 1.493537 +191.0613 8.297708 +192.069 1.931825 +192.0804 0.538709 +193.0409 1.159434 +193.0767 2.772558 +194.0612 0.657984 +194.0841 0.620225 +194.097 0.39598 +195.0549 0.414459 +195.0917 3.362056 +196.0757 1.903345 +197.0711 1.126351 +198.0715 3.442993 +199.0502 1.589238 +199.0663 0.473842 +200.0744 0.360153 +200.0868 2.163544 +201.0461 3.332302 +201.058 1.936508 +201.0662 0.411845 +201.0825 1.177728 +202.0536 1.325432 +202.0662 1.616715 +202.1025 0.649937 +203.0376 0.516398 +203.0614 5.605615 +203.0736 0.496994 +204.0456 12.156767 +204.0818 4.174392 +205.0408 5.182037 +205.0537 0.357032 +205.0766 2.674382 +206.0846 0.62854 +206.0962 0.526273 +207.0915 0.65574 +208.0635 0.36983 +208.0998 0.529495 +209.0711 3.740983 +209.1074 0.657974 +210.0591 3.225419 +210.0914 1.693048 +211.0666 1.652281 +211.0785 0.573491 +212.0506 1.274696 +212.087 8.139849 +213.046 1.397171 +213.0576 0.618421 +213.0825 1.66509 +214.0657 2.367456 +215.0615 4.647488 +215.0981 0.525135 +216.0454 1.803122 +216.082 3.272371 +217.0772 1.205721 +218.0485 0.324034 +218.0611 0.462664 +218.0839 0.703725 +218.0978 0.716256 +219.0565 17.324313 +219.0914 1.456745 +220.0755 0.58068 +221.0714 2.465456 +221.1069 0.576999 +222.0547 0.37512 +222.079 1.647675 +222.0915 0.684681 +223.0505 0.569108 +223.0667 5.351261 +223.0866 5.766423 +223.1233 0.604607 +224.0723 1.900369 +224.1064 0.306422 +225.0825 2.048677 +226.0536 3.178267 +226.0663 2.31392 +226.1025 1.415415 +227.0615 1.501909 +228.07 0.544529 +228.0821 1.566688 +229.0534 1.334599 +229.0774 6.388947 +229.1128 0.415662 +230.0612 6.769796 +230.0975 1.33264 +231.0564 3.714985 +231.0922 2.435758 +232.0404 10.539145 +232.0768 1.732818 +233.0706 1.410558 +233.1076 0.467456 +234.0904 0.430989 +235.0867 2.333561 +236.0745 3.254283 +236.0941 0.56979 +237.066 3.599116 +237.0822 0.600281 +238.0662 0.383605 +238.0872 1.379498 +239.0615 9.197522 +239.0975 0.687877 +240.0692 5.363718 +240.082 3.109338 +241.0771 5.914249 +241.0897 3.213245 +242.0615 2.148795 +243.0566 4.173828 +243.0925 3.50456 +244.0769 4.142975 +245.0719 0.672403 +246.0562 2.399331 +246.0928 1.135901 +247.0872 0.375977 +249.0661 0.472471 +249.0812 0.37593 +249.1024 1.425484 +250.0489 0.312702 +250.0736 1.045259 +251.0611 1.245004 +251.0816 12.885423 +251.097 1.513887 +251.1176 1.865647 +252.0693 3.491946 +253.0772 13.4138 +254.0846 0.44178 +254.0973 0.574798 +255.0563 0.587018 +255.0922 2.229955 +256.0644 1.4467 +256.0768 0.68619 +257.072 17.930602 +257.1082 1.259741 +258.0561 2.768272 +258.0924 3.914841 +259.0513 54.680457 +260.0715 3.240327 +264.0894 0.647833 +265.0614 0.566344 +265.0772 3.443608 +265.0969 1.11913 +266.0847 4.802509 +267.0563 1.379018 +267.0929 2.860473 +269.0719 5.71974 +270.0563 4.776351 +270.0922 0.574299 +271.0513 12.70618 +271.0877 13.152432 +272.0717 1.199832 +273.067 2.69248 +274.0874 6.557022 +275.0825 2.035755 +279.0765 22.606057 +279.0921 1.601872 +279.1124 1.609764 +281.0718 1.893278 +281.1086 1.786145 +283.0876 1.44582 +285.0669 25.982818 +285.08 7.558443 +287.0826 23.579512 +297.067 2.609143 +297.1031 1.591347 +298.0877 2.013438 +299.0825 100 +301.0985 2.119865 +307.1079 1.480415 +313.098 2.895784 +316.0853 3.372157 +325.0988 0.837733 +327.0775 3.953351 +327.1136 5.780935 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012500000025283953 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.1329 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +67.0417 2.772987 +70.9949 0.104931 +79.0417 0.345744 +81.0447 1.306235 +83.0492 0.576399 +91.0542 0.503769 +92.0495 0.152201 +93.0573 0.173046 +94.0651 1.06436 +95.0492 0.152271 +98.0059 2.211394 +107.0492 0.111713 +110.06 0.297676 +114.0464 0.100281 +115.0542 0.551537 +116.0496 0.329788 +117.0574 0.439045 +122.06 2.853067 +125.0168 18.63538 +126.0009 0.764529 +126.0247 0.961992 +127.0088 0.40658 +127.0325 0.403775 +128.0163 0.582477 +128.0621 1.050765 +129.0699 4.040634 +137.0168 4.128596 +140.0496 0.783051 +141.0572 1.335925 +142.0527 0.171571 +143.0735 0.158208 +144.0808 0.37501 +150.0252 0.144412 +150.0375 0.301325 +153.012 1.082624 +154.0653 0.898049 +155.0604 0.545224 +155.0732 0.424795 +156.068 0.685005 +156.0809 3.294302 +157.0762 0.166811 +158.0601 0.337926 +158.0841 0.155211 +166.0524 0.155038 +166.0652 0.156564 +167.0605 1.058176 +167.0728 0.123184 +168.0683 100 +169.0761 2.448495 +171.0918 1.063517 +174.0372 0.276583 +174.0914 0.468056 +175.0327 0.894043 +176.0403 1.4946 +177.0484 0.374501 +181.0762 7.433382 +182.0841 29.052815 +183.0918 97.083944 +184.0631 0.88038 +185.071 2.29222 +186.0789 0.429739 +187.0325 0.126679 +187.0864 0.105492 +191.0638 5.093548 +192.048 0.108802 +197.0714 0.999126 +198.0788 7.798142 +199.0867 8.305241 +200.0407 0.42097 +200.0575 0.277903 +201.0481 5.143688 +202.0321 0.275887 +202.0561 0.861103 +204.0351 0.358359 +205.0435 0.274151 +214.0738 0.474671 +218.0509 0.104768 +219.0589 4.463817 +228.0594 0.114657 +229.0432 2.074559 +230.0511 8.995151 +232.0303 0.119503 +247.0538 4.532171 +264.0804 6.811159 +290.0596 0.412368 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0192 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +65.0386 0.121891 +66.0464 0.372573 +75.0228 0.794554 +76.0181 0.101121 +77.0384 0.218883 +78.0338 0.155503 +86.9995 0.107849 +90.0339 0.396082 +92.0494 0.480302 +93.0572 11.968781 +95.049 0.54121 +98.9997 0.154965 +100.0181 0.477221 +102.0336 1.039919 +105.0447 0.121921 +110.9994 0.161462 +113.0151 0.149761 +117.0446 0.523501 +118.0524 1.83281 +120.0443 2.505831 +126.0103 0.971502 +127.0179 0.144884 +128.0261 6.891075 +129.01 1.584682 +130.0399 7.779819 +135.9947 0.507098 +138.0104 38.988272 +139.0057 4.638691 +145.0509 0.466344 +151.0059 0.408596 +152.0137 0.370643 +153.0214 3.76537 +154.0054 0.947245 +156.021 0.509284 +163.0057 46.013278 +164.0009 5.59408 +166.0053 2.049875 +166.0651 1.368242 +167.0728 0.817157 +177.0572 3.339793 +178.065 0.324007 +179.0006 0.453378 +181.0163 4.211748 +186.023 0.687384 +192.0683 0.299873 +193.0761 2.317631 +194.0838 40.806699 +195.092 0.363805 +203.0601 0.440983 +204.0682 1.931027 +205.0761 9.10574 +206.0597 0.708797 +212.0259 0.376435 +213.0337 1.516514 +214.042 0.730229 +221.0708 1.026239 +228.0447 0.648408 +229.0527 100 +230.0362 0.315875 +239.037 21.362057 +240.0449 1.172091 +241.0288 1.227651 +248.003 1.491598 +255.032 0.418327 +257.0477 1.511384 +263.0137 4.133269 +272.9978 1.019016 +275.0137 91.79117 +275.9974 0.13198 +291.0086 2.768104 +303.0082 0.3961 + +# SampleName = Tetraglyme +# InChI = InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +# InChIKey = ZUHZGEOKBKGPSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.154 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001010000011010001010101100010000000000000000000000000000 +59.0491 100 +103.0754 3.671327 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04165199999306424 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0832 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +50.0151 14.678883 +51.023 20.135284 +52.0182 2.431291 +52.0308 3.016944 +53.0022 9.486837 +53.0386 23.303019 +53.9975 1.708511 +54.0338 3.665354 +54.0464 0.97097 +55.0179 1.801433 +55.0416 0.255073 +55.0542 0.275846 +56.0495 1.221845 +57.0135 0.365141 +57.9871 1.197345 +58.9951 0.197401 +62.0151 2.179797 +63.0229 13.44484 +64.0182 1.574988 +64.0307 3.572769 +65.0386 100 +66.0338 1.486658 +66.0464 12.441546 +67.0416 14.259947 +67.0542 5.665841 +67.9892 0.696744 +68.0131 0.436707 +68.0494 2.592441 +68.9793 9.866333 +69.9871 13.404884 +70.0288 0.727572 +70.0651 0.854366 +70.995 1.269642 +71.9902 1.546073 +72.0028 0.258077 +75.0229 1.217664 +76.0181 0.761662 +77.0385 12.944028 +78.0338 17.850974 +78.0464 2.0458 +79.0416 6.850337 +79.0542 33.520461 +80.0494 35.463094 +81.0335 1.538817 +81.0573 0.260375 +81.0699 0.26167 +81.9872 1.31309 +82.9949 1.500386 +83.0292 0.314184 +83.9903 0.211418 +84.0029 0.364013 +89.0385 1.53393 +90.0338 1.582505 +91.0417 10.600486 +91.0543 0.786243 +92.0495 29.9439 +93.0573 11.449812 +94.0288 0.429249 +94.0652 2.731263 +94.995 11.39686 +95.0366 1.847377 +95.0491 36.901775 +95.9903 1.579111 +96.0028 8.816105 +96.0444 25.10768 +97.0106 3.997078 +99.0138 0.694199 +102.0337 0.210547 +104.0494 2.219515 +105.0448 18.356643 +106.0651 64.065958 +107.0729 7.915103 +108.0807 8.510566 +110.006 1.797653 +110.0601 5.835778 +111.0011 0.656091 +111.0315 1.459616 +112.0392 0.367602 +117.0448 0.193406 +117.0571 0.233713 +118.0525 0.91875 +119.0604 2.552112 +120.0446 1.581201 +122.0059 4.155651 +123.0137 3.812034 +127.0265 0.35397 +127.9926 1.099593 +134.0059 0.172833 +136.0214 0.236497 +140.0496 0.228392 +151.0088 0.763004 +179.0605 0.228519 + +# SampleName = Tetraglyme +# InChI = InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +# InChIKey = ZUHZGEOKBKGPSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.154 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001010000011010001010101100010000000000000000000000000000 +53.0023 4.704851 +59.0492 100 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1183 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +57.9757 0.256715 +60.9753 2.454116 +63.9624 0.349322 +77.9655 2.621982 +79.9574 0.270952 +91.0302 0.120795 +92.038 2.747869 +93.0458 2.210032 +105.0584 0.966868 +108.0329 5.951236 +120.9993 0.179207 +123.0022 0.244768 +135.0023 0.271517 +150.9971 1.680952 +154.9922 0.399095 +155.9999 5.114518 +169.0202 0.679142 +170.0721 0.119335 +181.0647 1.786557 +181.077 1.706423 +182.0725 0.662986 +183.0926 1.794153 +192.0572 0.18738 +194.0724 1.273895 +195.0801 13.832039 +196.088 18.112773 +198.1036 4.868601 +199.0332 0.347208 +199.0878 0.121111 +210.0672 1.407675 +224.0287 0.288799 +226.0444 2.657964 +227.0523 0.517023 +243.0469 0.634138 +244.0549 3.88088 +262.0655 100 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03418000000010579 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0486 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +69.0084 3.757174 +69.0448 1.001294 +70.0288 0.66045 +71.0605 0.90981 +72.0445 0.129062 +82.0288 0.148129 +82.0401 0.169057 +83.0241 2.864415 +84.0319 0.747725 +84.0445 0.43805 +86.0238 0.28033 +94.0401 0.3016 +97.0398 6.390788 +99.0554 0.164231 +100.0394 0.977745 +109.0272 0.477771 +111.0429 1.467454 +112.0394 0.394319 +118.9911 0.252824 +124.0507 19.540565 +125.0348 0.359929 +126.0663 3.375144 +127.0378 1.141612 +127.0503 16.51233 +139.0378 42.98326 +142.0613 15.055583 +154.0613 38.582991 +155.0688 0.975672 +156.0769 1.14029 +157.061 3.130917 +161.9856 0.259689 +181.0722 4.918485 +182.0563 14.535687 +218.0233 44.477242 +236.0339 100 +238.0383 0.266296 +250.0497 0.132683 +261.0292 8.585304 +279.0397 0.453191 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04525200000671248 +# MSLevel = MS2 +# IonizedPrecursorMass = 504.0853 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +57.0449 0.23807 +71.0604 0.209399 +78.9848 0.156994 +82.0286 0.237053 +83.0239 11.922669 +93.0082 0.117764 +100.0393 1.910084 +104.0495 0.152425 +106.0651 0.149765 +107.0239 0.110236 +124.0505 0.181647 +125.0345 0.206328 +126.0186 0.202542 +132.0445 0.296254 +134.0599 0.195544 +135.0439 0.161598 +138.0659 0.175287 +139.0501 3.870693 +141.053 0.196533 +147.0551 0.222293 +150.0296 0.307602 +156.0767 7.966937 +157.0607 10.411388 +162.0548 14.530777 +167.0322 0.163854 +173.0346 0.393019 +182.056 100 +196.0059 0.139844 +211.0173 0.224593 +226.0166 0.920782 +242.0481 2.577002 +291.0104 0.472827 +306.0099 2.652937 +316.9901 0.120145 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043080000011741504 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0047 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +65.9986 0.172257 +102.035 100 +116.0144 3.55055 +126.0117 0.91659 +143.0249 0.21863 +144.0093 0.828314 +145.0408 0.20269 +146.0247 0.977366 +151.0068 2.245657 +151.9909 28.277582 +160.9909 0.253892 +173.0356 1.505084 +176.9858 0.273507 +179.0019 12.464775 +179.9859 7.79563 +191.0619 0.196137 +192.0456 0.694954 +200.0275 2.451304 +218.0484 0.56359 +219.0564 3.478734 +227.0383 5.050212 +228.0223 7.177261 +237.0672 0.195093 +246.0437 0.386062 +247.0512 1.705512 +253.0175 1.183248 +254.0254 1.619662 +255.0332 9.625202 +256.0175 0.285609 +266.0251 0.954036 +282.0204 0.794269 +283.0279 18.448973 + +# SampleName = Simvastatin +# InChI = InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = RYMZZMVNJRMUDD-HGQWONQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.160000119351025E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 419.2792 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000010100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +65.0384 3.417305 +67.0541 13.272863 +68.997 2.720224 +69.0334 0.748679 +69.0697 3.719772 +71.0125 1.749239 +71.049 1.432324 +71.0854 0.561893 +77.0385 3.351838 +79.0541 38.798567 +81.0697 28.606834 +83.049 7.021591 +85.0647 0.662881 +91.054 51.869641 +93.0697 15.28301 +95.0489 10.015871 +95.0854 4.224719 +97.0647 1.691525 +103.0541 4.993232 +105.0446 5.006045 +105.0697 56.179896 +107.0854 5.100489 +109.0646 2.574067 +109.1011 1.241675 +115.0539 15.734072 +116.0617 7.51455 +117.0696 20.379762 +118.0775 0.679565 +119.0853 24.359134 +121.0645 0.433139 +121.1009 0.865803 +128.0618 62.06647 +129.0696 41.730361 +130.0775 13.288343 +131.0853 38.7312 +133.101 3.98336 +141.0696 31.026283 +142.0776 39.07546 +143.0854 100 +144.0931 15.383273 +145.0645 3.91491 +145.101 24.305522 +147.0804 0.351759 +153.0696 10.79508 +154.0774 13.045381 +155.0602 4.617431 +155.0853 28.528127 +156.0931 17.74443 +157.1009 16.169753 +158.1088 14.041245 +159.1166 8.643075 +165.0696 5.62518 +166.0775 3.877228 +167.0853 9.139244 +168.0931 12.299306 +169.1009 24.85261 +170.1085 2.614634 +171.1166 6.944427 +173.1322 6.369466 +178.0773 2.847905 +179.0852 3.565553 +180.093 1.926315 +181.1009 8.704681 +182.1089 3.348041 +183.1166 7.870571 +184.1244 1.294931 +191.0851 2.056365 +192.0933 2.657823 +193.101 5.259515 +194.1087 0.687894 +195.1165 5.710809 +196.1243 0.691614 +197.1324 2.636815 +198.1397 0.331106 +199.1482 1.30906 +205.1011 1.7089 +207.1168 1.475543 +208.1246 0.546018 +210.1398 1.308488 +219.1166 1.762633 +225.1637 0.51783 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012500000025283953 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.1329 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +65.0387 0.32411 +67.0417 2.728615 +70.9951 0.139205 +79.0417 0.391088 +81.0448 2.376444 +83.0492 0.262504 +91.0542 0.622112 +92.0494 0.101507 +93.0573 0.150755 +94.0652 0.84079 +98.006 2.289498 +107.0491 0.186767 +110.0062 0.122218 +110.0601 0.265515 +114.0464 0.4077 +115.0543 0.766585 +116.0495 0.800002 +117.0573 1.793068 +122.06 0.655486 +125.0168 6.823828 +126.0246 0.401632 +127.0087 0.248682 +127.0326 0.31905 +128.0164 0.183952 +128.0497 0.624961 +128.0621 2.895263 +129.0699 4.005343 +130.0651 0.310525 +137.0169 3.127593 +140.0496 2.33385 +141.0574 5.945571 +142.0527 0.571117 +143.0734 0.106925 +144.081 0.534114 +145.0649 0.496953 +150.0248 0.127639 +150.0374 0.283898 +153.012 0.139052 +154.0653 2.041919 +155.0605 1.317775 +155.0731 0.680182 +156.0683 1.29024 +156.081 1.972049 +157.0763 0.25835 +158.0602 0.261988 +163.0324 0.121491 +166.0522 0.284942 +166.0651 0.112306 +167.0605 2.154258 +168.0683 100 +169.0761 2.536217 +171.092 0.814833 +174.037 0.154526 +175.0325 1.026595 +176.0403 0.832526 +177.0483 0.149243 +181.0762 15.853333 +182.084 24.098643 +183.0918 39.981604 +184.0633 1.115745 +185.0712 1.116797 +186.079 0.138715 +187.0326 0.428631 +189.0479 0.127213 +191.0639 1.164565 +197.0713 1.056276 +198.0789 3.239497 +199.0868 3.174431 +200.0405 0.645464 +200.0582 0.346487 +201.0481 2.508731 +202.0317 0.109124 +202.0563 0.326951 +203.0271 0.130752 +219.0585 0.457789 +229.0431 1.105891 +230.051 1.947915 +247.054 0.65233 +264.0804 0.148102 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00674799997568698 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.0708 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +63.9624 1.050449 +65.0146 0.152018 +78.9859 6.121191 +93.9968 0.409817 +122.036 0.18739 +139.0385 0.159179 +154.0622 9.553187 +160.0402 0.17162 +209.0021 0.250994 +236.9975 0.168308 +239.9972 5.151891 +264.9924 0.507839 +267.0081 100 +268.0156 0.295806 +269.0236 0.907759 +288.9958 22.004275 +347.0012 6.1236 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1183 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +56.9804 0.648865 +57.9757 12.870618 +60.9753 7.791149 +61.9706 6.385434 +63.9624 8.231996 +65.0145 4.325692 +66.0349 0.541885 +67.0302 0.608905 +68.0141 0.420561 +77.9655 100 +78.9734 12.676376 +79.9812 3.386591 +90.0349 0.354325 +91.0302 20.428279 +92.038 34.183691 +93.0458 21.993522 +93.9604 0.519074 +94.0298 1.495425 +95.0251 1.341612 +96.9992 1.127665 +105.0332 2.604141 +105.0584 7.645115 +106.0663 2.548671 +107.0489 8.581928 +108.0329 46.439755 +109.0409 2.259972 +117.0458 0.29205 +118.0413 1.196958 +120.9992 1.192009 +123.0023 1.676173 +124.01 2.061891 +124.9943 0.430657 +125.0178 1.237851 +130.0658 0.309812 +131.049 3.509976 +131.0617 0.351513 +132.0567 2.118295 +135.0026 2.240537 +149.0053 2.428137 +149.0177 1.319795 +150.013 1.359881 +150.9971 4.831266 +153.0004 2.036855 +154.0665 0.459583 +154.992 1.138523 +155.0614 3.442872 +156 1.517654 +156.082 1.539828 +167.0613 1.456781 +168.0567 0.787701 +169.0646 0.576208 +169.0771 1.713902 +170.0722 0.506177 +180.0569 0.437375 +180.0693 5.436662 +181.0653 10.854563 +181.0771 87.310076 +182.0724 6.145025 +183.0926 30.076688 +192.0567 3.818509 +193.0644 0.302652 +194.0723 8.845 +195.0801 48.956671 +196.0879 16.163555 +197.0718 0.474037 +198.1035 5.809821 +199.0333 2.063612 +199.0878 1.561883 +200.0289 1.738633 +210.0674 2.002757 +224.0286 1.731773 +225.0362 1.057868 +226.0444 8.436482 +227.0523 0.644784 +242.0388 0.511329 +243.0472 1.112684 +262.0658 2.066237 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.036939999986884686 +# MSLevel = MS2 +# IonizedPrecursorMass = 113.072 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +69.0346 100 +113.0721 25.138141 + +# SampleName = Lovastatin +# InChI = InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = PCZOHLXUXFIOCF-BXMDZJJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04974800003765267 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2636 +# NumPeaks = 110 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +55.0542 0.315718 +57.0699 0.657866 +67.0542 4.101817 +68.9971 1.255089 +69.0699 5.246729 +71.0128 0.641622 +71.0491 1.453174 +77.0384 0.498243 +79.0542 24.10114 +81.0699 24.615859 +83.0491 11.254362 +83.0855 1.203069 +85.0647 5.10032 +89.0232 2.683191 +91.0542 4.436862 +93.0698 10.393528 +95.0491 1.878459 +95.0854 7.037505 +97.0647 7.571121 +105.0699 20.69767 +107.0855 18.344542 +109.0647 2.200995 +109.1011 1.699326 +115.0539 0.606581 +117.0697 3.57907 +119.0855 12.736258 +121.1011 6.351867 +123.0803 0.498025 +125.0597 1.731625 +128.0619 2.86319 +129.0698 3.109342 +130.0775 0.494538 +131.0855 27.705275 +133.1011 5.962006 +135.0805 1.737214 +135.1168 1.465161 +141.0698 2.213339 +142.0779 4.536265 +143.0856 56.642688 +144.0935 3.070497 +145.1012 34.121525 +147.0801 0.350049 +147.1169 3.120282 +149.0963 1.926506 +151.0753 1.516307 +153.0693 0.38657 +154.0778 0.597057 +155.0855 11.94207 +156.0935 4.894877 +157.1012 27.897117 +158.109 8.769389 +159.1168 39.955508 +160.1248 0.404512 +161.0958 0.292809 +161.1326 1.172307 +163.0752 0.333107 +163.1115 0.977045 +165.0911 1.351285 +167.0854 1.578931 +168.0935 1.282204 +169.1011 30.843312 +170.1088 1.124951 +171.1168 30.882313 +173.1325 84.751855 +177.0908 0.669314 +177.1274 0.307902 +179.0856 1.307369 +181.1012 4.870903 +182.1086 2.022927 +183.1169 22.556477 +184.1248 1.806404 +185.0961 0.443895 +185.1326 6.199184 +187.1116 0.656229 +187.148 0.351083 +189.0908 0.384374 +191.1067 5.46653 +192.0934 0.366997 +193.1012 4.155382 +194.1093 1.039459 +195.1169 3.094212 +196.1247 1.272771 +197.1325 14.555251 +198.1405 1.388141 +199.148 100 +201.1637 14.738693 +203.1064 0.363551 +205.1014 0.457249 +205.1225 0.487133 +207.1169 7.068536 +208.1245 1.369719 +209.1326 0.57921 +210.1399 2.461014 +211.1118 3.547969 +211.1479 5.027625 +213.1637 0.497193 +215.1796 2.219906 +219.1171 1.422085 +220.1248 0.60654 +221.1324 2.153485 +223.1482 15.51951 +225.1637 51.793583 +229.1226 2.197013 +234.1405 2.34429 +239.1432 0.628058 +239.1795 5.854946 +243.1745 5.043487 +249.1637 7.68963 +267.1744 2.084509 +285.1851 1.863446 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +68.0495 0.677498 +70.0651 100 +115.0865 1.027257 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04525200000671248 +# MSLevel = MS2 +# IonizedPrecursorMass = 504.0853 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +83.0238 0.931887 +100.0393 0.157351 +139.0499 0.324665 +156.0767 7.188869 +157.0607 0.672599 +162.0548 1.77133 +167.0318 0.169893 +182.056 100 +226.0169 0.252209 +242.048 1.595482 +291.0104 0.530812 +306.0099 12.018972 +316.9898 0.251414 +504.085 0.159096 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02405999998700281 +# MSLevel = MS2 +# IonizedPrecursorMass = 926.5108 +# NumPeaks = 486 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +65.0385 6.185034 +67.0542 50.008862 +69.0334 11.490767 +69.0698 14.811712 +71.0127 5.577376 +71.0491 41.54104 +73.0284 2.309689 +74.0965 0.285922 +77.0384 5.228102 +79.0542 68.238429 +81.0335 41.045186 +81.0698 44.320311 +83.0491 13.595107 +83.0855 5.609372 +84.0443 1.943733 +85.0284 13.781414 +85.0648 7.805395 +87.0439 2.438788 +89.0233 2.843907 +91.0542 100 +93.0698 85.820312 +95.0127 9.748276 +95.0491 66.062052 +95.0854 35.052813 +97.0283 18.720007 +97.0647 12.441512 +97.1011 2.342254 +99.044 38.18334 +100.0474 1.154416 +101.0233 1.687962 +101.0597 3.379962 +103.0542 9.192557 +105.0698 96.913647 +106.0732 3.897211 +107.0491 33.368466 +107.0855 69.560647 +108.0888 2.330456 +109.0284 6.311372 +109.0647 16.656938 +109.1011 25.452471 +110.1045 0.407058 +111.044 14.600282 +111.0804 6.788605 +113.0233 3.25239 +113.0596 15.034283 +113.096 1.438904 +115.0389 2.759209 +115.0541 13.474683 +116.062 2.818238 +117.0698 64.1075 +118.0731 2.175779 +119.0491 11.307436 +119.0854 57.001286 +120.0888 1.917673 +121.0283 5.83509 +121.0647 27.683707 +121.1011 22.131983 +122.0681 1.207792 +122.1044 1.026382 +123.0439 48.669406 +123.0803 13.919865 +123.1167 6.84769 +125.0232 3.692953 +125.0596 5.597234 +125.096 7.090038 +127.039 4.440308 +127.0754 0.478133 +128.0619 14.484969 +129.0546 3.403737 +129.0698 65.617779 +130.0731 2.547338 +130.0778 5.220913 +131.0491 13.944761 +131.0855 58.24543 +132.057 0.563471 +132.0888 2.272131 +132.0934 1.026809 +133.0647 39.990838 +133.1011 25.565247 +134.0681 1.672614 +134.0726 0.40118 +134.1044 1.318997 +135.0439 10.277603 +135.0804 17.7372 +135.1168 20.438782 +136.0839 1.034483 +137.0597 14.900747 +137.096 5.765598 +139.0389 5.927808 +139.0753 9.090864 +139.1118 0.647849 +141.0546 7.091872 +141.0698 24.364281 +142.0731 0.715442 +142.0779 6.194205 +143.0856 45.703004 +144.0568 1.147095 +144.0936 2.236853 +145.0648 22.342104 +145.1012 35.703436 +146.0679 0.480855 +146.073 0.495322 +146.0812 0.435392 +146.1046 1.737775 +146.1095 0.40765 +147.044 13.167328 +147.0804 32.21458 +147.1168 10.512821 +148.084 1.320193 +148.1202 0.528999 +149.0231 1.952697 +149.0597 16.702088 +149.0961 6.076896 +149.1325 1.132904 +151.039 16.752917 +151.0753 19.454172 +151.1117 3.933055 +152.062 1.701891 +153.0546 4.290756 +153.0698 8.853044 +153.091 1.0382 +154.0778 6.297102 +155.0704 5.302135 +155.0855 37.14852 +156.0886 1.654921 +156.0941 4.140117 +157.0648 16.117869 +157.1012 25.238668 +158.0727 1.118234 +158.109 1.341857 +159.0441 3.947141 +159.0804 10.695087 +159.1168 14.704455 +161.0596 8.945678 +161.0961 8.310344 +161.1325 12.881884 +162.1357 1.163105 +163.039 2.997886 +163.0753 12.187851 +163.1116 3.832103 +165.0547 7.40723 +165.0698 10.37889 +165.0909 8.896557 +166.0779 6.516867 +167.0704 15.06097 +167.0855 27.30253 +168.0572 0.276028 +168.087 0.267495 +168.0939 4.021767 +169.0648 4.499768 +169.0862 2.704319 +169.1011 30.615909 +171.0439 1.235208 +171.0804 16.784746 +171.1167 17.863318 +173.0597 10.432803 +173.0961 14.762146 +173.1325 6.81449 +174.1 1.138314 +175.039 4.760322 +175.0753 16.635651 +175.1115 2.050514 +175.1481 1.539572 +176.0787 0.586547 +177.0547 4.328544 +177.0909 3.416265 +177.1275 1.22157 +178.0777 3.504614 +179.0703 4.758178 +179.0855 19.002754 +180.0938 3.814943 +181.0494 1.623374 +181.0649 3.581468 +181.0862 1.684998 +181.1012 27.745136 +182.0727 1.811828 +182.1091 2.845054 +183.0806 11.598207 +183.1169 20.230419 +184.089 0.515088 +184.1254 0.69375 +185.0597 4.605981 +185.0817 1.842328 +185.0962 8.356869 +185.1326 7.753632 +186.1356 0.347729 +187.0753 6.657701 +187.1117 6.688195 +187.1481 3.262544 +189.0548 2.949824 +189.0911 10.623841 +190.0776 0.709221 +190.0946 0.530327 +191.0704 9.486092 +191.0853 7.127466 +191.1066 7.337738 +192.0938 3.317951 +193.0864 9.481209 +193.1012 16.390826 +194.0725 1.127664 +194.0898 0.542804 +194.1096 2.777441 +195.0805 8.737196 +195.1169 17.315209 +196.088 1.651268 +196.125 1.292455 +197.0596 2.800944 +197.0961 14.75383 +197.1325 10.061981 +198.0995 0.497111 +199.0753 10.545023 +199.1116 5.72818 +199.1481 4.775565 +200.1515 0.294598 +201.0545 3.559997 +201.0909 7.789911 +201.1276 1.411787 +201.1639 1.773759 +202.0776 1.417139 +203.0703 4.172947 +203.0853 4.494419 +203.1061 2.416676 +204.0939 2.895968 +205.1012 12.192933 +205.1221 0.623965 +206.1097 2.591427 +207.0659 2.215752 +207.0808 4.482389 +207.1019 4.510716 +207.1168 15.422521 +208.0886 0.561329 +208.1243 1.663611 +209.06 1.209902 +209.081 4.215024 +209.0961 9.92829 +209.1173 1.62683 +209.1325 8.36763 +210.14 1.145138 +211.0754 4.535121 +211.0967 2.608651 +211.1117 5.10994 +211.148 4.785409 +212.1562 0.574222 +213.0911 4.953577 +213.1275 2.645734 +213.1638 2.389238 +214.172 0.310429 +215.0703 2.811022 +215.0853 2.6974 +215.1068 7.886405 +216.0937 2.80773 +217.086 6.246148 +217.1012 7.615961 +217.1228 1.148121 +218.0896 0.425334 +218.1094 3.561959 +219.0654 2.43066 +219.0804 3.122352 +219.1017 4.748763 +219.117 12.673104 +220.0884 1.603427 +220.1248 2.676295 +221.0961 7.661323 +221.1325 11.173126 +222.1392 1.548026 +223.0753 3.989234 +223.1117 7.097901 +223.1482 5.536228 +225.091 8.602663 +225.1125 1.060905 +225.1275 4.008695 +225.1635 3.635232 +227.0699 2.146572 +227.1066 3.625215 +227.143 1.237363 +227.18 0.467437 +228.0931 0.657298 +229.0867 2.000096 +229.1002 3.906324 +229.1221 0.596521 +230.1091 2.558658 +231.0805 1.494916 +231.102 1.705309 +231.117 7.896378 +232.0885 0.535976 +232.1238 1.289442 +233.0808 0.562836 +233.0964 4.54065 +233.1174 6.654179 +233.1324 7.910517 +234.1037 1.477741 +235.0757 1.598301 +235.0968 2.137203 +235.1118 6.587781 +235.1325 0.64075 +235.1482 5.440995 +237.0911 3.924219 +237.1126 1.387128 +237.1275 4.598216 +237.1638 3.602847 +239.0709 0.649117 +239.0852 0.394664 +239.1066 6.327852 +239.1431 1.539015 +239.18 1.502475 +240.1115 0.365729 +241.0863 2.9629 +241.1011 2.578653 +241.1223 2.144753 +241.1592 0.439018 +242.1091 1.90383 +243.102 5.967894 +243.117 5.577513 +243.1381 0.429848 +244.1063 0.315731 +244.1248 2.326947 +245.0962 2.254991 +245.1187 0.615046 +245.1323 7.577952 +246.1038 1.394296 +247.0973 0.780654 +247.1121 4.892607 +247.1479 4.194602 +248.1195 0.59252 +248.1556 1.30894 +249.091 3.50462 +249.1272 3.577369 +249.164 3.363533 +250.1356 0.29809 +251.1068 4.167186 +251.1282 0.385518 +251.1432 2.423267 +251.1796 1.93059 +253.0864 2.307735 +253.1024 1.273513 +253.122 2.715011 +253.159 1.113242 +254.1087 0.440994 +255.1017 1.600936 +255.1167 3.411456 +255.1382 0.93927 +256.1255 1.904367 +257.0808 0.475799 +257.096 1.48214 +257.1174 2.178122 +257.1326 5.195581 +258.1031 0.878407 +258.1391 1.527407 +259.0968 1.16641 +259.1121 3.505066 +259.1485 3.182357 +260.1191 1.611665 +260.1552 0.578399 +261.0912 1.381388 +261.1125 5.74603 +261.1272 4.140484 +261.1635 2.47575 +262.1153 0.386534 +263.1066 3.486527 +263.1427 2.078993 +263.1793 1.335215 +264.1133 0.347879 +265.0866 0.898377 +265.1004 0.332774 +265.1229 2.577101 +265.1581 0.383489 +265.1957 0.400387 +266.109 0.305155 +267.1018 2.981169 +267.1168 1.890461 +267.1386 0.999545 +268.1245 1.296845 +269.0968 0.418677 +269.1172 1.622626 +269.1327 3.57937 +269.1535 0.286312 +270.1043 0.450428 +270.1405 1.428387 +271.0967 1.783157 +271.112 1.724446 +271.1339 0.637793 +271.1477 4.323847 +272.1189 0.61198 +273.0916 0.456388 +273.1271 2.881842 +273.1632 2.435891 +274.1347 0.534403 +275.1057 2.268375 +275.1426 2.536431 +275.1798 1.696531 +277.1219 2.913863 +277.1591 1.187409 +277.1956 1.025895 +279.1017 1.041796 +279.1224 4.098057 +279.1386 2.25993 +280.1251 0.9941 +281.1174 1.028473 +281.1326 2.290473 +281.154 0.395825 +282.1406 0.997841 +283.113 0.969113 +283.1326 1.150956 +283.1486 3.315832 +284.12 0.332477 +285.1123 1.835296 +285.1277 2.939604 +285.1641 2.083031 +287.1069 0.576941 +287.1286 0.436952 +287.1433 1.394603 +287.1795 1.465298 +289.1081 0.775408 +289.1225 1.86301 +289.1591 1.713225 +289.1953 0.474328 +291.1021 0.4205 +291.1377 1.878793 +291.1744 0.374483 +291.211 0.341363 +293.117 0.888185 +293.133 1.154319 +293.1543 0.488556 +294.1407 0.414202 +295.0962 0.432434 +295.1119 0.365199 +295.1333 1.001595 +295.1491 1.472748 +295.1691 0.325766 +297.1342 2.255362 +297.1632 2.446345 +298.1353 0.432384 +299.1438 1.918284 +299.1793 0.538431 +301.1225 1.718419 +301.1592 1.35258 +301.1951 0.464072 +302.1635 0.353948 +303.1225 0.518029 +303.1375 1.970006 +303.1741 1.14183 +305.1175 0.38079 +305.1544 1.550675 +305.1895 0.396138 +307.1336 1.07904 +307.1492 0.513606 +307.169 0.515341 +309.1283 0.414641 +309.1483 0.941326 +309.1646 0.542702 +311.1437 1.207159 +313.1069 0.590605 +313.1233 0.34531 +313.142 0.279157 +313.1591 1.331074 +313.1949 0.655578 +315.1383 1.247822 +315.1749 0.600611 +316.1451 0.342861 +317.1536 0.634274 +319.1326 0.49904 +319.1689 0.550447 +321.1481 0.533019 +321.1651 0.417825 +323.1799 0.397292 +325.1223 0.298287 +325.16 0.654117 +325.1966 0.413083 +327.139 0.405566 +327.2104 0.33579 +329.155 0.564045 +329.1915 0.442771 +331.1178 1.205566 +331.1696 1.079485 +333.1859 0.546453 +335.163 0.357178 +339.1587 0.410112 +339.2112 0.403497 +343.1325 0.462975 +343.2057 0.331997 +345.1866 0.408125 +347.1636 0.343175 +349.1279 1.1648 +369.2225 0.378876 +373.1811 0.300353 +475.2851 0.296446 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012500000025283953 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.1329 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +168.0674 0.223054 +183.0906 0.846784 +264.0804 100 +290.0597 21.588153 +349.1332 24.172327 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02393999989180884 +# MSLevel = MS2 +# IonizedPrecursorMass = 924.4962 +# NumPeaks = 168 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +65.0396 0.872027 +67.0189 1.205818 +67.0553 1.277827 +69.0346 22.436445 +70.0298 0.811279 +71.0138 13.806328 +72.0091 0.657415 +72.9931 0.761146 +73.0295 4.06987 +74.0248 0.166015 +81.0346 0.924647 +83.0502 12.843018 +85.0295 11.342862 +86.0247 6.009201 +87.0088 2.971483 +87.0452 0.696604 +88.0404 34.539242 +93.0346 9.446842 +95.0139 0.166169 +95.0503 2.090861 +96.0454 0.105847 +97.0295 2.038007 +97.0658 0.135408 +99.0451 0.68009 +100.0404 1.186192 +102.056 0.149791 +105.0346 0.871147 +105.071 0.306488 +107.0502 0.730639 +107.0867 0.783258 +109.0294 0.391599 +109.0659 0.946768 +110.0374 0.473223 +111.0452 100 +112.0485 0.843303 +113.0608 0.660851 +115.0401 40.212789 +118.051 0.311181 +119.0503 0.452968 +119.0867 0.116316 +121.0297 0.162214 +121.0659 1.300614 +122.0611 0.161558 +123.0452 27.889715 +124.0484 0.166772 +125.0608 1.428654 +127.04 1.008605 +129.071 2.191497 +131.0502 2.287619 +131.0713 0.370103 +133.0659 0.452328 +133.1022 0.175845 +135.0452 0.29602 +135.0815 1.125842 +137.0607 9.184836 +138.0562 0.801959 +139.0399 0.372545 +139.0764 4.002959 +141.0557 9.878492 +143.0502 0.120761 +144.0666 0.482071 +145.0505 0.578288 +145.0659 1.624982 +145.1022 0.166483 +147.0816 5.963051 +148.0529 0.162508 +149.0607 14.396168 +150.0688 1.078264 +151.0763 0.394891 +153.0921 0.413895 +155.0715 0.961358 +155.1075 0.789122 +157.0868 0.439805 +159.0664 0.180845 +159.0814 0.168614 +159.1177 0.127965 +161.0609 0.148376 +161.0971 0.119611 +162.0772 4.303469 +163.0765 11.09369 +165.092 16.934257 +167.0712 9.331732 +171.0815 0.180343 +171.1179 0.378989 +173.0607 0.649072 +173.097 4.546725 +175.0762 0.360283 +181.087 2.562729 +183.1026 6.781795 +185.0818 0.162581 +185.1333 0.526055 +187.0762 0.105052 +187.1128 0.351414 +189.092 1.675713 +191.0714 2.407222 +197.1336 0.143395 +199.0973 0.290137 +199.1127 1.721784 +205.1235 0.408113 +207.1026 2.048406 +209.0819 4.223777 +213.1284 0.645287 +215.1077 0.450627 +223.1344 0.297407 +225.1137 0.482327 +225.1647 0.352524 +227.0924 43.109057 +228.0958 0.697954 +233.118 1.188316 +238.1363 0.16184 +239.1441 2.466023 +239.1805 0.550871 +245.1029 8.002639 +248.1052 0.385969 +249.1133 0.594946 +249.1496 0.292667 +257.1909 0.592631 +263.1135 1.13613 +265.1962 0.431499 +267.1236 1.730319 +267.1754 6.795627 +275.129 0.315262 +279.2121 0.153728 +285.1343 0.482364 +285.1854 0.645437 +291.1756 0.175825 +291.2122 0.649643 +293.1393 2.45591 +293.1908 4.098969 +307.2069 0.817762 +311.1499 0.766807 +329.1605 0.142834 +333.2223 5.199445 +338.2125 4.55051 +351.2327 1.60134 +369.2428 1.671158 +377.2483 0.305912 +387.2539 1.929564 +395.2591 1.779576 +404.2584 0.736976 +409.276 0.141109 +413.2481 1.614707 +422.2698 0.411193 +435.29 1.636895 +437.2695 2.006486 +440.2809 0.664444 +453.301 0.816897 +455.2802 0.770888 +458.2913 0.120836 +463.2851 2.301258 +477.3009 0.596432 +489.3019 0.466477 +496.3064 0.309105 +503.3173 1.017404 +514.3191 0.202572 +515.319 0.383732 +521.3257 0.513378 +529.3336 0.482297 +547.3454 0.100504 +557.3269 0.179556 +575.3379 0.661753 +592.3489 0.771226 +601.3549 0.45219 +619.3657 0.31195 +627.3713 0.292614 +645.3786 0.954215 +663.3895 0.371787 +838.4608 0.138893 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +68.0496 0.299234 +70.0651 100 +115.0866 3.536292 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006347999999434251 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0686 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +106.0172 0.23239 +116.038 1.005044 +120.9991 0.245294 +132.0329 1.023941 +149.0179 0.755223 +162.9972 0.562677 +164.005 100 +165.0131 0.13744 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04165199999306424 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0832 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +50.0151 5.034051 +51.0229 5.636336 +52.0182 0.770283 +52.0307 1.588868 +53.0022 3.858065 +53.0386 13.803914 +53.9974 0.274482 +54.0338 1.91385 +54.0463 0.187781 +55.0179 1.121366 +55.0416 0.30242 +55.0543 0.226407 +56.0495 0.609884 +57.0135 0.48431 +57.9872 0.624636 +58.9949 0.128208 +62.0151 0.220889 +63.0229 5.485296 +64.0182 0.455392 +64.0307 1.540375 +65.0386 84.055481 +66.0338 0.897401 +66.0464 13.935469 +67.0416 8.94115 +67.0542 9.174473 +67.9892 0.468893 +68.0131 0.477149 +68.0494 2.13881 +68.9793 3.238043 +69.0135 0.229607 +69.9871 10.202411 +70.0287 0.754227 +70.0651 1.078372 +70.9949 0.996056 +71.9901 0.6059 +72.0027 0.535584 +75.0229 0.828202 +76.0182 0.140602 +77.0385 7.387616 +78.0338 11.332364 +78.0463 0.795673 +79.0416 10.084171 +79.0542 36.055077 +80.0494 32.040937 +81.0335 0.803312 +81.0573 0.495966 +81.0698 0.801079 +81.9872 0.77022 +82.995 1.460757 +83.9903 0.151446 +84.0026 0.135322 +89.0385 0.974379 +90.0339 1.48491 +91.0416 7.32351 +91.0543 1.208915 +92.0495 44.472602 +93.0573 13.709458 +94.0288 0.673123 +94.0652 5.95461 +94.995 8.096148 +95.0366 2.13541 +95.0491 21.662753 +95.9902 1.189942 +96.0028 16.793241 +96.0444 19.66142 +97.0107 6.983157 +98.006 0.217516 +99.0137 0.707715 +100.0214 0.26043 +102.0337 0.141763 +104.0496 1.016348 +105.0447 10.140883 +106.0651 100 +107.0729 19.662628 +108.0807 28.024581 +109.0523 0.149376 +110.0059 3.548432 +110.06 9.645605 +111.0011 0.541186 +111.0315 1.299811 +112.0393 0.579354 +117.0447 0.119244 +117.0574 0.263295 +118.0524 2.032278 +118.0651 0.188003 +119.0604 9.070822 +120.0444 3.079978 +122.0058 5.944884 +122.06 1.937728 +123.0137 12.020755 +124.0215 0.987861 +125.0471 0.53311 +127.0265 0.511012 +127.9926 1.299299 +134.006 1.396728 +136.0214 0.717089 +136.0556 0.180289 +136.0756 0.802444 +150.0007 0.751511 +151.0086 4.886378 +152.0164 1.84458 +168.0685 0.140247 +179.0605 0.185579 +181.0756 0.265221 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043080000011741504 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0047 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +65.0034 0.18822 +65.9986 0.904102 +102.035 100 +116.0143 8.440764 +126.0116 0.266433 +143.0252 0.188986 +144.0094 1.252757 +145.0408 0.322735 +151.0068 5.694021 +151.9909 24.344025 +154.0062 0.193764 +160.9914 0.315074 +173.0355 1.56994 +176.9859 0.32246 +179.0018 16.257431 +179.9859 4.633268 +191.0619 1.032911 +192.0455 0.893381 +200.0272 2.726432 +206.9969 0.175329 +218.0485 1.565684 +219.0564 3.183922 +227.0383 4.192945 +228.0223 6.600824 +246.0438 0.410509 +247.0516 1.246256 +253.0173 3.124829 +254.0256 0.767462 +255.0334 3.80918 +266.0254 0.989075 +283.028 2.060853 + +# SampleName = Lovastatin +# InChI = InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = PCZOHLXUXFIOCF-BXMDZJJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04974800003765267 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2636 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +79.0542 3.988326 +81.0698 2.561792 +83.0492 2.329957 +85.0648 0.259381 +89.0232 0.311335 +93.0699 0.258087 +95.0854 0.423529 +97.0647 1.465751 +99.0804 0.30346 +105.0698 0.772948 +107.0491 3.001498 +107.0856 3.807995 +111.0804 0.415491 +119.0854 0.725915 +121.1011 0.409149 +125.0596 5.269801 +127.0753 0.765357 +128.0616 0.168067 +131.0856 2.47895 +133.101 0.753005 +135.1166 0.302106 +143.0703 11.965171 +143.0855 1.486165 +145.1012 3.806207 +147.1167 0.340273 +151.0753 0.195999 +157.1012 2.820896 +159.1168 6.076622 +161.1323 0.387551 +165.0909 0.189557 +169.1011 2.346417 +171.1168 3.572204 +173.1324 39.1379 +179.0849 0.264579 +181.1009 0.364578 +183.1169 0.763588 +185.1326 1.084403 +187.1118 0.240735 +189.0909 0.733494 +191.1066 2.871693 +193.1013 0.16874 +193.1223 0.37814 +197.1322 1.1909 +199.1481 100 +201.1637 20.486345 +203.1065 0.840868 +205.1223 1.42771 +207.1175 0.194036 +209.1173 2.865372 +211.1116 0.261202 +211.1478 0.316667 +213.164 0.226797 +215.1793 1.844228 +223.1482 7.517356 +225.1637 47.439776 +229.1223 1.860192 +239.1794 11.931491 +243.1744 64.925983 +249.1639 16.436222 +257.1539 0.34354 +267.1744 41.205797 +285.185 98.155997 +303.1955 31.111877 +321.2058 1.39386 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0192 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +93.0572 0.769829 +128.026 2.686974 +130.04 0.145723 +138.0105 4.845328 +153.0214 0.601703 +156.0211 0.488964 +163.0057 4.117011 +166.0054 1.128159 +177.0567 0.136797 +181.0161 0.215119 +194.0839 0.70486 +205.076 0.38897 +213.0345 0.134814 +214.042 0.31029 +229.0528 34.461359 +239.0371 0.877936 +241.0289 0.548232 +248.003 0.161533 +250.0186 0.498556 +257.0475 0.628321 +263.014 0.339724 +265.0295 3.349859 +275.0137 100 +275.9977 0.361324 +285.043 0.162012 +291.0087 0.851862 +292.0164 0.511016 +303.0086 8.708354 +321.0199 0.221579 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006347999999434251 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0686 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +149.0178 2.395376 +164.005 100 +165.0128 0.407039 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0192 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +51.023 0.143521 +65.0386 0.557846 +66.0464 2.009489 +74.015 0.25479 +75.0228 3.448261 +76.0181 0.819722 +77.0385 0.718032 +78.0338 0.696227 +86.9996 0.626551 +90.0338 1.529762 +92.0494 1.537666 +93.0572 24.778361 +95.0491 1.508394 +98.9996 1.125742 +100.0181 3.003994 +102.0337 4.740243 +105.0448 0.628277 +110.9995 0.943206 +111.044 0.14707 +117.0447 1.289244 +118.0524 6.503224 +120.0443 8.877796 +126.0105 3.186215 +128.026 5.013887 +129.0101 6.569168 +130.04 25.049341 +135.9948 2.618099 +138.0104 48.243582 +139.0057 14.023964 +145.0508 0.860355 +151.0057 1.926316 +152.0135 0.752486 +153.0213 3.129997 +154.0054 2.749423 +155.0351 0.656776 +156.0211 0.194248 +163.0057 58.349754 +164.0009 21.843917 +166.0052 1.185408 +166.0651 3.785093 +167.0728 4.299599 +168.0682 1.748733 +176.0493 0.248995 +177.0572 15.242921 +178.065 1.812274 +179.0007 1.309141 +181.0162 4.845858 +183.0553 0.521399 +186.0232 2.673588 +192.0685 1.334357 +193.0761 13.891622 +194.0838 100 +195.0917 0.58997 +203.0601 1.285021 +204.0683 4.539866 +205.0761 15.788388 +206.0599 1.354859 +212.0263 1.126741 +213.0339 3.478889 +214.0416 1.087622 +221.0708 1.35938 +228.045 3.473821 +229.0527 67.104093 +230.037 0.866251 +239.037 35.622558 +240.0448 1.493363 +241.0288 0.529892 +248.0026 2.052066 +255.0324 0.93847 +257.0476 1.181115 +263.0137 6.345522 +272.9977 1.55661 +275.0137 39.055887 +291.0087 1.963513 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02405999998700281 +# MSLevel = MS2 +# IonizedPrecursorMass = 926.5108 +# NumPeaks = 478 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +67.0542 0.917729 +69.0332 0.22637 +69.0698 0.651276 +71.0124 0.191304 +71.049 1.996332 +79.0541 1.139437 +81.0334 1.548113 +81.0697 1.438634 +83.049 0.329353 +83.0855 0.21395 +85.0284 0.287763 +85.0647 0.751512 +91.054 1.725562 +93.0698 2.929681 +95.0126 0.243679 +95.049 1.530114 +95.0855 2.338798 +97.0282 0.363172 +97.0646 0.906572 +97.101 1.119556 +99.0439 0.914733 +105.0699 2.287109 +107.049 0.333796 +107.0855 5.064086 +109.0647 0.663603 +109.1011 8.244574 +110.1046 0.236469 +111.0439 0.257631 +111.0803 1.781419 +113.023 0.195909 +113.0595 0.862659 +113.096 3.162084 +117.0697 2.357785 +119.0854 3.591574 +121.0647 0.995597 +121.1011 4.817783 +123.0439 0.991242 +123.0802 1.735526 +123.1167 3.786824 +125.0594 0.639001 +125.096 10.970399 +127.0752 0.277169 +129.0544 0.750754 +129.0697 1.384212 +131.0855 3.258565 +133.0645 1.089512 +133.1012 3.162031 +135.0803 1.554526 +135.1167 7.817132 +136.12 0.18855 +137.0596 0.317203 +137.0959 1.020677 +137.1324 0.64336 +139.0387 0.811426 +139.0753 1.412597 +139.1115 1.300936 +141.0545 1.31551 +141.0696 0.585181 +141.0907 0.297639 +143.0855 1.47557 +145.0647 0.618715 +145.1012 3.228764 +146.0815 0.177406 +147.0441 0.223051 +147.0805 0.712736 +147.1168 2.922307 +148.1199 0.222373 +149.0596 0.244094 +149.0961 1.069753 +149.1325 1.131574 +151.0754 1.606689 +151.1117 10.453763 +152.1148 0.299442 +153.0908 1.336525 +153.1272 0.287191 +155.0701 1.416938 +155.0855 1.543715 +157.0648 0.230336 +157.0859 0.335799 +157.1011 2.095585 +159.065 0.746768 +159.0802 0.618736 +159.1168 3.478757 +161.1324 7.383502 +162.1358 0.196206 +163.0753 1.678491 +163.1115 0.756429 +163.1482 0.582041 +165.0547 0.197993 +165.0912 1.156273 +165.1271 0.190273 +167.0702 3.28943 +167.0852 0.781744 +169.0858 1.446459 +169.1011 1.849945 +171.0797 0.24343 +171.1166 2.531739 +173.0959 0.977003 +173.1325 3.752127 +175.0754 1.334518 +175.1115 0.361755 +175.1481 2.825506 +177.0907 0.743009 +177.1273 0.959693 +177.1633 0.141969 +179.0705 1.659084 +179.085 0.437446 +179.1431 1.951247 +181.0857 3.740535 +181.1011 1.150728 +183.0799 0.230693 +183.1015 0.286389 +183.1167 1.704581 +184.1212 0.183732 +185.0594 0.175734 +185.0808 1.059756 +185.0959 0.593702 +185.1325 3.350328 +187.0758 0.59205 +187.111 0.297499 +187.1481 2.594984 +189.0908 1.332629 +189.1273 0.279456 +189.1635 1.04854 +191.0701 0.632363 +191.1066 1.412938 +193.0861 2.020871 +193.1008 0.257891 +195.0654 0.309062 +195.1016 0.797262 +195.1168 1.710833 +197.0807 4.629443 +197.0954 0.398396 +197.1326 2.226191 +199.075 0.539184 +199.0965 4.858059 +199.1109 1.073877 +199.148 4.236581 +201.0907 1.369972 +201.1272 0.609976 +201.1637 3.371174 +203.1064 0.317094 +203.1429 0.887435 +203.1795 0.82301 +205.0861 0.756739 +205.1012 0.190518 +207.0643 0.197728 +207.0799 0.146446 +207.1017 2.485939 +207.1169 1.133843 +209.0809 1.572926 +209.0959 0.242415 +209.117 0.272416 +209.1325 1.419989 +211.0752 0.19254 +211.0964 2.017632 +211.112 0.259077 +211.148 2.126675 +213.0912 0.62189 +213.1273 0.963806 +213.1638 4.346834 +215.0916 2.982777 +215.1068 1.282908 +215.1431 0.68639 +215.1794 2.281589 +217.0864 1.259598 +217.1221 0.298719 +217.1585 2.108243 +219.1014 1.108374 +219.1172 0.744245 +221.0798 0.135917 +221.0963 0.20878 +221.1326 1.308954 +223.0964 0.209442 +223.1116 0.744491 +223.1485 1.385111 +224.1513 0.166562 +225.0908 0.334104 +225.1121 5.815962 +225.1267 0.614238 +225.1638 2.741595 +226.1155 0.3632 +227.1065 0.551908 +227.1279 0.839428 +227.1794 2.81563 +229.1071 3.809859 +229.1227 0.258695 +229.1584 0.672286 +229.1949 0.419894 +231.1012 0.939762 +231.1743 2.282521 +233.1172 1.473715 +233.1321 0.83825 +235.0965 1.624369 +235.1334 0.15827 +235.1476 1.168198 +237.1119 1.029066 +237.1276 0.724281 +237.1637 1.94372 +239.1065 0.191822 +239.1434 0.26887 +239.1794 2.817864 +241.0861 0.192606 +241.1221 0.730422 +241.1587 0.726417 +241.1952 2.321267 +243.1016 1.26525 +243.1745 1.306299 +245.1175 0.734836 +245.1325 0.251519 +247.0968 0.293753 +247.1479 0.724256 +249.0914 0.190306 +249.1124 0.850491 +249.1273 0.66789 +249.1638 1.228665 +251.1069 0.288794 +251.1278 2.537739 +251.1795 2.006831 +253.1069 3.507371 +253.1219 0.69155 +253.1587 0.224914 +253.195 1.658168 +255.1019 0.333633 +255.1226 2.086252 +255.1741 0.805287 +257.117 0.698749 +257.1539 0.162354 +257.1899 1.399279 +259.0971 0.160286 +259.1328 0.412432 +259.1478 0.207982 +261.1121 2.463858 +261.1636 0.806317 +263.1067 0.18774 +263.1279 0.786135 +263.1421 0.321481 +263.1789 1.286847 +265.1222 0.618347 +265.1585 0.606351 +265.1954 1.91713 +267.1014 0.734665 +267.1229 1.616952 +267.1381 0.934325 +267.1744 0.929516 +267.2107 1.853688 +269.1167 0.746464 +269.1385 9.419503 +269.1902 2.099597 +271.1331 0.626939 +271.1478 0.201849 +273.1484 0.499464 +273.1629 0.435615 +275.128 1.255213 +275.1422 0.390423 +275.1793 0.664232 +277.1071 0.796061 +277.1222 0.587433 +277.1585 0.228241 +277.195 0.603294 +279.1228 17.535694 +279.1381 0.996527 +280.1257 1.172135 +281.117 0.505815 +281.1539 0.917355 +281.1904 0.758935 +283.1325 0.673636 +283.1694 0.298471 +283.2057 1.653886 +285.112 1.691699 +285.1485 0.261262 +285.1634 0.264483 +286.1153 0.246604 +287.1282 0.775102 +289.1072 0.302513 +289.1438 0.787785 +289.1585 0.306256 +289.1953 0.786521 +291.1383 0.632529 +291.1745 0.320862 +291.2105 2.020493 +293.1176 0.286358 +293.1379 0.52791 +293.1538 0.784513 +293.1897 0.323485 +293.2264 1.092666 +295.1174 1.017683 +295.1332 0.642144 +295.1695 0.184274 +295.206 0.342356 +297.1333 77.381221 +298.1367 4.432489 +299.1285 0.247564 +299.1791 0.291951 +301.1068 0.562712 +301.1428 0.57245 +301.1602 0.62564 +303.1226 5.553605 +303.1374 0.497152 +303.1745 0.348979 +305.1378 0.749388 +305.1536 0.883476 +305.1908 0.311295 +305.2261 0.292771 +307.1334 0.286339 +307.1691 0.591177 +307.2054 0.573209 +309.1487 0.940378 +309.1849 0.643222 +309.2213 1.72691 +311.1269 0.263307 +311.1646 0.641093 +311.2002 0.215309 +311.2372 0.707839 +313.1439 0.647218 +313.1962 0.290148 +315.1438 26.541546 +317.1375 0.719878 +317.1906 0.297157 +317.2262 1.470659 +319.1171 2.582853 +319.1329 0.271097 +319.1697 0.708216 +319.2418 0.273672 +321.1332 26.99325 +323.128 0.202373 +323.1645 0.514001 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+377.2474 10.291353 +379.1544 0.257227 +379.19 0.686354 +379.2623 1.145457 +381.1689 0.763553 +385.2544 0.214899 +387.1959 0.676673 +387.232 2.042536 +389.247 0.221323 +391.154 0.245637 +391.1919 0.272934 +393.2074 0.261255 +393.2414 0.644899 +395.2578 6.990853 +397.1639 1.132803 +397.2187 0.18408 +397.2538 0.230192 +399.2317 0.596196 +399.2678 0.323971 +401.2138 0.203968 +401.2482 1.222663 +403.2258 0.261429 +403.2631 0.968146 +405.1681 0.502608 +405.2421 4.394942 +413.2108 0.182067 +413.2464 0.533489 +415.2255 0.332315 +423.1789 0.64041 +425.2478 0.782658 +427.2632 0.905417 +429.1894 2.98426 +429.2789 0.186288 +431.2212 0.281169 +431.258 0.587258 +433.1859 3.957308 +439.2627 0.362972 +441.2422 0.950501 +443.2567 1.805618 +445.1849 3.287079 +445.2734 2.137171 +453.2767 0.203183 +455.2565 0.260879 +455.2931 0.596061 +459.2535 1.22141 +463.2839 3.946528 +471.2536 0.260019 +475.2116 0.711321 +475.2838 1.721164 +477.2291 0.277744 +477.2632 1.254674 +481.2731 0.826917 +483.2535 0.179935 +483.2883 0.768181 +485.2678 0.567388 +493.2208 1.337929 +499.2857 1.712653 +501.2996 1.958684 +507.2872 2.132208 +509.3039 0.342806 +515.2437 0.896374 +517.2938 1.263414 +525.2994 2.487223 +527.3166 1.012446 +535.2812 1.542306 +537.2995 0.26728 +543.3106 3.367005 +553.295 3.684044 +555.3125 0.248257 +571.3057 6.232957 +581.2867 1.981376 +589.3154 6.507792 +593.3232 2.058577 +599.2995 3.431355 +601.3294 2.305845 +607.3264 5.793789 +609.358 3.111354 +611.335 5.543095 +611.3754 2.380805 +617.3107 4.7184 +619.3415 5.820777 +627.3671 3.319236 +629.3853 4.357632 +637.3522 16.432856 +647.3559 6.876594 +655.3629 43.890487 +673.3732 90.377385 +674.3764 17.571346 +691.3838 100 +692.3873 18.513687 +709.3944 59.559292 +710.3975 11.334089 +727.4051 56.6698 +728.4087 12.064498 +745.4155 14.091754 +890.4901 3.557108 +908.5004 18.206233 +909.5051 4.347483 + +# SampleName = Lovastatin +# InChI = InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = PCZOHLXUXFIOCF-BXMDZJJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04974800003765267 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2636 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +57.0699 0.83203 +65.0385 1.212638 +67.0542 8.248417 +68.9971 1.668933 +69.0335 0.677274 +69.0698 5.806407 +71.0127 3.318302 +71.0491 1.143212 +77.0384 1.138636 +79.0542 34.139246 +81.0698 33.10765 +83.0491 11.420489 +83.0854 0.675698 +85.0648 4.152827 +89.0233 1.148995 +91.0541 10.316127 +93.0698 16.332438 +95.0492 2.64609 +95.0855 7.773433 +97.0647 7.800952 +103.0541 1.107923 +105.0699 36.846002 +107.0855 22.036794 +109.0647 2.403842 +109.1012 1.517288 +115.0539 2.077986 +116.0617 0.394843 +117.0698 8.971198 +119.0855 20.926987 +121.0646 1.15874 +121.1011 8.080564 +123.0802 0.339746 +125.0596 1.395495 +128.0619 7.077742 +129.0698 9.749406 +130.0778 2.744857 +131.0855 46.878144 +133.065 1.004748 +133.1011 6.298098 +135.0805 1.152832 +135.1169 1.147641 +141.0698 5.714027 +142.0778 12.719881 +143.0856 100 +144.0934 7.969427 +145.1011 49.704021 +147.0806 1.204146 +147.1168 3.211894 +149.0961 1.281255 +151.0752 0.70044 +153.0697 1.501225 +154.0773 2.085806 +155.0855 23.304811 +156.0934 13.830796 +157.1012 38.903988 +158.109 19.549177 +159.1168 43.311686 +160.1245 1.183302 +161.0959 0.439054 +161.1325 0.39626 +163.0752 0.474922 +163.1115 1.210525 +165.0696 0.655539 +165.0911 0.328211 +166.0779 0.655795 +167.0857 2.391358 +168.0933 4.024591 +169.1011 40.509858 +170.109 1.808753 +171.1167 34.374767 +173.1324 62.164646 +177.091 0.341469 +178.0778 0.539867 +179.0854 1.556672 +181.1011 8.201982 +182.109 2.689126 +183.1169 30.243313 +184.1251 2.398553 +185.1325 4.437616 +187.1114 1.441103 +187.1482 0.478846 +191.1067 2.001258 +192.0935 2.938351 +193.1011 5.684429 +194.1093 1.501739 +195.1169 4.992449 +196.1248 3.43821 +197.1324 16.076629 +198.1404 0.637786 +199.1481 64.339874 +201.1637 7.029554 +205.1012 2.088099 +206.1089 0.531832 +207.117 7.236268 +208.1247 1.792098 +209.1326 0.716003 +210.1401 3.756815 +211.1117 2.482475 +211.148 4.788319 +215.1797 0.388731 +219.1167 1.927737 +220.1244 0.576621 +221.1321 2.001249 +223.1481 8.106855 +225.1636 33.400067 +229.1225 0.334731 +234.1406 2.537209 +239.1428 0.78696 +239.1796 2.312467 +243.1746 1.325582 +249.1638 2.355255 + +# SampleName = Rufinamide +# InChI = InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17) +# InChIKey = POGQSBRIGCQNEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006684000027235015 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0739 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001100000000100000000000010000100001011110010001000010111100100000010011100001011110111000110010011100101000101101011110011111000000000000000000000000000 +68.0131 0.238557 +101.0197 0.126951 +127.0354 100 +136.0556 0.426803 +141.0511 1.258839 +142.0464 1.025694 +144.062 4.33159 +148.0558 1.246621 +156.062 0.981071 +163.0667 0.821492 +166.0464 3.048254 +167.0542 4.88846 +168.062 5.932092 +183.073 2.155712 +191.0616 0.807206 +194.0412 0.61544 +211.0679 3.804249 +222.0475 4.524872 +239.0741 19.812873 + +# SampleName = Simvastatin +# InChI = InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = RYMZZMVNJRMUDD-HGQWONQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.160000119351025E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 419.2792 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000010100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +69.0696 0.196761 +71.0854 0.693678 +79.0541 3.84776 +81.0697 2.09083 +83.049 1.555799 +83.0853 0.141392 +85.0648 0.298807 +89.0232 0.177321 +95.0854 0.343141 +97.0647 1.421682 +99.0803 0.322571 +101.0595 0.159908 +105.0697 0.764713 +107.049 3.087357 +107.0854 2.984856 +109.1013 0.193186 +111.0802 0.358123 +119.0852 0.325391 +121.1009 0.860939 +125.0595 4.443291 +127.0751 0.604617 +131.0853 1.610026 +133.1009 0.672605 +143.0701 12.960364 +143.0851 1.068545 +145.101 3.012868 +147.1167 0.358483 +157.1009 2.331066 +159.1166 4.878375 +161.1324 0.301719 +163.1111 0.149877 +169.1007 1.843056 +171.1166 3.278487 +173.1322 36.350658 +183.1169 0.639624 +185.1322 1.271569 +187.1115 0.317956 +189.091 0.784188 +191.1066 2.16256 +197.1323 0.821741 +199.1478 100 +201.1634 17.103871 +203.1066 0.34237 +205.1219 1.133453 +207.1164 0.21945 +209.117 2.581347 +211.1116 0.348821 +211.1477 1.079174 +213.1628 0.256018 +215.1068 0.160079 +215.1794 1.053565 +217.1218 0.179594 +223.1478 7.272546 +225.1634 43.264369 +229.122 1.103573 +239.1791 11.234276 +241.1583 0.746433 +243.1741 62.929155 +249.1635 13.956378 +257.1536 0.963567 +267.1741 39.425225 +285.1846 89.488217 +303.1951 31.018816 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012500000025283953 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.1329 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +122.0601 0.111026 +125.0169 0.509803 +168.0673 0.303564 +182.084 0.104147 +183.0914 1.753098 +198.0788 0.250511 +199.0866 0.248818 +201.0487 0.235121 +219.0588 0.916561 +230.051 0.513954 +247.0537 1.080328 +264.0804 100 +290.0596 14.38373 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006347999999434251 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0686 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +149.0178 0.951537 +164.005 100 +165.013 0.172521 + +# SampleName = Vildagliptin +# InChI = InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1 +# InChIKey = SYOKIDBDQMKNDQ-XWTIBIIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04695999996329192 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.202 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000010000000000001000000001000100110100000110011100110011000011100001100110001111011100011100110101101111111111010111000000000000000000000000000 +59.0492 0.207662 +70.0651 2.966915 +93.0698 1.914452 +95.049 0.716818 +97.076 7.475798 +107.0855 0.847917 +109.0648 0.166064 +127.0865 1.611966 +133.1012 0.776274 +151.1119 18.499183 +154.0976 100 +304.2021 20.174558 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02405999998700281 +# MSLevel = MS2 +# IonizedPrecursorMass = 926.5108 +# NumPeaks = 175 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +128.0621 100 +129.0656 4.063972 +129.0699 61.240143 +130.0734 2.39462 +130.0779 6.077136 +131.0492 14.297527 +131.0856 18.242801 +132.057 2.521803 +132.0888 0.504412 +133.0285 1.637281 +133.0649 10.66339 +133.1012 2.596037 +135.0442 3.948444 +135.0806 1.794851 +137.0596 0.778707 +139.0391 1.665443 +139.0544 1.537335 +141.0699 52.944245 +142.0732 1.591969 +142.078 13.635094 +143.0857 15.976791 +144.057 4.296178 +144.0889 0.298488 +144.0937 1.479115 +145.065 23.918872 +145.1013 4.267692 +146.0682 0.811532 +147.0442 11.158667 +147.0805 5.246356 +148.0475 0.340171 +149.0234 0.339435 +149.0601 2.362572 +149.0964 0.309178 +151.0391 6.425914 +151.0756 0.476495 +152.0622 33.464801 +153.0701 44.488377 +154.078 18.405027 +155.0495 2.108644 +155.0605 12.168793 +155.0856 24.367773 +156.0573 0.460929 +156.0941 2.670378 +157.0649 9.163204 +157.1014 4.997899 +158.0729 0.800593 +159.0443 1.481904 +159.0806 2.17816 +159.1171 0.406162 +160.052 0.787043 +161.06 2.016969 +161.0959 0.375304 +163.0388 0.485383 +163.0542 0.58884 +164.0623 1.642077 +165.07 67.791913 +166.0781 19.154718 +167.0857 21.964075 +168.0571 2.640848 +168.0941 4.157659 +169.0649 9.007112 +169.1013 7.605339 +170.073 0.538759 +170.1093 0.419494 +171.0806 4.162999 +171.1169 0.447849 +173.06 2.118065 +173.0964 0.663967 +175.0391 2.626854 +175.0753 1.285714 +176.062 1.62143 +177.0547 0.518266 +177.07 3.344202 +178.0778 42.305479 +179.0859 23.721648 +180.094 4.685111 +181.065 7.51484 +181.1014 8.841289 +182.1095 0.716452 +183.0807 3.470073 +183.117 1.919286 +185.06 1.935075 +185.0964 0.585645 +187.0757 0.420244 +189.0701 13.085982 +190.078 9.929469 +191.0857 21.077838 +192.0937 8.87154 +193.1015 9.748296 +194.0728 2.558191 +194.109 1.333138 +195.0807 5.15348 +195.1168 3.135592 +196.0889 0.523045 +197.0596 1.296908 +197.0962 1.634718 +197.1326 0.423364 +199.0752 0.663652 +201.0546 0.351796 +201.0913 0.332388 +202.0778 20.934319 +203.0857 21.167856 +204.094 6.992215 +205.065 1.831744 +205.1016 7.724918 +206.0727 1.672112 +206.1088 1.78374 +207.0808 3.394497 +207.1172 2.75407 +208.0883 0.598954 +208.1253 0.375561 +209.0595 0.395188 +209.0963 0.763438 +209.1328 0.478215 +210.0677 0.278261 +211.0752 0.549985 +213.0545 0.382894 +215.0858 16.904033 +216.094 6.973755 +217.1014 8.875006 +218.0726 1.639439 +218.1096 2.268282 +219.0806 4.082777 +219.1171 2.536455 +220.0879 0.424304 +221.096 2.113319 +221.1331 0.38729 +223.0756 0.546956 +223.1115 0.390207 +226.0781 3.070663 +227.0701 0.341953 +227.0856 3.520968 +228.0938 7.479398 +229.1014 7.252875 +230.1089 2.011629 +231.0807 1.822866 +231.1169 3.615499 +232.0886 1.351474 +233.0958 0.7982 +233.1324 0.69662 +235.1117 0.439453 +235.1484 0.401747 +237.1271 0.330205 +239.0856 5.495422 +240.0934 3.197743 +241.1015 5.404467 +242.1096 2.262948 +243.0806 0.504489 +243.117 1.929419 +244.0889 0.494066 +244.1253 0.521488 +245.0965 1.691687 +245.1324 0.825938 +246.1037 0.417619 +252.0937 3.903123 +253.1017 4.65741 +254.1079 0.586329 +255.1169 2.685809 +256.1241 0.480778 +257.0965 1.278808 +257.1326 1.031168 +259.1121 0.398851 +265.1017 2.780634 +266.1093 1.498142 +267.1178 2.38839 +268.1234 0.538927 +269.0957 0.496891 +269.1322 0.742897 +271.1109 0.39515 +271.1485 0.326914 +278.1085 0.494018 +279.1166 1.441086 +281.1325 0.557285 +283.1104 0.384201 +283.1477 0.334777 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02405999998700281 +# MSLevel = MS2 +# IonizedPrecursorMass = 926.5108 +# NumPeaks = 240 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +128.0621 99.8049 +129.0699 100 +130.0732 3.960359 +130.0778 10.727877 +131.0492 19.814547 +131.0855 42.498154 +132.057 2.269194 +132.0889 1.137188 +132.0936 0.76594 +133.0285 2.813649 +133.0648 26.521851 +133.1012 11.271595 +134.0681 0.60745 +134.0727 0.660758 +135.0441 10.366126 +135.0805 8.62821 +135.1169 1.014182 +137.0598 6.625659 +137.0961 1.062236 +139.039 3.423233 +139.0541 1.75872 +139.0753 1.32591 +141.0699 63.922188 +142.0733 2.287639 +142.0779 20.829743 +143.0492 2.489654 +143.0857 36.218588 +144.0571 6.111233 +144.0888 1.844675 +144.0936 3.880066 +145.0649 32.252661 +145.1013 18.808918 +146.0729 0.931067 +147.0442 18.057769 +147.0805 18.506037 +147.1169 2.048961 +148.0473 0.449246 +149.0234 0.838903 +149.0599 9.148912 +149.096 2.145794 +151.0391 14.363512 +151.0755 3.994347 +152.0622 26.902005 +153.07 46.909591 +154.0779 25.495436 +155.0496 3.442297 +155.0604 12.959273 +155.0856 48.693348 +156.0569 0.501081 +156.0941 6.403712 +157.0649 18.686983 +157.1013 15.568003 +158.0727 2.618776 +158.1096 0.763739 +159.044 4.846878 +159.0805 8.127328 +159.1168 4.153686 +160.052 0.456844 +161.0598 5.61896 +161.0962 3.499686 +161.1323 0.682108 +163.0389 2.214217 +163.0539 0.690448 +163.0753 3.186989 +164.0618 0.777605 +165.07 67.651287 +166.078 26.296711 +167.0857 40.397913 +168.0569 2.578732 +168.087 0.626027 +168.094 9.176689 +169.065 12.385537 +169.1013 20.417491 +170.0726 2.691316 +170.1091 1.955209 +171.0439 0.71415 +171.0805 13.199606 +171.1168 7.033122 +173.0598 6.746326 +173.0962 5.868508 +173.1325 0.61145 +175.0392 5.707189 +175.0753 6.564969 +175.112 0.385035 +176.0618 1.774857 +177.0545 1.839029 +177.0701 3.172274 +178.0778 40.247803 +179.0858 38.727042 +180.0938 9.826718 +181.0648 13.686046 +181.1012 25.084838 +182.0733 4.471287 +183.0807 10.995609 +183.1172 8.408559 +184.0885 0.649259 +184.1252 0.574722 +185.06 5.135083 +185.0963 4.008936 +185.1326 2.281368 +187.0754 2.283598 +187.1117 0.805844 +187.1481 0.370085 +189.055 1.109741 +189.0702 9.422882 +189.0909 2.152891 +190.0778 11.695803 +191.0857 23.455837 +192.0937 14.528161 +193.0863 1.610172 +193.1014 20.311553 +194.0726 4.212687 +194.1096 4.229911 +195.0806 11.609142 +195.117 9.701456 +196.088 2.386472 +196.1243 0.850425 +197.0598 3.00855 +197.0963 8.056311 +197.1322 2.827249 +199.0752 3.606646 +199.1115 0.833464 +199.1478 0.624223 +201.0546 2.182782 +201.0908 2.140543 +202.0778 21.338453 +203.0857 25.16771 +204.0939 14.109223 +205.0651 2.267693 +205.1014 17.826176 +206.0725 1.081449 +206.1094 5.633795 +207.0807 7.126177 +207.1171 9.832801 +208.089 3.249155 +208.1247 0.779235 +209.0597 0.878893 +209.0965 5.224061 +209.1323 2.862235 +210.0679 1.771126 +211.0751 1.92332 +211.1116 2.121221 +211.1479 0.562351 +212.0837 0.494219 +213.0546 0.520736 +213.091 1.099687 +215.0857 15.808622 +216.0939 10.214473 +217.1014 15.38801 +218.0726 2.683858 +218.1096 5.93818 +219.0806 6.59633 +219.1169 9.821092 +220.0879 2.049798 +220.1244 0.758563 +221.0962 7.121183 +221.1328 4.942891 +222.14 0.596802 +223.0755 3.430462 +223.1116 3.035904 +223.1479 0.963577 +225.0909 1.05652 +225.1266 0.471632 +226.0774 2.724602 +227.0697 0.390362 +227.0856 4.781749 +227.107 0.425508 +228.0934 6.99701 +229.1014 12.29402 +230.1095 4.728124 +231.0803 4.889348 +231.117 6.384581 +232.0882 2.679194 +232.1251 3.51475 +233.0961 4.550644 +233.1332 4.622735 +234.0672 0.433417 +234.104 1.786628 +235.0755 0.747105 +235.1116 2.483568 +235.148 1.010245 +236.1563 0.44663 +237.0908 0.970565 +237.1274 1.035742 +239.0855 5.239758 +240.0929 3.072895 +241.0864 0.845498 +241.1014 8.045907 +242.1093 5.43902 +243.0803 0.578242 +243.117 6.892932 +244.0882 0.945687 +244.1238 2.587044 +245.0963 3.85928 +245.1327 4.343041 +246.1038 1.045345 +246.1401 0.806127 +247.0749 1.029449 +247.1122 3.252659 +247.1474 0.625481 +249.0908 1.049611 +249.1265 0.776552 +251.1071 1.37181 +252.094 3.130331 +253.1015 5.646499 +254.1087 2.905421 +255.117 5.758511 +257.0956 2.329011 +257.1324 3.922768 +258.1035 0.821158 +258.1399 0.468478 +259.1116 2.604876 +259.1478 1.7648 +261.0908 0.573848 +261.1268 0.793846 +261.1633 0.762305 +263.1064 0.726913 +265.1013 2.577172 +266.1083 1.975477 +267.1168 4.069753 +268.1242 1.03954 +269.0961 1.006139 +269.1324 2.431288 +270.1397 0.805805 +271.1115 1.057338 +271.1484 1.013645 +272.1189 0.488285 +273.0915 0.634026 +275.1426 0.669961 +279.1163 2.491379 +280.1242 0.74345 +281.1325 0.862095 +282.1398 0.57154 +283.1477 0.759907 +285.1281 0.657865 +287.1419 0.464504 +293.1326 0.663349 +295.1477 0.593573 +297.1638 0.470072 +305.1329 0.650104 + +# SampleName = 2-Aminoheptane +# InChI = InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 +# InChIKey = VSRBKQFNFZQRBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010001001101110100010000001000000000000000001110100011010110000000000000000000000000000000 +53.0023 0.216623 +57.0699 100 +70.0652 0.137409 +71.0856 0.391873 +116.1434 13.130358 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +68.0496 0.147352 +69.07 0.170457 +70.0651 100 +83.0492 0.103038 +115.0866 24.048831 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.036939999986884686 +# MSLevel = MS2 +# IonizedPrecursorMass = 113.072 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +69.0346 100 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1183 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +77.9653 0.129668 +195.0803 0.134535 +196.0879 0.122463 +262.0654 100 +288.0446 0.611357 + +# SampleName = Lovastatin +# InChI = InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = PCZOHLXUXFIOCF-BXMDZJJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04974800003765267 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2636 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +57.07 0.565107 +65.0386 1.709349 +67.0542 10.231909 +68.9971 1.185584 +69.0334 0.48364 +69.0698 5.657272 +71.0127 3.20323 +71.0491 1.607297 +77.0385 1.560175 +79.0542 30.923872 +81.0698 29.795548 +83.0491 8.827581 +85.0648 2.119554 +89.0232 0.515693 +91.0542 24.468206 +93.0698 14.944431 +95.0491 5.794906 +95.0855 5.306733 +97.0648 3.523573 +103.054 0.672574 +105.0448 2.657314 +105.0699 42.425276 +107.0855 12.436232 +109.0648 2.037021 +109.1012 1.289677 +115.054 5.185909 +116.0619 2.199361 +117.0698 14.835909 +119.0854 22.597841 +121.0647 1.213165 +121.1011 2.971601 +127.0544 0.336701 +128.0619 22.885293 +129.0698 20.528297 +130.0777 7.076742 +131.0855 42.523497 +133.1011 5.348112 +135.0803 0.538857 +135.1166 0.496137 +141.0698 11.173001 +142.0778 24.891763 +143.0856 100 +144.0933 14.342191 +145.1011 33.629328 +147.0804 0.640487 +147.1165 1.39181 +149.0963 0.595843 +153.0699 2.96354 +154.0776 7.269381 +155.0604 1.705566 +155.0854 25.000466 +156.0934 16.814757 +157.1011 25.845346 +158.109 21.055517 +159.1168 18.526319 +165.07 2.379804 +166.0776 1.192307 +167.0855 4.943303 +168.0933 8.250087 +169.1011 31.944431 +170.1086 2.449887 +171.1167 15.140519 +173.1324 19.01184 +178.0774 1.210063 +179.0855 3.619643 +180.0933 1.157216 +181.1012 7.132631 +182.1091 3.767502 +183.1169 15.945709 +184.1248 1.254367 +185.1327 0.709914 +191.0856 0.58491 +192.0933 3.076738 +193.1013 3.890313 +194.109 0.672298 +195.1168 5.189159 +196.1246 3.514182 +197.1323 6.241606 +198.1405 0.48559 +199.1481 10.778985 +201.1641 0.47355 +205.1013 1.428896 +206.1094 0.438713 +207.1168 2.946672 +208.1248 1.441581 +210.1403 2.715785 +211.1117 0.597363 +211.1481 1.543901 +219.1171 1.607283 +223.1481 3.376912 +225.1637 6.72019 +234.1402 0.566217 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043080000011741504 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0047 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +102.035 23.380831 +116.0142 0.482224 +126.0117 1.02305 +146.0248 0.442833 +151.0069 0.115924 +151.9909 8.698615 +154.006 0.414623 +173.0358 0.236749 +179.0018 3.216633 +179.9859 3.714548 +200.0273 0.868831 +219.0563 0.608514 +227.0384 2.444012 +228.0222 2.849234 +247.0516 0.981494 +254.0252 0.584246 +255.0332 11.393914 +266.0255 0.168397 +282.0204 0.423245 +283.0279 100 +291.01 0.751884 +319.0047 0.146343 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1183 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +60.9754 0.219543 +77.9655 0.196987 +92.038 0.127753 +93.0457 0.177183 +108.033 0.302631 +150.9971 0.105966 +156 0.406839 +181.0759 0.319138 +183.0926 0.119839 +195.08 1.332261 +196.088 1.62739 +198.1036 0.403866 +210.0671 0.192129 +226.0443 0.212961 +244.0551 0.729919 +262.0655 100 +288.0443 0.207066 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04525200000671248 +# MSLevel = MS2 +# IonizedPrecursorMass = 504.0853 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +56.0133 0.514264 +57.0449 2.361079 +58.0289 0.971142 +65.0386 0.151867 +68.0131 2.197517 +68.9971 3.809232 +69.0083 0.455143 +70.0287 0.159128 +71.0603 7.044229 +72.0443 0.993819 +77.0385 1.324503 +78.9848 0.353433 +79.0542 3.005583 +81.0447 2.099901 +82.0287 4.59759 +83.0239 100 +89.0385 0.372362 +90.0336 0.521346 +91.0542 0.295233 +92.0257 1.113991 +92.0494 0.49738 +93.0083 6.465654 +95.0491 1.965407 +100.0392 8.193486 +104.0494 9.799589 +105.0336 0.6864 +105.0447 1.436401 +106.0398 0.155751 +106.0651 2.023506 +107.0242 0.457272 +107.0492 0.670593 +109.0271 0.144884 +109.0396 1.686783 +110.0236 0.417411 +111.0427 0.351924 +112.0504 0.399579 +113.0583 0.274756 +114.0549 0.38449 +117.0445 0.81822 +118.0287 1.214719 +119.0365 2.099275 +119.0604 0.597496 +120.0444 0.322316 +124.0505 2.013464 +125.0345 0.157534 +126.0185 0.425687 +127.0501 1.146679 +129.0447 0.254105 +132.0444 1.346952 +133.0522 0.265853 +134.0599 1.420977 +135.0439 4.171416 +138.0298 0.70972 +138.0661 0.292523 +139.0501 37.51527 +140.0453 1.004309 +141.0531 0.981992 +145.0396 0.159747 +146.0235 0.419806 +147.0313 0.139315 +147.0553 1.101353 +148.0393 0.328052 +150.0298 0.458635 +156.0767 2.433672 +157.0606 38.745756 +162.0548 14.529138 +165.0419 0.499752 +166.0246 0.589338 +167.0323 0.689479 +173.0345 0.685017 +182.056 19.474776 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +68.0496 0.103597 +69.07 0.214007 +70.0651 100 +83.049 0.115581 +115.0866 26.513669 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02393999989180884 +# MSLevel = MS2 +# IonizedPrecursorMass = 924.4962 +# NumPeaks = 106 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +67.0554 0.215617 +69.0345 2.013719 +71.0138 1.075028 +73.0295 0.642863 +83.0501 1.353407 +85.0295 3.543962 +86.0248 1.93738 +87.0087 0.761113 +88.0404 13.562097 +93.0345 1.12446 +100.0403 0.568887 +111.0451 10.742561 +115.0401 9.234883 +118.0511 0.728528 +123.0452 5.297837 +129.0711 0.125066 +131.0499 0.121742 +135.0816 0.118637 +137.0609 1.098732 +139.0764 0.764845 +141.0558 3.538607 +144.0664 0.941751 +145.0507 0.22913 +147.0814 0.945746 +149.0607 3.443848 +150.0685 0.441285 +155.0712 0.206019 +159.0661 0.469082 +162.0772 28.757902 +163.0761 1.914129 +165.092 3.290125 +167.0712 7.773961 +181.087 1.84865 +183.1026 2.788983 +185.0816 0.7415 +189.0918 0.249166 +191.0716 0.551097 +199.0977 0.996805 +203.0927 1.254806 +205.1235 0.11441 +207.1026 1.951383 +209.0815 1.41135 +223.1337 0.424819 +225.1133 1.691815 +227.0924 89.972548 +228.096 1.29164 +233.1185 0.805329 +245.1029 100 +249.1126 0.534949 +249.149 0.768657 +257.1911 0.184392 +263.1135 0.583948 +267.1236 3.705704 +267.1753 2.157084 +275.1292 0.657939 +279.2117 0.141719 +285.1342 4.939831 +293.1393 7.077851 +293.1909 0.809701 +303.1446 7.361147 +311.1498 20.640087 +329.1604 19.658709 +333.2221 2.363384 +338.2124 1.634736 +351.2334 0.950695 +369.2431 6.831896 +387.2536 3.736198 +395.2583 1.603725 +404.2593 0.506494 +409.2754 0.183666 +422.2686 0.266909 +435.2901 7.014602 +437.2698 1.078658 +440.2801 4.463291 +453.3006 4.902166 +455.2799 0.173912 +458.2915 0.182405 +463.2855 1.673574 +477.3 0.42608 +489.3004 0.472629 +496.3075 0.729864 +503.3163 1.175331 +506.3283 0.52032 +514.3168 5.587671 +515.3183 0.613738 +521.3272 0.602341 +529.3307 1.105808 +532.3273 7.534111 +547.3407 0.206292 +557.3295 0.424321 +561.322 0.610056 +575.3388 0.680709 +592.3509 0.212023 +601.3528 0.478642 +616.3853 4.213437 +619.3629 0.546152 +627.3673 2.204385 +645.379 12.686013 +663.3896 12.281333 +681.4004 3.364354 +790.4532 1.001188 +808.4629 3.98984 +826.4739 14.719182 +838.4608 0.484111 +844.4842 8.397373 +906.484 4.111932 + +# SampleName = Tributylamine +# InChI = InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = IMFACGCPASFAPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02586399997994704 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.2216 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000001101110100010000011000000001001000001110001011010110000000000000000000000000000000 +53.0023 1.507896 +53.9976 0.286159 +57.0699 54.178323 +72.0807 5.314277 +74.0964 49.9386 +78.0084 0.171042 +86.0964 6.120223 +128.1433 8.993237 +130.159 100 +186.2216 54.854029 + +# SampleName = Lorazepam +# InChI = InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +# InChIKey = DIWRORZWFLOCLC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043080000011741504 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0047 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +65.0033 1.438235 +65.9986 12.534549 +74.0038 1.771116 +88.0194 4.30054 +102.035 100 +116.0144 23.3434 +125.0143 2.40827 +143.0248 1.70331 +144.0091 1.180394 +146.025 1.512079 +151.007 22.100426 +151.9909 26.845721 +164.0504 1.548897 +179.0017 24.222447 +191.0617 4.69837 +192.0455 2.150836 +218.0483 1.466527 +219.0557 4.091417 +228.0224 3.997532 +253.0176 12.979316 + +# SampleName = Prilocaine +# InChI = InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) +# InChIKey = MVFGUOIZUNYYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.1648 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100000000110010000100010001011101111110010001000010101001101101001111101011110111111000000000000000000000000000 +86.0965 100 +136.0759 0.733545 +221.1652 14.5174 + +# SampleName = Rufinamide +# InChI = InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17) +# InChIKey = POGQSBRIGCQNEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006684000027235015 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0739 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000001100000000100000000000010000100001011110010001000010111100100000010011100001011110111000110010011100101000101101011110011111000000000000000000000000000 +57.0135 0.116666 +68.0131 0.228446 +101.0196 0.124776 +127.0355 100 +136.0557 0.470291 +139.0355 0.29363 +141.0147 0.124304 +141.0511 0.73335 +142.0464 0.97572 +144.062 1.164406 +148.0558 1.292203 +156.062 1.047222 +163.0668 0.652243 +164.0509 0.103836 +166.0464 2.215482 +167.0542 2.909181 +168.062 2.160183 +183.073 0.819574 +191.0615 0.330023 +194.0412 0.349757 +211.0678 0.644895 +222.0475 2.549994 +239.074 1.574246 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02393999989180884 +# MSLevel = MS2 +# IonizedPrecursorMass = 924.4962 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +129.0712 50.102782 +130.0426 74.192176 +131.0501 100 +133.0661 48.93826 +134.0374 9.320476 +135.0454 11.061436 +135.0818 9.280224 +137.0611 61.614837 +139.0405 9.264276 +141.071 12.655565 +143.0502 49.77545 +143.0867 12.023685 +145.0659 65.07701 +147.0451 89.231973 +147.0815 18.870819 +148.0532 9.685275 +149.0612 14.460067 +156.0583 9.501483 +157.0658 19.003473 +161.0609 10.611576 +169.0659 48.324355 +169.1024 8.700748 +173.0609 10.206779 +181.0661 11.713821 +183.0816 24.841271 +195.0818 15.29751 +197.097 50.638462 +209.098 12.303171 + +# SampleName = Melamine +# InChI = InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9) +# InChIKey = JDSHMPZPIAZGSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02980799999363626 +# MSLevel = MS2 +# IonizedPrecursorMass = 127.0727 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000000000000000010000000100000000000011110000000010100010000100000101100001010010101000000000000000000000000000 +60.0556 0.454256 +68.0243 0.51592 +85.0508 10.336086 +110.0461 0.32578 +127.0727 100 + +# SampleName = Triethyl phosphate +# InChI = InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +# InChIKey = DQWPFSLDHJDLRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0781 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100100101000000000101010100000001011000010110001010101100010000000000000000000000000000 +62.9631 0.143419 +80.9736 0.353312 +98.9843 100 +116.9947 0.968819 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02393999989180884 +# MSLevel = MS2 +# IonizedPrecursorMass = 924.4962 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +129.071 29.359692 +130.0422 34.677011 +131.0502 100 +132.0582 9.155333 +133.0658 30.998954 +135.0453 8.424226 +135.0817 18.832863 +137.0608 86.485893 +138.0558 3.33698 +139.0402 16.705425 +139.0766 7.135544 +141.056 3.489431 +141.0711 7.316984 +143.0501 30.292443 +143.0866 9.407288 +145.0658 52.399438 +145.1025 5.446211 +147.045 53.000934 +147.0815 20.199887 +148.0531 8.434687 +149.0606 28.531796 +155.0863 5.517365 +156.0577 3.918033 +157.0659 26.313398 +158.0737 8.439319 +159.0814 5.081496 +160.0533 3.589015 +161.061 6.126688 +161.097 3.77828 +163.0764 32.032327 +165.0556 6.066395 +165.0924 4.903491 +169.0658 24.091087 +169.1021 7.735044 +171.0815 25.345589 +171.1182 2.720231 +173.0607 9.256834 +173.097 39.731515 +181.0654 3.193714 +181.1023 3.223501 +183.0816 20.611479 +184.0892 6.311561 +185.097 6.100175 +187.0767 2.766788 +191.0718 5.775868 +195.0815 8.000256 +195.1179 3.826355 +197.0971 34.840642 +198.1046 3.645315 +199.1129 5.420976 +211.0762 5.410275 +239.1071 3.452216 + +# SampleName = Triethyl phosphate +# InChI = InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +# InChIKey = DQWPFSLDHJDLRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0781 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100100101000000000101010100000001011000010110001010101100010000000000000000000000000000 +80.9735 0.198615 +98.9843 100 +116.9947 0.985973 +127.0155 3.271321 +155.0469 0.201093 + +# SampleName = 4-Piperidinecarboxamide +# InChI = InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9) +# InChIKey = DPBWFNDFMCCGGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.1022 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000001000000001001000100010001110000010100010000011100001110110001011010000011100100001101101011110010111000000000000000000000000000 +55.0541 0.122444 +56.0495 0.132086 +67.0542 0.117318 +68.0495 0.330442 +69.0335 0.194551 +82.0652 0.10708 +84.0808 12.790016 +94.0651 0.851039 +112.0757 100 +129.1022 62.20254 + +# SampleName = Tetraglyme +# InChI = InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +# InChIKey = ZUHZGEOKBKGPSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.154 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001010000011010001010101100010000000000000000000000000000 +53.0022 0.362647 +59.0492 100 + +# SampleName = 4-Piperidinecarboxamide +# InChI = InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9) +# InChIKey = DPBWFNDFMCCGGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.1022 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000001000000001001000100010001110000010100010000011100001110110001011010000011100100001101101011110010111000000000000000000000000000 +55.0543 0.199001 +56.0495 1.685553 +57.07 0.21413 +65.0386 0.307358 +67.0542 4.963001 +68.0495 4.679979 +69.0335 2.390818 +69.0699 0.556231 +77.0385 0.593353 +80.0494 0.104815 +82.0652 2.294605 +83.0492 0.369015 +84.0808 100 +93.0573 0.726603 +94.0651 16.672737 +95.0491 1.676606 +96.0444 0.316075 +105.0449 0.77615 +112.0757 79.170748 +129.1022 3.244071 + +# SampleName = Tetraglyme +# InChI = InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +# InChIKey = ZUHZGEOKBKGPSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.154 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001010000011010001010101100010000000000000000000000000000 +59.0491 100 +73.0648 0.162063 +89.0597 1.105818 +103.0753 29.58217 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012500000025283953 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.1329 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +67.0417 0.954269 +81.0448 0.397658 +83.0491 0.167737 +92.0496 0.297972 +93.0575 0.431561 +94.0653 0.336805 +98.006 0.939557 +116.0495 0.116614 +120.0445 0.161643 +122.0601 4.799748 +125.0168 25.972787 +126.0008 1.573083 +126.0247 0.687055 +127.0088 0.503923 +127.0325 0.37674 +128.0165 0.547262 +128.0619 0.144246 +129.07 0.83735 +137.0169 3.172974 +141.0572 0.141752 +150.0373 0.173343 +153.0118 1.597206 +154.0654 0.183921 +156.0809 1.293353 +158.0842 0.131598 +167.0605 0.136057 +168.0683 34.916668 +169.0762 0.947015 +171.0916 0.681364 +174.0375 0.309972 +174.0917 0.367992 +176.0404 0.429745 +177.0484 0.359276 +179.0401 0.164005 +181.0762 2.388279 +182.0841 10.382995 +183.0918 100 +184.0633 0.411656 +185.071 2.256546 +186.0791 0.395135 +191.0639 7.240368 +192.0476 0.192119 +197.0715 0.111873 +198.0789 9.787542 +199.0867 10.299653 +200.0404 0.229189 +201.0482 7.799776 +202.0324 0.568133 +202.0559 0.886128 +203.0642 0.387722 +204.0355 0.514079 +205.0432 0.381262 +214.0737 1.395746 +217.0435 0.161143 +219.0589 16.30761 +228.0591 0.48359 +229.0433 2.890829 +230.0511 15.549302 +232.0309 0.350284 +247.0538 13.275704 +264.0804 56.858915 +290.0596 5.270866 + +# SampleName = Tetraglyme +# InChI = InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +# InChIKey = ZUHZGEOKBKGPSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.154 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001010000011010001010101100010000000000000000000000000000 +53.0023 0.100536 +59.0491 100 +103.0753 1.224579 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04414799997221053 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1218 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +56.0132 0.401948 +71.0604 0.569426 +72.0443 100 +76.0181 0.76981 +78.0339 0.157433 +79.029 0.147269 +103.029 0.236671 +104.0368 0.15583 +105.0446 0.34423 +106.0286 0.175782 +111.9948 1.981845 +112.9901 0.206599 +114.0105 0.198837 +123.9948 0.376835 +130.0053 0.332914 +131.0238 0.361962 +132.0318 0.699109 +139.0056 2.665816 +139.9896 14.210073 +166.0165 0.293337 +167.0006 9.052436 +176.0215 0.368952 +176.0818 0.160523 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00674799997568698 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.0708 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +61.9705 14.068095 +63.9624 100 +65.0144 15.577744 +65.9985 43.631859 +75.024 1.556052 +78.9733 5.673122 +78.9859 29.405922 +82.0172 1.317196 +89.0271 0.345179 +90.0098 2.833016 +93.9968 6.98707 +97.0408 0.349643 +102.0348 1.113004 +105.9604 2.568687 +107.0125 21.376378 +108.0203 1.158783 +109.0282 0.255963 +116.0142 0.472009 +116.0376 0.198847 +117.022 0.29081 +118.0297 1.172636 +120.0091 0.399578 +120.0453 0.288241 +122.036 12.104929 +124.0514 0.411095 +139.0387 5.448323 +145.0405 0.994539 +146.0247 0.243125 +154.0621 2.602788 +180.9839 6.925013 +181.9917 0.908059 +194.9996 4.084981 +209.0026 32.825799 +211.0183 0.625565 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04165199999306424 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0832 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +65.0385 0.235466 +92.0495 0.357726 +93.0571 0.131209 +106.0652 1.246209 +107.0729 17.179322 +108.0807 0.28889 +109.0522 0.372012 +119.0604 89.361395 +122.06 8.466068 +134.0059 0.122669 +135.068 0.106666 +136.0757 85.012815 +137.0635 0.671738 +149.0168 5.858821 +151.0086 3.509574 +151.0326 0.423328 +152.0164 0.864664 +153.0244 0.105031 +165.0584 0.415832 +166.0192 0.121312 +185.0647 4.090912 +190.0474 3.611734 +192.0628 0.232513 +204.0631 29.282865 +205.071 32.127477 +208.058 2.163192 +210.0197 0.80242 +211.0865 0.36126 +220.058 14.049946 +222.0737 6.230957 +234.0195 100 +235.0273 21.93921 +236.082 0.26523 +252.03 64.315027 +268.053 0.116473 +293.089 0.21591 +352.0725 0.435958 + +# SampleName = 2-Aminoheptane +# InChI = InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 +# InChIKey = VSRBKQFNFZQRBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010001001101110100010000001000000000000000001110100011010110000000000000000000000000000000 +53.0023 0.988028 +53.9975 0.186188 +55.0543 0.1625 +57.0699 100 +70.0652 0.141667 +71.0855 0.458173 +116.1433 2.720738 + +# SampleName = Di-tert-butyl dicarbonate +# InChI = InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3 +# InChIKey = DYHSDKLCOJIUFX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04767599997990146 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.1081 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000001000000000000000000000000000000000000000000000000001000000010000000000000010000000000000000100000100000000001001000000000100011000010010010100101100010000000000000000000000000000 +130.0172 77.944776 +131.0136 29.081032 +199.0242 100 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009928000054060249 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1321 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +57.0345 1.656336 +65.0397 0.826845 +65.9985 78.331512 +66.0349 4.121044 +67.0189 2.120917 +82.0298 4.929664 +83.0139 0.500293 +83.0503 0.517807 +90.0349 0.843567 +92.0506 5.222371 +93.0346 0.69869 +94.0297 1.399712 +96.0455 0.553065 +105.0219 0.562892 +106.0297 0.385903 +107.0377 1.998696 +107.0503 1.550119 +108.0217 1.913909 +108.0454 1.535382 +109.0295 17.531428 +118.0301 1.42605 +120.0091 32.23272 +120.0455 3.467222 +120.0819 1.652323 +123.0816 0.778757 +126.02 0.336415 +134.0248 100 +135.0326 6.634938 +135.0453 0.51586 +136.0404 1.488378 +137.0609 0.355374 +147.0325 0.966072 +150.0196 1.608122 +153.092 0.608722 +162.0559 4.054291 +164.0716 0.400198 +167.0226 1.835076 +178.0872 8.436274 +220.0979 51.137226 +233.1062 0.733353 + +# SampleName = Vildagliptin +# InChI = InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1 +# InChIKey = SYOKIDBDQMKNDQ-XWTIBIIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04695999996329192 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.202 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000010000000000001000000001000100110100000110011100110011000011100001100110001111011100011100110101101111111111010111000000000000000000000000000 +55.0292 0.328544 +59.0492 2.978887 +67.0543 0.37692 +69.0335 0.100379 +69.0699 0.301433 +70.0651 23.760296 +71.0491 0.354742 +77.0386 0.421899 +79.0542 0.781701 +81.0699 3.698381 +83.0492 0.171055 +91.0542 4.259978 +93.0699 47.613834 +95.0492 19.657349 +97.076 100 +99.0918 0.500684 +105.0447 0.431446 +105.0699 1.996672 +107.0856 17.645316 +109.0648 6.252971 +109.1012 0.790087 +123.1168 1.545142 +127.0865 3.453089 +133.1012 11.655758 +151.1118 42.056281 +154.0975 53.909507 + +# SampleName = 4-Piperidinecarboxamide +# InChI = InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9) +# InChIKey = DPBWFNDFMCCGGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.1022 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000001000000001001000100010001110000010100010000011100001110110001011010000011100100001101101011110010111000000000000000000000000000 +55.0542 0.132762 +56.0494 0.168355 +67.0542 0.181788 +68.0494 0.500799 +69.0335 0.285081 +82.065 0.189203 +84.0807 19.422945 +94.0651 1.381439 +112.0757 100 +129.1022 38.548462 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006540000015320402 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0665 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +57.0337 0.12024 +65.0387 0.875568 +67.0543 0.261981 +70.04 100 +74.9996 0.358685 +83.0492 0.190309 +89.0152 0.247239 +89.0385 1.110448 +90.0464 0.175698 +91.0542 0.287609 +95.0492 0.209146 +98.9995 0.366081 +101.0154 0.193332 +103.0542 1.864523 +113.0152 0.194294 +115.0543 1.329515 +116.0621 1.58931 +119.0492 0.237322 +125.0153 53.83362 +128.062 0.687311 +129.0699 0.74275 +130.0778 0.488223 +137.0153 0.500899 +138.9946 0.178454 +139.0309 2.391882 +141.0699 0.622673 +142.0778 1.796896 +143.0604 0.191722 +143.0857 0.235964 +144.0934 0.550973 +149.0153 0.713418 +151.0309 1.64466 +152.0621 0.544013 +153.0699 2.064949 +154.0777 3.261699 +155.0605 0.207938 +155.0856 0.196297 +158.9763 0.394141 +162.023 0.535272 +163.0309 0.547005 +165.0467 0.180599 +169.0761 0.163944 +177.0467 0.32448 +189.0468 0.545275 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.041460000034021505 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0519 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +68.0254 22.292304 +125.0163 100 +130.0171 29.164927 +148.0515 32.221558 +151.04 7.502228 +151.0762 32.367112 +152.0842 36.936825 +163.9874 21.564535 +184.0282 49.814391 + +# SampleName = Oxyfluorfen +# InChI = InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 +# InChIKey = OQMBBFQZGJFLBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617199999756849 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 158 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001010000110000001100110100111000010010111100100111101010011110101011011111111111000000000000000000000000000 +53.0024 0.719502 +65.026 0.760234 +68.9946 0.519082 +68.9971 0.458921 +76.0182 2.377481 +78.0337 0.134801 +79.0178 0.776707 +88.9787 0.111754 +93.0209 7.374831 +93.9922 0.177395 +94.0286 0.155988 +95.0126 0.241285 +95.0364 0.159424 +96.0081 0.756109 +104.013 0.192498 +107.0128 0.236778 +120.008 0.544528 +121.0647 0.416664 +124.0392 0.510478 +132.0183 1.331566 +140.0494 8.899886 +149.0153 0.392019 +156.0445 0.21091 +157.0257 0.110033 +158.04 2.173431 +164.9912 0.612328 +166.9869 6.268804 +168.0012 0.123629 +168.0445 0.484719 +169.0257 0.170914 +169.0323 0.196952 +170.0336 0.739128 +172.0314 0.876647 +174.0104 1.398531 +174.9869 0.447007 +175.0184 2.241597 +176.0023 0.917457 +176.0301 0.108343 +176.991 1.40627 +177.0389 0.112406 +178.9869 6.929492 +181.0259 0.206843 +182.0338 2.821649 +183.0297 0.169945 +183.0416 0.395606 +184.052 1.289128 +184.9965 0.174231 +186.0291 0.459906 +186.0552 0.406222 +187.0428 4.998802 +188.0305 0.201679 +189.0384 12.041685 +190.9869 0.67966 +192.0014 0.654898 +193.0029 0.558821 +194.982 2.091605 +195.0415 0.201811 +196.0375 1.094844 +196.9967 0.178465 +197.0449 1.028403 +197.0589 0.25488 +198.004 0.180612 +198.0353 1.455401 +199.0363 0.145748 +200.0323 0.123559 +200.044 0.223854 +200.9979 1.476518 +202.0057 0.113815 +203.0132 23.760091 +203.9824 0.100882 +204.0215 1.24831 +205.0027 0.172291 +205.034 0.437997 +205.9983 0.247515 +206.0416 1.357043 +206.9932 0.592409 +207.0123 0.430333 +207.0292 2.691841 +208.037 4.295129 +209.0448 5.261471 +210.0165 0.820183 +210.0287 5.502245 +211.0237 0.474346 +212.0316 0.189875 +212.9923 0.633984 +216.0257 0.797637 +216.0371 0.473323 +217.0027 9.047021 +217.0331 1.20115 +217.9983 1.360537 +218.0414 4.901305 +219.008 0.439788 +219.0324 0.1671 +220.9813 0.645626 +221.993 0.508841 +222.0117 1.276221 +222.9769 10.739569 +223.0365 3.224959 +224.0074 4.595162 +224.0317 2.420685 +224.9913 1.405631 +225.0397 4.122885 +225.0519 0.431847 +225.9866 0.492663 +229.0344 0.202769 +230.0004 4.116592 +230.0108 1.298023 +232.9976 1.496397 +233.0284 0.399203 +233.0407 1.062102 +235.024 4.238731 +236.0317 3.061322 +237.0396 100 +238.0475 5.322656 +240.0024 0.637108 +241.9978 3.03879 +244.0141 0.429789 +244.9976 0.495446 +245.9929 19.903235 +246.9768 0.137624 +248.0104 0.899081 +249.0519 0.233801 +249.9866 1.75716 +251.0312 2.038262 +252.0023 18.013407 +253.0345 4.6141 +253.0471 19.814945 +254.0424 2.082375 +256.9977 0.147715 +258.0056 0.60638 +260.0083 0.630481 +263.0423 0.399097 +266.0548 0.743434 +269.9929 7.634227 +271.0008 1.349287 +272.0085 2.434081 +272.9925 0.855257 +273.9877 6.03865 +274.0239 3.637582 +279.997 0.506453 +281.0301 0.215871 +281.0786 0.48093 +282.0368 0.734186 +284.9928 0.455317 +286.0003 9.909922 +288.0172 1.24628 +290.019 2.247329 +297.9878 12.068571 +298.9955 0.413491 +300.0033 14.406318 +301.0238 14.62741 +302.0192 0.746698 +303.0266 0.501531 +310.0692 0.180299 +314.003 0.458795 +315.9977 0.871762 +317.006 1.473265 +318.0137 0.628899 + +# SampleName = Oxyfluorfen +# InChI = InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 +# InChIKey = OQMBBFQZGJFLBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617199999756849 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 201 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001010000110000001100110100111000010010111100100111101010011110101011011111111111000000000000000000000000000 +53.0024 2.649395 +57.0137 0.778087 +63.023 2.750271 +64.0182 2.142056 +65.0261 9.1411 +65.0387 3.548624 +67.0177 0.287903 +67.0416 1.985359 +68.0132 1.313689 +68.9947 3.567612 +68.9971 3.349658 +72.984 0.446847 +75.0104 2.31693 +76.0182 15.688192 +77.0261 0.356159 +77.0386 0.962122 +78.0338 1.120298 +78.0464 5.093482 +79.0178 5.07123 +80.013 0.352862 +81.0135 4.871221 +84.9652 0.317888 +89.0385 2.765983 +91.0541 0.254412 +93.0208 6.626766 +95.0365 1.153971 +95.0491 1.510022 +96.0082 0.5737 +96.0444 1.437617 +96.984 1.734404 +99.0041 0.579983 +104.0131 1.064754 +105.0448 0.562496 +107.0129 2.061434 +108.0371 3.914436 +108.9839 1.684496 +113.0198 1.589833 +113.0386 23.343698 +116.9901 1.261401 +120.037 1.618524 +124.0075 0.339886 +124.0392 0.445951 +126.0464 1.495674 +127.0417 1.056905 +128.0495 3.966792 +128.0621 5.001314 +131.0104 2.863169 +131.0292 3.513285 +132.0181 34.537773 +132.0369 9.950255 +133.0447 2.833648 +136.0075 1.738033 +136.0319 6.440594 +138.0276 3.443411 +138.0338 4.14472 +139.0416 2.534337 +139.054 0.50818 +140.0494 100 +141.0142 1.094926 +141.0572 1.745526 +141.0697 2.000453 +143.0058 0.879107 +143.0105 4.965439 +143.0365 0.597419 +144.0182 7.062105 +144.037 3.545945 +145.0259 1.256906 +146.9805 2.40782 +146.9996 1.301946 +147.0479 1.161734 +148.0075 5.05606 +148.0181 2.709053 +151.0354 8.031693 +152.0024 3.110304 +156.0182 8.264458 +156.0244 0.923605 +156.0443 0.558829 +156.9964 2.991165 +157.0261 1.052774 +157.0322 1.213164 +157.0522 3.726346 +158.0338 3.963013 +158.04 17.119424 +158.9807 2.751872 +159.0164 2.241612 +159.0479 1.396742 +160.0124 0.405986 +160.0319 4.844714 +161.0201 4.205263 +161.0267 0.595598 +162.0276 30.187819 +162.9949 0.321196 +163.023 3.226634 +164.0433 1.057781 +164.9908 1.091877 +166.987 7.399125 +167.0058 5.345984 +168.0012 1.83968 +168.0245 1.186232 +168.0443 3.106893 +168.0565 1.315483 +169.0258 13.030496 +169.0323 6.3069 +169.0521 1.869313 +170.0336 4.379538 +170.04 0.655217 +172.0315 1.238027 +173.051 1.84103 +174.0105 4.817172 +174.9757 0.523421 +174.9869 5.50689 +175.0353 5.119688 +175.0431 1.295978 +176.0022 9.38267 +176.0307 3.528896 +176.9912 4.236532 +177.0384 1.052557 +177.051 5.388922 +178.9869 25.692439 +181.026 3.739888 +182.0338 58.551725 +183.0292 1.926738 +183.0415 3.087797 +184.0519 14.001717 +184.9967 3.530592 +185.0205 1.153005 +186.0159 0.444234 +186.0282 5.189871 +186.0355 1.443152 +186.0548 0.727024 +187.0428 13.969413 +188.0306 1.705528 +188.0507 2.852824 +189.0384 30.378577 +190.0463 3.155699 +190.9868 0.959462 +191.0303 5.296593 +191.041 2.76047 +192.0013 3.164016 +193.0027 0.389806 +193.9738 2.066033 +194.0335 0.43046 +194.9819 1.09082 +195.0416 9.815319 +196.0379 0.53148 +196.0495 0.572262 +196.9959 0.319061 +197.0598 1.334478 +198.0036 0.308968 +198.0351 1.737908 +200.0311 0.405145 +200.044 0.287087 +200.9977 0.529713 +202.0055 1.149234 +203.0132 2.783323 +203.9828 0.920975 +203.9949 4.153912 +205.0029 0.400729 +205.0459 1.132719 +206.0416 2.315406 +207.029 9.872701 +207.0415 2.510076 +208.0369 4.259247 +209.0209 2.404188 +209.0445 0.463232 +209.0574 0.508662 +210.0287 21.275402 +211.012 1.740026 +211.0608 1.877301 +214.9866 0.366647 +215.9946 0.521545 +216.0256 5.885806 +217.0029 1.250763 +217.0461 1.641571 +218.0413 22.984884 +220.9809 0.474114 +222.9769 7.139428 +223.0366 3.862145 +223.047 0.581914 +224.0322 0.453194 +224.9912 4.271556 +225.0403 0.450863 +225.0523 1.327713 +229.0027 1.782785 +232.9979 0.443931 +233.0407 4.713102 +234.0157 0.320441 +235.0238 0.482745 +236.0318 6.680544 +237.0399 2.403297 +238.0473 1.121812 +238.0592 0.478171 +239.9798 0.523519 +243.99 0.379588 +249.0522 1.306631 +252.002 0.729673 +252.0395 0.926445 +256.9979 0.409534 +265.0473 3.663759 +284.9928 0.3015 +300.0042 0.321411 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009928000054060249 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1321 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +57.0346 0.949051 +65.0397 1.03272 +65.9985 32.12295 +66.0349 5.091039 +67.0189 1.467059 +81.0348 0.428763 +81.0712 0.278145 +82.0298 3.637932 +83.0139 0.291067 +83.0503 1.752924 +90.0349 0.313868 +92.0506 5.940225 +93.0346 0.430745 +94.0299 1.394198 +95.0378 0.271994 +95.0502 0.334419 +96.0456 0.446687 +105.0219 0.239891 +106.0298 0.19641 +107.0377 1.05872 +107.0503 1.492307 +108.0216 0.45387 +108.0455 1.92312 +109.0295 15.211475 +110.0248 0.19966 +110.061 0.487611 +118.0299 0.389938 +119.0501 1.141525 +120.0091 10.963627 +120.0455 2.142434 +120.0819 2.38257 +121.0295 0.513101 +121.0534 0.30036 +121.0659 1.279674 +122.0612 0.420507 +123.0817 0.467633 +134.0248 58.838935 +135.0327 3.765865 +135.0452 0.943763 +135.0816 0.373757 +136.0404 1.781539 +137.0607 1.313797 +144.0456 0.335089 +146.0611 0.314702 +147.0325 0.335855 +148.0406 0.503813 +148.0769 0.823143 +149.097 0.246375 +150.0197 0.453837 +150.0558 0.277257 +150.0923 1.363805 +153.0922 2.095631 +160.077 0.416673 +162.0562 4.790484 +163.064 0.240673 +164.0718 1.048682 +165.0795 2.773163 +167.0223 0.902812 +176.1079 0.506824 +178.0873 8.538517 +179.1074 0.247221 +195.1028 2.575922 +196.0985 0.225552 +220.0979 100 +221.118 0.494806 +233.1056 1.576992 +236.0934 0.311856 +248.1294 2.449486 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +89.0382 0.299616 +91.054 0.54896 +103.0539 0.183487 +105.0696 1.943568 +116.0492 19.664534 +117.057 0.868709 +118.0648 1.641414 +119.0489 0.549503 +119.0726 0.513213 +130.0649 0.490424 +131.0726 13.986556 +132.044 0.57254 +132.0804 10.901655 +134.0595 0.83691 +145.0255 2.347246 +146.0596 4.980562 +147.0676 0.74075 +148.0754 0.402652 +161.0465 0.36804 +162.0909 1.773986 +173.0317 1.427981 +174.0544 0.226698 +175.0623 0.678353 +178.0858 0.450825 +186.052 100 +200.0678 0.165579 +206.0807 15.644964 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1183 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +57.9757 1.567593 +60.9753 6.441474 +61.9707 0.47311 +63.9624 1.176943 +65.0146 0.170614 +67.0301 0.122945 +77.9655 14.581847 +78.9734 0.640542 +79.9574 0.655777 +79.9811 0.553476 +91.0302 1.732112 +92.038 14.822621 +93.0458 7.276131 +94.0298 0.589017 +95.0252 0.706859 +105.0584 4.122258 +106.0664 0.267031 +107.0492 0.6565 +108.0329 30.241711 +109.0408 0.578664 +120.9992 0.56714 +123.0022 1.030907 +124.0101 0.268112 +124.994 0.115322 +125.0179 0.490629 +131.0488 0.101083 +131.0615 0.25786 +132.0566 0.201093 +135.0023 1.447665 +149.0052 0.483907 +149.0179 0.641553 +150.013 0.877058 +150.9972 5.621923 +152.9999 0.312758 +154.0662 0.10852 +154.9921 1.210154 +155.0615 0.552214 +156 13.188897 +165.0003 0.222304 +167.0616 0.140517 +169.0203 0.990847 +169.0649 0.265608 +169.0771 0.48272 +170.0725 0.257877 +175.0337 0.186474 +180.069 0.156291 +181.0647 8.604746 +181.0771 7.987629 +182.0724 2.968871 +183.0926 9.393178 +184.0878 0.222649 +189.0491 0.143382 +192.0571 0.501534 +194.0724 5.550996 +195.0802 49.374667 +196.088 48.180944 +198.1036 16.735478 +199.0334 1.25425 +199.0877 1.30827 +200.029 0.558976 +200.0417 0.13539 +210.0672 3.817221 +211.021 0.205603 +216.0598 0.548676 +224.0285 1.086489 +225.0366 0.666506 +226.0444 8.445116 +227.0523 2.284586 +228.0776 0.461365 +242.0394 0.1116 +243.047 2.231443 +244.0549 6.584894 +262.0655 100 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03418000000010579 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0486 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +57.045 1.014544 +58.029 1.420573 +59.013 0.235478 +67.0292 1.92854 +68.0132 1.987115 +69.0085 100 +69.9925 0.208884 +70.0289 1.229954 +71.0241 1.004304 +71.0605 3.453036 +72.0445 1.325248 +81.0084 0.56023 +81.0322 1.000076 +81.0448 1.085938 +82.0289 2.298293 +82.0401 3.460537 +83.0241 25.832782 +84.0319 10.366589 +85.0398 0.182605 +86.0238 2.005954 +87.0191 0.367467 +93.0084 2.503953 +94.0401 1.367517 +96.0195 0.114357 +96.0558 0.105124 +97.0398 12.887551 +98.0238 0.429208 +99.0554 0.577389 +100.0394 4.61578 +107.0115 0.120482 +107.0242 0.196081 +109.0272 3.090442 +109.0396 0.924195 +110.0239 0.103482 +110.035 0.126323 +111.0429 15.310541 +112.0394 0.124165 +118.9911 1.307989 +124.0143 2.880693 +124.0507 6.201226 +125.0344 0.734295 +125.0585 0.165175 +126.0664 1.853866 +127.0503 14.177663 +137.0348 0.548839 +138.0299 1.07672 +138.0664 0.110407 +139.0378 79.204127 +139.0499 14.604233 +140.0455 0.443244 +142.0613 1.011735 +154.0613 10.774399 +155.0693 0.12256 +156.0768 0.156077 +157.0609 14.538768 +165.0409 0.160986 +181.0721 2.809254 +182.0563 6.606735 +218.0233 0.872852 +236.0338 2.40966 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04414799997221053 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1218 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +71.0603 0.419892 +72.0444 100 +139.0056 0.368224 +139.9897 2.03125 +142.0056 0.285811 +166.0167 0.187562 +167.0006 45.363749 +170.0478 0.132588 +176.0215 0.509616 +176.0817 0.823955 +177.0894 0.174869 +194.0924 0.424839 +210.9906 0.530039 +212.0585 2.238763 +222.0792 0.455222 +256.0484 0.294504 +295.1318 0.167635 +339.1216 0.167623 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009928000054060249 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1321 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +57.0345 0.694411 +65.0397 0.235036 +65.9985 9.354218 +66.0349 2.924979 +67.0189 0.268634 +81.0346 0.643355 +81.0709 0.248674 +82.03 0.894204 +83.0139 0.587321 +83.0503 1.718486 +90.9956 0.558271 +92.0506 3.244238 +93.0347 0.311489 +94.0299 0.842477 +95.0378 0.224948 +95.0503 0.318848 +96.0455 0.319968 +107.0377 0.736122 +107.0503 1.323016 +108.0456 2.02561 +109.0295 6.84892 +110.0247 0.207123 +110.0612 1.544955 +112.0767 0.18881 +118.03 0.217228 +119.0502 0.69306 +120.0092 1.733148 +120.0456 0.889915 +120.0819 1.907437 +121.0295 0.173354 +121.0534 0.519999 +121.0659 0.637321 +122.0613 0.595599 +123.0816 1.056796 +134.0248 32.414643 +135.0327 1.072706 +135.0453 0.608856 +135.0815 0.2587 +136.0404 0.996215 +137.0608 0.978284 +144.0455 0.197806 +145.0533 1.04861 +148.0406 0.229809 +148.0771 0.747473 +148.1133 0.216293 +149.0968 0.585614 +150.056 0.28055 +150.0924 2.403412 +151.0639 0.165381 +153.0921 3.908153 +158.0977 0.273586 +160.0771 0.290481 +161.0842 0.150412 +162.0562 3.447578 +162.0921 0.200023 +163.0639 1.379803 +164.0719 2.116731 +165.0796 3.837763 +174.0922 0.31193 +176.1078 1.654816 +178.0873 1.864347 +178.1237 0.654337 +179.1075 0.176491 +180.0668 0.258987 +188.0716 0.292222 +192.1036 0.382054 +195.1028 5.358428 +196.0982 0.245051 +200.108 0.152161 +204.103 0.300468 +206.1186 1.788384 +218.1181 0.310219 +220.098 100 +221.1182 3.280985 +222.1136 0.229409 +233.1057 1.828231 +236.0928 0.892664 +248.1293 24.441519 +250.1449 0.585019 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +50.0153 0.283371 +51.023 0.110666 +63.0229 1.737455 +65.0385 2.834328 +66.0464 0.956273 +71.029 0.840657 +74.0148 0.367183 +75.0039 1.361063 +75.0227 2.901613 +77.0384 0.799781 +78.0462 0.911525 +79.0541 1.125901 +81.0133 0.33027 +89.0383 22.313328 +90.0336 0.986653 +90.0462 5.979456 +91.054 9.613722 +93.0333 0.331514 +95.0101 0.605729 +95.0289 2.3036 +95.0489 1.004381 +99.0038 0.360453 +101.0195 0.119099 +103.054 2.387021 +104.0492 0.707788 +104.0617 0.959818 +105.0446 0.892819 +105.0696 0.603687 +109.0446 0.499 +109.0646 0.10151 +113.0395 5.621369 +115.0414 1.348731 +115.054 0.409302 +116.0492 17.687189 +117.057 7.98329 +118.0648 7.047617 +119.01 0.972117 +119.049 0.656919 +119.0601 0.110003 +123.035 13.97412 +125.0194 7.865776 +128.0491 0.299416 +130.0649 13.55417 +131.0726 8.000904 +132.0441 1.690445 +132.0804 0.984625 +133.0518 0.123353 +134.0598 0.589392 +143.03 0.282012 +145.0256 100 +146.0597 1.373868 +159.0412 0.156161 +161.0468 0.362476 +163.0361 0.113015 +171.0359 0.149234 +173.0317 1.764895 +186.0522 1.440625 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00666799999748946 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0145 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +65.0396 0.343179 +97.0659 3.904668 +129.9944 0.667279 +137.0608 0.539711 +144.9617 100 +145.9894 39.38561 +146.9858 20.91597 +148.0052 1.787751 +164 7.374726 +165.9954 0.403822 +171.9859 8.755933 +176.9989 0.665737 +186.9723 9.577837 +188.9519 3.261817 +189.9965 5.357009 +192.022 0.305689 +212.9754 4.847248 +227.9989 8.255635 + +# SampleName = Tributylamine +# InChI = InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = IMFACGCPASFAPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02586399997994704 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.2216 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000001101110100010000011000000001001000001110001011010110000000000000000000000000000000 +53.0023 0.11955 +57.0699 12.357974 +72.0807 1.434162 +74.0964 21.231934 +86.0963 1.826607 +128.1433 4.841943 +130.159 67.642693 +186.2216 100 + +# SampleName = Tributylamine +# InChI = InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = IMFACGCPASFAPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02586399997994704 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.2216 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000001101110100010000011000000001001000001110001011010110000000000000000000000000000000 +57.0699 3.635938 +72.0807 0.415278 +74.0964 6.651719 +128.1433 1.981393 +130.159 30.825055 +186.2216 100 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04574399997636647 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.9993 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +55.0301 0.153926 +64.0067 1.337636 +65.0145 9.368224 +65.9986 37.190438 +66.0097 100 +68.014 0.16063 +78.0224 2.412223 +79.0177 1.284417 +79.0302 0.290794 +82.0172 0.292359 +92.0255 0.60524 +93.0095 2.500984 +95.025 0.266397 +97.0518 0.147608 +106.0285 0.137216 +107.0126 1.831184 +108.0203 0.727123 +109.0044 0.725309 +110.0121 0.273637 +111.0678 0.556006 +120.0205 0.516337 +120.044 0.467793 +121.0042 0.301043 +121.0156 0.949013 +121.0281 0.29445 +122.012 0.417866 +123.0201 2.690265 +134.0235 0.661792 +135.0313 3.191271 +136.0388 0.411825 +151.0257 0.272255 +163.0262 3.623521 +164.0341 2.668161 +165.0417 0.340614 +179.0575 0.161653 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04533200001333171 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.029 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +65.0387 0.746971 +67.0543 4.262113 +85.0648 0.527647 +144.96 0.259951 +146.9763 0.153557 +171.9714 0.141442 +172.9556 15.629748 +189.9822 100 +201.982 0.472863 +256.0292 56.936683 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011987999926077464 +# MSLevel = MS2 +# IonizedPrecursorMass = 491.0966 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +58.0098 0.381674 +58.9937 21.129995 +61.9705 1.926091 +66.0097 53.129741 +68.9957 41.415679 +71.0051 2.82127 +78.0097 2.124706 +79.0001 73.2549 +79.0176 4.614312 +90.0098 8.770807 +99.0064 2.978057 +100.0078 4.383716 +104.0128 2.783076 +105.9605 0.43605 +106.0047 2.033376 +106.0285 7.601602 +107.0361 0.567829 +111.0112 4.778479 +111.0677 3.772859 +113.0395 0.578124 +118.016 4.67868 +118.0286 0.750997 +120.0443 0.435066 +121.052 0.712256 +124.019 2.366504 +126.011 2.541787 +132.0315 6.333875 +133.0155 1.88896 +133.0395 5.032434 +134.0236 0.630713 +135.0312 0.638427 +136.0628 23.121814 +138.0219 4.891909 +138.0784 10.029153 +139.0062 0.64386 +149.0466 0.492372 +151.0061 5.88515 +152.0138 7.958991 +152.0378 17.141413 +158.0108 1.544685 +160.0264 100 +161.0342 75.195239 +166.0167 0.700161 +166.0734 9.041326 +167.0611 0.815028 +176.0576 8.854273 +196.0072 3.710397 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011987999926077464 +# MSLevel = MS2 +# IonizedPrecursorMass = 491.0966 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +68.9957 0.434392 +138.0784 0.614544 +148.0628 0.263077 +151.006 0.313088 +152.0138 0.588816 +161.0344 1.253786 +166.0734 4.668481 +176.0576 4.531689 +196.0075 13.520362 +196.064 31.74187 +216.0702 22.192758 +236.0764 100 + +# SampleName = Metconazole +# InChI = InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +# InChIKey = XWPZUHJBOLQNMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1524 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001100111100100110011001100110101110111111001010011100111001111011011110111111000000000000000000000000000 +59.0493 0.426944 +67.0544 0.245117 +69.0701 0.315875 +70.04 100 +79.0543 0.173353 +81.0698 0.323384 +89.0384 0.157484 +91.0541 0.180777 +93.0699 0.182814 +95.0855 1.542044 +107.0855 0.30746 +125.0153 14.451236 +128.0618 0.221327 +139.0308 0.754275 +142.0777 0.578682 +151.0309 0.558156 +156.0933 0.149524 +163.0309 0.524016 +165.0464 0.156846 +177.0466 0.787248 +191.0625 0.23078 + +# SampleName = 2-Aminoheptane +# InChI = InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 +# InChIKey = VSRBKQFNFZQRBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010001001101110100010000001000000000000000001110100011010110000000000000000000000000000000 +53.0023 0.241451 +55.0543 0.159967 +57.07 100 +71.0855 0.433225 +116.1434 8.988341 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03418000000010579 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0486 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +139.0377 0.213512 +154.0606 0.311693 +156.0762 0.675396 +182.056 2.02516 +199.0827 18.705804 +218.0233 1.685677 +236.0339 2.639969 +261.0292 21.744937 +279.0397 100 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03418000000010579 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0486 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +69.0083 0.529409 +69.0449 0.11098 +83.024 0.518829 +97.0398 0.667096 +124.0507 2.92761 +126.0663 0.840841 +127.0379 0.350996 +127.0503 2.389034 +139.0378 3.273204 +142.0614 3.402387 +154.0613 11.599382 +155.0685 0.489151 +156.0768 0.952519 +157.0613 0.10168 +181.0722 1.131362 +182.0563 6.001285 +199.0828 7.041883 +202.9992 0.123249 +218.0233 58.720521 +236.034 94.107938 +238.0381 0.131346 +250.0497 0.148176 +261.0292 100 +279.0398 38.115669 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03418000000010579 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0486 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +57.045 0.60085 +58.029 0.458601 +67.0292 0.56218 +68.0132 0.403525 +69.0085 26.360253 +69.9925 0.127917 +70.0289 0.571093 +71.0241 0.114637 +71.0605 1.521693 +72.0445 0.754684 +81.0084 0.169713 +81.0448 0.17578 +82.0289 0.633266 +82.0401 1.159754 +83.0241 10.938224 +84.0319 4.381637 +84.0446 0.741092 +85.0398 0.119833 +86.0238 1.057045 +87.019 0.112607 +93.0084 0.3285 +94.0401 0.837628 +97.0398 14.043696 +99.0555 0.488656 +100.0395 3.291255 +109.0273 1.927334 +109.0397 0.306114 +111.0429 8.760875 +112.0393 0.503805 +118.991 0.807221 +122.0353 0.160916 +124.0142 1.061703 +124.0507 17.937262 +125.0347 0.593383 +126.0664 2.815571 +127.0504 21.994003 +138.03 0.801062 +139.0378 100 +139.0494 6.213819 +140.0454 0.351846 +141.0658 0.318781 +142.0613 5.616078 +154.0613 24.870325 +155.069 0.425108 +156.0771 0.697548 +157.061 10.726537 +161.9856 0.142927 +181.0723 5.239958 +182.0563 12.502268 +218.0233 6.759285 +236.034 22.049857 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011987999926077464 +# MSLevel = MS2 +# IonizedPrecursorMass = 491.0966 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +61.9706 0.102164 +66.0096 1.052949 +68.9957 2.833809 +78.0097 0.135086 +79.0001 0.200992 +105.9605 0.151502 +106.0049 0.149314 +106.0286 0.122605 +107.0363 0.513524 +111.0111 0.779541 +121.0521 0.719087 +124.0191 0.435629 +126.011 0.669098 +128.0629 1.073319 +133.0394 0.861669 +134.0234 0.136169 +135.0313 0.532096 +136.0627 0.547154 +138.0785 5.259824 +147.0313 0.137499 +148.039 0.840849 +148.0628 4.292831 +149.0467 0.685446 +151.0061 4.04291 +152.0139 6.824628 +153.0216 0.109219 +160.0265 1.147221 +161.0343 27.507179 +166.0733 24.455545 +167.0611 1.293123 +169.0531 1.762988 +176.0576 51.70702 +181.0405 1.386403 +196.0078 16.674553 +196.0641 100 +216.0701 22.279108 +236.0764 31.327481 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006540000015320402 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0665 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +65.0387 0.100224 +67.0543 0.214376 +70.04 91.074899 +83.0491 0.319509 +101.0153 0.272244 +103.031 0.105487 +113.0153 0.404625 +125.0152 19.272954 +139.0309 1.635801 +142.0778 0.224048 +143.0856 0.177243 +144.0934 0.202871 +149.0153 0.250851 +151.031 1.648878 +153.0699 0.703671 +154.0777 0.971447 +155.0259 0.349018 +158.9764 0.587482 +163.0308 0.500473 +165.0466 0.321341 +177.0466 0.909637 +179.0621 0.512648 +189.0467 3.998138 +196.9921 0.334549 +225.0231 0.64509 +294.0562 0.116983 +312.0666 100 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.0000000467443897E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0309 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0036 3.071883 +64.0193 0.612365 +90.0349 34.456447 +91.0302 0.384309 +118.0411 100 +162.0309 4.090971 + +# SampleName = Vildagliptin +# InChI = InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1 +# InChIKey = SYOKIDBDQMKNDQ-XWTIBIIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04695999996329192 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.202 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000010000000000001000000001000100110100000110011100110011000011100001100110001111011100011100110101101111111111010111000000000000000000000000000 +70.065 0.323854 +93.0699 0.309242 +95.0493 0.161767 +97.0759 0.812287 +127.0865 0.510206 +151.1116 2.241733 +154.0975 41.419228 +304.2021 100 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04414799997221053 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1218 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +56.0133 0.961269 +61.9793 0.182361 +71.0604 0.530979 +72.0444 100 +76.0181 2.592055 +78.0338 0.319824 +79.029 0.229985 +84.9839 0.475396 +103.0291 0.427648 +104.0369 0.630328 +105.0447 0.440648 +111.9948 4.866349 +112.99 0.27887 +114.0104 0.193682 +120.032 0.125805 +123.9948 0.39164 +130.0053 0.716078 +131.0237 0.322622 +132.0317 0.731416 +139.0057 2.354343 +139.9897 12.869942 +167.0006 2.069459 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.0000000467443897E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0309 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0035 0.576155 +64.0192 0.126564 +90.0349 16.323105 +91.0302 0.245292 +118.0411 100 +162.031 14.68778 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.0000000467443897E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0309 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0035 0.125948 +90.0349 6.863507 +91.0301 0.104391 +118.0411 100 +162.031 55.220328 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03418000000010579 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.0486 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +57.045 1.201099 +58.029 1.368211 +67.0293 1.71716 +68.0132 2.371228 +69.0085 100 +69.9923 0.111364 +70.0289 1.199871 +71.0241 1.14421 +71.0605 2.849346 +72.0445 0.835599 +81.0084 0.414189 +81.0322 1.283936 +81.0448 1.474683 +82.0289 2.445923 +82.0401 2.767807 +83.0241 20.882317 +84.0319 3.894355 +85.0398 0.126313 +86.0238 0.696184 +93.0084 4.424773 +94.0401 0.821088 +95.0241 0.347966 +96.0193 0.387718 +96.0557 0.145601 +97.0398 3.440222 +98.0238 0.829147 +99.0556 0.102107 +100.0394 2.198636 +107.0116 0.109682 +107.0242 0.286236 +109.0273 1.378999 +109.0398 1.263437 +110.0238 0.109575 +110.0352 0.139769 +111.0429 5.91694 +118.9911 0.516551 +124.0143 1.444243 +124.0507 0.876704 +125.0347 0.144652 +125.0584 0.117036 +126.0666 0.537226 +127.0503 3.369711 +137.0348 0.51298 +138.0299 0.673389 +139.0378 14.894634 +139.0502 7.608709 +140.0454 0.480944 +154.0613 3.263765 +157.0609 4.360752 +165.0408 0.115919 +181.0724 0.40291 +182.0565 1.11503 + +# SampleName = 1-(Methoxymethyl)-1H-benzotriazole +# InChI = InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 +# InChIKey = QEIXBXXKTUNWDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0818 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000100001010110010010000001111100110001000111100101001110111000100000011000101000101001011110111111000000000000000000000000000 +50.0151 1.427552 +51.023 5.362439 +53.0386 16.807234 +55.0178 0.889993 +65.0386 6.186541 +66.0464 0.425426 +77.0386 36.909099 +78.0339 1.537444 +78.0464 9.056467 +79.0543 40.303387 +80.0497 0.325811 +81.0335 1.367624 +91.0417 5.617661 +91.0545 0.303266 +93.0573 2.97078 +94.0412 0.370303 +95.0492 58.663677 +96.0445 1.825123 +104.0495 13.252307 +105.0448 32.260526 +106.0652 26.88562 +119.0475 0.22055 +120.0445 8.793637 +121.0524 0.563089 +132.0558 4.637012 +134.0713 100 +164.0817 0.321227 + +# SampleName = Vildagliptin +# InChI = InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1 +# InChIKey = SYOKIDBDQMKNDQ-XWTIBIIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04695999996329192 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.202 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000010000000000001000000001000100110100000110011100110011000011100001100110001111011100011100110101101111111111010111000000000000000000000000000 +55.0292 0.600599 +59.0492 3.104544 +67.0542 1.490895 +69.0335 0.550569 +69.0699 0.137333 +70.0651 22.326085 +71.0492 0.166518 +77.0385 1.112318 +79.0542 2.264581 +81.0699 5.78519 +83.0492 0.134596 +91.0542 8.75788 +93.0699 66.168498 +95.0491 33.039722 +97.076 100 +105.0448 1.37713 +105.0699 3.985815 +107.0856 19.184797 +109.0648 9.189025 +109.1011 0.923719 +119.0603 0.107409 +123.1168 0.975327 +127.0866 1.329525 +133.1012 8.566213 +151.1118 15.44109 +154.0976 10.48091 + +# SampleName = 1-(Methoxymethyl)-1H-benzotriazole +# InChI = InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 +# InChIKey = QEIXBXXKTUNWDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0818 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000100001010110010010000001111100110001000111100101001110111000100000011000101000101001011110111111000000000000000000000000000 +50.0152 22.929734 +51.023 100 +52.0183 6.629877 +52.0308 1.110777 +53.0386 9.984569 +54.0464 2.090013 +62.0151 0.619897 +63.023 18.970137 +64.0308 13.375616 +65.026 5.853783 +65.0386 11.158549 +66.0464 1.310853 +75.0229 1.267934 +76.0184 0.59213 +77.0386 38.48314 +78.0339 6.224636 +78.0465 9.761186 +79.0543 2.11254 +80.0494 0.533051 +91.0418 19.384205 +92.0495 2.568829 +93.0336 0.651516 +95.0492 33.704256 +96.0447 0.612544 +105.0448 16.771975 +120.0445 3.11531 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04414799997221053 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1218 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +56.0132 0.185156 +71.0604 0.593754 +72.0443 100 +76.018 0.158985 +105.0447 0.346591 +111.9948 0.471084 +114.0104 0.279962 +123.9947 0.226641 +130.0054 0.1458 +131.0239 0.25639 +132.0318 0.373837 +139.0057 1.696822 +139.9896 9.118438 +142.0054 0.159994 +166.0167 0.583433 +167.0006 22.856449 +176.0215 0.507066 +176.0817 0.632503 +177.0896 0.147133 +194.0923 0.166536 + +# SampleName = Tributylamine +# InChI = InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = IMFACGCPASFAPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02586399997994704 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.2216 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000001101110100010000011000000001001000001110001011010110000000000000000000000000000000 +53.0023 6.255747 +53.9975 0.775248 +57.0699 100 +72.0807 8.84426 +74.0964 52.664365 +78.0086 0.925121 +86.0964 11.12782 +128.1434 6.041279 +130.159 53.094057 +186.2216 13.097031 + +# SampleName = Melamine +# InChI = InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9) +# InChIKey = JDSHMPZPIAZGSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02980799999363626 +# MSLevel = MS2 +# IonizedPrecursorMass = 127.0727 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000000000000000010000000100000000000011110000000010100010000100000101100001010010101000000000000000000000000000 +60.0557 0.894993 +68.0243 0.846903 +85.0509 17.471707 +110.0461 0.646832 +127.0727 100 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007852000010188931 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.1073 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +65.9985 0.47863 +101.0143 0.283529 +102.0224 3.286886 +130.0173 24.858491 +137.9991 2.140064 +138.9831 0.637627 +163.9883 0.500529 +164.9861 100 +165.9939 71.318363 +178.0176 0.354914 +191.9975 0.37001 +192.0339 0.334153 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007852000010188931 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.1073 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +102.0224 1.622103 +130.0172 4.885589 +137.9989 0.395043 +164.9861 100 +165.9939 78.416178 +167.0119 0.328634 +192.0336 0.234128 +210.0436 1.276984 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04760000001624576 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0455 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0151 0.345378 +51.0229 0.318241 +52.0181 0.640883 +53.0386 12.588862 +54.0338 1.185914 +55.0178 0.409408 +57.0335 0.101609 +62.015 0.133902 +63.0229 11.428177 +64.0182 0.269684 +65.0386 52.312328 +66.0338 0.466916 +67.0178 0.759695 +68.0131 4.949915 +68.0495 0.71438 +78.0338 1.887163 +79.0417 0.325749 +80.0494 92.3447 +81.0335 10.153904 +90.0339 28.125914 +91.0415 0.442786 +92.0495 7.585857 +93.0334 0.218048 +94.0288 0.122551 +96.0443 1.496814 +106.0288 7.412595 +107.0366 1.464667 +108.0444 65.574837 +109.0284 0.684865 +118.0287 7.334033 +118.0399 14.392978 +119.0128 0.46504 +119.0477 0.814145 +120.0556 3.947158 +124.0393 5.240483 +134.0238 0.224517 +136.0393 5.654877 +136.0503 0.653764 +146.0349 1.444597 +146.0458 0.385366 +151.0378 0.249034 +164.0454 100 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006540000015320402 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0665 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +63.023 0.291457 +65.0387 0.9672 +67.0544 0.394588 +70.04 100 +74.9996 0.471516 +77.0386 0.2235 +89.0386 4.554343 +90.0464 0.942438 +91.0542 0.356756 +95.049 0.315992 +98.9997 1.82563 +102.0466 0.367378 +103.0543 3.010879 +105.0448 0.198844 +113.0155 0.171733 +115.0543 2.226594 +116.0621 2.748851 +125.0153 64.025516 +128.062 1.364064 +129.0699 1.277305 +130.0779 0.441175 +137.0154 0.472583 +139.0309 0.875449 +141.0699 1.459374 +142.0778 2.022022 +143.0607 0.105134 +149.0153 0.847679 +151.0312 0.53602 +152.062 1.308666 +153.07 3.059254 +154.0777 2.177269 +155.0604 0.333607 +155.0856 0.338001 +158.9761 0.475502 +162.023 0.653519 +163.0312 0.205271 +189.0466 0.18254 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011987999926077464 +# MSLevel = MS2 +# IonizedPrecursorMass = 491.0966 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +58.9939 0.636347 +61.9707 0.572873 +66.0097 4.473532 +68.9957 7.88711 +71.0051 1.123267 +78.0098 0.238185 +79.0001 4.362178 +90.0099 0.72828 +99.0063 0.263403 +100.0077 1.307255 +104.013 0.270132 +105.9605 0.93718 +106.0046 1.056605 +106.0284 1.084363 +107.0363 0.921017 +111.0112 2.255997 +111.0676 1.584221 +118.0162 0.188169 +118.0285 0.1548 +120.0441 0.277595 +121.0521 1.647396 +123.0113 0.531219 +124.019 1.205673 +126.0108 1.773678 +128.063 2.170004 +132.0315 0.634194 +133.0155 0.240222 +133.0394 3.9468 +134.0234 0.714767 +135.0314 0.870173 +136.0628 2.676853 +138.0222 0.632693 +138.0785 10.730552 +147.0313 0.623715 +148.0391 1.497276 +148.0629 6.018619 +149.0469 1.279849 +151.0061 7.109382 +152.0139 10.988667 +152.0378 3.294958 +153.0218 0.283017 +160.0265 11.592635 +161.0343 100 +166.0733 30.905986 +167.0612 4.730111 +168.0689 0.257888 +169.0531 2.930127 +176.0576 76.20039 +181.0406 2.528565 +196.0074 14.298781 +196.064 41.742216 +216.0701 3.811578 +236.0767 2.484341 + +# SampleName = Tetraglyme +# InChI = InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +# InChIKey = ZUHZGEOKBKGPSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.154 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001010000011010001010101100010000000000000000000000000000 +53.0021 1.340931 +59.0492 100 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +63.0228 0.691941 +65.0385 1.035698 +66.0463 0.521923 +71.029 0.294606 +74.015 0.129738 +75.0039 0.253395 +75.0226 0.622324 +77.0382 0.386773 +78.0462 0.364257 +79.054 1.051791 +89.0383 11.404778 +90.0336 0.302462 +90.0461 3.16497 +91.054 6.873544 +95.0101 0.234812 +95.0287 0.638184 +95.0488 0.563127 +101.0195 0.350538 +103.054 1.54784 +104.0492 0.353632 +104.0618 0.828797 +105.0444 0.297524 +105.0696 1.342068 +109.0445 0.303857 +109.0645 0.126437 +113.0394 1.956011 +115.0414 0.765301 +115.054 0.452616 +116.0492 19.38463 +117.057 7.232608 +118.0648 6.8465 +119.01 0.10755 +119.0489 1.002857 +123.0349 3.591876 +125.0194 2.148901 +128.0493 0.263743 +130.0648 9.77842 +131.0726 12.823089 +132.044 1.779527 +132.0804 1.874674 +133.0518 0.218493 +134.0597 0.600269 +143.0299 0.109379 +143.0359 0.109038 +145.0256 100 +146.0595 2.127919 +147.0674 0.233472 +159.041 0.203004 +161.0466 0.953188 +163.036 0.930772 +173.0316 7.007197 +186.052 7.377669 + +# SampleName = 1-(Methoxymethyl)-1H-benzotriazole +# InChI = InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 +# InChIKey = QEIXBXXKTUNWDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0818 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000100001010110010010000001111100110001000111100101001110111000100000011000101000101001011110111111000000000000000000000000000 +53.0386 0.248 +77.0385 0.820678 +79.0542 0.263285 +91.0416 0.181357 +91.0543 0.192278 +93.0574 0.599523 +95.0492 0.868628 +104.0495 15.740943 +105.0448 0.481921 +106.0652 0.686295 +108.0809 0.251754 +118.0652 0.234218 +120.0445 0.560947 +121.0523 3.810258 +132.0557 35.297424 +134.0713 100 +136.0759 0.227078 +164.082 59.70283 + +# SampleName = 1-(Methoxymethyl)-1H-benzotriazole +# InChI = InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 +# InChIKey = QEIXBXXKTUNWDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0818 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000100001010110010010000001111100110001000111100101001110111000100000011000101000101001011110111111000000000000000000000000000 +50.015 0.176012 +51.0229 0.680936 +53.0386 4.629003 +55.0178 0.122668 +65.0386 1.784349 +77.0386 13.02266 +78.0339 0.134074 +78.0464 2.31994 +79.0543 15.370799 +80.0497 0.108833 +81.0335 0.525947 +91.0417 0.910588 +91.0543 0.629886 +93.0575 1.341771 +94.0415 0.537567 +95.0492 19.245713 +96.0444 0.441305 +104.0495 12.167833 +105.0448 10.084128 +106.0652 13.552167 +109.0647 0.113014 +119.0477 0.119989 +120.0445 4.249747 +121.0524 1.446426 +132.0558 10.809465 +134.0714 100 +164.0822 0.840872 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007852000010188931 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.1073 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +102.0222 0.309172 +130.0172 0.351123 +163.9884 0.42882 +164.9861 96.813838 +165.9938 100 +167.0119 0.457469 +210.044 49.811133 +254.0334 0.251801 +337.1075 32.297075 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04760000001624576 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0455 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0151 2.709726 +51.0229 4.173957 +52.0182 4.898029 +52.0307 0.327399 +53.0022 4.21449 +53.0386 76.183192 +53.9975 0.730798 +54.0338 4.3414 +54.0464 0.678536 +55.0179 2.943029 +57.0334 0.132049 +61.0072 0.892333 +62.0151 5.029179 +63.0229 100 +64.0182 12.150814 +64.0307 3.881559 +65.0386 89.870799 +66.0338 1.8402 +67.0178 0.95628 +67.029 0.180973 +67.9893 1.25342 +68.0131 18.610195 +68.9971 0.638354 +76.0181 1.429242 +78.0338 6.645463 +79.0178 0.733116 +79.0416 2.889253 +80.0494 80.435545 +81.0335 38.813109 +82.0287 1.495204 +89.026 0.718236 +90.0338 35.084399 +91.0291 0.779004 +91.0416 5.947248 +92.0494 2.930468 +94.0287 0.22383 +96.0443 2.995928 +106.0287 3.209891 +107.0366 1.213303 +108.0443 29.477284 +118.0287 4.474736 +118.0399 30.89237 +119.0478 14.641742 +120.0555 1.631881 +124.0393 1.709478 +134.0349 0.282287 +136.0393 0.196057 +136.0505 0.856491 +146.0347 0.244635 +146.0463 0.551701 +151.0376 3.836943 +164.0454 2.640259 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007852000010188931 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.1073 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +65.9985 4.390578 +74.0035 0.565566 +101.0145 2.69382 +102.0224 9.678617 +103.0063 0.788257 +130.0172 62.267566 +137.9988 3.326542 +138.983 3.587411 +164.986 100 +165.9939 61.92575 +191.9976 1.718463 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +63.0228 0.392039 +65.0385 0.595751 +66.0463 0.12462 +74.0149 0.122736 +75.0226 0.16533 +77.0384 0.357501 +78.0462 0.138956 +79.054 1.014805 +89.0383 6.889172 +90.0462 1.842824 +91.054 8.146604 +95.0286 0.137216 +95.0489 0.463527 +101.0195 0.700432 +103.0539 1.464901 +104.0493 0.160686 +104.0618 0.811901 +105.0445 0.355704 +105.0697 2.783635 +109.0446 0.401434 +109.0645 0.380899 +113.0395 0.330335 +115.0413 0.176127 +115.0539 0.897036 +116.0492 32.234263 +117.057 9.604861 +118.0648 9.650785 +119.0489 2.129285 +119.0601 0.182511 +119.0726 0.163657 +121.0259 0.10563 +123.035 0.779623 +125.0196 0.771575 +128.049 0.375226 +130.0649 8.285877 +131.0726 27.089123 +132.044 2.865982 +132.0804 6.620673 +133.0516 0.340538 +134.0597 1.422287 +143.03 0.600529 +144.044 0.11996 +145.0256 100 +146.0596 6.03156 +147.0675 1.444061 +148.0753 0.345539 +159.0412 0.449667 +161.0467 2.137932 +163.036 2.785894 +173.0317 21.297094 +178.0856 0.139449 +186.0521 51.174509 +206.0808 0.173057 + +# SampleName = Rimantadine +# InChI = InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 +# InChIKey = UBCHPRBFMUDMNC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000001000000000010001000000100010000010000010000000000000000100101100011010110101000000000000000000000000000 +67.054 0.319081 +69.0698 0.128119 +81.0698 3.680267 +91.0539 0.108249 +93.0696 0.52154 +95.0853 0.286739 +107.0854 0.855778 +121.1011 0.587846 +135.1167 0.604531 +163.1481 100 +180.1746 88.428595 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04533200001333171 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.029 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +65.0387 1.841134 +67.0543 8.866379 +85.0648 0.487623 +144.9601 0.24256 +146.9763 1.347622 +158.9761 0.134716 +171.9715 0.254369 +172.9556 29.444446 +189.9821 100 +201.9816 0.259937 +256.0292 10.539519 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00666799999748946 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0145 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +65.0397 0.185417 +97.0659 0.74018 +144.9617 100 +145.9894 8.895405 +146.9858 4.307338 +148.0049 0.383228 +158.9772 0.185229 +164.0001 4.904176 +171.986 1.62555 +176.9986 0.36991 +186.9723 14.024815 +188.9517 2.968095 +189.9965 5.975733 +192.0217 0.217705 +208.0073 0.208414 +212.9754 8.814192 +227.9989 40.399657 +254.0143 0.514838 + +# SampleName = Oxyfluorfen +# InChI = InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 +# InChIKey = OQMBBFQZGJFLBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617199999756849 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 200 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001010000110000001100110100111000010010111100100111101010011110101011011111111111000000000000000000000000000 +53.0024 2.072561 +64.0183 0.447859 +65.0261 5.537935 +65.0386 0.956225 +67.0178 0.308501 +67.0417 0.318132 +68.0132 0.307776 +68.9947 1.378961 +68.9971 1.55243 +75.0104 0.276552 +76.0182 13.139818 +77.0261 0.443471 +78.0339 1.013097 +78.0464 1.694664 +79.0178 2.480864 +80.0128 0.26511 +88.9788 0.293069 +89.0385 0.236856 +93.0209 16.093903 +93.9924 0.561257 +94.0288 0.354177 +95.0366 1.025076 +96.008 1.442785 +96.0445 0.31155 +104.013 0.373953 +107.0129 3.030578 +113.0386 0.366342 +120.0079 0.577253 +124.0393 2.661118 +128.0494 1.047515 +131.0103 0.296762 +132.0181 12.128932 +136.0317 0.402157 +140.0494 66.061163 +144.0181 1.318071 +144.037 1.597363 +146.9809 0.284037 +148.0073 1.518532 +149.0152 1.203739 +151.0358 0.309418 +152.0024 1.792372 +156.0181 1.592228 +156.0442 1.291152 +156.9964 0.407527 +157.0256 0.502872 +157.0519 0.353158 +158.0338 1.406343 +158.0399 12.183199 +158.9808 0.383219 +159.0478 0.57521 +160.0132 0.487692 +160.0319 0.287296 +161.0201 0.550371 +162.0275 3.386352 +162.9944 0.302127 +163.0232 0.31478 +164.0434 0.277288 +164.9915 2.557375 +166.987 18.893368 +167.0057 2.434027 +168.001 1.874451 +168.0242 0.347472 +168.0444 5.007157 +169.0257 1.646485 +169.0322 2.589332 +170.0337 5.690417 +172.0317 5.058949 +174.0104 6.732516 +174.9756 0.295283 +174.9869 5.775508 +175.0184 3.016643 +176.0022 12.019295 +176.0306 2.18386 +176.9912 7.00686 +176.9988 0.409479 +177.0384 1.355112 +177.051 1.454475 +178.9869 30.951774 +180.0131 0.451694 +181.026 1.937237 +182.022 2.473878 +182.0337 25.313047 +183.0416 1.571292 +184.052 11.882424 +184.9964 1.473859 +186.0286 5.780425 +186.0355 0.483934 +186.0551 2.353484 +187.0428 30.535522 +188.0306 2.428178 +189.0384 49.368456 +190.0465 1.798105 +190.9868 2.442919 +191.013 0.522548 +191.0301 0.34665 +192.0012 3.83336 +193.003 1.815273 +193.9987 0.255789 +194.9822 2.411451 +195.0418 3.243394 +195.9897 0.457716 +196.9965 0.436482 +197.0207 1.044208 +197.0447 3.57583 +197.0591 1.459567 +197.9916 1.0585 +198.0041 0.559195 +198.0351 7.363338 +199.0365 0.400261 +200.0443 1.290183 +200.9978 5.218656 +201.9859 0.360575 +203.0132 39.238739 +203.9829 1.771501 +203.994 2.870519 +204.0216 4.975195 +205.0025 1.375353 +205.0336 2.120042 +205.9983 0.43093 +206.0208 1.361029 +206.0415 3.154869 +207.0124 1.590666 +207.0291 15.925401 +208.0369 7.373097 +209.0447 7.665207 +209.0572 1.252774 +210.0168 3.906612 +210.0287 53.710492 +211.0121 0.478878 +211.024 1.484157 +211.0603 1.529922 +212.0324 0.353297 +212.9924 1.83959 +214.9873 0.331258 +216.0256 4.320356 +216.0371 1.242392 +217.0028 11.991961 +217.0334 3.774143 +217.9983 3.646918 +218.0413 33.156025 +219.0081 0.425328 +220.9813 1.413549 +221.9927 1.092939 +222.0118 1.868875 +222.9769 29.100355 +223.0365 17.224292 +224.0076 3.531346 +224.0317 2.318494 +224.9913 9.121011 +225.0285 0.556243 +225.0396 8.294865 +225.0521 3.599204 +229.0028 1.015177 +229.035 0.444821 +230.0107 4.470997 +231.9961 1.739759 +232.998 2.785549 +233.0408 10.142026 +234.0162 0.406477 +235.024 11.625989 +236.0318 13.441504 +237.0396 100 +238.0473 11.637839 +238.0598 2.215694 +239.0548 0.357738 +239.9799 0.367474 +240.002 0.930559 +240.0265 0.290613 +241.9977 5.155536 +245.9929 18.470051 +249.0235 1.197664 +249.0521 1.587656 +249.9867 4.354676 +251.0312 2.47814 +252.0023 15.278388 +252.0272 2.245145 +252.039 0.938017 +253.0345 2.545047 +253.0469 18.68908 +254.0421 2.383381 +256.9973 0.376275 +258.0051 0.479466 +260.0084 0.484645 +263.0428 2.524849 +265.0471 4.448295 +266.055 1.194733 +267.997 0.427004 +269.9931 3.303871 +271.0006 2.206727 +272.0086 1.135763 +272.9922 1.362731 +274.024 5.321475 +279.997 0.923202 +282.0375 1.657967 +284.9925 2.256913 +286.0003 4.659521 +288.0029 0.340946 +297.9879 3.378339 +300.0034 18.000003 +301.0238 17.318557 + +# SampleName = Simvastatin +# InChI = InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = RYMZZMVNJRMUDD-HGQWONQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.160000119351025E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 419.2792 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000010100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +65.0384 1.917967 +67.0541 9.649689 +68.997 1.705628 +69.0333 0.521565 +69.0698 4.820073 +71.0127 2.042831 +71.049 1.202237 +71.0854 1.072401 +77.0384 1.47548 +79.0541 32.852859 +81.0697 27.545975 +83.049 6.468046 +85.0646 1.863429 +89.0232 0.423006 +91.0541 22.038101 +93.0697 14.833852 +95.049 5.288777 +95.0854 5.248662 +97.0647 2.912816 +103.054 1.875864 +105.0445 2.083498 +105.0697 41.473035 +107.0854 10.558728 +109.0646 2.36975 +109.1009 1.031813 +115.0541 4.575952 +116.0618 2.384453 +117.0696 13.286711 +118.0777 0.239646 +119.0853 20.38309 +121.0645 0.415772 +121.1009 2.369469 +123.0802 0.471403 +128.0618 24.271523 +129.0696 18.346615 +130.0776 7.115811 +131.0853 42.497509 +133.0646 0.469682 +133.101 4.131081 +135.0799 0.315537 +141.0696 10.910134 +142.0776 24.831819 +143.0854 100 +144.0932 12.079964 +145.0646 1.564386 +145.101 30.807492 +147.0801 0.975879 +147.1167 1.109339 +149.0961 1.046946 +153.0697 3.757561 +154.0776 6.658041 +155.0603 2.231268 +155.0853 23.251121 +156.0932 15.306159 +157.101 23.672017 +158.1088 17.537216 +159.1166 18.648196 +160.1246 0.379946 +161.0957 0.357072 +165.0698 1.931346 +166.0777 1.220526 +167.0852 3.346023 +168.0931 8.711222 +169.1009 31.251315 +170.1086 2.205831 +171.1166 15.818227 +173.1322 20.013972 +178.0774 1.539303 +179.0853 3.023562 +180.0932 1.047358 +181.1009 8.25494 +182.1089 3.813912 +183.1167 16.428621 +184.1246 2.232875 +185.1323 1.730262 +191.0858 0.347198 +192.093 2.579259 +193.1011 4.118905 +194.1088 1.294191 +195.1167 3.491066 +196.1245 2.488596 +197.1321 5.473491 +198.1401 0.391928 +199.1479 12.620864 +201.1636 0.43354 +205.1012 1.705563 +206.1089 0.476159 +207.1166 2.180448 +208.1245 1.426048 +209.1324 0.941847 +210.1402 2.65729 +211.111 0.504428 +211.148 1.358248 +219.116 2.131866 +221.1321 0.458043 +223.1479 3.269146 +225.1636 5.796262 +234.1403 0.391627 + +# SampleName = Monolinuron +# InChI = InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = LKJPSUCKSLORMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01872800001478936 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0582 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000010000000001000001110000001100110010100001000010101000000111000000101000111100101111111111000000000000000000000000000 +58.0288 0.313216 +60.0444 5.307261 +62.0601 4.047744 +63.0227 0.433514 +65.0385 0.259005 +72.9838 0.940389 +81.0334 0.287958 +90.0337 4.262376 +91.0415 1.918364 +92.0494 0.540884 +93.0572 0.581698 +98.9995 40.99377 +100.0073 0.436535 +105.0444 0.120033 +106.065 0.516828 +108.0442 0.275899 +119.0602 11.316515 +120.0442 0.109374 +120.068 1.306172 +126.0104 100 +127.0181 46.000268 +131.0603 0.949164 +133.0394 0.100952 +140.0259 0.575693 +141.0212 0.395975 +141.0336 0.482619 +143.0131 0.215176 +147.0551 7.355335 +148.0629 32.717739 +154.0052 0.480024 +155.0368 0.125688 +168.0082 0.356168 +183.0318 6.188615 + +# SampleName = Torsemide +# InChI = InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +# InChIKey = NGBFQHCMQULJNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035500000024057954 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1183 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000011000100000101000001010100101100100101000111111011000000110000100111001000100010100001010110101000110101110101101110111100001111111111000000000000000000000000000 +56.9804 0.558224 +57.9757 11.005218 +60.9753 13.265446 +61.9706 3.15683 +63.9624 4.486729 +65.0145 2.398514 +66.0349 0.47099 +67.0302 0.307323 +68.0142 0.315129 +77.9655 71.034776 +78.9733 7.998055 +79.9574 0.594652 +79.9812 2.505077 +90.035 0.307331 +91.0302 11.639947 +92.038 46.289247 +93.0459 14.450485 +93.9604 0.326921 +94.0299 1.97781 +95.0251 1.477879 +96.9992 1.107396 +105.0584 12.717446 +106.0663 1.526689 +107.0489 4.960451 +108.0329 68.534616 +109.0407 1.368615 +117.0457 0.2555 +118.0412 0.48589 +120.9993 1.32088 +123.0023 2.515628 +124.0101 2.381118 +124.9942 0.464616 +125.0179 1.965591 +130.0662 0.631959 +131.0489 1.768362 +132.0567 1.22681 +135.0024 3.195556 +149.0052 1.850204 +149.0179 0.97197 +150.0132 1.590017 +150.9972 11.194686 +153.0002 1.557332 +154.0661 0.517079 +154.992 2.727368 +155.0614 2.917767 +156 9.971961 +165.0003 0.324353 +167.0616 1.007264 +168.0568 0.614093 +169.02 0.624738 +169.0646 1.289471 +169.0772 1.965999 +170.0724 1.842263 +175.0335 0.326103 +180.0566 0.332324 +180.0692 1.418541 +181.0649 20.694766 +181.0771 54.603774 +182.0724 7.397673 +183.0926 36.282051 +189.049 0.337057 +192.0569 3.078212 +193.0648 0.351201 +194.0723 10.907886 +195.0801 100 +196.0879 57.385507 +197.0721 0.627389 +198.1036 24.620381 +199.0334 5.085042 +199.0875 2.992295 +200.0289 1.933226 +200.0414 1.068666 +210.0672 5.937696 +211.0209 0.389257 +224.029 2.225857 +225.0368 2.382621 +226.0444 11.663212 +227.0524 3.079244 +228.0775 0.316028 +242.0397 0.557386 +243.0472 4.213116 +244.0547 3.583073 +262.0655 27.811882 + +# SampleName = Monolinuron +# InChI = InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = LKJPSUCKSLORMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01872800001478936 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0582 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000010000000001000001110000001100110010100001000010101000000111000000101000111100101111111111000000000000000000000000000 +60.0445 6.178589 +62.0601 8.170621 +72.9836 0.408405 +88.0392 0.920727 +90.0337 1.306531 +91.0414 0.419431 +98.9995 9.955405 +106.0649 0.128957 +119.0602 2.727276 +120.068 0.450908 +126.0104 100 +127.0181 27.953504 +131.0601 0.331764 +140.0258 0.244746 +141.0212 0.232813 +141.0339 0.642075 +147.0551 2.287689 +148.0629 50.888584 +154.0052 1.139081 +155.037 0.117947 +168.008 0.234175 +183.0318 6.135733 +184.0395 0.731944 +215.0579 1.548806 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.036939999986884686 +# MSLevel = MS2 +# IonizedPrecursorMass = 113.072 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +69.0346 100 +113.0718 36.575322 + +# SampleName = Metconazole +# InChI = InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +# InChIKey = XWPZUHJBOLQNMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1524 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001100111100100110011001100110101110111111001010011100111001111011011110111111000000000000000000000000000 +59.0493 0.673602 +63.023 0.186784 +67.0543 0.676998 +70.04 100 +79.0542 0.216215 +89.0386 2.411355 +90.0464 0.596634 +91.0542 0.475736 +93.0698 0.216001 +95.0855 0.56595 +98.9996 1.148549 +103.0541 0.480743 +115.0543 0.761914 +116.062 0.675706 +125.0153 19.038087 +128.0621 0.658312 +129.0698 0.267838 +130.0778 0.148838 +139.0309 0.171485 +141.0698 0.690108 +142.0778 0.888716 +149.0154 0.157418 +151.0311 0.184977 +155.0604 0.200949 +162.023 0.188042 + +# SampleName = Vildagliptin +# InChI = InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1 +# InChIKey = SYOKIDBDQMKNDQ-XWTIBIIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04695999996329192 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.202 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000010000000000001000000001000100110100000110011100110011000011100001100110001111011100011100110101101111111111010111000000000000000000000000000 +59.0492 1.806051 +67.0542 0.147079 +69.07 0.110445 +70.0651 17.467281 +77.0386 0.242476 +79.0542 0.268005 +81.0699 1.515247 +91.0542 1.288463 +93.0699 21.778864 +95.0491 8.419207 +97.076 61.865345 +99.0917 0.479354 +105.0699 0.551101 +107.0855 10.274681 +109.0648 2.511379 +109.1012 0.335373 +123.1168 0.772504 +127.0865 3.481567 +133.1012 7.021112 +151.1118 48.971913 +154.0975 100 +304.202 1.619898 + +# SampleName = Rimantadine +# InChI = InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 +# InChIKey = UBCHPRBFMUDMNC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000001000000000010001000000100010000010000010000000000000000100101100011010110101000000000000000000000000000 +55.0542 0.117824 +67.0541 0.94943 +69.0696 0.156667 +79.0542 0.841642 +81.0698 11.470157 +83.0854 0.248104 +91.0541 0.150055 +93.0698 1.819961 +95.0854 1.169226 +97.1012 0.172284 +107.0854 3.961704 +121.1011 2.654734 +135.1167 2.305793 +163.1481 100 +180.1746 19.082011 + +# SampleName = Prolinamide +# InChI = InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) +# InChIKey = VLJNHYLEOZPXFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000001001100110000001110011000100010000011100001110110001011010000011100100001101101011110010011000000000000000000000000000 +68.0497 0.13354 +69.0699 0.21579 +70.0651 100 +83.0491 0.106511 +115.0865 27.490357 + +# SampleName = Rimantadine +# InChI = InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 +# InChIKey = UBCHPRBFMUDMNC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000001000000000010001000000100010000010000010000000000000000100101100011010110101000000000000000000000000000 +55.0541 0.119516 +57.0699 0.109947 +67.0542 2.465245 +69.0697 0.483042 +77.0384 0.107741 +79.0542 2.195205 +81.0698 21.554875 +83.0855 0.738841 +91.0541 0.313637 +93.0698 4.614342 +95.0855 3.093916 +97.1012 0.477809 +107.0855 8.880658 +109.1012 0.164339 +121.1011 6.585946 +135.1167 4.91984 +163.1481 100 +180.1746 8.238402 + +# SampleName = Oxyfluorfen +# InChI = InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 +# InChIKey = OQMBBFQZGJFLBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617199999756849 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001010000110000001100110100111000010010111100100111101010011110101011011111111111000000000000000000000000000 +194.982 0.218916 +217.0027 0.162283 +224.0073 0.192912 +230.0003 0.297416 +237.0396 1.866695 +245.9932 0.181613 +252.002 0.386428 +252.0268 0.179182 +253.0352 0.542491 +254.0422 0.585097 +267.9973 0.146476 +272.0085 0.347849 +273.0167 0.103979 +273.9877 4.43431 +281.0291 0.170618 +281.0786 0.482692 +286.0003 1.41031 +288.0027 0.244957 +288.0164 1.152004 +290.019 3.367795 +297.9872 1.523413 +300.003 0.906122 +301.0234 0.674148 +314.0022 0.255034 +315.9983 48.654928 +316.047 5.356843 +317.0056 0.600097 +318.0138 5.860239 +334.0088 17.565358 +345.0374 0.870815 +362.0401 100 + +# SampleName = Vildagliptin +# InChI = InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1 +# InChIKey = SYOKIDBDQMKNDQ-XWTIBIIYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04695999996329192 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.202 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000010000000000001000000001000100110100000110011100110011000011100001100110001111011100011100110101101111111111010111000000000000000000000000000 +55.0292 1.810207 +59.0492 3.948755 +65.0386 0.604251 +67.0542 3.006504 +69.0335 0.947823 +69.0698 0.107168 +70.0651 22.304808 +71.0492 0.295635 +77.0386 3.549893 +79.0542 4.319688 +81.0699 8.733031 +83.0492 0.188584 +91.0542 20.237988 +93.0699 82.502316 +95.0491 56.935993 +97.076 100 +105.0448 4.600878 +105.0699 7.85312 +107.0856 19.21043 +109.0648 14.044585 +109.1012 1.339817 +119.0604 0.62427 +123.0803 0.219696 +123.1167 0.890582 +127.0865 0.222747 +131.0856 0.241844 +133.1012 6.426461 +151.1118 5.220415 +154.0975 1.723188 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04533200001333171 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.029 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +53.0025 1.197709 +57.0701 0.103661 +62.9633 0.774439 +65.0387 10.306644 +67.0543 8.029413 +67.9894 0.549701 +74.0151 2.695877 +75.0229 0.889888 +84.984 6.567098 +86.9633 7.790573 +86.9996 0.444145 +98.9997 0.432784 +108.984 23.744183 +109.9918 0.433114 +110.9997 0.710234 +112.9789 1.121564 +113.9868 0.184524 +120.9608 2.756707 +126.9946 4.582218 +128.0024 4.525449 +129.0103 1.937791 +139.0058 5.935427 +144.9607 12.885613 +145.0051 1.005211 +146.9763 0.763858 +148.9558 0.161542 +162.9712 12.293749 +171.9718 1.685602 +172.956 25.538628 +172.9668 100 +173.9639 0.48216 +189.9825 0.179218 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006540000015320402 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0665 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +70.0399 3.921403 +189.0465 0.162109 +312.0665 100 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04533200001333171 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.029 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +53.0025 0.146962 +65.0387 6.189715 +67.0543 18.994969 +84.984 0.508917 +85.0648 0.299681 +108.9839 0.374369 +120.9607 0.238731 +126.9946 0.321864 +128.0024 0.273671 +129.0102 0.129151 +139.0057 0.473526 +144.9601 0.675018 +146.9763 8.751805 +162.9712 0.89719 +171.9717 0.926574 +172.9557 100 +172.9661 5.000447 +189.9822 93.153438 +256.0291 1.565112 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024279999593090906 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.0381 +# NumPeaks = 182 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +51.023 0.661726 +55.018 5.208365 +62.9899 2.464945 +63.0228 1.509087 +65.0386 30.863291 +66.01 22.208887 +66.0464 13.38852 +67.0178 7.848637 +67.0542 4.135803 +68.9971 3.471011 +75.0228 14.238347 +77.0385 8.147144 +79.0177 6.673267 +79.0542 1.525663 +81.0334 4.071836 +89.0384 22.996244 +91.0541 17.260553 +92.0255 8.176036 +93.0334 9.418241 +94.0412 6.560591 +95.0127 0.889372 +95.049 16.43082 +98.9995 4.070194 +102.0463 5.948434 +103.0541 10.430134 +105.0334 28.988427 +105.0446 8.266649 +107.0492 2.118145 +108.0203 4.97201 +109.0282 2.501945 +110.9995 15.822934 +111.0439 3.73709 +112.0073 14.924068 +113.0151 3.199183 +115.0541 100 +116.0619 5.868243 +117.0696 6.177623 +118.0411 5.082251 +119.049 8.789216 +120.0203 4.993692 +121.0283 15.829504 +122.036 0.731221 +124.0073 3.211015 +125.0151 2.881243 +126.9944 22.572718 +128.0619 89.742006 +129.01 5.293432 +129.0697 46.913139 +131.0126 5.19218 +131.049 12.450695 +131.0854 1.019053 +132.0204 4.237769 +133.0282 20.765327 +137.0151 1.356835 +138.0229 1.0443 +138.0309 2.409072 +138.9943 75.118726 +139.0055 17.388152 +139.0541 12.234526 +140.0021 20.707853 +141.01 12.205005 +141.0696 50.077453 +142.0776 19.994949 +143.049 13.353132 +143.0853 6.966003 +144.0568 8.620505 +145.0646 15.275472 +146.036 3.732786 +147.0438 14.247454 +149.0231 17.051555 +150.0229 7.091641 +151.0388 26.616845 +152.0022 3.206111 +152.0618 38.803152 +153.0101 3.110876 +153.0697 21.060664 +154.0776 1.947192 +154.9892 1.285456 +155.0495 4.978189 +155.0601 14.961797 +156.0567 4.619653 +157.0646 66.251721 +158.0363 4.325528 +158.0725 3.761789 +159.0439 3.351023 +159.08 1.486161 +163.0308 2.458709 +164.0021 1.354209 +165.01 15.193348 +165.0543 3.337495 +166.0182 2.356039 +166.0259 3.824178 +166.9892 51.674658 +167.0335 4.471232 +167.997 7.500221 +168.0567 7.230006 +169.0049 10.967327 +169.0646 24.143661 +170.0357 0.695859 +170.0725 5.791456 +171.0438 12.640886 +171.0802 19.490421 +172.0515 2.996338 +173.0594 7.473454 +174.0309 4.187666 +175.0307 1.005931 +175.0384 0.866851 +177.01 3.090114 +177.0464 1.130656 +178.0178 69.089979 +178.9891 2.381257 +179.0257 12.027027 +181.0646 29.06785 +182.0724 2.468345 +182.9838 1.113731 +183.0441 2.486545 +183.0803 0.723656 +184.0517 7.487987 +184.9999 74.413728 +185.0596 43.619364 +186.0079 1.21084 +186.0676 3.979397 +187.0312 0.740122 +187.039 3.218516 +188.0467 8.108387 +191.0258 21.080108 +191.0341 2.199775 +191.9969 0.729224 +192.0336 6.175072 +195.0436 4.42819 +195.08 0.744198 +196.0514 3.674541 +197.0595 40.061589 +198.0674 8.97488 +199.0387 13.861511 +199.0751 11.396698 +200.0471 0.83313 +201.0539 2.381833 +202.0622 24.739604 +203.0257 3.980331 +204.0242 0.704053 +204.0418 2.957582 +205.0049 2.753953 +205.0413 7.288274 +206.0125 7.048532 +207.0205 3.296824 +209.0596 7.888037 +210.0077 1.510512 +211.0752 3.932792 +212.083 3.789156 +213.0544 64.439754 +214.0621 17.746831 +215.0256 14.970819 +215.07 8.349849 +219.0207 9.366803 +220.0283 8.381684 +223.0751 3.961719 +224.0467 0.927492 +225.0543 41.745498 +226.0622 3.695114 +227.034 4.594933 +227.0701 27.73338 +231.0207 4.929537 +232.0284 6.854903 +233.0362 12.236757 +239.0702 1.39741 +240.0777 2.739889 +241.0493 63.531627 +241.0855 15.020831 +242.057 3.73117 +242.0934 3.906799 +243.0213 1.387461 +243.0649 14.590355 +245.0266 2.550021 +246.034 2.63271 +246.0523 6.94626 +259.0154 4.10343 +260.0232 3.837904 +261.0313 5.267816 +262.0388 32.241008 +271.0058 5.538628 +289.0162 1.117114 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0455720000331894 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.0235 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +51.0239 10.431508 +63.9624 47.330695 +65.0033 11.634477 +65.0397 4.965144 +67.0189 3.846518 +68.9957 100 +78.9859 12.221177 +79.0002 2.837861 +83.014 4.49622 +89.0396 4.788547 +91.0189 5.409262 +93.0346 82.103967 +115.0553 13.003927 +117.0347 45.436953 +119.0502 10.047264 +130.0422 13.801987 +135.0088 2.54799 +139.0554 44.460924 +141.071 13.991553 +142.0423 2.6439 +143.0502 40.041683 +145.0295 10.771589 +153.0709 4.520618 +154.0422 4.044431 +155.0505 17.82145 +156.0581 15.844738 +161.0243 13.243592 +167.0503 21.506289 +169.0659 55.68332 +171.0452 11.871081 +172.0532 6.715898 +180.0582 4.297961 +181.0658 13.251053 +182.0375 33.569163 +183.0452 91.855384 +184.0531 47.071692 +185.0607 4.919434 +187.0223 3.195891 +193.0657 3.069729 +195.0452 37.561573 +195.0814 2.615188 +196.0532 22.673665 +197.0608 94.453386 +208.0527 5.254958 +209.0608 23.275897 +210.0322 13.634972 +211.0399 16.635855 +211.0763 5.214111 +221.0609 12.94035 +223.0403 25.788833 +224.048 53.62704 +225.0559 80.183538 +226.064 24.72819 +227.0348 3.741575 +237.0557 65.006421 +238.0635 28.066565 +239.0351 3.807116 +239.0714 9.993793 +240.0792 3.053458 + +# SampleName = Terbacil +# InChI = InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +# InChIKey = NBQCNZYJJMBDKY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0593 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000000000000000001000000011111010000101010010000111000100110010100001011110001100000010010101110000111000101111110111000000000000000000000000000 +72.9724 3.009212 +73.9803 1.54593 +74.9643 2.945495 +88.9674 0.314545 +115.9909 4.913989 +130.0428 0.968386 +158.9966 100 +215.0593 1.026242 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006540000015320402 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0665 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +65.0386 0.54656 +67.0544 0.338852 +70.04 100 +74.9997 0.273915 +83.0492 0.469615 +89.0153 0.176266 +89.0386 0.176816 +101.0153 0.332381 +103.0542 0.472752 +113.0153 0.345651 +115.0543 0.450641 +116.0621 0.401513 +119.0491 0.149237 +125.0153 37.613991 +128.0619 0.374577 +129.07 0.418509 +130.0778 0.161062 +137.0153 0.15756 +139.0309 3.062501 +141.0698 0.218707 +142.0779 1.156572 +143.0858 0.320296 +144.0934 0.548788 +149.0153 0.439857 +151.031 3.159039 +153.0699 1.696837 +154.0777 2.624107 +155.0259 0.476341 +158.9762 0.667572 +162.023 0.212719 +163.0307 0.586102 +165.0466 0.462387 +177.0466 0.998155 +179.0621 0.366926 +189.0467 2.212981 +190.0546 0.218191 +196.9921 0.196288 +312.0666 3.979156 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.041460000034021505 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0519 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +68.0253 6.529746 +125.0165 45.450409 +130.017 9.507561 +131.0135 10.231163 +148.0515 9.862862 +184.0283 100 + +# SampleName = Tributylamine +# InChI = InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = IMFACGCPASFAPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02586399997994704 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.2216 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000001101110100010000011000000001001000001110001011010110000000000000000000000000000000 +57.0698 0.298015 +74.0964 0.529014 +86.0961 0.186153 +128.1429 0.2482 +130.159 3.956371 +186.2215 100 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03807199999528166 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1467 +# NumPeaks = 195 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +56.0495 0.15841 +57.0337 0.144385 +58.0653 0.713259 +67.0543 2.921045 +68.0495 0.204566 +69.0334 0.208304 +69.07 0.350596 +70.0652 1.516883 +71.0492 0.156852 +71.073 0.247738 +72.0444 1.675521 +72.0807 1.144511 +74.9996 4.572196 +77.0384 0.210345 +79.0543 1.844638 +80.0494 0.213986 +81.0335 0.220561 +81.0699 1.750217 +82.0651 1.197459 +83.0491 7.883153 +84.0444 0.60474 +84.0807 0.202448 +85.0648 1.626663 +86.0601 0.13372 +91.0542 2.111485 +93.0699 6.321752 +94.0651 2.411307 +95.0491 2.886915 +95.0855 1.40154 +96.0444 11.196802 +96.0808 1.005409 +97.0648 1.485155 +98.06 10.78838 +99.044 0.142543 +100.0756 0.160267 +103.0541 0.202257 +105.0699 2.707732 +106.0651 0.265331 +107.0491 0.962376 +107.0856 4.264831 +108.0444 0.276429 +108.0807 1.33102 +109.0648 2.473775 +109.1011 0.523393 +110.0601 9.004477 +111.0439 0.91965 +111.068 1.089568 +111.0805 0.808021 +112.0757 1.927271 +113.0836 1.882033 +114.0914 0.666764 +115.0538 0.1804 +117.0699 2.353914 +118.0655 0.136419 +119.0491 0.547663 +119.0856 2.74288 +120.0807 0.924237 +121.0648 6.375682 +121.101 0.73371 +122.06 2.321423 +122.0964 0.522217 +123.0439 0.776455 +123.0805 1.696926 +124.0393 1.667564 +124.0758 0.964192 +126.0549 2.347167 +129.0698 1.099523 +131.0855 2.833703 +132.0808 1.007945 +133.0648 1.452922 +133.1012 1.942383 +134.06 0.691229 +134.0963 0.515226 +135.0804 3.21597 +135.1168 0.291187 +136.0757 6.49319 +137.0597 2.037354 +137.0834 0.530231 +137.0962 0.251836 +138.055 2.976036 +138.0674 0.445939 +138.0913 7.48033 +139.0628 1.985292 +139.0753 2.712237 +140.0706 3.164091 +141.0698 0.490919 +142.0501 0.244755 +143.0855 1.970782 +144.0809 0.695385 +145.0648 0.859646 +145.1012 3.837416 +146.0599 0.853109 +146.0965 1.041608 +147.0442 0.818515 +147.0679 0.503743 +147.0805 2.843146 +147.1169 0.845029 +148.0756 4.171147 +148.1121 0.625785 +149.0597 2.518837 +149.0833 0.164757 +149.0963 1.10382 +150.0547 0.184365 +150.0913 1.336485 +151.0752 0.491386 +152.0707 2.051135 +153.0784 0.240393 +154.0776 0.137559 +155.0858 0.208427 +156.0656 0.204306 +157.101 0.535427 +158.0729 0.119504 +158.0963 0.944255 +159.0805 1.575247 +159.1169 2.696226 +160.0758 1.400987 +160.1121 2.66242 +161.0598 1.123318 +161.0961 3.533721 +162.0551 0.448049 +162.0913 1.695276 +162.1276 0.859485 +163.0627 0.233371 +163.0754 0.886433 +163.1117 1.650311 +164.0706 18.254438 +164.107 0.947294 +165.0785 0.768254 +165.091 2.031429 +166.0862 92.086195 +167.0938 0.90684 +169.101 1.46619 +170.0965 0.254851 +171.0804 0.791324 +171.1045 0.143482 +171.1166 0.172006 +172.0756 0.133089 +172.1119 1.062094 +173.0838 0.152181 +173.096 2.268354 +174.0913 0.787689 +174.1277 0.553644 +175.0752 0.508609 +175.099 0.174056 +175.1117 0.971025 +176.071 0.285725 +176.107 1.987671 +176.1433 0.263288 +177.0911 0.887366 +177.1273 1.20603 +178.0863 0.467122 +178.1226 1.537416 +179.1066 0.500739 +180.1384 1.120412 +181.0863 0.655753 +186.0913 0.840516 +186.1278 1.195097 +187.0755 0.509538 +187.1117 3.984409 +188.107 3.997799 +189.0912 1.361522 +189.115 0.486621 +190.0864 0.195215 +190.1228 3.268178 +191.1067 1.937954 +192.102 0.458132 +192.1381 1.158182 +194.118 1.102248 +194.1537 0.445351 +202.1228 1.194056 +204.1023 1.715889 +204.1385 7.098447 +205.086 0.569638 +205.1225 5.797439 +206.1177 1.418083 +206.1543 0.220869 +208.1334 7.43256 +210.1488 2.240043 +214.1227 1.966344 +215.1067 1.812785 +220.1331 0.650051 +222.1489 37.467811 +223.1569 1.207669 +224.1279 0.832562 +224.1646 2.119318 +232.1333 5.703802 +233.1173 1.430768 +234.1489 2.683888 +235.1329 1.882054 +250.1439 100 +251.1517 13.275119 +252.1594 13.211736 +288.1594 1.143223 +306.1701 0.431082 +342.1469 3.009561 + +# SampleName = Melamine +# InChI = InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9) +# InChIKey = JDSHMPZPIAZGSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02980799999363626 +# MSLevel = MS2 +# IonizedPrecursorMass = 127.0727 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000000000000000010000000100000000000011110000000010100010000100000101100001010010101000000000000000000000000000 +60.0557 5.614738 +68.0243 11.585446 +85.0509 100 +110.0461 3.090923 +127.0727 87.625187 + +# SampleName = 2-Aminoheptane +# InChI = InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 +# InChIKey = VSRBKQFNFZQRBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010001001101110100010000001000000000000000001110100011010110000000000000000000000000000000 +53.0023 1.48102 +53.9976 0.188819 +57.0699 100 +71.0855 0.227981 +116.1433 0.18146 + +# SampleName = 4-Piperidinecarboxamide +# InChI = InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9) +# InChIKey = DPBWFNDFMCCGGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.1022 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000001000000001001000100010001110000010100010000011100001110110001011010000011100100001101101011110010111000000000000000000000000000 +55.0542 0.139838 +56.0495 0.142335 +67.0543 0.135218 +68.0494 0.402889 +69.0335 0.194639 +82.0651 0.137385 +84.0807 13.033577 +94.0651 0.860356 +112.0757 100 +129.1022 60.636386 + +# SampleName = Terbacil +# InChI = InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +# InChIKey = NBQCNZYJJMBDKY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0593 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000000000000000001000000011111010000101010010000111000100110010100001011110001100000010010101110000111000101111110111000000000000000000000000000 +72.9724 0.472271 +73.9803 0.335481 +74.9643 0.610994 +115.9909 2.038237 +130.0428 0.734554 +158.9966 100 +215.0593 7.369616 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04422400002113136 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0433 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0385 0.109036 +92.0494 0.100629 +175.0327 0.826257 +202.0433 100 + +# SampleName = 2-Aminoheptane +# InChI = InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 +# InChIKey = VSRBKQFNFZQRBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010001001101110100010000001000000000000000001110100011010110000000000000000000000000000000 +53.0023 0.36263 +55.0543 0.122742 +57.0699 100 +71.0856 0.371884 +116.1434 12.769765 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +105.0697 0.652016 +116.0492 14.068719 +118.0649 0.258725 +130.0647 0.105902 +131.0727 4.651083 +132.0805 6.406048 +134.0596 0.559769 +145.0252 0.877265 +146.0597 0.806717 +147.0674 0.211866 +148.0755 0.372506 +162.0909 3.8159 +186.0521 100 +200.068 0.188005 +206.0808 45.171496 + +# SampleName = 2-Aminoheptane +# InChI = InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 +# InChIKey = VSRBKQFNFZQRBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010001001101110100010000001000000000000000001110100011010110000000000000000000000000000000 +53.0023 3.140964 +53.9976 0.324669 +55.0544 0.68206 +57.0699 100 + +# SampleName = 4-Piperidinecarboxamide +# InChI = InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9) +# InChIKey = DPBWFNDFMCCGGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.1022 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000001000000001001000100010001110000010100010000011100001110110001011010000011100100001101101011110010111000000000000000000000000000 +56.0495 0.183876 +67.0542 0.43112 +68.0495 1.034815 +69.0335 0.602624 +69.0699 0.106417 +82.0652 0.290769 +84.0808 34.802796 +94.0651 2.869592 +95.0492 0.148477 +112.0757 100 +129.1022 20.109109 + +# SampleName = Di-tert-butyl dicarbonate +# InChI = InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3 +# InChIKey = DYHSDKLCOJIUFX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04767599997990146 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.1081 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000001000000000000000000000000000000000000000000000000001000000010000000000000010000000000000000100000100000000001001000000000100011000010010010100101100010000000000000000000000000000 +130.0172 100 +131.0136 53.391459 +199.0243 84.452275 + +# SampleName = Simvastatin +# InChI = InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 +# InChIKey = RYMZZMVNJRMUDD-HGQWONQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.160000119351025E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 419.2792 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000010100000000000010100000011010011001000101110100001001111001000110111010111011010110101100111000000000000000000000000000 +67.0542 0.876172 +69.0697 1.953598 +71.0127 0.223395 +71.0491 0.792448 +71.0854 1.415544 +79.0541 9.827375 +81.0698 8.272318 +83.049 4.354286 +83.0854 0.855155 +85.0647 2.106964 +89.0232 1.246552 +91.0541 0.382488 +93.0697 2.748247 +95.0854 2.3158 +97.0647 5.576504 +99.0804 0.201043 +101.0597 0.214149 +105.0697 5.533111 +107.049 2.047075 +107.0854 8.981785 +109.0646 0.74599 +109.101 1.649836 +111.0802 0.914807 +117.0696 0.385039 +119.0853 3.662984 +121.1009 3.535547 +123.08 0.193065 +125.0595 3.055105 +127.0752 1.159519 +129.0699 0.3069 +131.0854 5.960761 +133.101 3.625933 +135.0799 0.255261 +135.1167 0.894598 +141.0696 0.696158 +142.0776 0.208399 +143.0702 3.627063 +143.0854 7.749368 +145.101 10.607586 +147.0804 0.213722 +147.1166 2.125427 +149.0958 0.318448 +151.0752 1.507438 +155.0852 2.324092 +156.0928 0.28667 +157.101 10.082701 +158.1088 0.746934 +159.1166 15.942381 +161.132 1.350915 +163.075 0.249321 +163.1115 0.814596 +165.0908 1.228631 +168.0934 0.179009 +169.1009 11.060387 +171.1166 15.112955 +173.1322 60.145341 +177.0907 0.798628 +181.1012 1.502508 +183.1167 6.683632 +185.1323 3.894404 +187.1115 0.929342 +189.0908 0.977753 +191.1064 6.004608 +193.1009 1.140303 +195.1169 0.948814 +197.1322 6.597412 +199.1478 100 +201.1635 20.612972 +203.1061 1.013431 +205.1223 2.298183 +207.1165 2.78685 +209.1172 0.839517 +209.1319 0.702791 +211.1113 1.736039 +211.1479 4.158864 +213.1639 0.819336 +215.1069 0.281242 +215.1792 3.526328 +217.122 0.317573 +220.1244 0.427633 +221.1324 1.000199 +223.1478 12.27677 +225.1634 61.247043 +229.1218 3.09361 +234.1403 0.695012 +239.1435 1.587872 +239.1791 14.598605 +241.1584 0.376284 +243.1741 32.159898 +249.1635 17.73028 +257.1535 0.230163 +267.1742 14.362699 +285.1846 16.075522 +303.1948 3.791035 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0399 100 + +# SampleName = Di-tert-butyl dicarbonate +# InChI = InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3 +# InChIKey = DYHSDKLCOJIUFX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04767599997990146 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.1081 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000001000000000000000000000000000000000000000000000000001000000010000000000000010000000000000000100000100000000001001000000000100011000010010010100101100010000000000000000000000000000 +61.9882 2.650759 +130.0172 82.434672 +131.0136 16.346936 +199.0242 100 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04422400002113136 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0433 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0386 0.178968 +92.0495 0.228767 +131.0604 0.477196 +143.0604 0.122697 +158.0713 0.245079 +175.0325 8.906391 +202.0433 100 + +# SampleName = 1-(Methoxymethyl)-1H-benzotriazole +# InChI = InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 +# InChIKey = QEIXBXXKTUNWDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0818 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000100001010110010010000001111100110001000111100101001110111000100000011000101000101001011110111111000000000000000000000000000 +51.0229 0.139783 +53.0386 1.704182 +65.0385 0.106314 +77.0385 3.341297 +78.0464 0.228463 +79.0542 2.809077 +81.0335 0.119138 +91.0416 0.260959 +91.0543 0.279369 +93.0573 0.934005 +95.0492 5.848724 +104.0495 13.183857 +105.0448 2.780371 +106.0652 3.8019 +120.0445 2.004959 +121.0523 2.277818 +132.0557 21.369001 +134.0713 100 +164.082 7.72213 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04422400002113136 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0433 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0387 4.355432 +92.0495 7.921324 +104.0495 0.734431 +118.0524 0.346823 +119.0604 0.24588 +129.0448 0.180745 +131.0604 32.134445 +134.0056 0.384253 +143.0604 3.491225 +148.0214 0.162204 +152.0164 0.158891 +157.0634 0.566164 +158.0713 3.006099 +161.0168 0.266942 +168.0558 0.204876 +169.0635 0.506256 +170.0713 1.300796 +174.0246 0.209137 +175.0325 100 +202.0433 51.305947 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036012000066421024 +# MSLevel = MS2 +# IonizedPrecursorMass = 493.1112 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +71.0602 0.179789 +96.0554 0.244798 +213.0213 0.619787 +238.0908 3.034329 +264.07 100 +461.0847 8.242631 + +# SampleName = Tetraglyme +# InChI = InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +# InChIKey = ZUHZGEOKBKGPSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.154 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001010000011010001010101100010000000000000000000000000000 +59.0491 100 +89.0597 0.388291 +103.0754 10.38962 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04422400002113136 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0433 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0387 19.521219 +83.9901 0.119998 +92.0494 19.101634 +104.0495 4.904151 +110.06 0.317948 +111.001 0.236264 +117.0574 0.281604 +118.0525 1.347333 +119.0604 0.392314 +129.045 0.516256 +131.0604 89.918533 +134.0058 2.453308 +142.0526 0.481526 +143.0604 7.787784 +148.0214 0.434812 +152.0163 0.62242 +157.0634 1.323674 +158.0712 2.830213 +161.017 0.407153 +162.0244 0.140054 +168.0554 0.403567 +169.0635 0.534108 +170.0712 1.945437 +174.0248 0.52965 +175.0324 100 +202.0433 20.028121 + +# SampleName = Flumioxazin +# InChI = InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +# InChIKey = FOUWCSDKDDHKQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03881999998611718 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1089 +# NumPeaks = 327 +# MolecularFingerPrint = 000000000000000010000000010000000000000001000000010000001000010000000001001100010010101010010011011110001010111110001101110000111001111111010111111101011111111011111000000000000000000000000000 +51.0232 0.768478 +53.0388 2.670167 +65.0387 2.380397 +66.0465 0.493382 +67.0179 1.434497 +67.0417 2.185244 +67.0543 4.265177 +68.0257 0.517152 +68.0495 3.932801 +69.0335 1.550965 +75.0228 3.931176 +76.0181 0.739455 +77.0385 21.969952 +78.0338 4.409891 +78.0464 0.586096 +79.0542 100 +80.0495 0.667533 +80.062 9.409317 +81.0335 3.743613 +81.0699 9.764352 +83.0292 2.126539 +89.0386 0.758721 +91.0542 9.860638 +92.0495 0.467848 +93.0571 0.410288 +95.0491 36.497074 +96.0245 0.608079 +96.0444 0.87039 +97.0448 0.393571 +97.0649 1.327347 +99.0605 0.479138 +101.0386 4.769721 +102.0336 0.518077 +103.0542 0.635375 +104.0494 2.636566 +105.0336 2.675398 +105.0447 24.229636 +106.0287 2.466823 +106.065 1.781365 +107.0292 5.681499 +107.0491 58.409125 +108.0243 0.824663 +108.0368 0.490925 +108.057 4.271446 +109.0447 1.800898 +109.0651 0.585349 +110.0401 1.553323 +111.0242 0.428997 +115.0542 1.463386 +116.0496 2.808661 +117.0571 0.879389 +118.0286 1.837598 +118.0649 2.102981 +119.0492 4.630622 +120.0369 1.43317 +121.0448 49.0984 +122.04 7.037277 +123.0239 1.474139 +123.0353 0.582605 +124.0193 5.761396 +124.0555 0.799066 +126.0346 1.775154 +127.0554 0.469296 +128.0494 17.042477 +129.0446 23.005632 +130.065 1.523842 +132.0444 2.397886 +133.0449 2.88594 +134.0235 1.796658 +134.04 15.311396 +134.06 2.245957 +135.0239 0.857322 +135.043 3.579174 +135.0482 7.552167 +136.0192 1.998161 +136.0318 0.780884 +136.0559 3.469655 +137.0269 0.876048 +138.0349 13.907365 +139.0542 1.572451 +140.0495 2.787738 +141.0448 0.735046 +141.0571 0.49698 +141.0696 0.813311 +142.0525 0.444839 +142.0654 0.474079 +143.0602 1.874815 +144.0443 1.420529 +146.04 6.50392 +146.0528 0.567353 +146.0599 6.021785 +147.0354 0.475129 +147.0481 3.254072 +148.0556 85.900018 +149.0397 13.39216 +149.0508 4.887551 +149.0635 9.733736 +150.0349 10.983521 +151.0303 5.185794 +151.0425 1.435115 +152.0141 10.191862 +152.0384 0.509652 +152.0505 3.251691 +153.0456 2.119675 +153.0573 0.551927 +153.0698 0.863121 +154.0298 0.754354 +154.0398 1.451271 +154.065 5.460818 +155.0602 2.823888 +155.0729 0.732924 +156.0443 6.958564 +156.0681 0.429965 +156.0807 1.754777 +157.0521 0.531335 +157.076 0.885971 +158.0399 0.886249 +158.06 0.607225 +159.0482 0.388996 +159.0606 0.652791 +160.0434 2.969936 +160.0557 2.655766 +161.0514 2.723039 +161.0636 2.260955 +162.0349 5.550872 +162.0586 0.888099 +162.0711 0.511051 +163.0302 6.804405 +163.0425 4.128813 +163.0663 2.878579 +164.0504 7.50216 +165.0457 3.875095 +165.0697 2.129148 +166.0297 3.05687 +166.0657 5.837662 +167.0729 4.128638 +168.0448 0.855035 +168.0807 4.572415 +169.0648 0.592654 +169.0755 0.65885 +170.0598 1.478267 +171.0355 0.499469 +171.0483 0.83281 +171.0547 5.116824 +172.0558 3.444915 +173.0512 4.085172 +173.0633 2.112634 +174.0351 2.531259 +174.0545 0.418486 +174.0591 0.450709 +174.071 3.964132 +175.0428 4.571973 +175.0665 2.257806 +176.0379 1.864202 +176.0505 33.107887 +177.046 8.656926 +177.0581 10.286471 +178.0297 1.639333 +178.0533 1.684344 +178.0654 1.77661 +179.025 15.422986 +179.0607 2.237755 +180.0451 0.893242 +180.0681 0.634615 +180.0806 2.327176 +181.0759 3.70013 +181.0881 0.475851 +182.06 2.849818 +182.0836 0.872715 +182.0964 0.85411 +183.0553 2.272462 +183.068 1.444308 +184.0392 1.485718 +184.0557 1.630274 +184.0757 0.75135 +185.0634 4.961446 +185.0706 0.968442 +186.0589 2.581011 +186.0715 3.489127 +187.0664 2.177649 +187.079 0.75946 +188.0506 7.018466 +188.0871 0.846847 +189.0458 11.85715 +189.0588 1.379518 +190.0295 1.684902 +190.0536 5.728857 +190.0655 1.748959 +191.025 6.863643 +191.0613 6.187961 +191.0725 1.631607 +192.0686 4.690954 +192.0805 1.784698 +193.0412 0.875706 +193.0763 3.471905 +194.0605 2.741184 +194.0838 0.674637 +194.0964 0.621645 +195.055 1.964427 +195.0914 4.927006 +196.0554 0.715099 +196.0757 3.726086 +197.0507 0.635295 +197.0631 0.580881 +197.0711 1.483346 +198.0713 6.168558 +199.0498 4.020434 +199.0665 2.220703 +200.0505 2.44121 +200.0745 1.617527 +200.0866 3.908356 +201.0457 5.159137 +201.0583 3.469012 +201.0823 2.033688 +202.0545 3.205042 +202.0658 3.958907 +202.1026 0.428208 +203.0377 1.01314 +203.0614 8.04551 +204.0456 9.224402 +204.0816 3.429875 +205.0408 10.886279 +205.0762 4.844065 +206.0598 0.642312 +206.0837 1.624129 +206.0969 0.460748 +207.0687 0.487203 +207.0917 1.43608 +208.0631 1.907957 +208.0993 0.415135 +209.071 5.183044 +209.1071 0.429617 +210.0583 4.123949 +210.0918 0.617149 +211.0507 3.0067 +211.0666 3.639679 +212.0498 3.078672 +212.0869 14.572116 +213.046 3.088522 +213.0825 3.035637 +214.0663 2.972998 +215.0615 4.924971 +216.0454 2.207422 +216.0693 3.029224 +216.0818 2.308829 +217.0408 1.554044 +217.077 3.168604 +218.0609 0.766964 +218.0841 1.94262 +219.0565 22.995731 +219.0919 1.694103 +220.0758 2.1376 +221.071 5.279123 +221.1071 0.475689 +222.0551 1.537901 +222.0785 1.780959 +223.0508 3.828598 +223.0667 5.98179 +223.0863 4.703074 +224.058 0.638766 +224.0734 1.727175 +225.0569 0.62266 +225.0664 0.699094 +225.0823 1.434381 +226.0535 3.494752 +226.0659 1.554927 +226.1017 0.3921 +227.062 2.698281 +228.0459 0.462865 +228.0691 0.850492 +228.0817 0.55901 +229.0522 0.503483 +229.0772 3.908037 +230.0609 5.65133 +231.0564 9.178132 +231.092 2.475123 +232.0404 7.210223 +232.0755 0.432696 +233.071 0.62505 +235.0661 0.668189 +235.0867 2.329045 +236.0739 2.722344 +237.0659 4.834205 +237.0819 0.709872 +237.1023 0.490013 +238.0858 0.460773 +239.0615 13.189038 +240.069 3.523637 +240.0818 5.910122 +241.0773 3.334235 +242.0608 1.626308 +243.0566 4.924275 +243.0925 3.16968 +244.0764 0.770635 +245.0718 2.056159 +246.0558 1.59837 +247.0507 0.548179 +247.0867 0.730973 +249.0657 2.241329 +249.0824 0.760859 +249.1022 0.432274 +250.0734 1.450807 +251.0612 2.471872 +251.0816 8.423596 +252.0692 4.376456 +253.0773 8.334417 +255.0931 2.080123 +257.072 8.495886 +258.0558 0.685579 +258.0928 0.415725 +259.0513 55.042284 +265.0771 4.234314 +266.0847 1.628698 +267.0929 0.537414 +269.0716 2.423421 +270.0565 3.510213 +271.0513 7.678784 +271.0877 5.713094 +273.0673 2.755209 +275.0825 0.71873 +279.0765 6.728688 +281.0716 0.537245 +285.0667 8.161963 +287.0826 8.89309 +297.0675 1.713072 +298.088 0.615056 +299.0826 18.976204 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0399 100 + +# SampleName = Flumioxazin +# InChI = InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +# InChIKey = FOUWCSDKDDHKQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03881999998611718 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1089 +# NumPeaks = 240 +# MolecularFingerPrint = 000000000000000010000000010000000000000001000000010000001000010000000001001100010010101010010011011110001010111110001101110000111001111111010111111101011111111011111000000000000000000000000000 +67.0417 0.255729 +67.0542 0.802231 +68.0495 0.807798 +69.0335 0.172044 +77.0385 1.553638 +79.0542 14.845474 +80.0496 0.242644 +80.062 0.755752 +81.0334 1.675874 +81.0699 5.902633 +82.0287 0.267867 +91.0542 0.98054 +93.0698 0.232895 +95.049 2.293084 +96.0445 0.217759 +97.0648 0.812004 +105.0335 0.304192 +105.0447 1.015796 +107.0491 34.37408 +108.0569 0.82438 +109.0649 1.312403 +115.0543 0.143253 +121.0447 7.791265 +124.0558 0.192556 +127.0551 0.27838 +128.0492 1.053017 +129.0449 0.326981 +130.065 0.157636 +132.0445 0.247447 +134.04 1.021413 +134.06 2.099456 +135.0439 7.71569 +135.0482 0.457432 +136.0318 0.151721 +138.0349 0.320166 +140.0139 0.141178 +144.044 0.166589 +145.0758 0.200918 +146.0603 1.382547 +148.0556 23.281822 +149.0397 13.665431 +149.0636 1.213806 +150.0349 2.395895 +151.0298 0.1844 +152.014 0.307827 +152.0505 0.207792 +152.0705 0.348411 +155.06 0.29633 +156.0444 1.103959 +161.0511 0.366139 +162.0351 1.247753 +162.0588 0.354277 +163.03 0.204867 +163.0428 0.729706 +163.0665 0.873946 +164.0506 1.183291 +164.0707 1.0188 +165.046 0.901184 +166.0297 0.306063 +166.0661 1.542697 +167.0735 0.18289 +171.055 0.993273 +172.0559 0.146976 +173.0508 0.227842 +173.0708 0.227411 +174.055 0.600148 +175.0431 0.325448 +175.0666 0.219404 +176.0505 42.238373 +177.0467 1.07745 +177.0583 6.681008 +178.03 0.369374 +179.0251 0.699738 +179.0614 0.429768 +180.0455 0.220713 +180.0806 0.205371 +181.0757 0.213697 +182.0605 0.186575 +184.0754 0.347735 +188.0509 0.619285 +189.0458 2.262391 +190.0537 10.287139 +191.0614 2.661731 +192.0689 0.332271 +193.0404 0.293629 +193.0769 0.880179 +194.0609 0.213018 +194.0969 0.192032 +195.0914 0.693206 +196.0758 0.199027 +198.0711 0.911676 +199.0498 0.26966 +201.0461 1.1712 +201.0662 0.23427 +202.1028 0.616988 +203.0615 2.366697 +204.0456 16.568633 +204.082 2.217547 +205.0412 1.496296 +205.0533 0.808303 +206.0965 0.233671 +208.0999 0.194457 +209.0707 0.265342 +209.1074 0.287444 +210.059 0.288076 +210.0713 0.172544 +210.091 0.292124 +211.0672 0.164392 +212.0865 1.360881 +213.0827 0.173071 +214.0662 0.326166 +215.0615 1.591335 +216.0455 0.291292 +216.0693 2.015973 +216.0817 0.83702 +217.0408 0.219569 +218.0482 0.188641 +218.0837 0.180187 +218.0977 0.151769 +219.0565 5.823284 +219.0919 0.319446 +220.076 0.240632 +221.0718 0.310426 +221.1078 0.241264 +222.0791 0.16617 +223.0665 2.639713 +223.0866 2.04065 +223.1229 0.362177 +224.0713 0.337536 +224.1069 0.254843 +225.0828 0.185305 +226.0534 0.776017 +226.0662 0.589156 +226.1027 1.042833 +227.0612 0.309187 +228.0695 0.271405 +228.0815 0.271074 +229.0767 2.012789 +229.1138 0.635434 +230.0609 2.036435 +230.0973 0.857612 +231.0569 1.276374 +232.0402 3.97938 +232.0767 2.222673 +233.0711 0.234196 +233.1075 0.655816 +234.0906 0.260897 +235.0871 0.302479 +236.0729 0.701308 +236.0948 0.360097 +237.0659 0.864185 +237.1024 2.299636 +238.0867 0.809507 +239.0616 2.333522 +239.0971 0.257878 +240.0693 2.551161 +240.0821 0.81999 +241.0772 2.442646 +241.0895 0.600426 +242.0614 0.325485 +243.0566 1.546416 +243.0925 1.284325 +244.0767 3.262096 +246.0561 0.189484 +246.0924 0.372817 +249.0657 0.600544 +249.0821 0.227046 +249.1021 1.078671 +250.0504 0.16593 +250.0732 0.160142 +251.0615 0.303334 +251.0817 4.846421 +251.0974 3.207719 +251.1176 1.980068 +252.0684 1.02605 +252.1021 0.373769 +253.0772 9.143631 +254.0836 0.543131 +254.0975 0.527762 +255.0559 0.250962 +255.0932 1.281985 +256.0642 0.289611 +256.0769 0.235719 +257.0721 7.398117 +257.1083 1.842104 +258.0563 1.954644 +258.0924 6.881053 +259.0513 12.597166 +260.0718 11.57372 +261.1026 0.680104 +264.0891 0.271148 +265.0614 0.316911 +265.077 0.826982 +265.097 1.922526 +266.0851 3.229146 +267.0564 0.234372 +267.0928 2.568718 +269.0719 3.73894 +269.1089 0.862841 +270.0563 1.494074 +270.0919 1.108747 +271.0515 3.232991 +271.0876 8.620298 +271.1243 0.883321 +272.0714 2.380941 +273.0672 0.693167 +274.0874 5.605251 +275.0826 0.350669 +279.0766 16.197234 +279.0925 1.606046 +279.1123 4.620572 +280.0983 0.669092 +281.0724 3.090033 +281.1083 4.755035 +282.092 0.302224 +283.1241 0.174047 +285.0669 14.397669 +285.0798 8.475238 +285.1035 11.45939 +286.0875 4.915946 +287.0825 26.146245 +295.0872 0.866015 +297.0678 1.49601 +297.1031 4.235189 +298.0877 4.227127 +299.0825 100 +300.0663 1.016681 +300.1037 0.31306 +301.0981 6.766201 +307.1076 8.916418 +309.1032 0.592498 +313.0981 19.001744 +316.0853 6.984704 +325.0984 1.663333 +327.0778 16.062802 +327.1137 42.54803 +328.0975 1.422667 +335.1015 0.209305 +353.0925 0.229333 +355.1088 22.571334 + +# SampleName = Flumioxazin +# InChI = InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +# InChIKey = FOUWCSDKDDHKQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03881999998611718 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1089 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000010000000010000000000000001000000010000001000010000000001001100010010101010010011011110001010111110001101110000111001111111010111111101011111111011111000000000000000000000000000 +79.0542 0.774187 +81.0699 0.563562 +107.0491 2.718545 +109.0648 0.222879 +121.0447 0.215805 +134.06 0.294803 +135.0439 0.794501 +148.0556 1.754991 +149.0398 0.966469 +152.0706 0.187366 +164.0706 0.590304 +173.071 0.101181 +176.0506 8.377785 +177.0584 0.740454 +189.0456 0.171167 +190.0536 2.593359 +191.0618 0.405364 +193.077 0.368504 +203.0616 0.233893 +204.0456 10.246284 +205.0531 0.281908 +219.0565 0.520347 +232.0768 0.238952 +239.0616 0.10879 +241.0769 0.106467 +244.0765 0.241917 +251.0974 0.501367 +251.1177 0.260545 +253.0772 1.75524 +257.0717 0.302811 +257.1084 0.239024 +258.0562 0.17731 +258.0925 0.907626 +259.0514 0.302909 +260.0718 3.762124 +265.0976 0.10315 +267.0925 0.250995 +269.0727 0.344588 +269.1081 0.295382 +270.0925 0.240735 +271.0875 0.995733 +271.1244 0.236066 +272.0718 0.757424 +274.0874 0.220881 +279.0765 1.586158 +279.0928 0.233013 +279.1126 1.809821 +281.0724 0.54506 +281.1084 2.624958 +283.0878 0.199495 +283.1245 0.483334 +285.0676 0.402016 +285.0806 0.437873 +285.1032 2.273442 +286.0872 1.622921 +287.0825 3.597108 +295.088 0.110539 +297.1032 2.383913 +298.0875 0.96813 +299.0825 11.609825 +299.1185 1.729104 +300.0667 0.231543 +300.1033 0.199777 +301.0981 2.294351 +307.1076 6.855158 +309.1033 0.605265 +313.0982 8.533079 +316.0857 0.856455 +325.098 0.688959 +327.1137 35.550053 +328.0972 0.442563 +329.0928 0.285631 +335.1023 0.538815 +355.1087 100 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007852000010188931 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.1073 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +65.9985 14.956699 +74.0036 2.128611 +101.0145 2.62985 +102.0224 19.145612 +103.0064 2.003678 +130.0172 100 +137.9994 1.828212 +138.983 2.026057 +164.9861 73.194529 +165.994 31.688731 +178.0178 2.071431 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012283999993201178 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0349 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +57.0211 1.270005 +58.0402 0.575194 +86.0348 100 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035715999985086455 +# MSLevel = MS2 +# IonizedPrecursorMass = 84.0203 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +66.0097 41.912477 +84.0203 100 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034839999983660164 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.9791 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +56.9805 0.138057 +57.9757 100 +63.9447 2.32248 +134.0071 0.301419 + +# SampleName = Mefenpyr-diethyl +# InChI = InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +# InChIKey = OPGCOAPTHCZZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038415999995322636 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0716 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001001010010001000000111100000100011101101100011111101010000111111011101010111001111111111111000000000000000000000000000 +62.9634 0.128157 +63.023 0.45441 +66.034 0.295848 +69.0336 0.342542 +72.984 3.265041 +74.0152 3.826165 +75.023 0.367413 +82.9451 3.359068 +84.9841 2.144397 +86.9633 8.593038 +90.0339 0.429477 +94.0289 0.106329 +96.984 0.70415 +98.9997 4.703746 +106.9451 1.026917 +108.9841 26.282968 +112.979 0.329756 +113.9868 0.11924 +120.9607 1.014334 +122.9998 0.257527 +123.995 3.663256 +125.0028 7.819365 +126.0107 0.319244 +126.9947 1.888834 +127.0418 0.765431 +128.0025 1.695202 +128.0496 1.112128 +129.045 0.131396 +130.0653 0.495487 +132.9608 100 +136.0076 0.533377 +138.0106 0.222646 +139.006 0.342983 +139.0183 0.107985 +142.0057 0.557263 +144.9608 8.630797 +147.995 0.776294 +149.0031 0.416946 +151.0185 2.614649 +152.0136 0.29432 +155.0009 0.273222 +155.0605 3.404124 +156.0684 0.334147 +156.9608 1.130724 +158.9764 1.241263 +159.9717 13.343463 +160.9795 3.359526 +162.0109 0.511012 +162.0231 0.144463 +162.9713 4.14324 +163.0184 3.535039 +164.0263 4.468029 +165.0219 0.101306 +165.034 0.77632 +166.0294 0.271232 +171.0553 0.153522 +171.9719 0.481875 +172.967 41.374571 +173.9641 0.109184 +173.9878 0.642563 +175.0057 0.126981 +177.9821 0.54907 +180.0213 0.102629 +183.9718 1.481715 +184.9666 0.112072 +184.9796 0.301764 +185.9875 25.740838 +189.0216 11.93323 +190.0295 3.458259 +191.0373 0.363008 +192.0453 0.152382 +195.0084 0.119986 +197.9875 0.593764 +209.9753 0.315466 +217.0167 0.230724 +218.0244 0.349025 +223.9906 0.13276 +224.9984 0.330943 +271.0038 0.378368 + +# SampleName = Flumioxazin +# InChI = InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +# InChIKey = FOUWCSDKDDHKQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03881999998611718 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1089 +# NumPeaks = 298 +# MolecularFingerPrint = 000000000000000010000000010000000000000001000000010000001000010000000001001100010010101010010011011110001010111110001101110000111001111111010111111101011111111011111000000000000000000000000000 +53.0388 4.415912 +55.0181 0.521738 +63.023 1.629525 +65.0386 4.199662 +66.0464 0.460653 +67.0179 0.643867 +67.0543 4.047946 +68.0257 0.495232 +68.0495 3.62101 +69.0335 1.650123 +75.0229 12.150321 +76.0182 1.398616 +77.0385 31.924203 +78.0338 4.775319 +78.0464 0.806991 +79.0542 100 +80.0495 0.89484 +80.062 8.984163 +81.0335 3.039319 +81.0699 6.199156 +83.0291 6.334126 +89.0384 2.723173 +91.0542 9.175836 +92.0494 0.738541 +93.0573 0.705006 +95.0491 56.629058 +96.0243 2.918725 +96.0443 2.195615 +97.0447 0.435358 +97.0649 0.508015 +101.0385 8.676746 +102.0337 1.539237 +103.0542 2.030021 +104.0495 4.955444 +105.0335 3.191901 +105.0447 39.142969 +106.0287 1.563742 +106.0649 0.449961 +107.0291 14.76575 +107.0491 27.644094 +108.0243 3.208837 +108.0369 2.037261 +108.0569 1.684436 +109.0447 2.745626 +110.0402 3.498494 +111.024 0.837393 +114.034 3.517305 +115.0543 4.055513 +116.0494 5.863157 +117.0573 2.798952 +118.0286 0.892175 +118.0652 1.946684 +119.0491 9.485254 +120.037 3.236165 +121.0447 37.531943 +122.04 11.344158 +123.0239 0.728501 +123.0351 3.774906 +124.0192 12.603797 +124.0558 0.804301 +126.0346 3.180199 +128.0495 23.956221 +129.0446 40.303112 +130.0652 2.298812 +132.0444 1.641393 +133.0447 5.660893 +134.0236 2.408025 +134.0399 14.452376 +134.0599 2.098035 +135.024 0.639483 +135.043 0.714161 +135.0478 11.944869 +136.0193 3.084742 +136.0317 0.523289 +136.0558 3.772908 +137.027 1.564176 +138.0349 15.614788 +139.054 1.653085 +140.0494 7.055919 +141.0448 1.618235 +141.0572 1.619734 +141.0698 0.777665 +142.0526 0.790056 +142.0652 0.539141 +143.0606 2.855216 +144.0443 1.554811 +145.0765 0.581997 +146.0401 7.273103 +146.0529 0.853918 +146.0601 4.353032 +147.0354 2.046779 +147.048 4.049256 +148.0556 61.151078 +149.0397 8.035122 +149.0508 5.079032 +149.0634 6.731904 +150.0349 10.264298 +151.0301 8.277646 +151.0429 1.467898 +152.0142 13.693423 +152.038 1.415367 +152.0505 3.503481 +153.0454 2.010684 +153.0574 1.497396 +153.0699 1.547329 +154.0301 0.828765 +154.0399 3.360558 +154.0649 8.232211 +155.0603 8.18135 +155.0727 0.647505 +156.0443 6.803673 +156.0679 0.488576 +157.0523 0.78573 +157.076 0.586353 +158.0399 2.439468 +158.0603 0.499922 +159.0482 1.13222 +159.0606 0.451182 +160.0434 4.437677 +160.0559 3.259292 +161.0512 3.163733 +161.0634 2.348437 +162.0349 5.519182 +162.0584 0.797243 +162.0713 0.914935 +163.0301 12.936737 +163.0423 3.648107 +163.0665 3.062152 +164.0504 7.741776 +165.0458 3.152308 +165.07 1.793379 +166.0298 1.806964 +166.0654 6.155564 +167.0728 8.334494 +168.0448 0.419191 +168.0808 2.453926 +169.0651 0.511409 +169.0761 2.468332 +170.0598 2.405828 +171.0355 0.490793 +171.0483 1.009594 +171.0551 4.215446 +172.0392 0.438633 +172.0556 6.093436 +173.0509 5.609879 +173.0634 1.988514 +174.035 2.509885 +174.0591 0.879693 +174.0711 3.349489 +175.0425 4.206127 +175.0665 1.616178 +176.0381 1.614193 +176.0505 19.210936 +177.0458 9.152071 +177.0578 6.16193 +178.0295 1.503619 +178.0535 2.332396 +178.0651 4.522037 +179.0251 22.183968 +180.0451 0.673886 +180.0682 2.022066 +180.0805 3.888859 +181.0755 3.217967 +181.0885 0.585951 +182.06 2.519552 +182.0964 0.455347 +183.0547 3.300975 +183.0679 0.40953 +184.0394 2.009292 +184.0559 4.771924 +184.0755 0.564053 +185.0635 5.842301 +185.0702 0.650669 +186.0588 3.181118 +186.0709 3.996005 +187.0668 2.485082 +187.0795 0.661973 +188.0506 7.164178 +188.0871 0.663718 +189.0459 8.119201 +190.0298 2.899838 +190.0533 2.458272 +190.0654 2.257424 +191.0251 6.928504 +191.0607 4.016445 +191.0733 2.661217 +192.0685 5.483633 +192.0809 1.674078 +193.0409 1.819582 +193.076 3.8304 +194.0605 1.534347 +194.084 1.522946 +195.0553 1.913272 +195.0912 2.856787 +196.0556 1.439093 +196.0761 0.585974 +197.051 1.635941 +197.0633 1.739208 +197.071 0.526126 +198.0712 4.797364 +199.0503 2.872127 +199.0666 2.221067 +200.0507 2.292063 +200.074 1.755301 +200.0871 2.929296 +201.0456 4.460219 +201.0584 2.044061 +201.0824 2.011033 +202.0538 2.326975 +202.0659 2.883896 +203.0377 0.706728 +203.0612 7.617655 +203.0728 0.658479 +204.0457 4.227951 +205.041 6.399287 +205.0757 4.577262 +206.0601 0.623119 +206.084 0.747438 +207.0686 0.532896 +207.0918 1.574751 +208.0637 0.862486 +209.0712 2.393681 +210.0586 5.647968 +210.0714 2.257041 +211.0507 3.108962 +211.0668 3.115178 +211.0794 1.446769 +212.0507 4.555619 +212.0868 8.117417 +213.0462 3.015914 +213.0574 0.467227 +213.0823 1.667452 +214.0659 3.130072 +215.0616 4.375373 +215.0977 0.632691 +216.0459 1.405353 +216.0692 0.820907 +216.0816 0.818131 +217.0408 0.787464 +217.0762 2.832216 +218.0834 0.817805 +219.0564 12.839662 +219.0923 1.676664 +220.0757 1.842588 +221.0709 3.434483 +222.0559 1.558298 +222.0795 1.25513 +222.0909 0.408162 +223.0502 2.594217 +223.0666 4.68777 +223.0866 2.353979 +224.0579 0.505568 +224.0742 1.465677 +225.0575 0.557808 +225.0671 0.526937 +225.0824 0.741484 +226.0537 2.760896 +226.0666 1.472943 +227.0618 2.63059 +228.0457 0.826454 +228.0695 0.736683 +228.0813 0.729891 +229.077 3.395064 +230.0614 1.766703 +231.0563 7.382273 +231.0921 0.623777 +232.0412 2.812834 +235.0667 2.092361 +235.0862 0.782007 +236.0721 0.875216 +237.066 2.077544 +237.0827 0.816991 +238.0658 0.698803 +239.0614 7.602094 +239.0974 0.410282 +240.0693 1.536397 +240.0818 2.916151 +241.0773 0.885145 +243.0567 2.514215 +243.0925 0.879886 +245.0723 0.694581 +246.0555 0.408437 +247.0521 0.462636 +249.0662 0.692437 +251.0614 1.056261 +251.0819 1.89385 +252.0697 1.527475 +253.0773 2.008113 +257.0721 1.496726 +259.0512 23.179324 +265.0775 1.979713 +270.0568 0.840888 +271.0513 0.904209 +271.0873 0.794975 +279.0763 0.497551 +285.0668 0.605842 +287.083 2.036198 +299.0824 0.64167 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04525200000671248 +# MSLevel = MS2 +# IonizedPrecursorMass = 504.0853 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +83.0238 0.21769 +156.0766 3.515086 +182.0559 79.01111 +306.0098 8.346383 +472.0593 4.441113 +504.0852 100 + +# SampleName = Corticosterone +# InChI = InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +# InChIKey = OMFXVFTZEKFJBZ-HJTSIMOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014559999954144587 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2217 +# NumPeaks = 206 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001000100000100000000100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0149 0.518093 +51.0229 1.089496 +53.0022 1.730458 +53.0386 5.832003 +53.9975 0.209012 +55.0178 10.402254 +55.0542 21.57507 +57.0335 1.921861 +57.0699 0.323627 +59.0491 0.230429 +61.0284 1.499705 +63.0228 0.230767 +65.0385 5.087489 +66.0463 0.385116 +67.0542 39.611527 +67.9892 0.214612 +69.0335 9.183953 +69.0699 9.601679 +71.0491 2.211167 +77.0384 7.802622 +78.0463 0.782367 +79.0542 70.934682 +80.062 0.378167 +81.0335 3.261411 +81.0699 41.174704 +83.0491 27.298679 +85.065 0.333246 +87.0441 3.272524 +91.0542 95.518447 +92.0621 0.4292 +93.0699 56.511196 +94.0413 0.89725 +95.0491 19.7621 +95.0855 39.613295 +97.0648 70.771222 +99.0441 2.49529 +101.0597 1.017726 +103.0542 7.532168 +104.0621 0.746372 +105.0448 7.535275 +105.0699 99.184369 +106.0412 0.42321 +106.0777 0.850378 +107.0491 10.615307 +107.0855 35.344621 +108.0569 1.129929 +109.0648 42.58497 +109.1012 2.882164 +111.044 3.208627 +111.0804 1.079593 +115.0542 11.577726 +116.062 4.703568 +117.0699 32.332728 +118.0776 0.780653 +119.0605 3.553314 +119.0855 52.406473 +121.0648 100 +121.1011 5.856423 +122.0726 0.223077 +123.0804 41.72955 +125.0599 0.260657 +128.062 20.187352 +129.0698 25.917034 +130.0777 10.656398 +131.0855 41.057654 +132.057 1.773371 +132.0935 1.279365 +133.0648 6.334913 +133.1011 19.327402 +134.0727 0.734997 +135.0804 8.506921 +135.1167 2.564745 +137.0961 1.735555 +141.0698 15.088897 +142.0777 22.702706 +143.0856 29.68661 +144.057 0.993562 +144.0934 6.146697 +145.0648 4.279495 +145.1012 30.666574 +146.0727 3.197183 +146.109 0.306321 +147.0804 10.514072 +147.1168 8.138015 +148.0882 5.809568 +149.0961 4.005454 +149.1326 0.729639 +152.0619 1.022311 +153.0699 5.336721 +154.0777 6.585222 +155.0602 2.304554 +155.0855 16.251733 +156.0934 16.536859 +157.0647 1.142657 +157.1012 17.260551 +158.0727 2.496098 +158.109 1.337153 +159.0804 5.369533 +159.1168 12.019699 +160.0883 2.024867 +160.1246 0.21432 +161.0961 6.61179 +161.1324 1.286605 +162.104 0.37685 +163.1117 14.940529 +165.0698 5.628678 +166.0778 3.418157 +167.0855 8.876273 +168.0933 6.543818 +169.1012 13.853873 +170.1089 2.732186 +171.0803 2.21742 +171.1168 8.452708 +172.0884 0.872178 +172.1247 0.392215 +173.096 3.687604 +173.1325 2.796165 +174.1039 2.524629 +175.1117 3.361759 +177.1277 0.329848 +178.0776 1.598525 +179.0855 5.938224 +180.0934 3.329784 +181.1011 8.656154 +182.109 4.412705 +183.0802 0.885169 +183.1168 6.632786 +184.0882 0.725426 +184.1244 0.910793 +185.0962 1.986044 +185.1325 3.935316 +186.1037 0.886294 +186.1403 0.841259 +187.1117 1.863966 +187.148 0.774511 +188.1195 0.80861 +189.1276 1.577293 +191.0857 1.631655 +192.0935 1.771005 +193.1013 4.940843 +194.109 3.348373 +195.1168 6.113737 +196.0883 0.644826 +196.1246 1.759877 +197.0962 1.121 +197.1322 3.539007 +198.1036 0.427658 +199.112 1.812438 +199.1484 1.365741 +200.1198 0.325959 +201.1274 1.627423 +202.0774 0.32178 +202.1348 0.234599 +203.0856 0.923315 +204.0932 0.769035 +205.1013 3.57234 +206.1092 1.329943 +207.1171 2.624151 +208.088 0.237374 +208.1245 1.489483 +209.0959 0.432768 +209.1324 3.197876 +210.104 0.271961 +210.1405 0.316199 +211.1117 1.366551 +211.148 1.358652 +212.1193 0.749065 +213.1272 2.009462 +214.1351 0.867255 +215.1428 0.306601 +216.0932 0.233814 +217.101 1.170337 +218.1089 0.312338 +219.1169 1.249299 +220.1244 0.403181 +221.1321 1.477977 +222.1042 0.179397 +222.1404 0.395478 +223.148 1.413768 +224.1194 0.340815 +225.1274 0.742262 +226.1355 0.307154 +226.1723 0.283963 +227.143 1.617035 +228.1508 1.380379 +231.1165 0.927474 +233.1323 0.838242 +234.1397 0.178535 +235.1116 0.419996 +235.1483 0.752956 +237.1272 0.314084 +237.1639 0.709107 +239.1428 0.926727 +240.1514 0.290732 +241.1586 0.344982 +245.1321 0.415045 +250.1356 0.273789 +251.1792 0.204878 +253.1584 0.42135 +254.1666 0.19636 +255.1739 0.246914 +263.1428 0.29367 +265.1584 0.24689 +268.1454 0.958394 +283.1691 0.799297 +299.1634 0.732615 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +53.0022 1.390778 +53.9975 0.326177 +54.01 0.145344 +65.0385 0.477891 +68.0495 15.330065 +69.0335 100 +77.0385 0.140262 +79.0542 1.028908 +91.0543 12.148108 +92.0621 0.166614 +93.0574 2.939599 +93.07 0.478765 +95.0492 0.154238 +96.0808 1.244842 +103.0542 0.195397 +104.0493 0.127094 +105.0336 0.141566 +105.0699 0.847661 +106.0652 14.986243 +107.073 6.748072 +108.0808 11.891046 +109.0649 1.655532 +115.0542 0.257309 +116.0495 1.455601 +117.0573 0.780057 +117.0699 0.38821 +118.0652 0.889999 +119.0365 0.154536 +119.0605 0.988196 +119.073 0.750257 +119.0856 0.204901 +120.0808 0.675635 +121.0887 10.36589 +129.0699 0.159403 +130.0652 1.022799 +131.0856 0.128736 +132.0444 0.688952 +132.0808 0.61878 +133.0887 0.160647 +134.0601 9.058582 +134.0965 6.155539 +136.1122 13.649813 +143.073 1.381336 +144.0809 0.135247 +146.0601 0.371185 +146.0966 0.415091 +148.1121 0.181345 +156.0808 0.206325 +157.0886 0.218353 +158.0965 2.152986 +160.0756 0.463957 +161.0838 0.272926 +162.0913 0.148794 +174.0913 0.31226 +176.1071 0.125266 +204.1385 0.436118 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00674799997568698 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.0708 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +78.986 0.75706 +154.0622 1.046087 +209.0018 0.136261 +239.9972 0.164879 +267.0082 36.109027 +268.0159 0.224092 +269.0235 0.226535 +288.9959 11.849993 +321.022 7.318984 +347.0012 100 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0020039999526488828 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1864 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.0189 17.048691 +57.0346 100 +65.0033 5.595784 +65.0397 74.557199 +67.019 10.911127 +69.0346 2.775752 +79.0552 10.750504 +89.0396 9.874453 +91.0553 21.944676 +93.0346 44.374696 +95.0501 13.079114 +101.0396 20.206467 +102.0475 3.541536 +103.0553 3.883622 +106.0426 2.789644 +107.0502 33.266479 +108.0216 13.48979 +115.0553 17.352573 +117.0345 15.801035 +119.0503 47.891054 +121.0295 39.595055 +122.0372 22.852851 +123.0454 3.093526 +129.0346 17.644301 +130.0424 27.81135 +143.0502 33.793499 +145.0293 10.854692 +145.0659 10.676703 +146.0374 13.517573 +147.0452 60.220879 +158.0372 3.149962 +193.0657 3.214211 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04525200000671248 +# MSLevel = MS2 +# IonizedPrecursorMass = 504.0853 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +56.0133 0.31829 +57.0449 1.364183 +58.0288 0.521135 +68.0131 1.104646 +68.9971 1.309333 +69.008 0.113516 +71.0604 3.085874 +72.0444 0.558165 +77.0386 0.405086 +78.9848 0.381796 +79.0542 1.767868 +81.0447 0.82795 +82.0287 2.520273 +83.0239 80.893796 +89.0385 0.126498 +91.054 0.207647 +92.0255 0.10718 +93.0082 1.908423 +95.0492 0.392688 +100.0393 10.168385 +104.0494 4.261339 +105.0334 0.402966 +105.0447 0.364924 +106.0399 0.148033 +106.065 1.676624 +107.024 0.673977 +107.0491 0.657029 +109.0396 0.628801 +110.0237 0.102414 +111.0426 0.16013 +112.0505 0.154352 +113.0584 0.165097 +114.055 0.32291 +117.0445 0.286238 +118.0286 0.36508 +119.0365 0.831942 +119.0604 0.288047 +124.0504 1.66223 +125.0345 0.487866 +126.0186 0.808644 +127.0501 0.450882 +132.0444 1.611399 +133.0523 0.119591 +134.0599 1.110644 +135.044 2.682581 +138.0299 0.127162 +138.0663 0.70905 +139.0501 29.381028 +140.0454 0.349415 +141.0531 1.095659 +145.0396 0.118605 +146.0234 0.268627 +147.0308 0.133647 +147.0552 1.675784 +148.0391 0.614906 +150.0297 1.053135 +156.0767 10.010613 +157.0607 57.274208 +162.0548 36.413543 +166.0246 0.266477 +167.0322 0.901376 +173.0344 1.724808 +182.056 100 +196.0058 0.235909 +196.9899 0.342283 +211.0175 0.330804 +226.0169 0.492882 +242.0481 0.397027 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00674799997568698 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.0708 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +61.9705 4.679025 +63.9624 10.882017 +65.0144 2.998496 +65.9985 1.508239 +78.9859 28.684393 +82.0173 0.109159 +90.0097 0.483219 +92.0504 0.334957 +93.9968 2.468173 +97.0408 0.472611 +102.0348 0.399028 +105.9604 10.542836 +107.0125 1.574078 +120.0456 0.126032 +122.036 4.044624 +124.0515 0.903416 +132.0453 0.140353 +139.0387 2.742462 +145.0408 1.20718 +148.0405 0.141886 +154.0622 27.065733 +159.0324 0.513464 +160.0405 0.327012 +176.0352 0.708 +180.9838 0.472295 +181.9919 0.134088 +182.0282 0.878279 +204.0303 1.411626 +209.0027 5.495638 +210.0104 1.364747 +211.0183 1.013582 +236.9974 0.529336 +239.9973 67.891764 +264.9927 6.96654 +267.0082 100 +269.0236 2.351179 +288.9959 40.439252 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00674799997568698 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.0708 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +61.9705 32.376907 +63.9624 64.498431 +65.0144 19.986775 +65.9985 16.551538 +75.024 0.378795 +78.9859 75.353939 +82.0173 2.022278 +90.0098 2.823171 +92.0505 1.201746 +93.9968 9.804921 +97.0407 2.286475 +102.0349 2.340003 +105.9604 25.620806 +107.0125 13.20338 +108.0202 0.38686 +116.0141 0.382256 +117.0219 0.618528 +118.0299 1.219365 +120.0092 0.293818 +120.0455 0.454224 +122.036 27.139626 +124.0516 3.865696 +132.0455 0.352305 +139.0387 15.167225 +143.0253 0.512675 +145.0407 3.391631 +146.0248 0.554005 +148.0404 0.60878 +154.0622 45.95102 +159.0325 0.433416 +160.0402 0.312188 +176.0353 1.222797 +180.984 5.534824 +181.9921 1.754232 +182.0282 8.052263 +194.9994 6.992184 +201.0307 1.1319 +204.0301 2.745696 +209.0026 55.758912 +210.0105 5.153152 +211.0182 5.166928 +236.9976 1.116373 +239.9973 100 +264.9926 10.817139 +267.0082 35.598497 +269.0236 2.294178 +288.9959 37.004621 + +# SampleName = Corticosterone +# InChI = InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +# InChIKey = OMFXVFTZEKFJBZ-HJTSIMOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014559999954144587 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2217 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001000100000100000000100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 2.18369 +51.0229 2.142897 +52.0307 0.1378 +53.0022 2.454243 +53.0386 16.075474 +53.9974 0.486598 +55.0179 8.559058 +55.0543 18.533635 +57.0335 1.17114 +63.0229 0.82702 +65.0386 22.082679 +66.0464 1.096466 +67.0542 26.576363 +67.9893 0.477487 +69.0335 2.80486 +69.0699 1.977139 +71.0492 0.144546 +77.0385 15.406188 +78.0464 3.640043 +79.0542 50.751576 +80.062 0.875348 +81.0335 2.963474 +81.0699 11.742384 +82.0413 0.550742 +83.0491 5.877472 +89.0386 0.447151 +91.0542 100 +92.062 0.961578 +93.0699 9.304227 +94.0413 2.171064 +95.0492 40.661191 +95.0855 4.125276 +97.0648 9.175749 +99.044 0.260939 +102.0464 1.168403 +103.0542 14.077762 +104.0621 3.566514 +105.0448 22.673166 +105.0699 32.612658 +106.0418 0.158865 +106.0776 0.210458 +107.0491 5.90021 +107.0855 1.49859 +108.057 0.813603 +109.0648 4.207804 +111.0444 0.123164 +115.0543 30.945608 +116.0621 7.501137 +117.0699 12.738778 +118.0777 0.807733 +119.0492 0.771423 +119.0603 0.669063 +119.0856 6.579176 +120.057 0.416047 +121.0648 8.54506 +122.0722 0.12255 +123.0804 1.670714 +126.0463 0.519431 +127.0543 1.640612 +128.0621 31.992672 +129.0699 17.775093 +130.0778 4.233479 +131.0492 2.49546 +131.0856 4.208525 +132.0569 1.284168 +133.0648 2.761465 +133.1012 0.600754 +135.0802 0.193067 +139.0543 0.209985 +140.062 0.166596 +141.0699 21.827782 +142.0778 5.846804 +143.0855 3.191635 +144.0571 0.822529 +144.0932 0.493465 +145.0649 3.675178 +145.1013 0.700306 +146.0726 0.606977 +147.0804 3.060531 +148.0883 1.997168 +152.0621 5.172903 +153.0699 9.464705 +154.0777 2.885727 +155.0604 4.568684 +155.0855 4.938393 +156.0932 0.916046 +157.0648 1.10929 +157.1013 0.510195 +158.0727 0.183495 +159.0804 0.792891 +160.0883 0.176611 +161.0963 0.189764 +165.0699 9.106371 +166.0777 2.009571 +167.0856 3.602561 +168.0936 0.885956 +169.065 1.027036 +169.1012 0.698786 +171.0804 0.186131 +171.1168 0.109082 +172.0881 0.127064 +173.096 0.185644 +174.1038 0.22415 +176.0619 0.118565 +177.0704 0.130956 +178.0777 4.705224 +179.0856 3.226714 +180.0933 0.662284 +181.101 1.02175 +183.0804 0.208532 +183.1172 0.145633 +185.0959 0.118458 +189.0695 0.892405 +190.0778 0.766982 +191.0855 1.7821 +192.0935 0.798231 +193.1013 0.63884 +194.1085 0.10704 +195.08 0.133142 +195.1168 0.197207 +202.0779 0.981146 +203.0854 0.833223 +205.101 0.471213 +215.0857 0.233543 +216.0928 0.129787 +217.1009 0.177715 + +# SampleName = Metconazole +# InChI = InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +# InChIKey = XWPZUHJBOLQNMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1524 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001100111100100110011001100110101110111111001010011100111001111011011110111111000000000000000000000000000 +69.07 0.153003 +70.04 100 +81.0699 0.156009 +95.0855 0.965463 +107.0855 0.293625 +125.0152 2.948964 +139.031 0.351173 +151.0311 0.225715 +163.031 0.391389 +177.0465 1.66928 +191.0621 0.283488 +233.1093 1.644002 +320.1524 56.285529 + +# SampleName = Metconazole +# InChI = InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +# InChIKey = XWPZUHJBOLQNMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1524 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001100111100100110011001100110101110111111001010011100111001111011011110111111000000000000000000000000000 +59.0493 0.677709 +67.0543 0.5686 +69.07 0.202655 +70.04 100 +81.07 0.181441 +89.0386 0.720891 +91.0542 0.201952 +93.0699 0.221838 +95.0856 1.072975 +98.9997 0.280999 +103.0543 0.431452 +107.0856 0.176573 +115.0542 0.51113 +116.0621 0.466546 +125.0153 18.768584 +128.062 0.41145 +129.07 0.146578 +139.0309 0.491705 +141.0698 0.283919 +142.0778 1.137339 +151.0309 0.459547 +155.0603 0.154522 +156.0935 0.167597 +163.0307 0.363664 +177.0467 0.403438 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006256000006032991 +# MSLevel = MS2 +# IonizedPrecursorMass = 418.0138 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +96.0556 0.121842 +136.0506 0.187661 +139.0502 0.159842 +140.026 0.577618 +151.0615 0.238686 +157.0607 0.131167 +164.033 0.132328 +165.0406 0.132905 +173.9874 5.933791 +174.995 100 +179.0562 0.713708 +180.04 0.12575 +180.0639 0.499535 +181.0718 0.654505 +189.9821 7.841793 +190.9897 0.643063 +228.0312 3.833416 +229.0392 0.975045 +237.9491 3.087655 +240.0089 0.59672 +261.0289 0.992028 +283.1062 0.16527 +284.1138 0.230736 +303.0516 0.313096 +304.0596 0.455913 +318.0752 1.552522 +319.0832 1.816712 +322.0259 0.582701 +354.0519 4.88356 +418.0139 11.149837 + +# SampleName = Corticosterone +# InChI = InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +# InChIKey = OMFXVFTZEKFJBZ-HJTSIMOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014559999954144587 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2217 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001000100000100000000100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 8.048335 +51.023 10.428585 +52.0309 0.120409 +53.0022 4.324063 +53.0386 25.884886 +53.9975 0.857581 +55.0179 10.091173 +55.0542 16.294035 +57.0335 1.78381 +62.0151 0.245055 +63.0229 3.447809 +65.0386 52.326125 +66.01 0.249189 +66.0464 2.728839 +67.0542 19.246594 +67.9892 0.799393 +68.997 0.146864 +69.0335 1.713761 +69.0699 1.312489 +74.0148 0.15321 +75.0229 0.529708 +76.0308 0.165815 +77.0385 23.759893 +78.0464 9.103481 +79.0542 41.920859 +80.062 0.881663 +81.0335 4.058104 +81.0699 5.27645 +82.0413 1.06834 +83.0491 3.376981 +89.0386 3.958967 +90.0464 0.624859 +91.0542 100 +92.062 0.768426 +93.0699 2.889266 +94.0413 3.283711 +95.0492 62.074481 +97.0648 3.219292 +102.0464 4.007217 +103.0542 17.562573 +104.062 2.78334 +105.0448 35.707505 +105.0699 15.341536 +106.0416 0.137306 +107.0491 4.357913 +108.057 0.599509 +109.0649 1.520561 +113.0385 0.156588 +115.0542 61.633816 +116.0621 5.218475 +117.0699 8.525556 +119.0491 0.721546 +119.0609 0.174372 +119.0856 1.381783 +120.0572 0.210112 +121.0649 1.383438 +123.0801 0.152608 +126.0464 1.391574 +127.0542 3.552604 +128.0621 44.43706 +129.0699 12.23071 +130.0778 1.128341 +131.0492 2.962367 +131.0856 1.321188 +132.0571 0.856555 +133.0648 1.290329 +139.0541 1.238959 +140.0618 0.235338 +141.0699 19.430283 +142.0778 1.807216 +143.0856 0.916218 +144.057 0.701111 +145.0648 3.92288 +147.0805 2.440563 +148.0883 0.568499 +150.0463 0.190609 +151.0544 0.24654 +152.0621 12.506796 +153.0699 9.085115 +154.0775 1.094867 +155.0604 7.028428 +155.0855 1.87239 +156.0932 0.140989 +157.0648 0.661292 +159.0803 0.148281 +163.0542 0.234442 +164.0619 0.612987 +165.0699 12.562859 +166.0778 1.461782 +167.0856 1.34738 +168.0568 0.190791 +169.0647 1.283699 +176.0621 0.884718 +177.0698 0.844354 +178.0777 5.472659 +179.0603 0.296919 +179.0856 0.954359 +181.065 0.236112 +189.0699 1.936973 +190.0777 0.921023 +191.0856 1.322316 +192.0932 0.317561 +202.0776 1.167264 +203.0856 0.234209 +215.0856 0.261428 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0020039999526488828 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1864 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.0189 7.339489 +57.0346 100 +59.0139 3.265905 +65.0033 1.380178 +65.0397 18.893326 +67.019 5.284672 +69.0345 4.413693 +71.0139 0.950803 +77.0395 1.23362 +79.0553 10.528575 +80.0267 3.265476 +81.0344 3.525547 +89.0396 4.640075 +91.0553 9.565326 +93.0345 21.936712 +95.0138 0.920762 +95.0502 11.342905 +101.0397 5.815543 +102.0473 1.112811 +103.0553 1.682306 +105.0348 1.171177 +105.071 1.462362 +106.0424 6.287833 +107.0502 41.117146 +108.0217 11.777 +109.0294 0.881065 +109.0659 12.699264 +115.0552 6.985218 +117.0348 3.486064 +117.071 1.125471 +119.0502 32.222382 +121.0295 23.312598 +121.0659 7.008392 +122.0374 29.854493 +123.0452 12.936804 +129.0347 10.083751 +129.0711 0.946726 +130.0423 13.048386 +131.0502 5.981199 +133.0661 1.224393 +134.0374 7.06547 +135.0453 7.891603 +136.0529 3.238224 +137.0604 0.784075 +143.0502 13.357381 +144.0579 2.965279 +145.0294 4.451244 +145.0658 15.340313 +146.0373 5.238752 +147.0452 45.621391 +148.053 6.769565 +149.0608 13.364891 +156.0579 1.124828 +157.0656 1.367303 +158.0374 1.48103 +159.0451 6.365726 +159.0822 0.661764 +169.0659 1.199287 +173.0604 0.742446 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006256000006032991 +# MSLevel = MS2 +# IonizedPrecursorMass = 418.0138 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +68.9971 0.15742 +70.0288 0.15717 +77.0384 0.198767 +81.0447 0.183738 +82.0399 0.500753 +83.0241 0.279663 +94.0036 0.568764 +95.024 0.154889 +95.0491 0.182943 +96.0556 0.638557 +100.0393 0.177882 +104.0494 0.809921 +105.0447 0.163379 +105.0573 0.206436 +109.0397 0.414506 +112.0075 0.160872 +113.0152 0.568108 +120.0445 0.113503 +123.0187 0.219696 +124.0506 0.189856 +125.0345 0.196194 +126.0105 0.185241 +127.0183 0.225653 +128.0261 0.151867 +129.0102 0.260384 +130.0399 0.288864 +136.0381 0.209641 +137.0348 0.301068 +138.0105 1.338556 +139.0059 0.744719 +139.0183 0.913648 +139.0499 0.345468 +140.0261 45.584072 +146.9763 1.322964 +151.0613 0.543047 +152.0452 0.185572 +154.0055 0.280778 +156.0208 0.198939 +157.0611 0.185964 +161.9871 0.203712 +165.0407 1.054025 +173.9873 6.888441 +174.995 100 +179.0563 2.716383 +180.0323 0.49205 +180.0403 0.346201 +181.0718 0.309922 +189.9821 3.690276 +190.9897 0.17495 +194.0478 0.146377 +198.9824 0.482169 +205.0276 0.161626 +207.0433 0.173136 +224.9979 0.154039 +240.0089 0.535745 +243.1002 0.134961 +269.0901 0.160974 +284.1147 0.288909 +304.0596 0.93515 +318.0753 0.175986 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006256000006032991 +# MSLevel = MS2 +# IonizedPrecursorMass = 418.0138 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +61.9793 0.414878 +67.0291 0.766703 +68.0132 0.677482 +68.0244 0.684654 +68.9972 0.389176 +69.0447 0.330489 +70.0288 0.730272 +75.0229 0.969565 +77.0386 1.993486 +78.0339 0.229667 +78.0465 0.282977 +79.0543 0.302845 +81.0447 1.154255 +82.0287 0.385254 +82.04 2.103213 +83.024 0.51462 +86.9996 0.201691 +90.0339 0.45163 +93.0574 0.195259 +94.0036 1.789378 +95.024 0.38707 +95.0492 3.390125 +96.0444 0.524149 +96.0557 0.422638 +98.0237 0.219271 +98.9996 0.481802 +102.0338 0.620338 +103.0417 0.229823 +104.0495 13.225803 +105.0448 2.476619 +105.0573 4.287754 +109.0396 1.092424 +110.9996 0.404639 +112.0075 1.239493 +113.0153 9.966031 +114.0105 0.225899 +120.0444 0.3102 +122.9996 0.856305 +123.0188 0.195783 +126.0105 0.259547 +127.0183 1.287483 +127.0503 0.221484 +128.0261 0.106094 +129.0102 0.624667 +130.04 0.837339 +131.0603 0.18118 +137.0346 0.305189 +138.0106 2.511824 +139.0059 2.180096 +139.0184 1.288821 +140.0262 100 +146.9762 0.836691 +147.055 0.201114 +153.0215 0.27215 +155.0451 0.18873 +157.9686 0.219372 +171.0666 0.271691 +173.9872 13.265965 +174.995 16.150874 +179.0564 0.562021 +189.9821 0.170065 +205.0278 0.428326 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04574399997636647 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.9993 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +65.9983 0.114385 +66.0096 0.434175 +111.0677 0.638504 +164.0338 0.754558 +179.0574 100 +301.0373 0.407203 +337.0149 0.385215 +352.0369 0.552157 +415.9993 36.464769 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04574399997636647 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.9993 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +65.0145 0.191629 +65.9985 0.722385 +78.0224 0.116917 +107.0125 0.250637 +108.0204 0.102409 +111.0677 8.051042 +120.0442 0.205579 +122.0122 0.31885 +122.036 0.179883 +123.02 0.629233 +149.0468 0.240054 +164.0341 10.426716 +179.0574 100 +301.0373 0.863001 +302.0451 0.556647 +416.0001 0.130975 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +53.0022 0.725658 +53.9975 0.153173 +65.0386 0.16444 +68.0495 14.887075 +69.0335 100 +79.0542 0.297587 +91.0543 4.60563 +93.0573 0.632892 +93.07 0.305095 +96.0808 5.036319 +97.0649 0.423315 +105.07 0.870021 +106.0652 6.774828 +107.0492 0.228432 +107.073 3.932425 +108.0808 10.824523 +109.0648 1.258951 +116.0495 0.830992 +117.0572 0.442447 +117.07 0.40247 +118.0652 0.531832 +119.0605 0.9235 +119.0731 0.309785 +119.0857 0.262443 +120.0808 0.294252 +121.0887 5.694477 +130.0652 0.692493 +131.0855 0.21911 +132.0446 0.298129 +132.0809 0.329871 +134.0601 19.837499 +134.0965 5.833495 +136.1122 28.501868 +143.073 0.898629 +144.0804 0.205021 +146.0602 0.151377 +146.0966 0.256265 +148.112 0.307707 +156.0813 0.119315 +158.0965 4.553089 +160.0759 0.410887 +161.0836 0.473498 +162.0914 1.265102 +162.1276 0.242744 +171.1043 0.162027 +174.0914 0.354776 +175.0993 0.137724 +176.1071 0.793925 +176.1436 0.362753 +186.1277 0.411319 +204.1385 7.013321 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04574399997636647 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.9993 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +64.0068 0.167666 +65.0144 2.672725 +65.9985 10.515217 +66.0097 12.17592 +78.0224 3.157976 +79.0176 0.899877 +79.0303 0.101893 +82.0174 0.490071 +92.0255 0.16521 +93.0095 1.121479 +95.0251 0.780374 +96.0328 0.108714 +96.0441 0.144923 +98.0247 1.241075 +107.0125 3.628819 +108.0204 1.888576 +109.0044 1.503076 +110.0122 0.182278 +111.0677 36.101899 +120.0203 0.164694 +120.0442 2.29744 +121.0282 1.192795 +122.0122 4.196933 +122.0359 0.755091 +123.0201 4.219346 +134.0234 1.031815 +135.0313 1.796811 +136.0391 1.050526 +137.0232 0.397029 +149.0467 1.167557 +151.0263 0.126883 +163.0262 1.952603 +164.034 71.210645 +165.0418 0.43858 +179.0574 100 +203.0135 0.170779 +270.0187 0.537755 +301.0374 0.725694 +302.0446 0.582807 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +53.0022 3.00335 +53.9975 0.599013 +54.01 0.178854 +65.0386 2.181503 +67.0543 0.201602 +67.9893 1.166538 +68.0495 14.372467 +69.0335 100 +77.0385 0.384758 +78.0464 0.149286 +79.0542 1.943929 +89.0386 0.277578 +91.0543 22.988768 +92.062 0.236394 +93.0574 8.002491 +93.0699 0.555399 +95.0493 0.472881 +96.0808 0.229351 +103.0542 0.20187 +104.0495 0.306485 +105.0447 0.286756 +105.07 0.76116 +106.0652 28.24438 +107.073 9.25057 +108.0808 9.265046 +109.0648 1.17562 +115.0543 0.567232 +116.0495 1.621755 +117.0574 1.275281 +117.07 0.555057 +118.0652 1.536913 +119.0366 0.469689 +119.0605 0.884 +119.073 1.424308 +119.0857 0.151076 +120.0808 0.839175 +121.0887 8.892186 +129.0698 0.228184 +130.0652 1.032195 +132.0444 1.018134 +132.0808 0.608099 +133.0886 0.103939 +134.06 3.607199 +134.0965 4.979826 +136.1122 4.680393 +142.0652 0.206926 +143.073 1.534192 +146.0601 0.764272 +146.0963 0.350817 +156.0809 0.355847 +158.0965 0.858927 +160.0758 0.484957 +174.0916 0.28505 + +# SampleName = Monolinuron +# InChI = InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = LKJPSUCKSLORMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01872800001478936 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0582 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000010000000001000001110000001100110010100001000010101000000111000000101000111100101111111111000000000000000000000000000 +58.0288 1.451155 +60.0444 1.651458 +62.0601 0.61936 +63.0229 1.608401 +65.0386 3.112988 +72.9839 7.797385 +81.0335 0.263645 +90.0337 4.956268 +91.0415 5.917905 +92.0493 6.236828 +93.0571 1.161738 +98.9995 100 +100.0072 6.142848 +105.0447 1.063846 +106.065 0.290524 +108.0443 0.376217 +110.06 0.575754 +114.0105 0.44895 +119.0602 23.115469 +120.0442 0.221285 +120.0682 0.570171 +126.0103 25.89684 +127.0181 43.792404 +128.0258 0.239586 +129.0446 0.370792 +131.0602 0.762753 +133.0394 0.363584 +139.0055 0.304788 +140.0258 0.920208 +141.021 0.565067 +147.055 6.939134 +148.0629 3.890504 +168.0081 0.41337 +183.0318 1.946066 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +50.0151 1.324988 +51.023 3.691601 +52.0182 0.728023 +53.0022 23.180789 +53.0386 5.763941 +53.9975 5.119046 +54.0101 1.213016 +55.018 0.549254 +62.015 0.296745 +63.023 4.95257 +64.0307 0.97128 +65.0386 66.1036 +66.0464 7.927032 +67.0417 0.73403 +67.9893 5.513068 +68.0495 8.896328 +69.0335 47.842701 +75.0229 0.328525 +77.0386 10.406987 +78.0087 1.381512 +78.0338 0.715153 +78.0464 3.634498 +79.0542 19.370932 +80.0494 1.063585 +81.0335 0.699343 +89.0386 6.411791 +90.0339 1.40449 +90.0465 2.433691 +91.0417 2.235657 +91.0543 42.74545 +92.0495 2.451473 +92.0621 0.748995 +93.0574 47.978186 +94.0415 0.343565 +95.0492 18.178274 +96.0445 0.385206 +102.0465 0.217621 +103.0543 1.898859 +104.0496 2.322957 +104.0621 0.246935 +105.0448 10.159594 +106.0652 100 +107.073 3.525595 +108.0808 0.699023 +109.0646 0.372876 +115.0543 6.115925 +116.0495 1.24021 +116.0623 0.183479 +117.0574 3.60211 +118.0652 4.324902 +119.0366 0.783052 +119.0729 0.376835 +120.0808 1.496491 +128.0494 0.961646 +128.062 0.839479 +130.0652 2.316652 +131.0731 0.364222 +132.0444 0.305863 +132.081 0.230878 +134.0962 0.226397 +140.0497 0.232091 +142.0653 0.724553 +143.0735 0.30052 +146.0599 0.826972 +154.0647 0.210703 +156.0806 0.223896 + +# SampleName = Monolinuron +# InChI = InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = LKJPSUCKSLORMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01872800001478936 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0582 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000010000000001000001110000001100110010100001000010101000000111000000101000111100101111111111000000000000000000000000000 +58.0288 0.946844 +60.0445 3.919739 +62.0601 2.197061 +63.0229 0.850457 +65.0386 1.189048 +72.9838 3.150001 +81.0335 0.188332 +90.0337 7.508564 +91.0415 5.24464 +92.0494 2.754124 +93.0571 1.45858 +98.9995 100 +100.0073 3.223435 +105.0445 0.551575 +106.065 0.854605 +108.0443 0.741021 +110.0599 0.117722 +114.0104 0.221994 +119.0602 25.958757 +120.0444 0.13811 +120.0681 1.399811 +126.0103 75.688445 +127.0181 63.760052 +129.0446 0.135875 +130.0528 0.113988 +131.0602 1.549706 +133.0395 0.317952 +139.0056 0.150203 +140.0259 1.265924 +141.0211 0.363598 +141.0336 0.137208 +147.0551 12.475419 +148.0628 15.460634 +155.0368 0.180716 +168.0082 0.450394 +183.0318 4.816754 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031335999977955 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0738 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +56.013 0.136282 +72.0443 100 +122.06 0.155688 +149.0472 0.119441 +156.021 1.754689 +184.016 1.371296 +194.1046 0.252596 +229.0738 71.994319 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031335999977955 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0738 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +56.0131 1.444388 +72.0443 100 +78.0338 0.571021 +79.0178 0.226746 +80.013 1.449294 +95.0491 0.191154 +106.0287 3.754559 +122.06 0.51584 +129.0102 0.20269 +134.0236 0.319405 +149.0471 0.972622 +156.0211 10.054637 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = JYGXADMDTFJGBT-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 112 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 7.91739 +51.0229 7.942066 +52.0307 0.121431 +53.0022 3.512789 +53.0386 20.79878 +53.9975 0.749478 +55.0179 7.764679 +55.0543 9.164856 +57.0335 1.306917 +61.0075 0.136371 +62.015 0.50542 +63.0229 3.492929 +65.0386 44.055659 +66.0464 2.607841 +67.0542 11.400868 +67.9892 0.494202 +69.0335 0.811168 +69.0699 1.132435 +74.015 0.244305 +75.0229 0.820297 +77.0385 23.561129 +78.0464 11.116318 +79.0542 36.354435 +80.0622 0.937698 +81.0335 3.394142 +81.0699 3.77082 +82.0414 0.924704 +83.0491 2.850479 +89.0386 4.745283 +90.0465 0.292907 +91.0543 100 +92.0621 0.603435 +93.0699 2.808749 +94.0414 2.601326 +95.0492 57.630895 +97.0648 1.861737 +101.0386 0.290521 +102.0465 7.440278 +103.0542 15.89267 +104.0621 2.567871 +105.0448 28.740949 +105.0699 13.463636 +106.0778 0.195892 +107.0491 4.138742 +108.057 0.564076 +109.0648 1.17963 +114.0464 0.254178 +115.0543 79.821521 +116.0621 7.653284 +117.0699 8.39822 +118.078 0.177761 +119.0492 0.756099 +119.0605 0.135733 +119.0856 1.096049 +120.0569 0.170251 +121.0649 1.585415 +126.0465 2.572587 +127.0542 5.784 +128.0621 64.767265 +129.0699 15.587952 +130.0777 1.040097 +131.0492 2.951846 +131.0856 1.334341 +132.057 0.626968 +133.0649 1.274413 +139.0543 2.419173 +140.0621 0.254995 +141.0699 25.419434 +142.0778 2.397472 +143.0855 1.330099 +144.0569 1.10465 +145.0649 5.902655 +147.0805 2.024776 +150.0464 0.472082 +151.0544 0.627189 +152.0621 23.395202 +153.0699 14.640792 +154.0778 2.630159 +155.0604 9.293805 +155.0855 2.222071 +157.0648 0.762246 +159.0808 0.196477 +163.0543 0.722517 +164.062 1.371905 +165.07 25.272496 +166.0777 2.48447 +167.0856 2.393917 +168.0569 0.678791 +169.0649 2.47113 +169.1013 0.216497 +176.0622 1.588926 +177.0698 1.909444 +178.0778 9.36962 +179.0605 0.784204 +179.0856 2.539442 +180.0934 0.168336 +181.0648 0.982481 +181.1013 0.222332 +182.0728 0.161533 +189.0699 4.399567 +190.0776 1.591739 +191.0855 1.747262 +192.0934 0.481382 +195.0804 0.168336 +201.0699 0.166887 +202.0777 2.460457 +203.0858 0.795565 +205.1019 0.161693 +213.0695 0.139276 +215.0855 0.487146 +226.0775 0.202708 +228.0938 0.158792 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0020039999526488828 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1864 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +57.0345 0.152682 +123.0449 0.165019 +125.0607 0.897511 +149.0605 0.123697 +203.1076 0.73025 +299.1652 5.155842 +301.1809 30.56783 +311.1661 0.185339 +327.1603 15.712896 +329.1755 100 +341.1754 4.876072 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031335999977955 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0738 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +50.0151 14.122307 +51.023 33.835158 +52.0182 53.498139 +53.0022 1.764723 +56.0131 49.015374 +62.0151 1.709816 +63.0229 10.751735 +65.0022 1.353776 +65.0386 1.695613 +72.0443 100 +72.9839 0.525989 +74.015 2.301154 +75.0229 2.977245 +77.0386 0.291854 +78.0338 9.492899 +79.0178 2.876513 +80.013 11.740955 +84.984 0.368953 +85.9917 1.129108 +86.9996 1.382507 +106.0288 1.371443 +114.0106 0.706373 + +# SampleName = Oxyfluorfen +# InChI = InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 +# InChIKey = OQMBBFQZGJFLBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617199999756849 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 230 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001010000110000001100110100111000010010111100100111101010011110101011011111111111000000000000000000000000000 +53.0024 2.674749 +57.0137 0.264223 +63.023 0.649617 +64.0183 1.429706 +65.0261 8.575299 +65.0387 1.743167 +67.0179 0.37717 +67.0417 0.586646 +68.0132 0.636098 +68.9947 2.140621 +68.9971 2.531737 +72.9839 0.302424 +76.0182 17.636679 +77.026 0.387749 +77.0385 1.125753 +78.0339 1.142544 +78.0464 5.740708 +79.0178 4.813582 +80.0133 0.393977 +81.0135 2.224098 +84.9651 0.334086 +89.0386 0.617372 +91.0542 0.398922 +93.0209 11.815375 +93.9924 0.376697 +94.0288 0.418004 +95.0366 1.458049 +95.0492 0.423371 +96.008 1.224611 +96.0444 1.39758 +96.9841 0.511118 +99.0042 0.354467 +104.0131 1.159294 +105.0448 0.40701 +107.0128 3.517934 +108.0369 1.138632 +108.9839 0.414634 +113.0197 0.451964 +113.0386 7.260789 +116.9901 0.407941 +120.0371 0.581291 +124.0074 1.131851 +124.0394 1.952943 +126.0465 0.35146 +127.0416 0.602938 +128.0496 3.055531 +128.0621 1.605434 +131.0104 1.229468 +131.0292 0.368521 +132.0181 25.396563 +132.0369 2.874685 +133.0448 0.51937 +136.0074 1.14551 +136.0319 2.186047 +138.0277 1.464349 +138.0338 1.833784 +139.0416 1.699216 +139.0547 0.403711 +140.0494 100 +141.0143 1.326723 +141.057 1.261067 +141.0698 1.585093 +143.0057 0.950333 +143.0368 0.31339 +144.0182 5.995255 +144.0368 2.686751 +145.0258 0.423137 +146.9808 1.370772 +146.9998 1.044728 +147.0477 1.162067 +148.0075 4.354111 +148.0181 1.311385 +149.015 0.872895 +151.0354 2.868505 +152.0023 3.366667 +156.0182 6.559832 +156.0243 0.631859 +156.0443 1.977602 +156.9963 1.818901 +157.0259 0.546785 +157.0322 0.417384 +157.0522 2.489693 +158.0336 3.567318 +158.04 15.428486 +158.9808 1.81594 +159.0165 2.289266 +159.0477 1.177707 +160.0319 3.589628 +161.0198 3.07489 +161.0267 0.528594 +162.0276 14.779025 +162.9949 0.643502 +163.0232 2.605768 +164.043 0.264163 +164.9909 2.454315 +166.987 15.26237 +167.0058 4.983687 +168.0013 2.053571 +168.0245 2.784607 +168.0444 5.838504 +168.0567 0.45903 +169.0258 7.197351 +169.0323 5.459752 +169.0519 2.134415 +170.0337 7.093112 +170.0409 0.426363 +172.0315 3.372323 +173.0511 0.440133 +174.0103 5.859724 +174.9754 0.652655 +174.9868 8.094324 +175.0187 1.918081 +175.0351 1.269152 +175.0423 0.407101 +176.002 17.149696 +176.0306 3.22156 +176.9913 7.419299 +176.9988 0.483973 +177.0388 0.604641 +177.0511 4.472942 +178.9869 37.779553 +180.013 1.409004 +181.0258 2.642882 +182.0221 4.285033 +182.0337 57.696268 +183.0292 3.420076 +183.0416 4.351714 +184.0519 18.351183 +184.9965 2.929563 +185.0203 0.332754 +186.0158 0.714519 +186.0285 7.916737 +186.0546 2.64053 +187.0428 28.342259 +188.0305 2.357151 +188.0507 1.885943 +189.0384 53.219639 +190.0463 4.503597 +190.987 3.227566 +191.0126 0.34871 +191.0411 2.012333 +192.0012 5.282906 +193.0028 1.327751 +193.9741 1.407006 +194.0337 0.317031 +194.9823 1.919282 +195.0416 10.227981 +195.9896 1.074998 +196.0375 3.629404 +196.0496 1.125104 +197.0208 1.298059 +197.0451 2.874384 +197.0591 1.518447 +197.9919 0.445402 +198.0045 0.376706 +198.0352 5.983256 +200.0445 1.769295 +200.9982 3.254304 +201.986 0.335447 +202.0056 1.516642 +203.0132 14.724902 +203.9829 1.390062 +203.9949 5.799355 +204.0214 3.040519 +205.0019 0.483034 +205.0336 1.481381 +205.046 0.591488 +206.0207 1.634149 +206.0413 3.106515 +207.0292 16.287506 +207.0414 2.592485 +208.037 6.966854 +209.021 1.710666 +209.0447 3.594542 +209.0574 1.203155 +210.0287 53.332211 +211.0119 1.258389 +211.0235 0.605287 +211.0603 2.407127 +212.0324 0.330403 +212.9923 0.351987 +214.9872 1.294802 +215.9947 0.476777 +216.0256 5.882072 +217.0026 5.493429 +217.0334 1.250517 +217.0457 0.530746 +218.0413 39.46419 +219.0329 0.565873 +220.9812 1.745009 +221.993 0.450731 +222.9769 17.787818 +223.0366 11.353863 +223.0473 1.190561 +224.0314 1.120774 +224.9913 8.404853 +225.0287 0.624107 +225.0396 2.59152 +225.0521 3.738308 +225.9864 1.105942 +229.0029 1.691868 +230.01 1.897606 +231.9962 0.581667 +232.9979 1.191176 +233.0409 10.31843 +234.0157 0.462651 +235.0241 4.820124 +236.0319 13.840669 +237.0398 18.547649 +238.0473 4.335114 +238.06 2.227149 +239.0551 0.544659 +239.9791 1.532777 +241.9978 1.718517 +243.9896 1.565778 +245.9928 2.434946 +249.0238 0.544955 +249.0521 1.941775 +249.9865 2.468658 +252.0022 3.77912 +254.0426 0.454031 +256.9984 2.063706 +263.043 1.002737 +265.0471 4.829826 +272.9927 0.561013 +274.0244 1.087794 +282.0374 1.657889 +284.9921 1.080836 +300.0036 3.958508 +301.0235 2.728095 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = JYGXADMDTFJGBT-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 20.238691 +51.023 29.423523 +52.0307 0.384252 +53.0022 5.210351 +53.0386 22.87894 +53.9975 1.18169 +55.0179 8.0333 +55.0542 7.106172 +57.0335 1.106955 +61.0073 0.403716 +62.0151 2.059524 +63.0229 10.270611 +65.0386 73.703272 +66.0464 3.291817 +67.0542 6.976529 +67.9893 0.821927 +68.9972 0.229295 +69.0335 0.966414 +74.015 1.255531 +75.0229 3.208467 +76.0307 2.283995 +77.0386 28.952342 +78.0464 17.589902 +79.0542 23.163873 +80.0621 0.223418 +81.0335 3.686865 +81.0699 1.135408 +82.0413 0.799823 +83.0492 1.735779 +89.0386 13.779096 +90.0465 0.283146 +91.0543 83.378138 +92.062 0.246133 +93.0699 0.906876 +94.0414 2.657818 +95.0492 62.468173 +97.0648 0.385899 +101.0386 0.400765 +102.0464 16.539488 +103.0543 14.145686 +104.062 1.487506 +105.0448 33.747235 +105.0699 4.509286 +107.0492 3.633953 +109.0648 0.715754 +114.0463 0.340089 +115.0543 100 +116.0621 3.865179 +117.0699 3.521089 +119.0493 0.418478 +119.0856 0.711519 +126.0464 5.938949 +127.0543 8.550352 +128.0621 60.855222 +129.0699 5.777794 +131.0492 2.345043 +131.0855 0.207223 +132.057 0.401475 +133.0647 0.317959 +139.0543 5.781611 +140.0621 0.281177 +141.0699 14.81122 +142.0777 0.326274 +144.0571 0.321661 +145.0649 6.568224 +147.0805 0.806198 +150.0464 2.393815 +151.0543 1.088428 +152.0621 29.91733 +153.0699 7.195829 +154.0778 0.939153 +155.0604 10.57682 +157.0651 0.274151 +163.0541 3.299711 +164.0621 2.795203 +165.07 20.714424 +166.078 0.43594 +167.0854 0.399077 +168.0572 1.570389 +169.0649 6.470537 +176.0621 3.787609 +177.0698 2.050627 +178.0777 5.456177 +179.0604 1.714014 +179.0856 0.873112 +181.065 0.23118 +189.0699 6.298186 +190.0779 0.324611 +191.0855 0.742116 +201.0699 0.220776 +202.0777 2.472621 +203.0856 0.238816 +213.0695 0.227934 +215.0857 0.365558 +219.0804 0.227784 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031335999977955 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0738 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +50.0151 2.766564 +51.023 9.695437 +52.0182 15.413767 +53.0022 0.44506 +56.0131 23.639599 +62.0151 0.147528 +63.0229 1.667508 +65.0022 0.200108 +65.0385 0.734789 +72.0444 100 +72.984 0.181275 +74.0151 0.201364 +75.0229 1.061794 +77.0384 0.140983 +78.0338 6.260442 +79.0178 2.62067 +80.0131 13.861497 +84.9838 0.107283 +85.9917 0.537252 +91.0417 0.152317 +95.0491 0.460952 +105.0447 0.102801 +106.0287 2.323904 +113.9867 0.226886 +114.0105 0.486168 +125.9865 0.4634 + +# SampleName = Metconazole +# InChI = InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +# InChIKey = XWPZUHJBOLQNMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1524 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001100111100100110011001100110101110111111001010011100111001111011011110111111000000000000000000000000000 +70.0399 7.337813 +125.0151 0.386673 +233.1088 0.103417 +320.1524 100 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0020039999526488828 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1864 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +57.0346 5.97327 +59.0138 0.336256 +69.0346 0.146828 +71.0139 0.135435 +73.0296 0.158691 +79.0553 0.219662 +81.0345 0.786748 +83.0503 0.377723 +85.0294 0.308745 +93.0345 0.164331 +95.0137 0.144671 +95.0502 0.877815 +96.0216 0.179303 +97.0658 0.866533 +99.0451 0.560914 +107.0502 1.764048 +107.0866 0.37362 +109.0658 17.40953 +111.0451 0.426304 +111.0815 0.120385 +119.0503 0.331263 +121.0658 0.888123 +121.1023 0.105618 +122.0373 2.652814 +123.0452 8.012385 +123.0816 9.594174 +124.0166 0.172533 +125.0607 8.717859 +133.0661 0.119846 +135.0452 1.831301 +135.0816 5.156126 +136.0529 8.942368 +137.0607 100 +138.0321 1.225301 +139.0395 0.183337 +145.066 0.196676 +147.0816 1.15034 +148.0527 0.204063 +149.0607 9.69592 +150.0322 0.70385 +151.04 4.039759 +151.0764 0.743926 +154.0271 0.11905 +159.0813 0.159597 +161.0971 2.583751 +162.0686 0.662214 +163.0764 3.078253 +165.0191 0.107534 +165.0919 0.839266 +167.0349 0.959518 +168.0427 0.65292 +173.0606 0.12709 +173.0972 0.112706 +175.0763 0.78068 +175.1126 1.722155 +176.084 0.771574 +177.0921 0.585167 +179.1077 2.168557 +187.0764 0.357049 +187.1127 0.174615 +189.0919 0.242336 +191.0713 0.160796 +191.1077 0.589939 +193.087 0.120181 +193.1234 0.114593 +203.1077 1.938884 +205.1232 0.805644 +217.0868 0.125638 +229.1232 0.188564 +233.1182 0.57869 +239.1442 0.137222 +241.1236 0.156057 +242.1313 0.101336 +243.1388 0.402892 +253.1232 0.258591 +255.1392 0.146292 +257.1546 6.42141 +259.1337 5.395743 +259.1697 0.302329 +269.1546 0.55902 +271.1339 6.612446 +283.1347 0.209 +283.1702 1.504696 +284.1417 1.750118 +285.1492 0.338624 +285.1864 0.116656 +286.1573 0.436718 +287.1658 0.180995 +296.1415 0.201867 +299.1652 0.792381 +301.1808 3.151373 +311.1654 29.68564 +312.1365 0.401385 +323.1656 0.143245 +325.1447 0.153906 +326.1522 3.921161 +329.1758 58.152732 +341.1757 0.935729 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 20.599503 +51.023 29.756136 +52.0307 0.911338 +53.0022 6.205315 +53.0386 26.10857 +53.9975 1.231894 +55.0179 10.878258 +55.0543 7.748065 +57.0335 0.964261 +62.015 1.845345 +63.0229 9.51903 +65.0386 78.176157 +66.0464 3.312737 +67.0542 7.736617 +67.9893 0.823684 +69.0336 0.255383 +74.0151 1.239954 +75.0229 2.935599 +76.0307 1.425706 +77.0386 33.978226 +78.0464 19.0446 +79.0542 32.49269 +81.0335 5.176404 +81.0698 1.412981 +82.0413 0.903352 +83.0491 3.374136 +89.0386 13.89356 +90.0463 0.403031 +91.0543 100 +92.0623 0.244642 +93.0699 1.02227 +94.0414 3.989794 +95.0492 75.689624 +96.0571 0.237076 +97.0649 0.682437 +102.0464 12.814855 +103.0543 19.324357 +104.062 2.2569 +105.0448 42.515457 +105.07 8.742673 +106.0414 0.23484 +107.0491 6.382542 +109.0647 0.308582 +115.0543 88.933928 +116.0621 3.431021 +117.0699 4.822529 +118.0415 0.243517 +119.0494 1.234595 +119.0857 0.673576 +121.0649 0.301068 +126.0465 4.713594 +127.0543 7.412621 +128.0621 56.299982 +129.0447 1.157006 +129.0699 7.187162 +130.0779 0.695509 +131.0492 3.680235 +132.0571 1.887856 +133.0649 1.197146 +139.0542 5.234679 +141.0699 13.350161 +142.0778 0.792399 +143.0855 0.261704 +144.0568 0.193455 +145.0649 5.316377 +147.0805 2.77738 +150.0463 1.706095 +151.0544 0.925101 +152.0621 24.824643 +153.07 6.998677 +154.0778 0.750528 +155.0604 8.57101 +157.0652 0.217464 +163.0542 3.135471 +164.062 2.641179 +165.07 20.757759 +166.0776 0.425769 +167.0856 0.795729 +168.057 1.235549 +169.0649 4.342244 +176.0622 3.775008 +177.0699 1.846352 +178.0778 5.972374 +179.0604 1.552 +179.0853 0.359978 +181.0649 0.352105 +189.07 5.696542 +190.0778 0.84855 +191.0856 0.813871 +196.0521 0.231984 +200.0624 0.420268 +201.0699 0.19516 +202.0777 2.128421 +203.086 0.218047 +215.0864 0.393753 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +50.0151 7.205711 +51.023 22.010672 +52.0182 1.569247 +53.0022 41.421393 +53.0386 12.567221 +53.9975 10.329744 +54.01 2.527607 +54.0339 1.671812 +55.0179 1.660796 +62.0151 1.79276 +63.023 15.528449 +64.0308 1.665766 +65.0386 100 +66.0464 24.138952 +67.0417 2.711451 +67.9893 8.931754 +68.0495 4.590251 +69.0335 22.190685 +75.0229 1.674761 +77.0386 21.936583 +78.0086 2.210399 +78.0339 2.002938 +78.0464 7.135094 +79.0542 26.867278 +80.0494 2.517648 +81.0336 1.130436 +89.0386 15.521542 +90.034 0.415102 +90.0465 4.213558 +91.0418 2.301215 +91.0543 31.718689 +92.0495 8.784805 +93.0574 43.492583 +94.0416 0.519308 +95.0492 41.414213 +96.0444 2.221926 +102.0464 1.052866 +103.0543 2.41714 +104.0494 2.243939 +105.0448 22.207106 +106.0652 69.744588 +107.0728 0.305081 +115.0543 7.280081 +116.0623 0.318329 +117.0575 2.858086 +118.0651 2.88275 +120.0807 0.503894 +128.0493 0.467699 +128.062 1.115803 +129.0448 1.152425 +130.0653 2.443236 + +# SampleName = Metconazole +# InChI = InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +# InChIKey = XWPZUHJBOLQNMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.1524 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001100111100100110011001100110101110111111001010011100111001111011011110111111000000000000000000000000000 +59.0493 0.289412 +69.0701 0.265594 +70.04 100 +81.0699 0.259636 +95.0856 1.32957 +107.0857 0.480835 +109.1012 0.189405 +125.0153 8.53292 +139.0309 0.725309 +142.0777 0.194956 +151.0309 0.566332 +163.0308 0.572869 +165.0466 0.116022 +177.0466 2.003597 +191.0624 0.473149 +233.1095 0.346509 +320.1525 1.269339 + +# SampleName = Corticosterone +# InChI = InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +# InChIKey = OMFXVFTZEKFJBZ-HJTSIMOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014559999954144587 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2217 +# NumPeaks = 176 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001000100000100000000100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 0.919658 +51.0228 0.92409 +53.0022 1.532804 +53.0386 9.07368 +53.9974 0.12735 +55.0178 9.397274 +55.0542 18.318253 +57.0335 1.508045 +57.0699 0.468715 +59.0491 0.119587 +61.0283 0.943228 +63.0227 0.183358 +65.0385 8.13665 +66.0464 0.528838 +67.0542 35.136771 +67.9892 0.249321 +69.0335 5.567956 +69.0698 4.99526 +71.0491 1.123044 +77.0385 9.315603 +78.0464 1.047314 +79.0542 59.625001 +80.062 0.68657 +81.0335 2.892266 +81.0699 28.567415 +82.0413 0.226252 +83.0491 14.647334 +87.0441 0.655977 +91.0542 100 +92.062 0.889724 +93.0699 32.869341 +94.0413 1.328898 +95.0491 25.027355 +95.0855 19.540044 +97.0648 34.292858 +99.0439 1.29433 +101.0598 0.109471 +103.0542 11.243583 +104.062 1.831774 +105.0447 11.060802 +105.0699 70.774362 +106.0413 0.154847 +106.0776 0.542465 +107.0491 8.464277 +107.0855 11.670295 +108.057 1.498088 +109.0648 19.056649 +111.0441 1.04049 +111.0805 0.246409 +115.0542 16.830951 +116.062 5.872865 +117.0698 22.821165 +118.0777 1.190102 +119.0604 2.164222 +119.0855 25.870239 +120.057 0.243817 +121.0648 45.136135 +123.0804 14.861114 +127.0542 0.928928 +128.062 22.759836 +129.0698 22.635537 +130.0777 9.397714 +131.049 1.237771 +131.0855 18.147924 +132.0569 1.695759 +132.0933 0.631394 +133.0647 3.876529 +133.1011 5.872597 +134.0726 0.682802 +135.0803 2.370995 +135.1167 0.563737 +137.096 0.22745 +140.0625 0.113751 +141.0698 20.225611 +142.0777 15.783232 +143.0855 12.247241 +144.057 0.963304 +144.0933 3.2936 +145.0647 4.385073 +145.1011 9.814825 +146.0725 2.169811 +146.1087 0.392837 +147.0804 4.340299 +147.1169 1.393684 +148.0882 5.371122 +149.096 0.841729 +152.0621 1.844714 +153.0698 7.26865 +154.0777 5.071483 +155.0604 3.211058 +155.0855 10.216831 +156.0933 7.924394 +157.0648 1.100182 +157.1012 5.560596 +158.0726 1.849652 +158.1091 0.516249 +159.0804 2.669241 +159.1167 2.528968 +160.0881 0.562703 +161.0959 2.17565 +162.1042 0.136481 +163.1116 2.994619 +165.0699 7.421225 +166.0778 2.864753 +167.0855 7.105166 +168.0933 3.161104 +169.1011 4.874155 +170.0725 0.196754 +170.1088 0.760048 +171.0805 0.896278 +171.1168 2.197599 +172.0883 0.28631 +173.096 1.005258 +173.1326 0.466333 +174.104 1.722597 +175.1113 0.385825 +176.12 0.177686 +178.0776 2.441784 +179.0854 5.400887 +180.0932 1.786461 +181.0646 0.516231 +181.1011 4.258483 +182.0728 0.17506 +182.1089 1.507785 +183.0802 0.277044 +183.1168 1.503775 +185.0958 0.842514 +185.1322 0.663015 +186.1038 0.156435 +187.1115 0.565266 +188.1199 0.151354 +189.0699 0.465318 +190.0774 0.528589 +191.0854 1.806633 +192.0932 1.377557 +193.1011 2.836741 +194.1089 1.180385 +195.0806 0.247157 +195.1167 1.917466 +196.1247 0.421201 +197.0956 0.439795 +197.1324 0.603791 +198.1039 0.209681 +199.1115 0.556188 +199.1479 0.235158 +200.1198 0.276349 +202.0774 0.464401 +202.1349 0.131507 +203.0856 1.007713 +204.0934 0.242208 +205.1014 1.6327 +206.1089 0.780292 +207.117 0.964351 +208.0883 0.216788 +208.1249 0.196239 +209.1324 0.771573 +210.1401 0.17134 +211.1113 0.256233 +211.1484 0.449572 +212.1194 0.224638 +213.1271 0.939075 +214.1348 0.191452 +215.0852 0.144508 +217.101 0.687748 +218.1088 0.128686 +219.1169 0.721772 +220.1243 0.177124 +221.0955 0.207084 +221.1322 0.250331 +223.1122 0.165602 +225.1273 0.279204 +227.1427 0.496178 +232.1244 0.127365 +235.1114 0.197678 +239.1432 0.481784 +268.1452 0.455472 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0020039999526488828 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1864 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +57.0346 11.951078 +59.0138 0.584337 +69.0346 0.316528 +71.0139 0.174305 +71.0503 0.178108 +79.0553 0.601758 +81.0345 0.9378 +83.0139 0.144351 +83.0503 0.685801 +85.0295 0.333467 +91.0553 0.214518 +93.0345 0.320742 +93.0709 0.207898 +94.0423 0.231293 +95.0138 0.258888 +95.0502 2.119699 +96.0217 0.175082 +97.0659 2.786834 +99.0451 0.61671 +106.0425 0.110262 +107.0503 4.650547 +107.0866 0.800653 +108.0217 0.476771 +109.0659 20.681215 +111.0451 0.374942 +111.0816 0.391174 +119.0502 1.838108 +119.0866 0.129098 +120.0583 0.155206 +121.0296 0.188885 +121.0659 1.816058 +121.1023 0.166565 +122.0374 13.059643 +123.0452 10.065152 +123.0816 7.686172 +124.0166 0.87393 +125.0243 0.327716 +125.0607 5.460359 +133.0659 0.369188 +133.1024 0.238331 +134.0375 0.132326 +135.0452 2.667583 +135.0816 5.637828 +136.053 11.361906 +137.0607 100 +138.0322 1.519196 +138.0684 0.125231 +139.04 0.223521 +145.0659 0.570896 +145.1024 0.121719 +146.0734 0.305091 +147.0452 0.62699 +147.0816 1.690192 +148.0529 1.088419 +149.0607 21.079963 +150.0322 0.800831 +150.0684 0.296943 +151.04 4.672515 +151.0765 0.628618 +153.0196 0.306032 +154.0271 0.700008 +159.0453 0.115348 +159.0815 0.398833 +160.0526 0.145025 +161.0609 0.384051 +161.0972 2.860125 +162.0686 1.361574 +163.0765 4.211689 +163.113 0.295836 +164.0842 0.248962 +165.0193 0.174177 +165.0919 0.336627 +167.035 0.985788 +168.0428 0.822122 +173.0605 0.252875 +173.0971 0.233265 +175.0764 1.11423 +175.1127 2.257189 +176.0842 1.010204 +177.092 0.431504 +179.1078 0.454264 +187.0764 0.747663 +187.1127 0.312122 +188.084 0.144327 +189.0924 0.226855 +191.0716 0.192446 +191.1077 0.289419 +201.0921 0.185249 +203.1075 0.616185 +205.1231 0.192159 +214.0999 0.16394 +215.1079 0.183748 +215.1441 0.1093 +227.1081 0.120996 +228.1154 0.117782 +229.1233 0.356804 +233.1179 0.357705 +239.1077 0.101166 +239.1438 0.158331 +241.1233 0.232559 +242.1309 0.139594 +243.1387 0.321863 +253.1235 0.42132 +256.1103 0.311689 +257.1546 1.768456 +259.1338 1.319407 +269.1546 0.800777 +271.1339 2.868103 +283.1702 0.714386 +284.1417 0.586614 +285.15 0.383941 +287.1657 0.127328 +299.1654 0.120407 +311.1654 2.656647 +326.1528 0.335677 +329.1759 2.664767 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0020039999526488828 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1864 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.0189 4.074708 +57.0346 100 +59.0138 2.289619 +65.0397 7.662586 +67.019 2.081821 +69.0346 3.307568 +71.0139 1.597764 +73.0297 0.271993 +77.0399 0.269007 +79.0553 8.642785 +80.0268 4.944432 +81.0346 4.582722 +83.0502 2.043148 +89.0393 0.274837 +91.0553 4.386512 +93.0345 12.407467 +93.0709 2.104926 +94.0425 1.675324 +95.0503 16.725944 +97.0659 3.046522 +101.0397 0.643513 +103.0554 2.020754 +105.0346 1.439161 +105.071 2.894033 +106.0424 5.73098 +107.0503 48.767678 +108.0217 13.870443 +109.0295 2.009593 +109.0659 27.023225 +111.045 0.320619 +115.0554 2.087295 +117.0347 1.017877 +117.071 0.489246 +119.0502 16.794547 +120.0578 0.825292 +121.0296 11.864547 +121.0659 18.80151 +122.0374 55.72348 +123.0452 23.766202 +123.0816 3.510247 +124.0165 0.476237 +129.0345 4.535305 +129.0711 0.636404 +130.0423 6.302834 +131.0501 5.02057 +133.0659 3.432687 +134.0374 19.956521 +135.0452 11.557435 +135.0817 1.627409 +136.0167 0.61202 +136.0529 12.213958 +137.0243 4.177505 +137.0608 11.547126 +143.0502 7.265616 +144.058 1.177902 +145.0293 1.050863 +145.0659 16.859097 +146.0375 3.053418 +147.0452 27.779061 +148.0531 20.014815 +149.0608 67.042903 +151.0401 0.287989 +154.0272 1.478972 +156.0581 0.341591 +157.066 2.663699 +158.0374 1.355416 +159.0451 6.702293 +159.0815 3.535129 +160.0532 1.005792 +161.0609 3.593921 +161.0973 1.462265 +163.0768 0.445597 +169.0657 0.540574 +171.0816 1.647812 +172.0532 1.500725 +173.0607 2.80979 +183.082 0.427824 +185.0607 0.590764 +187.0765 2.092769 +193.0659 0.251661 +195.0818 0.427895 +197.0607 1.062096 +198.069 0.458393 +199.0766 1.241884 +211.0766 0.368392 +213.0922 0.642447 +223.0766 0.520384 +227.1082 0.290548 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031335999977955 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0738 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +50.0151 0.576906 +51.0229 2.100639 +52.0182 2.921042 +56.0131 8.855426 +65.0386 0.366575 +72.0443 100 +75.0229 0.310029 +77.0386 0.175499 +78.0338 4.456604 +79.0178 2.128039 +80.013 10.988471 +95.0492 0.619419 +106.0287 4.633779 +125.9866 0.286262 +129.0102 0.258422 +134.0238 0.668796 +156.0209 0.482879 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006256000006032991 +# MSLevel = MS2 +# IonizedPrecursorMass = 418.0138 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +174.9947 7.737766 +228.031 0.829196 +237.949 0.788907 +318.0741 0.198603 +354.0519 0.773908 +418.0138 100 + +# SampleName = Oxyfluorfen +# InChI = InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 +# InChIKey = OQMBBFQZGJFLBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617199999756849 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000010000001000000110000000000000001010000110000001100110100111000010010111100100111101010011110101011011111111111000000000000000000000000000 +67.0179 0.164256 +68.9972 0.20604 +76.0182 0.195262 +79.0178 1.396846 +88.9788 0.322047 +93.0208 2.763045 +94.0287 0.292412 +95.0129 0.272384 +96.008 0.258268 +120.0081 0.772317 +121.0648 0.204381 +132.018 0.246251 +140.0494 1.300426 +149.0156 0.157672 +158.0402 0.327293 +164.9912 0.248378 +166.9871 2.418934 +174.0103 0.501651 +175.0184 2.718853 +178.9867 1.69179 +182.0335 0.285676 +187.0428 0.210597 +189.0386 2.67979 +191.013 0.153593 +193.0024 0.273373 +193.9978 1.106624 +194.9819 5.24375 +197.0446 0.287947 +200.998 0.159313 +203.0132 15.905556 +205.003 0.217568 +205.0329 0.154432 +205.9982 0.193806 +206.041 0.298928 +206.9931 0.588899 +207.0293 0.493553 +208.0369 4.428408 +209.0448 7.709689 +212.9927 0.612949 +216.0258 0.186725 +217.0027 8.179682 +217.9985 0.377582 +218.0411 0.220327 +219.0082 0.594378 +222.0118 0.620471 +222.9768 3.118566 +224.0075 8.074276 +224.0317 3.984935 +224.9914 0.534119 +225.0396 2.457045 +230.0004 11.489955 +231.9962 0.608564 +232.9976 0.882011 +233.0279 0.57057 +235.0241 0.55828 +236.0319 1.239725 +237.0397 100 +238.0474 3.327237 +240.002 0.896611 +240.0263 0.181814 +241.998 0.999555 +244.0137 1.236479 +244.9974 0.680535 +245.993 14.515089 +246.9769 0.301644 +248.0103 1.710444 +249.9863 0.52507 +251.0314 0.746653 +252.0023 22.538918 +253.0345 12.47876 +253.0471 14.140597 +254.0425 7.434921 +258.0063 0.236056 +260.0084 1.552799 +267.997 1.590995 +269.9929 7.705432 +271.0009 0.602341 +272.0085 7.717119 +272.9926 0.614013 +273.0162 2.484103 +273.9877 48.691859 +279.9974 0.205843 +280.0215 1.019137 +281.03 1.361865 +281.0785 6.183463 +286.0003 23.318574 +288.0028 3.151883 +288.016 12.776581 +290.019 34.25484 +297.9878 42.842269 +298.9944 0.37684 +300.0033 20.518745 +301.0238 20.283628 +302.019 3.905692 +303.0268 2.410018 +310.0688 1.086601 +314.003 1.86143 +315.9983 64.809762 +316.047 5.454469 +317.0063 5.811458 +318.014 12.47497 +334.0089 9.135115 +345.0377 0.798613 +362.04 4.497484 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006256000006032991 +# MSLevel = MS2 +# IonizedPrecursorMass = 418.0138 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +82.0399 0.128466 +83.024 0.125941 +96.0556 0.456459 +104.0494 0.113381 +136.0506 0.133148 +138.0105 0.278143 +139.0184 0.2179 +139.0504 0.321637 +140.0261 6.441784 +146.9762 0.525951 +151.0613 0.510665 +152.0455 0.113666 +153.0532 0.129541 +156.021 0.162734 +157.0609 0.262505 +165.0406 0.591995 +173.9874 4.886697 +174.995 100 +179.0563 1.682088 +180.0323 0.165827 +180.0403 0.266091 +180.064 0.37315 +181.072 0.602297 +188.9983 0.104526 +189.9821 4.882844 +190.9896 0.329494 +191.9974 0.303121 +194.048 0.139682 +198.9826 0.28428 +207.0434 0.107479 +215.0012 0.144922 +224.9978 0.104683 +228.031 1.082892 +240.0089 0.949253 +283.1067 0.201051 +284.1141 0.499289 +303.0517 0.108796 +304.0597 1.049517 +318.0754 0.639104 +319.0831 0.509161 +322.0257 0.573867 +354.0525 0.348225 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 208 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 0.952128 +51.0229 0.860662 +53.0022 1.045414 +53.0386 8.047483 +55.0179 15.579241 +55.0543 14.271633 +57.0335 1.906206 +57.0699 0.22767 +59.0492 0.164841 +63.0228 0.188364 +65.0386 6.825042 +66.0464 0.287941 +67.0542 21.487405 +67.9893 0.168003 +69.0335 4.484577 +69.0699 7.786624 +71.0492 1.300581 +77.0385 8.904059 +78.0464 1.465481 +79.0542 57.282048 +80.0621 0.652336 +81.0335 3.134377 +81.0699 26.983828 +82.0413 0.170377 +83.0491 27.82011 +85.0648 0.272777 +91.0543 100 +92.062 1.065166 +93.0699 51.077067 +94.0414 0.989376 +94.0778 0.335203 +95.0492 27.897873 +95.0855 9.041276 +97.0648 32.480208 +99.0441 0.136826 +102.0465 0.315639 +103.0542 13.11382 +104.0621 2.766051 +105.0448 12.809826 +105.0699 85.892362 +106.0415 0.201723 +106.0778 0.846237 +107.0491 14.802043 +107.0855 23.647703 +108.057 1.866145 +109.0648 8.224066 +111.044 0.2053 +111.0806 0.317707 +115.0543 21.386015 +116.0621 6.4773 +117.0699 28.01887 +118.0778 0.940186 +119.0492 1.69546 +119.0604 2.865422 +119.0856 25.360509 +120.0571 1.102946 +120.0934 0.277988 +121.0648 45.410964 +121.1012 4.765808 +122.0726 0.319654 +123.0804 6.016266 +127.0542 0.80342 +128.0621 22.258146 +129.0699 22.316497 +130.0778 16.380125 +131.0492 2.047071 +131.0856 15.853967 +132.057 3.355232 +132.0934 0.275594 +133.0648 12.616158 +133.1012 3.987226 +134.0727 1.737187 +135.0804 4.369839 +135.1167 1.311142 +137.0597 0.239202 +141.0699 13.491971 +142.0778 11.111505 +143.0856 15.874445 +144.057 2.115199 +144.0934 2.122608 +145.0648 6.478907 +145.1012 15.149805 +146.0727 3.246426 +146.1089 0.221394 +147.0805 13.898337 +148.0883 30.720414 +149.0961 1.158792 +152.062 2.59941 +153.0699 7.151472 +154.0777 5.68472 +155.0605 3.192888 +155.0855 12.613409 +156.0935 3.892655 +157.0649 2.620455 +157.1012 5.531281 +158.0726 2.503558 +158.1091 0.251107 +159.0805 5.615562 +159.1168 1.58887 +160.0882 0.880504 +161.0599 0.253999 +161.0962 3.521378 +162.1041 0.290632 +163.1118 13.690605 +165.0699 11.342235 +166.0778 5.285372 +167.0856 10.322399 +168.0934 3.865638 +169.065 1.509186 +169.1012 6.663009 +170.0728 1.074776 +170.1091 1.460396 +171.0803 2.27526 +171.1168 2.960846 +172.0884 0.78524 +173.0961 2.322728 +174.104 4.368826 +175.0749 0.152437 +175.1118 0.521242 +177.0702 0.221949 +178.0777 5.030237 +179.0856 7.974431 +180.0933 3.200079 +181.0648 1.569751 +181.1012 6.68283 +182.0727 1.370562 +182.1089 2.16425 +183.0805 2.018824 +183.1169 3.348314 +184.0883 1.027397 +184.1246 0.561372 +185.0962 1.919277 +185.1326 1.983102 +186.1043 0.654587 +186.1402 0.263263 +187.1118 0.825195 +188.1197 0.205271 +189.0695 0.899613 +189.1272 0.631928 +190.0781 1.029174 +191.0856 3.924143 +192.0934 3.530817 +193.1012 3.896212 +194.0722 0.623945 +194.1089 1.387832 +195.0807 2.103286 +195.1169 2.99574 +196.0882 0.872722 +196.1246 0.573511 +197.0961 2.075344 +197.1327 1.659277 +198.104 0.570454 +199.1116 1.450803 +199.1482 1.120152 +200.1192 0.323401 +200.1559 0.248384 +201.1277 0.563769 +202.0776 0.866233 +202.135 0.228501 +203.0856 1.793417 +204.0935 1.258284 +205.1013 2.417084 +206.1092 1.303424 +207.0804 0.835208 +207.117 2.127567 +208.0885 0.817429 +208.1248 0.21979 +209.0961 2.122829 +209.1326 1.208758 +210.104 0.847563 +211.1119 2.085102 +211.1483 0.152264 +212.1192 0.256909 +213.1274 0.84781 +213.1638 0.169239 +215.0856 0.763408 +215.143 0.199597 +216.0936 0.680172 +217.1015 0.923526 +218.1088 0.603075 +219.0805 0.331336 +219.1167 0.783186 +220.088 0.238735 +221.1324 0.663621 +222.104 0.685343 +223.112 1.057786 +223.148 0.651637 +224.1192 0.234225 +225.1275 4.58994 +226.1353 2.831158 +227.143 2.651714 +229.1008 0.233292 +231.1165 0.155523 +233.132 0.160155 +235.1115 0.207624 +236.1201 0.227946 +237.1281 0.201648 +238.1348 0.315623 +239.1424 0.545597 +240.1506 1.213154 +241.1586 1.532393 +242.1299 0.300451 +243.1381 9.280816 +251.143 0.554202 +254.1296 0.233207 +257.1534 0.228365 +258.1612 0.883179 +269.1534 0.800664 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006256000006032991 +# MSLevel = MS2 +# IonizedPrecursorMass = 418.0138 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +61.9793 0.266931 +67.0291 0.411356 +68.0131 0.294857 +68.0244 0.381281 +68.9971 0.235175 +69.0447 0.273691 +70.0288 0.441839 +75.0228 0.301996 +77.0385 0.780859 +78.0337 0.100923 +79.0542 0.203856 +81.0447 0.562572 +82.0287 0.186246 +82.04 1.220568 +83.024 0.500026 +90.0338 0.22037 +94.0036 1.282515 +95.0239 0.322556 +95.0492 0.968142 +96.0556 0.634147 +98.0236 0.120121 +98.9995 0.28844 +100.0394 0.105334 +102.0339 0.391763 +103.0417 0.104607 +104.0495 4.694701 +105.0447 0.528266 +105.0573 1.362925 +109.0397 1.110302 +110.9995 0.255937 +112.0073 0.674917 +113.0153 3.930557 +119.0365 0.108283 +120.0443 0.271892 +122.9996 0.34905 +123.0189 0.395589 +124.0505 0.115175 +126.0104 0.582661 +127.0183 0.744304 +127.0503 0.191673 +129.0102 0.492005 +130.04 0.732087 +137.0345 0.594449 +138.0105 2.036035 +139.0059 1.354247 +139.0183 1.380473 +139.0503 0.266011 +140.0261 100 +146.9763 1.550432 +151.0615 0.262319 +152.0453 0.205183 +155.0449 0.256762 +156.0209 0.304505 +161.9874 0.405295 +165.0405 0.462955 +166.0293 0.202174 +173.9872 10.995122 +174.995 50.175551 +179.0564 1.496411 +180.0323 0.677765 +180.0402 0.200143 +189.9822 1.300582 +192.0325 0.202948 +198.9824 0.436494 +199.9903 0.100539 +205.0274 0.389129 +207.0436 0.288221 +304.0601 0.108049 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0020039999526488828 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1864 +# NumPeaks = 139 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.0189 0.774888 +57.0346 52.052707 +59.0139 1.614138 +65.0397 1.654844 +67.0189 0.677302 +67.0553 0.114125 +69.0346 1.655448 +71.014 0.88206 +71.0503 0.416121 +73.0296 0.323987 +77.0398 0.130901 +79.0553 3.531315 +80.0268 1.516296 +81.0346 2.594461 +83.0137 0.138384 +83.0503 1.553819 +85.0295 0.641114 +91.0554 2.138255 +93.0346 3.199644 +93.0709 1.319697 +94.0424 2.541332 +95.014 0.756154 +95.0503 11.820978 +96.0217 0.113338 +97.0659 8.685879 +99.0451 0.614605 +105.0345 0.315005 +105.071 1.287406 +106.0424 1.963025 +107.0503 27.177827 +107.0866 1.86758 +108.0217 7.159046 +109.0659 36.834608 +110.0373 0.337453 +111.0087 0.138091 +111.0452 0.365389 +111.0815 0.472251 +115.0551 0.188128 +117.0709 0.353406 +119.0502 10.94265 +120.0581 1.586512 +121.0295 2.593876 +121.0659 10.841314 +122.0374 67.750302 +123.0452 22.901079 +123.0816 9.161149 +124.0166 3.955761 +125.0244 0.179456 +125.0608 2.709116 +129.0346 0.522178 +129.071 0.698707 +130.0423 1.086654 +131.0502 1.270483 +132.0582 0.345612 +133.0659 2.377829 +133.1023 0.204758 +134.0373 5.560605 +135.0452 8.002632 +135.0816 5.723431 +136.0164 1.145839 +136.0529 17.36327 +137.0244 8.65529 +137.0608 68.628484 +138.0322 1.149626 +143.0502 1.567101 +143.0865 0.147312 +144.0578 0.156405 +145.0659 4.933944 +146.0375 0.769107 +146.0738 1.013931 +147.0452 8.234266 +147.0816 2.1764 +148.0531 10.554319 +149.0608 100 +150.0323 0.729059 +150.0688 0.184762 +151.0401 3.291138 +151.0766 0.363468 +153.0193 0.835079 +154.0272 3.844344 +156.058 0.1895 +157.0659 1.07736 +158.0374 0.176401 +159.0452 2.687601 +159.0815 2.129949 +160.0531 0.892086 +161.0609 2.595083 +161.0972 5.095617 +162.0684 1.047796 +163.0765 2.445814 +163.1128 0.183262 +164.084 0.16043 +167.0349 0.438387 +168.0429 0.475343 +169.0655 0.107868 +171.0816 0.868339 +172.0531 0.177609 +173.0608 2.138566 +173.0971 0.187213 +174.0685 0.332257 +175.0764 2.547827 +175.1128 0.955844 +176.084 0.361328 +177.0556 0.454157 +177.0917 0.283171 +183.0816 0.201868 +185.0606 0.151995 +185.0973 0.284196 +187.0765 3.501842 +187.113 0.662904 +189.0921 0.432532 +191.0714 0.138823 +197.0976 0.132072 +198.068 0.270968 +199.0765 1.200102 +199.1129 0.143854 +200.0847 0.106185 +201.0925 0.177334 +201.1282 0.529789 +209.0969 0.165259 +211.0763 0.366267 +211.1132 0.115936 +213.0921 0.929573 +214.0999 0.816546 +215.1073 0.111069 +223.076 0.112167 +225.0919 0.186427 +225.1286 0.146855 +227.1077 0.382513 +229.1227 0.298484 +237.0925 0.340526 +239.1078 0.183426 +241.0864 0.106038 +253.1233 0.483612 +255.1023 0.466652 +256.1099 0.124772 +267.1393 0.137725 +269.1547 1.316514 +271.1344 0.582771 + +# SampleName = Corticosterone +# InChI = InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +# InChIKey = OMFXVFTZEKFJBZ-HJTSIMOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014559999954144587 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2217 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001000100000100000000100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +97.0646 0.418712 +101.0597 0.257466 +121.0647 0.965043 +123.0801 0.262506 +135.08 0.135038 +147.0802 0.116418 +163.1115 0.129299 +171.1165 0.100571 +173.0963 0.10526 +175.1119 0.139465 +187.1116 0.122683 +193.1225 0.195092 +195.1377 0.158843 +197.1324 0.107215 +211.148 0.131813 +215.1431 0.112828 +229.1585 0.225382 +233.1532 0.181968 +241.1586 0.250989 +251.1794 0.193481 +253.1588 0.281207 +265.1953 0.290183 +267.1742 0.129605 +269.1902 0.502514 +271.2051 0.178699 +275.1793 0.337343 +281.1901 0.248846 +283.1689 0.161374 +283.205 0.18459 +293.1899 1.801223 +299.2007 0.194102 +311.2004 2.640501 +329.2112 9.323417 +347.2216 100 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04533200001333171 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.029 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +53.0025 0.278144 +62.9634 0.110563 +65.0387 8.689042 +67.0543 15.251813 +67.9893 0.110088 +74.0151 0.113931 +84.984 1.875255 +86.9632 0.261951 +86.9997 0.122612 +108.9838 0.841626 +112.9789 0.386846 +120.9607 0.89998 +126.9945 1.419229 +128.0024 1.30347 +129.0102 0.566001 +139.0057 2.092536 +144.9606 1.645559 +146.9763 6.404281 +162.9712 4.192071 +171.9717 1.283277 +172.9558 100 +172.9663 24.5339 +173.9642 0.124852 +189.9822 19.483077 + +# SampleName = Corticosterone +# InChI = InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +# InChIKey = OMFXVFTZEKFJBZ-HJTSIMOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014559999954144587 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2217 +# NumPeaks = 189 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001000100000100000000100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +53.0385 0.134191 +55.0177 0.173372 +55.0541 0.922547 +57.0336 0.164664 +61.0284 0.337026 +67.0542 1.260787 +69.0335 0.544735 +69.0698 0.755207 +71.0491 0.548721 +73.0647 0.115503 +77.0384 0.401965 +79.0541 1.81816 +81.0699 5.87225 +83.0491 8.107923 +83.0854 0.675007 +85.0647 1.351325 +87.044 3.643774 +91.0542 1.476585 +93.0699 6.148683 +95.0491 0.839963 +95.0855 6.467418 +97.0648 30.791625 +99.0441 1.843293 +99.0804 0.591629 +101.0597 13.462638 +105.0699 4.948135 +107.0491 1.184406 +107.0855 10.663671 +109.0648 12.549887 +109.1012 2.673397 +111.044 0.848595 +111.0804 1.26925 +113.0596 0.119895 +115.054 0.104984 +115.0751 0.122902 +117.0699 1.485839 +119.0855 6.989549 +121.0648 68.181112 +121.1012 4.10198 +123.0804 24.582272 +125.0598 0.377749 +125.0963 0.38168 +127.0751 0.693966 +129.0698 1.012511 +131.0855 6.531097 +133.0648 1.1049 +133.1011 10.594045 +135.0804 17.8117 +135.1168 5.227989 +137.0961 4.421408 +139.0753 0.660967 +139.1119 0.428846 +141.0699 0.438336 +142.0776 0.107059 +143.0855 4.878309 +145.0648 0.627622 +145.1011 9.733931 +147.0804 8.264727 +147.1168 7.974869 +149.0961 5.892957 +149.1325 2.658355 +151.0753 0.438573 +151.112 0.996289 +153.091 3.447675 +155.0855 2.482401 +156.0934 0.423861 +157.1012 11.011315 +159.0804 3.250182 +159.1168 9.63294 +161.0961 8.653372 +161.1325 3.171233 +163.1117 13.444177 +165.0914 0.661473 +165.1274 0.625712 +167.0855 0.551045 +167.1067 0.768369 +169.1011 7.424895 +171.0804 2.220377 +171.1168 14.761313 +173.0961 6.859958 +173.1325 5.034737 +175.1117 16.493205 +175.1481 1.496717 +176.1192 0.144339 +177.0911 0.384539 +177.1273 6.941475 +179.0853 0.189813 +179.1066 1.592096 +181.101 2.349398 +183.1168 5.623559 +185.0961 2.519628 +185.1324 7.717164 +187.1117 10.811407 +187.1481 3.844701 +189.1274 10.03801 +191.1063 0.666379 +191.143 0.946422 +193.1017 0.948051 +193.1223 9.855934 +195.1169 3.983632 +195.138 1.589249 +197.0961 1.560786 +197.1325 7.93877 +199.1117 3.669906 +199.1481 1.943206 +201.1273 5.798838 +201.1638 1.185832 +203.1064 1.922233 +203.143 2.601623 +205.1015 0.218161 +205.1223 1.944376 +207.1169 1.615994 +207.1379 2.45189 +209.0968 0.313955 +209.1326 5.811734 +211.1118 3.06938 +211.1482 9.882336 +213.1273 4.187348 +213.1638 1.975851 +215.1431 5.99131 +217.1224 0.885892 +217.1591 0.357432 +219.1169 1.275109 +219.138 2.34389 +220.1245 0.163598 +221.1324 1.57236 +221.1537 1.069386 +223.1117 1.261772 +223.1481 7.695984 +225.1274 2.625264 +225.1637 3.543936 +227.143 5.3951 +227.1792 0.694894 +229.1224 2.436684 +229.1587 14.25509 +231.1379 0.983955 +233.1326 1.983484 +233.1536 3.921964 +234.1399 0.121843 +235.1482 5.991389 +237.1274 3.212603 +237.1638 2.244905 +239.143 5.108154 +239.1795 0.580717 +241.1587 10.802106 +241.1945 0.678006 +243.1382 0.946708 +243.1745 4.270049 +245.1536 4.221789 +246.1405 0.43265 +247.1485 1.633545 +247.169 3.038767 +249.1636 3.381304 +250.1713 0.423451 +251.1431 3.450891 +251.1795 9.029128 +252.1869 0.124476 +253.1587 13.608657 +253.1949 4.146578 +255.1379 1.674314 +255.1744 3.807472 +257.1534 0.64732 +259.1694 1.543413 +260.156 0.804187 +263.1793 3.024034 +265.1587 5.913446 +265.1951 9.108544 +267.1743 8.131227 +268.1816 0.17534 +269.154 1.307955 +269.19 21.372195 +271.1692 5.871496 +271.2055 6.023448 +275.1793 11.286709 +278.1661 0.414022 +281.19 10.019795 +283.1695 3.535125 +283.2055 6.012003 +285.185 1.880665 +287.2004 1.457566 +293.19 43.394225 +299.2006 3.461038 +301.1795 1.469238 +301.2162 0.548438 +303.1949 1.007186 +311.2005 50.288119 +314.187 0.366216 +329.2112 100 +347.2218 80.67888 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0593 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +154.0064 0.466963 +167.9856 1.623667 +168.0221 2.247494 +169.0299 0.206962 +197.0123 7.804044 +212.0357 100 +227.0593 32.570626 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04533200001333171 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.029 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +53.0025 1.036734 +62.9634 0.893051 +65.0387 15.366406 +67.0543 18.788546 +67.9894 0.25729 +74.0152 0.679946 +75.0228 0.142799 +84.984 6.312323 +86.9633 2.70305 +86.9996 0.188092 +98.9997 0.161379 +108.984 7.730464 +109.9915 0.225976 +110.9997 0.624598 +112.9789 1.449015 +113.9867 0.245405 +120.9607 2.966706 +126.9946 4.496941 +128.0024 5.059543 +129.0102 1.936588 +139.0058 5.622614 +144.9607 7.636878 +145.0052 0.873004 +146.9763 4.844024 +148.9556 0.261371 +162.9712 14.518006 +171.9717 2.502631 +172.956 95.099601 +172.9666 100 +173.9638 0.770325 +189.9822 4.236119 + +# SampleName = Flumioxazin +# InChI = InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 +# InChIKey = FOUWCSDKDDHKQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03881999998611718 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1089 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000010000000010000000000000001000000010000001000010000000001001100010010101010010011011110001010111110001101110000111001111111010111111101011111111011111000000000000000000000000000 +176.0507 0.302155 +190.0538 0.129109 +204.0456 0.91625 +281.108 0.129607 +297.1026 0.214837 +299.0825 0.259127 +299.119 0.113069 +307.1074 0.98552 +309.1033 0.117205 +313.0978 0.198816 +316.0852 0.132929 +327.1139 11.779013 +329.0931 0.336335 +355.1087 100 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012283999993201178 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0349 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +57.0211 1.068415 +58.0401 0.400057 +86.0348 100 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0399 100 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034839999983660164 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.9791 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +57.9757 100 +63.9447 4.71878 +90.035 0.227329 +102.0349 9.492958 +134.0071 86.059635 +164.9712 0.669318 +165.9791 16.714657 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04574399997636647 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.9993 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +55.0301 0.663884 +64.0066 1.560408 +65.0145 13.34353 +65.9985 57.272418 +66.0097 90.834219 +68.0016 0.274428 +68.0141 0.270296 +78.0224 12.688671 +79.0063 0.260702 +79.0176 4.634209 +79.0302 0.329081 +82.0173 1.363319 +83.0251 0.607583 +90.0096 0.215519 +92.0255 1.567865 +93.0095 4.348139 +94.0172 0.795312 +95.0252 1.985961 +95.0365 0.176288 +96.033 0.31728 +96.0442 1.439492 +98.0248 2.65542 +106.0286 0.20383 +107.0126 15.116711 +108.0204 5.254749 +109.0044 4.936468 +110.0122 0.733834 +111.0677 34.170308 +120.0204 0.979188 +120.0442 6.978081 +121.0157 2.269781 +121.0282 4.054992 +122.0123 9.942792 +122.036 0.614462 +123.0201 10.261628 +134.0235 4.700977 +135.0314 10.884096 +136.0391 3.727337 +137.0232 0.69725 +149.0469 2.350467 +151.026 1.334745 +163.0263 10.63865 +164.0341 100 +165.0417 2.052787 +179.0575 36.779343 +203.0129 1.215249 +270.0195 1.324116 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035715999985086455 +# MSLevel = MS2 +# IonizedPrecursorMass = 84.0203 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +66.0096 6.686625 +84.0203 100 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 149 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 2.075428 +51.0229 1.903711 +52.0308 0.117977 +53.0022 1.867049 +53.0386 12.830486 +53.9975 0.419589 +55.0179 10.348312 +55.0543 12.170735 +57.0335 0.89642 +63.0229 0.554213 +65.0386 17.553053 +66.0464 0.902128 +67.0542 14.015823 +67.9893 0.197609 +69.0335 1.792208 +69.0699 2.163251 +71.0492 0.451532 +77.0386 14.44786 +78.0464 3.730629 +79.0542 44.829732 +80.0621 0.887802 +81.0335 2.789444 +81.0699 9.182805 +82.0414 0.537322 +83.0491 11.176572 +89.0386 0.9976 +90.0465 0.220265 +91.0543 100 +92.0621 1.447506 +93.07 12.121455 +94.0414 2.438597 +95.0492 41.786177 +95.0855 2.44189 +96.057 0.177649 +97.0649 9.675218 +102.0465 0.916952 +103.0543 15.086519 +104.0621 4.04832 +105.0448 20.525482 +105.0699 38.286949 +106.0415 0.239415 +106.0778 0.584759 +107.0492 9.344159 +107.0856 2.509422 +108.0572 0.717869 +109.0648 3.57888 +115.0543 36.408947 +116.0621 7.220613 +117.0699 13.625024 +118.0418 0.117835 +118.0778 0.503206 +119.0492 1.442393 +119.0604 1.113162 +119.0856 5.713918 +120.057 1.148181 +121.0649 9.537682 +123.0806 0.641031 +126.0465 0.228479 +127.0542 1.809457 +128.0621 31.511751 +129.0699 20.493671 +130.0778 6.267013 +131.0492 3.577414 +131.0856 4.399558 +132.057 2.0473 +133.0649 10.818668 +134.0722 0.344707 +135.0803 0.598944 +139.0543 0.224712 +140.062 0.197789 +141.0699 16.283739 +142.0778 6.066136 +143.0856 3.788207 +144.0571 1.453976 +144.0935 0.547913 +145.0649 4.863436 +145.1014 1.426693 +146.0726 1.900979 +147.0805 16.451202 +148.0883 7.222217 +152.0621 7.336698 +153.07 11.274956 +154.0778 3.218588 +155.0604 4.759571 +155.0856 5.222443 +156.0934 0.990467 +157.0649 1.625015 +157.1013 0.966474 +158.0727 0.733261 +159.0805 1.359082 +160.0881 0.127494 +161.0963 0.539449 +163.1117 0.39226 +165.07 15.785481 +166.0778 3.440503 +167.0856 5.126957 +168.0576 0.173595 +168.0935 1.205435 +169.0647 1.263983 +169.1013 1.452084 +170.1088 0.127676 +171.0808 0.731802 +171.1173 0.117944 +172.0886 0.158142 +173.0963 1.179274 +174.1041 0.758644 +176.0623 0.446003 +177.07 0.747577 +178.0778 7.185481 +179.0856 4.401326 +180.0933 0.850509 +181.0648 1.199856 +181.1012 1.562204 +182.0727 0.380135 +182.109 0.156464 +183.0805 0.752871 +183.1172 0.51779 +185.0964 0.472506 +185.1329 0.182441 +186.1035 0.139609 +187.1119 0.205273 +189.07 1.954127 +190.0778 1.751641 +191.0855 2.744095 +192.0935 0.951755 +193.1013 1.173904 +194.0729 0.406903 +194.109 0.142601 +195.0807 0.789724 +195.1171 0.149349 +196.0888 0.208469 +197.0964 0.414898 +199.112 0.12621 +201.1278 0.191678 +202.0779 1.896574 +203.0856 1.421691 +204.0933 0.115642 +205.1014 0.497154 +207.0812 0.340875 +209.0961 0.186918 +211.1119 0.920151 +212.1198 0.11229 +215.0855 0.865294 +216.0936 0.216111 +217.1011 0.173164 +219.0807 0.177842 +223.1121 0.137737 +225.1274 0.395205 +243.1379 0.394396 + +# SampleName = 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester +# InChI = InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3 +# InChIKey = MWKVXOJATACCCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1281 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000001000010001000010000001000010000010000111100001000000101101000011101111010001000011000001110001011111101111111000000000000000000000000000 +70.0651 2.108848 +77.0383 0.475558 +103.0542 0.615845 +104.0494 0.13462 +105.0334 14.98375 +146.0599 0.17681 +165.0694 0.537274 +167.086 0.100974 +176.0615 0.369537 +178.0769 0.51925 +179.0856 0.816932 +181.1013 0.316958 +183.0804 41.899768 +191.0854 1.591046 +193.1004 0.128229 +194.0965 0.109686 +202.0775 0.117186 +203.0728 0.350463 +204.0808 9.69699 +206.0964 11.330176 +207.0805 1.328676 +219.104 0.164727 +222.0913 11.106012 +232.0757 78.084495 +233.0838 0.62166 +234.1278 1.913434 +235.0752 0.748433 +235.1117 1.541417 +250.0862 74.030587 +263.1066 100 +268.0967 1.221252 +278.1175 0.35384 +296.128 38.32603 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012283999993201178 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0349 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +57.0211 4.489159 +58.0401 0.945279 +86.0349 100 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00666799999748946 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0145 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +144.9616 9.44058 +145.9895 1.563291 +146.9858 0.615169 +164 0.415083 +186.9724 1.615126 +188.9518 0.318555 +189.9965 1.475393 +208.0069 8.877876 +212.9753 0.966654 +227.9988 100 +254.0145 79.334011 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035715999985086455 +# MSLevel = MS2 +# IonizedPrecursorMass = 84.0203 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +66.0097 6.231212 +84.0203 100 + +# SampleName = Mefenpyr-diethyl +# InChI = InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +# InChIKey = OPGCOAPTHCZZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038415999995322636 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0716 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001001010010001000000111100000100011101101100011111101010000111111011101010111001111111111111000000000000000000000000000 +144.9607 0.266714 +185.986 0.451048 +252.9934 0.398085 +271.0038 0.170679 +280.9884 0.172925 +298.9989 0.479179 +327.0301 100 +359.056 0.32806 + +# SampleName = Mefenpyr-diethyl +# InChI = InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +# InChIKey = OPGCOAPTHCZZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038415999995322636 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0716 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001001010010001000000111100000100011101101100011111101010000111111011101010111001111111111111000000000000000000000000000 +62.9634 0.125379 +66.034 0.203338 +69.0336 0.281804 +72.9839 0.325233 +82.945 0.102634 +84.984 2.328454 +86.9633 0.846024 +94.0289 0.479618 +98.0362 0.328457 +98.9997 1.974629 +108.984 2.249519 +112.0395 0.102732 +112.9791 0.406791 +120.9608 0.994287 +123.995 2.592135 +125.0027 1.79273 +126.9946 2.070277 +128.0025 2.973356 +132.9608 46.771551 +136.0075 0.36084 +142.0056 1.026586 +144.9606 3.29563 +151.0184 1.009638 +155.0008 0.412319 +155.0605 0.847449 +156.0683 0.350643 +158.9765 0.424994 +159.9717 100 +160.9557 0.513534 +160.9794 5.502116 +162.0106 0.166123 +162.0231 0.378042 +162.9713 2.67516 +163.0183 1.081008 +164.0263 1.844922 +165.0341 2.774014 +171.9716 0.536251 +172.9669 62.86272 +173.964 0.333585 +173.9873 2.515709 +177.9822 0.801587 +179.0373 0.327288 +183.9718 1.197769 +184.9671 1.869301 +184.98 0.19221 +185.9874 59.06277 +186.9825 0.639544 +189.0216 3.891833 +190.0294 8.797697 +191.0372 0.685088 +192.045 1.445442 +196.9922 0.162666 +197.9875 0.962472 +198.9827 0.141228 +199.9908 0.141747 +200.9982 0.8336 +209.9749 0.113105 +209.988 0.10598 +218.0245 1.347707 +219.0326 0.300617 +223.9907 0.144125 +224.9983 2.38807 +225.9823 0.29612 +226.0063 0.852142 +227.014 2.9524 +243.0093 0.820828 +252.9932 7.176214 +271.0038 20.611402 +298.9988 8.00338 +327.0302 1.155573 + +# SampleName = Monolinuron +# InChI = InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = LKJPSUCKSLORMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01872800001478936 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0582 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000010000000001000001110000001100110010100001000010101000000111000000101000111100101111111111000000000000000000000000000 +60.0445 5.984076 +62.0601 20.975006 +72.9836 0.124963 +88.0391 4.340867 +98.9994 1.167553 +106.0498 0.403473 +119.0602 0.250184 +126.0103 70.880875 +127.018 7.033211 +141.0337 0.129804 +147.055 0.400588 +148.0628 62.871988 +154.0052 2.579495 +155.0368 0.415876 +158.0365 0.233707 +168.0083 0.138465 +183.0318 4.831947 +184.0396 6.096809 +215.0579 100 + +# SampleName = Crotetamide +# InChI = InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+ +# InChIKey = LSAMUAYPDHUBQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1754 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010100100000110000011010001100000001011101001000010000001000000101001100000110001111011110010000000000000000000000000000 +58.0653 3.27235 +69.0335 64.825035 +86.0964 100 +154.1225 0.133244 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034839999983660164 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.9791 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +57.9757 56.995048 +63.9447 3.5064 +90.0349 0.348482 +102.035 12.688291 +134.007 100 +164.9712 0.702199 +165.9791 51.441016 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0593 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +65.9986 0.167658 +89.0033 1.462401 +118.0298 1.282242 +132.0091 10.247411 +132.0454 0.612148 +139.9908 0.76565 +140.9988 0.645837 +151.9908 3.556706 +152.9989 0.257572 +154.0065 100 +155.0098 0.187927 +167.9858 84.056175 +168.0221 39.210351 +197.0123 3.228298 +211.028 0.259905 +212.0354 0.166028 + +# SampleName = Mefenpyr-diethyl +# InChI = InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +# InChIKey = OPGCOAPTHCZZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038415999995322636 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0716 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001001010010001000000111100000100011101101100011111101010000111111011101010111001111111111111000000000000000000000000000 +132.9601 0.322127 +144.9606 0.299651 +159.9717 7.160833 +160.9795 0.593374 +172.9669 1.871806 +185.987 1.840998 +224.9984 0.218987 +226.0061 0.401861 +227.0139 0.741027 +252.9933 1.966046 +254.0015 0.101293 +271.0039 2.543513 +280.9886 0.247018 +298.9989 10.808669 +327.0301 100 +359.0561 0.4494 + +# SampleName = Metosulam +# InChI = InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 +# InChIKey = VGHPMIFEKOFHHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04574399997636647 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.9993 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000010001100100111100110101000100010111010001110011111110011101110010110001001110111100100111110011111110111100001111111111000000000000000000000000000 +55.03 0.148082 +64.0066 1.290394 +65.0145 10.358515 +65.9986 46.055996 +66.0097 100 +68.014 0.226818 +78.0224 6.823177 +79.0176 2.637046 +79.0302 0.562042 +80.0255 0.117277 +82.0172 0.934437 +83.0252 0.120553 +90.0096 0.123979 +92.0255 1.171439 +93.0095 2.745262 +94.0172 0.229042 +95.0251 0.98044 +95.0365 0.106322 +96.0092 0.147111 +96.0329 0.12625 +96.0441 0.391128 +97.052 0.140524 +98.0246 0.657601 +106.0284 0.136965 +107.0126 5.850455 +108.0204 1.708582 +109.0044 1.536205 +110.0122 0.83595 +111.0677 4.405923 +120.0204 0.74954 +120.0442 2.086 +121.0044 0.22296 +121.0157 1.556805 +121.0281 1.106476 +122.0123 2.19655 +122.0358 0.134954 +123.0201 4.756157 +134.0236 2.173214 +135.0313 6.847498 +136.0391 1.913273 +137.0229 0.174342 +149.0466 0.539718 +151.0259 0.614745 +163.0263 8.056598 +164.0341 18.783768 +165.042 0.882712 +179.0575 2.750319 +203.0125 0.418746 +270.0186 0.189293 + +# SampleName = Mefenpyr-diethyl +# InChI = InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +# InChIKey = OPGCOAPTHCZZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038415999995322636 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0716 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001001010010001000000111100000100011101101100011111101010000111111011101010111001111111111111000000000000000000000000000 +62.9635 0.325785 +63.023 0.147125 +66.034 0.163732 +69.0336 0.542319 +72.9839 1.148603 +74.0151 1.177745 +82.9449 0.651115 +84.984 2.964779 +86.9633 4.619796 +90.034 0.103454 +94.0289 0.157753 +96.984 0.110709 +98.0365 0.121737 +98.9998 5.446568 +106.9451 0.341308 +108.9841 11.333776 +112.979 0.485074 +113.9869 0.100948 +120.9608 1.210844 +122.9997 0.177419 +123.995 4.356785 +125.0028 5.532016 +126.0107 0.15523 +126.9947 2.22149 +127.0418 0.320249 +128.0025 2.908251 +128.0496 0.181687 +130.0655 0.538894 +132.9608 100 +136.0076 0.596841 +138.0104 0.168071 +139.0057 0.121747 +142.0057 0.947597 +144.9608 7.824198 +145.0053 0.629334 +147.9952 0.4945 +149.0028 0.145197 +151.0185 2.404813 +152.0137 0.504102 +155.0007 0.172508 +155.0605 2.727947 +156.0683 0.432952 +156.9607 0.576018 +158.9764 1.075907 +159.9717 48.956248 +160.9795 5.772077 +162.0106 0.534346 +162.0232 0.347339 +162.9713 4.890161 +163.0185 4.08089 +164.0263 3.892105 +165.0219 0.323124 +165.0341 2.632838 +166.0295 0.39567 +171.0552 0.120374 +171.9717 0.912723 +172.967 62.211262 +173.9873 1.658194 +177.9823 1.01766 +179.0372 0.366886 +180.0218 0.105438 +183.9718 2.288358 +184.9669 0.868311 +184.9798 0.428531 +185.9875 55.335923 +186.983 0.414195 +189.0216 11.604099 +190.0295 10.025102 +191.0371 0.608696 +192.0451 0.987383 +195.0083 0.168134 +197.9873 1.18939 +199.9904 0.125755 +200.9981 0.386428 +209.975 0.487654 +210.9823 0.11138 +217.0169 0.277744 +218.0243 1.077252 +223.9907 0.296929 +224.9984 1.296972 +225.9823 0.118467 +227.0141 0.410745 +252.9932 1.435345 +271.004 4.754002 +298.9989 0.294045 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +68.0495 0.574634 +69.0335 9.710514 +71.0856 0.185846 +91.0542 0.121235 +96.0808 2.862552 +97.0648 0.272746 +105.07 0.135148 +106.065 0.154598 +108.0808 0.379194 +134.0601 3.892558 +134.0964 0.653902 +136.1122 6.340478 +158.0965 0.377094 +162.0914 2.338185 +176.107 0.441185 +176.1437 0.142339 +186.1275 0.182941 +204.1384 100 + +# SampleName = Corticosterone +# InChI = InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +# InChIKey = OMFXVFTZEKFJBZ-HJTSIMOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014559999954144587 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2217 +# NumPeaks = 252 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001000100000100000000100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +51.0228 0.169559 +53.0022 0.133099 +53.0384 0.867379 +55.0178 2.341282 +55.0542 4.658963 +57.0335 0.735895 +57.0699 0.231946 +59.0491 0.26788 +61.0284 1.197397 +65.0385 0.276702 +67.0542 7.297741 +69.0334 3.516503 +69.0699 3.809233 +71.0491 1.568817 +73.0648 0.21428 +77.0385 0.812905 +79.0542 13.251033 +81.0699 17.709618 +83.0491 18.777626 +83.0854 1.249854 +85.0648 1.914956 +87.0441 7.340174 +91.0542 11.003904 +93.0699 24.161358 +95.0492 3.012958 +95.0855 21.955731 +97.0648 60.450031 +99.0441 2.309123 +99.0804 0.566806 +101.0597 8.640219 +103.0541 0.518452 +105.0699 24.505848 +107.0491 4.551086 +107.0855 30.61367 +109.0648 29.917548 +109.1012 6.129081 +111.0441 2.886357 +111.0804 2.450828 +113.0597 0.291397 +115.0541 1.01975 +115.0751 0.156098 +117.0699 8.580363 +119.0856 26.52322 +121.0648 100 +121.1012 10.56873 +123.0804 51.600802 +125.0596 0.553392 +125.0962 0.30056 +127.054 0.14856 +127.0753 0.682042 +128.0618 1.153132 +129.0699 6.077066 +130.0776 0.274641 +131.0855 22.987321 +132.0938 0.143416 +133.0648 3.726788 +133.1012 27.596507 +135.0804 25.322539 +135.1168 8.497607 +137.0597 0.532384 +137.0961 4.963976 +139.0752 0.880014 +139.1119 0.184655 +141.0697 2.18248 +142.0777 1.903718 +143.0856 19.01043 +144.0934 0.660527 +145.1012 30.227578 +146.0726 0.499474 +146.1096 0.180593 +147.0804 15.124147 +147.1168 19.110987 +148.0884 0.235944 +149.0961 9.691654 +149.1325 3.53713 +151.0753 0.65373 +151.1115 0.929205 +153.091 3.372674 +154.0776 0.57431 +155.0855 8.271863 +156.0934 4.701388 +157.1012 27.142196 +158.0727 0.20834 +158.109 0.621275 +159.0804 6.463459 +159.1168 23.320883 +160.0882 0.146217 +160.1246 0.228222 +161.0961 14.352784 +161.1325 6.579 +162.1035 0.135396 +163.1117 25.878822 +165.0693 0.261856 +165.091 0.78832 +165.1276 0.445799 +166.0777 0.169565 +167.0855 1.876963 +167.1067 0.503897 +168.0934 1.365881 +169.1012 16.740031 +170.1091 0.699956 +171.0804 2.528139 +171.1168 28.458612 +172.1245 0.214516 +173.0961 8.754535 +173.1325 9.10132 +174.1038 0.28264 +175.1118 19.900963 +175.1481 1.676734 +176.1195 0.762669 +177.0911 0.280307 +177.1274 4.977093 +179.0855 0.93517 +179.1067 1.049108 +180.0933 0.650915 +181.1012 5.623692 +182.1091 1.987049 +183.1169 13.954777 +184.1244 0.550785 +185.0961 3.584154 +185.1325 11.562127 +186.1041 0.147062 +186.1402 0.450149 +187.1117 10.117856 +187.1481 5.130522 +188.1195 0.18015 +189.1274 12.366578 +191.1067 0.230431 +191.1427 0.736016 +192.094 0.149326 +193.1013 2.59374 +193.1224 2.918627 +194.1089 1.024785 +195.1169 8.752231 +196.1249 1.080983 +197.096 2.014189 +197.1325 11.072098 +198.104 0.198325 +198.1405 0.18239 +199.1117 4.104399 +199.1481 4.343463 +201.1274 8.10802 +201.1637 1.860736 +202.1358 0.142737 +203.1063 1.139176 +203.1432 1.677501 +205.101 1.041999 +205.1223 0.948389 +206.1092 0.23352 +207.1168 3.708626 +207.138 0.788245 +208.1242 0.958097 +209.096 0.779713 +209.1325 10.500619 +210.1037 0.162488 +210.1402 1.116884 +211.1117 3.830614 +211.1482 10.529353 +212.1198 0.249352 +212.1558 0.191099 +213.1274 4.474433 +213.1638 2.541118 +214.1352 0.493835 +215.1431 4.761328 +217.1223 0.667158 +217.1587 0.269423 +218.1092 0.442081 +219.1167 1.995111 +219.138 1.042576 +220.1247 1.42857 +221.1325 2.926702 +222.1039 0.214438 +222.1402 0.62513 +223.1121 1.39465 +223.1482 9.148938 +224.1197 0.236783 +224.1562 0.173946 +225.1275 3.145295 +225.1638 5.036659 +226.1352 0.211143 +227.1431 5.341857 +227.1792 1.31942 +228.151 0.732134 +229.1228 0.861683 +229.1588 8.053588 +231.1166 0.299816 +231.1377 0.548005 +232.1245 0.526565 +233.1326 2.2344 +233.1531 0.919296 +234.1403 0.708879 +235.1481 5.891935 +236.1199 0.164013 +236.1561 0.938416 +237.1274 2.794149 +237.1637 3.582721 +238.1353 0.300549 +239.1431 5.061119 +239.1796 1.044854 +241.1587 6.059558 +241.1949 0.850956 +242.1665 0.29832 +243.1378 0.557734 +243.1744 3.099647 +245.1324 0.658282 +245.1536 1.478603 +246.1402 0.813564 +247.1485 1.925074 +247.1691 0.61778 +249.1638 2.79296 +250.1347 0.236049 +250.1717 0.475091 +251.1431 2.587188 +251.1795 6.889403 +252.1503 0.518101 +252.187 0.825616 +253.1586 7.270868 +253.1948 2.698305 +254.1664 0.837079 +255.1378 1.04354 +255.1744 3.605073 +257.1534 0.617811 +259.1693 1.130113 +260.1562 1.018976 +263.1422 0.147532 +263.1793 1.837641 +265.1587 3.496611 +265.1952 3.807326 +267.1745 4.76127 +268.1815 0.627753 +269.1537 0.825652 +269.19 7.625486 +271.1691 3.71183 +271.2059 1.449176 +275.1794 3.465682 +278.166 0.871968 +281.19 3.564823 +283.1703 1.16356 +283.2056 1.386614 +285.1847 1.317994 +287.1999 0.631825 +293.19 8.212723 +296.1772 1.07136 +298.1928 0.292283 +299.1637 0.772394 +299.2003 0.294758 +301.1792 0.75896 +303.1962 0.209989 +311.2005 7.894441 +314.1878 1.61368 +329.2112 9.427459 +347.2215 1.008364 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +53.0022 0.337982 +68.0495 12.376658 +69.0335 100 +71.0493 0.28031 +71.0855 0.388184 +91.0542 1.844459 +93.0699 0.161436 +96.0808 16.528493 +97.0649 1.651829 +105.0699 1.077716 +106.0652 4.15328 +107.0492 0.154942 +107.073 1.258828 +108.0808 7.445326 +109.0648 0.679317 +116.0495 0.429852 +118.0652 0.546651 +119.0604 0.277728 +119.0857 0.169105 +120.0809 0.261162 +121.0886 1.296531 +130.0652 0.259896 +132.0808 0.298841 +133.1012 0.169185 +134.0601 34.163116 +134.0965 5.844124 +136.1122 46.383141 +143.0732 0.183725 +146.0964 0.202781 +148.1122 0.541696 +158.0966 5.400785 +160.0756 0.248154 +161.0836 0.583428 +162.0914 7.797479 +174.0913 0.26041 +175.0992 0.28275 +176.1071 2.241309 +176.1435 0.895629 +186.1278 1.079314 +189.1148 0.257073 +204.1385 84.377167 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034839999983660164 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.9791 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +56.9805 0.1094 +57.9757 100 +63.9447 2.712422 +134.0071 3.097048 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034839999983660164 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.9791 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +57.9757 100 +63.9447 3.387303 +102.0349 1.186659 +134.0071 19.400112 +164.9714 0.182744 +165.9792 0.627989 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 7.892733 +51.023 8.494936 +53.0022 3.419187 +53.0386 20.664891 +53.9975 0.758991 +55.0179 10.017074 +55.0543 10.241864 +57.0335 1.038791 +62.0151 0.124489 +63.0229 2.409196 +65.0386 40.822092 +66.0464 1.985434 +67.0542 10.954189 +67.9893 0.317186 +69.0335 1.134683 +69.0698 0.896792 +75.0228 0.646627 +76.0307 0.119698 +77.0386 22.447323 +78.0464 10.072048 +79.0542 40.403989 +80.0621 0.553913 +81.0335 4.219275 +81.0699 4.143146 +82.0413 0.676064 +83.0491 6.463967 +89.0386 3.65602 +90.0463 0.310901 +91.0543 100 +92.0621 1.124591 +93.07 2.801959 +94.0414 3.004113 +95.0492 57.978524 +97.0649 2.38879 +102.0465 4.483676 +103.0543 17.449677 +104.0621 3.339839 +105.0448 31.710833 +105.0699 19.794289 +107.0492 7.664235 +108.0569 0.223578 +109.0649 1.166981 +115.0543 59.976361 +116.0621 5.440303 +117.0699 8.93329 +118.0418 0.138443 +119.0492 1.316652 +119.0605 0.282891 +119.0856 1.937488 +120.0571 0.26553 +121.0648 2.012876 +126.0464 1.252172 +127.0543 4.228363 +128.0621 44.504397 +129.0699 15.738863 +130.0776 1.781788 +131.0492 4.590981 +131.0855 1.072001 +132.057 1.909586 +133.0649 4.941987 +139.0542 1.964057 +140.0623 0.180568 +141.0699 16.744898 +142.0779 1.89762 +143.0857 0.818738 +144.0568 1.22597 +145.0649 5.024063 +146.0726 0.24909 +147.0805 9.778936 +148.0882 0.900698 +150.0466 0.498561 +151.0549 0.277809 +152.0621 15.634479 +153.0699 10.55214 +154.0777 1.790509 +155.0604 7.609087 +155.0856 2.049555 +157.0649 0.86238 +158.0729 0.163532 +159.0807 0.199679 +163.0543 0.603478 +164.0617 0.813635 +165.07 19.843099 +166.0777 1.900822 +167.0855 2.29616 +168.0571 0.884032 +168.0928 0.192559 +169.0648 2.076918 +171.0805 0.147888 +176.0621 1.521961 +177.0698 1.428211 +178.0778 8.969158 +179.0605 0.565104 +179.0857 1.862176 +181.0648 1.093456 +181.1011 0.272465 +184.0876 0.125399 +189.07 5.163211 +190.0777 1.558542 +191.0857 2.138372 +192.0932 0.224328 +196.0519 0.160394 +200.062 0.171975 +201.0701 0.163883 +202.0777 2.217961 +203.0856 0.744755 +205.0652 0.160861 +215.0858 0.82246 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00666799999748946 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0145 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +97.0659 6.85453 +129.9947 1.455255 +137.0604 0.950847 +144.9616 38.420363 +145.9894 100 +146.9858 46.825159 +147.9847 2.9649 +148.0052 2.930159 +164.0003 5.369581 +165.9961 0.74049 +171.9859 14.997371 +186.9724 2.981266 +188.9515 0.807571 +189.9964 2.581278 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04525200000671248 +# MSLevel = MS2 +# IonizedPrecursorMass = 504.0853 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +53.0023 0.216546 +56.0132 1.135534 +57.0449 3.182504 +58.0289 0.734274 +65.0386 0.729381 +67.0291 0.327377 +68.0131 3.667419 +68.9971 6.091283 +69.0083 0.993251 +70.0287 0.571059 +71.0603 7.714425 +72.0443 0.8262 +77.0385 2.781559 +79.0542 3.422129 +80.0368 0.203806 +81.0447 2.553701 +82.0287 6.357243 +83.0239 100 +89.0385 0.403761 +90.0338 1.495102 +91.0542 0.322108 +92.0257 2.992279 +92.0494 0.636144 +93.0083 15.333372 +94.0161 0.399632 +95.0491 4.544219 +96.0443 0.303955 +100.0393 5.488298 +104.0494 11.194097 +105.0335 1.066615 +105.0447 2.738783 +105.0573 0.145311 +106.0651 1.575076 +107.024 0.614241 +107.049 0.579521 +109.0271 0.545444 +109.0396 1.684722 +110.0236 0.321438 +111.0427 0.524102 +112.0506 0.670063 +113.0582 0.348582 +114.0549 0.149606 +117.0446 0.666552 +118.0286 3.308344 +119.0365 2.774495 +119.0604 0.540007 +120.0444 0.341808 +124.0504 0.847815 +125.0345 0.172829 +127.0501 1.724888 +129.0446 0.29023 +132.0444 0.678779 +133.0521 0.356344 +134.06 1.57974 +135.0439 3.413234 +137.0221 0.174891 +138.0297 1.548673 +139.0501 25.234321 +140.0454 1.593763 +141.053 0.638696 +145.0398 0.133101 +146.0236 0.313504 +147.0553 0.291551 +150.0296 0.106785 +156.0765 0.607716 +157.0607 15.195078 +162.0548 4.5279 +165.0419 0.422647 +166.0246 0.999771 +167.0322 0.318623 +182.056 3.009598 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 239 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 0.336762 +51.0229 0.943438 +52.0306 0.172999 +53.0022 0.361455 +53.0386 4.225984 +55.0179 15.005008 +55.0542 14.302056 +57.0335 1.727881 +57.0699 0.327983 +65.0386 3.558632 +67.0542 21.048924 +67.9892 0.204024 +69.0335 6.01023 +69.0699 11.585521 +71.0491 2.97383 +77.0385 5.370915 +78.0464 0.226608 +79.0542 50.257358 +80.062 0.275125 +81.0335 2.966705 +81.0699 33.705139 +83.0491 30.518987 +85.0647 0.323975 +91.0543 74.077696 +92.0621 0.319637 +93.0699 75.931603 +94.0414 0.285445 +94.0778 0.219525 +95.0492 18.295526 +95.0855 15.296478 +97.0648 42.62178 +99.044 0.360583 +103.0542 7.672546 +104.0621 1.073937 +105.0448 7.081339 +105.0699 100 +106.0778 0.234051 +107.0491 13.763899 +107.0855 48.245361 +108.0569 0.961066 +109.0648 11.269269 +109.1012 1.245247 +111.044 0.66553 +111.0805 0.76077 +115.0542 10.93371 +116.0621 4.002272 +117.0699 30.04446 +118.0777 0.369499 +119.0492 2.369222 +119.0605 2.442823 +119.0856 39.785252 +120.0571 0.291403 +121.0648 76.640808 +121.1012 13.341188 +122.0725 0.384402 +123.0804 11.885763 +125.0597 0.202917 +128.0621 14.6745 +129.0699 18.734647 +130.0778 12.766706 +131.0493 1.207159 +131.0856 22.799872 +132.057 2.051732 +132.0934 0.365631 +133.0648 10.021592 +133.1012 10.802493 +134.0727 1.534971 +135.0805 10.710757 +135.1169 5.278677 +137.0597 0.352218 +137.0962 1.345894 +139.0753 0.336354 +141.0699 9.307521 +142.0778 10.508629 +143.0856 23.124951 +144.057 2.382197 +144.0935 2.074204 +145.0649 6.578882 +145.1012 35.356205 +146.0726 3.189731 +146.1089 0.683539 +147.0805 15.208837 +147.1169 2.113863 +148.0883 34.159159 +149.0599 0.299664 +149.0961 3.13758 +152.0622 1.097502 +153.0699 5.135282 +154.0778 4.661328 +155.0604 1.691278 +155.0856 14.594064 +156.0934 4.213361 +157.0649 3.330782 +157.1013 10.883719 +158.0728 3.055459 +158.1091 1.2403 +159.0805 8.556883 +159.1169 4.667075 +160.0885 1.329943 +160.1251 0.203859 +161.0961 7.748878 +162.1035 0.567643 +163.1118 58.607506 +165.0699 7.771401 +166.0777 4.455748 +167.0855 9.151309 +168.0934 5.380306 +169.0647 1.21374 +169.1012 12.15399 +170.0725 0.853425 +170.109 1.839156 +171.0805 4.772379 +171.1168 5.514595 +172.088 1.142478 +172.1247 0.38946 +173.0961 4.842805 +173.1327 1.271022 +174.104 6.316691 +175.1119 2.747379 +176.1193 0.264957 +178.0779 2.724707 +179.0856 7.408041 +180.0934 5.23137 +181.0649 0.953581 +181.1012 9.799769 +182.0727 1.059803 +182.1091 3.593444 +183.0805 2.324619 +183.1169 9.345315 +184.0886 1.614211 +184.1244 1.177814 +185.0959 3.109068 +185.1325 5.946569 +186.1038 0.368959 +186.1403 1.187461 +187.0753 0.240164 +187.1116 2.001082 +187.1481 0.304703 +188.1197 0.370299 +189.0699 0.242547 +189.0908 0.671022 +189.1276 2.094937 +190.0779 0.773183 +191.0856 3.494823 +192.0934 3.56199 +193.1012 5.499806 +194.0723 0.320806 +194.1091 2.628658 +195.0807 2.081116 +195.1169 6.328276 +196.0883 1.445757 +196.1245 1.508215 +197.0962 2.930692 +197.1325 4.504477 +198.1039 0.926295 +198.1403 0.829511 +199.1118 3.521589 +199.148 2.254292 +200.1195 0.704076 +200.1562 0.893113 +201.1275 1.024424 +202.1351 0.32583 +203.0855 1.407954 +203.1431 0.211015 +204.0932 1.036376 +205.1013 2.842305 +206.1091 2.940734 +207.0808 0.339823 +207.1169 3.70628 +208.0885 1.188577 +208.1245 1.591155 +209.0962 2.963598 +209.1326 3.747912 +210.1045 1.250897 +210.1405 0.336215 +211.112 3.121335 +211.1484 1.112592 +212.1194 0.247918 +212.1562 0.187224 +213.1274 2.038263 +213.1636 0.715417 +214.1356 0.392387 +215.0849 0.250662 +215.1069 0.303366 +215.1428 0.774036 +216.0931 0.318754 +217.1012 1.853283 +218.109 0.903467 +219.1171 1.674051 +220.0883 0.167831 +220.1245 0.782813 +221.0962 0.701973 +221.1327 1.426712 +222.104 0.634755 +222.14 0.338503 +223.1117 1.468209 +223.1481 1.596916 +224.1197 1.25788 +224.1561 0.304821 +225.1276 4.633857 +225.1637 0.393617 +226.1352 4.982088 +227.1431 5.811396 +228.1506 0.320084 +229.1012 0.572777 +229.1588 0.335567 +231.1172 1.118208 +232.125 0.293684 +233.0959 0.275505 +233.1326 0.698709 +234.1039 0.239231 +235.1121 1.168263 +235.1478 0.397199 +236.1196 0.325038 +237.1274 1.291921 +237.1637 0.203586 +238.1351 0.915853 +239.143 1.567472 +240.1512 1.732717 +241.1588 6.494867 +242.1298 0.33913 +242.1665 2.019326 +243.1381 15.328091 +247.1113 0.200792 +249.1272 0.619306 +251.1432 2.30243 +252.1512 0.298162 +253.1233 0.184586 +253.1581 0.290108 +254.1298 1.033932 +255.1385 0.261071 +255.1742 1.014817 +256.1825 0.819464 +257.1531 0.383272 +258.1615 7.54675 +265.1587 0.285923 +267.1385 0.190983 +269.1535 4.709443 +284.1777 0.338978 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +50.0151 0.111402 +51.023 0.235651 +52.0182 0.141854 +53.0022 10.88393 +53.0386 1.194925 +53.9975 2.707865 +54.0101 0.608885 +55.0179 0.19273 +55.0543 0.131511 +63.0229 0.789427 +65.0386 25.363163 +66.0464 0.96927 +67.0417 0.1227 +67.9893 3.64433 +68.0495 16.225718 +69.0335 100 +77.0385 3.017182 +78.0088 0.562062 +78.0339 0.130071 +78.0464 1.083323 +79.0542 7.300718 +80.0495 0.402144 +81.0334 0.129971 +81.0699 0.254906 +89.0386 2.333946 +90.0339 1.060133 +90.0464 0.706563 +91.0543 53.439681 +92.0496 0.22797 +92.0621 0.688536 +93.0574 34.590676 +94.0414 0.222261 +95.0492 5.188988 +96.0445 0.404857 +103.0543 1.14075 +104.0495 1.584996 +104.0621 0.631139 +105.0335 0.170334 +105.0448 2.581667 +105.07 0.882911 +106.0652 90.371736 +107.073 11.113051 +108.0808 4.54525 +109.0649 0.821542 +115.0543 3.224038 +116.0494 1.499315 +116.0622 0.548184 +117.0574 2.849751 +117.07 0.487448 +118.0652 4.184492 +119.0365 1.216948 +119.0605 0.653809 +119.073 1.98888 +120.0808 2.038334 +121.0887 2.794024 +128.0495 0.79805 +128.0621 0.493469 +129.07 0.21792 +130.0652 1.673751 +131.0731 0.574969 +132.0446 1.451612 +132.0808 0.492094 +134.0601 0.454305 +134.0965 2.092996 +136.1123 0.395791 +140.0495 0.110823 +142.0652 1.042541 +143.073 1.055236 +144.0807 0.102533 +146.0601 1.140699 +154.0652 0.205689 +156.0812 0.224428 +160.0758 0.223728 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0020039999526488828 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1864 +# NumPeaks = 128 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.0189 0.521171 +57.0346 27.663615 +59.0139 0.943582 +65.0397 0.461828 +67.019 0.194244 +69.0346 0.934551 +71.0139 0.411426 +71.0503 0.364743 +73.0296 0.371024 +79.0553 1.564367 +80.0268 0.419078 +81.0346 1.879037 +83.0139 0.188193 +83.0502 1.200584 +85.0295 0.504685 +91.0553 1.058294 +93.0345 1.171553 +93.071 0.666072 +94.0424 1.32193 +95.0137 0.468651 +95.0502 6.623853 +96.0217 0.270828 +97.0659 6.916364 +99.0452 0.731022 +105.0709 0.487403 +106.0424 0.688814 +107.0503 13.469527 +107.0866 1.450501 +108.0217 2.58212 +109.0659 31.424349 +110.0371 0.187166 +111.0451 0.4809 +111.0816 0.744076 +117.071 0.228718 +119.0502 7.072159 +119.0865 0.378545 +120.0582 0.707557 +121.0296 0.67929 +121.0659 5.174395 +122.0374 42.787706 +123.0452 16.68088 +123.0816 10.008357 +124.0165 2.927807 +125.0244 0.408044 +125.0607 4.876384 +129.071 0.326024 +130.0424 0.253315 +131.0503 0.276534 +132.0579 0.306271 +133.0659 1.203121 +133.1023 0.415991 +134.0373 1.05515 +135.0452 5.206111 +135.0816 6.87097 +136.0529 15.17515 +137.0244 5.795262 +137.0608 100 +138.0322 1.268991 +138.0685 0.237634 +143.0501 0.377108 +144.0578 0.170114 +145.0659 1.572158 +145.1026 0.144055 +146.0374 0.201895 +146.0737 0.942334 +147.0452 3.029654 +147.0815 2.304182 +148.053 4.849676 +149.0608 60.134403 +150.0322 0.679241 +150.0683 0.298085 +151.04 4.009016 +151.0765 0.642139 +153.0194 0.496894 +154.0272 2.967733 +157.0659 0.417058 +159.0451 0.782729 +159.0815 1.322406 +160.053 0.517854 +161.0608 1.159123 +161.0972 5.153738 +162.0686 1.526609 +163.0765 3.982809 +163.113 0.31389 +164.0842 0.449882 +167.035 0.764913 +168.0427 0.946177 +171.0814 0.386837 +173.0608 0.692681 +173.0973 0.465186 +174.0684 0.205426 +175.0764 1.659407 +175.1128 2.070407 +176.0843 0.571795 +177.0555 0.270351 +177.0924 0.396599 +179.1076 0.204375 +183.0812 0.175795 +185.0971 0.236222 +187.0764 1.87824 +187.1127 0.723288 +189.0921 0.411705 +191.0713 0.397559 +199.0763 0.635054 +201.0919 0.243989 +201.1283 0.429144 +203.1079 0.179974 +211.1127 0.156871 +213.0919 0.370302 +214.1 0.6703 +215.1077 0.268693 +225.0917 0.182216 +227.108 0.248389 +229.1234 0.487592 +231.1388 0.155434 +237.0916 0.166247 +239.1077 0.176748 +241.1236 0.287814 +243.1385 0.344587 +253.1235 0.564841 +255.1028 0.339973 +256.1104 0.480867 +257.1547 0.424981 +259.1336 0.188792 +269.1548 1.561206 +271.134 1.70701 +283.1705 0.365269 +284.1418 0.101083 + +# SampleName = Corticosterone +# InChI = InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +# InChIKey = OMFXVFTZEKFJBZ-HJTSIMOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014559999954144587 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2217 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001000100000100000000100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 24.8559 +51.023 39.020429 +52.0308 1.378786 +53.0022 9.403475 +53.0386 35.76157 +53.9975 2.471662 +55.0179 10.706493 +55.0542 12.413072 +57.0335 1.320248 +62.015 2.037984 +63.0229 10.870241 +65.0386 97.151393 +66.0101 0.25286 +66.0464 4.174081 +67.0542 13.626318 +67.9892 1.079356 +68.9971 0.378972 +69.0335 1.236766 +69.0698 0.47511 +71.0491 0.213583 +74.015 1.295329 +75.0229 3.07348 +76.0306 1.708513 +77.0385 35.940961 +78.0464 19.600727 +79.0542 34.801224 +80.0622 0.796758 +81.0335 5.078996 +81.0698 1.810229 +82.0413 1.376728 +83.049 1.89628 +89.0386 15.80086 +90.0465 0.423162 +91.0542 100 +92.0621 0.325265 +93.0699 1.008483 +94.0414 3.601775 +95.0492 84.935663 +97.0647 0.871945 +102.0464 15.4904 +103.0542 17.020889 +104.062 2.334404 +105.0448 45.699321 +105.0699 6.93609 +107.0491 4.329975 +109.0649 0.883048 +113.0386 0.840001 +115.0543 99.500355 +116.062 4.091383 +117.0699 5.004335 +119.0494 1.001265 +119.0856 0.423475 +126.0464 4.370928 +127.0542 7.246852 +128.0621 54.5748 +129.0448 1.03852 +129.0699 6.242209 +131.0492 2.877451 +131.0856 0.220085 +132.0568 0.437718 +133.0646 0.308736 +139.0543 4.469264 +140.0617 0.321282 +141.0698 12.771726 +142.0777 0.309439 +144.0568 0.381338 +145.0649 4.445477 +147.0803 1.513902 +150.0465 0.948369 +151.0541 0.356309 +152.0621 22.444243 +153.0699 5.644883 +154.0777 0.530866 +155.0604 9.782485 +163.0541 1.994488 +164.062 2.19444 +165.0699 13.743127 +166.0779 0.467302 +168.0572 0.445435 +169.0648 3.677884 +176.0622 1.841875 +177.07 1.192221 +178.0777 3.946712 +179.0604 1.20456 +181.0643 0.244358 +189.0701 2.943194 +190.0781 0.404246 +191.0855 0.380503 +202.0777 1.379119 + +# SampleName = Monolinuron +# InChI = InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = LKJPSUCKSLORMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01872800001478936 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0582 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000010000000001000001110000001100110010100001000010101000000111000000101000111100101111111111000000000000000000000000000 +60.0444 7.570779 +62.0601 20.307204 +63.0226 0.101921 +72.9838 0.144802 +88.0392 3.650196 +90.0336 0.328636 +98.9994 2.258359 +106.0496 0.442758 +119.06 0.476663 +123.0676 0.124247 +126.0104 100 +127.0181 16.647814 +140.026 0.105392 +141.0214 0.128266 +141.0339 0.45677 +143.0131 0.280523 +147.0552 0.685612 +148.0629 74.164277 +154.0052 2.155054 +155.0369 0.378936 +158.0367 0.273304 +168.0083 0.142447 +183.0318 6.162138 +184.0396 5.446153 +215.0579 35.483456 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00666799999748946 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0145 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +144.9617 37.093785 +145.9894 3.250631 +146.9858 1.612635 +164.0001 1.827927 +186.9723 6.354798 +188.9517 1.004332 +189.9966 3.710169 +208.007 2.781103 +212.9754 4.046282 +227.9989 100 +254.0146 12.818433 + +# SampleName = Corticosterone +# InChI = InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +# InChIKey = OMFXVFTZEKFJBZ-HJTSIMOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014559999954144587 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2217 +# NumPeaks = 239 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001000100000100000000100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +51.0228 0.226162 +53.0022 0.67534 +53.0385 1.922649 +55.0178 6.087211 +55.0542 11.335493 +57.0335 1.324868 +57.0699 0.495624 +59.0491 0.210379 +61.0284 1.655926 +63.0227 0.270104 +65.0385 1.644724 +67.0542 17.005202 +67.9892 0.179717 +69.0335 5.681696 +69.0699 7.523424 +71.0491 2.517562 +77.0385 2.003988 +79.0542 35.666037 +81.0699 28.701234 +83.0491 22.983453 +85.0648 0.977857 +87.0441 5.887794 +91.0542 36.397088 +93.0699 43.319878 +95.0491 8.000474 +95.0855 32.450868 +97.0648 63.517387 +99.0441 2.405321 +99.0801 0.15425 +101.0597 3.102069 +103.0542 2.017762 +104.0618 0.182187 +105.0699 56.623442 +106.0775 0.207819 +107.0491 7.197463 +107.0855 38.912073 +108.0569 0.337224 +109.0648 36.512771 +109.1012 4.504759 +111.044 3.467957 +111.0804 1.756751 +113.0598 0.28878 +115.0542 3.635545 +116.0621 1.056192 +117.0699 18.142603 +118.0774 0.125174 +119.0855 40.829925 +121.0648 100 +121.1012 8.509097 +123.0804 48.404643 +125.0597 0.274181 +125.0958 0.12619 +126.0459 0.130197 +127.0753 0.580089 +128.0619 5.614471 +129.0699 13.980671 +130.0777 2.914934 +131.0855 33.734886 +132.057 0.507634 +132.0932 0.489923 +133.0648 5.108188 +133.1012 28.105218 +134.0724 0.257921 +135.0804 15.931402 +135.1168 5.491776 +137.0595 0.243438 +137.0961 2.837999 +139.0751 0.631639 +141.0698 5.408496 +142.0777 9.794633 +143.0856 26.490501 +144.0569 0.149707 +144.0935 2.541776 +145.0648 3.257771 +145.1012 37.28051 +146.0728 1.166069 +146.1089 0.535373 +147.0804 13.675677 +147.1168 15.455148 +148.088 1.848718 +149.0961 6.266168 +149.1323 1.925891 +151.0755 0.167863 +151.1117 0.303657 +153.0696 1.357587 +153.0909 0.841796 +154.0778 2.812005 +155.0855 12.730288 +156.0934 12.41823 +157.1012 25.295516 +158.0727 0.857376 +158.1092 1.585694 +159.0805 6.650851 +159.1168 20.090659 +160.0881 1.093478 +160.1244 0.285438 +161.0961 10.550246 +161.1325 3.730334 +162.1039 0.58345 +163.1117 22.519682 +165.0697 2.183639 +165.0909 0.28157 +166.0779 0.962271 +167.0855 4.669326 +168.0934 4.223206 +169.1012 15.713778 +170.0722 0.237386 +170.1091 1.45039 +171.0806 1.902438 +171.1168 17.305597 +172.0883 0.319833 +172.1247 0.719254 +173.0961 6.592934 +173.1325 6.14752 +174.104 0.816963 +175.1118 8.699801 +175.1482 0.561393 +176.1196 0.828494 +177.1275 2.041798 +178.0777 0.759717 +179.0855 3.146825 +180.0933 2.143647 +181.1012 8.268182 +182.0728 0.236911 +182.109 3.95585 +183.1168 10.298376 +184.0889 0.174095 +184.1247 1.048633 +185.0962 2.139235 +185.1325 7.672421 +186.1039 0.266716 +186.1403 0.961245 +187.1116 3.884965 +187.1481 2.84654 +188.1195 0.579855 +189.1273 4.731063 +191.0856 0.338368 +191.107 0.193413 +192.0929 1.084937 +193.1012 3.571879 +193.1225 0.200075 +194.109 2.576522 +195.1168 8.123201 +196.0884 0.311238 +196.1246 1.851763 +197.0964 1.241362 +197.1325 7.937781 +198.104 0.526078 +198.1402 0.234178 +199.1117 2.161411 +199.1483 2.563486 +200.1195 0.58279 +201.1274 3.253062 +201.1638 0.686307 +203.0851 0.162152 +203.143 0.942521 +204.0933 0.340251 +205.1013 1.744338 +206.1093 1.100933 +207.1169 3.255142 +208.1247 2.176666 +209.1326 6.234397 +210.1039 0.253486 +210.1404 1.06185 +211.1118 2.514003 +211.1482 4.08691 +212.1194 0.729114 +212.1556 0.173837 +213.1274 2.347561 +213.164 1.580147 +214.1351 0.926264 +215.1426 1.357777 +217.1012 0.244469 +217.1224 0.161594 +217.1589 0.131652 +218.1088 0.757761 +219.1168 1.287317 +220.1246 1.354352 +221.0957 0.193448 +221.1325 2.378858 +222.103 0.433246 +222.1403 0.799727 +223.1121 1.114616 +223.1481 3.890643 +224.1193 0.499761 +224.1555 0.269586 +225.1275 1.669845 +225.1639 2.429579 +226.1355 0.678552 +226.1718 0.269679 +227.1431 2.557788 +227.1794 0.302338 +228.1509 1.111651 +229.1586 1.703991 +231.1165 0.803254 +232.1245 0.559038 +233.1324 1.256165 +234.1402 0.576702 +235.1114 0.169036 +235.1483 2.292622 +236.1198 0.549031 +236.156 0.703216 +237.1274 0.9114 +237.1639 1.976191 +238.1352 0.267364 +239.1429 1.891044 +240.1506 0.596182 +241.1587 1.339848 +242.1658 0.214943 +243.1746 0.272801 +245.1329 1.010087 +245.1533 0.164939 +246.1399 0.540886 +247.1482 0.676578 +249.1632 0.964288 +250.1343 0.319645 +251.1429 0.86721 +251.1791 0.886504 +252.1508 0.16641 +252.1875 0.180769 +253.1587 1.689301 +253.1949 0.680528 +254.1664 0.786766 +255.1375 0.218448 +255.1744 1.0068 +263.1432 0.278158 +263.179 0.197928 +265.1584 0.824906 +265.1953 0.244216 +267.1742 1.072519 +269.1892 0.760501 +271.1695 0.18375 +275.1794 0.496646 +278.1664 0.305831 +283.1691 0.665392 +293.1902 0.22716 +296.1766 0.183167 +299.1644 1.493255 +314.1874 0.213435 + +# SampleName = Mesosulfuron-methyl +# InChI = InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) +# InChIKey = NIFKBBMCXCMCAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00674799997568698 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.0708 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100111100110101000100011011100000110011100110101000100010110011011111111100110101111111111110111101111111111111000000000000000000000000000 +61.9705 25.20827 +63.9624 100 +65.0144 20.481556 +65.9985 32.465988 +75.024 1.685607 +78.9733 3.778839 +78.9859 53.427336 +82.0172 2.257405 +89.0271 0.273925 +90.0098 3.343109 +92.0506 0.979983 +93.9968 10.471243 +97.0408 1.627181 +102.035 1.926697 +105.9604 9.770195 +107.0125 20.863048 +108.0204 1.836198 +109.0282 0.24109 +116.0381 0.260477 +117.022 1.069353 +118.0299 1.575464 +120.0091 1.268994 +120.0454 0.490347 +122.036 24.591371 +124.0515 2.461348 +139.0387 13.305542 +143.0252 0.311139 +145.0408 1.764926 +146.025 1.639165 +148.0403 0.341155 +154.0622 15.344839 +176.0351 0.887553 +180.984 8.657162 +181.9918 1.166327 +182.0282 3.80707 +194.9996 6.912426 +201.0305 0.475117 +204.0301 0.289322 +209.0026 55.781847 +210.0107 0.891947 +211.0184 2.966704 +239.9973 14.343091 +264.992 1.763801 +267.0082 2.295725 +288.9957 3.074541 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = JYGXADMDTFJGBT-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 271 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +53.0386 0.514176 +55.0178 1.416571 +55.0542 1.485463 +57.0335 0.820324 +57.0699 0.183283 +59.0492 0.191327 +61.0285 0.119087 +63.0228 0.120208 +65.0384 0.179077 +67.0542 2.590469 +69.0334 1.356236 +69.0699 2.116866 +71.0491 1.166666 +75.044 0.691691 +77.0232 0.143239 +77.0383 0.633436 +79.0542 4.011426 +81.0335 0.389301 +81.0699 7.254641 +83.0491 6.8872 +83.0856 0.416829 +85.0284 0.577411 +85.0647 0.895086 +87.0441 0.368915 +91.0542 5.626482 +93.0699 11.063324 +95.0492 1.67849 +95.0856 7.055702 +97.0648 30.064841 +99.0441 3.527533 +101.0598 0.71863 +103.039 0.4692 +103.0542 0.155423 +105.0699 12.018101 +107.0491 1.905348 +107.0855 8.549319 +109.0649 17.97141 +109.1012 1.883769 +111.0441 0.932691 +111.0805 1.749666 +113.0597 0.44222 +115.0542 0.437676 +117.0699 4.703429 +119.0856 14.510923 +121.0648 100 +123.0804 21.752806 +125.0598 1.539918 +125.0963 0.392121 +127.0753 0.164368 +128.0619 1.031691 +129.0699 5.842783 +130.0776 0.318685 +131.0856 12.649435 +133.0648 3.152861 +133.1012 9.573246 +135.0805 11.208906 +135.1168 3.667022 +137.0596 1.107664 +137.0961 3.013333 +139.0754 0.68443 +141.0699 4.669665 +142.0777 1.414907 +143.0856 15.742081 +144.0933 0.615856 +145.0649 2.94532 +145.1012 21.964771 +146.109 0.85214 +147.0805 9.316535 +147.1169 19.590433 +148.0881 0.167958 +149.0962 5.085366 +149.1325 2.372762 +151.0754 1.480084 +151.1119 0.440456 +153.0698 0.632814 +153.0909 0.428414 +154.0778 0.924935 +155.0856 6.665934 +156.0933 0.488529 +157.0648 1.196678 +157.1012 15.689693 +158.0726 0.155591 +158.109 0.358206 +159.0805 7.561882 +159.1169 15.4586 +160.0883 0.140379 +161.0961 7.866384 +161.1325 4.047338 +162.1041 0.166554 +163.1118 14.161646 +165.0698 0.682802 +165.091 0.658248 +165.1276 0.35944 +166.0778 0.360023 +167.0856 2.501756 +168.0935 0.827072 +169.1012 12.879998 +170.1091 0.39073 +171.0805 3.431801 +171.1168 9.855735 +172.0882 0.409301 +172.1248 1.740944 +173.0962 10.581001 +173.1326 5.953877 +174.1039 0.357595 +175.1118 9.775185 +176.1197 0.303343 +177.0911 0.546517 +177.1275 2.07231 +178.0773 0.199063 +179.0856 1.217799 +179.1067 0.633185 +180.0931 0.615537 +181.1012 5.431079 +182.1092 0.737497 +183.0806 0.766164 +183.1169 9.908422 +184.0883 0.395309 +184.1245 0.378634 +185.0961 5.769148 +185.1325 9.104986 +186.1041 0.172936 +186.1403 0.380462 +187.1118 10.781395 +187.1482 1.685121 +188.12 0.203433 +189.0912 0.541709 +189.1274 4.849928 +191.0856 0.165488 +191.1069 0.77787 +191.1431 0.429847 +192.0931 0.571798 +193.1013 2.994865 +193.1226 0.336916 +194.1092 0.945757 +195.1169 6.969332 +196.0885 0.119271 +196.125 0.668697 +197.0961 2.688061 +197.1326 6.676844 +198.1038 0.498202 +198.1396 0.118465 +199.1118 4.474936 +199.1481 3.566713 +200.1196 0.441499 +201.1273 4.137447 +203.0849 0.15529 +203.1065 0.858227 +203.1431 0.916509 +205.1016 1.049382 +205.1224 1.49833 +206.1092 0.446835 +207.117 4.954683 +208.1247 1.053356 +209.0959 0.775739 +209.1326 9.064935 +210.104 0.38336 +210.1405 0.694784 +211.1119 3.284434 +211.1482 4.85324 +212.1196 0.169638 +212.1559 0.303717 +213.1275 5.84097 +213.1636 1.117899 +214.1359 0.197649 +215.1431 3.372561 +217.1013 0.301371 +217.1227 0.905636 +217.159 0.387898 +218.109 0.464622 +219.117 1.189294 +219.1382 0.584509 +220.1249 0.583995 +221.0962 0.456506 +221.1326 4.324481 +222.1399 0.210353 +223.1121 1.539724 +223.1482 6.768567 +224.1189 0.188811 +224.1559 0.176918 +225.1275 9.130149 +225.1638 3.393237 +226.1359 0.685027 +226.1713 0.102293 +227.1432 3.985387 +227.1792 1.394212 +228.1507 0.773867 +229.1226 0.426798 +229.1589 1.443765 +231.117 0.37078 +231.1383 1.135001 +232.1249 0.3586 +233.1326 1.597732 +233.1535 0.16597 +234.1038 0.354429 +234.1401 0.661003 +235.1118 0.654948 +235.1482 1.816897 +236.1196 0.161349 +236.1561 0.581844 +237.1274 1.582705 +237.1639 1.466067 +238.1351 0.462874 +239.1431 7.777782 +239.1794 1.451447 +240.1507 0.34968 +241.1588 11.468114 +242.1667 0.901322 +243.1167 0.208774 +243.138 1.059692 +243.1744 3.998154 +244.1241 0.102186 +245.1327 0.351456 +245.1537 0.441354 +247.1481 1.236602 +248.1196 0.456394 +248.1559 0.525126 +249.1275 0.951121 +249.1639 4.705364 +250.1352 0.123759 +250.1716 0.488688 +251.1432 4.826087 +251.1795 3.213071 +252.151 0.582926 +253.1221 0.377826 +253.1587 4.378254 +253.195 0.401548 +254.1669 0.490849 +255.1381 0.324028 +255.1745 0.765101 +257.1535 0.489129 +258.1405 0.485188 +259.1694 0.197183 +261.1274 0.111194 +261.1496 0.17947 +261.1639 0.765625 +263.1431 1.453968 +263.1796 1.542735 +264.1506 0.170088 +265.1588 1.784098 +266.1666 1.2976 +267.1376 0.752904 +267.1744 10.500455 +268.1822 5.385712 +269.1535 2.068398 +269.19 7.100974 +271.1327 0.128968 +271.1696 0.84647 +273.1638 0.909548 +276.1511 0.579146 +279.1743 1.938988 +281.1543 1.303399 +281.19 4.272959 +283.1696 0.780277 +284.1771 0.199566 +285.1849 1.130273 +286.1927 1.114106 +287.2002 0.604033 +291.1745 3.579518 +294.1618 0.74867 +296.1771 0.509816 +297.1851 5.586079 +299.164 0.132661 +299.2003 0.820141 +301.1802 0.389739 +309.185 5.561856 +312.172 1.000671 +315.1953 0.401512 +327.1956 3.218441 +345.2061 0.763935 +363.2155 0.499701 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0020039999526488828 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1864 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +57.0345 0.550907 +59.0138 0.107895 +107.0501 0.117563 +109.0658 2.537363 +123.0451 1.06665 +123.0815 2.826487 +125.0607 4.41046 +135.0815 1.157849 +136.0527 0.346834 +137.0607 6.498171 +149.0603 1.001237 +151.04 0.103729 +151.0763 0.134984 +161.0971 0.160855 +163.0764 0.119426 +165.0919 0.224359 +177.092 0.147665 +179.1077 1.485903 +203.1076 1.401846 +205.1233 0.359021 +257.1546 2.749497 +259.1338 0.584871 +259.1693 0.110342 +271.1339 1.400044 +283.1704 0.360803 +284.1421 0.232877 +299.1651 1.211802 +301.181 21.586079 +311.1654 11.161495 +312.136 0.168673 +326.1523 1.460565 +327.1597 0.411461 +329.1756 100 +341.1755 3.984237 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018803999978445063 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1322 +# NumPeaks = 51 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +55.0179 0.17924 +70.065 0.105878 +87.0263 0.308026 +100.0394 0.120803 +102.0008 0.106196 +114.0372 0.779184 +115.0542 9.786832 +117.0699 0.12511 +128.0527 0.185877 +128.0619 0.470295 +129.0698 0.65925 +130.0414 0.259076 +141.0698 0.516552 +143.0492 14.448391 +143.0855 0.736226 +145.0648 0.430841 +152.0619 0.109389 +153.0699 0.74463 +154.0651 0.253347 +155.0603 0.227237 +155.0853 0.345628 +156.081 0.16262 +157.0648 0.781757 +160.0425 0.134488 +165.0699 0.116352 +167.0733 0.165163 +168.0573 0.201384 +169.0648 0.730977 +169.0761 0.113152 +170.0598 0.155776 +171.044 100 +181.0647 8.877006 +182.06 7.576212 +183.044 0.27744 +183.0678 1.593644 +183.0808 0.104028 +183.0915 0.558016 +184.0758 0.2874 +196.0754 0.120435 +199.0753 4.727196 +209.071 0.9548 +210.0789 2.048477 +210.0911 0.254176 +211.0866 0.961008 +211.0989 0.116755 +221.0704 0.147219 +223.0861 0.122578 +227.0578 0.345319 +228.0654 0.90887 +239.1177 0.176482 +256.0966 0.253119 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = JYGXADMDTFJGBT-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 261 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +51.0228 0.155323 +53.0021 0.189568 +53.0386 1.180603 +55.0178 3.228608 +55.0542 4.388227 +57.0335 1.098826 +57.0699 0.349012 +61.0284 0.392729 +65.0385 0.797719 +67.0542 8.572554 +69.0335 2.656499 +69.0699 4.215445 +71.0491 2.09062 +75.0441 0.464423 +77.0384 1.507883 +79.0542 14.421127 +81.0335 1.09053 +81.0699 14.968436 +83.0491 10.360743 +83.0855 0.596334 +85.0284 0.449525 +85.0648 0.47899 +91.0542 23.017479 +93.0699 22.732144 +94.0411 0.111159 +95.0492 4.755244 +95.0855 10.845389 +97.0648 39.068756 +99.0441 3.133383 +101.0596 0.102072 +103.0388 0.111484 +103.0543 1.549386 +104.0621 0.139119 +105.0699 36.553724 +107.0491 4.433648 +107.0855 13.719 +108.0571 0.201094 +109.0648 24.796478 +109.1012 2.344945 +111.0441 0.910984 +111.0805 1.992802 +113.0597 0.467489 +115.0543 3.053417 +116.062 0.744043 +117.0699 13.793916 +118.0779 0.117769 +119.0856 25.757435 +121.0648 100 +123.0804 24.330458 +125.0598 1.017048 +127.0753 0.200464 +128.062 5.893582 +129.0699 12.803635 +130.0778 2.972436 +131.0856 21.457578 +132.0569 0.198111 +132.0934 0.473067 +133.0648 4.189666 +133.1012 11.913066 +134.0726 0.169999 +135.0804 9.618056 +135.1168 2.263443 +137.0596 0.966508 +137.0961 1.864188 +139.0754 0.535868 +141.0699 8.53915 +142.0778 6.555515 +143.0856 22.444073 +144.057 0.508793 +144.0934 2.712492 +145.0648 4.478945 +145.1012 26.503502 +146.0728 0.620219 +146.109 1.963129 +147.0804 8.353061 +147.1168 20.845067 +148.0883 0.96047 +149.0961 4.149627 +149.1324 1.147171 +151.0753 0.443915 +151.1117 0.159034 +152.0619 0.5225 +153.0697 1.68585 +153.0911 0.179941 +154.0777 3.412518 +155.0605 0.625257 +155.0855 12.400536 +156.0934 2.619332 +157.0648 1.468961 +157.1012 16.805782 +158.0727 1.328773 +158.109 0.621394 +159.0805 7.418462 +159.1168 14.257204 +160.0884 0.528001 +160.1247 0.370819 +161.0961 6.912463 +161.1325 2.642212 +162.104 0.47064 +163.1117 13.324586 +165.0698 2.677744 +165.091 0.18678 +165.1273 0.450875 +166.0777 1.686166 +167.0856 5.577132 +168.0933 3.316152 +169.1012 14.577337 +170.0726 0.613575 +170.109 1.626405 +171.0804 4.344596 +171.1168 9.81159 +172.0882 0.614482 +172.1247 1.872541 +173.0961 7.519841 +173.1326 4.563956 +174.1039 1.136751 +175.1118 5.950578 +176.1194 0.376706 +177.0908 0.208419 +177.1272 0.803904 +178.0772 0.93438 +179.0856 3.314192 +180.0933 2.452124 +181.1012 7.397871 +182.0726 0.17923 +182.1091 2.317088 +183.0805 0.897313 +183.1169 10.769965 +184.0884 0.717182 +184.1248 0.971691 +185.0961 3.643992 +185.1325 6.922909 +186.104 0.403043 +186.1404 0.502525 +187.1118 4.237571 +187.148 0.900342 +188.1193 0.218637 +189.0911 0.187879 +189.1274 2.783623 +190.0777 0.11559 +191.0851 0.909889 +191.1066 0.36165 +192.0933 2.031657 +193.1012 4.421809 +194.109 1.981184 +195.0804 0.566642 +195.1169 6.674673 +196.0882 0.619373 +196.1245 1.342268 +197.0961 2.951688 +197.1325 5.406278 +198.1041 0.849274 +198.1403 0.437548 +199.1118 2.782437 +199.1481 2.540747 +200.1194 0.743739 +201.1275 2.202152 +203.0856 0.199002 +203.1067 0.387542 +203.1427 0.435313 +204.0938 0.316615 +205.1014 1.20936 +206.1089 1.693105 +207.1169 4.323079 +208.0885 0.214146 +208.1245 1.65266 +209.0964 1.024799 +209.1325 6.143385 +210.1038 0.535695 +210.1404 1.000546 +211.1118 2.956876 +211.1482 3.446794 +212.1197 1.156443 +212.1558 0.484307 +213.1275 3.296215 +213.1639 0.623103 +214.1352 0.502225 +215.0858 0.14365 +215.1432 1.505804 +216.0934 0.166091 +217.1012 0.518385 +217.1219 0.107628 +218.1094 0.841938 +219.117 1.488902 +220.1248 1.011803 +221.0964 0.450128 +221.1326 2.584512 +222.1403 0.646093 +223.1117 1.0853 +223.1481 2.868639 +224.1197 0.949922 +224.1557 0.121939 +225.1274 3.307814 +225.1639 2.014204 +226.1351 2.014093 +226.1714 0.132661 +227.1431 1.75715 +227.1793 0.444567 +228.1509 1.538747 +229.101 0.214784 +229.1589 0.371659 +230.1082 0.116286 +231.117 0.183089 +231.1384 0.145872 +232.1248 0.464422 +233.0962 0.122673 +233.1326 1.333725 +234.1042 0.209971 +234.1401 0.641303 +235.1118 0.650126 +235.1481 1.764105 +236.1196 0.483434 +236.1556 0.186163 +237.1276 1.081955 +237.1634 0.646746 +238.1352 0.516789 +238.1713 0.144561 +239.143 3.302068 +239.1794 0.526396 +240.1509 0.200677 +241.1586 3.114567 +242.1668 1.19501 +243.1171 0.435462 +243.1381 0.138292 +243.1748 1.017737 +245.1326 0.148308 +247.1481 0.461985 +248.1199 0.395588 +248.1562 0.184716 +249.1269 0.398621 +249.1636 1.207922 +250.135 0.126114 +250.1714 0.15586 +251.1431 1.966178 +251.1789 0.423902 +252.151 1.077699 +253.1587 6.040844 +254.1669 0.865793 +255.1742 0.486635 +258.1398 0.207384 +263.1432 0.516794 +263.1794 0.374535 +264.1521 0.161568 +265.1584 0.594158 +266.1667 0.595943 +267.1377 0.415368 +267.1746 1.496744 +268.1823 2.025022 +269.1536 0.345174 +269.1898 0.754142 +271.1692 0.397151 +276.1507 0.380648 +281.1535 0.593867 +281.1894 0.178083 +285.1843 0.138862 +286.1928 0.539104 +291.1737 0.393658 +294.1604 0.322607 +297.1851 0.677487 +309.1852 0.326657 +312.1721 0.215677 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018803999978445063 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1322 +# NumPeaks = 21 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +115.0537 0.218498 +128.0528 0.131101 +157.0649 0.384766 +160.0426 0.349754 +169.0648 0.473399 +171.044 10.678034 +173.0965 0.134736 +181.0648 6.153439 +182.0599 0.288981 +199.0753 100 +210.0788 0.164864 +210.0899 0.138249 +211.0985 0.264044 +227.0576 0.225614 +228.0653 0.45657 +238.0859 0.245949 +239.1179 2.302308 +256.0968 11.640422 +283.1075 0.169198 +371.1416 0.104023 +415.1322 0.161756 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011987999926077464 +# MSLevel = MS2 +# IonizedPrecursorMass = 491.0966 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +68.9955 0.18951 +166.0733 0.127127 +176.0575 0.121729 +196.0074 19.350381 +196.064 1.001743 +216.0703 1.122902 +228.0337 1.231424 +236.0764 100 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024203999998917425 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.1776 +# NumPeaks = 165 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +50.0035 2.7818 +55.0189 0.47614 +63.024 8.685697 +64.0193 0.385291 +65.0033 5.626271 +65.0396 1.469319 +65.9985 19.614339 +67.019 1.363353 +68.0142 2.177145 +68.9982 6.025063 +71.0139 0.469463 +76.0192 0.336498 +78.0349 0.42976 +79.0189 1.683264 +81.0345 0.290391 +82.0299 0.355625 +84.009 4.664271 +90.0349 0.432112 +91.0188 0.872349 +93.0345 1.663298 +95.0139 1.140925 +96.0091 9.85125 +107.0134 0.216024 +107.0501 0.964436 +108.0216 0.483971 +109.0294 3.35643 +114.0351 0.352076 +116.0506 1.383866 +117.0346 1.139141 +118.0299 0.482879 +119.0137 0.814863 +120.0088 0.34878 +120.0455 1.244728 +121.0294 0.314242 +122.0247 0.248379 +122.0373 0.293393 +123.0452 0.450189 +128.0505 0.363288 +130.0423 0.986229 +131.0376 1.379982 +131.0501 0.410423 +132.0455 0.997378 +134.0247 3.773425 +134.0611 3.420824 +135.0088 1.046865 +135.0688 0.480465 +137.024 0.370699 +139.0149 4.056048 +140.0504 0.194042 +143.0502 0.366164 +144.0454 21.213495 +145.0295 4.495382 +146.0248 0.968887 +146.0618 0.206597 +149.0355 1.046256 +150.0194 0.456761 +155.0374 1.10496 +156.0456 1.619144 +157.053 0.309287 +158.0372 2.434195 +158.061 1.441667 +159.0324 0.825927 +159.0451 3.61243 +160.0402 0.277794 +162.0196 1.346095 +166.0657 0.320331 +167.0503 1.555065 +168.0455 1.514375 +170.061 1.07924 +171.045 0.329506 +171.0687 0.321864 +172.0404 100 +173.048 23.452473 +177.0304 0.310337 +180.0581 0.405825 +181.0534 1.929544 +181.0664 0.371665 +182.0372 0.278717 +182.0611 0.891182 +183.0324 0.227509 +183.0453 0.966892 +184.0402 8.323038 +185.048 1.062171 +186.0559 17.270362 +187.0635 1.563904 +188.0717 0.444436 +192.0454 0.812133 +194.061 1.646585 +195.0448 1.748309 +196.0403 1.288 +196.0525 0.964583 +196.0761 0.21466 +197.0481 1.311452 +197.0612 0.444205 +198.0559 3.766013 +199.0635 0.349809 +200.0718 0.45401 +201.0427 0.242773 +204.0579 0.2231 +205.0533 1.359574 +206.061 0.806422 +207.0684 0.294485 +208.0406 0.353462 +208.0527 0.434589 +208.0765 0.776966 +209.0483 2.910881 +209.0606 1.620823 +210.0559 5.015444 +211.0398 1.210841 +211.0639 0.942999 +212.0355 0.483488 +212.0716 1.325309 +214.0509 8.194419 +215.0584 0.381554 +218.0608 1.121588 +219.0691 0.203973 +220.0402 1.013461 +220.0765 0.342817 +221.0481 2.715222 +222.0559 4.430925 +223.0401 1.523298 +223.0633 1.565311 +224.0478 1.855534 +224.0715 2.800654 +225.0432 2.167403 +225.0549 0.430999 +226.051 1.759248 +226.0879 0.283043 +227.0588 1.669344 +228.066 0.367739 +233.0481 0.449475 +234.0559 3.004165 +235.0643 0.769071 +236.0357 1.60199 +236.0716 2.407468 +237.0431 4.021237 +237.0549 0.38336 +237.079 0.270277 +238.0508 8.860422 +239.0583 1.366083 +240.0663 1.557479 +242.082 0.918476 +246.0563 0.9059 +247.0641 0.876443 +248.0716 0.386446 +249.0431 1.584438 +249.0552 0.279389 +249.0789 0.246048 +250.0509 6.823801 +251.0584 1.88371 +252.0666 3.395944 +253.0378 1.000632 +254.0457 11.340556 +254.0822 0.739383 +255.0535 1.089318 +258.0554 0.747698 +260.0719 0.291021 +262.0509 1.169459 +263.0586 0.402697 +264.0668 1.023455 +265.0747 0.328834 +266.0454 0.281615 +267.0524 0.281888 +268.0613 1.045605 +278.0822 0.272545 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = JYGXADMDTFJGBT-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 211 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +51.0228 0.108902 +53.0385 0.156632 +55.0178 0.123555 +55.0542 0.225834 +57.0335 0.131787 +67.0543 0.668477 +69.0334 0.963086 +69.0698 0.544641 +71.0491 0.810964 +75.044 0.17085 +77.0233 0.203893 +77.0383 0.361162 +79.0542 0.653051 +81.0335 0.432109 +81.0699 3.401053 +83.0491 3.45752 +83.0854 0.190502 +85.0285 0.156608 +85.0647 0.592291 +91.0541 0.916871 +93.0699 3.220411 +95.0491 0.543858 +95.0855 3.506124 +97.0648 24.65796 +99.044 3.712182 +101.0597 0.695959 +103.0389 1.079532 +105.0699 3.195215 +107.0491 0.654496 +107.0855 3.727305 +109.0648 12.086023 +109.1012 1.311783 +111.0441 0.698883 +111.0804 1.424696 +113.0597 0.507203 +115.054 0.196446 +117.0698 0.930672 +119.0856 7.554261 +121.0648 100 +123.0804 13.130626 +125.0598 1.266576 +125.0961 0.186698 +127.0753 0.553786 +128.0618 0.141595 +129.0698 1.311674 +131.0855 5.094181 +133.0649 1.713435 +133.1012 4.302471 +135.0804 11.879672 +135.1168 2.624294 +137.0597 0.613156 +137.0962 2.65968 +139.0753 0.891691 +141.0698 2.24496 +143.0856 6.484291 +145.0647 1.255825 +145.1012 10.136945 +146.1091 0.136514 +147.0804 7.518662 +147.1168 10.360818 +149.0962 6.158596 +149.1326 2.447688 +151.0753 2.051802 +151.1115 0.717463 +153.0697 0.212938 +153.0912 1.086331 +155.0855 3.560122 +157.0648 0.937021 +157.1012 9.829268 +159.0805 4.492237 +159.1168 7.486935 +161.0961 6.660311 +161.1324 2.381471 +163.1117 9.472247 +165.0697 0.15754 +165.091 1.111541 +165.1274 0.745207 +167.0856 1.410534 +169.1012 9.140297 +171.0804 4.199895 +171.1168 6.402121 +172.1246 0.607753 +173.0962 8.666276 +173.1326 3.808185 +175.1118 9.192338 +177.091 1.143509 +177.1274 2.211551 +178.077 0.137198 +179.0857 0.465069 +179.1067 1.253844 +181.1012 3.02558 +183.0805 0.402009 +183.1169 6.117717 +185.0961 5.498479 +185.1325 6.068045 +187.1118 15.562093 +187.1481 1.265084 +189.0909 0.435024 +189.1274 5.298398 +191.1065 1.329251 +191.1432 0.404477 +193.1013 1.42783 +193.1221 1.112405 +195.1168 4.135656 +197.096 2.088933 +197.1325 3.618749 +199.1118 3.963541 +199.1481 2.070821 +200.1199 0.117404 +201.1274 7.562831 +203.1068 1.905195 +203.1431 1.337518 +205.1014 0.403484 +205.1223 2.92459 +207.117 3.489253 +207.1379 1.991586 +209.0965 0.9166 +209.1325 8.505706 +211.112 3.03599 +211.1482 3.818907 +213.1275 6.560334 +213.1639 0.625678 +215.1432 5.117595 +217.1018 0.137067 +217.1222 1.22458 +217.159 1.028426 +219.1166 0.668071 +219.1381 2.074109 +221.096 0.223408 +221.1326 3.725516 +222.1402 0.120597 +223.1122 1.906676 +223.1482 6.78292 +225.1275 10.168052 +225.1637 3.150187 +227.1431 6.618129 +227.1794 0.403964 +229.1225 1.079804 +229.1588 3.316312 +231.1165 0.413043 +231.1381 4.579849 +233.1324 2.097184 +233.1535 0.402118 +234.1405 0.125471 +235.1117 0.768462 +235.1484 1.63902 +236.1557 0.103325 +237.1273 1.752936 +237.1639 1.468173 +239.1431 10.52874 +239.1793 1.926603 +241.1587 18.039717 +243.1382 2.813781 +243.1744 8.421284 +244.124 0.129092 +245.1327 0.549204 +245.1537 2.229806 +247.1482 1.876114 +248.1558 0.418314 +249.1279 1.417119 +249.1638 9.735709 +250.134 0.124808 +250.1715 0.400514 +251.1431 9.602162 +251.1795 5.929402 +252.151 0.204227 +253.1224 0.796491 +253.1587 3.867921 +253.195 1.003998 +255.1383 0.502565 +255.1745 1.550281 +257.1539 1.360149 +258.1405 0.197837 +259.1698 0.495244 +261.1486 1.037847 +261.1638 1.889002 +262.1353 0.112631 +263.1431 2.871501 +263.1793 3.763028 +265.1587 5.01224 +266.1665 0.920304 +267.1744 39.410639 +268.1823 4.61759 +269.1538 3.837112 +269.19 29.211138 +271.1342 0.147195 +271.1691 2.224268 +273.1638 3.329902 +276.1502 0.226832 +279.1744 8.976006 +281.1539 5.344831 +281.19 16.110597 +283.1694 2.55965 +284.1771 0.166768 +285.185 6.717437 +286.1926 0.475634 +287.2006 4.178959 +291.1743 18.768232 +294.1615 0.411304 +296.1776 0.103287 +297.185 23.207127 +299.1644 1.259951 +299.2007 5.648726 +301.1801 1.462213 +309.185 52.705339 +312.1727 0.369533 +315.1956 5.97869 +317.2121 0.875506 +327.1956 58.99866 +345.2062 22.015235 +363.2168 80.418379 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.033196000003954396 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1177 +# NumPeaks = 28 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +56.9804 0.312434 +57.9757 2.411593 +60.9753 0.305549 +61.0117 0.167531 +65.9986 0.278211 +70.9836 1.105725 +71.9914 1.446619 +72.9992 100 +74.0071 3.681563 +99.9862 4.375883 +115.0553 0.463918 +143.0502 16.81494 +152.0507 0.380116 +166.0662 1.098737 +168.0455 3.423812 +181.0532 0.277544 +182.0611 2.181914 +183.0274 0.175746 +186.056 2.161183 +192.0454 0.64947 +194.061 2.633529 +197.0305 0.280243 +198.0385 0.474818 +199.0222 0.466654 +210.0559 0.458212 +224.0177 0.157874 +225.0254 1.472265 +226.0332 2.1327 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.033196000003954396 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1177 +# NumPeaks = 33 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +57.9757 0.825887 +60.9754 0.305524 +61.0117 0.389056 +70.9835 0.370485 +71.9914 0.226672 +72.9992 100 +73.9831 0.329592 +74.0071 2.209142 +99.9862 9.73695 +102.0382 0.175432 +143.0502 12.336001 +166.0662 0.880429 +168.0455 1.771374 +170.0378 0.198584 +170.0519 0.266205 +182.061 17.347177 +183.0688 0.585188 +186.0559 7.277193 +192.0453 0.336393 +194.0611 0.729075 +198.0381 0.562065 +198.0564 0.191339 +199.0223 0.64752 +200.0302 0.361522 +209.048 0.482525 +210.056 4.781805 +214.0333 0.174361 +215.041 1.095734 +225.0253 0.710569 +226.0332 29.450071 +243.0359 84.208863 +244.0436 0.80005 +272.075 4.005331 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009928000054060249 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1321 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +57.0346 0.150451 +65.9984 1.955275 +66.0349 1.163185 +81.0346 0.122299 +82.0299 0.220167 +83.0139 0.449132 +83.0503 0.817683 +90.9957 1.073073 +92.0506 1.193285 +93.0347 0.14509 +94.0299 0.391279 +96.0456 0.248099 +107.0503 0.456288 +108.0455 1.139933 +109.0295 1.584985 +110.0248 0.120292 +110.0612 1.404995 +112.077 0.146335 +118.0299 0.204248 +120.0091 0.190363 +120.0455 0.179041 +120.0819 0.350909 +121.0533 0.419219 +121.0658 0.216752 +122.0613 0.509849 +123.0817 0.168131 +126.0199 0.120709 +134.0248 22.682111 +135.0326 0.48106 +135.045 0.199245 +136.0402 0.639183 +137.061 0.812924 +144.0455 0.186314 +145.0533 0.864291 +146.0613 0.107131 +148.0771 0.120927 +148.1128 0.102737 +149.097 0.212749 +150.0559 0.191661 +150.0924 1.367165 +153.0921 1.591225 +158.0976 0.212033 +161.0849 0.166208 +162.0561 1.609894 +162.0925 0.108872 +163.0639 2.400441 +164.0719 0.913392 +165.0795 2.415252 +165.0921 0.430813 +167.0229 0.138047 +174.0922 0.193174 +176.108 2.407352 +178.0879 0.112669 +178.1238 0.428578 +179.1077 0.531334 +180.067 0.637251 +192.103 0.189886 +195.1027 4.100832 +200.1081 0.689174 +204.1032 0.208783 +206.1188 4.564123 +218.1182 0.981775 +220.098 44.685238 +221.1183 5.244419 +222.1135 0.128315 +230.1187 0.561234 +233.1056 1.107584 +236.0927 0.468431 +248.1293 100 +250.1448 3.738625 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.033196000003954396 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1177 +# NumPeaks = 8 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +72.999 0.345705 +143.049 0.279569 +182.0609 0.71778 +226.0331 1.523608 +243.0357 1.528214 +244.0427 0.11047 +272.075 100 +369.1277 7.308118 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03807199999528166 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1467 +# NumPeaks = 213 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +55.0544 0.173516 +56.0497 0.246512 +57.0337 0.213627 +57.07 0.223783 +58.0654 0.867643 +65.0387 0.741293 +67.0543 6.881698 +68.0495 1.113584 +69.0335 1.595616 +69.0699 2.171717 +70.0652 2.595199 +71.0491 0.531249 +71.073 0.85499 +72.0444 2.120502 +72.0808 1.182606 +74.9996 8.916566 +77.0384 1.037732 +79.0542 7.932121 +80.0495 0.206161 +81.0335 1.111437 +81.0699 7.675266 +82.0651 2.887188 +83.0492 19.920124 +84.0443 1.494098 +84.0808 1.072511 +85.0647 1.371396 +86.0601 0.148416 +91.0542 10.397953 +93.0699 18.297106 +94.0652 6.088135 +95.0492 6.402808 +95.0856 2.896123 +96.0444 24.134954 +96.0808 1.586007 +97.0522 0.723927 +97.0648 2.247841 +97.0886 0.166448 +98.0601 33.592336 +99.0441 0.543054 +100.0757 0.237943 +103.0543 1.891103 +105.0449 0.667195 +105.07 10.022197 +106.0652 0.794568 +107.0492 2.729435 +107.0856 7.196805 +108.0445 1.259756 +108.0808 7.316053 +109.0284 0.532205 +109.0649 6.328004 +109.1012 1.061642 +110.0601 17.24011 +111.0441 4.121565 +111.0679 3.776583 +111.0804 1.5663 +112.0758 1.721749 +113.0836 3.351813 +114.0915 1.447493 +115.0543 0.636854 +116.0618 0.159488 +117.0699 5.890808 +118.0652 0.336547 +119.0492 1.274202 +119.073 0.592417 +119.0856 6.31899 +120.0808 2.190657 +121.0649 11.504665 +121.1011 1.530771 +122.06 6.838947 +122.0964 1.147886 +123.044 1.010099 +123.0677 0.298549 +123.0806 2.058961 +124.0394 3.492201 +124.0758 3.202446 +126.055 2.213699 +128.0621 1.073103 +129.0699 1.915305 +130.0652 0.328891 +130.0777 0.26503 +131.049 0.56918 +131.0733 0.310487 +131.0857 5.355775 +132.0808 2.138419 +133.0648 3.437378 +133.1012 3.253747 +134.0599 1.034259 +134.0965 1.98437 +135.0805 4.127703 +135.1168 0.913822 +136.0757 20.365352 +137.0598 3.576864 +137.0836 2.114308 +137.0962 0.314854 +138.055 3.980455 +138.0674 1.547716 +138.0914 19.52004 +139.0628 4.085529 +139.0754 2.354711 +140.0706 2.81904 +141.0698 0.799402 +142.0499 1.798882 +142.0779 0.535651 +143.0731 0.189858 +143.0856 3.44826 +144.081 1.055276 +144.0934 0.867494 +145.0649 1.693486 +145.0891 0.344368 +145.1013 4.453195 +146.0602 1.564455 +146.0966 2.089443 +147.0441 2.676153 +147.0681 1.153131 +147.0804 3.619594 +147.1043 0.30013 +147.1168 0.637986 +148.0758 6.468752 +148.1122 1.678685 +149.0598 9.148946 +149.0835 0.534258 +149.0963 1.181803 +150.0549 0.301201 +150.0914 2.744597 +150.1277 0.302094 +151.0754 0.542541 +152.0706 2.733891 +153.0786 0.309815 +154.0775 1.066856 +155.0858 0.557679 +156.0654 0.726402 +157.0645 0.252319 +157.089 0.194333 +157.1015 1.037909 +158.0721 0.394494 +158.0966 1.693781 +159.0804 1.84994 +159.1043 0.183992 +159.1168 2.49454 +160.0758 2.270497 +160.1121 3.359971 +161.0597 1.980339 +161.0836 0.837213 +161.0962 3.462836 +162.0548 0.565483 +162.0914 2.464083 +162.1275 1.024531 +163.0628 0.745124 +163.0755 0.868489 +163.0991 0.218608 +163.1118 1.31091 +164.0706 22.7296 +164.1071 1.196477 +165.0789 1.081262 +165.0912 2.140286 +166.0863 100 +167.0942 1.636383 +169.1013 1.379915 +170.0965 0.756861 +171.0806 0.607862 +171.1042 0.806608 +171.1168 0.334459 +172.0757 0.216026 +172.1119 0.997585 +173.084 0.201842 +173.0962 1.881524 +174.0914 1.150617 +174.1278 0.732422 +175.0756 0.530603 +175.0995 0.643451 +175.1119 0.746786 +176.0709 1.61296 +176.107 3.288524 +176.1433 0.708637 +177.091 1.00953 +177.1274 0.720053 +178.0862 0.215575 +178.1226 1.443325 +180.1383 1.550547 +181.0867 0.158241 +186.0916 0.729899 +186.1278 1.131783 +187.1117 2.255421 +188.107 3.030644 +189.091 0.559535 +189.1147 0.319593 +190.086 0.966812 +190.1229 1.661812 +191.1066 0.908082 +192.1018 1.002087 +192.1383 0.853721 +194.1177 1.349735 +194.1539 0.605519 +198.091 0.164628 +202.1228 0.506732 +204.1022 1.66048 +204.1385 4.175248 +205.1225 2.620379 +206.1178 0.642742 +206.1542 0.273143 +208.1333 3.094808 +210.1487 0.622347 +214.1227 0.342451 +220.1336 0.171724 +222.149 10.436665 +223.1566 0.241398 +224.1282 0.607967 +224.1647 0.751744 +232.1333 0.794354 +233.1173 0.16423 +234.1489 5.097404 +250.1439 9.591463 +252.1604 1.03254 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024203999998917425 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.1776 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +84.009 0.874784 +86.0247 0.477866 +99.0087 0.743966 +100.0767 0.227613 +121.0294 0.182224 +124.0038 0.295408 +125.0719 3.810758 +126.0195 0.377263 +126.056 1.755779 +136.0403 0.867413 +137.0243 0.340028 +142.0144 4.588184 +142.9985 0.73613 +152.0353 0.474929 +154.0383 0.981396 +162.0195 0.53841 +163.0037 0.837051 +164.0714 0.177914 +166.0874 0.330475 +169.0254 1.397702 +169.0617 10.201055 +180.0301 13.867501 +181.038 0.551244 +191.0828 0.420807 +192.0668 0.269967 +202.0872 1.602145 +207.0776 0.203794 +209.093 1.382693 +216.1027 0.496101 +225.0878 0.376549 +230.0821 2.058019 +242.1185 0.58737 +244.0977 0.202117 +246.0769 0.562262 +252.1026 0.177841 +254.1183 0.748426 +258.0773 0.49985 +258.1132 0.31849 +265.1111 0.25242 +266.1187 0.568355 +268.0981 0.895384 +270.1134 0.904952 +278.1183 0.856894 +279.1268 0.108032 +280.0979 0.555287 +282.1133 3.194711 +284.0926 1.266221 +284.1285 0.47104 +286.1084 63.939452 +291.0898 0.34503 +294.113 0.324236 +296.1292 1.14879 +298.1082 3.83781 +299.1158 0.18888 +300.1241 1.052372 +306.1133 3.399757 +307.0845 0.63366 +307.1216 0.261065 +308.0928 2.815262 +309.1011 0.396135 +310.108 0.278652 +312.147 0.367944 +313.1548 0.440748 +321.1243 0.166138 +322.1083 8.241562 +323.1758 0.575166 +324.0883 0.705244 +324.1239 2.539605 +325.1554 0.203534 +326.1032 1.102815 +327.1713 4.121757 +332.0932 0.327996 +335.0796 1.103433 +336.0873 0.26175 +336.1481 0.258004 +338.1034 0.218448 +339.1353 0.779213 +339.1717 0.254533 +340.1187 1.008627 +341.1273 0.212589 +341.1867 1.669588 +343.1662 3.683363 +348.0871 0.558901 +349.1185 0.545108 +350.1032 15.727896 +351.1712 3.77122 +352.0827 0.209147 +353.1505 0.285598 +365.1143 1.013669 +366.098 2.191378 +367.1661 4.99526 +368.1138 3.408292 +368.1605 0.715914 +369.1449 0.166109 +369.1817 3.271938 +371.1612 100 +376.0824 1.023138 +379.0698 0.182938 +380.1387 0.171671 +383.1242 0.49342 +385.1764 1.37462 +393.109 1.051904 +394.0929 14.58246 +394.1765 0.841412 +395.1609 6.176817 +411.119 0.73858 +413.1716 22.683904 +421.1402 1.202919 +428.182 0.412316 +438.1671 0.531863 +439.151 3.39072 +456.1772 1.12042 +457.162 0.871481 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +79.054 0.492458 +89.0383 1.877748 +90.0461 0.266278 +91.054 3.173298 +101.0195 0.497877 +103.0539 0.447639 +104.0618 0.112219 +105.0696 2.799773 +109.0646 0.157973 +115.0541 0.563605 +116.0492 27.001028 +117.057 4.418569 +118.0648 5.19348 +119.0489 1.290453 +119.06 0.218159 +119.0726 0.408372 +130.0649 2.639263 +131.0727 23.501865 +132.0439 1.948259 +132.0804 10.530084 +134.0596 1.403718 +143.0299 0.338463 +143.0364 0.273415 +145.0256 23.873026 +146.0597 8.427426 +147.0674 1.631193 +148.0753 0.633988 +159.0409 0.377728 +161.0467 1.567669 +162.0909 0.279371 +163.0361 1.412888 +173.0317 13.106931 +174.0545 0.246847 +175.0624 0.691123 +178.0861 0.504459 +186.0521 100 +206.0807 3.090916 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0593 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +50.0035 2.581613 +61.0083 0.713906 +63.024 1.885456 +64.0192 0.985461 +65.0033 3.121856 +65.9985 9.034895 +76.0193 5.634522 +77.0035 1.64107 +89.0033 92.195225 +91.0188 5.3829 +116.0143 4.062399 +118.0299 12.284268 +132.009 46.261105 +151.9908 100 +152.9987 0.685918 +154.0065 58.058786 +167.9858 27.803028 +168.0222 15.616241 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0593 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +64.0192 0.113542 +65.0033 0.370975 +65.9985 1.147489 +76.0193 0.33655 +89.0033 7.922254 +91.0189 0.316191 +106.0298 0.122483 +118.0299 4.343666 +126.9953 0.280854 +132.0091 26.146875 +132.0454 1.317518 +139.9908 1.1061 +140.9988 0.834635 +151.9909 15.319392 +152.9987 0.51289 +154.0066 100 +155.0101 0.245999 +166.0062 0.151475 +167.9858 73.898298 +168.0221 34.161502 +197.0126 0.373245 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036012000066421024 +# MSLevel = MS2 +# IonizedPrecursorMass = 493.1112 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +71.0603 0.258386 +96.0552 0.585079 +149.0596 0.40829 +213.0215 1.401699 +238.0909 3.730508 +264.0701 100 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031335999977955 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0738 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +50.0151 0.121454 +51.0229 0.125693 +52.0181 0.242951 +56.0131 2.96451 +65.0385 0.147397 +72.0443 100 +78.0338 2.034671 +79.0178 0.588648 +80.013 4.324496 +95.0491 0.392515 +106.0287 5.662966 +122.0601 0.349385 +125.9866 0.124004 +129.0101 0.512213 +134.0236 0.613352 +149.0471 0.560954 +156.021 5.408219 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023796000050424482 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1922 +# NumPeaks = 179 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +50.0151 9.675096 +51.0229 7.170805 +52.0182 9.0012 +52.0308 0.875896 +53.0022 7.85236 +53.0386 16.105334 +54.0338 2.496412 +55.0178 4.545855 +55.0416 3.176481 +56.0494 0.95669 +58.0651 4.827339 +62.015 4.867408 +63.0229 30.421619 +64.0181 0.419162 +64.0307 0.793124 +65.0385 21.614812 +66.0338 1.572927 +66.0464 1.911866 +67.0178 0.206028 +67.0416 1.739591 +67.0542 0.410808 +68.0131 0.221284 +68.0494 2.579944 +68.997 7.723675 +70.0651 0.274151 +72.0444 0.355865 +74.015 6.843091 +75.0228 12.844759 +76.0306 18.55631 +77.0385 14.222908 +78.0337 2.383835 +78.0463 23.572886 +79.0177 0.699724 +79.0416 1.304182 +79.0542 3.581198 +80.013 5.996257 +80.0494 2.971641 +81.0335 4.059084 +81.0572 0.354031 +82.0652 0.194479 +83.0365 0.92653 +87.0229 3.622684 +88.0307 2.957922 +89.0385 77.452024 +90.0339 2.257448 +90.0464 5.6793 +91.0542 16.957671 +92.0256 0.424198 +92.0494 1.252219 +93.0333 0.204785 +93.0573 1.027112 +94.0412 1.399897 +94.0651 0.313153 +95.0491 57.798653 +96.0443 4.549597 +101.0385 3.594729 +102.0464 100 +103.0542 67.934746 +104.0494 14.288375 +104.062 3.074149 +105.0447 33.513742 +105.0572 6.908048 +106.0415 0.27632 +106.065 1.693634 +107.049 2.320882 +113.0385 15.347985 +114.0339 1.418788 +114.0463 3.633759 +115.0542 78.188982 +116.0494 10.380808 +116.0619 2.253232 +117.0572 9.395984 +118.0285 0.421836 +118.0411 1.973337 +118.065 2.344937 +119.0366 0.343399 +119.0492 2.489293 +120.0446 0.849642 +121.0288 0.273607 +121.0523 0.224169 +125.0385 2.265932 +126.0463 14.921926 +127.0542 11.552181 +128.0494 8.322481 +128.062 36.46357 +129.0335 1.310962 +129.0446 7.041163 +129.0573 1.532151 +129.0697 2.416363 +130.0651 58.022241 +131.0491 7.162157 +131.0728 3.926034 +132.0444 0.803503 +132.0568 3.199019 +133.0521 1.492864 +134.06 3.63349 +137.0385 2.884822 +138.0464 2.950828 +139.0541 63.822848 +140.0494 19.53814 +140.0618 4.166036 +141.0572 3.59051 +141.0697 5.523601 +142.0414 0.693683 +142.065 2.709167 +143.0491 1.242429 +143.0729 1.022863 +144.0444 1.143897 +144.0809 0.848521 +145.0647 7.232035 +146.0599 3.318835 +147.0438 0.963085 +148.0389 0.188489 +149.0382 0.639587 +150.0464 14.75854 +151.0542 2.563829 +152.062 40.271277 +153.0572 3.531705 +153.0697 3.814556 +154.065 17.51901 +155.0602 13.588748 +155.0731 1.517441 +156.0447 0.586686 +156.0569 1.270712 +156.0807 0.417537 +157.0523 0.746918 +157.0649 1.13276 +158.0362 0.194326 +158.0599 1.12342 +160.0758 0.23701 +161.0386 0.932985 +162.0464 1.342062 +163.0541 12.648993 +164.0494 5.57782 +164.0616 2.368146 +165.0574 1.263117 +165.0698 9.845366 +166.0651 9.865848 +167.0729 8.27873 +168.057 3.639186 +168.0806 1.76362 +169.0647 16.817888 +170.06 2.589911 +171.0441 0.216751 +176.062 3.828845 +177.0572 2.641864 +177.0693 0.579571 +178.0651 4.389299 +178.0773 0.412654 +179.0487 0.405423 +179.0603 5.518542 +179.0725 0.401561 +180.0807 1.775639 +181.0647 1.134005 +182.0599 2.541743 +183.0443 0.208147 +183.0677 1.320022 +184.0756 0.397395 +185.0596 0.744077 +186.0551 0.282863 +187.0543 0.436365 +188.0493 0.890218 +189.0571 0.27122 +189.0699 0.919038 +190.0649 3.120612 +191.0728 2.224755 +192.0804 0.331509 +193.0523 0.808129 +193.0653 0.777455 +194.0599 0.883383 +195.0684 0.200902 +196.0522 0.447095 +196.0759 0.896275 +201.0573 0.377032 +203.0732 0.195127 +204.081 0.740565 +206.0599 0.232236 +207.0677 0.232176 +214.0648 0.221027 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.1118 +# NumPeaks = 76 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +50.0151 40.122592 +51.023 100 +52.0182 2.401044 +52.0308 0.290852 +53.0022 2.436164 +53.0386 44.305344 +53.9975 0.340789 +54.0339 2.689754 +55.0179 1.359228 +55.0542 1.712979 +56.0495 0.728995 +57.9872 1.874959 +58.995 27.675652 +59.9665 2.413049 +62.0059 1.388011 +62.0151 0.695674 +63.0229 5.130898 +65.0022 2.301995 +65.0386 6.409067 +66.0101 0.770794 +66.0339 0.4246 +67.0417 0.852237 +67.0542 1.021708 +67.9893 0.186352 +68.0131 1.2117 +68.0495 0.690792 +69.0447 1.076326 +70.0651 10.76136 +70.995 1.073119 +72.003 0.190803 +73.0106 1.031012 +74.015 0.267522 +75.0229 2.066767 +75.0263 0.247153 +76.0308 0.27629 +77.0385 58.471358 +78.0338 0.363884 +78.0464 2.118919 +79.029 0.897599 +80.0368 0.322585 +80.0494 2.892396 +81.0335 2.945889 +81.0448 2.256931 +82.0651 0.21595 +85.0106 2.290867 +86.0061 0.226529 +87.0263 7.232238 +89.0386 17.733634 +90.0339 1.346443 +90.0464 0.699603 +91.0542 3.839933 +92.0495 0.255783 +93.0448 0.872942 +94.0414 1.424283 +94.0651 0.731038 +95.0492 93.142961 +96.0443 0.352462 +100.0216 1.366051 +102.0464 1.124595 +103.0543 2.996741 +104.0495 1.219295 +105.0448 50.827664 +106.0401 0.299228 +112.0215 1.341795 +113.0294 0.287266 +114.0372 2.111718 +115.0416 0.729959 +115.0543 1.538737 +116.0495 2.368698 +117.0573 1.135807 +119.0605 0.27295 +128.0494 0.962001 +129.0448 0.251578 +130.065 0.329951 +140.0495 0.258805 +142.0523 0.312213 + +# SampleName = Propyzamide +# InChI = InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +# InChIKey = PHNUZKMIPFFYSO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00666799999748946 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0145 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010001000000001000010000000000100010010100001010000001000000010000100001000011000001110111111000000000000000000000000000 +65.0396 1.444129 +97.0659 2.214463 +129.9945 6.076138 +137.0606 2.000965 +144.9616 6.703592 +145.9894 100 +146.9858 51.820684 +147.9845 1.896963 +171.9859 17.4849 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04422400002113136 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0433 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0386 0.689153 +92.0494 1.896416 +131.0604 5.853587 +143.0604 1.160446 +157.0634 0.176909 +158.0713 1.609399 +169.0635 0.173609 +170.0713 0.438287 +175.0325 56.100385 +202.0433 100 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003020000065134809 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9746 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +305.9882 0.164278 +306.997 0.335821 +384.9747 100 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018803999978445063 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1322 +# NumPeaks = 62 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +53.0386 0.143312 +54.0338 0.176558 +58.995 0.262691 +65.0385 0.457432 +69.0447 0.123749 +70.065 0.1637 +87.0263 0.688417 +89.0385 1.375111 +94.0651 0.124143 +102.0008 0.121003 +103.0541 0.240601 +114.0373 0.667838 +114.0461 0.287651 +115.0542 100 +117.0697 0.240088 +126.0462 0.252958 +127.0542 0.483669 +128.062 1.505405 +129.0698 0.809822 +130.0413 0.368691 +139.0541 0.187376 +140.0496 0.130568 +140.0619 0.155698 +141.0573 0.250161 +141.0698 0.737752 +142.0413 0.510684 +143.0491 45.25226 +144.0565 0.215418 +145.0647 1.151535 +152.062 1.411867 +153.0572 0.543958 +153.0698 1.367557 +154.065 1.946305 +154.0778 0.120677 +155.0497 0.413442 +155.0603 2.2447 +155.0854 0.214566 +157.0647 0.241504 +165.0696 0.251091 +166.0653 0.18604 +167.0731 0.317396 +168.0568 0.261891 +169.0522 0.916032 +169.0644 0.251503 +169.0758 0.206827 +170.06 0.233765 +171.044 24.696848 +181.0647 2.08192 +181.0759 0.387314 +182.06 8.496105 +182.0836 0.918135 +183.0678 0.676473 +183.0916 0.507987 +193.076 0.272202 +195.0917 0.135112 +196.0754 0.109573 +206.0838 0.150052 +207.0554 0.117389 +209.0709 2.855847 +210.0787 0.180666 +221.071 0.603548 +222.0784 0.149368 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036012000066421024 +# MSLevel = MS2 +# IonizedPrecursorMass = 493.1112 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +55.0293 0.222203 +65.0386 0.211104 +67.0291 0.124623 +69.0083 1.808425 +69.0448 0.422882 +71.0603 19.545652 +72.0443 0.372314 +80.0242 0.200621 +81.0321 0.63025 +91.0542 3.741526 +96.0556 100 +104.0494 0.434278 +106.0098 0.249908 +106.0413 0.363072 +106.065 0.110991 +108.0055 0.106264 +109.0646 0.201337 +114.0661 0.985671 +119.049 0.382034 +119.0603 0.244437 +125.0321 0.124287 +126.0161 0.566625 +134.0362 0.469664 +134.0598 0.386956 +138.0773 1.953634 +139.0612 0.464907 +140.0453 0.354189 +149.0596 3.910796 +151.0113 6.567614 +152.0329 0.402257 +152.0466 0.264532 +153.0632 0.934322 +160.0391 0.305179 +166.0356 0.497373 +168.0377 0.325314 +176.0628 5.050744 +181.0592 0.100732 +182.0672 1.345289 +194.0736 0.339326 +213.0217 0.476599 +221.0647 0.114472 +238.0908 2.154218 +239.0748 2.034089 +244.0641 2.609263 +264.0701 57.449592 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036012000066421024 +# MSLevel = MS2 +# IonizedPrecursorMass = 493.1112 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +69.0083 0.178854 +71.0603 2.934601 +72.0444 0.104948 +91.0541 0.424217 +96.0555 15.650236 +114.0661 0.159886 +134.0599 0.143085 +138.0773 0.900579 +140.0454 0.144208 +149.0596 2.698493 +151.0113 1.214434 +153.063 0.192576 +176.0628 0.751305 +182.0672 0.55498 +198.0217 0.212853 +213.0215 0.842655 +238.0908 4.199969 +239.0749 1.486188 +244.064 1.305656 +264.0701 100 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023796000050424482 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1922 +# NumPeaks = 211 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +56.0494 0.150002 +58.0651 8.321614 +70.0651 0.63814 +72.0443 0.944267 +74.0599 0.129984 +82.0649 0.117931 +84.0443 1.145698 +84.0807 8.346643 +86.0599 0.414908 +95.0492 0.159261 +96.0807 0.117175 +98.06 22.827577 +100.0757 0.17324 +108.0442 0.127697 +108.0804 0.113394 +110.06 0.165869 +121.028 0.163465 +123.0438 0.322722 +124.0393 0.647314 +124.0756 0.783899 +125.047 0.160235 +126.0549 10.763069 +136.0756 0.613073 +137.0833 0.442384 +139.0263 0.132584 +142.0499 0.124559 +148.0754 0.198159 +149.0233 0.710103 +150.0549 0.136467 +150.0913 0.815695 +151.039 0.500419 +152.0343 0.493598 +152.0704 0.569891 +154.0498 23.804937 +164.0705 1.671794 +165.018 0.18799 +165.0783 0.969823 +166.0862 2.822374 +167.0339 0.535718 +172.0603 0.657968 +176.0706 0.525905 +177.018 1.661102 +178.0861 1.188593 +180.0653 0.410947 +186.0912 0.152891 +187.0624 1.38539 +188.0702 0.84198 +188.1066 0.290008 +189.0782 2.496397 +190.0865 0.166936 +192.0653 4.780333 +193.0737 0.133067 +194.081 1.211993 +201.0784 0.509707 +202.05 0.379329 +202.0862 1.588779 +203.0336 0.116396 +203.0939 0.913816 +204.102 2.191085 +210.076 1.935319 +213.0781 0.100653 +214.0866 0.324947 +214.1228 0.463807 +215.0576 17.663206 +216.0654 0.557397 +216.1019 1.352163 +217.0733 3.297717 +220.0605 2.819968 +225.0774 0.107479 +226.0862 0.625659 +226.1224 0.907067 +227.0938 1.358956 +228.0649 0.104102 +228.1016 0.122398 +229.073 0.557032 +230.0811 15.994289 +231.0887 0.168112 +232.0967 1.98531 +233.0685 0.637851 +236.1072 0.102971 +237.0783 0.391832 +238.0865 0.340386 +238.1225 0.139068 +239.0937 0.875693 +240.1018 0.32789 +241.1091 0.324069 +242.0815 0.325444 +242.1174 5.716443 +243.0892 0.387176 +243.125 0.13125 +244.0968 0.678 +244.1333 0.553217 +250.0852 0.118018 +251.0941 0.151361 +252.1014 1.020301 +253.0729 0.320993 +253.1098 0.198141 +254.081 0.3423 +254.1172 1.129105 +255.0888 0.978351 +256.097 0.603911 +257.1042 1.738349 +258.1125 0.173732 +263.0938 0.153669 +264.1018 0.313163 +265.0728 0.170707 +265.1098 0.441616 +266.1175 0.338889 +267.0888 3.101923 +268.0596 0.472126 +268.0967 0.498544 +269.0682 0.808884 +269.1045 1.274383 +270.1123 2.805724 +271.0838 0.476482 +272.128 2.744919 +273.0997 0.333159 +278.1175 0.466939 +279.0884 1.084501 +280.0966 0.808373 +280.1334 0.540195 +281.0688 0.708258 +281.1048 1.600627 +282.076 0.462959 +282.1123 3.117604 +283.0838 60.330554 +284.0919 0.671506 +284.128 0.33573 +285.0995 4.171559 +286.1068 0.354006 +288.1229 6.272157 +291.0886 1.162252 +292.0967 0.400224 +293.1041 0.870038 +294.076 0.521362 +294.112 1.315059 +295.0838 2.060394 +296.0923 0.553925 +296.1279 2.81953 +297.0994 2.300583 +298.1073 23.732577 +299.1755 0.884628 +300.1229 15.849272 +304.0964 0.316822 +306.1121 1.557932 +306.1363 0.138825 +307.0836 4.279647 +308.0693 0.123486 +308.0913 0.382117 +308.1283 0.597711 +308.1526 0.178369 +309.0995 6.193854 +310.1065 0.886842 +311.1148 0.196619 +311.1751 0.165206 +312.1228 3.255952 +312.146 0.53287 +313.0942 0.971156 +316.1179 1.538692 +319.0836 1.878281 +320.0554 0.321901 +320.0915 0.806736 +321.0987 0.154048 +321.159 0.135077 +322.0709 1.825474 +322.1074 2.928581 +324.1229 13.152683 +325.0943 5.031775 +327.1703 1.252469 +328.1179 1.668855 +334.1072 1.374587 +334.1305 0.456527 +335.0786 4.049506 +336.0866 0.578394 +336.1465 0.431431 +337.0944 100 +339.1702 4.591287 +340.1178 4.070516 +345.1802 0.749369 +347.0785 0.458376 +347.1009 0.173218 +350.0663 0.368237 +350.1022 6.020993 +351.0733 0.186531 +352.1179 96.166072 +353.0893 21.210063 +355.1651 0.581217 +358.1283 0.78301 +362.1262 0.914719 +363.0735 3.855701 +365.0894 12.695782 +366.0968 0.836297 +367.1652 14.848919 +368.1129 5.862278 +369.1809 1.477246 +370.1286 0.54032 +377.1493 1.366585 +378.0972 1.780956 +380.1126 2.759645 +380.1365 9.556992 +381.0841 3.468669 +393.108 0.390817 +395.16 12.790388 +396.1078 3.886229 +397.1765 0.138466 +405.1443 0.550914 +408.1315 6.632297 +413.1705 1.924375 +414.1178 0.192282 +423.1549 9.03043 +441.1656 26.017708 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0593 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +50.0036 7.361662 +61.0083 6.498947 +63.024 5.108138 +65.0033 7.116833 +65.9986 9.936241 +76.0193 9.654914 +77.0033 11.964639 +89.0033 100 +91.0189 6.37621 +116.0142 17.742342 +118.0298 2.137569 +132.0091 6.853271 +151.9908 79.472164 +167.9851 1.349789 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0593 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +118.0298 0.202171 +132.009 2.187796 +139.9911 0.272273 +140.9989 0.388694 +151.9906 0.731747 +154.0065 100 +167.9857 84.199327 +168.0221 46.652358 +197.0123 21.562005 +211.028 0.351043 +212.0357 3.133131 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018803999978445063 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1322 +# NumPeaks = 67 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +54.0338 0.29828 +55.0178 0.145187 +58.995 0.234643 +63.0228 0.286024 +70.065 0.180066 +87.0263 0.668971 +89.0384 0.361258 +94.0651 0.208086 +102.0008 0.169629 +103.0542 0.121346 +113.0293 0.173152 +114.0372 1.461438 +114.0462 0.151631 +115.0542 67.28249 +117.0698 0.296923 +126.046 0.12334 +127.054 0.306292 +128.0619 1.503486 +129.0698 1.388405 +130.0412 0.734004 +141.0697 0.910713 +142.0412 0.198579 +143.0491 64.486063 +144.0569 0.206564 +145.0647 1.025027 +152.0621 1.040349 +153.0572 0.425378 +153.0698 1.683133 +154.065 1.443388 +154.0778 0.129031 +155.0493 0.355298 +155.0602 1.281686 +155.0854 0.669528 +156.0807 0.181805 +157.0647 0.649872 +165.0698 0.335908 +166.0651 0.13574 +167.0729 0.357766 +168.0568 0.355879 +169.0523 0.756356 +169.0647 0.440043 +169.0758 0.170196 +170.0597 0.298994 +171.0439 100 +181.0647 6.631914 +182.06 14.080817 +182.0835 1.135374 +183.0443 0.244371 +183.0678 2.05117 +183.0915 1.132785 +184.0755 0.180259 +193.0761 0.197312 +195.0917 0.234743 +196.0755 0.179654 +198.0548 0.124522 +199.0755 0.386456 +206.0839 0.132878 +208.0628 0.139283 +209.0709 3.733729 +210.0788 1.243464 +210.0911 0.162227 +211.0864 0.50751 +221.0708 0.384603 +222.079 0.218965 +223.0865 0.167881 +228.0657 0.163747 +249.1023 0.124204 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036012000066421024 +# MSLevel = MS2 +# IonizedPrecursorMass = 493.1112 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +55.0292 1.071546 +56.0133 0.25533 +56.0496 0.2929 +60.0245 0.304544 +65.0386 2.277243 +67.0291 1.353807 +69.0083 5.619112 +69.0447 2.837013 +71.0603 25.633863 +72.0443 0.45628 +78.0463 0.751327 +79.0542 0.285787 +80.0242 1.281919 +81.0321 2.908159 +83.0102 0.119674 +83.0239 0.224113 +91.0541 8.031589 +94.0035 0.231163 +95.0491 0.525867 +96.0555 100 +98.0348 0.573577 +103.0665 0.291299 +104.0494 0.534112 +105.0334 0.802117 +106.0098 0.939924 +106.0412 0.961683 +108.0056 0.861259 +112.0141 0.435266 +114.0661 0.323218 +116.0493 0.242423 +119.049 0.111928 +126.016 0.494079 +133.0208 0.496488 +134.0362 0.302043 +135.0363 0.202073 +139.0615 0.335362 +149.0596 0.412556 +151.0112 2.801383 +152.0331 0.391079 +153.0635 0.226473 +166.0359 0.798261 +168.0377 0.101634 +182.0671 0.360527 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0593 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +50.0036 29.212327 +61.0083 20.776598 +63.0241 5.458336 +65.0032 25.755424 +65.9985 26.069451 +76.0192 7.919734 +77.0033 39.860577 +89.0032 100 +116.014 6.29357 +151.9909 31.265881 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003020000065134809 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9746 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +63.9625 1.082786 +76.9704 1.365294 +171.9601 0.122377 +198.947 0.496909 +199.9549 0.166687 +225.9581 0.245422 +299.0014 0.537927 +301.0316 0.298515 +305.9894 11.684371 +306.9973 50.949506 +334.9781 4.0895 +364.9684 0.928163 +384.9748 100 + +# SampleName = 1-(Methoxymethyl)-1H-benzotriazole +# InChI = InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 +# InChIKey = QEIXBXXKTUNWDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0818 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000100001010110010010000001111100110001000111100101001110111000100000011000101000101001011110111111000000000000000000000000000 +50.0151 2.38965 +51.023 16.879363 +53.0386 30.143971 +55.0178 0.597926 +64.0307 0.836174 +65.0386 9.789226 +66.0464 2.445596 +77.0386 71.982962 +78.0339 5.439599 +78.0464 16.615101 +79.0543 46.52051 +80.0495 1.536829 +81.0336 3.12424 +91.0417 18.14507 +93.0574 3.334453 +94.0413 0.56305 +95.0492 100 +96.0444 1.570369 +104.0495 8.331843 +105.0448 52.64757 +106.0652 23.453958 +111.044 0.336575 +120.0445 14.20682 +132.0557 0.849889 +134.0713 53.591969 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018803999978445063 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1322 +# NumPeaks = 67 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +50.0151 2.513569 +51.0229 2.012782 +53.0022 2.499964 +53.0386 1.776561 +53.9974 0.547797 +57.9872 0.389277 +58.995 1.581959 +61.0072 2.619474 +62.0151 13.527009 +63.0229 70.427837 +64.0306 0.538497 +65.0386 52.205212 +66.0464 0.107901 +67.9892 0.182877 +74.015 6.046576 +75.0229 11.717378 +76.0307 1.508124 +77.0385 2.871557 +78.0464 0.958531 +80.0494 0.540316 +81.0333 0.131337 +86.0151 3.088099 +87.0229 6.682101 +88.0307 6.694029 +89.0385 100 +90.0464 1.814731 +91.0542 0.730572 +92.0256 0.194287 +95.0491 6.449402 +99.0229 1.464236 +100.0306 0.520929 +101.0386 0.539931 +102.0464 1.930933 +103.0541 0.499479 +105.0447 3.58676 +113.0385 8.588582 +114.0464 4.900251 +115.0542 59.3031 +118.0412 0.855491 +119.0491 0.707926 +120.0206 0.780851 +125.0386 0.985969 +126.0464 6.83825 +127.0542 3.192515 +128.062 1.612187 +129.0446 1.591022 +131.0491 0.113923 +132.0569 2.603161 +139.0541 2.749613 +140.0495 2.526571 +143.049 0.161713 +145.0647 1.574598 +150.0464 1.158111 +151.0541 0.325344 +152.0495 0.135561 +152.062 2.32415 +153.0448 0.146088 +153.057 0.567462 +154.0648 0.195835 +155.0603 2.758603 +163.0541 0.283598 +164.0493 0.502412 +166.0652 0.404063 +169.0647 1.087181 +170.0599 0.668523 +179.0602 0.500063 +182.06 0.112864 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034291999952529295 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.0973 +# NumPeaks = 53 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +50.0035 1.820407 +55.0188 4.126668 +56.9805 8.629645 +57.9757 36.632272 +58.0299 8.68745 +58.9961 24.263764 +60.9753 1.790282 +64.0192 5.669293 +65.0146 7.26603 +65.9986 100 +69.9757 1.031022 +70.9836 79.02888 +71.9915 24.845265 +72.9993 77.914284 +74.0071 1.467573 +74.9911 91.626082 +82.0299 79.017967 +83.0139 98.384955 +83.9914 1.83407 +92.0505 1.195877 +94.0297 4.092161 +99.9864 16.534104 +101.0397 10.495346 +102.035 7.774915 +106.0173 1.664544 +107.0251 4.423418 +112.9942 4.081943 +115.0554 4.073971 +116.0508 10.79581 +133.0117 1.894398 +140.0507 15.376696 +141.0346 1.956605 +141.0457 1.960489 +142.0661 6.91376 +143.0616 8.175526 +144.0455 9.425927 +146.0194 1.560737 +158.061 2.244264 +169.0409 8.74316 +171.0566 6.298224 +172.023 12.652977 +173.0308 11.493695 +174.0382 2.023031 +182.0481 4.939306 +182.0611 22.439434 +183.0563 8.554874 +184.0406 18.970445 +184.0638 4.389279 +185.072 4.315556 +199.0514 2.186727 +201.0672 1.524337 +215.0286 1.222779 +225.0672 21.337375 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024279999593090906 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.0381 +# NumPeaks = 194 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +51.0227 0.220129 +55.018 1.906086 +62.99 0.936749 +63.0227 0.26715 +65.0386 5.47733 +66.01 6.557943 +66.0464 4.14528 +67.0178 1.440163 +67.0542 0.974878 +68.997 0.978407 +75.0228 1.02064 +77.0385 0.998986 +79.0178 1.335692 +79.0539 0.270463 +81.0334 1.360761 +89.0384 2.53332 +91.0541 3.060264 +92.0256 1.369619 +93.0334 3.79485 +94.0413 3.098894 +95.0127 0.258548 +95.0491 3.792466 +98.9996 0.589601 +102.0463 0.455118 +103.0541 1.526137 +105.0334 5.116198 +105.0444 0.337917 +107.0491 1.364675 +108.0206 0.441836 +109.0283 1.29118 +110.9997 2.057164 +111.0439 0.978244 +112.0074 1.975326 +113.0152 0.514526 +115.0541 11.908032 +116.0619 1.568721 +117.0697 1.843068 +118.041 0.259428 +119.049 3.36878 +120.0203 1.464515 +121.0282 5.469429 +122.0361 1.073752 +124.0073 1.334016 +125.0152 0.958911 +126.9944 8.905375 +128.0619 15.354659 +129.0697 10.369542 +131.0126 0.559205 +131.049 2.316211 +131.0854 1.053458 +132.0205 1.466512 +133.0283 6.081605 +137.0152 0.337355 +138.023 0.266186 +138.031 0.359967 +138.9943 13.451705 +139.0055 2.538162 +139.054 2.149527 +140.0021 7.255273 +141.01 5.056154 +141.0697 9.411771 +142.0776 6.486312 +143.0491 2.930613 +143.0855 6.086564 +144.0568 2.297464 +145.0647 2.549644 +146.0359 0.509671 +147.0439 4.73574 +149.0232 8.822213 +150.023 1.945444 +151.0388 6.72597 +152.0022 1.216998 +152.0618 5.658846 +153.01 1.045696 +153.0697 8.551443 +154.0776 0.881857 +154.9891 1.158988 +155.049 1.336856 +155.06 1.889799 +156.0567 1.098013 +157.0647 24.942733 +158.036 1.415457 +158.0724 1.4617 +159.0439 0.511228 +159.0802 0.466692 +163.0308 1.378115 +164.0021 1.22257 +165.0101 6.17337 +165.0543 2.285621 +166.0179 1.397843 +166.0258 1.023171 +166.9892 23.220872 +167.0336 2.808775 +167.9969 5.342255 +168.0567 1.5991 +169.0048 5.116625 +169.0647 5.912111 +170.0363 0.53862 +170.0724 3.336008 +171.0439 3.965149 +171.0803 11.34264 +172.0515 0.958336 +173.0594 2.585887 +174.031 1.398585 +175.0306 1.755241 +175.0382 0.38732 +177.0101 0.486536 +177.0464 0.475671 +178.0178 32.571036 +178.9891 0.590023 +179.0257 5.192569 +181.0646 10.805269 +182.0726 1.304353 +182.9841 1.035681 +183.0443 0.331782 +183.0802 0.293611 +184.0518 2.582941 +184.9999 27.377664 +185.0596 21.145347 +186.008 0.949185 +186.0311 0.446552 +186.0673 0.54664 +187.031 0.5124 +187.0391 0.979943 +187.0757 0.586031 +188.0465 1.481403 +191.0257 7.525799 +191.034 0.875833 +191.9972 0.531225 +192.0335 6.428033 +195.0443 1.122302 +195.0804 1.189224 +196.0517 1.174864 +197.0595 12.53942 +198.0674 4.46114 +199.0388 5.547035 +199.0752 10.342452 +200.0468 0.334696 +201.0543 1.121218 +202.0623 20.622958 +203.0254 1.055445 +204.0244 0.353687 +204.042 1.116028 +205.005 1.903054 +205.0416 4.813786 +206.0128 5.285641 +206.0496 0.373556 +207.0207 2.341235 +209.0597 5.088639 +210.007 0.460132 +211.075 2.098651 +212.0831 2.126038 +213.0545 19.404789 +214.0624 13.790074 +215.0257 5.900671 +215.0702 4.764894 +216.0338 0.850228 +217.0413 0.958027 +219.0206 6.965535 +220.0285 11.854705 +223.0751 1.543007 +224.0471 0.326056 +225.0544 24.504571 +226.0623 2.624417 +227.0339 2.18332 +227.0701 28.964973 +230.0571 0.267941 +231.0208 2.189345 +232.0271 3.983469 +232.038 1.375081 +233.0363 11.17593 +234.0441 1.513439 +239.0703 1.043951 +240.0778 4.293087 +241.0493 44.656184 +241.0855 11.49342 +242.0572 12.514711 +242.0935 7.347482 +243.0214 2.327804 +243.0651 13.649985 +245.0264 1.62383 +246.0343 4.423172 +246.0522 4.260733 +259.0158 1.613534 +260.0234 5.981719 +261.0316 5.907737 +262.039 100 +271.0055 3.407134 +273.0222 0.444434 +274.9999 0.314473 +277.0261 1.277767 +287.0376 0.318227 +289.0163 7.165195 +290.0241 0.674814 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 +# InChIKey = BLJRIMJGRPQVNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012372000014693185 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.1642 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +56.0494 1.924495 +57.0699 4.206789 +74.06 49.083667 +113.0709 0.122912 +130.1226 2.455501 +144.0224 0.175488 +158.0924 0.438378 +188.0488 11.577806 +200.0488 0.128028 +232.0752 0.15573 +243.0911 2.938828 +244.0751 29.228612 +261.1015 100 +317.1643 37.04239 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034291999952529295 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.0973 +# NumPeaks = 17 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +50.0035 4.36959 +55.0189 3.350412 +56.9805 12.655258 +57.9757 19.123647 +58.9962 6.713147 +60.9753 3.908671 +64.0067 3.808042 +64.0193 4.709609 +65.0146 10.841661 +65.9986 100 +70.9836 29.232517 +71.9914 1.653152 +72.9993 8.373114 +74.9911 4.557237 +82.0299 5.50056 +83.014 6.480892 +101.0398 2.638114 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034291999952529295 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.0973 +# NumPeaks = 74 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +56.9805 0.397738 +57.9757 6.016261 +58.0298 2.648185 +58.9961 12.533802 +59.9913 0.722306 +65.9986 3.521929 +70.9836 10.195437 +71.9915 52.234202 +72.9992 3.141826 +74.007 0.881533 +74.9911 100 +82.0298 29.156147 +83.0139 37.911604 +83.9913 0.450459 +85.0118 1.817005 +94.03 2.57593 +96.0092 0.937374 +96.0455 3.125772 +97.9708 0.946146 +99.9862 5.239377 +110.9911 0.955795 +111.9865 0.672721 +112.9941 4.266493 +113.0068 2.54297 +114.0019 11.03335 +116.0506 0.494895 +117.0348 0.647523 +122.0249 6.830328 +142.0664 0.740874 +143.0616 8.309974 +144.0456 6.15482 +147.0277 0.819659 +148.028 3.84775 +156.0126 13.75161 +157.0771 0.941531 +158.0612 7.472726 +161.0181 2.000472 +169.0409 0.743831 +170.0614 1.571943 +171.0566 11.589795 +172.0227 0.417472 +173.0305 43.146966 +174.0383 60.985927 +177.038 2.206535 +182.0157 10.856239 +183.0562 4.12632 +184.0643 3.724871 +185.072 49.114146 +186.0564 1.928595 +188.054 0.482041 +190.0332 2.934257 +197.0724 0.869309 +198.0561 0.43504 +199.0514 6.028549 +199.0638 1.791272 +200.0593 31.07314 +201.0254 0.85419 +201.067 10.489833 +208.0645 2.088562 +211.0518 2.13222 +213.067 3.685786 +215.0286 2.635416 +216.0365 33.315268 +216.0488 5.414129 +217.0441 50.120347 +225.0671 56.375572 +226.075 7.912003 +227.0827 4.349467 +240.055 0.400268 +241.0443 11.032669 +257.0396 2.078198 +258.0472 5.127677 +258.0647 0.856292 +259.0547 45.039018 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +68.0494 0.133733 +69.0334 3.688627 +96.0808 1.042384 +108.0807 0.103147 +134.06 1.235317 +134.0965 0.26384 +136.1122 2.253049 +162.0914 0.937778 +176.1069 0.15433 +204.1384 100 + +# SampleName = Pyridate +# InChI = InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +# InChIKey = JTZCTMAVMHRNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047343999938220804 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.1242 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010010000000000000001000001100000110110000100111000111110101101111111000010011000111101001011111101111111000000000000000000000000000 +51.0229 0.154433 +53.0022 0.501191 +53.0386 1.343132 +53.9975 0.136186 +55.0543 1.149144 +57.0699 14.331289 +61.9792 0.795525 +68.0131 11.337033 +69.0699 3.818523 +71.0855 6.297695 +77.0385 2.403045 +81.0335 0.16196 +95.0492 5.022377 +103.9898 3.779057 +104.0495 35.728466 +105.0448 3.340992 +115.0543 0.386547 +116.0496 0.404118 +116.0621 0.148206 +118.0651 0.213072 +126.0464 1.51532 +138.0105 0.645257 +140.0262 0.457867 +143.0605 0.709324 +144.0444 0.222081 +144.0681 0.215996 +161.0153 1.722517 +171.0553 0.690353 +179.0372 5.036466 +205.0168 0.254232 +207.0321 100 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018803999978445063 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1322 +# NumPeaks = 39 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +55.0178 0.264932 +87.0263 0.30956 +100.0393 0.127057 +102.0007 0.127674 +114.0371 0.544026 +115.0541 1.296054 +128.0529 0.272412 +128.0618 0.16147 +129.0699 0.296417 +141.0697 0.252194 +143.0491 1.588804 +143.0855 0.739856 +145.0649 0.274181 +155.0854 0.181451 +156.0811 0.166902 +157.0648 1.643597 +160.0426 0.514322 +169.0649 1.830534 +171.044 100 +181.0647 21.311793 +182.06 5.333459 +183.0443 0.202519 +183.0678 1.346604 +183.0799 0.251 +183.0914 0.18803 +184.0757 0.485041 +199.0753 51.583341 +209.0704 0.193233 +210.0787 2.22057 +210.0911 0.692559 +211.0866 1.519504 +211.099 0.618303 +227.0576 1.597033 +228.0655 2.832425 +238.0859 0.220777 +239.1179 2.26642 +255.0761 0.103952 +256.0968 5.279692 +283.1079 0.131898 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04897999991726465 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9891 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +289.0306 0.159938 +306.9958 1.801396 +308.0032 0.895239 +322.9906 0.301115 +324.0003 0.109744 +336.9921 0.12909 +340.9833 0.163879 +366.9833 0.666753 +386.989 100 +404.9996 1.988906 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024203999998917425 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.1776 +# NumPeaks = 176 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +65.9985 0.690205 +84.009 2.943267 +84.0455 0.180045 +86.0247 0.411662 +93.0345 0.154535 +96.0091 0.232671 +96.9931 0.230062 +99.0086 0.373699 +107.0502 0.160478 +109.0293 0.410775 +119.0138 0.152432 +121.0294 0.350579 +123.045 0.158562 +124.0037 0.308758 +125.0719 4.486167 +126.0197 0.73325 +126.0559 3.783779 +134.0247 0.247066 +135.0087 1.030829 +136.0403 0.941802 +137.0242 0.738688 +138.0322 0.259407 +139.0148 1.229653 +142.0144 0.834962 +142.9985 0.795175 +150.0925 0.397785 +152.0352 0.564111 +154.0383 1.138838 +160.0406 0.273405 +162.0196 3.218407 +163.0036 4.027881 +163.0273 0.204554 +164.0115 0.249374 +164.0717 0.157482 +166.0874 0.305061 +169.0254 1.570359 +169.0618 2.030951 +172.0398 0.164616 +180.0301 5.903145 +181.0142 0.394897 +181.038 0.720542 +186.0926 0.32182 +187.0638 0.447586 +188.0352 1.057623 +188.0715 0.544825 +191.0827 0.160334 +192.0667 0.259973 +202.0873 2.121635 +203.0586 0.442851 +207.0773 0.243084 +209.093 0.929303 +215.0589 0.507933 +216.1028 1.061756 +226.087 0.158863 +226.1234 0.365261 +227.0949 0.263225 +230.0821 1.490068 +237.0795 0.319073 +238.0515 0.270919 +238.0866 0.146922 +239.0949 1.223965 +240.1027 0.32072 +242.1184 1.259319 +243.0902 0.301397 +244.0977 0.311898 +246.0769 0.312321 +252.067 0.324298 +252.1027 0.884975 +253.0743 4.866225 +254.0824 0.166981 +254.1184 2.222119 +255.09 0.178513 +256.0977 0.145566 +256.1576 0.323391 +258.0772 0.476089 +258.1132 1.761819 +263.0947 0.509963 +264.102 0.287923 +265.074 0.723669 +265.1107 0.477631 +266.0816 0.306934 +266.1188 0.315598 +267.0898 1.842091 +268.0608 0.321397 +268.0978 5.511515 +269.069 0.409724 +269.1054 0.234361 +270.0771 0.712906 +270.1133 2.463304 +271.0849 4.501095 +271.1815 0.577065 +272.1292 0.221404 +276.0673 0.295716 +278.0462 0.27202 +278.0816 0.184751 +278.1184 2.138747 +279.0891 0.388958 +280.0977 2.322047 +281.1056 0.724805 +282.0778 0.397956 +282.1134 4.931605 +283.0848 0.790086 +284.0926 1.406892 +284.1282 0.366983 +284.1532 0.170923 +285.1006 0.810519 +286.1084 100 +289.0744 0.210975 +290.082 0.30202 +291.09 1.305599 +292.0608 0.396597 +292.0976 0.178634 +293.0694 0.615041 +294.1135 1.210508 +296.1291 0.758384 +298.1082 6.217011 +299.116 1.513742 +299.1759 0.366116 +300.1239 0.850024 +304.0976 0.489432 +306.0769 1.103628 +306.1135 2.833644 +307.0849 3.789624 +307.1214 0.224017 +308.0927 2.600429 +309.0642 0.182049 +309.1007 0.777703 +310.0722 0.187098 +310.1084 0.394747 +310.1315 0.155566 +311.0799 0.416443 +312.1475 0.896907 +313.1193 0.255346 +315.1716 0.232684 +317.0693 0.282196 +320.0564 0.573263 +320.0925 0.502988 +321.1016 0.399439 +321.1241 0.241964 +322.1083 4.842938 +323.1759 0.291306 +324.0876 0.492353 +324.1244 0.642268 +325.156 0.3807 +326.1034 1.27314 +327.1713 0.747542 +328.1426 0.756733 +332.0936 0.322049 +333.0647 0.206421 +334.072 1.303228 +335.0798 2.663268 +335.1396 0.258778 +336.088 0.408034 +336.1482 0.579969 +337.1191 0.203775 +338.1035 0.280867 +339.171 1.031569 +340.1183 0.394066 +341.1869 0.242802 +343.1663 1.365759 +348.0877 0.838986 +350.1033 2.858562 +351.1351 0.227177 +351.1708 0.600385 +352.0835 0.296735 +353.1502 0.244243 +355.1301 0.156388 +365.113 0.136198 +366.0986 0.363585 +367.166 1.614348 +368.1144 0.273752 +371.161 15.841119 +376.0817 0.219931 +379.0701 0.20257 +394.0932 0.875067 +395.1611 0.733796 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023796000050424482 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1922 +# NumPeaks = 325 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +50.0151 0.609847 +51.0227 0.758334 +52.0181 1.44745 +53.0022 2.637118 +53.0385 1.864835 +54.0339 1.048909 +55.0178 2.737791 +55.0416 1.264386 +55.0542 0.204185 +56.0494 1.386304 +58.0651 8.496682 +63.0227 0.946575 +65.0385 5.250094 +66.0338 0.765786 +66.0463 0.610719 +67.0178 0.507776 +67.0416 0.644955 +67.0542 0.837207 +68.0128 0.125941 +68.0494 2.141694 +68.997 4.022539 +69.0334 0.635467 +70.065 3.80492 +71.0127 0.202701 +72.0443 1.189386 +75.0226 0.12648 +76.0306 0.602298 +77.0021 0.228878 +77.0383 1.356583 +78.0463 4.73049 +79.0178 0.782875 +79.0415 0.165224 +79.0542 1.696385 +80.013 12.200337 +80.0494 1.257021 +81.0334 0.603734 +81.0572 0.519827 +82.0286 0.18067 +82.0651 1.20235 +83.0129 0.159039 +83.0365 0.596403 +84.0444 0.190111 +84.0808 1.826455 +89.0385 4.505106 +90.0338 0.156995 +90.0464 0.885081 +91.0178 0.506156 +91.0542 5.635616 +92.0494 0.74329 +93.0335 0.538658 +93.0572 0.9754 +94.0412 0.208804 +94.0651 1.242047 +95.0128 1.092766 +95.0491 3.885658 +96.0443 0.802388 +96.0807 0.234219 +98.06 4.171254 +101.0386 0.535591 +102.0463 28.160378 +103.0541 11.798388 +104.0494 3.597836 +104.0619 7.395723 +105.0336 0.985397 +105.0445 1.740527 +105.0572 5.673747 +105.0698 1.006944 +106.0651 1.986132 +107.0126 0.165603 +107.049 1.919486 +107.0728 0.389732 +108.0441 0.38504 +108.0806 1.113751 +110.06 0.638451 +111.044 0.223988 +113.0384 0.257452 +114.0463 0.430762 +115.0542 15.609935 +116.0494 4.701669 +116.0619 1.532646 +117.0572 4.872038 +117.0697 0.95486 +118.0285 0.210734 +118.0412 0.643337 +118.065 3.527371 +119.0128 0.119004 +119.0491 0.710612 +120.0443 0.796473 +120.0807 0.972451 +121.0283 0.865186 +121.0522 0.13637 +122.06 0.24022 +123.0435 0.128103 +124.0389 0.112887 +126.0462 0.455887 +127.0541 1.259504 +128.0493 2.404639 +128.062 8.138909 +129.0333 0.567363 +129.0572 0.690321 +129.0698 7.003788 +130.0651 100 +131.0491 6.469773 +131.0729 80.782141 +132.0442 1.628426 +132.0569 3.17579 +132.0806 1.293427 +133.0521 2.951681 +133.0648 0.81058 +134.0599 5.834871 +135.044 0.235087 +135.0677 0.729979 +136.0756 1.592896 +139.0541 13.266297 +140.0493 2.80205 +140.0619 2.113714 +141.0578 0.905855 +141.0697 11.269389 +142.065 3.010473 +143.0489 0.983723 +143.0729 1.807797 +143.0853 0.141772 +144.0445 1.15252 +144.0569 2.575883 +144.0806 3.31561 +145.0277 0.146418 +145.0521 0.534971 +145.0646 2.925065 +145.0887 0.457366 +146.0599 5.520107 +147.044 2.956841 +147.0678 0.148089 +148.0389 0.146773 +148.0756 1.750734 +150.0463 0.554137 +150.0548 0.270916 +150.0914 0.149932 +151.0541 1.275001 +152.062 13.72644 +153.0572 1.038976 +153.0697 10.70883 +154.0651 6.147185 +154.0776 0.46731 +155.0492 2.57676 +155.0602 3.606893 +155.0728 2.411677 +155.0854 0.906439 +156.0442 0.613731 +156.057 0.765245 +156.0807 5.413789 +157.0523 0.931137 +157.0647 7.128287 +157.0883 0.407135 +158.0364 0.547598 +158.0599 10.372444 +159.0441 0.720529 +159.0678 6.024647 +160.0392 1.616279 +160.0517 1.828358 +160.0756 4.591058 +161.0596 0.452141 +163.0539 1.728438 +164.0493 0.209189 +164.062 0.775283 +164.0701 0.186268 +165.0698 11.939426 +166.065 8.390288 +166.0773 0.583082 +167.0491 2.826137 +167.0729 9.691429 +167.0851 0.662292 +168.0568 3.714338 +168.0806 7.090756 +169.0523 0.898347 +169.0646 8.943744 +170.0599 5.560567 +170.0725 0.410139 +170.0962 1.131944 +171.0438 1.377775 +171.0677 0.659868 +171.0802 0.55133 +172.0392 4.010421 +172.0756 2.417111 +173.047 0.794691 +173.0596 0.143499 +173.0835 0.937824 +174.0549 8.557938 +175.0396 0.177845 +175.0625 0.42492 +176.0619 2.243438 +177.0576 1.105162 +177.0698 0.95851 +178.0651 2.869485 +178.0773 1.715451 +179.049 0.485996 +179.0604 1.484508 +179.0728 1.749619 +179.0855 0.57883 +180.0568 0.632865 +180.0806 7.68059 +181.0517 0.456791 +181.0646 6.855811 +181.0882 2.185786 +182.06 3.114285 +182.0726 0.707803 +182.0963 3.551342 +183.0439 0.561489 +183.0678 6.477916 +184.052 2.088506 +184.0756 16.072016 +185.047 0.7178 +185.0595 3.293332 +185.0832 0.55384 +186.0548 5.272642 +186.091 0.739501 +187.0626 11.78437 +188.0704 1.545621 +189.0697 1.437099 +189.0782 0.573122 +190.0649 2.80734 +191.0729 3.09602 +192.0569 0.710997 +192.0807 2.479365 +193.0521 0.547852 +193.0648 1.394494 +193.0881 0.934098 +194.06 3.881862 +194.0726 0.548559 +194.0964 1.702795 +195.0437 0.465537 +195.0549 0.239062 +195.0677 3.0707 +195.0804 0.534249 +196.0517 0.549478 +196.0756 10.416685 +197.0595 3.529693 +197.0833 1.667419 +198.055 1.79772 +198.0673 0.515614 +198.0912 4.689946 +199.0626 1.402413 +200.0341 3.164691 +200.0702 1.712247 +201.0416 0.159861 +201.0566 0.193061 +201.0782 0.763059 +202.0498 2.096241 +202.0649 0.257237 +202.0863 0.166518 +203.0584 0.173457 +203.0728 0.497943 +204.0559 0.261707 +204.0809 1.704866 +205.0647 1.372107 +205.0886 0.256196 +206.06 1.541 +206.0961 0.463385 +207.0439 0.203157 +207.0677 2.00391 +207.0808 0.114135 +208.0515 0.387819 +208.0757 4.334112 +209.0595 1.650854 +209.0831 1.597468 +210.0548 1.585817 +210.0672 0.243265 +210.0913 4.597753 +211.0627 2.910532 +211.0987 0.208675 +212.0705 16.236805 +213.0546 0.766902 +213.0784 1.760482 +214.05 0.162327 +214.065 0.173476 +214.0862 0.60291 +215.0575 0.492607 +216.0807 0.196469 +218.0451 0.829531 +218.0595 0.418517 +218.0962 0.270783 +219.0675 1.052528 +220.0755 3.227087 +221.0596 1.213103 +221.0833 0.41779 +222.055 0.815596 +222.0914 0.833957 +223.0625 0.789886 +223.0989 0.139049 +224.0705 5.246534 +225.0537 0.142555 +225.0782 1.214872 +226.0498 0.249732 +226.086 3.479361 +227.0576 0.564914 +227.0701 0.126939 +227.0941 0.124309 +228.0652 0.216567 +232.0756 0.544133 +233.0835 0.190622 +234.0542 0.125316 +234.0911 0.697746 +235.0625 1.00452 +236.0703 2.747208 +237.0544 0.466287 +237.0785 0.487758 +238.0862 1.275689 +239.0576 0.460349 +239.0933 0.254337 +240.0652 3.437792 +241.0496 0.200226 +241.0735 0.133789 +242.0815 0.538108 +248.0705 0.677768 +249.0544 0.145205 +249.0779 0.234788 +250.049 0.15164 +250.086 0.42433 +251.0575 0.1859 +252.0651 0.744998 +254.0811 0.160069 +260.0703 0.19603 +264.065 0.588923 +265.0741 0.127163 +268.0603 6.163256 +276.0652 0.191623 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023796000050424482 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1922 +# NumPeaks = 368 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +51.0228 0.116395 +53.0021 0.662406 +53.0385 0.53248 +55.0178 1.18534 +55.0416 0.178032 +55.0542 0.168309 +56.0494 1.903763 +58.0651 13.300854 +65.0385 1.077425 +67.0541 0.643192 +68.0494 1.270054 +68.997 1.286214 +69.0334 0.710115 +70.065 6.179791 +71.0126 0.252346 +72.0443 2.131471 +74.0599 0.205128 +78.046 0.123239 +79.0541 0.674324 +80.0129 0.232757 +80.0493 0.539245 +81.0334 0.539764 +81.0572 0.152361 +81.0699 0.148486 +82.065 1.140498 +83.0127 0.200872 +84.0443 2.264969 +84.0807 8.400093 +86.0599 0.896132 +91.0541 0.534802 +93.0334 0.686728 +93.0572 0.182907 +94.065 0.746262 +95.0126 1.897866 +95.049 0.842293 +96.0442 0.265821 +96.0807 0.879636 +98.06 39.013336 +102.0464 0.264786 +102.0548 0.156701 +103.0542 0.235488 +105.0334 0.166518 +105.0447 0.141137 +105.0571 0.150459 +105.07 0.122851 +106.0651 0.531448 +107.0126 0.146331 +107.0491 0.798453 +107.0728 0.229491 +108.0442 0.749465 +108.0806 2.807834 +110.06 0.637809 +111.0439 0.139081 +112.0757 0.163798 +115.0541 0.228026 +117.0572 0.208855 +118.065 0.560943 +119.0126 0.556217 +119.0493 0.121404 +120.0806 0.899448 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+160.0522 0.189454 +160.0755 3.481591 +161.0597 0.76091 +162.0549 0.216989 +163.0625 0.742413 +164.0703 2.546746 +165.0181 1.599777 +165.0699 0.866026 +165.0784 1.225227 +166.0496 0.195608 +166.0862 1.280945 +167.0337 1.952145 +167.0725 0.149918 +167.0854 0.163245 +168.0571 0.552456 +169.0645 0.845285 +170.0448 0.498771 +170.0599 0.861422 +170.0724 0.181562 +170.0964 0.236594 +171.0437 0.181499 +172.0392 0.901845 +172.0756 1.03951 +173.0596 0.177526 +173.0834 2.38357 +174.0548 8.72523 +174.0911 2.012764 +175.0388 0.490224 +175.0627 0.625567 +176.0702 1.062852 +177.0181 1.788541 +177.0706 0.164707 +177.0784 0.279309 +178.086 1.250271 +179.0855 0.13876 +180.0805 0.59914 +181.0647 2.283965 +181.0884 0.22441 +182.0729 0.42755 +182.0963 0.959886 +183.0677 0.551984 +183.0804 0.253795 +183.1036 0.24302 +184.052 0.146979 +184.0754 2.675177 +185.0594 0.241121 +185.0833 0.154628 +186.0544 1.213193 +186.0912 1.146289 +187.0626 79.835201 +188.0704 15.861981 +189.0782 11.002429 +190.0857 0.470173 +192.0571 0.124527 +192.0653 0.581884 +192.0808 0.243148 +193.0649 0.238825 +194.0604 0.126951 +194.0723 0.439731 +194.0961 0.787236 +195.0807 0.281678 +195.1039 0.207393 +196.052 0.141272 +196.0754 1.894124 +196.1121 0.160593 +197.0598 1.691706 +197.0833 0.826643 +198.0551 0.452757 +198.0674 0.684591 +198.0911 2.899366 +199.0624 0.454978 +199.075 0.451795 +199.099 2.230538 +200.0339 0.913954 +200.0706 2.212738 +200.107 0.488217 +201.0416 0.654393 +201.0782 10.818579 +202.0497 14.816227 +202.086 3.868847 +203.034 0.788249 +203.0571 0.925453 +203.0939 1.720055 +204.102 0.543583 +205.0648 0.5938 +205.088 0.147637 +207.0441 0.507394 +207.0795 0.147356 +207.1041 0.487266 +208.0521 0.146386 +208.0758 1.409757 +208.1113 0.237928 +209.0595 1.465318 +209.0836 2.682532 +210.0547 0.270193 +210.0671 0.540112 +210.0911 4.218618 +211.0629 0.500957 +211.0755 0.506814 +211.0991 3.421098 +212.0704 13.582919 +212.1068 0.680229 +213.0783 3.455115 +214.05 0.685248 +214.0861 1.985455 +214.1223 0.817063 +215.0575 100 +216.0655 2.550636 +216.102 1.47633 +217.0732 8.472572 +220.0755 1.114738 +221.0596 0.950381 +221.083 0.678205 +222.0555 0.164725 +222.0677 0.23188 +222.0911 2.361042 +223.0632 0.161743 +223.0752 0.601926 +223.0987 2.125177 +224.0704 8.401262 +224.1066 1.845687 +225.0547 0.921351 +225.0782 3.873658 +225.1146 0.635275 +226.0861 16.125708 +226.1225 1.483061 +227.0939 21.386965 +228.065 2.006788 +228.1018 1.878557 +229.0737 0.903943 +229.1095 2.302217 +230.081 4.431291 +232.0755 0.195075 +233.0682 5.198419 +233.0833 0.457955 +234.0674 0.20421 +234.0915 1.289499 +235.0755 0.543173 +235.0983 0.905063 +236.0704 6.423222 +236.1065 0.997575 +237.0548 0.197057 +237.0782 3.73211 +237.1147 0.256549 +238.086 13.529362 +239.0939 13.436448 +240.0653 6.772193 +240.1015 2.334188 +241.0733 2.466854 +241.1093 2.398047 +242.081 5.58045 +242.1171 1.351972 +243.089 1.851424 +244.0747 0.126624 +246.0911 0.448692 +247.099 0.263904 +248.0704 3.415889 +248.1066 0.504499 +249.0548 0.528643 +249.0783 1.13557 +250.0494 0.457988 +250.086 4.415966 +250.122 0.37661 +251.0938 5.942963 +252.0653 8.358469 +252.1015 3.051642 +253.0505 0.178705 +253.0732 2.804472 +253.1094 1.824232 +254.0572 0.910278 +254.081 4.543867 +254.117 1.076439 +255.0887 6.020364 +256.0599 0.248493 +256.0967 1.473908 +257.1044 4.547221 +260.0699 0.266443 +261.0784 0.754271 +262.086 2.809392 +263.0936 2.359765 +264.0652 8.073124 +264.1015 1.754271 +265.0732 2.346793 +265.1095 0.754292 +266.0809 7.212389 +267.0887 11.454702 +268.0602 63.228346 +269.0681 4.270501 +269.1041 1.848295 +270.0758 3.034949 +270.1121 4.211583 +271.0826 0.129845 +272.1277 3.353943 +273.0992 0.859042 +274.0863 0.46623 +276.0654 4.269555 +276.1019 0.50334 +277.0491 0.211551 +277.0729 1.003624 +277.0974 0.158062 +278.081 3.613516 +278.1174 0.18968 +279.0887 5.67783 +280.0605 1.222361 +280.0967 3.499548 +281.0683 0.503131 +281.1044 4.708593 +282.0759 1.912736 +282.1123 0.68302 +283.0837 96.4405 +285.0993 2.427927 +286.071 0.587089 +288.0651 0.219983 +289.0734 0.6228 +290.0807 1.288412 +291.0889 2.208999 +292.0601 3.793474 +292.0959 1.540132 +293.0682 1.05713 +293.1045 0.567237 +293.1283 0.192925 +294.0757 10.138068 +294.1116 0.53064 +295.084 1.267311 +296.0909 0.871832 +296.1284 0.19383 +297.0995 1.373625 +298.1073 1.069529 +304.0599 1.899629 +305.0682 0.479758 +306.0754 1.630514 +307.0835 2.431568 +308.0916 1.034231 +309.0994 3.920166 +310.0711 0.577859 +318.0756 0.843099 +319.084 0.585032 +319.1074 0.65403 +320.0549 1.128155 +320.0915 0.79799 +321.0629 0.717087 +321.1226 0.183789 +322.0708 11.166625 +324.1223 0.156321 +325.0942 0.741216 +329.0918 0.172533 +332.055 1.812466 +334.0711 0.197951 +335.0785 0.229919 +336.0866 0.800082 +337.0942 5.650716 +347.103 0.169926 +348.0504 0.583063 +350.0664 1.111829 +353.0888 0.562269 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003020000065134809 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9746 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +50.0036 20.293474 +62.0037 2.437713 +63.9625 92.809307 +65.0145 8.976571 +65.9985 6.144907 +71.0053 6.960111 +74.0038 100 +82.0411 24.416096 +86.0037 14.530291 +88.0067 10.108106 +88.0193 8.802023 +89.0145 12.651263 +89.9985 7.40081 +90.0099 2.553521 +98.0037 10.516024 +100.0067 2.572703 +101.0144 7.532308 +112.0067 25.833337 +113.0146 8.878419 +114.01 6.466108 +115.0304 2.413118 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023796000050424482 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1922 +# NumPeaks = 252 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +50.015 2.177918 +51.0228 1.42208 +52.0181 3.962075 +52.0306 0.465624 +53.0022 3.827887 +53.0385 5.087081 +54.0338 1.198798 +55.0178 3.463514 +55.0416 2.086306 +56.0494 0.786168 +58.0651 5.652007 +62.015 0.453979 +63.0228 4.893676 +64.0307 0.162556 +65.0385 8.981196 +66.0338 0.887833 +66.0463 0.913173 +67.0178 0.220382 +67.0416 1.127705 +67.0542 0.597627 +68.0131 0.165894 +68.0494 2.118967 +68.997 5.315574 +70.0651 1.425241 +71.0127 0.169045 +72.0443 0.284824 +74.015 0.655497 +75.0228 2.245191 +76.0306 4.102246 +77.0021 0.608605 +77.0384 4.729571 +78.0338 0.979362 +78.0463 12.000123 +79.0177 0.637834 +79.0416 0.582136 +79.0541 2.545371 +80.013 9.264957 +80.0494 1.762477 +81.0335 1.180419 +81.0571 0.252513 +82.065 0.81953 +83.0365 0.659142 +84.0443 0.172449 +84.0807 0.479926 +87.0228 0.610632 +88.0307 0.596901 +89.0385 24.997834 +90.0338 0.685298 +90.0464 2.645776 +91.0542 11.600487 +92.0257 0.243426 +92.0494 1.516659 +93.0335 0.188867 +93.0572 0.78491 +94.0412 0.701458 +94.065 0.850488 +95.0491 15.377344 +96.0443 1.98724 +98.0599 0.913955 +101.0384 1.031098 +102.0463 70.139199 +103.0541 40.297905 +104.0494 8.620722 +104.0619 7.096016 +105.0334 1.274332 +105.0447 8.557078 +105.0572 8.344391 +105.0697 0.965495 +106.0413 0.205388 +106.065 1.672762 +107.0491 2.267372 +108.0442 0.162692 +108.0806 0.187208 +110.0598 0.244862 +113.0385 2.994656 +114.0338 0.15116 +114.0463 1.453909 +115.0542 45.734502 +116.0494 10.637092 +116.0619 2.740259 +117.0572 7.966513 +117.0697 1.197272 +118.0286 0.779704 +118.0411 1.143582 +118.065 2.905488 +119.0366 0.118573 +119.049 1.299692 +120.0443 0.958074 +120.0807 0.21769 +121.0285 0.252513 +121.052 0.233646 +122.0599 0.183801 +125.0385 0.598842 +126.0463 3.501084 +127.0541 5.647474 +128.0494 5.6761 +128.0619 23.522809 +129.0333 0.885418 +129.0445 1.758171 +129.0571 1.600983 +129.0697 6.272909 +130.0651 100 +131.0491 9.060079 +131.0728 23.395846 +132.0442 1.101026 +132.0569 2.498932 +132.0806 0.663831 +133.0521 2.417416 +133.0646 0.207191 +134.0599 4.844393 +136.0756 0.463716 +137.0384 0.286803 +138.0462 1.265906 +139.0541 36.873261 +140.0493 10.974283 +140.0618 3.343011 +141.0573 3.03872 +141.0697 10.42168 +142.0413 0.523814 +142.065 3.19249 +143.049 1.117547 +143.0728 1.599947 +144.0443 1.482652 +144.0564 1.99137 +144.0806 1.68992 +145.0525 0.463615 +145.0647 5.302045 +146.0599 4.05713 +147.0439 2.450471 +147.068 0.130105 +148.0393 0.179916 +148.0753 0.273592 +149.0383 0.283449 +150.0462 3.760969 +151.0541 2.093744 +152.0619 30.991893 +153.0573 3.220021 +153.0697 7.257683 +154.065 13.237435 +155.0494 2.806972 +155.0602 8.38929 +155.0728 2.84051 +156.0441 0.790023 +156.0567 0.919904 +156.0806 2.864033 +157.0523 0.947059 +157.0647 3.885653 +158.0361 0.276157 +158.0599 2.891815 +159.0443 0.167629 +159.0677 0.685901 +160.0387 0.191266 +160.0517 0.541074 +160.0757 1.262907 +161.0381 0.125724 +161.0595 0.144028 +162.0464 0.192373 +162.0548 0.15475 +163.054 6.065473 +164.0493 1.707763 +164.0617 2.438104 +165.0573 1.053917 +165.0697 11.246514 +166.065 9.147999 +167.0491 1.062174 +167.0728 12.497901 +168.0568 4.491335 +168.0807 3.446186 +169.0522 1.053669 +169.0646 9.949161 +170.0599 3.869232 +170.0962 0.228106 +171.0439 0.721845 +171.0678 0.459306 +172.039 0.737545 +172.0755 0.515194 +173.0466 0.173547 +174.0548 1.488733 +176.0619 4.022253 +177.0572 2.248164 +177.0696 0.678997 +178.0651 3.845724 +178.0772 1.383604 +179.0488 0.536834 +179.0603 3.073387 +179.0724 1.553664 +180.0564 0.594961 +180.0806 4.677114 +181.0521 0.169843 +181.0646 3.024481 +181.0881 1.136917 +182.0599 2.378261 +182.0962 0.743366 +183.0443 0.273626 +183.0677 4.828992 +184.0517 1.151713 +184.0756 3.619183 +185.0469 0.550963 +185.0592 1.130907 +186.0547 1.796879 +187.0542 0.449032 +188.0494 0.21359 +189.0565 0.124454 +189.0695 1.179794 +190.0649 3.515529 +191.0728 2.77466 +192.0568 0.500467 +192.0804 1.330852 +193.0523 0.825325 +193.0651 0.785518 +193.0887 0.215274 +194.0598 1.796899 +194.0967 0.384828 +195.0555 0.180067 +195.0676 0.89304 +196.0517 0.589893 +196.0755 2.425217 +197.0596 0.875229 +197.0831 0.520614 +198.0549 0.556911 +198.0913 0.868798 +199.0627 0.640221 +200.0342 0.800041 +200.0706 0.196067 +201.0571 0.450416 +202.0506 0.115333 +202.0649 0.178689 +203.0726 0.621155 +204.0559 0.187042 +204.081 0.965035 +205.0646 0.431078 +205.0883 0.156275 +206.0601 0.894779 +207.0674 1.034708 +208.0756 0.86921 +209.0596 0.464525 +209.0833 0.156737 +210.055 0.138617 +210.0915 0.175082 +211.0628 0.610807 +212.0707 1.312235 +214.065 0.247233 +216.0811 0.177512 +218.0448 0.164402 +220.0753 0.91098 +222.0549 0.20265 +222.0915 0.13075 +224.0706 0.243317 +236.0706 0.280633 +246.0539 0.122302 +248.0697 0.136656 +268.0595 0.138823 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003020000065134809 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9746 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +50.0036 18.555646 +62.0037 5.112302 +63.9625 54.600108 +65.0145 5.112746 +65.9986 4.76285 +66.0098 4.218519 +74.0038 100 +82.0411 6.152315 +86.0037 8.140347 +88.0067 5.243124 +89.0147 4.073944 +90.0094 1.313679 +98.0036 6.737337 +112.0069 6.258358 +113.0147 1.317811 +114.0099 1.472381 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034291999952529295 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.0973 +# NumPeaks = 11 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +74.991 0.597188 +83.0138 0.114737 +156.0126 0.383382 +174.0382 0.294195 +185.0721 0.109143 +216.049 0.668971 +217.0434 0.1616 +225.0668 0.175775 +241.0438 0.100973 +259.0547 100 +356.1076 9.16688 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011987999926077464 +# MSLevel = MS2 +# IonizedPrecursorMass = 491.0966 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +58.0097 0.254865 +58.9937 3.175338 +61.9705 1.347421 +66.0097 11.729468 +68.9957 15.122711 +71.005 2.2915 +78.0098 1.00754 +79.0001 20.603167 +90.0097 2.874696 +99.0064 0.874331 +100.0077 2.50876 +104.0129 1.232909 +105.9605 1.485335 +106.0047 1.984792 +106.0284 2.507328 +107.0363 1.040705 +111.0112 2.066991 +111.0675 1.910329 +113.0394 0.794292 +118.0159 1.570071 +118.0284 0.35106 +121.052 1.490139 +123.0113 0.63503 +124.019 1.429835 +126.0108 1.583195 +128.063 1.064106 +132.0316 2.258539 +133.0156 0.754793 +133.0394 5.431852 +134.0236 0.869867 +135.0312 0.873752 +136.0628 8.212392 +138.0221 2.306558 +138.0784 11.239853 +139.0061 0.694695 +147.0316 0.273038 +148.0392 1.372877 +148.0628 2.916775 +149.047 0.970149 +151.0061 4.666955 +152.0139 7.727053 +152.0378 7.898196 +153.0217 0.297502 +154.0296 1.009396 +160.0265 38.854348 +161.0342 100 +166.0169 1.195952 +166.0733 18.095416 +167.0614 2.707366 +169.0529 1.276149 +176.0576 29.058897 +181.0407 1.247795 +196.0073 7.033605 +196.064 5.350217 + +# SampleName = 1-(Methoxymethyl)-1H-benzotriazole +# InChI = InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 +# InChIKey = QEIXBXXKTUNWDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0818 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000100001010110010010000001111100110001000111100101001110111000100000011000101000101001011110111111000000000000000000000000000 +50.0152 29.885036 +51.023 100 +52.0183 11.400188 +52.0307 2.466024 +53.0386 4.240717 +54.0464 0.628141 +62.0151 3.374318 +63.023 38.736212 +64.0308 9.207524 +65.0261 6.96492 +65.0386 8.483088 +76.0182 1.297529 +77.0386 13.046058 +78.0339 1.506396 +78.0464 4.385338 +91.0417 7.139932 +92.0495 0.67394 +95.0492 10.408356 +105.0448 9.401698 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = JYGXADMDTFJGBT-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 139 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 2.376847 +51.0229 2.030601 +53.0022 1.997811 +53.0386 15.149677 +53.9975 0.368807 +55.0179 8.309885 +55.0543 10.74878 +57.0335 1.642726 +63.0228 0.793332 +65.0386 19.429355 +66.0464 1.001567 +67.0542 16.896131 +67.9893 0.180782 +68.9971 0.172414 +69.0335 1.225623 +69.0699 2.133454 +71.0491 0.222437 +75.0228 0.227505 +76.0305 0.12431 +77.0385 15.190759 +78.0464 3.826502 +79.0542 43.188505 +80.062 0.767485 +81.0336 2.533236 +81.0699 8.837966 +82.0414 0.370835 +83.0491 5.608581 +89.0386 0.776931 +90.0464 0.190196 +91.0543 100 +92.0621 0.834847 +93.0699 8.936762 +94.0414 1.838838 +95.0492 42.060016 +95.0855 2.352153 +96.0567 0.15127 +97.0648 7.889669 +99.044 0.462669 +102.0465 1.444721 +103.0542 15.4047 +104.062 2.872323 +105.0448 21.993769 +105.0699 31.533451 +107.0492 4.973268 +107.0854 1.174808 +108.057 0.824556 +109.0648 3.866584 +115.0543 41.301388 +116.0621 9.177749 +117.0699 14.36399 +118.0776 0.3467 +119.0493 0.372045 +119.0605 0.43701 +119.0856 6.583945 +120.0569 0.20883 +121.0649 9.253362 +123.0804 1.420608 +126.0466 0.465774 +127.0543 2.947401 +128.0621 47.276114 +129.0699 24.239003 +130.0778 4.377446 +131.0491 2.684362 +131.0856 5.313143 +132.0571 0.878005 +132.0936 0.141491 +133.0648 2.319594 +133.1012 0.387315 +135.0805 0.214671 +139.0542 0.590167 +140.0621 0.466998 +141.0699 25.13431 +142.0778 6.864148 +143.0856 3.844932 +144.0571 1.454642 +144.0933 0.564986 +145.0648 5.233358 +145.1014 1.087864 +146.0726 0.518735 +147.0805 2.820761 +148.0883 1.467788 +151.0543 0.11208 +152.0621 10.097984 +153.0699 15.550114 +154.0778 4.445005 +155.0604 6.514993 +155.0856 5.748058 +156.0935 0.951045 +157.0649 1.645932 +157.1013 0.647009 +158.0727 0.46787 +159.0804 1.082519 +161.0957 0.146096 +164.0621 0.149793 +165.07 19.066655 +166.0778 3.653815 +167.0856 6.147014 +168.0569 0.236741 +168.0935 1.360442 +169.065 1.368745 +169.0761 0.102841 +169.101 1.189899 +170.0727 0.143699 +170.1087 0.179817 +171.0804 0.360414 +171.1167 0.211404 +173.0961 0.225842 +174.1038 0.172892 +176.0618 0.154962 +177.07 0.547342 +178.0777 9.121635 +179.0856 5.056537 +180.0935 0.862865 +181.0649 1.229133 +181.1012 1.700466 +182.0726 0.214971 +182.1088 0.132418 +183.0806 0.510703 +183.1167 0.611057 +189.07 1.65782 +190.0778 1.712726 +191.0856 3.380811 +192.0934 1.132646 +193.1012 1.490158 +194.0728 0.216978 +195.0804 0.407867 +195.117 0.180265 +197.0963 0.205408 +202.0777 1.543778 +203.0854 1.285822 +204.0935 0.417673 +205.1013 0.633989 +207.0808 0.120635 +209.1325 0.108707 +211.112 0.198212 +215.0857 0.501667 +217.1009 0.147294 +226.078 0.114416 +237.1276 0.118706 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003020000065134809 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9746 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +50.0036 25.826143 +63.9625 100 +65.0145 14.401612 +65.9985 10.125557 +66.0096 2.058691 +70.9462 10.723727 +71.0052 24.579715 +74.0037 66.361171 +76.9704 18.433373 +78.986 12.946472 +80.0142 10.94595 +82.0411 35.269192 +86.0036 10.141566 +86.9999 16.875474 +87.0115 2.101118 +88.0067 15.493243 +88.0193 22.983893 +89.0146 25.170625 +89.9986 11.650686 +90.035 2.847623 +98.0035 16.469898 +100.0067 33.695409 +101.0145 24.391358 +112.0068 40.331085 +113.0147 16.803425 +114.0098 15.922034 +115.0303 4.185985 +116.0255 2.567496 +117.0459 10.83821 +119.0054 1.93018 +126.0097 21.1305 +131.0051 13.332036 +134.9756 11.050565 +140.0255 18.713539 +146.9754 7.624525 +147.9958 2.956757 +148.9911 3.750012 +151.0069 20.850654 +165.0207 3.004573 +166.9819 10.837827 +182.9519 3.837976 +198.9472 11.604719 + +# SampleName = 1-(Methoxymethyl)-1H-benzotriazole +# InChI = InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 +# InChIKey = QEIXBXXKTUNWDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0818 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000100001010110010010000001111100110001000111100101001110111000100000011000101000101001011110111111000000000000000000000000000 +50.0151 14.882912 +51.023 90.798692 +52.0182 1.544501 +53.0386 36.935244 +54.0465 0.901219 +55.0179 0.836003 +63.0229 7.715536 +64.0308 10.925333 +65.0261 4.896232 +65.0386 14.962549 +66.0464 3.415111 +77.0386 89.716848 +78.0339 15.529245 +78.0464 26.280954 +79.0542 21.017841 +80.0495 1.02025 +81.0335 4.332572 +91.0417 42.384623 +92.0495 1.258561 +93.0336 2.562294 +93.0575 4.76275 +94.0413 1.253775 +95.0492 100 +96.0444 1.188003 +104.0494 3.473373 +105.0448 55.524008 +106.0653 5.733167 +111.0441 0.718344 +120.0445 11.011962 +134.0714 8.199794 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04760000001624576 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0455 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +53.0385 0.147313 +65.0386 1.626239 +80.0494 3.581232 +81.0335 0.128647 +90.0339 0.712023 +92.0495 0.567952 +106.0288 0.34063 +108.0444 5.815418 +118.0288 0.44759 +118.04 0.513685 +120.0556 0.413865 +124.0393 0.256951 +136.0394 1.05323 +146.0351 0.102912 +164.0454 100 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007052000000840053 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9574 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +165.0213 0.221682 +198.0012 1.495429 +273.9937 0.254664 +276.9932 0.311277 +311.9617 0.700622 +343.9341 11.220266 +358.9573 100 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034291999952529295 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.0973 +# NumPeaks = 46 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +57.9756 0.265944 +58.9961 1.714251 +70.9835 0.341438 +71.9915 4.062235 +74.9911 14.552696 +82.0298 0.627152 +83.0139 2.219793 +96.0455 0.524693 +99.9864 0.443685 +112.9941 0.3474 +113.0067 0.49572 +114.002 2.01103 +122.025 0.593294 +143.0617 0.134 +144.0453 0.381438 +148.0281 0.135538 +156.0126 6.887598 +158.0611 0.642143 +171.0563 0.268346 +173.0305 4.511683 +174.0383 11.224827 +177.0379 0.300342 +182.0158 1.030066 +183.0564 0.33767 +185.072 5.168448 +186.056 0.393513 +188.0541 0.374699 +190.0335 0.518569 +197.072 0.115075 +199.0508 0.111694 +199.0637 0.110467 +200.0593 2.532366 +201.067 0.371156 +213.0671 0.739572 +216.0364 4.415659 +216.0489 5.939466 +217.0442 9.699933 +225.067 4.92288 +226.075 1.646172 +227.0828 0.212417 +241.0443 3.074749 +257.0396 0.311306 +258.0468 0.6576 +258.0649 0.253314 +259.0548 100 +356.1078 0.102442 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0593 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +154.0065 4.032291 +167.9857 7.428709 +168.0221 10.132993 +169.03 0.765509 +197.0123 32.561027 +212.0357 100 +227.0592 7.948285 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.1118 +# NumPeaks = 68 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +50.0151 0.464023 +51.0229 0.859454 +53.0386 10.648226 +54.0338 0.547375 +55.0178 0.283086 +55.0543 0.75134 +58.995 2.80491 +62.0059 0.332772 +68.0131 0.107204 +68.0495 0.101493 +69.0448 0.732275 +70.0651 10.090563 +71.0491 0.551685 +72.0808 0.216699 +75.0263 0.27188 +77.0385 9.730946 +78.0464 0.261159 +79.0542 0.140021 +80.0494 0.111035 +81.0335 0.898233 +81.0447 1.789486 +81.0573 0.338685 +82.0651 0.237395 +85.0107 1.40893 +87.0263 38.327193 +89.0385 1.562396 +91.0543 0.965484 +94.0413 0.310529 +94.0652 0.116656 +95.0492 25.108645 +98.0601 1.781732 +99.0262 0.100739 +99.044 0.775027 +100.0393 0.101104 +103.0542 13.349171 +104.0494 1.432448 +105.0448 14.733596 +109.0397 0.253743 +113.0293 0.362241 +114.0372 100 +115.0543 0.390472 +116.0495 16.339389 +117.0574 0.518263 +118.0651 3.575633 +126.0549 0.103208 +128.0494 10.002789 +129.0573 0.119832 +130.0652 21.436309 +131.073 0.11433 +133.076 0.12337 +140.0496 0.224484 +142.0322 2.056549 +142.0527 0.289222 +142.0652 5.32287 +143.0602 0.544473 +144.0444 46.557773 +145.076 0.344151 +146.06 6.76699 +155.0605 0.823163 +156.0682 0.575747 +157.076 0.660182 +160.0427 3.794594 +169.0761 0.125228 +170.0601 1.328584 +172.0756 0.700656 +184.0869 0.323846 +188.0707 1.113281 +196.0866 0.238757 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024203999998917425 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.1776 +# NumPeaks = 220 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +50.0035 0.938667 +55.0189 0.296135 +63.024 7.984494 +64.0193 0.204522 +65.0032 2.5836 +65.0396 0.720867 +65.9985 8.252392 +67.0189 0.322402 +68.0142 1.274775 +68.9982 3.761389 +71.0138 0.283931 +78.0349 0.343174 +79.0189 0.924204 +81.022 0.653648 +81.0345 0.247374 +83.0136 0.150237 +84.0091 9.052847 +86.0247 0.547007 +90.0349 0.278393 +91.0189 1.005996 +93.0345 1.684024 +95.0138 1.635552 +96.0091 6.911183 +96.993 0.830152 +107.0139 2.111704 +107.0502 1.014164 +108.0218 0.617297 +109.0294 4.234373 +117.0343 0.200265 +118.0297 0.59209 +119.0138 3.536564 +120.0456 0.291713 +121.0293 0.708167 +121.0533 0.597256 +122.0247 0.768251 +123.0452 0.809532 +124.0041 0.130002 +124.0404 0.192152 +125.0242 0.166256 +125.0721 0.157661 +126.0196 0.733277 +126.056 2.504907 +131.0374 0.266479 +132.0453 0.30889 +134.0247 6.891748 +134.061 1.106425 +135.0087 7.911325 +135.0689 2.62079 +136.0401 0.985445 +137.0242 1.18509 +138.0198 0.162386 +138.0316 0.210417 +139.0149 11.077153 +144.0454 1.457216 +145.0295 1.144125 +146.0247 0.257801 +146.0611 1.133353 +147.0323 0.253958 +149.0356 0.327582 +150.0198 0.945678 +150.0922 0.171201 +152.0353 0.210761 +154.0383 0.15076 +156.0456 0.259467 +157.0533 0.175802 +158.0244 0.211849 +158.0373 0.302223 +158.0612 0.629832 +159.0324 0.163956 +159.0451 1.058696 +160.0404 6.179366 +161.0244 0.236161 +162.0197 3.551757 +163.0036 1.19009 +163.0276 0.737437 +164.0117 0.17627 +164.0356 0.282553 +166.066 0.130223 +171.0691 0.848638 +172.0404 100 +173.0481 33.575376 +174.0561 1.252942 +176.0351 0.187813 +177.0305 1.433455 +182.0609 0.621375 +184.0403 1.600717 +185.0479 0.344992 +186.056 18.892319 +187.0637 8.605043 +188.0353 1.628844 +188.0716 14.703939 +190.0508 2.659483 +194.0611 1.90451 +195.0446 0.858087 +196.0402 0.207469 +196.0533 0.586663 +196.0762 0.144493 +197.0484 0.634226 +197.0609 0.31816 +198.0559 2.111195 +199.0639 0.914093 +200.0717 3.394454 +201.043 0.52231 +201.0796 0.577779 +202.0512 0.224591 +202.0873 0.724655 +203.059 0.906049 +206.0608 0.2305 +207.0692 0.164025 +208.0406 0.17897 +208.0526 0.210238 +208.0768 0.335075 +209.0484 1.186054 +209.0608 0.902812 +210.056 5.171304 +211.0401 0.846365 +211.0639 1.445646 +212.0719 3.048663 +214.051 7.080484 +214.0874 1.222281 +215.0587 3.17828 +219.0688 0.209232 +220.041 0.143432 +220.0766 1.250697 +221.0486 1.072374 +222.0557 2.918082 +223.0403 1.052829 +223.0638 2.50886 +224.0479 2.284352 +224.0717 6.717296 +225.0432 1.35749 +225.0557 1.462436 +225.0794 1.029688 +226.0509 0.603151 +226.0872 2.144666 +227.0353 0.203847 +227.0588 2.728947 +228.0669 1.281014 +230.0823 1.739714 +234.056 1.711311 +235.064 1.329225 +236.0715 5.626477 +237.0435 3.16569 +237.0557 0.659502 +237.0793 1.713667 +238.0509 25.4507 +238.087 4.469033 +239.0587 2.907159 +239.0948 0.606953 +240.0673 1.497809 +240.103 0.336177 +241.051 0.553605 +241.075 0.592628 +242.0822 5.752843 +243.0898 0.57501 +246.0564 0.98561 +247.0638 1.221509 +248.0715 3.131915 +249.0432 0.877467 +249.0793 0.575176 +250.0509 4.874122 +250.0868 1.285064 +251.0589 3.44878 +252.0666 24.455669 +253.0383 1.726394 +253.0744 6.061637 +254.0459 7.823514 +254.082 3.026376 +255.0536 8.569698 +255.09 0.814808 +256.0978 0.264357 +258.0564 0.207235 +258.114 0.259963 +259.0628 0.193571 +260.0718 1.780968 +261.0551 0.153405 +262.0505 1.042209 +262.087 1.046589 +263.0588 1.039412 +263.0709 0.224605 +264.066 3.037299 +265.051 0.320088 +265.0742 3.02672 +266.0455 1.27848 +266.0821 5.189445 +267.0531 1.321125 +267.0903 0.6434 +268.0614 5.867184 +268.0975 1.02258 +269.0698 0.804863 +270.0771 8.082885 +271.0852 0.78062 +274.0513 0.92565 +275.0587 0.241299 +276.0666 1.153326 +277.0749 0.209976 +278.046 1.7047 +278.0822 2.147311 +280.0614 0.989907 +280.0985 0.528288 +282.0767 1.540606 +284.0932 0.256933 +285.1011 0.175168 +286.1091 0.194783 +287.0595 0.240238 +288.0664 1.542589 +289.0756 0.227855 +290.0456 0.727189 +290.082 1.282585 +291.0535 0.243379 +292.0615 1.893808 +294.0414 0.729448 +294.0775 0.22966 +296.057 0.301135 +304.062 0.96116 +305.069 0.59676 +306.077 1.490729 +308.0569 0.653923 +310.072 0.192951 +316.0633 0.167331 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0593 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +132.0091 0.212755 +140.9988 0.136587 +151.9898 0.309936 +154.0065 78.870806 +155.0098 0.170809 +167.9858 69.355478 +168.0221 59.535664 +169.0301 1.757509 +197.0122 100 +211.028 0.526989 +212.0358 53.25301 +227.0591 0.353374 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006540000015320402 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0665 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +63.0231 0.898964 +65.0387 1.411654 +66.0465 0.328327 +67.0543 0.236506 +70.04 100 +72.9839 0.395547 +74.9997 0.636339 +77.0386 0.335189 +89.0386 12.362256 +90.0464 3.570808 +91.0543 0.304444 +95.0492 0.660459 +98.9996 5.403392 +102.0464 0.615866 +103.0543 2.958262 +105.0447 0.566188 +115.0543 3.261114 +116.0621 2.797648 +125.0153 62.160374 +128.0621 2.008908 +129.0699 1.445775 +130.0779 0.22222 +137.0154 0.382357 +139.031 0.200596 +141.0698 2.606522 +142.0778 0.977835 +145.0649 0.105871 +149.0154 1.030273 +152.0621 2.015358 +153.0699 3.786556 +154.0777 1.217053 +155.0605 0.359465 +158.9761 0.410765 +162.0231 0.505214 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023796000050424482 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1922 +# NumPeaks = 276 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +55.0178 0.247802 +56.0494 0.749998 +58.0651 7.796221 +67.0542 0.108709 +68.0494 0.372087 +68.997 0.144671 +69.0333 0.23763 +70.065 1.493458 +72.0443 1.338166 +74.06 0.274351 +82.065 0.398481 +84.0443 1.250009 +84.0807 5.843733 +86.0599 0.428466 +93.0335 0.271762 +94.0651 0.112969 +95.0126 0.488573 +95.0489 0.303679 +96.0807 0.273168 +98.06 27.13071 +100.0757 0.104546 +102.0549 0.110317 +108.0443 0.270443 +108.0806 1.153873 +110.0599 0.405633 +112.0756 0.111801 +121.0282 0.482263 +122.0599 0.134562 +123.044 0.359275 +124.0392 0.469975 +124.0757 0.86063 +126.0549 4.947358 +130.0651 0.249538 +131.0728 0.758327 +135.0677 0.270609 +136.0755 1.288197 +137.0835 0.602496 +138.0549 0.229495 +139.0265 0.117419 +144.0809 0.118694 +146.0599 0.13083 +148.0755 1.290859 +149.0232 1.03974 +149.0832 0.417585 +150.0549 0.433003 +150.0912 1.754851 +151.0389 0.504149 +152.0341 0.517047 +152.0704 0.443275 +154.0497 3.227882 +159.0678 0.533186 +160.0394 0.1078 +160.0756 0.598499 +161.0596 0.303467 +163.0626 0.320357 +164.0704 2.01027 +165.0182 0.804489 +165.0783 1.218861 +166.0862 1.325875 +167.0337 1.24883 +170.0445 0.142582 +172.0605 0.101137 +173.0838 0.449698 +174.0548 1.293354 +174.0912 0.582406 +175.0628 0.310312 +176.0704 0.713192 +177.0181 1.569206 +177.0782 0.225613 +178.0861 1.409533 +180.0653 0.214454 +181.0648 0.27637 +184.0755 0.246682 +186.0911 0.346423 +187.0626 12.326293 +188.0705 5.889048 +188.1068 0.317581 +189.0783 5.612482 +190.0861 0.462143 +192.0653 1.406089 +197.0596 0.288215 +198.0913 0.251644 +199.0993 0.25787 +200.0705 0.476358 +200.1069 0.237849 +201.0783 3.89159 +202.0497 2.613066 +202.0861 2.615674 +203.0338 0.3102 +203.0939 1.331897 +204.1017 1.003574 +209.0599 0.413484 +209.0829 0.174469 +210.076 0.469014 +210.0912 0.303703 +211.0753 0.34828 +211.0989 0.672383 +212.0702 0.834757 +212.1069 0.239089 +213.0783 0.645065 +214.0496 0.289779 +214.0864 0.57283 +214.1223 0.702175 +215.0576 48.04931 +216.0655 1.471905 +216.1018 1.85449 +217.0732 5.268893 +220.0605 0.366126 +220.0751 0.101415 +221.0833 0.121881 +222.0915 0.109285 +223.075 0.228533 +223.0993 0.362742 +224.0704 0.729602 +224.1067 0.428089 +225.0548 0.311585 +225.0782 0.801262 +225.1146 0.110543 +226.0861 4.242081 +226.1227 1.294367 +227.0939 6.963985 +228.065 0.537548 +228.1012 0.648986 +229.073 0.62955 +229.109 0.556877 +230.081 7.720766 +231.0887 0.244767 +232.0967 0.465513 +233.0683 2.084434 +234.0913 0.119007 +235.0993 0.28346 +236.0704 0.390159 +236.107 0.230946 +237.0549 0.119454 +237.0784 1.23576 +238.0862 2.997476 +238.1228 0.290013 +239.0938 4.411602 +240.0648 0.5533 +240.1016 0.911093 +241.0731 0.878265 +241.1095 1.270286 +242.0811 1.024285 +242.1172 2.411266 +243.0889 1.350524 +243.1251 0.330786 +244.097 0.132371 +244.1326 0.513085 +248.0702 0.426464 +248.107 0.251807 +249.078 0.140954 +250.0857 1.110547 +250.1224 0.227252 +251.0701 0.218965 +251.0939 1.846898 +252.0655 1.060018 +252.1016 1.732319 +253.05 0.137634 +253.0731 1.403743 +253.1096 1.130556 +254.0569 0.38281 +254.0808 1.55815 +254.1173 1.60248 +255.0888 3.660216 +256.0963 0.701655 +257.1044 4.014009 +258.1125 0.116795 +261.0784 0.115546 +262.0858 0.515912 +263.0701 0.103743 +263.094 1.160769 +264.0656 1.151635 +264.1015 0.823489 +265.0732 1.213868 +265.1097 0.671946 +266.0809 1.633332 +266.1171 0.489632 +267.0888 9.254917 +268.0601 5.58587 +268.0962 0.920127 +269.0681 5.090086 +269.1043 1.982772 +270.076 1.277034 +270.1122 3.872181 +271.0836 0.40514 +272.1278 3.695517 +273.0995 1.006364 +276.0653 0.77058 +276.1023 0.30081 +277.0494 0.123629 +277.0727 0.134342 +278.0812 0.962354 +278.1171 0.501683 +279.0888 4.962561 +280.0606 0.280567 +280.0968 1.67796 +280.1327 0.300061 +281.0695 0.549489 +281.1044 3.860639 +282.0758 0.702495 +282.112 1.630545 +283.0837 100 +284.0915 0.499532 +284.1273 0.144029 +285.0993 5.538482 +288.1229 1.937634 +289.0731 0.369812 +290.0813 0.544844 +291.0888 2.52088 +292.0602 1.226848 +292.0962 0.781238 +293.0684 0.319075 +293.1042 1.095926 +293.1288 0.382246 +294.0758 3.032374 +294.1116 0.585361 +295.0835 2.315555 +296.0916 0.756437 +296.1282 1.361722 +297.0995 2.397918 +298.1072 5.252151 +299.1748 0.448118 +300.123 2.690086 +304.0601 0.555094 +304.0957 0.237159 +306.0759 1.014156 +306.1127 0.721364 +306.1355 0.378298 +307.0837 5.450972 +308.0707 0.167467 +308.0915 0.896492 +309.0994 7.614804 +310.071 0.265999 +310.107 0.229912 +312.1228 0.406909 +312.146 0.26022 +313.0948 0.458439 +317.0677 0.312847 +318.0757 0.306084 +319.0839 2.000104 +319.1072 0.38099 +320.0549 0.802848 +320.0917 1.056276 +321.1003 0.120657 +321.1224 0.281758 +322.0707 6.83913 +322.1066 0.957362 +324.1229 1.997853 +325.0944 2.563139 +328.1171 0.250456 +332.0554 0.842539 +334.0703 0.387655 +334.1068 0.270718 +334.1308 0.407858 +335.0787 2.266358 +336.0875 0.599224 +337.0943 39.241401 +339.1707 0.928658 +340.1169 0.251809 +347.0784 0.718318 +347.1022 0.338287 +348.0498 0.554628 +350.0659 1.448131 +350.1017 0.721019 +351.0736 0.264224 +352.1179 4.629458 +353.0892 4.670597 +362.1263 0.272276 +363.0738 0.862822 +365.0895 3.320276 +367.1652 1.501346 +368.1119 0.350751 +380.1362 0.2773 +381.0846 0.369642 +393.1078 0.124968 +395.1595 0.211992 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0455720000331894 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.0235 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +239.0716 0.135059 +403.0468 100 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0455720000331894 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.0235 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +63.9625 0.845272 +68.9957 1.644067 +78.9859 2.403073 +79.0001 0.202162 +93.0345 2.625312 +99.0064 1.244067 +119.0502 1.093846 +141.0711 0.453022 +143.05 0.311147 +145.0294 0.163048 +161.0242 1.347498 +167.0865 0.188182 +169.0659 2.740731 +171.045 0.666456 +180.0583 0.235061 +182.0739 0.1613 +183.0451 0.249972 +183.0816 0.862559 +184.0531 0.868855 +185.0609 1.066799 +193.066 0.630625 +195.0815 5.872925 +196.053 0.199838 +197.0608 20.138451 +198.0688 0.580221 +209.0607 0.624223 +211.0411 0.231771 +211.0765 4.505613 +213.0557 8.538971 +215.0179 0.208972 +215.0349 0.553052 +221.0609 0.625421 +222.0688 1.124709 +223.0759 0.578104 +224.0479 6.657843 +225.0556 1.990458 +226.0635 100 +237.056 0.610744 +238.0636 9.285688 +239.0714 34.920939 +240.0792 9.291343 +241.0506 1.120056 +241.087 6.959363 +243.0117 0.220893 +255.0667 1.842564 +256.038 0.239727 +258.0535 10.477636 +261.0226 3.402844 +263.0383 1.504035 +271.0072 2.441945 +272.0692 0.301159 +288.0098 0.201601 +303.0344 1.396418 +304.0409 1.986115 +305.049 4.839155 +349.0342 0.364728 +361.0365 3.318756 +403.0468 34.335502 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024203999998917425 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.1776 +# NumPeaks = 258 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +50.0035 0.979336 +63.024 9.608763 +64.0193 0.278035 +65.0033 2.387332 +65.0396 1.102641 +65.9985 9.299258 +68.0142 1.668676 +68.9982 5.632894 +71.0139 1.258392 +79.0189 0.952594 +81.022 1.063759 +81.0346 0.916352 +83.0138 0.566279 +84.009 27.892935 +86.0247 1.862843 +90.0347 0.36572 +91.019 1.661685 +93.0345 3.145493 +95.0138 2.947974 +96.0091 7.525187 +96.993 2.825002 +97.0295 0.452339 +99.0087 0.289575 +107.0138 3.575239 +107.0502 1.748438 +107.0617 0.867794 +108.0216 1.108855 +109.0294 6.945415 +111.0085 0.275305 +118.0298 1.114093 +119.0138 9.039909 +120.0085 0.243724 +120.0454 0.381765 +121.0295 1.6418 +121.0534 0.580704 +122.0252 0.293237 +122.037 0.395836 +123.0088 0.549967 +123.0451 1.312255 +124.004 1.058832 +124.0404 0.447923 +124.0766 0.430635 +125.0241 0.938213 +125.0719 1.809225 +126.0196 2.956208 +126.056 13.627731 +131.0373 0.312856 +132.0454 0.968617 +134.0248 12.007524 +135.0087 24.493043 +135.069 5.487329 +136.0403 2.513877 +137.0243 2.945089 +138.0194 0.262389 +138.0322 1.060164 +139.0148 22.866401 +142.9985 1.0917 +144.0454 0.312101 +145.0295 4.562565 +146.0611 4.10834 +147.0325 0.419915 +149.0355 0.219467 +150.0198 1.748371 +150.0924 2.869455 +152.0352 1.369358 +154.0382 0.944982 +157.0532 0.455602 +158.0247 0.538293 +158.0613 1.808381 +159.0323 0.455402 +159.045 0.925785 +160.0404 27.655181 +161.0244 0.362879 +162.0196 15.339905 +163.0036 8.160065 +163.0273 2.557354 +164.0115 2.787341 +164.0353 0.468274 +165.0308 0.509753 +165.043 0.515545 +169.0254 1.045805 +171.0689 1.655715 +172.0404 100 +173.048 24.879869 +174.0559 4.93248 +176.0354 0.274218 +177.0306 4.07971 +179.0466 0.305621 +180.0302 0.406755 +181.0143 0.469606 +184.0405 1.238041 +185.0482 0.248496 +186.0559 21.05023 +186.0922 2.534561 +187.0637 29.127648 +188.0352 13.607379 +188.0716 51.163694 +190.0509 11.794471 +194.061 1.050709 +195.0453 0.415832 +196.053 0.466144 +196.0762 0.26159 +198.0558 1.318314 +199.0636 0.498767 +200.0716 4.61614 +201.0431 0.434097 +201.0791 2.732413 +202.0507 1.095096 +202.0873 6.239453 +203.0587 8.236276 +204.0297 1.584498 +209.0479 1.224903 +209.0604 1.149513 +209.0847 0.245877 +210.056 6.072561 +211.0402 0.455668 +211.0643 1.314962 +211.0993 0.238753 +212.0716 4.924291 +213.0792 0.432432 +214.0509 6.98534 +214.0872 2.164558 +215.0585 8.469414 +215.0951 1.606691 +216.0664 0.258305 +216.1026 1.796508 +218.0455 1.340485 +220.0767 1.060674 +221.0842 0.336203 +222.0562 2.375614 +223.0402 0.965621 +223.0638 2.120549 +224.0479 4.249132 +224.0715 14.485937 +225.0439 0.650457 +225.0558 1.505424 +225.0794 5.365955 +226.0505 0.491488 +226.0871 4.608705 +227.0353 0.454825 +227.059 1.924473 +227.0949 2.432651 +228.0667 2.54386 +229.0745 1.176034 +230.082 6.248574 +234.0559 1.403735 +235.064 0.472335 +236.0714 7.226801 +237.0428 1.383206 +237.0551 0.956012 +237.0793 4.163933 +238.0509 51.42069 +238.0872 9.748845 +239.0586 3.261474 +239.095 6.768492 +240.0663 2.214537 +240.1029 1.767213 +241.0504 0.962914 +241.0744 1.430966 +242.0822 10.803239 +243.0531 0.391619 +243.0899 6.065814 +246.0555 1.055747 +247.0637 1.239817 +248.0715 9.646291 +249.0425 0.447324 +249.0552 0.354313 +249.0792 1.485139 +250.0507 4.01555 +250.0872 2.741889 +251.059 3.890381 +251.0951 1.382718 +252.0665 45.615357 +252.102 2.467161 +253.0743 58.602994 +254.0458 4.265422 +254.082 6.39183 +254.1184 1.036062 +255.0537 11.182496 +255.0899 2.295675 +256.0984 0.98666 +256.1573 0.401562 +258.1135 4.860308 +259.0635 0.372067 +260.0716 2.664835 +261.0565 0.26594 +261.0793 1.141701 +262.0507 1.189816 +262.0869 2.799769 +263.0585 2.069017 +263.0709 0.48614 +263.095 1.419825 +264.0664 6.942397 +264.1027 0.412592 +265.0511 0.555404 +265.0741 10.761094 +266.0456 1.372709 +266.082 17.338015 +267.0539 1.197827 +267.0898 6.638706 +268.0614 20.30978 +268.0978 16.306946 +269.0692 2.647236 +269.1288 0.270867 +270.077 36.648218 +270.1135 4.149796 +271.0849 15.683698 +274.0511 2.279363 +275.0592 0.451074 +276.0663 4.569534 +277.0739 1.436115 +278.0457 4.864902 +278.0594 0.378925 +278.0818 5.834118 +278.1187 0.405024 +279.0895 1.248428 +280.062 2.24776 +280.0976 3.748456 +281.0698 0.390399 +281.1052 1.255529 +282.0769 6.206207 +282.1127 0.731573 +283.0852 2.035528 +284.0928 2.420955 +285.1005 4.839624 +286.1083 21.784644 +287.0577 0.245589 +288.0668 2.765946 +289.0743 1.413611 +290.0457 1.525464 +290.0823 6.434974 +291.0533 1.245232 +291.0903 1.248627 +292.0613 10.396528 +293.0697 1.917061 +294.0406 2.712883 +294.0766 0.546083 +294.1144 0.511795 +296.056 2.589445 +298.1087 0.35358 +299.1166 0.303113 +304.0611 2.589423 +305.0698 1.681215 +306.0771 12.911981 +307.085 0.440022 +308.0566 1.385692 +308.0925 1.309902 +309.0645 0.32231 +309.1246 1.009785 +310.0721 1.764261 +311.0789 0.355822 +313.1199 2.771339 +316.0616 1.172394 +318.0413 0.378925 +320.0567 1.472334 +332.0562 1.386535 +334.0718 2.281471 +336.0502 0.298586 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024203999998917425 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.1776 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +142.0144 1.393659 +169.0617 1.524988 +180.0302 2.183178 +209.0932 0.135304 +230.0821 0.640336 +286.1082 7.106256 +308.0924 0.126068 +327.1715 0.146956 +339.1343 0.212613 +350.1031 0.689168 +351.1704 0.124203 +365.1132 0.142411 +367.1661 0.265938 +368.1133 0.541471 +368.1614 0.133657 +369.1817 0.444832 +371.1611 17.692576 +383.1242 0.265817 +384.1921 0.38932 +393.1089 0.626467 +394.0928 3.416091 +394.1768 0.265268 +395.1608 0.970792 +411.1196 3.077613 +412.1876 0.42378 +413.1718 36.868337 +421.1413 0.127476 +428.1827 0.185068 +438.167 1.748273 +439.151 17.941337 +456.1777 100 +457.1614 4.542459 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024203999998917425 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.1776 +# NumPeaks = 268 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +63.024 0.787906 +64.0191 0.120529 +65.0032 0.147387 +65.9985 3.606349 +68.0142 0.730304 +68.9983 0.918753 +71.0137 0.485432 +81.022 0.454698 +81.0345 0.118419 +82.0297 0.192968 +84.009 12.124216 +86.0247 1.307633 +91.0188 0.503993 +93.0344 1.174458 +95.0138 1.36903 +96.0091 2.066254 +96.993 1.309879 +97.0294 0.167614 +99.0087 0.238722 +107.0138 0.624504 +107.0501 0.813459 +107.0614 0.546068 +108.0216 0.1463 +109.0294 2.136799 +109.0409 0.122042 +111.0087 0.157505 +111.0326 0.114696 +118.0298 0.415231 +119.0138 2.380566 +121.0295 0.937367 +121.0535 0.125212 +122.0372 0.237743 +123.0085 0.192995 +123.045 0.527716 +124.0038 0.696707 +124.04 0.140774 +124.0766 0.12341 +125.0719 4.717907 +126.0196 2.196493 +126.0559 10.367102 +132.0453 0.245787 +134.0248 2.439672 +135.0087 8.953479 +135.069 1.172737 +136.0403 2.018 +137.0243 1.909573 +138.0322 1.190555 +139.0148 8.263936 +142.0143 0.540561 +142.9984 1.40067 +145.0293 1.393234 +146.0611 1.594653 +150.0195 0.637566 +150.0924 1.829154 +152.0351 1.08634 +152.072 0.10417 +153.0194 0.153474 +154.0384 1.302116 +154.0876 0.139896 +157.0535 0.110067 +160.0403 9.00175 +161.0357 0.230324 +162.0196 9.665386 +163.0036 9.784511 +163.0274 1.172112 +164.0116 1.491244 +164.0347 0.359631 +164.0712 0.197778 +165.0192 0.131463 +165.0303 0.159933 +165.043 0.228504 +166.0873 0.532463 +169.0253 1.913468 +169.0619 0.437079 +171.0688 0.127785 +172.0404 6.753063 +173.0481 0.815307 +174.0558 1.850667 +176.035 0.108174 +177.0305 1.03295 +180.0302 3.421225 +181.0142 0.541286 +181.0378 0.725703 +186.0284 0.13447 +186.0559 2.522527 +186.0923 2.070991 +187.0638 7.730169 +188.0352 12.72842 +188.0716 12.259908 +190.0509 2.997615 +199.0634 0.129144 +200.0714 1.02987 +201.0437 0.101308 +201.0792 1.550195 +202.0508 0.513278 +202.0873 5.568233 +203.0588 4.968368 +204.0301 0.495541 +207.077 0.109279 +209.0842 0.135992 +209.0933 0.383916 +210.0559 0.382992 +211.1001 0.170884 +212.0717 0.626515 +213.0791 0.182642 +214.0509 1.443127 +214.0872 0.52951 +215.0586 4.541433 +215.0953 0.612456 +216.0657 0.141173 +216.1028 2.583798 +218.0456 0.206302 +221.0848 0.189408 +222.0556 0.162333 +223.0641 0.18997 +224.0481 1.01179 +224.0716 2.79288 +225.0556 0.16919 +225.0794 1.547233 +226.0876 0.737642 +226.1234 0.491284 +227.095 2.128013 +228.0665 0.19574 +229.0741 0.378545 +230.082 3.250268 +236.0721 0.860164 +236.1082 0.18333 +237.056 0.157415 +237.0793 2.572221 +238.051 10.76601 +238.0627 0.538541 +238.0872 1.570685 +239.0588 0.763992 +239.095 6.790392 +240.0665 0.474698 +240.1029 1.462357 +241.0743 0.45006 +242.0821 1.395118 +242.1186 1.705689 +243.0541 0.215723 +243.0898 3.471969 +244.0977 0.733547 +246.0778 0.136707 +248.0714 2.925783 +249.0794 0.698637 +250.0511 0.214681 +250.0873 0.663373 +251.0589 1.364229 +251.0942 0.740549 +252.0665 7.061796 +252.1027 1.938686 +253.0743 47.304025 +254.0462 0.748829 +254.083 1.22071 +254.1183 3.426569 +255.0538 0.565625 +255.0899 1.212313 +256.0975 0.472081 +256.1578 0.988076 +258.0766 0.480967 +258.1133 5.834537 +261.0795 0.188185 +262.0871 0.943165 +263.0712 0.122966 +263.0948 2.441565 +264.0666 1.232839 +264.1022 0.704615 +265.0743 6.223943 +266.082 4.529712 +266.1182 0.740432 +267.0899 8.604228 +268.0614 6.509351 +268.0978 23.018554 +269.0691 1.500556 +269.1058 0.515026 +269.1296 0.220705 +270.0771 10.453763 +270.1133 4.63496 +271.0848 25.8235 +272.1288 0.171111 +274.0505 0.499889 +275.0584 0.11552 +276.0665 1.914319 +276.1024 0.128093 +277.0741 0.764672 +278.0455 1.513527 +278.0581 0.248513 +278.082 1.696124 +278.1184 2.098691 +279.0899 1.691205 +280.0616 0.459154 +280.0978 3.913578 +281.0693 0.572953 +281.1058 1.480229 +282.077 2.454255 +282.1134 2.89802 +283.0847 3.516065 +284.0923 1.591084 +284.1283 0.170295 +284.1533 0.168085 +285.1005 5.706562 +286.1084 100 +288.0663 0.213848 +289.0743 1.395263 +290.082 3.527841 +291.0542 0.206483 +291.0898 2.485434 +292.0614 4.528553 +292.0971 0.958219 +293.0692 2.315138 +294.0409 1.319182 +294.0771 0.858198 +294.1131 1.450636 +296.0567 0.926905 +296.093 0.213186 +296.1289 0.36253 +297.1246 0.543369 +298.1082 4.31091 +299.1161 2.785643 +299.1403 0.203738 +300.1242 0.494146 +304.0607 0.402377 +304.0979 0.517607 +305.0692 0.504663 +306.077 8.445292 +306.1142 0.901397 +307.0849 3.964621 +308.0564 0.543822 +308.093 2.591796 +309.0638 0.931679 +309.101 0.421653 +309.1239 0.729616 +310.072 1.051692 +310.1082 0.190776 +310.1324 0.519301 +311.08 0.911932 +311.1402 0.219364 +312.1475 0.501755 +313.1193 1.156505 +315.1719 0.187098 +316.0614 0.486927 +317.0691 0.410647 +318.0404 0.158366 +320.0561 1.450935 +320.0929 0.450522 +321.1021 0.191564 +321.1242 0.394388 +322.1082 1.47233 +324.0879 0.187959 +326.1037 0.804419 +328.1423 0.953473 +332.056 0.70207 +333.0647 0.475849 +334.0719 3.621503 +335.0808 1.183435 +335.1391 0.375202 +336.0509 0.131037 +336.0881 0.195803 +336.1471 0.184589 +337.0603 0.214056 +337.12 0.149108 +339.171 0.895745 +348.0874 0.130376 +350.1027 0.14957 +351.1346 0.574584 +355.129 0.187742 +367.1659 0.208965 +371.1609 1.121984 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024203999998917425 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.1776 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +50.0035 18.545098 +55.0188 3.218221 +63.024 11.721441 +64.0192 1.709152 +65.0033 19.717637 +65.0396 8.497646 +65.9985 100 +67.0189 1.765497 +68.0142 6.639097 +68.9982 16.17515 +71.0138 1.529137 +76.0193 7.202125 +78.0349 0.961478 +79.0188 2.78315 +84.009 5.170937 +89.0396 3.119509 +90.0348 3.396177 +91.0189 3.403552 +93.0345 5.290146 +96.0091 10.284327 +107.0501 0.884464 +108.0216 1.423221 +109.0294 6.522718 +114.0349 8.429465 +116.0505 9.215389 +117.0346 11.077969 +118.0298 6.868253 +120.0454 2.994296 +128.0505 1.254956 +130.0423 4.597274 +131.0375 4.015893 +131.0503 1.592001 +132.0453 1.596203 +134.0246 4.457911 +134.0611 5.912006 +139.0147 0.714226 +140.0508 1.508469 +142.0297 3.057588 +143.0503 0.95093 +144.0454 65.000853 +145.0294 11.327965 +155.0376 5.547346 +156.0454 4.986462 +157.053 1.070396 +158.0371 6.480952 +158.0612 1.209588 +159.045 6.118607 +164.0507 1.570989 +166.0663 1.260102 +167.0501 4.251568 +168.0453 4.788352 +170.0609 4.181586 +171.0452 2.926372 +172.0404 62.764694 +173.0481 5.439543 +180.0577 0.799903 +181.0537 6.560196 +181.0659 0.696817 +182.0371 1.535655 +182.0607 1.433084 +183.0323 1.400151 +183.0452 0.965852 +184.0402 19.196804 +186.056 13.606834 +192.0454 4.598303 +194.0607 4.060061 +195.0448 5.676247 +196.0399 2.447134 +197.0476 1.776561 +198.0557 7.294662 +204.0583 0.710367 +205.0529 4.661682 +206.0609 3.07131 +208.0402 4.270006 +209.0481 3.789567 +210.0559 7.434197 +211.0398 1.130601 +212.0344 0.969969 +214.0504 3.804747 +218.0614 1.102214 +220.0403 4.397106 +221.0484 5.750002 +222.056 5.448806 +223.0646 0.75462 +225.043 4.618715 +226.0504 1.447921 +233.0477 0.81251 +234.0558 4.254912 +236.0346 3.417189 +237.0432 1.346893 +238.0507 2.836837 +249.0427 3.39429 +250.0508 6.299737 +254.0453 4.344705 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0455720000331894 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.0235 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +78.986 0.203416 +195.0813 0.220171 +197.0608 0.668798 +211.0765 0.236513 +213.0558 0.219243 +226.0634 7.075752 +238.0635 0.379856 +239.0714 5.292952 +241.0872 2.248881 +258.0535 0.689238 +261.0223 0.421239 +271.007 0.112291 +303.0344 0.373977 +304.0408 0.393968 +305.0491 1.331285 +361.0366 0.743651 +403.0468 100 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0455720000331894 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.0235 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +63.9623 1.918077 +65.0396 0.238914 +67.0189 0.430669 +68.9957 6.858345 +78.9859 2.468288 +79.0001 0.408543 +91.019 0.245125 +92.0267 0.399691 +93.0346 6.957159 +99.0063 2.921082 +117.0346 1.252443 +119.0502 1.467899 +130.0423 0.489229 +139.0554 0.358606 +141.0711 1.749069 +143.0502 2.875461 +145.0293 0.41423 +153.0706 0.30395 +156.0583 1.076709 +157.0658 0.238505 +161.0244 7.520009 +167.0501 1.127873 +167.0866 0.269122 +169.0659 12.490496 +170.0374 1.238788 +170.0739 0.329733 +171.0453 2.098714 +172.0533 1.289374 +181.0661 0.432218 +182.0371 0.285761 +182.074 1.948507 +183.0451 3.214883 +183.0815 1.152579 +184.0531 10.212907 +185.061 2.353207 +193.0659 1.444073 +195.0453 1.000594 +195.0815 5.201606 +196.0528 0.967682 +197.0608 25.810408 +198.0321 0.296927 +198.0688 2.448006 +199.0399 0.426677 +209.0609 1.715905 +211.0403 1.780769 +211.0766 3.755627 +213.0558 6.806066 +215.0345 1.462986 +216.043 0.882991 +221.061 0.472488 +222.0682 1.752198 +223.0402 1.0495 +223.076 0.26808 +224.0479 7.086215 +225.0558 14.79496 +226.0636 100 +227.0346 0.251937 +237.0557 2.284961 +238.0636 14.972108 +239.035 1.269625 +239.0713 11.554644 +240.0792 10.004139 +241.0503 1.362728 +241.087 1.15532 +243.0119 1.874334 +255.0666 0.870704 +256.0381 0.35588 +258.0534 11.518299 +261.0228 0.441341 +263.0384 1.548343 +271.0074 3.80288 +272.0691 1.028825 +305.0482 0.401827 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018803999978445063 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1322 +# NumPeaks = 57 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +50.015 0.103252 +53.0386 0.267447 +58.995 0.265797 +62.0149 0.166669 +63.0229 1.550174 +65.0386 4.825226 +70.0651 0.123004 +75.0228 0.280051 +77.0384 0.198247 +87.023 0.251677 +87.0262 0.21872 +89.0386 14.069557 +90.0464 0.44051 +91.0543 0.113603 +95.0491 0.484938 +103.0542 0.292765 +105.0448 0.240675 +113.0386 0.204223 +114.0464 0.772383 +115.0542 100 +117.0699 0.129279 +118.0415 0.133621 +126.0464 0.985117 +127.0542 1.628471 +128.062 1.468077 +129.0447 0.1361 +129.0702 0.136108 +132.0569 0.504292 +139.0541 0.510327 +140.0494 0.634352 +140.0618 0.158736 +141.0573 0.596567 +141.0696 0.208212 +142.0412 0.432077 +143.0492 6.433812 +145.0648 1.612918 +152.062 1.956866 +153.0573 0.368528 +153.0697 0.482014 +154.0651 1.42645 +155.0493 0.191215 +155.0603 3.107022 +165.0699 0.130139 +166.0651 0.206762 +167.0731 0.145984 +169.0522 0.340563 +169.0645 0.251004 +170.06 0.361287 +171.044 0.809255 +179.0602 0.137658 +181.0646 0.186198 +181.076 0.430858 +182.0601 1.7648 +182.0837 0.2427 +193.076 0.299931 +209.071 0.679344 +221.071 0.250924 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018803999978445063 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1322 +# NumPeaks = 69 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +50.015 0.545327 +51.0229 0.349329 +53.0022 0.581325 +53.0386 0.919538 +53.9974 0.152593 +54.0338 0.207971 +57.9872 0.205702 +58.995 0.689364 +61.0072 0.325942 +62.0151 1.892812 +63.0229 17.265024 +65.0386 26.46058 +74.015 0.718599 +75.0229 2.896114 +76.0306 0.171359 +77.0385 0.947826 +78.0463 0.325308 +79.0542 0.158513 +80.0494 0.206415 +86.015 0.332596 +87.0229 1.770941 +88.0307 1.437663 +89.0385 59.322858 +90.0464 1.503581 +91.0543 0.408566 +95.0491 2.759036 +99.0227 0.279257 +101.0385 0.27952 +102.0464 0.615319 +103.0541 0.506935 +105.0448 1.540884 +113.0385 2.150862 +114.0464 2.820905 +115.0542 100 +118.0412 0.715358 +119.0491 0.207874 +120.0206 0.149907 +125.0386 0.380532 +126.0464 3.870549 +127.0542 3.126706 +128.062 1.874013 +129.0446 0.581077 +132.0569 1.783739 +139.0541 1.537472 +140.0494 1.85932 +140.0619 0.183562 +141.0572 0.499137 +141.0699 0.179167 +142.0412 0.235326 +143.0492 0.910247 +145.0648 2.441108 +150.0465 0.350923 +151.0542 0.151918 +152.0494 0.239531 +152.062 2.603486 +153.0572 0.34528 +153.0698 0.288975 +154.065 1.134004 +155.0603 4.471052 +164.0494 0.271255 +165.0697 0.160398 +166.0651 0.349867 +169.0648 0.591209 +170.06 0.849923 +179.0605 0.274441 +181.0762 0.289506 +182.0602 0.335084 +193.0762 0.153723 +221.0711 0.167839 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = JYGXADMDTFJGBT-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 233 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 0.576129 +51.0228 0.557608 +53.0022 0.836435 +53.0386 5.38768 +55.0179 8.454066 +55.0543 10.180469 +57.0335 1.746407 +57.0698 0.27523 +59.0492 0.293975 +61.0285 0.246696 +63.0227 0.233562 +65.0386 3.178358 +66.0464 0.209365 +67.0542 21.580232 +69.0335 4.645744 +69.0699 6.988575 +71.0491 2.219218 +75.044 0.323269 +77.0385 5.152697 +78.0464 0.519726 +79.0542 38.592172 +80.0618 0.17288 +81.0336 1.64972 +81.0699 25.063074 +83.0491 14.187503 +85.0285 0.239513 +85.0648 0.194368 +91.0543 68.327982 +92.0621 0.319694 +93.0699 35.768065 +94.0415 0.561196 +95.0492 15.69458 +95.0856 14.15826 +97.0649 45.71632 +99.044 3.03399 +103.0542 7.522335 +104.0621 0.642975 +105.0448 6.619103 +105.0699 75.304766 +106.0777 0.592384 +107.0492 6.913184 +107.0855 14.83536 +108.057 0.666065 +109.0649 28.302835 +109.1013 1.777697 +110.0727 0.172577 +111.0441 0.936983 +111.0804 1.201362 +113.0595 0.303747 +115.0543 10.915142 +116.0621 4.011781 +117.0699 29.534726 +118.0779 0.970192 +119.0856 37.033751 +120.0571 0.120493 +121.0648 100 +123.0804 22.062681 +125.0598 0.649848 +127.0544 0.265474 +128.0621 22.260824 +129.0699 28.284168 +130.0778 8.982241 +131.0856 33.439808 +132.057 0.919464 +132.0934 0.937334 +133.0649 5.450137 +133.1012 10.220326 +134.0727 0.707982 +135.0804 6.126475 +135.1168 1.524011 +137.0597 0.767874 +137.0962 1.067331 +141.0699 17.694916 +142.0778 16.414897 +143.0856 26.947451 +144.057 1.150528 +144.0934 5.892962 +145.0649 6.078395 +145.1012 23.862709 +146.0726 2.325925 +146.109 1.700843 +147.0805 7.497887 +147.1169 13.561232 +148.0883 3.552365 +149.0962 2.758127 +149.1327 0.213898 +152.0621 1.448449 +153.0699 7.085043 +154.0777 9.063123 +155.0605 2.333031 +155.0856 16.882909 +156.0935 6.085742 +157.0648 1.922123 +157.1012 15.296519 +158.0726 3.230501 +158.1093 1.043666 +159.0805 7.17046 +159.1169 7.964201 +160.0883 1.142916 +160.1245 0.16768 +161.0961 4.933903 +161.1326 0.731494 +162.1042 0.225509 +163.1118 7.273836 +165.0699 8.070695 +166.0777 4.365063 +167.0856 10.142204 +168.0934 6.606183 +169.0649 0.839153 +169.1012 13.72173 +170.0727 0.768832 +170.109 2.224212 +171.0804 3.138286 +171.1169 6.828837 +172.0883 0.755654 +172.1247 2.31481 +173.0962 4.066552 +173.1326 2.124211 +174.104 2.061473 +175.1119 2.557898 +176.1197 0.495502 +177.0699 0.144705 +177.0911 0.170125 +177.1266 0.145809 +178.0778 3.687082 +179.0856 7.9761 +180.0933 4.629337 +181.0651 0.756517 +181.1012 8.916142 +182.0726 0.496535 +182.109 3.346126 +183.0805 1.425631 +183.1169 8.056411 +184.0885 1.474044 +184.1245 1.079899 +185.0962 2.837998 +185.1325 4.10116 +186.1037 0.257183 +186.1403 0.193522 +187.1118 1.603101 +187.1481 0.223963 +188.1192 0.18603 +189.0692 0.241201 +189.0905 0.157375 +189.1274 1.284374 +191.0854 2.379081 +192.0933 4.28797 +193.1012 6.340677 +194.0729 0.305781 +194.109 3.117016 +195.0805 0.544286 +195.1169 5.891401 +196.0885 0.680519 +196.1247 1.446785 +197.0962 3.147813 +197.1325 4.437769 +198.1046 1.134884 +198.1404 0.305979 +199.1118 2.126771 +199.1482 1.362194 +200.1194 1.059699 +201.1276 0.860546 +202.0779 0.583165 +203.0853 1.397091 +204.0937 0.622879 +205.1013 2.581806 +206.1091 1.909533 +207.0803 0.213354 +207.1169 3.930229 +208.0885 0.637137 +208.1245 1.679865 +209.0961 1.313292 +209.1326 3.431942 +210.1043 0.778106 +210.1403 0.888372 +211.1118 2.780561 +211.1483 1.791903 +212.1198 0.578164 +212.156 0.221323 +213.1272 2.225717 +213.1646 0.207563 +214.1356 0.683953 +215.0857 0.305807 +215.143 0.593338 +216.0928 0.488876 +217.1014 1.019557 +218.1094 0.680183 +219.1172 1.778248 +220.1249 0.715029 +221.0961 0.560811 +221.1323 1.541778 +222.1044 0.277179 +222.1406 0.218616 +223.1122 1.111851 +223.1484 1.070466 +224.1199 0.777173 +225.1276 1.576727 +225.1641 0.987831 +226.1352 1.866512 +227.1431 1.725515 +228.1511 1.598674 +229.101 0.213113 +230.1097 0.198928 +231.117 0.59606 +232.1248 0.222224 +233.0955 0.183226 +233.1328 0.830719 +234.1404 0.219757 +235.1121 0.312555 +235.1487 1.38978 +236.1198 0.272748 +237.1274 0.8493 +237.1636 0.146815 +238.1353 0.795822 +239.1432 1.545458 +240.1508 0.196985 +241.1587 0.777334 +242.1665 0.280442 +243.1173 0.457239 +248.1198 0.169016 +250.1353 0.206652 +251.1434 1.020902 +251.1793 0.214744 +252.1508 0.590304 +253.1588 5.095135 +255.1376 0.182395 +261.1273 0.518615 +263.1429 0.255008 +265.1589 0.222443 +267.1382 0.169091 +267.175 0.246236 +271.1694 0.16683 +281.1541 0.267899 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0455720000331894 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.0235 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +51.0238 1.661981 +63.9624 14.476619 +65.0033 3.285976 +65.0397 3.457637 +67.0189 3.412729 +68.9957 41.190086 +78.9859 12.296291 +79.0001 1.094084 +83.0138 1.168364 +89.0398 1.187675 +92.0269 0.84789 +93.0346 39.913352 +99.0063 4.171643 +115.0552 3.468919 +117.0346 21.77919 +119.0502 5.079152 +130.0423 4.706439 +135.0089 0.898392 +139.0554 9.367569 +141.071 7.446981 +142.0424 1.520987 +143.0502 18.851853 +145.0295 3.594383 +153.0712 1.893665 +154.0424 1.149081 +155.0503 5.53524 +156.0581 15.305994 +157.0659 1.091135 +161.0244 22.925095 +167.0501 5.848374 +169.0659 45.780444 +170.0374 5.776094 +170.0733 1.507809 +171.0452 9.317169 +172.053 8.264845 +180.0582 3.362286 +181.0665 2.511608 +182.0373 3.476504 +182.0738 4.410826 +183.0451 47.658623 +183.0813 4.510585 +184.053 60.330898 +185.0608 7.227626 +187.0223 1.003408 +193.0658 4.327648 +195.0449 8.43718 +195.0817 7.052757 +196.0529 9.861742 +197.0608 69.140008 +198.0325 1.346277 +198.0686 5.125661 +199.0397 1.484331 +208.0532 0.958426 +209.0609 10.23824 +210.0322 2.048933 +211.0401 8.06284 +211.0764 7.255166 +213.0556 4.242328 +215.0175 0.963758 +215.035 1.098713 +216.0428 6.492796 +221.0611 1.317369 +222.0687 4.59959 +223.04 8.678909 +224.0479 25.88998 +225.0557 81.623866 +226.0636 100 +237.0558 24.428522 +238.0637 37.993218 +239.035 6.381498 +239.0715 12.203444 +240.0792 8.662945 +241.05 1.151024 +243.0121 7.283813 +258.0532 11.69816 +271.0075 5.193831 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03807199999528166 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1467 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +67.0542 0.102999 +74.9995 0.583952 +83.0491 0.456895 +85.0647 0.505018 +93.0699 0.215446 +95.0491 0.205272 +96.0442 0.449929 +98.0599 0.653261 +107.0856 0.208996 +109.0648 0.114569 +110.06 0.414036 +117.0697 0.195681 +119.0855 0.215046 +121.0647 0.515745 +123.044 0.103482 +123.0804 0.121793 +126.055 0.295407 +131.0855 0.113474 +135.0803 0.219301 +137.0597 0.115217 +138.0549 0.106373 +140.0706 0.211228 +143.0854 0.10964 +145.1014 0.110518 +148.0758 0.210178 +149.0597 0.407929 +159.0804 0.210815 +161.0598 0.210235 +161.0961 0.288536 +163.1117 0.10215 +164.0704 0.999605 +166.0862 6.131346 +173.096 0.228535 +187.0753 0.279259 +187.1118 0.592822 +188.1071 0.301171 +189.0911 0.4753 +190.1228 0.300292 +191.1069 0.215648 +194.1178 0.190713 +202.1229 0.206217 +204.1386 0.610987 +206.1179 0.194369 +208.1333 0.72832 +210.1489 0.200932 +214.1227 0.322247 +215.1067 0.950293 +222.1489 4.760099 +224.1281 0.208349 +224.1646 0.289773 +232.1333 1.562419 +233.1173 1.325473 +234.1488 0.196436 +250.1438 94.882434 +251.1516 16.989248 +252.1593 15.654148 +288.1596 0.531517 +306.1703 0.760566 +342.1467 100 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = JYGXADMDTFJGBT-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 198 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +50.0151 0.827897 +51.0229 0.675163 +53.0022 0.988885 +53.0386 8.581418 +53.9975 0.128235 +55.0179 9.192551 +55.0542 13.8648 +57.0335 1.851424 +57.0699 0.194412 +63.0228 0.168989 +65.0386 7.41185 +66.0464 0.274153 +67.0542 24.938621 +67.9893 0.16666 +69.0335 3.81572 +69.0699 5.039839 +71.0491 1.644249 +77.0385 9.418417 +78.0464 1.087387 +79.0542 47.234592 +80.0622 0.27983 +81.0335 2.950695 +81.0699 21.257254 +82.0413 0.198541 +83.0491 11.247733 +90.0463 0.202048 +91.0542 100 +92.0621 0.651726 +93.0699 29.958537 +94.0414 1.355236 +95.0492 28.003412 +95.0855 9.088208 +96.0568 0.13119 +97.0648 27.786082 +99.0441 1.431435 +102.0465 0.536451 +103.0542 12.474556 +104.062 2.324159 +105.0448 12.548871 +105.0699 70.245862 +106.0777 0.271644 +107.0492 7.678447 +107.0855 7.70942 +108.057 1.285132 +109.0648 17.653384 +109.101 0.943912 +110.0729 0.136939 +111.0441 0.495987 +111.0805 0.430553 +115.0543 21.878533 +116.0621 6.720241 +117.0699 27.875105 +118.0778 1.328913 +119.0856 26.557178 +120.057 0.224742 +121.0648 59.184094 +123.0804 12.712791 +125.0598 0.213828 +127.0542 0.99616 +128.0621 36.244858 +129.0699 33.119185 +130.0778 11.591976 +131.0492 1.73925 +131.0856 21.591692 +132.057 1.840907 +132.0934 0.625605 +133.0649 3.753915 +133.1012 4.522725 +134.0728 0.590804 +135.0805 2.260673 +135.1169 0.221364 +137.0597 0.227993 +137.0961 0.30955 +139.0536 0.123165 +141.0699 23.617515 +142.0778 19.49009 +143.0856 16.880693 +144.057 2.200891 +144.0934 3.281168 +145.0649 6.24304 +145.1012 11.243035 +146.0727 2.330958 +146.109 0.525286 +147.0804 4.192692 +147.1168 4.048172 +148.0883 3.762658 +149.0963 0.655593 +152.062 3.566434 +153.0699 13.376754 +154.0777 9.605151 +155.0605 3.990472 +155.0855 15.287377 +156.0934 5.077154 +157.0648 2.196819 +157.1012 7.025416 +158.0727 3.00349 +158.1091 0.674703 +159.0805 4.2703 +159.1169 2.217876 +160.0884 0.602303 +161.0961 1.904353 +163.1118 2.327838 +165.0699 12.733301 +166.0778 5.469276 +167.0856 10.446881 +168.0934 4.187028 +169.0648 1.841597 +169.0762 0.538562 +169.1012 7.370556 +170.0727 0.743779 +170.1091 1.280444 +171.0804 1.769499 +171.1168 3.054681 +172.0884 0.291022 +172.1248 0.808209 +173.0962 1.319613 +173.1327 0.287496 +174.104 1.710291 +175.1117 0.521268 +178.0778 6.013304 +179.0856 8.224978 +180.0934 3.444022 +181.065 1.035743 +181.1012 6.871546 +182.0727 0.582084 +182.1091 1.965497 +183.0804 1.636672 +183.117 3.906347 +184.0881 0.739001 +184.1246 0.574077 +185.0963 1.3937 +185.1325 0.896586 +186.1039 0.244521 +186.1403 0.164833 +187.1119 0.26515 +189.0699 0.509347 +189.1276 0.216996 +190.0777 0.94514 +191.0855 4.060503 +192.0933 3.790156 +193.1013 5.209392 +194.0727 0.250283 +194.1091 2.076726 +195.0805 1.407418 +195.117 3.422624 +196.0882 0.78528 +196.1247 0.661955 +197.096 1.441884 +197.1323 1.370089 +198.104 0.539313 +199.1118 0.743272 +199.1485 0.297283 +200.1194 0.292035 +202.0777 1.169749 +203.0855 1.439574 +204.0933 1.157782 +205.1015 2.352247 +206.1092 1.016889 +207.0805 0.64074 +207.1167 1.508552 +208.0878 0.135206 +208.1248 0.270817 +209.0961 0.945213 +209.133 0.929544 +210.1042 0.605031 +210.14 0.274185 +211.1118 1.51373 +211.148 0.633976 +212.1197 0.292887 +213.1272 1.148688 +215.0855 0.557993 +216.0933 0.583305 +217.1012 0.796581 +218.109 0.576224 +219.0805 0.2029 +219.1169 1.181857 +220.1246 0.455069 +221.0959 0.294572 +221.1324 0.287379 +222.1039 0.161089 +223.1116 0.564943 +223.1477 0.197808 +225.1277 0.914402 +225.1637 0.124523 +226.1352 0.517949 +227.143 1.118062 +228.0935 0.304497 +228.1508 0.593439 +229.1012 0.279141 +231.1168 0.234901 +233.097 0.171356 +233.1325 0.710403 +235.1482 0.190024 +237.1271 0.546782 +239.1431 0.656706 +241.1586 0.183748 +251.1438 0.196162 +253.1589 1.818731 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.033196000003954396 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1177 +# NumPeaks = 28 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +57.9757 1.330743 +60.9753 0.343998 +61.0117 0.220731 +70.9836 0.604053 +71.9914 0.593649 +72.9992 100 +73.9833 0.238062 +74.0071 2.819273 +99.9862 5.553921 +102.0382 0.136377 +143.0502 11.437775 +152.0504 0.315327 +166.0662 1.057807 +168.0455 1.842275 +181.0534 0.225483 +182.061 5.785544 +186.056 4.483184 +192.0455 0.442516 +194.0611 1.710607 +197.0304 0.19492 +198.0382 0.529222 +199.0223 0.786974 +209.048 0.205853 +210.0561 1.705073 +214.0333 0.157104 +225.0254 1.230658 +226.0332 8.702169 +243.0359 5.703739 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.033196000003954396 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1177 +# NumPeaks = 19 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +61.0117 0.175892 +72.9991 6.671758 +74.007 0.195683 +99.9862 2.019921 +102.0382 0.215905 +128.0174 0.190155 +143.0501 3.173908 +146.0282 0.156462 +168.0453 0.149006 +170.0521 0.180799 +182.061 12.609817 +186.0559 0.726592 +210.056 0.999058 +215.041 0.235319 +226.0333 24.796161 +243.0359 100 +244.0439 2.000284 +272.0751 79.362208 +369.1286 0.168007 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009928000054060249 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1321 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +65.9984 0.168505 +90.9956 2.23725 +109.0293 0.145883 +110.0613 0.266632 +134.0248 8.189566 +135.0327 0.237258 +137.0608 0.297191 +153.0432 0.155053 +162.0563 0.468521 +163.0639 0.778349 +165.0794 0.162206 +176.108 0.296235 +180.0667 0.276586 +191.0952 0.254146 +195.1026 0.566412 +200.1079 0.21364 +206.1187 3.371336 +218.1185 0.502771 +219.09 0.575957 +220.098 5.272923 +221.1184 1.405004 +230.1185 0.692796 +248.1293 100 +250.1448 3.369339 +340.1321 0.897696 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031335999977955 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0738 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +56.0131 0.309335 +72.0443 100 +122.0601 0.452979 +149.0471 0.881614 +156.0211 7.189964 +184.016 0.891389 +194.1048 0.187442 +229.0739 3.850221 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034291999952529295 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.0973 +# NumPeaks = 78 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +55.0189 0.472563 +56.9805 0.662281 +57.9757 10.892394 +58.0299 7.975754 +58.9961 17.100028 +65.9986 15.810046 +69.9757 0.582671 +70.9836 27.840537 +71.9915 47.286944 +72.9993 19.501379 +74.0071 0.922288 +74.9911 100 +82.0299 60.314594 +83.0139 64.576888 +83.9913 1.050016 +85.0118 2.237349 +94.0299 3.516089 +96.0092 2.076776 +96.0456 1.918929 +97.9708 0.864017 +99.9863 12.325092 +101.0397 2.585358 +102.0351 0.580055 +106.0171 1.099017 +107.0252 0.951015 +110.9911 1.162548 +112.9941 4.664475 +114.002 5.734849 +116.0507 2.694082 +117.0346 1.809674 +120.0329 0.772401 +122.025 3.802523 +124.0405 0.698593 +133.0119 0.705006 +140.0509 0.885016 +142.0663 4.360015 +143.0615 23.151262 +144.0455 8.713229 +146.0198 0.534431 +147.0274 2.529903 +156.0128 1.175275 +156.0689 0.69905 +157.0772 0.548966 +158.0612 7.740571 +159.0565 0.677883 +161.018 0.912308 +169.0408 4.806332 +170.062 0.583711 +171.0565 10.975227 +172.0228 3.952209 +173.0305 38.78838 +174.0384 30.117467 +182.0486 1.81593 +182.0609 8.041377 +183.0565 3.391138 +184.0404 5.404418 +184.0642 12.105599 +185.072 21.539333 +197.0716 0.79707 +198.0561 0.666062 +199.0514 8.076228 +200.0592 12.779816 +201.0254 1.981203 +201.067 15.715729 +208.0643 2.62226 +211.0515 3.37956 +215.0288 6.558841 +216.0362 11.695906 +216.0541 2.569866 +217.0442 11.834477 +225.0672 73.676326 +226.0749 2.021744 +227.0828 3.390086 +240.054 0.752905 +241.0445 2.440085 +257.0388 0.673971 +258.047 2.272912 +259.055 1.20263 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031335999977955 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0738 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +56.0131 0.607972 +72.0443 100 +80.013 0.151811 +106.0287 1.017464 +122.06 0.567334 +149.0471 1.360759 +156.0211 11.290529 +184.016 0.359593 +229.0736 0.118045 + +# SampleName = Terbacil +# InChI = InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +# InChIKey = NBQCNZYJJMBDKY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0593 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000000000000000001000000011111010000101010010000111000100110010100001011110001100000010010101110000111000101111110111000000000000000000000000000 +115.9908 0.26844 +158.9966 64.805284 +215.0592 100 + +# SampleName = Terbacil +# InChI = InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +# InChIKey = NBQCNZYJJMBDKY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0593 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000000000000000001000000011111010000101010010000111000100110010100001011110001100000010010101110000111000101111110111000000000000000000000000000 +74.9643 0.151341 +115.9908 0.648192 +130.0427 0.299893 +158.9966 100 +215.0592 56.352231 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034291999952529295 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.0973 +# NumPeaks = 68 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +56.9805 1.757516 +57.9757 25.578894 +58.0298 10.165636 +58.9961 21.245428 +60.9754 1.311569 +65.0144 1.020201 +65.9986 49.441341 +69.9756 0.973985 +70.9836 52.39621 +71.9915 37.872303 +72.9993 49.704227 +74.0071 1.560426 +74.9911 100 +82.0299 80.615903 +83.0139 96.365262 +83.9914 1.76626 +85.0118 1.533601 +94.0298 5.148161 +96.0094 1.115093 +99.9863 14.595386 +101.0397 7.085177 +102.0349 1.850556 +106.0173 3.196077 +107.0251 3.379471 +111.9864 0.947457 +112.9941 3.799258 +114.0019 1.709223 +115.0558 0.839529 +116.0506 8.168958 +117.0348 0.853742 +120.0328 1.043173 +122.0247 0.962719 +133.0119 3.349428 +140.0507 5.226082 +141.0345 1.109189 +141.0456 1.021204 +142.0661 9.417812 +143.0614 23.621868 +144.0455 11.687577 +146.0197 1.4315 +147.0277 3.443783 +156.0694 1.033242 +158.0612 4.460336 +159.0563 4.926241 +161.0183 0.9245 +169.0411 10.712149 +171.0565 6.118058 +172.0228 10.740719 +173.0304 25.998912 +174.0383 12.124049 +182.0485 2.769654 +182.0611 22.440892 +183.0564 7.98536 +184.0405 14.558483 +184.0642 11.927967 +185.072 8.62234 +197.0719 0.950941 +198.056 0.932492 +199.0514 7.059785 +200.0594 1.417441 +201.067 9.67905 +208.0637 1.807134 +211.0514 1.39542 +215.0285 4.601198 +216.0365 1.490583 +216.0543 5.300985 +225.0671 58.256846 +227.0824 1.349911 + +# SampleName = Terbacil +# InChI = InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +# InChIKey = NBQCNZYJJMBDKY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0593 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000000000000000001000000011111010000101010010000111000100110010100001011110001100000010010101110000111000101111110111000000000000000000000000000 +60.9724 2.58676 +72.9724 100 +73.9803 9.161159 +74.9643 86.387926 +88.9675 12.220897 +115.9909 7.128124 +158.9967 55.843798 + +# SampleName = Terbacil +# InChI = InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14) +# InChIKey = NBQCNZYJJMBDKY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02066400000444446 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0593 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000000000000000001000000011111010000101010010000111000100110010100001011110001100000010010101110000111000101111110111000000000000000000000000000 +72.9725 26.289592 +73.9803 4.136163 +74.9643 19.99739 +88.9674 1.597126 +115.991 8.681984 +130.0429 0.593247 +158.9967 100 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04422400002113136 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0433 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0386 0.107959 +175.0327 0.415307 +202.0433 100 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034291999952529295 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.0973 +# NumPeaks = 28 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +50.0036 2.823698 +55.0189 1.537758 +56.9805 9.289492 +57.9757 21.990328 +58.9962 13.0394 +60.9753 3.645665 +64.0068 1.52558 +64.0193 3.889064 +65.0146 8.078704 +65.9986 100 +70.9836 39.802142 +71.9915 5.770585 +72.9993 32.699804 +74.9911 19.627045 +82.0299 22.02334 +83.0139 25.228366 +92.0506 0.722897 +99.9864 1.315061 +101.0397 6.084381 +102.0348 1.081615 +115.0554 1.430893 +116.0505 1.525072 +133.0118 0.780305 +140.0506 5.129276 +142.0665 1.463387 +144.0457 0.946761 +169.0409 3.983061 +172.0225 1.75494 + +# SampleName = Pyridate +# InChI = InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +# InChIKey = JTZCTMAVMHRNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047343999938220804 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.1242 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010010000000000000001000001100000110110000100111000111110101101111111000010011000111101001011111101111111000000000000000000000000000 +55.0542 0.13373 +57.0699 7.210439 +68.0131 0.112865 +69.0699 1.874643 +71.0855 8.288072 +77.0385 0.197018 +104.049 0.19649 +111.1169 0.218358 +145.1046 0.625786 +207.032 100 +319.1573 0.79416 +351.1301 0.110523 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023796000050424482 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1922 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +423.1552 0.225218 +441.1653 93.071191 +458.1917 100 +473.1924 0.179033 + +# SampleName = Pyridate +# InChI = InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +# InChIKey = JTZCTMAVMHRNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047343999938220804 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.1242 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010010000000000000001000001100000110110000100111000111110101101111111000010011000111101001011111101111111000000000000000000000000000 +50.0151 0.700774 +51.0229 1.179431 +53.0022 2.201342 +53.0386 11.262447 +53.9975 0.794595 +55.0179 0.551825 +55.0543 3.572857 +57.0699 28.141875 +61.0107 0.45056 +61.9792 8.154785 +68.0131 82.271897 +69.0699 6.414588 +71.0855 5.796033 +75.9948 0.397767 +77.0385 16.936355 +81.0336 1.484791 +81.0699 0.110291 +91.0543 0.449521 +94.0413 0.905725 +95.0492 43.279804 +103.9898 13.673923 +104.0495 100 +105.0448 23.629231 +106.0418 0.148458 +109.0649 0.170467 +115.0543 2.902802 +116.0495 2.909847 +116.0621 0.59432 +117.0573 0.717953 +118.065 0.697054 +125.0154 0.483769 +126.0465 14.158224 +138.0105 4.708297 +140.0262 2.411244 +143.0605 3.895772 +144.0444 0.989357 +144.0684 1.418408 +152.0262 0.525353 +161.0153 4.898335 +171.0553 1.462302 +179.0371 11.383773 +205.0164 0.867604 +207.0322 83.962762 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023796000050424482 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1922 +# NumPeaks = 392 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +53.0022 1.249378 +53.0386 1.095036 +54.0338 0.13114 +55.0178 2.162573 +55.0416 0.613302 +55.0541 0.196221 +56.0494 1.831821 +58.0651 12.498224 +65.0385 2.520964 +66.0337 0.11464 +67.0416 0.160062 +67.0541 0.509059 +68.0494 2.330109 +68.997 2.170481 +69.0333 0.685659 +70.065 6.949212 +71.0126 0.437112 +72.0443 1.925962 +74.0599 0.249153 +77.0021 0.414564 +77.0384 0.588547 +78.0463 0.171246 +79.0178 0.226731 +79.0541 1.070205 +80.013 3.082006 +80.0494 0.793583 +81.0334 0.687287 +81.0572 0.657304 +81.0698 0.150647 +82.0284 0.106586 +82.065 1.547777 +83.0127 0.390726 +83.0365 0.269138 +84.0443 1.178161 +84.0807 4.629649 +86.0599 0.737972 +89.0383 0.196821 +91.0179 0.431765 +91.0542 1.659726 +93.0335 0.927746 +93.0571 0.263002 +94.0414 0.14359 +94.0651 1.008335 +95.0127 2.419317 +95.049 1.262181 +96.0443 0.627665 +96.0806 0.915964 +98.06 20.41822 +102.0463 2.558662 +103.0541 1.114945 +104.0493 0.468448 +104.0619 1.610945 +105.0334 0.267443 +105.0446 0.534577 +105.0571 0.92428 +105.0697 0.498083 +106.065 1.172956 +107.0125 0.19625 +107.0491 1.17334 +107.0729 0.427554 +108.0442 0.833298 +108.0806 3.175033 +110.0601 0.807312 +115.0541 1.659807 +116.0492 0.241893 +116.0617 0.12172 +117.0572 1.285215 +117.0696 0.430263 +118.041 0.116005 +118.065 1.967377 +119.0126 0.581318 +119.0491 0.223418 +120.0444 0.21575 +120.0807 1.282653 +121.0283 1.706244 +122.0598 0.694654 +123.044 0.243033 +123.0679 0.172665 +124.0391 0.739591 +124.0755 0.210281 +126.0549 1.178518 +127.0541 0.180714 +128.062 0.691144 +129.0698 1.002886 +130.0651 26.531299 +131.0729 58.236679 +132.0443 0.420022 +132.057 0.910563 +132.0806 0.902354 +133.0282 0.502895 +133.0521 1.53961 +133.0647 0.662627 +134.06 2.559916 +135.0438 0.133802 +135.0677 2.194007 +136.0756 2.714689 +137.0233 0.129789 +137.0834 1.205371 +138.0549 0.136252 +139.0387 0.131876 +139.0543 0.5434 +140.0618 0.236236 +141.0698 1.924013 +142.065 0.716596 +143.049 0.276623 +143.0726 0.264878 +143.0854 0.473726 +144.0442 0.436864 +144.057 0.853921 +144.0806 2.181339 +145.0281 0.116815 +145.0522 0.122356 +145.0647 1.115625 +145.0886 0.599561 +146.0599 3.206093 +147.0437 0.954999 +147.0678 0.499096 +148.0756 2.898629 +149.0234 0.880722 +149.0834 0.611706 +150.0548 0.887493 +150.0913 1.6882 +151.0388 0.153139 +152.0339 0.152567 +152.0618 2.00198 +153.018 0.260061 +153.0698 2.967119 +154.0651 0.869646 +154.0773 0.144766 +155.0492 0.438274 +155.0601 0.262284 +155.0727 0.161024 +155.0855 0.642411 +156.0567 0.109463 +156.0809 1.45789 +157.0648 1.162227 +157.0884 0.137903 +158.0599 6.989622 +158.0721 0.680955 +159.0677 17.412359 +160.0391 2.074748 +160.0516 0.92057 +160.0755 5.455704 +161.0596 0.64519 +162.0548 0.180907 +163.0625 0.276826 +164.0702 1.126655 +165.0181 0.753893 +165.0699 3.491651 +165.078 0.4889 +166.0494 0.236115 +166.0651 0.988544 +166.0777 0.224427 +166.086 0.542534 +167.0335 0.964662 +167.049 0.546303 +167.0728 1.38735 +167.0854 0.582646 +168.0568 1.444596 +168.0806 2.201979 +169.0647 2.437479 +170.0599 2.290164 +170.0721 0.133322 +170.0962 0.540264 +171.0437 0.259852 +171.0678 0.67848 +171.0803 0.639273 +172.0392 3.105085 +172.0755 2.372632 +173.0468 0.739948 +173.0591 0.183618 +173.0834 2.458408 +174.0548 16.34021 +174.0914 1.41817 +175.0386 0.19763 +175.0625 0.731532 +176.0628 0.285479 +176.0706 0.618851 +177.0182 0.650091 +177.0696 0.528957 +178.065 0.264277 +178.0776 0.523464 +178.0857 0.442609 +179.0488 0.51067 +179.0852 0.242821 +180.0571 0.456071 +180.0806 2.653895 +181.0647 4.606475 +181.0883 2.239868 +182.0601 0.895986 +182.0726 0.724169 +182.0963 2.854254 +183.0437 0.158359 +183.0676 1.597923 +183.0803 0.225207 +183.1034 0.169072 +184.0519 0.574453 +184.0756 8.770059 +185.0469 0.143336 +185.0595 1.1268 +185.0833 0.533357 +186.0312 0.479071 +186.0548 3.701546 +186.0912 1.738444 +187.0626 100 +188.0704 11.864941 +189.07 0.369545 +189.0782 5.753755 +190.065 0.227115 +190.0862 0.140052 +191.0727 0.518703 +192.0568 0.447383 +192.0805 1.482111 +193.0649 0.920535 +193.0884 0.699434 +194.0599 1.411727 +194.0724 0.557144 +194.0963 2.351915 +195.0437 0.214524 +195.0676 1.11571 +195.0806 0.574655 +195.1043 0.246746 +196.0518 0.426273 +196.0756 8.296857 +196.112 0.683643 +197.0596 3.788854 +197.0834 1.550825 +198.0551 1.3674 +198.0673 0.804317 +198.0911 8.077874 +199.0626 1.174375 +199.0754 0.534521 +199.0989 2.020111 +200.0341 2.428763 +200.0704 3.650179 +200.1065 0.836306 +201.0416 0.465531 +201.0783 6.445157 +202.0497 15.002405 +202.0861 2.43969 +203.0336 0.146789 +203.0575 0.64203 +203.094 0.547691 +204.0808 0.731835 +204.1014 0.135301 +205.0648 0.918198 +205.0886 0.606831 +206.06 0.537622 +206.0965 0.82982 +207.0444 0.264492 +207.0679 1.01737 +207.0805 0.474486 +207.1041 0.50037 +208.0756 5.019049 +208.1116 0.475686 +209.0596 2.119784 +209.0834 4.376622 +210.055 1.598363 +210.067 0.876814 +210.0912 9.323395 +211.0626 1.984429 +211.0749 0.746407 +211.099 3.59577 +212.0705 28.45207 +213.0543 0.635624 +213.0783 4.061849 +214.0499 0.707003 +214.086 2.764674 +214.1221 0.196227 +215.0575 33.631616 +216.0653 0.883739 +216.0808 0.175979 +216.1019 0.261792 +217.0732 3.639719 +218.0446 0.525635 +218.0596 0.264924 +218.096 0.231713 +219.0677 0.482162 +220.0755 3.991626 +221.0598 1.824197 +221.0831 1.158283 +222.0549 1.022889 +222.0673 0.450076 +222.0912 3.617271 +223.0626 1.037143 +223.075 0.538499 +223.0988 1.241613 +224.0705 14.800973 +224.1067 1.540106 +225.0546 0.793739 +225.0781 4.213847 +226.0503 0.878468 +226.0861 16.267248 +227.0574 0.858459 +227.0701 0.729701 +227.0939 10.385788 +228.065 1.505692 +228.1019 1.373986 +229.0732 0.475879 +229.1095 1.106488 +230.081 0.479208 +232.0753 0.670546 +233.0681 1.494478 +233.0833 1.049423 +234.0554 0.272387 +234.067 0.217109 +234.0911 2.057705 +235.0627 0.706463 +235.0746 0.212386 +235.0989 0.59023 +236.0704 9.422539 +237.0543 0.861857 +237.0782 2.795223 +238.086 12.075538 +239.0575 0.653048 +239.0939 6.524995 +240.0652 13.380417 +240.1011 1.741064 +241.049 0.160559 +241.0728 1.436518 +241.1096 0.25052 +242.081 5.998006 +243.0893 0.547475 +244.0759 0.163761 +246.0549 0.187453 +246.0908 0.264925 +247.0995 0.165137 +248.0704 4.621358 +249.0542 0.545094 +249.0779 1.43268 +250.0496 0.604817 +250.086 3.727761 +251.0572 0.492765 +251.0706 0.255406 +251.0937 2.064185 +252.0653 7.056333 +252.1015 1.546924 +253.0733 1.590091 +253.11 0.668166 +254.0576 0.17974 +254.081 3.27109 +255.0883 1.644212 +256.0605 0.239844 +256.0962 0.640572 +257.1047 0.799996 +260.0702 0.738637 +261.0783 0.447339 +262.086 2.180262 +263.0697 0.152385 +263.0938 0.54513 +264.0654 6.667893 +264.1018 0.636919 +265.0728 1.457985 +266.081 4.162923 +267.0885 2.47849 +268.0602 71.483484 +269.0678 0.234123 +269.1045 0.200714 +270.0762 1.081194 +270.112 0.41343 +272.1277 0.634745 +274.0857 0.127014 +276.0653 3.844812 +276.1019 0.218638 +277.0731 1.037519 +277.0963 0.165542 +278.0578 0.145898 +278.0809 2.189567 +279.0885 1.114873 +280.0601 0.654197 +280.0967 1.082252 +281.1042 0.74948 +282.0757 0.743704 +283.0837 14.973236 +285.0996 0.209981 +286.0701 0.251221 +288.0656 0.196063 +290.0814 0.757483 +291.0894 0.186881 +292.06 1.690398 +292.0963 0.430076 +293.0679 0.498524 +294.0757 5.878609 +296.0913 0.168605 +304.0598 0.50199 +305.0678 0.180613 +306.076 0.242025 +308.0916 0.190676 +319.1079 0.250558 +321.0633 0.153602 +322.0711 1.742088 +332.055 0.550447 + +# SampleName = 1-(Methoxymethyl)-1H-benzotriazole +# InChI = InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 +# InChIKey = QEIXBXXKTUNWDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0818 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000100001010110010010000001111100110001000111100101001110111000100000011000101000101001011110111111000000000000000000000000000 +51.0228 0.10277 +53.0386 0.371839 +77.0385 0.847932 +79.0542 0.344789 +91.0543 0.121539 +93.0574 0.595901 +95.0491 0.955971 +104.0495 15.921065 +105.0448 0.568938 +106.0652 0.713781 +108.0808 0.249653 +109.0647 0.116885 +118.0652 0.201619 +120.0445 0.670909 +121.0523 3.748187 +132.0557 35.483933 +134.0713 100 +136.0757 0.345437 +164.082 59.360446 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034291999952529295 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.0973 +# NumPeaks = 13 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +50.0036 4.747157 +55.0189 1.719017 +56.9804 15.102368 +57.9757 15.409269 +58.9961 3.82042 +60.9755 4.201325 +64.0067 4.439042 +64.0193 0.81954 +65.0146 9.506806 +65.9986 100 +70.9836 17.327829 +72.9993 3.504081 +83.0137 1.08651 + +# SampleName = Pyridate +# InChI = InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +# InChIKey = JTZCTMAVMHRNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047343999938220804 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.1242 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010010000000000000001000001100000110110000100111000111110101101111111000010011000111101001011111101111111000000000000000000000000000 +57.0699 2.37605 +68.013 0.156329 +69.0699 0.158961 +71.0855 3.610737 +77.0384 0.242934 +145.1046 0.482869 +207.032 100 +319.1574 12.849765 +351.1294 46.454187 + +# SampleName = Pyridate +# InChI = InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +# InChIKey = JTZCTMAVMHRNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047343999938220804 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.1242 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010010000000000000001000001100000110110000100111000111110101101111111000010011000111101001011111101111111000000000000000000000000000 +53.0022 0.230656 +53.0386 0.102973 +55.0543 0.416331 +57.0699 10.537363 +67.9893 0.116194 +68.013 0.987189 +69.0699 3.070927 +71.0855 8.038544 +77.0386 0.315653 +95.0492 0.297815 +103.9898 0.507465 +104.0495 5.34534 +105.0447 0.168972 +161.0152 0.247891 +179.0371 0.851797 +207.0321 100 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023796000050424482 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1922 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +58.065 0.239772 +84.0807 0.230944 +98.0599 0.311597 +126.0548 0.489731 +154.0497 3.403157 +194.0812 0.106463 +210.0758 0.142975 +215.0572 0.142857 +220.0603 0.122241 +230.081 0.385031 +283.083 0.353804 +288.1226 0.24092 +298.1073 0.642294 +300.1225 0.50825 +312.1222 0.175124 +316.119 0.137175 +324.1228 0.614727 +328.1167 0.137441 +337.094 0.935893 +340.1173 0.375178 +345.1816 0.107607 +350.1015 0.277669 +352.1178 8.875037 +353.0891 0.527573 +367.1652 0.609509 +368.113 0.735024 +369.1794 0.138451 +378.0971 0.232984 +380.1124 0.310406 +380.1365 0.595403 +381.084 0.129797 +395.16 2.755938 +396.1076 2.069828 +408.1311 1.071735 +413.1705 1.149777 +414.1187 0.201981 +423.155 8.679048 +441.1652 100 +458.1912 0.314254 +473.1905 0.205609 + +# SampleName = Ceftazidime +# InChI = InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 +# InChIKey = ORFOPKXBNMVMKC-RDTXWAMCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0150440000652452 +# MSLevel = MS2 +# IonizedPrecursorMass = 547.1064 +# NumPeaks = 163 +# MolecularFingerPrint = 000000010010000000000001000000000001000000101010110010000000000011000011011111111010100110110111111111001100010100001011111101100010100111110111110111111111111111111000000000000000000000000000 +53.0387 0.562142 +59.0492 33.026628 +59.9903 2.779228 +60.9981 0.39182 +65.0386 0.23892 +68.0494 2.357368 +68.9793 0.388494 +69.0448 0.360246 +71.9903 1.336637 +72.998 0.411607 +78.034 0.4478 +80.0495 31.748742 +81.0336 0.534854 +81.0448 0.400947 +81.0575 0.252167 +85.0107 16.947377 +86.006 0.68635 +87.044 2.907519 +90.0008 0.595785 +93.0446 0.313578 +93.0573 0.405085 +95.0605 2.856288 +96.0445 3.01473 +97.0107 25.221877 +98.0059 1.361449 +99.0011 2.946594 +99.0139 0.339184 +99.985 0.571509 +100.0216 0.402905 +100.9929 0.639349 +105.0447 3.851671 +106.0288 3.128167 +106.0526 2.893127 +107.0367 1.197076 +107.0604 19.575812 +108.0445 1.363407 +108.0683 11.442887 +109.0761 1.220391 +110.0059 1.560204 +110.0348 0.339886 +111.0138 5.896791 +112.0216 66.11415 +113.0168 0.394868 +113.0295 1.744955 +114.0121 4.946154 +114.0371 2.525602 +114.9961 1.100673 +116.0277 4.487473 +119.0607 0.454635 +121.0398 1.337339 +122.0058 2.98456 +123.0554 1.299262 +124.0216 15.074981 +125.0043 18.255766 +126.0121 61.256658 +126.9959 0.334824 +127.0198 2.347853 +128.0278 1.160218 +130.0322 1.012399 +132.0226 2.70069 +133.0395 0.52061 +134.0474 1.484973 +137.017 2.417984 +138.0009 0.347387 +138.0124 0.563897 +138.0297 1.388829 +139.0324 44.549309 +140.0164 100 +141.048 38.755166 +142.0071 77.346495 +142.9735 0.990413 +144.0227 23.525641 +145.0066 0.822105 +146.0706 0.310105 +149.0168 0.422396 +151.0327 2.973272 +151.0501 2.8336 +152.0154 8.197458 +152.0403 0.469729 +153.0229 5.493775 +154.0069 3.740709 +154.0308 0.485489 +156.0114 1.547197 +158.0271 4.368309 +163.0325 1.923665 +165.0118 3.439694 +165.0353 0.428197 +166.0195 0.422285 +166.0307 1.300296 +167.0273 99.594841 +168.0113 1.945354 +169.0178 1.691802 +171.0335 0.320007 +173.0822 0.403663 +175.0327 0.473424 +176.0279 2.320547 +178.0433 1.510007 +179.0021 0.719143 +180.01 2.363686 +181.0066 1.777397 +181.0179 19.908197 +182.002 9.909878 +182.0256 9.026103 +183.0335 2.484162 +185.0378 2.429587 +185.0824 0.624311 +188.0279 1.601754 +189.0356 1.310716 +190.0195 1.751052 +190.0433 2.376378 +191.0274 5.307213 +191.0357 0.312137 +191.0394 0.349715 +192.0225 0.357549 +193.0176 1.589949 +197.0126 40.019436 +198.02 1.28777 +200.0278 0.290188 +201.9738 1.402574 +203.0381 2.216717 +204.0466 0.542669 +205.0308 0.636874 +205.0541 1.944024 +207.0048 1.873893 +207.9999 1.215311 +209.0128 5.086251 +210.0036 0.343766 +210.0204 1.834485 +211.0173 3.994243 +211.0255 0.435846 +216.0215 0.336265 +216.0462 1.72502 +217.0543 5.682553 +218.0384 4.077732 +218.0481 0.49493 +219.0464 0.337706 +222.0153 1.256288 +225.9975 2.162806 +230.0494 2.844482 +231.0575 4.308486 +231.9998 2.426538 +232.0412 3.546979 +232.0652 8.670181 +233.0495 2.050792 +234.9996 5.533884 +237.0258 0.617419 +243.0335 0.554918 +243.0574 0.66782 +244.0416 1.310605 +244.0652 9.191123 +245.049 9.861658 +247.0104 2.099899 +248.0185 2.055023 +249.0263 13.958438 +250.0101 4.677379 +260.0192 0.411958 +260.0599 2.76055 +264.0369 1.6012 +265.0211 0.56301 +276.0372 1.415082 +277.0211 10.490348 +283.0496 0.467753 +292.0318 0.533118 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007052000000840053 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9574 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +343.933 0.379517 +358.9572 100 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.040948000048501854 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.9428 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +196.9577 0.260009 +211.9809 0.106103 +356.9428 100 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04760000001624576 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0455 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +65.0383 0.129608 +80.0494 0.175052 +108.0443 0.483195 +136.0396 0.119962 +164.0453 100 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007052000000840053 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9574 +# NumPeaks = 239 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +50.0151 0.464318 +51.0229 0.402928 +52.0181 1.232753 +53.0022 0.479372 +54.0338 0.578176 +55.0178 0.118281 +57.9871 0.15032 +58.9951 0.130438 +59.9664 0.567799 +59.9902 0.202805 +60.9839 0.213016 +61.9792 3.943431 +62.0151 0.408215 +63.0229 2.137174 +64.0182 9.605603 +65.026 0.512053 +65.0386 0.21129 +66.0338 0.744303 +68.0131 0.598697 +68.9793 1.992124 +69.9746 0.477088 +69.9872 0.491976 +71.9901 0.197912 +72.9839 4.982165 +73.9792 0.457083 +74.015 1.156907 +75.0103 0.554121 +75.0229 1.879359 +76.0181 11.515599 +77.0259 0.942003 +78.0338 7.505365 +78.9403 2.3504 +79.0179 0.125008 +80.0131 0.354338 +80.9793 0.13216 +81.9871 0.900198 +82.0287 2.024403 +82.9949 0.972452 +83.0365 0.441637 +83.9903 1.043846 +84.9839 1.252181 +85.9695 1.41943 +85.9792 2.451567 +86.9996 0.373436 +87.9948 0.369516 +88.0181 0.497961 +89.026 0.454888 +90.0105 6.757299 +90.0339 3.23506 +91.0291 12.668984 +92.0369 6.978267 +92.0494 0.529103 +92.9793 0.729102 +93.9746 0.117302 +93.9872 1.338021 +94.9824 0.111268 +94.9951 0.143123 +95.0493 0.196007 +95.9901 0.910668 +96.0028 0.439719 +96.0444 0.153087 +96.9839 2.894262 +97.9793 0.167325 +99.0228 0.122337 +99.9948 15.362722 +101.0135 0.162301 +102.0338 1.060701 +102.0465 0.444572 +102.9403 0.367506 +103.0291 5.622739 +103.0416 0.83887 +104.0368 1.230954 +104.0495 0.345966 +105.0447 0.189939 +105.9512 0.136982 +107.9902 10.119209 +108.9839 1.179313 +108.9981 3.756229 +109.979 0.130049 +110.0059 0.556459 +111.0001 0.19195 +111.9948 8.360219 +113.0026 2.20646 +113.0386 0.12611 +113.9742 1.614538 +115.0542 0.399775 +116.0368 0.905232 +116.9561 2.390746 +117.0448 1.519121 +118.0053 0.755005 +118.0525 1.975784 +119.9903 2.662508 +120.0444 0.606042 +120.9981 3.276575 +121.0397 0.592909 +123.0229 0.204069 +123.9949 2.142173 +124.0308 0.19952 +125.0027 2.134912 +125.0386 2.534149 +126.0464 10.558738 +127.0058 75.096936 +127.9897 0.810912 +128.0495 0.355376 +128.956 8.290933 +129.0101 1.406471 +129.0447 1.009523 +130.0055 2.502256 +130.0401 1.651705 +130.0525 1.219845 +131.0604 0.437459 +131.9846 0.552489 +135.0011 8.408543 +136.0079 3.778783 +136.0217 0.202086 +136.0267 0.195668 +136.9902 0.181663 +138.0105 3.329334 +138.0342 0.366379 +139.0058 19.731966 +139.9899 1.417072 +140.0495 7.988063 +142.0055 0.598286 +143.0011 0.121351 +143.0491 0.711204 +143.967 14.425909 +145.0164 0.886292 +145.0509 0.499474 +146.9667 0.571425 +147.0012 1.01671 +147.055 0.133329 +148.009 37.762045 +149.0154 0.676047 +149.998 0.652266 +150.034 0.481769 +151.0417 8.797871 +152.0137 0.675171 +152.0495 5.085408 +153.012 0.673389 +153.0214 3.410167 +153.0448 0.527045 +153.0573 7.945821 +154.0402 0.179498 +155.0005 1.233279 +155.9669 7.835461 +157.0107 0.433914 +157.0522 0.528087 +158.9996 0.555426 +160.0075 13.810562 +161.0027 0.604153 +161.0152 2.525769 +162.0105 0.447021 +162.0424 0.198559 +163.0324 13.383801 +164.0036 0.872557 +164.0497 0.163978 +165.0215 2.745185 +165.0447 0.594301 +166.0525 0.501017 +167.0364 0.151169 +167.0604 0.644022 +168.0445 0.929541 +169.0102 0.131163 +169.9686 1.161462 +170.0601 6.11587 +170.9778 100 +173.0154 0.574683 +174.0105 3.464601 +176.0023 1.488691 +176.0371 0.208842 +177.0104 0.128386 +177.0446 0.566748 +178.0526 2.644824 +179.0258 1.28526 +179.0493 0.686137 +179.0604 8.54037 +180.0444 12.490984 +180.0556 2.227264 +181.0521 1.580116 +182.9778 1.231993 +183.0138 2.989775 +184.0216 3.045294 +185.0027 1.609719 +185.0161 0.154344 +185.0474 0.151312 +186.0105 3.135325 +187.0183 6.491398 +188.0262 9.711587 +189.0102 19.237165 +189.0213 5.252836 +190.0053 0.403742 +191.9794 0.476072 +193.9685 1.703209 +194.006 0.555472 +194.0477 1.1609 +194.9765 0.186673 +195.0554 3.45503 +195.9841 1.403833 +196.9935 0.506188 +198.0551 0.504891 +198.9725 3.180325 +200.0024 0.781908 +202.0053 0.203188 +202.0292 1.194525 +203.0131 1.539541 +204.0213 2.921929 +206.0473 0.977379 +207.0554 4.296784 +209.0167 0.216184 +210.0245 1.200177 +211.0325 20.52724 +212.0165 8.281835 +213.0213 3.647152 +214.0055 13.5242 +215.0132 7.953729 +216.0212 5.31325 +216.9745 0.180882 +218.9903 0.778236 +219.9747 0.994399 +220.016 0.357809 +220.9923 0.1193 +221.9873 0.610195 +222.9712 1.685263 +223.9789 0.870547 +229.0164 1.398719 +233.9635 0.785378 +237.0118 0.49847 +238.02 0.764556 +239.0274 6.616482 +241.0164 4.365721 +242.0241 48.880644 +244.9938 1.021884 +245.9776 5.967267 +248.9976 0.116016 +249.9821 0.918706 +250.9899 3.906269 +272.9884 2.06532 +273.9962 3.138108 +275.985 2.013123 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04760000001624576 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0455 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +52.0181 0.120488 +53.0386 1.665548 +63.0229 1.037474 +65.0386 11.633017 +66.0338 0.117243 +67.0178 0.145782 +68.0131 0.81572 +68.0494 0.275972 +78.0337 0.241489 +80.0494 23.277667 +81.0335 1.510693 +90.0338 5.354522 +92.0495 2.878244 +96.0443 0.230068 +106.0287 2.130156 +107.0367 0.248775 +108.0443 23.791857 +109.0285 0.19036 +118.0287 2.177409 +118.0399 3.403848 +119.0127 0.119175 +119.0475 0.113748 +120.0556 1.571899 +124.0393 1.562442 +136.0393 2.92048 +146.0349 0.570334 +164.0454 100 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.0000000467443897E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0309 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0036 14.962693 +64.0193 1.825638 +88.0192 0.204458 +90.0349 59.507339 +91.0301 0.552108 +118.0411 100 +162.031 1.497888 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007052000000840053 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9574 +# NumPeaks = 210 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +50.0151 10.414829 +51.0103 1.129299 +51.023 4.31961 +52.0182 16.068419 +53.0022 4.314967 +53.0386 1.041281 +53.9975 0.295039 +54.0338 0.305595 +55.0179 3.355182 +56.9794 1.176777 +57.9872 1.627582 +58.9949 0.175483 +59.9664 4.282778 +59.9903 2.741341 +60.984 2.903454 +61.0073 3.920273 +61.9792 34.294469 +62.0151 14.852561 +63.0229 33.865307 +64.0182 61.520074 +65.0022 3.029018 +65.026 10.686608 +65.0386 1.367846 +66.01 0.375158 +66.0212 0.779137 +66.0339 1.658669 +66.0464 0.854302 +67.029 1.295213 +67.0415 0.718748 +68.0131 2.922134 +68.9793 19.309185 +69.9746 5.955203 +69.9872 3.707826 +71.9902 0.978 +72.9839 29.477857 +73.9792 3.457182 +74.0151 24.252097 +75.0103 23.283166 +75.0229 34.538498 +76.0181 100 +76.0307 8.539692 +77.0021 1.424217 +77.0259 6.82626 +77.0385 2.139162 +78.0338 36.418874 +78.9403 13.454909 +79.0178 1.033315 +80.0131 0.453434 +80.037 0.270633 +80.9793 2.51882 +81.0335 1.059409 +81.9872 5.989789 +82.0287 2.800049 +82.9824 1.096054 +82.9949 0.378457 +83.0366 0.166373 +83.9762 0.74394 +83.9902 3.415454 +84.9839 11.247443 +85.9695 3.938214 +85.9792 21.582543 +85.9917 1.432962 +86.0151 2.3216 +87.0229 4.471324 +87.9948 1.831723 +88.0182 6.290966 +88.0307 2.094989 +89.026 2.017108 +89.0386 2.469272 +90.0105 5.387977 +90.0338 9.046175 +91.0291 12.230394 +91.0417 1.906885 +92.0369 10.614546 +92.9794 15.275035 +93.9746 1.825814 +93.9872 10.779188 +94.9824 0.889967 +94.9951 1.485025 +95.0491 4.435809 +95.9902 2.139883 +96.0029 0.361272 +96.0443 0.794362 +96.984 7.084438 +97.9791 0.864725 +97.9934 3.062263 +98.0151 13.184519 +99.0229 34.875636 +99.9948 19.725674 +100.0182 4.55322 +100.0308 3.591752 +101.0022 0.888077 +101.0135 0.639841 +101.0386 1.662339 +102.0338 1.835563 +102.0464 2.77191 +102.9404 2.83502 +103.0291 5.691459 +103.0417 0.796928 +104.0368 1.043896 +104.0494 1.025997 +105.0447 2.348443 +105.9513 1.462544 +106.9824 0.749035 +107.9902 6.166174 +108.984 1.907614 +108.9981 3.216479 +109.9792 0.827175 +110.9997 0.218477 +111.0229 1.219403 +111.9948 5.97699 +112.0183 1.259192 +112.0308 1.010059 +113.0026 0.78292 +113.0385 11.443483 +113.9742 0.799962 +114.0339 2.369906 +114.0465 0.286488 +115.0415 0.312885 +115.0543 3.66625 +116.037 0.344486 +116.956 0.991751 +117.0446 0.443219 +118.0054 0.846841 +118.0414 0.224104 +118.0525 1.752849 +119.0492 1.085676 +119.9903 4.907643 +120.9981 4.412575 +121.0396 0.759483 +122.0151 3.634535 +122.9996 0.897537 +123.0104 1.897899 +123.0229 7.107874 +123.9949 0.42196 +124.0182 5.758682 +124.0308 8.434535 +125.0386 24.055815 +126.0464 65.159791 +127.0057 8.35062 +127.0417 3.310646 +127.99 0.196775 +128.0495 0.285273 +128.956 5.532581 +129.0101 0.399465 +129.0446 3.589198 +129.9512 0.302934 +130.0053 0.97467 +130.04 1.364433 +131.9848 0.269555 +132.9841 0.438459 +135.0007 1.069206 +136.0075 3.375445 +136.0266 0.246914 +137.0385 2.11017 +138.0105 0.293432 +138.0338 4.48075 +139.0057 4.776015 +139.0416 1.965821 +140.0495 9.829948 +143.0492 5.249637 +143.9668 1.220713 +145.016 0.182069 +147.0003 2.454493 +148.009 16.248413 +149.0152 0.248503 +150.0337 1.320459 +150.0464 0.779994 +151.0417 28.804795 +152.0495 6.685187 +153.0333 0.228482 +153.0447 4.172826 +153.0572 3.363298 +154.0399 1.126242 +155.9667 0.365992 +156.0024 0.261188 +157.0523 2.511396 +158.9997 0.758951 +160.0074 14.592243 +161.0025 1.012916 +161.0154 0.405348 +162.0339 0.877226 +163.0056 0.278551 +163.0326 0.227089 +164.0496 0.277591 +165.0446 0.450967 +166.0524 0.319777 +167.0365 0.401324 +168.0446 1.653249 +169.052 0.210521 +169.9683 0.353082 +170.06 6.046667 +170.9778 2.117525 +170.9996 0.760729 +174.0106 3.470153 +176.0021 0.238984 +176.0364 0.205214 +177.0446 0.217445 +178.0401 0.225603 +178.0524 1.441558 +179.0603 1.940625 +180.0445 1.328376 +180.0554 0.854708 +183.0135 2.310128 +186.0111 0.226602 +187.0184 0.264395 +189.0214 0.752564 +195.0548 0.344486 +204.0203 0.265379 +214.0054 1.116268 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04760000001624576 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0455 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0151 0.729078 +51.0229 0.647312 +52.0182 1.189526 +53.0386 26.733922 +53.9974 0.104396 +54.0338 1.743077 +55.0178 0.87614 +62.015 0.565759 +63.0229 27.349186 +64.0181 1.025313 +65.0386 66.088335 +66.0338 0.751357 +67.0178 0.918693 +68.0131 7.793928 +68.0494 0.643703 +68.9971 0.117367 +78.0338 3.756344 +79.0179 0.109035 +79.0417 0.822467 +80.0494 100 +81.0335 19.84387 +82.0287 0.112908 +90.0339 33.358309 +91.0179 0.280641 +91.0416 1.643088 +92.0495 5.746346 +93.0335 0.11148 +94.0289 0.12298 +96.0443 2.309675 +106.0287 6.546641 +107.0365 1.268802 +108.0444 51.097155 +109.0284 0.502399 +118.0287 6.809392 +118.0399 20.328702 +119.0128 0.578763 +119.0478 3.142066 +120.0556 3.082081 +124.0393 4.048132 +136.0393 2.413142 +136.0505 0.657744 +146.0348 1.151551 +146.046 0.50444 +151.0377 0.710722 +164.0454 31.810587 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.0000000467443897E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0309 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0036 100 +61.0084 0.228338 +62.0037 0.172393 +63.0241 0.343878 +64.0193 8.437464 +65.0034 0.669193 +65.0146 0.201847 +65.9986 0.314833 +88.0193 1.182342 +89.0034 0.297223 +90.0349 20.775059 +91.0303 0.18367 +118.0412 5.869681 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0399 100 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012283999993201178 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0349 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +57.0211 1.109644 +58.0401 0.426811 +86.0348 100 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +50.0151 0.969134 +51.0229 2.607692 +53.0386 9.337517 +54.0339 0.430544 +55.0179 0.917535 +56.0495 1.15071 +65.0386 9.87088 +66.0464 0.430255 +67.0542 0.570589 +68.0495 0.265529 +77.0385 14.876163 +78.0464 4.048557 +79.0542 65.90599 +80.0495 1.745318 +81.0335 0.432763 +89.0385 1.360286 +90.0466 1.953223 +91.0543 88.27288 +92.0495 1.016261 +92.0621 1.074505 +93.0573 1.965662 +93.07 3.671865 +94.0652 1.969946 +95.0492 32.416394 +96.0446 0.347082 +102.0464 1.493498 +103.0542 41.092584 +104.0494 2.913708 +104.0621 3.232224 +105.0448 19.614354 +105.0699 67.405309 +106.0651 23.797363 +106.0776 3.911812 +107.0729 3.842738 +107.0855 2.667784 +108.0805 0.316207 +109.0649 1.449362 +110.06 0.383681 +115.0542 22.656072 +116.0496 0.346376 +116.0621 3.608113 +117.0573 100 +117.0698 11.118266 +118.0651 40.209141 +119.0604 1.679322 +119.073 8.7739 +119.0856 2.382349 +120.0808 24.92745 +121.0887 3.512311 +128.0496 0.515656 +128.0621 4.158542 +129.0575 0.370636 +129.0699 0.505259 +130.0652 81.206465 +131.073 9.275358 +131.0855 0.499077 +132.0808 89.627991 +133.0521 1.349218 +133.0886 9.294478 +134.06 10.45462 +134.0964 50.525441 +135.0678 3.322625 +142.0652 0.540485 +143.073 3.227442 +144.0808 83.813764 +145.0886 11.388589 +146.0602 1.252879 +146.0963 3.191457 +148.0757 9.00081 +148.1121 4.910271 +149.0834 2.219606 +150.0916 0.958916 +155.0606 0.959956 +158.0966 1.224365 +160.1121 1.108635 +164.107 0.45956 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +50.0151 0.131741 +51.0229 0.452805 +53.0386 0.906615 +56.0495 1.483581 +65.0385 0.299198 +67.0543 0.175889 +77.0385 1.876896 +78.0463 0.283417 +79.0542 16.606478 +89.0382 0.143148 +91.0543 22.18009 +92.0619 0.142545 +93.0572 0.234935 +93.0699 1.614261 +94.0651 0.181165 +95.0492 3.107316 +102.0464 0.176316 +103.0542 9.320209 +104.0495 0.119119 +104.0621 1.254735 +105.0699 44.803157 +106.0651 9.143348 +106.0777 7.539969 +107.073 1.925276 +107.0855 5.1339 +108.0809 0.13208 +109.0648 0.762299 +115.0543 3.657018 +116.062 1.775278 +117.0573 13.487906 +117.0698 3.955684 +118.0651 24.826228 +118.0775 1.437338 +119.0604 0.752568 +119.073 2.276427 +119.0856 5.347805 +120.0808 12.510367 +121.0886 8.59016 +121.1011 0.76311 +122.0964 0.61056 +123.0805 0.881989 +128.0621 1.874482 +129.0698 1.064276 +130.0652 36.443164 +131.073 6.660596 +131.0855 2.861724 +132.0808 100 +133.0886 31.923309 +134.0964 68.723913 +135.0678 3.232165 +135.1042 0.74388 +143.073 0.64191 +143.0853 0.486848 +144.0808 28.829098 +145.0887 39.94111 +146.06 0.555116 +146.0964 6.93132 +147.104 1.141213 +148.1121 39.724221 +149.0834 2.807611 +150.0914 4.404105 +158.0965 1.246669 +159.1043 0.547202 +160.1121 22.042714 +161.084 0.195619 +161.12 0.182142 +162.1278 2.887519 +164.107 3.291892 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035715999985086455 +# MSLevel = MS2 +# IonizedPrecursorMass = 84.0203 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +66.0097 6.986914 +84.0203 100 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035715999985086455 +# MSLevel = MS2 +# IonizedPrecursorMass = 84.0203 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +66.0097 19.037327 +84.0203 100 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.035715999985086455 +# MSLevel = MS2 +# IonizedPrecursorMass = 84.0203 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +66.0097 7.037443 +84.0203 100 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.040948000048501854 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.9428 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +57.9757 2.176463 +130.0172 0.137887 +160.9568 0.514521 +165.9939 3.095676 +167.002 0.126772 +179.0017 0.873231 +196.9581 100 +211.9817 5.436155 +274.9789 0.13647 +305.9427 0.316851 +310.9555 0.101713 +341.9193 3.781542 +356.942 0.147426 + +# SampleName = Crotetamide +# InChI = InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+ +# InChIKey = LSAMUAYPDHUBQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1754 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010100100000110000011010001100000001011101001000010000001000000101001100000110001111011110010000000000000000000000000000 +69.0332 3.553853 +86.0964 19.272206 +154.1225 50.058176 +182.1175 100 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +51.0227 0.141215 +53.0385 0.24108 +56.0495 2.059524 +63.0229 0.110107 +65.0384 0.216337 +68.0495 0.143692 +77.0385 0.519895 +79.0542 5.897276 +91.0542 9.390912 +93.0573 0.272214 +93.0701 0.803957 +95.049 0.808086 +103.0542 3.331944 +104.0619 0.271429 +105.0699 30.192579 +106.0652 3.162944 +106.0777 5.64942 +107.0729 1.353755 +107.0855 6.949086 +109.0649 0.44624 +115.0543 1.306378 +116.0622 1.193377 +117.0573 4.790455 +117.0699 2.428795 +118.0651 16.321591 +119.073 2.281986 +119.0856 8.766578 +120.0808 7.468235 +121.0886 12.615978 +121.1011 0.871509 +122.0965 1.297176 +123.0805 1.265284 +128.0621 1.7196 +129.0699 0.769015 +130.0652 18.627003 +131.073 7.526094 +131.0856 2.693581 +132.0808 78.482464 +133.0886 56.058281 +134.0964 75.447966 +135.0677 1.464784 +135.1042 2.049329 +136.1124 0.119946 +143.073 0.194188 +143.0854 1.01275 +144.0808 14.683818 +145.0887 56.263082 +146.0965 10.864163 +147.0679 0.119834 +147.1043 1.880156 +148.1121 100 +149.0835 0.791681 +150.0914 8.415021 +155.0604 0.126745 +158.0966 1.579372 +159.1043 0.495057 +160.1121 66.406933 +161.0837 1.090116 +161.1199 0.909286 +162.1277 11.212951 +164.1071 5.198141 +165.1148 0.168982 +178.1226 2.105614 +192.1374 0.786911 +206.1177 1.766322 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 +# InChIKey = BLJRIMJGRPQVNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012372000014693185 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.1642 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +53.0022 2.631525 +53.0135 0.429416 +53.9975 0.179418 +54.0339 1.542285 +55.0291 1.32742 +55.0543 0.341356 +56.0495 100 +57.0335 3.19311 +57.0699 26.628411 +57.9746 0.424938 +57.9872 0.268274 +58.0652 4.078061 +58.9823 0.208155 +58.995 3.541367 +59.9903 14.928405 +61.0107 0.210719 +62.0059 2.751801 +67.0291 0.368919 +67.0417 0.744822 +67.9893 0.737524 +68.0369 1.294296 +68.0495 1.486541 +69.0447 53.414457 +70.0288 0.400114 +70.0525 2.86177 +70.0652 0.606725 +71.0603 0.312051 +71.9903 3.887012 +72.0443 0.419258 +73.9695 2.533136 +74.0059 50.122625 +74.06 44.683666 +74.9774 0.33374 +75.0012 0.765613 +75.9852 0.449746 +76.0215 0.328529 +81.0447 0.266804 +83.0604 0.25207 +84.0319 0.313495 +84.0444 0.298817 +84.9856 2.453283 +85.0397 1.0319 +85.9695 7.047171 +86.0059 0.934976 +86.0601 3.787218 +87.9852 0.865747 +88.0758 0.293747 +95.024 0.196883 +95.0605 0.425755 +99.0012 2.718913 +101.0169 4.027227 +102.0009 0.403883 +110.0475 0.187634 +111.0555 0.230695 +112.0633 0.375064 +113.0346 1.860084 +113.071 21.835645 +117.0116 0.186401 +118.007 0.742833 +126.0119 0.319298 +126.9961 0.363987 +127.9914 2.658825 +130.007 1.351449 +144.0227 9.191106 +145.0068 1.251568 +145.0431 0.955072 +146.002 0.228244 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +55.0189 6.719801 +57.0346 5.431031 +71.0139 0.296772 +85.0295 3.392164 +88.0405 0.226222 +89.0245 2.166238 +90.0349 0.365602 +106.0426 0.231767 +114.0349 2.722313 +115.0428 1.733846 +116.0507 2.472904 +120.0819 2.624594 +121.0659 4.653586 +128.0504 0.507382 +129.0584 10.176843 +130.0662 100 +131.0376 4.980899 +143.0741 5.314867 +144.0819 18.78762 +145.0533 3.197931 +146.0613 7.12072 +158.0611 8.012705 +161.0482 0.841398 +175.0639 1.17936 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +55.0189 0.719323 +57.0346 8.863328 +58.006 0.865789 +66.035 0.212364 +69.0347 0.42563 +71.014 1.435178 +72.9932 0.445871 +85.0295 33.721754 +87.0451 0.337835 +88.0404 2.53487 +89.0245 12.02352 +105.0711 0.109324 +116.0505 0.777683 +120.0819 23.31911 +121.0659 23.712369 +129.0584 1.038071 +130.0662 100 +131.0377 0.449234 +132.0818 2.606571 +142.0662 0.611955 +143.074 2.293722 +144.0819 37.236348 +145.0534 1.276061 +146.0612 12.100418 +146.0976 13.059291 +148.0769 1.13647 +148.1133 2.213745 +156.0819 0.137833 +158.0611 10.213993 +160.0768 0.221907 +170.0976 0.572462 +172.0768 0.218265 +174.0924 6.164477 +175.0638 0.463575 +176.0717 1.098385 +177.0792 0.123 +192.103 4.529715 + +# SampleName = 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester +# InChI = InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3 +# InChIKey = MWKVXOJATACCCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1281 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000001000010001000010000001000010000010000111100001000000101101000011101111010001000011000001110001011111101111111000000000000000000000000000 +53.0388 0.997874 +65.0386 0.634544 +75.0229 3.942294 +77.0385 12.426078 +79.0543 0.104956 +81.0335 0.775264 +89.0385 1.269511 +91.0542 1.962573 +95.0491 19.690819 +101.0386 1.518243 +103.0541 0.86401 +104.0495 2.498532 +105.0335 14.048766 +105.0447 13.943862 +115.0542 0.500619 +116.0493 0.944574 +117.0572 0.582439 +119.0491 1.125642 +120.0445 0.146022 +126.0335 0.156317 +127.0541 0.234767 +128.0494 3.013472 +128.0621 0.619947 +129.0447 3.988328 +130.04 0.724079 +139.0538 0.27367 +144.0441 0.110473 +145.0647 0.26049 +146.0601 0.638371 +150.0463 2.297837 +151.0541 13.049244 +152.062 8.811257 +153.0698 1.101372 +155.0602 1.154767 +164.0618 0.593396 +165.0698 11.164493 +166.0776 0.565722 +167.0727 1.237914 +169.0647 26.343389 +175.0542 2.012462 +176.062 92.218951 +177.0575 7.433695 +177.0697 16.034169 +178.0649 2.7883 +178.0776 42.188319 +179.0602 8.004753 +179.0721 1.189689 +179.0854 2.3797 +180.0809 0.206935 +181.0642 0.336763 +189.0698 3.485363 +190.0649 1.152189 +190.0776 2.326866 +191.0854 3.620257 +192.0805 1.847691 +193.0649 2.313287 +193.0884 2.13042 +194.0598 0.673527 +194.0727 0.137116 +195.0804 0.518257 +196.0756 0.511434 +201.0572 5.234672 +202.0651 11.069419 +203.0728 100 +204.0807 40.185816 +205.0653 0.260185 +205.0759 0.991615 +205.0886 0.216952 +206.0962 0.190134 +207.0805 3.720819 +217.0885 0.231516 +218.0962 0.17182 +220.0757 8.814448 +232.0757 1.359699 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034839999983660164 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.9791 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +57.9757 18.581452 +63.9447 1.685242 +90.0349 0.243882 +102.0349 8.094926 +134.007 67.64013 +164.9711 0.545325 +165.9791 100 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.040948000048501854 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.9428 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +57.9757 11.453316 +65.9985 0.518688 +102.0223 0.133294 +113.0147 0.20551 +130.0172 0.542765 +136.9911 0.148629 +152.9862 0.853517 +160.9567 1.006188 +165.9939 2.731761 +167.0016 0.154631 +179.0018 0.929394 +196.9582 100 +211.9817 0.745784 +341.9192 0.125839 + +# SampleName = Ceftazidime +# InChI = InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 +# InChIKey = ORFOPKXBNMVMKC-RDTXWAMCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0150440000652452 +# MSLevel = MS2 +# IonizedPrecursorMass = 547.1064 +# NumPeaks = 49 +# MolecularFingerPrint = 000000010010000000000001000000000001000000101010110010000000000011000011011111111010100110110111111111001100010100001011111101100010100111110111110111111111111111111000000000000000000000000000 +59.0492 0.516917 +80.0495 1.635699 +107.0604 0.341887 +109.076 0.293904 +112.0215 1.721147 +126.0114 0.770565 +139.0323 3.192534 +140.0163 0.397215 +140.0399 0.177662 +141.0479 4.935109 +142.0064 2.075433 +144.0228 0.178149 +151.0323 0.112991 +152.04 0.148926 +158.0267 0.115286 +167.0273 12.036918 +181.0177 0.432631 +182.0255 1.135278 +183.0334 0.122225 +185.0378 0.347333 +195.0337 0.104786 +197.0123 0.564017 +199.028 0.318064 +210.0207 1.195965 +211.0169 0.157022 +217.0542 0.120713 +232.0652 0.603344 +233.0491 0.520159 +237.0257 0.107504 +243.0571 0.14476 +244.0648 0.601896 +245.0489 0.371047 +249.0263 3.814834 +260.0601 0.149204 +264.0371 0.956587 +265.0212 0.617897 +274.0221 0.111557 +276.0373 2.266605 +277.0212 16.265983 +283.0495 1.087109 +292.0319 1.58095 +310.0426 7.637277 +313.06 9.33507 +321.0347 5.064993 +368.0847 6.789971 +396.0796 63.218228 +424.0746 13.24485 +440.0694 26.178985 +468.0645 100 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017159999998739295 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9936 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +50.0151 14.037534 +51.023 13.050906 +52.0182 1.241755 +53.0022 6.647496 +53.0386 12.159724 +53.9975 1.413204 +54.01 0.240726 +54.0465 0.563272 +55.0179 1.533652 +57.9872 9.599709 +59.9665 0.487474 +59.9903 0.656671 +61.0073 0.900127 +62.0151 5.099513 +63.023 40.738608 +64.0182 18.999113 +64.0307 3.585958 +65.0386 91.648074 +66.0339 0.643382 +66.0464 9.46985 +67.0417 0.585839 +68.9794 100 +70.995 0.826846 +74.0151 1.132028 +75.0229 1.446548 +76.0181 0.638394 +76.0307 0.530615 +77.0386 22.688358 +78.0085 0.180885 +78.0464 0.205955 +80.0495 21.148527 +80.9794 2.18595 +81.0335 1.070265 +81.9872 32.592141 +82.9949 1.071128 +83.9903 0.198465 +84.0029 1.94663 +90.0339 13.954893 +91.0417 7.41661 +92.0495 0.230917 +92.9794 10.373941 +93.9747 0.734402 +94.0413 0.170929 +96.0028 0.448575 +96.0445 0.16751 +97.0107 1.37222 +103.0417 0.152588 +105.0448 12.91608 +106.995 4.197746 +108.0028 42.8199 +109.0107 14.721312 +110.0185 0.755976 +132.9982 1.252385 +134.0059 1.075304 +135.0138 3.775503 +136.0216 2.643976 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.040948000048501854 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.9428 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +50.0036 0.336982 +57.9757 36.849249 +65.9986 8.267345 +74.0037 0.126257 +85.9803 0.801042 +89.0146 0.229431 +102.0224 0.395278 +113.0145 0.438543 +117.0097 0.120158 +124.9801 0.228987 +130.0173 1.257039 +136.9912 0.246244 +152.9862 5.171009 +160.9568 1.451643 +160.9816 0.262468 +165.994 2.219228 +179.0019 1.293329 +196.9583 100 +211.982 0.193069 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034839999983660164 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.9791 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +57.9755 0.486816 +102.0349 0.115412 +134.007 1.621844 +165.979 100 + +# SampleName = NOA407475 +# InChI = InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3 +# InChIKey = JDTUGRDKAOPKRI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014348000036079611 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0415 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000000001000000010000000001011011010111101001001110100100111110100101011110000010000110011000101000101101011110111111000000000000000000000000000 +54.0339 0.878477 +55.0291 0.450257 +57.0448 21.898108 +58.995 1.096749 +59.9665 2.508115 +60.984 0.167965 +61.9792 5.068282 +67.0417 0.129133 +68.9793 0.949411 +69.0447 0.328891 +69.9872 0.60956 +70.995 100 +71.9903 0.166214 +72.0028 2.25178 +78.9404 8.184149 +86.0059 0.184669 +87.9949 10.963296 +95.9903 0.675936 +96.9981 0.331272 +98.006 14.779287 +104.9561 0.317748 +119.967 5.339158 +131.967 90.374566 +132.9748 23.217949 +133.9826 0.172029 +149.9776 0.347557 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018803999978445063 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1322 +# NumPeaks = 6 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +171.043 0.507093 +173.0963 0.115214 +199.0753 100 +256.0968 10.490002 +371.1424 0.300258 +415.1323 2.783821 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04897999991726465 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9891 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +61.9791 0.20371 +73.0195 0.392341 +74.0036 5.698452 +83.0239 0.159538 +89.0509 1.194353 +92.0306 7.526582 +99.0427 0.327143 +101.0132 0.276835 +102.0106 0.375192 +108.0009 0.253154 +111.9948 0.288144 +119.0239 0.165582 +127.0057 0.612302 +127.9898 0.85648 +133.9557 0.181213 +136.99 2.220658 +139.0057 1.774221 +145.0164 0.16924 +145.9558 3.772864 +146.0003 1.366647 +149.0395 4.845054 +155.0006 18.659283 +157.9559 10.743316 +160.9669 0.824427 +163.9664 11.904546 +170.9954 0.194253 +172.9668 17.084437 +173.9508 1.365592 +173.9746 9.88407 +175.9665 1.654096 +178.0166 58.79785 +179.0244 0.20088 +180.0324 0.41358 +182.0111 1.052524 +186.9824 45.785347 +188.9619 0.301738 +190.9772 1.576785 +198.9461 28.41141 +200.9616 1.189717 +201.9697 0.241934 +202.957 0.277292 +204.9566 0.20061 +209.9864 0.518114 +212.0021 0.952566 +213.9933 22.586114 +215.0011 1.048041 +215.9729 0.388295 +216.9391 0.56229 +216.9566 0.158979 +217.9683 0.141576 +218.9524 0.637403 +221.0225 0.563302 +222.0297 0.427201 +223.0381 3.33811 +226.9647 0.550807 +230.9958 0.271123 +232.0084 5.974573 +239.9728 0.625833 +240.9805 0.605165 +241.9884 0.661065 +242.9595 0.227645 +245.9632 14.23549 +246.971 3.362538 +252.0204 0.242305 +253.0287 0.236152 +256.9992 3.482124 +258.007 9.691288 +259.0194 0.749238 +267.9916 0.730008 +271.0193 18.010613 +272.0271 6.79909 +273.0349 100 +274.0425 0.654691 +274.9892 0.314241 +279.985 45.687471 +286.9896 15.250624 +287.9973 2.656496 +289.0299 3.296331 +294.9961 0.341722 +302.9845 0.204275 +303.0458 0.694651 +303.9926 0.173718 +305.0068 0.256876 +306.9959 40.23328 +308.0037 19.992911 +309.0117 0.327013 +318.986 0.56038 +321.0115 0.394038 +322.9907 0.903678 +325.0061 1.095906 +336.9924 5.316136 +340.9841 0.704502 +352.0205 0.42114 +366.983 1.3814 +386.9894 0.912068 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034839999983660164 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.9791 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +57.9754 0.441293 +134.007 1.597426 +165.9791 100 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 +# InChIKey = BLJRIMJGRPQVNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012372000014693185 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.1642 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +57.07 0.360644 +74.0598 0.569294 +130.1226 0.190332 +244.0744 0.403125 +261.1017 10.165436 +317.1642 100 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 +# InChIKey = BLJRIMJGRPQVNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012372000014693185 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.1642 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +52.0182 1.663214 +53.0023 32.432242 +53.0134 6.030278 +53.9974 11.95396 +54.0339 10.730584 +55.0291 12.032704 +56.0495 100 +57.0335 1.901039 +57.0699 10.751061 +57.9746 18.253637 +57.9871 2.742435 +58.065 5.742773 +58.9823 2.254078 +58.995 14.020605 +59.9903 46.08737 +62.0059 2.200218 +67.029 2.946456 +67.0416 1.9733 +67.9891 6.258834 +68.0129 1.696523 +68.0368 1.890816 +68.0495 2.014793 +69.0447 72.558462 +70.0288 1.942648 +71.9903 8.128441 +73.9696 10.521242 +74.0059 29.29001 +74.06 10.115559 +74.9773 1.637891 +75.9851 1.444384 +78.0086 2.495659 +80.0492 1.988108 +84.9854 5.23476 +85.9695 17.787596 + +# SampleName = Betamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 +# InChIKey = UREBDLICKHMUKA-DVTGEIKXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +77.0233 0.159136 +91.0065 0.52062 +95.049 1.073912 +95.0853 0.931127 +97.0647 0.512408 +107.0854 1.714689 +109.0648 0.452027 +109.1011 1.082623 +111.0804 0.380807 +113.0596 0.184941 +115.0753 1.785689 +119.0854 0.70177 +121.0646 0.915588 +121.1011 0.745895 +123.0803 1.542254 +123.1166 0.157675 +125.0598 0.833597 +125.096 0.513635 +131.0856 0.503466 +133.0645 0.170645 +133.101 0.643018 +135.0802 2.696094 +137.0596 0.212825 +137.0959 1.643617 +139.0754 0.138268 +145.0646 0.118671 +145.1008 0.130681 +147.0803 9.977097 +149.096 2.155267 +151.0753 0.477212 +151.1115 0.586973 +153.0908 5.060662 +155.0701 0.652838 +159.0803 1.46265 +161.0959 3.090429 +163.0749 0.388086 +165.0908 0.734503 +167.1065 2.005322 +169.0646 0.405582 +169.0857 1.012675 +171.0801 4.864404 +173.0958 4.352195 +175.1116 0.403715 +177.0907 3.271896 +179.1064 0.434283 +183.0802 0.170251 +185.0959 4.238673 +187.0751 2.250334 +187.1114 1.217337 +189.0909 0.392319 +191.1066 0.222322 +193.0855 0.143121 +195.1012 2.132691 +197.0956 1.824172 +199.1112 2.184475 +201.0904 0.24088 +201.1269 0.224236 +203.1064 1.41833 +209.0957 0.391182 +211.1115 2.815343 +213.0904 0.437959 +213.1113 0.111579 +213.127 1.981349 +215.1064 5.3213 +221.0957 0.978638 +223.1115 1.659893 +225.1271 2.239681 +227.106 0.215279 +227.1427 0.616582 +235.1116 2.155179 +237.1271 7.818806 +239.1063 1.078505 +239.1427 2.134693 +241.1219 0.734969 +241.1581 0.473717 +249.0933 0.109841 +249.1272 0.652328 +251.1428 0.751259 +253.1219 2.147425 +253.1584 1.801038 +255.1375 1.593975 +257.1329 0.114264 +261.1265 0.994871 +262.1347 0.110818 +263.1427 2.487007 +265.1223 0.238181 +265.1582 0.872293 +267.1377 2.090088 +267.1742 0.992842 +269.1899 1.006156 +273.1264 0.16849 +275.1428 3.495394 +277.1218 0.454469 +277.1584 7.233171 +278.1663 1.113722 +279.174 28.709182 +281.1534 0.666421 +281.1892 1.312296 +283.1683 0.165934 +289.1584 2.772473 +291.1741 10.624618 +293.153 1.200263 +295.1333 1.277072 +295.1688 6.891673 +296.1773 0.166257 +297.1658 0.386393 +297.1845 4.705378 +301.1584 5.446169 +307.1689 6.213153 +309.1845 14.768649 +311.1637 10.699989 +319.169 21.829505 +325.1794 6.544083 +327.1758 0.336973 +327.1949 4.48397 +337.1795 38.130127 +339.1752 0.600193 +343.1903 0.752444 +355.1901 100 +357.1854 0.694886 +373.2007 87.57565 +375.1968 0.810842 +393.2069 13.721473 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +85.0284 0.101065 +91.0542 0.976059 +95.0491 0.38801 +107.0491 3.092771 +111.044 1.263371 +119.0491 5.991179 +120.0567 0.228361 +121.0283 0.202338 +123.044 0.218214 +135.044 19.36543 +136.0516 0.243855 +141.0698 0.193645 +145.0648 0.659248 +157.0648 0.127295 +159.0801 0.279523 +165.0697 0.455327 +169.0646 0.106279 +171.0439 0.139928 +173.0599 0.102749 +183.0804 1.831987 +187.0753 0.395872 +193.0645 0.516741 +201.0905 0.422945 +211.0753 3.455768 +229.0857 100 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +63.0228 0.25595 +65.0386 6.796209 +67.0542 1.517642 +68.9971 6.882039 +71.0127 0.601905 +77.0385 1.722446 +78.0464 0.159553 +79.0542 11.671292 +80.0621 0.245757 +81.0335 5.117375 +83.0491 0.127063 +89.0386 1.018077 +90.0464 0.134744 +91.0542 52.403685 +92.062 0.916503 +93.0334 0.180006 +93.0699 0.32645 +94.0412 0.748545 +95.0491 19.848093 +103.0542 1.264056 +105.0336 0.572966 +105.0447 3.132454 +105.07 1.333841 +106.041 0.101393 +107.0491 100 +108.057 0.213212 +109.0284 2.915817 +110.0362 1.317716 +111.044 2.490285 +115.0542 6.994748 +116.062 0.648766 +117.0334 0.370146 +117.0698 1.550852 +118.0413 0.781298 +119.0491 7.276093 +120.057 15.697906 +121.0284 6.832634 +121.0394 0.821661 +121.0648 0.361678 +123.044 3.463858 +127.0542 0.467277 +128.062 2.545361 +129.0698 3.681646 +131.0492 2.239779 +131.0856 0.468514 +132.057 0.200924 +133.0649 0.674305 +134.0361 0.139021 +135.044 4.345629 +136.0518 3.670455 +137.0231 0.179605 +139.054 0.538709 +140.0619 0.473601 +141.0697 5.285224 +144.057 2.261788 +145.0648 4.180957 +147.0442 0.79236 +152.062 2.733519 +153.0699 11.839174 +154.0777 3.872309 +155.0604 1.333967 +155.0855 5.63387 +157.0647 1.998509 +158.073 0.761619 +159.0808 0.597128 +160.0518 0.562213 +161.0598 0.368225 +163.0536 0.101665 +164.0618 1.145566 +165.0698 44.270309 +166.0783 0.682146 +167.0857 0.116793 +168.0568 4.658776 +169.0646 1.075697 +171.044 0.204732 +171.0551 0.118096 +171.0803 0.161457 +173.0596 0.513569 +181.0646 7.337785 +182.0728 3.386186 +183.0804 3.537563 +185.0597 0.491674 +186.0682 0.137193 +187.0752 0.137885 +192.0569 0.153391 +193.0651 0.633764 +193.0758 0.357519 +194.0725 1.310667 +195.0809 0.143398 +196.0514 0.34423 +197.0593 0.7395 +199.0749 0.689514 +210.0676 2.148233 +211.0753 1.253178 +212.0831 0.484389 +213.0549 0.369105 +227.0702 0.356564 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.1118 +# NumPeaks = 93 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +50.0151 3.372265 +51.0229 3.397237 +52.0182 0.177922 +53.0386 34.707221 +54.0339 1.089393 +55.0179 1.278958 +55.0542 1.889883 +56.0495 0.235793 +57.9872 0.20797 +58.995 9.392318 +59.0491 0.488194 +59.9664 0.24739 +59.9902 0.103108 +62.0059 1.146931 +65.0387 0.956169 +67.0542 0.164394 +68.0131 0.446536 +68.0495 0.215398 +68.9971 0.133962 +69.0447 1.267453 +70.0651 26.884729 +71.0491 1.404711 +72.0807 0.227161 +73.0106 0.133556 +74.0058 0.139298 +75.0263 0.692711 +77.0385 31.876123 +78.0339 0.194369 +78.0463 0.988477 +79.0291 0.141817 +79.0544 0.184065 +80.0369 0.196362 +80.0494 1.112909 +81.0335 2.401329 +81.0447 4.860531 +81.0573 0.764425 +82.0651 0.221398 +85.0106 4.840593 +86.0058 0.182113 +87.0263 79.662647 +89.0386 8.425758 +90.0338 0.153029 +91.0542 3.618066 +93.0448 0.208387 +93.0696 0.133514 +94.0413 1.360364 +94.0651 0.578972 +95.0492 78.598694 +96.0444 0.143531 +98.06 1.547376 +99.0263 0.226756 +99.0441 0.700377 +102.0464 0.486222 +103.0542 25.764589 +104.0495 2.818703 +105.0448 45.225555 +107.0477 0.114629 +109.0396 0.181601 +109.0649 0.223488 +112.0215 0.5527 +113.0293 0.677132 +114.0373 100 +115.0542 0.807726 +116.0495 32.215082 +117.0574 1.350562 +118.0651 4.340042 +119.0492 0.195873 +119.0605 0.208564 +128.0495 10.245223 +129.0448 0.42459 +129.0573 0.54883 +130.0652 14.854907 +131.073 0.119611 +133.0762 0.604682 +134.0599 0.135378 +140.0497 0.188876 +142.0321 1.084087 +142.0527 1.095279 +142.0652 4.693095 +143.0604 0.562014 +143.0731 0.138472 +144.0444 35.713117 +145.0759 0.217025 +146.06 6.253861 +154.065 0.133621 +155.0603 1.367217 +156.068 0.63608 +157.0761 0.196883 +160.0427 0.545497 +169.0763 0.81097 +170.0602 0.501954 +188.0706 0.233708 +196.0869 0.160718 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042931999985285074 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2177 +# NumPeaks = 233 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +55.0179 1.506231 +55.0543 1.819932 +61.0284 8.338395 +65.0386 1.280843 +67.0543 17.175958 +69.0335 9.705474 +69.0699 9.164573 +71.0492 2.870037 +73.045 1.328576 +77.0383 2.003186 +79.0543 28.089189 +81.0335 4.579692 +81.0699 24.115096 +83.0492 24.618447 +91.0542 47.24533 +93.0699 48.578068 +95.0492 19.694241 +95.0856 24.47384 +97.0649 52.397048 +99.0441 5.974036 +101.0234 6.108458 +101.0398 31.494459 +103.0388 1.583919 +103.0544 5.763711 +105.07 85.35184 +107.0492 11.835968 +107.0856 32.13653 +108.0569 1.3106 +109.0449 1.302462 +109.0649 23.073557 +109.1012 4.918035 +111.0441 2.367081 +111.0805 2.410883 +115.0391 3.059289 +115.054 8.056152 +116.062 4.154382 +117.0699 27.725838 +119.0856 58.331081 +121.0649 79.979937 +121.1013 8.290466 +123.0604 6.811813 +123.0805 54.041431 +125.0397 1.509438 +125.0596 4.092447 +128.0621 22.292935 +129.07 30.949323 +130.0777 4.402609 +131.0856 51.302412 +133.0648 14.413423 +133.1012 33.76247 +134.0727 1.206377 +135.0805 32.702404 +135.1168 2.526083 +137.0596 6.5928 +137.0761 1.809715 +137.0959 7.988814 +139.0753 2.103888 +141.0697 18.758923 +142.0779 18.951505 +143.0857 100 +144.0568 1.158983 +144.0933 1.698112 +145.0649 15.891976 +145.1013 46.039297 +146.0728 2.184079 +147.0805 47.911608 +147.1168 4.749604 +148.0883 2.159273 +149.0963 9.947841 +151.0917 0.961319 +152.062 1.111832 +153.0701 7.253657 +153.0911 1.964868 +154.0777 7.224788 +155.0856 44.941481 +156.0935 8.778137 +157.0648 5.601017 +157.1012 52.808401 +158.0726 4.042703 +158.1096 1.975641 +159.0805 36.645514 +159.117 16.719877 +160.0883 4.96901 +161.0961 44.436262 +162.1037 1.108047 +163.0756 7.533613 +163.0914 5.056379 +163.1118 31.032082 +165.0701 13.808494 +165.0913 1.100973 +165.1073 2.176728 +166.0782 12.019243 +167.0856 24.045409 +168.0934 12.946949 +169.1011 50.518174 +170.0723 3.016901 +170.1089 5.344567 +171.0802 18.180153 +171.1169 20.000977 +172.1249 1.354883 +173.0961 36.833004 +173.1322 3.887494 +174.1043 1.916384 +175.0752 1.507215 +175.1117 16.381962 +177.0907 1.545295 +178.0777 5.242317 +179.0857 18.042478 +180.0934 11.159208 +181.1018 96.075592 +182.0731 1.503292 +182.1091 16.597119 +183.0805 11.535053 +183.1169 39.608038 +184.0882 3.998928 +184.1247 4.289235 +185.0961 20.024267 +185.1324 14.311355 +186.1035 1.368341 +186.1401 1.686513 +187.0753 1.824169 +187.1118 13.599833 +187.1477 1.246264 +189.091 17.985955 +189.1271 4.864329 +191.0858 6.685795 +192.0933 10.274194 +193.1013 22.444524 +194.1088 9.201987 +195.0803 5.397314 +195.1167 38.884738 +196.0883 5.531546 +196.1243 11.013654 +197.0959 15.685808 +197.1323 47.108835 +198.1034 1.215749 +199.1115 24.583975 +199.1479 11.056508 +201.091 5.396409 +201.127 6.767312 +203.0857 4.652073 +203.1064 2.111838 +204.0935 2.920213 +205.1011 14.963665 +206.1091 28.514335 +207.0804 1.461726 +207.1169 23.683331 +208.1248 8.446468 +209.0963 9.75552 +209.1324 24.519175 +210.1037 5.356525 +210.1402 1.188907 +211.1119 23.818714 +211.1481 16.081334 +212.1193 1.806149 +213.0913 1.350047 +213.127 11.361702 +213.1634 1.921877 +215.0857 1.764749 +215.1433 4.756686 +217.1008 9.486901 +218.1088 7.392151 +219.1167 13.552179 +220.1244 2.136469 +221.0962 2.214572 +221.1324 25.399519 +222.1037 5.063618 +222.1407 1.994089 +223.1116 9.980716 +223.1482 15.271583 +224.1198 12.77088 +224.1559 2.521168 +225.1273 16.472505 +225.1636 9.346125 +226.1351 6.54157 +227.1065 1.67052 +227.1429 6.234715 +229.1223 4.868873 +230.1088 2.513352 +231.1169 6.472269 +232.1243 9.270669 +233.1325 7.703636 +234.1046 1.498379 +234.1404 1.134749 +235.1115 4.577313 +235.1477 4.750452 +236.1196 2.50233 +237.1274 14.569202 +237.1637 9.039658 +238.1352 4.174525 +238.172 1.399451 +239.1429 31.459739 +240.1504 4.071455 +241.1219 1.67862 +241.1586 16.445279 +242.1666 1.968234 +243.138 9.076706 +245.1326 1.694865 +246.14 3.939807 +247.1482 8.011954 +249.127 8.013685 +249.1632 1.42428 +250.1348 6.855698 +251.1433 16.685597 +251.1795 1.430292 +253.1584 6.0673 +255.138 2.166657 +255.1743 2.543611 +257.153 4.472429 +258.1612 8.931653 +259.1122 1.255991 +261.1641 4.006601 +263.1426 4.373766 +264.1506 1.226499 +265.1587 14.764647 +266.1665 6.160028 +267.1384 2.259308 +267.1742 8.350643 +269.1533 18.216909 +270.1611 1.666343 +274.1354 1.794318 +279.1376 2.366747 +279.1741 1.995805 +281.1541 1.159457 +283.1691 5.962391 +284.1772 9.843464 +285.1486 1.671529 +289.159 1.754554 +292.147 1.208904 +299.1644 1.835677 +307.1697 1.887201 +310.1566 1.727996 +325.1797 1.555982 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04897999991726465 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9891 +# NumPeaks = 152 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +52.018 0.556014 +53.0022 0.188101 +56.0369 0.205753 +58.0087 0.296137 +58.0162 0.186897 +60.9839 0.177642 +61.9792 13.454081 +62.9632 0.424576 +64.0182 0.725565 +66.0338 0.186458 +66.9745 0.270572 +67.0178 0.181572 +67.029 0.856815 +68.0131 1.568795 +72.9839 4.862978 +73.0195 0.295578 +74.0036 4.054883 +75.0102 3.879598 +76.0181 7.264534 +77.0133 0.251525 +77.0259 0.180938 +78.0338 0.37564 +78.9848 0.242988 +80.0131 0.167182 +82.0287 0.424238 +82.9449 3.022879 +83.9761 0.365828 +84.9839 9.290564 +85.9792 1.755046 +86.9632 0.868315 +86.987 0.273002 +87.9949 0.62466 +89.0385 0.168414 +90.0105 0.531831 +90.0338 0.171535 +91.0291 0.421276 +92.0131 2.537302 +92.0306 4.240607 +92.0368 0.233107 +96.9841 0.158495 +97.9792 4.393698 +99.0427 2.075696 +99.9948 3.807477 +100.0054 0.733937 +101.0134 16.290963 +101.9742 0.289859 +102.0105 0.33246 +103.029 5.528052 +105.0447 0.69857 +106.945 1.547327 +108.9712 0.224069 +109.9792 100 +110.987 0.823112 +111.9948 16.614045 +112.9901 0.818454 +113.9741 0.498118 +114.982 0.257152 +115.9898 0.371577 +117.0081 0.31672 +117.0447 0.203016 +117.0573 0.821273 +118.0398 0.325105 +118.945 1.964925 +119.0239 1.798177 +120.9606 0.210758 +121.0396 1.656687 +123.9948 0.881828 +124.9901 0.359627 +125.0151 0.198493 +125.998 0.42226 +126.0104 0.204783 +126.9819 0.165501 +127.0057 0.859435 +127.9897 16.51698 +128.9976 0.289152 +130.0054 4.5472 +130.9451 0.546749 +132.9481 0.231294 +132.9606 0.476533 +133.9558 0.763935 +135.9715 0.169285 +136.9901 20.478159 +137.9978 1.600629 +139.0057 50.759811 +140.0134 0.640319 +142.0054 0.25482 +143.0476 0.179304 +143.9401 0.386747 +144.0211 0.248295 +144.0555 0.397822 +145.0637 0.101315 +145.9558 37.420991 +146.0003 4.274497 +146.9637 2.613355 +147.9715 4.918718 +149.9508 0.227263 +151.0183 0.680503 +152.0135 0.297605 +152.0262 0.646797 +152.9849 0.759826 +153.0088 1.262684 +153.0213 0.430608 +153.9928 1.278484 +154.0166 12.558525 +155.0006 14.32241 +156.9623 0.100185 +156.9962 0.254536 +157.9558 13.942756 +158.951 0.226549 +158.9636 0.445737 +159.0665 0.270489 +160.9793 0.242511 +161.9505 0.403839 +162.9586 0.241831 +163.9664 32.208051 +164.9849 1.065923 +169.0164 0.291536 +170.951 2.626324 +171.9588 0.635628 +172.9668 7.763177 +173.9508 3.531179 +173.9745 1.308997 +174.9822 0.198563 +175.9664 0.570191 +176.0254 0.298605 +178.0166 0.573888 +178.9535 0.576187 +179.9958 0.232234 +180.0322 1.2231 +181.0037 2.002091 +181.0401 1.656065 +182.0115 49.402234 +184.0073 0.427968 +184.9913 0.821136 +186.9824 0.665062 +187.0617 0.501174 +188.0692 0.441624 +188.9616 1.194042 +190.9572 0.178024 +198.946 2.71506 +200.9614 0.100684 +201.9694 0.339567 +209.0224 0.397815 +212.0022 0.621435 +213.0098 0.241204 +213.9932 0.23491 +218.9521 0.892176 +221.0223 0.319825 +222.0305 0.495822 +223.0381 1.522327 +232.0084 2.313847 +273.035 0.161818 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04897999991726465 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9891 +# NumPeaks = 175 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +51.004 0.124677 +52.0181 0.379187 +61.9792 7.674383 +62.9632 0.448392 +64.0181 0.665466 +66.9746 0.282665 +67.029 0.626802 +68.0131 1.2984 +72.9839 3.061041 +73.0196 0.501389 +73.0322 0.22293 +74.0036 7.000791 +75.0102 0.905002 +76.0181 3.381267 +78.9848 0.342643 +82.0287 0.284469 +82.945 1.488385 +83.0239 0.127743 +83.976 0.265478 +84.9839 6.061542 +85.9792 1.325467 +86.9632 0.440779 +86.9871 0.494419 +87.9948 0.535839 +88.9789 0.333473 +89.0509 0.236596 +90.0105 0.373748 +91.0291 0.398558 +92.0131 1.681498 +92.0306 7.442062 +97.9792 2.108439 +99.0427 4.137771 +99.9948 2.56468 +101.0134 11.582985 +101.9741 0.132001 +102.0105 1.14972 +103.0291 3.020389 +105.0447 0.377469 +106.945 0.821535 +109.9792 61.436335 +110.987 0.471149 +111.9948 9.37894 +112.9902 0.49133 +113.9741 0.389731 +114.9818 0.203851 +115.0058 0.248467 +115.9897 0.428811 +117.0082 0.143243 +117.0573 0.62987 +118.0053 0.278961 +118.0166 0.255785 +118.0399 0.113188 +118.9449 0.973666 +119.024 2.001477 +120.9606 0.230365 +121.0396 1.4195 +122.9996 0.114104 +123.9949 0.574732 +124.9902 0.219915 +125.0028 0.236235 +125.015 0.131684 +125.9979 0.270216 +126.0103 0.101311 +127.0057 1.586584 +127.9898 13.540295 +128.9975 0.277565 +130.0054 3.165142 +130.9449 0.283645 +132.9482 0.319886 +132.9607 0.215198 +133.9558 1.468492 +135.9717 0.467259 +136.9901 36.350705 +137.9979 3.221714 +139.0057 64.357047 +139.9895 0.249239 +140.0134 1.151025 +142.0055 0.265531 +143.0009 0.210461 +143.0479 0.468927 +143.9405 0.13668 +144.0214 0.268013 +144.0556 0.547127 +145.0165 0.344879 +145.9559 66.831117 +146.0003 13.593393 +146.9637 3.977312 +147.9715 5.385999 +149.0395 1.797138 +149.9509 0.354843 +151.0059 0.573627 +151.0182 0.797202 +152.0136 0.593296 +152.0262 1.108379 +152.9848 0.548101 +153.0088 0.732985 +153.0213 0.716525 +153.993 0.72269 +154.0166 3.360805 +155.0006 51.08389 +156.9622 0.123669 +156.9962 0.212878 +157.9559 26.933733 +158.9511 0.299712 +158.9634 0.566211 +159.0664 0.110949 +160.0508 0.110746 +160.0632 0.124239 +160.9669 0.458955 +160.9794 0.329246 +161.9508 0.346514 +162.9588 0.305072 +163.9664 100 +164.9743 0.13123 +164.9849 1.745452 +167.0008 0.227792 +170.9511 5.257415 +170.9956 0.264821 +171.9589 1.173532 +172.9668 19.080193 +173.9508 5.426419 +173.9746 10.029492 +174.9825 0.680008 +175.9664 1.658831 +176.0254 0.365777 +177.0088 0.254045 +178.0166 3.777292 +178.9535 0.664344 +179.0247 0.277112 +179.9957 0.801732 +180.0323 2.686582 +180.9621 0.229835 +181.0037 4.098344 +181.0401 2.795473 +182.0115 75.339112 +182.9996 0.34955 +184.9912 1.086666 +186.9824 9.862178 +187.0614 0.707064 +187.9779 0.478843 +188.0693 1.296021 +188.9616 3.051168 +190.9572 0.288319 +190.9773 0.9877 +191.9613 0.211649 +194.0117 0.102746 +197.962 0.309548 +198.9461 14.333776 +200.9616 1.362674 +206.0117 0.236745 +207.0197 0.271162 +209.0225 0.791372 +212.0023 3.011119 +213.01 0.409986 +213.9932 0.508027 +215.0011 0.222972 +215.9728 0.113773 +216.9566 0.28277 +217.9684 0.439558 +218.9524 3.496653 +221.0226 1.01093 +222.0304 1.579359 +223.0382 11.056593 +232.0084 23.81303 +237.0585 0.14327 +241.988 0.13314 +245.9631 1.233059 +246.0237 0.351984 +246.9713 0.566396 +256.9986 0.850227 +259.019 0.233478 +272.0271 1.403829 +273.0349 6.40603 +274.0427 0.307598 +279.9849 0.133341 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04897999991726465 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9891 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +50.0151 0.772164 +51.0041 0.394392 +51.0103 0.298579 +52.0182 3.207642 +53.0022 0.819636 +53.9975 0.299016 +55.0179 0.211135 +56.0369 0.166075 +58.0088 0.120579 +59.9761 0.87182 +60.984 1.851147 +61.0073 0.781913 +61.9792 27.860963 +62.9632 1.360168 +63.0103 1.097076 +63.0229 1.103121 +64.0182 3.509029 +65.0022 1.614286 +65.026 0.512856 +65.0386 0.152731 +66.01 0.440812 +66.0212 0.266649 +66.0338 0.752969 +66.9745 0.195071 +67.0291 0.741317 +68.013 0.230311 +68.0243 0.476449 +70.9683 0.734734 +71.9761 0.550485 +72.9839 5.300323 +73.9792 0.631758 +74.0038 0.480091 +74.015 0.242037 +75.0103 100 +76.0181 49.794191 +77.0133 1.122179 +77.0259 1.812509 +77.9973 0.314792 +78.0338 1.196095 +81.9371 0.290372 +82.0287 0.273833 +82.9449 3.484573 +83.9761 10.344003 +84.9839 10.977221 +85.9792 4.555178 +86.9632 0.217493 +87.0103 0.444132 +87.9949 0.320931 +88.0182 1.021797 +89.0385 0.894369 +89.9975 1.673547 +90.0105 0.161667 +90.0338 0.217068 +90.0464 0.128056 +91.0053 0.832342 +91.0291 0.462662 +91.0417 0.142193 +92.0369 0.690174 +94.0288 0.318204 +95.9761 0.336911 +96.984 0.502672 +97.9792 6.131953 +98.987 0.137534 +98.9996 0.169532 +99.9949 1.050013 +100.0056 6.109204 +101.0134 5.945907 +103.0291 0.783122 +105.0447 0.212702 +105.9372 0.418292 +106.945 1.697139 +107.9402 0.240795 +108.9714 2.023678 +109.9792 23.071301 +110.9871 0.165618 +111.9948 5.009149 +112.99 0.127989 +118.945 0.917587 +119.024 0.250528 +127.9897 0.836701 +130.0054 0.566513 +139.0057 0.357957 +147.9716 0.128565 +154.0165 0.156846 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 +# InChIKey = BLJRIMJGRPQVNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012372000014693185 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.1642 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +53.0022 0.32515 +56.0495 54.516887 +57.0699 29.750308 +58.0651 1.037333 +58.995 0.324903 +59.9903 2.469065 +62.0059 1.372243 +67.9894 0.142549 +68.0494 0.491701 +69.0447 4.281495 +70.0525 0.666231 +70.0651 0.273109 +71.0604 0.34337 +71.9902 0.988814 +74.0059 17.20078 +74.06 100 +76.0215 0.462262 +85.0396 0.371332 +85.0522 0.298406 +85.9694 0.567696 +86.0059 0.605689 +86.06 6.131957 +87.9851 0.435546 +88.0217 0.123687 +88.0757 0.567403 +95.0605 0.274301 +99.0011 1.078356 +101.0168 2.280536 +102.0009 0.288097 +102.9961 0.369534 +104.0165 0.791983 +111.0553 0.329964 +112.063 0.232583 +113.0709 36.344025 +114.9961 0.505171 +116.0275 0.105616 +118.0321 0.846598 +126.0121 0.110343 +126.9961 1.465399 +127.0324 0.293202 +127.0501 0.250489 +127.9914 1.48657 +128.0277 0.274182 +128.9994 0.133495 +130.0071 0.714018 +132.0113 0.438468 +138.066 0.101589 +142.0071 0.294363 +143.0274 0.142882 +144.0226 41.753372 +145.0066 2.13272 +145.043 7.364935 +154.0613 0.308818 +158.0384 0.393079 +158.0927 0.119644 +159.0223 2.369213 +160.0176 0.285621 +167.0689 0.621961 +168.0227 0.104613 +170.0383 2.505434 +172.054 1.468754 +186.0334 0.141866 +188.0488 21.720819 +200.0489 0.31354 +244.0751 1.933108 + +# SampleName = NOA407475 +# InChI = InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3 +# InChIKey = JDTUGRDKAOPKRI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014348000036079611 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0415 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000000001000000010000000001011011010111101001001110100100111110100101011110000010000110011000101000101101011110111111000000000000000000000000000 +55.0291 0.152934 +57.0447 10.14012 +59.9665 0.183192 +61.9792 0.48591 +68.9792 0.248546 +69.0447 0.244814 +70.995 28.990426 +72.0028 0.196827 +78.9403 1.826517 +87.9949 2.742823 +95.9902 0.297561 +98.0059 1.562647 +100.0215 0.135501 +113.0167 0.149472 +119.967 2.265662 +125.0171 0.245451 +131.9669 100 +132.9747 17.189912 +133.9826 0.271708 +138.012 0.149638 +139.0198 0.126252 +149.9775 1.016602 +160.9935 1.696687 +173.9888 0.558501 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 +# InChIKey = BLJRIMJGRPQVNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012372000014693185 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.1642 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +56.0495 12.665005 +57.0699 12.40549 +74.06 100 +86.06 1.326889 +100.0756 0.122754 +104.0165 0.173568 +113.0708 3.369643 +118.0321 0.216129 +130.1227 0.940983 +132.0114 0.182571 +144.0226 4.220338 +145.043 2.223876 +158.0924 0.561843 +159.0223 0.888438 +170.0385 0.208737 +172.0539 1.358319 +175.0534 0.166628 +188.0488 38.387405 +200.0488 1.950508 +214.0644 0.3014 +232.0749 0.117457 +243.0911 2.562471 +244.0751 43.341409 +261.1016 12.214196 +317.1642 0.453404 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007052000000840053 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9574 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +61.9791 0.21068 +64.0181 0.28799 +72.9838 0.18324 +76.018 0.366569 +78.0337 0.431303 +78.9403 0.186172 +82.0286 0.104386 +90.0105 0.197409 +90.0337 0.225193 +91.029 0.471813 +92.0369 0.390489 +96.9838 0.312056 +99.9949 0.529395 +103.0291 0.614807 +107.9902 0.665096 +108.9981 0.390493 +111.9949 0.547958 +113.0025 0.18427 +117.0446 0.395798 +118.0525 0.244665 +119.9903 0.281006 +120.998 0.192266 +121.0395 0.21191 +123.9948 0.736862 +125.0027 0.512878 +127.0057 11.570091 +128.956 1.068525 +129.0099 0.156701 +129.0447 0.272412 +130.0055 0.359108 +130.04 0.355188 +130.0526 0.536368 +135.0011 1.794043 +136.009 0.444613 +136.0217 0.102558 +138.0105 3.119144 +139.0057 7.221959 +139.9896 0.243687 +142.0054 0.222355 +143.0007 0.341227 +143.9669 2.844337 +147.0011 0.290928 +147.0551 0.18872 +148.0089 7.116401 +151.0416 0.177207 +152.0136 0.925191 +153.0117 0.15843 +153.0214 2.528127 +153.0574 0.357854 +155.0007 0.239512 +155.9668 4.902678 +157.0508 0.271495 +160.0073 0.648231 +163.0324 18.407058 +164.0037 0.281501 +165.0214 9.727575 +166.0291 0.217478 +167.0009 0.74684 +170.0598 0.262514 +170.9777 100 +174.0104 0.342648 +178.0524 0.20428 +179.0605 0.501472 +180.0442 1.140229 +181.0517 0.105881 +182.9778 3.434495 +183.0136 0.299034 +184.0217 0.170414 +186.0102 0.243287 +186.973 0.111675 +187.0182 1.596822 +188.0261 3.241097 +189.0101 2.768617 +195.0551 0.474394 +195.9838 0.367331 +196.9935 2.174009 +198.0013 1.486284 +198.9727 29.329932 +202.0294 0.47493 +203.0129 0.342764 +204.0209 0.423341 +207.0551 0.738945 +210.0245 0.49244 +211.0324 13.705461 +212.0164 1.935526 +213.0213 1.522734 +214.0055 2.500906 +214.0292 0.230012 +215.0133 2.014831 +216.0211 5.149928 +218.9906 1.492663 +219.9743 0.861335 +220.9814 0.323392 +220.9916 0.329246 +221.071 0.217565 +221.9871 0.682803 +222.9713 1.463869 +222.9938 0.438131 +223.979 0.391228 +228.0445 0.181048 +229.0168 0.60699 +229.9908 0.437601 +238.0194 1.148764 +239.0273 20.065919 +241.0163 3.62637 +242.0241 47.540303 +244.9935 1.652349 +245.9775 3.412032 +246.0011 1.691821 +247.9658 0.215254 +248.9739 0.393091 +248.9977 0.552229 +249.982 1.01243 +250.9899 18.532624 +255.0318 0.180274 +256.0396 0.102265 +272.9884 3.008479 +273.9961 72.356757 +274.9775 0.178178 +275.9851 10.583556 +276.9931 0.6582 +278.9551 0.189778 +280.97 1.607245 +307.9572 0.746715 +308.9643 0.173242 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007052000000840053 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9574 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +92.0369 0.111817 +118.0524 0.109853 +123.9948 0.164242 +127.0057 0.887176 +128.956 0.111538 +130.0526 0.174739 +135.0012 0.217565 +138.0104 0.842979 +139.0057 1.674984 +143.0006 0.209871 +143.9669 0.281297 +147.0009 0.109517 +148.0089 1.057156 +152.0136 0.421167 +153.0214 0.722151 +155.9668 1.152351 +157.0508 0.104637 +163.0324 9.93355 +165.0214 10.669473 +166.0291 0.148721 +167.0008 0.563885 +170.9777 29.923594 +182.9779 2.662076 +186.9727 0.154781 +188.0259 0.499545 +189.01 0.140523 +196.9935 2.623706 +198.0013 3.280965 +198.9727 33.769592 +211.0324 1.900727 +213.0215 0.39856 +214.0292 0.100736 +216.0211 0.731868 +218.991 0.216753 +221.0712 0.218691 +221.9869 0.359055 +222.9944 0.341384 +229.0165 0.171563 +229.9912 1.069978 +238.0196 0.331289 +239.0273 5.50706 +241.0162 0.641877 +242.0241 16.354107 +244.9935 0.880377 +245.9773 1.065107 +246.0012 1.182301 +248.9973 0.250572 +249.982 0.88377 +250.9899 15.570953 +255.0318 0.219561 +256.0396 0.163147 +257.9643 0.222886 +272.9884 3.093885 +273.996 100 +274.9775 0.121855 +275.9851 7.705313 +276.9928 2.251528 +280.97 2.762902 +291.0091 0.390166 +307.9571 1.781151 +308.965 3.005193 +343.9338 2.087299 + +# SampleName = Tetracycline +# InChI = InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 +# InChIKey = OFVLGDICTFRJMM-WESIUVDSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110011010010001100010100100111111110111110111111111111000000000000000000000000000 +109.0029 0.173801 +154.0497 2.786967 +171.0763 1.274446 +337.0704 0.30775 +365.0673 0.267313 +382.0926 0.345819 +392.1126 0.869781 +410.1235 93.375196 +427.1501 100 +428.1341 37.25109 +445.1607 83.285527 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007052000000840053 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9574 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +163.0323 0.250005 +165.0214 6.957374 +167.0008 0.102798 +196.9934 1.472288 +198.0013 10.871034 +198.9725 1.531556 +213.9961 0.317604 +229.9911 0.968164 +242.0238 1.333349 +250.9899 1.871255 +272.9881 1.226801 +273.9961 27.773329 +275.9848 0.414981 +276.9929 6.737299 +280.97 0.386384 +289.0188 0.232033 +291.0085 0.619357 +307.957 1.226038 +308.9649 6.43514 +311.9617 2.786751 +323.9875 0.210968 +343.9338 100 +358.9573 42.342826 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007052000000840053 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9574 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +139.0055 0.175536 +152.0137 0.167426 +153.0215 0.176383 +155.9668 0.124213 +163.0324 3.62336 +165.0214 11.41303 +166.0291 0.104094 +167.0009 0.287997 +170.9777 2.728196 +182.9778 1.092795 +186.9725 0.104414 +196.9934 2.460351 +198.0013 7.027415 +198.9727 18.811837 +213.9957 0.379621 +222.9947 0.118566 +229.9912 1.594229 +239.027 0.258801 +242.024 6.189895 +244.9933 0.262905 +245.9772 0.126682 +246.0019 0.348196 +248.9974 0.206447 +249.9821 0.521782 +250.9899 11.801733 +255.0317 0.120725 +256.0396 0.134891 +257.9645 0.19465 +272.9883 3.896385 +273.9961 100 +275.9851 3.604926 +276.9929 6.687882 +280.97 2.620459 +291.0086 1.046086 +307.9572 3.11689 +308.965 12.440265 +311.9612 0.275917 +343.9339 32.805783 +358.9573 1.564483 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04897999991726465 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9891 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +74.0034 0.168689 +89.0509 0.154009 +92.0306 1.103344 +136.9901 0.133424 +139.0057 0.11768 +145.9559 0.306696 +149.0395 0.199592 +155.0007 0.150871 +157.9555 0.455478 +172.9666 0.470201 +178.0166 4.373503 +186.9822 0.708224 +198.946 2.426324 +213.9933 3.40469 +216.9389 0.164208 +239.9725 0.11493 +240.9804 0.120321 +241.9881 0.191182 +245.9632 3.398619 +246.971 1.052071 +256.9989 0.466348 +258.0071 0.339863 +267.9914 0.593248 +271.0193 7.08475 +272.0269 0.477457 +273.0349 13.081546 +277.9549 0.113462 +279.9851 7.549787 +286.9897 5.586603 +287.9974 1.053725 +289.0299 7.570546 +294.9955 0.19689 +302.9843 0.171617 +303.0457 1.550319 +303.9923 0.517946 +305.0078 0.141434 +306.9959 100 +308.0037 41.037967 +309.0111 0.361108 +321.0118 0.223702 +322.9908 5.006899 +323.9987 1.095364 +325.0065 2.727626 +333.0013 0.227631 +336.9923 5.987517 +339.0222 0.342702 +340.9837 4.193096 +352.0202 0.606206 +353.9547 0.21161 +366.9831 12.910812 +368.9788 0.669799 +386.9892 57.13857 + +# SampleName = NOA407475 +# InChI = InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3 +# InChIKey = JDTUGRDKAOPKRI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014348000036079611 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0415 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000000001000000010000000001011011010111101001001110100100111110100101011110000010000110011000101000101101011110111111000000000000000000000000000 +57.0445 0.412657 +114.0662 0.25727 +131.9666 2.904915 +160.9935 23.390362 +173.9888 4.77265 +175.0092 0.115028 +217.031 8.673786 +247.0414 100 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04760000001624576 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0455 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +65.0384 0.144798 +80.0493 0.213107 +108.0443 0.486687 +119.0472 0.136426 +136.0395 0.152819 +164.0453 100 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.0000000467443897E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0309 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0036 100 +63.024 0.671872 +64.0193 10.722235 +65.0032 0.836771 +65.0145 0.199904 +88.0192 0.316933 +89.0032 0.174666 +90.0349 85.541634 +91.0301 0.924968 +118.0412 59.668003 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007052000000840053 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9574 +# NumPeaks = 262 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +50.0151 5.829397 +51.0104 0.294038 +51.0229 2.886555 +52.0182 11.268936 +53.0022 4.25839 +53.0386 1.083977 +53.9975 0.271678 +54.0338 1.727626 +55.0179 1.810624 +56.9793 0.798938 +57.9871 1.481868 +58.995 0.430505 +59.9665 4.77807 +59.9903 2.934722 +60.984 1.84878 +61.0073 1.727315 +61.9792 29.623955 +62.0151 6.871105 +63.0229 26.857682 +64.0182 73.038171 +65.0022 1.323888 +65.026 9.561345 +65.0386 1.248446 +66.01 0.492398 +66.0213 0.386432 +66.0338 4.50185 +66.0464 0.976595 +67.0291 1.330245 +67.0416 0.25747 +68.0131 4.403148 +68.9793 20.5318 +69.9746 3.901632 +69.9872 4.757116 +71.9903 1.711838 +72.9839 32.826613 +73.9792 3.914876 +74.015 12.64413 +75.0103 10.061332 +75.0229 25.698134 +76.0181 97.881482 +77.0022 1.169976 +77.0259 8.757728 +77.0385 2.360766 +78.0338 54.713404 +78.9403 15.577964 +80.0131 0.992914 +80.0368 0.30062 +80.9793 1.993579 +81.0335 1.717682 +81.9872 7.265811 +82.0287 7.654988 +82.9824 1.12143 +82.9949 2.528617 +83.0365 1.034286 +83.9761 0.468248 +83.9903 5.339366 +84.9839 14.13091 +85.9695 7.67052 +85.9792 21.906043 +85.9915 1.706859 +86.9997 0.522551 +87.0229 1.095405 +87.9948 2.003954 +88.0182 5.2163 +88.0307 1.289034 +89.026 2.280649 +89.0385 2.177662 +90.0105 21.546814 +90.0339 16.649869 +91.0291 39.29447 +91.0417 2.297493 +92.0369 28.435405 +92.9794 9.297471 +93.9747 1.860446 +93.9872 12.699054 +94.0288 1.237248 +94.9825 0.344796 +94.995 1.486577 +95.0492 4.409941 +95.9902 3.728747 +96.0028 0.522625 +96.0444 1.031601 +96.984 12.127822 +97.9792 1.947238 +97.9937 1.917401 +98.0152 3.434195 +98.9995 1.056828 +99.0229 14.408828 +99.9948 60.494005 +101.0023 0.591951 +101.0135 1.022453 +101.0386 1.169648 +102.0339 3.04884 +102.0465 3.384252 +102.9403 2.500101 +103.0291 15.188453 +103.0416 1.868827 +104.0369 4.186053 +104.0495 1.669569 +105.0448 2.970256 +105.9512 1.389089 +106.9825 0.445764 +107.9902 23.099015 +108.9839 2.437472 +108.9981 11.056478 +109.9793 1.081793 +110.006 0.505023 +110.9998 1.220413 +111.9948 20.344905 +113.0026 3.403846 +113.0386 9.133335 +113.9741 3.569296 +114.0339 1.834412 +114.0464 0.330487 +115.0418 0.486169 +115.0542 5.422757 +116.0371 2.187987 +116.956 4.785009 +117.0448 2.384445 +118.0052 2.49762 +118.0411 0.26292 +118.0525 4.682904 +119.0494 1.025676 +119.9903 7.565751 +120.0446 0.962092 +120.9981 13.890695 +121.0396 1.743238 +122.0152 1.179041 +122.9997 0.380316 +123.0102 0.35781 +123.023 6.984459 +123.9951 2.919555 +124.0182 3.570818 +124.0308 6.084123 +125.0028 3.34243 +125.0386 33.846854 +126.0464 100 +127.0058 77.976754 +127.0416 5.139478 +127.9897 1.837249 +128.0496 1.354691 +128.956 19.322064 +129.0101 2.029686 +129.0447 5.69965 +129.9514 1.111071 +130.0054 3.349893 +130.0399 2.902514 +130.0525 1.161038 +131.9846 0.575473 +132.9838 0.27844 +135.0011 8.73351 +136.0075 12.251741 +136.0268 1.046647 +136.9904 0.30479 +137.0386 2.916181 +138.0105 2.65047 +138.0339 4.889307 +139.0058 23.189258 +139.0417 1.909294 +140.0495 35.365954 +142.0056 0.345948 +143.0492 8.81401 +143.9669 12.978238 +145.0163 1.434241 +145.0508 1.105574 +146.9666 1.226 +147.0005 4.073866 +148.009 67.837366 +149.0154 1.777929 +149.9981 0.392426 +150.0338 3.293193 +150.0464 0.589674 +151.0417 57.846104 +152.0495 22.963976 +153.0214 1.45267 +153.0337 1.226195 +153.0447 6.315124 +153.0573 19.238965 +154.04 1.774675 +155.0007 0.412998 +155.9668 6.030492 +156.003 1.012213 +156.0446 1.044428 +157.0108 1.545882 +157.0522 3.954474 +158.9996 2.626881 +160.0075 47.728974 +161.0027 2.217947 +161.0151 4.994086 +162.0105 1.445697 +162.0338 0.970793 +163.0058 1.218941 +163.0325 4.729656 +164.0492 1.018837 +165.0215 0.435979 +165.0446 2.23411 +166.0524 1.779014 +167.0367 1.540065 +167.0606 0.573145 +168.0443 4.880325 +169.0105 0.273571 +169.0523 0.403248 +169.9685 2.428455 +170.06 23.5783 +170.9778 33.575762 +170.9991 1.797401 +173.0158 1.167111 +174.0105 13.897461 +176.0023 2.996071 +176.0373 0.529587 +177.0101 0.364202 +177.0448 1.39967 +178.0399 1.214719 +178.0525 4.732872 +179.0258 2.060895 +179.049 1.386422 +179.0604 17.993947 +180.0444 18.425819 +180.0556 6.456005 +181.0521 1.558358 +183.0137 8.834782 +184.0217 1.534813 +185.0027 4.392333 +185.0162 0.519893 +185.0473 0.285148 +186.0105 4.56812 +187.0183 8.258914 +188.0261 4.981424 +189.0102 9.557457 +189.0213 7.002322 +190.0055 1.291565 +191.9791 0.543828 +193.9685 2.532346 +194.0057 0.978427 +194.0475 0.59733 +195.0553 2.344608 +195.9842 0.402045 +198.055 0.33687 +200.0026 2.024261 +202.0053 0.52507 +203.0131 1.088373 +204.021 4.052043 +206.0474 0.962783 +207.0551 2.700111 +209.0171 0.313346 +210.0246 1.080989 +211.0326 4.650498 +212.0163 2.274517 +213.0213 2.494868 +214.0057 9.551 +214.0167 1.387459 +215.0133 4.633057 +216.021 1.159621 +216.9746 0.528716 +220.016 0.397981 +220.982 0.34549 +222.9712 0.570897 +229.016 0.463091 +241.0163 1.443234 +242.0241 7.994805 +245.9773 3.751479 +247.9665 0.329474 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +50.0151 17.136615 +51.023 52.918519 +53.0022 2.505628 +53.0386 29.851672 +54.0338 1.862707 +55.0178 1.474708 +62.0151 1.375502 +63.0229 12.108097 +64.0306 1.346029 +65.0386 64.911744 +66.0464 7.777812 +67.0542 0.78654 +75.0228 2.77407 +76.0307 1.473491 +77.0385 45.779717 +78.0464 16.055907 +79.0542 37.239399 +80.0494 6.066071 +81.0335 3.446562 +89.0386 42.361737 +90.0464 37.608374 +91.0542 100 +92.0495 0.791278 +92.0621 0.586931 +93.0574 4.084419 +93.0699 1.953731 +94.0414 2.114431 +94.0652 1.488189 +95.0492 99.26062 +96.0444 3.073616 +102.0464 9.412114 +103.0542 37.011417 +104.0495 9.174022 +104.0621 1.414177 +105.0447 49.727701 +105.0699 12.168917 +106.0651 14.493326 +107.073 0.76654 +109.0647 0.350118 +110.0599 0.478654 +115.0542 35.201159 +116.0495 3.972147 +116.0621 1.970947 +117.0573 77.222023 +117.0696 3.96818 +118.0651 12.404921 +119.0729 1.426161 +120.0808 4.500682 +127.0545 0.492355 +128.0496 3.191033 +128.0622 1.248332 +129.0448 1.518134 +129.0574 2.420867 +130.0652 30.191275 +131.0729 2.761619 +132.0808 4.291405 +134.0602 2.244188 +134.0962 0.5858 +142.0651 6.878114 +143.073 13.118361 +144.0808 15.068002 +145.0646 0.561318 +146.0602 1.798805 +148.0757 0.779193 +155.0602 0.662764 + +# SampleName = Tetracycline +# InChI = InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 +# InChIKey = OFVLGDICTFRJMM-WESIUVDSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110011010010001100010100100111111110111110111111111111000000000000000000000000000 +65.9986 5.681767 +68.9981 3.413788 +84.009 34.42026 +86.0248 6.276233 +96.0092 2.942943 +96.9931 6.17082 +99.0088 21.208482 +100.0768 20.028813 +109.0295 6.816396 +111.045 6.180723 +124.0039 3.334888 +124.0164 5.113175 +125.072 68.861283 +126.0196 3.57638 +126.0561 35.402518 +129.067 4.364103 +133.0295 5.883649 +135.0089 12.103343 +135.0452 48.329362 +136.0403 5.529078 +137.0244 4.459295 +142.0145 88.486331 +142.9984 14.106512 +149.0241 3.812441 +152.0351 7.967635 +161.0243 100 +161.0607 11.158139 +162.0196 6.086809 +163.0398 23.151597 +168.0662 4.812588 +169.0257 3.46937 +169.0615 42.115418 +173.0602 4.583554 +175.0395 3.552422 +180.0301 53.132686 +187.0763 86.247101 + +# SampleName = Triflusulfuron-methyl +# InChI = InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) +# InChIKey = IMEVJVISCHQJRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036012000066421024 +# MSLevel = MS2 +# IonizedPrecursorMass = 493.1112 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000100000011000100001100000001000100111100110101000110011011000110110001100110001000110110110001011111111100110111111111111110111101111111111111000000000000000000000000000 +55.0293 0.34273 +56.0496 0.121562 +60.0245 0.170925 +65.0386 0.668376 +67.0291 0.530183 +69.0083 2.889901 +69.0447 1.285326 +71.0603 21.398783 +72.0443 0.463675 +78.0463 0.192388 +79.0542 0.200412 +80.0242 0.476016 +81.0321 1.050097 +91.0541 6.327864 +93.0333 0.489485 +93.0699 0.289643 +95.0491 0.313433 +96.0555 100 +98.0348 0.286684 +105.0335 0.23728 +106.0098 0.85963 +106.0413 0.723834 +106.065 0.205516 +108.0055 0.469282 +112.014 0.292112 +114.0661 0.498155 +119.0492 0.257642 +131.0051 0.119715 +134.036 0.419037 +134.0598 0.101879 +138.0772 0.454027 +139.0615 0.225268 +140.0453 0.180654 +149.0596 1.281383 +151.0112 4.645457 +152.0326 0.493002 +153.0636 0.57118 +166.0358 0.964412 +168.0377 0.350298 +176.0628 3.767654 +182.0672 0.638397 +194.0736 0.235289 +238.0909 0.319819 +239.0748 0.267806 +264.0701 5.960649 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = JYGXADMDTFJGBT-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +97.0646 0.339017 +109.0643 0.109581 +121.0648 1.63125 +123.0801 0.148202 +135.0801 0.15776 +147.0803 0.102932 +147.1166 0.147199 +149.096 0.114926 +175.112 0.11186 +187.1118 0.16286 +201.1275 0.135721 +231.1378 0.131789 +239.1433 0.117811 +241.1585 0.295228 +243.174 0.13349 +249.1638 0.154843 +251.1429 0.148168 +265.1592 0.114895 +267.1743 1.217324 +269.1899 0.634166 +279.1747 0.226411 +281.1535 0.201596 +281.1899 0.378136 +285.1848 0.211896 +287.2005 0.115957 +291.1746 0.557169 +297.1849 0.864616 +299.2013 0.213893 +309.185 2.266885 +315.1953 0.319699 +327.1956 4.59565 +345.2063 2.91872 +363.2166 100 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038668000001962355 +# MSLevel = MS2 +# IonizedPrecursorMass = 1002.5183 +# NumPeaks = 308 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +70.0652 0.549124 +74.0234 0.255546 +77.0385 0.560105 +79.0542 1.884337 +80.0492 0.182449 +81.0699 0.5178 +82.0651 1.127808 +84.0443 7.37557 +86.0964 64.429975 +88.1121 0.159872 +91.0541 11.600267 +93.0698 3.397298 +95.0491 1.134535 +95.0855 2.205337 +96.0808 0.541016 +98.0601 0.24476 +99.0917 0.760452 +101.0707 0.1383 +102.0549 2.85194 +103.0542 6.327273 +105.0699 9.397585 +107.0855 47.193309 +108.0807 0.308328 +108.0889 0.140492 +109.0647 0.551707 +109.1011 0.278117 +110.0601 1.052675 +110.0961 0.228814 +112.0392 0.247665 +112.0757 0.235851 +113.0713 0.125591 +115.0542 1.063395 +117.0698 4.035113 +119.0492 0.230137 +119.0854 1.850473 +121.0648 1.187277 +121.1012 1.021799 +122.0964 0.712643 +123.0803 0.944518 +123.0916 0.137803 +124.0756 2.291525 +124.112 12.675971 +126.055 0.594915 +127.0865 32.727716 +128.0619 0.244484 +128.0706 0.311979 +129.0699 0.975113 +130.0499 2.986431 +131.0855 5.30723 +131.1178 0.903429 +133.0646 0.188601 +133.1012 1.950722 +135.0804 90.491894 +135.1167 40.133499 +136.0755 33.601002 +138.0548 12.29844 +139.0865 0.188609 +140.0704 1.466154 +141.0699 0.207975 +141.1019 0.616615 +143.0856 5.114158 +145.1011 3.205691 +146.06 0.238383 +146.0964 1.016818 +146.1088 0.233615 +147.0808 0.283873 +147.1168 0.752557 +149.0708 1.017056 +149.0959 0.386091 +150.0547 0.18927 +150.0913 0.292452 +150.1279 1.091926 +151.0861 0.218442 +152.0704 1.491766 +152.1067 0.607029 +155.0814 50.595868 +156.0652 0.331807 +156.0848 0.294946 +157.1012 1.026175 +157.1335 8.497471 +158.0966 0.171383 +159.0802 0.246841 +159.1167 1.727968 +160.1118 0.183705 +161.0962 7.081427 +161.1322 0.715787 +162.0911 0.285018 +162.1276 2.557925 +163.1116 79.428338 +164.0704 0.549967 +164.1069 0.150395 +164.115 0.321072 +165.0909 0.61427 +167.0813 7.611982 +168.0656 1.33227 +170.0809 0.787116 +171.0804 1.537638 +171.1169 1.700949 +171.149 0.566633 +173.0963 4.558484 +174.1038 0.646836 +175.1116 1.205748 +176.1068 0.297236 +178.1226 1.077854 +178.135 0.154772 +180.1382 1.486048 +181.0964 5.634178 +181.1331 0.79318 +182.0813 1.458046 +183.0766 0.178891 +183.1165 0.321191 +185.0921 1.801682 +185.1281 7.374325 +186.076 0.338772 +186.0911 0.236452 +187.1117 3.185413 +188.1067 1.200618 +188.1433 0.744674 +189.1275 0.221921 +190.1225 2.603909 +190.1587 0.293879 +191.1063 0.581771 +192.0655 0.162056 +192.1014 0.360782 +193.097 0.520191 +193.1218 0.207813 +194.1649 0.295823 +195.0762 16.922946 +195.1166 2.935481 +196.0603 2.369951 +197.1276 1.556487 +197.1642 0.159286 +198.076 0.844647 +198.1484 0.247113 +201.1271 0.567648 +202.0858 0.232822 +202.1583 0.200908 +203.106 0.550598 +204.1382 1.075719 +206.1536 0.164127 +207.1161 0.807983 +210.0758 0.61482 +210.1234 0.162859 +211.0711 0.247784 +213.0868 100 +214.0707 0.986989 +214.0902 0.191254 +215.1393 0.180824 +216.138 0.181702 +218.1538 11.927308 +219.1127 4.438751 +220.0967 0.527373 +220.108 0.640124 +221.0918 1.284129 +221.1325 0.213561 +222.1599 0.861317 +223.1074 3.033436 +225.1258 0.919942 +226.1588 9.835707 +228.1378 1.270388 +229.1329 0.212922 +230.1536 0.257438 +232.0968 0.614981 +235.1078 0.896501 +235.1481 0.318963 +237.1232 9.715628 +237.1635 20.105393 +238.1188 0.917353 +239.066 6.975953 +239.1023 0.713185 +240.1707 1.235347 +241.0819 0.322612 +241.1192 0.164807 +242.1866 0.17302 +243.1338 11.57529 +244.1325 0.664214 +245.1284 0.716027 +246.1487 20.391609 +247.1075 10.791723 +247.1479 2.476646 +248.0914 1.668317 +250.1547 3.507145 +251.1027 2.399966 +251.1391 0.622205 +253.1179 0.257218 +254.1499 0.1941 +254.1903 0.168303 +256.2061 0.184021 +257.1286 0.62842 +258.1851 16.621863 +259.1802 2.33933 +260.1604 0.154634 +262.144 0.74262 +263.2119 0.554593 +264.1345 1.694341 +264.1593 2.201151 +264.1731 0.274631 +265.1181 84.62034 +265.158 14.627969 +266.1123 2.115522 +267.0974 0.224681 +268.1653 20.745812 +269.1129 3.702284 +269.1894 1.321787 +273.1233 0.723911 +274.1436 3.361449 +275.1024 2.973704 +275.1751 3.383812 +276.0868 0.238574 +282.185 6.521997 +284.124 1.701285 +285.1934 0.312612 +286.1767 0.233307 +287.1753 1.47985 +288.1596 0.31087 +292.1289 5.613697 +292.154 7.428785 +293.113 38.530347 +294.1452 1.035115 +294.1813 0.876814 +296.1597 0.2246 +297.1847 2.517393 +301.1907 0.879117 +303.1703 3.903117 +303.2066 0.694425 +306.1835 0.633599 +309.1807 1.074207 +310.1031 1.755645 +310.1396 18.346193 +311.1237 0.590153 +314.1711 2.039352 +314.211 1.077769 +316.1548 0.210239 +319.2015 2.289129 +320.1605 3.045263 +320.2007 3.106029 +322.1395 1.44267 +324.1184 0.245344 +324.1915 0.847918 +325.2232 0.206411 +326.1722 0.230392 +329.1858 9.356581 +331.2015 0.701572 +334.1773 0.580669 +338.1713 0.272216 +340.1502 0.98146 +343.1664 1.251216 +345.1811 0.846198 +347.1965 17.28441 +348.1957 2.939115 +351.2027 4.013349 +352.1871 0.649413 +357.1807 1.527701 +360.1917 5.28337 +361.1755 0.710351 +364.1503 3.143508 +366.1668 0.2385 +367.1652 0.958567 +375.1915 60.548817 +376.1938 0.857806 +378.2023 7.534151 +379.1973 1.225481 +380.2215 0.908034 +382.2129 0.297577 +384.2282 4.657312 +388.1869 0.579424 +389.1708 0.927566 +394.2015 0.271676 +395.1563 0.679968 +397.2082 32.848881 +400.2236 2.599126 +405.2135 2.62334 +406.1971 4.51805 +407.2299 0.290489 +411.2277 0.171956 +416.2183 0.739817 +418.2332 0.636619 +420.2495 0.160049 +423.224 4.735247 +428.2185 3.216482 +431.232 1.780983 +435.2243 0.288367 +443.2534 0.232956 +445.2468 0.198051 +446.2287 10.463127 +449.2402 5.838165 +454.2331 1.050931 +463.2579 1.543097 +472.2437 1.501539 +477.2379 5.768261 +480.247 0.513025 +481.2674 0.211936 +494.2603 0.744434 +508.2414 1.382184 +509.2652 2.720165 +513.3065 1.571687 +525.2714 0.302342 +532.276 1.706155 +562.2921 0.190735 +580.3007 0.839543 +585.3275 0.299776 +670.345 2.403506 +721.3906 0.222232 +804.423 0.226208 +805.4132 0.382008 +833.4111 0.271899 +850.4345 0.69958 +940.5112 0.260724 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +77.0383 0.144591 +105.0699 0.167218 +121.0886 0.654016 +132.0803 0.375596 +133.0886 2.251539 +134.0964 2.249268 +146.0964 1.17318 +148.1121 22.786703 +150.0913 0.228697 +160.1121 30.34923 +161.0837 0.452582 +162.1277 2.905631 +165.1149 14.601966 +176.1071 0.411178 +178.1227 7.17202 +188.1071 1.427989 +192.1382 100 +194.1175 1.977331 +206.1176 61.802506 +208.1333 0.183562 +220.1332 86.200282 +234.1126 0.800541 +238.144 0.693386 +248.1282 4.54194 +266.1387 9.700786 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.040948000048501854 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.9428 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +50.0036 16.119195 +57.9757 63.753994 +62.0037 0.208578 +65.9986 100 +74.0038 0.685901 +81.9757 0.313279 +85.9803 4.477273 +86.0037 0.549348 +89.0146 1.13801 +113.0144 0.135942 +152.9862 0.248705 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.040948000048501854 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.9428 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +165.9936 0.26008 +196.9578 2.652464 +211.9817 12.525276 +305.9416 0.125693 +309.9472 0.15705 +310.9552 1.456209 +323.964 0.12378 +341.9195 30.779034 +356.9428 100 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.0000000467443897E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0309 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0036 100 +61.0083 0.342413 +62.0037 0.225908 +64.0193 5.474816 +65.0032 0.691829 +65.9985 0.391406 +88.0193 1.601577 +90.0349 5.765418 +118.041 0.727857 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0399 100 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012283999993201178 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0349 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +57.0211 2.340169 +58.0402 0.780741 +86.0348 100 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.040948000048501854 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.9428 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +50.0036 7.060007 +57.9757 79.311568 +65.9986 100 +74.0037 0.6508 +81.9758 0.146464 +85.9803 10.000123 +86.0036 0.845736 +89.0145 1.601764 +113.0145 0.80984 +117.0095 0.582797 +124.98 0.275148 +130.0172 0.331768 +152.9862 5.976361 +160.9567 0.277667 +165.9933 0.233877 +196.9582 12.767648 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0399 100 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04897999991726465 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9891 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +50.0151 0.591565 +51.0041 0.332602 +51.0103 0.191361 +52.0182 2.463658 +53.0022 0.973777 +53.9975 0.104138 +55.0178 0.189963 +56.0369 0.284536 +58.0087 0.241166 +59.9761 0.43041 +60.9839 1.619685 +61.0073 0.302005 +61.9792 38.306204 +62.9632 1.335996 +63.0103 0.444385 +63.0229 0.975322 +64.0182 3.558742 +65.0022 0.666682 +65.026 0.331564 +66.01 0.178375 +66.0212 0.216326 +66.0338 1.678021 +66.9746 0.275081 +67.0291 1.211589 +67.0417 0.177867 +68.0131 0.442876 +68.0243 0.490131 +70.9682 0.300132 +71.9761 0.352196 +72.9839 7.266203 +73.9792 0.731757 +74.0037 1.515908 +75.0103 100 +76.0181 63.276292 +77.0134 1.302764 +77.0259 2.126322 +77.9975 0.102011 +78.0338 1.852925 +79.0291 0.198563 +81.9371 0.100454 +82.0287 0.649737 +82.9449 6.150513 +83.9761 8.928945 +84.9839 16.832425 +85.9792 5.230353 +86.9632 0.305536 +87.0104 0.374258 +87.9949 0.699386 +88.0182 1.095943 +89.0385 0.962841 +89.9974 1.011671 +90.0105 0.677775 +90.0339 0.676678 +90.0464 0.268166 +91.0053 0.432778 +91.0291 1.332845 +91.0417 0.180287 +92.0131 0.779409 +92.0369 1.132571 +92.0495 0.238892 +94.0287 0.756709 +95.9761 0.458268 +96.0444 0.190006 +96.984 0.714228 +97.9792 11.877328 +98.987 0.292067 +98.9996 0.349461 +99.9948 3.013645 +100.0056 6.826195 +101.0134 15.72822 +102.0213 0.186518 +103.029 4.041158 +105.0447 0.63888 +105.9371 0.482237 +106.945 3.257237 +107.9402 0.302522 +108.0444 0.184243 +108.9714 2.283079 +109.9792 80.488776 +110.987 0.732307 +111.9948 22.63081 +112.99 0.89107 +113.9741 0.275869 +116.0494 0.169807 +117.0449 0.179976 +117.0572 0.566132 +118.0399 0.532613 +118.0526 0.161869 +118.945 3.105375 +119.024 0.889106 +119.0605 0.177077 +119.9526 0.30579 +120.9606 0.895656 +121.0397 0.43631 +121.9793 0.175618 +123.9949 0.493034 +125.0028 0.196226 +125.998 0.32867 +127.0058 0.564116 +127.9897 4.548656 +130.0054 2.519974 +130.9449 0.245333 +136.9901 0.902858 +139.0057 3.928382 +142.0051 0.168862 +145.9558 0.804484 +147.9715 1.216051 +151.0185 0.159827 +154.0166 3.513533 +155.0007 0.246741 +157.9559 0.228549 +163.9665 0.191411 +172.9669 0.261022 +182.0116 0.249495 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +56.0495 0.318376 +91.0541 0.219038 +105.0698 0.607056 +107.0856 0.63608 +118.0651 0.314272 +119.0856 0.561581 +120.0807 0.309505 +121.0886 3.8329 +122.0965 0.229063 +130.0649 0.197619 +131.0729 0.379948 +132.0808 2.890461 +133.0886 18.846145 +134.0964 19.625845 +135.1042 0.859888 +144.0805 0.104606 +145.0886 3.676886 +146.0965 6.879412 +147.1042 0.103686 +148.1121 59.516187 +150.0914 2.303714 +158.0966 0.109459 +160.1121 100 +161.0835 1.022874 +161.12 0.194553 +162.1277 15.075724 +164.107 1.182925 +165.1148 13.533053 +176.1071 0.928299 +178.1227 21.758738 +188.1069 1.145972 +192.1383 48.914886 +194.1175 0.911763 +206.1176 42.327453 +220.1333 5.057658 +266.1385 0.10482 + +# SampleName = 1H-1,2,3-triazole-5-OH +# InChI = InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6) +# InChIKey = QEASJVYPHMYPJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012283999993201178 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0349 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000100000000000010001100001010110010000000010111100000000000010010001001110101100110000010100111000101100001100011011000000000000000000000000000 +57.0211 1.071189 +58.0401 0.418758 +86.0348 100 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 +# InChIKey = BLJRIMJGRPQVNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012372000014693185 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.1642 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +53.0022 0.218075 +56.0495 28.780591 +57.0699 21.288383 +58.0652 0.358965 +59.9902 0.650382 +62.0059 0.505261 +69.0447 0.516959 +71.9902 0.225925 +74.06 100 +76.0216 0.16102 +85.0523 0.207411 +86.0059 0.222324 +86.06 4.344723 +88.0757 0.284666 +99.0012 0.25058 +100.0757 0.183904 +101.0168 0.503767 +104.0164 0.818289 +111.0554 0.179919 +113.0709 18.609627 +114.9962 0.198494 +118.0321 0.73303 +126.9959 0.407616 +127.0326 0.14361 +127.0502 0.184063 +127.9914 0.324342 +128.0278 0.178798 +130.007 0.153958 +130.1227 0.391433 +132.0114 0.539003 +144.0227 22.743831 +145.0067 0.716692 +145.0431 7.05907 +154.0613 0.183577 +158.0383 0.289936 +158.0923 0.454783 +159.0223 2.519028 +167.0689 0.571879 +170.0384 1.376358 +172.0539 2.930634 +180.0767 0.142186 +185.0257 0.177946 +186.0332 0.261935 +188.0489 40.858463 +200.0489 1.988422 +243.0915 0.228136 +244.0752 15.366534 +261.1017 0.424516 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04658400007429009 +# MSLevel = MS2 +# IonizedPrecursorMass = 910.492 +# NumPeaks = 236 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +65.0385 2.268471 +67.0542 1.431967 +68.0494 0.607486 +69.0334 3.434149 +69.0698 1.458908 +70.0651 0.858019 +71.0604 0.102241 +74.0236 1.185805 +77.0384 1.063538 +78.0464 0.10142 +79.0542 12.882711 +80.0494 1.440683 +81.0335 0.133542 +81.0698 1.217981 +82.0287 1.687969 +82.0651 9.811391 +83.0491 0.108971 +84.0443 16.930066 +84.0807 1.629834 +85.0283 1.046574 +85.0648 0.148032 +86.0964 40.075584 +88.0392 0.333779 +89.0709 1.510902 +90.0548 0.181156 +91.0542 32.699635 +92.062 0.414506 +93.0698 22.255163 +94.0651 2.203766 +94.0733 0.847978 +95.0491 7.232982 +95.0854 2.444679 +96.0444 0.401184 +96.0807 1.378098 +97.076 0.164566 +98.0601 0.404071 +99.0916 8.884987 +100.0392 0.353544 +100.0756 0.404644 +101.0711 0.17588 +102.0463 0.424781 +102.055 2.229341 +103.0542 44.308118 +104.0576 1.835679 +105.0698 41.682342 +106.065 0.160298 +106.0732 1.638867 +107.0855 100 +108.068 0.446876 +108.0808 0.902239 +108.0888 4.306433 +109.0647 5.340591 +109.1009 0.331827 +110.06 7.068654 +110.0965 0.751731 +111.0553 0.136958 +111.0634 0.154114 +111.0917 0.16461 +112.0391 0.941441 +112.0759 0.72034 +112.112 1.437711 +113.0233 2.896565 +113.0709 0.437212 +114.0549 0.143527 +115.0542 6.17241 +116.0576 0.144508 +116.0619 0.44146 +117.0698 14.693091 +118.065 0.187155 +118.0731 0.733359 +119.0604 1.047262 +119.0855 5.499737 +120.057 0.902985 +120.0807 1.175203 +120.0931 0.680491 +121.0645 0.933849 +121.076 2.962337 +121.1011 1.843165 +122.0599 1.312946 +122.0724 0.155189 +122.0839 0.201469 +122.0963 1.875482 +123.0678 0.110699 +123.0804 0.46107 +123.0916 1.606921 +124.0757 2.968283 +124.112 3.040827 +125.0711 0.622817 +125.1072 0.139929 +126.0549 0.356754 +126.1279 0.217862 +127.0865 82.194107 +128.0621 2.533402 +128.0705 3.190281 +128.0898 2.836594 +129.0697 2.557524 +129.0745 0.164243 +130.0498 3.452645 +130.0651 1.297857 +130.0733 0.179811 +130.0777 0.801005 +131.0854 7.156747 +132.0808 0.918886 +132.0888 0.380922 +133.0648 0.409001 +133.1011 3.685382 +134.0961 0.66278 +135.0804 45.697318 +135.1167 37.819973 +136.0755 0.784033 +136.0836 2.009226 +136.1121 0.198338 +136.1201 2.478634 +137.0709 0.429732 +137.0959 0.359555 +138.0547 9.918641 +139.0579 0.135507 +139.0864 1.347435 +140.0705 0.804412 +141.0649 0.123631 +141.07 0.663622 +141.1018 0.497923 +142.0775 0.432796 +143.0855 3.84301 +144.0806 0.182088 +144.0885 0.115668 +144.0933 0.336404 +145.1012 5.317647 +146.0964 3.600603 +146.1091 1.589218 +147.0803 0.327493 +147.0916 0.112731 +147.1042 0.156481 +147.1168 0.41263 +148.0757 0.188854 +148.1119 0.573137 +149.0709 6.771433 +150.0548 0.764628 +150.0913 0.170735 +150.1278 0.371428 +151.0865 0.984964 +152.0707 0.407804 +152.1069 0.741238 +153.0698 0.176093 +153.1023 0.631431 +153.1382 0.150017 +154.0776 0.370276 +154.0972 0.130711 +155.0812 11.621717 +156.0653 3.128815 +156.0846 0.204901 +157.1011 0.451852 +157.1333 1.328596 +158.0726 0.139117 +158.0965 0.805409 +159.0804 0.6233 +159.1169 1.352229 +160.1119 0.873276 +160.1192 0.141133 +161.096 1.811052 +161.1323 0.379759 +162.0912 0.17738 +162.1276 1.226965 +163.1116 10.358157 +164.07 0.102765 +164.1151 0.558445 +165.0705 0.884921 +165.1022 0.42685 +166.0776 0.527106 +167.0813 25.42449 +168.0654 1.995069 +168.0846 0.673461 +169.1019 0.636901 +169.1331 0.114305 +170.0812 0.107342 +171.0802 0.419439 +171.1165 0.572965 +172.0882 0.127643 +172.1118 0.430111 +173.0916 7.897907 +174.0959 0.201106 +174.1039 0.547798 +175.0989 0.138223 +176.0704 0.106101 +176.1069 0.50969 +177.1026 0.127594 +178.0779 0.156781 +178.0859 0.404047 +178.1225 0.487467 +179.0858 1.069942 +180.0932 0.917099 +181.1016 1.705026 +181.1334 2.116916 +182.0805 0.124031 +183.1168 0.199604 +183.1489 0.201717 +184.1119 0.588125 +187.1117 0.455523 +188.1068 0.657284 +188.1434 1.032045 +190.1223 0.450803 +190.1588 0.56364 +192.0933 0.375415 +192.113 0.122928 +193.1003 0.566668 +194.1088 0.510284 +194.1649 0.70693 +195.0761 8.875395 +195.1166 1.385463 +196.0601 1.921701 +196.0791 0.59915 +197.1279 0.123717 +200.1433 0.422836 +201.0867 0.997564 +205.1012 0.107769 +207.1165 0.585962 +208.1242 0.117468 +211.0712 0.398793 +213.0867 14.225493 +214.0705 0.186469 +214.0902 0.797603 +216.1379 0.1518 +218.1538 1.477984 +220.1078 0.15628 +221.0916 0.15144 +222.1597 0.210035 +223.1085 0.164554 +226.1589 1.795095 +227.1621 0.14242 +228.138 0.19768 +232.124 0.424922 +237.1633 0.36487 +239.066 1.553779 +239.1018 0.209815 +243.1333 0.188084 +246.1485 0.505612 + +# SampleName = NOA407475 +# InChI = InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3 +# InChIKey = JDTUGRDKAOPKRI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014348000036079611 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0415 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000000001000000010000000001011011010111101001001110100100111110100101011110000010000110011000101000101101011110111111000000000000000000000000000 +57.0447 8.285764 +61.9791 0.214716 +69.0448 0.243449 +70.995 11.436628 +78.9403 0.928857 +87.9948 0.899719 +95.9902 0.193662 +98.0059 0.227301 +100.0215 0.134163 +113.0166 0.159975 +119.967 1.26344 +125.0171 0.295232 +131.9669 100 +132.9747 11.112419 +133.9824 0.376371 +138.0119 0.156117 +146.9779 0.11129 +149.9775 1.225155 +160.9935 6.413966 +173.9888 2.24513 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 222 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +55.0542 0.721836 +59.0491 0.715599 +61.0284 9.471996 +65.0384 2.717591 +67.0542 13.527493 +69.0334 4.525412 +69.0698 5.431655 +71.0127 0.662878 +71.049 2.60949 +77.0383 0.827425 +79.0541 15.793641 +81.0698 9.905914 +83.049 1.300773 +83.0853 0.990176 +91.0541 36.29895 +93.0697 21.206155 +95.049 9.96548 +95.0854 18.739796 +97.0646 2.925129 +101.023 1.222034 +103.0541 4.172679 +105.0698 35.641784 +107.049 5.454775 +107.0854 33.095319 +109.0647 6.896493 +109.1011 8.347254 +111.0439 0.956003 +111.0802 2.583356 +115.0389 0.978036 +115.054 7.266532 +115.0755 0.667766 +116.0618 3.340779 +117.0697 11.335168 +119.0854 45.030884 +121.0646 61.792349 +121.1011 11.15242 +123.0802 9.845552 +125.0595 3.2469 +128.0619 17.723567 +129.0697 11.374053 +130.0776 1.342316 +131.0854 21.561885 +132.0569 9.387524 +133.0646 7.270751 +133.101 10.552064 +135.0802 22.964252 +137.0592 1.109761 +137.0958 2.665406 +141.0697 11.5883 +142.0776 7.674087 +143.0854 26.977468 +144.057 6.352785 +144.0931 0.600455 +145.0647 24.755203 +145.101 11.830625 +146.0724 5.339992 +147.0802 100 +149.0959 8.656962 +151.075 4.569298 +152.0615 0.928791 +153.0695 3.493158 +153.0908 2.127816 +154.0773 2.299938 +155.0853 12.302708 +156.0567 0.805036 +156.0931 1.22755 +157.0642 0.779915 +157.1009 6.062328 +158.0724 19.296659 +159.0802 46.279823 +160.0879 1.072823 +161.0958 20.334788 +163.0749 2.706518 +165.0697 4.792715 +166.0775 1.012466 +167.0854 6.662608 +167.1062 2.958128 +168.0565 1.072152 +168.0929 2.250799 +169.0644 6.445259 +169.1008 4.825502 +170.0721 3.411325 +171.0801 55.218476 +172.0881 5.349142 +173.0958 21.832178 +175.075 1.012681 +175.1115 2.131899 +178.0775 9.225559 +179.0852 16.568955 +180.0927 4.656216 +181.0647 4.694758 +181.1008 5.216339 +182.0724 6.419085 +183.0798 6.886616 +183.1167 4.014599 +184.0879 4.177009 +185.0958 20.921026 +187.0752 6.573045 +187.1112 4.255893 +189.0694 3.763109 +189.0904 0.756449 +190.0769 2.602626 +191.0854 6.010328 +192.093 7.103581 +193.1009 12.000386 +194.0725 4.307944 +194.1086 5.014291 +195.0801 11.604464 +195.1162 3.82016 +196.0878 11.920188 +197.0956 23.357013 +198.1034 4.516495 +199.075 0.884332 +199.1116 4.878464 +202.077 1.332015 +203.0848 6.43792 +204.0931 9.535269 +205.0647 1.206397 +205.101 5.953054 +206.0728 0.683448 +206.1083 3.182578 +207.0804 4.257617 +207.1169 6.358045 +208.0881 14.30954 +209.0958 19.717427 +209.132 2.945207 +210.1037 9.064193 +211.1114 13.461665 +212.119 7.540616 +213.1271 4.740559 +215.0853 3.840115 +215.106 3.107988 +216.0929 3.999073 +217.1011 4.542926 +218.0725 1.01482 +218.1082 1.386873 +219.0805 5.176611 +219.1164 7.362518 +220.0879 5.70276 +220.1241 0.995999 +221.0958 16.951083 +221.1319 2.542776 +222.1035 29.855181 +223.1114 14.636993 +224.0826 0.967669 +224.1193 5.380621 +225.0904 0.937952 +225.1268 6.667467 +227.0857 0.548676 +227.1429 4.396048 +228.0931 1.346083 +229.1007 7.117363 +230.1088 4.162976 +231.0801 2.895181 +231.1164 4.40988 +232.088 2.827225 +232.1236 0.685006 +233.0957 9.568051 +233.1318 3.137803 +234.1034 10.541968 +234.1396 1.28046 +235.1113 23.306351 +235.1477 3.037376 +236.1191 5.631624 +236.1551 1.019216 +237.1268 15.061634 +238.1348 1.09734 +239.1065 0.882586 +239.1425 3.576635 +241.1003 1.149592 +242.1085 0.756166 +243.116 6.495803 +244.0879 0.768666 +244.1244 2.830974 +245.0957 6.600453 +245.1318 3.62836 +246.1037 7.46026 +247.1112 18.055082 +248.1192 13.646543 +249.1268 9.979636 +249.1634 0.695009 +250.1344 2.945736 +251.1061 0.844302 +251.1425 3.026654 +252.1504 2.578695 +253.1008 0.98117 +253.1578 0.90352 +256.0879 0.774506 +257.1321 1.046035 +258.1037 1.279356 +258.1402 0.913069 +259.1112 4.978768 +259.1473 1.059893 +260.1193 3.800003 +261.1267 16.717461 +261.1637 0.998744 +262.1348 11.24782 +263.1426 16.439847 +264.1509 1.56741 +265.1584 0.984348 +267.1157 0.829244 +271.1112 6.061225 +272.1189 3.55207 +273.1266 1.331653 +274.0984 0.683031 +274.1348 1.289572 +275.1059 2.201011 +275.1421 3.607793 +276.1145 0.647104 +276.1504 4.328073 +277.1222 0.993758 +277.1577 4.532221 +278.1657 1.291611 +279.1733 2.266282 +285.1269 3.020067 +286.1345 6.16026 +289.1213 2.700057 +289.1581 0.72762 +290.1294 0.755106 +291.1373 1.340497 +301.1581 0.947206 +304.1444 0.745768 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.1118 +# NumPeaks = 59 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +50.0151 42.794008 +51.023 100 +52.0182 2.421764 +52.0308 0.523314 +53.0022 2.208178 +53.0386 11.784955 +53.9975 0.192267 +54.0339 1.447289 +55.0178 0.436682 +55.0543 0.165809 +56.0495 0.168249 +57.9872 2.337838 +58.995 15.098148 +59.9664 1.988264 +59.9904 0.203976 +62.0059 0.583086 +62.0151 0.690931 +63.0229 5.685613 +65.0022 3.098417 +65.0386 3.691756 +66.01 0.51773 +66.0338 0.136071 +67.0417 0.588328 +67.0542 0.187236 +68.013 0.507382 +68.0495 0.128351 +69.0447 0.265992 +70.0651 1.227695 +70.995 1.202161 +73.0106 0.986346 +74.015 1.043755 +75.0229 1.370484 +76.0307 0.25533 +77.0385 19.218872 +78.0339 0.188747 +78.0464 0.498502 +79.0291 0.153815 +79.0542 0.122647 +80.0494 1.181813 +81.0335 0.758992 +81.0448 0.473369 +85.0106 0.223208 +87.0263 0.268349 +89.0386 5.054895 +90.0339 0.113197 +90.0465 0.467545 +91.0543 0.690962 +92.0497 0.119403 +93.0447 0.200117 +95.0492 23.050428 +100.0215 0.570471 +102.0463 0.273719 +103.0544 0.238684 +104.0494 0.290678 +105.0448 13.173877 +112.0214 0.173648 +117.0571 0.133388 +129.0447 0.227083 +140.0495 0.14349 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04897999991726465 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9891 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +50.015 0.233801 +51.0041 0.171329 +51.0103 0.140421 +52.0181 0.855631 +53.0022 0.421978 +55.0179 0.163348 +56.0369 0.304912 +58.0087 0.33836 +58.0161 0.185977 +59.9761 0.155421 +60.984 0.557543 +61.9792 23.332525 +62.9632 0.578977 +63.0229 0.338618 +64.0181 1.166707 +65.0022 0.201456 +66.0338 0.957626 +66.9745 0.176106 +67.0178 0.139888 +67.029 0.840745 +68.0131 0.661152 +68.0243 0.132753 +72.9839 5.305764 +73.9792 0.396446 +74.0037 1.696356 +75.0103 28.72752 +76.0181 23.33686 +77.0133 0.452191 +77.026 0.632168 +78.0338 1.007619 +79.029 0.18212 +82.0287 0.496317 +82.9449 4.78746 +83.9761 1.988894 +84.9839 11.039679 +85.9791 2.394594 +86.9632 0.39702 +86.9996 0.172648 +87.9949 0.527781 +88.0182 0.411822 +89.0385 0.470767 +89.9974 0.207377 +90.0105 0.582469 +90.0339 0.552802 +90.0463 0.124491 +91.0291 0.742879 +92.0131 1.269232 +92.0306 0.540251 +92.0368 0.459547 +94.0288 0.636052 +96.984 0.41568 +97.9792 8.354916 +98.987 0.144036 +98.9995 0.247435 +99.0427 0.479314 +99.9948 3.304999 +100.0055 2.93378 +101.0134 16.175358 +101.9742 0.133998 +102.0105 0.359175 +103.029 6.507437 +105.0447 0.955778 +105.9371 0.21664 +106.945 2.186415 +107.9402 0.197324 +108.9714 1.034939 +109.9792 100 +110.987 1.073273 +111.9948 28.042642 +112.99 1.063484 +113.9744 0.348234 +115.9898 0.146639 +116.0367 0.137239 +117.0447 0.257178 +117.0572 0.906266 +118.0399 0.869311 +118.0525 0.17383 +118.945 2.841239 +119.0239 1.458017 +119.0604 0.148116 +119.9529 0.270743 +120.9607 0.537599 +121.0396 0.741773 +121.9791 0.14092 +123.9949 0.656071 +124.9902 0.160407 +125.0026 0.19875 +125.9979 0.551864 +126.9819 0.22521 +127.0057 1.012156 +127.9897 10.721292 +128.9976 0.227034 +130.0054 4.318841 +130.945 0.568931 +131.9405 0.117257 +132.9607 0.318427 +133.9559 0.262898 +136.9901 3.797801 +137.9979 0.215582 +139.0057 16.403763 +139.9896 0.170466 +142.0052 0.296172 +143.9402 0.192189 +144.0557 0.174934 +145.0164 0.175382 +145.9558 4.709566 +146.0712 0.428809 +146.9638 0.528906 +147.9715 2.894792 +151.0182 0.321215 +152.9849 0.178866 +153.0089 0.353396 +153.0213 0.225601 +154.0166 13.425168 +155.0006 1.519786 +157.9559 2.461879 +159.0667 0.151239 +161.9506 0.301655 +163.9664 1.824937 +164.985 0.20275 +170.951 0.139884 +172.9668 1.588229 +173.9508 0.775343 +180.0322 0.156968 +181.04 0.241094 +182.0115 5.114296 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 +# InChIKey = BLJRIMJGRPQVNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012372000014693185 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.1642 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +53.0022 1.019609 +53.9973 0.124699 +54.0339 0.252965 +55.0291 0.197402 +56.0495 95.547229 +57.0335 2.228717 +57.0699 38.097829 +58.0651 2.818071 +58.995 1.675549 +59.9903 8.083967 +62.0059 2.445822 +67.0288 0.115196 +67.0416 0.222062 +67.9894 0.136797 +68.0369 0.185869 +68.0495 1.501688 +69.0447 19.146663 +70.0287 0.2131 +70.0526 1.930526 +70.0651 0.181394 +71.0604 0.427746 +71.9902 2.613802 +72.0444 0.364823 +74.0059 46.664437 +74.06 100 +75.0011 0.406614 +75.9852 0.21057 +76.0215 1.018961 +81.0447 0.145047 +83.0605 0.114121 +84.0319 0.209609 +84.0445 0.511333 +84.9856 0.667015 +85.0396 0.655112 +85.0523 0.572438 +85.9695 3.087234 +86.0059 0.77487 +86.06 7.205704 +87.9852 0.488202 +88.0216 0.203777 +88.0757 0.63063 +90.0372 0.156056 +95.0603 0.177412 +99.0012 2.57986 +100.0215 0.488562 +101.0168 5.0811 +102.0009 0.456391 +102.996 0.170346 +104.0165 0.831704 +110.0476 0.204171 +111.0553 0.505799 +112.0631 0.533606 +113.0709 51.028223 +114.9962 0.469025 +116.0279 0.151294 +117.0119 0.397578 +118.0069 0.429695 +118.0322 0.501333 +126.0121 0.601935 +126.9961 2.597183 +127.0325 0.632295 +127.0503 0.20902 +127.9913 3.139297 +128.0279 0.16909 +128.9993 0.161602 +130.0069 1.345619 +132.0115 0.140433 +138.0664 0.215331 +142.0072 0.456195 +144.0227 46.819924 +145.0066 3.885321 +145.0431 5.396365 +146.0018 0.140031 +154.0611 0.252966 +158.0384 0.235087 +159.0222 0.982113 +168.0225 0.181348 +170.0384 1.374253 +172.0536 0.130274 +188.0488 7.168028 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +55.0189 0.11398 +57.0346 2.394678 +58.0061 1.153615 +66.0349 1.07832 +69.0346 0.206387 +71.0139 2.352317 +72.0218 0.457228 +73.0297 0.655977 +84.0217 0.101562 +85.0295 69.410252 +87.0452 1.403943 +88.0404 4.597099 +89.0245 24.75579 +101.0607 0.21428 +105.071 0.379429 +110.0248 2.928633 +117.0707 0.128992 +120.0819 9.40182 +121.066 40.161778 +130.0662 49.712923 +132.0819 5.036576 +142.0511 0.164955 +142.0663 1.048077 +143.074 0.337873 +144.0819 25.229673 +146.0612 4.875139 +146.0976 35.255486 +148.1133 32.231062 +156.0821 0.391505 +158.0612 2.621536 +158.0974 0.147231 +159.069 0.458414 +160.0768 0.132395 +170.0976 1.439869 +172.0768 0.881145 +174.0924 16.453122 +176.0717 3.664379 +176.108 0.187609 +177.0793 0.503009 +188.1083 0.63549 +191.0958 0.199747 +192.1032 100 +204.103 12.569935 +205.1109 5.095628 +214.087 0.111709 +220.1343 4.183146 +231.0899 0.555273 +237.1002 0.714393 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +55.0189 29.929785 +57.0345 1.639027 +114.035 100 +115.0429 6.964056 +116.0509 1.846841 +128.0505 5.672977 +129.0584 11.711121 +130.0663 27.873066 +131.0374 2.76528 + +# SampleName = Microcystin-LF +# InChI = InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+ +# InChIKey = FEVBMCJUKWWWBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046712000084880856 +# MSLevel = MS2 +# IonizedPrecursorMass = 986.5233 +# NumPeaks = 398 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111011110011000110111111111111010111111111111000000000000000000000000000 +69.0698 0.343405 +70.065 0.417276 +74.0236 0.41796 +74.0962 0.169343 +79.0541 1.996495 +80.0494 0.101544 +81.0697 0.148119 +82.065 1.289815 +84.0442 8.938884 +86.0963 66.549424 +91.054 10.845612 +93.0697 3.085782 +94.0649 0.297728 +95.049 1.042607 +95.0854 2.315081 +96.0806 0.688853 +98.0599 0.404921 +99.0801 0.28212 +99.0915 0.966008 +101.0708 0.164108 +102.0548 2.162287 +103.0541 6.739159 +104.0577 0.249865 +105.0697 8.967814 +107.0854 51.197038 +108.0807 0.587223 +109.0647 0.806223 +109.101 0.445324 +110.0599 1.306498 +110.0962 0.338043 +112.0391 0.366047 +112.0754 0.656412 +113.0708 0.150363 +114.0547 0.113524 +115.0541 0.953159 +115.0865 0.149435 +117.0697 3.423463 +119.0853 1.764653 +120.0806 32.420799 +121.0647 1.085072 +121.1009 1.082187 +122.0595 0.159871 +122.0964 0.715413 +123.0803 1.031056 +123.0911 0.140893 +124.0755 2.577442 +124.1119 12.216442 +126.0547 0.555344 +127.0864 34.108383 +128.0618 0.377047 +128.0703 0.688032 +129.0696 1.135479 +130.0497 3.125302 +130.0648 0.372555 +131.0853 5.269563 +131.1178 1.308119 +132.0807 0.165999 +132.0886 0.380153 +133.0647 0.537616 +133.1009 2.029555 +134.0962 0.184786 +134.1046 0.148832 +135.0803 95.327313 +135.1164 43.966546 +136.0752 0.377481 +136.0834 5.572554 +136.1198 2.593547 +137.0957 0.129284 +138.0546 13.681702 +139.0581 0.709252 +139.0865 0.323349 +140.0702 1.658673 +141.0697 0.106428 +141.1018 0.797364 +143.0854 6.122493 +144.0888 0.371859 +145.101 3.6653 +146.0961 1.425081 +146.109 0.215904 +147.0803 0.405462 +147.0915 0.393282 +147.1167 0.807988 +148.075 0.111676 +149.0707 1.146623 +149.0959 0.366979 +150.0547 0.1578 +150.0911 0.335511 +150.1275 0.947492 +151.0862 0.164363 +152.0703 1.633396 +152.1066 0.681914 +153.0654 0.148393 +155.0812 52.132612 +156.0651 0.168458 +156.0781 0.404185 +156.0844 2.246075 +157.101 0.9014 +157.1333 9.54111 +158.0961 0.326989 +158.1366 0.654592 +159.08 0.402627 +159.1165 1.568341 +160.1119 0.474892 +161.096 6.832162 +161.1324 0.513609 +162.0993 0.69975 +162.1276 3.061149 +163.1114 80.668676 +164.1148 6.475208 +165.0914 0.940786 +165.1019 6.862731 +166.0858 0.943455 +166.1054 0.287996 +167.081 8.002458 +168.0652 1.30749 +168.0843 0.194951 +169.1016 1.496251 +169.1331 0.133632 +170.0808 0.624793 +171.0801 1.509194 +171.1165 1.630664 +171.1487 0.754182 +172.12 0.124572 +173.096 4.432038 +174.1044 0.826554 +175.0859 0.298319 +175.1116 1.338004 +176.0705 0.454426 +176.107 0.606762 +178.1221 0.969052 +178.1348 0.340611 +179.1063 0.338906 +180.1379 1.646603 +181.1014 1.118341 +181.1334 0.645913 +182.0807 0.860967 +183.0763 0.155088 +183.1168 0.61707 +185.0917 1.553419 +185.1278 6.624728 +186.0758 0.18083 +186.0907 0.74278 +187.1116 2.779793 +188.1067 0.986704 +188.1151 0.312985 +188.1429 0.823041 +189.1271 0.721658 +190.1222 2.311603 +190.1587 0.548112 +191.1062 0.536335 +191.1178 0.133445 +193.0966 0.471422 +193.1218 0.285062 +194.1646 0.356972 +195.0759 16.903517 +195.1164 2.937339 +196.06 2.137856 +196.0794 0.921212 +196.1196 0.330312 +197.1278 2.220398 +197.1642 0.43839 +198.0755 0.890846 +198.1485 0.372135 +200.1429 0.388869 +201.1269 0.577601 +202.1592 0.252918 +203.1066 0.419167 +203.1173 3.547963 +204.1017 0.780195 +204.1212 0.318964 +204.1379 1.10762 +205.1006 0.100312 +206.0814 0.118432 +206.1539 0.442731 +207.1162 0.432749 +209.129 5.514722 +210.0757 0.318793 +210.1235 0.157685 +210.1346 0.459232 +211.0712 0.445689 +213.0866 100 +214.0713 1.056792 +214.0901 5.686256 +215.1033 0.436236 +216.1382 0.346338 +218.1535 11.859036 +219.1129 0.149709 +219.1572 1.089495 +220.1078 0.839734 +221.0916 1.224743 +221.1319 0.142696 +222.1596 0.784982 +223.1073 2.729804 +224.1107 0.121922 +225.1262 0.975617 +226.1585 9.6204 +227.162 0.927753 +228.1377 1.463142 +229.1219 0.140944 +229.133 0.512345 +231.1124 10.483043 +232.0963 2.539472 +232.1148 0.782872 +232.133 0.380411 +233.1004 0.125965 +233.165 0.158304 +234.1485 0.492172 +235.107 0.650111 +235.1478 0.733016 +236.1639 0.309587 +237.123 9.497798 +237.1633 19.320522 +238.1175 0.491205 +238.1666 2.345838 +239.0657 7.658754 +239.1022 0.734943 +240.069 0.673884 +240.1701 0.851571 +241.1182 0.515909 +242.1533 0.101871 +242.1858 0.447119 +243.1335 12.113425 +244.1365 0.877307 +246.1484 22.276312 +247.1069 0.186018 +247.1492 3.040821 +248.1392 1.812663 +248.1642 0.542757 +249.1228 79.66572 +250.1264 7.151897 +250.1543 2.634309 +251.1022 2.004808 +251.1384 0.413869 +252.1053 0.126876 +252.1744 0.102035 +253.1174 0.102267 +254.1504 0.135315 +254.1895 0.750242 +257.128 1.542299 +257.141 0.109561 +258.1847 16.427187 +259.1071 2.512006 +259.1783 3.704509 +260.0914 0.136001 +260.1105 0.150509 +260.1605 0.155973 +260.1835 0.39045 +262.1436 0.505603 +263.1431 0.474571 +263.2115 0.49666 +264.1589 2.755723 +264.1735 0.298861 +265.1582 13.164043 +266.113 2.206893 +266.1617 1.855987 +267.0972 0.430673 +268.165 21.626109 +269.1127 3.279867 +269.1686 2.071598 +269.189 1.290139 +270.1158 0.12312 +274.1433 2.765626 +275.1466 0.475398 +276.1337 6.151683 +277.1178 36.250822 +278.1215 3.510893 +282.1847 6.274083 +283.1884 0.687082 +284.1239 1.852612 +285.1927 0.55079 +286.1755 0.400179 +287.1749 4.460715 +288.1596 0.203917 +288.1776 0.535113 +292.1538 6.320775 +292.1696 0.334722 +293.1126 4.838 +293.1579 0.826785 +294.1442 21.262458 +295.1283 0.669976 +295.1475 1.97038 +296.1244 0.105242 +296.1604 0.382307 +297.1841 2.000103 +298.1871 0.294 +302.1498 0.278993 +303.1333 0.177272 +306.1828 0.686009 +310.1028 1.776786 +310.1809 0.423982 +313.1906 0.154422 +314.1707 1.549604 +315.134 0.718193 +316.1537 0.388319 +317.1852 0.473031 +319.2012 2.479134 +320.1602 2.279215 +320.2004 2.509794 +321.1634 0.380796 +321.204 0.302958 +322.1395 1.465421 +324.1189 0.512056 +324.1916 0.544158 +325.2229 0.364253 +327.1708 1.105309 +327.1901 0.242672 +327.2066 1.618404 +329.1854 7.451063 +330.1437 0.118273 +330.1884 1.030553 +331.2018 0.548525 +332.1605 0.140857 +334.176 0.500612 +338.1706 0.575223 +339.1699 0.11394 +340.1499 0.939499 +342.1452 0.550073 +344.1964 4.626955 +345.1802 1.592687 +345.2176 0.142002 +347.196 15.922494 +348.1552 2.639259 +348.197 3.680754 +349.1572 0.143488 +349.1982 0.324745 +351.2021 3.680168 +352.2268 0.272569 +353.1882 0.110096 +354.1647 0.146984 +355.1647 0.426067 +357.1803 1.680695 +360.155 1.300741 +362.2071 6.128314 +363.2105 0.638408 +366.1665 0.480588 +366.2052 0.657958 +367.2099 0.110863 +370.2139 0.152025 +373.1753 1.10224 +374.2069 0.154217 +375.1911 54.139917 +376.1944 8.498219 +379.198 1.030231 +380.222 0.601274 +381.2247 0.140141 +382.2118 0.178322 +383.233 0.171167 +384.228 4.449482 +389.2182 2.679926 +390.2015 3.697395 +391.205 0.510821 +392.2178 0.171452 +395.1562 0.637064 +397.2077 23.720721 +398.2109 3.474635 +400.2225 2.17483 +407.2284 5.007414 +410.2053 0.146155 +411.2262 0.101035 +416.2169 1.027812 +418.1971 0.379035 +418.2332 0.443006 +420.2496 0.169618 +421.2083 0.31715 +421.2471 0.153799 +428.2177 2.629647 +431.2318 0.919718 +433.2443 3.594937 +446.228 8.147362 +447.2312 1.587484 +450.2467 0.133318 +456.2486 1.387496 +461.2387 1.129489 +462.2364 0.509035 +463.2214 0.169427 +463.2569 1.252412 +477.2383 2.692326 +478.2671 0.353847 +486.2749 0.383149 +491.2542 0.114422 +498.2712 0.790543 +508.2396 0.869127 +509.2657 1.874819 +510.2674 0.441007 +513.3061 1.270652 +514.3093 0.336051 +516.2815 1.544521 +518.3006 1.505313 +534.2956 0.168393 +544.2749 1.62347 +545.2791 0.125004 +548.2763 0.306956 +559.3124 0.402013 +580.3031 0.454832 +670.3439 1.528514 +804.4196 0.152078 +817.4143 0.141217 +834.4395 0.352802 + +# SampleName = Mefenpyr-diethyl +# InChI = InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 +# InChIKey = OPGCOAPTHCZZIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038415999995322636 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0716 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001001010010001000000111100000100011101101100011111101010000111111011101010111001111111111111000000000000000000000000000 +84.9839 0.860372 +94.0288 0.61952 +98.9997 0.159074 +108.9839 0.480814 +112.0394 0.157469 +120.9607 0.487829 +123.9948 0.552809 +125.0028 0.304053 +126.9946 0.970985 +128.0025 1.034985 +132.9607 7.926282 +142.0056 0.14426 +144.9602 1.002731 +145.0055 0.31741 +151.0184 0.302101 +155.0007 0.123153 +159.9717 100 +160.9553 0.594964 +160.9794 3.865164 +162.0231 0.346309 +162.9713 0.845386 +163.0183 0.138976 +164.0263 0.593826 +165.034 1.21967 +171.9716 0.110966 +172.967 42.457508 +173.9642 0.165672 +173.9873 1.811355 +177.9822 0.113149 +183.9723 0.105094 +184.967 1.060131 +185.9874 35.930426 +186.9826 0.137322 +189.0214 0.278653 +190.0293 1.255262 +191.0374 0.417304 +192.0453 1.240164 +196.9923 0.136226 +197.9872 0.338234 +200.9982 0.377039 +209.9874 0.292812 +212.9621 0.121244 +218.0245 0.4848 +219.0327 0.311587 +224.9984 2.268423 +226.0063 2.884772 +227.014 7.729517 +230.9732 0.121178 +240.022 0.255828 +243.009 2.045035 +252.9933 12.295162 +254.0016 0.502918 +271.0039 28.326395 +280.9887 0.305968 +298.9988 58.273072 +327.0301 45.692144 +359.0567 0.148461 + +# SampleName = Crotetamide +# InChI = InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+ +# InChIKey = LSAMUAYPDHUBQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1754 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010100100000110000011010001100000001011101001000010000001000000101001100000110001111011110010000000000000000000000000000 +58.0653 0.142379 +69.0334 10.908879 +86.0964 73.414707 +154.1226 100 +182.1175 61.398461 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +58.006 0.202522 +71.0139 0.486304 +73.0296 0.422728 +85.0295 6.645504 +87.0451 0.300853 +88.0403 0.273506 +89.0244 2.83378 +110.0248 3.970043 +120.0819 0.242361 +121.066 30.641423 +130.0661 1.697382 +132.0819 0.424644 +142.051 11.80689 +144.0819 1.438089 +146.0976 4.675772 +148.1133 2.094446 +170.0976 0.317595 +172.0769 0.3788 +174.0926 0.447128 +176.1081 0.384708 +188.1082 1.916924 +192.1032 49.59472 +202.124 0.201731 +204.103 8.615732 +205.1108 11.952732 +220.1344 60.84717 +221.0201 0.220633 +237.1004 0.477518 +246.1135 0.760397 +264.1242 100 + +# SampleName = Crotetamide +# InChI = InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+ +# InChIKey = LSAMUAYPDHUBQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1754 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010100100000110000011010001100000001011101001000010000001000000101001100000110001111011110010000000000000000000000000000 +58.0653 0.388587 +69.0335 25.099282 +86.0964 100 +154.1225 21.846042 +182.1176 2.93988 + +# SampleName = Ceftazidime +# InChI = InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 +# InChIKey = ORFOPKXBNMVMKC-RDTXWAMCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0150440000652452 +# MSLevel = MS2 +# IonizedPrecursorMass = 547.1064 +# NumPeaks = 176 +# MolecularFingerPrint = 000000010010000000000001000000000001000000101010110010000000000011000011011111111010100110110111111111001100010100001011111101100010100111110111110111111111111111111000000000000000000000000000 +50.0153 0.444694 +53.0387 3.188841 +55.0292 2.781688 +56.0132 0.483554 +57.9872 0.36228 +59.0492 30.014217 +59.9903 14.077737 +62.0061 0.401385 +65.0386 1.809863 +66.0339 2.104932 +67.0291 1.514158 +67.0417 0.837574 +68.0244 4.084069 +68.0495 13.169017 +68.9794 1.776966 +69.0084 0.431276 +69.0336 0.489811 +69.0448 0.621227 +70.9825 0.731258 +70.995 2.060964 +71.9903 9.329841 +72.9981 5.006231 +73.0107 0.591141 +74.006 1.341169 +74.99 0.734704 +78.0339 5.101182 +80.0495 46.217587 +81.0336 0.351869 +81.0448 1.368566 +81.0573 1.403638 +82.0288 0.459285 +82.0526 2.358379 +82.0652 0.357563 +82.9824 2.004775 +82.995 0.478519 +83.9904 3.79775 +84.0029 0.792579 +84.0445 0.716398 +85.0107 48.93177 +85.9695 0.571271 +86.0059 1.615366 +87.0012 1.57785 +87.0441 2.703918 +90.0009 1.520561 +90.0339 0.577478 +91.0415 0.383519 +93.0446 5.528254 +93.0574 0.495359 +94.0401 0.436579 +94.0525 0.766379 +94.9951 1.031093 +95.0604 6.624652 +96.0444 5.986903 +97.0107 42.155905 +97.9934 5.554234 +98.0059 3.322408 +98.0185 0.812424 +98.9774 2.077217 +99.0012 9.830039 +99.9852 2.600364 +100.0091 1.454108 +100.0217 0.768138 +100.9931 2.424515 +104.0495 0.37692 +105.0448 5.096196 +106.0287 4.600593 +106.0526 10.589207 +107.0366 2.57651 +107.0605 15.010677 +108.0683 24.091445 +108.9855 0.462462 +109.0761 0.515058 +110.006 3.350465 +110.035 1.45555 +111.0012 0.669081 +111.0137 2.493462 +111.0315 0.515302 +112.0216 57.031548 +112.0393 3.240361 +113.0295 0.786004 +114.0122 2.032637 +114.0373 0.872352 +114.9962 2.332277 +116.0276 1.434678 +117.012 0.842779 +119.0606 2.048841 +120.0559 0.462193 +121.0398 1.751328 +122.006 8.167283 +123.0137 0.834421 +124.0091 1.85278 +124.0216 5.819291 +125.0043 100 +126.0121 68.440048 +127.0199 2.083033 +128.0278 0.37059 +132.0227 1.634649 +132.0556 0.515131 +133.0066 0.535881 +133.0399 0.444278 +134.0476 0.815357 +134.0712 0.531457 +136.0218 1.839949 +137.0169 2.265237 +138.0008 0.483212 +138.0122 0.694157 +139.0198 19.721643 +139.0324 12.952304 +140.0164 15.720182 +141.0481 5.731843 +142.0071 51.425598 +142.9734 0.687094 +144.0228 8.07111 +144.0558 1.581174 +145.0067 0.419031 +148.0095 0.42238 +149.017 1.362163 +150.0119 0.389434 +150.0246 0.379707 +151.0323 0.494992 +151.0505 0.816359 +151.9915 0.56582 +152.0155 2.97528 +152.028 0.446796 +153.023 10.826768 +154.007 6.627365 +154.0308 0.767356 +156.0112 0.833614 +156.0557 0.660918 +157.0637 0.707062 +158.0711 0.61695 +159.0665 0.424628 +161.017 0.836743 +162.0247 1.607276 +163.0323 3.081889 +166.0308 0.459431 +167.0148 0.823251 +167.0273 4.244301 +168.0111 0.454519 +171.0665 0.710068 +173.0821 0.54727 +174.025 1.597622 +175.0326 1.847868 +176.0275 3.275189 +178.0434 0.506357 +179.0021 0.516377 +181.018 0.838307 +182.002 21.358541 +182.0256 2.851807 +186.0902 0.71806 +188.028 2.02159 +189.0356 2.701523 +190.0193 2.84885 +190.0434 2.500354 +191.0274 2.828393 +191.039 0.355242 +193.0177 0.606929 +195.0044 0.536565 +197.0126 1.623284 +199.0618 0.402485 +203.0273 0.848401 +203.0384 1.850898 +204.0464 0.847692 +204.989 0.460018 +205.0309 0.834372 +205.0544 3.788071 +207.0044 1.746024 +215.0386 1.457578 +216.0232 0.486511 +216.0462 0.397939 +217.0543 3.724184 +222.015 0.564696 +230.0494 0.636038 +232.0418 0.356513 +232.0652 0.527253 +245.0493 0.734777 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +57.0346 0.631645 +58.006 0.763192 +66.035 0.624478 +71.014 1.876399 +72.0217 0.23209 +73.0296 0.994331 +84.0218 0.1933 +85.0295 36.71395 +87.0452 1.087416 +88.0404 1.799656 +89.0245 11.986578 +101.0608 0.103357 +110.0248 6.196025 +117.0713 0.243807 +120.0819 1.30503 +121.066 40.798026 +130.0662 12.219682 +132.0819 2.599204 +142.051 4.561409 +142.0662 0.317898 +144.0819 8.124768 +146.0976 25.449939 +148.1133 13.967045 +156.0817 0.105022 +158.0611 0.351843 +158.0976 0.100449 +159.0691 0.102086 +170.0976 1.126179 +172.0769 1.087356 +174.0925 3.692571 +175.1004 0.327925 +176.0717 0.526457 +176.1082 0.704087 +186.0925 0.267356 +188.1082 3.086371 +191.0954 0.328203 +192.1032 100 +202.1237 0.243958 +204.1031 38.264256 +205.1108 22.18346 +214.0878 0.110793 +218.1188 0.109347 +220.1344 54.166476 +221.0202 0.148977 +231.0904 0.454872 +237.1007 2.088427 +246.1134 0.612321 +264.1241 13.370132 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +55.0189 26.256444 +57.0346 3.735347 +90.035 0.906163 +114.035 38.192395 +115.0427 4.62078 +116.0506 5.379457 +121.0658 1.238895 +128.0505 5.881997 +129.0585 26.082245 +130.0662 100 +131.0376 10.232941 +143.0739 4.749313 +144.0818 8.362338 +145.0533 3.419303 +146.0611 3.534471 +158.0612 3.542698 +161.0482 1.776478 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.034839999983660164 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.9791 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +57.9756 1.885805 +63.9447 0.172698 +102.0349 1.595548 +134.0071 16.365363 +164.9709 0.137345 +165.9791 100 + +# SampleName = Levofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 +# InChIKey = GSDSWSVVBLHKDQ-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999913510546 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +56.0496 2.984793 +58.0652 56.892229 +70.0651 37.229614 +72.0807 20.668786 +82.0652 4.625084 +102.034 5.134934 +104.0494 15.32771 +115.0541 3.492519 +116.0495 9.19329 +120.0446 4.349592 +122.04 91.021159 +123.0355 3.223889 +123.0478 9.516066 +128.0498 3.226275 +129.0449 9.62264 +130.0289 4.879219 +130.0652 4.069366 +132.0446 5.410891 +133.0449 3.299912 +134.0599 2.255444 +136.0557 8.906547 +137.0507 3.38877 +138.035 12.964261 +142.0654 2.887455 +143.0606 8.8337 +144.0446 2.964239 +145.0395 3.416242 +146.0599 8.940591 +148.0557 13.729643 +149.0512 5.30941 +150.035 72.332341 +151.0428 38.614284 +152.038 2.819765 +152.0507 3.976568 +155.0604 3.997554 +156.0682 3.57915 +157.0396 19.019052 +157.0761 2.585614 +158.0236 26.981323 +160.039 2.795152 +160.0558 25.986013 +161.0511 4.420395 +162.0348 4.074898 +162.0585 4.375941 +163.0303 4.40561 +163.0428 4.640128 +163.0663 2.434248 +164.0507 8.505265 +165.0458 30.014705 +166.0301 4.639182 +168.0452 2.587257 +171.0551 22.206477 +172.0633 3.064503 +175.0301 2.407599 +176.0505 5.015344 +177.0461 3.682337 +178.0298 40.766988 +178.0537 4.109419 +179.0376 66.255201 +179.0614 13.739323 +180.0451 21.639804 +184.0634 3.18547 +185.0346 5.185292 +187.0667 2.449743 +188.0504 26.941219 +189.0458 5.390864 +190.0538 8.60131 +191.038 10.634889 +191.0616 3.467821 +192.0457 26.858405 +193.0406 42.144098 +194.0248 12.665638 +194.0485 54.844177 +194.0611 9.899754 +195.0562 3.038593 +199.0499 5.3152 +200.0579 4.427326 +201.0578 3.181146 +203.0251 3.142849 +203.0375 10.126758 +203.061 23.927319 +204.0331 3.533619 +204.0455 27.258344 +205.0408 100 +205.0768 10.038467 +206.0487 4.469284 +207.0562 4.216534 +217.0406 2.539061 +218.049 5.145809 +219.0563 45.113878 +221.0719 39.13902 +229.0773 2.476671 +231.0562 16.092008 +245.0729 3.499174 +261.1031 9.632294 + +# SampleName = Tetracycline +# InChI = InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 +# InChIKey = OFVLGDICTFRJMM-WESIUVDSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110011010010001100010100100111111110111110111111111111000000000000000000000000000 +65.0397 1.632979 +65.9986 5.718588 +68.9982 4.494347 +83.0503 1.145107 +84.0091 30.78608 +86.0248 5.028993 +87.0088 3.734123 +93.0346 2.106641 +96.0091 2.026262 +96.9931 5.828214 +99.0087 6.859444 +100.0767 5.07722 +109.0295 13.387728 +111.0088 2.607061 +111.0452 19.154336 +119.0137 1.196135 +119.0499 1.102481 +121.0294 2.041301 +123.0451 4.538011 +124.0041 1.070952 +124.0164 4.551079 +125.072 29.207033 +126.0196 4.483457 +126.0561 19.839471 +133.0297 8.994295 +134.0248 3.681851 +135.0088 15.641228 +135.0452 100 +136.0402 5.006176 +137.0246 1.794358 +139.0149 6.120792 +142.0146 8.569897 +142.9986 6.951542 +145.0294 6.189243 +146.0371 1.454694 +147.0451 5.466045 +149.0242 6.463048 +152.0353 2.061422 +153.0194 1.124572 +159.0451 1.176533 +161.0243 98.135324 +162.0197 10.310012 +163.0034 4.047547 +163.0399 7.390252 +169.0619 3.738271 +172.053 1.462058 +173.0606 7.535037 +175.0399 3.544844 +180.0301 6.426437 +183.0815 1.35098 +187.0402 1.771229 +187.0766 18.960494 +189.0552 1.255252 +201.0923 3.768867 +211.0758 1.848289 +214.0634 2.04908 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.024203999998917425 +# MSLevel = MS2 +# IonizedPrecursorMass = 456.1776 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +50.0036 21.3144 +55.0188 2.568729 +63.0239 3.017358 +64.0193 1.188124 +65.0033 13.329303 +65.0397 12.247399 +65.9985 100 +67.0189 1.430664 +68.0142 2.823639 +68.9982 9.733759 +76.0193 3.368674 +79.0188 1.463239 +84.009 0.944512 +89.0396 1.387863 +90.0348 3.838992 +91.0187 1.46126 +93.0344 3.126216 +96.009 1.20404 +107.0499 0.776029 +108.0215 0.981045 +109.0294 1.172702 +114.0349 10.470945 +116.0507 6.775778 +117.0346 7.802923 +118.0299 4.812285 +130.0421 1.508019 +131.0375 2.652847 +140.0505 1.132623 +142.03 0.93107 +143.0504 0.907319 +144.0454 9.975062 +145.0296 3.359107 +155.0376 4.362997 +156.0456 1.315785 +158.0377 2.089175 +164.0502 0.977252 +166.0658 0.804728 +167.0502 1.320486 +168.045 1.614569 +170.061 1.320568 +172.0403 4.097695 +181.0537 0.869878 +183.0322 1.065823 +184.0404 5.360866 +186.0557 0.758628 +192.045 1.369637 +195.0449 0.801924 +205.0531 1.434375 +220.0405 1.154477 + +# SampleName = Crotetamide +# InChI = InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+ +# InChIKey = LSAMUAYPDHUBQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1754 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010100100000110000011010001100000001011101001000010000001000000101001100000110001111011110010000000000000000000000000000 +58.0653 1.107491 +69.0335 47.177905 +86.0964 100 +154.1225 2.295958 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017159999998739295 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9936 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +50.0151 5.967975 +51.023 4.841994 +52.0182 0.148192 +53.0022 2.997146 +53.0386 11.155795 +53.9975 0.644429 +54.0464 0.135387 +55.0178 0.998661 +56.0495 0.304618 +57.9872 4.32087 +59.9665 0.106015 +59.9902 0.135241 +61.0073 0.117553 +62.0151 1.112966 +63.023 22.527136 +64.0182 6.066397 +64.0307 1.606036 +65.0386 100 +66.0339 0.629649 +66.0464 9.602184 +67.0417 0.420667 +68.9793 38.725628 +70.995 0.407943 +74.015 0.177305 +75.0228 0.651995 +76.0179 0.130097 +76.0306 0.310163 +77.0385 22.171203 +78.0087 0.100188 +78.0464 0.326232 +80.0494 29.526651 +80.9793 0.440517 +81.0335 1.874364 +81.9872 13.105529 +82.995 1.347115 +83.9903 0.352655 +84.0028 2.353736 +90.0339 19.207959 +91.0417 9.088754 +92.0494 1.921308 +92.9794 3.538078 +93.9745 0.113292 +94.0413 0.361764 +95.0492 33.783987 +96.0027 0.299859 +96.0444 0.171514 +97.0107 2.26043 +103.0418 0.173973 +105.0448 17.04879 +106.995 3.984032 +108.0028 49.013548 +109.0107 26.910417 +110.0185 3.396136 +123.0137 0.463273 +124.0216 2.56135 +132.9981 1.265522 +134.0059 2.012398 +135.0137 19.51999 +136.0216 9.630032 +166.9858 0.115304 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042931999985285074 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2177 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +181.1022 0.104634 +239.1428 0.244996 +267.1741 0.122196 +307.1692 0.267422 +325.1797 0.64296 +343.1909 0.387947 +385.2011 0.337341 +403.2114 0.144152 +423.2178 100 + +# SampleName = Metoxuron +# InChI = InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) +# InChIKey = DSRNRYQBBJQVCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031335999977955 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0738 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010110001010010001100000111000101111000111010001111111111000000000000000000000000000 +72.0443 32.315652 +156.0208 0.172018 +184.0161 0.345163 +229.0737 100 + +# SampleName = Prednisone +# InChI = InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = XOFYZVNMUHMLCC-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 6.799996299378108E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1853 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +93.0699 1.776702 +95.0491 0.563527 +95.0856 0.64929 +99.0441 0.119429 +101.0598 1.350344 +107.0858 0.610338 +109.0649 1.077878 +109.1011 0.12381 +111.0806 0.557932 +115.0753 0.137929 +119.0855 0.384992 +121.0648 0.626118 +123.0804 0.670386 +135.0805 1.652724 +137.0962 2.200451 +139.0752 0.685792 +145.0648 0.139911 +147.0805 11.139922 +151.0759 0.16232 +153.0911 1.602574 +159.0806 2.161835 +161.0962 2.209688 +163.0755 1.187754 +165.0911 0.609772 +171.0805 3.659844 +173.096 2.058512 +175.0753 0.144707 +177.0909 0.186233 +181.0859 2.088719 +183.1017 3.761758 +185.0594 0.193167 +185.0964 0.667585 +187.0755 2.060844 +187.1119 0.456336 +189.091 0.581489 +195.1016 0.149338 +197.0961 2.566926 +199.1115 1.284612 +201.1276 0.107927 +203.1066 0.388031 +209.0964 1.002036 +211.1117 0.892757 +213.0909 0.444318 +213.1276 4.956773 +215.1067 0.857496 +221.0963 0.781417 +223.112 1.882887 +225.0909 0.489663 +225.1273 1.514787 +227.1069 0.566598 +227.1429 0.404649 +235.1119 1.136983 +237.1275 9.206453 +239.1068 3.410604 +239.1431 1.079573 +241.1224 0.565622 +247.1117 0.359855 +249.1274 0.539819 +251.1427 0.706803 +253.1225 5.373059 +253.1587 1.095386 +255.1381 2.881839 +255.1749 0.216614 +261.1274 4.012459 +262.1356 0.109385 +263.1431 5.12729 +264.1512 0.610397 +265.1222 0.670763 +265.1587 10.212109 +267.138 15.185479 +267.1743 1.133646 +275.1436 0.881223 +277.1589 6.057977 +279.1384 1.163729 +281.1537 3.625654 +283.1693 4.596772 +287.1433 3.487267 +293.1536 3.636928 +295.1694 22.052669 +297.1488 1.426884 +299.1654 0.124028 +305.1538 14.587201 +311.1643 4.127394 +313.18 32.209611 +323.1644 30.764803 +329.1748 0.650381 +331.19 0.194477 +341.1751 72.831964 +359.1856 100 + +# SampleName = Tetracycline +# InChI = InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 +# InChIKey = OFVLGDICTFRJMM-WESIUVDSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110011010010001100010100100111111110111110111111111111000000000000000000000000000 +63.024 9.72232 +65.0397 4.825508 +65.9985 7.437457 +68.9982 8.440409 +83.0502 7.225024 +84.0091 16.129672 +86.0247 1.65907 +87.0088 0.461447 +93.0346 21.962616 +95.0138 3.507649 +96.0092 4.165881 +96.9932 3.62945 +105.0347 2.1453 +109.0296 13.5077 +111.0452 12.233487 +117.0347 13.359686 +119.0138 4.554205 +119.0501 2.447095 +121.0295 2.89928 +123.0454 1.673533 +124.0166 1.640715 +125.0717 1.370596 +126.0197 0.483439 +126.0561 5.323833 +133.0294 3.845223 +134.0249 4.963337 +135.0089 11.245252 +135.0452 100 +136.0402 1.559853 +137.0242 1.116633 +139.0148 7.075776 +142.9985 0.772927 +145.0296 5.526243 +146.0375 0.706317 +147.0451 2.503428 +149.0245 1.838979 +152.0353 0.528311 +159.0452 0.745903 +161.0244 37.267934 +162.0196 1.568776 +163.0039 0.626343 +172.0525 2.753711 +173.0607 5.395095 +174.0319 0.771616 +175.0392 0.433323 +183.0811 0.612514 +187.0398 3.081643 +214.0637 0.57572 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04658400007429009 +# MSLevel = MS2 +# IonizedPrecursorMass = 910.492 +# NumPeaks = 164 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +65.0386 8.23551 +67.0416 0.855186 +67.0542 3.986918 +68.0494 1.469482 +69.0335 3.064852 +69.0698 1.773364 +70.0286 0.204667 +70.0651 1.295114 +71.0126 0.124874 +72.0807 0.148809 +74.0236 2.734248 +77.0385 3.15615 +78.0464 0.44179 +79.0542 27.190385 +80.0494 5.513102 +81.0335 0.576314 +81.0447 0.123817 +81.0572 0.410812 +81.0699 1.797354 +82.0287 2.821574 +82.0651 13.551082 +83.049 0.332499 +83.0602 0.110565 +83.0855 0.110385 +84.0443 16.074724 +84.0808 1.729851 +85.0284 2.134274 +86.06 1.678593 +86.0964 11.343749 +88.0392 0.139214 +89.0385 0.188537 +89.0711 0.172952 +91.0542 81.949319 +92.0495 0.154116 +92.0619 2.398327 +93.0698 15.576766 +94.0651 3.875469 +94.0732 0.628986 +94.0776 0.435834 +95.0491 32.56889 +95.0855 1.992028 +96.0444 0.712649 +96.0525 0.999144 +96.0682 0.785866 +96.0807 1.523263 +97.076 0.458944 +98.0601 0.205322 +99.0917 7.058659 +100.0392 0.198658 +102.0464 2.224892 +102.055 0.995284 +103.0542 100 +104.0575 3.725193 +104.0619 0.565672 +105.0447 5.650677 +105.0698 49.560022 +106.0524 0.876456 +106.0651 0.524044 +106.0732 1.437537 +106.0773 0.274091 +107.0855 46.405621 +108.0681 1.347715 +108.0806 0.99779 +109.0647 11.111326 +110.06 3.039588 +110.0681 0.42989 +110.0964 0.614441 +112.0391 0.129401 +112.0758 0.13069 +112.112 0.124755 +113.0233 4.149462 +115.0542 11.668559 +116.0576 0.563516 +116.062 1.786855 +117.0573 0.65101 +117.0698 7.595869 +118.0651 0.726181 +118.0775 0.193449 +119.0603 3.351567 +119.0855 3.555939 +120.0529 0.132827 +120.057 1.801041 +120.0807 1.868998 +120.0892 0.162802 +120.0932 1.811434 +121.0648 0.5141 +121.076 8.032145 +121.101 0.465497 +122.0599 0.974448 +122.0797 0.186344 +122.0838 1.01931 +122.0965 0.778907 +123.0917 1.039576 +124.0519 0.128705 +124.0757 0.436075 +124.1119 0.415231 +125.0709 0.174 +127.0865 24.753133 +128.062 5.254111 +128.0898 0.755861 +129.0698 3.87816 +130.0497 0.575204 +130.0651 1.314456 +130.0776 1.643157 +131.0731 0.481835 +131.0855 4.504793 +132.0807 0.903841 +132.0887 0.149999 +133.0648 0.384433 +133.101 1.057751 +134.0965 0.62074 +135.0803 4.01863 +135.1167 2.688723 +136.0756 0.100999 +136.0836 0.120114 +136.1121 0.110654 +137.0958 0.124196 +138.0547 0.882149 +139.0866 0.775879 +140.0703 0.127852 +141.0697 1.278352 +142.0777 0.538201 +143.0731 0.394079 +143.0856 0.859394 +144.0808 0.627482 +144.0933 0.187358 +145.0647 0.760638 +145.0887 0.248518 +145.1012 0.995759 +146.0963 1.166379 +148.112 0.188909 +149.0709 3.279572 +151.0868 0.326723 +152.062 0.464261 +153.0698 0.515159 +154.0776 0.440838 +155.0601 0.153689 +155.0862 0.682433 +156.0654 0.123766 +158.0965 0.191978 +159.0804 0.371062 +159.1166 0.126846 +160.1117 0.371951 +163.1116 0.413765 +165.0698 2.620164 +166.0782 0.751208 +167.081 4.109332 +168.0655 0.156922 +168.085 0.13152 +168.0929 0.151518 +172.1118 0.169851 +173.0959 0.206903 +174.0909 0.142243 +178.0776 0.929278 +179.0854 1.717201 +180.0932 0.488183 +181.1015 0.331795 +184.1119 0.197815 +191.0853 0.110007 +192.0932 0.385599 +193.1009 0.50818 +194.1088 0.184255 +195.0759 0.722031 +217.1007 0.123813 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038668000001962355 +# MSLevel = MS2 +# IonizedPrecursorMass = 1002.5183 +# NumPeaks = 154 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +70.0651 0.185441 +71.0128 0.155437 +74.0237 1.096256 +74.0965 0.101461 +77.0385 3.322403 +78.0464 0.47466 +79.0542 20.802408 +80.0495 4.961156 +81.0335 0.407759 +81.0447 0.188011 +81.0572 0.617134 +81.0699 1.618849 +82.0287 2.049554 +82.0651 9.584277 +83.0492 0.117464 +84.0444 10.70166 +84.0808 0.593036 +85.0284 1.649532 +86.06 1.24811 +86.0964 7.627106 +89.0385 0.127619 +91.0542 100 +92.0493 0.332465 +92.0619 1.561676 +93.0698 12.048949 +94.0651 3.221668 +94.0777 0.321946 +95.0491 30.090501 +96.0445 0.68131 +96.0682 0.578415 +96.0807 0.921253 +97.0761 0.318722 +99.0917 4.750686 +102.0464 1.584603 +102.0551 0.6696 +103.0542 75.743536 +104.0576 0.396167 +104.0619 0.559052 +105.0447 5.30986 +105.0699 37.184949 +106.0415 0.142711 +106.0524 1.078974 +106.065 0.764112 +106.0777 0.382041 +107.0491 4.454074 +107.0855 33.980248 +108.0443 0.145058 +108.0681 1.393552 +108.0807 0.833721 +109.0648 8.548184 +110.06 2.182016 +110.0965 0.403471 +111.055 0.103719 +111.0915 0.147667 +112.0392 0.126481 +112.0755 0.170654 +113.0233 3.096527 +115.0542 9.96751 +116.062 1.205166 +117.0571 0.767815 +117.0698 6.067197 +118.0651 1.634927 +119.0491 10.740842 +119.0603 2.288772 +119.0855 2.676972 +120.0529 0.175642 +120.0569 1.173757 +120.0807 1.477212 +120.0934 1.094966 +121.0647 0.81182 +121.076 6.97791 +122.06 0.962932 +122.0837 0.898668 +122.0964 0.561576 +123.0807 0.103011 +123.0917 0.716623 +124.0517 0.125015 +124.0757 0.696297 +124.1121 0.345606 +125.0709 0.146387 +126.0547 0.109482 +127.0865 19.494092 +128.062 4.704742 +129.0698 3.040571 +130.0498 0.432105 +130.0651 1.430775 +130.0777 1.228895 +131.073 0.676084 +131.0855 3.542285 +132.0808 0.516385 +133.0522 0.136613 +133.0648 0.474339 +133.0889 0.113009 +133.1012 1.152795 +134.06 0.448285 +134.0966 0.644411 +135.0676 0.257801 +135.0804 2.571969 +135.1167 2.196751 +136.0756 9.650158 +137.0712 0.156486 +138.0549 0.642249 +139.0864 0.737076 +141.0698 1.60716 +142.0777 0.161784 +143.073 0.175903 +143.0857 0.64703 +144.0445 0.46344 +144.057 0.119877 +144.0809 0.478676 +144.0934 0.166591 +145.0648 1.156282 +145.0885 0.153486 +145.1013 0.837578 +146.06 1.793663 +146.0965 0.759024 +147.0678 0.125796 +148.1119 0.177292 +149.0709 2.190402 +150.055 0.188257 +151.0865 0.122632 +152.062 0.386042 +153.0699 0.538728 +154.0775 0.327747 +155.0602 0.404299 +155.0852 0.150538 +157.0647 0.111609 +158.0964 0.366239 +159.068 0.496793 +159.0805 0.528939 +159.1171 0.105976 +160.076 0.109963 +160.1121 0.100552 +162.0549 0.76358 +162.0912 0.169604 +162.1275 0.11887 +163.1115 0.198526 +165.0698 3.007042 +166.0777 0.947178 +167.081 3.545895 +168.0655 0.336021 +172.1124 0.13311 +173.096 0.178063 +174.0914 0.161003 +178.0776 0.795409 +179.0856 1.432295 +180.0933 0.365272 +181.1012 0.112017 +191.0855 0.120565 +192.0932 0.334896 +193.101 0.404435 +195.0762 0.406535 +202.0776 0.140517 +217.1011 0.190652 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009331999876849295 +# MSLevel = MS2 +# IonizedPrecursorMass = 1000.5037 +# NumPeaks = 192 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +70.0299 0.31027 +71.0139 0.146739 +71.0251 0.423376 +72.0091 0.493268 +72.0455 2.420154 +73.0295 2.229295 +73.0408 0.304495 +74.0247 4.744777 +80.0506 0.767582 +81.0221 0.11132 +82.0298 2.785649 +82.0662 1.554046 +83.0251 0.698041 +84.0455 4.289222 +84.082 0.316826 +85.0295 0.131502 +85.0407 0.573492 +86.0247 0.484419 +86.0613 0.303986 +87.0564 3.078251 +88.0405 0.865951 +91.0554 0.421863 +93.0346 1.070326 +94.0297 0.355841 +95.0251 0.840253 +96.0454 1.359258 +96.0819 0.341377 +97.0045 0.141517 +97.0408 2.304666 +97.0773 0.140109 +98.0122 0.335805 +98.0247 1.322213 +98.0612 1.525256 +99.02 0.685801 +99.0564 12.550038 +100.0041 0.892521 +100.0404 2.399382 +100.0767 0.138301 +101.0721 0.590764 +102.0561 0.545029 +106.0423 0.292533 +107.0502 0.466589 +108.033 0.415776 +108.0456 0.758318 +108.0819 0.103377 +109.0171 0.490554 +109.0408 0.994252 +109.0772 0.863031 +110.0248 31.510181 +111.0088 0.149961 +111.02 1.11231 +111.0324 0.146364 +111.0564 1.884186 +112.0404 6.899645 +112.0768 1.786435 +113.0357 2.953417 +114.0925 0.311584 +117.0346 0.37427 +119.0502 14.276918 +120.0454 0.352208 +120.082 0.105598 +121.0533 0.25535 +122.0247 0.60342 +122.0486 0.41957 +122.0612 0.943568 +122.0976 0.650264 +123.0326 0.823019 +123.0564 6.474373 +124.0403 20.97542 +125.0356 1.600102 +125.0594 0.130471 +125.072 2.347897 +126.056 0.605165 +127.0514 6.193123 +127.0877 1.429668 +128.0354 100 +129.1033 17.712157 +130.051 1.48997 +130.0872 2.620042 +131.0866 4.023131 +133.0534 0.1179 +134.0612 0.808295 +135.0326 0.108622 +135.0564 0.741605 +136.0403 0.703592 +136.0768 0.566768 +136.1132 0.607309 +137.048 0.382319 +137.0595 0.102078 +137.072 1.109799 +138.0435 1.678671 +138.056 1.899626 +138.0925 0.169048 +139.0514 0.6632 +139.0876 11.874994 +140.0717 1.366177 +140.108 0.46153 +141.067 3.736937 +142.0508 0.938742 +144.0453 0.360473 +145.0294 2.492964 +145.0618 0.446302 +146.0458 0.137168 +146.0611 0.146174 +147.0563 0.113977 +148.0766 0.323035 +149.0354 1.364795 +149.072 0.959547 +150.0197 0.671964 +150.0559 3.482722 +150.0922 0.375318 +151.0512 0.494251 +151.0875 0.719919 +152.0352 0.351721 +152.0717 0.37029 +152.083 1.179729 +153.0668 13.29191 +153.1032 1.492288 +154.0747 0.16174 +154.0872 0.154236 +154.0984 0.350219 +155.0825 6.932894 +155.1189 1.492356 +157.0979 0.407774 +157.1345 0.554164 +158.0933 0.352162 +160.0404 0.278237 +162.0559 8.119291 +163.0877 0.274403 +164.059 0.319134 +164.0717 0.473868 +164.083 0.157682 +165.0668 1.449616 +165.1031 19.985818 +166.0619 0.281769 +166.0871 0.966105 +166.0983 0.702368 +167.046 1.125933 +167.0824 4.047282 +167.1188 0.593006 +169.0617 0.102048 +169.0981 0.27382 +169.1347 0.479789 +170.0933 3.954516 +171.0773 0.413372 +171.1134 0.650316 +174.0923 0.10434 +175.0508 0.127865 +177.1029 0.407126 +179.0825 0.542634 +179.119 0.810648 +180.0779 0.63561 +180.1141 9.113453 +181.0618 1.407318 +181.0981 1.227459 +181.1344 0.143285 +182.1296 14.958573 +183.1136 2.863602 +184.0616 0.442387 +184.1091 0.143678 +185.0567 0.110348 +185.1293 0.152339 +186.0924 0.127694 +189.0667 0.166591 +194.13 0.498905 +195.0774 0.13224 +195.1137 0.929425 +196.1452 0.363938 +197.1297 0.428213 +198.1247 3.154546 +200.1404 10.752773 +201.1243 0.327985 +202.0874 0.422596 +205.0618 0.759521 +205.0984 0.337508 +207.1012 0.278558 +208.109 1.376098 +210.0889 0.331026 +211.0725 1.162053 +212.1406 0.980021 +214.0875 0.108836 +220.1089 0.272562 +222.1248 0.495362 +222.1612 0.520828 +223.1094 0.165177 +224.1427 0.12138 +226.1199 1.088663 +229.0979 0.109938 +230.0822 0.143896 +237.1645 0.273571 +240.1725 0.105938 +265.1672 0.687196 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +83.0502 0.25263 +95.0502 0.178271 +107.0501 0.178455 +121.0657 0.899349 +123.0452 0.217633 +133.0657 0.842212 + +# SampleName = Pheniramine-N-oxide +# InChI = InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = OBBDJQMNZLQVAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.1648 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001011000010010000000000110000001100010101000000001100110110110110000001000011000101101111001011010111111000000000000000000000000000 +50.0151 4.373914 +51.023 3.8161 +52.0182 0.381427 +53.0022 1.130484 +53.0386 1.243282 +62.0151 2.296259 +63.0229 6.60171 +64.0308 0.507343 +65.0386 28.705214 +66.0464 2.107259 +67.0416 0.44477 +67.9892 0.108226 +75.0229 2.997435 +76.0306 0.458213 +77.0386 2.319429 +78.0338 10.936098 +79.0416 1.157916 +80.0495 0.458476 +81.0336 0.13911 +87.023 0.924682 +88.0308 2.170169 +89.0386 23.346235 +90.0465 11.532059 +91.0543 34.637016 +92.0495 1.979653 +93.0574 3.926184 +95.0366 0.397655 +95.0492 3.009823 +96.0444 12.417684 +101.0386 0.590343 +102.0465 1.857804 +103.0543 0.404188 +104.0495 1.792069 +105.0448 1.880017 +110.06 0.811479 +113.0386 7.448492 +114.0464 3.11559 +115.0543 22.116597 +116.0495 3.741521 +116.062 0.45133 +117.0573 39.17851 +118.0651 35.081856 +119.0492 0.583679 +126.0464 1.718337 +127.0417 0.510524 +127.0542 0.795923 +128.0495 3.46676 +128.0621 0.725329 +129.0446 1.695529 +130.0402 0.400372 +130.0651 0.166352 +132.0571 1.65298 +134.0602 0.166749 +138.0463 1.174048 +139.0543 100 +140.0495 41.551579 +140.0618 7.570445 +141.0573 1.570916 +141.0696 0.651165 +145.065 0.164415 +146.0599 0.88533 +150.0464 0.450999 +152.0621 3.865182 +153.0572 0.168111 +153.0702 0.117637 +154.0652 0.369548 +155.0605 0.495118 +164.0496 2.386124 +165.0575 2.484351 +165.0699 0.789891 +166.0652 64.452807 +167.073 38.387893 +168.0808 0.1404 +169.0646 0.586006 +176.0626 0.102301 +178.0654 1.085017 +179.073 0.396163 +180.0805 0.755372 +183.068 0.114346 +184.0755 0.598087 +191.0729 1.654738 +192.0807 1.304867 +193.0886 0.78624 +194.0964 0.201874 + +# SampleName = Microcystin-YR +# InChI = InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1 +# InChIKey = OWHASZQTEFAUJC-NOEZPATISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043636000100377714 +# MSLevel = MS2 +# IonizedPrecursorMass = 1043.5208 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011110011111111011110011000111111111111111111111111111111000000000000000000000000000 +72.0091 3.061576 +72.0455 9.917963 +73.0296 2.473188 +73.0407 31.822511 +74.0248 10.782817 +80.0505 4.418721 +81.022 0.90356 +81.0459 2.164833 +82.0173 1.831945 +82.0299 11.025679 +83.0251 13.937422 +83.0615 2.441209 +84.0455 15.684079 +85.0407 3.309764 +85.0659 0.471437 +86.0612 0.557469 +87.0564 14.891783 +88.0404 1.549859 +91.0553 2.167879 +92.0507 0.4198 +93.0346 20.593714 +94.0298 2.726725 +95.0251 6.26186 +95.0377 1.530021 +95.0501 0.628538 +96.0329 2.174515 +96.0456 3.349011 +97.0407 8.023909 +98.0123 2.943858 +98.0247 1.803102 +98.0611 0.410005 +99.02 9.873593 +99.0564 12.14012 +101.0358 0.576291 +101.072 1.502487 +102.0561 0.562863 +106.0425 0.637136 +106.0661 0.553745 +107.0503 4.937259 +107.0616 1.070523 +108.0328 4.563409 +108.0455 3.314684 +109.017 4.260131 +109.0408 42.283973 +110.0248 41.386033 +110.0359 2.110532 +110.0485 3.853128 +111.02 7.916505 +111.0326 0.480645 +111.0564 2.552585 +112.0404 9.006504 +112.0768 0.738131 +113.0357 12.721512 +113.0721 4.502835 +117.0346 4.74617 +119.0502 100 +120.0331 1.438527 +120.0455 7.258718 +121.03 0.626258 +121.0406 1.619483 +121.0774 0.490214 +122.0248 0.749528 +122.0486 2.118544 +122.0612 0.691143 +122.0977 0.66792 +123.0199 2.632207 +123.0327 4.341153 +123.0439 1.865301 +123.0564 5.597032 +124.0279 0.745759 +124.0404 9.831389 +124.0515 7.391038 +124.0769 0.792431 +125.0356 2.54446 +125.0594 0.686043 +125.0721 2.311348 +126.0673 19.151869 +127.0513 9.917985 +128.0353 19.918978 +130.0985 0.89153 +131.0379 3.332987 +132.0456 1.837632 +133.0533 11.007646 +134.0612 5.713757 +135.0326 2.39492 +135.0563 0.868307 +136.0404 0.880539 +136.0768 0.494051 +137.0482 0.738379 +137.0595 0.545598 +137.0719 0.690692 +138.0435 5.319392 +138.0562 0.537473 +138.0677 0.493193 +139.0516 0.699516 +140.083 1.622078 +142.0621 1.881077 +144.0454 14.731862 +144.0777 5.934411 +145.0658 0.540046 +146.0605 0.393079 +148.0406 0.419349 +149.0484 0.399262 +149.0718 0.740591 +150.0559 3.440978 +152.0468 1.771461 +152.0826 0.757788 +153.0673 1.123333 +153.1033 0.436546 +154.0986 0.692001 +157.0531 1.462902 +160.0403 2.067065 +162.0559 6.040574 +180.1148 0.424788 +181.0982 1.627788 +193.0729 0.523164 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04897999991726465 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.9891 +# NumPeaks = 154 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +52.0181 0.252522 +61.9791 1.621721 +62.9632 0.111112 +66.9745 0.29748 +67.029 0.117448 +68.013 0.304225 +72.9838 0.535107 +73.0197 0.666183 +73.0322 0.124336 +74.0036 9.363094 +75.0102 0.297349 +76.0179 0.765664 +78.9847 0.332076 +82.9448 0.207893 +84.9839 0.740686 +85.0396 0.228734 +85.9791 0.29815 +87.9947 0.332512 +88.9789 0.459476 +89.0509 0.590475 +92.0306 8.508288 +97.979 0.453515 +99.0427 3.108436 +99.9948 0.93009 +101.0134 2.577857 +102.0105 1.928364 +103.029 0.402858 +109.9792 9.529905 +111.9948 3.316718 +112.99 0.134892 +115.0057 0.428942 +115.9899 0.138492 +118.9449 0.115073 +119.024 1.129923 +121.0395 0.136957 +125.9979 0.316651 +127.0058 2.39588 +127.9897 5.379913 +128.9974 0.242835 +130.0054 0.541269 +133.9558 1.190815 +135.9715 0.482273 +136.9901 18.923917 +137.9979 1.963901 +139.0058 28.886907 +140.0135 0.742901 +143.0008 0.318844 +143.0477 0.557095 +144.0556 0.302541 +145.0164 0.57464 +145.9559 35.416205 +146.0003 13.412594 +146.9638 2.082987 +147.9715 1.355441 +149.0395 6.19544 +149.9506 0.130322 +151.0056 0.442962 +151.0182 0.552841 +152.0134 0.438025 +152.0263 0.564996 +153.0214 0.436221 +153.9929 0.135883 +154.0164 0.244125 +155.0006 72.170781 +156.008 0.104184 +157.9559 27.264472 +158.9511 0.323094 +159.9715 0.288089 +160.9668 1.072318 +163.9664 100 +164.985 0.912482 +166.0167 0.120596 +169.0162 0.76912 +170.951 2.055589 +170.9957 0.561953 +171.9587 0.69712 +172.9668 34.884869 +173.9508 4.043724 +173.9746 23.123766 +174.9824 0.647231 +175.9664 3.204215 +178.0166 29.599834 +178.9536 0.238438 +179.0246 0.412368 +179.9959 0.983925 +180.0323 2.600865 +180.9623 0.213239 +181.0037 1.310916 +181.0401 1.663852 +182.0115 26.859475 +184.0074 0.123714 +184.9914 0.251075 +185.9874 0.293182 +186.9824 60.199845 +187.9777 0.467648 +188.0692 0.97176 +188.9616 1.779916 +190.9773 2.623866 +191.9613 0.367141 +194.0113 0.135332 +197.9622 0.349023 +198.9461 33.480074 +199.9539 0.362473 +200.9617 2.727303 +201.9695 0.695673 +202.9569 0.41625 +204.9568 0.129207 +204.9932 0.217984 +206.0008 0.311711 +209.0225 0.124219 +209.9864 0.605848 +212.0021 3.70384 +212.9855 0.113704 +213.9933 5.027005 +215.001 0.728929 +215.9728 0.384844 +216.009 1.116364 +216.939 0.34107 +216.9567 0.363575 +216.9805 0.212797 +217.9681 0.322349 +218.9523 3.85354 +221.0225 1.466566 +222.0303 2.042404 +223.0382 17.528353 +225.9572 0.445539 +226.9647 1.345342 +231.0005 1.460856 +232.0084 43.942636 +237.0581 0.646018 +239.9726 0.11396 +240.98 0.255902 +241.988 0.527707 +245.9632 7.469785 +246.024 0.990837 +246.971 2.35831 +252.0205 0.131668 +253.0285 0.352562 +256.9991 3.202961 +258.007 7.221705 +259.0195 1.086387 +267.9913 0.20835 +271.019 1.734723 +272.0271 7.27804 +273.0349 61.583605 +274.0426 0.716888 +279.9851 8.809213 +286.9896 1.384818 +287.9978 0.673581 +306.9961 1.26806 +308.0037 1.019889 +318.9862 0.645603 +321.0125 0.101105 +336.9913 0.22828 + +# SampleName = Microcystin-YR +# InChI = InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1 +# InChIKey = OWHASZQTEFAUJC-NOEZPATISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008363999995708582 +# MSLevel = MS2 +# IonizedPrecursorMass = 1045.5353 +# NumPeaks = 191 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011110011111111011110011000111111111111111111111111111111000000000000000000000000000 +73.0635 0.222122 +74.015 0.122119 +74.0237 0.399968 +74.0601 0.168443 +75.023 0.228757 +77.0386 5.04735 +78.0464 0.203803 +79.0543 12.917477 +80.0495 3.235337 +81.0334 0.832311 +81.0447 0.151639 +81.0699 0.591022 +82.0288 2.621886 +82.0652 6.004563 +83.0604 0.388683 +84.0444 13.893419 +85.0285 1.188488 +85.0761 1.291714 +86.06 1.591659 +87.0791 0.460864 +88.0758 0.150883 +89.0385 0.517909 +91.0542 58.017305 +92.0496 0.127245 +92.062 0.550098 +93.0699 9.663041 +94.0289 0.150208 +94.0651 2.283755 +95.0491 31.402126 +95.0604 3.609098 +96.0444 1.365317 +96.0681 0.227094 +96.0807 0.680849 +97.0761 5.594885 +98.0601 7.233104 +99.0189 2.554826 +99.0917 5.190726 +100.0757 0.390017 +102.0465 2.171143 +102.055 0.824128 +103.0543 100 +104.0576 0.578114 +104.062 0.188578 +105.0448 5.564549 +105.0699 40.231008 +106.0525 0.405503 +106.0652 0.383246 +106.0777 0.192728 +107.0492 3.510374 +107.0855 28.514044 +108.0442 0.196896 +108.0681 0.715736 +108.0806 0.988002 +109.0648 4.17393 +109.0761 0.399691 +110.0237 0.370604 +110.0601 1.716979 +110.0714 0.114895 +110.0964 0.210452 +111.0553 0.231487 +111.0917 0.213844 +112.0392 0.685476 +112.087 7.502319 +113.0234 2.811782 +113.071 1.92559 +114.055 0.8222 +114.1027 1.219614 +115.0543 14.086022 +115.0867 3.608525 +116.062 0.989682 +116.0705 0.410691 +117.0699 11.601877 +118.0651 0.954421 +119.0492 8.506527 +119.0605 1.246431 +119.0856 2.216187 +120.0531 0.13566 +120.057 2.088588 +120.0808 2.560362 +120.0934 0.574585 +121.0648 0.668448 +121.076 3.669796 +122.0601 0.511865 +122.0713 0.407683 +122.0839 0.405185 +122.0965 0.603671 +123.0553 0.892147 +123.0917 1.118798 +124.0393 0.221045 +124.0515 0.104917 +124.0757 0.745414 +124.112 0.183703 +125.0711 0.831709 +126.0662 0.110144 +127.0866 25.367907 +128.0344 0.379059 +128.062 1.893166 +128.0702 0.163129 +129.0699 1.414153 +130.0498 1.341529 +130.0652 0.605051 +130.0779 0.200254 +130.0974 0.946683 +131.0856 1.993224 +132.0807 0.380963 +133.0647 0.135887 +133.076 0.107076 +133.1012 0.820856 +134.0601 0.582674 +134.0965 0.420503 +135.0804 11.253024 +135.1168 3.611154 +136.0756 16.944661 +137.0712 0.122369 +137.1073 0.169041 +138.0548 1.036313 +138.0661 0.286607 +138.0913 0.169925 +138.1025 0.167006 +139.0864 0.210541 +139.0977 0.23195 +140.0706 0.16259 +140.0818 1.16135 +141.0657 4.813742 +142.0777 0.166467 +143.0733 0.124215 +143.0856 0.594645 +144.081 0.393086 +145.0649 0.504706 +145.0888 0.112009 +145.1012 0.858857 +146.0602 0.876485 +146.0965 0.466701 +147.0441 0.728469 +148.0758 0.230191 +148.1123 0.367578 +149.071 3.53536 +150.0548 0.128272 +150.0911 0.147953 +150.1027 0.424989 +151.0866 0.503954 +152.062 0.109534 +152.0821 0.129799 +153.0701 0.145505 +153.1022 0.718635 +154.0776 0.19768 +154.0863 0.134515 +155.0815 0.488027 +157.102 0.135436 +157.1086 0.543315 +158.0918 0.172443 +158.0972 0.128878 +159.0804 0.12578 +159.1169 0.18808 +160.0758 0.580123 +160.112 0.158005 +161.0965 0.123242 +162.0552 0.174912 +162.0914 0.388932 +162.1025 0.239559 +162.128 0.233134 +163.0864 0.237813 +163.1119 0.53517 +164.0706 0.543467 +164.1068 0.128757 +165.0701 1.062434 +166.0777 0.428012 +166.0972 0.120864 +167.0814 6.714347 +168.0654 0.939132 +170.0965 0.68645 +172.1121 0.988018 +174.091 0.200241 +176.107 0.171273 +178.0973 0.599043 +179.0854 0.545813 +180.0934 0.171069 +181.1016 0.271438 +182.1036 0.742167 +183.0877 0.37563 +186.0914 0.132944 +188.1072 0.141954 +193.1011 0.137958 +195.0762 1.636313 +196.0607 0.135052 +201.0983 0.224142 +202.0861 0.183133 +203.1176 0.380723 +211.0713 0.150434 +213.087 0.953817 +239.0669 0.131503 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +51.0228 0.107389 +56.0495 0.975071 +77.0383 0.159162 +79.0543 0.687018 +91.0543 1.514229 +93.0699 0.129046 +103.0542 0.331763 +105.0699 6.594816 +106.0651 0.172374 +106.0777 1.094731 +107.0729 0.177417 +107.0855 3.274497 +115.0541 0.118303 +116.0622 0.164873 +117.0573 0.514781 +117.0698 0.502702 +118.0652 4.187249 +119.073 0.389854 +119.0856 4.063436 +120.0808 2.095226 +121.0886 8.490654 +121.1009 0.560576 +122.0964 0.422764 +123.0803 0.480729 +128.0621 0.3285 +129.0699 0.304419 +130.0652 2.595238 +131.073 2.737761 +131.0856 0.898771 +132.0808 22.919446 +133.0886 44.262161 +134.0964 44.923766 +135.1042 1.779832 +143.0855 0.443627 +144.0808 2.216204 +145.0887 24.893871 +146.0965 10.12629 +147.1043 1.146147 +148.1121 98.336061 +150.0914 5.027073 +158.0966 0.659865 +159.1045 0.105965 +160.1121 100 +161.0836 1.551043 +161.1201 0.599297 +162.1277 18.583314 +164.107 3.027465 +165.1149 2.85177 +173.0834 0.129019 +176.1072 0.724832 +178.1227 9.906337 +188.1069 0.158461 +192.1383 6.130936 +206.1177 11.914722 + +# SampleName = Microcystin-LF +# InChI = InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+ +# InChIKey = FEVBMCJUKWWWBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00528800001120544 +# MSLevel = MS2 +# IonizedPrecursorMass = 984.5088 +# NumPeaks = 147 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111011110011000110111111111111010111111111111000000000000000000000000000 +68.0142 0.625865 +68.0506 2.38318 +70.0298 4.283504 +71.0138 1.350009 +71.025 6.312637 +71.0503 1.978179 +72.0091 5.44149 +72.0455 19.743402 +73.0295 6.617367 +74.0248 18.893094 +80.0506 7.260431 +81.022 3.111683 +81.0345 0.514935 +81.0459 3.704473 +81.071 0.788631 +82.0173 6.487651 +82.0299 17.914469 +82.0662 15.150191 +83.0139 0.40054 +83.0251 5.71855 +83.0502 0.37563 +83.0615 0.61106 +84.0455 32.258087 +84.0819 4.355576 +85.0297 0.418117 +85.0407 2.799746 +85.0659 0.698529 +86.0249 0.402442 +86.0612 0.457051 +87.0564 23.164263 +88.0405 2.829394 +91.0301 0.581299 +92.0506 1.716504 +94.0299 3.011589 +94.0536 0.549282 +94.0662 3.642154 +95.0251 14.229576 +95.0376 1.603558 +96.0092 0.680511 +96.033 3.743117 +96.0456 4.877743 +96.0819 7.4708 +97.0044 2.513816 +97.0408 12.418107 +98.0122 5.627893 +98.0247 2.561922 +98.0612 2.119979 +99.0564 16.7728 +101.0397 0.485967 +101.0721 1.600017 +102.056 1.27635 +106.0662 1.325767 +107.0251 0.717567 +107.0376 1.180401 +107.0615 1.787101 +108.033 11.691468 +108.0455 4.745153 +109.017 3.58529 +109.0408 38.769628 +110.0248 100 +110.0357 6.637048 +111.02 9.703687 +111.0281 2.968775 +111.0563 2.538915 +112.0404 16.707381 +112.0768 13.878869 +113.0357 10.31079 +113.0721 0.550807 +114.0925 0.599191 +116.0507 15.109935 +117.0345 0.394252 +118.0663 18.024504 +119.0695 0.565095 +120.0328 1.647267 +120.0452 0.425021 +120.0819 0.667394 +121.0408 2.41313 +121.0534 1.403055 +122.0248 2.102037 +122.0359 1.259932 +122.0486 7.037991 +122.0614 1.657687 +122.0976 1.521469 +123.0201 5.332097 +123.0326 6.615628 +123.0438 3.474398 +123.0564 7.217541 +124.0278 2.014278 +124.0404 19.518984 +124.0515 5.414904 +125.0356 4.736522 +125.0594 19.064731 +125.0718 2.651684 +126.056 1.284124 +126.063 0.597275 +127.0513 25.786476 +128.0354 35.228538 +129.1034 25.618166 +130.0873 2.15289 +130.1067 0.559488 +132.0332 0.462343 +133.0413 0.470784 +134.0612 0.41949 +135.0327 5.477021 +135.0565 1.506828 +136.0406 0.705874 +136.0516 1.240226 +136.0641 0.546926 +137.0356 1.562154 +137.0595 0.383731 +137.0721 1.528626 +138.0434 11.225332 +138.0559 2.221925 +138.0799 1.247345 +139.0877 10.428474 +140.072 0.478092 +140.0909 0.631484 +140.1079 0.395361 +143.0697 0.411451 +146.0612 0.511167 +147.0564 0.532134 +148.0765 0.407356 +149.0355 0.40839 +149.0721 0.702472 +150.0559 7.108677 +150.0673 1.505908 +151.0879 0.370539 +153.067 2.413331 +153.1036 3.329537 +155.0825 1.631038 +155.1189 3.83637 +156.1221 0.461549 +157.1346 1.187646 +161.0719 0.348905 +162.0557 0.42826 +164.0826 0.346347 +165.1032 7.215222 +166.0989 0.32397 +167.0827 0.606511 +169.0386 0.385483 +169.1347 1.668069 +180.1144 2.701391 +182.1297 14.836957 +183.114 0.528958 +183.1331 0.50231 +193.0731 1.992821 +208.1092 0.407445 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +# InChIKey = RJKFOVLPORLFTN-LEKSSAKUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +53.0023 0.236347 +53.0385 0.112558 +55.0179 0.574884 +57.0335 0.124262 +65.0386 1.489609 +66.0464 0.248706 +67.0542 7.847265 +69.0335 0.855769 +69.0699 5.107863 +71.0491 1.580716 +77.0386 0.625302 +78.0461 0.105431 +79.0543 33.259819 +81.0699 27.996132 +82.0412 0.13892 +83.0491 5.070188 +85.0649 0.850418 +91.0542 10.613686 +93.0699 7.417039 +94.0413 0.928227 +95.0492 5.575167 +95.0856 8.106292 +97.0648 100 +103.0543 0.278962 +105.0447 1.251978 +105.0699 9.820587 +107.0493 1.369532 +107.0856 4.172601 +108.0568 0.166225 +109.0648 97.373847 +111.0804 0.170462 +115.0541 0.536396 +117.0699 2.514755 +119.0856 5.778135 +121.0648 1.58997 +121.1012 2.09164 +123.0804 12.080149 +128.062 0.550682 +129.0699 1.628496 +130.0778 0.609646 +131.0856 4.43318 +133.1013 2.922295 +135.0803 0.145295 +135.1169 0.569663 +137.0962 0.504536 +141.0698 0.596017 +142.0778 0.820156 +143.0856 1.877453 +144.0933 0.576984 +145.1012 2.800536 +147.1169 1.160297 +148.0884 0.2242 +149.0962 0.818552 +149.1324 0.131899 +153.0702 0.20626 +155.0854 0.685964 +156.0933 0.467002 +157.1012 1.190886 +158.1091 0.231885 +159.117 1.801487 +161.1323 0.477319 +163.1116 0.614307 +167.0854 0.195882 +168.0935 0.225595 +169.1012 0.860661 +170.1092 0.133346 +171.1171 0.910719 +172.1245 0.132418 +173.1324 0.852364 +175.1118 0.112883 +177.1274 0.243286 +181.1014 0.261068 +182.1091 0.284862 +183.1168 0.751435 +185.1329 0.27276 +197.1327 0.17392 +199.1483 0.452689 +211.1484 0.136425 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0013520000265998533 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9561 +# NumPeaks = 133 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0151 6.844814 +51.0104 1.019894 +51.023 3.413262 +52.0182 20.483587 +53.0022 4.325864 +53.9974 0.771739 +54.0339 1.126482 +55.0179 2.149952 +55.0291 0.223477 +56.0495 0.625232 +56.9794 0.196662 +57.9872 0.282781 +59.9665 0.608601 +59.9762 0.155899 +59.9902 0.19964 +60.984 2.739646 +61.0073 11.646167 +61.9792 11.120501 +62.0151 68.058185 +63.0229 100 +63.9852 7.943221 +63.9949 1.282429 +64.0182 19.976302 +65.0022 1.254833 +65.026 11.874487 +66.0338 6.739118 +67.0179 0.233415 +67.029 0.604105 +67.0416 2.97891 +68.0131 5.097498 +68.9793 14.598138 +69.9746 0.680743 +69.9871 2.263373 +70.9683 0.505686 +70.995 0.252131 +71.9761 0.119243 +71.9902 0.710738 +72.9839 40.205897 +73.9792 4.065253 +74.0151 4.726554 +74.987 1.284403 +74.9995 1.69148 +75.0103 3.852678 +75.0229 0.995067 +76.0181 27.832129 +77.0022 10.269915 +77.0259 0.601896 +78.0101 0.825863 +78.0338 15.484003 +78.9404 4.582499 +79.0178 2.066128 +79.0291 0.890294 +79.0417 1.542854 +79.9799 1.114115 +80.0131 0.716681 +80.0495 0.751214 +80.9794 2.950551 +81.0209 0.215199 +81.0335 3.47668 +81.9872 0.855978 +82.0288 0.187617 +82.0525 0.142026 +82.9825 0.301501 +83.9667 0.153959 +83.9761 0.599994 +83.9903 0.175094 +84.9839 8.01121 +85.9792 18.008574 +86.9633 1.612155 +86.9996 3.584554 +87.9948 2.489036 +88.0182 10.439713 +89.026 46.845531 +90.0339 54.870047 +91.0178 0.255753 +91.0291 0.872882 +91.0417 0.716774 +91.9483 0.56554 +92.0131 0.761073 +92.0369 1.000385 +92.9794 1.89667 +93.0448 4.349148 +94.0288 0.500712 +95.9665 3.725967 +95.9761 0.788789 +95.9903 0.857959 +96.0446 0.350251 +96.984 53.250649 +97.9792 20.753314 +97.9917 1.115468 +98.9871 0.271741 +98.9996 0.560158 +99.9948 6.211165 +101.0027 0.860074 +102.0106 2.306688 +102.9404 2.718598 +103.0292 0.248383 +104.9561 5.199965 +105.0447 1.855279 +105.9746 3.233691 +106.0289 0.854745 +106.0524 0.198108 +106.9824 30.901893 +107.9774 0.750485 +107.9902 1.656771 +108.0443 2.355957 +108.9839 0.180808 +108.998 0.174712 +109.9791 0.227256 +110.9632 3.589308 +111.0317 0.186388 +111.9948 2.782416 +112.9789 0.63724 +112.9901 1.552911 +113.0024 0.140819 +113.9742 0.205381 +114.0107 1.577884 +116.0369 1.080905 +117.0447 32.729826 +117.9746 0.218435 +118.0287 1.262263 +118.0398 0.187614 +118.0526 0.206125 +123.995 2.558722 +125.0028 2.346495 +127.0056 0.197596 +127.9899 0.217131 +129.0214 1.064394 +130.0055 0.823594 +142.0053 0.180214 +145.0165 0.175333 +155.9845 0.494979 +173.011 0.198131 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009331999876849295 +# MSLevel = MS2 +# IonizedPrecursorMass = 1000.5037 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +110.0246 7.413642 +128.0354 100 +200.1402 6.135235 +283.179 3.98166 + +# SampleName = Nodularin +# InChI = InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 +# InChIKey = IXBQSRWSVIBXNC-YBOPQVMDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01611999994111102 +# MSLevel = MS2 +# IonizedPrecursorMass = 825.4505 +# NumPeaks = 154 +# MolecularFingerPrint = 000000000000000000000000100000000000000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001100011000111111111011111111111111111111000000000000000000000000000 +58.0652 0.235587 +59.0478 0.484279 +60.0557 1.522517 +63.0228 0.136316 +65.0386 2.20308 +67.0542 1.123717 +68.0495 2.558876 +69.0335 1.774765 +69.07 0.413771 +70.0651 83.43557 +71.0491 1.118373 +72.0807 2.07268 +74.0237 0.117655 +74.0601 0.147 +77.0385 2.311281 +78.0463 0.179478 +79.0542 10.605018 +80.0495 0.809643 +81.0334 0.50042 +81.0699 0.664169 +82.0287 1.813628 +82.0651 0.686984 +83.0492 1.383776 +83.0605 0.147357 +84.0444 11.854525 +85.0284 2.069572 +85.076 0.991054 +86.0601 0.652732 +88.0756 0.148381 +91.0542 31.149969 +92.0621 0.470839 +93.0698 10.345583 +94.065 2.65791 +95.0491 21.986721 +95.0603 2.974642 +96.0443 1.230159 +96.0807 0.843966 +97.076 4.683146 +98.06 5.495148 +99.019 1.235218 +100.0756 0.988884 +102.0465 1.681116 +102.055 0.230867 +103.0542 100 +104.0576 0.119957 +104.0621 0.114282 +105.0447 4.482832 +105.0699 38.939807 +106.0651 0.454415 +107.0855 25.452648 +108.0808 1.772805 +109.0648 3.546568 +109.076 0.792137 +110.0601 0.228821 +110.0963 0.726218 +111.0554 0.220107 +112.0869 6.355893 +113.0233 2.304894 +113.0709 1.65191 +114.055 0.536529 +114.1027 0.956399 +115.0542 12.238484 +115.0866 3.292178 +116.062 0.937044 +116.0708 0.239569 +117.0698 10.807204 +118.0653 0.121363 +119.0604 0.976463 +119.0855 1.994512 +120.0569 2.218357 +120.0681 0.114559 +120.0807 1.975015 +120.0934 0.533156 +121.0648 0.179804 +121.0762 0.149991 +121.1013 0.184189 +122.06 0.103421 +122.0714 0.153247 +122.0841 0.156419 +122.0964 0.413793 +123.0553 0.425255 +123.0803 0.104369 +123.0915 0.144534 +124.0393 0.442709 +124.0519 0.140329 +124.0757 1.381371 +124.087 0.112294 +125.0709 1.904999 +126.0549 0.180381 +126.0914 0.668168 +127.0865 1.748215 +128.0342 0.135582 +128.0622 0.679013 +129.0696 1.271053 +130.0498 1.66839 +130.0649 0.167376 +130.0778 0.191971 +130.0975 0.882783 +131.0854 1.714478 +132.0809 0.132183 +133.0762 0.178291 +133.1013 0.588321 +135.0804 12.519267 +135.0915 4.970936 +135.1167 2.909511 +136.0755 1.214915 +136.0994 0.836713 +137.071 0.382323 +137.1071 1.097339 +138.0661 0.278486 +138.0914 0.52018 +139.0977 0.170996 +140.0817 0.957986 +141.0655 2.363632 +143.0857 0.392213 +144.0808 0.113691 +145.1013 0.651946 +146.0602 0.172285 +147.0916 0.134126 +148.1125 0.122887 +150.0915 0.170517 +150.1027 0.23683 +151.0867 0.436517 +152.071 0.217941 +153.1022 3.748975 +154.0865 0.430301 +155.0857 0.152908 +157.1085 0.375264 +162.1026 0.205768 +163.0864 2.554069 +163.1119 0.46635 +164.0708 0.60483 +164.1181 0.156638 +165.0697 0.581854 +165.1024 0.658281 +166.0779 0.158587 +170.0965 0.434919 +171.0767 0.178058 +172.1121 0.391937 +173.096 0.114567 +178.0977 0.138175 +179.0855 0.468955 +180.0933 0.232781 +180.1127 0.175488 +181.0969 5.692582 +182.0813 0.751578 +182.1033 0.472123 +192.1134 0.216643 +199.1074 0.196126 +201.0984 0.197044 +208.1086 0.107705 +209.092 1.427407 +219.1133 0.111058 +227.1028 0.217497 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +# InChIKey = RJKFOVLPORLFTN-LEKSSAKUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +67.0543 1.077925 +69.0335 0.138333 +69.0699 0.914151 +71.0492 0.621561 +79.0543 3.77042 +81.0699 4.668893 +83.0492 3.803756 +83.0855 0.329765 +85.0649 2.934439 +91.0542 1.179564 +93.0699 2.25321 +95.0492 0.495227 +95.0855 4.067574 +97.0649 100 +99.0805 0.132701 +105.0699 1.893169 +107.0491 0.183125 +107.0856 2.581606 +109.0648 97.848113 +111.0805 0.467521 +117.0699 0.389755 +119.0856 2.62436 +121.0648 0.637965 +121.1012 3.132424 +123.0804 8.931548 +123.1167 0.499806 +125.0961 0.102962 +129.0702 0.146821 +131.0856 2.091276 +133.1013 2.983365 +135.0806 0.452103 +135.1168 1.35144 +137.0962 1.68502 +137.1325 0.161753 +143.0857 0.881264 +145.1012 3.136814 +147.0805 0.14399 +147.1169 2.869834 +149.0962 1.025731 +149.1326 0.998259 +151.1118 0.43138 +155.0855 0.307696 +157.1012 1.559234 +159.1169 3.483786 +161.0959 0.165932 +161.1324 1.819623 +163.1117 1.851587 +163.1482 0.435388 +169.101 0.452383 +171.1168 1.505249 +173.1325 2.936309 +175.1118 0.411064 +175.1482 0.877322 +177.1273 1.974057 +181.1017 0.129338 +183.1169 0.930089 +185.1326 1.26646 +187.1119 0.398876 +187.1481 1.484015 +189.1273 1.10601 +189.1638 0.630243 +191.1432 0.81623 +195.1169 0.185448 +197.1325 0.930032 +199.1482 1.279398 +201.1273 0.281323 +201.1638 1.480623 +203.1434 0.317388 +205.1587 0.298508 +209.1327 0.477878 +211.1478 0.650258 +213.1277 0.117432 +213.1636 1.249282 +215.1432 0.501431 +215.1795 1.146111 +223.1481 0.82234 +227.1431 0.296257 +227.1798 0.786068 +229.1589 0.362621 +231.1745 0.147013 +233.1903 0.109491 +237.1642 0.460146 +239.1796 1.67275 +241.1586 0.643281 +245.1905 0.318929 +251.1787 0.129377 +253.1954 0.693806 +255.1742 0.290727 +255.2109 2.129151 +257.1906 0.162618 +273.2213 0.578824 +279.2108 1.886409 +297.2212 2.826781 +315.2319 2.423892 + +# SampleName = Microcystin-RR +# InChI = InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35+,36+,37-,39+/m0/s1 +# InChIKey = JIGDOBKZMULDHS-MANBMOCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009159999990515644 +# MSLevel = MS2 +# IonizedPrecursorMass = 1038.5731 +# NumPeaks = 141 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001110011000111111111011111111111111111111000000000000000000000000000 +79.0542 0.228817 +84.0445 0.342861 +91.0542 0.462348 +93.0699 0.233301 +102.0548 0.194013 +103.0541 0.288011 +105.07 0.473349 +107.0856 3.169438 +112.087 3.42391 +113.071 0.484759 +114.1027 0.301759 +115.0867 2.834702 +117.0699 0.255188 +124.112 0.245209 +127.0866 3.679289 +129.1136 0.280575 +131.0856 0.271912 +135.0805 11.790706 +135.1169 3.179978 +138.0549 0.285417 +139.123 0.767327 +140.0816 0.288688 +143.0857 0.344445 +155.0816 3.137381 +156.1244 2.627299 +157.1085 4.501415 +158.0925 0.447502 +163.1118 5.012711 +167.0814 0.427966 +174.1352 5.413578 +175.1189 1.286531 +183.0878 0.412379 +186.1241 0.758664 +195.0763 1.449714 +198.1233 0.231053 +199.1298 0.439555 +200.1142 1.809377 +209.1323 0.390978 +211.1192 0.485142 +212.1509 0.296942 +213.0872 6.266713 +213.1348 2.631515 +217.1341 0.251495 +218.1543 0.367418 +223.1197 0.306269 +225.1347 1.081083 +226.1186 0.565443 +226.1591 0.437766 +228.1456 0.289161 +237.164 1.717858 +238.1189 1.350325 +239.0667 0.888667 +240.1459 0.452715 +241.1298 0.427532 +243.1447 0.893662 +244.1292 1.441014 +246.1488 1.160145 +250.1302 0.258101 +258.1563 0.803255 +258.1853 2.810171 +265.1589 1.517609 +268.1411 1.422079 +269.1121 0.405479 +269.1247 1.468432 +269.1612 1.857532 +280.214 0.345174 +285.167 6.153959 +286.151 6.377563 +292.155 0.817679 +294.1563 2.470772 +303.1775 9.457832 +311.1831 3.264355 +312.1661 0.73872 +328.2098 1.410835 +329.1934 4.604037 +357.1874 0.828476 +368.241 1.201975 +383.2045 0.391029 +389.2053 0.246985 +397.2602 0.244443 +407.2159 0.962273 +408.1995 0.464009 +440.226 8.406238 +469.3293 1.286633 +484.2147 1.645925 +523.2647 1.401201 +554.3047 2.25822 +571.316 0.642997 +571.3607 2.883611 +595.343 2.005958 +599.3555 12.784703 +620.3443 2.295681 +664.3511 2.077789 +700.4037 2.370501 +728.3983 13.611352 +753.4301 2.498511 +754.4121 4.137754 +865.4461 4.212203 +866.469 0.750334 +867.5098 20.733287 +869.464 1.720158 +876.5087 0.862155 +882.4709 2.853318 +887.4745 1.32518 +890.5358 0.992221 +899.5044 1.726009 +909.5309 8.994679 +910.5188 1.841408 +924.5718 0.392703 +926.558 6.445918 +929.4893 0.930127 +933.5658 0.357733 +947.5025 0.238374 +949.5641 2.78587 +950.5381 1.948323 +952.5671 1.42282 +959.547 3.053093 +960.53 5.021322 +961.5176 3.609976 +966.5909 2.115735 +968.5531 0.894148 +971.5118 0.79067 +974.5588 0.308173 +975.5412 4.487169 +977.5596 1.650934 +978.5415 29.532593 +985.5238 1.138884 +986.5138 0.358359 +989.5219 1.599533 +992.5694 2.759997 +993.5527 6.576303 +996.552 60.522235 +997.5571 4.160547 +1002.5522 6.657972 +1003.5366 35.377587 +1004.5323 5.627127 +1010.5809 1.268273 +1020.5628 100 +1021.5496 52.67762 +1038.5737 69.092896 +1040.5753 0.391962 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009331999876849295 +# MSLevel = MS2 +# IonizedPrecursorMass = 1000.5037 +# NumPeaks = 106 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +72.0455 0.259739 +73.0295 0.490108 +74.0248 0.658673 +82.0298 0.484785 +84.0455 0.597619 +86.0248 0.25743 +87.0564 0.22952 +88.0404 0.101217 +96.0454 0.223615 +97.0409 0.168926 +98.0248 0.294704 +98.0612 0.191301 +99.02 0.224173 +99.0564 1.519977 +100.004 0.496388 +100.0404 1.136686 +109.0406 0.178509 +110.0248 8.681529 +111.0563 0.181518 +112.0404 1.493342 +113.0358 0.368766 +119.0502 3.356152 +122.0612 0.22945 +123.0565 0.952487 +124.0404 6.437264 +125.0356 0.254285 +125.072 0.21409 +126.056 0.16715 +127.0515 2.020368 +127.0879 0.293191 +128.0354 100 +129.0668 0.245949 +129.1033 2.447148 +130.0509 0.744078 +130.0872 0.429375 +131.0865 1.021802 +135.0565 0.224127 +136.0404 0.294237 +137.072 0.252728 +138.0435 0.104469 +138.0561 0.73312 +139.0876 1.383002 +140.0718 0.452057 +141.067 0.57177 +142.0508 0.369628 +145.0296 0.194964 +145.0618 0.264992 +149.0355 0.471059 +149.0719 0.156555 +150.0196 0.245985 +150.0558 0.492686 +152.0831 0.168421 +153.0668 4.000262 +154.0141 0.125905 +155.0826 2.123754 +159.0771 0.104114 +162.056 3.169362 +165.0668 0.496563 +165.1032 2.519801 +166.0873 0.325801 +166.0984 0.159471 +167.0458 0.480333 +167.0825 1.198841 +170.0933 1.439084 +171.0774 0.704302 +171.1134 0.482927 +177.1034 0.122663 +179.0825 0.370559 +179.1188 0.318438 +180.0778 0.239112 +180.103 0.260667 +180.1144 0.486033 +181.0619 1.614022 +181.0983 0.301867 +181.1348 0.100152 +182.1298 0.846872 +183.0771 0.102802 +183.1138 0.609111 +184.0613 2.271854 +185.1298 0.19278 +189.0668 0.193152 +193.0617 0.173121 +195.1139 0.362447 +198.0884 0.614991 +198.1246 0.601025 +199.0725 0.21544 +200.1405 4.469332 +201.1244 0.180033 +205.0617 0.817464 +205.0983 0.35857 +208.1091 0.16528 +210.0885 0.326455 +211.0724 1.568907 +212.1403 0.827154 +222.1247 0.624588 +222.1614 0.17033 +223.1089 0.267115 +226.1197 1.236279 +229.0984 0.169329 +230.0822 0.235632 +237.1651 0.176401 +238.1198 0.10038 +239.1036 0.168246 +240.1354 0.975667 +265.1671 2.245804 +283.1777 0.731394 + +# SampleName = Microcystin-YR +# InChI = InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1 +# InChIKey = OWHASZQTEFAUJC-NOEZPATISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043636000100377714 +# MSLevel = MS2 +# IonizedPrecursorMass = 1043.5208 +# NumPeaks = 228 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011110011111111011110011000111111111111111111111111111111000000000000000000000000000 +72.0092 0.290944 +72.0455 2.401946 +73.0295 1.844443 +73.0407 4.517661 +74.0247 4.155558 +80.0506 1.018866 +81.0459 0.467186 +82.0298 2.819826 +83.0251 2.980597 +83.0615 0.159292 +84.0455 4.531711 +85.0295 0.155562 +85.0408 0.850976 +86.0248 0.438355 +86.0611 0.458581 +87.0564 4.041567 +88.0404 0.600029 +91.0553 0.130972 +93.0346 2.096972 +94.03 0.222269 +94.0663 0.14223 +95.0251 0.343625 +96.0456 0.922248 +97.0408 1.376764 +98.0121 0.469659 +98.0248 1.575359 +98.0611 1.696049 +99.02 4.762374 +99.0564 10.111951 +100.0041 0.574791 +100.0404 2.01495 +101.0357 0.480021 +101.0721 0.400194 +102.056 0.670229 +106.0425 0.320409 +107.0503 1.194312 +107.0614 0.182342 +108.0216 0.157978 +108.0328 0.45421 +108.0454 0.723597 +108.0566 0.104361 +108.0818 0.327788 +109.0408 53.131645 +110.0248 19.021133 +110.0611 1.110709 +111.0201 0.934587 +111.0564 1.386112 +112.0404 7.945655 +112.0769 0.529976 +112.088 0.566594 +113.0357 8.58276 +113.0721 1.006866 +115.0514 1.145492 +119.0502 8.801228 +120.0455 0.544111 +121.0297 0.106252 +121.0407 0.111251 +121.0532 0.126784 +121.077 0.160391 +122.0248 0.342198 +122.0611 0.958662 +122.0976 0.678715 +123.0564 4.562289 +124.0404 11.331237 +124.0516 2.376025 +125.0356 2.062784 +125.072 2.482813 +126.0561 0.52688 +126.0673 3.738942 +127.0514 6.907585 +127.0878 1.011234 +128.0353 100 +129.0388 0.412033 +129.067 0.619983 +130.051 1.436088 +130.0985 1.040705 +131.0866 4.319291 +132.0456 0.177045 +133.0534 0.572198 +134.0611 1.921657 +135.0451 0.318982 +135.0564 1.139613 +136.0405 0.857616 +136.0517 0.524752 +136.0769 0.813005 +137.0355 0.184706 +137.0482 0.451656 +137.0594 0.161089 +137.072 1.142889 +137.1084 0.138901 +138.0435 1.381068 +138.056 1.333576 +138.0673 0.983368 +138.0926 0.107313 +139.0514 2.146842 +139.0751 0.110902 +139.0876 1.026144 +140.0716 0.741163 +140.0829 1.218222 +141.067 1.734869 +142.0509 0.616112 +142.062 4.300866 +144.0777 14.19741 +145.0614 0.539944 +146.061 0.133716 +147.0452 0.334681 +148.0767 0.497239 +149.0719 1.2088 +150.0559 3.95859 +151.0512 0.491441 +151.0876 1.175524 +152.0464 0.67508 +152.0719 0.495918 +152.0829 2.139737 +153.0668 13.783345 +153.1032 0.736098 +154.062 0.422452 +154.0985 1.368095 +155.0826 0.951121 +155.0935 0.681307 +156.0778 3.636431 +157.0529 0.124872 +158.0933 0.87806 +160.0403 0.533819 +161.0719 0.102526 +162.056 28.191023 +163.0395 0.30646 +163.0876 1.764542 +164.0592 0.316636 +164.0717 1.152259 +164.0827 0.282409 +165.0668 1.797014 +165.0776 0.119451 +165.1034 0.167087 +166.051 0.120528 +166.0621 1.219737 +166.0983 1.172276 +167.0459 0.428584 +167.0824 4.27697 +168.041 0.57143 +168.0776 0.395773 +168.1142 1.52358 +169.038 0.153089 +169.0492 1.429938 +169.0616 0.116097 +169.098 0.567056 +170.057 4.487661 +170.0933 9.828372 +171.0773 0.512396 +171.118 0.992223 +172.0764 1.042667 +172.1204 0.183205 +174.0559 0.184294 +175.0509 0.146488 +176.0715 0.150976 +177.0667 0.573558 +177.103 0.330451 +178.0987 0.48726 +179.0825 4.03803 +180.0666 0.923583 +180.0776 1.355408 +180.1142 3.358396 +181.0619 1.674489 +181.0982 4.783314 +182.0936 0.744597 +182.1047 0.114259 +183.0774 0.18589 +184.0615 0.778232 +184.0724 0.595418 +184.1089 1.298345 +186.1248 0.378648 +189.0668 0.175601 +190.0875 0.129951 +191.0823 0.150388 +192.0778 0.32397 +193.1095 0.311085 +194.0938 0.583473 +194.1296 0.459549 +195.0776 0.137136 +195.1139 0.385009 +195.1247 0.112163 +196.1095 0.550497 +197.1331 0.100152 +198.0886 0.489821 +198.0995 0.359123 +198.1247 2.316525 +199.0721 0.138161 +203.0825 0.172969 +205.0616 0.698511 +205.0984 1.177982 +205.1094 0.734907 +206.0934 2.459586 +206.1299 0.144336 +207.0775 0.96676 +207.1141 0.351177 +208.1092 0.657647 +209.1044 13.23965 +210.0887 0.749937 +210.1249 0.366411 +210.1356 0.137038 +211.0725 1.742851 +211.1091 0.138042 +211.1197 0.22341 +215.0827 0.676735 +215.151 0.131973 +216.0667 0.547288 +220.1095 0.333973 +221.0933 0.482219 +222.1246 0.337883 +222.1361 0.410578 +223.1095 0.266259 +223.1201 0.941424 +224.1037 0.388827 +224.1441 0.136668 +226.1073 0.432188 +227.115 11.293963 +230.0821 0.12677 +231.089 0.669884 +233.093 0.341163 +237.0996 0.316362 +237.1651 0.562043 +238.1197 0.145882 +239.104 0.159817 +245.0936 0.118471 +248.1039 0.449821 +248.1158 0.39608 +250.1197 1.293897 +251.1152 0.145287 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042931999985285074 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2177 +# NumPeaks = 162 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +53.0023 0.989359 +53.0388 2.618998 +55.018 3.308943 +55.0544 2.513213 +59.0293 0.582119 +61.0285 1.49294 +65.0386 9.366522 +67.0543 26.180962 +69.0336 4.509352 +69.0699 2.51758 +71.0493 1.202908 +73.0449 3.241236 +77.0386 2.688429 +78.0464 0.772466 +79.0543 44.169612 +81.0335 3.33036 +81.0699 17.96027 +83.0492 15.404044 +91.0543 100 +93.0699 27.314429 +94.0413 0.703219 +95.0492 38.256083 +95.0856 12.980397 +97.0648 17.777509 +101.0398 8.215436 +103.0543 15.066217 +104.0622 1.183677 +105.0448 5.776886 +105.0699 76.081895 +107.0492 12.637781 +107.0856 7.94799 +108.0571 2.485476 +109.0447 4.480897 +109.065 7.610762 +109.1012 0.548639 +115.0543 26.650451 +116.062 11.456745 +117.0699 26.794554 +118.0778 0.742668 +119.0491 1.933945 +119.0856 27.456556 +121.0649 28.387639 +121.1013 1.494686 +123.0606 5.685655 +123.0805 14.39606 +127.0543 1.305026 +128.0621 62.68915 +129.0699 37.702229 +130.0778 10.984081 +131.0493 2.963429 +131.0856 22.456401 +132.0571 3.763443 +133.0447 0.697245 +133.0648 6.086651 +133.1012 7.610532 +135.0601 0.719946 +135.0804 6.663123 +137.0761 1.479081 +139.0549 0.850422 +141.0698 32.23271 +142.0779 28.486254 +143.0857 27.339413 +144.0571 3.560082 +144.0935 1.758419 +145.0648 17.76809 +145.1014 8.513518 +146.0526 1.436464 +146.0727 3.871559 +147.0804 10.362672 +147.1168 0.749931 +148.0684 1.23766 +148.0882 4.562556 +149.0961 0.596718 +152.062 7.006413 +153.0699 19.402545 +154.0777 13.823277 +155.0604 2.556402 +155.0856 28.028537 +156.0934 6.908184 +157.0648 4.608378 +157.1011 9.303269 +158.0726 5.622316 +159.0806 8.324231 +159.1167 1.143134 +161.0962 5.331369 +163.1118 1.21934 +165.07 39.775624 +166.0781 21.131404 +167.0854 25.365286 +168.0934 11.943922 +169.0647 3.944354 +169.1012 16.876706 +170.0726 1.248768 +170.1087 1.471063 +171.0802 6.336989 +171.1171 4.402286 +173.0961 4.724951 +174.1041 0.970628 +175.1115 0.709049 +178.0778 13.027405 +179.0855 20.690913 +180.0934 6.907415 +181.0646 3.621104 +181.1013 19.82001 +182.0727 2.99486 +182.1093 8.035403 +183.0806 5.477305 +183.117 7.272199 +184.0883 2.553845 +185.0963 3.651619 +185.1327 1.107009 +187.1118 1.297989 +189.0703 1.195221 +190.078 2.365595 +191.0855 16.723896 +192.0933 9.940619 +193.1011 12.633363 +194.0726 1.3669 +194.1091 2.905129 +195.0804 4.978732 +195.1166 8.248424 +196.0881 2.747407 +196.124 0.736232 +197.096 5.298714 +197.1322 2.705987 +198.1034 0.832615 +199.1113 2.525969 +202.0776 4.77799 +203.0852 6.454463 +204.0936 2.779445 +205.1011 7.491582 +206.1087 5.527595 +207.0802 1.351513 +207.1168 5.475452 +208.0887 1.768257 +208.1242 0.78197 +209.0961 6.815632 +209.1324 2.551779 +210.1045 1.041245 +211.1119 3.9786 +215.0857 3.79278 +216.0934 2.631601 +217.1013 4.020653 +218.109 1.256909 +219.117 3.032954 +221.0966 1.219652 +221.1323 1.145397 +222.104 1.334114 +223.1118 1.325994 +223.148 1.162194 +225.1273 3.343643 +226.1354 2.480974 +229.1013 0.832054 +231.1168 1.170707 +233.1327 0.801573 +235.1114 1.403035 +237.1273 0.796306 +239.1426 0.917338 +240.1502 0.911035 +241.158 0.903187 +243.1381 4.416576 +251.1428 3.313901 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 194 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0492 0.447899 +61.0284 18.432288 +67.0543 1.843833 +69.0335 2.503471 +69.0699 2.902524 +75.0441 0.609243 +79.0541 0.500823 +81.0698 2.49098 +83.0856 0.464179 +85.0648 0.826286 +91.0541 1.086381 +93.0698 5.543331 +95.0491 2.826493 +95.0854 8.529032 +97.0646 3.221715 +101.0232 23.017536 +105.0698 3.451735 +107.0854 19.87243 +109.0648 4.610017 +109.101 12.288673 +111.0439 0.564962 +111.0804 4.449387 +113.0597 0.997348 +115.0751 3.78706 +117.0546 1.991554 +119.0854 12.408592 +121.0647 19.759192 +121.1011 10.012133 +123.0801 8.102607 +123.1166 2.508857 +125.0597 2.941586 +125.096 2.380503 +127.0755 0.578517 +128.0615 0.721793 +131.0854 7.405206 +133.0647 4.05116 +133.1011 11.759274 +135.0802 31.15689 +137.0595 1.123826 +137.0959 11.069007 +139.0752 2.670689 +139.1115 0.507841 +143.0855 3.658778 +145.0646 5.862895 +145.101 4.698131 +147.0803 100 +149.0959 20.524103 +151.0753 7.266473 +151.1116 3.000749 +153.0908 20.638236 +155.0697 0.504101 +155.0853 0.986921 +157.0646 0.674414 +157.101 2.591922 +159.0802 32.731665 +161.0958 25.91968 +163.0751 3.431943 +163.1115 3.106375 +165.091 2.351793 +167.1063 12.506307 +169.0645 3.80298 +169.0855 0.502166 +169.1006 0.805843 +171.0801 49.232617 +172.0879 0.672169 +173.0959 36.375064 +175.075 2.789061 +175.1115 2.987059 +177.0906 12.386102 +179.0852 0.868129 +179.1067 0.96866 +183.0804 2.974676 +183.1169 0.992756 +185.0959 34.495646 +187.075 19.780143 +187.1115 10.948682 +189.0907 4.617564 +191.1062 0.659102 +193.0859 0.814513 +195.08 2.159463 +195.1011 5.098468 +195.1163 0.510283 +196.0879 0.883652 +197.0957 18.845377 +198.1037 0.637394 +199.0748 2.528092 +199.1112 10.704039 +201.0907 3.071282 +201.127 2.467348 +203.1063 3.839188 +207.1171 0.841818 +209.0958 11.615076 +209.1169 0.911603 +209.1321 2.249568 +210.1034 1.862309 +211.1114 29.764819 +212.1194 3.990737 +213.0907 1.851987 +213.127 15.381953 +215.1064 11.573306 +219.1168 3.09334 +221.0958 10.549159 +221.1319 1.07137 +222.1038 5.419934 +223.1114 19.734981 +224.119 2.037667 +225.0909 2.477146 +225.127 17.723486 +227.1064 1.99757 +227.1426 28.68561 +229.1221 0.575054 +231.117 0.890223 +233.096 1.789856 +233.1322 0.83058 +234.1036 1.967058 +235.1113 26.673353 +236.1194 0.980735 +237.1269 61.842682 +238.135 0.672733 +239.1062 7.83852 +239.1426 22.20492 +241.1218 5.449583 +245.1321 0.758137 +246.1031 0.968799 +247.1114 2.106785 +247.1473 1.9092 +248.1187 3.565697 +249.127 19.455366 +249.1633 2.600057 +250.1351 0.492919 +251.1062 3.047032 +251.1426 15.508216 +252.1501 0.822784 +253.1218 9.753588 +253.1582 20.683476 +255.1375 7.279569 +257.1324 2.064755 +259.1112 3.365577 +259.148 2.857868 +260.1187 2.308136 +261.1268 10.621005 +262.1349 6.205434 +263.106 3.74704 +263.1426 28.357911 +264.1141 0.681242 +264.1504 0.902895 +265.1215 1.793668 +265.158 7.581674 +267.1375 9.764926 +267.1738 7.17827 +272.1189 3.874882 +273.1271 3.255864 +273.1635 5.733045 +275.1424 19.70841 +276.1139 0.582947 +276.1505 10.561046 +277.1228 5.280943 +277.1583 49.864815 +278.1661 14.425788 +279.1391 4.546701 +279.1739 72.646858 +281.1175 0.676043 +281.1538 3.70517 +281.1895 7.974494 +283.1471 0.753903 +286.1348 8.46118 +289.1219 0.532839 +289.1583 8.82521 +290.1292 2.193437 +291.1739 93.838004 +293.1529 7.773727 +294.1603 1.098418 +295.1328 2.798242 +295.1689 19.092881 +296.1773 0.584128 +297.1846 4.19644 +301.1583 49.843044 +304.1457 4.400791 +306.1609 2.935489 +307.1688 8.271787 +309.1844 31.618091 +311.1639 10.357457 +313.1793 0.957837 +319.1689 70.33739 +325.1794 4.223624 +327.1947 4.621563 +337.1794 45.826258 +351.1956 0.946999 +353.1739 3.277579 +355.19 11.874739 +357.1859 1.735945 +361.1795 1.930289 +379.1896 6.344114 +397.2006 10.667656 + +# SampleName = Microcystin-RR +# InChI = InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35+,36+,37-,39+/m0/s1 +# InChIKey = JIGDOBKZMULDHS-MANBMOCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009159999990515644 +# MSLevel = MS2 +# IonizedPrecursorMass = 1038.5731 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001110011000111111111011111111111111111111000000000000000000000000000 +1020.5628 4.399713 +1021.5599 0.47971 +1038.5724 100 +1040.5781 0.331254 + +# SampleName = 4-Chlorobenzenesulfonamide +# InChI = InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10) +# InChIKey = HHHDJHHNEURCNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0011120000067421643 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9735 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001001100000100000001100110000100001000010100000100010100000001000101100001001011111000000000000000000000000000 +61.9706 38.950539 +63.9624 16.204604 +77.9655 51.337148 +78.9734 51.530717 +79.9812 100 +80.9652 0.82918 +93.9604 6.223784 +111.0007 0.411731 +126.0116 85.334609 +126.9957 9.501946 +189.9736 7.24241 + +# SampleName = NOA407475 +# InChI = InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3 +# InChIKey = JDTUGRDKAOPKRI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014348000036079611 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0415 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000000001000000010000000001011011010111101001001110100100111110100101011110000010000110011000101000101101011110111111000000000000000000000000000 +54.0339 3.912242 +55.0291 0.669856 +57.0448 26.47565 +57.9872 0.603099 +58.995 3.473622 +59.9665 7.892256 +60.9839 0.448407 +61.9792 15.519303 +68.9794 2.673923 +69.0447 0.225276 +69.9746 0.521731 +69.9872 2.176816 +70.995 100 +71.9903 0.925693 +72.0028 2.576952 +75.9948 0.224142 +78.9404 21.460948 +87.9949 11.718135 +95.9902 0.74017 +96.998 0.162185 +98.0059 17.822826 +104.9561 0.594302 +119.967 3.525989 +131.967 26.571674 +132.9748 7.152075 + +# SampleName = 2-Chlorobenzenesulfonamide +# InChI = InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10) +# InChIKey = JCCBZCMSYUSCFM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04688800001417803 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.9881 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001001100000100000001100110000100001000010100000100010100000001000101100001001011111000000000000000000000000000 +65.0384 0.184476 +74.015 0.126926 +86.9995 0.738392 +93.0334 1.637093 +94.0412 2.310756 +99.0439 0.194722 +101.0152 0.207487 +110.999 2.173348 +111.0439 7.134509 +121.0395 1.837362 +126.9944 0.560773 +129.01 4.25808 +130.9716 0.462912 +139.0056 29.701001 +145.9666 0.242293 +174.9613 100 +191.9878 3.479004 + +# SampleName = 4-Amino-6-chloro-1,3-benzenedisulfonamide +# InChI = InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) +# InChIKey = IHJCXVZDYSXXFT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.9572 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111100100101000100000011001001100000100100001100110000100001000010100000110111100010101010101100001011011111000000000000000000000000000 +61.9706 1.839493 +63.9624 1.503826 +67.0303 0.231593 +77.9655 100 +78.9734 0.91093 +79.9812 8.917644 +90.0349 0.829547 +92.0506 0.752504 +93.0458 0.762038 +105.022 1.028897 +105.0459 1.206467 +110.991 0.840747 +120.0567 15.273828 +120.9992 0.278214 +121.0407 2.001601 +123.9959 1.0369 +136.0516 12.267842 +138.0019 13.465803 +153.9968 2.278846 +156.0125 0.271607 +165.9841 0.347797 +167.9997 0.31908 +169.0077 11.771327 +182.987 1.680583 +183.0108 0.334679 +184.0187 2.989613 +200.0139 1.066643 +204.9843 4.728346 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +# InChIKey = RJKFOVLPORLFTN-LEKSSAKUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +53.0023 0.852253 +53.0387 1.088322 +55.0179 2.073197 +55.0543 0.489644 +57.0335 0.592583 +65.0386 4.924955 +66.0465 1.082614 +67.0542 16.866405 +69.0335 2.000966 +69.0699 9.473684 +71.0491 1.144498 +77.0385 1.809314 +78.0465 0.2123 +79.0543 69.896276 +81.0699 48.63981 +82.0413 0.877859 +83.0492 6.793761 +91.0543 25.607749 +93.0699 9.675677 +94.0414 2.304026 +95.0492 16.016134 +95.0855 9.179403 +97.0648 100 +103.0544 1.787243 +105.0448 2.659632 +105.0699 15.432334 +107.0493 2.637817 +107.0856 3.513531 +108.0572 1.200445 +109.0648 89.781261 +115.0542 1.904917 +116.062 0.335146 +117.07 3.45082 +119.0856 6.532939 +121.0648 2.151884 +121.1012 0.826046 +123.0804 8.67926 +128.0621 1.71594 +129.0698 3.677489 +130.0779 1.638883 +131.0857 4.758473 +133.1012 1.715311 +141.0699 1.645015 +142.0778 1.762902 +143.0856 3.19617 +144.0935 0.429818 +145.1011 2.730473 +147.1167 0.293375 +149.0962 0.310391 +153.07 0.387107 +155.0856 1.301971 +156.0934 0.850416 +157.1012 0.924731 +159.117 0.858741 +165.07 0.26081 +167.0858 0.368853 +169.101 0.411403 +170.1086 0.289173 +171.1169 0.406058 +181.1011 0.314975 + +# SampleName = Nodularin +# InChI = InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 +# InChIKey = IXBQSRWSVIBXNC-YBOPQVMDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03588000015497528 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.436 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000100000000000000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001100011000111111111011111111111111111111000000000000000000000000000 +58.0298 16.714687 +58.041 8.740619 +65.9986 1.506569 +66.0349 24.114771 +67.0189 9.236434 +67.0302 4.791602 +68.0507 5.459338 +70.0299 5.28821 +71.0251 1.108623 +71.0503 1.395524 +72.0092 7.317799 +72.0455 49.480563 +73.0296 10.220166 +74.0247 38.877945 +80.0507 4.835642 +81.0221 4.834361 +81.0459 2.026356 +82.0298 33.369566 +83.0615 9.912893 +84.0455 71.028787 +85.0296 1.657994 +85.066 4.901671 +86.0249 1.51828 +86.0612 1.143239 +94.0299 5.946766 +95.0251 20.947707 +95.0376 5.761152 +95.0615 1.217381 +96.0455 7.219624 +97.0657 1.474393 +98.0613 2.357235 +102.0559 1.671688 +106.0664 2.484658 +107.0377 1.380854 +108.0455 8.234587 +109.0169 2.028949 +109.0408 6.283623 +110.0248 100 +110.0486 9.365992 +111.0327 2.308956 +111.0565 5.007654 +112.0404 24.48661 +112.0768 8.201008 +113.072 22.825413 +121.0407 8.046441 +121.0534 2.229294 +122.0246 1.698131 +122.0487 14.550538 +122.061 1.642379 +122.0974 1.493973 +123.0327 17.165425 +123.0566 1.770473 +124.0402 1.675592 +124.0768 2.116266 +127.0514 6.384146 +128.0354 30.158675 +130.0983 4.623341 +135.0565 6.727408 +136.0404 1.506843 +137.0721 5.482059 +138.0559 7.467364 +139.0515 2.230697 +148.0403 1.519043 +149.0481 2.847714 +163.0876 1.625879 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +50.0153 0.279186 +51.0229 0.214291 +53.0387 0.597019 +55.0179 0.244564 +63.023 0.791291 +65.0386 19.81441 +66.0464 0.323825 +67.0178 0.122456 +67.0542 2.376876 +68.9971 12.491046 +71.0127 0.334839 +77.0385 4.773775 +78.0463 0.68432 +79.0542 21.203857 +80.062 0.312807 +81.0335 8.330432 +83.0492 0.184425 +89.0386 2.838018 +90.0465 0.204489 +91.0542 69.05591 +92.062 1.742583 +93.0333 0.199676 +93.0699 0.163454 +94.0412 2.301537 +95.0491 50.696938 +103.0542 2.702766 +104.0617 0.16445 +105.0336 1.059906 +105.0447 7.442517 +105.0699 1.76894 +107.0491 100 +109.0284 1.762723 +110.0361 1.151869 +111.0441 3.021978 +115.0542 19.04352 +116.062 2.219588 +117.0331 0.174714 +117.0698 1.724456 +118.0412 2.03398 +119.0491 9.9255 +120.057 14.740596 +121.0284 7.982136 +121.0396 1.061249 +123.044 2.609666 +126.0461 0.129704 +127.0541 1.664671 +128.062 8.036663 +129.0699 5.59609 +131.0492 4.373915 +131.0855 0.294152 +132.0572 0.256169 +133.0648 0.32344 +135.0442 1.847521 +136.0518 1.750123 +139.0541 4.616322 +140.0618 2.47941 +141.0697 6.125491 +144.0571 3.482609 +145.0648 6.155376 +147.044 0.325181 +152.062 9.600805 +153.0699 17.384641 +154.0777 5.00346 +155.0491 0.233614 +155.0603 2.853353 +155.0854 2.970565 +157.0647 2.430337 +158.0727 0.626311 +159.0804 0.165711 +160.0518 0.179893 +161.0595 0.194862 +163.054 1.673933 +164.0619 4.818322 +165.0698 58.146695 +166.0776 0.823124 +168.0569 9.340889 +169.0646 2.328965 +171.0437 0.259669 +171.0552 0.236878 +171.0798 0.21725 +173.0597 0.251307 +176.0618 0.180795 +179.06 0.241782 +181.0647 15.01145 +182.0729 3.458526 +183.0805 1.744599 +185.0599 0.720206 +192.057 0.614554 +193.0646 0.52053 +193.0761 0.243094 +194.0725 1.83256 +196.0519 1.427198 +197.0593 1.489598 +199.0754 0.268899 +210.0676 2.775835 +211.0752 0.809379 +213.0545 0.302152 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999997114384 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.2032 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +73.0294 1.099964 +95.0501 0.352625 +121.0658 0.484788 +123.0816 4.695889 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +83.0502 0.311148 +95.0504 0.359948 +99.0451 0.193781 +119.0502 0.190653 +121.0659 0.371182 +133.0659 0.414693 +147.0817 0.3091 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +107.0501 0.143812 +121.066 0.115488 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +71.0503 1.271601 +81.0345 0.293019 +99.0452 0.64245 +137.0972 0.443244 +147.0815 2.436199 +171.0811 0.540052 +185.0975 0.504222 +198.1044 0.276511 +199.113 1.261795 +201.128 0.502962 +217.1597 0.999075 +233.1543 1.093217 +239.1442 1.2256 +253.1594 2.124162 +287.2013 1.034158 +289.2174 0.565176 +307.2062 1.192801 +321.2219 0.353082 +323.2017 2.440209 +323.2379 0.524381 +324.2094 2.503293 +325.2175 17.149834 +337.2175 0.516636 +338.2256 1.449911 +339.233 14.247817 +341.248 1.621067 +353.2492 2.77201 +355.2644 100 +377.2487 1.465366 +377.285 1.198445 +379.2643 12.066106 +391.2633 0.632905 +393.2801 11.347021 +395.2967 0.495242 +407.2955 3.56467 +409.3114 37.177014 +423.3268 5.360834 +425.343 5.15899 + +# SampleName = Pheniramine-N-oxide +# InChI = InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = OBBDJQMNZLQVAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.1648 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001011000010010000000000110000001100010101000000001100110110110110000001000011000101101111001011010111111000000000000000000000000000 +50.0151 1.063332 +51.0229 1.040682 +53.0022 0.348323 +53.0386 0.672695 +62.0149 0.141068 +63.0228 1.228699 +65.0386 17.363838 +66.0464 1.366037 +67.0417 0.403218 +75.0229 0.466166 +77.0385 1.163066 +78.0338 3.404547 +79.0416 0.475355 +80.0494 0.332966 +88.0307 0.22611 +89.0386 5.232223 +90.0465 5.263698 +91.0543 26.966119 +92.0495 1.375109 +93.0574 3.894836 +94.0653 0.105952 +95.0368 0.109375 +95.0492 1.555023 +96.0444 3.792162 +102.0464 0.492112 +103.0542 0.683656 +104.0495 1.251817 +105.0448 1.005347 +110.0601 0.668498 +113.0387 0.672977 +114.0465 0.76234 +115.0543 11.239177 +116.0495 1.216342 +116.0621 0.360916 +117.0573 22.369299 +118.0651 42.993834 +119.0492 0.247965 +119.0727 0.216934 +126.0465 0.407981 +127.0416 0.239934 +127.0542 0.258726 +128.0495 2.962782 +128.062 0.798088 +129.0448 0.88682 +130.0403 0.203888 +130.0652 0.252259 +132.0571 0.319074 +134.0603 0.233298 +138.0464 0.140531 +139.0543 34.357433 +140.0496 10.210772 +140.062 9.342469 +141.0574 0.977596 +141.0699 1.215889 +142.0652 0.114728 +145.0649 0.102081 +146.0599 0.424181 +152.0621 2.479141 +153.057 0.134484 +153.07 0.21216 +154.0651 0.349619 +155.0605 0.346781 +164.0495 0.540069 +165.0576 0.886861 +165.0701 0.762212 +166.0652 58.008167 +167.073 100 +168.0808 1.633727 +169.0648 0.366282 +178.0653 0.574019 +179.0728 0.416373 +180.0808 2.728211 +183.0686 0.127432 +184.0756 0.649233 +191.0729 0.602678 +192.0809 1.127416 +193.0887 1.739552 +194.0967 1.426392 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +67.0178 0.140636 +68.997 0.370499 +91.0542 0.8048 +111.0077 0.46419 +119.0492 0.944385 +121.0284 0.400871 +131.0492 0.339713 +133.0283 0.293758 +133.0647 0.177028 +137.0235 0.134685 +141.0699 0.196511 +145.0285 2.690258 +145.0649 0.156089 +147.0442 0.227213 +147.0804 0.217011 +149.0234 4.762944 +153.0183 12.160564 +159.0441 1.818929 +159.0805 0.166534 +165.0183 1.017099 +169.0648 0.919869 +173.06 0.34821 +175.0753 0.159757 +181.0649 0.135634 +183.029 0.20037 +183.044 0.150387 +185.0598 0.118993 +187.039 0.580758 +187.0754 0.769027 +197.0598 1.318607 +200.0467 0.117279 +201.0547 0.296372 +203.0703 0.126863 +213.0547 0.10298 +215.0704 12.532878 +225.0546 0.832438 +226.0627 0.130641 +227.0703 0.408637 +229.0501 0.18651 +242.0565 0.144781 +243.0654 9.926359 +247.0603 0.127921 +253.0497 4.27701 +271.0601 100 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005416000021796208 +# MSLevel = MS2 +# IonizedPrecursorMass = 908.4775 +# NumPeaks = 107 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +65.9986 3.426235 +66.0349 26.587773 +67.019 4.961527 +68.0505 1.923279 +69.0346 1.300632 +70.0298 12.603984 +71.0139 0.869309 +71.0251 7.215619 +71.0502 0.911919 +72.0091 8.401645 +72.0455 29.499732 +73.0295 11.15784 +74.0248 35.764112 +80.0506 9.450361 +81.0221 1.792484 +81.0459 4.124254 +81.0709 1.229511 +82.0173 4.053496 +82.0298 27.340469 +82.0662 29.726937 +83.0251 4.829343 +83.0504 1.492298 +84.0455 61.259941 +84.0819 8.667957 +85.0408 4.38922 +85.0661 0.981396 +86.0612 0.922149 +87.0564 52.462278 +88.0404 5.034272 +92.0507 3.773258 +94.0299 4.717321 +94.0662 7.630838 +95.0251 13.256318 +95.0376 3.379376 +96.0091 1.231646 +96.033 10.804495 +96.0454 7.809219 +96.0819 10.367298 +97.0408 20.81817 +98.0121 5.25413 +98.0247 5.428219 +98.061 1.606841 +99.0564 20.747326 +100.0404 0.971507 +101.0721 4.232475 +102.0561 1.131456 +106.0661 1.261825 +107.0613 1.125284 +108.0212 4.850637 +108.0329 12.556612 +108.0455 4.891494 +109.0169 8.712979 +109.0408 40.65535 +109.0771 4.745171 +110.0248 100 +110.0359 12.204078 +110.0488 5.900784 +111.0201 10.781684 +111.028 1.411928 +111.0565 7.777802 +112.0404 19.077138 +112.0768 17.268508 +113.0357 15.377649 +113.0719 1.152259 +120.0453 1.52724 +121.0295 1.569507 +121.0407 1.974581 +121.0533 1.692785 +122.0248 2.062426 +122.0486 9.267388 +122.0611 1.955722 +122.0975 1.850193 +123.02 5.577489 +123.0326 20.688891 +123.0437 4.702028 +123.0564 13.699068 +124.0276 1.506394 +124.0404 29.545331 +124.0516 6.574711 +125.0356 2.017852 +125.0595 21.624346 +125.0719 7.820688 +126.056 1.686655 +127.0514 8.750078 +127.0877 1.297407 +128.0353 42.94637 +129.1034 35.441501 +130.0873 3.376963 +135.0326 6.983245 +135.0565 5.909925 +137.072 4.824473 +138.0435 12.728201 +138.0559 4.481273 +138.0798 1.40802 +139.0877 14.770807 +148.0281 0.988059 +150.0561 6.913234 +150.067 1.267656 +153.0667 3.405112 +153.1033 3.863068 +155.0825 1.059779 +155.1189 4.504425 +163.0511 1.129449 +165.1033 7.709371 +180.1139 1.187585 +182.1298 14.479229 +193.0729 0.925395 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005416000021796208 +# MSLevel = MS2 +# IonizedPrecursorMass = 908.4775 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +72.0455 0.439111 +73.0295 0.596072 +74.0248 0.757804 +82.0298 0.550221 +84.0455 1.418616 +86.0249 0.266696 +87.0564 0.633594 +88.0404 0.545038 +96.0455 0.304695 +97.0408 0.590133 +98.0247 0.393294 +98.0611 0.544233 +99.0564 1.746799 +100.004 0.416545 +100.0404 1.847421 +109.0407 0.121688 +110.0248 1.792177 +110.0611 0.138775 +111.0089 0.105903 +111.0564 0.448314 +112.0404 1.181221 +113.0357 1.901136 +122.061 0.114359 +123.0327 0.126751 +123.0564 1.134089 +124.0403 4.824898 +125.0246 0.243022 +125.0357 0.127226 +125.0721 0.844272 +127.0513 1.484109 +127.0878 0.379762 +128.0353 100 +129.0387 1.535391 +129.0669 0.347611 +129.1033 2.319524 +130.0508 0.754872 +130.0872 0.776546 +131.0866 0.954305 +135.0563 0.223038 +136.0406 0.123683 +137.072 1.7915 +138.056 1.956594 +139.0514 0.219268 +139.0876 1.405636 +140.0718 0.769233 +141.0671 0.319658 +142.0509 0.463372 +143.0824 0.126713 +145.0616 0.218972 +149.0719 0.118917 +150.0557 0.339029 +151.0875 0.101574 +152.0716 0.114348 +153.0668 3.893707 +155.0825 2.288677 +163.0511 0.710584 +164.0352 0.127384 +165.0669 0.520108 +165.1032 2.265135 +166.0872 0.278521 +167.0825 1.064659 +167.1188 0.105566 +170.0935 1.244421 +171.0773 0.580256 +171.1127 0.44411 +177.0667 0.217161 +177.1031 0.13752 +179.119 0.305704 +180.078 0.340888 +180.1029 0.264049 +180.1142 0.393109 +181.0618 3.308995 +182.0462 0.361317 +182.1297 0.904041 +183.0774 0.127513 +183.1137 0.387861 +184.0615 1.315799 +185.1295 0.105735 +195.1139 0.214101 +198.0881 0.417501 +198.1246 0.364439 +200.1404 2.635213 +205.0982 0.230301 +211.0725 0.535261 +212.1401 0.505159 +226.1198 0.381371 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +50.0151 4.563221 +51.0229 12.244996 +53.0022 0.97771 +53.0386 15.776359 +55.0179 1.156832 +56.0495 0.507227 +62.0151 0.388293 +63.0228 2.095386 +65.0386 28.336533 +66.0464 2.946943 +67.0542 0.465823 +75.0228 0.535486 +77.0385 27.08683 +78.0464 8.390584 +79.0542 50.837906 +80.0494 3.807872 +81.0335 2.278373 +89.0386 9.722496 +90.0464 15.756951 +91.0542 100 +92.0495 1.313418 +92.0622 1.408561 +93.0573 2.319425 +93.07 2.974327 +94.0414 1.142882 +94.0653 1.822725 +95.0492 60.315435 +96.0443 1.182906 +102.0464 3.436031 +103.0542 44.904027 +104.0494 6.598027 +104.062 2.334835 +105.0447 30.742868 +105.0699 32.526026 +106.0651 19.281664 +107.073 1.833838 +107.0854 0.418714 +109.0649 1.575693 +115.0543 30.768414 +116.0495 2.325371 +116.0621 2.339985 +117.0573 98.004582 +117.0698 7.299391 +118.0651 22.793435 +119.0604 1.023922 +119.073 5.138556 +120.0808 10.92874 +127.0543 0.570216 +128.0495 2.667218 +128.062 2.365354 +129.0446 0.332775 +129.0574 1.978639 +130.0652 50.345905 +131.0729 5.0573 +132.0808 19.219264 +133.0521 1.238802 +133.0887 1.503566 +134.0599 5.913001 +134.0964 9.186235 +142.0651 2.008237 +143.073 11.70656 +144.0808 39.746015 +145.065 1.050184 +145.0886 0.469806 +146.0601 1.519721 +146.0965 0.359847 +148.0759 3.952682 +155.0604 1.381224 + +# SampleName = NOA407475 +# InChI = InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3 +# InChIKey = JDTUGRDKAOPKRI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014348000036079611 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0415 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000000001000000010000000001011011010111101001001110100100111110100101011110000010000110011000101000101101011110111111000000000000000000000000000 +57.0447 6.873332 +69.0448 0.13572 +70.995 2.988085 +71.0604 0.266816 +78.9401 0.350267 +87.9948 0.302864 +113.0167 0.210908 +114.0661 0.265564 +119.9671 0.302859 +125.0169 0.304861 +131.9669 100 +132.9747 4.786958 +133.9826 0.232636 +138.0121 0.116816 +146.9777 0.201543 +149.9776 1.119044 +160.9935 20.275627 +173.9888 6.217339 +217.0308 0.125047 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999997114384 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.2032 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +73.0294 1.44843 +85.0294 0.245086 +101.0243 0.447704 +123.0816 2.715029 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 136 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +50.015 0.274245 +51.0229 0.304285 +53.0022 0.823099 +53.0386 0.921728 +55.0179 2.421166 +62.0151 0.125063 +63.0229 1.32358 +65.0386 38.388605 +66.0463 0.111934 +67.0178 9.976582 +67.9892 0.113965 +68.9971 25.20254 +69.0335 6.499401 +71.0127 0.483759 +75.0229 0.28992 +77.0385 1.190073 +78.0464 0.501753 +79.0178 1.431716 +79.0542 1.762223 +81.0335 3.383957 +83.0128 1.227157 +85.0283 0.430856 +89.0386 4.652542 +90.0464 0.321894 +91.0542 100 +92.9971 0.247434 +93.0335 0.261274 +94.0413 0.510289 +95.0128 1.951624 +95.0492 2.130101 +97.0285 3.519867 +101.0385 0.274781 +102.0465 0.236148 +103.0542 5.01131 +105.0335 1.767933 +105.0447 0.980262 +105.0699 0.630432 +106.0414 0.529799 +107.0492 10.185164 +108.0205 0.534143 +109.0284 1.061017 +109.0649 0.234265 +111.0077 1.097423 +111.0441 0.835467 +115.0543 23.415863 +116.0621 1.422918 +117.0335 0.421114 +117.0699 2.604264 +118.0413 1.021115 +119.0492 8.957283 +119.0856 0.591049 +121.0285 10.700838 +121.0397 0.890354 +123.0441 0.187509 +124.0155 0.261504 +125.0235 0.598776 +126.0311 0.370975 +126.0464 0.242337 +127.0542 1.612273 +128.0621 3.55757 +129.0448 0.381669 +129.0699 1.41229 +131.0492 6.942356 +131.0856 1.092362 +132.057 0.326987 +133.0285 0.294466 +133.0648 0.365438 +134.0362 0.322378 +135.0441 2.898873 +137.0234 1.41625 +139.0542 0.837966 +140.062 0.47154 +141.0699 21.620715 +143.0492 0.469938 +144.057 3.652427 +145.0285 2.683152 +145.0649 3.646119 +147.0441 2.412801 +147.0804 0.423167 +149.0234 4.047299 +150.0312 1.685524 +150.0465 0.222908 +151.0543 0.9581 +152.0621 3.04309 +153.0183 35.313335 +155.0492 4.558567 +155.0602 3.157386 +157.0649 1.074914 +158.0364 0.113933 +158.0727 0.231508 +159.0441 1.695677 +159.0805 1.055314 +160.0519 0.275189 +161.0599 0.12337 +163.039 1.544034 +165.0182 0.877141 +168.057 3.94179 +169.0648 10.776834 +170.0728 0.273513 +171.0441 0.7779 +172.0519 0.847706 +173.0599 0.917599 +174.0676 0.119694 +175.0755 0.330416 +178.0263 0.1035 +179.0491 0.977747 +179.0605 0.733969 +181.0649 0.694528 +183.0288 0.101617 +183.0441 1.076983 +184.0521 0.437129 +185.0597 0.843456 +186.0675 0.113994 +187.0392 0.673203 +187.0755 0.898389 +191.0339 0.609952 +196.0518 0.519347 +197.0598 8.725722 +198.0676 0.351589 +200.0469 2.567329 +201.0548 0.786323 +203.0336 0.429105 +208.0514 0.105467 +211.0389 0.339961 +213.0547 2.067202 +214.0623 0.115771 +215.0703 2.388747 +216.0415 0.241747 +224.0469 0.248948 +225.0548 0.469861 +226.0627 0.481002 +228.0419 0.448978 +241.0496 0.433026 +242.0572 0.65665 +243.0651 0.686342 +253.0498 0.921348 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +65.0385 0.576071 +67.0542 0.335517 +68.9971 2.412867 +69.0335 0.197489 +71.0127 0.581353 +77.0383 0.131758 +79.0542 2.487705 +81.0335 0.728564 +83.0492 0.106755 +85.0284 0.474051 +91.0542 37.132933 +95.0491 3.724989 +101.0596 0.138911 +105.0336 0.148101 +105.0448 0.138739 +105.0698 0.143207 +107.0491 100 +109.0284 3.877765 +110.0362 0.79517 +111.0441 5.02946 +115.0543 0.532499 +117.0332 0.118728 +117.0699 0.384516 +119.0492 31.061067 +120.057 10.992391 +121.0284 5.946092 +121.0648 0.679842 +123.044 4.452858 +128.0617 0.123383 +129.0699 0.412108 +131.0494 0.92347 +131.0854 0.616145 +133.0648 0.82576 +135.044 60.915701 +136.0518 7.834981 +137.0234 0.396336 +141.0697 4.050248 +143.0855 0.361198 +144.0571 0.482392 +145.0648 5.310564 +147.0441 1.104686 +152.0618 0.132212 +153.0699 3.116652 +154.0777 0.308668 +155.0855 5.409513 +157.0648 1.292289 +158.0729 0.150301 +159.0804 2.232721 +160.0518 0.768428 +161.0597 0.622515 +161.0961 0.531636 +165.0699 16.054861 +168.0571 0.636844 +169.0647 0.892262 +171.044 0.981709 +171.0805 0.120547 +173.0595 1.184371 +173.096 0.78663 +181.0648 0.816282 +182.0726 0.404361 +183.0804 14.854696 +185.0589 0.134899 +187.0388 0.131569 +187.0755 1.776164 +193.0647 4.930324 +193.0757 0.752617 +194.0726 0.18104 +197.0598 0.412013 +199.0751 0.652584 +201.0907 1.922481 +210.0676 0.455559 +211.0753 7.888612 +212.0833 0.535976 +214.0625 0.837991 +227.0702 0.38485 +229.0858 12.677511 + +# SampleName = Prednisone +# InChI = InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = XOFYZVNMUHMLCC-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04793200002950471 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.1707 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +122.0371 0.77827 +123.0452 100 +125.0607 20.214957 +137.0606 1.270407 +145.0657 1.018796 +149.0604 1.50953 +201.0926 5.521986 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0013520000265998533 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9561 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0151 5.724367 +51.0104 0.429971 +51.023 3.729951 +52.0182 19.303743 +53.0022 3.964688 +53.9975 1.051461 +54.0339 0.772761 +55.0179 1.204842 +55.0292 0.143231 +56.9793 0.526271 +57.9871 0.146573 +59.9665 0.380964 +59.9903 0.168146 +60.984 1.945062 +61.0073 21.013799 +61.9792 8.561511 +62.0151 78.026591 +63.0229 100 +63.9851 3.669485 +64.0182 19.66941 +65.0022 1.444038 +65.026 7.334417 +66.0338 2.481166 +67.029 0.356632 +67.0417 1.181917 +68.0131 2.547733 +68.9793 9.435092 +69.9746 0.595448 +69.9873 0.789931 +70.9683 0.564885 +71.9761 0.206249 +71.9903 0.142225 +72.9839 21.444455 +73.9792 2.093858 +74.0151 4.65024 +74.987 1.324446 +74.9996 0.685019 +75.0103 5.057237 +75.0229 1.273813 +76.0181 14.237507 +77.0022 4.235797 +77.026 0.218387 +78.0101 0.898378 +78.0338 5.603323 +78.9403 2.141817 +79.0178 1.693672 +79.0291 0.133525 +79.0416 0.666876 +79.98 0.51124 +80.013 0.117059 +80.0494 0.326619 +80.9793 2.430519 +81.0209 0.491496 +81.0335 1.07296 +81.9871 0.347476 +82.9825 0.121418 +83.9664 0.404019 +83.9762 0.535461 +84.9839 4.00829 +85.9792 9.332194 +86.9633 1.013191 +86.9996 0.53955 +87.9948 1.004238 +88.0182 7.413586 +89.026 14.331514 +90.0339 20.811949 +91.0177 0.106677 +91.0292 0.153069 +91.0417 0.219717 +92.0133 0.121359 +92.9794 1.43196 +93.0447 0.829052 +95.9664 3.036159 +95.9762 0.936259 +95.9903 0.16125 +96.984 17.839008 +97.9792 6.076377 +97.9918 0.364596 +99.9949 0.756968 +102.0105 0.364424 +102.9404 1.03772 +104.9561 1.340391 +105.0447 0.479446 +105.9746 3.265698 +106.0288 0.382226 +106.9824 9.13777 +107.9773 0.599821 +107.9902 0.461866 +108.0443 0.793913 +110.9632 1.791128 +111.9948 0.372185 +114.0105 0.119519 +116.0371 0.346225 +117.0447 6.437321 +118.0287 0.20537 +123.9947 0.422742 +125.0026 0.186122 +129.0212 0.127866 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038668000001962355 +# MSLevel = MS2 +# IonizedPrecursorMass = 1002.5183 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +84.0442 0.138305 +86.0962 1.069623 +91.0541 0.537914 +95.0853 0.129626 +105.0697 0.21435 +107.0851 1.273066 +124.1119 1.031561 +127.0864 0.523981 +130.0497 0.162897 +131.0855 0.143535 +135.0801 5.158827 +135.1164 0.89131 +136.0755 0.596884 +138.0543 0.169209 +143.0854 0.794001 +145.1013 0.160137 +147.1166 0.217422 +155.0808 0.959534 +157.1335 0.100254 +161.096 0.191944 +163.1115 9.279364 +167.0812 0.177336 +173.0958 0.356502 +175.1113 0.783454 +181.0971 0.354409 +185.1282 0.613661 +187.1111 0.108703 +195.0761 5.403103 +209.1319 0.361177 +213.0867 8.115376 +218.117 0.143948 +218.1536 1.152238 +225.1268 0.190657 +226.1586 1.602115 +237.1232 0.858687 +237.1634 2.111875 +239.066 0.346373 +243.1336 0.157368 +246.1485 1.932634 +247.1072 0.395158 +247.1474 0.197678 +250.1547 0.124132 +251.1023 0.349615 +258.1849 19.041689 +264.1341 0.537681 +264.1581 0.183418 +265.118 6.627252 +265.1583 5.09783 +266.1125 0.142947 +268.1652 3.433777 +269.1126 0.152933 +269.1896 0.184831 +274.1434 0.575555 +282.1848 0.862689 +292.1281 0.482975 +292.1538 2.636888 +293.1124 2.418713 +296.1245 0.156999 +297.1845 7.12454 +309.1801 0.478815 +310.1393 15.496155 +314.2113 1.372501 +320.2006 0.900341 +329.1857 0.999777 +334.1757 0.126342 +347.1963 4.034675 +348.1959 0.580414 +351.2024 0.429822 +352.1846 0.122096 +352.227 0.776705 +357.181 1.101793 +364.1503 0.992931 +366.2062 0.213222 +375.1913 53.18182 +378.2018 0.475887 +379.1973 0.18613 +380.2219 1.893821 +394.2009 1.427615 +397.208 7.433617 +400.2227 0.416458 +405.2133 1.348043 +406.1971 2.857567 +412.1861 0.154723 +416.2182 0.186109 +423.2235 27.088533 +426.2273 2.862026 +428.2169 0.389301 +431.2318 0.444085 +435.2233 0.358976 +443.2532 0.622244 +446.2284 29.838355 +449.2396 5.474474 +462.2347 0.204756 +463.2578 0.872947 +472.2448 0.688264 +476.2502 7.149669 +477.2358 25.543555 +481.2704 0.954709 +494.2607 100 +508.2402 3.145315 +509.2643 34.973085 +510.2678 0.640229 +514.2641 0.853974 +518.2665 0.255064 +525.2713 0.629489 +529.2297 0.777554 +531.3194 1.554596 +532.2763 6.582139 +541.3024 1.43743 +542.2618 0.432088 +548.2754 4.999702 +559.316 38.901544 +560.271 49.256908 +561.2746 0.640947 +562.292 0.21252 +577.2973 46.33111 +580.3011 20.820861 +585.328 0.224907 +596.3069 2.623841 +601.2867 1.709615 +639.3384 0.169197 +643.3071 2.275084 +660.3353 0.851506 +661.3599 3.392558 +671.3025 3.155378 +683.3753 3.230125 +689.313 8.352621 +693.3849 21.526633 +694.3876 0.477319 +702.3867 0.790368 +706.3398 1.985178 +714.3695 0.346836 +727.3288 3.020313 +734.4117 3.825616 +767.3977 4.140155 +769.3442 0.149473 +772.3501 5.407533 +799.4394 0.642274 +805.4128 1.955207 +817.4489 11.893665 +822.4348 4.970755 +823.4237 9.697349 +833.4077 4.368751 +840.4476 1.30145 +848.4409 0.466881 +850.4336 31.20294 +851.4177 51.146208 +868.4439 93.104878 +869.4457 2.818087 +901.4688 2.117755 +924.4886 0.489926 +935.4543 0.470321 +939.4861 1.196389 +940.5163 0.400878 +952.4796 3.107489 +953.4651 3.044472 +956.5128 2.846176 +957.4978 3.111033 +966.4997 0.856711 +967.4807 2.470102 +970.4906 8.274624 +971.4839 0.419553 +974.5218 1.562558 +984.5067 28.023557 +985.4913 16.303208 +1002.5173 56.757788 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04935200001909834 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.9415 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +293.9416 100 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04935200001909834 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.9415 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +213.9605 1.681876 +214.9688 1.122015 +293.9415 100 + +# SampleName = 4-Amino-6-chloro-1,3-benzenedisulfonamide +# InChI = InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) +# InChIKey = IHJCXVZDYSXXFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.9718 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111100100101000100000011001001100000100100001100110000100001000010100000110111100010101010101100001011011111000000000000000000000000000 +50.0152 0.31976 +52.0181 0.954316 +54.0339 0.298772 +56.0495 0.335266 +61.9792 1.751448 +62.0151 1.248336 +62.9632 0.460495 +62.9996 0.380136 +63.023 1.251535 +63.9852 12.219954 +64.0182 1.161946 +65.026 0.632911 +66.0338 7.77901 +67.029 0.279154 +67.0416 4.893794 +68.0131 1.264054 +68.0494 0.380959 +68.9794 0.542651 +69.0447 1.694666 +70.0525 1.240873 +72.9839 10.085111 +74.9996 1.907383 +76.0181 5.539499 +77.0022 2.228088 +78.0338 22.56905 +78.9404 1.223296 +79.0178 0.659474 +79.0291 0.451418 +79.0416 1.145405 +80.0131 3.254173 +80.0496 0.50826 +81.0335 0.322258 +82.0288 1.720285 +82.0526 1.187381 +84.9742 0.537229 +84.984 2.437941 +85.9792 2.792672 +86.9996 16.733612 +87.9948 4.179946 +88.0182 0.598184 +89.026 48.470773 +90.0105 2.370985 +90.0337 0.496441 +91.0291 0.978655 +92.0131 1.577722 +92.0368 0.447305 +93.0447 28.729914 +94.0287 9.314024 +94.0525 5.307408 +95.9902 1.109338 +96.0444 3.987913 +96.984 21.379475 +97.0396 1.994474 +97.9792 18.248887 +98.9844 0.332829 +98.9996 1.032847 +99.9949 13.510267 +101.0027 16.88443 +102.0105 23.191939 +102.9404 3.770474 +104.956 18.168833 +105.0447 11.14644 +106.0287 4.313583 +106.0526 10.35071 +106.9824 9.359809 +107.0366 0.600377 +107.9903 2.575812 +108.0317 0.310074 +108.998 1.058862 +109.0396 4.54147 +110.0475 1.107266 +110.9633 1.107875 +111.0315 0.559314 +111.0552 2.927741 +111.9948 19.570607 +112.9789 2.989975 +112.99 2.179836 +113.0027 1.049815 +114.0105 47.751838 +114.9945 4.141137 +115.9897 2.551778 +118.0053 0.588558 +120.0079 0.9612 +121.0396 9.064784 +122.0474 4.544699 +123.9949 19.18648 +124.0089 2.560703 +124.0393 21.728632 +125.0026 7.693838 +125.0345 1.475126 +125.9979 1.086461 +127.0058 5.020638 +127.9898 8.961974 +128.9975 7.670352 +129.0214 83.511699 +130.0054 64.824645 +131.0008 0.451082 +131.967 8.867816 +131.9847 12.747223 +138.0424 0.292405 +139.0057 3.662121 +139.9898 46.134545 +140.9975 4.081188 +141.0214 1.879754 +141.9513 11.751448 +142.0054 92.104899 +142.959 0.43442 +143.9847 0.45291 +145.0162 4.084508 +152.001 1.683944 +153.9927 0.453459 +155.0006 13.444073 +155.9846 56.159737 +157.0163 38.89048 +158.0003 18.742495 +159.0325 0.558035 +160.0159 26.01163 +169.9462 2.9402 +173.0112 96.063782 +173.9952 100 +185.0016 1.06401 +187.9567 6.884735 +188.9642 1.539097 +203.9518 1.954356 +204.9834 3.284208 +220.9782 7.093187 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +# InChIKey = RJKFOVLPORLFTN-LEKSSAKUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +55.0179 0.10464 +65.0386 0.403905 +66.0464 0.105768 +67.0543 3.107742 +69.0335 0.213958 +69.0699 2.402348 +71.0491 1.037074 +77.0386 0.205729 +79.0543 13.315303 +81.0699 13.421286 +83.0492 4.119704 +83.0855 0.382996 +85.0648 1.483822 +91.0543 3.795671 +93.0699 4.502514 +94.0414 0.40072 +95.0492 1.974076 +95.0855 6.349467 +97.0649 96.696991 +105.0699 3.954323 +107.0492 0.728255 +107.0856 3.309032 +109.0648 100 +111.0804 0.522923 +117.07 1.114284 +119.0856 4.582439 +121.0649 1.03361 +121.1012 2.640452 +123.0804 9.321091 +129.0701 0.609174 +130.0778 0.136654 +131.0856 3.039089 +133.1013 2.8822 +135.0806 0.129149 +135.1168 0.973565 +137.0962 0.832416 +137.1325 0.135457 +142.0778 0.186968 +143.0857 1.303942 +144.0931 0.184554 +145.1013 4.063111 +147.0805 0.133459 +147.1168 2.510293 +149.0962 0.829383 +149.1325 0.685095 +151.1115 0.105294 +155.0854 0.250656 +156.0931 0.141544 +157.1012 1.264865 +159.1169 3.405 +161.1325 0.934306 +163.1118 1.174701 +163.1484 0.145433 +167.0859 0.103432 +169.101 0.622551 +171.1167 1.55277 +172.1248 0.135793 +173.1327 1.893481 +175.1117 0.163961 +175.1482 0.420759 +177.127 0.741275 +181.1009 0.345584 +183.117 0.854421 +185.1326 0.798128 +187.1108 0.104089 +187.1481 0.779066 +189.1273 0.176475 +189.1639 0.116471 +191.1426 0.107035 +195.117 0.405493 +197.1327 0.515727 +199.1488 0.667785 +201.1636 0.182728 +209.1323 0.35217 +211.1481 0.466914 +213.1638 0.436739 +215.143 0.100169 +215.1793 0.210474 +223.1477 0.201594 +227.179 0.175466 +237.1629 0.110544 +239.1794 0.514967 +255.2114 0.163518 +279.2106 0.133362 + +# SampleName = Microcystin-LF +# InChI = InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+ +# InChIKey = FEVBMCJUKWWWBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046712000084880856 +# MSLevel = MS2 +# IonizedPrecursorMass = 986.5233 +# NumPeaks = 337 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111011110011000110111111111111010111111111111000000000000000000000000000 +69.0334 2.110071 +69.0698 0.622387 +70.0651 0.380007 +74.0234 0.489438 +74.0964 0.159819 +79.0541 8.064309 +80.0495 0.513282 +81.0571 0.111638 +81.0697 0.690772 +82.0286 0.68877 +82.065 4.580018 +83.049 0.109674 +84.0443 16.996094 +85.0283 0.416531 +85.0647 0.16097 +86.0963 61.912546 +91.0541 26.464625 +92.0619 0.246147 +93.0697 14.714201 +94.065 1.272176 +95.049 5.441683 +95.0854 2.784974 +96.0441 0.259325 +96.0681 0.142811 +96.0807 1.361469 +98.06 0.735974 +99.0915 4.619067 +101.0706 0.54589 +101.1072 0.115316 +102.0462 0.302964 +102.0549 3.12952 +103.0541 27.005785 +104.0576 1.234786 +105.0698 27.892027 +106.0648 0.113647 +107.0854 100 +108.0807 0.740527 +109.0646 2.875061 +109.101 0.435986 +110.0599 4.241257 +110.0962 0.606065 +112.0391 0.786584 +112.0755 1.107928 +112.1122 0.499847 +113.0233 0.958987 +113.0708 0.443953 +113.1069 0.238054 +114.0548 0.326914 +115.0541 3.773918 +116.0618 0.325745 +117.0697 11.304223 +118.065 0.121563 +118.0734 0.62053 +119.0605 0.500134 +119.0733 0.248092 +119.0854 3.707914 +120.0807 78.641311 +121.0646 0.989503 +121.0758 1.188522 +121.1009 2.209384 +122.0598 0.936357 +122.0723 0.127822 +122.0962 1.719173 +123.0679 0.152165 +123.0803 0.749939 +123.0916 0.929598 +124.0756 4.774863 +124.1119 6.83227 +125.0708 0.851238 +125.1072 0.287281 +125.1153 0.162064 +126.0546 0.756846 +126.0914 0.113049 +127.0865 87.125548 +128.062 1.470264 +128.0704 2.633857 +128.0838 0.369103 +129.0696 2.728218 +130.0497 4.973699 +130.065 3.498853 +130.0775 0.423333 +131.0854 8.436495 +132.0807 1.095162 +132.0887 0.492582 +133.0648 0.566169 +133.1011 4.270918 +134.0966 0.558131 +134.1044 0.108107 +135.0805 88.035067 +135.1164 71.514413 +136.0756 0.993833 +136.0835 4.902419 +136.1116 0.363078 +136.1199 4.690057 +137.0707 0.429232 +137.0958 0.403635 +137.1323 0.12136 +138.0547 18.72336 +139.058 0.887981 +139.0862 0.953678 +140.0703 1.887223 +141.0696 0.419897 +141.1018 0.745765 +142.0776 0.147483 +143.0854 4.830133 +144.0885 0.127277 +144.0933 0.260139 +145.101 6.913379 +146.0599 0.354057 +146.0963 6.494732 +146.1088 1.483054 +147.0756 0.105657 +147.0804 0.46734 +147.0915 0.976198 +147.0995 0.337516 +147.1168 0.677601 +148.0756 0.500287 +148.1118 0.411092 +149.0708 4.297926 +149.0959 0.394997 +150.0547 0.525271 +150.0741 0.325185 +150.0911 0.598493 +150.1276 0.773908 +151.0864 1.049671 +151.0992 0.132477 +152.0705 1.759215 +152.1068 1.055249 +153.0651 0.217479 +153.0897 0.100558 +153.1019 0.111019 +154.1224 0.324864 +155.0813 44.037536 +156.065 0.323317 +156.0788 0.151915 +156.0845 1.931696 +156.0941 0.103177 +157.1013 1.133494 +157.1333 6.750114 +158.0963 1.093528 +158.1169 0.143611 +159.0801 0.688139 +159.1166 2.628663 +160.1119 2.867362 +161.0959 5.157675 +161.132 1.063939 +162.0912 0.420389 +162.1275 3.080578 +163.1115 40.463436 +164.0703 0.381589 +164.1073 0.237363 +164.1148 2.825004 +165.0698 0.262419 +165.0906 0.18649 +165.102 2.521986 +166.0776 0.387447 +166.0862 0.841708 +166.0977 0.108708 +166.1051 0.159821 +167.0811 24.985201 +168.0653 1.716588 +168.0847 1.194329 +169.0953 0.277486 +169.1008 1.135515 +169.1331 0.456419 +170.0808 0.557839 +170.0963 0.124067 +171.0802 1.450746 +171.1165 1.950418 +171.149 0.601802 +172.1116 0.406958 +172.1186 0.120176 +173.096 2.636813 +174.091 0.457519 +174.1043 0.728488 +174.1276 0.140386 +175.0868 0.532058 +175.1118 0.261079 +176.0703 1.90358 +176.107 1.010333 +177.1018 0.415231 +177.1269 0.252476 +178.0862 0.729241 +178.1225 0.879762 +178.1346 0.492011 +179.0853 0.503154 +180.0944 0.48563 +180.1015 0.127379 +180.1382 0.729278 +181.1011 2.848389 +181.1333 3.519059 +182.0811 0.784162 +182.1369 0.154824 +183.0761 0.389477 +183.1166 0.700617 +184.112 0.256357 +185.0918 0.63924 +185.1276 1.014005 +186.0758 0.306074 +186.091 1.958583 +186.1277 0.127619 +187.1115 1.637121 +188.1068 1.605604 +188.1431 3.628827 +189.1271 0.512688 +189.1467 0.252851 +190.1225 2.107981 +190.1589 1.058457 +191.1065 0.272029 +191.1175 0.144474 +191.1312 0.11466 +193.0972 1.27877 +194.1087 0.584834 +194.1648 1.526325 +195.076 17.069312 +195.1165 3.559097 +196.06 3.503695 +196.0795 0.81081 +197.0634 0.316615 +197.1276 1.04225 +198.0756 0.102875 +198.1481 0.125323 +200.1431 0.685734 +201.1269 0.389138 +202.1221 0.154348 +202.1587 0.289575 +203.1174 5.59401 +204.1016 0.552146 +204.1212 0.360617 +204.1377 0.60516 +206.1539 0.119512 +207.1171 0.83427 +208.1242 0.121314 +209.129 4.090793 +210.1235 0.381049 +210.1347 0.38703 +211.0712 1.332352 +212.1027 0.333694 +213.0867 63.032772 +214.0714 0.816404 +214.0906 3.567483 +215.1068 0.216484 +215.1391 0.258615 +216.1381 0.408201 +217.1698 0.107465 +218.1536 6.874688 +219.1574 0.772219 +220.1076 0.834423 +221.0917 0.864811 +222.1597 1.175947 +223.1073 1.616644 +223.144 0.116145 +225.1239 0.413212 +226.1586 7.428447 +227.1624 0.805432 +228.138 1.069532 +229.1224 0.163993 +229.1332 0.989261 +229.1444 0.200368 +231.1124 2.5436 +232.0965 8.092015 +232.124 0.49077 +233.1001 0.452827 +233.1645 0.137142 +235.1075 0.325999 +235.1473 0.347586 +236.1424 0.386397 +236.1643 0.262486 +237.1231 1.300847 +237.1634 5.518757 +238.1185 0.328966 +238.1669 0.713137 +239.0659 5.308522 +239.1021 1.005772 +240.0692 0.357667 +241.118 0.110515 +243.1335 4.160931 +244.1347 0.370389 +246.1486 5.171392 +247.1076 0.422148 +247.149 0.93841 +248.1027 0.150786 +249.123 28.613196 +250.1266 2.710249 +250.1541 0.748456 +251.1024 0.317758 +253.1182 0.121216 +257.128 0.524077 +257.1399 0.118175 +258.185 1.233614 +259.1073 1.118878 +259.1797 3.044399 +260.1836 0.421385 +262.1438 0.305584 +263.2107 0.164973 +264.0977 0.145631 +264.1591 0.229043 +264.1734 0.440028 +265.1583 1.90333 +266.1129 0.744033 +267.0974 0.129901 +268.1649 1.098931 +269.113 1.277544 +269.1493 0.106062 +274.1431 0.64304 +276.1338 0.536909 +277.118 2.50989 +278.1219 0.104353 +282.1848 1.261309 +284.1235 0.106498 +290.1384 0.106267 +292.1539 0.364279 +293.1129 1.052556 +294.1437 0.501384 +296.16 0.101615 +302.1496 0.160298 +306.183 0.151509 +310.1786 0.338695 +315.1347 0.108794 +316.1545 0.103774 +319.2008 1.153912 +320.1601 0.51729 +327.1704 0.500983 +327.2063 0.12504 +329.1857 1.070469 +330.1866 0.153588 +331.2012 0.123617 +344.1981 0.149392 +345.1804 0.424592 +347.1961 1.420658 +348.1967 0.471064 +356.2322 0.124229 +362.2075 0.357424 +375.1914 1.658661 +384.2278 1.42513 +385.2313 0.119548 +397.2072 0.136143 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 157 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +54.0338 1.177658 +55.0178 0.107767 +55.0416 0.130964 +56.0495 1.769798 +58.0651 0.674053 +68.0368 1.103109 +68.0494 0.134047 +69.0447 7.921772 +70.0651 4.066394 +71.0603 5.317556 +81.0447 19.630396 +82.0525 100 +83.0603 2.395288 +84.0682 0.110486 +85.076 0.362823 +86.06 5.822642 +94.0651 0.241684 +95.0605 0.421899 +105.0698 0.32282 +107.0491 0.664955 +107.0603 0.595692 +109.0397 0.413243 +109.0522 0.133025 +109.076 0.47442 +111.0552 0.401368 +112.0757 28.452197 +113.0709 0.798971 +114.0424 0.141188 +117.0574 0.250818 +117.0697 0.391814 +118.0651 0.561147 +119.073 0.311145 +120.0444 1.350768 +120.0808 1.025876 +121.076 0.228021 +122.06 2.740375 +123.0915 0.138729 +127.0501 0.605048 +129.0698 0.526449 +130.0651 1.013489 +131.0491 0.282587 +131.0729 0.377739 +132.0441 0.109107 +132.057 0.379563 +132.0807 1.39827 +133.0521 0.24937 +133.0649 0.390576 +134.06 2.964192 +135.0678 23.711733 +136.0757 7.493046 +138.0228 0.11509 +139.0309 0.421309 +144.0808 4.031931 +145.0647 0.482059 +145.0886 2.044961 +146.06 2.119122 +146.0964 4.816108 +147.0679 0.514067 +147.0805 0.262524 +148.0757 16.614832 +149.0154 0.375837 +150.0231 0.306476 +151.031 0.254811 +154.0654 0.212965 +156.0809 1.235142 +157.065 0.116503 +157.0886 0.120194 +158.0965 1.716363 +158.9763 6.511994 +159.068 0.379111 +159.9842 0.318479 +160.0757 2.042123 +161.0834 0.631069 +161.1074 0.237474 +162.0913 1.682883 +162.1154 0.245527 +163.0309 1.979056 +163.0867 0.295627 +163.123 2.221308 +164.0706 0.30106 +167.0258 2.075356 +167.0815 13.135825 +169.9684 3.518497 +170.9764 0.116171 +171.068 0.312483 +172.0757 3.532704 +172.1122 0.855074 +172.9556 4.880878 +173.0836 0.704036 +174.0914 17.669277 +174.9713 0.297292 +175.0866 0.215589 +175.1228 0.513175 +176.0945 0.989386 +176.107 0.22393 +177.1022 28.572472 +178.1101 7.609917 +179.0257 0.782079 +179.1177 0.246555 +184.992 6.390172 +185.9634 17.438577 +186.9711 1.185817 +187.1233 0.27983 +188.1069 1.780715 +189.1386 3.328143 +190.0861 0.532032 +191.1177 0.857323 +192.1019 3.352054 +199.0077 0.349876 +200.107 3.112657 +201.102 0.105244 +201.9947 1.15633 +202.9661 1.672087 +203.0369 3.366977 +204.102 1.675432 +205.0972 1.274693 +205.1336 1.750459 +209.0364 3.902107 +213.9946 0.552225 +215.118 1.140199 +216.102 6.645782 +216.1253 1.131876 +217.1336 18.482936 +218.1174 1.43238 +219.1129 23.918976 +220.1207 10.6475 +224.9983 0.350597 +226.0061 0.351717 +230.1412 0.539215 +231.1494 0.105672 +233.0477 0.715598 +233.1284 0.878638 +234.1126 2.676747 +234.1364 0.778371 +235.1442 6.423218 +238.0059 10.493344 +239.0138 1.150819 +244.0053 26.403518 +247.0633 3.106727 +247.144 0.337092 +255.0086 28.683523 +259.1441 1.196973 +267.0087 13.262611 +268.0164 1.384916 +271.0036 0.233509 +276.1469 0.223586 +277.1546 0.237651 +281.0242 2.737305 +282.032 2.027506 +311.0349 2.826565 +378.066 3.535469 +420.0763 1.369566 +420.1005 0.155168 +421.108 2.4149 +446.1035 3.017096 +489.1456 20.317212 +531.1562 15.006116 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +81.0698 0.386824 +93.0699 0.123105 +95.049 0.123294 +95.0855 1.332806 +97.0647 0.112854 +107.0855 0.607172 +109.1011 0.762468 +111.0803 0.153062 +119.0855 0.57612 +121.1011 0.86084 +123.0804 0.124728 +123.1167 0.65291 +133.1011 0.445465 +135.08 0.176839 +135.1167 1.981126 +137.1324 0.244792 +139.1117 0.330199 +145.1013 0.142355 +147.1167 0.336116 +149.0961 0.350222 +149.1325 0.445707 +153.1273 0.193089 +159.1168 0.27978 +161.0962 0.156501 +161.1325 0.758522 +163.1481 0.435938 +171.1166 0.113211 +173.1324 0.443515 +175.1119 0.118029 +175.1481 1.731449 +177.1637 1.653722 +179.1429 0.500604 +187.148 0.343079 +189.1637 3.993639 +191.1793 1.852428 +193.1587 0.208385 +199.1481 0.420414 +201.1637 0.355813 +203.1795 0.203839 +205.1585 0.113489 +207.1743 0.675279 +209.1899 0.195787 +213.1637 0.276277 +215.143 0.138939 +215.1794 0.236775 +217.1587 2.843911 +219.1742 0.19629 +221.1534 0.429111 +227.1792 0.278937 +229.1951 0.110157 +231.1742 0.269342 +235.1692 5.815181 +241.1949 0.251151 +245.1539 0.376286 +245.19 0.585241 +249.1486 0.118422 +253.1949 0.223679 +255.2106 0.299493 +257.1902 0.160125 +259.2056 0.25432 +261.1481 0.202137 +261.1846 0.115993 +263.1641 3.215956 +267.2109 0.24283 +269.2263 0.141704 +271.2054 0.800822 +273.1846 0.224965 +273.2212 0.215868 +275.2006 0.154618 +277.1797 0.411739 +285.221 0.2632 +289.1801 0.119081 +289.2164 0.272748 +291.1954 0.853518 +299.2007 0.267804 +301.2154 0.169887 +303.1961 0.189568 +303.2314 0.128444 +313.2159 0.212572 +315.2323 0.243023 +317.2111 4.958828 +327.2328 0.106091 +329.2108 0.166273 +331.2258 0.23805 +357.242 0.125734 +389.3206 0.753591 +407.3308 2.710526 +425.3414 3.198563 +435.3258 0.948226 +453.3365 2.133236 +471.3468 100 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 150 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +61.0284 0.94493 +69.0696 0.106265 +85.0645 0.126032 +93.0699 0.11623 +95.0491 0.211056 +95.0856 0.747317 +97.0648 0.794214 +99.0805 0.133899 +101.0234 3.771803 +103.0387 0.100817 +107.0855 2.406094 +109.0648 0.734423 +109.1013 0.838342 +111.0804 0.416519 +113.0596 0.256575 +115.0754 1.056902 +117.0543 0.160575 +119.0854 0.567739 +121.0645 0.747722 +121.1012 1.138467 +123.0804 0.763684 +123.1169 1.259739 +125.0597 0.166673 +125.096 0.379018 +131.0855 0.187719 +133.1013 1.570059 +135.0804 2.965954 +137.0599 0.114554 +137.0962 1.363102 +139.0754 0.16232 +141.0541 0.11842 +145.1013 0.167544 +147.0805 15.969364 +149.0962 6.164724 +151.0753 0.634674 +151.1118 3.553131 +153.0911 1.951856 +155.0703 0.149405 +157.0856 0.156988 +157.1016 0.108366 +159.0804 2.257078 +161.0596 1.203769 +161.0961 6.893008 +163.0754 1.032276 +163.1118 1.955199 +165.091 0.118713 +167.0705 0.789153 +167.1068 1.252767 +169.0645 0.754759 +169.0858 0.224361 +171.0804 3.844112 +173.0962 4.428902 +175.1119 0.431131 +177.0911 5.349101 +179.1065 0.529669 +183.0805 1.296646 +183.1169 0.172094 +185.0961 6.292144 +187.0754 4.303048 +187.1118 1.145813 +189.0908 0.924278 +191.1068 0.626651 +195.1017 4.357485 +197.0963 0.955378 +199.0754 0.143067 +199.1118 1.674501 +201.0908 0.526162 +201.1273 0.877794 +203.1067 1.448041 +209.0963 0.667144 +209.1173 0.858675 +211.1119 4.411234 +213.091 0.594357 +213.1275 3.179214 +215.1072 0.913309 +215.1429 0.472469 +219.1015 0.241379 +221.0961 1.399437 +221.1329 0.104487 +222.1036 0.128463 +223.1119 2.786386 +224.1194 0.184991 +225.091 0.453118 +225.1276 3.801527 +227.1064 0.881554 +227.1432 13.580829 +229.1226 0.153724 +235.1118 3.398847 +237.1275 23.176115 +239.1069 1.457477 +239.1431 2.692665 +241.1225 2.652323 +241.1582 0.183948 +247.1116 0.11303 +249.1279 1.771251 +251.1069 0.69456 +251.1432 4.220256 +253.1224 4.584466 +253.1588 2.746688 +255.1381 2.920293 +257.1337 0.455832 +261.1274 2.303952 +263.143 2.691419 +263.1799 0.167628 +265.1226 0.226123 +265.1587 2.291413 +267.1381 4.149917 +267.1746 3.342093 +273.128 0.186243 +273.1639 0.225442 +275.1432 5.186553 +276.1513 0.203368 +277.1237 0.969865 +277.1588 8.920573 +278.1658 0.135492 +279.1385 1.894475 +279.1745 10.191169 +281.1559 0.826431 +281.1901 11.254208 +289.159 1.268083 +291.1744 27.795669 +293.1541 2.46345 +295.1335 2.804527 +295.1695 5.919381 +297.1485 0.128763 +297.1848 2.404517 +301.1588 14.758721 +307.1694 3.567328 +309.1851 80.65735 +311.1647 0.402638 +311.1811 0.509561 +315.1754 0.133252 +319.1695 61.026165 +321.1647 0.409561 +325.18 4.537058 +327.1956 26.360236 +337.18 76.752602 +339.176 2.149239 +351.1958 4.040528 +353.1752 0.457729 +355.1907 53.833695 +357.1862 1.624764 +361.18 4.108224 +369.2061 1.749537 +373.2012 6.582477 +379.1907 18.851093 +397.2014 100 +399.1972 1.175947 +415.2119 43.418822 +435.2181 14.128816 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +156.0582 22.838266 +170.0736 100 +171.0813 49.246368 +183.0816 24.384998 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +73.0295 0.82236 +99.0451 0.2295 +101.0243 1.079541 +121.0658 0.302561 +203.1076 0.131242 +208.0893 0.133787 +241.1233 0.54662 +292.1105 0.566676 +307.1337 2.383234 +310.121 0.41534 +311.1652 3.667651 +317.1547 0.112234 +319.1338 0.189182 +323.1651 0.105782 +325.1445 1.889728 +325.18 0.515808 +327.14 0.224874 +331.1712 0.367868 +335.1653 0.265032 +337.1443 0.355987 +338.1521 0.150214 +339.16 0.841874 +341.1756 1.078541 +343.171 0.191447 +343.1916 0.244328 +345.1506 1.865526 +353.1759 21.859548 +359.1665 0.2067 +361.182 13.739802 +365.1749 0.121708 +373.1817 0.851788 +377.1764 0.217709 +433.2035 0.124329 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +149.0234 0.204962 +153.0182 0.412587 +215.0704 0.355378 +243.0654 0.448556 +271.0601 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +50.0151 3.616903 +51.023 3.945897 +52.0307 0.111254 +53.0022 4.997557 +53.0386 3.642651 +53.9975 0.980792 +55.0179 3.284216 +61.0073 0.765786 +62.0151 4.217716 +63.023 14.38614 +64.0307 0.301227 +65.0386 100 +66.0464 0.693003 +67.0178 4.322603 +67.9893 0.969731 +68.0256 0.105325 +68.9971 32.463948 +69.0335 2.777962 +71.0128 0.136129 +74.0151 1.531732 +75.0229 7.863075 +76.0307 0.691105 +77.0386 5.527061 +78.0103 0.147661 +78.0464 1.960527 +79.0178 2.265831 +79.0542 1.084478 +81.0335 1.872766 +83.0128 0.124951 +87.0229 0.660644 +88.0308 0.101867 +89.0386 14.906129 +90.0101 0.822221 +90.0465 1.179596 +91.0179 1.422241 +91.0543 25.336473 +92.0257 0.131918 +92.9971 0.307088 +94.0413 0.47976 +95.0492 9.501387 +96.0207 0.142895 +97.0285 0.451519 +99.023 0.592788 +101.0386 0.361482 +102.0464 2.6114 +103.0543 2.298699 +105.0335 1.529519 +105.0448 4.916864 +107.0492 1.712753 +108.0205 0.268926 +111.0441 0.394129 +113.0384 0.994958 +114.0464 0.530234 +115.0543 38.116555 +116.0621 0.852286 +118.0414 1.419442 +119.049 0.511255 +121.0283 0.567316 +121.0397 0.370605 +125.0387 0.505598 +126.0464 3.110342 +127.0543 1.467214 +128.0621 3.444113 +129.0448 0.917718 +129.0701 0.136324 +131.0493 1.026921 +132.0571 0.149411 +138.0464 0.106527 +139.0543 12.976053 +140.0621 0.723314 +141.07 0.96828 +142.0415 0.153318 +143.0491 0.137535 +144.0571 0.438159 +145.0286 0.104654 +145.0649 0.667825 +150.0465 2.703627 +151.0543 0.400732 +152.0621 2.300005 +153.0182 0.391603 +155.0495 0.460655 +155.0603 1.033171 +157.0648 0.262635 +168.057 1.182506 +169.0648 1.169816 +171.0439 0.128703 +179.0608 0.489689 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 146 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +50.015 0.238903 +51.0228 0.254959 +53.0022 0.272406 +53.0386 0.696209 +55.0179 1.790897 +63.0229 0.69088 +65.0386 15.78102 +67.0179 11.29754 +68.9971 22.385251 +69.0335 3.864765 +71.0127 0.833354 +77.0384 0.691144 +78.0465 0.127919 +79.0178 0.703618 +79.0543 0.853399 +81.0335 2.905856 +83.0127 0.922709 +85.0283 0.494874 +89.0386 4.712945 +90.0465 0.119602 +91.0543 100 +92.9972 0.274664 +93.0336 0.429289 +94.0414 0.56517 +95.0128 3.055938 +95.0492 1.126779 +97.0285 2.681838 +103.0542 3.77898 +105.0335 1.995908 +105.0448 0.536987 +105.0699 0.917932 +106.0412 0.514313 +107.0492 9.677178 +108.0206 0.323953 +109.0285 2.250811 +109.0649 0.429041 +111.0077 2.461582 +111.044 0.764608 +115.0543 10.445741 +116.0621 0.712091 +117.0335 0.788969 +117.0699 3.790584 +118.0413 0.743888 +119.0492 18.426203 +119.0857 0.950033 +121.0285 13.050633 +121.0398 0.76333 +122.0363 0.100546 +123.0076 0.434432 +123.044 0.354105 +124.0157 0.115901 +125.0234 0.624436 +126.0312 0.267506 +127.039 0.294016 +127.0543 0.899211 +128.0621 3.256464 +129.0699 2.954243 +131.0492 9.627255 +131.0856 3.18743 +132.0572 0.368306 +133.0286 0.626832 +133.0648 0.876067 +134.0363 0.759669 +135.0441 4.59821 +136.0157 0.13151 +137.0234 3.501033 +139.0545 0.446672 +141.0699 27.680802 +143.049 0.246365 +144.0571 3.627573 +145.0285 8.228005 +145.0649 5.240855 +147.0441 4.265863 +147.0805 2.52348 +149.0234 15.222383 +150.0312 2.36666 +151.0541 0.572068 +152.0621 2.881639 +153.0183 75.39506 +155.0492 4.444928 +155.0601 1.67985 +156.0571 0.317543 +157.0649 1.575001 +158.0726 0.121505 +159.0441 7.776082 +159.0805 3.567991 +160.0519 0.281497 +161.0599 0.337637 +163.039 1.636198 +165.0183 4.218038 +167.0338 0.338004 +167.0494 0.102762 +168.0572 2.350441 +169.0649 23.758767 +170.0728 0.264257 +171.029 0.105562 +171.0442 0.629937 +171.055 0.117464 +171.0799 0.101358 +172.0519 0.84737 +173.0598 3.373603 +174.0676 0.756052 +175.0754 2.401528 +178.026 0.967185 +179.049 0.939725 +179.0605 0.536903 +181.0649 0.951479 +183.0292 1.212059 +183.0442 3.30286 +184.052 0.643748 +185.0598 2.081023 +186.0679 0.333997 +187.0391 1.926018 +187.0754 4.16689 +191.034 1.826342 +195.0553 0.230292 +196.0519 0.582741 +197.0598 23.951185 +198.0676 1.034063 +199.0386 0.111121 +200.0469 5.265456 +201.0547 2.388148 +203.0338 0.558985 +207.0443 0.340709 +208.0525 0.108402 +209.0449 0.295487 +211.0391 1.394173 +213.0547 3.544963 +214.0627 0.654679 +215.0704 19.968485 +216.0416 0.44107 +219.0655 0.468084 +224.0471 0.562641 +225.0548 2.872824 +226.0625 1.004561 +227.0341 0.108324 +227.0705 0.503359 +228.0419 1.504405 +229.0496 0.471996 +235.039 0.337475 +241.0498 0.686375 +242.0574 1.730662 +243.0653 8.811913 +252.042 0.12031 +253.0497 8.542045 +271.0602 5.734598 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +130.042 8.44126 +156.0577 5.70013 +157.0657 15.232464 +159.0454 6.683132 +169.0658 10.374202 +170.0739 69.877791 +171.0816 100 +183.0811 56.500917 +185.0607 25.741261 +195.0807 8.532183 +197.0605 6.470815 +221.0972 9.342963 +223.1129 7.899795 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.040948000048501854 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.9428 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +50.0036 25.069585 +57.9757 82.388176 +62.0036 0.755636 +65.9986 100 +74.0037 1.608472 +81.9756 0.206017 +85.9803 1.057897 +86.0036 0.383037 +89.0144 0.758991 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +55.0189 0.18962 +59.0138 100 +68.9982 0.110156 +71.0139 0.159797 +73.0296 0.246886 +79.0552 0.105612 +83.0502 0.209208 +93.0346 0.208776 +95.0501 0.192285 +105.071 0.119845 +106.0424 0.190617 +107.0502 0.490955 +108.0217 0.163528 +119.0502 0.411377 +121.0295 0.473654 +121.0659 1.109021 +122.0372 0.229215 +123.0452 0.253153 +123.0815 0.10699 +130.0423 0.505492 +131.0502 0.771343 +133.0658 1.413104 +134.037 0.108277 +135.0451 0.216986 +136.0527 0.128835 +137.0606 0.318962 +143.0501 1.2166 +144.058 0.211596 +145.0294 0.212281 +145.0659 0.776287 +147.0451 0.451875 +147.0815 0.531952 +148.053 0.145822 +149.0608 0.577203 +151.0766 0.125933 +156.058 0.214016 +157.0292 0.101995 +157.0658 0.938222 +158.0373 0.455361 +159.0452 0.438625 +159.0815 0.215048 +160.0531 0.132172 +161.0608 0.572775 +167.0503 0.116505 +167.0863 0.145651 +169.0659 0.582771 +171.0452 0.679906 +171.0815 0.415873 +172.0529 0.375468 +173.0607 0.287675 +174.0321 0.147027 +174.0685 0.103231 +175.04 1.05405 +175.0762 0.219073 +180.058 0.14208 +181.0659 0.142282 +183.0813 0.220656 +185.0607 0.739747 +186.0688 0.179022 +187.0763 0.142663 +188.0479 0.135835 +189.0557 0.340965 +193.0657 0.60867 +194.0735 0.285404 +195.045 0.10785 +195.0814 0.468187 +197.0607 0.841752 +197.0969 0.122678 +203.0712 0.1134 +206.0737 0.368807 +207.0815 0.60126 +208.0894 0.18281 +209.0604 0.117744 +209.0971 0.312802 +211.0765 0.211196 +219.0812 0.238069 +220.0891 0.194476 +221.0612 0.159554 +221.0972 0.374335 +222.0685 0.167545 +223.0762 0.330346 +224.0844 0.124531 +225.0918 0.153104 +230.0733 0.143503 +231.0814 0.31584 +232.0891 0.332867 +233.0972 0.458307 +234.0679 0.136799 +235.0764 0.209427 +235.1129 0.202001 +237.0921 0.179422 +245.0971 0.366886 +246.105 0.122337 +247.0763 0.344099 +247.1127 0.401104 +248.084 0.236518 +249.0919 0.764786 +249.1279 0.139953 +250.0995 0.121641 +258.0685 0.132106 +259.0762 0.39237 +260.084 1.274407 +261.0918 0.534503 +262.1001 0.154183 +263.1077 0.850791 +265.1231 0.164043 +273.0917 0.238895 +274.0997 0.253694 +275.0713 0.347103 +275.1074 0.381636 +276.0789 0.729573 +276.1145 0.113419 +277.0869 2.388317 +277.1221 0.229558 +289.087 0.285242 +290.0952 0.129776 +291.1026 1.287345 +292.1107 0.118688 +293.1181 0.179422 +295.1336 0.123782 + +# SampleName = Ceftazidime +# InChI = InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 +# InChIKey = ORFOPKXBNMVMKC-RDTXWAMCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0150440000652452 +# MSLevel = MS2 +# IonizedPrecursorMass = 547.1064 +# NumPeaks = 179 +# MolecularFingerPrint = 000000010010000000000001000000000001000000101010110010000000000011000011011111111010100110110111111111001100010100001011111101100010100111110111110111111111111111111000000000000000000000000000 +53.0387 1.677593 +55.0292 0.681539 +56.0132 0.87894 +59.0492 42.285647 +59.9903 6.203856 +60.9981 0.679356 +62.006 0.427147 +65.0387 1.938362 +66.034 0.894624 +67.0417 0.550953 +68.0244 2.725812 +68.037 0.927831 +68.0495 12.000961 +68.9793 0.618027 +69.0336 0.927687 +69.0448 0.801554 +70.9951 0.805403 +71.9903 5.708372 +72.998 3.623998 +74.0059 1.00424 +78.0338 3.4218 +80.0495 58.73514 +81.0336 0.934725 +81.0448 1.042618 +81.0574 0.941791 +82.0288 0.739564 +82.9823 0.579794 +82.9951 0.500368 +83.9903 2.132661 +84.0029 2.025601 +84.0445 0.784893 +85.0107 45.734448 +85.9696 0.740972 +86.0058 0.839615 +87.0012 0.731263 +87.0441 5.238941 +90.0009 2.670056 +90.0338 0.511399 +93.0447 3.318906 +94.0399 0.414996 +94.0527 0.751514 +95.0604 7.931632 +95.9902 0.786531 +96.0445 7.820436 +97.0107 50.139232 +97.9933 1.650964 +98.006 2.904053 +98.0186 0.873482 +98.9774 0.935587 +99.0012 7.895639 +99.0264 0.918553 +99.9853 1.921041 +100.0091 1.2258 +100.0213 0.479599 +100.9931 3.437254 +105.0448 7.574949 +106.0288 7.918821 +106.0526 10.269881 +107.0366 3.069339 +107.0604 19.036015 +108.0683 27.078039 +109.0761 1.673083 +110.006 3.493068 +110.035 2.426206 +111.0011 0.512088 +111.0139 3.750706 +112.0216 100 +113.0166 0.693202 +113.0293 3.251458 +114.0121 5.078624 +114.0371 3.518547 +114.9961 2.276604 +116.0278 3.110273 +117.0119 0.904219 +119.0603 0.882157 +121.0397 2.841662 +122.006 9.834835 +123.0139 0.698803 +123.0554 1.827109 +124.0092 1.004442 +124.0216 15.928299 +125.0043 75.575183 +126.0121 98.859802 +127.0201 3.693255 +127.0325 0.469373 +128.0278 0.846193 +130.0321 0.813102 +132.0226 3.153734 +133.0395 0.519844 +134.0474 2.571126 +134.0714 0.641668 +136.0217 0.764986 +137.017 3.335911 +138.0009 0.866157 +138.012 0.817324 +138.0298 1.072061 +139.0201 7.35767 +139.0324 42.31081 +140.0164 66.715146 +140.0402 3.815166 +141.048 23.486559 +142.0071 98.54118 +142.9731 0.570199 +144.0228 23.524677 +145.0068 1.024865 +149.0165 0.776304 +150.0246 0.797992 +151.0325 2.24357 +151.0502 3.063134 +152.0153 9.811423 +153.023 15.657907 +154.007 8.004423 +154.0309 2.193042 +156.0115 0.956384 +157.0633 0.705295 +158.0271 2.11916 +161.0168 0.460698 +163.0323 4.38008 +164.0273 0.674559 +165.0117 1.651654 +165.0226 0.516224 +166.0193 0.527916 +166.0306 1.045548 +167.0274 30.19535 +169.0177 0.950036 +170.0017 0.833123 +172.0743 0.640778 +173.0821 0.630753 +174.0242 0.98488 +175.0327 2.228431 +176.0279 5.578648 +178.0436 3.143106 +179.0023 0.63713 +180.0099 0.558652 +181.0064 0.572699 +181.0179 8.231554 +182.0019 35.770608 +182.0257 7.78654 +185.0821 0.742207 +188.0274 0.85415 +189.0358 5.214438 +190.0198 4.06005 +191.0273 8.617308 +191.036 0.636785 +192.0225 0.98689 +192.0339 0.43542 +193.0181 1.005648 +195.0041 0.507521 +197.0126 17.820155 +199.0615 0.6689 +202.0433 2.177271 +203.029 0.572038 +203.0383 4.670092 +204.0463 2.342241 +205.0305 2.183907 +205.0544 5.121799 +206.0385 0.521969 +207.0051 4.125946 +211.0171 0.527743 +215.0387 2.976728 +216.0227 0.830279 +216.0464 2.15363 +217.0542 9.52506 +218.0492 0.729884 +219.9996 0.674071 +230.0495 1.445951 +231.0332 0.692598 +231.0571 2.024883 +231.9996 4.504576 +232.0415 2.177042 +232.0648 4.341128 +233.0494 0.926825 +234.9993 2.426522 +243.034 0.697281 +243.0582 0.64253 +244.0653 3.151925 +245.0491 7.472629 +249.0265 7.016785 +260.0603 0.682257 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.1118 +# NumPeaks = 86 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +50.0151 12.345714 +51.023 25.399813 +52.0182 1.098725 +53.0386 51.069841 +53.9975 0.252728 +54.0338 1.734586 +55.0179 1.600525 +55.0543 1.633605 +56.0495 0.517266 +57.9871 0.562371 +58.995 16.433668 +59.9665 1.119009 +59.9902 0.127072 +62.0059 1.590559 +63.0229 1.247641 +65.0022 0.56025 +65.0386 3.047554 +66.0338 0.456996 +67.0416 0.214972 +67.0542 0.651972 +67.9893 0.130269 +68.0131 1.157006 +68.0494 0.239058 +68.997 0.174291 +69.0447 1.212402 +70.0651 20.72542 +70.9949 0.184959 +71.0491 0.503057 +72.0027 0.140725 +72.0807 0.195321 +73.0106 0.259555 +74.0059 0.152909 +75.0229 0.243374 +75.0263 0.591687 +77.0385 46.343815 +78.0464 2.366235 +79.029 0.220745 +79.0541 0.462875 +80.0495 2.102547 +81.0335 2.660052 +81.0447 3.706741 +81.0573 0.79414 +82.0649 0.174973 +85.0106 3.66374 +86.0059 0.297893 +87.0263 29.901023 +89.0386 16.283874 +90.0339 0.784376 +90.0465 0.24706 +91.0543 3.544704 +93.0448 0.535274 +94.0413 1.2948 +94.0652 0.549301 +95.0492 100 +100.0214 0.427509 +102.0464 0.806918 +103.0542 10.740725 +104.0495 2.144607 +105.0448 58.120671 +106.0397 0.194708 +107.0477 0.229919 +109.0648 0.532943 +112.0215 0.647926 +113.0295 0.253549 +114.0373 16.297682 +115.0415 0.290929 +115.0543 1.323704 +116.0495 10.112978 +117.0573 1.124684 +118.0651 0.498112 +119.0603 0.609571 +128.0494 1.898706 +129.0448 0.229741 +129.0574 0.181125 +130.0652 2.102844 +133.0761 0.219763 +140.0495 0.538438 +142.0526 0.724902 +142.0651 0.15172 +143.0607 0.243899 +144.0445 2.599516 +146.0602 0.266758 +155.0602 0.578052 +156.0683 0.218981 +168.0685 0.270407 +169.0757 0.190653 + +# SampleName = Triclabendazole +# InChI = InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) +# InChIKey = NQPDXQQQCQDHHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.040948000048501854 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.9428 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010001100001001100010101110000110000001110011100000010010000111100101110001100111111000000000000000000000000000 +57.9755 0.423381 +160.9566 0.165038 +165.9939 3.870542 +179.0017 1.058498 +196.9581 100 +211.9818 38.986188 +274.9784 0.94411 +305.9425 0.948255 +309.947 0.245023 +310.9551 2.029457 +341.9195 62.7785 +356.9429 14.072259 + +# SampleName = Microcystin-RR +# InChI = InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35+,36+,37-,39+/m0/s1 +# InChIKey = JIGDOBKZMULDHS-MANBMOCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009159999990515644 +# MSLevel = MS2 +# IonizedPrecursorMass = 1038.5731 +# NumPeaks = 150 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001110011000111111111011111111111111111111000000000000000000000000000 +72.0808 1.967914 +74.0601 0.441058 +74.0965 0.370025 +77.0386 4.257827 +79.0543 13.380611 +80.0495 3.14873 +81.0336 1.226474 +81.07 0.562896 +82.0288 3.580249 +82.0652 7.597764 +83.0605 0.352987 +84.0445 14.096726 +85.0286 1.856388 +85.0761 2.257863 +86.0601 3.011451 +86.0715 0.329721 +87.0792 0.490936 +91.0543 37.100905 +92.0622 0.3342 +93.07 10.862704 +94.0653 3.492452 +95.0492 31.207888 +95.0605 6.942817 +96.0445 2.768256 +96.0808 1.697507 +97.0761 9.242665 +98.0601 8.441327 +99.019 2.318567 +99.0918 9.173571 +100.0759 0.971303 +102.0466 2.351871 +102.0552 0.975764 +103.0543 100 +104.0578 1.099986 +105.0448 5.549209 +105.07 43.406756 +106.0527 0.380388 +106.0733 0.29206 +107.0856 27.389901 +108.0682 0.45065 +108.0808 1.501976 +109.0649 4.222482 +109.0761 0.499326 +110.0238 0.258637 +110.0601 2.741867 +110.0715 0.40827 +110.0966 1.063097 +111.0553 0.299215 +111.0918 1.173267 +112.0394 1.280555 +112.0871 17.035102 +113.0234 2.987636 +113.071 3.759822 +114.0551 1.361986 +114.1027 1.639856 +115.0504 0.81424 +115.0543 13.444764 +115.0867 7.10048 +116.062 0.466709 +116.0707 1.753561 +117.07 12.697182 +118.0651 0.481705 +119.0604 1.287058 +119.0856 3.299959 +120.0568 1.853797 +120.0809 2.650382 +121.0648 0.393463 +121.0761 3.702841 +122.0601 1.417148 +122.0716 0.597915 +122.0965 1.294161 +123.0554 1.070732 +123.0917 2.580653 +124.0395 0.290705 +124.0756 0.505211 +124.0869 0.602633 +124.1124 0.339227 +125.0713 2.041778 +125.1075 0.305134 +126.0663 0.272226 +127.0867 46.648465 +128.0344 1.069188 +128.062 1.76492 +128.0708 0.312461 +128.0901 0.261279 +129.0699 1.150087 +130.0501 1.695242 +130.0652 0.37694 +130.0779 0.289195 +130.0977 1.470475 +131.0855 2.320558 +132.0808 0.449843 +133.1016 0.484691 +135.0805 16.591744 +135.1169 3.382488 +136.0758 1.361111 +136.1123 0.289538 +137.0714 0.353313 +137.1078 0.416746 +138.0552 1.25837 +138.0662 1.096778 +138.0915 0.604366 +138.1028 0.543216 +139.0867 2.372752 +140.0708 0.458233 +140.0819 1.865687 +141.0658 5.461087 +141.1025 0.291322 +143.0859 0.498451 +144.0809 0.363128 +145.1013 0.960305 +146.0962 0.334045 +147.0807 0.295063 +149.0712 3.15326 +150.103 1.274893 +151.0866 2.126486 +152.0709 1.205301 +152.082 0.430918 +153.1024 1.052202 +155.0816 1.18164 +157.1085 1.369312 +158.0919 0.484879 +160.1119 0.258688 +162.1029 0.428962 +163.0865 1.797966 +163.1117 0.542049 +164.0707 1.634212 +164.0822 0.314931 +165.0703 0.398284 +165.1026 1.032059 +166.0976 0.527551 +167.0814 8.114746 +168.0656 1.407368 +169.0973 0.26061 +170.0966 1.329609 +172.1123 1.6082 +177.1026 0.258191 +178.0979 1.077184 +180.1132 0.720953 +181.0975 0.394458 +182.1038 0.57923 +182.1287 0.404306 +194.0921 0.386994 +195.0765 2.512725 +196.0603 0.471719 +199.1084 0.273615 +201.098 0.601467 +209.0925 0.457187 +213.087 1.223608 +239.0666 0.320696 + +# SampleName = Microcystin-RR +# InChI = InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35+,36+,37-,39+/m0/s1 +# InChIKey = JIGDOBKZMULDHS-MANBMOCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009159999990515644 +# MSLevel = MS2 +# IonizedPrecursorMass = 1038.5731 +# NumPeaks = 202 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001110011000111111111011111111111111111111000000000000000000000000000 +72.0808 1.326347 +74.06 0.550367 +77.0385 2.85764 +79.0543 9.438751 +80.0496 1.804909 +81.0337 0.400261 +81.0699 0.370419 +82.0289 2.524263 +82.0653 6.58736 +84.0445 19.136187 +85.0285 1.156011 +85.0762 2.561343 +86.0601 1.908361 +86.0713 0.461618 +87.0792 1.290274 +88.0758 1.235034 +91.0543 29.45775 +93.07 12.430672 +94.0652 1.900439 +95.0492 18.621494 +95.0604 6.553928 +95.0856 1.253517 +96.0446 2.030523 +96.0808 1.406072 +97.0761 10.923751 +98.0601 9.313131 +99.019 1.943446 +99.0918 10.172465 +100.0871 0.368367 +101.0709 0.4506 +102.0465 1.461939 +102.055 2.076132 +103.0543 76.442188 +104.0577 0.642895 +105.0449 2.98685 +105.07 51.957037 +106.0653 0.319434 +106.0733 0.287122 +107.0857 53.299474 +108.081 1.328911 +108.0889 0.412134 +109.0649 3.480533 +109.0761 0.396215 +110.0602 3.077327 +110.0966 1.187031 +111.092 1.37832 +112.0394 3.222474 +112.087 36.831159 +113.0234 0.666754 +113.0711 5.918669 +114.0551 1.468227 +114.0664 0.342571 +114.1027 5.896367 +115.0543 12.550783 +115.0867 20.523776 +116.0621 1.229734 +116.0707 3.712814 +117.07 20.196611 +119.0603 0.40824 +119.0689 0.341298 +119.0856 2.710973 +120.0572 2.860413 +120.0809 5.340948 +121.0649 0.387078 +121.0761 2.521907 +121.1013 0.577056 +122.0601 1.206483 +122.0714 0.507018 +122.0965 1.389774 +123.0554 0.545903 +123.0918 3.293386 +124.0759 1.50202 +124.0872 1.165851 +124.1122 1.6231 +125.0711 3.685555 +125.1073 0.645023 +126.0553 0.308455 +126.0663 0.429344 +127.0867 100 +128.0342 0.460763 +128.0622 0.687669 +128.0707 1.571944 +128.0899 0.422961 +129.0702 1.222554 +130.0501 3.591488 +130.0651 1.013086 +130.0781 0.297342 +130.0976 3.459599 +131.0857 3.387643 +132.0807 0.438272 +133.1013 1.602205 +135.0805 67.511273 +135.1169 19.655989 +136.0757 1.57903 +136.0839 0.553178 +137.071 0.431624 +137.1074 1.177344 +138.055 5.351681 +138.0662 1.617705 +138.0914 0.436164 +138.1029 0.290959 +139.0867 5.09252 +139.0979 1.623898 +139.1228 0.668521 +140.0707 1.321845 +140.0818 7.705342 +141.0658 11.085804 +141.1023 0.578025 +143.0859 1.056606 +144.0811 0.346465 +145.1015 2.471397 +146.0967 0.37758 +147.0805 0.537753 +149.0711 5.637891 +150.1029 2.103429 +151.0868 2.44391 +152.071 2.044941 +152.0821 0.556977 +152.1185 0.469121 +153.1025 3.159541 +155.0815 10.980776 +155.1182 1.34616 +156.1247 0.385825 +157.1085 6.580104 +158.0924 4.741762 +159.1168 0.667647 +161.0962 0.670211 +162.1029 2.066064 +163.0868 2.054914 +163.1118 5.98126 +164.0709 2.280603 +164.0819 1.519478 +164.1184 0.423854 +165.1022 2.532279 +166.086 0.325114 +166.0976 1.275096 +167.0815 17.695409 +168.0656 3.170407 +169.0973 1.874149 +170.0967 0.529319 +171.1125 0.531979 +172.1125 3.318232 +173.0964 0.402522 +174.1352 1.538189 +175.1193 4.155721 +177.1023 1.116804 +178.0975 2.236438 +179.0814 0.419143 +180.1132 1.717072 +181.0977 1.690744 +182.1038 2.164919 +182.1289 0.562049 +183.088 4.129659 +190.0982 0.726078 +191.082 1.309213 +192.1131 0.406929 +193.0973 1.861023 +194.0926 0.422506 +194.129 0.375548 +195.0764 8.802751 +195.1165 0.501338 +196.0605 2.276576 +196.1082 1.527019 +197.1395 4.296518 +199.1071 0.426514 +200.1141 4.237669 +201.0983 3.225723 +205.0974 0.306422 +205.1082 0.34561 +206.0926 0.6833 +207.1245 0.432193 +208.1082 2.427574 +209.0923 2.713044 +210.1241 0.48901 +211.0713 2.200536 +211.1189 3.418986 +212.1033 0.799098 +213.0871 14.434468 +214.167 0.443572 +217.1339 0.357388 +218.1544 0.472218 +220.108 0.314324 +221.0921 1.055333 +222.1239 0.553748 +223.1186 1.989549 +224.1031 1.093135 +225.1345 1.174133 +226.1188 3.702708 +226.1589 1.119197 +227.1029 1.108617 +234.1242 0.672776 +235.1194 0.432174 +239.0665 4.089369 +241.1296 0.536234 +251.1503 0.470014 +252.0975 0.395873 +252.1345 0.526926 +263.1869 0.447694 +269.1246 1.451416 +272.1358 0.507018 +278.15 0.342362 +280.2135 0.321809 + +# SampleName = NOA407475 +# InChI = InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3 +# InChIKey = JDTUGRDKAOPKRI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014348000036079611 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0415 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000000001000000010000000001011011010111101001001110100100111110100101011110000010000110011000101000101101011110111111000000000000000000000000000 +57.0447 3.215737 +98.0713 0.476812 +114.0662 1.067081 +125.0167 0.207988 +131.9669 31.593344 +132.9743 0.261401 +146.9777 0.143569 +160.9934 100 +173.9888 19.713914 +175.009 0.389539 +181.054 0.215476 +211.0648 0.228386 +217.031 15.402193 +247.0415 74.512179 + +# SampleName = NOA407475 +# InChI = InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3 +# InChIKey = JDTUGRDKAOPKRI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014348000036079611 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0415 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000000001000000010000000001011011010111101001001110100100111110100101011110000010000110011000101000101101011110111111000000000000000000000000000 +54.0339 9.281103 +55.0291 1.125295 +57.0448 39.293777 +57.9872 1.633582 +58.995 7.642628 +59.9665 26.126353 +60.984 0.542438 +61.9792 39.091493 +68.9793 9.888431 +69.9747 2.773204 +69.9871 3.488679 +70.995 100 +71.9902 3.078245 +72.0028 1.967351 +75.9948 0.36764 +78.9404 69.215159 +87.9949 11.572624 +95.9904 0.990973 +98.006 13.082802 +119.9671 2.096537 +131.9671 9.295492 +132.975 2.44592 + +# SampleName = Microcystin-LF +# InChI = InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+ +# InChIKey = FEVBMCJUKWWWBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00528800001120544 +# MSLevel = MS2 +# IonizedPrecursorMass = 984.5088 +# NumPeaks = 186 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111011110011000110111111111111010111111111111000000000000000000000000000 +70.0298 0.226301 +71.0139 0.205693 +71.025 0.54501 +71.0503 0.203761 +72.0091 0.436845 +72.0455 2.885539 +73.0295 2.629084 +74.0247 5.224973 +80.0506 0.558346 +81.0459 0.194138 +82.0173 0.209742 +82.0298 3.104375 +82.0662 1.505473 +83.0252 0.113955 +84.0455 6.728517 +84.082 0.398987 +85.0295 0.218726 +85.0408 0.553987 +86.0247 0.48821 +86.0612 0.467241 +87.0564 3.207559 +88.0404 1.010726 +91.0553 0.401008 +94.0298 0.347394 +94.0662 0.3453 +95.0251 0.744592 +95.0376 0.298603 +96.0328 0.200163 +96.0455 1.165105 +96.0819 0.553301 +97.0044 0.238106 +97.0408 1.154694 +97.0658 0.113136 +98.0121 0.424383 +98.0248 1.597848 +98.0611 1.844633 +99.0564 13.364171 +100.004 0.911126 +100.0404 2.941343 +100.0768 0.20351 +101.072 0.950534 +102.056 0.626399 +106.0662 0.109502 +107.0615 0.178143 +108.0327 0.460073 +108.0455 0.786106 +109.0171 0.470842 +109.0408 1.152682 +109.0772 0.824377 +110.0247 61.798113 +111.0199 1.078113 +111.0281 1.732431 +111.0322 0.129041 +111.0563 0.711971 +112.0404 9.151973 +112.0768 1.860988 +113.0357 3.169695 +113.0438 0.301878 +113.072 0.193391 +114.0925 0.344388 +116.0506 0.757512 +118.0663 0.890557 +119.05 0.362478 +120.0819 0.200723 +121.0532 0.423541 +122.0248 0.417567 +122.0486 1.683634 +122.061 0.947498 +122.0975 0.624131 +123.0327 1.604069 +123.0564 4.853238 +124.0403 12.882839 +125.0244 0.225452 +125.0356 1.588733 +125.0597 0.351889 +125.072 2.011336 +126.056 0.675576 +126.0925 0.104433 +127.0514 10.102539 +127.0877 1.700656 +128.0353 100 +129.0386 2.934821 +129.1033 19.716745 +130.0509 1.127443 +130.0872 2.446231 +130.1067 0.510275 +131.0865 4.63954 +132.0899 0.250017 +135.0565 0.804751 +136.0404 0.746347 +136.064 0.200275 +136.0767 0.680238 +136.1131 1.215533 +137.0482 0.278764 +137.0591 0.112215 +137.0719 0.942831 +138.0435 1.538246 +138.056 1.538172 +138.0925 0.275581 +139.0876 13.088142 +140.0717 1.272004 +140.108 0.407712 +141.067 0.83298 +141.1034 0.197699 +142.0508 0.809666 +145.0616 0.462729 +146.061 3.4647 +147.0644 0.301994 +148.0767 0.325985 +149.072 0.787139 +150.0559 3.21573 +150.0924 0.413784 +151.0511 0.222641 +151.0875 0.583128 +151.1239 0.112268 +152.0717 0.237822 +152.0829 0.992343 +153.0668 13.372671 +153.1032 1.749707 +154.0696 0.498559 +154.0748 0.190995 +154.0872 0.186795 +154.0985 0.466788 +155.0825 7.125371 +155.1188 1.547209 +156.0859 0.266185 +157.0979 0.294556 +157.1345 0.532888 +158.0978 0.424346 +159.0818 0.429718 +162.0924 0.109749 +163.0876 0.497408 +164.0596 0.356612 +164.0716 0.400533 +164.0827 0.238422 +165.0669 1.420625 +165.1031 19.626293 +166.0506 0.104889 +166.0873 0.751143 +166.0985 0.8051 +166.1065 1.204674 +167.0824 3.624608 +167.1188 0.708838 +169.0981 0.296384 +169.1344 0.584238 +170.0931 3.308353 +171.0773 0.280085 +171.1135 0.71117 +171.1183 0.484634 +173.072 0.240838 +175.0874 0.101013 +177.0668 0.173026 +177.1032 0.340223 +179.1188 0.588727 +180.0779 0.532904 +180.103 0.521765 +180.1141 7.705874 +181.0618 1.023164 +181.0984 1.051249 +181.1177 0.406041 +181.1345 0.188159 +182.1296 13.969098 +183.1136 2.411256 +183.1328 0.683449 +184.0615 0.483436 +184.1092 0.176864 +185.129 0.154643 +186.0922 0.292051 +189.0667 0.718171 +193.0979 0.102309 +194.1298 0.32449 +195.1135 0.522749 +196.1453 0.311501 +197.0607 0.200619 +197.1299 0.330251 +198.1246 2.014979 +200.1404 7.148547 +201.1033 0.394684 +201.1244 0.189759 +201.144 0.425473 +205.0981 0.195934 +208.1088 0.877053 +211.0723 0.483365 +212.1407 0.530974 +213.1032 0.270574 +214.0874 0.293112 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +134.0964 0.156947 +148.112 4.073836 +160.1121 1.365812 +165.1148 1.913851 +178.1225 0.301738 +188.107 1.071677 +192.1383 15.438077 +194.1175 0.85102 +206.1177 19.349775 +220.1332 100 +234.1122 0.503477 +238.1438 1.55229 +248.1282 20.542733 +266.1387 87.34004 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042931999985285074 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2177 +# NumPeaks = 208 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +53.0387 1.562389 +55.018 4.292823 +55.0544 1.777045 +61.0285 5.716931 +65.0386 5.880503 +67.0543 27.623996 +69.0336 6.818053 +69.0699 5.883874 +71.0492 3.361041 +73.0449 1.492101 +77.0386 3.713955 +78.0464 1.143627 +79.0543 43.314177 +81.0335 5.19433 +81.0699 26.489367 +83.0492 21.974685 +91.0543 90.828534 +93.0699 44.079945 +95.0492 33.399814 +95.0856 27.174877 +97.0649 37.912752 +99.0442 1.750944 +99.0605 4.552215 +101.0234 1.081218 +101.0398 20.756042 +103.0544 11.445188 +105.07 100 +107.0492 15.786443 +107.0856 17.712678 +108.0569 1.502416 +109.045 5.044202 +109.0649 18.162421 +109.101 1.289746 +111.0442 1.342955 +111.0606 1.335349 +111.0804 1.659796 +115.0543 22.575971 +116.0622 7.081314 +117.0699 34.541009 +118.0776 1.323803 +119.0492 4.603242 +119.0856 55.857102 +121.0649 60.057402 +121.1011 4.733934 +123.0605 9.412504 +123.0805 36.037996 +125.0398 1.260378 +128.0622 52.348347 +129.07 40.384004 +130.0778 11.547995 +131.0491 3.436055 +131.0856 50.57067 +132.057 1.911234 +133.0648 13.415822 +133.1013 21.18393 +135.0605 0.885812 +135.0805 17.091541 +137.0596 0.850334 +137.0762 1.499613 +137.0961 1.352755 +139.0547 0.757719 +141.0698 31.86677 +142.0779 38.538738 +143.0857 65.258645 +144.0572 4.327474 +144.0935 4.765188 +145.065 16.897957 +145.1013 31.258682 +146.0728 7.085603 +147.0805 25.047548 +147.117 1.500674 +148.0683 0.915396 +148.0883 4.045772 +149.0962 3.952981 +152.0618 5.335353 +153.07 19.411069 +154.0777 14.618576 +155.0606 3.603385 +155.0856 45.808322 +156.0936 12.634105 +157.0649 6.127868 +157.1013 28.586274 +158.0725 6.899384 +158.1091 1.535532 +159.0806 22.557715 +159.1169 5.693355 +160.0684 1.193312 +160.0883 3.35126 +161.0962 16.620397 +162.1045 0.873912 +163.0752 3.110495 +163.0917 3.38396 +163.1115 7.682224 +165.0701 33.570035 +166.0783 24.687981 +167.0856 35.049968 +168.0934 14.707719 +169.0647 3.792573 +169.1012 39.542948 +170.0725 3.500777 +170.1092 3.248569 +171.0805 13.026927 +171.1167 9.722819 +172.0881 3.254761 +173.0962 13.627741 +173.1326 1.497711 +174.1039 1.729206 +175.1115 3.983279 +178.0778 8.363189 +179.0856 24.879817 +180.0935 14.938189 +181.0647 4.138886 +181.1015 51.900494 +182.0725 3.965763 +182.1091 17.936266 +183.0805 7.462977 +183.117 21.661278 +184.0883 4.674489 +184.1246 1.772244 +185.0962 9.274195 +185.1322 5.575981 +186.1037 1.340182 +187.0754 1.373376 +187.1117 5.783472 +189.0696 1.0824 +189.0905 1.887631 +190.0779 3.336702 +191.0855 18.080933 +192.0933 15.434579 +193.101 22.944294 +194.0727 1.186478 +194.1089 7.331026 +195.0804 4.811328 +195.1167 23.949515 +196.0884 5.562003 +196.1246 6.985361 +197.096 7.930027 +197.1324 19.140126 +198.1037 1.716172 +199.1114 9.012731 +199.148 1.126757 +200.1192 0.914813 +201.0902 1.119193 +201.1273 1.331471 +202.0775 3.582477 +203.0853 5.427463 +204.0934 4.608974 +205.1012 12.955624 +206.109 17.559221 +207.0803 1.474307 +207.117 13.370255 +208.0883 3.46895 +208.1245 3.402441 +209.0961 14.180266 +209.1324 10.31387 +210.1042 3.06846 +210.1406 0.958728 +211.1115 12.071802 +211.1484 1.439552 +212.1189 1.059007 +213.1277 4.525044 +215.0855 4.123037 +216.0935 3.306354 +217.101 11.589647 +218.1086 5.560049 +219.1168 5.113874 +220.0884 0.904534 +220.1244 1.903844 +221.096 1.730018 +221.1326 8.031516 +222.1041 3.272406 +222.1405 1.191543 +223.1117 7.395502 +223.1483 4.388296 +224.1199 5.486205 +224.1556 1.453166 +225.1275 7.679584 +226.1349 5.600516 +227.1432 3.010487 +229.1016 1.034058 +229.1222 0.963368 +230.1091 1.151222 +231.1169 6.828506 +232.1245 3.540091 +233.096 1.206103 +233.1324 3.374689 +235.1117 4.250784 +235.1481 1.486836 +236.1199 1.664992 +237.1278 3.355207 +239.1432 5.287877 +240.1511 1.19544 +241.1582 5.452309 +243.1379 8.257231 +245.1321 0.807734 +247.1481 2.916261 +249.1271 4.510952 +249.1639 1.656934 +250.135 3.183633 +251.1429 9.316899 +253.1581 0.836778 +257.1536 1.072408 +258.1615 1.111662 +259.1117 1.106843 +263.1439 0.765684 +265.1594 1.238375 +267.1751 1.137112 +269.154 7.007019 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +55.0188 0.521593 +57.0346 6.687312 +58.006 1.412207 +66.035 0.961273 +69.0346 0.270322 +71.0139 2.885224 +72.0217 0.123259 +72.9931 0.24024 +73.0298 0.147271 +85.0295 73.878781 +87.0451 1.375159 +88.0404 5.27933 +89.0245 24.886212 +101.0609 0.205023 +105.0709 0.521317 +106.0662 0.141096 +110.0248 0.553493 +116.0507 0.582472 +120.0819 30.06232 +121.066 40.93584 +129.0585 0.580136 +130.0663 100 +132.0819 6.7271 +142.0661 0.77268 +143.0741 1.759935 +144.0819 46.180511 +145.0532 0.611814 +146.0612 12.03349 +146.0976 36.618176 +148.0771 1.793932 +148.1133 16.42598 +156.082 0.467485 +158.0612 9.968056 +159.0694 0.131793 +160.0767 0.528385 +170.0976 0.693422 +172.077 0.73096 +174.0924 25.35041 +175.0642 0.16386 +176.0717 3.971347 +177.0793 0.774399 +192.1031 38.918263 +204.1029 0.494927 +205.111 0.152987 + +# SampleName = CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid +# InChI = InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1 +# InChIKey = ZRIKZVLHMGYCIR-NSHDSACASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1241 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111100101000011001000001101101111001010111001111111111111000000000000000000000000000 +55.0189 1.840171 +57.0346 8.640726 +58.0061 0.452171 +69.0348 0.157759 +71.014 0.478086 +72.9933 0.206416 +85.0295 16.782411 +87.0454 0.108046 +88.0405 1.266992 +89.0245 7.506259 +106.0425 0.200237 +115.0427 0.122165 +116.0506 1.182655 +120.0819 14.207503 +121.0659 14.257151 +129.0585 2.451324 +130.0662 100 +131.0376 1.472497 +132.0819 0.728805 +142.0662 0.222882 +143.074 3.599526 +144.0819 30.81263 +145.0535 1.5206 +146.0612 12.545492 +146.0976 3.188813 +148.077 0.466579 +148.1128 0.177267 +156.082 0.165893 +158.0612 10.978367 +161.0489 0.145009 +172.0762 0.147655 +174.0924 1.369356 +175.0638 0.543858 +192.1027 0.146992 + +# SampleName = Microcystin-YR +# InChI = InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1 +# InChIKey = OWHASZQTEFAUJC-NOEZPATISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043636000100377714 +# MSLevel = MS2 +# IonizedPrecursorMass = 1043.5208 +# NumPeaks = 153 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011110011111111011110011000111111111111111111111111111111000000000000000000000000000 +72.0091 0.988283 +72.0455 11.495191 +73.0296 3.068353 +73.0407 41.106736 +74.0247 11.218077 +80.0506 4.75806 +81.022 0.625802 +81.0459 1.923385 +82.0174 2.189719 +82.0299 16.287962 +83.0251 17.728534 +83.0615 2.514633 +84.0455 18.065188 +85.0296 0.453816 +85.0408 5.930225 +85.066 0.555735 +86.0247 0.841752 +87.0564 19.973077 +88.0405 1.686694 +91.0553 0.704536 +93.0346 15.890242 +94.0299 2.61127 +95.0251 4.8068 +95.0376 1.639892 +95.0503 0.353403 +95.0614 0.368429 +96.033 2.368063 +96.0455 4.162782 +97.0408 9.177765 +98.0122 3.21187 +98.0249 3.430874 +98.0612 2.405709 +99.02 14.994037 +99.0564 31.406205 +100.0404 0.859205 +101.0357 0.763997 +101.0721 3.159003 +102.0561 2.000299 +106.0664 0.772273 +107.0377 0.466847 +107.0503 6.21951 +107.0615 1.35004 +108.0212 1.851343 +108.033 4.739121 +108.0455 3.730176 +108.082 0.5492 +109.0408 82.001669 +110.0248 57.628454 +110.0485 3.226956 +111.02 9.351648 +111.0326 0.565225 +111.0564 4.059219 +112.0404 14.585028 +112.0768 0.86623 +113.0357 25.615094 +113.0721 6.477 +117.0346 4.361593 +118.0661 0.462855 +119.0502 100 +120.0329 0.413823 +120.0455 6.415347 +121.0296 0.486902 +121.0407 0.745644 +121.0533 0.41531 +122.0248 1.538403 +122.0487 2.108637 +122.0611 1.737253 +122.0974 2.795171 +123.0201 1.791294 +123.0327 4.767041 +123.0442 2.602211 +123.0564 7.667967 +124.0279 1.700567 +124.0404 18.874833 +124.0516 16.55048 +124.0765 1.504299 +125.0357 5.153726 +125.0595 2.252134 +125.0721 5.184229 +126.0673 36.539014 +127.0513 18.768256 +128.0354 54.617429 +130.0987 3.578539 +131.0377 2.553335 +131.0866 0.636113 +132.0456 1.968583 +133.0409 0.526973 +133.0534 8.510777 +134.0612 9.131432 +135.0327 1.886973 +135.0452 0.473773 +135.0564 3.650268 +136.0404 2.388569 +136.0513 0.437439 +136.0639 0.445207 +136.077 2.537134 +137.0481 1.810606 +137.0595 0.812384 +137.0721 1.98496 +138.0434 8.387021 +138.0561 2.15718 +138.0675 1.514278 +139.0512 1.943245 +139.0877 0.856916 +140.0829 3.708477 +141.0667 1.697456 +142.0621 7.612459 +144.0454 11.61834 +144.0777 24.063191 +146.0609 0.473812 +147.0327 0.476747 +147.0451 0.563327 +147.0565 0.565166 +148.0281 0.427636 +148.064 0.51809 +149.0481 0.519558 +149.0719 2.575092 +150.0559 10.227798 +151.0272 0.74535 +151.0509 0.3824 +151.0876 0.667458 +152.0465 2.955242 +152.0826 3.071679 +153.0668 8.588004 +153.1032 1.713265 +154.0985 1.301927 +156.0777 2.464192 +157.0532 1.859482 +160.0403 2.732051 +162.056 21.409091 +163.0876 1.504319 +164.0718 0.487587 +165.0669 0.381636 +166.0986 0.770962 +167.0824 3.054833 +168.0415 1.359706 +168.1141 3.677778 +169.0492 2.019807 +170.0568 2.685464 +170.0935 1.655251 +172.0765 1.439301 +178.087 0.430336 +178.0989 0.361014 +179.0827 0.368782 +180.0781 0.534232 +180.1143 2.357165 +181.0981 4.801204 +186.1246 0.388289 +193.0734 0.773584 +202.0878 0.354048 +205.0978 0.734296 +206.0934 0.775345 +209.1046 2.377866 + +# SampleName = NOA407475 +# InChI = InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3 +# InChIKey = JDTUGRDKAOPKRI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014348000036079611 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.0415 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100100000001000000000010000000001000000010000000001011011010111101001001110100100111110100101011110000010000110011000101000101101011110111111000000000000000000000000000 +57.0447 7.324296 +70.9949 0.468449 +71.0604 0.361024 +98.0713 0.20416 +114.0662 0.964607 +125.0169 0.297912 +131.9669 100 +132.9747 1.091669 +138.0117 0.129023 +146.978 0.23484 +149.9777 0.465686 +160.9935 65.762703 +173.9888 16.084527 +175.0095 0.18378 +217.031 2.404063 +247.0416 3.432144 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999997114384 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.2032 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +73.0294 1.169299 +101.0243 0.797024 +123.0814 0.385739 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042931999985285074 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2177 +# NumPeaks = 191 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +61.0285 1.526413 +69.0337 0.128025 +69.0699 0.186957 +71.0491 0.157954 +79.0544 0.151565 +81.0699 0.57305 +83.0493 0.769211 +85.0648 0.160012 +91.0541 0.142264 +93.07 1.120288 +95.0491 0.424272 +95.0856 0.804139 +97.0648 2.369374 +99.0441 0.676477 +101.0234 5.22491 +101.0398 0.805742 +105.07 1.065774 +107.0493 0.122004 +107.0855 0.63152 +109.0648 0.893992 +111.0804 0.151632 +115.0388 0.136615 +117.07 0.142184 +119.0854 0.961281 +121.0648 4.027178 +121.1011 0.294769 +123.0605 0.224047 +123.0804 2.184305 +125.0596 0.131968 +125.0963 0.112696 +129.0697 0.116947 +131.0856 1.182816 +133.065 0.826089 +133.1013 0.609478 +135.0804 2.282821 +135.1171 0.140696 +137.0596 0.163341 +137.0961 1.004676 +139.0751 0.207028 +141.0697 0.137604 +143.0857 2.191484 +145.065 0.169488 +145.1013 1.933552 +147.0805 2.789089 +147.1168 0.158081 +149.0963 1.054699 +151.0757 0.147684 +153.0909 0.46953 +155.0855 0.775221 +157.1012 1.725918 +159.0802 1.3471 +159.117 0.76267 +161.0961 3.717921 +163.0755 0.786066 +163.1118 3.190119 +165.0909 0.618773 +165.1071 1.024233 +167.0855 0.222552 +169.101 1.036328 +171.0803 1.430665 +171.1168 1.379423 +173.096 2.069102 +175.0752 0.105911 +175.1119 0.954416 +179.1068 0.120859 +181.1022 8.217038 +183.0803 0.192788 +183.1019 0.132519 +183.117 1.639911 +185.0962 2.213399 +185.1324 0.839099 +187.0751 0.147207 +187.1118 1.232316 +189.091 3.404396 +189.1276 0.886258 +191.107 0.494286 +193.1012 0.229162 +195.1168 2.018788 +197.0962 1.221657 +197.1322 2.117382 +199.1115 1.802709 +199.1479 0.393919 +201.091 0.474493 +201.1273 0.89207 +203.1064 1.631068 +205.086 0.125595 +205.1017 0.472903 +205.1223 0.120391 +207.1019 0.207443 +207.1174 1.3281 +209.0961 0.568077 +209.1326 1.399956 +210.1044 0.126162 +211.1115 1.81367 +211.1482 1.701069 +213.1274 4.438491 +215.1067 0.172721 +215.1428 0.493204 +217.1224 1.27737 +219.1168 0.620915 +221.1324 4.81258 +223.1117 1.704646 +223.1482 2.21641 +224.1191 0.145994 +225.1276 1.509337 +225.1635 0.919621 +227.1065 0.166796 +227.1428 1.78809 +229.1224 1.237676 +229.1582 0.199079 +231.1172 0.437679 +232.1244 0.186492 +233.1325 0.462956 +235.1482 0.7114 +237.1272 2.622009 +237.1635 1.309856 +239.143 20.074081 +241.1222 1.764928 +241.1584 3.064247 +243.138 1.318268 +245.1186 0.116532 +245.1329 0.833816 +245.1536 0.23689 +247.1344 0.226538 +247.1481 3.965116 +248.1556 0.125944 +249.1274 1.426113 +249.1638 0.961858 +251.1428 1.088637 +251.1796 0.470368 +253.1227 0.280632 +253.1587 0.673213 +255.1379 2.644016 +255.1742 0.712577 +256.1251 0.125669 +257.1536 5.991779 +258.1605 0.119384 +261.1274 0.19733 +261.1488 0.578136 +261.1637 2.381149 +263.1431 1.527532 +264.1509 0.222047 +265.1586 9.823391 +267.1382 1.4568 +267.1744 5.873187 +269.1534 0.428975 +271.1481 1.0412 +277.1586 0.843922 +279.1383 0.438617 +279.1744 5.343652 +281.1533 0.834406 +283.1691 6.272342 +284.1772 2.03542 +285.148 0.499985 +285.1652 1.077108 +285.1847 2.474761 +287.1804 0.6027 +289.1586 4.720347 +292.1454 0.199056 +294.1623 0.162743 +295.1692 2.605663 +297.1497 0.232626 +297.185 2.452024 +299.1641 1.37786 +299.1803 0.321337 +301.1796 1.190212 +303.1753 0.168228 +305.191 0.419107 +307.1693 13.614645 +309.1655 0.430761 +313.1796 2.61243 +315.1757 0.569169 +315.1961 0.726463 +317.1912 0.206137 +319.1706 0.132753 +325.1799 22.41062 +327.1755 1.824289 +333.1857 0.47152 +341.1749 1.444011 +342.1824 0.553273 +343.1905 21.566663 +345.1868 2.053043 +349.1799 0.507405 +357.2066 0.450219 +361.2011 1.76997 +363.1973 1.265881 +367.1909 3.164808 +385.2013 6.050835 +403.212 2.348575 +405.2079 0.945407 +423.2181 100 + +# SampleName = Microcystin-YR +# InChI = InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1 +# InChIKey = OWHASZQTEFAUJC-NOEZPATISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043636000100377714 +# MSLevel = MS2 +# IonizedPrecursorMass = 1043.5208 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011110011111111011110011000111111111111111111111111111111000000000000000000000000000 +73.0296 0.359153 +73.0408 0.105654 +74.0248 0.33188 +82.0298 0.469281 +84.0455 0.727983 +86.0248 0.13774 +87.0564 0.444092 +93.0346 0.148701 +94.0298 0.103318 +98.0249 0.299131 +98.0613 0.283842 +99.0201 0.397282 +99.0563 1.015248 +100.0041 0.147869 +100.0404 0.607083 +109.0408 9.912746 +110.0247 3.046054 +111.0563 0.104318 +112.0405 1.355947 +113.0357 1.326813 +119.0502 0.682662 +123.0565 0.589903 +124.0403 3.790492 +125.0355 0.427239 +125.0721 0.102658 +127.0514 1.65689 +128.0353 100 +129.0387 0.335878 +130.051 0.492353 +131.0867 0.64953 +135.0565 0.177871 +136.0515 0.115334 +137.0718 0.135493 +138.0561 0.539542 +138.0673 0.118898 +139.0515 0.451275 +140.0719 0.261119 +141.0669 0.350243 +142.0508 0.383669 +142.062 0.41343 +144.0778 1.428139 +145.0619 0.303814 +149.0719 0.102613 +150.056 0.303187 +151.0877 0.124986 +152.0464 0.135591 +152.0827 0.257526 +153.0668 3.128126 +155.0824 0.283153 +155.0937 0.510493 +156.078 0.678867 +158.0935 0.249573 +162.0559 5.804634 +163.0876 0.350902 +164.0714 0.223643 +165.0671 0.455704 +166.0622 0.367165 +166.0983 0.114502 +167.0458 0.417369 +167.0824 1.056924 +168.1141 0.131619 +169.0616 0.241725 +170.057 0.656752 +170.0933 2.335042 +171.0774 0.702713 +172.1202 0.104834 +177.0668 0.146271 +179.0826 1.530898 +180.0664 0.501162 +180.0779 0.269709 +180.1143 0.382241 +181.0618 1.742823 +181.098 0.486445 +182.1046 0.241032 +183.0775 0.262164 +184.0615 2.348312 +184.0723 0.312215 +184.109 0.136999 +193.1092 0.137531 +194.0933 0.147774 +198.0885 0.882511 +198.0995 0.655223 +198.1247 0.257549 +199.0724 0.3369 +205.0616 0.601929 +205.0979 0.54081 +205.1083 0.12788 +206.0933 0.951101 +208.1095 0.229464 +209.1043 1.958931 +210.0886 0.608631 +210.1361 0.247911 +211.0724 2.447819 +212.1044 0.132573 +215.0825 0.370767 +216.0666 0.374177 +220.1093 0.110928 +221.0931 0.421938 +222.1359 0.296554 +223.1093 0.101747 +223.1197 0.797921 +224.1039 0.389616 +227.115 4.308099 +231.0889 0.543442 +233.093 0.149609 +235.1091 0.100983 +238.1198 0.22851 +239.1034 0.245762 +240.1467 0.243691 +245.0928 0.106075 +248.1037 0.20292 +248.1153 0.95889 +249.0991 0.5061 +250.1197 2.02168 +250.1318 0.126952 +255.1098 0.102191 +262.1199 0.287804 +264.0992 0.122794 +266.1262 0.736776 +267.0986 0.132403 +276.0986 0.53269 +290.1148 0.540189 +333.1572 0.345624 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 +# InChIKey = BLJRIMJGRPQVNF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012372000014693185 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.1642 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +53.0022 9.77262 +53.0134 1.627812 +53.9974 2.243359 +54.0338 3.734827 +55.029 4.241555 +55.0542 0.692496 +56.0495 100 +57.0335 3.281576 +57.0699 20.311369 +57.9746 5.341951 +57.9871 2.002917 +58.0652 4.692507 +58.995 7.998614 +59.9903 26.743125 +62.0058 2.375206 +67.0291 0.956749 +67.0416 0.720209 +67.9892 2.091057 +68.0131 0.738757 +68.0369 0.874823 +68.0495 2.16303 +69.0447 71.411027 +70.0287 0.720007 +70.0525 2.561096 +71.9902 5.642932 +73.9695 5.790517 +74.0059 38.663443 +74.06 25.200835 +75.0012 0.647891 +75.9852 0.810781 +78.0088 0.603224 +81.0447 0.539969 +83.0604 0.448715 +84.9855 3.244223 +85.0396 0.628604 +85.9695 12.055023 +86.0058 1.828181 +86.0601 1.068124 +87.0011 0.533653 +87.9851 0.450672 +99.0011 0.987496 +101.0167 1.678957 +113.0346 1.817629 +113.0709 5.492242 +127.9913 1.903669 +130.0071 0.602984 +144.0226 0.738616 + +# SampleName = Betamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 +# InChIKey = UREBDLICKHMUKA-DVTGEIKXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 190 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +57.0335 0.559742 +59.0492 1.002163 +65.0386 7.518529 +67.0542 28.420215 +69.0334 7.393423 +69.0699 4.888804 +71.0127 0.991371 +71.0491 2.014409 +77.0386 2.361452 +79.0542 31.553203 +81.0335 2.58201 +81.0699 12.188195 +83.0491 2.634482 +83.0854 0.521237 +91.0542 100 +93.0698 29.509992 +95.0491 28.062663 +95.0854 19.178058 +97.0648 2.639282 +103.0542 11.765627 +104.062 2.49459 +105.0447 4.144125 +105.0698 57.069804 +106.0778 0.82447 +107.0491 12.703414 +107.0855 24.009646 +108.057 1.901067 +109.0648 11.221863 +109.1011 7.805298 +111.0804 1.013286 +115.0542 26.959144 +116.0619 9.946087 +117.0698 22.316774 +118.0776 0.489647 +119.0855 54.529157 +121.0647 81.262175 +121.101 6.46212 +123.0804 7.709769 +125.0596 2.85965 +125.0962 0.529914 +127.0539 0.893698 +128.062 56.234851 +129.0698 22.919492 +130.0777 8.014029 +131.0492 6.723854 +131.0855 22.349435 +132.0569 20.906505 +133.0645 5.380655 +133.1011 6.819431 +135.0803 14.451671 +137.0959 0.900502 +141.0696 24.11475 +142.0776 14.41566 +143.0855 27.657497 +144.057 14.418948 +144.0931 1.041185 +145.0647 34.345115 +145.1011 9.378039 +146.0726 9.293286 +147.0803 65.62155 +149.0959 2.17716 +151.0756 0.806825 +152.0618 5.598234 +153.0697 7.407805 +154.0774 4.966977 +155.06 3.270889 +155.0855 15.028627 +156.0569 5.130827 +156.0932 4.485487 +157.0648 5.211351 +157.1012 4.33832 +158.0725 26.276641 +159.0803 30.153018 +160.0878 0.870106 +161.0959 9.400951 +163.0756 0.955562 +165.0697 15.014251 +166.0775 8.171234 +167.0853 10.007515 +168.0569 1.076996 +168.0932 2.07624 +169.0646 10.763482 +169.101 5.032661 +170.0724 5.55182 +171.0802 38.150824 +172.0879 3.744961 +173.096 8.545882 +175.1124 0.507617 +177.0696 0.792504 +178.0775 21.772214 +179.0853 27.977174 +180.0931 7.424938 +181.0647 14.029895 +181.1009 6.35737 +182.0725 11.004897 +182.109 0.659444 +183.0805 8.184989 +183.1168 0.754478 +184.0883 3.124357 +185.0959 9.952878 +187.0754 1.119513 +187.1121 0.555388 +189.0697 10.74045 +190.0775 8.09187 +191.0854 11.353295 +192.0932 11.438928 +193.1009 12.897208 +194.0722 6.234338 +194.1086 5.704489 +195.08 17.845607 +195.1165 2.754085 +196.088 11.938611 +197.0958 12.173496 +198.1037 2.851048 +199.1118 0.988893 +202.0772 6.248171 +203.0851 10.323504 +204.0933 8.09245 +205.0646 3.600647 +205.101 7.961437 +206.0726 3.024053 +206.1088 5.834881 +207.0803 13.726008 +207.1169 5.009215 +208.088 17.583042 +209.0959 18.064812 +210.1036 7.252723 +211.1116 4.37578 +212.12 0.553016 +215.0852 9.992403 +215.1065 0.590039 +216.0933 6.822836 +217.1012 6.310655 +218.0725 2.728057 +218.1089 2.439077 +219.0804 11.606082 +219.1166 3.727992 +220.0881 4.584016 +220.1247 0.955939 +221.0958 19.151926 +221.1324 3.210123 +222.1036 16.201911 +223.1116 8.673154 +224.119 2.514023 +225.0908 0.499355 +225.1276 0.972097 +227.0859 0.743576 +228.0929 4.373251 +229.101 11.279643 +230.1088 5.891475 +231.0805 7.047109 +231.1168 4.978582 +232.0881 5.947642 +232.125 0.767127 +233.0959 15.908758 +234.1038 7.959543 +235.1114 12.357754 +235.1479 1.013954 +236.1195 2.425088 +237.1269 4.189288 +239.086 0.700395 +239.1425 0.606957 +241.1007 2.167209 +242.109 2.727921 +243.1165 6.606729 +244.0883 0.958283 +244.1246 2.536653 +245.096 8.593645 +245.1321 3.235059 +246.1037 7.339324 +247.1114 13.541129 +248.1192 10.369652 +249.0917 0.508912 +249.127 4.949095 +251.143 1.083789 +256.0879 1.063843 +257.096 0.809273 +257.1323 0.619574 +258.1038 3.112782 +259.1119 5.842339 +260.1196 0.785782 +261.0908 0.998943 +261.1274 7.214305 +262.1353 2.624099 +263.1066 1.04697 +263.1425 9.169967 +270.104 0.513703 +271.1117 2.704897 +277.1225 0.592133 +291.1379 0.493235 + +# SampleName = Nodularin +# InChI = InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 +# InChIKey = IXBQSRWSVIBXNC-YBOPQVMDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03588000015497528 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.436 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000100000000000000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001100011000111111111011111111111111111111000000000000000000000000000 +66.035 0.22615 +67.0302 0.324333 +72.0455 0.801628 +73.0295 1.492983 +74.0247 1.430105 +80.0504 0.157021 +81.0457 0.429723 +82.0299 2.846265 +84.0455 4.387031 +86.0248 0.248356 +96.0455 0.373851 +98.0247 0.373598 +98.0612 1.022086 +100.0039 0.734808 +101.0721 0.145003 +110.0248 7.080402 +111.0327 0.349154 +111.0565 0.18846 +112.0404 4.695809 +112.0771 0.286836 +113.0721 7.171408 +114.0561 0.721944 +122.0488 0.262524 +122.0611 0.886897 +124.0404 2.132382 +125.0245 0.229052 +126.0563 0.138076 +127.0514 1.949031 +128.0353 100 +129.0386 0.188324 +130.0509 1.3008 +131.0866 1.804931 +136.0515 0.203293 +137.072 9.590293 +138.056 4.756117 +138.0672 8.670177 +139.0513 2.537385 +140.0719 0.797467 +141.0672 0.215859 +142.0508 0.307667 +145.0614 0.438936 +149.072 1.477148 +150.0554 0.28368 +153.1033 0.147293 +154.0139 0.15252 +155.0824 0.754414 +155.0938 0.67108 +163.0875 0.63966 +168.1139 0.203815 +178.0986 0.244789 +179.0826 0.236864 +180.1142 1.173242 +181.0983 2.821054 +184.0613 1.461302 +198.125 0.19629 +206.094 0.203977 + +# SampleName = Prednisone +# InChI = InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = XOFYZVNMUHMLCC-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 6.799996299378108E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1853 +# NumPeaks = 170 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +53.0387 1.2551 +55.0543 0.492656 +65.0387 6.605875 +67.0543 24.908327 +69.0335 9.08319 +69.0699 2.537042 +71.0492 3.516322 +77.0385 1.296428 +79.0543 49.405144 +81.0335 3.437817 +81.07 29.413393 +83.0493 4.23281 +91.0543 100 +92.062 0.732554 +93.0699 32.59027 +95.0492 48.173492 +95.0856 24.870431 +97.0649 4.100956 +99.0441 1.286165 +103.0544 11.141653 +104.0622 2.241826 +105.0449 5.77772 +105.07 44.319529 +107.0492 13.34598 +107.0857 15.609181 +109.0649 15.364429 +109.101 0.873136 +111.0442 2.525941 +111.0805 3.3885 +115.0543 26.339615 +116.0621 6.124238 +117.07 24.436292 +119.0857 47.681805 +121.0649 64.434968 +123.0805 3.37601 +128.0622 29.720238 +129.0701 22.222001 +130.0778 7.900347 +131.0493 9.980497 +131.0856 23.336066 +132.0571 26.408209 +133.0647 3.816004 +133.1013 5.803246 +134.0733 0.535784 +135.0805 13.950906 +137.0596 1.330375 +141.0698 34.283546 +142.0779 8.264446 +143.0857 11.071007 +144.0572 23.595682 +145.065 51.311787 +145.1016 5.388874 +146.0728 27.173074 +147.0806 97.664789 +152.062 8.178049 +153.0701 14.518296 +154.0779 8.387065 +155.0604 1.230885 +155.0856 12.32608 +156.0938 0.578605 +157.0648 11.669519 +157.1012 2.309675 +158.0728 45.319196 +159.0806 49.537018 +160.0883 3.774011 +161.0962 10.124814 +163.0753 3.109723 +165.07 20.447541 +166.0778 9.968757 +167.0856 12.086751 +168.057 5.876954 +168.0934 1.926995 +169.0648 22.783672 +169.076 1.989527 +169.1013 5.559861 +170.0727 11.044766 +171.0805 97.292249 +172.0883 7.501611 +173.0961 21.586336 +177.07 1.233124 +178.0777 15.948143 +179.0856 36.962703 +180.0933 5.634766 +181.0649 28.212887 +181.1014 5.005093 +182.0728 20.273709 +183.0805 20.02469 +184.0884 8.099382 +185.0962 11.333774 +186.1038 2.405566 +187.0754 1.183515 +187.1119 3.250558 +189.0697 6.502985 +189.091 0.861563 +190.0776 10.087094 +191.0857 13.203993 +192.0933 8.846398 +193.1011 14.175939 +194.0726 17.349609 +194.109 5.58536 +195.0804 36.452973 +196.0882 20.458075 +197.096 20.815218 +198.1039 3.764149 +199.1117 3.894866 +202.0777 8.435434 +203.0853 10.381146 +204.0935 7.179188 +205.0647 4.842382 +205.1013 9.522008 +206.0727 6.842782 +206.1093 1.142179 +207.0806 32.546383 +207.1171 3.790228 +208.0885 32.011547 +209.0963 28.162514 +210.1041 10.752425 +211.0761 1.036895 +211.1119 6.809971 +212.1198 4.365836 +215.0858 8.981889 +216.0939 5.488179 +217.1015 6.336217 +218.073 6.016058 +218.1094 1.219306 +219.0806 15.132377 +219.1171 3.662114 +220.0883 9.141374 +221.0962 33.478132 +222.1039 36.192381 +223.1119 13.486238 +224.0838 2.774229 +224.1195 4.474464 +225.0911 2.158705 +225.1277 2.578572 +227.0855 2.244244 +227.1424 0.814796 +228.0934 2.905034 +229.1013 8.889676 +230.1091 3.297122 +231.0806 9.444078 +231.1172 4.343801 +232.0885 9.63803 +232.1248 1.051974 +233.0962 17.366954 +234.104 14.057719 +235.1118 13.151399 +236.1197 4.051446 +237.1276 5.722312 +238.0987 2.575977 +238.1348 2.283676 +239.1067 1.102205 +239.1431 0.801743 +242.1092 0.91613 +243.1168 0.822182 +244.0884 2.459762 +245.0961 10.605061 +246.1039 4.830341 +247.1119 10.361874 +248.1194 8.023424 +249.1274 11.29698 +257.0963 2.786016 +258.1046 1.246051 +259.1115 2.904964 +260.1202 0.963654 +261.091 0.778882 +261.1271 2.488956 +263.143 2.957928 +265.1585 0.928747 +272.1193 1.220478 + +# SampleName = Tetracycline +# InChI = InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 +# InChIKey = OFVLGDICTFRJMM-WESIUVDSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110011010010001100010100100111111110111110111111111111000000000000000000000000000 +58.0651 0.429033 +84.0443 0.165147 +86.06 1.581981 +98.0601 4.611301 +126.0549 2.670476 +154.0498 51.668063 +157.037 0.100313 +171.0764 0.312273 +172.0603 1.744015 +241.0858 0.991523 +243.0651 0.246764 +251.0698 0.392976 +255.0648 0.110573 +257.0806 1.6727 +267.0647 1.437116 +269.0804 3.325931 +279.0652 0.206885 +285.0759 0.102172 +291.0646 0.238824 +293.0808 0.283658 +296.1283 0.412182 +297.0759 1.106482 +309.0752 0.115166 +314.1381 0.252949 +319.0591 0.44083 +321.0757 4.694764 +334.0461 0.140304 +337.0705 8.838834 +347.0543 0.503223 +349.0708 2.554364 +355.0812 1.540202 +364.1185 0.723793 +365.0657 7.394162 +383.0765 0.534331 +392.113 4.362651 +410.1235 100 +427.1497 1.286561 +428.134 3.057871 +445.1594 0.100453 + +# SampleName = Nodularin +# InChI = InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 +# InChIKey = IXBQSRWSVIBXNC-YBOPQVMDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03588000015497528 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.436 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000000000100000000000000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001100011000111111111011111111111111111111000000000000000000000000000 +58.0298 2.53145 +58.0411 0.944637 +66.0349 2.97633 +67.0189 0.371849 +67.0302 2.342581 +69.0346 0.398605 +70.0299 0.431037 +70.0662 0.32894 +71.0503 0.284628 +72.0092 0.875259 +72.0455 9.385452 +73.0295 4.476214 +74.0247 13.7201 +80.0506 1.136555 +81.022 0.32062 +81.0459 0.4428 +82.0298 13.511825 +83.0615 1.115147 +84.0455 26.153846 +85.0295 1.169371 +86.0248 0.371927 +86.0612 1.349682 +91.0554 1.614787 +94.0298 0.799485 +94.0663 0.362258 +95.0378 1.016679 +95.0614 0.377032 +96.0455 3.901453 +96.082 0.409682 +97.0408 0.358902 +98.0247 0.839481 +98.0612 5.34875 +100.0041 1.661792 +100.0405 1.047649 +101.072 2.111358 +102.056 2.351207 +106.0661 0.417972 +107.0249 0.250424 +107.0502 0.290259 +108.0455 1.899537 +108.0567 0.306017 +108.0819 1.671534 +109.0407 1.677721 +110.0248 40.622061 +110.0612 2.330988 +111.0326 2.09337 +111.0563 1.657033 +112.0404 21.389457 +112.0768 3.142631 +112.088 1.404749 +113.0721 40.10587 +114.0561 2.229695 +121.0406 0.793986 +121.0532 1.306573 +122.0486 4.555456 +122.0611 2.533968 +122.0975 1.423439 +123.0325 2.127769 +123.0565 1.007546 +124.0404 4.137191 +124.0767 1.35334 +125.0355 0.23303 +125.0719 0.219527 +126.0559 0.387831 +127.0513 5.290415 +128.0353 100 +129.0389 0.288886 +130.0509 3.548918 +130.0986 1.708764 +131.0866 9.903397 +135.0564 1.051176 +136.0403 0.385975 +136.0516 1.00154 +136.0767 2.349166 +137.072 23.359707 +138.056 13.879762 +138.0672 6.50345 +139.0513 7.488463 +139.0876 1.468554 +140.0717 2.704761 +140.0827 1.443926 +141.0668 1.642225 +142.0509 0.777673 +145.0616 0.472922 +146.0459 0.37747 +149.0719 4.367727 +150.0558 1.362312 +150.0924 0.341522 +151.0877 2.107788 +152.0718 1.187175 +153.1031 1.742213 +154.0985 1.777523 +155.0825 1.946635 +155.0937 0.302914 +156.0779 1.029846 +163.0875 1.738657 +164.0717 2.280412 +166.0744 0.201188 +168.1139 2.529306 +169.0978 0.232762 +171.118 0.393194 +176.108 0.868425 +178.0984 0.896024 +179.0825 0.862648 +180.1143 3.979058 +181.0982 5.285661 +198.1246 0.81725 +206.0937 0.229873 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999997114384 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.2032 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +73.0295 0.159752 +101.0244 0.889108 +123.0814 0.135939 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 194 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +53.0386 1.068658 +55.0178 0.787092 +55.0543 1.015175 +57.0335 1.215344 +59.0491 0.951819 +61.0284 7.945235 +65.0385 5.855848 +67.0542 20.590159 +69.0334 4.894104 +69.0698 4.751056 +71.049 1.227963 +75.0439 0.552585 +77.0385 2.273929 +78.0461 0.75913 +79.0542 31.787249 +81.0333 1.012872 +81.0698 12.824885 +83.049 1.089356 +91.0541 100 +93.0697 27.212999 +95.049 25.398099 +95.0854 16.174883 +97.0645 1.376044 +101.0232 1.063993 +103.0541 8.863449 +104.062 2.540179 +105.0446 3.803494 +105.0697 59.487629 +107.049 11.183834 +107.0854 23.502011 +108.0567 1.164783 +109.045 0.735683 +109.0646 8.999604 +109.1011 7.819948 +111.0802 1.068856 +115.0541 31.727317 +116.0619 8.038046 +117.0697 21.057787 +119.0854 56.625124 +121.0647 71.041975 +121.1011 6.717876 +123.0803 6.495033 +125.0594 0.705908 +127.0538 0.739866 +128.0619 48.328735 +129.0697 24.125031 +130.0775 6.643095 +131.0489 4.908568 +131.0854 23.693462 +132.0568 21.336552 +133.0646 6.517225 +133.101 7.959257 +135.0802 16.120246 +137.0595 0.890194 +137.096 0.862148 +141.0695 25.27997 +142.0776 13.711246 +143.0854 29.952327 +144.0568 18.15118 +144.093 1.244632 +145.0646 34.763096 +145.101 6.535017 +146.0727 6.82223 +147.0803 68.253207 +149.096 3.146812 +151.0752 1.25462 +152.0618 6.67958 +153.0697 11.108448 +154.0775 5.633966 +155.0489 1.321728 +155.0602 4.061423 +155.0853 15.943241 +156.0566 2.487088 +156.0931 3.433602 +157.0647 5.443075 +157.101 6.002402 +158.0724 26.59838 +159.0802 35.910315 +160.088 2.386015 +161.0598 0.677593 +161.0958 7.613474 +165.0697 20.113358 +166.0774 6.958293 +167.0853 10.259447 +168.0567 2.578753 +168.0932 1.492417 +169.0644 10.805181 +169.1009 4.462158 +170.0722 7.463173 +171.0801 38.63641 +172.0881 4.865419 +173.0957 9.865004 +177.0691 1.002063 +178.0774 23.546084 +179.0852 31.785134 +180.0929 7.754568 +181.0645 15.061814 +181.101 7.461158 +182.0724 13.750568 +183.0802 11.683687 +183.1163 0.977131 +184.0881 3.919717 +185.0959 11.165035 +187.0752 1.077137 +189.0696 10.508508 +190.0774 8.973462 +191.0853 12.140425 +192.093 12.359219 +193.0641 0.873629 +193.1008 15.259385 +194.0721 6.823928 +194.1084 7.226556 +195.0801 20.03508 +195.1162 3.462755 +196.0879 14.075286 +197.0958 14.377272 +198.1036 3.342361 +202.0771 8.965882 +203.085 12.454183 +204.0931 9.986475 +205.0647 5.003155 +205.101 10.729514 +206.0724 4.715699 +206.109 6.468212 +207.0801 18.007669 +207.1167 5.134803 +208.088 18.986365 +209.0958 22.743303 +210.1035 7.930003 +211.0748 0.636379 +211.1116 5.791658 +212.1197 1.018308 +215.0852 11.618024 +216.0932 6.582135 +217.1011 7.236536 +218.0722 4.157685 +218.1088 3.622589 +219.0802 12.632337 +219.1163 6.759186 +220.0879 6.915612 +220.1243 2.635092 +221.0957 23.60857 +221.1321 1.287407 +222.1035 21.829492 +223.1116 7.842593 +224.1193 1.191245 +225.0913 0.922174 +225.127 1.375511 +227.0847 1.207604 +228.0928 5.866366 +229.1007 11.365771 +230.1087 5.422051 +231.0804 8.411416 +231.1163 3.933011 +232.0879 9.566095 +232.1243 0.903333 +233.0957 16.935899 +233.1318 1.330755 +234.1035 9.027046 +235.1112 13.013722 +235.148 1.034807 +236.1192 1.468298 +237.127 5.222113 +241.1007 2.482349 +242.1088 3.338269 +243.1165 8.977479 +244.0878 1.276007 +244.1244 1.441978 +245.0956 10.820771 +246.1036 11.089245 +247.1113 17.16284 +248.1191 11.356547 +249.1268 4.809116 +250.1344 0.890617 +251.1423 0.901924 +252.0923 0.855296 +256.0879 1.476586 +256.1235 0.602782 +257.0958 1.17497 +257.1317 1.122374 +258.1032 1.373844 +259.111 4.940182 +260.1189 1.739585 +261.1271 10.722134 +262.1352 5.383223 +263.1429 5.694953 +270.1042 1.03733 +271.1109 6.750511 +272.1185 1.115125 +273.127 0.986947 +274.0977 0.778354 +275.1067 0.753639 +275.1431 0.677881 +285.1276 4.328577 + +# SampleName = Nodularin +# InChI = InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 +# InChIKey = IXBQSRWSVIBXNC-YBOPQVMDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01611999994111102 +# MSLevel = MS2 +# IonizedPrecursorMass = 825.4505 +# NumPeaks = 122 +# MolecularFingerPrint = 000000000000000000000000100000000000000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001100011000111111111011111111111111111111000000000000000000000000000 +58.0652 0.125448 +59.0478 0.475484 +60.0557 1.256758 +63.0228 0.111669 +65.0386 3.571853 +67.0542 1.71262 +68.0495 2.863282 +69.0335 1.151468 +69.0699 0.367557 +70.0651 66.981683 +71.0491 1.158018 +72.0808 1.672656 +74.0235 0.207461 +77.0386 3.643991 +78.0464 0.139763 +79.0542 11.568273 +80.0495 0.970579 +81.0335 0.790192 +81.0572 0.135942 +81.0699 0.780391 +82.0287 1.717547 +82.0652 0.577002 +83.0492 1.038309 +83.0604 0.179697 +84.0444 8.989792 +85.0284 1.648135 +85.0761 0.608805 +86.0601 0.549119 +89.0388 0.187009 +91.0542 35.086039 +92.0621 0.973226 +93.0699 5.518985 +94.0651 2.646039 +95.0491 35.550484 +95.0603 1.963074 +96.0444 0.778943 +96.0683 0.198763 +96.0808 0.715054 +97.0761 4.023575 +98.0601 3.440353 +99.0189 0.935721 +100.0757 0.817914 +102.0465 2.137981 +102.055 0.116434 +103.0543 100 +104.0619 0.130206 +105.0448 6.474554 +105.0699 26.643193 +106.0651 0.358348 +106.0777 0.136152 +107.0855 10.432662 +108.0808 1.306835 +109.0648 3.194548 +109.0761 0.785829 +110.0235 0.151825 +110.0601 0.356337 +110.0712 0.168442 +110.0963 0.119709 +111.0553 0.195187 +112.087 1.825506 +113.0234 1.702749 +113.071 0.684835 +114.055 0.191918 +114.1026 0.391771 +115.0542 11.14531 +115.0867 0.888989 +116.0619 0.941865 +117.0699 5.598915 +118.0651 0.250099 +119.0605 0.739741 +119.0855 1.070575 +120.0571 2.172935 +120.0682 0.555154 +120.0807 1.155462 +120.0934 0.362477 +121.0646 0.118154 +121.0759 0.117947 +122.06 0.164437 +122.0839 0.157763 +122.0964 0.150156 +123.0554 0.10818 +124.0394 0.139914 +124.0516 0.10751 +124.0756 0.148931 +125.071 0.835059 +127.0865 0.636917 +128.0621 1.051863 +129.0697 0.820951 +130.0499 0.548084 +130.0649 0.237488 +130.0778 0.33502 +130.0977 0.112723 +131.0856 0.891948 +133.0649 0.124871 +133.076 0.184122 +134.0965 0.172198 +135.0805 2.068879 +135.0917 3.75072 +135.1168 0.454273 +136.0757 0.543909 +136.0995 0.530909 +137.1073 0.585149 +138.0662 0.170501 +138.0913 0.1981 +140.0818 0.109465 +141.0655 0.673544 +142.0781 0.13117 +143.0862 0.126599 +144.0807 0.131243 +145.1012 0.110966 +146.0598 0.101664 +147.0917 0.118853 +151.0864 0.109029 +153.1022 1.429441 +163.0865 0.558575 +165.07 0.698347 +165.1023 0.105368 +170.0966 0.175042 +172.112 0.160761 +179.0856 0.392872 +181.0972 1.112476 +209.0918 0.148933 + +# SampleName = Nodularin +# InChI = InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 +# InChIKey = IXBQSRWSVIBXNC-YBOPQVMDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03588000015497528 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.436 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001100011000111111111011111111111111111111000000000000000000000000000 +128.0354 100 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 + +# SampleName = Nodularin +# InChI = InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 +# InChIKey = IXBQSRWSVIBXNC-YBOPQVMDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03588000015497528 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.436 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000100000000000000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001100011000111111111011111111111111111111000000000000000000000000000 +58.0298 11.703364 +58.0411 4.320789 +59.0139 0.864372 +66.0349 19.903524 +67.019 5.004868 +67.0302 6.741536 +68.0143 0.826621 +68.0506 5.164392 +70.0299 1.653943 +71.025 0.752396 +71.0502 1.124879 +72.0091 4.067918 +72.0455 43.611927 +73.0296 6.758621 +74.0248 34.249199 +80.0507 3.118762 +81.022 1.473053 +81.0459 1.833906 +82.0298 38.542879 +83.0615 10.682453 +84.0455 58.102655 +85.0296 1.044047 +85.0659 4.666636 +86.0612 3.190928 +91.0554 0.889937 +94.0297 3.633108 +94.0662 1.054607 +95.025 8.659836 +95.0376 3.667956 +96.0089 1.038098 +96.0455 7.535903 +97.0658 1.242289 +98.0248 1.19756 +98.0612 3.36342 +99.0561 1.092604 +101.072 1.857186 +102.056 3.42867 +106.0661 1.36575 +107.0377 1.52019 +108.033 0.97715 +108.0455 4.527799 +108.0819 1.194123 +109.0169 3.689013 +109.0407 4.246091 +110.0248 100 +110.0485 8.190774 +111.0325 0.901258 +111.0564 4.523333 +112.0404 26.832949 +112.0768 7.058464 +112.088 1.385346 +113.072 31.191982 +118.0663 1.00395 +121.0408 6.462401 +121.0533 3.479821 +122.0247 1.171007 +122.0486 15.324718 +122.0611 4.650314 +122.0975 4.414507 +123.0326 15.995212 +123.0563 3.160609 +124.0277 0.980649 +124.0403 1.766968 +124.0768 1.869433 +127.0514 7.418597 +128.0354 53.273737 +130.0986 6.67643 +134.0612 1.116811 +135.0563 5.469298 +136.0402 1.746734 +136.0767 3.125431 +137.0482 3.655606 +137.0719 12.127656 +138.056 13.65542 +138.0672 1.089908 +139.0514 3.386103 +139.0751 1.018935 +139.0879 1.102649 +140.0828 1.217197 +141.1036 1.2046 +147.0566 0.934789 +149.048 0.90978 +149.0717 1.197705 +151.088 1.030915 +152.0717 0.801694 +153.1031 1.88448 +163.0874 1.070415 +164.0714 3.060839 +168.114 5.038646 +180.1142 1.599107 +181.098 4.182034 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999997114384 +# MSLevel = MS2 +# IonizedPrecursorMass = 421.2032 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +71.0139 0.310185 +73.0294 0.842274 +85.0295 0.36736 +95.0502 0.307575 +101.0244 0.355953 +123.0816 3.810829 + +# SampleName = Nodularin +# InChI = InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 +# InChIKey = IXBQSRWSVIBXNC-YBOPQVMDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03588000015497528 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.436 +# NumPeaks = 112 +# MolecularFingerPrint = 000000000000000000000000100000000000000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001100011000111111111011111111111111111111000000000000000000000000000 +58.0298 10.997552 +58.041 4.557789 +65.9985 0.746291 +66.0349 10.466428 +67.019 2.684297 +67.0302 4.753441 +68.0142 0.489257 +68.0506 1.190215 +69.0346 0.622387 +70.0298 2.104468 +70.0663 0.843407 +71.0503 2.085804 +72.0092 3.109664 +72.0455 34.365848 +73.0295 10.000865 +74.0247 28.800142 +80.0507 2.76697 +81.022 1.045696 +81.0459 2.373979 +82.0299 26.905238 +83.0614 5.274013 +84.0455 51.997582 +85.0294 1.244123 +85.0659 2.484596 +86.0612 2.683779 +91.0553 2.397382 +94.0298 2.52414 +95.0251 3.086181 +95.0377 2.832373 +95.0615 0.73656 +96.0091 0.622506 +96.0329 1.579184 +96.0455 8.622219 +96.0821 0.622334 +98.0247 2.035215 +98.0611 5.367346 +99.0563 0.693724 +100.0041 0.88019 +100.0404 0.479275 +101.0719 2.265713 +102.056 3.339591 +106.0663 1.049851 +107.0376 0.832774 +107.0502 0.585683 +108.0327 0.536912 +108.0456 4.525811 +108.0818 3.3481 +109.0169 1.066073 +109.0408 5.631508 +110.0248 95.078504 +110.0611 5.84966 +111.0326 2.793333 +111.0565 4.488563 +112.0404 34.932323 +112.0769 8.595657 +113.0721 56.527335 +114.056 2.144238 +120.0819 1.243765 +121.0407 2.908157 +121.0531 3.122699 +122.0486 13.915135 +122.0611 3.872694 +122.0975 7.655307 +123.0326 10.803586 +123.0564 2.521671 +124.0279 0.910761 +124.0403 3.210298 +124.0767 3.123496 +125.0719 0.819592 +126.0563 0.617608 +127.0513 9.556582 +128.0354 100 +130.0513 0.557488 +130.0985 7.942327 +131.0867 6.543371 +135.0565 3.861516 +136.0403 2.508848 +136.0516 0.689848 +136.0767 4.034855 +137.072 22.447499 +138.056 19.626156 +138.0672 3.153908 +139.0514 9.533564 +139.0875 1.921785 +140.0715 3.243059 +140.0828 1.148627 +141.0664 0.655546 +141.1033 0.886854 +147.0565 0.643201 +148.0403 0.775813 +148.0638 0.64867 +149.0482 1.284796 +149.0718 2.706266 +150.0559 1.19445 +150.0927 0.512819 +151.0874 4.28249 +152.0714 1.952329 +152.0829 0.668715 +153.1032 5.956135 +154.0984 3.619775 +155.0826 0.608834 +155.1186 0.568665 +156.0777 0.84496 +162.0555 0.557899 +163.0874 2.133114 +164.0716 3.290767 +166.0745 0.85615 +168.114 5.417536 +169.098 0.756791 +180.1142 6.418458 +181.0982 8.747955 +198.125 0.590501 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005416000021796208 +# MSLevel = MS2 +# IonizedPrecursorMass = 908.4775 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +128.0353 100 + +# SampleName = Fludrocortisone +# InChI = InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 +# InChIKey = SYWHXTATXSMDSB-GSLJADNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042931999985285074 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.2177 +# NumPeaks = 233 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +61.0285 12.360189 +67.0542 4.599823 +69.0336 5.272706 +69.07 3.442345 +71.0492 2.949783 +79.0542 6.794312 +81.0335 1.341287 +81.07 10.6698 +83.0492 14.955002 +85.0649 1.124217 +91.0543 8.630359 +93.0699 19.268538 +95.0492 6.749361 +95.0855 10.815654 +97.0649 32.785782 +99.0441 5.990642 +101.0234 20.946914 +101.0398 13.136903 +103.0392 1.413954 +103.0542 0.953847 +105.0699 26.749165 +107.0491 3.513022 +107.0856 13.8471 +109.0649 8.81023 +109.1013 1.474494 +111.0441 1.442093 +111.0805 3.742076 +115.0391 3.109472 +115.0541 0.778314 +117.0699 7.05727 +119.0493 2.518519 +119.0856 27.071853 +121.0649 52.006926 +121.1012 4.462431 +123.0605 2.736077 +123.0805 27.914144 +125.0597 4.245169 +125.096 0.793043 +128.0622 2.775331 +129.0699 7.083419 +131.0856 24.226558 +133.0649 8.82424 +133.1013 15.523457 +135.0805 27.512858 +135.1169 1.429752 +137.0597 2.852238 +137.0762 1.545555 +137.096 9.176479 +139.0754 5.339467 +141.0699 3.802559 +142.0777 3.436842 +143.0857 47.679046 +145.0649 6.09597 +145.1013 27.181554 +146.0729 0.678512 +147.0805 31.468483 +147.1168 2.886488 +149.0602 0.733377 +149.0964 10.456741 +151.0755 3.411277 +153.0702 1.193195 +153.0909 3.585899 +155.0855 19.19075 +156.0935 1.008137 +157.0649 3.219758 +157.1013 33.067199 +158.0725 0.797276 +159.0805 24.593638 +159.1167 13.486515 +161.0961 45.185287 +162.1036 1.498878 +163.0755 8.307968 +163.0916 3.185724 +163.1117 32.636703 +165.07 2.782538 +165.0911 1.391048 +165.1073 3.978729 +166.0782 1.331111 +167.0858 7.112863 +168.0938 0.833944 +169.1011 25.467959 +170.1095 0.835783 +171.0803 13.29057 +171.1168 13.072154 +173.0961 25.136341 +173.1324 2.69908 +175.0753 0.951609 +175.0918 1.285 +175.1117 14.192542 +177.091 2.704992 +179.0856 4.390775 +180.0933 1.319728 +181.102 81.047105 +182.1092 4.093926 +183.0806 5.776077 +183.117 29.495526 +185.0962 21.991794 +185.1326 13.283393 +187.0752 1.604049 +187.1119 12.906593 +189.0911 31.790385 +189.1275 4.562663 +191.0863 0.890279 +191.1068 3.706222 +193.1013 11.416044 +194.1089 1.459542 +195.1167 30.211508 +196.1244 3.120126 +197.0961 10.729025 +197.1323 44.507796 +198.104 1.41323 +199.1118 18.514734 +199.1479 9.165965 +201.0915 6.086527 +201.1272 8.249152 +203.0863 1.161828 +203.1065 8.402448 +205.0865 1.608558 +205.1015 6.830148 +205.1225 1.156569 +206.1089 8.648868 +207.1016 3.220117 +207.117 17.813161 +208.1246 3.532654 +209.0961 5.317961 +209.1326 18.511839 +210.1041 0.983103 +211.1119 22.593583 +211.1482 13.371527 +213.1276 22.502882 +213.1637 1.590499 +215.086 0.771179 +215.1072 2.49104 +215.1429 5.101029 +217.1017 1.332788 +217.1226 2.621541 +218.1094 0.974769 +219.1013 0.768721 +219.1168 9.633983 +220.1249 0.986515 +221.0963 2.815087 +221.1326 33.171833 +222.1409 1.880286 +223.1118 15.855612 +223.1482 21.78782 +224.1197 5.30021 +225.1273 15.634487 +225.1638 10.791448 +226.135 0.810174 +227.1066 1.389194 +227.1428 9.520931 +229.1219 6.080327 +229.1589 2.701062 +231.1383 0.883744 +232.1245 4.1182 +233.1325 5.704526 +234.1042 0.711094 +235.1118 2.806566 +235.1479 7.121141 +237.1274 16.041669 +237.1637 12.588108 +238.1732 0.831533 +239.143 100 +241.1224 10.589392 +241.1585 20.716901 +242.1664 0.931489 +243.1381 7.96407 +245.1325 6.765815 +245.153 0.812804 +246.1404 3.360627 +247.1481 22.827473 +248.1556 0.873128 +249.1274 7.140214 +249.1634 5.765938 +250.1349 1.448139 +251.107 0.726899 +251.143 12.120915 +251.1797 1.211315 +252.1505 2.457696 +253.1591 8.398098 +255.1378 8.361762 +255.1744 6.319214 +256.1245 0.758085 +256.1823 1.602781 +257.1536 19.089253 +258.1615 6.610452 +259.1128 0.946274 +259.1489 4.611312 +261.1277 0.960301 +261.1503 1.639489 +261.1642 8.527034 +263.1431 6.019806 +264.1506 3.28069 +265.1587 41.269906 +266.1667 10.254519 +267.1375 6.006428 +267.1743 19.899836 +269.1538 9.454634 +269.1903 0.838401 +270.1612 0.980081 +271.1489 1.332313 +274.1356 1.272671 +277.1587 3.164334 +279.1385 4.522566 +279.1746 16.127401 +281.1539 4.560266 +282.1614 1.086854 +283.1693 20.804299 +284.1769 22.121178 +285.1483 3.542416 +285.1641 0.95702 +285.1846 7.180143 +289.1589 10.30544 +292.1457 1.213218 +294.161 1.428824 +295.1692 9.000562 +297.1852 6.095078 +299.1644 11.991325 +299.1805 1.230844 +303.1752 0.997196 +307.1692 20.550083 +310.1565 2.890186 +313.1803 4.855338 +315.1761 1.200463 +325.1799 29.259959 +327.1751 0.983698 +341.1757 1.44274 +343.1907 20.803787 +345.1869 0.714536 +361.2009 1.027939 +367.1902 1.447579 +385.2008 0.988028 +423.2188 6.570777 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +83.0503 0.151227 +99.0452 0.166618 +107.05 0.183773 +121.0658 0.797059 +123.0453 0.177608 +133.0657 0.324502 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005416000021796208 +# MSLevel = MS2 +# IonizedPrecursorMass = 908.4775 +# NumPeaks = 156 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +65.9987 0.113743 +66.0349 0.573241 +68.0506 0.126254 +70.0299 0.409189 +71.0138 0.179764 +71.0504 0.154912 +72.0091 0.31595 +72.0455 3.911729 +73.0295 2.600506 +74.0248 6.067451 +80.0506 0.657127 +81.0459 0.143384 +82.0298 3.387162 +82.0662 1.92837 +83.0252 0.115301 +83.0504 0.106515 +84.0455 7.434048 +85.0294 0.17457 +85.0408 0.535195 +86.0248 0.385152 +86.0612 0.422156 +87.0564 6.269536 +88.0404 1.145499 +91.0554 0.60763 +94.0298 0.564057 +94.0663 0.504556 +95.0248 0.11418 +96.0329 0.260943 +96.0455 1.125054 +96.0819 0.538613 +97.0408 3.34322 +98.0119 0.131277 +98.0247 1.188239 +98.0611 2.302612 +99.0564 13.965045 +100.004 1.088268 +100.0404 3.131264 +100.0767 0.175587 +101.0721 0.681781 +102.056 0.936441 +106.0661 0.123186 +107.0612 0.111339 +108.0328 0.405066 +108.0455 0.598372 +109.0169 0.499036 +109.0407 1.068092 +109.0771 1.281778 +110.0248 12.873773 +110.0611 1.545393 +111.02 1.042964 +111.0564 8.027279 +112.0404 5.863623 +112.0768 2.087332 +113.0357 5.886877 +114.0926 0.19401 +119.0502 0.364031 +120.0455 0.166827 +120.0818 0.13983 +121.0295 0.715952 +121.0533 0.461554 +121.0772 0.178626 +122.0248 0.198743 +122.0484 0.125594 +122.0611 1.164745 +122.0975 0.944007 +123.0326 1.514367 +123.0564 5.180072 +124.0403 12.270494 +125.0356 1.267823 +125.0436 0.215162 +125.072 3.998168 +126.0561 0.951012 +127.0513 4.607264 +127.0877 1.316008 +128.0353 100 +129.0386 1.740835 +129.1034 18.264096 +130.0509 1.675922 +130.0873 2.747741 +130.1066 0.353978 +131.0865 4.616197 +134.0608 0.120313 +135.0565 1.20013 +136.0403 0.634898 +136.0641 0.341398 +136.0767 0.669307 +136.1131 0.881353 +137.072 8.090816 +138.0437 1.381851 +138.056 8.227836 +139.0513 1.299036 +139.0876 12.065728 +140.0717 1.351071 +140.1082 0.409112 +141.067 1.020937 +141.1035 0.544123 +142.051 0.776838 +143.0826 0.366635 +145.062 0.407337 +148.0768 0.435386 +149.072 0.783208 +150.0559 2.724662 +150.0924 0.193395 +151.051 0.138466 +151.0876 1.080025 +152.0719 0.855791 +152.0828 0.927692 +153.0668 12.093261 +153.1032 1.696039 +154.0695 0.128467 +154.0984 0.479648 +155.0825 8.241012 +155.1189 1.519592 +157.0978 0.360394 +157.1346 0.447579 +161.0718 0.173204 +163.0512 2.510211 +163.0873 0.689694 +164.0351 0.640749 +164.0595 0.125331 +164.0718 0.176255 +164.0831 0.11747 +165.0669 1.518886 +165.1031 13.975406 +166.0871 0.532247 +166.0984 0.627242 +167.0825 2.650776 +167.1187 0.468095 +169.0983 0.100311 +169.1346 0.255904 +170.0934 2.607057 +171.0775 0.383346 +171.113 0.353955 +171.1195 0.224628 +172.1092 0.179793 +175.051 0.128685 +177.0672 0.119255 +177.1027 0.105121 +178.0627 0.100126 +179.1188 0.199514 +180.0777 0.520395 +180.1028 0.553252 +180.1142 4.624337 +181.0619 2.37276 +181.0978 0.649838 +182.1296 7.906005 +183.0775 0.146238 +183.1137 1.485224 +194.1301 0.382593 +195.0778 0.138684 +195.1138 0.377854 +198.1246 1.471555 +200.1404 3.909019 +208.1094 0.196653 +211.0724 0.113001 +212.1408 0.18874 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038668000001962355 +# MSLevel = MS2 +# IonizedPrecursorMass = 1002.5183 +# NumPeaks = 220 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +70.0651 0.400079 +74.0236 1.301112 +74.0964 0.146493 +77.0385 1.62269 +79.0542 14.127382 +80.0495 1.928812 +81.0335 0.20915 +81.0699 1.194586 +82.0287 1.012035 +82.0651 9.384504 +84.0444 17.27112 +85.0284 0.874465 +86.0964 34.693016 +91.0542 46.546268 +92.062 0.522448 +93.0698 21.704337 +94.0651 2.977031 +95.0491 9.644182 +95.0855 2.16125 +96.0444 0.619009 +96.0808 1.368263 +97.0761 0.470352 +98.0599 0.472782 +99.0917 9.107474 +101.0708 0.443663 +102.0463 0.729782 +102.055 2.06185 +103.0542 45.306926 +104.0577 0.182622 +105.0699 39.386913 +106.0651 0.492802 +107.0855 100 +108.0443 0.17548 +108.0682 0.609219 +108.0806 1.324997 +109.0647 5.50894 +110.06 5.785932 +110.0962 0.771837 +111.0553 0.117334 +111.0915 0.151011 +112.0392 0.698152 +112.0756 0.964969 +112.112 0.199517 +113.0233 3.399957 +113.071 1.325263 +115.0542 5.984873 +116.062 0.688683 +117.0698 13.279836 +118.0651 1.03069 +118.0776 0.150955 +119.0491 10.071157 +119.0604 1.218892 +119.0855 4.744411 +120.057 1.191819 +120.0807 1.393197 +120.0931 0.873933 +121.0648 2.091131 +121.076 3.784881 +121.101 1.705645 +122.06 1.422385 +122.0837 0.39377 +122.0964 1.820048 +123.0438 0.102144 +123.0804 0.56403 +123.0917 1.703487 +124.0756 2.823753 +124.112 2.331065 +125.071 0.736788 +126.0548 0.357596 +127.0866 81.040852 +128.0343 0.425292 +128.0621 2.839645 +128.0704 1.903312 +129.0698 3.20108 +130.0499 2.681 +130.0653 1.142162 +130.0776 1.035641 +131.0855 7.715936 +132.0809 1.24046 +133.0649 0.215341 +133.1012 3.78181 +134.06 0.459911 +134.0964 0.670195 +135.0804 39.448746 +135.1167 35.115608 +136.0756 58.989477 +137.071 0.829032 +137.0786 0.173416 +137.096 0.140651 +138.0548 8.866759 +139.0864 1.282423 +140.0706 1.17458 +141.0651 0.244098 +141.07 0.86904 +141.1019 0.248309 +142.0776 0.291123 +143.0856 3.284339 +144.0571 0.157121 +144.0808 0.391185 +144.0934 0.194142 +145.0647 0.938055 +145.1012 4.972902 +146.06 4.163434 +146.0964 3.825162 +146.109 1.298465 +147.0439 0.176002 +147.0681 0.152923 +147.0805 0.426684 +147.0919 0.132022 +147.1041 0.137515 +147.1167 0.148834 +148.0756 0.444578 +148.112 0.499369 +149.0709 7.27048 +150.0549 0.43586 +150.0916 0.23601 +150.1278 0.421572 +151.0865 1.112903 +152.0619 0.10965 +152.0706 0.581386 +152.1069 0.423016 +153.0701 0.341608 +153.1028 0.118772 +153.1387 0.138072 +154.0777 0.168979 +155.0812 10.975361 +156.0653 0.116383 +157.1011 0.417743 +157.1335 1.469414 +158.0964 0.68988 +159.068 0.157298 +159.0803 1.867882 +159.1167 1.609136 +160.0756 0.211977 +160.112 0.613605 +161.096 1.463367 +161.1323 0.149744 +162.0548 1.072239 +162.0912 3.73765 +162.1275 1.437298 +163.0862 0.527274 +163.1116 9.626723 +164.0704 0.643592 +164.1066 0.149366 +165.0545 0.176033 +165.0702 1.283027 +165.1018 0.148075 +166.0779 0.904405 +167.0813 25.116699 +168.0656 1.837207 +168.0933 0.125076 +169.1009 0.58294 +171.0802 0.546083 +171.1167 0.476842 +172.1119 0.137749 +173.096 1.578217 +174.0913 1.381379 +174.1037 0.460724 +174.1279 0.241189 +175.0867 0.114334 +176.0707 0.196857 +176.1069 2.384181 +178.0784 0.125702 +178.086 0.52857 +178.1225 0.226443 +179.0857 1.18137 +180.0932 0.997619 +181.1015 1.774799 +181.1335 2.361057 +182.081 0.132901 +183.1165 0.140502 +184.1119 0.212193 +186.0761 0.140873 +186.0911 0.440402 +186.1274 0.118131 +187.1118 0.449975 +188.1069 0.238043 +188.1431 0.570641 +190.1225 0.823138 +190.159 0.455568 +192.0654 0.732366 +192.0932 0.291554 +192.1132 0.186526 +193.1006 0.593546 +194.1087 0.500191 +194.1649 0.896988 +195.0762 9.0515 +195.1166 1.726369 +196.0603 2.015079 +200.1063 0.144341 +200.143 0.445806 +202.0858 1.524817 +203.1302 0.219581 +204.1381 0.816747 +207.1162 0.526285 +208.1245 0.154805 +209.1282 0.841023 +211.0713 0.818835 +213.0868 16.146606 +217.1008 0.162376 +218.1539 1.523153 +219.1124 0.741013 +220.1076 0.118576 +221.0924 0.147669 +222.1603 0.231167 +223.1073 0.29352 +226.1588 2.220294 +228.1383 0.108425 +229.1332 0.15973 +232.1243 0.239599 +237.1636 0.578844 +239.0659 1.444436 +239.1018 0.282432 +243.1338 0.159429 +246.1481 0.167485 +247.1074 0.200322 +248.0916 1.296034 +257.1275 0.174682 +265.1178 1.019622 +319.2008 0.120877 + +# SampleName = Pheniramine-N-oxide +# InChI = InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = OBBDJQMNZLQVAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.1648 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001011000010010000000000110000001100010101000000001100110110110110000001000011000101101111001011010111111000000000000000000000000000 +91.0541 0.176384 +118.0647 0.247404 +167.0728 1.086689 +168.0808 2.062848 +195.1044 0.102349 +196.1121 100 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +# InChIKey = RJKFOVLPORLFTN-LEKSSAKUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +67.0542 0.134552 +69.0699 0.331938 +71.0492 0.386133 +79.0543 1.008492 +81.0699 1.479946 +83.0492 3.699502 +85.0649 3.749277 +91.0541 0.114318 +93.0698 0.598016 +95.0856 1.868503 +97.0648 100 +99.0805 0.110237 +105.0699 0.478405 +107.0855 1.306887 +109.0648 72.083439 +113.0961 0.121398 +117.0699 0.139185 +119.0856 1.072004 +121.0647 0.248008 +121.1012 2.603461 +123.0804 6.838434 +131.0857 0.926129 +133.1012 1.32303 +135.0804 0.146967 +135.1169 1.275217 +137.0961 1.840047 +137.1325 0.139868 +139.1115 0.1407 +143.0857 0.384528 +145.1013 1.85902 +147.1169 1.912025 +149.0961 0.485261 +149.1326 0.858096 +151.112 0.916442 +155.0858 0.109921 +157.1014 0.918665 +159.1169 2.284962 +161.0958 0.102854 +161.1325 1.692189 +163.1117 1.656828 +163.1479 0.192874 +165.1276 0.55962 +169.1009 0.162026 +171.1168 1.216621 +173.1325 2.133501 +175.1118 0.570097 +175.1481 0.840605 +177.1273 2.530005 +179.1431 0.175158 +183.1167 0.544221 +185.1325 0.938603 +187.1118 0.7597 +187.148 1.256275 +189.1274 1.883284 +189.164 1.118997 +191.1431 1.360965 +197.1329 0.972335 +199.1484 0.906404 +201.1273 0.393651 +201.1638 2.342365 +203.1431 0.873218 +205.1588 0.503276 +207.1742 0.379188 +209.1324 0.542165 +211.1483 0.501575 +213.1271 0.336431 +213.1638 1.858345 +215.1431 1.387579 +215.1796 2.702602 +217.1584 0.153253 +219.1743 0.768923 +223.1482 1.469403 +225.1635 0.183337 +227.1429 0.171903 +227.1793 1.794883 +229.1588 1.257304 +231.1747 0.646532 +233.1901 1.407666 +237.1636 0.822041 +239.1794 3.036362 +241.1585 1.696844 +245.19 1.534093 +251.1794 0.482782 +253.1952 1.959336 +255.175 0.671442 +255.2109 4.840765 +257.1903 0.885473 +269.1895 0.584948 +269.2267 0.14526 +271.2058 0.623014 +273.2213 3.888606 +279.2107 7.125267 +297.2213 19.838901 +315.2319 88.279089 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 137 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +61.0284 4.402257 +67.0541 0.188428 +79.0388 0.27969 +81.0698 0.218062 +93.0699 0.311564 +95.0491 0.776391 +95.0854 1.191798 +97.0647 0.203221 +101.0232 5.067995 +107.0855 2.492825 +109.0647 0.351918 +109.1012 1.548292 +111.0803 0.34315 +115.0753 0.549197 +119.0338 0.919007 +119.0854 0.939987 +121.0646 1.028574 +121.101 0.719196 +123.0803 0.880231 +123.1165 0.253216 +125.0595 0.172343 +125.0959 0.358252 +131.0851 0.234412 +133.101 2.433927 +135.0802 4.567116 +137.0595 0.23599 +137.0958 2.878121 +139.0752 0.305101 +145.1008 0.288212 +147.0802 15.521009 +149.0959 3.281654 +151.075 1.14851 +151.1116 1.939199 +153.0908 2.35925 +159.0801 3.729131 +161.0595 0.328657 +161.0957 4.760621 +163.0751 0.291244 +163.1114 0.93456 +167.1065 1.464638 +169.0643 0.923394 +169.0859 0.237047 +171.0801 5.562637 +173.0958 5.371282 +175.1114 0.402552 +177.0907 3.980952 +179.1065 0.31103 +183.0801 0.795072 +185.0958 8.004768 +187.0751 4.208833 +187.1115 1.768872 +189.0905 0.729481 +191.1064 0.275964 +193.1217 0.362789 +195.1012 3.20018 +197.0815 0.236488 +197.0955 2.199013 +199.1112 1.734264 +203.1063 1.537284 +209.0957 1.223654 +209.1168 2.749393 +211.0749 0.344431 +211.096 0.687366 +211.1114 3.744057 +213.0905 0.461039 +213.1273 2.22306 +215.1065 2.552896 +219.1012 0.316592 +221.0957 1.752112 +223.1114 2.193549 +225.1271 2.317544 +227.1063 0.662319 +227.1426 6.709261 +235.1112 2.46632 +237.1126 0.909262 +237.1268 11.874999 +239.1067 1.338944 +239.1428 2.452949 +241.1219 1.23115 +241.1579 0.304562 +249.127 1.136445 +251.1059 0.303013 +251.1425 3.00822 +253.1217 2.558276 +253.1582 2.39028 +255.1374 2.191791 +257.1314 0.171802 +261.1266 2.249058 +263.1426 4.595194 +265.1217 0.314007 +265.1583 1.440494 +267.1374 2.952903 +267.1736 2.240382 +269.1893 2.289864 +273.1629 0.351329 +275.1426 5.325036 +276.1502 0.232636 +277.1222 0.971329 +277.1583 12.382466 +278.1662 1.203184 +279.1739 43.492993 +281.1532 1.330727 +281.1896 4.829483 +286.1351 0.247086 +289.1581 1.617575 +291.1739 30.752769 +293.1527 1.458172 +295.1326 1.387 +295.1689 5.648589 +296.177 0.196888 +297.1844 5.544771 +301.1583 20.688346 +304.145 0.172409 +307.1687 2.367068 +309.1843 47.187629 +311.1637 0.356697 +313.1798 0.336498 +319.1688 60.644714 +321.1643 0.373271 +325.1796 2.86229 +327.1948 10.178825 +337.1793 58.340084 +339.1751 1.582233 +351.195 2.739781 +353.1742 6.701208 +355.19 47.355957 +357.185 1.847123 +361.1791 1.597868 +369.205 1.309787 +373.2007 4.695474 +375.1958 0.744786 +379.19 23.58075 +397.2006 100 +399.1958 0.15772 +415.2111 38.730187 +417.2072 1.463763 +435.2175 7.984513 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0013520000265998533 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9561 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +52.0182 0.356951 +63.9851 0.286322 +72.9837 0.38509 +78.0337 0.193918 +78.9403 0.353232 +79.98 0.107329 +86.9995 0.119885 +87.9947 0.129848 +89.0258 0.129868 +93.0448 0.283455 +95.9902 0.556035 +96.9839 0.327017 +97.9792 0.336004 +99.9947 0.44506 +102.9404 0.283816 +104.956 3.289087 +105.0447 1.124841 +106.0285 0.103276 +106.0525 0.897508 +106.9824 0.248178 +107.9902 1.676167 +108.9981 0.409531 +111.9948 0.234707 +113.9742 0.24456 +114.0105 3.356121 +114.9945 0.1264 +115.9899 0.595578 +116.9559 0.217451 +119.9669 0.339462 +121.0396 0.95044 +122.0474 0.403675 +123.0011 3.289322 +123.9947 1.448946 +124.009 2.67599 +124.0393 0.412518 +124.9929 0.331248 +125.0026 0.59317 +126.0106 0.341279 +127.9897 0.47851 +128.9974 0.604241 +129.0214 1.938153 +130.0054 1.167023 +131.9669 17.907877 +132.9509 2.915907 +133.0396 0.649318 +134.0475 1.521397 +139.0058 0.338601 +139.9897 8.48524 +140.9977 0.338176 +141.0119 1.295845 +141.0213 3.161556 +141.9513 14.804991 +142.0055 4.386547 +143.9669 1.705647 +143.9846 0.105799 +144.9509 0.51928 +150.9962 0.615157 +151.0057 0.824584 +152.0136 1.358244 +153.0215 0.466691 +153.969 0.487262 +155.0007 0.676037 +155.9846 7.289684 +157.0163 15.867671 +158.0003 14.48124 +158.978 0.421269 +159.9618 8.221842 +160.9459 0.830617 +167.0008 0.302036 +168.9925 0.290588 +169.0068 0.3471 +169.0163 2.133751 +169.9462 14.736134 +171.9795 0.766131 +173.0113 2.443167 +173.9952 2.044061 +177.9724 2.338119 +179.0117 0.481123 +184.0032 0.328499 +185.0015 0.879021 +186.9727 0.127279 +187.9567 19.796017 +192.983 0.103802 +203.9518 47.670812 +204.9834 100 +205.9671 0.988751 +207.9832 0.301023 +214.9677 40.442486 +215.9752 0.855262 +216.9833 0.326356 +220.9783 51.442632 +223.9779 0.744809 +230.9626 54.66683 +232.9782 6.569685 +242.9738 30.491359 +243.9712 0.211961 +247.9652 0.760969 +268.9455 0.245893 +278.9296 63.317782 +286.9558 6.29911 +295.9562 19.779629 + +# SampleName = Mianserin +# InChI = InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 +# InChIKey = UEQUQVLFIPOEMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999992359662 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.1699 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +58.0649 0.529022 +208.1121 0.912578 +263.1543 0.524525 +265.1697 100 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009331999876849295 +# MSLevel = MS2 +# IonizedPrecursorMass = 1000.5037 +# NumPeaks = 133 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +70.0299 4.552242 +71.0251 5.844693 +71.0503 3.07277 +72.0091 5.145208 +72.0455 20.219288 +73.0295 7.736324 +73.0408 6.511163 +74.0248 25.780805 +80.0506 8.854253 +81.022 3.443373 +81.0457 3.815851 +82.0173 7.700509 +82.0298 20.880634 +82.0662 19.550969 +83.0251 8.57888 +83.0503 0.766657 +84.0455 36.161541 +84.082 6.808452 +85.0297 0.880601 +85.0407 4.913904 +86.0248 0.800954 +86.0612 1.0213 +87.0564 27.796674 +88.0404 4.065513 +91.0553 2.905412 +92.0506 1.141245 +93.0346 21.248913 +93.0458 1.346956 +94.0299 4.960748 +94.0663 6.060865 +95.0251 12.332683 +95.0377 1.303622 +96.033 5.295655 +96.0454 12.125027 +96.082 6.723871 +97.0044 2.700696 +97.0407 19.981058 +98.0122 7.255382 +98.0248 3.820381 +98.0612 1.087546 +99.02 3.341739 +99.0564 21.717617 +100.0401 0.757478 +101.0722 1.314343 +102.0562 1.04554 +106.0663 3.044165 +107.0252 0.986576 +107.0377 0.940633 +107.0501 2.037998 +107.0615 3.349566 +108.0217 4.992341 +108.0329 14.477794 +108.0455 4.358888 +109.0169 13.198934 +109.0408 41.096554 +110.0248 90.646754 +110.036 9.449353 +111.0201 12.102921 +111.0325 1.19594 +111.0564 7.407513 +112.0405 19.832295 +112.0768 14.777882 +113.0357 12.019384 +113.0722 1.166244 +117.0346 39.749408 +118.0297 1.44565 +119.0502 100 +120.0454 4.334458 +121.0294 1.492138 +121.0407 4.321911 +121.0534 1.017908 +122.0246 0.990228 +122.0362 0.995945 +122.0486 6.455661 +122.0612 1.339912 +122.0976 3.029673 +123.02 3.716256 +123.0327 10.129888 +123.0441 5.283131 +123.0564 9.281497 +124.0279 2.808806 +124.0404 32.429251 +124.0515 3.578356 +125.0356 3.756435 +125.0594 25.08094 +125.0721 3.959562 +126.056 0.956074 +127.0513 17.961656 +127.0875 0.908138 +128.0354 38.731287 +129.1034 31.235991 +130.087 1.349257 +131.0376 6.754326 +131.0501 0.66035 +132.0455 1.640166 +133.0406 1.090345 +133.0534 12.919529 +134.0613 7.261881 +135.0326 6.517519 +135.0563 1.690236 +136.0403 1.257751 +136.0515 1.484833 +136.0641 1.075924 +136.077 0.751477 +137.048 0.895473 +137.0593 0.675055 +137.0719 1.292498 +138.0434 12.839597 +138.0559 1.497261 +138.0801 1.112379 +139.0514 0.997154 +139.0877 13.298268 +143.05 0.741966 +144.0454 13.905488 +145.0295 9.51975 +148.0764 0.972629 +149.0719 1.572425 +150.0561 10.397054 +150.0672 1.145989 +153.067 2.93774 +153.1032 5.703164 +154.0987 0.785845 +155.0826 2.70276 +155.1189 5.050025 +157.1343 0.72847 +160.0402 4.479213 +162.0559 1.639407 +165.1032 8.356898 +167.0825 1.122555 +170.0607 1.266787 +180.1143 3.371293 +182.1297 18.557301 +193.073 2.514054 + +# SampleName = Pramoxine +# InChI = InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 +# InChIKey = DQKXQSGTHWVTAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000000000110000000010110100000000101111110101110001111001000011000011111101011011111111111000000000000000000000000000 +50.0152 4.258125 +51.023 18.154796 +53.0022 12.816806 +53.0386 7.217909 +53.9974 3.094459 +54.0338 6.717895 +55.0179 7.961796 +55.0417 2.620818 +55.0543 0.557456 +56.0495 100 +57.0573 3.900706 +58.0651 7.900921 +65.0386 41.651799 +66.0464 1.389775 +67.0417 1.311357 +67.0543 3.565187 +67.9892 0.742129 +68.0495 3.873159 +68.9971 3.96474 +70.0651 39.222095 +71.073 0.373359 +72.0444 1.792946 +72.0807 5.646086 +77.0385 4.269324 +79.0542 1.433839 +81.0335 5.400542 +82.0413 0.470461 +82.0651 0.783739 +84.0808 0.510768 +85.0522 0.370564 +86.0601 1.925056 +91.0542 0.310876 +95.0492 7.945332 +100.0757 11.376937 +103.0544 0.449387 +105.0447 4.003615 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 127 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +51.0228 0.248516 +53.002 0.135804 +55.0178 1.114954 +63.0229 0.343224 +65.0386 2.366248 +67.0178 5.489585 +68.9971 10.844286 +69.0335 0.83101 +71.0128 0.445392 +77.0385 0.448132 +79.0542 0.129919 +81.0335 1.083671 +83.0127 0.31883 +85.0284 0.156534 +89.0385 1.980787 +91.0543 42.686702 +93.0336 0.136405 +94.0413 0.159468 +95.0128 1.84357 +95.0491 0.396098 +97.0285 0.990487 +103.0543 1.031967 +105.0335 1.376543 +105.0447 0.304555 +105.0699 0.573574 +107.0492 4.491696 +109.0285 2.168884 +109.0648 0.294523 +111.0077 4.120959 +115.0543 1.719281 +116.062 0.110116 +117.0335 0.809634 +117.0699 2.066609 +118.0412 0.411914 +119.0492 17.920111 +121.0285 7.598138 +123.0078 0.581225 +123.0441 0.445218 +125.0234 0.585147 +127.0391 0.408108 +128.0621 1.443081 +129.0698 1.968125 +131.0492 7.418638 +131.0856 2.714568 +132.0568 0.110114 +133.0284 1.845164 +133.0648 1.330731 +134.0364 0.452053 +135.044 3.061273 +137.0234 3.480493 +139.0543 0.121585 +141.0699 12.636341 +143.0857 0.113405 +144.057 1.160493 +145.0285 18.682107 +145.0649 4.705867 +147.0441 3.977139 +147.0805 3.562914 +149.0234 31.926867 +150.0313 1.657762 +151.039 0.132323 +152.062 1.232517 +153.0183 100 +155.0492 1.83854 +155.0599 0.565585 +157.0649 1.327843 +159.0441 14.776635 +159.0805 4.713463 +160.0516 0.10231 +161.0599 0.599745 +163.039 0.734763 +165.0183 10.764778 +167.0341 0.778221 +168.0571 0.598034 +169.0649 23.58857 +170.0729 0.1562 +171.0287 0.168148 +171.0439 0.295462 +171.0803 0.151395 +172.0522 0.33165 +173.0599 4.929913 +174.0676 0.535102 +175.0755 3.555646 +177.0184 0.404326 +177.0548 0.480993 +178.0259 0.918947 +179.0491 0.618554 +179.0605 0.138788 +181.0648 1.584463 +183.029 2.721226 +183.0441 3.251995 +184.052 0.528431 +185.0599 2.010616 +187.0391 3.700441 +187.0754 9.081061 +191.034 1.571212 +195.0554 0.103593 +197.0598 27.20568 +198.0674 0.593003 +199.0755 0.133895 +200.0469 3.92401 +201.0547 4.324257 +203.034 0.365652 +203.0706 0.618154 +205.05 0.276389 +207.0438 0.159949 +209.045 0.10633 +211.0391 1.766966 +213.0547 3.008225 +214.0625 0.363869 +215.0704 76.254914 +216.0423 0.144282 +219.0656 1.073586 +224.0465 0.135214 +225.0548 7.278477 +226.0625 1.358458 +227.0705 1.814216 +228.0418 1.901296 +229.0497 1.557282 +235.0393 0.335791 +241.0498 0.740689 +242.0575 2.017168 +243.0654 46.133696 +247.0602 0.505367 +252.0414 0.171389 +253.0497 28.712715 +271.0602 92.985342 + +# SampleName = Microcystin-RR +# InChI = InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35+,36+,37-,39+/m0/s1 +# InChIKey = JIGDOBKZMULDHS-MANBMOCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009159999990515644 +# MSLevel = MS2 +# IonizedPrecursorMass = 1038.5731 +# NumPeaks = 230 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001110011000111111111011111111111111111111000000000000000000000000000 +72.0808 0.198725 +77.0386 0.465322 +79.0543 2.580302 +82.0288 0.546132 +82.0652 1.256589 +83.0605 0.233448 +84.0445 10.256789 +85.0761 0.922001 +86.0602 0.539796 +87.0792 1.149862 +91.0542 9.958982 +93.07 7.732174 +94.0653 0.367386 +95.0492 3.721329 +95.0605 1.45868 +95.0857 1.489728 +96.0443 0.327165 +96.081 0.880486 +97.0761 3.416671 +98.0601 3.124229 +99.0917 1.869874 +100.0757 0.311656 +100.087 0.502721 +101.0712 0.303173 +102.0467 0.242459 +102.055 1.356584 +103.0543 20.991176 +104.0577 0.206869 +105.07 20.007109 +107.0856 37.520739 +108.0889 0.488329 +109.0649 1.038269 +109.0762 0.27236 +110.0601 0.555173 +110.0716 0.218879 +112.087 30.80199 +113.071 7.633973 +114.0551 0.366401 +114.0663 0.471688 +114.1027 4.814402 +115.0544 3.439839 +115.0867 23.412034 +116.0707 1.716046 +117.07 9.578527 +119.0691 0.349951 +119.0857 2.138192 +120.057 0.352391 +120.0808 2.936721 +121.0647 0.31461 +121.1012 0.487785 +123.0916 0.946389 +124.076 1.383501 +124.0872 0.376104 +124.1123 2.72259 +125.0711 1.712768 +126.0662 0.350392 +127.0867 66.40002 +128.0707 0.386806 +128.0899 0.407769 +129.0702 0.410885 +129.1135 0.832752 +130.05 2.511811 +130.0976 1.832682 +131.0857 3.637682 +132.081 0.276388 +133.1014 1.760663 +135.0805 100 +135.1169 30.075641 +136.0838 0.556393 +136.1119 0.250912 +137.0709 0.369385 +137.1077 0.347128 +138.055 4.663469 +138.0664 0.958194 +138.0914 0.344762 +139.0866 1.634354 +139.0977 2.220105 +139.1231 1.019128 +140.0708 0.64989 +140.0818 6.935247 +141.0658 3.323645 +141.1021 0.534504 +142.0976 0.249501 +143.0859 1.161211 +145.1014 2.350721 +146.1093 0.293456 +147.0808 0.335515 +149.0712 1.361097 +150.1029 1.40442 +150.1279 0.314213 +151.0867 1.71656 +152.0707 2.165977 +152.0812 0.255528 +152.1182 0.527624 +153.1023 2.769206 +154.0976 0.434289 +155.0816 24.131885 +156.1246 3.18287 +157.1085 16.43292 +158.0924 6.814392 +159.1169 0.30163 +160.1121 0.345408 +161.0963 1.430837 +162.1032 0.313552 +162.1277 1.400554 +163.0867 1.070287 +163.1118 15.126966 +164.0708 0.32174 +164.1187 0.499281 +165.1024 1.516248 +166.0864 0.474172 +166.0976 0.424322 +167.0816 11.431319 +168.0652 1.7812 +169.0966 1.583298 +171.1124 2.195128 +173.0967 0.404799 +174.1351 10.55567 +175.119 8.328039 +178.0974 1.711165 +179.0811 0.313243 +180.1132 1.393497 +181.0972 0.866079 +181.1446 0.251838 +182.0818 0.21763 +182.1039 1.787109 +182.1295 0.358845 +183.0878 4.809712 +185.1398 0.43398 +186.1242 0.389467 +188.1071 0.271493 +190.0977 0.998738 +191.0816 1.560703 +192.1135 0.280431 +193.0972 1.817907 +194.0925 0.423734 +194.1287 0.349569 +195.0765 8.489026 +195.1169 0.769216 +195.1244 0.720365 +196.0599 1.839914 +196.1082 2.28273 +197.1398 3.228663 +198.1237 2.11448 +199.1075 0.435906 +200.1141 12.181527 +201.0982 3.58936 +205.0975 0.219776 +206.0927 1.274627 +208.1081 2.713182 +209.0922 3.492894 +209.1324 2.440542 +210.124 1.909125 +211.0715 2.138971 +211.1191 7.083739 +212.1035 0.357772 +212.1513 0.447814 +213.0871 32.534736 +213.1346 6.365961 +214.1342 0.334148 +214.1667 0.846439 +217.1336 1.551501 +218.1539 2.597252 +219.1239 0.34016 +220.1085 1.0156 +221.0923 1.235847 +222.1241 2.287772 +223.1083 1.133147 +223.1193 4.64599 +224.103 2.332521 +225.1347 3.915378 +226.1187 7.252607 +226.1589 2.830876 +227.1028 1.882855 +228.146 0.554806 +229.1305 0.401374 +234.1242 1.02226 +237.1637 3.206215 +238.1187 3.543332 +239.0664 10.443107 +240.1453 1.563261 +241.1293 1.672091 +243.1452 0.43276 +244.1293 1.666887 +244.1409 0.341807 +246.1488 2.091179 +248.1033 0.377456 +250.1302 1.133397 +251.1143 1.346925 +251.1504 1.395893 +252.0976 0.652389 +252.1341 0.936966 +258.1564 1.395261 +258.1858 1.880297 +263.1141 1.144761 +263.1867 1.064921 +265.1587 1.289313 +267.1568 0.919384 +268.1406 3.630184 +269.1248 5.693932 +269.1612 0.939612 +272.1354 0.244811 +277.1302 0.309759 +278.1501 0.514923 +280.1408 0.392127 +280.2131 2.967799 +282.1855 1.130178 +283.1879 1.322698 +285.1673 3.638211 +285.2035 1.170619 +286.1511 3.43218 +294.1563 7.120462 +303.1774 3.078701 +311.1829 4.996441 +312.1671 1.317142 +328.2098 1.06495 +329.1935 6.964707 +345.1921 0.498076 +347.1976 1.204637 +357.1889 0.942596 +365.1936 2.745156 +368.2409 6.88428 +383.2035 0.360829 +389.2065 0.248192 +408.2003 0.958782 +469.3293 1.737465 +488.3234 1.056659 +523.2641 0.974409 +571.3606 1.453697 +659.3913 0.386997 + +# SampleName = Orphenadrine +# InChI = InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 +# InChIKey = QVYRGXJJSLMXQH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999999519554 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1852 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001001001101111011011110111111000000000000000000000000000 +50.0151 0.163034 +51.0229 0.299807 +53.0386 0.919808 +63.0228 0.224204 +65.0385 0.297096 +77.0385 1.233864 +78.0464 0.27842 +79.0542 0.229124 +89.0385 0.348267 +91.0542 1.034394 +95.0491 2.358723 +102.0464 0.401156 +103.0542 1.973516 +104.062 0.215466 +105.0447 1.644788 +115.0542 13.697227 +116.062 0.211922 +126.0463 0.116772 +127.0543 0.158355 +128.062 0.671167 +129.0698 0.148831 +139.0542 1.334671 +140.0621 0.141932 +141.0699 7.987771 +145.0649 0.112007 +151.0542 0.14039 +152.062 4.158856 +153.0698 0.587627 +155.0605 0.265228 +163.054 0.578278 +164.062 2.42154 +165.0699 100 +166.0777 5.281777 +168.0569 0.698586 +169.0646 0.316839 +176.0624 0.324577 +177.0697 0.630356 +178.0777 10.580538 +179.0604 0.126462 +179.0854 1.437545 +196.0514 0.2962 + +# SampleName = Microcystin-YR +# InChI = InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1 +# InChIKey = OWHASZQTEFAUJC-NOEZPATISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.043636000100377714 +# MSLevel = MS2 +# IonizedPrecursorMass = 1043.5208 +# NumPeaks = 211 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011110011111111011110011000111111111111111111111111111111000000000000000000000000000 +72.0091 1.628629 +72.0455 8.506955 +73.0295 3.668064 +73.0407 23.973472 +74.0248 10.709403 +80.0506 3.740036 +81.022 0.308308 +81.0459 1.485393 +82.0173 0.524529 +82.0299 9.918282 +83.0251 15.825444 +83.0615 1.432151 +84.0455 13.729424 +85.0293 0.219901 +85.0407 3.876237 +86.0247 0.421196 +86.0612 0.950351 +87.0564 16.818029 +88.0405 1.401895 +91.0553 0.495251 +92.0506 0.496399 +93.0346 8.172488 +93.0458 0.429323 +94.0299 1.896673 +94.0664 0.303456 +95.0252 1.809415 +95.0377 0.560875 +95.0615 0.531856 +96.009 0.287214 +96.033 1.65848 +96.0455 3.997984 +97.0042 0.338047 +97.0408 6.302605 +97.0773 0.325462 +98.0122 2.491812 +98.0248 3.432539 +98.0358 0.278918 +98.0611 2.41922 +99.02 16.423262 +99.0564 31.783836 +100.0041 0.485672 +100.0404 2.350321 +101.0357 1.045928 +101.072 3.130872 +102.0561 1.291302 +106.0425 0.960279 +106.0661 0.303152 +107.0253 0.243483 +107.0379 0.293056 +107.0503 4.869328 +107.0615 0.498718 +108.0217 0.975734 +108.0329 2.399837 +108.0455 2.27397 +108.0818 1.364783 +109.0408 100 +110.0248 52.92862 +111.0201 4.952534 +111.0563 4.626452 +112.0404 14.98913 +112.0767 1.20213 +112.088 0.913712 +113.0357 23.94182 +113.072 5.450711 +115.0515 1.598574 +117.0347 0.4732 +119.0502 49.476316 +120.0454 3.749188 +120.0817 0.505899 +121.0407 0.525632 +121.0533 1.184143 +121.0771 0.514364 +122.0248 0.896929 +122.0486 1.390278 +122.0612 2.501807 +122.0976 2.79717 +123.0327 2.829994 +123.0441 1.243035 +123.0564 9.28297 +124.028 1.668667 +124.0404 23.094001 +124.0516 15.010393 +124.0768 1.30992 +125.0356 4.982419 +125.0594 1.180057 +125.072 7.738876 +126.0564 1.731173 +126.0673 27.298458 +127.0513 20.075365 +127.0874 1.684313 +128.0354 99.617581 +129.0387 0.28584 +129.0669 0.518878 +130.0508 1.15688 +130.0986 2.776684 +131.0376 1.092146 +131.0867 4.441985 +132.0455 0.458995 +133.0534 3.047216 +134.0612 6.367215 +135.0326 0.51298 +135.0451 0.543214 +135.0564 2.701459 +136.0404 1.865988 +136.0514 1.819455 +136.0646 0.432385 +136.0768 2.598397 +137.0355 0.261595 +137.0483 0.510695 +137.0592 0.339105 +137.072 3.417253 +137.1083 0.325293 +138.0435 5.870748 +138.0559 3.054094 +138.0672 2.281242 +139.0513 4.666097 +139.0748 0.316694 +139.0876 2.474578 +140.0717 1.069667 +140.083 4.394507 +141.0669 2.770133 +142.0621 14.30411 +144.0454 4.585198 +144.0778 38.100567 +145.0296 0.264217 +146.061 0.488329 +147.0327 0.311707 +147.0451 0.939376 +147.0563 0.243168 +148.0282 0.247952 +148.0401 0.266592 +148.0768 1.201174 +149.072 1.976963 +150.0559 11.695526 +151.0384 1.0834 +151.0511 1.086281 +151.0876 2.056961 +152.0464 3.74204 +152.0717 1.219915 +152.0828 5.156046 +153.0668 19.493216 +153.1033 1.957738 +154.0624 0.541661 +154.0985 4.932621 +155.0826 1.079471 +156.0777 5.348449 +157.053 1.091673 +158.0932 0.550643 +160.0402 2.471438 +160.0769 0.440839 +161.072 0.931081 +162.0559 44.709645 +163.0402 0.540996 +163.0877 3.02503 +164.0591 0.808343 +164.0715 2.182457 +164.0827 0.408229 +165.0669 2.308324 +166.0622 1.289828 +166.0984 3.733631 +167.0825 6.268453 +168.0414 1.323461 +168.0777 0.523853 +168.1141 4.612967 +169.0378 0.800902 +169.0493 4.405436 +169.0981 1.157893 +170.057 8.793538 +170.0933 10.127344 +171.0772 0.431192 +171.1178 1.06154 +172.0766 1.961869 +172.1089 0.37338 +174.0557 0.284647 +177.0668 1.141955 +177.1031 0.399483 +178.087 0.256822 +178.0984 1.211304 +179.0826 2.64636 +180.0663 0.849766 +180.078 2.324026 +180.1142 7.536905 +181.062 0.546827 +181.0982 9.634974 +182.0935 2.494254 +184.1088 1.601253 +186.0924 0.23673 +186.1249 0.367155 +192.0778 0.318697 +193.073 1.280361 +194.0929 0.397232 +194.1301 0.463824 +196.109 0.50026 +198.089 0.332587 +198.1247 2.891959 +202.0877 0.364386 +203.0828 0.407306 +205.0613 0.29327 +205.0985 2.0746 +206.0934 2.598374 +206.1297 0.262011 +207.0774 1.320422 +207.1139 0.388722 +208.1093 0.301712 +209.1044 14.916336 +211.0724 0.391491 +211.1203 0.301914 +215.0827 1.054134 +221.0932 0.301171 +227.115 4.074616 +250.1191 0.336696 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1911 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +83.0853 3.408293 +111.0804 0.455527 +132.0801 0.316366 +146.0963 0.624242 +174.0913 0.253358 +175.1231 0.176216 +203.1177 50.923209 +285.1959 0.415982 +313.1909 100 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 192 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +53.0022 0.275098 +53.0386 1.039865 +54.0338 9.074661 +55.0178 0.610965 +55.0416 1.457608 +55.0543 0.113236 +56.0495 7.544134 +57.0573 0.28897 +58.0651 0.762636 +63.0229 0.156943 +65.0386 2.909069 +66.0464 0.130741 +67.0291 0.107461 +67.0417 0.129257 +67.0543 0.298607 +68.0369 3.704176 +68.0495 0.84869 +69.0447 10.704166 +70.0651 13.04657 +71.0603 4.018176 +75.0229 0.14814 +77.0384 0.93992 +78.0464 0.159355 +79.0542 7.289138 +80.0131 0.168335 +80.0494 1.312639 +81.0447 100 +82.0525 59.15711 +83.0603 1.790026 +84.984 0.155214 +85.0284 0.10193 +86.06 2.038246 +89.0385 1.00706 +90.0464 0.110087 +91.0542 5.336562 +92.0495 0.266854 +93.0337 0.468875 +93.0574 0.486685 +93.0699 0.653602 +94.0413 2.781861 +94.0651 1.179823 +95.0492 3.7956 +95.0604 0.899627 +96.0443 0.459083 +98.9996 1.590719 +99.0229 0.138462 +102.0464 0.526821 +103.0542 5.525353 +104.0494 1.130965 +104.062 0.589694 +105.0337 0.130287 +105.0448 1.601826 +105.0572 0.518336 +105.0699 1.393371 +106.0651 3.228314 +107.0492 4.445561 +107.0604 0.873907 +107.0729 0.463732 +108.0444 0.84966 +108.057 0.16294 +108.0807 0.101769 +108.9841 0.329887 +109.0397 2.363952 +109.0523 0.432292 +109.0761 0.551935 +111.0441 1.678119 +111.0555 0.236736 +112.0757 8.119278 +115.0542 7.92229 +116.0495 0.158633 +116.062 1.369246 +117.0573 3.606649 +117.0699 2.351739 +118.0413 0.277765 +118.0651 5.468387 +119.0492 0.371058 +119.0603 0.108507 +119.073 1.261356 +119.0856 0.391936 +120.0444 28.712881 +120.0808 4.709915 +121.0396 3.326355 +121.0521 1.277439 +121.0646 0.805485 +121.076 0.269688 +122.06 12.269041 +122.9996 12.715047 +124.0075 0.979666 +125.0152 1.789994 +125.9868 0.114422 +126.9945 1.059289 +127.0502 17.316286 +128.0024 0.272857 +128.0621 2.155166 +129.0101 0.455966 +129.0699 1.543417 +130.0652 7.848721 +131.0492 2.516216 +131.0604 0.816223 +131.073 3.40637 +132.0444 0.129466 +132.057 1.784977 +132.0808 2.232826 +132.9608 0.435805 +133.0522 1.44677 +133.0648 0.150234 +134.06 8.610906 +134.9995 0.41588 +135.0678 2.250216 +136.0075 2.650993 +136.0757 7.521039 +137.0153 0.616452 +139.0057 0.834349 +139.0308 0.529301 +141.0572 0.132059 +142.0652 0.296885 +143.073 2.025675 +144.0565 0.355701 +144.0808 3.229486 +144.9606 0.394905 +145.005 0.126122 +145.0526 0.132397 +145.0648 0.922016 +145.0885 0.695771 +145.9684 0.647041 +146.0601 3.167176 +146.0964 2.920893 +146.9763 0.533143 +147.0555 0.125424 +147.068 0.716348 +148.0757 3.905741 +149.0153 3.475423 +150.0231 4.754556 +151.0312 0.633247 +154.0652 0.372096 +154.9896 0.317705 +155.0603 1.062308 +155.073 0.305719 +156.0684 0.607202 +156.0809 1.341244 +157.0889 0.319253 +157.9685 5.485321 +158.06 1.252591 +158.0968 0.683711 +158.9763 28.388744 +159.0679 1.86649 +160.0758 2.386274 +161.0709 0.123032 +161.0836 0.140461 +161.9637 0.100763 +162.0106 0.282909 +162.0913 0.364526 +162.9712 0.356664 +163.0058 0.743593 +163.0309 0.276569 +163.0867 0.37878 +167.0259 0.756664 +167.0815 2.239472 +168.0681 0.147893 +169.0761 0.116098 +169.9685 16.955669 +170.9762 2.864525 +171.9837 0.117503 +172.0756 1.083864 +172.9556 10.33332 +172.9669 3.904334 +174.0914 3.172133 +174.971 0.613492 +176.0707 0.149177 +176.107 0.139602 +177.0341 0.331958 +177.0785 0.129119 +177.1024 0.644427 +178.0862 0.12934 +182.9764 0.479707 +184.0759 0.122983 +184.9917 0.593969 +185.9633 2.622347 +186.9713 0.390411 +189.9581 0.134417 +191.0368 0.129738 +192.1021 0.727427 +198.971 0.138197 +203.0371 2.673122 +204.0213 0.498852 +204.0451 0.279019 +205.0288 1.000419 +236.998 0.26548 +239.998 0.325362 +252.9928 1.137936 +255.0087 0.905336 +267.0088 0.638654 + +# SampleName = Risperidone +# InChI = InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = NZCJCBZLNHDNCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.107 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000000100100010010100000001000001000001000101001011010111111000000000000000000000000000 +53.0022 0.293454 +62.015 0.13565 +63.0229 1.489016 +65.0385 41.144018 +84.0444 0.137114 +89.0383 0.167459 +91.0541 100 +115.054 0.119882 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 228 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +51.0228 0.155336 +53.0385 0.695354 +55.0542 4.573687 +57.0335 1.469325 +57.0699 3.354744 +59.0491 1.354532 +65.0384 0.167668 +67.0542 7.104241 +69.0335 3.519574 +69.0698 10.046348 +71.0491 1.74025 +71.0854 0.892603 +73.0646 0.55887 +77.0384 0.908414 +79.0541 4.167946 +81.0699 32.680951 +83.0491 13.916907 +83.0855 7.756445 +85.0647 3.60161 +91.0542 3.769718 +93.0699 23.070973 +95.0491 6.886788 +95.0855 75.136015 +97.0648 7.416672 +97.1012 5.256298 +99.0804 1.531164 +105.0699 13.992494 +107.0855 58.484138 +109.0648 7.331981 +109.1012 43.036522 +111.0804 6.600517 +111.1168 2.08468 +113.0595 0.213534 +113.0961 1.269693 +117.0697 0.821637 +119.0855 47.027253 +120.0931 0.209874 +121.0648 6.95473 +121.1012 65.959264 +123.0804 8.919315 +123.1168 32.213159 +125.0598 1.056057 +125.0961 5.616582 +127.0753 0.247534 +127.1119 0.688978 +129.0695 0.136934 +131.0856 5.397472 +133.1012 35.613731 +135.0804 18.102256 +135.1168 86.254595 +137.0961 5.288163 +137.1325 9.812382 +139.0753 2.587492 +139.1117 11.328133 +141.091 1.977944 +141.1271 0.245541 +143.0856 2.747497 +145.1012 12.236422 +146.1085 0.200902 +147.0805 2.118704 +147.1168 24.692114 +149.0961 75.192684 +149.1325 20.496639 +151.0752 0.606928 +151.1118 5.441788 +151.1481 1.16037 +153.0908 0.980413 +153.1274 4.734068 +155.0856 0.301305 +156.0932 0.155908 +157.1012 9.456207 +159.0808 1.121989 +159.1168 16.971627 +161.0961 9.434588 +161.1325 30.282819 +163.1117 7.644685 +163.1481 12.911616 +165.0913 1.082941 +165.1274 3.248634 +165.164 0.675711 +167.1068 3.692375 +169.1012 1.736416 +171.1168 9.876616 +173.0959 1.50639 +173.1325 28.757087 +175.1118 7.360739 +175.1481 55.79736 +177.1274 4.878624 +177.1638 26.277337 +179.1066 3.964278 +179.1429 5.032886 +181.1221 1.185295 +183.1169 2.429363 +184.1248 0.2901 +185.1325 5.269741 +187.1119 1.543864 +187.1481 14.088925 +189.1274 6.546784 +189.1638 100 +191.1429 3.41062 +191.1794 10.659128 +193.1224 2.30156 +193.1589 2.977068 +195.1166 0.249989 +197.1324 6.811691 +199.1481 19.161837 +201.1273 2.613867 +201.1637 10.334422 +203.1066 0.358708 +203.143 3.955328 +203.1795 2.809725 +205.1222 1.938574 +205.1588 2.005036 +207.1379 1.234513 +207.1744 4.853809 +209.1324 0.770831 +209.1895 0.21298 +211.1482 5.172771 +213.1638 12.722798 +215.1431 17.702282 +215.1795 7.261881 +217.1587 36.335104 +217.1946 2.079688 +219.1381 4.472564 +219.1743 1.868958 +221.1536 6.356533 +223.148 0.320303 +225.1637 3.316587 +227.1433 0.94087 +227.1794 10.111651 +228.187 0.202947 +229.1587 5.387762 +229.1951 5.535537 +231.1745 5.570725 +231.2111 0.560956 +233.1537 1.942568 +233.1903 0.809443 +235.1693 49.165004 +237.1636 0.91753 +237.1844 0.244055 +239.1795 2.846475 +241.195 6.839522 +243.1382 1.017314 +243.1746 1.823998 +243.2107 5.649436 +245.1536 8.580244 +245.19 10.73884 +247.1693 0.775644 +249.1497 1.329925 +249.1849 0.219483 +251.1798 0.60588 +252.1875 0.182055 +253.195 15.375097 +255.1742 0.777121 +255.2106 3.838974 +257.1539 1.208456 +257.1898 7.917435 +257.2264 0.723019 +259.1691 2.946806 +259.2058 2.095112 +261.1485 12.833246 +261.185 1.180373 +263.1642 11.086427 +265.1948 1.529167 +267.2106 7.226519 +269.1901 0.98735 +269.2257 1.723134 +271.2056 35.866161 +273.1849 4.129534 +273.2211 1.558135 +275.1641 2.306207 +275.2004 2.610331 +277.1801 3.577362 +277.2163 0.360732 +279.2114 1.061906 +281.2267 1.360145 +283.2054 1.620597 +285.1855 1.992814 +285.2209 5.02441 +287.1644 0.207634 +287.2004 2.495197 +287.2363 0.273429 +289.18 1.987489 +289.2163 4.123182 +291.1955 5.761168 +293.2264 1.006715 +297.2219 1.031077 +299.2005 10.278612 +299.2369 0.936515 +301.1799 0.342625 +301.2163 2.907872 +303.1954 4.002431 +303.232 1.568399 +311.2007 0.830486 +311.2375 1.766617 +313.2162 4.390012 +313.2528 0.22841 +315.1955 0.366213 +315.2323 1.521235 +317.2112 69.064058 +319.2421 0.594261 +323.236 0.215978 +325.2165 0.841292 +327.2325 1.585945 +327.2676 0.77195 +329.2112 3.439833 +329.2468 0.34595 +331.2267 3.929986 +337.2528 0.306351 +339.232 0.87916 +341.2474 0.982367 +343.227 0.745678 +345.2422 0.334654 +351.2677 0.952142 +355.2636 0.627144 +357.2423 0.703616 +359.2571 0.28848 +365.2479 0.711936 +368.2706 0.26771 +379.263 0.832278 +379.3361 0.223404 +383.2576 0.244071 +389.3202 4.699009 +407.331 16.123989 +425.3414 11.860604 +435.3259 4.955458 +453.3366 4.871635 +471.347 43.891422 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1648 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +57.0573 0.204497 +58.0525 0.141895 +58.065 0.771553 +69.0572 0.157814 +70.0651 16.123835 +71.0603 1.418483 +71.0728 1.764755 +72.0807 11.986705 +73.076 1.249202 +74.06 0.742808 +85.076 1.526983 +86.0838 2.791824 +88.0757 0.342483 +144.0808 0.258975 +158.0964 1.991319 +160.1121 0.241085 +172.1121 0.145804 +178.0771 0.622615 +179.0854 0.91251 +191.0854 13.678487 +192.0809 0.345617 +192.0929 0.345972 +193.0883 2.65389 +194.0967 0.385626 +195.0807 0.263486 +206.0964 0.968198 +207.1043 0.442914 +208.112 5.36765 +218.0967 0.22742 +219.1041 0.632435 +220.1121 22.354536 +221.1199 9.173786 +224.1066 0.599754 +232.1119 0.193902 +234.1274 0.56438 +235.1227 0.234054 +236.131 0.225594 +238.1227 0.232465 +248.1306 1.752212 +249.1386 1.457129 +263.1542 100 +264.1619 88.037195 +266.1415 0.375912 +281.1647 40.757971 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +51.0241 0.298834 +61.0084 1.911219 +62.0162 1.292895 +63.0241 31.532862 +63.9955 11.113298 +65.0033 100 +67.019 0.916925 +68.9983 1.031857 +73.0084 0.220635 +75.0241 0.219518 +77.0033 0.375104 +77.0397 1.296556 +79.9904 0.16567 +83.0138 1.349659 +88.0318 1.160776 +89.0033 1.442263 +89.0397 1.944047 +91.019 3.844212 +92.0267 0.857574 +93.0344 1.021908 +95.0136 0.229103 +95.0502 3.357384 +101.0394 0.721064 +103.0187 0.291234 +104.0268 2.521592 +107.0135 0.761429 +108.0215 0.274168 +112.0318 0.548947 +115.055 0.828943 +116.0268 5.120816 +117.0346 5.077718 +119.05 0.311166 +120.0213 0.915148 +123.0452 1.436497 +125.0394 0.144723 +128.0268 2.854923 +129.0348 1.247554 +130.042 0.568696 +132.0217 23.603057 +133.0296 2.518844 +134.0374 7.043861 +135.045 0.2118 +140.0266 1.429189 +141.0346 1.6052 +143.05 0.213394 +145.0291 0.154805 +154.0422 0.531714 +155.0495 0.284022 +156.0211 0.297081 +167.0503 1.149737 +169.0287 0.174459 +195.0445 0.270667 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012740000045141642 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1503 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +75.0241 100 + +# SampleName = Pramoxine +# InChI = InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 +# InChIKey = DQKXQSGTHWVTAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000000000110000000010110100000000101111110101110001111001000011000011111101011011111111111000000000000000000000000000 +100.0756 0.367157 +128.1069 0.296867 +294.2062 100 + +# SampleName = Risperidone +# InChI = InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = NZCJCBZLNHDNCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.107 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000000100100010010100000001000001000001000101001011010111111000000000000000000000000000 +65.0385 2.604802 +70.065 0.207212 +84.0444 1.23317 +91.0541 100 +136.1121 0.112464 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012740000045141642 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1503 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +75.0241 100 +93.0345 2.640982 +119.0138 1.591789 +121.0294 13.122859 +125.0971 2.187849 +127.1126 3.776461 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +55.0189 0.42354 +57.0345 0.152396 +59.0138 100 +65.0397 0.203134 +67.0189 0.137507 +71.014 0.164183 +79.0554 0.205187 +81.0346 0.15882 +83.0502 0.105964 +93.0345 0.437546 +95.0503 0.130041 +103.0553 0.323872 +106.0426 0.190457 +107.0502 0.561227 +108.0218 0.136882 +115.0553 0.728805 +117.0346 0.243844 +119.0501 0.734885 +121.0295 0.831776 +121.0659 0.505384 +122.0373 0.258955 +123.0453 0.172252 +129.0713 0.157894 +130.0423 1.703838 +131.0502 1.79716 +133.0659 0.846212 +134.0375 0.135691 +135.0454 0.190528 +137.0608 0.134126 +143.0502 3.070157 +145.0295 0.701555 +145.0659 0.533661 +146.0375 0.182855 +147.0452 1.336111 +147.0817 0.157686 +148.0532 0.127694 +149.0607 0.21289 +156.0579 0.513008 +157.0658 1.050444 +158.0373 0.967947 +159.0451 0.531134 +160.0532 0.13643 +161.0607 0.424244 +165.0708 0.334116 +167.0502 0.489333 +169.0659 1.089144 +171.0452 1.04374 +172.0533 0.178246 +173.0242 0.221885 +173.0609 0.138562 +174.032 0.403447 +175.0399 0.315466 +179.0866 0.225374 +180.0582 0.531952 +181.0659 0.440324 +182.0737 0.173429 +183.0453 0.294181 +183.0816 0.275394 +185.0608 0.300326 +188.0482 0.127055 +193.0657 2.216795 +194.0738 0.186573 +195.045 0.699365 +195.0815 0.686544 +196.0532 0.136631 +197.0608 0.591836 +202.0786 0.232768 +204.0583 0.207671 +205.0658 0.294849 +206.0736 0.733385 +207.0815 1.347181 +208.0528 0.215962 +209.0607 0.318402 +209.097 0.259479 +210.0685 0.178813 +217.0659 0.658899 +218.0738 0.134786 +219.0814 1.456203 +220.0896 0.249846 +221.0605 0.417252 +221.0969 0.444107 +222.0686 0.214096 +223.0763 0.221311 +230.0736 1.07941 +231.0815 1.275079 +232.0892 0.884596 +233.06 0.233421 +233.0971 0.514257 +234.069 0.164965 +235.0762 0.229121 +237.0923 0.130407 +243.0812 0.244462 +244.0898 0.200815 +245.0606 0.38128 +245.0972 0.361596 +246.0685 0.261791 +247.0763 1.133121 +247.1131 0.133336 +248.0842 0.217728 +249.0921 0.533467 +258.0682 0.721217 +259.0762 0.808754 +260.0842 1.681706 +261.0923 0.422234 +263.1076 0.370957 +272.0844 0.135475 +273.093 0.151627 +274.0642 0.207563 +274.1 0.190658 +275.0714 0.780542 +275.1083 0.135468 +276.0789 0.592956 +277.0874 0.170069 +289.0874 0.15396 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012740000045141642 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1503 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +75.0241 100 +76.0275 57.881807 + +# SampleName = Lidocaine-N-Oxide +# InChI = InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = YDVXPJXUHRROBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010000001100000110010110110100101010000011101011010010101000001101001101101000111001011111111111000000000000000000000000000 +56.0494 0.554118 +58.0651 10.521381 +60.0444 10.212372 +72.0807 2.091378 +73.0885 0.107494 +74.06 6.63217 +74.0964 0.968173 +79.0542 0.431795 +84.0808 1.463153 +86.0964 100 +88.0756 29.04772 +90.0914 0.38347 +91.0542 0.112219 +93.0698 0.114596 +103.0542 0.292378 +105.0699 5.433947 +106.0651 0.133291 +107.0729 0.755848 +107.0856 0.24634 +112.0755 0.299366 +119.0731 0.142521 +119.0856 0.131038 +120.0808 21.615654 +121.0648 0.208568 +121.0885 0.916109 +122.0964 7.508643 +123.0804 1.198837 +130.0862 0.269704 +132.0806 0.397836 +133.0759 0.551415 +134.0964 1.494767 +146.0965 0.299848 +147.0678 0.268887 +148.0756 4.275972 +150.0913 0.208376 +162.0913 0.18904 +163.0627 0.388069 +163.0992 0.224531 +164.107 2.161087 +233.1649 0.132723 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1911 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +53.0386 0.109199 +55.0542 0.941379 +72.0443 1.47164 +83.0855 100 +105.0698 0.395979 +111.0803 0.70353 +117.0698 0.587788 +128.062 0.155296 +129.0698 3.775282 +130.065 0.844539 +131.0729 0.312821 +132.0807 23.796475 +144.0808 1.908975 +146.0964 13.167813 +158.0964 3.485112 +173.1073 0.907505 +174.0913 45.002099 +175.1229 9.668671 +176.1068 0.287004 +185.1075 0.504336 +186.0912 0.138792 +201.102 0.124598 +203.1177 93.995717 +254.1535 0.150366 +256.1695 3.430789 +285.196 2.207915 +313.1914 0.254285 + +# SampleName = Mianserin +# InChI = InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 +# InChIKey = UEQUQVLFIPOEMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999992359662 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.1699 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +56.0495 3.791698 +57.0572 0.219566 +58.0651 100 +65.0386 0.312267 +70.0651 19.755801 +72.0807 1.912009 +77.0384 0.299659 +79.0541 0.474966 +82.0651 0.58009 +85.076 4.792792 +89.0383 0.105532 +91.0542 16.614244 +92.0494 0.817969 +93.0573 0.115272 +93.0699 0.392998 +94.0651 0.259016 +95.0492 0.130095 +97.076 0.116948 +98.0837 0.472707 +103.0542 1.44172 +104.0494 0.240991 +105.0699 4.913031 +106.0651 6.067495 +107.0729 0.311005 +109.0648 0.290436 +115.0542 5.185089 +116.0495 0.668243 +116.0621 0.520828 +117.0572 2.912979 +117.0698 7.895356 +118.0651 21.949117 +119.0604 0.326669 +119.073 0.832996 +119.0856 0.765104 +120.0807 12.476721 +128.062 0.377957 +129.0698 2.971698 +130.0651 5.470038 +131.0729 2.381567 +131.0854 0.972097 +132.0807 5.3137 +133.0887 0.30528 +134.0964 0.56763 +141.0698 0.111978 +142.0656 0.1161 +143.0729 0.453506 +144.0808 6.89934 +145.0761 0.108977 +145.0886 1.403905 +146.0964 10.524609 +147.1042 0.822438 +148.1121 0.906426 +156.0808 0.39325 +157.0886 1.560139 +158.0964 8.326398 +159.0916 0.442577 +159.1042 1.02964 +160.1121 1.583091 +161.1073 8.638313 +165.0694 0.100362 +166.0774 0.546262 +167.0857 0.326472 +170.0964 0.303304 +172.112 2.11359 +173.1072 0.853729 +174.1151 2.085976 +178.0776 1.490522 +179.0855 3.46354 +180.0811 0.22482 +181.1012 1.375826 +191.0856 0.616573 +192.0807 1.689498 +192.093 0.255774 +193.0886 11.590842 +194.0964 3.961481 +202.0776 0.130097 +203.0856 0.244751 +204.081 1.37736 +205.0887 1.299327 +206.0964 3.309538 +207.1042 4.247319 +208.1121 57.692893 +217.0887 0.339547 +218.0963 1.574848 +219.1042 1.758654 +220.1121 6.278755 +221.1196 0.221921 +222.1277 10.197857 +232.112 1.329543 +233.1071 0.261098 +233.1195 0.101403 +234.1276 2.842553 +235.1226 0.838319 +236.1431 0.263913 +237.1385 0.113335 +247.1234 0.516084 +248.1308 4.54257 +249.1389 0.34623 +250.1464 4.992453 +261.1388 0.363363 +262.1465 0.123414 +263.1542 12.02943 +264.162 0.10441 +265.1698 6.275378 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 161 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +51.023 0.529514 +53.0022 0.596013 +53.0387 2.045367 +55.0179 0.754607 +61.0283 4.118412 +65.0385 8.437892 +67.0541 13.354907 +69.0334 4.477385 +69.0698 2.741468 +71.0491 0.703665 +77.0384 4.028329 +78.0462 0.741477 +79.0541 28.304278 +81.0334 1.923517 +81.0697 5.593905 +83.0491 0.794896 +91.0541 100 +93.0697 15.685697 +95.049 32.913368 +95.0854 5.670896 +97.0647 0.700459 +103.0541 14.439678 +104.062 4.014378 +105.0446 4.611283 +105.0697 39.823574 +107.049 9.087014 +107.0854 6.703507 +108.0567 0.542288 +109.0449 0.433169 +109.0646 3.341416 +109.101 0.864584 +111.0438 0.474456 +115.0541 37.486411 +116.0619 12.085812 +117.0697 17.245101 +118.0774 0.735926 +119.0854 28.646965 +121.0646 34.970877 +123.0804 2.038314 +125.0597 0.649929 +127.0541 2.402772 +128.0618 53.625958 +129.0697 20.816032 +130.0776 6.149945 +131.0489 7.274762 +131.0853 7.351446 +132.0568 17.444405 +133.0645 3.312595 +133.101 2.161217 +135.0803 4.875876 +141.0695 25.361694 +142.0775 13.454497 +143.0854 10.448603 +144.0568 12.831643 +145.0646 22.010911 +145.101 2.865594 +146.0724 5.070093 +147.0802 16.691118 +152.0617 10.098038 +153.0696 14.401416 +154.0774 5.037866 +155.0489 2.484576 +155.06 4.354699 +155.0851 10.631467 +156.0565 1.073945 +156.0931 0.728835 +157.0646 8.341376 +157.1007 1.897794 +158.0723 15.137236 +159.0802 11.066196 +161.0958 0.977796 +165.0696 25.027875 +166.0772 6.816959 +167.0852 9.176114 +168.057 3.835892 +168.0931 0.930651 +169.0643 7.263869 +169.1008 2.017317 +170.0721 4.15959 +171.08 13.552758 +172.0877 1.337014 +173.0961 0.792102 +176.0617 1.083127 +177.0694 2.870829 +178.0773 29.898755 +179.0852 27.275983 +180.0927 3.728363 +181.0644 16.22735 +181.101 2.219664 +182.0723 8.53919 +183.08 6.702235 +184.0882 0.897134 +185.0957 2.775915 +189.0695 12.704643 +190.0773 8.353561 +191.0852 12.904471 +192.093 9.373185 +193.0643 0.50857 +193.1006 8.272511 +194.0723 5.999452 +194.1088 1.045145 +195.0799 14.59007 +196.0881 5.504665 +197.0956 4.580852 +202.0771 12.91953 +203.0849 12.01728 +204.093 6.477981 +205.0648 4.95764 +205.101 8.31052 +206.0723 1.156099 +206.1087 1.089418 +207.0801 11.268601 +207.1171 0.868336 +208.0879 6.645445 +209.0955 7.133959 +210.1038 0.686825 +211.1108 0.738837 +215.0851 14.578969 +216.0929 6.205796 +217.1007 5.474193 +218.0719 5.544284 +218.1089 1.138451 +219.08 12.034349 +219.1164 2.575446 +220.0877 3.532375 +220.1249 0.607879 +221.0956 9.512036 +222.1034 5.608344 +223.1114 2.542762 +226.0774 0.978495 +227.085 2.80093 +228.0929 9.098485 +229.1006 10.371224 +230.1089 1.93643 +231.0799 6.991412 +231.1164 3.320568 +232.0878 8.254564 +233.0957 9.929291 +233.1326 0.653639 +234.1037 3.101836 +235.1116 4.577479 +239.0852 1.08275 +241.1007 2.051018 +242.1087 2.546561 +243.1162 3.794582 +244.088 2.404052 +245.0956 7.479719 +246.103 5.651375 +247.1112 7.188367 +248.1192 2.618839 +249.1268 0.859316 +252.0926 0.782277 +253.1012 1.07002 +255.0805 1.306258 +256.0883 0.645475 +257.096 0.540441 +258.1042 0.54315 +259.1112 2.156867 +261.1271 1.853429 +271.1116 1.139803 +285.1269 0.478266 + +# SampleName = Mianserin +# InChI = InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 +# InChIKey = UEQUQVLFIPOEMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999992359662 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.1699 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +50.0151 4.73714 +51.0229 9.890471 +53.0022 1.011442 +53.0386 8.283812 +55.0178 0.162596 +55.0416 0.176363 +56.0495 10.516162 +57.0573 1.00173 +58.0651 31.466466 +62.0151 1.111686 +63.0229 8.767076 +64.0308 0.94974 +65.0386 78.258256 +66.0463 1.491687 +67.0415 0.746538 +70.065 1.729829 +72.0807 0.223685 +74.015 0.267853 +75.0228 1.331381 +76.0306 0.275581 +77.0385 16.530368 +78.0337 0.351477 +78.0464 4.869324 +79.0542 7.778719 +80.0494 0.86961 +81.0335 0.867662 +83.0603 0.240138 +85.0759 1.552209 +89.0385 38.225603 +90.0464 14.44787 +91.0542 100 +92.0494 0.984451 +93.0574 1.859465 +95.0491 27.765374 +96.0443 0.788576 +102.0464 4.324001 +103.0542 19.048825 +104.0494 1.901408 +104.0619 1.290137 +105.0447 16.408084 +105.0699 2.327481 +106.0651 4.171693 +109.0647 0.181776 +113.0385 0.283093 +115.0542 56.904697 +116.0494 4.796305 +116.062 3.113648 +117.0572 17.895905 +117.0698 1.976095 +118.0651 7.227332 +119.0491 0.363479 +119.0729 0.237121 +120.0807 0.344044 +126.0464 0.98015 +127.0542 1.618116 +128.0495 3.4375 +128.062 10.356961 +129.0447 1.868201 +129.0573 1.837742 +129.0699 0.70453 +130.0651 22.604666 +131.0603 0.299009 +131.073 2.032727 +132.0809 0.711397 +139.0542 3.486316 +140.0495 1.354786 +140.0621 0.44366 +141.0572 0.25129 +141.0699 0.810792 +142.0651 1.850763 +143.0729 2.503835 +144.0807 6.398335 +145.0648 0.94648 +146.0598 1.405641 +150.0463 1.353547 +151.0544 1.228757 +152.062 16.752447 +153.0574 0.240621 +153.0699 0.93309 +154.0652 0.828983 +155.0604 1.587558 +156.0808 1.161089 +158.0963 0.230679 +163.0541 2.981302 +164.062 4.433025 +165.0699 51.065185 +166.0652 1.964867 +166.0774 0.888605 +167.0731 1.992053 +168.0571 1.228017 +169.0648 5.351652 +176.062 14.23786 +177.058 1.502803 +177.0698 7.095908 +178.0663 1.97508 +178.0776 26.284276 +179.0602 1.423732 +179.0731 1.276706 +179.0857 1.466655 +180.0808 1.617886 +188.0625 0.234922 +189.0698 6.270339 +190.0651 5.322577 +190.0779 0.802665 +191.0728 6.771882 +191.0855 0.682344 +192.0808 5.686597 +193.0886 4.040621 +200.0617 0.806796 +201.0701 0.255542 +202.0649 0.191349 +202.0776 2.430847 +203.0729 2.219836 +203.0865 0.197615 +204.0808 12.925148 +205.0885 1.570659 +206.0965 2.411545 +214.0648 0.269835 +215.073 0.401038 +216.0807 6.000655 +217.0886 5.08686 +218.0839 0.972412 +218.0965 0.969976 +219.092 0.310742 +230.0962 0.214844 + +# SampleName = Lidocaine-N-Oxide +# InChI = InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = YDVXPJXUHRROBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010000001100000110010110110100101010000011101011010010101000001101001101101000111001011111111111000000000000000000000000000 +56.0494 0.206441 +58.0651 6.009126 +60.0444 2.801238 +72.0807 3.066435 +73.0885 0.301398 +74.06 4.241956 +74.0964 1.362231 +84.0807 0.80507 +86.0964 100 +88.0756 26.016379 +90.0915 0.228112 +105.0699 1.726888 +112.0755 0.369516 +120.0808 9.107545 +121.0648 0.219266 +121.0885 0.515752 +122.0964 3.244513 +123.0804 0.870766 +130.0863 4.202647 +132.0808 0.196934 +133.0759 0.458834 +134.0964 0.679586 +146.0964 0.198465 +147.0678 0.109897 +148.0756 6.146648 +150.0914 0.116563 +162.0913 0.353182 +163.0629 0.307813 +163.0991 0.872541 +164.107 5.354777 +178.0862 0.329683 +205.133 0.148971 +223.144 0.260721 +233.1649 0.611718 +251.1753 2.91646 + +# SampleName = Lidocaine-N-Oxide +# InChI = InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = YDVXPJXUHRROBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010000001100000110010110110100101010000011101011010010101000001101001101101000111001011111111111000000000000000000000000000 +53.0386 0.164247 +56.0495 1.058609 +58.0651 18.913877 +60.0444 19.513499 +72.0807 1.532869 +74.06 7.755871 +74.0964 0.59359 +77.0383 0.280648 +79.0542 1.707022 +84.0808 1.36696 +86.0964 100 +88.0757 20.86173 +90.0916 0.26362 +91.0542 0.588154 +93.0699 0.64082 +95.0491 0.498106 +103.0542 1.43769 +105.0699 8.761226 +106.0651 0.628334 +107.0729 3.947291 +107.0855 0.571119 +112.0756 0.145701 +117.0572 0.328822 +117.0699 0.212448 +118.0651 0.202471 +119.073 0.400532 +119.0854 0.260591 +120.0808 35.964617 +121.0647 0.27389 +121.0885 1.11016 +122.0964 8.263107 +123.0804 0.861395 +132.0807 0.269429 +133.052 0.174192 +133.0759 0.313102 +134.06 0.162597 +134.0964 1.81309 +146.0965 0.422772 +147.0678 0.55021 +148.0756 2.979604 +150.0914 0.148527 +163.0628 0.236307 +164.107 0.45504 + +# SampleName = Nornicotine +# InChI = InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 +# InChIKey = MYKUKUCHPMASKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1073 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010110000001100001010100010000001100000101110000011000000011000101001101101011010011101000000000000000000000000000 +50.015 0.88545 +51.023 1.37535 +53.0386 10.272992 +54.0338 0.672864 +65.0386 12.776495 +66.0464 1.985331 +67.0417 1.296604 +68.0495 1.088135 +70.0651 38.591383 +77.0385 4.762605 +78.0338 4.261097 +79.0416 1.244148 +79.0542 2.972722 +80.0494 88.95646 +81.0336 0.150026 +89.0385 8.448908 +90.0464 22.592969 +91.0542 5.87127 +92.0495 10.881222 +93.0573 6.428437 +94.0652 0.476572 +95.0491 7.594364 +96.0444 7.180982 +102.0464 1.064023 +103.0542 16.176877 +104.0493 0.792763 +105.0447 4.087171 +105.0699 1.029985 +106.0651 11.593803 +110.0601 1.917062 +115.0542 5.575116 +116.0494 1.120277 +117.0573 100 +118.0651 20.679971 +120.081 1.214243 +128.0494 1.152012 +130.0652 54.004444 +131.0729 1.900871 +132.0809 1.015491 +146.06 0.798483 + +# SampleName = 4-Chlorobenzenesulfonamide +# InChI = InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10) +# InChIKey = HHHDJHHNEURCNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0011120000067421643 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9735 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001001100000100000001100110000100001000010100000100010100000001000101100001001011111000000000000000000000000000 +61.9706 1.752862 +63.9625 1.085598 +77.9655 2.869953 +78.9733 2.050394 +79.9811 5.770128 +126.0116 100 +126.9957 1.565496 +189.9735 92.048215 + +# SampleName = Lidocaine-N-Oxide +# InChI = InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = YDVXPJXUHRROBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010000001100000110010110110100101010000011101011010010101000001101001101101000111001011111111111000000000000000000000000000 +53.0386 0.456469 +56.0495 2.162666 +58.0651 31.82395 +60.0444 27.344041 +65.0385 0.281881 +67.0542 0.12506 +72.0807 1.461119 +74.06 8.34836 +77.0385 1.069521 +79.0542 5.073019 +80.0494 0.232449 +84.0808 1.193106 +86.0964 100 +88.0757 12.857418 +90.0913 0.229958 +91.0542 2.604815 +92.0493 0.428673 +93.0573 0.124995 +93.0699 1.943901 +94.0651 0.243732 +95.0491 2.148381 +103.0542 3.839117 +105.0447 1.389345 +105.0699 10.012621 +106.0651 2.314416 +107.0729 9.822566 +107.0854 0.756805 +109.0648 0.199014 +110.0601 0.372554 +115.0542 0.308303 +117.0572 0.434359 +117.0698 0.341141 +118.065 0.622494 +119.0491 0.233399 +119.073 1.072343 +119.0855 0.330192 +120.0808 50.559378 +121.0649 0.190898 +121.0885 1.342093 +122.0964 6.43835 +123.0804 0.508477 +130.0652 0.208197 +131.0729 0.348136 +132.0807 0.259206 +133.0522 0.6796 +133.076 0.26511 +134.0598 0.404702 +134.0964 2.141478 +144.0807 0.278208 +146.0965 0.402912 +147.0678 0.410518 +148.0756 2.537335 + +# SampleName = Microcystin-YR +# InChI = InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1 +# InChIKey = OWHASZQTEFAUJC-NOEZPATISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008363999995708582 +# MSLevel = MS2 +# IonizedPrecursorMass = 1045.5353 +# NumPeaks = 144 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011110011111111011110011000111111111111111111111111111111000000000000000000000000000 +73.0634 0.106873 +74.0149 0.126771 +74.0237 0.245673 +74.0601 0.143225 +74.0965 0.135064 +77.0386 6.142317 +78.0339 0.145074 +78.0465 0.154388 +79.0543 14.2597 +80.0495 3.093484 +81.0335 0.926845 +81.0448 0.319858 +81.0574 0.202502 +81.0699 0.518678 +82.0288 2.314374 +82.0652 5.127405 +83.0604 0.422125 +84.0444 9.832303 +85.0285 1.561289 +85.0761 1.078998 +86.06 1.085344 +87.0792 0.100731 +89.0386 0.462028 +91.0542 68.476081 +92.0496 0.182979 +92.0621 1.079564 +93.0572 0.597119 +93.0699 5.439576 +94.0287 0.117193 +94.0413 0.401023 +94.0651 1.758173 +94.0778 0.113112 +95.0492 46.668877 +95.0603 2.645833 +96.0444 1.1948 +96.0682 0.127927 +96.0808 0.652895 +97.076 3.866939 +98.0601 5.031907 +99.0189 1.556494 +99.0679 0.178044 +99.0917 2.779897 +100.0758 0.331019 +102.0465 3.58599 +102.0549 0.238351 +103.0543 100 +104.0576 0.448 +104.0618 0.244393 +105.0448 7.202879 +105.0699 28.415716 +106.0526 0.577834 +106.0652 0.464033 +107.0492 4.073604 +107.0855 12.40872 +108.0444 0.149326 +108.0682 0.531037 +108.0807 0.694863 +109.0648 4.593893 +110.0238 0.114743 +110.0601 0.947059 +110.0712 0.145591 +111.0554 0.378076 +111.0918 0.117803 +112.0393 0.172706 +112.087 2.823025 +113.0234 1.803923 +113.071 1.035658 +114.0549 0.506915 +114.1027 0.245865 +115.0543 13.595847 +115.0867 1.098929 +116.062 1.074218 +117.0573 0.620475 +117.0699 5.21559 +118.0651 1.161407 +119.0492 6.474039 +119.0604 1.208223 +119.0856 1.271001 +120.053 0.132375 +120.057 2.020276 +120.0808 1.420077 +120.0935 0.544794 +121.0761 3.736023 +122.0601 0.543178 +122.0714 0.388795 +122.084 0.526942 +122.0966 0.365304 +123.0553 0.178731 +123.0918 0.701858 +124.0395 0.124562 +124.0756 0.147097 +125.0711 0.375185 +127.0866 8.645865 +128.0343 0.107774 +128.0621 1.785662 +129.0699 0.939819 +130.0499 0.463958 +130.0651 0.697775 +130.0779 0.188498 +130.0976 0.158223 +131.0728 0.116957 +131.0856 1.208187 +132.0807 0.158365 +133.0649 0.127665 +133.1012 0.202898 +134.0602 0.128697 +134.0965 0.415353 +135.0804 2.382942 +135.1167 0.584673 +136.0757 6.422458 +137.071 0.1226 +137.1071 0.116339 +138.0547 0.247725 +138.0661 0.163774 +139.0865 0.364707 +140.0703 0.105488 +140.0816 0.17129 +141.0657 0.898886 +143.0731 0.113109 +143.0856 0.156687 +144.0809 0.393307 +145.0649 0.529296 +145.1013 0.321993 +146.0603 0.464214 +146.0964 0.246569 +147.0441 0.180287 +149.0709 1.424214 +151.0866 0.405702 +153.07 0.138187 +153.1024 0.110823 +158.097 0.113493 +159.0805 0.157555 +160.0758 0.479063 +160.1119 0.11973 +162.0549 0.328913 +165.07 1.19793 +166.0777 0.332652 +167.0813 2.053756 +168.0656 0.156401 +170.0967 0.390986 +172.1122 0.169017 +178.0777 0.338347 +179.0857 0.61261 +195.0765 0.478688 + +# SampleName = Guanylurea +# InChI = InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7) +# InChIKey = SQSPRWMERUQXNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03681199999050477 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0614 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000000011010001000000000000100000000100010000001010010001000010000000100100000100100001110010010000000000000000000000000000 +60.0556 100 +61.0396 0.579517 +69.0084 0.519213 +86.0349 20.781481 +103.0615 19.915456 + +# SampleName = Deprenyl +# InChI = InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 +# InChIKey = MEZLKOACVSPNER-GFCCVEGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000033978853 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1434 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000001100110000010000001000000001000001000111001011010111101000000000000000000000000000 +51.0229 0.100196 +65.0385 0.150697 +70.0651 7.847425 +91.0542 100 +96.0809 0.236515 +97.0886 0.104326 +119.0856 20.07869 +148.1121 0.113786 +188.1434 2.100294 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +269.0455 100 + +# SampleName = Pheniramine-N-oxide +# InChI = InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = OBBDJQMNZLQVAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.1648 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001011000010010000000000110000001100010101000000001100110110110110000001000011000101101111001011010111111000000000000000000000000000 +196.1121 100 +257.1649 6.284545 + +# SampleName = Nordeprenyl +# InChI = InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3 +# InChIKey = UUFAJPMQSFXDFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.1277 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000100000000000000000100010000001100110000010000001000000001000001000101101011010111101000000000000000000000000000 +56.0495 0.554126 +63.0228 0.124273 +65.0386 3.062568 +79.0542 0.1563 +91.0542 100 + +# SampleName = Orphenadrine +# InChI = InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 +# InChIKey = QVYRGXJJSLMXQH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999999519554 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1852 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001001001101111011011110111111000000000000000000000000000 +103.0542 1.438228 +115.0542 0.905027 +141.0699 5.172804 +152.062 0.478796 +153.0699 7.831562 +164.0621 0.127543 +165.07 25.765042 +166.0777 100 +178.0778 0.640724 +179.0856 11.550382 +180.0934 1.204483 +181.1011 51.646117 +183.0805 0.50199 +193.0762 0.713681 + +# SampleName = Deprenyl +# InChI = InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 +# InChIKey = MEZLKOACVSPNER-GFCCVEGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000033978853 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1434 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000001100110000010000001000000001000001000111001011010111101000000000000000000000000000 +50.0152 2.649877 +51.023 4.178739 +53.0022 3.25152 +53.0386 0.465819 +53.9975 0.766456 +56.0495 0.122229 +58.0652 1.156889 +61.0073 0.330983 +62.0151 1.995479 +63.023 10.968166 +64.0306 0.118931 +65.0386 100 +77.0385 0.967504 +78.0088 0.122565 +78.0464 0.945305 +89.0387 0.664539 +90.0465 0.11999 +91.0543 49.319712 +95.0492 1.358505 +103.0543 0.727541 +105.0448 0.668725 +115.0542 0.112606 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +469.3321 100 + +# SampleName = Orphenadrine +# InChI = InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 +# InChIKey = QVYRGXJJSLMXQH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999999519554 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1852 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001001001101111011011110111111000000000000000000000000000 +153.0698 0.146828 +165.0692 0.418745 +166.0775 1.43625 +179.0853 0.30484 +181.1011 100 + +# SampleName = Nordeprenyl +# InChI = InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3 +# InChIKey = UUFAJPMQSFXDFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.1277 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000100000000000000000100010000001100110000010000001000000001000001000101101011010111101000000000000000000000000000 +56.0494 2.150377 +65.0384 0.123876 +82.065 0.113489 +91.0542 100 +119.0855 14.306035 +174.1276 0.495036 + +# SampleName = Nordeprenyl +# InChI = InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3 +# InChIKey = UUFAJPMQSFXDFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.1277 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000100000000000000000100010000001100110000010000001000000001000001000101101011010111101000000000000000000000000000 +50.0151 2.573095 +51.0229 5.236908 +53.0022 3.59337 +53.0386 0.643559 +53.9974 0.661313 +61.0073 0.412409 +62.0151 2.183114 +63.0229 10.67479 +65.0386 100 +77.0385 1.193233 +78.0086 0.132308 +78.0464 1.206915 +89.0385 0.632095 +91.0542 46.926357 +95.0491 1.445508 +103.0542 0.621588 +105.0447 0.733885 +115.0542 0.280711 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1958 +# NumPeaks = 222 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +65.0386 0.351246 +67.0542 4.929561 +68.0494 0.229418 +69.0335 0.368796 +69.0699 1.119014 +70.0651 1.74513 +71.0491 0.26817 +77.0385 1.102113 +79.0542 20.280385 +80.0495 0.249077 +80.062 0.182663 +81.0699 9.238477 +82.0652 0.247095 +83.0491 9.410616 +85.0651 0.194164 +91.0542 42.898468 +92.062 0.390502 +93.0699 24.686923 +94.0652 0.65248 +95.0491 2.258828 +95.0855 6.23975 +96.0444 0.232854 +96.0807 0.368308 +97.0648 6.56157 +103.0542 1.001614 +104.0494 0.216429 +105.0699 30.230045 +106.0652 1.252896 +106.0778 0.75488 +107.0492 23.217873 +107.0855 16.784707 +108.0808 2.559149 +109.0648 9.70452 +109.1012 1.27536 +110.0726 0.825234 +111.0805 0.39839 +115.0542 3.198959 +116.062 0.903599 +117.0699 22.975562 +118.065 1.180454 +118.0778 0.241198 +119.0855 26.865367 +120.057 0.666788 +120.0808 6.445962 +121.0648 4.397435 +121.1012 2.260038 +122.0964 1.175295 +123.0804 5.720852 +128.062 5.557509 +129.0699 10.006539 +130.0651 1.480486 +130.0777 1.606781 +131.0494 1.494899 +131.0731 1.556 +131.0856 21.949632 +132.057 2.32602 +132.0808 12.14798 +132.0935 0.691964 +133.0648 30.57631 +133.1012 18.127581 +134.0726 2.305705 +134.0964 5.392602 +135.0804 100 +137.0959 0.352144 +141.0699 7.131876 +142.0778 1.48921 +143.0856 16.422731 +144.057 2.108762 +144.081 1.964999 +144.0933 1.894917 +145.0649 3.755454 +145.1013 7.733025 +146.0727 5.981316 +146.0964 7.924254 +147.0805 14.730532 +147.117 1.697973 +148.0757 0.35589 +148.0883 6.234947 +148.1121 2.245777 +149.0962 5.882628 +153.0698 1.204478 +154.0781 0.3521 +155.0605 0.305887 +155.0856 5.451633 +156.0937 0.418486 +157.0649 7.564573 +157.1012 6.237163 +158.0966 5.211481 +158.1091 0.405034 +159.0805 56.897164 +159.1168 3.834605 +160.0885 1.441288 +160.112 1.013955 +161.0961 82.889511 +162.1039 17.315295 +163.1119 1.20158 +164.0832 0.745606 +165.0699 0.980294 +166.0776 0.664796 +167.0856 3.063386 +168.0936 0.424039 +169.0761 0.715179 +169.1012 5.216292 +170.0965 0.904594 +171.0804 1.826584 +171.1168 4.269076 +172.0883 0.288539 +172.1121 2.627228 +173.0961 6.607338 +174.0921 0.460258 +174.1039 2.685656 +175.1117 4.527712 +176.1069 0.682552 +176.1197 0.254335 +178.0777 0.686175 +179.0856 2.093537 +180.0936 1.198111 +181.1013 3.090974 +182.0965 0.9976 +182.1093 1.033068 +183.0805 0.987141 +183.1169 4.306195 +184.0885 0.27014 +184.1121 2.760851 +184.1249 0.60769 +185.0961 2.12655 +185.1326 2.115879 +186.1039 0.30071 +186.1279 0.292529 +187.112 1.737548 +188.1068 0.691877 +188.1196 0.244216 +190.1235 0.183498 +191.0859 0.393904 +192.0936 0.989228 +193.1011 3.425161 +194.109 0.887849 +195.0804 0.336587 +195.1167 4.521703 +196.0883 0.223338 +196.1121 0.356546 +196.1249 0.830895 +197.0962 2.449564 +197.1325 2.423778 +198.1039 0.767584 +198.1278 1.146454 +198.1404 0.380892 +199.1116 1.782031 +200.107 0.208467 +200.1196 0.796576 +201.1275 1.388791 +202.123 0.216249 +202.1351 0.286019 +203.0855 0.244805 +204.0929 0.385491 +205.1016 0.646041 +206.1097 0.268127 +207.1171 3.032162 +208.1124 0.212909 +208.1247 0.186133 +209.0965 1.241933 +209.1324 2.521842 +210.1037 0.360571 +210.1279 0.331696 +210.14 0.208862 +211.1119 4.187538 +211.1482 6.090096 +212.1073 0.221338 +212.1198 0.747413 +212.1437 0.331036 +213.1275 4.213824 +214.1353 1.001012 +215.1435 0.900076 +216.1498 0.166747 +217.1018 0.283245 +218.109 0.300361 +219.1173 0.393852 +220.1127 0.260229 +220.1247 0.794065 +221.096 0.312507 +221.1327 1.638884 +222.1281 0.387728 +223.1125 0.258039 +223.1479 0.36659 +224.1435 0.736879 +225.1275 4.068076 +225.1638 1.367927 +226.1353 0.287781 +227.1429 0.640898 +229.1589 1.017082 +233.133 0.405432 +235.1117 0.373534 +235.1481 2.882317 +236.1433 1.156094 +236.1556 0.390834 +237.1269 0.220957 +238.1354 0.945625 +239.1431 2.764905 +242.1544 0.338166 +243.1385 0.663199 +248.1195 0.185091 +249.1277 0.595207 +249.164 0.31749 +250.16 0.372675 +251.1432 1.696949 +252.1388 0.209621 +252.1747 0.851306 +253.1588 9.48596 +254.1544 0.661152 +254.1666 8.719066 +256.1455 0.224703 +266.154 0.691566 +267.1745 0.700838 +269.1537 1.082705 +271.1693 5.342547 +276.1746 0.732717 +277.159 0.350181 +279.1611 0.296697 +284.1653 0.84379 +292.1689 0.209825 +294.1855 3.928711 +312.1959 24.776567 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005416000021796208 +# MSLevel = MS2 +# IonizedPrecursorMass = 908.4775 +# NumPeaks = 140 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +65.9987 2.546914 +66.0349 15.033032 +67.019 2.972723 +68.0506 2.932734 +69.0346 1.086327 +70.0299 7.918012 +71.0139 0.654221 +71.0251 4.425632 +71.0503 1.443632 +72.0091 5.921205 +72.0455 25.927475 +73.0295 10.255897 +74.0248 29.304704 +80.0507 7.774244 +81.022 3.815514 +81.0459 3.14425 +82.0173 3.026714 +82.0299 24.158179 +82.0662 23.121075 +83.0251 2.412219 +83.0502 0.842151 +84.0455 54.879789 +84.0819 6.447377 +85.0295 0.951428 +85.0408 4.183304 +85.066 1.308748 +86.061 1.312325 +87.0564 51.35994 +88.0405 5.711754 +92.0506 2.364524 +94.0298 5.481873 +94.0539 1.143197 +94.0662 4.730226 +95.0251 6.131005 +95.0375 1.782645 +96.0091 0.779595 +96.0329 6.762702 +96.0455 7.602091 +96.082 10.729488 +97.0408 20.303302 +98.0121 3.21111 +98.0249 5.150625 +98.061 4.225197 +99.0564 45.370857 +100.0404 1.007964 +100.0765 1.03408 +101.0721 3.325099 +102.0561 1.389132 +106.0662 1.251253 +107.0615 3.031294 +108.0216 1.353724 +108.033 10.860504 +108.0455 6.828036 +109.0169 8.241568 +109.0408 23.936238 +109.0772 4.126709 +110.0248 90.700359 +110.0485 5.057227 +110.0611 7.430941 +111.02 11.84068 +111.0282 1.452124 +111.0564 17.297586 +112.0404 17.228239 +112.0768 22.983704 +113.0357 20.189285 +113.072 1.156444 +114.0924 1.358028 +120.0453 1.121356 +120.082 0.685732 +121.0294 2.838769 +121.0407 2.567969 +121.0532 1.208603 +122.0249 0.787957 +122.0486 6.245255 +122.0612 3.607997 +122.0975 4.966883 +123.0202 2.212787 +123.0326 18.885117 +123.0438 5.520945 +123.0564 15.401636 +124.0279 2.522252 +124.0404 32.039141 +124.0514 5.825248 +125.0355 6.577012 +125.0594 22.099282 +125.072 14.328688 +126.0561 3.500625 +127.0513 11.832813 +127.0878 4.861489 +128.0354 100 +129.1034 64.279662 +130.0873 5.217573 +130.1067 1.358232 +131.0863 0.642778 +135.0327 3.901743 +135.0565 5.775619 +136.0399 0.996404 +136.0516 0.707442 +136.0642 1.067874 +136.0769 0.825502 +136.1131 1.39665 +137.0481 0.817955 +137.072 12.514241 +138.0435 13.227936 +138.056 14.224006 +139.0514 4.332976 +139.0876 24.975015 +140.0714 1.128191 +140.0912 0.643694 +140.1082 1.159338 +141.0669 0.689833 +141.1033 0.873517 +149.0716 0.801451 +150.0559 15.26098 +151.0882 0.760299 +151.124 0.59549 +152.0826 2.976721 +153.0669 9.303073 +153.1032 7.359123 +154.0986 0.914392 +155.0826 7.849044 +155.119 10.564926 +157.1343 2.445649 +163.0514 6.086131 +163.0876 0.753029 +164.083 1.304866 +165.0669 1.697826 +165.1031 21.690442 +166.0988 0.934779 +166.1069 0.607632 +167.0824 2.333275 +169.1346 3.85082 +180.1141 7.516022 +181.0984 1.210755 +182.1297 45.91474 +183.1132 1.384508 +183.1335 0.900316 +193.0728 1.179608 +200.1403 1.344156 +208.1092 1.01903 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0013520000265998533 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9561 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +215.9748 0.218222 +278.9295 5.426098 +286.9555 0.461473 +295.9559 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +51.024 0.338455 +61.0084 2.619445 +62.0162 2.000265 +63.0241 18.235847 +63.9955 12.567663 +65.0033 100 +67.0191 0.378046 +68.9983 0.528516 +73.0084 1.692242 +77.0034 0.505668 +77.0397 0.998241 +79.9905 0.412459 +83.0139 0.268553 +88.0318 3.380478 +89.0034 0.519464 +89.0398 0.918398 +91.019 1.449962 +92.0269 0.461689 +93.0347 0.993443 +95.0503 1.942828 +103.0191 0.427605 +104.0269 1.066046 +112.0319 1.803994 +116.0268 5.175974 +117.0346 2.350212 +123.0454 1.067428 +128.0269 1.143257 +130.0427 0.394008 +132.0217 7.2128 +134.0377 0.973263 +140.0268 0.940645 +141.0346 0.333022 + +# SampleName = Prednisone +# InChI = InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = XOFYZVNMUHMLCC-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04793200002950471 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.1707 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +57.0345 16.998212 +65.0397 1.275462 +79.0554 6.082537 +80.0268 2.028736 +81.0346 4.107213 +83.0504 1.087511 +85.0294 1.815455 +93.0345 2.480443 +95.0503 18.919574 +97.0659 7.575685 +106.0424 6.349046 +107.0502 29.967035 +108.0217 23.035413 +109.0295 2.245871 +109.0659 6.356755 +119.0503 11.893976 +120.058 1.523066 +121.0294 7.135725 +121.0659 51.218747 +122.0374 58.277933 +123.0452 100 +123.0816 18.538348 +130.0425 19.064759 +131.0502 5.275852 +133.066 22.245614 +134.0373 10.352556 +135.0453 24.825356 +135.0815 11.848273 +136.0526 7.695174 +137.0607 10.267757 +143.0502 11.773019 +144.0579 1.518294 +145.0657 13.549012 +146.0372 1.79086 +147.0451 5.762983 +147.0815 1.131929 +148.0529 7.666724 +149.0607 66.324965 +151.0762 5.936067 +154.0276 1.204247 +157.0657 3.932293 +159.045 3.94918 +159.0812 1.061998 +163.0768 1.48856 +172.0526 1.378248 +185.0603 4.243588 +187.0766 1.600339 + +# SampleName = Microcystin-LF +# InChI = InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+ +# InChIKey = FEVBMCJUKWWWBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00528800001120544 +# MSLevel = MS2 +# IonizedPrecursorMass = 984.5088 +# NumPeaks = 216 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111011110011000110111111111111010111111111111000000000000000000000000000 +68.0507 0.489998 +70.0298 1.759701 +71.0139 0.505586 +71.0251 2.196435 +71.0502 0.471471 +72.0091 1.795929 +72.0455 9.890188 +73.0295 3.902137 +74.0247 10.599716 +80.0506 2.015301 +81.0221 0.849772 +81.0346 0.166473 +81.0459 0.870923 +81.071 0.235233 +82.0172 1.426829 +82.0298 8.697898 +82.0662 7.404645 +83.025 0.204881 +83.0501 0.241599 +83.0615 0.490733 +84.0455 16.583992 +84.0819 1.814622 +85.0295 0.303013 +85.0407 1.934454 +85.0659 0.55804 +86.0247 0.658797 +86.0612 0.693227 +87.0564 13.035118 +88.0404 2.290366 +91.0553 1.217045 +92.0506 0.612787 +93.0459 0.112798 +94.0298 1.441258 +94.0536 0.198071 +94.0662 1.488904 +95.0251 4.419237 +95.0377 0.982974 +96.009 0.279703 +96.0329 0.988364 +96.0455 2.589975 +96.0819 2.244983 +97.0043 0.989713 +97.0407 4.243056 +97.0771 0.298392 +98.0122 2.119458 +98.0247 2.744502 +98.0612 2.001046 +99.0564 29.621642 +100.0041 0.909161 +100.0404 2.189003 +100.0768 0.160548 +101.0721 2.105814 +102.0561 2.032869 +106.0662 0.574043 +107.0251 0.239377 +107.0377 0.187197 +107.0616 1.241177 +108.0215 0.652618 +108.033 3.218174 +108.0455 2.159444 +108.0819 0.528074 +109.017 1.876705 +109.0408 7.407003 +109.0771 2.201177 +110.0248 100 +111.02 4.956774 +111.0281 2.98282 +111.0324 0.713481 +111.0564 2.325311 +112.0404 15.199149 +112.0768 8.039749 +113.0357 8.67262 +113.0721 0.660915 +114.0925 1.096245 +116.0506 3.943007 +117.0346 0.615407 +117.071 0.16071 +118.0662 5.665758 +119.05 0.153431 +120.0328 0.273786 +120.0455 0.247187 +120.0817 1.073624 +121.0406 0.779061 +121.0535 1.098733 +122.025 1.039635 +122.0486 5.020751 +122.0612 2.33712 +122.0976 2.341201 +123.0201 0.761235 +123.0326 4.478319 +123.044 1.342403 +123.0564 7.539997 +124.0403 23.21852 +125.0356 3.852976 +125.0438 0.831092 +125.0595 4.940099 +125.072 4.807653 +126.0561 1.393919 +126.0925 0.220119 +127.0514 20.002243 +127.0878 2.512404 +128.0354 98.978905 +129.0387 2.593737 +129.1034 49.209311 +130.051 0.731477 +130.0873 3.666535 +130.1066 2.03548 +131.0865 2.817825 +133.0409 0.194675 +135.0326 0.94484 +135.0563 0.930025 +136.0405 1.062638 +136.0516 0.52961 +136.0642 0.639577 +136.0767 0.771275 +136.1131 2.328321 +137.0354 0.274172 +137.0482 0.500063 +137.0595 0.81364 +137.072 1.817454 +137.1085 0.310188 +138.0435 7.363696 +138.0558 1.930327 +138.0799 0.597365 +138.0925 0.759035 +139.0876 23.753561 +140.0718 1.550066 +140.091 1.106551 +140.108 0.676676 +141.0668 1.345085 +141.1033 0.263489 +142.0511 0.363245 +143.07 0.502476 +146.0611 2.822771 +147.0565 0.244792 +148.0279 0.516323 +148.0403 0.230624 +148.0768 0.596498 +149.0356 0.242674 +149.0719 1.750487 +150.0308 0.613032 +150.056 8.855245 +150.0668 0.773422 +151.0509 0.515206 +151.0591 0.296299 +151.0749 0.171713 +151.0876 0.952788 +152.059 0.17922 +152.0715 0.231289 +152.0828 2.153348 +152.1082 0.150022 +153.0668 14.276183 +153.1033 5.01679 +154.0698 0.218218 +154.0749 0.219825 +154.0982 0.907923 +155.0825 10.070151 +155.1189 5.607881 +156.0862 0.235325 +156.1219 0.225251 +157.0978 0.154934 +157.1344 1.414925 +158.0975 1.055463 +159.0813 0.801217 +160.0768 0.1637 +161.0722 0.16115 +162.0561 0.194608 +163.0876 0.267292 +164.0592 0.258348 +164.0716 0.1874 +164.0827 0.647212 +165.067 1.990342 +165.1031 30.338997 +166.0871 0.777408 +166.0986 0.91039 +166.1067 1.197177 +167.0824 5.047615 +167.1187 0.999097 +168.1027 0.149919 +169.0377 0.399917 +169.1346 1.979675 +170.0931 3.109603 +171.0769 0.127339 +171.1182 0.248454 +173.0719 0.299675 +175.0871 0.237172 +177.067 0.243969 +177.1029 0.499719 +179.1188 0.756377 +180.1142 18.735559 +181.0617 0.15912 +181.0982 1.394725 +181.1176 1.123899 +182.1296 51.018573 +183.1136 4.430506 +183.133 2.722491 +186.0922 0.778612 +189.067 0.787415 +192.1148 0.183983 +193.0729 1.291846 +194.1296 0.577551 +195.114 0.583858 +196.1452 0.784097 +197.0606 0.310612 +198.1248 1.671376 +199.0872 0.178755 +200.1405 8.291429 +201.1032 0.76452 +201.1438 0.497389 +207.1014 0.593641 +208.0981 0.187845 +208.109 2.968109 +211.0732 0.194945 +212.1409 0.193969 +213.1035 0.272549 +222.125 0.136187 + +# SampleName = Levofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 +# InChIKey = GSDSWSVVBLHKDQ-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999913510546 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 187 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +56.0495 2.232546 +58.0652 51.831377 +67.0416 0.707695 +67.0542 0.640597 +69.0698 2.174697 +70.0651 29.644057 +71.0729 0.361314 +72.0807 17.583727 +82.0651 5.571104 +83.0604 0.577964 +83.0729 0.356206 +84.0807 3.171518 +85.0885 0.524244 +97.076 0.762349 +102.0336 1.322405 +104.0495 3.309281 +115.0542 1.296648 +116.0494 1.920381 +120.0442 0.694387 +122.04 31.228266 +123.0352 0.622183 +123.0477 1.68798 +128.0495 0.699949 +129.0448 1.832811 +130.0285 1.994439 +130.0652 2.144212 +132.0443 4.866568 +133.0448 0.761848 +134.0599 1.359444 +136.0556 2.251789 +137.0506 1.263958 +138.0347 2.372384 +142.0653 0.384068 +143.0604 2.315607 +143.0729 0.471665 +144.0444 0.61724 +144.0807 1.326097 +145.0395 1.961553 +145.0759 0.741582 +146.06 4.371684 +148.0391 3.423268 +148.0557 5.877411 +149.0508 3.083454 +150.0349 33.901544 +151.0427 13.053625 +152.0379 0.387257 +152.0505 3.622679 +154.0652 0.454307 +155.0601 1.855714 +156.0682 2.677727 +157.0395 4.836418 +157.076 2.347628 +158.0235 13.928526 +158.0599 1.861093 +159.0551 1.257564 +160.0392 3.494212 +160.0555 9.327929 +161.0506 1.429526 +162.0348 2.102819 +162.0584 1.604668 +162.0712 1.843594 +163.0298 2.00168 +163.0426 2.073162 +163.0664 1.72966 +164.0505 7.284538 +165.0218 1.912371 +165.0457 14.105705 +166.03 2.962303 +168.0456 0.693807 +168.0806 0.382084 +170.06 1.775076 +171.0551 21.161928 +172.0629 2.347036 +172.0756 0.556298 +173.0708 3.203792 +174.071 1.472165 +175.0301 1.368925 +175.0427 0.502197 +175.0501 0.659277 +175.0663 2.499672 +176.0343 1.384128 +176.0505 4.663438 +176.0743 1.725966 +177.0462 2.346493 +177.0582 3.214274 +178.0297 36.348255 +178.0535 2.941207 +179.0375 56.668625 +179.0612 8.006879 +180.0453 17.068244 +184.0629 2.197192 +185.0345 2.077699 +185.047 0.518834 +185.0708 2.675096 +186.0908 0.761914 +187.0668 1.408124 +188.0504 20.832231 +189.0458 3.317702 +190.03 0.564734 +190.0536 4.153072 +190.0661 2.816242 +191.0376 5.550754 +191.0613 5.225608 +191.074 0.626107 +192.0453 22.901257 +193.0169 2.48786 +193.0405 37.788107 +194.0245 24.296557 +194.0483 30.201656 +194.0608 15.875009 +195.0561 7.960996 +196.0405 1.311873 +196.0758 0.500538 +197.0708 1.890833 +198.0785 1.797904 +199.0499 19.49329 +200.0578 5.949416 +201.0577 2.040301 +201.0655 7.17487 +202.0661 4.40991 +203.0245 2.532122 +203.0374 5.305872 +203.0611 18.662925 +204.0332 2.679509 +204.0454 19.396541 +204.0691 2.136065 +204.0819 1.368779 +205.0406 95.106713 +205.077 27.639734 +206.0486 7.240433 +206.0609 3.158448 +207.0562 9.555154 +211.05 1.288045 +213.0659 1.68709 +214.0868 0.375891 +215.0614 3.020417 +216.0456 1.386906 +216.0694 1.678647 +217.0407 8.163746 +217.077 2.148864 +218.0485 7.560602 +218.0611 5.286657 +218.0849 0.605281 +219.0563 78.571792 +219.0683 4.622868 +220.064 8.195872 +220.0765 1.93202 +221.0719 100 +223.0864 0.491089 +225.066 0.559623 +226.0737 1.303193 +227.0812 0.445818 +228.0683 0.47643 +229.0768 1.219591 +231.0191 0.677832 +231.0562 13.30715 +231.0929 1.353162 +232.0638 3.138082 +232.0768 2.395643 +233.0718 5.80983 +233.0845 3.159738 +233.1087 0.427792 +234.0798 4.316928 +234.0909 0.888682 +235.0871 0.66125 +240.0766 1.147355 +241.0969 3.968516 +243.093 0.665679 +244.0768 1.400506 +245.0718 11.799856 +246.0795 1.567006 +247.0875 10.18918 +249.0301 0.520936 +253.0968 0.861238 +253.1205 3.900738 +254.0924 0.664698 +255.0997 0.622718 +259.0873 0.628177 +261.1031 60.583396 +268.1077 0.757727 +273.1038 1.185548 +286.0622 0.760026 +286.0832 0.518361 +286.0984 2.613052 +286.1193 0.314798 +301.084 1.12488 +301.1219 3.734949 + +# SampleName = Orphenadrine +# InChI = InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 +# InChIKey = QVYRGXJJSLMXQH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999999519554 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1852 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001001001101111011011110111111000000000000000000000000000 +88.0757 0.124044 +103.0541 0.240857 +115.054 0.25678 +141.0698 0.598663 +152.0619 0.129001 +153.0698 2.664838 +165.0698 3.524721 +166.0777 31.220628 +179.0856 3.580497 +180.0929 0.240818 +181.1011 100 +183.0807 0.158985 +193.0759 0.172528 + +# SampleName = Orphenadrine +# InChI = InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 +# InChIKey = QVYRGXJJSLMXQH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999999519554 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1852 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001001001101111011011110111111000000000000000000000000000 +50.0151 0.984833 +51.0229 1.616566 +53.0386 1.456183 +62.0151 0.290297 +63.0229 1.838486 +65.0386 1.721884 +75.0228 0.213995 +76.0307 0.204086 +77.0385 2.378175 +78.0464 0.845003 +79.0542 0.16144 +81.0335 0.141578 +87.0228 0.371041 +89.0386 3.070251 +91.0542 2.607755 +95.0492 4.296775 +102.0464 0.93 +103.0542 1.348084 +104.0619 0.181038 +105.0448 2.338295 +113.0384 0.355631 +115.0542 30.235886 +126.0464 0.816227 +127.0542 0.39972 +128.062 1.876432 +138.0465 0.183801 +139.0542 8.799425 +140.0619 0.423584 +141.0698 2.720608 +145.0648 0.175423 +150.0464 0.688315 +151.0545 0.523572 +152.0621 7.372461 +153.0698 0.348987 +155.0603 0.402405 +163.0542 6.17685 +164.0621 12.85264 +165.0699 100 +166.0778 0.363138 +168.0569 4.170938 +169.0648 1.544309 +176.0621 2.470007 +177.0698 2.304259 +178.0777 8.874303 +179.0604 0.427569 +179.0856 0.368005 +196.0519 1.518715 + +# SampleName = Microcystin-RR +# InChI = InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35+,36+,37-,39+/m0/s1 +# InChIKey = JIGDOBKZMULDHS-MANBMOCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009159999990515644 +# MSLevel = MS2 +# IonizedPrecursorMass = 1038.5731 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001110011000111111111011111111111111111111000000000000000000000000000 +72.0808 1.152521 +74.0601 0.212374 +77.0386 6.513121 +79.0543 12.497224 +80.0496 5.024823 +81.0336 1.053226 +81.0699 0.916832 +82.0289 2.924574 +82.0653 5.478429 +83.0604 0.313332 +84.0445 10.79345 +85.0285 2.343519 +85.0761 1.793419 +86.0602 1.469059 +86.0715 0.316134 +91.0543 42.583816 +92.0621 0.88333 +93.07 6.668903 +94.0652 2.671505 +95.0492 43.399691 +95.0604 5.915689 +96.0446 2.762109 +96.0808 1.429249 +97.0761 5.852504 +98.0601 6.28425 +99.0191 1.497453 +99.0918 4.487369 +100.0757 0.838619 +102.0465 3.499636 +102.0552 0.395831 +103.0543 100 +104.0576 1.503941 +105.0448 6.63537 +105.07 26.999868 +106.0524 0.35121 +106.0652 0.286392 +107.0856 12.450611 +108.0446 0.261924 +108.0683 0.35599 +108.0809 1.560263 +109.065 2.970992 +109.0763 0.479962 +110.0238 0.310171 +110.0601 1.475907 +110.0714 0.343913 +110.0966 0.803228 +111.0553 0.263063 +111.0919 0.27923 +112.0395 0.454311 +112.087 7.140055 +113.0235 2.713294 +113.071 1.000979 +114.0551 0.500954 +114.1027 0.837585 +115.0543 14.716786 +115.0867 2.212175 +116.0622 1.35568 +116.0709 0.845137 +117.07 6.632119 +118.0653 0.511697 +119.0494 0.20731 +119.0605 1.007122 +119.0856 1.393768 +120.057 1.454735 +120.0808 1.499281 +121.0761 3.86478 +122.0602 0.974024 +122.0965 0.348064 +123.0556 0.206875 +123.0918 1.430672 +124.0759 0.401449 +124.0871 0.37872 +125.071 1.529203 +127.0867 17.201223 +128.0623 1.701032 +129.0699 1.445221 +130.0503 0.379619 +130.0654 0.304687 +130.0976 0.964165 +131.0858 0.834574 +132.0808 0.448812 +133.1015 0.227358 +135.0806 3.464994 +135.1171 0.288834 +137.1071 0.207085 +138.0549 0.244229 +138.0662 0.293839 +138.0914 0.249803 +139.0867 0.595829 +141.0657 1.533908 +146.0966 0.314426 +149.0712 2.33775 +149.1078 0.294423 +151.0868 0.884858 +152.0711 0.328106 +162.1025 0.23903 +163.0867 0.937479 +164.0822 0.205437 +165.0703 0.980632 +165.1025 0.916293 +166.0974 0.24357 +167.0813 2.415649 +170.0966 0.878355 +178.0978 0.381566 +195.0766 0.444212 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1911 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +53.0023 0.937112 +53.0387 4.029548 +54.0339 0.274576 +55.0543 36.501705 +58.0288 0.303293 +67.0542 0.165959 +67.9893 0.227386 +72.0443 8.678688 +77.0385 0.207617 +79.0542 0.77708 +81.0698 0.350964 +83.0855 70.329262 +91.0542 4.632776 +95.049 0.435986 +103.0542 3.071522 +105.0699 13.47809 +115.0542 10.59324 +116.062 1.010298 +117.0572 8.905335 +117.0698 18.457214 +118.0651 0.385788 +119.0854 1.541346 +127.0539 0.4455 +128.062 17.480432 +129.0698 41.552378 +130.0651 17.689665 +131.073 12.165938 +132.0807 100 +143.0731 1.546295 +144.0808 10.965897 +145.0649 2.327124 +145.0886 13.895174 +146.0964 25.192776 +155.0602 2.695893 +156.0809 0.391511 +158.0964 2.93391 +171.0917 0.261825 +173.1073 0.211196 +174.0913 25.058936 +185.1073 0.262875 +203.1178 0.295495 + +# SampleName = 2-Chlorobenzenesulfonamide +# InChI = InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10) +# InChIKey = JCCBZCMSYUSCFM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04688800001417803 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.9881 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001001100000100000001100110000100001000010100000100010100000001000101100001001011111000000000000000000000000000 +50.0152 0.170918 +59.0491 0.154433 +65.0385 0.532584 +75.0227 0.82214 +86.9996 1.328655 +93.0334 3.311334 +94.0413 4.331879 +101.0152 0.279847 +110.9992 2.54204 +111.044 13.565409 +121.0396 3.439566 +126.9945 1.095822 +129.0101 8.691654 +130.9718 0.431772 +139.0057 55.328509 +145.9668 0.352178 +174.9614 100 +191.9878 1.596093 + +# SampleName = Risperidone +# InChI = InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = NZCJCBZLNHDNCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.107 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000000100100010010100000001000001000001000101001011010111111000000000000000000000000000 +50.015 0.113518 +51.0228 0.120471 +53.0022 3.939826 +53.9974 0.79901 +61.0072 0.442104 +62.0151 2.809831 +63.0229 13.124249 +65.0385 100 +67.0542 0.125861 +75.0228 0.173672 +78.0085 0.227083 +79.0178 0.283017 +83.0491 0.268671 +89.0385 0.841998 +90.0464 0.132489 +91.0542 34.284412 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0013520000265998533 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9561 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +96.984 0.144239 +123.995 0.183466 +131.9668 0.460459 +134.0474 0.289397 +139.9897 0.121769 +141.0214 0.182752 +141.9506 0.319532 +142.0055 0.30806 +152.0136 0.108919 +155.9845 0.132077 +157.0162 0.194233 +158.0002 0.270649 +159.9618 0.335323 +169.0162 0.307858 +169.946 0.331752 +187.9567 1.563231 +203.9516 1.792558 +204.9834 15.54837 +214.9677 2.294363 +215.9747 0.25906 +220.9782 6.178859 +230.9626 12.636281 +232.9783 0.68959 +242.9738 7.260262 +268.9451 0.405975 +278.9295 80.449403 +286.9558 8.473585 +295.956 100 +310.9555 0.793531 + +# SampleName = Nordeprenyl +# InChI = InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3 +# InChIKey = UUFAJPMQSFXDFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.1277 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000100000000000000000100010000001100110000010000001000000001000001000101101011010111101000000000000000000000000000 +50.0151 1.027392 +51.0229 1.270057 +53.0022 1.688936 +53.0386 0.243605 +53.9974 0.359661 +62.0151 0.482836 +63.0229 4.934233 +65.0386 86.754305 +77.0386 0.546001 +78.0464 0.537074 +79.0542 0.225816 +90.0463 0.175889 +91.0542 100 +95.0491 0.772067 +103.0542 0.505065 +105.0446 0.497605 +115.0542 0.187987 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +225.0558 0.141936 +269.0455 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +50.0151 12.888342 +51.023 14.87905 +52.0308 0.538769 +53.0022 12.877648 +53.0386 3.911671 +53.9975 1.830412 +55.0179 3.211394 +61.0073 4.06772 +62.0151 16.364589 +63.023 34.082683 +64.0308 1.002489 +65.0386 100 +66.0101 0.473449 +66.0464 0.631631 +67.0178 3.589976 +67.9893 1.165168 +68.0258 0.13877 +68.9971 39.193193 +74.0151 8.094844 +75.0229 16.435778 +76.0307 2.216483 +77.0386 5.936804 +78.0464 2.323745 +79.0179 2.141689 +79.0542 0.517775 +81.0335 1.487606 +87.023 2.297383 +88.0308 0.842169 +89.0386 28.306409 +90.01 1.454425 +90.0465 1.269224 +91.018 1.00105 +91.0543 11.983067 +92.0257 0.242925 +94.0414 0.250229 +95.0492 11.756168 +98.0152 1.350428 +99.0229 1.322703 +101.0386 0.49177 +102.0465 4.277276 +103.0543 1.190769 +105.0335 0.691549 +105.0448 5.884616 +107.0491 0.458157 +113.0386 3.237931 +114.0464 0.908567 +115.0543 29.028949 +118.0413 0.65512 +119.049 0.148203 +121.0286 0.138123 +125.0389 0.255666 +126.0465 3.463115 +127.0541 0.733858 +128.0621 2.289516 +129.0446 0.81433 +131.0494 0.546489 +132.0573 0.229534 +138.0464 0.44936 +139.0543 16.526228 +140.0619 0.194964 +141.0702 0.135374 +145.065 0.166679 +150.0465 3.547236 +151.0544 0.155095 +152.0624 0.893319 +155.0604 0.746759 +168.0568 0.185257 +169.0647 0.812093 +179.0606 0.204308 + +# SampleName = Risperidone +# InChI = InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = NZCJCBZLNHDNCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.107 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000000100100010010100000001000001000001000101001011010111111000000000000000000000000000 +60.0444 0.611874 +68.0495 0.2721 +70.0651 1.292859 +79.0542 0.18089 +84.0444 20.440642 +91.0542 100 +107.0492 0.281625 +111.0441 0.267547 +115.0754 0.240704 +117.0699 0.732509 +141.0907 0.314369 +146.0965 0.226965 +148.112 2.819729 +158.0968 0.103215 +159.1048 0.356355 +176.107 78.112972 + +# SampleName = Levofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 +# InChIKey = GSDSWSVVBLHKDQ-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999913510546 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 163 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +56.0496 0.434275 +58.0652 14.716317 +67.0543 0.357493 +69.0699 0.640685 +70.0651 10.603087 +71.073 0.156631 +72.0807 5.310231 +82.0651 1.434737 +83.0603 0.16274 +84.0808 2.196185 +85.0886 1.007093 +97.076 0.156183 +104.0494 0.148981 +122.04 1.538926 +132.0444 0.181667 +144.0807 0.153329 +146.0596 0.179432 +148.0393 0.234991 +148.0556 0.388854 +149.051 0.367337 +150.0349 2.134857 +151.0426 0.40503 +152.0505 0.183113 +156.068 0.104002 +157.0395 0.336295 +157.076 0.113314 +158.0237 1.451778 +160.0396 0.193758 +160.0556 0.547474 +162.0712 0.107937 +163.0426 0.410416 +164.0504 0.772379 +165.0456 0.695695 +170.0603 0.121228 +171.0551 2.127818 +173.0707 0.369433 +174.0711 0.314195 +175.0497 0.136641 +175.0666 0.340066 +176.0341 0.395018 +176.0504 0.412145 +176.074 0.168436 +177.0459 0.151388 +177.0581 0.189153 +178.0297 5.382557 +179.0375 6.682469 +179.0612 0.497256 +180.0453 2.595928 +184.0631 0.404919 +185.0338 0.109206 +185.0709 0.355405 +187.0667 0.107924 +188.0506 1.90212 +189.0459 0.369271 +190.0294 0.135083 +190.0536 0.148603 +190.0662 0.451481 +191.0375 0.991152 +191.0615 1.266969 +192.0453 3.752791 +193.0165 0.568759 +193.0405 6.467949 +194.0245 5.48701 +194.0483 2.55639 +194.0609 3.209139 +195.0561 1.025664 +196.0402 0.118836 +197.0711 0.185815 +198.0551 0.110208 +198.0783 0.328633 +199.0498 5.36935 +200.0576 1.361564 +201.0576 0.398515 +201.0655 1.694651 +202.0659 2.474351 +203.0376 0.77291 +203.061 2.324709 +204.0455 3.239958 +204.0694 0.625888 +204.0819 0.168766 +205.0407 17.518302 +205.077 10.255947 +206.0485 0.843022 +206.0611 0.600089 +207.0567 0.874664 +211.0499 0.100644 +211.0863 0.109136 +213.0658 0.621539 +213.1019 0.160703 +214.0533 0.169471 +214.0854 0.125757 +215.0615 0.754177 +216.0454 0.33773 +216.0699 0.173974 +216.0816 0.192333 +217.0405 1.531233 +217.0769 0.534169 +218.0486 1.672217 +218.0611 1.362784 +218.0855 0.136685 +219.0563 27.183405 +219.0683 1.956775 +220.064 3.560474 +220.0765 1.262316 +221.0719 37.528436 +223.0858 0.303901 +224.0705 0.167484 +225.0647 0.119781 +226.0734 0.428641 +226.0978 0.190775 +227.0811 0.178658 +228.0686 0.134537 +229.0769 0.146257 +231.0207 0.11233 +231.0562 1.805692 +231.0925 0.41622 +232.0641 0.845387 +232.0768 0.770146 +233.0718 4.683311 +233.0844 1.490198 +233.1084 0.357086 +234.0797 1.155735 +234.0923 0.884181 +235.0874 0.505027 +240.0768 0.336635 +241.0967 3.104442 +243.0928 0.79129 +244.0766 1.174957 +245.0718 3.747562 +246.0795 0.71821 +247.0874 6.954336 +253.097 0.176555 +253.1204 0.8637 +254.0923 0.401389 +255.1001 1.443774 +255.1126 0.265574 +256.1081 0.166956 +261.1031 100 +268.1078 0.707474 +268.1439 0.558876 +269.1154 0.361269 +270.1234 0.986281 +273.0895 0.193139 +273.103 2.140262 +275.1184 0.809971 +286.0622 0.126416 +286.0819 0.445902 +286.0975 0.178104 +286.1177 0.616905 +296.1024 0.145695 +296.1396 0.226355 +298.1551 0.33557 +301.0856 1.395384 +301.1219 4.021112 +305.0931 0.333036 +313.0812 0.128917 +314.1135 0.390139 +314.1502 0.16959 +316.1089 0.538356 +316.1454 0.790107 +318.1608 1.780512 +344.1401 0.11101 +362.1511 1.39239 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +55.0189 2.321712 +59.0139 100 +65.0035 0.269587 +65.0397 1.871047 +67.0189 0.322865 +68.9983 0.621466 +89.0397 1.317107 +91.0553 0.434949 +93.0345 2.202289 +102.0476 1.508461 +103.0554 1.675118 +107.0505 0.328133 +115.0553 10.556375 +117.0346 3.198776 +119.0502 1.257525 +130.0424 4.195609 +131.0502 2.182169 +139.0554 0.505238 +141.0712 0.523199 +143.0502 6.569217 +145.0292 3.245492 +147.045 0.443066 +158.0374 1.282049 +165.071 2.530853 +167.0505 1.812329 +169.0657 0.528725 +173.0243 1.068072 +180.0582 1.772003 +182.0374 0.349979 +189.0708 2.208765 +191.0511 0.385642 +193.0658 3.133927 +202.0785 2.283804 +204.0584 0.506879 +205.0659 0.331414 +206.0742 0.54021 +217.0656 2.986008 +219.0816 1.047607 +230.0733 3.172094 +231.0813 0.484255 +243.0824 0.299982 +245.0614 1.257007 +275.1082 0.338063 + +# SampleName = Risperidone +# InChI = InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = NZCJCBZLNHDNCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.107 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000000100100010010100000001000001000001000101001011010111111000000000000000000000000000 +51.0227 0.132326 +53.0022 1.587844 +53.9974 0.359954 +62.0151 0.814316 +63.0229 6.951181 +64.0305 0.104394 +65.0385 100 +67.0543 0.12259 +78.0086 0.113784 +83.0491 0.238369 +89.0385 0.475046 +90.0464 0.121998 +91.0541 80.549003 +115.0541 0.133861 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038668000001962355 +# MSLevel = MS2 +# IonizedPrecursorMass = 1002.5183 +# NumPeaks = 189 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +70.065 0.200973 +74.0236 2.197365 +74.0964 0.213048 +77.0385 3.449535 +78.0463 0.534957 +79.0542 26.197738 +80.0495 5.127704 +81.0336 0.56469 +81.0573 0.786518 +81.0699 1.765542 +82.0288 2.005954 +82.0651 16.238192 +83.0491 0.129549 +83.0605 0.190735 +84.0444 18.581621 +84.0808 1.123137 +85.0284 2.271662 +85.0649 0.159001 +86.06 1.887483 +86.0964 22.984819 +91.0542 100 +92.0619 1.317142 +93.0698 24.331476 +94.0651 5.552706 +95.0491 24.666501 +95.0855 2.370255 +96.0445 1.058885 +96.0682 0.201795 +96.0807 1.923359 +97.0761 0.537673 +98.0601 0.512585 +99.0917 12.787711 +100.0395 0.147022 +102.0464 1.274219 +102.055 1.551898 +103.0542 94.723392 +104.0579 0.334092 +104.0619 0.157191 +105.0447 3.51055 +105.0699 60.143475 +106.0525 0.485556 +106.0651 0.617269 +106.0775 0.512542 +107.0855 94.022913 +108.0681 1.410366 +108.0807 1.580217 +108.0888 0.259193 +109.0648 11.002635 +110.06 6.065142 +110.0964 0.948752 +111.0552 0.155573 +111.0917 0.198392 +112.0393 0.678068 +112.0756 0.552912 +112.1122 0.199985 +113.0233 5.739857 +113.0709 1.329885 +115.0542 12.325335 +116.062 1.327717 +117.0698 13.941113 +118.0651 2.077455 +119.0491 18.286752 +119.0603 2.410353 +119.0855 6.095956 +120.0528 0.212453 +120.0569 1.720247 +120.0807 2.596418 +120.0932 1.986771 +121.0647 2.178906 +121.076 8.505188 +121.101 1.031128 +122.0599 2.077963 +122.0838 1.041441 +122.0964 1.600685 +123.0917 2.680084 +124.0756 1.670822 +124.1119 1.268274 +125.0711 0.96008 +126.0551 0.199773 +127.0866 65.341669 +128.0341 0.501825 +128.062 5.953107 +128.0706 0.643775 +129.0698 4.283398 +130.0499 1.646285 +130.0652 1.955832 +130.0777 2.009964 +131.0729 0.568665 +131.0855 8.500314 +132.0808 0.999783 +133.052 0.159937 +133.0647 0.221471 +133.0884 0.158654 +133.1011 2.650374 +134.06 0.662704 +134.0964 0.840122 +135.0684 0.930865 +135.0803 17.488556 +135.1167 12.733493 +136.0756 41.043297 +137.071 0.293829 +137.0961 0.215665 +138.0548 4.162286 +139.0865 1.405251 +140.0705 0.588869 +141.0651 0.13435 +141.0698 1.461487 +142.0777 0.712577 +143.0731 0.556621 +143.0856 1.97143 +144.0445 0.152482 +144.0809 0.351473 +144.0936 0.52933 +145.0647 1.719155 +145.1012 2.834708 +146.0601 4.47425 +146.0965 2.698624 +146.109 0.803687 +147.0439 0.223243 +147.0679 0.19627 +147.0804 0.527109 +147.0919 0.194872 +147.1043 0.299319 +148.0759 0.496003 +148.1122 0.495073 +149.0709 8.055118 +150.0548 0.484602 +150.1279 0.149337 +151.0865 1.22065 +152.0622 0.488462 +152.0707 0.133728 +152.107 0.262176 +153.07 0.704714 +154.0777 0.614442 +155.0604 0.23236 +155.0807 1.857748 +156.081 0.146383 +156.0935 0.181439 +157.0645 0.145349 +158.0726 0.246195 +158.0964 0.840231 +159.0678 0.513517 +159.08 1.167826 +159.1169 0.712454 +160.0757 0.167613 +160.1122 0.580546 +161.096 0.263443 +162.0547 1.665915 +162.0911 1.506469 +162.1273 0.976895 +163.0863 0.471578 +163.1117 2.693035 +164.0705 0.159773 +164.1065 0.115566 +165.0698 2.742866 +166.0777 1.137128 +167.0812 16.954887 +168.0655 0.968253 +169.1013 0.17154 +171.0807 0.143818 +172.1116 0.226251 +173.0962 0.924475 +174.0912 1.178846 +174.1276 0.192254 +176.1068 1.068241 +178.0775 0.452761 +179.0854 2.217897 +180.0933 1.071632 +181.1009 1.082469 +181.1336 0.61337 +184.1117 0.477974 +186.1277 0.161778 +188.1072 0.25808 +188.1436 0.228302 +192.0654 0.175282 +192.0933 0.269028 +193.1015 0.840185 +194.1089 0.283262 +194.165 0.503497 +195.0761 3.580606 +195.1162 0.49125 +196.0602 0.696433 +196.1117 0.2053 +202.0861 0.687091 +204.1377 0.127937 +207.1168 0.29301 +213.0867 2.102683 +217.1012 0.148135 +226.1593 0.505925 + +# SampleName = 4-Amino-6-chloro-1,3-benzenedisulfonamide +# InChI = InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) +# InChIKey = IHJCXVZDYSXXFT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.839999630552484E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.9572 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111100100101000100000011001001100000100100001100110000100001000010100000110111100010101010101100001011011111000000000000000000000000000 +61.9706 1.645574 +77.9655 100 +79.9812 5.981846 +120.0569 12.503651 +136.0514 14.026166 +138.002 8.646527 +169.0075 9.721657 +204.9842 3.841003 + +# SampleName = 4-Amino-6-chloro-1,3-benzenedisulfonamide +# InChI = InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) +# InChIKey = IHJCXVZDYSXXFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.9718 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111100100101000100000011001001100000100100001100110000100001000010100000110111100010101010101100001011011111000000000000000000000000000 +50.0152 1.249414 +51.0103 0.240912 +51.023 0.336812 +52.0182 2.12661 +53.0023 0.285877 +54.034 0.324982 +56.0495 0.336644 +60.984 0.232054 +61.0072 0.469182 +61.9792 4.578708 +62.0151 4.222946 +62.9633 1.058203 +63.023 3.023598 +63.9851 14.366156 +63.9949 1.378027 +64.0181 2.652755 +65.026 3.174722 +66.0338 12.097504 +67.0291 0.485777 +67.0417 7.223501 +68.0131 3.663751 +68.0495 0.208282 +68.9794 1.797508 +69.0447 0.450008 +70.0525 0.450092 +72.9839 18.476943 +73.9792 0.447148 +74.9996 4.537023 +76.0182 13.018544 +77.0022 7.470328 +78.0338 30.78856 +78.9403 1.267691 +79.0179 1.566575 +79.0292 0.533825 +79.0417 2.30159 +80.0131 3.824602 +80.0494 1.141124 +81.0336 1.128257 +81.0447 0.393382 +82.0288 3.482464 +82.0526 1.468489 +84.9743 0.926001 +84.9839 5.776373 +85.9792 9.088707 +86.9996 18.804476 +87.9949 5.479984 +88.0182 1.366786 +89.026 100 +90.0105 4.156929 +90.0338 2.585981 +91.0291 1.537785 +92.0131 1.782286 +92.0369 2.134291 +93.0447 24.930472 +94.0287 8.764482 +94.0525 3.128272 +95.9902 1.125257 +96.0444 3.117115 +96.984 33.997062 +97.9792 17.482262 +98.9842 0.497719 +98.9995 1.745731 +99.9949 25.583744 +101.0027 13.933108 +102.0105 26.764422 +102.9404 3.083812 +104.9561 16.856405 +105.0447 7.499146 +106.0286 1.642992 +106.0526 6.083863 +106.9824 18.67704 +107.0366 0.979432 +107.9903 2.72791 +108.9981 0.243323 +109.0395 2.628226 +110.0474 1.284903 +110.9632 3.792477 +111.0315 1.509669 +111.0553 1.544765 +111.9949 23.962254 +112.9789 3.485379 +112.9901 5.425601 +113.0026 1.27212 +113.9741 1.896995 +114.0105 28.88851 +114.9945 2.666939 +115.9898 1.100785 +117.0212 0.370675 +118.0054 3.373445 +119.024 0.305836 +120.0079 1.753833 +121.0396 2.033318 +122.0474 1.20117 +123.9949 16.957183 +124.009 1.374383 +124.0394 10.714403 +125.0027 6.930616 +125.9977 0.462734 +127.0058 7.613995 +127.9898 11.306368 +129.0214 49.363141 +130.0055 39.95803 +131.0009 1.94751 +131.9669 2.443828 +131.9847 13.196607 +139.0059 2.362841 +139.9898 16.722101 +140.9978 2.154783 +141.9514 4.757836 +142.0055 46.88716 +142.9592 0.397194 +145.0163 5.399587 +152.0008 1.316019 +155.0007 11.803386 +155.9846 30.64038 +157.0163 6.075762 +158.0004 2.309467 +160.016 11.949548 +169.9469 0.311947 +173.0112 50.777246 +173.9952 56.202343 +188.9645 0.324814 +220.9785 0.284952 + +# SampleName = Pramoxine +# InChI = InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 +# InChIKey = DQKXQSGTHWVTAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000000000110000000010110100000000101111110101110001111001000011000011111101011011111111111000000000000000000000000000 +86.0599 0.222576 +88.0756 1.005832 +100.0756 8.173703 +102.0913 0.221069 +123.0439 0.529736 +126.0914 0.108203 +128.1069 12.881155 +151.0753 5.146317 +179.1065 1.055981 +207.1379 0.878837 +238.1434 0.236807 +294.2062 100 + +# SampleName = 2-Chlorobenzenesulfonamide +# InChI = InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10) +# InChIKey = JCCBZCMSYUSCFM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04688800001417803 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.9881 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001001100000100000001100110000100001000010100000100010100000001000101100001001011111000000000000000000000000000 +50.0152 0.354019 +53.0022 1.608743 +60.9839 0.101711 +65.0385 3.352365 +74.0151 7.503748 +75.0229 100 +76.0307 1.42008 +79.0178 0.409426 +80.0257 0.114521 +84.9839 7.556697 +86.9996 4.223627 +93.0334 2.0154 +94.0412 2.203659 +98.0362 0.14258 +98.9996 0.825572 +101.0154 0.150054 +110.9995 24.254533 +111.044 7.564431 +114.9943 0.449988 +121.0396 1.174972 +126.9943 0.132528 +129.0101 57.775598 +139.0057 61.620401 + +# SampleName = Pramoxine +# InChI = InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 +# InChIKey = DQKXQSGTHWVTAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000000000110000000010110100000000101111110101110001111001000011000011111101011011111111111000000000000000000000000000 +56.0495 2.850934 +57.0573 0.12623 +57.0699 0.928642 +58.0651 1.088664 +65.0386 0.134712 +67.0542 0.60436 +68.997 0.121699 +70.0651 5.633768 +72.0443 0.13922 +72.0807 2.599205 +79.0541 0.12637 +82.0651 0.156224 +84.0807 0.620178 +85.0521 0.103857 +86.06 6.372573 +87.0679 0.150709 +88.0756 1.83219 +95.0491 1.830051 +98.06 0.126073 +98.0964 0.972263 +100.0756 100 +102.0912 1.15059 +105.0698 0.323473 +107.0488 0.192037 +109.0283 0.591475 +110.0362 0.405731 +111.044 0.260076 +121.0396 0.327209 +123.044 18.197794 +126.0912 0.277672 +128.1069 14.202194 +133.0646 0.272111 +151.0753 6.085864 +179.1066 1.146376 +294.2062 0.503923 + +# SampleName = Mianserin +# InChI = InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 +# InChIKey = UEQUQVLFIPOEMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999992359662 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.1699 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +51.0229 0.115871 +53.0386 0.271948 +56.0495 5.94364 +57.0573 0.4591 +58.0651 100 +65.0385 1.676289 +70.0651 15.869795 +72.0807 1.669 +77.0384 0.889854 +79.0542 1.891783 +80.0494 0.27455 +82.0651 0.512714 +85.076 4.505259 +89.0384 0.128791 +90.0464 0.114378 +91.0542 37.843246 +92.0495 2.200153 +93.0573 0.568401 +93.0699 0.905715 +94.0651 0.429909 +95.0491 1.185977 +97.0759 0.129496 +98.0837 0.54956 +103.0542 3.956605 +104.0494 0.772541 +104.0619 0.150161 +105.0448 0.640741 +105.0699 8.695025 +106.0651 9.954333 +107.0728 0.61906 +109.0649 0.585651 +115.0542 15.118719 +116.0494 2.185462 +116.062 2.350271 +117.0573 7.952871 +117.0698 11.368543 +118.0651 29.372015 +119.0606 0.521103 +119.0729 1.259641 +119.0856 0.855858 +120.0808 13.321334 +128.062 1.87782 +129.0698 4.810901 +130.0651 11.602764 +131.0602 0.292591 +131.0729 4.365714 +131.0855 1.281886 +132.0807 4.619078 +133.0761 0.164811 +133.0886 0.435063 +134.06 0.181648 +134.0964 0.182778 +141.0699 0.375527 +142.0652 0.461963 +143.0729 1.324844 +144.0808 10.799454 +145.0647 0.178639 +145.0763 0.268014 +145.0886 1.851385 +146.0964 9.490746 +147.1041 0.786248 +148.112 0.367576 +153.0698 0.157868 +154.0651 0.119271 +155.0603 0.497729 +156.0807 0.789005 +157.0886 2.614361 +158.0964 7.393361 +159.0915 0.912017 +159.1041 0.713805 +160.112 0.746711 +161.1073 7.765533 +165.0698 1.75666 +166.0776 2.329321 +167.073 0.157038 +167.0853 0.594214 +170.0962 0.281862 +171.0915 0.142437 +172.112 0.966951 +173.1074 1.179348 +174.1152 1.01173 +178.0777 5.871297 +179.0855 5.3769 +180.0808 0.710399 +181.1011 2.029047 +189.0697 0.139917 +190.0776 0.394178 +191.0853 1.017324 +192.0807 4.404784 +192.0935 0.504856 +193.0886 29.163971 +194.0964 5.417966 +202.0776 0.563432 +203.0854 0.713041 +204.0808 3.21184 +205.0887 1.801649 +205.1012 0.122043 +206.0965 7.817872 +207.1043 7.313032 +208.1121 26.342765 +217.0887 1.153764 +218.0964 3.964286 +219.0916 0.350174 +219.1042 1.640408 +220.112 5.61034 +221.1198 0.598001 +222.1277 4.030757 +231.1046 0.135084 +232.112 1.253681 +233.1075 1.175469 +234.1278 1.014262 +235.1228 0.904341 +247.1228 1.321528 +248.1307 4.079032 +249.1384 0.621209 +250.1464 1.137276 +261.1385 0.321296 +262.1463 0.418021 +263.1541 2.277777 +265.1696 0.551036 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 119 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +50.0151 5.346122 +51.023 6.298182 +52.0182 1.578843 +53.0022 1.706885 +53.0386 5.631625 +54.0339 36.735309 +55.0179 0.983813 +55.0291 0.162039 +55.0416 1.506708 +56.0495 3.427616 +57.0572 0.16059 +61.0073 0.752267 +62.0151 3.859166 +63.0229 13.289927 +64.0307 1.305678 +65.0386 27.669256 +66.0464 3.000056 +67.029 0.640977 +67.0417 0.661935 +67.0542 0.452906 +68.0369 1.083067 +68.0495 0.14043 +69.0447 8.562805 +70.0651 0.596948 +71.0603 0.599693 +72.9839 14.998716 +74.0151 19.659464 +75.0229 9.157453 +76.0307 1.252447 +77.0022 1.550235 +77.0385 7.355081 +78.0338 0.713735 +78.0464 2.8828 +79.0542 1.813608 +80.0494 2.589731 +81.0447 100 +82.0525 5.462543 +82.9449 1.023104 +83.0604 0.536804 +83.9761 0.661793 +84.984 0.956128 +86.9632 0.915116 +87.023 1.304395 +88.0308 3.154366 +89.0386 29.511159 +90.0464 2.474639 +91.0417 0.703452 +91.0542 8.102586 +92.0257 0.141435 +92.0495 0.906188 +93.0572 0.584713 +94.0413 3.822005 +95.0492 16.903804 +96.0444 1.194434 +96.984 4.880223 +98.0151 11.291852 +98.9996 3.418074 +99.0229 13.457044 +100.0307 0.879441 +101.0386 0.652789 +102.0464 3.022486 +103.0542 5.081049 +104.0494 1.855338 +104.0619 0.177811 +105.0447 9.842183 +106.0651 0.664533 +107.0491 0.750535 +107.0603 0.155419 +107.9761 0.73058 +108.984 8.771072 +109.0396 0.456389 +109.9918 0.516956 +111.044 1.432077 +113.0385 1.39121 +114.0464 0.626816 +115.0542 13.239234 +116.0495 0.442741 +116.0619 0.45461 +117.0573 2.608687 +118.065 1.535766 +119.0492 0.229041 +120.0444 2.818106 +121.0396 1.720302 +121.0521 0.196233 +122.9996 10.824652 +124.0074 0.751925 +126.0464 0.452924 +127.05 0.432941 +127.0541 0.344898 +128.0495 0.452403 +128.062 1.395257 +129.0097 0.105317 +129.0448 1.425535 +129.0574 0.111683 +130.0652 2.250372 +131.0492 1.549425 +131.0602 0.181319 +132.0571 0.491862 +132.9606 1.040618 +133.0523 0.13544 +134.06 0.117826 +134.9997 0.23108 +136.0075 2.477182 +140.0492 0.185026 +141.0569 0.127374 +142.0651 0.413364 +143.073 0.161263 +144.0805 0.146866 +144.9607 0.152429 +145.0645 0.179688 +146.0596 0.19859 +149.0151 0.598717 +154.0649 0.199279 +155.0604 0.473427 +158.06 0.256259 +158.9762 0.45908 +163.0056 0.59741 +169.9685 0.250526 +172.9667 0.436995 + +# SampleName = Deprenyl +# InChI = InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 +# InChIKey = MEZLKOACVSPNER-GFCCVEGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000033978853 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1434 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000001100110000010000001000000001000001000111001011010111101000000000000000000000000000 +58.0651 0.143957 +70.0651 19.713763 +77.0384 0.149178 +91.0543 62.52955 +96.0808 0.552214 +97.0886 0.152722 +104.0618 0.126737 +119.0856 100 +148.1122 0.335611 +188.1434 92.090102 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 162 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +50.015 0.568822 +51.0229 0.341463 +52.0182 0.266499 +53.0022 0.406256 +53.0386 2.717374 +54.0338 15.854886 +55.0178 0.844689 +55.0416 2.101977 +55.0542 0.113419 +56.0495 5.48226 +58.0651 0.281336 +62.0151 0.127127 +63.0229 0.94022 +64.0308 0.145047 +65.0386 11.167351 +66.0464 0.830998 +67.0291 0.311556 +67.0417 0.275486 +67.0542 0.485065 +68.0369 2.139231 +68.0494 0.607566 +69.0447 8.836257 +70.0651 4.378797 +71.0603 1.463597 +72.9839 1.456864 +74.015 0.858573 +75.0229 1.015848 +76.0306 0.137921 +77.0021 1.294171 +77.0385 2.187125 +78.0337 0.466594 +78.0464 0.968438 +79.0542 5.538052 +80.013 0.413063 +80.0494 2.070455 +81.0447 100 +82.0525 21.691695 +83.0603 1.275452 +84.0682 0.11551 +84.9839 0.425821 +86.0601 0.374835 +86.9632 1.127546 +88.0308 0.356061 +89.0386 6.287304 +90.0464 0.894362 +91.0542 8.112814 +92.0257 0.128872 +92.0495 0.744736 +93.0336 0.495698 +93.0573 0.65399 +93.0699 0.365679 +94.0413 5.337108 +94.0652 0.72777 +95.0491 9.347417 +96.0444 1.033973 +96.984 0.652599 +98.0152 0.265956 +98.9996 2.60445 +99.0229 2.922017 +101.0386 0.103687 +102.0464 1.327557 +103.0542 7.067851 +104.0494 1.200128 +104.062 0.891947 +105.0447 4.72311 +105.0572 0.678288 +105.0699 0.708182 +106.0651 2.772359 +107.0491 2.725801 +107.0604 0.322433 +107.0729 0.238187 +107.9761 0.136837 +108.0444 0.485826 +108.984 3.705534 +109.0396 1.884098 +109.0522 0.313274 +110.0599 0.106951 +110.9996 0.307958 +111.044 3.593022 +112.0074 0.105461 +112.0756 1.079834 +113.0383 0.193184 +114.0464 0.312603 +115.0542 11.808465 +116.0494 0.335475 +116.0621 1.370529 +117.0573 3.598028 +117.0698 1.308541 +118.0413 0.361602 +118.0651 3.594597 +119.0493 0.265904 +119.073 0.812815 +120.0444 9.415673 +120.0808 1.44912 +121.0396 6.004874 +121.0522 2.432611 +121.0644 0.436052 +122.06 4.070398 +122.9996 21.394858 +124.0074 2.546744 +125.0153 1.578491 +126.0466 0.117723 +127.0502 8.173501 +128.0025 0.297955 +128.0495 0.384348 +128.062 2.059897 +129.0103 0.409494 +129.0445 0.282402 +129.0571 0.109754 +129.0698 0.623702 +130.0652 5.072681 +131.0492 2.577782 +131.0603 0.900673 +131.073 1.351132 +132.0445 0.342989 +132.0571 0.826236 +132.0807 1.010346 +132.9606 1.251721 +133.0522 1.057222 +133.9917 0.765391 +134.06 2.031635 +134.9995 1.004215 +135.0678 0.259128 +136.0074 4.468663 +136.0757 1.742126 +137.0153 0.115039 +139.0057 0.729668 +140.0494 0.329306 +141.0572 0.570863 +142.0651 0.559709 +143.0729 1.009754 +144.0808 1.378916 +144.9606 0.890491 +145.0648 0.481196 +145.9686 0.249737 +146.06 1.028552 +146.0966 0.34631 +148.0758 0.391739 +149.0153 2.421092 +150.023 0.763585 +153.01 0.271133 +154.0652 0.515996 +155.0603 0.714503 +156.0683 0.356765 +156.0808 0.444661 +157.9687 0.584269 +158.06 1.383334 +158.9763 11.365452 +160.0756 0.58629 +162.0105 0.330389 +162.971 0.728355 +163.0057 2.310391 +168.0682 0.141236 +169.9684 6.721027 +170.9763 0.517425 +172.0757 0.304897 +172.9557 1.396579 +172.9668 4.918737 +174.0915 0.130616 +177.0338 0.107365 +182.9764 0.301257 +203.037 0.448659 + +# SampleName = Mianserin +# InChI = InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 +# InChIKey = UEQUQVLFIPOEMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999992359662 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.1699 +# NumPeaks = 134 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +50.0151 1.752659 +51.0229 1.826735 +53.0386 4.395459 +53.9975 0.15383 +54.0338 0.109194 +55.0179 0.199539 +55.0417 0.123882 +56.0495 11.363734 +57.0573 1.066479 +58.0651 56.740842 +62.0149 0.203597 +63.0228 1.513245 +64.0306 0.125824 +65.0386 34.300207 +66.0464 0.737705 +67.0417 0.140391 +67.0542 0.152135 +70.0651 4.999021 +72.0807 0.5226 +77.0385 8.094819 +78.0338 0.437772 +78.0464 3.232592 +79.0542 8.36357 +80.0494 0.798948 +81.0334 0.62752 +82.065 0.50257 +83.0604 0.154363 +85.076 2.754041 +89.0385 11.411356 +90.0464 7.905855 +91.0542 100 +92.0495 2.495445 +93.0573 2.263669 +93.0698 0.508259 +94.0414 0.141848 +94.0651 0.636079 +95.0491 15.615908 +96.0444 0.578229 +102.0463 1.038125 +103.0542 15.13912 +104.0494 1.33431 +104.062 1.405536 +105.0447 7.968789 +105.0699 5.208873 +106.0651 9.027425 +107.073 0.148606 +109.0648 0.252609 +115.0542 46.368225 +116.0495 5.138409 +116.062 3.946323 +117.0573 18.240243 +117.0698 5.401556 +118.0651 15.396898 +119.0604 0.254332 +119.0729 1.031257 +119.0855 0.477679 +120.0808 1.758669 +127.0543 0.649467 +128.0494 2.724829 +128.062 8.176219 +129.0447 0.678728 +129.0572 0.73554 +129.0698 1.679713 +130.0651 22.550695 +131.0603 0.892985 +131.0729 4.923505 +132.0807 1.411359 +134.0601 0.216197 +139.0542 0.206476 +141.0698 1.083903 +142.0652 1.251437 +143.0729 3.410224 +144.0808 10.542682 +145.0648 0.729406 +145.076 0.461368 +145.0885 0.764402 +146.06 1.517626 +146.0964 1.388786 +151.0544 0.471023 +152.062 4.705274 +153.0571 0.157189 +153.0696 1.043598 +154.0651 0.557219 +155.0604 1.706031 +156.0807 1.97036 +157.0886 0.825138 +158.0966 0.801823 +159.0918 0.147493 +161.1073 0.579266 +163.0539 0.210184 +164.0618 0.430461 +165.0699 27.165694 +166.0651 0.688523 +166.0777 3.084293 +167.0729 1.946291 +167.0855 0.478435 +169.0648 0.762044 +173.1074 0.115395 +176.062 3.185229 +177.0573 0.538872 +177.0698 2.788092 +178.0777 26.110175 +179.0603 0.241069 +179.0733 1.016294 +179.0854 3.520144 +180.0808 1.594002 +189.0697 2.463851 +190.065 2.556613 +190.0771 0.96319 +191.0728 3.304057 +191.0856 1.486788 +192.0807 10.512356 +193.0886 17.888414 +194.0966 0.829104 +201.07 0.125127 +202.0776 1.637026 +203.073 0.257354 +203.0854 0.545907 +204.0808 9.900109 +205.0884 1.888997 +206.0964 10.194067 +207.1044 1.347339 +216.081 1.801111 +217.0886 6.69553 +218.0848 0.432722 +218.0962 2.640888 +219.0917 1.356476 +219.1044 0.520158 +220.1119 0.764723 +230.0962 0.509984 +231.1032 0.192141 +232.0995 0.226251 +233.1071 0.590013 +247.1228 0.436218 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +425.3426 0.785502 +469.3321 100 + +# SampleName = Deprenyl +# InChI = InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 +# InChIKey = MEZLKOACVSPNER-GFCCVEGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000033978853 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1434 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000001100110000010000001000000001000001000111001011010111101000000000000000000000000000 +51.0228 0.153706 +53.0022 0.245037 +58.0652 0.163278 +63.0229 0.584913 +65.0386 21.241572 +70.065 0.202554 +77.0387 0.147347 +79.0543 0.140329 +89.0384 0.105083 +91.0542 100 +95.0494 0.194545 +103.0542 0.106446 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +50.0151 5.079288 +51.023 5.964247 +52.0307 0.128856 +53.0022 4.397231 +53.0386 19.107766 +53.9975 0.952665 +55.0179 2.53826 +55.0543 19.177014 +57.0335 0.416299 +57.0699 0.208378 +59.0491 0.693145 +62.0151 0.130822 +63.0229 1.563056 +65.0386 42.655157 +66.0464 1.644412 +67.0543 20.563754 +67.9893 0.555131 +68.9971 0.155395 +69.0335 1.126091 +69.0699 1.165175 +75.023 0.216458 +76.0306 0.137731 +77.0386 14.794497 +78.0464 5.984857 +79.0542 43.076961 +80.0621 0.986087 +81.0335 1.861062 +81.0699 7.428054 +83.0492 0.16845 +89.0386 1.489692 +90.0464 0.181368 +91.0543 100 +92.0621 1.61069 +93.07 5.279141 +94.0413 1.681095 +94.0778 0.128867 +95.0492 47.993536 +97.0647 0.163974 +102.0465 1.813619 +103.0543 14.891045 +104.0621 3.340184 +105.0448 24.462632 +105.07 20.382919 +106.0778 0.534007 +107.0491 1.787495 +107.0856 0.858666 +108.0572 0.191861 +109.0649 1.430387 +115.0543 30.518949 +116.0621 3.989872 +117.07 7.455374 +118.0777 0.24777 +119.0493 0.668823 +119.0604 0.566417 +119.0857 3.083306 +120.0573 0.176847 +121.0649 0.746589 +126.0465 0.398881 +127.0543 1.936859 +128.0621 24.870134 +129.0699 9.896701 +130.0778 1.42749 +131.0491 1.047823 +131.0855 1.500479 +132.0571 0.103494 +133.0649 0.248251 +133.1011 0.201363 +135.0806 0.226445 +139.0543 0.16009 +141.0699 12.779753 +142.0778 3.12252 +143.0858 1.648851 +144.0571 0.46147 +145.0649 2.02258 +145.1013 0.558073 +147.0803 0.107439 +152.0622 4.311179 +153.07 5.009214 +154.0777 1.228958 +155.0604 3.498074 +155.0856 1.979279 +157.0649 0.592119 +165.07 5.944717 +166.0777 1.269808 +167.0857 1.567386 +168.0933 0.134633 +169.0646 0.484143 +169.1011 0.187877 +178.0778 2.237777 +179.086 1.175235 +180.0933 0.157452 +189.0699 0.219911 +191.0859 0.203346 +193.1017 0.137764 + +# SampleName = Microcystin-RR +# InChI = InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35+,36+,37-,39+/m0/s1 +# InChIKey = JIGDOBKZMULDHS-MANBMOCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038839999888296006 +# MSLevel = MS2 +# IonizedPrecursorMass = 1036.5585 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001110011000111111111011111111111111111111000000000000000000000000000 +128.0354 100 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +71.0139 0.228472 +71.0503 0.133023 +73.0296 0.825108 +83.0502 0.231195 +95.0501 0.175346 +99.0451 0.43695 +101.0244 0.319502 +107.0502 0.381327 +109.0658 0.104661 +111.0451 0.100805 +119.0502 0.243708 +121.0295 0.197654 +121.0658 1.685082 +122.0372 0.104459 +123.0451 0.322393 +123.0815 0.151207 +131.0501 0.247182 +133.0658 1.228165 +135.0451 0.248128 +135.0815 0.159592 +137.0607 0.271897 +143.05 0.166659 +144.0578 0.170858 +145.0658 0.334699 +147.0815 0.737534 +149.0607 0.718446 +151.0763 0.278109 +157.0658 0.322828 +159.0452 0.105027 +159.0815 0.396864 +160.053 0.104733 +161.0607 0.478762 +163.0765 0.145121 +165.0556 0.219833 +169.0658 0.197097 +171.0452 0.199003 +171.0815 0.34632 +172.053 0.488272 +173.0606 0.620613 +173.097 0.28151 +174.0685 0.136228 +175.04 0.60188 +175.0763 0.29077 +176.0478 0.382943 +177.0921 0.165465 +183.0813 0.134608 +185.0607 0.554985 +186.0685 0.590802 +187.0764 0.354372 +189.0557 0.618172 +189.0922 0.245866 +190.0634 0.308567 +191.0713 0.347601 +195.0812 0.115832 +197.0605 0.247965 +199.0762 0.156286 +201.0921 0.256963 +203.0713 0.421523 +204.079 0.290839 +207.0814 0.125115 +208.0891 0.232706 +209.0972 0.185592 +210.0685 0.215297 +221.0971 0.176642 +223.0765 0.270859 +224.0844 0.136833 +225.0921 0.153158 +227.1079 0.139366 +235.1127 0.137252 +237.0921 0.123141 +239.1075 0.132816 +241.1234 0.24094 +247.1128 0.307513 +249.1286 0.116449 +253.1234 0.103661 +255.1385 0.112216 +261.0918 0.175978 +261.128 0.132356 +263.1076 0.339189 +264.1152 0.150379 +265.1231 0.952962 +269.1547 0.103977 +274.1002 0.135903 +275.1078 0.275939 +277.0869 1.871079 +277.123 0.347011 +279.1024 0.30045 +279.1389 0.283702 +281.1182 0.114319 +289.1234 0.363224 +291.1026 1.429925 +291.1379 0.147877 +292.1105 3.293453 +293.1183 0.752582 +295.1338 0.472338 +296.1416 0.613308 +305.1182 0.4883 +307.1338 1.742858 +308.1418 0.233778 +309.113 0.193793 +309.1496 0.202899 +310.1211 0.718261 +311.1289 0.290106 +311.1652 0.523375 +319.1336 0.159623 +323.1287 0.885598 +325.1445 1.558766 +337.1445 0.923505 +338.1525 0.115339 +353.1757 0.765185 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +71.0504 11.503351 +81.0344 0.948046 +99.0452 1.088283 +107.0501 0.899974 +137.0971 3.204336 +145.0658 1.917324 +147.0817 11.056505 +156.0583 0.780687 +170.0736 4.015922 +171.0815 5.388251 +172.0893 1.907531 +173.0969 5.992726 +183.0812 1.973388 +184.0894 3.148226 +185.0971 11.631538 +197.0969 1.206129 +198.1049 1.523502 +199.113 4.246333 +224.1208 1.574176 +225.1283 4.490392 +233.1543 1.094472 +237.1282 4.72132 +239.1443 5.786163 +253.16 8.217677 +283.2069 0.994818 +287.2009 1.083159 +307.2067 6.439336 +309.1855 12.092642 +321.2219 1.83218 +323.2015 9.11831 +323.2387 4.112725 +324.2098 10.84861 +325.2174 100 +337.2175 1.079587 +338.2253 1.158495 +339.2329 21.776944 +353.2472 3.611257 +355.2643 98.814194 +377.2481 5.276673 +377.2851 1.160705 +379.2646 18.955179 +391.2639 1.824094 +393.2803 13.615392 +407.2954 1.078239 +409.3106 9.390666 + +# SampleName = Orphenadrine +# InChI = InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 +# InChIKey = QVYRGXJJSLMXQH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999999519554 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1852 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001001001101111011011110111111000000000000000000000000000 +88.0757 0.117149 +178.0776 0.161136 +181.1011 100 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 237 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +55.0542 0.482965 +57.0334 0.943871 +57.07 0.296186 +59.0491 0.415249 +61.0284 5.523246 +67.0542 0.856921 +69.0335 2.885412 +69.0698 2.367818 +71.0491 0.428488 +75.0441 0.259809 +79.0541 0.285752 +81.0699 2.552883 +83.0491 1.836406 +83.0856 0.492801 +85.0648 1.488404 +91.0542 1.349341 +93.0699 4.426114 +95.0491 3.526934 +95.0855 6.258348 +97.0649 5.126076 +99.044 0.790926 +99.0804 0.410364 +101.0234 19.938232 +101.0597 2.311785 +103.0389 0.47106 +105.0699 3.504497 +107.0855 19.551866 +109.0649 4.241588 +109.1012 5.426245 +111.044 0.240321 +111.0805 2.679806 +113.0597 2.390201 +115.0539 0.293402 +115.0755 4.273635 +117.0547 1.788054 +117.0699 0.265774 +119.0492 0.394191 +119.0856 7.659878 +121.0648 17.014991 +121.1012 9.828561 +123.044 0.471448 +123.0804 6.70398 +123.1168 3.858287 +125.0398 0.214995 +125.0598 3.102412 +125.0962 4.266904 +127.0753 1.34607 +129.0701 0.332539 +131.0856 5.991774 +133.0649 4.485214 +133.1012 9.036186 +135.0805 22.440095 +137.0597 1.175709 +137.0961 6.905975 +139.0754 2.215464 +139.1118 1.076693 +143.0857 2.592004 +145.0649 3.583 +145.1012 3.699683 +147.0805 86.67743 +149.0962 23.422433 +151.0754 3.079864 +151.1118 5.072771 +153.091 11.492231 +155.0704 1.258386 +155.0857 1.055365 +157.0863 0.26265 +157.101 1.654697 +159.0805 20.441022 +161.0599 3.800843 +161.0962 23.82224 +163.0754 2.908816 +163.1117 4.879485 +165.091 1.494962 +167.0702 2.026433 +167.0859 0.484247 +167.1068 5.905516 +169.0649 3.969165 +169.086 1.132775 +169.1012 0.890337 +171.0805 35.333423 +173.0962 28.985513 +175.0756 2.602236 +175.1119 3.567467 +177.0911 14.71255 +179.0863 0.679755 +179.1066 1.39961 +181.0647 0.24223 +181.0857 0.252476 +181.1017 0.33127 +183.0804 4.642757 +183.117 1.5647 +185.06 1.600879 +185.0962 28.242968 +187.0754 21.754595 +187.1118 9.843537 +189.091 3.219818 +191.1068 0.884096 +193.0861 2.957113 +193.1011 0.821532 +194.1095 0.266108 +195.0803 2.052338 +195.1017 4.910909 +195.1171 0.844049 +196.0883 1.015382 +197.0962 12.145935 +197.1326 0.858298 +198.1035 0.391601 +199.0756 1.707568 +199.1118 8.410265 +201.091 1.895192 +201.1276 2.948223 +203.1067 2.499586 +204.0935 0.348378 +205.1015 0.232854 +207.0799 0.23786 +207.1166 0.686289 +208.089 0.501841 +209.0963 7.616541 +209.1171 0.705581 +209.1325 2.541764 +210.1039 1.583057 +211.1119 29.173439 +212.1195 3.053289 +213.0913 3.27573 +213.1276 16.241894 +215.1067 4.43038 +215.1432 1.208661 +219.1019 0.404067 +219.1171 2.883428 +221.0962 11.560333 +221.1321 1.988129 +222.1041 5.83038 +223.1119 21.062281 +224.1195 2.486354 +225.0911 2.219334 +225.1275 25.915847 +226.1353 0.380308 +227.107 3.542692 +227.1431 63.654903 +229.1226 1.079718 +233.0963 1.372372 +233.1326 0.973469 +234.1035 0.36451 +235.1119 30.333053 +235.148 1.572317 +236.1197 2.156624 +237.1275 100 +238.1353 0.840581 +239.1068 6.143509 +239.1431 23.746854 +241.1223 10.566514 +241.1588 0.956946 +243.1026 0.442442 +243.117 0.287906 +244.1252 0.474184 +245.0959 0.848317 +245.133 0.445045 +246.1041 0.834616 +247.1115 1.863804 +247.1485 0.274016 +248.1197 2.38801 +249.1276 13.804585 +249.1632 2.06211 +250.1353 0.866908 +251.1073 2.084856 +251.1432 20.227372 +252.151 0.278324 +253.1225 17.276597 +253.1588 32.598808 +255.1381 13.043934 +257.1336 2.301976 +258.1402 0.828908 +259.1118 3.985189 +259.1477 2.082118 +260.1198 2.567144 +261.1274 10.673971 +261.1642 0.83658 +262.1352 4.969335 +263.1068 2.451833 +263.1432 18.650481 +263.1796 1.274351 +264.115 0.295956 +264.1512 0.71398 +265.1226 1.344179 +265.1588 9.080564 +267.1381 10.039939 +267.1745 9.983142 +271.1107 0.400311 +272.1195 2.977161 +273.1275 1.901406 +273.1638 3.775607 +274.1351 0.258211 +275.1431 14.581418 +276.151 8.780477 +277.1231 5.221427 +277.1588 38.114526 +278.1667 5.557502 +279.1387 4.477029 +279.1744 23.366737 +281.1538 3.026407 +281.19 11.355909 +283.1347 0.21401 +286.1355 6.232764 +289.1589 5.254056 +290.1306 1.779785 +291.1744 76.013208 +293.1537 3.542831 +294.1617 1.123427 +295.1335 2.583115 +295.1694 11.805346 +296.1767 1.157664 +297.149 0.471651 +297.1848 2.560093 +301.1589 37.570787 +304.1461 3.040211 +306.1615 1.097282 +307.1694 9.553344 +309.185 41.236839 +311.164 1.428666 +311.1807 0.405998 +315.1738 0.244859 +319.1695 55.447981 +321.1656 0.444793 +325.1799 5.603773 +327.1956 8.630596 +337.18 36.395589 +339.1763 1.24642 +351.1958 5.067721 +353.1741 0.233874 +355.1905 11.139692 +357.187 0.958543 +361.1805 2.529388 +373.2013 0.488182 +379.1905 7.804073 +397.201 10.576117 +435.2178 3.56292 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 169 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +50.015 0.216615 +51.0228 0.344925 +52.0305 0.189523 +53.0022 2.277686 +53.0386 4.690537 +55.0179 2.441944 +55.0543 32.657395 +57.0335 3.317249 +57.0699 5.56666 +59.0492 2.560003 +63.0229 0.226025 +65.0386 5.758694 +66.0464 0.213986 +67.0542 50.45131 +67.9892 0.418861 +69.0335 11.579873 +69.0699 25.613452 +71.0491 2.272482 +71.0856 0.256747 +73.0648 0.680368 +77.0385 3.492587 +78.0463 0.259346 +79.0542 50.756715 +80.062 0.223945 +81.0699 77.962424 +83.0491 21.506353 +83.0855 8.076478 +85.0648 1.70147 +91.0543 59.966923 +92.0621 0.416951 +93.0699 88.235206 +94.0412 0.21586 +94.0778 0.308298 +95.0492 14.50742 +95.0855 96.424408 +97.0648 8.451583 +97.1012 2.782739 +99.0804 0.347512 +103.0542 3.84942 +104.062 0.738489 +105.0448 4.513328 +105.0699 83.696145 +106.0777 1.646064 +107.0855 100 +108.0567 0.211618 +108.0934 0.204886 +109.0648 15.79964 +109.1012 31.408419 +111.0804 5.61466 +115.0542 3.160024 +116.0621 1.797928 +117.0699 11.474935 +118.0777 0.786264 +119.0856 96.322655 +120.0933 1.276294 +121.0648 15.634901 +121.1012 74.547456 +122.0724 0.376275 +123.0804 10.165262 +123.1168 9.906863 +125.0598 0.395958 +125.0961 2.658969 +128.0621 2.904197 +129.0699 7.210416 +130.0778 3.373537 +131.0856 28.075278 +132.0934 0.82609 +133.0649 2.44466 +133.1012 48.541229 +134.0726 0.409286 +134.1087 0.3746 +135.0805 40.976561 +135.1168 19.766087 +137.0961 4.090545 +137.1326 1.370914 +139.0753 0.300165 +139.1118 3.151095 +141.0699 1.609224 +142.0778 6.678661 +143.0856 13.659654 +144.0934 4.915829 +145.1012 28.37912 +146.0727 0.742489 +146.109 1.440599 +147.0805 4.888957 +147.1168 21.685853 +149.0962 54.199498 +151.1117 1.533831 +153.0699 0.812622 +153.1275 0.251003 +154.0775 0.424219 +155.0855 5.173561 +156.0934 6.301147 +157.1012 16.531137 +158.0729 0.275079 +158.1091 5.041276 +159.0805 4.187296 +159.1169 19.227953 +160.0882 1.425559 +160.1246 2.070404 +161.0961 6.638165 +161.1326 8.679659 +163.1117 4.157473 +163.1482 0.788006 +167.0855 1.315247 +168.0933 1.485965 +169.1012 7.660746 +170.109 2.403354 +171.1168 11.157672 +172.0882 0.819705 +172.1248 1.254197 +173.0961 3.373189 +173.1326 18.932586 +174.1037 0.283676 +174.1403 0.961959 +175.1118 3.863233 +175.1481 8.402024 +177.1276 1.076106 +179.0859 0.80724 +181.101 2.316276 +182.1089 3.862599 +183.117 5.493326 +184.1247 2.636271 +185.0963 0.684037 +185.1325 3.59986 +186.1037 0.390819 +186.1407 0.306474 +187.112 1.587483 +187.1481 4.829686 +189.1276 1.425136 +189.1639 6.635556 +191.1429 0.873193 +193.1008 0.338812 +194.1089 0.326301 +195.1171 2.120308 +196.1247 2.085519 +197.1326 6.573273 +198.1403 1.16251 +199.1117 0.390193 +199.1481 6.068034 +200.1196 0.876615 +201.1276 1.620179 +201.1638 1.410909 +203.1429 0.373158 +205.1218 0.222786 +209.1326 1.917957 +210.1402 0.696674 +211.1483 3.861787 +212.1558 0.259238 +213.1272 0.284686 +213.1636 2.555287 +215.1431 3.250707 +215.1789 0.389372 +217.1586 0.413403 +223.148 1.183573 +224.156 0.435238 +225.1638 1.266422 +227.1431 0.391105 +227.1792 0.908631 +229.1588 0.698233 +229.1957 0.219241 +237.1639 0.951749 +238.1715 0.767552 +239.1787 0.750225 +243.1373 0.257146 +243.1751 0.234648 +251.1798 0.322014 +253.1952 0.401176 +261.1491 0.29108 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +271.06 100 + +# SampleName = Normianserin +# InChI = InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2 +# InChIKey = ZBILSSSEXRZGKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1543 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100100110000100000010110011000001100000101110010011000001011000101101101101011010011101000000000000000000000000000 +50.0151 2.365749 +51.0229 2.445655 +53.0386 6.650095 +54.0338 0.33243 +55.0178 0.367468 +56.0495 1.652297 +58.0651 0.189405 +62.015 0.132571 +63.0228 1.20688 +65.0385 30.362186 +66.0464 1.478119 +67.0542 0.194398 +68.0494 0.157134 +71.0603 1.835016 +75.0229 0.156976 +77.0385 14.73493 +78.0337 0.33432 +78.0463 4.118959 +79.0542 10.525955 +80.0494 1.099955 +81.0334 0.9881 +83.0603 0.451322 +84.068 0.117722 +89.0385 9.601034 +90.0464 8.243702 +91.0542 100 +92.0494 3.72769 +92.062 0.46035 +93.0573 7.370695 +93.0698 1.139807 +94.0413 0.504637 +94.065 1.34198 +95.0491 24.832608 +96.0443 0.58038 +102.0464 1.391982 +103.0542 20.976841 +104.0494 2.550443 +104.0621 0.444116 +105.0447 13.826589 +105.0698 9.533698 +106.0651 7.594144 +109.0648 0.182831 +114.0466 0.101777 +115.0542 42.289545 +116.0494 3.854529 +116.062 5.775085 +117.0572 27.51649 +117.0697 2.851393 +118.065 24.823973 +119.0603 0.388453 +119.0729 1.758713 +119.0854 0.12666 +120.0807 3.733281 +126.0463 0.169645 +127.0542 0.616229 +128.0494 1.865025 +128.062 8.349465 +129.0447 0.457239 +129.0573 0.435309 +129.0698 1.217739 +130.0651 21.675714 +131.0603 1.338068 +131.0729 2.028739 +132.0682 1.242257 +132.0807 4.302855 +134.0599 0.346721 +139.0543 0.122702 +140.0496 0.188876 +140.0618 0.100827 +141.0697 1.239344 +142.0651 1.124399 +143.0729 2.72985 +144.0807 2.47123 +145.0648 0.822697 +145.076 0.440078 +146.0601 0.865079 +146.0962 0.173855 +147.0916 1.063041 +151.0542 0.149654 +152.062 3.740411 +153.0697 1.04398 +154.0647 0.169145 +155.0602 1.526486 +156.0807 0.429107 +159.0915 0.350895 +164.062 0.428731 +165.0698 24.438444 +166.0653 0.397765 +166.0776 3.402278 +167.0729 1.891216 +167.0851 0.135251 +168.0811 0.127838 +169.0645 0.677239 +176.062 2.703751 +177.0578 0.143403 +177.0697 2.632898 +178.0776 16.482433 +179.0733 0.659853 +179.0854 2.641231 +180.0806 2.010485 +189.0697 2.192833 +190.0649 0.500007 +190.0775 0.654779 +191.0729 2.380678 +191.0853 1.464541 +192.0806 8.887914 +193.0885 19.237634 +194.0963 0.663689 +202.0774 1.05681 +203.0724 0.457493 +203.086 0.126681 +204.0807 6.71388 +205.0759 0.154262 +205.0883 0.598152 +206.0964 5.17998 +207.1042 1.113668 +208.1123 0.106688 +216.0807 1.41455 +217.0885 6.116534 +218.0848 0.282275 +218.0962 1.879461 +219.0916 0.500553 +219.104 0.103979 +220.1121 0.183076 +230.0962 0.135138 +233.1071 0.161619 + +# SampleName = Nodularin +# InChI = InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 +# InChIKey = IXBQSRWSVIBXNC-YBOPQVMDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01611999994111102 +# MSLevel = MS2 +# IonizedPrecursorMass = 825.4505 +# NumPeaks = 192 +# MolecularFingerPrint = 000000000000000000000000100000000000000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001100011000111111111011111111111111111111000000000000000000000000000 +58.0652 0.13163 +59.0478 0.103848 +60.0557 2.336392 +65.0386 1.278952 +67.0542 0.704243 +68.0495 1.928981 +69.0335 2.495386 +69.0699 0.714397 +70.0651 100 +71.0492 1.068907 +72.0807 2.166034 +73.0634 0.115816 +74.0237 0.181968 +74.0602 0.139262 +77.0385 1.881854 +79.0542 7.808316 +80.0495 0.453548 +81.0335 0.247483 +81.0699 0.717815 +82.0288 0.839819 +82.0652 0.55731 +83.0491 1.656666 +84.0444 13.568223 +85.0284 0.886837 +85.076 0.682425 +86.0599 0.883772 +87.0792 1.061224 +89.0384 0.124338 +91.0542 20.208991 +92.062 0.10088 +93.0699 14.595322 +94.0651 1.54347 +95.0491 10.77389 +95.0603 2.533274 +95.0855 1.09928 +96.0444 1.334176 +96.0681 0.1343 +96.0807 1.06404 +97.076 5.378334 +98.0601 5.824957 +99.0189 1.253737 +100.0756 0.764163 +102.0465 0.960117 +102.055 0.496469 +103.0542 72.057297 +104.0577 0.139759 +105.0699 44.947983 +106.0651 0.109195 +107.0855 43.42614 +108.0808 1.126978 +109.0648 2.837143 +109.076 0.216671 +110.0237 0.131094 +110.0714 0.118149 +110.0963 0.696828 +112.0869 11.669976 +113.0234 1.720504 +113.0709 2.552284 +114.0547 0.856325 +114.1026 2.723708 +115.0542 9.130961 +115.0866 7.703725 +116.062 0.583389 +116.0706 1.604324 +117.0699 17.080171 +118.0653 0.217001 +119.0604 0.737039 +119.0855 2.288043 +120.057 1.633096 +120.0808 2.538861 +120.0934 0.182645 +121.0648 0.225289 +121.1012 0.745919 +122.0601 0.230343 +122.0965 0.597822 +123.0553 0.505702 +123.0802 0.144417 +123.0917 0.12421 +124.0392 0.450139 +124.0757 2.989472 +124.112 0.575261 +125.0709 3.444585 +126.055 1.074053 +126.0662 0.133589 +126.0914 1.441107 +127.0866 2.618383 +127.1232 0.196674 +128.0343 0.229791 +128.062 0.553449 +129.0698 0.941974 +130.0499 3.151281 +130.0652 0.16889 +130.0778 0.237755 +130.0975 1.648553 +131.0855 1.490628 +132.0807 0.211552 +133.0647 0.145376 +133.1011 1.298739 +135.0804 46.604968 +135.0912 3.261881 +135.1167 14.171961 +136.0756 1.92818 +136.0995 0.497246 +137.0711 0.124838 +137.1074 1.150229 +138.0661 0.538005 +138.0913 1.009365 +139.0978 1.045921 +139.1228 0.249579 +140.0703 0.436729 +140.0817 2.920542 +141.0657 6.080253 +142.0863 0.126412 +142.0976 0.140735 +143.0855 1.066783 +145.1014 1.558304 +146.0965 0.160587 +146.1091 0.208617 +147.0807 0.213559 +147.0921 0.188165 +147.1172 0.212626 +148.112 0.125476 +150.0918 0.186686 +150.1027 0.131787 +151.0867 0.597348 +152.0706 2.812149 +152.1182 0.486311 +153.0658 0.496776 +153.1021 4.954973 +154.0862 0.779337 +155.0855 0.232655 +155.118 0.48113 +156.1244 0.162912 +157.1083 2.087482 +158.0925 0.653754 +159.1169 0.201172 +161.0959 0.178211 +162.0921 0.142879 +162.1027 0.534289 +163.0865 4.34867 +163.1117 3.482466 +164.0703 1.061029 +164.1184 0.603885 +165.1021 2.334402 +166.0864 0.641686 +167.0858 0.183732 +170.0811 0.52571 +170.0969 0.161743 +171.0763 0.91148 +171.1125 0.156245 +172.1121 0.775889 +173.0961 0.275022 +174.1353 0.813606 +176.1068 0.187212 +176.1428 0.132956 +178.0973 0.900622 +180.0933 0.185816 +180.1131 1.034674 +181.097 15.33964 +182.0812 2.866477 +182.1036 1.888906 +182.1288 0.443875 +183.0876 1.251631 +183.1123 1.176748 +186.0916 0.158443 +188.1066 0.207864 +192.1133 0.615512 +195.1241 0.157332 +197.1074 0.151305 +198.1237 0.484741 +199.1073 1.265736 +200.1141 1.748352 +201.0979 1.566424 +204.1383 0.231425 +206.0925 0.587359 +207.0769 0.202647 +208.1081 0.635228 +209.092 7.887445 +210.0762 0.916981 +210.1243 0.110568 +213.1355 0.11795 +218.1545 0.133427 +223.1193 0.478667 +224.1027 0.43827 +225.0872 0.512649 +225.135 0.187533 +226.1183 1.17799 +227.1025 5.947982 +228.0868 0.276039 +249.1231 0.215563 +253.0819 0.784921 +267.1344 0.434625 + +# SampleName = Prednisone +# InChI = InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = XOFYZVNMUHMLCC-ZPOLXVRWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04793200002950471 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.1707 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +57.0345 13.88953 +59.0138 0.610278 +69.0346 1.166701 +79.0554 2.637861 +80.0268 1.578757 +81.0347 1.396488 +83.0504 1.588939 +91.0553 0.95445 +93.0346 1.184124 +93.0711 0.79843 +95.0502 16.143167 +97.066 10.520331 +105.071 0.853981 +106.0425 1.566425 +107.0503 23.678524 +108.0216 9.750187 +109.0295 1.851764 +109.0659 6.697554 +119.05 5.266784 +120.0582 4.273188 +121.0296 3.212839 +121.0659 41.722332 +122.0374 34.639196 +123.0452 100 +123.0816 15.463761 +124.0166 0.816985 +125.0607 6.644944 +130.0424 10.465119 +131.0503 0.958183 +133.0659 16.380083 +134.0372 1.570498 +135.0452 24.080058 +135.0816 14.706401 +136.0531 9.466658 +137.0608 17.896726 +143.0499 4.598126 +144.0579 1.060462 +145.0659 14.271944 +147.045 2.560021 +147.0814 0.99337 +148.0532 1.355645 +149.0606 68.608037 +151.0764 10.299029 +154.027 0.798656 +157.0656 1.592447 +159.0448 1.467088 +159.0815 1.19623 +161.0607 0.886226 +162.0686 4.577987 +163.0763 0.924807 +185.061 0.824452 +187.0764 2.853054 + +# SampleName = Orphenadrine +# InChI = InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 +# InChIKey = QVYRGXJJSLMXQH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999999519554 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1852 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001001001101111011011110111111000000000000000000000000000 +53.0386 0.226792 +77.0385 0.147976 +79.0542 0.146052 +95.0492 0.189934 +103.0542 2.985545 +105.0448 0.135586 +115.0542 2.250372 +116.062 0.206381 +141.0699 13.105248 +152.062 1.674146 +153.0699 6.933195 +164.0618 0.209862 +165.0699 62.962552 +166.0777 100 +178.0777 3.7598 +179.0855 12.630233 +180.0934 1.501652 +181.1011 10.201486 +183.08 0.344035 +193.076 0.434997 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04658400007429009 +# MSLevel = MS2 +# IonizedPrecursorMass = 910.492 +# NumPeaks = 211 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +65.0386 4.946861 +67.0417 0.184602 +67.0542 2.96442 +68.0494 0.838434 +69.0335 5.13031 +69.0698 2.003125 +70.0651 1.159089 +71.0603 0.188191 +74.0236 2.775239 +77.0384 2.340897 +78.0464 0.210094 +79.0542 26.431298 +80.0494 4.290072 +81.0334 0.563803 +81.0573 0.158594 +81.0699 2.134501 +82.0287 3.045989 +82.0651 16.758989 +83.0491 0.1785 +84.0443 20.66086 +84.0807 2.436585 +85.0284 1.71585 +85.0648 0.160097 +86.06 1.930017 +86.0964 27.413181 +88.0393 0.421542 +89.0709 0.526842 +91.0542 70.731624 +92.0495 0.169085 +92.0619 1.084139 +93.0698 26.615931 +94.065 4.5368 +94.0775 0.394742 +95.0491 19.501944 +95.0855 2.336517 +96.0444 0.689541 +96.0681 0.449766 +96.0807 2.223369 +97.0759 0.455237 +98.0601 0.311905 +99.0916 11.568325 +100.0393 0.613777 +100.0757 0.203151 +102.0465 1.236269 +102.0549 1.750156 +103.0542 98.077999 +104.0576 3.532265 +104.0618 0.189542 +105.0447 3.143587 +105.0698 59.701759 +106.0526 0.219432 +106.065 0.591241 +106.0732 2.220038 +106.0772 0.226125 +107.0855 100 +108.068 1.779377 +108.0807 1.566324 +109.0647 11.501292 +110.06 6.634525 +110.0963 1.171727 +111.0551 0.126988 +111.0635 0.105283 +111.0915 0.220287 +112.0391 0.788795 +112.0757 0.576758 +112.1121 0.904857 +113.0233 5.897725 +113.0709 0.501424 +114.0548 0.159249 +115.0542 12.545836 +116.062 1.269818 +117.0698 16.198493 +118.065 0.670438 +118.0732 0.918046 +118.0772 0.235688 +119.0603 2.947699 +119.0855 6.266002 +120.0569 2.446728 +120.0807 1.996833 +120.0893 0.247968 +120.0932 1.876794 +121.0648 0.823326 +121.0759 8.069815 +121.1011 1.166166 +122.0599 1.368704 +122.0727 0.106625 +122.0796 0.291156 +122.0837 1.201808 +122.0964 1.749758 +123.0803 0.469515 +123.0916 2.472495 +124.0756 1.796487 +124.1119 1.572219 +125.071 0.599644 +125.1073 0.167938 +126.0547 0.141558 +127.0865 65.850666 +128.0342 0.369984 +128.062 4.220093 +128.0704 1.960799 +128.0898 1.751699 +129.0697 4.482782 +130.0498 1.798973 +130.065 1.895835 +130.0731 0.264607 +130.0775 1.944254 +131.0855 7.790472 +132.0808 0.897403 +132.0887 0.146162 +133.0647 0.214593 +133.101 2.969363 +134.0963 0.730448 +135.0803 18.253641 +135.1167 14.397654 +136.0756 0.700944 +136.0838 0.717333 +136.1119 0.186841 +136.1201 0.696066 +137.0707 0.244387 +137.0958 0.234386 +138.0548 4.209032 +139.0865 1.407181 +140.0705 0.561342 +141.0698 1.329935 +141.1019 0.465386 +142.0777 0.632763 +143.0729 0.150562 +143.0855 1.840936 +144.0808 0.431203 +144.0934 0.6841 +145.0647 0.66612 +145.0888 0.428122 +145.1011 3.230444 +146.0964 2.571746 +146.1037 0.159102 +146.1089 0.535358 +147.0803 0.222554 +147.0913 0.11589 +147.1045 0.24461 +148.0757 0.179741 +148.112 0.471208 +149.0709 7.290269 +150.0548 0.210379 +150.0914 0.158544 +151.0865 0.845407 +152.062 0.113975 +152.0707 0.19291 +152.1069 0.231752 +153.0698 0.655483 +153.102 0.172695 +153.1386 0.119458 +154.0775 0.193705 +155.0609 0.138453 +156.0653 1.341115 +157.1012 0.242249 +157.1336 0.168876 +158.0729 0.170109 +158.0963 0.59408 +159.0804 0.772762 +159.1168 0.775085 +160.112 0.560597 +160.1199 0.105324 +161.096 0.655469 +161.1325 0.136445 +162.0914 0.154868 +162.1276 0.716001 +163.1116 2.73375 +164.1147 0.145998 +165.0701 2.102129 +165.1026 0.166152 +166.078 1.042365 +167.0812 18.321419 +168.0654 1.517735 +168.0848 0.79676 +169.1011 0.221451 +172.0881 0.22481 +172.1123 0.260323 +173.0919 0.747937 +173.0965 0.530353 +174.0915 0.152711 +174.1275 0.161009 +175.0988 0.183736 +176.1066 0.245382 +178.0775 0.523655 +178.0855 0.16278 +179.0855 2.001241 +180.0934 1.307074 +181.1013 1.069122 +181.1331 0.610614 +184.112 0.202944 +186.0909 0.11935 +188.107 0.400473 +188.1433 0.406778 +190.1226 0.146583 +191.0855 0.110631 +192.0933 0.528529 +193.1012 0.974868 +194.1086 0.447534 +194.1649 0.448032 +195.0761 3.314991 +195.117 0.492315 +196.0604 0.611733 +200.143 0.138118 +202.0774 0.119774 +207.1167 0.529935 +211.0713 0.159096 +213.087 2.220984 +217.101 0.260229 +218.1538 0.158303 +222.16 0.127639 +226.1583 0.156811 + +# SampleName = Risperidone +# InChI = InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = NZCJCBZLNHDNCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.107 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000000100100010010100000001000001000001000101001011010111111000000000000000000000000000 +51.0228 0.113759 +60.0444 0.314994 +65.0385 0.144546 +68.0495 0.193906 +70.0651 1.391815 +84.0444 19.874174 +91.0542 100 +94.0652 0.138449 +107.0492 0.149711 +111.044 0.16307 +115.0754 0.151311 +117.0699 0.53299 +141.091 0.159552 +146.0964 0.170597 +148.1121 2.687906 +158.0966 0.157667 +159.1046 0.22634 +176.107 61.6353 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012740000045141642 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1503 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +75.0241 100 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +353.2488 0.2521 +355.2642 3.822317 +409.311 1.418443 +423.3267 1.085981 +425.3428 32.459107 +469.3323 100 + +# SampleName = Lidocaine-N-Oxide +# InChI = InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = YDVXPJXUHRROBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010000001100000110010110110100101010000011101011010010101000001101001101101000111001011111111111000000000000000000000000000 +50.0151 1.086698 +51.023 2.889292 +53.0386 6.179019 +54.0339 0.255527 +55.0179 0.274242 +56.0495 6.377227 +58.0651 78.033307 +60.0444 34.820574 +65.0386 6.782474 +66.0464 0.223457 +67.0542 0.971988 +68.0495 0.238214 +72.0808 1.666576 +74.06 12.456623 +77.0385 10.228322 +78.0464 1.394039 +79.0542 22.910852 +80.0494 2.943536 +81.0336 0.865176 +81.0573 0.209279 +84.0808 0.387558 +86.0964 100 +88.0757 4.369949 +89.0385 0.185852 +90.0464 0.305781 +91.0542 26.112246 +92.0495 4.126039 +92.0621 1.186547 +93.0572 1.999106 +93.0699 11.0814 +94.0652 1.730827 +95.0491 22.449635 +102.0465 0.899531 +103.0542 19.500492 +104.0494 2.397551 +104.0619 0.239408 +105.0447 12.390743 +105.0573 2.169202 +105.0699 14.621052 +106.0651 22.059574 +107.0729 28.646291 +109.0648 0.310616 +110.0601 3.037257 +115.0542 1.475332 +117.0574 1.521741 +117.0699 0.339709 +118.0651 7.970356 +119.0491 1.924584 +119.0605 0.344383 +119.073 3.329395 +119.0858 0.299951 +120.0808 79.87407 +121.0649 0.187973 +121.0887 0.741865 +122.0963 1.894422 +130.0652 2.024707 +131.073 2.064877 +132.0809 0.181173 +133.0521 5.742217 +134.0601 0.834936 +134.0965 1.977799 +144.0808 0.885549 +146.0601 0.376638 +146.0963 0.185586 +148.0756 1.326068 + +# SampleName = Nordeprenyl +# InChI = InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3 +# InChIKey = UUFAJPMQSFXDFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.1277 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000100000000000000000100010000001100110000010000001000000001000001000101101011010111101000000000000000000000000000 +51.0228 0.145292 +56.0495 4.596631 +65.0385 0.138631 +77.0384 0.130358 +82.065 0.19791 +89.0381 0.199272 +91.0542 100 +104.0619 0.120303 +119.0855 87.594416 +174.1277 16.362456 + +# SampleName = Nornicotine +# InChI = InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 +# InChIKey = MYKUKUCHPMASKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1073 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010110000001100001010100010000001100000101110000011000000011000101001101101011010011101000000000000000000000000000 +50.0151 10.815625 +51.023 32.575131 +52.0307 1.861345 +53.0386 37.678709 +54.0339 1.045522 +63.0229 11.497441 +64.0308 4.023169 +65.0386 34.581815 +66.0464 5.081171 +67.0416 3.825097 +68.0494 2.920212 +70.0651 32.982001 +75.0229 1.570401 +77.0385 18.386485 +78.0338 19.410143 +79.0416 6.08909 +79.0542 1.566239 +80.0494 51.556545 +81.0335 0.533135 +89.0386 100 +90.0464 37.525471 +91.0542 21.207818 +92.0495 7.547493 +93.0573 6.191524 +95.0491 27.090443 +96.0444 17.156859 +102.0464 2.799873 +103.0542 10.820394 +104.0494 1.339239 +105.0447 13.501836 +106.0652 1.932619 +110.0599 1.097497 +115.0541 0.972506 +116.0495 4.122687 +117.0573 38.726006 +118.0651 8.784546 +128.0493 1.044433 +130.0652 14.553184 +146.0601 0.297921 + +# SampleName = Nordeprenyl +# InChI = InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3 +# InChIKey = UUFAJPMQSFXDFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.1277 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000100000000000000000100010000001100110000010000001000000001000001000101101011010111101000000000000000000000000000 +51.0229 0.128616 +56.0495 5.668678 +65.0384 0.142066 +82.065 0.286061 +91.0542 100 +119.0855 99.863749 +174.1277 22.163459 + +# SampleName = Nornicotine +# InChI = InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 +# InChIKey = MYKUKUCHPMASKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1073 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010110000001100001010100010000001100000101110000011000000011000101001101101011010011101000000000000000000000000000 +50.0151 3.952403 +51.0229 13.299122 +52.0307 0.916855 +53.0386 34.294586 +54.0338 0.952788 +63.0229 3.611055 +64.0307 1.298774 +65.0386 35.953042 +66.0464 7.163996 +67.0416 3.913038 +68.0494 3.236754 +70.0651 54.350529 +75.0229 0.248257 +77.0385 14.939248 +78.0338 13.651246 +79.0416 4.537902 +79.0542 3.548054 +80.0494 100 +81.0335 1.137583 +89.0386 63.301462 +90.0464 61.33247 +91.0416 1.201226 +91.0542 20.96027 +92.0494 11.565667 +93.0573 9.831279 +94.0652 1.170265 +95.0491 26.622567 +96.0444 17.469181 +102.0464 3.154013 +103.0542 22.535082 +104.0495 1.557747 +105.0447 13.797469 +106.0651 6.902436 +110.0601 1.805948 +115.0542 4.075996 +116.0495 4.798643 +117.0573 87.591733 +118.0651 23.370553 +120.0809 0.384677 +128.0495 2.491395 +130.0651 40.230176 +131.0728 1.092031 +146.06 0.509129 + +# SampleName = Mianserin +# InChI = InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 +# InChIKey = UEQUQVLFIPOEMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999992359662 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.1699 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +56.0495 1.801437 +58.0651 100 +70.0651 25.387333 +72.0807 1.56006 +82.0651 0.293173 +85.076 3.859044 +91.0542 5.785213 +97.0761 0.287917 +98.0838 0.325813 +103.0541 0.295933 +105.0698 1.809678 +106.0651 2.879584 +107.0727 0.128298 +115.0541 0.798186 +117.0571 0.660823 +117.0698 3.291794 +118.065 14.833691 +119.0729 0.299555 +119.0854 0.472627 +120.0807 7.921945 +129.0698 1.446588 +130.0651 2.002573 +131.073 0.71406 +131.0854 0.573966 +132.0807 3.464404 +134.0962 0.481737 +141.07 0.103351 +144.0807 3.37305 +145.0886 0.391829 +146.0964 10.456239 +147.1042 0.470532 +148.112 2.880688 +156.0809 0.292965 +157.0886 0.416179 +158.0964 5.315461 +159.1042 1.280852 +160.112 1.298893 +161.1072 8.099127 +172.112 3.369142 +173.1073 0.407516 +174.115 3.735102 +178.0772 0.373947 +179.0855 1.85477 +181.1011 0.305982 +191.0856 0.311962 +192.0807 0.291445 +193.0885 1.959797 +194.0964 2.020744 +204.081 0.441642 +205.0884 1.013216 +206.0963 1.707409 +207.1043 1.361229 +208.112 95.41437 +218.0958 0.518467 +219.1043 1.03479 +220.112 3.337413 +222.1277 16.943964 +232.1119 0.788319 +233.1193 0.111475 +234.1277 8.056502 +235.1227 0.27117 +236.1434 0.808821 +237.1385 0.66452 +248.1308 1.770166 +248.1431 0.119973 +249.1382 0.188361 +250.1464 11.554503 +261.1383 0.122922 +263.1542 33.679246 +264.1621 0.109339 +265.1698 84.45732 + +# SampleName = Guanylurea +# InChI = InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7) +# InChIKey = SQSPRWMERUQXNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03681199999050477 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0614 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000000011010001000000000000100000000100010000001010010001000010000000100100000100100001110010010000000000000000000000000000 +60.0556 100 +61.0396 0.567057 +69.0083 0.552803 +86.0349 22.496779 +103.0614 20.874977 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +50.0152 2.008289 +51.023 6.588745 +52.0309 0.730209 +53.0386 45.5722 +53.9975 0.137041 +54.0339 2.549459 +55.0179 0.586447 +55.0417 1.287697 +56.0494 0.129558 +58.0288 0.411687 +65.0386 2.869767 +66.0464 0.135556 +67.0417 0.395706 +68.0495 1.816331 +69.0336 0.492513 +70.0651 7.177727 +77.0386 0.505806 +78.0339 3.801507 +79.0417 2.037642 +80.0495 100 +83.0365 0.112953 +89.0386 2.272883 +90.0464 1.290547 +91.0543 2.343956 +92.0496 0.533723 +93.0573 0.937704 +95.0491 0.540209 +96.0444 9.328355 +98.0601 1.308119 +104.0494 0.200532 +105.0447 0.448223 +106.0652 0.190885 +117.0574 2.285358 +118.0652 1.164151 + +# SampleName = Orphenadrine +# InChI = InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 +# InChIKey = QVYRGXJJSLMXQH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999999519554 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1852 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001001001101111011011110111111000000000000000000000000000 +53.0386 0.545333 +77.0385 0.524293 +79.0542 0.344679 +91.0543 0.249154 +95.0491 0.962833 +102.0464 0.145044 +103.0542 4.013827 +105.0447 0.550567 +115.0542 4.286133 +116.0621 0.342286 +128.062 0.285393 +129.0699 0.312273 +139.0538 0.200478 +141.0699 17.405902 +142.078 0.114087 +152.062 2.959776 +153.0698 4.085523 +164.0617 0.525261 +165.0699 100 +166.0777 60.645214 +177.0697 0.131851 +178.0777 8.572759 +179.0855 8.111899 +180.0934 0.807389 +181.1011 1.198474 +183.0805 0.18255 +193.0758 0.126002 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +122.0612 0.712255 +125.0356 5.026842 +150.0559 1.744163 +162.056 0.820633 +180.0665 2.048595 +193.0618 8.824225 +223.0723 100 +266.0894 22.555594 + +# SampleName = Methsuximide +# InChI = InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3 +# InChIKey = AJXPJJZHWIXJCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1019 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000010100010011001000000000001011100111000110000100001000110000011000111000111011111111000000000000000000000000000 +58.0287 1.219088 +69.0334 2.795291 +79.0542 3.485086 +91.0542 0.591065 +119.0855 20.816889 +121.0647 0.396437 +126.0549 5.614597 +134.0964 0.506778 +145.0649 3.201722 +147.0805 0.631307 +158.0966 0.193817 +162.0912 0.241325 +163.0755 0.19282 +176.107 2.326878 +186.0914 0.356662 +204.102 100 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0013520000265998533 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9561 +# NumPeaks = 187 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0151 1.697805 +51.0103 0.216983 +51.0229 0.972807 +52.0182 6.337585 +53.0022 1.835815 +54.0338 3.133623 +55.0178 1.223748 +55.029 0.189379 +56.0495 1.533849 +58.9824 0.36451 +59.9902 0.310581 +60.9839 0.825251 +61.0072 0.79822 +61.9792 5.469712 +62.0151 4.318691 +62.9632 2.405991 +63.0229 6.534019 +63.9851 13.464309 +64.0182 6.564952 +65.0259 2.514608 +66.0338 12.977264 +67.0291 0.333969 +67.0416 5.102163 +68.0131 5.074304 +68.0494 0.270627 +68.9793 9.605634 +69.0447 0.716948 +69.9745 1.788403 +69.9872 0.866867 +70.995 1.042807 +71.9902 3.460811 +72.9839 25.272292 +73.9791 0.891216 +74.0151 0.214105 +74.9995 2.428908 +75.0102 0.742483 +76.0181 17.244335 +77.0021 4.660161 +77.0258 0.264498 +78.0338 21.924388 +78.9403 8.799505 +79.0178 1.644402 +79.029 1.198983 +79.0417 2.921185 +79.9799 1.266747 +80.013 7.018951 +80.0494 0.864156 +80.9793 0.738452 +81.0335 1.97257 +81.9871 1.043866 +82.0288 2.597121 +82.0525 1.17663 +83.9903 0.673963 +84.9742 0.872251 +84.9839 5.612792 +85.9792 13.413749 +86.9632 1.681719 +86.9996 12.32811 +87.9948 8.557173 +88.0182 4.185844 +89.026 68.534561 +90.0105 3.441939 +90.0339 17.817865 +91.018 1.297023 +91.0291 2.381643 +91.9483 0.350266 +92.0131 4.609263 +92.0369 1.773096 +93.0447 21.665303 +94.0288 7.532704 +94.0525 4.763728 +95.0129 0.246092 +95.0366 0.246989 +95.9902 12.965692 +96.0445 1.804127 +96.984 68.306316 +96.9981 6.108889 +97.9792 100 +98.9871 0.203789 +98.9996 2.395984 +99.9948 22.815736 +101.0027 11.330832 +102.0105 20.453426 +102.9403 10.636158 +103.0291 1.837374 +104.956 39.990155 +105.0447 8.425827 +106.0288 3.896929 +106.0525 7.12772 +106.9824 62.200653 +107.9902 4.670428 +108.0443 1.411999 +108.9981 1.948374 +109.0159 0.33594 +109.0396 1.612557 +109.9788 0.267052 +110.0474 1.100898 +110.9632 2.061834 +111.0315 0.346265 +111.0554 1.831005 +111.9948 35.019167 +112.9788 4.347089 +112.9901 4.700528 +113.0026 3.143856 +113.9741 20.535796 +114.0105 25.042822 +114.9945 3.972195 +115.0291 1.004304 +115.9898 3.202246 +116.0369 3.573752 +117.0447 90.873258 +118.0051 0.384935 +118.0287 1.979753 +118.0525 1.472095 +119.024 0.371168 +119.9669 0.388485 +120.0081 1.852186 +121.0397 3.321531 +122.0473 1.366597 +122.9665 0.389535 +123.0011 3.149979 +123.9949 60.50378 +124.009 7.338995 +124.0393 7.396013 +125.0027 42.302729 +125.9979 0.908077 +126.0105 1.129399 +126.9819 1.853898 +127.0057 7.048394 +127.9898 8.593691 +129.0214 38.535931 +130.0054 34.800086 +130.959 0.257786 +131.0007 0.184098 +131.9669 12.180485 +131.9847 13.592945 +132.9509 2.137439 +133.0396 0.919423 +134.0475 1.365141 +139.0058 4.700351 +139.9898 45.59949 +140.9738 0.282355 +140.9975 2.298292 +141.012 0.275201 +141.0214 1.516487 +141.9513 33.533265 +142.0055 51.244632 +142.959 1.745517 +143.9666 0.805511 +143.9847 0.225048 +144.9923 0.733652 +145.0163 3.819569 +145.0512 0.296196 +146.0003 0.195052 +151.0058 5.756288 +152.0008 3.817191 +152.0136 9.347063 +152.9975 0.412794 +153.0217 0.262453 +155.0006 16.63417 +155.9846 71.747784 +157.0163 9.291331 +158.0003 4.215046 +158.9777 0.234849 +159.9617 1.072838 +160.0159 3.920213 +167.0006 0.219601 +168.0085 0.271009 +168.9924 0.293936 +169.9461 3.227481 +170.9779 0.233231 +171.9615 0.391741 +173.0113 43.810121 +173.9953 19.593795 +179.0121 0.302506 +181.0063 0.835463 +184.0035 2.434453 +184.9874 0.28132 +185.0015 0.186118 +187.9567 1.424546 +188.9647 0.285498 +203.9519 0.855517 +204.9834 0.220959 +214.9673 0.223857 +215.9758 0.686834 +220.9781 0.366814 +247.9648 0.374051 + +# SampleName = Nordeprenyl +# InChI = InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3 +# InChIKey = UUFAJPMQSFXDFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.1277 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000100000000000000000100010000001100110000010000001000000001000001000101101011010111101000000000000000000000000000 +56.0495 1.019127 +65.0385 0.920431 +79.0542 0.109326 +91.0542 100 +119.0854 0.317917 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.1267 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +119.0731 0.723462 +120.0809 0.313706 +121.0887 0.175293 +134.0966 43.928208 +135.1043 6.326055 +167.0939 0.236846 +240.1388 0.475379 +241.1466 0.860851 +286.1271 0.250049 +357.1273 100 + +# SampleName = Nordeprenyl +# InChI = InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3 +# InChIKey = UUFAJPMQSFXDFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.1277 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000100000000000000000100010000001100110000010000001000000001000001000101101011010111101000000000000000000000000000 +56.0495 1.57961 +65.0385 0.332817 +91.0542 100 +119.0855 2.025705 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0013520000265998533 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9561 +# NumPeaks = 204 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.015 0.358455 +51.0102 0.148398 +51.0228 0.342531 +52.0181 2.335271 +53.0022 0.771134 +54.0338 1.801229 +55.0178 0.533334 +56.0494 0.847596 +58.9823 0.173937 +58.995 0.297743 +59.9664 0.160771 +59.9902 0.294944 +60.9839 0.204232 +61.9791 1.506196 +62.0151 0.808548 +62.9632 1.198936 +63.0229 0.718564 +63.9851 8.718123 +64.0181 3.768358 +65.0021 0.1413 +65.026 0.740066 +66.0338 5.238285 +67.0178 0.290309 +67.0289 0.195657 +67.0416 2.502316 +68.013 1.654995 +68.0494 0.174908 +68.9793 4.19159 +69.0446 0.694833 +69.9745 0.696063 +69.987 0.319605 +70.0525 0.675843 +70.9949 1.304011 +71.9902 2.238986 +72.9839 11.27203 +74.9995 0.824088 +76.0181 5.272427 +77.0021 0.779955 +78.0338 10.949383 +78.9403 8.296509 +79.0177 0.614994 +79.029 0.637649 +79.0417 1.348625 +79.98 1.321375 +80.013 5.422714 +80.0494 0.647849 +80.9792 0.205854 +81.0336 0.201643 +81.9871 0.221115 +82.0288 1.236512 +82.0526 0.868997 +83.9902 0.328354 +84.9742 0.65274 +84.9839 1.724302 +85.9792 3.284856 +86.0059 0.914921 +86.9632 2.494267 +86.9996 9.312363 +87.9948 4.797564 +88.0182 1.14671 +89.026 20.354545 +90.0106 1.592782 +90.0339 3.462522 +91.0178 0.74655 +91.0291 0.355563 +91.9483 0.249218 +92.0131 2.376358 +92.0369 0.561983 +93.0447 17.379328 +94.0288 4.325282 +94.0525 5.255277 +94.9949 0.227526 +95.0127 0.16611 +95.9902 14.721714 +96.0444 2.476607 +96.9744 1.328437 +96.984 25.94754 +96.9981 3.778212 +97.9792 71.478783 +98.9996 1.286857 +99.9948 8.320127 +101.0027 9.458302 +102.0105 11.735042 +102.9403 9.198119 +103.029 0.606759 +104.956 44.360292 +105.0447 9.114655 +106.0288 4.387389 +106.0525 8.156657 +106.9824 28.209799 +107.9902 5.360935 +108.0444 0.346972 +108.998 2.269685 +109.0157 0.210752 +109.0396 1.883051 +110.0475 1.246972 +110.9631 0.175405 +111.0553 1.621007 +111.9948 26.462207 +112.9789 2.013292 +112.99 1.723388 +113.0028 1.622989 +113.9741 13.620171 +114.0105 31.390773 +114.9945 4.397396 +115.0055 0.338417 +115.0289 0.639513 +115.9898 5.841072 +116.0369 2.167345 +117.0447 39.603164 +118.0055 0.239583 +118.0284 0.538706 +118.0397 0.150093 +118.0526 1.144275 +119.0241 0.137797 +119.9669 0.649378 +120.0081 0.296825 +121.0396 7.666938 +122.0475 5.30485 +122.9665 1.105284 +123.0011 8.419725 +123.9949 50.5678 +124.009 11.375183 +124.0393 10.949415 +125.0027 34.714313 +125.9979 0.682388 +126.0105 2.36079 +126.9819 2.379885 +127.0057 2.747809 +127.9897 5.448439 +128.0133 0.344508 +128.9976 4.228292 +129.0214 49.58015 +130.0054 39.20814 +130.9589 0.340852 +130.9721 0.161119 +131.9669 32.010326 +131.9846 9.418546 +132.9509 5.463045 +133.0395 0.741514 +133.0635 0.583877 +134.0477 1.139846 +139.0057 6.92923 +139.9897 100 +140.9736 0.342438 +140.9974 4.340822 +141.0117 0.975867 +141.0214 3.525284 +141.9513 84.675103 +142.0054 72.673747 +142.9589 1.14885 +143.9668 1.045538 +143.9846 0.857372 +144.9511 0.268435 +144.9924 0.920571 +145.0162 2.542581 +145.0507 0.347926 +146 0.619928 +150.996 0.542855 +151.0058 9.276438 +152.0007 5.998648 +152.0136 14.819079 +152.9974 1.067469 +153.0216 1.471682 +153.9688 0.177448 +153.9928 0.240558 +155.0006 16.397292 +155.9846 93.60325 +157.0163 38.031608 +158.0003 18.184733 +158.978 1.057123 +159.9618 4.934791 +160.0159 5.14166 +160.9454 0.202384 +167.0006 0.314889 +168.0084 0.226284 +168.9924 0.761762 +169.0169 0.222834 +169.9462 18.838836 +170.9774 0.204786 +171.9621 0.231878 +171.9796 0.334587 +173.0112 56.551069 +173.9952 25.681649 +177.9722 0.89132 +179.0113 1.088385 +181.0069 0.230661 +184.0033 4.11533 +184.9872 0.794929 +185.0014 1.981715 +186.9728 0.298374 +187.9567 11.658741 +188.9646 1.206435 +192.9831 0.303151 +203.9517 10.662929 +204.9833 8.29619 +206.9748 0.195791 +207.9831 0.170135 +214.9676 5.889561 +215.9754 3.061917 +220.9782 12.098423 +230.9635 1.087778 +232.9781 0.301416 +247.9652 3.241795 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.1267 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +65.0387 0.313061 +66.0466 0.267194 +77.0387 0.286939 +78.0339 0.183641 +79.0544 4.38886 +80.0496 0.286121 +81.0336 0.234215 +91.0418 0.195701 +91.0544 1.717416 +92.0496 0.55584 +93.0574 1.397724 +93.07 0.204014 +95.0493 1.509843 +96.0446 1.621517 +104.0497 1.204581 +105.045 0.433105 +105.0574 0.194667 +106.0653 7.365985 +107.0731 1.361866 +108.081 0.496942 +109.0523 0.476987 +110.0602 0.357482 +117.0574 0.230443 +118.0653 5.821648 +119.0732 92.550999 +120.0809 6.903102 +121.0887 1.880126 +122.0603 0.594404 +123.068 0.295624 +124.0759 2.22726 +132.0813 0.227415 +134.0967 100 +135.1044 4.61822 +139.063 0.50484 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1122 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +114.9735 3.50537 +117.0345 0.403524 +119.0504 1.619104 +150.0145 26.49375 +151.0221 0.814283 +178.0096 6.335316 +193.0204 1.571671 +284.1115 13.068999 +312.1066 71.500446 +327.1171 1.90181 +355.1124 100 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1122 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +56.9805 1.520057 +71.9676 14.483039 +106.0424 2.790272 +114.9733 1.56807 +116.0269 2.164655 +117.0347 89.185722 +118.0426 7.807166 +119.0503 36.141232 +121.0296 3.399421 +145.0295 3.290092 +147.999 2.024096 +149.0067 70.601409 +150.0145 100 +151.0225 1.772817 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +107.0376 13.819023 +122.0611 100 +125.0355 12.97624 +134.0611 14.060886 +147.0325 4.39265 +150.0558 12.026715 +161.0481 4.042964 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +122.0612 10.811162 +124.0404 0.39641 +125.0356 18.423863 +134.061 0.356534 +150.0559 15.129602 +162.056 6.989723 +180.0667 6.900992 +193.0617 26.527863 +223.0723 100 +266.0895 4.623578 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009331999876849295 +# MSLevel = MS2 +# IonizedPrecursorMass = 1000.5037 +# NumPeaks = 161 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +70.0298 3.514648 +71.0251 4.407929 +71.0501 0.66761 +72.0091 3.031616 +72.0455 18.377301 +73.0295 8.568103 +73.0408 3.634692 +74.0248 19.664283 +80.0506 9.532764 +81.022 2.38803 +81.0458 3.19209 +82.0173 4.184735 +82.0299 19.596011 +82.0662 18.34613 +83.0251 6.318322 +83.0502 0.717458 +83.0614 0.497198 +84.0455 30.06001 +84.0819 4.471217 +85.0295 0.742287 +85.0407 7.063574 +86.0248 0.61953 +86.0611 0.999144 +87.0564 29.237714 +88.0404 3.502092 +91.0553 1.382371 +92.0506 1.926514 +93.0345 10.778322 +93.046 0.682644 +94.0298 5.37259 +94.0663 4.114396 +95.0252 9.426743 +95.0377 0.607036 +96.033 2.730148 +96.0455 11.612575 +96.0819 6.136977 +97.0044 2.194176 +97.0407 16.078539 +97.0771 2.015845 +98.0122 6.086546 +98.0248 4.238116 +98.0611 2.39415 +99.02 3.062581 +99.0564 39.521362 +100.0406 0.965765 +101.072 2.622392 +102.056 2.158179 +106.0662 1.428433 +107.0253 1.019746 +107.0377 2.251012 +107.0501 4.194184 +107.0614 2.291569 +108.0218 3.453806 +108.0329 12.824802 +108.0455 4.478473 +108.0819 0.788759 +109.0169 9.763073 +109.0407 24.125341 +109.0772 2.539955 +110.0248 100 +111.02 12.712061 +111.0564 8.874035 +112.0404 20.399298 +112.0768 19.283974 +113.0357 15.633933 +114.0924 1.043739 +117.0346 19.499439 +118.0301 0.652688 +119.0502 81.640635 +120.0455 5.917033 +120.0819 0.658919 +121.0295 2.244971 +121.0407 3.079349 +121.0533 0.785651 +122.0247 3.346381 +122.0363 0.545295 +122.0486 8.040871 +122.0611 4.688006 +122.0976 4.950274 +123.0202 4.008802 +123.0325 7.720742 +123.044 4.535498 +123.0564 15.247425 +124.0278 2.535175 +124.0403 47.015992 +124.0516 3.287668 +125.0356 6.974148 +125.0594 20.475079 +125.072 5.628753 +126.056 2.588067 +127.0513 23.251525 +127.0875 3.624754 +128.0353 94.323087 +129.1034 61.161155 +130.0873 5.88673 +131.0376 3.957629 +131.0866 2.116077 +132.0455 2.066056 +132.0579 0.771423 +133.0297 0.565265 +133.0407 1.025913 +133.0533 7.681731 +134.0249 0.546651 +134.0612 10.225188 +135.0326 4.551746 +135.0565 2.276598 +136.0404 2.301065 +136.0515 2.406108 +136.064 0.66638 +136.0765 1.073521 +136.113 2.287625 +137.0354 0.885031 +137.0593 1.068962 +137.072 2.656655 +138.0434 17.43321 +138.0558 4.315727 +138.0798 3.029344 +139.0512 2.546454 +139.0877 24.765992 +140.0722 0.635572 +140.108 1.130625 +141.0671 4.365511 +144.0455 7.415788 +145.0294 14.540221 +146.0609 0.562899 +149.0355 2.486463 +149.072 1.842499 +150.0559 12.862503 +150.067 0.973495 +151.0513 0.806521 +151.0874 0.740994 +152.0828 2.719311 +153.0668 8.846082 +153.1032 8.201219 +154.0984 0.539947 +155.0825 7.736832 +155.119 9.534152 +157.1346 2.08885 +160.0403 3.439845 +162.056 8.585376 +163.0877 0.641204 +164.0826 0.980625 +165.067 2.386342 +165.1031 25.49301 +166.0876 0.514865 +166.0985 0.56017 +167.0827 4.453612 +167.1189 0.622117 +168.0909 0.678684 +169.0377 0.887697 +169.1346 2.793862 +170.0609 1.036404 +170.0928 0.628001 +179.1192 0.633616 +180.1141 13.863682 +181.0978 1.15506 +182.1296 59.16965 +183.1139 2.524921 +193.0732 2.704704 +200.1405 4.475807 +208.1096 2.422529 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +97.0296 3.181256 +107.0377 2.276069 +122.0611 100 +124.041 2.7921 +125.0356 37.776498 +134.0611 9.836884 +147.0325 9.35115 +150.056 58.52906 +162.0561 27.04718 +180.0665 4.081655 +193.0616 14.741055 +223.0724 15.619107 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04935200001909834 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.9415 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0035 0.244093 +57.9757 0.263429 +61.9707 0.159187 +63.0115 0.515286 +63.9625 0.213752 +64.0067 0.418564 +65.0145 0.322153 +65.9986 2.488486 +77.9655 1.542473 +79.0064 0.318714 +81.9757 0.464097 +82.9836 0.365451 +87.0113 0.360612 +89.0146 0.213001 +89.9985 0.565511 +90.0223 2.262772 +91.0063 0.670399 +91.0301 0.137425 +93.0094 0.280851 +94.9836 0.184909 +95.0013 0.167857 +98.9881 0.274232 +102.0224 0.141547 +106.0173 0.226324 +113.0146 1.942863 +114.0224 5.59833 +115.0302 4.275018 +118.0174 5.10923 +119.0013 2.996129 +119.0251 1.580233 +120.0092 1.618955 +121.9944 0.433752 +122.9785 0.196872 +122.9882 1.201082 +125.9991 0.534724 +126.9831 2.132799 +129.0333 0.574406 +130.0173 2.362708 +134.0122 0.47129 +137.9991 0.163429 +138.9831 1.104593 +142.9782 0.306573 +146.012 0.364781 +146.0361 0.852658 +147.0201 0.580983 +148.9912 2.798251 +149.9991 1.776746 +151.0069 8.467984 +152.9862 1.176475 +153.9844 0.156304 +154.9781 2.523579 +162.9502 0.582735 +165.9941 0.38968 +167.0018 0.192157 +170.973 0.241178 +172.9882 0.153725 +177.9843 2.714544 +178.9922 53.918055 +180.9812 0.302135 +181.9792 3.246658 +182.987 5.146333 +192.995 1.395156 +201.9613 0.453036 +210.982 0.989008 +213.961 100 +214.9689 19.147109 +216.9481 1.969303 +229.9558 4.014747 +293.9418 1.588178 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +107.0377 17.108852 +122.0611 100 +134.0611 9.918196 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1248 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +57.0699 0.51629 +67.0542 2.884123 +85.0647 3.696268 +103.0753 0.748321 +110.0346 0.217932 +135.03 0.405726 +152.0567 100 +153.0402 0.311711 +254.1247 29.315856 + +# SampleName = 4-Amino-6-chloro-1,3-benzenedisulfonamide +# InChI = InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) +# InChIKey = IHJCXVZDYSXXFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.9718 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111100100101000100000011001001100000100100001100110000100001000010100000110111100010101010101100001011011111000000000000000000000000000 +94.0287 0.195735 +96.9838 0.155274 +99.995 0.209409 +113.9743 0.177806 +114.0103 0.441486 +115.9898 0.829262 +123.9945 0.305853 +125.0025 0.964259 +127.9896 0.200384 +128.9977 0.273008 +129.0214 0.158302 +130.0054 0.20738 +131.9849 0.346693 +139.9897 0.143235 +141.951 0.954871 +143.9849 0.652198 +155.9843 0.296162 +157.0162 1.055115 +158.0002 0.808486 +169.9463 0.210575 +173.9956 0.199551 +187.9564 1.064459 +204.9833 58.694466 +205.9904 0.332822 +220.9781 41.039855 +221.9616 0.94256 +222.9936 1.007537 +237.9748 1.531173 +268.9451 100 +269.9288 31.915282 +285.9721 35.821365 +288.9596 1.152544 +298.9554 0.70921 +300.971 0.287561 +304.9652 1.067926 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1248 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +57.0335 0.166429 +57.0699 1.223957 +65.0385 0.202813 +67.0542 6.297975 +85.0647 2.85642 +103.0753 0.184053 +109.0508 0.335948 +110.0347 1.010196 +128.0454 0.551546 +135.03 3.788901 +152.0567 100 +153.0404 3.222162 +254.1246 1.073485 + +# SampleName = Lidocaine-N-Oxide +# InChI = InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = YDVXPJXUHRROBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010000001100000110010110110100101010000011101011010010101000001101001101101000111001011111111111000000000000000000000000000 +58.0651 0.315047 +72.0807 0.48073 +74.06 0.301569 +74.0964 0.277387 +86.0964 15.721506 +88.0756 1.297157 +120.0802 0.217049 +130.0863 15.64646 +148.0757 0.590934 +164.107 0.626004 +223.144 0.32511 +233.1654 0.203301 +251.1753 100 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1248 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +57.0335 0.275641 +57.0699 1.999826 +65.0386 0.624957 +67.0542 10.654308 +85.0647 1.662386 +109.0508 1.776452 +110.0348 8.40627 +128.0453 3.04148 +134.046 0.924546 +135.03 22.445457 +136.0139 0.428784 +152.0567 100 +153.0405 23.423045 +154.0249 0.325904 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013339999981099027 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1102 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +65.0145 2.520822 +65.9984 0.442697 +66.0096 0.432593 +82.0411 1.111899 +96.0455 0.279971 +106.0285 1.198491 +107.0124 0.458634 +107.0363 5.698792 +108.0203 7.105647 +110.0361 0.172268 +119.0613 0.345803 +125.0468 3.798794 +126.0309 3.711605 +133.0156 31.074047 +137.072 0.53695 +149.0344 4.079759 +150.042 100 +151.0258 0.218281 +152.0577 0.421877 +162.042 0.153279 +167.0827 0.225715 +204.0889 0.356055 +209.1045 1.069161 +210.0884 2.579711 +220.0839 0.504082 +222.0997 0.260686 +232.0836 0.394892 +234.0995 0.13999 +252.1101 20.754908 + +# SampleName = Nornicotine +# InChI = InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 +# InChIKey = MYKUKUCHPMASKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1073 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010110000001100001010100010000001100000101110000011000000011000101001101101011010011101000000000000000000000000000 +51.0228 0.152339 +53.0385 0.314631 +56.0494 0.18227 +65.0386 0.135633 +70.0651 19.156126 +77.0382 0.124412 +80.0494 65.737137 +91.0543 0.451144 +92.0494 1.414075 +93.0573 0.518005 +94.065 0.406075 +103.0543 0.175765 +104.0492 0.146464 +105.0699 1.576454 +106.0651 25.456305 +115.0542 5.287367 +117.0573 56.176556 +118.065 3.543102 +119.0729 1.833201 +120.0807 5.21945 +121.0761 0.162828 +130.0651 100 +131.073 1.697729 +132.0807 74.917556 +149.1073 21.308686 + +# SampleName = Nornicotine +# InChI = InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 +# InChIKey = MYKUKUCHPMASKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1073 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010110000001100001010100010000001100000101110000011000000011000101001101101011010011101000000000000000000000000000 +51.0228 0.113765 +53.0386 0.890021 +54.0339 0.160245 +56.0495 0.107177 +65.0385 0.638524 +67.0417 0.11118 +68.0495 0.124063 +70.0651 28.737478 +77.0384 0.179487 +78.0338 0.206523 +79.0542 0.83402 +80.0494 83.573203 +82.065 0.110959 +89.0385 0.122401 +90.0464 0.208018 +91.0542 1.301268 +92.0494 4.946813 +93.0573 1.155342 +93.0699 0.125504 +94.0651 0.554328 +95.0491 0.144414 +96.0443 0.808405 +103.0542 2.048063 +104.0494 0.209592 +105.0699 1.915878 +106.0651 23.394742 +110.06 0.518784 +115.0542 7.217436 +117.0573 90.159781 +118.0651 10.129555 +119.0731 1.439285 +120.0808 5.763581 +121.0763 0.185084 +128.0491 0.126034 +130.0651 100 +131.073 2.238943 +132.0807 34.962214 +149.1073 5.025965 + +# SampleName = Microcystin-LY +# InChI = InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+ +# InChIKey = SIGQAYSWORHPPH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038668000001962355 +# MSLevel = MS2 +# IonizedPrecursorMass = 1002.5183 +# NumPeaks = 259 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011110111111111011110011000110111111111111010111111111111000000000000000000000000000 +70.065 0.522406 +74.0236 0.459292 +74.0964 0.12928 +77.0385 0.946111 +79.0542 7.83685 +80.0495 0.704695 +81.0699 0.64953 +82.0288 0.635661 +82.0651 4.723969 +83.0492 0.198865 +84.0444 18.152278 +85.0285 0.196254 +85.0649 0.147379 +86.0964 64.831291 +89.0387 0.114664 +91.0542 30.028104 +93.0699 14.540139 +94.0651 1.186938 +95.0491 5.906205 +95.0855 2.588232 +96.0443 0.180716 +96.0807 1.528312 +97.0761 0.107565 +98.0602 0.21534 +99.0917 4.444695 +100.0756 0.19809 +101.0709 0.745012 +102.0463 0.560173 +102.0549 2.593716 +103.0542 24.926915 +105.0699 28.30315 +107.0855 100 +108.0808 0.609908 +109.0648 2.916235 +109.1011 0.474856 +110.06 4.4237 +110.0964 0.58102 +112.0392 0.779755 +112.0756 0.896452 +112.1121 0.160338 +113.0234 1.060258 +113.071 1.975987 +115.0542 4.262254 +117.0698 10.326044 +118.0653 0.206715 +119.0491 3.921438 +119.0604 0.675924 +119.0855 4.440447 +120.0571 0.294255 +120.0808 0.767566 +120.0931 0.252888 +121.0648 1.681219 +121.0759 1.17114 +121.1011 2.074332 +122.0599 0.848841 +122.0963 1.435399 +123.0681 0.156095 +123.0804 0.703591 +123.0917 0.846554 +124.0757 4.883432 +124.112 6.501972 +125.0711 0.965333 +126.055 0.885642 +127.0866 87.025181 +128.0621 1.480608 +128.0705 2.782291 +129.0698 2.881016 +130.0498 4.517193 +130.0652 0.594023 +130.0776 0.240394 +131.0855 8.237499 +131.1179 0.643176 +132.0809 0.715246 +133.0647 0.627243 +133.1012 4.980306 +135.0804 85.811061 +135.1167 73.607779 +136.0755 81.433484 +137.0708 0.208961 +137.0786 0.15241 +137.096 0.178687 +138.0548 18.744784 +139.0863 0.999966 +140.0706 1.955825 +141.0651 0.37617 +141.0699 0.474858 +141.1019 0.893768 +142.0777 0.248792 +143.0855 5.498037 +145.0646 0.612589 +145.1012 6.361067 +146.06 3.302386 +146.0964 3.842655 +146.109 1.411034 +147.0437 0.251074 +147.0804 0.825579 +147.117 0.557147 +148.0753 0.236018 +148.1119 0.293842 +149.071 4.489693 +149.0961 0.516371 +150.055 0.802199 +150.0913 0.598407 +150.1277 0.871621 +151.0865 1.275026 +152.0706 1.945868 +152.107 0.841681 +155.0814 46.022325 +156.0654 0.513105 +156.0848 0.17015 +157.1011 1.047213 +157.1334 7.136448 +158.0964 0.965542 +158.1173 0.210352 +159.0803 1.290126 +159.1167 3.216399 +160.112 0.216344 +161.0961 4.791003 +161.1322 0.877055 +162.055 0.73603 +162.0913 4.203018 +162.1276 3.748413 +163.1116 40.374705 +164.0704 0.937128 +164.1069 0.569651 +165.0543 0.220841 +165.0701 0.25145 +165.0907 0.153293 +165.1024 0.154614 +166.0776 0.247214 +167.0813 26.014105 +168.0654 2.857447 +169.1335 0.246502 +170.0811 0.839244 +171.0805 1.339711 +171.1167 1.975645 +171.1492 0.785124 +172.1115 0.261379 +173.0961 3.327413 +174.0913 1.390612 +174.1037 0.824275 +174.1278 0.17755 +175.112 0.192477 +176.0707 0.20293 +176.1069 2.759561 +177.1021 0.645521 +178.0862 0.794962 +178.1226 0.800976 +178.1351 0.671072 +180.0932 0.702305 +180.1379 0.601466 +181.0971 1.908007 +181.1017 1.430529 +181.1334 3.891829 +182.0812 1.050761 +183.1169 0.529232 +184.1124 0.14207 +185.0917 0.253082 +186.0764 0.177126 +186.0913 0.832825 +187.1117 1.704775 +188.1069 1.461489 +188.1432 1.861117 +189.1274 0.275661 +190.0865 0.225371 +190.1226 2.066411 +190.1587 1.03657 +191.1062 0.293263 +192.0653 1.567701 +192.1018 0.479597 +193.0959 0.884519 +194.1652 1.572657 +195.0762 16.707296 +195.1166 4.210662 +196.0601 3.96734 +197.1278 1.135635 +198.0757 0.203034 +198.1485 0.167836 +200.1065 0.176375 +200.1428 0.621237 +201.1274 0.208771 +202.0861 1.980568 +202.1589 0.261148 +204.1016 0.512762 +204.1384 2.688752 +206.1539 0.214804 +207.1177 0.92151 +208.1244 0.170947 +209.1294 4.267953 +210.1236 0.203671 +211.0709 0.998914 +213.0868 66.0399 +214.0709 0.759626 +215.1071 0.24245 +215.1388 0.206139 +216.1384 0.226705 +218.1538 7.809963 +219.1127 5.87046 +220.0978 0.359511 +220.108 0.974262 +221.0921 0.6581 +221.1322 0.158326 +222.1599 1.26733 +223.1073 1.504105 +225.1239 0.164893 +226.1588 8.987627 +228.1383 1.191345 +229.133 0.152147 +230.0819 0.341765 +232.0965 0.679325 +232.1241 0.618234 +235.1078 0.519689 +235.1477 0.161709 +237.1235 1.616774 +237.1635 6.726087 +238.1196 0.294958 +239.0661 4.981066 +239.1023 0.931429 +242.1533 0.172617 +243.1338 3.589312 +244.1336 0.298024 +245.1285 0.720774 +246.1486 5.457013 +247.1076 3.589796 +247.148 1.070435 +248.0915 7.381214 +250.1549 0.721854 +251.1022 0.508695 +254.1896 0.198852 +257.1286 0.181262 +258.1848 1.567369 +259.1803 1.407156 +262.1437 0.184092 +264.1587 0.234637 +265.118 27.858711 +265.1578 1.778667 +266.1132 0.698052 +267.0972 0.175741 +268.1652 0.930245 +269.1134 1.456044 +273.123 0.212064 +274.1437 0.632145 +275.1023 0.503672 +275.1751 2.03846 +292.1285 0.561928 +292.1541 0.52882 +293.113 3.28864 +319.2013 1.070669 +320.1606 0.607896 +320.2006 0.817779 +324.1182 0.167506 +329.1855 1.165727 +343.1641 0.497301 +352.1838 0.132122 +357.1808 0.153981 +375.1914 2.224201 +384.2278 1.197063 +397.2086 0.249929 +400.2231 0.235231 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.2064 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +57.0699 9.38404 +67.0542 5.290249 +69.0699 83.112502 +83.0855 38.993415 +103.0541 0.417048 +107.0491 0.161198 +120.0808 96.566734 +125.1325 100 +131.0493 0.840352 +149.0599 1.718786 +153.1274 1.306384 +166.0863 82.189993 +272.2012 1.487663 +300.1961 0.170024 +318.2071 0.877632 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.2064 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +57.0699 5.59608 +67.0542 2.363102 +69.0699 100 +83.0855 30.702436 +91.0541 0.226262 +93.0699 0.369193 +103.0543 1.171987 +107.0493 0.412307 +120.0808 70.384227 +125.1325 12.148827 +131.0492 1.629215 +149.0598 1.325226 +166.0863 8.043876 + +# SampleName = 2-Chlorobenzenesulfonamide +# InChI = InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10) +# InChIKey = JCCBZCMSYUSCFM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04688800001417803 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.9881 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001001100000100000001100110000100001000010100000100010100000001000101100001001011111000000000000000000000000000 +50.0152 0.27319 +65.0385 1.017543 +74.015 0.268252 +75.0228 2.487596 +79.0178 0.41656 +84.9838 0.206349 +86.9996 3.815942 +93.0334 5.545299 +94.0413 6.778396 +98.0361 0.215495 +101.0153 0.433633 +110.9994 3.459438 +111.044 22.032654 +114.9944 0.220309 +121.0396 5.37752 +126.9945 1.032602 +128.0021 0.145203 +129.0101 34.159694 +130.9716 0.3856 +132.9589 0.149449 +139.0058 100 +174.9613 19.91869 + +# SampleName = Guanylurea +# InChI = InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7) +# InChIKey = SQSPRWMERUQXNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03681199999050477 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0614 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000000011010001000000000000100000000100010000001010010001000010000000100100000100100001110010010000000000000000000000000000 +60.0556 100 +61.0396 0.581259 +69.0083 0.520899 +86.0349 22.057371 +103.0614 21.239462 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01772399997435059 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1918 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +91.0553 0.963615 +147.0451 2.299634 +164.0717 2.426864 +168.1393 1.493881 +180.1394 0.945385 +272.2021 0.293291 +316.1915 100 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01772399997435059 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1918 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +72.009 0.471975 +91.0553 32.365197 +103.0553 0.721847 +135.0452 0.142865 +147.0451 38.496292 +164.0717 45.136001 +166.1234 0.41046 +168.1393 40.419289 +180.1393 12.580162 +194.1548 0.126241 +196.1339 0.156139 +255.1751 0.304962 +270.1867 0.621913 +272.202 5.042054 +298.1802 0.275286 +316.1916 100 + +# SampleName = 4-Chlorobenzenesulfonamide +# InChI = InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10) +# InChIKey = HHHDJHHNEURCNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0011120000067421643 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9735 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001001100000100000001100110000100001000010100000100010100000001000101100001001011111000000000000000000000000000 +61.9706 82.677994 +63.9624 37.664155 +77.9655 68.686556 +78.9734 69.264422 +79.9812 100 +80.9652 1.354314 +91.019 0.419122 +93.9604 8.882918 +111.0009 0.332021 +126.0116 19.130858 +126.9957 5.203582 +189.9737 1.075252 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1648 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +70.065 2.286292 +71.073 0.149158 +191.0852 0.247295 +195.0805 0.103569 +208.1116 0.125637 +220.1116 0.841326 +221.1199 0.406565 +224.1074 0.135015 +263.1542 24.422755 +264.162 23.125932 +281.1646 100 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +51.0229 0.10495 +53.0023 0.1453 +53.0386 1.583237 +56.0495 0.115887 +58.0287 0.159979 +65.0386 0.106314 +68.0495 0.851092 +69.0335 0.260606 +70.0651 7.15652 +78.0338 0.233968 +79.0416 0.100493 +80.0494 100 +91.0543 1.128433 +92.0496 0.294445 +93.0573 0.13882 +94.0652 0.198759 +96.0444 0.698423 +98.0601 23.030624 +106.0652 0.418981 +110.0601 0.146378 +117.0573 0.833183 +118.0651 2.790868 +120.0808 1.555882 +128.0494 0.106559 +130.0651 0.153092 +134.0601 0.121059 +144.0682 0.148542 +146.0601 1.311142 +149.071 0.321201 +159.0917 0.119111 +177.1022 1.091042 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03313199999865901 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.0347 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +50.0152 0.467109 +51.023 0.966742 +53.0386 11.485983 +81.0334 0.799657 +142.0777 0.568497 +151.0182 0.703989 +154.0648 0.116232 +164.0262 0.612366 +167.0729 5.103491 +168.0807 53.843748 +185.0447 1.309679 +185.0633 0.149199 +188.0261 7.648989 +189.0384 0.159114 +194.0595 0.206553 +195.0476 0.135998 +197.0635 1.10397 +200.0077 1.337418 +201.0339 12.83933 +202.0416 9.932356 +203.0494 28.154059 +209.0446 0.472158 +212.0072 1.199303 +215.0537 0.586288 +216.0619 2.843444 +217.0698 10.469389 +218.0368 0.147036 +219.025 0.763251 +220.0135 11.530018 +222.0525 14.046693 +223.0424 0.266452 +224.0072 14.007162 +226.0229 0.460532 +228.0207 0.530171 +229.0289 1.581384 +230.0167 2.549944 +232.0137 40.954877 +232.0319 20.953131 +233.9924 0.237708 +235.0603 5.014241 +236.0681 10.725231 +237.015 3.35911 +237.0759 26.971049 +239.0305 1.050582 +243.0491 0.196576 +244.0135 100 +247.04 0.344479 +248.0269 0.650393 +250.0229 15.271002 +251.0307 0.428202 +252.0385 15.196572 +256.0138 0.865319 +257.0214 1.70969 +258.0113 1.405222 +263.0552 2.220239 +265.0088 0.130331 +270.0291 7.39181 +272.0447 8.425491 +276.0221 0.75766 +278.0177 10.087697 +288.0393 0.149883 +298.024 2.222253 +316.0346 0.450181 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014867999993839476 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0201 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +65.0397 0.910728 +68.9958 100 +90.035 0.69023 +111.0064 1.682545 +111.0254 0.115032 +120.9906 0.107832 +126.0116 1.168241 +149.0219 0.641346 +151.9909 2.639952 +161.0221 3.881534 +164.0506 0.362837 +166.0064 0.148988 +170.061 0.116519 +175.025 0.151855 +180.0454 0.40621 +190.0065 0.331504 +192.0221 0.411045 +194.0408 0.418699 +198.0116 0.407257 +200.0273 10.234463 +201.0114 0.599667 +202.0068 1.658707 +203.9853 0.992848 +208.0406 1.267641 +210.0118 1.781184 +214.0475 2.334691 +215.0144 0.191434 +216.0222 9.102367 +218.001 0.127759 +218.0176 0.110762 +218.0375 0.184396 +221.993 2.523939 +226.0066 2.797977 +228.0223 0.407926 +230.0179 6.336958 +241.9992 27.13315 +243.0086 0.309319 +244.0171 53.629561 +245.0253 0.416887 +245.9937 0.499333 +246.0128 2.91632 +247.9732 2.273373 +249.0157 0.134788 +250.0241 13.779247 +254.0016 1.769317 +264.0232 0.410815 +265.9827 0.106092 +266.0183 0.28477 +270.0306 2.218865 +272.0109 0.116242 +274.008 1.974984 +285.9892 0.413935 +286.025 0.32882 +294.0141 0.988704 +296.0097 2.333936 +314.0203 11.055637 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014867999993839476 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0201 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +65.0396 0.269778 +68.9957 11.772434 +111.0064 0.672688 +126.0116 0.266936 +149.0217 0.186307 +151.9907 0.293055 +161.022 1.440826 +200.0274 2.043433 +201.0111 0.160449 +202.0068 0.172852 +208.0406 0.171453 +210.0115 0.38612 +214.0475 2.89005 +216.0222 1.55237 +221.9934 0.267471 +226.0065 0.272539 +230.0179 12.324802 +241.9991 10.874158 +244.0171 19.294828 +245.0247 0.254132 +245.9938 0.268269 +246.0127 0.575182 +247.9728 0.25636 +250.0241 6.131232 +254.0015 0.496443 +264.0234 0.364998 +270.0303 3.668102 +274.0077 1.208477 +278.0429 0.171124 +286.0258 0.176516 +294.0138 0.661858 +296.0097 0.752398 +314.0203 100 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1958 +# NumPeaks = 175 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +67.0542 0.518899 +69.0699 0.265721 +70.0651 1.072627 +77.0383 0.242594 +79.0542 2.368766 +81.0699 1.136266 +82.0651 0.140015 +83.0491 2.162601 +91.0542 4.271637 +93.0699 5.284799 +94.0651 0.112204 +95.0491 0.316888 +95.0855 1.61523 +96.0808 0.276572 +97.0648 1.609856 +105.0699 4.676089 +106.0651 0.369421 +107.0492 4.925209 +107.0855 5.202673 +108.0808 0.429845 +109.0648 2.419043 +109.1011 0.367644 +111.0804 0.409393 +115.0541 0.315508 +117.0699 2.530618 +118.0651 0.234157 +119.0855 6.535222 +120.0808 2.652344 +121.0648 1.113679 +121.1012 0.821899 +122.0963 0.131625 +123.0805 1.561841 +128.0619 0.400408 +129.0699 1.085968 +130.0652 0.147597 +131.0856 3.904932 +132.0808 5.849342 +133.0648 8.069042 +133.1012 5.419234 +134.0964 3.975099 +135.0804 29.875461 +137.096 0.134834 +138.0912 0.120776 +141.0699 1.41506 +143.0856 4.093345 +144.0572 0.104235 +144.0808 0.371868 +144.0934 0.105829 +145.0649 1.547732 +145.1012 1.967303 +146.0726 0.534826 +146.0964 3.454135 +147.0805 4.464874 +147.1169 0.621008 +148.0758 0.312837 +148.0881 0.704645 +148.1121 1.730697 +149.0961 2.136029 +150.0917 0.121164 +155.0855 1.040343 +157.0648 2.922627 +157.1013 1.520934 +158.0965 2.463937 +159.0805 26.70722 +160.0883 0.41373 +160.112 0.66685 +161.0961 35.099502 +162.0914 0.280593 +162.1039 3.416209 +162.1279 0.270072 +163.1117 0.844077 +164.0832 0.143179 +167.0854 0.647575 +169.1012 1.157353 +170.0962 0.2723 +171.0803 0.611828 +171.1168 1.182809 +172.112 1.37227 +173.0961 3.717015 +174.0919 0.145355 +174.1036 0.525588 +174.1278 0.257812 +175.1118 2.063144 +176.1069 1.313073 +177.091 0.152987 +179.0856 0.140382 +181.1014 0.782808 +182.0965 0.439431 +183.0808 0.492686 +183.1168 1.090756 +184.1121 1.365898 +185.0963 0.879499 +185.1328 0.475829 +186.0911 0.112537 +186.1278 0.387556 +187.112 0.575832 +188.1069 0.157456 +189.127 0.109271 +190.1227 0.466429 +192.0933 0.115741 +193.1013 0.944105 +194.0965 0.112591 +195.0805 0.126408 +195.117 1.654029 +196.1122 0.141426 +196.1246 0.311823 +197.0962 1.214762 +197.1324 0.433506 +198.0915 0.158281 +198.1033 0.100584 +198.1276 0.696655 +199.1117 0.946047 +200.1071 0.335762 +200.1196 0.278674 +201.1275 0.379985 +202.1228 0.390819 +205.1016 0.152242 +207.1167 0.783986 +209.0964 0.613298 +209.1325 0.896406 +210.1281 0.128916 +211.1118 1.528854 +211.1483 1.875192 +212.1195 0.252749 +212.1436 0.408812 +213.1274 1.668268 +219.1167 0.512138 +220.1244 0.112156 +221.1327 0.524325 +222.1276 0.110004 +223.1121 0.314479 +223.1482 0.29076 +224.1434 0.653221 +225.1274 1.490911 +225.164 0.469174 +227.143 0.358082 +228.1385 0.126633 +229.1587 1.217123 +230.1541 0.143482 +233.1321 0.472215 +235.1116 0.518511 +235.1482 2.382277 +236.1434 0.655551 +236.156 0.289135 +237.1277 0.549639 +238.1231 0.124478 +238.1587 0.117612 +239.1432 0.403885 +242.154 0.736928 +243.1384 0.232485 +249.1275 0.320721 +249.1636 0.291347 +250.1593 0.288976 +251.1432 1.583334 +252.1388 0.226256 +252.1748 0.736338 +253.1588 7.96837 +254.1539 0.88923 +254.1664 4.427784 +259.1484 0.308793 +266.1541 1.15569 +266.1911 0.136322 +267.1743 0.856146 +268.1696 0.133459 +269.1539 1.492293 +270.1856 0.291117 +271.1693 4.469656 +276.1753 1.198474 +277.1589 1.058252 +279.1619 0.128954 +284.1648 0.776556 +292.1696 0.108802 +294.1854 12.900889 +295.1691 0.341413 +312.1958 100 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014867999993839476 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0201 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +65.0033 0.466143 +65.0397 2.313881 +65.9986 0.513885 +68.9958 100 +74.0037 0.127617 +76.0194 0.346198 +87.0114 0.184447 +88.0193 0.172909 +90.0351 0.180258 +91.019 0.179315 +98.0037 0.323192 +116.0142 0.188445 +120.9908 0.167031 +138.0349 0.448336 +146.0033 0.172684 +147.9966 0.112344 +151.9906 0.120791 +152.0508 0.121672 +162.0351 0.573829 +164.0506 0.153692 +166.0293 0.153704 +170.061 0.103472 +180.0457 0.101103 +186.016 0.171589 +198.0115 0.485347 +206.0225 0.456645 +208.0402 0.158046 +215.0133 0.109572 +221.9927 0.194729 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 199 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +51.0228 0.140926 +53.0386 0.391292 +54.0338 6.295682 +55.0178 0.735803 +55.0416 1.126899 +55.0542 0.416084 +56.0495 8.723603 +57.0573 0.162011 +58.0651 0.830992 +65.0385 1.050426 +68.0369 4.384113 +68.0494 0.941393 +69.0447 11.030336 +70.0651 19.749794 +71.0603 8.466361 +77.0384 0.403974 +79.0542 4.67982 +80.0131 0.123812 +80.0494 1.033143 +81.0447 90.834464 +82.0525 100 +83.0603 2.89971 +84.0683 0.12076 +85.0286 0.110046 +86.06 4.08211 +91.0542 3.435111 +92.0496 0.104134 +93.0336 0.355481 +93.0572 0.14196 +93.0699 0.414869 +94.0413 1.004609 +94.0651 0.598547 +95.0491 1.390638 +95.0604 0.841439 +96.0444 0.112965 +98.9996 1.177544 +99.0229 0.100515 +103.0542 3.146314 +104.0495 0.614433 +104.0621 0.295677 +105.0447 0.616886 +105.0573 0.152656 +105.0699 1.903834 +106.0651 2.008326 +107.0491 4.288033 +107.0603 1.226097 +107.0728 0.350735 +108.0442 0.542129 +108.0569 0.170353 +108.0806 0.127456 +109.0396 2.86496 +109.0523 0.361 +109.076 0.74742 +111.0442 0.775545 +111.0553 0.734011 +112.0757 20.522215 +113.0711 0.124257 +114.0423 0.132875 +115.0542 3.286727 +116.0498 0.110167 +116.0621 0.757294 +117.0573 3.053594 +117.0699 2.796024 +118.0651 5.360337 +119.0493 0.530643 +119.0601 0.108341 +119.0729 1.163202 +119.0855 0.507928 +120.0444 30.455718 +120.0808 5.890576 +121.0396 1.422334 +121.0522 0.625322 +121.0648 0.757489 +121.0761 0.322269 +122.06 18.154338 +122.9995 5.209252 +124.0074 0.285744 +125.0153 1.751744 +125.9867 0.286895 +127.0502 15.310278 +128.0496 0.135781 +128.0621 1.296814 +129.0698 2.536672 +130.0651 8.437494 +131.0491 2.054791 +131.0603 0.479372 +131.073 3.494302 +132.0443 0.399579 +132.0569 1.967038 +132.0808 3.220675 +132.9604 0.162444 +133.0522 1.870055 +133.0647 0.543469 +133.0885 0.140581 +134.06 16.025367 +135.0678 8.50131 +136.0075 1.101162 +136.0757 12.174282 +137.0153 0.424633 +138.0231 0.153401 +139.0058 0.485703 +139.0308 1.330006 +141.0101 0.122273 +142.0646 0.102253 +143.073 1.815068 +144.0565 0.383076 +144.0808 5.547817 +145.0649 1.503163 +145.0887 2.030039 +145.9686 0.614472 +146.06 4.793483 +146.0964 8.072894 +146.9765 0.741095 +147.0441 0.132971 +147.0551 0.172989 +147.0678 0.812379 +147.0804 0.158209 +148.0757 15.09322 +149.0153 3.792909 +150.0231 6.576246 +151.031 1.607108 +152.0021 0.132311 +154.0652 0.696443 +154.9895 0.15738 +155.0603 1.224784 +155.0729 0.125206 +156.0682 0.472186 +156.0807 1.785341 +157.0884 0.838991 +157.9685 7.314449 +158.0965 2.369826 +158.9763 31.468078 +159.0679 2.363859 +160.0756 3.217439 +161.071 0.271245 +161.0837 0.556122 +161.1073 0.162752 +162.079 0.596252 +162.0912 1.31423 +163.0308 1.015785 +163.0863 0.52383 +163.1228 0.560074 +165.0104 0.342417 +167.0258 2.296844 +167.0815 10.587809 +168.0682 0.130963 +169.0763 0.147851 +169.9684 20.97559 +170.9763 3.136786 +171.0678 0.167422 +171.9842 0.260902 +172.0757 1.915805 +172.1122 0.426288 +172.9556 16.373125 +172.9662 1.090776 +174.0914 9.716832 +174.9713 1.349674 +175.0867 0.422613 +176.0708 0.372969 +176.0945 0.534949 +176.107 0.52396 +177.034 0.311853 +177.0786 0.564846 +177.1022 4.82158 +178.0862 0.370489 +179.0256 0.361052 +182.9765 0.438609 +184.0757 0.369772 +184.9919 2.953115 +185.9634 12.135677 +186.9711 1.932674 +188.1071 0.133889 +189.139 0.149272 +189.9583 0.309906 +190.0861 0.425584 +191.0369 0.469181 +192.102 2.312341 +198.971 0.277123 +200.1069 0.103413 +202.9662 0.329269 +203.037 3.998229 +204.0214 0.120643 +204.0448 0.309756 +204.102 0.105717 +205.0291 1.973235 +205.053 0.366247 +212.0027 0.536069 +216.1017 0.349643 +229.0534 0.251277 +233.0476 0.267308 +236.9982 0.272184 +239.0136 0.995276 +239.9978 0.500475 +247.0636 0.625364 +252.9931 1.417304 +255.0086 6.087998 +267.0086 4.796491 +281.0242 1.18423 +378.0658 0.434892 + +# SampleName = Methsuximide +# InChI = InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3 +# InChIKey = AJXPJJZHWIXJCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1019 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000010100010011001000000000001011100111000110000100001000110000011000111000111011111111000000000000000000000000000 +53.0023 1.247394 +53.0387 0.234627 +53.9976 0.529974 +56.0496 3.857709 +58.0288 55.871472 +65.0386 2.118507 +67.0178 0.108298 +67.9893 0.174874 +69.0335 9.314099 +77.0386 1.403515 +79.0543 16.243122 +80.0495 0.903064 +91.0542 100 +95.0491 4.208867 +98.0601 0.477018 +103.0543 5.042654 +104.0621 0.240823 +105.0335 2.500994 +105.0448 1.98815 +105.0699 0.273176 +107.0492 0.244906 +115.0542 9.66823 +116.062 0.687502 +117.0699 9.083298 +118.0651 0.762797 +119.0856 8.028372 +120.0809 0.166484 +121.0648 1.274784 +126.055 1.297996 +127.0543 0.243962 +128.0621 2.038245 +129.07 1.980483 +131.0492 0.670366 +134.0965 6.480589 +142.0655 0.288562 +143.0731 3.416594 +144.0808 1.336935 +145.0649 4.038083 +145.0888 0.519972 +146.0599 0.172238 +147.0678 0.868713 +155.0605 0.794299 +157.0887 0.202104 +158.0965 2.102384 +160.0759 0.598841 +171.0684 0.140793 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.1267 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +134.0961 1.18482 +135.1043 0.141361 +357.1273 100 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.1267 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +79.0543 0.22111 +104.0496 0.11773 +106.0652 0.736814 +107.0729 0.122768 +118.0652 0.218335 +119.0731 8.271559 +120.0809 1.789277 +121.0888 1.268088 +124.076 0.310541 +134.0967 100 +135.1042 17.623679 +167.0941 0.309276 +240.1386 0.798772 +241.1466 0.576452 +253.1465 0.135791 +286.1266 0.525902 +314.122 0.126443 +357.1273 7.410809 + +# SampleName = Dibucaine +# InChI = InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) +# InChIKey = PUFQVTATUTYEAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04683199995270115 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.2333 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000001100000110001110000010110001001111111111110110011101001000011101111101111001011111111111000000000000000000000000000 +74.0965 4.712276 +100.1121 2.48003 +116.0491 0.209421 +144.0445 0.161928 +172.0394 0.289835 +215.0818 9.041763 +227.118 0.128697 +228.1019 0.81199 +271.1442 100 +288.1713 0.396915 +344.2335 23.531773 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 206 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +51.0228 0.342254 +53.0022 0.715759 +53.0385 1.496125 +55.0179 0.962316 +55.0542 16.035882 +57.0335 2.592921 +57.0699 5.571008 +59.0491 1.999094 +65.0385 1.52437 +67.0542 23.841015 +67.9893 0.208973 +69.0335 8.854394 +69.0699 19.881031 +71.0491 2.846554 +71.0855 0.786256 +73.0648 0.371024 +77.0384 1.439716 +79.0542 20.339058 +81.0699 61.440034 +83.0491 23.657066 +83.0855 10.088281 +85.0648 3.151766 +91.0542 18.177502 +93.0699 58.761666 +95.0492 8.727919 +95.0855 96.85332 +97.0648 10.248039 +97.1012 4.485415 +99.0804 0.990606 +103.0543 0.792015 +105.0699 41.658075 +107.0855 100 +109.0648 11.908406 +109.1012 46.820151 +111.0804 7.498853 +113.0596 0.182699 +113.0961 0.357304 +115.0541 0.356164 +116.0621 0.618406 +117.0699 3.973099 +118.0778 0.133762 +119.0856 79.363049 +120.0933 0.71168 +121.0648 10.648316 +121.1012 88.953032 +123.0804 10.264193 +123.1168 22.908359 +125.0598 1.196783 +125.0961 4.763851 +127.0753 0.234745 +128.0616 0.612111 +129.0699 2.32965 +130.0778 0.796754 +131.0856 15.87431 +132.0933 0.213829 +133.1012 51.962076 +134.1092 0.29036 +135.0804 33.071897 +135.1168 53.813502 +137.0961 6.098258 +137.1325 4.770084 +139.0754 0.875886 +139.1118 8.088583 +141.0698 0.3298 +141.0909 0.572192 +142.0778 1.070749 +143.0856 7.066966 +144.0934 1.284169 +145.1012 22.559549 +146.0726 0.226448 +146.1091 0.888435 +147.0805 3.645813 +147.1168 32.280448 +149.0962 94.762618 +149.1325 9.44069 +151.0754 0.310206 +151.1117 4.230456 +153.0908 0.771969 +153.1276 1.407276 +155.0855 2.936334 +156.0934 1.716713 +157.1012 17.107713 +158.109 1.269695 +159.0804 2.630026 +159.1168 22.972415 +160.1247 1.719419 +161.0961 9.989963 +161.1325 21.493269 +163.1117 8.86962 +163.1481 4.658387 +165.0694 0.164722 +165.0913 0.64678 +165.1274 1.360587 +167.1066 1.390424 +169.1012 4.392463 +170.1088 0.765888 +171.1168 13.815975 +172.1246 0.934399 +173.096 3.841279 +173.1326 35.748721 +174.1042 0.178472 +174.1404 0.349632 +175.1118 8.070557 +175.1482 29.463702 +177.1275 2.865718 +177.1638 3.536475 +179.1066 0.736959 +179.143 0.257651 +181.1012 0.288693 +181.1218 0.160546 +182.109 1.533706 +183.117 4.787429 +184.125 1.196839 +185.1325 6.84882 +186.1036 0.169896 +187.1119 1.447115 +187.1481 11.530293 +189.1274 4.67653 +189.1638 34.237066 +191.143 2.50354 +191.1792 1.166598 +193.1007 0.207762 +193.1226 0.209539 +193.1588 0.507532 +195.1169 0.933298 +196.1247 0.898449 +197.1325 9.616426 +198.1403 0.76259 +199.1482 14.12256 +201.1276 2.877623 +201.1638 4.467136 +203.1065 0.270022 +203.1432 2.244881 +203.1794 0.945143 +205.1223 0.712257 +205.1588 0.794358 +207.1744 0.353248 +209.1324 1.451045 +210.1404 0.716609 +211.1482 7.727788 +212.1559 0.311128 +213.1638 8.7946 +215.1431 13.126158 +215.1794 2.857209 +217.1588 6.275366 +217.195 0.35255 +219.1383 1.243775 +221.1537 0.310793 +223.148 1.338154 +224.1558 0.897318 +225.1639 2.444306 +227.143 0.741279 +227.1795 4.167699 +228.1875 0.336936 +229.1586 2.433693 +229.1951 2.426931 +231.1744 1.313897 +233.1536 0.347872 +235.1489 0.15707 +235.1694 2.907834 +237.1635 0.789935 +238.1716 0.92457 +239.1795 2.705579 +241.1951 2.501372 +243.1379 0.885869 +243.1744 0.889844 +243.211 2.560066 +245.1536 1.758749 +245.1896 1.227303 +247.1683 0.260495 +251.1791 0.604803 +252.187 0.34051 +253.1951 7.425363 +255.1744 0.560359 +255.2111 1.118469 +257.1535 0.604635 +257.1899 2.061319 +259.1689 0.571459 +259.2053 0.177891 +261.1485 3.319334 +263.1636 0.22767 +265.1952 0.686514 +267.2108 2.442223 +271.2057 5.8077 +273.1847 0.339765 +275.1639 0.895675 +275.2008 0.618347 +277.1807 0.19028 +279.2099 0.244026 +281.2253 0.222406 +283.2055 0.18467 +285.1857 0.532604 +285.2215 0.702446 +287.1641 0.201099 +287.2008 0.328574 +289.2165 0.202428 +291.1949 0.24377 +293.227 0.169585 +297.2221 0.19422 +299.2009 1.877064 +301.1803 0.168125 +303.195 0.356433 +313.2162 0.956677 +317.2111 3.394516 +327.2321 0.186129 +407.3312 0.270038 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007099999947968172 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.1783 +# NumPeaks = 122 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +59.0138 0.124491 +65.0145 0.110484 +65.0397 0.158942 +65.9986 0.589446 +66.0097 0.142338 +67.0302 15.397705 +70.0299 0.655585 +77.0146 0.124393 +81.0346 1.023483 +81.0459 4.226702 +84.0567 0.127497 +90.0349 0.860682 +91.0189 0.883097 +91.0301 0.16194 +92.0506 6.060253 +93.0346 2.134178 +106.0285 0.739995 +107.025 0.107659 +107.0378 1.841499 +108.0218 7.788777 +108.0456 23.007857 +109.0295 100 +110.0724 0.333185 +117.046 0.123964 +118.03 8.017855 +119.0251 7.624871 +120.0329 0.39352 +120.0455 2.550223 +121.0295 0.570407 +121.0407 0.118495 +122.0361 0.100971 +130.0171 0.437484 +132.0327 0.101526 +132.0455 0.922917 +133.0292 0.111728 +133.0408 0.871734 +134.0248 4.493425 +134.0359 0.298569 +134.0611 2.005815 +135.0452 7.108197 +142.0412 0.13596 +144.0203 6.621996 +145.0282 3.524041 +145.0406 1.669546 +146.0247 0.180436 +146.0359 0.920022 +147.02 7.767586 +148.0277 0.904331 +148.0405 0.1809 +149.0357 0.109587 +157.0518 0.163844 +158.0123 0.706934 +158.0358 0.133285 +159.0436 0.151679 +159.0565 0.350158 +159.0672 0.163116 +160.0401 0.152945 +160.0516 1.47399 +161.0354 0.294343 +161.0468 0.572775 +162.0436 0.530188 +170.0357 0.353014 +171.0438 0.317447 +171.0676 0.486519 +172.0152 5.830243 +172.0516 9.228364 +173.0225 0.365805 +173.0357 0.704868 +173.0467 0.156939 +173.0593 1.275361 +174.0305 0.135197 +174.0547 1.420332 +174.067 0.982021 +175.0623 0.140194 +184.0517 0.113534 +185.0469 1.253792 +185.0596 0.281237 +185.0832 0.372884 +186.0547 9.79702 +186.0668 1.124777 +187.0392 0.925089 +187.0625 11.288669 +188.034 0.442736 +188.0464 1.047845 +188.0705 1.932949 +189.042 3.131473 +199.0386 0.121052 +199.0626 1.356011 +200.0344 0.118633 +200.0701 0.471258 +201.0415 0.186892 +201.0545 1.317834 +201.0783 2.834073 +202.0496 1.51339 +202.0621 0.456153 +203.0574 0.168388 +204.0654 0.37511 +211.0629 0.104492 +213.0419 2.843055 +213.0544 0.576171 +213.0783 2.958603 +214.0497 17.029787 +215.0575 19.247267 +216.0651 1.00566 +216.0771 0.153335 +217.0729 0.408286 +227.0573 0.282933 +227.0944 0.154256 +228.0651 0.891796 +228.0894 0.11373 +229.073 3.553231 +229.0966 1.415728 +230.0814 0.652189 +230.1047 3.767177 +233.0681 0.950365 +241.073 1.697973 +242.0806 0.275843 +247.0839 0.126372 +256.0844 0.104 +257.0917 0.437771 +258.0995 3.481765 +276.1093 0.161684 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04696000002013534 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1813 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +173.0969 0.501191 +269.1547 1.410537 +292.1709 20.390864 +310.1814 100 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007099999947968172 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.1783 +# NumPeaks = 107 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +59.0138 1.824857 +65.9986 0.829963 +67.0302 2.476724 +68.0142 0.141419 +81.0346 0.274183 +81.0459 0.544456 +85.0295 0.222009 +90.0347 0.168627 +91.0189 0.153537 +92.0506 3.771961 +93.0346 1.262656 +106.0425 0.673075 +107.0378 1.195578 +108.0218 3.636459 +108.0455 63.294494 +109.0295 100 +110.0724 0.734615 +112.0404 0.20387 +118.0299 29.934615 +119.025 0.818411 +120.0455 12.748566 +121.0295 1.522163 +132.0454 1.601159 +133.0295 0.2637 +133.0404 0.29835 +134.0248 8.003946 +134.0612 19.857863 +135.0452 39.636151 +136.0762 0.189766 +144.0202 1.114574 +147.0201 2.517953 +148.0404 6.330178 +149.0243 0.33662 +150.056 12.728317 +160.0404 1.656796 +160.0767 1.356639 +162.0307 0.576822 +162.0435 3.054071 +172.0152 5.720506 +172.0515 0.513634 +173.0228 0.637294 +173.0352 0.211677 +177.1033 4.404827 +178.0509 17.97228 +186.055 0.272211 +186.067 0.194939 +187.0388 20.573388 +187.0621 2.997931 +188.0468 1.064483 +188.0705 0.174062 +189.0419 4.484064 +192.0668 1.627491 +199.0627 0.602796 +201.054 0.20576 +201.0782 1.54766 +202.0498 0.556842 +202.0623 5.819634 +203.0581 0.280259 +203.0699 1.340114 +204.0652 14.61288 +213.0415 0.554553 +213.0545 0.249272 +213.0784 1.306982 +214.0497 10.775254 +215.0575 36.839146 +216.0652 4.02775 +216.0777 2.293869 +217.0732 4.656064 +219.0888 4.497658 +227.0583 0.270997 +227.0934 0.293577 +228.0652 1.277215 +228.0778 0.899056 +229.073 39.562983 +230.0808 54.30882 +231.0886 9.939698 +233.0679 0.240465 +241.0731 11.4287 +242.0808 3.543773 +243.0887 1.589627 +244.0964 5.082412 +244.1204 0.302322 +245.1043 8.15569 +247.0831 0.179014 +255.0884 0.745719 +256.0965 6.219311 +257.0918 4.278449 +257.1044 1.52846 +258.0995 32.563186 +259.0836 0.163117 +271.0834 0.630025 +271.1195 0.976686 +272.1154 6.141708 +273.1232 21.370074 +276.1098 0.562312 +281.0678 0.327689 +288.1465 3.34751 +295.0957 0.279052 +296.0915 1.35706 +308.0911 0.20478 +312.1099 1.090442 +323.1155 0.229023 +380.1728 0.680509 +392.1363 1.51148 +420.1314 12.448471 +435.1542 0.671647 +438.1431 0.332758 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013339999981099027 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1102 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +64.0067 0.792825 +65.0145 8.117248 +65.9985 2.722702 +66.0097 11.434315 +67.0301 0.778854 +68.0255 0.139571 +69.0095 0.153634 +71.0251 0.306867 +78.0098 3.071082 +79.0176 1.010231 +80.0254 0.615153 +81.0095 0.328203 +82.0173 0.523952 +82.0411 4.876347 +90.0098 1.717303 +92.0254 0.160915 +96.0204 0.152716 +96.0455 0.175913 +105.0207 0.716407 +106.0285 26.799324 +107.0126 4.133081 +107.0364 14.887718 +108.0204 35.684693 +110.036 0.312319 +119.0363 0.779344 +119.0618 0.283857 +121.0156 0.44153 +125.0469 3.072111 +126.0309 20.409535 +131.0241 0.136801 +132.0315 0.415365 +133.0156 100 +149.0342 6.58245 +150.042 25.343806 +151.0259 1.251768 +162.0422 1.182173 +210.0883 0.401035 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1648 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +56.0495 1.174606 +57.0573 1.0027 +58.0526 1.076357 +58.0651 3.45006 +68.0494 0.101578 +69.0573 0.509854 +70.0651 38.763132 +71.0603 6.609407 +71.0729 16.866492 +72.0807 93.022097 +73.0759 1.759055 +74.06 3.945982 +85.076 6.42762 +86.0838 6.172039 +88.0756 1.257219 +91.0542 0.359729 +106.0652 0.178628 +115.0541 1.129704 +117.0697 0.976635 +118.065 1.021764 +120.0806 0.15418 +129.0698 0.376875 +130.065 0.330096 +132.0807 0.666901 +136.0758 0.113925 +144.0807 3.880312 +145.0885 0.542107 +146.0966 0.361895 +158.0964 24.10819 +159.0918 0.130881 +160.1119 0.169684 +165.0692 0.326553 +167.0855 0.339196 +170.0964 0.721388 +172.1119 0.309837 +178.0775 2.867122 +179.0854 9.41166 +180.0933 0.937738 +186.1153 0.136632 +191.0855 44.816418 +192.0806 4.095971 +192.0932 1.257119 +193.0886 40.565782 +194.0964 1.819595 +195.0803 0.408603 +203.0854 0.429698 +204.0808 0.379966 +205.0884 1.553195 +206.0965 2.736393 +207.1043 2.758608 +208.1121 17.642007 +217.0885 0.615848 +218.0964 2.71461 +219.1043 1.825044 +220.1121 96.256454 +221.1198 14.678629 +222.1277 0.51622 +224.1069 1.181892 +232.112 2.052861 +233.1069 0.448802 +233.1197 0.542858 +234.1278 1.423876 +235.123 3.064529 +236.1307 0.564705 +238.1222 0.15283 +247.1227 0.91082 +248.1308 18.451522 +249.1385 9.458447 +261.1385 1.748287 +262.1463 1.294462 +263.1542 100 +264.162 30.024662 +266.1407 0.387961 +281.1647 2.544197 + +# SampleName = Methsuximide +# InChI = InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3 +# InChIKey = AJXPJJZHWIXJCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1019 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000010100010011001000000000001011100111000110000100001000110000011000111000111011111111000000000000000000000000000 +53.0023 0.604533 +53.9975 0.209645 +56.0496 0.520766 +58.0288 54.678227 +67.9893 0.183501 +69.0335 42.617472 +77.0385 0.749063 +79.0542 31.163072 +80.0495 0.195492 +90.0464 0.155299 +91.0542 76.356356 +95.0492 1.276702 +98.06 1.840482 +103.0543 1.647648 +105.0334 0.791481 +105.0448 0.528298 +105.0699 0.232493 +107.0491 0.298385 +115.0542 1.478016 +117.0699 8.507157 +119.0855 100 +120.0806 0.222476 +121.0648 6.707882 +126.055 16.653659 +128.0619 0.285802 +129.0699 4.850199 +134.0964 9.299525 +143.0731 1.647375 +144.0808 0.84879 +145.0649 22.629856 +147.0681 0.53962 +147.0805 2.215745 +148.1121 0.150454 +155.0602 0.234777 +158.0965 6.076827 +160.0753 0.141334 +160.1125 0.476589 +162.0914 1.707626 +171.0677 1.207563 +173.06 0.562667 +176.1071 0.236951 +186.0914 2.900206 +189.0786 0.277942 +204.102 4.147748 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007099999947968172 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.1783 +# NumPeaks = 122 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +59.0139 0.580956 +65.9985 0.663193 +67.0302 5.860304 +70.0299 0.15524 +81.0347 0.561016 +81.0459 1.801258 +85.0295 0.118009 +90.0349 0.630412 +91.019 0.214542 +92.0506 5.960314 +93.0346 1.582604 +106.0284 0.215866 +107.0378 1.454224 +108.0218 5.407564 +108.0456 36.1384 +109.0295 100 +110.0725 0.678479 +118.03 14.99177 +119.025 3.152958 +120.0455 6.648409 +121.0296 0.945485 +132.0454 0.973478 +133.041 0.148911 +134.0248 6.40244 +134.0611 5.678464 +135.0452 18.38682 +144.0202 2.546436 +145.0282 0.9476 +145.0405 0.612105 +146.036 0.474764 +147.02 6.593917 +148.0277 0.697407 +148.0404 1.495531 +148.0771 0.113442 +150.056 1.491177 +158.0122 0.109982 +158.0361 0.141826 +160.0404 0.420528 +160.0517 0.219465 +160.0767 0.13323 +161.0358 0.159147 +161.0468 0.202899 +162.0311 0.213492 +162.0434 1.536357 +171.0434 0.160055 +171.0677 0.515485 +172.0153 7.27612 +172.0516 4.050893 +173.0231 0.758988 +173.0355 0.490844 +173.0598 0.328692 +174.0308 0.161275 +174.0545 0.550892 +174.0673 0.389344 +175.0626 0.10621 +177.1033 0.427704 +178.0508 1.467378 +185.0471 0.45281 +185.0832 0.156807 +186.0308 0.378478 +186.0548 3.540483 +186.0672 1.3519 +187.0389 5.669912 +187.0625 7.701293 +188.0341 0.385932 +188.0466 1.57433 +188.0703 1.890945 +189.0419 6.238786 +199.0383 0.10657 +199.0627 1.092911 +200.0341 0.108919 +200.0701 0.205981 +201.0415 0.190696 +201.0546 1.233118 +201.0782 3.619699 +202.0498 1.66347 +202.0622 1.483284 +203.0577 0.17762 +203.07 0.543547 +204.0653 3.857054 +213.0419 1.463588 +213.0547 0.63919 +213.0783 4.150582 +214.0497 24.815733 +215.0575 43.023613 +216.0653 4.234022 +216.0777 1.528225 +217.073 1.705819 +220.0609 0.146996 +227.0579 0.389922 +227.0941 0.207917 +228.0653 1.057938 +228.0771 0.211816 +229.073 16.868388 +229.0964 1.405341 +230.0809 8.419004 +230.1046 4.708889 +231.0886 1.616996 +233.0677 1.476768 +240.065 0.141813 +241.0731 7.464537 +242.0812 1.47208 +243.0885 0.636763 +244.0968 0.32689 +244.12 0.122641 +245.1039 0.15514 +247.0836 0.21864 +255.089 0.382719 +256.0841 0.147556 +256.0965 0.492176 +257.092 2.183895 +257.1045 0.3582 +258.0995 15.316268 +259.0834 0.199009 +261.0873 0.434598 +272.1157 0.762747 +273.1231 1.333506 +276.1104 0.892083 +284.1152 0.215975 +308.0919 0.111953 +312.1101 0.540365 +420.1323 0.455723 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.2064 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +53.0024 0.12324 +55.0543 0.107945 +57.0699 4.078916 +67.0542 1.662102 +67.9893 0.298261 +69.0699 100 +79.0543 0.270876 +81.07 0.221574 +83.0855 27.535257 +91.0542 0.318027 +93.0698 1.037183 +95.0491 0.125929 +103.0543 3.932813 +107.0492 0.877038 +120.0808 58.917138 +125.1325 1.120729 +131.0492 1.170426 +149.0598 0.231421 +166.0863 0.578366 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.2064 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +53.0023 0.972087 +53.0388 0.337886 +53.9975 0.127107 +55.0543 1.202505 +57.0699 4.084706 +67.0543 2.294132 +67.9893 0.314273 +69.0699 100 +77.0385 0.124411 +79.0543 1.286021 +81.0699 0.39132 +83.0856 23.74162 +91.0542 1.458145 +93.0699 2.80867 +95.0491 0.594317 +103.0543 13.243513 +105.0448 0.15217 +107.0491 1.173611 +107.0856 0.10353 +118.0652 0.101891 +119.073 0.259039 +120.0808 56.87361 +131.0493 0.504007 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.1267 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +65.0387 0.642867 +66.0465 0.77569 +68.0496 0.214485 +77.0386 0.516169 +78.034 0.426281 +78.0464 0.100178 +79.0544 6.341019 +80.0496 0.748652 +80.0622 0.100173 +81.0337 0.207213 +91.0417 0.414865 +91.0544 4.595768 +92.0496 1.783691 +92.0622 0.255948 +93.0575 2.914223 +93.07 0.299343 +95.0493 2.735205 +96.0446 2.985835 +98.0603 0.19481 +103.0543 0.158165 +104.0496 1.655336 +105.045 0.984281 +105.0575 0.30294 +105.0701 0.173277 +106.0653 7.61229 +107.0731 1.452053 +108.0445 0.327912 +108.081 0.391422 +109.0524 1.1058 +110.0603 0.327581 +117.0574 0.624508 +118.0654 14.133876 +119.0731 100 +120.0809 7.2825 +121.0888 0.769712 +122.0602 0.516494 +123.068 0.40364 +124.0759 1.616614 +125.0474 0.105446 +126.055 0.106239 +132.081 0.252001 +134.0967 66.315175 +135.1044 0.862538 +139.063 0.545565 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04935200001909834 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.9415 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +65.9986 0.628352 +77.9656 0.385136 +79.0063 0.173435 +90.0223 0.665635 +91.0064 0.128073 +106.0171 0.148738 +118.0174 1.98466 +119.0013 1.292993 +119.0251 0.27269 +120.0091 0.741079 +125.999 0.191553 +126.983 0.690556 +134.0121 0.135908 +142.9779 0.108783 +146.0123 0.115793 +146.036 0.291407 +147.0201 0.196349 +149.9983 0.155046 +151.0068 0.457787 +152.9862 0.504483 +154.978 0.9813 +166.0182 0.169346 +170.9729 0.151574 +178.9918 0.302852 +181.9792 1.160192 +182.987 1.805643 +192.9948 0.22619 +209.9975 0.204175 +210.9818 0.315745 +213.9611 39.255233 +214.9689 20.116404 +216.9483 0.252273 +229.9558 1.899416 +229.9795 0.900634 +257.9646 0.347789 +293.9416 100 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04935200001909834 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.9415 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0035 0.113029 +63.0115 0.178154 +63.9625 0.124734 +65.9986 1.878606 +67.0064 0.132717 +77.9655 1.265866 +79.0064 0.357627 +81.9757 0.120905 +82.9836 0.167099 +89.9985 0.182935 +90.0224 1.689404 +91.0064 0.452953 +93.0095 0.265476 +95.0013 0.154526 +98.9313 0.158744 +106.0173 0.230373 +113.0146 0.134219 +114.0223 0.607573 +115.0302 0.618365 +118.0174 5.144607 +119.0013 3.279529 +119.0251 0.962347 +120.0091 1.66699 +121.9944 0.117306 +122.9785 0.111593 +122.9882 0.167887 +125.9991 0.446095 +126.9831 2.157672 +129.0333 0.169881 +130.0172 0.35272 +134.0122 0.52158 +134.9963 0.14239 +137.999 0.16499 +138.983 0.202034 +142.9778 0.35201 +146.0121 0.426148 +146.036 1.062019 +147.0201 0.4445 +148.9911 0.347056 +149.999 0.631627 +151.0069 3.549813 +152.9861 1.061293 +154.9781 2.656423 +162.95 0.12451 +165.9841 0.103417 +165.994 0.213753 +167.0014 0.10213 +170.9731 0.294116 +172.9883 0.120353 +177.9843 0.391781 +178.9921 5.547419 +180.9811 0.264174 +181.9792 2.877331 +182.987 4.639457 +185.9738 0.211236 +192.9951 1.013839 +201.9615 0.256874 +209.9741 0.115706 +209.9979 0.287753 +210.982 0.744382 +213.961 100 +214.9689 30.775249 +216.9479 1.13859 +229.9558 4.479541 +229.9793 0.972686 +257.9644 0.213335 +293.9418 22.224391 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01772399997435059 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1918 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +72.0091 18.847306 +91.0553 100 +103.0553 10.799548 +118.0664 4.03977 +119.0502 0.595175 +131.0501 1.133385 +135.0449 0.459466 +146.0611 0.429428 +147.0451 59.752541 +148.1131 1.656191 +150.1287 0.382914 +164.0717 30.885785 +166.1235 4.733231 +167.1441 0.705373 +168.1393 56.117875 +169.1232 0.566577 +180.1395 0.720804 +194.1553 2.222036 +243.1758 1.210352 +270.1863 4.576438 + +# SampleName = Methsuximide +# InChI = InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3 +# InChIKey = AJXPJJZHWIXJCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1019 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000010100010011001000000000001011100111000110000100001000110000011000111000111011111111000000000000000000000000000 +53.0023 0.899524 +53.9976 0.160597 +56.0496 1.649529 +58.0288 55.936322 +65.0386 0.952926 +67.0179 0.224329 +69.0335 22.408289 +77.0386 1.052867 +79.0543 22.578886 +80.0495 0.735966 +85.0285 0.161605 +91.0542 100 +95.0492 2.312161 +97.0286 0.150751 +98.0601 1.51368 +103.0543 3.104005 +105.0336 2.659765 +105.0447 1.23624 +105.0698 0.272233 +107.0493 0.529175 +115.0542 4.97104 +117.0699 11.15101 +118.0653 0.245378 +119.0856 34.656404 +120.0806 0.48762 +121.0648 4.479069 +126.055 5.884722 +127.0542 0.196831 +128.0621 1.734454 +129.0699 3.742342 +131.0494 0.226641 +134.0965 9.82964 +143.0733 2.429687 +144.081 0.768285 +145.0649 10.972557 +145.0888 0.629203 +147.0678 1.027525 +147.0803 0.504791 +155.0606 0.605857 +157.0889 0.200924 +158.0966 4.018485 +160.0756 0.242924 +162.0914 0.656584 +171.0679 1.127038 +175.0633 0.152914 +186.0916 0.823824 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.2064 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +53.0023 2.68345 +53.0387 1.18699 +53.9976 0.526404 +55.0543 8.346911 +57.07 4.952224 +65.0384 0.167072 +67.0542 3.224373 +67.9893 1.016962 +69.0699 100 +77.0385 0.887149 +78.0086 0.15519 +79.0543 3.333511 +80.0494 0.205311 +81.0699 0.542979 +83.0855 19.229836 +91.0542 4.368345 +93.0699 6.338437 +95.0492 2.830478 +102.0465 0.518951 +103.0543 36.266866 +105.0447 1.249761 +107.0492 1.060983 +118.0651 0.655487 +119.0732 0.211286 +120.0808 54.153707 +131.049 0.179584 + +# SampleName = Meptazinol +# InChI = InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 +# InChIKey = JLICHNCFTLFZJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010001000000001000000000110000001000000100000001001111110100110001111000000011100011001111011011110111111000000000000000000000000000 +67.0541 0.138612 +83.0854 0.293345 +84.0806 0.159046 +86.0963 0.113929 +95.0854 0.417486 +98.0963 0.102207 +107.049 5.023059 +109.1011 0.549343 +121.0647 1.068814 +126.1276 0.736342 +133.0646 0.82671 +135.0803 0.547158 +140.1431 0.147803 +147.0803 0.933988 +161.096 0.84031 +203.143 0.286482 +234.1851 100 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0013520000265998533 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9561 +# NumPeaks = 160 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0151 5.112232 +51.0103 0.70852 +51.023 2.526692 +52.0182 17.52957 +53.0022 3.170692 +53.9975 0.268415 +54.0338 2.012994 +55.0179 2.461634 +55.029 0.3585 +56.0495 1.782174 +57.9872 0.358097 +58.9825 0.20405 +59.9665 0.216918 +59.9903 0.33498 +60.984 2.342163 +61.0072 4.063634 +61.9792 12.602298 +62.0151 28.116327 +62.9632 2.391955 +63.0229 47.834856 +63.9852 12.839153 +63.9948 1.721499 +64.0182 14.55007 +65.0022 0.722763 +65.026 10.667009 +66.0338 16.254137 +67.0178 0.349224 +67.0291 0.750554 +67.0416 6.361735 +68.0131 6.870376 +68.9793 12.576371 +69.9746 1.421834 +69.9871 2.246262 +70.995 0.84172 +71.9902 2.159043 +72.9839 52.798937 +73.9792 3.464369 +74.015 2.203994 +74.987 0.711601 +74.9995 4.865038 +75.0103 1.831049 +75.0229 0.314242 +76.0181 36.665326 +77.0021 13.29662 +77.026 1.022536 +78.0338 28.321024 +78.9403 6.845133 +79.0178 2.082064 +79.029 1.631302 +79.0416 3.519851 +79.98 1.899487 +80.0131 2.595491 +80.0494 1.24497 +80.9793 1.545117 +81.0335 4.027598 +81.9872 1.210592 +82.0288 1.840648 +82.0526 0.755625 +82.9824 0.209777 +83.9903 0.802795 +84.9742 0.661616 +84.9839 10.817174 +85.9792 24.192895 +86.9633 1.565125 +86.9996 9.008184 +87.9949 6.015147 +88.0182 7.471355 +89.026 96.741316 +90.0105 3.75886 +90.0339 67.697505 +91.0178 1.556004 +91.0291 2.998656 +91.0418 0.679432 +91.9481 0.390148 +92.0131 3.806546 +92.0369 1.928607 +92.9793 1.335481 +93.0447 11.013203 +94.0288 3.600899 +94.0526 0.66753 +95.0366 0.21674 +95.9664 1.806391 +95.9759 0.197392 +95.9902 3.318526 +96.0444 1.052977 +96.984 91.154717 +97.9792 54.484325 +97.9917 3.810437 +98.9871 0.375984 +98.9995 2.11772 +99.9948 25.05607 +101.0027 3.900128 +102.0105 11.45653 +102.9404 5.580605 +103.0291 0.995336 +104.9561 19.671162 +105.0447 4.597331 +105.9746 1.706089 +106.0288 1.952057 +106.0524 1.613382 +106.9824 68.198252 +107.9775 0.26672 +107.9902 4.32126 +108.0443 3.607604 +108.9745 0.238311 +108.984 0.611462 +108.9981 0.749715 +109.9794 0.189919 +110.9632 5.011907 +111.0314 0.278018 +111.9948 15.799025 +112.9789 2.256053 +112.9901 6.246608 +113.0029 0.774308 +113.9741 5.403848 +114.0105 7.009191 +114.9946 1.009355 +115.0057 0.222611 +115.9899 0.305528 +116.0368 2.761997 +117.0447 100 +117.9747 0.27004 +118.0054 0.777524 +118.0287 3.576588 +118.0525 0.783415 +119.0241 0.264304 +120.0081 0.695428 +121.0393 0.251699 +123.9949 17.49847 +124.0089 1.821061 +124.0392 0.887144 +125.0027 15.683523 +125.9979 0.333514 +126.9823 0.169859 +127.0057 2.705289 +127.9897 3.970346 +129.0214 10.423603 +130.0054 6.796548 +131.0009 0.161525 +131.9668 1.00906 +131.9847 3.397186 +133.0394 0.169546 +134.0474 0.295507 +139.0056 1.896233 +139.9898 3.032023 +141.9512 1.099202 +142.0055 5.940884 +142.9591 0.224957 +143.9671 0.344621 +144.9922 0.159216 +145.0163 1.765425 +151.0058 0.973586 +152.001 0.271397 +152.0137 1.255023 +155.0007 3.559253 +155.9847 9.507643 +157.0167 0.187381 +173.0113 4.516662 +173.9953 2.654236 +184.004 0.196778 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04696000002013534 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1813 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +64.0193 6.609645 +66.035 24.014256 +69.0347 2.340981 +78.0351 2.55403 +80.0507 7.548313 +91.0555 3.105853 +92.0506 2.983826 +93.0347 7.676882 +95.0503 2.34923 +106.0663 5.730141 +107.0504 2.63339 +109.066 6.392614 +115.0553 2.508804 +116.0508 2.703079 +117.0712 6.11272 +119.0504 11.698363 +121.0294 2.397586 +129.0712 7.621131 +130.0424 7.291459 +130.0663 15.59412 +131.0501 1.567007 +131.0867 23.015002 +132.0583 1.868803 +132.082 28.627098 +143.0503 34.172351 +143.0868 2.371417 +145.066 31.184542 +145.1024 6.12808 +155.0867 10.89822 +156.0582 9.488796 +157.0659 41.852931 +158.0736 8.00826 +159.0816 27.723702 +161.0972 7.323602 +169.0659 19.551886 +171.0817 66.118636 +172.0891 1.687611 +173.0972 100 +183.0819 1.972056 +195.0818 6.716881 +197.097 9.841792 +209.0972 6.231902 +211.1127 5.980737 +223.1133 7.557984 +225.1288 6.49416 +235.1128 1.987416 +237.1292 1.72146 +253.1238 2.379666 +272.1072 1.73426 +274.124 25.484267 +276.1392 7.355459 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014867999993839476 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0201 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +65.0033 0.280102 +65.0397 2.194196 +65.9985 0.268407 +68.9958 100 +76.0192 0.102068 +90.0349 0.316048 +91.019 0.420607 +116.0144 0.539758 +120.9907 0.496745 +138.0349 0.362125 +147.996 0.134411 +151.9906 0.282812 +152.0506 0.149935 +162.0351 0.455267 +164.0506 0.341694 +166.0298 0.394351 +174.0114 0.151166 +174.0346 0.429381 +179.0374 0.255118 +180.0455 0.533872 +198.0119 0.913362 +202.0063 0.131487 +206.0225 0.753508 +208.0405 0.693572 +215.0143 0.290381 +218.0012 0.102192 +221.9929 1.295094 +241.9989 0.145427 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +53.0023 0.209085 +54.0339 2.511228 +56.0495 3.792429 +57.0574 0.198787 +58.0652 1.039051 +68.0494 3.553237 +69.0335 2.904717 +70.0287 1.438841 +71.0491 0.123685 +81.0335 0.942661 +81.0447 2.907271 +82.0287 11.416788 +83.0605 0.12397 +84.0444 25.376784 +109.0397 22.982226 +110.0236 77.070989 +127.0502 100 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04696000002013534 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1813 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +57.0346 0.200099 +64.0193 0.276204 +66.035 5.3384 +69.0347 0.3162 +80.0506 3.118523 +92.0506 0.506624 +93.0347 0.329802 +95.0506 0.256733 +106.0664 2.159195 +109.0659 2.334277 +117.0712 1.377905 +118.0666 0.968395 +119.0504 0.475535 +130.0172 0.284503 +130.0663 3.015579 +131.0505 0.304906 +131.0866 3.710684 +132.082 17.180294 +141.0713 0.257016 +143.0502 1.037659 +144.0816 0.304987 +145.0659 3.843787 +147.0819 2.370751 +155.0868 1.951607 +157.0659 1.598447 +158.0737 1.006853 +159.0816 8.842832 +161.0973 4.555855 +171.0817 9.139884 +172.0895 0.290413 +173.0972 100 +184.0894 2.491669 +197.0976 1.228124 +199.1129 1.60452 +209.0977 0.406069 +211.113 2.499037 +212.1208 0.852295 +213.1286 3.579241 +223.113 1.58351 +225.1287 4.197433 +227.1446 1.736732 +235.1125 0.494885 +237.1289 0.507191 +239.1442 0.371538 +249.1283 1.657145 +251.1445 1.38592 +260.1084 0.357248 +262.1241 3.134796 +263.1315 1.330866 +264.1396 1.523759 +265.1605 0.428779 +267.1396 0.459828 +269.1549 4.644914 +274.1241 3.774524 +275.132 1.034016 +276.1394 6.574661 +290.1553 6.767311 +292.1709 55.297595 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 173 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +54.0338 2.965932 +55.0178 0.425372 +55.0416 0.485757 +56.0495 3.978801 +58.0651 0.89868 +65.0384 0.392102 +68.0369 2.875357 +68.0494 0.48053 +69.0447 8.734553 +70.0651 11.326852 +71.0603 9.816066 +79.0542 1.186923 +80.0495 0.391523 +81.0447 45.897943 +82.0525 100 +83.0603 2.694773 +84.0682 0.261001 +86.06 5.794547 +91.0542 0.809191 +94.0652 0.332295 +95.049 0.237098 +95.0603 0.676808 +98.9996 0.219248 +103.0541 0.685625 +104.0495 0.224254 +105.0699 0.996386 +106.0651 0.639167 +107.0491 2.120542 +107.0604 0.841818 +108.0444 0.250975 +109.0396 0.927685 +109.0523 0.469717 +109.076 0.837577 +111.0553 0.361245 +112.0757 26.763121 +113.0708 0.437569 +114.0423 0.230302 +115.0542 0.664321 +117.0573 0.879661 +117.0699 1.617726 +118.0651 2.539843 +119.0493 0.287852 +119.073 0.817255 +119.0856 0.273555 +120.0444 10.142587 +120.0808 4.608639 +121.0395 0.214593 +121.0649 0.288043 +121.076 0.28079 +122.06 10.592158 +122.9994 0.497002 +123.0918 0.258247 +125.0154 0.757617 +126.9943 0.206447 +127.0502 3.865005 +128.0622 0.394993 +129.0698 1.480677 +130.0651 2.804251 +131.0493 0.792666 +131.0729 1.607495 +132.057 1.300476 +132.0808 2.296783 +133.0523 0.938502 +133.0649 0.447121 +134.06 9.987626 +135.0678 15.779231 +136.0757 12.23336 +138.0231 0.28148 +139.0308 0.779701 +143.073 0.69994 +144.0808 5.587049 +145.0648 0.963898 +145.0886 2.2055 +145.9687 0.526576 +146.06 3.609061 +146.0964 7.98203 +146.9762 0.503538 +147.0679 0.679404 +147.0804 0.20906 +148.0757 21.835326 +149.0152 1.591162 +150.0231 2.625887 +151.031 1.175432 +154.0651 0.320198 +155.0603 0.443824 +156.0808 1.487217 +157.0646 0.131393 +157.0887 0.571412 +157.9685 2.284725 +158.0602 0.252071 +158.0965 3.244478 +158.9763 15.847331 +159.0678 1.077007 +159.9842 0.316576 +160.0757 2.666523 +161.0835 0.780649 +161.1074 0.317447 +162.0789 0.309557 +162.0913 1.500774 +162.1153 0.129336 +163.0308 1.721172 +163.0863 0.578066 +163.123 1.690589 +164.0707 0.447438 +167.0259 3.56158 +167.0815 15.352134 +169.9684 12.171679 +170.9761 0.897864 +171.0678 0.361634 +171.9838 0.25524 +172.0757 2.139486 +172.1122 0.814838 +172.9556 11.273415 +173.0836 0.949034 +174.0914 15.912533 +174.9711 1.093695 +175.0867 0.36338 +175.1233 0.249886 +176.0706 0.258619 +176.0944 0.838516 +176.1068 0.424202 +177.1022 17.926887 +178.0861 0.762593 +178.11 1.376851 +179.1177 0.113835 +184.9919 6.770319 +185.9634 20.781198 +186.9712 2.376974 +187.1231 0.360102 +188.1069 0.694675 +189.1385 1.242747 +190.0864 0.71857 +191.0941 0.308741 +191.1178 0.350566 +192.1018 3.312642 +200.1071 1.238169 +202.9662 1.308689 +203.037 5.379927 +204.1023 0.527137 +205.0291 0.623928 +205.0528 0.20722 +205.0973 0.233005 +205.1339 0.471268 +209.0365 0.402743 +212.003 0.204019 +213.995 0.119316 +215.118 0.530092 +216.1021 1.669628 +216.1252 0.384301 +217.1336 2.502813 +218.1177 0.57758 +219.1129 2.773202 +220.1206 0.573022 +226.006 0.107835 +229.0525 0.135686 +233.0478 0.786603 +234.1123 0.404557 +235.1439 0.433771 +236.999 0.183341 +238.0059 1.758586 +239.0136 0.779306 +244.0052 2.528919 +247.0633 2.059933 +252.9932 0.524097 +254.0009 0.298587 +255.0086 14.51801 +267.0087 10.631455 +269.0249 0.114 +271.0034 0.266453 +281.0244 1.780862 +311.0346 0.767053 +378.0658 1.740069 +489.1449 0.127037 + +# SampleName = Nodularin +# InChI = InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 +# InChIKey = IXBQSRWSVIBXNC-YBOPQVMDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01611999994111102 +# MSLevel = MS2 +# IonizedPrecursorMass = 825.4505 +# NumPeaks = 243 +# MolecularFingerPrint = 000000000000000000000000100000000000000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001100011000111111111011111111111111111111000000000000000000000000000 +58.0652 0.167165 +59.0478 0.201634 +60.0557 2.407563 +65.0386 0.186929 +67.0542 0.131501 +68.0493 0.806617 +69.0335 1.912755 +70.0651 81.592212 +71.0491 0.531353 +72.0807 1.074205 +74.0599 0.105548 +77.0385 0.530374 +79.0542 3.0496 +80.0493 0.104779 +81.0697 0.314684 +82.0651 0.277732 +83.049 0.608804 +84.0444 7.966831 +85.0284 0.181311 +85.0762 0.20542 +86.0601 0.594252 +87.0791 1.23407 +91.0542 9.023445 +93.0698 9.550891 +94.0652 0.425041 +95.0491 2.318256 +95.0604 1.414847 +95.0855 1.242488 +96.0445 0.539384 +96.0808 0.673729 +97.076 3.077241 +98.0601 2.989898 +100.0756 0.441706 +100.0871 0.16485 +102.0549 0.167812 +103.0542 26.046527 +105.0699 24.975057 +107.0855 40.632617 +108.0806 0.247792 +109.0649 0.971632 +109.0763 0.123385 +110.0599 0.201372 +110.0964 0.21327 +112.0869 18.828648 +113.0232 0.4517 +113.0709 5.92928 +114.0549 0.244332 +114.1026 3.724665 +115.0542 2.999777 +115.0866 13.707854 +116.0705 4.265921 +117.0699 12.038435 +119.0855 1.59427 +120.0569 0.772856 +120.0808 2.886953 +121.0647 0.236993 +121.101 0.967512 +122.0964 0.186181 +124.0757 2.832169 +124.0871 0.154328 +124.112 1.2353 +125.0709 3.874197 +126.055 1.184483 +126.0661 0.501867 +126.0913 1.466992 +127.0865 1.411987 +127.0978 0.153513 +127.123 0.256075 +128.0818 0.150906 +129.0698 0.606902 +129.1134 0.126193 +130.0499 3.50015 +130.0975 2.01802 +131.0856 2.277557 +132.0808 0.237291 +132.1132 0.171671 +133.0646 0.208684 +133.1012 1.384823 +135.0804 100 +135.1167 33.612061 +136.0756 1.68323 +136.0836 0.190911 +137.1074 0.818856 +138.0661 0.179886 +138.0912 0.845555 +139.0976 2.031472 +139.1229 0.277958 +140.0703 0.653548 +140.0817 4.984224 +141.0656 3.839178 +142.0861 0.253379 +142.0976 0.116851 +143.0857 1.323793 +145.1012 2.445227 +146.0965 0.434639 +146.1087 0.427064 +147.0807 0.202758 +147.0917 0.135098 +147.1166 0.16861 +150.0913 0.427916 +150.1024 0.138903 +151.0864 0.553379 +152.0706 7.103674 +153.0656 0.385036 +153.1022 2.94622 +154.0863 1.093494 +155.0925 0.274108 +155.1177 1.174033 +156.1245 1.270143 +157.1083 10.018102 +158.0922 1.956158 +159.1167 0.648497 +161.0962 1.029766 +162.1027 0.582208 +163.0865 4.259913 +163.1116 16.923768 +164.0705 0.940749 +164.118 0.62745 +165.1022 1.895217 +166.0861 1.253308 +167.086 0.190223 +169.1011 0.189948 +170.081 1.389794 +170.1287 0.158836 +171.0759 0.434656 +171.113 0.965683 +172.0713 0.127446 +172.1119 1.037168 +173.0961 0.47461 +174.1349 8.453612 +175.1188 2.057826 +176.1069 0.124144 +176.1431 0.173506 +178.0972 0.703712 +178.1224 0.209531 +179.0813 0.207402 +180.1131 2.131242 +181.097 16.284937 +182.0811 2.808811 +182.1036 2.278649 +182.1285 1.266293 +183.0875 2.555445 +183.1126 6.711579 +184.0967 0.263576 +186.0912 0.842466 +188.107 0.65257 +190.0976 0.412551 +190.1225 0.449026 +191.0814 0.151217 +192.1131 0.642982 +195.1165 1.25231 +195.1243 0.704526 +196.1077 0.625741 +197.0921 0.142667 +197.107 0.178526 +198.1232 1.938383 +199.1075 2.938458 +200.1139 10.531563 +201.098 3.876143 +201.1268 0.466936 +204.1382 0.446773 +205.1088 0.135307 +205.1338 0.169161 +206.0925 1.169046 +207.0761 0.676779 +207.1241 0.208255 +208.1081 1.980602 +209.092 15.296857 +209.1321 1.214122 +210.076 2.484672 +210.1242 0.218658 +211.1071 0.253665 +212.1506 0.632551 +213.1344 2.413786 +214.1339 0.206161 +217.1336 0.456496 +218.1536 0.907866 +220.1441 0.252533 +223.1184 1.592792 +224.1028 1.114785 +224.1505 0.66046 +225.0871 2.604349 +225.1344 1.642109 +226.1184 5.307964 +226.1586 1.20617 +227.1024 32.818338 +228.0865 1.631847 +228.138 0.551068 +232.1698 0.248731 +237.1238 0.79125 +237.1635 2.049256 +240.1451 0.760614 +241.1294 0.604118 +242.1609 0.576129 +244.1284 1.207388 +245.1131 0.174921 +246.1236 0.24844 +246.1488 1.864447 +248.139 0.251368 +249.1231 0.741281 +250.1298 0.522031 +250.1555 0.485933 +251.1141 0.884672 +252.0976 0.802107 +253.0816 9.500639 +255.1452 0.577365 +257.1727 0.315898 +258.1565 1.098297 +263.1865 0.611973 +267.1345 0.156306 +268.14 1.169033 +269.1242 1.924035 +280.213 1.041117 +282.1849 0.894105 +283.1289 0.853233 +285.1672 1.520359 +286.1506 0.718766 +291.1453 0.236442 +292.1286 1.025759 +293.1132 0.182034 +293.1608 0.32554 +295.1287 0.674944 +295.1762 0.618653 +303.1776 1.009671 +310.1386 0.243106 +319.2133 0.495634 +320.1716 0.644024 +322.1874 1.131072 +323.1715 1.572936 +338.1351 0.7243 +338.1828 0.250065 +339.1185 0.919664 +341.1813 0.154023 +348.167 0.259683 +356.2409 0.134689 +365.1954 0.139487 +366.1771 2.615948 +389.2066 0.561273 +406.2086 0.202766 +409.257 0.242286 +449.216 0.146723 +467.2299 0.138918 +488.3229 0.136505 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1122 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +71.9677 3.142568 +114.9735 5.057902 +117.0348 3.11636 +118.0426 2.921916 +119.0503 16.113528 +121.0299 0.702539 +145.0296 0.827967 +149.0066 4.198021 +150.0145 100 +151.0223 4.937726 +178.0095 24.446535 +193.0203 4.580413 +284.1116 3.274567 +312.1064 14.63142 +355.1123 1.007457 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +53.0023 0.285293 +54.0339 9.145551 +56.0496 10.387387 +57.0574 0.240776 +58.0652 1.464918 +67.0417 0.135022 +68.0495 5.479919 +69.0335 4.724746 +70.0287 2.48525 +71.0491 0.208933 +81.0335 1.078436 +81.0447 7.813043 +82.0288 26.085805 +83.0605 0.248937 +84.0444 40.105712 +96.0443 0.143825 +109.0397 32.94212 +110.0237 100 +127.0502 63.977035 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +51.023 0.28098 +53.0386 6.775444 +55.0417 0.140746 +58.0288 0.154106 +65.0386 0.618372 +68.0495 1.243238 +69.0334 0.283213 +70.0652 10.069383 +78.0339 0.747746 +79.0416 0.33364 +79.0543 0.127349 +80.0495 100 +90.0464 0.132643 +91.0543 1.962562 +92.0496 0.301516 +93.0573 0.343673 +94.0651 0.140059 +95.0491 0.132925 +96.0444 2.342126 +98.0601 10.625886 +103.0543 0.154607 +105.0447 0.141959 +106.0652 0.447948 +110.0602 0.252575 +117.0574 1.487361 +118.0652 1.517943 +120.0809 0.591679 +146.06 0.224613 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1122 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +71.9675 6.123801 +114.9733 0.923487 +117.0347 17.747797 +118.0425 5.300253 +119.0503 23.03725 +121.0294 4.427748 +145.0294 0.898759 +149.0067 15.48846 +150.0145 100 +151.0224 5.237554 +178.0094 5.230219 +193.0204 1.111343 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1122 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +56.9805 1.146388 +71.9675 12.356747 +116.0268 1.606836 +117.0348 100 +118.0425 1.371734 +119.0504 24.528427 +145.0297 4.747577 +147.9989 2.611857 +149.0067 62.293053 +150.0145 28.844113 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1648 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +50.015 0.427428 +51.0229 0.227022 +53.0386 0.839203 +54.0338 0.265036 +56.0495 10.939779 +57.0573 3.678448 +58.0651 5.110881 +62.0151 0.232143 +63.0228 1.556962 +64.0307 0.914887 +65.0386 3.798501 +66.0464 2.151849 +68.0258 0.138272 +70.0651 13.481612 +71.0603 2.427785 +71.0729 1.642735 +72.0807 37.856131 +74.06 0.639287 +75.0227 0.188247 +77.0384 1.132462 +78.0463 0.180219 +79.0542 0.569301 +83.0603 0.190962 +85.076 1.289083 +89.0385 36.564433 +90.0464 30.929914 +91.0542 13.652561 +95.0491 2.504725 +102.0464 0.451373 +103.0542 3.218287 +104.0494 0.48734 +105.0448 1.159887 +105.0699 0.575128 +106.0652 0.253314 +115.0542 31.68421 +116.0494 5.398265 +116.062 0.927177 +117.0572 2.716015 +117.0698 2.404659 +118.065 1.565163 +126.046 0.134408 +127.0541 0.162361 +128.0495 1.526109 +128.0619 1.777276 +129.0446 0.538502 +129.0573 0.247106 +129.07 0.206388 +130.0651 2.902499 +131.0729 0.452257 +132.0807 0.145249 +134.06 0.157905 +139.0542 1.06907 +140.0492 0.846335 +140.0618 0.240473 +141.057 0.145692 +141.0698 0.54584 +142.065 1.64361 +143.073 2.277238 +144.0808 2.621946 +146.06 1.138345 +151.0542 0.622414 +152.062 10.778908 +153.0573 0.225075 +153.0698 0.778778 +154.065 0.506631 +155.0603 0.547296 +156.0803 0.144905 +157.0886 0.12494 +163.0541 1.322546 +164.0621 2.736289 +165.0699 100 +166.0652 3.234342 +166.0775 2.877993 +167.0729 7.615532 +168.057 0.551599 +169.0648 1.49808 +176.0619 4.182576 +177.0575 3.870192 +177.0697 6.317077 +178.0776 62.705039 +179.0604 0.613201 +179.0729 0.680116 +179.0855 4.342013 +180.0804 1.364181 +181.0648 0.249534 +181.0886 0.184313 +189.0698 8.179439 +190.065 14.938366 +190.0775 3.004812 +191.0728 21.446845 +191.0855 8.75615 +192.0807 52.567419 +193.0886 25.083731 +194.0963 0.666699 +196.0524 0.196067 +196.0756 0.221329 +200.0623 0.225387 +201.07 0.128537 +202.0776 7.718168 +203.0729 1.915741 +203.0854 5.267671 +204.0808 33.641746 +204.0927 1.847662 +205.0885 5.48482 +206.0965 2.610524 +210.0915 0.199563 +214.0647 0.13322 +215.0855 0.187396 +216.0808 4.754629 +217.0886 9.53344 +218.0841 2.284985 +218.0964 12.023683 +219.0918 3.18716 +219.1042 9.07804 +220.112 14.374218 +228.081 0.255218 +230.0963 1.10794 +231.0915 1.184702 +231.1034 0.246674 +232.0997 0.983241 +233.1073 3.733812 +245.107 0.258634 +247.1228 0.741435 + +# SampleName = Normianserin +# InChI = InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2 +# InChIKey = ZBILSSSEXRZGKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1543 +# NumPeaks = 121 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100100110000100000010110011000001100000101110010011000001011000101101101101011010011101000000000000000000000000000 +50.0149 0.458637 +51.0228 0.622809 +53.0386 1.927207 +54.0338 0.221908 +56.0494 6.457839 +58.0651 1.17669 +63.0226 0.156066 +65.0385 3.419718 +67.0542 0.155339 +68.0494 0.200856 +71.0603 5.404153 +77.0384 3.807997 +78.0463 1.238476 +79.0541 7.163298 +80.0494 1.214427 +83.0602 0.689979 +84.0681 0.620701 +89.0385 0.238047 +90.0463 0.240795 +91.0542 74.290672 +92.0494 8.152578 +93.0573 6.170216 +93.0699 5.430686 +94.041 0.144749 +94.0651 1.94684 +95.0491 6.075658 +102.0463 0.169629 +103.0542 20.064292 +104.0494 1.920192 +104.0619 0.165017 +105.0447 2.463082 +105.0698 23.785863 +106.0651 14.031022 +107.0728 0.884699 +109.0646 0.760585 +110.0601 0.400759 +115.0542 30.526283 +116.0494 3.695917 +116.062 6.420263 +117.0572 14.31404 +117.0698 15.852037 +118.065 100 +119.0604 1.139374 +119.0729 4.823286 +119.0855 1.342767 +120.0807 71.593887 +127.0541 0.114381 +128.0493 0.688133 +128.062 3.340416 +129.0698 10.84909 +130.0651 33.439345 +131.0604 0.72594 +131.0729 4.229205 +131.0855 1.589195 +132.0807 51.715433 +133.0759 0.199363 +133.0886 0.184639 +134.06 0.545467 +134.0964 1.451091 +141.0697 1.49913 +142.065 0.767031 +143.0728 6.906739 +144.0807 11.290712 +145.0647 0.587888 +145.0759 1.817932 +145.0886 1.33733 +146.0599 0.389183 +146.0963 5.841634 +147.0916 25.040766 +152.0615 0.162358 +153.0696 0.234332 +155.0602 0.788268 +156.0807 1.111295 +157.0884 0.71035 +158.0964 5.580371 +159.0915 1.520909 +160.0994 1.67171 +165.0696 2.246274 +166.0776 5.056734 +167.0728 0.719451 +167.0853 1.339338 +168.0806 0.153287 +177.0694 0.254611 +178.0776 9.081561 +179.0854 8.310673 +180.0807 1.742989 +180.0933 0.158653 +181.0884 0.720841 +181.101 6.089229 +190.0775 0.45612 +191.0723 0.190127 +191.0855 1.954206 +192.0804 1.306027 +192.0931 0.713909 +193.0885 61.294809 +194.0964 5.454677 +196.1119 2.016483 +202.0779 0.856279 +203.0853 0.515169 +204.0808 6.955002 +205.0884 2.432804 +206.0964 9.174129 +207.1042 7.004571 +208.112 66.76563 +210.1273 0.106928 +217.0888 1.933631 +218.0964 8.323254 +219.1041 3.086936 +220.112 2.694466 +221.1074 1.538973 +222.1275 1.818862 +223.1226 0.185118 +230.0971 0.173578 +232.1117 1.647898 +233.1074 0.210518 +233.1188 0.165694 +234.1156 0.243245 +234.1273 1.819117 +235.1229 0.444407 +249.1386 2.792418 +251.1539 0.813622 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +50.0152 0.500679 +51.023 1.496932 +53.0386 21.093784 +54.0339 0.560235 +55.0179 0.242608 +55.0417 0.397884 +58.0288 0.256144 +65.0387 1.638506 +68.0495 1.170315 +69.0336 0.380158 +70.0652 9.498727 +77.0386 0.22763 +78.0339 1.923981 +79.0417 0.88615 +80.0495 100 +89.0386 0.475909 +90.0464 0.642856 +91.0543 2.098059 +92.0496 0.431917 +93.0574 0.50987 +95.0493 0.506466 +96.0445 4.9401 +98.0601 3.717474 +104.0495 0.193759 +105.0448 0.237287 +106.0652 0.29578 +110.0603 0.112028 +117.0574 2.106237 +118.0652 1.093949 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +531.1559 100 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04490000003443129 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.1928 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +344.172 0.368956 +452.193 100 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01772399997435059 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1918 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +72.0091 56.368063 +91.0553 100 +103.0553 14.375527 +116.0505 2.031555 +118.0663 13.192176 +119.0502 1.386128 +147.0451 61.606501 +148.1131 4.636162 +164.0717 13.401268 +166.1235 4.804055 +168.1392 27.004072 +194.1553 1.774868 +270.1872 4.728627 + +# SampleName = Linezolid +# InChI = InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 +# InChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1511 +# NumPeaks = 147 +# MolecularFingerPrint = 000000000000000000000010000000000000000001000000000000001000010000000000001001010010111001010011010100000110111100011111111001111001111011110111111101011111111111111000000000000000000000000000 +56.0495 34.865518 +60.0444 3.571852 +70.0651 0.376372 +72.0443 2.289347 +74.06 0.536523 +84.0443 3.486764 +85.0521 1.626715 +86.0599 3.153519 +88.0756 1.099764 +98.06 6.92582 +116.0705 1.649819 +122.0397 0.434549 +124.0556 6.034319 +125.0507 1.437284 +130.065 1.056668 +131.0604 1.421194 +133.0759 1.406204 +134.0397 0.355303 +135.0478 8.394296 +136.0556 5.217857 +137.0509 2.407693 +137.0634 4.75004 +138.059 0.477488 +138.0712 1.358045 +139.0664 1.514956 +142.0653 1.310315 +143.0603 0.435864 +144.0808 1.490261 +145.0757 0.452869 +147.0916 0.508593 +148.0556 43.739163 +149.051 10.087263 +149.0635 27.895741 +150.0588 2.456178 +150.0712 6.617823 +151.0665 20.703001 +152.0743 8.75171 +153.0821 11.619699 +154.065 0.33806 +154.0899 0.373718 +156.0684 1.198827 +157.0758 2.980909 +158.0837 0.501184 +159.0916 2.666016 +161.0508 1.396502 +161.064 0.814389 +162.0713 21.658693 +163.0665 47.515286 +164.0743 3.170094 +164.0868 1.565316 +165.0822 23.932841 +166.0899 1.173319 +167.0977 3.354306 +168.0687 0.402028 +168.0815 0.349944 +169.0759 32.527296 +170.0837 4.054336 +171.0915 10.622682 +172.0556 5.395935 +173.0635 0.984153 +173.1073 0.459003 +174.0587 21.187095 +175.0669 2.299219 +175.079 0.346979 +176.0744 5.523113 +176.0868 0.474561 +177.0459 4.799608 +177.0822 19.783591 +178.09 2.39761 +179.0614 1.67098 +179.0978 11.686276 +180.0815 1.241097 +180.093 3.316006 +181.0773 3.625284 +181.0895 12.902384 +182.0838 0.515303 +183.0563 0.288893 +185.1073 7.5189 +187.0666 6.940243 +187.0863 0.500907 +187.0993 0.455767 +187.1227 0.618644 +188.0745 2.379867 +189.0822 53.293349 +190.09 17.021906 +191.0978 49.007572 +192.0822 1.099979 +192.1055 4.273646 +194.0846 1.118084 +194.0977 0.424263 +195.0927 100 +196.1005 24.145683 +197.0719 10.24277 +197.1081 14.235544 +198.0798 0.639829 +200.0944 0.547627 +201.082 1.189364 +202.0898 1.29059 +202.1338 0.32996 +203.0978 0.481271 +203.1178 2.71749 +204.1055 0.504094 +205.077 2.994155 +205.1133 2.974397 +206.085 1.912501 +206.1085 0.622814 +207.0923 1.85011 +208.1009 0.367671 +208.1141 0.720173 +208.1243 1.66005 +209.1084 37.745339 +210.112 1.063177 +215.1178 25.856762 +217.1135 9.174893 +221.1084 7.608235 +222.1036 9.921559 +223.0877 3.781756 +223.124 10.420556 +233.1085 2.687017 +234.1035 1.050168 +235.124 81.068601 +236.1189 1.889585 +238.0985 5.051405 +239.0832 0.389216 +239.1185 0.557623 +241.0981 33.620214 +244.1441 2.887701 +246.123 2.087578 +248.1194 0.55169 +249.127 7.104952 +250.0986 5.891865 +250.135 1.125241 +251.1062 2.266097 +251.1427 1.412153 +252.1142 20.294159 +252.1502 1.121845 +253.0983 0.919419 +253.1221 0.962863 +276.151 0.575696 +278.1299 6.879118 +279.1135 2.120281 +280.1091 0.460294 +288.1336 0.314332 +294.1611 8.69698 +296.1403 68.192747 +297.1242 1.549131 +338.1509 21.035294 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012740000045141642 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1503 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +75.024 100 +93.0346 20.718807 +103.0189 3.864274 +119.0136 3.434421 +121.0295 40.513512 +127.1128 20.01431 + +# SampleName = Normianserin +# InChI = InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2 +# InChIKey = ZBILSSSEXRZGKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1543 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100100110000100000010110011000001100000101110010011000001011000101101101101011010011101000000000000000000000000000 +50.015 0.69902 +51.0227 1.041878 +53.0386 3.3916 +54.0337 0.378049 +56.0494 4.356564 +58.0651 0.505109 +63.0227 0.400556 +65.0385 8.825901 +66.0463 0.160585 +67.0542 0.397489 +68.0133 0.463262 +68.0494 0.192678 +71.0603 3.21328 +77.0384 8.017217 +78.0463 2.281113 +79.0541 10.734037 +80.0493 1.198269 +81.0335 0.185145 +83.0603 0.401072 +84.0681 0.507162 +89.0384 1.71351 +90.0464 0.921265 +91.0542 100 +92.0494 9.169296 +92.062 0.677712 +93.0572 6.728271 +93.0698 4.627746 +94.0651 2.743057 +95.049 14.531211 +96.0444 0.134073 +102.0463 0.487206 +103.0541 26.399808 +104.0494 2.208672 +104.0619 0.387767 +105.0447 7.160508 +105.0698 20.443175 +106.065 15.209902 +107.0728 0.566838 +109.0647 1.008928 +110.0599 0.213282 +115.0541 40.827155 +116.0494 5.851617 +116.0619 8.207496 +117.0572 22.054089 +117.0697 11.585998 +118.065 72.300279 +119.0602 1.084108 +119.0728 3.930909 +119.0852 0.770403 +120.0807 32.528241 +127.0543 0.125258 +128.0494 1.045507 +128.0619 6.208868 +129.0697 6.032774 +130.0651 31.678465 +131.0604 0.910975 +131.0728 4.52564 +131.0854 0.569832 +132.0681 2.319937 +132.0806 26.636952 +133.0761 0.109359 +134.0601 0.805614 +134.0963 0.21852 +141.0697 1.791336 +142.065 0.678224 +143.0728 7.24213 +144.0806 8.06164 +145.0649 0.670449 +145.0759 1.429353 +145.0883 0.220061 +146.0596 0.705578 +146.0962 2.341585 +147.0915 10.549056 +152.0618 1.076805 +153.0696 0.880675 +154.0649 0.19378 +155.0602 1.225694 +156.0807 0.847794 +157.0885 0.824042 +158.0963 2.108664 +159.0915 1.407209 +160.0994 0.489563 +165.0697 6.613021 +166.0776 6.881165 +167.0732 0.89887 +167.0853 0.934495 +168.0807 0.181954 +169.0643 0.101108 +176.0618 0.15259 +177.0697 0.651926 +178.0775 13.293359 +179.0853 5.419539 +180.0806 2.195237 +180.0929 0.167094 +181.0884 0.23171 +181.1009 2.39687 +189.0699 0.821739 +190.0777 0.75126 +191.0724 0.585592 +191.0852 2.107763 +192.0805 4.761069 +192.0934 0.49591 +193.0885 63.718646 +194.0963 3.255233 +196.1121 0.214064 +202.0777 1.157159 +203.085 0.539237 +204.0807 8.264341 +205.0887 1.53151 +206.0963 9.384429 +207.1042 5.50633 +208.1119 12.498958 +216.0808 0.150703 +217.0884 3.464898 +218.0963 7.977614 +219.0911 0.489984 +219.1039 1.43101 +220.1119 1.296377 +221.1073 0.686994 +222.1275 0.394204 +230.0959 0.152519 +232.1115 0.728403 +233.1072 0.505696 +234.1145 0.210048 +235.1225 0.193535 +249.1383 0.446716 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1648 +# NumPeaks = 115 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +50.0151 4.282288 +51.0229 5.493568 +53.0022 1.029334 +53.0386 2.152402 +54.0339 0.261762 +56.0495 11.842479 +57.0573 2.261839 +58.0651 2.524249 +61.0072 1.39314 +62.0151 5.897671 +63.0229 33.055795 +64.0307 6.413286 +65.0386 17.720628 +66.0464 0.822801 +70.065 2.925114 +71.0603 0.417622 +71.0729 0.303149 +72.0807 3.885297 +74.015 1.44309 +75.0228 4.943394 +76.0307 1.082011 +77.0385 4.720756 +78.0463 2.624881 +87.023 2.266072 +88.0307 1.157414 +89.0385 100 +90.0464 8.191576 +91.0542 13.105372 +95.0491 7.467487 +102.0464 5.926105 +103.0541 2.085643 +105.0447 4.379651 +113.0385 5.720716 +114.0337 1.305049 +114.0464 1.227917 +115.0542 57.626804 +116.0494 3.176437 +116.0623 0.191856 +117.0573 1.476369 +119.0491 0.452066 +126.0464 8.554937 +127.0542 1.747626 +128.0495 1.70041 +128.062 9.15989 +129.0446 1.74387 +129.0572 0.351873 +130.065 1.32586 +137.0385 1.313538 +138.0463 1.470425 +139.0542 41.285612 +140.0494 13.415796 +140.0615 1.325884 +141.0574 0.463596 +141.0699 0.25064 +142.0653 0.419156 +143.0728 0.259804 +145.0646 1.367247 +146.0601 0.375094 +150.0464 15.21873 +151.0541 5.560412 +152.062 35.765077 +153.0571 1.938294 +153.0698 0.784755 +155.0602 2.103119 +162.0462 1.779527 +163.0542 55.156809 +164.0503 4.949498 +164.062 34.279885 +165.0699 76.378718 +166.0652 5.156334 +167.0728 1.410806 +168.0569 13.34715 +169.0647 21.98307 +170.0602 0.192895 +174.0463 1.130072 +175.0542 0.887231 +176.062 47.572152 +177.0575 7.564049 +177.0697 13.959258 +178.066 1.743958 +178.0776 16.542048 +179.0603 6.929485 +179.073 1.127169 +180.0809 0.46371 +181.0644 0.450736 +187.0541 2.155954 +188.0496 1.830252 +188.0621 1.86075 +189.0574 2.555175 +189.0698 17.43785 +190.065 38.589462 +191.0729 15.938107 +191.0862 0.876883 +192.0806 2.774975 +193.0651 1.449754 +193.089 0.723463 +194.0599 1.101564 +195.0805 0.285241 +196.0519 5.84802 +200.0621 4.28813 +201.0699 1.862841 +202.0653 1.295429 +202.0777 7.216395 +203.0729 5.816316 +204.0809 10.299867 +205.0648 0.315943 +205.0755 0.201975 +214.0647 1.644678 +215.0727 1.750177 +216.0807 13.216926 +217.0886 7.313109 +218.0843 0.454204 +218.0963 1.962341 +219.0801 0.87735 +219.1041 0.22073 + +# SampleName = Meptazinol +# InChI = InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 +# InChIKey = JLICHNCFTLFZJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010001000000001000000000110000001000000100000001001111110100110001111000000011100011001111011011110111111000000000000000000000000000 +58.0651 0.778035 +67.0542 2.289423 +69.0698 0.710718 +70.065 0.853069 +79.0542 0.266575 +81.0698 0.498538 +83.0854 3.166965 +84.0807 2.048724 +86.0964 1.37558 +91.0541 0.323791 +93.0699 0.193896 +95.049 0.296394 +95.0854 3.714354 +98.0964 0.804904 +105.0699 0.532863 +107.0491 59.898589 +109.1011 4.283153 +119.0489 0.293654 +119.0854 0.344545 +121.0647 9.537495 +126.1276 4.312248 +133.0647 13.385228 +135.0803 3.837616 +140.1432 0.726485 +146.0726 0.326446 +147.0803 12.34188 +149.096 0.322216 +159.0804 0.208606 +161.096 12.603115 +175.1118 0.855328 +177.1274 0.591023 +203.143 1.067487 +234.1851 100 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04490000003443129 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.1928 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +55.0179 1.908527 +56.0496 0.255456 +65.0387 0.189032 +68.0495 0.190546 +69.0336 0.840222 +70.0652 4.565965 +71.0604 0.141108 +79.0543 2.273118 +80.0496 0.857378 +81.0336 0.170308 +81.0575 0.218083 +82.0652 2.794584 +85.076 0.148154 +87.0918 0.530518 +94.0652 0.157497 +95.0492 1.177993 +96.0444 0.26263 +96.0808 1.290752 +98.0601 28.51361 +105.0448 0.15595 +106.0655 0.110313 +107.0493 3.394501 +109.0285 0.160348 +121.0284 0.234721 +123.0918 0.128188 +124.0758 6.510262 +135.0442 10.368615 +141.102 0.129583 +163.0394 1.276085 +174.0904 0.145562 +177.0658 0.688358 +177.0771 0.818701 +186.0661 0.125267 +186.0902 0.667849 +189.0662 0.125161 +189.077 0.462153 +191.0817 0.695222 +201.0772 0.563072 +202.085 1.346631 +203.0929 9.413139 +204.0771 3.554701 +205.0723 6.877753 +205.0974 0.657957 +206.0803 3.193788 +206.092 0.231205 +214.0615 0.141333 +214.0857 0.126109 +215.0931 0.155091 +217.0725 1.908438 +218.0804 0.712906 +219.0887 0.919032 +220.0959 4.098179 +221.1036 29.51689 +222.0874 1.498256 +229.0722 1.559938 +229.1086 0.537607 +230.0804 0.643726 +230.0924 0.445615 +231.088 36.173168 +232.0958 20.517922 +233.1036 16.629839 +234.1115 0.566804 +243.0881 0.905135 +244.096 0.450871 +244.1192 0.238201 +245.1037 8.456239 +246.1119 0.156716 +246.1352 1.0181 +247.1193 100 +253.1325 0.725821 +255.0878 0.218379 +256.0944 0.126708 +257.1036 2.484653 +258.0993 0.139703 +258.1115 0.741294 +259.1194 3.555354 +260.1145 0.954569 +261.1223 0.142459 +271.119 1.093433 +272.1144 1.225126 +273.122 0.441207 +273.1349 2.320106 +274.1302 4.854642 +275.1142 0.41145 +275.1378 0.83823 +281.1278 1.038572 +282.1353 2.241382 +283.1423 0.183975 +284.1147 0.199942 +285.098 0.814365 +286.1079 0.128946 +286.1294 0.180551 +287.1381 0.502496 +288.1459 5.571392 +290.1615 24.371949 +296.1142 1.024597 +299.1378 0.736656 +300.1457 2.229075 +301.13 2.945908 +302.1622 0.203448 +308.1141 0.133594 +310.1302 16.960673 +311.1381 1.281915 +314.1251 0.128344 +324.1449 0.203246 +326.1616 6.27552 +328.1408 13.874227 +329.1488 2.157139 +342.1562 0.135962 +344.1721 19.509213 +436.1634 1.217149 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +107.0376 72.290011 +121.0532 22.062978 +122.0611 100 + +# SampleName = 2-Chlorobenzenesulfonamide +# InChI = InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10) +# InChIKey = JCCBZCMSYUSCFM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04688800001417803 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.9881 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001001100000100000001100110000100001000010100000100010100000001000101100001001011111000000000000000000000000000 +50.0151 0.594894 +53.0022 1.125232 +59.0491 0.11873 +65.0385 2.891068 +74.015 3.110952 +75.0229 51.000415 +76.0306 0.435842 +79.0178 0.824029 +80.0256 0.143992 +84.9839 2.542094 +86.9996 6.881773 +93.0334 4.63725 +94.0413 3.519321 +98.0362 0.265287 +98.9996 0.851494 +101.0153 0.271059 +108.0206 0.10069 +110.9995 22.127673 +111.044 14.889674 +114.9943 0.580339 +121.0395 2.355438 +126.9945 0.260388 +128.0021 0.124032 +129.0101 87.557435 +130.0137 0.120194 +130.9716 0.113712 +139.0057 100 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +69.0447 0.29048 +81.0447 0.262842 +82.0525 3.080691 +86.06 0.160744 +112.0757 1.098726 +135.0678 0.564438 +167.0814 0.263842 +172.0754 0.133444 +174.0915 0.334334 +177.1023 0.317509 +178.1101 0.140807 +185.9634 0.146717 +189.1387 0.103305 +209.0365 0.237151 +216.1019 0.678179 +216.1253 0.132917 +217.1336 1.6426 +219.1129 2.242527 +220.1207 1.895127 +234.1126 0.437993 +235.1442 0.77202 +238.0058 0.348685 +244.0053 3.369337 +247.1442 0.185878 +255.0086 2.093962 +259.1442 0.619791 +267.0088 0.33755 +268.0166 0.183037 +277.1547 0.30505 +282.0321 0.69159 +421.1079 0.485313 +463.1195 0.149313 +489.1458 12.460575 +529.1423 0.125521 +531.1561 100 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1648 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +53.0385 0.111842 +56.0495 7.390315 +57.0573 2.587788 +58.0651 5.220457 +65.0385 0.801021 +66.0464 1.209798 +68.0255 0.122784 +70.0651 20.64095 +71.0603 3.427999 +71.0729 6.041095 +72.0807 73.906532 +74.06 1.919235 +77.0385 0.366041 +79.0541 0.158102 +83.0601 0.138658 +85.076 2.166773 +88.0757 0.173039 +89.0385 3.427864 +90.0464 10.879196 +91.0542 7.718556 +92.0495 0.146114 +95.0491 0.538901 +103.0542 1.406186 +104.0495 0.589175 +105.0446 0.335947 +105.07 0.179953 +106.0652 0.747285 +115.0542 24.833013 +116.0494 2.158799 +116.0619 0.48488 +117.0572 1.529396 +117.0698 7.671032 +118.0651 3.635568 +128.0496 0.826429 +128.062 0.675107 +129.0698 0.739036 +130.0651 2.520788 +131.073 0.568531 +132.0807 0.893348 +134.06 0.145578 +142.0653 0.840194 +143.0729 2.742258 +144.0808 5.100692 +145.0649 0.145561 +146.0599 0.442046 +146.0964 0.122351 +152.062 1.967761 +153.0698 0.396553 +155.0601 0.200258 +156.0807 0.111219 +157.0885 0.359131 +158.0963 2.689357 +164.0617 0.445545 +165.0699 27.525074 +166.0653 0.479888 +166.0777 6.024627 +167.0729 4.272308 +167.0854 0.614326 +171.0917 0.798542 +176.0618 0.391587 +177.0572 0.507602 +177.0698 1.139196 +178.0777 39.112748 +179.0855 12.349197 +180.0808 0.597475 +185.1076 0.359088 +189.07 0.740312 +190.0651 3.364101 +190.0776 1.291469 +191.0729 3.416396 +191.0855 21.506543 +192.0807 53.313602 +193.0886 100 +194.0964 1.240564 +196.0756 0.179953 +202.0775 3.516305 +203.0855 4.302038 +204.0808 14.474213 +204.093 1.429296 +205.0886 5.707307 +206.0964 5.026241 +207.1041 0.935673 +208.1124 1.172181 +210.0919 0.139885 +215.0855 0.168393 +216.0805 0.892743 +217.0886 5.826124 +218.0964 7.423809 +219.0917 3.785647 +219.1042 5.35248 +220.1121 63.329395 +230.0963 1.122983 +231.0923 0.211762 +231.1043 0.832101 +232.0993 0.686718 +232.1119 0.954358 +233.1073 6.735447 +235.1226 0.536945 +245.1067 0.36376 +246.1157 0.198264 +247.123 5.010688 +248.1305 1.281752 +249.1385 4.055182 +261.1386 0.558547 +263.154 0.668581 + +# SampleName = Methsuximide +# InChI = InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3 +# InChIKey = AJXPJJZHWIXJCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1019 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000010100010011001000000000001011100111000110000100001000110000011000111000111011111111000000000000000000000000000 +58.0287 2.95925 +69.0335 7.385996 +79.0542 7.762229 +91.0542 1.486608 +117.0697 0.229535 +119.0855 46.125936 +121.0648 1.109759 +126.0549 12.030017 +129.0698 0.279616 +134.0964 0.840975 +145.0649 8.273991 +147.0805 1.937222 +158.0964 0.680882 +162.0913 0.351958 +163.0753 0.278211 +173.0598 0.294234 +176.1071 3.100965 +186.0913 1.108253 +204.102 100 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014867999993839476 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0201 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +65.0397 1.688544 +68.9958 100 +90.035 0.655767 +91.019 0.265983 +108.0256 0.125444 +111.0062 0.129158 +116.0142 0.369457 +120.9907 0.276431 +123.9959 0.114507 +126.0116 0.248473 +147.9959 0.247307 +151.9909 2.298046 +152.0506 0.369101 +161.0221 0.786833 +164.0507 0.55611 +166.03 0.123988 +170.061 0.348848 +174.0346 0.391566 +178.0066 0.129521 +180.0454 0.80857 +188.9985 0.111148 +190.0067 0.129822 +190.0299 0.132381 +194.0412 0.446729 +198.0117 0.576683 +198.0561 0.31665 +200.0274 3.428477 +201.0111 0.112007 +202.0067 2.160969 +203.9857 0.403343 +206.0224 0.608167 +208.0406 2.728124 +210.0118 1.231818 +210.0358 0.113917 +214.0471 0.100425 +215.0146 0.815988 +216.0223 3.670299 +218.0012 0.525159 +221.9929 3.933419 +226.0066 1.903341 +230.0178 0.545675 +241.9991 7.486429 +243.0093 0.422738 +244.0171 9.756755 +245.9937 0.214796 +246.0127 1.151809 +247.9733 0.901626 +249.0163 0.298053 +250.0241 2.908397 +254.0016 0.408815 +296.0095 0.340692 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04696000002013534 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1813 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +66.035 0.203801 +80.0506 0.609531 +130.0173 0.218509 +131.0136 0.202365 +132.082 1.250978 +159.0815 0.555123 +161.0971 0.233752 +173.0971 6.16938 +199.1126 0.45878 +211.1129 0.195061 +213.1284 0.118347 +225.1283 0.617401 +249.1284 0.200704 +251.1443 0.89402 +264.1396 0.206649 +267.139 0.116143 +269.155 5.095138 +276.1397 0.614095 +290.1553 0.88473 +292.1708 100 +310.1815 42.466426 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1248 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +53.0023 0.498835 +55.0292 0.708923 +55.0542 0.493323 +57.0335 0.740762 +57.0699 2.518744 +65.0385 2.357688 +67.0542 16.809715 +67.9893 0.149777 +80.0242 1.423942 +82.0399 1.655693 +83.0239 0.144554 +85.0647 0.904564 +93.0082 0.701363 +107.0352 2.113367 +109.0508 5.250174 +110.0348 42.783043 +128.0453 12.331407 +134.046 4.34556 +135.03 77.969391 +136.0141 1.91692 +152.0566 100 +153.0405 84.522766 +154.0246 1.570696 +155.0445 0.187226 +167.0568 0.14243 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.1267 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +77.0386 0.133826 +79.0544 1.338545 +91.0543 0.27556 +92.0497 0.14687 +93.0574 0.333755 +95.0493 0.49725 +96.0446 0.50948 +104.0496 0.464465 +105.0449 0.140498 +106.0653 2.863062 +107.0731 0.610753 +108.081 0.173056 +110.0602 0.153525 +118.0653 1.099784 +119.0732 37.88176 +120.0809 3.786792 +121.0888 2.002516 +122.0603 0.19639 +123.068 0.119525 +124.076 1.286414 +132.081 0.149534 +134.0967 100 +135.1043 11.610254 +139.0629 0.20432 +240.1387 0.293425 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013339999981099027 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1102 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +65.0145 0.75584 +66.0097 0.123682 +82.0411 0.207448 +106.0284 0.153768 +107.0363 1.005083 +108.0203 0.853571 +125.0469 1.030291 +126.0309 0.433238 +133.0156 5.064713 +137.0719 0.173917 +149.0342 0.782216 +150.042 71.494942 +152.0575 0.336631 +204.089 0.470552 +209.1045 0.630615 +210.0883 1.04975 +220.0838 0.456647 +222.0993 0.217444 +232.0839 0.68829 +234.0992 0.370292 +252.1101 100 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013339999981099027 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1102 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +64.0067 2.628983 +65.0145 13.826968 +65.9985 6.557578 +66.0097 43.025369 +67.0301 1.342726 +68.0255 0.413086 +69.0094 0.778346 +71.025 0.617851 +78.0098 8.412031 +79.0176 3.846656 +80.0255 1.103876 +81.0094 0.283402 +82.0173 1.40129 +82.0411 6.124939 +90.0098 5.000319 +92.0254 0.589403 +96.0454 0.143544 +105.0207 1.76882 +106.0285 48.850756 +107.0126 7.74327 +107.0363 14.099918 +108.0203 39.096048 +109.0519 0.164355 +119.0363 2.832062 +119.0613 0.152992 +120.0202 0.484159 +121.0156 1.016149 +122.023 0.218599 +125.0468 1.895334 +126.0309 24.377721 +131.0238 0.482643 +132.0317 0.984586 +133.0156 100 +135.0313 0.163186 +149.0342 4.746556 +150.042 8.759158 +151.026 1.312751 +162.042 2.424831 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013339999981099027 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1102 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +64.0067 0.290595 +65.0145 6.743559 +65.9985 1.392175 +66.0097 2.826298 +67.0302 0.643989 +78.0098 0.963096 +79.0176 0.383403 +80.0254 0.257466 +82.0411 3.797732 +83.0252 0.105121 +90.0099 0.73448 +92.0254 0.102777 +96.0202 0.146653 +96.0454 0.298003 +105.0207 0.286303 +106.0285 11.188039 +107.0126 2.31644 +107.0363 15.581889 +108.0203 30.052509 +109.0519 0.106105 +110.0361 0.414081 +119.0363 0.111604 +119.0614 0.608713 +121.0155 0.144972 +124.0389 0.125391 +125.0469 6.260772 +126.0309 17.086856 +132.0317 0.136812 +133.0156 100 +137.072 0.619253 +149.0343 10.107017 +150.042 83.182692 +151.026 1.315576 +152.0576 0.134015 +161.0832 0.128725 +162.0422 0.810187 +176.0579 0.120286 +180.0781 0.136852 +190.0622 0.156147 +204.0887 0.130957 +209.1045 0.441792 +210.0884 1.746795 +220.084 0.122023 +252.1101 2.699663 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04696000002013534 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1813 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +57.0347 0.545844 +64.0193 0.951554 +66.035 9.017606 +69.0348 0.619791 +80.0507 4.756353 +91.0554 1.055381 +92.0506 0.647918 +93.0348 1.916463 +95.0502 0.495516 +103.0555 0.481494 +106.0664 2.416569 +107.0504 0.63615 +109.066 3.314123 +115.0556 0.491259 +117.0711 3.104883 +118.0663 0.735971 +119.0504 3.451001 +129.071 1.753794 +130.0425 2.183542 +130.0663 5.752225 +131.0501 0.661105 +131.0867 11.954062 +132.082 21.422616 +141.0711 0.647668 +143.0502 5.848958 +143.0867 0.965159 +145.0659 9.684721 +147.0815 4.088403 +155.0866 4.515146 +156.0581 1.861294 +157.066 8.021066 +158.0738 4.586173 +159.0816 15.251994 +161.0974 5.775845 +169.066 2.206327 +171.0817 26.710206 +172.0896 1.066732 +173.0972 100 +183.0822 0.60143 +184.0896 2.55737 +195.0819 1.83951 +197.0973 4.655113 +199.1128 0.750827 +209.0975 2.186296 +211.1129 5.239349 +213.1288 2.350467 +221.0977 0.613114 +223.113 3.352432 +225.1288 2.844647 +227.1444 0.757087 +235.1134 1.795275 +249.1286 1.804873 +253.123 0.500941 +260.1088 0.677214 +262.1237 3.63804 +263.1322 0.469142 +267.1381 0.515046 +269.155 0.927434 +272.1091 0.616787 +274.124 8.988812 +275.131 0.712518 +276.1395 5.099717 +290.155 3.552241 +292.1711 7.451936 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1958 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +135.0802 0.15242 +159.0803 0.174045 +161.096 0.223364 +294.1852 0.387825 +312.1958 100 + +# SampleName = 4-Chlorobenzenesulfonamide +# InChI = InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10) +# InChIKey = HHHDJHHNEURCNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9735 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001001100000100000001100110000100001000010100000100010100000001000101100001001011111000000000000000000000000000 +61.9706 100 +63.9624 58.373575 +77.9655 61.459326 +78.9733 62.824146 +79.9812 62.64127 +80.9651 1.247032 +91.0189 0.347941 +93.9604 10.00861 +111.0007 0.294469 +126.0117 2.428481 +126.9958 1.798701 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0863 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +65.0386 6.737295 +79.0542 1.262931 +81.0699 2.188346 +89.0384 0.109988 +91.0542 100 +94.0413 0.427593 +107.0492 0.291431 +109.0648 2.112693 +119.0491 25.68422 +137.0597 15.296962 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03313199999865901 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.0347 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +50.0153 0.562279 +51.023 0.480197 +53.0386 7.505204 +81.0335 1.283995 +142.0775 0.141672 +167.0726 1.838752 +168.0807 23.214493 +177.0465 0.527462 +188.0261 2.875864 +200.0071 0.470167 +201.0337 2.273704 +202.0418 3.204222 +203.0495 25.292475 +208.0322 0.21044 +216.0612 1.110133 +217.07 4.246869 +219.0443 0.139656 +220.0135 13.527063 +222.0525 10.042232 +224.0073 1.003514 +226.0229 0.156038 +229.0291 2.310393 +232.0137 40.382866 +232.0317 12.645718 +233.9935 0.142253 +235.0603 1.296518 +236.0682 12.131471 +237.076 49.678451 +239.0304 0.615034 +244.0136 100 +247.0398 0.709379 +248.0272 0.180471 +250.0229 3.323336 +251.0311 0.133491 +252.0386 28.731688 +256.0135 0.264768 +257.0214 2.861333 +258.0116 0.491349 +263.0547 1.197137 +268.0328 0.155377 +270.0292 10.816132 +272.0448 80.167724 +274.0237 0.137261 +276.0228 0.973795 +278.0178 12.710176 +288.0398 0.429661 +296.0282 1.458793 +298.0241 15.747613 +316.0346 64.358321 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.0819 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +141.0922 54.562206 +167.0714 1.307468 +185.0819 100 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03313199999865901 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.0347 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +50.0153 0.878951 +51.0231 0.917436 +53.0387 13.584467 +77.0197 0.186123 +115.0539 0.215146 +141.0697 0.321544 +142.0778 0.936198 +151.0183 4.75006 +153.0573 0.202741 +154.0649 0.365978 +162.0107 0.147119 +164.0261 4.112166 +166.0653 1.615485 +167.073 20.600865 +168.0808 100 +170.0525 0.715721 +172.0555 0.773741 +172.9961 0.275097 +174.0105 0.66885 +175.0184 2.80758 +177.0573 1.065109 +180.9715 0.224219 +182.0165 0.609017 +182.0338 0.212765 +183.9961 0.224652 +185.0448 5.884284 +185.0638 2.078815 +185.9918 0.292539 +186.0716 0.582834 +188.0262 18.279591 +189.0385 4.97312 +190.0463 0.218259 +192.0012 0.758596 +193.0519 0.553047 +194.0596 0.374928 +195.0481 1.028195 +196.0557 1.344248 +197.0635 6.065952 +198.0524 1.161021 +198.0715 0.990671 +200.0072 3.844747 +200.0257 0.294894 +201.0339 23.985292 +202.0416 23.507456 +203.0495 15.544892 +204.0016 0.743255 +204.0217 0.208162 +204.0626 0.271224 +205.0221 0.159042 +206.0169 0.843976 +206.0413 0.351061 +207.0242 0.241737 +208.0371 0.253307 +209.0447 4.203946 +210.0117 0.673863 +212.0074 14.990618 +213.0587 0.229558 +214.0461 0.808876 +214.0662 0.258942 +215.0541 5.822637 +216.062 9.031496 +217.0027 0.904026 +217.0698 11.38349 +218.0364 0.640546 +218.0773 0.178734 +219.0248 2.441587 +220.0137 5.29199 +222.0526 21.186035 +223.0426 0.549813 +224.0073 79.89342 +226.0231 0.289183 +228.0208 0.378118 +229.0291 1.428873 +230.0169 7.573993 +231.0246 0.352135 +232.0138 44.371329 +232.032 27.919198 +234.0531 0.342997 +234.0724 0.231861 +235.0603 8.42 +236.0682 12.158594 +237.0151 9.282666 +237.0761 8.322032 +239.0305 0.790573 +242.0177 0.297076 +243.0054 0.18832 +243.0492 0.353907 +244.0136 68.482709 +246.0316 0.232191 +247.0405 0.173359 +248.0274 0.886886 +250.023 29.44955 +251.0313 0.600518 +252.0386 2.535732 +256.0133 1.642384 +257.0209 0.872847 +258.0119 1.254082 +263.0552 1.233185 +265.0104 0.181967 +269.0203 0.295441 +270.0295 1.76075 +272.0442 0.540382 +278.0177 1.967677 +298.0252 0.247143 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03313199999865901 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.0347 +# NumPeaks = 150 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +50.0153 1.022144 +51.0231 1.071192 +53.0387 13.203452 +77.0197 0.18235 +89.0383 0.293666 +115.0542 1.996431 +116.0494 0.194135 +126.0461 0.256651 +127.0417 1.603595 +128.0493 1.598192 +129.0574 0.282294 +135.0478 0.241451 +138.0275 17.725819 +139.0541 2.818679 +140.0494 7.094219 +140.0619 1.126898 +141.0698 7.027585 +142.0655 0.26532 +144.0371 0.483558 +145.0647 0.263694 +146.04 0.297846 +146.0596 0.254037 +146.9999 0.214673 +147.0479 0.302874 +148.0181 0.331666 +149.0384 0.218569 +150.0465 0.307205 +151.0183 7.559089 +151.0353 0.911169 +152.0492 0.283156 +152.99 1.520798 +153.0574 1.809364 +154.0401 0.281702 +154.0651 1.013197 +157.0258 0.279337 +157.0522 0.388025 +158.0343 0.249471 +158.0398 1.599143 +159.0475 0.416455 +159.0804 0.340198 +162.0105 10.543451 +162.0274 4.20751 +163.0229 1.215605 +164.026 12.16658 +164.0494 1.89211 +165.0385 2.260779 +165.0574 2.186035 +166.0652 23.660958 +167.073 100 +168.0807 61.083715 +169.0322 6.858343 +169.0445 0.967461 +169.076 1.17182 +170.0525 6.598888 +170.0598 0.748395 +171.0477 0.919269 +172.0556 4.323749 +172.9963 4.89035 +173.0152 1.044218 +173.0505 0.301231 +174.0105 11.13173 +175.0183 8.400073 +175.0352 1.283007 +176.031 3.140958 +177.0388 3.758747 +177.0573 4.175993 +178.0463 0.349344 +178.065 0.323476 +179.0303 0.245397 +180.0214 1.992767 +180.9964 0.804405 +182.0167 4.687373 +182.0337 1.14624 +182.0406 0.389718 +183.0679 1.064441 +183.9961 6.09728 +184.0558 2.236485 +184.0759 0.961988 +184.9965 4.009097 +185.0449 5.976084 +185.0635 6.387983 +185.9917 3.361164 +186.0348 1.95944 +187.0556 1.656455 +188.0259 25.898212 +188.0431 4.014823 +189.0385 48.094886 +190.0054 1.274514 +190.0462 3.810716 +192.001 15.227712 +193.0527 0.339461 +194.06 1.079853 +195.0479 10.851945 +196.0557 11.052856 +197.044 1.00979 +197.0634 15.925551 +198.0116 0.777905 +198.0525 1.82058 +198.0712 1.968695 +198.9988 0.249218 +200.0072 3.690264 +200.0254 1.879431 +200.0501 0.604494 +201.0338 13.91839 +202.042 10.766968 +203.054 0.933465 +204.0015 4.646831 +204.0216 0.349321 +205.046 0.24149 +206.0169 1.716652 +206.0412 5.360329 +208.0369 1.450014 +209.0449 5.096361 +210.0117 2.08954 +212.0074 14.06124 +213.0383 1.143922 +214.0463 6.246037 +214.0663 0.323919 +215.0541 14.336521 +216.002 1.370077 +216.0371 2.631241 +216.062 19.010686 +217.0699 1.961569 +218.0366 0.349822 +219.0246 1.714642 +220.0323 0.48102 +220.0568 2.377457 +221.0442 0.248866 +222.0119 3.459786 +222.0528 12.456022 +222.9993 0.840526 +224.0073 46.686546 +225.0028 0.241518 +228.0206 0.276912 +230.0171 3.356271 +231.0243 0.490397 +232.0139 5.324766 +232.0325 5.423827 +234.0526 1.287756 +234.0722 0.429962 +235.0606 2.288332 +236.0683 4.189978 +237.0152 8.515182 +238.0227 0.487832 +243.0053 0.275312 +244.0134 1.565594 +247.044 1.254483 +249.0157 0.338968 +250.0229 6.838464 +256.0134 0.355838 + +# SampleName = Dibucaine +# InChI = InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) +# InChIKey = PUFQVTATUTYEAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04683199995270115 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.2333 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000001100000110001110000010110001001111111111110110011101001000011101111101111001011111111111000000000000000000000000000 +57.0699 0.818122 +70.0288 0.23237 +72.0808 1.095536 +74.0964 0.769622 +86.0964 0.134759 +89.0386 4.776879 +91.0543 0.17743 +100.1121 0.893444 +103.0542 0.229707 +115.0414 0.162104 +115.0545 0.399032 +116.0495 100 +117.0572 0.311262 +118.0652 0.410154 +128.0495 1.480415 +129.0447 0.11733 +130.0652 1.262942 +132.0443 0.317563 +132.0808 0.171777 +134.06 1.514653 +142.0653 0.40314 +143.0365 0.325686 +143.0605 0.695676 +143.073 0.328527 +144.0445 16.158044 +145.0524 0.971571 +146.06 1.123658 +149.0471 0.227039 +153.0448 1.380955 +154.065 0.151009 +155.0604 0.127586 +156.0808 0.141055 +157.0888 0.259726 +158.0603 0.394777 +159.068 0.279451 +159.0918 0.145194 +160.0757 0.517072 +162.0548 0.174287 +167.073 0.269405 +168.0808 0.163118 +169.0759 0.292061 +170.06 0.675477 +171.0553 5.443544 +172.0393 3.782908 +177.042 0.230398 +182.0967 0.152993 +185.0711 0.135815 +186.0789 0.21032 +187.0867 0.409106 +200.107 0.161044 +215.0817 1.328506 + +# SampleName = Benproperine +# InChI = InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3 +# InChIKey = JTUQXGZRVLWBCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000110000000010010100000001101110110100110011111000000011000011101101011011110111111000000000000000000000000000 +56.0495 0.187823 +57.0574 0.187075 +58.0652 5.632592 +65.0386 1.991011 +67.0542 1.564807 +67.9893 0.105419 +68.0495 0.150051 +69.0699 13.098648 +70.0651 11.257542 +72.0808 2.81256 +77.0385 0.576658 +79.0542 2.675418 +82.065 0.576672 +84.0808 63.299855 +85.0886 8.73199 +86.0964 21.092306 +91.0542 100 +94.0651 0.121721 +95.0491 1.682946 +96.0808 2.730635 +98.0964 3.610722 +103.0542 0.16457 +105.0448 1.022694 +105.0698 0.361518 +107.0492 11.652927 +110.0965 0.313109 +111.1042 1.492033 +112.1121 1.257676 +115.0542 1.454947 +116.062 0.331112 +117.0698 0.490536 +119.0492 0.459872 +119.0856 1.965853 +124.1121 4.063758 +126.1277 34.025156 +128.0619 0.520811 +129.0699 1.583636 +131.0856 1.128594 +132.057 0.411818 +141.0698 1.377703 +145.0649 0.297196 +147.0804 0.693324 +152.0621 3.607541 +153.0699 4.012887 +154.0778 1.30471 +155.0604 0.363176 +155.0855 6.931847 +164.0621 0.11714 +165.0699 17.180083 +166.0778 1.097388 +167.0855 0.38199 +168.057 1.01553 +169.0645 0.188128 +176.1071 0.415185 +181.0647 2.247672 +182.0727 0.799917 +183.0805 4.044565 +193.0761 1.326854 + +# SampleName = Dibucaine +# InChI = InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) +# InChIKey = PUFQVTATUTYEAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04683199995270115 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.2333 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000001100000110001110000010110001001111111111110110011101001000011101111101111001011111111111000000000000000000000000000 +57.0699 2.225563 +63.0229 0.235332 +70.0287 0.451813 +72.0808 2.290015 +74.0964 2.136425 +86.0965 0.19112 +89.0385 1.551742 +100.1121 3.141477 +115.0414 0.177846 +115.0544 0.259124 +116.0495 100 +117.0571 0.222985 +118.0652 0.402835 +128.0496 1.297904 +130.0652 1.774917 +131.0729 0.104097 +132.0445 0.587987 +132.0809 0.258297 +134.0601 0.524235 +142.0652 0.539152 +143.0607 0.699976 +143.0729 0.57493 +144.0445 50.837051 +145.0522 1.040789 +146.0601 3.056224 +149.0473 0.234352 +153.0448 0.793618 +154.0651 0.182583 +155.0603 0.107446 +156.0445 0.290519 +157.0888 0.54071 +158.0601 1.545396 +158.0965 0.197637 +159.068 0.442649 +159.0918 0.190449 +160.0758 1.249254 +162.055 0.825115 +167.073 0.54938 +169.076 0.496226 +170.0601 1.526327 +171.0554 12.103346 +172.0393 25.955229 +177.0422 0.29478 +182.0964 0.361316 +183.1044 0.221663 +184.0756 0.162462 +185.071 0.240774 +186.0793 0.330532 +187.0867 2.056039 +189.066 0.107708 +197.0712 0.244365 +198.1275 0.210885 +199.1231 0.326488 +200.107 0.949663 +215.0817 18.958226 +225.1387 0.101256 +227.1182 0.423775 +228.1023 0.503493 +243.1494 0.27267 +271.1445 0.619346 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0717 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +95.0503 0.191618 +108.0217 0.602881 +121.0299 0.267374 +122.0374 100 +123.0451 6.552474 +124.0165 3.294527 +136.0166 0.776776 +137.0244 6.652496 +152.0717 29.691971 + +# SampleName = Bexarotene +# InChI = InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) +# InChIKey = NAVMQTYZDKMPEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.2162 +# NumPeaks = 142 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000000000000001010001001000100110100001011000000000000101001101011000110101101111000000000000000000000000000 +50.0152 0.476986 +53.0023 0.890058 +53.0387 0.404603 +55.0543 0.188289 +57.0699 0.467773 +65.0386 3.42849 +67.0542 2.680106 +69.0699 21.046556 +74.0966 0.220929 +75.0229 0.865092 +77.0385 9.625246 +79.0542 12.538624 +81.0334 1.012909 +81.0698 1.570685 +83.0855 0.777309 +89.0386 0.439805 +91.0542 42.884898 +93.0698 0.498482 +95.0491 41.403895 +101.0383 0.40794 +102.0464 9.004011 +103.0542 100 +105.0447 16.861324 +105.0699 23.245631 +107.0491 20.863374 +115.0542 23.494406 +116.0619 2.30252 +117.0698 13.475838 +119.0491 9.554873 +119.0854 2.92294 +121.0647 0.357096 +127.0542 1.372919 +128.062 34.697685 +129.0334 10.269877 +129.0445 4.330091 +129.0698 25.533654 +130.0777 1.390913 +131.0492 2.242609 +131.0855 4.258523 +133.0284 0.785627 +133.1012 1.268639 +134.036 0.507154 +135.044 18.132521 +141.0698 21.813052 +142.0778 13.547682 +143.0856 7.335692 +144.0933 0.252822 +145.0649 3.318925 +145.1011 1.871634 +147.044 53.675328 +149.0597 1.280285 +152.0619 2.350423 +153.0698 7.143826 +154.0777 4.428408 +155.0604 4.059873 +155.0855 17.52153 +156.0934 6.749559 +157.1012 4.212766 +158.1091 0.27704 +159.0443 0.402682 +159.1168 0.905895 +165.0699 13.777109 +166.0777 2.567735 +167.0855 6.72622 +168.0933 5.603712 +169.1012 9.122783 +170.109 2.841376 +171.1168 2.066374 +173.0595 0.281745 +177.0699 1.080331 +178.0777 32.10513 +179.0854 9.631377 +180.0936 1.460745 +181.1011 1.174398 +182.1089 2.901133 +183.1169 5.775536 +184.1248 1.021987 +189.0698 7.180403 +190.0777 13.526511 +191.0855 58.94405 +192.0933 22.574565 +193.1013 2.428278 +194.0727 0.402396 +195.0803 0.382514 +195.1166 0.219048 +197.1325 6.305444 +202.0776 11.050965 +203.0854 20.499405 +204.0934 17.234979 +205.1012 17.206118 +206.1092 4.049153 +207.0801 0.376158 +207.117 1.053945 +211.1478 0.898059 +215.0855 10.51094 +216.0933 10.972198 +217.1013 12.999381 +218.1091 7.895344 +219.0812 1.482237 +219.1168 5.201451 +220.1241 0.343225 +222.0674 0.501126 +223.0752 0.314523 +228.093 1.537357 +229.1012 6.470217 +230.1091 8.880827 +231.08 1.492215 +231.1168 12.19387 +232.0887 0.296314 +232.1248 1.950237 +233.0958 0.429338 +233.1325 1.118705 +235.0755 3.907459 +236.0832 2.463578 +243.0794 0.279912 +243.1166 2.471756 +244.1246 3.076472 +245.0959 1.094007 +245.1325 7.975902 +246.104 0.345155 +246.1401 0.327222 +247.1121 0.237986 +248.083 0.294829 +249.0912 2.285097 +250.0989 0.334166 +251.1066 1.250802 +257.096 0.414358 +257.1318 0.365616 +258.1409 0.300717 +259.1118 0.429908 +259.1482 2.206424 +261.0911 1.581142 +262.0987 0.987511 +263.107 1.953459 +264.1152 0.236408 +271.1114 0.461947 +273.127 0.315541 +275.1067 5.934894 +276.1148 1.436998 +289.1221 3.160279 +290.1299 1.85275 +304.1456 0.485051 + +# SampleName = Bexarotene +# InChI = InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) +# InChIKey = NAVMQTYZDKMPEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.2162 +# NumPeaks = 169 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000000000000001010001001000100110100001011000000000000101001101011000110101101111000000000000000000000000000 +53.0022 0.387227 +53.0386 0.203361 +55.0543 0.267861 +57.0699 1.374673 +65.0386 1.527835 +67.0542 2.30074 +69.0698 32.342564 +71.0853 0.211988 +77.0385 3.581292 +79.0542 6.034832 +81.0334 0.17443 +81.0698 0.925499 +83.0855 1.634128 +91.0542 22.593623 +93.0698 0.903343 +95.0491 12.274677 +102.0464 3.430275 +103.0542 65.244205 +105.0447 5.3297 +105.0698 21.614267 +107.0491 10.909494 +111.1166 0.312376 +115.0541 12.065755 +116.0619 1.212994 +117.0698 13.156114 +119.0491 5.688867 +119.0855 3.176606 +127.054 0.382854 +128.062 17.96334 +129.0334 6.226599 +129.0698 26.014562 +130.0778 1.164613 +131.0491 3.250289 +131.0855 3.483751 +133.0285 1.210375 +133.1012 1.617624 +135.0439 22.356553 +141.0698 8.815775 +142.0778 11.212131 +143.0856 10.123117 +144.0934 0.921528 +145.0649 1.487111 +145.1012 2.584641 +147.044 100 +149.0237 0.231327 +149.0598 3.748222 +152.0617 0.588918 +153.0695 1.73267 +154.0777 1.382904 +155.0604 1.73664 +155.0854 7.993627 +156.0933 5.4951 +157.1012 8.56777 +158.109 0.710311 +159.0441 0.751721 +159.117 1.216829 +165.0698 5.809218 +166.0775 1.986555 +167.0854 2.197946 +168.0933 2.450641 +169.1012 5.880467 +170.1089 3.59617 +171.1167 4.194175 +173.0595 0.354536 +173.1325 0.767128 +176.0615 0.158943 +177.07 0.223186 +178.0776 18.781234 +179.0855 8.791293 +180.0933 1.546611 +181.1012 0.968106 +182.1088 1.508783 +183.1168 6.595248 +184.1247 1.365063 +185.0599 0.274042 +185.1324 1.243711 +189.0695 1.488568 +190.0777 4.685711 +191.0855 32.715714 +192.0933 32.835273 +193.1011 5.359934 +194.0732 0.233639 +194.1088 0.240747 +195.0805 0.233347 +195.1167 0.83669 +197.1324 11.130998 +199.1483 0.864117 +202.0775 2.127759 +203.0854 6.403586 +204.0934 9.007365 +205.1012 16.898064 +206.109 7.787951 +207.0807 0.3442 +207.117 2.252006 +209.0599 0.204995 +211.1478 1.083643 +212.156 1.770458 +215.0856 2.012994 +216.0936 1.742027 +217.1012 5.868198 +218.0732 1.17706 +218.109 7.607081 +219.0806 1.385791 +219.1168 10.688313 +220.0877 0.205254 +220.1246 1.601455 +221.0958 0.973394 +221.1322 0.208485 +222.0674 0.993828 +223.0753 0.991143 +223.1114 0.148309 +228.0926 0.672974 +229.1007 1.414362 +230.1091 2.500794 +231.0801 1.30809 +231.1168 7.536163 +232.0881 0.57187 +232.1247 3.857309 +233.0961 1.371178 +233.1325 3.502099 +234.1405 0.729088 +235.0753 3.250327 +236.0831 5.101686 +237.0906 0.578497 +243.1168 0.766713 +244.1245 1.307167 +245.0964 1.31707 +245.1325 6.303728 +246.1038 0.929144 +246.1403 2.479492 +247.112 0.958087 +247.1483 1.299324 +249.0909 3.923402 +250.099 1.876534 +251.1066 8.889316 +257.0962 0.695091 +258.1038 0.338312 +258.1407 0.177763 +259.112 0.81992 +259.1483 2.712095 +260.1194 0.260313 +260.1558 0.654648 +261.091 0.841194 +261.1273 1.194304 +261.1643 0.218619 +262.0987 0.655965 +263.1066 4.570068 +264.1142 1.107947 +265.1224 1.010985 +272.1193 0.363213 +273.1271 0.363445 +273.1638 0.805567 +274.1716 0.259588 +275.1067 3.443725 +275.1797 0.213082 +276.1146 1.894886 +277.1221 1.928564 +278.13 0.316003 +279.1379 2.01353 +287.1425 0.288176 +289.1221 2.285756 +289.1958 0.226966 +290.13 5.538704 +291.1381 1.743449 +301.1591 0.317367 +304.146 1.584653 +305.1535 3.656943 +319.1691 6.296222 +333.1858 0.19912 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000028984534 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1449 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +158.0975 1.186662 +167.0739 0.513318 +169.0896 1.299543 +170.0972 1.103882 +174.092 0.306068 +179.0741 0.710595 +181.0898 3.565227 +182.0975 9.916986 +183.1053 1.959371 +184.1132 9.044318 +185.0847 5.122096 +193.0898 1.530237 +194.0975 8.347983 +195.105 1.457004 +196.1132 17.106153 +197.1209 59.77382 +198.1288 5.054732 +208.1132 5.779145 +209.1212 0.373455 +210.1288 15.036139 +212.1444 100 +224.1442 0.463009 +229.1107 17.83777 +242.1553 1.097678 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0717 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +108.0215 0.183713 +122.0374 30.220486 +123.0451 3.104099 +124.0165 1.120048 +136.0164 0.227552 +137.0243 2.162282 +152.0716 100 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0717 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +108.0216 0.244535 +122.0374 31.412607 +123.0452 3.011571 +124.0165 1.077931 +136.0162 0.191818 +137.0244 1.847113 +152.0716 100 + +# SampleName = Tramadol N-Oxide +# InChI = InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = HBXKSXMNNGHBEA-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1907 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000011001000010010000000000110001101100100101010001000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +53.0386 0.97966 +55.0178 0.703832 +55.0542 2.73717 +56.0495 1.083815 +57.0335 0.28791 +57.0573 0.299736 +58.0651 100 +62.06 2.111987 +65.0385 0.356284 +67.0542 3.469935 +68.0257 0.268536 +68.0495 1.622648 +69.0335 0.319257 +69.0698 1.391858 +70.0651 1.724672 +71.0729 1.278928 +72.0807 1.213348 +74.06 2.244494 +77.0385 2.424203 +79.0542 3.680514 +80.0495 0.132938 +81.0573 0.589071 +81.0699 2.837542 +82.0651 4.749379 +83.049 0.21061 +83.0855 1.864305 +84.0808 4.739417 +91.0542 5.271537 +92.0256 1.768218 +93.0699 4.579102 +94.0413 0.536196 +94.0651 1.715153 +95.0491 3.64399 +95.073 3.738384 +96.0807 0.282334 +97.0886 0.363033 +98.0964 0.259431 +105.0447 2.080338 +105.07 0.474157 +106.0412 0.115988 +107.0491 5.909112 +108.0807 3.240215 +109.0648 4.430215 +110.0964 18.495383 +111.0804 0.363818 +111.1043 0.136672 +115.0539 0.496818 +117.0699 0.324264 +119.0491 0.131304 +119.0603 0.376255 +119.0856 0.233617 +121.0648 31.356088 +122.0964 0.105972 +123.0803 0.112693 +123.1041 0.106051 +124.0518 0.125663 +125.0597 21.062829 +126.1277 0.621257 +128.0619 0.349448 +129.0697 0.79841 +131.049 0.58786 +131.0856 0.121451 +132.0572 0.410647 +133.0649 0.683574 +135.044 97.674105 +135.0549 10.852382 +136.0522 0.114236 +137.0597 0.783014 +141.0699 0.285898 +142.0778 0.103803 +144.057 4.277223 +145.0648 2.737277 +146.0726 1.084299 +147.0804 6.672799 +151.0755 0.112171 +155.0603 0.125961 +158.0726 3.374277 +159.0804 23.85526 +160.0883 3.536284 +161.0596 0.249026 +161.0961 0.784282 +163.0752 0.359186 +169.0647 0.124575 +169.1013 0.247475 +171.0804 0.675149 +172.0881 1.286276 +173.0961 4.324299 +175.1119 0.218685 +184.0886 0.406238 +186.1039 0.734432 +189.1275 0.110073 +191.1065 0.438296 +199.1116 0.449407 +201.1273 6.211527 +262.1803 0.986675 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +71.0504 0.516455 +99.0451 1.187482 +147.0814 0.269801 +185.097 0.144962 +201.1293 0.146001 +217.1596 0.868266 +253.159 0.145288 +283.2068 0.175368 +287.2015 0.257875 +289.2174 0.703001 +299.2375 0.148745 +323.2014 0.189424 +325.2175 1.739977 +337.2175 0.266597 +339.233 2.837727 +341.2484 1.601389 +353.2488 3.031286 +355.2643 88.758676 +357.281 0.862204 +379.2645 1.358932 +391.2633 0.197445 +393.2799 3.478397 +395.2945 0.143418 +407.2951 1.611919 +409.3113 49.07888 +423.3269 13.019595 +425.3427 100 +469.3324 57.615039 + +# SampleName = Tramadol N-Oxide +# InChI = InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = HBXKSXMNNGHBEA-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1907 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000011001000010010000000000110001101100100101010001000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +50.0151 0.162393 +51.0229 0.306196 +53.0386 3.915794 +55.0179 1.641815 +55.0542 5.571572 +56.0495 2.224563 +57.0335 0.42463 +57.0573 0.509735 +58.0651 100 +62.06 2.756779 +64.0306 0.269366 +65.0385 0.986646 +67.0416 0.473263 +67.0542 4.499856 +68.0257 0.455054 +68.0495 1.386525 +68.9971 0.102088 +69.0335 0.354217 +69.0699 1.921239 +70.0651 2.858835 +71.0729 2.177141 +72.0807 1.284405 +74.06 1.138702 +77.0385 8.50375 +78.0463 0.658428 +79.0542 7.303968 +80.0495 0.572013 +81.0335 0.574025 +81.0573 1.190766 +81.0699 2.337979 +82.0651 4.705384 +83.0492 0.280269 +83.0855 2.095156 +84.0808 6.838396 +91.0542 16.916367 +92.0256 7.541472 +93.0699 4.804014 +94.0413 1.736696 +94.0651 3.471902 +95.0491 14.302461 +95.0729 3.976929 +96.0807 0.522218 +98.0964 0.144668 +103.0541 0.580887 +105.0447 8.278914 +105.0699 2.061063 +106.0414 0.542681 +107.0491 11.245245 +108.0569 0.160271 +108.0807 2.95047 +109.0648 5.692123 +110.0964 5.942426 +111.0804 0.112006 +115.0542 1.480202 +116.0621 0.651267 +117.0698 1.232159 +118.0414 0.155477 +119.0493 0.263564 +119.0604 0.828133 +119.0855 0.480785 +120.057 0.12439 +121.0648 37.383837 +122.0966 0.142125 +124.052 0.103258 +125.0597 34.453608 +126.1278 0.104981 +127.0542 0.136933 +128.0621 1.53265 +129.0698 2.756569 +130.0412 0.115008 +130.0777 0.296914 +131.0492 1.238635 +131.0854 0.278698 +132.057 0.772252 +133.0648 0.907096 +135.044 48.284177 +135.0551 15.312261 +135.0804 3.570986 +136.0519 0.158271 +137.0596 0.114896 +141.07 0.801458 +142.0776 0.121321 +143.0491 0.136937 +143.0855 0.251092 +144.057 8.348666 +145.0648 4.29551 +146.0726 1.413267 +147.0804 5.118321 +155.0605 0.748526 +157.0649 0.679436 +157.076 0.29476 +158.0726 4.856013 +159.0804 17.580608 +160.0883 3.896508 +161.096 0.313936 +171.0803 0.951852 +172.0882 1.455111 +173.0962 2.473932 +184.0883 0.27872 +185.0959 0.104348 +186.1041 0.562679 +199.1121 0.144542 +201.1274 0.97059 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +77.0383 0.997934 +79.0542 0.819459 +95.0491 1.257256 +104.0494 100 +105.0333 3.723416 +105.0446 0.678872 +122.0598 0.156049 +132.0443 5.380658 +165.0699 1.101425 +167.0731 0.204039 +180.0806 0.268126 +181.0887 0.187963 +182.0964 95.64674 +208.0755 0.177712 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +77.0385 0.344663 +79.0542 0.10441 +95.0491 0.119394 +104.0494 18.798783 +105.0334 2.033053 +132.0443 2.822554 +165.0699 0.173949 +175.0501 0.41962 +180.0807 0.109709 +182.0964 100 +183.08 0.108871 +208.0759 0.286055 +210.0914 0.262605 +225.1022 0.377838 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +77.0385 1.567595 +79.0542 1.04741 +81.0334 0.114337 +95.0491 4.127816 +103.0412 0.120518 +104.0494 100 +105.0333 1.769003 +105.0445 2.034995 +122.0599 0.204851 +132.0443 3.093888 +165.0699 0.934757 +167.073 0.203411 +180.0808 0.212365 +182.0964 20.183136 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0826 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +77.0396 0.343946 +102.0349 52.478386 +146.0247 0.965794 +150.0321 0.253702 +180.0819 6.926218 +207.0694 0.112015 +208.0767 40.957185 +224.0715 0.104092 +251.0825 100 + +# SampleName = Bromochlorophen +# InChI = InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2 +# InChIKey = TYBHZVUFOINFDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 422.8195 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +78.9189 26.589766 +204.9061 100 +342.8931 4.698485 +386.8431 0.524177 +422.8195 14.01467 + +# SampleName = Benproperine +# InChI = InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3 +# InChIKey = JTUQXGZRVLWBCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000110000000010010100000001101110110100110011111000000011000011101101011011110111111000000000000000000000000000 +56.0495 0.180765 +58.0652 6.375072 +65.0386 0.580028 +67.0542 1.12227 +69.0699 12.366798 +70.0651 9.361407 +72.0807 3.324736 +77.0384 0.111743 +79.0543 1.127668 +82.065 0.296113 +84.0808 55.441241 +85.0886 20.633472 +86.0964 28.385907 +91.0542 88.61702 +95.0491 0.477667 +96.0808 1.394275 +97.0885 0.138092 +98.0964 4.437845 +105.0447 0.121601 +105.0698 0.146546 +107.0491 15.823268 +110.0965 0.1413 +111.1042 1.292393 +112.1121 2.041937 +115.0542 0.171484 +116.0619 0.114683 +117.0698 0.295699 +119.0491 0.425919 +119.0855 6.984504 +124.1121 3.960234 +126.1277 100 +129.0699 1.028113 +131.0856 1.926866 +132.0566 0.143729 +141.0699 0.780304 +147.0805 2.895386 +152.0621 1.185301 +153.0698 1.429504 +154.0777 0.298296 +155.0855 4.555378 +165.0699 6.951081 +166.0777 0.496544 +167.0854 0.638855 +168.0572 0.348031 +176.107 0.336296 +177.1149 0.152665 +181.0647 0.916995 +182.0731 0.170854 +183.0805 8.910309 +193.0761 1.426111 +310.2165 1.57628 + +# SampleName = Bexarotene +# InChI = InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) +# InChIKey = NAVMQTYZDKMPEU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2017 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000000000000001010001001000100110100001011000000000000101001101011000110101101111000000000000000000000000000 +303.2117 100 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0863 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +65.0384 0.493194 +79.0542 0.124929 +81.0698 0.517658 +91.0542 24.017673 +109.0647 2.085463 +119.0491 21.711374 +137.0597 100 +154.0863 0.137516 + +# SampleName = Meptazinol +# InChI = InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 +# InChIKey = JLICHNCFTLFZJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010001000000001000000000110000001000000100000001001111110100110001111000000011100011001111011011110111111000000000000000000000000000 +58.0651 1.563302 +65.0386 0.102712 +67.0542 5.009638 +69.0698 1.084574 +70.0651 1.740072 +72.0806 0.18893 +77.0384 0.742681 +79.0542 2.073666 +81.0698 1.432727 +83.0855 2.34763 +84.0807 2.725126 +86.0964 1.427721 +91.0542 2.239954 +93.0698 1.157295 +95.049 1.186755 +95.0855 3.829994 +98.0964 0.758376 +103.0542 0.660961 +105.0448 0.331451 +105.0699 3.905177 +107.0491 100 +109.1011 2.778638 +115.054 0.283876 +117.0698 0.20307 +119.0491 0.750997 +119.0855 1.738705 +121.0647 10.741512 +126.1277 2.840528 +128.0619 0.298437 +129.0697 0.283109 +131.049 0.105239 +132.0569 0.912836 +133.0647 20.440486 +135.0803 2.5791 +140.1433 0.356824 +143.0854 0.319327 +145.0645 0.414786 +146.0726 1.834695 +147.0804 13.367297 +157.0757 0.127741 +159.0806 0.489048 +160.0882 0.121645 +161.096 12.269216 +175.1115 0.74894 +177.1272 0.230166 +203.1432 0.308422 +234.1852 13.588425 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0863 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +91.0542 5.57212 +109.0648 0.542434 +119.0491 4.752408 +137.0597 100 +154.0862 1.440272 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0826 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +102.0349 100 +105.0347 0.564522 +121.0295 0.488359 +131.0376 0.13627 +146.0248 2.376461 +150.0322 0.20525 +180.0819 2.269371 +207.0691 0.527822 +208.0768 21.081258 +251.0826 11.339432 + +# SampleName = Tramadol N-Oxide +# InChI = InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = HBXKSXMNNGHBEA-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1907 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000011001000010010000000000110001101100100101010001000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +50.0151 25.2822 +51.023 50.159155 +52.0307 5.379545 +53.0022 4.65722 +53.0386 12.859375 +53.9974 1.021045 +54.0338 0.922078 +54.0464 5.014181 +55.0178 2.369194 +55.0542 3.101844 +56.0495 7.507234 +57.0334 0.255514 +57.0573 0.870657 +58.0651 30.429859 +60.0444 0.343265 +61.0073 1.426285 +62.0151 6.861261 +63.0229 100 +64.0307 37.533641 +65.0386 46.990513 +66.0464 5.617063 +67.0416 0.453422 +67.0542 1.467269 +67.9893 1.042808 +68.0495 2.208177 +68.9972 0.235599 +70.0651 0.449021 +74.0151 1.250947 +75.0229 2.795258 +76.0307 3.3259 +77.0385 25.251673 +78.0464 42.870926 +79.0543 3.170365 +80.0255 0.276391 +80.0494 0.502481 +81.0334 3.167087 +82.065 0.208116 +89.0386 12.948781 +90.0465 0.384441 +91.0542 26.578563 +92.0257 35.64235 +92.0369 3.746869 +94.0413 3.064693 +94.0652 2.503129 +95.0491 34.153462 +102.0464 10.341035 +103.0542 6.994069 +104.0619 0.284737 +105.0447 19.454487 +106.0414 0.493074 +107.0491 0.390514 +114.0466 0.243947 +115.0542 58.931633 +116.0621 2.833097 +117.0697 0.273132 +119.0491 0.375709 +121.0647 0.948224 +126.0465 2.549304 +127.0542 3.62415 +128.062 17.495974 +129.0446 0.447556 +129.0697 1.184942 +131.0492 1.673467 +139.0542 0.8213 +141.0698 1.582051 +145.0649 1.934614 +152.062 1.30501 +153.0698 0.228046 +155.0604 3.097401 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011904000018603256 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.9934 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +77.015 0.362261 +80.9735 0.233351 +97.0647 0.195289 +98.9841 62.888216 +113.0597 0.169213 +129.0103 0.128803 +139.0152 0.364443 +154.9893 4.33745 +174.9921 100 +193.0028 0.232988 +251.0001 67.421292 +326.9933 29.985585 + +# SampleName = Dropropizine +# InChI = InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 +# InChIKey = PTVWPYVOOKLBCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1598 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000010000000001001000100100110001100010110100010000101100000101110001011011101011100101101101011011111011111000000000000000000000000000 +50.0153 0.238988 +53.0387 1.276525 +54.0338 0.188732 +56.0495 10.932782 +57.0335 2.627744 +57.0573 0.414991 +58.0651 3.916174 +65.0386 1.645281 +67.0417 0.465722 +67.0543 0.343447 +68.0494 4.270341 +69.0448 0.205402 +70.0651 42.11732 +71.0491 0.270812 +72.0807 3.621617 +74.06 2.688468 +75.044 1.010922 +77.0385 10.274961 +78.0464 1.988318 +79.0542 6.700791 +80.0495 2.049374 +81.0335 0.432116 +81.0573 0.179135 +82.0651 3.92786 +83.0604 0.266721 +84.0807 6.843407 +91.0542 15.681615 +92.0494 5.098448 +93.0573 7.953921 +93.0698 5.850439 +94.065 4.01583 +95.0491 25.521672 +96.0808 1.141222 +97.076 0.312161 +100.0757 5.797735 +103.0542 17.784919 +104.0495 63.832427 +105.0447 10.518829 +105.0573 2.642413 +105.0698 1.636102 +106.0651 11.694967 +110.06 0.468102 +115.0542 1.10634 +116.0496 0.229715 +116.0623 0.321881 +117.0572 7.924433 +117.0697 0.771425 +118.065 36.992219 +118.0862 4.669693 +119.0729 5.872675 +120.0807 100 +130.0652 4.519742 +131.0603 3.366082 +131.0729 3.480606 +132.0807 25.01441 +133.0759 0.218086 +133.0888 0.347376 +134.0965 1.34597 +143.0732 0.491961 +144.0684 0.355049 +144.0808 4.031529 +145.076 10.344741 +146.0965 1.446141 +147.0913 0.752027 +157.0763 0.282169 +158.097 0.184098 +159.0917 8.876169 +160.0995 27.142711 +171.0916 0.422382 +173.1074 2.160901 +174.1152 0.828635 +185.1077 0.218514 +186.1152 1.425484 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03609600003073865 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.9788 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +89.0272 0.103935 +105.0221 5.852827 +135.0201 13.861687 +140.9988 2.650222 +149.0119 0.553804 +151.991 1.928114 +170.9968 100 +171.9806 0.215693 +179.0099 4.021747 +215.0147 0.523545 +223.0279 0.255947 +231.0093 0.605722 +243.0093 1.856958 +257.9964 0.267072 +259.0038 0.756478 +289.0023 1.225841 + +# SampleName = Bexarotene +# InChI = InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) +# InChIKey = NAVMQTYZDKMPEU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2017 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000000000000001010001001000100110100001011000000000000101001101011000110101101111000000000000000000000000000 +257.1538 0.133321 +301.1961 0.759077 +303.2116 100 +305.1902 1.261196 +317.1912 0.159454 +319.2063 0.168108 +335.2014 0.126689 +347.2014 7.951464 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1594 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +79.0543 0.224697 +89.0383 0.360154 +90.0463 0.29283 +91.0541 0.667409 +103.0542 0.473206 +105.0698 0.120851 +115.0542 2.840035 +116.062 2.261567 +117.0572 3.107964 +117.0698 6.993306 +118.065 0.357539 +127.0542 0.240506 +128.0495 0.40814 +128.0619 0.590573 +129.0698 0.343486 +130.0651 3.038401 +131.0729 0.242483 +142.0652 2.641276 +143.073 100 +144.0807 39.915792 +145.0646 1.012834 +145.0885 0.116608 +145.101 0.319174 +146.0601 0.359782 +153.0698 0.283378 +154.0651 0.689149 +154.0777 0.191791 +155.0604 1.485334 +155.0728 0.442213 +155.0856 0.435395 +156.0808 5.309836 +157.0886 12.614779 +158.0964 1.521207 +167.073 4.820735 +168.0808 4.568266 +169.0885 0.560391 +170.0962 1.096984 +171.1046 0.86062 +172.112 19.12222 +180.0807 12.351641 +181.0885 7.962017 +182.0965 4.462123 +183.0678 0.235428 +183.1041 0.389858 +184.112 0.527975 +185.12 0.397273 +186.1276 0.235665 +193.0884 0.657997 +194.0964 8.891861 +195.1042 6.083873 +196.112 4.360855 +197.1203 0.353131 +198.0914 0.352374 +198.1277 0.280468 +199.0942 0.397594 +200.1434 0.107673 +207.1042 0.232304 +208.0759 0.542186 +208.1122 2.190881 +209.1199 2.394575 +210.1277 4.335289 +211.0996 0.102782 +211.1351 0.279099 +222.0913 0.562673 +222.1276 0.279707 +223.099 0.285291 +224.1071 0.201726 +224.1433 0.548224 +236.107 0.238178 +238.1223 0.228001 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1281 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +94.065 0.155581 +95.0492 0.180446 +107.0491 35.356737 +108.0443 0.592806 +122.06 3.182966 +135.0439 0.322393 +150.055 6.096364 +163.1117 100 +168.0654 5.722369 +191.1064 0.21507 +206.1175 0.255849 +207.1255 0.274196 +224.1281 48.141123 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1248 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +55.0542 0.101446 +57.0699 0.11371 +67.0542 0.566537 +85.0647 1.314426 +103.0753 0.674214 +135.0299 0.219315 +152.0566 47.924034 +153.04 0.152591 +254.1246 100 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0965 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +53.0386 0.685176 +55.0542 3.007421 +57.0335 0.26307 +65.0385 0.333829 +67.0542 16.415587 +77.0385 0.283084 +79.0542 21.60413 +80.0621 0.152144 +81.0699 100 +83.0492 0.142213 +83.0856 0.12215 +91.0543 0.363755 +93.07 3.447697 +95.0855 58.950333 +99.0805 2.688932 +103.0542 0.367931 +105.0699 7.078865 +123.0805 4.185649 +141.091 0.304025 + +# SampleName = Pheniramine-N-oxide +# InChI = InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = OBBDJQMNZLQVAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.1648 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001011000010010000000000110000001100010101000000001100110110110110000001000011000101101111001011010111111000000000000000000000000000 +196.1121 100 +257.1649 0.171438 + +# SampleName = Bromochlorophen +# InChI = InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2 +# InChIKey = TYBHZVUFOINFDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 422.8195 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +78.9189 6.089506 +204.9059 13.86978 +342.8933 1.244882 +422.8196 100 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1136 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +57.9934 28.551365 +59.0012 1.17554 +59.9852 0.191746 +71.0502 0.721666 +92.0268 1.022375 +93.0346 25.993731 +95.0138 0.754178 +102.0349 1.067195 +106.0425 0.252043 +108.0217 1.139228 +118.03 11.588733 +119.0377 4.224708 +120.0455 2.113626 +121.0294 0.234937 +123.0452 1.356929 +130.017 0.465352 +134.0246 0.20567 +146.0247 5.726617 +147.0325 2.14411 +148.0403 1.476179 +149.0243 2.639179 +151.0274 0.180648 +162.0072 0.178465 +165.0431 1.122804 +193.0869 0.169886 +204.0179 0.230647 +222.1136 100 +237.1017 0.131635 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0863 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +91.0542 4.930393 +109.0647 0.515122 +119.0491 4.894693 +137.0597 100 +154.0862 1.154828 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007099999947968172 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.1783 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +64.0192 0.203742 +65.0032 0.515668 +65.0145 0.438415 +65.0396 0.375701 +65.9985 1.807729 +66.0097 0.698016 +67.0302 21.966278 +68.0141 0.104239 +70.0298 0.448586 +77.0146 0.720931 +80.0268 0.137249 +81.0346 1.668076 +81.0459 4.718673 +89.9986 0.146454 +90.0099 0.183877 +90.0349 1.192723 +91.019 2.085522 +91.0302 0.465108 +92.0506 6.838874 +93.0346 2.236655 +105.0221 0.20393 +105.0332 0.112111 +106.0285 1.881718 +107.0378 2.696931 +108.0218 13.589966 +108.0456 16.660035 +109.0295 100 +110.0722 0.140404 +117.0096 0.156232 +117.046 0.336684 +118.03 4.755192 +119.0251 11.457232 +120.033 0.847734 +120.0456 1.200425 +121.0295 0.329165 +121.0409 0.513091 +130.0171 1.009064 +131.0252 0.162571 +132.0331 0.338191 +132.0454 0.594027 +133.0284 0.130604 +133.0407 0.878713 +134.0248 2.999535 +134.0361 0.169137 +134.0611 0.680021 +135.0452 1.964624 +142.0412 0.163816 +143.0255 0.251812 +144.0203 9.981106 +145.0043 0.375369 +145.0282 5.932738 +145.0406 2.775342 +146.0359 1.024193 +147.02 4.342142 +148.0277 0.864851 +157.0282 0.137686 +157.0519 0.36478 +158.0121 1.021987 +158.036 0.675823 +159.0202 0.125716 +159.0439 0.40326 +159.0565 0.399284 +159.0678 0.167307 +160.0516 1.94306 +161.0353 0.193039 +161.047 0.492007 +171.0439 0.400293 +171.0677 0.156489 +172.0153 1.765841 +172.0516 8.297953 +173.0234 0.347829 +173.0355 0.138184 +173.0468 0.38301 +173.0592 1.987792 +174.0302 0.101076 +174.0546 1.716469 +174.0672 0.407432 +184.0522 0.179268 +185.0469 2.291361 +185.0595 0.20341 +185.0833 0.144362 +186.0547 13.25783 +187.0392 0.328956 +187.0626 6.27677 +188.0341 0.160478 +188.0468 0.548085 +188.0705 0.891675 +189.0418 1.089376 +199.0626 0.786637 +200.0703 0.631314 +201.042 0.194887 +201.0547 0.548984 +201.0784 1.06121 +202.0501 0.520609 +211.0627 0.114125 +213.0419 2.111695 +213.0783 1.318968 +214.0497 6.914257 +215.0575 4.14217 +216.0655 0.126467 +227.0579 0.116489 +228.0654 0.16247 +228.0896 0.197875 +229.0735 0.179543 +229.0971 0.425304 +230.1047 1.163256 +233.0689 0.387388 +241.0734 0.162112 +258.0998 0.159255 + +# SampleName = Dibucaine +# InChI = InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) +# InChIKey = PUFQVTATUTYEAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04683199995270115 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.2333 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000001100000110001110000010110001001111111111110110011101001000011101111101111001011111111111000000000000000000000000000 +57.0699 2.554115 +70.0288 0.521177 +72.0808 2.564784 +74.0964 5.027556 +86.0964 0.444104 +89.0383 0.55859 +100.1121 6.514432 +116.0495 35.39004 +118.0652 0.238247 +128.0493 0.491882 +130.0652 1.093727 +132.0443 0.795228 +134.0601 0.126397 +143.0608 0.239585 +143.0731 0.390552 +144.0445 55.208186 +145.0523 0.589762 +146.0601 4.132331 +153.0448 0.109737 +154.0653 0.125318 +156.0445 0.397933 +157.0886 0.555866 +158.0601 2.85404 +158.0966 0.496466 +159.0679 0.245764 +159.0918 0.314233 +160.0758 0.858886 +162.055 0.995628 +167.073 0.282043 +169.0762 0.336803 +170.0602 1.399605 +170.0965 0.584302 +171.0554 14.087935 +172.0393 55.979924 +173.0832 0.110459 +176.0707 0.283569 +182.0966 0.989996 +183.1042 0.282767 +184.0759 0.123023 +185.0836 0.235083 +186.0791 0.267258 +187.0867 4.263111 +189.066 0.12705 +197.071 0.282979 +198.1278 0.32796 +199.0867 0.132522 +199.1231 0.321204 +200.107 2.319083 +202.1228 0.968347 +209.1076 0.123052 +215.0817 100 +225.1386 0.750251 +227.1179 3.312027 +228.1019 5.609813 +243.1493 1.282759 +245.1288 0.113024 +253.1336 0.60615 +271.1442 18.915536 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +50.0151 1.061451 +51.0229 0.760021 +53.0022 2.602325 +53.0386 2.920887 +53.9975 0.402237 +55.0179 3.744013 +61.0073 0.107187 +62.0151 1.331417 +63.023 6.536743 +64.0307 0.358675 +65.0386 100 +66.0102 0.112332 +66.0464 0.647467 +67.0179 8.17915 +67.9893 0.616162 +68.0256 0.117724 +68.9971 33.866122 +69.0335 6.576488 +71.0128 0.390874 +74.0151 0.368502 +75.0229 3.081984 +77.0386 2.997952 +78.0464 1.428024 +79.0178 2.744229 +79.0542 2.107258 +81.0335 3.22024 +83.0128 1.055572 +85.0285 0.230619 +89.0386 7.292907 +90.0101 0.241664 +90.0465 0.871533 +91.0543 69.133465 +92.0257 0.226427 +92.9972 0.260011 +93.0336 0.277192 +94.0414 0.734166 +95.0128 0.932047 +95.0492 7.523489 +96.0207 0.124149 +97.0285 2.090652 +101.0386 0.514641 +102.0465 1.490237 +103.0543 5.205422 +105.0336 2.10799 +105.0448 3.615867 +105.0699 0.417803 +106.0414 0.388802 +107.0492 5.97441 +108.0207 0.743013 +109.0285 0.305989 +111.0077 0.539701 +111.044 0.793331 +113.0386 0.236516 +115.0543 45.707788 +116.0621 1.896821 +117.0335 0.236854 +117.07 0.850195 +118.0413 2.013254 +119.0492 1.548188 +121.0285 2.776878 +121.0398 0.792221 +124.0156 0.496901 +125.0389 0.237654 +126.0312 0.357054 +126.0465 1.878647 +127.0543 2.502991 +128.0621 4.655295 +129.0337 0.125729 +129.0448 1.130961 +129.07 0.692679 +130.0415 0.104236 +131.0492 3.070846 +132.0571 0.35468 +134.0364 0.142309 +135.0441 0.52335 +137.0235 0.121389 +139.0543 6.170938 +140.0621 1.918795 +141.0699 5.927239 +142.0413 0.127831 +143.0491 0.371231 +144.0571 1.828559 +145.0284 0.789799 +145.0649 1.825917 +147.0441 0.608916 +149.0234 0.365045 +150.0312 0.351601 +150.0465 1.944879 +151.0544 0.615647 +152.0621 3.964297 +153.0183 5.458112 +155.0493 2.149215 +155.0603 2.976402 +157.065 0.725245 +159.0441 0.25799 +163.0392 0.44056 +167.0495 0.123552 +168.0571 3.717665 +169.0649 2.740779 +171.0442 0.77153 +179.0497 0.398389 +179.0606 0.703333 +181.0652 0.101951 +183.0443 0.106624 +184.0521 0.129038 +185.0599 0.380379 +187.0391 0.120471 +195.0438 0.126032 +197.0598 1.332116 +200.0469 0.245328 +213.0549 0.34361 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03609600003073865 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.9788 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +65.9987 0.189958 +88.0194 0.621184 +89.0272 0.720084 +105.0221 30.287098 +121.017 0.955396 +135.0201 45.22459 +140.9988 5.244608 +149.0119 1.60281 +151.9909 7.566974 +170.9968 100 +179.0099 4.038997 +215.0147 0.53482 +231.0096 0.16098 +243.01 0.902494 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1136 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +57.9934 52.878997 +59.0013 2.026736 +71.0504 0.622087 +82.0061 0.812593 +92.0268 18.294894 +93.0347 6.016057 +95.0139 11.681086 +102.035 1.816956 +106.0425 1.120886 +108.0217 13.819599 +118.03 100 +119.0378 0.805681 +120.0455 9.665618 +123.0087 1.796319 +123.0452 7.982926 +130.0177 0.538419 +134.0246 0.565116 +146.0247 10.405396 +147.0328 0.428734 +148.0405 3.236766 +149.0246 0.444699 + +# SampleName = Tramadol N-Oxide +# InChI = InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = HBXKSXMNNGHBEA-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1907 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000011001000010010000000000110001101100100101010001000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +58.0651 53.555536 +62.06 0.588091 +72.0807 0.131021 +74.06 2.650749 +81.0699 0.172 +82.065 0.13685 +93.0699 0.194975 +107.0493 0.152123 +109.0647 0.339129 +110.0964 10.802502 +111.0803 0.152229 +121.0647 2.053391 +125.0597 0.171808 +126.1276 0.392429 +135.044 42.830509 +137.0596 0.466988 +145.0646 0.139402 +147.0803 0.408758 +159.0804 1.506283 +173.0965 0.350278 +189.1271 0.254712 +191.1065 1.773622 +199.1114 0.295054 +201.1273 16.433171 +217.1221 0.509285 +219.1378 0.679973 +244.1691 0.183213 +262.1801 100 +280.1906 58.371569 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1751 +# NumPeaks = 129 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +56.0496 0.239438 +58.0652 54.003848 +65.0386 1.606228 +67.0542 1.670074 +68.0495 0.585 +69.0335 0.987508 +69.0574 0.393277 +70.0651 26.210639 +71.0129 0.305519 +71.0729 1.759659 +72.0807 3.886716 +77.0386 1.939065 +79.0542 2.47417 +81.0335 0.28963 +81.0699 3.965182 +82.0651 4.358062 +84.0808 96.111206 +85.0886 8.309131 +89.0383 0.394525 +91.0542 57.035322 +93.0698 13.205759 +94.0411 0.335564 +95.0491 10.814754 +103.0542 1.758375 +104.0621 1.312188 +105.0448 2.591916 +105.0699 4.18121 +107.0491 2.260047 +109.0648 16.912836 +115.0542 45.831939 +116.062 1.216335 +117.0698 65.606591 +119.0491 17.798296 +120.057 1.022858 +121.0647 8.204369 +123.044 60.760933 +128.062 8.803634 +129.0698 31.757373 +131.0491 10.066079 +131.0856 1.344546 +133.0648 1.409127 +135.0438 0.549281 +137.0597 49.224792 +141.0698 57.248388 +142.0778 5.436371 +143.0856 3.944436 +144.0568 0.325055 +145.0647 2.404767 +147.0442 1.964803 +149.06 2.254778 +153.0698 1.255472 +155.06 0.360857 +155.0854 0.497366 +157.0653 0.641467 +158.0967 1.672086 +159.0804 0.308397 +161.0599 2.295334 +165.0547 100 +165.0692 5.434771 +166.0777 2.298639 +167.0857 1.166968 +169.0648 3.12885 +170.0966 0.35954 +171.1042 0.397308 +172.1121 1.598795 +173.1198 2.622711 +177.07 0.299762 +178.0777 19.027258 +179.0855 45.173252 +180.0932 0.39185 +181.0649 0.402416 +181.1014 1.600695 +183.0805 0.541633 +186.1281 0.585006 +187.0754 0.352414 +189.0546 6.09346 +189.0694 2.335532 +190.0777 6.026024 +191.0855 17.05748 +192.0933 0.629694 +193.1013 11.873883 +194.0724 1.130974 +195.0805 0.528322 +201.0693 0.279106 +202.0777 6.173735 +203.0855 19.816808 +204.0934 37.2749 +205.0649 6.560924 +205.1013 13.817024 +206.0727 4.423294 +206.1093 1.501089 +207.0805 18.226789 +208.0884 1.839144 +209.0961 0.489607 +214.0778 0.51058 +215.0857 14.753496 +216.0936 1.740113 +217.1013 8.12819 +218.0729 6.583723 +218.1091 1.585422 +219.0805 34.372799 +219.1168 21.960415 +220.0882 3.373633 +221.0961 24.318644 +223.075 2.343032 +223.1121 0.32298 +227.0853 2.269141 +228.0933 13.945961 +229.1013 59.265347 +230.109 1.655522 +231.0805 30.759123 +232.0883 83.051582 +233.0961 14.529386 +234.1039 11.895246 +239.0702 0.467662 +245.0963 2.971592 +246.104 3.166646 +247.1118 61.845352 +249.0912 0.405748 +252.0781 10.416621 +253.0859 5.081795 +257.0968 0.250001 +263.0698 0.518207 +265.0863 1.310201 +277.0861 0.372698 +278.0934 0.473847 +293.118 1.005472 +308.1289 0.490381 +338.1748 0.524742 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03609600003073865 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.9788 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +65.9986 1.732039 +88.0193 2.448608 +89.0272 4.12124 +105.0221 100 +116.0141 2.001228 +120.0091 0.523661 +121.017 1.93872 +133.0169 0.443362 +135.0202 80.640475 +140.9989 6.258898 +149.0118 1.898993 +151.9909 17.718788 +170.9968 76.2487 +179.0099 1.580061 + +# SampleName = Bexarotene +# InChI = InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) +# InChIKey = NAVMQTYZDKMPEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.2162 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000000000000001010001001000100110100001011000000000000101001101011000110101101111000000000000000000000000000 +111.1167 0.185094 +265.1229 0.135203 +279.1381 0.435691 +293.1534 0.451937 +304.2145 0.124498 +349.216 100 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +55.0189 1.160243 +59.0138 100 +65.0397 0.535859 +67.0189 0.165947 +68.9983 0.386902 +81.0346 0.149735 +89.0398 0.185019 +91.0554 0.391843 +93.0345 0.977432 +95.0503 0.114809 +102.0474 0.561765 +103.0554 0.738289 +107.0503 0.488337 +108.0219 0.132787 +115.0553 3.298864 +117.0345 0.987882 +119.0502 0.979955 +121.0294 0.798973 +129.0347 0.345373 +129.071 0.146308 +130.0423 2.889589 +131.0501 2.327131 +133.066 0.14145 +134.0372 0.153289 +135.0453 0.157179 +139.0557 0.125028 +141.0712 0.393904 +143.0502 6.060923 +145.0296 1.85837 +145.066 0.32935 +146.0377 0.158945 +147.0452 1.199143 +154.0427 0.145067 +156.0579 0.54959 +157.0659 0.789574 +158.0373 1.474622 +159.0455 0.427064 +161.0612 0.109321 +165.0709 1.811479 +167.0501 1.468272 +169.0659 1.073064 +171.0451 1.082169 +173.0242 0.654789 +174.0323 0.103391 +179.0868 0.589247 +180.0582 0.839766 +181.0661 0.691145 +182.0371 0.126037 +183.0455 0.44254 +183.0814 0.104379 +187.0395 0.150513 +189.0711 0.465649 +191.0502 0.711374 +193.0658 3.712197 +195.045 0.809277 +195.0816 0.445484 +197.0606 0.140672 +202.0788 1.138038 +204.0579 0.739655 +205.0664 0.528815 +206.0736 0.974761 +207.0815 1.251375 +208.0533 0.319299 +209.0611 0.342051 +217.0657 1.842389 +218.074 0.191327 +219.0815 2.576241 +221.0609 0.41285 +230.0736 3.482285 +231.0814 1.657917 +232.0535 0.373507 +232.0892 0.608046 +233.0615 0.341231 +233.0976 0.341125 +243.0817 0.484384 +244.0892 0.144121 +245.0606 1.134674 +245.0966 0.157852 +246.0691 0.433709 +247.0763 1.296836 +258.0685 1.145356 +259.0763 0.823344 +260.085 0.370459 +261.0919 0.192042 +274.0644 0.152237 +275.0712 0.173181 + +# SampleName = Benproperine +# InChI = InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3 +# InChIKey = JTUQXGZRVLWBCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000110000000010010100000001101110110100110011111000000011000011101101011011110111111000000000000000000000000000 +84.0806 0.108388 +126.1277 0.775738 +310.2165 100 + +# SampleName = Bexarotene +# InChI = InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) +# InChIKey = NAVMQTYZDKMPEU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2017 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000000000000001010001001000100110100001011000000000000101001101011000110101101111000000000000000000000000000 +303.2116 4.571124 +347.2014 100 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03466000003982117 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1248 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +53.0023 0.477737 +55.0291 2.865705 +55.0543 1.033942 +57.0335 0.751512 +57.0699 1.298343 +65.0134 0.500173 +65.0385 2.659922 +67.0542 14.616446 +67.9893 0.158072 +68.0131 0.875205 +80.0243 4.615191 +82.0399 6.048577 +83.024 0.76684 +85.0647 0.213172 +92.0243 0.467772 +93.0083 2.816516 +97.0272 0.12716 +98.0349 0.198378 +107.0352 6.949716 +109.0508 6.057724 +110.0348 50.182816 +128.0454 15.117516 +134.0461 4.826401 +135.03 84.841228 +136.014 2.118904 +152.0567 32.549018 +153.0406 100 +154.0246 1.71774 +155.0448 0.13642 +167.056 0.12018 + +# SampleName = Benproperine +# InChI = InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3 +# InChIKey = JTUQXGZRVLWBCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000110000000010010100000001101110110100110011111000000011000011101101011011110111111000000000000000000000000000 +58.0652 1.517882 +67.0543 0.166447 +69.0699 2.739264 +70.0651 2.078998 +72.0807 0.991922 +79.0543 0.181724 +84.0808 14.138752 +85.0886 14.106882 +86.0964 14.504864 +91.0542 21.507776 +98.0964 1.383953 +105.0699 0.169285 +107.0491 8.777406 +111.1044 0.297273 +112.112 1.327737 +119.0855 7.453566 +124.1121 1.177754 +126.1277 100 +128.1433 0.20456 +129.07 0.212878 +131.0856 1.123032 +147.0805 3.20482 +155.0855 0.418383 +165.0698 0.454249 +177.1147 0.243096 +183.0805 2.829427 +193.0757 0.141749 +310.2166 28.833767 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0863 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +63.0228 0.339999 +65.0386 18.280499 +79.0542 1.283641 +81.0699 1.278326 +89.0385 0.226655 +91.0542 100 +94.0412 0.638736 +95.049 0.228332 +107.0491 0.277742 +109.0648 0.752598 +119.0491 10.5169 +137.0597 3.289519 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +57.0335 0.352433 +61.0284 0.107881 +69.0334 0.240344 +71.0127 0.174532 +73.0284 0.359354 +85.0283 0.524902 +97.0283 0.167047 +115.0389 0.333826 +119.0352 0.312821 +133.0496 0.144598 +136.0618 100 +137.0456 0.137688 + +# SampleName = Bupivacaine +# InChI = InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) +# InChIKey = LEBVLXFERQHONN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951600001528277 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2274 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001110010010100000000011101111110110001011000101011101101101111001011110111111000000000000000000000000000 +56.0495 0.115592 +57.0699 0.404307 +67.0542 0.122667 +70.0651 0.567498 +84.0808 12.401318 +98.0964 12.51992 +112.1121 1.115959 +132.0808 0.126874 +140.1435 100 +150.0914 0.385649 + +# SampleName = Dropropizine +# InChI = InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 +# InChIKey = PTVWPYVOOKLBCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1598 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000010000000001001000100100110001100010110100010000101100000101110001011011101011100101101101011011111011111000000000000000000000000000 +70.0651 0.503074 +84.0807 0.650499 +100.0756 0.153588 +114.0914 0.226869 +118.0651 0.130805 +118.0862 2.444785 +120.0806 1.047464 +132.0807 1.010896 +146.0965 0.109554 +160.0995 1.929279 +162.1147 0.117399 +163.1228 0.332729 +175.1229 1.358901 +189.1386 1.564647 +190.1101 0.108453 +219.1493 1.841325 +235.1442 0.509886 +237.1597 100 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +471.3468 100 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1594 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +79.0542 0.279217 +83.0492 0.15372 +90.0464 0.104406 +91.054 0.130295 +115.0539 0.915842 +116.0491 0.110315 +116.0621 0.575953 +117.0573 0.968723 +117.0698 4.642652 +118.0651 0.400411 +128.062 0.324657 +129.0697 0.333461 +130.0651 3.156189 +131.073 0.112569 +142.0653 0.756548 +143.073 84.751463 +144.0808 68.174676 +145.0647 0.404141 +145.0886 0.474358 +145.101 0.686252 +146.0602 0.124558 +146.0963 0.335052 +153.0698 0.264076 +154.0649 0.439533 +155.0604 0.656338 +155.073 0.307416 +155.0855 0.62024 +156.0808 1.946296 +157.0886 10.974045 +158.0965 1.67484 +160.0755 0.271773 +167.073 2.464663 +168.0808 4.578046 +169.0884 0.676879 +170.0965 0.852252 +171.1044 1.029047 +172.112 100 +173.1153 0.250935 +179.0855 0.22735 +180.0808 7.106452 +181.0886 8.334656 +182.0965 7.977394 +183.0678 0.10913 +183.1043 0.40442 +184.112 0.365749 +185.1201 0.698125 +186.1276 0.544272 +193.0886 0.267747 +194.0965 5.164194 +195.1043 12.322047 +196.1121 8.176182 +197.1199 1.206956 +198.0912 0.419535 +198.1279 0.498528 +200.1434 0.700501 +208.0759 0.650191 +208.1122 2.028164 +209.12 5.065902 +210.1278 9.931483 +211.0993 0.314991 +211.136 1.348862 +215.1261 0.244849 +222.0914 0.596383 +222.1278 0.717192 +223.0993 0.974697 +224.107 0.491257 +224.1433 4.652552 +226.0863 0.385054 +226.1227 0.316888 +226.1589 0.103204 +228.1384 1.314093 +229.1415 0.331842 +236.1065 0.102306 +237.1144 0.593372 +238.1227 0.289433 +239.1304 0.300193 +241.1092 0.115272 +252.1383 0.47136 + +# SampleName = Linezolid +# InChI = InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 +# InChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1511 +# NumPeaks = 179 +# MolecularFingerPrint = 000000000000000000000010000000000000000001000000000000001000010000000000001001010010111001010011010100000110111100011111111001111001111011110111111101011111111111111000000000000000000000000000 +56.0495 30.95243 +60.0444 2.615487 +68.0495 0.255388 +70.0651 0.347909 +72.0443 1.833711 +74.06 1.071414 +83.029 0.300828 +84.0443 2.80609 +85.0521 2.936457 +86.06 0.916712 +91.0544 0.296906 +92.0498 0.259442 +97.0447 0.369301 +98.06 2.152085 +103.0541 0.371336 +104.0495 1.660821 +105.0446 0.298164 +106.065 0.550394 +107.0288 0.242395 +109.0447 2.260998 +110.04 0.457414 +110.0526 0.431913 +111.0478 2.829361 +112.0557 0.438037 +115.0541 3.232329 +116.0495 1.885861 +116.0703 0.408508 +117.0571 2.836449 +118.065 1.995362 +122.0399 2.766767 +122.0527 0.229143 +123.0356 0.303582 +123.0478 3.262321 +123.0603 0.357999 +124.0556 10.124644 +125.0509 4.387766 +125.0633 0.478933 +126.0587 1.039292 +126.0713 1.123887 +128.0494 0.364325 +129.0574 0.302206 +130.0651 3.821154 +131.0603 4.650401 +131.0732 0.291124 +132.0683 0.457026 +132.0807 0.36429 +133.0449 0.338196 +133.076 2.390885 +134.0401 0.300715 +134.0601 2.766968 +135.0478 40.784142 +136.0556 18.450681 +137.051 7.479492 +137.0634 19.247932 +138.0587 2.689115 +138.0713 4.7552 +139.0664 5.447501 +140.0494 0.239893 +140.0741 0.429618 +142.0528 0.429845 +142.0652 7.526021 +143.0604 3.575617 +143.073 0.969358 +144.0554 0.259518 +144.0808 2.992451 +145.0761 1.69834 +146.0399 2.380156 +146.0529 0.300785 +147.0481 0.354049 +147.0602 0.394241 +147.0916 1.401433 +148.0556 100 +149.051 21.116445 +149.0635 31.80642 +150.0588 6.920946 +150.0713 15.345305 +151.0666 35.414968 +152.0744 15.939711 +153.0822 21.014623 +154.0651 2.804472 +154.09 1.254848 +155.0602 0.589856 +156.0681 5.586399 +156.0808 0.340839 +157.0761 4.208825 +158.0839 0.937944 +158.0968 0.315524 +159.0916 2.986711 +160.0434 0.325058 +161.0511 2.119607 +161.0633 4.437336 +162.0713 34.577862 +163.0665 61.146408 +163.0789 4.298543 +164.0505 1.686854 +164.0743 5.365653 +164.0868 2.226606 +165.0822 45.347388 +166.0899 1.949213 +167.0978 4.624224 +168.0686 1.579599 +168.0808 0.425299 +169.0759 38.432918 +170.0837 3.587271 +170.0961 0.31515 +171.0916 10.346193 +172.0556 9.526972 +173.0634 1.480499 +173.1074 0.564233 +174.0587 37.749733 +174.0713 3.335031 +175.0666 6.462063 +175.0792 0.936788 +175.0864 0.34872 +176.0745 8.490445 +176.0869 1.235109 +177.0457 2.703484 +177.0822 22.002244 +178.0901 3.484256 +179.0614 5.022808 +179.0978 15.170902 +180.0815 2.435303 +180.0931 2.339769 +181.0776 3.772321 +181.0896 12.835046 +182.0835 0.965926 +183.0563 0.565873 +183.0917 1.162534 +184.0996 0.391461 +185.1075 4.665797 +187.0665 11.808739 +188.0744 3.063292 +188.0873 0.487022 +189.0822 29.992775 +190.09 10.722123 +190.1025 0.688608 +191.0978 47.006002 +192.0819 0.943264 +192.1054 1.725429 +194.0848 0.900723 +195.0927 42.28894 +196.0641 1.823412 +196.1005 13.501463 +197.0719 7.37178 +197.108 6.325697 +201.082 1.395995 +202.0899 0.896616 +203.0978 1.165268 +203.1178 1.135964 +204.1061 0.302172 +205.0773 2.138161 +205.1136 1.175767 +206.0854 0.338341 +206.1087 0.296712 +207.0929 1.137277 +208.1133 0.395019 +208.1246 0.305396 +209.1084 15.289176 +210.1116 0.957506 +215.1179 10.947825 +217.1135 4.415523 +221.1085 3.365326 +222.1035 1.653676 +222.1157 0.459298 +223.0872 2.328906 +223.1242 3.123298 +233.1086 0.493271 +235.124 11.386836 +238.0984 3.450031 +239.1192 0.569283 +241.0983 5.328107 +244.1441 0.521904 +246.1235 0.97166 +249.1273 1.46146 +250.0986 1.229641 +251.1062 2.335353 +252.1142 6.650906 +278.1298 1.377866 +296.1405 4.029369 + +# SampleName = Tramadol N-Oxide +# InChI = InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = HBXKSXMNNGHBEA-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1907 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000011001000010010000000000110001101100100101010001000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +50.0151 17.290514 +51.023 26.259163 +52.0308 1.95483 +53.0022 3.911191 +53.0386 21.611917 +53.9974 1.312806 +54.0464 6.934634 +55.0178 3.498386 +55.0542 9.415657 +56.0495 13.156038 +57.0334 0.844813 +57.0573 1.119715 +58.0651 86.68259 +60.0444 0.348396 +61.0072 0.459575 +62.015 3.180701 +63.0229 58.746296 +64.0307 43.275251 +65.0386 62.0948 +66.0464 6.465997 +67.0416 2.02173 +67.0542 3.830812 +68.0495 2.082613 +69.0573 0.349987 +69.0698 0.880235 +70.0651 2.616162 +71.073 0.47454 +72.0809 0.24282 +75.0228 0.867223 +76.0307 1.439595 +77.0385 47.881202 +78.0464 63.130139 +79.0542 8.277232 +80.0256 0.836944 +80.0494 1.996301 +81.0335 5.277214 +81.0572 0.856635 +82.0652 1.238245 +84.0808 2.959915 +89.0386 6.425949 +90.0465 1.608765 +91.0542 64.234672 +92.0257 100 +92.0369 8.464562 +93.0701 0.267557 +94.0413 8.469355 +94.0652 7.04752 +95.0491 73.840733 +102.0464 8.891991 +103.0542 14.046696 +104.062 1.823812 +105.0447 44.044212 +106.0414 2.754934 +107.0491 1.749005 +108.057 0.291072 +108.0807 0.261087 +109.0649 0.485671 +114.0466 0.251087 +115.0542 78.18463 +116.062 10.867952 +117.0698 3.093807 +118.0411 0.376865 +119.0489 0.362856 +121.0648 4.763435 +125.0598 1.019926 +126.0463 1.51291 +127.0543 4.257439 +128.062 31.591162 +129.0447 0.274818 +129.0698 4.81836 +130.0414 0.374504 +131.0491 3.812332 +132.0568 0.237582 +135.055 0.372352 +139.0543 0.313898 +141.0698 2.857622 +143.0488 0.277524 +144.057 3.681796 +145.0648 4.860679 +152.0621 1.280019 +153.0697 1.516651 +155.0603 6.729212 +157.0648 0.973619 +165.0697 0.25552 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03313199999865901 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.0347 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +50.0153 1.251871 +51.0231 1.058483 +53.0387 13.971794 +115.0542 0.425824 +138.0276 4.324355 +139.0538 0.341232 +140.0492 1.339074 +141.0698 2.501952 +142.0778 0.779013 +151.0184 6.10296 +153.0574 0.213289 +154.0651 0.950305 +162.0106 4.445342 +164.0261 9.622871 +165.0387 0.755619 +166.0652 9.367655 +167.073 55.134303 +168.0808 97.285022 +169.0324 1.496611 +169.0448 0.230732 +169.076 0.379296 +170.0528 3.250008 +170.0595 0.340348 +171.0478 0.280487 +172.0555 2.151217 +172.9966 2.746221 +174.0105 5.584512 +175.0184 7.005407 +176.0306 0.91162 +177.0392 1.45651 +177.0573 2.439402 +180.0212 0.911752 +182.0165 2.235924 +182.0335 1.619565 +182.0404 0.226066 +183.996 3.179458 +184.0365 0.643871 +184.0557 1.061334 +184.9963 2.250273 +185.0449 8.476336 +185.0636 4.748819 +185.9918 1.736303 +186.0353 0.231001 +186.0716 0.350377 +187.0556 1.068695 +188.0261 24.158165 +188.0428 1.462424 +189.0385 21.596312 +190.0463 1.956225 +192.0011 8.125928 +193.0522 0.870794 +194.0406 0.230658 +194.0603 0.932116 +195.048 5.90526 +196.0372 0.345791 +196.0557 4.703093 +196.9964 0.861727 +197.0443 0.92831 +197.0635 15.416257 +198.0116 0.752886 +198.0526 2.059393 +198.0712 2.365164 +200.0073 4.646622 +200.026 1.167731 +201.0339 24.184078 +202.0413 21.159567 +203.0492 3.417042 +204.0014 3.83814 +204.0216 1.078232 +204.0626 0.431665 +206.017 1.893131 +206.0414 2.856206 +207.0247 0.231208 +208.0371 1.517572 +209.0448 7.213861 +210.0119 2.895594 +212.0074 25.081355 +213.0381 0.285948 +213.0581 0.219016 +214.0461 2.51763 +214.0662 0.255282 +215.0541 15.141081 +216.0024 0.928056 +216.0375 1.569605 +216.062 17.521846 +217.0698 6.229234 +218.0375 0.438969 +218.0775 0.271406 +219.0247 2.234948 +220.0139 0.347713 +220.0323 0.435604 +220.0573 0.294244 +222.0119 3.049172 +222.0526 20.818668 +223.0429 0.277436 +224.0074 100 +228.0215 0.348347 +230.0169 8.798596 +231.0245 0.992147 +232.0138 22.490298 +232.0321 14.684872 +234.0529 0.863402 +234.0732 0.263101 +235.0603 5.521768 +236.0682 9.250295 +237.0152 12.368922 +237.0763 1.73013 +238.0225 0.265142 +242.0183 0.250137 +243.0056 0.326833 +243.0493 0.371681 +244.0137 16.694684 +247.0445 0.415106 +248.0273 0.226264 +249.0158 0.243878 +250.0231 16.464526 +256.0137 1.018564 +263.0551 0.252323 +269.0214 0.333855 +270.0283 0.323079 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03313199999865901 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.0347 +# NumPeaks = 179 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +50.0153 0.753478 +51.0231 0.864331 +53.0387 7.308148 +75.004 0.156068 +75.0229 0.781597 +77.0022 0.310132 +87.0229 0.311858 +89.0385 1.618254 +91.0543 0.211657 +98.015 0.217021 +99.023 0.814467 +102.0464 0.255726 +107.0292 0.298496 +113.0387 0.768683 +115.0542 5.568988 +116.0495 1.045558 +117.0134 0.20875 +118.0212 0.749608 +122.9994 0.834556 +123.9948 0.274657 +124.0074 0.414582 +125.0387 0.290468 +126.0339 0.259898 +126.0464 1.012829 +127.0416 4.222998 +128.0494 2.944938 +129.0447 0.421665 +129.0574 0.749977 +132.984 0.398731 +135.0477 0.90956 +137.0194 0.588462 +138.0275 24.266322 +139.0416 0.665179 +139.0542 8.617115 +140.0494 12.25416 +140.0618 2.186689 +141.0573 0.782302 +141.0698 6.750787 +142.0215 0.276732 +143.0365 0.239468 +144.0369 1.306663 +144.0444 0.212571 +145.0326 1.20869 +145.0653 0.192808 +146.0401 0.75206 +146.0602 0.719236 +146.9998 1.972617 +147.0479 0.385905 +148.0181 1.88997 +149.0148 0.219698 +149.0385 0.245007 +150.0279 0.241772 +150.0345 0.285716 +150.0466 1.23296 +151.0184 6.515487 +151.0353 0.76563 +151.0417 0.370968 +152.0306 0.31012 +152.0495 0.826289 +152.9901 2.263405 +153.0573 5.269931 +154.0401 1.590364 +154.0651 0.86023 +157.0264 0.241612 +157.0447 1.042374 +157.0522 1.542504 +158.034 0.229416 +158.04 2.315405 +159.0479 1.149415 +159.0807 0.220229 +161.0198 0.295379 +162.0105 11.116203 +162.0275 9.046933 +163.0056 0.379563 +163.0232 1.798529 +164.026 8.193633 +164.0495 3.105756 +164.9901 0.273152 +165.0385 2.496635 +165.0574 2.15405 +166.0652 25.218206 +167.0729 100 +168.0248 2.436939 +168.037 2.851105 +168.0807 20.384764 +169.0322 9.384612 +169.0446 0.894361 +169.0646 0.796721 +169.076 1.116711 +170.0525 7.684313 +170.06 2.40787 +171.048 1.594838 +172.0557 7.963292 +172.9962 2.139849 +173.0155 1.190541 +173.051 0.20504 +174.0105 10.545223 +175.0184 4.36541 +175.0353 2.621938 +175.0424 1.433265 +176.0308 4.361778 +176.0495 0.27982 +177.039 2.035862 +177.0572 3.273742 +178.0464 0.336517 +178.0653 0.903555 +180.021 2.099885 +180.9959 0.680416 +182.0166 2.305409 +182.0337 1.164419 +182.0406 1.238136 +183.068 0.841534 +183.996 5.129956 +184.0557 3.419214 +184.9965 2.968396 +185.0453 1.897048 +185.0637 4.401709 +185.9917 2.866831 +186.0277 0.247485 +186.0351 3.422349 +186.0711 0.227908 +187.0555 2.867293 +188.0259 15.756556 +188.0433 5.541059 +189.0385 34.121858 +190.0462 4.746549 +191.0418 0.200077 +192.001 12.867899 +193.0326 0.299025 +194.0395 0.305023 +194.06 1.222309 +195.0479 9.667577 +196.0557 10.74756 +197.0511 1.157386 +197.0634 7.022089 +198.0528 0.408461 +198.0714 1.254926 +198.9993 0.194839 +200.0256 1.351295 +200.0505 0.811436 +201.0337 4.906503 +202.047 10.388344 +203.0541 1.231381 +204.0019 2.111424 +204.0557 0.395934 +205.046 0.338351 +206.017 1.517087 +206.0414 2.475197 +208.037 1.381571 +209.0447 2.350852 +210.0116 1.13511 +212.0075 3.125599 +212.0506 0.832191 +213.0381 1.217724 +214.0463 7.32853 +215.0428 0.326093 +215.0541 5.038804 +216.0022 0.647691 +216.062 10.207794 +218.0373 0.167486 +219.0244 0.3734 +220.057 1.2366 +221.0281 0.332668 +222.0116 1.231449 +222.053 4.342184 +222.9996 0.728188 +224.0073 9.310043 +225.0027 0.194243 +230.0167 0.367768 +231.0244 0.193422 +232.0138 0.912172 +232.0323 0.679441 +234.0522 0.590889 +235.0604 0.415785 +236.0073 0.271482 +236.0677 1.2011 +237.0152 2.462293 +247.0443 0.196315 +250.0225 1.723961 + +# SampleName = Tramadol N-Oxide +# InChI = InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = HBXKSXMNNGHBEA-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1907 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000011001000010010000000000110001101100100101010001000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +58.065 3.497076 +74.06 0.109735 +110.0964 0.254301 +121.0648 0.106186 +135.0438 1.689263 +201.1273 1.170933 +262.1801 27.615919 +280.1905 100 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000028984534 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1449 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +143.0739 2.093547 +144.0818 1.439479 +158.0973 2.652719 +166.066 1.657566 +167.0741 22.743247 +169.0897 13.449844 +170.097 1.914419 +174.0924 1.383299 +179.074 21.160871 +180.0819 7.990588 +181.0898 51.412848 +182.0975 70.129433 +183.1054 5.950901 +184.1131 35.900026 +185.0846 7.842685 +193.0896 19.13513 +194.0975 56.318822 +195.1057 9.849419 +196.1131 100 +197.121 62.640216 +198.1287 10.978754 +207.1059 1.982595 +208.1129 23.033087 +210.1288 29.790578 +211.0636 2.009156 +212.1445 59.320298 +213.0787 1.522058 +227.0953 2.338178 +229.1105 25.145053 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 165 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +50.0151 2.801412 +51.023 5.023749 +53.0022 1.567396 +53.0386 14.1058 +55.0179 4.73943 +55.0543 4.967133 +57.0335 0.967368 +61.0284 0.877021 +62.0149 0.218787 +63.0229 0.950276 +65.0386 21.530233 +66.0464 0.299369 +67.0542 7.341307 +69.0335 1.996659 +69.0699 0.433087 +71.0128 1.058126 +71.049 0.241249 +75.0229 0.455528 +77.0386 12.819674 +78.0464 5.582777 +79.0542 21.136158 +80.062 0.762276 +81.0335 1.645643 +81.0699 2.838854 +83.0292 0.356355 +83.0493 0.232268 +89.0386 1.724992 +90.0464 0.237168 +91.0543 100 +92.0622 1.233474 +93.0699 5.002717 +94.0415 1.200237 +95.0492 40.656998 +102.0464 2.908295 +103.0543 16.63194 +104.0621 5.048311 +105.0448 19.333138 +105.07 15.204007 +107.0492 7.979373 +107.0856 0.909032 +108.0569 0.363925 +109.045 1.289644 +109.065 1.412719 +115.0543 63.267168 +116.0621 11.492126 +117.0699 9.936851 +119.0491 0.381435 +119.0607 0.755923 +119.0857 3.944719 +120.0571 0.312444 +121.0649 7.855418 +125.0395 0.262063 +126.0465 1.546876 +127.0543 4.434346 +128.0621 58.667552 +129.0699 15.966541 +130.0779 2.182649 +131.0492 18.069403 +131.0857 1.040113 +132.057 9.662795 +133.045 0.892873 +133.0648 0.400839 +134.0729 0.182101 +135.0805 0.192491 +139.0542 2.843262 +140.0622 1.78529 +141.0699 21.674342 +142.0779 4.421941 +143.0857 1.662267 +144.0571 5.572675 +145.0649 9.591421 +146.0526 0.97994 +146.0727 1.432434 +147.0804 0.889727 +151.0545 0.750696 +152.0622 23.956768 +153.0699 15.253511 +154.0778 2.651403 +155.0494 2.802689 +155.0604 9.633916 +155.0855 3.26061 +157.0649 5.887711 +158.0726 1.887755 +159.0609 0.380783 +159.0805 0.879359 +163.0541 0.37891 +164.0621 1.1887 +165.07 42.289154 +166.0778 5.99059 +167.0856 4.291811 +168.0571 3.710187 +169.0648 6.343667 +170.0728 1.142407 +171.0807 1.416664 +176.0621 4.782625 +177.0699 5.93774 +178.0778 45.645023 +179.0608 1.087288 +179.0856 18.722602 +180.0933 0.453695 +181.0648 14.094025 +182.0728 3.749796 +183.0607 0.390494 +183.0805 0.834866 +185.0963 0.239493 +188.0622 0.214985 +189.07 30.489179 +190.0777 10.235922 +191.0856 11.004144 +192.0571 0.306141 +192.0934 2.83742 +193.0644 0.470246 +193.1011 2.168263 +194.0727 5.102817 +195.0806 5.33183 +196.0884 0.801693 +197.0961 0.758889 +200.0618 0.391906 +201.0699 1.066053 +202.0778 24.921075 +203.0857 12.106424 +204.0936 1.992384 +205.065 5.478162 +205.1014 2.701521 +206.0726 1.938723 +207.0807 5.298085 +208.0885 1.873936 +209.0961 1.161205 +213.0699 1.855002 +214.0778 0.952851 +215.0857 14.38133 +216.0936 2.277563 +217.1015 2.168671 +218.0729 4.855195 +218.1086 0.433231 +219.0806 5.088219 +220.0886 0.737511 +221.0964 3.061559 +223.1117 0.322239 +226.0778 4.692983 +227.0857 4.409062 +228.0934 7.193643 +229.1015 3.601267 +231.0806 7.59252 +232.0882 2.155878 +233.0965 1.918881 +235.1117 0.264252 +239.0853 2.002511 +240.0935 0.199575 +241.1015 1.571802 +242.0731 0.395695 +242.1088 0.827878 +243.0803 0.437411 +243.1171 0.254242 +244.0884 0.823622 +245.096 2.293962 +246.1042 0.316592 +247.1119 0.877426 +250.0777 0.298834 +252.093 1.344096 +255.0804 1.236692 +256.0882 0.285683 +258.1049 0.281935 +259.1121 0.260608 +269.0962 0.256287 + +# SampleName = Tramadol N-Oxide +# InChI = InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = HBXKSXMNNGHBEA-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1907 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000011001000010010000000000110001101100100101010001000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +55.0542 0.676665 +56.0495 0.352513 +58.0651 84.97228 +62.06 1.356255 +67.0542 1.463029 +68.0494 0.919649 +69.0334 0.298596 +69.0698 0.342375 +70.0651 0.333214 +71.0729 0.356675 +72.0807 0.889784 +74.06 3.395931 +77.0384 0.312658 +79.0541 0.818976 +81.0572 0.178401 +81.0698 1.224218 +82.0651 1.889642 +83.0855 1.082422 +84.0808 1.387815 +91.0542 0.64847 +92.0253 0.375949 +93.0699 2.244143 +94.0651 0.442719 +95.0492 0.560889 +95.073 1.150697 +97.0886 0.299987 +107.0491 1.419409 +108.0807 1.508536 +109.0648 2.058535 +110.0964 28.788499 +111.0804 0.299012 +121.0648 14.073483 +125.0597 3.975033 +126.1277 0.573478 +131.0492 0.274618 +133.0649 0.207574 +135.044 100 +137.0597 1.062635 +144.0571 0.441856 +145.0648 1.098775 +146.0728 0.213416 +147.0804 3.574398 +151.075 0.292253 +158.0726 0.468301 +159.0804 12.56382 +160.0883 0.773647 +161.0597 0.236935 +161.096 0.560731 +163.0752 0.357055 +171.0805 0.284613 +172.0882 0.270692 +173.0961 2.992801 +175.0753 0.218761 +175.1116 0.349534 +184.0883 0.259764 +186.104 0.248359 +189.1276 0.500098 +191.1065 2.226378 +199.1118 0.471918 +201.1273 19.229333 +217.1227 0.176158 +219.1379 0.409122 +234.1485 0.280299 +244.1696 0.169444 +262.1801 18.432678 +280.1907 2.138609 + +# SampleName = Tramadol N-Oxide +# InChI = InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = HBXKSXMNNGHBEA-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1907 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000011001000010010000000000110001101100100101010001000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +50.0151 0.926749 +51.0229 0.695035 +53.0386 9.485772 +54.0464 0.126291 +55.0178 2.331153 +55.0542 6.511632 +56.0495 3.831612 +57.0335 0.804378 +57.0573 0.566935 +58.0651 100 +62.06 1.757062 +63.0228 0.884984 +64.0308 0.889183 +65.0386 3.876068 +66.0463 0.138671 +67.0417 0.890384 +67.0542 5.301631 +67.9891 0.114626 +68.0256 0.483267 +68.0495 1.0298 +69.0335 0.177122 +69.0698 1.883857 +70.0651 2.928791 +71.0729 2.484512 +72.0807 0.906199 +74.06 0.622096 +77.0385 18.45397 +78.0463 2.114858 +79.0542 11.892446 +80.0494 1.114662 +81.0335 1.36507 +81.0573 1.363891 +81.0699 1.841558 +82.0651 3.491933 +83.0492 0.337143 +83.0855 1.455723 +84.0808 7.909692 +91.0542 33.708686 +92.0257 25.598486 +93.0699 3.127881 +94.0413 3.330552 +94.0652 4.608842 +95.0491 32.22322 +95.073 2.86025 +96.0206 0.141201 +96.0807 0.395614 +97.0887 0.13196 +102.0465 0.32806 +103.0542 2.318399 +104.062 0.471578 +105.0447 17.857956 +105.0699 2.73226 +106.0414 1.700743 +107.0491 9.486722 +108.057 0.153631 +108.0807 1.693454 +109.0648 4.700026 +110.0965 2.137458 +111.0441 0.160769 +115.0542 5.255635 +116.062 3.402078 +117.0698 2.293577 +118.0413 0.298726 +119.0492 0.362891 +119.0603 0.818095 +119.0855 0.540606 +120.0569 0.432879 +121.0648 35.051143 +124.052 0.14339 +125.0597 29.898147 +127.0542 0.495092 +128.062 4.361127 +129.0699 5.359438 +130.0413 0.604792 +130.0777 0.696664 +131.0492 2.488241 +132.0569 1.435746 +133.0647 1.099361 +135.044 18.796726 +135.0552 14.290461 +135.0804 2.411293 +136.0521 0.133982 +141.0698 1.367757 +142.0778 0.468398 +143.0491 0.559069 +143.0857 0.541268 +144.057 12.484231 +145.0648 6.36483 +146.0727 1.585892 +147.0804 2.731491 +153.07 0.107895 +154.0777 0.197292 +155.0604 2.43352 +157.0648 1.163071 +158.0726 4.988744 +159.0804 11.266049 +160.0883 2.500618 +161.0958 0.118675 +171.0805 1.089156 +172.0883 1.102405 +173.0961 1.282401 +183.0811 0.123157 +184.0881 0.142013 +185.0963 0.16169 +186.1036 0.185259 + +# SampleName = Tramadol N-Oxide +# InChI = InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = HBXKSXMNNGHBEA-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1907 +# NumPeaks = 102 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000011001000010010000000000110001101100100101010001000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +50.0151 5.065066 +51.0229 4.08034 +52.0307 0.181648 +53.0022 1.527495 +53.0386 18.326124 +54.0338 0.229195 +54.0464 1.75086 +55.0178 3.4362 +55.0542 9.584131 +56.0495 8.386209 +57.0335 0.614683 +57.0573 0.850309 +58.0651 100 +60.0444 0.120037 +62.0151 0.541875 +62.06 1.163588 +63.0229 8.882037 +64.0307 10.509604 +65.0386 24.478233 +66.0464 1.446039 +67.0417 1.387551 +67.0542 4.750126 +67.9892 0.217007 +68.0495 1.141245 +68.9971 0.184593 +69.0335 0.150249 +69.0575 0.270111 +69.0699 1.144144 +70.0651 3.413099 +71.0729 1.375739 +72.0808 0.525667 +77.0385 37.011806 +78.0464 23.008638 +79.0542 11.974523 +80.0256 0.165696 +80.0495 1.522548 +81.0335 3.208212 +81.0572 1.356624 +81.0698 1.37676 +82.0651 2.446849 +83.0855 0.214071 +84.0808 5.987513 +89.0386 0.853041 +90.0465 1.209133 +91.0542 65.313311 +92.0257 84.76592 +93.0699 0.967801 +94.0413 6.853678 +94.0652 7.450163 +95.0491 70.90544 +96.0808 0.241185 +98.0966 0.152688 +102.0464 3.028748 +103.0542 8.593577 +104.0621 1.142173 +105.0448 39.798122 +105.0699 2.373111 +106.0413 3.437384 +107.0491 4.217541 +108.057 0.51548 +108.0809 0.586779 +109.0649 1.674749 +110.0964 0.220167 +115.0542 32.743286 +116.0621 13.898027 +117.0699 5.706708 +118.0413 0.589835 +119.0493 0.591905 +119.0605 0.171805 +119.0857 0.126082 +121.0648 18.265051 +125.0597 9.124334 +126.0465 0.510746 +127.0543 2.549349 +128.062 17.057539 +129.0698 8.475542 +130.0414 1.368219 +130.0778 0.74061 +131.0491 4.374539 +132.057 1.23992 +133.0648 0.318839 +135.044 1.124112 +135.0553 4.19642 +135.0802 0.548544 +141.0699 2.71048 +142.0777 0.52907 +143.0493 1.019321 +143.0855 0.529853 +144.057 9.629927 +145.0648 5.967857 +146.0728 0.193838 +147.0806 0.533925 +152.0622 0.597437 +153.0698 1.035894 +154.0778 0.208169 +155.0603 5.393773 +157.0647 1.170663 +158.0728 2.020602 +159.0804 2.435008 +160.0884 0.157868 +165.07 0.154015 +171.0804 0.689945 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0965 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +55.0542 0.11812 +67.0542 0.260993 +79.0542 1.263432 +81.0699 28.316729 +95.0856 4.050723 +99.0805 0.501667 +101.0599 0.12879 +105.0699 0.820552 +109.1012 0.614486 +111.0441 0.183529 +123.0805 33.400769 +129.0546 0.118595 +141.091 100 +155.1068 0.350844 +169.086 13.718948 +187.0966 0.439235 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +71.0503 41.040048 +107.0503 7.127582 +130.0427 6.421977 +137.0973 6.981811 +145.0656 32.102976 +156.0577 5.636529 +157.0657 23.621801 +159.0452 5.947496 +169.066 18.124506 +170.0738 98.509227 +171.0816 100 +172.0892 40.081841 +173.097 37.873324 +183.0814 51.872804 +184.0888 26.780962 +185.0606 23.946869 +185.0973 60.726019 +195.0813 7.535201 +197.0602 5.210888 +197.0971 20.459092 +202.0635 20.555219 +209.0969 22.807963 +221.0978 7.052035 +223.1131 22.156615 +224.1206 8.248837 +225.1284 30.16583 +237.1284 20.855971 +239.144 21.017151 +253.16 7.561068 +307.2073 6.53189 +309.1855 30.958655 +323.2013 19.959584 +323.2376 5.769787 +325.2179 43.198419 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0965 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +50.0151 1.831207 +51.023 5.3362 +53.0022 5.548783 +53.0386 37.118355 +53.9975 1.286631 +55.0543 30.619473 +57.0335 1.454156 +65.0386 15.289491 +66.0464 7.202198 +67.0542 38.470345 +67.9893 0.829814 +77.0386 7.845218 +78.0464 0.266117 +79.0542 100 +80.062 1.921514 +81.0699 67.600381 +91.0543 3.603297 +93.0699 2.793435 +94.0414 0.515694 +95.0492 25.254173 +95.0856 3.426632 +103.0542 0.836069 +105.0448 15.204499 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04490000003443129 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.1928 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +98.0601 0.237777 +135.0441 0.254107 +206.0815 0.190491 +221.1033 0.340497 +233.1036 0.322787 +247.1192 2.89246 +288.1456 0.366069 +290.1614 3.47029 +301.1294 0.18027 +326.1615 0.277492 +344.172 23.039498 +434.1821 0.121007 +436.1606 0.128984 +437.1687 0.388889 +452.193 100 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0965 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +50.0152 6.721346 +51.023 27.82583 +53.0022 18.730412 +53.0386 76.126938 +53.9975 4.367795 +55.0179 1.940243 +55.0543 33.255095 +57.0335 2.133732 +65.0386 28.487334 +66.0464 16.265496 +67.0543 29.118665 +67.9893 2.009641 +77.0386 16.474019 +78.0465 1.034799 +79.0543 100 +80.0621 1.451419 +81.0699 31.398052 +91.0543 4.061295 +93.07 0.688463 +94.0416 0.319147 +95.0492 47.031121 +105.0448 24.85646 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.0819 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +141.0922 34.881029 +167.0714 0.891586 +185.0819 100 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.0819 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +141.0922 100 +167.0714 2.182248 +185.0821 31.804855 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.0819 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +123.0816 0.439992 +141.0922 100 +167.0714 2.033947 +185.082 6.779303 + +# SampleName = Maprotiline +# InChI = InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 +# InChIKey = QSLMDECMDJKHMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010001001000000110011001001100110100010010011000000001000001101101101011010111101000000000000000000000000000 +58.0652 0.240353 +65.0386 0.481198 +67.0543 0.160267 +69.0699 0.596614 +70.0651 5.037956 +72.0807 2.841392 +79.0543 0.404594 +91.0542 55.14468 +103.0543 0.476636 +105.0699 5.232494 +115.0542 6.907568 +116.062 0.370987 +117.0699 69.268554 +119.0854 1.510773 +128.062 2.96535 +129.0698 6.951809 +131.0856 21.042812 +141.0698 26.066757 +143.0856 7.543355 +153.0699 0.235629 +154.0778 1.57788 +155.061 0.147919 +155.0855 2.605997 +156.0934 0.126021 +165.0699 0.544045 +167.0855 0.463071 +169.1012 14.932847 +176.0623 0.154783 +178.0777 57.909035 +179.0855 5.313 +189.0695 0.874767 +190.0775 1.845173 +191.0856 100 +192.0935 0.173343 +193.1012 15.063779 +202.0771 0.846704 +203.0854 3.610918 +204.0935 18.867878 +205.1013 11.762483 +206.1093 0.191821 +215.0854 0.137009 +217.1013 2.27258 +218.1092 2.792959 +219.1169 90.928046 +232.1248 0.641687 +247.1482 0.208871 +250.1591 25.137771 +278.1909 1.253374 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.0819 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +123.0817 1.343357 +141.0923 100 +167.0715 1.478156 +185.0819 1.613676 + +# SampleName = Dibucaine +# InChI = InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) +# InChIKey = PUFQVTATUTYEAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04683199995270115 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.2333 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000001100000110001110000010110001001111111111110110011101001000011101111101111001011111111111000000000000000000000000000 +57.0699 0.44657 +72.0808 0.547505 +74.0964 5.187556 +86.0965 0.174351 +100.1121 5.500206 +116.0493 2.546432 +130.0652 0.16341 +144.0445 5.976546 +146.06 0.590416 +158.0601 0.61298 +158.0966 0.144463 +171.0554 2.493773 +172.0394 13.267922 +182.0963 0.384451 +187.0868 0.862013 +200.1069 1.031585 +202.1232 0.603719 +215.0817 78.630892 +225.1389 0.291624 +227.118 2.654494 +228.1019 7.391191 +243.1492 0.790025 +245.129 0.184837 +253.1337 0.874878 +271.1442 100 +344.2344 0.295719 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.0819 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +141.0923 100 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006263999978273205 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.2475 +# NumPeaks = 132 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +55.0542 1.187311 +57.0699 6.285212 +59.0492 0.843003 +67.0542 3.508967 +69.0698 20.680498 +71.0491 0.898964 +71.0854 7.931944 +73.0648 0.183607 +74.0965 0.420213 +79.0542 0.415992 +81.0698 11.515784 +83.0855 32.781996 +85.0285 0.213086 +85.0648 1.345917 +85.1011 3.712066 +87.0439 0.342021 +89.0597 0.259834 +91.0542 0.510293 +93.0699 1.876088 +95.0854 13.388586 +97.0648 3.558582 +97.1011 47.975309 +99.044 1.047519 +99.0803 3.123839 +101.0596 3.04597 +101.0962 0.46274 +105.0698 2.467537 +107.0855 3.855659 +109.0647 1.002898 +109.1011 11.385754 +111.0803 3.002669 +111.1168 31.354729 +113.0596 1.153515 +113.096 1.899865 +115.0752 3.577945 +115.1116 0.29595 +119.0854 4.613189 +121.1011 8.874466 +123.0803 5.651268 +123.1167 8.279119 +125.096 4.037914 +125.1324 16.622223 +127.0753 1.381518 +127.1118 1.233543 +129.0909 4.254995 +133.1011 9.156466 +135.1168 7.98288 +137.0598 1.566768 +137.096 6.249869 +137.1324 4.729816 +139.0753 0.829149 +139.1117 5.325131 +139.148 5.804591 +141.091 2.655461 +141.1272 2.070199 +143.0856 0.226102 +143.1067 3.568666 +147.1167 9.985808 +149.0233 12.690466 +149.1325 11.070506 +151.1117 9.84679 +151.1481 4.332317 +153.0911 0.988239 +153.1273 6.778719 +153.1638 1.982148 +155.1065 3.963427 +155.1431 0.43935 +157.1222 2.851537 +159.1164 0.319307 +161.0964 0.847191 +161.1324 11.305404 +163.1481 9.612053 +165.1274 14.35685 +165.1636 5.776884 +167.143 7.496396 +169.086 1.397691 +169.1221 4.797505 +171.1166 0.357324 +171.1379 3.421529 +173.1317 0.287058 +175.1116 0.872578 +175.1481 10.25476 +177.1637 1.961916 +179.1059 1.040496 +179.143 14.665558 +179.1794 6.705489 +181.1585 5.005662 +183.1016 0.466058 +183.1379 4.050414 +183.1747 0.477785 +185.1324 0.30162 +185.1536 5.153283 +189.1637 8.726137 +191.1068 0.344469 +191.1796 1.671282 +193.1224 1.578624 +193.1586 12.851585 +195.1744 0.474016 +197.1536 5.088848 +197.19 1.268016 +199.169 3.011883 +203.1066 0.389219 +203.143 0.948193 +203.1795 2.764872 +205.0857 0.785204 +205.1224 0.375398 +205.1953 1.388863 +207.0919 1.38097 +207.1018 0.844613 +207.1744 9.435469 +211.1691 3.962943 +217.1222 0.43281 +217.1588 0.305357 +217.1954 1.769642 +219.211 2.652079 +221.1169 1.843162 +221.1533 1.330453 +221.1901 3.066814 +221.2264 11.623455 +223.1333 0.320177 +225.1849 3.206155 +231.1374 0.732658 +235.1326 2.231318 +235.1692 0.893069 +235.242 0.995295 +245.2264 72.422642 +246.1003 0.440703 +249.1477 1.710072 +249.1847 1.326587 +253.2529 2.867807 +263.2369 100 +281.2466 30.56205 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +50.0151 19.080578 +51.023 43.590581 +53.0022 4.778967 +53.0386 17.190822 +53.9975 0.68195 +55.0179 3.202352 +55.0543 1.385038 +59.0292 0.473779 +62.0151 2.960814 +63.0229 14.674495 +65.0386 64.01681 +66.0464 2.06096 +67.0543 1.734289 +67.9893 0.286953 +74.015 3.364537 +75.0229 6.882539 +76.0307 3.10642 +77.0386 23.598074 +78.0464 19.928535 +79.0542 7.810301 +81.0335 2.46405 +83.0292 1.923544 +87.023 1.914898 +88.0308 0.375403 +89.0386 23.10181 +90.0465 0.384667 +91.0543 52.514461 +94.0414 1.523014 +95.0492 51.338249 +101.0387 0.646147 +102.0464 19.754482 +103.0542 19.208066 +104.062 0.678876 +105.0448 26.129435 +105.07 1.488981 +107.0491 2.737639 +109.045 0.686742 +113.0387 2.095915 +114.0465 0.523244 +115.0543 100 +116.062 2.694022 +117.0699 1.645392 +118.0411 0.259532 +119.0492 1.431576 +126.0464 10.643821 +127.0542 10.267604 +128.0621 47.851383 +129.0448 2.117403 +129.0701 2.42052 +131.0492 6.989896 +132.0569 0.653349 +133.0449 1.446242 +139.0543 17.930018 +140.0624 0.307876 +141.0699 7.496059 +144.0571 0.486911 +145.0648 5.480942 +146.0528 0.419028 +150.0465 11.070542 +151.0543 3.341303 +152.0621 56.221507 +153.0699 6.031644 +155.0604 12.904897 +157.0651 0.495157 +163.0543 14.757241 +164.0622 7.194687 +165.07 40.835526 +168.0571 5.031979 +169.0649 19.601632 +176.0621 24.186128 +177.0701 8.010493 +178.0778 17.408153 +179.0605 5.229603 +179.0858 0.569833 +181.0649 2.161295 +187.0544 7.56419 +188.0623 4.067392 +189.07 38.124506 +190.0778 1.877363 +191.0855 1.152795 +192.0571 2.43253 +193.0651 1.162213 +196.0521 1.246352 +200.0621 10.492873 +201.0699 4.474966 +202.0778 23.216774 +203.0853 1.200927 +205.0649 3.532528 +213.07 8.695444 +214.078 0.682404 +215.0857 6.447209 +219.0804 2.234157 +225.07 1.122839 +226.0777 9.230625 +227.0856 0.48286 +228.093 1.270333 +229.0642 0.446752 +239.0855 1.89331 +243.0807 0.513115 +250.0778 0.514389 + +# SampleName = Bexarotene +# InChI = InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) +# InChIKey = NAVMQTYZDKMPEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.2162 +# NumPeaks = 138 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000000000000001010001001000100110100001011000000000000101001101011000110101101111000000000000000000000000000 +55.0543 0.164422 +57.0699 1.048931 +67.0542 1.017698 +69.0698 51.122088 +71.0855 0.178135 +79.0542 0.604986 +81.07 0.122839 +83.0855 3.129211 +91.0541 2.36304 +95.0855 0.405497 +97.1012 0.221252 +103.0542 2.90343 +105.0698 6.58391 +107.0491 0.242486 +107.0855 0.254107 +109.1012 1.153071 +111.1168 21.043214 +115.0541 2.024234 +117.0698 2.852382 +119.049 0.138599 +119.0855 1.791069 +121.1009 0.19675 +128.0621 0.97585 +129.0698 6.759832 +131.0491 1.183546 +131.0855 2.754226 +133.0283 0.586731 +133.1012 1.245446 +135.0439 9.698233 +141.0697 0.153977 +142.0778 1.176309 +143.0855 6.015123 +144.0932 0.684351 +145.1012 4.265438 +147.044 39.828879 +149.0597 6.484232 +155.0856 0.3758 +156.0933 0.238131 +157.1011 8.855319 +158.1092 1.071125 +159.1168 0.999287 +163.0753 0.707081 +165.07 0.224548 +167.0851 0.398329 +169.1009 0.203512 +170.1086 0.17005 +171.1168 5.948802 +172.1243 0.234168 +173.0597 0.54267 +173.1323 0.117189 +178.0775 1.544802 +179.0855 2.132636 +180.093 0.260339 +181.1014 0.21855 +183.1169 0.724763 +185.1327 0.956039 +187.0751 0.558856 +187.1482 0.547945 +189.0693 0.159428 +191.0853 0.873667 +192.0933 6.018133 +193.1011 6.195693 +194.0726 0.117281 +194.1091 0.206212 +195.1167 1.197341 +197.1327 1.149435 +199.0752 0.139594 +199.1481 1.096178 +200.156 0.392051 +201.0908 0.752159 +201.164 0.131015 +204.0932 0.150911 +205.1012 1.157784 +206.1089 1.819958 +207.1168 7.45777 +209.1327 0.166228 +212.1559 3.277924 +213.091 0.166668 +217.1011 0.142953 +218.1088 0.15001 +219.0805 0.72234 +219.1169 1.492218 +220.1246 1.745283 +221.0961 2.104313 +221.1324 1.838521 +223.0752 0.217316 +225.0911 0.614463 +227.1794 13.980513 +231.1177 0.131958 +232.1245 0.217854 +233.0963 1.672519 +233.1323 1.069231 +234.1404 1.887217 +235.1119 1.52274 +235.1482 4.374809 +236.0826 0.942173 +237.0909 3.332832 +238.0984 0.247258 +239.1066 2.937356 +247.1117 1.469301 +247.148 1.311381 +248.1559 0.239893 +249.0906 0.458535 +249.1277 0.969222 +249.1641 0.991535 +250.0991 1.012161 +251.1067 49.452486 +253.1225 0.454136 +257.1322 0.115688 +261.1273 3.154598 +263.1066 0.824387 +263.1431 0.198823 +264.1143 1.452335 +265.1223 33.762246 +267.1375 0.13799 +275.1431 1.662481 +275.1799 0.127292 +277.1227 1.298774 +278.1305 1.122494 +279.1379 100 +280.1454 1.974661 +281.1535 1.800855 +287.1427 0.17007 +288.1865 0.129282 +289.1589 0.550282 +289.1949 1.78766 +290.1302 0.169315 +291.1379 6.474098 +293.1535 15.186284 +305.1535 10.077938 +305.1901 1.317686 +306.1619 0.167525 +307.1694 0.67619 +319.1693 10.568597 +331.2059 3.23919 +333.1848 1.226086 +334.1926 28.85311 +349.2162 71.798192 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +77.0385 0.325037 +104.049 2.78018 +105.0334 1.545692 +132.0441 0.473097 +175.0501 9.969624 +180.0801 0.179928 +182.0963 100 +208.0757 0.199534 +210.0912 2.405204 +225.1021 66.562556 +236.0705 2.143176 +253.097 81.37481 + +# SampleName = Benproperine +# InChI = InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3 +# InChIKey = JTUQXGZRVLWBCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000110000000010010100000001101110110100110011111000000011000011101101011011110111111000000000000000000000000000 +53.0024 0.804715 +55.0543 0.124483 +56.0495 1.104791 +57.0574 0.464505 +58.0652 4.753465 +65.0386 3.887016 +67.0542 1.332346 +67.9893 0.186621 +68.0495 0.139734 +69.0699 8.579818 +70.0651 12.035589 +72.0808 1.695484 +77.0386 1.384581 +79.0542 4.020232 +82.0652 0.502126 +83.073 0.148784 +84.0808 60.080456 +85.0886 3.300878 +86.0964 13.405481 +91.0542 100 +94.0651 0.117678 +95.0492 4.456449 +96.0808 4.571148 +98.0965 1.919942 +103.0542 0.252642 +105.0448 2.1688 +105.0699 0.157856 +107.0492 7.424257 +110.0965 0.211068 +111.1044 0.930196 +112.1121 0.804787 +115.0542 3.767456 +116.0621 0.651768 +117.0699 0.752442 +119.0493 0.122592 +119.0854 0.613594 +124.1121 2.416979 +126.1278 9.341523 +127.0545 0.201961 +128.062 2.248297 +129.0699 2.281369 +131.0488 0.339046 +131.0857 0.397858 +132.0571 0.592664 +139.0542 0.20515 +141.0699 2.031941 +145.0649 0.746091 +152.0621 7.50349 +153.07 6.858093 +154.0778 2.955732 +155.0606 0.871816 +155.0855 4.361205 +163.0545 0.147164 +164.0621 0.584571 +165.07 26.174793 +166.0778 0.972444 +168.0569 2.018618 +169.0649 0.408619 +176.1069 0.212904 +181.0649 3.692638 +182.0727 1.03053 +183.0804 1.049306 +193.0762 0.421562 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0826 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +77.0395 0.123672 +102.0349 6.993666 +174.0432 0.106156 +180.082 1.245704 +208.0768 11.07552 +251.0826 100 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0826 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +93.0345 0.123392 +102.0349 100 +105.0346 0.238947 +118.0298 0.144152 +120.0457 0.27885 +121.0297 0.263871 +131.0377 0.242295 +146.0248 1.775904 +207.0693 0.153423 +208.076 0.79932 + +# SampleName = Bupivacaine +# InChI = InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) +# InChIKey = LEBVLXFERQHONN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951600001528277 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2274 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001110010010100000000011101111110110001011000101011101101101111001011110111111000000000000000000000000000 +53.0023 0.37317 +55.0543 0.1462 +56.0496 3.331889 +57.07 4.391694 +67.0543 3.079421 +67.9894 0.155627 +69.0699 0.108437 +70.0651 9.092108 +82.0652 1.319869 +83.073 0.151102 +84.0808 100 +96.0808 0.383296 +98.0965 48.468158 +105.07 0.298101 +106.0654 0.105071 +107.073 0.74967 +112.1121 3.875981 +123.0806 0.107022 +138.1278 0.444831 +140.1434 72.799642 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0863 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +65.0385 2.824087 +79.0542 0.886142 +81.0699 2.318567 +89.0382 0.173463 +91.0542 100 +94.0413 0.318241 +107.0492 0.366331 +109.0647 4.565882 +119.0491 55.601578 +137.0597 78.585715 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0826 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +93.0347 0.29018 +102.035 100 +120.0455 0.293871 +121.0297 0.301059 +146.0248 2.423798 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1594 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +66.0464 0.115469 +79.0543 0.42357 +89.0385 0.669931 +90.0464 1.342355 +91.0542 1.407573 +95.0492 0.397558 +102.0464 0.188393 +103.0542 1.039464 +104.0494 0.23336 +105.0447 0.110331 +115.0542 8.590548 +116.0495 0.338252 +116.062 6.33597 +117.0573 9.290814 +117.0698 7.608785 +118.065 0.533388 +127.0543 0.502005 +128.0494 1.193916 +128.062 0.986392 +129.0572 0.276003 +129.0699 1.066455 +130.0651 3.377921 +131.0729 0.300318 +141.0572 0.246791 +141.0698 0.252237 +142.0653 8.865029 +143.0731 100 +144.0807 18.569953 +145.0647 1.413367 +145.0885 0.175375 +146.0601 0.978839 +152.0618 0.434833 +153.0698 0.690413 +154.0651 1.478733 +154.0776 0.117809 +155.0604 1.998859 +155.073 0.698244 +155.0855 0.208482 +156.0808 11.516995 +157.0886 9.351149 +158.0964 1.257885 +160.0757 0.21316 +165.0699 0.403065 +166.0652 0.433722 +167.073 8.584228 +168.0808 3.758869 +169.0888 0.397864 +170.0964 0.894437 +171.1047 0.509523 +172.112 2.85561 +178.0776 0.201466 +179.0728 0.654839 +179.0855 0.108762 +180.0807 19.341044 +181.0886 6.845233 +182.0965 3.067001 +183.0678 0.104967 +183.1043 0.20414 +184.1123 0.434745 +192.0808 0.479563 +193.0887 1.723037 +194.0964 10.882335 +195.1042 3.074036 +196.0755 0.285049 +196.1121 1.77022 +198.1279 0.188962 +207.0677 0.216494 +207.1041 0.336289 +208.0757 0.249236 +208.1121 2.191063 +209.1197 0.552689 +210.1277 1.353707 +222.0911 0.36797 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +71.0138 0.211274 +73.0295 1.06939 +83.0502 0.101042 +89.0243 0.105228 +99.0451 0.697833 +101.0243 0.737903 +107.0502 0.293799 +121.0658 1.109641 +123.0452 0.231089 +131.05 0.1069 +133.0658 0.79886 +135.0451 0.210942 +135.0814 0.114548 +137.0605 0.101997 +145.0658 0.120737 +147.0815 0.250812 +149.0607 0.347648 +151.0763 0.233141 +157.0657 0.104165 +159.0814 0.313499 +161.0606 0.244266 +165.0555 0.21914 +171.0815 0.133666 +172.0529 0.195838 +173.0607 0.206171 +173.097 0.19643 +175.0763 0.202212 +176.0477 0.215435 +177.092 0.17285 +185.0606 0.250374 +186.0685 0.15491 +187.0763 0.153957 +189.0556 0.231394 +189.0919 0.199338 +190.0634 0.173549 +191.1076 0.147857 +199.076 0.110874 +201.092 0.358155 +203.0713 0.189699 +204.0789 0.290166 +208.089 0.166733 +210.0684 0.19212 +223.0763 0.217475 +227.1076 0.111625 +239.1075 0.12447 +241.1233 0.741164 +253.1233 0.117648 +255.139 0.146513 +263.1074 0.141912 +265.1232 0.591043 +277.0865 0.21319 +277.1233 0.17039 +279.1027 0.313714 +279.139 0.204419 +281.1544 0.150353 +289.1234 0.190185 +291.1024 0.589221 +291.1386 0.184328 +292.1104 4.263143 +293.1184 0.357668 +293.1545 0.146457 +295.1336 0.205622 +296.1415 0.466312 +297.1495 0.101976 +304.1104 0.158645 +305.1184 0.260208 +307.1338 6.447574 +308.1418 0.286362 +309.1499 0.171687 +310.121 1.805924 +310.1569 0.101158 +311.1651 2.696841 +317.1541 0.103314 +319.1338 0.205815 +320.1413 0.155338 +323.1287 0.678293 +323.1647 0.286562 +324.1365 0.183379 +325.1444 5.491963 +325.181 0.406398 +327.1402 0.19428 +331.1711 0.162105 +335.1649 0.145337 +337.1444 1.254047 +338.1523 0.501764 +339.1599 0.370496 +341.1757 0.388495 +343.1712 0.295389 +345.1506 0.657665 +351.1598 0.107218 +352.1681 0.237482 +353.1757 10.873816 +361.1819 1.18752 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +50.0151 13.616585 +51.023 23.051032 +52.0308 0.310477 +53.0022 8.729024 +53.0386 27.177466 +53.9975 1.952935 +55.0179 2.718029 +55.0543 14.22559 +57.0335 0.215712 +57.0698 0.184655 +59.0492 0.286982 +62.0151 0.944275 +63.0229 6.739993 +65.0386 77.538417 +66.0464 3.033166 +67.0542 12.906083 +67.9893 0.549353 +68.9971 0.138543 +69.0336 0.353101 +69.0699 0.329178 +75.0229 1.299605 +76.0307 0.353338 +77.0386 22.779364 +78.0464 12.355981 +79.0542 34.850323 +80.0621 0.625734 +81.0335 2.278856 +81.0699 2.916746 +83.0492 0.190655 +89.0386 6.444147 +90.0464 0.153177 +91.0543 100 +92.062 0.761469 +93.0699 1.511272 +94.0414 2.174624 +95.0492 64.844314 +102.0464 6.089196 +103.0543 16.607973 +104.0621 2.515667 +105.0448 32.848549 +105.0699 9.554176 +106.0416 0.243103 +107.0492 1.975929 +109.0647 0.302517 +115.0543 57.025954 +116.0621 4.333366 +117.0699 4.300909 +119.0493 0.733803 +119.0858 0.75475 +126.0465 1.847042 +127.0542 3.904709 +128.0621 33.975721 +129.0699 7.56387 +130.0778 0.330281 +131.0492 0.982233 +131.0859 0.170209 +133.0649 0.152769 +139.0542 1.51625 +141.0699 12.463473 +142.0777 1.33899 +143.0853 0.548956 +145.0649 2.928603 +152.0621 10.295535 +153.07 4.615313 +154.0778 0.608799 +155.0604 5.268467 +155.0856 0.373106 +157.0648 0.293783 +165.07 10.038283 +166.0777 0.696439 +167.0855 0.653317 +169.065 1.625764 +178.0778 2.39215 +179.0858 0.269875 +189.0696 0.567966 +191.0856 0.159785 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03609600003073865 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.9788 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +105.0221 0.771031 +126.9956 0.279138 +135.0202 2.519132 +140.9988 0.728121 +151.991 0.591394 +170.9968 100 +171.9807 0.338175 +179.0099 3.514118 +201.9939 0.111843 +215.0145 1.453242 +223.0278 1.03959 +231.0094 1.458329 +243.0093 1.848241 +245.0124 0.228628 +257.9965 0.372595 +259.0043 1.360784 +289.0023 11.550512 +324.9792 0.110713 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1136 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +57.9934 20.875016 +90.035 2.994258 +92.0268 11.473865 +93.0346 3.535446 +95.0139 10.158322 +95.0501 1.730158 +102.035 0.606993 +108.0218 9.954432 +118.03 100 +120.0455 7.178232 +123.0453 2.107747 +146.0247 6.688266 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1136 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +57.9934 100 +59.0013 3.150307 +82.0059 0.589875 +92.0268 13.896377 +93.0346 28.969922 +95.0139 9.754496 +102.035 5.033879 +106.0426 2.228056 +108.0217 12.898474 +118.03 94.965992 +119.0376 7.792464 +120.0456 10.415825 +121.0296 2.958353 +123.0086 0.712087 +123.0452 11.111477 +130.0171 0.843242 +134.0246 1.07039 +146.0248 23.016762 +147.0326 6.021837 +148.0405 9.213053 +149.0242 3.370675 +151.0273 0.574829 +165.0431 0.822319 +222.1137 18.62949 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1136 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +57.9934 32.781421 +82.006 2.153128 +90.035 0.591509 +92.0268 14.622871 +93.0345 3.848808 +95.0139 11.616826 +95.0502 2.799184 +102.035 1.131484 +108.0217 12.374213 +118.03 100 +120.0455 9.532767 +121.0296 0.585541 +123.0087 1.940566 +123.0452 4.863765 +146.0247 9.656542 +147.0327 0.578772 +148.0403 0.841991 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 127 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +55.0189 0.111567 +59.0138 100 +71.0139 0.233909 +71.0502 0.1497 +73.0296 0.501983 +81.0345 0.122072 +83.0502 0.246603 +93.0346 0.125675 +95.0502 0.197365 +97.0659 0.160983 +99.045 0.201549 +101.0243 0.100453 +107.0502 0.388807 +109.0658 0.122467 +119.0502 0.336846 +121.0295 0.253655 +121.0658 1.539392 +122.0373 0.143647 +123.0451 0.372437 +123.0814 0.113531 +130.0423 0.215434 +131.0501 0.427728 +133.0658 1.386 +135.0451 0.256381 +135.0816 0.148025 +136.0527 0.129931 +137.0607 0.31901 +143.0502 0.584999 +144.0578 0.200607 +145.0659 0.592842 +147.0451 0.21693 +147.0815 0.771509 +148.0529 0.123139 +149.0607 0.763163 +151.0764 0.209328 +156.0579 0.105873 +157.0658 0.658495 +158.0372 0.274069 +159.045 0.246546 +159.0815 0.322891 +160.0529 0.12152 +161.0608 0.505075 +163.0765 0.126647 +167.0863 0.111073 +169.0658 0.407333 +171.0452 0.465014 +171.0815 0.406342 +172.053 0.452573 +173.0607 0.461092 +173.0969 0.160262 +174.0683 0.123079 +175.04 1.06322 +175.0764 0.301604 +176.0477 0.190132 +181.0654 0.108121 +183.0814 0.172532 +185.0607 0.769471 +186.0686 0.450031 +187.0765 0.250979 +189.0557 0.491015 +189.0918 0.10863 +190.0634 0.206786 +191.0714 0.189149 +193.0658 0.161154 +194.0736 0.224309 +195.0814 0.30552 +197.0606 0.559818 +197.0971 0.103172 +199.0763 0.126361 +203.0713 0.343021 +206.0735 0.129124 +207.0815 0.315967 +208.0891 0.178171 +209.0972 0.316301 +210.0685 0.120176 +211.0766 0.165392 +220.0892 0.119519 +221.0971 0.26981 +223.0763 0.354351 +223.1129 0.155565 +224.0841 0.130168 +225.0921 0.182845 +232.089 0.16999 +233.097 0.226905 +235.1126 0.195107 +237.0921 0.152953 +239.1076 0.136575 +245.0968 0.174899 +246.1048 0.115776 +247.0762 0.102445 +247.1127 0.490868 +249.092 0.474627 +249.1282 0.263057 +251.1074 0.108145 +259.0765 0.121134 +260.084 0.378391 +261.0919 0.285142 +261.1282 0.117853 +262.0997 0.100519 +263.1075 0.591148 +264.1157 0.161315 +265.1233 0.435995 +273.0922 0.221293 +274.0998 0.11365 +275.1076 0.418009 +276.079 0.248977 +277.0869 3.7783 +277.1226 0.415621 +279.1025 0.139527 +279.1388 0.185037 +281.118 0.157493 +289.0873 0.165905 +289.1236 0.180527 +290.0951 0.160806 +291.1027 1.999398 +292.1105 0.886164 +293.1183 0.636541 +295.1336 0.36143 +296.1416 0.186254 +305.1183 0.43093 +307.1336 0.205234 +309.1132 0.215755 +309.1498 0.145275 +311.1291 0.253505 +323.1286 0.133582 +325.1448 0.166727 +337.1449 0.247112 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272400002174436 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0823 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +93.0346 0.657105 +108.0217 1.086263 +109.0296 2.850775 +121.0296 0.909467 +122.0374 100 +123.0452 3.97649 +124.0165 2.310764 +131.0377 0.369799 +134.0373 0.401988 +135.0452 2.390129 +136.0167 0.543669 +137.0244 4.5013 +139.04 0.346683 +144.0454 0.122312 +147.0326 1.145643 +148.0405 10.238138 +149.0481 32.250337 +153.0192 0.304639 +154.0272 4.945407 +160.0404 0.447211 +161.0482 1.248456 +162.0561 2.554798 +163.0639 1.117893 +164.0718 31.253324 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0965 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +53.0384 0.106726 +55.0542 0.18062 +67.0542 0.424366 +79.0542 2.307714 +81.0699 42.382079 +95.0856 7.50927 +99.0804 0.902315 +101.0598 0.201469 +105.0699 1.498249 +109.1012 0.909785 +111.0441 0.362259 +123.0805 48.928238 +141.091 100 +155.1067 0.402349 +159.1019 0.123784 +169.086 8.880558 +187.0966 0.422846 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017596000020603242 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1605 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +81.0347 1.696824 +93.0346 22.346613 +95.0503 0.904035 +106.0424 3.4068 +107.0502 21.906817 +115.0554 6.806855 +121.0657 1.30362 +123.0453 1.203608 +132.058 1.122457 +141.0712 1.512177 +143.0502 0.93616 +153.0707 0.815217 +165.0709 24.637937 +177.0707 1.108871 +178.0784 3.156477 +179.0867 3.75053 +180.0579 1.247975 +189.0711 0.841353 +191.0866 70.012734 +192.0944 1.177108 +193.0659 15.259577 +202.0788 1.423737 +203.0866 4.434072 +204.0948 1.409284 +205.1022 15.206773 +206.0737 12.999678 +207.0814 31.492812 +215.0869 3.666888 +216.0941 1.734153 +217.0659 17.807422 +217.1019 1.183768 +218.0735 6.31627 +219.0814 100 +220.0896 5.76657 +221.097 11.351867 +229.1021 37.806493 +230.0741 3.158828 +231.0815 15.976392 +232.0891 12.548493 +233.0971 23.587523 +245.0975 5.626459 +246.1046 1.302444 +247.1126 30.571217 +264.1756 1.840937 +292.1704 1.126906 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017596000020603242 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1605 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +81.0346 2.165893 +93.0346 14.223608 +95.0504 0.575331 +106.0424 1.692586 +107.0502 12.402546 +115.0555 2.236626 +119.0502 0.371933 +121.066 0.634728 +132.0581 2.69707 +141.071 1.525946 +153.0715 0.388681 +155.0865 0.510853 +165.0708 6.617602 +167.0864 0.696032 +177.0708 0.451181 +178.0785 1.609084 +179.0862 2.246849 +180.0577 0.608926 +186.1286 0.368076 +191.0867 27.406344 +192.0946 0.60099 +193.0658 8.099285 +193.102 0.626947 +194.0737 0.510886 +198.1288 2.183781 +202.0787 1.941146 +203.0864 1.836758 +204.094 0.674065 +205.1023 5.793485 +206.0736 14.358389 +206.1102 2.145067 +207.0813 17.212345 +208.0893 2.091132 +209.0966 0.680915 +210.1051 0.547644 +215.0867 0.745178 +216.0943 3.921678 +217.0659 5.106982 +217.1028 0.360167 +218.0737 2.198507 +219.0814 52.70381 +220.0892 7.639816 +221.0971 5.49908 +229.1021 30.168603 +230.0737 0.551617 +230.11 0.753604 +231.0812 4.116264 +231.1176 2.428263 +232.0891 13.325226 +233.097 9.369457 +234.1049 4.248273 +245.0971 3.96419 +246.1046 1.483099 +247.1127 100 +248.1207 4.144155 +250.16 0.5496 +264.1756 14.633617 +274.1602 6.163385 +280.1105 1.940859 +290.1553 2.725297 +292.1705 36.104248 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 119 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +50.0151 1.246786 +51.0229 1.383952 +53.0022 2.192381 +53.0386 11.080624 +53.9975 0.595731 +55.0179 2.358473 +55.0543 24.795462 +57.0335 0.658758 +57.0699 0.949776 +59.0492 1.035546 +63.0228 0.645124 +65.0386 19.573773 +66.0463 0.858546 +67.0542 31.226402 +67.9893 0.207657 +69.0335 2.420202 +69.0699 3.37858 +71.0492 0.316482 +77.0386 9.118126 +78.0464 2.303894 +79.0542 51.964201 +80.062 1.051426 +81.0335 1.110449 +81.0699 20.279811 +83.0491 2.067104 +83.0855 0.176737 +89.0384 0.349022 +91.0543 100 +92.0621 1.893205 +93.0699 17.790241 +94.0413 0.929493 +94.0778 0.215219 +95.0492 31.095718 +95.0856 9.616498 +97.0648 0.944545 +102.0466 0.680445 +103.0542 12.357301 +104.0621 3.262539 +105.0448 15.571005 +105.0699 44.585289 +106.0416 0.170173 +106.0777 1.283102 +107.0491 2.446922 +107.0855 6.6807 +108.057 0.637649 +109.0649 4.17752 +109.1012 0.711951 +111.0804 0.210068 +115.0543 15.333822 +116.0621 5.223306 +117.0699 11.725273 +118.0777 1.125167 +119.0492 0.783417 +119.0605 2.479558 +119.0856 14.330529 +120.0573 0.317598 +120.0933 0.170815 +121.0648 3.194972 +121.1012 1.926707 +122.0726 0.326215 +123.0804 0.719966 +127.0541 0.558798 +128.0621 13.955785 +129.0699 12.29045 +130.0778 3.343858 +131.0491 0.537571 +131.0856 6.521921 +132.0571 0.409315 +132.0935 0.157025 +133.0647 0.874829 +133.076 0.371397 +133.1012 2.272282 +135.0805 4.15202 +141.0699 10.312968 +142.0778 6.623999 +143.0856 6.227996 +144.0572 0.602026 +144.0934 1.114024 +145.0648 2.065627 +145.1013 2.670039 +146.0726 0.183489 +147.0804 0.419871 +149.0963 0.850903 +152.0621 1.552987 +153.0699 3.768391 +154.0778 1.804278 +155.0605 1.505986 +155.0855 3.757635 +156.0933 1.725858 +157.0649 0.440076 +157.1012 1.640547 +158.0727 0.189078 +158.1092 0.167756 +159.0806 0.710457 +159.1168 0.636942 +160.0884 0.147106 +165.0699 2.758508 +166.0778 1.210432 +167.0856 2.98806 +168.0935 0.706162 +169.0644 0.136745 +169.1012 1.685913 +170.109 0.345147 +171.0804 0.529562 +171.1167 0.342378 +178.0774 0.605684 +179.0856 1.116724 +180.0933 0.442658 +181.1013 1.239039 +182.109 0.36345 +183.1169 0.693554 +184.1245 0.116338 +185.0964 0.106262 +185.1324 0.121888 +191.0853 0.167716 +192.0932 0.421077 +193.1009 0.49172 +194.1086 0.148039 +195.1168 0.348894 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.045736000004126254 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.233 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +71.0139 31.810746 +279.2332 100 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1911 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +83.0855 24.848164 +111.0804 1.284226 +129.0697 0.182485 +130.0648 0.132053 +132.0807 1.897744 +144.0808 0.130347 +146.0964 3.949624 +158.0963 0.691584 +173.1073 0.148345 +174.0913 3.28028 +175.1229 3.166772 +201.1019 0.218815 +203.1176 100 +256.1695 0.96254 +285.196 1.668373 +313.1908 10.618192 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272400002174436 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0823 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +93.0345 0.340441 +108.0217 0.620488 +109.0295 2.878293 +121.0296 0.509468 +122.0374 78.191075 +123.0451 3.176752 +124.0165 1.58073 +131.0377 0.191301 +134.0374 0.347347 +135.0452 1.585309 +136.0168 0.428002 +137.0244 3.816089 +139.0402 0.353586 +147.0327 0.474997 +148.0405 3.370845 +149.0481 28.58562 +153.0193 0.232115 +154.0272 3.891456 +160.0405 0.17854 +161.0482 0.851066 +162.0562 2.945541 +163.064 0.887861 +164.0717 100 +182.0822 0.813838 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006263999978273205 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.2475 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +53.0023 2.518236 +53.0387 2.880214 +55.0543 19.051413 +57.0336 0.890682 +57.0699 10.839876 +59.0492 3.918796 +65.0386 13.305796 +67.0542 93.013689 +69.0699 87.692217 +71.0491 6.432873 +71.0855 2.789446 +73.0648 1.86126 +74.0964 0.421226 +77.0385 0.985025 +79.0542 49.46214 +81.0699 100 +83.0491 8.867199 +83.0855 28.972516 +85.0284 0.577809 +85.0648 7.007471 +91.0542 55.134646 +93.0335 2.487226 +93.0699 40.05843 +95.0491 11.737636 +95.0855 66.803622 +97.0648 8.091874 +97.1012 6.906925 +99.0441 0.570366 +99.0805 2.012808 +101.0601 0.427647 +103.0543 2.275336 +105.0449 3.828101 +105.0699 41.108394 +107.0855 19.266076 +109.0648 5.417786 +109.1012 17.243125 +111.0441 1.85338 +111.0803 2.466285 +115.0547 1.272653 +117.0698 4.754389 +119.0855 20.145594 +121.0283 8.75549 +121.0398 3.797309 +121.0649 0.834499 +121.1012 6.452573 +123.044 0.650628 +123.0804 7.029579 +123.1168 3.191774 +127.0386 0.435454 +129.07 0.782037 +131.0855 4.0316 +133.1012 10.339046 +135.1168 1.905112 +137.0596 0.51017 +137.096 1.491183 +142.0781 1.908104 +143.0857 0.765839 +145.0649 0.660405 +145.1011 0.809326 +147.044 0.536073 +147.1169 3.17273 +149.0234 10.988944 +155.0855 0.620493 +156.0934 0.652962 +157.1012 0.566134 +159.1173 0.525055 +161.096 0.42648 + +# SampleName = Carisoprodol +# InChI = InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) +# InChIKey = OFZCIYFFPZCNJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1809 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001000000000011000000000000000101110101111110001001001010000001111100011010101011111110010000000000000000000000000000 +55.0543 0.961726 +59.0492 0.622674 +62.0237 42.24437 +69.0699 1.585131 +71.0856 0.401181 +73.0648 0.589881 +86.0601 0.103744 +97.1012 42.957497 +104.0707 2.650019 +115.1118 17.052057 +133.1224 0.620815 +158.1177 45.57374 +176.1283 100 +200.1646 30.843916 +261.1812 1.388633 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +50.0152 0.119455 +51.0229 0.178449 +77.0385 4.169426 +79.0542 1.189721 +81.0334 0.363186 +95.0491 12.576686 +104.0494 100 +105.0333 1.340487 +105.0445 6.078076 +122.06 0.227241 +132.0443 2.031264 +165.0697 1.332727 +167.0729 0.241526 +180.0805 0.257052 +182.0964 3.987463 + +# SampleName = Carisoprodol +# InChI = InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) +# InChIKey = OFZCIYFFPZCNJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1809 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001000000000011000000000000000101110101111110001001001010000001111100011010101011111110010000000000000000000000000000 +53.0024 0.607378 +53.0387 3.252434 +55.0544 33.61302 +57.07 0.5518 +59.0493 5.603916 +62.0237 100 +67.0542 0.166128 +67.9893 0.188469 +69.0699 14.94487 +71.0856 0.54246 +73.0649 0.706807 +86.0602 0.432591 +97.1013 5.019205 +104.0707 1.741461 +115.112 0.152221 + +# SampleName = Maprotiline +# InChI = InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 +# InChIKey = QSLMDECMDJKHMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010001001000000110011001001100110100010010011000000001000001101101101011010111101000000000000000000000000000 +65.0384 0.102456 +69.0699 0.362585 +70.0651 1.899002 +72.0808 1.42713 +91.0542 23.123313 +105.0699 2.326429 +115.0542 0.871247 +117.0698 47.275455 +119.0855 1.970349 +128.0621 0.311535 +129.0699 3.690171 +131.0855 14.079945 +141.0698 9.791901 +143.0856 7.015943 +154.0775 0.227723 +155.0855 2.001248 +169.1012 24.192666 +178.0777 11.734237 +179.0855 1.730874 +189.0698 0.163919 +190.0775 0.121102 +191.0855 21.702648 +193.1012 7.082732 +203.0846 0.538674 +204.0934 1.997909 +205.1013 6.732356 +217.1015 0.348304 +218.1094 0.783478 +219.1169 75.372446 +232.1254 0.325502 +247.1482 2.402381 +250.1591 100 +278.1904 22.651958 + +# SampleName = Tetrazepam +# InChI = InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3 +# InChIKey = IQWYAQCHYZHJOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016843999958382483 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1102 +# NumPeaks = 224 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000010000000000001101110000101000011010001110101010011100011111110000111001011011000111101101001111010111111000000000000000000000000000 +56.0496 0.507006 +58.0287 3.041214 +65.0385 3.229027 +66.0464 0.510141 +67.0416 1.491312 +67.0542 29.627058 +68.0494 2.351092 +69.0698 0.592777 +70.065 0.589383 +77.0384 1.766054 +79.0541 33.628665 +80.0494 1.767888 +80.062 0.292983 +81.0698 64.795211 +82.065 4.560165 +83.0854 0.369072 +89.0384 1.09684 +91.0541 8.106867 +93.0571 0.341963 +93.0697 5.353581 +94.065 1.38689 +95.0491 4.899088 +95.0728 1.035123 +95.0854 7.418663 +96.0807 5.724191 +103.0541 0.37701 +104.0492 0.358287 +105.0446 1.970819 +106.065 0.29775 +108.0807 0.45604 +109.0646 1.17399 +110.0964 3.428823 +112.007 0.316657 +115.0538 0.596988 +116.0493 0.529385 +117.0571 14.811403 +118.065 4.288102 +119.0729 2.575405 +120.0806 2.236895 +125.0151 4.3236 +126.023 0.53891 +127.0309 0.512189 +128.0619 0.455502 +129.0572 0.394871 +129.0698 1.449626 +130.065 4.918946 +131.0728 7.42507 +132.0679 1.26525 +132.0806 0.339161 +134.0601 0.50491 +138.0105 2.15051 +139.0181 3.197343 +140.0259 7.013359 +140.0493 0.500921 +141.0697 1.7235 +142.0651 1.582808 +142.0776 0.541159 +143.0603 9.48649 +143.0728 6.160592 +144.0682 5.016233 +144.0807 8.225116 +145.076 1.077621 +145.0885 1.367025 +146.0598 0.494381 +146.0836 1.848785 +147.0677 4.481594 +149.0148 0.38922 +150.0106 2.372514 +151.0182 4.309628 +152.026 7.666244 +152.0617 1.255213 +153.0698 1.132265 +154.0417 33.057024 +154.0649 7.395362 +155.06 1.345033 +155.0728 3.758478 +155.0856 0.337023 +156.0682 2.565172 +156.0807 5.071716 +157.0397 0.467866 +157.0759 3.188477 +157.0885 3.744805 +158.0838 0.583091 +158.0963 0.539453 +159.0677 0.365845 +159.0913 0.50295 +160.0996 0.335453 +164.026 19.269995 +165.0215 2.763537 +165.034 2.966717 +165.0698 4.32453 +166.0416 3.049513 +166.0647 1.142097 +166.0774 1.189154 +167.0131 8.350925 +167.0728 8.462456 +168.0682 1.371779 +168.0806 20.179201 +169.0767 4.95031 +169.0884 25.059996 +170.0842 3.465449 +170.0962 9.815768 +171.0915 18.910312 +171.1039 2.230926 +172.063 7.901418 +172.0993 12.755411 +175.0185 0.520953 +175.0308 0.336788 +176.0258 1.439531 +177.0338 3.196625 +178.0416 21.632602 +178.0774 1.327495 +179.0369 13.187369 +179.0498 1.786437 +179.0854 1.562665 +180.0209 5.922861 +180.0447 1.467368 +180.0806 12.069543 +180.093 0.886794 +181.0286 1.240735 +181.0765 3.420001 +181.0884 15.306882 +182.0366 3.033699 +182.0837 15.114503 +182.0963 27.977258 +183.0915 31.171163 +183.1041 23.83099 +184.0754 0.439056 +184.0994 5.855335 +184.1114 2.626505 +185.1071 9.130174 +188.0261 1.606186 +189.0344 0.326156 +190.0417 6.222043 +191.0372 2.119634 +191.0494 7.72503 +192.0204 0.3725 +192.045 1.906948 +192.0572 3.37028 +192.0806 1.02186 +193.0526 4.659647 +193.0886 2.128446 +194.0366 1.690711 +194.0962 11.302097 +195.0914 4.98389 +195.1042 5.241669 +196.0994 5.403344 +196.1119 33.025188 +197.1071 83.706024 +197.1196 36.645871 +198.0782 1.3921 +198.1149 14.9389 +198.1275 24.597385 +199.0863 12.682845 +200.0942 9.658026 +201.0335 2.811652 +202.0414 10.691801 +203.0367 7.912701 +203.0493 3.90059 +204.0574 12.963675 +205.0526 3.426586 +205.0651 1.330052 +206.0605 1.141479 +207.0682 5.825504 +207.1045 0.579836 +208.112 7.633921 +209.0475 1.899963 +209.1073 4.069981 +209.1199 2.34994 +210.0791 0.542939 +210.1151 3.579644 +210.1276 0.317182 +211.0863 7.406378 +211.1228 7.806741 +212.0942 3.95503 +213.1021 21.219672 +214.0416 3.712098 +215.0373 1.133782 +215.0495 3.234724 +216.0574 9.427714 +217.0525 15.259382 +217.0651 6.312506 +218.0605 14.780247 +218.0729 2.314724 +219.0679 2.917123 +221.048 0.616477 +223.1227 1.531627 +224.1309 0.6308 +225.102 100 +225.1383 33.96554 +226.1098 24.178724 +226.1463 4.333589 +228.0572 3.928669 +229.0647 1.117688 +230.0612 0.633275 +230.0727 5.267141 +231.0315 0.530041 +231.0685 5.814918 +231.0802 1.005651 +232.0885 15.974025 +233.0839 5.95253 +233.0965 1.359924 +235.063 5.960781 +237.1024 0.333057 +238.1096 0.530702 +239.1174 3.39165 +242.0736 0.365584 +243.0693 0.87853 +244.0523 1.391346 +244.0887 1.757951 +245.0471 1.529575 +245.0837 9.301854 +246.092 1.903099 +247.0639 1.924335 +251.1178 0.37317 +252.1259 0.36146 +253.1333 23.219708 +254.141 1.540414 +259.0634 1.664365 +259.0998 1.125165 +261.0789 3.393657 +261.1149 1.668323 +287.0937 0.300577 +289.11 2.987733 + +# SampleName = Mianserin +# InChI = InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 +# InChIKey = UEQUQVLFIPOEMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999992359662 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.1699 +# NumPeaks = 132 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +50.0149 0.17477 +51.0229 0.415859 +53.0022 0.137516 +53.0386 1.477403 +54.0338 0.146295 +56.0495 9.555541 +57.0573 0.758233 +58.0651 100 +63.0228 0.432345 +65.0385 6.685893 +67.0417 0.122759 +67.0542 0.112108 +70.0651 12.122251 +72.0807 1.588099 +77.0384 2.739196 +78.0464 0.770019 +79.0542 5.094387 +80.0494 0.420952 +81.0334 0.104388 +82.065 0.688633 +83.0602 0.127248 +85.076 4.951882 +89.0385 1.212918 +90.0465 1.081205 +91.0542 69.724032 +92.0494 3.087551 +93.0574 1.514469 +93.0699 1.307348 +94.065 0.543753 +95.0491 4.885607 +97.076 0.151947 +98.0838 0.582353 +102.0464 0.125234 +103.0542 8.891195 +104.0493 1.235805 +104.0621 0.752687 +105.0447 2.483874 +105.0699 10.392095 +106.0651 13.468987 +107.0728 0.389541 +109.0648 0.552933 +115.0542 27.683267 +116.0494 3.807066 +116.062 3.882343 +117.0572 13.014884 +117.0698 12.006769 +118.0651 29.562256 +119.0603 0.696272 +119.073 1.713721 +119.0856 0.914933 +120.0807 9.400691 +127.0541 0.124419 +128.0494 0.73909 +128.062 4.351521 +129.0698 4.831741 +130.0651 18.086289 +131.0602 0.579156 +131.0729 6.963625 +131.0853 0.678803 +132.0807 2.797242 +133.0758 0.140421 +133.0884 0.376662 +134.0598 0.403884 +141.0698 0.959723 +142.0649 0.684234 +143.0729 2.476764 +144.0808 13.745407 +145.0647 0.519153 +145.0761 0.763894 +145.0886 1.850866 +146.06 0.398643 +146.0964 6.292641 +152.0618 0.837825 +153.0697 0.600102 +155.0604 1.043838 +156.0808 1.682924 +157.0886 2.583811 +158.0964 4.072363 +159.0916 1.034241 +160.1122 0.408207 +161.1073 4.569398 +165.0699 6.875493 +166.0777 4.523731 +167.0727 0.47343 +167.0854 0.923481 +170.0964 0.14226 +171.0921 0.156946 +172.1118 0.146686 +173.1073 1.367802 +174.1149 0.180896 +176.0616 0.154661 +177.07 0.653415 +178.0776 12.764448 +179.0855 5.311755 +180.0806 1.400118 +181.101 1.110073 +189.0697 0.646856 +190.0651 0.375401 +190.0774 0.492371 +191.073 0.93135 +191.0854 2.005452 +192.0807 8.110135 +192.0938 0.459931 +193.0886 39.821244 +194.0964 4.744975 +202.0777 1.033351 +203.0855 0.889224 +204.0808 6.997757 +205.0888 1.608698 +206.0964 13.546769 +207.1043 6.790643 +208.1121 8.320398 +216.08 0.150532 +217.0885 2.895154 +218.0964 5.344368 +219.0916 0.949342 +219.104 1.39687 +220.1121 3.388203 +221.1196 0.197898 +222.1274 1.004726 +230.0957 0.199912 +231.1039 0.245285 +232.1125 0.889649 +233.1073 1.392807 +234.1269 0.162535 +235.1229 0.155205 +247.1229 1.920095 +248.1309 1.273692 +249.1387 0.221502 +261.1382 0.12567 +262.1459 0.166529 +263.1537 0.407081 + +# SampleName = Meperidine +# InChI = InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 +# InChIKey = XADCESSVHJOZHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.1645 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000000110000001000010100000000101101110100111001011000000011000001101111001111111111111000000000000000000000000000 +70.0651 0.114555 +174.1278 2.618544 +202.1227 0.811833 +220.1334 1.391346 +248.1646 100 + +# SampleName = Meperidine +# InChI = InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 +# InChIKey = XADCESSVHJOZHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.1645 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000000110000001000010100000000101101110100111001011000000011000001101111001111111111111000000000000000000000000000 +70.0651 23.111926 +82.0651 0.142292 +83.073 0.111857 +91.0541 0.950988 +96.0807 0.691176 +97.0886 0.436352 +98.0965 1.116332 +99.0441 0.747024 +103.0541 0.717038 +105.0699 0.445603 +117.07 1.04365 +127.0753 0.257786 +129.0695 0.118102 +131.0856 3.598351 +143.0857 0.438745 +145.065 0.74756 +145.1012 1.658259 +158.0965 0.313715 +159.1042 0.157746 +172.1123 0.413013 +174.1278 74.58897 +175.1355 0.402911 +176.1434 3.196841 +184.1122 1.383352 +202.1227 5.565462 +220.1333 100 +230.1541 0.104652 +246.1495 0.336671 +248.1646 84.666298 + +# SampleName = Meperidine +# InChI = InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 +# InChIKey = XADCESSVHJOZHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.1645 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000000110000001000010100000000101101110100111001011000000011000001101111001111111111111000000000000000000000000000 +58.0652 0.48906 +67.0542 0.44921 +70.0651 83.927674 +71.0729 0.106396 +79.0542 0.166671 +81.0335 0.487818 +82.0651 1.232868 +83.073 0.852816 +84.0809 0.145442 +91.0542 8.07045 +96.0444 0.427262 +96.0808 3.362306 +97.0886 2.709997 +98.0965 7.677102 +99.0441 4.221468 +103.0543 8.072084 +105.0336 1.152509 +105.0699 2.961081 +115.0543 1.041626 +116.0621 0.694418 +117.0699 6.587767 +127.0754 0.107984 +128.062 0.543087 +129.0699 2.009251 +130.0778 1.188279 +131.0856 23.292897 +133.0649 0.504231 +140.0707 0.40507 +141.0699 0.18017 +142.0865 0.393074 +143.0856 1.603788 +145.0648 1.149912 +145.1012 2.829354 +146.0964 0.437785 +158.0965 0.546541 +159.0805 0.20547 +159.1044 0.650757 +169.0887 0.212262 +172.1121 1.57343 +174.1278 70.229484 +175.1355 0.833666 +176.1434 12.134089 +184.1123 3.238755 +202.1226 3.052111 +218.1177 0.595496 +220.1333 100 +248.1647 14.859272 + +# SampleName = Meperidine +# InChI = InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 +# InChIKey = XADCESSVHJOZHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.1645 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000000110000001000010100000000101101110100111001011000000011000001101111001111111111111000000000000000000000000000 +53.0386 0.191237 +57.0574 0.737137 +58.0651 1.012155 +65.0387 0.399647 +67.0542 0.820685 +68.0495 0.249343 +69.0699 0.211367 +70.0651 100 +71.073 0.2381 +77.0385 0.174772 +79.0542 1.13683 +81.0335 1.210189 +81.0573 0.132647 +82.0651 3.284381 +83.073 2.176844 +84.0807 0.141919 +91.0542 31.838356 +94.0651 0.716056 +95.0492 0.256535 +96.0444 0.499919 +96.0808 6.517866 +97.0887 3.410928 +98.0965 9.610337 +99.0441 5.620834 +102.0463 0.11546 +103.0543 25.54509 +105.0336 1.455181 +105.0699 6.214797 +107.0491 0.597633 +107.0728 0.198479 +115.0542 5.505897 +116.0621 4.360589 +117.0699 10.445607 +122.0965 0.194795 +128.0621 2.658223 +129.0699 6.111834 +130.0778 2.519564 +131.0856 35.62884 +132.0808 0.139442 +133.065 0.780665 +140.0706 0.543116 +141.0699 0.458623 +142.0866 0.212125 +143.0603 0.153067 +143.0733 0.143572 +143.0855 2.173898 +144.0809 0.19598 +145.0649 1.097217 +145.1015 1.339763 +146.0968 0.853492 +155.0604 0.491416 +157.0886 0.188254 +158.0965 1.056277 +159.0807 0.165793 +159.1043 1.374071 +160.1122 0.16757 +168.0808 0.213032 +169.0887 0.816414 +172.1121 2.617381 +174.1278 42.952717 +175.1356 0.585331 +176.1434 8.199051 +182.0965 0.132995 +184.1122 2.517555 +202.1223 1.103304 +218.1179 0.470749 +220.1333 27.949961 +248.1651 0.926567 + +# SampleName = Deprenyl +# InChI = InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 +# InChIKey = MEZLKOACVSPNER-GFCCVEGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000033978853 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000001100110000010000001000000001000001000111001011010111101000000000000000000000000000 +51.0227 0.123621 +65.0386 0.841174 +70.0651 1.676253 +91.0542 100 +96.0809 0.123816 +119.0855 0.395974 + +# SampleName = Mianserin +# InChI = InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 +# InChIKey = UEQUQVLFIPOEMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999992359662 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.1699 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +50.0151 13.427707 +51.0229 30.478472 +53.0022 3.345382 +53.0386 12.18561 +53.9974 1.225087 +54.0338 0.847147 +55.0178 0.41937 +56.0495 10.251346 +57.0572 1.659086 +58.0651 14.451043 +62.0151 3.774006 +63.0229 26.578312 +64.0307 2.486254 +65.0386 100 +66.0463 2.750245 +67.0415 1.73579 +67.0542 0.262334 +70.0651 0.267478 +74.015 2.137283 +75.0228 4.800149 +76.0307 2.029286 +77.0385 20.506251 +78.0338 0.983745 +78.0464 9.258629 +79.0541 3.917711 +80.0494 0.424105 +81.0335 1.663722 +87.0229 1.385982 +88.0307 1.014216 +89.0385 67.925037 +90.0464 11.550418 +91.0542 62.38968 +92.0494 0.494919 +93.0573 1.33924 +94.0412 0.320101 +94.0654 0.233901 +95.0491 37.281392 +96.0443 0.966432 +102.0464 10.429341 +103.0542 15.965152 +104.0494 1.036732 +105.0447 20.809838 +106.0651 1.254284 +113.0384 1.475706 +115.0542 58.076633 +116.0494 2.67388 +116.062 1.366616 +117.0572 10.18013 +117.0699 0.546043 +118.0651 2.822063 +119.0491 0.922095 +126.0464 4.613442 +127.0542 2.820761 +128.0493 2.029028 +128.062 9.957121 +129.0446 1.241161 +129.0573 2.225122 +130.0651 12.955972 +131.0729 0.482008 +139.0542 10.685361 +140.0492 2.877308 +140.062 0.2672 +141.0573 0.515737 +141.07 0.295208 +142.0648 1.378609 +143.0728 1.155012 +144.0807 2.210205 +145.0647 1.3513 +146.0599 0.39408 +150.0463 8.27968 +151.054 4.393064 +152.062 22.321383 +153.0574 0.484996 +154.065 0.464876 +155.0602 1.728329 +163.0541 14.461121 +164.0494 1.002367 +164.0619 11.525504 +165.0699 36.333373 +166.065 1.527645 +167.0729 1.382149 +168.057 3.748949 +169.0648 13.52564 +176.062 23.723356 +177.0576 2.771932 +177.0697 8.405507 +178.0646 1.258644 +178.0776 12.578134 +179.0602 4.259296 +179.0728 0.377216 +180.0804 0.483223 +187.0541 1.659306 +188.0619 1.127635 +189.0698 9.610164 +190.065 8.355758 +191.0728 4.352587 +192.0805 1.173415 +196.0516 1.470691 +200.0618 1.4728 +202.065 0.894413 +202.0776 0.932653 +203.0728 3.176145 +204.0807 7.542342 +206.0967 0.332607 +214.0648 0.977994 +215.0727 1.24251 +216.0808 4.340144 +217.0883 0.96652 +218.0843 0.381356 + +# SampleName = Meperidine +# InChI = InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 +# InChIKey = XADCESSVHJOZHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.1645 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000000110000001000010100000000101101110100111001011000000011000001101111001111111111111000000000000000000000000000 +53.0387 0.172293 +56.0496 0.185123 +57.0573 1.290251 +58.0652 1.628825 +65.0386 1.67767 +67.0542 0.889024 +68.0496 0.71141 +69.0699 0.219611 +70.0651 100 +71.0491 0.136734 +71.0729 0.711605 +77.0385 0.997654 +79.0542 3.084804 +80.0494 0.161907 +81.0336 1.629611 +81.0573 0.512313 +82.0651 6.469145 +83.073 3.22396 +84.0808 0.558488 +91.0542 75.433161 +94.0652 1.45179 +95.0492 2.066297 +96.0808 9.579274 +97.0887 2.403645 +98.0965 5.739112 +99.0441 4.099589 +102.0462 0.139363 +103.0543 55.73576 +105.0336 1.960702 +105.0446 1.117794 +105.0699 8.531423 +107.073 0.753976 +112.0756 0.268515 +115.0543 14.228523 +116.0621 11.797551 +117.0699 12.611023 +128.0621 5.527759 +129.0699 12.238325 +130.0778 2.91962 +131.0856 27.389739 +132.0807 0.173531 +133.0647 0.994019 +140.0707 0.193335 +141.0699 0.581453 +142.0864 0.213216 +143.0605 0.167041 +143.0733 0.135624 +143.0856 1.266697 +144.0809 0.139549 +145.065 0.92403 +145.1013 0.497211 +146.0967 0.586566 +155.0603 1.170291 +157.0887 0.316866 +158.0967 1.468944 +159.0804 0.144365 +159.1041 0.936142 +160.1121 0.57442 +168.0811 0.805426 +169.0884 0.537132 +172.1121 2.381271 +174.1278 30.152785 +176.1435 2.204625 +182.0964 0.280764 +183.1045 0.698601 +184.1119 0.878274 +218.1183 0.121265 +220.1334 4.685554 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03609600003073865 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.9788 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +170.9965 6.315226 +171.981 0.152144 +289.0023 23.788015 +324.979 100 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1136 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +57.9934 7.7972 +59.0012 0.402342 +71.0503 0.247195 +93.0346 11.150445 +102.0348 0.223203 +108.0217 0.287378 +118.03 1.842486 +119.0377 0.956991 +120.0455 0.445091 +121.0294 0.178141 +123.045 0.107255 +146.0248 1.509499 +147.0325 0.549788 +148.0403 0.287648 +149.0243 0.955022 +165.0429 0.487683 +192.0173 0.190112 +193.0866 0.106895 +222.1136 100 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1281 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +50.0152 0.204317 +51.023 0.101913 +53.0023 0.223546 +53.0386 0.444151 +57.0699 0.890758 +65.0386 0.468002 +67.0542 0.642852 +77.0385 3.908368 +78.0464 0.16767 +79.0542 7.582541 +80.0495 0.803984 +81.0335 1.143189 +93.0573 0.175863 +94.0413 0.748331 +94.065 0.938582 +95.0491 12.935155 +104.0494 0.659706 +105.0448 5.693882 +106.0415 0.103083 +107.0491 100 +108.0442 0.824217 +122.06 0.923017 +133.0522 0.57552 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011904000018603256 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.9934 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +77.0152 0.359196 +97.0649 0.148319 +98.9842 100 +127.0182 0.394497 +129.0101 0.313798 +139.0155 0.234009 +153.0698 0.101645 +154.9894 13.413392 +173.0115 0.184263 +174.9921 12.253955 +198.9904 0.332087 +251.0001 0.544227 +326.9934 3.112229 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011904000018603256 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.9934 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +67.0542 0.170812 +72.9839 0.691522 +77.0152 0.279533 +79.0542 0.126272 +81.0699 0.1686 +91.0541 0.163351 +95.0491 0.293311 +98.9843 100 +105.0446 0.103571 +105.07 0.108524 +109.0286 0.15326 +109.0648 0.110038 +113.9868 0.100242 +126.9945 0.834391 +127.0182 1.514672 +131.9972 0.128124 +145.0051 1.053941 +152.062 0.360486 +154.9894 4.968239 +154.9998 0.91057 +168.057 0.163153 + +# SampleName = Dihydrocodeine +# InChI = InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = RBOXVHNMENFORY-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1751 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110001101001010110011001001110110101110001111001000011100011111111011011111111111000000000000000000000000000 +199.075 0.130067 +302.1751 100 + +# SampleName = Deprenyl +# InChI = InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 +# InChIKey = MEZLKOACVSPNER-GFCCVEGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000033978853 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1434 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000001100110000010000001000000001000001000111001011010111101000000000000000000000000000 +65.0384 0.131836 +70.0651 20.902328 +77.0384 0.140043 +91.0543 89.282238 +96.0809 0.492327 +97.0885 0.242607 +119.0856 100 +148.1122 0.430496 +188.1434 58.591815 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1751 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +56.0495 0.130328 +57.0574 0.410754 +58.0652 0.672088 +65.0386 0.752292 +67.0542 10.075184 +68.0494 1.894847 +69.0699 0.114688 +70.0651 2.79135 +77.0385 1.956163 +79.0542 1.181619 +81.0699 0.151066 +82.0651 5.589077 +83.073 2.885416 +91.0542 19.117257 +93.0698 81.126475 +94.0651 0.489364 +95.0491 5.19237 +95.073 1.447192 +95.0855 5.3725 +96.0807 3.495162 +97.0885 0.306386 +98.0964 1.697666 +103.0542 4.04453 +105.0448 2.238414 +107.0856 0.145931 +108.0807 0.317116 +109.0886 0.635343 +121.0648 5.408482 +122.0964 0.657448 +124.1121 100 +125.1198 2.076997 +140.1069 1.474575 +142.1227 5.286069 +214.1586 0.511058 +260.1647 0.408469 +290.1751 6.249467 + +# SampleName = Cathine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 +# InChIKey = DLNKOYKMWOXYQA-IONNQARKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0496 0.168769 +91.054 0.726315 +93.0697 0.192423 +115.0542 1.456562 +117.0698 16.676789 +119.0728 0.283753 +134.0964 100 +152.1069 0.437418 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 164 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +50.0151 0.694497 +51.0228 0.855787 +53.0022 2.255137 +53.0386 8.183556 +53.9974 0.178612 +55.0179 3.028154 +55.0543 37.943764 +57.0335 2.770701 +57.0699 3.947565 +59.0492 2.635526 +63.0228 0.162345 +65.0386 10.045139 +66.0464 0.790845 +67.0542 56.170735 +67.9893 0.53595 +69.0335 8.74684 +69.0699 16.708638 +71.0492 1.141376 +71.0855 0.131141 +73.0649 0.300419 +77.0385 5.943637 +78.0464 0.690861 +79.0542 65.984096 +80.0621 0.977935 +81.0699 61.755005 +83.0491 12.522465 +83.0855 3.130074 +85.0647 1.129311 +91.0542 100 +92.0621 1.104446 +93.0699 70.482904 +94.0414 0.523081 +94.0778 0.887169 +95.0492 22.934919 +95.0855 55.211627 +97.0648 5.089567 +102.0465 0.148345 +103.0542 8.431085 +104.0621 1.818135 +105.0448 10.471176 +105.0699 99.516539 +106.0414 0.293016 +106.0777 2.32518 +107.0491 3.366534 +107.0855 52.536093 +108.057 0.779418 +108.0932 0.538643 +109.0648 12.338797 +109.1012 11.809711 +111.0805 2.82084 +115.0543 7.282482 +116.0621 4.251058 +117.0699 16.121771 +118.0777 1.350063 +119.0605 5.214334 +119.0856 67.356615 +120.0569 0.229196 +120.0933 1.654733 +121.0648 10.55072 +121.1012 30.816303 +122.0724 0.873957 +123.0805 5.91518 +123.1168 2.259957 +125.0599 0.186762 +125.0962 0.895594 +128.0621 6.976127 +129.0699 11.90563 +130.0778 5.024034 +131.0856 24.605815 +132.0571 0.20537 +132.0934 1.13795 +133.0648 2.323506 +133.076 1.991788 +133.1012 22.581916 +134.0725 1.045202 +134.109 0.267303 +135.0804 26.653574 +135.1168 3.981065 +137.0961 1.193605 +137.1325 0.203741 +139.1119 0.865499 +141.0699 5.916599 +142.0778 10.546353 +143.0856 13.762885 +144.0933 5.335225 +145.0648 1.933984 +145.1012 18.542743 +146.0725 1.248121 +146.1093 0.853951 +147.0804 2.140564 +147.1168 7.696929 +148.0883 0.231031 +149.0961 18.096071 +151.112 0.262303 +152.0616 0.152548 +153.07 2.029311 +154.0778 1.005486 +155.0604 0.831455 +155.0855 6.481689 +156.0934 7.488548 +157.1012 8.607531 +158.0724 0.924555 +158.109 4.284756 +159.0806 2.577002 +159.1168 7.329146 +160.0885 1.091303 +160.1247 0.819416 +161.0961 2.620886 +161.1325 1.841139 +163.1117 0.910396 +163.1476 0.171258 +165.0699 0.843268 +166.0777 0.198416 +167.0856 3.601805 +168.0933 1.556455 +169.1012 5.749603 +170.1091 1.854729 +171.0805 0.490226 +171.1169 3.894827 +172.0879 0.500378 +172.1246 0.518601 +173.0961 1.387775 +173.1326 4.889904 +174.1044 0.429652 +175.1117 0.987524 +175.1481 1.497713 +178.077 0.16082 +179.0855 0.851012 +180.0934 0.513079 +181.1011 3.739397 +182.1091 2.508722 +183.1169 3.606344 +184.1247 0.910016 +185.0959 0.875077 +185.1323 1.376267 +186.1036 0.223599 +186.1401 0.125607 +187.112 0.884884 +187.1481 0.662446 +189.1273 0.270039 +189.1634 0.276254 +192.0931 0.222194 +193.1014 0.604376 +194.1092 0.698843 +195.1168 2.156645 +196.1249 1.239021 +197.1325 2.426356 +198.1408 0.441635 +199.1116 0.712552 +199.1483 1.023618 +200.1193 0.214829 +201.1272 0.703954 +209.1327 0.861615 +210.1403 0.271555 +211.1486 0.928157 +213.1272 0.293857 +213.1641 0.154039 +215.143 0.734481 +223.1481 0.950403 +225.1638 0.151538 +227.1429 0.220533 +227.1797 0.121253 +235.1481 0.222788 +237.1637 0.169077 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1751 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +53.0387 0.243221 +56.0495 0.295521 +58.0652 32.018944 +63.0229 0.393435 +65.0386 11.479907 +67.0542 10.003858 +68.0494 0.276865 +69.0335 0.962946 +69.0573 0.903779 +70.0651 17.212776 +71.0127 1.821406 +71.0729 0.473642 +72.0808 1.710224 +77.0386 5.841492 +78.0464 1.079881 +79.0542 7.700521 +81.0336 0.984311 +81.0699 7.128248 +82.0651 2.806545 +84.0808 31.034606 +85.0886 1.159123 +89.0386 1.141766 +91.0542 100 +92.062 2.075442 +93.0698 3.407754 +94.0413 2.999113 +95.0491 25.394966 +102.0464 0.551053 +103.0542 4.89584 +104.0621 1.386671 +105.0447 7.460753 +105.0699 3.017651 +107.0492 3.612966 +109.0648 7.926578 +115.0542 79.7127 +116.0619 2.691254 +117.0698 23.039199 +119.0492 7.782505 +120.057 4.741588 +121.0647 2.813066 +123.044 25.194817 +127.054 1.185864 +128.062 22.28539 +129.0699 12.146168 +131.0492 11.108524 +133.0647 0.452872 +137.0597 8.077179 +141.0698 31.493068 +142.0778 1.697901 +143.0731 0.377849 +144.057 4.114177 +145.0648 4.464395 +147.044 0.906854 +152.0621 3.856582 +153.0699 2.569054 +154.0776 0.307941 +155.0605 4.271586 +155.0855 0.435218 +156.0807 0.276093 +158.0964 0.343381 +161.0599 0.875219 +164.0616 0.494512 +165.0548 3.203386 +165.0699 17.831427 +166.0777 3.79695 +167.0854 1.108137 +169.0647 1.025285 +170.0964 0.466513 +172.1124 0.31508 +176.0617 1.956933 +177.0699 3.512752 +178.0777 60.776423 +179.0855 27.809656 +180.0933 0.286512 +181.065 0.349882 +181.1012 0.340992 +189.0699 27.610627 +190.0777 19.992147 +191.0855 21.937736 +192.0933 1.999767 +193.0646 0.228704 +193.101 1.047929 +194.0726 2.555314 +195.0804 0.457998 +201.0696 2.080802 +202.0777 34.80033 +203.0855 56.596947 +204.0935 19.083769 +205.0649 9.067217 +205.1011 3.158361 +206.0726 2.078325 +207.0805 16.940824 +208.0887 0.355539 +213.0699 2.722996 +214.0777 2.707995 +215.0856 32.43263 +216.0938 1.787421 +217.0644 0.483583 +217.101 3.483032 +218.0727 11.482888 +219.0805 11.590702 +220.0885 1.411838 +221.0967 0.942258 +226.0777 3.743584 +227.0855 12.35926 +228.0933 30.624165 +229.1013 13.381583 +230.1091 0.278585 +231.0805 58.198717 +232.0883 10.869025 +233.0961 3.700937 +245.0963 2.389257 +246.1042 0.485159 +263.0712 0.284153 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1751 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +58.0652 0.170728 +84.0807 0.147454 +165.0544 0.381911 +247.1118 0.521895 +293.1173 0.70714 +338.175 100 + +# SampleName = Deprenyl +# InChI = InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 +# InChIKey = MEZLKOACVSPNER-GFCCVEGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000033978853 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000001100110000010000001000000001000001000111001011010111101000000000000000000000000000 +51.0227 0.105705 +65.0386 0.32528 +70.0651 3.640312 +91.0542 100 +96.0809 0.178743 +119.0856 2.896689 + +# SampleName = Cathine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 +# InChIKey = DLNKOYKMWOXYQA-IONNQARKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0495 0.872076 +79.0543 0.163655 +91.0541 2.473324 +93.0698 0.763303 +106.0651 0.385758 +115.0542 9.77139 +116.062 0.173423 +117.0698 57.986128 +119.0729 1.619665 +134.0964 100 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034747999990258904 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.0312 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +64.0192 2.10049 +65.0144 0.801083 +65.9984 0.221909 +79.0302 0.489722 +92.0254 45.6979 +107.0251 4.326869 +135.0312 100 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03455800003848708 +# MSLevel = MS2 +# IonizedPrecursorMass = 564.3085 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +55.0542 0.551722 +56.0495 0.924869 +64.9787 0.32223 +65.0386 0.26118 +67.0542 7.525323 +68.0493 0.59166 +69.0698 0.376 +70.0651 6.779141 +79.0542 1.362171 +81.0699 5.291409 +83.0855 2.716062 +84.0808 0.306889 +91.0542 6.279148 +93.0698 1.98468 +94.0652 0.499398 +95.0855 0.396948 +105.0698 0.196451 +107.0855 1.107523 +109.1012 8.012369 +110.0964 0.254969 +115.0543 0.394965 +117.0699 1.862527 +119.0255 0.37507 +121.1011 0.639365 +122.9841 0.272495 +123.1168 0.785673 +128.0618 0.699693 +129.0698 1.815189 +131.0855 1.380458 +133.0202 1.305049 +135.1168 0.646316 +137.0151 0.208058 +142.0779 0.424437 +143.0856 0.294951 +151.031 0.114987 +152.1434 100 +157.1011 0.208358 +161.0363 0.210718 +161.0514 3.322108 +179.062 2.918055 +194.1541 0.581699 +197.0725 3.781276 +198.1491 0.121104 +203.0618 0.199078 +221.0724 0.346968 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03455800003848708 +# MSLevel = MS2 +# IonizedPrecursorMass = 564.3085 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +152.1434 56.816234 +176.1434 0.507266 +179.0615 0.174117 +194.1539 0.771367 +197.0726 0.861232 +198.1488 1.051556 +221.0726 3.437444 +222.1487 0.187319 +239.0829 0.58378 +348.209 1.158172 +372.2087 12.88788 +390.2192 100 +418.214 17.77446 +436.2245 13.892193 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01344199984032457 +# MSLevel = MS2 +# IonizedPrecursorMass = 562.2939 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +73.0295 7.154617 +196.1343 0.131847 +213.0686 0.889447 +220.134 17.968219 +293.0948 2.956452 +372.2097 2.532799 +416.1997 100 +434.2101 1.018609 +490.2362 0.182587 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01344199984032457 +# MSLevel = MS2 +# IonizedPrecursorMass = 562.2939 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +73.0295 10.646023 +97.0295 1.298831 +179.0633 0.201273 +195.0582 0.306249 +196.1342 1.206613 +213.0687 4.426507 +220.1342 100 +237.0685 1.555796 +293.0947 0.830877 +330.1985 0.2814 +372.2096 6.618508 +390.2206 0.146984 +416.1997 4.836561 +434.2108 0.114271 + +# SampleName = N-ethyl-4-methoxybenzamide +# InChI = InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12) +# InChIKey = KIOWCVBPJXEJLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000011000000100000000010111001000010001100000000001000011000111111111111111111000000000000000000000000000 +72.0443 4.387165 +77.0384 0.365979 +92.0253 0.467052 +94.0412 0.943827 +95.0489 0.242021 +109.0647 16.454817 +125.0596 0.254451 +135.0439 100 +180.1017 94.480149 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013252000030661293 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0458 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +54.0339 17.784199 +55.018 0.172582 +55.0293 0.145324 +64.0182 3.110384 +65.0134 0.490622 +66.0339 0.428632 +67.0291 2.579564 +68.0131 1.192513 +69.021 0.199443 +70.0399 0.437656 +81.0447 5.112956 +82.0287 1.739925 +82.04 1.123519 +83.0241 0.214166 +93.0084 0.539453 +94.0399 23.298371 +109.0397 3.736712 +109.0509 0.944755 +110.0349 100 +119.0352 3.126469 +120.0192 19.415232 +137.0458 50.278931 + +# SampleName = Normianserin +# InChI = InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2 +# InChIKey = ZBILSSSEXRZGKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1543 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100100110000100000010110011000001100000101110010011000001011000101101101101011010011101000000000000000000000000000 +56.0494 1.542326 +58.0651 0.262698 +71.0603 1.946011 +77.0383 0.211977 +83.0603 0.161004 +84.068 0.139061 +91.0541 3.796933 +92.0493 0.130615 +93.0572 0.174639 +93.0698 0.15346 +103.0542 0.413642 +105.0698 3.358283 +106.065 1.578837 +115.0541 1.00741 +116.0619 0.147469 +117.0572 0.444829 +117.0698 2.566771 +118.065 26.655662 +119.073 0.541969 +119.0854 0.477075 +120.0807 28.091876 +122.0963 0.211738 +129.0698 1.978535 +130.0651 2.78827 +131.0728 0.300109 +131.0855 0.135706 +132.0807 26.50391 +134.0963 3.676976 +143.0728 0.457936 +144.0807 5.459368 +145.076 0.45798 +145.0885 0.849998 +146.0963 1.606857 +147.0916 12.574432 +156.0807 0.437839 +158.0963 6.272738 +159.0919 0.351358 +160.0994 1.433006 +178.0773 0.571936 +179.0854 2.047422 +181.1012 0.260584 +191.0851 0.347104 +193.0883 1.581793 +193.1013 0.222835 +194.0963 1.622384 +196.112 3.913329 +204.081 0.491017 +205.0885 1.293526 +206.0964 1.675873 +207.1041 0.442001 +208.112 100 +217.1011 0.185541 +218.096 0.524134 +219.1042 1.318987 +220.112 1.296535 +222.1276 3.339748 +223.1228 1.393836 +232.1119 0.690052 +234.1276 9.169608 +249.1385 6.320728 +251.1541 60.451423 + +# SampleName = Normianserin +# InChI = InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2 +# InChIKey = ZBILSSSEXRZGKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1543 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100100110000100000010110011000001100000101110010011000001011000101101101101011010011101000000000000000000000000000 +71.0603 0.411119 +105.0698 0.105073 +106.0649 0.171515 +117.0697 0.154894 +118.065 3.923411 +120.0807 2.632059 +130.0647 0.130887 +132.0807 3.776833 +134.0963 1.482422 +144.0807 1.249615 +146.0965 0.106927 +147.0916 1.933457 +158.0963 1.014729 +160.0994 0.137889 +179.0856 0.423793 +194.0959 0.142956 +196.1119 0.524642 +205.0882 0.195184 +206.0962 0.182881 +208.112 19.990755 +220.1123 0.147167 +222.1275 0.265601 +223.1231 0.185709 +234.1276 2.961391 +249.1386 1.415509 +251.1541 100 + +# SampleName = N-ethyl-4-methoxybenzamide +# InChI = InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12) +# InChIKey = KIOWCVBPJXEJLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000011000000100000000010111001000010001100000000001000011000111111111111111111000000000000000000000000000 +72.0443 5.582414 +77.0383 0.422263 +79.0541 0.17681 +81.0698 0.241744 +92.0253 0.51116 +94.0412 2.961189 +95.049 0.681224 +105.0446 0.32716 +107.0491 0.293278 +109.0647 12.731338 +125.0596 1.201251 +134.0601 0.428968 +135.044 100 +180.1017 12.314713 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272400002174436 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0823 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +108.0217 0.105232 +109.0296 0.788362 +121.0296 0.136468 +122.0374 13.985718 +123.0452 0.71037 +124.0166 0.251976 +135.0452 0.766033 +137.0245 0.642552 +137.0609 0.210946 +139.0403 0.143339 +148.0403 0.321121 +149.0482 7.698086 +154.0272 0.617466 +162.0564 1.110365 +163.0643 0.139991 +164.0717 100 +182.0823 8.009391 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013252000030661293 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0458 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +54.0339 7.359485 +64.0182 0.832382 +66.0339 0.155938 +67.0291 0.968882 +68.0131 0.500341 +81.0447 5.766469 +82.0287 1.719289 +82.04 0.504872 +93.0084 0.180016 +94.04 24.429904 +95.0238 0.138106 +109.0397 5.398915 +109.0509 0.973221 +110.0349 83.840571 +119.0352 2.784151 +120.0192 15.853527 +137.0458 100 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017596000020603242 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1605 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +93.0345 17.205094 +106.0425 3.046994 +107.0504 17.048539 +115.0554 13.011391 +139.0552 10.849049 +141.0708 3.970052 +165.0709 57.234071 +177.071 3.443102 +178.0785 3.041879 +179.0862 3.240793 +189.0711 5.102998 +191.0867 100 +193.0658 12.189185 +202.0789 2.477127 +203.0868 13.491101 +205.1019 18.542719 +206.0736 5.842811 +207.0812 18.687418 +215.087 4.615616 +217.0659 33.513122 +218.0739 26.331802 +219.0815 42.37368 +221.0968 2.869515 +229.1018 3.190205 +230.0734 10.545098 +231.0814 12.536099 +233.0966 5.833837 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034747999990258904 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.0312 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +64.0192 28.483675 +65.0145 10.524092 +65.9985 4.086666 +66.0097 0.37863 +79.0302 2.389083 +92.0254 100 +93.0094 0.349458 +107.0251 8.041158 +135.0313 16.591261 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1751 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +53.0387 0.370063 +56.0496 0.382602 +57.0574 0.439224 +58.0652 49.55854 +63.0229 0.332387 +65.0385 6.238576 +67.0542 6.364075 +68.0495 0.354989 +69.0334 0.519464 +69.0572 0.533888 +70.0651 29.166075 +71.0127 1.700155 +71.0729 1.665545 +72.0807 3.309944 +77.0386 6.107283 +78.0464 0.488986 +79.0542 7.545601 +81.0699 10.526872 +82.0652 4.530047 +84.0808 68.720466 +85.0886 4.588796 +89.0383 0.32428 +91.0542 100 +92.0619 0.490918 +93.0698 12.270964 +94.0413 1.884603 +95.0491 22.494612 +103.0542 3.820087 +104.0621 1.74521 +105.0447 6.928104 +105.0699 4.78434 +107.0492 4.336222 +109.0648 19.749879 +115.0542 75.443498 +116.062 2.735665 +117.0698 49.381807 +119.0491 18.799547 +120.0569 4.713412 +121.0647 7.908699 +123.044 59.385271 +127.0541 0.398552 +128.062 20.058803 +129.0698 25.268747 +131.0491 13.086246 +133.0649 1.179389 +135.0442 0.534571 +137.0597 30.830565 +141.0698 52.336116 +142.0778 4.484818 +143.0856 0.398812 +144.0573 3.167435 +145.0649 3.4147 +147.0444 2.092798 +149.0598 0.588566 +152.0619 1.562478 +153.0698 3.199021 +154.0779 0.644073 +155.0493 0.333784 +155.0603 2.161928 +155.0856 0.60433 +156.0807 0.33769 +157.065 0.518114 +158.0964 0.603326 +161.0595 1.481321 +165.0547 24.038601 +165.0698 12.423522 +166.0775 4.37455 +167.0857 2.162732 +169.0651 1.760291 +170.0962 0.634638 +172.1116 0.496286 +173.1203 0.399962 +176.0626 0.450995 +177.0699 1.596751 +178.0777 47.588201 +179.0855 47.772081 +180.0934 0.62898 +181.0647 1.420508 +181.1011 0.594459 +189.0553 4.407435 +189.0698 13.825181 +190.0777 16.498701 +191.0855 29.591626 +192.0933 2.373903 +193.1013 6.372643 +194.0726 2.045197 +201.0693 0.68078 +202.0775 19.645852 +203.0854 49.777879 +204.0934 41.296216 +205.0649 11.635415 +205.1013 9.168765 +206.0726 5.320998 +206.108 0.355941 +207.0805 23.573268 +208.0885 1.251817 +213.0696 0.635154 +214.0776 3.082047 +215.0856 30.120759 +216.0933 2.748137 +217.1012 6.494214 +218.0727 11.982919 +218.1089 1.558319 +219.0805 28.522073 +219.1166 6.486013 +220.0881 3.115353 +221.0961 5.61814 +226.0777 1.155665 +227.0855 7.740046 +228.0933 34.908814 +229.1012 42.400378 +230.1096 0.526599 +231.0805 55.695699 +232.0883 51.563269 +233.0961 12.930806 +234.1037 2.314953 +245.0963 4.021156 +246.1041 2.229819 +247.1118 9.084698 +252.0783 5.42202 +253.0864 0.50696 +263.0706 0.484597 +277.0855 0.455527 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272400002174436 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0823 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +109.0295 0.40921 +121.0293 0.114155 +122.0374 9.471739 +123.0453 0.422296 +124.0164 0.168126 +135.0451 0.735307 +137.0245 0.487513 +137.0608 0.177547 +139.0401 0.101987 +148.0403 0.216421 +149.0482 5.650097 +154.0273 0.350079 +162.0564 0.945907 +164.0717 100 +182.0823 11.081575 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0965 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +53.0385 0.258469 +55.0543 0.979266 +65.0386 0.159843 +67.0542 6.669752 +79.0542 18.448715 +81.0699 100 +83.0491 0.246713 +83.0856 0.172838 +91.0543 0.168322 +93.07 1.198805 +95.0855 64.342256 +99.0805 3.434949 +101.0597 0.162843 +103.0542 0.126313 +105.0699 9.506226 +109.1012 0.200654 +123.0805 20.008243 +141.091 3.271967 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017596000020603242 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1605 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +81.0347 0.289976 +93.0346 2.810951 +106.0425 0.167989 +107.0502 1.430065 +115.0554 0.390184 +132.058 0.473206 +141.0709 0.304083 +165.0709 0.928692 +179.0865 0.138751 +186.1288 0.504359 +191.0866 2.391969 +193.0657 0.829214 +193.102 0.270504 +194.0735 0.119285 +198.1288 1.559603 +202.0787 0.111697 +205.1021 0.527194 +206.0735 1.870606 +206.1102 0.107672 +207.0813 2.620397 +208.0526 0.16455 +208.0892 2.383576 +210.1053 0.316849 +212.1438 0.104223 +216.0943 1.438222 +217.0657 0.634775 +218.0738 0.427347 +219.0814 8.374761 +219.1179 0.698363 +220.0894 2.594657 +221.0607 0.418723 +221.097 0.471663 +229.1021 6.929876 +230.0737 0.150462 +230.1096 0.322436 +231.0811 0.401825 +231.1179 1.311972 +232.0892 1.80701 +233.0971 0.914875 +234.0686 0.282004 +234.1049 2.11165 +235.1128 0.160621 +245.0965 0.618426 +246.1051 0.121734 +247.1126 53.257219 +248.1205 3.728218 +249.1279 0.440581 +250.1604 0.738046 +259.1359 0.817635 +264.1756 6.538042 +274.1601 13.543451 +277.1471 0.125567 +280.1103 2.4907 +290.1547 0.979711 +292.1705 100 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017596000020603242 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1605 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +93.0346 19.709502 +95.0503 1.710299 +106.0425 1.332137 +107.0503 18.461386 +115.0554 7.087473 +119.0503 1.468678 +141.071 4.581385 +143.0501 1.326067 +153.0712 1.237216 +165.0708 37.361654 +177.0703 1.490433 +178.0788 2.843696 +179.0865 6.223088 +191.0867 100 +193.066 10.346598 +203.0871 8.654074 +205.0658 2.060156 +205.1021 15.107709 +206.0739 8.107761 +207.0814 27.456049 +215.0867 6.592743 +217.0657 24.330809 +218.0735 18.298499 +219.0814 75.687966 +220.0891 1.600366 +221.0968 8.005508 +229.102 15.654001 +230.0731 5.916068 +231.0817 17.049665 +232.0893 1.520696 +233.0969 16.434016 +245.097 4.77534 +247.1126 5.046353 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1751 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +58.0652 6.822512 +70.0651 0.219538 +72.0807 0.169001 +84.0807 5.383286 +85.0885 0.352526 +91.0542 1.652265 +115.0541 1.010882 +117.0698 3.328844 +123.044 0.230879 +129.0697 0.936123 +131.0491 0.161682 +137.0596 1.18808 +141.0698 2.852618 +142.0777 0.157199 +143.0856 0.228142 +165.0546 17.354066 +173.1199 0.191704 +177.0545 0.149652 +179.0854 0.180377 +186.1277 0.335009 +189.0548 0.279691 +205.1012 0.294546 +207.0804 0.146919 +208.097 0.205379 +215.0701 0.141312 +219.0807 0.319121 +219.1168 0.739477 +221.096 1.505762 +229.1013 0.67121 +232.0882 0.554395 +233.096 0.534389 +234.1038 1.347341 +247.1118 21.898636 +249.0912 0.171862 +249.1273 0.593402 +252.0778 0.236924 +253.0859 1.106353 +257.0962 0.160929 +265.0861 0.294697 +265.1218 0.246565 +275.1071 0.253606 +293.1171 7.521071 +294.1852 0.181002 +338.1749 100 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03455800003848708 +# MSLevel = MS2 +# IonizedPrecursorMass = 564.3085 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +55.0542 0.151454 +56.0495 0.152203 +67.0542 1.026096 +68.0493 0.195066 +70.0651 1.291172 +79.0542 0.350511 +81.0699 0.797014 +83.0855 0.539863 +84.0808 0.122498 +91.0542 1.657868 +93.0698 0.520185 +94.0651 0.51497 +107.0856 0.353373 +109.1012 2.004487 +117.0697 0.531452 +119.0256 0.152337 +121.1011 0.248951 +123.1168 0.169102 +129.0699 0.775144 +131.0855 0.346577 +135.1168 0.27981 +142.0779 0.112 +143.0855 0.121595 +152.1435 100 +157.1011 0.705441 +161.0361 0.120369 +161.0515 0.904542 +176.1435 0.275925 +179.062 1.649415 +194.154 0.953519 +195.0568 0.132585 +197.0725 5.286322 +198.1488 0.745186 +203.0621 0.208801 +221.0727 0.9123 +239.0833 0.451086 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0013520000265998533 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.9561 +# NumPeaks = 172 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +52.0182 1.422029 +54.0338 0.252689 +58.995 0.152119 +59.9902 0.623615 +61.9791 0.58051 +62.0149 0.177358 +62.9632 0.279241 +63.0228 0.139356 +63.9851 3.52043 +64.0181 1.215315 +65.0259 0.232853 +66.0338 0.898448 +67.0416 0.497009 +68.0131 0.519782 +68.0494 0.181089 +68.9793 1.379438 +69.0447 0.535213 +69.9745 0.581666 +70.0525 1.000601 +70.995 0.563154 +71.9901 1.309175 +72.9839 2.875512 +76.0181 0.713976 +78.0338 4.066351 +78.9403 4.071778 +79.0417 0.534348 +79.98 1.033983 +80.013 1.319972 +80.0493 0.108778 +80.9792 0.147652 +82.0287 0.550124 +82.0525 0.285845 +83.9901 0.181458 +84.9838 0.211061 +85.9793 0.271454 +86.0059 1.001723 +86.9631 1.465056 +86.9996 3.1799 +87.9948 2.364181 +88.0182 0.151171 +89.0259 2.50014 +90.0105 0.552894 +90.0338 0.278738 +92.013 0.314733 +93.0447 7.689112 +94.0286 1.008275 +94.0526 1.801793 +94.9948 0.213031 +95.9902 9.072821 +96.0444 1.302599 +96.9743 0.79283 +96.9839 3.907303 +96.998 0.91051 +97.9792 19.872633 +98.9995 0.133897 +99.9948 2.017823 +100.9789 0.275219 +101.0027 2.974834 +102.0105 2.349372 +102.9403 5.082482 +104.956 27.341176 +105.0447 6.652328 +106.0287 2.29033 +106.0525 5.558649 +106.9823 4.773856 +107.9902 6.254073 +108.9744 0.213421 +108.998 2.50318 +109.0158 0.517057 +109.0395 0.540599 +110.0475 1.241204 +111.0552 0.659469 +111.9948 6.376643 +112.9789 0.25668 +113.0026 0.638423 +113.9741 3.862249 +114.0105 22.389329 +114.9945 2.001537 +115.0054 0.165918 +115.0291 0.308478 +115.9898 5.612007 +116.037 0.702113 +116.956 1.92094 +117.0447 6.281928 +118.0528 0.177317 +119.9669 1.201474 +121.0396 8.436908 +122.0474 5.697075 +123.0011 11.769716 +123.9948 18.761497 +124.009 10.366131 +124.0393 6.68387 +124.993 1.341411 +125.0027 11.641442 +125.9978 0.157994 +126.0105 2.298042 +126.982 1.286439 +127.0057 0.247436 +127.9897 1.853023 +128.9976 3.590607 +129.0214 28.538567 +130.0054 20.566504 +130.9719 0.306409 +131.9669 56.010252 +132.9509 8.705527 +133.0395 0.602623 +133.0632 0.505183 +134.0474 0.857665 +139.0057 3.592071 +139.9897 96.504272 +140.9975 2.810544 +141.012 3.114535 +141.0213 7.02099 +141.9513 100 +142.0054 39.659502 +142.9591 0.277836 +143.9669 2.964779 +143.9845 1.004168 +144.9509 0.757895 +144.9926 1.018145 +145.0163 1.0735 +145.0506 0.143446 +150.9965 1.394944 +151.0057 7.468522 +152.0136 9.874751 +152.9976 0.699172 +153.0215 1.505609 +153.9689 1.389284 +153.993 0.31581 +155.0006 6.060244 +155.9846 67.034481 +157.0163 70.779378 +158.0003 47.804043 +158.9779 1.229176 +159.9618 13.521339 +160.0159 3.086734 +160.9454 0.97201 +167.0008 0.252012 +168.0086 0.616741 +168.9927 0.986976 +169.0065 0.285643 +169.0164 1.261655 +169.9462 42.379461 +170.9777 0.274727 +171.9616 0.188524 +171.9794 1.535616 +173.0112 31.000072 +173.9952 18.272897 +177.9724 2.712238 +179.0116 1.644698 +184.0033 3.351447 +184.9875 0.266375 +185.0016 3.470529 +186.9729 0.866211 +187.9567 39.844219 +188.9643 1.052806 +192.9831 1.270526 +203.9518 69.706315 +204.9834 70.51213 +205.9673 0.913218 +206.9753 0.199755 +214.9676 41.209546 +215.9755 4.861759 +220.9782 58.087007 +223.9779 0.638858 +230.9625 16.086348 +232.9783 4.647018 +242.9738 8.12346 +247.9653 4.659528 +278.9295 5.799697 +286.9555 0.736008 +295.9561 0.63265 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013252000030661293 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0458 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +54.0339 1.385863 +67.0291 0.203679 +68.013 0.188423 +81.0447 2.603224 +82.0288 0.446211 +94.04 10.018568 +109.0396 3.005373 +109.051 0.420136 +110.0349 24.205488 +119.0353 0.972053 +120.0192 4.797756 +137.0458 100 + +# SampleName = Risperidone +# InChI = InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = NZCJCBZLNHDNCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.107 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000000100100010010100000001000001000001000101001011010111111000000000000000000000000000 +65.0385 0.290047 +70.0651 0.731842 +84.0444 7.558631 +91.0542 100 +117.0698 0.206835 +133.0886 0.134625 +136.112 0.104063 +146.0964 0.119715 +148.112 0.739001 +176.107 4.880509 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0968 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +50.0151 0.173367 +56.0496 2.460702 +57.0574 17.553331 +58.0652 8.673724 +63.0229 0.107292 +65.0386 1.296422 +67.0417 0.703385 +67.0543 0.664237 +68.0495 1.212515 +70.0288 0.800774 +72.0443 0.19502 +77.0386 4.153463 +78.0464 2.178618 +79.0542 27.999035 +80.0495 6.539988 +81.0335 8.755021 +81.0699 0.606388 +82.0651 0.11632 +89.0387 1.566468 +91.0542 19.506558 +92.0259 0.127621 +92.0495 0.223603 +93.0572 0.551691 +93.0699 2.493852 +94.0288 1.066574 +94.0651 3.469197 +95.0491 11.427513 +95.0729 1.819385 +96.0443 0.242475 +96.0809 0.195038 +97.0649 0.633282 +103.0543 4.296113 +104.0495 1.532301 +105.0336 1.592688 +105.0448 4.647631 +105.0573 4.864526 +106.0414 2.169312 +106.0653 1.120661 +107.0492 100 +108.0444 2.103572 +108.0569 0.147667 +109.0284 10.486605 +109.0648 0.684593 +110.0363 3.833927 +110.06 0.517382 +111.0439 0.169941 +117.0335 0.547902 +118.0652 1.737685 +119.0492 5.010394 +119.0729 0.650046 +120.0808 33.121875 +121.0648 1.516815 +122.0601 2.808009 +123.0441 40.252141 +123.0678 3.643434 +124.0519 4.330381 +125.0598 1.112291 +130.0653 1.557554 +131.0492 1.511791 +131.0729 0.828438 +132.0445 1.828281 +132.0807 0.239598 +133.0522 13.397562 +134.0364 2.375951 +134.0601 7.775023 +135.044 8.94489 +136.0393 0.952572 +136.052 0.550005 +137.0597 3.415129 +138.0912 0.424792 +146.0601 3.920384 +147.0677 0.997012 +148.0758 21.39568 +149.0836 3.777522 +150.055 4.327783 +151.0628 41.377506 +165.0784 1.028876 +166.0864 6.969843 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +61.0084 1.712485 +62.0162 0.739166 +63.0241 55.972986 +63.9955 7.918774 +65.0033 100 +67.0189 1.05745 +68.9983 0.851537 +75.0241 0.197323 +77.0033 0.284403 +77.0397 3.218958 +79.0191 0.146752 +83.0139 2.893662 +89.0033 3.240622 +89.0397 4.741101 +91.0189 9.945774 +92.0268 0.929919 +92.9981 0.125931 +93.0345 1.436035 +95.0503 6.991524 +101.0397 0.71544 +102.0476 0.525824 +103.019 0.29297 +103.0554 0.136921 +104.0268 3.727727 +105.0347 0.816375 +106.0425 0.604923 +107.0139 3.902726 +107.0504 1.105272 +108.0218 0.542354 +115.0552 0.974979 +116.0268 2.794402 +117.0347 10.83781 +119.0503 0.673787 +120.0218 1.238984 +121.0296 0.294369 +122.0004 0.132539 +123.0453 3.816191 +125.0401 0.132977 +127.0555 0.12474 +128.0268 2.769624 +129.0346 2.592811 +130.0424 4.460958 +131.0504 0.518854 +132.0217 70.393731 +133.0296 14.313676 +134.0374 28.649705 +135.0452 3.855959 +139.0555 0.502732 +140.0266 0.927932 +141.0347 4.319347 +142.0426 0.185182 +143.0501 1.067297 +145.0294 0.477852 +153.0348 0.259839 +154.0425 2.222651 +155.0506 0.802154 +156.0217 1.699186 +157.0296 1.619385 +158.0373 1.61285 +159.0451 0.698033 +167.0503 4.157356 +169.0296 0.296706 +171.0446 0.130023 +180.0584 0.510384 +182.0373 1.075065 +183.0454 0.853727 +195.0453 2.447835 +210.0327 0.291102 +211.0403 0.96775 +223.0403 0.620416 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.045736000004126254 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.233 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +71.0139 100 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01344199984032457 +# MSLevel = MS2 +# IonizedPrecursorMass = 562.2939 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +62.9641 1.600037 +66.0349 0.194755 +73.0295 20.767914 +78.9591 1.641646 +82.0299 1.29975 +87.9957 0.15162 +96.0091 0.391564 +97.0295 7.179694 +110.0248 17.852712 +148.1133 0.227545 +166.1234 0.242766 +179.0632 1.589443 +192.1396 0.183356 +195.0581 2.439704 +196.1342 3.428033 +198.1054 0.639978 +213.0687 3.689879 +220.1342 100 +237.0688 0.460449 +240.1158 0.484654 +330.1997 0.142458 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03455800003848708 +# MSLevel = MS2 +# IonizedPrecursorMass = 564.3085 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +53.0387 0.473427 +55.0543 1.774336 +56.0495 2.926612 +64.9787 1.058941 +65.0386 1.515706 +67.0542 29.090239 +68.0494 1.688639 +69.0698 1.067822 +70.0651 20.485953 +74.0237 0.127315 +79.0542 5.63123 +80.0495 0.372254 +81.0699 19.754098 +83.0855 9.966887 +84.0808 0.647811 +88.9786 0.211766 +91.0542 21.270672 +93.0699 5.825456 +94.065 0.773811 +95.0491 0.901303 +95.0855 1.181104 +101.015 0.19341 +105.0443 0.164718 +105.0698 0.48829 +107.0855 2.424865 +109.1012 20.133596 +110.0964 0.439436 +115.0542 2.714259 +116.0621 0.650359 +117.0699 6.130072 +119.0257 0.140603 +121.1012 0.900004 +122.9841 0.931875 +123.1168 1.618334 +125.0151 0.108134 +128.0621 2.871058 +129.0699 3.616881 +129.0743 0.188876 +130.0778 0.230612 +131.0856 2.949326 +133.0202 5.714965 +135.1167 1.029677 +137.015 0.811901 +141.07 0.719531 +142.0776 0.951114 +143.0859 0.201241 +146.0281 0.354532 +151.0309 0.492983 +152.1434 100 +159.0207 0.194543 +161.0515 6.918156 +179.0619 2.65854 +185.0515 0.163373 +194.1542 0.39751 +197.0726 1.887137 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03455800003848708 +# MSLevel = MS2 +# IonizedPrecursorMass = 564.3085 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +67.0542 0.161829 +91.0542 0.146795 +94.065 0.169545 +109.1011 0.253251 +129.0698 0.167305 +152.1435 100 +157.101 0.527879 +176.1434 1.055157 +179.0619 0.338086 +194.154 0.94122 +197.0725 3.636342 +198.1488 1.49482 +221.0726 2.545469 +222.149 0.207356 +239.083 0.931032 +348.2087 1.225587 +372.2083 0.599151 +390.2191 4.492058 + +# SampleName = Deprenyl +# InChI = InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 +# InChIKey = MEZLKOACVSPNER-GFCCVEGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000033978853 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1434 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000001100110000010000001000000001000001000111001011010111101000000000000000000000000000 +50.0151 0.675928 +51.023 0.778227 +53.0022 1.604716 +53.0386 0.285322 +53.9975 0.26599 +56.0495 0.18956 +58.0652 0.637078 +62.0151 0.484083 +63.023 4.244878 +65.0386 80.045154 +77.0386 0.57802 +78.0465 0.517415 +79.0542 0.157692 +89.0385 0.232902 +91.0543 100 +95.0492 0.681633 +103.0542 0.346049 +105.0447 0.353 +115.0542 0.246966 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034747999990258904 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.0312 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +64.0192 50.136361 +65.0145 21.661169 +65.9985 10.492641 +66.0096 0.672188 +79.0302 2.130497 +92.0254 100 +93.0093 0.446503 +107.0251 5.902249 +135.0313 7.546314 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272400002174436 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0823 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +80.0267 0.148897 +81.0346 0.177985 +92.0506 0.56248 +93.0346 1.256366 +95.0503 0.41267 +102.0349 0.446859 +105.0345 0.110805 +108.0218 1.234913 +109.0296 3.874966 +120.0457 0.252479 +121.0296 2.413275 +122.0374 100 +123.0452 3.831027 +124.0166 1.765063 +130.0298 0.544888 +131.0378 0.688346 +133.0297 0.156073 +134.0374 1.10952 +135.0452 3.161609 +136.0166 0.723422 +137.0244 5.1153 +139.0399 0.144092 +147.0326 2.260856 +148.0405 25.239065 +149.0481 31.120903 +153.0196 0.134703 +154.0272 5.092035 +160.0404 0.659343 +161.0482 2.290916 +162.0561 1.784989 +163.064 0.894094 +164.0718 9.005726 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006263999978273205 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.2475 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +53.0023 0.38152 +53.0387 0.316741 +55.0178 0.308314 +55.0542 2.243692 +57.0699 10.458432 +59.0492 2.177877 +65.0385 1.23947 +67.0542 35.128215 +69.0699 100 +71.0492 5.260311 +71.0855 11.049261 +73.0648 1.109347 +74.0964 0.360947 +79.0542 13.481453 +81.0699 66.948962 +83.0491 6.855268 +83.0855 65.863202 +85.0284 1.481499 +85.0648 7.299213 +85.1011 4.037412 +87.0442 0.46692 +87.0805 0.353462 +91.0542 16.428444 +93.0699 25.744904 +95.0855 65.533138 +97.0648 11.694465 +97.1012 48.075238 +99.044 1.757517 +99.0805 3.342729 +101.0598 3.11134 +105.0699 20.24699 +107.0855 25.597267 +109.0648 7.257973 +109.1012 39.545782 +111.044 1.772912 +111.0804 7.033175 +111.1168 9.690777 +113.0598 2.129198 +113.0961 1.148186 +115.0755 1.676637 +117.07 1.197336 +119.0855 29.896433 +121.1012 21.27428 +123.0804 10.123236 +123.1168 16.841977 +125.0597 0.630234 +125.0961 3.601281 +125.1325 0.648264 +127.0391 0.368951 +127.0754 1.600276 +129.0907 0.519271 +131.0856 2.079437 +133.1011 27.890721 +135.0805 1.103556 +135.1168 12.307563 +137.0599 1.678991 +137.0961 9.026318 +137.1325 5.742531 +139.0753 0.473275 +139.1119 1.422274 +141.0909 0.676794 +141.1274 0.49818 +143.0859 0.391595 +145.1011 1.37449 +147.1168 22.038874 +149.0234 17.676671 +149.0963 1.160803 +149.1326 9.242171 +151.1118 5.563399 +151.1483 2.894028 +153.0545 0.579578 +153.1274 1.40495 +157.1014 1.411541 +159.1171 1.159532 +161.0962 1.643259 +161.1325 13.31861 +163.0753 0.367962 +163.1118 1.300719 +163.1482 4.3115 +165.0914 1.268 +165.1273 3.022692 +165.1641 2.034477 +167.1433 1.124694 +171.117 0.542763 +175.1122 1.719572 +175.1481 6.402236 +177.1278 0.412639 +177.1634 0.445499 +179.1069 0.711584 +179.1431 1.531637 +179.1796 1.381834 +181.1588 0.567432 +185.1321 0.386934 +187.1484 0.454397 +189.0913 0.49093 +189.1279 0.294944 +189.1639 3.759981 +193.1226 1.529 +193.1587 0.704758 +203.1798 1.324587 +219.2113 1.678144 +221.2266 1.704225 +245.2266 5.254285 +263.2375 1.625981 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006263999978273205 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.2475 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +53.0023 0.54056 +53.0387 1.441915 +55.0543 5.370565 +57.0336 0.675265 +57.0699 11.575686 +59.0492 2.833969 +65.0386 3.530603 +67.0542 60.094436 +69.0699 100 +71.0491 5.383544 +71.0855 6.846723 +73.0648 1.748153 +74.0964 0.609944 +77.0385 0.569369 +79.0542 25.610616 +81.0699 83.30696 +83.0492 7.546892 +83.0855 44.558654 +85.0285 0.416513 +85.0648 6.51537 +85.1011 1.136099 +87.0439 0.386438 +87.0805 0.429177 +91.0542 29.131616 +93.0699 36.83854 +95.0492 5.857253 +95.0855 70.721807 +96.0889 0.420946 +97.0648 10.726092 +97.1012 22.560054 +99.0441 1.205483 +99.0805 2.409119 +101.0598 1.420757 +103.0544 0.579552 +105.0699 32.669923 +107.0856 26.31374 +109.0648 6.933466 +109.1012 28.618124 +111.044 1.711377 +111.0804 3.888074 +111.1168 2.377989 +113.0963 0.313414 +115.0543 0.316844 +117.0698 2.27051 +118.0778 0.351456 +119.0855 27.643692 +121.0284 3.606582 +121.0649 1.673388 +121.1012 14.429811 +123.0804 8.420652 +123.1168 8.227961 +125.0598 0.484314 +125.096 1.670961 +128.0622 0.585673 +129.07 0.548633 +131.0005 0.372509 +131.0858 2.251304 +133.1012 17.00276 +135.0804 1.520322 +135.1168 6.73344 +137.0598 1.40936 +137.0961 2.964083 +137.1325 2.051226 +139.0755 0.400948 +139.112 0.395989 +142.078 0.478932 +143.0859 1.344461 +145.1013 1.876052 +147.0806 1.472254 +147.1169 9.049327 +149.0234 16.512009 +149.1325 2.906044 +157.1014 0.541246 +159.117 0.517291 +161.0961 0.75003 +161.1326 4.721734 +163.112 0.312886 +163.1481 0.753513 +165.1278 0.520985 +175.1116 0.465742 +175.1484 1.901325 +193.1226 0.729241 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011904000018603256 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.9934 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +67.0542 0.172263 +72.9839 0.156141 +77.0152 0.4522 +80.9735 0.180803 +81.0698 0.151243 +93.07 0.129889 +95.0491 0.212283 +97.0649 0.121926 +98.9842 100 +126.9944 0.775045 +127.0182 1.364672 +131.9973 0.104588 +145.0051 0.787563 +152.0621 0.324483 +153.07 0.142633 +154.9894 10.60498 +155.0004 0.531744 +156.0084 0.132104 +233.036 0.151878 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006263999978273205 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.2475 +# NumPeaks = 138 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +55.0542 2.225731 +57.0699 18.2788 +59.0492 2.737799 +67.0542 19.570283 +69.0699 95.412581 +71.0491 4.844475 +71.0855 20.562185 +73.0647 1.586907 +74.0965 0.940927 +79.0542 5.689244 +81.0699 55.51877 +83.0492 5.949776 +83.0855 99.214588 +85.0284 0.792636 +85.0648 6.203084 +85.1012 9.82954 +87.0441 0.794407 +87.0805 0.389946 +89.0597 0.905285 +91.0542 8.251902 +93.0698 20.252245 +95.0855 61.240862 +97.0648 16.461415 +97.1012 100 +99.044 2.828369 +99.0805 7.409995 +101.0598 5.581365 +101.0962 0.414343 +105.0699 15.43319 +107.0855 23.452228 +109.0648 6.545803 +109.1012 48.09944 +111.0805 10.166262 +111.1168 48.329236 +113.0597 2.599185 +113.0961 3.561647 +115.0754 6.43697 +115.1117 0.675284 +117.0697 0.936225 +119.0855 25.953142 +121.1012 31.015829 +123.0804 15.586387 +123.1168 33.912823 +125.0597 1.679384 +125.0961 9.140763 +125.1325 12.199678 +127.0751 4.087685 +127.1118 2.624877 +129.0912 4.575016 +131.0856 0.927093 +133.1012 41.70404 +135.1168 29.055468 +137.0598 2.436787 +137.0961 16.218738 +137.1324 13.319904 +139.0754 0.952376 +139.1117 10.289543 +139.1481 2.920846 +141.0547 0.66731 +141.0911 3.768409 +141.1272 1.954636 +143.1068 1.859365 +145.1012 0.962394 +147.0803 2.051407 +147.1169 38.026269 +149.0234 30.761771 +149.1326 25.073209 +151.1118 21.934764 +151.1481 8.128076 +153.0548 0.812126 +153.0909 0.87012 +153.1274 8.540851 +155.1067 4.611339 +155.143 0.711948 +157.101 0.750588 +157.1225 0.932545 +159.1166 2.415797 +161.0959 2.145929 +161.1325 32.579224 +163.1481 20.410145 +165.0908 2.385335 +165.1275 18.924439 +165.1638 7.886966 +167.0705 0.588667 +167.143 6.622061 +169.0862 0.967845 +169.1225 2.276093 +171.1164 0.520996 +171.1376 0.612792 +173.1319 0.539736 +175.1118 3.137558 +175.1481 26.896114 +177.0909 0.62206 +177.1276 1.859092 +177.1637 4.993107 +179.1063 3.246869 +179.143 14.337566 +179.1794 9.325786 +181.1588 5.874813 +183.1383 0.798973 +183.1746 0.523721 +187.112 0.671945 +187.1489 0.521268 +189.0906 1.52496 +189.1277 1.614575 +189.1638 21.22268 +191.1067 0.650818 +191.1797 1.99866 +193.1224 5.278922 +193.1587 11.061257 +195.1011 0.509478 +195.175 0.507025 +203.1063 0.927161 +203.1428 0.78548 +203.1796 6.515477 +205.1232 0.855196 +205.1953 3.676886 +207.1018 1.953478 +207.1743 6.316483 +217.1225 0.791818 +217.158 0.609112 +217.1952 2.281886 +219.2109 7.214817 +221.1167 2.110696 +221.1536 1.673319 +221.1903 2.276911 +221.2265 14.347243 +223.1321 0.640528 +231.1381 0.679236 +235.1323 1.999001 +235.1692 0.59555 +245.2265 70.792765 +246.1 0.711607 +249.1854 0.48917 +253.253 2.956011 +263.1643 1.951501 +263.2371 32.299338 +281.2469 1.793056 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03272400002174436 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0823 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +65.0397 0.340456 +67.0191 0.425826 +81.0346 0.571589 +92.0506 3.922692 +93.0346 4.05796 +95.0503 0.379153 +102.035 2.629419 +107.0503 0.425761 +108.0218 4.324064 +109.0295 5.778383 +120.0455 2.085734 +121.0296 8.625057 +122.0374 100 +123.0452 5.050332 +124.0168 2.363271 +130.0298 4.274035 +131.0377 2.783858 +133.0296 1.191002 +134.0377 2.888617 +135.0452 7.568515 +136.0164 0.658801 +137.0244 9.502285 +144.0456 0.56287 +147.0327 7.543312 +148.0404 60.525472 +149.0481 29.826859 +154.0271 4.416691 +160.0404 1.260318 +161.0484 3.937102 +162.0561 2.240667 +163.0641 0.442144 +164.0718 2.574609 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +77.0384 0.263196 +104.0493 4.024519 +105.0334 1.852856 +132.0443 1.24 +175.0501 2.744408 +182.0963 100 +183.0798 0.159626 +208.0758 0.237112 +210.0912 1.161906 +225.1021 11.632915 +236.0705 0.529108 +253.097 4.55481 + +# SampleName = Carisoprodol +# InChI = InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) +# InChIKey = OFZCIYFFPZCNJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1809 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001000000000011000000000000000101110101111110001001001010000001111100011010101011111110010000000000000000000000000000 +51.023 0.151085 +53.0024 1.25217 +53.0388 3.799001 +53.9976 0.169576 +55.0544 48.193164 +57.07 0.124819 +59.0493 6.203388 +62.0237 100 +67.0543 0.318174 +69.0699 10.668633 +71.0855 0.276886 +73.0649 0.286479 +97.1013 0.73697 +104.0708 0.301868 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +73.0295 0.149531 +101.0243 1.374529 +241.1231 0.144406 +311.1651 1.970768 +331.171 0.215331 +335.1652 0.461284 +339.1601 0.512901 +341.1756 0.459588 +343.1919 0.172083 +351.1963 0.123301 +353.1758 29.445896 +359.1663 0.197517 +361.1821 17.214943 +365.175 0.207652 +371.1859 0.544442 +373.1818 6.228615 +377.1761 0.192874 +385.1816 0.145486 +395.1857 0.305266 +397.1829 0.15928 +413.1967 1.783273 +415.1925 0.426013 +433.2031 21.533142 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1911 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +53.0386 0.566949 +55.0543 2.358914 +72.0443 4.36258 +83.0855 100 +105.0699 1.220591 +111.0804 0.15469 +115.0541 0.573815 +117.057 0.481599 +117.0698 2.74516 +118.0651 0.144146 +119.0855 0.125101 +128.062 1.043826 +129.0698 11.163188 +130.0651 2.125816 +131.073 1.872925 +131.0855 0.127696 +132.0807 47.879953 +143.0731 0.149431 +144.0808 3.448789 +145.0886 1.244547 +146.0964 19.451938 +155.0602 0.115871 +156.0805 0.289147 +158.0964 5.184507 +171.0913 0.172493 +173.1073 0.686464 +174.0913 62.770972 +175.1229 2.816746 +176.1066 0.154505 +185.1072 1.269603 +186.0913 0.518475 +203.1177 20.112448 +256.1696 1.667994 +285.196 0.133177 + +# SampleName = Carisoprodol +# InChI = InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) +# InChIKey = OFZCIYFFPZCNJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1809 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001000000000011000000000000000101110101111110001001001010000001111100011010101011111110010000000000000000000000000000 +51.0232 0.139519 +53.0024 0.168028 +53.0387 1.915015 +55.0544 15.160405 +57.07 0.126737 +59.0493 5.545342 +62.0238 100 +69.07 17.123358 +71.0856 1.668706 +73.0649 0.900918 +86.0601 0.832791 +97.1013 21.4424 +104.0708 5.089418 +115.1119 1.304516 +158.1176 0.690692 + +# SampleName = Hydrocodone +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 +# InChIKey = LLPOLZWFYMWNKH-CMKMFDCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019532000010258344 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110000001001010110001001001110110101110001111001000011000011111111011111111111111000000000000000000000000000 +199.0747 0.24374 +285.1349 0.136797 +300.1592 100 + +# SampleName = Maprotiline +# InChI = InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 +# InChIKey = QSLMDECMDJKHMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010001001000000110011001001100110100010010011000000001000001101101101011010111101000000000000000000000000000 +91.0542 2.794468 +105.0697 0.381031 +117.0698 11.236445 +119.0855 0.882875 +129.0698 0.771695 +131.0855 2.640773 +141.0697 0.740017 +143.0856 1.82859 +155.0854 0.459272 +169.1012 8.501518 +178.0775 0.47327 +179.0853 0.205572 +191.085 1.430633 +193.1011 0.384204 +205.1012 0.554964 +219.1169 7.381125 +247.1483 4.047806 +250.1591 59.454064 +278.1903 100 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0968 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +56.0496 2.484628 +57.0574 19.107379 +58.0652 12.881647 +65.0386 0.185641 +67.0417 0.198295 +67.0542 0.111485 +68.0496 0.233627 +70.0287 0.562327 +72.0445 0.560307 +77.0385 1.529378 +78.0465 0.478316 +79.0543 11.709801 +80.0495 2.233849 +81.0335 3.992328 +81.0699 0.64095 +84.0445 0.413769 +89.0386 0.103735 +91.0542 10.176852 +93.07 1.085678 +94.0287 0.217306 +94.0651 0.895522 +95.0491 2.434085 +95.0731 0.628298 +96.0808 0.247305 +97.0649 0.785377 +103.0542 2.195446 +104.0495 0.221821 +105.0334 0.131286 +105.0448 1.213005 +105.0574 1.816889 +106.0414 0.772984 +106.0652 0.52949 +107.0492 100 +108.0444 0.640823 +108.0808 0.148704 +109.0284 11.86904 +109.0649 0.728361 +110.0363 1.387006 +110.0603 0.214823 +111.0441 0.169361 +117.0336 0.366801 +118.0652 0.678777 +119.0492 6.067227 +120.0808 42.966453 +121.0648 1.316307 +122.0601 1.016117 +123.0441 16.944844 +123.0678 1.838288 +124.0519 1.948806 +125.0597 2.259794 +130.0651 1.176944 +131.049 0.897883 +131.073 0.510358 +132.0443 0.473593 +133.0523 11.906669 +134.0362 1.108574 +134.0601 3.779928 +135.0441 26.976607 +136.0391 0.144338 +136.0522 0.168819 +137.0597 9.605282 +138.0912 0.758792 +146.0602 2.732687 +147.0679 0.476589 +148.0758 34.099954 +149.0836 3.047483 +150.0551 1.740091 +151.0629 53.33647 +158.0713 0.124351 +165.0786 0.851208 +166.0864 52.422111 + +# SampleName = Tilidine +# InChI = InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17?/m1/s1 +# InChIKey = WDEFBBTXULIOBB-LDCVWXEPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1802 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010100000000110000001000101000000001100101000100011001010000100001001001101111001111111111111000000000000000000000000000 +73.0284 0.1627 +77.0384 0.526841 +79.0542 1.430102 +91.0542 1.428295 +98.0964 0.305324 +101.0597 0.112054 +105.0335 0.225783 +107.0855 0.144357 +111.0804 0.50604 +115.0539 0.103814 +119.0855 1.028643 +123.0439 0.419488 +128.0619 0.122308 +129.0698 1.203966 +135.0803 0.100619 +143.0854 0.321854 +151.0755 0.340374 +153.0701 0.179021 +155.0856 100 +156.0932 0.29797 +157.101 1.861275 +165.0696 0.169622 +173.0598 1.037863 +173.096 0.61712 +177.0912 0.215532 +183.0804 3.511485 +185.1325 0.155049 +201.0909 2.457661 +201.1272 0.77047 +229.1224 3.954656 +274.1801 4.007378 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 144 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +50.0151 1.812957 +51.0229 1.357791 +52.0182 0.506366 +53.0022 1.024704 +53.0386 5.044491 +54.0338 25.943014 +55.0179 1.078998 +55.0291 0.2884 +55.0416 1.956055 +56.0495 4.044496 +57.0573 0.127439 +61.0071 0.104602 +62.015 0.809098 +63.0229 3.758783 +64.0308 0.745141 +65.0386 20.843173 +66.0464 1.575507 +67.0291 0.481829 +67.0416 0.487952 +67.0542 0.54357 +68.0369 1.429876 +68.0495 0.400754 +69.0447 9.321297 +70.0651 1.407969 +71.0603 1.025269 +72.9839 5.674011 +74.0151 5.320189 +75.0229 3.406517 +76.0306 0.775619 +77.0021 2.325611 +77.0385 4.18868 +78.0338 0.673184 +78.0464 1.914795 +79.0542 2.944005 +80.0494 2.865307 +81.0447 100 +82.0525 10.654634 +82.945 0.352866 +83.0603 0.720387 +83.9761 0.123298 +84.9839 0.6874 +86.9632 1.498115 +87.023 0.449189 +88.0307 1.52159 +89.0386 17.376004 +90.0464 1.696754 +91.0416 0.610928 +91.0542 7.322715 +92.0257 0.122396 +92.0495 0.97742 +93.0335 0.37815 +93.0573 0.885649 +94.0413 5.364046 +94.0651 0.379823 +95.0491 13.284816 +96.0443 1.022572 +96.984 2.626112 +98.0151 2.566055 +98.9996 3.986453 +99.0229 9.136343 +100.0307 0.716586 +101.0386 0.374914 +102.0464 2.268047 +103.0542 5.801271 +104.0495 1.485746 +104.0619 0.396905 +105.0447 7.68641 +105.0572 0.581629 +106.0651 1.637221 +107.0491 1.416159 +107.9761 0.520637 +108.0443 0.403669 +108.984 8.762609 +109.0395 0.80927 +109.9918 0.317631 +110.9997 0.116182 +111.044 2.244388 +113.0386 0.454702 +114.0465 0.702426 +115.0542 13.394892 +116.0494 0.35381 +116.062 0.679911 +117.0573 2.663074 +117.0698 0.498939 +118.0413 0.493358 +118.0651 2.701681 +119.0493 0.161856 +119.0729 0.151476 +120.0444 4.92132 +120.0808 0.425574 +121.0397 3.337125 +121.0521 1.059106 +121.0647 0.306368 +122.0601 0.840152 +122.9996 16.785861 +124.0075 2.122029 +125.0152 0.562468 +126.0465 0.416072 +127.0502 2.518566 +127.0542 0.215532 +128.0024 0.120837 +128.0494 0.459855 +128.0621 1.541569 +129.0447 1.051022 +129.0698 0.106836 +130.0652 3.738562 +131.0491 2.424215 +131.0604 0.312843 +131.0729 0.345569 +132.0443 0.111079 +132.0569 0.548539 +132.0807 0.160679 +132.9606 1.535483 +133.0521 0.378662 +133.0761 0.110956 +133.9919 0.618157 +134.06 0.534344 +134.9996 0.85148 +136.0075 4.137695 +139.0056 0.680603 +140.0494 0.449134 +141.0574 0.501378 +142.0651 0.492177 +143.0729 0.483547 +144.0809 0.480421 +144.9606 0.738562 +145.0397 0.110968 +145.0647 0.27642 +146.0599 0.440988 +149.0154 1.322814 +153.01 0.274306 +154.065 0.392787 +155.0604 0.579577 +156.0683 0.122028 +156.0808 0.12245 +158.0599 0.8424 +158.9763 2.439117 +160.0754 0.11667 +162.0106 0.132364 +162.9709 0.299141 +163.0057 1.534412 +169.9684 1.312991 +172.9555 0.109559 +172.9668 1.746171 + +# SampleName = Deprenyl +# InChI = InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 +# InChIKey = MEZLKOACVSPNER-GFCCVEGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000033978853 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000001100110000010000001000000001000001000111001011010111101000000000000000000000000000 +65.0386 2.92743 +70.0651 0.820599 +79.0542 0.146667 +91.0542 100 + +# SampleName = 4-Amino-6-chloro-1,3-benzenedisulfonamide +# InChI = InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) +# InChIKey = IHJCXVZDYSXXFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.9718 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111100100101000100000011001001100000100100001100110000100001000010100000110111100010101010101100001011011111000000000000000000000000000 +62.0151 0.261203 +62.9996 0.268631 +63.0229 0.234204 +63.9852 6.532498 +64.0182 0.393491 +65.0259 0.334342 +66.0338 2.062171 +67.0416 0.877574 +68.013 0.41762 +68.0495 0.492764 +69.0447 1.395674 +70.0525 1.896868 +71.0364 0.297317 +72.9839 2.039227 +76.0182 0.885776 +77.0024 0.215064 +78.0338 8.770795 +78.9404 0.39798 +79.0416 0.380094 +80.0131 1.010773 +82.0526 0.425686 +84.9839 0.191095 +85.9793 0.329352 +86.9633 0.420947 +86.9996 7.21417 +87.9948 2.045265 +88.0181 0.229829 +89.026 8.470311 +90.0102 0.304631 +91.0291 0.19228 +92.0131 0.302649 +93.0447 14.607496 +94.0288 3.966672 +94.0525 3.011403 +95.9902 0.428078 +96.0445 2.912403 +96.984 5.159313 +97.0397 2.52855 +97.9793 5.154323 +98.9997 0.48087 +99.9949 2.809781 +101.0027 6.857294 +102.0105 6.020778 +102.9404 1.252814 +104.9561 12.615911 +105.0448 9.361146 +106.0288 2.847741 +106.0526 10.956573 +106.9824 2.14415 +107.0367 0.973429 +107.9903 1.98042 +108.9982 0.427121 +109.0397 2.178487 +110.0475 1.492372 +111.0554 0.905827 +111.9949 4.936934 +112.979 0.948708 +112.99 0.241062 +113.0029 0.272436 +114.0105 47.131138 +114.9945 3.994082 +115.9897 2.962188 +116.9558 0.314702 +117.0215 0.370296 +121.0396 14.810757 +122.0475 6.360907 +123.9948 8.374934 +124.009 1.623589 +124.0393 16.969809 +125.0026 3.908982 +125.0347 1.678318 +125.9979 0.443754 +127.0057 1.207974 +127.9898 1.562162 +128.9976 8.863232 +129.0214 60.554219 +130.0055 45.958845 +131.967 15.432391 +131.9847 3.593186 +132.9512 0.343296 +138.0425 0.310099 +139.0059 2.06748 +139.9898 44.024564 +140.9976 4.764728 +141.0214 4.486892 +141.9514 15.166312 +142.0055 64.234214 +143.9671 0.938158 +143.9846 0.978031 +145.0164 2.447437 +152.001 1.670275 +153.9926 0.402833 +155.0006 5.608991 +155.9847 41.283159 +157.0164 100 +158.0003 59.120767 +158.9779 1.216906 +159.0322 2.075067 +159.9616 1.711265 +160.016 20.420454 +169.9461 7.46054 +173.0113 66.583449 +173.9952 90.501622 +185.0015 5.021397 +187.9568 33.328647 +188.9644 2.518229 +192.9837 1.46273 +203.9518 13.139047 +204.9834 40.371773 +205.9675 0.361433 +220.9782 52.483004 + +# SampleName = 2-Chlorobenzenesulfonamide +# InChI = InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10) +# InChIKey = JCCBZCMSYUSCFM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04688800001417803 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.9881 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001001100000100000001100110000100001000010100000100010100000001000101100001001011111000000000000000000000000000 +50.0151 0.342641 +53.0022 0.324216 +59.0491 0.102083 +65.0385 1.506405 +74.015 0.901346 +75.0229 11.781242 +79.0178 0.670381 +80.0256 0.262968 +84.9839 0.497067 +86.9996 5.222966 +93.0334 4.919056 +94.0413 5.714141 +98.0363 0.264006 +98.9995 0.531368 +101.0152 0.363281 +110.9995 9.192992 +111.044 17.768074 +114.9945 0.488508 +121.0396 3.919108 +126.9946 0.503004 +129.0101 67.475432 +130.9718 0.268226 +131.0143 0.103323 +139.0058 100 +174.9614 1.819486 + +# SampleName = Mianserin +# InChI = InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 +# InChIKey = UEQUQVLFIPOEMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999992359662 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.1699 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +58.0651 8.225944 +70.065 2.039473 +85.0759 0.36307 +91.0538 0.159777 +106.065 0.114464 +118.065 1.030662 +120.0806 0.233292 +132.0809 0.136004 +146.0963 0.696145 +148.112 0.544306 +158.0963 0.255806 +161.1072 0.598475 +172.1121 0.24263 +174.115 0.324837 +179.0854 0.122459 +208.1121 12.805658 +222.1276 1.455516 +234.1277 1.221884 +250.1462 0.997397 +263.1543 5.12862 +265.1697 100 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0968 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +56.0496 0.65195 +57.0574 6.02056 +58.0652 5.496295 +72.0444 0.272297 +79.0542 1.259649 +81.0335 0.272011 +91.0542 1.558715 +93.0698 0.20061 +95.0491 0.332335 +97.065 0.150718 +103.0543 0.212774 +107.0492 26.481378 +109.0284 3.161521 +109.0649 0.205174 +118.0648 0.150889 +119.0492 1.239845 +120.0808 13.763386 +121.0648 0.288514 +123.044 1.809324 +123.0678 0.105164 +124.0519 0.163438 +125.0597 1.138926 +130.0651 0.185038 +131.0492 0.100831 +133.0523 2.788386 +134.0599 0.347457 +135.0441 21.085229 +137.0597 4.915229 +138.0912 0.365797 +146.0602 0.384268 +148.0757 12.643888 +149.0836 0.511502 +150.0551 0.102103 +151.0628 15.09665 +165.0785 0.253468 +166.0864 100 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03609600003073865 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.9788 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +80.0462 0.165629 +105.0221 0.148132 +126.9957 0.144683 +135.02 0.442485 +140.9987 0.116522 +151.9908 0.640527 +170.9968 100 +171.9809 0.773999 +179.0098 1.444295 +215.0144 1.456552 +216.0098 0.353466 +223.0276 0.868549 +228.0101 0.16239 +231.0095 0.655363 +243.0093 1.247378 +245.0127 0.623553 +257.9963 0.164491 +259.0043 0.537192 +289.0023 92.983824 +324.9791 23.330815 + +# SampleName = Dihydrocodeine +# InChI = InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = RBOXVHNMENFORY-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1751 +# NumPeaks = 145 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110001101001010110011001001110110101110001111001000011100011111111011011111111111000000000000000000000000000 +57.0336 1.751239 +58.0653 1.018278 +65.0385 0.264443 +67.0542 2.262916 +69.0336 0.252117 +70.0652 0.306132 +71.0491 0.298928 +77.0384 0.224793 +78.0465 0.238392 +79.0543 2.425305 +81.07 1.038195 +82.0651 0.31579 +83.0493 1.479822 +91.0543 6.487911 +93.0698 0.369622 +94.0412 1.005462 +94.065 0.242139 +95.0492 1.634266 +95.0857 0.243751 +96.0808 0.248099 +102.0464 0.420484 +103.0543 6.711967 +105.0448 0.82649 +105.0699 2.354256 +107.0492 1.728832 +109.0647 0.842474 +115.0542 35.325737 +116.062 1.933579 +117.0699 3.055322 +118.0414 1.808391 +119.0491 0.433908 +121.0648 3.550642 +122.0363 1.90455 +127.0541 0.989382 +128.0621 62.758919 +129.0699 19.805693 +130.0413 0.327752 +130.0778 3.333571 +131.0492 5.946035 +131.0857 1.394375 +132.0571 0.903383 +133.0647 0.519482 +137.0597 7.430394 +139.0541 1.187917 +140.0622 1.637787 +141.0699 66.007577 +142.0778 4.936271 +143.0493 7.124796 +143.0857 6.699522 +144.0571 9.810811 +145.0649 8.125005 +146.0362 2.936321 +146.0728 1.732161 +147.044 0.297209 +147.0805 1.473693 +151.0753 0.504628 +152.0621 18.289751 +153.07 20.423773 +154.0778 4.104532 +155.0494 5.600037 +155.0602 4.41757 +155.0856 10.920313 +156.057 26.616073 +157.0649 8.898867 +157.1011 1.269582 +158.0727 52.60426 +159.044 1.028577 +159.0805 10.10826 +160.0519 1.259794 +160.0759 0.303593 +161.0598 20.742973 +161.0963 2.169233 +162.0676 0.523153 +163.0754 0.865119 +164.0613 0.258676 +165.07 49.297873 +166.0777 6.582622 +167.0856 15.942536 +168.0571 9.1001 +168.0934 0.915693 +169.0649 11.322446 +169.0759 3.656379 +169.101 0.789127 +170.0363 1.452456 +170.0729 3.052415 +171.0442 5.851607 +171.0805 100 +172.0519 4.468802 +172.0884 1.412618 +173.0962 16.564205 +174.0674 2.047746 +175.0754 3.123194 +176.0622 3.328183 +177.07 7.659332 +178.0777 5.106501 +179.0605 0.361931 +179.0855 1.025134 +181.0647 8.085734 +182.073 5.369819 +183.0442 7.228745 +183.0806 13.600806 +184.052 9.58182 +184.0883 5.858835 +185.0599 6.829524 +185.0961 2.718206 +186.0677 6.198284 +187.0754 4.639354 +188.0832 0.40149 +189.0696 0.431164 +189.091 2.732213 +190.0779 0.404106 +191.0854 0.364382 +193.0649 2.560972 +193.076 1.016244 +193.1009 0.877407 +194.0727 6.71924 +195.0805 8.743368 +196.0523 0.315521 +196.0884 4.778097 +197.0599 5.665475 +197.0962 1.535558 +198.0676 8.090889 +199.0754 65.19803 +200.0834 1.1527 +201.091 11.058338 +202.0777 1.29363 +202.0864 0.35642 +205.0651 0.241717 +207.0804 0.975293 +209.0598 0.886959 +209.096 0.438943 +210.0676 1.224659 +211.0754 2.635015 +212.0835 2.888743 +213.0911 1.349665 +214.0625 1.456892 +215.1067 0.379215 +221.0959 0.398252 +223.0756 0.469535 +225.0913 2.828449 +227.1067 2.549925 +228.1024 0.386159 +243.102 0.27649 +268.133 0.354572 +302.1746 0.24565 + +# SampleName = Dihydrocodeine +# InChI = InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = RBOXVHNMENFORY-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1751 +# NumPeaks = 148 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110001101001010110011001001110110101110001111001000011100011111111011011111111111000000000000000000000000000 +55.0179 0.150599 +57.0336 0.838635 +58.0652 0.622825 +65.0385 0.168895 +67.0542 1.629405 +70.0652 0.291267 +71.0491 0.343162 +77.0385 0.187165 +79.0542 1.188437 +81.0699 0.309351 +83.0491 0.6414 +84.0808 0.337077 +91.0542 2.096542 +93.0698 0.298787 +94.0412 0.15152 +94.0653 0.166467 +95.049 0.274491 +95.0857 0.167156 +96.0807 0.296162 +102.0467 0.15898 +103.0543 1.840529 +105.0699 0.791491 +107.0492 0.795843 +115.0542 5.491779 +117.07 0.859851 +119.0495 0.212354 +119.0855 0.270212 +121.0647 1.726354 +122.0364 0.179008 +127.0543 0.160305 +128.062 10.535589 +129.0699 8.230253 +130.0778 0.811027 +131.0492 2.948834 +131.0858 0.656294 +132.081 0.173861 +133.0649 0.313895 +137.0597 6.713056 +139.0539 0.175734 +141.0699 19.855581 +142.0777 1.754246 +143.0493 3.864261 +143.0857 2.908305 +144.0571 4.098609 +145.0649 2.962032 +145.1013 0.37371 +146.0365 0.832669 +146.0726 0.305784 +146.0965 0.17104 +147.0441 0.265884 +147.0806 1.453343 +151.0756 0.750448 +152.0621 4.883815 +153.0699 6.961374 +154.0778 1.419154 +155.0492 1.854966 +155.0606 0.862682 +155.0856 6.527971 +156.057 7.331793 +157.0649 6.15713 +157.1013 2.404573 +158.0727 23.860998 +159.0442 0.542497 +159.0805 6.3737 +160.0521 0.940058 +161.0598 12.801282 +161.0961 2.42408 +162.0676 0.290267 +163.0754 1.449238 +165.07 19.685821 +166.0777 2.313481 +167.0856 16.364459 +168.0572 2.435447 +168.0935 0.774688 +169.0649 5.558851 +169.0759 2.112308 +169.1013 1.027864 +170.0729 1.872984 +171.0805 61.281196 +172.0518 2.117361 +172.0883 0.34309 +173.0962 19.152593 +174.0675 1.200508 +175.0754 3.286865 +176.0622 0.808022 +176.0832 0.213345 +177.07 5.853932 +178.0777 1.949616 +179.0699 0.235773 +179.0855 0.608224 +180.0573 0.291263 +181.0648 4.342989 +181.1015 0.86931 +182.0727 2.394762 +183.0443 1.739731 +183.0806 16.13673 +184.0521 2.932147 +184.0883 5.438734 +185.0598 4.478576 +185.0962 5.429182 +186.0677 6.401198 +187.0754 6.493442 +189.0911 5.771197 +191.0854 0.319082 +193.0649 2.655904 +193.0738 0.195503 +193.0754 0.167838 +193.1017 0.815478 +194.0727 4.306956 +195.0806 14.191801 +196.0884 5.773296 +197.0599 2.91678 +197.0964 2.324207 +198.0676 6.227719 +199.0754 100 +200.083 0.813204 +201.0909 26.086077 +202.0776 0.267516 +202.0864 0.324887 +203.085 0.495659 +203.1067 0.650485 +205.0762 0.265153 +206.0729 0.19771 +209.0599 0.278391 +209.0962 1.709642 +210.0676 0.871607 +211.0756 2.630664 +212.0832 4.29453 +213.091 3.279775 +214.0629 1.224871 +214.0992 0.373249 +215.1067 1.499081 +216.1022 0.240081 +217.1101 0.659537 +217.1225 1.220105 +221.0962 0.982338 +222.104 0.310216 +223.0754 0.771279 +225.0911 4.662446 +227.1068 10.773731 +228.1022 0.704241 +229.0863 0.244393 +243.1018 2.818861 +245.1177 1.924714 +268.134 0.994956 +269.1418 0.254012 +284.1653 0.277985 +302.1753 4.018381 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011904000018603256 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.9934 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +63.0229 0.258456 +65.0386 0.110027 +67.0542 0.232697 +72.9839 2.073306 +77.0152 0.144087 +77.0385 0.106511 +79.0541 0.150521 +80.9735 0.223802 +81.0698 0.145722 +91.0543 0.169808 +92.0495 0.100457 +95.0491 0.312597 +98.9843 100 +100.0072 0.125204 +110.0362 0.100672 +126.9944 0.491171 +127.0183 1.215646 +131.9973 0.110784 +145.0051 0.836267 +152.0621 0.327742 +154.9895 2.220332 +155.0002 0.620774 +168.0569 0.109343 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03455800003848708 +# MSLevel = MS2 +# IonizedPrecursorMass = 564.3085 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +152.1435 1.114941 +372.2073 0.273751 +390.2191 10.955085 +418.2142 42.877858 +436.2246 100 +490.2718 0.318801 +492.251 0.707168 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1911 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +51.0231 0.118931 +53.0023 0.581969 +53.0387 1.903373 +55.0543 13.638442 +58.0288 0.236807 +67.0542 0.13844 +67.9892 0.204958 +72.0443 9.403088 +79.0542 0.155327 +83.0855 100 +91.0542 1.222424 +103.0542 1.232415 +105.0699 4.030635 +115.0541 3.003078 +117.0572 2.226578 +117.0698 10.688883 +118.0649 0.492158 +119.0854 0.667595 +128.062 5.477742 +129.0698 29.17357 +130.0651 6.637954 +131.0729 5.28801 +131.0855 0.282387 +132.0808 81.368603 +143.0729 0.274914 +144.0808 6.428238 +145.0648 0.64086 +145.0887 6.206341 +146.0964 28.946216 +155.0604 0.886429 +156.0807 0.265332 +158.0964 5.033861 +171.0918 0.139001 +173.1077 0.267348 +174.0913 55.231667 +175.1231 0.750443 +185.1074 0.674493 +186.0921 0.221586 +203.1179 3.711012 +256.1699 0.15736 + +# SampleName = Niclosamide +# InChI = InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) +# InChIKey = RJMUSRYZPJIFPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011904000018603256 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.9934 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000000001010010100100001100010010010001010010111100110111100110111110101010001111011111000000000000000000000000000 +77.0152 0.37964 +80.9736 0.172016 +81.0699 0.161174 +95.0491 0.196881 +97.0649 0.118422 +98.9842 100 +126.9944 0.310719 +127.0182 1.134493 +129.0103 0.168452 +145.0051 0.209482 +152.0621 0.148751 +153.0701 0.218277 +154.9894 13.488884 +174.9922 0.339367 +198.9907 0.154626 +233.0362 0.32679 + +# SampleName = Meperidine +# InChI = InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 +# InChIKey = XADCESSVHJOZHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.1645 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000000110000001000010100000000101101110100111001011000000011000001101111001111111111111000000000000000000000000000 +70.0651 0.911718 +91.0542 0.114545 +131.0856 0.135846 +145.1014 0.118293 +174.1278 16.095865 +202.1226 2.414247 +220.1334 11.562091 +248.1646 100 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017596000020603242 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1605 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +206.0738 0.279055 +207.0817 0.326567 +208.0892 0.762075 +216.0943 0.103072 +219.0813 0.735936 +220.0892 0.190774 +221.0609 0.256957 +229.102 0.549959 +247.1127 7.627623 +248.1207 0.2816 +250.16 0.141055 +264.1756 0.230646 +274.1601 4.083111 +280.1093 0.189659 +290.1552 0.112278 +292.1705 100 +306.1506 0.214663 +336.1604 1.196558 + +# SampleName = N-ethyl-4-methoxybenzamide +# InChI = InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12) +# InChIKey = KIOWCVBPJXEJLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000011000000100000000010111001000010001100000000001000011000111111111111111111000000000000000000000000000 +53.0386 0.190455 +72.0443 4.599762 +77.0385 2.06613 +79.0541 1.201736 +81.0334 0.116478 +81.0698 0.373995 +91.0542 0.300409 +92.0255 2.051781 +94.0412 6.767086 +95.049 4.154073 +105.0447 2.115599 +107.049 1.291291 +109.0647 8.081018 +125.0596 6.216892 +134.06 0.904202 +135.044 100 +180.1018 1.452472 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 138 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +50.0151 9.669065 +51.023 15.125101 +53.0022 2.96625 +53.0386 17.72774 +53.9975 0.256923 +55.0179 4.250738 +55.0542 3.673054 +57.0335 0.420039 +59.0292 0.274498 +61.0285 0.287035 +62.0151 1.112649 +63.0229 5.242931 +65.0386 47.260861 +66.0464 1.667151 +67.0543 4.47847 +69.0335 0.820798 +71.0127 0.542062 +74.015 0.492538 +75.0229 2.500809 +76.0308 1.105934 +77.0386 21.304468 +78.0464 14.48887 +79.0542 14.852243 +81.0336 2.786514 +81.0698 0.378977 +83.0292 0.555787 +87.0229 0.424021 +88.0306 0.263812 +89.0386 9.047583 +91.0543 86.369631 +93.0699 1.798931 +94.0414 1.784066 +95.0492 53.335722 +101.0385 0.4155 +102.0465 11.880268 +103.0543 23.965663 +104.0621 3.694805 +105.0448 28.782528 +105.07 4.739374 +107.0492 4.586242 +109.0449 1.443884 +109.0647 0.422462 +113.0387 0.21486 +114.0467 0.465351 +115.0543 100 +116.0621 6.923729 +117.0699 4.738765 +118.0414 0.261452 +119.0493 0.477317 +119.0858 0.234985 +121.0649 1.641402 +125.0393 0.962541 +126.0465 5.3303 +127.0543 8.316092 +128.0621 70.387014 +129.0446 1.175381 +129.0699 7.97802 +130.0778 0.991589 +131.0492 16.413457 +132.0571 2.285306 +133.0449 1.856009 +139.0543 10.339371 +140.0621 1.624041 +141.0699 18.609949 +142.0778 1.244951 +144.057 2.150874 +145.0649 8.393996 +146.0526 1.08101 +150.0461 2.276643 +151.0541 1.967591 +152.0622 54.444811 +153.07 13.543281 +154.0779 1.307788 +155.0493 1.06272 +155.0604 11.770462 +157.0651 2.65862 +158.0723 0.303142 +159.0606 0.370421 +163.0543 5.653822 +164.062 4.948696 +165.07 52.857567 +166.0779 2.735988 +167.0856 1.470413 +168.0571 4.601493 +169.0649 11.092371 +176.0622 17.100678 +177.07 12.121384 +178.0778 45.333118 +179.0605 3.218537 +179.0856 5.369714 +180.0932 0.27504 +181.0648 7.959869 +182.0728 0.922562 +183.0606 0.484642 +183.0806 0.368962 +187.0545 2.204126 +188.0619 2.067554 +189.07 46.91242 +190.0777 7.12308 +191.0856 6.160124 +192.0571 1.387828 +192.0934 0.283148 +193.0656 0.351876 +194.073 1.95454 +195.0805 0.881896 +196.0518 0.963082 +200.0621 3.224526 +201.0698 3.288982 +202.0778 37.434003 +203.0856 6.51905 +204.0938 0.443373 +205.065 5.090874 +206.0731 0.800489 +207.0805 1.428302 +213.0702 5.197983 +214.0776 1.220844 +215.0857 13.814474 +216.0939 0.336117 +217.1012 0.300326 +218.073 2.641982 +219.0805 3.318948 +220.0882 0.216299 +221.0967 0.333688 +225.0695 0.28209 +226.0778 12.278613 +227.086 3.074494 +228.0935 3.519747 +229.0648 0.452045 +229.1015 0.956319 +231.0807 3.326976 +232.0884 0.234909 +239.0855 3.949187 +240.0932 0.270136 +242.0721 0.449714 +243.0811 0.404295 +250.0775 0.961989 +252.0932 0.413422 +269.0955 0.212086 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +88.0757 0.350299 +165.0695 0.362026 +167.0855 100 + +# SampleName = N-ethyl-4-methoxybenzamide +# InChI = InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12) +# InChIKey = KIOWCVBPJXEJLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000011000000100000000010111001000010001100000000001000011000111111111111111111000000000000000000000000000 +50.0152 1.130181 +51.023 1.139837 +53.0386 4.96112 +55.0179 0.215688 +63.0229 1.529858 +64.0306 1.776138 +65.0386 1.109416 +66.0464 1.22689 +68.0256 0.739922 +68.997 0.249363 +72.0443 3.584487 +77.0385 35.098418 +79.0542 14.096668 +81.0334 2.883688 +81.0698 0.701462 +91.0416 1.223863 +91.0542 0.453455 +92.0256 59.1585 +94.0412 31.856149 +95.0491 89.878687 +105.0447 40.095583 +107.049 7.381307 +109.0647 5.773308 +119.0366 1.38263 +125.0596 34.726608 +134.0599 4.005975 +135.044 100 +135.0549 25.015507 + +# SampleName = Memantine +# InChI = InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 +# InChIKey = BUGYDGFZZOZRHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011001001100100000010000010000100000000000100111100011010110101000000000000000000000000000 +50.0151 0.85543 +51.023 1.344314 +53.0022 1.196779 +53.0386 4.08273 +53.9975 0.204556 +55.0543 5.956667 +62.0151 0.124701 +63.0229 1.391128 +65.0386 46.861684 +66.0464 0.280842 +67.0542 6.991842 +69.0699 0.829337 +77.0386 6.203527 +78.0464 0.462065 +79.0542 17.787127 +80.0621 0.288737 +81.0335 0.384236 +81.0699 2.75867 +89.0385 0.225016 +91.0543 100 +92.0621 3.18928 +93.0699 4.750563 +94.0414 0.106345 +95.0492 12.263643 +95.0856 1.544121 +103.0542 2.577067 +105.0448 6.702033 +105.07 16.523341 +106.0777 0.114252 +107.0856 8.257026 +109.0649 4.252633 +117.0699 0.204358 +119.0605 3.634276 +119.0855 0.444628 +121.1012 0.243641 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0968 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +50.0152 0.322333 +53.0387 0.304475 +56.0496 3.880304 +57.0574 20.324366 +58.0652 8.248311 +63.023 0.334573 +65.0386 5.669746 +66.0465 0.233466 +67.0417 1.499403 +67.0542 3.956858 +68.0495 2.640435 +69.0574 0.2102 +70.0287 1.399156 +70.0651 0.273597 +77.0386 19.375135 +78.0464 10.85027 +79.0543 60.120339 +80.0495 19.023516 +81.0335 23.49687 +82.0414 0.314684 +89.0386 4.922972 +90.0463 0.216348 +91.0542 38.1761 +92.0257 0.349934 +92.0494 0.430933 +93.0334 0.289963 +93.0574 1.218523 +93.0699 3.650142 +94.0287 3.205025 +94.0652 8.735157 +95.0492 48.611442 +95.073 3.373641 +96.0443 1.530298 +96.0567 0.198725 +97.0649 0.828362 +103.0543 5.417252 +104.0495 10.038888 +105.0336 8.682263 +105.0448 18.964126 +105.0573 13.043301 +106.0414 5.961724 +106.0652 2.607503 +107.0492 100 +108.0444 4.532541 +108.057 0.453657 +108.0809 0.402315 +109.0285 10.111915 +109.0649 0.859693 +110.0363 8.934397 +110.0601 1.080498 +117.0336 0.86527 +117.0574 0.256572 +118.0651 3.954496 +119.0492 4.795088 +119.0729 1.030543 +120.0808 28.613875 +121.0648 1.802167 +122.0601 4.623157 +123.0441 93.38605 +124.0519 8.284578 +125.0597 0.389321 +130.0653 2.72593 +131.0493 1.113131 +131.073 1.046615 +132.0445 5.790095 +132.0807 0.331217 +133.0523 14.078949 +134.0364 3.929736 +134.0601 13.60359 +135.0441 3.06987 +136.0393 2.913155 +136.0519 0.420476 +136.076 0.264071 +137.0598 1.619257 +146.0602 4.576157 +147.0678 1.340804 +148.0758 15.444524 +149.0836 2.406212 +150.055 8.440915 +151.0628 28.332713 +164.071 0.240985 +165.0786 0.770936 +166.0865 1.041311 + +# SampleName = Memantine +# InChI = InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 +# InChIKey = BUGYDGFZZOZRHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011001001100100000010000010000100000000000100111100011010110101000000000000000000000000000 +50.0151 4.39324 +51.023 7.864788 +53.0022 2.948977 +53.0386 7.547087 +53.9975 0.907052 +55.0543 5.760964 +62.0151 0.750303 +63.023 5.768079 +65.0386 97.792047 +66.0464 0.678508 +67.0542 6.283956 +69.0697 0.102109 +77.0386 11.971819 +78.0086 0.139237 +78.0464 1.690224 +79.0542 14.041865 +80.0621 0.129784 +81.0335 0.68746 +81.0699 1.413701 +91.0543 100 +92.0621 2.321354 +93.07 1.776544 +94.0414 0.353764 +95.0492 20.592581 +103.0543 3.833861 +104.0621 0.152529 +105.0448 11.101997 +105.07 9.133922 +107.0856 1.237414 +109.0649 1.294399 +117.0697 0.131332 +119.0604 1.196687 +119.0857 0.287793 + +# SampleName = Lidocaine-N-Oxide +# InChI = InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = YDVXPJXUHRROBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010000001100000110010110110100101010000011101011010010101000001101001101101000111001011111111111000000000000000000000000000 +58.0651 3.330686 +60.0443 0.420577 +72.0807 3.194497 +73.0885 0.643798 +74.0599 2.087588 +74.0964 1.605382 +84.0806 0.275849 +86.0963 100 +88.0756 13.028445 +90.0913 0.160428 +105.0697 0.198379 +112.0756 0.179083 +120.0807 1.872601 +121.0885 0.160712 +122.0963 0.655799 +123.0804 0.141925 +130.0862 31.705713 +132.0806 0.103571 +133.0757 0.118204 +134.0963 0.100404 +148.0756 5.420747 +162.0913 0.177699 +163.099 0.911969 +164.107 5.226225 +178.0861 0.697557 +179.0941 0.138168 +180.1017 0.121134 +223.144 1.271424 +233.1649 1.158072 +251.1752 64.582905 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013339999981099027 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1102 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +107.0364 0.137418 +108.0203 0.198103 +133.0156 0.62045 +149.0339 0.136539 +150.042 14.349153 +232.0843 0.1216 +234.0992 0.230141 +252.1102 100 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +88.0756 0.182535 +115.0542 0.35897 +128.0621 2.615359 +141.0699 3.509234 +151.0543 1.971043 +152.0621 100 +164.0619 0.21352 +165.07 95.05977 +166.0778 33.018402 +167.0855 84.050461 +169.0648 4.135315 +179.0603 1.709832 +183.0803 0.255821 + +# SampleName = Propoxyphene +# InChI = InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 +# InChIKey = XLMALTXPSGQGBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0051679999728548864 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2271 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000100100000000000101110000011011011001000001001001100111011111111111111000000000000000000000000000 +50.0151 3.009062 +51.023 8.184168 +53.0022 1.318125 +53.0386 1.739372 +56.0495 8.757844 +57.0573 1.772091 +58.0652 100 +62.0151 1.016968 +63.0229 3.872474 +65.0386 18.630239 +75.0229 1.146827 +76.0307 1.475372 +77.0385 2.987619 +78.0464 3.939837 +89.0386 2.16232 +91.0543 8.142062 +95.0492 5.080485 +102.0465 7.559134 +103.0542 0.283275 +105.0448 3.248481 +115.0542 5.089765 +126.0466 1.73084 +127.0542 2.223713 +128.0621 6.542609 +145.065 0.385756 +152.062 1.24806 +155.0605 1.296909 +165.0701 1.853283 +169.0651 0.500637 +176.0622 1.249428 +189.0699 1.232505 + +# SampleName = Propoxyphene +# InChI = InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 +# InChIKey = XLMALTXPSGQGBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0051679999728548864 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2271 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000100100000000000101110000011011011001000001001001100111011111111111111000000000000000000000000000 +56.0495 0.318759 +58.0651 100 +91.0543 2.411502 +105.07 0.433422 +128.062 0.299769 +143.0856 2.752643 +181.1014 0.182372 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028343999986191193 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.199 +# NumPeaks = 118 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +55.0301 2.691727 +65.9985 0.238374 +66.0098 0.204088 +69.0346 0.177439 +72.0092 2.768595 +77.0145 0.269134 +84.0455 13.740974 +86.0247 0.243553 +92.0143 0.153359 +94.0298 0.150734 +96.0455 1.112926 +114.0561 16.711536 +115.0401 1.220394 +119.0251 9.472044 +120.0327 0.201146 +121.0409 0.313671 +130.017 0.165357 +133.0406 0.205959 +136.004 0.141217 +144.0203 2.595223 +145.0282 3.053988 +146.036 0.391761 +147.0201 8.634672 +147.0439 1.146873 +148.0278 0.272164 +148.0516 0.887371 +158.0121 1.464396 +158.036 0.269218 +159.0439 0.532424 +160.0517 18.496394 +161.0356 0.235372 +161.0594 0.430446 +162.0312 1.894374 +162.0435 6.810801 +163.0514 0.264108 +172.0153 2.485079 +172.0518 0.16933 +173.0236 1.146325 +173.0356 3.317278 +173.0465 0.410834 +174.0308 1.081192 +174.0547 6.063551 +175.0625 19.11773 +176.0465 5.440889 +177.0782 1.108555 +185.0467 0.161202 +186.0307 0.133882 +187.0264 0.353183 +187.0387 2.554019 +187.0624 1.205408 +188.0466 10.099209 +188.0702 2.673099 +189.0544 1.685204 +189.0781 1.12566 +190.0495 0.203227 +190.0622 0.293925 +199.0624 0.166303 +200.0463 0.597372 +200.0705 1.139735 +201.0419 5.328975 +201.0785 0.483023 +202.0498 35.776212 +202.0861 15.873563 +203.0575 100 +203.0693 5.510841 +204.0656 0.564375 +204.0773 0.373469 +205.073 1.00256 +213.0419 0.216885 +213.0546 0.211377 +214.0858 0.168139 +215.0574 1.993642 +215.0937 4.831701 +216.0653 10.830457 +216.0773 1.120497 +216.1012 1.014658 +217.0731 22.117272 +218.0809 14.867424 +219.0887 0.54084 +220.06 0.195776 +221.068 1.588552 +228.0654 4.09365 +229.0731 0.914014 +229.1095 0.657677 +230.081 49.706297 +231.0887 8.686003 +232.1203 0.508664 +233.1041 0.558328 +234.0758 1.200009 +235.0597 0.209967 +242.0809 0.200006 +242.1053 0.253345 +243.0886 18.675481 +244.0965 17.829238 +245.1043 16.120171 +257.1042 0.920243 +258.1121 0.678338 +259.1072 1.277585 +259.12 3.645075 +260.1152 3.690969 +261.0996 0.451047 +272.0791 0.155108 +274.1307 0.164038 +275.1386 0.42301 +287.1023 3.461102 +288.123 0.140199 +300.1098 0.182772 +302.1256 1.426479 +303.1461 0.749362 +315.135 0.452163 +329.1261 0.138031 +330.1572 11.491214 +331.1413 6.229701 +343.1284 0.838698 +344.1717 0.168001 +358.1522 41.652469 +372.1671 0.295492 +376.1627 0.845845 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03163200000244615 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.2602 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +65.0397 25.693667 +67.019 2.776037 +68.9982 0.10269 +79.0554 16.841638 +80.0268 0.129175 +82.0061 1.299183 +91.019 0.152089 +91.0553 0.894252 +92.0268 19.64327 +93.0345 0.859166 +95.0139 2.555593 +95.0501 0.883975 +106.0424 87.113968 +107.0503 100 +108.0217 7.54321 +109.0294 1.726289 +120.0217 1.510876 +121.0296 92.615388 +123.0088 0.421734 +132.0216 0.158758 +135.0818 0.594696 +136.0165 2.070426 +137.0244 5.77694 + +# SampleName = Risperidone +# InChI = InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +# InChIKey = RAPZEAPATHNIPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019676000022172957 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.2191 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000001000010011000010001111010010111000010101111111001011011100011111110110111000010011000111101101011111011111111000000000000000000000000000 +191.1172 2.767624 +411.2188 100 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028343999986191193 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.199 +# NumPeaks = 176 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +50.0035 0.541651 +55.0302 43.2768 +64.0067 0.178532 +64.0193 0.543093 +65.0145 5.356777 +65.9986 9.533609 +66.0098 6.217414 +67.0302 19.356091 +68.0142 0.361134 +69.0347 0.392883 +72.0092 5.39458 +76.0192 0.718419 +77.0146 6.599209 +78.0224 0.17336 +78.0349 0.11384 +79.0302 0.19663 +81.0458 0.789386 +84.0455 23.311674 +89.0145 0.883383 +89.9985 0.637035 +90.0098 0.692559 +90.0224 0.40703 +90.0349 0.651807 +91.0302 2.402304 +92.0142 4.194691 +93.0094 0.527779 +94.0299 1.299352 +95.025 0.364653 +95.0616 0.196804 +96.0456 1.788896 +96.0566 0.172359 +102.0222 0.750839 +104.038 0.460386 +105.0092 0.126031 +105.022 1.043891 +105.0333 0.164927 +105.0459 1.145054 +106.0173 0.849742 +106.0299 0.64557 +106.041 0.476748 +107.0252 1.008835 +107.0615 0.141795 +114.0561 8.326619 +115.0399 0.351525 +116.0255 1.694183 +117.0096 0.982534 +117.046 0.433212 +118.0173 0.634399 +118.0298 1.658438 +118.0412 0.919156 +119.0251 100 +120.0091 0.903759 +120.0204 1.470719 +120.0329 12.899302 +121.0284 0.211751 +121.0408 3.323444 +122.0246 0.388143 +122.036 0.651991 +129.0333 0.14016 +130.0173 6.764072 +130.041 0.571259 +131.0251 1.69444 +131.0366 0.190778 +132.0329 3.753569 +132.0568 0.706412 +133.0282 1.83042 +133.0408 7.389118 +134.0122 0.118094 +134.0248 0.12152 +134.0358 0.637164 +135.0202 0.365397 +135.0564 0.199597 +140.0721 0.10661 +142.0411 0.203097 +143.0251 1.110962 +144.0204 44.618842 +145.0282 85.112461 +146.0123 1.142904 +146.036 10.778512 +147.0201 25.153136 +147.0438 12.445999 +148.0279 6.07007 +148.0517 7.185442 +149.0357 0.936766 +149.0468 0.484887 +152.0232 0.178597 +157.0281 0.769442 +157.0524 0.151129 +158.0122 10.462053 +158.036 5.067657 +159.0206 0.836651 +159.0313 2.322481 +159.0437 1.894515 +159.0565 0.456087 +159.0676 0.560842 +160.0517 61.726542 +161.0359 1.571238 +161.0468 1.390318 +161.0594 3.259872 +162.0316 0.119288 +162.0438 0.754954 +162.0546 1.199154 +162.0672 0.451448 +163.0517 0.137909 +171.0203 0.107024 +171.0316 0.385212 +171.0675 0.184164 +172.0154 2.975759 +172.0395 0.78346 +172.0517 3.996876 +173.0231 6.161458 +173.0361 1.281383 +173.0469 22.541479 +173.0593 2.229201 +173.0832 2.908981 +174.0309 3.020139 +174.0547 56.470835 +175.0625 44.210323 +176.0465 5.673411 +176.0704 1.617833 +177.0781 2.08996 +184.0517 0.512915 +185.0469 5.403408 +186.0309 0.567318 +186.0549 1.505619 +186.0672 1.780289 +187.0262 6.367955 +187.0626 37.621706 +188.034 4.013238 +188.0466 11.894482 +188.0703 13.466363 +189.0547 1.019152 +189.0781 1.663619 +190.0499 0.335853 +191.0338 0.371974 +198.0548 0.154188 +199.0264 0.631661 +199.0627 2.315702 +200.034 0.621299 +200.0466 1.50955 +200.0704 3.880831 +201.0419 33.623866 +201.0782 11.166986 +202.0497 22.92828 +202.0861 39.944987 +203.0575 30.421915 +204.0651 0.425321 +206.0445 0.399332 +212.0468 0.389365 +213.0419 3.820879 +213.0779 0.332307 +214.05 0.429069 +214.062 0.675307 +214.0861 0.654315 +215.0574 3.862835 +215.0937 4.031234 +216.0653 4.102577 +216.1018 1.564927 +217.073 1.637786 +218.0808 0.390522 +219.029 0.34864 +219.0525 1.159165 +220.0604 0.206478 +221.0679 1.425585 +227.0574 0.584267 +228.0655 1.696691 +229.073 4.204852 +229.1094 0.21278 +230.0808 4.228369 +231.0885 0.213533 +232.1202 1.132726 +234.0758 2.351309 +243.0888 1.554207 +244.0966 2.921052 +245.1045 0.148906 +260.1149 0.398514 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034747999990258904 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.0312 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +64.0192 5.638522 +65.0145 2.043879 +65.9984 0.598403 +79.0302 1.362719 +92.0254 88.715978 +107.0251 8.631478 +135.0312 100 + +# SampleName = Tetrazepam +# InChI = InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3 +# InChIKey = IQWYAQCHYZHJOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016843999958382483 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1102 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000010000000000001101110000101000011010001110101010011100011111110000111001011011000111101101001111010111111000000000000000000000000000 +289.1099 100 + +# SampleName = Tetrazepam +# InChI = InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3 +# InChIKey = IQWYAQCHYZHJOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016843999958382483 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1102 +# NumPeaks = 209 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000010000000000001101110000101000011010001110101010011100011111110000111001011011000111101101001111010111111000000000000000000000000000 +56.0496 0.332569 +58.0288 1.978345 +65.0385 2.155474 +66.0465 0.237349 +67.0541 19.182918 +68.0494 0.840905 +69.0698 1.414223 +70.065 0.460345 +77.0384 0.930438 +79.0541 18.335297 +80.0494 1.143335 +81.0698 67.307611 +82.065 3.75805 +83.0854 0.981516 +91.0541 2.807833 +93.0698 4.015952 +94.065 0.32588 +95.049 1.343782 +95.073 0.828978 +95.0854 12.464648 +96.0807 7.178077 +103.0541 0.358528 +105.0448 0.393501 +105.0698 0.367704 +106.0651 0.305739 +108.0807 0.456467 +109.0648 1.651897 +110.0964 7.476845 +116.0492 0.209122 +117.0571 4.980509 +118.0648 1.308404 +119.0602 0.227577 +119.0728 0.894164 +120.0806 1.684298 +125.0152 1.04444 +126.0227 0.286984 +127.0307 0.242472 +128.0617 0.274891 +130.065 1.774379 +131.0728 3.180419 +132.068 1.124531 +139.0181 0.366 +140.0259 3.668261 +142.065 0.249047 +143.0602 1.690312 +143.0729 1.702988 +144.0682 1.197277 +144.0807 2.060628 +145.076 0.264516 +145.0889 0.247571 +146.0836 0.943461 +147.0679 2.915098 +148.0756 0.467849 +150.0103 1.323093 +151.0182 1.030046 +152.026 9.523753 +154.0417 34.614655 +155.0727 1.402374 +155.0856 0.30944 +156.0675 0.263101 +156.0805 1.287751 +157.0759 0.928333 +157.0884 1.045533 +158.0837 0.223825 +158.0968 0.205034 +159.0915 0.479902 +160.0993 0.826028 +162.0105 0.202965 +164.0259 15.64483 +165.0216 1.460229 +165.0337 1.326978 +165.0697 1.187261 +166.0416 5.081214 +166.0773 0.322909 +167.0131 9.81848 +167.0368 1.425211 +167.073 2.732248 +167.0854 0.860961 +168.0212 0.38249 +168.0808 5.890207 +168.0925 0.295889 +169.0769 1.619654 +169.0884 11.546468 +170.0839 0.984409 +170.096 1.805744 +171.0915 5.445946 +171.104 0.89757 +172.0629 8.54555 +172.0993 8.689699 +175.0305 0.336978 +176.0258 0.282749 +177.0337 1.377887 +178.0416 16.464382 +179.0369 11.356457 +179.0497 0.942132 +179.0852 0.977872 +180.0209 5.844223 +180.0449 2.505998 +180.0573 0.365428 +180.0805 3.305451 +180.0934 0.900079 +181.0527 1.321608 +181.0757 1.09191 +181.0885 7.653889 +182.0365 12.42536 +182.0841 3.524525 +182.0963 9.823517 +183.0917 9.690073 +183.1039 7.572878 +184.0994 4.690643 +184.1116 1.839775 +185.1072 5.983448 +185.1197 0.802184 +189.0341 0.27928 +190.0417 4.596702 +191.0495 3.95973 +192.0447 0.78539 +192.0571 2.52662 +193.0526 4.197583 +193.0882 0.514813 +194.0367 1.032404 +194.0963 6.552206 +195.0683 2.08887 +195.0914 0.983035 +195.1041 5.528173 +196.0994 1.265324 +196.1119 17.278432 +197.1072 39.720824 +197.1197 61.646579 +198.115 15.009094 +198.1275 28.068817 +199.0863 8.808325 +199.1354 1.012262 +200.0942 10.095024 +201.0337 1.034847 +202.0415 6.010862 +203.0368 2.561087 +203.0492 4.357776 +204.045 1.053738 +204.0573 13.510214 +205.0529 1.659575 +206.0367 0.350238 +206.0601 0.891503 +207.0683 8.517545 +207.1041 0.862746 +208.112 7.679527 +209.0471 3.557249 +209.1073 1.80118 +209.1198 5.336649 +210.079 0.282899 +210.1151 3.170331 +210.127 0.904047 +211.0862 2.738771 +211.1228 6.308152 +212.0942 4.869373 +213.102 21.10527 +214.0415 1.167678 +215.0499 1.842365 +216.0574 5.618748 +217.0527 5.807832 +217.0653 8.43979 +218.0605 11.420912 +218.0729 4.510833 +219.0683 3.152131 +220.0887 1.281736 +221.0471 0.828717 +222.0907 0.260065 +223.0634 0.256564 +223.1225 2.328263 +224.0941 0.267779 +224.1054 0.262385 +224.1308 0.397738 +225.1021 100 +225.1384 61.051002 +226.1098 46.3531 +226.1462 22.449035 +228.0568 2.189774 +229.0648 1.055854 +230.0729 8.025804 +231.0684 2.804024 +231.0806 2.310083 +232.0885 44.35116 +233.0473 0.739895 +233.084 13.739862 +233.0962 4.69704 +234.1043 0.828303 +235.063 22.81599 +236.1065 1.130996 +237.1141 1.483741 +239.1174 6.628912 +242.073 0.87597 +243.0691 0.28931 +244.0528 0.393073 +244.0886 5.271391 +245.0603 0.431635 +245.0837 7.596879 +246.0919 7.269843 +247.0628 2.28789 +253.1333 74.202192 +254.1411 21.71691 +259.063 0.917355 +259.0992 2.735732 +260.0831 0.356037 +261.0787 18.543128 +261.115 19.030816 +272.0841 0.248717 +273.0782 0.438901 +274.0868 0.366252 +289.1099 59.362942 + +# SampleName = Nordeprenyl +# InChI = InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3 +# InChIKey = UUFAJPMQSFXDFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.1277 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000100000000000000000100010000001100110000010000001000000001000001000101101011010111101000000000000000000000000000 +50.015 0.168744 +51.0228 0.164957 +53.0022 0.279039 +56.0495 0.258299 +63.0229 0.679418 +65.0385 23.476128 +77.0386 0.145753 +79.0542 0.171561 +91.0542 100 +95.0492 0.223771 +103.0543 0.181042 +104.0621 0.108406 +105.0447 0.120236 +115.0542 0.104518 + +# SampleName = Tetrazepam +# InChI = InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3 +# InChIKey = IQWYAQCHYZHJOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016843999958382483 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1102 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000010000000000001101110000101000011010001110101010011100011111110000111001011011000111101101001111010111111000000000000000000000000000 +67.0542 1.384991 +79.0541 0.942443 +81.0698 7.408875 +93.0698 0.22945 +95.0854 2.000667 +96.0807 1.019317 +109.0647 1.024033 +110.0963 1.127662 +120.0806 0.242049 +140.026 0.389116 +147.0677 0.333711 +148.0757 0.210483 +152.0261 1.027258 +154.0416 3.671908 +164.0259 0.954962 +166.0417 0.552233 +167.0131 0.651943 +167.0368 0.266335 +169.0885 0.210698 +172.0631 0.361647 +172.0991 0.200526 +178.0416 1.188426 +179.0369 0.844785 +180.0209 0.839765 +181.0526 0.4111 +181.0885 0.25788 +182.0365 3.77018 +182.0962 0.297208 +183.0918 0.359582 +183.1043 0.213371 +185.1073 0.103945 +190.0417 0.231661 +192.0573 0.15842 +193.0525 0.505649 +194.0963 0.245922 +195.0684 0.482735 +195.1041 0.49051 +196.1118 1.128547 +197.1073 1.313836 +197.1197 5.742596 +198.115 0.674265 +198.1276 1.461149 +199.0864 0.447378 +200.0941 0.614386 +202.0413 0.285117 +203.0493 0.254182 +204.0574 0.672498 +207.0683 0.374504 +208.112 0.607031 +209.0475 0.444089 +209.1199 0.871883 +210.1152 0.274682 +211.1227 0.237538 +212.0941 0.32042 +213.1021 2.076712 +216.0575 0.391039 +217.0653 0.556095 +218.0608 0.2983 +218.0731 0.578275 +219.0684 0.259982 +220.0886 0.318392 +223.0634 0.230542 +225.1021 7.335513 +225.1384 9.982019 +226.1099 4.071455 +226.1462 4.749502 +229.0648 0.15916 +230.0729 1.544599 +231.0805 0.376438 +232.0886 12.012968 +233.0841 1.430661 +233.0965 1.303394 +234.1042 0.214414 +235.0631 4.765995 +237.1148 0.318952 +239.1175 0.740451 +244.0887 1.801295 +245.0842 0.339359 +246.0917 0.972976 +247.0632 0.285487 +253.1334 21.274674 +254.1412 15.349608 +259.1004 0.331008 +260.0834 0.18351 +260.1074 0.159048 +261.0788 4.825022 +261.115 9.850823 +289.1099 100 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03163200000244615 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.2602 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +65.0033 16.339018 +65.0397 100 +67.019 84.239724 +79.0553 22.49944 +80.0271 2.879898 +92.0268 3.228081 +95.0503 5.320522 +106.0423 13.034892 +107.0504 3.695374 +108.0215 3.069171 +121.0296 19.664443 + +# SampleName = Risperidone +# InChI = InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = NZCJCBZLNHDNCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.107 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000000100100010010100000001000001000001000101001011010111111000000000000000000000000000 +63.0228 0.194395 +65.0385 7.788642 +70.065 0.118723 +84.0444 0.598728 +91.0541 100 +132.0807 0.109971 +136.1121 0.113461 + +# SampleName = N-Nitrosodiphenylamine +# InChI = InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +# InChIKey = UBUCNCOMADRQHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +53.0385 0.161116 +65.0386 2.158994 +66.0464 100 +77.0384 0.30856 +91.0416 0.29967 +95.0491 1.398466 +104.0494 23.224985 +105.0447 0.481457 +142.0777 0.349582 +143.073 0.541626 +154.0651 0.480528 +167.0729 0.596072 +168.0808 33.730485 +169.0886 18.34946 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03163200000244615 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.2602 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +65.0397 100 +67.019 42.35267 +79.0554 30.199789 +82.006 0.879857 +91.0192 0.911304 +92.0268 10.553294 +93.0346 1.166928 +95.0138 3.383406 +95.0503 9.895915 +106.0424 35.849149 +107.0503 23.63936 +108.0217 6.660773 +121.0295 56.711216 +136.0163 1.062751 +137.0244 4.29849 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019656000006307295 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.2136 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +50.0151 21.227298 +51.023 41.649057 +52.0182 23.201761 +52.0308 8.06108 +53.0022 26.252252 +53.0386 13.12006 +53.9975 5.062175 +54.0338 5.090859 +54.0464 2.422393 +55.0179 8.496815 +55.029 3.011391 +56.013 0.614238 +56.0494 2.468667 +57.0447 40.517776 +58.0288 0.594856 +58.065 2.786091 +61.0072 3.139707 +62.0151 14.237394 +63.0229 97.30865 +64.0182 38.948066 +64.0308 8.423532 +65.026 17.628082 +65.0386 41.565537 +66.0099 0.627049 +66.0211 2.715364 +66.0338 5.073204 +66.0464 2.23614 +67.0416 4.823028 +67.9892 2.617375 +68.0131 10.701684 +68.0494 3.031542 +69.0447 0.804732 +71.0491 60.096659 +74.015 2.955363 +75.0103 11.838703 +75.0229 7.315248 +76.0181 28.161318 +76.0306 3.107525 +77.0133 3.40478 +77.026 23.333786 +77.0384 1.933793 +78.0338 91.365471 +79.0178 3.448094 +79.029 12.071126 +79.0416 15.128699 +80.0131 7.695891 +80.0494 24.246024 +81.0335 6.002605 +82.0287 2.206509 +88.0182 11.340071 +89.0259 4.481893 +89.0385 1.291662 +90.0339 44.222585 +91.0291 2.521099 +91.0417 18.837187 +92.0369 47.171593 +92.0495 11.912958 +93.0336 0.585405 +93.0448 4.361528 +94.0289 0.874765 +95.0366 2.995735 +95.0492 5.104934 +96.0444 12.11873 +97.0524 1.01038 +101.0259 5.073505 +102.0338 7.708479 +103.0291 11.420115 +103.0415 2.365527 +104.0131 3.490617 +104.0368 3.625763 +104.0494 4.316514 +105.0448 100 +106.0287 28.228523 +106.0526 9.318969 +107.0366 5.729476 +107.0602 0.892548 +108.0443 4.627931 +110.06 0.973716 +111.044 2.999486 +115.0291 3.233854 +116.037 5.934316 +117.0209 1.027442 +117.0447 9.688381 +118.0288 4.103534 +118.04 2.708864 +118.0525 8.419036 +119.0365 3.724055 +119.0479 0.884414 +119.0605 5.817582 +120.008 9.055403 +120.0318 9.238791 +120.0444 11.642947 +120.0556 0.924022 +121.0397 6.581924 +129.0448 7.360885 +130.04 9.683107 +131.0241 4.083147 +131.0603 0.739931 +132.0318 0.961758 +132.0555 1.32684 +132.0678 0.672172 +133.0396 17.533068 +133.0633 0.910922 +134.0237 0.86758 +134.0475 7.321369 +135.0554 6.376803 +136.0268 2.127884 +136.0395 0.853967 +141.032 1.209862 +144.0556 2.029751 +145.0398 5.991125 +146.0236 3.582548 +146.0349 0.650451 +147.0553 5.030004 +147.0665 1.998776 +158.0472 0.70168 +159.0428 1.110857 +160.0507 0.680734 +161.0346 3.217396 +163.0505 0.954988 +173.0347 2.464216 +177.0293 1.259111 +186.0293 0.7321 +191.0452 1.030105 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +63.0228 0.494662 +65.0386 2.062472 +67.9892 0.156077 +78.0464 0.368981 +89.0386 0.835732 +91.0543 0.756989 +95.0492 0.136406 +102.0464 1.049632 +115.0543 12.850526 +125.0389 0.143982 +126.0464 0.889929 +127.0544 0.599901 +128.0621 13.532972 +139.0542 2.570121 +140.062 0.153314 +141.0699 7.1391 +145.0651 0.390514 +150.0465 1.340751 +151.0543 2.007135 +152.0621 74.454053 +155.0604 0.558574 +163.0542 0.962459 +164.0621 4.956598 +165.0699 100 +166.0777 6.455645 +167.0854 0.59363 +168.0569 1.480632 +169.0648 5.27183 +179.0604 1.887525 +196.0516 0.445784 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03163200000244615 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.2602 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +65.0397 84.380967 +67.019 17.255698 +77.0397 0.253707 +79.0554 36.943329 +82.0061 2.035019 +91.019 0.477493 +92.0268 19.656133 +93.0345 0.997125 +95.0139 3.93257 +95.0502 5.004818 +104.0268 0.30943 +106.0424 78.586147 +107.0503 60.594542 +108.0217 9.407272 +109.0295 1.973725 +120.0216 1.045388 +121.0296 100 +136.0165 1.757931 +137.0244 4.898814 + +# SampleName = Nornicotine +# InChI = InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 +# InChIKey = MYKUKUCHPMASKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1073 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010110000001100001010100010000001100000101110000011000000011000101001101101011010011101000000000000000000000000000 +50.0149 0.123672 +51.0228 0.185494 +53.0386 1.718882 +54.0338 0.684887 +63.0229 0.128789 +65.0386 2.286493 +66.0464 0.126377 +67.0416 0.201342 +68.0495 0.517826 +70.0651 29.811897 +77.0384 1.041758 +78.0337 1.11582 +79.0542 1.735525 +80.0494 80.898283 +82.065 0.117307 +89.0386 0.36289 +90.0464 2.040661 +91.0542 2.2282 +92.0494 8.129375 +93.0573 2.325132 +93.0697 0.167389 +94.0652 0.636767 +95.049 0.843954 +96.0444 1.921229 +103.0542 5.523634 +104.0495 0.482492 +105.0448 0.325523 +105.0698 2.385276 +106.0651 17.991722 +110.0599 1.304661 +115.0542 6.815698 +117.0573 100 +118.0651 13.857715 +119.073 0.527037 +120.0807 3.880344 +128.0494 0.399419 +130.0651 79.416301 +131.0729 2.528706 +132.0807 10.544639 +146.06 0.407979 +149.1074 0.917194 + +# SampleName = Methsuximide +# InChI = InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3 +# InChIKey = AJXPJJZHWIXJCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1019 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000010100010011001000000000001011100111000110000100001000110000011000111000111011111111000000000000000000000000000 +58.0288 18.366255 +69.0335 26.339143 +77.0384 0.314606 +79.0542 18.059675 +91.0542 16.769937 +95.0489 0.496849 +98.0601 0.697287 +103.0542 0.33766 +105.0337 0.105504 +105.0446 0.272643 +115.0541 0.128135 +117.0699 1.610161 +119.0855 100 +120.0808 0.125031 +121.0648 4.53541 +126.055 19.164243 +129.0699 1.582414 +134.0964 3.604813 +144.0808 0.152175 +145.0649 17.507022 +147.0805 3.232255 +158.0965 2.77157 +160.112 0.34874 +162.0914 1.654255 +163.0751 0.140975 +171.0678 0.35805 +173.06 0.309307 +176.1071 1.840841 +186.0915 3.532193 +204.102 27.687583 + +# SampleName = N-Nitrosomethylaniline +# InChI = InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3 +# InChIKey = MAXCWSIJKVASQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000001100000001000000000100001010010100000100101000000101000101000001010111111000000000000000000000000000 +51.0229 0.120483 +53.0386 0.613955 +59.024 0.568132 +65.0386 0.897231 +66.0464 100 +77.0385 0.804643 +79.0542 0.134081 +80.062 0.732198 +81.0335 0.102234 +92.0495 0.239609 +93.0699 0.122145 +95.0491 6.225121 +105.0447 1.843048 +106.0651 1.004483 +107.0729 28.905798 +137.071 6.890366 + +# SampleName = Tilidine +# InChI = InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17?/m1/s1 +# InChIKey = WDEFBBTXULIOBB-LDCVWXEPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1802 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010100000000110000001000101000000001100101000100011001010000100001001001101111001111111111111000000000000000000000000000 +77.0384 0.515502 +79.0542 0.683654 +98.0965 0.46034 +111.0803 0.315481 +115.0537 0.1061 +119.0854 0.350949 +129.0699 0.368765 +151.0754 0.28193 +155.0856 83.739327 +156.0933 0.323501 +157.1012 0.911476 +173.0598 0.2164 +177.0909 0.196773 +183.0805 3.804064 +185.1326 0.181147 +201.091 2.701676 +201.1273 0.482012 +229.1224 25.776038 +274.1801 100 + +# SampleName = Memantine +# InChI = InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 +# InChIKey = BUGYDGFZZOZRHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011001001100100000010000010000100000000000100111100011010110101000000000000000000000000000 +53.0386 0.162546 +55.0542 1.067507 +57.0699 0.191369 +65.0386 0.355559 +67.0542 0.568691 +69.0699 3.778201 +71.0855 0.150122 +77.0385 0.330044 +79.0542 3.038987 +81.0699 5.903303 +83.0855 1.310544 +91.0543 5.211189 +93.07 11.413981 +95.0856 6.07118 +105.0699 3.719076 +107.0855 100 +109.0648 1.697337 +109.1012 0.222136 +119.0605 1.196532 +119.0855 0.214325 +121.1012 8.663992 +123.0804 0.115199 +135.1169 3.849478 +161.1323 0.130513 +163.1481 47.956457 + +# SampleName = Normianserin +# InChI = InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2 +# InChIKey = ZBILSSSEXRZGKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1543 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100100110000100000010110011000001100000101110010011000001011000101101101101011010011101000000000000000000000000000 +51.0228 0.254577 +56.0494 3.740472 +58.0651 0.595969 +65.0384 0.402421 +68.0131 0.326293 +71.0603 3.019252 +77.0383 0.735267 +78.0463 0.254155 +79.0542 1.174552 +80.0494 0.121417 +83.0602 0.264657 +84.0681 0.349303 +91.0542 21.121041 +92.0494 1.726279 +93.0573 1.197825 +93.0698 1.307531 +94.0651 0.503623 +95.0491 0.700698 +103.0541 4.258158 +104.0494 0.538541 +105.0698 10.923118 +106.0651 5.106047 +107.0728 0.339459 +109.0648 0.289875 +115.0542 7.704272 +116.0493 0.832509 +116.062 1.258761 +117.0572 2.860791 +117.0698 7.998931 +118.065 52.717395 +119.0603 0.275087 +119.0729 1.762226 +119.0855 0.590915 +120.0807 52.661275 +128.0617 0.535906 +129.0698 5.482446 +130.0651 11.526367 +131.0602 0.12088 +131.0729 1.413576 +131.0855 0.725953 +132.0807 38.779636 +133.0884 0.24037 +134.0963 2.285973 +141.0697 0.476982 +142.065 0.29807 +143.0729 2.665132 +144.0807 7.543618 +145.0761 0.926513 +145.0885 1.166116 +146.0963 4.096276 +147.0916 18.940499 +156.0806 0.601929 +157.0886 0.105515 +158.0963 6.401535 +159.0916 0.972399 +160.0994 1.992975 +165.0699 0.305981 +166.0777 0.599161 +167.0856 0.246798 +178.0776 1.857512 +179.0854 4.823514 +180.0806 0.375569 +181.101 2.318849 +191.0853 0.613242 +192.0804 0.269553 +192.0933 0.211568 +193.0885 16.696277 +194.0963 3.978691 +196.1119 3.659097 +202.0777 0.275803 +203.0854 0.26556 +204.0807 2.126037 +205.0885 1.791955 +206.0964 3.987131 +207.1043 1.984525 +208.112 100 +217.0885 0.36863 +217.1009 0.259681 +218.0963 2.567453 +219.1042 2.791583 +220.112 2.162385 +221.1072 0.381464 +222.1276 3.139052 +223.1229 0.832445 +232.1119 1.513136 +233.1197 0.119206 +234.1275 4.029091 +235.123 0.126839 +249.1385 5.652795 +251.1541 8.58611 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019656000006307295 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.2136 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +53.0022 0.497595 +55.0178 0.133323 +56.0494 0.141079 +57.0447 0.556883 +58.0287 0.369894 +58.0651 1.269124 +59.0491 1.385625 +67.9892 0.169567 +69.0335 0.12625 +71.0491 100 +81.0335 0.187195 +82.0652 0.233248 +86.06 2.244143 +99.0441 0.17755 +100.0756 1.214993 +112.0757 0.102674 +128.0706 0.67644 +133.0397 0.261113 +135.0552 0.167542 +146.0711 0.105837 +147.0553 0.912049 +147.0666 0.12173 +149.0709 0.869917 +156.1019 3.845188 +161.0823 0.158803 +162.0662 0.12395 +162.09 0.676097 +163.05 0.200064 +163.0978 0.148398 +173.0823 0.166778 +174.0661 0.394045 +174.0901 0.81315 +175.0501 0.490839 +175.0738 0.11782 +176.058 0.440891 +176.0695 0.114105 +177.0658 0.813873 +179.0815 0.250981 +186.0901 0.145951 +187.074 0.204064 +187.0975 0.110767 +188.1053 0.105996 +189.077 1.03919 +190.061 0.565548 +190.0847 1.170348 +191.0816 2.443225 +191.0927 5.540683 +201.0773 0.105491 +201.1133 0.178886 +202.0611 0.8944 +202.0847 0.406357 +202.121 0.313023 +203.0692 0.195461 +203.0927 1.639423 +204.0768 1.247353 +205.0722 0.941029 +205.0845 0.436217 +206.08 0.20633 +206.0925 0.524776 +215.093 0.117887 +216.1004 0.207492 +217.0721 0.395966 +217.1086 0.115185 +218.0802 0.237639 +218.0926 0.452784 +219.0877 31.99666 +220.0955 3.773432 +222.0871 0.156027 +229.1085 0.293064 +230.1164 0.142649 +231.0876 6.039607 +231.1239 0.609585 +232.0955 0.982417 +233.1033 0.534542 +234.111 0.384358 +235.1189 4.082348 +245.1034 0.49332 +247.1189 2.52865 +257.1029 0.231229 +258.1353 0.10819 +259.119 4.420685 +260.1267 0.115984 +261.1347 0.174913 +275.1503 0.180372 +286.1296 0.555077 + +# SampleName = Dibucaine +# InChI = InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) +# InChIKey = PUFQVTATUTYEAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04683199995270115 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.2333 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000001100000110001110000010110001001111111111110110011101001000011101111101111001011111111111000000000000000000000000000 +74.0964 0.450158 +100.1119 0.12209 +215.0815 0.277494 +271.1443 7.018483 +344.2334 100 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019656000006307295 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.2136 +# NumPeaks = 168 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +50.0151 0.159978 +51.0229 0.418778 +52.0182 0.119679 +53.0022 3.090444 +53.0386 0.775247 +53.9975 0.765758 +54.0339 0.194239 +55.0179 0.795406 +55.0542 0.436344 +56.0495 0.288192 +57.0447 9.875248 +58.0287 1.301733 +58.0651 2.209343 +59.0491 0.836491 +63.0229 1.122392 +64.0181 0.419236 +64.0307 0.149402 +65.0386 1.72536 +67.0416 0.381722 +67.9893 0.683241 +68.0494 0.394192 +69.0335 0.170747 +69.0446 0.121875 +70.0652 0.121891 +71.0491 100 +72.0807 0.13176 +77.0259 0.187272 +78.0338 1.754643 +79.0178 0.119966 +79.0416 1.047047 +80.0494 2.851041 +81.0335 0.716171 +82.0651 0.104698 +86.06 1.85857 +90.0338 3.059062 +91.0417 1.685064 +92.0257 0.122092 +92.0369 1.07181 +92.0495 2.153996 +93.0447 0.370026 +93.0572 0.115233 +94.0288 0.114676 +95.0364 0.103507 +95.0491 0.451151 +96.0444 0.432516 +101.0261 0.295274 +102.0339 0.311807 +103.0417 0.732681 +104.0368 0.45013 +104.0495 0.756518 +105.0447 12.609838 +106.0288 1.423049 +106.0525 3.964836 +107.0366 1.410491 +107.0604 1.593794 +108.0444 0.966573 +109.0522 0.362061 +110.06 0.494989 +111.044 0.47374 +115.0292 0.140692 +116.0368 0.182343 +117.0447 2.776325 +118.0287 0.444989 +118.0525 3.065027 +119.0365 0.968026 +119.0604 3.164005 +120.0081 1.274751 +120.0319 1.422354 +120.0444 4.407992 +121.0285 0.138855 +121.0396 0.644362 +129.0447 1.319372 +130.0398 0.563205 +130.0525 1.163459 +131.0243 0.3119 +131.0479 0.54154 +131.0603 0.923428 +132.0319 0.35012 +132.0444 0.150216 +132.0557 0.726573 +132.0687 0.26544 +133.0396 12.078493 +133.0633 0.616573 +134.0237 0.53715 +134.0474 4.364165 +134.0598 0.340309 +134.0712 0.484871 +135.0315 2.163468 +135.0553 7.301081 +136.0392 0.475118 +142.04 0.17619 +143.0476 0.149092 +144.0319 0.137505 +144.0556 1.152162 +145.0396 2.347329 +145.0635 0.921001 +146.0237 1.40684 +146.0474 0.541752 +146.0588 0.122058 +146.0714 0.651748 +147.0553 20.127984 +147.0664 4.414595 +148.0394 1.028182 +148.0631 0.340526 +148.0744 0.353239 +149.071 1.623756 +150.055 2.925691 +151.0504 0.189275 +156.0556 0.731489 +157.0396 0.156371 +158.0714 0.689396 +159.0427 0.495967 +159.0554 0.797877 +160.0505 3.172607 +161.0345 5.459383 +161.0582 1.070666 +161.0708 0.669454 +161.0819 0.849679 +162.0424 1.076159 +162.0662 1.84632 +162.0899 1.883737 +163.0501 2.192069 +163.0981 0.420714 +168.0555 0.110619 +172.0505 0.961006 +173.0346 2.364481 +173.0584 0.506429 +173.0822 2.015705 +174.0544 0.269535 +174.0663 1.630677 +174.09 1.22283 +175.0502 12.120434 +176.0693 1.297733 +176.082 0.111207 +177.0296 0.135296 +177.0659 2.336864 +177.0773 0.123256 +178.0614 0.570461 +185.0821 0.583129 +186.066 0.363648 +186.0903 0.130002 +187.0378 0.452644 +187.0499 0.738928 +187.0978 0.107488 +188.0455 4.462088 +189.0534 0.788487 +189.0665 0.965856 +189.077 2.322016 +190.0611 2.443312 +190.084 0.226105 +191.0451 1.51333 +191.0926 1.932782 +200.0451 0.143605 +201.077 0.466957 +202.0611 3.904502 +203.0927 0.990702 +204.0643 1.880764 +204.0758 0.714479 +206.056 0.885444 +206.0798 0.16658 +214.0611 0.155711 +217.0721 2.56578 +219.0877 7.36046 +229.0721 0.615647 +231.0877 3.137659 +235.0824 0.143239 +245.1033 0.141795 +247.0821 0.10432 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01772399997435059 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1918 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +72.0091 4.997518 +91.0553 100 +103.0553 4.250843 +118.0662 0.689989 +135.0451 0.258722 +147.0451 63.450289 +148.1132 0.336866 +150.1285 0.325535 +164.0717 60.179567 +166.1236 3.16384 +168.1393 84.392645 +180.1394 5.379379 +194.1549 1.588645 +196.134 0.282115 +255.1758 0.592243 +270.1862 2.564005 +272.2021 1.543884 +316.1917 8.228849 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028343999986191193 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.199 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +50.0036 24.552727 +55.0302 28.750568 +62.0037 2.957297 +63.0115 0.80639 +64.0067 4.085578 +64.0193 4.195104 +65.0146 46.467643 +65.9986 100 +66.0098 19.744419 +67.0302 12.926226 +68.0142 1.07995 +74.0037 4.147282 +76.0193 5.779163 +77.0146 2.578023 +77.9985 0.788324 +78.035 0.24961 +79.0302 0.206774 +81.0457 0.20996 +88.0067 0.208787 +88.0192 0.598756 +89.0145 15.849621 +89.9985 10.621255 +90.0097 14.247654 +90.0348 1.148243 +91.0302 2.523006 +92.0143 2.735469 +92.0253 0.880274 +93.0094 3.9304 +94.0299 0.223431 +103.0066 0.392334 +103.03 0.23612 +104.0016 0.25528 +104.038 0.276454 +105.0219 0.564678 +105.0332 0.194046 +105.0457 0.731763 +106.017 0.27708 +106.0285 0.275007 +106.041 0.155628 +107.0362 0.207204 +115.0304 1.155027 +116.0254 2.422043 +117.0095 2.804426 +118.0298 0.702827 +118.041 0.896208 +119.025 7.918457 +120.0088 0.24439 +120.02 0.162881 +129.0333 0.573144 +130.0172 2.963221 +131.0249 0.161532 +132.0327 0.846118 +133.0404 0.580788 +143.025 0.237899 +143.036 0.723805 +144.0204 14.260636 +145.0278 0.900294 +146.036 0.959789 +157.028 0.564424 +158.0358 0.245817 + +# SampleName = Memantine +# InChI = InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 +# InChIKey = BUGYDGFZZOZRHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011001001100100000010000010000100000000000100111100011010110101000000000000000000000000000 +53.0386 0.379483 +55.0543 2.268568 +57.0699 0.203052 +65.0386 1.165394 +67.0542 1.890284 +69.0699 4.843636 +77.0386 0.720073 +79.0542 7.919302 +81.0699 6.512955 +83.0855 1.330003 +91.0543 18.370169 +92.0621 0.424114 +93.07 14.733841 +95.0492 0.908386 +95.0856 7.439983 +105.07 9.774801 +106.0414 0.237936 +107.0855 100 +108.0934 0.138081 +109.0648 5.21256 +109.1012 0.392114 +119.0605 4.095807 +119.0855 0.711535 +121.1012 7.910231 +123.0806 0.156239 +135.1169 2.502409 +161.1323 0.127836 +163.1482 14.165841 + +# SampleName = Dihydrocodeine +# InChI = InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = RBOXVHNMENFORY-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1751 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110001101001010110011001001110110101110001111001000011100011111111011011111111111000000000000000000000000000 +58.0652 0.384322 +67.0543 0.223169 +83.0493 0.174726 +137.0598 1.285778 +143.0493 0.492357 +151.0756 0.156421 +157.0649 0.50908 +157.1012 0.203682 +158.0727 0.192453 +161.0596 0.739828 +163.0754 0.754047 +165.0698 0.17758 +167.0856 0.77197 +169.0647 0.346495 +171.0805 1.164937 +173.0963 1.00202 +175.0756 0.637431 +177.0911 0.393181 +179.0705 0.20842 +181.0649 0.581026 +183.0806 2.742868 +184.0885 0.230381 +185.06 0.233529 +185.0962 1.858414 +186.0678 0.309915 +187.0753 1.039318 +189.0912 2.806498 +192.1022 0.250904 +193.0647 0.208534 +194.0725 0.182145 +195.0805 5.133031 +196.0884 0.549511 +197.0961 0.4149 +198.0677 0.163997 +199.0754 15.108976 +199.1117 2.158457 +201.091 13.893524 +203.1065 0.335923 +209.0963 0.793004 +211.0755 1.04923 +212.0828 0.391107 +213.0911 3.342151 +215.1069 0.677694 +217.1105 0.176065 +217.1225 3.381568 +221.0964 0.461189 +225.0911 1.127008 +227.1068 11.242542 +229.0863 0.198734 +241.1225 0.514767 +243.1018 4.905894 +245.1174 15.407686 +253.1228 0.755588 +256.1095 0.155352 +269.1413 0.689066 +271.1328 0.265758 +274.1435 0.315979 +284.1647 1.675615 +287.1519 0.287157 +302.1752 100 + +# SampleName = Dihydrocodeine +# InChI = InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = RBOXVHNMENFORY-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1751 +# NumPeaks = 142 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110001101001010110011001001110110101110001111001000011100011111111011011111111111000000000000000000000000000 +57.0336 0.237772 +58.0652 1.379443 +67.0543 1.140191 +69.0335 0.111904 +70.0652 0.234338 +71.0492 0.848782 +79.0543 0.878426 +81.0699 0.259436 +82.065 0.108663 +83.0492 0.602767 +84.0808 0.178219 +91.0543 0.309669 +93.07 0.136781 +95.049 0.150621 +95.0855 0.2892 +96.0809 0.168935 +97.0649 0.13942 +103.0543 0.590053 +105.0699 0.491267 +107.0491 0.166509 +115.0541 1.227141 +117.07 0.155499 +121.0648 1.131396 +128.0619 1.355778 +129.0699 2.062481 +131.0491 1.212944 +131.0858 0.166268 +133.0644 0.161374 +137.0598 6.492051 +141.0699 2.973516 +142.0776 0.423969 +143.0492 2.71575 +143.0857 0.88317 +144.0572 0.568163 +145.0649 0.944802 +145.1011 0.16144 +146.0723 0.156185 +147.0806 0.762858 +151.0755 0.760291 +152.0619 0.926218 +153.0699 1.913712 +155.0493 0.261297 +155.0856 1.757366 +156.057 0.588193 +157.0649 4.839232 +157.1012 1.689063 +158.0727 6.33178 +159.0804 2.323653 +161.0598 7.741587 +161.0962 1.674802 +162.0675 0.230759 +163.0754 3.152653 +165.0699 4.326012 +166.0778 0.564372 +167.0856 10.923855 +168.0569 0.613958 +168.093 0.201595 +169.0649 3.362899 +169.0759 0.259389 +169.1016 0.956993 +170.0728 0.510612 +171.0805 19.373691 +172.0521 0.664075 +173.0962 11.978383 +174.0674 0.23172 +175.0755 3.754769 +176.0832 0.487963 +177.0699 3.498775 +177.0907 0.949776 +178.0777 0.586804 +179.0701 0.582978 +181.0649 4.323516 +181.1012 0.986802 +182.0724 0.707811 +183.0806 18.572741 +184.0519 0.291335 +184.0883 3.492975 +185.06 2.098175 +185.0962 8.909499 +186.0677 3.464678 +187.0754 7.562091 +188.083 0.185597 +189.0911 10.595309 +191.0856 0.197763 +192.1019 0.21385 +193.065 2.302214 +193.0737 0.175894 +193.1012 1.246185 +194.0727 1.856715 +195.0805 21.083479 +196.0885 5.126997 +197.0596 1.239339 +197.0965 2.207672 +198.0677 3.069551 +199.0754 100 +199.1116 8.453733 +200.0829 0.293735 +201.0909 49.762528 +202.0986 0.529017 +203.07 0.230348 +203.1063 1.122942 +204.1021 0.490521 +205.0764 0.138266 +209.0587 0.155027 +209.0962 2.520067 +210.104 0.208428 +211.0754 4.397462 +211.1122 0.221858 +212.0831 3.977516 +213.091 7.625368 +214.0624 0.847718 +214.099 0.692799 +215.1069 2.402146 +217.11 0.90297 +217.1223 4.932495 +219.1019 0.166644 +221.0965 1.111586 +222.1038 0.694451 +223.0756 0.186221 +223.1122 0.205769 +224.0836 0.173444 +225.0911 6.181022 +226.0986 0.259739 +227.1067 28.413589 +228.1022 0.284825 +229.0862 0.750161 +229.1221 0.229438 +238.0992 0.506546 +241.1224 0.785487 +243.1018 8.787757 +245.1174 17.142704 +252.1386 0.206797 +253.1224 1.446719 +256.1093 0.503184 +256.1334 0.152852 +268.1327 0.602537 +269.1412 2.290335 +271.133 0.446654 +274.1438 0.939246 +284.1647 2.399073 +287.1516 0.517141 +302.1752 44.284552 + +# SampleName = Hydrocodone +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 +# InChIKey = LLPOLZWFYMWNKH-CMKMFDCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019532000010258344 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 149 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110000001001010110001001001110110101110001111001000011000011111111011111111111111000000000000000000000000000 +55.0179 0.255624 +58.0288 0.19482 +58.0652 2.564534 +65.0385 0.417665 +67.0542 0.651056 +68.0496 0.158306 +70.0651 0.403081 +77.0384 0.306087 +79.0542 0.940149 +80.0495 0.293866 +82.0651 0.976607 +83.049 0.206225 +84.0807 1.243817 +86.06 0.294788 +91.0541 2.512234 +94.0411 0.23368 +94.0651 1.012942 +95.0491 0.802827 +96.0808 0.306302 +100.0758 0.248667 +102.0463 0.374508 +103.0542 2.313745 +104.0623 0.158376 +105.0699 0.700091 +106.0649 0.399854 +110.06 1.585379 +114.046 0.23161 +115.0542 32.572839 +116.0619 1.765779 +117.0697 1.11185 +118.065 0.292901 +120.0809 0.413316 +121.0648 0.160043 +122.0362 0.367599 +124.0754 0.205232 +126.046 0.208451 +127.054 2.090897 +128.062 83.106327 +129.0697 10.633693 +130.0777 0.350841 +131.0492 2.258831 +131.0856 0.417662 +132.057 0.748743 +133.0648 0.200514 +133.0886 0.293536 +134.0963 1.082842 +137.0597 2.255193 +139.0543 1.649025 +140.0619 1.643242 +141.0698 71.882739 +142.0412 1.084034 +142.0777 5.854883 +143.0491 2.111793 +143.0856 4.131371 +144.057 9.037698 +145.0648 5.614329 +146.0363 0.227814 +146.0601 0.202428 +146.0728 0.38522 +148.0757 0.679586 +151.0541 0.311609 +152.062 27.013518 +153.0698 67.059018 +154.0776 11.335654 +155.0491 10.319589 +155.06 4.938832 +155.0855 10.846985 +156.0569 32.346315 +157.0648 4.153185 +157.1013 0.274595 +158.0726 4.910412 +159.0438 1.342679 +159.0804 6.819728 +160.0518 0.259682 +161.0598 2.286419 +162.0914 1.025106 +164.0621 0.395037 +165.0698 29.585203 +166.0777 3.333501 +167.0856 2.573169 +168.0569 9.207544 +169.0648 15.213867 +169.0754 2.642125 +170.0362 10.409647 +170.0725 17.132583 +171.0803 100 +172.0519 2.468146 +172.0881 1.151788 +173.0594 0.381457 +173.0961 0.701076 +174.0672 0.366781 +175.0753 0.745087 +176.0618 0.364015 +177.07 0.809373 +178.0778 1.591232 +179.0602 0.707798 +179.0854 1.052467 +180.0567 1.879498 +181.0647 22.215064 +182.0726 9.271948 +183.044 31.603232 +183.0804 4.381732 +184.0519 14.500532 +184.0884 1.196651 +185.0597 31.825863 +185.096 5.736355 +186.0676 2.360477 +187.0755 2.326298 +188.0828 0.212609 +189.07 0.852805 +189.0906 0.247326 +190.0776 0.333278 +191.0853 0.818664 +193.0647 2.648598 +193.0754 0.404526 +194.0726 2.95707 +195.0804 2.778343 +196.0515 0.710725 +196.0762 0.29004 +196.0881 0.339798 +197.0597 6.302001 +197.0959 1.042434 +198.0674 23.439749 +199.0752 62.578714 +200.0832 1.076005 +201.0789 0.227318 +201.0907 0.32169 +202.0861 0.282486 +207.0805 0.326765 +208.052 0.983606 +208.0882 0.303422 +209.0597 1.066647 +209.0958 0.276665 +210.0677 2.074934 +210.0907 0.241168 +211.0754 1.327104 +212.0832 0.991688 +213.0909 6.716517 +214.0862 0.282965 +223.0753 0.711104 +225.0912 1.223473 +226.0618 0.396723 +226.0857 0.240375 +227.0704 0.259322 +228.0782 0.392951 +228.1017 1.081764 +240.1018 0.306983 +241.0855 1.620067 +256.133 0.200178 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03163200000244615 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.2602 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +65.0397 2.229541 +67.019 0.260779 +79.0554 1.758596 +82.0061 0.476032 +91.0554 2.242418 +92.0268 7.914249 +93.0345 0.419074 +95.0139 0.862291 +106.0425 38.293212 +107.0502 100 +108.0216 2.597692 +109.0295 0.796827 +117.071 0.432618 +119.0503 0.16115 +120.0217 0.510638 +120.0582 0.202459 +121.0296 37.400714 +123.0087 0.153357 +133.0658 0.282647 +135.0816 12.610912 +136.0165 0.65374 +137.0243 2.107118 +179.0714 0.609179 +379.2386 0.169714 + +# SampleName = Pioglitazone +# InChI = InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +# InChIKey = HYAFETHFCAUJAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.1122 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000001001010000111010001110000000100111111001111100011100001000011100111111001011111111111111000000000000000000000000000 +150.0144 0.110306 +284.1115 0.174048 +312.1065 2.181908 +355.1123 100 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1751 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +67.0542 0.110341 +91.0539 0.233227 +93.0698 2.206263 +124.1121 20.398725 +125.1199 0.146908 +142.1227 0.184752 +260.1645 0.847834 +290.175 100 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1751 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +50.0153 0.425092 +51.0229 0.274692 +53.0023 0.192165 +53.0387 1.355803 +56.0495 0.820113 +57.0573 1.883256 +58.0652 2.238802 +65.0386 9.356216 +67.0542 61.395382 +68.0495 16.827906 +69.0699 0.374133 +70.0651 10.476815 +77.0386 16.337403 +78.0464 1.072056 +79.0542 7.337681 +80.0495 1.473063 +81.0335 0.821228 +81.0574 1.274544 +81.0699 0.787752 +82.0651 18.143134 +83.073 7.057709 +86.06 0.418298 +91.0542 97.599666 +93.0699 100 +94.0651 5.407153 +95.0491 47.499082 +95.0729 3.780005 +95.0855 7.883246 +96.0808 9.211914 +97.0887 0.745596 +98.0965 7.473546 +102.0462 0.285071 +103.0543 47.416964 +105.0447 20.453556 +107.073 0.25084 +108.0808 3.617001 +109.0886 3.16157 +110.0963 0.312482 +121.0648 3.893225 +122.0964 1.157268 +124.1121 33.340246 +140.107 2.281764 +142.1228 11.878668 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1751 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +93.0698 0.134504 +124.112 1.196315 +290.175 100 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +63.0227 0.132225 +65.0386 0.240128 +115.0542 1.426883 +128.0621 5.632629 +139.0541 0.328871 +141.0699 6.31052 +150.0464 0.156649 +151.0542 2.044577 +152.0621 96.923655 +164.062 0.437567 +165.0699 100 +166.0777 24.582436 +167.0855 18.819139 +169.0648 4.301447 +179.0604 1.908596 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +88.0757 0.134833 +152.0621 2.378709 +165.07 4.162037 +166.0778 1.285688 +167.0855 100 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034747999990258904 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.0312 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +64.0192 1.949623 +65.0144 0.747118 +65.9985 0.33971 +79.0302 0.544497 +92.0254 46.455945 +107.0251 4.109584 +135.0312 100 + +# SampleName = Risperidone +# InChI = InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +# InChIKey = RAPZEAPATHNIPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019676000022172957 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.2191 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000001000010011000010001111010010111000010101111111001011011100011111110110111000010011000111101101011111011111111000000000000000000000000000 +50.0151 0.761402 +51.023 1.146925 +52.0182 0.740764 +53.0022 8.043545 +53.0386 10.829171 +53.9974 1.900932 +54.0339 10.524076 +55.0542 100 +56.0495 1.065608 +58.0651 0.242047 +63.0229 1.248801 +64.0307 0.826798 +65.0386 26.200332 +66.0339 0.857964 +66.0464 2.962378 +67.0178 8.116357 +67.0417 21.090074 +67.0542 6.373107 +68.0495 48.476035 +69.0335 15.600062 +70.0287 0.168014 +77.0385 0.754844 +78.0087 0.478564 +78.0338 1.744843 +79.0417 0.481718 +79.0542 2.285037 +80.0494 19.639917 +81.0336 0.832447 +81.0447 0.546052 +81.0573 1.994586 +82.0651 23.741383 +83.0293 0.1677 +89.0386 0.535428 +90.034 0.444697 +91.0418 2.570234 +91.0543 0.650989 +92.0495 1.756695 +93.0574 1.44988 +94.0288 1.055551 +94.0652 7.915636 +95.0491 2.577017 +95.0604 0.813147 +95.073 1.057916 +96.0443 0.899704 +97.0395 0.178715 +99.0917 0.257579 +103.0543 0.234792 +104.0494 1.620694 +105.0448 4.979672 +106.0526 0.840712 +106.0651 2.817997 +107.0604 2.209149 +107.073 2.448498 +108.0444 1.111328 +108.0808 0.262891 +110.0601 2.764882 +117.0572 1.165041 +118.0649 0.392116 +119.0604 1.012679 +120.0684 0.150347 +120.0808 0.266675 +121.076 2.962848 +122.084 0.538257 +123.0679 0.222837 +125.071 1.296495 +130.0656 0.861786 +131.0606 1.235071 +132.0681 0.980566 +132.0808 1.568053 +133.0447 0.444067 +133.0761 0.548538 +134.06 0.214799 +135.0552 1.868004 +147.0919 0.873905 +149.0709 2.003384 +150.0788 2.122168 +161.071 0.898383 +163.0865 0.415696 +175.0867 0.482429 +191.1179 0.239169 + +# SampleName = Risperidone +# InChI = InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +# InChIKey = RAPZEAPATHNIPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019676000022172957 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.2191 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000001000010011000010001111010010111000010101111111001011011100011111110110111000010011000111101101011111011111111000000000000000000000000000 +50.0151 2.754141 +51.023 5.868175 +52.0182 3.759398 +53.0022 18.207567 +53.0386 22.54465 +53.9975 4.442458 +54.0338 17.895917 +55.0542 100 +56.0131 0.218974 +56.0495 1.269697 +63.0229 4.287723 +64.0308 1.941608 +65.0386 34.420934 +66.0339 1.677219 +66.0464 4.097237 +67.0178 11.149232 +67.0417 29.633086 +67.0542 3.94035 +68.0257 2.351679 +68.0495 42.505577 +69.0083 1.247098 +69.0335 4.491389 +70.0285 0.214361 +77.0385 2.3977 +78.0087 0.524491 +78.0338 3.392471 +78.0464 0.869581 +79.0416 0.820684 +79.0542 2.420364 +80.0494 32.180946 +81.0336 0.864313 +81.0447 1.103413 +81.0573 1.901435 +82.0651 9.452479 +83.029 0.248295 +89.0386 0.785591 +90.0339 0.776641 +91.0416 1.383022 +91.0542 1.181089 +92.0494 2.540858 +93.0573 1.930073 +94.0288 0.455156 +94.0652 8.690829 +95.0491 5.983311 +95.0605 0.34749 +96.0444 3.018711 +103.0542 1.011219 +104.0495 2.557871 +105.0448 8.215885 +106.0524 0.410307 +106.0652 2.474177 +107.0603 1.461926 +107.0731 1.055444 +108.0441 0.380215 +110.0601 1.259346 +117.0573 1.605834 +118.0649 0.302251 +119.0606 0.941617 +121.0761 1.949377 +130.0651 1.620523 +131.0605 1.238947 +131.0728 0.249275 +132.0681 0.45588 +132.0808 0.353934 +133.0448 0.412909 +133.076 0.514055 +135.0554 0.530099 +147.0917 0.274941 +149.071 0.214309 +161.0708 0.342556 + +# SampleName = N-Nitrosodiphenylamine +# InChI = InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +# InChIKey = UBUCNCOMADRQHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +66.0464 4.801038 +77.0382 0.338737 +104.0494 3.197626 +167.0726 0.162373 +168.0808 5.733156 +169.0885 100 +199.0866 1.125725 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01772399997435059 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1918 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +72.0091 100 +91.0553 90.16884 +103.0554 14.523837 +116.0506 13.192733 +118.0663 36.016072 +119.0502 3.929045 +147.0451 32.912865 +148.1135 3.074286 +168.1392 4.577141 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +88.0758 0.137272 +128.0622 0.136888 +141.07 0.412875 +151.0541 0.511742 +152.0621 23.555197 +165.07 24.752805 +166.0778 9.486893 +167.0855 100 +169.0648 0.929748 +179.0603 0.415359 + +# SampleName = N-Nitrosopiperazine (NPAZ) +# InChI = InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2 +# InChIKey = CVTIZMOISGMZRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0818 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000110100010000100100010101010000001100001111110100011100100011000100001101101011010010111000000000000000000000000000 +56.0495 14.870158 +57.0447 2.552644 +57.0573 3.6131 +58.0652 3.6131 +60.0444 0.29667 +68.0495 0.28898 +70.0652 2.655506 +74.06 0.240926 +84.0444 0.257809 +85.076 100 +86.0838 37.25863 +88.0757 1.562905 +116.0819 7.119795 + +# SampleName = Efavirenz +# InChI = InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 +# InChIKey = XPOQHMRABVBWPR-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014867999993839476 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0201 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000010000110000000000000000001000000000000001000000001000000000001000000001000000000110010101110010100001111101001100000011010100011101001010011111011111000000000000000000000000000 +65.0397 1.995413 +68.9958 100 +90.0349 0.500907 +91.0189 0.335456 +108.0255 0.128547 +116.0143 0.486123 +120.9907 0.444878 +123.9962 0.101737 +138.0348 0.216061 +147.996 0.254263 +151.9909 0.954343 +152.0505 0.46601 +162.0351 0.344969 +164.0508 0.600144 +166.0297 0.521514 +170.0609 0.465049 +174.0114 0.135177 +174.0349 0.428605 +179.0377 0.111534 +180.0457 0.82447 +188.9986 0.105625 +190.0301 0.262107 +194.0409 0.135131 +198.0117 0.995073 +198.0563 0.110259 +199.0198 0.266384 +200.0273 0.840272 +202.0067 1.122382 +206.0223 1.106592 +208.0405 1.92481 +210.0114 0.446923 +215.0145 0.830169 +216.0222 0.706471 +218.0012 0.394997 +221.9928 3.426963 +226.0068 0.821823 +241.9991 1.496778 +244.0171 1.155107 +246.0126 0.250902 +249.0157 0.112517 +250.0239 0.272008 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1958 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +81.0699 0.108335 +91.0542 0.121002 +93.0699 0.215294 +105.0698 0.171777 +107.049 0.277857 +107.0856 0.284964 +119.0854 0.208825 +120.0809 0.188611 +131.0856 0.117856 +132.0808 0.306567 +133.0648 0.558001 +133.1011 0.178954 +134.0964 0.546894 +135.0804 1.991443 +141.0698 0.102047 +143.0857 0.227828 +145.1012 0.108137 +146.0964 0.205216 +147.0804 0.279887 +148.1121 0.338476 +149.0961 0.165641 +157.0648 0.290198 +158.0965 0.246367 +159.0805 3.011647 +161.0961 3.812187 +162.1037 0.119214 +172.1121 0.114712 +173.0961 0.318918 +175.112 0.191415 +176.1071 0.310333 +184.112 0.191649 +195.1169 0.10699 +211.1122 0.167194 +211.1478 0.152982 +213.1274 0.121086 +225.127 0.127712 +229.159 0.176234 +235.1481 0.296353 +242.1547 0.176304 +251.1427 0.228064 +252.1746 0.106539 +253.1587 1.276052 +254.1537 0.123196 +254.1666 0.188465 +266.1542 0.115051 +267.1744 0.191616 +269.154 0.253317 +271.1693 0.733535 +276.1756 0.224153 +277.1587 0.176345 +294.1854 4.980417 +295.1697 0.10898 +312.1958 100 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04490000003443129 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.1928 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +55.018 0.190756 +70.0652 0.712639 +79.0543 0.192301 +82.0652 0.357396 +98.0601 8.383841 +107.0493 0.708411 +123.0918 0.182687 +124.0758 2.269096 +135.0441 4.3046 +141.1018 0.167391 +163.0392 0.590708 +203.0928 0.466745 +204.077 0.261308 +205.0718 0.410413 +206.0813 1.080434 +217.0724 0.18966 +219.0875 0.229215 +220.0958 1.654715 +221.1036 8.013301 +222.0873 0.380528 +231.0877 2.571796 +232.0958 2.894317 +233.1036 4.508823 +234.1118 0.119029 +245.1035 1.575265 +246.1115 0.289975 +247.1193 47.505805 +257.1037 0.212083 +259.119 0.507336 +271.1189 0.265192 +273.1347 1.097242 +274.1299 0.905634 +275.1146 0.672838 +275.1375 0.214881 +282.1354 0.261162 +288.1459 4.655511 +290.1614 24.816215 +300.1457 0.93026 +301.1299 3.724689 +302.1619 0.475407 +310.1302 1.876704 +311.1381 0.767945 +314.1611 0.206843 +324.1452 0.35378 +326.1615 7.593124 +328.1408 2.424755 +329.1486 2.137225 +344.1721 100 +408.1674 0.269576 +434.1831 0.172653 +436.1619 1.952627 +437.1692 0.733548 +452.1932 15.554355 + +# SampleName = N-Nitrosodiphenylamine +# InChI = InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +# InChIKey = UBUCNCOMADRQHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +51.0228 0.104953 +53.0022 0.110752 +53.0386 0.546088 +65.0386 4.027187 +66.0464 100 +77.0385 0.644857 +91.0416 0.416004 +95.0491 4.619148 +104.0494 11.357454 +105.0447 1.159052 +141.0698 0.286887 +142.0777 0.281976 +143.0729 0.530405 +154.0651 0.440677 +167.0729 2.94533 +168.0807 20.716293 +169.0886 2.258701 + +# SampleName = N-Nitrosodiphenylamine +# InChI = InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +# InChIKey = UBUCNCOMADRQHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +50.0151 0.234213 +51.0229 0.381579 +53.0022 0.249967 +53.0386 1.096684 +65.0386 8.360422 +66.0464 100 +77.0385 1.432414 +81.0334 0.154139 +91.0416 0.364302 +95.0491 8.841217 +104.0494 4.962613 +105.0447 2.543267 +117.0573 0.122974 +141.0698 0.629993 +142.0778 0.10144 +143.0729 0.340508 +154.0651 0.233427 +167.073 7.93331 +168.0808 11.882964 +169.0886 0.243996 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +50.0151 3.375412 +51.0229 3.15983 +52.0307 0.580229 +53.0022 1.322594 +53.0386 1.637245 +61.0072 1.769102 +62.0151 6.106645 +63.0229 26.922632 +65.0386 23.017851 +67.9893 0.25571 +74.0151 7.65566 +75.0229 5.385194 +76.0307 12.423249 +77.0385 3.082637 +78.0464 18.208267 +81.0336 0.329583 +86.0151 2.924879 +87.0229 6.836938 +89.0386 35.3722 +91.0543 9.00041 +95.0492 6.914505 +98.0152 3.253571 +99.023 2.418562 +100.0307 2.348228 +101.0384 0.201291 +102.0464 36.456891 +103.0542 0.307923 +105.0448 3.827765 +113.0386 6.087591 +114.0464 0.96103 +115.0543 93.668997 +119.0492 0.271338 +125.0386 4.066102 +126.0465 34.171172 +127.0542 6.233027 +128.0621 19.199826 +129.0447 1.402443 +137.0386 1.540747 +138.0464 1.909756 +139.0543 41.952702 +140.0621 0.829432 +141.0699 1.702075 +145.0648 1.802129 +149.0385 0.922321 +150.0465 30.243529 +151.0543 10.098835 +152.0621 35.23468 +155.0605 4.717594 +162.0466 1.435026 +163.0543 58.725193 +164.0621 37.891073 +165.0699 100 +168.057 14.031472 +169.0648 29.724646 +179.0605 9.038439 +196.0521 4.85162 + +# SampleName = 2-Aminobenzothiazole +# InChI = InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) +# InChIKey = UHGULLIUJBCTEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000100010000000000010000000000000001011001010000100000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +109.0105 0.142935 +124.0215 0.20526 +151.0325 100 + +# SampleName = Risperidone +# InChI = InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = NZCJCBZLNHDNCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.107 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000000100100010010100000001000001000001000101001011010111111000000000000000000000000000 +65.0385 0.805523 +70.0651 0.363912 +84.0444 2.887945 +91.0542 100 +117.0697 0.11576 +133.0885 0.135286 +136.1121 0.148294 +148.1121 0.123723 +176.107 0.327891 + +# SampleName = N-Nitrosomethylaniline +# InChI = InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3 +# InChIKey = MAXCWSIJKVASQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000001100000001000000000100001010010100000100101000000101000101000001010111111000000000000000000000000000 +50.0151 0.220917 +51.0229 0.293509 +53.0386 1.366212 +55.0178 0.108989 +59.024 0.295096 +65.0386 2.322251 +66.0464 100 +77.0385 2.276083 +79.0542 0.145373 +80.062 0.254391 +81.0335 0.202847 +91.0542 0.106888 +92.0495 0.64631 +95.0491 11.299813 +105.0448 3.29022 +106.0651 1.025386 +107.073 7.774717 +137.071 1.207481 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.1019 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +81.0699 0.118116 +91.0541 1.914292 +93.0698 0.103738 +107.0488 0.213607 +109.0647 2.841261 +117.0572 0.140849 +119.049 2.045866 +121.0647 0.800982 +122.0965 0.173811 +132.0807 0.28562 +135.0678 1.929674 +150.0915 100 +168.1018 2.857201 + +# SampleName = Orphenadrine +# InChI = InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 +# InChIKey = QVYRGXJJSLMXQH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999999519554 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1852 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001001001101111011011110111111000000000000000000000000000 +50.0151 6.775251 +51.0229 10.14182 +53.0386 2.90282 +55.0179 0.11965 +62.0151 3.902698 +63.0229 17.868839 +65.0386 13.769584 +74.015 1.803809 +75.0229 2.38262 +76.0307 2.009696 +77.0385 6.948721 +78.0464 4.178983 +79.0541 0.114826 +81.0336 0.216469 +86.015 1.364637 +87.0229 3.744802 +88.0308 0.461704 +89.0386 24.157463 +91.0542 7.202524 +94.0414 0.183136 +95.0491 9.710326 +102.0464 5.610434 +103.0542 1.923514 +105.0447 5.676671 +113.0386 3.98022 +114.0463 0.56811 +115.0542 90.579213 +125.0386 0.398851 +126.0464 5.656098 +127.0542 1.028681 +128.0621 5.058461 +137.0387 0.970527 +138.0464 1.760984 +139.0542 47.152403 +140.062 1.138708 +141.0697 1.181878 +145.0647 0.550863 +150.0464 4.589777 +151.0541 2.439437 +152.0621 15.461263 +153.0697 0.194191 +155.0602 1.013857 +162.0462 1.564941 +163.0542 54.638495 +164.062 41.892595 +165.0699 100 +168.057 17.080987 +169.0648 7.910589 +176.062 10.549277 +177.0699 4.076177 +178.0777 6.351673 +179.0605 2.363081 +196.0519 5.740771 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.1019 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +81.0698 0.132307 +91.0542 1.815079 +107.0488 0.245357 +109.0647 2.819287 +117.0573 0.187002 +119.0491 1.920627 +121.0647 0.72739 +122.0962 0.179105 +132.0808 0.273674 +135.0678 1.873857 +150.0915 100 +168.1018 2.913375 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.1019 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +57.0573 0.403038 +65.0385 0.157927 +79.0542 0.191656 +81.0699 1.16926 +91.0542 13.415632 +93.0698 0.648224 +94.0412 0.208437 +95.0491 0.167439 +103.0542 0.201743 +105.0699 0.442128 +107.0491 1.235094 +107.0729 0.131938 +108.0569 0.183943 +108.0807 0.243275 +109.0648 16.378608 +117.0572 1.219097 +118.0651 0.290124 +119.0491 8.301234 +120.0443 0.136909 +121.0647 4.064393 +122.0964 0.813595 +132.0808 1.496876 +133.0647 0.131089 +134.0599 0.539484 +135.0678 13.062896 +149.0838 0.149665 +150.0914 100 +168.1018 0.194446 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.1019 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +56.0496 0.508823 +57.0573 2.657949 +65.0385 1.041234 +77.0385 0.6425 +79.0542 1.713806 +80.0495 0.16311 +80.0621 0.105563 +81.0698 9.974812 +82.0652 0.148836 +89.0383 0.155255 +91.0542 77.496909 +93.0698 4.296911 +94.0413 2.151386 +94.065 0.431847 +95.0491 1.588014 +103.0542 2.377642 +105.0448 0.595654 +105.0698 1.567669 +106.0652 0.847088 +107.0491 13.62181 +107.0729 1.524882 +108.057 2.284451 +108.0808 0.913367 +109.0648 59.92155 +115.0542 0.156961 +117.0572 7.2778 +118.0413 1.317924 +118.0651 3.786125 +119.0491 19.814 +120.0444 1.765807 +121.0647 12.004211 +122.0599 0.199456 +122.0963 2.517825 +130.0651 0.461318 +131.0729 0.224603 +132.0807 4.781598 +133.0649 0.160754 +133.0886 0.790102 +134.06 6.506112 +135.0678 69.283895 +148.0755 0.247372 +149.0835 0.808198 +150.0913 100 + +# SampleName = Normianserin +# InChI = InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2 +# InChIKey = ZBILSSSEXRZGKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1543 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100100110000100000010110011000001100000101110010011000001011000101101101101011010011101000000000000000000000000000 +118.0649 0.424004 +120.0807 0.195347 +132.0806 0.300595 +134.0963 0.200922 +144.0806 0.133637 +147.0915 0.15269 +208.1121 1.977543 +234.1278 0.31643 +249.1383 0.233531 +251.154 100 + +# SampleName = Carisoprodol +# InChI = InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) +# InChIKey = OFZCIYFFPZCNJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1809 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001000000000011000000000000000101110101111110001001001010000001111100011010101011111110010000000000000000000000000000 +55.0543 1.13314 +59.0492 2.241172 +62.0237 89.693288 +69.0699 6.413624 +71.0856 1.229026 +73.0648 1.775199 +86.0602 0.726749 +97.1013 100 +104.0707 9.012388 +115.1118 22.745689 +133.1225 0.751088 +158.1177 31.927551 +176.1283 22.766915 +200.1646 21.054948 + +# SampleName = Carisoprodol +# InChI = InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) +# InChIKey = OFZCIYFFPZCNJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1809 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001000000000011000000000000000101110101111110001001001010000001111100011010101011111110010000000000000000000000000000 +53.0387 0.651159 +55.0543 2.339232 +59.0493 4.690497 +62.0237 100 +67.0542 0.170825 +69.0699 15.418687 +71.0856 2.390091 +73.0649 1.95223 +86.0601 1.395107 +97.1013 72.483213 +104.0707 10.374819 +115.1118 8.373108 +158.1178 6.694214 +176.1284 0.664459 +200.1647 3.340655 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01636800004689576 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.2748 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +86.0963 0.743307 +162.1277 7.50496 +230.1902 4.841954 +292.1543 2.114652 +453.2747 100 + +# SampleName = Tilidine +# InChI = InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17?/m1/s1 +# InChIKey = WDEFBBTXULIOBB-LDCVWXEPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1802 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010100000000110000001000101000000001100101000100011001010000100001001001101111001111111111111000000000000000000000000000 +67.0542 0.145184 +73.0284 0.193416 +77.0384 0.624098 +79.0542 2.643778 +83.0491 0.327045 +91.0542 5.235199 +95.0491 0.525539 +98.0963 0.14874 +103.0542 0.25427 +105.0335 0.991246 +105.0699 0.170892 +107.0491 0.190125 +111.0805 0.348063 +115.0542 0.423465 +117.0697 0.157538 +119.0855 2.059309 +123.044 0.605148 +128.062 0.363612 +129.0698 3.313776 +135.0444 0.184938 +135.0804 0.13252 +141.0699 0.232286 +142.0778 0.104602 +143.0854 0.565784 +145.1012 0.217037 +151.0753 0.130725 +153.07 1.135101 +154.0782 0.509671 +155.0856 100 +156.0932 1.247136 +157.101 1.402629 +165.0699 0.509702 +173.0598 1.074409 +173.096 0.825233 +183.0804 2.259905 +201.091 0.49194 +201.1268 0.172417 +229.1223 0.121751 + +# SampleName = Tilidine +# InChI = InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17?/m1/s1 +# InChIKey = WDEFBBTXULIOBB-LDCVWXEPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1802 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010100000000110000001000101000000001100101000100011001010000100001001001101111001111111111111000000000000000000000000000 +65.0386 0.181488 +67.0542 0.427652 +73.0283 0.215142 +77.0383 1.282575 +78.0464 0.123404 +79.0542 3.890981 +83.0491 0.989823 +91.0542 11.097581 +95.0491 3.02271 +97.0284 0.142041 +103.0543 0.567075 +105.0335 1.788311 +105.0447 1.084462 +105.0698 0.329072 +107.0491 0.395432 +111.0804 0.175274 +115.0542 2.027465 +117.0697 0.569064 +119.0855 2.725149 +123.0441 0.415695 +128.062 1.619796 +129.0698 7.287724 +131.0856 0.142408 +133.0648 0.141385 +135.0442 0.304864 +141.0697 0.863804 +142.0777 0.431159 +143.0855 0.581334 +145.0648 0.361749 +145.1012 0.197707 +152.0616 0.167486 +153.07 8.373991 +154.0778 3.452407 +155.0855 100 +156.0932 1.698301 +157.101 0.473209 +165.0699 0.992967 +173.0598 0.391135 +173.096 0.227883 +183.0805 0.691704 + +# SampleName = Normianserin +# InChI = InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2 +# InChIKey = ZBILSSSEXRZGKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1543 +# NumPeaks = 129 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100100110000100000010110011000001100000101110010011000001011000101101101101011010011101000000000000000000000000000 +50.0151 9.288828 +51.0229 10.715715 +53.0022 0.757438 +53.0386 10.368329 +54.0338 0.528917 +56.0494 1.110793 +61.0072 0.136098 +62.0151 0.744772 +63.0229 7.530434 +64.0307 0.802146 +65.0385 70.073088 +66.0464 4.511632 +67.0416 0.277692 +67.0541 0.290782 +68.0494 0.127455 +71.0603 1.79399 +74.0149 0.174425 +75.0228 1.473882 +76.0306 0.284826 +77.0385 25.570689 +78.0338 0.545983 +78.0463 6.184259 +79.0542 9.16935 +80.0494 1.206553 +81.0335 1.355288 +83.0603 0.642882 +87.0227 0.185161 +89.0385 36.986107 +90.0464 18.338816 +91.0542 100 +92.0494 2.479443 +93.0573 6.535148 +94.0412 0.475002 +94.065 0.246205 +95.0491 42.54423 +96.0443 0.542414 +101.0386 0.485246 +102.0464 3.420947 +103.0542 18.637813 +104.0494 3.392381 +104.0621 0.460618 +105.0447 22.11075 +105.0698 4.315423 +106.0651 3.805339 +109.0648 0.153465 +113.0384 0.225012 +115.0542 53.159614 +116.0494 3.40798 +116.0619 2.369898 +117.0572 27.431955 +118.065 11.747272 +119.0493 0.115927 +119.0605 0.115118 +119.073 0.540132 +120.0806 0.639567 +126.0464 1.149144 +127.0542 1.16636 +128.0495 2.574636 +128.062 8.893255 +129.0446 1.328845 +129.0572 0.519141 +129.0697 0.487279 +130.0651 16.965542 +131.0604 1.802392 +131.0729 0.733587 +132.0683 0.444438 +132.0805 0.893533 +134.0601 0.179972 +139.0541 2.304697 +140.0496 1.162266 +140.0619 0.240579 +141.0571 0.257397 +141.0696 0.742352 +142.0651 1.04256 +143.0731 0.922862 +144.0807 0.771345 +145.0647 1.053397 +145.0759 0.167889 +146.06 1.018953 +150.0461 0.977724 +151.0541 1.548385 +152.062 12.68641 +153.0573 0.266469 +153.0698 1.023241 +154.065 0.47334 +155.0604 1.616157 +156.0805 0.270045 +163.0541 1.676468 +164.062 3.419621 +165.0699 43.124358 +166.0651 1.270488 +166.0776 0.69257 +167.0728 1.899417 +168.0569 1.101747 +169.0647 4.053631 +175.0542 0.135888 +176.062 10.408524 +177.0572 0.806718 +177.0698 5.825809 +178.0663 1.194498 +178.0776 16.961102 +179.0605 1.213985 +179.0728 0.974241 +179.0856 0.754573 +180.0806 1.609527 +189.0698 6.015296 +190.065 2.676489 +190.0779 0.456243 +191.0728 5.211381 +191.0856 0.663477 +192.0807 4.364478 +193.0885 3.499663 +200.0618 0.437054 +201.057 0.196593 +201.0697 0.170416 +202.0775 1.268486 +203.0727 1.054214 +203.0862 0.140457 +204.0808 6.43216 +205.0755 0.152336 +205.0887 0.442036 +206.0966 1.695727 +214.0647 0.121389 +215.0725 0.172166 +216.0808 5.145376 +217.0885 3.704431 +218.0841 0.282246 +218.0962 0.261511 +219.0916 0.556101 + +# SampleName = Propoxyphene +# InChI = InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 +# InChIKey = XLMALTXPSGQGBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0051679999728548864 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2271 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000100100000000000101110000011011011001000001001001100111011111111111111000000000000000000000000000 +50.0151 0.356588 +51.023 1.513257 +53.0022 0.411644 +53.0386 0.658069 +56.0495 5.029214 +57.0573 0.770001 +58.0652 100 +62.0151 0.132981 +63.0229 0.724666 +65.0386 9.009145 +72.0809 0.117209 +75.023 0.106116 +77.0386 0.965538 +78.0465 1.493569 +79.0542 0.213189 +89.0387 0.170243 +91.0543 7.535701 +95.0492 2.363243 +102.0464 2.178256 +103.0543 0.561217 +105.0448 1.286848 +115.0543 2.062692 +126.0466 0.521914 +127.0544 0.76459 +128.0621 6.936451 +141.0704 0.159226 +145.0651 0.154965 +152.0623 0.520778 +155.0604 0.940953 +165.0701 1.078053 +169.065 0.134922 +176.0622 0.412183 +178.0783 0.408888 +189.0704 0.492714 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03163200000244615 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.2602 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +65.0397 0.480444 +79.0554 0.37968 +82.0059 0.292016 +83.0504 0.164249 +91.0554 1.993691 +92.0268 4.602721 +93.0346 1.555921 +95.0139 0.508305 +106.0425 24.486371 +107.0503 100 +108.0216 1.495406 +109.0294 0.667244 +111.0454 0.122665 +117.0709 0.463288 +119.0503 0.165999 +120.0214 0.291475 +121.0296 21.204697 +133.066 0.230626 +134.0373 0.136721 +135.0816 65.337954 +136.0163 0.340698 +137.0243 1.150733 +137.0607 0.133303 +150.0324 0.14619 +161.0609 0.126736 +179.0714 3.228206 +379.2393 20.094317 + +# SampleName = Normianserin +# InChI = InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2 +# InChIKey = ZBILSSSEXRZGKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1543 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000100100110000100000010110011000001100000101110010011000001011000101101101101011010011101000000000000000000000000000 +50.0151 22.222661 +51.0229 31.86401 +53.0022 3.118937 +53.0386 10.772533 +54.0338 0.652927 +55.0178 0.956573 +56.0495 0.899379 +61.0072 0.959049 +62.0151 3.901182 +63.0229 25.324675 +64.0307 2.336666 +65.0386 100 +66.0464 5.526485 +67.0416 0.937982 +67.0542 0.356123 +71.0603 0.738158 +74.015 1.652856 +75.0228 5.26598 +76.0306 1.620485 +77.0385 29.355968 +78.0337 1.183569 +78.0464 8.801635 +79.0542 5.621288 +80.0494 1.030684 +81.0335 1.349478 +83.0603 0.316023 +87.0229 1.01731 +89.0386 67.798401 +90.0464 19.14964 +91.0542 68.384805 +92.0494 2.118665 +93.0573 4.038829 +94.0412 0.894178 +95.0491 45.404186 +96.0443 0.933429 +101.0385 0.708237 +102.0464 7.294494 +103.0542 13.336098 +104.0494 3.084086 +105.0447 22.773313 +105.0699 1.212229 +106.0651 1.632635 +109.065 0.180292 +113.0386 0.936778 +114.0463 0.276352 +115.0542 56.135239 +116.0494 1.907794 +116.0619 0.749194 +117.0572 14.618578 +118.0651 5.283321 +119.049 0.365921 +126.0464 4.112379 +127.0541 1.873845 +128.0494 1.819826 +128.062 9.179335 +129.0446 1.482753 +129.0571 0.242198 +130.0651 9.424211 +131.0605 1.918365 +139.0542 9.844459 +140.0495 2.173042 +140.062 0.34004 +141.0571 0.70207 +141.0698 0.410392 +142.065 0.413214 +143.0728 0.331934 +144.0804 0.172598 +145.0646 1.031081 +146.06 0.611017 +150.0464 7.116757 +151.0543 3.142162 +152.062 17.7238 +153.0569 0.222189 +153.0698 0.328594 +154.0651 0.379769 +155.0603 2.107127 +163.0542 10.0957 +164.062 8.460803 +165.0699 34.722553 +166.0651 1.686007 +167.0728 0.719917 +168.0568 3.209432 +169.0648 10.577517 +175.0545 0.352901 +176.062 18.590619 +177.0579 1.435404 +177.0699 5.065698 +178.0649 1.085769 +178.0777 9.411943 +179.0604 2.812841 +179.0728 0.276171 +180.0807 0.730178 +187.054 1.41847 +188.062 1.092023 +189.0699 7.919848 +190.0651 6.044174 +191.0729 4.063668 +192.0805 1.001918 +196.0521 1.227799 +200.062 1.085284 +201.0573 0.321355 +201.0691 0.191823 +202.0776 1.127754 +203.0726 1.719551 +204.0808 4.891244 +205.0758 0.231816 +214.065 1.478654 +215.0728 0.921259 +216.0807 4.069375 +217.0883 0.822467 +218.0844 0.205974 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1648 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +56.0495 3.833272 +57.0573 1.312179 +58.0525 0.882277 +58.0651 3.516706 +65.0385 0.100776 +66.0463 0.104894 +70.0651 22.435708 +71.0603 3.77004 +71.0729 10.066844 +72.0807 81.222533 +74.06 2.739016 +79.0542 0.107439 +83.0604 0.136466 +85.076 2.753083 +88.0757 0.39783 +89.0386 0.316541 +90.0464 1.861779 +91.0542 3.194325 +92.0494 0.286405 +95.049 0.122964 +103.0541 0.780536 +104.0495 0.859452 +104.0621 0.306598 +105.0699 0.465607 +106.0652 0.49693 +115.0542 13.26863 +116.0494 1.049777 +117.0572 0.619873 +117.0698 8.07032 +118.0651 4.099816 +120.0809 0.308513 +128.0494 0.383381 +128.0618 0.125086 +129.0698 0.728522 +130.0651 1.75348 +131.0729 0.289686 +132.0807 0.9814 +142.0652 0.440581 +143.073 1.815655 +144.0807 5.696847 +145.0759 0.102578 +145.0886 0.688166 +146.0598 0.1371 +146.0965 0.335466 +152.0619 0.545674 +153.0701 0.100464 +154.065 0.110079 +155.0603 0.106452 +157.0884 0.257688 +158.0964 9.934815 +165.0698 6.115097 +166.0777 3.179619 +167.0729 1.038381 +167.0854 0.499046 +170.0963 0.173142 +171.0916 0.416222 +177.0573 0.108464 +177.07 0.146757 +178.0776 19.131488 +179.0855 13.977027 +180.0807 0.17172 +180.0934 0.152995 +185.1072 0.145073 +190.065 1.285608 +190.0778 0.2988 +191.0855 21.959651 +192.0807 26.174748 +193.0886 100 +194.0965 1.762993 +202.0777 1.017551 +203.0854 4.107489 +204.0808 5.36197 +204.0932 0.604711 +205.0886 4.193857 +206.0965 4.397351 +207.104 1.224773 +208.112 3.44526 +209.0833 0.172342 +215.0856 0.100478 +216.0807 0.179442 +217.0886 3.195026 +218.0964 5.668019 +219.0917 2.010579 +219.1042 2.337268 +220.1121 67.627203 +221.1197 0.133393 +222.1277 0.169653 +230.0962 0.686667 +231.1042 0.734647 +232.1004 0.193627 +232.1118 1.72563 +233.1073 5.740943 +234.1277 0.1156 +235.1228 1.560206 +246.115 0.166442 +247.1229 5.915561 +248.1307 6.773957 +249.1385 6.04879 +261.1382 0.883101 +262.1465 0.441647 +263.1543 2.15697 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03163200000244615 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.2602 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +91.0553 0.930201 +92.0267 0.593566 +93.0346 0.268155 +105.0346 0.101706 +106.0423 3.236634 +107.0502 15.977425 +108.0215 0.169434 +117.0709 0.103061 +121.0295 2.488476 +134.0371 0.175639 +135.0816 100 +137.0242 0.115994 +137.0604 0.182217 +179.0714 4.96668 +363.2451 0.129163 +379.2393 62.070256 +407.2704 3.425087 +423.2291 0.35676 + +# SampleName = Tetrazepam +# InChI = InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3 +# InChIKey = IQWYAQCHYZHJOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016843999958382483 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1102 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000010000000000001101110000101000011010001110101010011100011111110000111001011011000111101101001111010111111000000000000000000000000000 +81.0698 0.319105 +95.0853 0.140213 +109.0647 0.219414 +182.0366 0.331982 +197.1193 0.169736 +225.102 0.26711 +225.1384 0.602518 +226.1464 0.269158 +230.0725 0.120017 +232.0887 0.965143 +235.063 0.222767 +253.1333 1.857058 +254.1412 2.384054 +261.0788 0.289873 +261.1151 1.471037 +289.1098 100 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1648 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +56.0494 3.287445 +57.0573 1.44348 +58.0525 1.150278 +58.0651 4.118218 +69.0572 0.253008 +70.0651 30.471848 +71.0603 5.472436 +71.0729 17.565339 +72.0807 100 +73.076 0.293656 +74.06 4.143062 +83.0602 0.126158 +85.076 4.745592 +86.0837 1.230301 +88.0757 0.97927 +91.0542 1.46814 +103.0542 0.350179 +104.0495 0.287658 +105.0699 0.324519 +106.0651 0.365022 +115.0542 6.86704 +116.0494 0.327595 +117.0698 4.971948 +118.065 3.445008 +120.0807 0.146049 +129.0698 0.643665 +130.065 0.672481 +131.0731 0.244586 +132.0808 0.505193 +142.0652 0.157638 +143.0728 0.676533 +144.0807 6.782906 +145.0761 0.108179 +145.0885 0.796088 +146.0965 0.385169 +157.0885 0.122775 +158.0964 24.735348 +165.0697 0.875074 +166.0779 0.698017 +167.0727 0.116969 +167.0857 0.711226 +170.0964 0.436281 +171.0915 0.277553 +178.0776 7.469956 +179.0854 14.471246 +180.0934 0.528224 +186.1153 0.132459 +189.0696 0.101303 +190.0649 0.272969 +191.0854 29.067067 +192.0806 14.586369 +192.0932 1.250166 +193.0885 83.383024 +194.0965 2.026678 +202.0775 0.293655 +203.0854 2.465973 +204.0805 2.368316 +204.0931 0.280026 +205.0886 3.122738 +206.0964 3.612118 +207.1041 2.291055 +208.112 8.783555 +209.0837 0.144742 +210.0914 0.106236 +217.0885 1.783722 +218.0963 4.462219 +219.092 0.719598 +219.1042 1.286734 +220.112 87.007873 +221.1199 1.918652 +222.1279 0.496395 +224.1068 0.260558 +230.0962 0.135174 +231.1043 0.250657 +232.1119 2.637312 +233.1073 2.677157 +233.1191 0.249213 +234.1274 0.832712 +235.1229 3.322784 +246.1159 0.139132 +247.1228 3.838695 +248.1307 17.512245 +249.1385 9.089177 +261.1384 1.744341 +262.1464 1.274827 +263.1541 17.61683 +264.1623 0.983096 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01636800004689576 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.2748 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +50.0151 9.887898 +51.023 7.082732 +52.0181 0.202062 +53.0022 3.683104 +53.0386 16.231242 +53.9975 1.065738 +54.0339 0.259072 +55.0179 0.933255 +55.0543 1.170062 +56.0495 0.303125 +62.0151 2.395618 +63.0229 13.431826 +64.0308 3.956926 +65.0386 77.182139 +66.0464 4.720323 +67.0417 1.12618 +67.0543 0.712727 +67.9894 0.207769 +68.0257 0.246571 +68.997 0.236373 +75.0229 2.952371 +76.0307 0.933999 +77.0385 22.017 +78.0338 0.94797 +78.0464 4.266147 +79.0542 6.201793 +80.0494 0.85613 +81.0335 2.425578 +82.0651 0.272166 +89.0386 89.574673 +90.0465 47.207881 +91.0543 100 +92.0495 0.489533 +93.0574 1.828706 +94.0413 1.336464 +95.0492 61.673522 +96.0444 0.780905 +101.0386 0.608258 +102.0464 9.570122 +103.0543 46.51248 +104.0495 2.742993 +104.062 0.719233 +105.0448 33.965146 +106.0652 4.158685 +109.0648 0.179305 +115.0543 47.183661 +116.0496 4.771276 +116.0621 5.399246 +117.0573 43.438202 +117.0698 4.360106 +118.0651 6.8309 +119.0492 0.971988 +119.0729 0.138293 +120.0809 0.128972 +121.0285 0.165349 +122.0363 0.181197 +126.0464 0.907894 +127.0543 1.88915 +128.0495 11.668867 +128.0621 5.940453 +129.0448 3.329701 +129.0573 4.124347 +129.0699 1.780898 +130.0652 91.497591 +131.073 2.479017 +132.0809 0.304048 +134.0601 0.315504 +140.0494 0.765982 +141.0699 0.314665 +142.0652 7.69528 +143.073 17.835067 +144.0808 12.578113 +145.065 1.306696 +146.0601 4.061253 +152.0622 0.172698 +154.0652 1.807481 +155.0605 2.714168 +155.0731 0.602828 +156.0809 4.114002 +157.0884 1.134776 +158.0965 1.734824 +160.0758 0.187858 +161.0476 0.118648 +167.0728 0.627001 +168.0808 0.68066 +170.0965 1.318077 +172.112 0.205821 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1648 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +50.0151 1.411166 +51.0229 1.546971 +53.0022 0.195385 +53.0386 1.342183 +54.0338 0.192726 +56.0495 9.613367 +57.0573 2.749574 +58.0651 3.853318 +61.0073 0.14347 +62.015 1.042034 +63.0229 7.116774 +64.0307 2.955737 +65.0385 7.56287 +66.0464 1.323681 +70.0651 5.924519 +71.0603 1.044209 +71.0729 0.21705 +72.0807 10.286855 +74.0149 0.172447 +75.0228 1.139288 +76.0305 0.188096 +77.0385 2.053245 +78.0464 0.655623 +79.0542 0.296089 +85.0759 0.207077 +87.0228 0.131751 +88.0306 0.214732 +89.0385 66.256008 +90.0464 13.36884 +91.0542 12.427903 +95.0491 4.366244 +102.0463 1.460223 +103.0541 2.588444 +105.0447 1.951345 +113.0385 0.510848 +114.0337 0.251974 +114.0463 0.138683 +115.0542 32.175999 +116.0494 3.21303 +116.062 0.568921 +117.0572 2.454963 +117.0698 0.509436 +118.065 0.259791 +119.0491 0.168311 +126.0465 1.118433 +127.0541 0.647384 +128.0496 1.475842 +128.0619 3.620641 +129.0444 0.996844 +129.0573 0.657794 +130.0652 1.657539 +139.0542 9.98669 +140.0494 4.57939 +140.0618 1.194834 +141.0573 0.209974 +141.0699 0.796144 +142.065 0.585538 +143.0729 0.754581 +144.0808 0.757881 +145.0647 0.232733 +146.0599 0.716746 +150.0462 1.745439 +151.0542 2.221519 +152.062 24.01653 +153.0572 1.492643 +153.0701 0.955651 +154.0652 0.217856 +155.0602 0.8348 +162.0463 0.138972 +163.0541 8.81606 +164.0496 1.14948 +164.0619 15.993368 +165.0698 100 +166.0651 6.42538 +167.0729 3.259782 +168.0569 5.773069 +169.0647 6.69177 +170.06 0.214004 +175.0543 0.212218 +176.062 19.731487 +177.0576 5.913047 +177.0697 13.103623 +178.0776 34.373532 +179.0602 1.98067 +179.0729 0.603376 +179.0855 0.63286 +180.0805 0.837034 +181.0649 0.603175 +181.0882 0.126834 +187.0541 0.233798 +188.0493 0.20944 +188.0618 0.46742 +189.0577 0.878511 +189.0698 11.169261 +190.065 24.070993 +190.0773 1.663415 +191.0728 25.740081 +191.0852 2.404395 +192.0807 10.551557 +193.0885 3.811767 +194.06 0.262719 +195.0805 0.216571 +196.052 1.709801 +200.0621 1.183818 +201.0698 0.730084 +202.0776 8.144317 +203.0729 3.505768 +203.0853 2.190751 +204.0808 21.416402 +205.0648 0.274314 +205.076 0.551253 +205.0886 0.833865 +206.0964 0.21702 +214.0653 0.27866 +215.073 0.600751 +216.0807 7.608049 +217.0885 10.286756 +218.084 2.249656 +218.0964 7.617962 +219.0803 0.465178 +219.0919 0.669747 +219.1041 1.71698 +220.1121 0.490692 +228.0807 0.155326 +230.096 0.185868 +231.0915 0.838613 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028343999986191193 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.199 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +177.0667 0.141254 +210.1248 0.169524 +233.1044 0.229484 +373.1757 1.42063 +388.1988 100 + +# SampleName = Pramoxine +# InChI = InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 +# InChIKey = DQKXQSGTHWVTAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000000000110000000010110100000000101111110101110001111001000011000011111101011011111111111000000000000000000000000000 +56.0494 0.860401 +57.0699 0.712862 +58.0651 0.529082 +67.0542 0.115092 +70.0651 2.285745 +72.0807 0.858988 +84.0807 0.501704 +86.06 5.189673 +87.0679 0.25118 +88.0757 5.848381 +95.0491 0.512171 +98.06 0.150038 +98.0964 0.842564 +100.0756 100 +102.0913 1.98992 +105.0698 0.278029 +107.049 0.195092 +109.0284 0.435336 +110.0363 0.228414 +111.044 0.126168 +114.0913 0.176661 +123.044 15.156556 +126.0913 0.547234 +128.1069 48.874013 +133.0649 0.44154 +151.0753 24.615752 +166.0988 0.223863 +179.1066 7.407919 +207.138 1.112127 +237.1353 0.135117 +238.1437 0.842785 +294.2064 33.116847 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03163200000244615 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.2602 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +65.0397 7.966274 +67.019 0.634095 +79.0554 6.533612 +82.0061 1.006887 +91.0554 1.486384 +92.0268 12.824261 +93.0345 0.593559 +95.0139 1.71817 +95.0502 0.255143 +106.0424 59.612127 +107.0503 100 +108.0216 4.252126 +109.0294 1.100543 +117.0708 0.346262 +120.0216 1.096963 +120.058 0.233081 +121.0295 59.931279 +123.0089 0.300282 +132.0217 0.227724 +133.0658 0.103214 +135.0816 2.625026 +136.0165 1.167783 +137.0243 3.696728 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028343999986191193 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.199 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +55.0301 1.214697 +72.0092 0.176266 +84.0455 0.783575 +114.056 5.387541 +162.0435 5.834927 +177.0669 9.460607 +185.1292 0.210823 +187.0387 0.725332 +188.0463 0.144647 +202.0622 3.483396 +203.0576 0.377288 +203.07 3.870893 +210.1248 6.770193 +216.0648 0.156407 +216.0778 0.222575 +217.0731 14.678559 +218.0809 8.780976 +230.0801 0.200808 +231.0886 3.445462 +232.0961 0.184275 +233.1044 19.890803 +235.0595 0.108297 +243.0887 0.228584 +244.0969 0.160176 +245.1044 22.24486 +258.112 2.213825 +259.1198 0.443853 +273.1356 3.463641 +274.131 0.107761 +275.1387 0.188427 +290.1622 1.601564 +302.1258 5.324781 +303.1339 0.124435 +317.1496 0.118175 +329.1257 0.374822 +330.1195 0.347554 +330.1569 0.452741 +331.1414 0.296445 +342.1572 0.326764 +344.149 0.256699 +345.1442 4.418339 +358.1522 21.661428 +360.1674 0.175869 +372.1683 0.203257 +373.1755 100 +388.1991 83.210734 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04696000002013534 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1813 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +66.035 1.087296 +80.0507 1.489548 +106.0665 0.541798 +109.066 0.559561 +130.0175 0.146038 +130.0661 0.591919 +131.0137 0.127418 +131.0867 0.190186 +132.082 5.913525 +144.0821 0.16645 +145.0659 0.603423 +147.0816 0.339029 +155.0866 0.160218 +157.0658 0.109292 +159.0816 2.887035 +161.0973 1.405758 +171.0817 0.654245 +173.0971 32.510881 +184.0897 0.181201 +197.0977 0.123692 +199.1131 0.989249 +211.1132 0.53463 +212.1206 0.187979 +213.1286 1.6346 +223.1127 0.338004 +225.1286 1.963462 +227.1441 0.189654 +239.1439 0.125315 +249.1285 0.742644 +251.1444 1.175774 +262.1236 0.634651 +263.132 1.145416 +264.1392 0.666087 +265.1601 0.11794 +267.1392 0.627198 +269.1549 4.983667 +274.1235 0.729855 +275.132 0.310177 +276.1395 2.149792 +277.147 0.181746 +290.1554 3.877777 +292.1709 100 +310.1815 3.953296 + +# SampleName = Guanylurea +# InChI = InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7) +# InChIKey = SQSPRWMERUQXNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03681199999050477 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0614 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000000011010001000000000000100000000100010000001010010001000010000000100100000100100001110010010000000000000000000000000000 +60.0556 100 +61.0396 0.651244 +69.0083 0.94915 +86.0349 18.363485 +103.0614 8.217002 + +# SampleName = Lidocaine-N-Oxide +# InChI = InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = YDVXPJXUHRROBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010000001100000110010110110100101010000011101011010010101000001101001101101000111001011111111111000000000000000000000000000 +50.0151 8.462856 +51.0229 33.565351 +53.0386 31.31989 +54.0338 0.84172 +55.0178 0.591903 +56.0495 17.213052 +58.0651 94.668713 +60.0444 27.234991 +63.023 1.086288 +65.0386 48.324473 +66.0464 1.967847 +67.0417 0.493359 +67.0542 2.520633 +72.0807 0.718979 +74.06 12.283426 +77.0385 51.818419 +78.0464 10.709296 +79.0542 55.983906 +80.0494 14.135846 +81.0334 4.005377 +81.0573 2.252875 +86.0964 51.806475 +88.0755 0.786065 +89.0386 4.720556 +90.0465 4.725113 +91.0542 97.36801 +92.0495 9.719376 +92.062 1.093388 +93.0573 7.141699 +93.0699 13.955152 +94.0415 0.589922 +94.0651 2.520335 +95.0492 100 +96.0443 0.864279 +102.0464 3.406512 +103.0542 41.292127 +104.0494 23.334346 +105.0447 53.045899 +105.0573 6.225151 +105.0699 11.83529 +106.0651 96.005 +107.0492 2.249527 +107.0729 29.745542 +110.06 4.411689 +115.0543 6.204813 +116.0492 0.819492 +117.0572 7.134908 +118.0651 21.49199 +119.049 0.764548 +119.0604 2.335981 +119.073 4.71401 +120.0808 54.331627 +130.0651 9.411579 +131.0731 1.314194 +132.0808 0.709917 +133.0521 9.864806 +144.0807 0.794576 +146.06 2.274512 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028343999986191193 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.199 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +55.0301 1.697155 +72.0092 0.911096 +84.0455 4.839197 +86.0248 0.125757 +96.0455 0.415727 +114.056 9.399017 +115.0401 0.358937 +119.025 0.374885 +136.004 0.210491 +144.02 0.127268 +147.02 1.354184 +158.0117 0.150921 +160.0517 0.679793 +162.0313 2.32151 +162.0435 11.755134 +172.0153 0.350581 +173.023 0.126396 +173.0356 1.0558 +174.0307 0.306853 +174.055 0.140657 +175.0623 0.732125 +176.0465 0.768402 +177.0669 1.598402 +177.0789 0.103001 +185.1298 0.33443 +187.0387 3.175168 +188.0465 2.921183 +189.0542 0.627359 +189.0781 0.157404 +190.0625 0.103044 +200.0464 0.112675 +201.0417 0.175468 +202.0497 5.456867 +202.0621 1.070806 +202.086 0.484647 +203.0576 22.327736 +203.07 14.377005 +204.0654 0.108832 +204.0778 0.634346 +205.0491 0.165563 +205.073 0.454632 +210.1249 0.557141 +215.0576 0.171198 +215.07 0.319413 +215.0935 0.449043 +216.0653 2.045336 +216.0777 1.108491 +217.0731 38.520612 +218.081 32.894844 +219.0886 0.41762 +221.0679 0.181482 +228.0653 0.5589 +229.0728 0.142371 +229.1096 0.10093 +230.0809 16.49084 +231.0887 15.187245 +232.0965 0.127873 +233.1044 6.539272 +235.0598 0.601208 +242.1049 0.158095 +243.0886 8.020979 +244.0963 3.468295 +245.1044 61.194953 +257.1048 0.33742 +258.1121 4.281512 +259.1198 7.7132 +260.1152 0.853447 +273.1356 0.752106 +274.1311 0.406983 +275.1388 1.184829 +287.1023 2.050412 +290.1621 0.617034 +302.1259 12.226685 +303.1335 0.128817 +329.1252 0.334317 +330.1215 1.285262 +330.1573 5.774182 +331.1413 9.936906 +342.1564 0.246684 +343.1279 0.345588 +344.173 0.128056 +345.144 1.808875 +358.1522 100 +372.1675 0.68206 +373.1755 11.605919 +376.1626 2.772579 +388.1991 0.87063 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028343999986191193 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.199 +# NumPeaks = 164 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +55.0302 17.509441 +64.0191 0.111944 +65.0145 0.925678 +65.9985 2.678191 +66.0098 1.538149 +67.0302 2.732197 +69.0347 0.362899 +72.0092 5.626944 +77.0146 2.219618 +81.0458 0.104535 +84.0455 27.086575 +90.0349 0.12297 +91.0301 0.910099 +92.0142 1.259591 +93.0096 0.12781 +94.0298 0.481156 +96.0455 1.968315 +96.0568 0.131085 +102.0223 0.147641 +105.022 0.347648 +105.0459 0.149743 +106.0173 0.164722 +106.0299 0.379714 +107.0252 0.281219 +114.0561 18.688071 +115.0401 1.044173 +116.0254 0.281114 +117.0095 0.112573 +118.03 0.587869 +118.0413 0.173765 +119.0251 53.77218 +120.0089 0.290345 +120.0203 0.316895 +120.0329 3.475647 +121.0408 1.632545 +122.0244 0.109018 +122.036 0.138033 +130.0172 1.638271 +131.0251 0.740985 +132.0329 1.014383 +132.0565 0.109849 +133.028 0.334687 +133.0408 2.744368 +134.036 0.101023 +135.0564 0.115045 +143.0252 0.288732 +144.0203 19.016313 +145.0282 38.346929 +146.0124 0.54188 +146.0248 0.463586 +146.036 3.698817 +147.0201 26.057765 +147.0438 8.461938 +148.0279 2.97996 +148.0517 5.028949 +149.0356 0.487084 +149.0469 0.162913 +155.119 0.147543 +157.028 0.121874 +158.0122 7.001363 +158.036 2.007692 +159.0202 0.151251 +159.0315 0.806213 +159.0437 2.023494 +159.0565 0.316315 +160.0517 72.38769 +161.0357 1.295385 +161.0476 0.289682 +161.0595 2.693197 +162.0311 0.761557 +162.0435 2.47963 +162.0544 0.748792 +162.0674 0.478341 +163.0515 0.492531 +171.0199 0.105471 +172.0154 4.086205 +172.0518 1.299107 +173.0232 4.923911 +173.0356 3.989714 +173.0469 6.593487 +173.0588 1.890377 +173.0834 0.477036 +174.0309 2.426782 +174.0547 41.01607 +175.0625 58.009741 +176.0465 9.059137 +176.0703 0.980879 +177.0782 1.98867 +184.0521 0.107014 +185.0468 2.47037 +186.0308 0.281205 +186.0434 0.125812 +186.0547 0.482119 +186.0672 0.503431 +187.0261 4.108864 +187.0389 2.652046 +187.0625 16.826617 +188.0344 2.068304 +188.0466 16.961765 +188.0703 14.713943 +189.0544 2.1786 +189.0781 2.040156 +190.0495 0.308334 +190.0625 0.174204 +191.0336 0.124576 +199.0262 0.159163 +199.0625 1.306558 +200.0342 0.484479 +200.0466 1.672013 +200.0704 5.369782 +201.0419 26.926085 +201.0782 5.039934 +202.0497 57.593736 +202.0861 63.320118 +203.0576 100 +204.0652 1.143694 +205.0728 1.024858 +206.0439 0.248196 +212.0466 0.287112 +213.0419 2.712023 +213.0541 0.521734 +213.0787 0.164582 +214.0623 0.705393 +214.086 0.783651 +215.0574 5.522542 +215.0938 8.978448 +216.0653 13.069129 +216.0772 0.72158 +216.1015 3.748054 +217.073 7.996417 +218.081 2.991727 +219.0283 0.320191 +219.0519 0.529261 +219.0881 0.108152 +220.0601 0.330274 +221.0681 2.738133 +227.0578 0.480527 +228.0653 5.932757 +229.0731 4.872782 +229.1091 1.001849 +230.0809 31.104675 +231.0888 2.56353 +232.1204 1.802881 +233.1042 0.280241 +234.0759 4.352773 +242.0808 0.145965 +243.0886 11.825739 +244.0965 15.93711 +245.1043 1.984948 +248.0911 0.137285 +257.1042 0.589364 +259.1073 1.184105 +259.1199 0.460563 +260.1152 2.772531 +261.0995 0.304123 +272.0789 0.332495 +287.1026 0.955216 +288.1229 0.158088 +300.1106 0.151992 +303.1465 0.409245 +315.1345 0.173597 +330.1572 3.111017 +331.1409 1.011101 +358.152 3.958758 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +80.0494 2.685065 +98.06 1.595849 +146.0601 0.628791 +149.0708 0.12947 +177.1023 100 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028343999986191193 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.199 +# NumPeaks = 151 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +50.0036 5.791326 +55.0302 77.23969 +62.0037 0.246158 +63.0115 0.16052 +64.0067 1.45115 +64.0193 3.816374 +65.0145 34.700116 +65.9986 59.4856 +66.0098 20.751797 +67.0302 61.546411 +68.0142 1.957405 +69.0095 0.204173 +69.0346 0.294526 +72.0092 3.047163 +74.0037 1.158565 +76.0193 7.158625 +77.0146 17.601143 +78.0224 0.293981 +78.0349 0.321075 +79.0301 0.991033 +81.0458 1.870133 +84.0455 7.723475 +88.0066 0.157985 +88.0194 0.270819 +89.0145 9.79431 +89.9985 8.159835 +90.0097 10.346499 +90.0223 1.751632 +90.0349 3.270908 +91.0302 5.05908 +92.0142 12.399447 +92.0254 1.087988 +93.0094 4.540384 +94.0298 2.711572 +95.0252 0.254259 +96.0455 0.298933 +96.0568 0.302797 +101.0146 0.296347 +102.0097 0.196532 +102.0224 1.944199 +103.0064 0.846408 +103.0302 0.661347 +104.0016 0.30118 +104.0142 0.973146 +104.038 0.86683 +105.022 2.238894 +105.0334 1.110742 +105.0458 6.616716 +106.0172 2.956301 +106.03 1.021802 +106.041 1.25455 +107.0251 1.571132 +107.0364 0.341582 +107.0613 0.151041 +114.0561 0.999048 +115.0302 1.591214 +116.0255 6.442836 +117.0095 4.771549 +117.0459 0.564238 +118.0173 1.062443 +118.0299 3.757405 +118.0411 4.459613 +119.0251 100 +120.0091 1.263128 +120.0204 2.788871 +120.0329 18.215314 +121.0283 0.543662 +121.0408 3.537472 +122.036 0.34262 +129.0333 1.231115 +130.0172 22.168995 +130.0411 1.584321 +131.0251 3.947316 +131.0363 0.673089 +132.0203 0.742475 +132.0329 7.05784 +132.0567 1.205145 +133.0282 4.213233 +133.0407 12.800186 +134.0121 0.254498 +134.0247 0.352304 +134.0359 0.595161 +135.0203 0.212325 +142.041 0.563983 +143.025 2.113756 +143.0363 1.039927 +144.0204 93.438901 +145.0282 55.73199 +145.0519 3.99599 +146.0124 1.34189 +146.036 24.283194 +147.0201 7.24217 +147.0438 4.532096 +147.0678 0.975444 +148.0279 4.21839 +148.0517 3.163078 +149.0357 0.671932 +152.0227 0.231727 +157.0281 2.60141 +157.052 1.076688 +158.0123 4.153021 +158.036 7.059117 +158.0598 0.980362 +159.0206 1.024866 +159.0312 2.73116 +159.044 1.152472 +159.0566 0.338093 +159.0674 0.919878 +160.0517 18.672147 +161.0357 0.551474 +161.0467 1.203477 +161.0595 0.949388 +162.0545 0.270495 +171.0313 2.46977 +171.0677 0.247775 +172.0154 1.053917 +172.0392 3.790591 +172.0515 3.235356 +173.023 1.267008 +173.0468 23.284401 +173.0832 6.014969 +174.0308 1.991307 +174.0547 12.324003 +175.0625 5.730348 +176.0463 0.278868 +176.0702 0.272997 +184.0519 0.822735 +185.0468 4.584956 +186.0309 0.739939 +186.0547 2.700254 +186.0671 1.009736 +187.0263 1.411377 +187.0625 9.329411 +188.0342 0.955464 +188.0466 1.42455 +188.0703 1.418559 +191.0341 0.161746 +198.0552 0.181283 +199.0262 0.97963 +199.0625 1.868176 +200.0347 0.237104 +200.0466 0.24398 +201.0419 6.842571 +201.0783 6.347054 +202.0494 0.868073 +202.0861 0.941798 +203.0573 0.844485 +213.0418 1.011983 +214.0506 0.156061 +215.0573 0.292364 +219.0522 0.231301 + +# SampleName = Memantine +# InChI = InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 +# InChIKey = BUGYDGFZZOZRHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011001001100100000010000010000100000000000100111100011010110101000000000000000000000000000 +55.0542 0.135634 +69.0698 0.182335 +81.0699 0.48676 +83.0854 0.129034 +91.0539 0.184897 +93.0699 0.79849 +95.0855 0.370891 +107.0855 12.342377 +121.1013 0.890221 +135.1169 0.498917 +163.1481 100 +180.1747 6.461027 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1958 +# NumPeaks = 161 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +50.0151 0.123221 +53.0386 0.290801 +65.0386 5.511005 +67.0542 12.334186 +69.0335 1.054422 +69.0699 0.308034 +70.0651 0.23851 +71.0493 0.17607 +77.0385 3.13311 +78.0464 1.005977 +79.0542 44.938289 +80.0496 0.713367 +80.0621 0.887342 +81.0335 1.696947 +81.0699 11.95027 +82.0653 0.242691 +83.0491 9.563254 +89.0384 0.214027 +91.0542 100 +92.062 2.356983 +93.0573 1.204749 +93.0699 17.279884 +94.0413 1.08395 +94.0652 0.291879 +94.0777 0.292729 +95.0491 12.461859 +95.0855 3.676428 +96.081 0.151588 +97.0648 3.912051 +103.0543 9.415361 +104.0495 0.664356 +104.0621 2.35134 +105.0448 4.934706 +105.0699 52.855481 +106.0651 1.480494 +106.0777 1.243873 +107.0492 36.476207 +107.0855 6.727571 +108.057 0.333232 +108.0808 1.246188 +109.0648 7.29321 +110.0727 1.508105 +115.0542 23.258574 +116.0495 0.311835 +116.062 6.056492 +117.0699 37.596389 +118.0651 0.798309 +118.0777 1.288386 +119.0492 2.834503 +119.0605 0.846946 +119.0855 14.782587 +120.057 1.419834 +120.0808 0.764417 +120.0935 0.175115 +121.0648 4.260398 +122.0725 0.176546 +123.0805 2.715671 +127.0544 0.708258 +128.062 22.252908 +129.0699 19.682082 +130.0653 2.568094 +130.0777 4.377329 +131.0492 5.979164 +131.0731 1.911864 +131.0856 15.902763 +132.057 8.078551 +132.0807 2.270416 +133.0648 25.540258 +133.1012 4.359427 +134.0726 2.915252 +134.0966 0.323194 +135.0804 33.865401 +141.0698 13.921546 +142.0778 4.600171 +143.0734 1.185589 +143.0856 10.089106 +144.0571 5.575546 +144.0809 1.28306 +144.0936 1.179118 +145.0649 8.413367 +145.1012 3.414353 +146.0727 8.912886 +146.0964 1.394326 +147.0805 13.140303 +148.0883 4.815441 +149.096 1.019543 +152.0623 1.384374 +153.07 4.212197 +154.0777 3.508554 +155.0605 2.642664 +155.0856 6.98973 +156.0808 0.326754 +156.0936 1.379803 +157.0649 3.860701 +157.1011 2.191016 +158.0726 0.836831 +158.0965 0.289987 +159.0805 12.74824 +159.1168 0.899372 +160.0883 0.248664 +161.0961 13.971823 +162.1039 3.075463 +165.07 4.559454 +166.0777 2.707657 +167.0856 4.490686 +168.0813 0.302662 +168.0936 1.998032 +169.0648 0.244257 +169.0763 1.231104 +169.1013 3.438619 +170.0726 0.197654 +170.0962 0.277049 +171.0804 0.852797 +171.1171 0.384578 +173.0962 0.840055 +174.1043 0.776676 +175.1114 0.299005 +178.0776 2.909251 +179.0856 3.47843 +180.0935 1.829705 +181.0649 0.575915 +181.1011 2.881337 +182.0967 0.226816 +182.1094 0.391368 +183.0805 0.771723 +183.117 1.946523 +184.088 0.20302 +185.0964 0.909783 +187.1121 0.659017 +191.0859 1.634514 +192.0934 1.457844 +193.1015 1.413353 +194.1089 0.194305 +195.0804 0.588423 +195.1167 1.182959 +196.0883 0.283829 +196.112 0.644898 +196.125 0.198059 +197.0965 0.647344 +197.1327 0.266548 +199.1112 0.265388 +201.1277 0.292492 +203.0858 0.726858 +204.0937 0.310614 +205.1013 0.746021 +206.109 0.225756 +207.0806 0.191673 +207.1167 0.365414 +208.112 0.169886 +209.0964 0.234365 +209.133 0.189818 +210.1049 0.233961 +211.1119 0.935991 +211.1483 0.257891 +213.1279 0.285694 +221.0965 0.173037 +226.1359 0.182571 +227.1427 0.171529 +239.1435 0.715236 +253.1592 0.189522 +254.1662 0.212764 + +# SampleName = Dienogest +# InChI = InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 +# InChIKey = AZFLJNIPTRTECV-FUMNGEBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1958 +# NumPeaks = 206 +# MolecularFingerPrint = 000000000000000000000000010000000000000010000000010000000000000001000000000100000000000001100001101010011001001100110100000001111001000000100010101001010110101110111000000000000000000000000000 +57.0337 0.238786 +65.0386 2.123797 +67.0542 11.304808 +68.0494 0.171199 +69.0335 1.294074 +69.0698 1.065402 +70.0652 1.135967 +77.0385 1.838469 +78.0464 0.441007 +79.0542 40.896614 +80.0494 0.835427 +80.0621 0.332347 +81.0335 1.456621 +81.0699 15.963077 +82.0652 0.342619 +83.0491 11.919167 +89.0385 0.230065 +91.0542 100 +92.0621 2.087791 +93.0573 1.629494 +93.0699 29.454003 +94.0413 0.400081 +94.0651 0.444129 +94.0777 0.755591 +95.0491 8.624706 +95.0855 7.978051 +96.0443 0.28047 +96.0569 0.212111 +97.0648 8.304383 +103.0542 5.122299 +104.0494 0.77851 +104.0621 1.267916 +105.0699 59.089783 +106.0651 1.062571 +106.0779 1.818717 +107.0492 39.972237 +107.0855 15.469101 +108.0569 0.754311 +108.0808 3.895475 +109.0648 11.556774 +109.1012 0.959191 +110.0727 1.619504 +111.0803 0.418341 +115.0542 14.870214 +116.0494 0.387976 +116.062 4.597533 +117.0699 45.372093 +118.0651 1.685378 +118.0777 0.827614 +119.0492 2.942143 +119.0855 28.886507 +120.057 1.811533 +120.0808 2.580161 +121.0648 5.465462 +121.1011 1.138773 +122.0722 0.187831 +122.0964 0.292471 +123.0804 6.088424 +127.0541 0.292784 +128.062 17.568767 +129.0699 22.204669 +130.0652 2.312821 +130.0777 4.425302 +131.0493 3.493939 +131.073 2.740285 +131.0856 28.77285 +132.057 7.443817 +132.0808 6.83245 +132.0934 0.444693 +133.0648 38.80125 +133.1012 11.283722 +134.0727 4.298185 +134.0964 1.571778 +135.0804 80.757116 +137.0957 0.284975 +141.0698 13.838088 +142.0778 4.178448 +143.0733 0.873696 +143.0856 17.008796 +144.0571 5.088644 +144.081 2.145794 +144.0934 2.4534 +145.0648 7.836468 +145.1013 7.753027 +146.0727 12.791802 +146.0965 4.438463 +147.0805 18.208869 +148.0883 8.583373 +148.1119 0.4391 +149.0961 3.577732 +152.062 0.958974 +153.0699 2.806758 +154.0777 2.587789 +155.0605 2.05329 +155.0856 9.635521 +156.0808 0.429962 +156.0936 1.317659 +157.0649 7.52501 +157.0886 0.404088 +157.1013 5.388562 +158.0724 0.344171 +158.0965 1.794378 +158.1091 0.419197 +159.0805 37.710314 +159.1169 2.539697 +160.0883 1.36893 +161.0961 47.009599 +162.1039 12.247676 +163.1118 0.317839 +164.0829 0.286059 +165.07 3.971836 +166.0777 2.078879 +167.0856 4.848121 +168.0812 0.322417 +168.0934 1.944307 +169.0761 1.38149 +169.1012 7.907576 +170.0733 0.181884 +170.0964 0.83643 +170.1092 0.419814 +171.0803 1.928303 +171.1167 3.10199 +172.0885 0.356214 +172.112 0.850466 +173.096 3.152554 +174.104 2.691306 +175.1119 2.178113 +178.078 2.290256 +179.0856 3.0702 +180.0934 1.656015 +181.1011 5.170489 +182.0724 0.255887 +182.0967 0.441507 +182.1092 1.004556 +183.0806 1.066568 +183.1169 4.2111 +184.0883 0.262242 +184.112 0.945407 +184.1248 0.37955 +185.0963 1.662377 +185.1325 0.975892 +186.1046 0.245231 +187.1118 1.166111 +188.1195 0.291433 +191.0857 1.180537 +192.0935 1.528149 +193.1012 2.965636 +194.0957 0.299959 +194.109 0.79284 +195.1169 4.021029 +196.0878 0.944234 +196.1122 0.442839 +196.1248 0.952541 +197.0962 2.361601 +197.1326 2.379171 +198.1039 0.902961 +198.1276 0.230825 +199.1122 1.352924 +200.1195 0.417851 +201.1269 1.138192 +203.0856 0.763796 +204.0935 0.727953 +205.101 1.11862 +206.1089 0.847932 +207.0804 0.236148 +207.1166 1.163631 +208.1121 0.249731 +208.125 0.307896 +209.096 1.044037 +209.1325 0.996871 +210.1042 0.828345 +210.1277 0.262764 +210.1399 0.181261 +211.1119 2.895311 +211.1483 2.687166 +212.1195 0.327396 +213.1274 2.005016 +214.1351 0.820468 +215.1428 0.255028 +218.1085 0.407237 +219.1172 0.771896 +220.1126 0.304038 +220.1241 0.765499 +221.132 1.363233 +223.1115 0.397921 +223.1482 0.387196 +225.1275 2.239598 +225.1645 0.312318 +226.1347 0.311892 +227.1432 0.448831 +233.1326 0.219433 +235.1115 0.235616 +235.1479 0.434909 +236.1433 0.749137 +237.1271 0.384159 +237.1639 0.440835 +238.135 0.200064 +239.1433 3.584856 +243.1384 0.887979 +251.1427 0.231186 +253.1587 2.911456 +254.1668 2.53456 +256.146 0.368833 +266.1541 0.276726 +271.1694 0.754887 +312.1959 0.976033 + +# SampleName = 1-[(4-Chlorophenyl)phenylmethyl]piperazine +# InChI = InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 +# InChIKey = UZKBSZSTDQSMDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04771200002551268 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.131 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100111000100000010100110010001100000101110010011000010011000101101101101011010011101000000000000000000000000000 +85.076 0.388568 +165.0691 0.459606 +201.0466 100 +287.1311 7.243416 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008960000059232698 +# MSLevel = MS2 +# IonizedPrecursorMass = 403.143 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +55.0188 0.194644 +57.0345 0.516855 +58.0061 2.940773 +59.0139 2.656367 +59.9853 2.142216 +67.0301 0.128808 +68.0507 0.147967 +70.0298 0.185295 +72.9932 100 +75.0088 48.386979 +89.0245 0.476629 +101.0244 4.878133 +103.0401 3.215798 + +# SampleName = Dropropizine +# InChI = InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 +# InChIKey = PTVWPYVOOKLBCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1598 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000010000000001001000100100110001100010110100010000101100000101110001011011101011100101101101011011111011111000000000000000000000000000 +70.065 0.113591 +118.0862 0.342104 +132.0807 0.119008 +160.0994 0.215095 +175.1228 0.203367 +189.1385 0.230459 +219.149 0.342106 +237.1597 100 + +# SampleName = Bupivacaine +# InChI = InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) +# InChIKey = LEBVLXFERQHONN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951600001528277 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2274 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001110010010100000000011101111110110001011000101011101101101111001011110111111000000000000000000000000000 +56.0495 0.485096 +57.0699 1.551147 +67.0543 0.820415 +70.0651 3.002075 +82.0651 0.322968 +83.0729 0.192155 +84.0808 45.398272 +96.0807 0.188429 +98.0964 31.796554 +105.0699 0.188477 +107.073 0.304468 +112.1121 3.061735 +132.0807 0.179253 +138.1279 0.253408 +140.1434 100 +150.0915 0.176502 + +# SampleName = 1-[(4-Chlorophenyl)phenylmethyl]piperazine +# InChI = InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 +# InChIKey = UZKBSZSTDQSMDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04771200002551268 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.131 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100111000100000010100110010001100000101110010011000010011000101101101101011010011101000000000000000000000000000 +50.0151 0.698076 +51.023 0.485669 +53.0022 0.731572 +61.0073 1.540449 +62.0151 5.972684 +63.023 21.974604 +65.0386 10.664872 +72.984 10.570745 +74.0151 2.385447 +75.0229 3.497658 +76.0307 1.280578 +77.0386 0.442599 +78.0465 0.181923 +85.0073 0.196724 +86.0151 3.648623 +87.023 6.821477 +88.0308 2.302735 +89.0386 26.16871 +90.0465 0.738568 +91.0543 5.399524 +95.0493 0.818707 +96.9839 0.37727 +98.0152 1.409717 +98.9997 4.070428 +101.0386 0.411128 +102.0464 1.393892 +105.0449 0.488582 +113.0387 10.136776 +114.0465 2.333834 +115.0543 80.571982 +118.0413 0.199103 +119.0493 0.110175 +122.9996 0.703288 +125.0155 0.169069 +125.0384 0.203266 +126.0465 4.827177 +127.0543 0.402717 +128.0624 0.144877 +129.0446 0.64485 +132.0572 1.171836 +136.0076 0.185826 +137.0387 2.760348 +138.0465 3.040492 +139.0543 66.845839 +140.0621 1.189826 +145.0653 0.157574 +149.0155 1.145948 +150.0466 2.379803 +151.0545 0.100229 +152.0623 0.105626 +155.0605 0.396096 +162.0465 4.536671 +163.0544 99.979189 +164.0622 50.240999 +165.07 100 +168.0571 19.533809 +169.0649 0.714879 +196.0521 7.582119 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04485999997427825 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0276 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +59.0139 2.654653 +71.0139 5.327925 +111.0007 2.727818 +154.0067 100 +226.0274 0.205227 + +# SampleName = Bexarotene +# InChI = InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) +# InChIKey = NAVMQTYZDKMPEU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.2017 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000000000000001010001001000100110100001011000000000000101001101011000110101101111000000000000000000000000000 +267.0817 0.192327 +301.1966 0.374961 +303.2116 100 +305.1911 0.77153 +317.1905 0.190012 +319.2066 0.217579 +335.2008 0.300616 +347.2014 75.151349 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +92.0254 0.121568 +107.0365 0.494696 +134.0472 100 +266.0894 15.113621 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +65.0145 0.653307 +92.0254 3.829965 +107.0363 16.12375 +134.0472 100 + +# SampleName = Dropropizine +# InChI = InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 +# InChIKey = PTVWPYVOOKLBCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1598 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000010000000001001000100100110001100010110100010000101100000101110001011011101011100101101101011011111011111000000000000000000000000000 +56.0495 4.702199 +57.0335 1.327749 +57.0573 0.195538 +58.0652 2.927952 +68.0495 0.801178 +70.0651 55.22717 +71.0492 0.196231 +72.0807 2.476896 +74.06 5.311591 +75.0441 0.739143 +77.0383 1.871473 +79.0542 0.414955 +80.0494 1.095274 +82.0651 3.264022 +84.0807 24.741987 +88.0757 1.502482 +91.0542 1.646931 +92.0494 0.777301 +93.0572 1.004418 +93.0698 1.347308 +94.0651 1.262913 +95.0491 1.682577 +96.0807 1.742658 +100.0757 14.281691 +103.0542 3.501355 +104.0495 22.548238 +105.0447 0.341995 +105.07 0.206722 +106.0651 4.430079 +114.0913 2.662359 +116.0494 0.159416 +116.0618 0.163321 +117.0572 1.190743 +118.0651 15.272359 +118.0862 49.759249 +119.0728 1.765474 +120.0807 100 +130.0653 0.666868 +130.0863 1.229172 +131.0729 1.420771 +132.0807 60.726807 +134.0964 1.986249 +144.0808 3.827617 +145.0759 2.259168 +146.0964 3.69344 +147.0919 0.714204 +148.1116 0.229146 +158.0965 0.292324 +159.0916 8.256662 +160.0995 75.166737 +161.1073 2.142152 +162.115 2.373973 +163.1229 5.491792 +173.1073 2.247557 +174.115 3.445757 +175.123 16.110738 +186.1151 2.181317 +187.1228 0.28821 +188.131 1.714172 +189.1386 6.134891 +190.11 0.739477 +201.1386 3.253776 +219.1492 3.370177 +235.144 3.582392 +237.1597 36.361669 + +# SampleName = Risperidone +# InChI = InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +# InChIKey = RAPZEAPATHNIPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019676000022172957 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.2191 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000001000010011000010001111010010111000010101111111001011011100011111110110111000010011000111101101011111011111111000000000000000000000000000 +55.0541 0.10306 +82.0649 0.101449 +191.1177 100 +411.2189 35.983322 + +# SampleName = Bupivacaine +# InChI = InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) +# InChIKey = LEBVLXFERQHONN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951600001528277 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2274 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001110010010100000000011101111110110001011000101011101101101111001011110111111000000000000000000000000000 +84.0808 0.105083 +140.1433 27.500809 +289.2274 100 + +# SampleName = Dropropizine +# InChI = InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 +# InChIKey = PTVWPYVOOKLBCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1598 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000010000000001001000100100110001100010110100010000101100000101110001011011101011100101101101011011111011111000000000000000000000000000 +56.0495 0.840833 +58.0652 0.423966 +70.0651 10.781194 +72.0808 0.400823 +74.06 0.857205 +75.0441 0.126775 +77.0383 0.129476 +80.0495 0.110785 +82.065 0.487625 +84.0807 9.630247 +88.0756 0.157713 +96.0807 0.385044 +100.0757 2.584516 +103.0542 0.13572 +104.0494 1.736812 +106.0651 0.506741 +114.0913 1.590452 +118.065 1.82713 +118.0862 23.634522 +119.073 0.165802 +120.0807 19.985662 +130.0862 0.337051 +132.0807 16.702877 +134.0963 0.310281 +144.0809 0.602656 +144.1017 0.151707 +146.0964 1.171537 +148.112 0.13958 +159.0916 1.451634 +160.0995 22.754288 +161.1074 0.774646 +162.1149 0.96942 +163.1229 3.153387 +173.1072 0.287401 +174.1151 0.600357 +175.1229 11.378958 +186.1148 0.27104 +188.1306 0.856518 +189.1386 7.514939 +190.1098 0.665166 +201.1386 1.688556 +219.1492 6.040049 +235.1442 3.897252 +237.1597 100 + +# SampleName = Venlafaxine N-Oxide +# InChI = InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = LASJEFFANGIOGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001001000010010000000000110001101100100101010000000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +50.0151 5.543955 +51.0229 3.18095 +52.0307 1.713539 +53.0022 0.678877 +53.0386 6.146242 +53.9975 0.157322 +55.0178 0.787272 +55.0542 1.585303 +57.0335 0.501763 +58.0651 0.900843 +62.0151 0.217791 +63.0229 1.618125 +65.0386 14.386193 +66.0463 0.785073 +67.0542 0.49305 +67.9892 0.206949 +76.0307 1.195593 +77.0385 11.248693 +78.0463 100 +79.0178 0.394078 +79.0541 5.370871 +81.0335 0.678775 +81.0698 2.062079 +89.0386 0.674526 +90.0464 0.297644 +91.0542 22.782214 +92.0257 0.161958 +93.0698 0.392224 +94.0413 0.474094 +95.0491 17.986453 +102.0463 0.338935 +103.0541 1.147861 +104.0621 0.200962 +105.0447 10.42721 +106.0413 3.025148 +107.0491 2.015103 +115.0542 1.734373 +116.0619 0.212199 +118.0651 0.172325 +119.0491 0.158752 +121.0647 7.924588 +128.0621 0.350481 +129.0698 0.177917 +131.0491 0.314962 + +# SampleName = Venlafaxine N-Oxide +# InChI = InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = LASJEFFANGIOGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001001000010010000000000110001101100100101010000000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +50.0151 15.617613 +51.0229 11.475552 +52.0308 6.741208 +53.0022 1.789272 +53.0386 7.070934 +53.9974 0.50442 +55.0178 0.861595 +55.0542 1.233786 +57.0334 0.339522 +58.0651 1.000923 +60.0444 0.111994 +61.0072 0.116986 +62.0151 1.075972 +63.0229 6.030658 +65.0022 1.00071 +65.0386 15.575896 +66.01 0.196093 +66.0464 1.089639 +67.0542 0.362289 +67.9892 0.333969 +75.0229 0.274357 +76.0307 2.542082 +77.0385 9.878459 +78.0463 100 +79.0178 0.287936 +79.0542 3.656657 +81.0334 0.770672 +81.0698 0.850446 +89.0385 1.612273 +90.0465 0.274076 +91.0542 11.68338 +94.0413 0.383422 +95.0491 16.466114 +102.0463 0.376741 +103.0542 0.909998 +105.0447 9.319667 +106.0413 0.754484 +107.0491 1.725751 +115.0542 2.260936 +118.0649 0.239877 +121.0647 1.215213 +128.062 0.591408 +155.0602 0.112486 + +# SampleName = Dropropizine +# InChI = InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 +# InChIKey = PTVWPYVOOKLBCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1598 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000010000000001001000100100110001100010110100010000101100000101110001011011101011100101101101011011111011111000000000000000000000000000 +51.0229 0.180615 +53.0387 0.180564 +54.0339 0.155948 +56.0495 6.951213 +57.0335 1.719127 +57.0573 0.203153 +58.0652 3.038793 +65.0386 0.391401 +67.0417 0.28159 +67.0542 0.177076 +68.0495 2.71436 +70.0651 48.453294 +71.0492 0.161518 +72.0807 3.090497 +74.06 4.542854 +75.044 0.787766 +77.0385 3.125152 +78.0463 0.395942 +79.0542 1.967378 +80.0495 0.922364 +81.0571 0.168316 +82.0651 4.483172 +83.0603 0.243734 +84.0807 13.885418 +86.0601 0.232327 +88.0756 0.916367 +91.0542 6.073593 +92.0495 1.970748 +93.0573 3.478415 +93.0698 3.331482 +94.0651 2.658642 +95.0491 8.148884 +96.0807 1.611497 +97.076 0.241585 +100.0757 10.973948 +103.0542 8.47166 +104.0494 43.565924 +105.0447 3.010506 +105.0573 1.195326 +105.0698 0.667966 +106.0651 7.547678 +114.0912 0.609664 +115.0543 0.207393 +116.0492 0.216846 +116.0617 0.240082 +117.0572 3.736856 +117.0698 0.294138 +118.065 25.947604 +118.0862 16.931498 +119.0729 3.61167 +120.0807 100 +130.065 2.281854 +130.0862 0.687355 +131.0606 1.255504 +131.073 2.6819 +132.0807 41.89201 +133.0759 0.268313 +133.0885 0.271855 +134.0964 1.934023 +143.0731 0.340008 +144.0807 3.669668 +145.076 6.206599 +146.0965 3.058165 +147.0918 1.016367 +158.0969 0.173819 +159.0917 7.832562 +160.0995 48.948165 +161.1074 0.651473 +162.115 0.26736 +163.123 2.177069 +173.1074 2.227383 +174.115 2.011903 +175.1228 3.000838 +186.115 1.758549 +188.1307 0.628629 +189.1387 0.671785 +201.1384 0.715676 +219.1498 0.243051 +237.1599 2.247478 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008960000059232698 +# MSLevel = MS2 +# IonizedPrecursorMass = 403.143 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +55.0189 0.396583 +57.0346 0.77119 +58.006 2.347914 +59.0139 3.336372 +59.9853 1.912571 +68.0507 0.109439 +70.0299 0.116781 +71.014 0.316909 +72.9932 100 +75.0088 46.065623 +84.0457 0.153877 +89.0243 0.573214 +98.0249 0.273643 +101.0244 11.679364 +102.0353 0.155894 +103.0401 6.721044 +111.0009 0.267512 +117.0195 0.134544 +118.0665 0.258532 +119.0352 0.110485 + +# SampleName = N-Nitrosopiperazine (NPAZ) +# InChI = InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2 +# InChIKey = CVTIZMOISGMZRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0818 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000110100010000100100010101010000001100001111110100011100100011000100001101101011010010111000000000000000000000000000 +56.0495 15.423731 +57.0447 2.020258 +57.0573 3.569525 +58.0651 3.912224 +60.0444 0.328987 +70.0652 2.682489 +72.0444 0.231063 +74.06 0.304382 +84.0444 0.248631 +85.076 100 +86.0838 36.636275 +88.0757 2.046945 +116.0819 7.580425 + +# SampleName = N-Nitrosomethylaniline +# InChI = InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3 +# InChIKey = MAXCWSIJKVASQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000001100000001000000000100001010010100000100101000000101000101000001010111111000000000000000000000000000 +53.0386 0.39871 +59.024 0.878465 +65.0387 0.393901 +66.0464 98.105894 +77.0384 0.499575 +80.062 2.004096 +92.0494 0.154398 +93.0699 0.162777 +95.0492 2.846199 +105.0447 0.91142 +106.0651 1.191601 +107.0729 100 +137.071 50.401944 + +# SampleName = 1-[(4-Chlorophenyl)phenylmethyl]piperazine +# InChI = InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 +# InChIKey = UZKBSZSTDQSMDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04771200002551268 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.131 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100111000100000010100110010001100000101110010011000010011000101101101101011010011101000000000000000000000000000 +56.0495 0.113347 +63.0228 0.101179 +115.054 0.153213 +139.0541 0.115425 +164.0621 0.348043 +165.07 71.247659 +166.0777 100 +183.0805 1.158129 +193.0761 1.83707 +199.031 1.909813 +201.0466 6.507921 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02542800001492651 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +65.0385 0.189837 +77.0385 0.23768 +84.9839 0.570424 +88.9788 0.250427 +89.0385 0.746322 +91.0541 0.2566 +95.0491 0.354101 +113.0385 0.830853 +114.0105 0.641306 +115.0542 5.188439 +116.0494 1.879123 +126.0463 0.345305 +128.0493 0.432102 +137.0389 0.151166 +138.0463 0.234965 +139.0542 31.084715 +140.0494 32.78859 +141.0573 0.181767 +141.0699 0.193639 +142.065 0.787916 +146.0599 0.173753 +148.9553 0.373493 +149.0384 0.148313 +154.0652 0.667883 +164.0494 0.84145 +165.0574 1.355314 +166.0651 57.979399 +167.0729 100 +168.0808 1.41437 +169.0648 0.507773 +170.0599 0.316301 +175.0414 0.152342 +175.9666 0.159332 +176.0494 0.443258 +177.0572 2.816698 +178.065 0.639255 +179.0605 0.209297 +179.0723 0.321363 +181.052 0.198917 +182.0599 0.178829 +183.0681 0.388231 +184.0755 1.217443 +193.052 0.388357 +194.06 3.714366 +195.0678 45.392893 +196.0757 1.103927 +201.0339 2.269369 +202.0417 4.390043 +204.0555 0.183211 +212.0261 2.341654 +214.042 0.448467 +229.0287 0.780424 +230.0367 33.969826 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +90.035 0.265844 +106.9962 1.062575 +118.03 0.250333 +120.9993 0.214425 +122.0071 4.305879 +150.0019 100 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1594 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +143.0731 0.389928 +144.0809 0.15152 +156.0806 0.103003 +172.1121 100 +210.1278 0.802238 +224.1431 0.397079 +228.1384 0.966484 +229.1418 0.683719 +252.1384 0.549784 +270.1489 10.796094 +288.1594 6.944588 + +# SampleName = Memantine +# InChI = InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 +# InChIKey = BUGYDGFZZOZRHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011001001100100000010000010000100000000000100111100011010110101000000000000000000000000000 +55.0542 0.16723 +91.0541 0.110188 +93.0696 0.172917 +107.0854 1.73957 +121.1012 0.113263 +163.1481 100 +180.1747 43.621469 + +# SampleName = N-Nitrosomethylaniline +# InChI = InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3 +# InChIKey = MAXCWSIJKVASQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000001100000001000000000100001010010100000100101000000101000101000001010111111000000000000000000000000000 +50.0151 0.488589 +51.023 0.944751 +53.0386 2.187633 +55.0179 0.156698 +59.024 0.256765 +65.0386 5.356173 +66.0464 100 +77.0386 3.290804 +79.0542 0.30138 +80.062 0.120247 +81.0335 0.26572 +81.0573 0.11284 +92.0495 1.646209 +94.0413 0.129063 +95.0492 16.195247 +105.0448 4.695257 +106.0652 0.851436 +107.073 1.873325 +137.0711 0.232158 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1594 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +79.0543 0.14737 +115.054 0.112899 +117.0571 0.118966 +117.0699 0.460176 +130.0651 0.467509 +143.073 10.779208 +144.0808 13.467753 +145.0887 0.158685 +145.1013 0.195173 +146.0965 0.111318 +155.0856 0.143919 +156.0808 0.226553 +157.0886 1.248863 +158.0963 0.414291 +160.0757 0.117198 +167.0728 0.239911 +168.0809 1.008872 +170.0962 0.211605 +171.1045 0.183679 +172.1121 100 +180.081 0.464354 +181.0886 1.760682 +182.0965 2.907343 +183.1044 0.132015 +184.1116 0.21422 +185.1199 0.112622 +186.1278 0.152308 +194.0967 0.426467 +195.1042 3.181313 +196.112 2.736165 +197.1197 0.732915 +198.0914 0.122324 +198.1276 0.422188 +200.1434 0.522195 +208.0758 0.162158 +208.1126 0.417012 +209.12 1.457465 +210.1277 7.833102 +211.0993 0.117041 +211.1357 1.658417 +215.1267 0.195048 +222.1278 0.178477 +223.0991 0.806076 +224.1434 7.436588 +225.1511 0.159516 +226.086 0.116417 +226.1228 0.307066 +226.159 0.50777 +228.1383 1.92114 +229.1418 0.885292 +237.1146 0.250758 +239.1302 0.1322 +241.1098 0.296671 +242.1543 0.103322 +252.1383 1.625935 +255.1249 0.204966 +270.1488 1.145384 + +# SampleName = N-Bisdesmethyl Tramadol +# InChI = InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3 +# InChIKey = QNPPIKMBCJUUTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1645 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +81.0698 0.938688 +121.0648 6.942016 +187.1116 0.159474 +189.1273 100 +201.1273 1.524006 +218.154 5.855063 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.0819 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +83.0503 0.824742 +123.0817 3.030382 +141.0922 100 +167.0715 0.863686 + +# SampleName = 4-Chlorobenzophenone +# InChI = InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H +# InChIKey = UGVRJVHOJNYEHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03141200002687583 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0415 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000000010000000010000000001100001010100000001111000000000000000000000000000 +75.0228 0.114982 +77.0384 0.32642 +89.0597 0.10919 +105.0335 17.831897 +110.9991 0.419153 +111.0442 0.128804 +138.9945 53.779899 +217.0415 100 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +64.0065 0.167683 +65.0145 6.438881 +66.0097 0.27219 +68.0254 2.485829 +80.0255 1.516608 +92.0255 33.20233 +106.0285 0.290576 +107.0363 88.118969 +133.0395 0.367091 +134.0472 100 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008960000059232698 +# MSLevel = MS2 +# IonizedPrecursorMass = 403.143 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +55.0189 0.52557 +57.0346 1.169802 +58.006 1.823262 +59.0139 4.271026 +59.9853 1.029911 +71.0139 0.449238 +72.9932 100 +75.0088 44.141703 +84.0454 0.2082 +89.0244 1.720231 +98.0247 0.463229 +101.0244 28.075662 +102.0349 0.283796 +103.0401 14.936447 +111.0007 0.27934 +117.0194 1.783044 +118.0512 0.194967 +118.0663 0.228314 +119.035 0.580084 +184.0852 0.301572 +192.0821 0.474066 +199.032 0.506084 +201.0477 1.829676 +228.0588 0.790097 +242.0745 0.314855 + +# SampleName = 2-Aminobenzothiazole +# InChI = InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) +# InChIKey = UHGULLIUJBCTEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000001000000100010000000000010000000000000001011001010000100000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +59.9901 0.100499 +65.0386 3.28021 +68.9791 0.192479 +80.0495 3.690185 +90.0339 0.137806 +91.0417 0.114642 +92.0495 15.466014 +93.0574 0.862081 +97.0107 0.433555 +108.0028 0.156646 +109.0107 42.079355 +118.0526 4.067194 +119.0605 0.131888 +124.0217 36.237723 +134.006 0.243242 +150.0246 0.314648 +151.0325 100 + +# SampleName = N-Bisdesmethyl Tramadol +# InChI = InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3 +# InChIKey = QNPPIKMBCJUUTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1645 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +50.0151 4.603161 +51.0229 15.591656 +52.0308 5.641236 +53.0022 0.918504 +53.0386 11.823719 +55.0178 1.057833 +55.0542 0.920037 +56.0494 0.505649 +63.0229 4.559522 +64.0307 0.715436 +65.0386 68.498605 +66.0464 0.680233 +67.0542 2.586478 +76.0307 1.861934 +77.0385 15.642701 +78.0464 100 +79.0542 6.952746 +81.0335 0.747606 +81.0698 0.525346 +89.0386 4.818393 +90.0463 1.007011 +91.0542 66.447957 +92.0257 0.69755 +95.0491 27.450871 +102.0464 3.810076 +103.0542 5.462313 +104.0619 0.710893 +105.0335 0.872688 +105.0447 12.858809 +106.0414 4.835201 +107.0491 2.188253 +115.0542 22.638126 +116.0618 3.497847 +121.0648 11.704504 +127.0541 1.722251 +128.0621 8.360282 +129.0697 0.970014 +131.0491 3.224607 +144.057 0.582579 +145.0649 1.686526 +155.0604 2.098114 + +# SampleName = 1-[(4-Chlorophenyl)phenylmethyl]piperazine +# InChI = InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 +# InChIKey = UZKBSZSTDQSMDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04771200002551268 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.131 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100111000100000010100110010001100000101110010011000010011000101101101101011010011101000000000000000000000000000 +63.0228 0.276602 +65.0386 0.633627 +72.9839 0.403974 +89.0386 0.266766 +91.0542 0.153381 +98.9996 0.894937 +114.0465 0.128276 +115.0543 2.956153 +125.0153 0.107762 +126.0465 0.118909 +136.0073 0.151134 +139.0543 2.663952 +140.0619 0.188324 +149.0155 0.643994 +152.0618 0.181064 +162.0229 0.114715 +163.0544 2.130739 +164.0622 5.07242 +165.0699 100 +166.0778 3.104263 +168.057 1.809803 +196.0519 0.598084 +199.0311 0.989063 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01636800004689576 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.2748 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +55.0542 0.557632 +57.0699 0.396711 +65.0386 0.133989 +67.0542 0.374703 +69.0699 2.049191 +77.0383 0.127977 +79.0541 0.211403 +86.0964 33.746724 +91.0541 1.711965 +94.0652 0.381563 +95.0855 0.207145 +105.0335 0.540152 +105.07 0.335721 +106.0651 7.496304 +107.0491 0.243067 +108.0807 0.264537 +117.0572 1.073823 +118.0651 11.094989 +119.073 0.144319 +120.0808 2.988331 +123.044 0.206804 +129.0699 0.201536 +130.0652 3.635911 +131.073 3.549964 +132.0808 7.180907 +133.0648 0.250653 +133.0886 0.504302 +134.0966 0.251072 +144.0808 4.284085 +145.0886 2.403937 +146.0965 29.518899 +151.0392 0.391515 +158.0965 4.070046 +159.1043 3.335983 +160.1121 3.16406 +161.0233 0.152045 +161.0597 0.454892 +161.12 0.322601 +162.1277 17.625305 +172.1121 13.267408 +173.12 3.045143 +174.1278 74.158795 +179.0702 2.191014 +184.1123 0.229069 +186.1277 2.796897 +187.1357 0.829403 +188.1434 1.565429 +189.0546 0.760873 +200.1432 0.287032 +202.1591 3.238957 +228.1749 0.658966 +230.1904 100 +231.1941 0.13011 + +# SampleName = Linezolid +# InChI = InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 +# InChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1511 +# NumPeaks = 170 +# MolecularFingerPrint = 000000000000000000000010000000000000000001000000000000001000010000000000001001010010111001010011010100000110111100011111111001111001111011110111111101011111111111111000000000000000000000000000 +56.0495 23.051648 +60.0444 1.812339 +65.0385 0.244843 +68.0493 0.234027 +72.0443 0.765813 +74.0599 0.338551 +80.0493 0.232065 +83.029 0.463204 +84.0443 2.862964 +85.0521 1.051418 +86.0599 0.201439 +89.0385 0.833939 +90.0338 0.271704 +91.0541 1.514182 +92.0494 0.963774 +96.0371 0.245943 +96.0444 0.446096 +97.0448 1.38135 +98.04 0.76182 +98.06 0.44811 +103.0542 1.37887 +104.0495 3.392568 +105.0446 0.79314 +106.0652 1.016753 +107.0292 0.729668 +108.037 0.365986 +109.032 0.356189 +109.0447 5.310611 +110.04 1.29549 +110.0525 2.372125 +111.0478 6.54621 +112.0557 0.901701 +113.0398 0.255841 +115.0541 6.92976 +116.0494 4.795231 +117.0572 6.004593 +118.065 4.98544 +121.0449 0.415993 +122.04 5.538829 +122.0525 0.288129 +123.0352 0.950309 +123.0477 7.947912 +123.0603 1.192376 +124.0556 11.465455 +125.0509 4.450991 +125.0635 1.20035 +126.0589 0.780834 +126.0713 1.248044 +128.0493 1.267982 +129.0447 0.805801 +129.0572 1.319444 +130.0651 7.021329 +131.0603 5.942976 +131.0729 0.943502 +132.0681 1.383383 +132.0808 0.417592 +133.0447 0.280843 +133.0759 2.68623 +134.0399 1.040915 +134.0599 5.804384 +135.0478 50.510228 +136.0556 29.118919 +137.0509 11.928084 +137.0634 22.085715 +138.0587 3.723256 +138.0713 5.690567 +139.0665 6.490251 +140.0495 0.32665 +140.0744 0.284939 +141.0571 1.206485 +142.0526 1.478628 +142.0651 7.105515 +143.0604 5.128291 +143.0727 1.83185 +144.0557 1.107674 +144.0683 0.778991 +144.0807 3.068737 +145.0646 0.325542 +145.076 1.244278 +146.0401 3.926381 +146.0836 0.306618 +147.0478 2.965155 +147.0918 0.478642 +148.0556 100 +149.0509 15.963368 +149.0635 14.058738 +150.0587 6.539364 +150.0713 13.24675 +151.0665 26.481035 +151.0791 1.338625 +152.0505 1.946707 +152.0743 9.276206 +153.0821 11.929606 +154.04 0.273036 +154.0651 2.88287 +154.0899 0.270289 +155.0602 1.700088 +156.068 4.678255 +156.0806 0.391972 +157.076 4.087946 +158.0839 0.827239 +159.0916 1.552405 +160.0429 0.235127 +160.0558 0.904945 +160.0758 0.472611 +161.0511 1.2451 +161.0634 6.82798 +162.0466 1.614741 +162.0595 2.639644 +162.0712 20.54631 +163.0665 28.338394 +163.0791 2.900785 +164.0506 1.475575 +164.0744 4.414693 +164.0864 1.385047 +165.0822 28.72582 +166.0899 1.296283 +167.0979 2.02189 +168.0681 1.523443 +169.0759 19.899002 +170.0839 2.652505 +170.0958 0.240737 +171.0915 4.604977 +172.0555 6.651531 +173.0509 0.970917 +173.0635 0.479701 +174.0587 26.482686 +174.0712 1.55779 +175.0665 4.566582 +176.0745 4.014483 +176.0871 0.775126 +177.0821 13.513654 +178.09 1.968475 +179.0378 0.48478 +179.0614 4.303543 +179.0977 4.702999 +180.0816 1.629608 +181.0774 2.355149 +181.0895 3.548115 +182.0839 0.7869 +183.0916 0.809236 +185.1075 1.380492 +187.0665 6.91662 +188.0743 1.767159 +189.0822 13.144411 +190.09 2.185556 +191.0978 14.988809 +192.082 0.274993 +192.1052 0.357888 +194.0841 0.222955 +195.0926 9.251304 +196.0642 0.256728 +196.1004 3.985769 +197.0719 1.123058 +197.1076 1.250673 +201.0822 1.18561 +203.098 0.392126 +205.0771 1.098603 +205.1144 0.298854 +207.0925 0.328796 +208.1127 0.201627 +209.1086 2.778188 +210.1121 0.251024 +215.1181 2.296991 +221.1082 0.303091 +223.124 0.333681 +235.1242 0.444725 +238.0985 0.455865 +251.1065 0.29199 +252.1146 0.376684 + +# SampleName = 4-Chlorobenzophenone +# InChI = InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H +# InChIKey = UGVRJVHOJNYEHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03141200002687583 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0415 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000000010000000010000000001100001010100000001111000000000000000000000000000 +50.015 0.452792 +51.0228 0.360556 +53.0386 1.660566 +55.0178 0.14575 +55.0542 0.311087 +75.0226 0.373922 +77.0385 3.070905 +79.0178 0.303718 +80.0256 0.146972 +81.0335 0.140158 +83.049 0.422519 +86.9996 1.818302 +93.0335 0.79968 +94.0413 0.302778 +95.0492 6.380306 +101.0597 0.147987 +105.0335 36.904285 +105.0447 3.481135 +110.9995 0.964173 +111.044 0.692454 +114.9945 0.172983 +128.0022 0.101549 +129.0102 6.946505 +138.9945 100 +139.0055 22.263457 +140.0027 0.151693 +217.0412 0.198945 + +# SampleName = Bupivacaine +# InChI = InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) +# InChIKey = LEBVLXFERQHONN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951600001528277 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2274 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001110010010100000000011101111110110001011000101011101101101111001011110111111000000000000000000000000000 +84.0807 0.31418 +98.0964 0.395989 +140.1434 100 +150.0913 0.505671 +289.2275 19.611928 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +55.0179 0.105412 +57.0335 0.929758 +61.0284 0.407398 +65.0133 0.383743 +67.029 1.871756 +69.0334 0.982114 +71.0127 1.422471 +73.0284 0.524478 +82.0399 0.640547 +85.0284 0.547639 +92.0242 2.944724 +94.0399 9.458149 +109.0508 2.703446 +112.0505 0.754595 +119.0352 35.202694 +136.0618 100 +137.0456 15.099795 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +92.0254 0.29692 +107.0363 0.97573 +134.0472 100 +266.0894 3.007926 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +122.0071 0.657909 +150.0019 100 + +# SampleName = Propoxyphene +# InChI = InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 +# InChIKey = XLMALTXPSGQGBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0051679999728548864 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2271 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000100100000000000101110000011011011001000001001001100111011111111111111000000000000000000000000000 +51.023 0.1148 +53.0386 0.246855 +56.0495 2.649738 +57.0573 0.457894 +58.0652 100 +65.0386 3.546996 +77.0386 0.432765 +79.0542 0.429006 +91.0543 7.992961 +95.0492 0.87701 +102.0467 0.345664 +103.0543 0.775213 +105.0448 0.515633 +105.0701 0.234348 +115.0543 1.197471 +126.0467 0.110193 +127.0543 0.34189 +128.0621 5.858828 +129.0702 0.111347 +141.0703 0.193724 +145.0651 0.226435 +155.0604 0.396579 +165.0701 0.79877 +178.0777 0.3783 +191.0859 0.181911 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +50.0036 0.594442 +56.9805 26.915694 +57.9757 1.191107 +80.9805 4.9199 +90.035 20.810589 +104.9802 0.520603 +106.9962 27.940934 +118.0302 3.633913 +120.9993 14.545465 +122.007 7.498565 +150.002 100 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +106.9962 0.198262 +122.0071 2.331431 +150.0019 100 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +150.0019 100 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03403599993134776 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1599 +# NumPeaks = 187 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +56.9805 0.11661 +63.9625 100 +64.9703 2.174723 +65.9986 2.90761 +66.035 1.651449 +67.0191 0.24787 +68.0143 0.11578 +68.0507 0.744842 +70.0663 0.98126 +72.0092 2.954903 +78.035 0.150111 +79.9574 5.686251 +80.9652 0.229219 +81.0221 0.730848 +82.0297 0.114169 +90.0349 2.013764 +90.986 0.539257 +91.0427 4.769098 +92.0506 32.453826 +93.0016 90.590218 +94.0298 3.609261 +95.0143 0.131838 +96.9993 0.116459 +104.0508 0.119002 +105.022 0.228816 +106.0299 0.268106 +106.0663 0.464302 +107.0377 71.37368 +108.0455 2.237194 +110.0248 2.401778 +118.0301 0.24125 +120.0455 10.149515 +121.0297 0.559871 +121.0532 0.186859 +122.0248 14.149281 +122.0612 89.297032 +123.0325 2.00566 +130.0663 0.115881 +132.033 0.85292 +133.017 0.272536 +133.0406 1.23892 +133.0536 0.224789 +134.0248 8.99748 +134.0613 1.90025 +135.0327 5.382279 +136.0405 1.438867 +137.0482 1.956 +138.0196 1.028679 +139.0098 0.498332 +141.0017 0.504976 +143.0615 2.046736 +145.0408 1.102577 +146.0246 0.221391 +146.0487 0.282906 +146.061 0.578597 +147.0326 0.65997 +147.0566 1.329329 +148.0405 17.902386 +148.0769 4.017184 +150.0199 0.129397 +150.0434 1.847394 +151.0513 5.245935 +152.0354 11.547934 +152.0718 1.018007 +155.0048 12.436117 +156.0126 75.097614 +157.9919 0.448295 +158.0488 0.485898 +159.0564 1.858896 +160.028 0.151269 +161.0358 1.625851 +162.0438 0.798 +162.0562 0.747132 +162.0924 1.906894 +163.0514 1.128099 +164.0354 5.258847 +164.0591 4.191659 +165.0671 1.178211 +166.0511 2.797871 +167.0043 0.21087 +169.9914 0.207472 +170.9996 6.626761 +171.0362 0.556272 +172.0641 1.114683 +173.0357 0.498508 +173.0721 1.105949 +173.9863 0.233447 +174.0434 0.618541 +175.0514 1.427113 +176.0592 0.721812 +176.0715 0.134984 +177.0305 0.709328 +177.0671 4.181616 +179.0462 0.769533 +180.0667 0.483834 +182.0279 0.170045 +183.0565 0.779677 +184.0074 8.253317 +184.0438 86.129472 +185.0152 0.184417 +185.0722 1.233383 +186.0231 80.519308 +187.0515 0.201633 +187.0875 0.67248 +189.0669 2.432736 +189.1037 0.474848 +190.0748 8.135046 +191.0825 0.916498 +193.062 0.649601 +197.9866 1.134089 +198.0231 4.423294 +199.0308 0.224059 +199.0882 0.57603 +200.0022 0.173544 +200.0388 0.259901 +201.0672 0.604472 +202.0749 2.135786 +203.0827 7.761303 +204.0904 4.227727 +205.0622 0.611947 +205.0981 0.980605 +209.0025 0.482374 +210.0105 0.540969 +210.9945 0.131712 +211.0184 1.93151 +212.0025 4.67806 +212.0388 9.876803 +214.0543 1.016874 +214.0761 0.159399 +216.0904 1.556937 +217.062 1.850766 +217.0983 4.544662 +218.1062 1.352712 +219.0777 0.695057 +221.0382 0.155699 +224.026 0.242886 +226.0545 4.617955 +227.0625 0.527302 +229.0287 0.139917 +229.0971 0.289852 +230.0934 0.905801 +231.0775 0.187412 +231.1015 1.390843 +231.1141 0.77278 +232.1089 0.16559 +233.0933 0.862686 +235.0186 0.183939 +236.0263 0.138684 +236.08 0.829135 +237.0339 0.9205 +239.0497 0.669283 +240.0337 13.563007 +240.0698 2.705599 +241.0293 3.49557 +241.0414 0.672404 +244.0295 0.271554 +244.1088 0.20332 +245.117 0.599337 +246.1248 0.533166 +248.1038 0.832508 +249.0347 0.163375 +253.0288 1.337887 +253.0658 0.691533 +255.0449 0.503189 +259.0524 0.492971 +259.1327 0.488415 +260.1042 0.514742 +260.1404 1.19291 +262.1198 0.205258 +264.0992 0.222348 +265.066 0.284189 +266.0371 0.142132 +267.0446 0.684662 +268.0523 0.164407 +269.0603 3.002524 +274.1555 0.215074 +275.1284 0.171983 +276.1361 0.207926 +277.066 0.438126 +281.0602 1.486739 +281.0978 0.1448 +282.0679 2.811311 +295.0757 2.166216 +309.0911 1.529402 +324.1026 0.166295 +328.0978 0.546179 +338.1202 0.134556 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003140000046641944 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0422 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +50.0151 1.540039 +51.0229 0.742195 +53.0022 3.558511 +55.0179 1.359283 +60.9839 0.531208 +65.0022 0.173225 +65.0386 0.986635 +73.0071 0.134006 +74.0151 20.78403 +75.0229 100 +76.0306 2.20474 +79.0178 0.365745 +80.0257 0.258767 +84.9839 10.477784 +86.9996 3.200354 +89.0023 0.136284 +93.0336 1.155818 +94.0414 0.34155 +110.9996 9.805865 +111.044 0.646706 +114.9946 0.391867 +121.0397 0.205458 +129.0102 12.482634 +139.0058 26.198389 +140.0026 0.172896 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025427999958083092 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +230.0364 6.571927 +231.0445 15.119442 +266.0134 97.695325 +294.0082 100 +312.0188 87.160159 + +# SampleName = 2-Aminobenzothiazole +# InChI = InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) +# InChIKey = UHGULLIUJBCTEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000001000000100010000000000010000000000000001011001010000100000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +50.0152 2.600465 +51.023 2.977698 +52.0183 0.420357 +53.0023 3.813207 +53.0386 8.436763 +53.9975 1.013013 +54.0339 0.277013 +54.0464 0.40393 +55.0179 0.44418 +57.9872 0.783366 +58.995 0.358376 +59.9903 3.874649 +62.0151 1.43588 +63.023 14.123349 +64.0182 7.642869 +64.0308 2.279626 +65.0386 100 +66.0464 0.901782 +67.0417 0.534244 +67.9893 1.078396 +68.9794 47.671526 +69.9872 0.756672 +70.9951 0.554006 +75.023 0.331611 +77.0386 4.241945 +78.0337 0.249653 +78.0465 0.10699 +80.0495 26.53818 +80.9794 0.557235 +81.0335 0.406416 +81.9872 2.818835 +82.995 1.396434 +90.0339 6.022678 +91.0417 5.277392 +92.0495 0.887621 +92.9795 1.210308 +93.0575 0.425155 +94.9951 0.500603 +95.0492 5.024376 +96.0029 1.86387 +96.0445 0.288406 +97.0108 2.127426 +105.0448 2.6434 +106.9949 0.600704 +108.0029 7.234539 +109.0108 13.937082 +118.0526 1.682842 +122.0059 0.349741 +123.0137 0.123648 +124.0218 0.926121 +132.9981 0.311749 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03403599993134776 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1599 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +50.0036 0.202328 +63.9625 86.2357 +64.9703 2.895592 +65.9986 10.503376 +66.035 1.905701 +67.0189 0.372648 +68.0143 0.14588 +68.0506 1.478985 +68.9982 0.113052 +72.0092 0.339469 +76.0193 0.144651 +78.0349 0.640942 +79.9574 1.047782 +80.0268 3.120097 +81.022 0.198934 +81.0346 0.111492 +88.0195 0.128266 +90.0349 9.876906 +91.0428 10.499338 +92.0142 3.272335 +92.0506 46.816414 +93.0016 37.243165 +94.0298 2.832551 +95.0139 0.172836 +96.0456 0.132343 +98.061 0.132967 +102.0349 0.545386 +103.0428 0.122044 +104.0144 0.681747 +104.0383 0.143207 +105.022 1.644272 +106.0299 0.908242 +107.0377 100 +108.0454 2.045534 +110.0247 0.462313 +115.0303 0.193648 +117.0459 0.322831 +118.03 1.496851 +119.0376 0.106733 +120.0455 24.909398 +121.0294 0.545347 +121.0535 0.184012 +122.0248 5.642436 +122.0612 12.275114 +123.0326 1.463458 +130.066 0.352752 +131.0376 0.33982 +132.009 0.619155 +132.033 1.455325 +132.0456 0.157524 +133.0169 0.641157 +133.0407 1.199455 +133.0534 1.384599 +134.0248 8.210632 +134.0612 1.445514 +135.0326 6.053938 +136.0404 2.658681 +137.0482 0.427613 +138.0197 0.455272 +143.0616 0.209116 +144.0458 0.588336 +145.0408 1.143319 +146.0249 1.258614 +146.0486 0.367303 +146.061 0.50304 +147.0328 0.714886 +147.0565 2.537612 +148.0405 25.503352 +148.0768 2.896859 +150.0196 1.084686 +150.0436 0.134469 +151.0511 0.349144 +152.0353 5.781879 +152.0717 0.915771 +155.0047 1.840222 +156.0126 7.915811 +158.0484 0.575346 +159.0201 0.102305 +159.0564 1.336421 +160.0281 0.593739 +160.0765 0.126335 +161.0357 3.834028 +162.0435 3.50043 +162.0922 0.208452 +163.0275 0.455311 +163.0514 0.41669 +164.0354 1.399735 +164.059 0.480004 +166.0508 0.391743 +169.9921 0.126823 +170.9997 0.911519 +171.0359 0.800534 +171.0564 0.646326 +172.0642 0.336621 +173.072 0.524593 +174.0433 0.500953 +175.0512 0.848965 +176.0591 0.343858 +176.0716 0.383746 +177.0307 0.136049 +177.0669 1.831269 +182.0278 0.120757 +183.0567 0.634369 +184.0073 3.008937 +184.0437 0.762167 +185.0723 0.470993 +186.0231 0.995957 +187.0513 0.16162 +187.0874 0.167979 +188.0592 0.425058 +189.0666 0.163883 +190.0748 0.124131 +198.0231 0.175508 +201.067 0.501382 +202.0747 0.412575 +203.0825 0.741414 +212.0024 2.346227 +212.0387 0.777323 +215.0827 0.432002 +217.0615 0.130178 +217.0982 0.11274 +229.0976 0.110809 +240.034 0.615117 + +# SampleName = Nateglinide +# InChI = InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 +# InChIKey = OELFLUMRDSZNSF-BRWVUGGUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.2064 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100011110001001011010000000100001111011000111111111111000000000000000000000000000 +57.0699 2.002167 +67.0542 1.47898 +69.0698 7.572547 +83.0855 5.731288 +91.054 0.126466 +103.0541 0.211322 +120.0808 40.93836 +125.1325 55.147264 +149.0597 0.103002 +153.1274 5.017483 +166.0863 100 +272.2009 10.867726 +300.1959 5.558222 +318.2065 77.921665 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03403599993134776 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1599 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +50.0036 6.380047 +63.9625 100 +64.9703 1.562204 +65.0033 0.9594 +65.0397 1.146177 +65.9986 7.400063 +66.0349 1.533187 +67.019 0.202909 +68.0142 0.434338 +74.0037 0.107945 +76.0194 1.602852 +78.0349 0.836697 +80.0268 2.375237 +88.0193 2.862399 +89.0272 0.185214 +90.0349 6.642341 +91.019 0.388455 +91.0428 0.464042 +92.0142 3.033922 +92.0506 10.114319 +93.0016 0.460347 +93.0347 0.709068 +94.0298 1.627748 +95.0139 0.148332 +102.0349 0.163256 +104.0142 1.997963 +104.038 0.381135 +105.022 1.970225 +106.0297 0.639544 +107.0377 6.761111 +108.0456 0.154183 +115.0303 0.659087 +117.0459 0.15243 +118.0299 5.117611 +120.0455 10.221767 +122.0249 0.831107 +122.0612 0.336057 +132.0092 0.150133 +133.0168 0.110479 +133.041 0.495784 +134.0248 0.16219 +135.0327 0.468685 +136.0405 0.151364 +143.025 0.107282 +144.0454 0.442984 +145.0409 0.813246 +146.0249 1.460679 +148.0407 0.708926 +150.0199 0.133954 +160.0284 0.120262 +161.0357 1.073622 + +# SampleName = Propoxyphene +# InChI = InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 +# InChIKey = XLMALTXPSGQGBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0051679999728548864 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2271 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000100100000000000101110000011011011001000001001001100111011111111111111000000000000000000000000000 +56.0495 0.722716 +57.0573 0.128044 +58.0651 100 +65.0386 0.201874 +91.0543 5.103542 +103.0542 0.358467 +105.0699 0.902827 +115.0542 0.267651 +128.0621 2.938176 +141.0701 0.150322 +143.0856 0.777611 +155.0603 0.326254 +165.0705 0.148595 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +50.0151 3.279838 +51.023 3.355718 +52.0182 2.950191 +53.0022 8.145311 +53.0386 44.66609 +53.9975 1.33265 +54.01 0.290775 +54.0339 1.21694 +54.0464 3.664951 +55.0179 1.796961 +56.0495 0.761763 +57.9872 1.545381 +58.995 0.614406 +59.9665 0.665873 +61.0073 1.304156 +62.0151 8.140951 +63.023 84.907743 +64.0182 36.76598 +64.0308 24.625711 +65.0386 100 +66.0464 0.57278 +67.0417 2.191629 +67.9893 1.639557 +68.9794 59.437667 +69.9872 1.928935 +70.995 1.876874 +74.0151 0.975568 +75.0229 0.693411 +76.0182 0.660513 +76.0308 0.292482 +77.0385 1.699325 +78.0338 0.714708 +78.0464 0.592997 +79.0416 0.237485 +80.0495 80.666919 +80.9793 1.599067 +81.0335 2.015753 +81.9872 4.44477 +82.995 1.815157 +90.0339 22.674873 +91.0417 27.195565 +92.0371 0.29101 +92.0495 0.638416 +92.9794 4.242088 +93.9746 0.7747 +94.995 1.661882 +96.0029 1.856743 +96.0443 1.010339 +97.0107 6.119308 +105.0449 0.987411 +106.995 2.106621 +108.0028 6.4913 +108.0444 0.56468 +109.0107 4.867963 +119.0366 2.268456 +122.0059 0.60863 +124.0218 0.20235 +132.998 1.284271 +134.0059 0.319479 + +# SampleName = Bexarotene +# InChI = InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) +# InChIKey = NAVMQTYZDKMPEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.2162 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000000000000001010001001000100110100001011000000000000101001101011000110101101111000000000000000000000000000 +69.0698 2.812802 +83.0856 0.12528 +105.0699 0.180799 +109.1013 0.10932 +111.1168 3.898617 +129.0698 0.111605 +131.0857 0.148231 +135.044 0.289926 +143.0856 0.149263 +145.101 0.274058 +147.0439 0.886595 +149.0596 0.527357 +157.1012 0.248864 +163.0752 0.143039 +171.1166 0.332309 +193.1012 0.220157 +207.1168 0.341751 +221.1324 0.13057 +227.1793 2.104989 +235.1483 0.477885 +237.0909 0.257806 +239.1067 0.493337 +249.1641 0.254913 +251.1067 2.958512 +261.1273 0.109048 +265.1223 3.742518 +275.1431 0.128919 +279.1379 9.961396 +280.1461 0.179464 +281.1537 0.223343 +293.1535 4.995801 +304.2153 0.131904 +305.1901 0.377918 +307.1686 0.193422 +319.17 0.107095 +331.2059 0.347065 +334.1925 1.88846 +349.2161 100 + +# SampleName = 2-Aminobenzothiazole +# InChI = InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) +# InChIKey = UHGULLIUJBCTEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000001000000100010000000000010000000000000001011001010000100000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +50.0151 0.257601 +51.0228 0.10441 +53.0022 0.405367 +53.0386 1.695068 +59.9903 0.46665 +63.023 1.658638 +64.0182 0.21244 +64.0308 0.204329 +65.0386 79.972766 +66.0464 0.555383 +67.0417 0.166934 +68.9794 9.513778 +77.0386 1.085261 +80.0495 38.048505 +81.0336 0.232921 +82.995 0.918048 +90.0339 4.573429 +91.0417 5.317279 +92.0496 12.019395 +93.0574 1.497437 +95.0492 2.111117 +96.0029 0.374993 +96.0445 0.1696 +97.0108 4.171519 +105.0449 1.147485 +106.995 0.628596 +108.0029 3.654111 +109.0108 100 +110.0186 0.389772 +118.0526 13.540199 +119.0605 0.585187 +123.0138 0.351214 +124.0217 23.740679 +132.9981 0.195462 +134.006 1.134929 +135.0139 0.224736 +150.0248 0.730537 +151.0326 11.959626 + +# SampleName = 2-Aminobenzothiazole +# InChI = InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) +# InChIKey = UHGULLIUJBCTEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000001000000100010000000000010000000000000001011001010000100000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +50.0152 0.653197 +51.023 0.518775 +53.0023 1.293285 +53.0386 4.538 +53.9975 0.29865 +54.0465 0.12958 +57.9873 0.101038 +59.9903 1.468315 +62.0151 0.267564 +63.023 6.236234 +64.0182 1.923047 +64.0308 0.922308 +65.0386 100 +66.0464 0.916377 +67.0417 0.220713 +68.9794 22.78441 +69.9872 0.155099 +70.9951 0.237014 +77.0386 3.02582 +80.0495 32.191624 +81.0336 0.351262 +81.9872 0.575213 +82.995 1.344861 +90.0339 6.606092 +91.0417 7.106865 +92.0496 2.46206 +92.9795 0.276425 +93.0574 0.908553 +94.9951 0.212738 +95.0492 3.964617 +96.0029 1.177793 +96.0445 0.275439 +97.0108 3.185281 +105.0448 2.098736 +106.995 0.780147 +108.0029 5.912632 +109.0108 38.923703 +118.0526 5.296072 +119.0605 0.232847 +122.0061 0.176188 +123.0139 0.435798 +124.0217 4.08295 +132.9981 0.25971 +134.006 0.460464 +150.0249 0.262148 +151.0326 1.038357 + +# SampleName = Propoxyphene +# InChI = InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 +# InChIKey = XLMALTXPSGQGBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0051679999728548864 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2271 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000100100000000000101110000011011011001000001001001100111011111111111111000000000000000000000000000 +56.0495 0.502328 +58.0651 100 +91.0543 3.822745 +103.0542 0.175327 +105.0699 0.779972 +115.0544 0.140902 +128.0621 1.570028 +143.0856 2.025892 +155.0608 0.129362 +166.0782 0.140971 + +# SampleName = Benproperine +# InChI = InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3 +# InChIKey = JTUQXGZRVLWBCR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048400001011032 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.2165 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000110000000010010100000001101110110100110011111000000011000011101101011011110111111000000000000000000000000000 +84.0807 0.775559 +85.0886 1.487633 +86.0964 2.1104 +91.0541 1.271596 +107.0491 1.113376 +112.1119 0.30782 +119.0855 0.992409 +126.1277 23.134728 +131.0856 0.12899 +147.0805 0.667894 +183.0807 0.119589 +310.2165 100 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01636800004689576 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.2748 +# NumPeaks = 102 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +50.015 0.207301 +51.0228 0.279227 +52.0183 0.113775 +53.0022 1.303305 +53.0386 0.53085 +53.9975 0.118621 +54.0338 0.215468 +55.0543 4.224221 +56.0495 0.223579 +57.0699 1.341608 +63.0227 0.347606 +65.0386 3.872002 +67.0416 0.176756 +67.0542 2.754403 +67.9892 0.219565 +68.0494 0.118702 +69.0699 4.762832 +70.0651 0.107691 +77.0384 2.278589 +78.0464 0.165242 +79.0542 4.52244 +80.0495 0.473241 +81.0699 0.125756 +82.0651 0.866608 +84.0808 0.604697 +86.0964 9.680168 +89.0385 0.747354 +90.0464 0.496282 +91.0543 51.433066 +92.0496 0.138259 +92.0622 0.411714 +93.0573 1.583119 +93.07 0.845707 +94.0652 1.686814 +95.0492 2.665976 +95.0856 0.174394 +101.0383 0.12604 +103.0543 2.266977 +104.0495 2.195865 +104.0622 0.854118 +105.0336 10.903755 +105.0447 1.393215 +105.0699 6.185273 +106.0652 40.572412 +107.0493 1.521683 +107.073 0.633618 +108.0808 0.733518 +109.065 1.975968 +115.0543 3.193723 +116.0496 0.472395 +116.062 0.53724 +117.0573 47.849349 +117.0697 2.605428 +118.0651 98.006719 +119.0605 1.594087 +119.073 1.800692 +119.0854 0.485814 +120.0808 15.893847 +123.0441 2.21034 +128.0494 0.475174 +128.0622 1.479885 +129.057 0.201701 +129.0698 3.250566 +130.0652 88.244767 +131.073 55.584635 +132.0808 36.473027 +133.0648 0.204745 +133.0887 1.586077 +134.0964 0.717546 +141.0702 0.201378 +142.065 0.141635 +142.0777 0.832058 +143.073 4.77032 +144.0809 75.635313 +145.0887 12.677211 +146.0965 60.441362 +151.0389 0.235267 +155.0605 0.54021 +156.0808 1.00161 +157.0886 2.506141 +158.0965 45.136179 +159.1043 12.802553 +160.1121 5.146008 +161.0233 1.169342 +161.12 0.181865 +162.1278 5.727171 +168.0808 0.150713 +170.0962 1.737552 +171.1043 1.299222 +172.1121 100 +173.1201 2.116307 +174.1278 33.445055 +179.0702 0.445407 +184.1121 1.95487 +185.12 0.162005 +186.1278 16.175471 +187.1357 0.430058 +188.1434 0.744994 +200.1431 0.771495 +202.1588 0.804547 +214.1592 0.613086 +230.1904 5.218842 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0717 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +108.0217 0.624623 +121.0295 0.167785 +122.0374 100 +123.0451 8.153082 +124.0165 3.171959 +136.0165 0.761064 +137.0244 5.819525 +152.0716 96.230834 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +50.0036 2.410796 +56.9805 100 +80.9805 20.662704 +81.9757 1.729034 +90.0349 45.553825 +106.9962 21.885502 +120.9993 20.020905 +150.0021 15.241999 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +57.0335 0.742384 +61.0284 0.285463 +65.0134 0.115737 +67.0289 0.289354 +69.0335 0.695516 +71.0127 0.766855 +73.0284 0.43999 +85.0284 0.512799 +92.0243 0.438039 +94.0399 3.104722 +97.0284 0.108164 +109.0509 0.757253 +112.0506 0.192856 +119.0352 8.799137 +136.0618 100 +137.0456 4.657168 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +56.9805 0.540002 +90.0349 1.448732 +106.9962 3.875426 +118.03 0.7687 +120.9993 1.060823 +122.0071 6.128384 +150.002 100 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03903999999010921 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.1576 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +56.0493 0.299678 +58.0651 1.791994 +68.0494 0.110777 +69.0572 0.160093 +70.065 0.370327 +71.0729 0.249652 +72.0807 0.176763 +73.0885 1.008568 +83.0602 0.146247 +84.0682 1.551408 +84.0807 1.055684 +85.076 0.106336 +86.06 0.189899 +97.076 1.47483 +99.0917 8.718735 +104.0618 0.30396 +111.0916 1.010186 +112.0995 9.195702 +113.1073 0.118777 +114.0913 1.09101 +130.0651 0.121832 +132.0655 6.004434 +138.0232 0.180639 +146.0812 18.329126 +147.089 0.564741 +148.0968 0.182915 +158.0811 0.358781 +159.0917 0.511229 +160.0968 0.848104 +164.0263 0.128702 +165.0693 0.629814 +166.0774 0.580783 +173.1048 0.308778 +179.0856 0.705828 +185.0921 0.195786 +186.1 0.238743 +187.1077 10.46538 +188.1159 0.118854 +189.0464 0.227938 +189.1234 0.219503 +201.0465 100 +206.0964 3.248782 +214.0543 0.151084 +216.0574 1.507464 +217.0415 1.799516 +228.0574 3.883811 +229.0653 9.388597 +240.0574 11.254502 +241.0653 21.783638 +242.073 25.587462 +254.0731 0.17955 +268.0885 0.255002 +271.0991 0.176515 +283.0996 1.610562 +284.1074 3.570882 +285.1155 1.071648 +286.1238 0.238263 +299.1309 17.687387 +311.1309 0.296534 +312.1389 2.443724 +313.1466 2.111578 +387.1471 1.590865 +388.1549 2.261519 +405.1577 31.555247 + +# SampleName = 4-Chlorobenzophenone +# InChI = InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H +# InChIKey = UGVRJVHOJNYEHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03141200002687583 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0415 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000000010000000010000000001100001010100000001111000000000000000000000000000 +50.0151 5.80773 +51.0229 3.173394 +53.0022 5.622894 +53.0386 8.328359 +55.0179 1.249674 +55.0542 0.643492 +60.9839 0.30139 +65.0022 0.2837 +65.0386 1.680357 +74.0151 9.170922 +75.0229 100 +76.0307 1.326942 +77.0385 22.198959 +79.0178 1.244226 +80.0257 0.802349 +81.0335 0.819119 +84.984 7.403814 +86.9996 8.9146 +93.0336 3.366181 +94.0413 1.605562 +95.0492 37.554197 +98.0362 0.218238 +105.0336 4.096881 +105.0448 19.234587 +108.0206 0.221354 +109.0648 0.192087 +110.9996 20.866386 +111.0441 1.812569 +114.9946 0.923282 +121.0395 0.535709 +128.0023 0.351334 +129.0102 36.843387 +138.9948 5.797572 +139.0058 79.410071 +140.0029 0.531161 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01636800004689576 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.2748 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +50.0151 0.574102 +51.0228 0.649482 +53.0022 1.158004 +53.0386 1.929968 +53.9974 0.231011 +54.0338 0.144208 +55.0543 2.691888 +56.0495 0.304518 +57.0699 0.269221 +63.0228 0.583416 +65.0386 11.544183 +66.0464 0.792682 +67.0417 0.290266 +67.0542 1.579277 +67.9893 0.137587 +68.0495 0.115603 +69.0699 0.477311 +77.0385 4.153159 +78.0464 0.799164 +79.0542 6.111912 +80.0494 0.400198 +81.0335 0.254437 +82.0651 0.394877 +84.0808 0.233638 +86.0964 0.500423 +89.0386 2.865353 +90.0465 7.310082 +91.0543 63.571623 +92.0495 0.117375 +92.0621 0.466259 +93.0574 1.405786 +93.0699 0.415315 +94.0653 0.558249 +95.0492 7.306139 +96.0443 0.288002 +102.0464 0.368456 +103.0543 8.154826 +104.0495 2.090978 +104.0621 1.027705 +105.0335 5.475169 +105.0448 4.179916 +105.0699 4.161231 +106.0652 14.496294 +107.0494 0.469887 +107.0729 0.299466 +109.0649 1.13794 +115.0543 8.58857 +116.0495 1.01077 +116.062 1.122792 +117.0573 50.493877 +117.0698 4.65801 +118.0651 32.903682 +119.0604 0.599782 +119.0729 0.692856 +120.0808 2.568707 +123.0441 0.393933 +127.0541 0.448471 +128.0495 1.789216 +128.0621 1.554212 +129.0575 0.524926 +129.0698 1.434524 +130.0652 100 +131.073 19.632412 +132.0808 8.520171 +141.07 0.487185 +142.0651 0.979646 +142.0775 0.120086 +143.073 12.869167 +144.0808 53.171891 +145.065 0.609601 +145.0887 2.031023 +146.0599 1.026805 +146.0965 3.614113 +154.0651 0.138646 +155.0605 1.315129 +155.0728 0.103707 +156.0808 2.285469 +157.0887 2.742067 +158.0965 20.597531 +159.1043 0.695672 +160.0758 0.103615 +160.1121 0.479816 +168.0807 0.244378 +170.0965 2.330736 +171.1044 0.734196 +172.1121 18.418018 +174.1277 0.677289 +184.1122 0.733047 +186.1278 2.330183 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +92.0255 1.117568 +107.0363 3.62762 +134.0472 100 + +# SampleName = 4-Chlorobenzophenone +# InChI = InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H +# InChIKey = UGVRJVHOJNYEHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03141200002687583 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0415 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000000010000000010000000001100001010100000001111000000000000000000000000000 +50.0151 7.357267 +51.023 4.121644 +53.0022 3.052367 +53.0386 3.511367 +55.0178 0.393364 +55.0542 0.226121 +60.984 0.468813 +61.0072 0.145282 +65.0022 0.503485 +65.0386 1.086465 +73.0071 0.118814 +74.0151 24.45513 +75.0229 100 +76.0307 2.393851 +77.0385 10.950454 +79.0178 0.253155 +80.0256 0.207915 +81.0335 0.389314 +84.9839 11.034434 +86.9996 2.267004 +89.0021 0.203822 +93.0335 0.784861 +94.0414 0.544391 +95.0492 15.157105 +105.0448 8.207956 +110.9996 7.129112 +111.0441 0.474101 +114.9946 0.165825 +121.0396 0.161441 +129.0102 8.1909 +139.0058 16.978944 +140.0028 0.183028 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003140000046641944 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0422 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +55.0179 0.279115 +72.0443 10.02959 +75.0227 0.174454 +90.0549 0.102875 +110.9991 0.493415 +138.9945 73.62324 +156.0211 0.170811 +168.0211 18.440215 +182.0366 0.248323 +186.0317 0.188729 +210.0316 100 +228.0422 20.358934 + +# SampleName = 4-Chlorobenzophenone +# InChI = InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H +# InChIKey = UGVRJVHOJNYEHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03141200002687583 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0415 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000000010000000010000000001100001010100000001111000000000000000000000000000 +50.0151 15.559861 +51.023 8.169669 +53.0022 2.104388 +53.0386 1.972144 +55.0179 0.17482 +60.984 1.226278 +61.0072 0.307908 +63.0229 0.298472 +65.0022 1.38197 +65.0386 0.512814 +66.01 0.319154 +73.0072 0.182585 +74.0151 61.946401 +75.0229 100 +76.0307 3.604414 +77.0385 6.969941 +81.0336 0.274652 +84.984 14.571178 +86.9997 0.462977 +89.0022 0.528309 +94.0413 0.194566 +95.0492 7.715686 +105.0448 4.333518 +110.9996 2.644903 +111.0441 0.213139 +129.0102 2.349622 +139.0058 4.512868 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003140000046641944 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0422 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +50.0151 0.589381 +51.0229 0.474499 +53.0021 0.182647 +55.0178 1.29765 +72.0443 1.075357 +73.0284 0.226586 +75.0228 1.377137 +79.0178 0.565557 +80.0256 0.275985 +86.9996 3.894156 +93.0335 1.422868 +94.0413 0.535288 +110.9995 2.126448 +111.044 0.666888 +113.0152 0.126497 +114.9945 0.451346 +121.0397 0.221265 +129.0101 14.466882 +138.0108 0.139008 +138.9945 100 +139.0055 39.802986 +140.0028 0.27954 +156.021 0.482502 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003140000046641944 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0422 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +50.0149 0.227108 +51.0229 0.149843 +55.0179 0.679353 +72.0444 1.122963 +73.0284 0.168334 +75.0226 0.284104 +79.0179 0.103379 +86.9996 0.901915 +93.0335 0.373637 +110.9995 0.664348 +111.044 0.17187 +129.0102 3.190865 +138.9945 100 +139.0054 10.63003 +156.021 0.703164 +168.021 0.187387 +182.037 0.122708 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.022103999981482048 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0895 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +65.0145 1.615979 +68.0255 0.512271 +79.0176 0.132573 +80.0254 0.832724 +92.0255 12.873783 +107.0363 44.506026 +117.0206 0.143358 +133.0396 0.193349 +134.0472 100 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003140000046641944 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0422 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +50.0151 2.424104 +51.0229 1.808934 +53.0022 5.382162 +55.0179 3.462422 +60.9839 0.239774 +61.0072 0.100608 +62.9632 0.180939 +65.0386 1.540191 +72.0443 0.463484 +73.0284 0.235745 +74.0151 6.81388 +75.0229 84.348515 +76.0306 0.947177 +77.0386 0.176937 +79.0178 1.498034 +80.0256 0.850039 +84.9839 5.97069 +86.9996 12.006837 +88.9787 0.102483 +93.0335 3.966289 +94.0413 1.459317 +98.0363 0.164809 +110.9996 20.357766 +111.044 2.270416 +114.9946 1.165455 +121.0396 0.791677 +128.002 0.348309 +129.0102 46.870518 +138.9947 14.877787 +139.0057 100 +140.0028 0.785182 + +# SampleName = 1-[(4-Chlorophenyl)phenylmethyl]piperazine +# InChI = InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 +# InChIKey = UZKBSZSTDQSMDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04771200002551268 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.131 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100111000100000010100110010001100000101110010011000010011000101101101101011010011101000000000000000000000000000 +63.0228 0.106282 +98.9996 0.252902 +115.0542 0.508616 +139.0543 0.359645 +152.0622 0.108149 +163.0537 0.214819 +164.0621 1.231968 +165.07 100 +166.0777 44.789652 +168.0569 0.35252 +183.081 0.169353 +186.023 0.10235 +193.0761 0.298317 +196.0517 0.135737 +199.031 1.994962 +201.0466 0.540496 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04485999997427825 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0276 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +59.0138 0.165329 +71.0139 2.559601 +111.0005 0.147147 +154.0066 100 +155.0098 0.167495 +182.0382 0.288692 +226.0278 34.20004 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003140000046641944 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0422 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +50.0151 3.957108 +51.023 1.101932 +53.0022 1.915542 +55.0179 0.828847 +60.9839 0.965507 +61.0072 0.299062 +63.023 0.289504 +65.0021 0.561332 +65.0386 0.752138 +66.01 0.145159 +72.9839 0.16668 +73.0072 0.199783 +74.0151 53.87773 +75.0229 100 +76.0307 3.52436 +84.9839 14.500718 +86.9996 0.706676 +89.0022 0.409245 +93.0334 0.227265 +110.9996 3.252751 +111.0441 0.223897 +129.0102 3.181698 +139.0057 6.082588 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04485999997427825 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0276 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +59.0138 0.130805 +71.0139 2.860113 +111.0002 0.185363 +154.0066 72.934675 +182.0379 0.280745 +226.0277 100 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04485999997427825 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0276 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +59.0139 62.018366 +71.014 69.779725 +111.0007 100 +154.0068 78.031464 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04485999997427825 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0276 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +59.0139 0.531957 +71.0139 2.419515 +111.0008 0.314734 +154.0066 100 +155.01 0.16184 +182.0379 0.182345 +226.0277 3.145707 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04485999997427825 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0276 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +59.0139 77.17152 +111.0009 100 + +# SampleName = Venlafaxine N-Oxide +# InChI = InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = LASJEFFANGIOGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001001000010010000000000110001101100100101010000000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +62.06 0.372575 +121.0647 18.127449 +135.0802 0.2431 +178.1225 1.986748 +215.143 1.728057 +233.1535 4.299903 +276.1959 0.654225 +294.2063 100 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02542800001492651 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +196.0755 0.122588 +230.0368 17.853143 +231.0445 100 +266.0133 41.087018 +277.0505 0.13619 +294.0082 2.348296 +312.0188 0.573159 + +# SampleName = N-Nitrosodiphenylamine +# InChI = InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +# InChIKey = UBUCNCOMADRQHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +65.0386 0.656569 +66.0464 67.41295 +77.0383 0.395017 +91.0416 0.23797 +95.049 0.279095 +104.0494 27.98616 +142.0776 0.275998 +143.073 0.476518 +154.0652 0.286935 +167.0723 0.251799 +168.0808 39.973826 +169.0885 100 + +# SampleName = Meptazinol +# InChI = InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 +# InChIKey = JLICHNCFTLFZJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010001000000001000000000110000001000000100000001001111110100110001111000000011100011001111011011110111111000000000000000000000000000 +107.0488 1.066478 +121.0645 0.216425 +126.1274 0.171478 +133.0647 0.184953 +147.0803 0.134777 +161.0958 0.186961 +234.1851 100 + +# SampleName = N-Nitrosomethylaniline +# InChI = InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3 +# InChIKey = MAXCWSIJKVASQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000001100000001000000000100001010010100000100101000000101000101000001010111111000000000000000000000000000 +59.024 0.807358 +65.0386 0.216329 +66.0464 48.046661 +77.0383 0.413888 +80.062 1.873812 +93.07 0.198 +95.0491 0.767563 +105.0448 0.391743 +106.0651 0.653636 +107.073 100 +137.071 87.974735 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019531999953414925 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1594 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +143.0731 1.134166 +144.0809 1.206254 +156.0809 0.103717 +157.0887 0.158232 +168.0806 0.103837 +172.1121 100 +181.0882 0.102392 +182.0966 0.582399 +195.104 0.28976 +196.1122 0.512613 +197.12 0.150896 +198.1275 0.1236 +200.1432 0.138869 +209.1202 0.121034 +210.1278 5.228739 +211.1356 0.584462 +223.0999 0.238504 +224.1434 3.683752 +226.1229 0.159811 +226.1589 0.756388 +228.1384 1.688561 +229.1418 0.754723 +241.1096 0.18496 +242.1541 0.29945 +252.1384 2.797251 +270.1489 9.048525 +288.1594 0.345716 + +# SampleName = N-Nitrosomethylaniline +# InChI = InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3 +# InChIKey = MAXCWSIJKVASQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000001100000001000000000100001010010100000100101000000101000101000001010111111000000000000000000000000000 +59.024 0.864269 +65.0385 0.219484 +66.0464 48.545 +77.0382 0.52726 +80.062 1.640779 +93.0699 0.154643 +95.0491 0.682868 +105.0447 0.397286 +106.0652 0.83579 +107.073 100 +137.071 87.582861 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022571999977571977 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +194.0612 1.853501 +230.0379 7.194361 +266.0145 100 +310.0046 13.396003 + +# SampleName = 2-Aminobenzothiazole +# InChI = InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) +# InChIKey = UHGULLIUJBCTEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000001000000100010000000000010000000000000001011001010000100000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +53.0386 0.203145 +63.0229 0.20939 +65.0386 18.417393 +68.9793 1.38486 +77.0386 0.184123 +80.0495 15.936685 +82.995 0.140041 +90.0339 0.902317 +91.0418 1.020477 +92.0495 25.136576 +93.0574 2.009869 +95.0493 0.188019 +97.0108 1.768314 +108.0029 0.65635 +109.0108 100 +110.0186 0.243755 +111.0263 0.166945 +118.0526 11.818882 +119.0605 0.386235 +123.0139 0.14001 +124.0217 54.452235 +134.006 0.80645 +150.0247 0.802143 +151.0326 72.762152 + +# SampleName = 2-Aminobenzothiazole +# InChI = InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) +# InChIKey = UHGULLIUJBCTEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000100010000000000010000000000000001011001010000100000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +124.0217 0.223595 +151.0325 100 + +# SampleName = N-Bisdesmethyl Tramadol +# InChI = InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3 +# InChIKey = QNPPIKMBCJUUTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1645 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +51.0228 0.238207 +53.0386 1.932074 +55.0543 0.835986 +56.0495 0.157827 +65.0386 1.927502 +67.0542 0.986665 +77.0385 1.799941 +78.0463 2.123728 +79.0542 4.645076 +81.0699 7.085148 +91.0543 28.197814 +93.0699 1.483523 +95.0491 3.820321 +103.0543 0.226913 +105.0333 0.122189 +105.0448 2.265813 +105.0698 0.218475 +106.0413 1.855986 +107.0492 0.700365 +109.0648 1.46729 +115.0542 0.904574 +116.0619 0.669027 +117.0699 0.818565 +119.0604 0.907164 +121.0648 100 +128.062 0.672328 +129.0695 0.916003 +131.0493 0.216481 +132.057 0.684841 +133.0647 0.17739 +135.0803 0.556306 +144.057 1.423796 +145.0648 0.637655 +147.0805 2.116399 +155.0601 0.242532 +158.0726 0.6066 +159.0805 0.659962 + +# SampleName = Linezolid +# InChI = InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 +# InChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1511 +# NumPeaks = 167 +# MolecularFingerPrint = 000000000000000000000010000000000000000001000000000000001000010000000000001001010010111001010011010100000110111100011111111001111001111011110111111101011111111111111000000000000000000000000000 +56.0495 17.53216 +60.0444 1.299022 +65.0386 0.87049 +68.0494 0.24542 +72.0444 0.388378 +75.0229 0.797346 +77.0386 0.686879 +78.0338 0.292197 +79.0292 0.3066 +79.0542 0.244139 +80.0495 0.17938 +83.0291 2.448734 +84.037 0.639929 +84.0444 1.535308 +85.0522 0.247007 +89.0385 3.594409 +90.0338 0.980473 +91.0541 3.262508 +92.0494 1.322372 +95.0491 2.210453 +96.0369 1.29887 +96.0443 1.07049 +97.0448 2.621041 +98.0399 1.451011 +103.0542 3.791956 +104.0495 4.06988 +105.0445 1.398434 +105.0573 0.212906 +106.0651 1.77964 +107.0291 3.199605 +108.0243 0.802982 +108.0369 3.670376 +109.0322 1.583623 +109.0448 12.621814 +110.0399 3.147027 +110.0526 3.706523 +111.0478 9.935025 +112.0558 1.474758 +113.0397 0.920019 +115.0541 12.910028 +116.0494 6.723642 +117.0447 1.042804 +117.0572 10.634864 +118.065 5.406065 +119.0729 0.198232 +120.037 0.265221 +121.0448 1.037898 +122.04 13.492535 +122.0524 1.243287 +123.0354 0.799575 +123.0477 9.781382 +123.0601 1.226853 +124.0556 14.875386 +125.0509 6.538553 +125.0634 1.354414 +126.034 0.216554 +126.0588 0.957044 +126.0712 0.39811 +128.0495 3.450854 +129.0446 2.160259 +129.0573 2.374002 +130.0651 8.548321 +131.0603 5.129065 +131.0728 0.858389 +132.0442 0.672814 +132.068 2.386559 +132.0808 0.734519 +133.0447 1.601983 +133.0523 0.246534 +133.0759 2.067225 +134.0399 2.938735 +134.0599 7.423297 +135.0478 60.893722 +136.0556 32.961551 +137.0509 11.866741 +137.0634 16.709665 +138.0587 4.313094 +138.0713 5.212428 +139.0665 4.665449 +140.0269 0.359349 +140.0496 1.331825 +141.0572 2.35248 +142.0526 2.631124 +142.0651 7.002195 +143.0604 3.47582 +143.0729 2.494783 +144.0445 0.249006 +144.0558 0.996485 +144.0683 0.914214 +144.0807 1.926908 +145.0444 0.242646 +145.0645 0.176086 +145.0761 1.54959 +146.0399 4.096685 +146.0523 0.249135 +146.06 0.994628 +147.0479 5.818591 +148.0556 100 +149.0509 10.170602 +149.0636 6.699432 +150.0588 7.179312 +150.0713 11.534117 +151.0665 17.913314 +151.0792 0.978079 +152.0504 2.294903 +152.0743 6.847612 +153.0583 0.21085 +153.0821 3.660591 +154.04 1.151187 +154.065 1.668541 +155.0375 0.729737 +155.0603 1.964099 +155.0728 0.207057 +156.0681 4.806599 +157.0759 2.901825 +158.084 0.181477 +159.0918 0.870895 +160.0432 0.171778 +160.0555 2.056656 +160.0758 0.292162 +161.051 1.13579 +161.0634 7.793018 +162.0463 1.745111 +162.0589 3.076997 +162.0712 11.239548 +163.0665 15.264734 +163.0788 0.803221 +164.0504 1.688066 +164.0743 2.076121 +164.0869 0.808382 +165.0822 15.619535 +166.0902 0.906004 +167.061 0.29245 +167.0977 0.953943 +168.0681 2.956514 +169.0759 13.002003 +170.0838 1.134197 +171.0914 2.050071 +172.0556 4.321614 +173.051 3.176075 +173.0635 0.69739 +174.0587 17.505119 +174.0714 1.45929 +175.0666 4.605488 +176.0747 2.122695 +176.0866 0.250239 +177.0822 7.331922 +178.0901 0.890493 +179.0375 1.276721 +179.0615 2.534239 +179.0979 1.436596 +180.0817 0.369406 +181.077 1.564435 +181.0897 0.385282 +183.0916 0.79438 +187.0666 6.554083 +188.0745 0.656019 +188.0869 0.222263 +189.0822 7.369172 +190.0898 0.338229 +191.0976 3.202082 +195.0925 2.174061 +196.1004 0.423391 +201.0819 1.126644 +203.0978 0.298278 +209.1083 0.251361 +215.118 0.307718 + +# SampleName = N-Bisdesmethyl Tramadol +# InChI = InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3 +# InChIKey = QNPPIKMBCJUUTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1645 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +53.0386 0.638617 +55.0542 0.651744 +65.0385 0.17908 +67.0542 0.595236 +77.0384 0.512446 +78.0463 0.523858 +79.0542 2.643233 +81.0699 9.021488 +91.0542 9.852099 +93.0699 1.742142 +95.0491 1.030449 +105.0448 0.709507 +105.0699 0.175875 +106.0413 0.545901 +107.0491 0.492443 +109.0648 1.060464 +115.0543 0.328969 +117.0698 0.479234 +119.0603 0.606627 +121.0648 100 +129.0699 0.482014 +132.0569 0.398843 +133.0645 0.111467 +135.0804 0.600887 +144.057 0.848652 +145.0647 0.36405 +147.0804 3.595676 +158.0727 0.450735 +159.0804 0.739036 +160.0885 0.381755 +173.0963 0.115305 +189.1276 0.839634 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0179640000510517 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1744 +# NumPeaks = 178 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +50.0151 2.557516 +51.0103 0.190362 +51.0229 1.372732 +52.0182 4.339208 +52.0308 0.636888 +53.0022 11.100495 +53.0386 7.570465 +54.0339 11.467356 +54.0464 1.797327 +55.0179 3.648369 +55.0542 0.69002 +56.0495 3.349446 +56.9794 0.805766 +57.0336 0.602277 +57.9872 1.531172 +58.0288 1.859239 +58.0652 0.811429 +58.995 3.815836 +59.9665 0.165478 +59.9903 0.6881 +62.0151 1.037905 +63.023 4.965528 +64.0182 7.921428 +64.0308 6.623505 +65.026 8.364433 +65.0386 31.9735 +66.0338 11.117237 +66.0464 100 +67.0178 1.407656 +67.0417 12.35959 +67.0542 2.190093 +68.0131 8.966882 +68.0495 6.342764 +68.9793 12.39289 +68.9971 0.685748 +69.0335 1.254499 +69.9872 4.034313 +70.0287 0.938582 +70.0651 13.145297 +70.995 3.465972 +71.9903 0.251675 +73.0106 0.247096 +74.06 4.52072 +74.9899 1.027341 +75.0103 0.168907 +75.0229 0.796312 +76.0181 4.134948 +76.0307 0.306459 +77.0022 0.281706 +77.026 2.628665 +77.0386 1.134194 +78.0338 19.308012 +79.0178 5.900084 +79.0416 7.540865 +80.0131 5.152267 +80.0494 6.428084 +80.9794 0.859972 +81.0335 10.558966 +81.9747 0.180745 +81.9871 1.322688 +82.0287 1.347878 +82.0415 0.258656 +82.0651 0.999801 +82.995 10.898883 +83.9903 1.409659 +84.0028 1.177295 +84.0809 0.219426 +84.9743 2.907912 +85.0106 6.624739 +86.0058 1.987591 +86.99 0.940543 +89.026 2.31018 +90.0339 2.849745 +91.0417 28.964908 +92.0495 26.304616 +92.9794 0.957571 +93.021 2.411147 +93.0336 0.815591 +93.0573 13.337378 +94.0288 10.537417 +94.0413 8.643254 +94.0652 1.78879 +94.995 3.771998 +95.0161 0.490865 +95.0366 2.63901 +95.0491 1.699385 +95.9903 0.583078 +96.0444 6.186695 +96.0808 1.833356 +96.9981 7.90017 +97.0106 0.902946 +97.9821 5.289351 +98.006 1.916226 +98.0965 13.736003 +98.9899 1.97197 +103.0417 0.285072 +104.0131 6.774633 +104.0495 0.963095 +105.0211 0.246825 +105.0335 0.569177 +105.0449 0.890758 +106.0288 32.836493 +106.9824 2.19261 +107.0128 38.075556 +107.0366 13.678049 +107.9902 17.114933 +108.0444 6.473418 +108.9743 0.937724 +108.998 0.57094 +109.0283 1.151457 +109.0522 0.590469 +110.0059 13.526948 +110.06 2.508863 +110.9899 1.334271 +111.0012 1.087745 +111.0137 0.22589 +111.0318 0.194632 +111.9851 0.92143 +112.0216 1.373525 +112.0393 1.159496 +113.0055 3.021967 +114.0915 1.051332 +117.0209 1.604081 +118.0287 0.19102 +119.0367 0.976239 +119.0604 0.201143 +119.9904 1.946774 +120.0444 26.368131 +121.0523 29.948599 +122.0059 4.306067 +122.0239 1.986229 +122.0362 20.393898 +122.9898 0.938198 +123.0316 0.145211 +124.0393 1.200777 +124.993 10.707493 +125.0055 1.438001 +125.0235 0.628811 +125.9771 0.320309 +127.0264 0.29167 +129.996 0.1904 +132.008 76.286927 +133.0159 0.817351 +133.0284 0.725018 +134.0236 0.782814 +135.0315 0.729537 +135.9853 1.667725 +136.0395 0.215634 +137.0238 0.149357 +138.0009 2.401933 +138.0184 1.48197 +139.0087 0.819625 +140.0165 6.912605 +140.0342 1.268788 +141.0005 1.149832 +143.0037 0.630867 +143.9876 0.266467 +147.0315 11.540062 +148.003 2.37617 +148.0394 3.277344 +149.0233 1.071133 +149.0472 10.755042 +150.0008 5.339699 +150.0186 11.705347 +150.0551 1.090503 +151.0264 0.592817 +152.0343 0.291748 +152.988 1.390152 +153.0421 0.181299 +158.0273 0.155846 +163.0266 0.723464 +164.0344 0.772213 +165.9958 0.259873 +166.0136 1.124567 +168.0114 6.680678 +170.9982 0.488758 +177.9957 3.334655 +196.0062 2.98897 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022571999977571977 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +50.0035 0.958095 +115.0554 5.710256 +124.9799 0.894095 +140.0507 9.374539 +160.9569 2.938706 +164.0506 6.29872 +165.0585 0.796575 +166.0662 100 +168.0457 2.179306 +179.0381 4.624511 +184.0769 1.736297 +192.0458 0.961949 +193.0535 8.79852 +194.0612 12.378721 +215.0144 0.730485 +228.0224 2.350001 +229.03 8.617409 +230.0384 0.78552 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0965 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +53.0386 0.189006 +55.0542 0.382412 +65.0385 0.175923 +67.0542 1.958531 +79.0542 13.515386 +81.0699 100 +83.0492 0.194294 +83.0856 0.211671 +93.0701 0.339877 +95.0856 43.599073 +99.0805 3.26245 +101.0596 0.404951 +105.07 7.758431 +109.1012 0.856364 +111.0441 0.370753 +123.0805 66.973315 +141.0911 31.460562 +169.0861 0.432491 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0965 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +50.0151 0.159654 +51.023 0.546737 +53.0022 1.391925 +53.0386 10.967719 +53.9975 0.127979 +55.0543 21.734084 +57.0335 1.167854 +59.0492 0.118599 +65.0386 6.323815 +66.0464 2.27168 +67.0542 42.812108 +67.9893 0.262975 +77.0385 2.799139 +79.0542 71.806113 +80.062 1.278452 +81.0699 100 +91.0543 2.489913 +93.07 5.080389 +95.0492 9.499215 +95.0856 14.309742 +99.0805 0.340113 +103.0543 1.230924 +105.0448 4.891241 +105.0699 1.894648 + +# SampleName = Gabapentin Related Compound E +# InChI = InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) +# InChIKey = SDAXMMUAZRUWNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0965 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000100001001011011000100110000011001000110101000111000000000000000000000000000 +53.0022 0.227244 +53.0386 1.653211 +55.0543 6.980227 +57.0335 0.464176 +65.0386 1.266645 +66.0464 0.310678 +67.0542 28.751095 +77.0385 0.633061 +79.0542 30.180549 +80.062 0.39165 +81.0699 100 +91.0542 0.779377 +93.0699 5.17476 +95.0855 40.37804 +99.0804 1.851065 +103.0542 0.618512 +105.0448 0.921334 +105.0699 4.795218 +123.0804 0.589562 + +# SampleName = Tetrazepam +# InChI = InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3 +# InChIKey = IQWYAQCHYZHJOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016843999958382483 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1102 +# NumPeaks = 225 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000010000000000001101110000101000011010001110101010011100011111110000111001011011000111101101001111010111111000000000000000000000000000 +50.0151 0.363659 +53.0022 0.386218 +53.0386 0.458453 +58.0287 4.420649 +65.0385 8.469467 +66.0464 2.230914 +67.0416 2.792445 +67.0542 34.033665 +68.0494 2.681274 +69.0698 0.863315 +70.065 0.526724 +77.0385 3.347816 +79.0541 48.47079 +80.0494 3.127217 +80.062 0.603247 +81.0698 45.587817 +82.065 3.215175 +89.0384 3.389907 +90.0463 0.594674 +91.0541 15.77621 +92.0491 0.427412 +93.0571 0.579427 +93.0698 3.282152 +94.065 1.361838 +95.049 8.925294 +95.0728 0.889778 +95.0854 2.453809 +96.0806 1.753204 +98.9995 1.601638 +102.0465 0.532324 +103.0541 1.950063 +104.0493 1.870957 +105.0446 3.944577 +105.0572 0.388019 +106.0652 0.486331 +108.0804 0.399049 +110.0962 1.87757 +113.0151 0.739464 +115.054 7.188781 +116.0492 3.014073 +116.0619 0.779464 +117.0571 30.880452 +118.0649 9.769977 +119.0604 0.459551 +119.0729 5.43245 +120.0806 2.367726 +122.9994 0.786545 +125.0151 12.115553 +126.0229 2.290308 +127.031 0.476064 +128.0491 2.717087 +128.062 4.770678 +129.0571 1.966967 +129.0696 5.604767 +130.065 15.362318 +131.0603 1.572059 +131.0728 9.722583 +132.0679 2.040112 +132.0805 0.338133 +133.0647 0.292326 +134.06 0.545642 +137.0029 0.532487 +137.0151 0.412776 +138.0104 6.443693 +139.0181 5.168477 +139.0538 0.360945 +140.026 7.997749 +140.0491 1.608555 +140.0617 0.665131 +141.057 1.654163 +141.0696 6.584063 +142.0652 3.546684 +142.0775 0.728502 +143.0603 26.38043 +143.0728 16.279644 +144.0683 7.024358 +144.0807 15.657538 +145.0645 0.608897 +145.0759 1.588647 +145.0885 2.323221 +146.06 2.026547 +146.0837 2.369767 +147.0676 2.677968 +147.0803 0.7715 +149.0152 2.935548 +150.0103 3.681945 +151.0182 7.219626 +152.0137 0.538502 +152.026 5.392303 +152.062 3.382059 +153.0213 0.655275 +153.0699 4.533583 +154.0417 21.774367 +154.065 21.776658 +155.0602 6.574236 +155.0728 9.749539 +155.0855 0.763217 +156.0682 4.691264 +156.0807 18.622505 +157.0395 1.35306 +157.0759 8.622497 +157.0884 9.704508 +158.0838 1.487424 +158.0962 2.226754 +159.0914 0.46888 +160.0998 0.388547 +162.0105 3.070713 +163.0181 0.675419 +163.0308 0.59966 +164.026 27.538949 +165.0214 4.702684 +165.0338 3.759758 +165.0696 8.820748 +166.029 0.469021 +166.0416 1.714844 +166.0652 5.304914 +166.0774 2.279261 +167.0131 5.711199 +167.0728 31.814482 +168.0679 5.720739 +168.0806 42.703725 +169.0761 14.454786 +169.0883 22.454651 +170.084 10.473942 +170.0961 20.504954 +171.0915 30.273597 +171.1039 1.859759 +172.063 4.37336 +172.0992 7.494941 +175.0182 2.328873 +175.0307 0.790156 +176.0261 4.583865 +177.0338 8.337831 +178.029 2.178059 +178.0416 21.803664 +178.0775 1.93695 +179.0489 0.732991 +179.0728 1.408024 +179.0853 2.331292 +180.021 4.068575 +180.0806 35.152872 +181.076 18.373819 +181.0883 30.429482 +182.0837 47.26752 +182.0962 42.313236 +183.0914 47.743874 +183.104 38.151326 +184.0994 5.754636 +184.1118 2.410783 +185.1072 9.299311 +188.026 4.594568 +189.0343 0.483574 +190.0417 12.374318 +191.037 3.884897 +191.0495 10.043625 +192.0447 2.112512 +192.0568 2.699218 +192.0805 2.250372 +193.0526 4.03813 +193.0885 5.446702 +194.0963 16.506284 +195.0915 11.150316 +195.1037 2.382677 +196.0994 11.457548 +196.1118 40.947696 +197.1071 100 +197.1195 13.462759 +198.0787 2.14168 +198.091 1.40577 +198.1149 7.140276 +198.1274 13.729997 +199.0863 17.324594 +200.0939 3.242023 +201.0335 5.629271 +202.0414 14.147539 +203.0367 14.44184 +203.0491 1.847833 +204.0459 1.035039 +204.0573 9.938894 +205.0524 3.029329 +207.0682 1.967958 +207.0917 0.614313 +207.1036 0.439318 +208.1119 6.14875 +209.071 0.558927 +209.107 6.146084 +210.0785 2.03358 +210.115 3.003637 +211.0865 7.407822 +211.1227 5.079792 +212.0942 2.997771 +213.102 7.983844 +214.0416 4.948038 +215.0367 4.707405 +215.0492 2.238076 +216.0449 2.591379 +216.0573 11.632728 +217.0526 24.140716 +217.0647 2.766558 +218.0367 1.694641 +218.0606 10.813372 +218.0727 1.630474 +219.0683 1.873526 +223.0868 0.765802 +223.1227 2.400163 +224.094 0.451921 +225.1021 70.67362 +225.1384 17.354432 +226.1097 5.125372 +228.0571 5.595432 +229.0527 2.180582 +230.0727 3.030477 +231.0321 1.292411 +231.0683 3.210599 +232.0884 5.012807 +233.0838 1.76989 +237.1023 0.487221 +239.1175 1.848201 +243.0681 0.643947 +244.0523 1.317811 +245.0478 1.964776 +245.0838 6.72946 +247.0629 0.447934 +253.1332 6.513834 +259.0632 0.416204 + +# SampleName = N-Nitrosodimethylamine (NDMA) +# InChI = InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3 +# InChIKey = UMFJAHHVKNCGLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000001993714 +# MSLevel = MS2 +# IonizedPrecursorMass = 75.0553 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110010000000000010000001100000001000000000100001010010100000100000000000100000110000001010110010000000000000000000000000000 +57.0447 0.113087 +58.0526 1.053142 +75.0553 100 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008960000059232698 +# MSLevel = MS2 +# IonizedPrecursorMass = 403.143 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +59.0138 0.128366 +72.9932 1.770569 +75.0087 1.50133 +101.0244 3.19278 +103.0401 2.825235 +117.0194 1.064016 +119.035 0.257698 +184.085 0.139442 +385.1325 0.464075 +403.1431 100 + +# SampleName = N-Nitrosodiethylamine (NDEA) +# InChI = InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 +# InChIKey = WBNQDOYYEUMPFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0866 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101011010010100000100000001000100000110001011010110010000000000000000000000000000 +57.0447 0.410866 +75.0553 61.588465 +103.0866 100 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025427999958083092 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 139 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +50.015 0.701457 +51.0229 0.382528 +53.0022 0.260196 +53.0387 0.565571 +55.0178 0.255032 +61.0072 0.358433 +62.0151 1.266064 +63.0229 5.161093 +64.0181 0.340866 +65.0386 2.751163 +66.0464 0.412403 +72.9839 3.654821 +74.015 0.582 +75.0229 1.519813 +76.0307 0.128348 +77.0385 0.829936 +78.0464 0.260203 +79.0543 0.100551 +81.0335 0.627125 +82.945 1.276738 +86.0149 0.301796 +87.0229 1.583371 +88.0181 0.63581 +88.0309 0.633985 +89.0386 8.455319 +90.0339 1.285957 +90.0465 1.17734 +91.0543 1.238191 +95.0492 1.857074 +96.984 0.608497 +98.015 0.291261 +98.9997 0.317286 +99.0229 1.079356 +100.0181 0.518198 +100.0307 0.123364 +101.0386 0.2878 +102.0464 1.041855 +103.0544 0.15274 +105.0447 1.027098 +106.945 0.426963 +107.0491 0.12302 +108.9842 0.10757 +113.0386 17.280155 +114.0338 1.90987 +114.0464 2.891015 +115.0543 17.226191 +116.0495 3.501291 +116.0621 0.497441 +117.0573 0.763067 +118.041 0.525695 +119.0491 0.267537 +120.0445 0.879955 +122.0148 0.102693 +123.0229 1.15137 +125.0028 0.702823 +125.0386 1.31599 +126.0338 0.255967 +126.0465 1.753351 +127.0417 1.016722 +127.0542 0.558861 +128.0495 3.343917 +128.0621 0.677816 +129.0447 0.935137 +129.0574 0.129719 +130.04 0.115233 +132.0445 0.287481 +132.057 1.201768 +132.9606 0.79356 +134.0606 0.116329 +137.0387 1.664102 +138.0465 5.059988 +139.0543 100 +140.0495 78.545704 +140.0616 9.243155 +141.0332 0.118911 +141.0573 2.240503 +141.0698 0.763105 +142.065 0.348804 +143.0367 0.107077 +143.0492 0.284169 +144.0442 0.588803 +145.0647 0.479114 +146.0599 1.042692 +149.0154 0.3533 +149.0387 3.505792 +150.0465 4.800638 +151.0418 0.813948 +151.0543 0.683269 +152.0497 0.534079 +152.062 0.784111 +153.0573 0.42875 +154.0403 0.343274 +154.0652 2.275244 +155.0493 0.326136 +155.0604 1.043609 +156.0571 1.086865 +157.052 0.526546 +158.0602 0.126395 +162.0105 0.32533 +164.0495 28.551109 +165.0574 10.150656 +166.0652 87.270653 +167.073 77.606812 +168.0444 2.033989 +168.0567 0.995332 +168.0808 0.862837 +169.0528 0.687377 +169.0647 2.650078 +170.0361 0.389367 +170.0601 0.748219 +173.0153 0.103029 +175.0417 4.015921 +176.0496 0.970589 +177.0448 0.56661 +177.0573 10.426767 +178.0652 2.667879 +179.0607 0.711707 +179.0728 1.019609 +180.0213 0.118077 +180.0444 0.525474 +182.0598 0.314693 +183.068 1.576726 +184.0757 0.710529 +185.0596 1.055798 +186.0552 0.129963 +192.0442 0.273587 +193.0523 14.171752 +194.0601 7.985719 +195.0679 14.252131 +196.0757 0.560527 +198.0916 0.131738 +200.0262 0.440886 +201.0341 5.779233 +202.0417 1.16406 +204.0557 2.561938 +212.0264 0.663482 +213.0339 0.150786 +229.0289 0.435464 +230.0369 1.35729 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01344199984032457 +# MSLevel = MS2 +# IonizedPrecursorMass = 562.2939 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +62.9642 0.326162 +73.0295 14.743506 +78.9591 0.262363 +97.0295 3.972503 +110.0247 1.562444 +179.0632 1.583886 +192.1393 0.174703 +195.0581 1.196228 +196.1343 2.615236 +198.1054 0.357497 +213.0687 4.689659 +220.1342 100 +221.0737 0.186901 +237.0686 1.570223 +240.1159 0.662328 +249.1048 0.170271 +291.1153 0.139792 +330.1992 0.499413 +372.2098 2.078699 + +# SampleName = Bexarotene +# InChI = InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) +# InChIKey = NAVMQTYZDKMPEU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.2162 +# NumPeaks = 183 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000000000000001010001001000100110100001011000000000000101001101011000110101101111000000000000000000000000000 +53.0023 0.185943 +55.0543 0.104832 +57.0699 0.862727 +65.0386 0.204715 +67.0542 1.527277 +69.0698 43.942206 +71.0854 0.173057 +77.0384 0.692587 +79.0542 1.812597 +81.0699 0.46574 +83.0855 2.276875 +91.0542 8.439507 +93.0698 0.454325 +95.0491 1.572271 +95.0855 0.417794 +102.0464 0.420394 +103.0542 18.40114 +105.0447 0.970769 +105.0699 13.677028 +107.0491 2.981714 +107.0854 0.218386 +109.1011 0.708437 +111.1168 2.722492 +115.0542 5.480024 +116.062 0.423256 +117.0698 7.573054 +119.0491 1.628173 +119.0855 2.988271 +121.1012 0.160296 +128.062 5.754498 +129.0336 1.609749 +129.0698 15.964778 +130.0776 0.58597 +131.0491 2.000473 +131.0855 3.001527 +133.0285 0.836232 +133.1011 1.935516 +135.044 18.573003 +141.0699 1.647479 +142.0778 5.301401 +143.0856 10.80914 +144.0935 1.244783 +145.065 0.530546 +145.1012 3.191259 +147.044 100 +149.0597 6.057825 +153.0698 0.664255 +154.0775 0.185939 +155.0602 0.498929 +155.0854 1.60107 +156.0934 2.226013 +157.1012 12.552849 +158.109 0.823223 +159.0441 0.207809 +159.1169 1.077904 +161.0599 0.13712 +163.0753 0.45286 +165.0699 1.461511 +166.0776 1.120935 +167.0857 0.961155 +168.0933 0.25478 +169.1011 1.671596 +170.1089 1.64748 +171.1167 5.107784 +172.1244 0.426706 +173.0597 0.499098 +173.1323 0.255392 +178.0777 8.074363 +179.0855 6.624766 +180.0931 0.837158 +181.1011 0.564661 +182.1092 0.408915 +183.1169 3.882075 +184.1249 0.684979 +185.0598 0.197337 +185.1325 1.922137 +187.0753 0.436642 +187.1484 0.168504 +189.0697 0.153335 +190.0776 0.737706 +191.0855 7.182048 +192.0933 24.09147 +193.1011 6.715615 +194.0726 0.256863 +194.109 0.460721 +195.0795 0.139618 +195.1168 0.80601 +197.1324 6.682624 +199.0751 0.155942 +199.1482 1.585972 +202.0776 0.215425 +203.0856 1.441995 +204.0932 1.694752 +205.1012 7.721731 +206.109 6.614751 +207.0804 0.504846 +207.1169 5.849746 +209.06 0.214564 +209.0953 0.162978 +211.1483 0.815394 +212.1558 4.196517 +213.0909 0.241728 +213.1632 0.115064 +215.085 0.210258 +216.093 0.191253 +217.1012 1.80195 +218.0725 0.491035 +218.109 2.576986 +219.0807 1.158016 +219.1169 6.626173 +220.1247 3.34546 +221.096 1.982471 +221.1327 0.869324 +222.0675 0.202 +223.0753 0.783337 +223.1116 0.519924 +225.0909 0.216892 +227.1794 2.630103 +228.0931 0.174103 +229.1011 0.594629 +230.1091 0.252666 +231.1166 1.570192 +232.0884 0.212268 +232.1249 1.954312 +233.0962 1.975196 +233.1326 3.951134 +234.1405 2.125799 +235.0753 1.101148 +235.1117 0.570465 +235.1481 1.456432 +236.0831 3.38901 +237.0909 2.148627 +238.0993 0.202124 +239.1071 0.63194 +243.1169 0.26519 +244.125 0.172265 +245.0962 0.697855 +245.1323 1.45967 +246.104 0.524351 +246.1402 1.702799 +247.1118 1.605581 +247.1482 1.662027 +249.0913 2.552432 +250.0991 1.609584 +251.1067 30.229687 +253.1224 0.161059 +258.1029 0.202291 +258.1401 0.113042 +259.1116 0.678021 +259.1485 1.124244 +260.119 0.194642 +260.1561 0.967728 +261.1274 3.152652 +261.1636 1.057031 +263.1067 3.127729 +264.1142 1.791226 +265.1223 9.726948 +273.1277 0.761 +273.1638 0.257593 +274.1713 0.256585 +275.1067 0.546997 +275.1435 0.961069 +275.1793 0.573114 +276.1143 0.893385 +277.1223 3.185833 +278.1306 1.261441 +279.138 24.661685 +280.1467 0.268633 +287.1423 0.921138 +288.1867 0.702825 +289.123 0.237374 +289.1946 1.568674 +290.1299 3.222914 +291.1379 7.747635 +293.1542 0.973046 +301.1587 0.506829 +304.1456 0.808072 +305.1536 16.02973 +319.1693 20.865204 +331.2057 1.255254 +333.1849 0.854983 +334.1928 5.013836 +349.2163 1.545973 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022572000034415396 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +123.9959 16.616966 +164.0504 2.356195 +166.0662 85.001265 +167.0503 64.211556 +179.0377 33.117129 +187.0197 10.085732 +192.0455 100 +193.0532 42.649962 +194.0611 89.893926 +215.0144 35.147633 +228.0221 20.960902 +229.03 46.526779 +230.0369 2.985249 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0179640000510517 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1744 +# NumPeaks = 155 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +50.0151 13.360261 +51.0103 0.829634 +51.0229 10.3787 +52.0182 25.243742 +52.0308 2.211233 +53.0022 30.540973 +53.0386 16.438449 +54.0339 16.200518 +54.0465 4.727492 +55.0179 9.843615 +56.0495 4.60363 +56.9794 2.473952 +57.0335 0.293946 +57.9872 3.079654 +58.0288 2.553032 +58.0652 0.811855 +58.995 3.866298 +59.9665 0.413583 +59.9903 1.053487 +61.0073 1.049977 +62.0151 6.325094 +63.023 28.809744 +64.0182 18.164876 +64.0308 23.686951 +65.026 19.682496 +65.0386 86.039941 +66.0339 12.913326 +66.0464 100 +67.0053 0.948725 +67.0179 1.577338 +67.0417 14.205295 +67.0542 1.459173 +68.0131 27.65791 +68.0495 7.345637 +68.9794 22.789879 +68.9972 1.683576 +69.0335 1.385038 +69.9746 1.207642 +69.9872 13.879364 +70.0287 1.773795 +70.0651 13.433148 +70.995 3.739022 +71.9903 0.203594 +74.0151 1.26951 +74.0599 1.463241 +74.99 0.221795 +75.0104 1.488247 +75.0229 2.846375 +76.0182 16.447052 +76.0307 1.210931 +77.0022 1.63175 +77.026 6.809473 +77.0385 1.928877 +78.0339 42.081191 +79.0179 12.265408 +79.0417 12.375854 +80.0131 17.233607 +80.0495 7.572041 +80.9794 2.410235 +81.0335 7.833277 +81.9746 0.478581 +81.9871 4.419127 +82.0288 1.758794 +82.0651 0.799966 +82.995 7.126901 +83.9665 0.319093 +83.9903 1.948292 +84.0028 1.46322 +84.0809 0.2979 +84.9743 3.78441 +85.0106 2.589448 +85.9821 0.345913 +86.0059 1.28647 +86.99 0.220299 +88.0182 0.274512 +89.026 4.198893 +90.0339 6.1285 +91.0417 34.453254 +92.0495 28.699505 +92.9794 2.464794 +93.021 1.468103 +93.0336 1.372606 +93.0573 6.467337 +93.9872 1.273389 +94.0288 14.384241 +94.0413 3.05898 +94.0652 1.324671 +94.9951 4.822133 +95.0162 0.421835 +95.0366 3.310728 +95.0492 2.551953 +95.9902 1.309131 +96.0444 2.872961 +96.0808 1.289959 +96.9981 7.168712 +97.9822 4.489797 +98.0059 1.348402 +98.0965 6.190054 +98.9899 0.805956 +104.0131 12.387428 +104.0495 1.670342 +105.021 0.259574 +105.0335 0.216524 +105.0448 1.294555 +106.005 2.385425 +106.0288 42.924378 +106.9824 4.387636 +107.0128 38.402035 +107.0366 9.455604 +107.9902 7.789926 +108.0445 1.039905 +108.9744 0.927924 +108.9982 0.364344 +109.0286 0.375791 +109.052 0.248683 +110.0059 3.630498 +110.0601 2.006631 +110.9902 0.193532 +111.0014 0.250345 +111.0315 1.030216 +111.9852 0.392937 +112.0393 5.316081 +113.0055 0.494242 +117.0209 2.024691 +118.0285 0.194155 +119.0366 0.263408 +119.0602 0.306652 +119.9903 2.335401 +120.0445 15.839546 +121.0523 6.229531 +122.0059 2.698004 +122.0236 2.176004 +122.0363 3.251811 +124.9931 3.872166 +125.0058 0.22096 +125.0229 0.293897 +127.0264 0.944494 +132.0081 40.071477 +133.0158 0.491546 +135.9851 0.374086 +138.0006 0.260071 +138.0185 0.212508 +140.0164 0.726768 +140.0343 3.313361 +143.9875 0.240269 +147.0314 0.401365 +148.0029 0.378326 +148.0393 1.302057 +149.0233 0.846033 +149.0472 0.469831 +150.0187 6.771486 +151.0263 2.165197 +152.9883 0.192033 +166.0136 0.220763 +168.0113 0.210821 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0179640000510517 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1744 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +54.0338 0.102548 +56.0494 0.335035 +58.0651 0.442751 +65.0386 0.128149 +66.0464 0.132594 +67.0542 0.692315 +68.0494 0.159794 +69.0573 0.18433 +70.0651 0.412757 +71.0491 0.123565 +72.0807 0.14329 +74.06 4.113798 +80.0494 0.133912 +82.0651 0.466764 +84.0807 1.116815 +85.0648 0.195532 +93.0573 0.132463 +95.0365 0.33213 +96.0444 0.43529 +96.0807 0.265933 +97.0522 0.159332 +98.0964 7.801355 +107.0365 0.160958 +107.99 0.186727 +108.0444 0.49107 +110.0058 0.225084 +110.0964 1.14968 +111.1041 0.143434 +112.0215 0.109933 +114.0914 0.20908 +120.0445 0.109333 +121.0523 0.552324 +122.0361 0.381119 +123.0678 0.111115 +124.0393 0.470526 +127.1229 0.17416 +128.107 0.305923 +132.0078 0.104783 +135.0314 0.122183 +138.0008 0.296373 +138.0186 0.595862 +140.0164 0.992107 +147.0315 1.891483 +149.0471 7.595251 +150.055 0.926439 +152.034 0.226168 +163.0264 0.110068 +164.0341 0.144023 +165.0421 0.125048 +168.0113 5.664248 +177.9958 1.639694 +180.0114 0.152129 +196.0063 87.547935 +197.0139 0.159157 +199.0296 0.139783 +214.0169 22.303203 +242.0481 100 +259.0756 0.10464 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0179640000510517 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1744 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +53.0021 0.349415 +53.0385 0.252869 +54.0338 0.490734 +55.0178 0.123443 +56.0495 0.543184 +58.0651 0.315075 +58.995 0.418106 +65.0259 0.108157 +65.0386 0.398355 +66.0338 0.342704 +66.0464 1.89906 +67.0416 0.241801 +67.0542 0.901461 +68.0131 0.122127 +68.0495 0.538463 +68.9793 0.141468 +69.0573 0.411513 +70.0287 0.107056 +70.0651 1.135357 +70.995 0.274877 +74.06 4.820236 +78.0337 0.244177 +79.0178 0.110046 +79.0416 0.208839 +80.013 0.253799 +80.0494 0.570914 +81.0335 0.267197 +82.0287 0.154554 +82.0651 0.55111 +82.9949 0.394139 +83.0127 0.157843 +84.0808 0.702686 +84.9742 0.122027 +85.0106 0.810712 +85.0648 0.101076 +86.0059 0.134689 +86.9899 0.401295 +91.0416 0.316577 +92.0494 0.695437 +93.0573 0.975938 +94.0287 0.306664 +94.0414 0.366638 +94.0652 0.360503 +94.995 0.118778 +95.0366 0.914773 +95.073 0.111827 +96.0444 1.793206 +96.0807 0.441864 +97.0107 0.262215 +97.0522 0.435867 +98.0964 8.271113 +98.9899 0.412149 +104.0495 0.133342 +106.0287 0.265193 +107.0128 0.431711 +107.0365 0.743989 +107.9902 1.679096 +108.0444 3.206294 +109.0283 0.245017 +109.0523 0.136472 +110.0059 2.593765 +110.06 0.135654 +110.0964 0.667727 +110.99 0.129727 +111.9851 0.423057 +112.0216 0.765701 +112.0393 0.158505 +113.0055 0.724065 +114.0914 0.399752 +119.9903 0.415537 +120.0444 1.050252 +121.0522 4.946184 +122.0059 0.418931 +122.0238 0.512657 +122.0362 4.347616 +123.0314 0.126706 +124.0393 1.892606 +124.993 0.620004 +125.0055 0.150815 +125.0471 0.163559 +128.0165 0.202912 +129.9958 0.161942 +132.008 1.842488 +135.0314 0.495888 +135.9852 0.563063 +136.0393 0.280401 +138.0009 1.722376 +138.0186 2.31683 +139.0088 0.185321 +140.0165 7.319015 +141.0004 0.347064 +147.0315 10.391683 +148.003 0.144675 +148.0392 0.213025 +149.0472 20.725887 +150.0008 0.889204 +150.0184 0.245211 +150.055 1.930958 +152.0165 0.173338 +152.0342 0.82826 +152.9879 0.25679 +153.0006 0.123861 +158.0271 0.431627 +163.0264 0.759175 +163.9801 0.133855 +164.0344 0.684568 +165.0418 0.23311 +165.996 0.337126 +166.0136 0.107862 +168.0114 22.478132 +177.9957 6.764906 +180.0119 0.24979 +196.0063 100 +197.0145 0.351895 +214.0169 9.195598 +242.0482 18.146683 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022572000034415396 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +123.9959 3.142634 +166.0662 50.233876 +167.0503 41.10074 +179.0376 5.574299 +187.0194 10.021902 +188.0273 1.660552 +192.0456 27.231998 +193.0533 16.010398 +194.0611 100 +198.0559 1.171236 +200.0274 1.123241 +202.0428 0.946605 +215.0145 53.104513 +228.0223 10.071065 +229.03 94.715765 +230.0378 36.206663 +266.0152 1.417102 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019656000006307295 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.2136 +# NumPeaks = 112 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +53.0022 1.148073 +53.0386 0.178593 +53.9975 0.204364 +55.0179 0.256937 +55.0542 0.170822 +56.0495 0.12987 +57.0447 2.050376 +58.0288 0.644182 +58.0651 1.816426 +59.0491 1.375532 +67.9892 0.271561 +69.0334 0.257265 +70.0651 0.139187 +71.0491 100 +80.0494 0.189662 +81.0334 0.284327 +82.065 0.241761 +86.06 2.129814 +100.0757 0.369339 +105.0447 0.414094 +106.0525 0.351361 +107.0603 0.155877 +118.0525 0.388725 +119.0606 0.300959 +120.0445 0.313128 +128.0705 0.170583 +130.0525 0.227673 +131.0605 0.131525 +133.0396 1.612868 +133.0635 0.144427 +134.0475 0.325929 +135.0553 1.124224 +144.0559 0.131966 +145.0396 0.291292 +145.0634 0.238834 +145.0761 0.150229 +146.0712 0.229085 +147.0318 0.262595 +147.0553 4.57821 +147.0664 0.712086 +148.0393 0.14923 +148.063 0.254156 +149.071 1.790408 +150.055 0.796149 +156.102 0.77542 +159.0551 0.125917 +160.0504 0.445022 +161.0345 0.23823 +161.0585 0.34619 +161.0713 0.271017 +161.0822 0.521526 +162.0424 0.329289 +162.0662 0.681157 +162.09 2.096804 +163.0502 0.834725 +163.0977 0.388661 +172.0504 0.17806 +173.0344 0.15255 +173.0584 0.191712 +173.0824 0.466531 +174.0662 1.236901 +174.09 1.819548 +175.0502 2.978212 +175.0742 0.257041 +175.0979 0.26462 +176.058 0.758382 +176.0691 0.429147 +177.0659 2.708312 +177.0776 0.147973 +179.0814 0.173409 +186.0901 0.293788 +187.0975 0.159148 +188.0454 0.578044 +189.0531 0.187521 +189.066 0.427423 +189.077 2.52755 +190.061 1.595254 +190.0848 1.221344 +191.0816 1.508437 +191.0927 5.508704 +201.0771 0.204179 +201.113 0.120171 +202.0611 2.928323 +202.0849 0.229542 +202.1216 0.326302 +203.0927 2.225505 +204.0643 0.36514 +204.0768 1.703664 +205.072 0.82991 +205.0844 0.292249 +206.056 0.233789 +206.0799 0.331516 +206.0925 0.54864 +214.0612 0.169297 +217.0721 1.777769 +217.1083 0.148637 +218.08 0.622506 +218.0923 0.181653 +219.0877 31.906462 +220.0955 0.667463 +229.072 0.423024 +229.1084 0.173033 +231.0877 9.452481 +232.0954 0.42975 +233.1033 0.442132 +235.0824 0.189322 +235.1189 0.487491 +245.1031 0.408932 +247.1188 0.551559 +257.1032 0.220285 +259.119 2.128548 +286.1295 0.330883 + +# SampleName = Propoxyphene +# InChI = InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 +# InChIKey = XLMALTXPSGQGBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0051679999728548864 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2271 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000100100000000000101110000011011011001000001001001100111011111111111111000000000000000000000000000 +56.0495 1.224718 +57.0572 0.171436 +58.0651 100 +65.0386 0.569809 +79.0541 0.208279 +91.0543 5.981592 +103.0542 0.600607 +105.0699 0.643278 +115.0543 0.423404 +117.0698 0.143651 +127.0542 0.144827 +128.0621 3.992103 +141.0701 0.243144 +143.0857 0.218338 +145.0649 0.192544 +155.0604 0.364142 +165.0701 0.275864 +166.0777 0.202757 +178.0777 0.152584 + +# SampleName = N-Nitrosomorpholine (NMOR) +# InChI = InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +# InChIKey = ZKXDGKXYMTYWTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046503999996616585 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0659 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000001000000110001000000000010000000110110101000000101100001111110100011101100011000100001101001011111010111000000000000000000000000000 +56.0369 0.209259 +56.0495 1.904249 +57.0573 6.969901 +73.0396 8.791104 +86.06 23.810792 +87.0679 37.779628 +117.0658 100 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025427999958083092 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +132.9606 0.200391 +139.0541 0.261561 +140.0493 0.132917 +166.0652 1.201821 +167.073 2.729254 +168.0811 0.134581 +183.068 0.244927 +193.0514 0.1252 +194.0602 1.331046 +195.068 5.48099 +196.0758 2.965068 +201.034 0.707939 +202.0419 2.20653 +212.0265 0.125539 +214.0419 1.983114 +224.0711 0.426864 +229.0285 0.236174 +230.0367 100 +231.0447 1.072222 +236.9925 0.195364 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02542800001492651 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +115.0541 0.235738 +139.0542 1.251228 +140.0494 1.291069 +142.0651 0.163937 +148.9556 0.16411 +165.0574 0.124843 +166.0651 8.982433 +167.0729 12.488885 +168.0808 0.686843 +175.9665 0.103915 +176.9741 0.162701 +177.0571 0.186439 +178.0654 0.115983 +183.0682 0.185605 +184.0756 0.33134 +194.0601 0.962847 +195.0679 13.26245 +196.0757 2.353053 +201.034 0.758067 +202.0417 2.069939 +212.0263 0.606423 +214.0419 0.653742 +224.0709 0.133978 +229.0286 0.241293 +230.0366 100 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025427999958083092 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +159.9714 0.143303 +166.0651 0.523745 +167.0729 0.42547 +183.0685 0.103951 +194.0601 0.403939 +195.0679 1.929863 +196.0758 1.961173 +201.0341 0.408002 +202.0418 0.717097 +214.042 1.717724 +224.071 0.422918 +229.0285 0.233954 +230.0367 100 +231.0446 14.829454 +236.9923 0.246308 +238.0002 0.16364 + +# SampleName = N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS) +# InChI = InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3 +# InChIKey = FFKZOUIEAHOBHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010819999999966967 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0485 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000010001100100111101100100110100000001000000110001110000001000100000100001010010100000100000100000101010111000001011111111000000000000000000000000000 +51.0229 10.182802 +53.0022 6.955488 +53.0386 23.007624 +55.0178 6.891548 +55.0542 90.918108 +57.0335 2.311665 +57.0698 3.608492 +59.0491 9.356505 +65.0386 41.172227 +67.0543 26.889909 +68.997 3.404377 +69.0335 1.848512 +69.0699 11.692762 +71.049 2.050168 +72.0443 2.096893 +77.0385 11.297647 +79.0542 20.666448 +81.0335 3.401918 +81.0699 15.279941 +83.0491 16.88827 +83.0855 2.679728 +88.0215 1.789491 +91.0543 37.144028 +93.0699 6.795639 +95.0492 100 +95.0855 8.004754 +96.0525 84.633986 +97.0077 2.596114 +103.0542 2.848594 +105.0448 22.679728 +105.0699 13.544553 +106.0481 28.299041 +111.0441 17.446512 +121.0285 16.694811 +121.0396 7.16944 +153.0573 4.565948 +155.0116 1.66571 +171.0267 2.317403 +173.0222 29.570457 +175.0016 9.664727 +179.0604 36.594803 +198.05 9.198295 + +# SampleName = N-Nitrosodimethylamine (NDMA) +# InChI = InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3 +# InChIKey = UMFJAHHVKNCGLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000001993714 +# MSLevel = MS2 +# IonizedPrecursorMass = 75.0553 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110010000000000010000001100000001000000000100001010010100000100000000000100000110000001010110010000000000000000000000000000 +58.0526 1.245743 +75.0553 100 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01636800004689576 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.2748 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +86.0964 44.552762 +162.1277 32.116447 +174.1278 0.674316 +179.0701 0.324634 +189.0546 0.246966 +207.0652 0.732962 +230.1903 100 +231.1938 0.107759 +292.1544 4.977874 +453.2749 5.950781 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +88.0756 0.141695 +152.0616 0.18308 +165.0698 0.518374 +166.0778 0.116249 +167.0855 100 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +57.0335 0.520776 +61.0284 0.168243 +69.0335 0.509772 +71.0128 0.345295 +73.0284 0.401546 +85.0283 0.477336 +94.04 0.651076 +97.0284 0.184869 +109.0508 0.110096 +119.0352 1.954892 +136.0618 100 +137.0456 1.012973 + +# SampleName = N-Nitrosodibutylamine (NDBA) +# InChI = InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3 +# InChIKey = YGJHZCLPZAZIHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.1492 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101111110010100011100000001000100001110001011010110010000000000000000000000000000 +52.0182 0.365651 +53.0022 21.340121 +53.9974 3.089147 +54.01 1.368937 +55.0542 3.433352 +57.0699 100 +67.9893 3.014958 +68.9971 0.401625 +70.0651 0.237858 +72.0808 0.223229 +78.0087 0.386372 +103.0866 0.416012 + +# SampleName = R-Deprenyl N-Oxide +# InChI = InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 +# InChIKey = IVFPCTFUZXEDKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000001100110010010100001001000001000001000111001011010111111000000000000000000000000000 +68.0495 0.299644 +77.0384 0.102806 +86.06 19.211251 +91.0542 44.270146 +104.0619 0.131682 +119.0855 100 +204.1384 23.638152 + +# SampleName = N-Nitrosodimethylamine (NDMA) +# InChI = InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3 +# InChIKey = UMFJAHHVKNCGLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000001993714 +# MSLevel = MS2 +# IonizedPrecursorMass = 75.0553 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110010000000000010000001100000001000000000100001010010100000100000000000100000110000001010110010000000000000000000000000000 +57.0447 0.178799 +58.0525 1.102774 +75.0552 100 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003140000046641944 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0422 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +50.0151 1.541087 +51.0229 1.623265 +53.0022 0.979202 +55.0179 2.637401 +60.984 0.167027 +62.9632 0.20627 +65.0385 0.395192 +72.0444 0.900363 +73.0284 0.425998 +74.015 0.592515 +75.0229 11.231903 +79.0178 1.550895 +80.0256 0.850477 +84.9839 0.475559 +86.9996 10.347335 +93.0335 4.04423 +94.0413 1.121554 +98.0362 0.147899 +110.9996 8.401126 +111.044 1.915616 +113.0152 0.217047 +114.9945 1.25722 +121.0396 0.667415 +128.0025 0.302842 +129.0102 40.426099 +138.0106 0.211666 +138.9946 85.685676 +139.0056 100 +140.0027 0.842123 +156.021 0.200444 + +# SampleName = N-desmethylpheniramine +# InChI = InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3 +# InChIKey = GDCVFNAQLOMGMS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000100010000001000010100010000001100110100110010000000000011000101101101101011010111101000000000000000000000000000 +195.1044 0.100479 +196.112 100 +227.1543 1.045233 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022572000034415396 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +164.0505 100 + +# SampleName = Memantine +# InChI = InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 +# InChIKey = BUGYDGFZZOZRHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011001001100100000010000010000100000000000100111100011010110101000000000000000000000000000 +55.054 0.319552 +67.0542 0.132147 +69.0699 1.433376 +71.0855 0.152764 +79.0542 0.545279 +81.0699 2.888152 +83.0855 0.550972 +91.0542 0.893892 +93.0699 5.188478 +95.0855 2.715147 +105.0699 0.621181 +107.0855 58.276457 +109.0649 0.211052 +119.0604 0.20699 +121.1012 5.147335 +135.1169 2.606744 +163.1481 100 +180.1748 0.952558 + +# SampleName = N-ethyl-4-methoxybenzamide +# InChI = InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12) +# InChIKey = KIOWCVBPJXEJLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000011000000100000000010111001000010001100000000001000011000111111111111111111000000000000000000000000000 +53.0386 1.141129 +63.0228 0.192856 +65.0385 0.336401 +66.0464 0.159022 +68.0256 0.186936 +68.997 0.110939 +72.0443 3.963795 +77.0385 8.358809 +79.0542 6.083694 +81.0334 0.745233 +81.0698 0.522698 +91.054 0.378987 +92.0255 11.999271 +94.0412 13.576063 +95.049 24.171932 +105.0446 11.19605 +107.049 3.606191 +109.0647 5.873549 +111.044 0.131782 +119.0364 0.358562 +125.0596 18.218774 +134.06 2.382779 +135.044 100 +135.0547 17.369885 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01636800004689576 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.2748 +# NumPeaks = 93 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +50.0151 2.698744 +51.0229 1.968353 +53.0022 1.67699 +53.0386 5.959946 +53.9975 0.323888 +54.0339 0.33178 +55.0179 0.376982 +55.0542 1.642671 +56.0495 0.458923 +62.0151 0.549003 +63.0229 2.35322 +64.0307 0.864874 +65.0386 31.904977 +66.0464 2.674765 +67.0417 0.589312 +67.0542 0.8421 +67.9893 0.125714 +68.0257 0.125343 +75.0229 0.311952 +76.0307 0.103373 +77.0385 8.956021 +78.0338 0.35861 +78.0464 2.231463 +79.0542 5.796398 +80.0494 0.493328 +81.0335 0.679288 +84.0807 0.182682 +89.0386 21.264781 +90.0465 24.587499 +91.0543 81.692374 +92.0495 0.360119 +93.0573 1.824812 +93.07 0.118664 +94.0414 0.559398 +94.0653 0.102558 +95.0492 22.660236 +96.0444 0.630974 +102.0465 2.453564 +103.0543 25.373853 +104.0495 2.384332 +104.0621 1.062813 +105.0336 1.875318 +105.0448 13.295512 +105.0699 2.375445 +106.0652 6.29563 +109.0649 0.48453 +115.0543 21.372809 +116.0496 2.823782 +116.0621 3.310032 +117.0573 49.293828 +117.0698 5.586229 +118.0651 15.057727 +119.0604 0.329287 +119.0732 0.305691 +120.0808 0.738178 +121.0285 0.17329 +122.0364 0.127842 +126.0466 0.140046 +127.0542 1.298308 +128.0495 6.204671 +128.0621 3.051732 +129.0449 0.817142 +129.0573 1.772011 +129.0699 1.488785 +130.0652 100 +131.073 6.212785 +132.0808 2.377092 +134.0601 0.161477 +140.0496 0.294245 +141.07 0.42647 +142.0652 3.892002 +143.073 20.827935 +144.0809 30.712392 +145.0649 1.388151 +145.0887 0.397943 +146.06 2.662659 +146.0964 0.408791 +152.0623 0.14987 +154.0652 0.619607 +155.0605 2.689206 +155.0732 0.447961 +156.0808 3.972595 +157.0887 2.434571 +158.0965 5.991579 +160.0759 0.356677 +161.0471 0.117639 +167.0729 0.173845 +168.0809 0.504753 +170.0964 2.220656 +171.1043 0.270547 +172.1121 2.722424 +184.1123 0.161204 +186.1279 0.374918 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025427999958083092 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 127 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +50.0151 1.421056 +51.0229 0.962329 +52.0181 0.139455 +53.0022 0.748019 +53.0386 0.87153 +55.0178 0.402778 +61.0073 1.393368 +62.0151 3.869049 +63.0229 19.971117 +64.0181 1.083788 +65.0386 8.185157 +66.0464 0.552344 +72.9839 4.434446 +74.0151 3.055453 +75.0229 6.119476 +76.0307 1.330266 +77.0022 0.298653 +77.0386 1.751201 +78.0464 0.570549 +79.0543 0.155295 +81.0335 0.625957 +82.945 1.708204 +86.0151 1.776742 +87.023 8.573404 +88.0182 2.670178 +88.0307 3.359873 +89.0386 25.646976 +90.0339 1.916586 +90.0465 2.154559 +91.0543 1.967061 +94.0413 0.140178 +95.0492 3.18143 +96.9841 0.625432 +98.0151 1.992015 +99.0229 4.180415 +100.0182 1.496853 +100.0307 0.848029 +101.0386 0.89144 +102.0464 2.24224 +104.0493 0.133904 +105.0448 1.663061 +106.945 0.671813 +108.9842 0.160827 +112.0182 0.33169 +112.0308 0.564201 +113.0386 39.936145 +114.0339 6.327036 +114.0464 3.87185 +115.0543 20.435338 +116.0495 4.099166 +117.0572 1.059612 +118.0412 0.644596 +119.0492 0.689163 +120.0443 0.504382 +122.0151 0.768985 +123.0229 2.895038 +124.0183 0.600335 +125.0027 0.157614 +125.0386 1.287368 +126.0337 0.295871 +126.0465 3.115419 +127.0417 1.854053 +127.0541 0.885913 +128.0494 3.235615 +128.0621 0.449517 +129.0447 1.952774 +129.0573 0.248904 +130.04 0.321889 +131.0494 0.123564 +132.0445 0.573049 +132.057 1.704253 +132.9606 0.165645 +134.0601 0.125257 +137.0387 8.83764 +138.0341 1.405306 +138.0464 7.501041 +139.0543 100 +140.0495 74.0433 +141.0334 0.119975 +141.0574 1.114201 +141.0698 0.320587 +143.0364 0.101838 +143.0491 0.322379 +144.0444 0.320556 +145.0649 0.477249 +146.0598 0.649154 +149.0386 2.109489 +150.0465 8.680213 +151.0417 1.290388 +151.0541 0.359045 +152.0495 0.454312 +152.0618 0.496024 +153.0574 0.351018 +154.0403 0.126197 +154.0653 0.635701 +155.0605 0.94872 +156.057 1.184944 +157.0522 1.000943 +158.0602 0.268054 +162.0108 0.135479 +164.0495 41.171566 +165.0574 7.028831 +166.0652 45.32993 +167.073 13.777094 +168.0443 0.68449 +168.057 0.278081 +169.0529 0.209029 +169.0648 1.803736 +170.0362 0.967938 +170.0602 0.332806 +173.015 0.155113 +175.0417 4.277537 +176.0495 0.759943 +177.0445 0.292865 +177.0573 4.570818 +178.0652 1.031419 +179.0606 0.577431 +183.0679 0.616571 +184.0754 0.463456 +185.0597 0.466525 +193.0523 2.45741 +194.0602 1.87482 +195.0681 0.741458 +198.0913 0.111794 +200.0261 0.16987 +201.034 0.881202 +204.0556 0.765 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03163200000244615 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.2602 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +107.0501 2.513623 +135.0816 30.260389 +179.0714 1.483664 +363.2446 0.363979 +379.2393 44.09965 +407.2705 100 +423.2285 0.654015 +451.2606 87.380587 + +# SampleName = N-Bisdesmethyl Tramadol +# InChI = InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3 +# InChIKey = QNPPIKMBCJUUTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1645 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +53.0385 0.100577 +55.0542 0.313515 +67.0541 0.39987 +77.0383 0.163985 +78.0463 0.32628 +79.0542 1.053881 +81.0699 10.457002 +91.0542 1.708513 +93.0699 0.960571 +95.0492 0.160846 +106.0412 0.132538 +109.0647 0.833013 +119.0603 0.130959 +121.0648 100 +135.0804 0.67719 +144.057 0.359337 +145.0647 0.261397 +147.0805 4.042147 +158.0726 0.311813 +159.0804 1.175566 +160.0884 0.144777 +173.0963 0.284016 +189.1274 11.029271 +201.1276 0.109405 + +# SampleName = N-Nitrosomethylethylamine (NMEA) +# InChI = InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3 +# InChIKey = RTDCJKARQCRONF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 89.0709 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000001100000101000000001101101010010100000100000001000100000110001011010110010000000000000000000000000000 +61.0396 100 +72.0444 7.772482 +89.0709 59.875603 + +# SampleName = Venlafaxine N-Oxide +# InChI = InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = LASJEFFANGIOGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001001000010010000000000110001101100100101010000000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +53.0386 0.129158 +55.0542 0.11898 +58.0651 0.350295 +62.06 0.909425 +69.0698 0.134368 +77.0384 0.346677 +78.0462 0.347725 +79.0542 0.465259 +81.0698 2.55858 +91.0542 1.379195 +93.0699 0.25356 +95.0491 0.359271 +99.0804 2.090742 +103.054 0.10513 +105.0447 0.245689 +105.0698 0.592426 +106.0411 0.185254 +107.0857 0.145825 +109.0646 0.150403 +120.0571 0.156143 +121.0647 100 +132.0566 0.12184 +133.0644 0.137379 +135.0803 2.17076 +146.0964 0.229282 +147.0803 1.481827 +147.1042 0.461287 +148.0756 0.491047 +158.0726 0.116979 +159.0804 0.488534 +163.099 1.336598 +173.096 0.570524 +178.1225 1.027741 + +# SampleName = Norlidocaine +# InChI = InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) +# InChIKey = WRMRXPASUROZGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100010000110010000100010000011101011010010001000011101001101101000111101011110111111000000000000000000000000000 +58.0651 100 +122.0965 2.698157 +150.0915 0.437237 +207.1494 0.386879 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1751 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +58.0652 0.16594 +67.0542 1.405268 +68.0493 0.317694 +70.0651 0.609567 +77.0385 0.366521 +79.0542 0.187005 +82.0651 1.266559 +83.073 0.674051 +91.0542 3.701773 +93.0698 30.978667 +95.0492 0.643685 +95.0729 0.199104 +95.0855 1.549766 +96.0807 0.975645 +98.0964 0.50002 +103.0541 0.347295 +105.0448 0.331604 +107.0856 0.165879 +121.0648 1.446444 +122.0962 0.176015 +124.1121 100 +125.1197 1.820173 +140.1068 0.221126 +142.1227 1.655748 +214.1588 0.41758 +260.1645 1.654666 +290.175 51.102376 + +# SampleName = Clarithromycin N-Oxide +# InChI = InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = KDRPFIWYMNONLJ-KCBOHYOISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01811199990697787 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.4791 +# NumPeaks = 130 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000001001000001001000011010000000000110011101110110011000001001101110011011101100011100110111010110111010111111110111000000000000000000000000000 +53.9975 1.635851 +54.0339 0.234323 +55.0179 7.600541 +55.0543 100 +56.0495 7.953852 +57.0335 9.78864 +57.0573 2.204511 +57.0699 3.45271 +58.0651 12.341243 +59.0491 4.443421 +60.0444 1.485391 +62.0601 1.285974 +63.0229 0.66332 +65.0386 32.039525 +66.0464 2.083054 +67.0542 87.853325 +67.9894 0.641573 +68.0495 3.815533 +69.0335 8.118592 +69.0699 14.548645 +70.0651 9.057561 +71.0128 0.275655 +71.0491 2.467892 +71.073 4.436495 +72.0444 3.937616 +72.0808 6.12857 +73.0522 1.061925 +73.0648 1.106841 +74.0362 0.274155 +74.0601 0.364573 +74.0964 0.174647 +75.044 0.29082 +77.0385 5.547856 +78.0086 0.253444 +78.0463 1.314555 +79.0542 64.218112 +80.0621 3.249622 +81.0335 2.237305 +81.0699 23.127839 +82.0413 0.33026 +82.0652 1.955681 +83.0127 5.494116 +83.0491 50.223895 +84.0808 14.060852 +85.0284 4.39942 +85.0648 1.527565 +86.0601 1.356964 +87.0678 0.920219 +88.0756 0.738408 +90.0465 0.267793 +91.0543 64.113232 +92.062 1.137194 +93.0699 13.901215 +94.0413 0.994679 +94.0652 0.322856 +94.0778 0.76003 +95.0492 34.199276 +95.0855 10.083405 +96.057 0.593802 +96.0807 0.172332 +97.0649 2.385131 +98.0601 0.373723 +98.0965 4.187841 +100.0757 0.243832 +100.1121 0.925413 +102.0465 0.316451 +103.0542 15.733398 +104.0621 3.298913 +105.0448 16.893435 +105.0699 34.926714 +106.0777 1.536196 +107.0492 7.081815 +107.0856 4.123257 +108.057 6.138742 +109.0648 13.12842 +109.1013 2.159359 +111.0804 0.752792 +115.0543 7.343293 +116.0621 1.536515 +117.0699 8.09567 +118.0778 0.637545 +119.0604 1.374662 +119.0856 11.997109 +120.0934 0.262947 +121.0648 4.818477 +121.1012 1.894037 +122.0726 4.118624 +123.0805 28.848139 +125.0597 0.684503 +125.0963 0.207839 +128.0621 5.949191 +129.0699 7.316902 +130.0779 1.62823 +131.0498 0.163809 +131.0856 1.354461 +132.0932 0.24297 +133.0648 0.605676 +133.076 0.395926 +133.1011 1.069475 +135.0805 2.025545 +136.0883 0.814929 +137.0962 1.055112 +138.0676 0.173678 +140.1066 0.209444 +141.0699 4.641349 +142.0778 4.067692 +143.0856 2.290416 +144.0934 0.664268 +145.0649 1.560626 +145.1012 0.379224 +147.0804 0.707312 +147.1168 0.234132 +149.0962 0.390872 +152.0623 0.311946 +153.0698 0.869638 +154.0776 0.659848 +155.0604 0.92314 +155.0854 1.724235 +156.0933 0.658057 +157.0648 0.183624 +157.1013 0.926158 +159.0803 1.567135 +160.0885 0.23765 +161.0964 0.217801 +163.1116 0.92785 +165.0702 1.20979 +166.0779 0.369272 +167.0856 0.335469 +171.0809 0.16416 +175.112 0.194883 + +# SampleName = Tilidine +# InChI = InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17?/m1/s1 +# InChIKey = WDEFBBTXULIOBB-LDCVWXEPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1802 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010100000000110000001000101000000001100101000100011001010000100001001001101111001111111111111000000000000000000000000000 +50.0153 1.470443 +51.023 1.169205 +53.0387 1.712532 +55.0178 0.15267 +63.023 0.206516 +65.0386 5.171615 +67.0542 3.191577 +76.0305 0.157548 +77.0386 23.693995 +78.0464 1.81382 +79.0542 19.651674 +81.0335 2.120898 +81.07 0.193522 +83.0492 4.459262 +91.0542 85.904044 +93.0698 0.24741 +95.0491 66.556441 +97.0282 0.345847 +98.0965 0.164134 +103.0542 6.460664 +104.0621 1.920648 +105.0335 5.61045 +105.0447 29.678372 +107.0494 1.234157 +115.0542 38.757911 +116.062 1.166029 +117.0698 4.451953 +119.0855 4.612568 +126.0459 0.268027 +127.0542 3.88688 +128.062 35.726145 +129.0698 46.017944 +131.0493 0.222618 +135.0442 0.189771 +141.0698 10.734846 +142.0778 1.801397 +143.0855 0.283671 +145.0648 10.072287 +152.062 7.913396 +153.0699 76.999988 +154.0777 41.627015 +155.0605 13.70483 +155.0855 100 +156.0934 1.228145 +165.0699 4.35438 +168.0568 0.208396 +169.065 0.323293 +181.0763 0.279776 + +# SampleName = N-Nitrosopyrrolidine (NPYR) +# InChI = InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 +# InChIKey = WNYADZVDBIBLJJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 101.0709 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000010010000000101000101000000001100001110110100011100100011000100001101001011010010011000000000000000000000000000 +53.0022 0.91473 +53.0386 3.504718 +53.9975 0.136464 +55.0542 100 +56.062 2.801079 +58.0413 0.225392 +59.024 7.537158 +67.9893 0.161157 +70.0651 0.436127 +101.0709 73.761711 + +# SampleName = N-Nitrosopyrrolidine (NPYR) +# InChI = InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 +# InChIKey = WNYADZVDBIBLJJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 101.0709 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000010010000000101000101000000001100001110110100011100100011000100001101001011010010011000000000000000000000000000 +53.0386 0.332887 +55.0542 19.29484 +56.062 0.354937 +59.024 1.281688 +70.0651 0.131882 +101.0709 100 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03403599993134776 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1599 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +63.9624 4.058626 +70.0663 0.440075 +72.0092 1.786653 +79.9574 1.725145 +80.9651 0.599452 +81.022 0.325741 +91.0424 0.206702 +92.0505 0.249828 +93.0015 6.853007 +94.0298 0.295715 +107.0373 0.585479 +120.0455 0.378576 +122.0611 2.534595 +123.0565 0.339263 +141.0016 0.347477 +143.0614 0.103082 +150.0925 0.229214 +151.0514 0.100198 +151.0879 0.51891 +152.0353 0.180567 +155.0047 0.296731 +156.0126 16.434659 +158.028 0.287032 +165.067 1.232772 +170.9997 0.209136 +184.0438 100 +185.0151 0.311835 +186.0231 78.463988 +191.0826 1.172778 +199.0308 0.192316 +200.0387 0.439471 +203.0826 0.939108 +204.0903 0.304868 +210.0106 0.451479 +212.0025 0.483891 +212.0387 3.023872 +214.0545 88.527174 +226.0176 0.109178 +228.0336 1.215426 +229.0288 0.633809 +230.093 0.121387 +236.0267 0.209682 +237.0342 0.170581 +239.0496 1.019458 +240.0336 1.119905 +240.0696 0.101089 +241.0294 0.116567 +242.1299 0.356322 +243.0447 1.051889 +244.0282 0.397667 +246.1246 0.382227 +248.1044 0.468423 +249.0343 0.249502 +251.0496 2.17857 +254.0859 0.207449 +255.0446 6.832028 +257.0602 2.825652 +259.1325 0.515843 +260.1406 0.324006 +263.0495 0.339244 +264.0573 0.885094 +264.135 0.195594 +265.065 0.334318 +267.0446 0.543885 +269.0604 1.106698 +274.1199 0.687037 +274.1562 3.059543 +277.0652 0.677329 +277.143 2.856138 +278.0606 0.242803 +279.0805 0.299299 +281.0597 0.101645 +282.068 3.083148 +283.0754 0.780574 +287.0835 0.242832 +288.0422 1.491341 +291.0816 0.208522 +291.1592 0.272302 +292.1306 0.640422 +292.1668 2.049889 +295.0758 4.667709 +296.0837 4.023655 +302.0579 0.589465 +306.092 1.089112 +309.0916 1.711019 +310.0862 1.718475 +322.0856 0.393939 +323.0935 0.758177 +324.1024 2.056023 +326.0815 0.187659 +327.0893 0.208963 +328.0972 5.684656 +334.1234 0.683089 +338.1182 4.630246 +340.0976 1.508879 +341.105 1.434826 +352.1338 6.497738 +354.1123 0.26222 +354.149 0.465797 +355.1209 1.763336 +356.1289 59.64329 +366.1494 3.416632 +369.1365 5.359711 +384.1601 41.889414 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0179640000510517 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1744 +# NumPeaks = 177 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +50.015 0.208309 +51.0229 0.478737 +52.0181 0.730796 +53.0022 1.924682 +53.0386 1.677307 +54.0338 4.431047 +55.0178 0.977139 +55.0542 0.511232 +56.0495 2.12184 +57.0336 0.295725 +57.0699 0.200022 +57.9872 0.361965 +58.0288 0.371191 +58.0652 0.977999 +58.995 2.867229 +63.0229 0.410744 +64.0182 1.129524 +64.0307 0.378688 +65.026 0.873607 +65.0386 4.067236 +66.0338 3.570764 +66.0464 26.572607 +67.0178 0.46197 +67.0417 2.504529 +67.0542 2.051508 +68.013 1.637863 +68.0495 3.371469 +68.9793 2.652121 +68.997 0.188413 +69.0335 0.390215 +69.0573 1.405169 +69.9871 0.620023 +70.0287 0.469532 +70.0651 6.46036 +70.995 2.159917 +71.0492 0.118392 +71.9902 0.329105 +72.0808 0.172986 +73.0106 0.493783 +74.06 9.953616 +74.9899 0.492724 +76.0182 0.506653 +77.026 0.152166 +77.0385 0.144214 +78.0338 3.2385 +79.0178 0.797133 +79.0416 1.923631 +80.013 1.265585 +80.0494 3.600433 +81.0335 2.941197 +81.0572 0.21209 +82.0287 0.771331 +82.0414 0.363698 +82.0651 1.484156 +82.995 4.482352 +83.0127 0.542251 +83.0366 0.36665 +83.9903 0.439825 +84.0029 0.35987 +84.0808 1.097544 +84.9742 0.970248 +85.0106 5.458613 +85.982 0.10561 +86.0058 0.913086 +86.99 1.667163 +89.026 0.173726 +90.0339 0.620792 +91.0417 5.44005 +92.0495 8.038233 +93.021 0.853189 +93.0573 9.004039 +94.0288 3.05261 +94.0413 4.442518 +94.0651 1.322977 +94.9951 1.238765 +95.0366 2.809897 +95.0491 0.818663 +96.0444 9.371925 +96.0807 1.889144 +96.9981 1.539015 +97.0107 1.039952 +97.0522 0.9416 +97.9821 1.495779 +98.0059 1.802787 +98.0964 20.566365 +98.9899 1.996523 +101.0056 0.170671 +103.0416 0.109196 +104.0131 0.414913 +104.0495 0.366296 +105.0334 0.107669 +105.0448 0.190959 +106.0288 5.233677 +107.0127 8.355558 +107.0366 6.217635 +107.9902 12.462964 +108.0444 15.099612 +108.9743 0.411267 +108.9983 0.351958 +109.0284 0.864388 +109.0523 0.618664 +110.0059 16.280808 +110.0964 1.274357 +110.99 0.905416 +111.0011 0.513442 +111.0137 0.515415 +111.9851 1.597705 +112.0215 3.486159 +112.0393 0.452825 +113.0056 4.181622 +114.0914 1.290255 +117.0208 0.157913 +119.0365 0.932875 +119.9904 1.354984 +120.0444 9.663842 +121.0522 37.705987 +122.0059 2.928399 +122.024 1.777458 +122.0362 29.082641 +122.9899 0.504875 +123.0316 0.409195 +123.068 0.153388 +124.0394 5.902232 +124.993 6.240436 +125.0055 1.056515 +125.0472 0.591552 +125.9771 0.153765 +127.0264 0.442004 +128.0166 0.576374 +129.9959 0.465112 +132.008 25.6181 +133.0157 0.151983 +133.0285 0.397616 +134.0238 0.20207 +135.0315 1.653363 +135.9853 2.88558 +136.0395 0.93063 +137.0234 0.505827 +138.0009 6.983664 +138.0186 6.128662 +138.985 0.116061 +139.0087 1.149102 +140.0165 27.066485 +141.0004 1.876741 +143.0037 0.189256 +147.0315 42.926116 +148.0028 1.548537 +148.0393 1.274966 +149.0472 54.50755 +150.0008 7.131787 +150.0185 2.899557 +150.055 3.436851 +151.0264 0.16701 +152.0166 0.205174 +152.0342 2.609404 +152.9878 2.028786 +153.0002 0.282028 +153.0421 0.548952 +158.0273 1.101349 +163.0264 2.619638 +163.9802 0.392608 +164.0342 1.802123 +165.0423 0.36804 +165.9959 1.250794 +166.0134 1.022295 +168.0114 57.53268 +170.9984 0.634379 +171.0349 0.191623 +177.9957 18.37624 +180.0114 0.447496 +180.9827 0.191363 +196.0063 100 +197.0145 0.590828 +198.9932 0.139961 +199.0296 0.60946 +214.0169 3.589215 +242.0481 3.800582 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03403599993134776 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1599 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +93.0013 0.128577 +156.0124 0.118764 +184.0434 1.407228 +186.0229 0.471716 +214.0544 3.991479 +243.0446 0.150477 +255.0447 0.340312 +257.0601 0.464336 +282.0685 0.141797 +295.0761 0.27802 +296.0827 0.104971 +334.1227 0.121616 +338.1183 0.386338 +352.1337 3.465941 +355.12 0.340718 +356.1289 26.562624 +366.1492 1.787514 +369.1359 0.583115 +384.1598 100 + +# SampleName = N-Nitrosopiperidine (NPIP) +# InChI = InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 +# InChIKey = UWSDONTXWQOZFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000000010000000100010101000000001100001110110100011100100011000100001101001011010010111000000000000000000000000000 +53.0022 0.345353 +59.024 0.129201 +67.0542 0.462839 +69.0699 31.211117 +70.0651 1.037789 +84.0807 0.162022 +115.0865 100 + +# SampleName = N-Nitrosodipropylamine (NDPA) +# InChI = InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3 +# InChIKey = YLKFDHTUAUWZPQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.1179 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000001001101101110010100011100000001000100001110001011010110010000000000000000000000000000 +52.0182 0.676864 +53.0022 35.705466 +53.9974 5.229122 +54.01 2.63475 +58.0652 1.04053 +59.0491 1.025775 +67.9893 5.312134 +89.0709 100 +131.1179 12.105915 + +# SampleName = N-Nitrosodibutylamine (NDBA) +# InChI = InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3 +# InChIKey = YGJHZCLPZAZIHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.1492 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101111110010100011100000001000100001110001011010110010000000000000000000000000000 +53.0022 1.718073 +53.9975 0.229463 +55.0542 0.438709 +57.0699 100 +67.9892 0.319308 +73.0648 0.266385 +103.0866 73.819603 +121.0971 0.162911 +159.1492 77.32116 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025427999958083092 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +195.068 0.130936 +230.0368 26.234419 +231.0445 100 +266.0134 35.343773 +277.0507 0.187104 +293.9898 2.235425 +294.0082 3.78452 +312.0186 0.668922 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019656000006307295 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.2136 +# NumPeaks = 171 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +50.0151 3.651448 +51.0229 6.096073 +52.0182 3.251511 +52.0308 1.542981 +53.0022 12.236051 +53.0386 5.57661 +53.9974 2.588587 +54.0338 2.078907 +54.0464 0.521036 +55.0178 2.334977 +55.0291 0.941004 +55.0542 0.382949 +56.013 0.228419 +56.0495 1.364092 +57.0447 27.20946 +58.0286 1.663726 +58.0651 3.170639 +59.0492 0.511347 +62.0151 2.065508 +63.0229 21.431651 +64.0182 8.358003 +64.0307 3.015471 +65.026 3.141462 +65.0386 16.205972 +66.0101 0.251479 +66.0212 0.38587 +66.0338 1.182064 +66.0464 1.411221 +67.0416 1.7636 +67.9892 2.079976 +68.013 3.120126 +68.0494 0.933683 +69.0446 0.471439 +71.0491 100 +75.0103 1.477857 +75.0229 1.323093 +76.0181 2.919392 +76.0307 1.701348 +77.0134 0.367814 +77.026 6.156056 +77.0386 0.529708 +78.0338 30.168654 +79.0177 0.550793 +79.029 2.986545 +79.0416 8.438976 +80.0131 2.492523 +80.0494 14.204936 +81.0335 2.155256 +81.0446 0.333073 +82.065 0.335081 +86.06 1.185898 +88.0182 2.58077 +89.0261 1.039748 +89.0386 0.485493 +90.0339 24.567253 +91.0417 10.866564 +92.0257 0.951332 +92.0369 16.594845 +92.0495 10.569638 +93.0334 0.398685 +93.0448 2.663733 +93.0573 0.561191 +94.0287 0.588881 +95.0366 1.407914 +95.0491 3.700055 +96.0443 4.176496 +97.0522 0.491742 +101.0261 2.800464 +102.0338 1.897283 +103.029 3.092835 +103.0417 2.161281 +104.0131 1.009987 +104.0368 1.977019 +104.0494 2.809042 +105.0447 69.536076 +106.0287 14.621501 +106.0525 11.317883 +107.0366 5.18865 +107.0604 2.844089 +108.0443 3.56618 +109.0523 0.332809 +110.0602 1.017591 +111.044 2.445875 +115.029 1.593673 +116.0369 2.936142 +116.0495 0.507344 +117.0447 9.434001 +118.0287 3.345796 +118.0525 7.756519 +119.0367 3.858426 +119.0478 0.536335 +119.0604 6.325205 +120.008 7.366338 +120.0319 8.219187 +120.0444 16.234954 +120.0557 1.047276 +121.0283 0.331945 +121.0396 2.917087 +129.0446 7.192801 +130.04 5.135643 +130.0525 1.221328 +131.0241 2.213026 +131.0478 1.415539 +131.0604 2.861241 +132.0318 0.944271 +132.0446 0.269371 +132.0557 1.774471 +133.0396 28.790855 +133.0635 2.06544 +134.0237 2.231835 +134.0474 11.685656 +135.0314 4.118003 +135.0553 13.430367 +136.0268 1.963714 +136.0395 0.507989 +141.0322 0.496542 +142.04 0.52273 +143.0478 1.191762 +144.032 0.296082 +144.0559 2.514485 +145.0396 8.235403 +145.0634 0.532912 +146.0236 6.163344 +146.0345 0.352627 +146.0474 0.337744 +146.0591 0.47271 +146.0714 0.55932 +147.0553 22.265263 +147.0664 4.671823 +148.0396 2.017513 +148.0745 0.551795 +149.0712 0.519816 +150.0549 2.049014 +151.0502 1.115771 +156.0555 1.27379 +157.0393 0.249176 +158.0711 0.408534 +159.0427 3.040396 +159.0553 0.57264 +160.0505 3.693558 +161.0345 11.745955 +162.0423 1.204209 +162.0663 1.552521 +163.0501 2.404785 +168.0562 0.34402 +172.0506 1.081464 +173.0345 5.008681 +173.0584 0.565572 +173.0821 1.481454 +174.0536 0.279032 +174.0662 0.348234 +175.0502 7.686413 +176.0695 0.535301 +177.0296 1.9805 +177.0659 1.378586 +179.0451 0.340292 +185.0824 0.286486 +186.0296 1.801031 +187.0379 0.841405 +187.0501 0.288882 +188.0454 3.714293 +189.0528 0.25829 +189.0658 0.246913 +189.0773 0.333993 +190.0612 2.106291 +191.0452 2.24165 +204.0642 0.414726 +206.0566 0.252265 +217.0724 1.007057 +219.0876 0.300978 +229.073 0.37062 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.028343999986191193 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.199 +# NumPeaks = 102 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +50.0036 16.547443 +55.0302 58.574502 +62.0036 1.423357 +63.0115 0.80639 +64.0067 3.102866 +64.0193 6.199242 +65.0146 49.881939 +65.9986 100 +66.0098 19.73964 +67.0302 37.576331 +68.0142 1.880496 +69.0094 0.167156 +69.0348 0.23713 +72.0092 0.680468 +74.0037 3.057958 +76.0194 9.602068 +77.0146 10.113328 +77.9986 0.225884 +78.0349 0.788114 +79.0303 0.752568 +81.0458 0.843746 +84.0455 0.771702 +88.0068 0.296566 +88.0192 0.352086 +89.0145 17.650306 +89.9985 14.521424 +90.0097 17.117692 +90.0349 2.449663 +91.0302 5.214524 +92.0142 8.494561 +92.0253 1.377292 +93.0094 6.056442 +94.0299 1.763936 +101.0145 0.267268 +102.0097 0.293508 +102.0224 0.329389 +103.0063 1.156667 +103.0302 0.692572 +104.0017 0.771422 +104.0142 0.635187 +104.0381 0.320829 +105.0094 0.194105 +105.022 1.043912 +105.0333 0.695668 +105.0458 3.462673 +106.0172 1.826226 +106.0289 0.937478 +106.041 0.351769 +107.0251 1.008272 +107.0364 0.288677 +115.0302 2.01992 +116.0255 5.889695 +117.0095 5.754803 +118.0173 0.233773 +118.0299 2.3453 +118.0412 3.572071 +119.0251 34.502931 +120.0092 0.347125 +120.0204 0.979086 +120.0329 3.926115 +121.0408 0.911201 +129.0333 0.939903 +130.0172 10.924511 +131.0251 1.485553 +132.0204 0.604863 +132.0329 3.499599 +132.0568 0.26171 +133.0282 1.171214 +133.0408 3.690552 +134.0245 0.178328 +134.0358 0.180006 +142.0414 0.294309 +143.0251 1.415244 +143.0364 2.040398 +144.0204 52.167485 +145.0282 7.390821 +145.0521 2.031632 +146.036 6.820348 +147.0201 1.249393 +147.0437 0.503745 +147.068 0.515568 +148.028 0.175679 +148.0518 0.238398 +157.0282 1.957482 +157.0519 1.101409 +158.0122 0.661035 +158.036 1.787211 +158.0593 0.183232 +159.0203 0.332653 +159.0317 0.613404 +160.0516 1.513341 +171.0314 1.302078 +172.039 1.556813 +172.0515 0.224373 +173.0468 2.544012 +173.0835 0.64192 +174.0545 0.327058 +175.0622 0.211002 +185.0468 0.354212 +186.0544 0.249177 +199.0621 0.15205 +201.0789 0.153691 + +# SampleName = N-desmethylpheniramine +# InChI = InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3 +# InChIKey = GDCVFNAQLOMGMS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000100010000001000010100010000001100110100110010000000000011000101101101101011010111101000000000000000000000000000 +50.0151 0.134277 +51.0229 0.153703 +63.0229 0.151399 +65.0385 5.465384 +66.0463 0.164726 +77.0384 0.276974 +78.0338 0.738011 +79.0415 0.165267 +80.0493 0.217911 +89.0384 0.382849 +90.0464 0.804041 +91.0542 17.210238 +92.0494 0.723383 +93.0573 1.565112 +94.0651 0.258778 +95.0491 0.343321 +96.0443 0.962666 +103.0541 0.635452 +104.0494 0.702948 +105.0446 0.294869 +110.06 0.888044 +115.0542 2.814095 +116.0495 0.251109 +116.0621 0.124254 +117.0573 10.024262 +118.065 24.039877 +119.0729 1.101474 +128.0494 0.838023 +128.0621 0.319426 +129.0447 0.161331 +130.0651 0.141154 +134.0601 0.132845 +139.0542 2.386516 +140.0496 0.456564 +140.062 2.210359 +141.0699 0.849806 +146.0598 0.213786 +152.0619 0.397805 +153.07 0.125542 +154.0652 0.115205 +165.0579 0.101838 +165.07 0.121684 +166.0651 10.576007 +167.0729 100 +168.0807 9.284242 +179.0724 0.188322 +180.0807 2.512203 +181.0885 0.131344 +184.0755 0.143837 +192.0808 0.493332 +193.0885 1.11485 +194.0964 2.929933 +196.1117 0.300993 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1751 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +51.0229 0.132132 +53.0023 0.104176 +53.0387 0.110075 +56.0495 0.113152 +57.0573 1.05553 +58.0652 1.17894 +65.0386 2.446989 +67.0542 28.463193 +68.0495 5.896054 +69.0699 0.685762 +70.0651 6.096103 +77.0386 6.196083 +78.0464 0.217617 +79.0542 3.961382 +80.0494 0.53271 +81.0335 0.545694 +81.0573 0.693395 +81.0698 0.226988 +82.0651 10.482401 +83.073 5.664165 +86.0601 0.236314 +91.0542 50.992007 +93.0699 100 +94.065 1.701488 +95.0491 17.492304 +95.0729 3.131793 +95.0855 7.837405 +96.0808 6.267204 +97.0885 0.451101 +98.0964 3.056174 +103.0542 17.177918 +105.0447 8.073984 +107.0726 0.105058 +107.0855 0.178498 +108.0808 1.215475 +109.0886 2.062629 +110.0967 0.158426 +121.0648 5.758706 +122.0963 0.862034 +124.1121 59.2679 +125.1198 0.658536 +140.1069 2.654056 +142.1227 8.851308 +214.1585 0.162353 +290.1762 0.133135 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.123 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +59.0491 0.182612 +91.0542 0.230608 +107.0491 1.180536 +116.0494 26.843432 +117.0572 0.800465 +118.0651 0.206189 +121.0648 2.424586 +132.0442 0.320171 +134.06 1.730521 +135.044 1.652866 +146.06 2.62422 +148.0756 0.249813 +179.0854 0.600483 +181.0884 0.242527 +181.1009 0.265738 +182.0965 0.256547 +192.0654 18.432595 +194.0723 0.234784 +194.0963 0.89287 +195.0803 0.214352 +196.112 2.210252 +206.0593 0.187048 +206.0962 0.37166 +207.0805 1.034335 +207.1041 0.21184 +208.0887 0.185477 +209.0838 2.511744 +209.0961 11.923417 +222.0913 100 +223.0989 0.489331 +224.107 41.152537 +225.0911 0.190351 +235.0753 22.219947 +236.0826 0.512101 +238.1226 1.984459 +240.1019 1.000191 +250.0862 1.870496 +251.094 0.328035 +253.0859 47.933978 +254.1175 11.688543 +268.0967 5.442663 +282.1125 15.47504 + +# SampleName = Norfenfluramine +# InChI = InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3 +# InChIKey = MLBHFBKZUPLWBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039956000023266824 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.0995 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000010110001100100000010000000000010000000001000101100011010111101000000000000000000000000000 +109.0445 0.157725 +159.0416 71.241302 +167.0665 0.16544 +172.0488 0.123772 +184.0933 0.173414 +187.0728 100 +204.0995 50.740664 + +# SampleName = Dihydrocodeine +# InChI = InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = RBOXVHNMENFORY-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1751 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110001101001010110011001001110110101110001111001000011100011111111011011111111111000000000000000000000000000 +195.0805 0.291564 +199.0753 0.574826 +199.1116 0.120024 +201.091 0.744817 +213.0912 0.281549 +217.1224 0.233056 +227.1068 0.893454 +243.1016 0.456743 +245.1174 2.249397 +284.1652 0.158748 +287.151 0.10202 +302.1751 100 + +# SampleName = ortho-Chlorophenylpiperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 +# InChIKey = PWZDJIUQHUGFRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0651 0.2159 +118.0647 0.111254 +119.073 0.195352 +154.0418 4.081656 +195.0685 0.284898 +197.0839 100 + +# SampleName = Norfenfluramine +# InChI = InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3 +# InChIKey = MLBHFBKZUPLWBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039956000023266824 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.0995 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000010110001100100000010000000000010000000001000101100011010111101000000000000000000000000000 +53.0022 0.149036 +57.0134 0.58898 +59.0291 0.458993 +63.0229 0.764809 +64.0307 0.11464 +65.0385 0.20083 +66.0464 0.200206 +75.0041 0.149858 +75.0229 1.270571 +77.0021 1.665031 +83.0291 10.433306 +89.0386 5.766335 +90.0464 3.695058 +93.0135 0.414584 +95.0291 0.431049 +98.0151 0.508574 +99.0229 5.944062 +107.029 0.197906 +108.0368 0.218303 +109.0448 100 +113.0195 0.252839 +115.0542 0.186162 +119.0292 4.374125 +123.0352 0.450313 +133.0259 1.023316 +137.0397 0.89107 +138.0276 0.273473 +139.0354 4.349328 +141.0258 1.093312 +146.0526 0.512868 +147.0353 9.775758 +151.0355 0.130354 +155.0603 0.114652 +158.0337 0.582997 +159.0416 16.236707 + +# SampleName = Clarithromycin N-Oxide +# InChI = InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = KDRPFIWYMNONLJ-KCBOHYOISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01811199990697787 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.4791 +# NumPeaks = 168 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000001001000001001000011010000000000110011101110110011000001001101110011011101100011100110111010110111010111111110111000000000000000000000000000 +53.9975 0.267923 +55.0178 1.361585 +55.0542 19.67649 +56.0495 1.693684 +57.0335 8.217924 +57.0699 4.263449 +58.0651 4.932134 +59.0491 1.905131 +60.0444 1.093692 +62.06 1.556119 +65.0386 4.420092 +67.0542 37.57777 +67.9893 0.114165 +68.0495 0.401169 +69.0335 7.343419 +69.0699 21.43027 +70.0651 8.045151 +71.0491 2.693225 +71.0729 1.27887 +71.0856 0.341847 +72.0444 2.505023 +72.0807 4.1296 +73.0284 0.440092 +73.0522 0.352113 +73.0648 1.358104 +74.0599 0.601638 +75.0441 0.124006 +77.0384 0.608117 +79.0542 11.005484 +80.062 0.111906 +81.0699 14.728025 +82.0651 0.814055 +83.0491 52.33139 +84.0808 10.070498 +85.0284 4.333055 +85.0648 3.931247 +86.06 2.994248 +87.0441 0.734707 +87.0679 0.638679 +87.0805 0.102261 +88.0757 3.45533 +91.0542 10.148882 +93.0699 10.453547 +95.0492 10.855324 +95.0855 15.057779 +97.0284 0.67357 +97.0648 8.931715 +98.0602 0.421589 +98.0964 4.005426 +99.0442 0.136788 +99.0804 1.10216 +99.1043 0.253918 +100.0757 0.358155 +100.1121 3.483218 +101.0234 0.148771 +101.0597 0.976756 +102.0914 0.387259 +103.0542 1.613212 +104.062 0.126281 +105.0448 1.077869 +105.0699 16.678251 +106.0777 0.518071 +107.0492 0.694719 +107.0855 10.127053 +108.0569 0.897743 +108.0934 0.107991 +109.0648 16.93473 +109.1012 14.05724 +110.0725 0.103945 +111.044 1.544879 +111.0804 2.333107 +113.0597 4.520331 +113.096 0.860008 +114.0913 1.195207 +115.0542 0.45671 +115.0753 0.320791 +116.0707 0.253914 +116.107 0.228812 +117.0698 2.022368 +119.0856 13.848262 +120.0935 0.295988 +121.0648 1.226562 +121.1012 19.867952 +122.0726 1.506803 +123.0804 100 +124.0883 0.350616 +125.0597 1.464492 +125.0961 4.832113 +127.0754 0.821427 +127.1117 0.260458 +128.0619 0.422548 +128.107 0.99798 +129.0698 1.189918 +130.0778 0.371322 +131.0855 2.325235 +132.0656 1.182497 +133.0648 0.422705 +133.076 1.136374 +133.1012 3.322947 +134.109 0.143746 +135.0804 2.691858 +135.1168 1.407792 +136.0883 1.03878 +137.0961 12.042001 +139.0753 0.716616 +139.1117 0.835749 +140.1069 0.52885 +142.0777 1.117638 +143.0856 0.918703 +144.0934 1.649427 +145.0648 0.319731 +145.1011 2.564734 +146.0727 0.124664 +147.0804 1.392585 +147.1168 4.063927 +149.0962 1.517096 +149.1326 1.190858 +150.1039 0.121727 +151.0754 1.382196 +151.1117 1.447462 +152.0832 0.36411 +153.091 0.598292 +155.0856 0.40871 +155.1065 0.131017 +156.0935 0.602141 +157.1012 2.320544 +158.1089 0.780512 +159.0805 0.42712 +159.1168 2.693236 +160.0883 0.601703 +161.0961 0.980609 +161.1327 0.29932 +162.1041 0.143974 +163.0751 0.322127 +163.1117 2.514358 +164.1197 0.640367 +165.0911 1.226898 +165.1275 1.050963 +168.0935 0.10458 +169.1011 0.364055 +170.1092 0.723208 +171.1169 0.598367 +172.0882 0.257578 +172.1246 0.836353 +173.0959 0.371809 +173.1323 0.787816 +174.104 0.269774 +174.1121 0.111187 +175.1118 1.726589 +176.1197 0.108443 +177.1274 1.366369 +179.1066 0.441342 +181.0855 0.12181 +181.101 0.140514 +183.117 0.14799 +185.1326 0.316873 +186.1036 0.120609 +187.1119 0.358199 +187.148 0.364303 +188.1194 0.14437 +189.1273 0.341885 +193.1222 0.408861 +195.1168 0.357372 +197.1325 0.131222 +201.1272 0.359897 +203.1429 0.132082 +213.1271 0.108753 +215.1429 0.143205 + +# SampleName = ortho-Chlorophenylpiperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 +# InChIKey = PWZDJIUQHUGFRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +50.015 0.3245 +51.0228 0.29872 +53.0386 0.878379 +56.0495 2.072035 +58.0651 0.793844 +65.0386 1.175842 +68.0494 0.415547 +70.0651 3.76895 +77.0385 2.057887 +86.9995 0.159826 +90.0339 0.27983 +90.0464 0.186361 +91.0542 16.899488 +92.0494 0.421729 +92.062 5.363123 +93.0573 0.773745 +95.0491 3.274589 +98.9996 1.323105 +102.0464 0.340656 +104.0494 2.804024 +105.0447 1.760364 +105.0573 0.405723 +106.0651 0.173812 +112.0074 0.833105 +113.0152 0.170318 +116.0496 0.159527 +117.0573 6.111139 +118.0651 100 +119.0729 53.950625 +120.0807 2.76894 +125.0152 0.151037 +126.0105 2.193034 +127.0183 3.548251 +128.0261 0.647383 +129.0102 0.253019 +130.065 0.205723 +132.0683 0.196279 +132.0809 0.191136 +138.0105 2.340341 +139.0057 0.734926 +140.0261 8.578641 +152.0261 0.207016 +154.0418 33.573955 +166.0418 0.764176 +167.0373 0.221765 +195.0681 0.261907 +197.084 0.254752 + +# SampleName = N-Nitrosopyrrolidine (NPYR) +# InChI = InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 +# InChIKey = WNYADZVDBIBLJJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 101.0709 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000010010000000101000101000000001100001110110100011100100011000100001101001011010010011000000000000000000000000000 +53.0386 0.340891 +55.0542 19.068361 +56.062 0.375049 +59.024 1.154247 +70.0651 0.153011 +101.0709 100 + +# SampleName = Phenytoin +# InChI = InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) +# InChIKey = CXOFVDLJLONNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0826 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011100010000010010011100000000100010100001011100011100010000010100111100001000001111011111000000000000000000000000000 +93.0347 0.157981 +102.0349 100 +105.0346 0.51317 +120.0455 0.315838 +121.0295 0.540267 +131.0375 0.151001 +146.0247 2.201609 +150.0327 0.110784 +180.0821 0.384372 +207.0693 0.652481 +208.0768 4.698792 +251.083 0.55109 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03403599993134776 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1599 +# NumPeaks = 140 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +63.9625 86.280911 +64.9703 3.323586 +65.9986 6.813077 +66.035 1.60709 +67.019 0.180788 +68.0142 0.126216 +68.0506 1.351966 +68.9984 0.147668 +70.0663 0.149716 +72.0091 0.885564 +78.0349 0.763525 +79.9574 2.417334 +80.0268 1.268351 +81.022 0.187899 +82.0301 0.10826 +90.0349 6.225962 +91.0427 10.344607 +92.0506 44.516825 +93.0016 64.828695 +94.0298 3.518454 +95.0138 0.14106 +96.0456 0.111434 +98.0612 0.142245 +102.035 0.508963 +104.0144 0.144574 +104.0508 0.187959 +105.0221 0.80243 +106.0299 0.809501 +107.0377 100 +108.0215 0.151243 +108.0456 2.446177 +110.0247 1.557962 +117.046 0.184062 +118.0299 0.654683 +119.0378 0.105529 +120.0455 15.377297 +121.0296 0.869737 +121.0533 0.328516 +122.0248 9.289884 +122.0612 39.88046 +123.0326 1.770143 +124.0403 0.155682 +130.0662 0.396967 +132.0094 0.111514 +132.0328 1.082641 +133.017 0.572212 +133.0409 1.062978 +133.0534 0.634035 +134.0248 9.68193 +134.0612 1.589054 +135.0326 7.391857 +136.0404 2.319639 +137.0483 0.851459 +138.0196 0.893879 +138.0562 0.11288 +139.0099 0.317811 +143.0614 0.589867 +144.0455 0.389274 +145.0408 1.222114 +146.0246 0.711424 +146.0484 0.414381 +146.0611 0.644118 +147.0327 0.561647 +147.0565 2.138971 +148.0405 26.415451 +148.0769 4.294171 +148.9947 0.142044 +150.0198 0.6634 +150.0436 0.925232 +151.0514 1.168848 +152.0354 9.410296 +152.0718 1.617193 +155.0047 5.259373 +156.0126 25.947643 +157.9919 0.111393 +158.0486 0.432679 +159.0563 1.583611 +160.0274 0.671072 +160.0773 0.105147 +161.0357 2.703571 +161.0722 0.192538 +162.0436 2.1411 +162.0562 0.449551 +162.0925 1.3318 +163.0276 0.224655 +163.0513 0.95765 +164.0355 4.370837 +164.0591 1.927894 +165.0673 0.118925 +166.051 1.273653 +169.9918 0.379573 +170.9997 2.820809 +171.036 0.804138 +171.0565 1.080934 +172.0642 0.347256 +173.0355 0.190208 +173.0721 1.132674 +173.9869 0.18342 +174.0435 0.84224 +175.0514 1.082621 +176.0592 0.815888 +176.0716 0.76477 +177.0669 4.398856 +183.0564 0.528727 +184.0074 6.025851 +184.0438 9.458782 +185.072 1.031444 +186.0231 10.414383 +187.0877 0.679367 +188.059 0.457846 +189.0668 1.112087 +190.0748 1.764459 +197.9868 0.549214 +198.0232 1.362672 +199.0509 0.107477 +201.0668 0.881045 +202.0748 1.45394 +203.0826 2.290294 +204.0905 0.780537 +205.0617 0.169279 +205.0981 0.163394 +211.0182 0.647452 +212.0025 6.003697 +212.0388 4.321126 +215.0829 0.481145 +216.0908 0.378348 +217.0621 0.766096 +217.0983 1.185217 +218.1053 0.160542 +226.0545 0.636947 +229.0986 0.49882 +236.0807 0.102315 +237.0341 0.199729 +239.0497 0.108702 +240.0336 3.99974 +241.029 1.152197 +241.0398 0.149174 +245.1177 0.114928 +253.0285 0.143209 +295.0758 0.108883 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03403599993134776 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1599 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +50.0036 2.340632 +63.9625 100 +64.9703 1.872448 +65.0033 0.367751 +65.0398 0.752276 +65.9986 9.075482 +66.035 2.055445 +67.0189 0.467565 +68.0144 0.17269 +68.0506 0.483635 +68.9982 0.10349 +76.0194 0.621436 +78.035 0.392581 +80.0268 5.398692 +88.0193 1.304574 +89.0269 0.134372 +90.0349 10.352356 +91.0191 0.382686 +91.0427 2.546683 +92.0142 5.022905 +92.0506 28.171739 +93.0016 5.692534 +93.0347 0.785595 +94.0298 2.030182 +95.014 0.537921 +96.0455 0.110865 +102.0349 0.365872 +103.0428 0.144824 +104.0142 1.751647 +104.0381 0.58285 +104.0507 0.153707 +105.022 2.58403 +106.0299 0.817985 +107.0377 37.379589 +108.0219 0.147861 +108.0456 0.827983 +115.0302 0.534389 +117.046 0.365872 +118.0299 3.895565 +119.0377 0.115574 +120.0455 27.227129 +121.0296 0.130902 +122.0247 2.104216 +122.0611 1.374435 +123.0327 0.332449 +131.0378 0.295907 +132.0092 0.761551 +132.0329 0.941822 +132.0454 0.140342 +133.017 0.791689 +133.0408 1.337935 +133.0533 0.165667 +134.0247 2.138155 +134.0614 0.445854 +135.0327 1.886102 +136.0405 1.300773 +143.0251 0.169344 +144.0455 0.707637 +145.0408 1.521862 +146.0248 2.540424 +146.0486 0.171079 +146.0613 0.13243 +147.0325 0.612554 +147.0566 1.174706 +148.0405 7.198056 +150.0196 1.064791 +152.0353 0.905177 +156.0128 0.332965 +158.0488 0.321377 +159.02 0.160358 +159.0564 0.171038 +160.0281 0.304769 +161.0358 3.526554 +162.0437 1.116949 +163.0275 0.12772 +171.0566 0.162031 +175.0512 0.14972 +183.0564 0.146311 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03903999999010921 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.1576 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +56.0495 2.227143 +58.0651 3.098813 +68.0494 0.403577 +69.0572 0.110216 +70.0651 2.254961 +71.0603 0.482906 +71.0729 0.171539 +72.0807 0.399213 +78.0464 0.222153 +82.065 0.380637 +83.0603 0.586767 +84.0682 2.612376 +84.0807 0.872901 +85.076 0.240147 +86.06 4.833732 +86.0963 0.381315 +91.0542 0.791456 +97.076 0.819044 +98.0601 0.297456 +98.0838 0.695606 +99.0916 7.087048 +100.0756 0.591379 +103.0389 0.722223 +103.0542 1.231354 +104.062 2.572171 +105.0698 0.484181 +111.0916 0.94134 +112.0993 0.208521 +114.0913 0.547316 +125.0153 0.565343 +128.0495 0.143361 +129.1022 0.125736 +130.0651 0.568771 +132.0655 4.933076 +137.0153 0.818477 +138.023 1.702869 +139.0308 0.455818 +144.0653 0.284838 +146.0811 1.17545 +146.0965 0.111577 +152.0619 0.147847 +153.0699 0.640447 +154.0776 0.279323 +158.0811 0.403585 +159.0915 0.131124 +160.0968 0.551497 +164.0262 0.293247 +165.0699 24.696142 +166.0777 72.117496 +179.0855 3.862922 +181.065 0.13407 +182.0727 0.149021 +183.0804 2.933589 +187.1076 2.054196 +193.0761 4.364422 +194.0964 0.130372 +199.031 0.973134 +200.0386 0.105061 +201.0465 100 +206.0964 3.933612 +207.1053 0.202891 +215.0626 0.419194 +216.0574 1.14204 +227.0494 0.291669 +228.0574 15.495223 +240.0574 9.595916 +241.0653 0.274853 +242.073 6.204456 +256.0879 0.191911 +268.0885 0.114741 +271.0993 0.381146 +283.0997 0.451725 +285.1154 0.632504 +299.1308 0.912801 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03903999999010921 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.1576 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +99.0916 0.137759 +112.0994 1.284951 +146.0811 0.869972 +187.1077 1.148314 +188.1154 0.133188 +201.046 2.29894 +229.0655 0.108385 +241.0654 0.271136 +312.139 0.281696 +387.1473 0.373632 +388.1549 1.07672 +405.1575 100 + +# SampleName = Maprotiline +# InChI = InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 +# InChIKey = QSLMDECMDJKHMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010001001000000110011001001100110100010010011000000001000001101101101011010111101000000000000000000000000000 +58.0652 0.161691 +65.0386 0.96138 +69.0698 0.164507 +70.0651 2.77655 +72.0807 1.311534 +79.0543 0.549805 +91.0542 41.877674 +95.0492 0.126524 +103.0542 0.540074 +105.0699 2.724649 +115.0542 11.269793 +116.062 0.962977 +117.0699 37.928522 +119.0854 0.585877 +127.0542 0.142827 +128.062 4.662398 +129.0698 4.671522 +131.0856 10.634309 +141.0698 20.214292 +143.0856 2.487907 +145.0649 0.416826 +152.0618 0.137533 +153.0699 0.406317 +154.0777 1.945427 +155.0603 0.706499 +155.0855 1.354834 +165.07 1.557249 +167.0854 0.306131 +169.1012 2.680956 +176.0615 0.287174 +177.0695 0.125394 +178.0777 58.033687 +179.0855 5.161106 +189.0699 2.173438 +190.0778 5.560364 +191.0855 100 +192.0931 0.303518 +193.1012 4.5755 +202.0776 1.826198 +203.0854 8.609249 +204.0935 24.94598 +205.1012 4.052795 +206.1097 0.121923 +216.0938 0.128684 +217.1012 2.852052 +218.1091 2.456609 +219.1169 18.540217 +232.125 0.158524 +250.159 1.288631 + +# SampleName = 1-[(4-Chlorophenyl)phenylmethyl]piperazine +# InChI = InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 +# InChIKey = UZKBSZSTDQSMDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04771200002551268 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.131 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100111000100000010100110010001100000101110010011000010011000101101101101011010011101000000000000000000000000000 +85.076 0.221253 +165.0697 0.825996 +166.0778 1.297033 +193.0765 0.146427 +201.0465 100 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03903999999010921 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.1576 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +56.0495 0.658244 +58.0651 2.196207 +68.0494 0.129913 +69.0572 0.120008 +70.0651 0.660111 +71.0603 0.224769 +71.0729 0.136269 +72.0807 0.187245 +73.0885 0.128218 +82.0652 0.103802 +83.0603 0.219928 +84.0682 1.326349 +84.0807 0.741804 +85.076 0.114003 +86.06 1.356974 +86.0963 0.16511 +91.0541 0.144854 +97.076 0.960132 +98.0838 0.135658 +99.0917 6.448462 +100.0756 0.298934 +103.039 0.255023 +103.0542 0.110822 +104.062 1.18613 +111.0916 0.827004 +112.0995 0.878219 +114.0914 0.759486 +125.0152 0.120479 +130.0651 0.174168 +132.0655 6.493945 +137.0153 0.112354 +138.0231 0.900689 +146.0811 3.357206 +153.0699 0.484502 +158.0813 0.289628 +159.0916 0.275902 +160.0969 0.705244 +164.0261 0.108383 +165.0698 3.89723 +166.0777 12.062304 +179.0855 2.331289 +183.0804 0.811784 +187.1077 4.586413 +189.0466 0.177878 +193.0762 1.106909 +199.0308 0.164236 +201.0465 100 +206.0964 4.056247 +214.0543 0.111597 +215.0626 0.125626 +216.0574 0.96221 +217.0411 0.254164 +228.0575 10.646215 +229.0653 1.296113 +240.0575 11.169689 +241.0652 1.614469 +242.0731 10.077523 +256.0883 0.4419 +268.089 0.105873 +283.0997 0.947554 +285.1153 1.323146 +299.131 4.02642 +313.147 0.195973 + +# SampleName = 1-[(4-Chlorophenyl)phenylmethyl]piperazine +# InChI = InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 +# InChIKey = UZKBSZSTDQSMDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04771200002551268 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.131 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100111000100000010100110010001100000101110010011000010011000101101101101011010011101000000000000000000000000000 +85.076 0.134626 +141.0702 0.109331 +163.0539 0.126367 +165.07 34.507623 +166.0777 100 +183.0805 3.223024 +193.0762 4.974161 +199.031 1.217925 +201.0466 41.352685 + +# SampleName = Bupivacaine +# InChI = InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) +# InChIKey = LEBVLXFERQHONN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951600001528277 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2274 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001100000110001110010010100000000011101111110110001011000101011101101101111001011110111111000000000000000000000000000 +84.0808 1.875438 +98.0965 2.879524 +112.1121 0.225042 +140.1435 100 +150.0913 0.563316 +289.2274 0.36088 + +# SampleName = Maprotiline +# InChI = InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 +# InChIKey = QSLMDECMDJKHMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010001001000000110011001001100110100010010011000000001000001101101101011010111101000000000000000000000000000 +58.0652 0.150734 +65.0386 1.505209 +70.0651 2.645434 +72.0807 0.754201 +77.0386 0.114533 +79.0543 0.905833 +91.0542 46.033944 +95.0491 0.46635 +103.0542 1.404891 +105.0446 0.134503 +105.0699 2.603611 +115.0542 20.511818 +116.062 1.793443 +117.0698 26.762125 +127.0541 0.598145 +128.062 7.194463 +129.0699 3.880228 +131.0856 5.677662 +141.0698 19.423348 +143.0857 1.094881 +145.0648 1.20417 +152.0622 0.684875 +153.0699 1.264693 +154.0778 1.943891 +155.0605 1.281012 +155.0853 0.751072 +165.0699 5.218089 +167.0853 0.153088 +169.1012 0.547486 +176.0622 0.16983 +177.0704 0.413156 +178.0777 65.70167 +179.0855 4.730491 +189.0699 9.955239 +190.0778 17.068728 +191.0855 100 +192.0928 0.349364 +193.1012 1.331799 +202.0776 5.179943 +203.0854 21.690977 +204.0934 22.710017 +205.1011 1.116174 +215.0856 0.606178 +216.0937 0.166445 +217.1013 3.048458 +218.109 1.875639 +219.1169 3.212517 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.034747999990258904 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.0312 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +64.0192 14.076135 +65.0145 4.603372 +65.9985 1.639819 +66.0097 0.16804 +79.0302 1.816774 +92.0254 100 +93.0093 0.230816 +107.0251 9.08344 +135.0312 40.960476 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025427999958083092 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +98.9996 0.118862 +115.0541 0.136703 +123.9949 0.103643 +125.0027 0.218031 +132.9607 0.39254 +139.0542 1.698708 +140.0495 1.077079 +140.0616 0.164068 +159.9714 0.113179 +164.0495 0.138382 +165.0574 0.196484 +166.0652 4.029351 +167.073 10.672305 +168.0808 0.737636 +177.0572 0.276806 +178.0651 0.189252 +179.0728 0.165153 +183.0682 0.362368 +193.0523 0.690421 +194.0602 6.433943 +195.0679 16.609696 +196.0758 3.059323 +200.0266 0.139664 +201.034 1.751444 +202.0418 6.812903 +204.0557 0.143423 +212.0264 0.523854 +212.0708 0.132468 +214.0419 2.457748 +224.071 0.172883 +226.086 0.105083 +229.0285 0.291692 +230.0367 100 +236.9924 0.162992 + +# SampleName = Maprotiline +# InChI = InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 +# InChIKey = QSLMDECMDJKHMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010001001000000110011001001100110100010010011000000001000001101101101011010111101000000000000000000000000000 +91.0539 0.169006 +117.0698 0.769 +131.0853 0.171523 +143.0857 0.13727 +169.1012 0.493507 +191.085 0.273004 +219.1166 0.35635 +247.1486 0.553642 +250.1591 5.100311 +278.1904 100 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022572000034415396 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +166.0662 14.60195 +167.0502 15.307428 +187.0195 3.473831 +188.0274 0.365118 +192.0452 2.291137 +193.0534 3.634607 +194.0611 65.403579 +198.0558 1.693581 +200.0278 0.441098 +202.0436 0.933401 +215.0145 36.701501 +228.0224 3.934171 +229.03 55.220474 +230.0378 100 +230.9518 0.510864 +266.0145 65.093673 + +# SampleName = Olopatadine +# InChI = InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- +# InChIKey = JBIMVDZLSHOPLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1751 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110011000101110110100011011000001000011100001111111011111111111111000000000000000000000000000 +58.0652 31.803074 +70.0651 6.33102 +71.0729 0.588555 +72.0807 1.725263 +77.0383 0.242567 +81.0334 0.124542 +81.0697 0.209431 +82.065 0.609264 +84.0807 47.738492 +85.0885 6.113174 +86.0964 0.13511 +91.0542 13.502757 +93.0699 2.12715 +95.0492 1.027181 +103.0541 0.17012 +105.0447 0.12483 +105.0699 1.08195 +107.0492 0.425194 +109.0648 2.343723 +114.0913 0.159612 +115.0542 11.995561 +117.0698 26.39691 +119.0491 2.285864 +120.0568 0.16356 +121.0648 1.407485 +123.044 10.677053 +128.0619 0.864643 +129.0698 10.952511 +131.0491 2.816704 +131.0855 0.223313 +135.0441 0.44762 +137.0597 15.897396 +141.0698 23.449525 +142.0778 2.005146 +143.0856 2.404786 +145.0647 0.416902 +147.0439 0.554184 +149.0597 1.174847 +153.0699 0.127085 +155.0851 0.133648 +157.0649 0.515389 +158.0967 0.213267 +159.0804 0.111392 +161.0597 1.490035 +165.0546 100 +166.0771 0.11639 +167.0855 0.205649 +169.0646 0.928776 +171.1044 0.430448 +172.1122 0.396719 +173.1199 2.941936 +174.128 0.20891 +177.0544 0.505437 +178.0773 1.49521 +179.0699 0.475095 +179.0855 7.605876 +181.1013 0.406702 +185.1201 0.188944 +186.1279 1.544144 +187.0754 0.572744 +189.0546 2.018601 +190.0773 0.241019 +191.0854 2.675807 +192.093 0.157372 +193.1011 2.982812 +195.0801 0.139948 +202.0774 0.689587 +203.0853 2.322598 +204.0934 4.001026 +205.0647 1.09961 +205.1012 5.022185 +206.0731 1.010931 +206.1088 0.157415 +207.0804 4.596016 +207.1172 0.229986 +208.0881 0.39761 +208.097 0.910257 +209.0962 0.768346 +215.0701 0.533835 +215.0855 2.456812 +216.0936 0.574606 +217.1013 2.153072 +218.0725 0.886819 +218.109 0.1281 +219.0805 8.548894 +219.1168 12.093108 +220.0882 0.200598 +221.0961 16.985538 +223.0756 0.792972 +223.1113 0.23286 +225.091 0.217329 +228.093 0.802401 +229.1012 17.416283 +230.109 0.465305 +231.0803 3.168906 +231.1171 0.502109 +232.0883 20.867521 +233.0961 4.717961 +234.1039 10.978103 +235.1115 0.224643 +236.0824 0.152939 +237.0907 0.146281 +239.0852 0.123061 +245.0968 0.994017 +246.1042 0.629 +247.1118 97.400786 +249.0916 0.971486 +249.127 1.799021 +252.0781 4.095919 +253.0859 9.463772 +257.0964 0.649169 +265.086 1.14152 +265.1219 0.47132 +267.1015 0.149149 +275.1065 0.493033 +277.123 0.151469 +278.0936 0.684092 +293.1172 6.500999 +308.1284 0.425597 +338.175 25.967882 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022572000034415396 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +90.0351 2.000149 +123.9958 19.086477 +140.0503 4.555597 +151.0425 5.646724 +164.0508 9.325164 +166.0661 35.496076 +167.0499 23.584869 +179.0378 20.1619 +192.0456 100 +193.0532 45.547998 +194.0611 22.091578 +228.0219 5.677756 + +# SampleName = N-desmethylpheniramine +# InChI = InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3 +# InChIKey = GDCVFNAQLOMGMS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000100010000001000010100010000001100110100110010000000000011000101101101101011010111101000000000000000000000000000 +50.0151 3.838474 +51.0229 4.233421 +52.0182 0.371858 +52.0307 0.533164 +53.0022 1.162616 +53.0386 1.219801 +53.9974 0.175653 +54.0338 0.11549 +62.015 1.343837 +63.0229 6.634962 +64.0308 0.630785 +65.0386 30.537125 +66.0464 2.594799 +67.0416 0.728344 +74.015 0.806289 +75.0228 2.781467 +77.0385 2.253008 +78.0338 10.357608 +79.0416 1.001031 +80.0494 0.608069 +87.0229 0.551912 +88.0307 1.878852 +89.0385 23.734954 +90.0464 11.354522 +91.0542 33.624006 +92.0494 1.899563 +93.0573 3.963428 +95.0365 0.163088 +95.0491 3.149199 +96.0444 10.968095 +101.0386 0.551235 +102.0464 1.587965 +103.0542 0.319771 +104.0494 1.753137 +105.0447 1.793778 +110.06 0.673919 +113.0385 7.201689 +114.0464 3.510463 +115.0542 23.069275 +116.0494 3.903294 +117.0573 38.619794 +118.0651 35.455656 +119.0491 0.653864 +126.0464 1.300995 +127.0416 0.558735 +127.0541 0.552254 +128.0494 3.172813 +128.0621 0.713192 +129.0446 1.815117 +130.0652 0.36808 +132.057 1.401328 +134.0601 0.433749 +138.0463 1.028181 +139.0542 100 +140.0494 40.17936 +140.0617 6.952548 +141.0572 1.451082 +141.0696 0.616906 +145.0647 0.126963 +146.06 0.523873 +151.0542 0.359454 +152.062 3.8646 +154.0653 0.1801 +155.0605 0.617945 +164.0493 2.366596 +165.0574 2.882339 +165.0699 0.936829 +166.0651 62.130626 +167.0729 33.312534 +168.0808 0.162413 +169.0645 0.560905 +178.0651 1.057143 +179.0604 0.178859 +179.0728 0.385895 +180.0807 0.510803 +184.0753 0.770333 +191.073 1.313508 +192.0808 1.188889 +193.0886 0.93484 + +# SampleName = Clarithromycin N-Oxide +# InChI = InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = KDRPFIWYMNONLJ-KCBOHYOISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01811199990697787 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.4791 +# NumPeaks = 190 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000001001000001001000011010000000000110011101110110011000001001101110011011101100011100110111010110111010111111110111000000000000000000000000000 +55.0541 0.622966 +57.0333 1.006372 +57.0698 0.340074 +58.0651 0.678584 +59.0491 0.173782 +60.0443 0.234462 +62.06 1.287346 +65.0385 0.206082 +67.0542 2.164046 +69.0333 0.544206 +69.0698 2.965735 +70.0651 2.974983 +71.049 0.293825 +71.0728 0.379692 +72.0443 0.220923 +72.0807 0.597067 +73.0648 0.207438 +74.06 0.201256 +75.0439 0.201688 +79.054 0.100813 +81.0697 0.419211 +83.0491 14.548564 +84.0807 1.88327 +85.0283 1.76727 +85.0647 2.02974 +86.06 1.753104 +95.0491 3.149423 +95.0855 0.659258 +97.0648 11.17286 +98.0965 0.768749 +99.0678 0.212864 +99.0803 0.787925 +99.1042 0.67845 +100.112 3.542152 +101.0233 0.103754 +102.0913 1.24686 +107.0854 0.678924 +109.0648 3.860795 +109.1011 4.708973 +111.0438 0.533677 +111.0804 0.749734 +111.1169 0.466189 +112.1121 0.182439 +113.0596 44.460678 +114.0913 13.820619 +115.0753 2.214146 +116.0707 0.562215 +116.1069 4.554887 +119.0853 0.593907 +121.1012 13.196373 +123.0803 100 +125.0597 0.851083 +125.096 4.640978 +126.0912 0.291078 +127.0753 3.245567 +127.1116 1.573668 +128.1069 10.591713 +129.0546 0.386982 +129.091 0.27391 +130.0862 0.188319 +132.0655 0.60411 +133.1011 0.272616 +135.0803 0.489819 +135.1165 0.723171 +137.096 7.630136 +139.0752 0.601435 +139.1117 2.525024 +140.1069 0.305968 +141.0547 0.186371 +141.0908 0.487532 +143.0702 1.528264 +143.1068 0.156374 +146.1175 2.576984 +147.0803 0.192195 +147.1168 0.927523 +149.0961 0.265969 +149.1324 4.222628 +151.0751 0.553516 +151.1117 0.68912 +151.1483 0.2136 +153.0909 5.305011 +155.1065 2.043501 +156.1019 7.109041 +157.0858 1.175523 +158.1175 3.907268 +159.1169 1.292326 +159.1252 0.245998 +161.1322 0.337071 +163.0754 0.207647 +163.1117 2.325047 +165.0909 3.545919 +165.1274 2.335633 +167.1066 0.595492 +167.143 3.650015 +169.0858 1.20095 +169.1222 0.504847 +171.1015 4.72569 +173.1326 0.284037 +174.1124 22.112827 +175.1116 1.243725 +177.1273 9.115103 +179.1065 0.937896 +179.143 0.495289 +181.0857 1.213061 +181.1222 3.093651 +183.1015 12.057084 +183.1379 0.997797 +185.1171 0.832503 +185.1325 0.170992 +187.148 1.672837 +188.1283 0.180291 +189.127 0.294956 +189.1636 0.578528 +191.1066 0.270209 +191.143 0.288917 +192.1229 6.250728 +193.1223 10.179833 +195.1379 13.560178 +197.1172 1.652575 +199.0964 1.112968 +199.1484 0.2245 +201.1637 0.504944 +203.1065 0.75438 +203.1433 0.531836 +205.1225 0.364295 +205.1587 4.596534 +207.1381 0.371447 +207.1741 0.445111 +209.1171 0.307899 +209.1534 0.640359 +211.1328 2.191384 +213.1485 1.341614 +215.143 1.050612 +217.1589 0.553694 +219.1382 0.102191 +219.1747 0.203877 +221.1172 7.037894 +221.1535 2.10023 +223.1331 0.593374 +223.1693 2.0218 +225.1642 0.101483 +227.1789 0.33334 +229.1587 0.657151 +231.1381 0.936122 +233.1535 7.360583 +235.1335 0.215745 +235.1692 0.812265 +239.1277 5.250819 +243.1743 0.869364 +245.1899 4.385381 +247.169 0.60245 +249.1484 1.537381 +251.1641 8.991151 +253.1589 0.378772 +259.133 0.466605 +261.1486 0.191117 +261.1848 1.01082 +263.2005 6.053752 +265.1799 1.04624 +267.1588 0.532975 +271.1541 0.276694 +271.1688 2.022751 +277.1433 1.155118 +279.159 5.192324 +289.1797 16.559894 +291.1952 1.50902 +301.2166 0.424195 +303.2316 0.417464 +307.1903 17.870093 +311.2007 0.249738 +320.2067 0.214867 +321.206 2.275424 +325.201 1.154979 +329.211 2.16867 +335.1852 5.060587 +339.2167 0.463283 +347.2217 9.793385 +353.1959 1.686899 +365.2323 16.514606 +379.248 5.104722 +383.2428 3.139646 +393.2272 8.437074 +397.2585 0.268401 +411.2377 2.743543 +425.2531 0.475365 +538.3374 1.346727 +556.3483 1.848823 +574.3586 8.050092 +588.3744 0.387072 +606.3848 44.852994 + +# SampleName = N-desmethylpheniramine +# InChI = InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3 +# InChIKey = GDCVFNAQLOMGMS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000100010000001000010100010000001100110100110010000000000011000101101101101011010111101000000000000000000000000000 +50.0151 0.973287 +51.0229 1.128981 +52.0182 0.103 +53.0022 0.318318 +53.0386 0.795921 +62.015 0.250075 +63.0229 1.579969 +64.0308 0.129593 +65.0386 18.884757 +66.0464 1.215058 +67.0416 0.272506 +74.0149 0.10498 +75.0229 0.603102 +77.0385 1.046537 +78.0338 4.321853 +79.0416 0.733375 +80.0494 0.495159 +88.0307 0.302077 +89.0385 4.997933 +90.0464 5.75085 +91.0542 28.299312 +92.0494 1.149061 +93.0573 3.716742 +94.0651 0.264617 +95.0365 0.314032 +95.0491 1.670104 +96.0444 4.457643 +102.0463 0.526787 +103.0542 0.545262 +104.0494 1.380602 +105.0447 0.768184 +110.06 0.904484 +113.0385 0.58018 +114.0464 1.170768 +115.0542 11.972274 +116.0495 1.13568 +116.062 0.351759 +117.0573 24.53437 +118.0651 46.158211 +119.0491 0.303984 +119.073 0.358175 +126.0464 0.426075 +127.0414 0.256229 +127.0542 0.344598 +128.0494 2.709039 +128.0621 0.79946 +129.0446 0.907622 +130.0652 0.360152 +132.057 0.543105 +134.0601 0.335773 +139.0542 39.661806 +140.0495 11.272774 +140.0619 9.640745 +141.0574 0.863631 +141.0699 1.168519 +145.0645 0.245072 +146.0598 0.444882 +152.062 2.363684 +153.0697 0.293131 +154.0651 0.328294 +155.0604 0.265608 +164.0495 0.563355 +165.0574 0.817252 +165.07 0.633312 +166.0651 60.529678 +167.0729 100 +168.0807 1.752877 +169.0646 0.23711 +178.0651 0.489424 +179.0727 0.558873 +180.0807 2.371702 +184.0756 0.973192 +191.0728 0.627147 +192.0807 1.667062 +193.0886 1.990182 +194.0965 1.6073 + +# SampleName = Tilidine +# InChI = InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17?/m1/s1 +# InChIKey = WDEFBBTXULIOBB-LDCVWXEPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 274.1802 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010100000000110000001000101000000001100101000100011001010000100001001001101111001111111111111000000000000000000000000000 +53.0387 0.250218 +65.0386 0.619155 +67.0542 1.055143 +73.0284 0.253305 +77.0385 5.436279 +78.0464 0.550618 +79.0542 7.378403 +81.0335 0.357719 +83.0491 1.719896 +91.0542 26.630939 +95.0491 15.796672 +97.0283 0.208033 +98.0964 0.103388 +103.0542 1.827334 +104.0621 0.353805 +105.0335 3.268572 +105.0447 6.249998 +105.0698 0.5134 +107.0491 0.873159 +111.0803 0.110509 +115.0542 8.924034 +116.0619 0.126657 +117.0698 1.437073 +119.0855 3.442477 +123.0438 0.207989 +127.054 0.39103 +128.062 7.306867 +129.0698 17.880641 +131.0492 0.114073 +131.0855 0.226251 +135.0441 0.138731 +141.0698 2.608116 +142.0778 0.966385 +143.0856 0.351734 +145.0649 1.676019 +145.1012 0.260701 +152.0619 1.12169 +153.0699 28.494324 +154.0777 13.628213 +155.0855 100 +156.0933 1.948895 +165.0699 1.808535 +168.0569 0.102816 +173.096 0.103309 +181.076 0.107451 +183.0805 0.333692 + +# SampleName = Cathine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 +# InChIKey = DLNKOYKMWOXYQA-IONNQARKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0495 0.183412 +91.054 0.617904 +93.0699 0.215687 +106.0652 0.107197 +115.0541 1.512912 +117.0698 17.026297 +119.0729 0.384307 +134.0964 100 +152.1069 0.355056 + +# SampleName = Venlafaxine N-Oxide +# InChI = InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = LASJEFFANGIOGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001001000010010000000000110001101100100101010000000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +51.0229 0.109518 +53.0386 0.580642 +55.0178 0.135129 +55.0542 0.295465 +57.0334 0.110838 +58.0651 0.498642 +62.06 0.700224 +65.0385 0.289861 +67.0542 0.134112 +77.0385 1.281694 +78.0463 1.544524 +79.0542 1.322202 +81.0698 4.322177 +91.0542 5.36785 +93.0699 0.571212 +95.0491 2.000497 +99.0804 1.47961 +103.0541 0.41749 +105.0447 1.174684 +105.0698 1.229613 +106.0412 0.762322 +107.0492 0.180603 +109.0647 0.231861 +115.054 0.107402 +120.0571 0.217908 +120.0806 0.133003 +121.0647 100 +132.0567 0.138491 +133.0648 0.197306 +135.0803 1.359769 +144.0567 0.156524 +146.0965 0.302759 +147.0804 0.738625 +147.1041 0.26208 +148.0756 0.910627 +158.0726 0.257747 +159.0804 0.257898 +162.0914 0.129008 +163.099 0.64082 +173.096 0.268284 +178.1223 0.14476 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02542800001492651 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 110 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +50.0151 0.91782 +51.0228 0.709643 +52.0181 0.262145 +53.0022 0.379305 +53.0386 0.389471 +60.984 0.559285 +61.0073 0.330958 +62.0149 0.610131 +63.0229 3.850189 +65.0386 2.073107 +72.9839 0.349261 +74.015 0.351527 +75.0228 0.91755 +76.0181 0.379606 +76.0307 0.122815 +77.0258 0.125324 +77.0385 0.666742 +78.0338 0.649091 +78.0463 0.107706 +79.0542 0.120887 +84.9839 1.648167 +86.0148 0.109975 +86.9996 0.443386 +87.0228 1.113826 +88.0182 0.607258 +88.0306 0.502954 +89.0385 11.323248 +90.0339 0.549562 +90.0464 0.706602 +91.0542 1.289516 +95.0491 1.37444 +98.0151 0.107581 +99.0231 0.5583 +101.0387 0.253337 +102.0464 0.844957 +104.0494 0.261613 +105.0445 0.637209 +113.0385 16.707118 +114.0107 0.44791 +114.0339 1.641987 +114.0464 1.483789 +115.0542 20.301164 +116.0494 8.053833 +117.0572 0.907109 +118.0411 0.139585 +120.9603 0.119609 +123.0229 0.165268 +125.0385 0.379852 +126.0464 2.210404 +127.0414 0.389326 +127.0541 0.395613 +128.0494 2.560041 +129.0447 0.922144 +129.0574 0.302044 +132.0444 0.25167 +132.0569 0.57212 +134.0601 0.578252 +137.0387 0.908222 +138.0463 2.02906 +139.0542 100 +140.0494 99.332657 +141.0573 1.069769 +141.0697 0.430723 +142.065 0.51952 +145.0647 0.304475 +146.0597 0.554178 +148.9554 0.127879 +149.0385 1.104668 +150.0464 2.307751 +151.0417 0.342884 +151.0543 0.150278 +152.0495 0.276362 +152.0619 0.124411 +153.0571 0.261227 +154.0652 1.254155 +155.0605 0.626121 +156.0568 0.259674 +158.0599 0.337845 +164.0494 5.025529 +165.0574 4.350131 +166.0651 95.645979 +167.0729 94.437695 +168.0805 0.420589 +169.0521 0.239985 +169.0647 1.032278 +170.0361 0.291547 +170.0603 0.54502 +175.0414 0.811343 +176.0497 0.688882 +177.0572 5.318372 +178.0652 0.889991 +179.0604 0.326247 +179.0726 0.119463 +180.0442 0.137601 +181.0519 0.153826 +182.0596 0.332826 +183.0682 0.490572 +184.0755 0.806013 +185.0598 0.271731 +193.052 0.369828 +194.0601 2.881477 +195.0678 10.273735 +196.0755 0.139661 +198.0916 0.103833 +200.0262 0.151342 +201.0339 1.046533 +202.0414 0.407931 +204.0557 0.427928 +212.0257 0.476449 +230.0365 1.383659 + +# SampleName = Cathine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 +# InChIKey = DLNKOYKMWOXYQA-IONNQARKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0495 1.662243 +65.0386 0.23682 +79.0542 0.39041 +91.0542 12.905468 +93.0572 0.202585 +93.0698 1.257184 +95.049 0.228385 +104.0494 0.239637 +105.0699 0.180366 +106.0651 0.949031 +115.0542 42.523019 +116.0619 1.100712 +117.0698 100 +118.0649 0.655263 +119.0729 5.464067 +134.0964 55.946767 + +# SampleName = Clarithromycin N-Oxide +# InChI = InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = KDRPFIWYMNONLJ-KCBOHYOISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01811199990697787 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.4791 +# NumPeaks = 121 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000001001000001001000011010000000000110011101110110011000001001101110011011101100011100110111010110111010111111110111000000000000000000000000000 +53.9974 2.297178 +54.0339 0.281339 +55.0179 8.215622 +55.0543 100 +56.0495 8.013665 +57.0335 9.573348 +57.0573 2.134888 +57.0699 2.772706 +58.0288 0.655903 +58.0651 12.598968 +59.0491 4.229502 +60.0444 1.35998 +61.0284 0.159347 +62.0601 0.791248 +63.0229 0.326234 +65.0386 36.743254 +66.0464 2.516428 +67.0542 72.813287 +67.9892 0.672589 +68.0495 4.101066 +69.0335 7.29085 +69.0573 0.707265 +69.0699 10.248387 +70.0651 6.642161 +71.0127 0.858652 +71.0492 1.83994 +71.0729 4.179904 +72.0444 3.7512 +72.0808 6.004601 +73.0522 0.351336 +73.0648 1.131776 +74.0363 0.318975 +74.06 0.376474 +75.044 0.234841 +77.0385 7.640794 +78.0087 0.780402 +78.0464 2.561991 +79.0542 65.614379 +80.062 3.453832 +81.0335 1.954327 +81.0699 18.137327 +82.0413 0.314755 +82.0651 1.893998 +83.0128 4.266651 +83.0491 37.956921 +84.0808 11.408343 +85.0284 3.189626 +85.0649 1.239314 +86.06 1.09847 +87.0679 0.690172 +88.0756 0.224528 +89.0386 0.163127 +90.0464 0.213346 +91.0543 70.569412 +92.0621 0.802058 +93.0699 11.052838 +94.0414 1.048581 +94.0651 0.205438 +94.0778 0.72742 +95.0492 36.65165 +95.0855 7.676679 +96.0807 0.182764 +97.0648 1.564861 +98.06 0.399127 +98.0964 2.745332 +100.1122 0.616828 +102.0464 0.355312 +103.0542 17.185292 +104.062 2.838229 +105.0448 18.869409 +105.0699 29.629813 +106.0777 1.406928 +107.0491 9.642969 +107.0856 2.547657 +108.0569 5.346043 +109.0648 7.967721 +109.1012 1.102337 +111.0806 0.26348 +115.0543 10.370353 +116.062 1.805599 +117.0699 7.886502 +118.0778 0.223752 +119.0604 0.783554 +119.0855 8.415948 +121.0648 3.773436 +121.101 0.863353 +122.0726 2.941365 +123.0804 16.69176 +125.0597 0.199913 +128.0621 7.442372 +129.0699 7.052044 +130.0776 1.404536 +131.0493 0.383083 +131.0856 1.398821 +133.0648 0.587427 +133.1011 0.385777 +135.0806 1.551835 +136.0884 0.280836 +137.0965 0.203648 +141.0698 5.071005 +142.0777 3.115998 +143.0856 2.225082 +145.0646 1.800726 +145.1012 0.371255 +147.0805 0.629022 +149.0959 0.258243 +151.0758 0.21341 +152.062 0.873144 +153.0699 0.944893 +154.0775 0.289915 +155.0604 0.992532 +155.0856 1.411781 +156.0934 0.265046 +157.0651 0.194511 +157.1012 0.990896 +159.0804 1.069392 +163.1115 0.570269 +165.0694 1.307908 +166.0776 0.300221 +167.0855 0.339266 +179.1069 0.167632 + +# SampleName = N-ethyl-4-methoxybenzamide +# InChI = InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12) +# InChIKey = KIOWCVBPJXEJLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000011000000100000000010111001000010001100000000001000011000111111111111111111000000000000000000000000000 +72.0443 3.306152 +77.0383 0.239478 +92.0254 0.259316 +94.0412 0.730393 +95.0492 0.206682 +109.0647 12.700538 +135.0439 77.422141 +180.1018 100 + +# SampleName = N-Nitrosodimethylamine (NDMA) +# InChI = InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3 +# InChIKey = UMFJAHHVKNCGLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000001993714 +# MSLevel = MS2 +# IonizedPrecursorMass = 75.0553 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110010000000000010000001100000001000000000100001010010100000100000000000100000110000001010110010000000000000000000000000000 +57.0447 0.151951 +58.0525 1.192059 +75.0552 100 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025427999958083092 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 93 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +62.015 0.101825 +63.0227 0.54609 +65.0385 0.410557 +72.9839 1.152899 +75.0229 0.210699 +79.0542 0.109951 +81.0335 0.110352 +82.945 0.510157 +87.0228 0.103504 +89.0386 0.583859 +90.0339 0.480432 +91.0542 0.349722 +95.0491 0.397564 +96.984 0.199346 +98.9995 0.401111 +105.0448 0.235653 +106.9451 0.283864 +107.0491 0.241202 +108.984 0.191231 +113.0386 1.101963 +114.0463 0.326881 +115.0542 5.339559 +116.0495 0.882256 +116.062 0.107722 +120.0443 0.527243 +123.9951 0.185891 +125.0028 0.856518 +126.0464 0.212336 +127.0416 0.202026 +127.0541 0.203557 +128.0495 0.856176 +128.0621 0.196063 +129.0574 0.103081 +132.0571 0.104567 +132.9607 1.387013 +138.0464 0.477647 +139.0543 41.992738 +140.0495 32.823508 +141.0574 0.862976 +141.0697 0.330702 +142.0652 0.213274 +143.0493 0.185003 +144.0444 0.282864 +146.06 0.243508 +149.0151 0.217745 +149.0386 0.703078 +150.0467 0.513612 +151.0542 0.375567 +152.0621 0.216217 +154.0652 1.844515 +155.0602 0.11133 +155.073 0.201984 +162.0105 0.40933 +162.0549 0.197745 +164.0495 3.824197 +165.0574 3.965352 +166.0652 48.680259 +167.073 100 +168.0444 1.516898 +168.0565 0.800162 +168.0808 2.09504 +169.0523 0.193068 +169.0648 1.421444 +170.0597 0.475462 +171.0551 0.117243 +175.0415 0.538321 +176.0494 1.066702 +177.0573 5.730365 +178.0651 1.762058 +179.0608 0.621394 +179.0729 1.976565 +180.0213 0.102966 +180.0444 0.472456 +182.0601 0.446978 +183.0681 0.816695 +184.0758 0.712852 +185.0597 1.01687 +186.055 0.250193 +193.0524 14.106311 +194.0602 27.378564 +195.0679 68.012701 +196.0757 2.285224 +200.0265 0.384113 +201.034 10.269899 +202.0418 15.028247 +204.0557 2.913192 +212.0263 2.221797 +212.07 0.369019 +213.0337 0.337171 +214.0418 1.595892 +226.0863 0.31788 +229.0291 1.249519 +230.0369 40.154886 + +# SampleName = Clarithromycin N-Oxide +# InChI = InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = KDRPFIWYMNONLJ-KCBOHYOISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01811199990697787 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.4791 +# NumPeaks = 118 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000001001000001001000011010000000000110011101110110011000001001101110011011101100011100110111010110111010111111110111000000000000000000000000000 +53.9975 2.809695 +54.0339 0.696009 +55.0179 7.868675 +55.0542 100 +56.0495 8.85935 +57.0335 9.409206 +57.0573 2.563911 +57.0699 2.619289 +58.0287 0.692295 +58.0651 10.817397 +59.0491 4.465025 +60.0444 1.211142 +61.0284 0.181963 +62.06 1.137797 +63.0228 0.317175 +65.0386 39.187681 +66.0464 2.747896 +67.0542 75.112973 +67.9892 0.429839 +68.0495 4.114791 +69.0335 7.998855 +69.0573 0.787635 +69.0699 11.228907 +70.0651 7.867147 +71.0127 0.704209 +71.0491 2.084766 +71.0729 3.417603 +72.0443 3.592421 +72.0807 6.061815 +73.0522 0.731095 +73.0648 1.619118 +74.06 0.687833 +75.044 0.227094 +77.0385 6.895739 +78.0087 0.397729 +78.0464 2.599784 +79.0542 67.644222 +80.062 2.953584 +81.0334 1.947209 +81.0699 19.777454 +82.0413 0.195753 +82.0651 2.411323 +83.0127 4.544711 +83.0491 36.165296 +84.0808 12.751619 +85.0284 3.06779 +85.0648 0.836597 +86.0601 1.258645 +87.0678 0.3044 +88.0757 0.269506 +89.0384 0.375109 +90.0463 0.676842 +91.0542 69.524098 +92.062 1.018155 +93.0699 12.067985 +94.0413 1.314517 +94.0651 0.176838 +94.0777 0.77201 +95.0492 41.563065 +95.0855 7.092125 +97.0649 1.653357 +98.06 0.968471 +98.0964 2.809621 +100.112 0.645347 +102.0463 0.351664 +103.0542 16.535935 +104.0621 3.407145 +105.0448 19.555129 +105.0699 28.022025 +106.0775 1.256494 +107.0491 9.316718 +107.0855 2.534058 +108.057 6.231325 +109.0648 9.20506 +109.1012 1.309275 +111.0442 0.192522 +111.0805 0.277087 +115.0543 9.873547 +116.062 2.161733 +117.0698 7.345374 +119.0604 0.41087 +119.0856 6.511337 +121.0648 2.988342 +121.1011 0.750147 +122.0726 2.283867 +123.0804 15.547135 +128.062 9.062658 +129.0698 7.085344 +130.0777 1.195172 +131.0493 0.423042 +131.0855 1.507216 +133.0649 0.333972 +133.076 0.276647 +133.1012 0.639297 +135.0804 1.70182 +137.0961 0.305651 +138.0676 0.225427 +141.0699 5.618325 +142.0778 3.03697 +143.0857 1.898671 +145.0648 1.548609 +145.101 0.235871 +146.0722 0.196423 +147.0804 0.902308 +148.0883 0.292444 +149.0962 0.251816 +152.0621 0.67612 +153.0696 1.103704 +154.0773 0.208938 +155.0605 1.577624 +155.0855 1.417709 +156.0936 0.303221 +157.0646 0.197725 +157.1012 0.702007 +159.0803 1.121425 +163.1117 0.351617 +165.0698 1.173598 +167.0857 0.379567 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01636800004689576 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.2748 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +51.0228 0.296481 +53.0023 0.740929 +53.0386 0.338953 +55.0542 2.900808 +56.0496 0.135241 +57.0699 1.512316 +65.0385 1.244873 +67.0542 2.195792 +67.9893 0.181713 +68.0496 0.119195 +69.0699 5.666102 +71.0856 0.142526 +77.0384 0.663301 +79.0543 1.722376 +80.0495 0.122583 +81.0698 0.299406 +82.0651 0.519253 +84.0808 0.390101 +86.0964 27.895208 +89.0384 0.185934 +90.0464 0.111044 +91.0542 16.708236 +92.0621 0.114321 +93.0573 0.745325 +93.0699 0.460257 +94.0652 1.982922 +95.0491 0.668898 +95.0856 0.625167 +103.0543 0.619572 +104.0494 1.033953 +104.0621 0.168695 +105.0335 4.95719 +105.07 3.198529 +106.0652 31.601097 +107.0491 1.041576 +107.0729 0.389576 +108.0807 0.62926 +109.065 0.869976 +115.0544 0.821196 +117.0573 14.783444 +117.0698 1.173543 +118.0651 67.746874 +119.0605 0.665235 +119.0729 1.130629 +119.0855 0.316666 +120.0808 13.45507 +123.044 1.049388 +128.0622 0.362602 +129.0699 1.806222 +130.0652 32.636703 +131.073 30.181269 +132.0808 31.856813 +133.0649 0.523925 +133.0886 1.973105 +134.0965 0.834646 +135.0441 0.316217 +142.0777 0.518955 +143.0729 1.061375 +144.0809 34.039756 +145.0887 11.869807 +146.0965 89.295362 +151.039 1.244606 +156.0809 0.19045 +157.0885 1.098291 +158.0965 26.761992 +159.1043 14.679911 +160.1121 8.899796 +161.0234 1.423646 +161.0598 0.760841 +161.1201 0.687017 +162.1277 17.21357 +170.0963 0.673182 +171.1042 0.507829 +172.1121 74.83292 +173.12 5.944597 +174.1278 100 +179.0704 1.460312 +184.112 1.440598 +186.1278 13.27281 +187.1357 1.015472 +188.1434 2.529646 +189.0552 0.308425 +200.1434 0.754104 +202.159 2.890083 +214.1588 0.609028 +215.1677 0.100403 +228.1748 1.137478 +230.1904 44.912737 + +# SampleName = N-Nitrosomethylethylamine (NMEA) +# InChI = InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3 +# InChIKey = RTDCJKARQCRONF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 89.0709 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000001100000101000000001101101010010100000100000001000100000110001011010110010000000000000000000000000000 +61.0396 100 +72.0444 9.577969 +89.0709 59.155145 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02542800001492651 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +166.065 0.421496 +167.0729 0.439399 +175.9664 0.122765 +195.0678 0.893245 +196.0757 2.008279 +201.0341 0.233659 +202.0419 0.165127 +214.042 0.447262 +224.071 0.370793 +229.0285 0.153339 +230.0367 100 +231.0445 10.238116 + +# SampleName = N-Bisdesmethyl Tramadol +# InChI = InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3 +# InChIKey = QNPPIKMBCJUUTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1645 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0542 0.585615 +78.0462 0.134928 +79.0541 0.671593 +81.0699 12.845784 +91.0542 0.540936 +93.0698 0.610241 +109.0647 0.436418 +121.0648 99.563196 +135.0803 0.186785 +147.0804 1.965112 +157.1014 0.18291 +159.0803 1.303686 +160.0889 0.109963 +173.096 0.506174 +187.1116 0.219668 +189.1274 100 +201.1274 1.380538 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02542800001492651 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +230.0363 4.368649 +231.0445 14.076629 +266.0133 100 +294.0082 76.18111 +312.0188 80.055475 + +# SampleName = N-Nitrosopyrrolidine (NPYR) +# InChI = InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 +# InChIKey = WNYADZVDBIBLJJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 101.0709 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000010010000000101000101000000001100001110110100011100100011000100001101001011010010011000000000000000000000000000 +53.0386 0.361382 +55.0542 19.289639 +56.062 0.269773 +59.024 1.181334 +70.0651 0.11924 +101.0709 100 + +# SampleName = N-Nitrosomethylethylamine (NMEA) +# InChI = InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3 +# InChIKey = RTDCJKARQCRONF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 89.0709 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000001100000101000000001101101010010100000100000001000100000110001011010110010000000000000000000000000000 +56.0131 0.272466 +61.0397 100 +72.0444 13.536568 +89.0709 10.421199 + +# SampleName = N-Nitrosomethylethylamine (NMEA) +# InChI = InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3 +# InChIKey = RTDCJKARQCRONF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 89.0709 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000001100000101000000001101101010010100000100000001000100000110001011010110010000000000000000000000000000 +61.0396 100 +72.0444 12.142629 +89.0709 20.429908 + +# SampleName = N-Nitrosodipropylamine (NDPA) +# InChI = InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3 +# InChIKey = YLKFDHTUAUWZPQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.1179 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000001001101101110010100011100000001000100001110001011010110010000000000000000000000000000 +53.0022 100 +53.9975 13.407734 +54.01 4.373918 +58.0652 1.978525 +59.0491 2.263578 +67.9893 12.219036 +89.071 64.118429 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008960000059232698 +# MSLevel = MS2 +# IonizedPrecursorMass = 403.143 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +55.0189 0.633389 +57.0346 0.273424 +58.006 3.149906 +59.0139 2.051809 +59.9853 2.664624 +67.0301 0.221511 +70.0299 0.308134 +72.9933 100 +75.0088 45.008287 +101.0245 1.815122 +103.0402 0.870764 +192.0822 0.161132 + +# SampleName = Norlidocaine +# InChI = InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) +# InChIKey = WRMRXPASUROZGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100010000110010000100010000011101011010010001000011101001101101000111101011110111111000000000000000000000000000 +58.0651 100 +79.0542 0.625016 +103.0543 0.348526 +105.0699 2.273994 +106.0652 0.43808 +107.073 3.422087 +117.0573 0.570095 +122.0965 1.481013 +123.0804 0.415182 +132.081 0.25174 + +# SampleName = N-Nitrosodiethylamine (NDEA) +# InChI = InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 +# InChIKey = WBNQDOYYEUMPFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0866 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101011010010100000100000001000100000110001011010110010000000000000000000000000000 +57.0448 1.163187 +75.0553 100 +103.0866 91.916658 + +# SampleName = N-Nitrosofenfluramine +# InChI = InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3 +# InChIKey = JVGWNJLSTCQSCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023759999976391555 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1209 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000001000000110000000000000000000000100000101000111001101111010010100001100010001000101000111001011010111111000000000000000000000000000 +75.0552 5.614634 +109.0447 0.396196 +146.0964 0.120496 +147.0602 0.28918 +159.0415 100 +161.1198 0.384209 +167.0666 0.376207 +187.0728 1.741715 +196.0933 0.147583 +210.1088 1.932017 +211.1166 0.218644 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +50.0151 0.338275 +51.023 0.287652 +53.0022 0.482587 +53.0386 0.356741 +62.0151 0.683183 +63.0229 3.821962 +65.0386 6.076926 +74.0149 0.533242 +75.0228 0.584688 +76.0307 1.368833 +77.0385 0.675163 +78.0464 3.824866 +81.0335 0.147794 +86.0151 0.282893 +87.0229 0.974287 +89.0386 5.567125 +91.0543 3.074757 +95.0491 1.273555 +98.015 0.109892 +99.0229 0.398424 +100.0308 0.12396 +101.0386 0.27099 +102.0464 9.248738 +103.0542 0.109761 +105.0448 0.883418 +113.0385 0.679905 +115.0543 40.011339 +125.0386 0.855703 +126.0465 9.440087 +127.0542 1.833029 +128.0621 19.459532 +129.0445 0.247352 +138.0464 0.321049 +139.0543 13.422321 +140.062 0.342858 +141.0699 3.826224 +145.065 0.773989 +149.0389 0.13006 +150.0465 6.722243 +151.0543 5.09997 +152.0621 56.452885 +155.0604 1.522168 +163.0543 10.604012 +164.0621 17.051728 +165.0699 100 +166.0777 0.917287 +168.057 5.167258 +169.0648 16.332605 +179.0604 5.379794 +196.0519 2.180243 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013252000030661293 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0458 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +54.0339 0.290003 +81.0447 0.74322 +94.0399 3.027572 +109.0396 1.163754 +110.0349 4.638904 +119.0351 0.200863 +120.0192 1.143787 +137.0459 100 + +# SampleName = N-Nitrosofenfluramine +# InChI = InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3 +# InChIKey = JVGWNJLSTCQSCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023759999976391555 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1209 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000001000000110000000000000000000000100000101000111001101111010010100001100010001000101000111001011010111111000000000000000000000000000 +75.0552 1.425713 +83.029 0.126983 +89.0384 0.159052 +90.0462 0.143587 +109.0448 20.820013 +116.0619 0.107399 +119.0292 0.269978 +127.0353 0.211715 +137.0399 0.143223 +139.0354 2.581044 +146.0526 0.231213 +146.0963 0.326808 +147.0353 1.443703 +147.0601 0.323736 +155.0604 0.17118 +159.0415 100 +195.0853 0.232103 +210.1088 0.900035 + +# SampleName = N-Nitrosofenfluramine +# InChI = InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3 +# InChIKey = JVGWNJLSTCQSCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023759999976391555 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1209 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000001000000110000000000000000000000100000101000111001101111010010100001100010001000101000111001011010111111000000000000000000000000000 +51.0228 0.123903 +53.0022 0.232811 +57.0134 0.679177 +59.0291 0.725348 +62.015 0.117737 +63.0229 1.296506 +64.0307 0.139468 +65.0385 0.213954 +66.0464 0.303016 +75.004 0.174453 +75.0229 1.639997 +77.0021 2.023204 +77.0385 0.149947 +83.0291 14.098697 +89.0386 7.194594 +90.0464 3.709622 +91.0542 0.126829 +93.0135 0.619916 +95.0292 0.498195 +98.0151 0.739143 +99.0229 7.823005 +107.0293 0.227579 +108.0368 0.209544 +109.0448 100 +113.0195 0.289207 +113.0397 0.21738 +115.0543 0.382536 +117.0573 0.126584 +119.0292 4.813912 +123.0352 0.478408 +127.0354 0.399571 +130.065 0.143835 +131.0303 0.191349 +132.0182 0.125587 +133.0259 1.110968 +133.0447 0.117866 +137.0397 0.839744 +138.0275 0.444794 +139.0354 3.738193 +141.0258 1.347837 +146.0525 0.702972 +147.0353 9.735394 +151.0353 0.183094 +155.0603 0.14251 +158.0338 0.485141 +159.0416 12.231567 +166.0464 0.242746 +180.0619 0.116615 +194.0777 0.266014 + +# SampleName = N-Nitrosopiperidine (NPIP) +# InChI = InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 +# InChIKey = UWSDONTXWQOZFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000000010000000100010101000000001100001110110100011100100011000100001101001011010010111000000000000000000000000000 +52.0182 0.14813 +53.0022 5.037836 +53.9974 0.944395 +54.01 0.236925 +55.0542 1.471618 +59.024 1.109052 +67.0542 3.161729 +67.9893 0.926535 +69.0699 100 +70.0651 2.805868 +70.0777 0.276668 +78.0087 0.133435 +84.0808 0.472983 +115.0866 65.243679 + +# SampleName = 2-Aminobenzothiazole +# InChI = InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) +# InChIKey = UHGULLIUJBCTEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000000100010000000000010000000000000001011001010000100000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0385 0.358478 +80.0494 0.366093 +92.0495 4.910123 +93.0574 0.240802 +109.0107 8.838317 +118.0526 0.603329 +124.0217 12.611155 +151.0325 100 + +# SampleName = Chlorcyclizine +# InChI = InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 +# InChIKey = WFNAKBGANONZEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002352000024075096 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1466 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000001000010100100010001100110101110010011000010011000101101101001011010111101000000000000000000000000000 +70.0651 0.215714 +99.0917 0.285636 +141.07 0.171355 +163.0537 0.106551 +165.0699 35.847189 +166.0777 100 +183.0804 3.077971 +193.076 4.919841 +199.0309 1.126042 +201.0465 37.192165 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003140000046641944 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0422 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +55.0178 0.299109 +72.0444 1.878994 +86.9995 0.121842 +110.9994 0.436558 +129.01 0.374416 +138.9945 100 +156.021 0.785196 +168.0211 2.93069 +182.0366 0.199883 +210.0317 1.242373 + +# SampleName = 2-Aminobenzothiazole +# InChI = InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) +# InChIKey = UHGULLIUJBCTEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000100010000000000010000000000000001011001010000100000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0495 0.742972 +109.0107 1.025664 +124.0217 2.189755 +151.0325 100 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +50.0036 8.257681 +56.9805 100 +80.9804 18.638887 +81.9758 5.072703 +90.035 19.76389 +104.9804 1.392352 +106.9961 2.848721 +120.9993 6.289414 + +# SampleName = Chlorcyclizine +# InChI = InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 +# InChIKey = WFNAKBGANONZEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002352000024075096 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1466 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000001000010100100010001100110101110010011000010011000101101101001011010111101000000000000000000000000000 +70.0651 0.126419 +98.9996 0.278093 +115.0542 0.556705 +139.0543 0.425513 +149.0156 0.128421 +152.0618 0.124602 +163.0535 0.230987 +164.0621 1.296708 +165.0699 100 +166.0777 43.472445 +168.0567 0.410006 +183.0807 0.154574 +193.0759 0.247821 +199.0309 1.950887 +201.0465 0.432053 + +# SampleName = N-Nitrosodibutylamine (NDBA) +# InChI = InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3 +# InChIKey = YGJHZCLPZAZIHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.1492 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101111110010100011100000001000100001110001011010110010000000000000000000000000000 +53.0022 1.709406 +53.9974 0.265891 +55.0542 0.291129 +57.0699 100 +67.9893 0.333038 +73.0648 0.240623 +103.0866 75.532995 +121.0972 0.152539 +159.1492 79.669472 + +# SampleName = 4-chloro-N,N-dimethylaniline +# InChI = InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 +# InChIKey = IONGEXNDPXANJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047000000023444954 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0575 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000111000001000000000100010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +120.0807 0.150431 +121.0885 3.926493 +140.026 1.453692 +141.0338 100 +156.0573 70.355973 + +# SampleName = N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS) +# InChI = InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3 +# InChIKey = FFKZOUIEAHOBHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010819999999966967 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0485 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000010001100100111101100100110100000001000000110001110000001000100000100001010010100000100000100000101010111000001011111111000000000000000000000000000 +57.0334 2.200629 +57.0699 15.344596 +67.0542 9.226093 +69.0699 34.34571 +71.0491 2.309596 +71.0855 6.70348 +81.0699 13.620797 +83.0854 7.304024 +85.0647 9.766009 +87.0439 1.637773 +88.0756 1.906502 +91.0542 2.906043 +93.0698 1.914695 +95.0491 8.497739 +95.0855 48.340925 +97.0648 6.710854 +99.0439 5.943993 +99.0804 11.352986 +101.0598 21.444255 +103.0753 3.592613 +105.0699 2.278462 +107.0854 3.638494 +109.0648 3.616373 +111.044 17.118372 +111.0804 1.818837 +113.0595 2.656158 +116.0528 4.042407 +121.0284 25.048338 +123.0803 2.343187 +125.0594 2.887199 +127.0753 8.534607 +129.0546 55.820279 +141.0005 53.681097 +142.0039 74.016845 +145.0511 2.221112 +147.0653 44.091237 +155.0702 8.410074 +158.0271 76.383791 +159.0305 100 +169.0273 1.904044 +183.0223 3.68929 +189.017 3.844956 + +# SampleName = 4-chloro-N,N-dimethylaniline +# InChI = InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 +# InChIKey = IONGEXNDPXANJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047000000023444954 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0575 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000111000001000000000100010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +75.0226 0.14183 +77.0383 0.25312 +79.0541 0.155544 +95.049 0.189969 +98.9994 0.117198 +104.0493 0.5855 +105.0447 0.1233 +105.0572 0.905532 +106.065 2.396506 +110.9994 0.160465 +112.0073 0.719106 +113.015 0.292743 +120.0806 0.915903 +121.0884 0.803054 +126.0104 0.577958 +139.0057 0.139223 +140.026 100 +141.0338 84.992468 +156.0573 0.769432 + +# SampleName = 4-chloro-N,N-dimethylaniline +# InChI = InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 +# InChIKey = IONGEXNDPXANJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047000000023444954 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0575 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000111000001000000000100010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +50.0151 4.653059 +51.0229 3.58595 +53.0022 4.189023 +53.0386 6.853533 +55.0178 0.685896 +61.9792 0.27873 +63.0228 3.129079 +65.0385 2.656659 +72.9839 13.511709 +74.015 16.58488 +75.0228 100 +76.0306 2.01045 +77.0384 15.632539 +78.0337 0.67373 +78.0463 2.69002 +79.0178 0.560275 +79.0541 0.722464 +80.0256 0.511229 +81.0335 1.061737 +84.9839 8.375048 +86.9995 5.611376 +90.0338 0.471957 +91.0416 2.501407 +91.0541 0.701872 +93.0334 1.938548 +94.0413 1.03966 +95.0491 27.065417 +96.0443 1.370889 +98.9995 23.702734 +104.0494 40.024602 +105.0447 15.077732 +105.0572 26.180954 +106.065 0.482297 +110.9995 13.725272 +112.0073 34.301067 +113.0151 3.473863 +114.9945 0.397758 +120.0809 0.170282 +121.0396 0.325292 +125.0027 0.334656 +126.0104 1.23721 +129.01 20.650609 +138.0105 0.905195 +139.0057 44.588173 +140.026 41.90656 +141.0339 0.166216 + +# SampleName = R-Deprenyl N-Oxide +# InChI = InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 +# InChIKey = IVFPCTFUZXEDKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000001100110010010100001001000001000001000111001011010111111000000000000000000000000000 +50.0151 0.936122 +51.023 0.842985 +53.0022 1.667176 +53.0386 0.318196 +53.9975 0.345289 +56.0495 0.451641 +62.0151 0.609697 +63.023 5.089887 +65.0386 84.331264 +67.9893 0.376926 +68.0495 2.858844 +74.06 0.17174 +77.0386 0.717906 +78.0464 0.665801 +79.0542 0.248955 +89.0385 0.480276 +90.0463 0.145662 +91.0543 100 +95.0492 0.963038 +103.0542 0.55879 +105.0448 0.508499 +115.0542 0.336736 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03903999999010921 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.1576 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +50.0151 0.825415 +51.0229 0.62459 +53.0022 0.457581 +53.0386 0.543475 +54.0338 0.253114 +55.0417 0.101202 +56.0495 2.155448 +58.0651 0.590829 +62.0151 2.419314 +63.0229 10.947113 +64.0307 0.242183 +65.0386 5.992311 +66.0464 0.206063 +68.0495 0.426897 +70.0287 0.962496 +70.0651 0.34159 +72.9839 4.540942 +74.015 1.55018 +75.0229 3.084919 +76.0307 0.766912 +77.0385 0.839311 +78.0464 0.519712 +83.0604 0.794381 +84.0444 0.235396 +86.0151 1.428799 +87.0229 3.103596 +88.0307 1.008584 +89.0386 14.785524 +90.0464 1.144147 +91.0542 2.935894 +95.0491 2.045509 +98.0151 0.468659 +98.9996 2.385882 +100.0308 0.250901 +101.0386 0.231842 +102.0464 1.310546 +103.0543 0.558145 +105.0448 0.918297 +113.0386 4.574226 +114.0464 1.289048 +115.0542 43.098109 +116.0495 0.345409 +117.0573 0.180614 +118.0412 0.277559 +122.9995 0.497227 +125.0152 0.320434 +126.0465 2.400766 +127.0543 0.198082 +128.062 0.274312 +129.0448 0.441063 +132.057 0.68226 +136.0076 0.380792 +137.0386 1.143686 +138.0464 1.363359 +139.0542 37.990208 +140.0621 0.988332 +149.0153 0.861541 +150.0464 1.437071 +151.0543 0.193176 +152.0619 1.232764 +155.0604 0.23661 +162.0464 1.582569 +163.0543 49.220393 +164.0621 31.132329 +165.0699 100 +167.0489 0.180466 +168.057 16.125438 +169.0649 0.893127 +176.0622 0.718259 +177.07 0.110015 +178.0777 0.312067 +179.0607 0.231153 +196.0519 7.14034 +199.0313 0.17585 + +# SampleName = R-Deprenyl N-Oxide +# InChI = InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 +# InChIKey = IVFPCTFUZXEDKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000001100110010010100001001000001000001000111001011010111111000000000000000000000000000 +50.0151 0.102473 +51.0228 0.150015 +53.0022 0.268046 +56.0495 0.121201 +63.023 0.853941 +65.0386 23.573798 +68.0495 2.423594 +74.06 0.161276 +77.0386 0.129268 +78.0465 0.177354 +79.0543 0.122204 +91.0542 100 +95.0492 0.241595 +103.0543 0.160499 +115.0542 0.106703 + +# SampleName = R-Deprenyl N-Oxide +# InChI = InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 +# InChIKey = IVFPCTFUZXEDKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000001100110010010100001001000001000001000111001011010111111000000000000000000000000000 +65.0385 0.331203 +68.0495 1.503857 +69.0573 0.37577 +86.0601 3.771841 +91.0542 100 +119.0856 2.449821 + +# SampleName = 4-Chlorobenzophenone +# InChI = InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H +# InChIKey = UGVRJVHOJNYEHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03141200002687583 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0415 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000000010000000010000000001100001010100000001111000000000000000000000000000 +50.0151 1.600836 +51.0229 1.170081 +53.0022 0.575636 +53.0386 5.339349 +55.0179 0.752608 +55.0542 0.811337 +60.9839 0.20609 +65.0385 0.336901 +74.015 0.194638 +75.0229 3.837783 +77.0385 10.633973 +79.0178 1.306448 +80.0257 0.630721 +81.0335 0.608725 +83.0491 0.666302 +84.9838 0.139029 +86.9996 7.563409 +93.0335 3.145475 +94.0413 1.26713 +95.0491 22.961243 +101.0597 0.176011 +105.0335 40.480725 +105.0447 11.883053 +110.9995 4.921481 +111.044 1.729779 +114.9945 0.727566 +121.0396 0.324714 +128.0022 0.452564 +129.0102 31.699661 +138.9946 100 +139.0056 82.518796 +140.0027 0.59876 + +# SampleName = 4-chloro-N-methylaniline +# InChI = InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 +# InChIKey = XCEYKKJMLOFDSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0029359999871303444 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0418 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +106.0651 0.136464 +107.0729 2.398251 +126.0105 0.177971 +127.0182 100 +142.0417 12.996533 + +# SampleName = 4-chloro-N-methylaniline +# InChI = InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 +# InChIKey = XCEYKKJMLOFDSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0029359999871303444 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0418 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +63.0228 0.365928 +64.0307 0.558371 +65.0385 17.365127 +66.0339 0.146919 +67.0416 0.35896 +75.0228 0.237165 +87.9948 0.128406 +90.0338 0.113706 +91.0416 2.909332 +92.0494 21.524321 +98.9996 0.871495 +100.0074 20.415907 +101.0026 0.149209 +106.0651 1.457274 +107.0728 0.249018 +110.06 1.425973 +126.0105 0.92874 +127.0183 100 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.123 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +53.0386 0.279027 +55.0178 0.283488 +59.0492 0.337694 +63.0228 0.130452 +65.0386 2.836245 +69.0334 0.112604 +77.0385 0.603575 +79.0542 1.54088 +89.0386 16.750712 +90.0338 0.306833 +90.0464 0.374904 +91.0542 20.934038 +93.0699 0.593836 +95.0491 1.25411 +103.0544 0.148426 +104.0495 1.534463 +105.0336 0.276487 +105.0447 0.747141 +106.0412 0.261544 +107.0491 1.961465 +109.0649 0.45477 +115.0542 0.279511 +116.0495 100 +117.0572 6.31884 +118.0413 0.252955 +118.0651 1.324615 +119.0491 1.009674 +119.0604 0.337617 +121.0648 6.204591 +128.0494 0.530388 +130.0652 0.342134 +132.0444 4.15405 +133.0522 0.291643 +134.06 6.201154 +135.044 2.716991 +135.0554 0.394186 +140.0494 0.337162 +141.0699 0.825214 +146.06 3.426461 +147.0679 0.141415 +148.0757 0.565776 +152.062 2.797717 +153.0699 1.804134 +154.065 0.664264 +154.0778 0.277301 +155.0729 0.266233 +156.0807 0.259159 +157.0284 0.147013 +161.0472 0.766007 +163.0538 0.117568 +164.0618 0.121759 +165.0699 5.409044 +166.0653 1.933254 +166.0777 3.502614 +167.0732 2.39005 +167.0855 4.9344 +168.0808 1.155185 +169.0648 0.379185 +176.0621 1.413921 +177.0699 4.73215 +178.0777 10.122131 +179.0734 2.535298 +179.0855 9.264977 +180.0807 12.788794 +181.0647 0.786303 +181.0886 4.015017 +181.1008 1.455776 +182.0725 0.767721 +182.0965 0.285753 +183.0805 0.383515 +189.0574 0.318662 +189.0697 0.909383 +190.0652 0.924932 +190.0776 1.080007 +191.0729 0.797987 +191.0855 2.318617 +192.0571 0.127266 +192.0806 1.241364 +192.0935 0.107382 +193.0886 7.154073 +194.0727 10.682818 +194.0964 16.933199 +195.0805 3.835853 +195.1043 0.438153 +196.0756 0.403037 +196.1121 0.576557 +197.0961 0.106956 +203.0729 4.613193 +204.0809 7.224594 +205.0762 0.815857 +205.0886 0.930769 +206.0601 5.238743 +206.0964 1.790939 +207.068 16.4984 +207.0804 12.217395 +207.104 1.654761 +208.0759 1.463821 +208.0883 3.536808 +209.0836 15.706409 +210.0677 0.454852 +210.0915 0.11916 +211.0752 0.85567 +220.0756 1.951667 +221.0835 1.056953 +222.0914 19.2334 +223.0992 6.064012 +224.107 4.397306 +225.0909 0.119019 +232.0758 0.116361 +232.0864 0.148808 +234.0913 0.132189 +235.063 0.687545 +235.0752 4.692426 +236.0705 0.373258 +236.0831 0.289725 +250.0862 0.124152 + +# SampleName = Norfenfluramine +# InChI = InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3 +# InChIKey = MLBHFBKZUPLWBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039956000023266824 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.0995 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000010110001100100000010000000000010000000001000101100011010111101000000000000000000000000000 +109.0443 0.157948 +147.0602 0.156005 +159.0415 100 +187.0728 5.653768 +204.0994 0.374903 + +# SampleName = 4-chloro-N-methylaniline +# InChI = InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 +# InChIKey = XCEYKKJMLOFDSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0029359999871303444 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0418 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +50.0151 0.43619 +51.0229 0.422491 +52.0182 1.086563 +53.0022 2.228183 +53.9974 0.400188 +54.0338 0.217975 +54.0464 0.21119 +56.0494 0.404779 +62.0151 0.300111 +63.0229 4.458773 +64.0307 2.503549 +65.0385 100 +66.0338 1.668581 +67.0417 0.614796 +72.9839 1.994793 +74.015 2.026444 +75.0229 3.074018 +76.0181 0.546849 +77.0385 0.349434 +79.0542 0.201665 +84.9839 0.488671 +87.9948 0.636448 +89.0385 0.105893 +90.0338 0.462356 +91.0416 2.794239 +92.0494 20.037522 +95.0491 0.30944 +98.9996 5.381548 +100.0074 15.160496 +101.0026 0.276654 +105.0448 0.245618 +106.0651 0.612814 +110.06 1.329428 +111.995 0.189285 +126.0104 0.83804 +127.0183 15.51101 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.1085 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +107.0502 100 + +# SampleName = Norlidocaine +# InChI = InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) +# InChIKey = WRMRXPASUROZGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100010000110010000100010000011101011010010001000011101001101101000111101011110111111000000000000000000000000000 +58.0651 100 +122.0964 2.934808 +150.0915 0.141635 +207.1493 12.236604 + +# SampleName = ortho-Chlorophenylpiperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 +# InChIKey = PWZDJIUQHUGFRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +50.0151 1.216042 +51.0229 1.367312 +53.0022 0.189045 +53.0386 1.69724 +56.0495 1.188361 +58.0651 0.534668 +63.0228 0.511916 +65.0386 7.524364 +66.0464 0.256291 +68.0494 0.194348 +70.0651 0.774109 +72.9839 0.399632 +74.015 0.147049 +75.0229 1.703538 +77.0385 5.990661 +78.0464 0.383919 +81.0335 0.323441 +85.076 0.175156 +86.9996 0.225115 +89.0386 1.146242 +90.0338 0.623202 +90.0464 1.760809 +91.0542 34.490167 +92.0494 1.018414 +92.062 5.210667 +93.0573 1.612546 +95.0491 7.353487 +98.9996 3.884235 +100.0074 0.239227 +102.0464 0.376821 +104.0494 4.11242 +105.0447 3.795718 +105.0572 0.719087 +106.0654 0.125459 +110.9997 0.393373 +112.0074 1.305602 +113.0153 0.169165 +116.0493 0.267456 +117.0573 9.758815 +118.065 100 +119.0729 9.7821 +120.0807 1.471348 +125.0154 0.212132 +126.0105 0.79688 +127.0183 5.140755 +128.026 0.296451 +129.0102 0.708925 +130.065 0.329372 +132.0684 0.136736 +138.0104 1.326065 +139.0057 2.161635 +140.0261 3.000502 +152.0262 0.251307 +154.0417 1.803398 + +# SampleName = 1-[(4-Chlorophenyl)phenylmethyl]piperazine +# InChI = InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 +# InChIKey = UZKBSZSTDQSMDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04771200002551268 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.131 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100111000100000010100110010001100000101110010011000010011000101101101101011010011101000000000000000000000000000 +85.076 0.210651 +165.07 9.782442 +166.0778 31.027943 +183.0805 1.951146 +193.0762 2.930125 +199.0308 0.251689 +201.0466 100 + +# SampleName = ortho-Chlorophenylpiperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 +# InChIKey = PWZDJIUQHUGFRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +70.0651 0.566555 +118.0648 0.236527 +119.073 0.545719 +140.0257 0.138769 +154.0418 10.961312 +162.1153 0.225548 +195.0685 0.789151 +197.0839 100 + +# SampleName = ortho-Chlorophenylpiperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 +# InChIKey = PWZDJIUQHUGFRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +50.0151 6.796812 +51.0229 9.39959 +52.0182 0.107615 +53.0022 1.084633 +53.0386 4.275883 +55.0178 0.329262 +55.0416 0.297404 +56.0495 1.623674 +58.0651 0.491364 +62.0151 0.149458 +63.0229 3.197605 +64.0182 0.542256 +64.0307 1.145163 +65.0386 31.142928 +66.0464 1.557361 +68.0494 0.167508 +70.0651 0.473767 +72.9839 3.712473 +74.0151 2.116441 +75.0229 11.149102 +76.0306 0.100917 +77.0385 13.960623 +78.0337 0.499528 +78.0464 1.283377 +79.0542 0.306605 +80.0494 0.374173 +81.0334 0.637807 +84.9839 0.792402 +85.076 0.162535 +86.9996 0.360348 +89.0386 7.885238 +90.0339 0.962067 +90.0464 8.001397 +91.0542 100 +92.0494 2.308408 +92.062 2.746357 +93.0573 3.654496 +94.0413 0.157198 +95.0491 15.178196 +96.0443 0.469216 +98.9996 8.190913 +100.0074 1.043355 +102.0462 0.625067 +103.0541 0.297275 +104.0494 5.842501 +105.0447 8.586872 +105.0573 0.883547 +106.0418 0.112159 +106.0652 0.103004 +109.0649 0.150839 +110.9996 1.056886 +112.0074 1.529982 +116.0494 0.711464 +117.0573 18.659846 +118.0651 96.585331 +119.073 1.826103 +120.0809 0.616439 +125.0149 0.145486 +126.0107 0.35012 +127.0183 4.796778 +129.0102 1.149962 +130.065 0.312491 +131.0605 0.105469 +138.0105 0.532342 +139.0057 3.076587 +140.0262 0.839211 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02816799991478547 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.9782 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +50.0151 6.808294 +51.023 1.033631 +52.0182 0.351466 +52.0308 0.810948 +53.0022 1.54724 +53.0386 0.872354 +54.0464 0.184064 +55.0291 0.828509 +56.0131 3.378338 +56.0495 33.073804 +57.0447 6.029571 +58.0288 43.02561 +61.0072 1.265822 +62.0151 12.103827 +63.023 17.06995 +64.0308 1.258642 +65.0022 0.485465 +65.026 0.385385 +66.0101 1.013927 +66.0464 0.457177 +67.0291 2.457299 +68.0243 2.608399 +69.0083 100 +69.9923 0.164925 +74.0151 0.891192 +75.0103 2.278365 +75.0229 0.470969 +76.0307 22.384328 +77.0385 1.516662 +78.0464 5.14812 +78.9848 0.129845 +79.0178 0.758654 +79.0417 0.581248 +81.0335 1.80278 +83.024 16.445851 +85.0397 0.461625 +88.0182 2.160507 +89.026 6.28644 +90.0339 0.12503 +91.0179 4.390543 +91.0417 1.986233 +92.0256 0.183358 +94.0036 0.647322 +94.0414 0.711219 +95.0493 1.265692 +100.018 0.107029 +100.0506 0.166194 +101.026 3.640161 +104.0256 0.557675 +105.0335 2.057117 +105.0448 0.85524 +107.0366 0.145256 +117.021 2.176639 +119.0128 1.072356 +119.024 0.639052 +119.0365 0.718487 +126.9038 0.111653 +134.0363 1.125707 +136.0153 0.137967 +140.9196 0.493108 +145.016 0.179003 +151.0266 0.293391 +152.0106 0.100994 +154.8989 0.169033 +164.9197 0.987384 +166.0262 1.277959 +177.0059 0.274777 +188.9193 0.182672 +215.9307 2.002702 +217.9225 2.050132 +220.946 0.11191 +230.941 0.30657 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008960000059232698 +# MSLevel = MS2 +# IonizedPrecursorMass = 403.143 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +55.0189 0.918877 +57.0346 0.799201 +58.006 1.367275 +59.0139 4.928627 +59.9853 0.671392 +60.9932 0.344447 +71.0139 0.889598 +72.9932 100 +75.0088 45.908112 +89.0244 3.758714 +98.0247 0.776991 +98.0611 0.187623 +101.0244 58.96537 +103.0401 36.005193 +111.0007 0.105595 +117.0194 14.48011 +118.051 0.332352 +118.0663 0.359904 +119.035 3.928086 +184.0853 1.850837 +192.0818 0.112663 +199.0323 0.635819 +201.0477 3.845256 +206.0976 0.189698 +208.1134 0.201858 +228.0587 1.946131 +242.0744 1.213581 +285.1166 1.358099 +327.1269 0.603786 +373.1325 1.405229 +385.1321 0.895919 +403.1432 25.771607 + +# SampleName = Norlidocaine +# InChI = InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) +# InChIKey = WRMRXPASUROZGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100010000110010000100010000011101011010010001000011101001101101000111101011110111111000000000000000000000000000 +58.0651 100 +79.0543 0.148332 +105.0699 1.34291 +107.073 1.374849 +117.0573 0.253258 +122.0964 2.103703 +123.0805 0.450173 +132.0807 0.307581 +133.0762 0.131757 +150.0914 0.23059 + +# SampleName = Norlidocaine +# InChI = InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) +# InChIKey = WRMRXPASUROZGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100010000110010000100010000011101011010010001000011101001101101000111101011110111111000000000000000000000000000 +51.0229 3.669946 +53.0386 4.021639 +58.0652 100 +65.0387 1.679578 +67.0544 0.55461 +77.0385 5.646098 +79.0542 10.707674 +80.0495 0.571736 +89.0385 2.301748 +90.0465 1.879246 +91.0542 3.472904 +95.0492 9.875568 +103.0544 3.360966 +105.0448 4.540854 +105.07 2.710866 +106.0652 35.108353 +107.0494 0.600403 +107.073 6.98661 +108.057 0.326087 +117.0575 1.738572 +118.0652 0.750112 + +# SampleName = Norlidocaine +# InChI = InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) +# InChIKey = WRMRXPASUROZGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100010000110010000100010000011101011010010001000011101001101101000111101011110111111000000000000000000000000000 +51.0229 0.216794 +53.0386 0.758038 +58.0652 100 +65.0385 0.117793 +67.0542 0.265663 +77.0385 0.670098 +79.0542 3.711748 +89.0386 0.104238 +91.0542 0.430493 +95.0493 1.36684 +103.0542 1.974938 +105.0448 1.126144 +105.07 2.814974 +106.0652 6.495688 +107.073 6.363207 +108.0569 0.223678 +117.0574 1.148224 +118.0651 0.165302 +120.081 0.145427 +122.0965 0.262645 + +# SampleName = N-Nitrosofenfluramine +# InChI = InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3 +# InChIKey = JVGWNJLSTCQSCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023759999976391555 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1209 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000001000000110000000000000000000000100000101000111001101111010010100001100010001000101000111001011010111111000000000000000000000000000 +75.0552 2.979495 +109.0448 3.333572 +127.0352 0.102952 +139.0354 0.593108 +146.0964 0.317522 +147.0354 0.186861 +147.0604 0.332531 +159.0415 100 +167.0666 0.19684 +187.0727 0.119349 +210.1088 1.42562 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02816799991478547 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.9782 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +50.0152 10.935411 +51.023 1.221274 +52.0182 0.497684 +52.0308 0.684646 +53.0022 2.835937 +53.0386 0.615058 +53.9974 0.287246 +54.0464 0.121367 +55.0291 0.620434 +56.0131 2.293449 +56.0495 17.484937 +57.0448 3.365324 +58.0288 19.272465 +61.0073 4.215042 +62.0151 23.884796 +63.023 25.634015 +64.0182 0.122116 +64.0308 1.025769 +65.0022 1.608241 +65.0261 0.23844 +65.0386 0.331548 +66.0087 0.432621 +66.0102 0.515161 +66.0465 0.165909 +67.0291 1.271526 +68.0244 2.138758 +69.0083 100 +69.9923 0.37209 +74.0151 1.628947 +75.0104 4.260718 +75.0229 1.363791 +76.0307 14.266635 +77.0135 0.103137 +77.0385 0.948654 +78.01 0.317908 +78.0465 1.808692 +79.0178 1.098895 +79.0417 0.102576 +81.0336 0.695813 +83.024 5.302822 +87.0104 0.287203 +88.0182 3.507085 +89.026 3.178136 +89.0385 0.376295 +91.0179 2.77459 +91.0416 0.458445 +94.0036 0.71758 +95.0492 1.045461 +100.0182 0.135641 +101.0261 1.415807 +105.0334 0.406494 +105.045 0.777126 +107.0128 0.112525 +117.0208 0.437247 +119.0128 0.152264 +119.024 0.278421 +126.9037 0.174084 +140.9196 0.551438 +164.9196 0.646877 +215.9302 0.336406 +217.922 0.121426 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02383200006761399 +# MSLevel = MS2 +# IonizedPrecursorMass = 505.9637 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +126.9051 0.184114 +139.0627 100 +307.8889 19.970284 +339.915 14.102543 +365.8941 3.132081 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02383200006761399 +# MSLevel = MS2 +# IonizedPrecursorMass = 505.9637 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +55.0302 1.299664 +61.9707 0.99749 +64.0068 4.132946 +65.0146 31.396185 +66.0099 100 +107.0365 1.121594 +126.9052 7.120756 + +# SampleName = Chlorcyclizine +# InChI = InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 +# InChIKey = WFNAKBGANONZEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002352000024075096 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1466 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000001000010100100010001100110101110010011000010011000101101101001011010111101000000000000000000000000000 +70.0651 0.212348 +99.0916 0.128586 +115.054 0.131474 +139.0541 0.133221 +163.0539 0.131867 +164.0618 0.302123 +165.0699 74.237002 +166.0777 100 +183.0804 1.095014 +193.0761 1.894522 +199.0309 2.012863 +201.0465 5.851791 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.1085 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +91.0554 4.003886 +102.0349 100 +107.0501 1.27963 +116.0506 38.855728 +119.0503 1.915529 +131.0376 0.998506 +146.0248 11.105835 +222.0923 2.577449 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02383200006761399 +# MSLevel = MS2 +# IonizedPrecursorMass = 505.9637 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +55.0302 1.484916 +65.0146 0.570878 +66.0099 1.05102 +81.0333 0.143473 +82.0412 3.178519 +98.0361 0.233815 +105.9603 0.136061 +107.0364 4.244068 +109.0521 1.264892 +124.0392 0.889486 +125.047 0.145807 +126.9052 0.468716 +139.0627 100 +180.9841 0.696703 +307.8888 9.244262 + +# SampleName = R-Deprenyl N-Oxide +# InChI = InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 +# InChIKey = IVFPCTFUZXEDKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000001100110010010100001001000001000001000111001011010111111000000000000000000000000000 +51.0228 0.120492 +65.0385 0.132861 +68.0495 0.477096 +69.0572 0.101052 +77.0383 0.107265 +86.06 20.355555 +91.0542 89.653893 +119.0856 100 +204.1385 9.315381 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008960000059232698 +# MSLevel = MS2 +# IonizedPrecursorMass = 403.143 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +58.006 4.295003 +59.0138 1.470362 +59.9853 6.663721 +67.0302 0.943175 +72.9932 100 +75.0088 50.312271 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02383200006761399 +# MSLevel = MS2 +# IonizedPrecursorMass = 505.9637 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +55.0302 15.985369 +61.9707 1.05041 +64.0067 0.1587 +65.0146 22.098686 +66.0099 34.751716 +81.0333 3.028423 +82.0412 22.216877 +96.0569 0.986479 +97.0408 0.5627 +98.036 1.581208 +105.9607 0.142933 +106.0062 0.123803 +107.0365 74.569696 +109.0521 6.852379 +120.0094 0.643174 +124.0392 9.146721 +125.047 5.878504 +126.9052 2.88983 +139.0627 100 +156.029 0.395193 +180.9842 6.328869 +196.9787 0.124361 +307.8888 1.581998 + +# SampleName = R-Deprenyl N-Oxide +# InChI = InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 +# InChIKey = IVFPCTFUZXEDKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000001100110010010100001001000001000001000111001011010111111000000000000000000000000000 +65.0384 0.157771 +68.0495 0.752645 +69.0572 0.226564 +86.0601 8.326489 +91.0542 100 +119.0856 17.379017 +204.1388 0.13685 + +# SampleName = Memantine +# InChI = InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 +# InChIKey = BUGYDGFZZOZRHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011001001100100000010000010000100000000000100111100011010110101000000000000000000000000000 +50.0151 0.225394 +51.0229 0.371013 +53.0022 0.607427 +53.0386 1.998127 +53.9975 0.109748 +55.0543 6.750053 +57.0699 0.103369 +63.0229 0.325029 +65.0386 17.138034 +66.0464 0.116268 +67.0542 6.608208 +69.0699 4.053378 +77.0386 3.784625 +79.0542 22.371886 +81.0699 7.128727 +83.0855 0.649065 +89.0384 0.200535 +91.0543 100 +92.0621 2.853389 +93.07 14.108965 +95.0492 6.345296 +95.0856 6.012578 +103.0543 1.469056 +105.0448 3.445398 +105.07 28.221107 +106.0414 0.530201 +106.0777 0.27733 +107.0856 59.074507 +108.0932 0.124375 +109.0649 11.35257 +117.07 0.11643 +119.0605 9.601513 +119.0856 1.406013 +121.1012 2.906649 +123.0804 0.315688 +133.0762 0.119382 +135.1168 0.665357 +163.1482 0.733727 + +# SampleName = N-Nitrosopiperazine (NPAZ) +# InChI = InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2 +# InChIKey = CVTIZMOISGMZRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0818 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000110100010000100100010101010000001100001111110100011100100011000100001101101011010010111000000000000000000000000000 +56.0495 100 +57.0448 1.712727 +57.0573 7.043261 +58.0652 12.986812 +60.0444 0.360728 +70.0652 4.034127 +72.0444 0.344017 +85.076 67.23465 +86.0839 2.784866 + +# SampleName = Norfenfluramine +# InChI = InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3 +# InChIKey = MLBHFBKZUPLWBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039956000023266824 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.0995 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000010110001100100000010000000000010000000001000101100011010111101000000000000000000000000000 +109.0447 1.433286 +139.0356 0.238694 +147.0601 0.149138 +159.0415 100 +187.0727 0.344052 + +# SampleName = Norfenfluramine +# InChI = InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3 +# InChIKey = MLBHFBKZUPLWBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039956000023266824 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.0995 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000010110001100100000010000000000010000000001000101100011010111101000000000000000000000000000 +50.0151 1.322533 +51.0229 0.893777 +53.0022 1.33101 +53.9975 0.155535 +57.0135 34.132271 +59.0291 10.212832 +61.0072 1.263759 +62.0151 5.826796 +63.0229 37.360951 +64.0307 3.244633 +65.0197 0.12975 +65.0385 1.274735 +66.0463 0.27274 +68.9946 1.905011 +69.0135 0.826866 +71.0292 0.114441 +74.015 6.123739 +75.004 2.304154 +75.0229 8.244721 +76.0306 0.335721 +77.0021 2.723761 +81.0135 2.893899 +83.0291 100 +87.0229 0.871284 +89.0385 50.464518 +90.0464 4.499674 +91.0542 0.654014 +93.0135 8.864343 +95.0102 0.11026 +95.0291 0.165484 +95.0491 0.777015 +96.037 0.140673 +98.0151 30.827414 +99.0229 33.149708 +101.0197 0.395808 +102.0464 0.331323 +105.0447 0.290557 +107.0291 3.694322 +108.0369 1.049722 +109.0448 47.483889 +113.0196 1.238903 +114.0276 0.476954 +115.0542 1.388906 +119.0291 1.796368 +120.037 0.544487 +123.0353 0.315372 +125.0197 0.276996 +125.0387 0.113868 +126.0464 0.286981 +127.0355 0.15189 +131.03 0.468645 +132.018 1.240185 +133.0259 0.129199 +138.0274 1.36025 +141.0258 2.123799 +146.0524 0.478904 +147.0352 1.59079 +151.0351 0.128948 +157.0257 0.111437 +158.0338 0.38413 +164.0433 0.107824 + +# SampleName = 4-chloro-N-methylaniline +# InChI = InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 +# InChIKey = XCEYKKJMLOFDSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0029359999871303444 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0418 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +50.0151 0.24868 +51.0229 0.108948 +52.0181 0.564237 +53.0022 0.688788 +53.9974 0.133492 +54.0464 0.281226 +56.0494 0.251253 +63.0229 2.683364 +64.0307 2.473046 +65.0385 100 +66.0338 1.07034 +67.0416 0.920714 +72.9839 0.701241 +74.0151 0.425928 +75.0229 1.437773 +76.0181 0.411281 +77.0385 0.113505 +79.0542 0.494254 +84.9839 0.115662 +87.9948 0.682363 +90.0338 0.598157 +91.0416 6.008973 +92.0494 46.362743 +95.049 0.13442 +98.9996 4.810615 +100.0074 36.601965 +101.0026 0.37133 +105.0447 0.224883 +106.0651 2.128687 +110.06 3.128412 +111.9948 0.394393 +126.0105 1.827536 +127.0183 73.586192 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008960000059232698 +# MSLevel = MS2 +# IonizedPrecursorMass = 403.143 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +72.9931 100 +75.0089 22.981281 + +# SampleName = N-Nitrosodiethylamine (NDEA) +# InChI = InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 +# InChIKey = WBNQDOYYEUMPFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0866 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101011010010100000100000001000100000110001011010110010000000000000000000000000000 +57.0447 0.330102 +75.0553 60.199018 +103.0866 100 + +# SampleName = N-Nitrosodiethylamine (NDEA) +# InChI = InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 +# InChIKey = WBNQDOYYEUMPFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0866 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101011010010100000100000001000100000110001011010110010000000000000000000000000000 +57.0448 4.436319 +75.0553 100 +103.0866 24.564677 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010475999999925989 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0512 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +69.0335 0.377433 +172.0124 0.265695 +250.9984 100 +283.0247 0.722782 +360.0513 15.084918 + +# SampleName = 4-chloro-N-methylaniline +# InChI = InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 +# InChIKey = XCEYKKJMLOFDSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0029359999871303444 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0418 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0385 1.014927 +91.0416 0.389625 +92.0494 3.125778 +98.9995 0.104374 +100.0074 3.484744 +106.0651 0.775897 +107.0729 0.869491 +110.06 0.187523 +126.0108 0.184819 +127.0182 100 +142.0417 0.552804 + +# SampleName = Clarithromycin N-Oxide +# InChI = InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = KDRPFIWYMNONLJ-KCBOHYOISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01811199990697787 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.4791 +# NumPeaks = 199 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000001001000001001000011010000000000110011101110110011000001001101110011011101100011100110111010110111010111111110111000000000000000000000000000 +55.0178 0.215445 +55.0542 2.704414 +56.0495 0.283757 +57.0335 3.611171 +57.0699 1.848653 +58.0651 1.407608 +59.0491 0.574892 +60.0444 0.54305 +62.06 1.661283 +65.0385 0.635786 +67.0542 7.605393 +69.0334 2.589629 +69.0698 10.70138 +70.0651 5.520086 +71.0491 0.873684 +71.0729 0.53418 +71.0855 0.280339 +72.0443 0.737355 +72.0807 1.577373 +73.0647 0.671694 +74.06 0.243323 +75.044 0.150942 +79.0541 0.819868 +81.0699 2.310898 +82.065 0.214327 +83.0491 24.637146 +84.0807 4.460998 +85.0284 2.968799 +85.0647 3.898149 +86.06 2.823789 +87.0441 0.359974 +87.0678 0.175723 +87.0805 0.269029 +88.0756 0.890724 +91.0542 0.570733 +93.0699 1.613546 +95.0491 6.791039 +95.0855 3.490953 +97.0648 16.199377 +98.06 0.2257 +98.0964 1.88761 +99.044 0.174971 +99.0804 1.236358 +99.1042 0.435969 +100.0757 0.155919 +100.112 3.002081 +101.0234 0.347621 +101.0597 0.195942 +102.0913 0.919487 +103.0389 0.279229 +105.0699 1.243401 +107.0855 3.656019 +109.0648 11.136103 +109.1012 10.847686 +110.0964 0.256417 +111.044 1.783122 +111.0804 1.90021 +111.1167 0.731911 +113.0596 24.612008 +113.096 1.444329 +114.0913 5.934874 +115.0753 1.788168 +116.0706 0.943508 +116.107 1.561281 +117.0545 0.135563 +117.0697 0.140716 +119.0855 3.437412 +121.1012 23.701895 +123.0803 100 +125.0597 2.147571 +125.0961 9.294073 +126.0911 0.265818 +127.0753 3.126153 +127.1117 1.500018 +128.1069 6.48343 +129.0546 0.792106 +129.091 0.346732 +129.1147 0.4003 +131.0855 0.244701 +132.0655 2.289349 +133.1011 1.481652 +135.0804 1.383021 +135.1167 2.218057 +137.0961 18.300695 +139.0753 1.038662 +139.1117 2.338791 +140.1069 0.508598 +141.0546 0.456819 +141.0909 0.54964 +143.0703 1.379531 +145.1012 0.840894 +146.1174 0.377508 +147.0804 0.798066 +147.1168 3.767621 +149.0961 1.283487 +149.1325 6.594192 +151.0753 4.173188 +151.1117 2.503523 +151.148 0.212486 +153.0909 4.869138 +153.1271 0.36686 +155.0703 0.176484 +155.1065 1.513047 +156.1019 1.54413 +157.0858 0.552894 +157.1011 0.601152 +158.1175 1.240433 +159.1168 3.983626 +161.0959 0.695965 +161.1324 0.467074 +163.0751 0.397508 +163.1117 3.768431 +163.1481 0.229319 +164.1193 0.17222 +165.091 7.451416 +165.1274 3.660666 +167.1066 0.448818 +167.143 2.042865 +169.0859 1.068697 +169.1222 0.192055 +171.1016 1.127569 +171.1166 0.539562 +172.1247 0.266566 +173.096 0.209416 +173.1325 0.914577 +174.1125 4.526537 +175.1117 3.941419 +175.1481 0.327923 +177.1273 6.57581 +179.1065 0.956131 +179.1431 0.465843 +181.0859 1.150419 +181.1222 1.138004 +183.1016 3.820082 +183.1376 0.303195 +185.1323 0.616789 +187.1113 0.390202 +187.1481 3.259288 +189.1272 0.705187 +189.1637 0.440937 +191.1065 0.43308 +191.1428 0.657702 +192.1229 1.267695 +193.1223 8.714783 +195.1379 3.849571 +197.1174 0.831612 +197.132 0.396844 +199.0964 0.22868 +199.148 0.350408 +201.1271 0.241069 +201.1638 0.432314 +203.1065 0.991 +203.1429 1.008014 +205.1224 0.375496 +205.1587 2.623749 +207.1379 0.373727 +209.1534 0.145439 +211.1328 1.023749 +211.1481 0.194376 +213.127 0.19248 +215.143 1.198275 +217.1592 0.244765 +217.1949 0.204227 +219.1742 0.207077 +221.1172 2.015507 +221.1535 1.071936 +223.1328 0.190581 +223.1692 0.253398 +225.1638 0.488407 +227.1793 0.269771 +229.1586 0.798667 +231.1379 0.883807 +233.1535 3.465164 +235.1325 0.143847 +235.1692 0.162869 +239.1278 0.604392 +243.1742 0.583319 +245.1899 1.335952 +247.1688 0.367417 +249.1483 0.642959 +251.1642 1.608091 +253.1586 0.333774 +259.1324 0.242006 +261.1486 0.1346 +261.1842 0.270792 +263.2004 0.457615 +265.1795 0.151666 +267.1584 0.164728 +271.169 0.89133 +277.1433 0.179519 +279.159 0.498832 +289.1797 1.441726 +291.1951 0.19761 +303.2319 0.165369 +307.1902 0.460042 +329.2112 0.406866 +347.2221 0.424061 +365.2311 0.156445 +393.2258 0.175532 + +# SampleName = N-Nitrosopiperazine (NPAZ) +# InChI = InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2 +# InChIKey = CVTIZMOISGMZRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0818 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000110100010000100100010101010000001100001111110100011100100011000100001101101011010010111000000000000000000000000000 +56.0495 84.151782 +57.0447 2.804015 +57.0573 8.879131 +58.0652 13.694734 +68.0495 0.605155 +70.0651 4.982164 +72.0444 0.430176 +85.0761 100 +86.0839 9.12132 +88.0758 1.395669 +116.0819 0.370872 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02383200006761399 +# MSLevel = MS2 +# IonizedPrecursorMass = 505.9637 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +55.0302 2.129235 +61.9707 1.103656 +64.0068 3.803375 +65.0146 61.658858 +66.0099 100 +82.0412 2.076046 +92.0126 0.24998 +107.0364 5.981912 +126.9043 6.850472 + +# SampleName = Norfenfluramine +# InChI = InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3 +# InChIKey = MLBHFBKZUPLWBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039956000023266824 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.0995 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000010110001100100000010000000000010000000001000101100011010111101000000000000000000000000000 +109.0445 0.146877 +159.0415 100 +167.0667 0.181109 +187.0728 62.62196 +204.0995 16.713905 + +# SampleName = N-Nitrosopiperazine (NPAZ) +# InChI = InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2 +# InChIKey = CVTIZMOISGMZRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0818 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000110100010000100100010101010000001100001111110100011100100011000100001101101011010010111000000000000000000000000000 +56.0495 16.504256 +57.0447 2.081529 +57.0573 3.386454 +58.0651 4.617666 +60.0444 0.192342 +68.0494 0.16539 +70.0651 1.976664 +84.0444 0.228693 +85.076 100 +86.0838 32.699678 +88.0757 1.727868 +116.0819 6.305547 + +# SampleName = Chlorcyclizine +# InChI = InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 +# InChIKey = WFNAKBGANONZEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002352000024075096 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1466 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000001000010100100010001100110101110010011000010011000101101101001011010111101000000000000000000000000000 +99.0916 0.90508 +165.0696 0.411579 +201.0464 100 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02383200006761399 +# MSLevel = MS2 +# IonizedPrecursorMass = 505.9637 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +55.0302 0.175405 +66.0097 0.167378 +82.0411 0.457181 +107.0364 0.580855 +109.0521 0.20206 +124.0392 0.108766 +126.9052 0.171842 +139.0627 100 +307.8889 14.328607 +339.9148 0.120244 +365.8943 0.994592 + +# SampleName = N-Nitrosopiperidine (NPIP) +# InChI = InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 +# InChIKey = UWSDONTXWQOZFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000000010000000100010101000000001100001110110100011100100011000100001101001011010010111000000000000000000000000000 +53.0022 1.852759 +53.9974 0.288891 +54.01 0.106437 +55.0542 0.438825 +59.024 0.397502 +59.0491 0.12516 +67.0542 1.765194 +67.9893 0.338551 +69.0699 78.98603 +70.0651 2.091387 +70.0777 0.164677 +84.0808 0.292054 +115.0866 100 + +# SampleName = N-Nitrosopiperidine (NPIP) +# InChI = InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 +# InChIKey = UWSDONTXWQOZFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000000010000000100010101000000001100001110110100011100100011000100001101001011010010111000000000000000000000000000 +53.0022 0.395858 +55.0542 0.100825 +59.0239 0.175773 +67.0542 0.604212 +69.0699 34.766632 +70.0651 0.876514 +84.0808 0.198277 +115.0865 100 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02816799991478547 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.9782 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +56.0495 1.154515 +57.0447 0.102162 +58.0285 0.412549 +69.008 0.657332 +83.0239 0.62643 +141.0771 8.886153 +167.0564 100 +260.9408 1.435034 +309.9028 0.519021 +324.9028 6.53814 +335.8824 1.170973 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003140000046641944 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0422 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +55.0177 0.218415 +72.0443 5.63679 +75.0228 0.187905 +110.9993 0.473795 +138.0106 0.107353 +138.9945 100 +156.0209 0.602702 +168.021 19.998225 +182.0368 0.270494 +186.0314 0.195872 +210.0316 31.759942 +228.0422 1.885028 + +# SampleName = N-Nitrosomorpholine (NMOR) +# InChI = InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +# InChIKey = ZKXDGKXYMTYWTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046503999996616585 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0659 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000001000000110001000000000010000000110110101000000101100001111110100011101100011000100001101001011111010111000000000000000000000000000 +56.0369 0.210981 +56.0495 1.490202 +57.0573 7.168028 +73.0396 8.778976 +86.06 22.959158 +87.0679 37.833514 +117.0658 100 + +# SampleName = N-Nitrosodipropylamine (NDPA) +# InChI = InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3 +# InChIKey = YLKFDHTUAUWZPQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.1179 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000001001101101110010100011100000001000100001110001011010110010000000000000000000000000000 +52.0181 0.155942 +53.0022 5.660411 +53.9974 0.661472 +59.0491 0.294537 +67.9893 0.620791 +89.0709 100 +131.1179 66.240848 + +# SampleName = 4-chloro-N,N-dimethylaniline +# InChI = InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 +# InChIKey = IONGEXNDPXANJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047000000023444954 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0575 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000111000001000000000100010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +121.0885 1.609412 +140.0258 0.437885 +141.0338 31.278877 +156.0572 100 + +# SampleName = ortho-Chlorophenylpiperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 +# InChIKey = PWZDJIUQHUGFRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +53.0386 0.32047 +56.0495 2.028425 +58.0651 1.145837 +65.0384 0.328948 +68.0495 0.329165 +70.0651 7.046566 +71.0729 0.169367 +77.0384 0.874897 +90.0339 0.160648 +91.0542 8.492295 +92.0495 0.209259 +92.062 2.769118 +93.0573 0.553772 +95.0491 0.978324 +98.9995 0.41587 +104.0494 1.122615 +105.0447 0.661517 +105.0573 0.163026 +106.065 0.225947 +112.0075 0.253724 +117.0573 3.775024 +118.0651 66.616024 +119.0729 81.565316 +120.0807 3.442378 +126.0105 1.58437 +127.0183 2.121628 +128.0262 0.600142 +132.0681 0.229873 +132.081 0.298835 +137.0154 0.296371 +138.0105 1.678271 +139.0056 0.259943 +140.0261 8.920327 +152.0263 0.618561 +154.0417 100 +162.1151 0.30736 +166.0418 1.995932 +167.0369 0.405532 +168.0573 0.295842 +195.0683 1.813396 +197.084 3.464568 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02383200006761399 +# MSLevel = MS2 +# IonizedPrecursorMass = 505.9637 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +55.0302 7.883902 +61.9706 1.211311 +64.0067 2.438782 +65.0146 94.667217 +66.0099 100 +81.0333 0.594255 +82.0411 8.60569 +92.0132 0.236031 +98.0359 0.15714 +107.0364 39.677462 +109.052 0.827121 +124.0392 0.991479 +125.047 2.876183 +126.9051 6.391156 +139.0626 2.290448 +180.9841 0.499129 + +# SampleName = Clarithromycin N-Oxide +# InChI = InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = KDRPFIWYMNONLJ-KCBOHYOISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01811199990697787 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.4791 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000001001000001001000011010000000000110011101110110011000001001101110011011101100011100110111010110111010111111110111000000000000000000000000000 +113.0594 0.14335 +114.0913 0.870223 +116.1069 0.539797 +123.0801 0.102581 +128.1069 0.135599 +156.1019 0.678515 +174.1124 0.720458 +307.1904 0.111334 +365.2322 0.485245 +379.248 0.409723 +383.2436 0.115272 +393.2284 0.121354 +397.2569 0.108422 +556.347 0.38352 +574.3603 0.235064 +588.3746 2.417732 +606.3845 100 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.123 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +59.0492 0.57833 +89.0385 0.236218 +91.0542 2.469903 +104.0495 0.221957 +107.0491 1.782602 +109.0652 0.163059 +116.0495 59.729199 +117.0572 4.856321 +118.0652 0.392868 +119.0494 0.130925 +121.0648 4.469134 +130.0653 0.124546 +132.0444 2.215361 +134.06 3.301704 +135.044 3.682668 +146.06 7.46475 +147.0679 0.230943 +148.0757 0.546388 +165.0693 0.357568 +166.0651 0.118764 +166.0773 0.105126 +167.0733 0.666692 +167.0855 0.715956 +168.0806 0.69529 +178.0777 0.356317 +179.0855 5.03192 +180.0807 1.034961 +181.0887 2.1243 +181.1011 3.08119 +182.0965 0.94154 +191.0722 0.122811 +191.0855 1.025865 +192.0655 5.746495 +193.0888 0.104594 +194.0727 3.543343 +194.0964 6.857968 +195.0805 1.118175 +195.1041 0.318692 +196.1121 5.509732 +197.0961 0.573631 +204.0808 1.714099 +205.0882 0.113048 +206.0601 0.122355 +206.0965 1.621183 +207.0678 1.38862 +207.0804 1.784102 +207.1041 1.190237 +208.0884 1.648898 +209.0836 12.660596 +209.0961 16.303028 +221.083 0.241334 +222.0914 100 +223.0992 4.452358 +224.107 25.888721 +225.0908 1.051973 +232.0759 0.284068 +232.0866 0.192295 +234.0916 0.235848 +235.0754 32.907424 +236.0714 0.159369 +236.083 0.700445 +238.1227 1.012328 +240.1019 0.523724 +250.0864 1.748841 +251.0945 0.418398 +253.086 3.467694 +254.1175 8.144889 +268.0966 0.69689 +282.1125 3.224074 +286.082 0.113309 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02816799991478547 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.9782 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +50.0152 19.107413 +51.023 2.75043 +52.0182 1.152303 +52.0308 0.801355 +53.0022 5.009369 +53.0386 0.359285 +53.9975 0.464997 +55.0291 0.422825 +56.0131 1.069445 +56.0495 9.232482 +57.0448 1.921157 +58.0288 7.556398 +61.0073 11.873123 +62.0151 34.967806 +63.023 29.545843 +64.0183 0.17014 +64.0308 0.581281 +65.0022 2.586404 +65.0261 0.156808 +65.0387 0.679636 +66.0086 0.708404 +66.0101 0.533448 +67.0291 1.058303 +68.0243 2.36263 +69.0083 100 +69.9923 0.429529 +74.0151 5.298317 +75.0103 5.328777 +75.0229 2.891375 +76.0307 6.931528 +77.0022 0.376889 +77.0135 0.200521 +77.0385 0.558839 +78.0101 0.724896 +78.0463 0.536403 +79.0178 1.466854 +81.0334 0.18134 +83.024 1.481676 +87.0103 0.681688 +88.0182 4.661477 +89.026 1.251924 +89.0387 0.122312 +90.034 0.114698 +91.0179 0.928407 +91.0416 0.200688 +94.0036 0.517661 +95.0491 0.554312 +99.0102 0.133766 +101.0262 0.221745 +105.0336 0.118606 +105.0448 0.142066 +126.9039 0.493201 +140.9195 0.359754 +164.9196 0.379825 + +# SampleName = 4-Chlorobenzophenone +# InChI = InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H +# InChIKey = UGVRJVHOJNYEHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03141200002687583 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0415 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000000010000000010000000001100001010100000001111000000000000000000000000000 +50.0151 1.770663 +51.0229 1.510538 +53.0022 1.478361 +53.0386 6.811543 +55.0179 0.883496 +55.0542 0.642368 +60.984 0.166898 +62.9632 0.164745 +65.0385 0.56053 +74.015 0.774936 +75.0229 16.586404 +76.0307 0.163034 +77.0385 14.09943 +79.0178 1.474891 +80.0256 0.820123 +81.0335 0.804547 +83.049 0.370696 +84.9839 0.837576 +86.9996 10.91423 +93.0336 4.255208 +94.0414 1.56311 +95.0492 30.378149 +98.0362 0.233141 +105.0336 19.773342 +105.0448 15.040735 +108.0205 0.164703 +110.9996 10.815596 +111.0441 1.958502 +114.9945 1.128922 +121.0397 0.670267 +128.0023 0.385325 +129.0102 41.436496 +138.9947 42.182158 +139.0057 100 +140.0028 0.685475 + +# SampleName = Repaglinide +# InChI = InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) +# InChIKey = FAEKWTJYAYMJKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01636800004689576 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.2748 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011001010000110010110000010100010000111111101110111011111011101011111111111111011111111111111000000000000000000000000000 +69.0699 0.167016 +86.0964 31.806401 +91.0542 0.147958 +106.0651 0.575594 +117.0573 0.10351 +118.065 0.382646 +120.0808 0.126218 +130.065 0.173674 +131.073 0.115085 +132.0808 0.328404 +144.0806 0.133211 +145.0885 0.104789 +146.0965 1.881372 +158.0962 0.19052 +159.1042 0.164653 +160.1122 0.261904 +162.1277 14.279746 +172.1121 0.64065 +173.12 0.320004 +174.1278 13.680478 +179.0703 1.111031 +186.1277 0.190799 +187.1356 0.103326 +188.1435 0.209471 +189.0546 0.734217 +202.1591 0.663139 +207.0653 0.115275 +228.1754 0.177711 +230.1903 100 +231.1938 0.140085 + +# SampleName = N-Nitrosodibutylamine (NDBA) +# InChI = InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3 +# InChIKey = YGJHZCLPZAZIHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.1492 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101111110010100011100000001000100001110001011010110010000000000000000000000000000 +52.0182 0.183957 +53.0022 9.518852 +53.9974 1.359429 +54.0101 0.569569 +55.0542 1.975798 +57.0699 100 +61.0396 0.11106 +67.9893 1.473788 +70.0651 0.179539 +72.0808 0.126382 +73.0648 0.134337 +78.0087 0.398123 +103.0866 1.879305 + +# SampleName = 1-[(4-Chlorophenyl)phenylmethyl]piperazine +# InChI = InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 +# InChIKey = UZKBSZSTDQSMDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04771200002551268 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.131 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100100111000100000010100110010001100000101110010011000010011000101101101101011010011101000000000000000000000000000 +53.0022 0.125436 +62.0151 0.399457 +63.0229 2.120401 +65.0386 1.643252 +72.984 2.172152 +74.015 0.117135 +75.0229 0.346948 +76.0307 0.103603 +86.0151 0.169974 +87.0229 0.602057 +88.0308 0.259289 +89.0386 2.428069 +90.0465 0.222252 +91.0543 0.997384 +98.9996 1.775814 +102.0464 0.31731 +113.0386 1.09434 +114.0465 0.585311 +115.0543 16.113646 +118.0414 0.109153 +122.9996 0.215321 +125.0154 0.186674 +126.0465 0.98533 +127.0543 0.160124 +128.0621 0.133694 +132.0571 0.330348 +136.0075 0.317611 +137.0386 0.228468 +138.0464 0.353863 +139.0543 14.032408 +140.0621 0.435714 +149.0154 0.993172 +150.0464 0.424311 +152.0618 0.208811 +155.0606 0.128798 +162.0464 0.27547 +163.0544 14.643734 +164.0622 17.910071 +165.07 100 +166.0778 0.157482 +168.057 6.803283 +169.0646 0.32389 +196.052 2.322596 +199.0311 0.326022 + +# SampleName = N-Nitrosodibutylamine (NDBA) +# InChI = InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3 +# InChIKey = YGJHZCLPZAZIHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.1492 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101111110010100011100000001000100001110001011010110010000000000000000000000000000 +53.0022 2.398656 +53.9975 0.409556 +55.0542 0.496415 +57.0699 100 +61.0396 0.109684 +67.9893 0.435637 +103.0866 29.230727 +159.1493 8.186124 + +# SampleName = N-Nitrosodibutylamine (NDBA) +# InChI = InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3 +# InChIKey = YGJHZCLPZAZIHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.1492 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101111110010100011100000001000100001110001011010110010000000000000000000000000000 +53.0022 5.31831 +53.9975 0.614805 +54.01 0.257902 +55.0542 0.885594 +57.0699 100 +67.9893 0.674381 +70.0652 0.105948 +72.0808 0.10531 +73.0648 0.20705 +103.0866 7.819182 +159.1491 0.611 + +# SampleName = Chlorcyclizine +# InChI = InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 +# InChIKey = WFNAKBGANONZEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002352000024075096 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1466 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000001000010100100010001100110101110010011000010011000101101101001011010111101000000000000000000000000000 +99.0916 0.462706 +165.0699 10.292919 +166.0777 33.749847 +183.0804 2.10209 +193.0761 3.02546 +199.0311 0.299347 +201.0465 100 + +# SampleName = 4-chloro-N,N-dimethylaniline +# InChI = InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 +# InChIKey = IONGEXNDPXANJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047000000023444954 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0575 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000111000001000000000100010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +121.0885 1.499632 +140.0258 0.404639 +141.0338 30.642454 +156.0573 100 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.1085 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +91.0555 0.865927 +102.0349 100 +116.0506 21.799729 +119.0502 4.716531 +131.0375 0.956307 +146.0247 8.630526 +222.0924 19.374451 + +# SampleName = N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS) +# InChI = InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3 +# InChIKey = FFKZOUIEAHOBHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010819999999966967 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0485 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000010001100100111101100100110100000001000000110001110000001000100000100001010010100000100000100000101010111000001011111111000000000000000000000000000 +53.0386 21.401351 +55.0178 11.091815 +55.0542 73.686284 +57.0335 3.256954 +57.0699 20.372246 +59.0491 12.065445 +65.0386 6.512301 +67.0542 35.487217 +68.9971 2.186847 +69.0335 3.52629 +69.0699 40.384306 +71.0491 7.064641 +71.0855 2.014793 +72.0445 2.376588 +77.0385 2.579997 +79.0542 16.603956 +81.0335 2.527738 +81.0699 25.815244 +83.0491 38.264994 +83.0855 13.466795 +85.0648 8.83261 +88.0215 2.038913 +88.0756 2.633864 +91.0542 26.583052 +93.0699 11.398939 +95.0492 100 +95.0855 36.468886 +96.0525 88.730503 +101.0597 32.316289 +105.0448 24.007879 +105.07 15.672134 +106.0481 21.313716 +107.0854 6.350699 +109.0648 10.484805 +111.044 16.257437 +121.0284 72.754462 +121.0397 3.9315 +123.0803 2.949027 +125.0598 1.98183 +129.0546 21.208394 +130.9818 2.596881 +141.0006 8.27223 +142.0038 10.835343 +145.0511 2.079112 +155.0116 2.474674 +169.0272 2.259206 +171.0266 1.747065 +173.0221 24.304551 +175.0013 7.291365 +179.0603 13.70156 +189.017 2.614568 +198.0499 48.974112 + +# SampleName = N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS) +# InChI = InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3 +# InChIKey = FFKZOUIEAHOBHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010819999999966967 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0485 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000010001100100111101100100110100000001000000110001110000001000100000100001010010100000100000100000101010111000001011111111000000000000000000000000000 +53.0386 2.092202 +55.0178 2.095574 +55.0542 14.709477 +57.0699 28.377068 +59.0491 4.359737 +67.0542 10.390202 +69.0699 59.947231 +71.0491 8.238993 +71.0855 10.296634 +73.0647 1.874721 +81.0699 22.429213 +83.049 12.273352 +83.0854 8.571115 +85.0648 8.175772 +87.044 3.29762 +91.0542 4.064705 +93.0698 4.128769 +95.0492 27.769301 +95.0855 58.060709 +96.0525 26.183713 +97.0648 6.619686 +99.044 4.480279 +99.0804 7.782957 +101.0597 50.188399 +103.0753 3.163591 +105.0446 4.12624 +105.0698 6.987212 +106.048 3.487284 +107.0855 7.273815 +109.0648 11.081421 +111.0441 39.176101 +111.0804 3.455252 +113.0597 3.340611 +116.0528 2.996687 +121.0284 50.460672 +123.0805 7.588236 +125.0598 3.370957 +127.0752 3.753656 +129.0546 59.81826 +137.0598 2.157109 +141.0005 79.901543 +142.0039 100 +147.0653 39.235107 +155.0702 11.292158 +158.0271 44.076169 +159.0305 70.911482 +169.0272 2.089673 +183.0224 2.417581 +189.0169 8.384824 + +# SampleName = N-Nitrosofenfluramine +# InChI = InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3 +# InChIKey = JVGWNJLSTCQSCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023759999976391555 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1209 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000001000000110000000000000000000000100000101000111001101111010010100001100010001000101000111001011010111111000000000000000000000000000 +53.0022 0.114327 +57.0134 0.145337 +63.0228 0.133019 +75.0228 0.643763 +75.0552 0.923502 +77.0021 0.239056 +83.029 1.230494 +89.0385 0.881075 +90.0464 0.884818 +95.0291 0.267173 +99.0229 0.679063 +108.0369 0.119801 +109.0448 83.363206 +113.0397 0.121318 +115.0543 0.164249 +116.062 0.163631 +118.0651 0.134766 +119.0291 1.732292 +123.0352 0.150463 +127.0353 0.389359 +133.0259 0.503461 +137.0397 0.634 +139.0353 8.76719 +141.0259 0.180708 +145.0646 0.118595 +145.0885 0.120102 +146.0526 0.514855 +146.0963 0.35855 +147.0353 7.554656 +151.0354 0.140137 +155.0605 0.33647 +158.0337 0.193032 +159.0416 100 +180.0618 0.167387 +194.0779 0.264361 +195.0855 0.435486 +210.1087 0.438333 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02383200006761399 +# MSLevel = MS2 +# IonizedPrecursorMass = 505.9637 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +55.0302 18.133501 +61.9707 1.263222 +64.0067 0.59044 +65.0146 58.152657 +66.0099 71.002682 +81.0333 2.600127 +82.0412 20.834123 +92.013 0.103316 +96.0568 0.631163 +97.041 0.208787 +98.0361 1.224727 +106.0063 0.201778 +107.0365 100 +109.0521 4.451679 +120.0093 0.604135 +124.0392 6.995488 +125.047 8.669871 +126.9052 4.717301 +137.0469 0.11292 +139.0627 42.920231 +156.0292 0.471383 +180.9842 3.888977 +183.971 0.140621 +307.8894 0.208933 + +# SampleName = 4-chloro-N,N-dimethylaniline +# InChI = InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 +# InChIKey = IONGEXNDPXANJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047000000023444954 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0575 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000111000001000000000100010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +50.015 0.924929 +51.0228 1.01235 +53.0022 1.251945 +53.0386 3.226089 +55.0178 0.279389 +61.9792 0.265777 +63.0228 0.35824 +65.0385 0.82978 +72.9839 1.737967 +74.015 1.707063 +75.0228 18.792637 +76.0306 0.269261 +77.0384 7.32471 +78.0338 0.225198 +78.0463 0.973085 +79.0177 0.387641 +79.0541 0.922917 +80.0255 0.262605 +81.0334 0.411753 +84.9839 1.050428 +86.9995 3.185747 +90.0339 0.335688 +91.0416 0.560182 +91.0542 0.564221 +93.0334 1.132618 +94.0413 0.549417 +95.0491 14.344683 +96.0443 0.930087 +98.9995 11.236208 +104.0494 25.937069 +105.0447 7.670625 +105.0572 30.872982 +106.0651 1.322995 +110.9995 5.701667 +112.0073 25.209233 +113.0151 5.028501 +114.9945 0.229684 +120.0807 0.393696 +121.0397 0.331139 +125.0026 0.18917 +126.0104 2.131979 +129.0101 12.596515 +138.0105 0.807591 +139.0057 26.333155 +140.026 100 +141.0338 2.572988 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02816799991478547 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.9782 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +50.0152 0.792338 +51.023 0.134802 +52.0307 0.152242 +53.0386 0.181736 +55.0291 0.533612 +56.0495 97.493035 +57.0448 15.583938 +58.0288 100 +62.0151 0.704892 +63.023 2.215764 +64.0308 0.452902 +66.0101 0.259276 +67.0291 5.838273 +68.0243 1.579745 +69.0083 86.659801 +75.0102 0.10403 +76.0307 11.892522 +77.0386 0.448829 +78.0464 10.166943 +78.9848 2.036311 +79.0178 0.227998 +79.0415 0.122477 +80.0254 0.118811 +81.0335 1.307374 +82.04 0.549506 +83.024 75.480372 +84.0557 0.660644 +85.0396 2.812178 +89.026 1.29609 +91.0178 1.343984 +91.0417 3.461481 +92.0257 0.213549 +94.0413 2.997412 +95.0491 0.74882 +100.0506 3.404344 +101.0261 3.00784 +104.0257 0.983935 +105.0336 5.293708 +105.0449 0.579178 +106.0414 0.614724 +107.0125 0.116004 +110.0348 0.841604 +117.0209 5.212745 +119.0128 2.851907 +119.0366 4.64877 +120.0207 0.541161 +125.0346 0.464433 +126.0299 0.136543 +133.0283 0.206813 +134.0363 24.112339 +136.0157 0.433638 +141.0771 10.37226 +145.016 5.524957 +151.0265 2.521654 +152.0104 0.191221 +164.9198 0.152218 +166.0262 17.138701 +167.0565 43.996298 +177.0057 4.794454 +202.9352 0.661578 +215.9307 10.942593 +217.9225 12.084336 +220.9461 1.255028 +230.9302 0.75526 +230.9416 2.884486 +245.9176 0.535608 +245.9412 0.848871 +246.9247 0.461015 +255.9365 0.609948 +260.941 3.63568 +263.9286 0.943526 +271.9203 0.929595 + +# SampleName = 4-chloro-N,N-dimethylaniline +# InChI = InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 +# InChIKey = IONGEXNDPXANJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047000000023444954 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0575 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000111000001000000000100010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +50.0151 0.10242 +51.0229 0.124403 +53.0385 0.654409 +75.0228 0.830059 +77.0384 1.428382 +78.0463 0.130671 +79.0541 0.479343 +86.9995 0.344555 +90.0337 0.120595 +91.0541 0.181646 +93.0334 0.159481 +94.0413 0.104669 +95.0491 2.516925 +96.0442 0.182718 +98.9995 1.435273 +104.0494 4.699454 +105.0447 1.417816 +105.0572 9.237518 +106.065 1.597838 +110.9995 0.46042 +112.0073 5.021225 +113.0151 2.01575 +120.0807 0.643302 +126.0104 1.186242 +129.01 1.511071 +138.0105 0.254498 +139.0057 3.18608 +140.026 100 +141.0338 11.708793 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02816799991478547 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.9782 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +50.0151 1.840846 +51.023 0.681911 +52.0309 0.386789 +53.0022 0.452569 +53.0386 0.761657 +55.0291 1.070103 +56.0131 4.094317 +56.0495 75.759687 +57.0448 12.99591 +58.0288 91.9822 +61.0073 0.18654 +62.0151 3.334451 +63.023 7.050456 +64.0308 0.710632 +65.026 0.385162 +66.0101 0.876005 +66.0465 0.388789 +67.0291 4.374465 +68.0243 2.352965 +69.0084 100 +69.9924 0.199233 +74.0152 0.112871 +75.0103 0.448192 +76.0307 22.621394 +77.0385 0.932125 +78.0464 11.643922 +78.9849 0.84845 +79.0179 0.665347 +79.0417 0.363937 +80.0256 0.128282 +81.0336 2.452111 +82.04 0.558858 +83.024 49.373965 +84.0558 0.387977 +85.0397 2.021677 +88.0182 0.799994 +89.026 4.534246 +91.0179 4.017606 +91.0417 4.032678 +92.0257 0.53982 +94.0036 0.23624 +94.0414 2.594926 +95.0492 1.507411 +100.0506 1.511455 +101.0261 4.726009 +104.0257 1.568119 +105.0336 6.413023 +105.0449 0.906728 +106.0414 0.17258 +107.0127 0.192534 +107.0364 0.104491 +110.0349 0.239729 +117.021 7.589478 +119.0129 2.966525 +119.0239 0.723457 +119.0367 3.341738 +120.0209 0.179356 +133.0285 0.20997 +134.0363 10.648891 +136.0156 0.578354 +140.9196 0.13108 +141.0772 2.096631 +145.016 3.017139 +151.0264 1.325083 +152.0105 0.40564 +154.8988 0.242063 +164.9196 0.634323 +166.0262 9.19983 +167.0565 7.529434 +177.0057 2.680607 +188.9195 0.212424 +215.9307 9.507638 +217.9226 10.321757 +220.9458 0.677184 +230.9308 0.202629 +230.9415 1.354679 +245.9408 0.157216 +255.9361 0.189443 +263.9275 0.114693 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.123 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +55.0178 0.309601 +59.0491 0.449947 +65.0386 0.521551 +69.0335 0.129928 +77.0384 0.134342 +79.0542 0.688838 +89.0386 3.08231 +91.0542 13.880973 +93.0699 0.388526 +95.0492 0.360089 +104.0494 0.874512 +107.0491 2.106029 +108.0569 0.145952 +109.0648 0.34092 +116.0495 100 +117.0573 7.04619 +118.0651 1.313353 +119.0493 0.957293 +119.0604 0.36955 +120.0443 0.14553 +121.0648 6.955882 +128.0496 0.133791 +130.0652 0.128419 +132.0444 4.746373 +133.0523 0.23778 +134.06 5.978152 +135.044 4.840733 +140.0493 0.11993 +141.0699 0.256732 +146.06 8.476228 +147.0679 0.367077 +148.0756 0.686476 +152.0618 0.430506 +153.0697 0.937422 +154.065 0.321574 +156.0806 0.157157 +161.047 0.496983 +165.0699 1.560032 +166.0655 1.160047 +166.0777 1.890711 +167.0732 1.812083 +167.0855 3.848833 +168.0807 1.233274 +176.0615 0.15089 +177.0699 1.932746 +178.0649 0.284769 +178.0776 3.006413 +179.0728 0.636227 +179.0855 10.067255 +180.0807 4.255096 +181.0886 4.238038 +181.1012 4.759149 +182.0606 0.111225 +182.0727 0.533353 +182.0963 0.868655 +183.0806 0.113157 +189.07 0.312829 +190.065 0.119705 +190.0775 0.372902 +191.0732 0.618915 +191.0855 2.987455 +192.0574 0.100591 +192.0654 0.914457 +192.0808 0.468318 +193.0887 2.804878 +194.0727 11.615497 +194.0965 20.130097 +195.0804 3.677698 +195.1043 0.703344 +196.076 0.132698 +196.1121 2.593505 +197.0961 0.592247 +203.073 1.223412 +204.0809 7.973366 +205.0761 0.576788 +205.0883 0.679505 +206.06 0.660532 +206.0965 2.583734 +207.0679 13.141019 +207.0804 8.182901 +207.1043 2.199807 +208.076 0.705834 +208.0883 4.584572 +209.0836 23.34396 +209.0959 3.922714 +210.0684 0.111179 +211.0754 0.54167 +220.0757 1.302632 +221.0836 0.916241 +222.0914 69.871784 +223.0992 10.733404 +224.107 9.808874 +225.0907 1.260868 +232.0765 0.183644 +232.0868 0.691444 +234.0915 0.352305 +235.0635 1.580733 +235.0753 24.363166 +236.0707 0.259594 +236.0831 0.683504 +238.1228 0.139021 +250.0861 0.834856 +254.1177 1.485513 +286.0819 0.116739 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005827999927987548 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0256 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +61.9884 0.836854 +71.014 64.567412 +108.0219 17.027447 +162.0175 7.044854 +170.022 0.944495 +179.9837 36.867678 +184.0209 0.774753 +195.9785 30.634274 +196.0383 3.146624 +197.9943 7.290622 +204.0265 1.085257 +208.0379 2.766116 +223.9734 4.793421 +224.0334 7.101497 +242.0438 1.084128 +252.0282 100 +253.0361 4.403128 +288.005 63.95732 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02816799991478547 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.9782 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +56.0495 11.4219 +57.0448 1.066367 +58.0288 4.103874 +67.0291 0.405355 +69.0083 3.546165 +78.0464 0.275175 +78.9848 0.293745 +83.024 7.789939 +85.0397 0.322939 +100.0506 0.499204 +106.0414 0.186659 +110.035 0.344926 +119.0366 0.142712 +125.0346 0.110721 +134.0363 1.981539 +141.0772 11.917239 +145.016 0.293881 +166.0262 1.202188 +167.0565 100 +177.0059 0.182095 +215.9304 0.280899 +217.9223 0.28751 +230.9415 0.200908 +245.9177 0.249283 +245.9413 0.571175 +246.9253 0.157897 +260.941 7.576674 +263.9277 0.303852 +271.9204 1.072761 +309.9032 0.759492 +324.9029 3.214693 +335.8824 1.490901 + +# SampleName = N-Nitrosodiphenylamine +# InChI = InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +# InChIKey = UBUCNCOMADRQHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +66.0464 1.459792 +104.0494 1.268466 +168.0809 2.281663 +169.0886 100 +199.0867 3.577346 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02542800001492651 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +166.0651 0.119548 +167.0723 0.135752 +195.0677 0.350268 +196.0758 1.641824 +201.0341 0.208472 +214.0422 0.272854 +224.071 0.316127 +228.0214 0.17431 +230.0368 96.755461 +231.0445 100 +266.0133 2.675836 +277.0502 0.133684 + +# SampleName = N-Desmethyltramadol +# InChI = InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 +# InChIKey = VUMQHLSPUAFKKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000100010001101000100100010001000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +70.0651 6.590288 +91.0543 19.344441 +93.07 7.312678 +119.0605 4.504865 +121.0649 100 +145.0647 5.60533 +159.0805 7.98767 +160.0878 3.908365 + +# SampleName = Haloperidol +# InChI = InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 +# InChIKey = LNEPOXFFQSENCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.010875999976178718 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.1474 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010001000000001000000000111001000000110100110010001100000100110011111001010011100011101101011111111011111000000000000000000000000000 +95.0287 0.233296 +123.024 5.517767 +163.0552 0.177796 +165.071 100 +194.0732 1.980795 +194.0976 1.675024 +206.0976 0.810616 +212.0838 0.191054 +358.137 17.009878 +376.1476 40.912272 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022571999977571977 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +166.0662 2.947403 +184.077 0.294642 +194.0611 9.219073 +215.0147 0.882476 +228.023 0.244882 +229.03 1.982565 +230.0379 19.027404 +238.0509 0.155246 +266.0146 100 +310.0046 0.176869 + +# SampleName = N-Bisdesmethyl Tramadol +# InChI = InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3 +# InChIKey = QNPPIKMBCJUUTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1645 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +50.0151 0.382764 +51.0229 5.135013 +52.0308 0.406085 +53.0386 10.538306 +55.0178 0.729676 +55.0542 0.733654 +56.0495 0.37819 +63.0228 0.418141 +65.0386 30.991545 +66.0464 0.567174 +67.0542 2.113832 +77.0385 13.099725 +78.0464 43.029208 +79.0542 11.834541 +81.0335 0.406234 +81.0699 5.623738 +89.0387 1.343147 +90.0463 0.746206 +91.0543 100 +92.0257 0.327216 +93.0699 1.373211 +95.0491 22.191104 +102.0464 1.490182 +103.0542 3.103188 +104.062 1.684841 +105.0447 12.742178 +105.07 1.257284 +106.0413 8.689436 +107.049 2.240704 +109.0648 1.168483 +115.0543 11.594805 +116.062 3.459821 +117.07 1.853681 +119.0604 0.662035 +121.0648 71.159048 +127.0545 0.412039 +128.062 4.263057 +129.0699 2.598775 +131.0491 2.738835 +132.0569 0.5953 +144.0569 2.506003 +145.0647 1.205158 +147.0806 0.383812 +155.0606 1.292787 + +# SampleName = N-Desmethyltramadol +# InChI = InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 +# InChIKey = VUMQHLSPUAFKKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000100010001101000100100010001000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +51.023 31.901087 +53.0386 6.84251 +63.0229 25.960668 +65.0386 74.215109 +68.0494 5.32946 +77.0384 21.41883 +78.0464 100 +89.0386 7.672395 +91.0543 64.0816 +92.0256 11.003012 +95.0492 35.398634 +102.0465 9.196072 +103.054 18.031866 +105.0446 22.25845 +115.0543 62.389592 +116.062 6.780614 +127.0543 5.263725 +128.062 33.523212 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020867999921847513 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1417 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +57.0699 2.07129 +71.0855 1.386192 +85.1012 0.841182 +105.0699 0.131076 +107.0494 0.239095 +117.07 0.179598 +131.0855 0.42187 +145.1012 0.614785 +159.1168 0.286467 +169.0318 0.201976 +171.0102 0.362779 +185.0267 2.916849 +195.0474 0.57665 +199.0424 3.620359 +201.1637 0.669276 +209.0633 0.714985 +213.0581 4.559975 +223.0791 0.177976 +227.0737 4.498387 +231.0685 0.243569 +241.0894 1.883765 +245.0843 0.223612 +247.1148 0.417828 +251.0002 6.705155 +259.0999 0.1228 +265.1259 0.473583 +283.1364 1.388809 +293.1207 0.279473 +301.1467 0.128985 +311.1311 24.572175 +329.1418 100 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008780000001706867 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0019 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +150.0019 100 + +# SampleName = 4-Chlorobenzophenone +# InChI = InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H +# InChIKey = UGVRJVHOJNYEHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03141200002687583 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0415 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000000010000000010000000001100001010100000001111000000000000000000000000000 +53.0386 0.417916 +75.0226 0.219106 +77.0384 0.818746 +83.0491 0.171206 +86.9995 0.287419 +93.0335 0.101963 +95.0491 1.269997 +101.0596 0.137197 +105.0335 36.681274 +110.9995 0.41471 +111.0441 0.492271 +129.0101 0.853932 +138.9945 100 +217.0415 4.018561 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010475999999925989 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0512 +# NumPeaks = 137 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +50.0151 0.175277 +51.0229 0.30911 +53.0022 0.51845 +55.0178 0.56793 +57.0135 0.328905 +58.995 0.182928 +59.9665 0.615025 +62.9699 0.689202 +62.99 7.052933 +63.0227 0.558868 +67.0179 0.138766 +68.9792 0.58435 +68.9946 0.352959 +69.0335 4.795116 +70.0214 1.264157 +74.9899 0.16157 +75.0041 0.413089 +75.0229 0.702367 +77.0197 0.108245 +77.0385 0.117593 +78.9848 1.646747 +79.0178 2.198907 +83.0292 2.162502 +88.0119 0.127742 +89.0385 0.143192 +90.0278 0.142129 +90.9991 0.654802 +94.995 1.300457 +95.0103 0.291213 +95.0291 0.104186 +95.0492 0.182956 +96.0369 0.134287 +97.008 0.105044 +97.0108 1.402828 +98.0159 0.115629 +98.0189 0.539662 +100.0119 0.173202 +101.0198 17.365467 +102.0112 0.118827 +103.0355 0.298308 +105.0337 0.119585 +105.0449 0.293288 +107.0128 0.102154 +108.0029 3.121232 +109.0449 28.686634 +110.016 3.528504 +112.0319 4.931394 +113.0198 1.643305 +113.0399 0.137842 +113.9934 0.380405 +114.0278 1.169981 +115.0013 11.75333 +115.0355 0.908975 +118.0225 0.548881 +119.0105 1.688174 +119.0293 0.464087 +120.0182 16.078971 +121.0261 5.093326 +123.0054 0.278644 +123.0354 0.427029 +125.0197 0.988995 +127.0355 13.714639 +128.027 0.482268 +129.0147 10.740718 +130.0227 0.116941 +131.0306 0.461789 +132.0182 39.106993 +133.026 9.787632 +134.0338 0.34269 +137.04 0.135675 +139.0014 0.919582 +139.0355 2.455239 +141.0147 17.184686 +141.0259 2.666524 +142.0226 1.178786 +143.0105 0.884564 +143.0305 3.529466 +143.9841 0.60885 +144.0183 5.232728 +144.9919 8.689368 +145.0261 4.540168 +146.0173 0.771415 +146.0339 0.429203 +147.0077 2.504586 +147.0356 2.884113 +147.0417 0.480295 +148.0131 1.858139 +149.021 25.803989 +151.9905 0.170965 +156.992 19.904526 +158.0339 0.170916 +159.0418 11.861599 +160.0132 41.91209 +161.021 32.082376 +162.0288 9.864669 +163.0369 0.112009 +163.9903 22.983796 +164.9982 33.938709 +166.0238 5.75863 +167.0314 2.194372 +171.0076 0.385363 +172.0132 24.158635 +172.0237 1.60138 +173.021 5.304678 +173.0322 1.52213 +174.0165 2.351988 +174.029 0.295133 +175.0367 5.47348 +175.9903 1.556779 +176.0079 1.499154 +176.9982 14.306221 +177.0158 6.31481 +178.0238 5.136055 +179.0138 7.52215 +181.0472 0.280853 +183.0418 0.337761 +188.0082 1.478742 +189.0159 31.300694 +192.0265 0.152405 +192.9932 19.656439 +194.0186 0.566678 +195.0087 0.480792 +195.0267 0.520369 +195.9802 3.58343 +203.0313 0.174902 +203.9855 1.598843 +204.0145 0.515615 +204.993 1.223827 +206.0188 8.027629 +207.9801 0.153776 +219.9803 100 +220.9881 18.066945 +235.0035 0.106554 +235.061 0.101957 +238.0483 0.103548 +250.9987 41.673472 +283.0249 0.173082 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010475999999925989 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0512 +# NumPeaks = 174 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +50.0151 1.02412 +51.0041 0.373866 +51.0229 1.247204 +53.0023 2.010951 +53.0386 0.358717 +53.9974 0.227198 +55.0179 1.180905 +57.0134 1.724856 +58.9951 0.768287 +59.0292 0.317838 +59.9664 1.86183 +62.0152 0.172767 +62.97 2.328429 +62.9899 15.783114 +63.0229 6.267235 +65.0385 0.622424 +66.0101 0.213963 +66.0464 0.421517 +67.0177 0.191011 +67.9894 0.281241 +68.0058 0.174757 +68.9793 3.994202 +68.9946 1.602783 +69.0335 7.58875 +70.0213 9.103614 +70.995 0.896022 +71.0291 1.078229 +73.0085 0.190987 +75.004 2.748623 +75.0229 7.667632 +76.012 0.23328 +77.0022 0.814889 +77.0197 0.839118 +77.0386 0.759635 +78.0464 0.28118 +78.9848 4.763998 +79.0178 12.393689 +80.0494 0.314847 +81.0133 0.278199 +81.0335 0.335839 +81.9872 0.277341 +82.0213 0.829236 +83.0292 14.630779 +88.012 0.400696 +88.9856 0.249644 +89.0197 0.905048 +89.0387 1.898524 +90.0278 0.32813 +90.0465 0.647227 +90.9991 3.456751 +94.0214 2.068336 +94.9951 18.401867 +95.0103 1.207281 +95.0292 1.014766 +95.0492 1.850278 +96.0028 0.817437 +96.037 1.348176 +97.0108 3.873611 +97.0449 0.366556 +98.016 0.340957 +98.0188 1.158705 +99.004 0.234145 +99.0233 3.638498 +100.012 1.131087 +101.0198 84.723598 +101.9936 0.216664 +102.0276 0.798217 +103.0354 0.995663 +105.0335 0.341041 +105.0448 1.012162 +106.9763 0.399016 +107.01 0.199516 +107.0131 0.188451 +107.0293 0.213313 +108.0028 9.348605 +109.0449 65.857075 +110.016 7.784165 +111.0242 0.985132 +112.0319 27.278922 +113.0198 8.286645 +113.0397 0.836748 +113.9935 4.716778 +114.0276 5.4956 +115.0013 33.640828 +115.0354 2.518217 +117.0145 0.200396 +118.0226 1.080653 +119.0104 8.684081 +119.0293 3.537284 +120.0182 59.049689 +121.026 15.737547 +123.0055 0.20809 +123.0353 2.415328 +124.012 0.375774 +125.0198 19.417589 +125.9935 0.322278 +126.0278 0.292302 +127.0355 38.626975 +128.0064 0.211001 +128.0269 2.073097 +128.0621 0.193369 +129.0146 21.253331 +130.0225 0.894905 +131.0305 3.084952 +132.0182 100 +133.026 24.66362 +134.0339 2.278589 +137.0398 0.285998 +139.0013 2.333425 +139.0355 3.453572 +139.0543 0.87019 +141.0147 41.703232 +141.0259 17.596196 +142.0226 3.809626 +143.0105 15.063645 +143.0304 14.459578 +143.984 3.526626 +144.0183 26.777193 +144.9919 16.18689 +145.0261 21.961275 +145.9834 0.676782 +146.0172 1.121822 +146.0339 0.943905 +147.0077 3.08937 +147.0253 1.128046 +147.0354 7.012912 +147.0415 0.828618 +148.0131 2.764464 +149.021 25.230729 +151.0357 0.311657 +151.9904 0.937246 +155.0609 0.272938 +156.992 41.031456 +158.0343 0.636823 +159.0055 2.496529 +159.0255 1.477386 +159.0418 6.713136 +160.0132 66.141932 +161.021 56.984129 +162.0288 52.158632 +162.9825 1.032303 +163.0364 0.2406 +163.9903 87.673758 +164.9982 34.010696 +166.0238 3.49175 +167.0313 1.917468 +171.0078 0.223102 +172.0132 35.40265 +172.0241 9.458622 +173.0211 5.751626 +173.0323 4.408745 +174.0164 11.288979 +175.0366 3.320297 +175.9904 3.803438 +176.0081 8.345534 +176.9983 8.072751 +177.0159 4.447386 +178.0237 6.274802 +179.0138 7.426971 +183.0418 0.246783 +188.0078 0.287394 +189.0159 15.296987 +192.0268 1.813202 +192.9931 9.393398 +194.0187 3.50919 +195.0263 2.789265 +195.9802 12.789126 +203.9855 2.312255 +204.0145 3.579858 +204.9931 3.858531 +206.0188 3.377962 +219.9803 76.650558 +220.9881 5.606779 +250.9987 5.223084 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020867999921847513 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1417 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.0151 5.890907 +51.023 12.683666 +52.0307 0.365075 +53.0022 2.913545 +53.0386 28.49661 +53.9975 0.908082 +55.0179 6.285789 +55.0543 3.477098 +57.0699 5.729044 +63.0229 2.364657 +64.0306 0.240351 +65.0386 13.778517 +66.0464 1.304476 +67.0543 3.182352 +68.9793 0.475225 +69.0335 0.269331 +75.0228 0.325169 +77.0386 28.601327 +78.0464 49.918541 +79.0542 20.646535 +81.0335 4.805622 +81.0699 0.540409 +89.0386 13.834059 +90.0465 6.230437 +91.0543 62.566434 +93.07 0.302519 +94.0414 1.746117 +95.0492 100 +97.0107 1.518507 +102.0464 3.064353 +103.0543 42.836651 +104.0621 31.86105 +105.0448 52.909435 +105.07 4.099513 +107.0492 33.44456 +108.0028 0.493133 +109.0107 3.427231 +115.0543 44.403482 +116.0621 8.107234 +117.0699 23.960007 +121.0107 1.353932 +122.0186 0.479548 +125.0059 0.262044 +127.0541 0.468409 +128.0621 14.099325 +129.0699 12.535183 +130.0778 1.341547 +131.0492 0.544071 +131.0856 1.085566 +134.0185 6.081187 +135.0263 0.24994 +141.0699 3.068798 +145.0649 1.565798 +147.0262 3.539744 +148.034 0.365333 +152.0621 0.249568 +153.0703 0.275971 +154.0779 0.274543 +155.0602 2.079332 +171.0111 0.300696 +171.0261 0.887514 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031132000060551945 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1272 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +327.1271 100 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031132000060551945 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1272 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9624 0.362654 +79.9574 11.674623 +80.9651 0.716271 +106.0424 0.402894 +155.9888 0.414686 +170.0043 100 +171.0124 0.284271 +183.0121 10.044257 +184.0199 1.012836 +197.0277 1.36388 +201.9941 2.396512 +211.0435 0.417471 +216.0098 0.167496 +219.1756 0.162441 +225.0591 0.535231 +239.0745 0.209143 +245.1546 1.132407 +247.1701 0.115102 +253.0904 0.124185 +263.1654 0.312905 +267.1064 0.123887 +283.1374 0.951285 +309.1167 11.09157 +327.1274 41.344136 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031132000060551945 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1272 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +79.9573 2.087771 +170.0043 12.480485 +183.0119 0.762853 +184.0197 0.113126 +197.0281 0.127359 +201.9942 0.284593 +245.1547 0.516956 +263.1663 0.155649 +283.1374 0.523091 +309.1166 6.306909 +327.1271 100 + +# SampleName = Proquinazid +# InChI = InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 +# InChIKey = FLVBXVXXXMLMOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0482159999819487 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0408 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000001000000000100000000000000000000000000000000000001011010000101010010000110110001110111101101111110001110001011011000111101111001111111111111000000000000000000000000000 +145.0155 0.149238 +162.0423 0.844385 +245.9423 0.191504 +270.9366 0.266333 +271.9204 4.678109 +288.947 100 +312.9831 0.184696 +330.9939 90.396964 +373.041 3.574715 + +# SampleName = Proquinazid +# InChI = InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 +# InChIKey = FLVBXVXXXMLMOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0482159999819487 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0408 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000001000000000100000000000000000000000000000000000001011010000101010010000110110001110111101101111110001110001011011000111101111001111111111111000000000000000000000000000 +53.0022 0.298788 +62.0149 0.606309 +65.026 0.169067 +66.01 0.360801 +79.0416 0.193504 +88.0181 0.414638 +89.0259 1.536381 +91.0417 1.553605 +92.0257 2.078582 +93.0209 0.22223 +116.037 2.535071 +117.021 10.954209 +118.0525 0.177189 +119.0367 12.613799 +121.0159 0.671459 +135.0315 0.614195 +137.0473 5.585669 +144.032 2.526563 +145.016 24.831312 +146.0238 0.675208 +148.003 0.35318 +151.0629 0.271505 +162.0425 18.666075 +163.0263 0.182682 +164.9194 0.155238 +176.0218 1.299272 +177.0058 16.620398 +186.0787 0.247734 +188.9198 0.201192 +190.9357 0.175111 +194.0324 7.456482 +215.9307 97.347164 +217.9464 1.682871 +242.9416 3.956318 +245.9413 0.696629 +270.9365 11.820877 +271.9204 100 +288.947 10.600181 +289.931 0.697018 +302.9625 0.273911 +303.9468 1.190286 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031132000060551945 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1272 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 5.365665 +79.9574 100 +80.9651 1.590324 +91.0554 0.242033 +93.0346 1.016106 +117.0347 0.172607 +119.0502 6.313989 +155.9889 0.278552 +170.0044 0.380267 +183.0121 0.61084 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020739999968100165 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1104 +# NumPeaks = 112 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.0149 0.115243 +51.0228 0.13022 +53.0021 0.336841 +55.0178 0.322612 +55.0543 0.988787 +57.0699 3.814483 +58.995 0.405187 +59.0491 0.69299 +63.0226 0.121217 +67.0543 0.682061 +69.0699 1.455503 +71.0855 9.161059 +77.0384 0.489382 +79.0542 1.429523 +81.0699 1.427861 +83.0491 0.128048 +83.0855 0.478427 +89.0384 0.163605 +90.0463 0.315207 +91.0542 3.61019 +93.07 0.826336 +95.0491 0.162236 +95.0855 0.178885 +97.0647 0.657828 +103.0542 4.700616 +104.062 16.632395 +105.0699 2.682548 +107.0491 13.589807 +109.0107 0.928166 +109.065 0.114948 +111.0263 2.792196 +115.0541 0.518879 +116.0621 2.514328 +117.0699 12.546929 +118.0777 4.596789 +119.0855 0.406504 +121.0648 3.20527 +123.0264 0.93593 +125.0057 0.383211 +128.0621 0.126358 +129.0699 0.653001 +130.0778 3.100805 +131.0604 1.680857 +131.0856 14.898479 +132.057 1.799772 +132.0934 1.438965 +133.0649 1.402974 +133.1011 0.112379 +134.0184 0.635238 +135.0263 3.691883 +135.0806 0.307526 +137.0056 1.461267 +139.0212 4.123919 +141.0698 0.468973 +142.0779 0.533224 +143.0855 1.8851 +144.057 0.117721 +144.0932 0.29717 +145.0649 0.387594 +145.0761 0.606759 +145.1011 0.698592 +146.0728 0.500273 +147.0264 0.72426 +149.042 4.081852 +149.0961 0.724508 +151.0213 5.433667 +153.0004 1.186381 +153.0703 0.178927 +154.0777 0.350541 +155.0161 0.174374 +155.0856 0.659004 +157.1011 0.61337 +159.0805 0.514996 +159.0917 1.646613 +159.1171 0.26921 +161.0419 0.350154 +163.0213 1.380918 +163.0576 0.103704 +165.037 1.171642 +167.0162 11.206332 +168.0934 2.015294 +169.1011 0.114742 +170.109 0.858833 +171.0111 100 +172.0341 0.497873 +172.1251 0.55174 +173.042 0.454352 +173.1326 1.296147 +175.0574 0.163933 +177.0369 0.686676 +179.0523 0.443038 +181.0318 2.613052 +182.1089 0.117457 +183.1171 0.334978 +184.1247 0.43263 +185.0268 92.814959 +186.0498 1.36121 +191.1431 0.326979 +195.0475 3.609572 +197.0266 0.544944 +199.0424 11.809873 +201.0733 0.941232 +201.1385 1.373513 +203.0372 1.655304 +213.058 3.820474 +217.0529 0.886168 +219.0841 0.579801 +231.0684 0.526883 +247.0788 0.116147 +255.1049 0.175344 +283.0997 0.188926 +301.1098 0.119664 + +# SampleName = Trimipramine N-Oxide +# InChI = InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3 +# InChIKey = UNOPAPJVNIQNJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.2118 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001001000010011000010000110000001100000111001001000100100110110110010001001011001101101111001011010111111000000000000000000000000000 +55.0542 0.858989 +56.0494 0.911458 +58.0651 11.928174 +60.0444 1.699844 +70.0651 0.549651 +71.0729 8.2552 +84.0808 2.704247 +85.0886 1.320194 +86.0964 78.661031 +91.054 0.383924 +98.0964 1.208029 +99.1042 0.846979 +100.112 1.041947 +105.0699 0.707018 +116.1069 83.551553 +130.0652 0.263398 +132.0807 0.436773 +144.0811 0.228826 +158.0964 0.197616 +159.1041 0.140243 +172.1122 0.538175 +180.0805 0.253443 +193.0885 11.573609 +194.0964 0.523849 +195.1043 10.6322 +206.0961 0.466377 +207.1044 0.374254 +208.112 100 +220.1118 0.199077 +221.1198 0.213048 +222.1275 0.213054 +224.1065 0.113406 +226.1227 0.1972 +234.1278 1.630426 +235.1354 0.434749 +248.1434 1.110709 +249.1511 3.066029 +250.159 14.797081 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022572000034415396 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +166.0664 0.211923 +167.0502 0.31977 +194.0611 3.183852 +215.0144 1.196032 +228.0223 0.408855 +229.03 1.454542 +230.0378 15.08555 +230.9519 0.162752 +266.0146 100 + +# SampleName = Trimipramine N-Oxide +# InChI = InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3 +# InChIKey = UNOPAPJVNIQNJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.2118 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001001000010011000010000110000001100000111001001000100100110110110010001001011001101101111001011010111111000000000000000000000000000 +55.0542 1.601133 +56.0495 2.321795 +58.0651 16.451571 +60.0444 2.165428 +70.0651 1.243614 +71.0729 20.355944 +84.0808 4.980279 +85.0886 2.0831 +86.0964 79.576613 +91.0542 1.543323 +98.0964 1.30366 +99.1042 0.913724 +100.112 0.600785 +105.0699 1.114584 +106.0652 0.245875 +115.0543 0.222199 +116.107 27.457981 +118.0651 0.248389 +120.0808 0.188623 +130.0651 0.805464 +132.0808 0.340493 +144.0809 0.586259 +146.0965 0.159221 +158.0964 0.490466 +159.1043 0.30699 +165.0691 0.182805 +167.0729 0.160276 +172.1121 0.547311 +178.0774 0.366311 +179.0855 0.252693 +180.0807 1.993777 +191.0856 0.298002 +192.0806 0.347754 +193.0886 73.353267 +194.0964 2.045106 +195.1042 9.584848 +206.0965 2.15344 +207.1043 0.863561 +208.112 100 +218.0963 0.163565 +219.1047 0.15369 +220.1121 1.517935 +221.1199 0.435231 +222.1277 0.286715 +233.1198 0.150485 +234.1277 5.758683 +235.1351 0.449269 +248.1434 2.408321 +249.151 1.129276 +250.159 3.489693 + +# SampleName = Trimipramine N-Oxide +# InChI = InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3 +# InChIKey = UNOPAPJVNIQNJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.2118 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001001000010011000010000110000001100000111001001000100100110110110010001001011001101101111001011010111111000000000000000000000000000 +53.0386 0.128397 +55.0542 1.196674 +56.0495 6.141785 +58.0651 10.078953 +60.0444 0.868931 +65.0385 0.348353 +70.0651 2.00901 +71.0729 22.741403 +77.0384 0.124201 +79.0542 0.327598 +84.0807 3.888714 +85.0886 0.815381 +86.0964 16.311134 +89.0384 0.252761 +90.0464 0.503378 +91.0542 3.606755 +95.0491 0.236669 +98.0964 0.283368 +103.0542 0.695361 +105.0447 0.104512 +105.0698 0.605371 +106.0651 0.834791 +115.0542 1.15573 +116.0494 0.192239 +116.1069 0.862371 +117.0572 0.5936 +117.07 0.254143 +118.0651 0.540625 +128.0495 0.105382 +128.0619 0.221091 +129.0698 0.287994 +130.0651 1.479915 +131.0729 0.154295 +141.0696 0.135008 +143.073 0.350803 +144.0808 0.653127 +152.0623 0.189602 +156.0807 0.13382 +157.0887 0.118628 +158.0962 0.222425 +165.0698 2.826316 +166.0777 2.052655 +167.0729 4.936656 +172.1118 0.133845 +178.0655 0.266242 +178.0776 1.135079 +179.0732 0.237026 +179.0854 0.605468 +180.0807 3.071352 +181.0884 0.213196 +181.1009 0.101607 +189.0697 0.141066 +190.0648 0.134019 +190.0776 0.157161 +191.0728 1.060053 +191.0851 0.199942 +192.0807 15.020537 +193.0885 100 +194.0963 4.074896 +195.1042 0.572391 +204.0807 1.041401 +205.0887 0.491375 +206.0964 3.085781 +207.1042 2.158038 +208.1121 11.782086 +217.0882 0.137251 +218.0963 1.419571 +219.1042 0.618052 +220.1121 1.010193 +232.1119 0.650883 +233.1198 0.162586 +234.1277 2.752442 +248.1435 0.373995 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025427999958083092 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +159.9716 0.102288 +194.0603 0.373067 +195.0679 0.766515 +196.0758 0.91616 +201.0341 0.169727 +202.0425 0.143386 +214.0419 0.779841 +224.0709 0.394211 +229.0286 0.213106 +230.0368 74.504051 +231.0445 100 +236.9924 0.212621 +237.9999 0.352978 +259.0398 0.22176 +266.0133 0.881479 +277.0507 0.219891 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031132000060551945 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1272 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 4.643967 +65.0397 0.19324 +79.9574 100 +80.9652 1.23852 +91.0553 0.232178 +93.0346 1.23525 +117.0346 0.298748 +119.0502 1.454702 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020739999968100165 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1104 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +55.0542 0.349446 +57.0334 0.244414 +57.0699 3.001021 +58.995 0.353532 +59.0492 0.556473 +67.0542 0.259881 +69.0699 1.570019 +71.0855 12.807597 +77.0384 0.305491 +79.0542 0.118807 +81.0699 1.10367 +83.0855 0.51265 +91.0542 1.060241 +95.0856 0.150485 +97.0648 0.750884 +97.1012 0.13538 +99.0805 0.149963 +103.0542 0.406135 +104.0618 0.99504 +105.0698 0.645724 +107.0491 2.134131 +115.0542 0.140528 +116.062 0.484955 +117.0699 8.38103 +118.0776 0.503287 +119.0857 0.115015 +121.0648 0.152756 +123.0262 0.843488 +129.0696 0.113347 +130.0778 0.717276 +131.0856 8.497377 +132.0569 0.534337 +132.0934 0.129243 +133.0649 0.317994 +135.0263 1.839173 +137.0056 0.716192 +139.0213 1.989907 +141.07 0.146285 +143.0858 0.346324 +145.1011 0.115941 +147.0261 0.545468 +149.042 1.837558 +151.0212 3.819514 +153.0005 1.810033 +155.0163 0.419188 +157.1012 0.118677 +159.0805 0.237923 +159.0916 0.152824 +161.042 0.493555 +163.0212 1.011304 +163.0576 0.401984 +165.0369 1.466451 +167.0161 2.069165 +167.0852 0.125016 +168.0935 1.412142 +169.0319 0.160146 +169.1015 0.138282 +170.1089 0.541463 +171.0111 26.312738 +172.0345 0.218711 +172.1247 2.099001 +173.1325 8.641794 +174.1405 0.310753 +175.0579 0.160547 +177.0372 0.449839 +177.0733 0.963287 +179.0525 1.02904 +181.0317 3.555441 +183.1168 0.427572 +184.1247 0.818762 +185.0267 100 +186.0498 0.540352 +187.0576 0.481307 +191.144 0.188254 +193.0677 0.456257 +195.0475 9.167207 +197.0267 0.970973 +199.0424 53.570783 +201.0732 2.956848 +201.1387 0.720322 +203.0373 1.805263 +211.0576 0.264228 +213.058 18.760445 +217.0529 1.377533 +219.0839 3.867397 +229.0683 0.141339 +231.0686 1.909251 +237.0944 3.971659 +247.0788 1.279166 +255.105 5.790579 +265.089 1.34105 +273.1153 0.69489 +283.0999 7.121268 +301.1105 19.3806 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020739999968100165 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1104 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +51.0228 0.479641 +53.0022 0.593946 +53.0386 0.83809 +55.0179 0.657864 +55.0543 2.362753 +57.0335 0.199077 +57.0699 3.196372 +58.995 0.150561 +59.0492 0.809574 +67.0542 0.828622 +69.0699 1.111897 +71.0855 4.429469 +77.0384 1.167511 +78.0464 0.785413 +79.0542 5.724478 +81.0334 0.139947 +81.0699 1.471489 +83.0855 0.215347 +90.0465 0.526926 +91.0543 8.517953 +93.0699 2.093158 +95.0492 3.453752 +95.0855 0.4288 +97.0107 0.35199 +97.0649 0.172679 +103.0543 19.902582 +104.0621 60.57259 +105.0448 1.684299 +105.0699 5.632736 +107.0492 55.911668 +109.0107 1.61453 +111.0263 5.28726 +115.0542 2.290618 +116.0621 4.176177 +117.0699 17.038258 +118.0777 7.08076 +119.0491 0.578674 +119.0857 0.418981 +120.0571 0.207509 +121.0107 0.507223 +121.0649 6.208783 +123.0264 0.826 +125.0056 1.212969 +128.062 0.489032 +129.0699 2.400881 +130.0778 3.066179 +131.0605 6.992201 +131.0856 12.656257 +132.057 1.407406 +132.0934 0.970828 +133.0649 1.633892 +134.0186 1.991522 +135.0263 3.330644 +135.0805 0.553978 +137.0057 1.741458 +139.0213 2.329875 +141.07 1.006353 +142.0778 0.969273 +143.0606 0.167771 +143.0856 2.13106 +144.057 0.363489 +144.0933 0.206349 +145.0647 0.432467 +145.076 1.426656 +145.1013 0.964834 +146.0727 0.525164 +147.0263 1.12176 +147.0805 0.166534 +148.0341 0.579334 +149.0421 2.329568 +149.0963 0.796217 +150.0136 0.368293 +151.0213 2.747916 +153.0004 0.988827 +153.07 0.211598 +154.0777 0.142984 +155.0856 1.068339 +157.1013 0.39446 +159.0807 0.20069 +159.0917 2.029691 +159.117 0.124938 +161.042 0.33063 +162.0499 0.12061 +163.0213 0.847643 +165.0369 0.536276 +167.0162 10.868383 +168.0934 1.141309 +169.1013 0.171844 +170.1091 0.176346 +171.0111 100 +173.0418 0.180699 +177.0368 0.355865 +181.0319 0.796341 +184.0343 0.201622 +185.0268 28.438528 +186.0496 0.585462 +195.0476 0.421707 +197.0267 0.113329 +199.0423 0.611198 +201.1386 0.470234 +203.0369 0.400611 +213.0581 0.122795 +217.0529 0.426112 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020739999968100165 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1104 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.0151 18.79449 +51.023 57.228686 +52.0308 1.420779 +53.0022 2.568872 +53.0386 31.145527 +55.0179 10.241049 +55.0543 1.283398 +62.0151 0.898701 +63.0229 10.547646 +64.0307 1.785617 +65.0022 1.557822 +65.0386 23.80821 +66.0465 1.088371 +67.0179 0.277962 +67.0543 0.897087 +68.9794 0.817718 +74.015 0.411894 +75.0229 1.140689 +76.0307 1.716486 +77.0385 42.195627 +78.0464 55.05783 +79.0178 0.395147 +79.0542 7.525673 +81.0335 6.503072 +89.0386 32.102696 +90.0464 5.302932 +91.0542 54.118817 +94.0413 1.630799 +95.0492 100 +102.0464 4.642498 +103.0542 36.695151 +104.062 4.556238 +105.0448 51.160133 +107.0491 8.714122 +109.0107 0.460498 +115.0542 46.419355 +116.0619 2.477079 +117.0699 6.524134 +121.0106 0.506167 +127.0541 0.890122 +128.062 7.3316 +129.07 1.196426 +131.049 0.455273 +134.0185 1.508741 +141.0699 0.888963 +145.0648 0.401128 +147.0263 0.953419 +152.0621 0.406837 +155.0606 1.592667 +165.0699 0.329627 +184.0339 0.360332 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031259999957455875 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0959 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +170.003 0.230542 +299.0958 100 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031259999957455875 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0959 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +79.9572 0.13944 +170.0033 0.357516 +281.0843 0.282142 +299.0958 100 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617200005441191 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 211 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +50.0152 2.543233 +51.023 3.258549 +52.0308 0.390704 +53.0023 3.561681 +53.0386 5.638063 +53.9975 0.350532 +54.0465 2.371803 +55.0179 3.926627 +55.0543 1.165775 +57.0136 2.29925 +61.0073 0.9033 +62.0152 3.964457 +63.023 50.066981 +64.0183 1.465758 +64.0308 10.382718 +65.0387 100 +66.0464 3.789716 +66.9746 1.529832 +67.0543 0.844353 +68.9947 3.635486 +68.997 0.537749 +72.984 5.204077 +74.0152 13.801029 +75.0041 4.289957 +75.023 24.604814 +76.0182 1.016268 +76.0308 0.983645 +77.0022 0.17999 +77.0386 2.741876 +78.0339 0.146438 +78.0465 0.328205 +79.0179 2.103029 +79.0542 1.774905 +81.0336 18.483589 +83.0292 0.32017 +84.9652 4.676705 +84.9839 0.688184 +87.023 0.359455 +88.0183 0.291585 +89.0387 1.210066 +90.034 0.918359 +90.0465 0.240592 +90.9747 2.562613 +91.0543 29.312849 +92.0258 6.040194 +92.0369 0.762998 +93.0338 0.294007 +93.07 0.168402 +94.0415 4.38734 +95.0492 5.661359 +96.0247 0.199087 +96.0445 0.228197 +98.9843 0.823237 +99.0041 1.477426 +99.9995 1.84548 +101.0197 0.255813 +101.0386 0.189518 +102.0465 5.97733 +103.0416 0.189155 +103.0543 0.36224 +104.0133 1.096936 +105.0336 0.908993 +105.0448 4.349711 +107.0103 0.907176 +107.0293 0.702073 +108.0371 0.683864 +108.0444 0.210109 +108.9653 6.65639 +109.0286 3.250958 +109.9793 4.591757 +110.0364 0.340559 +111.023 1.714222 +111.0442 2.124347 +111.9949 0.696057 +112.0186 0.232396 +112.031 0.249999 +113.0387 5.404819 +113.9913 0.249192 +114.0153 0.182856 +114.0341 1.32485 +115.0543 0.224482 +116.0498 0.217296 +119.0105 2.589906 +119.0368 0.659357 +119.049 0.269379 +120.0374 0.232436 +120.0446 1.666661 +121.0285 0.860382 +121.0397 1.795819 +122.9995 0.167797 +125.007 0.211078 +125.0197 0.380772 +126.0152 1.951988 +127.0418 0.253633 +127.9899 0.891268 +128.0496 4.939705 +129.0447 1.603233 +129.0575 1.776197 +129.9854 0.738773 +130.0402 1.115872 +131.0293 3.06895 +131.0493 0.938426 +132.0182 0.787546 +132.0257 2.131736 +132.037 0.347706 +132.9651 0.804544 +133.045 1.215597 +134.04 0.225492 +135.0043 0.15742 +135.0313 0.15847 +137.0199 0.194444 +137.9745 1.632101 +138.0274 0.3536 +138.0341 1.142802 +139.042 2.257745 +139.0542 0.690082 +140.0496 11.568923 +140.9714 0.19832 +141.0134 0.947106 +141.0573 1.346491 +142.01 1.438303 +143.0293 0.371446 +144.0255 0.347948 +144.0446 1.350932 +145.0134 0.768651 +145.0261 0.709542 +146.0215 1.853111 +146.0604 0.523133 +147.0104 0.189235 +147.9959 0.78363 +148.0184 2.519251 +148.0558 0.766915 +149.0198 0.304464 +149.9916 1.021759 +150.0349 0.211603 +151.0356 16.942048 +152.0306 0.717133 +152.9715 1.419731 +154.065 0.82893 +156.0183 1.310114 +156.0446 4.944065 +157.0458 0.324571 +157.0523 3.358395 +157.9804 3.225442 +158.0403 9.451883 +158.0599 0.806885 +159.0481 3.966315 +159.9762 4.874904 +161.0197 0.96693 +162.0161 0.731022 +162.0278 3.747162 +162.0345 0.355377 +163.0236 1.144417 +164.0258 0.134972 +164.0318 1.806721 +164.0428 0.219597 +164.0493 0.178415 +165.0101 0.9939 +166.0651 0.730739 +167.0059 0.316052 +167.0368 0.28351 +168.0251 1.370958 +168.0446 3.855285 +169.0261 0.404149 +169.0322 1.855937 +170.0404 0.65322 +171.0415 0.898011 +174.0107 0.697026 +176.0309 2.631048 +176.0506 0.632508 +177.0387 2.126204 +177.9865 1.080746 +178.0466 2.213212 +179.9824 4.065878 +180.038 0.209423 +182.0339 3.393198 +182.0412 0.480053 +183.0292 0.906328 +184.0397 1.826262 +184.056 0.25545 +186.0354 1.757423 +187.0227 0.838377 +187.0429 0.694927 +188.0311 2.386822 +188.0508 0.607152 +189.0387 4.86594 +190.0465 6.445433 +191.0414 0.765946 +196.0369 0.708856 +197.0442 0.902371 +197.9931 6.82883 +198.0528 1.176635 +199.0368 2.183375 +204.0454 0.177608 +206.0417 2.523127 +207.0292 1.180229 +208.0371 5.046213 +209.045 3.272963 +214.0466 0.233607 +218.0412 1.384484 +219.0062 0.19295 +224.0071 0.889734 +225.04 0.185319 +234.0361 0.315567 +236.0316 0.262435 +237.0399 0.181928 +243.0062 0.288072 +253.0347 0.605659 +269.993 2.10844 +272.0086 0.247617 +288.0036 2.693588 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005827999927987548 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0256 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +71.014 8.221808 +179.9836 0.454225 +195.9776 0.581695 +197.9947 0.104968 +252.0282 6.186292 +280.06 0.113216 +288.0051 100 +360.0265 0.225647 + +# SampleName = N-desmethylpheniramine +# InChI = InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3 +# InChIKey = GDCVFNAQLOMGMS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000100010000001000010100010000001100110100110010000000000011000101101101101011010111101000000000000000000000000000 +196.112 100 +227.1542 9.384772 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031259999957455875 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0959 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 0.410784 +79.9574 13.353008 +80.9652 0.985337 +106.0425 0.207164 +132.058 0.113398 +155.9888 0.389523 +170.0044 100 +171.0123 0.246393 +183.0121 7.188912 +184.02 0.657727 +197.0277 0.827109 +201.9942 1.808274 +211.0437 0.253619 +217.1234 0.790425 +225.0591 0.107426 +235.1341 0.422064 +239.0744 0.159818 +255.1063 0.441764 +281.0853 7.885387 +299.0961 41.261702 + +# SampleName = 2,3,4,6-Tetrachlorophenol +# InChI = InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H +# InChIKey = VGVRPFIJEJYOFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.96000006680697E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.8787 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +164.9071 4.773428 +192.9021 31.430148 +228.8789 100 + +# SampleName = N-Desmethyltramadol +# InChI = InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 +# InChIKey = VUMQHLSPUAFKKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000100010001101000100100010001000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +74.0963 7.243305 +81.0699 5.949278 +121.0648 100 +159.0804 13.968349 +189.1276 57.002443 +201.1272 27.231115 + +# SampleName = N-Desmethyltramadol +# InChI = InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 +# InChIKey = VUMQHLSPUAFKKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000100010001101000100100010001000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +65.0386 8.8356 +67.0542 5.148544 +70.065 7.664231 +77.0385 5.726014 +91.0542 71.760842 +95.0492 9.873129 +121.0648 100 +144.0571 10.942033 +159.0806 6.791309 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034736000003476875 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0495 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +50.0149 0.542527 +51.0227 0.659892 +53.0385 10.21558 +55.0178 0.906829 +63.0227 0.271198 +65.0384 58.085236 +67.0541 0.102421 +68.9969 0.269392 +77.0384 15.058856 +79.0541 12.088888 +80.0255 1.244382 +81.0333 1.115428 +83.0126 0.102719 +91.054 0.643286 +92.0255 11.930093 +93.0334 15.860195 +94.0411 0.77427 +95.049 30.813157 +98.0361 0.872373 +105.0333 10.945311 +105.0445 20.373047 +106.0415 0.127156 +107.049 1.793898 +109.0646 0.316005 +111.0439 11.721547 +119.0494 0.17596 +120.0204 2.550676 +121.0282 76.340001 +121.0394 37.819926 +122.0363 0.121535 +133.0282 31.253958 +135.0438 37.721154 +138.0308 1.37872 +149.0231 100 +163.0387 37.062122 +167.0336 0.338634 +181.0491 0.294295 + +# SampleName = Haloperidol +# InChI = InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 +# InChIKey = LNEPOXFFQSENCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.010875999976178718 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.1474 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010001000000001000000000111001000000110100110010001100000100110011111001010011100011101101011111111011111000000000000000000000000000 +50.015 0.182284 +71.0291 0.501654 +74.0149 0.106136 +75.0229 0.705753 +79.0178 0.236351 +93.0335 0.162618 +95.0291 0.797232 +99.0241 0.155183 +109.0448 0.818793 +113.0397 4.076399 +115.0542 0.178171 +123.0241 100 +123.0349 10.454925 +125.0153 0.134139 +129.0702 0.105231 +135.0604 0.223073 +147.0605 0.114769 +165.0711 5.234938 +173.0511 0.157204 +206.0978 0.142694 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020867999921847513 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1417 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.0151 18.186173 +51.023 43.159092 +52.0308 1.836355 +53.0022 5.164918 +53.0386 30.41055 +53.9975 0.572126 +55.0179 7.04031 +55.0543 2.439498 +57.0699 0.287322 +62.0151 1.516713 +63.0229 9.042327 +64.0308 1.550559 +65.0386 32.410701 +66.0465 0.522426 +67.0543 2.425248 +68.9793 2.546159 +74.015 0.318806 +75.0229 1.775166 +76.0307 0.659949 +77.0386 40.138419 +78.0464 58.58424 +79.0179 0.457796 +79.0542 8.039399 +81.0335 5.864632 +89.0386 34.310296 +90.0465 5.799506 +91.0543 63.134088 +94.0413 2.319958 +95.0492 100 +97.0106 0.326611 +102.0464 6.087654 +103.0542 40.959714 +104.0621 5.928475 +105.0448 53.163192 +107.0492 7.56224 +108.0028 0.637971 +109.0108 1.074266 +115.0543 57.318786 +116.062 4.521494 +117.0699 7.200821 +121.0107 0.520443 +126.0464 0.530066 +127.0542 1.886288 +128.0621 21.570832 +129.0699 4.414211 +131.0493 0.722362 +134.0184 2.957618 +141.0698 1.223618 +145.065 1.594777 +147.0262 2.16179 +152.0619 0.431143 +155.0604 2.917444 +160.1253 0.371791 +171.0259 0.56295 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.035 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +59.0138 10.87206 +93.0345 14.151336 +107.0502 0.952391 +121.0295 0.554882 +137.0243 100 +138.0277 0.738555 +179.035 0.743938 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020867999921847513 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1417 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +55.0178 0.1006 +55.0542 0.493869 +57.0699 34.19579 +67.0542 1.138526 +69.0699 0.63167 +71.0855 14.416267 +77.0384 0.106877 +81.0698 1.411502 +83.0855 0.703803 +85.1012 8.780837 +91.0542 1.75918 +93.0699 0.165735 +95.0856 2.364338 +97.1012 1.029402 +103.0542 0.515912 +104.062 0.585468 +105.0699 1.931451 +107.0491 1.416141 +109.0106 0.120984 +109.1012 2.329219 +115.0538 0.201819 +116.0621 0.666625 +117.0699 5.946972 +118.0778 0.533693 +119.0855 1.077454 +121.0648 0.531247 +121.1014 0.127372 +123.0262 1.328721 +128.0621 0.108701 +129.0698 0.516122 +130.0777 1.181892 +131.0856 12.859377 +132.0572 0.117581 +132.0935 0.538761 +133.0648 0.144658 +135.0263 1.925973 +137.0058 1.023894 +139.0213 1.440991 +143.0857 0.478365 +144.0934 4.627181 +145.1012 15.370927 +146.0726 0.602223 +146.1091 0.167484 +147.0265 0.936608 +147.0805 0.494242 +149.0421 3.583774 +149.0964 0.215513 +151.0213 7.223079 +153.0005 5.405876 +155.0163 0.484832 +156.0934 0.253736 +158.109 1.212066 +159.0919 0.590471 +159.1169 5.808991 +161.0421 0.96076 +161.0962 0.162785 +163.0215 0.394248 +163.0577 3.954463 +165.0369 4.960514 +167.0161 1.173031 +169.0318 2.970022 +171.0111 23.067734 +172.0335 0.128764 +173.042 1.961697 +177.0368 1.104442 +179.0525 1.310928 +181.0317 1.775955 +183.0475 0.16249 +185.0268 100 +187.0576 1.663872 +191.0525 3.15948 +195.0475 19.534366 +196.1249 0.269171 +197.0269 0.715011 +199.0424 60.249816 +201.1638 3.270781 +203.0374 1.255305 +205.0682 2.329674 +209.0632 19.191819 +211.0426 1.313501 +213.0581 43.804497 +217.053 1.814924 +223.0789 5.186827 +227.0737 22.12329 +231.0686 4.078432 +239.0888 0.169504 +241.0894 8.512556 +245.0845 2.732187 +247.1151 2.021665 +251 0.188352 +259.0997 1.062087 +265.1258 1.919493 +283.1364 3.808649 +293.1217 0.886172 +301.147 0.607079 +311.1311 3.506167 +329.1419 13.754829 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.035 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +59.0138 9.201942 +93.0345 9.838575 +107.0502 1.009904 +121.0295 0.461004 +135.9913 0.136186 +137.0243 100 +138.0277 0.789337 +151.0397 0.127151 +179.035 0.813798 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022572000034415396 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +90.035 7.961243 +123.9959 36.074426 +140.0504 7.129827 +151.0425 8.141553 +164.0505 100 +192.0453 57.018006 +193.0534 17.335926 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010475999999925989 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0512 +# NumPeaks = 152 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +50.0152 6.65523 +51.0042 2.63175 +51.023 3.150545 +53.0023 2.884512 +53.0386 1.634556 +53.9975 0.210902 +57.0136 13.894795 +57.9872 0.763133 +58.995 0.784257 +59.0292 1.366263 +59.9665 2.515914 +61.0073 1.414531 +62.0152 6.861609 +62.99 4.59962 +63.023 43.133926 +65.0022 0.864126 +65.0387 0.88773 +66.0464 1.031127 +68.0057 5.546876 +68.9794 16.668109 +68.9947 6.35933 +69.0135 1.173728 +69.9872 1.163404 +70.0214 16.513093 +70.9951 0.616967 +71.0292 1.892603 +73.0085 0.158199 +74.0152 19.640819 +75.0041 22.311242 +75.0229 100 +77.0023 0.444882 +77.0198 1.310945 +77.0386 2.490324 +78.0465 1.059901 +79.0179 2.901819 +80.0056 0.178892 +80.0258 0.180354 +81.0136 6.902072 +81.9872 1.438827 +82.0025 0.627617 +82.0214 1.631617 +83.0292 20.370294 +84.0028 0.500361 +84.0371 0.625983 +86.9701 0.76908 +87.023 1.874165 +87.9778 1.060357 +88.012 2.022798 +88.9857 0.74088 +89.0024 0.171918 +89.02 0.163133 +89.0386 3.248393 +90.9991 0.588451 +92.0257 0.640031 +92.9795 1.45963 +92.9948 1.751485 +93.0136 3.299443 +94.0215 34.887561 +94.9951 22.592872 +95.0492 3.725944 +96.0028 0.145131 +96.037 1.31961 +97.0084 0.234442 +97.0109 2.423686 +98.0152 4.332667 +99.0042 7.670232 +99.023 5.340733 +100.012 0.792587 +100.018 0.135916 +101.0199 25.628869 +101.9935 0.582382 +102.0464 0.16823 +105.0136 0.887351 +105.0448 2.596907 +106.0026 0.95572 +106.9762 0.164046 +107.0292 2.858077 +108.0029 2.160709 +108.0373 0.179178 +109.0108 0.60075 +109.0449 5.588325 +110.016 0.776607 +111.0238 0.169237 +112.012 2.941282 +112.032 1.987844 +112.9857 2.953232 +113.0198 3.466591 +113.0397 1.227089 +113.9935 3.055894 +114.0277 1.534585 +115.0015 2.921396 +115.0545 0.242033 +116.9949 0.477379 +117.0139 0.134437 +118.0026 1.535163 +119.0104 7.103934 +120.0183 3.532061 +121.026 0.374265 +123.0042 2.943069 +123.0354 3.030527 +124.0122 1.113409 +124.0185 0.501856 +125.0199 65.195711 +125.9936 0.43776 +126.0468 0.419171 +127.0355 4.416372 +128.0622 0.641383 +129.0145 0.358475 +130.023 0.324907 +131.0303 0.831608 +132.0183 12.798951 +132.992 1.215636 +133.0258 0.128309 +133.0449 0.494729 +134.0401 0.454756 +136.9668 0.205477 +136.9857 0.110818 +138.0277 0.421521 +139.0016 0.243104 +139.0544 0.656917 +140.0497 0.18131 +141.0148 2.995757 +141.026 5.212009 +142.0229 0.168685 +143.0105 56.459245 +143.9844 0.811429 +144.0183 4.478557 +145.0261 3.82453 +145.9832 0.454652 +147.0357 0.193369 +149.0207 0.210422 +151.0354 0.223763 +152.0619 0.135533 +154.0658 0.132289 +155.0606 0.163864 +156.992 4.322232 +159.0257 0.125142 +160.0133 0.225382 +161.021 0.602765 +162.0289 3.548111 +162.9826 0.618172 +163.9903 0.661431 +165.0265 0.14466 +169.0262 0.449469 +172.0246 0.249339 +174.0168 0.709681 +174.9826 0.218399 +176.0082 1.810919 +177.0161 0.158997 +194.0189 0.130924 +195.0265 0.369849 +204.0143 0.147301 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010475999999925989 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0512 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +50.0152 11.019799 +51.0042 3.372633 +51.023 4.04006 +53.0022 3.675057 +53.0386 0.946096 +53.9975 0.875576 +55.0179 0.120564 +57.0136 18.91547 +57.9873 0.838494 +58.995 0.616633 +59.0292 1.165277 +59.9665 2.171813 +61.0073 4.124616 +62.0152 13.657627 +63.023 36.735865 +65.0022 2.484071 +65.0386 1.152027 +66.01 0.148029 +66.0464 0.526034 +68.0057 13.697608 +68.9794 17.890678 +68.9947 10.686975 +69.0136 1.207425 +69.9872 0.87882 +70.0214 9.820457 +70.995 0.413596 +71.0292 0.914846 +74.0151 50.378638 +75.0041 33.054848 +75.0229 100 +77.0022 0.442827 +77.0197 0.202886 +77.0386 1.868828 +78.0464 0.769681 +78.9848 0.10916 +79.018 1.019242 +80.0057 0.139948 +80.0496 0.111912 +81.0136 10.13593 +81.9872 1.035914 +82.0025 0.519165 +82.0213 1.240346 +83.0292 8.961828 +84.0029 0.126953 +84.037 0.123171 +86.0151 1.018868 +86.97 0.904011 +87.023 3.761212 +87.9778 1.059232 +88.0119 1.380907 +88.9856 0.166776 +89.0024 0.822549 +89.0386 2.386469 +90.9989 0.146762 +92.0257 0.511278 +92.9795 1.899285 +92.9948 3.902562 +93.0136 6.025351 +94.0214 22.407414 +94.9951 6.782658 +95.0104 0.575319 +95.0293 0.799185 +95.0492 2.097204 +96.037 0.7494 +97.0108 0.770459 +98.0152 6.585667 +99.0042 12.597691 +99.023 2.62101 +100.0119 0.155101 +100.0182 0.149321 +101.0198 7.452005 +101.9936 0.195038 +102.0464 0.526142 +105.0136 2.276666 +105.0449 1.587797 +106.0025 0.664694 +106.9762 0.227912 +107.0292 2.65954 +108.003 0.685022 +108.0368 0.19215 +109.0106 0.155053 +109.045 1.107138 +110.016 0.111908 +112.0121 1.137694 +112.0319 0.38257 +112.9857 2.258889 +113.0197 1.038716 +113.0393 0.761701 +113.9935 0.189041 +114.0275 0.405543 +115.0013 0.616796 +115.0545 0.125107 +116.9949 1.234701 +117.0137 0.488944 +118.0026 0.705902 +119.0105 2.610582 +120.0181 0.175579 +123.0042 6.826708 +123.0354 1.333666 +124.012 0.139508 +124.0183 0.806388 +125.0199 31.44499 +125.9933 0.180415 +126.0466 0.482567 +127.0355 0.738115 +131.0298 0.549712 +132.0182 2.58842 +132.9919 0.447766 +133.045 0.21723 +134.0402 0.10132 +136.9674 0.118146 +136.9856 0.117027 +138.0278 0.220607 +141.0147 0.457785 +141.0259 1.519443 +143.0105 26.845263 +144.0181 0.380426 +145.0261 0.665569 +149.0205 0.125201 +151.0354 0.390785 +152.0622 0.104835 +156.9918 1.255723 +162.0282 0.182937 +175.0359 0.116503 + +# SampleName = 3-[(4-chlorobenzoyl)amino]propanoic acid +# InChI = InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) +# InChIKey = ZCGLNFAUVVHTQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04485999997427825 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0276 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100001001010000100100110010011100001100011001000011010101100001011101101111111011111000000000000000000000000000 +59.0139 16.87647 +71.0139 16.004645 +111.0008 24.527117 +154.0067 100 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022571999977571977 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +115.0554 1.212889 +124.9799 0.256391 +140.0507 3.481294 +152.0507 1.070894 +160.9567 2.174373 +164.0507 1.874641 +166.0663 100 +167.0505 0.327152 +168.0455 1.349749 +170.0613 0.312125 +176.0509 0.275041 +179.0378 2.259639 +184.0769 3.565082 +186.0561 0.386178 +192.0455 0.490726 +193.0533 6.095733 +194.0612 24.492977 +215.0145 5.459698 +228.0221 2.296516 +229.03 25.079501 +230.0378 10.202414 +266.0146 0.853653 + +# SampleName = Proquinazid +# InChI = InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 +# InChIKey = FLVBXVXXXMLMOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0482159999819487 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0408 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000001000000000100000000000000000000000000000000000001011010000101010010000110110001110111101101111110001110001011011000111101111001111111111111000000000000000000000000000 +50.0152 0.988329 +51.023 0.116016 +52.0182 1.520567 +52.0308 0.259336 +53.0022 1.638362 +53.9975 0.633427 +54.0339 0.27318 +54.0465 0.831842 +61.0074 12.876591 +62.0152 100 +63.0104 3.26606 +63.023 8.62995 +64.0182 1.664591 +64.0308 4.594985 +65.026 7.114136 +66.0101 10.182774 +67.0053 0.204468 +67.0417 0.210574 +68.0131 0.438266 +68.9972 0.312724 +69.9924 0.117587 +74.0151 0.440091 +75.0104 1.31444 +75.0229 0.252164 +76.0182 0.769214 +76.0307 0.374445 +77.0022 0.333512 +77.0134 0.13158 +77.026 0.2238 +78.0101 1.550026 +78.0339 0.68023 +79.0179 4.448266 +79.0417 2.533054 +80.0131 0.323159 +80.0257 0.108468 +81.0335 0.314756 +87.0104 1.170752 +88.0183 22.781659 +89.0261 42.476572 +90.0214 0.262124 +90.0339 2.398332 +91.0053 0.345605 +91.0417 4.336425 +92.0257 6.669813 +101.0262 0.717401 +105.0448 0.226562 +106.0289 0.240512 +107.0367 1.336199 +116.037 4.955701 +117.021 17.848394 +119.0367 0.352401 +135.0316 0.489047 +137.0473 0.275746 +140.9197 3.692134 +145.016 1.77051 +162.0424 0.105058 +164.9198 6.038799 +165.9149 0.199794 +177.0059 1.460863 +188.9197 1.640369 +189.9149 0.512998 +215.9308 14.53209 + +# SampleName = Trimipramine N-Oxide +# InChI = InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3 +# InChIKey = UNOPAPJVNIQNJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.2118 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001001000010011000010000110000001100000111001001000100100110110110010001001011001101101111001011010111111000000000000000000000000000 +58.065 0.715956 +71.0728 0.101597 +86.0964 1.947858 +100.1121 0.344833 +116.1069 71.975666 +193.0882 0.276773 +195.1038 0.231666 +208.1118 3.591023 +226.1226 0.401347 +249.1509 0.114356 +250.159 5.180425 +311.2117 100 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617200005441191 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 130 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +50.0152 11.572547 +51.0042 2.396691 +51.023 16.075725 +52.0183 2.460236 +52.0308 1.901496 +53.0023 12.583943 +53.0387 5.915801 +53.9975 1.613598 +54.0465 0.565787 +55.0179 2.523848 +57.0136 8.223462 +61.0073 6.616647 +62.0152 22.132117 +63.023 100 +64.0183 2.477489 +64.0308 4.920472 +65.0387 34.050839 +66.0465 2.809177 +66.9746 3.008507 +68.0057 0.484922 +68.9947 20.709551 +72.984 7.163073 +74.0152 46.173961 +75.0041 16.880088 +75.0104 11.723739 +75.023 25.592752 +76.0182 10.379667 +76.0308 2.290672 +77.0022 1.094302 +77.0386 3.137903 +78.034 0.519296 +78.0465 1.314374 +79.0179 5.309648 +79.0543 0.304756 +81.0135 5.084177 +81.0336 6.8705 +82.0088 0.412619 +83.0292 1.008038 +84.9652 7.743018 +84.984 2.084165 +86.0152 5.414811 +87.023 8.310055 +88.0121 0.553538 +88.0183 3.015684 +88.0308 1.005404 +89.0387 2.876016 +90.034 0.557489 +90.9746 3.969395 +91.0543 5.173075 +92.0257 1.082712 +92.9948 2.189394 +93.0136 0.290795 +94.0088 0.493812 +94.0215 0.33294 +94.0413 0.352168 +95.0493 5.108475 +96.0244 0.479983 +96.0444 1.044387 +96.9841 0.977747 +98.0152 2.604185 +98.9841 1.699467 +99.0042 5.740244 +99.023 1.85731 +99.9994 2.608005 +100.0182 1.370676 +101.0025 0.315687 +101.0198 2.461224 +101.0386 1.374429 +102.0465 5.767374 +103.0417 0.287898 +104.0131 0.414133 +105.0137 3.104319 +105.0449 2.77566 +106.0216 0.821879 +107.0294 2.02266 +108.0369 0.397539 +108.9653 10.179811 +109.9793 11.144322 +111.004 0.302978 +111.023 4.344282 +112.0121 0.518177 +112.0184 1.874168 +113.0387 6.482641 +114.034 2.10122 +117.0136 0.311867 +119.0105 2.687947 +119.0493 0.45147 +120.0372 1.077378 +120.0444 0.260965 +122.0153 2.43146 +122.9995 0.40037 +123.004 0.9223 +123.0104 1.525556 +123.0229 1.241872 +123.9994 1.068488 +124.0184 0.564799 +125.0199 2.387142 +126.015 1.201835 +127.0419 0.280523 +127.9898 0.974191 +128.0496 2.282177 +129.0448 3.15239 +130.04 0.308772 +131.0293 7.561139 +132.0368 0.341763 +132.9652 1.461088 +133.0449 0.28184 +135.0043 0.30818 +135.0318 0.344661 +136.0123 0.325433 +138.0112 1.009552 +138.034 1.078168 +139.0417 0.518703 +140.0497 1.686165 +144.0257 0.443371 +144.0445 0.34927 +147.0106 2.163514 +148.018 0.846112 +149.0198 1.452989 +149.0401 0.451536 +151.0356 4.856137 +156.0183 0.46813 +156.0241 0.288556 +158.0404 2.007778 +159.9762 0.35309 +162.0277 1.091799 +164.0314 0.36817 +168.0242 0.224221 +169.0261 1.641321 +176.0306 1.003231 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010475999999925989 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0512 +# NumPeaks = 178 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +50.0151 4.821255 +51.0041 1.775038 +51.023 2.294197 +53.0023 3.345468 +53.0386 2.096323 +53.9975 0.75131 +55.0179 0.283159 +57.0136 9.656029 +57.9873 0.687843 +58.995 1.179013 +59.0292 1.297701 +59.9665 3.727772 +61.0073 0.782214 +62.0151 3.795319 +62.97 2.595775 +62.99 13.48313 +63.023 40.788193 +65.0386 1.426544 +66.0464 2.00253 +67.018 0.203466 +67.9893 0.800033 +68.0057 1.127719 +68.9794 16.983054 +68.9947 4.304473 +69.0136 1.094259 +69.0335 2.770129 +70.0214 28.828477 +70.995 1.240216 +71.0292 2.903079 +74.0151 5.575907 +75.0041 14.994336 +75.0229 82.299064 +77.0021 1.662108 +77.0197 1.297253 +77.0386 2.213084 +78.0464 1.783309 +78.9849 1.999983 +79.0179 12.246582 +80.0257 1.079116 +80.0494 0.284119 +81.0136 3.628721 +81.0335 0.687651 +81.9872 1.933197 +82.0026 1.147975 +82.0213 2.401576 +83.0292 39.531636 +84.0029 0.764388 +84.0371 0.326976 +86.9701 0.230877 +87.023 0.718227 +87.9778 0.844299 +88.012 1.666039 +88.9856 0.899502 +89.0199 0.731135 +89.0386 5.278419 +90.0465 0.887076 +90.9991 2.785007 +92.0257 0.67301 +92.9795 1.150476 +92.9948 0.630567 +93.0136 2.152205 +94.0214 28.345816 +94.9951 61.760728 +95.0492 6.132315 +96.0029 1.671202 +96.037 2.655322 +97.0083 1.116196 +97.0109 5.029288 +97.0449 0.698969 +98.0151 2.570337 +99.0041 2.572993 +99.023 12.152956 +100.0121 2.221754 +101.0198 96.894754 +101.9934 0.968575 +102.0276 0.42815 +102.0466 0.229311 +103.0355 0.398265 +105.0137 0.186154 +105.0339 0.211172 +105.0448 3.1385 +106.0025 0.38784 +106.9762 0.949026 +107.0102 0.36442 +107.0292 2.175861 +108.0029 8.022992 +109.0449 39.532346 +110.0161 5.679928 +111.0243 1.415318 +112.012 4.209462 +112.032 18.298074 +112.9857 1.956978 +113.0198 11.990667 +113.0398 2.03144 +113.9935 12.942595 +114.0277 5.50931 +115.0014 18.174293 +115.0355 1.409107 +117.0143 0.204621 +118.0026 1.074015 +119.0105 19.494148 +119.0294 2.251438 +120.0182 35.9946 +121.0261 5.684128 +123.0047 0.693509 +123.0354 5.117293 +124.0122 2.387117 +124.0183 0.216109 +125.0199 100 +125.9934 1.387126 +127.0355 28.228 +128.0071 0.889602 +128.0269 2.010621 +128.0621 0.810353 +129.0144 4.348326 +130.0227 0.877012 +131.0304 2.054961 +132.0183 69.562034 +132.9921 2.327809 +133.0261 6.704883 +133.0452 0.763683 +134.0339 1.621284 +136.967 0.274008 +138.0276 0.292493 +139.0013 1.812892 +139.0355 0.202703 +139.0542 0.685055 +140.0495 0.355508 +141.0148 20.926666 +141.026 20.871477 +142.0228 2.791979 +143.0105 84.663301 +143.0303 9.672415 +143.9841 5.14179 +144.0183 34.448886 +144.9919 2.824512 +145.0261 22.272357 +145.9834 1.811973 +146.0333 0.201915 +147.0071 0.79354 +147.0252 0.224497 +147.0354 2.568729 +148.0133 0.263457 +149.021 2.664293 +151.0355 0.754733 +154.0655 0.240092 +156.992 19.345748 +158.034 0.272963 +159.0052 1.559878 +159.0253 1.886126 +160.0132 9.465028 +161.021 9.738712 +162.0289 35.234568 +162.9825 2.263557 +163.9903 21.794992 +164.9982 2.504155 +165.0265 0.247267 +169.026 0.388813 +172.0132 4.446908 +172.0244 5.728904 +173.021 0.403507 +173.0323 0.780562 +174.0164 9.143503 +174.9827 1.20227 +175.0367 0.21832 +175.9905 1.164641 +176.0082 12.794296 +177.0159 2.040636 +179.0138 0.840402 +189.0156 0.324045 +192.0269 1.256172 +194.0187 2.265257 +195.0266 2.65706 +195.9804 2.035208 +203.9855 0.239575 +204.0142 2.355802 +204.9933 1.82891 +219.9805 1.534779 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005827999927987548 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0256 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +66.999 57.750969 +71.014 14.97301 +73.0086 100 +74.0038 75.578741 +108.0218 25.566062 +109.0084 25.131326 +110.0037 51.747998 +123.0052 12.136362 +127.0191 53.925298 +136.0194 18.153824 + +# SampleName = Proquinazid +# InChI = InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 +# InChIKey = FLVBXVXXXMLMOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0482159999819487 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0408 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000001000000000100000000000000000000000000000000000001011010000101010010000110110001110111101101111110001110001011011000111101111001111111111111000000000000000000000000000 +119.0367 1.113497 +137.0473 0.406279 +145.0154 0.348626 +162.0425 6.32871 +186.079 0.211746 +215.9304 0.934313 +245.9414 0.650328 +270.9366 3.838765 +271.9205 52.71986 +288.947 100 +289.9304 0.287303 +303.9471 0.563932 +312.9826 0.256664 +330.9941 9.236533 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031132000060551945 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1272 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 2.408925 +79.9574 15.82992 +80.9651 1.212129 +95.0138 0.168745 +106.0424 0.613813 +119.0502 0.835423 +133.0658 0.106666 +155.9888 1.251302 +158.9756 0.138916 +170.0043 100 +171.0121 0.123731 +183.0121 18.53356 +184.0199 0.669049 +197.0277 2.381623 +201.9941 2.466577 +211.0435 0.63059 +225.0591 0.850233 +239.0748 0.367654 +245.1547 0.181097 +267.1063 0.138075 +283.1372 0.135705 +309.1166 1.347965 +327.1272 2.058509 + +# SampleName = Chlorcyclizine +# InChI = InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 +# InChIKey = WFNAKBGANONZEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002352000024075096 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1466 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000001000010100100010001100110101110010011000010011000101101101001011010111101000000000000000000000000000 +99.0917 0.520814 +165.0696 0.905623 +166.0778 1.348629 +193.0763 0.138793 +201.0465 100 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008960000059232698 +# MSLevel = MS2 +# IonizedPrecursorMass = 403.143 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +59.9853 5.365207 +67.0302 4.172788 +72.9932 100 +75.0089 57.535564 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031132000060551945 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1272 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 9.426001 +79.9574 53.731189 +80.9652 2.395112 +95.0139 0.453886 +106.0424 1.275916 +119.0502 8.455098 +121.0295 0.374598 +133.0659 0.78058 +155.9888 3.311169 +158.9757 0.21144 +170.0044 100 +183.0121 34.189484 +184.0198 0.344904 +197.0277 3.565134 +201.9942 2.5192 +211.0436 1.012679 +225.0594 0.816322 +239.0747 0.404327 + +# SampleName = Risperidone +# InChI = InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +# InChIKey = RAPZEAPATHNIPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019676000022172957 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.2191 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000001000010011000010001111010010111000010101111111001011011100011111110110111000010011000111101101011111011111111000000000000000000000000000 +55.0541 0.118616 +69.0334 0.164094 +82.0648 0.207925 +110.06 0.5939 +148.1119 0.133054 +163.1227 0.205609 +191.1177 100 +411.2195 0.314396 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031132000060551945 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1272 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 8.886844 +79.9574 100 +80.9651 2.019426 +91.0553 0.153924 +93.0346 0.663443 +95.0139 0.357105 +106.0424 0.156153 +119.0502 14.74623 +132.0581 0.158715 +133.0659 0.656253 +155.9888 1.461888 +158.9758 0.153757 +170.0044 8.022987 +183.0121 7.734311 +195.012 0.327223 +197.028 0.389573 +201.9937 0.16268 + +# SampleName = Proquinazid +# InChI = InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 +# InChIKey = FLVBXVXXXMLMOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0482159999819487 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0408 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000001000000000100000000000000000000000000000000000001011010000101010010000110110001110111101101111110001110001011011000111101111001111111111111000000000000000000000000000 +50.0152 1.202891 +51.023 0.267192 +52.0182 2.397615 +52.0308 0.274147 +53.0023 1.856064 +53.9975 0.921881 +54.0464 0.431544 +61.0073 25.703621 +62.0151 100 +63.0104 5.407743 +63.023 13.392629 +64.0182 1.977909 +64.0308 4.071849 +65.026 4.78649 +66.0101 4.76547 +68.9972 0.200925 +69.9924 0.117735 +74.0151 0.637501 +75.0104 2.139992 +75.023 0.625688 +76.0182 0.694388 +76.0308 0.197374 +77.0021 0.696612 +77.0135 0.339241 +77.026 0.10059 +78.0101 2.347506 +78.0339 0.410336 +79.0179 5.209503 +79.0417 0.935069 +80.0131 0.52173 +81.0336 0.12077 +87.0104 2.086039 +88.0182 25.71014 +89.026 16.056242 +90.0214 0.115902 +90.034 1.442409 +91.0053 0.10023 +91.0417 1.429165 +92.0257 2.254103 +101.0261 0.26488 +104.013 0.110995 +105.0449 0.249259 +107.0367 0.392366 +116.037 1.107156 +117.021 3.460233 +140.9197 2.285269 +164.9198 2.808413 +188.9197 0.549883 +189.9149 0.265988 +215.9308 2.175449 + +# SampleName = Haloperidol +# InChI = InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 +# InChIKey = LNEPOXFFQSENCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.010875999976178718 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.1474 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010001000000001000000000111001000000110100110010001100000100110011111001010011100011101101011111111011111000000000000000000000000000 +56.0495 0.275167 +75.0226 0.120997 +95.0289 0.493353 +109.0448 0.560368 +113.0397 0.118828 +123.0241 60.643905 +135.0604 0.279521 +147.0603 0.319357 +163.0554 0.752069 +165.0711 100 +194.0733 0.658112 +194.0977 0.436144 +196.0888 0.206025 +206.0977 1.530675 +358.1371 2.522453 +376.1478 0.377034 + +# SampleName = Memantine +# InChI = InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 +# InChIKey = BUGYDGFZZOZRHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1747 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011001001100100000010000010000100000000000100111100011010110101000000000000000000000000000 +55.0542 0.13946 +93.0695 0.171687 +107.0853 1.401931 +163.1481 100 +180.1747 58.464738 + +# SampleName = Venlafaxine N-Oxide +# InChI = InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = LASJEFFANGIOGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001001000010010000000000110001101100100101010000000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +58.0651 0.312441 +62.06 1.141291 +78.0461 0.192744 +79.0542 0.123393 +81.0699 0.849082 +91.0543 0.258543 +99.0804 2.13359 +105.0696 0.119461 +107.0856 0.208629 +121.0647 100 +122.0683 0.112851 +135.0804 2.58562 +147.0804 1.605284 +147.1041 0.329942 +151.0753 0.154442 +159.0804 0.532161 +163.0991 1.084658 +173.0961 0.695875 +178.1226 3.541255 +215.143 1.312519 +294.2064 0.264537 + +# SampleName = Venlafaxine N-Oxide +# InChI = InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = LASJEFFANGIOGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001001000010010000000000110001101100100101010000000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +58.0651 0.194132 +62.06 1.800248 +81.0697 0.131953 +99.0804 1.000797 +121.0647 100 +122.0682 0.135348 +135.0804 1.901728 +147.0804 0.695696 +151.0755 0.117257 +159.0805 0.168054 +163.099 0.138944 +173.0959 0.214907 +178.1226 7.713844 +215.143 6.445502 +233.1536 2.851 +276.1959 0.640077 +294.2063 20.848019 + +# SampleName = 4-chloro-N-methylaniline +# InChI = InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 +# InChIKey = XCEYKKJMLOFDSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0029359999871303444 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0418 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0383 0.127227 +107.0728 3.199992 +126.0104 0.109034 +127.0182 68.541987 +142.0417 100 + +# SampleName = 4-chloro-N-methylaniline +# InChI = InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 +# InChIKey = XCEYKKJMLOFDSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0029359999871303444 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0418 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +106.065 0.100582 +107.0728 3.501207 +127.0182 100 +142.0417 55.738048 + +# SampleName = 2,3,4,6-Tetrachlorophenol +# InChI = InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H +# InChIKey = VGVRPFIJEJYOFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.96000006680697E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.8787 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +228.8787 100 + +# SampleName = Trimipramine N-Oxide +# InChI = InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3 +# InChIKey = UNOPAPJVNIQNJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.2118 +# NumPeaks = 121 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001001000010011000010000110000001100000111001001000100100110110110010001001011001101101111001011010111111000000000000000000000000000 +50.0151 5.647978 +51.0229 4.69244 +53.0022 1.524845 +53.0386 3.791241 +55.0178 0.268456 +55.0542 0.199214 +56.0495 38.786678 +58.0651 9.806523 +60.0444 1.37053 +61.0073 1.098754 +62.0151 4.500364 +63.0229 21.743011 +64.0307 3.955793 +65.0386 26.113157 +66.0464 0.938249 +67.0416 0.251119 +67.9893 0.20073 +68.0494 0.828029 +70.0651 3.882351 +71.0729 4.493549 +74.015 2.461566 +75.0229 7.638769 +76.0307 1.290033 +77.0385 6.905927 +78.0338 0.713498 +78.0464 2.193968 +79.0542 0.870964 +81.0334 0.175766 +84.0808 0.275926 +87.0229 1.899735 +88.0307 1.303607 +89.0386 74.579353 +90.0464 9.232901 +91.0542 14.271584 +94.0411 0.144375 +95.0491 11.832208 +101.0386 2.425043 +102.0464 5.964184 +103.0542 3.035881 +104.0494 0.208393 +105.0447 8.365512 +106.0652 0.344254 +113.0385 6.23518 +114.034 1.003909 +114.0464 1.348565 +115.0542 41.88905 +116.0494 3.611195 +116.0622 0.3338 +117.0572 4.491551 +119.0492 1.963199 +125.0386 1.071562 +126.0464 6.632143 +127.0417 0.806039 +127.0542 1.576288 +128.0494 10.112672 +128.062 5.636649 +129.0447 6.853668 +129.0572 0.683673 +130.0651 1.973342 +132.0568 0.607432 +134.0601 0.192384 +137.0385 0.806802 +138.0464 1.954334 +139.0542 62.835932 +140.0495 25.75219 +140.0618 5.686195 +141.0573 1.251497 +141.0696 1.023507 +142.0652 0.651811 +143.0733 0.280253 +145.0649 0.946302 +146.06 2.176348 +149.0386 0.301356 +150.0464 10.030032 +151.0542 2.871313 +152.0496 1.118543 +152.062 21.066984 +153.0573 2.739934 +153.0702 0.225928 +154.0651 1.394173 +155.0604 2.316281 +162.0465 1.329056 +163.0542 49.546679 +164.0501 5.892076 +164.062 32.819542 +165.0699 86.940525 +166.0651 25.870063 +167.0729 11.211186 +168.057 14.120261 +169.0648 10.696214 +170.0602 1.504374 +176.0621 11.324546 +177.0574 8.395996 +177.0695 3.786359 +178.0653 6.360696 +178.0775 8.019751 +179.0605 3.319103 +179.0728 2.657974 +180.0806 1.9079 +183.068 0.671089 +183.0808 0.186991 +184.0757 0.587319 +188.0499 1.036371 +189.0572 4.493628 +189.0699 3.858209 +190.0651 74.713315 +191.0729 100 +192.0807 13.138276 +193.0886 1.969819 +194.06 2.196266 +196.0518 4.166783 +202.0655 1.241942 +202.0776 0.353279 +203.0728 3.046833 +204.0809 12.143383 +205.0888 0.193354 +206.0968 0.227162 +215.0729 1.557995 +216.0808 7.226499 +217.0886 5.734451 +230.0968 0.168624 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02816799991478547 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.9782 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +58.0286 0.296962 +141.0771 4.477571 +167.0563 100 +324.9027 3.341374 +475.9519 2.125973 + +# SampleName = Clarithromycin N-Oxide +# InChI = InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = KDRPFIWYMNONLJ-KCBOHYOISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01811199990697787 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.4791 +# NumPeaks = 177 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000001001000001001000011010000000000110011101110110011000001001101110011011101100011100110111010110111010111111110111000000000000000000000000000 +53.9975 0.71856 +55.0179 3.611766 +55.0543 52.310439 +56.0495 3.180321 +57.0335 12.021036 +57.0573 0.774871 +57.0699 5.442858 +58.0651 8.665596 +59.0491 2.949314 +60.0444 1.325154 +61.0284 0.381687 +62.06 2.397025 +65.0386 10.269433 +66.0463 0.233572 +67.0542 74.828273 +67.9892 0.402274 +68.0494 0.783774 +69.0335 9.392235 +69.0699 25.328772 +70.0651 11.399727 +71.0127 0.619207 +71.0491 3.680126 +71.0729 2.89039 +72.0444 3.979236 +72.0808 6.071385 +73.0284 0.40133 +73.0521 0.911683 +73.0648 2.113787 +74.0362 0.115929 +74.06 0.876596 +75.0439 0.189366 +77.0385 2.074097 +78.0086 0.179776 +78.0464 0.239637 +79.0542 31.836869 +80.062 1.000471 +81.0699 28.616562 +82.0651 1.291749 +83.0127 4.347188 +83.0491 74.818947 +84.0808 15.810619 +85.0284 6.156903 +85.0648 3.789311 +86.06 3.642846 +87.0441 0.398108 +87.0678 0.875763 +87.0803 0.119098 +88.0757 2.995439 +91.0543 27.053653 +92.062 0.402898 +93.0699 17.528583 +94.0653 0.242983 +94.0778 0.70573 +95.0492 16.309363 +95.0855 21.698118 +96.057 0.126323 +96.0808 0.16112 +97.0285 0.59725 +97.0648 7.325831 +98.0601 1.004522 +98.0964 5.358523 +99.0806 0.567573 +100.0756 0.623771 +100.112 3.144763 +101.0234 0.13733 +101.0597 1.040065 +102.0914 0.225617 +103.0542 6.262303 +104.0621 0.597661 +105.0448 3.317805 +105.0699 36.294761 +106.0777 1.774167 +107.0492 2.155679 +107.0855 10.841108 +108.0569 3.012962 +108.0933 0.187752 +109.0648 23.112113 +109.1012 11.791211 +110.0725 0.201251 +111.044 0.992292 +111.0805 2.091018 +113.0597 2.299601 +113.0961 0.218672 +114.0914 0.873888 +115.0542 1.622264 +116.0621 0.924412 +116.0705 0.132782 +117.0699 4.101556 +118.0777 0.459366 +119.0604 1.260043 +119.0856 21.537477 +120.0934 0.553089 +121.0648 2.339699 +121.1012 14.932061 +122.0727 2.701116 +123.0804 100 +124.0884 0.488831 +125.0597 1.307498 +125.0962 2.074294 +127.0753 0.511256 +128.062 1.664454 +128.1071 0.203378 +129.0698 3.2288 +130.0778 1.511916 +131.0855 3.067835 +132.0654 0.172394 +132.0934 0.222756 +133.0651 0.713543 +133.076 2.025539 +133.1012 3.541903 +134.1091 0.209372 +135.0804 3.098088 +135.1167 1.0335 +136.0884 1.708961 +137.0961 7.675596 +138.0676 0.223877 +139.0754 0.388699 +139.1119 0.173636 +140.1071 0.618593 +141.0699 1.196314 +142.0777 2.799688 +143.0856 2.492817 +144.0934 1.794151 +145.0648 1.013025 +145.1013 2.712247 +146.0728 0.346421 +147.0805 1.313228 +147.1168 2.234463 +148.0882 0.187704 +149.0962 1.638093 +149.1326 0.449658 +150.1041 0.157692 +151.0754 0.606499 +151.1116 0.722266 +152.0831 0.381656 +153.0703 0.17866 +153.0908 0.136991 +155.0603 0.121263 +155.0855 1.00089 +156.0934 1.112019 +157.1012 2.786596 +158.1089 1.031283 +159.0803 0.716848 +159.117 1.079936 +160.0881 0.733947 +161.0962 1.526701 +162.104 0.138179 +163.0755 0.203878 +163.1116 2.105853 +164.1196 0.14201 +165.0699 0.225779 +165.091 0.176813 +165.1273 0.17577 +167.0856 0.231183 +168.0936 0.118678 +169.1012 0.551743 +170.109 0.435454 +171.0799 0.12955 +171.1166 0.726568 +172.0881 0.217935 +172.1249 0.461921 +173.0961 0.585544 +173.132 0.192247 +175.1119 1.102326 +177.1274 0.72389 +179.1073 0.120772 +181.1013 0.389402 +182.1088 0.112813 +183.1164 0.345271 +185.0959 0.187589 +185.1321 0.133452 +186.1038 0.125698 +187.1116 0.208378 +189.0904 0.140673 +195.1168 0.445204 +197.133 0.117145 +200.1194 0.135379 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03403599993134776 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1599 +# NumPeaks = 162 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +63.9625 18.867433 +64.9703 0.468138 +66.035 0.243245 +70.0663 0.996788 +72.0092 2.733739 +79.9574 2.122016 +80.9652 0.391284 +81.022 0.419657 +82.0298 0.184894 +90.0349 0.199728 +90.986 0.185527 +92.0506 3.181307 +93.0016 14.790838 +94.0299 0.650674 +107.0376 5.482472 +108.0455 0.409627 +110.0248 0.524819 +120.0455 1.41068 +122.0248 2.148578 +122.0612 19.859324 +123.0327 0.105351 +123.0564 0.21925 +134.0248 0.774434 +134.0613 0.287981 +135.0324 0.368421 +136.0406 0.184951 +137.0482 0.396398 +138.0197 0.309494 +139.0095 0.20019 +141.0018 0.196331 +143.0615 0.888343 +145.041 0.112805 +147.0565 0.207946 +148.0404 1.376183 +148.077 0.466147 +150.0434 0.450663 +151.0513 1.972808 +151.0877 0.109672 +152.0354 1.738753 +155.0048 2.481539 +156.0127 35.677003 +158.028 0.182149 +159.0565 0.261617 +161.0357 0.182432 +162.056 0.213692 +163.0512 0.268043 +164.0353 0.494775 +164.0591 0.542294 +165.067 1.966647 +166.0508 0.531679 +170.9996 1.343016 +171.0566 0.376602 +172.0643 0.311702 +173.0719 0.106407 +175.0514 0.261834 +177.0672 0.690342 +179.0462 0.361495 +180.0666 0.438548 +184.0438 100 +185.0153 0.408202 +185.072 0.40857 +186.0231 88.614947 +189.0668 0.71362 +190.0748 3.681848 +191.0826 1.857606 +193.0621 0.329073 +197.9866 0.299464 +198.0231 0.826397 +199.0874 0.105219 +200.0022 0.328139 +200.0387 0.338273 +202.075 0.182753 +203.0827 2.899252 +204.0904 1.595112 +205.0983 0.195387 +210.0106 0.394973 +211.0181 0.239669 +212.0024 0.952581 +212.0388 3.381705 +214.0544 10.722557 +216.0905 0.174713 +217.0622 0.293142 +217.0982 1.137023 +218.1065 0.36843 +219.0777 0.223364 +224.0262 0.199869 +226.018 0.291349 +226.0544 1.525495 +227.0622 0.619271 +228.0335 0.984625 +229.029 0.438925 +229.0405 0.136423 +230.0937 0.785256 +231.0773 0.23346 +231.1013 0.682085 +231.114 0.796768 +232.1095 0.11054 +233.0934 0.461609 +235.0184 0.459174 +236.0264 0.204285 +236.0804 0.322987 +237.034 0.209248 +239.0495 0.715932 +240.0336 3.321523 +240.07 1.571277 +241.0291 0.629981 +241.0416 0.819508 +242.13 0.286235 +243.0447 0.26842 +244.0285 0.491114 +246.0884 0.305493 +246.1248 1.090891 +248.1041 1.772892 +249.0336 0.376932 +251.0497 1.315473 +253.0284 0.326592 +253.0653 0.260107 +254.0857 0.353201 +255.0445 1.600453 +257.0604 0.104454 +259.052 0.343765 +259.1325 0.767687 +260.1403 0.671074 +262.1196 0.598635 +264.0576 0.287433 +264.0992 0.190896 +264.1358 0.442454 +265.0653 0.480877 +267.0443 0.494615 +268.052 0.451692 +269.0603 1.900624 +274.1198 0.206182 +274.1561 1.278409 +276.135 0.265467 +277.0653 0.50757 +277.1433 1.809286 +278.0605 0.270949 +281.0602 1.058923 +281.0954 0.139659 +282.068 2.828031 +283.076 0.195406 +287.0832 0.228242 +288.0419 0.453862 +291.159 0.190414 +292.1306 0.18062 +292.1659 0.390132 +293.1379 0.214155 +295.0759 2.164921 +296.0835 1.045637 +309.0915 2.77086 +310.0867 0.513213 +322.0872 0.358862 +323.0931 0.105351 +324.1024 0.530075 +327.0901 0.187791 +328.0974 4.21649 +338.1183 0.885767 +340.0976 0.624452 +352.1341 0.770555 +355.1204 0.112248 +356.1286 3.100773 +384.1599 0.232479 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03403599993134776 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1599 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +50.0036 12.037059 +56.9804 0.144371 +63.9625 100 +64.9703 1.082142 +65.0033 1.112082 +65.0397 1.610406 +65.9986 6.899137 +66.0349 1.264241 +67.019 0.131737 +68.0143 0.27372 +74.0039 0.154582 +76.0194 1.290373 +78.0351 0.462984 +80.027 0.486659 +88.0193 3.807571 +89.0272 0.263474 +90.0349 5.138511 +91.019 0.242118 +92.0142 1.966954 +92.0506 3.028259 +93.0346 0.555401 +94.03 0.241045 +104.0143 0.722339 +105.0221 1.420242 +106.0299 0.203871 +107.0378 0.907934 +115.0302 0.233049 +117.046 0.169777 +118.0299 3.339118 +120.0455 1.771287 +122.0249 0.155759 +133.0409 0.210586 +144.0452 0.106712 +146.0247 0.248625 + +# SampleName = N-Nitrosopiperazine (NPAZ) +# InChI = InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2 +# InChIKey = CVTIZMOISGMZRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0818 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000110100010000100100010101010000001100001111110100011100100011000100001101101011010010111000000000000000000000000000 +56.0495 40.738283 +57.0447 2.044323 +57.0573 6.13627 +58.0651 7.821865 +68.0495 0.327019 +70.0652 3.639776 +72.0444 0.23521 +74.06 0.255286 +85.076 100 +86.0838 12.900876 +88.0757 1.419046 +116.0818 1.869854 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005827999927987548 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0256 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +66.9989 7.924028 +71.014 8.632482 +73.0086 22.699325 +74.0038 9.831958 +108.0218 100 +109.0085 10.3129 +110.0037 10.255303 +123.0054 17.907181 +127.019 49.825046 +136.0194 43.700952 +156.0258 19.01594 +170.0224 42.969459 +175.972 5.921062 +195.9786 23.668409 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005827999927987548 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0256 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +66.999 48.941004 +73.0085 100 +74.0038 64.915558 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031259999957455875 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0959 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 5.125508 +65.0397 0.169783 +79.9574 100 +80.9651 1.150421 +91.0553 0.181137 +93.0346 1.015134 +117.0348 0.238702 +119.0503 1.285559 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026279999985945324 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0958 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +234.0697 9.944738 +266.0958 100 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031259999957455875 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0959 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +79.9574 2.439312 +80.9652 0.140734 +170.0044 15.088214 +183.0119 0.585119 +184.0201 0.165372 +201.9942 0.234674 +217.1235 0.353508 +235.1339 0.275762 +255.1058 0.191157 +281.0853 4.782208 +299.0958 100 + +# SampleName = Trimipramine N-Oxide +# InChI = InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3 +# InChIKey = UNOPAPJVNIQNJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.2118 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001001000010011000010000110000001100000111001001000100100110110110010001001011001101101111001011010111111000000000000000000000000000 +55.0542 1.555201 +56.0495 3.657632 +58.0651 11.483992 +60.0444 1.408662 +70.0651 1.581389 +71.0729 21.750695 +79.0542 0.241273 +84.0807 4.161422 +85.0886 1.372775 +86.0964 35.841956 +91.0542 2.414626 +98.0964 0.733333 +99.1043 0.299667 +100.1121 0.142952 +103.0542 0.291663 +105.0699 0.838932 +106.0651 0.528621 +115.0542 0.490099 +116.107 4.690627 +117.0573 0.357518 +117.0699 0.144771 +118.0651 0.488837 +120.0808 0.114354 +129.0698 0.224625 +130.0651 1.164136 +131.0731 0.109387 +131.0855 0.129726 +132.0809 0.119126 +143.073 0.247292 +144.0809 0.610999 +157.0887 0.108759 +158.0962 0.307445 +165.0696 0.556123 +166.0777 0.753586 +167.0729 1.08443 +172.1122 0.141299 +178.0775 0.777764 +179.0729 0.10944 +179.0858 0.359478 +180.0808 3.240706 +181.1009 0.155472 +190.0777 0.123624 +191.0727 0.146502 +191.0858 0.27972 +192.0807 2.849867 +193.0886 100 +194.0964 3.253576 +195.1042 2.960855 +204.0806 0.329908 +205.0883 0.351933 +206.0964 2.563541 +207.1042 1.760952 +208.1121 38.317052 +218.0962 0.462413 +219.1043 0.604924 +220.1122 1.53361 +221.1198 0.152262 +232.1123 0.247845 +233.1199 0.117945 +234.1277 4.846353 +235.1355 0.166635 +248.1434 1.286839 +250.1592 0.207554 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022571999977571977 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +152.0511 0.904964 +160.9567 1.354532 +166.0663 100 +167.0504 0.26341 +168.0455 1.674035 +170.0612 1.325805 +176.0502 0.358413 +179.0376 0.991331 +184.0768 11.47785 +186.0562 0.424222 +193.0535 3.959882 +194.0612 68.933851 +215.0145 14.730877 +228.0225 2.59687 +229.0301 50.730309 +230.0379 79.96287 +238.0512 0.276102 +266.0146 40.102814 + +# SampleName = 2,3,4,6-Tetrachlorophenol +# InChI = InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H +# InChIKey = VGVRPFIJEJYOFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.96000006680697E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.8787 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +164.9069 22.297616 +192.9023 100 +228.8788 93.61851 + +# SampleName = Haloperidol +# InChI = InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 +# InChIKey = LNEPOXFFQSENCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.010875999976178718 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.1474 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010001000000001000000000111001000000110100110010001100000100110011111001010011100011101101011111111011111000000000000000000000000000 +50.0151 1.252216 +51.0229 0.769716 +53.0022 1.654075 +55.0178 0.24901 +57.0135 0.125405 +65.0385 0.425911 +69.0134 0.289734 +71.0291 6.901917 +73.0084 0.415871 +74.0151 4.944522 +75.0229 36.076911 +79.0178 2.296608 +83.0291 0.481033 +89.0386 0.211757 +93.0335 1.833211 +95.0292 14.203716 +97.0448 0.139729 +99.0241 1.335869 +102.0464 0.199034 +109.0449 1.52443 +111.0441 0.969659 +112.032 0.282351 +113.0397 48.305239 +115.0543 0.641264 +123.0242 47.894344 +123.0352 100 +124.0324 0.791072 +125.0155 0.267888 +128.0619 0.284495 +129.0447 0.181928 +129.0699 0.18331 +133.0447 0.177066 +146.0526 0.502607 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020739999968100165 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1104 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.0151 0.953608 +51.0229 1.832754 +53.0022 0.966773 +53.0386 13.290386 +53.9976 0.147959 +55.0179 2.93368 +55.0543 3.818803 +57.0699 1.542567 +58.995 0.180511 +59.0492 0.281628 +63.0229 0.148163 +65.0386 1.932734 +66.0464 0.510506 +67.0543 1.437311 +68.9793 0.14928 +69.0698 0.647858 +71.0855 0.220288 +77.0385 9.489169 +78.0464 20.419907 +79.0542 31.218426 +81.0335 2.512851 +81.0699 1.025544 +83.0491 0.126644 +89.0386 1.610801 +90.0464 2.253719 +91.0543 33.221063 +93.0699 1.284568 +94.0413 0.824646 +95.0492 54.284541 +97.0108 1.090511 +102.0464 1.495629 +103.0542 38.221935 +104.0621 80.04128 +105.0448 30.337098 +105.0699 4.948422 +107.0491 100 +109.0107 2.965255 +109.0648 0.163102 +111.0263 1.643 +115.0543 17.309594 +116.0621 9.662827 +117.0699 27.94132 +118.0413 0.223979 +118.0777 2.873573 +119.0491 0.202155 +119.0851 0.133629 +120.057 0.650392 +121.0106 0.29471 +121.0649 2.199932 +123.0265 0.141591 +125.0056 0.619786 +128.0621 3.046394 +129.0699 6.961519 +130.0778 1.476211 +131.0494 1.186725 +131.0604 2.066695 +131.0856 6.035115 +132.057 0.539223 +133.0647 0.680538 +134.0185 4.180825 +135.0263 0.874835 +137.0055 0.520926 +139.0212 0.172297 +141.0699 1.611829 +142.078 0.692226 +143.0606 0.143216 +143.0857 1.117991 +144.0939 0.119126 +145.0647 0.218503 +145.101 0.197531 +147.0262 1.489997 +148.0342 0.1871 +151.0213 0.240715 +151.9927 0.163347 +152.0617 0.187608 +153.0699 0.856942 +154.0779 0.20067 +155.0604 0.139109 +155.0855 0.68589 +159.0914 0.456807 +165.0695 0.204977 +167.0159 0.275884 +167.0855 0.569261 +171.0111 19.273223 +171.026 1.201103 +184.0345 0.23108 +185.042 0.585821 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020867999921847513 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1417 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.0151 0.891557 +51.0229 2.245112 +52.0307 0.243601 +53.0022 2.16833 +53.0386 15.999934 +53.9974 0.549115 +55.0179 2.851901 +55.0543 5.682618 +57.0699 21.678038 +58.9949 0.357995 +63.023 0.256616 +65.0386 3.400155 +66.0464 0.362037 +67.0542 6.434196 +67.9892 0.380505 +69.0334 0.926826 +69.0699 1.061402 +71.0855 0.230636 +77.0385 10.968015 +78.0464 20.224824 +79.0542 35.069333 +81.0336 1.538137 +81.0698 2.19244 +89.0386 1.342601 +90.0465 3.053397 +91.0543 53.90311 +93.0698 1.933708 +94.0414 1.17562 +95.0492 59.541923 +97.0108 3.091333 +102.0464 2.250741 +103.0543 49.510498 +104.0621 96.652305 +105.0448 29.606093 +105.07 9.779571 +107.0492 100 +108.0029 0.227173 +109.0107 9.354323 +111.0262 2.350766 +115.0543 24.883574 +116.0621 12.642603 +117.0699 41.488286 +118.0413 0.347309 +118.0777 3.156413 +119.0493 0.261081 +120.057 1.340576 +121.0108 1.58568 +121.0649 3.078685 +122.0188 0.27557 +123.0264 1.12335 +125.0057 1.955794 +128.0621 8.304208 +129.0699 20.809794 +130.0778 6.576214 +131.0493 1.357054 +131.0604 2.785234 +131.0856 8.889319 +132.057 0.412318 +133.0649 1.093194 +134.0185 8.538455 +135.0263 3.322957 +137.0057 2.060602 +139.0213 0.407944 +141.07 3.120932 +142.0777 0.914454 +143.0856 2.375907 +145.0649 0.475063 +145.1013 2.113584 +147.0263 4.352828 +147.0805 0.30337 +148.0341 2.450502 +149.0416 0.38401 +150.0139 0.440802 +151.0214 0.467332 +153.001 0.226277 +153.0699 0.313901 +154.078 0.517732 +155.0605 0.994939 +155.0856 0.366298 +159.0918 0.435123 +161.042 0.210222 +167.0163 1.1568 +171.0111 27.755628 +171.0261 1.811682 +185.0269 0.296661 +185.0421 0.334612 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020739999968100165 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1104 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.015 0.189452 +51.0229 0.758132 +53.0022 0.788783 +53.0386 5.587199 +53.9975 0.146711 +55.0178 1.296895 +55.0542 3.652783 +57.0699 2.886268 +58.9951 0.132824 +59.0492 0.737332 +63.0228 0.152182 +65.0385 0.68049 +67.0542 1.23506 +69.0698 0.819409 +71.0855 1.609 +77.0385 3.800402 +78.0464 5.798967 +79.0542 20.53083 +81.0335 0.645778 +81.0699 1.45097 +89.0387 0.153385 +90.0464 0.638941 +91.0543 20.638511 +93.0699 1.955858 +94.0413 0.49854 +95.0492 20.014861 +97.0107 0.833637 +97.065 0.226756 +102.0464 0.591447 +103.0543 33.562998 +104.0621 83.57288 +105.0448 10.228898 +105.0699 6.067839 +107.0491 100 +109.0107 2.882163 +111.0263 4.059192 +115.0543 8.271106 +116.0621 8.103357 +117.0699 24.179954 +118.0413 0.538196 +118.0777 5.551985 +119.0492 0.599069 +120.057 0.505979 +121.0648 4.874248 +123.0263 0.830878 +125.0057 1.219273 +128.062 1.28717 +129.0699 4.864288 +130.0778 2.925907 +131.0492 0.568822 +131.0604 6.258389 +131.0856 10.730058 +132.0571 1.34407 +132.0937 0.127465 +133.0649 1.096199 +134.0185 3.821722 +135.0263 2.11783 +135.0803 0.161055 +137.0056 1.469541 +139.0211 1.098377 +141.0698 1.322873 +142.0777 0.925765 +143.0855 2.042583 +144.0571 0.439417 +144.0935 0.176913 +145.0648 0.665477 +145.076 0.708959 +145.1012 0.726122 +146.0725 0.201063 +147.0263 1.225461 +147.0804 0.125219 +148.0341 0.678434 +148.0517 0.120023 +149.042 0.59337 +149.0957 0.184624 +150.0137 0.387886 +151.0213 1.678885 +151.9928 0.197703 +153.0006 0.44986 +153.0701 0.700966 +154.0778 0.15732 +155.0855 0.771065 +157.1012 0.199555 +159.0916 1.127981 +161.042 0.185558 +165.0369 0.181484 +165.0701 0.164011 +167.0162 2.551549 +167.0854 0.697762 +168.0931 0.132671 +171.0111 60.403351 +181.0315 0.149647 +185.0268 3.110496 +185.0419 0.498629 +186.0502 0.124597 + +# SampleName = N-Desmethyltramadol +# InChI = InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 +# InChIKey = VUMQHLSPUAFKKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000100010001101000100100010001000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +121.0648 1.135769 +189.1275 18.278008 +201.1273 2.061818 +232.1698 18.838445 +250.1803 100 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022572000034415396 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +230.0376 0.38253 +266.0144 100 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020739999968100165 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1104 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.0151 36.585937 +51.023 100 +52.0308 3.69815 +53.0022 4.34592 +53.0386 20.580055 +53.9975 1.203846 +55.0179 6.920322 +62.0151 4.281293 +63.0229 26.940255 +64.0307 3.067955 +65.0022 1.763636 +65.0386 30.067765 +66.0464 0.369496 +67.0179 0.277022 +67.0543 0.531322 +68.9793 0.58558 +74.0151 1.350825 +75.0229 3.057045 +76.0308 1.628892 +77.0385 29.732589 +78.0464 28.070089 +79.0178 0.275439 +79.0542 1.712496 +81.0335 4.046814 +89.0386 38.569552 +90.0464 2.247159 +91.0543 31.829784 +94.0414 1.054429 +95.0492 55.251389 +102.0464 3.979625 +103.0542 13.255254 +105.0448 29.459189 +107.0492 1.05307 +115.0543 32.477471 +116.062 0.523207 +117.07 0.889047 +121.0107 0.37001 +127.0543 1.156619 +128.0621 4.621857 +131.0491 0.226065 +134.0182 0.271866 +145.0648 0.263676 +152.0621 0.349393 +155.0602 0.948377 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010475999999925989 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0512 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +53.0022 0.155756 +62.9899 1.420737 +69.0335 2.491839 +78.9848 0.367395 +83.0292 0.133133 +97.0106 0.14126 +101.0198 1.089482 +108.0028 0.474635 +109.0449 4.447844 +110.0161 0.520082 +112.0319 0.199919 +115.0013 1.054631 +115.0354 0.188096 +120.0182 1.022946 +121.026 0.416324 +127.0355 1.611198 +129.0146 1.280136 +132.0182 5.841078 +133.026 1.706899 +139.0013 0.195623 +139.0355 0.534273 +141.0147 2.78567 +143.0304 0.180191 +144.0179 0.369375 +144.9919 1.04545 +145.026 0.482433 +146.0174 0.270792 +147.0075 0.572087 +147.0353 0.397784 +147.0417 0.187771 +148.013 0.292478 +149.021 8.151212 +156.992 3.840207 +159.0418 7.059125 +160.0132 8.196028 +161.021 4.228744 +162.0287 0.318799 +163.9903 1.21838 +164.9982 8.680496 +166.0237 1.764515 +167.0314 0.694179 +172.0131 4.41465 +173.021 1.57941 +174.0289 0.152502 +175.0367 2.437966 +175.9904 0.164721 +176.0082 0.117889 +176.9982 7.992277 +177.0158 4.639766 +178.0238 1.440225 +179.0138 2.145037 +188.008 1.276406 +189.0159 19.838125 +192.9932 10.779871 +195.0086 0.294254 +195.9804 0.127341 +203.0319 0.196386 +203.9853 0.364178 +204.9932 0.336549 +206.0187 5.582757 +219.0087 0.103698 +219.9803 35.210351 +220.988 18.529107 +250.9985 100 +283.0249 0.710347 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020867999921847513 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1417 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.0152 37.744668 +51.023 100 +52.0308 4.837662 +53.0022 9.063067 +53.0386 26.307384 +53.9974 1.562507 +55.0179 7.464167 +55.0544 0.480354 +62.0151 5.35619 +63.023 32.442836 +64.0308 4.556502 +65.0386 47.018421 +66.0464 0.782226 +67.0542 0.825051 +68.9794 3.647949 +74.0151 2.210368 +75.0229 5.032301 +76.0307 2.592791 +77.0386 35.336411 +78.0464 40.514378 +79.0179 0.480871 +79.0543 3.453229 +81.0335 4.79859 +89.0386 54.446399 +90.0465 3.1066 +91.0543 45.693636 +94.0415 0.71843 +95.0492 75.667819 +102.0464 7.760123 +103.0543 22.458078 +104.0622 0.458173 +105.0448 39.938323 +107.0491 0.748376 +108.0029 0.6114 +115.0543 48.211004 +116.0621 0.80151 +117.0698 0.862899 +121.0107 0.505309 +126.0469 0.453658 +127.054 1.666708 +128.0621 15.865093 +129.0699 0.593422 +134.0187 1.486621 +141.0693 0.467203 +145.0648 1.529868 +147.0269 0.371203 +155.0604 2.582523 + +# SampleName = N-Desmethyltramadol +# InChI = InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 +# InChIKey = VUMQHLSPUAFKKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000100010001101000100100010001000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +50.0151 30.085894 +51.023 83.173466 +52.0308 18.620907 +53.0386 19.605707 +63.0229 73.064501 +64.0307 21.81529 +65.0386 100 +66.0464 8.198801 +75.0229 5.276584 +77.0386 12.527475 +78.0464 91.366927 +89.0386 32.464405 +91.0542 56.012954 +92.0257 9.144475 +95.0491 52.928739 +102.0464 21.183573 +103.0543 11.814207 +105.0448 29.160447 +115.0543 89.200492 +128.0621 35.682506 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031132000060551945 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1272 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +309.1166 0.281756 +327.1271 100 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005827999927987548 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0256 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +71.014 22.831201 +74.0037 1.493043 +97.0297 2.527088 +108.0219 89.620862 +123.005 1.116248 +127.0192 6.884957 +136.0192 4.678869 +156.0257 11.108549 +162.0172 1.649265 +170.0226 40.638356 +175.9724 7.657887 +184.0205 9.665721 +195.9785 100 +204.0268 5.263217 +232.0218 1.605746 + +# SampleName = Proquinazid +# InChI = InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 +# InChIKey = FLVBXVXXXMLMOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0482159999819487 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0408 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000001000000000100000000000000000000000000000000000001011010000101010010000110110001110111101101111110001110001011011000111101111001111111111111000000000000000000000000000 +52.0308 0.141822 +53.0022 0.281325 +61.0073 0.181385 +62.0151 2.504956 +63.0103 0.127618 +63.0229 0.320716 +64.0308 0.433596 +65.026 0.742622 +66.0101 1.930422 +67.0417 0.157095 +76.0182 0.134661 +77.0259 0.150001 +79.0417 0.906878 +88.0182 1.769278 +89.026 7.657016 +90.0339 0.379815 +91.0417 2.94774 +92.0257 4.441235 +93.021 0.152061 +101.0262 0.277684 +107.0365 0.218203 +116.037 5.722424 +117.021 26.443261 +118.0525 0.122679 +119.0367 7.485117 +121.0159 0.679532 +135.0316 0.776794 +137.0473 3.455986 +140.9198 0.32954 +144.032 2.874954 +145.016 23.175154 +146.0238 0.950675 +148.0031 0.379625 +151.0629 0.181283 +162.0425 8.025647 +163.0264 0.187802 +164.9198 0.933535 +176.0219 1.580035 +177.0058 16.475124 +188.9198 0.655432 +190.9353 0.179582 +194.0325 3.666656 +215.9307 100 +217.9463 1.009501 +242.9416 2.483358 +245.9413 0.196439 +270.9365 3.577012 +271.9205 26.119876 +288.947 1.164 +303.9474 0.247185 + +# SampleName = 4-Chlorobenzophenone +# InChI = InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H +# InChIKey = UGVRJVHOJNYEHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03141200002687583 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0415 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000000010000000010000000001100001010100000001111000000000000000000000000000 +50.015 0.125379 +51.0229 0.108533 +77.0382 0.31782 +95.0491 0.216097 +105.0335 34.905716 +110.9994 0.476898 +111.0441 0.362064 +138.9945 100 +217.0415 57.292286 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020867999921847513 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1417 +# NumPeaks = 107 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.015 0.170422 +51.0228 0.140857 +53.0023 0.72649 +53.0386 0.6091 +55.0179 0.210466 +55.0543 3.721826 +57.0699 30.950394 +58.995 0.230519 +63.0227 0.127079 +65.0386 0.478001 +67.0542 3.293789 +67.9894 0.141492 +69.0335 0.619034 +69.0699 2.046913 +71.0855 3.631819 +77.0384 1.283837 +78.0464 0.774114 +79.0542 4.483555 +81.0334 0.143825 +81.0699 2.104942 +83.0856 0.238264 +85.1012 0.603442 +90.0463 0.125477 +91.0543 12.470086 +93.07 1.688448 +95.0492 2.215498 +95.0855 1.883494 +103.0543 17.300789 +104.0621 48.38536 +105.0447 1.228035 +105.0699 6.39707 +107.0492 38.890411 +109.0107 4.80338 +109.1012 0.894495 +111.0263 5.302977 +115.0543 2.280901 +116.0621 4.929812 +117.0699 20.466955 +118.0416 0.544304 +118.0777 7.007566 +119.0493 0.512449 +119.0857 0.732112 +120.057 0.210918 +121.0648 6.362284 +123.0263 1.665261 +125.0057 1.922002 +128.062 1.081722 +129.0699 8.228307 +130.0778 8.515958 +131.0604 5.527551 +131.0856 12.324052 +132.057 1.137902 +132.0934 1.822721 +133.0649 1.15822 +134.0185 4.165567 +135.0263 6.287479 +135.0805 0.710148 +137.0057 3.083158 +139.0212 3.462492 +141.07 0.764487 +142.0778 1.42235 +143.0604 0.162148 +143.0856 2.524929 +144.0934 3.850434 +145.0761 1.698174 +145.1013 7.186313 +146.0728 0.636413 +146.109 0.473556 +147.0263 1.834078 +147.0805 1.099159 +148.0342 2.480844 +149.0056 0.927359 +149.042 3.576778 +149.096 1.045892 +150.0134 0.665805 +151.0213 5.373938 +153.0005 2.835767 +154.0776 0.510039 +155.0855 0.262292 +156.0935 0.91849 +158.1091 0.186537 +159.0917 2.841209 +159.1169 0.800251 +161.042 0.951693 +163.0213 0.713363 +163.0575 0.999199 +163.112 0.506979 +165.037 1.602842 +167.0162 11.777889 +169.0316 0.14089 +169.1013 0.139174 +171.0111 100 +172.034 0.979388 +173.0422 0.63469 +173.1076 1.063157 +177.0369 0.61421 +179.0527 0.209261 +181.032 0.805744 +185.0268 34.961745 +187.0579 0.173266 +187.1231 0.275666 +191.0528 0.642155 +195.0475 0.593474 +199.0424 1.086454 +203.037 0.243852 +213.0582 0.227664 +227.0737 0.132344 + +# SampleName = Naftifine +# InChI = InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3 +# InChIKey = OZGNYLLQHRPOBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000110000001000001110001000000100100000010010000000000001000001100101001011010111101000000000000000000000000000 +51.0228 0.112485 +53.0022 0.2455 +62.0149 0.307607 +63.0229 1.936263 +65.0386 7.073676 +77.0384 0.351631 +78.0464 0.259472 +87.0228 0.100723 +89.0386 2.846372 +91.0542 51.235812 +95.0492 0.276342 +102.0464 0.695702 +105.0447 0.243818 +114.0464 0.208232 +115.0542 100 +116.062 2.016587 +117.0698 4.82366 +139.0542 0.958916 +140.062 0.267165 +141.0698 12.060082 + +# SampleName = Uniconazole +# InChI = InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3 +# InChIKey = YNWVFADWVLCOPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000011000000011110110010001000000111101000100010000100000001110111000000010010101101000111010001110111111000000000000000000000000000 +57.0698 0.448476 +59.0491 0.111392 +70.0399 44.028511 +85.0648 0.105435 +87.0804 0.262929 +97.0649 0.104711 +125.0153 2.293701 +137.0152 0.251052 +138.9945 1.171612 +139.0308 0.20223 +163.0308 0.233119 +165.0468 0.128004 +167.0258 0.147997 +169.1013 0.105918 +170.109 1.046356 +177.0466 0.563019 +179.0623 0.19704 +181.0416 0.128352 +191.0371 0.284407 +191.0622 0.174829 +192.0325 0.196959 +205.0779 1.800904 +218.048 2.168146 +223.0885 0.293015 +231.0557 0.116937 +232.0635 0.371281 +235.0507 1.024531 +236.058 0.214602 +274.1107 1.826882 +292.1211 100 + +# SampleName = Venlafaxine N-Oxide +# InChI = InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = LASJEFFANGIOGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001001000010010000000000110001101100100101010000000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +50.0151 2.394234 +51.0229 1.76625 +52.0306 0.625184 +53.0022 0.544139 +53.0386 10.807949 +55.0178 2.146411 +55.0542 3.463037 +57.0335 0.581937 +58.0651 2.197443 +62.06 0.447501 +63.0228 0.487217 +65.0385 15.423362 +66.0464 0.586074 +67.0542 1.132482 +69.0698 0.118714 +76.0307 0.356857 +77.0385 20.039806 +78.0463 100 +79.0177 1.331648 +79.0541 11.756471 +81.0334 1.523685 +81.0698 10.086954 +89.0386 0.498161 +90.0464 0.561754 +91.0542 63.125673 +92.062 0.350435 +93.0699 2.345929 +94.0413 1.089148 +94.0653 0.100962 +95.0491 35.900432 +99.0804 0.277259 +102.0462 0.366765 +103.0542 3.162658 +104.062 0.676546 +105.0447 19.810943 +106.0413 12.616415 +107.0491 2.832007 +108.057 0.123006 +109.0648 0.379285 +115.0542 2.539119 +116.0618 0.426798 +118.0413 0.363532 +119.049 0.520795 +120.0569 0.416716 +120.0806 0.411895 +121.0647 81.216793 +128.062 0.63037 +129.0698 0.452244 +131.0491 0.556506 +132.0569 0.298424 +134.0964 0.317982 +141.0698 0.225823 +144.0566 0.216131 +148.0756 0.803954 +155.06 0.105421 +158.0727 0.125443 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021720000006553164 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0812 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +161.0056 0.289794 +189.0005 100 +190.0086 0.396327 +221.0268 8.023084 +232.0553 14.034054 +264.0813 0.162806 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021720000006553164 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0812 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +189.0006 49.380693 +190.0082 0.412802 +221.0268 17.023304 +232.0553 100 +264.0816 10.204136 + +# SampleName = Naftifine +# InChI = InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3 +# InChIKey = OZGNYLLQHRPOBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000110000001000001110001000000100100000010010000000000001000001100101001011010111101000000000000000000000000000 +50.0151 0.727813 +51.0228 0.330866 +53.0022 0.57439 +53.0386 0.264676 +53.9974 0.173008 +61.0073 0.323083 +62.0151 1.448292 +63.0229 8.046827 +65.0386 25.819752 +74.015 0.309442 +75.0229 0.606574 +76.0307 0.411941 +77.0385 0.638079 +78.0464 0.486867 +87.0229 0.49772 +89.0386 16.662061 +90.0464 0.110344 +91.0542 50.883448 +95.0491 0.75186 +102.0464 1.603459 +105.0448 0.513738 +113.0384 0.284579 +114.0463 0.481446 +115.0542 100 +116.062 1.3068 +117.0698 0.702743 +126.0463 0.195111 +132.0572 0.134669 +139.0542 2.836127 +140.0622 0.261911 +141.0698 2.263892 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021720000006553164 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0812 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +57.9757 1.173037 +81.9758 0.103478 +90.0225 0.106379 +133.9947 0.2146 +159.9977 1.20183 +161.0056 4.604237 +189.0005 100 +190.0084 0.236988 +221.0269 1.035577 +232.0551 0.681538 + +# SampleName = N-Nitrosopiperidine (NPIP) +# InChI = InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 +# InChIKey = UWSDONTXWQOZFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000000010000000100010101000000001100001110110100011100100011000100001101001011010010111000000000000000000000000000 +52.0182 0.224335 +53.0022 12.673318 +53.9974 1.44795 +54.01 0.432128 +55.0178 0.302263 +55.0542 4.383933 +56.0495 0.29456 +59.024 1.592075 +59.0491 0.206122 +67.0542 5.130841 +67.9893 1.913915 +69.0699 100 +70.0651 3.217838 +70.0777 0.431223 +78.0086 0.475863 +84.0807 0.550832 +115.0866 38.757763 + +# SampleName = Uniconazole +# InChI = InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3 +# InChIKey = YNWVFADWVLCOPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000011000000011110110010001000000111101000100010000100000001110111000000010010101101000111010001110111111000000000000000000000000000 +50.0151 0.507147 +51.023 1.111968 +53.0022 0.644955 +53.0386 0.901069 +59.0492 0.236392 +62.0151 0.294578 +63.0229 2.953688 +65.0386 1.330863 +66.0464 0.221595 +70.04 100 +72.9839 1.996553 +74.015 1.309741 +74.9995 0.486 +75.0229 6.551131 +76.0307 0.552545 +77.0385 1.470646 +78.0464 0.722174 +81.0335 0.108524 +84.984 0.516417 +88.0307 0.255543 +89.0386 8.59721 +90.0464 2.38707 +91.0542 1.323655 +95.0491 2.26401 +98.9996 3.883799 +101.0387 0.216664 +102.0464 2.445298 +103.0542 1.399453 +105.0447 1.578018 +110.9996 0.370942 +113.0387 0.395985 +114.0465 0.494417 +115.0543 7.38198 +116.062 0.246699 +125.0153 2.693913 +126.0464 0.472347 +127.0542 0.761408 +128.062 4.281716 +129.0101 0.465991 +129.0448 0.768214 +129.0698 0.848522 +131.0489 0.30403 +132.0571 0.191649 +139.0058 0.840431 +139.0541 0.787805 +140.0494 0.199146 +140.062 0.220734 +141.0698 1.616255 +145.0648 0.524978 +149.0153 0.70394 +152.0621 1.241612 +153.0699 1.480024 +154.0777 0.235521 +155.0603 1.341187 + +# SampleName = N-Nitrosodipropylamine (NDPA) +# InChI = InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3 +# InChIKey = YLKFDHTUAUWZPQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.1179 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000001001101101110010100011100000001000100001110001011010110010000000000000000000000000000 +53.0022 9.464927 +53.9974 1.409857 +54.01 0.387238 +59.0491 0.22391 +67.9892 1.238391 +78.0087 0.291451 +89.0709 100 +131.1179 37.106748 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026279999985945324 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0958 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +69.0083 0.112002 +104.0367 0.207493 +105.0448 0.120459 +119.0479 0.670503 +119.0604 0.134633 +120.9981 0.256324 +122.0059 0.378538 +123.0137 0.119136 +130.0401 0.155522 +131.0479 1.043979 +132.0556 0.135978 +133.0634 0.148389 +136.0091 1.25941 +137.0171 0.144979 +146.0714 0.183075 +147.0428 0.849235 +147.0791 0.11537 +149.017 0.124627 +150.0249 0.246075 +158.035 0.321815 +159.0428 42.640888 +160.0506 1.224433 +162.012 0.128591 +163.0199 6.567825 +164.0041 0.150078 +164.0278 2.940439 +165.0357 0.415171 +166.0193 0.156154 +177.0359 0.164791 +178.0433 0.152497 +179.0513 0.463828 +186.0661 0.155664 +190.007 0.96655 +191.0148 100 +192.0226 37.227667 +204.0228 0.537121 +205.0306 0.521753 +223.0412 0.102011 +234.0697 14.280782 + +# SampleName = Uniconazole +# InChI = InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3 +# InChIKey = YNWVFADWVLCOPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000011000000011110110010001000000111101000100010000100000001110111000000010010101101000111010001110111111000000000000000000000000000 +55.0543 0.192054 +57.0699 1.803986 +59.0492 0.283009 +69.0699 1.4192 +70.04 100 +87.0805 1.020641 +91.0542 0.243932 +93.0699 0.292105 +97.0648 0.156662 +102.0464 0.244264 +103.0542 0.401314 +115.0542 0.127321 +125.0153 9.75972 +128.062 0.732674 +129.01 0.141604 +129.0698 0.260376 +130.0777 0.207923 +131.0491 0.245818 +132.0568 0.182742 +137.0153 1.32937 +138.9946 2.906463 +139.0057 0.586466 +139.0309 0.702141 +141.0698 0.526717 +142.0778 1.685688 +144.0936 0.142934 +145.0648 0.372158 +146.0727 0.153308 +149.0153 0.396302 +151.0308 0.259676 +155.0605 0.435511 +155.0855 1.649513 +156.0682 0.286643 +156.0934 0.103156 +157.0633 0.237683 +159.0806 0.214972 +163.0309 0.747723 +169.0761 0.327582 +169.1012 0.207258 +170.109 2.138699 +173.0962 0.147738 +176.0389 0.379737 +177.0467 0.36397 +182.0713 0.652663 +183.0792 0.895857 +190.0544 0.61118 +191.0371 0.12588 +192.0324 0.147664 +196.0872 0.214771 +197.0948 0.112128 +205.0778 0.161892 +218.0481 0.416863 +230.0483 0.177964 +231.0558 0.192558 +232.0636 0.106194 +244.0637 0.268591 +258.0793 0.128874 + +# SampleName = N-Nitrosodimethylamine (NDMA) +# InChI = InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3 +# InChIKey = UMFJAHHVKNCGLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000001993714 +# MSLevel = MS2 +# IonizedPrecursorMass = 75.0553 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110010000000000010000001100000001000000000100001010010100000100000000000100000110000001010110010000000000000000000000000000 +57.0447 0.186667 +58.0526 1.725835 +75.0553 100 + +# SampleName = Terbinafine +# InChI = InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +# InChIKey = DOMXUEMWDBAQBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02419999998437561 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.206 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010100000000110000001000001110001000000100100000010010000000000001001001100111001011010111101000000000000000000000000000 +50.0151 0.794913 +51.0229 0.789987 +53.0022 0.157247 +53.0386 1.471601 +55.0542 0.29581 +62.0151 0.349057 +63.0229 2.439008 +65.0386 2.723618 +67.0542 0.123033 +77.0385 3.745031 +78.0464 0.432576 +79.0542 1.255668 +81.0336 0.145445 +89.0386 2.411969 +91.0543 11.425498 +93.0699 0.114101 +95.0492 4.500114 +102.0464 0.566103 +103.0542 0.329988 +105.0448 3.007005 +105.0698 0.166297 +114.0465 0.206527 +115.0542 100 +126.0463 0.113857 +139.0543 1.928688 +140.0621 0.593158 +141.0699 22.534741 +165.0697 0.185965 +178.0777 0.132048 +189.07 0.182995 +202.0776 0.148067 + +# SampleName = Uniconazole +# InChI = InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3 +# InChIKey = YNWVFADWVLCOPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000011000000011110110010001000000111101000100010000100000001110111000000010010101101000111010001110111111000000000000000000000000000 +53.0022 0.114252 +55.0542 0.232889 +57.0699 1.561225 +59.0491 0.133003 +69.0699 1.776885 +70.04 100 +77.0384 0.169382 +86.9996 0.138723 +87.0805 0.49874 +89.0386 0.437873 +91.0543 0.466839 +93.07 0.17961 +95.0491 0.13539 +98.9997 0.191068 +102.0464 0.550855 +103.0542 0.943151 +105.0448 0.110615 +115.0542 0.425133 +116.0621 0.26269 +117.0699 0.127429 +125.0153 10.079978 +128.062 1.25797 +129.0101 0.372506 +129.0449 0.24222 +129.0699 0.450151 +130.0777 0.151212 +131.0491 0.412416 +132.0571 0.210772 +137.0153 0.837746 +138.9946 1.805867 +139.0058 1.347537 +139.0309 0.353353 +141.0699 1.000815 +142.0778 1.673963 +145.0649 0.368509 +146.0727 0.12809 +149.0153 0.449301 +151.0309 0.112001 +153.0698 0.21482 +154.0777 0.193264 +155.0603 0.729567 +155.0855 3.18882 +156.0681 0.262651 +157.0635 0.301814 +159.0804 0.161292 +163.031 0.241124 +169.0762 0.232858 +169.101 0.195507 +170.109 0.645849 +173.0962 0.125943 +175.0309 0.201583 +176.039 0.212699 +182.0714 0.191042 +183.0791 0.617365 +190.0544 0.236954 +196.0871 0.185929 +230.0479 0.135773 +244.0635 0.190617 + +# SampleName = Uniconazole +# InChI = InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3 +# InChIKey = YNWVFADWVLCOPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000011000000011110110010001000000111101000100010000100000001110111000000010010101101000111010001110111111000000000000000000000000000 +55.0542 0.102697 +57.0699 1.492553 +59.0492 0.230256 +69.0699 0.692267 +70.04 100 +85.0648 0.107479 +87.0805 1.122485 +93.07 0.400493 +96.0555 0.104562 +97.0649 0.259212 +110.0713 0.102824 +125.0153 7.322052 +128.0619 0.218173 +131.0488 0.141709 +137.0153 1.199177 +138.9946 3.106022 +139.0309 0.636979 +141.07 0.184242 +142.0778 0.889606 +145.0648 0.160356 +149.0154 0.130004 +151.0311 0.248443 +153.0104 0.162283 +153.0466 0.13619 +155.0602 0.110475 +155.0855 0.26145 +156.0682 0.125185 +156.0933 0.107717 +159.0802 0.158523 +163.0309 0.867483 +165.0466 0.240909 +167.0259 0.30531 +169.0761 0.188421 +169.1013 0.284408 +170.109 2.958491 +173.0961 0.109878 +176.0384 0.194577 +177.0466 1.364996 +179.0622 0.233683 +181.0415 0.253064 +182.0713 0.551177 +183.0791 0.379013 +188.1197 0.215394 +190.0543 0.509636 +191.037 0.293286 +191.0621 0.336092 +192.0323 0.381649 +196.087 0.207562 +205.0779 1.188731 +206.0484 0.112788 +218.0481 2.205809 +231.0558 0.363543 +232.0638 0.64405 +234.0427 0.12946 +235.0508 0.784783 +236.0584 0.333292 +244.0637 0.274392 +274.1107 0.584661 +292.1212 8.493254 + +# SampleName = Terbinafine +# InChI = InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +# InChIKey = DOMXUEMWDBAQBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02419999998437561 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.206 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010100000000110000001000001110001000000100100000010010000000000001001001100111001011010111101000000000000000000000000000 +50.015 0.274346 +51.0229 0.258887 +53.0386 1.47728 +55.0542 0.498086 +63.0228 0.483519 +65.0385 0.587423 +67.0542 0.213889 +77.0385 3.668676 +78.0463 0.188218 +79.0542 3.077509 +81.0334 0.163363 +81.0699 0.331914 +89.0385 0.150568 +91.0542 10.050549 +93.0699 1.398668 +95.0491 5.135817 +103.0542 0.880193 +105.0447 3.63673 +105.0699 0.580991 +106.0778 0.103199 +115.0542 52.130289 +119.0858 0.189641 +120.0808 0.101132 +139.0541 0.364132 +140.0618 0.225518 +141.0698 100 +165.0698 0.236227 +178.0778 0.260722 +189.0699 0.254519 +202.0776 0.156681 +203.0854 0.140129 + +# SampleName = Uniconazole +# InChI = InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3 +# InChIKey = YNWVFADWVLCOPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000011000000011110110010001000000111101000100010000100000001110111000000010010101101000111010001110111111000000000000000000000000000 +51.0229 0.178704 +53.0022 0.35667 +53.0386 0.423192 +57.0699 0.475854 +59.0491 0.200492 +63.0229 0.754276 +65.0385 0.42854 +69.0699 0.409417 +70.04 100 +72.9839 0.436876 +74.0151 0.194295 +74.9996 0.196091 +75.0229 2.675003 +77.0385 0.700174 +78.0463 0.214437 +86.9996 0.230821 +89.0386 5.018949 +90.0465 1.593849 +91.0543 0.850704 +95.0492 1.111944 +98.9996 2.48399 +101.0386 0.245295 +102.0464 1.403793 +103.0542 1.453595 +104.0621 0.195038 +105.0448 0.784202 +110.9997 0.434617 +114.0464 0.243247 +115.0543 3.598363 +116.0621 0.501617 +119.0492 0.134428 +125.0153 5.844316 +126.0466 0.175002 +127.0542 0.478365 +128.0496 0.154087 +128.0621 2.904843 +129.0101 0.781805 +129.0447 0.555763 +129.0574 0.137826 +129.0699 1.000067 +130.0778 0.16477 +131.0491 0.566432 +132.0571 0.173396 +136.0076 0.138772 +137.0155 0.186239 +139.0057 1.867362 +139.0544 0.230917 +140.0498 0.132701 +140.0622 0.166347 +141.0699 2.355586 +142.0779 0.19061 +145.0648 0.437733 +149.0153 0.697357 +152.062 0.491597 +153.0699 1.429472 +154.0777 0.537089 +155.0604 0.934497 +155.0855 1.094673 +175.0311 0.29428 + +# SampleName = Norfenfluramine +# InChI = InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3 +# InChIKey = MLBHFBKZUPLWBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039956000023266824 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.0995 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000010110001100100000010000000000010000000001000101100011010111101000000000000000000000000000 +90.046 0.103806 +109.0448 13.509083 +119.029 0.152498 +139.0353 2.004194 +147.0353 0.78792 +147.0604 0.17083 +159.0415 100 + +# SampleName = N-Bisdesmethyl Tramadol +# InChI = InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3 +# InChIKey = QNPPIKMBCJUUTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1645 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +81.0697 0.207095 +121.0645 1.086079 +187.1116 0.137403 +189.1274 100 +201.1273 1.004713 +218.154 38.101208 +236.1647 2.123945 + +# SampleName = Terbinafine +# InChI = InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +# InChIKey = DOMXUEMWDBAQBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02419999998437561 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.206 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010100000000110000001000001110001000000100100000010010000000000001001001100111001011010111101000000000000000000000000000 +50.0151 1.997066 +51.023 2.25821 +53.0022 0.371116 +53.0386 1.316797 +55.0543 0.156884 +61.0072 0.259823 +62.0151 1.68373 +63.0229 8.233596 +65.0386 11.407979 +74.0149 0.305919 +75.0229 0.651309 +76.0307 0.344953 +77.0385 2.996666 +78.0464 0.672513 +79.0542 0.741873 +81.0335 0.19665 +87.0229 0.556694 +89.0386 15.327343 +91.0542 13.47936 +95.0491 3.400717 +102.0464 1.715263 +103.0542 0.227094 +105.0447 2.300525 +105.0698 0.15328 +113.0386 0.321587 +114.0466 0.418449 +115.0542 100 +126.0463 0.421817 +132.0568 0.184014 +139.0542 4.173252 +140.062 0.478878 +141.0698 3.229012 +189.0697 0.185244 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026279999985945324 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0958 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +159.0427 1.007074 +179.0509 0.12103 +190.0068 0.148755 +191.0148 7.186799 +192.0226 8.22618 +206.0745 0.102117 +223.0411 0.504004 +234.0696 100 +266.0958 3.6745 + +# SampleName = 2-Phenylpiperidine-2-acetamide +# InChI = InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16) +# InChIKey = LJLMNWPXAYKPGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000010000000000001000000001001010100000001110000110100010000011100001110110001011010000011100101101101101011110011111000000000000000000000000000 +54.0339 0.222238 +55.0543 6.756896 +56.0495 52.579391 +57.0699 0.49495 +65.0386 0.859605 +67.0542 4.610375 +68.0495 0.457377 +69.0573 1.870385 +82.0651 1.395767 +84.0807 100 +91.0542 1.910785 +115.0542 0.210955 +128.062 0.188048 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02542800001492651 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +139.054 0.21528 +140.049 0.134144 +166.0651 1.908698 +167.0729 2.273739 +168.0808 0.178018 +175.9665 0.114762 +176.9744 0.113935 +194.0602 0.249347 +195.0679 3.194931 +196.0757 2.170516 +201.0341 0.398373 +202.0418 0.498606 +212.0264 0.143144 +214.0419 0.553483 +224.0711 0.219599 +229.0284 0.165676 +230.0367 100 +231.0448 0.605342 + +# SampleName = N-Nitrosomethylethylamine (NMEA) +# InChI = InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3 +# InChIKey = RTDCJKARQCRONF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 89.0709 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000001100000101000000001101101010010100000100000001000100000110001011010110010000000000000000000000000000 +61.0396 100 +72.0444 9.410106 +89.0709 48.341978 + +# SampleName = N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS) +# InChI = InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3 +# InChIKey = FFKZOUIEAHOBHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010819999999966967 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0485 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000010001100100111101100100110100000001000000110001110000001000100000100001010010100000100000100000101010111000001011111111000000000000000000000000000 +51.023 6.415307 +53.0022 2.688768 +53.0386 24.685524 +55.0178 7.772518 +55.0542 92.769539 +57.0335 3.623092 +57.0699 12.420967 +59.0491 19.807011 +65.0386 11.56609 +67.0542 39.711675 +69.0699 25.426197 +71.0491 7.045913 +72.0444 2.584495 +77.0385 7.609487 +79.0542 19.922043 +81.0335 6.428548 +81.0699 18.908272 +83.0491 39.726572 +83.0854 7.141084 +88.0215 2.906419 +91.0543 41.460326 +93.0699 8.999801 +95.0492 97.895495 +95.0855 17.886226 +96.0525 100 +97.0077 2.796352 +99.0805 1.990301 +101.0598 9.65689 +103.0543 2.25264 +105.0448 26.28273 +105.0699 16.187229 +106.0481 23.898507 +109.0649 3.863915 +111.044 15.330696 +121.0284 42.865537 +121.0396 7.333907 +123.0806 3.178688 +129.0546 3.254825 +130.9819 3.586679 +142.0037 1.853752 +153.0574 2.914694 +155.0116 3.210136 +173.0222 37.211593 +175.0014 8.376643 +179.0605 49.568837 +189.0171 2.92297 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03101599997989979 +# MSLevel = MS2 +# IonizedPrecursorMass = 530.1911 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +289.108 0.806668 +307.119 0.504062 +530.191 100 + +# SampleName = 2-Phenylpiperidine-2-acetamide +# InChI = InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16) +# InChIKey = LJLMNWPXAYKPGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000010000000000001000000001001010100000001110000110100010000011100001110110001011010000011100101101101101011110011111000000000000000000000000000 +56.0494 0.267754 +84.0807 100 +136.0757 1.310886 +202.1226 0.645433 +219.1493 22.528039 + +# SampleName = Eseroline +# InChI = InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3 +# InChIKey = HKGWQUVGHPDEBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000001010000010110000001001000110001001001110110101110001110000001011101111001111011011110111111000000000000000000000000000 +51.0228 0.925496 +53.0021 2.010117 +53.0386 5.582842 +55.0178 2.67403 +55.0543 21.201721 +56.0494 0.823803 +57.0699 2.818452 +58.065 2.6774 +59.0491 3.20853 +60.0445 3.405943 +63.0229 0.520257 +65.0386 7.964659 +67.0542 9.45988 +69.0334 2.865164 +69.0698 3.160747 +77.0385 3.885614 +79.0542 22.042065 +81.0337 0.547364 +81.0573 0.552265 +81.0699 7.027523 +83.0491 5.737372 +86.0963 0.942802 +91.0543 31.349865 +93.07 14.122279 +94.0651 0.564517 +95.0492 11.326187 +95.0855 3.055991 +97.0077 5.666616 +103.0542 7.077604 +104.0495 0.716138 +105.0448 8.63868 +105.0699 25.619537 +106.0652 11.469537 +107.0493 4.468816 +107.073 3.591409 +107.0856 5.183729 +109.065 0.843101 +111.044 0.618733 +115.0542 4.742651 +116.0621 1.766146 +117.0572 1.188917 +117.0699 8.727048 +118.0651 3.178818 +119.0731 1.887749 +119.0856 15.225585 +120.0807 1.027648 +121.0286 0.696381 +121.0649 7.018027 +121.1011 3.885767 +123.0806 0.522248 +128.062 3.101477 +129.0701 5.274701 +130.0653 0.958883 +130.0778 2.509239 +131.049 2.116405 +131.0727 0.904821 +131.0855 4.831173 +132.0808 1.882235 +133.0523 2.563608 +133.0648 0.893641 +133.1013 11.600635 +134.0601 44.365929 +134.0967 5.565995 +135.0679 0.477987 +135.0804 2.055144 +135.1167 0.848461 +141.0699 2.03845 +142.0778 1.909803 +143.0857 2.129576 +144.0808 2.83147 +145.0649 2.517815 +145.0886 1.935073 +145.1012 8.517537 +146.0601 42.769781 +147.0679 100 +148.0756 3.341772 +155.0606 0.789497 +155.0855 1.864164 +157.1012 0.579833 +158.0602 0.770813 +159.0683 0.705723 +159.0807 0.878172 +159.1173 0.504482 +160.0758 23.382296 +161.0837 22.761419 +162.0551 7.795273 +162.0914 16.681752 +170.109 0.479671 +172.0758 7.971551 +173.0837 10.757535 +173.096 2.262971 +176.1068 0.967154 +187.112 0.6244 +188.1069 0.766065 +203.1426 0.591013 + +# SampleName = 2-Phenylpiperidine-2-acetamide +# InChI = InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16) +# InChIKey = LJLMNWPXAYKPGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000010000000000001000000001001010100000001110000110100010000011100001110110001011010000011100101101101101011110011111000000000000000000000000000 +56.0495 0.859777 +84.0807 100 +91.0541 0.174021 +119.0492 0.110626 +136.0757 0.760995 +174.1278 0.124279 +202.1226 0.184709 +219.1492 0.929793 + +# SampleName = R-Deprenyl N-Oxide +# InChI = InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 +# InChIKey = IVFPCTFUZXEDKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000001100110010010100001001000001000001000111001011010111111000000000000000000000000000 +63.0228 0.119983 +65.0386 3.301396 +68.0495 2.28252 +69.0573 0.22971 +79.0543 0.136338 +86.0601 0.614505 +91.0542 100 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03064800000629475 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0942 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +66.0098 1.602649 +68.0255 0.121979 +80.0255 0.163894 +102.0349 19.432717 +126.0348 0.470572 +127.0302 22.817338 +141.0458 0.902911 +142.041 1.293397 +153.0459 0.343205 +155.049 0.172264 +156.0568 0.317069 +180.0439 0.225257 +181.0522 0.693535 +182.0597 0.315906 +199.0626 1.816079 +203.0616 0.766207 +215.0615 9.878374 +217.0773 0.374517 +227.0614 0.133078 +228.0694 0.793826 +229.0771 2.723103 +230.0719 0.144342 +240.0566 1.151263 +242.0725 100 +253.0646 0.195539 +254.0716 0.262083 +255.0797 0.372715 +256.0753 0.551368 +256.0881 0.470299 +257.0833 3.160208 +282.0783 0.221433 +283.0862 0.233534 +284.0941 5.000396 + +# SampleName = Eseroline +# InChI = InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3 +# InChIKey = HKGWQUVGHPDEBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000001010000010110000001001000110001001001110110101110001110000001011101111001111011011110111111000000000000000000000000000 +50.0151 1.408715 +51.023 7.477776 +53.0022 5.241783 +53.0386 12.67468 +55.0179 5.111789 +55.0543 20.535365 +56.0495 1.571208 +58.0651 1.330232 +59.0492 1.605918 +60.0443 0.765597 +65.0386 16.457784 +67.0542 9.397184 +68.0131 1.063611 +69.0334 1.384397 +69.0699 1.213945 +77.0385 9.706916 +78.0464 5.50951 +79.0542 35.898587 +80.0494 1.30724 +81.0335 0.94047 +81.0573 0.813792 +81.0699 3.417218 +83.0493 0.946218 +89.0387 2.383011 +90.0466 1.251307 +91.0543 64.736573 +92.0495 0.94047 +93.07 8.594667 +94.0652 0.698167 +95.0492 33.521766 +97.0077 6.271348 +102.0463 1.167739 +103.0543 18.849859 +104.0494 3.246766 +105.0448 22.118512 +105.0699 24.221857 +106.0652 13.579556 +107.0491 3.931006 +107.0727 0.992645 +107.0855 1.064716 +111.0234 0.82153 +115.0543 22.436865 +116.0495 0.865082 +116.0619 3.298056 +117.0574 7.84322 +117.0699 10.988289 +118.0652 20.999189 +119.0491 0.737077 +119.073 4.820628 +119.0857 5.67355 +121.0648 4.080013 +121.1012 0.687114 +127.0543 1.050346 +128.0494 1.136125 +128.062 11.417846 +129.07 8.208884 +130.0652 5.744738 +130.0778 3.996887 +131.0493 4.920997 +131.0729 1.151379 +131.0855 4.224156 +132.0443 2.674835 +132.0809 6.670838 +133.0523 4.261077 +134.06 18.83372 +141.07 1.666715 +142.0779 0.81556 +143.0726 0.728897 +143.0857 1.138778 +144.0445 1.095668 +144.0806 6.259852 +145.052 1.029344 +145.0647 2.831801 +145.1013 1.412253 +146.0601 100 +147.0679 36.637433 +153.07 1.376438 +154.0654 0.941797 +155.0605 4.099247 +155.0856 1.092351 +158.06 1.354772 +158.0727 0.889843 +160.0757 44.22199 +161.0836 4.643764 +172.0756 10.890794 +173.0838 1.028681 + +# SampleName = R-Deprenyl N-Oxide +# InChI = InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 +# InChIKey = IVFPCTFUZXEDKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000001100110010010100001001000001000001000111001011010111111000000000000000000000000000 +65.0386 0.860973 +68.0495 2.088392 +69.0573 0.353206 +86.0601 1.700084 +91.0542 100 +119.0855 0.304254 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021720000006553164 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0812 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +50.0036 1.789178 +56.9805 3.116547 +57.9758 100 +64.0068 0.495337 +64.0193 0.284761 +65.0146 16.077329 +71.9678 0.247953 +74.0038 7.524084 +76.0194 2.899918 +77.0147 0.125894 +79.9728 1.210492 +80.9806 0.611976 +81.9758 22.578571 +83.9789 0.130022 +83.9914 0.18989 +89.0147 4.498532 +90.0099 1.579676 +90.0223 0.25225 +91.0302 0.458038 +94.9836 0.532384 +101.0146 2.50679 +102.0225 0.211096 +105.9758 5.009219 +106.9836 0.269061 +107.9791 0.122165 +107.9915 0.680066 +108.9867 2.471056 +116.0255 0.50693 +120.9994 0.140527 +126.0101 0.149669 +127.0177 0.71922 +129.0334 0.84194 +132.9867 4.296094 +135.0025 2.330192 +156.0206 1.403429 +159.9977 19.803465 +161.0057 0.156951 +189 0.138947 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03101599997989979 +# MSLevel = MS2 +# IonizedPrecursorMass = 530.1911 +# NumPeaks = 135 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +53.0384 0.124551 +56.0495 0.693314 +65.0386 0.368445 +77.0382 0.144442 +79.0542 0.47645 +80.0494 0.26417 +81.0445 0.116716 +83.0603 0.366053 +89.0385 0.667802 +91.0542 1.20869 +95.0491 0.405404 +103.0542 0.237516 +104.0494 4.491343 +105.0446 0.92671 +106.0651 0.915691 +107.0729 0.451888 +110.0599 0.188928 +114.0337 0.22983 +116.0494 1.567356 +118.0524 0.271236 +118.0649 0.182658 +119.0488 0.115503 +119.0603 0.336337 +128.0495 0.304808 +129.0446 0.689493 +129.057 0.140264 +130.04 0.193893 +130.0526 0.204257 +130.065 1.01066 +131.0603 4.555661 +132.0681 1.079672 +133.0759 0.338804 +134.0599 0.367308 +142.0525 1.371689 +143.0476 0.12153 +144.0442 0.111422 +144.0555 0.10805 +144.0682 0.495054 +145.0757 0.100998 +146.06 0.243135 +147.0551 0.312256 +147.0677 0.237729 +148.0557 0.259998 +149.0709 0.27304 +151.0353 0.465611 +155.0603 1.078624 +156.0555 2.339231 +156.0681 0.833204 +157.0636 0.221486 +157.0759 1.483063 +158.04 0.183375 +158.0712 2.106567 +159.0551 0.280657 +162.0422 0.109767 +166.0651 0.115302 +168.0682 0.117569 +169.0633 0.229358 +170.0708 0.187948 +171.0551 0.153598 +171.079 1.92559 +172.0367 0.228727 +172.0627 0.211886 +174.0661 1.843246 +175.0666 0.123294 +176.0819 0.245449 +178.0459 0.29605 +180.0806 0.15151 +181.0629 0.131572 +181.0757 0.112214 +182.0712 0.861892 +183.0791 0.816926 +184.0867 0.191007 +185.0704 0.102852 +188.0318 0.296939 +190.0651 0.195454 +192.068 0.393374 +193.0567 0.28697 +194.0644 1.478514 +194.0715 0.243412 +194.0838 0.228644 +196.0569 0.251234 +198.0524 1.632725 +199.0477 0.227727 +200.0553 0.403817 +201.0396 0.124569 +205.0577 0.217695 +206.0713 0.336531 +206.083 0.289179 +207.0791 0.321346 +207.0915 0.872928 +208.0869 1.328477 +209.0823 0.126274 +213.0266 0.148821 +213.0632 0.726036 +214.0711 2.2999 +216.0686 0.186236 +217.0761 0.524286 +218.0711 0.566308 +218.0837 0.522033 +219.079 2.183965 +219.0915 0.70162 +220.0869 1.749163 +221.0517 0.293069 +221.0821 0.313812 +221.0945 0.957027 +223.0476 0.115431 +224.0553 0.102765 +225.0519 0.11103 +225.0631 0.762621 +226.0716 0.204331 +230.0712 0.121355 +232.0868 1.185825 +233.0821 0.454907 +233.0946 1.728048 +234.1025 7.983902 +235.0978 0.713224 +240.0741 0.273349 +241.0822 1.171668 +242.0898 0.397872 +244.0739 0.531325 +244.0868 2.38554 +245.0824 9.399613 +245.0946 1.70338 +246.09 23.631393 +247.0977 1.595613 +249.0706 0.100986 +257.0816 0.268131 +258.0897 0.378974 +259.0977 100 +260.1055 13.514355 +261.1133 22.499706 +272.0932 0.165274 +278.0801 0.344929 +286.1084 0.138727 +289.1078 0.177112 + +# SampleName = 2-Phenylpiperidine-2-acetamide +# InChI = InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16) +# InChIKey = LJLMNWPXAYKPGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000010000000000001000000001001010100000001110000110100010000011100001110110001011010000011100101101101101011110011111000000000000000000000000000 +53.0022 0.881181 +53.0386 1.195915 +54.0339 4.174834 +55.0543 14.4317 +56.0495 100 +57.0699 0.655915 +63.0229 0.246924 +65.0386 7.348776 +67.0416 1.034443 +67.0542 5.49924 +68.0495 6.978533 +69.0573 7.110863 +80.0494 0.448424 +82.0651 2.153612 +84.0808 27.558696 +91.0542 3.135079 +115.0543 1.520496 +128.062 0.837219 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021351999976104707 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1087 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +50.0151 4.666072 +51.0229 0.84464 +53.0022 3.186548 +55.0179 1.036486 +61.0073 13.607392 +62.0151 22.389678 +63.0229 100 +64.0182 24.885272 +65.0386 10.428946 +66.0464 0.761347 +74.0151 25.352326 +75.0103 2.420337 +75.0228 4.550659 +76.0181 1.16525 +76.0307 8.561212 +77.0386 0.70314 +78.0464 1.746071 +81.0334 0.644899 +85.0072 6.33937 +86.0151 16.298074 +87.0229 57.365527 +88.0182 24.505828 +88.0307 3.849333 +89.0385 30.848352 +90.0338 7.528172 +90.0464 1.222265 +91.0542 1.042093 +95.0491 0.630042 +98.0151 15.533407 +99.0103 2.756865 +99.0229 3.850247 +100.0182 0.829648 +100.0307 4.974064 +101.0259 1.526429 +102.0339 0.154282 +102.0464 2.364113 +103.0416 0.798355 +105.0447 0.669521 +110.0151 10.547475 +111.0103 4.357615 +111.0229 20.238248 +112.0181 14.390887 +112.0307 0.989744 +113.0385 50.57376 +114.0338 23.007164 +115.0542 5.862504 +116.0495 0.629041 +118.0413 0.242956 +122.0151 4.944072 +123.0104 2.505258 +123.0229 2.909548 +124.0182 0.908847 +124.0308 3.467981 +125.026 0.582971 +125.0387 0.661496 +126.0464 6.858344 +127.0416 3.501981 +132.0442 1.431717 +134.015 2.3045 +135.0104 2.008523 +135.0229 3.512765 +136.0182 3.59887 +136.0307 1.84617 +137.0386 29.519721 +138.0338 15.748711 +138.0461 2.673944 +139.0417 0.73065 +139.0541 2.939086 +140.0494 20.171766 +148.0308 0.915083 +149.0386 2.57821 +150.0464 9.927758 +151.0417 2.933287 +152.0498 0.142608 +153.0572 0.295877 +156.057 0.244593 +157.0523 0.235054 +160.0183 0.621079 +160.0308 1.532798 +161.0385 48.868379 +162.0339 12.151641 +162.0463 19.469887 +163.0424 3.162813 +163.0541 23.561383 +164.0494 15.280698 +165.045 1.254468 +166.0411 1.155305 +167.0492 0.286254 +170.0605 0.197256 +174.0341 0.222579 +175.0416 5.151364 +176.0495 0.294279 +181.0521 0.633154 +186.0338 10.919534 +187.0416 12.250106 +188.0494 81.712481 +189.0447 3.210759 +189.0573 0.999857 +190.0648 1.075953 +191.0365 0.976897 +193.0525 0.327063 +194.0362 3.364574 +204.0554 0.367863 +213.0447 5.947789 +214.0531 0.313321 +215.0606 1.799686 +219.0315 4.39593 +232.063 0.261071 +246.0417 0.172532 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026279999985945324 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0958 +# NumPeaks = 135 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +50.0152 12.757655 +51.023 4.494944 +52.0182 8.898775 +52.0308 2.990231 +53.0023 1.350078 +53.0135 0.261295 +53.026 1.788938 +53.0386 1.560422 +53.9975 1.621492 +54.0339 2.459344 +54.0465 0.297202 +55.0179 0.818738 +55.0291 0.311652 +55.0417 0.250342 +56.0496 1.030051 +56.9794 1.066637 +57.9872 5.975788 +58.9825 0.775206 +58.9951 0.236888 +59.9665 0.970555 +59.9903 1.794482 +62.0151 3.966007 +63.023 15.589619 +64.0182 13.244597 +64.0308 3.534958 +65.0022 1.212875 +65.026 20.334211 +65.0386 4.12477 +66.0213 4.88439 +66.0339 3.578647 +66.0465 0.823915 +67.0417 9.938734 +68.0132 0.174033 +68.0257 0.798339 +68.0494 0.323962 +68.9794 27.146932 +69.0084 5.32394 +69.9872 18.477392 +70.9824 0.178757 +70.995 1.650324 +71.9665 0.168004 +71.9902 0.250438 +75.0104 3.073028 +75.023 0.791467 +76.0182 56.745062 +77.026 100 +78.0339 23.850755 +79.0291 3.575561 +79.0417 13.345532 +80.0369 1.188723 +80.0495 2.286422 +80.9795 1.367017 +81.0335 0.5661 +81.9872 33.434854 +82.9824 13.177323 +82.995 0.80509 +83.9903 6.144745 +84.0029 1.295935 +84.9856 0.91091 +84.9982 0.503309 +85.9696 0.152464 +88.0182 0.819494 +89.0261 1.141531 +90.0339 8.294101 +91.0291 0.274693 +91.0417 3.940654 +92.037 67.459179 +92.9794 19.276973 +93.0448 5.351525 +93.9747 2.685005 +93.9873 17.211301 +94.0288 0.974871 +94.9826 1.839421 +94.9951 20.784937 +95.0366 4.046174 +95.9903 2.777567 +96.0029 10.006831 +96.0444 4.657924 +96.9982 0.236939 +97.0107 0.841316 +97.0523 0.81684 +102.0215 0.155872 +102.0337 0.203153 +103.0292 19.630034 +103.0417 1.706767 +104.037 43.769506 +105.0448 17.097984 +105.9872 0.31208 +106.0526 2.493136 +107.9903 1.798463 +108.0446 0.292383 +108.9858 1.531053 +108.9982 24.919288 +109.9935 0.992783 +110.006 4.638008 +110.0477 0.947448 +111.0137 0.276798 +111.0317 0.331405 +111.0554 0.193032 +113.0055 0.230861 +116.037 1.39562 +117.0448 0.148557 +118.04 2.186409 +118.0525 1.386418 +119.0479 10.284567 +119.0606 0.756721 +119.9904 12.330767 +120.0318 0.895715 +120.0558 0.882081 +120.9982 3.731706 +121.0397 3.850173 +122.006 13.159072 +123.0137 2.403584 +127.9927 0.534217 +130.0401 15.503947 +131.0241 1.131602 +131.0479 15.177019 +132.0557 0.656673 +133.0638 1.130757 +135.0013 4.131628 +136.0092 3.276839 +136.0268 2.814027 +137.017 1.833096 +146.0349 0.712222 +147.0014 0.521593 +147.0429 0.2333 +148.0091 0.165192 +148.0504 0.179471 +149.0171 0.203806 +152.9878 0.174852 +158.0351 1.806691 +159.0428 3.557692 +162.0122 1.60501 +163.0198 0.190885 +190.007 0.174492 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01698399989891186 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.1765 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +50.0036 6.457967 +52.0193 5.941755 +64.0067 0.68013 +64.0192 1.108035 +65.0145 11.607015 +65.9985 4.41739 +67.0302 9.954204 +68.9959 6.874483 +74.0037 3.495304 +79.0302 7.594006 +81.0458 100 +90.0352 0.670608 +92.0255 13.130819 +98.0036 7.501218 +100.0191 1.14052 +103.0302 9.697125 +105.0458 5.827871 +112.0067 1.215384 +115.0302 1.059494 +116.0507 11.613175 +118.0099 7.345328 +129.0583 1.188874 +130.0171 0.905844 +130.0409 0.952891 +130.0538 1.174498 +130.0661 13.847915 +131.0614 18.269972 +136.0196 1.189434 +138.0162 1.373702 +139.0304 0.911258 +141.0458 4.584856 +143.0048 1.560023 +144.0566 11.858866 +151.0301 10.041017 +153.0458 17.807155 +155.049 27.226291 +156.0256 2.825815 +157.0405 0.77105 +157.0767 1.42971 +160.0379 10.947048 +163.03 4.044187 +169.0519 2.766633 +170.0718 0.831166 +171.0365 8.864465 +171.0676 70.856725 +175.0485 1.090299 +176.0313 2.765886 +177.0264 0.944303 +178.041 10.08545 +179.0248 2.844112 +179.0489 1.391624 +180.0567 6.992101 +183.0172 1.096646 +183.0363 2.685607 +185.0153 0.833406 +185.0332 12.818852 +186.0167 2.126829 +187.0485 4.627982 +191.0427 3.024832 +193.0583 21.524253 +193.0769 4.967954 +196.0382 1.587841 +196.0511 0.721016 +198.0407 15.135363 +198.0483 1.27606 +199.0319 6.584359 +199.0489 0.762089 +200.0442 1.185513 +200.0635 1.102247 +211.0127 7.003116 +211.049 7.882263 +212.0331 1.358766 +212.0569 1.132305 +213.0646 21.063116 +218.0538 6.713365 +219.0376 3.360323 +220.0692 0.999192 +222.0419 1.021782 +223.0364 5.741991 +223.0486 3.329519 +224.0202 5.942875 +236.0444 3.03398 +237.0274 1.065842 +239.0437 2.888732 +240.0754 24.653261 +241.0584 1.426723 +259.0983 0.7451 +266.0544 3.283778 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021351999976104707 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1087 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +140.0494 0.648296 +153.0572 0.398523 +163.0542 1.842373 +164.0493 0.590947 +166.0652 0.372103 +177.0573 6.440969 +188.0489 0.342851 +189.0573 1.961608 +190.065 100 +191.06 0.393096 +191.0729 0.146904 +193.0522 0.623533 +202.0525 1.030677 +207.0682 0.281859 +208.0757 2.672553 +215.0604 25.976311 +216.0682 6.646941 +217.0761 2.945745 +218.071 0.303205 +221.0467 0.236949 + +# SampleName = N-Nitrosopyrrolidine (NPYR) +# InChI = InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 +# InChIKey = WNYADZVDBIBLJJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 101.0709 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000010010000000101000101000000001100001110110100011100100011000100001101001011010010011000000000000000000000000000 +53.0022 0.581948 +53.0386 2.013513 +55.0542 71.624417 +56.062 1.854678 +58.0413 0.158297 +59.024 4.99298 +67.9893 0.105583 +70.0651 0.368947 +71.0729 0.110206 +73.0647 0.149332 +101.0709 100 + +# SampleName = N-Nitrosopiperidine (NPIP) +# InChI = InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 +# InChIKey = UWSDONTXWQOZFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.0866 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000000010000000100010101000000001100001110110100011100100011000100001101001011010010111000000000000000000000000000 +53.0022 0.385489 +55.0542 0.127369 +59.024 0.16472 +67.0542 0.573138 +69.0699 31.992113 +70.0651 0.903122 +84.0807 0.19264 +115.0865 100 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0179640000510517 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1744 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +50.0151 33.834904 +51.023 36.576629 +52.0182 71.541866 +52.0308 6.124239 +53.0022 41.226755 +53.0386 18.093885 +53.9975 2.539645 +54.0339 12.854553 +54.0464 4.399056 +55.0179 12.851367 +56.0495 3.176893 +56.9794 3.956785 +57.9872 3.839983 +58.0287 1.155764 +58.0652 0.363149 +58.995 2.781645 +59.9664 1.160366 +59.9902 0.295471 +61.0073 3.282396 +62.0151 17.209116 +63.023 65.03842 +64.0182 21.947552 +64.0308 22.070531 +65.026 21.816987 +65.0386 100 +66.01 2.66791 +66.0338 7.893256 +66.0464 52.563338 +67.0052 0.483886 +67.0179 1.944355 +67.0416 9.472169 +68.0131 36.308158 +68.0495 3.929679 +68.9793 33.913353 +68.9971 2.92873 +69.9746 1.265128 +69.9872 13.957838 +70.0287 1.046995 +70.0651 7.375544 +70.995 2.713317 +74.0151 4.412304 +74.06 0.372983 +75.0103 4.462916 +75.0229 5.189127 +76.0182 29.836234 +77.0022 5.429404 +77.0259 6.086734 +77.0385 1.724928 +78.0102 3.179623 +78.0338 35.124005 +79.0178 10.91583 +79.0416 8.624326 +80.0131 15.89263 +80.0495 5.465322 +80.9794 3.816984 +81.0336 2.696469 +81.9745 0.370894 +81.9871 4.639193 +82.0288 0.43877 +82.9824 1.063671 +82.995 2.108541 +83.9665 0.611936 +83.9902 1.586978 +84.0028 0.505908 +84.9743 2.46426 +85.0106 0.533399 +85.9818 0.341839 +88.0182 1.840835 +89.026 2.958223 +90.0339 6.686342 +91.0417 12.855889 +92.0495 13.328689 +92.9794 4.122118 +93.0209 0.373501 +93.0337 0.578482 +93.0573 1.572034 +93.9746 1.069588 +93.9872 1.314464 +94.0288 7.042705 +94.0413 0.382455 +94.0652 0.57592 +94.995 3.11802 +95.0365 1.369043 +95.049 2.991127 +95.9902 0.639109 +96.0444 2.544562 +96.9982 2.544929 +97.9821 1.425503 +98.0965 1.958286 +104.0131 5.119881 +104.0495 2.022652 +105.0449 2.120158 +106.005 2.178899 +106.0288 17.750459 +106.9824 3.696084 +107.0128 14.721069 +107.0365 1.98036 +107.9903 2.66163 +108.9741 0.486667 +110.0058 0.399618 +110.06 0.415123 +111.0315 0.358703 +112.0393 4.924774 +117.9745 1.344528 +118.0288 0.286559 +119.0606 0.407977 +119.9903 2.339174 +120.0445 4.109542 +122.0058 0.415311 +122.0238 0.302646 +132.008 6.816766 +140.034 1.216328 +150.0185 1.256166 +151.0263 0.333928 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03064800000629475 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0942 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +66.0098 8.103093 +68.0254 0.689232 +102.0349 42.130719 +115.0302 0.763622 +118.03 0.202121 +126.0349 1.466723 +127.0302 33.455029 +140.0252 0.154433 +141.0458 24.527887 +142.041 1.884957 +153.0331 0.314225 +153.0459 0.131512 +155.049 0.363208 +180.044 0.757486 +182.0598 0.425075 +188.0506 0.443591 +191.0612 0.34802 +213.0461 0.191175 +214.0538 0.225873 +215.0616 100 +217.0769 0.134353 +228.0694 0.580253 +229.0773 0.210736 +240.0568 27.781725 +242.0724 31.014943 +253.0645 0.117369 +256.0761 0.188022 +257.0837 0.101107 + +# SampleName = Clarithromycin N-Oxide +# InChI = InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 +# InChIKey = KDRPFIWYMNONLJ-KCBOHYOISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01811199990697787 +# MSLevel = MS2 +# IonizedPrecursorMass = 764.4791 +# NumPeaks = 182 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000001001000001001000011010000000000110011101110110011000001001101110011011101100011100110111010110111010111111110111000000000000000000000000000 +55.0178 0.604113 +55.0542 7.111172 +56.0495 0.735613 +57.0335 6.061466 +57.0699 3.427957 +58.0651 2.384543 +59.0491 1.158511 +60.0444 0.842911 +62.06 1.488787 +65.0386 1.685772 +67.0542 18.712792 +67.9893 0.171593 +68.0494 0.269128 +69.0335 4.657143 +69.0699 16.650814 +70.0651 6.271815 +71.0491 1.629616 +71.073 0.831534 +71.0855 0.32051 +72.0443 1.342343 +72.0807 2.529689 +73.0284 0.24933 +73.0522 0.216219 +73.0647 1.07869 +74.06 0.347444 +77.0383 0.415219 +79.0542 3.552636 +81.0699 7.507397 +82.0652 0.563127 +83.0491 37.457114 +84.0808 6.423334 +85.0284 3.711774 +85.0648 4.114185 +86.06 2.883014 +87.0441 0.664419 +87.0679 0.373318 +87.0805 0.289028 +88.0757 2.093376 +91.0542 2.788184 +93.0699 4.80406 +95.0491 9.739856 +95.0855 8.834604 +97.0284 0.7178 +97.0648 12.111311 +98.0601 0.243347 +98.0964 2.836247 +99.0441 0.226249 +99.0804 1.235296 +99.1041 0.216232 +100.0757 0.350401 +100.112 2.941752 +101.0234 0.376925 +101.0597 0.592139 +102.0913 0.548853 +103.0542 0.345095 +105.0699 5.535806 +106.0777 0.255881 +107.0855 7.92834 +108.0569 0.193118 +109.0648 14.613812 +109.1012 14.771514 +110.0964 0.197608 +111.044 1.772096 +111.0804 2.39968 +111.1169 0.276799 +113.0597 11.7301 +113.0961 1.350448 +114.0914 2.227835 +115.0754 0.801073 +116.0706 0.718102 +116.1069 0.567086 +117.0698 0.661439 +119.0856 8.830262 +121.1012 24.959123 +122.0727 0.377105 +123.0804 100 +124.0883 0.200876 +125.0597 1.812723 +125.0961 7.23641 +126.0913 0.186792 +127.0753 1.971686 +127.1117 0.813671 +128.107 2.63024 +129.0547 0.178285 +129.0698 0.305806 +129.091 0.184278 +129.1147 0.297946 +131.0855 1.324644 +132.0655 2.802281 +133.0759 0.544074 +133.1011 2.483937 +135.0804 2.034381 +135.1167 2.427521 +136.0883 0.445167 +137.0961 18.813365 +139.0753 1.065241 +139.1117 1.462057 +140.107 0.502499 +141.0545 0.340653 +141.091 0.34866 +142.0777 0.335582 +143.0703 0.259591 +143.0857 0.370392 +144.0934 0.668217 +145.1011 2.036521 +147.0804 1.451839 +147.1168 4.99637 +149.0961 1.497912 +149.1325 3.507302 +150.1041 0.107322 +151.0754 3.791939 +151.1118 2.851337 +152.0831 0.172291 +153.091 1.962271 +153.1274 0.313748 +155.1066 0.611743 +156.0933 0.252224 +156.102 0.368455 +157.1012 1.627135 +158.1091 0.419825 +158.1174 0.217177 +159.1168 3.963037 +160.0881 0.307549 +161.0961 0.862116 +161.1324 0.840757 +163.0753 0.49697 +163.1117 3.906302 +163.1481 0.277842 +164.1196 0.632501 +165.091 3.363899 +165.1274 2.705818 +167.1069 0.193816 +167.1427 0.381634 +169.0858 0.250105 +169.1012 0.250496 +170.1092 0.444981 +171.1015 0.174636 +171.1167 0.663942 +172.1247 0.710479 +173.096 0.343944 +173.1326 1.243395 +174.1042 0.222496 +174.1124 0.924861 +175.1118 3.607227 +175.148 0.263227 +176.1194 0.255565 +177.1274 2.97147 +179.1068 0.603614 +179.1428 0.182048 +181.0858 0.469966 +181.1222 0.422262 +183.1017 0.338997 +183.1166 0.197253 +185.1324 0.616928 +187.1119 0.273061 +187.1481 1.789637 +188.1197 0.180893 +189.1273 0.510782 +191.1068 0.308624 +191.1428 0.240723 +193.1224 2.174746 +195.1379 0.599246 +197.1325 0.269249 +199.1484 0.101813 +200.1194 0.217937 +201.1275 0.303596 +201.1638 0.262172 +203.1065 0.423129 +203.1429 0.503115 +205.159 0.705604 +210.1404 0.254744 +211.1328 0.224334 +213.1273 0.197935 +215.1431 0.484789 +221.1169 0.225991 +221.1537 0.293974 +225.1636 0.202692 +229.1587 0.236558 +231.1379 0.165067 +233.1531 0.408593 +249.1485 0.164924 +251.164 0.200025 + +# SampleName = Naftifine +# InChI = InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3 +# InChIKey = OZGNYLLQHRPOBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000110000001000001110001000000100100000010010000000000001000001100101001011010111101000000000000000000000000000 +91.0542 0.290265 +115.0541 1.035133 +117.0698 100 +141.0698 35.659059 +146.0964 0.523562 +165.0699 0.151074 +170.0964 2.301623 +257.1325 0.176249 +288.1746 1.251005 + +# SampleName = Norfenfluramine +# InChI = InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3 +# InChIKey = MLBHFBKZUPLWBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039956000023266824 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.0995 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000010110001100100000010000000000010000000001000101100011010111101000000000000000000000000000 +57.0134 0.106713 +63.0228 0.111183 +75.0229 0.314092 +83.0291 0.607707 +89.0385 0.386408 +90.0464 0.546073 +95.0291 0.167566 +99.0229 0.228068 +109.0448 60.522401 +119.0291 0.962265 +123.0353 0.132053 +133.0258 0.267096 +137.0397 0.520532 +139.0353 6.791281 +146.0527 0.23322 +147.0353 5.236304 +155.0604 0.156375 +158.0338 0.158391 +159.0415 100 + +# SampleName = Naftifine +# InChI = InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3 +# InChIKey = OZGNYLLQHRPOBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000110000001000001110001000000100100000010010000000000001000001100101001011010111101000000000000000000000000000 +50.015 0.121683 +51.0228 0.137321 +62.0149 0.117569 +63.0227 0.354566 +65.0385 1.323419 +78.0464 0.121896 +89.0385 0.405107 +91.0542 42.175218 +114.0461 0.138036 +115.0542 100 +116.062 2.865962 +117.0698 39.743881 +133.0647 0.153637 +139.0541 0.273624 +140.0617 0.141336 +141.0698 58.594013 +143.0603 0.155971 + +# SampleName = Venlafaxine N-Oxide +# InChI = InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = LASJEFFANGIOGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001001000010010000000000110001101100100101010000000110100110010101111001000001101011111111011011111111111000000000000000000000000000 +50.015 0.287873 +51.0227 0.197955 +52.0307 0.109817 +53.0386 1.923395 +55.0178 0.509958 +55.0542 0.769306 +57.0335 0.192923 +58.0651 0.585596 +62.06 0.468309 +65.0385 1.281547 +67.0542 0.281846 +69.0699 0.130674 +77.0385 4.128283 +78.0464 6.906743 +79.0178 0.25415 +79.0542 3.027768 +81.0335 0.327887 +81.0699 5.862755 +91.0542 15.585646 +93.0699 1.20238 +94.0413 0.220813 +95.0491 7.249327 +99.0804 0.705797 +103.0542 1.237497 +104.0619 0.120288 +105.0447 3.73725 +105.0698 1.415011 +106.0413 2.604722 +107.0491 0.485486 +109.0647 0.282871 +115.0542 0.365821 +117.0701 0.151445 +119.049 0.163805 +119.0605 0.110402 +120.057 0.31109 +120.0807 0.214967 +121.0647 100 +128.0619 0.129805 +131.049 0.125632 +132.0568 0.233494 +132.0808 0.107286 +133.0648 0.153442 +134.0964 0.158581 +135.0804 0.610778 +144.0569 0.170603 +145.0647 0.125531 +146.0965 0.34972 +147.0804 0.341251 +147.104 0.136783 +148.0756 1.128303 +158.0727 0.250971 +159.0806 0.15475 +162.0915 0.136905 +163.0988 0.21302 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.035 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +59.0138 31.844495 +65.0397 65.190303 +67.0189 1.852819 +75.024 7.920763 +93.0346 100 +94.038 0.540519 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.035 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +59.0138 25.229747 +65.0397 22.979999 +67.019 0.473172 +75.0241 2.078769 +93.0346 100 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021720000006553164 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0812 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +57.9758 47.342258 +64.0068 0.161503 +65.0146 3.332296 +65.9986 0.965296 +71.9677 0.248102 +74.0039 0.158739 +77.0148 0.259349 +79.0066 0.13577 +81.9758 4.976798 +89.0147 0.452272 +90.0224 5.011587 +91.0303 0.751009 +94.9836 1.701617 +101.0146 1.001691 +102.0224 0.806668 +106.0174 0.630612 +106.9839 0.134154 +107.9789 0.105907 +108.9867 2.754687 +116.0257 0.895794 +117.0097 0.668839 +118.0177 0.154846 +121.9947 0.145254 +128.0257 0.560203 +129.0334 0.535099 +132.9867 2.053426 +133.9946 5.833802 +135.0025 1.556053 +158.0362 0.481555 +159.9978 49.51371 +161.0056 45.115273 +162.0135 0.274756 +189.0006 100 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026279999985945324 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0958 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +147.0791 0.105679 +158.0349 0.145577 +159.0428 19.103314 +160.0506 0.936809 +163.0199 0.560339 +164.0278 1.127699 +165.0357 0.313009 +177.0358 0.11756 +179.0514 0.544925 +190.0071 0.973189 +191.0149 77.92638 +192.0226 57.798588 +204.0226 0.206142 +205.0306 0.532719 +206.0747 0.329605 +223.0412 0.719308 +234.0697 100 +266.0971 0.18048 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026279999985945324 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0958 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +69.0083 0.216861 +77.0258 0.268715 +79.0417 0.35833 +90.0339 0.155684 +92.0369 0.461669 +95.0366 0.147078 +96.0028 0.695296 +96.0445 0.12119 +97.0107 0.105584 +103.0417 0.486623 +104.0369 1.767548 +105.0448 0.971224 +106.0527 0.178574 +108.9981 0.51474 +111.0137 0.33793 +112.0216 0.175352 +118.0524 0.227842 +119.0479 5.790914 +120.0319 0.116572 +120.0556 0.387707 +120.9981 2.17109 +122.0059 1.977807 +123.0138 1.117847 +124.0216 0.135485 +130.0401 1.267458 +131.0479 8.509053 +132.0558 0.590778 +133.0636 0.718144 +134.0474 0.230433 +134.0714 0.230806 +135.0012 0.152037 +136.0091 9.64962 +136.993 0.108713 +137.0169 0.915601 +138.0246 0.129732 +146.0712 0.390359 +147.0428 4.308161 +148.0091 0.463297 +149.0169 0.51545 +150.0247 0.624498 +158.0351 1.134543 +159.0428 76.234603 +160.0506 1.4828 +162.0122 0.766249 +163.0199 25.547221 +164.0041 0.5848 +164.0277 5.120525 +165.0357 0.653815 +166.0194 0.472825 +172.0506 0.154253 +176.0276 0.131661 +177.0356 0.177194 +178.0434 0.157552 +179.0512 0.259951 +186.0409 0.186406 +186.066 0.116739 +190.007 1.738111 +191.0148 100 +192.0226 16.634011 +204.0228 0.955625 +205.0306 0.171068 +234.0698 1.513732 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021720000006553164 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0812 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +189.0003 4.424472 +221.0268 4.942725 +232.0554 100 +264.0817 52.118482 + +# SampleName = 5-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20) +# InChIKey = VNQURRWYKFZKJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022572000034415396 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001100000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +164.0504 100 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021720000006553164 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0812 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +50.0036 0.512959 +56.9805 1.293643 +57.9758 100 +63.9625 0.116957 +64.0067 0.507364 +65.0146 12.952886 +65.9987 0.811 +71.9678 0.518852 +74.0038 3.016764 +76.0194 0.742291 +77.0147 0.137178 +79.9728 0.619908 +80.9806 0.15641 +81.9758 14.861153 +83.9789 0.115243 +83.9913 0.159804 +89.0146 1.77642 +90.01 0.41219 +90.0224 2.370144 +91.0302 1.028961 +94.9837 1.231869 +101.0146 3.392568 +102.0225 0.775364 +105.9758 1.641823 +106.0174 0.499463 +106.9835 0.724347 +107.9789 0.157124 +107.9916 0.414554 +108.9868 5.469722 +116.0255 1.244745 +117.0096 0.140672 +120.9994 0.153472 +126.01 0.561523 +127.0179 0.394854 +128.0258 0.456248 +129.0335 2.079916 +132.9868 6.675559 +133.9946 2.892795 +135.0025 5.610563 +156.0207 2.089087 +158.0362 0.211488 +159.9978 58.175097 +161.0056 8.869149 +162.0133 0.148128 +189.0005 8.186583 + +# SampleName = Naftifine +# InChI = InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3 +# InChIKey = OZGNYLLQHRPOBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000110000001000001110001000000100100000010010000000000001000001100101001011010111101000000000000000000000000000 +63.0228 0.106055 +91.0542 1.225764 +115.0543 5.446184 +116.062 0.12767 +117.0698 100 +141.0698 46.040779 +146.0965 0.297127 +170.0964 1.076085 + +# SampleName = 2,3,4,6-Tetrachlorophenol +# InChI = InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H +# InChIKey = VGVRPFIJEJYOFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.96000006680697E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.8787 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +192.9021 1.585146 +228.8788 100 + +# SampleName = 2,3,4,6-Tetrachlorophenol +# InChI = InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H +# InChIKey = VGVRPFIJEJYOFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.96000006680697E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.8787 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +164.9072 0.147644 +192.9021 8.399214 +228.8789 100 + +# SampleName = Eseroline +# InChI = InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3 +# InChIKey = HKGWQUVGHPDEBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000001010000010110000001001000110001001001110110101110001110000001011101111001111011011110111111000000000000000000000000000 +55.0542 0.332581 +57.0335 0.144272 +57.0699 0.919189 +58.0651 0.359647 +59.0491 0.969187 +60.0444 0.787176 +69.0699 0.227778 +71.0491 0.35383 +71.0855 0.201049 +81.0699 0.529062 +83.0491 0.213452 +83.0856 0.189126 +85.0646 0.198741 +87.0441 1.299075 +89.0597 1.332776 +91.0543 0.173502 +95.0492 0.161579 +95.0855 0.382338 +97.0651 0.187876 +99.0441 0.229701 +99.0805 0.3808 +101.0597 1.977939 +105.0697 0.311476 +107.0857 0.305226 +109.0649 0.147397 +109.1013 0.618385 +111.044 1.089758 +113.0597 0.337629 +119.0857 0.676075 +121.1012 0.386425 +123.1167 0.202058 +132.102 0.999858 +133.1011 0.218403 +135.0806 0.306188 +135.1165 0.264844 +139.0185 0.233451 +145.1013 1.166966 +147.1168 0.192059 +149.0961 0.240806 +159.0805 0.186626 +159.1168 0.818184 +161.0262 1.201003 +161.1326 2.673484 +162.055 5.851223 +162.0914 100 +163.0752 0.226336 +163.1121 0.265469 +163.1479 0.259267 +175.0056 1.133266 +175.0417 0.782753 +175.1482 0.360272 +176.107 9.763593 +177.021 0.247152 +179.0498 0.238835 +186.0786 0.229509 +187.0053 2.703963 +188.071 0.271093 +188.1071 2.252253 +191.0004 2.311721 +191.0364 0.268017 +191.1431 0.303544 +201.0915 0.325658 +201.1019 0.884815 +203.1427 0.258209 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02542800001492651 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0189 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +50.0151 2.779138 +51.0229 1.542558 +52.0182 0.723623 +53.0022 0.806819 +53.0386 0.86276 +60.984 0.956929 +61.0072 1.089999 +61.9791 0.156125 +62.0151 2.780884 +63.0229 18.744088 +65.0386 8.228014 +66.0464 0.29527 +72.9839 0.88611 +74.015 1.998272 +75.0229 3.786996 +76.0181 1.005537 +76.0306 0.949458 +77.0385 1.524189 +78.0339 0.567191 +78.0463 0.46177 +81.0335 0.373395 +84.9839 1.946289 +86.015 1.321379 +86.9996 0.364366 +87.0229 7.250659 +88.0182 2.103834 +88.0307 2.086073 +89.0386 32.210478 +90.0338 1.792034 +90.0464 1.777395 +91.0542 1.994407 +95.0491 2.952967 +98.0151 1.295974 +99.0229 1.995934 +101.0386 0.462405 +102.0464 1.829733 +103.0542 0.159274 +104.0496 0.35648 +105.0447 1.59218 +113.0386 43.149232 +114.0338 6.015348 +114.0464 2.686115 +115.0542 23.739832 +116.0494 7.258307 +117.0572 1.304801 +118.0412 0.51544 +119.0491 0.598127 +123.0228 1.447759 +125.0385 0.757127 +126.0464 3.998585 +127.0417 0.806839 +127.054 0.643813 +128.0494 3.228773 +129.0447 1.621637 +132.0443 0.936255 +132.0571 1.179507 +134.0601 0.413092 +137.0386 3.539538 +138.0464 4.118341 +139.0542 100 +140.0494 82.016661 +141.0572 0.729451 +141.0698 0.42169 +142.0412 0.37879 +143.0492 0.166751 +145.0647 0.490295 +146.0598 0.56148 +149.0385 0.93539 +150.0464 3.937499 +151.0417 0.84545 +151.0541 0.131479 +152.0494 0.378928 +152.0619 0.100525 +153.0572 0.149902 +154.0651 0.425949 +155.0603 0.697996 +156.0571 0.467757 +158.06 0.360724 +164.0494 9.068063 +165.0573 4.21707 +166.0651 49.908775 +167.0729 17.825873 +169.0526 0.116127 +169.0647 0.74561 +170.036 0.458343 +170.0601 0.28833 +175.0414 1.177857 +176.0495 0.303543 +177.0573 2.054239 +178.0652 0.606117 +179.0605 0.162861 +183.0682 0.141322 +184.0753 0.488444 +185.0597 0.156395 +194.0604 0.69784 +195.0678 0.380631 +204.0555 0.31994 + +# SampleName = N-Nitrosodimethylamine (NDMA) +# InChI = InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3 +# InChIKey = UMFJAHHVKNCGLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000001993714 +# MSLevel = MS2 +# IonizedPrecursorMass = 75.0553 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110010000000000010000001100000001000000000100001010010100000100000000000100000110000001010110010000000000000000000000000000 +57.0447 0.297753 +58.0526 2.216009 +75.0553 100 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034736000003476875 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0495 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +50.015 1.24443 +51.0228 0.644843 +53.0021 0.782266 +53.0385 10.356558 +55.0178 1.440211 +63.0228 0.682414 +64.0306 0.572846 +65.0384 100 +67.0541 0.259993 +68.9969 0.390029 +77.0384 21.91695 +79.0541 7.555941 +80.0255 0.927794 +81.0333 1.397198 +91.054 0.597585 +92.0255 24.629289 +93.0334 12.252087 +94.0412 0.800108 +95.049 37.23041 +98.0361 0.659602 +105.0333 11.089472 +105.0446 25.18225 +106.0415 0.259354 +107.049 0.806055 +108.0204 0.107211 +109.0646 0.184313 +110.036 0.203767 +111.0439 11.798228 +120.0204 3.012789 +121.0282 37.724748 +121.0394 31.042566 +122.0365 0.204317 +133.0282 11.629406 +135.0438 15.237785 +138.0309 1.307184 +149.0231 25.133629 +163.0387 7.268255 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034736000003476875 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0495 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +50.0151 4.450464 +51.0229 2.853089 +53.0021 1.980487 +53.0385 7.373096 +54.0463 0.663762 +55.0178 0.800065 +62.0149 0.2623 +63.0228 4.371088 +64.0307 4.795635 +65.0385 100 +67.0541 0.204859 +67.9891 0.405579 +68.997 0.224495 +77.0384 21.065 +79.0541 1.229075 +80.0255 0.25969 +81.0333 1.498112 +91.0541 0.448059 +92.0255 39.804349 +93.0334 2.101605 +94.0412 0.632467 +95.049 26.199599 +98.0361 0.163949 +105.0333 2.743153 +105.0446 18.649157 +109.0646 0.230843 +111.0439 3.095201 +120.0205 0.619521 +121.0282 3.497815 +121.0395 6.2646 +133.0282 0.747587 +135.0438 0.884499 +138.0308 0.370783 +149.0232 0.83114 + +# SampleName = 2-Phenylpiperidine-2-acetamide +# InChI = InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16) +# InChIKey = LJLMNWPXAYKPGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000010000000000001000000001001010100000001110000110100010000011100001110110001011010000011100101101101101011110011111000000000000000000000000000 +56.0493 0.239458 +84.0807 100 +136.0757 1.543726 +202.1226 0.698908 +219.1492 83.512868 + +# SampleName = 2-Phenylpiperidine-2-acetamide +# InChI = InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16) +# InChIKey = LJLMNWPXAYKPGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000010000000000001000000001001010100000001110000110100010000011100001110110001011010000011100101101101101011110011111000000000000000000000000000 +53.0022 0.573494 +53.0386 0.763034 +54.0338 1.195648 +55.0543 14.731794 +56.0495 100 +57.0699 0.798125 +65.0386 3.613603 +67.0542 7.304597 +68.0495 2.720737 +69.0573 5.701575 +80.0494 0.361085 +82.0651 2.473677 +84.0808 68.410442 +91.0542 3.539075 +115.0542 0.824086 +128.0619 0.468994 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03064800000629475 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0942 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +102.0348 0.327283 +127.0296 0.338008 +242.0726 0.863173 +256.0884 0.273705 +257.083 0.377457 +284.0941 100 + +# SampleName = Naftifine +# InChI = InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3 +# InChIKey = OZGNYLLQHRPOBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000110000001000001110001000000100100000010010000000000001000001100101001011010111101000000000000000000000000000 +51.0228 0.14359 +65.0385 0.489086 +89.0385 0.159851 +91.0542 30.015981 +114.0462 0.154609 +115.0542 85.028967 +116.062 1.972175 +117.0698 100 +133.0648 0.205643 +139.0539 0.170766 +141.0698 94.555303 +143.0602 0.176865 + +# SampleName = Haloperidol +# InChI = InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 +# InChIKey = LNEPOXFFQSENCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.010875999976178718 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.1474 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010001000000001000000000111001000000110100110010001100000100110011111001010011100011101101011111111011111000000000000000000000000000 +56.0495 0.145875 +71.0291 0.132939 +75.0228 0.271809 +95.029 0.504898 +109.0448 0.695408 +113.0397 0.834896 +123.024 100 +125.0153 0.123016 +135.0604 0.484428 +147.0605 0.184756 +163.0553 0.288336 +165.0711 28.614323 +173.051 0.199342 +206.0733 0.119998 +206.0977 0.591232 + +# SampleName = N-Nitrosodipropylamine (NDPA) +# InChI = InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3 +# InChIKey = YLKFDHTUAUWZPQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.1179 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000001001101101110010100011100000001000100001110001011010110010000000000000000000000000000 +52.0182 0.173618 +53.0022 5.666298 +53.9974 0.951704 +59.0491 0.852522 +67.9893 0.905742 +89.0709 100 +131.118 66.882019 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03064800000629475 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0942 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +50.0036 2.708734 +64.0193 2.291558 +66.0098 54.612022 +68.0255 8.613918 +88.0193 0.655532 +90.035 1.242556 +100.0194 1.055017 +102.0349 41.662301 +113.0272 4.305923 +114.0349 6.556026 +115.0302 8.2787 +126.035 1.065034 +127.0303 4.800097 +139.0303 5.980989 +140.0253 0.864712 +141.0459 100 +142.0411 1.006418 +153.0335 0.797422 +188.0504 2.573823 +213.0459 12.750173 +214.0543 2.231487 +215.0615 22.819723 +238.0412 4.002808 +239.0487 2.507783 +240.0568 42.252231 + +# SampleName = Naftifine +# InChI = InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3 +# InChIKey = OZGNYLLQHRPOBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000110000001000001110001000000100100000010010000000000001000001100101001011010111101000000000000000000000000000 +91.0541 0.235099 +115.0538 0.553189 +117.0698 100 +141.0698 25.279085 +146.0964 0.950701 +165.0699 0.494067 +170.0964 6.475752 +257.1323 0.465488 +288.1746 66.883854 + +# SampleName = Terbinafine +# InChI = InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +# InChIKey = DOMXUEMWDBAQBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02419999998437561 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.206 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010100000000110000001000001110001000000100100000010010000000000001001001100111001011010111101000000000000000000000000000 +50.0151 0.1805 +51.0229 0.110367 +53.0386 1.046381 +55.0543 0.516281 +65.0386 0.187126 +67.0542 0.195365 +77.0385 2.062731 +79.0542 2.78342 +81.0699 0.23967 +91.0542 6.69381 +93.0699 2.651395 +95.0491 3.282562 +103.0542 0.872721 +105.0447 2.188959 +105.0699 0.865976 +106.0778 0.138593 +115.0542 12.959302 +119.0856 0.30665 +139.0542 0.14287 +141.0698 100 +165.0699 0.162577 +178.0779 0.163975 +190.0776 0.172799 +202.0779 0.121339 +203.0855 0.164399 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03064800000629475 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0942 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +50.0036 12.209165 +64.0193 12.238503 +66.0098 100 +68.0255 24.780274 +74.0037 2.270381 +88.0194 4.538537 +89.0145 1.655578 +90.0348 9.077331 +102.0349 15.296206 +113.0272 6.016381 +114.0349 13.216749 +115.0302 11.576263 +139.0302 14.735812 +141.0458 26.704298 +213.0457 9.699287 +238.0411 6.780973 +240.0568 5.386421 + +# SampleName = Uniconazole +# InChI = InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3 +# InChIKey = YNWVFADWVLCOPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000011000000011110110010001000000111101000100010000100000001110111000000010010101101000111010001110111111000000000000000000000000000 +70.0399 1.387369 +274.1111 0.101936 +292.121 100 + +# SampleName = N-Nitrosodipropylamine (NDPA) +# InChI = InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3 +# InChIKey = YLKFDHTUAUWZPQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.1179 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000001001101101110010100011100000001000100001110001011010110010000000000000000000000000000 +52.0182 1.77309 +53.0022 100 +53.9974 12.534058 +54.01 3.017211 +67.9893 10.500599 +78.0087 2.919736 +89.0709 11.396829 + +# SampleName = N-Methyl-N-nitrosotoluene-4-sulphonamide (NTOLS) +# InChI = InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3 +# InChIKey = FFKZOUIEAHOBHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010819999999966967 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.0485 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000010001100100111101100100110100000001000000110001110000001000100000100001010010100000100000100000101010111000001011111111000000000000000000000000000 +53.0386 18.47262 +55.0542 39.691929 +57.0335 4.232825 +57.0699 37.434165 +59.0491 4.198939 +65.0385 2.706026 +67.0542 28.029394 +69.0699 67.103633 +71.0491 10.189954 +71.0855 11.465998 +72.0444 4.379018 +73.0648 3.095229 +77.0385 4.114708 +79.0542 7.899272 +81.0335 9.38444 +81.0699 24.946751 +83.0491 47.659941 +83.0855 27.125126 +85.0648 8.136473 +87.044 3.30048 +88.0216 2.841569 +91.0542 15.965069 +93.0699 10.886066 +95.0492 100 +95.0856 52.845442 +96.0525 85.691465 +97.0649 6.200139 +99.0441 9.751375 +99.0805 3.054566 +101.0597 70.774921 +103.0753 1.937302 +105.0447 16.530478 +105.0699 2.532724 +106.0481 33.026102 +107.0855 9.678762 +109.0648 11.970413 +111.0441 23.623267 +111.0805 2.945163 +113.0597 2.78832 +116.0528 2.066068 +121.0285 80.558245 +123.0804 4.987995 +127.0755 3.299512 +129.0546 48.212764 +130.982 2.652777 +137.0599 2.930641 +141.0005 49.338742 +142.0039 71.496205 +145.0511 7.629153 +147.0653 7.573 +155.0703 3.698397 +158.0271 4.075982 +169.0274 4.326737 +171.0266 1.920843 +173.0223 9.482224 +189.0171 13.31326 + +# SampleName = Eseroline +# InChI = InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3 +# InChIKey = HKGWQUVGHPDEBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000001010000010110000001001000110001001001110110101110001110000001011101111001111011011110111111000000000000000000000000000 +51.0229 0.801797 +53.0386 2.773655 +55.0178 0.974678 +55.0543 17.736102 +56.0494 0.668746 +57.0699 3.4199 +58.0651 2.615308 +59.0491 2.784137 +60.0443 2.278908 +65.0386 1.963473 +67.0543 6.861882 +69.0335 0.938201 +69.0699 6.278808 +77.0383 0.504809 +78.0462 0.480491 +79.0542 11.307472 +81.0334 0.587127 +81.0699 8.406357 +83.0491 7.368648 +83.0855 0.513055 +85.065 0.569098 +86.0963 0.895295 +87.044 0.489575 +91.0543 12.424845 +93.07 12.287462 +94.0651 0.435069 +95.0492 6.789627 +95.0855 2.957298 +97.0076 2.963587 +99.044 0.461484 +103.0543 3.071481 +105.0448 4.239726 +105.0699 17.882988 +106.0651 2.975187 +107.0491 2.08073 +107.0729 1.740697 +107.0855 8.111466 +109.0649 3.020888 +111.0233 0.516549 +111.0441 2.017 +113.0596 0.554843 +115.0543 3.003139 +116.0625 0.437725 +117.0572 0.709416 +117.0699 4.303456 +119.0856 17.552319 +120.0808 1.717357 +121.0284 2.324889 +121.0649 5.501469 +121.1012 9.983816 +123.0804 0.697397 +128.0621 1.605969 +129.0699 4.133788 +130.0651 0.793271 +130.0777 1.018423 +131.0492 1.066919 +131.0856 5.066539 +132.0808 1.955227 +133.0648 1.870812 +133.1012 13.74305 +134.0601 45.048622 +134.0965 8.206782 +135.0677 1.885627 +135.0805 1.943487 +135.1169 1.783743 +141.0702 0.549811 +142.078 0.830308 +143.0857 1.699049 +144.0811 0.954833 +145.0649 2.25473 +145.0886 1.907429 +145.1013 5.664567 +146.0602 14.034448 +147.0679 100 +148.0758 4.655648 +155.0602 0.600684 +155.0858 0.845681 +157.1012 0.534718 +159.0806 1.801352 +159.117 0.88104 +160.0758 11.058841 +160.1122 0.812139 +160.1247 0.895016 +161.0836 28.470982 +161.0959 3.06631 +161.1325 4.602679 +162.0551 24.591275 +162.0914 59.110463 +163.1121 0.476578 +170.1093 2.26633 +172.0757 2.583723 +173.0836 11.25688 +173.0962 2.223704 +174.0912 0.629474 +175.1121 0.625701 +175.1479 0.963358 +176.0705 1.842441 +176.1072 6.407386 +187.1119 2.031116 +188.107 4.284169 +188.1198 0.79383 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +51.0229 0.592085 +53.0021 0.163144 +57.0699 43.322202 +59.0491 2.661629 +65.0386 1.591921 +71.0855 6.224787 +74.0964 0.658335 +76.0306 0.765262 +87.0441 4.337295 +89.0709 0.25848 +101.0597 3.460215 +117.0908 1.607967 +119.0855 0.161767 +161.096 0.220266 +279.0934 100 + +# SampleName = Eseroline +# InChI = InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3 +# InChIKey = HKGWQUVGHPDEBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000001010000010110000001001000110001001001110110101110001110000001011101111001111011011110111111000000000000000000000000000 +53.0385 1.278969 +55.0178 1.20294 +55.0543 9.712684 +56.0494 0.496749 +57.0335 0.474723 +57.0699 4.449002 +58.0652 2.386171 +59.0491 1.480586 +60.0444 2.30309 +67.0542 3.923851 +69.0334 1.407648 +69.0699 5.013665 +71.049 0.381884 +77.0383 0.445451 +79.0542 4.490639 +81.0699 6.294083 +83.0491 5.749224 +85.0648 0.519838 +86.0964 1.539998 +87.0441 0.528919 +91.0543 3.217757 +93.07 5.964173 +95.0492 4.649846 +95.0856 3.057777 +97.0076 0.640692 +97.0651 0.378406 +101.0598 1.641628 +105.0448 2.724003 +105.07 8.56394 +107.0491 0.39396 +107.0854 5.338551 +109.0649 1.320799 +109.1013 1.239843 +111.0233 1.262546 +111.044 2.823507 +113.0596 1.183425 +117.0699 2.110071 +119.0856 11.439808 +121.0286 0.589297 +121.0649 2.282127 +121.1012 10.452783 +123.0803 1.640179 +127.0755 0.628036 +129.07 0.541477 +131.0857 3.589884 +132.0808 0.559833 +133.0649 0.719426 +133.1012 9.764368 +134.0601 17.241972 +134.0965 3.887141 +135.0805 1.912222 +135.1169 2.450994 +141.0702 0.305565 +142.0778 0.327205 +143.0856 1.437982 +144.0806 0.47279 +145.0646 0.573068 +145.0888 0.392994 +145.1013 3.492408 +146.06 1.187869 +147.0679 41.953144 +147.1169 3.398797 +148.0756 3.395029 +149.0961 0.73865 +155.0596 0.322761 +155.0856 0.416855 +157.1011 0.621854 +158.0727 0.290881 +159.0804 0.747538 +159.117 2.345404 +160.0758 4.222461 +160.1124 0.475206 +160.1247 0.533169 +161.0836 16.132064 +161.096 3.61761 +161.1325 7.101806 +162.0551 43.264766 +162.0914 100 +163.1119 1.229989 +170.1091 2.040515 +173.0837 5.200018 +173.096 0.749857 +173.1327 0.601373 +174.0914 0.459072 +175.1116 0.477621 +175.1482 2.534172 +176.0707 2.043606 +176.1071 16.65992 +177.0211 0.564276 +186.0782 0.368842 +187.1119 2.179144 +188.0706 1.347559 +188.1071 7.094078 +188.1199 1.864402 + +# SampleName = Eseroline +# InChI = InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3 +# InChIKey = HKGWQUVGHPDEBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000001010000010110000001001000110001001001110110101110001110000001011101111001111011011110111111000000000000000000000000000 +53.0387 0.649251 +55.0542 2.79956 +57.0699 2.468117 +58.0652 1.844415 +59.0492 1.838686 +60.0444 1.259378 +67.0542 1.165719 +69.0334 0.418742 +69.0699 1.855814 +71.0491 0.864637 +71.0855 0.289396 +74.0965 0.200263 +79.0542 0.733974 +81.0699 2.002173 +83.0491 2.340891 +83.0855 0.24271 +85.0648 0.357449 +86.0964 0.360256 +87.0442 0.921405 +89.0597 0.357048 +91.0542 0.364094 +93.07 1.4196 +95.0492 1.765822 +95.0855 1.903302 +97.0076 0.188062 +97.0647 0.241221 +99.044 0.354585 +99.0804 0.178782 +101.0598 2.297814 +105.0448 1.295982 +105.0699 2.470294 +107.0856 1.850143 +109.0648 0.276508 +109.1011 1.341523 +111.0233 0.363235 +111.0441 3.029095 +111.0804 0.201581 +113.0597 0.680414 +117.0699 0.385403 +119.0856 3.45958 +121.0649 0.965685 +121.1013 3.802079 +123.0805 0.764105 +123.1166 0.254511 +127.0752 0.224609 +131.0855 1.202495 +132.0811 0.210001 +132.1019 0.814572 +133.1011 2.262756 +134.0601 2.259777 +134.0964 0.318038 +135.0805 0.827518 +135.1169 0.699374 +139.0185 0.272612 +143.0858 0.294151 +145.1011 2.305891 +147.0678 3.89293 +147.1168 0.405395 +148.0758 1.23973 +149.0962 0.694906 +151.0052 0.287277 +159.0108 1.012085 +159.0803 0.425674 +159.117 1.231137 +160.0756 0.966316 +161.0262 1.763015 +161.0836 3.018841 +161.0962 1.273241 +161.1327 3.481978 +162.055 34.096693 +162.0914 100 +163.0755 0.420003 +163.1117 0.909548 +163.1484 0.17208 +173.0832 0.741535 +173.0958 0.369708 +173.1329 0.387867 +174.0914 0.272784 +175.0047 0.237898 +175.1483 1.352349 +176.0705 2.172878 +176.1071 17.480178 +177.0212 0.894024 +186.0787 0.257719 +187.1119 0.274102 +188.0705 1.07504 +188.1071 7.645573 +189.0207 0.370051 +190.0864 0.838802 +191 0.198373 +201.1018 0.191842 + +# SampleName = 2-Phenylpiperidine-2-acetamide +# InChI = InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16) +# InChIKey = LJLMNWPXAYKPGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000010000000000001000000001001010100000001110000110100010000011100001110110001011010000011100101101101101011110011111000000000000000000000000000 +55.0542 0.638736 +56.0495 6.399561 +67.0542 0.577991 +69.0573 0.112428 +82.0653 0.207462 +84.0807 100 +91.0542 0.719572 +174.1275 0.109486 + +# SampleName = 2-Phenylpiperidine-2-acetamide +# InChI = InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16) +# InChIKey = LJLMNWPXAYKPGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000010000000000001000000001001010100000001110000110100010000011100001110110001011010000011100101101101101011110011111000000000000000000000000000 +55.0542 1.599831 +56.0495 14.924265 +57.0699 0.181822 +65.0386 0.111055 +67.0542 1.268922 +69.0573 0.269932 +82.0652 0.420581 +84.0807 100 +91.0542 0.961638 +129.0696 0.102797 + +# SampleName = R-Deprenyl N-Oxide +# InChI = InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 +# InChIKey = IVFPCTFUZXEDKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000100010000000000001000000000000000000000000000000001000000010000000000000110000001100000101000000001100110010010100001001000001000001000111001011010111111000000000000000000000000000 +50.0152 3.497592 +51.023 4.830055 +53.0022 3.798428 +53.0386 0.56689 +53.9975 0.849311 +56.0495 0.654766 +58.0652 0.100608 +61.0073 0.475188 +62.0151 2.226899 +63.023 11.782448 +65.0386 100 +67.9893 0.751353 +68.0495 2.111425 +75.0229 0.238888 +77.0386 1.242724 +78.0086 0.27389 +78.0464 1.495828 +79.0542 0.113676 +89.0386 0.845353 +90.0465 0.112017 +91.0543 48.341754 +95.0492 1.793715 +102.0466 0.105913 +103.0543 0.984439 +105.0448 0.914844 +115.0543 0.303477 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03101599997989979 +# MSLevel = MS2 +# IonizedPrecursorMass = 530.1911 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +56.0495 0.436931 +78.0338 0.103161 +80.0494 0.143285 +83.0602 0.294905 +91.0542 0.666301 +104.0494 1.518585 +105.0447 0.338181 +106.0651 0.303735 +107.0727 0.206913 +117.0573 0.20306 +118.0651 0.113375 +119.0492 0.183884 +129.0447 0.133356 +130.0651 0.482424 +131.0603 1.898747 +132.0681 1.305054 +133.0758 0.131826 +134.06 0.143074 +142.0527 0.241415 +143.0604 0.160013 +144.0682 0.153626 +147.0677 0.154042 +155.0602 0.355493 +156.0555 0.607907 +156.068 0.371807 +157.0759 1.154617 +158.0712 1.517856 +159.0552 0.411665 +159.0916 0.1295 +171.079 1.364009 +174.066 0.895863 +176.0819 0.140062 +182.0711 0.454931 +183.0792 0.935711 +184.0867 0.253213 +185.0708 0.662868 +188.0319 0.2079 +193.0761 0.166342 +194.0647 0.148636 +194.0715 0.142861 +195.0802 0.216675 +196.057 0.252829 +198.0524 1.524317 +200.0554 0.19118 +206.0711 0.11844 +207.0791 0.122846 +207.0916 0.314422 +208.087 0.67097 +213.0632 0.361531 +214.0711 1.012685 +217.0764 0.201311 +218.0709 0.119139 +218.0831 0.106603 +219.0791 0.536678 +220.0871 0.745965 +221.0823 0.168864 +221.0947 0.997748 +223.0675 0.152024 +225.0634 1.536548 +226.0714 0.580611 +232.0865 0.413792 +233.0821 0.31832 +233.0947 0.654844 +234.1025 9.05353 +235.0977 0.922596 +236.1185 0.170343 +241.0821 1.718805 +242.0895 0.40191 +243.0736 1.640472 +244.0737 0.257407 +244.0868 2.491412 +245.0822 3.509818 +245.0947 2.649547 +246.09 17.650591 +247.0977 0.90096 +249.071 0.302593 +257.0821 0.184008 +258.061 0.305871 +258.0893 0.196976 +259.0977 100 +260.1056 37.708135 +261.1133 76.118716 +263.1289 2.504255 +268.069 1.467709 +272.0816 0.490205 +272.0933 0.158249 +278.0805 0.303297 +286.1083 0.106783 +289.1082 4.212279 +307.1189 2.66197 +337.103 0.199932 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01698399989891186 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.1765 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +50.0036 14.723432 +52.0193 3.630255 +64.0067 1.509024 +64.0193 1.183216 +65.0145 20.636131 +65.9985 3.137066 +67.0302 7.920087 +68.9958 8.109959 +74.0037 6.132226 +79.0303 6.913606 +81.0458 100 +88.0193 1.315968 +92.0254 10.471814 +92.9956 1.140824 +98.0035 11.179554 +100.019 0.715702 +103.0301 5.623711 +105.0457 3.671056 +112.0068 3.969597 +115.0301 1.605353 +116.0505 3.182842 +118.0099 3.720017 +129.0585 1.027378 +130.017 0.707143 +130.0407 1.2274 +130.0662 1.41369 +131.0617 3.123731 +136.0066 4.756948 +136.0193 1.195954 +139.0301 1.142018 +141.0462 2.803098 +152.038 1.146595 +153.0459 7.368184 +155.0489 7.839481 +158.0222 0.950753 +163.0301 1.164906 +169.0522 1.053252 +171.0363 1.245512 +171.0676 4.582998 +178.0409 1.116741 +183.0171 0.884875 +185.0332 3.235783 +186.0171 1.087086 +198.0412 0.891443 +211.013 0.741575 +211.0489 1.100421 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01698399989891186 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.1765 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +528.1766 100 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01698399989891186 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.1765 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +50.0035 0.611636 +52.0193 2.704063 +65.0146 3.597793 +65.9986 0.828252 +67.0302 3.089396 +68.9958 4.34783 +74.0039 0.373225 +79.0302 3.809206 +81.0458 34.424664 +88.0193 0.350263 +92.0256 2.36259 +98.0036 1.514067 +105.0459 0.751472 +112.0067 0.418252 +116.0506 6.502236 +118.0101 2.338462 +129.0589 0.39825 +130.054 1.100479 +130.0662 13.096411 +131.0614 12.898452 +138.0162 1.481866 +139.0302 0.699897 +140.0256 0.618722 +141.0459 2.345907 +144.0568 4.565432 +151.0303 2.810711 +153.0459 7.379642 +155.0489 10.331893 +155.0615 1.747994 +156.0257 0.658099 +157.0405 1.5634 +157.077 8.114969 +158.0222 3.121059 +160.0379 7.458933 +169.052 0.393765 +171.0365 5.396016 +171.0676 72.692528 +173.0519 8.494024 +175.0488 1.74629 +176.0316 1.636592 +177.0266 0.441214 +178.041 8.334903 +179.0491 0.833454 +180.0568 6.703334 +183.0174 0.376185 +183.0363 1.948285 +185.0159 0.42184 +185.0331 7.481895 +186.0165 1.260497 +187.0488 6.508874 +191.0062 0.591455 +191.0427 2.690339 +193.0582 24.312795 +193.077 6.840121 +196.0382 3.840869 +198.0403 10.643766 +198.0471 1.926579 +199.0315 7.358922 +199.0488 1.743599 +200.0203 0.622579 +200.0444 0.453951 +200.0631 4.480311 +203.0433 4.815684 +206.0359 2.533461 +211.0128 4.740519 +211.0488 8.364592 +212.033 2.285721 +212.0578 0.467764 +213.0647 43.066865 +218.0536 7.218996 +219.0377 6.854023 +220.0692 3.181604 +222.0409 0.666351 +223.0365 5.654699 +223.0489 5.798841 +224.0202 5.348657 +224.0445 1.334227 +225.0283 0.518711 +225.0511 0.391254 +226.0433 2.593199 +234.1037 0.413408 +236.0441 2.467445 +237.0484 0.667517 +238.0594 0.640249 +239.0439 11.449055 +240.0754 100 +241.0591 2.933146 +244.0879 1.878053 +246.0488 2.813581 +251.0308 3.469348 +259.0991 0.720079 +266.0547 16.50638 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01698399989891186 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.1765 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +81.0457 0.163546 +240.0754 5.37177 +241.0595 0.135349 +259.0987 0.152128 +261.1144 0.617314 +266.0545 2.786727 +287.0935 0.428956 +328.1067 0.210934 +446.124 0.169316 +485.1705 0.481287 +508.1707 0.43853 +528.1767 100 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01698399989891186 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.1765 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +68.9958 0.308994 +81.0457 2.097136 +116.0507 0.2189 +130.0662 0.394251 +131.0614 0.283318 +144.0566 0.210837 +157.0771 2.932828 +160.0377 0.170576 +171.0677 2.649073 +185.033 0.112431 +187.049 0.107978 +193.0581 0.492824 +196.0511 0.159569 +211.013 0.452282 +211.0489 0.564296 +213.0645 1.978672 +218.0537 0.421466 +219.0375 0.772189 +220.0692 0.246115 +223.0488 0.76396 +226.0423 0.560322 +234.1038 2.033654 +236.0438 0.108717 +238.0597 0.237075 +239.0438 4.758288 +240.0755 100 +241.0594 2.19986 +244.0873 0.384159 +251.0311 1.177707 +259.0987 0.808799 +261.1145 6.698165 +266.0547 38.148344 +273.078 0.109195 +286.1098 0.23335 +287.0936 0.910607 +328.1068 1.52895 +354.1227 0.250433 +381.1336 0.777744 +446.1232 0.290434 +485.1703 1.194228 +488.1643 0.841695 +490.1603 0.305041 +500.182 0.66546 +508.1707 0.589181 +511.1494 0.173894 +528.1763 17.625257 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01698399989891186 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.1765 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +52.0192 0.519445 +65.0145 0.141924 +68.9957 0.641239 +79.0303 0.168655 +81.0458 3.687101 +103.0302 0.11616 +116.0506 1.149628 +144.0567 0.548419 +153.046 0.138403 +155.049 0.65408 +157.0771 4.629534 +158.0224 0.162087 +160.0378 1.214751 +169.0521 0.133686 +170.0722 0.28719 +171.0676 14.367296 +173.0519 0.975535 +178.0411 0.988737 +179.0494 0.103483 +180.0568 1.294157 +185.0332 0.930657 +187.0488 1.291864 +191.0064 0.354966 +191.0428 0.145069 +193.0582 4.869716 +193.077 1.851601 +196.038 0.459858 +196.0515 0.946069 +198.0403 1.452165 +198.0481 0.364925 +199.0314 1.334744 +199.049 0.30976 +200.0201 0.162742 +203.0434 1.09317 +206.036 0.946577 +211.0127 1.002512 +211.0489 2.26106 +212.0332 0.358832 +213.0646 13.274536 +218.0536 2.252707 +219.0376 2.996381 +222.0411 0.119714 +223.0364 0.909413 +223.0489 2.312998 +224.0203 1.019611 +224.0446 0.138567 +225.0273 0.112655 +226.0427 1.483105 +234.1036 1.549014 +236.0445 0.660845 +237.0282 0.332904 +237.0486 0.102729 +238.0598 0.347465 +239.0438 9.461677 +240.0755 100 +241.0594 2.344413 +244.0878 0.712029 +251.031 2.276162 +259.099 0.290335 +265.0463 0.242279 +266.0546 20.176448 +300.0752 0.132424 +315.0757 0.124694 +328.1063 0.382663 +354.1227 0.168196 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.123 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +50.0151 9.032971 +51.0229 12.725669 +52.0182 0.234091 +52.0307 0.227732 +53.0022 5.065876 +53.0386 3.224024 +53.9974 0.854937 +55.0179 1.15525 +61.0073 7.976356 +62.0151 25.40252 +63.0229 100 +64.0182 13.640727 +64.0307 1.546457 +65.0386 12.976539 +66.0339 0.154881 +66.0464 0.5538 +67.0541 0.117417 +67.9893 0.311961 +74.015 4.147042 +75.0229 6.481039 +76.0182 1.180196 +76.0307 3.164324 +77.0385 5.273197 +78.0464 2.935052 +79.0179 1.003417 +79.054 0.162706 +81.0335 0.771956 +86.0151 1.268174 +87.0229 3.211546 +88.0182 2.51044 +88.0307 1.681599 +89.0386 51.122982 +90.0338 3.035608 +90.0464 2.268692 +91.0542 3.666634 +95.0491 8.986618 +98.0151 2.184094 +99.0229 2.644873 +101.0386 0.61084 +102.0464 5.281924 +103.0416 0.123588 +103.0543 0.460139 +104.0495 0.556031 +105.0447 5.377976 +107.049 0.199157 +113.0386 3.56265 +114.0339 2.194574 +114.0466 0.23268 +115.0542 11.120486 +116.0496 1.096858 +119.0491 0.501269 +125.0386 2.849225 +126.0464 8.155563 +127.0415 0.52255 +127.0541 1.909063 +128.062 2.743924 +129.0445 1.077287 +130.0402 0.133115 +132.0443 0.122056 +137.0386 1.223765 +138.0464 0.778176 +139.0542 10.680872 +140.0494 2.532684 +140.062 0.520183 +141.0699 0.219946 +143.0491 0.761994 +145.0646 1.123447 +149.0384 1.803054 +150.0464 25.012174 +151.0543 2.95485 +152.0621 19.858766 +153.0575 0.230063 +153.0699 0.287675 +154.065 0.181892 +155.0603 2.066604 +161.0387 0.983878 +162.0463 1.184376 +163.0542 12.934412 +164.0498 1.606785 +164.062 3.894389 +165.0699 8.57371 +166.065 0.991769 +167.049 0.762244 +167.0728 0.194466 +168.0568 1.968771 +169.0648 13.311701 +170.0599 0.19155 +174.0464 1.859329 +175.0418 0.6769 +175.054 0.269819 +176.062 9.239823 +177.0574 4.216158 +177.0695 1.540226 +178.0652 1.016867 +178.0777 2.007308 +179.0604 4.258976 +180.0807 0.146782 +183.0808 0.180834 +185.0598 0.566378 +187.0543 0.818277 +188.0495 1.617881 +188.0621 0.200919 +189.0698 0.51673 +190.0649 2.266833 +191.0729 1.157933 +193.0651 0.59725 +194.0361 0.192988 +194.0601 0.552904 +196.0518 0.59049 +201.0574 0.780229 +202.0657 0.122835 +204.0556 0.569491 +220.0747 0.143302 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021351999976104707 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1087 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +63.0228 0.309523 +90.0338 0.563997 +113.0384 0.113483 +115.0543 0.363449 +127.0417 0.192603 +139.0541 0.394909 +140.0494 4.473857 +150.0464 0.603417 +153.0572 1.240624 +162.0466 0.115568 +163.0542 11.858203 +164.0494 4.338147 +164.0619 0.337376 +165.0446 0.462705 +165.0567 0.228517 +166.0651 0.610968 +168.0571 0.13994 +175.0414 0.101368 +177.0573 9.322205 +188.0495 3.499549 +189.0573 6.906181 +190.065 100 +191.0602 0.418419 +191.073 0.157959 +193.0522 2.226996 +202.0525 1.771208 +207.068 1.018054 +208.0756 0.811678 +214.0527 0.156229 +215.0603 33.081071 +216.0682 4.417652 +217.0765 0.290446 +221.0471 1.115146 +232.0631 0.10964 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021351999976104707 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1087 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +177.0572 1.153496 +189.0573 0.131886 +190.065 44.468925 +208.0758 4.643824 +215.0604 7.596679 +216.0683 2.418059 +217.076 100 +218.0712 0.655057 +235.0866 1.086651 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021351999976104707 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1087 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +215.0599 0.210259 +217.076 100 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021351999976104707 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1087 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +50.0151 0.724491 +51.023 0.138049 +53.0022 0.724054 +55.0178 0.149815 +61.0072 2.443418 +62.0151 4.020924 +63.0229 25.823411 +64.0182 7.571299 +65.0386 4.107752 +66.0339 0.20134 +66.0464 0.298809 +74.015 5.219258 +75.0103 0.378547 +75.0229 1.180438 +76.0182 0.143454 +76.0307 2.732267 +77.0385 0.175319 +78.0464 0.662936 +81.0334 0.329555 +85.0071 0.784981 +86.015 1.867001 +87.0229 13.41739 +88.0181 6.274775 +88.0306 0.599296 +89.0386 14.215871 +90.0338 5.230948 +90.0464 0.676783 +91.0541 0.649396 +95.049 0.321211 +98.0151 2.932194 +99.0103 0.579817 +99.023 0.876096 +100.0182 0.336293 +100.0307 2.806648 +101.0259 0.313236 +102.0464 1.584666 +103.0417 0.370658 +105.0447 0.141427 +110.015 0.909139 +111.0104 0.708642 +111.0229 3.994413 +112.0181 2.734524 +112.0308 0.14928 +113.0385 32.448624 +114.0338 11.219126 +115.0542 7.126091 +116.0495 1.254017 +118.0412 0.117193 +122.0152 0.621651 +123.0102 0.518244 +123.0228 0.670863 +124.0182 0.423948 +124.0308 1.885085 +125.0386 0.572672 +126.0464 6.806523 +127.0416 3.749568 +132.0443 0.749635 +135.0104 0.124556 +135.0229 0.553665 +136.0184 0.720002 +136.0307 0.47147 +137.0386 23.513117 +138.0338 8.777384 +138.0463 2.738567 +139.0418 0.382084 +139.0542 6.1334 +140.0494 37.336324 +148.0306 0.789511 +149.0386 1.706195 +150.0464 15.837616 +151.0416 3.897287 +152.0495 0.372329 +153.0573 1.419678 +156.057 0.33089 +157.0522 0.165143 +160.0306 0.418207 +161.0385 18.963527 +162.034 5.833768 +162.0463 18.658169 +163.0542 50.645612 +164.0494 37.436357 +165.0447 2.850568 +166.0412 0.90525 +167.049 0.388595 +168.057 0.372977 +170.0601 0.194662 +175.0416 5.413195 +176.0493 0.497603 +177.0573 2.379356 +181.0522 0.560781 +182.0597 0.138182 +183.0552 0.159061 +186.0338 2.625727 +187.0416 6.18455 +188.0494 100 +189.0446 5.642195 +189.0573 6.594893 +190.065 6.388112 +191.0364 0.483592 +193.0522 2.770063 +194.0362 3.785287 +194.0603 0.950586 +202.0524 0.151932 +204.0556 0.95064 +207.0551 0.334294 +207.068 0.519656 +213.0446 5.01812 +214.0526 1.059607 +215.0603 11.825953 +218.0475 0.172421 +219.0315 2.141652 +221.0472 1.092588 +232.0632 0.701083 +246.0419 0.364672 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021351999976104707 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1087 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +61.0072 0.466307 +62.0151 1.06338 +63.0229 7.349373 +64.0182 3.110106 +65.0386 0.634211 +66.0338 0.121562 +74.0149 0.700717 +76.0306 0.367713 +78.0464 0.179324 +81.0334 0.30967 +86.0148 0.295149 +87.0229 1.549129 +88.0181 1.4541 +89.0386 3.291033 +90.0339 5.661613 +91.0542 0.490399 +98.015 0.125541 +100.0307 0.873475 +102.0464 0.610304 +103.0416 0.127396 +111.0228 0.300502 +112.0182 0.275627 +113.0385 10.644856 +114.0338 2.818772 +115.0542 7.698784 +116.0495 1.661508 +124.0307 0.417384 +125.0385 0.189581 +126.0464 3.766186 +127.0416 3.245009 +137.0386 6.299999 +138.0339 1.922851 +138.0464 1.31886 +139.0542 6.144167 +140.0495 52.927149 +148.0306 0.152685 +149.0387 0.36676 +150.0464 16.74075 +151.0416 2.626177 +152.049 0.126599 +153.0573 5.252568 +156.0569 0.173387 +161.0385 3.58559 +162.0464 10.324135 +163.0542 100 +164.0494 56.663177 +165.0447 4.156415 +165.0567 1.051938 +166.0412 0.518937 +166.0651 0.835849 +168.057 0.989574 +170.06 0.329251 +175.0416 5.210422 +176.0495 0.826084 +177.0573 17.019379 +182.06 0.153156 +183.0554 0.470724 +186.0337 0.110292 +187.0417 2.19935 +188.0495 86.216039 +189.0448 6.313215 +189.0572 32.270154 +190.0651 77.210335 +191.0606 0.315097 +193.0522 11.055909 +194.0363 1.487656 +194.06 1.015007 +202.0525 2.872379 +204.0556 1.648776 +207.0563 0.285276 +207.0679 3.582708 +213.0447 2.263765 +214.0525 2.267284 +215.0604 55.359118 +216.0683 1.16002 +218.0479 0.586239 +221.0471 6.312316 +232.0634 1.093451 + +# SampleName = Uniconazole +# InChI = InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3 +# InChIKey = YNWVFADWVLCOPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000011000000011110110010001000000111101000100010000100000001110111000000010010101101000111010001110111111000000000000000000000000000 +50.0151 2.407409 +51.023 4.827189 +53.0022 1.477045 +53.0386 1.616424 +53.9975 0.188325 +61.0072 0.200053 +62.0151 1.795189 +63.0229 9.683349 +64.0308 0.594181 +65.0386 2.694451 +67.9892 0.105722 +70.04 100 +72.9839 5.710339 +74.0151 5.47634 +75.0229 12.86054 +76.0307 1.815664 +77.0385 3.022282 +78.0464 1.405222 +81.0336 0.203989 +84.984 0.940507 +87.0229 0.315364 +88.0307 0.633296 +89.0386 14.709556 +90.0465 2.300691 +91.0543 1.506608 +95.0492 3.990982 +96.984 0.207442 +98.9996 3.969987 +101.0387 0.387087 +102.0464 4.099938 +103.0542 1.098581 +105.0447 2.770865 +113.0385 0.931264 +114.0465 0.570734 +115.0542 11.301906 +117.0574 0.104025 +119.0492 0.170359 +125.0154 1.178385 +126.0464 1.381179 +127.0542 1.493506 +128.0621 5.534691 +129.0104 0.11078 +129.0446 0.760117 +129.0699 0.361334 +131.0492 0.312476 +132.0571 0.209851 +139.0058 0.191736 +139.0543 1.882691 +141.0699 0.494928 +145.065 0.466539 +149.0157 0.439726 +152.0621 2.660407 +153.07 0.87428 +155.0604 1.528928 + +# SampleName = Clobazam +# InChI = InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 +# InChIKey = CXOXHMZGEKVPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03133600000637671 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0738 +# NumPeaks = 161 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001000110000101010011000100010101010011100011001110010100001111110000111100101000111011111111000000000000000000000000000 +50.0151 78.320905 +51.0229 64.088857 +52.0182 4.924057 +52.0307 1.511789 +53.0022 6.421497 +53.0386 24.500547 +54.0464 2.549719 +55.0178 2.347223 +61.0072 2.115712 +61.9792 3.306477 +62.0151 11.678038 +63.0229 100 +64.0181 19.319615 +64.0307 15.500504 +65.0022 7.969011 +65.0259 5.098212 +65.0385 74.070238 +66.01 1.503383 +66.0338 1.570189 +66.0464 12.540328 +67.0416 1.121543 +67.0543 0.437233 +68.9971 15.256703 +72.9839 35.067224 +74.015 18.462339 +75.0228 56.616864 +76.0181 27.395947 +76.0306 5.303702 +77.0385 58.48683 +78.0338 12.731467 +78.0463 4.234362 +79.0415 0.332071 +80.0495 0.613753 +81.0334 4.451875 +84.9839 5.586034 +86.9995 4.755984 +87.0228 2.265734 +88.0181 1.307126 +88.0307 1.972983 +89.0385 14.032562 +90.0338 73.785851 +91.0416 71.537477 +91.0542 5.793226 +92.0494 12.506856 +93.0572 2.700294 +94.0413 1.57091 +95.0491 63.68232 +96.0443 2.104724 +96.9839 1.165222 +98.9995 28.116557 +99.0102 1.871803 +99.0229 5.345381 +100.0181 11.894009 +101.0384 2.619931 +102.0338 10.995611 +102.0464 6.028417 +103.0289 2.066778 +103.0415 3.639131 +103.0542 1.816931 +104.0493 2.433751 +105.0447 51.869226 +106.0286 0.597007 +106.0418 0.304662 +108.0443 2.235909 +109.0646 0.300124 +110.0599 0.389335 +110.9995 2.282457 +111.9947 3.691924 +112.0074 0.414792 +113.0385 12.911322 +114.0104 4.672673 +114.0338 3.831141 +114.0463 1.898253 +115.0542 15.266718 +116.0368 0.434308 +116.0493 2.845555 +117.0447 15.268256 +117.0571 2.19679 +118.0525 61.077474 +119.0491 1.671944 +119.0603 7.009216 +120.0442 2.553151 +123.995 2.095963 +125.0027 1.6929 +125.0385 12.908279 +126.0105 3.046079 +126.0336 1.448373 +126.0464 17.914242 +127.0416 6.166591 +127.0541 9.834321 +128.0494 16.402888 +128.062 1.382965 +129.01 2.446902 +129.0446 14.218286 +129.0573 2.955788 +130.0055 1.224168 +130.0399 14.34779 +132.0567 0.630432 +133.0395 0.368932 +135.995 1.11451 +137.0026 0.395382 +137.0385 1.901188 +138.0104 1.450177 +138.0463 1.522215 +139.0057 8.12772 +139.0541 41.648884 +139.9896 2.764751 +140.0494 34.268559 +140.0615 3.003136 +141.0572 1.186579 +141.0699 0.590758 +142.0525 1.640288 +143.0491 1.946045 +144.0441 0.548032 +145.0508 4.194429 +145.0648 5.170129 +146.06 5.214433 +147.0553 1.107235 +150.0469 3.684146 +151.0416 2.156899 +151.0541 1.301821 +152.0494 14.324561 +152.062 5.584161 +153.0214 7.574812 +153.0446 8.94679 +153.0572 17.76807 +154.04 2.844564 +154.0523 1.290435 +154.0651 9.919748 +155.0603 13.786123 +157.0523 0.350152 +163.0054 1.545942 +164.0008 2.235583 +164.0494 4.215658 +165.0218 0.459 +165.0445 0.420014 +165.057 1.41742 +166.0651 26.242673 +167.0604 1.490376 +167.0729 15.08624 +168.068 2.345815 +169.0647 4.225968 +170.06 15.933996 +171.0553 2.797158 +177.0571 2.883681 +178.0523 1.258749 +178.065 3.412594 +179.0603 79.419459 +180.056 5.274788 +180.0681 21.379215 +180.0806 1.469532 +181.0162 0.372988 +181.0758 6.505563 +192.0682 2.521421 +193.0762 3.672267 +194.0837 0.547171 +195.0912 0.307665 +197.0703 0.342719 +212.0577 0.336994 +214.0291 0.497761 +215.0369 4.911726 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02653599997870515 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0125 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +61.9706 14.016079 +63.9625 7.807889 +77.9655 5.306425 +78.9734 30.760426 +79.9812 29.646786 +80.9651 3.018881 +92.0506 100 +93.0345 4.00845 +93.9604 18.909456 +156.0127 8.913894 +156.9966 0.269889 + +# SampleName = N-Nitrosopyrrolidine (NPYR) +# InChI = InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 +# InChIKey = WNYADZVDBIBLJJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 101.0709 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110001000000010010000000101000101000000001100001110110100011100100011000100001101001011010010011000000000000000000000000000 +53.0022 0.123008 +53.0386 0.71038 +55.0542 33.695266 +56.062 0.710667 +59.024 2.453159 +70.0651 0.127105 +101.0709 100 + +# SampleName = Tributylphosphine oxide +# InChI = InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = MNZAKDODWSQONA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028114000002688044 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1872 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000010000000000000001000000000101110100000100011001000001001000001110001010000100010000000000000000000000000000 +50.9994 0.270301 +53.0022 1.162398 +53.9974 0.232289 +55.0543 3.802537 +56.9889 1.165891 +57.0699 8.863338 +59.0045 2.243168 +61.0202 7.982962 +62.9994 32.464757 +64.0073 12.55632 +64.9786 0.419185 +65.015 0.411916 +67.9893 0.358074 +69.0698 0.220599 +73.02 0.444307 +75.0358 0.642595 +77.0151 6.928969 +78.0229 100 +78.9943 1.594943 +79.0307 0.520718 +81.0098 0.185624 +87.0358 0.960155 +89.0515 3.256827 +91.0308 3.757361 +92.0386 63.661045 +93.01 7.496722 +95.0257 11.120749 +103.0671 1.316415 +105.0464 5.954119 +106.0542 1.089104 +107.062 8.036384 +109.0412 0.198475 +119.0621 1.738025 +120.0699 0.535088 +121.0413 0.122782 +121.0777 0.458249 +133.0777 8.182956 +135.057 0.663118 +135.0933 1.547721 +147.0933 9.127141 +161.109 4.199689 +163.1247 13.839045 +175.1247 4.785792 +177.1403 0.760924 +189.1402 0.287747 +191.1559 2.124506 +219.1874 10.759154 + +# SampleName = N-Nitrosofenfluramine +# InChI = InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3 +# InChIKey = JVGWNJLSTCQSCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023759999976391555 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1209 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000001000000110000000000000000000000100000101000111001101111010010100001100010001000101000111001011010111111000000000000000000000000000 +50.0151 0.502428 +51.0229 0.360917 +53.0022 0.484997 +53.0385 0.225441 +53.9974 0.125602 +57.0135 9.491072 +59.0291 5.442571 +61.0072 0.136289 +62.0151 1.38364 +63.0229 13.606933 +64.0307 1.317825 +65.0386 0.659536 +66.0464 0.393963 +68.9946 0.640531 +69.0135 0.385763 +74.0151 1.295473 +75.004 1.067629 +75.0229 4.350878 +77.0021 4.438185 +77.0385 0.467464 +81.0135 1.092132 +83.0291 74.092853 +87.0229 0.30428 +89.0386 30.719688 +90.0464 6.223881 +91.0542 0.631213 +93.0135 4.96726 +95.0292 0.521471 +95.0491 0.66074 +96.037 0.112755 +98.0151 10.955395 +99.0229 32.148644 +101.0196 0.222935 +102.0463 0.113261 +103.0543 0.223934 +105.0448 0.306587 +107.0292 1.559073 +108.037 0.712574 +109.0448 100 +111.0239 0.318245 +112.0118 0.101574 +113.0197 1.251229 +113.0397 0.340624 +114.0274 0.258144 +115.0542 1.421185 +119.0292 4.823256 +120.0369 0.46594 +123.0353 0.577038 +125.0198 0.337485 +125.0387 0.119295 +126.0463 0.107276 +127.0353 0.473313 +130.0649 0.284852 +131.0303 0.523024 +132.0181 0.796078 +133.026 0.794971 +137.0397 0.777326 +138.0275 1.54276 +139.0353 1.090562 +141.0258 3.217558 +146.0526 1.027693 +147.0353 6.226492 +151.0353 0.389429 +158.0338 0.591491 +159.0415 1.243511 +164.0433 0.105554 +166.0465 0.421809 +179.0541 0.214031 + +# SampleName = Tributylphosphine oxide +# InChI = InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = MNZAKDODWSQONA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028114000002688044 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1872 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000010000000000000001000000000101110100000100011001000001001000001110001010000100010000000000000000000000000000 +50.9994 0.235134 +53.0022 1.083553 +53.9975 0.425951 +55.0543 1.19242 +56.9889 3.667883 +57.0699 0.5519 +59.0045 2.629342 +61.0202 1.514714 +61.9916 0.215832 +62.9994 100 +64.0073 6.958521 +64.9786 0.373771 +65.0151 0.330875 +67.9893 0.368965 +71.0045 0.230218 +72.0123 0.252364 +73.0201 0.399652 +74.9994 0.981304 +77.015 17.417109 +78.0229 11.682304 +78.9944 0.811865 +79.0307 0.225715 +81.01 0.674566 +91.0308 1.788479 +92.0386 3.208243 +93.01 2.396914 +95.0257 19.429366 +105.0464 0.903116 +109.0414 0.289254 +133.0778 0.291724 +147.0934 0.109492 + +# SampleName = Tributylphosphine oxide +# InChI = InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = MNZAKDODWSQONA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028114000002688044 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1872 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000010000000000000001000000000101110100000100011001000001001000001110001010000100010000000000000000000000000000 +50.9995 0.302156 +53.0022 1.493464 +53.0386 0.134318 +53.9974 0.384001 +55.0543 2.997344 +56.9889 3.184249 +57.0699 3.815141 +59.0045 3.489773 +61.0202 5.207123 +62.9995 100 +64.0073 15.123323 +64.9787 0.462251 +65.0151 0.509734 +67.9892 0.472473 +73.0202 1.203274 +74.9994 0.356434 +75.0359 0.294338 +77.0151 23.613801 +78.0229 59.257675 +78.9943 1.880505 +79.0307 0.50621 +81.01 0.722774 +85.0202 0.269473 +87.0359 0.651416 +89.0514 0.331673 +90.0229 0.107623 +91.0308 4.366648 +92.0386 26.77839 +93.0101 7.488245 +95.0257 31.980602 +105.0464 4.357486 +107.062 0.844324 +109.0413 0.538063 +117.0461 0.234924 +119.062 0.86306 +133.0777 3.6131 +147.0933 2.562294 +161.109 0.730467 +163.1245 0.374153 +175.1247 0.644948 + +# SampleName = Proquinazid +# InChI = InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 +# InChIKey = FLVBXVXXXMLMOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0482159999819487 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0408 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000001000000000100000000000000000000000000000000000001011010000101010010000110110001110111101101111110001110001011011000111101111001111111111111000000000000000000000000000 +50.0151 1.104971 +51.023 0.342028 +52.0183 0.834492 +52.0309 0.692082 +53.0022 0.973203 +53.9975 0.413254 +54.0339 0.659862 +54.0465 0.616117 +55.0179 0.123448 +61.0073 4.5213 +62.0152 62.153943 +63.0103 1.192248 +63.023 3.757221 +64.0182 1.551244 +64.0308 3.838186 +65.0261 7.716097 +66.0101 17.162198 +67.0053 0.184487 +67.0418 0.564765 +67.9894 0.323613 +68.0131 0.664832 +68.9972 0.403343 +69.9925 0.110936 +74.0152 0.149904 +75.0102 0.29153 +75.0229 0.129366 +76.0182 0.889476 +76.0308 0.397696 +77.0023 0.161525 +77.026 0.943156 +78.0102 0.595909 +78.0339 1.421833 +79.0179 2.346362 +79.0417 5.7019 +80.0131 0.303612 +80.0257 0.30838 +81.0335 0.358407 +87.0105 0.353154 +88.0183 18.882056 +89.0261 70.009566 +90.0339 2.594507 +91.0417 11.445916 +92.0258 15.512071 +93.0211 0.18312 +95.0366 0.164379 +101.026 1.026796 +105.0449 0.136265 +106.0288 0.373381 +107.0366 2.091892 +109.0524 0.103315 +116.037 16.873364 +117.021 69.696494 +118.0525 0.305198 +119.0367 4.14646 +121.0157 0.541314 +134.0476 0.346117 +135.0316 1.640962 +137.0473 2.032224 +140.9197 4.549 +144.032 2.24117 +145.016 15.429555 +146.0239 1.122561 +148.003 0.148255 +162.0425 2.243601 +164.9198 9.789088 +176.022 1.460235 +177.0059 12.922942 +188.9198 4.296901 +189.915 1.098743 +190.9354 0.319703 +194.0325 1.091147 +215.9308 100 +217.9467 0.186673 +242.9415 0.661712 +270.9368 0.550187 +271.9205 2.666696 + +# SampleName = Tributylphosphine oxide +# InChI = InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = MNZAKDODWSQONA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028114000002688044 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1872 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000010000000000000001000000000101110100000100011001000001001000001110001010000100010000000000000000000000000000 +53.0022 1.388691 +53.9974 0.361136 +55.0543 0.581029 +56.9889 4.926978 +59.0045 1.907461 +61.0202 0.414598 +61.9916 0.119498 +62.9631 8.794747 +62.9994 100 +64.0073 3.763096 +64.9786 0.519797 +65.0151 0.454476 +67.9892 0.164176 +71.0045 0.246919 +72.0124 0.283457 +73.0202 0.148757 +74.9994 1.320442 +77.015 9.88479 +78.0229 2.76277 +78.9942 0.625712 +81.01 0.860657 +91.0308 0.75145 +92.0387 0.364495 +93.0101 0.694442 +95.0257 11.35352 +105.0465 0.167222 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02653599997870515 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0125 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +61.9706 56.460645 +63.9625 100 +65.0396 2.172624 +77.9655 3.957006 +78.9733 6.143796 +79.9574 1.452678 +79.9812 0.547074 +93.9604 4.745775 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02546400000369431 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.027 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +50.0149 0.41231 +51.0227 0.550627 +53.0386 17.003377 +55.0178 1.093634 +68.997 0.170994 +77.0384 26.07871 +81.0334 2.148932 +94.0413 0.479274 +95.049 59.48777 +105.0446 41.18543 +141.0003 100 +158.0269 1.281625 + +# SampleName = Benzyl-butyl-phthalate +# InChI = InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 +# InChIKey = IRIAEXORFWYRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03512000000682747 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1434 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001011000001000101010001111001001110101101111000000000000000000000000000 +50.0151 0.115634 +51.0229 0.134143 +53.0022 0.186226 +57.0698 0.175038 +62.0151 0.139193 +63.0229 0.903364 +65.0385 25.138839 +89.0383 0.115249 +90.0462 0.101207 +91.0542 100 +93.0334 0.814543 +111.044 0.643343 +121.0284 3.14317 +121.0396 2.21118 +149.0233 3.114799 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02546400000369431 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.027 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +50.0151 1.434331 +51.0229 1.37233 +53.0386 27.189609 +55.0178 2.084418 +68.997 0.347288 +77.0384 40.854475 +79.0541 0.16162 +79.98 0.193089 +81.0334 3.688701 +94.0413 0.649277 +95.0491 100 +98.0362 0.128715 +105.0447 70.010021 +141.0004 2.522178 + +# SampleName = Chlorcyclizine +# InChI = InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 +# InChIKey = WFNAKBGANONZEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002352000024075096 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1466 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000001000010100100010001100110101110010011000010011000101101101001011010111101000000000000000000000000000 +53.0022 0.14419 +61.0072 0.148682 +62.0151 0.461735 +63.0229 2.461407 +65.0386 1.797232 +72.9839 2.207245 +74.015 0.165328 +75.0228 0.269382 +76.0306 0.111717 +86.0151 0.269534 +87.0229 0.668674 +88.0307 0.277676 +89.0385 2.603699 +90.0465 0.206235 +91.0542 0.900515 +98.9996 1.912814 +99.0229 0.113395 +102.0464 0.242298 +113.0385 1.092999 +114.0464 0.659904 +115.0542 16.880917 +122.9996 0.262158 +125.0154 0.198893 +126.0464 0.907281 +127.0542 0.113247 +128.062 0.116121 +129.0448 0.163942 +132.057 0.345161 +136.0075 0.312942 +137.0386 0.280695 +138.0464 0.512323 +139.0542 14.267194 +140.062 0.486737 +149.0153 0.943981 +150.0463 0.375061 +151.0541 0.136632 +152.0618 0.212773 +155.0604 0.174002 +162.0466 0.351311 +163.0542 15.502881 +164.062 17.614395 +165.0698 100 +166.0776 0.164634 +168.0569 6.595146 +169.0645 0.261126 +179.0604 0.11189 +196.0518 2.091492 +199.0309 0.253772 + +# SampleName = 2,6-Di-tert-butylpyridine +# InChI = InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 +# InChIKey = UWKQJZCTQGMHKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1747 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000010000000000000100000000100000000000000010001001000011000001000111101000000000000000000000000000 +55.0179 0.118838 +55.0542 0.92656 +57.0697 0.165292 +59.0491 0.284272 +69.0698 0.682397 +83.0854 2.580565 +93.0698 0.154747 +105.0699 0.629987 +111.0803 0.384512 +114.0913 0.24646 +119.0492 0.366716 +121.0886 1.876519 +122.06 0.120392 +133.0648 0.336081 +135.1041 0.165603 +136.1122 0.1143 +146.0964 0.146025 +147.1037 0.115781 +148.112 2.45154 +149.1199 2.416511 +162.1277 12.362532 +163.1355 21.816601 +164.1433 0.144434 +176.1433 7.019504 +177.1512 40.040983 +192.1746 100 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02546400000369431 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.027 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +50.0151 57.370691 +51.0229 100 +53.0022 0.713535 +53.0386 11.551584 +55.0178 0.746716 +65.0021 2.973779 +65.0386 0.166069 +66.01 0.511408 +67.0542 0.456825 +74.015 0.437677 +75.0228 1.372139 +77.0385 40.599982 +79.9799 0.130185 +81.0335 1.218287 +94.0413 0.162624 +95.0491 33.360314 +105.0447 24.428024 + +# SampleName = Chlorcyclizine +# InChI = InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 +# InChIKey = WFNAKBGANONZEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002352000024075096 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1466 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000001000010100100010001100110101110010011000010011000101101101001011010111101000000000000000000000000000 +63.0228 0.315794 +65.0386 0.612813 +72.9839 0.457431 +89.0386 0.21741 +91.0542 0.156814 +98.9996 0.971051 +115.0542 3.151061 +125.0152 0.107181 +126.0464 0.115246 +136.0073 0.17812 +139.0542 2.806835 +140.062 0.136193 +149.0154 0.625565 +152.0619 0.218194 +163.0543 2.110475 +164.0621 5.203605 +165.0699 100 +166.0777 3.120123 +168.0569 1.8505 +186.0229 0.110333 +196.0519 0.741599 +199.0309 0.73166 + +# SampleName = 2,6-Di-tert-butylpyridine +# InChI = InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 +# InChIKey = UWKQJZCTQGMHKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1747 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000010000000000000100000000100000000000000010001001000011000001000111101000000000000000000000000000 +50.0151 0.271157 +51.0229 0.419815 +53.0022 0.187485 +53.0386 1.278639 +54.0338 0.484364 +55.0543 0.700409 +57.0699 0.547564 +65.0386 1.322716 +66.0464 0.83542 +67.0417 0.291581 +67.0542 0.334594 +68.0495 0.210321 +77.0384 0.590518 +78.0338 1.426718 +78.0464 0.854709 +79.0416 0.353409 +79.0542 4.250387 +80.0494 2.103923 +80.062 0.304921 +81.0335 0.219806 +81.0573 0.523793 +89.0386 0.284296 +91.0543 6.718848 +92.0495 0.670405 +93.0573 1.352602 +93.0699 2.632778 +94.0651 0.967261 +95.0366 0.522634 +95.0492 3.569657 +95.073 0.262287 +96.0444 3.958203 +103.0542 1.015891 +104.0495 8.589921 +105.0448 2.371473 +105.0573 0.993504 +105.0699 0.297506 +106.0652 10.74018 +107.0729 1.096145 +108.0443 0.36384 +108.0809 0.185025 +109.0522 0.3922 +110.06 0.588767 +115.0541 0.419342 +116.0496 0.187224 +117.0573 3.277414 +118.0651 7.76492 +119.073 8.839198 +120.0446 0.395405 +120.0808 4.357877 +121.0522 0.612799 +121.0886 1.392102 +122.0601 0.877415 +128.0622 0.189318 +130.0651 0.910458 +131.073 1.430278 +132.0808 61.222397 +133.0886 9.215374 +134.0601 1.649552 +134.0964 0.815516 +136.0757 2.061218 +138.0912 0.109477 +144.0808 0.615945 +145.0886 0.222124 +146.0965 100 +147.1043 19.162922 +148.1121 1.936792 +150.0913 0.591452 +160.1121 3.524432 +161.12 0.873335 +162.1277 6.340745 +176.1434 1.9913 + +# SampleName = 2,6-Di-tert-butylpyridine +# InChI = InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 +# InChIKey = UWKQJZCTQGMHKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1747 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000010000000000000100000000100000000000000010001001000011000001000111101000000000000000000000000000 +59.0491 0.1971 +83.0855 0.260377 +111.0804 0.299142 +114.0914 0.147025 +162.1271 0.238996 +192.1747 100 + +# SampleName = Clenbuterol +# InChI = InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 +# InChIKey = STJMRWALKKWQGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054440000099020835 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0869 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000101001000000010000100110010000100010000010001000011111001101101000111111011110111111000000000000000000000000000 +57.0699 1.192058 +168.044 0.273093 +173.986 0.165387 +203.0136 71.067149 +221.0242 0.296452 +259.0761 100 +277.0867 45.380974 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02383200006761399 +# MSLevel = MS2 +# IonizedPrecursorMass = 505.9637 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +55.0302 5.739916 +61.9707 0.297612 +65.0146 3.291678 +66.0099 6.490136 +81.0333 0.610422 +82.0412 9.565986 +96.0568 0.460236 +97.0408 0.177049 +98.0361 0.627802 +105.9605 0.157724 +107.0365 21.038836 +109.0521 3.893701 +120.0093 0.319767 +124.0392 3.43292 +125.047 1.229317 +126.9052 0.99453 +139.0627 100 +180.9842 3.203579 +307.8889 4.398926 + +# SampleName = Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3 +# InChIKey = OKRJGUKZYSEUOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100000001000000000100010001001101110100010000000000000001001000001110101011010110000000000000000000000000000000 +53.0022 7.181913 +53.9974 0.558833 +54.01 0.571352 +57.0699 100 +74.0964 23.508279 +116.1435 3.937806 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03101599997989979 +# MSLevel = MS2 +# IonizedPrecursorMass = 530.1911 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +246.0886 0.169274 +259.0965 0.585063 +260.1055 2.43162 +261.1134 3.271171 +263.1289 0.122808 +289.1082 100 +307.1188 61.050321 +321.1345 2.340121 +510.185 1.512425 +512.1809 0.189238 +530.1912 61.635448 + +# SampleName = ortho-Chlorophenylpiperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 +# InChIKey = PWZDJIUQHUGFRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +56.0495 0.864619 +58.0651 0.714129 +68.0494 0.247755 +70.0651 6.015508 +71.0729 0.238051 +77.0384 0.146122 +91.0542 1.385963 +92.062 0.423945 +104.0493 0.135097 +106.0651 0.112864 +117.0573 0.806283 +118.0651 14.017303 +119.0729 34.975015 +120.0807 1.567485 +126.0103 0.400566 +127.0184 0.39049 +128.0262 0.163457 +132.0808 0.125939 +138.0104 0.566375 +140.0261 3.436409 +152.0263 0.497479 +154.0417 100 +161.1072 0.26981 +162.115 0.673618 +166.0418 0.911087 +167.0369 0.251464 +168.0448 0.142791 +168.0571 0.179423 +180.0577 0.211548 +195.0683 3.523764 +197.084 18.763324 + +# SampleName = Tributylphosphine oxide +# InChI = InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = MNZAKDODWSQONA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028114000002688044 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1872 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000010000000000000001000000000101110100000100011001000001001000001110001010000100010000000000000000000000000000 +78.0228 0.263199 +92.0384 0.137555 +219.1872 100 + +# SampleName = Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3 +# InChIKey = OKRJGUKZYSEUOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100000001000000000100010001001101110100010000000000000001001000001110101011010110000000000000000000000000000000 +53.0022 0.379819 +57.0699 17.042983 +60.0808 1.049916 +72.0807 0.313386 +74.0964 69.294472 +116.1433 100 + +# SampleName = Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3 +# InChIKey = OKRJGUKZYSEUOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100000001000000000100010001001101110100010000000000000001001000001110101011010110000000000000000000000000000000 +53.0022 35.324791 +53.9974 2.544688 +54.01 1.838278 +57.0699 100 +67.9893 16.564043 +68.9285 2.42892 +74.0964 7.265264 +78.0085 1.479504 + +# SampleName = Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3 +# InChIKey = OKRJGUKZYSEUOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100000001000000000100010001001101110100010000000000000001001000001110101011010110000000000000000000000000000000 +53.0022 5.474777 +53.9975 1.260823 +57.0699 100 +60.0808 1.027323 +72.0808 0.563519 +74.0964 61.846953 +78.0086 0.292179 +116.1434 16.25393 + +# SampleName = Dimoxystrobin +# InChI = InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) +# InChIKey = WXUZAHCNPWONDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1703 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001100000000010011110100001000001110110001010010111100000000001001111110111111111111111111000000000000000000000000000 +58.0286 3.36843 +116.0494 12.122751 +118.065 0.107381 +121.0646 0.193946 +134.06 0.460989 +148.0758 0.182856 +182.0964 0.19371 +196.1124 0.108852 +205.0972 100 +207.1126 0.273308 +210.1276 0.884553 +223.0988 0.403715 +238.1226 16.606788 +249.0907 0.104469 +280.1332 4.374729 + +# SampleName = Clenbuterol +# InChI = InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 +# InChIKey = STJMRWALKKWQGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054440000099020835 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0869 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000101001000000010000100110010000100010000010001000011111001101101000111111011110111111000000000000000000000000000 +57.0698 2.91655 +131.0603 0.820418 +132.0681 2.553408 +167.037 1.95378 +168.0448 1.399573 +173.9867 0.178199 +203.0135 100 +221.0243 0.277951 +259.0762 12.75421 +277.0868 0.978569 + +# SampleName = Fenthion-sulfone +# InChI = InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 +# InChIKey = ZDHYERRNXRANLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02820999992536599 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0171 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100100000100000001000000100001000000001000100000110000000000101100100000100011011010111010000101101111000000000000000000000000000 +58.9949 0.107296 +62.0184 2.23155 +62.9899 0.206035 +65.0385 1.803409 +67.0542 0.816381 +77.0385 0.34131 +78.0134 0.270147 +78.0463 1.228937 +78.9943 19.566985 +79.0542 2.033916 +80.0619 0.248734 +85.0106 0.248243 +89.0385 0.243318 +90.0464 0.111302 +91.0542 6.269131 +92.062 1.476463 +93.01 0.481134 +93.0335 1.39538 +93.0699 1.038548 +94.0413 0.85729 +94.962 0.509995 +95.0491 0.683612 +97.0049 0.249934 +97.0107 0.306743 +99.0263 0.328339 +103.0542 0.950112 +104.062 12.575959 +105.0699 22.072431 +106.0413 0.213714 +107.049 1.704042 +108.0568 0.234535 +109.0048 2.873305 +109.0104 0.516702 +109.0646 0.516996 +110.0183 0.234402 +110.9662 0.239101 +111.0263 0.665054 +119.0492 0.374232 +119.0604 0.366251 +119.0855 0.272769 +120.0569 0.351829 +121.0105 0.842851 +121.0283 0.713701 +121.0648 3.087927 +122.0184 2.433167 +122.0362 1.706949 +122.0726 1.674009 +123.0263 7.246296 +123.044 1.251085 +124.0341 1.249431 +124.9821 76.445148 +126.0135 0.254408 +127.0154 100 +134.0184 0.134696 +135.0262 0.83992 +136.0341 4.701946 +136.0518 0.546044 +137.0419 25.110703 +138.0134 1.471204 +138.0497 4.316012 +139.0212 32.063969 +141.0311 0.390785 +141.0368 0.232485 +142.9926 84.426513 +152.0292 0.323711 +152.9827 0.642476 +152.9923 0.287478 +153.0368 0.350301 +154.0079 0.542369 +154.0446 0.291495 +154.9982 0.414774 +155.0263 0.124926 +157.0082 3.097047 +166.9985 0.376628 +167.0258 0.313479 +167.9792 3.661376 +168.006 0.246604 +168.9871 6.379222 +169.0313 0.652157 +169.9857 0.765778 +169.9949 4.908805 +170.9933 0.254208 +173.0361 0.585716 +181.9947 0.527247 +182.9665 0.217927 +183.9742 0.331395 +184.9819 0.558007 +185.0267 1.325587 +185.0362 2.867771 +185.9898 0.694796 +186.9977 0.979135 +187.0423 1.470925 +187.051 0.177685 +197.0379 6.326337 +199.0518 3.392641 +200.0055 42.348881 +200.9775 0.449194 +201.0038 3.428559 +201.0134 7.034597 +201.058 2.230831 +202.9925 1.334136 +214.9928 0.331355 +215.0293 0.494385 +215.0467 0.244993 +216.0006 2.354561 +216.0275 1.05149 +216.9541 0.899138 +217.0083 1.20355 +217.0352 12.415532 +217.0624 1.205037 +218.0161 0.254138 +219.0239 5.294228 +230.9697 1.829323 +231.0238 0.722544 +232.0317 6.656029 +233.0395 7.201075 +234.9647 0.35045 +246.9647 20.375943 +247.055 1.62455 +248.9802 1.356026 +264.9751 3.890056 +278.9908 18.724351 +297.0014 14.295637 +311.017 2.063779 + +# SampleName = N-Nitrosodiethylamine (NDEA) +# InChI = InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 +# InChIKey = WBNQDOYYEUMPFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0866 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101011010010100000100000001000100000110001011010110010000000000000000000000000000 +57.0447 0.41529 +75.0552 63.582048 +103.0865 100 + +# SampleName = Clobazam +# InChI = InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 +# InChIKey = CXOXHMZGEKVPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03133600000637671 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0738 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001000110000101010011000100010101010011100011001110010100001111110000111100101000111011111111000000000000000000000000000 +53.0385 0.238774 +68.9971 0.620619 +77.0382 0.671958 +91.0542 0.371121 +92.0494 0.117213 +95.0491 0.602188 +105.0334 16.370146 +118.0524 0.248489 +140.0261 0.477004 +141.0339 0.357798 +145.0506 0.178284 +146.0474 0.14372 +147.0552 0.207589 +153.0213 10.512127 +166.0648 0.130578 +167.0728 0.56454 +179.0371 0.120334 +180.0803 0.225856 +181.0162 7.762594 +182.024 1.56006 +182.0838 1.742311 +183.0318 0.482017 +195.0916 1.140003 +196.0756 0.493734 +196.0994 0.411937 +200.0263 0.149543 +202.0419 0.321665 +203.037 0.363633 +207.0919 0.370283 +209.0708 0.562327 +214.0417 0.493527 +215.0369 0.480378 +216.0449 8.194966 +217.0528 1.991051 +218.0606 1.606914 +223.0866 4.417442 +224.0943 69.185676 +228.0212 0.412485 +230.0605 0.324143 +231.0685 0.488898 +241.0523 0.124096 +244.0398 6.616189 +257.0477 0.157572 +258.0547 0.281169 +259.0631 100 + +# SampleName = N-Nitrosomethylethylamine (NMEA) +# InChI = InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3 +# InChIKey = RTDCJKARQCRONF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0388760000049615 +# MSLevel = MS2 +# IonizedPrecursorMass = 89.0709 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000001100000101000000001101101010010100000100000001000100000110001011010110010000000000000000000000000000 +61.0396 100 +72.0444 8.572666 +89.0709 60.222072 + +# SampleName = Fenthion-sulfone +# InChI = InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 +# InChIKey = ZDHYERRNXRANLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02820999992536599 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0171 +# NumPeaks = 141 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100100000100000001000000100001000000001000100000110000000000101100100000100011011010111010000101101111000000000000000000000000000 +50.0151 0.333829 +51.0228 0.593498 +53.0022 0.116052 +53.0386 1.932 +55.0178 0.774337 +55.0542 0.187311 +58.995 0.786146 +59.9664 1.030744 +61.0106 0.500429 +62.0184 8.879254 +62.9452 3.621258 +62.9899 1.824641 +62.9994 0.42733 +63.0228 0.343225 +65.0386 17.493413 +66.0464 4.390782 +67.0542 7.17548 +68.9792 0.136313 +70.995 0.700422 +73.0105 0.191296 +74.9897 0.131102 +77.0385 5.236219 +78.0134 1.2999 +78.0464 10.979178 +78.9943 100 +79.0542 10.576933 +80.0619 0.204719 +81.0099 0.112663 +81.0334 0.470364 +84.0028 0.676295 +85.0105 0.779029 +89.0385 1.654491 +90.0464 1.178289 +91.0542 21.721592 +92.062 4.447354 +93.01 3.921232 +93.0335 4.321807 +93.0699 2.949196 +94.0413 10.063061 +94.9714 0.704199 +95.0491 12.903545 +97.0049 2.667765 +97.0106 4.23066 +98.0185 1.083841 +98.9841 0.491663 +99.0263 0.601198 +103.0542 6.72046 +104.062 5.505207 +105.0334 2.974355 +105.0447 4.594484 +105.0699 20.289412 +106.0412 1.116784 +107.0044 0.387041 +107.0491 5.472812 +108.0027 1.438357 +108.0568 1.362864 +109.005 1.416587 +109.0106 3.792996 +109.0647 0.871712 +110.0184 2.549939 +111.0262 11.14441 +112.9996 0.448767 +113.0149 0.143417 +119.0492 0.841213 +119.0603 0.7179 +120.0568 0.371809 +121.0106 8.741697 +121.0283 1.187739 +121.0647 3.691743 +122.0184 5.53919 +122.0362 1.286073 +122.0726 0.689962 +123.0262 11.210772 +123.044 2.513251 +124.0341 2.28788 +124.9821 34.379504 +126.0134 0.872353 +127.0154 83.422359 +128.9769 0.751178 +134.0183 0.336684 +135.0262 4.018292 +135.9978 0.901217 +136.0072 0.380331 +136.0341 1.244166 +137.0055 4.539453 +137.0147 1.253288 +137.0419 5.764256 +138.0134 2.489463 +138.0497 1.196799 +139.0212 42.854793 +139.9843 3.530703 +141.0314 0.283364 +141.0368 0.319047 +142.9926 50.576412 +151.0209 0.177652 +151.9844 2.438144 +152.0019 0.126947 +152.029 0.459341 +152.9828 0.58669 +152.9922 0.404337 +153.0004 0.163175 +153.01 0.506979 +153.0368 0.417889 +154.008 1.020332 +154.9714 2.792239 +155.0253 0.198456 +157.0083 1.15216 +159.0206 0.155449 +166.9715 0.14882 +166.9983 0.108155 +167.0256 0.448146 +167.9793 16.835152 +168.9871 36.397156 +169.9949 8.724199 +170.9486 0.187994 +170.9932 0.10889 +172.9819 0.115056 +173.0361 0.492479 +181.9949 0.312198 +182.9664 2.806832 +183.9741 0.758561 +184.9819 1.65808 +185.0268 0.427635 +185.0355 0.266193 +185.9899 0.777596 +186.9974 1.071632 +197.0381 0.195267 +198.9435 0.681069 +199.0514 0.121627 +200.0054 2.077709 +200.9769 0.394441 +201.0038 0.429043 +201.9848 0.178565 +202.9926 1.549631 +216.0272 0.85539 +217.0079 0.289298 +217.0347 0.168037 +218.0157 0.108696 +219.0237 0.328023 +246.9647 1.967578 +247.0188 0.196158 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0375239999925725 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0366 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +63.9625 5.350269 +78.986 100 +108.0454 0.187207 +208.9891 0.117205 +248.9841 0.253681 +276.0645 0.183858 +278.0436 4.192455 +294.0747 0.183204 +340.0264 0.970355 +358.0372 71.278301 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01698399989891186 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.1765 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +50.0036 84.385842 +52.0192 13.557769 +64.0067 21.26619 +64.0194 7.41572 +65.0146 100 +65.9985 8.011409 +68.9958 7.425071 +74.0037 41.301725 +79.0301 5.183523 +81.0458 87.084678 +86.0036 5.57535 +92.0255 6.639547 +98.0036 57.296489 +110.0037 5.311638 +112.0066 3.813532 + +# SampleName = 4-chloro-N-methylaniline +# InChI = InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 +# InChIKey = XCEYKKJMLOFDSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0029359999871303444 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0418 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0384 0.170344 +91.0417 0.113116 +92.0494 0.527233 +100.0074 0.744577 +106.0651 0.432264 +107.0729 1.360683 +126.0107 0.143825 +127.0182 100 +142.0418 2.66945 + +# SampleName = Dimoxystrobin +# InChI = InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) +# InChIKey = WXUZAHCNPWONDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1703 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001100000000010011110100001000001110110001010010111100000000001001111110111111111111111111000000000000000000000000000 +58.0287 56.349881 +89.0385 0.869834 +91.0542 0.324544 +116.0494 100 +117.0571 1.959018 +118.065 0.947683 +121.0647 0.752846 +122.0726 0.177845 +123.0803 0.144851 +134.06 4.797733 +135.0803 0.619579 +145.0759 0.360798 +146.06 0.187117 +146.0837 0.275025 +148.0756 1.612076 +149.0471 0.144 +160.0753 0.109806 +161.0472 0.143088 +174.0789 0.377643 +178.0777 0.288865 +180.081 0.238852 +181.0882 0.216202 +182.0963 0.237601 +193.1012 1.190675 +194.0962 0.178019 +195.1042 1.655456 +196.112 0.44158 +205.0971 2.929405 +208.1121 0.163282 +210.1277 0.995062 +220.1117 0.209355 +221.0961 0.772508 +221.1198 0.157699 +222.1038 0.580067 +223.0992 6.230909 +236.1067 0.110793 +237.1145 0.137613 +238.1226 1.317697 +249.091 0.303606 +252.1384 0.332107 + +# SampleName = Trimipramine N-Oxide +# InChI = InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3 +# InChIKey = UNOPAPJVNIQNJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.2118 +# NumPeaks = 99 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001001000010011000010000110000001100000111001001000100100110110110010001001011001101101111001011010111111000000000000000000000000000 +50.015 0.257573 +53.0386 0.49981 +55.0542 0.958274 +56.0495 23.909572 +58.0651 14.234947 +60.0444 1.020696 +61.0522 0.101878 +63.0228 0.497662 +64.0307 0.112071 +65.0385 4.188681 +66.0464 0.48586 +68.0494 0.101069 +70.0651 5.216513 +71.0729 26.703837 +77.0384 0.894924 +78.0464 0.106624 +79.0541 1.350171 +84.0807 3.47885 +85.0886 0.301255 +86.0964 5.649457 +89.0385 8.954006 +90.0464 8.112491 +91.0542 11.956834 +92.0494 0.110544 +95.0491 1.971506 +102.0463 0.383848 +103.0542 2.41309 +104.0495 0.109648 +105.0447 0.964061 +105.0698 0.285243 +106.0651 2.213716 +115.0542 4.83025 +116.0494 0.815804 +116.0619 0.436046 +117.0572 2.173348 +117.0699 0.374801 +118.0651 0.992664 +127.0543 0.100577 +128.0494 2.262272 +128.062 0.91924 +129.0447 0.32314 +129.07 0.403015 +130.0651 2.684809 +131.0729 0.101714 +139.0541 1.663821 +140.0494 0.344628 +140.0618 1.365328 +141.0697 0.675616 +142.0651 0.39933 +143.073 1.084563 +144.0808 0.628427 +146.06 0.907574 +151.0545 0.406585 +152.062 3.838315 +153.0571 0.249466 +153.0698 0.642036 +154.0651 0.967178 +155.0604 0.313268 +156.0807 0.316664 +157.0886 0.126665 +158.0966 0.220755 +164.062 0.83337 +165.0699 42.568507 +166.0652 4.744056 +166.0776 5.634374 +167.0729 32.628698 +168.0571 0.127489 +168.0806 0.231823 +169.0644 0.644769 +176.0621 0.56451 +177.0574 0.978139 +177.0696 0.848612 +178.0653 2.443408 +178.0776 5.19734 +179.0603 0.256857 +179.073 1.873718 +179.0852 1.07569 +180.0807 5.052438 +181.0882 0.49453 +189.0699 1.100716 +190.0651 3.326982 +191.0729 31.706064 +192.0807 100 +193.0885 73.218586 +194.0963 5.004386 +196.0757 0.33042 +204.0808 6.953251 +205.0886 1.295554 +206.0964 6.47743 +207.1042 2.016116 +208.1119 1.063684 +216.0814 0.101664 +217.0885 2.646818 +218.0964 4.733951 +219.1043 0.487633 +220.1124 0.387907 +230.096 0.225087 +232.1121 0.874476 +234.128 0.44859 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +247.0719 0.181493 +275.0678 0.123865 +277.0839 0.333754 +303.0625 0.243521 +306.1097 0.225246 +334.1047 100 + +# SampleName = Clenbuterol +# InChI = InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 +# InChIKey = STJMRWALKKWQGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054440000099020835 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0869 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000101001000000010000100110010000100010000010001000011111001101101000111111011110111111000000000000000000000000000 +53.0022 0.181491 +57.0698 19.361996 +60.0443 0.308674 +104.0492 0.731317 +131.0604 22.057778 +132.0681 100 +133.0759 1.476382 +140.026 3.888794 +141.0339 0.420778 +151.0183 7.123918 +152.0262 0.595693 +153.0213 0.213341 +158.976 0.174045 +160.9793 0.180807 +167.037 35.365981 +168.0448 97.211404 +169.0287 0.204209 +173.9872 0.570134 +176.003 0.420107 +185.9871 4.97453 +189.9819 0.133498 +190.9897 0.732883 +203.0136 24.188573 +221.0243 0.965316 + +# SampleName = Tributylphosphine oxide +# InChI = InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = MNZAKDODWSQONA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028114000002688044 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1872 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000010000000000000001000000000101110100000100011001000001001000001110001010000100010000000000000000000000000000 +55.0542 0.347181 +57.0699 1.210192 +61.0202 0.59912 +62.9994 1.242818 +64.0072 0.563562 +75.0358 0.104709 +77.015 0.124349 +78.0229 8.676754 +78.9944 0.108197 +87.0358 0.346027 +89.0514 1.093863 +91.0307 0.314918 +92.0385 8.760771 +93.01 0.441628 +95.0257 0.134395 +103.0671 0.88467 +105.0464 0.720227 +106.0542 0.891759 +107.062 1.318987 +119.0621 0.14577 +120.0698 1.057784 +121.0411 0.128666 +133.0776 0.962198 +134.0854 0.242207 +135.0569 0.900631 +135.0933 0.233628 +145.1141 0.398233 +147.0933 1.30182 +149.0727 0.108511 +161.109 1.866399 +162.1166 0.164008 +163.1246 9.557873 +175.1247 0.814759 +177.1401 0.413576 +191.1558 2.09011 +219.1872 100 + +# SampleName = 2,6-Di-tert-butylpyridine +# InChI = InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 +# InChIKey = UWKQJZCTQGMHKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1747 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000010000000000000100000000100000000000000010001001000011000001000111101000000000000000000000000000 +55.0542 0.232402 +59.0491 0.198681 +69.0698 0.227207 +83.0855 1.776248 +111.0804 0.833421 +114.0914 0.227852 +119.0491 0.213286 +121.0885 0.106183 +133.0648 0.259928 +162.1273 0.683297 +163.1355 2.614178 +176.143 0.395747 +177.1512 5.497926 +192.1747 100 + +# SampleName = 2,6-Di-tert-butylpyridine +# InChI = InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 +# InChIKey = UWKQJZCTQGMHKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1747 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000010000000000000100000000100000000000000010001001000011000001000111101000000000000000000000000000 +59.0491 0.202144 +83.0855 0.453818 +111.0804 0.53609 +114.0913 0.155089 +133.0647 0.119887 +162.1273 0.216013 +177.1512 0.184433 +192.1747 100 + +# SampleName = 2,6-Di-tert-butylpyridine +# InChI = InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 +# InChIKey = UWKQJZCTQGMHKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1747 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000010000000000000100000000100000000000000010001001000011000001000111101000000000000000000000000000 +55.0178 0.289299 +55.0542 2.822749 +57.0698 0.296525 +59.0491 0.370747 +69.0698 1.432007 +79.0542 0.36828 +82.0651 0.314866 +83.0855 2.042211 +91.0542 0.500404 +93.0574 0.10631 +93.07 0.206805 +105.0699 1.739294 +106.0651 0.431739 +107.0729 0.744326 +108.0808 0.106181 +109.0647 0.255096 +110.0599 0.20778 +114.0914 0.168372 +119.0491 0.360031 +120.0807 0.269395 +121.0886 13.027974 +122.06 1.466762 +123.0679 0.311694 +132.0803 0.455438 +133.0648 0.232372 +133.0887 0.64765 +134.0962 0.544242 +135.1042 0.973408 +136.1121 0.589313 +146.096 1.015894 +147.1043 1.845981 +148.1121 19.782846 +149.1199 14.212417 +150.0914 1.626745 +162.1277 100 +163.1355 50.455426 +164.1433 0.318297 +176.1434 58.752293 +177.1512 80.764685 +192.1747 65.657759 + +# SampleName = Benzyl-butyl-phthalate +# InChI = InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 +# InChIKey = IRIAEXORFWYRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03512000000682747 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1434 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001011000001000101010001111001001110101101111000000000000000000000000000 +51.0228 0.117284 +57.0698 0.603111 +65.0385 3.479287 +91.0542 100 +93.0335 0.16633 +121.0284 2.249608 +121.0396 0.387469 +149.0233 19.471897 + +# SampleName = Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3 +# InChIKey = OKRJGUKZYSEUOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100000001000000000100010001001101110100010000000000000001001000001110101011010110000000000000000000000000000000 +53.0022 1.838143 +53.9975 0.582665 +57.0699 68.857268 +60.0808 1.640159 +72.0808 0.925793 +74.0964 100 +116.1434 55.304487 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010475999999925989 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0512 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +69.0335 0.666649 +172.0123 0.267361 +250.9985 100 +263.0559 0.10878 +283.0248 0.734556 + +# SampleName = Benzyl-butyl-phthalate +# InChI = InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 +# InChIKey = IRIAEXORFWYRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03512000000682747 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1434 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001011000001000101010001111001001110101101111000000000000000000000000000 +57.0698 0.983913 +65.0385 1.139107 +91.0542 100 +121.0285 0.214058 +149.0233 29.320158 + +# SampleName = 4-chloro-N,N-dimethylaniline +# InChI = InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 +# InChIKey = IONGEXNDPXANJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047000000023444954 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0575 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000111000001000000000100010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +106.0651 1.076115 +112.0072 0.169736 +120.0806 0.557834 +121.0885 1.562633 +126.0102 0.117198 +140.026 34.516163 +141.0338 100 +156.0573 3.342879 + +# SampleName = Benzyl-butyl-phthalate +# InChI = InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 +# InChIKey = IRIAEXORFWYRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03512000000682747 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1434 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001011000001000101010001111001001110101101111000000000000000000000000000 +50.0151 9.049154 +51.0229 8.993859 +53.0022 8.008638 +53.9974 1.779855 +54.01 0.10193 +61.0072 3.306838 +62.0151 9.211903 +63.0229 18.963623 +64.0306 0.186255 +65.0386 100 +67.9892 1.286646 +74.015 0.573946 +75.0227 0.11443 +79.0177 0.404478 +89.0385 0.822355 +90.0463 0.153515 +91.0542 26.467289 + +# SampleName = Clobazam +# InChI = InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 +# InChIKey = CXOXHMZGEKVPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03133600000637671 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0738 +# NumPeaks = 171 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001000110000101010011000100010101010011100011001110010100001111110000111100101000111011111111000000000000000000000000000 +50.0151 9.506454 +51.0229 7.400525 +53.0386 17.508172 +55.0178 1.302 +62.0149 0.198593 +63.0229 7.976761 +64.0181 0.623039 +64.0307 0.581018 +65.0385 17.610378 +66.0338 0.274543 +66.0464 5.345588 +67.0416 0.134973 +67.0542 0.261161 +68.9971 8.53434 +72.9839 1.919266 +74.015 0.259161 +75.0228 2.555424 +76.018 0.470297 +76.0304 0.125441 +77.0385 40.685315 +78.0338 2.806078 +78.0463 1.866118 +79.0541 0.506711 +80.0494 0.452459 +81.0335 2.975397 +86.9996 0.969935 +89.0385 0.478372 +90.0338 42.12413 +91.0416 11.325885 +91.0542 10.485754 +92.0494 26.359795 +93.0335 0.148722 +93.0446 0.133524 +93.0573 2.521697 +94.0413 1.20095 +95.0491 53.086362 +96.0443 0.695815 +98.9995 11.287663 +100.0072 0.152068 +100.0181 0.199577 +102.0337 0.888967 +102.0461 0.116787 +103.0291 0.170981 +103.0417 0.15515 +103.0542 0.179543 +104.0494 3.656805 +105.0335 12.43915 +105.0447 39.294866 +106.0286 0.61252 +107.0602 0.575783 +108.0444 1.299464 +109.0648 0.160319 +110.9994 0.437117 +111.9948 0.5989 +112.0075 0.977985 +113.0026 0.762594 +114.0105 1.999188 +115.0542 1.143494 +116.0494 0.271672 +117.0447 27.636389 +118.0525 59.726561 +119.0603 13.063566 +120.0443 0.515775 +123.995 1.191076 +125.0028 0.728898 +126.0105 6.604249 +127.0182 0.842312 +127.054 1.205007 +128.026 0.497222 +128.0494 1.841876 +128.062 0.552645 +129.0102 0.765959 +129.0446 5.837342 +130.04 2.666555 +130.065 0.229688 +131.0603 0.468214 +133.0394 0.196863 +135.0552 3.14898 +137.0027 0.470618 +138.0106 1.280425 +139.0057 3.623618 +139.0542 5.500179 +139.9898 2.052595 +140.026 1.618746 +140.0494 4.877087 +140.062 0.745442 +141.0213 1.558122 +141.0573 0.157539 +141.0697 0.663008 +143.0605 0.25688 +145.0508 18.672961 +145.0645 1.235215 +146.0477 0.201739 +146.0601 1.717687 +147.0553 5.918938 +148.063 1.284217 +150.0422 1.330044 +150.0471 0.115627 +151.0543 0.659836 +152.0139 1.283472 +152.0494 1.551288 +152.0619 1.393694 +153.0214 48.774337 +154.0651 21.244379 +155.0603 4.459442 +156.0682 0.676304 +162.0107 0.161854 +163.0057 1.359169 +164.0008 0.948568 +164.049 0.994333 +165.0214 2.574529 +165.0572 0.22079 +166.0651 24.759131 +167.0729 40.975676 +168.0084 0.66606 +168.0682 5.038088 +168.0805 3.043548 +169.0648 1.165565 +169.0758 1.077118 +170.0597 1.382442 +170.0839 0.159956 +171.0553 1.041005 +174.0104 0.242948 +177.0572 0.547381 +178.065 2.666013 +179.0603 22.084011 +179.0722 3.51479 +180.0682 26.409469 +180.0804 9.990702 +181.0163 6.03801 +181.0759 33.327386 +182.0241 1.362439 +182.0602 1.629193 +182.0839 4.101114 +183.0319 0.644046 +183.0911 0.137671 +188.0263 0.575461 +189.0209 0.153145 +190.0292 0.741354 +191.0368 0.525148 +191.06 0.610617 +192.0681 0.176835 +193.0761 2.388494 +194.0839 3.457599 +195.0917 52.092111 +196.0756 1.716582 +197.0711 1.248173 +200.0262 0.580348 +201.0336 0.397685 +202.0294 0.919079 +202.0415 0.154623 +203.0369 2.348136 +205.0761 2.539341 +206.0837 1.05637 +207.0916 2.409268 +208.0631 5.503744 +209.071 3.00792 +212.0583 0.185465 +214.0296 0.509144 +214.0418 1.313194 +215.037 100 +216.0448 9.6584 +217.0527 1.996746 +221.0705 0.211219 +222.0786 0.471426 +223.0865 13.882959 +224.0944 1.195743 +229.0525 1.394393 +243.0317 0.241367 +244.0394 0.144347 +257.0471 0.253907 + +# SampleName = Benzyl-butyl-phthalate +# InChI = InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 +# InChIKey = IRIAEXORFWYRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03512000000682747 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1434 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001011000001000101010001111001001110101101111000000000000000000000000000 +50.0151 0.87453 +51.0229 0.952013 +53.0022 1.626853 +53.9974 0.330189 +61.0072 0.211277 +62.0151 0.781957 +63.0229 4.884319 +65.0385 81.303029 +67.9892 0.365379 +89.0385 0.386118 +90.0464 0.106577 +91.0542 100 +93.0335 0.437673 +111.044 0.476197 +121.0285 0.671603 +121.0396 0.939841 +149.0232 0.235094 + +# SampleName = Trimipramine N-Oxide +# InChI = InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3 +# InChIKey = UNOPAPJVNIQNJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.2118 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001001000010011000010000110000001100000111001001000100100110110110010001001011001101101111001011010111111000000000000000000000000000 +56.0494 0.124874 +58.0651 3.585586 +60.0443 0.342913 +71.0729 1.01832 +84.0807 0.307226 +85.0885 0.136019 +86.0964 21.567925 +98.0965 0.286935 +99.1042 0.338039 +100.1121 0.748266 +116.1069 100 +132.0809 0.160816 +193.0877 0.213646 +194.0962 0.154594 +195.1043 2.899611 +208.1121 25.2361 +226.1225 0.413175 +249.1511 1.328112 +250.159 14.19194 +311.2117 4.292993 + +# SampleName = Fenthion-sulfone +# InChI = InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 +# InChIKey = ZDHYERRNXRANLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02820999992536599 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0171 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100100000100000001000000100001000000001000100000110000000000101100100000100011011010111010000101101111000000000000000000000000000 +50.0151 50.472069 +51.0229 85.444345 +52.0308 8.860344 +53.0022 12.091011 +53.0386 21.420548 +53.9974 1.526315 +55.0178 5.459937 +56.9794 0.740498 +56.9889 1.860852 +57.9872 5.785218 +58.995 5.744488 +59.9664 14.445924 +61.0073 4.974049 +61.0106 0.456882 +62.0151 23.646506 +62.0185 1.564592 +62.9453 46.090494 +62.9994 11.46126 +63.0229 100 +63.9436 0.605635 +64.0307 6.360461 +65.0021 4.696916 +65.0386 82.190118 +66.0464 13.687568 +67.0542 4.349088 +67.9893 0.876779 +68.9793 38.462219 +68.9888 2.636866 +69.9872 4.127843 +70.9949 10.171064 +74.015 3.703179 +75.0229 3.411418 +76.0306 2.038557 +77.0385 34.836584 +78.0464 28.892697 +78.9943 16.109497 +79.0177 1.83477 +79.0541 6.565207 +79.9479 1.696496 +80.9888 1.605623 +81.01 0.805841 +81.0334 1.873826 +81.9871 4.685877 +82.9949 1.546869 +84.0028 2.556443 +84.9742 0.469357 +89.0385 52.525319 +90.0464 0.941612 +91.0542 24.729642 +92.9793 2.69364 +93.0099 1.629035 +93.0334 0.399378 +94.0412 1.513995 +94.9949 4.047971 +95.0491 43.277893 +96.0028 1.87153 +97.0106 10.93481 +98.9841 2.535098 +102.0462 0.377789 +103.0541 2.068346 +105.0447 29.366865 +107.0045 4.095015 +107.049 1.824383 +108.0027 3.758471 +109.0105 4.554051 +121.0106 40.840922 +122.0185 0.652017 +134.0186 0.904362 +137.0054 0.70025 +138.9764 0.778564 + +# SampleName = Trimipramine N-Oxide +# InChI = InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3 +# InChIKey = UNOPAPJVNIQNJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010548000034305005 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.2118 +# NumPeaks = 122 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001001000010011000010000110000001100000111001001000100100110110110010001001011001101101111001011010111111000000000000000000000000000 +50.0151 0.934449 +51.0229 1.027079 +53.0022 0.322317 +53.0386 1.930271 +55.0417 0.104766 +55.0542 0.524338 +56.0495 34.977323 +58.0651 10.997285 +60.0444 1.126856 +62.015 0.482103 +63.0229 4.595284 +64.0307 1.274832 +65.0386 12.656786 +66.0464 0.746584 +68.0494 0.116323 +70.0651 4.743027 +71.0729 11.772114 +74.015 0.169774 +75.0229 1.347201 +77.0385 2.904816 +78.0464 0.431911 +79.0542 1.485548 +80.0494 0.126896 +81.0335 0.160734 +84.0807 1.517604 +86.0963 0.781177 +88.0307 0.181313 +89.0385 33.869557 +90.0464 9.517011 +91.0542 13.092228 +94.0413 0.146101 +95.0491 5.678462 +101.0385 0.346921 +102.0464 1.322496 +103.0542 2.819549 +104.0493 0.195377 +105.0447 3.441594 +106.0651 1.171006 +113.0387 0.403224 +114.0337 0.197732 +114.0464 0.489911 +115.0542 12.599964 +116.0494 1.68378 +116.062 0.482927 +117.0573 4.293301 +118.0652 0.537918 +119.0491 0.559475 +125.0387 0.132824 +126.0463 0.834444 +127.0415 0.163401 +127.0542 0.845792 +128.0494 5.255967 +128.062 2.68406 +129.0447 2.071951 +129.0574 0.410367 +129.0697 0.175836 +130.0652 2.599685 +132.0571 0.34116 +134.0597 0.114538 +137.0385 0.148778 +138.0463 0.162933 +139.0542 17.65043 +140.0495 4.847237 +140.062 4.733387 +141.0575 0.186655 +141.0698 0.834012 +142.0652 0.73481 +143.073 1.067835 +144.0807 0.459889 +145.0649 0.495898 +146.06 1.72386 +150.0464 1.279084 +151.0542 1.049771 +152.062 12.194424 +153.0573 0.953742 +153.0698 0.77556 +154.0652 1.427675 +155.0605 1.039025 +156.0807 0.302591 +163.0542 5.387991 +164.0497 0.86199 +164.062 10.306847 +165.0699 88.153462 +166.0651 20.511701 +166.0776 1.516939 +167.0729 25.129089 +168.057 3.733638 +168.081 0.319694 +169.0648 3.653505 +170.0601 0.570904 +176.062 2.917003 +177.0573 5.138564 +177.0694 1.615267 +178.0653 4.098437 +178.0776 7.483696 +179.0605 1.636702 +179.0729 3.144707 +179.0856 0.513398 +180.0808 3.27431 +183.0679 0.295698 +184.0757 0.596962 +189.0571 0.332737 +189.0699 1.963522 +190.0651 22.879918 +191.0729 100 +192.0807 57.014568 +193.0886 10.629962 +194.0599 0.37236 +194.0964 0.961514 +196.052 1.015669 +196.0751 0.10346 +202.0775 0.132778 +203.0729 0.908432 +204.0808 11.668212 +205.0886 0.978099 +206.0964 2.569661 +207.1044 0.158426 +216.0807 2.023088 +217.0887 7.816709 +218.0964 2.205103 +230.0965 0.569069 +232.1117 0.102251 + +# SampleName = Benzyl-butyl-phthalate +# InChI = InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 +# InChIKey = IRIAEXORFWYRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03512000000682747 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1434 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001011000001000101010001111001001110101101111000000000000000000000000000 +51.0228 0.164767 +57.0697 0.465501 +65.0383 0.387143 +91.0542 100 +149.0232 65.386555 +163.0389 0.155891 +181.0496 0.163071 +205.0859 16.819563 + +# SampleName = Norfenfluramine +# InChI = InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3 +# InChIKey = MLBHFBKZUPLWBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039956000023266824 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.0995 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000010110001100100000010000000000010000000001000101100011010111101000000000000000000000000000 +50.0151 0.300242 +51.0229 0.255027 +53.0022 0.423874 +57.0135 6.825699 +59.0291 4.277708 +62.015 1.026555 +63.0229 10.530284 +64.0307 1.239863 +65.0385 0.567221 +66.0464 0.432014 +68.9946 0.452463 +69.0134 0.239865 +74.015 0.994208 +75.004 0.839692 +75.0229 3.576612 +77.0021 4.204425 +81.0135 0.884263 +83.0291 59.209816 +87.0229 0.29659 +89.0385 28.542147 +90.0464 7.070738 +91.0541 0.404549 +93.0135 3.572756 +95.0102 0.176427 +95.0291 0.620329 +95.0491 0.370376 +98.0151 6.817394 +99.0229 26.019259 +101.0197 0.168707 +102.0463 0.228138 +107.0291 1.144075 +108.0369 0.762476 +109.0448 100 +111.0241 0.241058 +113.0197 1.401855 +113.0396 0.333462 +114.0276 0.232343 +115.0542 0.761684 +119.0292 4.998088 +120.0369 0.211596 +123.0352 0.674148 +125.0196 0.205696 +127.0354 0.373986 +131.0301 0.631578 +132.0181 0.75206 +133.0259 0.873005 +137.0397 0.647493 +138.0275 1.254644 +139.0353 1.278849 +141.0258 2.908542 +146.0526 0.862133 +147.0353 7.055783 +151.0355 0.28446 +158.0338 0.775519 +159.0416 1.81792 + +# SampleName = Norlidocaine +# InChI = InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) +# InChIKey = WRMRXPASUROZGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100010000110010000100010000011101011010010001000011101001101101000111101011110111111000000000000000000000000000 +58.0651 100 +105.0699 0.3781 +107.073 0.37273 +122.0965 2.679258 +123.0805 0.297836 +132.0808 0.366492 +150.0914 0.536036 + +# SampleName = ortho-Chlorophenylpiperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 +# InChIKey = PWZDJIUQHUGFRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +56.0494 0.350733 +58.0651 0.440881 +70.0651 5.149758 +71.0729 0.162861 +77.0384 0.155887 +91.054 0.183523 +117.0573 0.25719 +118.0651 3.293299 +119.073 12.424747 +120.0807 0.596046 +126.0104 0.111458 +127.0182 0.130327 +138.0103 0.213036 +140.026 1.161476 +152.0263 0.733489 +154.0417 93.219002 +161.1071 0.420903 +162.1151 1.137057 +166.0419 0.295784 +167.0368 0.104334 +168.0448 0.110552 +168.0572 0.111712 +180.0578 0.228904 +195.0684 5.049355 +197.0839 100 + +# SampleName = 2,6-Di-tert-butylpyridine +# InChI = InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 +# InChIKey = UWKQJZCTQGMHKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1747 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000010000000000000100000000100000000000000010001001000011000001000111101000000000000000000000000000 +55.0179 0.157943 +55.0543 1.888427 +57.0698 0.292733 +67.0542 0.190846 +69.0699 0.697747 +79.0541 0.46033 +80.0493 0.200159 +81.0335 0.134084 +82.0651 0.371615 +83.0855 0.404397 +91.0542 0.421884 +93.0699 0.271776 +95.0491 0.144225 +96.0443 0.291945 +103.0543 0.157292 +105.0699 0.843752 +106.0651 1.325649 +107.0729 1.133016 +108.0444 0.171708 +108.0807 0.279495 +109.0648 0.242131 +110.06 0.145656 +119.0492 0.131353 +119.073 0.292099 +120.0808 1.333507 +121.0886 9.892957 +122.06 1.791375 +123.0678 0.40694 +132.0805 1.406043 +133.0886 3.278851 +134.0964 1.023221 +135.1042 0.671085 +136.1121 0.56628 +146.0964 2.687891 +147.1043 9.466132 +148.1121 19.576216 +149.1199 7.48882 +150.0913 2.348139 +160.1118 0.150694 +161.1199 0.586092 +162.1277 100 +163.1355 12.692203 +176.1434 57.818194 +177.1512 17.652309 +192.1747 6.209328 + +# SampleName = Clenbuterol +# InChI = InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 +# InChIKey = STJMRWALKKWQGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054440000099020835 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0869 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000101001000000010000100110010000100010000010001000011111001101101000111111011110111111000000000000000000000000000 +53.0022 0.156705 +57.0698 17.238173 +60.0443 0.200646 +77.0385 0.174071 +93.0573 0.211524 +104.0494 3.487768 +105.0572 1.23492 +106.0651 1.08312 +113.015 0.380779 +116.0492 0.169178 +127.0182 0.185046 +131.0603 19.365546 +132.0681 100 +133.0759 7.897284 +134.0597 0.317877 +140.026 15.853455 +141.0338 1.939197 +150.0104 0.209539 +151.0183 10.610344 +152.0261 1.852198 +153.0213 0.972573 +158.976 0.253715 +160.9791 0.524028 +167.037 30.203678 +168.0447 91.441049 +169.0287 0.217016 +173.9872 1.361475 +176.0029 0.214927 +185.987 1.373554 +189.9816 0.570152 +190.9896 0.890345 +203.0137 1.646406 + +# SampleName = Norlidocaine +# InChI = InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) +# InChIKey = WRMRXPASUROZGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100010000110010000100010000011101011010010001000011101001101101000111101011110111111000000000000000000000000000 +58.0651 100 +122.0964 3.163176 +207.1493 42.153011 + +# SampleName = 2,6-Di-tert-butylpyridine +# InChI = InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 +# InChIKey = UWKQJZCTQGMHKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1747 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000010000000000000100000000100000000000000010001001000011000001000111101000000000000000000000000000 +51.0228 0.169541 +53.0022 0.294459 +53.0385 0.600353 +54.0338 0.281995 +55.0178 0.434003 +55.0542 2.133457 +56.0495 0.151812 +57.0698 0.68265 +58.0651 0.124368 +59.0491 0.109476 +65.0385 0.908197 +66.0464 0.48836 +67.0542 0.293129 +69.0698 0.484583 +77.0384 0.482793 +78.0337 0.550783 +78.0463 0.157592 +79.0542 3.810378 +80.0494 1.843838 +80.0621 0.460898 +81.0335 0.123659 +81.0573 0.798189 +82.0651 0.476978 +83.0364 0.147079 +91.0542 3.172493 +92.0496 0.526902 +93.0573 0.918498 +93.0699 4.261667 +94.0652 1.161348 +95.0365 0.473325 +95.0491 1.235259 +95.0729 0.55034 +96.0443 1.283872 +103.0542 1.065364 +104.0494 1.094368 +105.0447 1.023311 +105.0571 0.638913 +105.0698 0.850614 +106.0651 13.787834 +107.0729 2.314185 +108.0443 0.460508 +108.0806 0.579752 +109.0523 0.175817 +109.0648 0.113305 +110.0602 0.60326 +117.0573 0.165588 +117.0699 0.433418 +118.0651 2.322341 +119.073 9.042595 +120.0808 10.795697 +121.0523 0.481853 +121.0886 8.756628 +122.06 2.354093 +123.0678 0.425635 +124.0757 0.145554 +130.0649 0.342291 +131.0729 0.284814 +132.0808 51.96755 +133.0886 32.901883 +134.06 1.657402 +134.0964 4.049169 +135.1041 0.580567 +136.0758 0.444268 +136.1121 0.86992 +138.0913 0.72332 +144.0805 0.111674 +146.0964 86.720311 +147.1042 97.761694 +148.112 20.058874 +149.1198 1.699401 +150.0914 4.337617 +160.1121 2.20689 +161.1199 4.806085 +162.1277 100 +163.1353 0.969184 +176.1434 51.159415 +177.1513 1.046482 + +# SampleName = 2,6-Di-tert-butylpyridine +# InChI = InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 +# InChIKey = UWKQJZCTQGMHKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024328000023388086 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1747 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000010000000000000100000000100000000000000010001001000011000001000111101000000000000000000000000000 +50.0151 2.504913 +51.0229 2.66091 +53.0023 0.719109 +53.0386 5.75804 +54.0338 1.242778 +55.0179 0.491081 +55.0543 0.193071 +57.0699 0.642932 +65.0386 7.544208 +66.0464 2.839679 +67.0417 0.686771 +67.0542 0.565048 +68.0494 0.936092 +69.0573 0.155473 +74.0964 0.178064 +77.0385 4.239956 +78.0338 6.554167 +78.0464 3.832499 +79.0416 0.924819 +79.0542 8.046471 +80.0494 4.150116 +80.0621 0.43269 +81.0336 0.934589 +81.0573 0.700526 +82.0287 0.152034 +89.0386 1.344369 +90.0464 0.838691 +91.0543 33.422877 +92.0495 1.734998 +92.062 0.18173 +93.0573 3.061057 +93.07 1.651944 +94.0416 0.103094 +94.0651 1.540082 +95.0366 1.321049 +95.0492 16.851198 +96.0444 23.346747 +103.0543 2.053435 +104.0495 43.346861 +105.0448 11.653151 +105.0573 2.238672 +105.0699 0.875765 +106.0651 14.625438 +107.0729 1.126339 +108.0445 0.13673 +109.0523 0.880183 +109.0649 0.145179 +110.06 2.180213 +115.0543 1.332003 +116.0495 1.362519 +117.0573 21.316495 +118.0651 21.391145 +119.073 7.762512 +120.0444 0.211244 +120.0808 2.825833 +121.0523 0.677662 +121.0888 1.032627 +122.0601 2.98775 +128.0621 0.809336 +129.0699 0.442733 +130.0652 6.92373 +131.073 5.948742 +132.0808 67.243215 +133.0886 3.08153 +134.06 1.24296 +134.0965 0.18756 +136.0757 6.917103 +144.0809 4.287712 +145.0887 0.892731 +146.0965 100 +147.1043 3.340803 +148.1119 0.3858 +150.0916 0.156725 +160.1121 3.373369 +162.1275 0.389945 + +# SampleName = Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3 +# InChIKey = OKRJGUKZYSEUOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100000001000000000100010001001101110100010000000000000001001000001110101011010110000000000000000000000000000000 +53.0022 0.35765 +57.0699 20.853208 +60.0808 1.399681 +72.0807 0.359902 +74.0964 78.513221 +116.1433 100 + +# SampleName = Terbinafine +# InChI = InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +# InChIKey = DOMXUEMWDBAQBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02419999998437561 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.206 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010100000000110000001000001110001000000100100000010010000000000001001001100111001011010111101000000000000000000000000000 +53.0386 0.523447 +55.0542 0.426731 +57.0699 0.189439 +67.0543 0.166887 +77.0385 1.252897 +79.0542 2.77183 +81.0698 0.133942 +91.0542 5.234947 +93.0699 5.498654 +95.0491 1.604824 +103.0542 0.607703 +105.0447 1.182901 +105.0699 1.73925 +106.0777 0.228484 +115.0542 1.93658 +119.0856 0.416534 +139.0539 0.124938 +141.0698 100 +165.0699 0.134294 +170.0964 0.35653 +179.0852 0.12973 +190.0776 0.202767 +203.0856 0.100541 +205.1011 0.100811 + +# SampleName = N-Nitrosofenfluramine +# InChI = InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3 +# InChIKey = JVGWNJLSTCQSCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023759999976391555 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1209 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000001000000110000000000000000000000100000101000111001101111010010100001100010001000101000111001011010111111000000000000000000000000000 +59.0491 0.100549 +75.0552 11.357082 +109.0443 0.12561 +147.06 0.153362 +159.0415 100 +161.1199 0.390007 +167.0666 0.719011 +185.0777 0.151855 +187.0728 32.537287 +210.1088 3.102015 +211.1166 2.983886 +261.1208 0.810862 + +# SampleName = N-Nitrosofenfluramine +# InChI = InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3 +# InChIKey = JVGWNJLSTCQSCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023759999976391555 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1209 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000001000000110000000000000000000000100000101000111001101111010010100001100010001000101000111001011010111111000000000000000000000000000 +59.0491 0.288454 +75.0552 17.418628 +109.0445 0.104648 +147.0603 0.103492 +159.0415 51.777083 +167.0666 0.800244 +185.0773 0.375276 +187.0728 100 +210.1088 6.514467 +211.1166 7.238073 +219.1127 1.096732 +237.1232 3.349933 +261.1208 29.474351 + +# SampleName = Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3 +# InChIKey = OKRJGUKZYSEUOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100000001000000000100010001001101110100010000000000000001001000001110101011010110000000000000000000000000000000 +53.0022 100 +53.9974 28.453688 +57.0699 7.175322 +69.3101 6.253637 +78.0086 6.114872 +87.8152 5.020539 +111.9206 4.563801 + +# SampleName = Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3 +# InChIKey = OKRJGUKZYSEUOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100000001000000000100010001001101110100010000000000000001001000001110101011010110000000000000000000000000000000 +53.0022 100 +53.9974 20.902234 +54.01 8.317736 +57.0699 64.272724 +67.9893 38.505002 +68.929 11.096996 + +# SampleName = Clobazam +# InChI = InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 +# InChIKey = CXOXHMZGEKVPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03133600000637671 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0738 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001000110000101010011000100010101010011100011001110010100001111110000111100101000111011111111000000000000000000000000000 +68.9971 0.133268 +77.0384 0.11681 +105.0334 1.060916 +153.0212 0.386211 +181.0162 0.89136 +182.0841 0.124631 +216.0449 0.418745 +217.0525 0.357165 +218.0605 0.452136 +223.0868 0.241723 +224.0943 8.291415 +228.0216 0.140236 +233.0839 0.55677 +244.0396 0.87907 +259.063 100 +301.0737 0.93445 + +# SampleName = N-Nitrosodiethylamine (NDEA) +# InChI = InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 +# InChIKey = WBNQDOYYEUMPFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000005613801 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0866 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000010000000100000101000000001101011010010100000100000001000100000110001011010110010000000000000000000000000000 +57.0447 1.805005 +75.0553 100 +103.0866 49.2254 + +# SampleName = N-Nitrosofenfluramine +# InChI = InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3 +# InChIKey = JVGWNJLSTCQSCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023759999976391555 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1209 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000001000000110000000000000000000000100000101000111001101111010010100001100010001000101000111001011010111111000000000000000000000000000 +50.0151 1.823518 +51.0041 0.323124 +51.0229 0.916346 +53.0022 1.367336 +53.0386 0.309069 +53.9974 0.172505 +57.0135 40.022443 +59.0291 11.029799 +61.0072 1.874594 +62.0151 7.749213 +63.0229 44.882707 +64.0307 3.342269 +65.0022 0.434243 +65.0385 1.846432 +66.0463 0.156007 +67.9892 0.127318 +68.9946 1.876496 +69.0135 0.98216 +71.029 0.136148 +74.015 8.618573 +75.004 2.82638 +75.0229 8.197581 +77.0021 2.553012 +77.0385 0.512512 +78.0463 0.121182 +81.0135 3.745633 +83.0291 100 +87.0229 1.38806 +88.0118 0.655935 +89.0385 47.193163 +90.0464 4.362312 +91.0542 0.927581 +93.0135 9.535737 +95.0292 0.331563 +95.0491 0.955607 +96.0369 0.381953 +98.0151 35.982327 +99.0229 31.662321 +101.0197 0.44918 +102.0463 0.281 +105.0448 0.543423 +107.0291 4.430278 +108.0369 1.056053 +109.0448 39.887438 +111.0239 0.366371 +112.0118 0.362485 +113.0195 1.029496 +114.0275 0.51522 +115.0542 1.91937 +117.057 0.103862 +118.0212 0.331402 +119.0291 1.439731 +120.0369 1.04785 +123.0351 0.160639 +125.0197 0.61402 +125.0391 0.108671 +126.0464 0.152898 +127.0354 0.419857 +129.0447 0.140116 +131.0298 0.182347 +132.0181 1.020465 +133.0258 0.153819 +138.0275 1.615372 +139.0351 0.162274 +141.0258 1.864872 +146.0526 0.562267 +147.0352 1.539868 +151.0353 0.332075 +157.0257 0.110363 +158.0335 0.174462 + +# SampleName = Clenbuterol +# InChI = InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 +# InChIKey = STJMRWALKKWQGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054440000099020835 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0869 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000101001000000010000100110010000100010000010001000011111001101101000111111011110111111000000000000000000000000000 +57.0699 11.356297 +60.0444 0.1119 +104.0492 0.109404 +131.0604 12.457209 +132.0681 44.308219 +140.026 0.599484 +151.0183 1.304291 +167.037 20.728692 +168.0448 31.613443 +169.0289 0.106943 +173.9871 0.192865 +176.0033 0.200342 +185.9871 4.038932 +203.0136 100 +221.0243 0.961317 +259.0762 0.3199 + +# SampleName = Clobazam +# InChI = InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 +# InChIKey = CXOXHMZGEKVPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03133600000637671 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0738 +# NumPeaks = 180 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001000110000101010011000100010101010011100011001110010100001111110000111100101000111011111111000000000000000000000000000 +50.0151 42.665585 +51.0229 27.14381 +52.0181 2.05208 +52.0308 0.322678 +53.0021 3.640035 +53.0386 31.559418 +54.0464 1.234104 +55.0178 2.315392 +61.0073 0.550932 +61.9791 0.918629 +62.015 3.86927 +63.0229 51.169221 +64.0181 7.692893 +64.0307 5.646156 +65.0021 3.738298 +65.0385 69.612205 +66.0338 0.972518 +66.0464 14.393343 +67.0416 0.941055 +67.0542 0.375689 +68.997 16.424074 +72.9839 13.163783 +74.015 4.057906 +75.0228 22.876235 +76.0181 7.888321 +76.0306 1.515125 +77.0385 76.930431 +78.0338 10.457645 +78.0463 3.380181 +79.0416 0.514372 +79.0542 0.292678 +80.0494 1.366486 +81.0334 7.882299 +84.9839 3.13357 +86.9996 4.415083 +88.0306 0.280013 +89.0385 4.453723 +90.0338 99.463454 +91.0416 56.560519 +91.0542 10.300157 +92.0494 30.846771 +93.0334 0.309881 +93.0573 4.035011 +94.0413 1.233262 +95.0491 93.080369 +96.0443 1.434709 +96.9839 0.406439 +98.9995 34.453561 +100.0075 0.478017 +100.0181 3.838997 +101.0384 0.876616 +102.0337 5.380166 +102.0464 0.949089 +103.029 1.859803 +103.0417 1.019764 +103.0542 1.850857 +104.0494 4.364789 +105.0447 68.879748 +106.0288 0.579073 +106.0417 0.523537 +108.0443 2.868543 +110.0599 0.388608 +110.9995 2.478485 +111.9948 3.813793 +112.0074 0.974665 +113.0027 0.489717 +113.0384 3.163039 +114.0105 7.717405 +114.0337 0.562146 +114.0464 1.022209 +115.0541 9.483081 +116.0368 0.312952 +116.0494 1.967953 +117.0447 28.660716 +117.0571 2.476814 +118.0525 95.160141 +119.0603 18.784836 +120.0442 1.90838 +123.9949 2.73189 +125.0027 3.277896 +125.0385 4.836927 +126.0105 6.633008 +126.0464 4.576047 +127.0184 0.447051 +127.0416 2.102991 +127.0542 8.545247 +128.0494 15.601533 +128.0619 1.098181 +129.0102 2.972416 +129.0446 10.209715 +129.0572 2.960825 +130.0055 0.944294 +130.0399 10.264478 +130.0649 1.787346 +131.0603 1.120209 +132.057 0.24051 +133.0395 0.396977 +135.0552 2.207422 +135.9948 0.530816 +137.0027 0.574161 +137.0385 0.536005 +138.0105 2.236827 +138.0461 0.518525 +139.0057 9.794652 +139.0542 28.772202 +139.9897 5.448201 +140.0494 27.714269 +140.0616 3.726761 +141.0214 1.101652 +141.0572 1.525266 +141.0698 1.912832 +142.0526 1.097221 +143.0489 0.912693 +143.0606 0.457008 +144.0444 0.306376 +145.0508 14.598751 +145.0648 5.421135 +146.06 6.233151 +147.0553 3.435509 +148.0632 0.279256 +150.0418 2.755299 +151.0419 0.428337 +151.0542 2.67954 +152.0135 1.320046 +152.0494 10.514873 +152.062 6.360853 +153.0213 34.106579 +153.0447 6.036288 +153.0573 15.700778 +154.0651 25.142488 +155.0603 17.37365 +156.0681 1.071013 +157.052 0.337559 +162.0105 0.396491 +163.0054 3.361185 +164.0007 1.996917 +164.0494 3.931702 +165.0213 2.25841 +165.0451 0.429768 +165.0572 1.315358 +166.0651 39.215458 +167.0729 46.827954 +168.0682 7.762341 +168.0803 2.677636 +169.0648 3.980723 +169.0759 1.027638 +170.06 12.229839 +171.0553 4.345583 +174.0104 0.314969 +177.0573 2.817546 +178.053 0.358088 +178.0651 6.260449 +179.0603 100 +180.0567 4.777326 +180.0681 72.590565 +180.0797 7.223747 +181.0161 3.307163 +181.0759 24.431528 +182.06 0.942918 +182.0838 1.291066 +184.0753 0.271665 +188.0261 1.151476 +189.0211 0.342263 +191.0372 0.351031 +191.0596 0.222697 +192.0684 1.771421 +193.076 7.646488 +194.0838 5.32721 +195.0916 10.480663 +196.0756 0.238324 +197.0707 1.899134 +202.029 0.894987 +205.0761 1.6691 +206.0836 0.892682 +208.0631 1.650019 +212.0581 1.42316 +214.0288 1.316694 +215.037 52.722959 +216.045 1.272891 +223.0868 0.442774 + +# SampleName = Clobazam +# InChI = InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 +# InChIKey = CXOXHMZGEKVPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03133600000637671 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0738 +# NumPeaks = 130 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001000110000101010011000100010101010011100011001110010100001111110000111100101000111011111111000000000000000000000000000 +50.0151 1.361283 +51.0229 1.908661 +53.0386 10.182786 +55.0178 0.481291 +63.0229 0.558396 +65.0385 1.976254 +66.0337 0.187637 +66.0463 1.446085 +68.9971 5.427801 +75.0227 0.209223 +77.0384 18.26633 +78.0337 0.199976 +78.0463 0.96536 +79.054 0.151668 +80.0494 0.141903 +81.0334 1.113692 +90.0338 6.019551 +91.0417 0.766304 +91.0542 13.851463 +92.0494 4.693536 +93.0447 0.177649 +93.0573 1.045506 +94.0413 0.483657 +95.0491 29.455596 +98.9995 1.32445 +102.0337 0.126314 +104.0494 1.981084 +105.0335 61.036256 +105.0447 21.090096 +106.0416 0.157118 +107.0604 0.408298 +108.0442 0.152599 +109.0647 0.134499 +112.0074 0.453135 +113.0027 0.149998 +114.0105 0.180002 +115.0538 0.107339 +117.0446 12.157436 +118.0525 26.704957 +119.0603 4.158712 +126.0104 4.148971 +127.0183 0.400318 +128.0261 0.536183 +129.0446 1.620161 +130.0402 0.151818 +130.065 0.115069 +131.0604 0.170127 +135.0552 2.578956 +138.0105 0.569762 +139.0057 0.625311 +139.0539 0.328417 +140.0261 2.000612 +140.0494 0.321651 +141.0214 1.145233 +141.034 0.447507 +141.0699 0.146281 +145.0508 16.652453 +146.0475 2.798806 +147.0552 7.320202 +148.0631 1.098281 +150.0426 0.155487 +152.0135 0.435838 +152.062 0.129911 +153.0213 100 +154.065 4.6943 +155.0372 0.352921 +155.0603 0.136331 +155.0727 0.476027 +163.0056 0.165614 +164.0491 0.218823 +165.0214 1.846416 +166.0651 15.05571 +167.0729 23.784519 +168.0084 0.392349 +168.0682 0.504892 +168.0806 2.074514 +169.0759 0.481788 +169.0886 0.500922 +170.0841 0.189642 +178.0649 0.611101 +179.0603 1.081083 +179.0728 1.856394 +180.0688 1.417964 +180.0806 7.242315 +181.0162 10.208786 +181.0759 22.108541 +182.024 10.470766 +182.0838 10.870816 +183.0319 2.765462 +183.0916 0.362815 +184.0757 0.147569 +190.0294 0.454922 +190.0415 0.106763 +191.0598 0.389225 +193.0762 0.352795 +194.0839 1.076215 +195.0916 63.337662 +196.0756 2.596466 +196.0996 0.786617 +197.1072 0.110915 +200.0258 1.522944 +201.0337 0.445384 +202.0294 0.447952 +202.0417 2.602517 +203.0369 5.114184 +205.0763 1.216191 +206.0838 0.356489 +207.0917 9.970907 +208.063 2.866137 +209.0709 10.345729 +214.0417 2.876875 +215.037 58.382463 +216.0449 51.412093 +217.0526 5.00734 +218.0606 0.581173 +221.0707 0.338197 +222.0785 0.122439 +223.0865 82.756157 +224.0943 79.346341 +229.0287 0.194761 +229.0524 2.01171 +230.0607 1.123883 +231.0683 0.514464 +241.0528 0.120191 +243.0318 2.058907 +244.0397 12.007427 +255.068 0.135876 +257.0475 1.198868 +258.0552 1.258081 +259.0631 6.711215 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02546400000369431 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.027 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +50.0149 0.338341 +51.0227 0.458442 +53.0386 17.859251 +55.0178 1.089972 +68.997 0.187759 +77.0384 25.734254 +81.0334 2.208372 +94.0413 0.475162 +95.049 59.807839 +105.0446 42.662724 +141.0003 100 +158.0269 1.326148 + +# SampleName = Chlorcyclizine +# InChI = InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 +# InChIKey = WFNAKBGANONZEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002352000024075096 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1466 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100000111000001000010100100010001100110101110010011000010011000101101101001011010111101000000000000000000000000000 +50.0151 0.410383 +51.0229 0.506309 +53.0022 0.771405 +61.0073 1.655286 +62.0151 6.586742 +63.0229 22.869477 +64.0307 0.134393 +65.0386 11.486812 +72.9839 11.227922 +74.0151 2.41482 +75.0229 3.071945 +76.0307 1.576227 +77.0385 0.453614 +86.0151 3.675584 +87.0229 7.134853 +88.0308 2.812048 +89.0386 25.710999 +90.0465 0.774257 +91.0542 5.687503 +98.0152 1.858373 +98.9996 3.880342 +99.0229 1.167233 +100.0307 0.59701 +101.0387 0.196389 +102.0464 1.437198 +105.0449 0.324766 +111.0228 0.778411 +113.0386 11.053939 +114.0464 2.481952 +115.0542 80.548816 +122.9994 0.636702 +125.0154 0.370302 +125.0387 0.489945 +126.0464 5.03788 +127.0543 0.430388 +128.062 0.133179 +129.0448 0.343753 +132.057 1.110825 +136.0075 0.338019 +137.0386 3.199814 +138.0464 3.009715 +139.0542 68.001676 +140.062 1.123658 +145.065 0.196987 +149.0154 1.134552 +150.0464 2.221134 +151.054 0.183736 +152.0624 0.150833 +155.0604 0.530273 +161.0386 0.81041 +162.0464 4.064854 +163.0542 100 +164.062 49.545491 +165.0699 98.754975 +168.057 20.432798 +169.0648 0.408524 +179.0606 0.155036 +194.0362 0.907932 +196.0519 8.254038 + +# SampleName = Clenbuterol +# InChI = InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 +# InChIKey = STJMRWALKKWQGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054440000099020835 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0869 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000101001000000010000100110010000100010000010001000011111001101101000111111011110111111000000000000000000000000000 +50.0151 0.564932 +51.0228 0.627226 +52.018 0.202193 +53.0022 0.788771 +53.0386 2.20716 +53.9974 0.1642 +55.0178 0.190999 +55.0543 0.108107 +57.0699 8.060476 +60.0444 0.173927 +61.9792 0.345693 +63.0229 1.011777 +65.0385 0.884712 +66.0463 0.380546 +67.0416 0.62458 +67.9892 0.191419 +72.9839 0.113223 +75.0228 0.900775 +77.0384 4.231841 +78.0337 1.207441 +78.0464 3.723508 +79.0416 2.320452 +79.0541 2.479334 +80.0494 6.625342 +81.0334 0.110632 +81.0573 0.654563 +88.0307 0.419244 +89.0385 6.299922 +90.0338 2.204275 +90.0464 0.483081 +91.0417 0.916223 +92.0494 2.432764 +93.0573 1.992453 +95.0491 6.315501 +96.0443 2.86131 +98.9996 0.850987 +100.0073 0.313724 +102.0338 0.521319 +103.0416 0.330032 +104.0494 58.171397 +105.0447 5.007852 +105.0573 25.456047 +106.0651 27.359041 +108.0444 0.724551 +109.0523 0.128523 +110.9995 0.135741 +111.0315 0.15392 +112.0073 0.131065 +113.0152 4.425645 +114.0105 0.461606 +114.0338 0.6284 +115.0416 2.252549 +116.0494 5.615037 +117.0445 0.51431 +117.0572 8.770734 +118.0525 1.318417 +120.0443 0.388938 +122.9995 2.122864 +124.0074 1.865097 +125.0027 0.982294 +126.0105 1.507501 +127.0183 3.120575 +129.0102 0.291099 +130.04 0.841825 +130.0523 0.141514 +131.0604 43.358456 +132.0682 86.018408 +133.076 14.617754 +134.0599 6.078029 +137.0473 0.264344 +138.0106 1.454536 +139.006 0.98738 +139.0184 1.115493 +140.0261 100 +141.0338 2.723562 +144.0557 2.095051 +145.968 0.780065 +150.0104 0.405451 +151.0183 14.780465 +152.0134 0.367508 +152.0262 2.401803 +153.0213 6.310557 +160.9793 3.02236 +161.987 0.206075 +166.0294 0.428689 +167.037 12.579132 +168.0448 6.85777 +172.9555 0.321092 +172.9664 0.152807 +173.9872 3.790582 +189.9819 0.303793 + +# SampleName = 4-chloro-N,N-dimethylaniline +# InChI = InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 +# InChIKey = IONGEXNDPXANJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047000000023444954 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0575 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000111000001000000000100010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +106.065 0.303305 +120.0806 0.171593 +121.0885 2.243468 +140.026 7.081982 +141.0338 100 +156.0573 14.871812 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02546400000369431 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.027 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +50.0151 42.2751 +51.0229 62.085603 +53.0386 33.802624 +55.0178 2.039049 +65.0021 1.657059 +65.0385 0.17492 +66.0099 0.149733 +67.0542 0.782932 +68.9971 0.311651 +75.0229 0.340228 +77.0385 89.27522 +79.98 0.384765 +80.0255 0.104006 +81.0334 4.167259 +94.0412 0.549363 +95.0491 100 +105.0447 71.236674 + +# SampleName = Clenbuterol +# InChI = InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 +# InChIKey = STJMRWALKKWQGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054440000099020835 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0869 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000101001000000010000100110010000100010000010001000011111001101101000111111011110111111000000000000000000000000000 +51.0228 0.103241 +53.0022 0.248802 +57.0699 13.359782 +60.0443 0.18935 +77.0384 0.423286 +78.0463 0.281634 +79.0416 0.268642 +80.0494 0.734556 +89.0386 0.192318 +92.0493 0.317999 +93.0573 0.426566 +95.049 0.369853 +96.0443 0.100169 +104.0494 11.167538 +105.0448 0.402804 +105.0573 5.398959 +106.0651 5.240474 +113.0151 1.154244 +115.0415 0.103269 +116.0493 0.873257 +117.0572 0.998875 +122.9997 0.197428 +124.0074 0.106781 +127.0182 0.773544 +131.0604 20.556722 +132.0682 100 +133.076 17.139025 +134.06 1.233511 +140.0261 40.367635 +141.0339 3.655902 +144.0557 0.250877 +145.9685 0.28232 +150.0105 0.49291 +151.0183 13.226823 +152.0261 3.019214 +153.0213 2.496791 +158.9761 0.261792 +160.9793 1.511198 +161.9872 0.191645 +166.0294 0.309263 +167.037 26.405663 +168.0448 54.744282 +173.9631 0.353646 +173.9871 2.858185 +185.987 0.245369 +189.9818 0.776068 +190.9895 0.414749 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02546400000369431 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.027 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +50.0151 2.584392 +51.0229 2.937868 +53.0386 28.280499 +55.0178 1.719236 +67.0541 0.247663 +68.9971 0.247075 +77.0385 45.977585 +79.0541 0.148203 +79.9799 0.142838 +81.0334 3.915778 +94.0413 0.654918 +95.0491 100 +105.0447 72.408039 +141.0003 0.230457 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02546400000369431 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.027 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +50.0151 7.186497 +51.0229 7.244877 +53.0386 30.568305 +55.0178 1.940989 +65.0022 0.354427 +67.0542 0.483294 +68.997 0.3318 +75.0228 0.21279 +77.0384 56.830928 +79.98 0.290864 +81.0334 3.714999 +94.0413 0.863626 +95.049 100 +105.0446 70.558517 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02653599997870515 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0125 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +78.973 0.775987 +79.9811 0.999288 +89.0245 0.12342 +92.0506 22.763828 +93.0346 0.327795 +93.9604 0.147197 +156.0126 100 +156.9964 1.296016 + +# SampleName = 4-chloro-N-methylaniline +# InChI = InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 +# InChIKey = XCEYKKJMLOFDSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0029359999871303444 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0418 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +107.0728 3.294025 +127.0182 66.687347 +142.0417 100 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02653599997870515 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0125 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +61.9706 0.808153 +61.9883 0.248048 +63.9624 0.930091 +77.9654 0.75163 +78.9733 5.533371 +79.9812 8.801553 +80.9651 0.312559 +92.0506 92.161347 +93.0345 1.389208 +93.9604 2.63402 +156.0126 100 +156.9965 1.612889 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02546400000369431 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.027 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +50.0151 55.507512 +51.0229 100 +53.0022 1.089718 +53.0386 3.040036 +55.0177 0.118396 +65.0021 4.378772 +65.0385 0.346571 +66.01 0.64447 +74.015 1.268489 +75.0228 1.176109 +77.0385 13.38846 +81.0334 0.42074 +95.0491 9.365622 +105.0447 6.524675 + +# SampleName = Tributylphosphine oxide +# InChI = InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = MNZAKDODWSQONA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028114000002688044 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1872 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000010000000000000001000000000101110100000100011001000001001000001110001010000100010000000000000000000000000000 +78.0226 0.603263 +92.0384 0.528346 +106.0541 0.112713 +120.07 0.112977 +161.1089 0.239768 +163.1246 0.882547 +175.1247 0.100486 +191.1557 0.337971 +219.1872 100 + +# SampleName = ortho-Chlorophenylpiperazine +# InChI = InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 +# InChIKey = PWZDJIUQHUGFRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0020959999744718516 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.084 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000001000100100111000100000010100110010001100000101110000011000111011000101101101101011010011101000000000000000000000000000 +50.0151 13.657883 +51.023 18.004942 +52.0182 0.42893 +53.0022 1.543408 +53.0386 3.067162 +54.0338 0.190883 +54.0464 0.394555 +55.0178 0.306836 +55.0417 0.142033 +56.0495 1.170962 +58.0651 0.161276 +62.0151 1.193605 +63.0229 8.410866 +64.0182 1.404988 +64.0307 2.12312 +65.0386 43.754904 +66.0464 2.123503 +67.0417 0.303386 +68.0496 0.134458 +72.9839 6.91335 +74.0151 8.806783 +75.0229 17.702225 +76.0306 0.812839 +77.0385 10.732767 +78.0337 0.627683 +78.0464 1.069455 +80.0494 0.322763 +81.0334 0.57348 +84.9839 1.924415 +85.076 0.146067 +89.0386 15.392865 +90.0339 0.698973 +90.0464 8.016285 +91.0542 100 +92.0495 1.684646 +92.062 0.414409 +93.0573 2.196403 +94.0413 0.151642 +95.0491 12.241458 +96.0443 0.696391 +98.9996 4.738857 +100.0074 0.710288 +102.0464 0.165331 +103.0542 0.183069 +104.0495 2.541712 +105.0447 5.918745 +110.9996 0.555104 +112.0075 0.619262 +116.0494 0.702406 +117.0573 15.927986 +118.0651 29.360571 +127.0183 1.430227 +129.0102 0.497176 +130.065 0.178428 +139.0057 1.508053 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02653599997870515 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0125 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +61.9706 100 +63.9624 91.482623 +65.0397 5.709491 +77.9655 14.371284 +78.9733 56.16126 +79.9574 3.815806 +79.9812 22.646596 +80.9651 6.52679 +92.0506 29.455484 +93.0346 8.465372 +93.9604 37.311015 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02653599997870515 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0125 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +61.9706 46.062924 +63.9624 28.91615 +65.0397 1.570733 +77.9655 10.769757 +78.9733 60.951794 +79.9574 4.935414 +79.9812 44.584523 +80.9651 5.626628 +92.0506 100 +93.0346 8.380028 +93.9604 38.588565 +156.0127 2.563342 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02653599997870515 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0125 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +61.9706 4.451757 +61.9884 0.578136 +63.9624 1.942058 +77.9655 2.800457 +78.9733 15.492917 +79.9812 19.3952 +80.9651 1.351508 +92.0506 100 +93.0346 2.37754 +93.9604 10.286712 +156.0126 31.297686 +156.9966 1.02578 + +# SampleName = Norlidocaine +# InChI = InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) +# InChIKey = WRMRXPASUROZGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100010000110010000100010000011101011010010001000011101001101101000111101011110111111000000000000000000000000000 +50.0151 7.024074 +51.023 36.809948 +53.0386 19.281811 +58.0651 100 +63.0229 1.609498 +64.0307 1.054941 +65.0386 12.552666 +77.0386 22.414367 +79.0542 28.159644 +80.0494 4.100778 +81.0337 1.066796 +89.0386 18.168356 +90.0465 8.853793 +91.0543 16.737062 +95.0492 44.598353 +96.0443 1.526454 +103.0541 5.110533 +105.0448 27.810841 +106.0651 98.309939 +107.0491 1.200585 +107.073 5.09128 +117.0572 2.129462 +118.0653 1.361909 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010475999999925989 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0512 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +69.0335 0.88029 +109.0447 0.165176 +132.0182 0.185436 +141.0144 0.120497 +144.0183 0.102001 +149.021 0.508086 +156.9917 0.203295 +159.0417 1.009864 +160.0131 0.29908 +164.9982 0.407404 +172.0128 0.435056 +173.0208 0.111906 +175.0366 0.172746 +176.9982 1.016816 +177.0159 0.797696 +179.0138 0.114296 +188.0079 0.206881 +189.016 2.843207 +192.9932 1.284463 +206.0188 0.73057 +219.9803 3.033225 +220.9881 3.668996 +250.9985 100 +283.0248 0.748564 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02653599997870515 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0125 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +61.9706 61.67458 +63.9625 100 +65.0396 2.727987 +77.9655 7.671621 +78.9734 17.149437 +79.9574 2.488779 +79.9812 3.613751 +80.9652 1.523899 +92.0506 3.538843 +93.0346 0.742882 +93.9604 13.306383 + +# SampleName = Iodosulfuron-methyl +# InChI = InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22) +# InChIKey = VWGAYSCWLXQJBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02816799991478547 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.9782 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000101000011000110000000000001010100111100100100000101011011000001110001100110001000110010100001011111101100110110110111111110111100101111111111000000000000000000000000000 +56.0495 54.801361 +57.0448 6.0222 +58.0288 34.05619 +67.0291 2.41448 +68.0244 0.424909 +69.0084 25.286129 +73.0761 0.102502 +76.0307 1.319085 +78.0464 2.908078 +78.9848 1.218712 +82.04 0.223085 +83.024 40.60933 +84.0557 0.329137 +85.0397 1.592902 +91.0179 0.232062 +91.0417 0.444613 +94.0414 0.941907 +100.0506 1.895369 +101.0261 0.389481 +104.0258 0.113646 +105.0336 1.020498 +106.0413 0.696656 +110.0349 0.779084 +117.021 0.711017 +119.0128 0.430042 +119.0367 2.147122 +120.0205 0.106653 +125.0348 0.308104 +134.0363 13.771564 +141.0772 15.574306 +145.016 2.936457 +151.0264 0.735194 +166.0262 9.437148 +167.0565 100 +177.0057 2.358421 +215.9307 3.587347 +217.9226 4.072347 +217.9457 0.377916 +220.9459 0.781758 +230.9301 0.482272 +230.9415 1.605713 +232.9455 0.117514 +245.9175 0.884291 +245.9412 1.31108 +246.9254 0.575743 +255.9366 0.516118 +260.9409 9.312091 +263.9278 0.837928 +271.9205 2.125707 +309.9035 0.405926 +324.9026 0.840317 +335.8823 0.617175 + +# SampleName = Dimoxystrobin +# InChI = InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) +# InChIKey = WXUZAHCNPWONDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1703 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001100000000010011110100001000001110110001010010111100000000001001111110111111111111111111000000000000000000000000000 +58.0287 39.43656 +89.0384 0.207025 +116.0494 100 +117.0571 0.358146 +118.065 0.904756 +121.0648 0.627384 +123.0804 0.17722 +134.06 4.3452 +135.0804 0.551436 +145.0761 0.164107 +146.0599 0.157732 +148.0756 1.478639 +174.0786 0.31712 +182.0965 0.274186 +193.1018 0.795687 +195.1043 0.64237 +195.1167 0.282289 +196.112 0.534302 +205.0972 46.348872 +207.113 0.217992 +210.1277 2.945852 +220.1121 0.316217 +221.0962 0.702986 +222.1035 0.304906 +223.0992 4.589639 +236.1069 0.200515 +238.1226 11.672555 +249.0909 1.059978 +252.1382 0.556813 +262.1225 0.203792 +268.1333 0.150222 +280.1331 1.000535 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026279999985945324 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0958 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +191.0139 0.884073 +192.0224 0.262756 +223.0408 0.395332 +234.0696 100 +266.0958 70.7527 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +50.0035 1.653193 +65.9985 0.151107 +68.9958 1.116306 +97.0083 5.836582 +99.0113 0.187345 +99.0239 0.313571 +101.0396 12.5891 +102.0349 0.268354 +105.0144 0.210129 +111.0114 0.169386 +116.0506 0.33367 +117.0146 2.950843 +117.0346 0.197254 +119.0176 0.178786 +126.035 0.255477 +129.0146 1.459661 +131.0376 0.31436 +134.0611 0.329923 +136.0129 0.760358 +137.0207 1.80392 +138.0349 0.332743 +142.0097 0.277917 +143.0176 1.820758 +145.0095 14.418751 +145.027 15.742025 +146.0251 0.185767 +149.0207 3.253471 +151.024 0.236384 +156.0193 25.091392 +158.0412 0.651077 +159.0422 0.195564 +160.014 0.622581 +161.022 4.673404 +162.0159 1.085555 +163.0242 3.640991 +165.0157 24.400893 +169.027 23.982742 +170.0226 0.257263 +171.0429 0.24315 +182.0222 23.537397 +183.0301 38.453938 +184.0379 1.534489 +185.0219 100 +187.0553 0.77992 +189.0164 1.421883 +207.0618 0.742967 +208.0384 0.772936 +210.0537 0.2716 +212.0329 0.63731 +214.0123 0.838497 +226.0678 0.198438 +227.0208 0.547093 +228.0822 0.169406 +240.0277 7.378717 +286.0861 0.21426 +288.0643 3.297521 +316.0588 1.655038 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 155 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +50.0152 18.944587 +51.0042 0.792784 +51.023 15.255172 +52.0308 0.515958 +53.0022 0.64192 +53.0386 5.927997 +55.0179 0.173912 +57.0135 2.613673 +58.0288 4.541833 +61.0073 0.825854 +62.0151 2.167117 +63.023 7.89098 +65.0022 2.423861 +65.0386 5.110006 +66.01 0.457349 +66.0464 0.523829 +67.0543 0.191456 +68.9947 2.78391 +74.0151 12.160353 +75.0041 5.755208 +75.0229 15.195131 +76.0307 8.43516 +77.0386 17.366124 +78.0464 5.50503 +79.0543 0.240481 +81.0135 2.570771 +81.0335 1.19507 +83.0292 2.623354 +86.0151 3.032098 +87.023 6.190231 +88.0308 0.928663 +89.0386 14.680875 +90.0465 1.304263 +91.0542 1.685385 +93.0135 0.927285 +94.0413 0.499585 +95.0492 21.155324 +98.0152 11.96365 +99.0042 2.16294 +99.023 8.365631 +100.0308 2.209615 +101.0198 1.223629 +101.0387 0.992457 +102.0465 17.476077 +103.0543 0.769281 +104.0496 1.125768 +105.0448 13.122287 +107.0292 3.007489 +109.045 1.06523 +110.0151 1.47642 +111.0229 2.436637 +113.0386 4.327595 +114.0276 0.174211 +114.0465 0.470886 +115.0543 8.179872 +116.0493 0.173198 +119.0104 0.245466 +119.0292 0.102409 +119.0491 0.62708 +120.037 0.570973 +122.0152 1.306349 +123.0042 0.560813 +123.023 1.742972 +123.0354 1.060697 +125.0198 1.84532 +125.0387 6.281114 +126.0465 28.638958 +127.0543 4.225354 +128.0621 11.361855 +129.0447 1.929908 +131.0293 1.789948 +133.0449 2.296201 +135.0229 0.219966 +137.0386 4.241253 +138.0277 0.659494 +138.0465 2.199093 +139.0543 11.016817 +143.0101 0.132955 +143.0492 0.722408 +144.0369 1.25397 +145.026 0.726157 +145.065 2.130797 +146.0526 0.652025 +149.02 0.892112 +149.0387 3.763069 +150.0465 81.019186 +151.0355 2.374623 +151.0543 17.965663 +152.0621 37.040475 +155.0291 1.385586 +155.0494 0.591292 +155.0605 4.450998 +157.0449 2.305655 +161.0386 3.946112 +162.0278 0.447405 +162.0465 2.535634 +163.0543 7.72483 +164.062 0.670643 +165.0701 1.631977 +167.0295 0.130595 +167.0493 1.276201 +168.0372 1.846736 +168.057 0.826469 +169.0649 56.226792 +170.0527 3.471187 +174.0466 8.691566 +175.0354 1.469249 +175.0543 4.648088 +176.0622 100 +177.0699 4.734831 +178.0779 1.513083 +179.0294 2.24121 +179.0605 20.055263 +180.0371 2.3134 +181.0449 9.185048 +182.0531 0.263178 +183.0608 0.482021 +183.0805 0.614389 +185.0386 2.254258 +185.0598 1.643195 +186.0276 0.737727 +186.0463 1.922598 +187.0545 7.345901 +188.0433 0.426811 +188.0623 0.471647 +189.0699 0.600666 +190.0415 0.174931 +192.0371 0.264746 +192.057 0.163391 +193.065 7.234457 +194.0528 4.766815 +195.0606 0.562706 +196.0685 0.546189 +197.0201 0.120569 +197.0513 0.734259 +199.0356 3.516256 +200.0432 0.439212 +201.0506 0.874007 +203.0604 2.94044 +204.0372 1.441698 +205.0451 20.606147 +206.0528 2.248846 +207.0607 2.631503 +210.0477 0.853083 +212.027 0.66477 +212.0434 0.173323 +215.0417 0.114113 +219.0416 0.202603 +223.0357 3.252092 +224.0433 1.057083 +225.0512 4.036171 +227.0669 0.121434 +228.0387 0.179308 +238.0426 0.161384 +243.0417 0.267047 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02546400000369431 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.027 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +50.015 0.612791 +51.0228 0.971889 +53.0386 29.813002 +55.0178 1.986446 +68.997 0.328407 +77.0384 37.843158 +81.0334 3.808758 +94.0412 0.661558 +95.049 100 +105.0446 73.008531 +141.0004 26.06873 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +50.0151 0.408723 +51.0229 0.557263 +53.0386 3.082236 +55.0179 0.199099 +58.0288 7.309707 +77.0385 5.796198 +79.0542 0.218587 +81.0335 0.429097 +89.0386 0.117915 +90.0464 0.304859 +91.0543 1.317674 +94.0413 0.169601 +95.0492 10.389357 +102.0464 0.425612 +103.0543 2.988804 +104.0495 0.115929 +105.0336 15.351113 +105.0448 6.111531 +109.0449 0.476539 +115.0543 0.273358 +118.0413 0.149995 +118.0652 0.585045 +120.0808 3.536683 +126.0462 0.11313 +127.0354 0.245349 +130.065 0.243777 +131.0492 0.122724 +131.0731 0.259953 +133.045 0.225637 +139.0354 0.119287 +145.026 0.733958 +147.0352 0.262191 +151.0355 2.547841 +151.0541 0.145913 +152.0621 4.746396 +159.0418 0.58896 +165.07 1.413303 +167.0303 0.259649 +169.0261 3.476552 +169.0649 0.235757 +171.0416 0.692686 +173.0321 0.117082 +176.0622 2.304763 +177.07 5.32542 +178.0778 100 +179.0856 0.468505 +180.0619 0.161599 +183.0416 0.166944 +183.0606 0.63599 +185.0448 0.264117 +186.0524 0.144733 +187.0546 0.21425 +189.07 1.278736 +190.0778 0.136051 +196.0684 3.115881 +197.0211 1.046985 +197.0319 0.151551 +201.0511 2.862016 +204.081 0.277976 +205.0653 0.460766 +206.0527 0.207024 +207.0607 25.412045 +208.0684 0.430077 +209.0762 0.941465 +210.0524 0.137623 +214.059 1.155363 +217.0888 0.120609 +218.0965 0.154017 +225.0511 2.079035 +226.059 1.014674 +227.0668 37.382589 +233.0574 0.293033 +238.0587 0.160135 +245.0574 0.728108 +246.0652 5.907508 +247.073 1.470643 +259.0731 0.105369 +275.0679 0.650703 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +332.0903 100 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +134.0611 0.237681 +145.027 0.436815 +183.0294 0.239479 +185.0217 0.291628 +186.056 0.281125 +198.0535 0.784741 +247.0739 4.648645 +255.0511 0.172399 +275.0688 1.028892 +291.0635 0.117866 +304.0955 1.401001 +317.0672 0.193843 +331.0831 0.136382 +332.0903 100 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +68.9957 0.351061 +101.0396 2.664391 +121.0295 0.187443 +129.0347 0.203629 +131.0377 0.213521 +132.0455 0.106043 +134.0611 5.649186 +142.0662 0.160016 +145.0271 10.821832 +146.0611 0.434675 +159.0427 0.862095 +161.0222 0.410832 +162.056 0.402242 +169.027 2.743794 +171.0328 0.450649 +171.0427 1.703455 +178.0473 0.467894 +183.03 6.620308 +184.0379 0.19555 +185.0219 13.136587 +186.056 1.674299 +187.064 0.24813 +189.0167 0.578104 +198.0536 14.212863 +207.0615 0.800481 +210.0537 0.606538 +214.0249 0.425753 +226.0486 0.371877 +227.0679 1.804883 +228.082 0.262676 +235.0562 0.356778 +237.0723 0.169747 +239.02 0.680571 +240.0278 1.23565 +245.0582 0.510337 +247.074 39.542583 +248.0454 0.180965 +254.0434 1.240306 +255.0513 1.005251 +255.0629 1.035987 +259.0738 0.580015 +263.0691 0.199476 +272.0717 0.20386 +273.0771 0.705145 +274.061 1.812461 +275.0688 4.718616 +277.0845 1.704927 +286.0848 1.670269 +288.0633 0.376873 +291.0638 1.163902 +292.0788 0.104355 +302.0563 0.206999 +303.0643 0.34508 +304.0955 7.200114 +314.0798 1.0898 +316.059 2.794508 +317.0668 3.495186 +330.0747 0.477065 +331.0823 0.546838 +332.0906 100 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617200005441191 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 196 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +50.0152 8.302847 +51.0042 1.673171 +51.023 10.872048 +52.0182 0.980085 +52.0308 2.00642 +53.0023 9.14603 +53.0387 10.159037 +53.9975 1.41916 +54.0465 2.269997 +55.0179 4.901942 +55.0543 0.592735 +57.0136 6.349868 +61.0073 3.041397 +62.0152 12.258946 +63.023 100 +64.0182 2.951141 +64.0308 10.273639 +65.0387 83.955175 +66.0465 5.610203 +66.9746 3.279573 +67.0543 0.469821 +68.0057 0.381544 +68.9947 14.564768 +68.997 0.861855 +72.984 8.25983 +74.0152 36.358742 +75.0041 14.574532 +75.0104 5.110033 +75.023 30.451446 +76.0182 5.435034 +76.0308 2.3462 +77.0022 0.979953 +77.0386 4.48873 +78.034 0.477474 +78.0465 1.656017 +79.0179 3.642511 +79.0544 0.956663 +81.0135 2.27092 +81.0336 16.861155 +82.0089 0.476154 +83.0292 0.954882 +84.9652 9.861746 +84.984 2.279168 +86.0151 2.437644 +87.023 4.008749 +88.0121 1.153802 +88.0183 1.925334 +88.0309 1.014591 +89.0387 3.513065 +90.0341 0.433203 +90.0468 0.293663 +90.9746 5.081663 +91.0544 11.894226 +92.0258 2.979379 +92.0369 0.291749 +92.9949 1.089276 +93.0137 0.427793 +93.0336 0.325002 +94.009 0.294454 +94.0215 0.39243 +94.0414 2.863524 +95.0493 8.766531 +96.0247 0.580068 +96.0446 0.400149 +96.9843 0.486843 +98.0151 1.796284 +98.9842 1.778206 +99.0042 6.203664 +99.0232 1.181116 +99.9994 3.932743 +100.0184 1.294992 +101.0027 0.479717 +101.0198 3.049908 +101.0389 1.335634 +102.0465 12.523051 +103.042 0.526099 +103.0544 0.344993 +104.0132 1.376341 +105.0137 2.041783 +105.0338 1.345662 +105.0448 6.252091 +106.0216 0.315501 +107.0105 1.206781 +107.0293 2.212927 +108.0372 1.118636 +108.9652 14.4788 +109.9793 16.707759 +111.0041 0.299666 +111.023 5.827464 +111.9948 0.386888 +112.0122 0.954222 +112.0185 1.508427 +112.0309 0.872873 +113.0387 15.373775 +114.034 3.102953 +114.9993 0.378113 +115.0418 0.485457 +115.0544 0.336877 +116.0496 0.259685 +117.0137 0.935485 +119.0105 4.937504 +120.0374 1.455777 +120.0448 1.04626 +121.0398 1.061038 +122.0154 0.614574 +122.9998 0.393683 +123.0043 0.584092 +123.0105 0.449038 +123.0234 1.025609 +123.9998 1.432224 +124.0185 0.454184 +125.0077 1.105375 +125.0199 2.805398 +126.0152 3.165104 +127.0421 1.202954 +127.9899 2.430188 +128.0496 7.155115 +129.0448 5.639166 +129.9859 0.606392 +131.0293 11.628208 +132.0186 1.471414 +132.0249 1.963996 +132.0373 0.971046 +132.9654 2.27699 +133.0451 1.121737 +134.0406 0.365313 +135.0045 0.344795 +135.032 0.353504 +136.0124 0.382269 +137.0202 0.306264 +137.9744 1.163038 +138.0111 0.596826 +138.028 1.113952 +138.0343 3.620409 +139.0421 2.527372 +139.0546 0.355681 +140.0497 7.787766 +141.0138 0.417369 +141.0576 0.508483 +142.0101 0.516466 +143.0295 0.329158 +144.026 0.93146 +144.0449 1.430706 +145.0264 0.970254 +146.0214 0.354625 +146.0604 0.984967 +147.0104 2.189241 +147.9963 0.492055 +148.0185 2.512725 +149.02 1.558371 +149.04 1.84603 +149.992 0.522998 +150.0351 0.473647 +151.0356 15.334123 +152.0311 0.269581 +152.9718 1.584498 +154.0655 0.483874 +156.0184 1.399367 +156.0243 0.348489 +156.0444 3.001415 +157.0527 1.37588 +157.9806 0.892468 +158.0403 7.464348 +159.048 2.455589 +159.9761 3.369566 +161.0202 1.062028 +162.0163 0.275057 +162.028 4.248574 +162.0347 0.699354 +163.0235 0.528342 +164.0314 0.585148 +164.0498 0.475824 +168.0247 0.383325 +168.0451 1.069154 +169.0263 2.313014 +169.033 1.26174 +170.0406 0.969793 +175.0185 0.318536 +176.0311 2.555214 +177.0392 1.444561 +177.9871 0.36782 +178.0465 0.399159 +179.9825 0.931394 +180.0384 0.232634 +182.0343 1.112038 +184.0396 1.193916 +187.0232 0.855653 +188.0315 1.390394 +188.0504 0.272022 +189.0391 1.538908 +190.0464 2.324032 +191.0418 0.458671 +196.0379 0.290694 +197.9933 1.024487 +207.03 0.377189 +208.0379 0.989981 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03638000001160435 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.044 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +91.0301 10.441888 +92.0505 1.080705 +127.0068 100 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +50.0036 17.224375 +65.0033 0.471382 +66.999 2.863258 +68.9958 4.309448 +70.9939 1.239388 +73.0084 6.060378 +74.0037 1.50953 +75.0241 0.575884 +85.0083 0.664548 +90.9989 0.322149 +94.9939 0.455027 +96.0005 2.914144 +97.0083 100 +98.0036 1.14469 +99.024 3.370314 +101.0396 1.79783 +108.0005 0.662939 +109.0083 11.051898 +109.9974 2.042021 +113.0272 0.329492 +114.0349 0.471954 +117.0147 14.812109 +122.0036 31.131735 +123.0115 0.648225 +129.0146 4.600196 +135.0053 1.917727 +136.013 5.349508 +137.0209 1.547567 +142.0098 9.390659 +143.0176 0.354907 +145.0095 10.094011 +149.0205 1.299724 +156.0194 6.209297 +162.0162 4.801603 +165.0158 5.573313 +169.0269 0.534492 +180.026 0.31759 +182.0222 4.474949 +185.0219 4.240315 + +# SampleName = N-Desmethyltramadol +# InChI = InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 +# InChIKey = VUMQHLSPUAFKKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000100010001101000100100010001000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +189.1275 1.466175 +232.1697 11.510025 +250.1803 100 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0585 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +50.0151 14.848521 +51.023 32.63387 +52.0182 40.176957 +53.0022 19.230377 +53.0386 2.455057 +53.9975 7.392613 +54.01 0.900938 +54.0338 1.776481 +55.0179 2.980737 +56.0495 31.115024 +60.984 1.084892 +61.9792 2.745656 +64.0182 22.763136 +65.0022 2.036379 +65.0135 1.41493 +65.026 2.43321 +65.0386 11.213801 +66.0338 100 +67.0291 32.983248 +67.0416 20.649654 +67.9893 5.314764 +68.0131 0.366595 +68.0368 0.395009 +68.0495 0.937913 +68.997 0.383251 +69.0084 1.064484 +75.0103 8.150636 +76.0181 29.873114 +77.0385 5.826649 +78.0087 0.976683 +82.0287 5.218121 +84.0444 3.594944 +84.984 2.104063 +91.0291 2.660465 +92.037 0.976669 +92.0494 0.299715 +93.0448 15.524871 +94.0525 3.935232 +95.0491 5.872637 +97.0398 0.217631 +98.0601 1.101003 +105.0448 3.694561 +110.0476 0.401681 +111.0553 14.814221 +119.0241 0.395517 +126.0426 0.908079 +129.0216 0.446265 +137.0349 0.414622 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03638000001160435 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.044 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +91.0301 1.312796 +92.0505 0.202884 +127.0068 100 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0585 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +52.0181 0.230749 +53.0022 0.306326 +53.0385 0.206436 +56.0495 4.733357 +64.0182 0.214481 +65.0384 0.228923 +66.0338 15.096566 +67.0291 0.18648 +67.9893 0.173503 +76.0182 0.513517 +77.0385 0.724962 +82.0287 1.787516 +84.0444 0.221614 +91.029 0.307554 +92.0495 1.155691 +93.0447 24.030102 +94.0527 0.391735 +94.0651 0.83128 +95.0491 0.99685 +98.06 0.237647 +105.0447 0.675099 +110.0473 0.13299 +111.0553 100 +112.0392 0.461993 +113.0596 0.142227 +119.024 2.571355 +120.0445 0.192491 +125.071 0.654358 +126.0425 0.117934 +129.0214 43.333439 +130.0054 0.553504 +137.0346 10.709256 +155.0007 4.117017 + +# SampleName = N-Desmethyltramadol +# InChI = InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 +# InChIKey = VUMQHLSPUAFKKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000100010001101000100100010001000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +67.0543 3.730999 +81.0699 8.803002 +121.0648 100 +144.0572 7.365835 +158.0731 3.881005 +159.0805 17.312321 +160.0882 6.320606 +189.1274 3.967183 + +# SampleName = Haloperidol +# InChI = InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 +# InChIKey = LNEPOXFFQSENCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.010875999976178718 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.1474 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010001000000001000000000111001000000110100110010001100000100110011111001010011100011101101011111111011111000000000000000000000000000 +123.0241 0.268952 +165.0709 2.233157 +358.1371 2.348798 +376.1476 100 + +# SampleName = Fenthion-sulfone +# InChI = InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 +# InChIKey = ZDHYERRNXRANLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02820999992536599 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0171 +# NumPeaks = 141 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100100000100000001000000100001000000001000100000110000000000101100100000100011011010111010000101101111000000000000000000000000000 +51.0228 0.114057 +53.0385 0.558157 +55.0178 0.122784 +58.995 0.471882 +59.9664 0.330307 +61.0107 0.121923 +62.0184 5.384246 +62.9452 0.712542 +62.9899 0.792218 +65.0385 7.159139 +66.0464 1.022036 +67.0542 2.421492 +70.9949 0.126351 +74.9897 0.121913 +77.0385 1.681313 +78.0134 0.823993 +78.0463 4.309489 +78.9943 56.40593 +79.0542 5.633989 +81.0099 0.100678 +81.0334 0.116001 +84.0029 0.134394 +85.0106 0.412519 +89.0386 0.3586 +90.0464 0.477052 +91.0542 10.717964 +92.062 3.29732 +93.01 1.618418 +93.0335 3.359648 +93.0698 2.157914 +94.0413 4.322159 +94.962 0.371705 +94.9715 0.295725 +95.0491 3.316214 +97.0049 1.166552 +97.0106 1.631599 +98.0183 0.566789 +99.0263 0.580928 +103.0542 2.822408 +104.062 8.90965 +105.0335 1.856349 +105.0448 1.112353 +105.0699 20.664261 +106.0413 0.905242 +107.0491 3.509278 +108.0026 0.269257 +108.0567 0.666962 +109.0049 2.606581 +109.0106 2.012449 +109.0647 0.819855 +110.0184 1.198171 +110.9664 0.403028 +111.0263 3.947469 +112.9998 0.113077 +119.0491 0.642796 +119.0603 0.45262 +120.0568 0.599438 +121.0106 3.147487 +121.0284 1.168132 +121.0648 4.519444 +122.0185 3.880458 +122.0362 2.632341 +122.0726 1.624269 +123.0263 10.203275 +123.0439 2.316814 +124.0341 2.360266 +124.9821 55.06907 +126.0133 0.928066 +127.0154 100 +128.9768 0.161283 +135.0262 2.464285 +135.9978 0.661067 +136.0341 3.479682 +137.0055 1.762674 +137.0419 12.582768 +138.0133 2.429287 +138.0497 2.568117 +139.0212 46.490384 +139.9844 0.744802 +141.031 0.548793 +141.0368 0.430678 +142.9926 69.000149 +151.0212 0.259789 +151.9842 0.674634 +152.0289 0.574992 +152.9827 0.6874 +152.9923 0.398699 +153.01 0.364612 +153.0368 0.402428 +154.0082 1.096876 +154.0449 0.323099 +154.9716 0.847732 +155.0162 0.308811 +155.0256 0.450879 +157.0083 2.481825 +165.9904 0.249155 +166.9985 0.159959 +167.0255 0.463648 +167.9793 12.201148 +168.9871 22.278059 +169.9949 12.641137 +170.9933 0.158642 +173.0361 0.896549 +181.995 0.648169 +182.9664 1.970919 +183.9742 1.198777 +184.982 1.094815 +185.0267 1.242501 +185.0363 0.790012 +185.9898 0.981989 +186.9976 1.531608 +187.0422 0.543859 +187.0513 0.132611 +197.0378 2.071248 +198.9436 0.522964 +199.0517 1.053802 +200.0055 14.580298 +200.9771 0.529057 +201.0037 1.784753 +201.0133 1.724369 +201.058 0.648303 +202.9925 1.759312 +214.9927 0.161311 +216.0006 0.891266 +216.0274 1.625329 +216.9542 0.672398 +217.0079 0.483262 +217.0352 2.434578 +217.0626 0.136413 +218.0165 0.152365 +219.024 2.130286 +230.97 0.512339 +231.0238 0.370904 +232.0313 0.273396 +233.0396 0.408655 +246.9647 9.985114 +247.0188 0.857933 +248.9804 0.142615 +264.9749 1.071555 +278.991 1.838055 +297.0009 0.486868 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.1809 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +50.0151 1.473366 +51.0228 0.990322 +53.0021 1.326589 +53.0386 1.511187 +54.0464 0.351874 +55.0178 6.130031 +63.0229 1.743983 +64.0307 1.868328 +65.0386 0.96595 +66.0464 1.255521 +68.9971 0.477294 +74.015 0.149589 +75.0228 4.998103 +77.0385 4.000151 +78.0463 0.201808 +79.0178 7.946866 +79.0542 0.900309 +81.0334 0.480852 +82.0413 0.111463 +90.01 0.130298 +92.0256 7.870892 +93.0335 0.163851 +94.0413 0.761739 +95.0491 4.506953 +103.0179 0.130095 +105.0447 2.837729 +107.0127 100 +109.0647 0.122425 +119.0127 0.627073 +120.0206 0.960745 +121.0283 0.496682 +122.0362 17.658737 +125.0233 1.45697 +135.0439 0.349747 +139.0388 0.326628 +150.0311 2.514539 +165.0547 0.334127 +168.0416 0.550647 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.1809 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +50.0151 44.713507 +51.023 38.920715 +53.0022 26.980981 +53.0386 3.006934 +54.0464 1.973659 +55.0178 100 +61.0073 1.659992 +62.0151 6.588138 +63.0229 57.666406 +64.0307 14.726728 +65.0022 3.740573 +65.0386 5.338147 +66.01 1.425533 +66.0464 2.827088 +67.9892 0.179284 +68.9971 4.780067 +74.0151 8.746696 +75.0229 20.701097 +77.0385 3.860617 +78.01 0.47182 +78.0463 0.186741 +79.0178 42.369601 +81.0335 1.036353 +90.01 0.446271 +91.0178 1.312553 +92.0256 7.309934 +92.0369 0.874194 +95.0491 3.281821 +105.0448 1.41867 +107.0127 85.757394 +119.0127 1.195092 +122.0363 0.2212 +125.0233 1.674854 +139.0389 0.162107 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1663 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +65.0145 0.162475 +65.9985 0.334785 +72.9932 4.66344 +83.0502 0.152237 +93.0345 1.255691 +102.0348 0.5177 +105.0346 0.442634 +107.0502 1.44857 +118.0299 0.20428 +121.0295 1.034254 +122.0373 0.309202 +132.0454 2.471279 +133.0293 0.275216 +134.0373 0.193014 +135.0451 1.392129 +137.0608 12.948287 +148.0404 1.742976 +151.04 0.4143 +161.0245 0.37273 +162.0195 0.113757 +162.0323 1.017058 +162.056 2.064491 +164.0715 0.946343 +166.1111 0.117548 +167.1191 0.410085 +176.0354 0.195398 +181.0505 0.550572 +188.0352 0.619587 +190.0147 0.318439 +202.0507 0.119254 +205.038 1.322163 +206.0458 0.528194 +215.046 0.193019 +220.0615 20.068217 +331.1663 100 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +58.0287 3.40137 +77.0386 0.107221 +103.0542 1.118337 +105.0335 5.7067 +120.0808 3.083226 +131.0492 2.914834 +159.0414 0.155123 +171.0416 0.979907 +199.0366 1.971575 +209.0762 0.221212 +225.0159 2.220786 +227.0659 0.191459 +228.0632 0.317744 +229.0824 0.34429 +237.071 0.492377 +238.0481 0.386131 +243.0263 0.365096 +247.073 19.583743 +249.0885 0.886208 +255.0813 0.111771 +256.0581 2.545211 +257.0773 4.385729 +259.0728 0.134986 +275.0679 19.566079 +275.0873 1.559841 +277.0836 9.919399 +286.104 0.503112 +288.0994 1.458072 +303.0629 23.807239 +306.1101 20.234453 +314.0986 0.745981 +316.0945 2.244754 +333.0973 0.100259 +334.1048 100 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1663 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +59.9853 0.868187 +64.0067 2.749445 +65.0145 4.767042 +65.9985 25.698325 +72.9932 100 +77.0397 2.247963 +81.0093 0.788591 +81.0346 0.691968 +82.0059 0.481979 +83.0502 3.440723 +92.0268 1.056623 +93.0345 52.422467 +95.0139 2.243559 +102.0349 28.263454 +105.0345 18.235924 +107.0502 24.813213 +108.0216 2.40206 +108.0819 0.581179 +117.022 2.839533 +118.0299 10.480771 +120.009 1.922517 +121.0295 47.029962 +122.0373 11.060733 +123.0085 0.531417 +123.0452 4.863016 +132.0454 51.249839 +133.0169 2.517781 +133.0295 27.185805 +134.0248 4.336186 +134.0373 17.376484 +135.0088 2.020906 +135.0451 23.546296 +136.0403 2.943563 +137.0608 82.544773 +146.0248 7.376433 +147.0325 5.768768 +147.0453 2.226288 +148.0404 43.328513 +149.0243 3.271546 +149.0609 2.680118 +151.0401 16.272067 +160.0404 3.971997 +161.0244 32.534635 +162.0201 7.375439 +162.0323 27.06152 +162.0561 23.441575 +164.0354 7.196013 +164.0716 9.466726 +166.1111 9.879257 +167.1185 0.80227 +172.0402 1.054289 +173.0118 4.045708 +174.02 0.64594 +176.0353 10.324056 +179.035 0.483298 +181.0505 6.272584 +188.0352 8.358717 +190.0145 10.882221 +202.0514 1.841379 +205.0379 12.397626 +206.046 5.038382 +215.0461 0.770407 +220.0615 67.922848 +273.0879 2.752022 +287.1034 2.824982 +331.1664 73.766321 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1663 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +64.0067 7.088766 +65.0145 11.070841 +65.9985 94.45431 +66.0349 4.868877 +72.9932 55.012651 +77.0396 1.174426 +81.0094 1.94293 +81.0344 1.133084 +82.006 4.114694 +83.0502 7.502301 +91.0189 1.361012 +92.0268 13.478145 +93.0345 55.02799 +95.0138 7.714891 +102.0349 37.083083 +105.0345 28.308522 +107.0501 16.536409 +108.0216 17.915511 +108.0818 6.560627 +117.022 28.361622 +117.0347 1.978469 +118.0298 17.099447 +120.0089 11.886265 +121.0295 100 +122.0372 7.929666 +123.0087 0.906437 +123.0452 6.467541 +132.0217 6.510014 +132.0455 45.10885 +133.0169 29.413492 +133.0295 90.872956 +134.0248 18.632724 +134.0372 22.377562 +135.0088 10.313643 +135.0452 8.544372 +136.0406 7.777111 +136.1129 5.889128 +137.0606 12.935873 +137.0719 1.625195 +145.0167 1.203407 +146.0247 21.865892 +147.0326 12.657935 +148.0404 63.722015 +149.0242 5.309848 +149.0609 0.836076 +151.0399 15.27862 +160.0405 3.047976 +161.0244 77.737608 +162.0197 13.326532 +162.0321 8.880272 +162.056 6.120636 +164.0353 7.417129 +164.0716 1.012035 +166.1111 18.337714 +172.0275 1.189199 +172.0397 1.446033 +173.0114 15.086909 +174.0196 1.483644 +176.035 7.574772 +188.0351 3.324369 +190.0147 6.361114 +206.0465 2.535514 +220.0616 2.991936 +273.0877 1.904415 +287.1035 4.445016 + +# SampleName = Proquinazid +# InChI = InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 +# InChIKey = FLVBXVXXXMLMOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0482159999819487 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0408 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000001000000000100000000000000000000000000000000000001011010000101010010000110110001110111101101111110001110001011011000111101111001111111111111000000000000000000000000000 +288.9464 2.401532 +330.9939 100 +373.0409 60.305492 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005827999927987548 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0256 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +61.9885 0.536722 +69.0347 2.376045 +71.014 35.870722 +97.0296 0.997714 +108.0219 36.432986 +162.0178 3.185861 +170.0225 9.097128 +176.0317 1.096842 +179.9837 18.143352 +184.0205 3.94781 +195.9785 100 +196.0386 5.895549 +197.0224 5.694256 +204.0268 5.717475 +208.0381 1.03165 +212.0153 0.618168 +223.9736 3.276416 +224.0335 9.625813 +232.0218 6.151675 +242.0443 0.834643 +252.0282 35.821426 +253.0359 1.163106 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1663 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +50.0034 0.816134 +64.0067 1.9563 +65.0033 1.735321 +65.0146 8.731613 +65.9985 100 +66.035 8.159385 +72.9933 0.894115 +80.0268 1.83542 +82.006 4.538595 +88.0192 4.608807 +89.0269 3.984671 +89.0398 2.853227 +90.0348 1.771786 +91.0189 8.728944 +92.0268 20.893162 +93.0345 23.888862 +95.0138 13.499194 +105.0219 25.67981 +108.0216 33.041174 +117.0217 1.264049 +117.0344 3.469642 +118.0299 2.136381 +121.0295 51.171197 +132.0091 1.200511 +133.0169 25.652068 +133.0295 11.817116 +134.0247 1.227156 +146.0248 1.374777 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0585 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +50.0151 2.92326 +51.023 6.076996 +52.0182 10.00464 +53.0022 7.690673 +53.0386 1.385268 +53.9975 2.883033 +54.01 0.457652 +54.0339 0.654476 +55.0179 0.909993 +56.0495 31.007563 +60.9839 0.142822 +61.9793 0.411749 +64.0182 10.334274 +65.026 0.446738 +65.0386 6.197443 +66.0338 100 +67.0291 12.458439 +67.0417 8.142963 +67.9892 2.314327 +68.0131 0.181413 +68.0495 0.94889 +68.997 0.118107 +69.0084 0.996418 +75.0104 1.564477 +76.0181 16.564752 +77.0385 4.635841 +78.0087 0.388619 +81.0446 0.846397 +82.0287 8.72694 +84.0444 3.278734 +84.984 0.653396 +91.0291 2.620033 +92.0131 0.203314 +92.0371 0.404345 +92.0494 1.235088 +93.0448 26.013353 +94.0285 0.201577 +94.0526 3.97737 +95.0492 5.916646 +98.0601 1.190216 +105.0448 3.306173 +110.0475 0.660765 +111.0553 45.047129 +111.995 0.262757 +112.0393 0.518799 +119.024 1.997415 +125.071 0.255352 +126.0423 0.961031 +129.0214 2.670406 +137.0347 1.975908 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005827999927987548 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0256 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +61.9884 0.707458 +69.0347 3.540628 +71.014 20.269492 +97.0294 0.683247 +108.0219 44.752841 +136.019 0.628313 +156.0258 4.311535 +162.0177 1.087652 +170.0226 18.843389 +175.9722 3.414565 +176.0314 2.433775 +179.9836 1.140582 +184.0208 6.966547 +195.9785 100 +197.0223 2.4655 +204.0268 7.295815 +212.0157 1.208372 +224.0333 1.256293 +232.0216 3.508904 +252.0283 4.864711 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0585 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +93.0444 0.153805 +94.0651 1.994465 +111.0553 0.597802 +129.0213 100 +130.0054 0.919476 +155.0006 18.749952 +248.0585 15.308458 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +51.0228 0.116071 +55.0179 0.211198 +65.0386 2.661449 +67.0542 0.89949 +77.0385 0.242892 +78.0464 0.177834 +91.0542 100 +93.0699 0.110888 +95.0492 0.316474 +105.0447 0.145779 +106.0413 4.957614 +107.0491 3.927353 +108.0569 0.27441 +109.0648 25.747348 +119.0604 27.664148 +124.0519 1.057639 +155.0161 2.263027 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020867999921847513 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1417 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.015 0.381485 +51.0228 0.381967 +53.0022 1.815202 +53.0386 5.037022 +53.9975 0.336004 +55.0179 1.529097 +55.0543 5.605883 +57.0699 32.728758 +58.995 0.389126 +65.0386 1.234703 +67.0542 5.489095 +67.9892 0.184784 +69.0335 1.100157 +69.0699 2.066709 +71.0855 1.306427 +77.0385 4.212563 +78.0464 5.052388 +79.0542 21.317864 +81.0335 0.797092 +81.0699 2.496802 +83.0492 0.779978 +83.0854 0.183731 +89.0385 0.328969 +90.0465 0.753663 +91.0543 31.075581 +93.07 2.81069 +95.0492 21.42258 +95.0856 1.319623 +97.0108 1.440806 +102.0463 0.233862 +103.0543 40.403455 +104.0621 100 +105.0448 10.939001 +105.0699 9.759894 +107.0492 97.288222 +109.0107 9.278379 +111.0264 4.781341 +115.0543 10.436416 +116.0621 11.34316 +117.0699 36.079485 +118.0777 7.575606 +119.0494 0.457056 +119.0854 0.431687 +120.0571 0.903194 +121.0108 1.396972 +121.0648 6.258416 +122.0179 0.187609 +123.0262 1.075115 +125.0057 3.610744 +128.0621 3.745753 +129.0699 17.226312 +130.0778 8.283485 +131.0605 6.445394 +131.0856 13.130347 +132.0571 1.689785 +132.0935 0.384143 +133.0648 1.100889 +134.0185 9.537099 +135.0263 5.311602 +135.0802 0.289138 +137.0056 3.306228 +139.0211 1.688304 +141.07 2.079631 +142.0778 1.548038 +143.0601 0.217574 +143.0857 4.120459 +144.0933 1.404055 +145.0648 0.749031 +145.0762 0.701272 +145.1013 4.964008 +146.0728 0.721562 +146.1093 0.223027 +147.0263 3.008783 +147.0805 1.241137 +148.0342 4.317499 +149.0057 0.421251 +149.0421 1.493363 +149.0962 0.874912 +150.0134 1.024889 +151.0214 2.556662 +153.0006 1.594934 +153.0698 0.404338 +154.0779 0.383418 +155.0861 0.644076 +156.0935 0.328083 +157.1013 0.253719 +159.0918 2.218654 +161.042 0.637975 +163.0212 0.338817 +167.0163 5.066946 +171.0111 72.698782 +172.0341 0.778562 +173.0423 0.229664 +173.1068 0.226542 +185.0268 7.209428 +185.0417 0.37828 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 16.850225 +63.9624 9.84678 +77.9655 13.220788 +78.9734 89.612102 +79.9812 74.640848 +80.9651 8.591917 +93.9604 57.599257 +106.0662 57.144295 +107.0502 8.715295 +137.0066 0.940878 +170.0282 100 +171.0123 1.716725 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 31.891102 +63.9624 16.721536 +77.9655 16.056173 +78.9733 100 +79.9812 56.047044 +80.9651 8.184278 +93.9604 60.795671 +106.0662 15.237245 +107.0502 7.174809 +137.0066 0.852435 +170.0281 15.426103 +171.0122 0.664241 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +50.0151 2.235631 +51.023 3.024007 +53.0022 3.198137 +53.0386 0.183829 +53.9974 0.783688 +61.0073 0.275684 +62.0151 2.05289 +63.0229 11.654997 +65.0386 100 +67.9893 0.596303 +78.0087 0.236086 +89.0386 0.77491 +90.0465 0.20814 +91.0542 20.617607 +93.0573 0.210293 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 79.475163 +63.9624 100 +77.9655 16.40359 +78.9733 61.167398 +79.9574 2.911279 +79.9812 12.518806 +80.9651 5.24462 +93.9604 37.885422 +107.0503 1.288597 +109.0118 0.856544 + +# SampleName = N-Desmethyltramadol +# InChI = InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 +# InChIKey = VUMQHLSPUAFKKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000100010001101000100100010001000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +53.0385 7.918364 +65.0385 43.595617 +70.0651 8.73137 +77.0385 12.701659 +78.0463 45.527991 +79.054 10.919616 +91.0543 100 +95.0491 35.909825 +103.0542 9.047145 +105.0445 10.635337 +115.0542 46.942174 +116.0619 13.546584 +121.0648 31.996276 +128.0619 26.014451 +129.0696 11.014696 +144.0567 6.402448 + +# SampleName = 3,4-Methylenedioxy-N-ethylamphetamine (MDEA) +# InChI = InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 +# InChIKey = PVXVWWANJIWJOO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.1332 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000110000000000001000110011001101111110001011000001000000011000001000111111011111111111000000000000000000000000000 +51.0228 0.271193 +55.0178 0.455553 +72.0807 12.022159 +79.0541 0.636372 +91.0541 0.116603 +103.054 0.3897 +105.0698 35.668755 +107.0489 0.153207 +115.054 0.213642 +121.0282 0.483323 +122.0361 0.654307 +133.0647 54.444649 +135.0438 50.201472 +145.0648 0.222078 +148.0516 0.124682 +151.0753 1.403286 +163.0751 100 +208.1331 0.979754 + +# SampleName = Norclozapine +# InChI = InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 +# InChIKey = HESZUPIXRNZIOI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1215 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000101000010000000000010000001000010000000000010000000000001111110100111001100000011110111010001100000111110010011010111011000101101101101011010011101000000000000000000000000000 +56.0494 0.562387 +68.0494 0.545242 +70.065 23.618193 +71.0602 1.870898 +85.0759 0.669984 +87.0917 0.23431 +90.0338 1.043813 +123.9947 1.119792 +126.0103 0.134527 +132.0682 0.235575 +164.0488 0.214806 +181.0758 0.219378 +191.0603 1.523169 +192.068 100 +194.0838 0.396674 +195.0561 0.113679 +200.0259 1.88248 +206.0838 0.539845 +207.0914 0.27129 +208.0868 0.219742 +208.0995 0.304015 +209.0709 1.444092 +209.0945 0.206356 +214.0413 0.250093 +215.036 0.245113 +217.076 0.142322 +218.0837 1.63837 +219.0665 0.652811 +220.0869 1.071453 +226.029 3.231613 +226.0407 0.188935 +227.0369 47.110995 +228.0448 0.973893 +229.0525 2.075058 +232.099 0.133846 +233.094 0.236567 +234.1024 1.205577 +235.1103 1.199004 +239.037 0.247914 +240.0445 0.38128 +241.0525 0.533284 +242.0606 0.125986 +243.0559 0.131971 +243.0678 0.605775 +244.0635 4.562708 +246.1025 0.664302 +252.0443 0.161735 +253.0405 0.46321 +253.0524 7.867219 +254.0473 0.36715 +254.0604 0.602378 +255.0558 2.003608 +255.068 0.310542 +256.0637 0.275838 +260.1178 0.265285 +266.0478 0.119844 +267.0688 0.163296 +268.0631 0.605418 +268.0762 0.115161 +269.0708 0.345151 +270.079 70.316186 +280.0634 0.632351 +281.0711 0.848608 +294.0786 0.331427 +296.0946 11.872792 +311.1059 0.132516 +313.1208 1.705852 + +# SampleName = 3,4-Methylenedioxy-N-ethylamphetamine (MDEA) +# InChI = InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 +# InChIKey = PVXVWWANJIWJOO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.1332 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000110000000000001000110011001101111110001011000001000000011000001000111111011111111111000000000000000000000000000 +50.0151 49.140946 +51.0229 100 +53.0022 3.363268 +53.0385 26.822436 +53.9974 0.241279 +55.0178 3.027863 +62.015 0.902529 +63.0229 6.803636 +64.0306 1.456378 +65.0021 2.916601 +65.0385 26.273326 +66.0463 2.029427 +67.0542 0.798301 +68.9971 0.162018 +72.0807 0.121761 +74.015 0.507678 +75.0227 1.048027 +76.0305 0.19949 +77.0384 62.46582 +78.0463 3.347741 +79.0541 20.528771 +81.0334 2.532343 +89.0385 12.596972 +90.0463 0.648142 +91.0541 5.698344 +93.0339 0.129588 +94.0412 0.260947 +95.049 73.936689 +102.0463 1.698102 +103.0541 9.448489 +104.0619 0.277873 +105.0446 47.365618 +106.0415 0.273588 +109.0648 0.141464 +115.0541 0.702848 +118.0411 0.178935 +121.0283 4.070916 +135.0439 0.230688 +147.0439 2.004765 + +# SampleName = Profoxydim +# InChI = InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3 +# InChIKey = NZYQPWCHQXECMD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01881600002207051 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.1668 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000001000000000001000000001000010000000000010001001011000100001000011111100100111001110010101111100100010101111001010111010011111111111111111111111000000000000000000000000000 +50.0035 1.893085 +57.0345 0.355763 +58.996 1.547039 +64.0192 1.537575 +65.0396 0.358887 +65.9985 100 +67.0189 1.475676 +68.0141 0.716554 +69.0346 3.633743 +82.0298 0.986647 +90.0349 1.07062 +91.0189 0.582247 +92.0141 0.582214 +92.0506 0.35028 +93.0345 0.357056 +94.0298 0.505058 +95.0138 0.537754 +95.0501 0.101836 +101.0429 0.400963 +106.0299 0.16347 +107.0503 0.296938 +108.0216 0.30801 +109.0296 0.106495 +118.0299 0.313955 +120.0091 33.46296 +121.0658 0.120684 +126.9955 3.281333 +131.0374 0.632299 +133.0168 0.430588 +134.0247 61.274947 +135.0326 0.276972 +136.0404 0.132222 +146.0247 0.285593 +156.0458 0.13503 +160.0402 0.790085 +162.0559 1.947476 +174.0558 0.519594 +192.0486 0.279732 +194.0642 0.110156 +236.0751 0.243883 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +53.0022 1.264226 +53.9974 0.275665 +57.0698 0.132712 +67.9892 0.14511 +71.029 0.11084 +73.0083 0.867297 +75.0228 0.31272 +94.0287 0.292611 +95.0289 0.218654 +101.0197 0.239345 +113.0396 0.725603 +123.0352 1.661042 +141.0572 0.610056 +143.0303 0.267939 +145.0259 10.851742 +149.0234 0.330863 +163.0364 1.049917 +166.0465 0.163489 +169.0518 0.174903 +171.048 0.102908 +173.0321 8.169018 +183.0416 4.247117 +188.0505 1.367027 +190.0462 7.821167 +191.041 0.169766 +196.0373 0.290109 +197.0509 0.221302 +210.0525 10.507266 +212.0309 0.180813 +215.0615 0.230571 +218.0412 2.053721 +219.0418 0.102343 +223.05 0.104814 +236.0519 0.784055 +238.0473 100 +243.0571 0.167692 +256.0579 18.570991 +261.082 0.209263 +262.0663 0.107109 +265.0576 0.231374 +269.0712 0.108533 +270.0731 0.10453 +289.0771 0.873383 +291.0727 0.318808 +309.0827 0.123644 +339.0732 0.103669 +359.08 6.897401 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026279999985945324 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0958 +# NumPeaks = 149 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +50.0151 4.384229 +51.0229 1.832911 +52.0182 4.04879 +52.0308 1.755808 +53.0022 0.660877 +53.0134 0.200429 +53.026 1.640039 +53.0386 0.950673 +53.9975 0.324913 +54.0339 2.229999 +54.0465 0.137823 +55.0179 0.279069 +55.029 0.150568 +55.0417 0.236049 +56.0495 0.824729 +56.9794 0.311142 +57.9872 4.26366 +58.9824 0.357412 +58.995 0.134309 +59.9665 0.17587 +59.9902 1.597082 +62.0151 1.22561 +63.023 6.958721 +64.0182 5.31575 +64.0308 2.21084 +65.026 9.399297 +65.0386 3.58537 +66.0213 2.120194 +66.0338 2.575086 +66.0464 1.834306 +67.0417 8.254519 +68.0131 0.212422 +68.0257 0.296455 +68.0495 0.70564 +68.9794 11.224651 +69.0084 4.286992 +69.9872 17.692354 +70.995 1.398597 +71.9665 0.197758 +71.9903 0.327735 +75.0103 0.620424 +75.0229 0.8574 +76.0182 22.23123 +77.026 92.618466 +78.0339 16.979192 +79.0291 3.426171 +79.0417 22.699479 +80.0369 2.222984 +80.0495 2.488859 +80.9794 0.615562 +81.0336 0.27249 +81.9872 19.055801 +82.0288 1.721248 +82.9824 9.701744 +82.995 0.723203 +83.9903 5.26002 +84.0029 1.040756 +84.9855 0.740378 +84.9981 1.561805 +85.9696 0.310664 +85.982 0.219679 +88.0181 0.519273 +89.026 0.954309 +90.0339 10.38388 +91.0292 0.568942 +91.0417 5.324429 +92.037 86.635197 +92.9794 9.758227 +93.0448 7.967719 +93.9873 24.891483 +94.0288 1.448947 +94.0526 1.846471 +94.9824 1.82464 +94.9951 16.034067 +95.0366 6.270539 +95.9904 2.62954 +96.0029 20.735607 +96.0444 6.173185 +96.9981 1.285308 +97.0108 1.613337 +97.0522 1.8374 +102.0338 0.746331 +103.0292 17.758684 +103.0417 6.040024 +104.037 100 +105.0448 23.184011 +105.987 0.365655 +106.0288 0.301534 +106.0401 0.268135 +106.0526 5.040927 +107.9902 0.887716 +108.0029 0.2045 +108.0443 0.141282 +108.9982 52.955818 +109.9933 2.411053 +110.006 7.68292 +110.0475 0.813527 +111.0139 1.972705 +111.0315 0.782362 +111.0553 0.541698 +112.0217 0.738372 +114.0011 0.269584 +116.037 2.679519 +117.0447 0.339138 +118.04 2.579163 +118.0525 2.895746 +119.0479 56.190421 +119.9904 10.919873 +120.032 2.15173 +120.0558 4.082449 +120.9982 22.150421 +121.0397 4.787672 +122.006 34.299918 +123.0138 7.396972 +123.9852 0.669899 +127.9928 1.126082 +130.0401 31.993873 +131.0479 73.446766 +132.0318 0.193141 +132.0557 3.183076 +133.0635 4.617991 +134.0349 0.593275 +134.0475 0.355516 +134.0714 0.618791 +135.0012 9.166052 +136.0091 30.358337 +136.0268 6.096208 +137.0169 6.078004 +146.035 1.795469 +146.0714 0.333465 +147.0013 1.287618 +147.0429 4.195858 +148.0093 0.28553 +148.0506 0.356874 +149.017 2.02129 +150.0246 0.368277 +152.9878 1.188594 +158.035 8.776945 +159.0429 41.493546 +160.0508 1.921834 +162.0122 6.689325 +163.02 6.348077 +164.0277 1.717056 +164.9994 0.309383 +165.012 0.606381 +167.999 0.156689 +176.0276 0.206145 +190.0072 2.860844 +191.0149 2.748461 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +51.0227 0.110528 +63.0229 0.297931 +65.0386 15.955378 +91.0542 100 +106.0414 0.363457 +107.0492 0.302866 +109.0648 1.851381 +119.0604 1.943737 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0487 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +241.0298 100 +242.0377 18.157161 +267.0333 0.255656 +268.0397 0.164122 +269.0486 24.383227 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0487 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +205.0532 1.84271 +206.0611 0.248158 +210.0557 0.125783 +224.0715 0.394667 +235.0514 0.104158 +240.0221 1.743484 +241.0299 100 +242.0377 3.201689 +267.0333 0.295093 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0487 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +241.0299 32.307237 +242.0377 8.960716 +269.0485 100 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0487 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +204.0452 0.393816 +205.0531 12.352692 +206.0609 0.755963 +210.0563 0.133733 +222.0558 0.109014 +224.0715 0.685138 +235.0511 0.158205 +240.0221 7.811136 +241.03 100 +242.0377 1.204626 +267.0332 0.649437 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 1.360109 +63.9624 1.013262 +77.9655 1.843706 +78.9733 10.860803 +79.9812 11.890798 +80.9651 0.81886 +93.9604 6.150602 +106.0662 27.584436 +107.0502 1.554968 +170.0282 100 +171.0123 1.418166 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1663 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +50.0035 1.290497 +64.0066 1.266336 +65.0032 5.599068 +65.0145 9.023503 +65.0397 2.527925 +65.9985 100 +80.0267 2.087483 +82.0059 4.287557 +88.0192 12.554502 +90.0349 1.127131 +91.0188 4.615355 +92.0266 1.821555 +93.0345 20.062381 +95.0138 5.769954 +105.0221 16.672187 +108.0216 16.938702 +121.0296 19.329023 +133.0168 1.634242 +133.0289 1.085796 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034736000003476875 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0495 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +50.0151 27.366838 +51.0229 45.383108 +53.0021 13.540524 +53.0385 2.921959 +54.01 0.440879 +54.0463 4.204864 +55.0177 0.481884 +61.0072 1.274462 +62.015 6.812063 +63.0228 100 +64.0306 33.667483 +65.0385 35.82767 +66.0099 0.586678 +66.0462 0.232136 +67.0542 0.107799 +67.9891 1.763144 +68.997 0.186914 +74.015 2.155921 +75.0228 1.94022 +76.0306 0.484491 +77.0384 12.775244 +79.0176 0.106265 +81.0333 1.781958 +82.0413 0.139345 +92.0255 26.221072 +92.0367 3.378362 +94.0412 0.215209 +95.049 8.770874 +98.036 0.168226 +105.0446 6.762781 +119.0122 0.107868 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1663 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +64.0067 2.574888 +65.0032 11.422135 +65.0145 6.952248 +65.0397 2.995175 +65.9985 100 +80.0267 3.034878 +88.0193 11.860059 +91.019 1.961113 +93.0346 13.998472 +105.0219 6.571068 +108.0216 8.384275 +121.0295 7.720574 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020739999968100165 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1104 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +57.0699 0.382684 +59.0491 0.151163 +69.0698 0.14319 +71.0855 2.107224 +107.0493 0.323235 +117.0698 0.687751 +131.0855 0.471165 +151.0211 0.110309 +153.0004 0.144317 +165.0369 0.163293 +171.0103 0.481276 +172.1249 0.20957 +173.1326 2.294488 +179.0526 0.111203 +181.0318 0.180292 +185.0267 7.945116 +195.0472 0.36812 +199.0424 7.327649 +201.0732 0.21484 +213.058 2.666086 +217.053 0.120639 +219.0839 0.635074 +231.0687 0.241939 +237.0944 1.836326 +247.0789 0.13659 +255.105 2.745167 +265.0893 0.436024 +269.1212 0.107958 +273.1155 0.243112 +283.0998 16.713765 +301.1105 100 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0487 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +101.0394 3.127486 +177.0581 3.517674 +204.0452 9.214528 +205.0532 76.208128 +206.0608 1.789511 +224.0714 1.092579 +240.022 44.905715 +241.0299 100 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +53.002 0.125768 +57.0697 0.125905 +73.0083 0.320517 +94.0286 0.10988 +123.0352 0.206389 +149.0232 0.368224 +163.0366 0.152901 +173.032 1.02976 +183.0416 0.381383 +188.05 0.157241 +190.0461 0.971743 +210.0524 1.389389 +218.0412 0.779418 +236.0517 3.433085 +238.0473 65.757052 +256.0577 100 +258.0616 0.222285 +270.0731 0.672663 +284.053 0.614983 +289.0771 1.146547 +291.0727 0.138047 +309.083 0.96318 +317.0714 0.130829 +329.0894 0.543579 +337.0778 1.062843 +339.074 0.137375 +359.0799 38.984956 + +# SampleName = Benzyl-butyl-phthalate +# InChI = InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 +# InChIKey = IRIAEXORFWYRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03512000000682747 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1434 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001011000001000101010001111001001110101101111000000000000000000000000000 +50.0151 2.988552 +51.0229 3.137404 +53.0022 3.442334 +53.9974 0.823602 +54.01 0.123815 +61.0072 0.949469 +62.0151 3.197401 +63.0229 10.239447 +64.0306 0.110101 +65.0385 100 +67.9892 0.567824 +74.0151 0.221567 +79.0179 0.105021 +89.0385 0.489162 +91.0542 50.295528 + +# SampleName = Profoxydim +# InChI = InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3 +# InChIKey = NZYQPWCHQXECMD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01881600002207051 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.1668 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000001000000000001000000001000010000000000010001001011000100001000011111100100111001110010101111100100010101111001010111010011111111111111111111111000000000000000000000000000 +57.0346 0.384335 +58.996 0.611155 +60.9752 0.118059 +65.0396 0.232231 +65.9985 2.178997 +67.0189 0.128058 +68.0142 0.199841 +69.0346 2.722778 +81.0709 0.184024 +82.0297 0.714468 +91.0189 0.246015 +92.0505 0.140254 +94.0297 0.169985 +95.0138 2.759368 +95.0501 0.139894 +101.0429 1.278682 +107.0502 0.23552 +109.0294 1.281175 +110.061 0.66348 +120.009 0.823571 +120.0454 0.107322 +121.0659 0.340942 +123.0815 0.250447 +126.0924 0.29887 +126.9956 38.751657 +133.0657 0.160125 +134.0247 5.638175 +135.0324 0.587546 +136.0402 0.566095 +140.0539 1.966434 +150.0193 0.122344 +152.0352 0.108623 +158.0612 0.18699 +160.0768 0.18443 +162.056 0.136312 +166.0333 0.177772 +167.0224 0.26402 +167.0535 1.297176 +169.0692 2.789919 +176.0715 0.161094 +178.0871 0.480972 +192.0488 7.114409 +194.0643 4.768814 +202.0875 0.206623 +208.0799 0.132695 +211.0795 0.286145 +218.0645 0.112849 +235.0911 0.237202 +236.075 100 +237.071 0.165343 +252.1064 0.571125 +264.1059 0.417877 +278.122 0.111513 +280.1376 1.109686 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617200005441191 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +272.007 0.177649 +290.0189 0.116416 +316.0351 17.545908 +362.0405 100 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +50.0151 3.451662 +51.023 2.458363 +53.0386 6.692982 +55.0179 0.558905 +58.0288 9.271943 +63.0228 0.132014 +65.0386 1.083525 +66.0464 0.131316 +68.9946 0.409576 +74.015 0.26389 +75.0041 0.539239 +75.0228 0.902261 +77.0385 13.839755 +79.0542 0.478234 +81.0136 0.11994 +81.0335 0.781608 +83.0291 0.302283 +87.0228 0.147534 +89.0386 1.492821 +90.0464 1.122737 +91.0543 2.476141 +94.0414 0.485461 +95.0492 24.540242 +99.0041 0.474111 +99.023 0.840296 +101.0198 0.419354 +101.0386 0.103677 +102.0464 2.115304 +103.0543 2.200455 +104.0495 0.410436 +105.0336 6.21046 +105.0448 14.917045 +107.0292 0.128208 +109.0449 1.692215 +115.0543 1.691162 +116.0496 0.401178 +117.0574 0.131581 +118.0413 0.289531 +118.065 0.403771 +119.0104 0.262293 +119.0291 0.537943 +120.0371 0.100141 +120.0809 1.149092 +123.0354 0.514981 +125.0198 0.767111 +126.0465 1.743296 +127.0354 0.36179 +127.0544 0.304465 +128.0621 3.650997 +129.0447 0.380371 +130.0652 0.757732 +131.0292 0.28794 +133.045 0.829635 +134.0403 0.108208 +138.0278 0.263795 +138.0465 0.27156 +139.0543 2.150433 +143.0104 0.384971 +145.026 2.617109 +147.0353 0.73863 +149.0199 1.629647 +150.0465 1.67657 +151.0355 4.809544 +151.0543 4.846381 +152.0621 64.025779 +153.07 0.138263 +155.0602 0.26342 +157.045 0.515988 +158.0338 0.144535 +159.0418 0.301164 +163.0542 1.789828 +164.062 0.393292 +165.07 3.293019 +168.057 0.109948 +169.026 5.208457 +169.0649 12.064312 +170.0528 1.548471 +175.0357 0.285735 +175.0543 0.323379 +176.0622 56.628795 +177.07 46.184873 +178.0777 100 +179.0604 3.577804 +181.0448 3.792932 +181.065 0.262415 +182.0337 0.328659 +182.0526 0.490914 +183.042 0.126565 +183.0606 2.119994 +183.0805 0.115855 +185.0446 0.116944 +187.0543 4.383914 +188.0433 0.788545 +188.0623 0.384379 +189.07 2.450044 +193.0647 0.599299 +194.0527 0.866664 +195.0606 0.837505 +196.0684 11.118567 +199.0354 0.282374 +200.0432 0.255013 +201.0511 9.258499 +203.0604 0.242056 +203.0731 0.327053 +204.0808 0.120752 +205.045 2.914712 +205.0649 0.772975 +206.0529 4.048643 +207.0606 43.712689 +208.0679 0.266716 +210.0477 1.284081 +212.0433 0.267515 +214.0591 1.250735 +217.089 0.132161 +219.0419 0.259673 +220.0498 0.237911 +225.0512 13.029468 +226.0589 0.743438 +227.0668 15.36794 +232.0493 0.101907 +233.0572 0.267209 +238.0428 0.499888 +238.0586 0.233588 +245.0574 3.690759 +246.0652 2.75972 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020739999968100165 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1104 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +50.0151 5.566443 +51.023 13.87558 +53.0386 26.769374 +53.9974 0.221194 +55.0178 7.691112 +55.0542 3.141917 +57.0699 0.159394 +63.0229 1.886435 +64.0307 0.185273 +65.0386 8.895738 +66.0464 1.074352 +67.0178 0.201042 +67.0542 1.001645 +68.9793 0.272326 +75.0229 0.24122 +77.0385 28.690083 +78.0464 48.865933 +79.0542 19.480846 +81.0335 4.846701 +81.0699 0.338461 +89.0386 10.897163 +90.0465 6.283907 +91.0543 47.22867 +94.0413 1.443324 +95.0492 100 +97.0107 0.873721 +102.0464 3.153215 +103.0542 39.345089 +104.062 25.81921 +105.0448 55.542847 +107.0491 34.078674 +109.0106 1.316781 +115.0543 35.046843 +116.0621 5.6135 +117.0699 18.959014 +119.0492 0.618827 +121.0105 0.317256 +128.0621 5.907301 +129.0699 3.821022 +130.0776 0.18422 +131.0492 1.137897 +131.0855 1.027706 +133.0648 0.203413 +134.0185 3.074901 +141.0699 1.562754 +145.065 0.244805 +147.0262 1.642875 +152.0623 0.251413 +153.0698 0.326454 +155.0605 0.789248 +165.0699 0.289715 +171.011 0.613423 +171.0261 0.330847 +185.042 0.228864 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +51.0229 0.19753 +53.0386 1.100466 +58.0288 12.832122 +77.0385 2.705078 +81.0335 0.13275 +91.0542 0.89679 +95.0491 3.573838 +103.0542 6.987547 +105.0335 58.999803 +118.0651 0.89703 +120.0808 13.748753 +131.0491 0.842962 +131.073 0.389666 +151.0353 0.725406 +152.0614 0.121323 +159.0417 0.801857 +165.0699 0.694806 +167.0302 0.526778 +169.0262 0.304915 +171.0416 5.070973 +173.021 0.62331 +178.0777 60.596165 +179.0856 0.505304 +180.062 0.300355 +180.0935 0.396899 +181.0649 0.289039 +183.0417 0.15635 +183.0607 0.17621 +185.0446 0.276385 +186.0524 0.277777 +188.0683 0.641564 +189.0698 0.550952 +190.0779 0.16002 +191.0858 0.252244 +195.0252 0.202775 +196.0684 2.240929 +197.0209 4.765916 +198.0527 0.143304 +199.0366 0.86606 +200.0682 0.589162 +201.0511 0.321891 +204.081 0.163707 +206.0731 0.219515 +207.0606 11.407801 +209.0762 3.517745 +210.0524 0.695903 +214.0588 0.858921 +215.0667 0.299355 +218.0965 0.225833 +225.0159 2.640872 +226.0593 0.151013 +227.0668 51.207137 +228.0632 1.180339 +229.0823 2.063679 +233.0588 0.376602 +234.0651 0.247751 +237.071 1.147173 +238.0474 0.171676 +239.0666 0.222007 +243.0265 0.576691 +246.0651 1.895263 +247.0729 100 +249.0886 0.256921 +255.0619 1.003556 +256.0577 0.174854 +257.0771 1.305124 +258.1092 0.191357 +259.0732 0.840796 +262.0602 0.525418 +265.084 0.154979 +268.0928 0.124494 +273.0758 0.138418 +275.0678 6.379724 +275.0869 0.386366 +278.1154 0.495704 +279.0994 0.165976 +283.0562 0.297102 +286.1037 0.397825 +288.0994 1.099588 +303.0629 0.633133 +306.11 0.537924 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 149 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +50.0152 8.404005 +51.0041 0.349527 +51.023 6.389967 +53.0022 0.361063 +53.0386 5.44626 +55.0179 0.381631 +57.0136 0.898955 +58.0288 6.009548 +61.0072 0.121647 +62.0151 0.300527 +63.0229 1.887123 +65.0022 0.623778 +65.0386 2.098058 +68.9946 1.222743 +74.0151 1.709384 +75.0041 2.55037 +75.0229 4.857927 +76.0307 1.518769 +77.0386 13.476496 +78.0465 1.345024 +79.0543 0.564646 +81.0136 0.557305 +81.0335 0.782544 +83.0292 1.121725 +86.0151 0.462454 +87.023 1.090305 +89.0386 5.562621 +90.0465 1.352591 +91.0543 1.730908 +93.0136 0.174858 +94.0414 0.262198 +95.0492 18.907456 +98.0152 1.727353 +99.0041 1.046034 +99.023 2.959393 +100.0307 0.389514 +101.0198 0.928972 +101.0386 0.121143 +102.0465 6.102933 +103.0543 0.733192 +104.0496 0.635345 +105.0336 0.882346 +105.0448 12.174666 +107.0292 1.180362 +108.037 0.122218 +109.0448 1.324667 +110.0147 0.105331 +111.023 0.162022 +113.0387 1.240009 +114.0464 0.163156 +115.0543 4.265905 +116.0495 0.136659 +119.0105 0.438455 +119.0292 0.388826 +120.037 0.124686 +120.0809 0.123067 +122.0151 0.141131 +123.004 0.169585 +123.0229 0.160291 +123.0354 1.051086 +125.0198 1.251725 +125.0387 1.316101 +126.0465 10.680461 +127.0543 1.233761 +128.0621 10.630903 +129.0448 0.628134 +130.0651 0.599875 +131.0293 0.699249 +133.0449 1.534404 +137.0387 1.13555 +138.0277 0.369347 +138.0466 1.13776 +139.0543 7.009315 +143.0106 0.37723 +143.0493 0.140491 +144.0372 0.356292 +145.026 1.272724 +145.0651 0.773165 +146.0525 0.36571 +147.0353 0.344803 +149.0198 1.161695 +149.0386 0.937894 +150.0466 18.177562 +151.0356 2.99385 +151.0543 14.480644 +152.0622 64.541682 +155.0293 0.262313 +155.0494 0.433499 +155.0604 1.90985 +157.045 1.355904 +161.0387 1.12329 +162.0279 0.14896 +162.0465 0.7356 +163.0543 5.033778 +164.0434 0.282965 +164.0622 0.680845 +165.0701 2.235228 +167.0493 0.377901 +168.0372 0.575783 +168.0571 0.173748 +169.0649 39.279942 +170.0527 3.041186 +174.0464 1.569194 +175.0355 1.025277 +175.0544 2.342898 +176.0622 100 +177.07 21.340814 +178.0778 14.681845 +179.0605 13.314001 +180.0368 0.522302 +181.0448 8.643582 +182.0335 0.329387 +182.0527 0.836612 +183.0605 0.852898 +183.0806 0.366803 +185.0388 0.143215 +185.0599 0.31407 +186.0274 0.323379 +186.0468 1.19245 +187.0543 7.167052 +188.0434 0.812477 +188.062 0.491914 +189.07 1.121839 +190.0414 0.113275 +192.037 0.134732 +193.0651 2.791456 +194.0528 2.047646 +195.0607 1.475778 +196.0684 3.876009 +197.0511 0.140595 +199.0354 1.57491 +200.0433 0.639153 +201.0511 3.771311 +203.0606 1.122918 +204.0375 0.415197 +205.045 12.537675 +206.0529 4.436701 +207.0607 11.217049 +210.0478 1.147453 +212.0431 0.467475 +214.0589 0.166915 +219.0419 0.670692 +223.0353 0.591911 +224.0432 0.396411 +225.0512 10.499408 +227.0668 1.661515 +238.0428 0.56704 +243.0416 0.293994 +245.0577 0.946339 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0585 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +53.0022 0.143242 +53.0386 0.162528 +56.0495 1.698105 +66.0338 6.054349 +67.029 0.147269 +77.0386 0.404373 +82.0287 0.603402 +84.0444 0.15407 +92.0495 1.03241 +93.0448 17.257158 +94.0526 0.118811 +94.0651 1.767648 +95.0491 0.637947 +105.0449 0.429334 +111.0553 100 +112.0393 0.270742 +113.0595 0.199172 +119.024 1.384548 +120.0443 0.479346 +125.0711 0.519009 +129.0214 95.390586 +130.0054 0.846305 +137.0346 10.442742 +155.0007 11.163815 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0585 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +50.0151 0.667807 +51.023 0.738544 +52.0182 2.987772 +53.0022 2.527269 +53.0386 1.031049 +53.9975 0.780654 +55.0179 0.411524 +56.0495 21.796529 +64.0182 3.214901 +65.0386 1.704325 +66.0338 69.9029 +67.029 2.970452 +67.0416 1.747411 +67.9893 0.962052 +68.0494 0.581637 +69.0083 0.383676 +75.0103 0.144282 +76.0181 5.47698 +77.0385 2.677454 +81.0447 0.578598 +82.0287 8.72957 +84.0444 1.915192 +91.0291 1.785853 +92.0132 0.135759 +92.0368 0.105573 +92.0495 1.728517 +93.0447 41.958913 +94.0288 0.309986 +94.0526 2.19771 +94.0651 0.499809 +95.0491 3.726493 +97.0396 0.1151 +98.0601 1.090397 +105.0447 2.074114 +110.0475 0.339342 +111.0553 100 +111.9948 0.151495 +112.0392 1.121754 +113.0595 0.139514 +119.024 4.945522 +125.0711 0.773387 +126.0423 0.488384 +129.0214 13.607895 +130.0055 0.141666 +137.0346 8.137339 +155.0006 0.798254 + +# SampleName = Haloperidol +# InChI = InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 +# InChIKey = LNEPOXFFQSENCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.010875999976178718 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.1474 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010001000000001000000000111001000000110100110010001100000100110011111001010011100011101101011111111011111000000000000000000000000000 +50.0151 0.558695 +51.0229 0.31758 +53.0022 0.173231 +71.0292 1.871228 +73.0084 0.15129 +74.0151 0.355673 +75.0229 3.061599 +79.0178 0.793403 +93.0335 0.669134 +95.0291 2.285561 +97.0448 0.196148 +99.0241 0.553789 +109.0449 1.095422 +111.0441 0.232181 +112.0319 0.136137 +113.0397 14.096003 +115.0543 0.357933 +123.0241 100 +123.0351 34.47755 +124.0323 0.27105 +125.0155 0.199991 +129.0701 0.154245 +130.0778 0.111686 +133.0448 0.10601 +135.0605 0.120355 +137.0152 0.111569 +146.0527 0.155645 +165.0711 1.009325 +173.0512 0.150791 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +68.9957 1.515863 +77.0397 0.299216 +101.0397 14.386679 +102.0348 0.250056 +116.0505 0.269427 +117.0347 0.866985 +118.0664 0.254999 +121.0293 0.514074 +129.0347 0.508898 +131.0377 1.011473 +132.0455 0.207402 +134.0611 14.40397 +142.066 0.649011 +144.0455 0.165261 +145.0271 54.14119 +146.0251 0.158895 +146.0611 0.716063 +147.0455 0.512978 +151.0236 0.282763 +156.0193 2.014888 +158.0413 0.540477 +159.0427 2.664252 +160.0141 1.324313 +161.022 6.015304 +162.0561 0.192376 +165.0158 1.577651 +169.0271 22.139857 +170.0224 0.662721 +171.0328 0.479241 +171.0428 4.918179 +172.0405 0.262269 +178.0473 1.336767 +182.0221 1.36067 +183.0301 74.941214 +184.0378 1.611614 +185.022 100 +186.0559 0.720691 +187.0377 0.25503 +187.0556 0.219295 +187.0639 0.1887 +189.0169 4.570404 +196.0379 0.686971 +198.0536 20.27533 +199.025 0.286867 +207.0615 4.012881 +210.0538 1.498185 +212.0329 0.132234 +214.0125 1.781448 +214.0247 0.758704 +215.0327 0.175717 +215.0507 0.142188 +217.0662 0.174622 +222.0486 0.293401 +226.0484 0.835776 +226.0671 0.171672 +227.0202 0.712226 +227.0677 4.974441 +228.082 0.784299 +235.0564 1.351202 +237.0726 0.249777 +239.0196 1.245713 +240.0279 14.84565 +242.0436 0.215664 +242.0549 0.6572 +245.0581 1.35896 +247.074 33.561797 +248.0462 0.194531 +254.0431 2.503057 +255.0511 0.522784 +255.0629 1.955543 +259.0743 1.477212 +263.069 0.702944 +272.0724 0.158343 +273.0774 0.789726 +274.0609 2.966775 +275.0691 2.739343 +277.0846 1.747031 +284.0692 0.641582 +286.085 5.664017 +287.0689 0.315443 +288.0643 3.5763 +291.0638 1.184097 +292.0784 0.255046 +302.0566 0.893437 +303.0639 0.466758 +304.0957 2.614331 +314.0797 4.090039 +316.059 18.080072 +317.0668 2.631471 +330.0748 0.700321 +331.0823 0.159788 +332.0904 27.696597 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617200005441191 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +65.0386 0.155496 +91.0543 11.303284 +98.9844 0.106579 +111.044 0.318233 +119.0493 2.93861 +121.0285 4.277652 +166.0626 0.104723 +197.993 0.383447 +247.0401 0.429155 +252.0637 0.18103 +260.0452 0.500201 +272.0082 1.48413 +288.04 13.712924 +289.0114 9.495619 +290.0192 2.46486 +298.0241 0.322489 +316.0349 100 +362.0405 11.403804 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.1809 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +85.1011 0.543073 +150.0306 0.268761 +165.0545 100 +170.1168 0.105485 +222.0756 0.194746 +333.1807 1.294702 + +# SampleName = Haloperidol +# InChI = InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 +# InChIKey = LNEPOXFFQSENCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.010875999976178718 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.1474 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010001000000001000000000111001000000110100110010001100000100110011111001010011100011101101011111111011111000000000000000000000000000 +50.0151 1.27685 +51.023 0.542969 +53.0022 3.278773 +55.0179 0.173097 +57.0135 0.269239 +59.0292 0.189832 +61.0072 0.124305 +63.0229 0.298839 +65.0386 0.748146 +69.0135 1.476594 +71.0292 5.188219 +73.0086 0.318355 +74.0151 20.028874 +75.0229 100 +79.0178 1.567192 +83.0291 0.943232 +89.0022 0.201136 +89.0386 0.324905 +93.0336 1.121161 +95.0292 18.942909 +99.0241 0.89202 +102.0462 0.254051 +109.0449 0.830488 +111.0441 0.811214 +112.0319 0.15557 +113.0397 34.815013 +115.0543 0.611055 +123.0242 6.931239 +123.0353 63.492776 +124.0324 0.476704 +125.0154 0.124893 +128.062 0.290117 +129.0447 0.185399 +133.0448 0.151329 +146.0527 0.364319 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0633 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +91.0541 5.705787 +104.0491 0.524532 +105.0334 1.297746 +106.065 0.587915 +116.0493 0.886369 +117.0572 0.230321 +118.0649 0.6127 +133.052 0.454273 +140.026 26.961671 +144.0442 0.651143 +150.0103 0.463731 +158.0473 1.791512 +165.0213 15.307021 +166.0052 1.738995 +168.0209 2.048553 +180.0802 0.147843 +181.0886 0.20283 +190.0645 0.125132 +191.0726 0.396574 +193.0161 2.565618 +193.0884 1.261278 +199.031 0.108014 +206.0834 0.310727 +207.0677 0.303686 +207.0915 1.34998 +208.0994 13.710742 +209.0827 0.150619 +214.0416 1.368148 +216.0573 0.731928 +217.0758 0.21304 +218.0836 0.708103 +219.0675 0.437568 +226.0416 5.906272 +227.0491 0.504987 +228.0571 0.304279 +235.0865 0.388683 +236.0943 0.477503 +241.0526 0.52534 +242.0364 0.187985 +242.0602 2.207182 +243.0682 15.859379 +253.0524 0.960949 +271.0629 100 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.035 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +59.0138 34.878749 +65.0397 100 +67.0189 4.706258 +75.0241 9.85318 +93.0345 74.687519 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0585 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +77.0386 0.134719 +93.0446 0.156532 +94.0651 1.807007 +129.0213 75.306317 +130.0054 0.804099 +155.0006 18.342722 +248.0584 100 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +50.0035 28.967268 +65.0033 0.822257 +65.9986 0.506324 +66.9989 7.582245 +68.9958 5.13357 +70.9939 0.83431 +73.0084 10.598633 +74.0037 4.325238 +75.0242 0.532921 +85.0083 2.000224 +90.9989 0.847857 +96.0006 14.274763 +97.0083 100 +98.0036 3.141078 +99.024 1.069107 +108.0006 2.267478 +109.0084 7.529431 +109.9974 3.72816 +113.0272 0.370913 +114.0348 0.53917 +117.0147 5.118784 +122.0036 51.269341 +129.0145 1.978581 +135.0051 2.854308 +136.0131 0.847136 +137.0204 0.455809 +142.0098 3.054645 +145.0093 0.922083 +162.016 0.535211 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005827999927987548 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.0256 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +71.014 7.315897 +195.9774 0.682001 +288.0051 100 +360.0263 40.431312 + +# SampleName = Profoxydim +# InChI = InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3 +# InChIKey = NZYQPWCHQXECMD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01881600002207051 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.1668 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000001000000000001000000001000010000000000010001001011000100001000011111100100111001110010101111100100010101111001010111010011111111111111111111111000000000000000000000000000 +57.0346 0.983735 +58.996 2.436043 +60.9753 0.613589 +65.0396 0.865374 +65.9985 15.695745 +67.019 1.173007 +68.0141 1.224818 +69.0346 13.103378 +72.0039 0.315297 +81.0709 0.333596 +82.0298 4.199733 +85.0117 0.308328 +91.0189 1.153488 +92.0505 1.684481 +93.0346 0.111096 +94.0297 0.964767 +95.0138 9.343417 +101.043 3.530836 +106.0661 0.451508 +107.0375 0.106077 +107.0501 0.720143 +108.0215 0.122328 +108.0453 0.161447 +109.0168 0.108844 +109.0294 1.717861 +110.061 1.214065 +118.0298 0.14992 +120.009 14.25006 +120.0455 0.722761 +121.0658 1.683679 +122.0611 0.318551 +123.0814 0.33313 +126.0922 0.134666 +126.9956 57.610906 +131.0374 0.807624 +132.0455 0.63421 +133.0657 0.293254 +134.0247 46.796666 +135.0325 3.661683 +136.0402 1.759181 +138.0383 0.278912 +140.0539 7.617998 +146.0248 0.163673 +146.0613 0.309356 +148.0768 0.670824 +150.0196 0.863818 +152.0356 0.10368 +153.0378 0.14731 +158.061 0.895672 +160.0404 0.989239 +160.0766 0.832356 +162.056 1.448111 +163.0764 0.102176 +166.0329 0.708656 +167.0224 1.109725 +167.0535 3.132952 +169.0692 1.418383 +171.0482 0.108108 +174.0557 0.39908 +175.0638 0.337692 +176.0717 0.43738 +178.0871 0.374361 +192.0488 20.264457 +194.0643 15.261888 +202.0873 0.434569 +208.08 0.103348 +218.0645 0.259812 +235.091 0.210231 +236.0751 100 +252.1064 0.108773 +264.1061 0.391276 + +# SampleName = Proquinazid +# InChI = InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 +# InChIKey = FLVBXVXXXMLMOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0482159999819487 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.0408 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000001000000000100000000000000000000000000000000000001011010000101010010000110110001110111101101111110001110001011011000111101111001111111111111000000000000000000000000000 +53.0022 0.140404 +89.0261 0.137356 +91.0417 0.104751 +92.0258 0.167519 +116.0369 0.103493 +117.0209 0.609532 +119.0367 4.962904 +121.0159 0.114788 +137.0472 2.050033 +144.032 0.356315 +145.0159 4.016141 +146.0239 0.146984 +162.0425 12.334247 +176.0219 0.150352 +177.0058 2.701379 +186.0789 0.168796 +194.0324 3.214743 +215.9307 17.175375 +217.9464 0.826196 +242.9416 0.957373 +245.9413 0.799463 +270.9366 10.130283 +271.9205 100 +288.947 36.22019 +289.9311 0.89041 +302.9632 0.122376 +303.9467 1.143702 +330.9936 0.497781 + +# SampleName = Benzyl-butyl-phthalate +# InChI = InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 +# InChIKey = IRIAEXORFWYRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03512000000682747 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1434 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001011000001000101010001111001001110101101111000000000000000000000000000 +51.0229 0.122803 +57.0698 0.981812 +65.0384 0.473346 +91.0542 100 +149.0233 42.790619 +163.0388 0.101348 +205.0857 0.135034 + +# SampleName = Profoxydim +# InChI = InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3 +# InChIKey = NZYQPWCHQXECMD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01881600002207051 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.1668 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000001000000000001000000001000010000000000010001001011000100001000011111100100111001110010101111100100010101111001010111010011111111111111111111111000000000000000000000000000 +50.0035 3.21481 +53.0032 0.103469 +58.9961 0.727187 +64.0192 1.703511 +65.9985 100 +67.0189 0.866896 +67.051 0.252139 +68.0142 0.316081 +69.0345 0.623557 +78.0349 0.326971 +90.0349 0.711399 +91.0188 0.100532 +92.0141 0.925409 +120.009 9.440911 +126.9956 0.176284 +133.0169 1.049855 +134.0247 12.390869 +160.0406 0.102976 + +# SampleName = Profoxydim +# InChI = InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3 +# InChIKey = NZYQPWCHQXECMD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01881600002207051 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.1668 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000001000000000001000000001000010000000000010001001011000100001000011111100100111001110010101111100100010101111001010111010011111111111111111111111000000000000000000000000000 +50.0035 3.158047 +58.9961 0.393086 +64.0193 1.684445 +65.9985 100 +67.0189 0.463651 +78.0349 0.235614 +90.0348 0.236534 +92.0141 0.285199 +120.009 2.013569 +133.0168 0.595679 +134.0247 1.968275 + +# SampleName = 3,4-Methylenedioxy-N-ethylamphetamine (MDEA) +# InChI = InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 +# InChIKey = PVXVWWANJIWJOO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.1332 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000110000000000001000110011001101111110001011000001000000011000001000111111011111111111000000000000000000000000000 +50.015 0.190048 +51.0228 0.438541 +53.0385 0.900804 +55.0178 3.957584 +65.0384 0.846702 +72.0807 8.236695 +77.0384 3.271125 +79.0541 24.127781 +91.0541 0.947581 +93.0334 1.634877 +95.049 3.552541 +103.0541 13.662103 +105.0698 100 +107.049 0.30589 +111.044 0.522391 +115.0542 1.329986 +121.0282 0.911449 +122.0361 2.073895 +131.0492 0.145748 +133.0647 34.015056 +135.0439 59.023802 +147.0438 0.263679 +148.0516 0.73504 +151.0753 0.381403 +163.0752 3.737011 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03638000001160435 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.044 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +50.0035 17.063352 +64.0193 6.986966 +65.0145 0.199592 +65.0397 0.154648 +91.0301 100 +92.0506 46.746842 +127.0068 44.177959 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03638000001160435 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.044 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +50.0035 58.620238 +64.0193 9.807446 +65.0145 4.470824 +65.0397 20.560359 +65.9985 0.587536 +66.0349 1.127655 +75.024 0.845805 +90.0347 1.779002 +91.0302 13.254225 +92.0506 100 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +53.0386 0.103991 +55.0179 0.675134 +63.0227 0.129176 +65.0386 3.996243 +67.0542 2.905649 +77.0385 0.979577 +78.0464 0.642573 +91.0542 100 +93.0699 0.21654 +94.0414 0.161352 +95.0492 1.027946 +105.0446 0.352659 +106.0413 16.345295 +107.0491 13.625283 +108.057 0.774489 +109.0648 85.237271 +119.0604 85.998332 +124.0519 3.468795 +155.0161 68.823654 +172.0427 1.168309 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03638000001160435 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.044 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +50.0036 30.710348 +64.0193 11.162184 +65.0145 1.397393 +65.0397 3.907527 +65.9985 0.395466 +90.0349 0.300699 +91.0301 44.099497 +92.0506 100 +127.0068 5.634251 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03638000001160435 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.044 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +50.0035 6.07866 +64.0193 3.080568 +91.0301 100 +92.0505 22.827576 +127.0068 96.929775 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03638000001160435 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.044 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +50.0036 100 +64.0192 9.998111 +65.0145 9.789805 +65.0397 66.486311 +65.9985 1.336586 +66.035 2.406107 +75.0242 1.618185 +90.0348 6.191582 +92.0506 97.145022 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.1809 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +79.0542 0.18752 +85.1011 0.2017 +107.0491 0.352679 +109.0648 0.143522 +122.036 0.260851 +135.0439 0.161645 +150.0311 2.2833 +165.0545 100 +168.0417 0.384434 + +# SampleName = Haloperidol +# InChI = InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 +# InChIKey = LNEPOXFFQSENCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.010875999976178718 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.1474 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000010001000000001000000000111001000000110100110010001100000100110011111001010011100011101101011111111011111000000000000000000000000000 +50.0151 0.552395 +51.0229 0.174066 +53.0022 2.068057 +57.0135 0.404134 +59.0291 0.204616 +61.0072 0.255186 +62.0151 0.13382 +63.023 0.480728 +65.0386 0.521428 +68.0057 0.185426 +69.0135 3.800163 +71.0292 1.583113 +74.0151 39.28797 +75.0229 100 +76.0306 0.111617 +79.0178 0.40809 +83.0292 0.571279 +89.0022 0.31864 +89.0386 0.303521 +93.0336 0.329026 +95.0292 8.883306 +99.0242 0.249699 +102.0464 0.266296 +109.0449 0.200233 +111.0442 0.228994 +113.0397 9.787634 +115.0542 0.370405 +120.0369 0.104665 +123.0353 18.917021 +124.0323 0.127134 +128.0622 0.193264 +146.0527 0.106306 + +# SampleName = 2,3,4,6-Tetrachlorophenol +# InChI = InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H +# InChIKey = VGVRPFIJEJYOFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.96000006680697E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.8787 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +192.9024 0.103945 +228.8787 100 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.1809 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +50.0149 0.541603 +51.0227 0.823026 +53.002 0.562377 +53.0386 2.919366 +55.0178 1.246484 +63.0228 0.444896 +64.0306 0.338103 +65.0385 0.719384 +66.0464 1.208468 +67.0542 0.22101 +68.9971 0.228893 +75.0228 4.382585 +77.0385 8.985954 +78.0463 0.209478 +79.0178 1.747579 +79.0542 6.924539 +81.0335 0.872359 +81.0698 0.631472 +82.0412 0.275273 +91.0542 0.345565 +92.0256 8.910313 +93.0334 0.204693 +94.0413 2.247429 +95.0491 9.80741 +103.0178 0.22315 +105.0335 1.990657 +105.0447 5.850898 +107.0127 95.486235 +109.0647 2.537555 +119.0127 0.362834 +120.0206 3.326916 +121.0284 1.423767 +122.0362 100 +125.0233 1.228983 +125.0597 1.534373 +135.044 4.962142 +135.055 0.857973 +137.0595 0.373061 +138.0313 0.174994 +139.0389 0.236039 +150.0311 62.969436 +165.0546 27.797383 +168.0417 14.588712 +182.0573 0.626376 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +63.9624 0.166079 +77.9654 0.155733 +78.973 0.997069 +79.9812 1.034049 +93.9604 0.410965 +106.0662 6.984378 +170.0281 100 +171.0122 0.760923 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.1809 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +53.0385 0.197646 +77.0384 0.544689 +79.0542 1.979513 +81.0334 0.156282 +81.0698 0.210576 +91.0543 0.103513 +92.0255 0.273156 +94.0413 0.217959 +95.0491 0.562132 +105.0334 0.591975 +105.0447 0.364421 +107.0126 1.332359 +107.0491 2.206687 +109.0647 0.933349 +120.0204 0.1334 +122.0362 5.158906 +125.0597 0.471922 +135.0439 1.400009 +135.0551 0.296717 +137.0597 0.489713 +150.0311 22.597515 +165.0545 100 +168.0416 4.237802 +182.0574 0.210007 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 53.004626 +63.9624 36.532775 +77.9655 16.860775 +78.9733 100 +79.9574 2.957993 +79.9812 38.857673 +80.9651 8.38887 +93.9604 61.898063 +106.0661 3.634672 +107.0502 4.832036 +109.0116 0.209335 +137.0068 0.231392 +170.0282 1.804637 + +# SampleName = 3,4-Methylenedioxy-N-ethylamphetamine (MDEA) +# InChI = InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 +# InChIKey = PVXVWWANJIWJOO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.1332 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000110000000000001000110011001101111110001011000001000000011000001000111111011111111111000000000000000000000000000 +51.0228 0.384736 +53.0385 0.207155 +55.0178 2.420699 +65.0384 0.321392 +72.0807 12.321343 +77.0383 1.056866 +79.0541 7.109851 +91.0541 0.532088 +93.0334 0.488728 +95.049 0.654393 +103.0541 4.65367 +105.0697 100 +107.0489 0.26762 +111.044 0.1717 +115.0541 0.875965 +121.0282 0.488523 +122.0361 1.916273 +133.0646 72.284079 +135.0438 76.992444 +145.0646 0.220507 +148.0516 0.293693 +151.0752 1.503383 +163.0752 30.39605 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +53.0385 0.184906 +58.0288 9.015273 +77.0383 0.502358 +91.0541 0.364672 +95.0492 0.598621 +103.0542 4.251836 +105.0335 37.083921 +118.0651 0.273848 +120.0808 8.635169 +131.0492 2.580651 +159.0418 0.309951 +165.0699 0.148658 +167.0304 0.139883 +171.0416 3.413159 +173.021 0.337332 +178.0777 5.356668 +179.0857 0.127292 +180.0935 0.104463 +188.068 0.236226 +189.0698 0.131815 +191.086 0.166847 +196.0686 0.291435 +197.0208 0.728765 +199.0366 1.383301 +200.068 0.362871 +206.0726 0.102902 +207.0604 1.174562 +209.0762 1.960727 +210.0521 0.230035 +214.059 0.144912 +219.1046 0.107016 +225.0159 4.268145 +227.0667 5.563566 +228.0632 1.223681 +229.0824 1.669836 +233.0594 0.261957 +234.0659 0.122091 +237.0712 1.208523 +238.0475 0.774962 +243.0265 0.830865 +246.0652 0.178558 +247.073 100 +249.0886 1.380401 +255.0617 0.556437 +255.0811 0.148059 +256.058 1.430138 +257.0772 4.222902 +258.1089 0.137891 +259.0731 0.518993 +262.0596 0.307302 +265.0837 0.200925 +268.0934 0.109669 +275.0679 14.496057 +275.0874 1.302354 +277.0834 1.504888 +278.1154 0.617528 +279.0989 0.180852 +283.0565 0.220196 +286.1038 1.621331 +288.0995 2.155169 +303.0629 10.762773 +306.1101 7.599311 +314.0983 0.476344 +316.0943 0.777112 +334.105 4.780439 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.1809 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +50.0151 7.038617 +51.0229 4.926149 +53.0022 6.201549 +53.0386 1.528563 +54.0464 1.062875 +55.0178 30.724342 +61.0072 0.208907 +62.015 0.751648 +63.0229 11.32102 +64.0307 6.466312 +65.0021 0.478357 +65.0385 2.230628 +66.01 0.283128 +66.0463 1.924172 +68.9971 1.414207 +74.015 1.051376 +75.0228 9.391155 +77.0385 3.32647 +78.0463 0.174464 +79.0178 23.351118 +81.0335 0.662621 +90.01 0.263321 +91.0179 0.470269 +92.0256 8.285594 +92.0368 0.697579 +94.0413 0.386496 +95.0491 3.266306 +105.0447 2.12489 +107.0127 100 +119.0127 1.033021 +120.0205 0.270537 +121.0282 0.277935 +122.0361 2.717153 +125.0233 1.34967 +139.0388 0.402858 +150.031 0.218072 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +51.0229 0.278571 +53.0386 0.228303 +55.0178 0.672518 +65.0386 3.558705 +67.0542 2.75994 +77.0385 0.675629 +78.0464 0.54033 +91.0542 100 +93.0698 0.194473 +95.0492 1.097135 +105.0446 0.248618 +106.0413 16.200771 +107.0491 13.378107 +108.0569 0.618412 +109.0648 80.833546 +119.0604 83.042146 +124.0519 3.555247 +155.0161 58.793948 +172.0425 0.83154 + +# SampleName = 10phiC10SPC +# InChI = InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21) +# InChIKey = VCKAUONIDRWIGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020867999921847513 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1417 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +53.0022 0.583141 +55.0178 0.15119 +55.0542 2.212883 +57.0699 38.835931 +58.995 0.249648 +67.0542 2.591194 +69.0335 0.240796 +69.0699 2.225424 +71.0855 9.280738 +77.0386 0.669123 +78.0464 0.133519 +79.0542 1.484676 +81.0699 2.170361 +83.0492 0.210346 +83.0855 0.709919 +85.1012 3.595441 +89.0384 0.139874 +90.0464 0.261331 +91.0542 5.242343 +93.0699 0.923713 +95.0494 0.19078 +95.0856 2.823754 +97.1015 0.504001 +103.0542 4.114228 +104.062 11.787852 +105.0699 3.481723 +107.0491 10.204898 +109.0107 2.724399 +109.1012 1.657494 +111.0264 2.161257 +115.0544 0.618714 +116.062 2.45989 +117.0699 12.609693 +118.0777 4.650022 +119.0857 0.55477 +121.0648 3.094236 +121.1014 0.178938 +123.0263 1.493953 +125.0058 0.590498 +128.0621 0.610406 +129.0699 3.204608 +130.0778 6.575804 +131.0606 1.175419 +131.0856 14.965339 +132.0573 0.28218 +132.0934 2.656391 +133.0648 0.946702 +134.0186 1.123551 +135.0263 6.452138 +137.0057 2.631637 +139.0213 3.57202 +141.0696 0.121544 +142.0779 0.649067 +143.0856 1.882708 +144.0935 6.681651 +145.1012 14.542932 +146.0727 0.762832 +146.1093 0.94039 +147.0264 1.306048 +147.0806 1.454064 +148.0341 0.901352 +149.0057 0.753397 +149.042 7.768559 +149.0962 1.292527 +150.0141 0.184039 +151.0212 9.307135 +153.0005 7.390677 +154.078 0.138221 +155.0163 0.20964 +155.0854 0.129952 +156.0934 0.973124 +157.1012 0.269931 +158.1089 1.413768 +159.0917 3.689136 +159.1168 2.849452 +160.1248 0.153172 +161.0421 1.201351 +161.0964 0.131188 +163.0214 0.953799 +163.0575 3.050503 +163.112 0.443029 +165.0369 5.270451 +167.0162 11.451164 +169.032 1.015985 +169.1013 0.170537 +171.0111 98.752222 +172.0343 0.776079 +173.042 1.70712 +173.1073 1.417713 +177.0367 1.126941 +179.0523 1.013323 +181.0318 2.74563 +183.048 0.205342 +185.0268 100 +187.0575 1.125658 +187.1232 0.257268 +191.0525 2.527163 +195.0475 5.443427 +196.1246 0.196984 +197.027 0.602826 +199.0424 13.805084 +203.0375 1.32823 +205.0683 1.192041 +209.0631 2.544013 +211.0415 0.187624 +213.0581 7.114982 +217.0531 0.900278 +223.0785 0.250743 +227.0738 2.014869 +231.0683 0.933963 +241.0894 0.594853 +245.0846 0.508792 +247.1152 0.22257 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +50.0151 8.114152 +51.023 11.410056 +52.0183 0.138914 +52.0308 0.128931 +53.0022 8.925697 +53.9975 2.248388 +54.0101 0.378767 +61.0073 1.509756 +62.0151 8.714698 +63.0229 23.818159 +64.0308 0.331409 +65.0386 100 +66.0463 0.147867 +67.9893 1.467491 +74.015 0.416552 +75.0228 0.403726 +78.0086 0.499383 +79.0177 0.13102 +89.0386 1.439873 +90.0463 0.16442 +91.0542 8.263981 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1663 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +64.0067 3.484788 +65.0145 8.311726 +65.9985 100 +66.035 11.117063 +72.9932 12.616428 +81.0345 3.274133 +82.0059 8.052564 +83.0502 1.304186 +89.0269 1.058671 +91.0187 3.677161 +92.0268 22.983171 +93.0345 21.504935 +94.0059 1.059478 +95.0139 13.980644 +102.0349 12.073871 +105.0219 4.267461 +105.0346 7.919624 +107.0502 6.541549 +108.0217 32.591005 +108.0819 10.52366 +117.0221 28.243067 +117.0345 9.042873 +118.0298 13.081271 +120.009 12.330185 +121.0295 96.037786 +122.0371 0.957489 +123.045 2.16653 +132.0091 4.496311 +132.0216 6.941219 +132.0455 11.144909 +133.0169 55.289761 +133.0295 66.405336 +134.0248 17.049267 +134.0373 5.391857 +135.0088 8.796932 +135.0451 0.880752 +136.0401 1.151223 +136.1128 3.074533 +137.0716 1.41064 +145.0168 1.398013 +146.0247 13.315138 +147.0325 8.910358 +148.0404 32.252896 +149.0243 1.419185 +151.04 3.754366 +161.0244 46.760366 +162.0197 5.713004 +166.1109 5.037422 +172.0281 1.195479 +173.0116 8.256416 +176.0352 1.128605 + +# SampleName = Benzenesulfonamide +# InChI = InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = KHBQMWCZKVMBLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02653599997870515 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0125 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001011111000000000000000000000000000 +63.9623 0.156287 +78.9731 0.808459 +79.9812 0.95929 +92.0506 20.620468 +156.0126 100 +156.9965 1.105376 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004348000004483765 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1409 +# NumPeaks = 249 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +72.9931 0.238089 +83.0138 0.117252 +84.009 0.292915 +87.0087 1.245222 +95.0138 0.776586 +96.009 0.19307 +96.993 0.309583 +97.0294 0.439198 +99.0087 0.796166 +100.0767 0.459259 +108.0217 0.316268 +109.0294 0.6653 +111.0087 1.148321 +121.0293 0.102978 +123.0087 0.338781 +124.0164 0.54426 +124.988 0.657713 +125.0243 2.645198 +125.072 0.942804 +126.0559 0.289659 +135.0089 0.456447 +135.045 1.906669 +136.0403 0.112872 +136.0766 0.245765 +136.9878 0.206135 +137.0244 1.110296 +138.0323 0.467579 +140.0353 0.291878 +140.0717 0.684302 +141.0194 0.289468 +142.0145 16.20156 +142.9985 1.478642 +147.0451 0.27283 +150.0197 0.447899 +151.0037 0.78316 +151.0275 2.718279 +152.0115 0.261242 +152.0353 0.344607 +152.0717 0.958251 +153.0194 0.748002 +154.0146 0.262987 +154.0384 0.268837 +159.045 0.678838 +161.0244 2.21181 +161.0608 0.293198 +162.0197 0.357427 +162.0323 0.215393 +163.0036 1.277764 +163.0282 0.641844 +163.0401 4.029613 +164.0115 1.050952 +164.0717 1.267114 +165.0558 0.105868 +166.087 0.200139 +167.0223 1.250734 +168.0302 4.463802 +168.0666 2.240354 +169.0143 0.263871 +169.0257 0.213707 +169.0618 2.293331 +170.0824 0.246392 +173.0241 0.466559 +173.0606 3.123798 +174.0323 0.59668 +175.0397 0.181382 +177.0557 0.382844 +178.0148 0.456788 +178.0509 0.115757 +178.9985 0.245015 +179.0223 0.319427 +180.0302 2.678214 +180.0666 0.332548 +181.0381 8.584787 +182.0822 2.10634 +184.0251 0.571304 +185.0605 0.273239 +187.04 1.166774 +187.0765 0.278334 +188.0477 1.035712 +189.0192 0.245432 +189.0558 2.431916 +190.0509 0.679906 +190.0875 0.259752 +191.0352 0.488417 +191.0717 0.117812 +192.054 0.203503 +192.0667 0.102757 +192.103 0.111708 +193.0617 0.21688 +195.0774 1.346379 +196.0251 2.387818 +196.0613 0.411017 +199.0765 1.204011 +201.0557 8.88536 +202.0638 0.105871 +203.0714 5.350706 +207.0774 2.883526 +208.0614 1.83964 +209.0606 0.650501 +211.0723 1.170568 +212.0481 0.310164 +213.0559 0.519684 +215.035 0.301579 +216.043 0.105325 +217.0142 0.34258 +217.0506 0.427569 +218.0216 0.235112 +218.0821 0.214941 +219.066 0.844892 +223.0763 0.586353 +224.0473 0.169283 +225.0556 0.311404 +225.0881 2.172896 +227.0352 0.6194 +227.0713 3.752026 +228.0425 0.294029 +229.0505 3.02131 +230.0583 0.12064 +231.0659 0.399439 +233.0454 2.097935 +235.0761 0.186211 +237.0556 0.310782 +237.0918 0.341456 +239.0715 1.047139 +241.087 0.660557 +243.0661 1.152921 +245.0455 7.488242 +245.0814 0.657049 +247.0612 1.007087 +247.0762 0.279926 +249.0558 0.227737 +250.063 0.170173 +251.0715 0.319567 +252.0426 0.111963 +253.0505 3.201119 +253.0869 1.012231 +254.0583 0.325555 +254.1184 0.213785 +255.03 0.240578 +255.0662 1.992826 +256.0383 0.426308 +256.1345 0.382694 +257.0824 0.216151 +263.056 0.201403 +263.0714 0.854889 +265.0513 0.106148 +265.087 2.112922 +266.0584 0.861802 +266.095 0.222031 +267.0663 4.824397 +268.1345 0.471421 +269.0811 0.37623 +270.053 0.344994 +271.0612 5.829456 +271.0976 1.795028 +272.0691 0.210779 +273.0407 1.402719 +273.0769 0.640195 +274.048 0.642556 +277.0493 0.17466 +279.0661 0.546282 +280.098 0.330994 +281.0817 1.418822 +282.1139 0.300544 +283.0615 0.765081 +284.1291 0.210714 +285.0766 1.481054 +289.0717 11.523659 +291.0663 2.8187 +292.0745 0.614735 +292.1346 0.442971 +293.0453 0.310855 +293.0818 0.119003 +294.0537 0.743574 +294.1138 0.480512 +295.0613 0.843489 +295.0947 0.351133 +296.0928 0.68178 +297.0767 3.988555 +298.1084 0.988927 +300.1236 0.83407 +301.0719 0.735744 +306.077 0.285997 +307.0613 1.599218 +308.0927 0.347154 +308.129 0.53361 +309.0769 5.03343 +310.0852 1.358712 +310.145 1.831074 +311.056 3.139977 +312.1242 3.318296 +314.1035 2.144163 +316.1189 0.520604 +317.0455 0.597296 +318.077 0.31281 +318.1134 0.266299 +321.1001 0.202884 +323.0558 0.113276 +324.0877 0.111619 +325.0715 1.001734 +326.1032 0.259599 +326.1393 0.487147 +327.0876 1.79968 +328.0951 0.996321 +330.135 0.447641 +334.072 0.78415 +335.0562 3.335029 +335.0798 0.764191 +336.0653 0.450752 +336.0889 0.29925 +336.1242 3.071821 +338.103 0.210652 +342.0982 0.313425 +342.1354 0.209865 +350.0664 0.483058 +351.0514 0.346592 +352.0832 1.662313 +352.1188 1.979344 +353.0668 2.094464 +353.0905 9.512469 +354.0747 2.931983 +354.1347 4.817736 +356.1139 1.893075 +361.0353 0.53501 +362.1037 0.484558 +368.0772 1.188182 +370.0935 1.103491 +370.1293 1.65017 +371.1009 1.908266 +372.1451 2.437324 +374.1246 100 +378.0621 0.738917 +379.0457 0.655382 +379.1296 0.782348 +380.1138 1.476231 +386.0877 0.198109 +387.1556 0.10397 +396.0727 0.988801 +397.0558 0.368406 +397.1405 1.317206 +398.1243 5.968684 +413.1369 0.206366 +415.1511 1.635667 +416.135 7.448663 +424.1035 1.508784 +441.1304 0.463502 +442.1141 5.340494 +459.1409 2.503336 +460.1249 0.73537 + +# SampleName = 3,4-Methylenedioxy-N-methylamphetamine (MDMA) +# InChI = InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 +# InChIKey = SHXWCVYOXRDMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.1176 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010000000001001000010011000101110110001011000000000000011000001000111111011111111111000000000000000000000000000 +58.0651 5.800444 +77.0384 0.166877 +105.0698 2.211275 +133.0647 6.743021 +135.0439 6.736119 +137.0595 0.235007 +151.0753 0.208599 +163.0751 100 +194.1174 13.155829 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0633 +# NumPeaks = 180 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +50.0151 3.679499 +51.0229 2.934931 +52.018 0.253021 +52.0307 0.467305 +53.0021 1.217394 +53.0385 9.988393 +54.0338 0.242224 +55.0177 0.899254 +61.9791 0.708392 +62.015 0.612253 +63.0228 4.88257 +63.9947 0.123692 +64.0181 0.250844 +64.0307 1.252384 +65.0385 35.029925 +66.0463 1.416181 +67.0416 0.177342 +67.0542 0.157027 +72.9838 2.731747 +74.0149 1.095091 +75.0228 14.20299 +76.018 1.859221 +76.0306 3.442857 +77.0384 21.714402 +78.0337 3.021979 +78.0463 18.662694 +79.0415 4.941369 +79.0541 0.886712 +80.0493 1.426579 +81.0334 1.292208 +84.9838 0.641759 +86.9995 2.659033 +87.0228 0.223124 +87.9947 0.152672 +88.0181 0.217358 +88.0306 0.23796 +89.0385 31.108137 +90.0338 0.822677 +90.0463 5.621934 +91.0541 54.04971 +92.0255 0.501821 +92.0494 2.997602 +93.0334 0.554235 +94.0412 0.697687 +95.049 32.631207 +96.0442 2.954507 +96.9839 0.734299 +97.9791 0.13416 +98.9995 2.430952 +100.0073 3.095022 +100.0181 1.679242 +101.0026 0.614961 +102.0337 9.801007 +103.0415 20.795712 +104.0493 100 +105.0446 21.881967 +105.0572 27.794368 +106.065 0.630025 +109.0646 0.114071 +110.0596 0.124138 +110.9994 2.983697 +111.044 0.412246 +111.9947 1.171535 +112.0071 0.76095 +113.0151 9.468077 +114.0104 2.71817 +114.0337 1.189663 +115.0289 0.137468 +115.0414 0.82629 +115.0542 1.558829 +116.0366 0.397682 +116.0493 7.884426 +117.0571 3.326576 +118.0286 0.690088 +120.0443 3.716287 +121.0397 0.154155 +122.9994 7.41992 +123.9948 4.410576 +125.0025 0.631394 +126.0102 0.221504 +126.0462 0.416349 +127.0182 8.121028 +128.0495 0.20949 +128.0621 0.945131 +129.01 7.188853 +129.0445 16.971964 +130.0053 1.874764 +130.0399 15.880523 +130.0524 4.648393 +131.0603 3.775222 +132.0441 0.19363 +132.0681 0.125016 +133.052 0.596757 +134.0599 0.250084 +135.0313 1.164558 +135.9948 0.806544 +137.0024 1.336596 +137.0385 0.135137 +138.0104 20.374304 +139.0056 18.85312 +139.0542 1.452657 +140.026 22.327294 +140.0493 2.643059 +145.0644 0.420987 +146.0597 0.143616 +147.0551 0.627145 +150.0104 1.514447 +150.0463 1.354034 +151.0541 2.911709 +152.0619 17.929001 +153.0572 1.038129 +153.0698 6.125625 +154.0053 0.170907 +154.0651 1.081589 +155.0601 1.004259 +155.0727 0.220955 +156.0806 0.777499 +158.0472 0.450829 +162.0416 0.229123 +163.0056 3.982456 +163.054 14.291003 +164.0008 2.508427 +164.0497 2.2346 +164.0618 7.853479 +165.0213 7.318608 +165.0697 16.290632 +166.0053 0.739754 +166.0649 2.905898 +166.0774 0.159733 +167.0726 1.008086 +168.0567 2.321221 +168.0805 0.173619 +169.0646 4.382465 +170.0597 0.449556 +173.0154 0.14459 +174.0104 0.197106 +177.057 3.102545 +178.0649 8.964093 +179.0609 2.520083 +179.0727 16.014764 +180.0806 39.839742 +181.0758 0.772281 +181.0886 0.39651 +182.0597 0.52631 +183.0678 0.241436 +188.0492 0.946587 +189.0572 1.638255 +190.0649 40.130219 +191.0727 5.631922 +192.0678 2.486938 +192.0806 1.52029 +193.052 0.486316 +193.0761 1.320688 +193.0887 0.191268 +196.0517 0.654882 +196.0756 0.234044 +199.0306 2.911992 +200.026 0.244608 +201.0336 0.553323 +205.0759 7.982954 +206.0605 1.230104 +206.0837 19.758512 +207.0674 0.460899 +207.0915 8.484258 +208.0995 1.448983 +211.0624 1.0544 +213.0339 0.213142 +214.0417 2.573435 +216.0678 0.51953 +217.0759 1.102526 +218.0838 0.404385 +219.068 0.161825 +221.0473 0.141394 +224.0261 0.616687 +225.0329 0.124306 +226.0414 0.227103 +227.0495 0.179287 +239.0366 0.175673 +240.0448 0.778907 +241.0525 2.13933 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026279999985945324 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.0958 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +50.0151 0.496523 +51.023 0.292683 +52.0181 0.466733 +52.0307 0.433011 +53.0022 0.28208 +53.026 0.365853 +54.0339 0.50448 +57.9872 0.776749 +58.9824 0.252317 +59.9903 0.40545 +63.0228 0.50795 +64.018 0.638512 +64.0307 0.143211 +65.026 0.61971 +65.0386 0.491191 +66.0464 0.667284 +67.0417 0.841933 +68.9793 1.209009 +69.0083 1.561594 +69.9872 3.211166 +70.9825 0.123156 +70.995 0.245982 +71.9665 0.11535 +71.9903 0.25027 +76.0182 1.304289 +77.026 12.380679 +78.0339 2.403253 +79.029 0.722595 +79.0417 7.676513 +80.0369 0.644981 +80.0495 0.721246 +81.9872 1.684208 +82.0288 0.344816 +82.9824 0.982223 +83.9903 1.039876 +84.0028 0.277816 +84.9854 0.111694 +84.9981 0.59629 +85.9821 0.412526 +90.0339 2.513904 +91.0417 0.976514 +92.037 16.408612 +92.9794 0.568338 +93.0449 1.337605 +93.9873 4.590713 +94.0527 0.662029 +94.9824 0.265139 +94.9951 2.024606 +95.0366 1.77607 +95.9904 0.430282 +96.0029 8.34756 +96.0444 1.803899 +96.9982 0.98143 +97.0108 0.784063 +97.0523 0.771244 +103.0291 2.443332 +103.0417 4.562081 +104.0369 34.042324 +105.0448 7.279146 +106.0289 0.151348 +106.04 0.127398 +106.0526 1.625406 +108.0028 0.295548 +108.9982 17.62231 +109.9934 1.410575 +110.0059 1.922664 +110.0474 0.143817 +111.0138 1.824131 +112.0215 0.549773 +114.0009 0.276804 +116.0369 0.850651 +117.0447 0.120972 +118.04 0.306788 +118.0526 1.227258 +119.0479 47.373096 +119.9904 1.095779 +120.032 0.863263 +120.0557 3.183429 +120.9982 18.475679 +122.006 16.775616 +123.0138 5.64301 +123.9853 0.670176 +124.0216 0.12811 +127.9927 0.347425 +130.0401 12.822851 +131.0479 64.891227 +132.0319 0.51418 +132.0557 2.601075 +133.0635 3.299576 +134.035 0.128098 +134.0474 0.795214 +134.0711 0.696418 +135.0011 2.5384 +136.0091 50.025174 +136.0266 2.998326 +136.9931 0.895949 +137.0169 4.27074 +138.0249 0.307139 +146.0349 0.673676 +146.0712 0.649441 +147.0428 11.061657 +148.009 1.321082 +148.0509 0.138236 +149.017 2.121223 +150.0246 0.836092 +152.9882 0.805734 +158.0351 7.221675 +159.0428 100 +160.0507 2.801719 +162.0121 5.396465 +163.02 31.653935 +164.0039 0.813745 +164.0277 4.723229 +164.9993 0.25582 +165.0118 0.409551 +165.0358 0.593614 +166.0197 0.620338 +176.0276 0.141134 +186.0413 0.137266 +190.007 5.377305 +191.0149 30.713802 +192.0226 1.191233 +204.0227 0.635288 + +# SampleName = Naftifine +# InChI = InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3 +# InChIKey = OZGNYLLQHRPOBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000110000001000001110001000000100100000010010000000000001000001100101001011010111101000000000000000000000000000 +50.0151 4.169386 +51.0229 2.306404 +52.0307 0.127969 +53.0022 2.941372 +53.0386 0.582774 +53.9975 0.904215 +61.0072 1.910788 +62.0151 8.852912 +63.0229 37.779482 +64.0307 0.138847 +65.0386 74.838365 +74.015 2.340955 +75.0228 3.588288 +76.0307 2.034104 +77.0384 1.354029 +78.0463 1.039866 +86.015 0.749334 +87.0229 2.45778 +88.0307 0.666196 +89.0385 49.998433 +90.0464 0.350664 +91.0542 50.966478 +95.0491 1.179343 +98.0151 0.13204 +102.0464 3.451895 +105.0447 1.03413 +113.0385 1.59435 +114.0464 1.046932 +115.0542 100 +116.0619 0.758714 +118.0412 0.243775 +126.0464 0.404238 +132.0568 0.483363 +139.0541 5.847236 +140.0616 0.105252 +141.0698 0.406982 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +53.0022 1.223814 +53.0386 0.271288 +53.9975 0.311085 +55.0179 0.381061 +56.0495 8.80809 +57.0573 1.364146 +58.0652 0.868039 +65.0386 2.376171 +67.0542 1.6907 +67.9893 0.587007 +68.0495 6.185114 +68.9972 0.245738 +69.0573 0.260516 +70.0651 100 +71.0729 0.819836 +77.0385 0.226438 +79.0542 0.277123 +80.0495 0.268229 +81.0335 0.786097 +81.0573 0.114533 +82.0651 4.684654 +83.0291 0.367114 +83.0729 0.755132 +84.0808 1.24267 +86.06 0.232104 +91.0543 0.357642 +93.0336 3.625941 +95.0492 0.327865 +96.0808 1.22866 +97.0886 0.62776 +103.0542 7.680864 +109.0285 3.149459 +109.0449 22.715196 +111.0441 1.038494 +115.0543 3.711672 +116.062 0.501171 +117.0699 0.351884 +119.0491 0.244782 +121.0285 1.081543 +121.0449 1.434949 +122.0527 0.222608 +123.0441 1.277251 +123.0605 12.777742 +128.0621 1.04981 +129.07 0.316107 +130.0651 0.296841 +133.0448 2.921632 +134.0527 0.913622 +135.0605 27.396969 +136.0684 2.992731 +138.0313 0.417986 +138.0716 0.103431 +139.039 0.13605 +141.0699 0.330432 +143.0856 0.584797 +145.0649 0.286947 +146.0527 2.84095 +147.0605 4.432944 +148.056 0.657077 +148.0683 3.684991 +149.0762 1.260973 +150.0714 2.134949 +151.0391 6.114136 +155.0605 0.474851 +159.0603 0.10232 +160.0683 0.371154 +161.0762 5.414174 +162.0714 0.121778 +163.0918 3.434803 +164.0871 1.096968 +175.0391 0.126235 +175.0917 0.335271 +178.1027 0.694006 +192.1183 2.899057 + +# SampleName = Clobazam +# InChI = InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 +# InChIKey = CXOXHMZGEKVPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03133600000637671 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0738 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001000110000101010011000100010101010011100011001110010100001111110000111100101000111011111111000000000000000000000000000 +50.0151 0.223379 +51.0228 0.467823 +53.0386 1.720626 +65.0385 0.152727 +68.997 1.624951 +77.0384 4.180237 +78.0463 0.18159 +81.0334 0.241906 +90.0337 0.298465 +91.0542 3.354479 +92.0492 0.344808 +93.0572 0.231712 +95.0491 5.189567 +98.9995 0.15902 +104.0493 0.360561 +105.0334 38.115492 +105.0447 3.664381 +112.0075 0.14184 +117.0446 1.134958 +117.0572 0.16225 +118.0524 4.152305 +119.0603 0.551755 +126.0104 0.647028 +128.0261 0.290841 +135.055 0.423231 +140.0261 0.992897 +141.034 0.338821 +145.0508 2.858085 +146.0474 1.115693 +147.0552 1.714959 +148.0629 0.160169 +153.0213 39.98568 +154.0646 0.278571 +165.0213 0.251063 +166.0651 1.770152 +167.0729 4.406651 +168.0806 0.372727 +179.0731 0.476437 +180.0806 1.544567 +181.0162 8.78248 +181.0759 3.397839 +182.024 5.125363 +182.0838 5.610908 +183.0319 1.603005 +194.0837 0.181538 +195.0916 11.355275 +196.0755 1.047136 +196.0997 0.588287 +200.0259 0.625174 +202.0416 1.849605 +203.0369 1.91894 +207.0917 3.102647 +208.0628 0.471692 +209.0709 3.695598 +214.0417 1.414401 +215.037 8.277944 +216.0449 24.645143 +217.0528 2.878965 +218.0603 1.288506 +223.0865 27.68768 +224.0943 100 +228.0211 0.311802 +229.052 0.462693 +231.0687 0.495747 +241.0525 0.182138 +243.0317 0.501138 +244.0397 11.856136 +257.0471 0.387593 +258.0553 0.750524 +259.0632 30.066292 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004348000004483765 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1409 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0035 9.317595 +51.0239 3.824791 +53.0033 5.927121 +55.0189 5.511522 +59.0139 0.924184 +63.024 7.058582 +64.0192 1.645165 +65.0033 30.869081 +65.0397 25.318526 +65.9985 100 +67.019 5.209168 +68.0142 4.423333 +68.9982 34.18347 +69.0346 3.429947 +71.0139 0.886307 +75.024 1.175834 +79.0189 5.467094 +81.0347 0.766125 +82.006 1.362521 +83.0135 0.897868 +84.009 4.730037 +89.0396 17.25307 +90.0349 0.979623 +91.0189 15.655746 +91.0554 0.931892 +92.0267 1.578716 +93.0346 35.7656 +95.0139 14.38043 +96.0092 5.60203 +97.0294 1.337691 +101.0396 1.534343 +108.0217 24.781534 +109.0294 4.854237 +113.0396 3.991053 +115.0554 7.572837 +117.0346 31.714814 +119.0501 1.577725 +120.009 3.10926 +123.0089 5.399268 +130.0423 9.378759 +131.0504 1.216574 +134.0247 3.463309 +135.045 4.405771 +139.0146 0.962006 +139.0551 3.268805 +141.0343 3.748432 +143.0502 36.069 +144.0582 1.456112 +145.0295 13.746158 +147.0455 2.632496 +148.0037 0.743113 +154.0424 4.704547 +155.0504 1.339178 +156.0585 0.730891 +157.0293 1.026749 +158.0372 9.783843 +159.045 4.254539 +161.0242 1.672692 +167.0502 13.894692 +168.0578 1.101401 +169.0298 1.684474 +169.0661 1.52636 +171.0451 21.926401 +172.0531 1.011114 +173.0243 3.284275 +173.0601 0.837805 +180.0581 3.126987 +181.0656 1.312147 +182.0371 4.487911 +183.045 3.942495 +187.0399 1.324974 +191.05 0.810994 +195.0454 4.950856 +207.0453 0.980119 +209.0603 1.21817 +211.04 1.382505 +224.0475 0.744159 +226.0265 1.253735 + +# SampleName = 3,4-Methylenedioxy-N-methylamphetamine (MDMA) +# InChI = InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 +# InChIKey = SHXWCVYOXRDMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.1176 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010000000001001000010011000101110110001011000000000000011000001000111111011111111111000000000000000000000000000 +50.0151 26.174599 +51.0229 34.007568 +53.0386 31.401796 +53.9974 0.159055 +55.0178 5.864163 +56.0494 1.653705 +58.0651 9.788615 +63.0228 2.025782 +64.0307 0.171039 +65.0385 28.786019 +66.0099 0.192631 +66.0463 1.439286 +67.0542 1.038446 +67.9892 0.239 +68.997 0.145751 +75.0227 0.424744 +77.0385 88.843164 +78.0463 2.775179 +79.0541 60.452649 +81.0334 3.582013 +89.0385 6.701822 +90.0464 0.742249 +91.0542 6.375067 +92.0256 0.138112 +93.0335 0.276665 +94.0413 1.166156 +95.0491 100 +102.0463 1.764519 +103.0542 32.241924 +104.062 0.824175 +105.0335 4.237164 +105.0447 62.867186 +105.0698 6.290352 +106.0415 0.471099 +107.0491 0.508909 +109.0648 0.237652 +111.0439 0.157738 +115.0542 1.617069 +118.0413 0.158762 +121.0283 8.260371 +122.0362 0.374096 +131.0492 0.109201 +135.044 4.48302 +147.0439 6.544204 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004348000004483765 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1409 +# NumPeaks = 367 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +55.0189 2.642644 +57.0346 0.277951 +58.0298 0.285803 +59.0138 1.351613 +63.0239 2.394083 +65.0033 1.667264 +65.0397 2.412261 +65.9986 5.171273 +67.0189 1.635537 +67.0514 0.226549 +68.0143 0.458659 +68.9982 8.950484 +69.0346 4.783797 +71.014 2.280999 +72.9932 1.038193 +73.0295 0.445629 +78.0349 0.319561 +79.0189 2.551267 +80.0267 1.240011 +81.0345 3.957795 +83.0139 15.090905 +84.009 16.255654 +85.0295 1.721492 +86.0247 0.575715 +87.0087 17.272553 +90.0347 0.301536 +91.0189 8.386042 +92.0265 0.315834 +93.0345 6.545891 +94.0299 0.248027 +95.0138 10.332327 +95.0501 0.65785 +96.0091 3.528511 +96.0454 0.290798 +96.993 16.568082 +97.0294 10.355362 +98.0247 0.301185 +99.0087 4.898897 +99.0453 0.560592 +100.0768 2.394159 +105.0345 0.653833 +106.0296 0.382695 +107.0139 4.380252 +107.0501 1.145884 +107.0614 0.433867 +108.0217 9.790004 +109.0295 14.598976 +110.0247 0.590241 +110.0608 0.408602 +111.0088 34.5706 +112.0765 0.457773 +117.0346 3.031969 +119.0138 2.460837 +119.0502 3.5268 +121.0295 6.462839 +121.0533 0.655177 +122.0248 1.284356 +122.0374 0.581107 +122.061 0.539695 +123.0088 12.352132 +123.0325 0.640345 +123.0454 1.854984 +124.0038 0.607579 +124.0165 9.372467 +124.0402 1.027546 +124.988 8.437001 +125.0244 12.246442 +125.072 6.162127 +126.0196 1.963729 +126.0322 1.514357 +126.056 12.530671 +127.04 0.471995 +129.0348 0.380067 +129.0707 0.448257 +130.0423 0.41462 +131.0139 0.421173 +131.0501 1.087517 +133.017 0.251051 +133.0294 1.526303 +134.0247 11.893733 +134.0373 3.046663 +135.0088 10.913739 +135.0452 100 +136.0165 1.539791 +136.0406 0.376401 +136.0766 1.2577 +136.988 1.370937 +137.0243 5.9121 +137.0483 2.468092 +137.0608 1.17752 +138.0195 1.067964 +138.0323 2.756125 +138.0563 1.751034 +139.0037 0.475752 +139.0149 8.427347 +140.0353 0.275553 +140.0717 2.732387 +141.0193 2.602653 +141.0669 0.333722 +142.0145 6.239238 +142.9985 18.635928 +143.0502 1.28043 +144.0579 3.17513 +144.0667 0.328925 +145.0295 7.761416 +145.0659 1.58302 +146.0248 0.349241 +146.0373 2.127252 +147.0453 4.563984 +148.0043 0.315361 +148.0167 0.587935 +148.0405 0.333523 +149.0117 2.482925 +149.0243 3.900635 +149.0481 0.597788 +149.9958 2.778702 +150.0196 10.518152 +151.0037 5.587421 +151.0275 9.407661 +152.0115 1.285532 +152.0354 1.314021 +152.0718 2.420968 +153.0193 2.341704 +154.0384 1.607828 +155.0501 1.067827 +157.0659 6.061004 +158.0374 3.199876 +159.0451 16.694379 +160.0166 0.523564 +160.0404 0.99171 +161.0244 41.532349 +162.0197 7.900453 +162.0322 3.986788 +163.0038 5.257335 +163.0276 20.075742 +163.04 18.948463 +164.0116 20.228969 +164.0353 3.799634 +164.0718 1.731711 +165.0191 1.057226 +165.0431 2.049134 +165.0552 0.465747 +166.0144 0.411871 +166.0509 0.473125 +166.0873 0.338274 +167.0222 2.5337 +168.03 2.886027 +168.0665 2.80768 +169.0254 2.463128 +171.0451 7.99073 +172.053 23.87565 +173.0242 6.601035 +173.0607 70.315802 +174.0322 27.226798 +175.04 7.242954 +175.0764 1.068988 +176.035 0.479755 +177.0304 8.009779 +177.0557 1.43216 +178.0146 7.166164 +178.0507 0.562364 +178.9989 1.187326 +179.0228 0.356238 +180.0302 1.764828 +180.0582 1.070668 +180.0659 0.602813 +181.0381 4.048638 +181.0662 2.317523 +182.082 0.396885 +183.0447 1.457441 +183.0814 8.358959 +184.0534 1.056706 +185.0241 2.293861 +185.0608 10.690123 +186.0323 2.024907 +186.0683 2.682467 +187.04 32.674281 +187.0765 1.838578 +188.0478 12.849056 +189.0193 4.478732 +189.0556 12.099508 +190.0271 0.429728 +190.0508 0.566947 +191.0351 3.734072 +191.0712 1.92968 +192.0541 1.098775 +193.0665 2.078325 +194.0221 0.964183 +195.0415 3.38121 +195.0816 4.239993 +196.0528 10.270859 +196.0615 0.614316 +197.0608 16.784855 +198.0325 0.388331 +198.0688 0.435089 +199.0399 2.847671 +199.0765 19.45417 +200.0477 3.235773 +201.0557 48.158008 +202.0273 3.792729 +202.0634 1.087746 +203.035 10.115202 +203.0714 6.154994 +204.043 0.34721 +205.0651 0.370337 +206.0223 0.330743 +207.0446 0.426627 +208.0529 2.958448 +208.0616 0.393235 +209.0608 22.381044 +210.0686 8.828907 +211.0401 8.663917 +211.0764 25.950844 +212.0478 5.464775 +212.0847 0.482244 +213.0556 5.469082 +213.0917 0.607228 +214.027 1.991439 +214.0636 0.625329 +214.9984 0.359064 +215.0352 2.512101 +215.0712 3.083676 +216.0308 0.486338 +216.0426 1.743901 +217.0137 0.33447 +217.0506 2.618494 +217.0656 0.503172 +217.0871 0.292371 +218.022 2.475363 +218.0588 0.506532 +219.0662 0.300712 +219.0816 0.349425 +220.0532 1.705621 +221.0608 4.5962 +222.0684 2.470155 +223.0399 1.822707 +223.0764 12.365361 +224.0478 12.643236 +224.0718 1.229624 +225.0558 25.399845 +225.0921 8.017859 +226.0639 1.877057 +226.0872 0.274728 +227.035 7.116214 +227.0714 12.608835 +228.0429 2.470384 +229.05 3.357884 +229.0872 1.579507 +230.0224 2.212978 +230.0584 1.817987 +231.0301 3.507125 +231.0663 1.172311 +232.0528 0.385689 +233.0607 4.142735 +234.0678 0.406173 +235.0401 23.674351 +235.0764 4.817113 +236.0481 1.601611 +236.0721 0.546569 +236.0837 0.572568 +237.0556 8.543272 +237.0923 1.671221 +238.0266 0.610665 +238.0634 6.857418 +238.0873 1.656021 +239.0351 3.014768 +239.0713 20.511625 +240.0429 3.950341 +241.0506 3.737539 +241.087 1.465721 +242.0583 0.61485 +243.0661 11.020835 +245.0455 4.647617 +245.0606 2.167396 +246.0689 1.158685 +247.0761 1.535911 +248.0477 4.479297 +249.0556 11.22522 +250.0263 0.307142 +250.0632 2.775769 +250.087 0.608496 +251.0347 2.643561 +251.0713 6.015606 +252.0428 13.969308 +252.1028 4.098207 +253.0506 82.76811 +254.0583 7.48765 +255.0301 4.665291 +255.0663 9.806319 +256.0378 9.325648 +257.0459 0.573652 +257.0826 0.301307 +258.0535 2.749893 +259.0617 0.644332 +261.0557 4.634236 +262.0638 1.185386 +263.0711 6.792421 +264.0421 1.999535 +264.0663 0.495565 +264.0789 1.168629 +265.0503 5.621913 +265.0871 1.451774 +266.0587 3.578263 +267.0662 23.176526 +268.0384 0.692846 +268.0614 0.64951 +268.0971 1.05857 +268.1347 0.345438 +269.0451 0.419936 +269.0816 1.930872 +270.0534 3.034581 +271.0612 11.36806 +271.0971 0.569849 +273.0551 0.624856 +273.0781 0.59681 +274.0482 3.338133 +274.0629 0.624962 +275.0718 0.984912 +276.0428 2.142894 +277.0506 5.820478 +278.0584 0.407135 +278.0826 1.025346 +279.0304 0.481542 +279.0664 3.707431 +279.0904 0.428918 +280.0377 0.555322 +280.0741 0.456796 +280.098 0.649403 +281.0456 0.538443 +281.0819 1.338202 +282.0529 0.558652 +282.0775 0.634265 +283.0609 1.413479 +284.1293 1.046304 +289.0519 3.176107 +289.0713 3.602001 +290.0593 1.38195 +291.0664 4.849619 +292.0374 2.937872 +292.0742 0.485086 +293.0456 4.34967 +294.0521 0.911835 +294.1138 0.654719 +295.0611 1.726594 +296.0928 1.525631 +297.0773 0.391738 +303.0296 1.163634 +304.0616 1.340004 +305.0456 1.10267 +306.0777 0.628583 +306.1125 0.365143 +307.0613 2.222892 +308.0685 0.321272 +308.0931 0.363096 +309.0409 0.381854 +311.0564 1.054048 +312.1243 4.393832 +314.1031 0.516675 +316.0611 0.494022 +317.0455 1.451637 +318.0774 1.172906 +319.0614 0.519471 +321.041 0.593266 +326.0797 0.349837 +333.0414 0.528758 +335.0565 0.573164 +374.1243 0.553153 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03064800000629475 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0942 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +66.0098 4.884439 +68.0255 0.272945 +80.0255 0.125039 +102.0349 37.735607 +115.0302 0.117149 +118.0298 0.115087 +126.0349 1.369158 +127.0302 39.980041 +141.0458 5.517262 +142.041 1.954065 +153.0459 0.253253 +155.049 0.251357 +172.0523 0.134944 +180.0443 0.525693 +181.0522 0.402367 +182.0593 0.649587 +199.0625 0.779466 +203.0613 0.291535 +215.0616 71.496425 +217.0767 0.661714 +227.0612 0.123085 +228.0696 1.049814 +229.077 1.139836 +230.0718 0.106417 +240.0568 12.071977 +242.0725 100 +253.0643 0.122495 +255.08 0.296424 +256.0759 0.749028 +256.0876 0.106658 +257.0837 0.864396 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01698399989891186 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.1765 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +50.0036 24.725364 +52.0192 2.891297 +64.0067 8.826956 +64.0192 4.943109 +65.0145 40.529631 +65.9985 6.451405 +67.0301 5.606163 +68.9958 9.6766 +74.0038 14.312563 +79.0302 6.755503 +81.0458 100 +86.0036 1.567897 +90.0349 1.165256 +92.0254 8.323739 +92.9956 1.53742 +98.0036 23.158822 +105.0456 1.872672 +110.0036 2.788689 +112.0066 4.784964 +115.0302 1.475449 +118.0098 1.69658 +136.0066 4.907552 +138.016 1.241449 +140.0254 1.911277 +141.0458 1.347443 +143.0051 1.568913 +152.038 1.32577 +153.0459 1.698273 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004348000004483765 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1409 +# NumPeaks = 145 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0036 9.909605 +51.0239 7.078454 +53.0032 5.895048 +55.0189 13.253984 +57.0345 1.166152 +59.0139 1.065564 +63.024 15.273277 +64.0192 1.974367 +65.0033 39.026524 +65.0397 30.170724 +65.9985 83.411096 +67.019 13.521046 +68.0142 9.105032 +68.9982 78.979106 +69.0346 12.994463 +71.0139 5.769153 +75.0241 3.055205 +76.0193 2.061982 +78.0348 3.60358 +79.0189 12.561565 +81.0345 5.085746 +82.0061 6.431408 +82.0298 0.978205 +83.0138 5.746531 +84.0091 15.272574 +89.0397 15.516055 +90.0348 5.929429 +91.0189 28.764095 +91.0552 1.517825 +92.0143 2.023383 +92.0267 10.780832 +93.0345 92.61793 +95.0138 41.269296 +96.0091 28.268634 +96.9931 5.301108 +97.0295 7.528478 +101.0396 4.439275 +103.0551 1.43283 +106.0297 0.837932 +107.0137 1.88573 +107.0502 1.54965 +108.0217 57.929966 +109.0295 26.338298 +113.0399 1.338953 +115.0554 8.73898 +117.0346 61.437112 +118.0298 1.968041 +119.0137 1.996415 +119.0501 4.87524 +120.0089 5.313122 +121.0295 7.734191 +122.0247 4.109394 +123.0088 18.949901 +123.0451 1.564412 +124.0165 3.87863 +124.0403 0.961206 +129.0346 1.423883 +130.0423 27.888012 +131.0503 12.107004 +132.0215 1.636434 +133.0171 1.897169 +133.0296 2.067414 +134.0248 16.594847 +134.0376 0.942226 +135.0452 52.647838 +139.0149 10.208045 +139.0552 4.308077 +141.0345 6.685689 +143.0502 64.748898 +144.0579 20.845025 +145.0295 33.60783 +145.0657 4.56453 +146.0249 0.974818 +147.0198 1.853586 +147.0449 4.878052 +148.0041 8.833816 +149.0118 3.895118 +150.0195 1.636562 +152.063 1.229035 +154.0425 5.133164 +155.0503 5.318746 +156.0579 4.418889 +157.0293 1.359083 +157.0656 4.175792 +158.0373 39.518918 +159.0451 24.849742 +161.0245 21.124741 +161.061 1.254789 +162.0198 7.232019 +163.0551 2.029965 +165.0706 1.22258 +167.0502 24.591946 +168.0578 4.999345 +169.0293 4.953077 +169.0659 19.565952 +170.0371 1.297734 +171.0452 100 +172.053 15.091401 +173.0243 21.989449 +173.0607 36.681631 +174.0322 13.64138 +175.04 2.135985 +179.0502 3.154195 +180.058 14.341276 +181.0656 7.582798 +182.0373 16.37188 +183.045 21.714655 +183.081 1.501593 +184.0528 1.362023 +185.024 1.186729 +185.0604 4.514173 +187.0401 32.479382 +191.05 6.021198 +193.0662 2.212161 +195.045 20.577836 +196.0528 14.158953 +197.0607 13.025521 +198.0318 1.513415 +199.0399 4.453718 +199.076 1.542045 +201.0551 3.96535 +204.0579 2.128316 +207.0448 6.497551 +208.0529 8.034356 +209.0607 17.098552 +210.0319 4.512958 +211.04 16.292701 +211.0762 1.166727 +213.0563 0.967597 +219.0447 1.510348 +220.053 1.088251 +221.0602 1.084608 +223.0398 3.494429 +223.0759 0.954688 +224.0478 24.479664 +225.0558 10.744598 +226.027 7.412809 +227.0354 6.328201 +232.0531 0.998591 +233.0601 4.206978 +235.0396 5.119871 +237.0553 4.769093 +239.0349 3.893009 +253.0502 5.935053 +255.0297 7.43492 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +50.0151 0.189857 +51.0228 0.276843 +53.0386 2.154382 +55.0179 0.161336 +58.0288 9.356621 +77.0385 4.266122 +79.0542 0.250389 +81.0336 0.243565 +90.0466 0.18324 +91.0542 1.327154 +94.0413 0.174907 +95.0492 7.402075 +102.0465 0.208412 +103.0543 4.447792 +105.0336 32.431743 +105.0448 4.827433 +109.0448 0.145526 +115.0543 0.255922 +118.0414 0.150124 +118.0651 0.782613 +120.0808 7.369684 +127.0354 0.157218 +130.0652 0.20004 +131.0492 0.339575 +131.0729 0.38831 +133.0448 0.164375 +145.0258 0.327427 +151.0354 1.90384 +152.0623 0.490759 +159.0417 0.688344 +165.0699 0.999788 +166.0781 0.119662 +167.0302 0.38969 +169.0261 1.716976 +171.0417 2.008712 +173.0212 0.311684 +173.0322 0.127898 +176.0618 0.449178 +177.0699 0.773158 +178.0778 100 +179.0855 0.525706 +180.0617 0.302894 +180.0934 0.180354 +181.0648 0.199718 +183.0418 0.220699 +183.0605 0.472142 +185.0447 0.32187 +186.0526 0.343123 +188.0681 0.234179 +189.0699 0.812538 +190.0779 0.175072 +191.0856 0.156109 +193.065 0.127656 +196.0684 2.359556 +197.021 4.142442 +197.0316 0.319723 +198.0526 0.179492 +199.0364 0.268207 +200.0681 0.196794 +201.0512 1.000346 +204.081 0.215211 +205.0648 0.278344 +206.0729 0.218306 +207.0607 18.496103 +208.0684 0.409271 +209.0762 2.216393 +210.0526 0.335182 +214.0589 1.406516 +215.0667 0.129536 +217.0645 0.126544 +218.0965 0.177821 +225.0159 0.325076 +225.0507 0.544371 +226.0591 0.792991 +227.0668 59.794246 +228.0631 0.309521 +229.0825 0.397074 +232.0498 0.124969 +233.0576 0.316034 +234.0658 0.16243 +235.0557 0.162221 +237.0715 0.185896 +238.0587 0.158951 +239.0667 0.121762 +243.0264 0.14576 +245.0575 0.240187 +246.0652 5.479868 +247.0731 17.287561 +254.0538 0.113938 +255.0617 0.502808 +259.0732 0.45773 +262.06 0.211619 +272.0684 0.156375 +275.0679 2.096262 +288.0991 0.20676 + +# SampleName = Oxolinic acid +# InChI = InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) +# InChIKey = KYGZCKSPAKDVKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015480000001844019 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.071 +# NumPeaks = 159 +# MolecularFingerPrint = 000000000000000000000000000100000000000000001000010000001000000000000001001100000010100010000001111110001000100111000001111001100000001111110011110101011111111111111000000000000000000000000000 +50.0151 8.488835 +51.0103 0.763657 +51.0229 4.984901 +52.0182 12.17077 +52.0307 0.638364 +53.0022 6.842635 +53.0386 13.06945 +54.0338 1.028096 +55.0179 3.941325 +61.0072 0.196238 +62.015 1.52338 +63.0229 12.510707 +64.0182 0.745721 +64.0307 1.065803 +65.0386 100 +66.0338 1.310542 +66.0464 3.326192 +67.0178 0.780378 +67.0542 0.685421 +68.0131 7.031165 +68.9971 3.44527 +74.015 5.135225 +75.0229 47.37441 +76.0181 3.890465 +76.0307 7.532845 +77.0385 41.242569 +78.0338 7.678632 +78.0464 1.088276 +79.0178 0.861485 +79.0416 0.811732 +79.0542 2.185035 +80.0131 1.76851 +80.0495 1.077391 +81.0335 3.081603 +87.0229 11.225839 +88.0182 2.847393 +88.0307 1.078811 +89.0386 19.481632 +90.0339 2.966845 +90.0465 4.55514 +91.0417 4.387392 +91.0542 24.05206 +92.0257 1.42036 +92.0494 2.054603 +93.0335 0.927681 +93.07 0.335623 +94.0413 1.014576 +95.0491 42.191273 +96.0444 18.653125 +100.0181 1.048077 +101.026 20.815103 +102.0338 57.615143 +102.0464 6.633052 +103.0178 5.844286 +103.0416 10.555995 +103.0542 53.904009 +104.0494 43.302749 +105.0335 22.546508 +105.0447 29.28584 +106.0286 1.867161 +106.0415 0.299209 +106.0652 0.681775 +107.0367 0.185612 +108.0443 0.348571 +109.0284 1.112644 +111.0441 0.913975 +113.0385 1.236541 +114.0339 46.337897 +115.0417 5.534042 +115.0542 10.528907 +116.0495 9.179413 +117.0573 22.603734 +118.0288 3.957444 +118.0651 19.224245 +119.0128 3.480083 +119.0366 3.996216 +119.0492 0.724765 +120.0206 10.724116 +120.0444 6.068339 +121.0285 5.495487 +121.0398 0.390117 +125.0236 0.363679 +127.0418 0.397542 +128.0495 6.812894 +129.0209 4.395863 +129.0447 2.152189 +129.0574 2.914914 +130.0288 36.437359 +130.04 15.87682 +130.0652 49.904177 +131.0367 3.421835 +131.0492 0.989817 +131.073 5.255633 +132.0206 3.514409 +132.0444 26.443074 +133.0284 75.303054 +134.0235 0.263421 +134.0601 1.640455 +135.0315 0.275996 +136.0394 0.988674 +137.0234 0.313896 +139.0389 1.941667 +140.0494 1.531707 +141.0572 1.785748 +142.0288 11.820701 +142.0651 2.453781 +143.0365 1.27692 +144.0444 3.134948 +145.0285 1.445836 +145.0525 1.214285 +146.0362 1.991144 +146.0601 2.924318 +147.0316 3.024131 +148.0392 7.841266 +149.0346 8.755421 +151.0263 1.250242 +156.0079 0.92735 +156.0444 0.404413 +157.016 2.008821 +157.0523 1.001098 +158.0237 15.398341 +158.06 5.914093 +159.0315 4.005837 +159.068 0.869824 +160.0393 60.305444 +161.0472 0.805601 +162.0185 0.853169 +163.026 0.307362 +164.0102 1.309976 +164.0342 0.321904 +170.0349 4.03994 +170.0601 0.261881 +171.0315 0.386062 +172.0393 79.054627 +173.0471 7.712934 +174.0187 0.810865 +174.0548 0.299083 +175.0271 0.259264 +176.0343 2.642762 +177.0424 0.789843 +186.0186 57.077873 +187.0265 3.500197 +187.0627 1.983129 +188.0104 0.648237 +188.0344 2.472643 +188.0708 0.194415 +190.0135 0.268445 +200.0342 1.265988 +200.0703 0.220804 +203.0211 0.20906 +204.0294 0.82986 +205.0365 0.638045 +214.0135 35.119188 +215.0213 2.552474 +216.0291 0.209102 +228.0289 0.330659 +232.0241 4.954854 +233.0321 1.303562 +234.0398 1.150339 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +56.0495 0.612247 +57.0573 0.251113 +58.0651 0.106626 +68.0495 0.256106 +70.0651 12.3491 +71.0729 0.160152 +82.065 0.173078 +84.0808 0.399548 +86.06 0.545311 +96.0808 0.14649 +97.0887 0.95284 +109.0448 1.026311 +123.0441 2.350359 +123.0605 2.056691 +135.0441 0.169632 +135.0603 0.555953 +137.0762 0.98668 +138.0715 0.398457 +139.0391 0.495892 +147.0604 0.201483 +149.076 0.214881 +150.0714 0.285449 +151.0391 4.533432 +161.0599 0.197325 +161.0761 0.381101 +163.0918 1.904237 +164.087 0.329546 +175.0391 0.1279 +175.0919 0.69415 +176.0997 0.676832 +177.0547 0.124789 +178.1027 2.270989 +190.1027 0.434857 +192.1184 31.186445 +193.1262 2.335205 +208.1133 0.931363 +313.1235 1.510187 +330.15 100 + +# SampleName = Naftifine +# InChI = InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3 +# InChIKey = OZGNYLLQHRPOBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000110000001000001110001000000100100000010010000000000001000001100101001011010111101000000000000000000000000000 +51.0228 0.106549 +63.0228 0.14937 +65.0385 0.129988 +91.0542 6.57193 +115.0542 24.776048 +116.0621 0.593537 +117.0698 100 +141.0698 62.044678 +146.0963 0.125274 +170.0963 0.441615 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03101599997989979 +# MSLevel = MS2 +# IonizedPrecursorMass = 530.1911 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +83.0602 0.1637 +104.0492 0.159886 +131.0601 0.444447 +157.0759 0.156678 +158.0713 0.546396 +159.0552 0.263798 +171.0789 0.167752 +174.0661 0.137031 +183.0792 0.279696 +198.0525 0.174022 +220.0873 0.127819 +221.0945 0.255588 +225.0634 0.603161 +226.0713 0.376062 +233.082 0.208311 +234.1026 3.213066 +235.0979 0.29351 +241.0825 0.357831 +242.0898 0.187486 +243.074 1.722219 +244.0868 1.13365 +245.0822 0.631745 +245.0948 1.090511 +246.0899 3.347207 +257.0809 0.127447 +258.0604 0.208576 +259.0978 40.708325 +260.1056 81.719851 +261.1133 100 +263.129 3.389282 +268.0688 0.829019 +272.0818 2.21758 +278.0802 0.246091 +289.1082 87.308476 +307.1189 57.458195 +318.1035 0.384688 +321.1345 1.776467 +337.103 0.257179 +408.1243 0.166473 +442.1771 0.1477 +470.1722 1.207167 +475.1542 0.409111 +490.1786 0.563586 +510.1848 1.127175 +512.1805 1.260526 +530.1912 0.753894 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015747999952964165 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0898 +# NumPeaks = 176 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +50.015 0.864602 +51.0229 0.981639 +53.0022 0.369818 +53.0385 0.987877 +55.0178 0.169031 +55.029 0.903145 +56.0494 0.144492 +57.0447 45.739396 +61.9791 0.150562 +62.0149 0.340529 +63.0228 4.523641 +64.0306 0.111426 +65.0385 1.031801 +66.0464 0.41198 +72.9838 0.308851 +74.015 0.642436 +75.0228 4.379791 +76.0181 0.306766 +77.0384 2.845727 +78.0337 0.137375 +78.0464 0.114118 +81.0333 0.122734 +84.9838 0.415362 +86.9995 0.74162 +88.0306 0.158034 +89.0384 100 +90.0337 0.340635 +90.0463 1.902397 +91.0416 0.17277 +91.0542 1.362865 +93.0334 0.445233 +93.0573 0.494293 +95.049 3.70298 +98.9995 0.455982 +99.0102 0.305101 +100.018 7.585769 +102.0338 0.796011 +103.0416 0.376915 +104.0493 2.410269 +105.0446 2.442383 +108.9838 0.452938 +110.9995 1.109219 +114.0336 0.925562 +115.0415 0.711119 +115.0541 2.091938 +116.0494 1.346357 +117.0571 1.959435 +118.0286 2.021107 +118.0524 0.3371 +118.0649 0.288651 +120.0442 0.316414 +122.9994 1.658936 +123.9948 0.390569 +124.0073 4.182829 +125.0151 0.449471 +125.0385 0.150387 +126.0105 0.111931 +126.0463 0.129879 +127.0414 0.551844 +127.054 0.14046 +128.0493 0.314193 +128.0618 0.142344 +129.01 2.128493 +129.0444 0.810063 +130.0398 1.37258 +130.0651 0.114727 +131.06 0.498739 +135.9948 1.56729 +137.0026 0.161302 +138.0103 3.991343 +139.0056 5.972784 +139.0541 1.928439 +140.0493 0.797522 +140.0617 0.524055 +146.0599 0.12731 +150.0104 1.416534 +150.0462 0.867107 +151.0181 1.13514 +151.0541 1.795693 +152.0619 4.632395 +153.0572 0.34252 +153.0697 0.677303 +154.0053 0.510354 +154.0398 0.274039 +154.065 0.118729 +155.0348 0.114185 +155.0602 0.157338 +162.0104 0.421439 +162.0468 0.167023 +163.0056 3.031593 +163.054 5.910513 +164.0008 5.11153 +164.0494 0.917882 +164.0618 10.080111 +165.0213 4.676863 +165.0697 86.780123 +166.065 1.512075 +167.0491 0.121184 +167.0728 0.264285 +168.0568 3.973833 +169.0646 3.453885 +170.0598 0.278362 +175.054 0.298059 +176.0493 0.162558 +176.0618 2.612281 +177.0571 5.037896 +177.0697 0.458302 +178.0289 0.329723 +178.065 4.271954 +179.0605 1.861996 +179.0727 4.457187 +180.056 0.12722 +180.0805 1.347309 +181.0163 0.283989 +183.0803 0.308514 +188.0493 2.580649 +189.057 3.858126 +190.0649 27.058502 +191.0727 17.336282 +192.0805 7.574781 +193.0519 0.991016 +193.0646 0.613557 +193.0759 0.272903 +193.0882 0.35599 +194.0601 0.505948 +195.0442 0.131472 +196.0516 0.931023 +196.0754 0.452248 +198.0227 0.299762 +199.0307 5.210998 +201.0338 0.599577 +201.057 1.577814 +202.0649 2.47164 +203.0603 0.613918 +203.0727 9.39364 +204.0555 0.335615 +204.0681 1.216746 +204.0805 1.677097 +205.0759 17.179228 +206.0838 2.307391 +207.0676 1.494403 +213.0338 2.02651 +214.0417 1.358144 +215.0602 5.659928 +216.0681 3.982098 +217.0758 10.36553 +218.0837 11.547141 +219.0915 3.487069 +220.0755 2.304007 +221.0468 0.614036 +221.0704 0.134391 +224.026 2.972905 +225.0338 0.45946 +226.0415 1.81052 +227.0493 1.409297 +229.0757 1.600747 +230.0711 0.728006 +231.0789 3.347925 +232.0867 3.250287 +234.0786 0.588851 +235.0864 0.344556 +237.0336 0.34989 +238.0415 0.587994 +239.037 2.681448 +240.0447 1.038093 +241.052 0.603013 +244.0866 0.309472 +245.0945 0.608163 +246.1024 1.144975 +247.1101 0.123237 +251.0366 0.271644 +252.0445 2.425529 +253.0524 0.43619 +265.0523 0.463123 +266.0479 1.141451 +267.0554 0.585863 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015747999952964165 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0898 +# NumPeaks = 159 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +50.0151 8.003888 +51.0229 7.051762 +52.0182 0.277247 +53.0021 1.186008 +53.0386 1.765488 +53.9974 0.165593 +55.0178 0.188256 +55.029 1.58336 +57.0447 29.639708 +60.9839 0.17081 +61.0072 2.277153 +61.9791 1.290767 +62.015 9.728028 +63.0229 57.999184 +64.018 0.872023 +64.0307 1.119231 +65.0021 0.528855 +65.0385 6.111274 +66.0464 0.804915 +72.9838 3.715139 +74.015 12.009068 +75.0228 24.500768 +76.018 2.312121 +76.0306 3.219642 +77.0384 4.72641 +78.0337 0.514546 +78.0463 1.066872 +81.0334 0.595503 +84.9839 2.581719 +86.0149 1.734859 +86.9995 0.233604 +87.0228 4.638072 +88.018 1.647526 +88.0306 2.283126 +89.0385 100 +90.0338 1.132175 +90.0464 2.449648 +91.0415 0.5386 +91.0542 2.197674 +92.0493 0.140448 +94.0412 0.185334 +95.049 6.134639 +96.0443 0.193184 +96.9838 1.260046 +98.015 2.490003 +98.9995 0.928174 +99.0102 6.73996 +99.0228 3.508978 +100.0181 15.498954 +100.0306 1.025206 +101.0257 0.115128 +102.0337 2.50597 +102.0463 2.902896 +103.0415 1.453554 +104.0494 1.590452 +105.0446 4.098307 +108.9837 0.859674 +110.9995 0.978872 +111.0228 1.22246 +113.0384 6.386458 +114.0337 3.325558 +114.0464 0.677474 +115.0541 22.291864 +116.0493 1.48562 +117.0571 1.211923 +118.0286 1.97748 +119.0491 0.176934 +120.0442 0.308551 +122.9994 2.869778 +123.9949 0.150067 +124.0076 0.17648 +125.0385 2.89035 +126.0463 5.908023 +127.0415 2.136246 +127.054 0.902008 +128.0494 1.109844 +128.062 0.987164 +129.0102 0.930934 +129.0445 1.911372 +129.0572 0.259642 +130.0398 2.21728 +135.9949 0.161167 +137.0385 4.382029 +138.0104 1.003427 +138.0337 1.380448 +138.0462 2.230873 +139.0056 3.170309 +139.0541 19.037292 +140.0493 8.368812 +143.049 0.702756 +145.0647 0.662432 +146.0598 0.499154 +148.0304 0.151824 +149.0151 0.226534 +149.0385 3.173939 +150.0463 23.240949 +151.0416 1.658105 +151.0541 5.115174 +152.0494 1.597731 +152.0619 8.04561 +153.0444 0.504061 +153.0571 1.314823 +153.0699 0.189861 +154.04 0.286735 +155.0602 1.242156 +161.0384 4.142789 +162.0344 0.970113 +162.0463 6.430936 +163.0541 74.629507 +164.0494 8.333261 +164.0618 13.648327 +165.0697 11.811723 +166.065 0.531059 +167.049 0.962567 +167.0728 0.157676 +168.0568 5.610671 +169.0646 13.227824 +170.06 1.562709 +174.0463 4.012566 +175.0416 3.538414 +175.0537 1.217309 +176.0499 0.998669 +176.0619 4.445059 +177.0571 14.197054 +178.065 5.772767 +179.0602 6.114811 +179.0728 0.826568 +180.0558 0.478848 +188.0493 21.535309 +189.0444 0.589108 +189.0572 3.868414 +190.0649 21.888333 +191.073 1.241765 +192.0681 0.162475 +193.0522 1.50067 +193.065 1.211796 +194.036 1.080942 +194.0599 3.209856 +196.0517 1.835564 +196.0753 0.178179 +199.0308 0.760571 +201.0571 4.009214 +202.0523 1.215256 +202.0646 1.054372 +203.0601 3.256635 +203.0726 0.792715 +204.0555 2.588446 +204.0677 1.260474 +204.0804 0.139485 +205.076 1.332785 +207.0682 0.192509 +212.0262 0.230892 +215.0603 2.947655 +216.0678 1.42748 +217.0759 1.335037 +218.0837 0.778774 +220.0753 0.497584 +221.0473 0.499934 +230.071 0.710018 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004348000004483765 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1409 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0035 13.234509 +51.0239 0.98769 +53.0033 6.056572 +55.0188 1.24286 +63.024 3.290158 +64.0192 1.893608 +65.0033 30.909982 +65.0397 13.182361 +65.9985 100 +67.0189 3.336675 +68.0143 1.039226 +68.9982 19.074471 +69.0344 1.009969 +79.0189 1.145787 +89.0397 13.845351 +91.0189 6.828203 +93.0346 12.865801 +95.0138 4.904665 +96.0092 0.806886 +108.0217 6.716991 +113.0396 3.628692 +115.0553 4.365557 +117.0347 13.192032 +120.0088 1.83332 +130.042 2.612724 +139.0551 0.814231 +141.0344 2.885093 +143.0501 9.432787 +145.0294 4.401057 +167.0502 3.217812 +169.0291 1.404752 +171.0452 1.561196 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015747999952964165 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0898 +# NumPeaks = 181 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +50.0151 2.423631 +51.0229 1.91123 +52.0181 0.11239 +53.0022 0.619635 +53.0385 1.160984 +53.9974 0.104632 +55.029 0.989799 +57.0447 34.591874 +60.9839 0.120192 +61.0071 0.58592 +61.9791 0.663773 +62.015 2.103099 +63.0228 19.571197 +64.0181 0.105082 +64.0306 0.348484 +65.0022 0.156983 +65.0385 1.721895 +66.0463 0.614734 +72.9839 1.351542 +74.015 2.916131 +75.0228 11.249377 +76.018 0.661272 +76.0306 0.990375 +77.0384 3.007994 +78.0338 0.310775 +78.0463 0.360546 +81.0333 0.180956 +84.9838 0.841963 +86.0149 0.347969 +86.9996 0.32838 +87.0227 0.764217 +88.0181 0.436459 +88.0306 0.895253 +89.0384 100 +90.0336 0.689954 +90.0463 2.143783 +91.0416 0.430549 +91.0541 1.835583 +93.0335 0.176841 +93.0572 0.31106 +95.049 4.286068 +96.0443 0.120222 +96.9839 0.354064 +98.0149 0.170502 +98.9995 0.74891 +99.0102 1.74048 +99.0228 0.853414 +100.018 12.303124 +102.0337 1.891074 +102.0463 0.816356 +103.0416 1.070924 +104.0494 2.042554 +105.0446 2.818434 +108.9838 0.56173 +110.9995 1.346908 +113.0384 1.034677 +114.0337 1.728357 +114.0462 0.123891 +115.0417 0.884971 +115.0541 11.151137 +116.0493 1.419647 +117.0571 1.550744 +118.0286 2.102604 +118.0521 0.142861 +119.0491 0.115343 +120.0443 0.185078 +122.9994 2.769742 +123.9949 0.327619 +124.0073 0.544118 +125.0025 0.190607 +125.0153 0.111965 +125.0384 0.975103 +126.0463 1.44591 +127.0416 1.095614 +127.054 0.497828 +128.0494 0.555719 +128.0618 0.580833 +129.01 1.602224 +129.0446 0.938699 +130.0399 2.178647 +130.0526 0.380743 +134.0602 0.115534 +135.9948 0.686648 +137.0025 0.157921 +137.0384 0.985207 +138.0104 2.251795 +138.0463 0.571515 +139.0056 4.71753 +139.0541 10.452257 +140.0493 3.67671 +140.0616 0.750558 +145.0648 0.148628 +146.0594 0.118833 +149.0157 0.112436 +149.0384 0.783906 +150.0104 0.519564 +150.0463 6.527072 +151.0183 0.862446 +151.0415 0.503566 +151.054 3.430822 +152.0496 0.683048 +152.0619 6.585592 +153.0449 0.180905 +153.0572 1.216007 +153.0697 0.507831 +154.0051 0.118964 +154.0399 0.166358 +155.0602 0.794664 +161.0384 0.657334 +162.0103 0.300956 +162.0334 0.112511 +162.0463 1.834289 +163.054 30.671691 +164.0008 2.161579 +164.05 3.581678 +164.0618 22.110812 +165.0697 39.203702 +166.065 1.137481 +167.0488 0.385416 +167.0727 0.14298 +168.0568 8.24612 +169.0646 9.056199 +170.0599 1.086382 +174.0463 1.214891 +175.0418 0.803064 +175.0539 1.083028 +176.0495 0.432866 +176.0619 4.785049 +177.0571 10.272545 +178.0649 8.105849 +178.0777 0.463645 +179.0602 4.578652 +179.0725 2.511406 +180.0557 0.30077 +180.0807 0.454569 +183.0802 0.100901 +188.0493 11.775341 +189.0445 0.274456 +189.0572 3.465444 +190.0649 31.524617 +191.0727 4.784003 +192.0677 0.550935 +192.0805 0.324491 +193.052 1.224862 +193.0647 1.350344 +194.0366 0.134132 +194.0598 1.701441 +196.0517 2.936281 +196.0758 0.831165 +198.023 0.129562 +199.0308 2.461485 +201.057 4.433144 +202.0526 0.299621 +202.0649 2.51247 +203.0602 1.848299 +203.0727 2.365648 +204.0556 1.476315 +204.068 1.647079 +204.08 0.748515 +205.0759 7.646765 +206.0837 0.182915 +207.0677 0.591627 +213.0339 0.773515 +215.0601 5.179065 +216.0681 2.474284 +217.0758 3.851278 +218.0837 3.536117 +219.0916 0.475064 +220.0755 0.992125 +221.0471 0.609749 +221.0709 0.108067 +224.0258 0.741834 +225.0347 0.177741 +229.0763 0.63017 +230.0712 1.526179 +231.079 1.219889 +232.0871 0.120667 +239.0368 1.23848 +240.0442 0.122349 +244.0865 0.137799 +252.0446 0.131145 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +53.0022 0.636368 +53.9974 0.160492 +56.0495 7.557733 +57.0573 1.41232 +58.0652 1.108484 +65.0386 0.915827 +67.0542 0.797766 +68.0495 4.58802 +68.9971 0.103329 +69.0573 0.167587 +70.0651 100 +71.0729 1.156665 +79.0542 0.157079 +81.0335 0.195745 +82.0651 4.231738 +83.0729 0.889801 +84.0808 1.693577 +86.06 0.678216 +93.0335 2.486455 +95.0492 0.195236 +96.0808 1.085935 +97.0886 1.38278 +103.0542 2.317846 +109.0285 2.215031 +109.0449 12.727084 +111.0441 0.691774 +115.0542 0.547624 +116.062 0.193827 +119.0492 0.18542 +121.0284 0.445742 +121.0448 0.541746 +122.0526 0.281336 +123.0441 2.73017 +123.0605 12.955994 +128.0621 0.471122 +133.0448 0.864808 +134.0529 0.330767 +135.0605 15.342649 +136.0684 3.903147 +137.0761 0.241151 +138.0312 0.160674 +138.0714 0.559357 +139.039 0.685211 +143.0856 0.530439 +146.0527 0.77741 +147.0441 0.246758 +147.0605 3.389444 +148.0559 0.327657 +148.0683 2.696562 +149.0762 1.535938 +150.0715 2.264426 +150.084 0.222268 +151.0391 9.752839 +160.0683 0.325581 +161.0762 6.811627 +163.0918 8.264569 +164.0871 2.042545 +175.0389 0.197669 +175.092 0.469325 +176.0468 0.17556 +176.0994 0.319464 +178.1027 3.728033 +190.1027 0.231688 +192.1183 11.908348 +330.1492 0.212706 + +# SampleName = 2-Phenylpiperidine-2-acetamide +# InChI = InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16) +# InChIKey = LJLMNWPXAYKPGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000010000000000001000000001001010100000001110000110100010000011100001110110001011010000011100101101101101011110011111000000000000000000000000000 +55.0543 0.24128 +56.0495 2.621017 +67.0542 0.264227 +84.0807 100 +91.0542 0.402943 +119.0491 0.169497 +136.0757 0.337672 +174.1278 0.128287 + +# SampleName = Oxolinic acid +# InChI = InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) +# InChIKey = KYGZCKSPAKDVKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015480000001844019 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.071 +# NumPeaks = 130 +# MolecularFingerPrint = 000000000000000000000000000100000000000000001000010000001000000000000001001100000010100010000001111110001000100111000001111001100000001111110011110101011111111111111000000000000000000000000000 +50.0151 17.714245 +51.023 11.540472 +52.0182 23.40427 +53.0022 10.169221 +53.0386 9.134769 +53.9975 0.234585 +54.0338 1.309591 +55.0179 2.267573 +56.0495 0.642849 +61.0073 1.781001 +62.0151 7.028186 +63.0229 28.067749 +64.0181 1.865024 +64.0308 1.360467 +65.0386 64.283575 +66.01 0.615605 +66.0339 0.80683 +66.0464 3.583302 +67.0179 0.298473 +67.0417 0.258797 +67.0542 0.257654 +68.0131 8.422567 +68.9971 2.132825 +74.0151 21.931168 +75.0103 12.609955 +75.0229 100 +76.0181 13.220759 +76.0307 15.260969 +77.0022 2.353778 +77.0385 26.719004 +78.0338 8.102461 +78.0464 1.871731 +79.0178 1.064045 +79.0417 0.285044 +79.0543 0.627948 +80.0131 1.757567 +80.0494 0.335159 +81.0335 2.37407 +86.0151 1.29612 +87.0229 20.067928 +88.0182 9.626721 +88.0307 3.788206 +89.0386 24.748996 +90.0339 2.033238 +90.0464 4.516931 +91.0179 0.90782 +91.0416 2.356298 +91.0542 13.246348 +92.0256 0.736976 +92.0495 1.019787 +93.0336 0.154565 +94.0414 1.474428 +95.0492 32.675801 +96.0444 12.491606 +99.0102 0.540882 +100.0182 2.228779 +101.026 22.121803 +102.0338 35.359784 +102.0464 6.713606 +103.0178 5.437162 +103.0417 4.932036 +103.0542 17.519628 +104.013 0.63608 +104.0495 11.431073 +105.0335 7.029543 +105.0447 23.243969 +106.0288 0.796866 +106.0417 0.209779 +108.0443 0.136324 +113.0385 1.078362 +114.0339 40.913334 +115.0417 3.334202 +115.0542 4.198077 +116.0495 6.714911 +117.0573 11.353641 +118.0287 1.678763 +118.0651 3.174704 +119.0128 8.361545 +119.0366 3.016538 +119.0495 0.577928 +120.0206 6.386042 +120.0444 2.341022 +121.0285 1.155689 +121.0398 0.15026 +127.0416 0.205457 +128.0131 0.698991 +128.0495 3.77771 +129.0209 0.708558 +129.0448 2.726347 +129.0573 0.874726 +130.0288 11.530722 +130.04 9.142796 +130.0651 9.417449 +131.0367 0.616805 +131.0729 0.64823 +132.0206 2.873011 +132.0444 9.397308 +133.0284 21.750287 +134.0601 0.719524 +135.0314 0.551154 +136.0394 0.183025 +139.0389 0.217425 +140.0495 0.553393 +141.0573 0.759372 +142.0288 2.873099 +142.0653 0.65955 +143.0366 0.270175 +144.0444 1.306908 +145.0284 0.179022 +146.0364 0.633481 +146.0602 1.108158 +148.0394 0.309172 +149.0346 1.27813 +151.0265 0.657259 +156.0082 0.322038 +157.0157 0.61036 +158.0237 2.352802 +158.0602 0.333708 +159.0317 0.33662 +160.0393 3.461956 +161.0473 0.213098 +164.0105 1.367884 +170.035 1.551369 +172.0393 14.153005 +173.0471 0.231705 +176.0337 0.17205 +186.0186 9.671006 +200.0345 0.151622 +214.0136 2.465055 +232.0238 0.190964 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0633 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +91.0538 0.18157 +105.0334 0.135837 +140.0259 1.251036 +165.0212 0.522578 +168.0208 0.179074 +193.016 0.243727 +208.0994 0.433373 +226.0412 0.180877 +243.0682 1.678845 +271.0628 100 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03064800000629475 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0942 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +64.0193 0.360868 +66.0098 17.901736 +68.0255 1.575381 +90.0349 0.397178 +100.0193 0.197989 +102.0349 52.688186 +113.0273 0.235891 +114.0351 0.225143 +115.0302 2.333325 +126.035 2.070119 +127.0302 25.897039 +139.0302 0.941076 +140.0257 0.637207 +141.0459 72.422255 +142.041 2.553279 +153.0332 0.399557 +180.044 0.278402 +188.0505 1.764172 +191.0616 1.019722 +213.046 1.087821 +214.0536 1.1283 +215.0616 100 +228.0696 0.177299 +239.0482 0.331129 +240.0569 50.604941 +242.0725 6.921569 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03638000001160435 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.044 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +50.0035 0.784344 +64.0192 0.53549 +91.0301 37.929672 +92.0506 4.97917 +127.0068 100 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036252000029435294 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0753 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +55.0301 1.524594 +102.0348 0.197852 +111.0005 0.439872 +116.0142 0.666208 +129.0456 0.105712 +131.0614 0.117831 +135.9958 1.721346 +145.0407 0.147834 +151.9907 2.126773 +154.9903 0.134548 +165.0224 0.449352 +179.9857 0.182609 +192.0332 1.735204 +193.0175 0.151815 +193.0771 0.641661 +217.0766 0.338801 +218.0849 0.507553 +221.0719 4.934271 +222.0792 0.759493 +224.0272 0.13325 +226.0426 0.912143 +227.038 0.480938 +238.0292 0.846046 +239.0383 0.221014 +240.046 1.401814 +241.03 2.046708 +249.0669 1.267309 +251.0383 0.772778 +253.0538 100 +254.0615 54.371872 +255.0329 2.877467 +255.069 1.055292 +267.0696 0.442181 +298.0747 0.567425 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036252000029435294 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0753 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +55.0301 4.367304 +102.0349 0.290924 +111.0007 0.363265 +116.0143 0.365837 +145.0406 1.77958 +151.9907 1.077885 +190.0661 4.794384 +191.0613 0.945721 +193.077 0.276374 +202.0535 0.481354 +215.0615 4.816919 +217.0769 26.668327 +218.0846 0.305676 +219.0561 0.608172 +221.0719 3.285155 +222.0789 0.266155 +224.0271 3.554085 +226.0428 11.088118 +227.0382 0.420448 +238.0302 100 +239.0382 4.751412 +240.0464 0.324083 +241.0301 0.27096 +249.0669 0.62333 +251.038 28.520723 +253.0536 97.973213 +255.0333 0.549838 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +50.0035 13.649937 +65.9985 0.525398 +68.9957 3.910446 +70.9939 1.957914 +73.0085 2.645491 +74.0036 0.928106 +75.024 0.470072 +85.0084 0.96026 +94.9937 0.45768 +96.0002 0.681023 +97.0083 100 +99.0114 0.631334 +99.0241 5.953664 +101.0396 15.839293 +105.0144 0.672123 +109.0083 6.986992 +109.9972 0.473715 +111.0113 0.82983 +114.0349 1.594226 +117.0146 35.132218 +122.0036 14.261817 +123.0115 2.705649 +129.0146 12.912725 +131.0377 0.450078 +135.0051 0.578353 +136.013 12.547091 +137.0208 8.014509 +138.035 0.426736 +142.0098 12.382671 +143.0176 6.566397 +145.0095 50.121338 +145.0269 3.114921 +149.0208 10.691789 +156.0193 37.666171 +161.0218 0.915072 +162.0161 16.627329 +163.0244 2.767753 +165.0157 41.94139 +169.027 16.044365 +180.0267 1.724487 +182.0222 39.247857 +183.0302 6.929711 +184.038 0.430703 +185.0219 61.59813 +189.0161 0.53601 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03064800000629475 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0942 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +66.0097 0.370947 +102.0349 6.979324 +127.0302 9.484771 +141.0459 0.234881 +142.0411 0.747098 +153.0459 0.546741 +156.0566 0.420793 +181.052 0.685016 +199.0626 2.145026 +203.0615 1.038277 +215.0616 0.360002 +217.0771 0.143854 +228.0695 0.444879 +229.0771 2.699332 +230.0729 0.244166 +242.0725 43.201867 +254.0721 0.322079 +255.0801 0.36914 +256.0879 2.047132 +257.0832 4.028693 +282.0789 0.140893 +283.0871 0.199287 +284.0942 100 + +# SampleName = Terbinafine +# InChI = InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +# InChIKey = DOMXUEMWDBAQBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02419999998437561 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.206 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010100000000110000001000001110001000000100100000010010000000000001001001100111001011010111101000000000000000000000000000 +50.0151 6.984628 +51.023 7.136475 +53.0022 1.664217 +53.0386 1.516425 +53.9974 0.410443 +55.0543 0.12689 +61.0073 1.744289 +62.0151 8.54359 +63.0229 32.786987 +65.0386 37.350625 +66.0464 0.234261 +74.0151 2.204574 +75.0229 3.112235 +76.0307 2.178055 +77.0385 3.047015 +78.0464 1.055291 +79.0178 0.259062 +79.0542 0.680674 +86.0151 0.798242 +87.023 2.736291 +88.0308 0.615838 +89.0386 52.542402 +90.0465 0.311504 +91.0543 14.942499 +94.0414 0.146012 +95.0491 3.348401 +102.0464 2.971971 +103.0541 0.123148 +105.0447 2.933746 +113.0386 2.016557 +114.0464 1.373657 +115.0542 100 +118.0414 0.134669 +126.0465 0.790285 +132.057 0.435891 +139.0543 8.78146 +140.0621 0.136162 +141.0697 0.656185 +176.0618 0.124272 + +# SampleName = Norclozapine +# InChI = InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 +# InChIKey = HESZUPIXRNZIOI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1215 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000101000010000000000010000001000010000000000010000000000001111110100111001100000011110111010001100000111110010011010111011000101101101101011010011101000000000000000000000000000 +192.0675 0.32942 +270.0786 0.19278 +313.1209 100 + +# SampleName = 3,4-Methylenedioxy-N-methylamphetamine (MDMA) +# InChI = InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 +# InChIKey = SHXWCVYOXRDMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.1176 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010000000001001000010011000101110110001011000000000000011000001000111111011111111111000000000000000000000000000 +50.015 0.546833 +51.0227 0.79539 +53.0385 4.274878 +55.0178 6.261531 +56.0494 0.206559 +58.0651 11.525155 +65.0385 4.20681 +67.0541 0.205077 +77.0384 12.970599 +79.0541 59.317806 +81.0334 0.604462 +89.0385 0.103926 +91.0542 1.52928 +93.0334 2.914498 +94.0412 0.112572 +95.0491 15.681528 +103.0541 34.990894 +104.0619 0.205019 +105.0447 9.205362 +105.0698 100 +107.049 0.517757 +111.044 0.843441 +115.0542 1.80695 +121.0283 2.02836 +122.0361 2.2919 +131.0491 0.353257 +133.0647 15.872656 +135.0439 55.511341 +147.0439 1.235056 +148.0517 1.201749 +163.0752 0.638879 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 1.748239 +63.9624 2.297245 +77.9654 1.431228 +78.9733 5.255051 +79.9812 14.82322 +80.9651 0.307272 +93.9604 3.709633 +106.0662 82.95732 +107.0502 2.01379 +122.0613 0.828422 +170.0282 100 +171.0123 2.510698 + +# SampleName = Benzyl-butyl-phthalate +# InChI = InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 +# InChIKey = IRIAEXORFWYRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03512000000682747 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1434 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001011000001000101010001111001001110101101111000000000000000000000000000 +51.0228 0.12445 +57.0698 0.371877 +63.0229 0.231616 +65.0385 9.851781 +91.0542 100 +93.0335 0.609629 +111.0439 0.318831 +121.0284 4.356903 +121.0396 1.734131 +149.0233 9.15414 + +# SampleName = Eseroline +# InChI = InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3 +# InChIKey = HKGWQUVGHPDEBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000001010000010110000001001000110001001001110110101110001110000001011101111001111011011110111111000000000000000000000000000 +55.0542 0.945096 +57.0699 0.938338 +58.0652 1.385783 +59.0492 1.194171 +60.0444 1.304293 +69.0699 0.368207 +71.0492 0.386928 +71.0855 0.775008 +74.0966 0.193564 +81.0698 0.671643 +83.0491 0.357295 +83.0854 0.267146 +85.0647 0.341728 +87.0441 0.89479 +89.0598 1.429281 +93.07 0.738667 +95.0491 0.665286 +95.0855 0.783066 +97.0649 0.236512 +99.0804 0.281161 +101.0597 1.43659 +105.0447 0.242368 +105.07 0.719997 +107.0856 0.687911 +109.065 0.224298 +109.1013 1.071235 +111.044 1.556322 +111.0805 0.183103 +113.0597 0.689313 +119.0857 1.203482 +121.0648 0.390132 +121.1013 1.381378 +123.0809 0.24357 +123.1168 0.344431 +132.102 1.004111 +134.0601 0.234509 +135.0805 0.30724 +135.1169 0.679602 +139.0182 0.319303 +145.1013 1.261746 +149.0963 0.188709 +151.0053 0.175244 +159.01 1.127848 +159.0802 0.234359 +159.1171 1.151274 +160.1242 0.160678 +161.0259 2.063884 +161.0961 0.241768 +161.1326 2.676662 +162.055 14.255974 +162.0914 100 +163.0753 0.249927 +163.112 0.339576 +173.0964 0.30749 +175.0055 0.630898 +175.0418 0.201923 +175.148 0.200472 +176.0707 1.524086 +176.107 13.003038 +177.0212 0.726954 +179.0493 0.306039 +186.0789 0.241367 +187.0056 1.110479 +188.0707 0.992949 +188.107 4.811624 +189.0209 0.292524 +190.0865 0.319253 +191.0005 1.023332 +191.0367 0.832671 +191.1431 0.6774 +201.0918 0.244921 +201.1019 0.985641 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +50.0151 0.151737 +51.0228 0.103983 +53.0023 0.241919 +62.0151 0.118136 +63.0229 1.13106 +65.0386 49.073675 +67.0542 0.207338 +89.0385 0.118382 +91.0542 100 +109.0649 2.164499 +119.0605 4.032489 + +# SampleName = Oxolinic acid +# InChI = InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) +# InChIKey = KYGZCKSPAKDVKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015480000001844019 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.071 +# NumPeaks = 158 +# MolecularFingerPrint = 000000000000000000000000000100000000000000001000010000001000000000000001001100000010100010000001111110001000100111000001111001100000001111110011110101011111111111111000000000000000000000000000 +50.0149 0.459975 +51.0228 0.62258 +52.0181 0.445394 +53.0021 0.678501 +53.0386 1.483162 +55.0179 1.206996 +62.0149 0.117085 +63.0227 0.673173 +65.0386 11.779194 +68.013 0.778908 +68.9971 0.844592 +74.0147 0.109572 +75.0228 1.587903 +76.0306 0.125771 +77.0385 3.537584 +78.0338 0.697205 +79.0542 1.367026 +80.0129 0.237718 +80.0494 0.263758 +81.0335 0.384673 +87.0228 0.476868 +89.0385 1.404984 +90.0337 0.455513 +91.0416 0.343301 +91.0542 5.028782 +92.0257 0.107539 +92.0494 0.485874 +93.0335 0.142927 +93.0699 0.143344 +95.0127 0.76125 +95.0491 4.150547 +96.0444 2.024261 +101.0259 0.61902 +102.0338 4.485265 +102.0464 0.404123 +103.0178 0.709032 +103.0416 0.929305 +103.0542 11.974748 +104.0494 11.586341 +105.0335 3.250155 +105.0447 3.130329 +105.0697 0.409706 +106.0288 1.128588 +106.0651 0.793693 +107.0127 0.278871 +107.0365 0.327968 +108.0445 0.120874 +109.0284 0.991901 +111.0439 0.121265 +114.0338 3.318001 +115.0416 0.278294 +115.0542 3.772813 +116.0495 1.250502 +117.0336 0.308006 +117.0573 4.714622 +118.0651 17.617262 +119.0365 0.308516 +119.0492 0.377719 +120.0206 1.249167 +120.0444 0.847377 +121.0283 2.332371 +121.0395 0.154687 +121.0521 0.310105 +125.0233 0.256009 +128.0495 1.029247 +129.0211 0.607681 +129.0575 0.568247 +130.0288 11.127286 +130.0652 46.305952 +131.0365 1.19168 +131.0491 0.775322 +131.073 2.040631 +132.0207 0.457114 +132.0444 6.923633 +132.0808 2.406314 +133.0284 19.059632 +134.0235 0.338224 +134.0601 0.254433 +136.0394 1.07035 +137.0233 0.807743 +139.039 1.105302 +140.0496 0.23971 +141.0573 0.427867 +142.0288 2.658318 +142.0652 4.583238 +143.0366 0.380896 +143.0493 0.268492 +143.0726 0.24986 +144.0446 0.793832 +144.0807 0.137255 +145.0285 0.28517 +145.0522 0.691924 +146.06 6.420626 +147.0317 0.553412 +148.0393 22.691156 +149.0234 0.287464 +149.0346 5.029133 +149.0472 0.283583 +156.0079 0.134247 +156.0444 0.250261 +157.0158 0.413441 +157.052 0.460635 +158.0237 19.678973 +158.0601 23.398274 +159.0315 1.447559 +159.0679 1.073068 +160.0393 100 +161.0231 0.314107 +161.047 0.378327 +161.0594 0.159557 +162.0187 0.29569 +163.0264 1.393799 +164.0342 0.498791 +167.0702 0.139421 +170.06 1.99465 +171.0317 0.154695 +172.0393 48.792374 +173.0472 14.857555 +174.0184 0.285155 +174.0554 0.637537 +176.0342 7.481638 +176.0705 1.296755 +177.0422 1.091953 +177.0657 0.713996 +185.0473 0.257398 +186.0186 13.431078 +186.055 3.70954 +187.0264 8.059373 +187.0627 5.183909 +188.0112 0.791549 +188.0342 15.54067 +188.0706 2.860016 +189.0419 0.150424 +190.0135 0.32135 +190.0498 0.371598 +198.0548 0.316389 +199.0266 0.136283 +200.0339 0.463724 +200.0706 3.890887 +201.042 2.476409 +203.0216 0.140889 +204.0295 0.476052 +204.0657 0.131935 +205.037 0.586595 +206.0444 0.122849 +214.0135 23.071718 +215.0213 15.299352 +216.0292 7.387429 +216.0655 3.625662 +228.0294 0.64671 +229.037 4.95786 +232.024 3.152575 +233.0319 9.37847 +234.0397 21.523414 +242.045 0.238391 +244.0605 4.163854 +247.0478 0.5234 +262.071 5.575782 + +# SampleName = Norfentanyl +# InChI = InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 +# InChIKey = PMCBDBWCQQBSRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1648 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010100110000110000010100010000011101001100110000011001101011000101101101101111010111111000000000000000000000000000 +51.0229 0.51519 +53.0022 0.687328 +53.0386 7.205195 +53.9974 0.123192 +54.0338 0.112774 +55.0542 100 +56.0494 40.425054 +57.0334 3.610044 +57.0699 0.623871 +65.0385 1.267751 +67.0417 0.375087 +67.0542 4.36217 +67.9893 0.179589 +68.0494 1.039463 +69.0572 1.365304 +77.0384 1.436666 +80.0495 0.199722 +82.065 2.087396 +84.0807 8.378507 +93.0575 0.530874 +94.0651 12.862148 +95.0491 3.060484 +105.0447 2.54104 +106.0653 0.12021 +117.0572 0.795332 +120.0811 0.211053 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03638000001160435 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.044 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +91.03 0.308222 +127.0068 100 +246.0438 0.902058 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 100 +63.9624 90.702431 +77.9655 15.874255 +78.9733 47.013679 +79.9574 7.1713 +79.9812 19.066991 +80.9651 3.028189 +93.9604 28.319196 +104.0502 0.536242 +106.0663 3.797594 +107.0503 0.90501 +122.0609 2.910632 + +# SampleName = Ecgonine-methyl-ester (EME) +# InChI = InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 +# InChIKey = QIQNNBXHAYSQRY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1281 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000011001001100010100111001111001000010100010011111010111111110111000000000000000000000000000 +82.0648 0.336827 +156.1019 0.153552 +168.1016 0.399331 +182.1174 11.70261 +200.1278 100 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046120000035898556 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1598 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +69.0697 0.160298 +71.0855 0.837426 +77.0386 0.103019 +92.049 0.140476 +93.0332 0.172745 +93.0573 0.244877 +94.065 0.883218 +97.0648 0.201337 +99.0804 0.133156 +120.0444 4.500171 +132.0444 0.326814 +146.0601 0.281988 +148.1121 0.150049 +160.1121 0.680707 +162.1278 0.854923 +172.1123 0.220219 +188.107 5.992581 +190.1227 6.576215 +200.1074 0.108032 +211.0867 5.564873 +216.1021 2.003989 +253.0968 0.395705 +263.1546 0.37939 +265.1698 0.2802 +281.1652 0.437561 +291.149 0.407902 +309.1597 100 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015747999952964165 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0898 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +57.0446 3.34696 +60.0443 0.931378 +104.0493 0.140681 +105.0334 0.430708 +165.0214 0.17157 +179.0369 0.282522 +180.0447 1.75622 +191.0246 0.102784 +206.0471 0.193522 +208.099 0.284533 +220.0992 0.483934 +226.041 0.254167 +227.0495 65.187916 +231.0682 2.262621 +240.0578 0.106556 +241.0525 32.675431 +242.0364 0.369395 +242.0605 0.853668 +243.0677 0.183416 +244.0526 0.267029 +253.0532 0.122361 +254.0601 0.168847 +255.0681 20.490953 +256.076 0.697003 +266.0603 8.741093 +267.0682 0.159976 +268.063 0.119347 +269.0475 2.390073 +269.0837 5.243134 +282.0791 20.049417 +283.0868 100 +300.0895 15.959614 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +50.0151 1.753271 +51.023 2.979819 +53.0022 3.041146 +53.9975 0.75528 +61.0072 0.261353 +62.0151 1.983196 +63.023 10.141574 +65.0386 100 +67.9893 0.71205 +78.0088 0.248126 +89.0386 0.57325 +90.0464 0.105132 +91.0543 17.224422 +93.0574 0.106261 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +50.0152 6.77168 +51.023 11.232225 +53.0022 8.171992 +53.9975 2.24522 +54.0101 0.433137 +61.0073 1.529033 +62.0151 8.851768 +63.023 22.65404 +64.0307 0.166902 +65.0386 100 +66.0464 0.182484 +67.9893 1.603559 +75.0228 0.248745 +78.0087 0.638399 +89.0387 1.533112 +91.0543 6.865243 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +50.0152 0.519858 +51.023 0.670944 +53.0022 1.006366 +53.9975 0.27183 +62.0151 0.426752 +63.023 4.850798 +64.0306 0.169613 +65.0386 100 +67.9893 0.413261 +89.0386 0.406844 +91.0543 50.571362 +93.0574 0.144768 +109.0649 0.237114 +119.0605 0.357058 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 35.181363 +63.9624 16.220904 +77.9655 11.026406 +78.9733 54.755719 +79.9574 4.752031 +79.9812 70.360162 +80.9651 4.612879 +93.9604 33.307932 +104.0503 0.484576 +106.0662 100 +107.0502 7.704804 +122.0611 10.491064 +170.0281 10.758254 +171.0124 0.573176 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 74.059771 +63.9624 100 +77.9655 7.962328 +78.9733 15.492528 +79.9573 3.580897 +79.9812 2.691813 +80.9652 0.759114 +93.9604 10.635953 +106.0661 0.719551 + +# SampleName = Tributylphosphine oxide +# InChI = InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = MNZAKDODWSQONA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028114000002688044 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1872 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000010000000000000001000000000101110100000100011001000001001000001110001010000100010000000000000000000000000000 +50.9995 0.153754 +53.0022 0.562897 +55.0542 3.502553 +56.9889 0.607584 +57.0699 10.09568 +59.0045 1.110958 +61.0202 6.807865 +62.9994 15.356039 +64.0072 7.741268 +64.9787 0.378826 +65.0151 0.150748 +67.9893 0.366119 +69.0699 0.27804 +73.0201 0.103749 +75.0358 0.83808 +77.0151 2.398711 +78.0229 89.614921 +78.9943 1.383542 +79.0308 0.54259 +83.0856 0.134123 +87.0358 1.73922 +89.0515 6.362491 +91.0308 2.895317 +92.0386 68.054862 +93.01 4.753582 +95.0256 3.858552 +103.0671 3.656778 +105.0464 5.208424 +106.0542 3.508127 +107.062 12.031764 +119.0621 1.550685 +120.0699 3.092032 +121.0413 0.39388 +121.0776 0.477771 +133.0777 8.213819 +134.0857 0.42975 +135.057 2.101112 +135.0933 2.281954 +145.1141 0.997837 +147.0933 9.963004 +149.0728 0.333485 +161.109 7.257911 +162.1167 0.133497 +163.1246 39.153064 +175.1247 6.33587 +177.1403 2.1635 +189.1402 0.264503 +191.1559 7.503662 +219.1873 100 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021720000006553164 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0812 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +50.0036 3.474085 +56.9805 3.931988 +57.9758 100 +64.0068 0.727603 +64.0193 1.103729 +65.0146 13.946725 +74.0038 9.090626 +76.0194 1.879758 +79.9728 1.150897 +80.9806 0.95241 +81.9758 23.341921 +83.9915 0.263875 +89.0147 3.73156 +90.0099 1.603702 +101.0147 0.963485 +105.9758 5.086282 +107.9916 0.679258 +108.9867 1.178072 +132.9867 1.166493 +135.0021 0.202639 +156.0206 0.786187 +159.9977 3.33696 + +# SampleName = Eseroline +# InChI = InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3 +# InChIKey = HKGWQUVGHPDEBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000001010000010110000001001000110001001001110110101110001110000001011101111001111011011110111111000000000000000000000000000 +50.0151 18.290004 +51.023 62.796528 +52.0308 2.399786 +53.0022 17.180459 +53.0386 28.233915 +55.0178 5.658858 +55.0542 5.468101 +63.0229 12.001995 +65.0386 78.863066 +66.0464 5.263342 +67.0416 2.300032 +67.0542 1.88439 +68.0131 5.350408 +75.0228 7.051916 +77.0386 23.230896 +78.0338 2.453601 +78.0464 16.274796 +79.0542 19.333047 +80.0494 2.998749 +81.0335 2.688111 +81.0573 1.734759 +89.0386 33.420691 +90.0465 11.882553 +91.0543 100 +92.0494 1.450372 +93.0696 1.345806 +95.0492 59.970599 +96.0444 5.853554 +97.0077 13.303174 +102.0465 11.027642 +103.0542 16.789318 +104.0495 9.953536 +105.0448 38.634594 +105.0698 8.042457 +106.065 1.499812 +115.0543 51.024667 +116.0494 2.952809 +116.0622 2.450539 +117.0573 55.437912 +118.0651 24.027179 +127.0542 2.418162 +128.0494 5.251092 +128.0621 25.897131 +129.0699 2.877556 +130.0653 6.271821 +131.0731 1.568502 +132.0443 1.758385 +133.0522 1.799074 +134.0602 1.630192 +141.0701 1.516438 +143.0728 1.670444 +144.0445 1.734759 +145.0522 1.81045 +145.0649 2.182778 +146.0601 25.583868 +155.0603 5.4436 +160.0756 2.400224 + +# SampleName = Norclozapine +# InChI = InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 +# InChIKey = HESZUPIXRNZIOI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1215 +# NumPeaks = 132 +# MolecularFingerPrint = 000000000000000000101000010000000000010000001000010000000000010000000000001111110100111001100000011110111010001100000111110010011010111011000101101101101011010011101000000000000000000000000000 +53.0385 0.253418 +55.0415 0.122133 +56.0494 0.81859 +62.0148 0.371112 +63.0228 3.323242 +64.0181 2.22595 +65.0385 1.101615 +66.0463 0.433215 +68.0494 0.372952 +70.065 1.690745 +71.0603 1.035664 +72.9839 3.835533 +73.9791 0.258366 +75.0227 0.251408 +77.0384 0.22521 +81.0334 0.108101 +88.018 0.537149 +88.0307 0.241028 +89.0384 0.736004 +90.0338 5.846775 +90.0463 0.968382 +91.0416 0.121212 +92.0494 0.245497 +95.049 0.325703 +96.9839 1.343238 +97.979 0.507288 +98.9995 3.007418 +104.0493 0.241685 +105.0446 0.26577 +113.0384 0.472952 +114.0337 0.362945 +114.0463 5.361129 +115.0413 0.43612 +115.0541 0.359781 +116.0493 0.267736 +117.0572 0.70336 +118.0413 0.30828 +123.9948 6.607031 +126.0463 0.116215 +127.0182 0.268042 +128.0494 0.828908 +128.0619 0.69897 +129.0446 0.2239 +129.057 0.108796 +130.0399 0.338903 +131.0491 0.118192 +132.0569 0.93224 +137.0385 2.430168 +138.0344 0.908869 +138.0463 15.952506 +139.0417 0.613216 +139.0541 2.625725 +140.0493 4.821889 +141.0335 0.215043 +141.0451 0.199594 +141.0572 0.979538 +142.0053 0.107495 +142.0414 0.868599 +142.0524 0.68538 +146.0598 0.298614 +149.0151 0.129362 +152.0495 0.314019 +152.062 0.222526 +153.0446 0.439403 +154.0649 0.223382 +155.049 1.052653 +156.0568 2.775126 +157.052 0.674088 +159.0554 0.103078 +163.0414 0.513442 +164.0493 88.112681 +165.0454 6.648463 +165.0571 37.355188 +166.0525 2.261528 +166.0649 3.221325 +167.0603 0.228094 +167.0726 0.638432 +168.0682 0.121124 +169.052 2.361454 +170.036 0.827312 +170.0601 0.277862 +173.015 1.33253 +174.0104 1.215328 +177.0569 0.443356 +178.065 0.826715 +179.0603 0.728544 +179.0724 0.570413 +180.0678 0.454553 +180.0806 0.325978 +181.0757 0.390271 +182.0602 0.231644 +183.056 0.900933 +183.0677 10.153358 +189.0445 0.642968 +190.0524 1.208453 +190.0649 0.889221 +191.0602 62.317107 +192.068 100 +193.0758 0.940518 +194.0835 0.285914 +199.018 0.281957 +200.026 1.221698 +201.021 0.111583 +201.0339 0.51843 +204.0685 0.23545 +205.0757 1.175439 +206.0838 0.578055 +207.0786 0.114535 +207.0913 0.405536 +208.0631 0.393681 +209.0709 1.579222 +213.0339 0.32801 +215.0369 0.474024 +216.0676 0.533466 +217.0758 1.156277 +218.0718 0.198223 +218.0836 1.607333 +219.0789 0.390428 +220.0867 0.355916 +223.0865 0.228217 +225.0207 0.2167 +226.029 6.142453 +227.0368 0.222211 +228.0444 0.211818 +232.0872 0.326676 +233.0946 0.392849 +239.0366 0.434878 +240.0448 0.250176 +244.0868 0.111313 +252.0446 0.269512 +253.0523 0.242958 +254.0477 0.350726 + +# SampleName = Norclozapine +# InChI = InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 +# InChIKey = HESZUPIXRNZIOI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1215 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000101000010000000000010000001000010000000000010000000000001111110100111001100000011110111010001100000111110010011010111011000101101101101011010011101000000000000000000000000000 +56.0494 0.421499 +63.0228 0.475959 +64.0181 0.204024 +65.0385 0.172336 +68.0494 0.257067 +70.065 3.18063 +71.0603 0.704814 +72.9839 0.223051 +81.0333 0.119541 +85.076 0.133948 +87.0915 0.119057 +90.0338 3.00763 +96.9839 0.14864 +98.9995 0.676525 +114.0462 0.125841 +123.9948 3.406904 +126.0105 0.101066 +127.018 0.116835 +132.0678 0.139716 +138.0463 0.400446 +140.0494 0.23109 +164.0493 4.501221 +165.0572 4.171345 +166.053 0.14628 +166.0653 0.272929 +167.0729 0.156086 +169.0521 0.198371 +173.0153 0.211412 +174.0103 0.106915 +179.0727 0.112338 +181.0757 0.219129 +183.0678 1.590416 +190.065 0.113635 +191.0602 5.173247 +192.0679 100 +193.0761 0.347013 +194.0836 0.677185 +200.0259 2.096211 +201.0341 0.299729 +205.0758 0.444135 +206.0835 0.342038 +207.0916 0.354896 +208.0994 0.335288 +209.0708 1.11499 +209.0945 0.155292 +213.0336 0.177994 +214.0412 0.137892 +215.0368 0.435963 +217.0762 0.355766 +218.0836 1.509641 +219.0665 0.364725 +219.0916 0.205368 +220.0868 0.61567 +226.029 6.782127 +227.0368 1.510121 +228.0446 0.651362 +229.0525 0.128071 +233.0942 0.228474 +234.1023 0.729496 +239.0368 0.32858 +240.0444 0.334735 +241.0397 0.104001 +241.0528 0.1518 +246.1025 0.142836 +252.0444 0.197688 +253.0399 0.340584 +253.0525 0.784091 +254.0477 0.502423 +255.0555 0.165672 +268.0634 0.268934 +270.0789 0.935236 +280.0634 0.243284 +294.0785 0.145389 + +# SampleName = Norclozapine +# InChI = InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 +# InChIKey = HESZUPIXRNZIOI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1215 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000101000010000000000010000001000010000000000010000000000001111110100111001100000011110111010001100000111110010011010111011000101101101101011010011101000000000000000000000000000 +70.065 2.868432 +71.0602 0.135346 +227.0369 1.018813 +229.0522 0.139906 +244.0634 4.09406 +253.0525 5.959308 +270.079 16.957008 +296.0946 2.327036 +311.1048 0.209887 +313.1209 100 + +# SampleName = Norclozapine +# InChI = InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 +# InChIKey = HESZUPIXRNZIOI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1215 +# NumPeaks = 128 +# MolecularFingerPrint = 000000000000000000101000010000000000010000001000010000000000010000000000001111110100111001100000011110111010001100000111110010011010111011000101101101101011010011101000000000000000000000000000 +50.015 0.187619 +51.0228 0.276549 +52.0181 0.196104 +53.0022 0.166255 +55.0416 0.173348 +56.0494 0.354724 +61.0072 0.319288 +62.015 1.125544 +63.0228 4.003579 +64.0181 2.521791 +64.0306 0.243271 +65.0385 1.15203 +66.0463 0.311006 +70.065 0.189647 +71.0602 0.34743 +72.9839 5.275345 +73.9791 0.464803 +74.0148 0.286186 +75.0228 1.147149 +76.018 0.249001 +76.0305 0.136256 +77.0384 0.3514 +78.0337 0.143843 +80.0494 0.162795 +86.0149 0.635058 +87.0102 0.141424 +87.0228 1.087273 +88.0181 0.779122 +88.0306 2.660751 +89.0385 2.391283 +90.0337 1.575383 +90.0463 1.509334 +91.0416 0.174568 +95.049 0.530917 +96.9839 0.755032 +97.9791 0.591386 +98.015 0.316273 +98.9995 1.467264 +99.0228 0.227045 +100.018 0.243664 +102.0337 0.275356 +102.0461 0.145156 +104.0493 0.186022 +105.0446 0.347106 +110.0149 0.18035 +111.0228 0.432656 +112.018 0.279635 +112.0306 0.771566 +113.0384 2.785871 +114.0337 2.703531 +114.0463 4.25021 +115.0415 1.144913 +115.0541 0.857132 +116.0494 0.635515 +117.0572 0.531408 +118.0412 0.403096 +123.9948 1.10047 +125.0385 0.210662 +126.0336 0.211986 +126.0464 0.436339 +127.0416 0.281815 +128.0493 0.724303 +128.062 0.33851 +129.0445 0.462435 +130.0399 0.515176 +132.057 0.905945 +137.0385 13.693994 +138.0338 4.803678 +138.0463 13.789976 +139.0416 1.427422 +139.054 4.50119 +140.0493 9.386004 +141.0333 0.236317 +141.0445 0.691428 +141.0572 0.356079 +142.0412 0.992086 +142.0525 0.618454 +143.0365 0.221554 +146.0599 0.208215 +146.9995 0.165743 +149.0153 0.166514 +150.0465 0.232016 +151.0416 0.328739 +152.0496 0.300739 +153.0446 0.491461 +153.0572 0.206744 +154.0401 0.422172 +154.065 0.196016 +155.0491 0.41592 +156.0568 2.450206 +157.0521 1.682155 +159.0553 0.638582 +162.034 0.34869 +163.0415 1.198666 +163.054 0.209001 +164.0493 100 +165.0447 12.25415 +165.057 6.41548 +166.0526 1.038482 +166.0649 1.635459 +167.0725 0.177657 +169.052 0.376175 +170.036 1.175029 +173.0151 0.43262 +174.0106 0.573398 +177.0571 0.494964 +178.065 0.610364 +179.0603 0.59169 +179.0727 0.156769 +180.0805 0.158455 +181.0757 0.146416 +182.0598 0.392693 +183.0552 1.780741 +183.0676 1.273191 +189.0446 1.058775 +190.0523 1.740762 +190.065 0.399055 +191.0602 19.840713 +192.0679 5.843245 +193.076 0.151367 +198.0101 0.149187 +203.0603 0.141175 +204.0682 0.175267 +205.0756 0.580663 +209.0708 0.500321 +216.0681 0.380933 +217.0754 0.270229 +226.0295 0.298818 + +# SampleName = Oxolinic acid +# InChI = InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) +# InChIKey = KYGZCKSPAKDVKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015480000001844019 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.071 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000100000000000000001000010000001000000000000001001100000010100010000001111110001000100111000001111001100000001111110011110101011111111111111000000000000000000000000000 +118.0651 0.155389 +146.06 0.212487 +148.0392 0.3104 +158.0601 0.427036 +160.039 0.122221 +172.0391 0.18133 +176.0707 0.216542 +186.0547 0.109683 +188.0345 0.110923 +188.0705 0.256442 +200.0705 0.530837 +201.0421 0.134326 +215.0206 0.310778 +216.0292 1.142974 +216.0655 1.310066 +229.0374 0.112032 +234.0398 2.293536 +244.0605 49.65337 +262.0709 100 + +# SampleName = Uniconazole +# InChI = InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3 +# InChIKey = YNWVFADWVLCOPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015875999963554932 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.1211 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000011000000011110110010001000000111101000100010000100000001110111000000010010101101000111010001110111111000000000000000000000000000 +53.0023 0.175344 +53.0386 0.146438 +55.0543 0.207296 +57.0699 1.222353 +59.0492 0.225245 +63.023 0.118798 +69.0699 1.307371 +70.04 100 +75.0229 0.376214 +77.0385 0.325594 +86.9996 0.168055 +87.0805 0.177187 +89.0386 1.761105 +90.0464 0.366812 +91.0543 0.466231 +95.0492 0.299036 +98.9996 0.644963 +102.0464 0.923201 +103.0542 1.243327 +104.0621 0.112457 +105.0448 0.247968 +110.9995 0.212431 +115.0543 1.1828 +116.0621 0.442014 +117.0699 0.186854 +125.0153 10.243526 +127.054 0.203899 +128.0495 0.157025 +128.062 1.391553 +129.0101 0.775267 +129.0448 0.391138 +129.0573 0.149788 +129.0699 0.797592 +130.0778 0.269669 +131.0491 0.450203 +132.0569 0.319675 +137.0153 0.390809 +138.9946 0.863901 +139.0058 2.039855 +139.031 0.153849 +141.0699 1.695004 +142.0778 1.178544 +145.0648 0.379991 +149.0153 0.632344 +153.0699 0.555245 +154.0778 0.397067 +155.0604 0.822323 +155.0855 3.523567 +156.068 0.228711 +157.0635 0.262683 +158.0725 0.134566 +162.0229 0.202919 +164.0262 0.14338 +169.076 0.16017 +169.101 0.133268 +175.0309 0.397264 +183.079 0.270965 +230.0479 0.104202 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04365200004485814 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.1555 +# NumPeaks = 273 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +53.0022 0.276183 +53.0386 0.133486 +55.0179 2.958154 +55.0542 0.29789 +56.0495 0.873351 +58.0652 19.07328 +67.0179 0.154837 +68.0495 1.236162 +68.997 1.03616 +69.0335 0.704125 +70.0651 4.762583 +71.0127 1.128535 +71.0366 0.806824 +72.0444 1.156317 +72.0807 0.295893 +73.0284 0.10552 +74.06 0.371491 +79.0178 0.654084 +80.0495 0.345733 +81.0335 0.71586 +82.0651 1.075267 +83.0127 6.440015 +84.0444 2.214083 +86.06 8.390554 +94.0652 0.101425 +95.0127 0.88486 +97.0285 1.28314 +97.0523 0.123846 +98.0601 49.314876 +99.0077 0.864828 +100.0757 0.799964 +101.0234 0.149214 +102.0552 0.11885 +107.0128 1.673849 +107.0489 0.100745 +108.0446 0.167138 +109.0285 3.180232 +110.06 0.57645 +111.0077 0.17393 +112.0756 0.113363 +114.055 0.277256 +115.0542 1.425971 +117.0698 0.921831 +121.0286 0.278888 +121.0652 0.165564 +122.0602 0.484455 +123.0077 2.686751 +124.0394 0.432406 +124.0757 1.044458 +125.0234 1.670677 +126.055 5.430955 +127.039 0.567853 +127.0541 1.529957 +128.0618 0.312884 +128.0707 1.599571 +129.0699 2.315492 +134.0601 0.314496 +135.0077 1.21353 +137.0234 3.484392 +138.0552 0.154953 +139.0264 0.663672 +140.0708 0.298935 +141.0183 0.987463 +141.0699 0.289485 +145.0649 12.616021 +147.044 0.165218 +147.0804 0.159579 +150.0551 0.541255 +151.0027 1.549917 +151.0631 0.104149 +152.0341 0.501737 +152.0707 3.079905 +153.0183 4.301034 +154.0499 7.617175 +155.0339 0.424403 +155.0492 1.523515 +155.0602 1.024817 +155.0855 0.277265 +156.0656 0.592221 +157.037 0.411619 +157.065 1.743222 +159.0445 0.126168 +159.0805 1.336736 +162.0551 0.128224 +163.0027 0.330857 +163.039 0.575226 +165.0185 0.458439 +165.07 0.958521 +166.9976 0.167759 +167.0857 0.431951 +168.0573 0.136014 +169.0132 1.347539 +169.0649 0.638001 +170.0812 0.128404 +171.0806 0.727092 +172.0605 2.492532 +173.0599 3.445968 +174.0676 2.100844 +175.0754 1.987918 +177.0699 0.37179 +178.0502 0.551784 +178.078 0.167404 +178.9977 0.71397 +179.0855 0.598476 +180.0655 3.558953 +181.0133 0.883171 +181.0367 0.130877 +181.0644 0.73926 +183.0553 0.590774 +183.0808 1.169253 +184.0519 0.687107 +185.0599 4.537704 +186.0312 0.124419 +186.0678 0.706502 +187.0391 0.384382 +187.0754 5.261186 +189.0703 0.255181 +190.0778 0.124101 +191.0855 0.138478 +193.0647 0.52572 +194.045 0.104895 +195.0805 2.785924 +196.052 0.148857 +196.0609 0.326194 +197.0598 1.462035 +198.0677 0.228324 +198.076 1.212896 +199.0394 0.130837 +199.0753 1.553633 +200.0471 0.801528 +201.0547 100 +203.0705 0.382174 +205.0648 0.353334 +206.0447 0.278772 +207.0808 1.528905 +208.0606 2.197649 +209.0595 0.570938 +210.0678 0.565337 +211.0392 0.877684 +211.0755 12.244671 +212.0469 4.083687 +213.0548 25.994653 +214.0625 0.876197 +215.0703 0.317088 +217.0134 0.650843 +217.0496 0.153856 +217.0649 0.294529 +218.0577 0.136341 +219.0656 0.357498 +219.0803 0.45192 +220.052 0.260503 +221.0597 1.265425 +222.0673 0.21121 +223.0755 4.298763 +224.0464 0.95482 +225.0547 1.450473 +225.0914 0.487533 +226.0621 0.70553 +226.0718 0.540833 +227.0337 0.730523 +227.0704 3.254667 +229.0498 1.601592 +229.0861 0.438483 +231.0651 0.585007 +233.0599 0.53133 +234.0675 0.310017 +235.0754 4.610006 +236.0468 0.426048 +237.0548 2.810113 +237.0911 0.395788 +238.0629 0.778177 +239.0704 13.977996 +240.0418 5.549051 +241.0496 2.078192 +241.086 0.417431 +242.0574 5.232496 +243.0656 0.443091 +245.0603 0.351924 +247.0756 0.460559 +249.0547 1.370509 +250.0626 0.985531 +251.0704 5.913612 +252.0419 3.582936 +253.0497 2.118046 +253.0854 0.60206 +254.0575 7.964233 +255.0289 2.02593 +255.0654 3.625587 +256.0362 0.109902 +256.0729 0.291034 +257.0444 1.687466 +257.0809 2.839878 +258.0525 8.278366 +259.0605 1.036474 +261.0545 1.63309 +262.0619 0.291192 +263.0704 5.043421 +264.0418 0.846946 +264.0787 0.250528 +265.0497 2.119104 +265.086 0.32603 +266.0576 2.165951 +266.1176 0.122571 +267.0653 7.106246 +268.0368 51.354498 +269.0449 0.163305 +269.0811 0.796759 +270.0524 3.705207 +271.0602 0.733286 +273.0756 1.362961 +275.0701 0.32146 +276.0414 0.124908 +277.0502 0.518882 +278.0576 0.45758 +279.0653 10.292431 +280.0364 0.296064 +281.0449 1.096057 +281.081 0.660484 +282.0522 0.160662 +282.0761 0.10371 +283.0602 52.61697 +285.0759 3.113142 +286.0476 0.812595 +289.0497 1.667565 +290.0576 0.134093 +291.0653 2.990241 +292.0368 2.124602 +293.045 0.395293 +293.0812 0.526275 +294.0523 4.637517 +295.0603 0.85661 +296.0921 0.114251 +297.0757 0.321447 +297.0997 4.047252 +301.0707 3.416332 +303.0291 0.165721 +304.036 0.14167 +305.0443 0.412702 +306.0523 0.381599 +306.1133 0.306698 +307.0603 4.932041 +308.067 0.568525 +309.0757 1.034486 +310.0458 0.278019 +311.0547 0.109805 +312.1228 1.354642 +315.0867 0.576714 +317.0446 0.837412 +319.0602 1.564579 +320.0319 1.59677 +321.0394 0.960071 +322.0473 12.290972 +323.0546 0.162217 +325.0711 0.150154 +334.0468 0.167215 +334.1074 0.149358 +335.0551 2.738271 +337.0709 2.850957 +338.0416 0.1196 +345.0392 0.257184 +347.0551 0.272449 +347.0783 0.450688 +348.0268 0.46019 +348.0862 0.152199 +350.0422 40.730366 +352.0822 0.105918 +353.0648 0.148718 +361.0571 0.125446 +362.1026 0.115766 +363.0498 0.755684 +365.0657 3.454966 +375.0724 0.139087 +376.0819 1.698243 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034736000003476875 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0495 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +50.0151 18.573466 +51.0229 23.82164 +53.0021 8.756173 +53.0385 8.160214 +54.0463 3.911042 +55.0177 0.651586 +61.0071 0.151732 +62.015 1.622348 +63.0228 42.966746 +64.0307 29.06062 +65.0385 100 +66.0099 0.166013 +66.0463 0.324233 +67.0541 0.179244 +67.9891 1.485134 +68.9969 0.171273 +74.0149 0.342388 +75.0228 0.923234 +77.0384 25.671461 +79.0178 0.109987 +79.0541 0.48748 +80.0255 0.393394 +81.0334 2.421313 +82.0412 0.126368 +91.0541 0.153392 +92.0255 62.051107 +92.0367 5.240536 +93.0334 0.43254 +94.0411 0.621563 +95.049 26.306947 +98.0361 0.108111 +105.0446 18.235107 +106.0416 0.151489 +109.0645 0.157645 +111.0439 0.618602 +119.0127 0.133568 +121.0282 0.371971 +121.0394 1.314766 + +# SampleName = Eseroline +# InChI = InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3 +# InChIKey = HKGWQUVGHPDEBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1492 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000001010000010110000001001000110001001001110110101110001110000001011101111001111011011110111111000000000000000000000000000 +50.0151 5.917554 +51.023 24.197259 +52.0308 1.04569 +53.0022 10.557384 +53.0386 27.585396 +55.0178 3.450554 +55.0543 10.391126 +63.0229 4.61268 +65.0386 41.509085 +66.0465 2.508425 +67.0416 1.229022 +67.0542 5.506107 +68.0131 1.451259 +75.0229 1.720519 +77.0385 15.613419 +78.0339 1.639909 +78.0464 10.150136 +79.0542 30.345447 +80.0494 5.845061 +81.0334 1.794971 +81.0573 1.283881 +81.0697 0.968439 +89.0387 11.129771 +90.0466 1.463294 +91.0543 100 +92.0495 0.972917 +93.0701 1.801129 +94.0654 1.181719 +95.0492 51.621995 +96.0444 1.921484 +97.0076 8.764373 +102.0466 1.68917 +103.0542 20.710879 +104.0495 9.117881 +105.0448 34.482585 +105.0699 12.294976 +106.0652 7.803211 +107.0491 3.452233 +115.0543 41.291327 +116.0496 3.830092 +116.0622 3.907343 +117.0574 33.454808 +117.0699 6.952048 +118.0652 36.18547 +119.0491 1.042891 +127.0542 1.34126 +128.0495 4.687133 +128.0621 22.393892 +129.0699 8.361323 +130.0651 6.450755 +131.0492 4.621077 +131.0732 1.42103 +131.0854 0.955284 +132.0445 1.956751 +132.0809 5.55173 +133.0521 3.651519 +134.0599 5.209418 +141.07 2.051635 +143.0731 1.435865 +144.0442 1.377087 +144.0809 3.918539 +145.0524 4.428509 +145.0649 2.072347 +146.0601 66.589695 +147.0678 6.311927 +153.0703 1.20607 +154.0655 1.354975 +155.0603 4.133499 +159.0682 3.383938 +160.0758 20.750344 +172.0756 1.956191 + +# SampleName = Norfentanyl +# InChI = InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 +# InChIKey = PMCBDBWCQQBSRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1648 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010100110000110000010100010000011101001100110000011001101011000101101101101111010111111000000000000000000000000000 +53.0386 0.111088 +55.0542 4.915873 +56.0494 10.958595 +57.0334 2.599955 +57.0698 0.25208 +67.0541 1.278263 +82.065 0.724566 +84.0806 100 +94.065 0.617467 +120.0807 0.12806 +132.0806 0.602932 +150.0912 7.25885 +177.1384 4.497906 +216.1381 0.697412 +233.1646 7.563036 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004348000004483765 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1409 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +142.0145 2.109737 +151.0273 0.421458 +163.0402 0.17443 +168.0302 0.770382 +169.0619 0.115221 +180.03 0.345318 +181.0379 0.259009 +182.0823 0.169816 +195.0773 0.642913 +196.025 0.608622 +201.0556 1.767688 +203.0715 0.407266 +207.0774 0.405122 +211.0726 0.29794 +213.0879 0.588613 +225.0881 0.96758 +227.071 0.222624 +245.0453 0.915912 +247.061 0.677209 +271.0612 0.485383 +285.076 0.120143 +289.0716 2.515768 +295.0932 0.126277 +309.0769 0.393723 +310.1446 0.16038 +314.1033 0.377017 +327.0876 0.236968 +334.0722 0.10713 +335.0564 0.138741 +336.1246 0.119128 +352.0828 0.556151 +353.0668 0.328381 +353.0905 1.347426 +354.1346 0.801368 +356.1138 0.220225 +370.0932 1.712946 +371.1007 2.745958 +372.1448 0.859112 +374.1244 11.712881 +378.062 0.126657 +379.1293 0.470608 +380.1136 0.499579 +387.1565 0.130755 +396.0725 0.452269 +397.0549 0.11884 +397.1405 1.751506 +398.1242 1.478347 +413.1347 0.100989 +414.0824 0.304727 +415.1508 6.669751 +416.1349 12.188509 +423.1201 0.107855 +424.1029 0.1918 +441.1304 1.128222 +442.1143 24.643735 +459.1409 100 +460.1245 1.688115 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004348000004483765 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1409 +# NumPeaks = 242 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +51.0239 0.422868 +53.0032 0.514288 +55.0189 7.206594 +57.0346 1.456588 +59.0138 1.784324 +63.024 8.339607 +64.0193 0.388317 +65.0033 7.571551 +65.0397 6.045274 +65.9985 15.020586 +67.0189 4.496873 +68.0142 0.708634 +68.9982 31.383901 +69.0346 9.923304 +71.0139 3.437966 +72.9934 0.368549 +75.0241 1.362674 +76.0194 0.493048 +78.035 1.41497 +79.0189 8.821819 +80.0267 0.599133 +81.0345 4.166074 +82.0059 1.381519 +82.0299 0.453374 +83.0138 10.735078 +84.009 12.429827 +85.0295 1.711082 +87.0087 3.950036 +89.0397 3.290185 +90.0349 4.119706 +91.0189 14.344697 +91.0553 1.308591 +92.0141 0.553786 +92.0267 2.64388 +93.0345 31.096859 +94.0298 0.493755 +95.0138 18.39646 +95.0502 1.736425 +96.0091 9.814275 +96.0455 1.242082 +96.9931 11.067683 +97.0294 7.645638 +99.0089 2.237875 +99.045 0.649486 +101.0396 1.32088 +103.0554 0.517645 +105.0344 1.623253 +107.0139 2.889285 +107.0502 1.824705 +108.0217 19.959957 +109.0295 17.749506 +110.0248 0.619196 +110.061 0.49344 +111.0087 3.962266 +115.0554 1.128596 +117.0346 22.216952 +118.0298 1.225611 +119.0136 2.153345 +119.0502 4.395597 +120.0091 1.681871 +121.0295 7.331309 +122.0248 2.674661 +122.0372 0.620491 +123.0088 11.561516 +124.0165 7.231192 +124.0402 1.14485 +124.9878 1.096833 +125.0244 4.120805 +126.0198 0.304788 +126.0561 3.329506 +129.0708 1.373726 +130.0423 5.348909 +131.0136 0.730483 +131.0502 4.546578 +132.0213 0.628422 +133.0164 0.445306 +133.0295 2.450987 +133.066 0.429895 +134.0247 11.889665 +134.0373 1.874351 +135.0452 100 +136.0165 0.415663 +136.0406 0.404611 +137.0243 3.718039 +137.048 0.662364 +138.0198 0.490378 +138.0323 0.595481 +139.0149 14.06747 +141.0346 0.600154 +142.9984 2.061296 +143.0502 13.024445 +144.058 28.123672 +145.0294 9.171051 +145.0658 2.039407 +146.0375 1.270802 +147.0202 0.715583 +147.0322 0.393127 +147.0452 2.501949 +148.0042 3.320476 +148.0405 0.497681 +149.0117 3.181705 +149.0243 0.756925 +149.0356 0.633958 +149.9958 1.447558 +150.0197 5.8546 +151.0038 1.338037 +151.0273 2.510959 +152.0353 1.333188 +152.0632 0.352491 +154.0423 0.478168 +155.0501 3.675774 +156.0582 1.425041 +157.0295 0.4116 +157.0659 5.63815 +158.0373 20.237085 +159.0451 17.274833 +160.0407 0.566232 +161.0245 29.608646 +161.0606 1.517149 +162.0196 10.751176 +163.0037 0.516369 +163.0152 1.109495 +163.0277 3.283197 +163.0399 2.293175 +163.0555 0.342087 +164.0115 1.261124 +164.0355 0.410068 +165.0708 1.132895 +167.0503 4.502173 +168.058 1.546948 +169.0659 11.392632 +170.0372 0.492655 +171.0452 35.640099 +172.053 39.3602 +173.0243 12.958976 +173.0607 63.232895 +174.0322 20.079685 +175.0399 7.131624 +177.0303 3.854689 +178.0146 1.333875 +179.0503 1.597282 +180.0579 4.668957 +181.0659 6.51341 +182.0375 4.232701 +183.045 8.538291 +183.0813 6.650217 +184.0531 1.283503 +185.024 3.2607 +185.0607 7.348977 +186.0322 1.255372 +186.0684 0.507182 +187.04 33.761842 +188.0479 2.943387 +189.0191 0.743871 +189.0557 2.064476 +190.0519 0.340634 +191.0504 3.718569 +193.0652 3.241187 +195.0451 9.878801 +195.0814 2.147455 +196.0529 13.6426 +197.0608 18.841177 +198.032 0.563915 +199.0402 2.54551 +199.0764 6.299591 +200.0475 0.514249 +201.0557 16.798942 +202.0269 1.512594 +203.035 5.563455 +204.0426 0.421101 +204.0579 1.631027 +205.0656 1.425139 +206.0225 0.406142 +207.0449 3.33834 +207.0817 0.618587 +208.0529 6.870711 +209.0608 23.171658 +210.0321 3.70897 +210.0687 1.95739 +211.0401 13.275641 +211.0763 5.031302 +212.0475 1.404075 +213.019 0.527657 +213.0556 3.774694 +215.0714 0.303316 +216.0419 0.337788 +217.0659 0.581288 +219.0447 2.142999 +220.053 3.300884 +221.061 5.384323 +222.0684 2.178884 +223.04 2.314298 +223.0763 2.89164 +224.0479 20.895935 +225.0556 29.354996 +226.0265 0.967329 +226.0875 0.32648 +227.035 6.464392 +227.0715 1.387389 +228.0424 0.332939 +232.0529 1.565146 +233.0607 3.684608 +234.0683 0.4137 +235.0401 17.315371 +236.0481 0.694264 +236.0719 0.534233 +237.0559 7.607868 +238.063 1.775706 +238.0872 0.384018 +239.035 6.775815 +239.0711 1.68248 +240.043 1.424845 +241.0499 1.508295 +245.06 0.639867 +246.0687 0.521257 +247.0403 0.600958 +248.0476 3.708204 +249.0559 3.99558 +250.0634 0.546758 +250.0873 0.396052 +251.035 1.546438 +251.0713 2.019757 +252.0424 2.584222 +252.1027 0.590613 +253.0505 45.346326 +254.0591 0.520374 +255.0298 11.594928 +261.0555 2.70077 +262.0634 0.410952 +263.0346 1.699107 +263.0585 0.555179 +263.0714 0.610872 +264.0427 0.451823 +265.0505 1.852718 +267.0659 0.381702 +275.0711 0.394972 +276.0419 0.729482 +277.0503 1.64734 +279.0301 0.478462 +289.0503 0.385844 +292.0373 0.328561 +303.0294 0.355259 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021351999976104707 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1087 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +190.0649 1.981622 +208.0763 0.134073 +215.06 0.387881 +216.0674 0.123414 +217.076 100 +235.0872 0.111438 + +# SampleName = Oxolinic acid +# InChI = InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) +# InChIKey = KYGZCKSPAKDVKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015480000001844019 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.071 +# NumPeaks = 135 +# MolecularFingerPrint = 000000000000000000000000000100000000000000001000010000001000000000000001001100000010100010000001111110001000100111000001111001100000001111110011110101011111111111111000000000000000000000000000 +51.0228 0.19235 +52.018 0.303348 +53.0022 0.618417 +53.0386 0.555892 +55.0178 0.495154 +62.015 0.120362 +63.0227 0.182859 +65.0385 3.107343 +68.0132 0.113289 +68.9971 0.560309 +75.0228 0.395684 +77.0383 0.835053 +79.0542 1.286918 +80.0495 0.391912 +81.0334 0.179055 +87.0227 0.139796 +89.0386 0.582494 +90.0339 0.131447 +91.0416 0.128745 +91.0542 2.192451 +92.0494 0.159181 +95.0129 0.359246 +95.0492 0.881642 +96.0445 0.39116 +102.0337 0.736077 +103.0542 4.634678 +104.0494 4.495195 +105.0336 0.716305 +105.0447 0.539339 +105.07 0.423794 +106.0287 1.799924 +106.065 0.898816 +107.0127 0.209415 +107.0365 0.158729 +109.0285 0.847171 +114.0339 0.811777 +115.0542 3.206671 +116.0494 0.47863 +117.0335 0.202588 +117.0572 2.19872 +118.0651 22.583203 +119.0491 0.159693 +120.0205 0.22048 +120.0444 0.776782 +121.0284 1.364964 +121.0522 0.351609 +128.0492 0.508079 +129.0575 0.108976 +130.0288 4.577282 +130.0652 47.674185 +131.0365 0.416492 +131.0492 0.75589 +131.073 1.219556 +132.0444 2.738936 +132.0808 3.686997 +133.0284 6.641298 +134.0235 0.784905 +135.0315 0.128456 +136.0393 1.608219 +137.0235 1.092821 +139.0391 0.771705 +140.0496 0.397524 +142.0288 0.953271 +142.0652 9.049933 +143.0494 0.719579 +143.0729 0.204549 +144.0444 0.710036 +144.081 0.143675 +145.0523 0.516228 +146.06 14.561202 +148.0393 40.135821 +149.0233 0.415098 +149.0346 2.075463 +149.0473 0.372527 +156.0444 0.204121 +157.0519 0.20774 +158.0237 22.732464 +158.0601 55.826626 +159.0314 0.446974 +159.0679 1.25556 +160.0393 100 +161.0232 0.692945 +161.0469 0.448744 +161.0599 0.13257 +163.0264 2.08154 +164.034 0.98745 +167.0705 0.34711 +170.0601 5.637587 +171.0319 0.134216 +172.0393 50.303757 +173.0472 14.975067 +174.0183 0.190698 +174.055 1.465406 +175.0266 0.172893 +176.0342 10.93794 +176.0706 7.034392 +177.0421 1.577355 +177.0658 1.102052 +185.0469 0.129804 +186.0185 4.789893 +186.055 11.632696 +187.0264 9.203143 +187.0628 7.9837 +188.0342 34.947756 +188.0706 11.654187 +189.0422 0.578467 +190.0501 0.435342 +198.0553 0.690327 +199.0265 0.107697 +199.0629 0.616144 +200.0706 14.545543 +201.0421 9.287096 +203.0219 0.133426 +204.0294 1.148138 +204.0659 0.55034 +205.0368 0.343179 +206.0446 0.139498 +214.0136 12.777985 +214.0498 1.911723 +215.0214 32.657316 +216.0293 33.937708 +216.0656 23.213707 +226.0503 0.144589 +228.0293 0.638985 +229.0371 13.086213 +232.024 1.145117 +232.0606 0.427224 +233.032 19.180612 +234.0398 90.9143 +242.0446 1.174697 +244.0605 52.233705 +247.0477 1.286594 +248.0553 0.508284 +260.0561 0.131858 +262.0711 74.029382 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021351999976104707 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1087 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +163.0539 0.259778 +166.0652 0.123522 +177.0573 4.247646 +189.0571 0.44009 +190.0651 100 +191.0602 0.17666 +193.0523 0.101577 +202.0525 0.473198 +208.0758 7.120502 +215.0604 20.52942 +216.0683 7.278381 +217.0761 26.480906 +218.0712 1.099273 +235.0865 0.646757 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04365200004485814 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.1555 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +58.0651 0.559354 +86.06 0.84629 +98.0601 1.257888 +126.055 1.117873 +144.0655 0.117437 +153.0181 0.110497 +154.0499 8.673957 +170.0448 0.600585 +172.0603 0.497638 +174.0675 0.175212 +178.9976 0.27209 +180.0653 0.247292 +181.0134 0.193211 +187.0752 0.174917 +196.0605 0.450683 +198.0761 0.894064 +201.0547 9.015518 +203.0703 0.110888 +208.0606 1.693588 +213.0544 0.660254 +224.0553 0.169598 +226.0712 12.044015 +239.0703 0.385876 +243.0971 0.167843 +255.0652 0.130876 +257.0446 0.428555 +257.0809 0.130171 +259.0602 0.100313 +263.0698 0.200669 +267.0653 1.271271 +273.0756 0.727719 +279.0651 0.229971 +281.0808 0.126698 +283.06 1.838361 +285.0754 0.41881 +291.0652 0.304833 +293.0811 0.141477 +295.0605 0.384588 +297.0754 0.208993 +307.0601 1.049098 +309.0759 0.513545 +312.1232 0.618481 +319.06 0.510067 +322.0472 0.109792 +325.0707 0.592524 +335.0551 2.4953 +337.0708 12.853155 +348.0878 0.170679 +350.042 0.25013 +352.081 0.146559 +353.0659 1.313699 +362.1025 0.428456 +363.0501 2.223991 +364.1182 0.418449 +365.0658 8.10425 +375.0739 0.107729 +380.113 1.504855 +381.0607 20.376204 +390.097 0.744749 +391.1054 0.320518 +393.0835 0.210838 +398.0871 0.39825 +408.1079 10.716127 +426.1183 100 +443.1451 0.729416 +444.1288 3.75431 +458.1447 0.218056 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04365200004485814 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.1555 +# NumPeaks = 185 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0151 1.274884 +51.0229 1.134204 +53.0022 1.988667 +53.0386 4.429713 +54.0339 0.595383 +55.0179 7.109615 +55.0417 2.240965 +56.0495 1.513488 +57.0573 0.156751 +58.0652 17.948713 +62.0149 0.171855 +63.0228 1.527128 +65.0386 1.757034 +66.0338 0.106198 +67.0178 1.181991 +67.0416 0.520975 +68.0495 1.500201 +68.9971 9.097 +69.0336 1.080494 +70.0651 7.354764 +71.0127 1.148008 +71.0366 1.181758 +72.0443 1.0921 +72.0807 0.161973 +74.0601 0.195398 +75.0228 1.414127 +76.0306 0.155713 +77.0021 0.419568 +77.0385 3.986651 +78.0464 1.641028 +79.0178 3.544118 +79.0542 0.683525 +80.0495 0.965699 +81.0335 1.573648 +81.0573 0.369609 +82.0652 1.432111 +83.0127 1.298578 +83.0366 1.704462 +84.0445 0.469484 +86.06 0.698544 +87.0228 0.182447 +89.0386 1.804813 +90.0464 0.209844 +91.0543 14.203029 +92.0257 0.960351 +93.0575 0.125114 +94.0652 0.61422 +95.0127 1.966397 +95.0492 9.880265 +96.0445 0.210244 +97.0284 0.227361 +98.0601 5.774057 +101.0387 0.921262 +102.0464 7.385419 +103.0543 4.670259 +105.0336 1.050434 +105.0448 6.759294 +107.0128 0.460666 +107.0491 1.011645 +108.0446 0.127914 +110.06 0.192466 +113.0386 2.147889 +114.0464 1.057745 +115.0543 37.590135 +116.0621 3.914188 +117.0335 0.386699 +117.0699 6.264793 +118.0412 0.205202 +119.0127 0.151086 +119.0492 1.38478 +121.0284 0.409766 +123.0076 0.774908 +125.0236 0.119373 +125.0387 0.601565 +126.0465 11.603763 +127.0543 66.368983 +128.0621 100 +129.0447 4.028156 +129.0699 9.080741 +130.0416 0.902526 +131.0492 7.045866 +131.0855 0.372884 +132.0571 1.094697 +133.0649 0.104492 +134.0602 0.124264 +137.0237 0.129501 +138.0463 0.798179 +139.0543 16.449558 +140.0621 6.9594 +141.0699 6.500495 +142.0414 1.06304 +142.0777 0.163955 +143.0492 1.06387 +143.0856 0.620072 +144.057 4.137332 +145.0649 17.107592 +150.0463 1.086971 +151.0544 1.716078 +152.0621 25.709445 +153.0699 8.88852 +154.0778 1.233179 +155.0495 11.746914 +155.0604 28.400457 +156.057 9.897358 +157.0649 4.095519 +158.0364 1.074522 +158.0727 0.161064 +159.0443 0.53698 +159.0806 0.876671 +160.0519 1.339691 +161.0599 1.846943 +162.0464 0.118915 +163.039 0.578908 +163.0543 4.925393 +164.062 3.734574 +165.07 18.877468 +166.0413 0.209325 +166.078 0.806558 +167.0491 0.634102 +167.0855 0.21922 +168.057 20.353073 +169.0648 7.488117 +170.0358 0.16948 +170.0725 0.444876 +171.0441 1.967765 +171.055 0.275381 +171.0805 0.536414 +172.0521 0.130745 +173.0597 1.266769 +174.0678 0.11926 +175.0538 0.17865 +176.0621 6.733523 +177.0701 1.805125 +178.0778 4.508973 +179.0492 1.127298 +179.0604 1.852862 +180.057 0.854631 +181.0649 7.358751 +182.0726 1.529262 +183.0442 4.804284 +184.052 46.905991 +185.0597 0.734406 +186.0312 1.234744 +186.0676 0.897881 +187.039 3.974347 +187.0537 0.711168 +188.062 0.166585 +189.0698 3.161022 +190.0773 0.103636 +192.0571 1.513539 +193.065 1.139007 +194.0363 0.155951 +194.0726 0.966119 +195.0807 0.381027 +196.052 3.464691 +197.0598 3.059945 +198.0677 1.006808 +200.0472 0.12332 +201.0546 0.685747 +202.0779 0.368856 +204.0421 0.180463 +204.0569 0.156634 +205.065 1.612603 +207.0442 0.206152 +208.0519 1.148964 +209.0598 1.098571 +210.0673 0.39816 +211.0395 0.35084 +211.0754 0.623874 +212.0469 4.131426 +213.0546 1.48956 +214.0626 0.355361 +218.0732 0.143304 +220.0523 0.373106 +221.0597 1.40845 +224.0463 0.13621 +225.0547 0.200434 +233.06 0.106387 +236.0471 0.348182 +237.0546 1.617007 +239.0336 0.194643 +241.0493 0.152833 +242.0571 0.357374 +249.0548 0.119227 +265.0489 0.186706 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04365200004485814 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.1555 +# NumPeaks = 258 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0151 0.707683 +51.023 0.574987 +53.0022 2.450676 +53.0386 2.342964 +54.0339 0.197959 +55.0179 12.551368 +55.0416 1.085356 +55.0543 0.718179 +56.0495 3.844946 +57.0335 0.218261 +57.0573 0.250361 +58.0652 40.278141 +62.015 0.139759 +63.0228 0.19766 +65.0386 1.389581 +67.0178 1.343954 +67.0417 0.490047 +67.0543 0.215912 +68.0495 4.100725 +68.9971 9.58185 +69.0335 1.806433 +70.0651 19.270788 +71.0127 3.088929 +71.0366 3.309931 +72.0444 2.374643 +72.0808 0.682959 +74.0601 0.613726 +77.0021 0.311246 +77.0383 1.339389 +79.0179 4.888764 +79.0542 0.820668 +80.0495 1.772058 +81.0335 2.39374 +81.0574 0.313663 +82.0652 4.010159 +83.0128 9.333382 +83.0366 1.587069 +84.0444 2.144262 +84.0809 0.170084 +85.0285 0.20276 +86.0601 6.801171 +89.0385 0.253501 +91.0543 5.574929 +92.0257 0.214786 +93.0575 0.184569 +94.0653 1.05981 +95.0128 4.510072 +95.0492 1.285079 +96.0444 0.288132 +96.0809 0.52485 +97.0285 1.853029 +97.0524 0.562576 +98.0601 37.587791 +99.0077 0.529071 +100.0758 0.544375 +102.0465 0.258413 +103.0542 3.715278 +105.0337 0.883537 +105.0448 0.673432 +106.0655 0.213404 +107.0128 2.53152 +107.0493 1.090796 +108.0445 0.582818 +109.0285 2.27427 +110.0601 1.027544 +111.0078 0.205129 +113.0383 0.183382 +114.0464 0.1565 +115.0543 24.891537 +116.0621 1.46026 +117.0699 16.923523 +119.0127 0.524678 +119.0493 0.678674 +121.0286 1.251165 +121.0649 0.197792 +122.0603 0.261217 +123.0077 3.2838 +124.0395 0.192552 +124.0758 0.327387 +125.0235 1.561909 +125.0387 0.160087 +126.0464 2.025249 +126.0551 0.962681 +127.0543 76.551755 +128.0621 26.842261 +129.0699 31.443116 +130.0417 0.269609 +130.0779 0.168517 +131.0492 3.110845 +131.0855 1.940661 +132.0569 0.294247 +133.065 0.160092 +134.0599 0.161958 +135.0076 0.947541 +137.0234 3.232323 +138.0552 0.242714 +139.0263 0.310899 +139.0542 3.709984 +140.0621 1.400449 +140.0705 0.187346 +141.0699 7.22186 +142.0413 0.292502 +142.078 0.294677 +143.0493 0.642216 +143.0857 1.533912 +144.0571 3.550391 +145.0649 70.121428 +147.0444 0.220745 +147.0805 1.160913 +151.0026 0.750134 +151.0542 0.280328 +152.0621 12.345561 +153.0183 2.597088 +153.07 9.934517 +154.05 0.325977 +154.0777 1.675176 +155.0496 9.994068 +155.0604 27.654157 +155.0855 3.993656 +156.057 6.049272 +157.0649 14.999866 +158.0365 1.086609 +158.0727 0.885153 +159.0444 0.309167 +159.0805 5.372306 +160.0521 2.530853 +161.0597 0.913844 +163.0392 0.974523 +163.054 0.72126 +164.0623 1.035854 +165.07 21.0682 +166.078 1.821635 +167.0489 1.075726 +167.0857 2.485582 +168.0571 15.152801 +169.0133 0.721037 +169.0649 7.93411 +169.0764 0.870919 +170.0363 0.566897 +170.0728 1.096168 +171.0442 2.712635 +171.0554 0.2487 +171.0805 4.302199 +172.0523 1.101665 +173.0598 5.151394 +174.0676 2.064386 +175.0753 0.53116 +176.0621 4.84328 +177.07 4.051525 +178.0778 7.835576 +179.0494 0.206736 +179.0606 0.54844 +179.0856 2.610338 +180.0569 2.183064 +181.0649 11.014817 +182.0728 4.937358 +183.0444 1.073546 +183.0554 3.773453 +183.0806 3.483642 +184.052 100 +185.0598 7.696783 +186.0312 3.82719 +186.0675 1.708006 +187.0391 10.09675 +187.0755 3.631564 +188.0472 0.183037 +189.0546 0.636746 +189.0699 4.427189 +190.078 0.892275 +191.0856 0.276573 +192.0571 2.637148 +193.065 3.863393 +194.0728 3.211294 +195.0805 4.783121 +196.0521 11.040148 +197.0599 6.863157 +198.0676 5.349576 +199.0391 0.609406 +199.0752 1.698643 +200.0467 1.080189 +201.0547 28.857713 +202.0778 0.262829 +204.0423 0.887859 +204.0569 0.251356 +205.065 4.851443 +206.073 1.087566 +207.0443 0.23706 +207.0807 2.017429 +208.052 4.388071 +209.0599 3.510649 +210.0678 3.716883 +211.0389 1.242634 +211.0755 13.895183 +212.047 86.976082 +213.0548 10.488463 +214.0628 2.38017 +217.0651 0.743131 +218.0575 0.164342 +218.0727 1.089567 +219.0808 0.314761 +220.0521 2.447756 +221.0599 4.646457 +222.0676 1.209035 +223.0756 3.461647 +224.047 3.122678 +225.0548 1.904291 +226.0626 7.670617 +227.0338 3.215587 +227.0705 3.151813 +228.0419 0.910694 +229.0496 0.685424 +233.0599 1.837317 +234.0678 0.870947 +235.0753 2.407377 +236.0469 4.759215 +237.0548 7.313402 +238.0627 2.564427 +239.0342 1.186574 +239.0704 2.161884 +240.0419 15.446262 +241.05 1.308346 +242.0575 13.764907 +247.0747 0.214258 +248.0466 0.97336 +249.0545 1.801444 +250.0632 1.242216 +251.0705 2.282524 +252.0417 2.15265 +253.0495 0.650768 +254.0575 9.278755 +255.0289 2.273998 +255.0652 0.82192 +256.0372 0.557571 +257.0447 1.116077 +258.0524 4.94483 +261.0541 1.062104 +262.0621 0.297375 +263.0701 0.641312 +264.0415 1.187742 +265.0496 3.801875 +266.0573 2.939725 +267.0288 0.154575 +268.0367 13.814805 +270.052 1.185131 +275.0707 0.178966 +277.05 0.529286 +278.058 0.273913 +279.0653 1.023575 +280.0372 0.169297 +281.0443 0.158119 +283.0596 0.812829 +289.049 0.188099 +292.036 0.475749 +294.0525 1.628641 +305.0451 0.204802 +321.0393 0.676277 +322.0469 0.725323 +350.043 0.54667 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04365200004485814 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.1555 +# NumPeaks = 285 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0151 0.163249 +51.0229 0.226273 +53.0022 1.623153 +53.0386 1.296222 +55.0179 9.308762 +55.0543 0.553218 +56.0495 2.55189 +57.0335 0.238048 +57.0572 0.167193 +58.0652 43.036873 +63.0227 0.143647 +65.0386 0.653786 +67.0178 1.145056 +68.0495 3.041135 +68.9971 5.614194 +69.0335 1.773863 +70.0652 16.457624 +71.0128 2.967762 +71.0366 2.519028 +72.0444 2.243801 +72.0808 0.303684 +73.0283 0.130062 +74.06 0.518127 +77.0383 0.218087 +79.0178 3.283079 +79.0542 0.18766 +80.0494 1.046186 +81.0336 1.813923 +81.0575 0.148397 +82.0651 2.942135 +83.0128 11.220275 +83.0365 0.635388 +84.0444 3.049925 +84.0808 0.6055 +85.0284 0.135701 +86.0601 10.329499 +91.0543 1.029771 +94.0652 0.918824 +95.0128 3.506266 +96.0445 0.573968 +96.0807 0.684964 +97.0285 2.468483 +97.0522 0.619389 +98.0601 66.844762 +99.0077 1.01404 +100.0757 1.109154 +101.0235 0.15606 +102.046 0.210727 +103.0543 1.527648 +105.0336 0.142248 +106.0652 0.587691 +107.0128 3.691933 +107.0493 0.574916 +108.0443 0.539746 +109.0285 5.423136 +110.0601 0.84013 +111.0077 0.74481 +112.0757 0.159008 +114.0551 0.16929 +115.0543 13.621762 +116.0619 0.284436 +117.0699 9.598667 +119.0492 0.603136 +121.0284 1.055078 +121.0648 0.264719 +122.06 0.60474 +123.0077 5.750351 +124.0394 0.52307 +124.0758 1.439434 +125.0234 2.273489 +126.0463 0.179969 +126.055 3.055775 +127.0543 24.030285 +128.0621 4.427027 +128.0706 1.541865 +129.0699 17.612494 +131.0494 1.020226 +131.0856 1.367114 +134.0601 0.295708 +135.0077 1.412868 +137.0235 5.921885 +138.0553 0.222875 +139.0263 0.767331 +139.0541 0.669029 +140.0708 0.161373 +141.0182 0.966003 +141.0699 2.992699 +143.0492 0.222474 +143.0856 0.716344 +144.057 1.686769 +145.0649 67.821384 +147.0442 0.580692 +147.0805 1.339185 +150.0548 0.63658 +151.0027 1.18525 +151.0624 0.124706 +152.0344 0.239046 +152.0621 2.71619 +152.0707 1.512674 +153.0184 5.043028 +153.0699 3.372262 +154.0498 2.697976 +154.0776 0.495833 +155.0494 8.462112 +155.0604 12.459535 +155.0856 2.110766 +156.0572 1.337 +156.0657 0.249393 +157.065 11.715215 +158.0726 0.297967 +159.0805 4.531348 +160.052 2.1492 +161.0597 0.172517 +162.0548 0.320157 +163.0026 0.215363 +163.0391 1.105636 +165.0182 1.081758 +165.07 8.289424 +166.0499 0.159514 +166.0778 0.716982 +167.0491 0.531614 +167.0855 2.792014 +168.0572 2.855588 +169.0131 1.186901 +169.0649 4.265681 +169.0764 0.657319 +170.0356 0.137978 +170.0725 0.170091 +171.044 1.287522 +171.0805 4.038531 +172.0526 0.140028 +172.0605 1.102618 +173.0598 5.862416 +174.0676 4.072752 +175.0755 2.113301 +176.0623 1.069837 +177.07 2.356574 +178.0499 0.302777 +178.0777 3.231741 +179.0857 3.890722 +180.057 0.606089 +180.0655 0.975512 +181.0132 1.412781 +181.0649 5.528155 +182.0728 1.724148 +183.0436 0.283733 +183.0555 4.993818 +183.0806 5.045815 +184.052 22.058752 +185.0599 12.438395 +186.0312 1.973133 +186.0678 1.103131 +187.0391 3.996684 +187.0755 7.045789 +188.0468 0.212793 +189.0547 0.298612 +189.07 2.386645 +190.0779 0.863753 +191.0856 0.290376 +192.0571 1.609706 +193.0649 3.186945 +194.0727 1.452752 +195.0806 8.881566 +196.052 5.257764 +197.0599 6.235266 +198.0677 2.717208 +199.0388 0.649804 +199.0755 3.597162 +200.047 1.783909 +201.0548 100 +203.071 0.145128 +204.0414 0.328914 +205.0651 3.463259 +206.0726 0.701066 +207.0806 3.95499 +208.0523 1.80813 +208.0608 0.271816 +209.0598 3.030866 +210.0676 3.184657 +211.0391 1.739648 +211.0755 24.175368 +212.047 67.386917 +213.0548 26.248408 +214.0625 1.819888 +217.0134 0.200101 +217.0502 0.213028 +217.0651 1.12057 +218.0575 0.58846 +218.0726 0.563093 +219.0648 0.25559 +219.0805 0.886564 +220.0524 1.137752 +221.0599 5.014938 +222.068 1.112075 +223.0754 7.86074 +224.047 4.387218 +225.0546 2.461792 +226.0626 6.817148 +227.0341 5.186638 +227.0704 5.500913 +228.0418 0.926064 +229.0499 2.002489 +231.0652 0.210461 +233.06 2.385076 +234.0674 1.366495 +235.0754 7.081333 +236.047 4.45219 +237.0548 6.85274 +238.0625 3.866089 +239.034 1.181882 +239.0704 10.181224 +240.0419 31.035927 +241.0498 2.381116 +241.0854 0.141428 +242.0575 17.884795 +243.0652 0.231849 +245.0595 0.675118 +247.0752 0.783679 +248.0463 0.597328 +249.0548 2.235355 +250.0626 2.05904 +251.0704 8.214737 +252.0418 7.367645 +253.0495 1.41053 +254.0575 23.630928 +255.0289 7.013972 +255.0653 2.926802 +256.0366 1.244176 +256.0734 0.196216 +257.0442 0.829939 +257.081 1.046855 +258.0524 13.695971 +259.0601 0.554808 +261.0548 2.218109 +262.062 0.676375 +263.0704 3.692878 +264.0417 2.886104 +264.0781 0.149719 +265.0497 4.567397 +266.0575 6.863191 +267.0292 0.695807 +267.0651 1.876972 +268.0368 76.226083 +269.0446 0.189758 +269.0807 0.182073 +270.0524 4.79802 +271.0595 0.588593 +275.0701 0.175098 +276.0414 0.779854 +277.05 1.046102 +278.0578 1.376635 +279.0652 5.053971 +280.0372 0.238718 +281.0442 0.244406 +282.0518 0.488998 +282.0768 0.171527 +283.0602 14.924602 +285.0757 0.284581 +286.0469 1.172836 +289.0496 1.131298 +290.058 0.258644 +291.0655 1.077629 +292.0366 2.160857 +293.0444 0.719607 +294.0523 7.236456 +295.06 0.208031 +296.092 0.178357 +297.0996 1.552082 +300.0628 0.245306 +301.0704 0.877345 +303.0293 0.203136 +305.0446 0.253049 +307.0599 0.786926 +308.0684 0.171836 +309.0753 0.195354 +317.0444 0.236859 +319.0605 0.247459 +320.0305 0.634738 +321.0394 1.662819 +322.0474 7.841597 +335.0553 0.307439 +348.0853 0.21276 +350.0423 12.296817 +361.0585 0.776518 +376.0806 0.14209 + +# SampleName = Norfentanyl +# InChI = InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 +# InChIKey = PMCBDBWCQQBSRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1648 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010100110000110000010100010000011101001100110000011001101011000101101101101111010111111000000000000000000000000000 +53.0385 1.452287 +55.0542 63.017576 +56.0494 60.745477 +57.0334 8.912639 +57.0698 1.931851 +65.0385 0.413266 +67.0542 7.351338 +69.0572 0.443164 +82.065 3.259267 +84.0807 100 +94.065 14.106654 +95.049 0.112583 +117.0572 0.241746 +120.0807 0.4913 +132.0807 2.184834 +150.0912 3.227506 + +# SampleName = Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3 +# InChIKey = OKRJGUKZYSEUOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100000001000000000100010001001101110100010000000000000001001000001110101011010110000000000000000000000000000000 +53.0022 0.452948 +57.0699 18.170573 +60.0808 1.195382 +72.0807 0.338737 +74.0964 71.230361 +116.1434 100 + +# SampleName = Norfentanyl +# InChI = InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 +# InChIKey = PMCBDBWCQQBSRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1648 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010100110000110000010100010000011101001100110000011001101011000101101101101111010111111000000000000000000000000000 +53.0021 0.179513 +53.0385 2.857043 +55.0542 100 +56.0494 65.070238 +57.0334 8.47028 +57.0698 1.578445 +65.0386 0.852482 +67.0542 8.436336 +68.0494 0.140846 +69.0573 0.889667 +77.0384 0.538579 +80.0493 0.149035 +82.065 3.464641 +84.0807 57.078114 +94.065 17.880945 +95.0491 0.897358 +105.0446 0.45626 +106.0649 0.109878 +117.0572 0.656801 +120.0805 0.721849 +130.0648 0.126168 +132.0807 1.52186 +150.0912 1.158925 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04365200004485814 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.1555 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0151 20.115095 +51.023 13.372417 +52.0308 0.779755 +53.0022 8.1776 +53.0386 19.107094 +54.0339 4.456626 +55.0179 9.048465 +55.0417 5.819254 +56.0495 2.248852 +58.0652 11.382997 +61.0073 1.885913 +62.0151 8.225781 +63.023 35.146939 +64.0308 1.431068 +65.0386 32.020899 +66.01 1.138683 +66.0339 1.051645 +66.0464 1.025862 +67.0179 0.861965 +67.0416 1.320566 +67.0541 0.324491 +68.0257 0.2902 +68.0495 1.23382 +68.9971 22.600146 +70.0652 1.554173 +71.0127 0.863025 +74.0151 13.286671 +75.0229 44.37592 +76.0307 18.405357 +77.0021 1.439072 +77.0386 27.31214 +78.0464 36.336712 +79.0178 0.924468 +79.0543 0.48044 +80.0495 1.463901 +81.0335 4.037437 +82.0287 0.263733 +82.0651 0.463772 +83.0366 1.801322 +86.0151 4.105816 +87.023 10.830409 +88.0308 6.2295 +89.0386 35.988055 +90.0465 2.518884 +91.0543 28.057763 +92.0259 1.354494 +94.0415 0.817607 +94.0652 0.357568 +95.0492 61.331001 +96.0445 0.270202 +98.0152 3.678708 +98.0602 0.803004 +99.023 4.475309 +100.0307 2.222963 +101.0387 7.508065 +102.0465 94.706082 +103.0543 9.815916 +105.0448 42.708865 +107.0492 0.262224 +113.0386 24.75901 +114.0465 4.372088 +115.0543 100 +116.0621 2.734242 +117.0334 0.188055 +117.0699 0.95251 +118.0411 2.010142 +119.0493 4.013918 +120.0206 1.032092 +125.0386 3.581203 +126.0465 61.031999 +127.0543 38.593067 +128.0621 77.61614 +129.0338 0.739525 +129.0447 14.333334 +129.0699 0.820984 +131.0493 3.712405 +132.057 2.663584 +137.0387 6.226011 +138.0465 3.07677 +139.0543 90.418189 +140.062 2.1159 +141.0334 0.383436 +141.07 2.038966 +142.0416 0.321405 +143.0493 1.024478 +144.057 0.737884 +145.0649 13.150874 +149.0389 1.088283 +150.0465 22.307345 +151.0544 4.034222 +152.0621 36.81594 +153.0699 2.101119 +155.0497 9.470241 +155.0604 30.829252 +156.0571 1.138691 +158.0368 0.27674 +161.0388 1.834266 +162.0464 2.664997 +163.0543 26.353535 +164.0622 3.9614 +165.07 9.535337 +167.0493 0.286573 +168.057 4.740009 +169.0649 16.159597 +170.0365 0.702034 +174.0466 1.398402 +175.0543 0.342281 +176.0622 6.666579 +177.0698 0.333124 +178.0778 0.860729 +179.0605 5.80756 +181.0652 0.358772 +183.0442 0.768466 +185.0597 0.816867 +187.0543 3.856912 +188.0617 0.289325 +189.0703 1.50732 +193.0651 0.295004 +194.0364 1.011659 +196.0519 1.160079 + +# SampleName = Norfentanyl +# InChI = InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 +# InChIKey = PMCBDBWCQQBSRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1648 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010100110000110000010100010000011101001100110000011001101011000101101101101111010111111000000000000000000000000000 +50.0151 0.347202 +51.0229 3.36821 +53.0022 2.391288 +53.0386 15.330262 +53.9975 0.24541 +54.0338 0.761255 +55.0542 100 +56.0494 36.802276 +57.0335 1.821911 +57.0699 0.280487 +65.0385 2.091162 +67.0416 1.639032 +67.0542 3.351993 +67.9893 0.407194 +68.0494 3.275331 +69.0572 3.016408 +77.0384 5.753372 +80.0493 0.261088 +82.065 1.399139 +84.0807 2.070729 +93.0572 1.817587 +94.0651 6.404045 +95.0491 9.853931 +105.0447 4.890181 +117.0572 0.386867 +130.0652 0.421752 + +# SampleName = 3,4-Methylenedioxy-N-methylamphetamine (MDMA) +# InChI = InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 +# InChIKey = SHXWCVYOXRDMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.1176 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010000000001001000010011000101110110001011000000000000011000001000111111011111111111000000000000000000000000000 +51.0228 0.340628 +53.0386 0.251334 +55.0178 2.284742 +58.0651 12.159208 +65.0385 0.235027 +77.0383 0.98467 +79.0541 7.119784 +91.0541 0.574624 +93.0334 0.641318 +95.0491 0.584698 +103.0542 4.479002 +105.0698 100 +107.0489 0.395048 +111.044 0.199356 +115.0542 0.911135 +121.0282 0.650303 +122.0362 2.088551 +131.0489 0.168362 +133.0647 76.141383 +135.0439 80.278291 +145.0646 0.24461 +148.0517 0.478497 +151.0752 1.447346 +163.0752 34.995019 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036252000029435294 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0753 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +55.0301 0.16442 +135.9958 0.574966 +151.9907 0.472845 +165.0223 0.107097 +192.0336 0.294115 +193.017 0.175728 +221.0722 0.367924 +241.0301 0.429426 +253.0536 6.622598 +254.0614 100 +255.0327 0.375435 +255.0694 0.301618 +270.0557 0.132496 +298.075 8.967965 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +51.023 0.198538 +52.0182 0.105541 +53.0022 3.969644 +53.0386 1.244076 +53.9975 0.761383 +54.0101 0.102019 +54.034 0.144025 +55.0179 0.545087 +55.0417 0.126265 +55.0543 0.128177 +56.0495 12.417214 +57.0136 0.103705 +57.0573 1.336183 +58.0652 0.761625 +65.0386 6.733118 +67.0417 0.353265 +67.0543 2.487483 +67.9893 1.149378 +68.0495 9.087622 +68.9972 0.722602 +69.0573 0.488027 +70.0652 100 +71.073 0.513391 +77.0386 1.044328 +78.0087 0.116525 +79.0543 0.627633 +80.0495 0.527636 +81.0335 2.395205 +82.0652 6.055904 +83.0291 1.770916 +83.073 0.427823 +84.0808 0.919134 +86.0601 0.117919 +89.0386 0.140232 +91.0543 0.797767 +93.0336 4.323692 +95.0492 1.664301 +96.0371 0.155963 +96.0808 1.450622 +97.045 0.127012 +102.0466 0.393878 +103.0543 15.318548 +105.0448 0.831773 +109.0285 2.97333 +109.0449 43.732905 +111.0442 1.000658 +115.0543 14.080588 +116.0621 1.164127 +117.07 0.406026 +119.0492 0.363895 +121.0285 1.277967 +121.0449 2.480906 +122.0527 0.179192 +123.0442 0.719781 +123.0605 12.042591 +124.0557 0.107931 +127.0542 0.359655 +128.0621 2.741594 +129.0448 0.981999 +129.0702 0.16238 +130.0654 0.463116 +133.0449 9.685089 +134.0527 2.046212 +135.0605 38.041922 +136.0684 1.452249 +137.0234 0.645966 +138.0315 0.166574 +138.0714 0.206916 +141.0701 0.471745 +143.0857 0.46889 +145.0648 0.604961 +146.0527 8.350263 +147.0605 7.102395 +148.0558 0.936038 +148.0683 3.324877 +149.0762 0.960334 +150.0714 1.413669 +151.039 3.265107 +155.0606 1.536809 +159.0606 0.734421 +160.0685 0.584805 +161.0761 2.845153 +162.0715 0.48777 +163.0918 0.972006 +164.0869 0.629571 +173.0512 0.170379 +175.0393 0.147963 +178.1027 0.209298 +192.1184 1.194757 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +70.0653 0.253196 +192.1182 0.522414 +330.1499 100 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021720000006553164 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.0812 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +57.9758 9.213061 +65.0146 0.483559 +65.9986 0.122271 +81.9758 1.101524 +89.0147 0.112292 +90.0224 1.174906 +91.0303 0.205697 +94.9836 0.443323 +102.0225 0.121594 +106.0172 0.258041 +108.9867 0.468695 +116.0256 0.203873 +117.0096 0.182066 +132.9866 0.197495 +133.9946 1.759494 +135.0025 0.16858 +158.0363 0.246156 +159.9977 10.594428 +161.0056 21.857206 +189.0005 100 +190.0088 0.12598 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046120000035898556 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1598 +# NumPeaks = 119 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +50.015 0.20316 +51.0229 0.356641 +53.0022 0.325636 +53.0386 1.907778 +55.0179 6.495942 +55.0543 1.159639 +56.0495 0.650567 +57.0699 2.039846 +65.0386 23.007949 +67.0543 1.019966 +67.9893 0.143764 +69.0699 9.646096 +71.0855 3.285873 +77.0385 5.973312 +79.0542 1.500055 +80.062 0.233384 +81.0336 0.244826 +81.0699 0.328753 +83.0492 0.241266 +84.0808 0.334921 +91.0543 1.393694 +92.0495 56.822982 +93.0336 28.763483 +93.0574 9.196784 +94.0414 3.803767 +94.0652 33.997674 +95.0492 10.402073 +96.0808 0.710603 +97.0649 5.020832 +97.0887 0.822725 +104.0495 8.089733 +105.0336 3.064451 +105.0448 3.866707 +106.0652 15.054815 +107.0492 1.404933 +111.0441 7.991508 +116.0495 0.108751 +117.0573 1.287258 +117.0696 0.182065 +118.0652 3.391997 +119.0368 0.34162 +119.073 0.605038 +120.0445 100 +123.0441 0.304867 +124.0756 0.125538 +125.0598 1.585452 +128.0494 0.270325 +130.0652 4.954707 +131.073 2.450195 +132.0445 20.780722 +132.0808 2.656739 +133.0397 1.604294 +133.0523 8.793476 +134.0601 5.173827 +134.0964 0.78306 +135.0677 0.100869 +143.0729 0.748208 +143.0857 0.329754 +144.0444 0.371631 +144.0809 1.758064 +145.0887 0.908692 +145.1013 0.493373 +146.0601 19.29275 +146.0965 1.274542 +147.0681 0.532842 +148.0758 1.681757 +148.1121 3.750041 +157.0889 0.110254 +158.0603 0.28366 +158.0966 0.109966 +159.0677 0.454364 +160.0632 4.205676 +160.1122 42.640579 +162.0551 1.930701 +162.1278 15.984019 +164.0708 0.108195 +166.0651 0.62666 +168.0809 1.210161 +169.0651 0.106925 +169.0886 0.337693 +170.0965 0.388977 +172.1122 2.658917 +173.071 0.130721 +173.0836 0.494377 +174.0551 7.192792 +180.0808 0.2513 +182.084 1.903387 +182.0966 0.135527 +183.068 0.10691 +183.0918 1.09814 +184.076 0.427066 +185.1073 0.285372 +186.0913 0.952386 +188.1071 25.639588 +190.1227 13.068947 +193.0759 0.217346 +194.0602 3.185604 +195.0922 0.205685 +198.0913 0.627784 +200.1072 1.346995 +207.0918 1.09818 +208.0763 0.230497 +208.0996 3.007306 +209.1073 0.475889 +211.0868 29.968118 +212.0709 0.130941 +216.1022 1.734196 +219.0917 0.279421 +221.1075 0.595559 +224.0946 0.605855 +233.1077 0.226953 +234.0789 0.235238 +234.1153 0.402451 +235.0867 0.31624 +249.1024 0.2868 +253.0973 1.3829 +263.1544 1.224052 +266.1537 0.249195 +309.16 0.889657 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015747999952964165 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0898 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +57.0448 0.303454 +60.0443 0.478778 +206.0473 0.134712 +216.0573 0.125239 +220.0992 0.1452 +227.0491 1.684723 +231.0683 0.798375 +241.0525 13.148683 +242.0359 0.217755 +242.0611 0.248191 +243.0685 0.108822 +244.0533 0.135994 +255.0677 0.760763 +259.0629 0.116339 +266.0597 0.287227 +269.0474 2.096158 +269.0835 1.969313 +282.0789 4.8743 +283.0867 56.145862 +300.0894 100 + +# SampleName = Tributylphosphine oxide +# InChI = InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 +# InChIKey = MNZAKDODWSQONA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028114000002688044 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1872 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000010000000000000001000000000101110100000100011001000001001000001110001010000100010000000000000000000000000000 +78.0228 0.243966 +92.0385 0.126895 +219.1873 100 + +# SampleName = 3,4-Methylenedioxy-N-methylamphetamine (MDMA) +# InChI = InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 +# InChIKey = SHXWCVYOXRDMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.1176 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010000000001001000010011000101110110001011000000000000011000001000111111011111111111000000000000000000000000000 +50.0151 5.787988 +51.0229 5.935264 +53.0386 19.985447 +55.0178 7.724039 +56.0495 0.787289 +58.0651 12.776988 +63.0228 0.196913 +65.0385 18.149101 +66.0463 0.468183 +67.0542 1.068504 +68.997 0.106129 +77.0385 59.555261 +78.0463 0.804682 +79.0541 100 +81.0334 2.35919 +89.0385 1.269421 +90.0463 0.426527 +91.0542 3.672501 +93.0335 2.090553 +94.0413 0.69173 +95.0491 69.04151 +102.0463 1.478009 +103.0542 58.296249 +104.0618 0.703765 +105.0334 10.249963 +105.0447 45.539401 +105.0698 40.794266 +106.0417 0.438782 +107.049 0.500009 +109.0648 0.10367 +111.0439 0.969716 +115.0541 2.792536 +118.0412 0.349193 +121.0283 6.075916 +122.0362 1.704594 +131.049 0.314996 +133.0647 1.5735 +135.0439 24.401413 +147.044 7.464502 +148.0517 0.905138 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015747999952964165 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0898 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +57.0447 15.904839 +60.0443 0.257606 +77.0383 0.179482 +91.0541 0.149837 +93.0572 0.163857 +95.049 0.153944 +104.0493 1.048286 +105.0334 0.473006 +105.0446 0.169204 +124.0073 0.48629 +128.026 0.15425 +129.0445 0.102789 +138.0104 1.179634 +139.0056 0.422951 +140.026 0.105586 +151.0181 0.370716 +152.0262 0.326796 +153.0213 0.192094 +163.0056 3.228092 +164.0135 0.119598 +164.026 0.113918 +165.0213 1.27112 +165.0696 1.493579 +177.0214 0.250328 +179.0369 0.281838 +179.0727 0.137341 +180.0447 2.679299 +181.0159 0.164349 +190.0647 0.299202 +191.0727 0.278692 +192.0805 7.350517 +193.0524 0.178566 +194.0478 0.105249 +199.0306 0.123858 +203.0731 0.195285 +205.0759 0.834042 +206.0837 1.202788 +207.0913 0.23604 +208.0997 0.194529 +216.0681 0.365371 +217.0768 0.169763 +218.0837 0.968239 +219.0915 1.390091 +220.0993 1.257577 +221.1067 0.102159 +224.0261 0.502958 +225.0336 0.127475 +226.0416 1.391917 +227.0494 100 +232.0869 0.108493 +238.0415 1.154925 +239.0367 0.256789 +240.0447 0.137529 +240.0573 0.308846 +241.0525 17.051059 +242.06 0.301142 +246.1023 1.535941 +247.1101 6.131435 +248.1178 0.219219 +250.0739 0.204253 +251.0368 3.560725 +252.0446 1.848254 +253.0524 0.801891 +254.0603 0.557151 +255.068 7.614021 +256.0528 0.249566 +256.0757 0.782397 +265.0525 0.257819 +266.0602 1.220356 +267.0553 1.220089 +267.0683 0.249704 +268.0632 0.282522 +269.0836 3.404447 +282.079 20.397182 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015747999952964165 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0898 +# NumPeaks = 169 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +50.0151 0.519549 +51.0229 0.460238 +53.0385 1.272011 +55.0177 0.12282 +55.029 0.823448 +57.0446 85.482471 +60.0443 0.483593 +63.0228 0.72037 +65.0384 1.516583 +75.0227 1.120973 +76.0179 0.137815 +77.0384 2.262787 +79.0541 0.77569 +86.9995 0.841717 +89.0384 69.871334 +90.0336 0.43638 +90.0462 1.495764 +91.0541 1.212415 +92.0256 0.491883 +92.0492 0.169609 +93.0335 1.443632 +93.0573 1.226964 +94.0412 0.127563 +95.049 3.929641 +98.9994 0.415642 +100.0072 1.59568 +100.018 1.640582 +103.054 0.150556 +104.0493 4.110084 +105.0335 0.595658 +105.0446 2.383331 +105.0569 0.15414 +110.9994 0.589395 +114.0336 0.179834 +115.0417 0.108277 +116.0494 0.897341 +117.0571 1.72003 +118.0286 0.778012 +118.0524 0.451943 +118.065 0.460104 +120.0443 0.106156 +121.0282 0.613732 +122.9994 0.237238 +124.0073 25.295956 +125.0027 0.14187 +125.0152 0.137232 +126.0105 0.464677 +128.0023 0.154658 +128.0495 0.508522 +129.01 2.995709 +129.0446 0.577893 +130.0398 0.49244 +131.0603 0.828083 +134.0598 0.142529 +135.9948 1.408256 +137.0024 0.436535 +138.0103 6.294464 +139.0056 9.647194 +140.0259 0.359931 +143.0602 0.105356 +144.0681 0.120334 +145.0758 0.464459 +146.0598 0.104505 +147.055 0.111034 +150.0104 3.285744 +151.0182 1.8443 +151.0541 0.709727 +152.026 1.292943 +152.0618 3.064402 +153.0212 0.158109 +153.0699 0.168852 +154.0053 0.853207 +155.0353 0.204399 +155.9971 0.66939 +156.0553 0.24038 +162.0102 0.835696 +163.0056 15.823518 +164.0008 9.395292 +164.0259 0.569434 +164.0617 1.326179 +165.0213 15.145896 +165.0697 100 +166.0647 0.18246 +167.0727 0.135351 +168.0568 0.631158 +169.0644 1.396781 +176.0619 0.634131 +177.0213 0.505766 +177.0571 1.723308 +177.0696 0.140647 +178.029 0.657097 +178.065 2.031335 +178.0773 0.318631 +179.037 0.523927 +179.0605 0.817685 +179.0726 2.468599 +180.0207 0.141956 +180.0446 1.295341 +180.0805 1.996298 +181.0161 1.327512 +183.0802 1.473606 +188.0492 0.124389 +189.0571 0.906374 +190.0649 17.227521 +191.0727 23.321207 +192.0805 96.193188 +193.0525 0.820645 +193.0759 1.005098 +193.0884 1.460226 +194.0478 0.161294 +195.0913 0.117593 +198.0227 0.162474 +199.0307 4.733137 +201.0337 1.790927 +201.0573 0.142505 +202.0647 0.924844 +203.0727 14.78605 +204.0804 1.636566 +205.0759 14.536757 +206.0837 10.564775 +207.0676 0.701378 +207.0913 0.728729 +208.0754 0.11288 +213.0338 0.640665 +214.0416 4.936502 +215.06 1.473421 +216.068 11.164534 +217.0758 7.271824 +218.0837 25.449762 +219.0915 13.61819 +220.0756 1.719546 +220.0992 4.360676 +224.0259 7.714695 +225.0342 0.175205 +226.0416 21.243195 +227.0494 73.781419 +229.0757 1.611941 +230.0836 1.100547 +231.0788 1.344237 +231.0914 0.646967 +232.0866 10.686226 +233.1067 0.462254 +234.0784 3.114947 +235.0862 0.918026 +237.034 0.447548 +238.0415 9.014408 +239.0368 1.904232 +240.0446 4.161617 +240.057 0.933551 +241.0524 11.441899 +244.0865 0.13673 +245.0946 1.119844 +246.1023 9.934013 +247.1102 12.067966 +250.0732 2.016502 +251.0366 2.824933 +252.0445 17.494264 +253.0524 4.225084 +254.0602 2.467991 +255.0678 1.364297 +256.0511 0.144318 +265.0523 1.643309 +266.0475 2.051736 +266.0603 0.998052 +267.0555 11.667888 +269.0834 0.792569 +280.0631 0.562652 +281.0724 0.332981 +282.0787 1.986149 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015747999952964165 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0898 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +51.0228 0.137805 +53.0385 0.265781 +55.029 0.205675 +57.0447 35.581065 +60.0443 0.257336 +65.0385 0.480747 +75.0228 0.162721 +77.0384 0.626873 +79.054 0.340971 +86.9996 0.281413 +89.0384 8.006069 +90.0463 0.256142 +91.0542 0.313066 +93.0333 0.317117 +93.0572 0.380878 +95.049 0.830526 +100.0072 0.41119 +104.0493 1.97663 +105.0334 0.493883 +105.0446 0.566346 +110.9995 0.195313 +116.0494 0.160385 +117.0571 0.456447 +118.0526 0.189369 +118.065 0.147506 +121.0283 0.192227 +124.0073 6.610902 +126.0104 0.15383 +128.0259 0.101119 +129.01 0.588743 +129.0445 0.167057 +131.0602 0.166892 +135.9945 0.174295 +138.0104 3.196864 +139.0056 2.395197 +145.0758 0.191718 +150.0104 1.071907 +151.0182 0.803098 +151.0539 0.155927 +152.026 0.920325 +152.062 0.516611 +153.0212 0.227225 +154.0053 0.171772 +155.997 0.172775 +163.0056 9.005286 +164.0008 1.999797 +164.0262 0.16076 +164.0621 0.206871 +165.0213 5.066231 +165.0697 17.450968 +169.0647 0.292927 +177.0214 0.43327 +177.0572 0.186467 +178.0649 0.565962 +179.037 0.353647 +179.0599 0.158995 +179.0728 0.517536 +180.0447 2.192814 +180.0805 0.619307 +181.0163 0.37875 +183.0805 0.280038 +190.0649 2.312901 +191.0727 2.68788 +192.0805 43.954028 +193.0524 0.213613 +193.0885 0.439866 +195.0317 0.140685 +199.0308 0.715298 +201.0339 0.42591 +203.0727 2.463251 +204.0806 0.49594 +205.076 3.463194 +206.0837 4.051053 +207.0916 0.566473 +214.0416 2.135053 +215.0601 0.224146 +216.068 2.961504 +217.0759 1.212405 +218.0837 6.783458 +219.0915 5.463131 +220.0756 0.238767 +220.0993 2.691079 +224.026 2.459935 +226.0416 8.411179 +227.0494 100 +229.0756 0.253746 +230.0838 0.399665 +232.0866 1.704932 +233.1071 0.166688 +234.0786 0.497577 +235.0864 0.291998 +238.0416 5.408144 +239.037 0.645854 +240.0446 1.308197 +240.0572 0.578628 +241.0525 14.203561 +245.0948 0.284278 +246.1023 4.726483 +247.1101 13.672014 +250.0735 1.008835 +251.0368 4.165744 +252.0446 7.437255 +253.0523 1.993993 +254.0602 2.012717 +255.068 3.793489 +256.0525 0.47452 +256.0755 0.292252 +265.0526 0.616087 +266.0474 0.183439 +266.0602 0.86356 +267.0555 5.125783 +268.0633 0.220455 +269.0837 2.596138 +280.063 0.302442 +281.0709 0.328592 +282.079 7.920541 + +# SampleName = Fenthion-sulfone +# InChI = InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 +# InChIKey = ZDHYERRNXRANLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02820999992536599 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0171 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100100000100000001000000100001000000001000100000110000000000101100100000100011011010111010000101101111000000000000000000000000000 +50.0151 32.939556 +51.0229 50.863453 +52.0308 5.21994 +53.0022 9.024503 +53.0386 25.395318 +53.9974 1.587218 +55.0178 9.61484 +56.9888 0.659142 +57.9871 5.999626 +58.995 5.758046 +59.9664 12.591628 +61.0072 2.285406 +61.0107 0.415671 +62.0151 8.614391 +62.0185 4.656647 +62.9453 45.201968 +62.9899 6.619312 +62.9994 17.751335 +63.0229 50.97698 +63.9435 0.431539 +64.0307 6.672555 +65.0386 100 +66.0464 27.9784 +67.0542 13.462124 +67.9892 0.6072 +68.9793 23.786135 +68.9888 1.476669 +69.9871 4.121805 +70.995 12.840855 +74.015 1.554342 +75.0229 2.569516 +76.0307 1.650353 +77.0385 40.592248 +78.0464 50.927649 +78.9943 48.803886 +79.0178 2.860412 +79.0542 15.443454 +79.948 2.137013 +81.0099 2.038045 +81.0336 3.730344 +81.0699 0.393394 +81.9871 3.822669 +82.9949 1.77106 +84.0027 3.968519 +84.9743 0.638641 +85.0106 2.233594 +89.0385 53.398348 +90.0465 1.788515 +91.0542 57.74107 +92.0619 0.349918 +92.9792 0.816376 +93.01 8.0614 +93.0335 0.736174 +94.0413 5.690562 +94.995 3.758344 +95.0491 64.58638 +96.0028 2.108665 +96.0123 2.08185 +97.0051 2.991731 +97.0106 17.18919 +98.9841 1.844179 +102.0464 0.808142 +103.0542 8.033795 +105.0335 3.446074 +105.0447 40.666117 +106.0415 0.703892 +107.0044 4.756807 +107.0127 0.384523 +107.0491 5.127258 +108.0028 6.761982 +108.0126 0.384536 +109.0106 10.307766 +110.0185 0.735559 +110.9898 0.562051 +111.0205 0.645794 +111.0263 0.358341 +121.0106 66.433147 +122.0184 6.864504 +123.0262 0.436577 +123.9977 0.744434 +125.0055 0.701675 +127.0154 1.595402 +134.0184 1.838624 +135.0262 2.042464 +136.0075 0.574408 +137.0054 2.401837 +138.9766 5.784731 +154.9711 0.467116 +167.9787 0.378112 +168.9871 3.730747 +278.9909 0.333777 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036252000029435294 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0753 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +55.0301 5.884304 +65.9985 0.566809 +141.0455 0.301496 +145.0407 2.561213 +190.0662 9.852764 +191.0619 0.668723 +202.0534 6.016032 +215.0613 19.204627 +217.077 28.865329 +219.0564 1.511373 +224.027 1.762973 +226.0428 8.105272 +238.0302 100 +239.0384 2.492828 +251.038 28.470058 +253.0536 19.215066 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036252000029435294 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0753 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +55.0301 21.273946 +65.9985 2.85878 +141.0455 7.166878 +188.0503 6.88389 +190.0661 28.437337 +202.0536 25.159555 +215.0614 100 +217.0771 15.455247 +238.0303 27.545525 +251.038 11.176046 + +# SampleName = Fenthion-sulfone +# InChI = InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 +# InChIKey = ZDHYERRNXRANLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02820999992536599 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0171 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100100000100000001000000100001000000001000100000110000000000101100100000100011011010111010000101101111000000000000000000000000000 +50.0151 10.344592 +51.0229 12.58195 +52.0307 1.39815 +53.0022 2.447681 +53.0386 17.812421 +53.9974 0.274155 +55.0178 6.021492 +55.0542 0.833389 +56.9794 0.282995 +57.9872 2.021959 +58.995 2.821341 +59.9664 6.26351 +61.0106 0.516491 +62.0151 1.490556 +62.0184 8.182585 +62.9453 29.32082 +62.9899 5.939365 +62.9994 11.072865 +63.0229 11.080935 +63.9436 0.505728 +64.0307 2.546601 +65.0386 69.036145 +66.0464 26.990374 +67.0542 23.558843 +67.9892 0.306943 +68.9793 6.474849 +69.9872 1.054127 +70.9949 8.961023 +76.0307 0.916151 +77.0385 31.635855 +78.0464 42.885204 +78.9943 100 +79.0542 26.503189 +79.9479 0.456807 +80.0619 0.408786 +81.01 1.948206 +81.0335 2.05522 +81.9872 2.128459 +82.9949 1.369074 +84.0028 3.33965 +84.9742 1.586617 +85.0105 1.902472 +89.0385 26.833337 +90.0465 2.514553 +91.0542 57.892174 +92.062 1.825638 +93.01 9.943458 +93.0336 2.27277 +93.0699 0.817183 +94.0413 11.829312 +95.0491 54.258816 +96.0027 2.513005 +96.0124 1.650465 +97.0051 3.633787 +97.0106 17.093828 +98.0185 0.960084 +98.9841 0.902957 +102.0464 1.033589 +103.0542 15.232941 +104.0619 1.550733 +105.0335 4.188586 +105.0447 28.923311 +105.0699 5.122852 +106.0413 1.566731 +107.0045 4.778805 +107.0491 6.334107 +108.0028 6.639805 +109.0106 12.758169 +109.0201 1.275985 +110.0184 2.398666 +110.9899 0.840509 +111.0205 1.121943 +111.0262 3.889027 +112.9998 0.225046 +113.0151 0.27062 +119.0491 0.896347 +119.0603 0.327654 +121.0106 47.241208 +122.0184 14.923712 +123.0262 4.662375 +123.9977 0.959224 +124.982 2.945847 +125.0056 0.48038 +127.0154 13.061137 +128.9769 1.413482 +134.0185 1.74609 +135.0262 6.382512 +136.0072 0.40279 +137.0055 6.558194 +137.0149 0.870124 +138.0137 0.406075 +138.9765 6.22709 +139.0212 2.732351 +139.9843 3.417655 +142.9926 6.017046 +151.9845 1.461148 +153.0103 0.303102 +154.9715 3.205904 +167.9793 2.498746 +168.9871 22.748771 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +50.0035 0.251778 +68.9957 1.058151 +77.0397 0.118794 +97.0083 0.645437 +101.0396 13.702596 +102.0349 0.495905 +116.0505 0.508017 +117.0144 0.186688 +117.0346 0.789686 +119.0175 0.13971 +121.0295 0.244486 +126.0349 0.162925 +129.0347 0.129944 +131.0375 0.50298 +134.0611 2.795825 +137.0207 0.251307 +142.0662 0.426716 +143.0178 0.216654 +144.0456 0.195747 +145.0096 2.628957 +145.0271 30.765424 +146.0246 0.518788 +146.0609 0.116966 +149.0207 0.57453 +151.0241 0.170919 +156.0193 10.941924 +158.0414 0.781429 +159.0428 0.817669 +160.0141 0.959502 +161.022 6.499238 +163.0243 1.842565 +165.0157 9.256802 +169.0271 23.198255 +170.0224 0.799138 +171.0428 1.454755 +172.0402 0.203671 +178.0477 0.330036 +182.0223 9.009597 +183.0301 68.436209 +184.0378 1.32279 +185.022 100 +187.0374 0.208658 +187.0552 0.505453 +189.0168 3.079251 +196.0378 0.176847 +198.0536 2.525297 +199.0248 0.478653 +207.0614 2.096317 +208.0379 0.529383 +210.0538 1.075928 +212.033 0.229663 +214.0121 1.650022 +215.0502 0.145271 +217.0656 0.227166 +222.0488 0.136183 +226.0489 0.189848 +226.0664 0.220153 +227.0201 1.126569 +227.0678 1.37602 +228.0818 0.444572 +235.0562 0.25132 +239.0195 0.141506 +240.0278 13.537546 +245.0583 0.534295 +247.074 1.700516 +255.0623 0.166883 +259.0742 0.585561 +263.0694 0.137377 +274.0607 0.249212 +275.0696 0.197124 +284.069 0.387709 +286.0849 1.404009 +287.0694 0.151428 +288.0643 4.453805 +292.0777 0.224789 +302.0552 0.165324 +314.0798 1.045223 +316.0589 7.948044 +332.0905 0.895139 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 94.935955 +63.9624 50.57755 +77.9655 25.624779 +78.9733 100 +79.9574 8.781374 +79.9812 85.927049 +80.9651 9.807345 +93.9604 65.586373 +106.0662 69.416014 +107.0502 7.011563 +122.0611 16.460171 +170.0277 1.116071 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +55.0178 0.155123 +63.0229 0.420853 +65.0386 20.972521 +67.0542 0.494957 +77.0385 0.102527 +89.0384 0.120316 +91.0542 100 +95.0493 0.178101 +109.0648 5.869951 +119.0604 12.637838 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036252000029435294 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0753 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +55.03 42.555883 +188.0501 10.860312 +202.0531 12.942378 +215.0613 100 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 60.96089 +63.9624 100 +77.9654 4.152976 +78.9733 5.171239 +79.9574 2.418137 +80.9651 0.479268 +93.9604 4.097028 + +# SampleName = Sarafloxacin +# InChI = InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) +# InChIKey = XBHBWNFJWIASRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026155999989896372 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1311 +# NumPeaks = 389 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111011111010111111100111111101111111111011111000000000000000000000000000 +53.0022 0.260061 +53.0386 0.403 +54.0338 0.288144 +55.0179 0.231755 +56.0495 17.976292 +57.0573 0.540605 +58.0651 5.881627 +63.0229 0.479817 +65.0386 0.363292 +68.013 1.281799 +68.0494 5.052379 +69.0448 0.307049 +70.0651 11.433565 +71.0603 0.289547 +77.0385 0.477277 +80.0494 0.484689 +83.0291 3.408978 +83.0603 1.816351 +84.0682 0.557155 +85.0759 0.359356 +89.0385 8.899409 +90.0338 0.267861 +90.0463 0.373723 +91.0543 1.271608 +92.0496 0.277316 +94.0651 0.577124 +95.0492 1.073217 +97.0447 0.486669 +98.04 0.258782 +102.0464 0.288405 +103.0542 5.109696 +104.0495 2.43991 +105.0448 0.537651 +107.0292 9.456326 +108.0244 0.355893 +108.037 2.338325 +109.0448 21.803945 +110.04 6.917472 +111.0476 0.307449 +113.0397 1.089288 +114.0339 0.567182 +115.0416 0.241308 +115.0542 3.221606 +116.0495 11.946519 +117.0573 6.076276 +118.0287 0.337171 +118.065 1.418769 +119.0493 0.378929 +120.037 1.21461 +121.0448 8.457425 +122.0401 10.128253 +123.0241 3.957379 +123.0353 3.812733 +123.0479 1.484234 +123.0606 0.556251 +124.0556 2.001078 +127.0543 0.23059 +128.0495 24.449778 +129.0448 5.334935 +129.0573 1.395817 +130.0651 12.834906 +131.0604 5.080099 +132.0241 0.368218 +132.0442 0.300442 +133.0448 6.737527 +134.0401 23.744914 +134.06 7.943725 +135.0479 13.784636 +136.0558 12.786763 +137.051 0.913983 +137.0636 1.144577 +138.035 3.667712 +138.0714 0.482415 +140.0496 1.716952 +141.0448 0.401827 +141.0575 0.335953 +142.0526 0.425955 +142.0651 2.62334 +143.0604 2.609576 +143.073 1.790459 +144.0443 1.658128 +144.0556 5.242889 +144.0682 0.309465 +144.0808 1.636417 +145.0763 0.323093 +146.0401 7.513883 +146.0602 1.082576 +147.0241 3.021187 +147.0479 2.398457 +148.0557 63.303585 +149.0397 0.314587 +149.0511 3.242332 +149.0635 1.455876 +150.0351 2.988408 +150.0589 0.499253 +150.0713 1.97052 +151.0426 0.392704 +151.0667 1.322291 +152.0507 10.264996 +153.0447 0.463517 +154.0655 1.653023 +155.0604 26.257105 +156.0444 5.755608 +156.0551 0.492895 +156.0683 4.633391 +157.045 0.297821 +157.0762 1.446222 +158.0402 5.55632 +158.0597 0.431043 +158.0839 1.277161 +159.0486 0.35958 +159.0553 1.121073 +159.0918 0.89752 +160.0433 2.855938 +160.0557 2.363679 +161.0511 5.845604 +161.0635 1.177786 +162.0351 6.297987 +162.0461 2.414929 +162.0714 3.639026 +163.0427 0.567177 +163.0667 0.537165 +164.0506 6.747392 +165.0709 0.234033 +166.0659 0.324627 +167.0606 0.413796 +168.0445 0.305547 +168.0558 0.539984 +168.0685 0.480643 +169.076 6.428648 +170.0716 1.757891 +170.0841 0.36869 +171.0917 25.223093 +172.0557 0.535353 +173.051 7.886131 +174.0589 40.083041 +175.0667 13.860216 +176.0506 5.339393 +176.0745 1.516682 +177.0462 0.983495 +177.0699 1.131877 +177.0822 0.301959 +178.0535 0.269106 +178.0658 0.866782 +179.0614 1.400376 +180.0456 16.63769 +181.0449 0.24667 +182.0526 0.363633 +182.0713 0.327294 +182.0839 1.609217 +183.0608 14.983946 +184.0557 3.633163 +184.0634 2.854857 +185.0511 4.218457 +185.0637 1.493572 +185.071 0.28503 +186.0475 0.432998 +186.0588 7.202976 +186.0717 1.185238 +187.0668 1.350727 +188.0431 0.879919 +188.0506 1.303381 +188.0742 3.540869 +189.0455 1.696518 +189.0823 32.170565 +190.0652 5.788739 +191.0613 1.838599 +191.0734 0.419784 +191.098 1.616169 +192.0455 0.337957 +194.061 2.253615 +195.048 0.660896 +195.0568 1.390366 +196.0558 2.362034 +196.0685 1.195425 +196.0866 0.480983 +197.0512 0.322912 +197.0633 0.515748 +197.0761 1.311337 +198.0726 2.816859 +200.0427 0.348519 +201.0511 16.825619 +201.0654 6.716832 +202.046 2.245959 +202.0541 0.994727 +203.0616 22.720002 +204.0375 0.316315 +204.0457 1.15062 +204.0616 0.300612 +204.0709 0.286549 +204.0808 2.697888 +205.0769 1.036627 +207.0474 0.478134 +207.0574 2.510432 +208.0558 16.830505 +209.0637 40.380984 +210.0715 14.134632 +211.0792 5.776934 +212.0505 1.16682 +214.046 0.882127 +214.0574 0.299607 +214.066 1.179423 +215.0531 1.597439 +216.0619 5.586162 +217.0775 0.480034 +219.0565 1.421957 +220.0561 1.150784 +221.0631 1.775273 +221.0724 4.049047 +222.0714 14.239291 +223.0668 11.54007 +223.0793 4.14767 +224.0513 0.816485 +224.0746 2.918525 +224.0872 9.970751 +225.0822 3.607434 +226.0464 5.175954 +226.0662 1.754168 +226.0894 1.964056 +227.0542 41.949242 +228.062 22.326773 +229.0698 51.458932 +230.0403 0.450188 +230.0652 2.969398 +230.0777 1.940423 +231.0487 1.24796 +231.0732 1.504149 +231.0914 1.846842 +232.0566 1.282199 +233.0636 1.163409 +234.0587 1.537161 +234.0716 5.69919 +235.0667 4.185868 +235.0795 3.796362 +236.0517 2.423662 +236.0623 1.113943 +236.0746 7.75736 +236.087 1.86913 +237.0589 4.998072 +237.0823 26.415884 +238.0464 1.075035 +238.0665 14.551727 +239.0539 6.068179 +239.0729 2.126894 +239.0973 0.747942 +240.062 17.043648 +240.0821 1.115509 +241.0571 2.123201 +241.07 4.792073 +242.0651 3.267764 +242.0777 13.708904 +243.0725 5.080223 +244.0566 1.915551 +244.0806 32.04919 +245.0648 13.824357 +246.0601 0.338757 +246.0727 0.92145 +246.0964 2.088354 +247.0667 2.805733 +248.0745 3.618269 +248.0871 0.940509 +249.0698 2.254326 +249.0822 14.906288 +250.0668 1.763915 +250.0901 21.901924 +251.0619 1.205093 +251.0741 2.895659 +251.0856 3.458018 +251.0981 7.144405 +252.0693 1.629236 +252.0821 5.312098 +252.0934 1.019904 +253.0561 0.551778 +253.0699 4.404103 +254.0411 1.018623 +254.065 6.0589 +254.0778 2.977749 +255.0494 11.578742 +255.0729 100 +256.057 72.224278 +256.0782 8.941414 +257.0647 28.439283 +257.0869 7.606811 +258.0724 11.917952 +259.0441 2.052343 +259.0675 2.524224 +259.0864 1.000523 +260.0747 6.898717 +261.0697 0.563476 +261.0822 9.902122 +262.0656 0.471655 +262.0774 5.347465 +262.0905 2.58156 +263.0617 1.930118 +263.0854 18.102326 +263.0982 6.369948 +264.072 2.288464 +264.0933 20.298756 +264.1058 2.887052 +265.0565 0.501485 +265.0775 6.461677 +265.101 2.418283 +265.1138 1.947315 +266.1092 1.796165 +267.0731 7.893699 +267.0931 3.406296 +268.0576 1.745989 +268.0804 5.206232 +269.0885 23.921233 +270.0595 3.916625 +270.0727 10.720528 +270.0963 61.272339 +271.0437 1.099157 +271.0673 14.976719 +271.0806 16.916114 +271.1046 1.663126 +272.0754 5.698606 +272.0884 5.716496 +272.1173 0.785726 +273.0834 23.434362 +274.0773 1.266189 +274.09 0.785674 +275.0852 1.945444 +275.0983 1.47848 +276.0932 9.749387 +277.0775 3.305656 +277.101 7.607858 +278.0716 0.582933 +278.0851 4.473902 +278.109 1.195551 +279.0736 1.993011 +279.0929 33.181996 +280.0778 0.262817 +280.0883 1.442703 +281.0519 1.101409 +281.0886 16.727727 +282.0364 0.987557 +282.0593 1.13446 +282.0725 5.890598 +282.0962 0.48366 +283.0677 17.72872 +283.1031 0.975163 +284.0529 1.7244 +284.0755 7.722736 +285.0834 40.851763 +286.0912 0.475098 +287.039 2.364065 +289.0545 11.292248 +290.0724 1.873066 +290.1088 3.611266 +291.0933 3.210337 +291.1165 6.004439 +292.0881 19.630484 +292.1241 5.620586 +293.0725 0.949971 +294.1037 2.700606 +296.0755 0.392767 +297.0835 20.107725 +298.0553 1.603459 +299.0992 53.666331 +302.0621 0.488253 +302.1096 1.00977 +304.0877 2.807625 +304.1242 1.529836 +305.0731 1.623122 +305.0952 0.51989 +306.1041 3.464222 +309.0835 1.026147 +310.1154 0.44384 +311.0626 9.650303 +312.1306 0.366886 +316.0656 1.24642 +318.067 1.383923 +318.1029 2.368877 +319.1125 0.489876 +320.083 14.636454 +320.1197 4.164715 +323.0836 0.848356 +324.1305 2.042955 +325.0784 3.219544 +329.0734 7.478626 +338.0936 11.578295 +340.1261 0.295611 +343.0885 0.44849 +348.1145 3.00891 +352.1083 0.260794 +366.125 3.227525 +368.1202 1.864992 +386.1313 3.302245 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +50.0151 0.554443 +51.023 0.514397 +53.0022 1.092786 +53.9975 0.351862 +62.015 0.435808 +63.0229 5.417343 +65.0386 100 +67.9892 0.252957 +89.0385 0.373928 +91.0542 58.410368 +95.0491 0.13085 + +# SampleName = Norclozapine +# InChI = InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 +# InChIKey = HESZUPIXRNZIOI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1215 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000101000010000000000010000001000010000000000010000000000001111110100111001100000011110111010001100000111110010011010111011000101101101101011010011101000000000000000000000000000 +56.0494 0.144888 +68.0493 0.20734 +70.065 23.005368 +71.0602 1.276307 +85.0759 0.588971 +87.0916 0.172896 +181.0759 0.120736 +186.1023 0.122234 +191.0599 0.200916 +192.0679 11.706025 +200.0258 0.109073 +209.0708 0.173717 +218.0831 0.343257 +220.0868 0.155269 +226.0289 0.345415 +227.0368 31.139203 +228.0445 0.118626 +229.0524 1.526291 +234.1031 0.252396 +235.1101 0.269114 +241.0523 0.110925 +243.0677 0.18909 +244.0634 14.201059 +253.0525 16.85328 +254.0607 0.129368 +255.0561 0.594636 +256.0637 0.359646 +268.0631 0.397954 +268.0763 0.118517 +269.071 0.137356 +270.0789 100 +281.0711 0.168573 +296.0946 17.297599 +311.1053 0.763465 +313.121 35.04186 + +# SampleName = 3,4-Methylenedioxy-N-ethylamphetamine (MDEA) +# InChI = InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 +# InChIKey = PVXVWWANJIWJOO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.1332 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000110000000000001000110011001101111110001011000001000000011000001000111111011111111111000000000000000000000000000 +50.015 0.441632 +53.0385 4.113031 +55.0178 5.984854 +65.0385 3.951339 +67.0541 0.225079 +72.0807 7.730631 +77.0384 13.133802 +78.0463 0.161686 +79.0541 59.115407 +81.0334 0.485053 +89.0383 0.114602 +91.0542 1.497069 +93.0334 2.971906 +94.0412 0.215134 +95.049 15.148021 +102.0464 0.108959 +103.0541 35.501289 +104.0619 0.240699 +105.0334 5.020033 +105.0447 9.27413 +105.0698 100 +107.0489 0.541349 +111.0439 1.178032 +115.0541 2.323626 +118.0413 0.106155 +121.0283 2.365325 +122.0361 2.47844 +131.0493 0.324214 +133.0647 15.935752 +135.0439 58.57062 +147.0439 1.172281 +148.0517 1.351399 +163.0752 0.709684 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018800000134433503 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1452 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +50.0035 12.425223 +65.0397 60.618119 +66.035 2.098898 +75.024 1.236528 +90.0349 4.974209 +92.0506 100 +116.0507 1.476306 + +# SampleName = Fenthion-sulfone +# InChI = InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 +# InChIKey = ZDHYERRNXRANLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02820999992536599 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0171 +# NumPeaks = 131 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100100000100000001000000100001000000001000100000110000000000101100100000100011011010111010000101101111000000000000000000000000000 +50.015 1.054996 +51.0229 1.081822 +52.0308 0.106461 +53.0022 0.444028 +53.0386 3.979808 +55.0178 1.773314 +55.0542 0.39369 +57.9871 0.405404 +58.995 0.969006 +59.9664 2.05101 +61.0106 0.19155 +62.0185 8.417402 +62.9453 7.539856 +62.9899 3.228666 +62.9994 2.231248 +63.0228 0.999392 +63.9435 0.144822 +65.0386 25.691151 +66.0464 8.497237 +67.0542 12.421292 +67.9892 0.123879 +68.9793 0.606637 +70.995 1.724123 +73.0105 0.187777 +74.9899 0.159555 +77.0385 10.588286 +78.0134 0.863318 +78.0464 16.365883 +78.9943 100 +79.0542 14.834322 +80.0621 0.370254 +81.01 0.50748 +81.0335 0.615984 +81.9871 0.229181 +82.9949 0.192285 +84.0028 1.346758 +84.9742 0.570157 +85.0106 1.041824 +89.0385 4.774158 +90.0465 1.515168 +91.0542 30.076174 +92.062 4.052036 +93.01 5.668431 +93.0335 2.568171 +93.0698 2.409322 +94.0413 11.997528 +95.0491 23.228713 +96.0028 0.209363 +96.0123 0.140451 +97.005 3.03778 +97.0106 5.584077 +98.0184 1.048597 +98.9841 0.736062 +99.0264 0.389516 +102.0463 0.141412 +103.0542 8.683987 +104.062 3.239071 +105.0335 3.792608 +105.0447 8.877747 +105.0699 12.866299 +106.0413 1.551739 +107.0045 1.835257 +107.0126 0.58721 +107.0491 6.43628 +108.0028 2.397694 +108.0122 0.472585 +108.0569 1.211431 +109.0047 0.452277 +109.0106 5.703025 +109.0648 0.585393 +110.0185 2.770358 +110.9899 0.524414 +111.0263 10.219157 +112.9997 0.24125 +113.0152 0.10773 +119.0493 0.823304 +119.0606 0.174069 +121.0106 15.729245 +121.0283 1.309362 +121.0647 2.121697 +122.0185 5.822827 +122.0362 0.537985 +123.0263 8.469229 +123.0441 0.887366 +123.9978 0.174696 +124.0341 1.81431 +124.9821 15.289956 +126.0135 0.705173 +127.0154 47.318254 +128.9769 1.266136 +134.0184 0.485115 +135.0262 4.67897 +135.9975 0.369167 +136.0075 0.19277 +136.034 0.410285 +137.0056 5.514369 +137.0145 1.263916 +137.0419 1.69589 +138.0133 1.311788 +138.0496 0.21188 +138.9766 1.818221 +139.0212 18.839113 +139.9843 5.958462 +141.0311 0.11749 +142.9926 24.403889 +151.9844 2.508257 +152.0291 0.146341 +152.9827 0.173337 +152.9924 0.509465 +153.0003 0.221256 +153.0099 0.646123 +154.0083 0.430051 +154.9715 3.946698 +157.0083 0.520328 +159.0201 0.109781 +166.9718 0.190262 +167.0255 0.199554 +167.9793 10.59421 +168.9871 33.952376 +169.995 1.940652 +170.9484 0.11409 +172.9821 0.147081 +182.9665 1.339979 +183.9739 0.176974 +184.9821 0.713911 +185.9898 0.604661 +186.9976 0.246942 +198.9438 0.180699 +200.0056 0.151704 +202.9923 1.002041 +216.0272 0.121206 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +50.015 0.17883 +53.0386 0.14677 +55.0179 1.183141 +55.0541 0.173019 +65.0386 5.201003 +67.0542 3.220183 +68.997 0.120949 +77.0386 0.28408 +91.0542 20.853981 +95.0492 1.23672 +108.0571 0.303231 +109.0648 35.570863 +119.0604 99.183134 +155.0162 100 +172.0427 0.563324 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1663 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +64.0067 4.63317 +65.0033 0.737779 +65.0145 9.042283 +65.9985 100 +66.0349 11.941874 +72.9932 3.508397 +81.0346 1.087288 +82.006 8.81254 +89.0271 1.809285 +89.0396 1.308367 +91.0189 9.136595 +92.0268 27.874842 +93.0345 18.023601 +94.006 0.936266 +95.0138 19.100754 +102.035 3.676556 +105.022 12.925102 +105.0346 3.2038 +108.0217 37.453168 +108.0819 5.648081 +117.0221 15.132173 +117.0346 8.836601 +118.0299 9.071683 +120.009 7.899832 +121.0295 83.436291 +123.0089 1.642789 +123.0447 0.919787 +132.0092 3.215908 +132.0216 0.838667 +133.0169 50.394131 +133.0294 43.440391 +134.0248 10.17754 +135.0088 1.774662 +146.0248 5.744404 +147.0327 1.519271 +148.0404 8.686198 +161.0244 16.992056 +162.0199 1.539967 +172.0275 0.864895 +173.0116 4.661603 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0921 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +50.015 2.187744 +51.0228 7.103257 +53.0021 2.335873 +53.0385 11.698602 +55.0177 6.059632 +55.0541 11.117109 +56.0494 5.881804 +57.0334 0.98852 +59.049 1.225749 +63.0228 2.9777 +65.0385 15.586368 +66.0463 1.041009 +67.0541 3.255465 +69.0333 0.646871 +69.9922 2.505669 +77.0384 7.659906 +78.0463 11.678802 +79.0541 25.091997 +81.0333 1.118903 +81.0697 0.778188 +89.0384 58.533173 +91.0541 90.512678 +93.0571 1.118903 +94.0411 0.740643 +95.049 33.55811 +97.0076 4.881516 +102.0462 3.421526 +103.054 4.926533 +104.0493 100 +105.0333 11.523575 +105.0446 24.376198 +105.0572 10.775835 +105.0695 1.34866 +106.065 13.355288 +111.023 0.972829 +115.0541 41.747206 +116.0493 2.587299 +116.0619 2.600374 +117.0572 3.966033 +117.0697 8.646931 +118.0649 2.556664 +119.0729 3.625879 +126.0464 1.043064 +127.054 2.972283 +128.062 7.849877 +129.0698 0.851972 +132.0443 3.897293 +133.052 40.616349 +134.06 2.058108 +143.073 5.478887 +144.0807 2.106115 +145.0646 2.777269 +146.0596 0.730742 +155.0603 3.724134 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0585 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +56.0495 0.312103 +66.0338 0.920623 +92.0495 0.342887 +93.0447 4.665273 +94.0651 1.389742 +95.0491 0.102294 +111.0553 35.695928 +119.0242 0.216063 +120.0442 0.292438 +125.0712 0.210297 +129.0213 100 +130.0054 0.799871 +137.0346 3.116998 +155.0007 12.537269 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +50.015 0.159978 +51.0228 0.156236 +53.0022 0.216116 +63.0229 1.05816 +65.0386 41.86663 +89.0385 0.115303 +91.0542 100 +107.0491 0.140383 +109.0649 0.426024 +119.0604 0.48892 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0921 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +51.0227 0.203525 +55.0178 0.182031 +55.0541 0.411897 +56.0494 0.210286 +57.0334 3.161044 +57.0698 1.329194 +59.0491 9.371962 +61.0397 0.213857 +69.0335 0.231333 +69.0697 1.087783 +71.049 0.370503 +71.0853 0.23988 +73.0283 0.350029 +73.0647 0.274896 +77.0384 0.237584 +79.0542 0.22419 +81.0697 1.035291 +83.049 0.223998 +83.0854 1.055765 +84.0807 2.763307 +87.0439 0.416936 +87.0552 0.348563 +88.0391 0.348818 +91.0541 5.913253 +93.0698 0.222978 +95.0489 0.303597 +95.0855 0.858746 +97.0646 0.223871 +98.0962 0.429819 +99.044 1.704672 +99.0803 2.845393 +101.0596 1.575005 +105.0334 21.424635 +106.065 2.026319 +107.0853 0.311889 +109.1013 0.837315 +111.044 0.244408 +115.0138 0.854664 +115.0752 0.466238 +117.0697 5.915166 +117.0911 0.421911 +119.0854 12.683721 +126.0912 5.12339 +127.0755 0.240199 +129.0698 0.366612 +131.0854 0.391232 +133.0516 0.48499 +134.0599 1.207882 +134.0963 3.840885 +137.0959 0.230759 +139.0181 0.316481 +144.0806 4.376261 +145.0647 8.23341 +145.101 0.481163 +147.0802 2.674268 +157.1011 0.190832 +159.0806 0.297665 +162.0912 100 +169.0968 1.626731 +172.0754 8.822682 +173.0959 1.001168 +177.0657 45.40784 +188.0703 0.322285 +189.0654 0.75102 +190.086 3.199313 +205.0606 15.245671 +205.097 2.836336 +215.0813 4.619904 +233.0918 38.623787 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.1809 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +50.0151 0.203218 +51.0229 0.34725 +53.0021 0.188074 +53.0386 1.658539 +55.0178 0.394341 +57.0698 0.138247 +65.0384 0.339972 +66.0463 0.356986 +67.0542 0.195147 +75.0229 1.206368 +77.0385 4.670018 +78.0463 0.14142 +79.0542 7.992404 +81.0334 0.767526 +81.0699 0.887969 +82.0412 0.218795 +91.0542 0.556455 +92.0256 2.755673 +94.0413 1.262132 +95.0491 5.224032 +105.0334 2.432355 +105.0447 3.321383 +107.0127 24.755135 +107.0491 5.1337 +109.0647 3.579041 +120.0206 1.336893 +121.0284 0.724538 +122.0362 56.509182 +123.044 0.177453 +125.0233 0.265078 +125.0597 1.917284 +133.0285 0.172928 +135.044 6.285162 +135.055 1.271311 +137.0597 1.071757 +150.0311 87.1708 +165.0546 100 +168.0416 18.696038 +182.0574 0.788656 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +149.0233 0.183587 +238.0455 1.027878 +256.0579 0.840058 +284.0528 5.086493 +337.0778 0.58122 +357.0844 2.26129 +359.0799 6.111208 +377.0904 100 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803999996738639 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.9934 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.9187 7.295203 +270.9877 1.551879 +285.9748 100 +286.9825 11.293945 +311.9778 0.526819 +312.9863 0.341205 +313.9935 11.651604 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018435999976418316 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.139 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +56.0494 0.727368 +59.0365 1.934793 +59.0491 0.135904 +63.0228 0.144896 +65.0385 4.94435 +74.0599 53.044329 +84.0443 0.211093 +91.0541 100 +103.0541 0.159562 +112.039 0.140487 +115.0541 0.41426 +116.0703 0.249707 +117.0697 0.235745 +120.0807 0.158831 +132.0806 0.189746 + +# SampleName = Norsertraline +# InChI = InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2 +# InChIKey = SRPXSILJHWNFMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030840000022180902 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0654 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000001001001000000000010111010001100000100010010000000110000000001101101100011010011101000000000000000000000000000 +50.0151 2.916196 +51.0229 7.675975 +53.0386 1.863761 +61.0072 3.91151 +62.015 24.856546 +63.0228 52.526465 +65.0385 5.771418 +72.9839 82.303732 +74.015 2.307406 +74.9994 1.253773 +75.0228 5.429593 +76.0306 2.574722 +77.0384 2.930771 +78.0463 6.811457 +82.9449 8.998937 +86.015 1.972187 +87.0228 5.439216 +88.0306 8.819974 +89.0385 100 +91.0541 1.281481 +95.049 6.326576 +96.9839 18.673377 +98.9995 8.361407 +102.0463 11.408803 +105.0447 5.25186 +106.9448 3.252556 +115.054 3.491321 +122.9994 9.835547 +124.0073 0.639093 +126.0463 5.606879 +127.054 4.636757 +128.0619 17.23584 +129.0445 1.574502 +132.9604 4.406747 +145.0646 1.177774 +152.0617 0.543291 +155.0603 4.41736 +163.054 2.910699 +164.0618 0.444745 +176.0618 2.550166 +188.0616 1.309116 +189.0696 3.88835 +200.0617 2.11706 +201.0696 0.666048 +202.0774 5.154784 + +# SampleName = Mirtazapine +# InChI = InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 +# InChIKey = RONZAEMNMFQXRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026392000052055664 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1652 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +56.0494 0.335949 +57.0572 0.225138 +58.065 1.585045 +65.0385 0.91681 +70.065 1.989169 +72.0807 23.496899 +78.0337 0.139481 +80.0493 0.378287 +85.0759 0.152868 +91.0541 1.326858 +92.0494 1.525153 +96.0443 0.310452 +103.0541 0.320323 +105.0698 1.177568 +106.0651 0.161519 +107.0602 0.796875 +110.0599 4.979892 +115.0541 3.035193 +116.0493 0.484671 +117.0445 0.515833 +117.0572 0.16242 +117.0697 0.424499 +118.0525 0.112117 +119.0602 0.167164 +129.0697 0.268921 +130.065 0.550845 +131.0602 0.615601 +131.0728 1.240094 +133.0758 0.581282 +133.0885 0.182034 +134.0599 0.224288 +135.055 0.331151 +141.0697 0.35407 +144.0806 1.098572 +146.0963 0.226594 +153.0697 0.187621 +154.0651 0.141371 +165.0699 0.4542 +166.0651 0.221395 +167.0727 2.134015 +168.0806 2.659216 +169.0647 0.153272 +170.0963 0.122216 +178.065 2.192302 +179.0727 1.282615 +180.0805 3.345573 +181.0756 0.429228 +181.0882 0.353432 +182.0962 1.3373 +191.0723 0.242587 +192.0807 0.767696 +193.0756 0.425425 +193.0885 0.159502 +194.0837 21.60348 +195.0915 100 +196.0754 0.430459 +204.0807 0.107229 +205.0757 0.414723 +206.0838 0.48904 +206.0964 0.140104 +207.0914 1.358637 +208.0992 0.424267 +209.1071 5.773976 +217.0883 0.43998 +218.0836 0.129153 +218.0963 0.290626 +219.0915 1.710257 +220.099 0.447987 +221.1069 0.452821 +223.1225 0.432728 +233.1071 0.40053 +235.1228 0.52475 +264.1493 0.249397 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.999997488790541E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.008 +# NumPeaks = 171 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +50.0151 12.38584 +51.0229 5.754646 +52.0181 1.15682 +52.0307 1.964886 +53.0022 0.827944 +53.0386 13.71923 +54.0338 1.340275 +55.0179 0.489068 +55.0416 0.530715 +61.0072 0.525908 +62.015 2.067208 +63.0229 7.361897 +64.0181 1.973606 +64.0307 1.559555 +65.0021 1.007 +65.0385 4.874694 +66.0464 2.980095 +67.0416 1.621368 +74.015 2.933072 +75.0228 9.23777 +76.0181 1.433556 +76.0307 15.121562 +77.0385 16.114035 +78.0338 30.669673 +78.0464 18.394693 +79.0416 8.11621 +80.0494 11.41637 +81.0334 1.458408 +82.0288 0.137998 +86.015 0.802364 +87.0228 1.255319 +88.0182 1.727057 +88.0307 3.027369 +89.0385 14.642504 +90.0339 1.187163 +90.0464 3.52072 +91.0178 0.165952 +91.0416 1.175687 +91.0542 1.597507 +92.037 0.13586 +92.0493 0.751298 +93.0574 0.289759 +94.0413 1.267021 +95.0366 3.281501 +95.0491 27.961267 +96.0443 29.599267 +98.015 0.161127 +99.0229 1.414442 +100.0181 0.584026 +100.0308 0.857421 +101.0386 2.096008 +102.0338 2.178518 +102.0464 9.723792 +103.0289 0.90199 +103.0416 8.827746 +103.0542 8.704382 +104.0494 56.366929 +105.0447 24.339437 +105.0572 3.029474 +106.0286 0.743091 +110.0599 0.425491 +111.0225 0.131589 +111.0314 0.588091 +112.0308 0.459741 +113.0385 5.808375 +114.0339 3.259716 +114.0464 2.077927 +115.029 2.34665 +115.0416 2.435081 +115.0542 6.297777 +116.0494 2.458028 +116.9334 0.611851 +117.0572 5.864179 +118.0527 0.17949 +119.0491 2.311521 +120.0443 0.704623 +121.0395 0.499545 +125.0386 5.894228 +126.0464 17.715534 +127.0416 6.300311 +127.0542 28.211198 +128.0494 29.572516 +128.0619 4.571587 +129.0446 13.862925 +129.0572 7.812567 +130.0399 3.053269 +130.0525 4.198334 +130.0651 21.470993 +131.0491 0.201047 +131.0603 2.923492 +132.0444 0.14543 +132.0567 0.250229 +133.0523 0.509937 +134.0599 0.270778 +135.0313 0.834459 +137.0385 4.139007 +137.0469 0.353969 +138.0338 1.675685 +138.0462 2.338386 +139.0419 1.374107 +139.0541 11.460132 +140.0494 19.212089 +141.0572 5.876269 +142.0525 3.558242 +142.0651 0.512187 +142.9494 0.207839 +143.049 0.849908 +144.0444 0.928699 +145.0648 16.245479 +146.06 10.120051 +151.0415 0.764955 +152.0495 11.156683 +153.0446 4.248653 +153.0573 26.366132 +154.0651 98.048424 +155.0603 47.937401 +156.0444 0.221461 +156.0569 0.210485 +156.068 1.270114 +156.0806 0.277175 +157.0522 1.0576 +157.0761 0.748997 +159.0553 0.487866 +161.0471 1.349751 +162.0422 1.427141 +164.0494 17.598901 +165.0453 1.671661 +165.0572 7.091159 +166.0526 3.757039 +166.065 5.137743 +167.061 0.889756 +167.0729 2.477923 +168.0682 1.918076 +169.076 0.726484 +170.06 9.553511 +171.0551 1.629039 +172.9596 0.50439 +177.0448 1.234372 +178.0524 2.646354 +179.0603 100 +180.0563 3.380238 +180.0681 27.450002 +181.0759 33.823049 +181.9595 0.930807 +182.0712 0.746753 +182.084 0.858911 +182.9552 1.695342 +183.055 1.195173 +183.0678 0.177454 +183.9758 0.156883 +184.063 1.024807 +184.0763 0.158307 +185.0471 1.675275 +186.0423 0.495978 +190.0526 0.556145 +191.0601 2.133554 +192.0681 3.594939 +193.0635 0.900092 +193.0757 0.13093 +195.0551 0.582721 +197.0711 0.307016 +206.0713 14.500051 +207.0791 7.714601 +208.0867 0.888034 +208.9711 0.189491 +209.0719 0.135628 +210.0422 1.577302 +212.058 3.881459 +217.0633 0.147487 +231.9755 0.280551 +258.9866 3.533367 + +# SampleName = Mirtazapine +# InChI = InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 +# InChIKey = RONZAEMNMFQXRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026392000052055664 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1652 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +56.0493 0.203967 +57.0572 0.150226 +58.065 0.966644 +65.0385 0.1109 +70.065 1.583716 +72.0807 31.167853 +80.0494 0.102631 +85.0759 0.153295 +91.0541 0.492355 +92.0494 0.420452 +103.0541 0.10685 +105.0697 0.534953 +107.0602 0.555559 +110.0599 2.264148 +115.0541 1.741494 +117.0697 0.217498 +129.0696 0.174162 +130.0651 0.151373 +131.0602 0.272127 +131.0729 0.449456 +133.0758 0.341588 +133.0886 0.115452 +135.0916 0.109818 +141.0698 0.143285 +144.0806 0.608017 +146.0962 0.192248 +165.0699 0.119203 +167.0726 0.367932 +168.0806 0.30714 +170.0961 0.211195 +178.0655 0.200095 +179.0726 0.169468 +180.0805 1.538981 +181.0757 0.235153 +181.0883 0.203952 +182.0962 1.377662 +192.0808 0.56793 +193.0756 0.124082 +194.0837 3.959706 +195.0915 100 +206.0842 0.181015 +207.0914 0.704533 +208.0993 0.201803 +209.1071 10.343218 +217.088 0.150278 +218.0964 0.418818 +219.0915 0.68106 +220.0991 0.484431 +221.1065 0.209149 +223.1228 1.26273 +233.107 0.317699 +235.1227 1.694602 +237.1384 0.15581 +264.1493 0.446803 +266.1649 0.443864 + +# SampleName = 3,4-Methylenedioxy-N-ethylamphetamine (MDEA) +# InChI = InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 +# InChIKey = PVXVWWANJIWJOO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.1332 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000110000000000001000110011001101111110001011000001000000011000001000111111011111111111000000000000000000000000000 +50.0151 6.631406 +51.0229 7.959415 +53.0386 19.704872 +55.0178 7.254843 +63.0229 0.116914 +65.0385 17.787658 +66.0463 0.20733 +67.0541 1.133859 +68.0256 0.131212 +68.9969 0.107096 +72.0807 4.372183 +77.0384 61.836862 +78.0463 0.773909 +79.0541 100 +81.0334 2.417277 +89.0385 1.268706 +90.0465 0.191693 +91.0541 3.290729 +93.0335 2.219802 +94.0411 0.749725 +95.049 68.070584 +102.0463 0.991761 +103.0541 56.442307 +104.062 0.813647 +105.0334 11.018086 +105.0446 41.248451 +105.0698 38.634074 +106.0416 0.407502 +107.0489 0.66759 +109.0647 0.108345 +111.044 1.000876 +115.0541 2.988414 +118.0411 0.161615 +121.0283 6.181524 +122.0361 1.039377 +131.0488 0.416162 +133.0646 1.076904 +135.0439 23.467892 +147.0439 6.975339 +148.0517 1.140569 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0633 +# NumPeaks = 152 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +50.0151 46.453995 +51.0229 32.240807 +52.0181 4.232302 +52.0307 3.497335 +53.0022 6.329807 +53.0385 16.722076 +53.9974 0.873852 +54.0337 1.883721 +55.0178 1.160254 +60.9839 1.081936 +61.0072 3.591337 +61.9791 2.985459 +62.015 13.360469 +63.0229 52.084572 +64.0181 3.700466 +64.0306 2.842484 +65.0021 4.375201 +65.0385 74.614173 +66.0338 0.446465 +66.0463 3.82088 +67.0416 0.457423 +67.0542 0.233816 +67.9892 0.398042 +72.9839 19.058582 +74.015 38.817183 +75.0228 100 +76.018 19.208445 +76.0306 27.879078 +77.0384 46.772095 +78.0337 8.276605 +78.0463 32.344734 +79.0177 0.998673 +79.0415 4.38227 +80.0494 1.250501 +81.0334 2.803681 +84.9838 7.904335 +86.0149 2.163491 +86.9996 2.613457 +87.0102 0.823631 +87.0229 5.116742 +88.0181 4.971581 +88.0306 3.400068 +89.0385 53.327321 +90.0338 2.205625 +90.0463 4.526079 +91.0541 12.34675 +92.0494 2.454355 +93.0333 0.28417 +94.0412 2.066467 +95.049 56.078208 +96.0443 7.251603 +96.9838 3.782438 +97.9791 0.541039 +98.015 2.017941 +98.9994 2.422502 +99.0102 6.102501 +99.0229 2.719764 +100.0073 1.691447 +100.0181 11.544546 +101.0026 1.233018 +101.0385 1.341599 +102.0337 12.46655 +102.0463 6.550093 +103.0415 9.984246 +104.0494 71.098607 +105.0446 39.452341 +105.0571 2.785176 +108.9836 0.341319 +110.9995 3.606371 +111.0228 1.060727 +111.0313 0.260739 +111.9947 1.068756 +113.0384 10.588423 +114.0103 0.886804 +114.0337 2.960607 +114.0462 1.263312 +115.0541 14.692033 +116.0368 0.323638 +116.0493 1.18037 +117.0571 1.341495 +118.0287 1.008993 +119.049 1.017593 +120.0443 2.442244 +122.9994 2.372444 +123.0228 1.140312 +123.9949 1.87157 +125.0386 3.669144 +126.0463 12.956218 +127.0182 1.101138 +127.0414 1.734035 +127.054 5.469917 +128.0494 2.916062 +128.0619 3.135565 +129.01 2.866164 +129.0445 10.33491 +130.0399 11.884494 +131.0601 0.221376 +132.0568 0.237419 +135.0314 0.828436 +137.0385 6.512873 +138.01 1.902599 +138.0463 2.342099 +139.0056 7.420329 +139.0541 13.800594 +140.0493 13.12766 +141.0572 0.444909 +145.0646 3.235197 +146.0598 0.887397 +149.0385 1.06328 +150.0463 25.569957 +151.0413 1.160992 +151.0541 9.432894 +152.0619 51.01137 +153.0572 3.139709 +153.0698 2.354744 +154.0649 1.145353 +155.0603 5.094913 +161.0386 2.954861 +162.0462 7.460338 +163.054 51.210956 +164.001 1.053686 +164.0493 12.620539 +164.0617 5.693974 +165.0573 1.202639 +165.0698 6.558693 +166.065 0.984092 +168.0568 2.086713 +169.0646 24.87789 +170.0599 2.118719 +175.0413 0.744131 +177.0571 11.378854 +178.065 20.704294 +179.0603 10.625649 +179.0727 9.956791 +180.0806 3.096137 +188.0493 9.076951 +189.0573 2.237279 +190.0649 7.566237 +191.0601 0.344517 +192.0678 0.428193 +193.0518 0.954246 +194.0358 1.760128 +194.0598 1.014789 +196.0519 0.504313 +196.0753 1.051912 +204.0554 1.150872 +204.0684 0.516697 +205.0759 8.290875 +206.0835 0.95109 +211.0633 0.257442 +213.0336 0.269471 +221.0466 0.319551 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9705 0.126639 +63.9624 0.134381 +77.9652 0.126352 +78.973 0.930106 +79.9811 0.991044 +93.9604 0.283934 +106.0662 6.846071 +107.0502 0.170642 +170.0281 100 +171.0122 0.756985 + +# SampleName = Vigabatrin +# InChI = InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) +# InChIKey = PJDFLNIOAUIZSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0863 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000001000001000000001000010000001100000100011001011011000000100000001100100111111010010000000000000000000000000000 +53.0021 0.139563 +53.0384 0.106928 +65.0384 0.136634 +67.0541 8.558487 +69.0697 0.438376 +70.0651 0.141676 +71.049 100 +85.0645 0.146592 +95.049 3.037565 +112.0756 0.108961 +113.0595 25.197035 +130.0861 0.876577 + +# SampleName = Norsertraline +# InChI = InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2 +# InChIKey = SRPXSILJHWNFMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030840000022180902 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0654 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000001001001000000000010111010001100000100010010000000110000000001101101100011010011101000000000000000000000000000 +91.0541 1.762938 +115.054 0.242398 +129.0697 4.916404 +158.976 8.655656 +196.9917 0.212768 +275.0386 100 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803999996738639 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.9934 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.9189 100 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016244000022425098 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0775 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +144.0818 100 + +# SampleName = Sarafloxacin +# InChI = InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) +# InChIKey = XBHBWNFJWIASRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026155999989896372 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1311 +# NumPeaks = 341 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111011111010111111100111111101111111111011111000000000000000000000000000 +50.0151 5.667355 +51.023 5.783913 +52.0182 1.184217 +53.0022 6.645599 +53.0386 4.444298 +55.0178 0.557759 +56.0495 5.626089 +57.0135 31.164297 +58.0651 1.043185 +59.0291 2.141816 +61.0073 1.973774 +62.0151 8.552805 +63.0229 28.658166 +64.0181 1.054673 +64.0308 0.432428 +65.0022 0.440427 +65.026 0.287335 +65.0386 3.916369 +66.0465 0.551337 +68.0057 1.055663 +68.0495 1.007707 +69.0135 1.028328 +69.0446 0.371896 +70.0213 2.72059 +70.0652 0.367866 +71.0292 1.327699 +74.0151 20.917215 +75.0229 82.800291 +76.0181 4.107618 +76.0307 3.615516 +77.0022 2.033959 +77.0385 7.396835 +78.0338 2.801414 +78.0465 1.905263 +79.0178 0.382407 +79.0415 0.447783 +81.0135 17.015917 +82.0088 1.41944 +82.0213 2.958612 +83.0291 34.521609 +84.037 2.690983 +86.015 2.79771 +87.0105 1.159978 +87.023 8.402713 +88.0182 4.51409 +88.0307 3.193788 +89.0386 36.143062 +90.0339 2.467425 +90.0465 2.617438 +91.0416 0.420656 +91.0542 3.326881 +92.0057 0.233173 +92.0256 0.476422 +92.0495 0.380175 +93.0136 1.789118 +94.0214 5.441078 +95.0292 5.837545 +95.0492 11.750327 +96.0243 0.446238 +96.037 5.091871 +96.0444 4.150999 +97.0324 0.255735 +97.0448 0.458032 +98.0152 3.666025 +98.04 0.344649 +99.0229 11.909618 +100.0182 5.954297 +101.0197 0.541903 +101.0386 6.116824 +102.0339 4.405802 +102.0465 8.765094 +103.0416 1.321986 +103.0543 1.853292 +104.0495 2.579513 +105.0135 6.03741 +105.0447 8.753868 +106.0089 1.000766 +106.0213 5.371527 +107.0292 100 +108.0244 5.106157 +108.037 10.229898 +109.0448 10.109694 +110.0153 0.491275 +110.04 0.481317 +111.0103 0.235303 +111.0229 1.081881 +112.0181 0.471233 +112.0319 0.920444 +113.0261 0.965946 +113.0395 7.286563 +114.0339 6.408726 +115.0416 4.25271 +115.0543 4.964647 +116.0495 3.573706 +117.0573 1.420995 +118.0213 0.260981 +118.0288 0.949569 +119.0294 1.108605 +119.0492 4.339728 +120.0371 10.227024 +120.0444 1.453263 +121.0323 1.348179 +121.0448 2.461644 +122.0401 8.850093 +123.023 4.192015 +123.0353 13.708636 +124.0182 1.763455 +125.0198 1.032769 +125.0387 2.336265 +126.034 6.925801 +127.0417 3.099932 +128.0495 17.013823 +129.0447 16.652813 +129.0573 2.104334 +130.0086 0.268423 +130.0401 4.904419 +130.0653 1.390993 +131.0292 10.579746 +132.0245 7.944 +132.037 2.083385 +133.0323 3.952524 +133.0448 12.321422 +134.0401 11.321532 +134.0602 1.24636 +135.0479 5.233318 +136.031 0.280076 +136.0559 0.560068 +137.0388 2.448317 +138.0112 0.490178 +138.0338 1.722886 +138.0467 0.247314 +140.0269 0.578341 +140.037 0.943302 +140.0496 2.801762 +141.0447 0.389291 +141.0574 1.526666 +142.0219 0.257813 +142.0527 0.432845 +142.065 0.892065 +143.0293 1.1603 +143.0604 0.325512 +144.037 4.24263 +144.0445 1.511902 +144.0558 1.06017 +145.0323 1.431253 +146.0401 11.200874 +146.0527 1.2174 +146.0602 1.525962 +147.0235 2.495572 +147.0353 3.334944 +147.0479 1.982482 +148.0183 0.443473 +148.0309 0.419397 +148.0557 8.290614 +149.0197 1.240759 +149.0387 5.456529 +149.0511 0.999191 +150.0344 2.338919 +150.0465 3.512063 +151.0355 6.688057 +151.042 0.992006 +151.0547 0.354239 +152.0306 0.476671 +152.0505 1.753069 +152.0623 0.365424 +153.0447 3.637225 +153.0577 0.247147 +154.0401 5.805742 +155.0293 7.865195 +155.0604 3.586085 +156.0245 0.989143 +156.0371 3.6726 +156.0437 0.442411 +156.0682 0.564971 +157.045 12.868671 +157.052 1.045383 +158.0402 17.43051 +159.048 1.136296 +160.0433 1.112181 +161.0387 10.515229 +162.0276 0.909033 +162.0342 1.480826 +162.0464 3.359614 +162.0717 0.245719 +163.042 1.242251 +163.0543 7.489614 +164.0433 0.579746 +164.0497 5.108885 +165.045 0.963723 +166.0219 0.258844 +166.0526 1.043156 +167.0291 1.190221 +167.0492 1.177777 +168.0371 13.41784 +168.0442 1.089339 +169.0324 1.597307 +169.0448 2.652081 +169.065 2.166272 +170.0403 1.567467 +170.0528 8.184601 +170.0597 0.568568 +171.048 1.436179 +171.0548 0.282957 +172.0559 1.444627 +173.0194 0.813668 +173.0511 8.349377 +174.0275 1.016058 +174.0343 1.996391 +174.0465 3.430262 +174.0589 1.263304 +175.0354 13.296735 +175.042 2.429482 +175.0539 1.783321 +176.0307 6.21691 +176.0431 0.562811 +176.0501 1.276301 +177.0451 0.885593 +177.0574 1.692225 +178.065 1.066239 +179.0292 11.604029 +179.0604 1.496871 +180.0245 0.944537 +180.0372 8.63861 +180.0449 0.679661 +181.0448 80.138195 +182.0401 22.704409 +182.0521 3.323791 +183.0483 2.427526 +183.0607 6.965368 +184.0321 1.150458 +184.0556 3.973218 +185.0634 1.310056 +186.0348 2.439907 +186.0476 2.261012 +187.042 1.24624 +187.0554 7.693378 +188.0429 6.156533 +188.0497 20.30873 +189.0384 0.904394 +189.0453 0.318325 +189.0576 4.148172 +190.0457 0.259722 +190.0652 2.693232 +191.0292 0.34876 +191.049 0.492823 +192.0371 3.419487 +192.0447 0.756103 +193.0325 2.70977 +193.0525 0.379033 +193.0648 2.190854 +194.0408 2.087941 +194.0527 6.783144 +194.0604 1.787728 +195.048 13.751664 +195.061 0.943591 +196.0558 7.281603 +196.0686 0.90114 +197.0511 4.820093 +197.0636 0.42646 +198.0273 1.799257 +199.0354 67.665005 +200.0307 9.100315 +200.0433 12.386673 +201.038 1.745575 +201.0508 27.785424 +202.0463 10.606535 +202.0649 2.414971 +203.061 1.804507 +204.0384 6.695875 +204.055 1.734776 +205.0453 3.253997 +206.0402 52.291492 +207.048 13.786707 +207.0603 1.695314 +208.0559 44.885661 +209.0636 7.911798 +210.0267 0.278681 +210.0584 1.022385 +210.0715 0.271688 +211.0428 2.275566 +211.0554 1.200407 +212.0272 1.976633 +212.0505 2.426775 +213.0378 4.197221 +214.0458 4.282326 +214.0569 0.325349 +214.0671 0.38066 +215.0415 1.913691 +215.0532 0.812788 +217.0325 1.403724 +219.0481 7.019275 +220.0557 6.663044 +221.051 4.920368 +221.0635 5.410429 +222.0471 2.850757 +222.0605 0.598823 +222.0714 5.624171 +223.0666 2.420332 +224.0309 3.427301 +225.0389 5.435825 +225.0499 0.949189 +225.0603 1.601398 +226.0464 88.115568 +227.0541 20.692963 +228.0629 0.869823 +229.0576 0.254503 +230.0406 1.231167 +231.048 0.247555 +232.0332 4.00853 +232.0448 0.479649 +232.0555 3.122057 +233.0513 5.313867 +233.0628 0.838785 +234.0589 4.921377 +234.0715 0.86368 +235.0661 1.112199 +236.0506 0.374604 +236.0739 0.329871 +237.0216 0.296819 +237.0386 1.211405 +238.0466 1.819319 +238.0664 1.524818 +239.053 2.465724 +240.0618 4.436039 +241.057 1.303839 +242.0641 0.272106 +243.0489 1.274469 +244.057 0.365537 +246.0458 0.319821 +247.0668 3.038908 +252.0495 1.795136 +252.0612 0.577088 +253.058 2.31804 +254.0651 1.052184 +255.0492 0.278618 +256.0571 1.020972 +257.0284 0.959034 +258.0357 0.349936 +259.0667 0.426327 +260.0743 0.460609 +261.0697 0.289318 + +# SampleName = Vigabatrin +# InChI = InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) +# InChIKey = PJDFLNIOAUIZSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0863 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000001000001000000001000010000001100000100011001011011000000100000001100100111111010010000000000000000000000000000 +53.0022 1.810308 +53.0385 4.00722 +53.9973 0.271224 +54.0098 0.159434 +57.0698 0.242256 +65.0385 5.609685 +67.0541 35.984828 +67.9891 0.240667 +70.065 0.213542 +71.049 100 +95.049 0.909842 + +# SampleName = delta9-Tetrahydrocannabinol +# InChI = InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 +# InChIKey = CYQFCXCEBYINGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000010100000011010001001000111110100000001101000000010101011101011010010101101111000000000000000000000000000 +55.0541 0.378838 +57.0699 0.331438 +67.0542 0.357568 +69.0699 2.122888 +71.0855 0.665818 +79.0542 0.583431 +81.0699 10.739014 +83.0491 0.233765 +83.0856 0.496295 +91.0542 0.48108 +93.07 13.810899 +95.0856 0.716947 +97.0649 0.246929 +97.1012 0.850196 +101.0598 0.131548 +105.0697 0.11352 +107.0856 4.509692 +109.1013 6.088752 +111.0441 1.475402 +111.1169 1.117605 +119.0855 0.165035 +121.0648 0.214304 +121.1012 2.263478 +123.0441 1.000653 +123.1169 4.472002 +125.0961 0.144101 +129.0547 0.151336 +131.0855 0.199302 +133.1013 0.14332 +135.1169 22.58524 +136.1249 0.260776 +137.0598 0.414963 +139.1118 5.27783 +147.1169 0.123385 +149.0596 0.233721 +149.0962 0.726696 +151.0754 0.464839 +157.1224 1.045235 +163.0756 0.261253 +165.0912 0.784704 +167.1068 0.652746 +171.0806 0.158439 +175.0754 0.122987 +177.0915 0.163121 +177.1275 0.852382 +179.1069 0.267298 +181.1224 8.033136 +185.1174 2.277305 +189.0907 0.308534 +193.1225 36.268471 +199.1485 0.197855 +205.1225 0.472062 +205.1589 0.127622 +207.1382 5.499565 +215.1434 0.130551 +217.1225 2.037734 +217.1581 0.25602 +219.1382 1.863763 +221.1538 9.811878 +227.1431 0.918451 +229.1593 0.310559 +231.1382 4.487976 +231.1746 0.245549 +233.1538 10.729911 +235.1694 11.122869 +241.159 0.608629 +245.1539 2.036574 +245.1896 0.218788 +247.1695 3.596344 +255.1739 0.253163 +257.19 0.135676 +259.1695 23.423476 +269.2266 0.182383 +273.1851 2.432059 +287.2374 0.463447 +297.2216 2.624786 +315.2321 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.072 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +69.0447 1.681444 +83.024 0.110745 +96.0557 6.058136 +97.0397 0.258958 +108.0556 0.258865 +109.0271 0.110502 +110.0714 0.361967 +120.0557 0.288879 +124.0506 80.564521 +137.0823 1.329009 +142.0613 1.706367 +149.0461 0.140599 +181.0721 100 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03356400000598114 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1245 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +57.0345 100 +58.0298 26.361797 +59.0138 12.106653 +68.0142 2.256974 +82.0298 2.840401 +84.0454 19.92834 +85.0169 1.673438 +93.0346 2.53634 +102.0348 2.420581 +111.0197 2.300302 +116.0506 10.834514 +121.0295 4.899703 + +# SampleName = Oxolinic acid +# InChI = InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) +# InChIKey = KYGZCKSPAKDVKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015480000001844019 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.071 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000100000000000000001000010000001000000000000001001100000010100010000001111110001000100111000001111001100000001111110011110101011111111111111000000000000000000000000000 +103.0541 0.146586 +106.0288 0.124498 +115.0542 0.283264 +117.0573 0.12531 +118.0651 3.15703 +130.0652 3.697384 +132.0808 0.418691 +133.0282 0.144276 +142.0651 1.395879 +143.0491 0.239501 +146.06 3.334625 +148.0393 5.900069 +158.0237 1.392873 +158.0601 9.647937 +160.0393 5.558771 +163.0265 0.210382 +170.0601 1.192072 +172.0393 4.499186 +173.0472 1.082828 +174.0551 0.160908 +176.0342 0.897694 +176.0707 2.505785 +177.042 0.137277 +177.0657 0.152433 +186.0185 0.164315 +186.055 2.48639 +187.0265 0.708454 +187.0627 0.927971 +188.0343 5.233531 +188.0706 3.394665 +198.055 0.184769 +199.063 0.122566 +200.0706 4.521448 +201.0421 2.207884 +204.0293 0.122725 +214.0134 0.746375 +214.0496 0.458022 +215.0214 4.687653 +216.0293 11.409095 +216.0656 9.842184 +229.0371 2.363626 +232.0603 0.161092 +233.032 2.72089 +234.0398 27.523563 +242.0446 0.273752 +244.0605 57.949353 +247.047 0.217546 +248.0556 0.188158 +262.071 100 + +# SampleName = N-tert-Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3 +# InChIKey = ZWXQPERWRDHCMZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000010000000000000000001000000110100001010110000000000000000000000000000000 +53.0022 0.159911 +57.0699 44.360898 +60.0808 100 +116.1434 9.632619 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.999997488790541E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.008 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +288.0137 0.178696 +316.0078 100 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.999997488790541E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.008 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.0337 1.35099 +80.0494 19.277739 +96.0443 4.895367 +104.0495 0.184799 +105.0447 1.22451 +105.0573 0.46699 +106.0287 0.928784 +107.0603 1.69667 +110.0601 0.429616 +119.0604 0.580085 +124.0393 3.272613 +131.0603 0.645226 +133.0522 3.206413 +135.0551 0.683557 +181.0759 2.296771 +182.0838 86.631397 +183.9756 27.767795 +192.0679 0.782846 +193.0761 0.512245 +193.96 0.250389 +194.0837 0.557586 +197.9551 0.109301 +207.0793 0.241559 +208.0869 14.392849 +208.9709 5.548428 +209.0947 100 +209.9786 0.216421 +210.0787 1.915362 +211.9705 3.504809 +236.0817 1.023783 +237.0896 1.964357 +243.9761 0.102189 +244.9835 0.50214 +258.9865 6.158035 +259.9944 18.606191 +261.0021 62.1179 +270.9864 1.792379 +285.9971 0.460993 +286.9813 1.186045 +287.005 1.824315 +288.013 53.894107 +288.9972 0.267076 +297.9969 0.863921 +298.9811 0.106229 +316.0079 72.272836 + +# SampleName = Mirtazapine +# InChI = InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 +# InChIKey = RONZAEMNMFQXRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026392000052055664 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1652 +# NumPeaks = 150 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +50.0151 7.917116 +51.0229 13.01594 +52.0181 1.863957 +52.0307 1.927396 +53.0022 4.524863 +53.0385 7.278892 +54.0338 0.960834 +55.0415 0.280988 +56.0494 6.433497 +57.0572 1.073509 +58.0651 2.845778 +62.015 2.878139 +63.0228 24.701877 +64.0181 2.937185 +64.0307 3.697103 +65.0385 57.454842 +66.0338 1.801761 +66.0464 1.933094 +67.0416 3.884233 +70.065 1.320408 +72.0807 2.341078 +74.015 2.862484 +75.0228 9.281164 +76.0181 1.046509 +76.0306 4.250468 +77.0384 10.032928 +78.0337 8.326111 +78.0463 6.388154 +79.0415 2.080633 +79.0541 1.358468 +80.0493 2.619222 +81.0334 0.359579 +87.0228 2.752197 +88.0306 2.687117 +89.0385 36.69864 +90.0338 2.479047 +90.0464 5.812036 +91.0415 3.957538 +91.0541 14.920935 +92.0494 4.067986 +93.0573 1.432742 +95.049 17.707807 +96.0443 4.943078 +98.015 1.422217 +99.0228 4.043521 +101.0384 1.207619 +102.0463 11.28848 +103.0415 1.047983 +103.0541 9.887516 +104.0493 2.97218 +105.0446 12.249744 +108.0442 0.253225 +110.06 1.91126 +113.0384 10.002707 +114.0337 1.679607 +114.0463 4.751323 +115.0541 50.621509 +116.0493 4.839606 +116.062 1.151332 +117.0447 0.861536 +117.0571 4.154747 +117.0698 0.26658 +118.0411 1.023499 +118.0523 1.587637 +119.0489 1.21136 +119.0602 0.798883 +122.0604 0.257083 +125.0385 6.3268 +126.0463 17.573782 +127.0415 3.529644 +127.0541 5.773387 +128.0493 3.271136 +128.0618 7.028004 +129.0446 4.931838 +129.0572 1.897445 +130.065 8.681185 +131.0605 1.99705 +131.0728 0.298797 +132.0569 2.077871 +134.06 0.423942 +137.0387 1.777715 +138.0463 3.351006 +139.0541 100 +140.0493 37.529983 +140.0616 8.61532 +141.0571 3.589428 +141.0696 2.329748 +142.0525 0.342416 +142.0649 0.86842 +143.049 0.488259 +143.0602 0.231641 +143.0726 0.776187 +144.0807 0.391671 +145.0648 2.393828 +146.0598 1.729724 +149.0383 1.748495 +150.0463 29.352094 +151.0417 2.103659 +151.054 6.476543 +152.0497 2.622282 +152.0619 40.786411 +153.0446 1.4241 +153.0572 6.562492 +153.0697 2.066129 +154.0651 1.72318 +155.0602 7.200489 +156.057 0.353783 +163.0541 13.283266 +164.0493 13.511108 +164.0612 2.853619 +165.0572 6.999884 +165.0695 3.04453 +166.065 56.531776 +167.0605 1.109715 +167.0728 18.643857 +168.0567 1.206737 +168.0681 3.772884 +168.0802 2.029147 +169.0646 18.21562 +170.0598 4.051759 +175.0413 0.365578 +176.049 0.30193 +176.0619 1.331745 +177.0571 8.166114 +178.0649 5.746496 +179.0602 12.700242 +179.0723 2.448279 +180.0554 0.904627 +180.0804 3.155812 +183.0678 1.908466 +184.0753 1.451372 +188.0493 1.112393 +189.0573 0.494756 +189.0696 0.869388 +190.0649 8.250947 +191.0602 6.234197 +191.0727 3.012335 +192.068 46.855787 +193.0759 19.420996 +194.0599 1.176601 +194.0837 3.481828 +203.0723 0.315509 +204.0555 0.951653 +204.0812 0.297959 +205.0759 4.263912 +206.084 0.277411 +214.0648 0.516922 +216.0677 0.934301 +217.0759 1.3721 +218.0837 1.527714 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018435999976418316 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.139 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +51.0228 0.259428 +56.0494 0.966267 +59.0365 4.129279 +63.0228 0.942696 +65.0385 27.38025 +74.0599 20.376553 +91.0541 100 +103.054 0.244643 +115.054 0.372196 +117.0572 0.122733 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016244000022425098 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0775 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +144.0817 100 + +# SampleName = N-tert-Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3 +# InChIKey = ZWXQPERWRDHCMZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000010000000000000000001000000110100001010110000000000000000000000000000000 +53.0022 44.851652 +53.9975 7.214276 +55.0541 4.64672 +57.0699 100 +86.9687 3.412351 + +# SampleName = Norclozapine +# InChI = InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 +# InChIKey = HESZUPIXRNZIOI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1215 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000101000010000000000010000001000010000000000010000000000001111110100111001100000011110111010001100000111110010011010111011000101101101101011010011101000000000000000000000000000 +56.0494 0.453071 +63.0228 0.117097 +68.0494 0.272949 +70.065 6.864594 +71.0603 1.036112 +81.0334 0.126163 +85.076 0.199002 +87.0916 0.131759 +90.0337 1.82115 +98.9994 0.336722 +123.9948 2.407221 +132.068 0.213201 +164.0493 1.161837 +165.057 0.407048 +167.073 0.100774 +181.0758 0.177171 +183.0676 0.193968 +191.0602 1.694826 +192.0679 100 +193.0764 0.198252 +194.0837 0.604324 +195.0549 0.110417 +200.0259 1.926504 +201.0345 0.155385 +205.0759 0.293141 +206.0836 0.489828 +207.0916 0.251158 +208.0868 0.1373 +208.0993 0.373521 +209.0708 1.355042 +209.0943 0.192514 +213.0336 0.116091 +214.0418 0.108948 +215.0366 0.392096 +217.076 0.202196 +218.0836 1.652783 +219.0665 0.670058 +219.0917 0.22015 +220.0868 0.794808 +226.0291 5.342246 +227.0369 8.752078 +228.0446 0.825117 +229.0526 0.652761 +233.0944 0.181902 +234.1024 1.145652 +235.1102 0.530245 +239.0368 0.249959 +240.0444 0.422004 +241.0402 0.115761 +241.0525 0.28449 +243.0558 0.109762 +243.0682 0.196229 +244.0636 0.398398 +246.1025 0.312341 +252.0451 0.139618 +253.0397 0.496195 +253.0525 1.887279 +254.0476 0.467719 +254.0604 0.263505 +255.0554 0.622394 +255.0683 0.159853 +260.1179 0.17183 +266.0474 0.100532 +268.0638 0.29724 +269.0704 0.137562 +270.079 8.382195 +280.0632 0.522858 +281.0704 0.159562 +294.0795 0.242432 +296.0946 1.034761 + +# SampleName = Norsertraline +# InChI = InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2 +# InChIKey = SRPXSILJHWNFMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030840000022180902 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0654 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000001001001000000000010111010001100000100010010000000110000000001101101100011010011101000000000000000000000000000 +91.0541 4.213801 +115.0541 0.717037 +128.0618 0.12953 +129.0697 17.557402 +158.9761 100 +162.023 0.377801 +196.9917 1.256054 +205.101 0.354582 +212.0384 0.282588 +240.0698 1.340748 +275.0386 1.541568 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.1663 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +137.0607 0.17112 +220.0614 0.563944 +331.1661 100 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +57.0696 0.120901 +145.0259 0.234287 +236.0516 3.302377 +238.0471 2.82238 +256.0577 100 +258.0616 0.203251 +266.0419 0.334361 +270.0731 0.652388 +284.0527 28.363881 +289.0768 0.196297 +298.0683 0.188712 +309.0829 0.988332 +329.0892 0.578611 +337.078 5.804306 +357.0843 2.79364 +359.0799 54.342031 +377.0905 11.926159 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +50.015 0.159899 +51.0228 0.12963 +55.0179 1.222107 +55.0542 0.226791 +65.0386 4.978783 +67.0542 3.033904 +77.0386 0.348 +91.0542 23.091869 +95.0491 1.367034 +105.0447 0.194293 +108.057 0.278697 +109.0648 34.505656 +119.0604 100 +155.0161 87.415067 +172.0425 0.398631 + +# SampleName = Norsertraline +# InChI = InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2 +# InChIKey = SRPXSILJHWNFMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030840000022180902 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0654 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000001001001000000000010111010001100000100010010000000110000000001101101100011010011101000000000000000000000000000 +91.0541 3.325383 +115.054 0.383434 +122.9995 1.471722 +124.0073 0.287043 +125.0151 0.242297 +128.0619 1.569521 +129.0697 14.551337 +132.9604 0.193897 +155.0602 0.355435 +158.9761 100 +162.0229 1.021706 +196.9915 0.61451 +204.093 0.105343 +205.1009 1.113951 +212.0383 0.262264 +225.0462 0.457495 +240.0696 0.720596 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.072 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +52.0183 2.325019 +53.0135 0.562278 +54.0213 30.589234 +54.0339 3.993968 +55.0291 9.046941 +57.0448 5.283623 +58.0288 0.576203 +65.0135 0.254556 +66.0213 3.616781 +67.0291 18.700013 +68.0131 1.740928 +68.037 9.277021 +69.0448 100 +70.0289 0.369187 +79.0291 1.018918 +80.0132 0.973206 +81.0084 0.614367 +81.0322 0.351572 +81.0448 3.146983 +82.0163 5.735878 +83.0242 0.487611 +93.0449 0.270514 +94.0401 7.07989 +95.0241 1.749601 +96.0557 4.939583 +97.0398 0.313567 +109.0272 20.511059 +121.0509 1.827365 +124.0509 1.614455 + +# SampleName = Oxolinic acid +# InChI = InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) +# InChIKey = KYGZCKSPAKDVKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015480000001844019 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.071 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000100000000000000001000010000001000000000000001001100000010100010000001111110001000100111000001111001100000001111110011110101011111111111111000000000000000000000000000 +50.0151 27.270863 +51.0104 1.132134 +51.023 18.029535 +52.0182 26.282623 +53.0022 13.953219 +53.0386 5.180042 +53.9975 0.23424 +54.0339 1.008822 +55.0179 1.030877 +56.0495 0.121029 +61.0073 5.120611 +62.0151 14.515431 +63.023 36.103664 +64.0182 2.184698 +64.0308 1.044693 +65.0386 29.444193 +66.0101 0.991907 +66.0338 0.212351 +66.0465 2.084914 +67.0417 0.201718 +68.0131 6.783097 +68.9971 2.040155 +74.0151 51.694749 +75.0103 24.756792 +75.0229 100 +76.0181 20.989835 +76.0307 10.859197 +77.0021 3.376796 +77.0385 11.402954 +78.0338 6.102945 +78.0464 1.40024 +79.0179 1.039795 +79.0541 0.145152 +80.0131 0.802313 +80.0494 0.453263 +81.0335 1.008034 +86.0151 4.620391 +87.023 16.380128 +88.0182 11.678018 +88.0307 2.798703 +89.0386 17.674835 +90.034 1.129577 +90.0464 3.362983 +91.0179 0.285232 +91.0417 0.925634 +91.0542 4.320285 +92.0257 0.423077 +92.0494 0.159153 +94.0413 0.498913 +95.0492 14.862933 +96.0444 4.52344 +99.0103 1.410023 +100.0182 2.85196 +101.0261 6.456952 +102.0338 9.762255 +102.0464 3.10093 +103.0178 1.985962 +103.0416 1.009654 +103.0542 3.526998 +104.0131 0.469291 +104.0495 1.968282 +105.0336 1.299641 +105.0448 11.715949 +106.0287 0.261704 +113.0386 0.623546 +114.0339 13.641079 +115.0416 1.414961 +115.0543 1.042508 +116.0494 1.734556 +117.0573 4.071306 +118.0286 0.166137 +118.0652 0.174026 +119.0128 8.804604 +119.0365 0.533567 +120.0206 2.293777 +120.0446 0.884045 +128.0131 0.249553 +128.0495 1.010169 +129.0447 1.078519 +129.0571 0.144754 +130.0289 1.882036 +130.04 2.255071 +130.0652 1.883729 +131.0365 0.166858 +132.0205 0.650472 +132.0446 1.402344 +133.0284 3.484532 +134.0602 0.186477 +140.0493 0.156793 +142.0288 0.223388 +146.0603 0.15245 +149.0347 0.160957 +151.0261 0.130753 +158.0239 0.147646 +164.0105 0.424452 +172.0394 1.141084 +186.0182 0.531006 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049496000002591245 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0574 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +65.9986 1.259676 +66.0098 0.138264 +67.0302 0.63236 +68.0143 0.13801 +79.0177 2.690111 +80.0255 0.215959 +92.0254 0.294887 +94.0411 8.800914 +107.0124 0.432999 +109.0283 0.344145 +120.0205 0.458354 +121.0283 0.812558 +122.0361 55.800392 +123.0395 0.189751 +124.0153 0.179191 +135.0076 5.377469 +135.0314 2.773005 +136.0391 1.863949 +140.0466 1.706159 +164.0342 100 +165.0309 0.11739 +179.0576 68.705032 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04365200004485814 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.1555 +# NumPeaks = 209 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +53.0021 0.107976 +55.0178 0.693505 +56.0495 0.384102 +58.0651 12.585875 +68.0494 0.123187 +68.9971 0.353459 +69.0334 0.423523 +70.0651 1.525773 +71.0127 0.4012 +71.0366 0.363567 +72.0444 0.985066 +72.0807 0.16111 +74.06 0.598414 +80.0495 0.101538 +81.0335 0.182329 +82.0651 0.343929 +83.0127 3.198487 +84.0444 1.622268 +86.06 9.959121 +97.0285 0.772366 +98.0601 36.801598 +99.0076 0.436091 +100.0755 0.601152 +107.0127 0.515025 +109.0284 1.152925 +110.06 0.110211 +111.0078 0.116445 +114.0551 0.32433 +123.0077 1.558437 +124.0394 0.441646 +124.0757 0.293709 +125.0234 1.718348 +126.055 11.197784 +127.0542 0.339323 +128.0705 1.163775 +135.0077 1.173142 +137.0234 1.048781 +139.0263 0.442335 +140.0706 0.44509 +141.0182 0.811174 +142.0499 0.334111 +144.0656 0.396976 +145.0651 0.715265 +150.0551 0.115645 +151.0026 1.126527 +152.0343 1.008288 +152.0707 2.6998 +153.0183 3.155517 +154.0499 32.737675 +155.0339 0.454175 +156.0656 0.652236 +157.0371 0.37713 +159.0803 0.11955 +162.0546 0.118411 +163.0024 0.171066 +166.0499 0.135686 +166.9976 0.957069 +168.0658 0.31032 +169.0132 0.946013 +169.0609 0.107299 +170.0447 1.128775 +170.081 0.300488 +172.0604 4.901603 +173.0598 2.32056 +174.0676 1.901968 +175.0755 1.287184 +178.05 0.488751 +178.9975 1.944697 +180.0655 7.62457 +181.0132 1.447915 +181.0372 0.158801 +182.0812 0.369244 +183.0291 0.169246 +185.0597 0.518127 +186.0676 0.393653 +187.0755 2.874215 +194.0449 0.34893 +195.0802 0.849543 +196.0606 2.072187 +197.0598 0.476096 +198.0762 7.742297 +199.075 0.352231 +200.0468 0.447962 +201.0547 100 +203.0705 0.797175 +206.045 0.461263 +208.0606 13.134572 +211.0754 3.45818 +213.0547 19.853374 +214.0624 1.480812 +215.0705 0.534004 +217.0131 0.287009 +219.0657 0.265853 +221.0594 0.351517 +223.0755 1.813292 +224.0557 0.603161 +225.0546 0.498605 +225.0916 0.251264 +226.0711 10.950499 +227.0704 1.298488 +229.0497 1.493295 +229.0859 0.356611 +231.0651 0.852196 +235.0754 1.234162 +237.0545 0.957828 +237.0908 0.130507 +239.0342 1.099489 +239.0704 12.509891 +240.0414 0.408351 +241.0497 2.646767 +241.0861 0.391422 +242.0571 1.025255 +243.0653 0.428676 +247.0758 0.560815 +249.0545 0.702757 +251.0705 2.295095 +252.0413 0.642692 +253.0496 1.352948 +253.0859 0.931035 +254.0574 0.455212 +255.0653 2.256695 +256.0732 0.82595 +257.0445 6.658536 +257.0808 3.455052 +258.0525 2.575599 +259.0603 1.373536 +261.0548 0.383377 +263.0704 4.800924 +265.0499 0.848429 +265.0864 0.807492 +266.0578 0.743964 +266.1177 0.102587 +267.0653 16.553266 +268.0367 6.19754 +269.0433 0.123039 +269.0809 1.980736 +270.0524 0.951142 +271.0601 0.712859 +273.0759 5.998932 +275.07 0.165854 +277.049 0.523188 +278.0575 0.161711 +279.0653 11.155567 +281.0448 1.766079 +281.0808 1.608013 +283.0602 65.416796 +285.0759 6.959586 +289.0495 0.908789 +291.0652 5.884322 +292.0363 0.430513 +293.0444 0.49297 +293.0805 1.029581 +294.0523 1.588883 +295.0602 2.853058 +297.0757 2.1474 +297.0995 2.10367 +299.0551 0.149075 +301.0707 3.301546 +306.0515 0.305581 +306.1136 0.157137 +307.0602 16.195266 +308.0679 0.857209 +309.0758 4.188955 +310.0469 0.131197 +311.0551 0.448802 +311.092 0.119922 +312.1231 8.837794 +313.0707 0.398662 +315.0863 0.4899 +317.0446 2.378561 +319.0604 4.588876 +320.0315 1.01629 +321.0392 0.615392 +321.075 0.475291 +322.0473 8.22772 +323.055 0.445262 +325.0708 2.310754 +330.1324 0.102721 +334.0478 0.311453 +334.1076 0.508876 +335.0551 15.130525 +336.1233 0.417466 +337.0707 53.285261 +338.0421 0.167344 +345.0401 0.533171 +347.0545 0.713573 +347.0782 0.420171 +348.0259 0.517486 +348.086 0.28839 +350.0422 34.153282 +352.0816 0.402559 +352.1188 0.704459 +353.0656 4.525488 +362.1026 1.574788 +363.05 8.756864 +364.1187 0.157818 +365.0658 46.427435 +375.0738 1.35421 +376.0816 2.308779 +378.0615 0.127668 +379.1053 0.18599 +380.1132 2.101958 +381.0606 9.082201 +390.0974 1.100832 +391.1047 1.028468 +393.0842 1.38449 +408.1079 3.381164 +426.1183 8.877715 +444.1293 0.170081 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.072 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +52.0183 11.923998 +53.0134 3.249986 +54.0213 96.612759 +54.0339 5.993626 +55.0291 26.531661 +56.0369 1.418473 +57.0448 13.634384 +65.0135 1.698375 +66.0213 12.110021 +67.0291 38.739835 +68.0132 6.762865 +68.0369 17.134744 +69.0448 100 +80.0132 1.139657 +81.0084 7.488568 +81.0448 1.921247 +82.0162 6.890893 +94.0401 8.804475 +95.0242 1.862934 +109.0272 11.894244 +121.0509 1.177172 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049496000002591245 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0574 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +122.0361 1.08842 +140.0467 0.125492 +164.0341 4.289281 +179.0575 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049496000002591245 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0574 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +122.036 0.697578 +140.0466 0.108033 +164.0341 3.086578 +179.0575 100 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.999997488790541E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.008 +# NumPeaks = 151 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +50.0151 43.775362 +51.023 30.318823 +52.0182 5.6944 +52.0308 6.746373 +53.0022 2.553013 +53.0386 31.569774 +54.0339 1.661966 +55.0178 1.895183 +55.0416 0.309075 +61.0073 3.463066 +62.0151 12.648408 +63.0229 31.348033 +64.0182 6.667962 +64.0307 3.115488 +65.0022 5.4452 +65.0386 9.475558 +66.0464 5.829945 +67.0417 2.318596 +74.015 18.119437 +75.0229 53.737025 +76.0181 8.205517 +76.0307 33.16565 +77.0385 44.211192 +78.0338 52.160518 +78.0464 22.632607 +79.0177 1.068682 +79.0416 10.544896 +80.0494 8.22823 +81.0335 4.83 +82.0289 0.271913 +86.015 4.624275 +87.0229 11.349516 +88.0181 6.316236 +88.0307 9.375477 +89.0385 41.630803 +90.0338 2.168958 +90.0464 6.842892 +91.0179 0.366366 +91.0417 2.765435 +91.0542 3.095458 +92.0368 0.26371 +92.0494 1.133524 +92.9334 1.279757 +93.0572 0.260395 +94.0413 3.097429 +95.0366 3.71117 +95.0491 73.036736 +96.0443 40.895791 +98.0151 3.282868 +99.0103 1.259147 +99.0229 13.275535 +100.0182 4.485218 +100.0307 5.146801 +101.0386 9.62809 +102.0338 7.205649 +102.0464 20.977724 +103.029 1.168361 +103.0416 8.155928 +103.0542 10.632284 +104.0494 42.495862 +105.0447 57.980344 +106.0287 0.363672 +110.06 0.574862 +111.0228 1.304619 +111.0313 0.450966 +112.018 1.381231 +112.0307 1.504502 +113.0385 22.984911 +114.0338 10.974113 +114.0464 3.781575 +115.0292 1.908375 +115.0416 4.795468 +115.0542 10.344013 +116.0494 3.142446 +117.0573 6.786597 +117.0697 0.958716 +119.0491 7.284388 +120.0445 1.787837 +121.0396 0.498482 +125.0386 21.065232 +126.0464 60.864247 +127.0416 18.904987 +127.0542 37.786201 +128.0495 40.328654 +128.0619 5.236702 +129.0447 39.459104 +129.0573 7.491974 +130.0399 7.675934 +130.0525 1.641161 +130.0651 11.684981 +131.0491 0.304414 +131.0604 1.044379 +132.0446 0.342807 +132.0569 0.547752 +133.0524 0.44116 +134.0599 0.295627 +135.0313 0.42246 +137.0386 13.585064 +138.0339 5.258857 +138.0463 2.757114 +139.042 2.096544 +139.0542 16.191258 +140.0494 21.247093 +141.0573 5.625359 +142.0526 3.759147 +142.0649 0.292063 +143.049 4.186683 +144.0443 1.263604 +145.0648 17.651749 +146.06 10.211522 +147.0551 0.342103 +151.0416 5.907201 +152.0495 32.974405 +153.0447 14.045224 +153.0573 40.937551 +154.0401 3.175661 +154.0651 58.649633 +155.0603 52.041694 +156.0442 0.943565 +156.057 0.375878 +157.0524 2.433356 +158.0476 0.340168 +161.0468 1.079842 +162.042 0.304644 +164.0494 19.698513 +165.0451 2.621108 +165.0572 8.036295 +166.0527 4.950181 +166.0648 2.860797 +167.0604 0.350886 +167.0731 0.582002 +168.0682 0.987156 +170.06 21.871094 +171.0552 4.297813 +177.0447 8.039607 +178.0525 7.119712 +179.0603 100 +180.0557 6.689486 +180.0681 8.586896 +181.076 7.309054 +182.955 1.335911 +185.0472 5.15348 +186.0425 0.414054 +190.0521 0.585612 +191.0601 1.194183 +192.0681 0.463833 +195.0553 1.125802 +206.0713 9.493116 +207.0792 1.079151 +210.0424 4.475928 +212.0578 1.058575 + +# SampleName = Sarafloxacin +# InChI = InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) +# InChIKey = XBHBWNFJWIASRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026155999989896372 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1311 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111011111010111111100111111101111111111011111000000000000000000000000000 +299.097 0.179427 +342.1414 5.477753 +368.1202 2.286256 +386.131 100 + +# SampleName = Isoxaben +# InChI = InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +# InChIKey = PMHURSZHKKJGBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016752000021824642 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.1809 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000010000000110010000010011101100001000000010111111001110111100000101010011111010111110111111111111000000000000000000000000000 +85.1011 1.371324 +165.0545 57.431512 +170.1173 0.109608 +222.0757 0.302411 +333.1805 100 + +# SampleName = Mirtazapine +# InChI = InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 +# InChIKey = RONZAEMNMFQXRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026392000052055664 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1652 +# NumPeaks = 106 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +56.0494 1.21101 +57.0572 0.727845 +58.065 3.626968 +65.0385 5.543606 +67.0415 0.224099 +70.065 3.372401 +72.0807 27.813206 +78.0337 0.70844 +79.0415 0.112766 +79.0541 0.269288 +80.0493 1.134321 +85.0759 0.32453 +89.0384 0.239683 +90.0338 0.436346 +91.0541 3.791767 +92.0493 4.63573 +93.0572 0.235574 +95.0603 0.192677 +96.0442 1.379201 +103.054 1.079319 +104.0493 0.348496 +104.0618 0.114776 +105.0444 0.15572 +105.0697 2.078841 +106.065 0.264217 +107.0602 0.956498 +110.0599 11.013576 +115.0541 7.523562 +116.0493 2.412495 +116.062 0.320035 +117.0445 2.473072 +117.0571 0.793538 +117.0697 0.963315 +118.0524 0.454299 +119.0603 0.36509 +121.0759 0.232354 +127.0542 0.103719 +128.0492 0.320656 +128.0619 0.438945 +129.0697 0.607555 +130.065 2.66424 +131.0603 1.413524 +131.0728 2.373804 +132.0679 0.307976 +132.0805 0.365393 +133.0759 0.712885 +133.0885 0.360028 +134.0599 0.323024 +135.055 1.687349 +139.0539 0.269312 +140.0491 0.23077 +141.0697 2.011419 +142.0648 0.103694 +143.0728 0.245504 +144.0806 2.373812 +145.0643 0.115951 +146.0598 0.309953 +146.0963 0.282222 +151.054 0.855054 +152.062 0.850082 +153.057 0.589146 +153.0697 0.724457 +154.0649 1.014668 +155.0602 0.510762 +158.0963 0.101751 +165.0698 1.543258 +166.065 0.988646 +167.0728 11.076107 +168.0806 10.846149 +169.0646 1.64923 +177.057 0.885942 +178.0649 8.228705 +179.0609 1.201018 +179.0727 6.267136 +180.0691 0.504644 +180.0805 7.485655 +181.0758 0.7592 +181.0885 0.814005 +182.0961 1.120782 +190.0649 0.103409 +191.0727 1.432486 +192.0677 0.207688 +192.0806 1.176398 +193.0759 3.577823 +193.0886 0.266497 +194.0837 80.047198 +195.0914 100 +196.0755 1.164355 +203.0725 0.169456 +204.0804 0.288003 +205.0758 1.070669 +206.0715 0.444685 +206.0833 1.047159 +206.097 0.10452 +207.0914 2.294908 +208.0992 0.909802 +209.107 3.023502 +216.0805 0.108509 +217.0883 0.755705 +218.0834 0.625854 +219.0915 3.722917 +220.0992 0.289981 +221.107 0.458166 +223.1223 0.223746 +233.1067 0.600556 +235.1226 0.256557 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 7.755877 +63.9625 4.473414 +77.9655 4.288887 +78.9733 19.287153 +79.9812 35.010406 +80.9652 1.48241 +93.9604 13.072529 +106.0662 100 +107.0503 4.649382 +122.0612 3.622518 +170.0282 32.761733 +171.012 1.416471 + +# SampleName = Sarafloxacin +# InChI = InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) +# InChIKey = XBHBWNFJWIASRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026155999989896372 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1311 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111011111010111111100111111101111111111011111000000000000000000000000000 +58.0651 0.343404 +70.0651 1.350388 +258.0722 0.282203 +267.0931 0.252416 +272.0752 0.381319 +273.0832 0.740408 +279.0932 0.212961 +280.088 0.145894 +281.0882 0.445765 +285.0833 3.890897 +293.0957 0.618178 +294.1035 0.701279 +297.082 0.269137 +299.0991 41.699404 +313.1021 0.11197 +322.1352 14.189467 +325.0781 0.16011 +325.1152 0.563844 +340.1257 2.62465 +342.1413 100 +343.0891 0.404186 +366.1257 0.261644 +368.1206 41.894407 +386.131 87.720923 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +51.0228 0.153255 +55.0179 1.186019 +65.0386 7.185556 +67.0542 3.440581 +77.0385 0.338501 +91.0542 68.946049 +94.0414 0.139269 +95.0492 1.334332 +108.057 0.289822 +109.0649 38.033509 +119.0604 100 +155.0162 9.991096 + +# SampleName = Mirtazapine +# InChI = InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 +# InChIKey = RONZAEMNMFQXRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026392000052055664 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1652 +# NumPeaks = 156 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +50.0151 5.089362 +51.0229 5.175926 +52.0181 1.032299 +52.0308 0.467925 +53.0385 5.948886 +54.0338 0.381266 +55.0417 0.233099 +56.0494 8.03697 +57.0572 3.035275 +58.0651 7.204673 +62.0149 1.311378 +63.0228 13.922846 +64.0181 1.634922 +64.0307 2.402766 +65.0385 87.750033 +66.0337 2.835665 +66.0464 2.239922 +67.0416 4.349514 +70.065 4.175879 +72.0807 12.069894 +74.0148 0.516795 +75.0228 3.064274 +76.0305 0.312306 +77.0384 7.130546 +78.0337 10.461754 +78.0464 3.042047 +79.0416 3.023853 +79.0541 2.166588 +80.0494 5.513701 +81.0333 0.479523 +87.0228 0.517575 +88.0306 0.361537 +89.0385 28.623356 +90.0337 6.164171 +90.0463 7.66301 +91.0416 4.818817 +91.0541 22.254516 +92.0494 11.614567 +93.0445 0.429772 +93.0572 3.036663 +95.049 14.514718 +96.0443 8.967449 +99.0228 0.992615 +101.0384 1.19861 +102.0463 5.467477 +103.0541 11.728898 +104.0494 3.779009 +104.0618 0.290736 +105.0446 8.998581 +105.0698 1.021743 +106.0653 0.348479 +107.0603 0.233722 +108.0442 1.398331 +110.0599 6.232748 +113.0385 1.916357 +114.0334 0.314368 +114.0463 1.906067 +115.0541 63.026427 +116.0494 8.301966 +116.0619 2.288875 +117.0446 3.233136 +117.0572 9.909027 +117.0696 0.969151 +118.0413 0.343381 +118.0523 3.935838 +118.0649 0.413493 +119.0488 0.88975 +119.0603 2.183119 +122.0601 0.322812 +125.0385 3.458384 +126.0463 9.000296 +127.0414 1.274683 +127.0541 7.211365 +128.0493 4.508504 +128.0619 9.90341 +129.0446 3.285395 +129.0572 4.349812 +130.065 20.275975 +131.0602 5.29043 +131.073 1.233608 +132.0568 0.895329 +132.0678 0.362056 +132.0807 0.419528 +134.0599 0.507063 +135.0551 1.032958 +138.0462 0.96318 +139.0541 55.609343 +140.0494 20.683589 +140.0618 19.225167 +141.0572 3.953936 +141.0697 8.33905 +142.0523 0.556724 +142.0649 1.80535 +143.0491 0.452455 +143.0729 2.733102 +144.0806 2.920722 +145.0647 4.2494 +146.0599 3.009447 +149.0384 0.558501 +150.0463 20.237159 +151.0541 12.482471 +152.0495 2.522281 +152.0619 45.596565 +153.0445 0.912402 +153.0572 15.041003 +153.0697 5.766063 +154.0651 5.602145 +155.0602 9.696505 +156.0569 0.266545 +163.054 7.9471 +164.0493 3.376267 +164.0617 5.032717 +165.0575 3.457908 +165.0698 7.636008 +166.065 86.903995 +167.0728 76.529272 +168.0566 1.551138 +168.0682 9.00742 +168.0805 11.367922 +169.0646 27.367042 +170.0599 5.038288 +175.0411 0.252656 +176.0496 0.28753 +176.0621 1.636971 +177.0571 18.145411 +178.0649 15.463213 +179.0602 19.680958 +179.0725 12.136952 +180.0554 1.173736 +180.0679 0.954007 +180.0805 13.853429 +181.0755 0.494782 +183.0677 1.044492 +184.0754 2.955562 +189.0574 0.407501 +189.0698 1.736353 +190.0649 9.488829 +191.06 2.45224 +191.0727 6.749168 +192.068 59.470841 +193.0759 100 +194.0837 60.893736 +195.0915 1.712494 +196.0759 0.258984 +203.0728 0.453075 +204.0551 1.253069 +204.0808 1.406461 +205.0758 9.42592 +206.0836 2.84616 +207.0915 1.364377 +214.0645 0.410326 +216.0682 1.038669 +216.0807 1.215244 +217.0758 2.212913 +218.0836 9.384537 +219.0914 1.142037 + +# SampleName = Ecgonine-methyl-ester (EME) +# InChI = InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 +# InChIKey = QIQNNBXHAYSQRY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1281 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000011001001100010100111001111001000010100010011111010111111110111000000000000000000000000000 +50.0151 0.303946 +51.0229 0.351991 +53.0022 0.738212 +53.0385 3.424126 +53.9975 0.156274 +54.0338 0.264712 +54.0463 0.356997 +55.0178 0.696535 +55.0416 0.247234 +55.0542 3.032366 +56.0494 3.862078 +57.0572 4.794455 +58.0286 0.518609 +58.0651 0.12079 +59.0126 0.116802 +59.0491 0.155931 +65.0385 33.4478 +66.0463 1.369464 +67.0416 17.822786 +67.0542 7.391551 +68.0494 33.845162 +69.0334 5.876711 +69.0698 0.335232 +70.065 3.308428 +71.0127 3.84128 +71.0491 0.695025 +72.0806 0.126208 +77.0384 2.399294 +78.0337 0.105934 +78.0463 0.238005 +79.0541 10.204173 +80.0494 5.710936 +81.0334 0.74052 +81.0572 3.303472 +81.0698 2.013842 +82.065 100 +83.0728 13.53921 +84.0443 0.56958 +84.0807 4.787015 +89.0384 0.297903 +90.0464 1.112682 +91.0542 25.859951 +92.0494 0.255628 +93.0334 4.395573 +93.0572 1.194795 +93.0698 1.234139 +94.065 27.398954 +95.049 4.646754 +95.0729 0.809356 +96.0443 0.711242 +96.0806 5.080923 +97.0647 2.229291 +100.0756 2.261871 +103.0541 0.10538 +105.0446 2.491072 +105.0697 0.338485 +106.065 1.937169 +107.049 0.787252 +107.0728 2.035204 +108.0568 0.422589 +108.0806 2.587264 +109.0648 0.153823 +110.0599 0.314406 +117.0571 1.122434 +118.0412 0.909267 +118.0649 0.261068 +119.0491 1.7147 +120.0807 0.38954 +122.06 0.833608 +122.0963 1.343869 +124.112 0.241234 +125.0594 0.121696 +132.0805 0.148018 +134.0599 0.247968 +135.0677 0.518457 +138.0547 0.610744 +150.0909 0.150494 +152.0705 0.445907 +154.0859 0.382205 +182.1172 0.265598 + +# SampleName = Ecgonine-methyl-ester (EME) +# InChI = InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 +# InChIKey = QIQNNBXHAYSQRY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1281 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000011001001100010100111001111001000010100010011111010111111110111000000000000000000000000000 +53.0021 0.160628 +53.0385 0.974646 +55.0178 0.37618 +55.0542 0.929074 +56.0494 1.151474 +57.0573 2.520707 +58.0287 0.494499 +58.0651 0.201486 +59.0127 0.152174 +59.0491 0.332554 +65.0385 14.400328 +66.0463 0.313952 +67.0416 4.568847 +67.0542 4.086872 +68.0494 13.529614 +69.0334 3.228794 +69.0697 0.210363 +70.065 2.915581 +71.0126 1.558037 +71.049 0.738385 +76.0392 0.188415 +77.0384 0.804709 +79.0541 8.337045 +80.0494 2.02454 +81.0335 0.306485 +81.0573 1.313384 +81.0698 2.852333 +82.065 100 +83.0728 18.960547 +84.0443 0.700594 +84.0807 4.735214 +85.0646 0.159309 +90.0463 0.206385 +91.0542 20.801836 +93.0334 11.536072 +93.0698 2.835077 +94.065 12.464005 +95.049 1.275214 +95.0729 1.239059 +95.0854 0.243444 +96.0807 8.603345 +97.0647 4.263191 +99.044 0.194866 +100.0756 6.554992 +103.054 0.186349 +105.0446 0.741503 +105.0698 0.641555 +106.0651 0.418614 +107.049 0.247791 +107.0729 1.588359 +108.0569 0.361816 +108.0807 6.099352 +109.0647 0.565392 +109.0884 0.244268 +114.0912 0.251729 +117.0571 0.903333 +118.0412 2.030323 +118.065 0.176567 +119.0491 7.804024 +120.0806 0.468569 +121.0647 0.261328 +122.0599 1.514559 +122.0963 5.44142 +123.0802 0.250425 +124.0755 0.394524 +124.1119 0.943451 +125.0596 0.810188 +126.0912 0.229736 +132.0806 0.730252 +135.0677 1.12509 +138.0913 0.183556 +140.107 0.312105 +150.0912 2.787432 +151.075 0.244184 +152.0703 0.483809 +154.0861 2.53556 +156.1018 0.152074 +168.1018 0.21414 +182.1174 8.407122 +200.1279 0.269663 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0921 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +51.0228 0.860799 +53.0385 9.25843 +55.0178 5.350238 +55.0542 14.408406 +56.0494 7.992712 +57.0333 2.865693 +57.0697 2.29161 +59.0491 6.272417 +65.0384 2.655663 +66.0461 0.474766 +67.0542 3.741633 +69.0334 2.76947 +69.0698 3.467454 +69.9923 1.122767 +71.049 2.104536 +73.0281 0.972489 +77.0383 4.203212 +78.0462 0.798929 +79.0541 23.94997 +81.0334 1.012704 +81.0697 4.158763 +83.0489 0.52703 +84.0808 0.956533 +89.0385 36.235931 +91.0541 72.978865 +93.0572 2.566929 +93.0698 1.061223 +95.049 18.38726 +95.0854 1.132373 +97.0075 3.877746 +98.0963 1.206453 +99.0188 0.534519 +103.0541 4.391425 +104.0494 24.213892 +105.0334 22.782918 +105.0447 12.985736 +105.0572 8.285941 +105.0697 4.172603 +106.065 36.485851 +107.0489 1.13221 +115.0541 31.889117 +116.0493 2.796334 +116.0619 2.112677 +117.0334 5.89534 +117.0697 32.199767 +118.0647 1.8328 +119.073 3.512391 +119.0854 2.514828 +127.0542 1.151748 +128.0619 7.393719 +129.0697 3.252539 +131.0857 0.898246 +132.0443 1.060735 +133.0521 100 +134.06 8.553282 +134.0962 3.484387 +141.0696 0.582549 +143.0728 6.34259 +144.0807 15.861523 +145.0283 2.469729 +145.0648 2.657779 +155.0601 4.898428 +162.0915 0.534682 +175.0012 0.585154 + +# SampleName = Forchlorfenuron +# InChI = InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) +# InChIKey = GPXLRLUVLMHHIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015619999970795106 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.0585 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000010000000000011010000001000000000010000100110010000001010110011000010111010100101100101100001110011111000000000000000000000000000 +66.0336 0.178525 +93.0447 0.975035 +94.0652 1.508171 +111.0553 7.225882 +120.0443 0.17469 +129.0213 100 +130.0054 0.693456 +137.0346 0.44123 +155.0007 14.261983 +248.0586 0.248884 + +# SampleName = Norsertraline +# InChI = InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2 +# InChIKey = SRPXSILJHWNFMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030840000022180902 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0654 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000001001001000000000010111010001100000100010010000000110000000001101101100011010011101000000000000000000000000000 +50.0151 1.054108 +51.0229 2.040526 +53.0385 1.302209 +61.0072 0.863173 +62.015 7.272453 +63.0228 21.194208 +65.0385 5.24112 +72.9838 52.533237 +74.0149 0.368862 +74.9995 0.896886 +75.0228 1.793514 +76.0306 0.383607 +77.0383 1.57434 +78.0463 2.955242 +82.9449 5.016338 +86.0149 0.246063 +87.0228 2.276253 +88.0306 7.861958 +89.0384 100 +91.0541 2.174862 +95.049 3.260442 +96.9838 16.877912 +98.9995 19.200402 +102.0463 5.916763 +103.0542 1.28858 +105.0446 2.873242 +106.9448 2.159113 +108.9605 0.311787 +115.0541 3.567858 +122.9994 35.419582 +124.0073 6.398835 +125.015 0.309112 +126.0462 3.810368 +127.0541 5.51636 +128.0619 29.543051 +129.0445 1.050752 +132.9605 9.2222 +145.0648 2.41098 +152.0621 0.242808 +155.0602 5.34253 +158.9761 3.410581 +163.054 1.290516 +164.0617 0.258581 +176.0618 1.863277 +178.0778 0.248415 +188.062 0.320181 +189.0698 4.693283 +199.0307 0.35779 +200.0621 0.390671 +201.0697 0.378465 +202.0774 4.864837 +203.0851 0.882012 + +# SampleName = Norsertraline +# InChI = InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2 +# InChIKey = SRPXSILJHWNFMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030840000022180902 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0654 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000001001001000000000010111010001100000100010010000000110000000001101101100011010011101000000000000000000000000000 +63.0228 0.397583 +65.0385 0.550471 +72.9838 1.226651 +88.0306 0.140819 +89.0384 6.89623 +91.0541 4.687161 +96.9839 0.537768 +98.9995 6.783088 +102.0463 0.135434 +103.054 0.146558 +115.0542 0.795926 +122.9994 35.435058 +124.0073 11.907884 +125.0151 0.690754 +126.0463 0.142361 +127.054 0.797428 +128.0619 16.387995 +129.0697 9.663864 +132.9605 4.585536 +145.0647 1.399671 +155.0602 3.173382 +158.9761 100 +162.0229 2.087015 +189.0696 0.396228 +190.0775 0.811396 +202.0772 0.443788 +203.0851 0.89881 +204.0932 1.092124 +205.1012 0.891623 +212.0382 0.500494 +225.0465 1.077911 +246 0.112422 + +# SampleName = Profoxydim +# InChI = InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3 +# InChIKey = NZYQPWCHQXECMD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01881600002207051 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.1668 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000001000000000001000000001000010000000000010001001011000100001000011111100100111001110010101111100100010101111001010111010011111111111111111111111000000000000000000000000000 +50.0035 0.364532 +57.0345 1.019215 +58.996 3.119697 +60.9754 0.660799 +64.0193 0.387264 +65.0396 1.20703 +65.9985 45.129416 +67.0189 2.033584 +68.0142 1.669365 +69.0346 15.46776 +72.0039 0.188538 +81.0221 0.124829 +81.0344 0.120517 +81.071 0.131155 +82.0298 4.32156 +85.0118 0.574222 +90.0348 0.345221 +91.0189 1.840282 +92.0506 2.108282 +93.0345 0.462485 +94.0297 1.45923 +95.0138 6.47284 +95.0503 0.437462 +101.0429 3.160418 +106.0298 0.533929 +106.0662 0.463299 +107.0377 0.124292 +107.0502 0.935835 +108.0216 0.692856 +108.0454 0.162606 +109.0167 0.321605 +109.0294 1.330713 +110.0611 1.55511 +118.0298 0.575333 +120.009 40.681388 +121.0169 0.431782 +121.0658 1.554523 +122.0612 0.322769 +123.0816 0.38902 +125.0429 0.147265 +126.9955 33.603078 +131.0376 1.580486 +132.0454 0.482046 +133.0166 0.167971 +133.0659 0.395975 +134.0247 100 +135.0325 3.828596 +136.0402 1.336708 +140.0539 4.34549 +146.0247 0.393577 +146.0608 0.156479 +148.0767 0.778965 +150.0195 0.829709 +150.0556 0.145211 +153.0378 0.103065 +156.0457 0.14451 +158.0611 0.982287 +160.0403 1.826207 +160.0768 0.324549 +162.056 2.93471 +163.0762 0.117348 +166.0327 0.30177 +167.0223 1.128025 +167.0534 1.653953 +169.0693 0.1928 +171.0484 0.107247 +174.0559 0.531609 +175.0641 0.116224 +176.0719 0.352754 +188.0717 0.351781 +192.0488 9.704738 +194.0643 6.810962 +202.0875 0.438295 +218.0646 0.134064 +236.075 23.903682 + +# SampleName = Ecgonine-methyl-ester (EME) +# InChI = InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 +# InChIKey = QIQNNBXHAYSQRY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1281 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000011001001100010100111001111001000010100010011111010111111110111000000000000000000000000000 +53.0385 0.159261 +56.0494 0.238122 +57.0572 0.510404 +58.0286 0.127065 +58.0651 0.21567 +59.0127 0.170062 +59.049 0.179941 +65.0385 1.430737 +67.0415 0.501873 +67.0541 0.845652 +68.0494 1.348669 +69.0334 0.397493 +70.065 1.19289 +76.0392 0.452639 +79.0541 1.797573 +80.0492 0.351362 +81.0698 1.002611 +82.065 80.519704 +83.0728 6.35627 +84.0442 0.308363 +84.0807 2.782896 +86.0599 0.149189 +91.0541 6.45439 +93.0334 5.693058 +93.0698 3.679046 +94.065 2.317919 +95.0728 0.262043 +96.0806 5.718783 +97.0647 1.409576 +100.0756 6.011967 +105.0697 0.454419 +107.049 0.397841 +107.0729 0.372144 +108.0806 8.085574 +109.0646 0.565144 +114.0913 0.456604 +117.0573 0.177036 +118.0411 1.210622 +119.049 8.956153 +121.0647 0.284509 +122.0599 0.477488 +122.0963 6.095397 +123.0803 0.21869 +124.0755 0.800621 +124.112 2.877585 +125.0596 1.386953 +126.0911 0.325251 +128.0703 0.137748 +132.0806 0.900765 +133.0646 0.261645 +135.0677 0.507352 +138.0912 0.752076 +140.1068 0.661178 +150.0912 11.475259 +151.0753 1.126363 +154.0861 4.244404 +156.1018 1.863322 +164.1071 0.275651 +168.1017 3.067917 +182.1174 100 +200.1279 22.570722 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0921 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +55.0541 0.200646 +57.0334 1.743228 +57.0697 0.841492 +59.0491 6.296746 +61.0396 0.153344 +69.0697 0.60131 +71.0489 0.179228 +71.0854 0.133889 +73.0646 0.145954 +81.0698 0.290197 +83.0854 0.510548 +84.0807 0.902237 +87.0553 0.839321 +91.0541 1.22028 +93.0699 0.14608 +95.0854 0.283726 +99.0439 1.087978 +99.0803 1.213183 +101.0597 1.481879 +105.0334 9.410509 +109.1012 0.234838 +111.0442 0.201105 +111.0802 0.258844 +115.0137 0.184113 +115.0752 0.790266 +117.0696 1.117578 +117.0908 1.430737 +119.0854 5.036094 +121.1013 0.13965 +126.0911 0.575718 +131.0856 0.200938 +133.0522 0.121573 +134.0962 0.803793 +135.08 0.137187 +137.0959 0.177851 +139.0179 0.192379 +144.0805 0.232416 +145.0647 4.506091 +147.0802 0.886706 +159.0805 0.157602 +162.0912 42.438532 +169.0966 1.019927 +172.0754 2.858301 +173.0959 0.217345 +177.0657 24.706077 +187.0751 0.180105 +188.07 0.168499 +189.066 0.295457 +190.086 2.623421 +205.0607 6.178012 +205.097 3.318166 +215.0814 4.108432 +233.0919 100 + +# SampleName = Sarafloxacin +# InChI = InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) +# InChIKey = XBHBWNFJWIASRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026155999989896372 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1311 +# NumPeaks = 399 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111011111010111111100111111101111111111011111000000000000000000000000000 +50.0151 0.3089 +51.0229 0.885938 +53.0022 1.429486 +53.0386 1.01706 +54.0339 0.219199 +56.0495 14.255628 +57.0573 0.531956 +58.0652 3.191202 +59.0291 0.282402 +63.0228 2.147948 +65.0386 0.82287 +68.0131 0.365827 +68.0495 5.592438 +69.0447 0.470963 +70.0651 6.400758 +71.0291 0.421001 +71.0603 0.228638 +74.0151 0.443889 +75.0229 4.707671 +77.0384 2.234783 +80.0494 0.450429 +81.0135 0.251637 +81.0448 0.354368 +83.0291 9.426782 +83.0603 1.578491 +84.0369 0.910572 +87.023 0.891379 +89.0386 22.619563 +90.0338 1.096338 +90.0464 0.982398 +91.0543 3.036976 +92.0495 0.444929 +94.0651 1.371253 +95.029 1.958899 +95.0492 2.858862 +96.0369 2.093539 +96.0444 0.914715 +97.0447 0.962159 +98.0402 0.467962 +101.0385 2.490845 +102.0338 0.278837 +102.0464 1.814166 +103.0542 9.11588 +104.0494 4.044488 +105.0448 3.633149 +107.0292 25.803122 +108.0244 1.167412 +108.037 8.205834 +109.0448 25.194257 +110.0401 5.939882 +112.0319 0.348386 +113.0396 2.476576 +114.0339 1.674244 +115.0417 0.947298 +115.0542 6.438443 +116.0495 13.146515 +117.0449 0.331358 +117.0573 5.276727 +118.0287 0.381571 +118.0652 1.156071 +119.0493 2.734524 +120.037 3.17861 +120.0444 0.900146 +121.0324 0.84409 +121.0448 10.374823 +122.0401 15.572761 +123.0241 4.666521 +123.0353 8.721115 +123.0479 2.296088 +123.0605 0.489947 +124.0557 2.070517 +126.0342 0.517879 +127.0417 0.470849 +127.0545 0.352484 +128.0495 37.603088 +129.0447 15.253464 +129.0573 3.827409 +130.0652 10.785557 +131.0604 4.546232 +131.0734 0.242756 +132.0243 1.239666 +132.0444 1.171024 +133.0323 1.523908 +133.0448 7.889618 +134.0401 35.267251 +134.06 7.646495 +135.0478 18.801621 +136.0191 0.45728 +136.0557 7.760896 +137.051 1.07243 +137.0634 0.28037 +138.0349 1.28682 +140.0268 0.371453 +140.0496 2.857809 +141.0446 1.157753 +141.0574 1.86303 +142.0527 1.36373 +142.0652 2.963053 +143.0605 4.433967 +143.0731 2.467856 +144.0445 1.014499 +144.0556 4.282605 +144.0685 0.363778 +144.0808 1.487991 +145.0761 0.822821 +146.0401 11.194154 +146.06 2.233638 +147.0242 3.764085 +147.0353 1.250782 +147.0479 3.672491 +148.0557 60.137054 +149.0398 0.519142 +149.0511 3.630366 +149.0635 2.396204 +150.0349 1.626357 +150.0588 0.871304 +150.0713 1.297662 +151.0429 1.468699 +151.0542 0.245887 +151.0667 0.249776 +152.0506 11.029933 +153.0448 1.521358 +154.0398 1.043117 +154.0526 1.18291 +154.0654 0.549141 +155.0604 23.777877 +156.0446 2.580182 +156.0556 0.464304 +156.0682 7.374964 +157.0451 1.000381 +157.0761 1.111932 +158.0401 10.656421 +159.0353 0.52215 +159.0481 0.831891 +159.0551 0.946251 +160.0432 3.681138 +160.0556 1.0654 +161.0512 5.256723 +161.0636 1.05398 +162.0351 3.326633 +162.0463 2.339848 +162.0716 2.403782 +163.0428 1.101158 +163.0541 2.05894 +163.0669 0.535929 +164.0506 6.354557 +165.0221 0.36816 +165.0447 1.005299 +165.0701 0.242897 +166.0527 1.011264 +166.0658 0.30432 +167.0606 0.779822 +168.056 1.542614 +168.0683 0.852643 +169.0648 0.43073 +169.0761 3.843543 +170.0527 1.595033 +170.0711 0.496994 +170.0837 0.853704 +171.0548 0.766765 +171.0917 8.490944 +172.0556 0.928825 +173.0511 20.219467 +174.0589 37.967582 +175.0356 0.398789 +175.0667 6.136341 +176.0437 0.406634 +176.0507 2.916208 +176.0621 1.008875 +176.0746 1.3502 +177.0459 1.074259 +177.0582 0.895022 +177.0699 1.434727 +178.0538 0.326754 +178.0656 0.90083 +179.0378 0.411273 +179.0609 1.308533 +180.0455 10.251776 +181.0447 5.065588 +181.076 1.098575 +182.0399 1.333931 +182.0526 3.09891 +182.0713 0.400183 +182.0838 0.382741 +183.0606 20.578696 +184.0557 6.195971 +184.0633 2.316388 +185.0511 2.423379 +185.0638 2.051228 +185.0712 0.377449 +186.0485 1.592321 +186.0589 7.609436 +186.0716 1.328439 +187.0555 1.243361 +187.0667 1.716431 +188.0429 1.607476 +188.05 2.043157 +188.0745 1.642122 +189.0457 1.712241 +189.0575 1.162439 +189.0823 6.519243 +190.0651 8.123791 +191.0616 0.520462 +191.0727 1.306489 +192.0452 0.816972 +194.0403 0.287404 +194.0526 0.425934 +194.0608 1.729951 +195.0484 2.601353 +196.0559 6.667228 +196.0685 2.289047 +197.0511 2.122424 +197.0635 2.959123 +197.0761 0.504889 +198.0718 4.354922 +199.0354 1.252877 +200.0433 5.293175 +201.0511 40.260505 +202.0461 5.636284 +202.054 0.590422 +202.0658 1.202452 +203.0537 3.997754 +203.0616 12.774959 +203.0728 0.968584 +204.0381 2.91441 +204.0551 0.887681 +204.0622 0.968745 +204.081 2.401465 +206.0401 1.031729 +207.0486 1.996396 +207.0604 2.256352 +208.0558 39.079887 +209.0636 56.886807 +210.0714 10.271078 +211.0669 1.611337 +211.0793 4.567019 +212.0514 1.804923 +213.0386 0.380518 +214.0461 3.468157 +214.0586 1.201889 +214.0662 1.261685 +215.0534 5.03444 +216.0617 10.010994 +217.0774 0.845535 +218.0608 0.415124 +219.048 1.299019 +219.0572 0.464117 +220.0559 2.661646 +221.051 1.404476 +221.0635 4.268716 +221.0725 0.391839 +222.0593 1.819119 +222.0714 23.739917 +223.0668 14.367326 +223.0791 3.88263 +224.0514 1.582838 +224.0746 3.385814 +224.0871 5.873488 +225.0496 0.363727 +225.0588 1.387413 +225.0823 1.581462 +226.0463 21.570803 +226.0663 2.335152 +226.09 2.65105 +227.0542 100 +228.062 43.346707 +229.0574 9.508184 +229.0699 42.579113 +230.0413 0.865529 +230.0659 2.701526 +231.0472 0.394324 +231.0728 1.129001 +231.0917 0.94817 +232.033 0.930897 +232.056 2.109457 +233.0523 0.366829 +233.0636 1.635196 +234.059 4.856538 +234.0715 4.532379 +235.0668 12.428767 +235.0792 3.564818 +236.0519 2.577982 +236.0624 1.350449 +236.0746 11.153853 +236.0868 1.574185 +237.0591 4.573231 +237.0822 13.799609 +238.0473 2.357968 +238.0665 10.381006 +239.054 10.42776 +239.074 0.835284 +240.062 25.35445 +241.057 5.154442 +241.0699 4.554205 +242.065 4.527465 +242.0777 12.131281 +243.0491 0.878094 +243.0719 3.62468 +244.0583 2.189233 +244.0806 26.312423 +245.0647 9.082891 +246.0598 0.375319 +246.0725 0.887248 +246.096 0.371317 +247.0665 3.86644 +248.0747 4.766909 +248.0866 0.423601 +249.0698 1.904253 +249.0822 16.940283 +250.0662 1.927853 +250.09 13.662649 +251.0617 2.17308 +251.074 1.534298 +251.0857 1.781676 +251.0982 2.127859 +252.0617 1.545883 +252.0823 1.678356 +253.0567 3.609795 +253.0698 4.036765 +254.0652 14.116717 +254.0776 2.059056 +255.0493 11.793258 +255.0729 96.025546 +256.0569 62.741613 +257.0646 8.143095 +257.0865 1.980919 +258.0598 0.544817 +258.0727 2.904859 +259.0445 1.673895 +259.0667 0.904116 +259.0868 0.366958 +260.0745 6.028654 +261.0694 0.65259 +261.0822 5.331636 +262.0777 7.899818 +262.0899 1.14287 +263.0619 1.395221 +263.0854 12.881035 +263.0983 3.048915 +264.0935 4.385278 +264.1062 0.54847 +265.0562 0.469398 +265.0774 3.255298 +265.1008 1.27441 +266.0649 0.838043 +267.0727 6.708615 +268.0567 1.852199 +268.0805 4.859027 +269.0649 2.51601 +269.0885 15.465284 +270.0596 3.133687 +270.0726 10.570561 +270.0956 8.366486 +271.044 1.152873 +271.0675 9.996725 +271.0807 5.703601 +272.0756 0.470519 +272.0884 0.953417 +273.0833 4.400386 +274.0778 1.896384 +274.0904 0.392302 +275.0858 1.633692 +276.0694 1.081387 +276.0932 5.721426 +277.0772 2.681157 +277.1007 1.474781 +278.0851 1.354508 +278.1099 0.314853 +279.0734 1.332043 +279.0929 5.072315 +280.0793 0.667302 +281.0517 0.41651 +281.0888 4.311611 +282.0367 0.391288 +282.059 1.140517 +282.0725 1.696644 +283.0676 9.684282 +284.0755 0.987865 +285.0835 8.609552 +287.0386 2.055979 +289.0547 4.61221 +290.0724 1.41556 +290.1084 1.842204 +291.0934 1.008034 +291.1167 0.962371 +292.0881 5.005175 +295.0679 0.233069 +297.0833 7.156642 +299.0993 2.651264 +304.0888 0.89142 +305.0738 0.356568 +306.1042 0.430981 +311.0627 2.520644 +318.0673 0.438976 +318.1035 0.458151 +320.0829 0.423858 +325.0792 0.328766 +329.0727 1.453198 +338.0933 0.498922 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +65.0386 5.108347 +67.0542 0.254203 +91.0542 100 +106.0413 1.265138 +107.0491 1.040643 +109.0648 6.995723 +119.0604 6.973728 +124.0519 0.324782 + +# SampleName = Vigabatrin +# InChI = InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) +# InChIKey = PJDFLNIOAUIZSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0863 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000001000001000000001000010000001100000100011001011011000000100000001100100111111010010000000000000000000000000000 +53.0022 0.431147 +53.0385 1.332356 +57.0698 0.196392 +65.0385 2.500441 +67.0541 24.396594 +67.9891 0.148316 +69.0699 0.158078 +71.049 100 +85.0646 0.178805 +95.049 1.666129 +113.0594 1.291787 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018435999976418316 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.139 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +50.0151 0.879552 +51.0229 1.717694 +53.0022 1.165118 +53.9973 0.178226 +56.0493 1.006822 +58.0287 0.103746 +59.0365 6.919842 +61.0072 0.170899 +62.0151 0.683594 +63.0228 5.576393 +65.0385 85.560436 +67.9891 0.228115 +74.0599 8.400323 +89.0383 0.233485 +91.0541 100 +95.049 0.130908 +103.0542 0.188702 +115.0541 0.191962 +117.0571 0.163237 +130.0646 0.114392 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0633 +# NumPeaks = 147 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +50.0149 0.53596 +51.0227 0.702897 +53.0385 3.707621 +55.0177 0.161454 +61.9791 0.313249 +63.0227 0.64703 +64.0306 0.538289 +65.0385 8.503815 +66.0463 0.125592 +72.9837 0.291789 +75.0227 1.019401 +76.0305 0.302799 +77.0384 8.5159 +78.0336 0.823819 +78.0463 3.439622 +79.0415 2.050021 +79.0542 1.079556 +80.0493 0.752982 +81.0334 0.58203 +86.9995 0.783834 +89.0384 7.794746 +90.0337 0.31094 +90.0463 2.384319 +91.0541 61.719775 +92.0255 0.105829 +92.0494 0.735348 +93.0333 0.372178 +94.0411 0.546095 +95.049 12.582125 +96.0442 0.9196 +98.9994 0.731695 +100.0073 0.555641 +101.0026 0.140997 +102.0337 1.354507 +103.0415 7.366247 +104.0493 44.455655 +105.0446 7.974448 +105.0572 25.177869 +106.0649 0.683752 +110.9996 0.624002 +111.9948 0.452992 +112.0073 0.556864 +113.0151 16.060975 +114.0104 1.402218 +114.0336 0.544471 +115.0416 0.152353 +116.0493 16.1358 +117.0571 4.083901 +118.0648 0.518892 +120.0442 1.643974 +122.9994 3.686585 +123.9948 2.351516 +124.0072 0.335331 +125.0026 0.150787 +125.015 0.119001 +126.0102 0.367401 +127.0182 10.275389 +129.0099 2.267842 +129.0445 8.126265 +130.0053 1.75102 +130.0398 7.01103 +130.0524 12.869422 +131.0602 2.877431 +132.0443 0.154323 +132.0679 0.110308 +133.052 1.702486 +134.0598 0.308906 +137.0027 0.609542 +138.0104 32.184054 +139.0056 6.467155 +140.0259 100 +144.044 0.13172 +147.0548 0.329082 +148.0628 0.327926 +150.0103 4.650455 +151.0182 0.559956 +151.054 0.898596 +152.0619 3.669278 +153.0696 1.367563 +154.0645 0.154601 +155.0729 0.143096 +156.0806 0.714932 +157.0395 0.183063 +157.0508 0.521137 +158.0473 6.683258 +162.0422 0.15605 +163.0056 3.002794 +163.054 1.06722 +164.0011 0.667035 +164.0618 4.02147 +165.0212 45.743193 +165.0697 5.91841 +166.0052 4.610926 +166.029 0.43854 +166.0648 0.514019 +166.0775 0.490529 +167.0727 0.907673 +168.0568 1.499061 +168.0806 0.116088 +169.0645 1.068105 +177.0571 0.728499 +177.9927 0.845831 +178.0649 2.257429 +179.0609 0.824508 +179.0727 6.463224 +180.0805 29.374328 +181.0762 0.245491 +181.0883 3.202112 +182.0838 0.736281 +189.0569 0.127537 +190.0649 25.784698 +191.0727 17.298205 +192.0684 0.586417 +192.0805 4.304997 +193.0161 0.425986 +193.0758 2.824154 +193.0883 3.969575 +194.0838 0.108048 +196.0756 0.287414 +199.0306 5.693145 +205.0759 1.573207 +206.0602 0.826235 +206.0837 10.082845 +207.0685 1.878333 +207.0915 31.507124 +208.0993 31.390146 +209.083 0.359284 +213.0341 0.14731 +214.0416 8.077833 +216.0573 0.532012 +216.0672 0.150462 +217.0758 2.619978 +218.0836 2.90305 +219.0676 1.443992 +224.0256 0.53545 +225.0331 0.562609 +226.0414 3.57186 +227.0493 2.580139 +228.0442 0.160674 +235.0862 1.518583 +240.0445 0.179594 +241.0524 10.139758 +242.0365 0.115755 +242.0602 0.923346 +243.0677 0.130203 +252.0446 0.4562 +271.0625 0.103198 + +# SampleName = 3,4-Methylenedioxy-N-ethylamphetamine (MDEA) +# InChI = InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 +# InChIKey = PVXVWWANJIWJOO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.1332 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000110000000000001000110011001101111110001011000001000000011000001000111111011111111111000000000000000000000000000 +50.0151 26.909852 +51.0229 41.411485 +53.0022 1.834915 +53.0386 32.5406 +53.9974 0.186776 +55.0178 5.449602 +63.0229 1.823258 +64.0307 0.221773 +65.0385 29.73647 +66.0463 1.281369 +67.0542 1.118639 +68.0255 0.114852 +68.997 0.171622 +72.0807 1.193032 +74.015 0.139294 +75.0228 0.715047 +77.0384 92.482503 +78.0463 1.967603 +79.0541 60.070378 +81.0334 3.54797 +89.0385 7.073579 +90.0464 1.118353 +91.0542 5.932405 +93.0334 0.270572 +93.0697 0.136961 +94.0413 1.169265 +95.0491 100 +102.0463 2.039884 +103.0541 32.049211 +104.0619 0.687795 +105.0334 4.679871 +105.0447 62.117178 +105.0698 6.182635 +106.0416 0.521646 +107.0488 0.267538 +109.0648 0.209846 +115.0542 2.114159 +121.0283 7.483096 +122.0361 0.137846 +135.0439 4.538271 +147.0439 6.456467 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03356400000598114 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1245 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +52.0191 1.109851 +57.0345 100 +58.0298 27.70856 +59.0138 10.319989 +66.0349 1.556406 +68.0141 2.537589 +70.0298 2.709111 +82.0298 6.916124 +84.0454 56.655638 +85.0168 5.735375 +91.0553 2.768246 +93.0344 3.366262 +96.0328 1.395913 +102.0349 5.398056 +104.0507 1.215778 +110.0248 7.43673 +111.02 30.54219 +116.0505 16.985815 +121.0294 10.447291 +130.066 4.126556 +132.0452 3.783775 +134.0612 1.317662 +143.0614 0.749634 +148.0768 12.234984 +171.0925 3.29946 +184.0639 3.377133 +199.0873 1.004028 + +# SampleName = Norsertraline +# InChI = InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2 +# InChIKey = SRPXSILJHWNFMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030840000022180902 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0654 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000001001001000000000010111010001100000100010010000000110000000001101101100011010011101000000000000000000000000000 +89.0382 0.158603 +91.0541 8.529203 +115.054 1.057855 +129.0697 21.202278 +158.9761 100 +196.9916 1.957306 +240.0695 0.641106 +275.0386 49.648709 + +# SampleName = Norclozapine +# InChI = InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 +# InChIKey = HESZUPIXRNZIOI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1215 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000101000010000000000010000001000010000000000010000000000001111110100111001100000011110111010001100000111110010011010111011000101101101101011010011101000000000000000000000000000 +50.015 1.349395 +51.0229 0.979154 +52.0182 0.411716 +53.0022 0.539039 +53.0385 0.366967 +56.0494 0.113279 +61.0072 2.029167 +62.015 5.85356 +63.0229 16.435862 +64.0181 4.800099 +64.0307 0.828958 +65.0385 3.391174 +66.0464 0.287993 +71.0603 0.116685 +72.9839 7.344543 +73.9791 0.794118 +74.015 2.032281 +75.0228 3.570836 +76.018 0.878447 +76.0306 0.813871 +77.0384 0.692242 +78.0337 0.410998 +81.0334 0.121806 +85.0071 0.672357 +86.015 5.346232 +87.0103 0.835142 +87.0229 12.236798 +88.0181 5.232374 +88.0306 9.122878 +89.0385 9.489187 +90.0337 1.791573 +90.0464 1.369986 +91.0416 0.322497 +91.0542 0.315439 +95.049 0.786114 +96.9839 0.668142 +97.9792 0.692681 +98.015 2.284951 +98.9995 1.350277 +99.0228 1.511613 +100.018 1.269902 +100.0306 0.371042 +101.0385 0.147042 +102.0338 0.51366 +102.0463 0.432216 +103.0417 0.101699 +104.0494 0.309109 +105.0447 0.616718 +110.015 1.445521 +111.0228 3.540183 +112.0181 3.604115 +112.0306 2.511823 +113.0384 11.361341 +114.0337 12.913036 +114.0463 2.66872 +115.0415 1.717454 +115.0542 1.571384 +116.0494 0.826737 +117.0573 0.449381 +118.0413 0.467627 +122.9994 0.114886 +123.0101 0.295861 +123.9948 0.378273 +125.0384 0.51132 +126.0337 0.37023 +126.0463 0.742058 +127.0416 0.388085 +128.0493 0.539682 +129.0445 0.692343 +130.0398 0.483245 +132.0568 1.081772 +136.0307 0.712752 +137.0385 48.792057 +138.0337 20.781903 +138.0462 8.423218 +139.0417 1.939542 +139.0541 6.038861 +140.0493 12.537745 +141.0446 0.687911 +141.0574 0.133725 +142.0413 0.580556 +142.0523 0.519269 +143.0364 0.102874 +147 0.223413 +149.039 0.144188 +150.0464 0.929961 +151.0414 0.583705 +151.0541 0.121664 +152.0495 0.368317 +152.0615 0.451212 +153.0445 0.276746 +153.0574 0.240254 +154.0399 0.529078 +155.0492 0.258941 +156.0569 1.18287 +157.0521 1.693562 +159.0554 0.639987 +162.0337 2.489211 +163.0415 2.728144 +164.0493 100 +165.0446 12.961949 +165.0572 1.10927 +166.0525 0.437387 +166.0649 0.670675 +170.0361 0.873762 +170.0601 0.281515 +173.0153 0.120331 +174.0101 0.128417 +177.057 0.616639 +178.0651 0.395015 +179.0605 0.382621 +179.0727 0.124996 +182.0598 0.3049 +183.0551 1.370327 +188.0492 0.160885 +189.0446 1.972776 +190.0523 2.026449 +190.065 0.360468 +191.0602 4.318472 +192.0679 0.449824 +198.01 0.127459 +203.0602 0.126921 +205.0762 0.309898 +209.0708 0.155094 +216.0679 0.311895 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.999997488790541E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.008 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +80.0494 1.038584 +96.0444 0.161537 +105.0447 0.110974 +106.0286 0.119025 +107.0602 0.115355 +124.0393 0.39231 +133.0522 0.141275 +182.0838 2.599193 +183.9756 1.272656 +208.0866 0.393401 +209.0948 5.811924 +210.0787 0.114137 +211.9705 0.35206 +236.0816 0.121382 +237.0897 0.397868 +258.9866 0.439781 +259.9942 0.556508 +261.0021 4.985894 +286.9816 0.111057 +287.0054 0.198303 +288.013 17.10769 +297.997 0.16653 +316.0078 100 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03356400000598114 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1245 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +52.0191 0.557585 +57.0345 100 +58.0298 30.912577 +59.0138 10.79884 +66.0349 2.378219 +68.0142 2.562313 +70.0299 5.821597 +72.0456 0.645566 +77.0396 0.920382 +82.0297 8.514353 +84.0454 92.902099 +85.0168 6.933398 +90.0348 0.987648 +91.0553 7.353036 +93.0345 3.446523 +96.0329 4.467243 +97.0406 2.071275 +98.0246 2.471142 +99.0326 1.002207 +102.0348 6.72441 +104.0505 7.500734 +108.0215 1.063002 +108.0328 0.675807 +110.0247 13.185372 +111.02 58.146097 +112.0404 4.736532 +116.0506 26.479664 +118.0299 2.22113 +118.066 1.155207 +119.05 0.91144 +121.0295 10.527529 +130.0663 7.718843 +132.0455 12.324303 +133.0655 2.572199 +134.0612 9.366526 +142.0511 1.303084 +146.0613 1.018068 +148.0768 65.770849 +158.0609 1.336605 +171.0927 13.811841 +175.0876 16.573975 +184.064 11.594441 +199.0878 9.6732 +201.0664 0.786119 +202.0747 1.039771 +207.1138 17.33628 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0633 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +51.0228 0.105812 +53.0385 0.924157 +63.0228 0.113384 +65.0385 1.887769 +77.0384 2.219559 +78.0336 0.111312 +78.0462 0.491165 +79.0416 0.248371 +79.0541 0.386856 +80.0493 0.108021 +86.9995 0.223784 +89.0384 1.245174 +90.0462 0.372952 +91.0541 39.270431 +95.049 3.301212 +96.0443 0.307861 +102.0337 0.107484 +103.0415 1.421955 +104.0493 11.901586 +105.0334 1.240813 +105.0446 1.82651 +105.0572 7.618941 +106.065 0.626702 +113.0151 6.951228 +114.0103 0.496915 +116.0493 12.204553 +117.0571 2.35941 +118.0649 0.811848 +120.0443 0.256457 +122.9994 0.788944 +123.9947 0.723954 +124.0073 0.185229 +126.0104 0.494845 +127.0182 6.451439 +129.01 0.430874 +129.0446 1.982455 +130.0052 0.483733 +130.0398 1.323079 +130.0524 6.531441 +131.0602 0.760472 +132.0444 0.317078 +133.0521 1.793636 +134.0599 0.306391 +138.0104 13.873568 +139.0056 1.168568 +140.026 100 +144.0439 0.454055 +147.0551 0.259369 +148.0631 0.297429 +150.0104 4.18438 +151.0056 0.119088 +152.0619 0.705981 +153.0698 0.507889 +157.0395 0.294891 +157.0506 0.259283 +158.0473 10.449496 +162.0548 0.237417 +163.0054 0.989592 +164.0133 1.042367 +164.0618 0.705514 +165.0213 57.069986 +166.0052 5.889731 +166.029 0.390593 +167.0728 0.263701 +168.0208 0.512088 +168.0571 0.344188 +177.0573 0.203643 +177.9925 0.257995 +178.065 0.845191 +179.0728 1.765498 +180.0805 9.434118 +181.0884 3.486323 +182.0838 0.280356 +190.0649 8.527973 +191.0727 13.422543 +192.0678 0.108211 +192.0805 2.044058 +193.0161 0.92841 +193.0758 1.105292 +193.0885 5.214964 +196.0757 0.116195 +199.0307 2.757935 +200.026 0.22091 +201.0337 0.387034 +205.0761 0.416078 +206.06 0.303756 +206.0837 4.204069 +207.068 2.497861 +207.0915 15.516022 +208.0993 51.504803 +209.0833 0.737788 +214.0416 8.343055 +216.0573 1.341875 +217.0759 1.27503 +218.0837 3.987454 +219.0677 2.06563 +224.0255 0.362354 +225.0338 0.201928 +226.0416 9.883211 +227.0494 3.180358 +235.0864 1.872939 +241.0525 7.532011 +242.0366 0.467572 +242.0603 1.863895 +243.0682 1.75656 +252.0446 0.382376 +253.0526 0.285732 +271.0629 2.154174 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0633 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +65.0385 0.525594 +77.0383 0.500603 +79.054 0.362214 +91.0541 28.587716 +95.0491 0.425704 +104.0493 3.230234 +105.0334 2.176516 +105.0447 0.293557 +105.0572 1.05326 +106.065 1.096598 +113.0151 1.935231 +116.0494 7.187121 +117.0572 1.368285 +118.065 1.37904 +126.0104 0.381392 +127.0182 4.06005 +129.0445 0.459286 +130.0525 1.593452 +131.0603 0.174471 +132.0444 0.231527 +133.0521 1.784798 +134.0599 0.208874 +138.0104 3.331374 +139.0056 0.15743 +140.026 100 +144.0442 1.508185 +148.0629 0.101348 +150.0104 3.070067 +157.0393 0.20328 +158.0474 10.512477 +162.0547 0.395584 +163.0056 0.557617 +164.0134 0.852268 +165.0213 62.703265 +166.0053 6.167854 +168.0209 2.370215 +178.0649 0.247911 +179.073 0.160528 +180.0805 2.235259 +181.0884 2.301176 +190.0649 1.97925 +191.0727 7.347869 +192.0806 0.447084 +193.0162 3.503349 +193.0885 4.908337 +199.0307 1.316389 +201.0337 0.188559 +206.0838 2.176413 +207.0679 2.1355 +207.0915 6.731027 +208.0994 58.642922 +209.0834 0.81017 +214.0416 7.212515 +216.0573 2.094423 +217.0758 0.623106 +218.0837 3.969247 +219.0677 2.077711 +226.0416 19.039955 +227.0494 3.631254 +228.0571 0.381891 +235.0863 2.200742 +236.0943 0.653771 +241.0525 5.760552 +242.0365 0.582258 +242.0603 4.508978 +243.0682 14.228221 +252.0446 0.213203 +253.0523 1.276429 +254.0368 0.159246 +271.063 34.664854 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0921 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +51.0228 0.808845 +53.0385 4.414525 +55.0178 5.535766 +55.0542 13.360286 +56.0494 11.136545 +57.0334 4.443994 +57.0699 2.922983 +59.0491 7.891213 +65.0385 0.752104 +67.0542 3.747596 +69.0334 2.872188 +69.0698 4.558638 +69.9922 0.738145 +71.049 2.529676 +73.0282 1.883944 +73.0649 0.360219 +76.0393 0.474734 +77.0384 1.791014 +79.0541 16.691827 +81.0334 0.479904 +81.0698 5.619908 +83.049 1.647805 +83.0854 0.760247 +84.0806 2.111682 +87.0439 0.539359 +88.0392 0.961618 +89.0385 17.00487 +91.0542 57.506307 +93.0571 0.926591 +93.0698 1.895447 +94.0412 0.451986 +95.0491 11.373459 +95.0854 1.753273 +97.0074 2.081567 +98.0963 0.87334 +99.0188 2.82359 +99.044 0.75107 +103.054 2.206422 +104.0494 5.867679 +105.0334 35.301591 +105.0447 8.723581 +105.0572 2.592362 +105.0698 5.397986 +106.065 42.70605 +107.0489 1.834571 +107.0854 0.889109 +115.0541 15.895907 +116.0494 1.902556 +116.0618 0.658398 +117.0333 8.826852 +117.0698 41.324887 +118.0649 2.753278 +119.0491 0.52191 +119.0727 0.71152 +119.0854 5.15099 +128.0619 3.889383 +129.0698 4.363988 +131.0854 0.95955 +132.0442 2.566512 +133.0521 100 +134.0599 17.796008 +134.0962 11.545878 +135.0802 0.534318 +141.0699 0.506013 +143.0728 3.905668 +144.0807 27.859004 +145.0283 6.416086 +145.0646 3.204359 +146.0599 0.662922 +154.0649 1.953093 +155.0601 3.594435 +162.0913 6.885004 +177.0654 5.453951 + +# SampleName = Sarafloxacin +# InChI = InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) +# InChIKey = XBHBWNFJWIASRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026155999989896372 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1311 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111011111010111111100111111101111111111011111000000000000000000000000000 +56.0495 0.894116 +58.0651 0.701928 +68.0494 0.111563 +70.0651 3.307664 +71.0728 0.168781 +85.0758 0.140126 +136.0558 0.225292 +148.0556 0.127072 +155.0603 0.156371 +159.0918 0.171934 +164.0504 0.133174 +171.0919 0.242072 +175.0667 0.165527 +189.0823 0.434032 +201.0662 0.209928 +203.0614 0.474488 +210.0714 0.137786 +221.0721 0.20753 +224.0873 0.147171 +229.0696 0.167556 +237.0826 0.164243 +238.0661 0.677146 +239.074 0.124418 +242.0777 0.235948 +243.073 0.306471 +244.0812 0.196671 +250.0901 0.110166 +251.0979 0.34188 +252.0817 0.151126 +255.0728 0.175538 +256.0565 0.740905 +257.0647 1.38008 +258.0724 1.064712 +261.0824 0.149144 +263.0977 0.112061 +264.093 0.148738 +265.0771 0.153346 +265.1011 0.132284 +265.1137 0.109941 +267.0931 1.522057 +268.0812 0.127615 +269.0649 0.126524 +269.0878 0.259437 +270.0964 0.720119 +271.068 0.143625 +271.0804 1.477692 +271.1032 0.317955 +272.0755 2.288993 +272.0887 0.35438 +273.0833 2.439421 +278.085 0.164702 +278.1086 0.16894 +279.0929 3.807598 +280.0881 0.837046 +281.0885 3.136995 +282.0724 0.286709 +283.0676 0.668162 +284.0758 0.442396 +285.0835 13.603918 +286.0914 0.836074 +289.0549 0.505226 +291.0933 0.16932 +291.117 0.16992 +292.0883 1.516564 +292.1244 1.63929 +293.0955 2.844526 +293.1084 0.337109 +294.1038 3.167896 +297.0834 1.688029 +298.091 0.11072 +299.099 100 +304.125 0.182286 +305.1092 0.251157 +306.1033 0.484423 +307.1114 0.713723 +311.062 0.1668 +311.0989 0.88138 +312.0948 0.230636 +312.1306 0.621113 +313.102 0.174597 +320.0831 1.000376 +320.1192 1.710169 +321.128 0.2804 +322.1351 12.92929 +324.1305 0.311621 +325.079 0.683877 +325.1151 0.788441 +338.0933 0.883887 +340.0907 0.118791 +340.1257 2.075704 +342.1413 12.769623 +343.089 0.908331 +348.1143 7.006383 +366.125 8.035936 +368.1206 36.713976 +386.1311 61.038107 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803999996738639 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.9934 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.9188 1.210092 +270.9875 1.770749 +285.9748 36.969928 +286.9826 6.646455 +311.9775 0.175068 +313.9937 100 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0921 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +51.0228 0.632093 +53.0385 3.639407 +55.0178 7.177215 +55.0542 18.007708 +56.0494 16.348746 +57.0335 7.622791 +57.0698 6.557681 +59.0491 23.060326 +65.0384 0.600788 +67.0541 4.850169 +69.0333 5.004255 +69.0699 7.525503 +71.049 3.477635 +71.0853 0.932581 +73.0282 2.60429 +73.0645 0.572858 +76.0391 0.661148 +77.0383 1.237942 +79.0541 12.285319 +81.0333 0.700513 +81.0697 8.96552 +83.049 2.195829 +83.0853 5.507193 +84.0806 7.180776 +87.044 1.153588 +88.0392 3.788808 +89.0384 8.04981 +91.0542 66.700408 +93.0697 1.362224 +95.049 7.791874 +95.0854 3.09448 +97.0074 1.197827 +98.0964 5.029186 +99.0188 5.911904 +99.0439 2.703453 +99.0805 2.097416 +101.0597 0.679144 +104.0492 3.098417 +105.0334 61.347115 +105.0697 6.082674 +106.065 61.465773 +107.0491 2.35254 +107.0855 1.283868 +109.0644 0.804175 +109.101 1.148714 +111.0232 0.63453 +115.0136 0.650463 +115.0541 7.821304 +117.0333 7.465705 +117.0697 63.276572 +118.0648 3.088107 +119.0489 1.153213 +119.0854 12.707839 +121.0648 0.620096 +123.023 0.990129 +123.0801 0.662835 +126.0911 3.293743 +128.0618 2.369223 +129.0698 8.269131 +131.0855 2.907777 +132.0441 1.22557 +133.0521 100 +134.0599 40.485992 +134.0962 28.000847 +143.0728 2.213449 +144.0807 68.431728 +145.0282 18.88499 +145.0646 5.601857 +145.101 2.32086 +147.0808 0.744565 +154.065 2.436331 +155.0601 2.268373 +162.0911 57.822242 +172.0754 4.448456 +175.0015 0.724132 +177.0657 40.263297 +187.0749 0.679331 +205.0607 2.537181 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03356400000598114 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1245 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +57.0345 24.631338 +58.0298 9.21386 +59.0138 5.793087 +66.0349 0.920847 +68.0142 0.392847 +68.0508 0.233019 +70.0299 4.430178 +77.0396 0.785845 +82.0298 3.09795 +84.0454 46.36638 +85.0169 2.561505 +86.0611 0.45821 +90.0349 0.85325 +91.0553 3.951735 +92.0507 0.180515 +93.0345 0.436235 +96.0329 1.506602 +97.0406 0.77836 +98.0246 1.109368 +99.0325 0.342427 +100.0403 0.446859 +102.0348 5.12811 +104.0505 7.256465 +105.0709 0.225369 +106.0661 0.339562 +108.0217 0.231127 +108.0328 0.222751 +110.0247 6.027476 +111.02 29.167498 +112.0404 4.609226 +114.0563 0.228056 +116.0506 10.388426 +118.03 2.443186 +118.0663 2.274584 +119.0501 0.450889 +120.0456 0.902272 +121.0295 3.623085 +130.0661 4.660935 +131.0375 0.331926 +132.0454 7.280825 +133.0658 1.687802 +134.0611 11.831571 +142.0508 1.330378 +143.0612 0.203011 +146.0244 0.254843 +146.0609 0.269059 +148.0768 100 +150.0559 1.06938 +156.0816 0.478827 +157.0773 0.29394 +158.061 1.659932 +161.0719 0.87539 +164.0353 0.468669 +171.0927 8.619867 +174.0923 1.713807 +175.0876 61.85835 +184.0641 9.647765 +190.0873 1.437113 +199.0876 12.574261 +201.067 1.929663 +202.0748 4.762557 +207.1138 68.237946 +217.0979 0.90012 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.999997488790541E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.008 +# NumPeaks = 156 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +50.0151 2.699259 +51.0228 1.657842 +52.0307 0.87387 +53.0386 4.610652 +54.0338 0.604986 +55.0416 0.450482 +62.015 0.189119 +63.0229 1.134433 +64.0181 0.152139 +64.0307 0.485834 +65.0385 2.437661 +66.0464 0.845158 +67.0416 0.79742 +74.015 0.134653 +75.0228 1.228598 +76.018 0.316058 +76.0307 3.504377 +77.0385 3.681618 +78.0338 13.256041 +78.0464 11.365114 +79.0416 7.118709 +80.0494 13.698766 +81.0334 0.186755 +82.0287 0.175415 +88.0307 0.55287 +89.0385 4.368881 +90.0338 0.92517 +90.0464 2.463547 +91.0417 0.97185 +91.0542 0.16164 +92.0494 0.584721 +93.0573 0.434295 +94.0413 0.187456 +95.0365 2.789002 +95.0491 5.86866 +96.0443 18.974714 +102.0337 0.364079 +102.0464 2.477061 +103.0416 5.008513 +103.0542 2.543012 +104.0494 53.440455 +105.0447 7.883379 +105.0573 10.037847 +106.0285 0.154712 +107.0602 0.320425 +110.0601 0.505099 +111.0314 0.391664 +113.0385 0.568778 +114.0338 0.526546 +114.0464 0.98533 +115.0289 1.047489 +115.0417 1.013408 +115.0542 2.502083 +116.0493 1.232863 +116.9334 0.140744 +117.0446 0.430121 +117.0572 2.284212 +117.0699 0.120954 +118.0525 0.190213 +119.049 0.10938 +120.0442 0.135338 +121.0396 0.405565 +125.0384 0.58558 +126.0463 2.1284 +127.0417 1.094486 +127.0542 5.906895 +128.0495 8.175436 +128.0619 2.723412 +129.0447 3.591802 +129.0572 5.293431 +130.0526 5.426449 +130.0651 27.187604 +131.0603 6.460932 +132.0442 0.177508 +132.0569 0.32053 +133.0521 0.440657 +134.0599 0.166083 +135.0315 0.402199 +137.0385 0.427496 +137.047 0.66112 +138.0463 1.429381 +139.0542 4.503486 +140.0494 8.456378 +141.0572 3.046101 +142.0526 1.748548 +142.0652 0.919385 +143.0603 0.291322 +144.0444 0.636777 +145.0648 5.974014 +146.06 4.811039 +147.0553 0.127309 +152.0494 1.571821 +153.0447 0.947227 +153.0573 8.455219 +154.0651 84.561178 +155.0603 20.945547 +155.0729 3.572906 +156.0566 0.389856 +156.0681 1.886783 +156.0806 0.634476 +157.0522 0.472388 +157.0759 2.150363 +161.0472 1.259467 +162.0423 2.253425 +164.0494 7.734058 +165.0448 0.466649 +165.0572 5.382126 +166.0531 1.925662 +166.0651 7.307516 +167.0608 0.958647 +167.0729 3.066782 +167.9444 0.463205 +168.0682 2.517446 +168.0806 0.153055 +169.076 2.662983 +170.0599 2.163668 +171.0551 0.406571 +172.9597 0.651426 +178.0521 0.348114 +179.0603 46.964112 +180.0682 32.288722 +181.0759 100 +181.9599 1.475843 +182.0718 1.406357 +182.0838 9.945571 +182.9552 1.512753 +183.0556 0.940249 +183.0677 0.116643 +183.9756 2.090979 +184.063 0.83789 +184.0753 0.135803 +185.0469 0.383556 +185.0709 0.506905 +186.0425 0.124555 +190.0524 0.166931 +191.0603 2.869532 +192.0681 5.956181 +193.0633 1.042962 +193.0759 1.131912 +193.9475 0.120478 +194.0711 0.57113 +195.0552 0.335669 +197.0709 0.376841 +206.0713 8.090056 +207.0791 26.584885 +208.0869 10.042912 +208.9708 2.215471 +209.0707 0.459912 +212.058 5.850445 +217.0634 0.152983 +218.0711 0.108064 +221.9423 0.575501 +231.9756 1.010064 +244.9831 0.764148 +258.9865 22.70279 +259.9942 0.900304 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0633 +# NumPeaks = 183 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +50.0151 13.923087 +51.0229 9.78511 +52.0181 1.395438 +52.0307 1.06052 +53.0021 3.145903 +53.0385 14.115708 +53.9973 0.325671 +54.0338 1.076031 +55.0177 0.999076 +61.0071 0.658635 +61.9792 1.536096 +62.015 3.785209 +63.0229 19.461457 +63.9948 0.21267 +64.0181 1.505478 +64.0307 1.75671 +65.0385 59.746045 +66.0338 0.32168 +66.0463 2.678654 +67.0417 0.318063 +67.0541 0.268702 +67.9892 0.163376 +72.9839 8.713734 +74.015 7.542247 +75.0228 50.673242 +76.0181 8.080209 +76.0306 15.321179 +77.0384 35.616592 +78.0337 4.831291 +78.0463 31.68679 +79.0178 0.634602 +79.0415 5.197345 +79.0541 0.548495 +80.0494 1.528368 +81.0334 2.111615 +84.9838 3.575456 +86.0149 0.307297 +86.9995 2.766685 +87.0103 0.197694 +87.0229 0.73542 +87.9948 0.330932 +88.0181 1.908468 +88.0306 1.37966 +89.0385 44.200321 +90.0338 2.246377 +90.0464 5.496297 +91.0542 28.055137 +92.0256 0.577896 +92.0494 2.696186 +93.0335 0.887214 +94.0412 1.843971 +95.0491 42.725438 +96.0443 4.430149 +96.9839 2.370765 +97.9791 0.307663 +98.0149 0.180584 +98.9995 2.955306 +99.0102 0.978401 +99.0228 0.309053 +100.0073 2.166272 +100.0181 5.762007 +101.0026 0.684072 +101.0385 0.163905 +102.0337 12.821189 +102.0463 1.478863 +103.0416 18.149718 +104.0494 100 +105.0446 27.210145 +105.0572 10.342867 +108.9839 0.308609 +109.0648 0.179118 +110.0599 0.227933 +110.9995 4.312892 +111.0312 0.243921 +111.0439 0.264802 +111.9947 1.108905 +112.0073 0.69564 +113.015 1.910343 +113.0384 2.026574 +114.0104 1.475952 +114.0336 1.563335 +114.0464 0.574579 +115.029 0.55079 +115.0415 0.83811 +115.0541 5.242383 +116.0367 0.625723 +116.0494 1.946018 +117.0571 1.621277 +118.0286 1.452352 +119.0491 0.143688 +120.0443 3.067146 +121.0396 0.283005 +122.9995 4.488393 +123.9948 2.694785 +125.0026 0.754075 +125.0151 0.203846 +125.0384 1.244851 +126.0106 0.15467 +126.0463 2.919708 +127.0182 2.804539 +127.0417 0.515454 +127.0542 1.735033 +128.0494 1.985924 +128.0619 1.659702 +129.01 5.399245 +129.0446 12.731743 +130.0053 1.038101 +130.0399 14.914287 +130.0525 0.792775 +131.0604 1.527077 +132.0569 0.152306 +135.0314 1.190708 +135.9948 0.852918 +137.0025 0.633215 +137.0385 1.503294 +138.0104 6.699001 +138.0463 1.325761 +139.0056 14.430706 +139.0541 7.470654 +140.026 2.837474 +140.0493 7.584018 +141.0573 0.193955 +145.0647 1.198644 +146.0599 0.343179 +147.0552 0.317922 +150.0463 8.316017 +151.0541 5.653634 +152.0619 40.515685 +153.0572 2.258397 +153.0697 6.464978 +154.0055 0.219103 +154.0649 2.017868 +155.0602 3.336167 +155.0729 0.245197 +156.081 0.204546 +161.0386 0.256074 +162.0466 1.818803 +163.0541 37.925877 +164.0009 2.112624 +164.0494 7.250801 +164.0618 6.885423 +165.0213 0.873125 +165.0573 1.018406 +165.0697 15.359004 +166.065 2.492492 +167.0728 0.839497 +168.0568 2.35664 +169.0647 13.674311 +170.0601 1.007942 +173.0151 0.291194 +174.0107 0.221753 +175.0413 0.147563 +177.0571 7.544818 +178.065 16.908295 +179.0606 5.710333 +179.0728 17.323932 +180.0806 15.56447 +181.0752 0.498518 +182.0599 0.307053 +183.068 0.564155 +188.0493 4.343313 +189.0572 3.376955 +190.0649 24.8316 +191.0602 0.306702 +191.073 1.370942 +192.0681 1.651464 +193.0523 0.725683 +194.0599 0.644027 +196.0517 0.868096 +196.0756 0.806384 +199.0307 0.84984 +204.0554 0.309846 +204.0685 0.218717 +205.0759 12.236482 +206.0837 5.039171 +207.0676 0.584774 +207.0913 0.579511 +211.0629 1.052997 +213.034 0.611039 +214.0417 0.197505 +217.075 0.201356 +224.0259 0.160357 +239.037 0.176821 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803999996738639 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.9934 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.9189 100 +285.9747 1.033588 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803999996738639 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.9934 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.9189 100 +285.9748 13.422724 +286.9825 0.186632 + +# SampleName = Sarafloxacin +# InChI = InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) +# InChIKey = XBHBWNFJWIASRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026155999989896372 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1311 +# NumPeaks = 266 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111011111010111111100111111101111111111011111000000000000000000000000000 +50.0151 8.686572 +51.023 6.461104 +52.0182 1.453671 +53.0022 6.25308 +53.0386 2.114743 +54.0339 0.32601 +55.0179 0.345283 +56.0495 2.425177 +57.0135 55.459441 +59.0292 2.772846 +61.0073 7.051718 +62.0151 16.012292 +63.023 38.46758 +64.0182 2.696342 +64.0308 0.449755 +65.0022 1.09586 +65.026 0.405839 +65.0386 2.982224 +68.0057 3.002464 +68.0494 0.429769 +69.0135 2.314571 +70.0214 4.562393 +71.0292 0.836454 +74.0151 49.859732 +75.0229 100 +76.0181 6.816542 +76.0307 4.286707 +77.0385 5.630725 +78.0339 2.140657 +78.0464 1.563537 +79.0179 0.238347 +79.0417 0.261095 +80.0494 0.298161 +81.0135 37.805905 +82.0088 3.388088 +82.0213 2.87638 +83.0292 27.856059 +84.037 1.982543 +85.0073 4.086176 +86.0151 8.254099 +87.0105 2.740737 +87.023 14.43291 +88.0182 5.536317 +88.0308 3.88708 +89.0386 19.414008 +90.0339 1.196153 +90.0465 1.361507 +91.0417 0.35529 +91.0543 1.178968 +92.0057 1.217958 +92.0258 0.301365 +93.0136 2.81249 +94.0214 7.85883 +95.0291 3.786169 +95.0492 7.494473 +96.0244 0.364348 +96.037 3.177819 +96.0445 1.624923 +97.0323 0.236593 +98.0152 13.562116 +99.023 20.802289 +100.0182 9.373478 +100.0307 2.650172 +101.0198 2.376976 +101.0387 3.389046 +102.0339 3.311728 +102.0465 4.797958 +103.0418 0.55003 +103.0543 0.897845 +104.0494 1.016564 +105.0136 16.385929 +105.0448 4.400401 +106.0088 1.855049 +106.0214 5.787222 +107.0292 80.763652 +108.0244 4.481732 +108.037 3.798502 +109.0449 3.87934 +110.0152 5.027146 +111.0103 1.127031 +111.023 3.667281 +112.0182 2.338085 +113.026 0.923213 +113.0393 6.680496 +114.0339 4.66433 +115.0417 1.413217 +115.0543 2.230819 +116.0495 1.110863 +117.0573 0.45722 +118.0214 1.274681 +118.0288 0.489156 +119.0292 1.399572 +120.0371 6.856301 +120.0443 0.525325 +121.0322 1.385723 +122.0152 4.355061 +122.0401 3.252593 +123.023 11.481783 +123.0354 7.264864 +124.0183 3.999457 +125.0199 3.296752 +125.0388 2.529267 +126.034 4.720122 +127.0417 1.560721 +128.0495 5.805109 +129.0135 3.764292 +129.0447 8.289114 +130.0089 1.031925 +130.0401 2.635664 +131.0292 18.298885 +132.0245 8.13387 +132.0371 1.447195 +133.0323 1.418748 +133.0449 8.509323 +134.0401 3.113328 +135.0478 1.210501 +136.0315 1.198928 +137.0387 2.64934 +138.0112 0.400348 +138.0341 1.650761 +140.0496 2.106605 +141.0572 0.464117 +142.0214 1.235752 +142.0654 0.400555 +143.0292 1.916859 +144.037 5.789791 +145.0325 1.821811 +146.0402 3.927624 +146.0531 0.382725 +146.0602 0.292608 +147.0231 3.427373 +147.0353 2.331945 +147.0477 0.538086 +148.0182 2.512502 +148.0307 1.215717 +148.0559 1.673081 +149.0198 4.618842 +149.0388 3.885611 +150.0343 1.885143 +150.0465 5.496396 +151.0356 7.647645 +151.0418 0.93089 +152.0306 0.433112 +152.05 1.527064 +152.0624 0.271332 +153.0447 1.293582 +153.0576 0.397656 +154.0401 3.250749 +155.0292 19.214763 +156.0246 2.65176 +156.0371 4.078235 +157.045 9.257188 +158.0401 11.185192 +161.0387 15.308836 +162.0274 1.353691 +162.0464 2.129739 +163.0414 0.367535 +163.0544 5.087012 +164.0438 0.287129 +164.0496 2.525299 +165.0448 0.473305 +166.0214 0.541158 +167.0293 2.067748 +167.0491 0.921233 +168.0372 19.582663 +168.0441 1.294309 +169.0326 1.35821 +169.0449 0.795217 +170.0409 1.669881 +170.0529 3.941723 +170.06 0.418219 +171.0477 1.075305 +173.0198 3.554731 +173.0513 1.572923 +174.0275 1.738431 +174.0344 1.132054 +174.0466 5.11991 +175.0354 9.233959 +175.042 3.268761 +176.0307 4.909113 +176.0622 0.498018 +177.0573 1.051303 +179.0293 36.098843 +180.0249 4.770154 +180.037 13.351984 +181.0449 55.016747 +182.0402 17.734426 +182.0529 1.224636 +183.0481 0.346007 +183.0607 1.49648 +184.0556 1.061324 +186.0274 3.01522 +186.0341 5.619425 +186.0475 0.928469 +187.0422 2.414319 +187.0553 4.669762 +188.0428 2.585614 +188.0497 11.408487 +189.0574 0.973015 +190.0652 0.345532 +191.0293 0.332954 +191.0484 0.341283 +192.037 4.27441 +192.0444 0.527997 +193.0324 4.076581 +193.045 0.729015 +193.0648 0.467765 +194.0406 1.93944 +194.0528 4.143348 +194.0605 0.563975 +195.0479 7.020788 +195.0561 0.360358 +196.0559 1.882185 +197.051 1.944694 +198.0277 4.798583 +199.0354 58.51682 +200.0306 11.410637 +200.0431 1.867913 +201.0378 0.301641 +201.0507 5.450102 +202.0462 2.934878 +202.065 0.894448 +203.0611 0.313574 +204.0378 1.635558 +204.0558 1.157642 +205.0324 3.552777 +205.0452 2.720313 +206.0403 47.297511 +207.048 6.304789 +207.0582 0.399691 +208.0559 9.319651 +209.0636 0.991844 +210.0274 0.516013 +211.0433 0.905094 +211.0557 0.408189 +212.0271 4.477701 +212.0417 1.622055 +212.051 0.982098 +213.0384 1.514763 +214.0455 1.249882 +215.0418 0.836193 +217.0322 0.958365 +219.048 3.750917 +220.0561 2.762872 +221.0525 1.548635 +221.0634 1.372653 +222.0464 1.459875 +222.071 0.428894 +224.0308 8.348973 +225.0388 5.768733 +226.0465 21.986199 +227.0533 2.196058 +230.0402 0.451365 +232.0329 0.957112 +232.0437 0.536954 +232.0558 0.915257 +233.0514 1.658708 +234.0591 0.528357 +237.0218 0.920837 +237.0384 0.386227 +239.0381 0.340626 +239.0545 0.98019 +240.0622 0.456446 +247.0668 0.311005 +252.0491 0.432631 +257.0282 0.936504 + +# SampleName = Vigabatrin +# InChI = InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) +# InChIKey = PJDFLNIOAUIZSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0863 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000001000001000000001000010000001100000100011001011011000000100000001100100111111010010000000000000000000000000000 +65.0385 0.136909 +67.0541 6.996592 +69.0697 0.399004 +70.0651 0.204371 +71.049 100 +85.0645 0.146452 +95.049 3.439215 +112.0756 0.184882 +113.0595 48.132007 +130.0861 3.114713 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803999996738639 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.9934 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.9189 75.456937 +92.0505 0.285921 +270.9876 0.536726 +285.9749 100 +286.9825 4.159643 +311.9777 0.403982 +313.9928 0.509913 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0487 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +205.0536 0.138715 +224.0711 0.140864 +240.0226 0.206844 +241.0298 100 +242.0376 8.814507 +267.0333 0.208028 +269.0485 0.67567 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803999996738639 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.9934 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.9189 100 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04365200004485814 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.1555 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +154.0494 0.11042 +226.0708 0.140279 +243.0975 0.481646 +335.0539 0.130892 +381.06 0.567228 +398.0872 3.104542 +408.1078 2.564997 +426.1184 88.403605 +443.1449 100 +444.1289 38.439903 +458.1449 0.157073 +461.1553 85.973143 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.999997488790541E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.008 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +53.0385 0.210514 +65.0385 0.165364 +78.0337 1.191155 +79.0415 0.304508 +80.0494 14.435354 +92.0492 0.237444 +93.0573 0.124022 +96.0443 4.381797 +104.0493 0.770735 +105.0447 1.192533 +105.0572 3.922783 +106.0286 0.485042 +107.0603 1.271048 +110.06 0.488921 +117.0447 0.240588 +119.0603 0.425946 +124.0393 0.942002 +130.0525 0.154261 +130.065 0.496242 +131.0603 2.538243 +133.0521 2.155318 +154.0647 0.242593 +155.0731 0.351576 +157.076 0.191742 +165.0572 0.126514 +167.073 0.175065 +168.0684 0.119354 +168.081 0.220499 +169.0759 1.168111 +179.0603 0.260773 +180.0683 0.524486 +181.076 7.885756 +182.0838 100 +183.9756 23.58148 +192.0681 2.528903 +193.076 2.091868 +193.9603 0.378113 +194.0711 0.123524 +194.0839 0.445034 +207.079 0.602868 +208.0869 33.295277 +208.9709 7.517568 +209.0947 51.910775 +209.9786 0.263031 +210.0788 1.427255 +211.9705 1.077804 +214.0737 0.216659 +219.0793 0.235289 +222.066 0.126663 +236.0817 0.813701 +236.9655 0.293013 +237.0893 0.29294 +243.9755 0.382181 +244.9835 1.704199 +258.9865 8.185576 +259.9943 27.152287 +261.0021 17.490912 +270.9864 0.883572 +285.9973 0.674202 +286.981 0.404435 +287.0052 0.793262 +287.9899 0.270348 +288.0129 4.616702 +297.9967 0.119536 +298.9812 0.124975 +316.0079 2.902941 + +# SampleName = N-tert-Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3 +# InChIKey = ZWXQPERWRDHCMZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000010000000000000000001000000110100001010110000000000000000000000000000000 +50.1534 5.777613 +51.6242 6.135915 +53.0022 100 +53.0471 6.324568 +55.0541 7.254 +57.0698 34.511437 +58.0651 30.066901 +67.1648 6.485845 +69.306 7.955449 +79.1482 6.851509 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049496000002591245 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0574 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +50.0036 1.110281 +55.0302 10.768492 +64.0067 1.943304 +65.0146 11.665982 +65.9986 100 +67.0302 11.431645 +68.0142 0.265857 +69.0095 6.870907 +79.0177 31.489242 +81.0333 0.239902 +92.0255 17.763343 +93.0094 0.48132 +94.0411 10.201079 +95.0252 0.250698 +107.0126 2.532193 +108.0204 3.825221 +109.0283 0.135519 +120.0206 0.948043 +122.0361 1.379065 +123.0076 0.999755 +126.0311 1.096903 +135.0076 1.698128 +135.0314 10.948977 +164.0342 0.206276 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +51.0228 0.105626 +55.0179 0.517954 +55.0542 0.145528 +63.0229 0.125324 +65.0386 9.789079 +67.0542 1.443858 +77.0386 0.198945 +91.0542 100 +95.0492 0.578826 +108.057 0.116948 +109.0649 16.494386 +119.0604 38.851287 +155.0162 0.62309 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03261199998405573 +# MSLevel = MS2 +# IonizedPrecursorMass = 492.2517 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.0035 14.737612 +65.0145 100 +79.03 11.823002 +102.0348 8.30682 +232.0751 9.480709 + +# SampleName = N-tert-Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3 +# InChIKey = ZWXQPERWRDHCMZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000010000000000000000001000000110100001010110000000000000000000000000000000 +57.0699 41.219209 +60.0808 100 +116.1434 11.967297 + +# SampleName = 3,4-Methylenedioxy-N-methylamphetamine (MDMA) +# InChI = InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 +# InChIKey = SHXWCVYOXRDMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.1176 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010000000001001000010011000101110110001011000000000000011000001000111111011111111111000000000000000000000000000 +50.0151 50.104599 +51.0229 100 +53.0022 3.47881 +53.0386 26.122776 +53.9974 0.2778 +55.0178 2.934841 +56.0494 1.167609 +58.0651 4.53656 +63.0229 6.586253 +64.0307 1.206993 +65.0022 3.168713 +65.0385 28.127947 +66.01 0.270242 +66.0463 1.780341 +67.0542 0.70745 +67.9892 0.274572 +68.9971 0.19572 +75.0228 1.398617 +77.0385 70.705864 +78.0463 3.255299 +79.0542 23.026332 +81.0334 2.820656 +89.0385 13.635369 +90.0464 0.680231 +91.0542 5.751678 +92.0257 0.202503 +94.0413 0.589459 +95.0491 76.239585 +102.0464 2.116559 +103.0542 10.365316 +104.0621 0.320249 +105.0447 47.794636 +109.0648 0.199639 +115.0541 0.80634 +118.0413 0.264026 +121.0284 3.167392 +135.044 0.203348 +147.0441 1.676787 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +63.9624 0.330422 +79.9811 0.908686 +106.0662 12.607801 +107.0501 0.27134 +170.0282 100 +171.0122 1.421148 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +53.0022 0.258515 +56.0495 6.990037 +57.0573 1.792293 +58.0652 1.248495 +65.0386 0.288157 +67.0542 0.316557 +68.0495 3.287054 +69.0573 0.259363 +70.0651 100 +71.0729 1.641404 +80.0621 0.101726 +82.0652 3.112407 +83.0729 0.929793 +84.0808 2.5349 +86.06 1.276013 +93.0335 1.276555 +96.0808 1.145561 +97.0887 4.576472 +103.0542 0.45616 +109.0285 1.06254 +109.0449 9.78248 +111.0439 0.431668 +123.0441 6.697697 +123.0605 13.750855 +133.045 0.27067 +135.044 0.651932 +135.0605 6.752577 +136.0684 2.829908 +137.0762 1.523114 +138.0715 1.814299 +139.0391 1.54345 +143.0856 0.173844 +147.0444 0.387665 +147.0606 2.75881 +148.0683 1.664647 +149.0763 1.597494 +150.0715 2.788096 +150.0841 0.616782 +151.0391 17.12137 +160.0521 0.190381 +160.0683 0.184928 +161.0603 0.367918 +161.0762 6.018947 +163.0918 13.330746 +164.0871 3.116387 +175.0389 0.184432 +175.092 1.031894 +176.0471 0.218324 +176.0997 2.986182 +177.0549 0.286811 +178.1028 11.481276 +190.1027 1.107624 +192.1184 55.408499 +193.1263 2.733538 +208.1132 0.347616 +313.1235 0.455362 +330.1501 13.448403 + +# SampleName = Norfentanyl +# InChI = InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 +# InChIKey = PMCBDBWCQQBSRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1648 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010100110000110000010100010000011101001100110000011001101011000101101101101111010111111000000000000000000000000000 +55.0541 1.446898 +56.0494 3.8787 +57.0333 1.127694 +67.0541 0.475043 +82.065 0.239081 +84.0807 100 +132.0805 0.195018 +140.1068 0.231293 +150.0912 6.614703 +177.1384 11.920827 +216.1381 1.123394 +233.1645 92.60914 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +63.9624 0.166066 +79.9812 1.179529 +106.0662 14.840297 +107.0502 0.262762 +170.0282 100 +171.0122 1.590901 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011631999996097875 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.0915 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +61.9707 0.318094 +63.9625 1.619849 +69.0347 0.109813 +77.9656 100 +79.9574 1.057065 +79.9812 0.622394 +80.9652 0.594635 +83.0138 0.156981 +85.0296 0.144984 +94.0299 0.108627 +94.9684 0.135614 +95.9762 9.078105 +96.9601 0.243705 +97.0296 0.26982 +112.0406 0.169923 +122.0249 0.109054 +124.0405 0.161283 +125.0246 0.121188 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011631999996097875 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.0915 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +63.9624 0.263582 +77.9656 78.13546 +79.9574 1.151961 +79.9813 0.510216 +80.9652 1.761689 +83.0137 0.199348 +89.9656 0.740337 +95.9762 19.002991 +96.9602 0.297968 +98.0248 0.381759 +110.0249 0.316884 +112.0406 0.333983 +113.0246 0.105125 +119.9763 0.288384 +122.0248 0.716597 +124.0404 0.770285 +125.0245 0.133422 +128.0353 0.210675 +140.0354 0.574294 +161.9869 0.896113 +176.0023 0.229841 +203.9974 0.817236 +222.0078 0.223091 +280.0498 1.888194 +338.092 100 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03261199998405573 +# MSLevel = MS2 +# IonizedPrecursorMass = 492.2517 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +65.0145 8.305474 +76.0193 0.44528 +103.0302 0.730226 +116.0509 0.601114 +128.0384 0.768622 +129.0459 5.238301 +142.0411 3.212459 +143.049 2.238356 +143.0614 2.554384 +144.0567 4.339161 +145.0645 16.772689 +146.0724 9.579009 +147.0563 5.427749 +155.049 1.224028 +157.0407 14.492421 +158.0358 8.36567 +169.0519 15.190861 +170.0723 0.774529 +171.0564 41.644105 +171.0673 9.081972 +171.0799 7.86807 +172.0517 49.90612 +182.036 1.165098 +182.0723 0.514618 +195.0673 1.269878 +196.0511 2.536944 +198.0673 72.635381 +207.0804 0.648793 +209.0834 12.635493 +222.0928 3.707105 +234.0673 20.398924 +237.1033 16.427688 +247.0992 0.900827 +248.0824 2.68026 +248.106 2.331884 +249.0904 0.579174 +257.0829 0.578189 +258.0915 2.905854 +259.0854 2.159454 +259.0984 9.639346 +260.0942 15.463571 +262.0981 0.960461 +264.1141 100 +273.0785 2.370843 +274.1101 11.308513 +275.0939 21.652206 +285.0782 6.279069 +286.0728 1.142033 +287.0941 0.656106 +288.0884 0.67228 +302.1047 44.278093 +351.125 0.59155 +392.1517 2.07774 +393.1592 0.564687 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011631999996097875 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.0915 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +61.9707 6.815997 +63.9625 100 +77.9656 83.048492 +79.9575 17.914964 +95.9762 0.91904 + +# SampleName = Mirtazapine +# InChI = InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 +# InChIKey = RONZAEMNMFQXRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026392000052055664 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1652 +# NumPeaks = 140 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +50.0151 0.447052 +51.0229 0.474619 +53.0022 0.190358 +53.0385 0.844313 +54.0337 0.115319 +56.0494 2.638016 +57.0572 1.187063 +58.0651 4.346159 +62.0149 0.102148 +63.0228 1.678665 +64.0181 0.138763 +64.0306 0.144 +65.0385 26.96767 +66.0338 0.515263 +66.0464 0.104683 +67.0415 0.593053 +70.065 3.360686 +72.0807 15.492425 +75.0228 0.117798 +77.0384 1.096592 +78.0337 3.120695 +78.0463 0.435352 +79.0415 1.021279 +79.0541 1.055309 +80.0493 2.780682 +81.0335 0.100556 +85.0761 0.1221 +89.0385 3.984099 +90.0338 3.138214 +90.0463 0.740345 +91.0415 1.345334 +91.0541 7.251759 +92.0494 7.33435 +93.0572 1.293174 +95.049 1.591913 +95.0602 0.168878 +96.0443 3.962392 +102.0464 0.180053 +103.0541 3.973332 +104.0493 1.232867 +104.0619 0.478209 +105.0447 1.392283 +105.0698 1.468139 +106.065 0.43876 +107.0603 0.477202 +108.0443 0.642856 +110.0599 9.097742 +115.0541 15.763068 +116.0493 5.208624 +116.0619 0.741397 +117.0446 3.94377 +117.0571 3.108043 +117.0696 0.728365 +118.0524 1.617108 +118.0649 0.426523 +119.0602 0.998002 +125.0383 0.138962 +126.0463 0.549741 +127.054 1.427242 +128.0493 1.518102 +128.0619 3.252735 +129.0445 0.589643 +129.0572 0.836942 +129.0699 0.530215 +130.065 7.918012 +131.0602 2.559081 +131.0728 1.445407 +132.068 0.518583 +132.0806 0.318618 +133.0759 0.536664 +134.06 0.562689 +135.0551 2.169748 +139.054 3.233481 +140.0494 2.070118 +140.0618 2.956715 +141.0572 0.353099 +141.0697 6.807488 +142.065 0.582358 +143.0603 0.164303 +143.0728 1.149491 +144.0807 2.548779 +145.0647 1.087092 +146.0599 0.880972 +150.0462 1.12583 +151.054 4.166512 +152.0619 9.133433 +153.0571 4.488873 +153.0697 2.625588 +154.065 2.517493 +154.0775 0.130549 +155.0602 3.020654 +155.073 0.162708 +156.0808 0.150431 +163.0542 0.437147 +164.0491 0.125516 +164.0618 0.890779 +165.0569 0.300148 +165.0698 4.027099 +166.065 11.718165 +167.0728 42.900504 +168.0685 3.552695 +168.0806 11.33192 +169.0646 9.632085 +170.0596 0.904318 +176.0619 0.190746 +177.0571 4.506285 +178.065 8.602828 +179.0604 6.736985 +179.0727 11.514805 +180.0688 1.249716 +180.0805 9.438804 +181.0757 1.061892 +181.0887 0.49322 +182.0964 0.138056 +184.0755 0.31889 +189.0695 0.370688 +190.0648 1.325917 +191.0601 0.174418 +191.0727 2.316992 +192.0679 5.070883 +192.0804 0.905225 +193.0759 38.511656 +194.0837 100 +195.0915 15.670736 +196.0754 0.753977 +203.0725 0.164025 +204.0552 0.123525 +204.0803 0.73975 +205.0759 2.906712 +206.0706 0.139629 +206.0837 1.737923 +207.0914 2.323416 +208.0993 0.349623 +209.1074 0.126751 +216.0803 0.96686 +217.0883 0.179658 +218.0836 4.310076 +219.0915 2.948504 +221.1065 0.14009 +231.0921 0.121241 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025059999984478054 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0121 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +82.945 0.850882 +91.0543 0.153565 +103.0542 0.223297 +107.0491 0.444315 +115.0542 0.139073 +118.0647 0.290971 +119.0491 0.238609 +119.0726 0.344094 +120.057 0.377366 +127.9664 0.989715 +130.0653 0.166787 +131.0492 0.307997 +132.057 1.57684 +133.0648 0.268567 +139.9666 0.245996 +146.0601 3.673076 +150.0231 0.977333 +155.026 0.264231 +158.0602 0.147645 +169.0318 0.508117 +170.0601 0.383379 +176.0263 0.363503 +181.0316 0.317615 +193.0289 0.481124 +197.0507 0.967131 +198.0584 28.035709 +199.0424 1.062355 +206.0368 2.053522 +208.043 0.509485 +210.0584 0.962549 +211.0425 2.146436 +212.0027 0.177761 +217.0086 1.215035 +227.9978 0.575397 +229.0057 56.717729 +230.0134 0.20592 +236.038 0.194659 +241.0057 20.562222 +244.0195 0.315913 +254.0036 0.497191 +272.0148 0.286141 +284.0147 0.240872 +289.9805 0.647478 +307.991 100 +319.9908 0.800433 +326.0015 1.5672 +338.0019 0.610818 +340.0168 0.238333 + +# SampleName = Varenicline +# InChI = InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 +# InChIKey = JQSHBVHOMNKWFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1182 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000011000000001000100100010001000001010110001000000100000001110010010000000011000101100101101011010011101000000000000000000000000000 +68.0494 0.393144 +114.0463 0.140169 +115.0542 2.371688 +118.0524 0.120848 +126.0462 0.502159 +128.0494 0.341223 +128.062 0.31919 +129.0698 0.827131 +140.0495 0.261934 +141.0699 5.296801 +142.0653 1.105274 +143.0604 2.098592 +145.0759 0.430136 +146.06 0.10557 +147.0803 0.112343 +153.0573 1.097416 +154.0652 1.362769 +155.0605 0.880545 +155.0728 0.455276 +156.0684 0.152784 +156.0808 1.820983 +157.076 1.188337 +159.0805 2.256054 +160.0758 0.261935 +161.0708 0.144667 +166.0652 0.833588 +167.0605 1.165052 +167.0729 1.497468 +168.0683 51.817813 +169.076 100 +170.0839 2.067164 +171.0916 5.768156 +179.0606 0.533726 +180.0682 14.215845 +181.0761 8.125826 +182.084 4.293335 +183.0917 70.805518 +185.071 0.118907 +193.0761 1.39395 +194.084 2.351738 +195.0917 31.095443 +212.1183 27.652156 + +# SampleName = Varenicline +# InChI = InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 +# InChIKey = JQSHBVHOMNKWFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1182 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000011000000001000100100010001000001010110001000000100000001110010010000000011000101100101101011010011101000000000000000000000000000 +168.068 0.39074 +168.0804 0.113162 +169.076 24.837811 +170.0841 0.158207 +171.0915 0.503988 +180.0683 0.149853 +181.076 0.769359 +183.0917 13.12052 +195.0917 3.435972 +212.1182 100 + +# SampleName = Varenicline +# InChI = InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 +# InChIKey = JQSHBVHOMNKWFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1182 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000011000000001000100100010001000001010110001000000100000001110010010000000011000101100101101011010011101000000000000000000000000000 +68.0495 0.110313 +115.054 0.122179 +141.0698 0.616144 +143.0604 0.315871 +154.0652 0.204517 +156.0806 0.477701 +157.076 0.231718 +159.0805 0.313887 +167.0601 0.316595 +167.0725 0.11066 +168.0683 11.90072 +168.0803 3.647036 +169.076 96.373846 +170.084 1.260944 +171.0917 3.769723 +180.0683 3.372259 +181.076 4.226034 +182.0841 0.858016 +183.0917 66.920705 +193.0757 0.500466 +194.084 0.472847 +195.0918 24.771313 +212.1183 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.072 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +55.0291 0.319427 +67.0291 0.392115 +68.0369 0.476121 +69.0447 35.24428 +79.029 0.106065 +80.0131 0.143189 +81.0448 0.804307 +83.024 3.472138 +93.0448 0.518816 +94.0401 0.983366 +95.0241 0.677283 +96.0557 48.37773 +97.0397 2.586274 +106.0402 0.137056 +108.0557 0.693368 +109.0272 2.184794 +110.0714 0.479635 +113.0347 0.156126 +120.0557 0.388568 +121.0511 0.159925 +122.035 0.409335 +122.0589 0.395616 +124.0507 100 +137.0823 0.538509 +140.0454 0.420713 +142.0613 3.353649 +149.0461 0.250825 +167.0567 0.115856 +181.0721 7.956694 + +# SampleName = Varenicline +# InChI = InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 +# InChIKey = JQSHBVHOMNKWFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1182 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000011000000001000100100010001000001010110001000000100000001110010010000000011000101100101101011010011101000000000000000000000000000 +63.0227 0.125303 +65.0385 0.115435 +68.0495 0.135073 +90.0465 0.327965 +91.0543 0.493573 +103.0543 0.162355 +114.0462 1.00345 +115.0542 12.207979 +116.0495 0.883598 +117.0699 0.405304 +118.0525 0.348582 +118.065 0.138981 +126.0464 4.0939 +127.0541 0.34386 +128.0495 1.02747 +128.062 2.15978 +129.0572 0.424147 +129.0699 2.317745 +130.0653 0.545876 +132.0569 0.155862 +133.0648 0.519174 +139.0541 0.159328 +140.0496 1.248775 +140.062 0.391132 +141.0576 2.339033 +141.0699 16.077613 +142.0652 3.379211 +143.0604 6.584054 +145.0649 0.936556 +145.076 0.143979 +146.06 0.526026 +147.0805 0.783878 +152.0496 0.106005 +153.0574 3.531458 +154.0652 2.748124 +155.0604 2.981829 +155.073 0.910671 +156.0684 0.664573 +156.0808 3.132784 +157.0761 2.140319 +159.0805 4.675525 +160.0756 0.326554 +161.071 1.089177 +166.0651 1.762359 +167.0606 2.205302 +167.0729 3.45721 +168.0683 100 +168.0807 10.983887 +169.076 78.037744 +170.0602 0.420501 +170.0838 1.600312 +171.0916 5.961604 +179.0604 1.817204 +180.0682 25.373767 +181.076 11.046716 +182.0839 9.14557 +183.0917 40.545193 +185.0708 0.105811 +192.0681 0.149997 +193.0761 3.847296 +194.0839 4.284615 +195.0918 18.094795 +196.0874 0.137852 +212.1183 4.562386 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +50.0151 1.926765 +51.023 6.180863 +53.0022 17.654261 +53.0386 7.23816 +53.9975 2.344083 +54.01 0.240531 +54.0339 2.510946 +55.0179 0.997802 +55.0416 1.255035 +55.0543 0.31314 +56.0495 8.434212 +57.0135 9.708221 +59.0292 4.951131 +61.0072 0.32301 +62.0152 0.977026 +63.023 8.314041 +65.0386 14.959006 +67.0417 2.704195 +67.0543 0.396319 +67.9893 2.575756 +68.0495 8.455181 +68.9971 1.165286 +69.0574 0.302954 +70.0652 14.769775 +74.0151 1.295955 +75.0229 12.615566 +77.0386 5.965418 +78.0087 0.836182 +78.0464 0.39379 +80.0494 1.224033 +81.0136 0.363363 +81.0336 5.344261 +81.0574 0.365707 +82.0652 3.075667 +83.0292 65.224821 +89.0386 13.284481 +91.0543 2.505826 +94.0213 0.235139 +95.0492 9.792421 +96.037 2.568925 +96.0809 0.271057 +97.0448 0.941948 +99.0229 0.844354 +101.0386 1.537869 +102.0464 2.799843 +103.0543 6.012936 +105.0448 7.913431 +107.0293 4.035522 +108.0371 0.30222 +109.0449 100 +113.0396 0.908736 +115.0543 55.181732 +116.0621 0.370639 +119.0492 0.980026 +120.0371 3.166573 +121.0449 1.583623 +123.0353 2.2974 +123.0605 1.0192 +125.0388 0.829769 +126.0465 1.25645 +127.0542 1.633258 +128.0621 4.171371 +129.0448 5.095228 +130.0652 0.321358 +133.0449 48.015797 +134.0527 1.522818 +135.0605 7.03849 +137.0235 0.862723 +145.0452 0.285582 +145.0652 1.637918 +146.0527 18.608315 +147.0606 2.636949 +148.0557 0.371579 +155.0604 3.623796 +159.0604 0.826802 +173.0512 0.507201 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015747999952964165 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0898 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +57.0447 10.556387 +60.0443 0.382187 +89.0385 0.161954 +91.0541 0.110122 +104.0493 0.565893 +105.0333 0.525286 +128.0259 0.32007 +138.0104 0.344658 +140.0261 0.11485 +151.0181 0.231925 +163.0055 0.729337 +164.0134 0.115585 +165.0212 0.41518 +165.0693 0.136072 +179.0368 0.294187 +180.0446 2.814217 +192.0805 0.283761 +205.0758 0.110808 +206.0839 0.161151 +208.0996 0.169189 +209.0833 0.112326 +214.0417 0.292983 +216.0573 0.122884 +218.0836 0.127104 +219.0916 0.269365 +220.0993 0.538326 +226.0415 0.278196 +227.0493 100 +231.068 0.716865 +239.0367 0.136925 +239.05 0.108216 +240.057 0.186088 +241.0525 22.343641 +242.0364 0.11986 +242.0601 0.48376 +246.102 0.154235 +247.1102 0.62483 +248.118 0.283225 +251.0368 1.454116 +252.0446 0.197925 +253.0524 0.280541 +254.0602 0.287387 +255.0681 14.843482 +256.0759 1.454338 +265.0524 0.117089 +266.0602 5.453577 +267.0552 0.266512 +267.0683 0.208347 +268.0636 0.277087 +269.0472 0.257771 +269.0837 4.22403 +270.0789 0.101853 +282.0789 28.401153 +283.0867 5.476074 +300.0895 0.178365 + +# SampleName = Ecgonine-methyl-ester (EME) +# InChI = InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 +# InChIKey = QIQNNBXHAYSQRY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1281 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000011001001100010100111001111001000010100010011111010111111110111000000000000000000000000000 +53.0385 0.354192 +55.0178 0.218766 +55.0541 0.377032 +56.0494 0.491276 +57.0572 1.36044 +58.0287 0.395381 +58.065 0.325442 +59.0127 0.201865 +59.049 0.279711 +65.0385 6.129684 +67.0416 1.899803 +67.0541 2.069181 +68.0494 5.547831 +69.0334 1.357734 +70.065 2.078553 +71.0126 0.481035 +71.0489 0.331172 +76.0392 0.311639 +77.0384 0.33984 +79.0541 5.149343 +80.0493 0.72028 +81.0573 0.565856 +81.0698 1.792509 +82.065 100 +83.0728 14.856113 +84.0443 0.534006 +84.0807 3.888559 +85.0646 0.160377 +91.0542 14.178326 +93.0334 11.091951 +93.0698 3.884567 +94.065 5.997493 +95.049 0.516309 +95.0728 0.84437 +95.0854 0.180016 +96.0806 7.981026 +97.0647 3.597761 +99.044 0.150177 +100.0756 7.292778 +105.0447 0.302607 +105.0698 0.735059 +106.065 0.185631 +107.049 0.348583 +107.0728 0.995978 +108.0806 8.443987 +109.0647 0.811375 +109.0885 0.155463 +114.0912 0.449805 +117.0571 0.413068 +118.0412 2.026026 +119.0491 10.290064 +120.0807 0.209678 +121.0646 0.342343 +122.0599 1.004749 +122.0963 7.979898 +123.0803 0.406057 +124.0756 0.960535 +124.112 2.028421 +125.0596 1.464451 +126.0912 0.240859 +132.0807 1.05065 +133.0645 0.240759 +135.0677 0.990065 +138.0911 0.501411 +140.1068 0.565227 +150.0912 7.586896 +151.0753 0.573533 +152.0705 0.211841 +154.0861 4.113686 +156.1017 0.854536 +164.107 0.184176 +168.1017 0.921462 +182.1174 34.836223 +200.1279 3.22752 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.072 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +68.0369 0.120498 +69.0448 9.246402 +81.0448 0.151391 +83.024 1.019051 +93.0449 0.228114 +94.0401 0.22257 +95.0241 0.223311 +96.0557 22.391217 +97.0397 1.027528 +108.0556 0.533588 +109.0271 0.38805 +110.0714 0.381374 +120.0559 0.389823 +122.0349 0.133995 +122.0589 0.155622 +124.0507 100 +137.0823 1.019909 +140.0454 0.138503 +142.0613 2.711602 +149.0459 0.292428 +166.0486 0.106984 +167.0565 0.11437 +181.0721 27.934505 + +# SampleName = Triamterene +# InChI = InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) +# InChIKey = FNYLWPVRPXGIIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03064800003471646 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1149 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000010000000010000000000001111110001000000000000011010001100000000000011110000000010100010000101100101100001010011101000000000000000000000000000 +82.04 0.173404 +92.0243 0.765975 +104.0495 8.974991 +107.0352 0.207843 +116.0494 0.403575 +131.0605 0.142099 +134.0462 0.523044 +141.0444 0.185922 +142.0526 0.182646 +143.0605 3.202637 +158.0714 0.175391 +161.0709 0.256139 +168.0557 4.115563 +170.0715 0.16197 +176.068 0.122981 +183.0667 0.911255 +185.0823 1.32381 +186.0663 0.180269 +193.0511 0.172273 +195.0667 11.925587 +210.0776 5.911916 +212.0933 8.729029 +213.0772 1.679954 +220.062 1.212333 +227.1041 3.958106 +237.0884 100 +238.0725 0.271508 +239.0916 0.107667 +252.0991 0.258822 +254.115 79.836509 + +# SampleName = Norsertraline +# InChI = InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2 +# InChIKey = SRPXSILJHWNFMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030840000022180902 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0654 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000001001001000000000010111010001100000100010010000000110000000001101101100011010011101000000000000000000000000000 +63.0227 0.119177 +65.0385 0.140785 +72.9837 0.262076 +89.0384 0.682887 +91.0541 3.347567 +98.9995 1.246048 +115.0541 0.567009 +122.9994 9.126712 +124.0074 2.157263 +125.0151 0.528577 +127.054 0.243147 +128.0619 6.222128 +129.0697 11.5857 +132.9605 0.993556 +145.0646 0.631725 +155.0603 1.191582 +158.9761 100 +162.0229 1.45197 +190.0776 0.294796 +203.0852 0.325604 +204.0931 0.493979 +205.1011 1.164477 +212.0387 0.366824 +225.0466 0.749712 +245.9994 0.126446 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03261199998405573 +# MSLevel = MS2 +# IonizedPrecursorMass = 492.2517 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.0036 44.743737 +65.0145 100 +79.0303 19.417817 + +# SampleName = Sarafloxacin +# InChI = InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) +# InChIKey = XBHBWNFJWIASRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026155999989896372 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1311 +# NumPeaks = 276 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111011111010111111100111111101111111111011111000000000000000000000000000 +56.0495 4.235542 +58.0651 1.710662 +68.0495 0.842752 +70.0651 5.08392 +71.0728 0.345205 +83.0603 0.570386 +84.0682 0.140083 +85.0759 0.233074 +103.0541 0.209201 +109.0449 1.837257 +110.0401 0.800724 +115.0543 0.431515 +116.0495 0.843245 +117.0573 0.872555 +121.0449 1.171084 +122.0401 0.66514 +123.024 0.488039 +124.0558 0.123865 +128.0496 1.519479 +129.0447 0.143305 +130.0651 1.299223 +131.0606 0.438918 +133.0448 0.927102 +134.0401 1.534076 +134.06 0.939441 +135.0478 1.157757 +136.0557 2.627002 +137.0635 0.282201 +138.0349 0.659328 +138.0713 0.136829 +142.0651 0.282244 +143.0601 0.359137 +144.0444 0.126487 +144.0556 0.405028 +144.0807 0.133803 +146.0401 0.432044 +147.0239 0.240557 +148.0557 6.032835 +149.051 0.333201 +150.0349 0.442701 +150.0716 0.472459 +151.0664 0.276075 +152.0507 0.763896 +154.0659 0.225751 +155.0604 3.502574 +156.0444 1.112492 +156.0682 0.298784 +157.0758 0.409748 +158.0401 0.53423 +158.0599 0.105483 +158.0838 0.42974 +159.0551 0.124485 +159.0917 0.41015 +160.0432 0.325085 +160.0556 0.454458 +161.0512 0.878306 +161.0638 0.137787 +162.0351 1.352738 +162.0456 0.117666 +162.0717 0.453671 +163.0665 0.239438 +164.0507 1.096957 +169.0761 1.015279 +170.0714 0.479215 +171.0917 6.464238 +173.0509 0.628207 +174.0349 0.138686 +174.0589 2.687409 +175.0667 2.749956 +176.0507 1.250175 +177.046 0.294575 +178.0659 0.103453 +179.0618 0.417449 +180.0455 3.125013 +181.0762 0.127878 +182.0837 0.346444 +183.0544 0.422064 +183.0618 1.0911 +184.0557 0.214591 +184.0631 0.447838 +185.051 0.823937 +186.0351 0.139026 +186.0589 0.568019 +186.0714 0.232981 +188.0507 0.240304 +188.0746 0.136215 +189.0823 10.514655 +190.0652 0.51937 +191.0616 0.553989 +191.0978 0.67438 +194.0611 0.320593 +195.0563 0.222866 +196.0871 0.12488 +198.0724 0.103066 +201.0514 0.823938 +201.0659 2.250082 +203.0615 4.552411 +204.0455 0.23291 +204.0696 0.269298 +204.0808 0.465662 +205.0769 0.287108 +207.0568 0.130814 +208.0556 0.545893 +209.0636 2.943747 +210.0715 2.476266 +211.0792 0.582765 +216.0621 0.279588 +219.0566 0.305215 +221.0722 1.901317 +222.0714 1.255075 +223.0666 0.631614 +224.0747 0.235747 +224.087 1.836994 +225.0821 1.109212 +226.0461 0.243561 +226.0659 0.24672 +227.054 1.415706 +228.0621 1.737186 +229.0698 5.26695 +230.0775 0.316995 +231.0491 0.325735 +231.0728 0.348803 +231.0921 0.463597 +234.0715 0.802885 +235.0668 0.309903 +235.0794 0.592068 +236.0509 0.251012 +236.0744 0.72999 +236.0869 0.247415 +237.0586 0.52609 +237.0824 3.371629 +238.0664 4.291798 +239.0536 0.493223 +239.0741 0.838684 +239.0977 0.125153 +240.0619 1.294295 +240.0815 0.137797 +241.0568 0.205688 +241.0698 0.49664 +242.0652 0.260651 +242.0773 2.18541 +243.0731 1.508079 +244.0805 2.927269 +245.0648 1.852174 +246.0965 0.594348 +248.0739 0.398803 +248.0866 0.13212 +249.07 0.219133 +249.0821 1.656909 +250.0901 2.824337 +251.0738 0.295641 +251.0859 0.308081 +251.0979 3.079293 +252.0693 0.322451 +252.0819 1.356749 +252.0936 0.290278 +252.1058 0.328181 +253.0688 0.306626 +253.0792 0.129245 +253.0894 0.118326 +254.0645 0.28385 +254.0779 0.386692 +255.0507 1.014185 +255.0729 5.758442 +256.057 10.841803 +256.079 1.957907 +257.0648 8.752994 +257.0876 3.061288 +258.0725 4.678446 +259.0436 0.290519 +259.0675 0.379488 +259.0867 0.365952 +260.0744 0.438194 +261.0825 2.186143 +262.0656 0.101778 +262.0775 0.42954 +262.0905 0.429308 +263.0616 0.297598 +263.0853 2.505486 +263.0981 1.58697 +264.0933 4.171869 +264.1058 0.750921 +265.0771 1.498955 +265.1007 0.905817 +265.114 0.708231 +266.1092 0.935176 +267.0726 0.837004 +267.0929 2.602444 +268.0572 0.238892 +268.0805 0.988119 +269.0656 0.512475 +269.0885 3.399602 +270.0725 1.267191 +270.0964 19.14157 +271.0671 2.276453 +271.0804 5.907568 +271.1026 1.287473 +272.0754 4.187091 +272.0883 2.625091 +272.1173 0.464119 +273.0835 8.70088 +274.0901 0.10781 +275.0846 0.210483 +275.0983 0.391492 +276.0933 1.555707 +277.0786 0.691019 +277.1011 3.635069 +278.0727 0.147523 +278.0855 0.941011 +278.1082 0.778648 +279.0929 20.839776 +280.0892 1.044851 +280.1241 0.225405 +281.0885 9.151295 +282.0723 1.977094 +282.0968 0.403233 +283.0678 3.359674 +283.104 0.378469 +284.0525 0.495582 +284.0755 3.146426 +285.0835 26.715354 +286.091 0.689434 +287.0388 0.21969 +289.0545 3.002881 +290.072 0.125455 +290.109 0.658393 +291.0798 0.835616 +291.0929 1.041963 +291.1168 2.489179 +292.0881 9.666387 +292.1244 8.167161 +293.0725 0.430739 +293.0957 2.589842 +293.109 1.094653 +294.1037 4.007757 +296.076 0.118915 +297.0836 6.605857 +298.0548 0.292348 +298.0913 0.124473 +299.0991 100 +302.0629 0.537071 +302.1088 0.47768 +304.0876 0.746745 +304.1246 0.935389 +305.0732 0.425109 +305.0947 0.840011 +305.1105 0.136977 +306.1038 1.806766 +307.1112 0.47808 +309.0837 0.312807 +310.1154 0.227304 +311.063 1.80251 +311.099 0.720181 +312.0934 0.239327 +312.1306 2.37235 +316.0662 0.219039 +318.0674 0.303976 +318.1042 0.684012 +319.1117 0.781275 +320.0831 12.27567 +320.1193 6.639578 +322.1351 2.538623 +323.0821 0.270046 +324.1307 2.123141 +325.0789 2.852079 +329.0734 1.733776 +338.0935 10.173548 +340.09 0.237163 +340.1259 1.206589 +342.1413 0.948519 +343.0892 1.168286 +348.1143 12.383574 +352.1089 0.26767 +366.125 13.177193 +368.1206 15.225 +386.1311 24.553811 + +# SampleName = Fentanyl +# InChI = InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 +# InChIKey = PJMPHNIQZUBGLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951599995843935 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.2274 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010000110000010000010100000000011101001100110010011001101011000101101101001111010111111000000000000000000000000000 +55.0541 0.260167 +56.0494 0.164431 +57.0335 1.025466 +67.0542 0.234081 +69.0698 0.304172 +79.0541 0.213745 +84.0807 1.998756 +91.054 0.357693 +94.0651 0.372202 +96.0808 0.126561 +103.0541 0.250337 +105.0699 39.355581 +117.0698 0.310588 +120.0808 0.363707 +132.0808 3.505112 +134.0964 4.025694 +146.0964 3.914535 +150.0914 0.679609 +160.112 0.733632 +186.1278 0.825258 +188.1433 100 +190.1223 0.257825 +216.1383 3.375978 +281.2013 0.400795 +337.2273 3.230819 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038507999988723896 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0077 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +82.945 0.235615 +103.0542 0.308943 +115.054 0.113985 +129.0571 0.104889 +129.0699 0.104327 +130.0645 0.630806 +131.0727 0.266356 +132.057 4.215371 +134.0528 0.130083 +170.06 2.77472 +177.0342 0.231386 +205.0291 0.379881 +206.0368 14.803233 +210.0583 3.696643 +213.0382 0.305369 +230.0646 2.059602 +241.0054 100 +284.0143 0.881094 +319.9909 3.072027 +339.9971 1.797251 + +# SampleName = Sarafloxacin +# InChI = InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) +# InChIKey = XBHBWNFJWIASRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026155999989896372 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1311 +# NumPeaks = 372 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111011111010111111100111111101111111111011111000000000000000000000000000 +50.0151 2.589816 +51.0229 2.851918 +52.0181 0.254281 +53.0022 5.250763 +53.0386 4.219099 +54.0338 0.609124 +55.0179 0.406379 +56.0495 10.682706 +57.0135 9.519593 +58.0652 2.215903 +59.0292 1.352547 +62.0151 1.786616 +63.023 12.225454 +64.0182 0.317682 +65.0386 2.013848 +66.0463 0.236384 +68.0131 0.367012 +68.0495 4.121888 +69.0447 0.630053 +70.0213 0.446913 +70.0652 1.461774 +71.0292 1.071124 +74.0151 4.523979 +75.0229 33.64208 +76.0181 1.077682 +76.0307 0.977505 +77.0022 0.37364 +77.0385 6.036435 +78.0338 1.582046 +78.0464 1.243831 +79.0179 0.412894 +80.0495 0.508667 +81.0135 4.089595 +81.0448 0.374757 +82.0214 1.300205 +83.0291 30.125736 +84.037 2.761507 +87.0229 2.333927 +88.0182 0.623594 +88.0308 1.755877 +89.0386 39.623132 +90.0339 2.967474 +90.0465 3.467567 +91.0543 3.776855 +92.0495 1.151557 +93.0136 0.498805 +94.0213 2.48588 +95.0292 5.791338 +95.0492 11.058648 +96.037 5.752809 +96.0444 3.391452 +97.0324 0.337907 +97.0449 1.049807 +98.04 0.527093 +99.0229 3.032077 +100.0182 1.715381 +100.0309 0.478068 +101.0386 6.757205 +102.0339 3.225743 +102.0465 7.033285 +103.0417 1.55366 +103.0543 6.967175 +104.0495 5.462483 +105.0135 1.782468 +105.0448 7.213501 +106.0214 1.982578 +107.0292 90.195266 +108.0245 3.461234 +108.037 19.788228 +109.0449 21.754986 +110.04 3.173775 +111.0479 0.39393 +112.0318 1.015999 +113.0396 7.473545 +114.034 5.404201 +115.0417 3.090308 +115.0543 6.911868 +116.0496 7.295038 +117.0448 0.520491 +117.0574 4.528166 +118.0289 1.001085 +118.0653 0.422301 +119.0292 0.589688 +119.0493 5.69301 +120.0371 10.993135 +120.0444 1.568309 +121.0323 2.151956 +121.0448 5.663547 +122.0401 17.367758 +123.0353 16.354222 +124.0185 0.312995 +124.0555 0.379994 +125.0388 0.611895 +126.034 4.210602 +127.0418 3.079214 +128.0495 30.235308 +129.0447 26.306485 +129.0573 4.989303 +130.0401 3.982735 +130.0652 5.102708 +131.0293 3.825233 +131.0603 1.741557 +131.0729 0.31093 +132.0245 5.608808 +132.0371 1.103904 +132.0445 1.196786 +133.0323 6.136029 +133.0449 13.33893 +134.0401 24.786709 +134.06 2.890255 +135.0479 14.299999 +136.0196 0.318926 +136.0558 3.349179 +138.0342 0.971479 +138.0467 0.336872 +140.0369 0.574018 +140.0496 3.928523 +141.0448 1.330925 +141.0572 1.668763 +142.0528 2.04785 +142.0651 1.71143 +143.0291 0.402818 +143.0603 1.866348 +143.0729 0.580271 +144.0372 1.206734 +144.0444 1.45306 +144.0557 1.910716 +145.0324 0.600688 +146.0401 19.282708 +146.06 2.89036 +147.0242 3.238826 +147.0354 2.486453 +147.0479 4.237102 +148.0558 27.058686 +149.0388 1.780668 +149.0511 1.746022 +149.0637 0.597831 +150.0353 1.160143 +150.0466 0.485135 +150.0718 0.337229 +151.0354 2.302067 +151.0429 1.160817 +151.0545 0.416007 +152.0505 4.628581 +153.0448 4.209333 +153.0576 0.266294 +154.0401 5.711942 +154.0529 0.354337 +154.0657 0.492294 +155.0604 11.673041 +156.0371 2.050392 +156.0682 4.042267 +157.0451 7.872867 +157.052 1.020553 +158.0402 15.650557 +159.0354 1.470176 +159.048 1.576649 +160.0434 2.310188 +160.0555 0.603921 +161.0391 2.010194 +161.0513 2.090202 +161.0638 0.288206 +162.0349 1.296527 +162.0464 3.103039 +162.0714 0.383586 +163.0429 0.441821 +163.0543 7.503948 +164.0502 4.640702 +165.0224 0.285091 +165.045 1.67182 +166.0526 2.580448 +167.0294 0.324193 +167.0605 0.530685 +168.0372 2.906947 +168.0441 0.430818 +168.0557 0.379118 +168.0682 0.554024 +169.0448 1.745779 +169.065 2.302315 +169.076 1.44432 +170.0401 1.137798 +170.0528 6.984125 +170.0596 0.582629 +171.0479 1.692198 +171.0549 0.746698 +172.056 2.172513 +173.0511 30.539579 +174.0469 1.21205 +174.0589 9.956694 +175.0355 6.331371 +175.042 0.698401 +175.054 1.413792 +175.0666 1.920716 +176.0308 2.695308 +176.0432 0.943673 +176.0503 2.29471 +176.0621 2.024652 +177.0454 0.914067 +177.0576 2.018999 +177.0699 0.505304 +178.0652 1.409966 +179.0295 0.451521 +179.0379 0.536753 +179.0606 1.088362 +180.037 3.408381 +180.0456 1.96068 +181.0448 41.880931 +182.0402 11.151569 +182.0527 8.232773 +183.0487 2.594979 +183.0606 17.127715 +184.0323 0.606287 +184.0559 5.618724 +184.0635 0.435215 +185.051 1.59252 +185.0637 4.128549 +185.071 0.402624 +186.0478 4.383334 +186.0589 2.72039 +186.0714 0.395558 +187.0427 0.456606 +187.0551 5.197334 +188.043 6.333124 +188.0499 10.321583 +189.0385 1.023948 +189.0576 3.730673 +190.0464 0.501416 +190.0651 5.409251 +191.073 0.950629 +192.037 1.029662 +192.0452 0.2765 +193.0323 0.328682 +193.0449 1.146578 +193.0525 0.314559 +193.0649 1.927116 +194.0402 0.964538 +194.0526 4.915732 +194.0606 2.384223 +195.048 11.826204 +195.061 2.090089 +196.0559 11.421745 +196.0686 3.09343 +197.0511 5.297622 +197.0635 2.440496 +198.0715 3.15098 +199.0354 21.714426 +200.0306 2.031418 +200.0432 18.539029 +201.051 63.058314 +202.0463 16.498678 +202.0656 2.794487 +203.054 6.869823 +203.0615 5.220764 +203.0727 0.831544 +204.0382 11.236248 +204.0552 1.60091 +204.081 1.000475 +205.0453 1.008874 +206.0403 14.512906 +207.048 12.137626 +207.0602 2.051103 +208.0559 87.606855 +209.0637 33.425438 +210.0586 1.715603 +210.0713 2.25496 +211.0433 2.542456 +211.0557 0.990819 +211.0667 1.814124 +211.0784 0.554365 +212.0416 2.481786 +212.0507 2.370125 +213.0383 2.279582 +214.046 5.501671 +214.0588 2.517917 +215.0531 6.157658 +216.0614 6.990348 +217.0329 0.446591 +218.0607 0.392005 +219.048 5.721716 +220.056 7.881952 +221.0512 4.827198 +221.0636 7.882348 +222.0465 2.305177 +222.0594 1.89514 +222.0714 23.575222 +223.0667 9.171516 +223.0775 0.631462 +224.0312 0.329663 +224.0745 1.238356 +224.0866 0.518996 +225.0386 1.691394 +225.0494 0.684521 +225.0598 2.921768 +226.0464 91.577633 +227.0542 100 +228.0621 18.72443 +229.0573 6.34886 +229.0699 3.935469 +230.0402 0.355637 +231.0483 0.270231 +232.0332 5.169787 +232.056 4.130843 +233.051 3.694052 +233.0636 2.373191 +234.0588 11.244374 +234.0714 2.707391 +235.0669 9.268826 +235.0787 1.060458 +236.0503 1.518488 +236.0621 1.371288 +236.0739 3.359353 +237.0386 1.402973 +237.0589 1.28262 +237.0827 1.299328 +238.0469 2.577057 +238.0668 4.650105 +239.0379 1.481292 +239.0542 8.772693 +240.0619 16.733763 +241.0575 5.021569 +241.0691 0.852525 +242.0648 1.739693 +242.0777 1.968128 +243.0487 1.642745 +243.0732 1.164984 +244.0566 1.863518 +244.0807 0.537609 +246.0462 0.997527 +246.0719 0.324234 +247.0667 4.619363 +248.0746 2.895435 +249.0699 0.464378 +249.082 3.865965 +250.0663 0.775517 +250.0902 1.207641 +251.0628 0.2783 +252.0502 0.669348 +252.0621 2.646957 +253.0574 10.870822 +253.07 1.893997 +254.0414 1.398371 +254.0652 9.792811 +255.0495 4.204482 +255.0728 5.882252 +256.0569 12.317581 +257.0283 0.335921 +258.0357 0.474451 +258.0584 0.277388 +259.0439 0.558703 +259.0667 1.13591 +260.0742 1.936471 +261.0697 1.473719 +261.0827 1.156273 +262.0774 2.287123 +263.0612 0.431514 +263.0855 1.011082 +265.0563 0.280122 +266.0657 0.463259 +267.0726 1.668459 +268.0565 0.573839 +268.0808 0.571808 +269.0645 0.563008 +269.0895 0.282436 +270.0599 0.851883 +270.0729 0.953464 +271.0678 0.486379 +275.0849 0.359849 +276.0698 0.358224 +277.0774 0.425291 +279.0725 0.268337 +283.0684 0.58659 +297.0822 0.247731 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0921 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +50.015 0.246983 +55.0177 1.54047 +55.0542 4.205311 +56.0494 3.743591 +57.0334 4.68487 +57.0698 2.854195 +59.0491 13.580025 +67.0541 0.647558 +69.0333 1.334565 +69.0697 3.954041 +69.9923 0.262591 +71.049 1.926981 +73.0282 0.622259 +73.0645 0.533071 +76.0391 0.540361 +79.0541 1.33285 +81.0698 3.783811 +83.0488 0.496881 +83.0854 4.923019 +84.0807 3.727211 +87.0442 0.267994 +88.0392 2.677448 +91.0541 22.858089 +93.0697 1.052764 +95.0491 1.548188 +95.0854 1.287913 +97.0075 0.591558 +97.0646 0.43505 +98.0964 3.12116 +99.0186 1.574515 +99.0439 2.336217 +99.0804 2.530116 +101.0596 1.348543 +104.0491 0.308128 +105.0334 33.722846 +105.0699 2.236652 +106.065 18.100411 +107.0491 0.421586 +107.0854 0.408379 +109.0648 0.344747 +109.1009 0.97987 +111.023 0.31962 +111.044 0.336428 +111.0803 0.614027 +115.0136 1.651355 +115.0539 0.444826 +117.0697 23.293567 +118.0649 1.412776 +119.0854 14.697622 +121.0646 0.357182 +121.1011 0.470039 +123.0234 0.340716 +123.0803 0.298952 +126.0912 9.491773 +127.075 0.525439 +129.0697 3.461533 +131.0854 1.443649 +132.0441 0.367901 +133.0521 15.869675 +134.0599 11.254613 +134.0963 13.985574 +135.0801 1.033211 +139.0179 0.405806 +144.0806 26.798494 +145.0282 4.578187 +145.0645 4.444233 +145.1007 0.493708 +147.0802 2.921086 +154.0649 0.398174 +157.1011 0.309415 +159.0801 0.644728 +162.0912 100 +172.0754 6.19824 +173.0964 1.044188 +177.0657 39.33716 +189.0654 0.437022 +190.0858 1.420494 +205.0606 10.322167 +215.0817 1.235343 +233.0921 1.864978 + +# SampleName = Vigabatrin +# InChI = InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) +# InChIKey = PJDFLNIOAUIZSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0863 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000001000001000000001000010000001100000100011001011011000000100000001100100111111010010000000000000000000000000000 +53.0385 0.194407 +67.0541 7.381727 +69.0698 0.57286 +70.065 0.150149 +71.049 100 +85.0645 0.174795 +95.049 3.649154 +112.0757 0.175565 +113.0595 49.857931 +130.0862 2.926238 + +# SampleName = Norfentanyl +# InChI = InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 +# InChIKey = PMCBDBWCQQBSRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1648 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010100110000110000010100010000011101001100110000011001101011000101101101101111010111111000000000000000000000000000 +50.0151 5.264516 +51.0229 20.971028 +53.0022 6.501814 +53.0386 27.293955 +53.9974 2.150647 +54.0338 4.600807 +55.0542 100 +56.0494 38.427243 +57.0334 1.262372 +65.0385 3.865728 +66.0464 1.177116 +67.0416 5.658315 +67.0541 4.531862 +67.9892 0.973589 +68.0494 12.271356 +69.0572 2.609267 +77.0385 12.80295 +80.0493 1.214024 +82.0651 2.554451 +84.081 0.609478 +93.0573 3.576303 +94.0651 3.941639 +95.0491 18.245493 +105.0447 11.818261 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 224 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.0151 16.639302 +51.0229 13.314352 +52.0182 3.114195 +52.0307 0.589102 +53.0022 2.062539 +53.0386 6.208215 +54.0338 1.361879 +54.0464 0.946595 +55.0178 0.628922 +55.0417 0.89915 +56.0495 4.955736 +57.0574 0.165941 +58.0651 17.299046 +61.0073 2.312822 +62.0151 7.738719 +63.0229 41.123517 +64.0181 1.224386 +64.0307 8.075452 +65.0386 20.21882 +66.0464 2.092341 +67.029 0.141112 +67.0416 1.256386 +67.0542 0.213498 +68.0495 1.320045 +69.0447 1.024413 +70.0651 2.030238 +72.0808 0.132605 +74.015 5.554024 +75.0229 13.790794 +76.0181 4.167447 +76.0307 5.299685 +77.0385 9.140124 +78.0338 11.054263 +78.0464 3.630102 +79.0416 2.767372 +79.0542 0.547296 +80.0494 1.956053 +81.0335 0.860014 +81.0447 0.279612 +82.0526 0.16988 +82.0652 0.629173 +83.0603 3.958395 +86.015 1.262951 +87.0229 3.173937 +88.0182 1.573709 +88.0307 1.614036 +89.0386 100 +90.0338 2.234046 +90.0464 9.180951 +91.0416 1.0297 +91.0542 7.428073 +92.0494 0.902333 +93.0572 0.261092 +94.0412 0.303407 +94.0652 0.178724 +95.0491 16.669207 +96.0444 9.961457 +97.0761 0.248988 +98.0151 1.912304 +99.0229 3.744856 +100.018 1.103341 +100.0308 1.37178 +101.0385 1.061255 +102.0339 3.262029 +102.0464 9.48501 +103.0291 1.366092 +103.0416 2.021389 +103.0542 1.950347 +104.0494 6.725223 +105.0447 12.31689 +110.0601 0.246308 +111.0314 1.141838 +113.0385 6.229995 +114.0339 3.515221 +114.0464 0.539342 +115.0542 18.952798 +116.0495 2.137043 +117.0447 0.541994 +117.0572 1.801677 +118.0412 0.210292 +118.0525 0.319117 +119.049 0.623054 +119.0604 0.188485 +120.0445 1.427332 +121.0396 0.999377 +122.0358 0.167802 +124.0309 1.331236 +125.0386 4.760258 +126.0464 12.891028 +127.0417 2.594381 +127.0542 2.929612 +128.0494 2.569467 +128.062 4.228619 +129.0447 5.625682 +129.0572 0.92374 +130.0398 2.469613 +130.0651 0.796953 +131.0603 2.349246 +132.0445 0.225625 +132.057 0.271316 +134.0602 0.26629 +137.0386 3.89341 +138.0339 1.997545 +138.0466 1.064628 +139.0542 17.812026 +140.0494 12.279881 +140.0618 0.982633 +141.0571 0.901807 +141.0697 0.872401 +142.0524 1.062861 +142.0653 0.31021 +143.0492 1.445695 +145.0647 1.314861 +146.0601 0.663206 +149.0386 3.748791 +150.0464 34.626895 +151.0416 3.722447 +151.0543 3.300612 +152.0494 2.711388 +152.062 20.715941 +153.0447 1.863959 +153.0572 3.262483 +153.0696 0.743303 +154.0401 0.783284 +154.065 0.797893 +155.0603 3.895469 +156.0556 1.210259 +157.0521 0.660099 +159.0548 0.157115 +161.0386 1.46828 +162.0465 1.731462 +163.0542 25.959621 +164.0495 12.628669 +164.0617 3.851284 +165.0574 1.257447 +165.0699 11.937649 +166.0651 6.593661 +167.049 1.57049 +167.073 4.000836 +168.0568 3.843339 +169.0648 21.991442 +170.06 3.200169 +171.0549 0.177636 +174.0464 2.641736 +175.0417 5.889489 +175.0543 0.712953 +176.0499 1.882471 +176.062 7.852974 +177.0573 13.200631 +177.0699 0.818225 +178.0524 0.761172 +178.065 6.246977 +178.0777 0.728169 +179.0603 10.267543 +180.0557 0.979634 +180.0807 1.271903 +183.0681 0.270993 +184.0752 0.181835 +185.0472 0.257036 +185.0597 1.994348 +187.0412 0.259819 +188.0495 9.493539 +189.0447 1.582571 +189.0573 2.36698 +189.0699 0.323474 +190.0651 14.295541 +191.0605 2.193355 +191.0729 6.517377 +192.0684 2.361148 +192.0808 1.699601 +193.0523 1.383758 +193.0646 1.636163 +193.0886 0.532575 +194.06 4.198112 +195.0552 1.396258 +196.0518 1.977775 +199.042 1.038009 +200.05 0.139327 +201.0573 2.944198 +202.0525 1.949497 +202.0651 0.33038 +203.0603 3.984672 +204.0558 4.562236 +204.0678 0.59698 +205.0513 0.14743 +205.0761 0.810042 +206.0719 0.497724 +207.067 0.758433 +208.0754 0.146054 +213.0446 1.06952 +214.0524 0.16032 +214.0652 0.784494 +215.0604 2.558325 +216.0683 3.244003 +217.0637 0.623468 +217.0758 0.849101 +218.06 0.310574 +218.0839 0.244928 +220.0755 0.560744 +221.0469 0.882194 +221.0711 0.584633 +225.0575 0.329782 +226.0531 0.168774 +226.0646 0.29191 +227.0597 0.168899 +228.0552 0.558604 +228.0671 0.175428 +229.0764 0.33306 +230.0713 0.699738 +231.0672 0.239078 +238.0654 0.559251 +239.0599 0.307844 +242.0709 0.180864 +243.079 0.223318 +244.0751 0.214326 +245.0709 0.176381 +253.0761 0.19121 +254.0717 0.289396 +255.0671 0.254828 +256.0747 0.228264 +257.0821 0.325362 +265.0766 0.210266 +277.0761 0.344678 +304.0871 0.216659 + +# SampleName = Ecgonine-methyl-ester (EME) +# InChI = InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 +# InChIKey = QIQNNBXHAYSQRY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1281 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000011001001100010100111001111001000010100010011111010111111110111000000000000000000000000000 +82.0649 1.3632 +100.0756 0.100825 +108.0806 0.130342 +124.112 0.190348 +150.0913 0.320522 +156.1018 0.380089 +168.1017 0.933613 +182.1174 26.611372 +200.1279 100 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013491999993675563 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.9932 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9623 0.363088 +70.9461 0.212383 +78.9859 6.121849 +82.9461 1.503554 +88.0204 1.023581 +107.9414 0.442778 +115.9908 0.273962 +119.0503 40.32854 +121.0295 0.470401 +125.9519 0.764131 +126.9359 0.226164 +145.0659 1.197022 +151.9676 10.699459 +155.0173 0.874157 +168.9964 0.983737 +170.004 0.203671 +181.0329 0.578391 +183.0121 20.477419 +184.0199 2.684413 +185.0278 100 +199.0069 0.228084 +200.0718 0.33753 +209.0278 1.957977 +216.973 0.252889 +218.9887 0.524253 +221.0275 0.378594 +224.0388 0.993004 +227.0384 2.917699 +252.0336 1.98589 +264.0336 0.967495 +272.0395 0.604699 +335.987 1.604182 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03261199998405573 +# MSLevel = MS2 +# IonizedPrecursorMass = 492.2517 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +65.0145 0.249274 +142.0411 0.227131 +144.0567 0.180928 +147.0564 2.479181 +155.0495 0.132935 +157.0405 0.535221 +169.0519 7.854036 +171.0563 0.723216 +171.0676 1.303719 +171.0801 1.225148 +172.0517 6.607865 +195.0674 0.198543 +198.0673 9.134816 +207.0801 0.196702 +234.0673 0.824478 +235.1001 0.149505 +237.1034 0.265148 +238.1116 0.147962 +247.0985 0.144106 +248.1071 0.969678 +249.1031 0.680248 +259.0987 8.675827 +260.0941 0.694529 +263.1063 1.07216 +264.1142 79.466749 +274.1099 1.192455 +275.0938 6.393025 +275.1178 7.30839 +276.1254 8.588523 +277.1087 0.235988 +285.078 1.279759 +288.1151 0.193916 +289.1221 0.488472 +302.1048 100 +314.1173 0.136244 +315.125 0.245467 +335.1881 1.115426 +350.1533 0.391365 +362.1999 0.212476 +365.1408 0.558584 +374.1416 0.151794 +377.1407 0.433387 +378.136 2.236425 +388.2143 5.816926 +392.1517 5.310814 +393.1594 70.661794 +394.1671 1.759473 +419.1613 0.214989 +421.1782 5.71437 +425.1494 22.220472 +465.2409 3.323115 +492.2517 90.046553 + +# SampleName = Flumequine +# InChI = InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +# InChIKey = DPSPPJIUMHPXMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0874 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000000000000000000100000000101010000000111010001010001100110100111001100000011110100011111101010111111111111000000000000000000000000000 +244.0768 94.966275 +262.0873 100 +276.1029 1.810898 + +# SampleName = Mirtazapine +# InChI = InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 +# InChIKey = RONZAEMNMFQXRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026392000052055664 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1652 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +72.0807 3.66168 +195.0914 2.284981 +209.1071 0.532117 +223.1232 0.150357 +264.1493 0.122774 +266.1648 100 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004348000004483765 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1409 +# NumPeaks = 388 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +55.0188 0.633451 +57.0345 0.353869 +59.0138 0.432542 +63.0241 0.400793 +65.0397 0.322987 +65.9984 2.249306 +67.0188 0.486364 +67.0516 0.451485 +68.0141 0.343239 +68.9982 4.085526 +69.0346 2.63197 +71.0139 2.21073 +72.9932 2.062511 +75.0088 0.684285 +79.0189 1.46355 +80.0268 0.605559 +81.0345 3.554466 +82.0298 0.359458 +83.0138 6.140184 +84.009 9.241415 +85.0295 1.580463 +86.0248 0.720579 +87.0087 23.091916 +91.0188 2.295594 +93.0346 2.42892 +95.0138 8.853462 +96.0092 1.965567 +96.993 7.593263 +97.0294 7.096888 +98.0247 0.370831 +99.0087 6.269726 +100.0768 5.35671 +106.0297 0.53083 +107.0138 2.936544 +107.0504 0.312852 +108.0217 5.185709 +109.0295 9.517884 +111.0088 54.640906 +112.0769 0.405445 +115.0036 0.339277 +117.0346 0.361634 +119.0139 3.01 +119.0502 1.353128 +121.0296 3.656115 +122.0248 0.295183 +122.0372 0.607823 +122.0611 0.708109 +123.0088 10.981611 +123.0451 0.783068 +124.0165 11.781075 +124.0403 1.278134 +124.988 11.292818 +125.0243 19.678913 +125.072 13.667156 +126.0196 1.3665 +126.0322 1.810132 +126.056 10.24025 +127.0403 0.477432 +129.0671 0.311473 +133.0294 1.330506 +134.0248 8.58642 +134.0371 1.36367 +135.0087 10.691841 +135.0451 55.997572 +136.0164 1.723995 +136.0403 0.418038 +136.0766 2.248811 +136.988 2.366608 +137.0244 8.697213 +137.0482 2.26809 +137.0605 0.61518 +138.0194 0.664139 +138.0321 4.947709 +138.0561 1.442979 +139.0035 1.723959 +139.0149 3.061222 +140.0351 1.26241 +140.0718 8.33443 +141.0067 0.39699 +141.0194 3.575479 +141.0668 0.41703 +142.0145 39.417732 +142.9985 25.536791 +144.0669 0.482296 +145.0293 3.032586 +146.0373 1.241822 +147.0451 4.885079 +148.04 0.330062 +149.0118 0.495721 +149.0244 3.107775 +149.0482 2.017355 +149.9956 0.66757 +150.0196 7.895768 +151.0038 9.320194 +151.0275 13.058342 +152.0117 1.536439 +152.0353 2.46999 +152.0717 6.44651 +153.0194 5.41276 +154.0148 0.31899 +154.0383 2.93283 +154.0869 0.428651 +157.0657 2.784558 +158.0368 0.610493 +159.0451 12.188978 +161.0244 34.775658 +162.0199 5.684844 +162.0322 6.251402 +163.0038 9.855534 +163.0276 19.269753 +163.0401 37.49893 +164.0115 30.578614 +164.0354 6.151097 +164.0714 6.152424 +165.0192 1.37881 +165.0431 2.383605 +165.0557 0.559324 +166.0145 1.856065 +166.0871 1.462524 +167.0223 5.602456 +168.0302 8.561004 +168.0665 8.591443 +169.0142 0.668561 +169.0255 4.652827 +169.0616 7.032807 +170.0822 0.391419 +171.045 2.898464 +172.053 6.629661 +173.0245 5.323351 +173.0607 52.766959 +174.0321 17.265734 +175.0397 2.822868 +175.0761 0.322439 +177.0306 3.158378 +177.0556 1.761987 +178.0146 8.837385 +178.0514 2.178822 +178.9986 3.036973 +179.0225 1.327641 +180.0302 10.804544 +180.0662 3.126736 +181.038 36.338451 +182.0821 4.704067 +183.045 1.19695 +183.0817 4.435168 +184.0532 0.470375 +185.0241 0.492661 +185.0607 7.926031 +186.0319 1.704875 +186.0687 2.871455 +187.04 26.374353 +187.0763 1.662248 +188.0479 15.397553 +189.0194 4.210788 +189.0557 22.925939 +190.0273 1.333336 +190.0511 3.228437 +190.0872 0.724311 +191.035 5.754319 +191.0715 2.979967 +192.0309 0.348952 +192.0538 3.607741 +192.0668 0.417295 +192.1027 0.510702 +193.0622 1.813634 +194.0219 0.627791 +194.0459 0.474461 +195.0409 5.402024 +196.0249 5.290418 +196.0528 4.179375 +196.0609 0.61419 +197.0609 6.302465 +199.0395 2.832933 +199.0764 17.587607 +200.0476 2.84029 +201.0557 66.101665 +202.0269 0.741255 +202.0636 1.439407 +203.0349 6.352484 +203.0714 24.253067 +207.0775 6.209448 +208.0532 0.539868 +208.0613 2.612196 +209.0606 13.288754 +210.0691 6.819127 +211.0398 4.191508 +211.0765 19.046399 +212.0479 4.999568 +212.0845 0.437742 +213.0191 0.363455 +213.0558 5.355118 +213.092 1.741912 +214.0267 3.033064 +214.0633 0.367506 +214.9989 0.399927 +215.035 5.786227 +215.0712 1.300279 +216.0306 0.515743 +216.0426 2.185084 +217.0144 3.001651 +217.0505 5.026754 +217.0869 0.600199 +218.022 4.510127 +218.0819 0.506085 +219.0658 2.252737 +219.0813 0.548729 +220.0535 0.335669 +221.0602 0.584033 +222.0685 1.760448 +223.0765 12.625765 +224.0478 6.231132 +225.0557 16.004279 +225.0921 4.827047 +226.0633 2.614318 +226.087 0.484825 +227.0352 7.040819 +227.0713 28.237688 +228.0428 3.040669 +229.0505 11.550981 +229.087 3.039254 +230.0218 1.775252 +230.0583 1.732697 +231.0298 2.427664 +231.0663 0.46238 +233.0457 1.904298 +233.0608 1.359991 +235.0398 6.996442 +235.0762 4.527195 +236.0837 0.619195 +237.0555 5.972969 +237.092 3.422254 +238.0636 5.283042 +238.0876 1.448887 +239.0354 1.608621 +239.0714 23.87532 +240.0433 3.010919 +241.0512 2.790837 +241.0871 6.132649 +242.0583 1.385337 +243.0661 22.550775 +245.0454 24.000582 +245.0817 2.05388 +246.0682 0.41344 +247.0764 4.709497 +248.0481 2.65583 +249.0557 10.93099 +250.0629 2.487978 +251.0349 1.315083 +251.0711 6.57407 +252.0428 13.065948 +252.1027 1.389493 +253.0506 66.071597 +253.0866 7.478208 +254.0584 11.451296 +254.1181 0.712708 +255.03 2.142758 +255.0662 29.901793 +256.0376 9.222737 +256.134 3.280031 +257.0456 0.510313 +257.0821 4.305078 +258.0528 1.091587 +259.0613 1.900142 +261.0554 1.841173 +262.0636 0.681313 +263.0712 12.730845 +264.0434 1.484651 +264.066 1.065763 +264.0793 2.936774 +265.0503 3.388082 +265.0872 6.591669 +266.0582 6.489791 +266.0949 1.303816 +266.1188 1.207191 +267.0662 96.667862 +268.0376 1.154182 +268.0614 0.452051 +268.0743 1.865616 +268.0977 0.58299 +268.1343 3.171467 +269.0459 0.422584 +269.0821 5.717388 +270.0535 7.101434 +271.0611 43.463497 +271.0974 7.57027 +272.0689 0.562048 +273.0403 3.18406 +273.0557 2.108869 +273.0767 5.697172 +274.0484 8.571846 +274.0632 0.558723 +275.0721 0.414324 +276.0426 1.960102 +277.0505 7.300787 +278.0581 0.572183 +278.0823 1.461074 +279.0298 0.517193 +279.0661 8.193551 +279.0898 1.410258 +280.0742 1.45865 +280.0979 3.39491 +281.0456 0.545192 +281.082 5.370682 +282.0534 0.479731 +282.077 0.444923 +282.1135 2.351061 +283.061 9.918412 +284.1291 4.577745 +285.0765 5.985262 +289.0509 3.629903 +289.0717 45.271223 +290.0579 2.357588 +290.1187 0.50506 +291.0662 15.835684 +292.0376 2.859322 +292.0743 4.564462 +292.1341 0.648503 +293.0456 5.907066 +293.0817 1.214513 +294.0535 4.241369 +294.1133 3.793669 +295.0611 6.074264 +296.0928 4.512992 +297.0767 8.097315 +298.1087 2.919512 +300.1233 2.678965 +301.0711 2.995779 +303.0294 1.532442 +305.045 2.053862 +306.0772 1.8246 +306.1131 0.659098 +307.061 11.16402 +308.0693 1.585468 +308.1293 2.2648 +309.0408 1.1493 +309.0772 6.741533 +310.0852 4.056395 +310.1448 2.081596 +311.056 17.899663 +312.1241 47.417236 +314.1033 0.543812 +316.0609 0.749993 +316.1189 1.781726 +317.0453 3.149446 +318.077 2.494681 +318.1145 0.390782 +319.0611 1.914628 +320.0328 1.971333 +321.0408 1.915088 +321.1006 1.88417 +323.0554 0.738036 +324.0869 1.598167 +325.0721 2.487925 +326.0793 0.783404 +326.1394 1.629191 +327.0881 0.47034 +330.1351 1.2683 +332.0554 0.457729 +333.0396 2.112548 +334.0722 3.138427 +334.1081 0.740194 +335.0559 5.98627 +335.0797 3.375914 +336.0645 1.363599 +336.0879 1.577279 +336.1243 3.543766 +338.0433 0.681189 +338.0673 1.417722 +338.104 0.614756 +342.134 1.209791 +346.0119 0.437494 +350.0664 2.664514 +351.0511 1.614811 +352.0827 1.30394 +352.1184 1.873664 +353.0666 1.292691 +353.0905 5.831188 +354.0746 5.032237 +354.1346 1.794797 +356.1145 3.698405 +361.0346 1.51127 +362.1038 0.614102 +368.0777 0.493333 +370.1294 1.277922 +374.1244 100 +379.0474 0.433055 +398.1249 0.487761 +424.1032 0.466537 + +# SampleName = 3,4-Methylenedioxy-N-methylamphetamine (MDMA) +# InChI = InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 +# InChIKey = SHXWCVYOXRDMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.1176 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010000000001001000010011000101110110001011000000000000011000001000111111011111111111000000000000000000000000000 +50.015 0.173023 +51.0228 0.309474 +53.0385 0.898721 +55.0178 4.001431 +56.0494 0.163806 +58.0651 8.865872 +65.0385 0.990569 +77.0384 3.420761 +79.0541 23.720655 +81.0334 0.149666 +91.0541 0.962042 +93.0334 1.481308 +95.0491 3.50706 +103.0542 13.958367 +105.0698 100 +107.049 0.304735 +111.044 0.472307 +115.0542 1.283903 +121.0282 0.656365 +122.0361 2.112501 +131.0491 0.249195 +133.0647 34.757175 +135.0439 59.143478 +145.0646 0.137484 +147.0442 0.244058 +148.0517 0.71552 +151.0751 0.41204 +163.0752 4.654835 + +# SampleName = Mirtazapine +# InChI = InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 +# InChIKey = RONZAEMNMFQXRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026392000052055664 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1652 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +70.0651 0.126648 +72.0806 41.378346 +194.0836 0.13892 +195.0915 34.553172 +209.1071 7.410013 +223.1228 1.76671 +235.1227 1.440162 +264.1492 1.355931 +266.1648 100 + +# SampleName = Flumequine +# InChI = InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +# InChIKey = DPSPPJIUMHPXMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0874 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000000000000000000100000000101010000000111010001010001100110100111001100000011110100011111101010111111111111000000000000000000000000000 +174.0345 0.107897 +176.0864 0.162681 +202.0298 3.742393 +220.0405 3.021538 +238.0509 0.479801 +244.0768 100 +262.0873 77.330389 +264.0916 0.182829 +276.1029 1.765801 + +# SampleName = delta9-Tetrahydrocannabinol +# InChI = InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 +# InChIKey = CYQFCXCEBYINGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 158 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000010100000011010001001000111110100000001101000000010101011101011010010101101111000000000000000000000000000 +50.0152 0.400717 +51.0229 0.20753 +52.0182 0.115685 +52.0306 0.111425 +53.0023 2.629637 +53.0386 4.570169 +53.9975 0.611968 +55.0179 6.065495 +55.0543 16.879933 +57.0335 0.569792 +57.0699 5.124693 +59.0492 0.72043 +65.0386 3.650663 +67.0543 30.725707 +67.9894 0.541738 +69.0336 3.231293 +69.0699 37.894675 +71.0492 0.4629 +71.0856 1.745157 +73.0649 0.347686 +77.0385 3.559423 +78.0464 0.180608 +79.0543 25.544651 +80.0621 0.588463 +81.0335 2.702834 +81.0699 35.525656 +83.0128 1.828527 +83.0492 4.042845 +83.0856 0.539381 +85.0285 0.130627 +85.0648 0.159826 +91.0543 31.781269 +92.0622 0.434468 +93.07 42.496657 +94.0415 0.317973 +94.0778 0.500601 +95.0492 23.148833 +95.0856 8.418006 +97.0286 0.59523 +97.0649 1.995519 +97.1013 1.024192 +103.0543 1.373565 +105.0449 7.010448 +105.07 13.793951 +106.0779 0.13973 +107.0492 11.867197 +107.0856 20.067813 +108.0571 0.765956 +109.0286 1.582664 +109.0649 12.761514 +109.1013 5.180072 +111.0441 3.294498 +115.0541 1.064296 +116.0622 0.509728 +117.0699 2.464985 +119.0493 0.891283 +119.0605 2.133675 +119.0857 5.94197 +120.0572 0.143293 +120.0934 0.950261 +121.0649 8.607261 +121.1013 5.067281 +123.0441 100 +124.052 0.775762 +125.0599 0.650641 +128.0623 1.223324 +129.07 1.7249 +130.0779 0.197443 +131.0492 0.819096 +131.0856 2.882525 +132.0571 0.186104 +133.0285 0.132544 +133.0649 2.473974 +133.1013 1.507555 +135.0441 2.08545 +135.0805 2.035453 +135.1169 2.093864 +136.052 3.401089 +137.0599 12.08733 +139.1116 0.3334 +141.0699 0.936892 +142.0779 0.8054 +143.0857 1.680017 +144.0574 0.484349 +144.0936 0.169842 +145.0648 1.09772 +145.1012 1.334125 +146.0727 0.762353 +147.0442 2.338035 +147.0805 1.675794 +147.1171 0.549318 +148.052 0.611931 +149.0598 1.246795 +149.0962 1.023949 +151.0756 0.992452 +152.0625 0.128671 +153.0699 0.117058 +155.0606 0.36773 +155.0856 0.514455 +156.0935 0.446497 +157.0651 0.481029 +157.1013 0.819642 +158.0728 0.483055 +159.0806 2.258393 +159.1173 0.596803 +160.0521 2.351292 +160.0885 0.151898 +161.0599 5.473614 +161.0963 0.909345 +162.0674 0.608632 +163.0756 0.921948 +163.1119 0.345717 +165.0702 0.134833 +165.0912 2.158784 +165.1275 0.334049 +169.065 0.407332 +169.076 0.206462 +169.1014 0.157971 +170.0725 0.164846 +171.0805 1.510908 +171.1171 0.144047 +172.0886 0.10645 +173.0599 0.821135 +173.0965 0.430562 +174.0677 5.020298 +175.0756 2.857142 +175.1119 0.558594 +177.0913 0.629982 +177.1276 2.954331 +183.0808 0.594906 +184.0883 1.077937 +185.0963 0.387004 +187.0755 1.819791 +188.0834 1.401878 +189.091 0.544073 +189.1278 0.420361 +191.1433 0.174143 +193.1225 18.460955 +197.0963 0.374229 +201.0912 0.750527 +202.0989 1.558117 +203.1074 0.134858 +203.1433 0.206655 +205.1226 0.196145 +207.1382 0.500736 +211.1123 0.202315 +215.1068 0.118337 +215.1435 0.164321 +217.1226 2.400057 +225.1272 0.152288 +229.1223 0.413029 +231.1383 3.875357 +233.1541 0.152625 +241.1589 0.415387 +243.1384 0.454826 +244.1457 0.434579 +245.153 0.362295 +259.1695 1.28661 + +# SampleName = Ecgonine-methyl-ester (EME) +# InChI = InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 +# InChIKey = QIQNNBXHAYSQRY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1281 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000011001001100010100111001111001000010100010011111010111111110111000000000000000000000000000 +50.0151 3.647307 +51.0229 9.970317 +52.0307 0.453373 +53.0022 7.245526 +53.0386 14.281453 +53.9974 2.048312 +54.0099 0.418511 +54.0338 3.44206 +54.0464 1.480942 +55.0178 0.974053 +55.0416 1.938113 +55.0542 8.926556 +56.0494 16.261741 +57.0573 5.522307 +58.0287 0.41679 +58.065 0.203986 +63.0229 2.202322 +64.0307 0.245915 +65.0385 66.059567 +66.0463 4.986314 +67.0416 93.261475 +67.0542 8.647759 +68.0494 63.975858 +69.0334 3.222243 +70.0651 3.093189 +71.0127 6.005542 +71.0491 0.315546 +77.0384 7.337261 +78.0338 3.162164 +78.0464 0.714552 +79.0416 7.966856 +79.0542 6.624509 +80.0494 26.679328 +81.0335 1.71388 +81.0572 6.155165 +81.0697 0.908272 +82.065 100 +83.0729 2.073064 +84.0807 2.330975 +89.0385 4.901618 +90.0464 2.555658 +91.0542 14.72024 +92.0494 1.648928 +93.0572 6.2795 +94.0651 62.58772 +95.049 10.657086 +96.0443 6.501496 +96.0806 0.864325 +105.0447 6.06482 +106.0651 4.208571 +107.0491 0.474088 +107.0729 0.422585 +108.0808 0.246444 +110.0599 0.321362 +117.0572 0.458954 +120.0808 0.348497 +134.06 0.241226 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +50.0151 0.754418 +51.0228 0.66038 +53.0386 7.548125 +55.0178 0.532936 +65.0386 0.514078 +77.0385 19.478959 +81.0335 0.743473 +93.0336 1.893732 +94.0413 0.633494 +95.0492 25.342338 +98.9842 1.330981 +105.0448 14.415624 +111.0442 0.457643 +121.0284 0.847958 +128.062 0.203237 +129.0101 0.171818 +138.9945 0.684945 +140.0022 0.385407 +141.0701 0.367183 +143.0855 0.527714 +151.0544 2.273814 +152.0622 51.936574 +153.0699 76.716799 +154.0776 0.240736 +155.0605 0.179086 +157.0051 1.154168 +168.0571 7.004488 +169.0649 4.341042 +170.0727 0.744379 +171.0805 9.160706 +175.0156 5.177037 +179.0605 2.211662 +181.076 1.084653 +187.0309 1.69808 +189.0464 0.354222 +202.0777 2.499837 +203.0855 0.66379 +205.0413 0.615412 +214.0782 0.155422 +215.0258 35.362046 +216.0336 0.950185 +226.0775 0.466269 +227.0857 4.759134 +228.0935 26.454317 +229.1014 13.140467 +233.0364 100 +244.0884 0.547519 +247.0521 1.250215 +250.0394 0.238488 +251.0469 65.079285 +291.0571 2.029426 +309.0677 2.996555 +327.0782 59.992303 + +# SampleName = Ecgonine-methyl-ester (EME) +# InChI = InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 +# InChIKey = QIQNNBXHAYSQRY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1281 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000011001001100010100111001111001000010100010011111010111111110111000000000000000000000000000 +59.0126 0.107111 +65.0385 0.102416 +67.0541 0.137331 +68.0494 0.130891 +70.065 0.175465 +76.0392 0.245776 +79.0541 0.133928 +82.065 21.761861 +83.0727 0.721017 +84.0807 0.785716 +91.0541 0.966261 +93.0334 0.669696 +93.0698 0.992509 +94.065 0.408579 +96.0807 1.335523 +97.0646 0.103461 +100.0755 1.497077 +105.0698 0.122444 +107.049 0.16179 +108.0806 2.466506 +114.0914 0.119065 +118.041 0.193721 +119.0491 2.104404 +122.0963 1.172768 +124.0756 0.328497 +124.112 1.482183 +125.0594 0.299806 +132.0806 0.229789 +133.0646 0.13024 +138.0911 0.310366 +140.1068 0.347279 +150.0912 4.938095 +151.0753 0.663027 +154.0862 1.231327 +156.1018 1.677968 +168.1017 3.529654 +182.1174 100 +200.1279 74.4244 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.072 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +52.0183 0.167615 +54.0213 0.665603 +54.0339 0.699266 +55.0291 1.139665 +56.0496 0.143437 +57.0448 0.275009 +67.0291 1.666923 +68.037 1.827003 +69.0448 100 +70.0287 0.467988 +79.0291 0.366429 +80.0131 0.694463 +81.0448 2.12534 +82.0164 0.103541 +83.024 7.921762 +93.0449 0.753206 +94.0401 3.677029 +95.0241 2.306579 +95.0478 0.283272 +96.0557 77.470363 +97.0398 3.843068 +106.04 0.440897 +108.0556 0.8634 +109.0272 10.323773 +110.0712 0.422257 +113.0347 0.373072 +120.0557 0.412241 +121.0509 0.578175 +122.035 1.499136 +122.0588 0.593417 +124.0507 88.296847 +137.0823 0.2893 +140.0456 1.108257 +142.0613 2.933567 +149.0458 0.394648 +181.0721 2.036286 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013491999993675563 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.9932 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9625 100 +78.986 4.281594 +82.946 1.080382 +91.019 0.228572 +92.0268 0.859739 +93.0346 1.175021 +95.0139 0.309811 +105.0345 0.948695 +108.0217 0.879958 +121.0295 8.274993 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013491999993675563 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.9932 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9624 100 +78.986 1.311405 +92.0268 0.389554 +93.0347 0.491916 +95.0139 0.47369 +108.0217 0.430228 +121.0295 2.971353 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013491999993675563 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.9932 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9624 100 +78.9859 21.444918 +82.946 5.842372 +91.0189 0.439586 +92.0265 0.664599 +105.0346 7.618583 +108.0216 0.282455 +119.0503 5.232769 +121.0295 33.667723 +123.045 0.346854 +139.9937 0.262467 +149.0246 0.962503 +168.9965 0.284946 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 297 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.0151 9.159323 +51.0229 8.759273 +52.0182 4.103961 +52.0308 0.313493 +53.0022 1.082378 +53.0386 7.755503 +54.0339 1.213441 +54.0464 0.261723 +55.0178 0.231999 +55.0416 0.65081 +56.0495 8.700969 +57.0573 0.377848 +58.0651 30.484188 +61.0073 0.804242 +62.0151 3.036012 +63.0229 17.784078 +64.0181 0.609861 +64.0307 5.440999 +65.0386 23.312304 +66.0464 4.19926 +67.0417 0.907616 +67.0543 0.218517 +68.0495 2.212233 +69.0447 1.195289 +70.0651 7.318131 +72.0807 0.371243 +74.0151 1.537266 +75.0229 6.446744 +76.0181 3.227954 +76.0307 1.92189 +77.0385 10.400679 +78.0338 13.769722 +78.0463 2.896511 +79.0416 3.841413 +79.0541 0.716132 +80.0494 3.543306 +81.0335 1.524817 +81.0447 0.91218 +82.0525 0.163925 +82.0652 0.751439 +83.0603 7.287893 +84.0682 1.193813 +86.0148 0.161175 +87.023 0.353897 +88.018 0.154641 +88.0307 0.74173 +89.0386 100 +90.0339 1.790722 +90.0464 23.200219 +91.0417 1.017237 +91.0542 17.380743 +92.0495 1.173872 +93.0573 0.381349 +94.0413 0.807899 +94.0652 0.677582 +95.0491 21.093385 +96.0443 13.408328 +97.0761 1.31291 +98.0152 0.176475 +98.0839 0.407698 +99.0229 0.403793 +100.018 0.394327 +100.0306 0.279567 +101.0386 0.3111 +102.0338 3.439352 +102.0464 6.670107 +103.0291 1.289716 +103.0416 2.705809 +103.0542 3.766301 +104.0494 13.855685 +105.0335 0.96984 +105.0447 16.279155 +106.0652 0.370684 +110.06 0.285693 +111.0313 1.381714 +113.0385 2.362143 +114.0338 2.02404 +114.0463 0.611338 +115.0542 18.391853 +116.0494 3.20022 +116.062 0.300273 +117.0446 1.067098 +117.0572 4.496827 +118.0524 0.923198 +118.0652 0.396514 +119.0492 0.644971 +119.0604 0.963446 +120.0444 1.818874 +121.0396 1.09392 +122.0362 1.381427 +124.0307 0.35753 +125.0385 1.835479 +126.0464 6.684269 +127.0416 1.08135 +127.0542 3.332305 +128.0494 3.682187 +128.062 5.72849 +129.0447 8.400811 +129.0573 2.894989 +130.04 3.350996 +130.0524 0.309598 +130.0651 2.111973 +131.0604 8.249486 +132.0445 0.254936 +132.0566 0.188732 +132.0681 0.153472 +134.06 0.703356 +135.0553 0.192773 +137.0387 0.9241 +138.0339 0.837008 +138.0465 0.635288 +139.0542 13.781516 +140.0494 11.733545 +140.0617 1.877521 +141.0572 0.683789 +141.0698 2.897287 +142.0526 1.426512 +142.0651 1.436326 +143.049 0.943431 +143.0605 0.763404 +144.0559 0.287925 +144.0805 0.222618 +145.0649 2.040373 +146.0601 1.045223 +147.0553 0.927697 +149.0386 1.995928 +150.0464 19.042759 +151.0415 1.963957 +151.0542 5.337332 +152.0496 2.070651 +152.062 41.008736 +153.0447 1.007634 +153.0572 5.805768 +153.0698 3.014611 +154.0402 0.269506 +154.0651 2.097972 +155.049 0.733503 +155.0603 5.005536 +156.0556 3.856612 +157.0523 0.233172 +159.0559 0.212663 +161.0393 0.273763 +161.0471 1.916842 +162.0465 0.299094 +163.0542 15.079292 +164.0495 9.962497 +164.0619 6.97501 +165.0575 1.565504 +165.0699 28.365086 +166.0651 9.828981 +167.0491 0.756325 +167.0729 11.511648 +168.0569 6.230378 +168.0809 1.487481 +169.0647 28.763892 +170.06 4.056927 +170.0713 0.315372 +171.0558 0.198466 +171.0664 0.224976 +174.0465 1.88676 +175.0417 2.89505 +175.054 1.110656 +176.062 13.65473 +177.0573 28.849311 +178.0651 16.531049 +178.0771 4.372309 +179.0603 14.870342 +179.0723 4.010517 +180.0559 1.494781 +180.0683 0.265526 +180.0807 3.440607 +181.0762 0.348668 +181.0885 0.340834 +182.0597 0.191493 +183.0679 0.369127 +183.0803 0.187745 +185.0472 0.914513 +185.0597 0.811809 +187.0419 0.190002 +188.0495 7.85266 +189.0447 1.083572 +189.0572 2.252316 +189.0697 0.340118 +190.0651 27.962567 +191.0602 3.437115 +191.0729 14.589682 +192.0681 5.068753 +192.0806 7.677233 +193.0524 1.913411 +193.065 1.894816 +193.0759 2.897906 +193.0884 2.466898 +194.0601 7.05661 +194.084 0.843689 +194.0965 0.849241 +195.0555 1.54175 +195.0675 0.309906 +196.0518 2.315119 +196.0757 0.630981 +199.0418 0.213696 +200.0495 0.194017 +201.0572 5.036762 +202.0525 2.56866 +202.0647 1.647522 +203.0603 9.5038 +203.0728 2.517142 +204.0557 7.055719 +204.0681 2.777353 +204.0808 0.889716 +205.076 4.818965 +206.0601 0.857911 +206.0713 2.014151 +207.0673 1.265463 +207.0909 0.190546 +208.0633 0.256266 +208.0754 0.348774 +208.0861 0.182304 +209.071 0.270116 +209.1073 0.241394 +213.0446 0.828389 +214.0534 0.247652 +214.0647 0.401002 +215.0602 2.98792 +216.0683 8.22818 +217.064 0.892386 +217.0762 6.481793 +218.06 1.103084 +218.0713 1.007609 +218.0836 2.336495 +219.0676 0.768432 +219.0791 0.247697 +219.0916 0.621892 +220.0757 2.091478 +220.0862 0.392629 +221.0472 0.711523 +221.0709 2.355574 +221.0822 0.863161 +225.0562 0.225172 +226.0528 0.336753 +226.0644 0.191146 +227.0607 0.390498 +228.0555 0.83788 +228.068 0.877635 +229.076 1.265196 +230.0716 2.539278 +231.0552 0.375943 +231.0662 0.738113 +231.0784 0.755227 +232.0633 0.300334 +232.0743 0.857906 +232.0865 0.223716 +233.0711 0.218149 +233.0823 1.020149 +236.0576 0.207549 +238.0651 0.326264 +239.0606 0.295401 +240.0549 0.182113 +241.0635 0.350215 +242.0714 0.293059 +242.0838 0.221373 +243.0675 0.208627 +243.0795 0.967431 +244.0744 1.279393 +244.087 0.855614 +245.0706 0.6309 +245.0818 0.367933 +246.0664 0.218144 +253.0762 0.604164 +254.0709 0.882829 +255.0671 0.268081 +255.0911 0.201282 +256.0746 0.29915 +256.087 0.223202 +257.0827 1.805982 +265.0773 0.27064 +266.0837 0.604284 +267.0787 0.172067 +267.0917 0.346104 +268.0873 0.255879 +277.0765 0.632391 +279.0914 0.371162 +280.0869 1.023061 +281.0949 0.203453 +291.0791 0.336204 +292.0871 0.225535 +293.0942 0.767641 +294.1019 0.243324 +304.0866 1.067551 +306.104 0.321755 +307.0984 0.320168 +308.1059 0.165422 +317.095 0.19037 +319.0977 0.264231 +320.1048 0.277894 +321.1142 0.173039 +331.0984 0.354366 +346.1085 0.354446 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0921 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +50.0151 5.018517 +51.0229 18.338864 +52.0307 0.56044 +53.0021 3.589512 +53.0385 17.468803 +53.9973 0.646613 +55.0177 3.650239 +55.0541 4.519018 +56.0494 1.448036 +62.015 1.226083 +63.0228 15.640583 +65.0385 36.890059 +66.0463 0.912613 +67.0542 1.518599 +69.9922 1.281037 +75.0228 1.518599 +77.0384 11.710658 +78.0463 20.082623 +79.0541 12.219138 +81.0335 1.039199 +88.0306 0.964573 +89.0385 54.562425 +90.0463 3.224724 +91.0541 62.296544 +93.0572 0.81746 +95.049 41.53331 +97.0076 6.044459 +102.0463 3.561073 +103.0541 1.391158 +104.0494 100 +105.0333 4.492076 +105.0446 24.454528 +105.0572 2.904411 +106.0649 1.235278 +114.0338 1.150603 +115.0541 25.808907 +116.0493 0.937845 +116.0618 0.920739 +117.0572 3.031424 +117.0695 0.647254 +118.0649 1.499996 +126.0462 1.086454 +128.0619 7.116801 +129.0701 0.707553 +132.0443 1.402277 +133.052 4.425148 +145.0648 0.738772 +155.0601 0.918387 + +# SampleName = Flumequine +# InChI = InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +# InChIKey = DPSPPJIUMHPXMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0874 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000000000000000000100000000101010000000111010001010001100110100111001100000011110100011111101010111111111111000000000000000000000000000 +51.0229 0.29843 +52.0181 0.104004 +53.0022 4.402879 +55.0542 0.23336 +75.0228 2.193369 +76.018 0.259837 +77.0021 0.256857 +89.0386 0.955434 +95.0289 0.39763 +96.0369 0.427079 +99.0227 0.970092 +100.018 0.829279 +102.0338 1.751113 +107.029 0.429503 +109.0448 0.989561 +113.0395 0.46207 +116.0494 1.868024 +119.0292 1.276629 +120.0243 0.113857 +120.0371 0.694594 +122.0401 1.108352 +123.0241 0.246396 +123.0353 0.775527 +126.0338 13.114359 +129.0699 0.127316 +130.04 0.394456 +133.0447 1.036152 +134.0527 0.209985 +135.0477 0.388275 +137.0397 0.318607 +138.0348 0.390443 +140.0497 0.130128 +144.0444 4.350391 +145.0321 0.308876 +146.0401 47.928899 +147.0353 4.045565 +147.0478 4.524515 +148.0557 2.533215 +148.0683 0.215904 +149.0763 0.218992 +150.0347 0.391498 +154.04 38.607519 +155.037 0.288041 +158.0399 1.070184 +159.0479 1.150646 +160.0555 0.60371 +161.0635 1.402584 +162.0351 0.276171 +164.0506 4.512469 +171.0476 0.111311 +172.0557 2.02881 +173.0636 0.80666 +174.035 91.266857 +175.0428 0.411651 +176.0507 1.096812 +176.087 1.095836 +177.0821 0.128845 +178.0299 0.883835 +186.035 0.275758 +187.0428 0.454241 +188.0506 0.836265 +192.0455 3.102564 +200.0506 1.548546 +200.087 1.297955 +201.0584 0.86004 +202.0298 96.547428 +203.0377 0.718081 +206.0613 0.844054 +214.0299 0.431339 +216.0452 0.544416 +216.0822 0.267221 +220.0405 100 +221.0484 1.318777 +222.0445 0.134578 +232.0406 0.485486 +234.0561 2.504005 +238.051 22.476857 +244.0768 4.797263 +252.0667 1.884062 +262.0873 3.496351 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 332 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.0151 8.687872 +51.0229 7.003107 +52.0182 8.510914 +53.0386 9.488927 +54.0338 1.616495 +55.0178 0.65779 +55.0417 1.700734 +56.0495 21.216553 +57.0573 1.15015 +58.0651 75.612686 +61.0072 0.345701 +62.0151 1.666467 +63.0229 9.46627 +64.0307 4.119476 +65.0386 27.374056 +66.0464 15.532137 +67.029 1.19509 +67.0416 1.747494 +67.0542 0.383389 +68.0257 0.471314 +68.0494 2.977361 +69.0447 2.618712 +70.0651 32.734909 +71.0603 0.294082 +72.0807 2.454519 +74.0151 0.367748 +75.0228 2.637229 +76.0181 1.499399 +76.0306 0.476855 +77.0385 9.702692 +78.0338 21.641079 +78.0464 1.735957 +79.0415 5.399724 +79.0541 3.327557 +80.0494 10.644454 +81.0335 1.360083 +81.0448 0.4968 +82.0525 1.393786 +82.0651 2.692433 +83.0603 13.456421 +84.0682 4.586777 +85.0758 0.351233 +88.0181 0.311861 +89.0386 100 +90.0464 65.534712 +91.0542 51.49363 +92.0493 2.830784 +93.0335 0.447856 +93.0447 0.360041 +93.0573 1.249384 +94.0413 2.034352 +94.0651 1.694765 +95.0491 30.368396 +96.0444 26.702736 +97.076 6.303243 +98.0839 5.057981 +102.0337 3.514861 +102.0464 4.027175 +103.0289 0.704195 +103.0417 3.904347 +103.0542 11.130681 +104.0494 44.971655 +105.0335 7.004699 +105.0447 30.752167 +106.0652 0.445481 +107.0491 0.599165 +109.0648 1.427753 +110.06 0.711365 +111.0314 1.766147 +111.0917 0.588628 +114.0338 1.288228 +115.0542 15.981358 +116.0494 6.986938 +116.0622 0.574788 +117.0446 1.145009 +117.0573 10.262821 +118.0413 1.264998 +118.0524 1.242869 +118.065 2.651005 +119.0493 0.730009 +119.0604 3.936457 +120.0443 2.673597 +121.0395 1.8143 +121.0758 0.470567 +122.0361 8.026634 +126.0464 1.746093 +127.0541 2.24141 +128.0494 3.188059 +128.062 8.432507 +129.0447 12.909431 +129.0572 6.579154 +129.0697 1.251868 +130.04 4.706566 +130.0525 2.662069 +130.0651 5.141865 +131.0496 2.218517 +131.0604 30.522398 +132.0443 0.652731 +132.0682 1.179931 +132.0808 0.431141 +134.0599 1.284106 +139.0542 7.832387 +140.0495 8.724214 +140.0619 1.403277 +141.0574 0.725387 +141.0697 6.477991 +142.0526 2.433628 +142.0649 2.209063 +143.0604 0.731056 +143.0729 0.73869 +144.056 1.045447 +144.0808 0.67223 +145.0643 1.730006 +145.0761 0.614824 +146.06 0.712239 +146.0711 0.592641 +147.0552 2.592397 +150.0464 6.492058 +151.0541 6.457336 +152.062 73.151579 +153.0573 9.088959 +153.0699 9.578617 +154.0651 6.803892 +155.049 1.221231 +155.0604 5.852821 +156.0556 13.522663 +157.0636 0.396246 +160.0757 0.455035 +161.047 4.882405 +163.0541 7.214479 +164.0495 7.196162 +164.0618 6.963644 +165.0699 76.938247 +166.0651 13.369898 +166.0773 3.288813 +167.0729 26.187774 +167.0852 2.260991 +168.0569 5.508904 +168.0807 7.551554 +169.0647 32.460663 +170.06 3.377884 +170.0713 1.401111 +171.0548 0.383717 +171.0665 2.073323 +174.0465 0.629619 +174.0658 1.505195 +175.0419 0.466655 +175.0544 1.419719 +176.0493 1.703409 +176.062 20.938904 +177.0573 51.076156 +177.0691 10.284331 +178.0524 2.558749 +178.0652 48.304516 +178.0774 28.22441 +179.0602 19.108572 +179.0729 19.133303 +179.0847 2.109583 +180.0557 1.802289 +180.068 1.431465 +180.0807 15.166018 +181.0642 0.733894 +181.076 1.499699 +181.0883 1.927074 +182.06 2.13052 +182.0719 0.479212 +182.0964 3.298103 +183.0677 0.576553 +183.0803 0.70718 +184.0755 1.378991 +185.0471 1.6925 +188.0493 6.483332 +189.045 0.448065 +189.057 2.314084 +189.0694 0.490858 +190.0651 41.682742 +191.0604 4.533438 +191.0729 36.033385 +192.068 9.168613 +192.0806 29.365624 +193.0525 2.154487 +193.0647 2.570787 +193.0759 8.990453 +193.0885 15.793854 +194.0599 8.27068 +194.0838 4.357162 +194.0963 15.418654 +195.0553 1.617141 +195.0677 2.092786 +195.0812 0.388985 +195.0916 4.41657 +196.0517 1.622719 +196.0758 6.15562 +197.0829 0.406683 +201.0572 8.495363 +202.0524 1.880832 +202.0651 5.903812 +203.0602 19.757699 +203.0728 16.412399 +204.0557 5.633797 +204.0682 15.362185 +204.0805 5.555063 +205.0761 27.526147 +206.06 6.635587 +206.0711 3.275865 +206.0838 2.622506 +207.0675 3.969532 +207.0791 1.316963 +207.0914 1.515204 +208.0629 1.574958 +208.0754 3.990169 +208.0859 0.615716 +208.0993 1.700188 +209.0475 0.634169 +209.0706 0.660702 +209.0821 0.40247 +209.1073 5.082075 +210.0913 3.033702 +211.0631 0.639483 +214.0652 0.703249 +215.0605 4.54251 +216.0682 8.661594 +217.0761 25.049881 +218.0714 1.904026 +218.0839 23.54071 +219.0676 3.379858 +219.0796 0.671875 +219.0916 13.167735 +220.0755 10.414084 +220.0868 6.358738 +221.0472 1.364041 +221.0708 10.896207 +221.0824 2.781312 +222.0789 1.991522 +222.091 8.209598 +223.087 0.90987 +227.0604 0.348804 +228.0682 3.199414 +229.076 7.251239 +230.0714 10.121531 +230.0827 0.987495 +231.0557 3.934392 +231.0671 0.69102 +231.079 3.824812 +231.0917 1.519663 +232.0636 2.922302 +232.0743 1.240986 +232.0869 1.808394 +233.0708 3.465408 +233.082 5.907361 +234.09 5.633597 +234.1016 0.490176 +235.0867 0.646134 +235.098 0.728726 +236.0578 1.411448 +236.0683 0.30501 +237.1022 1.689688 +240.0563 0.433407 +241.0633 1.761716 +242.0723 0.359058 +242.0837 1.839113 +243.0675 0.598619 +243.079 2.346595 +244.0741 4.488925 +244.0867 3.526717 +244.0985 0.507491 +245.0707 4.145517 +245.0822 3.096504 +245.0952 1.036793 +246.067 0.706497 +246.0788 3.119652 +246.0901 0.456336 +247.0865 3.464561 +248.0823 2.359024 +251.0824 0.498247 +253.0756 0.441296 +254.0709 2.698938 +255.0666 0.435509 +255.0792 1.234462 +255.0915 0.580311 +256.0742 0.690201 +256.0866 1.744637 +256.0986 0.338731 +257.0704 0.446919 +257.082 2.40927 +258.0662 0.586453 +258.0786 0.335455 +258.0899 1.990503 +258.102 0.385427 +259.0747 2.256069 +259.0975 6.070598 +260.093 1.645912 +261.1012 0.492578 +262.0973 0.315665 +263.0924 0.362662 +266.0836 0.679082 +267.0787 0.526545 +267.0914 0.5068 +268.0868 1.296053 +272.0813 1.353113 +274.1087 1.126583 +279.0913 1.302231 +280.0872 2.12244 +281.0945 0.445336 +291.0786 1.183024 +292.0874 0.912882 +293.0942 1.094136 +294.1021 1.240976 +304.0871 1.60685 +305.0943 1.309383 +306.1041 3.093811 +307.0969 3.351696 +307.1103 0.316648 +308.1049 1.924562 +308.1198 0.639109 +309.113 0.558692 +318.0888 1.359974 +319.0973 1.409655 +320.1054 1.301349 +321.113 3.184719 +322.1205 0.341743 +331.0975 3.377474 +332.1043 1.812143 +335.0941 0.498811 +346.1091 0.504762 +349.1084 1.176146 +350.1179 0.373944 +359.1155 0.65284 +360.125 0.371005 +362.1026 1.212451 +376.1197 1.503357 +378.1343 0.40388 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03261199998405573 +# MSLevel = MS2 +# IonizedPrecursorMass = 492.2517 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +65.0145 0.770986 +117.0461 0.220651 +142.041 0.829608 +143.0617 0.126148 +144.0567 0.981607 +145.0646 1.21424 +146.0726 0.576684 +147.0564 2.369892 +157.0407 2.890172 +158.0359 0.214593 +169.052 11.337091 +171.0441 0.683401 +171.0565 8.02005 +171.0676 2.781038 +171.0801 3.912758 +172.0517 9.333063 +182.036 0.200095 +195.0674 0.63322 +196.0517 0.203041 +198.0672 29.679193 +207.08 0.520015 +209.0833 1.453593 +222.0924 0.318199 +234.0673 4.898569 +235.099 0.248124 +237.1034 2.716955 +238.1106 0.126876 +247.099 0.514256 +248.083 0.231905 +248.1067 2.860811 +249.0911 0.161135 +249.1035 0.706572 +258.0913 0.553844 +259.0987 8.294423 +260.0941 4.301031 +262.0992 0.201584 +263.1062 0.323065 +264.1142 100 +273.0783 0.31992 +274.1099 4.790792 +275.0939 14.213228 +275.1169 4.305666 +276.1257 2.267577 +277.1101 0.266562 +285.0781 2.540031 +286.0736 0.248919 +287.0933 0.209429 +288.0888 0.215354 +288.1143 0.506609 +289.123 0.165604 +302.1048 70.24729 +314.1175 0.159745 +315.1256 0.866648 +335.1883 0.195825 +350.1532 0.522762 +351.1229 0.175369 +362.1976 0.217638 +365.1406 0.879656 +374.1406 0.554175 +377.1419 0.328493 +378.1358 2.254237 +388.2144 0.324157 +392.1518 5.120775 +393.1594 8.328186 +394.1657 0.198539 +419.1613 0.126975 +421.1795 0.493932 +425.1496 2.975175 +465.2414 0.162757 +492.252 0.605217 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03334800004495264 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0633 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +271.0629 100 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +50.015 0.547385 +51.0229 1.652964 +52.0182 0.223596 +53.0022 11.680793 +53.0386 4.820292 +53.9975 2.200828 +54.01 0.222957 +54.0339 1.812932 +55.0179 0.952303 +55.0417 0.799704 +55.0542 0.287209 +56.0495 14.888992 +57.0135 1.409043 +57.0573 0.868795 +58.0651 0.945172 +59.0292 1.040831 +63.0229 1.04387 +65.0386 15.732952 +67.0417 1.670462 +67.0543 2.056697 +67.9893 2.633715 +68.0495 12.369233 +68.9971 1.049622 +69.0574 0.254173 +70.0652 51.110551 +75.0229 2.543372 +77.0385 4.069773 +78.0086 0.349479 +79.0543 0.64836 +80.0495 1.259994 +81.0336 7.430922 +82.0652 7.35287 +83.0292 22.806661 +84.0809 0.711994 +89.0386 3.370073 +91.0543 2.257377 +93.0336 1.953904 +94.0652 0.215842 +95.0492 6.96622 +96.0371 1.700268 +96.0808 1.005818 +97.0449 1.106621 +101.0386 0.915042 +102.0464 1.527672 +103.0543 18.357347 +105.0448 6.188492 +107.0292 0.80307 +109.0449 100 +113.0399 0.274005 +115.0543 55.037052 +116.062 0.839025 +117.0699 0.732047 +119.0493 1.375394 +120.037 0.614371 +121.0285 0.296584 +121.0449 3.051492 +122.0526 0.178056 +123.0354 1.082887 +123.0606 6.243818 +125.0389 0.328038 +126.0464 0.155452 +127.0543 1.013982 +128.0621 4.838166 +129.0448 5.222298 +130.0653 0.39207 +133.0449 38.54913 +134.0527 4.15357 +135.0605 30.160535 +137.0236 1.170171 +138.0716 0.217473 +141.0697 0.581635 +145.0449 0.25284 +145.0648 1.432726 +146.0527 18.980385 +147.0605 9.552922 +148.056 1.379495 +148.0684 1.255096 +149.0763 0.205233 +150.0717 0.187392 +151.0393 0.273854 +155.0605 3.446912 +159.0608 1.408237 +160.0682 0.299867 +162.0714 0.343936 +173.0511 1.45564 + +# SampleName = delta9-Tetrahydrocannabinol +# InChI = InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 +# InChIKey = CYQFCXCEBYINGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 134 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000010100000011010001001000111110100000001101000000010101011101011010010101101111000000000000000000000000000 +53.0022 0.377358 +53.0385 0.443572 +55.0179 0.360179 +55.0543 3.593485 +57.0335 0.136806 +57.0699 1.588849 +59.0492 0.104534 +65.0385 0.206213 +67.0543 4.791807 +69.0699 17.621978 +71.0855 4.756637 +77.0383 0.416338 +79.0543 6.501416 +81.0699 23.423771 +83.0492 2.399802 +83.0855 0.987525 +85.0648 0.224983 +91.0543 3.06006 +93.07 40.435498 +95.0493 1.345611 +95.0856 4.119097 +97.0285 0.284398 +97.0649 1.859317 +97.1013 3.188305 +99.0805 0.129793 +101.0599 0.422699 +105.0447 0.417309 +105.07 1.375464 +107.0492 1.224683 +107.0856 21.533478 +109.0649 2.052677 +109.1013 13.404414 +111.0441 4.438659 +111.1169 1.372922 +117.07 0.13163 +119.0492 0.132887 +119.0606 0.134487 +119.0857 2.451801 +120.0935 0.305235 +121.0649 3.407521 +121.1013 7.510835 +123.0441 29.249712 +123.1169 7.369611 +124.0521 0.114212 +125.0599 0.508056 +125.0962 0.301311 +129.0547 0.113225 +129.0701 0.201722 +131.0856 1.284745 +133.065 0.443654 +133.1012 0.876966 +135.1169 30.300583 +136.1249 0.885613 +137.0598 6.089396 +139.1118 6.202167 +143.0856 0.515962 +145.0651 0.563479 +145.1012 0.568633 +147.0442 0.666964 +147.0806 0.951426 +147.0916 0.108108 +147.117 0.588334 +149.0599 1.85854 +149.0963 1.387781 +149.1325 0.420895 +151.0755 4.196692 +157.1014 0.506703 +157.1225 0.130393 +159.0806 1.667978 +159.1173 0.39735 +161.0599 1.088027 +161.0963 1.318789 +161.1327 0.266341 +163.0754 3.410571 +163.1121 0.270006 +165.0912 7.344161 +167.1068 0.31916 +171.0807 1.502804 +171.1167 0.346824 +173.0964 0.221018 +173.1326 0.262172 +175.0755 0.802314 +175.112 0.913627 +177.0912 3.30923 +177.1276 4.551241 +179.1069 0.935455 +181.1224 6.362595 +185.0965 0.637879 +185.1174 0.135937 +187.1118 0.278699 +188.0834 0.453235 +189.0912 2.839614 +189.1278 0.562964 +191.1066 0.281496 +191.1433 0.767235 +193.1225 100 +199.1121 0.220562 +199.1481 0.465044 +201.0905 0.129871 +203.1069 0.911387 +203.1434 0.420073 +205.1225 1.397179 +205.159 0.85506 +207.1382 9.399899 +213.1638 0.367604 +215.1433 0.46108 +217.1226 7.327692 +217.159 0.594718 +218.1301 0.340966 +219.1381 2.125566 +219.1742 0.42538 +221.1539 7.844974 +225.127 0.124689 +226.1357 0.557057 +227.1432 1.42225 +229.1226 0.311018 +229.159 0.837466 +231.1382 11.935617 +231.1746 1.399358 +233.1539 12.017236 +235.1695 11.340459 +241.1587 1.83184 +244.1455 0.389279 +245.1538 3.212996 +245.1898 0.457617 +247.1695 8.713058 +255.1748 0.760296 +259.1695 29.070056 +269.2268 0.224077 +272.1773 0.414467 +273.1851 2.340494 +287.237 0.272855 +297.2214 1.266295 +315.2321 7.806134 + +# SampleName = delta9-Tetrahydrocannabinol +# InChI = InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 +# InChIKey = CYQFCXCEBYINGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000010100000011010001001000111110100000001101000000010101011101011010010101101111000000000000000000000000000 +50.0152 13.940524 +51.023 37.206968 +53.0023 16.978949 +53.0386 42.578171 +53.9975 5.554715 +55.0179 25.819345 +55.0543 16.975188 +57.0336 0.306184 +59.0492 0.320014 +62.0151 0.357974 +63.0229 3.662573 +65.0386 83.964087 +66.0464 4.531349 +67.0543 33.177362 +67.9893 2.252715 +68.9972 3.493446 +69.0336 2.729816 +69.0699 3.554735 +75.0228 0.513769 +76.0307 0.360017 +77.0386 34.065988 +78.0464 12.029585 +79.0543 65.612027 +80.0621 1.601196 +81.0336 6.304249 +81.0699 8.108475 +83.0128 1.48746 +83.0491 0.403101 +89.0386 7.55863 +90.0465 2.521971 +91.0543 100 +92.0621 1.301053 +93.07 3.309731 +94.0414 4.970974 +95.0492 84.922404 +102.0465 3.009935 +103.0543 15.618628 +104.0622 1.415272 +105.0448 57.303662 +105.07 12.362195 +106.0417 0.343754 +107.0492 16.312467 +108.057 2.436949 +109.065 0.620452 +110.0362 0.368577 +111.0445 0.313713 +115.0543 39.588266 +116.0621 4.474565 +117.0699 4.403741 +119.0491 0.931653 +119.0855 0.516779 +121.0649 0.507497 +123.0441 3.428866 +126.0465 1.117678 +127.0544 1.930384 +128.0622 17.594536 +129.07 4.654252 +131.0492 7.898515 +132.0572 0.549939 +139.054 2.124406 +141.07 6.593434 +142.0775 0.388333 +144.057 1.241475 +145.0649 4.086701 +147.044 2.951202 +152.0623 3.944425 +153.0701 2.541785 +154.0779 0.316058 +155.0604 4.531082 +157.0651 1.360689 +159.0443 0.260595 +160.052 1.689444 +161.0599 1.104988 +165.07 1.324151 +168.057 0.500488 +169.0651 0.330899 +173.0598 1.335851 +178.0779 0.575635 +181.065 1.130728 +186.0676 0.532197 +187.0753 0.427484 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +50.0152 4.750635 +51.023 11.991783 +53.0022 19.05357 +53.0386 5.308621 +53.9975 4.728654 +54.01 0.334547 +54.0339 4.494723 +55.0179 0.355415 +55.0417 1.158129 +55.0543 0.294027 +56.0495 5.051784 +57.0136 34.529946 +59.0292 11.569167 +61.0073 1.152178 +62.0151 4.049465 +63.023 23.802643 +65.0386 13.572447 +67.0417 2.322012 +67.9893 2.49707 +68.0495 5.029443 +68.9971 1.784911 +70.0214 1.099858 +70.0652 3.2908 +74.0151 7.091374 +75.0229 24.492978 +77.0386 6.586034 +78.0087 0.445951 +78.0464 1.388368 +80.0494 1.076193 +81.0136 3.000523 +81.0335 2.796152 +82.0652 1.307658 +83.0292 100 +87.023 1.835253 +89.0386 23.588474 +91.0542 1.995694 +94.0216 0.345993 +95.0293 1.242145 +95.0492 8.297625 +96.037 5.09703 +99.023 1.904258 +101.0386 1.006363 +102.0464 3.798731 +103.0543 0.412352 +105.0448 5.710186 +107.0292 10.923517 +108.037 0.461485 +109.0449 62.849358 +113.0388 2.103146 +115.0543 37.2543 +119.0493 1.009862 +120.0371 6.45636 +123.0353 2.877177 +125.0386 1.45047 +126.0465 3.381457 +127.0543 1.911608 +128.0621 2.608917 +129.0447 2.31627 +133.0449 41.008064 +134.0526 0.641294 +135.0605 1.24761 +145.0451 1.118787 +145.0651 0.508043 +146.0527 14.234776 +147.0607 0.362595 +155.0604 3.10825 +173.051 0.384106 + +# SampleName = Ecgonine-methyl-ester (EME) +# InChI = InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 +# InChIKey = QIQNNBXHAYSQRY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.1281 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000011001001100010100111001111001000010100010011111010111111110111000000000000000000000000000 +50.0151 1.277136 +51.0229 1.663559 +52.0308 0.125003 +53.0022 2.171765 +53.0386 7.595149 +53.9975 0.848376 +54.0099 0.123676 +54.0338 1.439339 +54.0464 1.015701 +55.0178 0.798226 +55.0416 0.63312 +55.0542 6.049214 +56.0494 7.851213 +57.0573 5.867893 +58.0287 0.691204 +58.0651 0.616885 +59.049 0.122015 +63.0228 0.548794 +64.0306 0.10105 +65.0385 51.881672 +66.0464 2.99427 +67.0416 43.054246 +67.0542 8.353553 +68.0494 52.424931 +69.0334 4.936581 +70.065 2.568831 +71.0127 5.92037 +71.049 0.456959 +72.0806 0.211982 +77.0385 4.41874 +78.0338 1.054149 +78.0464 0.45629 +79.0415 1.372172 +79.0542 8.334829 +80.0494 12.419242 +81.0334 1.558303 +81.0573 5.051213 +81.0699 1.165553 +82.065 100 +83.0728 5.648049 +84.0444 0.478947 +84.0807 3.84426 +89.0385 2.390012 +90.0464 2.361387 +91.0542 21.852504 +92.0494 0.791726 +93.0334 0.912846 +93.0572 2.658309 +93.0699 0.434456 +94.0651 43.58466 +95.0491 7.856819 +96.0443 2.067528 +96.0807 1.912904 +97.0647 0.699717 +100.0755 0.649483 +105.0447 5.041054 +106.065 3.439117 +107.049 0.871064 +107.0729 1.493026 +108.0568 0.11718 +108.0807 1.567979 +110.0599 0.481153 +117.0572 0.878044 +118.0411 0.434897 +119.0489 0.138871 +120.0443 0.134401 +120.0808 0.47543 +122.0598 0.182841 +122.0964 0.239576 +130.0653 0.107174 +134.06 0.403408 +138.0547 0.532159 +152.0705 0.11326 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046120000035898556 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1598 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +53.0386 0.112381 +55.0179 2.114185 +55.0542 0.282783 +56.0495 0.357371 +57.0699 0.613524 +65.0386 3.263218 +67.0542 0.126791 +69.0699 5.532948 +71.0855 9.577926 +77.0383 1.566165 +79.0542 0.38382 +81.0699 0.213159 +91.0543 1.021934 +92.0495 9.3568 +93.0336 15.098992 +93.0574 5.745092 +94.0414 1.087994 +94.0652 19.228066 +95.0492 2.252493 +96.0808 0.637117 +97.0649 5.191052 +97.0887 0.519896 +98.0727 0.105671 +99.0806 0.640408 +104.0495 2.578021 +105.0335 0.84414 +105.0447 0.403374 +106.0652 3.721108 +107.0492 0.881151 +111.0441 4.261245 +118.0652 1.444716 +120.0444 100 +123.0441 0.489384 +125.0597 1.921502 +130.0652 1.854207 +131.0731 0.994024 +132.0445 9.977738 +132.0809 1.086322 +133.052 1.116714 +134.0601 1.890153 +134.0965 0.408455 +143.0732 0.205428 +144.081 0.587072 +145.1011 0.359699 +146.0601 10.781437 +146.0965 1.047655 +147.0679 0.100868 +148.0758 1.125245 +148.1121 3.718569 +150.0551 0.287434 +160.0632 2.705825 +160.1122 34.294776 +162.055 1.460888 +162.1278 21.645859 +168.081 0.248572 +170.0964 0.26661 +172.1122 4.954216 +173.12 0.346245 +174.0551 3.696266 +183.092 0.33863 +186.0914 1.293911 +188.1071 63.006558 +190.1227 49.818779 +194.0603 0.526652 +198.0916 0.361377 +199.1229 0.121341 +200.1071 1.980774 +206.1177 1.187234 +207.0919 0.468425 +208.0998 1.548009 +209.1076 0.596288 +211.0868 47.898029 +212.0704 0.11202 +216.1021 9.920486 +221.1077 0.236268 +224.095 0.647133 +231.1127 0.274874 +249.1027 0.114065 +253.0973 4.447841 +263.1544 3.940502 +265.1699 2.026184 +266.1541 0.523381 +281.1651 2.257106 +291.1491 0.800826 +309.1599 51.816551 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04365200004485814 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.1555 +# NumPeaks = 142 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0151 4.286345 +51.0229 3.128989 +52.0307 0.187807 +53.0022 3.293008 +53.0386 10.556158 +54.0339 1.553756 +55.0179 6.516564 +55.0417 2.786206 +56.0495 1.618077 +57.0573 0.133818 +58.0652 10.784179 +61.0072 0.240091 +62.0151 0.935587 +63.0229 6.191977 +64.0308 0.362391 +65.0386 7.978504 +66.01 0.484646 +66.0464 0.121934 +67.0179 0.99787 +67.0416 0.907238 +68.0258 0.109415 +68.0495 1.049663 +68.9971 11.996 +70.0651 2.903227 +71.0127 0.750012 +71.0366 0.234888 +72.0443 0.716271 +74.0151 1.490037 +75.0229 9.263543 +76.0307 2.005671 +77.0385 10.945983 +78.0464 11.627988 +79.0179 1.535454 +79.0543 0.579501 +80.0495 0.723623 +81.0335 1.850131 +82.0288 0.131861 +82.0651 0.549414 +83.0129 0.20728 +83.0366 1.440679 +86.0151 0.407988 +87.0229 1.550534 +88.0308 0.958279 +89.0386 7.751238 +90.0465 0.977115 +91.0543 20.610287 +92.0257 1.262752 +94.0413 0.17035 +94.0651 0.200048 +95.0492 26.163733 +96.0446 0.186628 +97.0287 0.111455 +98.0153 0.375651 +98.0601 1.508932 +99.023 0.732893 +100.0308 0.135326 +101.0386 3.055329 +102.0464 32.983765 +103.0543 7.984108 +105.0448 19.179034 +107.0492 0.7606 +113.0386 8.8783 +114.0464 2.38403 +115.0543 56.429635 +116.062 3.495882 +117.0337 0.190184 +117.07 1.320394 +118.0413 0.994498 +119.0493 2.570677 +120.0207 0.154268 +125.0387 1.355915 +126.0465 29.11663 +127.0543 36.235832 +128.0621 100 +129.0338 0.427953 +129.0447 7.963993 +129.0698 2.031779 +130.0415 0.467094 +131.0492 5.252648 +132.057 1.633862 +137.0386 0.994096 +138.0464 2.093191 +139.0543 42.502725 +140.0621 4.628765 +141.0336 0.37482 +141.0699 3.66761 +142.0414 1.116717 +143.049 0.712524 +144.0572 1.806603 +145.0649 10.280912 +149.0388 0.154312 +150.0465 5.661141 +151.0544 2.377752 +152.0621 30.732749 +153.0699 4.749379 +154.078 0.152173 +155.0494 12.708289 +155.0604 26.068057 +156.057 2.579533 +157.065 1.269479 +158.0365 0.192527 +160.0522 0.440096 +161.0387 0.443355 +161.0598 0.866787 +162.0463 0.817719 +163.0542 11.969316 +164.062 4.503131 +165.07 12.446302 +166.0417 0.2059 +167.049 0.796431 +167.086 0.119058 +168.057 8.927955 +169.0648 9.517098 +170.0361 0.18684 +171.0441 0.38302 +171.0555 0.116227 +173.0601 0.460164 +174.0467 0.431743 +175.0543 0.16652 +176.0621 6.006332 +177.0698 0.914997 +178.0778 1.564373 +179.049 0.611137 +179.0605 3.058206 +180.0568 0.240864 +181.0648 2.180209 +182.0726 0.155621 +183.0442 3.12527 +184.052 3.629932 +185.0599 0.222232 +187.0392 0.471292 +187.0542 1.926883 +188.0622 0.195704 +189.07 1.605301 +192.0569 0.44639 +193.0653 0.701078 +194.036 0.203526 +196.0518 0.941705 +197.0598 0.536855 +205.065 0.458792 +213.0549 0.122239 +221.0603 0.184778 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) +# InChIKey = OWFJMIVZYSDULZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004348000004483765 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1409 +# NumPeaks = 299 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0035 0.283805 +51.0239 0.3136 +55.0189 4.84962 +57.0345 1.216824 +58.0298 0.380012 +59.0138 1.35479 +63.024 4.210101 +65.0033 3.462519 +65.0397 4.13441 +65.9985 7.810617 +67.019 2.254525 +68.0143 0.577506 +68.9982 17.328789 +69.0346 6.242896 +71.014 2.891265 +72.9932 0.988301 +73.0296 0.393227 +75.024 0.316023 +78.035 0.431296 +79.0189 4.571758 +80.0268 1.684213 +81.0346 3.449165 +83.0139 12.408094 +84.009 14.448777 +85.0295 1.367047 +87.0087 7.799224 +89.0397 1.281708 +90.0349 1.130497 +91.0189 9.94442 +91.0553 1.201433 +92.0268 1.526827 +93.0345 13.020227 +95.0138 13.318667 +96.0091 4.029651 +96.0455 0.32294 +96.9931 16.992882 +97.0294 7.53186 +98.0247 0.341341 +99.0087 3.002154 +99.0451 0.387469 +100.0768 1.483216 +103.0554 0.272443 +105.0345 1.770571 +106.0299 0.433334 +107.0138 3.535601 +107.0503 1.332899 +107.0615 0.316008 +108.0217 12.58064 +109.0295 13.443294 +110.0249 0.43724 +111.0088 10.612884 +115.055 0.30301 +117.0346 7.559709 +118.03 0.317228 +119.0139 1.490224 +119.0502 3.596502 +120.0091 1.254538 +121.0295 6.974716 +121.0534 0.369746 +122.025 1.958509 +122.0374 1.150998 +122.0611 0.32067 +123.0088 12.213487 +123.0327 1.291465 +124.0165 8.516209 +124.0404 0.516929 +124.9878 2.853011 +125.0243 5.809407 +125.072 1.624609 +126.0195 1.051873 +126.0561 6.182102 +129.0348 0.390973 +129.0711 1.15796 +130.0422 2.619795 +131.0135 0.329377 +131.0502 2.547701 +132.0218 0.429536 +133.017 0.556928 +133.0293 2.281448 +133.0661 0.314325 +134.0248 9.265196 +134.0373 2.311444 +135.0088 6.992855 +135.0452 100 +136.0164 0.623371 +136.0402 0.528198 +136.0762 0.306668 +136.9881 0.917782 +137.0244 4.089996 +137.0483 1.462483 +138.0196 0.507882 +138.0323 1.373871 +138.0561 0.392193 +139.0149 11.587091 +140.0718 0.399773 +141.0193 0.509905 +142.0144 0.599921 +142.9986 6.435604 +143.0502 3.328737 +144.058 11.376506 +145.0294 5.748105 +145.0658 2.517382 +146.0247 0.488153 +146.037 1.928452 +147.02 0.329856 +147.0327 0.363417 +147.0452 2.911751 +148.004 0.494174 +148.0168 0.372232 +148.0403 0.284454 +149.0118 3.130317 +149.0243 2.300915 +149.0353 0.248669 +149.0481 0.41751 +149.996 1.917275 +150.0196 10.009474 +151.0037 2.658234 +151.0275 4.449199 +152.0118 0.350943 +152.0356 1.035941 +152.0714 0.576564 +153.0195 1.021168 +155.0501 1.953044 +156.058 1.350174 +157.0658 5.807956 +158.0373 9.637427 +159.0452 18.429182 +160.0163 0.445638 +160.0401 0.541953 +161.0245 32.027486 +162.0197 9.421455 +162.0323 1.603876 +163.004 1.150288 +163.0152 1.047072 +163.0276 9.145276 +163.0401 6.371167 +164.0115 4.735891 +164.0353 1.043228 +165.0193 0.406967 +165.0712 0.515092 +167.0221 0.480203 +167.0501 1.113068 +168.0664 0.37674 +169.025 0.429845 +169.066 5.530758 +170.0372 0.383826 +171.0452 17.399385 +172.053 36.306037 +173.0244 8.452513 +173.0607 67.622296 +174.0322 23.328372 +175.04 6.985507 +176.035 0.470492 +177.0306 6.004956 +178.0146 3.696399 +180.0583 2.973131 +181.066 3.680313 +182.0368 0.549085 +183.0449 5.510134 +183.0815 8.682997 +184.0528 1.787337 +185.0244 2.280399 +185.0608 8.390485 +186.0323 1.819539 +186.0686 2.375448 +187.0401 30.131962 +188.0479 4.963658 +189.0193 2.506544 +189.0557 3.845079 +190.051 0.429876 +191.0348 0.468022 +191.0507 0.378916 +191.0714 0.490376 +192.0305 0.270019 +193.0659 3.266477 +195.0459 3.69433 +195.0814 2.686856 +196.053 11.157832 +197.0608 15.733018 +198.0319 0.437286 +198.069 0.447166 +199.0397 3.431952 +199.0764 11.196812 +200.048 1.889873 +201.0557 29.866327 +202.0271 3.00714 +203.0349 8.998974 +203.0713 0.477949 +204.0424 0.556727 +204.0584 0.266145 +205.0656 0.466247 +206.0211 0.262455 +207.0451 1.859091 +207.0815 1.53751 +208.0532 4.060464 +209.0608 23.081293 +210.0322 1.915747 +210.0684 5.468653 +211.04 10.783439 +211.0764 13.432704 +212.048 3.12127 +213.0556 4.716532 +214.0269 0.582616 +214.0636 0.345834 +215.0351 0.543852 +215.0716 1.735157 +216.0427 0.482225 +217.0507 0.342267 +217.0661 0.573847 +218.0223 0.288668 +218.059 1.076959 +219.0449 1.346762 +220.0531 1.553102 +221.0607 5.646911 +222.0683 1.778537 +223.0401 2.587576 +223.0763 6.237956 +224.0479 13.933068 +224.0714 1.192942 +225.0557 24.857993 +225.0924 2.90891 +226.027 0.516882 +226.0635 0.428101 +227.035 4.939065 +227.0713 4.166166 +228.043 1.717728 +229.0511 0.534435 +230.0218 0.379657 +230.0581 0.319713 +231.03 1.685016 +232.0531 1.013588 +233.0608 4.140724 +234.0686 0.281536 +235.0401 22.575063 +235.0762 3.274303 +236.0482 0.397766 +236.0716 1.466805 +237.0557 6.715611 +237.0921 0.383023 +238.0272 0.361287 +238.0637 2.902041 +238.0877 0.546075 +239.035 4.02698 +239.0713 5.880328 +240.0426 2.294215 +241.051 2.169541 +241.0874 0.313677 +243.0664 1.978624 +245.0602 0.348273 +246.0684 1.27788 +247.0402 1.041298 +247.0764 1.192216 +248.0476 3.883256 +249.0557 5.075102 +250.0277 0.31783 +250.0637 1.419597 +250.0875 0.967043 +251.0347 1.033533 +251.0712 3.019151 +252.0428 5.824891 +252.1027 1.995065 +253.0506 60.45268 +254.0586 1.077469 +255.03 8.23847 +255.0665 1.538575 +256.0377 3.272019 +261.0553 2.418349 +262.064 0.822455 +263.0351 1.158285 +263.0586 0.414021 +263.0713 2.722903 +264.0427 1.096333 +264.0667 0.398893 +265.0503 3.304716 +265.087 0.520062 +266.0584 1.140223 +267.066 3.063873 +268.0613 0.327494 +269.0459 1.120154 +271.0616 0.916501 +273.056 0.570142 +274.0639 0.32436 +275.0716 0.25486 +276.0428 1.114056 +277.0504 2.706199 +278.0579 0.380028 +278.0824 0.280764 +279.0293 1.220591 +279.0666 0.528491 +280.0382 0.415627 +282.0539 0.271285 +289.0507 1.032947 +291.066 1.49325 +292.0374 0.481515 +293.0456 1.290847 +303.0299 0.39156 +304.0618 0.263906 +305.0452 0.401903 +316.0629 0.353784 + +# SampleName = delta9-Tetrahydrocannabinol +# InChI = InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 +# InChIKey = CYQFCXCEBYINGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 164 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000010100000011010001001000111110100000001101000000010101011101011010010101101111000000000000000000000000000 +51.0227 0.207866 +53.0023 1.536218 +53.0386 1.943925 +53.9975 0.17811 +55.0179 2.002903 +55.0543 11.138125 +57.0335 0.780064 +57.0699 4.211253 +59.0491 0.365887 +65.0386 1.174049 +67.0543 15.201741 +67.9893 0.375317 +69.0335 1.868588 +69.0699 35.512465 +71.0491 0.560752 +71.0855 4.73849 +73.0649 0.153535 +77.0385 1.50547 +79.0543 17.67765 +80.062 0.129365 +81.0699 32.941208 +83.0128 1.240421 +83.0492 4.873431 +83.0855 1.295922 +85.0284 0.12411 +85.0648 0.118334 +91.0543 13.708653 +92.0621 0.393472 +93.07 51.831151 +94.0778 0.155082 +95.0492 8.580765 +95.0856 8.773956 +97.0284 0.729878 +97.0648 2.360299 +97.1012 2.896524 +99.0804 0.337729 +101.0598 0.439257 +103.0543 0.55802 +105.0448 2.266967 +105.07 7.232255 +107.0492 6.496656 +107.0856 31.321782 +108.0569 0.108456 +109.0286 0.598674 +109.0649 9.120307 +109.1013 11.442587 +111.0441 4.698356 +111.1168 0.559772 +115.0541 0.391879 +117.0699 1.424892 +119.0493 0.823875 +119.0605 0.916451 +119.0856 6.030019 +120.0934 0.783896 +121.0649 7.644302 +121.1013 7.539311 +123.0441 100 +124.052 0.69632 +125.0598 1.426572 +128.0621 0.183281 +129.0698 0.806376 +131.0493 0.346935 +131.0856 2.494237 +133.0285 0.123816 +133.0649 2.15714 +133.1013 1.796494 +135.0442 2.917636 +135.0805 2.585244 +135.1169 12.478348 +136.0517 0.775883 +136.1248 0.457362 +137.0598 13.679824 +139.1119 1.340729 +142.0777 0.428498 +143.0857 1.532115 +144.0936 0.111506 +145.0649 1.484826 +145.1012 1.084273 +147.0442 1.950346 +147.0805 2.158142 +147.0917 0.154191 +147.117 1.390619 +148.0519 0.16954 +149.0599 2.48077 +149.0962 1.764769 +149.1325 0.512817 +151.0755 2.915622 +155.0705 0.1088 +155.0858 0.130119 +156.0939 0.108145 +157.065 0.312545 +157.1014 0.93425 +159.0806 2.943502 +159.1172 0.870063 +160.0518 0.842337 +160.0886 0.166432 +161.0599 4.376202 +161.0962 2.369338 +162.0677 0.488324 +163.0755 2.909157 +163.1116 0.939992 +165.0912 6.482607 +165.1275 0.806308 +170.0728 0.148638 +171.0805 2.203865 +171.1169 0.163875 +172.0882 0.160502 +173.0593 0.166888 +173.0964 0.517538 +173.1326 0.148701 +174.0678 1.543053 +175.0756 2.277745 +175.112 1.227702 +176.0835 0.162177 +177.0912 2.788866 +177.1276 6.091283 +179.1067 0.387529 +181.1224 1.433897 +184.0885 0.435495 +185.0963 1.115299 +187.0753 0.408697 +187.1113 0.152079 +188.0834 1.333385 +189.0912 2.771807 +189.1275 0.827252 +191.1066 0.400791 +191.1431 0.824444 +193.1225 65.371622 +197.096 0.157586 +199.1121 0.186563 +199.1484 0.448303 +201.0911 0.517526 +201.1276 0.102106 +202.099 0.943476 +203.1068 0.532072 +203.1432 0.407526 +205.1225 0.963097 +205.1589 0.559174 +207.1382 3.746167 +211.1117 0.523411 +213.1635 0.133054 +215.107 0.102386 +215.1429 0.355926 +217.1225 7.748678 +218.1302 0.188682 +219.1381 0.599104 +221.154 1.01835 +225.1275 0.159465 +226.1358 0.617904 +227.1431 0.548051 +229.122 0.466682 +229.1586 0.496173 +231.1382 11.359607 +231.1748 0.591722 +233.1537 2.991814 +235.1694 1.535156 +241.1588 1.532886 +243.1383 0.142701 +244.1459 0.822536 +245.1538 1.606844 +247.1695 1.949359 +255.1744 0.412502 +259.1695 7.948663 +315.2319 0.142954 + +# SampleName = 3,4-Methylenedioxy-N-methylamphetamine (MDMA) +# InChI = InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 +# InChIKey = SHXWCVYOXRDMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.1176 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010000000001001000010011000101110110001011000000000000011000001000111111011111111111000000000000000000000000000 +51.0228 0.166236 +55.0177 0.386559 +58.0651 9.314728 +65.0384 0.114544 +79.0541 0.555685 +91.0541 0.154196 +103.0541 0.364564 +105.0698 32.995784 +107.049 0.171066 +115.0541 0.141716 +121.0281 0.354384 +122.0361 0.578344 +133.0647 49.08447 +135.0439 46.42409 +137.0595 0.150652 +145.0648 0.119487 +148.0515 0.113864 +151.0753 1.256688 +163.0752 100 +194.1174 1.224537 + +# SampleName = delta9-Tetrahydrocannabinol +# InChI = InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 +# InChIKey = CYQFCXCEBYINGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 140 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000010100000011010001001000111110100000001101000000010101011101011010010101101111000000000000000000000000000 +50.0151 1.062774 +51.0229 1.661662 +52.0307 0.152703 +53.0023 5.906634 +53.0386 14.866891 +53.9975 1.255915 +55.0179 17.019678 +55.0543 32.00614 +57.0335 0.96293 +57.0699 6.481175 +59.0492 0.890925 +65.0386 14.179076 +66.0465 0.750388 +67.0543 72.146133 +67.9893 1.61907 +69.0335 6.660697 +69.0699 42.731078 +71.0491 0.348974 +71.0855 0.671988 +73.0648 0.704872 +77.0386 9.458746 +78.0464 0.891322 +79.0542 55.294183 +80.0621 2.213177 +81.0336 6.258535 +81.0699 51.24579 +83.0128 3.545503 +83.0491 5.030015 +83.0855 0.817509 +89.0385 0.206291 +90.0465 0.208881 +91.0543 77.247238 +92.0621 0.995056 +93.07 46.150504 +94.0414 1.879894 +94.0778 0.899112 +95.0492 60.563073 +95.0856 8.987252 +97.0284 0.652798 +97.0649 2.00134 +97.1013 0.289915 +103.0543 4.956518 +104.0622 1.107879 +105.0448 22.432586 +105.07 27.278578 +106.0417 0.215423 +107.0492 21.890174 +107.0856 15.256672 +108.057 4.972448 +109.0286 1.244797 +109.0649 16.412188 +109.1013 3.684586 +110.0364 0.276589 +111.0442 3.763831 +115.0543 4.866242 +116.0621 1.826059 +117.0699 5.566566 +119.0493 1.935167 +119.0606 3.579618 +119.0857 6.120117 +120.0573 0.361445 +120.0936 0.83812 +121.0396 0.65672 +121.0649 8.459367 +121.1013 3.771528 +123.0441 100 +124.052 1.138072 +125.0597 0.251166 +128.0621 4.162997 +129.07 4.610417 +130.0778 0.932808 +131.0492 2.605509 +131.0856 3.805822 +132.0571 1.19628 +133.0649 3.434311 +133.1015 1.366383 +135.0441 2.056828 +135.0804 1.248401 +135.117 0.843988 +136.0521 6.941265 +137.0598 9.58542 +141.07 3.182366 +142.0779 2.150668 +143.0856 2.024885 +144.0571 2.094962 +144.0936 0.259818 +145.0649 3.478779 +145.1012 0.934536 +146.0729 1.197428 +147.0442 5.510963 +147.0805 1.6125 +148.0521 1.06237 +149.0599 1.098314 +149.0959 0.257231 +152.0621 0.235031 +153.07 0.707334 +154.0776 0.349779 +155.0604 0.67596 +155.0857 1.374202 +156.0934 0.692996 +157.0649 0.930554 +157.1013 0.833565 +158.0725 0.925433 +159.0442 0.635422 +159.0806 2.176045 +160.052 5.631701 +161.0598 8.024712 +161.0958 0.467182 +162.0675 0.655138 +163.0756 0.289049 +165.0699 0.742426 +165.0912 0.391187 +169.0649 0.708844 +169.076 0.25726 +169.1014 0.553902 +170.0726 0.305026 +171.0802 1.238693 +172.088 0.248092 +173.0599 3.702513 +173.0961 0.675062 +174.0677 9.216128 +175.0756 2.82919 +175.1117 0.180141 +177.1276 1.577487 +178.078 0.182277 +181.0649 0.169871 +183.0805 0.638771 +184.0884 1.63002 +185.096 0.25906 +186.0673 0.316555 +187.0755 5.752464 +188.0831 1.270353 +193.1224 5.352296 +197.0962 0.372179 +201.0914 0.311241 +202.0989 1.721981 +215.1069 0.288351 +217.1226 0.957566 +231.1382 1.450748 +243.1383 0.85321 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046120000035898556 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1598 +# NumPeaks = 142 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +50.0151 1.122488 +51.0229 1.064143 +53.0022 1.649911 +53.0386 15.303859 +53.9975 0.342765 +54.0338 0.372008 +55.0179 15.231661 +55.0543 3.308956 +56.0495 0.627156 +57.0699 3.63292 +63.0229 0.140414 +65.0386 82.532357 +66.0464 1.003971 +67.0542 3.566533 +67.9893 0.523827 +68.013 0.682984 +68.0496 0.108935 +68.997 0.397558 +69.0335 0.582999 +69.0699 7.550701 +77.0386 33.865883 +78.0339 0.121821 +78.0464 0.671692 +79.0542 4.772317 +80.0494 0.556433 +80.062 0.131928 +81.0335 2.186055 +81.0699 0.119757 +82.0651 0.537722 +83.0491 0.622609 +89.0386 0.159908 +90.0465 0.507953 +91.0417 0.337657 +91.0543 3.285413 +92.0495 100 +93.0336 9.601096 +93.0574 17.104849 +94.0414 7.673493 +94.0652 45.665562 +95.0492 50.860491 +96.0446 0.109191 +96.0808 0.786796 +97.0649 1.011386 +103.0543 1.000071 +104.0495 23.225487 +105.0336 4.844893 +105.0448 34.079955 +106.0288 1.529075 +106.0652 27.993392 +107.0491 1.058774 +108.0443 0.162615 +109.0649 0.171435 +110.06 0.128264 +111.0441 3.08597 +115.0542 1.051076 +116.0494 0.88081 +116.0622 0.110382 +117.0573 4.558162 +117.0699 0.695057 +118.0652 7.528266 +119.0366 0.323736 +119.0731 1.988766 +120.0445 17.71631 +120.0808 1.872046 +124.0757 0.188302 +125.0599 0.112474 +128.0495 2.841041 +128.0619 0.557428 +129.0701 0.185973 +130.0652 8.960223 +131.0605 0.856691 +131.073 1.553548 +132.0445 19.000881 +132.0808 2.454338 +133.0398 2.440172 +133.0523 20.744977 +134.0475 0.71185 +134.0601 2.596607 +134.0965 0.341333 +135.0551 0.419095 +135.0678 0.100613 +139.0542 0.147795 +140.0495 0.193281 +141.0699 0.310982 +143.0731 1.247678 +144.0447 0.901593 +144.0809 1.784302 +145.0761 0.367313 +145.0886 1.316672 +146.0601 11.850606 +147.068 0.319898 +148.0756 0.328681 +148.112 0.597717 +154.0647 0.128944 +155.0601 0.27303 +155.073 0.117646 +156.0446 0.319023 +156.0808 0.627072 +157.0649 0.106378 +158.0601 0.650883 +158.0959 0.103663 +159.068 0.969429 +160.0757 0.366121 +160.1122 5.415597 +162.0551 1.334774 +162.1278 0.555499 +164.0706 0.124921 +166.0652 4.821816 +167.073 2.367315 +168.0809 1.750578 +169.0648 0.141434 +169.0761 0.162495 +169.089 0.822651 +170.0601 0.116751 +170.0963 0.133539 +172.0759 0.159954 +172.1122 0.180638 +173.0712 0.181519 +173.0836 0.323546 +174.055 1.739043 +180.0807 0.681401 +181.0761 0.632067 +182.084 8.287829 +183.0679 0.31132 +183.0917 0.693208 +184.0754 0.508336 +188.1072 0.57924 +190.1225 0.331515 +192.0684 0.126306 +194.0603 1.401702 +195.0918 0.329203 +206.084 0.787136 +207.0919 2.789061 +208.0758 0.160971 +208.0998 0.725338 +210.0789 0.443051 +211.0867 1.604434 +219.0918 0.358533 +221.1075 0.390961 +233.1077 0.562586 +234.0788 0.117396 +247.0861 0.135737 + +# SampleName = delta9-Tetrahydrocannabinol +# InChI = InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 +# InChIKey = CYQFCXCEBYINGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000010100000011010001001000111110100000001101000000010101011101011010010101101111000000000000000000000000000 +50.0152 29.804077 +51.023 85.539293 +52.0183 0.602937 +52.0308 2.814688 +53.0023 27.565638 +53.0386 48.371505 +53.9975 6.399587 +55.0179 16.228901 +55.0543 9.864045 +59.0492 0.353069 +62.0151 2.241645 +63.023 10.391718 +65.0386 100 +66.0464 4.977159 +67.0543 11.764171 +67.9893 3.003831 +68.9972 3.736779 +69.0335 0.549636 +69.0699 0.477276 +75.0229 2.781354 +76.0307 0.76946 +77.0386 39.939261 +78.0464 16.484816 +79.0542 39.478464 +80.0622 0.454544 +81.0336 4.394845 +81.07 1.667609 +83.0128 0.719458 +89.0386 13.161804 +90.0465 0.850556 +91.0543 76.177337 +94.0414 4.080829 +95.0492 72.584565 +102.0465 8.463319 +103.0543 13.415778 +104.0621 1.604202 +105.0448 57.401399 +105.07 3.587439 +107.0492 9.437033 +115.0543 49.75412 +116.0623 2.311024 +117.0699 1.269713 +123.0443 0.362209 +126.0464 2.550937 +127.0543 3.263767 +128.0621 19.975457 +129.07 2.494092 +131.0493 4.226279 +139.0543 3.873538 +141.0701 2.980452 +145.0649 2.353807 +147.0445 0.513601 +152.0622 5.374277 +153.0699 0.816143 +155.0605 4.930935 +157.065 0.516489 +160.0522 0.530212 +165.07 2.333325 +169.0651 0.568965 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036252000029435294 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0753 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +135.9959 0.125768 +193.0176 0.253195 +211.0277 0.143893 +241.0312 0.155309 +253.0534 0.946839 +254.0615 77.541047 +255.0325 0.119546 +255.0694 0.120773 +270.0565 0.145682 +298.075 100 + +# SampleName = Norfentanyl +# InChI = InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 +# InChIKey = PMCBDBWCQQBSRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1648 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010100110000110000010100010000011101001100110000011001101011000101101101101111010111111000000000000000000000000000 +55.0541 0.257901 +56.0493 0.473887 +57.0335 0.302402 +84.0807 21.050886 +150.0912 1.339177 +177.1384 2.787446 +216.1381 0.241455 +233.1645 100 + +# SampleName = Norfentanyl +# InChI = InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 +# InChIKey = PMCBDBWCQQBSRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1648 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010100110000110000010100010000011101001100110000011001101011000101101101101111010111111000000000000000000000000000 +53.0384 0.452557 +55.0542 18.090773 +56.0494 27.178187 +57.0334 5.072995 +57.0698 0.653788 +65.0384 0.162411 +67.0542 3.354191 +69.0572 0.112277 +82.0651 1.6622 +84.0807 100 +94.065 4.279224 +120.0807 0.33243 +132.0806 1.212975 +150.0912 6.172272 +177.1384 0.775037 +216.1382 0.233762 +233.1646 0.43575 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +56.0494 0.37731 +58.0651 0.609777 +70.065 1.448603 +72.0806 0.166417 +84.0682 0.19203 +97.076 1.241109 +98.0838 2.096938 +99.0916 8.868745 +100.0994 0.814185 +101.1072 0.108233 +105.0332 0.194827 +109.076 0.374322 +111.0916 1.496019 +112.0994 0.293555 +119.0491 1.236786 +131.0603 0.106608 +135.0915 0.164752 +158.06 0.102283 +174.0914 0.638264 +189.1385 2.541426 +217.1335 28.270841 +221.1076 0.121479 +222.0913 1.184577 +223.0991 0.11443 +264.1127 0.383853 +265.0971 0.452149 +290.1286 0.350568 +351.1596 0.359486 +377.1395 0.618282 +378.135 0.103552 +379.1424 0.550049 +393.158 0.109698 +394.1662 100 +396.1814 0.773887 +437.2077 0.142028 +476.2559 2.970323 +494.2665 27.945179 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022940000008020434 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.9975 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +56.9804 0.17003 +63.9625 100 +65.0397 0.350243 +78.986 4.294442 +82.9462 0.330681 +91.019 0.652361 +92.0268 0.614744 +93.0346 1.485165 +95.0139 0.633332 +105.0347 1.132376 +108.0218 1.240685 +117.0342 0.127275 +120.0218 0.177753 +121.0296 11.444575 + +# SampleName = Chlordiazepoxide +# InChI = InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 +# InChIKey = BUCORZSTKDOEKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036252000029435294 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0753 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000100000100001010000000000010000001000010000000000010000001010001111110000001000001100101111111010001100010011110111100001111011100111100101001011010111111000000000000000000000000000 +55.0301 1.899402 +65.9985 0.143017 +102.0347 0.121964 +111.0006 0.451318 +116.0141 0.589148 +131.061 0.107212 +135.9958 0.493651 +145.0407 0.655418 +151.9909 1.000157 +154.9908 0.137627 +165.0223 0.153088 +190.0662 0.832494 +192.0334 0.736821 +193.0768 0.793248 +215.0614 0.414704 +217.077 4.286155 +218.085 0.492411 +221.0719 3.644932 +222.0798 0.490412 +224.0269 0.696613 +226.0428 3.770009 +238.0302 14.103867 +239.0381 1.286368 +240.0459 1.144844 +241.0301 0.479785 +249.0669 0.841983 +251.038 5.310123 +253.0537 100 +254.0606 1.033381 +255.0332 1.956766 +255.0695 0.200684 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049496000002591245 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0574 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +55.0301 0.906706 +65.0145 1.207564 +65.9986 48.471802 +66.0098 6.07616 +67.0176 0.599958 +67.0302 10.997872 +68.0143 0.889557 +69.0095 5.796138 +79.0177 61.156874 +80.0255 1.089012 +82.0173 0.149124 +85.0408 0.194035 +92.0255 9.143125 +94.0411 73.248973 +95.025 1.108479 +107.0126 12.033634 +108.0204 0.165112 +109.0282 3.182615 +112.0515 0.106158 +120.0204 5.199926 +121.0282 3.486289 +122.0361 100 +123.0075 3.071847 +123.0395 0.187505 +124.0152 1.575639 +135.0076 57.973227 +135.0314 46.76403 +136.0391 7.564881 +140.0466 0.596692 +163.0264 0.124051 +164.0342 98.15043 +179.0576 8.756051 + +# SampleName = N-tert-Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3 +# InChIKey = ZWXQPERWRDHCMZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000010000000000000000001000000110100001010110000000000000000000000000000000 +53.0022 0.980883 +57.0699 91.420133 +60.0808 100 +116.1434 2.312326 + +# SampleName = 3,4-Methylenedioxy-N-methylamphetamine (MDMA) +# InChI = InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 +# InChIKey = SHXWCVYOXRDMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.1176 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010000000001001000010011000101110110001011000000000000011000001000111111011111111111000000000000000000000000000 +58.0651 5.556021 +105.0697 0.96614 +133.0647 2.816963 +135.0439 3.321716 +137.0596 0.265355 +148.0515 0.108447 +163.0751 100 +194.1174 26.300523 + +# SampleName = N-tert-Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3 +# InChIKey = ZWXQPERWRDHCMZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000010000000000000000001000000110100001010110000000000000000000000000000000 +53.0022 0.147274 +57.0699 40.647891 +60.0808 100 +116.1433 11.520949 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03261199998405573 +# MSLevel = MS2 +# IonizedPrecursorMass = 492.2517 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +492.2517 100 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046120000035898556 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1598 +# NumPeaks = 136 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +50.0151 0.428516 +51.0227 0.676323 +53.0023 0.569567 +53.0386 7.182446 +53.9975 0.136951 +54.0339 0.296251 +55.0179 12.76906 +55.0543 2.052381 +56.0495 0.726214 +57.0699 3.858357 +63.0228 0.125308 +65.0386 55.175376 +66.0463 0.115771 +67.0542 2.966711 +67.9893 0.367533 +68.0131 0.456906 +68.0495 0.12351 +69.0699 10.708417 +71.0856 0.772648 +77.0385 17.421695 +79.0542 3.173021 +80.0494 0.135793 +80.0621 0.116814 +81.0335 0.97614 +81.0699 0.148143 +82.0652 0.455173 +83.0491 0.648171 +84.0808 0.132481 +91.0414 0.178483 +91.0543 1.996872 +92.0495 100 +93.0336 20.051579 +93.0574 13.99452 +94.0414 6.140135 +94.0652 43.035444 +95.0492 27.638811 +96.0808 0.736317 +97.0649 2.558969 +97.0887 0.337797 +103.0543 0.379383 +104.0495 19.560617 +105.0336 4.961031 +105.0448 16.999856 +106.0652 27.998417 +107.0492 1.280918 +108.0444 0.180926 +109.065 0.103026 +111.0441 6.122925 +115.0544 0.153346 +116.0497 0.341243 +117.0573 3.169804 +117.0699 0.501081 +118.0652 5.713336 +119.0366 0.391107 +119.073 1.570949 +120.0445 48.232182 +124.0758 0.299434 +125.0599 0.47349 +128.0495 1.229106 +128.0621 0.370069 +129.0699 0.16202 +130.0652 7.318618 +131.0603 0.431184 +131.073 2.443649 +132.0445 22.187711 +132.0809 2.897455 +133.0398 2.623139 +133.0523 19.151172 +134.0476 0.449759 +134.0601 4.841928 +134.0964 0.716561 +135.0555 0.173522 +143.0731 1.247646 +143.0857 0.152516 +144.0446 1.050491 +144.0809 1.356172 +145.0763 0.161492 +145.0887 1.588507 +145.1011 0.355733 +146.0601 16.453861 +147.0678 0.847353 +148.0757 0.983171 +148.1121 1.566899 +154.0658 0.105301 +156.0444 0.170265 +156.0808 0.492781 +157.0887 0.296773 +158.0599 0.300939 +158.0966 0.376349 +159.0552 0.106505 +159.068 1.097029 +160.0633 1.277363 +160.0757 1.123716 +160.1122 20.732074 +162.055 1.884674 +162.1278 4.279649 +166.0652 2.835247 +167.0731 0.902548 +168.0809 1.837999 +169.0891 0.499978 +170.0602 0.123093 +170.0965 0.305356 +172.0751 0.127248 +172.1122 0.769143 +173.0711 0.309595 +173.0837 0.333815 +174.055 4.237989 +180.0809 0.418703 +182.084 5.757555 +182.0967 0.367212 +183.068 0.39887 +183.0918 1.140561 +184.0756 0.603428 +186.0915 0.326337 +188.1071 4.391281 +190.1227 2.213296 +193.076 0.169019 +194.0602 3.2196 +195.0917 0.18108 +200.1067 0.150623 +206.0842 0.133855 +207.0917 2.407669 +208.0763 0.297527 +208.0998 1.865957 +210.0791 0.155146 +211.0867 10.682872 +212.0706 0.110498 +216.101 0.103243 +219.0914 0.382879 +221.1073 0.45691 +224.0939 0.122745 +233.1077 0.614252 +234.0791 0.175177 +234.115 0.157977 +235.0867 0.388668 +253.0972 0.277925 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025059999984478054 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0121 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +50.015 0.279078 +51.0229 0.297081 +53.0386 0.906292 +55.0179 0.221733 +62.9898 0.111252 +63.9949 2.071258 +65.0386 2.126268 +66.0464 0.218757 +67.0416 0.141105 +67.0542 0.117922 +76.0307 0.3406 +77.0385 1.289958 +78.0464 1.565783 +78.9848 6.109706 +79.0542 2.186401 +80.013 0.120111 +80.0494 0.291217 +81.0335 0.104198 +82.945 100 +89.0386 0.603418 +90.0464 0.74873 +91.0543 62.079753 +92.0621 8.063805 +93.0572 0.661485 +93.0699 1.352034 +94.0652 0.124032 +95.0492 3.413901 +101.0385 0.121644 +102.0464 10.184649 +103.0542 40.029965 +104.0495 5.955702 +104.062 1.84948 +105.0335 0.807285 +105.0448 2.160134 +105.0699 1.153135 +106.0652 1.120607 +107.0492 5.155537 +108.0569 0.106416 +109.0107 0.272351 +109.9558 0.679543 +115.0543 19.94262 +116.0495 0.744947 +116.0621 0.379813 +117.0573 6.924574 +118.0651 94.094208 +119.0493 3.400237 +119.073 63.140786 +120.057 6.009089 +120.0808 9.546693 +127.0542 0.89888 +128.0495 13.003311 +128.0621 6.04625 +129.0447 0.791218 +129.0573 1.760849 +130.0652 20.67492 +131.0492 10.078286 +131.073 2.804516 +132.057 4.106943 +134.0601 3.758611 +134.0964 0.230935 +135.0681 0.127581 +137.0153 0.544876 +138.0231 1.342256 +140.0495 0.626836 +141.0573 0.325969 +142.0652 2.82764 +143.0731 0.122713 +145.0648 1.196219 +146.0601 7.715123 +149.0155 0.316835 +150.0232 0.447186 +151.0211 0.215507 +151.0629 3.542491 +155.0604 3.036003 +158.0602 0.841109 +159.0677 0.113713 +161.0474 0.507729 +162.023 0.146953 +163.031 0.299164 +164.0261 0.43516 +165.0104 0.326902 +166.032 0.412976 +170.0601 3.283429 +176.0262 0.35154 +188.0263 0.103875 +197.0503 0.111044 +198.0583 2.094228 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025059999984478054 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0121 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +51.0228 0.228973 +53.0386 0.220791 +55.0178 0.111411 +62.9899 0.138071 +63.0228 0.102103 +63.9949 1.994049 +65.0385 0.690703 +67.0542 0.132268 +74.0237 0.235566 +77.0383 0.69616 +78.0465 0.597627 +78.9848 6.565344 +79.0543 0.861209 +80.013 0.131634 +82.945 80.859045 +89.0385 0.130136 +91.0543 38.675877 +92.0621 5.758385 +93.0573 0.265245 +93.07 0.891555 +94.0651 0.255664 +95.0492 0.933657 +102.0465 8.110036 +103.0543 25.292563 +104.0495 1.890221 +104.0621 2.096541 +105.0336 0.596668 +105.0448 0.565403 +105.0699 1.441379 +106.0652 0.498079 +107.0492 5.15954 +109.0106 0.238015 +109.9559 1.481911 +115.0543 15.663112 +116.0495 0.310505 +116.0622 0.534955 +117.0574 3.42725 +117.0698 0.446811 +118.0652 79.373934 +119.0493 5.700559 +119.073 100 +120.057 20.325974 +120.0808 16.427321 +121.0648 0.124323 +127.0541 0.404843 +128.0495 8.844202 +128.0621 6.143285 +129.0573 1.705661 +130.0652 19.084021 +131.0492 8.345276 +131.073 5.429291 +132.057 9.001998 +134.06 4.132069 +134.0965 0.54046 +137.0154 0.439474 +138.0231 2.874658 +140.0496 0.257743 +141.0576 0.200647 +142.0652 3.727748 +143.0731 0.121164 +145.0523 0.117887 +145.0649 1.47374 +146.0601 15.267793 +149.0153 0.32284 +150.0232 1.745397 +151.0212 0.293681 +151.031 0.401428 +151.0628 2.503389 +155.0258 0.479185 +155.0605 3.400465 +158.0601 2.154727 +159.0677 0.337956 +161.0472 0.569636 +162.0232 0.238185 +163.031 1.210578 +164.0263 0.500262 +165.01 0.432544 +166.0323 0.12047 +166.042 0.378275 +167.0262 0.101729 +169.0316 0.108783 +170.0601 6.662941 +171.0679 0.348654 +176.0262 0.807733 +177.0341 0.477726 +181.0316 0.224213 +182.0271 0.342694 +188.0263 0.413088 +192.0208 0.101307 +194.0367 0.395301 +197.0507 1.039621 +198.0584 19.545192 +206.0368 0.908634 +208.0428 0.329205 +229.0057 1.682118 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025059999984478054 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0121 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +50.0151 2.156099 +51.0229 1.711806 +53.0022 0.493742 +53.0386 5.481445 +55.0179 0.715868 +62.0152 0.463745 +62.9633 0.186189 +62.99 0.25525 +63.023 2.661445 +63.9949 0.716177 +64.0308 0.303281 +65.0386 19.804595 +66.0465 0.933152 +67.0417 0.93998 +67.0542 0.108507 +74.0151 0.915673 +75.0229 3.407659 +75.971 0.19055 +76.0307 2.397416 +77.0386 6.558357 +78.0339 0.292537 +78.0464 2.918161 +78.9849 0.187588 +79.0542 1.451111 +80.0494 1.304445 +81.0336 1.189193 +82.945 100 +86.015 0.105326 +87.0229 0.243317 +88.0308 0.308854 +89.0386 9.675772 +90.0465 3.866203 +91.0543 61.991442 +92.0495 0.251026 +92.0621 0.958074 +93.0573 0.622403 +94.0414 0.584269 +95.0492 19.750846 +96.0444 0.493922 +101.0386 0.729203 +102.0464 6.980407 +103.0543 16.637887 +104.0495 5.643979 +105.0448 13.266616 +106.0651 0.283557 +107.0492 0.703246 +113.0386 0.685133 +114.0464 0.203937 +115.0543 9.100105 +116.0495 0.843489 +117.0573 10.240886 +118.0652 17.022156 +119.0493 0.698419 +119.073 0.248488 +125.0388 0.100768 +126.0465 0.783003 +127.0417 0.206871 +127.0544 0.406402 +128.0495 1.198171 +128.0621 1.96307 +129.0448 1.616936 +129.0574 0.252957 +130.0403 0.368511 +130.0652 4.622285 +131.0492 1.144157 +134.06 0.218131 +140.0496 0.371029 +146.0598 0.111389 +155.0604 0.327943 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025059999984478054 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0121 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +50.0151 0.483751 +51.0227 0.418922 +53.0386 3.700297 +55.0179 0.541252 +62.9899 0.259519 +63.0228 0.586728 +63.9949 1.35533 +65.0386 9.06057 +66.0464 0.663732 +67.0417 0.5893 +74.0151 0.37087 +75.0229 1.140233 +76.0307 1.15165 +77.0385 3.307045 +78.0464 2.847295 +78.9848 1.395426 +79.0542 2.454424 +80.0494 1.073989 +81.0336 0.687228 +82.945 100 +89.0386 3.006906 +90.0465 2.350049 +91.0543 72.516308 +92.0621 5.006109 +93.0573 0.803993 +93.07 0.333838 +94.0413 0.315081 +95.0492 12.283313 +96.0444 0.215835 +101.0387 0.789799 +102.0465 9.037695 +103.0543 33.650736 +104.0495 10.015131 +104.0619 0.51148 +105.0448 9.083691 +106.0651 0.839144 +107.0492 2.32306 +113.0386 0.22904 +114.0465 0.269769 +115.0543 15.111617 +116.0496 0.955947 +116.062 0.201493 +117.0573 10.529731 +118.0652 55.358436 +119.0491 1.151528 +119.073 6.478847 +120.057 0.82688 +120.0809 0.90279 +126.0465 0.465856 +127.0542 0.653167 +128.0495 4.935572 +128.0621 3.84801 +129.0447 2.830243 +129.0573 0.767918 +130.0652 12.597756 +131.0492 4.95168 +132.057 0.32387 +134.0601 1.072511 +137.0151 0.170375 +140.0495 0.782364 +141.0573 0.235378 +142.0652 0.399358 +145.0648 0.305311 +146.06 1.084459 +149.0156 0.194982 +151.0629 0.753946 +153.0574 0.191463 +155.0605 1.22399 +161.0473 0.10943 +164.0261 0.115845 +166.0321 0.105967 +170.0601 0.639745 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03636800005324403 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1061 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +53.0386 0.492968 +55.0179 7.295736 +55.0543 0.594505 +56.0495 0.662498 +57.0335 12.816856 +57.0699 0.645926 +58.0651 0.162191 +59.0492 71.438762 +60.0444 2.819118 +61.0284 1.357855 +67.054 0.126538 +68.0495 0.2363 +69.0335 7.652872 +70.0287 0.190161 +70.0652 0.323478 +71.0127 3.929793 +71.0491 1.900978 +72.0444 1.288457 +73.0284 2.668488 +74.0599 0.220533 +75.044 0.177508 +77.0383 0.154359 +79.0542 5.964404 +79.98 0.173528 +80.0494 1.589321 +81.0335 6.813045 +82.0651 1.678074 +83.0127 0.173324 +83.0491 3.408516 +84.0444 6.014211 +85.0284 10.059239 +86.06 2.155236 +87.0077 0.205814 +87.0441 0.754179 +93.07 0.570835 +94.0652 1.300178 +95.0492 10.162581 +96.0444 2.742473 +96.0808 0.879422 +97.0285 11.687835 +97.0649 3.536345 +97.9906 0.817997 +98.0237 1.230499 +98.0601 4.000624 +99.0077 9.069318 +99.0441 22.03243 +100.0393 0.158179 +101.0234 3.454115 +101.0598 4.047249 +102.0549 0.233292 +103.039 3.008104 +106.0652 0.483206 +107.0492 7.352028 +108.0443 1.791829 +109.0285 8.900512 +109.0649 1.429351 +110.0602 0.246338 +111.0443 0.238281 +111.0806 0.884467 +112.0393 3.052493 +112.0757 4.591805 +113.0597 10.233167 +114.055 3.14229 +115.039 0.62159 +116.0707 0.970323 +120.0805 0.137978 +121.0649 5.643849 +121.9908 0.974874 +123.044 1.239932 +124.0758 22.161884 +125.0235 0.503234 +125.0598 8.774131 +126.055 24.399674 +127.039 85.162018 +129.0181 0.141649 +130.0501 0.995838 +136.0758 0.815578 +137.0599 2.559475 +138.022 1.493618 +138.0913 1.123534 +139.0754 2.398928 +140.0012 8.600872 +141.0545 0.515094 +142.0863 0.176169 +143.0704 3.19766 +144.0656 6.182803 +145.0496 1.489326 +148.0062 0.257797 +148.0756 0.903689 +148.9906 1.060072 +149.0598 6.04726 +149.9858 0.197047 +154.0863 0.29331 +157.0861 0.654382 +161.9857 0.552297 +164.0012 3.679487 +164.9852 1.576833 +166.0864 2.383473 +167.0704 35.159532 +176.0013 6.565121 +177.9807 1.192718 +178.017 1.682772 +179.9962 1.277275 +184.0969 100 +185.081 31.282283 +188.0013 2.47112 +188.9853 17.346091 +204.0327 8.836054 +206.0119 16.265849 +206.9961 2.6834 +222.0435 0.243103 +224.0225 15.39652 +246.0436 1.28569 +264.0538 16.887359 + +# SampleName = Varenicline +# InChI = InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 +# InChIKey = JQSHBVHOMNKWFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1182 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000011000000001000100100010001000001010110001000000100000001110010010000000011000101100101101011010011101000000000000000000000000000 +169.076 0.784254 +183.0913 0.293817 +212.1182 100 + +# SampleName = Varenicline +# InChI = InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 +# InChIKey = JQSHBVHOMNKWFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1182 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000011000000001000100100010001000001010110001000000100000001110010010000000011000101100101101011010011101000000000000000000000000000 +169.076 3.158066 +181.076 0.104951 +183.0917 1.356073 +195.0912 0.25613 +212.1182 100 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03261199998405573 +# MSLevel = MS2 +# IonizedPrecursorMass = 492.2517 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +172.0515 0.161164 +259.0986 0.153324 +264.1141 0.538701 +276.1253 0.156785 +302.1046 2.385896 +388.2147 0.200971 +393.1593 1.73075 +421.1772 0.191905 +425.1495 0.506862 +465.2389 0.131815 +492.2518 100 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03636800005324403 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1061 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +50.0152 9.842807 +51.023 18.738187 +53.0022 17.903098 +53.0386 27.316943 +53.9975 2.164354 +55.0179 15.325884 +56.0495 1.69009 +57.0336 2.765235 +59.0492 38.682162 +65.0386 1.761986 +69.0335 6.821842 +71.0127 2.569432 +79.9801 100 +81.0336 2.229836 +95.0492 1.788689 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011631999996097875 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.0915 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +57.0346 0.11858 +61.9706 0.731519 +63.9625 5.702494 +69.0347 0.140389 +77.9656 100 +79.9574 2.798895 +79.9812 0.240224 +80.9653 0.256454 +94.9684 0.129698 +95.9762 5.789761 +96.9601 0.172776 +97.0297 0.206703 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011631999996097875 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.0915 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +57.0346 0.127179 +61.9706 0.501798 +63.9625 2.884392 +69.0347 0.112965 +77.9656 100 +79.9574 1.64196 +79.9812 0.393774 +80.9652 0.408236 +82.0298 0.108376 +83.0137 0.1303 +94.0299 0.101879 +94.9685 0.125724 +95.9762 7.134027 +96.9601 0.224259 +97.0296 0.323817 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011631999996097875 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.0915 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +77.9655 1.319162 +95.976 0.444777 +280.05 0.215438 +338.0919 100 + +# SampleName = Norsertraline +# InChI = InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2 +# InChIKey = SRPXSILJHWNFMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030840000022180902 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.0654 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000001001001000000000010111010001100000100010010000000110000000001101101100011010011101000000000000000000000000000 +51.0229 0.43449 +53.0385 0.319439 +62.015 1.372783 +63.0228 7.593532 +65.0385 3.672168 +72.9838 24.813145 +74.9995 1.468402 +77.0384 0.899525 +78.0463 0.26873 +82.9449 1.522607 +87.0228 1.187492 +88.0306 4.613442 +89.0384 82.502825 +91.0542 7.169168 +95.049 1.524586 +96.9839 10.041653 +98.9995 32.346439 +102.0463 1.685205 +103.0541 1.52603 +105.0445 0.578596 +106.9448 0.310679 +108.9606 0.392055 +115.0541 4.268653 +122.9994 100 +124.0073 26.995263 +125.0152 1.732588 +126.0462 2.405971 +127.054 5.723443 +128.0619 43.702678 +129.0696 2.628686 +132.9605 18.790025 +145.0646 3.9173 +155.0602 8.759075 +158.9761 44.792726 +162.0229 1.588796 +176.0618 0.996118 +178.0773 1.010086 +189.0697 5.124958 +190.0778 0.511719 +199.0306 0.480999 +202.0776 2.71631 +203.0855 2.173428 +204.0932 1.092372 +225.0463 0.359344 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.072 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +96.0556 0.157521 +124.0507 5.447391 +137.0824 0.157122 +181.0721 100 + +# SampleName = Varenicline +# InChI = InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 +# InChIKey = JQSHBVHOMNKWFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1182 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000011000000001000100100010001000001010110001000000100000001110010010000000011000101100101101011010011101000000000000000000000000000 +50.0151 4.976696 +51.023 3.352515 +52.0182 0.282 +52.0308 0.248273 +53.0022 0.659948 +53.0386 2.823189 +61.0072 1.107925 +62.0151 7.058912 +63.0229 26.435513 +64.0182 0.749303 +64.0307 0.958622 +65.0386 22.645191 +66.0464 0.899896 +74.0151 10.312529 +75.0229 11.636395 +76.0181 0.97902 +76.0307 12.471093 +77.0385 6.006938 +78.0338 0.298818 +78.0464 3.225595 +86.0151 2.973037 +87.0229 5.758849 +88.0308 22.107485 +89.0386 51.261864 +90.0339 2.237299 +90.0464 9.939568 +91.0543 10.003685 +92.0257 0.91623 +92.0494 0.147383 +95.0492 8.963387 +98.0151 4.953879 +99.0229 3.088027 +100.0307 4.307414 +101.0386 2.011494 +102.0338 1.801449 +102.0464 9.990472 +103.0417 0.740641 +103.0542 1.903258 +104.0493 0.200209 +105.0448 5.439366 +113.0386 35.14652 +114.0339 5.242048 +114.0464 33.46101 +115.0543 100 +116.0495 4.617824 +117.0333 0.999354 +117.0447 1.175581 +117.0573 0.966396 +118.0413 6.27241 +118.0524 0.583666 +119.0492 1.676439 +120.0445 0.527339 +125.0387 3.257815 +126.0464 77.941144 +127.0416 1.615906 +127.0542 8.642606 +128.0495 4.121331 +128.062 18.600234 +129.0447 6.039145 +130.0401 0.554321 +131.0489 0.246477 +132.057 14.154268 +133.0521 0.191699 +134.0603 0.646099 +135.0555 0.27695 +138.0338 0.610964 +139.0543 24.883731 +140.0495 24.379674 +141.0573 6.053383 +141.07 0.701145 +142.0526 3.140282 +142.0655 0.678903 +143.0604 2.26081 +145.0648 4.571406 +146.0601 1.108509 +151.0418 0.776863 +152.0496 1.071396 +153.0573 2.308179 +154.0651 2.707347 +155.0604 13.702568 +156.068 0.14934 +157.0521 0.598326 +164.0495 1.609211 +165.0574 1.399982 +166.0524 0.755047 +166.0651 1.847167 +167.0604 5.091035 +168.0682 9.307081 +169.0762 1.821599 +170.0599 1.322237 +179.0603 0.760247 +180.0555 0.728034 +180.0684 0.625222 +181.076 3.415521 +185.071 0.236371 +192.0682 4.07872 +193.0761 0.938929 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013491999993675563 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.9932 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9625 100 +78.9859 87.597224 +82.9461 25.760795 +91.0192 0.368439 +93.0349 0.29271 +105.0345 12.993017 +107.9414 0.227517 +119.0502 79.462301 +121.0295 66.806437 +123.0453 0.93604 +123.9988 0.365178 +130.0421 0.310594 +139.9939 2.85274 +141.0014 0.259672 +144.0455 0.956139 +145.0294 0.295016 +146.0248 0.320498 +149.0245 1.445064 +155.0172 3.206791 +168.9965 19.807088 +170.0044 0.281753 + +# SampleName = Varenicline +# InChI = InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 +# InChIKey = JQSHBVHOMNKWFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1182 +# NumPeaks = 112 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000011000000001000100100010001000001010110001000000100000001110010010000000011000101100101101011010011101000000000000000000000000000 +50.015 1.081244 +51.0229 0.856781 +52.0183 0.101266 +53.0022 0.151065 +53.0386 1.128201 +61.0072 0.101384 +62.0151 1.112586 +63.0229 4.947004 +64.018 0.133599 +64.0306 0.177316 +65.0386 6.959466 +66.0464 0.194353 +74.015 1.222798 +75.0229 2.312236 +76.0181 0.131323 +76.0307 2.099507 +77.0385 2.225433 +78.0339 0.142648 +78.0464 1.068997 +86.015 0.41732 +87.0229 0.609857 +88.0307 3.974146 +89.0386 17.395467 +90.0338 1.078636 +90.0464 8.980569 +91.0543 7.236364 +92.0256 0.778066 +92.0494 0.21097 +95.0492 3.074099 +98.0151 0.486783 +99.0229 0.920401 +100.0307 0.776944 +101.0385 0.674994 +102.0339 0.979271 +102.0464 3.41917 +103.0416 0.666303 +103.0542 1.598648 +104.0494 0.143066 +105.0448 1.956262 +113.0386 8.053845 +114.0465 27.989333 +115.0543 100 +116.0495 6.750169 +117.0335 1.279184 +117.0447 1.075348 +117.0573 0.937189 +117.0697 0.199724 +118.0413 5.698224 +119.0491 0.906186 +120.0444 0.472157 +125.0387 1.823491 +126.0464 65.089974 +127.0416 1.004273 +127.0542 5.134379 +128.0495 4.133587 +128.062 17.762176 +129.0447 3.535749 +129.0574 0.714946 +129.0697 0.800313 +130.0402 0.194281 +130.0651 0.835584 +131.0492 0.221779 +131.0603 0.163984 +132.057 13.039377 +133.0522 0.201643 +133.0647 0.50226 +134.0601 0.732705 +135.0552 0.379127 +138.0339 0.144206 +139.0543 11.895958 +140.0495 18.100607 +140.0618 2.852189 +141.0573 13.276068 +141.0697 4.562313 +142.0526 3.89233 +142.0651 1.225675 +143.0605 5.980865 +144.0569 0.116512 +145.0648 4.372761 +146.06 1.51439 +151.0418 0.146648 +152.0495 1.446335 +153.0573 5.393571 +154.0651 4.632508 +155.0604 13.032316 +156.0681 0.694027 +157.0523 0.623933 +157.0758 0.205397 +159.0804 0.14563 +161.0709 0.460455 +164.0495 0.360953 +165.0574 0.556863 +166.0526 0.457997 +166.0651 2.836416 +167.0604 6.628098 +167.0722 1.296381 +168.0682 31.400302 +169.076 7.012786 +170.0601 1.651519 +170.0839 0.200527 +171.0913 0.390745 +179.0605 1.250498 +180.056 0.7759 +180.0683 1.995371 +181.076 8.717913 +182.0718 0.212951 +182.0838 1.353869 +183.0916 0.158908 +185.0709 0.226222 +192.0682 3.560961 +193.0762 4.201345 +194.0837 0.176372 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03356400000598114 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1245 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +57.0345 100 +58.0298 34.519999 +59.0136 16.044666 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03636800005324403 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1061 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +51.023 1.223206 +53.0022 2.233764 +53.0386 19.987986 +53.9975 0.422308 +54.0339 1.735803 +55.0179 19.596295 +55.0543 1.584145 +56.0495 7.062214 +57.0335 15.630614 +58.0289 0.187871 +58.0652 0.398321 +59.0492 100 +60.0444 1.129569 +61.0285 3.829463 +65.0386 1.872224 +67.0543 4.381943 +67.9893 0.775198 +68.0495 2.809161 +69.0335 23.659517 +70.0287 0.939787 +70.0651 1.521923 +71.0128 5.723572 +71.0492 2.203555 +72.0444 0.885499 +73.0284 5.505756 +77.0386 0.944834 +79.0543 3.34288 +79.9801 24.642187 +80.0495 2.985454 +81.0336 36.348487 +82.0289 0.400585 +82.0652 1.434048 +83.0128 1.252654 +83.0491 0.992259 +84.0445 1.634648 +85.0285 8.932926 +87.0441 1.113313 +91.0543 1.272315 +93.07 0.727073 +94.0652 1.21472 +95.0492 15.742403 +96.0444 2.007128 +96.057 0.726432 +96.0809 0.253025 +97.0285 6.156471 +98.0238 0.333467 +98.0363 0.276427 +98.0601 0.72842 +99.0077 0.972852 +99.0441 2.109747 +101.0233 0.309084 +105.0447 1.645422 +108.0445 0.306489 +108.0573 0.258216 +109.0284 1.740844 +109.0648 0.295411 +112.0757 0.280492 +114.0552 0.36482 +123.0442 0.703128 +124.0521 0.317428 +124.0758 0.20298 +125.0597 0.283069 +127.0391 0.757435 +149.0601 0.238714 + +# SampleName = Triamterene +# InChI = InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) +# InChIKey = FNYLWPVRPXGIIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03064800003471646 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1149 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000010000000010000000000001111110001000000000000011010001100000000000011110000000010100010000101100101100001010011101000000000000000000000000000 +50.0151 4.140383 +51.023 4.029182 +52.0181 0.123935 +53.0386 9.371181 +53.9975 2.860032 +55.0179 0.622353 +55.0291 4.619432 +61.0073 0.163305 +62.0151 1.068192 +63.023 13.975017 +64.0182 0.692518 +65.0135 10.346073 +65.0386 1.706626 +66.0212 0.447323 +66.0464 1.975449 +67.0291 1.52734 +68.0243 1.939896 +75.0229 1.429591 +76.0181 0.696255 +76.0307 2.108612 +77.0386 17.492183 +78.0339 0.125537 +79.0542 7.97834 +80.0243 4.542794 +81.0336 1.14736 +82.04 0.411232 +87.0229 0.675343 +88.0182 1.833735 +88.0308 0.708202 +89.0386 100 +90.0087 3.336344 +90.0339 2.474004 +90.0465 2.640287 +91.0418 0.637041 +91.0542 1.094978 +92.0244 9.379588 +94.0414 0.67667 +95.0492 29.00153 +99.023 0.146363 +100.0182 0.485647 +101.0262 0.331437 +102.0339 1.323086 +103.0417 11.052563 +104.0495 55.137388 +105.0448 20.169358 +106.0652 0.157891 +112.0183 0.257481 +114.0339 18.782019 +115.0417 6.009767 +116.0495 22.382784 +117.0573 2.652256 +119.0363 0.107176 +120.0443 0.416812 +126.034 0.334284 +128.037 0.775595 +129.0448 1.775357 +130.0401 2.110621 +131.0605 2.125933 +132.0445 0.882732 +133.0523 0.747546 +134.0601 1.031887 +139.0291 1.729596 +140.037 0.329645 +141.0448 24.757383 +142.0526 6.935897 +143.0604 0.317001 +153.0447 0.149306 +154.04 0.410484 +156.0557 0.168391 +157.0397 0.280979 +159.0553 0.365063 +166.04 0.409004 +167.0478 0.472791 +168.0555 0.426517 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03356400000598114 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1245 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +57.0345 4.379636 +57.9934 0.321513 +58.0298 2.124864 +59.0138 1.865077 +70.0299 1.076251 +77.0395 0.336839 +82.0298 0.824636 +84.0454 16.086903 +85.0171 0.429597 +86.0611 0.251028 +90.0348 0.389638 +91.0553 0.782769 +96.0327 0.478063 +98.0246 0.336432 +100.0402 0.21694 +102.0348 1.371261 +104.0505 2.549382 +106.0661 0.250571 +110.0247 1.639263 +111.0199 5.764782 +112.0403 2.542722 +114.056 0.504254 +116.0505 1.369206 +118.0298 0.856094 +118.0662 0.599983 +120.0454 0.337114 +121.0294 0.272561 +130.0661 0.990508 +131.0377 0.286506 +132.0455 2.1934 +133.0657 0.409161 +134.0611 5.40405 +142.0507 0.404176 +146.0246 0.12824 +146.0613 0.272168 +148.0768 74.541722 +150.0561 0.296409 +156.0816 0.129379 +157.0771 0.104871 +158.0611 0.71088 +159.0562 0.414754 +161.0719 0.107967 +162.0559 0.105836 +171.0927 2.891195 +174.0924 1.834538 +175.0876 94.833025 +184.064 2.527717 +187.0875 0.422537 +190.0872 0.468209 +199.0876 15.107388 +201.0669 1.671227 +202.0747 7.482971 +207.1138 100 +217.0981 10.478719 +234.0647 0.147348 + +# SampleName = N-tert-Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3 +# InChIKey = ZWXQPERWRDHCMZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000010000000000000000001000000110100001010110000000000000000000000000000000 +53.0022 2.853514 +57.0699 100 +60.0808 26.205245 + +# SampleName = Dichlorophen +# InChI = InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 +# InChIKey = MDNWOSOZYLHTCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008920000027501374 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.9985 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +91.019 1.377484 +126.9956 100 + +# SampleName = Fentanyl +# InChI = InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 +# InChIKey = PJMPHNIQZUBGLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951599995843935 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.2274 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010000110000010000010100000000011101001100110010011001101011000101101101001111010111111000000000000000000000000000 +57.0333 0.203009 +77.0384 0.110955 +84.0808 0.186908 +105.0697 3.578938 +132.0806 0.303656 +134.0963 1.079713 +146.0963 0.648015 +150.0913 0.366268 +160.1118 0.290653 +186.1277 0.364967 +188.1432 100 +190.1224 0.474841 +216.1382 3.42819 +281.2011 2.045519 +337.2271 92.28657 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03356400000598114 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1245 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +57.0346 100 +58.0298 35.003407 +59.0138 15.591107 +84.0453 4.005248 + +# SampleName = Ethoprop +# InChI = InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 +# InChIKey = VJYFKVYYMZPMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015522000012424542 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0637 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000000000001000000100000000000001000100100101100100000101010100000001001000001110001010101100010000000000000000000000000000 +53.0022 1.214876 +53.9975 0.222147 +63.0263 0.200784 +64.9787 4.742762 +67.9893 0.358061 +77.0419 0.29205 +78.9402 2.538542 +94.9174 3.214121 +96.9509 40.110404 +102.9767 0.230651 +110.9665 1.013149 +112.928 6.041795 +114.9614 100 +128.977 1.15917 +130.9386 9.783155 +132.9718 0.509959 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038507999988723896 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0077 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +51.0228 0.273349 +63.0227 0.262943 +74.04 0.122574 +77.0381 0.44581 +78.0464 0.286889 +78.9848 0.734352 +82.9449 20.448861 +91.0541 0.435327 +102.0463 0.55638 +103.0542 13.791314 +104.062 4.769097 +105.0334 0.259797 +105.0699 0.287624 +107.0491 1.01223 +109.9559 3.4886 +115.0542 8.761658 +116.0495 0.9888 +116.062 0.265972 +117.0572 0.369226 +117.0699 0.282751 +118.0651 0.357044 +119.0493 0.396993 +121.0648 0.630288 +125.0399 0.141815 +127.0541 2.278895 +128.0621 34.823859 +129.0573 4.178911 +130.0651 82.269273 +131.0492 20.635795 +131.0729 55.881304 +132.0569 100 +133.0447 1.230909 +133.0646 0.505973 +134.0525 4.746248 +135.0605 0.199637 +140.0491 0.101279 +141.0572 0.791974 +142.0652 21.047021 +143.049 0.632974 +143.0606 0.108612 +143.073 0.394979 +144.0443 0.246638 +145.0648 8.403514 +146.06 0.12886 +150.0231 6.001944 +150.0714 0.30113 +151.0792 0.954626 +152.0494 0.337577 +152.087 0.608356 +155.0603 20.901307 +156.0574 0.114781 +157.0522 0.301626 +158.06 2.62124 +160.0757 0.86967 +162.0231 1.522989 +162.0914 0.397695 +163.0309 34.198286 +166.042 0.450813 +169.0521 0.569089 +170.06 97.680902 +171.0678 3.773604 +176.0259 0.314944 +177.034 6.154779 +178.0178 0.592963 +178.0418 2.432553 +183.0472 0.334244 +183.0688 0.239809 +188.0261 2.580273 +189.0103 0.76875 +189.0211 0.511078 +193.0316 0.247399 +196.9919 0.613489 +197.0505 0.946653 +205.0288 1.201722 +206.0368 58.527651 +208.0427 0.134623 +210.0584 7.537874 +213.0377 0.1358 +230.0646 3.216712 +241.0056 9.411324 +285.0218 0.466637 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +50.0151 2.524053 +51.0229 1.67842 +53.0386 13.712684 +55.0179 0.89619 +65.0022 0.165628 +65.0386 1.932023 +68.9971 0.184959 +77.0385 38.106221 +81.0335 1.692195 +92.0256 0.16494 +93.0336 2.05937 +94.0413 1.233403 +95.0492 47.471806 +98.9842 1.156189 +103.0543 0.179396 +105.0448 29.99335 +106.0418 0.203975 +109.0649 0.272373 +111.0441 0.592141 +115.0542 0.232502 +121.0285 0.848267 +127.0544 0.1732 +128.0622 0.513169 +129.0102 0.255367 +138.9944 1.991856 +140.0024 0.598058 +141.07 1.397855 +142.0778 0.262199 +143.0857 0.264778 +145.0648 0.360338 +151.0543 4.127529 +152.0621 100 +153.0699 43.19997 +154.0777 0.220868 +155.0497 0.144284 +155.0605 0.763092 +157.005 1.687652 +159.0357 0.212839 +168.0571 34.106522 +169.0649 7.747793 +170.0727 1.294266 +171.0805 1.730538 +175.0156 5.712185 +179.0605 4.13318 +181.0757 0.366649 +187.0308 5.656824 +202.0778 2.825101 +203.0855 0.490647 +205.0418 0.311857 +214.0782 0.159934 +215.0258 25.660836 +216.0335 0.59975 +226.0778 1.142263 +227.0857 5.345054 +228.0935 19.729716 +229.1013 1.384525 +233.0364 42.218289 +244.0886 1.124288 +247.0521 0.957191 +250.0391 0.193043 +251.047 28.64665 +273.0463 0.262476 +291.0569 0.663501 +309.0679 0.27959 +327.0784 1.11572 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025059999984478054 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0121 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +82.9453 0.36952 +127.9663 0.230157 +146.0602 0.113084 +169.0318 0.117083 +198.0579 0.385396 +199.0421 0.369048 +211.0424 1.184011 +229.0054 1.145748 +241.0057 12.199059 +307.991 100 +319.9909 2.081671 +326.0015 0.983714 +338.0015 72.502675 +340.0168 0.291118 + +# SampleName = Diaveridine +# InChI = InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) +# InChIKey = LDBTVAXGKYIFHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1346 +# NumPeaks = 176 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110000011110001100010100010000111100111110011111111111000000000000000000000000000 +50.0151 3.295624 +51.0229 3.924019 +52.0182 12.929683 +53.0135 1.952535 +53.0261 0.497066 +53.0386 9.653821 +54.0339 82.85841 +55.0178 2.480809 +55.0291 0.960772 +55.0416 2.547163 +56.0369 1.437377 +56.0495 0.217513 +60.0556 0.611942 +61.0072 0.148252 +62.0151 0.170588 +63.0229 4.066442 +64.0181 0.233618 +64.0307 0.149616 +65.0386 7.061043 +66.0212 0.726781 +66.0339 0.29577 +66.0465 0.62705 +67.0291 2.453695 +67.0417 0.562808 +67.0542 0.771223 +68.0243 2.044951 +68.0369 13.792884 +69.0322 0.286916 +69.0447 4.13473 +70.04 1.981514 +70.0526 0.494368 +75.0229 4.240249 +76.0307 0.578261 +77.0385 20.010925 +78.0337 1.282739 +78.0464 4.267915 +79.029 15.424005 +79.0542 11.304519 +80.0369 1.731489 +80.0493 1.311357 +80.062 0.560814 +81.0447 100 +82.0399 1.08667 +82.0525 1.731839 +83.0478 4.961641 +87.0229 0.546794 +88.0182 0.543213 +88.0308 0.310555 +89.0386 23.212006 +90.0339 1.882155 +90.0464 2.888801 +91.0416 0.945359 +91.0542 13.930508 +92.0494 1.363372 +93.0335 0.243301 +93.0448 0.738843 +93.0573 0.935643 +94.04 0.770037 +95.0492 28.176048 +96.0444 1.146938 +96.0556 4.438126 +97.0635 0.874575 +98.0349 0.875795 +101.0386 2.856329 +102.034 1.013319 +102.0464 5.09164 +103.0542 27.346802 +104.0494 7.690374 +105.0335 8.836139 +105.0447 21.924452 +106.0399 8.117653 +106.0526 1.279117 +106.0651 2.587819 +107.0492 18.827734 +108.0555 0.50849 +109.0509 7.857634 +110.0587 2.988661 +111.0666 1.057201 +113.0386 4.330035 +114.0339 3.717915 +114.0463 0.588566 +115.0417 0.751771 +115.0542 3.715449 +116.0495 13.195749 +117.0448 1.453263 +117.0573 5.860002 +118.0405 0.694545 +118.0526 2.268423 +118.0651 6.48502 +119.0492 3.071452 +119.0605 1.005989 +120.0446 1.278088 +120.0557 1.002119 +121.0396 0.607321 +123.0665 10.762612 +124.0744 2.515701 +126.0342 0.248868 +127.0417 2.195865 +128.0495 17.691476 +129.0336 0.623219 +129.0447 11.125272 +129.0574 0.902957 +130.04 2.118872 +130.0526 0.95543 +130.0651 8.240902 +131.0492 9.950275 +131.0603 3.894461 +132.0445 1.219345 +132.0682 0.775707 +133.0285 1.724311 +133.0523 1.55506 +133.0633 0.6162 +133.0758 0.673167 +134.06 2.203471 +134.0714 0.194337 +135.0439 2.279601 +135.0553 0.816854 +135.0662 0.952074 +136.0503 1.07401 +140.0494 6.6185 +141.0449 0.975694 +141.0571 0.733994 +142.0526 3.003871 +143.0604 4.809881 +144.0446 0.82441 +144.0557 2.049961 +144.0681 0.630579 +145.0521 0.283301 +145.076 2.526912 +146.0601 4.647205 +147.0554 0.293595 +147.0665 2.395823 +148.0394 0.180726 +148.0746 0.604397 +151.039 4.777985 +153.0448 2.246569 +154.04 1.314914 +154.0527 0.602109 +155.0478 0.240071 +155.0603 3.305502 +156.0445 3.815851 +156.0551 0.927327 +157.0521 0.559922 +157.0636 0.917724 +157.0758 0.172004 +158.0475 0.509897 +158.0602 0.311238 +158.0711 0.79215 +159.0553 0.714555 +159.0664 0.989044 +160.0744 0.531431 +160.0869 0.213463 +161.0822 1.755057 +166.0524 0.199263 +168.0556 0.539538 +169.0638 0.213617 +170.0713 2.734331 +171.0553 2.633898 +171.0666 0.837927 +171.0788 0.204638 +172.0743 2.681128 +173.0711 0.226625 +173.0821 1.253559 +175.0393 0.197095 +180.0556 0.164673 +181.0633 0.279984 +182.0715 0.293137 +184.0744 0.309313 +185.0822 3.204241 +186.0661 0.247945 +186.0899 0.60272 +187.098 1.205474 +188.0822 0.225734 +197.0819 0.25998 +198.0664 0.31168 +213.077 0.972641 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03636800005324403 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1061 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +55.0179 0.235271 +57.0334 0.90781 +59.0491 5.105427 +69.0334 0.383383 +71.0127 0.142893 +79.0542 0.203407 +81.0334 0.296336 +84.0444 0.153175 +85.0283 0.569272 +95.0491 0.857583 +96.0443 0.25416 +97.0285 0.603074 +97.0647 0.165684 +98.0601 0.160408 +99.0077 0.152065 +99.0441 1.721122 +101.0597 0.598152 +103.0391 0.456065 +107.0492 1.071499 +109.0285 0.639736 +113.0597 1.028844 +121.0649 0.219563 +124.0758 2.847695 +125.0598 1.527976 +126.0549 0.92712 +127.0391 13.314527 +137.0598 0.219099 +138.022 0.542704 +139.0754 0.25871 +140.0012 1.080476 +143.0704 0.518127 +144.0656 0.499234 +145.0496 0.443534 +149.0598 1.077946 +157.0861 0.250743 +164.0011 0.261638 +166.0864 0.210664 +167.0704 10.864425 +176.0012 0.488709 +178.017 0.877577 +184.0969 51.011361 +185.081 15.246803 +188.0012 0.363308 +188.9853 1.17789 +204.0327 1.525189 +206.012 5.53795 +206.9963 0.28834 +222.0427 0.158982 +224.0225 16.918793 +246.0433 0.491971 +264.0538 100 +282.0644 5.320621 +322.0958 1.958409 + +# SampleName = Zopiclone +# InChI = InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 +# InChIKey = GBBSUAFBMRNDJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04208399997196466 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1123 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000010010000000001010110010111010011011110110101110011100111101111011111000111111000111111101001111111111111000000000000000000000000000 +84.0683 0.105468 +97.0761 0.116323 +98.0839 1.294886 +99.0917 2.074221 +111.9949 0.799126 +143.0816 1.582134 +174.0661 0.111162 +217.0277 5.697823 +217.1085 1.231941 +245.0226 100 +247.0381 1.718438 +263.0332 9.76497 +277.0487 1.082945 +345.1227 0.813481 + +# SampleName = Ethoprop +# InChI = InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 +# InChIKey = VJYFKVYYMZPMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015522000012424542 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0637 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000000000001000000100000000000001000100100101100100000101010100000001001000001110001010101100010000000000000000000000000000 +53.0023 1.882667 +53.9975 0.7283 +54.0101 0.155714 +62.9453 4.820557 +64.9788 100 +67.9893 0.515394 +78.9402 26.708425 +79.948 1.477214 +80.9559 0.125266 +94.9174 31.852168 +96.9509 12.039914 +112.9279 0.641802 +114.9614 31.52566 +128.9771 0.236936 + +# SampleName = Diaveridine +# InChI = InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) +# InChIKey = LDBTVAXGKYIFHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1346 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110000011110001100010100010000111100111110011111111111000000000000000000000000000 +54.0338 0.36197 +81.0447 11.110743 +106.0398 0.466392 +107.0491 0.678495 +110.0586 1.135859 +111.0666 0.43208 +123.0665 54.10659 +124.0744 0.388265 +135.044 0.475642 +151.0754 1.038739 +158.0597 0.101672 +161.082 0.10182 +171.0678 0.645121 +173.0822 0.264825 +175.0752 0.100836 +187.0627 0.111455 +187.0978 0.870199 +188.1057 0.976973 +199.0983 0.183169 +200.0821 0.321893 +200.1054 0.953193 +202.086 0.548871 +203.0822 0.102664 +203.0925 1.138242 +212.082 0.101933 +215.0928 1.32541 +216.1006 5.0435 +217.1085 16.006935 +227.0928 0.118923 +228.0772 0.498989 +229.0844 0.108393 +229.1084 0.816784 +230.1167 0.104387 +231.0877 1.654488 +232.096 0.233651 +243.0877 0.920778 +245.1033 100 +246.1111 3.209091 +261.1346 4.687241 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +50.0152 27.336138 +51.023 18.804705 +53.0386 12.943328 +55.0179 0.81097 +56.9888 0.441438 +63.023 0.281958 +65.0022 2.468227 +65.0386 5.027471 +66.01 0.47773 +66.0464 0.370352 +67.0543 0.378873 +68.9971 0.118963 +74.0151 0.484772 +75.0229 1.356903 +76.0307 0.343328 +77.0386 47.771244 +78.0464 1.477494 +81.0335 1.517301 +89.0385 0.108161 +90.0466 0.108053 +91.0543 0.367745 +92.0257 2.211502 +94.0414 1.528693 +95.0492 40.013524 +98.9842 1.55722 +99.023 0.272996 +101.0153 0.267208 +101.0387 0.369357 +102.0464 2.835203 +103.0542 0.450037 +105.0448 27.625669 +106.0419 0.264151 +107.0046 0.213231 +109.065 0.116627 +114.0465 0.36085 +115.0543 5.229338 +118.0413 0.224013 +119.0493 0.245672 +125.0386 1.560988 +126.0465 7.795337 +127.0543 3.745928 +128.0621 0.736241 +129.0448 0.872905 +133.0202 2.449085 +138.9946 0.902714 +139.0543 17.011526 +140.0621 2.666342 +141.0699 1.462852 +143.0494 0.207434 +145.0648 1.387319 +149.0387 0.259208 +150.0465 11.359722 +151.0543 9.892529 +152.0621 100 +153.0701 0.215453 +155.0604 3.689995 +157.0054 0.107411 +157.0203 0.575164 +159.0359 0.254749 +168.0571 20.45654 +169.0649 19.049279 +175.0155 0.219603 +179.0605 8.248837 +183.0805 0.271033 +186.0232 0.624143 +187.0309 0.297274 +189.0699 0.323836 +200.0623 0.845316 +201.0698 1.000657 +202.0778 2.598928 +205.0649 0.229546 +213.0701 0.532856 +215.0858 0.403765 +219.0804 0.252758 +224.0622 0.275708 +225.0701 0.465153 +226.0779 12.520127 +227.086 0.473493 +228.0933 0.105533 +243.0809 0.270344 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049496000002591245 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0574 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +65.0146 0.202384 +65.9986 8.464648 +66.0099 1.21992 +67.0176 0.235606 +67.0302 2.770514 +68.0142 0.333317 +69.0095 0.671196 +79.0177 14.28708 +80.0254 0.467456 +85.0409 0.1694 +92.0255 1.742953 +94.0411 29.433968 +95.0251 0.245294 +107.0125 2.737917 +109.0282 1.041905 +120.0204 1.488642 +121.0283 1.914254 +122.0361 74.409105 +123.0075 0.59462 +123.0396 0.28502 +124.0152 0.670266 +135.0076 21.722937 +135.0314 14.508146 +136.0391 4.572213 +140.0466 0.977728 +164.0342 100 +165.0309 0.131443 +179.0576 22.329163 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049496000002591245 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0574 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +50.0036 2.721942 +55.0302 15.853686 +64.0068 5.65088 +65.0146 23.119315 +65.9986 100 +67.0302 11.251589 +68.0143 0.240573 +69.0095 2.085655 +79.0177 10.903135 +80.0255 0.201249 +82.0173 0.321086 +92.0255 11.525698 +93.0096 0.823552 +94.0411 3.022081 +107.0126 0.374744 +108.0204 3.006113 +120.0203 0.266868 +126.0311 0.793419 +135.0313 2.873362 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03636800005324403 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1061 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +50.0151 1.266561 +51.023 9.750247 +53.0022 10.011612 +53.0386 29.101378 +53.9975 3.340188 +54.0339 1.390315 +55.0179 14.571596 +56.0496 5.900966 +57.0335 6.643339 +59.0492 66.720356 +65.0386 3.035124 +67.0542 1.541598 +67.9893 1.367181 +68.0494 2.78713 +69.0335 11.528179 +71.0128 4.766245 +77.0385 1.275155 +79.9801 100 +81.0335 7.500375 +85.0285 2.698724 +91.0543 0.822266 +95.0492 4.294443 +97.9905 0.667894 +105.0449 1.38666 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038507999988723896 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0077 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +50.015 0.291337 +51.0229 0.327919 +53.0386 0.621372 +55.0178 0.112808 +60.0244 0.111523 +62.0149 0.171778 +65.0385 0.236075 +77.0383 0.990444 +78.0464 2.582154 +78.9848 0.979635 +79.0541 0.240297 +82.945 42.881658 +89.0385 0.468757 +90.0464 0.554993 +91.0543 2.445584 +92.0621 0.37209 +95.0491 2.461606 +102.0464 2.527588 +103.0542 83.068039 +104.0496 0.434241 +104.062 6.776799 +105.0334 0.886815 +105.0447 1.759437 +105.07 0.354658 +107.049 1.505325 +109.9559 0.865178 +114.0462 0.421009 +115.0542 38.08753 +116.0494 2.40269 +116.0618 0.36445 +117.0573 1.53137 +117.0699 0.327699 +118.0413 0.274024 +118.0651 1.738783 +119.0493 0.191639 +121.0649 0.359235 +125.0393 0.248992 +126.0464 0.818347 +127.0542 4.715617 +128.0621 37.262743 +129.0573 2.247867 +130.0651 100 +131.0491 36.79997 +131.0729 15.335164 +132.0569 15.097885 +133.0447 6.175121 +134.0525 1.947382 +134.06 1.23251 +135.0605 0.110096 +140.0494 1.897417 +141.0101 0.101948 +141.0573 1.138167 +142.0652 16.618763 +143.049 0.588738 +143.0605 0.493775 +143.0729 1.48144 +144.0443 0.242675 +145.0648 6.470655 +146.0599 0.352676 +149.0154 0.264001 +150.0231 0.618292 +150.0712 0.228793 +151.0793 0.53435 +152.0496 0.756213 +153.0574 1.372402 +155.0604 18.082014 +158.06 0.3795 +160.0757 0.289899 +161.047 0.278829 +162.023 0.95876 +163.0309 1.436364 +163.0628 0.503109 +170.0601 18.80873 +171.0677 0.719457 +177.0338 0.324377 +178.0419 0.423764 +179.0254 0.171233 +180.0558 0.364764 +183.0688 0.300501 +188.0261 1.516555 +189.0213 0.706687 +197.0505 0.252761 +206.0366 0.430748 + +# SampleName = Fentanyl +# InChI = InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 +# InChIKey = PJMPHNIQZUBGLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951599995843935 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.2274 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010000110000010000010100000000011101001100110010011001101011000101101101001111010111111000000000000000000000000000 +50.0151 12.966668 +51.023 19.51102 +53.0386 34.46447 +54.0339 0.122851 +55.0178 1.820645 +55.0542 2.210133 +56.0495 1.314508 +57.0335 0.385293 +63.0229 0.221094 +65.0022 1.007383 +65.0386 3.532122 +66.0464 0.207236 +67.0418 0.113968 +67.0542 0.528784 +68.9971 0.198368 +70.0653 0.122196 +74.0149 0.128014 +77.0385 61.37334 +78.0464 1.826784 +79.0542 87.128911 +81.0335 4.21449 +81.0696 0.221712 +82.0652 0.196877 +84.0808 0.132359 +89.0385 1.056041 +90.0464 0.978041 +91.0542 5.238758 +93.0573 0.408173 +94.0413 1.442571 +94.0651 0.953033 +95.0491 100 +96.0808 0.140671 +102.0463 2.094821 +103.0542 63.151474 +104.0494 0.154344 +104.062 0.955422 +105.0447 72.987011 +105.0699 25.829045 +106.0416 0.532725 +109.0646 0.479568 +115.0542 2.412472 +116.062 0.112174 +117.0572 3.138041 +117.0698 0.482902 +118.065 0.616999 +128.0619 0.459311 +130.0651 2.07874 +131.0727 0.156343 + +# SampleName = Mirtazapine +# InChI = InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 +# InChIKey = RONZAEMNMFQXRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026392000052055664 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1652 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000001000010110001000001100110101110010011000001011000101101101001011010111101000000000000000000000000000 +56.0493 0.119232 +58.065 0.456431 +70.065 1.238452 +72.0807 58.236541 +85.0759 0.174173 +91.0542 0.11763 +92.0494 0.10296 +105.0697 0.124104 +107.0602 0.340841 +110.0599 0.47918 +115.0539 0.480352 +133.0758 0.326109 +144.0805 0.30961 +146.0962 0.120044 +170.0957 0.164139 +180.0805 0.604041 +182.0963 0.81856 +192.0807 0.236295 +194.0835 0.615579 +195.0915 100 +207.0915 0.322318 +209.1071 15.999117 +218.0963 0.334704 +219.0915 0.1342 +220.0987 0.219448 +221.107 0.125383 +223.1227 2.935687 +233.1071 0.155305 +235.1227 3.62397 +237.1386 0.285596 +264.1492 1.594069 +266.1649 13.528231 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038507999988723896 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0077 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.0227 0.106275 +77.0384 0.142326 +78.9848 0.164619 +82.9449 3.140403 +102.0463 0.133134 +103.054 0.828938 +104.062 0.497176 +107.0491 0.172555 +109.9559 0.770562 +115.0541 1.084454 +127.0538 0.318288 +128.062 3.65542 +129.0573 1.54421 +129.0698 0.178691 +130.0651 12.648835 +131.0491 2.38011 +131.073 13.042462 +132.0569 53.288646 +133.0648 0.478766 +134.0526 1.746159 +141.0572 0.186662 +142.0651 2.633751 +145.0648 0.933399 +150.0231 1.582824 +151.079 0.152092 +152.087 0.123016 +155.0603 2.190965 +157.0521 0.168687 +158.06 1.296364 +162.023 0.681507 +163.0309 13.31409 +166.042 0.250101 +169.0523 0.297679 +170.06 43.51656 +171.0679 0.804308 +176.026 0.203344 +177.034 4.081659 +178.0179 0.456912 +178.0417 0.996175 +188.0259 0.120373 +189.0099 0.14767 +193.0316 0.217566 +196.9919 0.32281 +205.0291 1.782816 +206.0367 100 +210.0583 12.818775 +213.0381 0.300289 +220.0425 0.135935 +226.0425 0.194171 +230.0646 5.971214 +238.053 0.243694 +241.0055 66.795094 +284.0144 0.811293 +285.022 0.410529 +319.9906 0.345206 + +# SampleName = Albendazole Sulfone +# InChI = InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = CLSJYOLYMZNKJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.049039999964861636 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0711 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000001010100111100110100000101011101010000100001001100011001100010101101111111111000111101111110101011111101011111111111000000000000000000000000000 +64.0067 0.413957 +65.0145 2.842414 +65.9985 2.184285 +68.0016 0.825915 +78.0224 0.145998 +79.0063 0.122446 +87.0114 0.322216 +89.0145 0.899397 +89.9985 0.161833 +90.0223 2.664341 +91.0063 0.496612 +92.0254 2.587818 +93.0093 0.71572 +93.0218 0.131365 +95.025 5.369675 +102.0223 1.664941 +103.0175 0.34758 +105.0332 0.789605 +106.0172 17.458347 +108.0204 0.105979 +114.0224 0.461194 +115.0302 11.46456 +116.0254 0.112058 +118.0174 0.453015 +119.0252 0.158985 +120.0091 1.121946 +129.0333 33.94386 +130.0172 0.112415 +132.0203 1.944791 +133.0282 51.077902 +134.0123 0.669556 +136.0151 2.241129 +144.0203 0.251401 +145.0281 2.9711 +146.036 0.112982 +147.02 0.439823 +148.0152 0.286836 +149.023 9.393285 +156.0205 0.885286 +157.0281 100 +158.0359 9.23403 +160.0152 20.747878 +161.0231 0.45601 +164.0105 0.105127 +173.023 11.459728 +174.0306 0.132008 +188.0102 0.689388 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038507999988723896 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0077 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +50.015 0.698678 +51.0228 0.51942 +53.0386 5.426814 +55.0178 0.512586 +60.0244 0.458621 +63.0228 0.831835 +65.0386 1.645327 +66.0464 0.29069 +75.0228 0.596444 +76.0306 0.377975 +77.0385 4.663892 +78.0464 5.64395 +79.0542 1.007056 +81.0335 0.863505 +82.9449 50.919764 +88.0307 0.302809 +89.0386 3.935412 +90.0464 0.87746 +91.0542 5.995432 +92.062 0.101729 +94.0413 0.20855 +95.0491 18.838157 +99.0228 0.159553 +101.0385 0.244497 +102.0464 5.973899 +103.0542 100 +104.0494 1.305564 +104.062 2.036645 +105.0447 13.881629 +106.065 0.254558 +107.0292 0.268154 +107.0491 1.021768 +113.0385 0.60328 +114.0464 1.13472 +115.0542 38.731177 +116.0494 2.745138 +116.0619 0.405799 +117.0573 2.363344 +118.0412 0.348311 +118.065 1.179128 +119.0493 0.348598 +119.0731 0.160518 +125.0386 0.831319 +126.0464 3.145207 +127.0542 4.578911 +128.0496 1.211607 +128.062 22.850032 +129.0447 1.136994 +129.0573 0.637312 +130.0651 65.824286 +131.0491 15.667765 +131.0729 1.153846 +132.057 1.475233 +133.0448 7.706245 +134.0525 0.16308 +134.06 0.777563 +140.0494 2.970834 +141.0574 0.421314 +142.0652 2.115063 +143.049 0.322285 +143.0729 0.603877 +145.0648 2.052442 +146.0599 0.41621 +149.0153 0.255791 +152.0495 0.732655 +153.0573 1.26152 +155.0603 5.330861 +162.0229 0.242502 +170.06 3.794034 +180.0559 0.162277 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038507999988723896 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0077 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +82.945 0.392698 +103.0541 0.214836 +130.0651 0.363041 +210.058 0.116464 +230.0644 0.304638 +239.9978 0.649987 +241.0055 75.012325 +261.0112 0.141779 +319.991 4.462123 +339.997 100 +358.0078 0.726003 + +# SampleName = Dichlorophen +# InChI = InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 +# InChIKey = MDNWOSOZYLHTCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008920000027501374 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.9985 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +126.9956 100 +231.0217 0.410678 +248.9881 0.123968 +266.9985 4.415944 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +50.0152 100 +51.023 85.229871 +52.0182 0.209889 +52.0308 0.556913 +53.0022 2.249618 +53.0386 13.075612 +55.0179 0.928464 +56.9888 0.846583 +62.0152 0.500946 +63.0229 1.753819 +64.0308 0.643126 +65.0022 8.438595 +65.0386 6.607888 +66.0101 1.274323 +66.0465 1.224292 +67.0542 0.297221 +68.9889 0.285534 +74.0151 5.017675 +75.0229 8.248126 +76.0308 5.155386 +77.0386 47.165753 +78.0464 7.658867 +81.0335 1.765906 +86.0151 0.584244 +87.023 1.308029 +88.0308 0.887956 +89.0386 2.865365 +90.0466 0.856954 +91.018 0.154029 +91.0542 1.026793 +92.0258 3.165704 +94.0414 1.749318 +95.0492 38.183404 +98.0151 2.074346 +98.9842 2.665748 +99.0231 2.660849 +100.0308 1.51921 +101.0152 0.181064 +101.0387 1.037861 +102.0465 17.725892 +103.0544 0.29105 +105.0448 27.403004 +106.0418 0.158008 +107.0046 1.59364 +109.0651 0.18843 +110.0152 0.221223 +113.0386 1.745463 +114.0465 1.679767 +115.0543 9.42614 +118.0413 0.644596 +119.0492 0.535521 +123.0227 0.188139 +124.0309 0.200433 +125.0387 4.71922 +126.0465 39.983344 +127.0543 2.878692 +128.0623 1.001057 +129.0447 2.391348 +132.0572 0.563304 +133.0203 2.09082 +139.0544 45.048799 +140.0622 1.368212 +141.0701 0.777903 +142.0414 0.17845 +143.0494 0.152389 +145.065 1.093996 +149.0387 1.177381 +150.0466 40.944719 +151.0544 18.530521 +152.0622 68.348648 +153.0448 0.279426 +155.0496 0.254927 +155.0605 2.773595 +157.0203 1.507992 +167.0491 0.237198 +168.0571 4.97045 +169.065 42.177839 +174.0463 0.154608 +176.0622 0.659069 +179.0606 15.10822 +183.0808 0.606291 +185.0601 0.234976 +187.0544 0.579845 +189.07 0.28133 +199.0542 0.137531 +200.0623 4.147047 +201.0697 0.571252 +202.078 0.81818 +205.0652 0.19667 +213.0696 0.480731 +219.08 0.136663 +224.0623 5.208446 +225.0702 2.568462 +226.0779 8.032071 +229.0654 0.935061 +243.081 1.501232 +257.0593 0.207994 + +# SampleName = Triamterene +# InChI = InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) +# InChIKey = FNYLWPVRPXGIIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03064800003471646 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1149 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000010000000010000000000001111110001000000000000011010001100000000000011110000000010100010000101100101100001010011101000000000000000000000000000 +51.0228 0.107852 +55.0291 0.527412 +67.0291 0.738426 +68.0243 0.101144 +77.0383 0.681776 +80.0243 0.482706 +82.04 1.666446 +89.0383 0.40359 +92.0244 6.178531 +95.0492 0.613764 +103.0416 0.236019 +104.0495 63.087212 +105.0448 0.255229 +107.0353 1.374826 +116.0495 9.07221 +117.0573 0.320001 +128.0368 0.195753 +129.0449 0.687299 +131.0605 1.520118 +133.0761 0.209243 +134.0462 1.8367 +134.0601 0.473953 +141.0448 6.427194 +142.0527 2.171731 +143.0605 25.228115 +144.0557 0.101764 +153.0449 0.584484 +158.0715 0.870615 +161.0711 1.105756 +166.0401 0.382764 +168.0558 35.253222 +169.0633 0.370888 +170.0713 0.621053 +171.0555 0.259489 +183.0667 6.50309 +184.0743 0.193562 +185.0823 5.604956 +186.0663 2.045037 +193.0511 2.868539 +195.0667 40.519321 +210.0776 18.934773 +212.0932 11.466838 +213.0772 3.473375 +220.062 5.738304 +227.1042 4.140863 +235.073 0.258489 +236.0806 0.192611 +237.0885 100 +238.0724 0.783362 +239.0913 0.292926 +252.0994 0.462608 +254.1151 20.635621 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +217.1335 0.447312 +394.166 4.061572 +494.2661 100 + +# SampleName = N-tert-Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3 +# InChIKey = ZWXQPERWRDHCMZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000010000000000000000001000000110100001010110000000000000000000000000000000 +53.0022 10.241024 +53.9974 3.434323 +57.0699 100 +60.0808 10.439659 + +# SampleName = Dichlorophen +# InChI = InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 +# InChIKey = MDNWOSOZYLHTCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008920000027501374 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.9985 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +65.0033 100 +91.0188 40.836274 +126.9956 36.792495 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +51.0228 0.141834 +77.0382 0.715846 +93.0101 1.699246 +95.0492 0.375803 +104.0495 2.870827 +105.0336 2.102525 +110.9662 0.129754 +120.0446 0.850417 +124.9822 12.216576 +132.0445 100 +135.0442 1.450369 +135.9973 0.141519 +137.0059 0.182848 +142.9928 79.153687 +144.9974 0.127327 +148.0217 2.804458 +150.0552 12.7811 +154.0088 0.832167 +157.0085 1.251165 +160.0507 55.768908 +167.0163 20.97502 +170.97 25.247024 +182.9935 7.879957 +260.9807 62.529662 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018435999976418316 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.139 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +50.0151 2.580718 +51.0229 4.866335 +53.0021 3.18541 +53.9974 0.765187 +56.0494 0.21236 +58.0287 0.138209 +59.0365 5.794454 +61.0072 0.575112 +62.015 3.051933 +63.0228 12.106549 +65.0385 100 +67.989 0.930024 +74.0599 1.687861 +77.0384 0.140147 +89.0384 1.204322 +91.0541 47.27303 +95.0491 0.248931 +115.0541 0.199726 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03636800005324403 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1061 +# NumPeaks = 102 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +53.0022 1.078522 +53.0386 6.023085 +54.0339 0.656377 +55.0179 17.264415 +55.0543 2.067888 +56.0495 4.83899 +57.0335 17.834968 +57.07 1.38236 +58.0288 0.21436 +58.0651 0.540265 +59.0492 100 +60.0444 1.682514 +61.0284 5.271576 +65.0386 0.22282 +67.0543 2.394607 +68.0495 2.982959 +69.0335 20.470338 +70.0287 1.380334 +70.0651 2.365872 +71.0128 6.651161 +71.0491 4.294638 +72.0444 1.77456 +73.0284 7.606098 +74.0601 0.246607 +75.0441 0.2062 +77.0386 0.316237 +79.0542 6.033058 +79.9801 7.076325 +80.0495 4.335287 +81.0335 41.43828 +82.0288 1.327658 +82.0652 1.585945 +83.0128 2.488844 +83.0491 4.047046 +84.0444 5.786707 +84.0808 0.33894 +85.0284 13.627124 +86.0601 0.576778 +87.0078 1.083517 +87.044 1.35616 +91.0543 0.812919 +93.0699 0.928073 +94.0653 1.987916 +95.0492 16.824499 +96.0444 3.764002 +96.057 0.270298 +96.0809 1.420897 +97.0285 17.517924 +97.0649 2.418617 +97.9907 0.860613 +98.0237 2.921888 +98.0601 3.076124 +99.0077 10.664827 +99.0441 9.7353 +100.0394 0.528045 +101.0234 3.78342 +101.0597 0.560924 +102.055 0.195753 +103.0391 0.614864 +105.0448 0.512128 +106.0652 0.2964 +107.0492 1.243788 +108.0445 1.464355 +108.057 0.316736 +109.0285 9.22734 +109.0648 1.209743 +110.06 0.163902 +111.0441 0.139452 +111.0679 0.944639 +112.0394 1.347379 +112.0757 3.742007 +113.0597 1.983271 +114.055 3.081518 +115.0391 0.289287 +121.0649 1.670255 +121.9908 1.007269 +123.0441 3.292147 +124.0519 1.235716 +124.0758 2.752182 +125.0236 0.16275 +125.0598 2.78288 +126.055 4.171864 +127.0391 10.945378 +130.0501 0.193224 +130.98 0.811325 +136.0756 0.148948 +137.0598 0.803193 +138.0913 0.1677 +140.0011 0.276087 +143.0701 0.225357 +144.0656 0.556857 +145.0493 0.171311 +148.9904 2.453481 +149.0598 2.415648 +164.0014 1.040976 +164.9852 2.023519 +167.0704 2.360422 +176.0013 0.290609 +179.9958 0.216522 +184.0969 1.403159 +185.0808 0.17776 +188.9853 2.728558 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025059999984478054 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0121 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +51.0228 0.270066 +63.0227 0.138951 +63.9949 1.398813 +65.0385 0.121925 +77.0385 0.321727 +78.0464 0.151112 +78.9848 4.62357 +79.0542 0.316334 +82.945 59.193757 +90.0465 0.110674 +91.0543 17.43914 +92.062 2.014426 +93.0699 0.330064 +95.0492 0.345892 +102.0464 5.302771 +103.0543 9.848031 +104.0494 0.163164 +104.0621 1.394265 +105.0335 0.474293 +105.07 2.606013 +107.0492 4.955977 +109.0107 0.281114 +109.956 1.562255 +115.0543 9.927296 +116.0495 0.13245 +116.0622 0.299727 +117.0573 1.880851 +117.07 0.967876 +118.0652 62.346164 +119.0493 7.221229 +119.073 91.156667 +120.057 53.445674 +120.0808 14.565647 +121.0649 0.375989 +123.0263 0.150688 +127.9665 1.275546 +128.0495 2.713215 +128.0621 4.535003 +129.0573 1.643925 +130.0652 13.726323 +131.0492 4.962752 +131.073 6.673696 +132.057 17.508076 +133.0649 0.589394 +134.0601 2.549169 +134.0963 0.803134 +135.0263 0.146544 +135.0442 0.118686 +137.0153 0.260385 +138.0231 3.68302 +139.9666 0.100936 +141.0572 0.125343 +142.0653 2.565562 +145.0524 0.2685 +145.0649 0.838033 +146.0601 30.571975 +149.0153 0.16093 +150.0231 6.237526 +151.0213 0.300122 +151.031 2.170135 +151.0628 0.86182 +155.0258 2.749814 +155.0604 2.52618 +157.0522 0.147582 +158.0601 4.890522 +159.0677 0.147797 +160.0756 0.121635 +161.0473 0.499026 +162.0232 0.379348 +163.031 4.182432 +164.0263 0.41641 +165.0102 0.773942 +165.0343 0.409197 +166.0419 0.570898 +167.0261 0.399229 +170.0601 11.613474 +171.0681 0.425208 +176.0262 1.291915 +177.0342 0.803975 +178.0419 0.130324 +182.027 0.81752 +184.0429 0.114942 +188.0262 0.138363 +192.0211 0.254098 +194.0369 2.638087 +197.0507 5.595978 +198.0584 100 +206.0369 8.082731 +208.0432 1.186966 +210.0583 0.871086 +217.0085 0.118869 +227.9979 0.390007 +229.0058 37.520928 +238.0532 0.270218 +241.0056 1.224441 +244.0194 0.281904 +254.004 0.586309 +307.9909 0.275845 + +# SampleName = Zopiclone +# InChI = InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 +# InChIKey = GBBSUAFBMRNDJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04208399997196466 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1123 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000010010000000001010110010111010011011110110101110011100111101111011111000111111000111111101001111111111111000000000000000000000000000 +52.0181 0.349609 +56.0495 0.553935 +58.0651 0.129716 +61.9792 0.279692 +66.0338 0.358512 +70.0651 0.804927 +76.0181 4.145824 +79.029 0.356595 +83.0603 0.239395 +84.0682 0.203564 +84.9839 0.604765 +94.0288 0.727988 +97.0397 0.53143 +97.0761 0.70713 +98.0839 0.793744 +99.0917 0.465013 +103.029 0.199407 +111.9949 13.496079 +121.0397 0.556544 +126.0106 0.213219 +127.0291 0.556962 +129.0446 0.137852 +130.0055 100 +131.0478 0.181392 +136.0395 0.112929 +139.0058 35.593634 +144.021 0.4029 +144.0558 0.265206 +145.0397 0.234817 +152.0137 0.632116 +154.0401 1.736639 +155.035 0.248211 +155.0478 0.809006 +156.0556 0.664898 +157.0164 9.400042 +163.0058 3.89144 +164.001 0.282875 +167.0008 0.145028 +171.0321 0.385962 +172.0506 2.215843 +177.0089 0.496663 +181.0163 0.566406 +181.0509 5.957583 +182.0588 4.777191 +187.0377 0.132146 +190.0167 13.261298 +199.0615 0.297722 +208.0273 0.121389 +214.0488 0.489042 +215.012 0.183905 +216.02 0.15906 +217.0277 54.567439 +245.0227 0.59962 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022940000008020434 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.9975 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9625 100 +65.0397 0.207788 +78.9861 0.99417 +91.019 0.145622 +92.0268 0.710489 +93.0345 1.059972 +95.014 0.594562 +108.0218 0.60442 +121.0297 2.472375 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03261199998405573 +# MSLevel = MS2 +# IonizedPrecursorMass = 492.2517 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.0036 1.81552 +65.0145 23.365416 +76.0192 6.670035 +79.0303 1.408092 +102.0349 1.641249 +103.0301 3.042577 +116.0504 3.173877 +117.0459 3.148811 +128.0378 7.399745 +129.046 13.098558 +142.0409 5.172421 +143.0488 10.416459 +143.0613 10.716858 +144.0567 16.163815 +145.0645 32.489566 +146.0723 11.045107 +147.0563 5.876666 +155.0487 6.998683 +157.0407 26.480804 +158.0359 37.883605 +169.0519 10.352003 +170.0724 1.769366 +171.0446 13.701344 +171.0564 67.428471 +171.0674 13.722034 +172.0516 100 +182.0356 7.666323 +182.0719 3.212471 +196.0515 6.71221 +198.0674 57.418644 +209.0833 24.779476 +222.0921 2.014459 +232.0758 3.082365 +234.0674 23.793135 +237.1032 12.997099 +248.0825 7.535421 +257.082 1.511938 +258.0908 6.081175 +259.0859 9.155185 +259.0979 3.4321 +260.0941 11.096832 +264.1144 27.681204 +272.0936 1.844167 +274.1098 9.60996 +275.0942 16.477343 +285.078 5.559159 +302.105 9.976406 + +# SampleName = Cimaterol +# InChI = InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 +# InChIKey = BUXRLJCGHZZYNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1444 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000001000000000000000000010000010101000000000010000100010000000100010000010001000011101001100101000111111011110111111000000000000000000000000000 +143.0602 0.263606 +145.0759 0.571083 +160.0869 18.144416 +161.0711 0.15872 +202.1337 100 +220.1443 1.893812 + +# SampleName = Bromadiolone +# InChI = InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 +# InChIKey = OWNRRUFOJXFKCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00468400003228453 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.0707 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100010000001000010001000000000100000000001010100000011010011010000110000000001011100011010010110011110001010110101001111000000000000000000000000000 +59.0138 0.1208 +60.9931 0.152122 +65.0397 0.300992 +78.9189 100 +92.0267 0.14728 +93.0346 37.999516 +95.0139 0.256672 +101.0397 1.25881 +108.0217 0.463727 +115.0554 0.803424 +117.0346 10.093256 +119.0503 0.514841 +121.0297 0.444757 +130.0424 1.461916 +131.0502 0.324649 +133.0296 0.401072 +135.0452 2.218588 +137.0244 3.468788 +141.071 2.693491 +143.0503 3.509025 +145.0296 0.285336 +145.0658 0.561123 +147.0455 0.250756 +159.0451 0.346665 +161.0245 4.213691 +173.0607 0.123298 +178.0788 0.723192 +179.0866 0.962112 +181.066 0.389055 +187.0401 3.137882 +191.0867 0.452567 +193.0657 0.776473 +193.1022 0.103089 +195.0815 2.945306 +197.0608 0.423093 +199.0765 0.468001 +205.066 0.8111 +206.0737 6.407863 +207.0815 3.383172 +209.0974 0.346185 +217.0658 0.231704 +219.0815 9.747314 +221.0612 0.544646 +221.0973 2.677732 +222.0687 0.990766 +223.0765 1.315457 +235.0767 0.114899 +237.0923 0.98884 +247.0763 0.550923 +249.0557 0.523508 +250.0636 17.807289 +251.0713 0.276984 +263.0713 8.19128 +265.0869 0.116618 +270.9769 0.150734 +272.9922 2.851952 +387.0394 0.307584 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03636800005324403 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1061 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +51.0229 0.280902 +53.0022 1.686172 +53.0386 13.149808 +53.9975 0.322882 +54.0338 1.42328 +55.0179 19.875765 +55.0543 1.701192 +56.0495 6.979791 +57.0335 16.285998 +57.0699 1.1619 +58.0652 0.675172 +59.0492 100 +60.0444 1.224308 +61.0284 4.649703 +65.0387 0.963942 +67.0543 4.029119 +68.0495 3.313641 +69.0335 21.960834 +70.0287 1.074374 +70.0651 2.53872 +71.0128 5.770547 +71.0492 2.958678 +72.0444 1.676641 +73.0284 7.327561 +77.0386 0.611909 +79.0542 5.184033 +79.9801 14.246808 +80.0494 3.136096 +81.0335 42.339636 +82.0288 1.441391 +82.0651 0.948328 +83.0128 1.862552 +83.0492 1.484692 +84.0444 3.044975 +84.0808 0.181101 +85.0284 10.116279 +87.0078 1.259138 +87.0442 0.950491 +91.0543 1.401175 +93.0699 0.282472 +94.0653 1.687371 +95.0492 15.690415 +96.0444 2.782788 +96.0571 0.319467 +96.0808 0.783556 +97.0285 10.085969 +97.0648 1.236892 +98.0237 1.173396 +98.0362 0.192244 +98.0602 1.476996 +99.0077 2.690544 +99.0441 4.585742 +100.0395 0.184255 +101.0233 1.798368 +101.0599 0.166796 +103.0387 0.180557 +105.0447 1.500906 +106.0652 0.150344 +107.0492 0.788463 +108.0444 0.689616 +108.0569 0.385876 +109.0285 4.11176 +109.0649 0.741055 +110.0601 0.242411 +111.0439 0.172185 +111.068 0.641134 +112.0395 0.306019 +112.0757 1.387598 +114.055 1.170202 +115.0391 0.25981 +121.0648 1.066991 +121.9907 0.316425 +123.0441 1.954711 +124.0517 0.269811 +124.076 0.535917 +125.0233 0.185946 +125.0598 1.189694 +126.055 0.676829 +127.039 2.725468 +130.9798 0.352112 +137.0595 0.164494 +148.9905 0.349501 +149.0597 0.791853 +164.9854 0.376422 +188.9853 0.294928 + +# SampleName = Albendazole Sulfone +# InChI = InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = CLSJYOLYMZNKJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.049039999964861636 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0711 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000001010100111100110100000101011101010000100001001100011001100010101101111111111000111101111110101011111101011111111111000000000000000000000000000 +50.0035 0.752966 +64.0066 0.269894 +64.0192 5.319754 +65.0145 2.767331 +65.9986 1.610227 +68.0017 0.224341 +74.0038 0.369375 +87.0114 2.14152 +88.0067 0.695642 +88.0193 4.77982 +89.0146 0.778698 +90.0223 1.661972 +91.0064 0.187658 +92.0255 0.96267 +93.0094 0.199682 +95.025 2.607012 +101.0145 0.234535 +102.0223 7.008155 +103.0175 2.128699 +105.0331 0.252545 +106.0172 7.570994 +113.0147 1.341746 +114.0222 0.794766 +115.0302 85.070791 +116.0258 0.174783 +118.0172 0.2965 +119.0253 0.224245 +120.009 0.31216 +129.0333 100 +130.0171 0.32436 +132.0202 1.015542 +133.0281 23.794982 +136.015 1.352909 +144.0202 0.709405 +145.0282 1.603511 +149.023 4.732781 +156.0204 12.829928 +157.0281 44.330048 +158.0359 4.493736 +160.0152 10.734618 +173.0229 5.468506 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +50.0149 0.42923 +51.0228 0.137108 +52.0181 0.148749 +52.0307 0.104715 +53.0385 0.607326 +54.0463 0.836303 +57.9871 1.150186 +63.0228 3.994008 +63.9435 22.705491 +64.0307 6.712957 +65.0385 33.776455 +66.0463 1.740636 +68.9792 5.232434 +69.9871 1.457272 +70.9949 0.855693 +72.0027 0.345678 +76.0306 1.158315 +77.0384 1.122679 +78.9669 0.3555 +79.0415 1.219145 +81.0333 0.272543 +81.987 2.859246 +82.9948 0.50019 +84.0027 3.845989 +90.0337 0.81355 +91.0415 40.78164 +92.0369 0.27226 +92.9792 0.310332 +94.0412 0.415167 +94.9949 1.16599 +95.049 1.858351 +96.0027 28.781389 +97.0105 0.389848 +98.0058 0.144309 +101.9465 0.925211 +103.0415 10.868494 +105.0446 1.439341 +106.9949 0.394751 +108.0027 14.761809 +109.0105 87.734078 +109.0521 5.921166 +110.0058 0.129045 +111.0261 0.314723 +121.0108 0.211451 +122.0057 4.298041 +123.0135 74.973399 +127.0211 0.394013 +127.9925 1.77371 +134.0057 2.042858 +135.0135 35.873619 +136.0215 0.573974 +137.0166 0.492989 +138.9668 0.525364 +139.9747 16.452001 +140.9699 1.611657 +152.0163 0.136727 +165.9778 3.122593 +166.9856 100 +182.0091 0.455139 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +50.0151 3.982458 +51.0229 1.958032 +52.0181 1.321596 +52.0307 0.439293 +53.0022 2.280639 +53.0385 2.337281 +53.9974 0.602323 +54.0464 1.144343 +57.9871 6.845311 +58.995 0.159416 +59.9663 0.358803 +61.0072 0.305584 +62.015 1.548853 +63.0229 22.471958 +63.9435 12.59846 +64.0181 1.079535 +64.0307 8.852326 +65.0385 100 +66.0463 2.12511 +68.9792 63.117891 +69.9871 16.432105 +70.9949 4.105225 +71.9901 0.948617 +75.0228 0.511072 +76.018 0.59711 +76.0306 4.773178 +77.0384 5.379333 +78.0337 0.991494 +79.0415 1.82987 +80.9793 1.048268 +81.0333 0.356502 +81.9871 19.78264 +82.9948 1.752845 +84.0027 2.41517 +90.0338 2.574473 +91.0416 6.186855 +92.9793 4.761439 +94.0412 0.597304 +94.9949 16.346176 +95.049 7.550407 +96.0027 28.14455 +97.0105 0.828731 +99.9435 0.545907 +101.9466 1.700912 +103.0415 1.947965 +105.0446 4.8861 +106.9949 2.21749 +108.0027 17.428523 +109.0105 24.551241 +122.0057 5.741126 +123.0135 12.122053 +127.9925 1.876343 +132.998 0.338006 +134.0057 1.057586 +135.0135 6.971434 +138.967 0.545708 +139.9747 1.302501 +140.97 0.810325 +165.9779 0.651091 +166.9855 0.82494 + +# SampleName = Cimaterol +# InChI = InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 +# InChIKey = BUXRLJCGHZZYNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1444 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000001000000000000000000010000010101000000000010000100010000000100010000010001000011101001100101000111111011110111111000000000000000000000000000 +50.0151 0.911757 +51.0229 2.395675 +52.0182 0.513473 +53.0022 1.066154 +53.0386 2.674669 +54.0338 0.271925 +61.0072 0.269081 +62.0151 1.678655 +63.0229 25.168818 +64.0182 1.219138 +64.0307 1.357031 +65.026 0.631 +65.0386 5.618627 +66.0337 0.30701 +66.0464 0.501204 +67.0417 0.797262 +67.9893 0.288944 +74.0151 0.107445 +75.0229 1.513455 +76.0181 0.406943 +76.0307 0.267709 +77.0385 5.739678 +78.0338 1.552107 +78.0464 0.609335 +79.0416 0.240214 +79.0542 1.709473 +80.0494 0.912794 +81.0334 0.625583 +87.0228 0.115208 +88.0181 0.508088 +88.0307 2.060072 +89.0385 100 +90.0338 6.578882 +90.0464 1.611077 +91.0416 9.80328 +91.0542 0.865502 +92.0369 0.156285 +92.0494 0.777485 +93.0573 0.575107 +95.0491 6.719153 +96.0443 1.583049 +99.0229 0.405833 +100.0181 0.809769 +102.0338 0.30742 +103.0417 0.383068 +104.0494 12.481088 +105.0447 6.243926 +105.0574 0.791194 +106.0651 1.676234 +108.0444 0.28669 +114.0338 3.823814 +115.0416 7.882632 +116.0495 23.659604 +117.0447 0.917058 +117.0572 1.531168 +118.0525 6.286058 +119.0604 0.321524 +126.0337 0.32782 +129.0447 0.350526 +130.0399 0.611582 +131.0604 10.373818 +132.0683 0.956195 +133.0521 0.564494 +134.06 2.114551 +141.0445 0.142056 +142.0526 7.758093 +143.0603 1.050682 +144.0558 0.810118 +157.0634 0.147365 +158.0712 0.154864 + +# SampleName = Fentanyl +# InChI = InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 +# InChIKey = PJMPHNIQZUBGLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951599995843935 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.2274 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010000110000010000010100000000011101001100110010011001101011000101101101001111010111111000000000000000000000000000 +50.0151 36.147073 +51.023 69.955838 +53.0386 38.906916 +53.9975 0.222279 +54.0338 0.194681 +55.0178 1.960331 +55.0542 1.122079 +56.0495 0.831858 +63.0229 0.942059 +65.0022 2.537052 +65.0386 5.873392 +66.0464 0.737754 +67.0416 0.177167 +67.0542 0.733626 +67.9894 0.128096 +68.0495 0.629355 +68.997 0.207702 +74.0151 0.458547 +77.0385 67.039036 +78.0464 2.890346 +79.0542 41.104027 +81.0335 4.272288 +89.0386 2.531759 +90.0465 1.375271 +91.0542 4.569275 +93.0574 0.214103 +94.0413 1.176529 +94.0652 0.21689 +95.0491 100 +102.0464 2.549944 +103.0542 24.978497 +104.0621 0.61015 +105.0447 72.343968 +105.0699 4.599635 +106.0418 0.262585 +109.0649 0.291543 +115.0543 2.049994 +117.0573 1.090294 +118.0653 0.200752 +128.0619 0.492531 +130.0652 1.620593 + +# SampleName = Diclazuril +# InChI = InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26) +# InChIKey = ZSZFUDFOPOMEET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032568000051469426 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.9718 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100010000000000100000000010001000000001011110000001010010110110000100110010100001011110111100000111010100111100101000101111011111000000000000000000000000000 +222.971 0.147944 +298.9789 1.88023 +305.953 0.119094 +306.9605 0.636098 +333.9716 100 +334.9556 12.88994 +404.9722 3.27966 + +# SampleName = Ethoprop +# InChI = InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 +# InChIKey = VJYFKVYYMZPMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015522000012424542 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0637 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000000000001000000100000000000001000100100101100100000101010100000001001000001110001010101100010000000000000000000000000000 +53.0023 2.97761 +53.9975 0.789985 +62.9453 1.349622 +64.9788 100 +67.9893 0.35294 +78.9403 34.30523 +79.9481 0.656445 +80.9558 0.104956 +80.9736 0.141763 +94.9175 35.465107 +96.9509 28.854193 +110.9665 0.763127 +112.928 2.262104 +114.9614 80.847214 +128.9771 1.104892 + +# SampleName = Flumequine +# InChI = InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +# InChIKey = DPSPPJIUMHPXMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0874 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000000000000000000100000000101010000000111010001010001100110100111001100000011110100011111101010111111111111000000000000000000000000000 +50.0151 1.692365 +51.0229 1.152791 +52.0182 0.68773 +53.0022 16.192468 +55.0179 0.12318 +55.0542 0.287941 +57.0134 0.100709 +63.0229 0.444061 +65.0386 0.490782 +71.0292 0.68939 +74.015 1.0087 +75.0229 27.803392 +76.0181 3.748841 +77.0021 9.501073 +77.0385 0.795247 +79.0179 0.100357 +83.0291 0.500815 +86.0152 0.101472 +89.0386 16.754737 +93.0135 0.847387 +94.0212 0.10162 +95.0292 2.346981 +95.0492 0.282188 +96.037 1.980964 +97.0322 0.101479 +98.015 2.108363 +99.0229 33.257159 +100.0181 30.818032 +101.0386 0.114118 +102.0338 6.086409 +105.0449 0.10193 +107.0291 1.397688 +108.0369 0.304566 +109.0448 3.842962 +113.0397 3.020362 +114.0349 0.456243 +115.0543 0.310651 +116.0495 4.127648 +117.0336 0.464535 +118.0287 3.108145 +119.0292 12.544807 +120.0245 4.899305 +120.037 7.920854 +121.0322 0.708921 +121.0448 0.159663 +122.0401 0.934799 +123.024 0.601522 +123.0353 6.002001 +125.0386 0.135219 +126.0338 71.113612 +127.0417 0.141223 +128.0493 0.145092 +128.062 0.429491 +129.0447 0.512315 +129.0699 0.286026 +130.029 0.76522 +130.04 1.028442 +131.0291 1.599682 +132.037 0.524099 +133.0448 4.519844 +134.0401 0.410921 +134.0526 0.555168 +135.0478 0.533521 +137.0398 1.802019 +138.035 4.310651 +140.0494 0.813666 +143.0366 0.139974 +144.0445 16.028811 +145.0323 2.698709 +146.0401 53.238755 +147.0353 21.941044 +147.0478 5.791419 +148.031 0.484131 +148.0556 1.443321 +150.0348 0.157258 +152.0497 0.321258 +154.04 100 +155.037 0.781469 +155.0606 0.107428 +158.0401 3.326216 +158.0603 0.531019 +159.0478 2.625289 +160.0554 0.509817 +161.0636 1.26769 +162.0351 0.161177 +164.0506 4.186563 +170.0401 0.410529 +171.0478 0.389995 +172.0557 6.234685 +173.0509 0.155409 +173.0636 0.266045 +174.035 34.285799 +176.0507 1.066863 +178.0301 0.875178 +186.0353 0.717435 +188.0506 0.249734 +192.0457 1.127161 +200.0506 2.104228 +200.0873 0.127296 +202.0299 6.952707 +206.0613 0.434864 +220.0405 7.584822 +232.0404 0.334819 +234.0568 0.142315 +238.051 1.87624 + +# SampleName = Flumequine +# InChI = InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +# InChIKey = DPSPPJIUMHPXMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0874 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000000000000000000100000000101010000000111010001010001100110100111001100000011110100011111101010111111111111000000000000000000000000000 +53.002 0.77777 +55.0542 0.191998 +99.0227 0.140908 +102.0338 0.120258 +116.0495 0.170697 +126.0338 0.779153 +133.0446 0.121969 +135.0477 0.26554 +144.0446 0.328835 +146.0401 6.460786 +147.0352 0.175565 +147.0478 0.514936 +148.0557 1.620579 +149.0761 0.144275 +154.04 3.011056 +158.0397 0.144319 +159.048 0.181098 +160.0557 0.158601 +161.0635 0.477242 +164.0506 0.638013 +172.0555 0.364028 +173.0639 0.300261 +174.035 26.058812 +175.0427 0.28465 +176.0507 0.260839 +176.0871 1.793541 +187.0427 0.346748 +188.0505 0.509274 +192.0455 0.650913 +200.0507 0.329912 +200.0871 1.832982 +201.0585 0.634689 +202.0298 100 +203.0378 0.548882 +206.0613 0.306216 +214.0302 0.198984 +216.0456 0.687822 +216.0821 0.706082 +220.0405 93.539878 +221.0482 0.923254 +229.053 0.118362 +232.0405 0.24047 +234.0562 2.766739 +238.0511 19.298286 +244.0769 27.114931 +252.0667 1.564738 +262.0874 19.212969 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025059999984478054 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0121 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9949 0.267322 +78.9848 0.901151 +82.945 12.53781 +91.0541 1.471842 +92.062 0.153865 +102.0463 0.596821 +103.0541 1.167173 +104.0622 0.231141 +105.0699 0.581435 +107.0491 1.888883 +109.9558 0.25406 +115.0543 1.21969 +117.0572 0.312824 +117.0699 0.401075 +118.0651 8.329765 +119.0492 2.431581 +119.073 10.736322 +120.057 18.08642 +120.0808 1.276066 +121.065 0.255515 +127.9664 1.411145 +128.0495 0.183021 +128.0621 0.345856 +129.0574 0.353931 +130.0652 1.934991 +131.0492 1.059132 +131.073 1.325227 +132.057 8.056039 +133.0648 0.83335 +134.0964 0.151347 +138.0231 1.303458 +139.9665 0.298699 +142.0653 0.167467 +146.0601 11.528276 +150.0232 5.093986 +151.031 0.649108 +155.0259 2.38861 +155.0604 0.200462 +158.0601 1.515974 +163.0309 1.172881 +165.034 0.221229 +166.0419 0.34946 +169.0319 0.187031 +170.0601 4.690068 +176.0262 0.959827 +177.0341 0.494042 +181.0318 0.876443 +184.0428 0.139195 +193.029 0.989137 +194.0368 2.005619 +197.0506 3.652594 +198.0584 90.941156 +199.0422 0.777699 +205.0289 0.193812 +206.0369 11.394522 +208.0428 1.179023 +210.0584 1.496875 +211.0424 0.53128 +212.0027 0.229516 +217.0085 1.260017 +227.9979 0.266577 +229.0057 100 +230.0136 0.173009 +236.0377 0.173974 +241.0057 8.556241 +244.0193 0.573079 +254.0038 0.745662 +289.98 0.339479 +307.991 9.522204 + +# SampleName = Zopiclone +# InChI = InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 +# InChIKey = GBBSUAFBMRNDJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04208399997196466 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1123 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000010010000000001010110010111010011011110110101110011100111101111011111000111111000111111101001111111111111000000000000000000000000000 +50.0152 4.519828 +51.0104 0.115004 +51.023 0.236975 +52.0182 1.834243 +53.0022 0.656775 +56.0495 0.295986 +60.984 2.002914 +61.9792 10.376356 +64.0182 0.120485 +65.0022 2.990697 +66.0339 1.356952 +74.0152 0.373057 +75.0104 24.029266 +76.0181 100 +77.0134 0.52263 +77.026 0.931729 +84.984 14.70233 +85.9792 0.278107 +94.0288 0.55169 +99.0104 0.731074 +100.0182 1.143173 +101.0134 0.129479 +101.0261 0.133236 +103.0291 0.186463 +104.0369 0.125603 +109.9793 0.116313 +111.9949 7.429723 +118.0288 0.128029 +130.0055 4.330189 +136.027 0.13512 + +# SampleName = Zopiclone +# InChI = InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 +# InChIKey = GBBSUAFBMRNDJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04208399997196466 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1123 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000010010000000001010110010111010011011110110101110011100111101111011111000111111000111111101001111111111111000000000000000000000000000 +50.0151 1.514362 +51.0103 0.124709 +51.0229 0.221131 +52.0182 1.383637 +53.0022 0.636683 +56.0495 0.316913 +60.984 1.111282 +61.9792 8.560457 +64.0182 0.145239 +65.0022 0.883491 +66.0338 2.457824 +74.0152 0.247471 +75.0104 9.887304 +76.0181 100 +77.0134 0.252005 +77.0259 0.775308 +78.0338 0.133094 +83.0603 0.186748 +84.984 13.12145 +85.9792 0.173074 +91.0417 0.107727 +94.0288 1.117753 +99.0105 0.291453 +100.0182 1.964644 +101.0134 0.220806 +101.026 0.544613 +103.0291 0.594539 +104.0368 0.239476 +108.0444 0.117966 +109.9793 0.199238 +111.9949 24.53635 +118.0289 0.212564 +121.0397 0.182401 +127.0292 0.504665 +128.037 0.273116 +130.0055 24.125453 +136.0267 0.197777 +139.0057 0.324977 +154.0401 0.20626 +163.006 0.111712 +181.0509 0.167206 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0692 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +65.0385 0.193723 +92.0493 2.140247 +93.0571 0.797315 +108.0443 3.721372 +156.0112 62.441824 +249.069 100 + +# SampleName = Vigabatrin +# InChI = InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) +# InChIKey = PJDFLNIOAUIZSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0863 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000001000001000000001000010000001100000100011001011011000000100000001100100111111010010000000000000000000000000000 +53.0021 0.168173 +53.0385 0.795025 +57.0698 0.101122 +65.0385 0.864404 +67.0541 15.64312 +69.0697 0.189618 +70.0651 0.147626 +71.049 100 +85.0648 0.136001 +95.049 1.883734 +113.0595 5.260933 +130.0862 0.164929 + +# SampleName = Diaveridine +# InChI = InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) +# InChIKey = LDBTVAXGKYIFHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1346 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110000011110001100010100010000111100111110011111111111000000000000000000000000000 +123.0663 0.361476 +246.1103 0.19253 +261.1345 100 + +# SampleName = Diaveridine +# InChI = InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) +# InChIKey = LDBTVAXGKYIFHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1346 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110000011110001100010100010000111100111110011111111111000000000000000000000000000 +54.0337 0.129835 +81.0447 4.443321 +106.0399 0.163342 +123.0665 96.305668 +124.0743 0.54323 +151.0754 1.766705 +171.0679 0.372288 +200.0816 0.155508 +200.1054 0.370134 +202.0863 1.695289 +215.0929 0.161982 +216.1006 4.312353 +217.1085 15.64735 +228.0771 0.437056 +228.1003 0.218052 +229.0845 0.327887 +229.1084 0.579921 +230.1167 0.29676 +231.0876 1.639888 +245.1033 100 +246.1112 26.408936 +261.1346 98.676882 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03636800005324403 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1061 +# NumPeaks = 115 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +53.0022 0.142056 +53.0386 2.387623 +54.0338 0.352591 +55.0179 16.043362 +55.0543 1.665457 +56.0495 2.609521 +57.0335 18.499706 +57.0699 1.946555 +58.0651 0.654468 +59.0492 100 +60.0444 2.057542 +61.0284 5.437079 +65.0386 0.209247 +67.0542 0.864411 +68.0495 1.670657 +69.0335 15.734135 +70.0287 1.102651 +70.0652 2.084648 +71.0128 7.553198 +71.0491 4.412138 +72.0444 2.500676 +73.0284 6.532253 +74.0601 0.200878 +75.0441 0.255197 +79.0542 8.416889 +79.9801 2.554155 +80.0495 3.40914 +81.0335 27.73984 +82.0287 1.038903 +82.0651 2.37045 +83.0128 1.513622 +83.0492 4.522098 +84.0444 9.979513 +85.0284 16.59458 +86.06 2.388706 +87.0076 1.480618 +87.0441 1.287736 +91.0544 0.244432 +93.07 1.318435 +94.0652 2.169854 +95.0492 16.855691 +96.0444 5.35176 +96.0808 2.284806 +97.0285 20.563674 +97.0649 4.541577 +97.9907 1.90446 +98.0237 3.995606 +98.0601 5.985235 +99.0077 21.358206 +99.0441 21.282148 +100.0392 0.350801 +101.0234 6.010423 +101.0598 2.678252 +102.055 0.342987 +103.0389 1.847834 +105.0448 0.202659 +106.0651 0.312647 +107.0492 4.317751 +108.0444 2.479647 +109.0285 16.152677 +109.0649 1.73662 +110.0601 0.942337 +111.0441 0.769548 +111.0679 0.305034 +111.0804 0.512375 +112.0393 3.621102 +112.0757 6.765133 +113.0597 6.552241 +114.055 5.071294 +115.039 0.52506 +116.0707 0.261791 +120.0808 0.258798 +121.0649 4.072351 +121.9907 1.392022 +123.0441 3.584627 +124.0758 9.68739 +125.0598 5.650304 +126.055 17.052286 +127.039 45.017916 +129.0181 0.222413 +130.05 0.856646 +130.9799 0.256993 +136.0759 0.83471 +137.0598 2.210254 +138.022 0.248786 +138.0915 0.970558 +139.0755 0.926096 +140.0013 3.432465 +141.0548 0.318353 +142.0864 0.179941 +143.0704 1.185859 +144.0656 2.249987 +145.0497 0.314935 +148.0064 0.191848 +148.9904 4.361797 +149.0598 4.576953 +149.9854 0.202922 +161.9856 0.701344 +164.0013 2.933028 +164.9853 2.931443 +166.0865 1.127843 +167.0704 12.620113 +176.0012 3.326713 +177.9806 0.754456 +178.017 0.250439 +179.9963 1.666803 +184.097 16.909465 +185.081 6.381789 +188.0013 1.57047 +188.9853 12.738286 +204.0327 1.818389 +206.0121 2.716193 +206.9958 0.865715 +224.0227 1.344802 +246.0437 0.197304 + +# SampleName = Diaveridine +# InChI = InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) +# InChIKey = LDBTVAXGKYIFHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1346 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110000011110001100010100010000111100111110011111111111000000000000000000000000000 +52.0182 0.192595 +54.0338 1.798738 +60.0556 0.419614 +68.0369 0.469427 +72.0318 0.308852 +79.029 0.215821 +79.0542 0.186599 +81.0447 34.269895 +83.0478 0.137664 +86.0587 0.141252 +91.0542 0.246102 +95.0492 0.296509 +96.0556 0.198904 +103.0542 0.196839 +106.0399 1.485504 +107.0491 6.603086 +108.0569 0.210923 +109.0509 0.303508 +110.0587 5.70257 +111.0665 2.762593 +123.0665 78.839506 +124.0519 0.12335 +124.0744 0.806111 +128.0494 0.142258 +130.0651 0.382074 +131.0493 0.625033 +135.044 4.134591 +136.0519 0.158073 +144.0445 0.148119 +145.0761 0.145607 +146.0601 0.183666 +150.0548 0.127897 +151.0754 1.536529 +155.0606 0.138567 +156.0444 0.355473 +158.0601 2.278252 +159.0679 0.172936 +161.0823 0.478833 +170.0601 0.128867 +170.0714 0.256525 +171.0678 0.960867 +171.0791 0.154462 +172.087 0.911524 +173.0711 0.810176 +173.0822 1.159153 +175.0865 0.29556 +175.0979 0.292687 +182.0713 0.597862 +184.0394 0.129014 +185.0821 0.334704 +186.0547 0.321875 +186.0659 0.135588 +187.0978 5.421289 +188.1057 1.642285 +198.0662 0.279384 +199.0738 0.203281 +199.0979 0.814029 +200.0819 2.199997 +200.1057 1.187037 +201.066 0.458404 +201.1131 0.346656 +202.086 0.180737 +203.082 0.285298 +203.0927 3.717351 +214.0848 0.209874 +215.0929 5.040648 +216.1006 2.865317 +217.1085 13.615604 +226.0608 0.229489 +227.0928 0.280748 +228.0768 0.981321 +229.1084 1.319713 +230.0798 0.202785 +231.0878 0.998485 +232.0961 0.385318 +243.0878 7.26672 +245.1033 100 +246.1114 0.308738 +261.135 0.267119 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +109.0104 0.365928 +124.034 0.122755 +135.0135 1.230677 +136.0214 0.525359 +150.0371 0.101174 +166.9856 29.383334 +182.0089 100 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.999997488790541E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.008 +# NumPeaks = 129 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +50.0151 0.380732 +51.0228 0.39517 +52.0307 0.328917 +53.0386 1.23793 +54.0338 0.39457 +55.0416 0.309773 +63.0228 0.103329 +65.0385 0.940657 +67.0416 0.371088 +75.0228 0.102878 +76.0305 0.399252 +77.0383 0.735332 +78.0338 4.32122 +78.0464 3.638822 +79.0416 3.723308 +80.0494 16.860481 +81.0572 0.252404 +82.0286 0.110139 +89.0384 0.404443 +90.0338 0.32239 +90.0464 0.810194 +91.0415 0.121844 +92.0494 0.534906 +93.0571 0.306505 +95.0365 1.737047 +95.0491 0.741569 +96.0443 10.092365 +102.0465 0.267972 +103.0416 0.806832 +104.0494 25.025309 +105.0447 3.080612 +105.0573 20.817459 +107.0603 1.073911 +110.0601 0.670974 +111.0314 0.200281 +115.0416 0.329531 +115.0542 0.127659 +116.0494 0.343144 +117.0446 0.517695 +117.0572 0.371639 +119.0603 0.211528 +124.0394 0.254771 +127.0415 0.206066 +127.054 0.10065 +128.0496 0.438478 +128.0618 0.426775 +129.0446 0.375714 +129.0572 2.53484 +130.0526 3.551839 +130.0651 17.678693 +131.0603 9.356189 +133.0521 1.047454 +137.0471 0.355502 +138.0466 0.125709 +139.0541 0.452358 +140.0492 0.7712 +141.0571 0.527941 +142.0524 0.399346 +142.0653 0.532277 +144.0444 0.488977 +145.0645 0.190897 +146.0599 0.390925 +153.0572 1.166642 +154.0651 23.444099 +155.0603 3.057297 +155.0729 5.53476 +156.0681 0.973221 +156.0808 0.556729 +156.9648 0.391964 +157.076 2.514943 +158.0475 0.11359 +161.0472 0.603087 +162.0422 1.50206 +164.0495 0.856113 +165.0572 3.572353 +166.0651 3.904287 +166.949 0.249566 +167.0607 0.117086 +167.0729 1.744394 +167.9444 0.297814 +168.0683 1.123307 +168.0806 0.520403 +169.0759 4.756802 +170.0598 0.539381 +172.9598 0.29295 +179.0603 10.331127 +180.0682 7.406805 +181.0759 100 +182.0838 81.482472 +182.9551 1.133646 +183.068 0.446999 +183.0791 0.111794 +183.0918 0.453165 +183.9756 13.25386 +185.0707 0.697167 +191.0602 1.145227 +192.0681 6.929271 +193.0761 5.435827 +193.96 0.48834 +194.0713 1.217812 +194.0838 0.380173 +194.9679 0.229682 +206.0712 0.845056 +207.0791 21.009213 +208.0869 55.252759 +208.9708 9.424313 +209.0717 0.537267 +209.0947 6.064359 +209.9785 0.509185 +210.0787 0.395373 +212.0579 1.37314 +214.0737 0.463954 +218.071 0.373681 +220.9833 0.378445 +221.9423 0.501339 +222.0657 0.132906 +231.9759 0.709969 +232.9839 0.219922 +233.9913 0.209217 +236.0816 0.437142 +236.9656 0.319814 +243.9754 0.477731 +244.9835 3.491554 +246.9865 0.103387 +258.9865 44.700184 +259.9943 16.41207 +261.0021 0.659611 +285.997 0.805115 +287.0045 0.106766 + +# SampleName = Dichlorophen +# InChI = InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 +# InChIKey = MDNWOSOZYLHTCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008920000027501374 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.9985 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +126.9956 100 +231.0218 0.660369 +248.9871 0.202615 +266.9986 83.485529 + +# SampleName = Dichlorophen +# InChI = InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 +# InChIKey = MDNWOSOZYLHTCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008920000027501374 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.9985 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +91.0189 4.906821 +126.9956 100 + +# SampleName = Diaveridine +# InChI = InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) +# InChIKey = LDBTVAXGKYIFHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1346 +# NumPeaks = 133 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110000011110001100010100010000111100111110011111111111000000000000000000000000000 +52.0181 0.394868 +54.0338 6.352476 +60.0556 1.065093 +65.0386 0.194242 +68.0369 2.568951 +69.0447 0.213917 +70.04 0.233063 +72.0318 0.709952 +77.0384 0.27181 +79.029 0.866873 +79.0542 1.229614 +80.062 0.214886 +81.0447 75.285882 +83.0478 1.182025 +86.0588 0.319282 +90.0464 0.260339 +91.0543 0.718804 +94.0399 0.104217 +95.0492 1.348626 +96.0556 0.617717 +97.0635 0.105879 +102.0464 0.103991 +103.0542 1.796448 +105.0334 0.306813 +105.0448 0.440099 +106.04 5.095041 +107.0491 19.583042 +108.0569 0.511322 +109.0284 0.100151 +109.0509 1.208414 +110.0587 10.097092 +111.0665 4.491167 +115.0543 0.339643 +116.0494 0.518921 +118.0651 0.309113 +120.081 0.11088 +123.0665 100 +124.0516 0.326797 +124.0744 1.724304 +128.0494 1.473058 +129.0572 0.218009 +130.0651 3.343642 +131.0492 4.955228 +131.0601 0.451054 +132.0443 0.267164 +132.0569 0.205926 +133.0524 0.101932 +133.0648 0.372161 +133.0761 0.474945 +134.0595 0.109168 +135.044 6.882435 +136.0518 0.26314 +140.0494 1.070934 +141.0572 0.23119 +142.0651 0.223186 +143.0604 0.311576 +144.0443 0.591269 +144.0684 0.109307 +145.076 1.738079 +146.06 1.013382 +146.0838 0.178661 +147.0666 0.275038 +148.0393 0.368437 +148.075 0.64919 +150.0548 0.443549 +151.0388 0.231619 +151.0754 1.954988 +155.0603 1.464117 +156.0443 2.061797 +157.0522 0.258812 +157.0761 0.409622 +158.0601 6.315836 +158.0711 0.595382 +159.0442 0.642343 +159.0676 0.553634 +160.0745 0.428666 +160.0869 0.103299 +161.0822 1.61909 +162.0898 0.228364 +168.0556 0.402942 +170.0599 0.238011 +170.0712 1.685574 +171.0555 0.582178 +171.0678 0.630753 +171.079 0.538316 +172.075 0.915882 +172.0869 2.960927 +173.071 2.750882 +173.0822 1.900759 +174.0548 0.381061 +174.0786 0.293555 +174.09 0.164641 +175.0867 0.80026 +175.0979 1.112922 +176.0699 0.84437 +182.0714 1.913066 +183.0554 0.910138 +183.079 0.309494 +184.0394 0.619433 +184.0744 0.187404 +185.0822 1.205204 +186.0551 0.621925 +186.066 0.524213 +186.0903 0.388222 +187.0978 12.840569 +188.0817 0.230026 +188.1057 0.795334 +197.082 0.346938 +198.0663 1.174542 +198.09 0.250543 +199.0502 0.202992 +199.0742 0.921908 +199.0978 1.470794 +200.0818 4.047071 +200.1057 0.67849 +201.0658 1.678435 +201.1136 0.435584 +203.0819 0.329804 +203.0926 4.110894 +213.0772 0.392451 +214.0849 0.838977 +215.0929 7.99979 +216.1005 0.79739 +217.1085 5.55889 +226.0615 0.622259 +227.0924 0.212861 +228.0769 0.687556 +229.1087 0.649605 +230.0798 0.286847 +231.0877 0.290484 +232.0956 0.266763 +243.0878 10.5696 +245.1034 42.745828 + +# SampleName = Ethoprop +# InChI = InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 +# InChIKey = VJYFKVYYMZPMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015522000012424542 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0637 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000000000001000000100000000000001000100100101100100000101010100000001001000001110001010101100010000000000000000000000000000 +63.0263 0.19118 +64.9787 0.306608 +77.0419 9.071655 +96.9508 2.605932 +105.0734 1.321778 +114.9615 33.350195 +119.089 0.797276 +120.9873 0.267378 +124.9822 3.902098 +128.9771 0.260895 +129.9305 0.234275 +130.9386 13.009849 +138.9979 13.537208 +142.9926 0.353575 +154.975 1.803887 +157.0085 1.887365 +158.97 4.056969 +167.0292 17.440353 +172.9856 85.753706 +183.0064 0.367572 +185.0398 16.220957 +197.0222 0.886036 +199.0554 0.325345 +201.017 53.43319 +215.0326 100 +243.064 96.590429 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03356400000598114 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1245 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +57.0345 0.150098 +58.0297 0.151265 +77.0395 0.114742 +84.0454 1.151008 +104.0502 0.193415 +112.0403 0.277527 +114.056 0.126531 +132.0454 0.332914 +148.0768 15.996425 +159.0563 0.913328 +174.0923 0.248375 +175.0876 15.375893 +187.0876 0.211845 +199.0876 6.523568 +201.0668 0.301369 +202.0746 1.783124 +207.1139 27.994998 +217.098 100 +231.1129 0.170512 +249.1244 37.391653 + +# SampleName = Ethoprop +# InChI = InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 +# InChIKey = VJYFKVYYMZPMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015522000012424542 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0637 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000000000001000000100000000000001000100100101100100000101010100000001001000001110001010101100010000000000000000000000000000 +53.0022 1.025044 +53.9975 0.286982 +63.0264 0.746346 +64.9786 0.731748 +67.9893 0.411291 +77.0419 7.087518 +78.9402 0.250936 +94.9174 0.168623 +96.9509 34.320006 +102.9768 0.470942 +110.9666 0.727623 +112.928 4.124178 +114.9614 80.061265 +120.9872 0.548121 +123.0204 0.372166 +124.9823 0.379951 +128.977 0.832097 +130.9386 100 +132.9718 0.28015 +138.9978 1.760592 +148.9493 0.286261 +154.975 0.324633 +158.9698 0.580832 +172.9856 3.754858 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803999996738639 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.9934 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.9189 100 + +# SampleName = Triamterene +# InChI = InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) +# InChIKey = FNYLWPVRPXGIIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03064800003471646 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1149 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000010000000010000000000001111110001000000000000011010001100000000000011110000000010100010000101100101100001010011101000000000000000000000000000 +254.1149 100 + +# SampleName = Triamterene +# InChI = InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) +# InChIKey = FNYLWPVRPXGIIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03064800003471646 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1149 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000010000000010000000000001111110001000000000000011010001100000000000011110000000010100010000101100101100001010011101000000000000000000000000000 +50.0151 0.889958 +51.0229 0.910366 +53.0386 4.02513 +53.9975 0.691206 +55.0179 0.309687 +55.0291 3.630524 +62.015 0.120112 +63.0229 1.454285 +65.0135 4.424497 +65.0386 0.462155 +66.0464 0.41348 +67.0291 1.567283 +68.0244 1.413898 +75.0229 0.391974 +76.0183 0.109204 +76.0307 0.284585 +77.0386 8.213548 +79.0542 4.887162 +80.0243 5.519997 +81.0337 0.601105 +82.04 1.317438 +89.0386 39.870325 +90.0087 1.639273 +90.0339 0.821829 +90.0465 0.800004 +91.0416 0.293613 +91.0543 0.919605 +92.0244 14.792071 +94.0413 0.141287 +95.0492 12.587869 +102.034 0.517346 +103.0417 7.776419 +104.0495 100 +105.0448 8.407835 +106.0651 0.547553 +107.0353 1.126851 +114.0339 8.436261 +115.0418 1.542961 +116.0495 49.90276 +117.0196 0.320315 +117.0573 3.166018 +120.0443 0.340326 +122.0601 0.142924 +126.0339 0.114034 +128.037 1.80209 +129.0448 3.719402 +130.0401 1.335048 +131.0605 7.719423 +132.0445 0.995497 +133.0526 0.216741 +134.0601 2.477151 +139.0291 1.596437 +141.0448 72.209356 +142.0527 11.970188 +143.0605 4.157037 +144.0559 0.461632 +153.0449 1.233174 +154.0402 0.37133 +156.0557 0.602543 +157.0399 0.273037 +158.0714 0.118735 +159.0555 1.080981 +166.04 2.048933 +167.0479 0.749791 +168.0558 10.4906 +169.0511 0.404235 +169.0635 0.879868 +183.0668 1.826553 +184.0505 0.520382 +184.0742 0.276847 +185.0824 0.520031 +193.0512 1.54879 +194.0466 0.134795 +195.0667 2.423808 +210.0776 1.202916 +235.0724 0.117242 +237.0884 0.225611 + +# SampleName = Dichlorophen +# InChI = InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 +# InChIKey = MDNWOSOZYLHTCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008920000027501374 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.9985 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +65.0033 6.012135 +91.019 84.804242 +126.9956 100 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +50.0151 4.774472 +51.023 2.710465 +53.0386 15.565969 +55.0179 1.010833 +65.0022 0.217926 +65.0386 3.751909 +67.0542 0.293332 +68.9971 0.160285 +77.0386 41.005428 +81.0335 1.66815 +92.0256 0.411106 +93.0336 0.893173 +94.0414 1.339054 +95.0492 50.337566 +98.9842 1.014836 +101.0152 0.189462 +103.0543 0.193684 +105.0448 32.222019 +106.0418 0.176692 +109.065 0.290366 +111.044 0.276317 +115.0542 0.772928 +121.0285 0.404287 +126.0464 0.166261 +127.0544 0.573786 +128.0622 0.383475 +129.01 0.31148 +133.02 0.397548 +138.9944 2.075313 +139.054 0.203017 +140.0023 0.398768 +141.0699 1.834367 +142.0778 0.382427 +145.0648 0.732564 +150.0467 0.406105 +151.0543 4.434043 +152.0621 100 +153.0699 12.969843 +154.0778 0.183237 +155.0604 1.642749 +157.005 1.050996 +159.036 0.673049 +168.0571 38.686557 +169.0649 8.464777 +170.0727 0.739103 +171.0806 0.166429 +175.0156 4.133964 +179.0605 3.977477 +186.0229 0.17517 +187.0308 5.017938 +202.0778 2.986387 +215.0258 10.132024 +226.0779 2.670084 +227.0856 5.327102 +228.0935 7.762606 +229.1013 0.15932 +233.0364 9.181519 +244.0882 0.841727 +247.0519 0.237074 +251.0469 2.829616 +273.0466 0.145033 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03356400000598114 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1245 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +57.0345 1.323065 +57.9933 0.234417 +58.0298 0.657391 +59.0138 0.613278 +68.0506 0.178674 +70.03 0.13795 +77.0395 0.379338 +82.0298 0.409159 +84.0454 7.967222 +86.0611 0.221321 +98.0247 0.2635 +102.0348 0.556851 +104.0504 1.323297 +110.0246 0.760161 +111.0199 0.531167 +112.0403 1.792983 +114.056 0.417577 +116.0503 0.149277 +118.0297 0.415647 +120.0453 0.241422 +130.0658 0.303741 +131.0377 0.185146 +132.0454 1.877553 +134.0611 1.217338 +142.0511 0.200872 +146.0612 0.603295 +148.0768 69.189371 +158.0613 0.224105 +159.0563 2.374022 +162.056 0.173934 +171.0927 0.692902 +174.0922 1.551629 +175.0876 93.945243 +184.064 0.718554 +187.0872 0.508783 +199.0876 21.327695 +201.0668 1.702847 +202.0747 8.043187 +207.1138 100 +217.0981 95.797177 +231.1137 0.240157 +234.0647 0.24694 +249.1243 7.42224 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04803999996738639 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.9934 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +78.9189 100 + +# SampleName = Ethoprop +# InChI = InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 +# InChIKey = VJYFKVYYMZPMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015522000012424542 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0637 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000000000001000000100000000000001000100100101100100000101010100000001001000001110001010101100010000000000000000000000000000 +53.0022 1.10063 +53.9975 0.242757 +63.0264 0.451666 +64.9787 1.676466 +67.9893 0.432827 +77.0419 1.975241 +78.9402 0.904695 +94.9174 1.236483 +96.9509 40.744626 +102.9767 0.308285 +110.9665 0.953437 +112.928 5.430864 +114.9614 100 +120.9873 0.187273 +123.0204 0.188474 +128.977 1.221854 +130.9386 35.961679 +138.9979 0.184959 +148.9491 0.133576 +172.9854 0.138223 + +# SampleName = delta9-Tetrahydrocannabinol +# InChI = InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 +# InChIKey = CYQFCXCEBYINGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000010100000011010001001000111110100000001101000000010101011101011010010101101111000000000000000000000000000 +69.07 0.212509 +81.0699 0.558683 +93.0699 0.297269 +109.1013 0.159476 +135.1169 0.593588 +181.1224 0.415995 +185.1173 0.988053 +193.1224 1.062039 +207.1379 0.113675 +219.138 0.135988 +221.1538 0.68071 +233.1538 0.508298 +235.169 0.201201 +259.1704 0.711546 +315.232 100 + +# SampleName = delta9-Tetrahydrocannabinol +# InChI = InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 +# InChIKey = CYQFCXCEBYINGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 102 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000010100000011010001001000111110100000001101000000010101011101011010010101101111000000000000000000000000000 +50.0151 4.329138 +51.023 8.397511 +53.0023 11.31718 +53.0386 29.425897 +53.9975 2.506122 +55.0179 28.147953 +55.0543 29.527867 +57.07 1.881952 +59.0491 0.391307 +63.0229 0.294702 +65.0386 44.725235 +66.0464 2.403663 +67.0543 62.967668 +67.9893 2.131301 +68.9972 2.881481 +69.0336 4.568696 +69.0699 13.68543 +77.0386 19.731652 +78.0465 4.437028 +79.0543 67.833782 +80.0621 2.624136 +81.0336 6.754656 +81.0699 22.540738 +83.0128 2.830455 +83.0491 1.430165 +89.0386 1.371229 +90.0466 1.468776 +91.0543 100 +92.0621 1.391459 +93.07 13.985162 +94.0415 3.576749 +94.0778 0.18323 +95.0492 71.26605 +97.0648 0.800873 +102.0465 1.119044 +103.0543 11.335096 +104.0622 1.857275 +105.0448 38.853994 +105.07 21.826451 +106.0416 0.354473 +106.0776 0.370427 +107.0492 19.285927 +107.0854 1.502531 +108.057 6.350716 +109.0289 0.249829 +109.0649 3.597449 +109.1012 0.259245 +111.0442 1.492003 +115.0543 16.412728 +116.0621 4.229544 +117.0699 5.366057 +119.0494 0.994645 +119.0604 1.909189 +119.0856 1.977845 +120.0572 0.288069 +121.0398 0.282069 +121.0649 2.630607 +121.1015 0.247643 +123.0441 17.528408 +124.0524 0.26258 +127.0545 1.073382 +128.0621 9.074251 +129.0699 4.778388 +130.078 0.355452 +131.0493 7.191192 +131.0857 1.420715 +132.057 0.848933 +133.0649 1.307519 +135.0443 0.317231 +136.0519 2.811485 +137.0598 0.791993 +139.0542 0.284382 +141.07 6.353851 +142.0778 2.116064 +143.0859 0.34281 +144.057 2.570802 +145.0649 5.049406 +146.0729 0.395341 +147.0441 4.490861 +147.0805 0.229956 +152.062 1.397673 +153.0702 1.712989 +154.0778 0.972515 +155.0605 2.4784 +155.0857 0.998104 +157.065 1.509325 +158.0726 0.351262 +159.0443 0.803433 +159.0807 0.464244 +160.0521 3.741503 +161.0598 4.266492 +165.0701 1.940593 +168.0576 0.363719 +169.0651 0.839621 +171.0804 0.225404 +173.0599 4.394184 +174.0678 2.979526 +175.0756 0.785047 +178.0779 0.367415 +181.0649 0.943073 +186.0678 1.26638 +187.0755 3.412727 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +50.0152 100 +51.023 95.582999 +52.0182 0.474374 +52.0308 1.968195 +53.0022 3.233619 +53.0386 6.072988 +55.0179 0.820426 +56.9889 0.71315 +62.0151 1.573117 +63.023 5.873728 +64.0308 0.802403 +65.0022 12.308669 +65.0386 5.488667 +66.0101 2.582019 +66.0464 0.988987 +67.0543 0.118704 +68.9889 0.507558 +74.0151 15.167719 +75.0229 13.195108 +76.0307 13.213427 +77.0134 1.765037 +77.0386 20.042291 +78.0464 7.997064 +81.0336 1.818453 +86.0151 2.322861 +87.023 4.140195 +88.0307 1.332396 +89.0386 6.852837 +90.0465 0.560679 +91.018 0.268813 +91.0544 0.710109 +92.0257 0.850114 +94.0414 0.541844 +95.0492 16.050866 +98.0152 7.595538 +98.9842 1.903055 +99.023 5.815862 +100.0308 3.01328 +101.0387 0.716919 +102.0465 16.320408 +105.0448 11.898881 +107.0047 0.940391 +110.0152 0.700767 +111.023 1.042956 +113.0386 4.2451 +114.0464 1.046664 +115.0543 5.029527 +118.0415 0.201945 +119.0493 0.234618 +123.023 0.450917 +124.031 0.921154 +125.0387 5.296208 +126.0465 29.430012 +127.0543 0.69369 +128.0622 0.411304 +129.0448 1.428114 +132.0572 0.442304 +133.0204 0.207757 +139.0543 22.434277 +143.0494 0.680107 +145.0653 0.184919 +149.0388 1.505098 +150.0466 40.880399 +151.0543 7.868869 +152.0622 10.46322 +153.0447 0.543196 +155.0604 0.547809 +157.0203 1.038837 +167.0493 0.217811 +168.0573 0.232803 +169.065 17.587211 +174.0469 0.677029 +176.0621 0.265945 +179.0606 6.326021 +185.0601 0.196381 +187.0547 0.499566 +199.0547 0.420072 +200.0622 3.77077 +201.0701 0.162561 +213.0701 0.212198 +219.0802 0.128713 +224.0622 8.203025 +225.07 0.934981 +226.0783 0.676224 +243.0805 0.705859 +257.0604 0.212958 + +# SampleName = Bromazepam +# InChI = InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) +# InChIKey = VMIYHDSEFNYJSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.999997488790541E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.008 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000100000000000000010010000000000001110000001000010010010110011010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +51.0228 0.133733 +53.0385 0.427116 +65.0386 0.286075 +77.0384 0.153923 +78.0337 2.048297 +78.0463 0.745317 +79.0416 1.182669 +80.0494 13.111347 +92.0494 0.372152 +93.0573 0.139953 +95.0365 0.470501 +96.0443 5.650496 +103.0416 0.141047 +104.0494 6.388386 +105.0447 1.809919 +105.0573 11.396758 +107.0603 1.084089 +110.06 0.598106 +117.0446 0.324307 +119.0604 0.20422 +124.0394 0.454659 +129.0572 0.537129 +130.0526 1.14108 +130.0651 4.573264 +131.0603 5.130147 +133.0522 1.556588 +154.0651 3.845736 +155.0601 0.493271 +155.0729 2.30504 +156.0679 0.307843 +156.9643 0.24425 +157.076 0.937111 +162.0421 0.384648 +165.0572 1.114168 +166.0652 0.446257 +167.073 0.563174 +168.0682 0.224576 +168.081 0.442298 +169.076 2.935964 +179.0603 2.136839 +180.0681 2.186935 +181.076 35.072225 +182.0838 100 +182.9548 0.25858 +183.0679 0.14 +183.0792 0.142007 +183.0913 0.183423 +183.9755 18.639593 +191.0603 0.153279 +192.0681 4.383562 +193.076 4.49483 +193.96 0.405754 +194.071 0.516672 +194.0839 0.443561 +194.9681 0.170826 +207.0791 5.044467 +208.0869 52.131075 +208.9709 8.882708 +209.0947 20.214829 +209.9786 0.401159 +210.0787 0.676835 +211.9706 0.202735 +212.0577 0.241162 +214.0738 0.350572 +218.071 0.146881 +220.9829 0.290978 +222.0662 0.168592 +231.9762 0.324367 +233.9914 0.259013 +236.082 0.725317 +236.9656 0.389555 +243.9762 0.469136 +244.9834 3.019131 +258.9866 20.820595 +259.9943 26.268508 +261.0021 3.681578 +270.9863 0.279791 +271.9815 0.133192 +285.9971 0.858799 +286.9812 0.178677 +287.0053 0.383716 +288.0133 0.280478 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +77.0387 0.573396 +95.0492 0.476499 +98.9842 0.239819 +105.0448 0.152276 +152.0619 0.789507 +153.07 4.164953 +171.0805 1.192731 +175.0156 0.333194 +215.0258 1.191207 +227.0852 0.127715 +228.0935 1.238677 +229.1014 2.267117 +233.0364 8.05281 +251.0469 3.303263 +291.0572 0.148404 +309.0678 0.778013 +326.0708 0.119217 +327.0781 100 + +# SampleName = N-tert-Butylisopropylamine +# InChI = InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3 +# InChIKey = ZWXQPERWRDHCMZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024456000005557144 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1434 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000010000000000000000001000000110100001010110000000000000000000000000000000 +53.0023 0.76525 +53.9974 0.256909 +57.0699 100 +60.0808 55.991319 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +50.0151 6.875178 +51.023 4.027179 +53.0386 13.694354 +55.0179 0.788414 +56.9889 0.165948 +65.0022 0.690711 +65.0386 3.697429 +67.0543 0.36922 +74.015 0.207436 +75.0227 0.286361 +77.0385 40.91449 +81.0335 1.639389 +91.0543 0.181067 +92.0257 0.94499 +93.0335 0.39337 +94.0413 1.262379 +95.0492 43.535398 +98.9842 0.850725 +101.0151 0.20333 +103.0543 0.297061 +105.0448 29.960844 +106.0419 0.154894 +109.0649 0.213565 +111.0443 0.135505 +115.0542 1.840498 +121.0285 0.282375 +125.0385 0.137125 +126.0465 0.397229 +127.0543 1.590753 +128.0621 0.453731 +133.0202 1.671805 +138.9944 1.500041 +139.0543 1.195 +140.0023 0.207659 +140.0622 0.607364 +141.0699 1.806704 +142.0779 0.268476 +145.0648 1.092679 +150.0465 1.733337 +151.0543 4.84373 +152.0621 100 +153.0699 3.081394 +155.0604 2.694192 +157.005 0.580893 +157.0202 0.15016 +159.0358 0.822213 +168.057 35.492841 +169.0648 7.673609 +170.0725 0.296497 +175.0155 2.22375 +179.0604 3.614041 +186.0232 0.530118 +187.0308 2.918121 +200.0622 0.1304 +202.0778 3.217592 +213.0697 0.269322 +215.0257 2.782211 +215.0857 0.237031 +226.0778 6.451854 +227.0856 3.766115 +228.0934 2.813155 +233.0364 1.400709 +244.0885 0.359214 +251.0463 0.133789 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.072 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +69.0444 0.112462 +96.0557 0.228262 +124.0507 8.894839 +137.0823 0.242201 +142.0613 0.108244 +181.0721 100 + +# SampleName = Diaveridine +# InChI = InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) +# InChIKey = LDBTVAXGKYIFHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1346 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110000011110001100010100010000111100111110011111111111000000000000000000000000000 +123.0665 8.151166 +151.0751 0.150882 +217.1083 0.330394 +245.1032 2.665312 +246.1111 3.320239 +261.1345 100 + +# SampleName = Fentanyl +# InChI = InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 +# InChIKey = PJMPHNIQZUBGLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951599995843935 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.2274 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010000110000010000010100000000011101001100110010011001101011000101101101001111010111111000000000000000000000000000 +105.07 0.200469 +188.143 0.907777 +337.2271 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049496000002591245 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0574 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +65.9985 0.153632 +79.0175 0.230183 +94.0411 0.825721 +122.0361 14.102473 +135.0074 0.31791 +135.0312 0.192885 +136.0392 0.177158 +140.0467 1.033429 +164.0342 37.794045 +179.0575 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.072 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +52.0182 0.373397 +53.0135 0.473227 +54.0213 6.947578 +54.0339 1.635108 +55.0291 3.416775 +56.0369 0.118729 +56.0495 0.470753 +57.0448 0.949758 +58.0288 0.369235 +66.0213 0.496741 +67.0291 6.572321 +68.0131 0.650713 +68.037 4.454034 +69.0448 100 +70.0288 0.366241 +79.0291 0.800586 +80.0131 0.607108 +81.0322 0.166475 +81.0448 3.182214 +82.0162 2.097324 +83.0241 3.327108 +93.0448 0.551285 +94.0401 4.691944 +95.0241 2.129772 +96.0557 19.552716 +97.0397 1.365929 +106.0401 0.42136 +108.0556 0.227731 +109.0272 18.923648 +113.0347 0.21302 +121.0511 0.996721 +122.0351 0.641451 +122.0591 0.123224 +124.0507 8.425273 +140.0455 0.481384 +142.0613 0.214563 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013491999993675563 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.9932 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9624 36.408985 +78.9859 76.455486 +82.9461 19.699064 +88.0206 0.117551 +105.0345 3.030012 +107.9413 0.195071 +119.0502 100 +121.0295 26.639296 +121.066 1.508911 +123.0452 0.133207 +130.0427 0.217002 +139.9937 1.401223 +144.0455 0.164161 +145.0295 0.234301 +145.0661 0.226485 +146.0247 0.269495 +149.0245 0.128597 +155.0173 6.369486 +160.0402 0.157453 +168.9965 33.717817 +170.0042 2.846651 +173.0484 0.122596 +184.0199 0.176932 +185.0276 1.210181 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013491999993675563 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.9932 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +78.9858 0.330988 +82.9458 0.133596 +115.9908 0.20414 +119.0502 12.42502 +121.0294 0.156739 +125.9518 0.742138 +151.9676 6.078655 +153.0112 0.408209 +170.0035 0.143405 +183.012 8.292182 +184.0199 0.790633 +185.0276 18.937352 +200.0716 0.204854 +216.9731 1.582503 +218.9888 11.158833 +224.0389 0.302115 +227.0384 2.8181 +252.0339 0.477195 +264.0336 2.01682 +272.0399 2.171109 +300.0104 0.845936 +335.9872 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049496000002591245 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0574 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +50.0035 0.120863 +55.0302 4.948131 +64.0068 0.798077 +65.0146 5.268199 +65.9986 100 +66.0098 5.661783 +67.0302 14.327827 +68.0142 0.658112 +69.0095 13.321546 +79.0177 69.464356 +80.0255 0.378513 +81.0333 0.505623 +92.0255 20.344041 +94.0411 38.696679 +95.0251 0.849107 +107.0126 11.082583 +108.0204 3.279664 +109.0281 1.503249 +120.0204 3.212442 +121.0283 0.83094 +122.0361 16.419999 +123.0076 2.710454 +124.0154 0.37329 +126.0308 0.474802 +135.0076 16.975392 +135.0314 34.444909 +136.0391 1.21167 +164.0342 7.898707 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038507999988723896 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0077 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +50.015 0.200987 +51.0228 0.355188 +53.0385 0.210634 +63.0228 0.268109 +74.0401 0.175761 +77.0382 0.536927 +78.0464 1.048301 +78.9848 1.061224 +82.9449 34.036372 +89.0385 0.184349 +90.0464 0.262444 +91.0542 0.982338 +92.062 0.229486 +93.0699 0.179445 +95.0491 0.565596 +102.0463 1.326738 +103.0542 44.746168 +104.062 6.972395 +105.0334 0.614225 +105.0447 0.369531 +105.0699 0.434384 +107.0491 1.45515 +109.9559 2.264247 +114.0463 0.217769 +115.0542 23.697613 +116.0494 1.888062 +116.0618 0.338594 +117.0572 1.003882 +117.07 0.243084 +118.065 1.141408 +119.0491 0.296469 +119.0729 0.107729 +121.0649 0.7492 +125.0398 0.210892 +126.0462 0.21163 +127.0542 2.69857 +128.062 41.213771 +129.0573 3.235824 +130.0651 100 +131.0491 34.814772 +131.0729 35.145104 +132.0569 43.199387 +133.0447 3.631165 +133.0647 0.242333 +134.0525 3.124098 +134.06 0.811188 +135.0604 0.270994 +140.0493 0.96442 +141.0573 1.126782 +142.0651 25.936767 +143.0491 0.939754 +143.0604 0.238099 +143.0729 1.244416 +144.0443 0.317456 +145.0648 8.257983 +146.0599 0.406305 +149.0154 0.257857 +150.023 2.965822 +150.0714 0.22578 +151.0791 1.175986 +151.9928 0.16834 +152.0494 0.256562 +152.0869 0.241268 +153.0574 0.568417 +155.0603 24.603995 +156.0574 0.195604 +158.06 0.994122 +160.0757 0.850617 +161.0471 0.291724 +162.023 1.349628 +162.0911 0.106366 +163.0308 8.984699 +163.0626 0.741466 +169.052 0.22712 +170.06 44.09269 +171.0678 1.982275 +176.026 0.198699 +177.0338 1.366306 +178.0419 1.10428 +179.0259 0.107904 +183.069 0.319415 +188.0261 2.889078 +189.01 0.276897 +189.0215 0.966598 +197.0504 0.889613 +206.0368 4.91836 +210.0584 0.803165 +230.0647 0.254384 +241.0047 0.319493 + +# SampleName = Ethoxyquin +# InChI = InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 +# InChIKey = DECIPOUIJURFOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040227999988928786 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1539 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000011100000000000000000000011010001000100111000000110001100000001011001011100111111011110111111000000000000000000000000000 +55.0543 0.281245 +57.0699 0.693818 +59.0491 0.111162 +71.0856 0.149952 +81.0699 0.348225 +82.0287 0.12042 +83.0492 0.130841 +83.0855 0.490111 +97.1013 0.212611 +101.0599 0.149854 +106.0653 0.415619 +107.0492 0.173605 +107.0856 0.236514 +109.1012 0.118128 +111.0441 0.281577 +117.0699 0.153939 +120.0809 1.125903 +122.0601 1.078076 +130.0651 0.190599 +132.0808 0.205958 +133.0523 0.362274 +134.0601 4.080597 +134.0965 0.492986 +135.0806 0.176319 +136.0758 1.548845 +137.0836 0.360826 +138.0915 0.183301 +144.056 0.122285 +144.0809 0.537715 +145.065 0.391518 +145.089 0.149623 +145.1013 0.851956 +146.0601 0.694472 +146.0965 0.230036 +147.068 2.109328 +147.0807 0.110275 +148.0758 18.016675 +149.0963 0.13171 +150.0915 0.831301 +155.0856 0.116267 +157.0889 0.412069 +158.0723 0.487233 +158.0965 2.002177 +159.0806 0.106717 +159.1046 0.211155 +160.0759 2.455066 +161.0836 2.073825 +161.1201 0.322505 +162.0915 7.600052 +162.1278 1.032445 +163.0992 0.155682 +172.1122 2.171246 +173.0963 2.196671 +173.1201 3.098823 +174.0915 8.078828 +174.1278 0.87808 +175.0993 4.303871 +176.1071 16.662613 +188.1072 10.222464 +189.115 8.938732 +190.1228 24.195939 +201.1273 0.549391 +202.1228 10.018833 +203.0944 0.293585 +203.1308 5.137459 +216.1387 0.156396 +218.1541 100 + +# SampleName = Azinphos-ethyl +# InChI = InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +# InChIKey = RQVGAIADHNPSME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0460019999763972 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0443 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100010110110111001100111101001011110101110100001011000111110111001111111111111000000000000000000000000000 +50.0151 0.177167 +51.023 1.042991 +53.0386 4.878625 +55.0179 0.229549 +64.9786 0.855814 +67.0543 0.185743 +75.0263 0.161822 +77.0386 5.147373 +78.0338 0.100879 +80.9736 0.115595 +81.0335 0.49626 +94.0414 0.193296 +95.0492 18.764355 +96.0444 0.225757 +96.9509 11.635381 +98.9842 1.499169 +104.0495 29.751031 +105.0336 28.509585 +105.0448 11.550413 +109.005 0.123974 +109.0107 2.337327 +114.9614 100 +120.0445 1.110952 +121.0284 0.117652 +121.0649 0.550393 +123.0264 0.427671 +124.9822 2.006037 +126.9437 1.191826 +128.977 1.762229 +130.0401 3.368713 +132.0445 38.547354 +132.9721 0.597456 +135.9981 0.167978 +136.0217 1.489819 +137.0057 71.811461 +142.9386 31.049117 +148.0217 2.843291 +150.0551 4.906364 +152.9829 2.139392 +153.0007 4.343634 +154.9715 0.178538 +164.0705 0.237668 +168.9777 1.668903 +170.9489 1.440273 +170.97 0.783963 +171.0237 0.427203 +172.9823 1.943749 +182.0095 0.212142 +214.9387 2.985633 +216.9719 1.729305 +232.9493 4.130111 + +# SampleName = Zopiclone +# InChI = InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 +# InChIKey = GBBSUAFBMRNDJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04208399997196466 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1123 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000010010000000001010110010111010011011110110101110011100111101111011111000111111000111111101001111111111111000000000000000000000000000 +56.0495 0.212802 +58.0651 0.172461 +70.0651 0.401721 +76.0181 0.104941 +83.0603 0.107749 +84.0682 0.195697 +97.0761 0.518628 +98.0839 1.782052 +99.0917 1.922142 +111.9943 1.023469 +127.0866 0.127432 +130.0055 5.598009 +139.0058 8.355687 +141.0213 0.104481 +143.0816 0.999237 +157.0164 2.217432 +160.0508 0.178021 +174.0662 0.237275 +181.051 0.385026 +182.059 0.132045 +186.0664 0.190559 +190.0167 0.837523 +199.0613 0.13824 +200.0818 0.117192 +202.0843 0.201653 +217.0277 100 +245.0226 80.860917 +247.038 0.881149 +263.0332 6.566342 +277.0487 0.689019 + +# SampleName = Zopiclone +# InChI = InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 +# InChIKey = GBBSUAFBMRNDJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04208399997196466 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1123 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000010010000000001010110010111010011011110110101110011100111101111011111000111111000111111101001111111111111000000000000000000000000000 +50.0151 0.130295 +52.0182 0.379668 +53.0022 0.118428 +56.0495 0.428948 +58.0651 0.130902 +61.9792 0.633131 +66.0338 0.59325 +70.0651 0.485524 +75.0103 0.281404 +76.0182 10.389432 +77.026 0.104699 +78.0338 0.118959 +79.029 0.304854 +83.0604 0.236783 +84.0683 0.147194 +84.984 1.090505 +94.0288 0.722175 +97.0397 0.773421 +97.076 0.371677 +98.0839 0.292979 +99.0917 0.134167 +100.0182 0.410446 +103.029 0.558348 +104.0368 0.182362 +111.9949 18.510759 +121.0397 1.028203 +126.0107 0.311795 +127.0291 1.530231 +128.037 0.317834 +129.0449 0.134635 +130.0055 100 +131.048 0.278489 +135.995 0.174398 +136.0394 0.110339 +139.0058 14.741557 +144.0212 0.475989 +144.0557 0.225004 +145.0396 0.306002 +148.0507 0.361651 +152.0137 0.412535 +154.0055 0.147443 +154.04 1.805217 +155.0352 0.379123 +155.0478 1.390911 +156.0556 0.41414 +157.0164 2.301007 +163.0058 2.977486 +164.001 0.343294 +171.0321 0.119222 +172.0506 2.114878 +177.0089 0.328056 +181.0165 0.447778 +181.0509 3.084833 +182.0588 2.935406 +187.0376 0.252394 +190.0167 5.688123 +217.0277 9.622879 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03636800005324403 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1061 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +50.0151 0.64551 +51.023 4.420243 +53.0023 5.436801 +53.0386 34.152517 +53.9975 0.549414 +54.0338 2.414217 +55.0179 21.257975 +56.0495 7.085796 +57.0335 11.82111 +59.0492 100 +61.0284 2.032776 +65.0387 3.650619 +67.0542 5.069922 +68.0494 2.606525 +69.0335 19.920392 +70.0651 0.422152 +71.0128 6.291251 +71.0491 0.525287 +73.0284 2.313615 +77.0385 1.644558 +79.0542 1.976661 +79.9801 62.926178 +81.0336 21.781144 +82.0651 0.405865 +85.0284 4.61966 +91.0543 0.671411 +95.0492 9.003126 +96.0444 0.829115 +97.0285 2.731965 +105.0447 1.868053 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +63.0227 0.176595 +63.9435 3.430008 +64.0306 0.284775 +65.0385 0.775085 +78.9668 0.14797 +84.0027 0.35088 +91.0415 6.349759 +96.0027 1.022802 +101.9464 0.103971 +103.0415 1.541749 +108.0026 0.841397 +109.0105 10.493997 +109.0521 1.64798 +111.0261 0.106082 +122.0058 0.214077 +123.0135 11.944187 +124.034 0.164824 +134.0056 0.170203 +135.0135 7.109352 +136.0214 0.583827 +139.9747 2.577185 +140.9698 0.118573 +149.0293 0.200436 +150.0367 0.128157 +165.978 0.447046 +166.9855 100 +182.009 4.133587 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010072000009131443 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0373 +# NumPeaks = 88 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +55.0293 0.181922 +57.0448 0.108387 +68.0494 0.279332 +69.0447 0.11648 +71.0353 1.152714 +72.0556 0.140246 +80.0495 0.160861 +84.0556 0.190866 +85.0106 0.341147 +85.0397 0.328541 +96.0557 0.858508 +100.0216 0.83716 +100.0506 4.43765 +107.0603 0.348312 +111.0553 0.376468 +112.0216 0.89802 +112.0393 0.730795 +112.0506 0.350858 +113.0167 0.211661 +113.0294 0.376715 +120.0681 0.195544 +124.0217 1.131585 +124.0507 1.112881 +125.0057 0.119052 +126.0011 0.113794 +126.0373 1.006159 +128.0278 0.53755 +132.989 7.305238 +136.087 0.115707 +138.0661 0.110022 +139.0327 0.507142 +140.0165 0.118096 +140.0455 1.376087 +141.0116 0.226056 +141.0482 0.592958 +144.0115 0.38699 +147.0793 0.115002 +149.0824 0.114392 +151.0326 0.42364 +152.0166 2.448506 +152.0455 0.158768 +153.0483 5.212442 +156.0115 60.897741 +157.0194 0.521292 +157.0303 0.30614 +158.0271 0.363847 +161.0822 0.458426 +162.0663 1.110979 +162.0904 0.208416 +163.0325 0.245626 +164.0822 0.125157 +166.0435 1.76928 +167.0275 0.179736 +168.0115 0.355797 +168.0229 0.109923 +168.0519 0.998537 +168.0591 0.181883 +177.0773 0.123628 +178.0435 2.361119 +180.0591 0.721178 +181.0433 0.3522 +183.0225 0.144226 +189.0773 0.292768 +190.0612 0.157404 +190.085 0.570565 +194.0384 0.267372 +195.0223 0.264384 +195.0702 0.926515 +196.0543 0.343928 +197.038 0.169978 +205.0725 0.142284 +206.0385 1.84826 +207.0225 0.233916 +208.0543 0.428953 +210.0336 0.234554 +221.0495 0.31613 +223.065 1.89247 +224.0491 0.160682 +233.0671 0.248622 +239.0604 0.234809 +249.0442 0.410243 +251.0712 0.208232 +252.0439 2.398664 +267.055 0.621147 +270.0004 0.388778 +280.0391 0.105417 +295.0612 24.351189 +323.0559 100 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015644000029624294 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0816 +# NumPeaks = 21 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0037 41.354322 +56.9805 58.533223 +57.9757 78.082775 +60.9754 20.149834 +63.9624 3.616583 +64.0066 2.03504 +65.0146 21.738734 +65.0398 38.053383 +65.9986 17.008467 +67.0301 2.276063 +70.9837 35.755774 +75.0241 3.261703 +81.9757 7.439157 +89.0397 4.106688 +90.035 45.898742 +91.0302 12.756569 +92.0142 2.497294 +93.0347 93.877891 +95.0502 2.77843 +117.0347 2.435636 +118.0301 100 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04891199995427087 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1024 +# NumPeaks = 10 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0036 23.857939 +56.9805 47.790961 +58.9962 10.507281 +60.9754 4.466606 +63.9626 3.043021 +70.9837 18.299696 +71.9915 100 +72.9994 77.247766 +74.0072 79.369234 +99.9864 3.306841 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00308800002812859 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1169 +# NumPeaks = 85 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +53.0386 1.505289 +55.0543 0.739803 +58.995 3.029148 +62.006 0.301939 +65.0386 0.463228 +66.0464 0.100576 +67.0543 0.399286 +68.0131 3.939932 +68.0495 2.182628 +69.0447 0.561094 +70.0652 10.787157 +71.0492 0.635468 +72.081 0.181111 +72.998 0.367737 +74.0059 4.740363 +75.0263 0.195227 +77.0385 0.70953 +79.0542 44.185307 +80.0494 0.100525 +81.0335 0.270917 +82.0652 0.82088 +84.0809 0.34287 +85.0107 0.319112 +86.0059 10.39628 +87.0264 8.187039 +89.0386 0.200526 +90.0464 0.694443 +91.0543 22.138393 +94.0652 1.758522 +95.0492 1.030586 +96.0081 0.335639 +96.0444 1.944644 +98.0602 0.505668 +99.0442 0.373165 +103.0543 2.955571 +104.0493 0.43405 +104.0621 0.306244 +105.0447 0.640884 +105.07 0.108807 +106.0652 100 +109.0761 0.791359 +110.0601 0.292581 +114.0009 14.379563 +114.0373 25.449158 +115.0542 0.950941 +116.0496 0.239629 +117.0574 5.216779 +118.0414 2.402538 +118.0652 25.17449 +119.0492 1.221827 +120.0809 0.717728 +121.0107 9.188222 +122.0185 0.22637 +122.0601 1.062209 +123.0263 0.949421 +126.0373 0.331098 +127.0327 0.101323 +128.0492 0.723629 +128.0531 0.218769 +130.0652 3.840528 +131.0493 0.441726 +131.0731 0.591965 +132.0809 0.304956 +135.0264 1.850166 +137.042 2.298516 +137.0711 1.743051 +141.0483 0.333997 +142.0324 0.604946 +145.0762 0.351537 +146.0601 5.121141 +147.0264 4.02989 +150.0369 0.138412 +156.0446 0.254838 +156.0683 0.210971 +157.0763 0.350319 +158.06 0.226796 +159.0681 0.473788 +160.0429 1.492406 +162.0372 1.382447 +164.053 0.817801 +165.066 0.324873 +173.0297 0.514478 +174.0374 0.801745 +174.0551 0.280723 +190.0323 0.188734 + +# SampleName = Ethoxyquin +# InChI = InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 +# InChIKey = DECIPOUIJURFOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040227999988928786 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1539 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000011100000000000000000000011010001000100111000000110001100000001011001011100111111011110111111000000000000000000000000000 +50.0152 13.471271 +51.023 13.177094 +52.0181 1.293704 +52.0308 1.061837 +53.0023 3.381487 +53.0386 20.766548 +53.9975 0.915241 +54.0339 3.040794 +55.0179 3.932806 +55.0542 0.685353 +56.0495 0.279178 +62.0151 2.779516 +63.023 20.817654 +64.0308 1.56109 +65.0386 55.320768 +66.0464 7.284557 +67.0417 3.206159 +67.0542 2.243867 +68.0131 0.719316 +68.0256 0.224182 +68.0494 0.289548 +68.997 0.202431 +75.0229 3.846765 +76.0182 0.29831 +76.0307 1.237727 +77.0386 25.913981 +78.0338 4.043416 +78.0464 20.856367 +79.0416 4.454994 +79.0543 14.722272 +80.0495 13.694861 +81.0336 3.186236 +81.0573 0.696142 +82.0413 0.209762 +89.0386 53.936004 +90.034 1.378975 +90.0465 20.102605 +91.0543 54.584633 +92.0495 2.571929 +93.0574 5.515227 +93.07 0.378204 +94.0414 2.67963 +94.0652 1.020141 +95.0492 60.907464 +96.0445 8.20684 +101.0387 0.739325 +102.0464 6.783234 +103.0543 38.693635 +104.0495 33.806509 +105.0335 3.197228 +105.0448 35.595351 +105.0573 5.724116 +105.07 2.113554 +106.0415 1.096685 +106.0652 3.222701 +107.0492 5.495646 +108.0445 0.89259 +109.0523 0.825098 +110.0602 0.950444 +111.0315 1.000162 +111.044 0.289098 +112.0392 0.15011 +114.0464 0.654161 +115.0543 42.774727 +116.0495 6.685772 +116.0621 3.458481 +117.0574 60.076804 +118.0652 13.50561 +119.0493 0.771264 +120.0446 0.673168 +120.0809 0.288675 +121.0396 0.293983 +122.0603 0.212519 +126.0465 2.427343 +127.0543 2.767664 +128.0496 4.148498 +128.0622 19.067689 +129.0448 1.82111 +129.0699 2.466371 +130.0653 100 +131.0493 4.113001 +131.0731 22.103219 +132.0444 2.254863 +132.057 1.087236 +132.0809 2.684342 +133.0523 5.445496 +134.0602 1.668908 +139.0545 1.14885 +140.0497 1.7774 +141.0575 1.265179 +141.0701 0.382946 +142.0652 2.282852 +143.0731 6.728428 +144.0446 2.152142 +144.0809 13.521772 +145.0525 1.733115 +145.0649 1.700069 +145.0887 3.423472 +146.0601 7.705274 +146.0965 1.090785 +148.0758 0.175933 +152.0622 0.25176 +154.0652 0.981757 +155.0605 3.702529 +156.0811 2.428601 +157.0652 0.29378 +158.0601 2.427071 +159.0681 5.774323 +160.0757 1.864695 +162.0551 0.22671 +172.0759 1.277187 +173.0837 0.892876 +174.0918 0.16198 + +# SampleName = Ethoxyquin +# InChI = InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 +# InChIKey = DECIPOUIJURFOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040227999988928786 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1539 +# NumPeaks = 136 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000011100000000000000000000011010001000100111000000110001100000001011001011100111111011110111111000000000000000000000000000 +51.0228 0.196321 +53.0022 0.103394 +53.0386 1.021884 +54.0339 0.102113 +55.0179 0.514702 +55.0543 3.269382 +56.0495 0.20338 +57.0699 3.67222 +59.0491 0.160314 +65.0386 2.559173 +67.0542 0.752271 +68.0131 0.14582 +68.0494 0.144857 +69.0336 0.169297 +69.0699 0.440039 +70.0288 0.235806 +77.0385 0.540401 +79.0542 8.288278 +80.0495 0.872227 +81.0336 0.180841 +81.0573 0.52263 +81.0699 2.209089 +82.0287 0.809716 +82.0652 0.140227 +83.0492 0.810988 +83.0856 0.59476 +89.0386 0.146051 +91.0543 4.037403 +92.0495 0.645335 +93.0336 0.470444 +93.0573 0.917174 +93.0699 1.729171 +94.0412 0.131396 +94.0652 2.091222 +95.0492 1.505605 +96.0444 0.574839 +96.0808 0.173863 +97.1014 0.132972 +103.0543 4.1993 +104.0495 0.15894 +105.0448 0.977617 +105.0575 1.310042 +105.0699 3.44023 +106.0652 19.308804 +107.0492 10.912529 +107.0855 0.891406 +108.0444 2.538857 +108.0807 0.742145 +109.0523 3.288616 +109.1012 0.205839 +110.0601 1.40531 +111.0441 2.048978 +115.0542 1.786771 +116.0495 1.62361 +116.0624 0.685642 +117.0573 2.561454 +117.0699 2.780801 +118.0652 6.442408 +119.0492 0.441182 +119.073 3.298842 +119.0857 1.156232 +120.0444 1.32601 +120.0809 22.593965 +121.0398 2.46787 +121.0649 2.073467 +121.1013 0.805916 +122.0601 16.672228 +128.0496 0.104431 +128.0621 0.582522 +129.0699 2.434175 +130.0652 5.418577 +130.0778 1.739825 +131.0492 2.311207 +131.073 3.774831 +131.0855 0.757682 +132.0809 5.492149 +133.0523 30.866498 +134.0601 51.411711 +135.0679 1.461006 +135.0803 0.409478 +136.0758 1.743582 +137.0836 1.136292 +138.0913 0.508231 +139.0755 0.466402 +141.0699 0.116441 +142.0781 0.163679 +143.0494 0.117374 +143.073 1.824834 +143.0855 0.586203 +144.0559 5.576609 +144.0809 5.579974 +145.0523 0.416094 +145.0649 1.992391 +145.089 1.278236 +145.1012 5.440886 +146.0601 43.97546 +146.0965 16.550026 +147.0679 31.404724 +148.0757 65.160918 +149.071 0.231492 +149.0836 0.672414 +149.0964 0.136853 +150.0914 2.053247 +153.07 0.200306 +155.0605 0.69876 +155.0856 1.257549 +156.0809 0.950692 +157.0649 1.070242 +157.0887 5.423089 +158.0725 7.64422 +158.0966 19.91316 +159.0679 5.041705 +159.0808 0.447608 +159.1043 0.79611 +160.0758 79.809993 +161.0836 16.496063 +161.12 3.374261 +162.0914 11.748766 +162.1278 2.830484 +163.0994 0.514144 +164.1073 0.120133 +172.1122 4.116299 +173.0839 1.127567 +173.0962 2.319352 +173.12 2.053124 +174.0915 100 +175.0995 13.057536 +176.1071 4.806542 +177.1152 0.100811 +188.1071 54.387457 +189.1149 8.384927 +190.1227 16.086016 +202.1227 47.705461 +203.1307 1.661054 +216.1383 0.139828 +218.1541 4.54727 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.0152 2.981105 +51.023 0.904486 +52.0182 1.577158 +52.0308 0.147304 +53.0022 1.713654 +53.026 0.195072 +54.0339 0.250265 +55.0179 0.230521 +57.0136 0.638317 +61.0072 0.670122 +62.0151 1.433967 +63.023 4.091065 +64.0182 2.275612 +64.0308 0.541685 +65.0023 0.486533 +65.026 0.638155 +65.0386 0.838074 +66.01 0.142363 +67.0417 0.943861 +68.0495 0.187271 +69.0084 1.833845 +69.0135 4.583204 +71.0292 1.043518 +73.0071 0.223979 +74.0151 53.040131 +75.0229 100 +76.0181 11.562407 +77.026 15.584378 +78.0338 7.796462 +79.0179 0.363063 +79.0416 0.3388 +81.0135 0.302757 +83.0292 0.80423 +87.023 0.23815 +88.0183 0.348727 +89.0023 0.60083 +89.0261 0.256794 +89.0385 0.153626 +90.0339 0.68494 +91.0416 0.347312 +94.0214 0.17872 +94.0288 0.185708 +95.0292 5.866918 +95.0366 0.370101 +96.0445 0.654898 +103.0291 1.554245 +104.0369 3.01312 +105.0448 4.405436 +107.0292 0.839935 +113.0398 4.949303 +120.0369 0.137518 +121.04 0.299576 +123.0354 10.46983 +125.0387 0.568479 +130.0402 0.677449 +131.0292 0.969247 +131.0479 0.382021 +133.0448 0.871183 +136.0269 0.240621 +137.0387 0.285085 +139.0541 0.147478 +144.037 0.486916 +146.0527 0.247201 +155.0291 0.197133 +157.045 1.24001 +158.0404 0.597562 +164.0497 0.208218 +168.0371 0.15419 +182.0403 0.290207 + +# SampleName = Ethoxyquin +# InChI = InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 +# InChIKey = DECIPOUIJURFOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040227999988928786 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1539 +# NumPeaks = 121 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000011100000000000000000000011010001000100111000000110001100000001011001011100111111011110111111000000000000000000000000000 +50.0151 5.949109 +51.023 4.549393 +52.0182 1.013903 +52.0309 0.300333 +53.0022 1.732943 +53.0386 19.244323 +53.9975 0.403726 +54.0339 2.994603 +55.0179 5.147434 +55.0543 1.73163 +56.0495 0.716533 +62.0151 0.735892 +63.023 9.623798 +64.0308 0.317251 +65.0386 43.993742 +66.0464 5.581551 +67.0417 3.027064 +67.0543 4.397868 +68.0131 1.542287 +68.0255 0.199463 +68.0495 0.357396 +75.023 1.406205 +76.0183 0.23042 +76.0306 0.439703 +77.0386 18.587231 +78.0339 1.992114 +78.0464 18.359251 +79.0417 5.563862 +79.0542 30.049487 +80.0131 1.054823 +80.0495 15.543396 +81.0335 4.109167 +81.0573 1.351574 +81.0699 0.265127 +82.0653 0.2638 +83.0366 0.279257 +89.0386 36.150007 +90.034 1.038442 +90.0465 12.478737 +91.0543 73.522314 +92.0495 2.62744 +92.0622 0.187749 +93.0574 7.856077 +93.07 1.443058 +94.0414 3.167561 +94.0652 4.306794 +95.0492 56.331321 +96.0444 5.475609 +101.0387 0.274866 +102.0465 3.563256 +103.0543 32.103549 +104.0495 38.395035 +105.0336 3.20518 +105.0448 35.171149 +105.0574 17.727603 +105.07 7.403381 +106.0415 1.922743 +106.0652 10.829023 +107.0492 13.634412 +108.0444 2.551432 +109.0524 2.527582 +110.0601 2.137492 +111.0316 1.100905 +111.0441 0.72847 +114.0465 0.270251 +115.0543 50.719973 +116.0495 10.092869 +116.0621 5.57166 +117.0574 92.123085 +118.0652 41.204734 +119.0493 1.25283 +119.0731 0.957696 +120.0446 0.923661 +120.0808 1.627938 +121.0398 0.711952 +121.0651 0.211376 +122.0601 2.289336 +126.0467 1.377022 +127.0543 2.737949 +128.0496 4.556216 +128.0621 20.628405 +129.0448 1.459562 +129.07 7.436751 +130.0653 100 +131.0493 5.150013 +131.0731 66.778185 +132.0445 3.888643 +132.057 1.185072 +132.0809 13.001612 +133.0523 18.577849 +134.06 4.798901 +139.0544 0.948957 +140.0494 1.54448 +141.0573 1.257692 +141.0699 1.174691 +142.0652 4.466288 +143.0731 13.724935 +144.0445 4.654522 +144.056 2.103865 +144.0809 16.564559 +145.0524 3.901869 +145.065 2.601097 +145.0888 12.682948 +146.0601 32.737058 +146.0965 6.830289 +147.0678 0.790129 +148.0758 0.460132 +152.0623 0.269304 +154.0654 1.0587 +155.0605 5.220064 +156.0809 5.01139 +157.065 2.67327 +157.0887 1.93812 +158.0603 3.285655 +158.0967 1.420768 +159.068 21.648897 +160.0758 20.759392 +162.0552 0.465175 +172.0759 1.587542 +173.0839 4.075974 +174.0915 9.477606 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03792800004021046 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0227 +# NumPeaks = 42 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +56.9805 0.435252 +57.9757 39.534639 +60.9754 0.656927 +65.0146 0.392712 +69.0208 100 +80.0256 0.433788 +89.9478 2.345442 +96.9992 1.633487 +97.0118 2.870359 +98.0072 0.703272 +98.0361 2.604974 +104.038 2.988612 +105.0461 0.518282 +109.0043 2.658343 +109.0158 1.555237 +110.0071 0.763764 +110.0124 1.429569 +112.0229 0.728347 +117.0459 2.701176 +122.0072 3.258681 +123.015 3.030273 +124.0227 4.745913 +130.9744 34.739747 +133.0409 7.175849 +136.0102 1.868821 +136.0227 1.387322 +137.018 7.699107 +140.0177 1.45123 +140.9892 3.480843 +143.0032 1.184771 +144.057 0.460522 +148.0103 0.485012 +151.0339 0.448131 +163.0339 1.398445 +165.013 2.553653 +167.0287 13.909617 +168.0127 1.48772 +173.0361 0.51516 +174.0436 9.422357 +179.0288 1.513381 +207.0236 1.483134 +209.9808 0.374955 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03235600001971761 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0962 +# NumPeaks = 26 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +68.0495 0.684623 +86.0058 0.184502 +114.0008 75.184868 +122.0601 0.336662 +126.0552 0.307761 +134.0363 0.165009 +140.0343 6.100656 +150.055 0.159237 +158.0271 16.027587 +162.0913 0.194701 +170.0272 0.147328 +180.0478 1.032712 +181.061 0.481341 +190.0499 6.538493 +194.0272 0.646913 +206.0271 0.473962 +207.035 3.555418 +208.0428 100 +213.0328 0.477865 +253.0278 1.746293 +256.0606 2.526895 +301.0643 0.741035 +303.0801 0.301835 +313.0817 0.236383 +319.0748 1.265302 +347.0698 3.577094 + +# SampleName = Fentanyl +# InChI = InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 +# InChIKey = PJMPHNIQZUBGLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951599995843935 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.2274 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010000110000010000010100000000011101001100110010011001101011000101101101001111010111111000000000000000000000000000 +50.0151 3.004578 +51.0229 2.893165 +53.0386 15.227459 +54.0338 0.132584 +55.0179 1.005346 +55.0542 3.308999 +56.0494 1.130472 +57.0335 0.755786 +63.0228 0.121158 +65.0022 0.165659 +65.0385 1.007978 +67.0542 0.725625 +68.0494 0.112465 +68.9971 0.281571 +70.0651 0.110141 +77.0385 28.77296 +78.0463 0.435017 +79.0542 91.716943 +81.0334 1.893908 +82.065 0.154063 +84.0807 0.581061 +89.0386 0.128161 +90.0464 0.372588 +91.0542 4.338849 +93.0697 0.111446 +94.0413 0.525799 +94.0651 2.269583 +95.0491 48.21136 +102.0463 1.187069 +103.0542 70.342463 +104.0493 0.145769 +104.0619 0.801653 +105.0447 33.83603 +105.0698 100 +106.0416 0.123642 +109.0646 0.128137 +115.0542 3.044777 +116.0618 0.14196 +117.0572 4.375695 +117.0697 0.877915 +118.065 0.533241 +119.0731 0.100156 +120.0808 0.12095 +128.062 0.322518 +130.0651 1.746209 +131.0729 0.776577 +132.0807 0.896397 +143.0729 0.123175 +144.0807 0.483941 +146.0962 0.139479 + +# SampleName = Flumequine +# InChI = InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +# InChIKey = DPSPPJIUMHPXMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0874 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000000000000000000100000000101010000000111010001010001100110100111001100000011110100011111101010111111111111000000000000000000000000000 +50.0151 4.172621 +51.0229 2.606259 +52.0182 0.806413 +53.0022 22.812576 +57.0134 0.844246 +61.0071 0.322734 +62.015 0.136689 +63.0229 1.451471 +65.0022 0.424347 +65.0385 0.635212 +69.0135 0.434994 +70.0213 0.622497 +71.0292 0.800433 +74.0151 6.808227 +75.0229 55.612887 +76.0181 7.942269 +77.0021 17.15101 +77.0385 0.96523 +81.0135 1.114571 +83.0291 1.944911 +84.037 0.182771 +85.0071 0.145823 +86.0151 0.168553 +87.0228 0.371813 +89.0386 17.837861 +90.0338 0.16284 +92.0256 0.288978 +93.0135 6.955003 +94.0213 1.302784 +95.0291 2.834303 +95.0492 0.448805 +96.0244 0.144061 +96.037 2.377257 +97.0323 0.121133 +98.0151 22.001507 +99.0229 100 +100.0181 82.286707 +101.0386 0.148656 +102.0338 1.658037 +105.0135 0.302265 +105.0448 0.104689 +106.0087 0.119283 +106.0212 0.718966 +107.0291 3.372301 +108.0244 0.177256 +108.037 0.819196 +109.0448 2.509692 +112.032 0.125671 +113.0396 3.384787 +114.0351 0.839631 +115.0542 0.349702 +116.0495 0.898388 +117.0334 0.316301 +118.0214 0.632703 +118.0287 8.73856 +119.0292 8.944909 +120.0245 7.231353 +120.037 10.290633 +121.0322 0.974657 +121.0446 0.122082 +122.04 0.411835 +123.0353 7.024741 +124.0182 0.339471 +125.0386 1.632687 +126.0338 27.848509 +127.0417 0.581184 +128.0494 0.341342 +128.062 0.397507 +129.0447 0.598885 +130.0401 0.333888 +131.0292 3.648661 +132.0242 0.50697 +132.0369 1.173495 +133.0448 4.513756 +134.0401 0.316324 +135.0239 0.117007 +135.0478 0.460126 +137.0397 1.118883 +138.0349 2.298197 +140.0492 0.294007 +143.0491 0.142425 +144.0373 0.34883 +144.0444 4.34645 +145.0323 4.315572 +145.0447 0.413624 +146.0401 11.708026 +146.0523 0.887921 +147.0353 9.944291 +147.0476 0.870181 +148.0304 0.423962 +148.0556 0.358695 +152.0496 1.119774 +153.0446 0.299617 +154.04 23.838518 +155.0604 0.170244 +158.04 2.741943 +158.0601 0.140679 +159.0479 1.012982 +160.0556 0.134718 +161.0634 0.167416 +164.0506 1.262581 +170.04 0.290198 +171.0478 0.421912 +172.0557 4.699475 +173.051 0.662841 +174.0351 1.962004 +184.0556 0.103195 +192.0454 0.170625 +200.0505 0.411862 + +# SampleName = Fentanyl +# InChI = InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 +# InChIKey = PJMPHNIQZUBGLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951599995843935 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.2274 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010000110000010000010100000000011101001100110010011001101011000101101101001111010111111000000000000000000000000000 +53.0386 0.398446 +55.0542 1.138271 +56.0495 0.543829 +57.0335 0.899987 +67.0542 0.490374 +69.0698 0.796863 +77.0384 1.081016 +79.0542 7.7522 +82.0652 0.143088 +84.0807 1.47531 +91.0542 0.852613 +94.0651 1.118021 +95.0491 1.288487 +96.0806 0.13917 +103.0542 5.565883 +104.0495 0.160152 +105.0698 100 +115.0543 0.319143 +117.0572 0.653967 +117.0699 0.915265 +118.065 0.101361 +119.0733 0.139558 +119.0857 0.233138 +120.0807 1.050421 +129.0699 0.212744 +130.0651 0.554612 +131.0729 0.237579 +132.0807 3.716118 +134.0964 0.962425 +144.0808 0.155302 +146.0964 1.628609 +160.112 0.103624 +184.1122 0.218193 +186.1276 0.541762 +188.1433 5.000731 + +# SampleName = Flumequine +# InChI = InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +# InChIKey = DPSPPJIUMHPXMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0874 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000000000000000000100000000101010000000111010001010001100110100111001100000011110100011111101010111111111111000000000000000000000000000 +50.0151 4.316425 +51.0229 2.229648 +52.0182 1.314683 +53.0022 24.260385 +55.0178 0.146766 +57.0135 3.33832 +61.0072 1.166736 +62.015 1.122677 +63.0229 3.866358 +65.0022 0.914539 +65.0386 0.511044 +69.0135 1.528641 +70.0213 2.187343 +71.0292 0.169312 +73.0071 0.465907 +74.0151 25.849557 +75.0229 62.470229 +76.0181 10.892909 +77.0021 8.78943 +77.0385 0.535027 +81.0135 3.205681 +83.0291 3.035542 +84.037 0.430876 +85.0072 0.372064 +86.015 1.286378 +87.0229 1.762732 +88.0182 0.293422 +89.0022 2.203987 +89.0386 6.045694 +90.0338 0.145024 +90.0465 0.150607 +92.0257 0.340423 +93.0135 13.720678 +94.0213 4.597643 +95.0292 1.682069 +95.0492 0.431666 +96.0243 0.151828 +96.037 2.281998 +98.0151 82.305945 +99.0104 19.038405 +99.0229 100 +100.0181 84.186354 +101.0386 0.172824 +102.0338 0.416857 +105.0135 1.471018 +105.0447 0.403586 +106.0087 0.159863 +106.0213 1.117549 +107.0291 4.47348 +108.0244 0.312247 +108.037 0.967774 +109.0448 0.735768 +112.0319 0.426039 +113.0394 1.699613 +114.0345 0.328137 +115.0542 0.479675 +116.0497 0.108395 +117.0334 0.152708 +118.0216 1.679036 +118.0287 6.256893 +119.0292 2.710152 +120.0244 2.871578 +120.037 6.295448 +121.0323 0.616101 +122.0399 0.118171 +123.0353 3.097688 +124.0183 0.605619 +125.0386 2.66833 +126.0339 5.121041 +127.0417 0.168495 +128.062 0.458963 +129.0447 0.365826 +131.0292 4.520692 +132.0245 0.652172 +132.0368 0.468486 +133.0448 2.644172 +137.0396 0.126789 +138.0348 0.335987 +140.0496 0.113456 +143.0492 0.188322 +144.0373 0.952145 +144.0444 1.04752 +145.0322 3.069774 +145.0445 0.523332 +146.0401 3.70397 +146.0524 0.350653 +147.0353 3.388748 +148.0307 0.115081 +152.0496 1.568107 +153.0449 0.601377 +154.04 3.986481 +155.0605 0.119603 +158.0401 1.150496 +163.0551 0.100915 +164.0505 0.613674 +171.0481 0.825937 +172.0558 1.31501 +173.0509 0.158314 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00308800002812859 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1169 +# NumPeaks = 32 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +70.0651 1.559193 +79.0543 0.169789 +91.0543 0.198278 +96.0444 0.19902 +106.0652 100 +114.0006 0.309878 +114.0372 0.165108 +116.0704 0.305838 +142.0501 0.470516 +146.06 0.18642 +160.0428 44.298972 +163.0868 0.239255 +164.0529 1.278201 +174.0551 35.894197 +187.0535 0.178859 +188.0614 0.379177 +191.0816 7.744961 +192.0479 34.544397 +193.0609 0.46225 +200.1077 0.314612 +211.0715 4.404334 +215.0485 0.536534 +218.0272 1.705739 +259.0906 0.195388 +261.1056 0.848699 +277.1007 0.16939 +287.085 0.506267 +289.1006 1.304977 +305.0957 3.982647 +315.0795 0.474336 +333.0906 10.027908 +350.1171 93.122278 + +# SampleName = Diaveridine +# InChI = InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) +# InChIKey = LDBTVAXGKYIFHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1346 +# NumPeaks = 178 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110000011110001100010100010000111100111110011111111111000000000000000000000000000 +50.0151 0.290641 +51.0229 0.26341 +52.0182 2.707554 +53.0134 0.270622 +53.0386 1.447329 +54.0339 25.305862 +55.0178 0.50652 +55.0417 0.459429 +56.0369 0.282386 +56.0495 0.289194 +60.0556 0.805098 +63.0229 0.302407 +65.0385 1.02758 +66.0212 0.153105 +67.029 0.321555 +67.0542 0.119023 +68.0243 0.549569 +68.0369 7.446062 +69.0447 1.61763 +70.0399 0.803254 +72.0317 0.413627 +77.0385 3.259482 +78.0464 0.785522 +79.0291 6.261296 +79.0542 4.945128 +80.0369 0.292415 +80.0494 0.266023 +80.0619 0.296002 +81.0447 100 +82.0525 0.695314 +83.0477 3.666703 +84.0556 0.137028 +86.0587 0.271666 +89.0386 2.856115 +90.0464 0.650444 +91.0542 2.747006 +92.0494 0.358253 +93.0336 0.127689 +93.0573 0.244093 +94.0401 0.39674 +95.0492 5.762998 +96.0443 0.115266 +96.0556 1.494704 +97.0634 0.628933 +98.0349 0.129852 +101.0385 0.310657 +102.0464 1.022551 +103.0542 11.447145 +104.0494 1.747777 +105.0335 1.939977 +105.0447 3.428296 +105.0698 0.446612 +106.04 9.438325 +106.0651 1.168566 +107.0492 18.554117 +108.0568 0.550044 +109.0285 0.247266 +109.0509 4.306961 +110.0587 6.547708 +111.0665 1.553249 +113.0386 0.559087 +114.0338 0.37687 +114.0463 0.1468 +115.0543 1.697232 +116.0495 4.693814 +117.0447 0.117317 +117.0572 1.310252 +118.0414 0.239363 +118.0526 0.582063 +118.0651 2.744587 +119.0494 0.59694 +119.0605 0.555813 +120.0443 0.467612 +120.0808 0.35766 +122.0602 0.146368 +123.0665 31.780961 +124.0744 3.161312 +127.0417 0.379292 +128.0495 9.41758 +129.0334 0.367523 +129.0447 1.483177 +129.0573 0.485051 +130.0652 7.990009 +131.0492 11.073617 +131.0602 2.249024 +132.0444 1.381617 +132.0567 0.590969 +132.0682 0.36444 +133.0285 0.693333 +133.0524 0.738706 +133.0639 0.547294 +133.076 1.183016 +134.06 1.346407 +134.0712 0.257165 +135.044 3.887721 +135.0553 0.27408 +135.0666 0.719544 +140.0495 5.257744 +141.0447 0.578542 +141.0574 0.443813 +142.0527 0.56724 +142.0652 0.143147 +143.0604 2.876528 +144.0444 0.895245 +144.0558 0.77075 +144.0681 0.296168 +145.0521 0.324637 +145.0761 4.537062 +146.06 3.403543 +146.0714 0.394365 +146.084 0.291496 +147.0665 1.064101 +148.0394 0.613265 +148.0747 1.225037 +150.055 0.452261 +151.0389 1.584463 +151.0752 0.445733 +153.0447 0.921159 +155.0604 4.047481 +156.0444 5.62103 +156.0553 0.282063 +157.0522 0.408284 +157.0636 0.390926 +157.0761 0.463139 +158.0474 0.299732 +158.0601 2.503087 +158.071 1.113479 +159.0442 0.685624 +159.0553 0.622616 +159.0675 1.157024 +160.0743 0.655529 +160.0869 0.379945 +161.0822 2.091581 +162.0901 0.115113 +168.0557 0.52391 +169.0634 0.130925 +170.0713 4.29831 +171.0553 2.220328 +171.0669 0.130473 +171.0791 1.184946 +172.0744 3.170124 +172.0865 1.304212 +173.071 1.972747 +173.0822 1.115765 +174.0551 0.25342 +174.0788 0.303826 +174.0899 0.335198 +175.039 0.244211 +175.0863 0.120512 +175.0978 0.75359 +176.0697 0.498887 +180.0555 0.102045 +181.0634 0.494573 +182.0714 0.999618 +183.0557 0.707872 +183.0794 0.459928 +184.0394 0.248669 +184.0631 0.116963 +184.0745 0.312451 +185.0822 2.065321 +186.0664 0.591865 +186.0901 1.023685 +187.0979 6.443324 +188.0815 0.227807 +197.0824 0.609978 +198.0665 0.795232 +198.0902 0.157235 +199.0739 0.891221 +199.098 0.784846 +200.0816 0.621217 +201.066 0.935905 +203.0926 0.568849 +213.0773 0.628869 +214.0851 0.702393 +215.0928 1.403924 +226.0609 0.128547 +243.088 0.833653 +245.1038 0.764584 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00308800002812859 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1169 +# NumPeaks = 88 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +53.0386 0.319618 +55.0543 0.295819 +58.995 0.629882 +65.0386 0.131495 +67.0542 0.117774 +68.0131 1.41156 +68.0495 0.91816 +69.0447 0.188647 +70.0652 9.332385 +71.0491 0.501788 +72.0808 0.131926 +72.9982 0.215989 +74.0059 3.860608 +75.0263 0.200897 +77.0385 0.30549 +79.0542 17.285176 +81.0336 0.161499 +82.0651 0.477159 +84.0808 0.304745 +86.0059 4.030933 +87.0264 2.395421 +90.0464 0.143236 +91.0543 8.589736 +94.0652 1.319744 +95.0493 0.146458 +96.0081 0.308759 +96.0444 2.100301 +98.0602 0.351183 +99.0441 0.391427 +103.0543 0.864532 +105.0449 0.136033 +105.0699 0.145591 +106.0652 100 +109.0761 0.597126 +110.0601 0.201415 +113.0346 0.178788 +114.0009 17.412622 +114.0373 21.226279 +115.0542 0.470467 +117.0574 1.709663 +118.0414 1.22202 +118.0652 20.925501 +119.0492 1.693527 +120.0807 0.298187 +121.0107 5.15234 +122.0601 1.489411 +123.0263 0.616116 +126.0372 0.269108 +128.049 0.339028 +128.0708 0.159841 +130.0653 2.202969 +131.0492 0.192379 +131.0732 0.500318 +132.081 0.482009 +135.0264 1.029678 +137.0421 2.147589 +137.0711 3.340259 +139.0866 0.118271 +141.0483 0.648742 +142.0323 0.879609 +143.0638 0.192875 +145.0762 0.208027 +146.0601 5.65721 +147.0264 3.562584 +150.0374 0.288854 +156.0446 0.122979 +157.0761 0.282221 +158.0602 0.352562 +158.0966 0.136179 +159.0682 0.356492 +160.0428 5.791166 +162.0373 1.754892 +164.0529 3.531575 +165.066 1.683775 +169.0432 0.202049 +173.0297 0.136108 +173.0711 0.119535 +174.0375 0.737091 +174.0551 2.127264 +175.0213 0.165798 +185.0709 0.194114 +187.0537 0.166638 +188.0615 0.195847 +190.0322 0.535681 +192.0477 0.506532 +193.0611 0.129046 +214.0686 0.155973 +218.0273 0.236922 + +# SampleName = Azinphos-ethyl +# InChI = InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +# InChIKey = RQVGAIADHNPSME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0460019999763972 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0443 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100010110110111001100111101001011110101110100001011000111110111001111111111111000000000000000000000000000 +50.0152 0.97346 +51.023 3.378764 +53.0386 9.054953 +55.0179 0.567831 +64.9787 1.962024 +65.0386 0.34637 +67.0542 0.141236 +77.0386 11.592918 +78.0339 0.509943 +78.9403 0.206205 +80.9736 0.171634 +81.0335 1.21525 +94.0414 0.414923 +95.0492 33.400958 +96.0445 0.473882 +96.9509 12.827897 +98.9843 1.345208 +102.0338 0.768659 +103.0544 0.435608 +104.0495 18.028792 +105.0336 20.220433 +105.0448 18.759096 +108.0028 0.115001 +109.0108 15.181565 +110.9664 0.151448 +114.9614 100 +120.0446 1.118389 +121.0105 0.202479 +121.0285 0.412001 +121.0651 0.14184 +123.0263 0.430831 +124.9822 0.426615 +126.9437 0.52833 +128.9769 1.0605 +130.0402 5.99879 +131.0494 0.605334 +132.0445 9.406211 +132.972 0.503195 +135.998 1.558199 +136.0217 1.096194 +137.0057 51.856278 +142.9386 10.968678 +148.0217 1.198048 +152.9829 1.740958 +153.0006 3.958611 +154.9716 1.51815 +166.0324 0.185315 +167.97 0.60078 +168.9777 0.670241 +170.9487 1.777866 +172.9825 1.230792 +214.9386 0.471707 +216.9721 0.154341 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +50.0152 66.560792 +51.023 100 +52.0182 1.789418 +52.0309 2.110083 +53.0023 2.789711 +53.0386 2.9113 +59.9665 4.15206 +62.0152 1.809486 +62.9453 3.212817 +62.9995 1.492681 +63.023 4.592014 +64.0182 0.201327 +64.0307 0.979407 +65.0023 6.426682 +65.0386 0.887244 +66.0101 1.40512 +66.0465 0.471935 +68.9794 3.883778 +69.9872 1.377944 +74.0151 10.159088 +75.0104 2.070968 +75.023 6.338609 +76.0182 3.901929 +76.0307 1.418082 +77.0386 4.548271 +78.0338 0.417456 +78.9943 1.64211 +81.0335 0.485996 +81.9871 0.480219 +94.9949 1.030128 +95.0493 5.600002 +104.0494 0.414541 +105.0448 3.50306 +108.0026 0.268589 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03235600001971761 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0962 +# NumPeaks = 86 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0151 1.282454 +51.023 2.246154 +52.0308 0.497078 +53.0023 1.703953 +53.0386 5.115251 +53.9975 0.398846 +54.0339 0.685259 +55.0179 1.121483 +56.0132 0.495101 +56.0495 0.690933 +57.9872 4.89076 +58.995 67.546422 +59.9665 0.746983 +59.9903 0.281968 +63.023 0.805344 +65.0386 4.586666 +66.0338 0.210999 +66.0464 0.226796 +67.0417 0.594702 +67.0543 0.195769 +68.0495 11.655327 +68.9794 5.84093 +69.0447 0.78905 +69.9923 1.248608 +70.0287 0.514594 +70.0652 0.162384 +74.006 0.14309 +77.0386 4.511057 +78.0464 27.978431 +79.0179 0.276906 +79.0542 5.082479 +80.0496 0.984553 +81.0335 0.960147 +82.0414 0.906562 +82.0651 0.143459 +84.0444 0.262688 +85.0108 0.16807 +86.0059 100 +86.9899 0.59687 +89.0386 4.287134 +90.0465 0.17096 +91.0543 4.779213 +92.0495 0.506072 +93.0575 0.178103 +94.0414 0.524801 +94.0652 0.216502 +95.0492 18.319305 +96.0444 0.513251 +97.0106 0.153059 +102.0463 0.247414 +103.0543 0.445851 +104.0495 1.54811 +105.0336 21.043139 +105.0448 9.782918 +105.0573 1.255687 +106.0414 6.475121 +106.0652 2.346622 +107.0492 17.318454 +109.0107 0.693765 +111.0441 0.127364 +114.0009 11.548118 +115.0543 0.898192 +116.0497 1.59419 +117.0574 2.389465 +118.0651 0.553935 +119.0494 0.985595 +120.0444 0.261159 +120.0571 0.264426 +121.0285 0.241612 +122.06 0.651002 +128.0494 0.160747 +128.0621 0.498404 +129.0698 0.151388 +131.0492 0.202441 +132.0444 0.215771 +133.0523 3.989463 +134.0363 0.616695 +134.0602 2.276166 +137.0057 2.732989 +138.0312 1.986288 +139.0213 0.633682 +144.0557 1.34809 +146.0602 0.731613 +173.0298 0.210492 +178.0323 0.258415 +189.0244 0.196377 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.0151 1.525482 +51.0229 0.821081 +52.0182 0.145749 +53.0022 2.220421 +53.026 0.140021 +55.0179 0.294438 +63.023 0.389822 +64.0181 0.298566 +64.0307 0.189879 +65.0386 0.790798 +66.0464 0.170476 +67.0417 0.295831 +69.0135 0.625978 +71.0292 6.801777 +73.0085 0.454472 +74.0151 8.150826 +75.0229 58.820615 +76.0181 1.811341 +77.026 8.888854 +78.0338 1.833019 +79.0178 2.400792 +79.0417 1.177751 +80.0369 0.198831 +89.026 0.148226 +90.034 0.405417 +91.0417 0.39604 +93.0336 1.613173 +95.0292 18.953771 +96.0444 0.210052 +97.0523 0.153059 +98.0163 0.144643 +99.0241 1.174585 +102.034 0.140637 +103.0291 2.138258 +103.0417 0.663252 +104.0369 13.520847 +105.0448 9.867758 +109.045 0.154873 +111.0441 0.380351 +112.032 0.364442 +113.0398 37.591073 +116.037 0.732114 +117.0447 0.139036 +118.0525 0.199495 +120.0319 0.189171 +121.0399 0.766157 +122.0475 0.146471 +123.0243 12.716832 +123.0353 100 +124.0325 0.781487 +125.0387 0.23439 +130.0401 6.606718 +131.0241 1.087931 +131.0479 9.00782 +132.0557 1.04658 +133.0448 1.263127 +136.027 0.74014 +139.0541 0.299434 +140.0496 0.207162 +145.045 0.197974 +145.0511 0.142883 +146.0404 0.131615 +146.0525 0.273734 +150.0663 0.701043 +155.0605 0.215427 +157.045 2.343455 +158.035 0.122655 +158.0402 2.209009 +159.0428 4.02646 +160.0505 0.352756 +160.0618 0.136941 +163.0556 0.187876 +164.0496 0.511541 +170.0527 0.156593 +170.0601 0.191855 +171.048 0.167339 +172.0557 0.46646 +173.0512 0.881129 +174.0299 0.271374 +174.0714 0.258443 +179.0607 0.176412 +182.0404 0.53267 +184.0559 2.070746 +185.0635 0.511116 +186.0409 0.304443 +191.0326 1.620947 +195.0481 0.24559 +197.0511 0.195089 +199.0669 0.58508 +209.0511 0.260718 +210.0591 0.226649 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038507999988723896 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0077 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +50.0151 4.200164 +51.0229 2.40196 +52.0182 0.324699 +53.0386 18.378685 +54.0339 0.105662 +55.0179 1.38599 +57.0135 0.439074 +60.0244 0.651189 +61.0073 0.318379 +62.0151 0.970929 +63.0229 5.079666 +64.0307 0.165489 +65.0386 8.787594 +66.0464 0.516235 +66.9745 0.260109 +67.0543 0.250661 +68.9972 0.127275 +74.015 1.106605 +75.0229 3.892936 +75.971 0.313433 +76.0307 2.144573 +77.0385 19.934715 +78.0464 9.063437 +79.0542 1.34363 +80.0495 0.593929 +81.0136 0.165942 +81.0335 2.446687 +81.9372 0.15759 +82.945 91.25934 +86.0151 0.162089 +87.023 0.887123 +88.0307 1.333829 +89.0386 17.399942 +90.034 0.254563 +90.0464 2.065729 +91.0542 10.35177 +94.0413 0.668606 +95.0491 63.671186 +96.0443 0.125701 +98.0149 0.107471 +99.023 0.755933 +100.0308 0.16213 +101.0385 0.809735 +102.0464 15.090482 +103.0542 100 +104.0494 2.402986 +104.0619 0.642497 +105.0447 45.590738 +106.0418 0.360045 +106.0652 0.10237 +107.0291 1.368005 +107.0491 0.648961 +109.0449 0.149109 +109.0649 0.146022 +113.0385 2.818357 +114.0338 0.335094 +114.0464 1.356046 +115.0542 36.64422 +116.0495 2.572035 +116.062 0.384135 +117.0572 3.133206 +118.0412 0.308746 +118.0651 0.54869 +119.0492 0.434171 +120.0206 0.303043 +125.0386 1.022297 +126.0464 5.771453 +127.0542 3.189861 +128.0495 1.841877 +128.062 16.832528 +129.0447 1.975794 +129.0572 0.305867 +130.0652 40.352421 +131.0492 4.565331 +132.0568 0.562012 +133.0448 8.72438 +134.0603 0.363407 +140.0495 2.869409 +141.0574 0.277873 +142.0652 0.348424 +145.0648 1.161251 +146.0599 0.47879 +152.0495 0.380276 +153.0573 0.49809 +155.0604 2.846341 +170.0601 1.139376 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +50.0152 26.688041 +51.023 100 +52.0183 0.351229 +53.0023 1.14075 +53.0387 11.508256 +55.0179 0.899458 +59.9665 2.215594 +62.0185 2.929184 +62.9453 0.39858 +62.9995 2.49495 +63.023 2.069092 +64.0308 0.816604 +64.9788 0.345066 +65.0023 1.510793 +65.0386 1.95054 +66.0464 1.013019 +67.0543 1.083915 +68.9794 0.439139 +69.9872 0.308586 +74.0151 1.441828 +75.023 10.757732 +76.0182 4.634287 +76.0307 0.929297 +77.0386 30.800595 +78.0339 1.605474 +78.0464 0.96022 +78.9944 17.979848 +81.0101 0.313339 +81.0336 1.166248 +81.9872 0.264946 +92.0258 1.459232 +92.037 0.385711 +93.0101 2.783788 +94.0413 0.426986 +95.0493 38.370512 +96.0029 2.52073 +96.0446 0.976344 +97.005 1.045961 +102.034 3.84329 +104.0496 5.095734 +105.0449 23.267549 +108.0029 1.300468 +109.0108 1.221868 +120.0445 0.878104 +127.9928 0.339098 +130.0402 2.084608 +142.9929 1.811958 +151.9929 1.600613 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006536000000778586 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.079 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.0036 2.565582 +64.0068 0.608163 +64.0194 4.024549 +65.0146 3.733931 +65.9986 2.355353 +68.0017 0.49609 +74.0039 2.241111 +86.0036 0.347005 +87.0115 4.860964 +88.0068 1.557128 +88.0194 3.541565 +89.0146 2.292063 +90.0224 2.574224 +91.0064 0.656714 +92.0255 1.173986 +93.0095 0.471188 +93.0221 0.353831 +95.0252 2.981988 +101.0146 2.196182 +102.0225 11.214289 +103.0176 1.821387 +105.0332 0.692972 +106.0174 9.870341 +113.0148 4.768498 +114.0225 3.538159 +115.0303 62.068924 +118.0173 0.451436 +120.0091 0.381988 +128.0254 0.457943 +129.0334 100 +130.0174 2.179918 +132.0205 1.42142 +133.0283 33.605053 +136.0154 1.779511 +145.0285 2.094988 +147.0202 1.554853 +149.0233 5.520857 +156.0206 14.298114 +157.0283 70.229917 +158.0361 2.907665 +160.0155 15.138586 +173.0232 6.204878 +210.0363 0.372863 +224.04 0.379206 +235.0311 0.450702 +278.0375 0.642875 + +# SampleName = Danofloxacin +# InChI = InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) +# InChIKey = QMLVECGLEOSESV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04572000000280241 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.1561 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110010111010001001111110001011001100110101111001111000111111100111111101011111111111111000000000000000000000000000 +314.1664 1.044442 +358.1561 100 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00308800002812859 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1169 +# NumPeaks = 105 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0151 0.198429 +51.0229 0.462334 +53.0386 4.836265 +54.0338 0.132823 +55.0543 1.624753 +56.0131 0.354671 +56.0495 0.133512 +57.9871 0.4048 +58.995 8.31413 +59.9903 0.324101 +62.0059 0.588415 +63.0228 0.100288 +65.0386 2.33874 +66.0464 0.940747 +67.0417 0.124094 +67.0542 0.766358 +68.0131 9.130895 +68.0495 4.145291 +68.9793 0.474608 +69.0448 1.309004 +70.0652 16.33182 +71.0491 0.755774 +72.0807 0.311443 +72.9981 0.69356 +74.0059 5.324458 +75.023 0.101211 +75.0263 0.575169 +77.0386 2.310922 +79.0542 95.232257 +80.0494 0.507038 +81.0335 0.387306 +81.0573 0.390841 +82.0652 1.192416 +84.0808 0.347871 +85.0107 1.214908 +85.0397 0.107247 +86.0059 21.322423 +87.0264 16.450981 +89.0386 0.750351 +90.0465 3.764984 +91.0543 58.355 +93.0574 0.112346 +93.0699 0.140569 +94.0652 2.502917 +95.0492 4.832593 +96.0079 0.155424 +96.0444 1.673239 +97.0107 0.326145 +98.0602 0.44978 +99.0441 0.496695 +102.0465 0.129386 +103.0543 8.495002 +104.0494 1.065895 +104.0622 0.733033 +105.0336 0.194756 +105.0448 3.271466 +106.0652 100 +107.0493 0.183628 +109.0109 0.642939 +109.0762 1.132689 +110.06 0.582411 +113.0295 0.444498 +114.0009 12.501244 +114.0373 26.649016 +115.0543 1.941467 +116.0496 0.583216 +116.0623 0.178034 +117.0574 15.962054 +118.0414 3.146199 +118.0652 28.208651 +119.0493 0.970567 +119.0604 0.176566 +119.0731 0.169367 +120.0808 0.61614 +121.0108 17.998244 +122.0183 0.32752 +122.0601 0.535961 +123.0263 0.947805 +126.0372 0.176953 +128.0495 3.152507 +129.0448 0.43075 +129.0574 0.292292 +130.0652 5.817321 +131.0494 0.631185 +131.0731 0.593933 +134.0185 0.185151 +135.0263 2.448072 +137.042 1.515212 +137.0711 0.726285 +141.0482 0.172979 +142.0322 0.406628 +142.0657 0.11982 +145.0764 0.195592 +146.0601 4.669077 +147.0264 3.976693 +157.0763 0.350718 +158.0601 0.109304 +159.068 0.361763 +160.0426 0.489942 +162.0376 0.773263 +169.0761 0.352167 +172.0215 0.1249 +173.0296 1.631666 +174.0374 0.708594 +183.0918 0.145516 + +# SampleName = Diaveridine +# InChI = InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) +# InChIKey = LDBTVAXGKYIFHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1346 +# NumPeaks = 151 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110000011110001100010100010000111100111110011111111111000000000000000000000000000 +50.0151 15.856744 +51.023 23.615805 +52.0182 25.318729 +53.0134 2.555849 +53.0386 19.424513 +54.0339 100 +55.0179 4.821033 +55.0291 3.035389 +55.0416 5.479987 +56.0369 2.530263 +56.0495 0.29883 +61.0072 0.411893 +62.0151 2.926334 +63.0229 22.913848 +64.0182 2.552658 +64.0307 1.258381 +65.0022 1.043524 +65.0386 19.21098 +66.0212 1.938606 +66.0338 1.079503 +66.0464 1.720481 +67.0291 5.00658 +67.0416 2.385911 +67.0542 1.239438 +68.0242 3.742167 +68.0369 9.092281 +69.0322 0.252039 +69.0447 4.961153 +70.04 1.696849 +70.0525 0.236766 +74.015 1.980842 +75.0229 18.860618 +76.0181 2.545625 +76.0307 2.691554 +77.0385 38.469474 +78.0338 4.251779 +78.0464 6.111432 +79.029 13.415752 +79.0416 1.325159 +79.0542 10.142212 +80.0369 1.84062 +80.0494 3.12043 +81.0335 3.699112 +81.0447 46.391072 +82.04 1.804111 +82.0525 1.186458 +83.0477 4.226491 +87.023 2.301518 +88.0183 1.871463 +88.0307 1.158879 +89.0386 48.992863 +90.0339 6.071601 +90.0464 4.126162 +91.0417 3.258405 +91.0542 18.050073 +92.0495 2.374072 +93.0448 1.220507 +93.0574 1.437529 +95.0491 51.641548 +96.0443 2.757175 +96.0556 4.631597 +97.0636 0.438432 +98.0348 0.223431 +100.0181 1.56946 +101.0386 3.486232 +102.0338 3.517358 +102.0464 9.108014 +103.0417 2.062561 +103.0542 17.066406 +104.0494 8.843117 +105.0335 10.030908 +105.0447 43.626782 +106.0398 2.687257 +106.0526 0.971437 +106.0651 1.805947 +107.0492 9.882007 +108.0558 0.232637 +109.0509 6.001833 +110.0587 0.792052 +111.0664 0.259424 +113.0386 6.286238 +114.0338 6.737174 +114.0463 0.742889 +115.0417 2.657583 +115.0542 3.04171 +116.0495 11.520522 +117.0447 2.035443 +117.0573 7.162999 +118.04 0.358596 +118.0525 2.720746 +118.0651 2.670029 +119.0491 2.797101 +119.0604 1.282671 +120.0444 1.225899 +120.0556 1.251461 +121.0396 1.168407 +123.0665 3.365338 +124.0743 0.931507 +126.0339 1.015184 +127.0417 3.921514 +128.0494 8.575374 +129.0447 14.327669 +129.0573 0.855989 +130.0401 4.03688 +130.0526 0.391511 +130.0651 4.300274 +131.0493 2.472544 +131.0604 3.475979 +132.0442 0.800861 +132.0563 0.421632 +132.0679 0.334682 +133.0285 0.901758 +133.052 0.416577 +134.0599 1.550268 +135.044 0.761838 +135.0552 0.751438 +135.0667 0.290992 +136.0506 1.168659 +140.0496 2.853567 +141.0445 1.327272 +142.0526 4.067412 +143.0604 2.426483 +144.0443 0.42632 +144.0556 1.782745 +145.0759 0.196661 +146.0601 2.722683 +147.0665 1.645308 +148.0744 0.215124 +151.039 2.410958 +153.0447 1.579986 +154.0398 1.474927 +154.0525 0.255477 +155.0473 0.296458 +155.0606 1.440925 +156.0444 1.332359 +156.0556 0.420774 +157.0637 0.231052 +158.071 0.227188 +159.0553 0.234854 +159.0663 0.194267 +161.0822 0.925487 +168.0558 0.290754 +170.0711 0.400972 +171.0555 0.474677 +171.0664 0.36954 +172.0741 0.336301 +173.0822 0.758521 +182.0721 0.185648 +184.0747 0.213145 +185.0823 1.165733 +186.0662 0.29814 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011631999996097875 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.0915 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +61.9707 2.531478 +63.9625 49.271835 +77.9656 100 +79.9574 12.813458 +95.9762 1.871228 + +# SampleName = Triamterene +# InChI = InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) +# InChIKey = FNYLWPVRPXGIIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03064800003471646 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1149 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000010000000010000000000001111110001000000000000011010001100000000000011110000000010100010000101100101100001010011101000000000000000000000000000 +237.0875 0.289955 +254.1149 100 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00308800002812859 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1169 +# NumPeaks = 71 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +70.0652 6.673312 +71.0491 0.135934 +72.0808 0.106848 +74.0058 0.384202 +79.0542 1.061928 +84.0808 0.129617 +91.0543 0.945654 +96.0444 1.162659 +98.0601 0.184728 +99.0441 0.297694 +106.0652 100 +110.0601 0.157278 +114.0009 8.524995 +114.0373 2.321235 +114.055 0.769145 +116.0707 0.417013 +118.0652 1.801008 +119.0492 0.476258 +121.0107 0.619421 +122.0602 0.150299 +128.0529 0.151524 +128.0709 0.217826 +130.0652 0.150705 +131.0491 0.103985 +132.081 0.384586 +137.071 0.315723 +139.0865 0.183847 +141.0484 0.101624 +142.0324 0.208376 +142.05 0.298437 +146.0601 1.824906 +147.0263 0.571268 +160.0428 23.651662 +162.0371 0.41172 +164.0529 7.77902 +165.066 2.588065 +167.0813 0.18348 +169.0434 0.10378 +174.0551 23.753277 +178.032 0.182082 +183.0766 0.295694 +185.0712 0.119776 +187.0536 0.892873 +188.0614 0.54451 +189.0692 0.149292 +190.0323 0.563258 +192.0479 29.022239 +193.0609 1.697368 +197.0382 0.228742 +200.1072 0.421861 +205.043 0.158739 +206.0512 0.308839 +211.0715 4.03223 +215.0487 1.220303 +216.0841 0.154115 +218.0272 2.561771 +227.1183 0.111425 +231.0765 0.12012 +231.0951 0.110304 +236.0376 0.346219 +244.0793 0.135085 +259.0902 1.746003 +261.1059 0.332963 +277.1006 0.147947 +287.0853 0.596873 +288.0687 0.108752 +289.1008 0.571821 +305.0956 1.541949 +315.0797 0.13441 +333.0907 0.826386 +350.1167 0.294039 + +# SampleName = Danofloxacin +# InChI = InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) +# InChIKey = QMLVECGLEOSESV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04572000000280241 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.1561 +# NumPeaks = 245 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110010111010001001111110001011001100110101111001111000111111100111111101011111111111111000000000000000000000000000 +53.0022 1.895212 +53.0386 0.622414 +54.0339 0.447994 +55.0417 0.27785 +55.0543 1.948244 +56.0495 0.612374 +57.0573 0.394225 +58.0651 0.261321 +60.0245 0.109933 +65.0386 1.962891 +66.0464 0.308678 +67.0417 11.945938 +67.0543 1.327199 +68.0495 3.663647 +69.0573 0.111528 +69.0698 0.284202 +70.0652 10.31432 +74.0964 0.135478 +75.0479 0.107163 +79.0417 0.156296 +79.0543 1.089963 +80.0495 6.714197 +81.0574 5.172748 +82.0651 100 +83.0729 7.8666 +84.0808 3.413585 +93.0573 0.102602 +94.0652 6.145206 +95.0492 0.586859 +95.0606 0.104092 +96.0445 0.727831 +96.0808 4.085554 +97.0761 0.815124 +105.0449 0.359317 +107.0293 0.142297 +109.0449 0.244071 +115.0417 0.137781 +115.0542 0.558966 +116.0495 0.45519 +117.0574 0.345137 +122.0401 0.4198 +126.0466 0.121343 +127.0545 0.526903 +128.0496 0.573221 +128.0621 0.327329 +129.0449 0.315091 +129.0702 0.111679 +130.0653 0.239103 +132.0243 0.271813 +133.0449 1.579519 +134.0401 0.364811 +134.0603 0.141544 +135.0479 1.253364 +136.0559 0.925493 +140.0495 0.832555 +141.0575 0.549979 +142.0653 0.15592 +143.0608 0.113861 +144.0444 0.289726 +145.0323 0.102286 +145.0648 0.511022 +146.0401 0.837583 +146.047 0.118904 +146.0527 1.753728 +146.0593 0.140821 +147.048 0.315708 +147.0606 0.597803 +148.0558 1.660369 +149.0512 0.720244 +150.035 0.473705 +151.0429 0.536702 +152.0498 0.696476 +153.0577 0.138383 +154.0652 2.782907 +155.0605 1.339979 +155.0729 0.487449 +156.0683 0.327555 +156.081 0.156401 +158.0402 0.353913 +158.0601 0.153827 +159.0482 0.985464 +159.0607 0.141213 +160.0437 0.549196 +160.0558 2.559429 +161.0274 0.33904 +161.0513 1.136477 +161.0636 0.942654 +162.0353 0.660875 +162.0591 1.230875 +162.0714 0.367536 +163.0429 0.330009 +163.0669 0.355253 +164.0506 1.048823 +165.0702 0.496827 +166.0529 0.119702 +166.0655 0.302868 +167.0604 1.593533 +167.0729 0.318117 +168.0684 2.440299 +168.0807 0.276721 +169.0761 0.616273 +170.0602 0.616228 +171.0478 0.285873 +171.0555 0.276736 +172.0558 9.635321 +173.0516 1.370146 +173.0636 2.1996 +174.0351 0.975529 +174.0591 0.948344 +174.0713 1.590432 +175.0429 0.247849 +175.0669 0.800568 +176.0507 0.367762 +176.0746 0.12908 +177.0821 0.120485 +178.0427 0.506581 +178.0542 1.020899 +178.0663 2.690601 +179.0378 0.629324 +179.0606 2.253882 +180.0448 0.519677 +180.0684 0.335608 +180.081 0.333486 +181.0761 0.774571 +182.0398 0.149236 +182.0597 0.444111 +182.0843 0.300309 +183.055 0.11484 +183.068 0.117384 +183.0919 0.149236 +184.0558 0.382393 +184.0634 0.41274 +184.0756 0.22414 +185.051 0.14174 +185.0637 1.06788 +185.0714 0.374219 +186.059 1.385635 +186.0715 0.802359 +187.0303 1.938339 +187.043 0.717384 +187.0668 8.703506 +188.0143 1.822611 +188.038 0.115156 +188.051 0.576277 +188.0744 0.415119 +189.046 1.387893 +189.0824 0.38426 +190.0539 0.406915 +190.0665 0.121734 +191.0619 0.563783 +191.0731 0.412499 +192.0457 0.281778 +192.0686 0.375318 +192.0804 0.457237 +193.0538 0.269947 +193.0763 1.120596 +194.0838 0.326034 +195.0192 0.344761 +195.0318 0.11624 +195.0554 0.525081 +195.092 0.278045 +196.0628 0.439429 +197.0508 0.35033 +197.0706 0.518563 +197.1077 0.121764 +198.0587 0.66363 +198.0716 0.556949 +199.0667 3.962706 +200.0507 1.749799 +200.0746 1.129537 +201.0586 1.756362 +201.0823 0.84094 +202.0301 0.252425 +202.0541 0.380647 +202.0664 2.634197 +202.0903 0.715021 +203.0617 3.81493 +204.033 0.306345 +205.0536 0.69619 +205.0765 0.417226 +206.025 0.152849 +206.0839 0.385088 +207.0559 0.398651 +207.0917 0.28369 +208.0862 0.223523 +211.0668 1.061648 +212.0749 0.73048 +212.0871 1.777678 +213.0462 0.155995 +213.0824 1.504058 +214.0546 0.115442 +214.0666 0.475782 +214.0904 0.726582 +215.0253 5.957585 +215.0618 5.789427 +216.0696 0.450644 +217.041 2.502182 +217.0772 0.532563 +218.0488 1.337782 +218.0838 0.104995 +219.0919 0.667017 +220.0408 0.397627 +221.0482 0.129697 +221.071 0.623257 +221.1075 0.12768 +222.0441 0.104243 +222.0709 0.11198 +223.0506 0.129637 +223.0666 0.145774 +223.0868 0.257919 +224.0749 0.434989 +225.0823 0.469219 +226.0533 0.64254 +227.0617 2.523663 +227.0979 0.464764 +228.0533 0.299782 +228.0692 0.257799 +229.0772 1.037548 +230.085 0.15178 +231.0927 0.517555 +233.036 2.616284 +233.0481 0.275546 +234.0562 0.108879 +235.0516 1.335795 +235.0867 0.249249 +236.0593 0.433242 +236.0825 0.140415 +237.1025 0.355177 +238.0976 0.374912 +239.0615 0.301543 +239.0982 1.150205 +240.0701 0.241933 +241.0771 0.929542 +243.0566 0.302296 +244.0644 0.129637 +247.0519 0.54602 +253.0773 0.429389 +254.049 0.150516 +255.0566 15.365078 +256.0646 0.147234 +259.0514 0.136275 +273.0672 4.467541 +275.0824 0.112672 +278.0928 0.278015 +298.0983 0.105522 + +# SampleName = Triamterene +# InChI = InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) +# InChIKey = FNYLWPVRPXGIIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03064800003471646 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1149 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000010000000010000000000001111110001000000000000011010001100000000000011110000000010100010000101100101100001010011101000000000000000000000000000 +50.015 0.113401 +51.0229 0.232983 +53.0386 0.732454 +55.0291 1.522117 +63.0227 0.104407 +65.0134 0.562539 +67.0291 1.115137 +68.0243 0.393484 +77.0385 1.922281 +79.0541 0.433561 +80.0243 2.221989 +82.04 2.660537 +89.0386 2.144502 +91.0543 0.234442 +92.0244 12.04089 +95.0492 2.207962 +103.0417 1.46518 +104.0495 100 +105.0448 1.562791 +106.0651 0.271171 +107.0353 2.423161 +109.0511 0.258071 +114.0339 0.47669 +116.0495 31.575882 +117.0199 0.109294 +117.0573 0.846157 +122.0603 0.187135 +128.037 1.284065 +129.0448 2.365027 +130.0401 0.272259 +131.0605 4.737928 +132.0446 0.357078 +133.0761 0.217931 +134.0462 1.295875 +134.0601 2.094442 +139.0292 0.108803 +141.0448 34.622185 +142.0527 5.588146 +143.0605 26.309755 +144.0558 0.390341 +153.0448 1.213921 +156.0556 0.539705 +157.0394 0.163776 +158.0714 0.925499 +159.0554 0.666882 +161.0712 0.578855 +166.0401 1.256342 +167.048 0.230492 +168.0557 44.742518 +169.0511 0.275549 +169.0636 1.102861 +170.0714 0.484538 +171.0553 0.492296 +183.0667 8.821817 +184.0505 0.407444 +184.0746 0.447083 +185.0823 4.602972 +186.0663 1.729913 +193.051 5.300601 +194.0464 0.246048 +194.0587 0.235923 +195.0667 27.065354 +196.0507 0.108829 +210.0776 11.841736 +212.0933 3.859818 +213.0774 1.047513 +220.062 4.212483 +227.1042 0.948643 +235.0726 0.101304 +237.0885 21.556186 +238.0726 0.526243 +252.0992 0.350044 +254.1151 1.773799 + +# SampleName = Bromadiolone +# InChI = InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 +# InChIKey = OWNRRUFOJXFKCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00468400003228453 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.0707 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100010000001000010001000000000100000000001010100000011010011010000110000000001011100011010010110011110001010110101001111000000000000000000000000000 +60.9931 0.855875 +65.0397 0.134038 +78.9189 97.90429 +92.0263 0.104479 +93.0346 41.636246 +101.0397 0.126388 +108.0216 0.302329 +115.0554 0.412174 +117.0347 6.250775 +119.0502 0.545792 +121.0295 1.177289 +130.0424 1.056539 +131.0504 0.27306 +133.0294 0.432983 +135.0452 4.99524 +137.0244 13.518341 +141.071 1.921149 +143.0501 1.304362 +145.0295 0.657766 +145.0659 0.743559 +147.0453 0.842432 +153.0708 0.60595 +159.0451 0.115893 +161.0245 10.270681 +163.0402 0.130037 +169.0659 0.609163 +173.0608 1.123578 +179.0867 0.591712 +181.066 3.135462 +187.04 2.618892 +191.0865 0.327331 +193.102 0.123123 +195.0815 2.801576 +197.0608 2.021523 +199.0765 2.930984 +205.0659 0.309055 +206.0737 4.519456 +207.0815 5.550837 +209.097 0.132056 +219.0816 6.630572 +221.061 0.830323 +221.0973 9.232688 +222.0687 1.550644 +223.0766 5.73024 +225.0559 1.147366 +231.0818 0.133867 +237.0922 6.659347 +247.0763 1.474796 +249.0556 0.301405 +249.0921 1.104706 +250.0637 100 +251.0714 3.397664 +260.9921 0.750592 +263.0714 10.714715 +265.087 2.17857 +270.9765 0.360976 +272.9921 13.650822 +274.9719 0.155065 +275.0716 1.860888 +300.9869 0.110925 +349.0233 0.915535 +361.0612 0.109747 +363.0034 0.152708 +363.0405 0.10289 +375.0036 0.323973 +375.0396 0.354695 +377.0175 0.434685 +387.0389 4.539974 +405.0487 0.104453 +463.0707 1.725324 +479.0654 0.317625 +489.0499 1.112798 +507.0599 1.108485 +525.0706 13.000317 + +# SampleName = Flumequine +# InChI = InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +# InChIKey = DPSPPJIUMHPXMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0874 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000000000000000000100000000101010000000111010001010001100110100111001100000011110100011111101010111111111111000000000000000000000000000 +244.0769 30.062392 +262.0874 100 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015644000029624294 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0816 +# NumPeaks = 114 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0036 3.134027 +55.0189 1.457399 +56.9805 9.373619 +57.9758 13.472567 +58.996 0.299488 +59.9914 0.941874 +60.9754 13.701221 +63.9625 0.348004 +64.0193 0.28512 +65.0146 2.060112 +65.0398 0.420971 +65.9986 2.072675 +66.035 0.465695 +67.0302 3.525352 +70.9837 5.654 +70.9962 0.460736 +71.0252 0.383959 +71.9915 3.775848 +72.0093 2.042955 +72.9755 0.504695 +72.9994 6.114682 +73.0119 0.511295 +74.0072 5.80234 +74.9912 1.335734 +77.0397 0.463708 +78.0351 0.434554 +80.0507 1.348442 +81.9758 0.969424 +82.0173 0.296625 +83.0252 8.327236 +83.9914 2.494958 +84.0092 3.964756 +86.0071 1.175616 +87.0025 0.355389 +87.9864 0.419458 +90.0351 1.018943 +92.0507 2.36538 +93.0347 54.197813 +94.0298 0.31267 +95.0252 3.923878 +95.0504 5.979578 +96.9993 7.462813 +98.0071 0.442996 +99.9864 7.514029 +104.0382 0.335351 +105.0348 0.383904 +105.0458 1.764289 +106.0426 0.333455 +107.0616 23.415752 +108.0457 2.261071 +109.0772 2.735992 +111.0025 1.281255 +111.0201 4.012233 +111.9865 0.286014 +112.0227 0.394516 +116.051 0.545062 +117.0348 32.194681 +117.046 2.994457 +118.0301 24.803485 +119.0504 31.888356 +120.0457 100 +121.0296 1.304173 +121.0409 0.289296 +121.0774 0.259996 +122.0489 0.537787 +123.0453 22.448316 +123.9988 0.349208 +124.0227 2.05869 +125.0066 0.367003 +126.0385 0.926049 +126.9973 0.87002 +129.0132 1.315368 +129.0348 1.304301 +131.0378 15.269693 +132.0219 4.305011 +132.0458 3.073458 +132.0569 1.076248 +133.0297 4.803598 +133.041 0.829489 +134.0613 6.578371 +135.0566 29.354599 +137.0068 4.458274 +140.0178 0.536839 +142.0334 1.297901 +144.0457 15.518494 +146.0378 0.46245 +146.0615 0.962568 +147.0455 1.569694 +147.9991 1.445676 +148.0407 1.067807 +149.007 0.443889 +149.0247 0.513702 +151.0226 0.480446 +154.0209 0.283625 +154.9925 0.332197 +155.0379 1.662242 +159.0566 0.295531 +160.0412 0.34217 +161.0068 3.3596 +162.0024 0.540121 +167.0288 0.367878 +171.0567 2.7258 +172.0406 1.335168 +176.0174 0.349044 +181.0536 0.418273 +184.0519 0.967746 +188.0355 1.989625 +189.0435 3.047659 +195.0565 0.356173 +197.0723 1.848323 +211.0881 4.252192 +222.08 2.673272 +223.0877 2.300964 +224.0828 0.391489 + +# SampleName = Ethoxyquin +# InChI = InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 +# InChIKey = DECIPOUIJURFOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040227999988928786 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1539 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000011100000000000000000000011010001000100111000000110001100000001011001011100111111011110111111000000000000000000000000000 +134.0601 0.217462 +136.0757 0.238267 +148.0758 1.171124 +158.0965 0.126752 +160.0753 0.107268 +162.0914 0.855497 +172.1122 0.332386 +173.0964 0.231834 +173.1201 0.309248 +174.0915 0.377402 +174.1281 0.183569 +175.0994 0.24174 +176.1072 2.797586 +188.107 0.582866 +189.1149 0.938993 +190.1228 2.566702 +201.1273 0.141666 +202.1225 0.582107 +203.0945 0.118441 +203.1314 0.684728 +218.1541 100 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03235600001971761 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0962 +# NumPeaks = 91 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0151 0.127834 +51.0229 0.153102 +53.0022 0.541296 +53.0386 0.967513 +53.9975 0.161295 +54.0338 0.134492 +54.0465 0.117761 +55.0179 0.138823 +56.0132 0.146673 +56.0495 0.357127 +57.9872 0.765239 +58.995 23.967089 +65.0386 1.021815 +66.0339 0.301687 +68.0495 20.406125 +68.9794 1.552478 +68.9971 0.115866 +69.0335 0.375555 +69.0447 0.240736 +69.9924 0.406256 +70.0288 0.464885 +70.0651 0.533719 +74.0059 0.465751 +77.0385 0.852861 +78.0464 8.343515 +79.0542 2.464029 +80.0494 0.506714 +81.0335 0.624369 +82.0414 1.680238 +82.0652 0.273524 +84.0445 0.285798 +85.0107 0.336346 +86.0059 100 +86.9901 0.534583 +89.0387 0.867244 +91.0543 2.203402 +92.0494 0.457876 +93.0575 0.139543 +94.0651 0.485238 +95.0492 4.851702 +96.0444 0.102719 +97.0107 0.268556 +97.0285 0.423659 +102.0009 0.400269 +102.0464 0.11905 +104.0494 0.149296 +105.0336 6.543404 +105.0448 1.595098 +106.0414 11.537364 +106.0652 3.470268 +107.0492 11.550782 +109.0107 0.422488 +109.0285 0.30924 +109.0762 0.162745 +110.0363 0.309081 +110.0602 0.136775 +112.0217 0.269201 +114.0009 51.796313 +116.0495 1.203903 +117.0574 0.713675 +118.0653 0.26976 +119.0491 1.122699 +120.0445 0.255233 +120.057 0.798646 +122.0601 1.485081 +126.0373 0.130924 +130.065 0.130288 +132.0444 0.10311 +133.0284 0.430834 +133.0523 4.208378 +134.0363 5.597789 +134.0601 6.69011 +135.0553 0.13809 +136.0216 0.111445 +137.0057 2.301158 +137.0236 0.270522 +138.0313 2.33031 +139.0213 3.118536 +144.0446 0.149568 +144.0558 1.424117 +145.065 0.153991 +146.0602 0.754359 +151.0214 0.117877 +158.0272 0.365994 +162.055 0.14867 +163.0212 0.394046 +170.0602 0.138982 +173.0297 0.13361 +178.0325 0.789785 +189.0244 0.257488 +212.0342 0.357907 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +63.9433 0.147586 +91.0414 0.113028 +109.0105 1.680921 +123.0135 0.332452 +124.034 0.337929 +135.0135 4.260774 +136.0214 1.262639 +149.0293 0.277973 +150.0368 0.230023 +165.9779 0.35053 +166.9855 100 +182.009 65.277702 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +77.0388 0.312129 +152.0624 0.128446 +326.0701 0.108573 +327.0781 100 + +# SampleName = Albendazole Sulfone +# InChI = InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = CLSJYOLYMZNKJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.049039999964861636 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0711 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000001010100111100110100000101011101010000100001001100011001100010101101111111111000111101111110101011111101011111111111000000000000000000000000000 +50.0035 16.933996 +64.0193 100 +65.0145 9.261755 +65.9985 2.031588 +74.0037 12.886544 +77.0143 1.164305 +86.0035 4.39396 +87.0113 3.649088 +88.0066 4.482037 +88.0192 30.790766 +89.0144 4.818996 +101.0144 1.649604 +102.0222 1.041437 +113.0144 4.08819 +115.0302 60.433578 +129.0333 9.673355 +156.0203 17.405059 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 313 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +56.0495 4.120987 +57.0573 0.574987 +58.0652 33.15164 +67.0417 0.390686 +68.0131 0.359806 +68.0495 0.202595 +70.0652 20.792956 +71.073 1.019962 +72.0808 5.170699 +80.0495 0.124212 +82.0652 6.074239 +83.0604 0.879027 +83.073 0.144207 +84.0808 1.815709 +85.0761 0.786401 +85.0886 0.719541 +89.0386 0.205185 +95.0603 0.110402 +97.0761 3.270137 +98.0839 2.475289 +99.0917 0.402484 +103.0543 0.143846 +107.0292 0.183566 +109.0449 1.675413 +110.0402 0.478919 +115.0543 0.42921 +116.0495 0.897924 +117.0572 0.762891 +121.045 0.886359 +122.0402 0.620572 +123.024 0.452495 +123.0354 0.107564 +123.0606 0.343233 +124.0559 0.112943 +128.0496 1.638576 +130.0652 0.975323 +131.0606 0.195267 +133.0449 0.904325 +134.0401 1.503497 +134.0601 0.693582 +135.048 1.113868 +136.0559 2.723981 +137.0637 0.166487 +138.0352 0.440181 +141.0578 0.117104 +142.0654 0.4588 +144.0449 0.164037 +144.0559 0.427117 +144.0809 1.129248 +145.0762 0.110075 +146.0401 0.156848 +147.0246 0.121451 +148.0558 5.215076 +149.0401 0.116894 +149.0511 0.19414 +149.0635 0.338678 +150.0353 0.343086 +150.0717 0.559818 +151.0671 0.190263 +152.0505 0.579332 +154.0657 0.436599 +155.0605 2.636405 +156.0444 0.731979 +156.0684 0.117462 +156.0812 0.54214 +157.0761 0.680083 +158.0404 0.601252 +158.0966 0.176047 +160.0559 0.51174 +161.0512 0.827567 +162.0353 1.046259 +162.0716 0.681379 +164.0507 1.028946 +165.0826 1.080651 +169.0763 0.378697 +170.0841 0.625881 +172.0999 0.566309 +173.0511 0.353573 +173.1073 0.706999 +174.0592 0.508724 +175.0668 2.721002 +176.0508 1.365062 +176.0749 0.164566 +176.0873 0.178665 +177.0462 0.117817 +177.0827 0.154929 +178.0664 0.191111 +178.0904 0.138387 +180.0457 2.491027 +181.0765 0.108163 +183.092 0.148873 +184.0564 0.227718 +184.0633 0.169772 +185.0509 0.812842 +185.1075 14.70248 +186.0347 0.100384 +186.059 0.448167 +186.0717 0.131793 +187.067 0.102378 +189.046 0.147631 +189.0825 0.173883 +190.0653 0.329151 +191.098 1.283718 +192.106 0.590897 +194.0616 0.185814 +196.0997 3.309463 +197.0766 0.111556 +198.0716 0.55044 +201.0518 0.820912 +201.0661 2.045253 +203.0617 4.081062 +204.0813 0.321314 +205.0766 0.154993 +205.1139 0.913843 +209.0639 2.918526 +210.0716 2.189406 +211.0795 0.710086 +213.1021 0.183472 +216.0622 0.544068 +219.0569 0.354482 +219.093 0.760131 +220.0554 0.133063 +221.0725 1.513119 +222.0716 2.356172 +223.067 1.302213 +223.0793 0.416395 +224.087 2.09445 +225.0825 2.855558 +226.0468 0.329513 +227.0542 2.201068 +228.0622 3.239482 +229.0699 3.938751 +230.0661 0.109404 +230.0781 0.444721 +231.049 0.103499 +231.0732 0.147932 +234.0716 1.094769 +235.0672 0.467325 +235.0795 0.886189 +236.0509 1.18108 +236.0623 0.101711 +236.0747 0.969592 +236.0873 1.184356 +237.0586 0.598306 +237.0827 2.861688 +237.0944 0.281532 +238.0667 4.277578 +239.0545 0.332502 +239.0745 0.277867 +240.0622 2.458774 +241.0579 0.361068 +241.0698 4.742874 +242.0777 5.238883 +243.0733 1.744862 +243.0922 0.15002 +244.0809 0.380313 +245.0645 0.10759 +248.0748 0.839065 +248.0874 0.298035 +249.0699 0.345744 +249.0824 3.459604 +250.066 0.32791 +250.0777 0.603884 +250.0904 3.613767 +251.0743 0.334759 +251.0982 4.518059 +252.0821 1.010059 +252.1049 0.120771 +253.0776 0.534925 +254.0653 0.379015 +254.078 0.73181 +255.0495 1.036616 +255.0729 2.303538 +255.086 0.891429 +256.0571 11.744819 +256.0805 1.038947 +257.065 5.369279 +257.0881 2.560416 +258.0728 4.166852 +259.0867 0.45118 +260.0747 0.899203 +261.0826 3.081583 +262.0779 0.874688 +262.0906 1.206999 +263.0853 2.715961 +263.0983 5.925616 +264.046 1.715826 +264.0697 0.226516 +264.1056 2.665197 +265.0777 1.279727 +265.1009 1.038191 +265.114 1.809065 +267.0728 0.747554 +268.0573 0.465068 +268.0805 0.79859 +269.0646 0.43054 +269.0888 4.814913 +270.0598 0.510558 +270.0728 1.219449 +270.0964 3.297503 +271.0675 0.941107 +271.0805 6.287357 +271.1048 1.061477 +272.0754 0.768666 +272.0886 3.066299 +273.0833 1.0229 +274.0903 0.344279 +275.0852 0.106693 +275.0982 0.681027 +276.0695 0.309435 +276.0934 1.165239 +276.1065 0.527451 +277.0632 0.139891 +277.0776 1.835351 +277.1012 2.795344 +277.1143 0.718387 +278.0726 1.890924 +278.0853 1.299279 +278.109 7.068817 +279.0931 20.96203 +280.1247 2.537797 +281.0887 8.819736 +282.0564 1.975938 +282.0726 2.237995 +282.0972 0.330291 +283.068 7.156688 +283.1041 1.248774 +284.0522 2.198665 +284.0757 2.718721 +285.0837 14.878647 +288.0937 0.118436 +289.0546 0.536231 +289.0773 0.456617 +290.0725 0.929644 +290.1089 4.469891 +291.0803 3.47245 +291.0935 1.471556 +291.1169 6.377582 +292.0883 1.676117 +292.1016 0.257483 +292.1243 0.760871 +293.0724 1.130654 +293.0958 1.754895 +293.1092 0.962078 +294.1039 0.110438 +296.0758 0.169485 +297.0837 7.074145 +298.0914 0.441188 +299.0994 100 +302.0626 2.072378 +303.0931 0.425333 +304.0882 1.121927 +304.1246 2.019266 +305.0726 2.286702 +305.095 1.148607 +305.1112 0.189138 +305.1327 3.67107 +306.0675 2.880665 +306.104 8.844026 +306.1404 16.994191 +307.0879 0.502281 +307.1484 0.678363 +308.1198 1.094391 +309.0842 0.155136 +310.0782 0.532635 +311.0626 2.81228 +311.0851 3.13136 +311.0998 1.47922 +311.1216 0.941595 +313.0777 0.113467 +313.1151 0.857311 +315.07 0.180246 +317.073 0.889949 +318.0676 1.840177 +318.1038 1.16967 +318.1403 0.436667 +319.0727 1.451917 +320.083 0.152502 +320.1195 0.948288 +323.0827 0.917898 +324.0778 1.402419 +324.0949 0.647175 +324.1128 1.422428 +325.079 3.520532 +325.099 0.5222 +326.1101 0.478205 +326.1468 1.241308 +329.0736 2.845144 +332.0836 0.348918 +332.1202 0.586255 +333.1273 0.923105 +334.0991 4.17402 +334.135 4.306984 +335.0827 0.447219 +336.0781 1.184491 +336.1507 0.437501 +338.074 0.97962 +338.111 0.181106 +338.1466 1.828156 +339.0816 6.391855 +339.1166 2.144656 +343.0892 2.680033 +346.0983 0.403193 +352.0892 1.899995 +352.1096 1.650243 +353.0976 0.745281 +354.1052 3.223007 +356.1568 0.346727 +362.1304 2.371287 +367.1124 0.401295 +380.1411 0.959251 +382.1364 12.359687 +400.1471 17.15345 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 257 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +50.0151 4.267201 +51.023 7.229553 +52.0183 2.811555 +53.0023 37.049685 +53.0387 5.498954 +54.0339 0.747124 +55.0178 1.185258 +55.0416 0.531105 +56.0495 19.446124 +57.0136 15.049984 +57.0573 1.897837 +58.0652 5.301309 +59.0292 1.120179 +61.0073 1.341851 +62.0151 5.13582 +63.023 21.400136 +64.0182 0.524114 +64.0308 0.489317 +65.0386 4.823638 +66.0464 0.388624 +67.0417 1.311404 +68.0057 0.557565 +68.0495 2.809436 +69.0448 0.479514 +70.0213 2.075106 +70.0652 11.168491 +71.0292 1.425 +72.0808 1.357664 +74.0151 6.01767 +75.023 41.508357 +76.0182 2.623626 +76.0307 2.778288 +77.0022 2.140141 +77.0386 9.214128 +78.0339 4.109408 +78.0464 4.369135 +79.0417 0.63134 +80.0496 1.667746 +81.0136 7.823193 +81.0335 0.678099 +82.0089 2.244193 +82.0214 1.527922 +82.0651 1.227981 +83.0292 24.654271 +84.0372 3.875559 +84.0809 0.680004 +86.0151 2.233621 +87.0104 1.615105 +87.023 7.02491 +88.0182 4.469731 +88.0309 4.947403 +89.0386 47.435122 +90.0339 3.203825 +90.0465 4.96672 +91.0179 1.219179 +91.0417 0.612013 +91.0543 4.386061 +92.0257 0.483448 +92.0495 1.324677 +93.0136 3.161007 +94.0214 9.526489 +95.0292 2.819781 +95.0492 12.430234 +96.0244 0.583789 +96.037 6.406577 +96.0444 4.378143 +97.0323 1.283881 +97.0449 1.459853 +98.0152 1.633408 +99.023 10.455313 +100.0183 7.609733 +100.0308 1.614984 +101.026 1.420742 +101.0387 8.159963 +102.0338 4.48356 +102.0465 14.784148 +103.0415 2.251033 +103.0543 5.216139 +104.0495 3.835609 +105.0136 4.00759 +105.0449 8.412808 +105.0573 0.534983 +106.0087 0.665944 +106.0214 5.761042 +107.0293 100 +108.0245 17.518607 +108.037 18.500355 +109.0323 1.681286 +109.0449 14.79607 +110.0402 1.447648 +112.0185 1.466788 +112.0319 2.024027 +113.0261 2.270482 +113.0387 9.411722 +114.034 21.208046 +114.0464 2.387976 +115.0418 8.535846 +115.0544 18.156049 +116.0496 8.906947 +117.0574 4.73576 +118.0287 1.980407 +118.0416 0.470522 +119.0293 1.549427 +119.0493 7.687533 +120.0246 1.518029 +120.0371 16.685273 +120.0443 1.189108 +121.0323 13.785805 +121.045 3.543075 +122.0402 10.271327 +123.0354 8.443841 +123.048 1.913148 +124.0184 1.998051 +124.0559 0.495706 +125.0388 5.957896 +126.0341 9.870987 +126.0465 7.2656 +127.0289 0.482976 +127.0418 5.724998 +127.0543 8.130932 +128.0496 30.702548 +128.0622 6.522747 +129.0448 29.469152 +129.0574 6.438612 +130.0402 3.594582 +130.0653 4.700866 +131.0293 4.685776 +131.0367 1.528123 +131.0605 0.563209 +132.0246 26.532088 +132.0373 2.398869 +132.0444 2.391185 +133.0324 10.395373 +133.0449 20.689429 +133.0526 1.620311 +134.0402 29.986129 +134.0602 3.42366 +135.048 21.488027 +136.0195 1.363176 +136.0323 0.34528 +136.056 2.312462 +138.0111 0.605573 +138.0343 2.27581 +139.0292 2.292081 +139.042 0.499363 +139.0543 2.26425 +140.0496 16.565035 +141.045 2.375477 +141.0574 7.913519 +142.0291 1.378763 +142.0528 2.0581 +142.0652 2.564217 +143.0494 0.612518 +143.0609 0.412631 +143.073 0.496404 +144.0246 0.466899 +144.0372 0.706379 +144.0446 3.002576 +144.0557 2.439383 +144.0806 0.402046 +145.0324 1.711606 +145.0451 1.827935 +145.065 4.572435 +146.0402 19.265248 +146.0528 15.170605 +146.0601 3.430506 +147.0356 5.195216 +147.048 12.354169 +147.0608 1.644919 +148.0559 45.496636 +149.0513 1.895641 +150.0353 4.289284 +150.0588 0.697976 +151.0429 3.013646 +152.0504 7.329092 +152.0622 0.555199 +153.045 4.333885 +153.0573 3.082463 +154.0402 9.206868 +154.0653 21.36575 +155.0605 20.95798 +156.0446 1.284422 +156.0683 3.224072 +157.0395 0.609678 +157.0451 2.614938 +157.0523 1.327065 +158.0402 11.526196 +159.0355 0.639023 +159.0482 5.519938 +159.0549 0.953778 +160.0434 6.072808 +160.0558 5.058594 +161.0274 1.278609 +161.0514 15.215428 +161.0631 2.615422 +162.0352 3.81331 +162.0462 3.995534 +162.0586 0.661129 +163.0432 0.560199 +163.0555 0.506543 +164.0507 5.783644 +165.0451 0.601543 +166.0529 3.793218 +166.0653 1.28119 +167.0607 3.541608 +167.0729 2.602199 +168.0085 0.338009 +168.0441 0.342778 +168.056 0.640837 +168.0684 2.206127 +168.0811 0.470145 +169.0517 0.563925 +169.0762 1.17439 +170.0603 1.80322 +171.0482 1.792085 +171.0551 0.438758 +172.0559 31.154277 +173.0512 11.56299 +173.0634 4.46933 +174.0353 4.760201 +174.0591 8.098714 +174.0718 2.019201 +175.0432 0.38622 +175.0668 3.223683 +176.0511 2.451999 +176.0746 0.676212 +177.0584 0.720657 +178.0301 0.305191 +178.0661 0.469775 +179.0382 2.67997 +179.0607 2.375867 +180.0459 0.52508 +180.0685 0.606443 +181.0763 2.700417 +182.0605 0.435395 +184.0558 2.235479 +185.0512 1.454529 +185.0637 2.834979 +186.0591 2.703348 +186.0718 0.509399 +187.0306 0.48583 +187.0431 0.635464 +187.0669 3.987504 +188.0151 0.371552 +188.0261 0.416294 +188.0509 1.443305 +189.0464 1.592017 +193.0765 1.217549 +195.056 0.442205 +199.0668 0.604188 +200.0511 3.313344 +200.0749 0.465009 +201.0587 1.627612 +201.0826 0.620261 +202.0669 0.573885 +203.0619 1.467075 +215.0621 0.441125 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03235600001971761 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0962 +# NumPeaks = 83 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +53.0022 0.437176 +53.0386 0.227509 +54.0465 0.252911 +56.0494 0.129929 +57.9872 0.318968 +58.995 10.407582 +65.0386 0.261338 +66.0339 0.215253 +68.0495 28.133193 +68.9793 0.455679 +68.9972 0.109007 +69.0335 0.613907 +69.0447 0.14898 +69.9923 0.111613 +70.0288 0.117559 +70.0651 0.787395 +74.0059 0.498837 +77.0385 0.370293 +78.0464 2.220935 +79.0542 1.017425 +80.0495 0.283325 +81.0335 0.326501 +82.0414 1.123606 +82.0652 0.390852 +84.0444 0.271691 +85.0107 0.108191 +86.0059 71.999895 +86.9899 0.382131 +89.0386 0.225856 +91.0543 1.16442 +92.0496 0.37145 +94.0652 0.627171 +95.0492 2.116402 +96.0444 0.107832 +97.0107 0.275089 +97.0285 0.477671 +99.9853 0.11712 +102.0009 0.845704 +105.0336 1.917228 +105.0448 0.453789 +106.0414 8.696726 +106.0652 3.02972 +107.0492 7.429193 +108.0444 0.124132 +109.0106 0.126583 +109.0285 0.241902 +109.0763 0.456565 +110.0364 0.106131 +110.0601 0.243724 +112.0216 0.832232 +114.0009 100 +116.0494 0.744627 +117.0574 0.440247 +119.0492 1.260985 +120.0444 0.122881 +120.0572 0.442963 +121.0285 0.276372 +122.0601 1.955042 +126.0372 0.290905 +129.0701 0.115791 +131.0492 0.119761 +133.0285 0.750559 +133.0523 3.746091 +134.0363 13.539976 +134.0601 10.254285 +135.044 0.367938 +135.0553 0.283996 +137.0057 1.57602 +137.0234 0.133775 +138.0314 1.197216 +138.0548 0.104571 +139.0213 5.203139 +144.0559 1.101843 +146.0603 0.819675 +147.0678 0.129039 +152.0166 0.122108 +158.0272 1.624054 +162.055 0.312505 +163.0214 0.866642 +173.0297 0.106041 +178.0322 0.909082 +190.032 0.116028 +214.0629 0.116405 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03235600001971761 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0962 +# NumPeaks = 61 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +53.0022 0.13938 +58.995 2.303987 +68.0495 19.366661 +69.0335 0.331478 +70.0651 0.569686 +74.0059 0.390706 +78.0464 0.22874 +80.0495 0.147579 +81.0336 0.136413 +82.0412 0.242749 +82.0651 0.142737 +86.0059 23.336174 +91.0543 0.216714 +94.0652 0.320564 +95.0491 0.481308 +97.0285 0.405652 +98.0601 0.199575 +102.0008 0.332019 +105.0335 0.324773 +106.0413 1.724666 +106.0652 1.005321 +107.0491 2.35372 +108.0445 0.131141 +109.0761 0.182668 +112.0216 0.794807 +114.0008 100 +116.0494 0.180387 +119.0491 0.627383 +120.0444 0.155173 +120.057 0.17209 +122.0601 1.31278 +126.0372 0.200099 +133.0285 0.696401 +133.0522 1.346282 +134.0363 13.444248 +134.0601 8.176575 +135.044 0.43065 +135.0553 0.249553 +137.0056 0.636549 +137.0711 0.148967 +138.0313 0.19816 +138.0549 0.268977 +139.0213 2.927703 +140.0165 0.314728 +140.0342 0.418409 +144.0559 0.180547 +146.0603 0.441595 +151.0214 0.157511 +152.0165 0.168813 +153.037 0.194149 +158.0271 3.571211 +162.0549 0.265681 +163.0213 0.880424 +166.0322 0.630129 +178.0322 0.510163 +180.0478 0.214919 +190.0496 0.15805 +194.0271 0.30403 +214.0625 0.314232 +228.0656 0.132258 +241.0373 0.152642 + +# SampleName = Fentanyl +# InChI = InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 +# InChIKey = PJMPHNIQZUBGLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951599995843935 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.2274 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010000110000010000010100000000011101001100110010011001101011000101101101001111010111111000000000000000000000000000 +50.015 0.187178 +51.0227 0.284551 +53.0386 1.38913 +55.0542 1.712599 +56.0495 0.598297 +57.0335 0.644244 +65.0384 0.214327 +67.0542 0.424854 +69.0698 0.436356 +77.0385 3.380003 +79.0542 21.362595 +81.0333 0.158488 +82.0651 0.153845 +84.0807 0.844818 +91.0542 1.319932 +93.0698 0.102284 +94.0651 1.257292 +95.0491 4.693743 +96.0807 0.118183 +103.0542 15.83875 +104.0495 0.186485 +104.0618 0.187227 +105.0698 100 +115.0542 0.821682 +117.0572 1.293587 +117.0698 0.804307 +118.0649 0.161143 +119.0732 0.190579 +119.0858 0.162343 +120.0808 0.649675 +128.0619 0.13113 +129.0699 0.187995 +130.0651 0.801512 +131.0729 0.314769 +132.0807 2.505203 +134.0963 0.307052 +144.0807 0.195352 +146.0963 0.66976 +184.1121 0.113632 +186.1275 0.208409 +188.1433 0.519558 + +# SampleName = Albendazole Sulfone +# InChI = InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = CLSJYOLYMZNKJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.049039999964861636 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0711 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000001010100111100110100000101011101010000100001001100011001100010101101111111111000111101111110101011111101011111111111000000000000000000000000000 +50.0036 4.166742 +64.0193 42.331747 +65.0145 4.372938 +65.9985 1.907683 +74.0038 3.085065 +77.0147 0.495179 +86.0036 0.451238 +87.0115 3.630852 +88.0066 1.61869 +88.0192 24.274622 +89.0145 0.867842 +90.0224 0.615392 +101.0145 0.866827 +102.0223 5.657417 +103.0175 1.569042 +106.0173 0.46575 +113.0146 3.230615 +114.0222 0.361479 +115.0302 100 +119.0251 0.378108 +129.0333 46.311966 +133.0281 4.378743 +149.0231 0.554527 +156.0204 24.672939 +157.0281 5.841779 +160.0151 0.894881 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +58.0652 2.485994 +70.0651 0.641114 +72.0808 0.616743 +84.0808 0.513968 +85.0885 0.120803 +258.0723 0.23409 +273.083 0.224239 +281.0888 0.168375 +285.0835 2.270447 +293.1083 0.129931 +299.0993 28.774121 +306.1399 0.182098 +308.1198 0.313 +311.0984 0.325464 +313.1149 0.417224 +325.1152 0.118726 +327.1178 0.123995 +336.1509 1.354635 +339.1185 0.156457 +354.1414 4.0465 +356.1571 100 +362.1298 0.292905 +380.1408 0.112479 +382.1364 57.229949 +400.1469 98.001993 +401.1501 0.182402 +402.1501 0.145877 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +166.9854 1.489838 +182.0089 100 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +50.015 1.76979 +51.0228 0.739057 +52.0181 0.879233 +52.0307 0.351333 +53.0022 0.767479 +53.0385 2.235399 +53.9974 0.117796 +54.0463 1.736274 +57.9871 4.71971 +58.995 0.120411 +59.9664 0.11619 +61.007 0.144739 +62.015 0.471431 +63.0228 12.235687 +63.9435 17.937425 +64.0307 11.96777 +65.0385 100 +66.0463 3.609552 +68.9792 30.099633 +69.987 9.057164 +70.9949 2.51129 +71.9901 0.164986 +72.0027 0.364443 +75.0227 0.32541 +76.018 0.375641 +76.0306 4.571897 +77.0384 4.879225 +78.0336 0.41064 +78.0464 0.108094 +78.967 0.106135 +79.0415 2.050028 +81.0333 0.729004 +81.987 12.068952 +82.9948 1.462778 +84.0027 3.955983 +90.0337 2.404397 +91.0416 22.135469 +92.0368 0.368258 +92.9792 2.064307 +94.0412 1.000708 +94.9949 8.049939 +95.049 7.196863 +96.0027 44.537965 +97.0105 0.887603 +98.0058 0.305879 +99.9435 0.180116 +101.9465 1.383412 +103.0415 7.824436 +105.0446 4.476415 +106.9948 1.287278 +108.0027 22.920866 +109.0105 69.680451 +121.0103 0.1008 +122.0057 7.752523 +123.0135 44.137501 +127.0211 0.120835 +127.9925 3.189425 +132.9978 0.168415 +134.0057 2.00736 +135.0135 24.332723 +137.0166 0.307409 +138.9669 0.850522 +139.9747 7.026933 +140.9699 1.70605 +165.9778 2.358893 +166.9856 13.555987 + +# SampleName = Dichlorophen +# InChI = InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 +# InChIKey = MDNWOSOZYLHTCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008920000027501374 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.9985 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +65.0032 0.388896 +91.019 25.138963 +126.9957 100 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03235600001971761 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0962 +# NumPeaks = 54 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +58.995 0.497182 +68.0495 14.432765 +69.0335 0.119176 +70.0652 0.355112 +74.0059 0.158704 +86.0059 4.706082 +94.0651 0.211006 +97.0285 0.229902 +98.0601 0.217897 +102.0009 0.175699 +106.0414 0.107661 +106.0652 0.185049 +107.0492 0.837399 +109.0761 0.17241 +112.0217 0.313508 +114.0009 100 +119.0492 0.218391 +122.0601 0.814938 +126.0372 0.158018 +126.0549 0.172747 +133.0285 0.35419 +133.0524 0.426938 +134.0363 9.55595 +134.0601 5.318244 +135.0441 0.518075 +135.0553 0.159622 +137.0055 0.405336 +137.071 0.169191 +138.0549 0.210897 +139.0214 0.927023 +140.0165 0.576674 +140.0343 1.842171 +146.0603 0.20561 +150.0548 0.191997 +151.0213 0.133545 +152.0167 0.167705 +153.0369 0.159849 +158.0272 6.061987 +162.0549 0.255305 +163.0212 0.581868 +166.0322 1.034783 +170.0271 0.131483 +178.0322 0.360563 +180.0479 0.736106 +190.0499 1.042144 +194.0272 0.725466 +206.0267 0.219887 +207.0349 0.574563 +214.0625 0.205983 +228.0655 0.230676 +230.0636 0.163965 +241.0372 0.177137 +256.0606 0.342927 +303.0795 0.137019 + +# SampleName = Ethoprop +# InChI = InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 +# InChIKey = VJYFKVYYMZPMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015522000012424542 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0637 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000000000001000000100000000000001000100100101100100000101010100000001001000001110001010101100010000000000000000000000000000 +53.0023 0.520525 +63.0264 0.565144 +64.9784 0.385354 +67.9893 0.186614 +77.042 13.161533 +96.9509 14.560705 +97.9586 0.107112 +102.9767 0.147241 +105.0733 0.231736 +110.9666 0.305162 +112.9281 1.855185 +114.9614 35.182527 +119.0891 0.12781 +120.9873 0.735861 +123.0206 0.428997 +124.9822 1.549973 +128.9772 0.339704 +130.9386 100 +138.9978 6.421652 +148.9493 0.32572 +154.9751 1.041655 +158.97 2.66405 +172.9857 26.948614 +201.017 1.220791 +215.0326 1.140071 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011631999996097875 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.0915 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +61.9707 0.178647 +63.9625 0.746138 +77.9656 100 +79.9574 0.968107 +79.9812 0.693863 +80.9652 1.069149 +83.0138 0.145075 +85.0296 0.125028 +89.9656 0.222793 +94.0299 0.100813 +95.9762 13.154872 +96.9601 0.298266 +97.0296 0.156675 +98.0248 0.274232 +110.0249 0.331409 +112.0405 0.372645 +122.0249 0.354377 +124.0405 0.456316 +125.0245 0.161772 +128.0354 0.129621 +140.0355 0.200187 +161.9869 0.311833 +203.9975 0.111057 +280.0505 0.167777 +338.092 4.489903 + +# SampleName = Varenicline +# InChI = InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 +# InChIKey = JQSHBVHOMNKWFT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023415999976350577 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.1182 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000011000000001000100100010001000001010110001000000100000001110010010000000011000101100101101011010011101000000000000000000000000000 +50.015 0.163664 +51.0229 0.163115 +53.0386 0.156791 +62.0149 0.156597 +63.0227 0.928496 +65.0386 1.376876 +68.0495 0.135502 +75.0228 0.150297 +76.0308 0.163811 +77.0385 0.365588 +88.0308 0.454702 +89.0386 2.931009 +90.0465 3.809738 +91.0543 3.362656 +92.0495 0.161208 +95.0492 0.506302 +102.0338 0.435545 +102.0465 0.74706 +103.0542 1.549098 +105.0449 0.127151 +105.0699 0.146576 +113.0385 1.540451 +114.0465 12.371594 +115.0543 74.890309 +116.0495 4.824589 +117.0336 0.532936 +117.0448 0.569582 +117.0573 0.702992 +117.07 0.123941 +118.0413 2.711283 +118.0526 0.862809 +119.0493 0.149129 +120.0445 0.350743 +125.0386 0.404129 +126.0465 37.260742 +127.0418 0.195066 +127.0543 2.706568 +128.0495 3.852763 +128.0621 12.468012 +129.0447 0.843551 +129.0572 0.912273 +129.0699 3.295181 +130.0406 0.111916 +130.0652 0.686131 +131.0496 0.116161 +131.0604 0.138697 +132.057 5.750931 +133.0647 1.221074 +134.0601 0.679947 +135.0554 0.12236 +139.0543 3.36282 +140.0495 7.329113 +140.062 3.058658 +141.0574 14.114642 +141.0699 18.390843 +142.0528 2.343254 +142.0652 3.845212 +143.0605 11.921268 +144.0568 0.161574 +145.0649 2.894429 +146.0601 1.241386 +147.0806 0.575229 +152.0495 0.979931 +153.0574 9.582798 +154.0652 4.552089 +155.0604 9.340457 +155.0726 0.819314 +156.0683 1.280034 +156.0808 1.092095 +157.0524 0.556972 +157.0761 2.030148 +159.0805 2.710288 +160.0759 0.171444 +161.071 1.214922 +166.0653 2.927853 +167.0606 4.911879 +167.0729 3.566274 +168.0683 100 +169.0761 29.676813 +170.0602 1.152962 +170.0837 0.673151 +171.0918 1.941901 +179.0605 2.733067 +180.0555 0.843546 +180.0682 14.425803 +181.0761 14.104715 +182.0713 0.394362 +182.0839 6.849635 +183.0918 3.474551 +185.0711 0.15747 +192.0681 1.632709 +193.0762 7.29778 +194.084 2.583559 +195.0918 1.391299 + +# SampleName = Dichlorophen +# InChI = InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 +# InChIKey = MDNWOSOZYLHTCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008920000027501374 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.9985 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +126.9955 9.709411 +266.9985 100 + +# SampleName = Topiramate +# InChI = InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) +# InChIKey = KJADKKWYZYXHBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011631999996097875 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.0915 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000001000001100000001000000101101100000101001110000001011000111000101010011001101100100001001011101001101000111011000010111111011101110111000000000000000000000000000 +61.9706 0.952225 +63.9625 17.794114 +77.9656 100 +79.9574 6.15575 +80.9651 0.203475 +94.9684 0.112816 +95.9762 3.52813 +96.96 0.173799 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006536000000778586 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.079 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.0036 6.628632 +64.0194 33.399055 +65.0146 1.329029 +65.9986 2.324543 +74.0039 6.963094 +86.0037 3.422851 +87.0116 6.573377 +88.0069 3.983203 +88.0193 17.574002 +89.0146 1.036193 +101.0146 3.588312 +102.0225 7.922334 +103.0177 2.615849 +106.0174 2.260554 +113.0148 9.849311 +114.0225 1.096507 +115.0304 100 +129.0335 57.582562 +130.0168 0.672068 +133.0283 5.665331 +156.0207 23.686531 +157.0285 13.01991 +160.0155 2.92423 +173.0237 1.078058 + +# SampleName = Triamterene +# InChI = InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) +# InChIKey = FNYLWPVRPXGIIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03064800003471646 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1149 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000010000000010000000000001111110001000000000000011010001100000000000011110000000010100010000101100101100001010011101000000000000000000000000000 +104.0491 0.129674 +195.0665 0.3027 +210.078 0.143705 +212.0932 1.058704 +227.1042 0.678791 +237.0886 16.064369 +254.115 100 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00308800002812859 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1169 +# NumPeaks = 102 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0151 1.518161 +51.023 2.702765 +53.0023 1.176867 +53.0386 15.145158 +53.9975 0.218161 +54.0338 0.224584 +55.0179 0.619895 +55.0543 1.981887 +56.0131 0.47778 +56.0495 0.208278 +57.9872 1.188765 +58.9951 22.599894 +59.9665 0.763404 +59.9903 0.532513 +62.0059 1.062837 +62.0151 0.149497 +63.023 1.225202 +64.0308 0.152474 +65.0386 23.216636 +66.0464 3.155155 +67.0417 0.867642 +67.0543 0.759356 +68.0131 9.987128 +68.0495 3.191992 +68.9794 1.617127 +69.0448 1.573973 +70.0652 12.140596 +70.995 0.198014 +71.0491 0.491574 +72.9981 0.500854 +74.0059 2.32308 +75.023 0.945547 +75.0263 0.505628 +77.0386 8.777972 +78.0465 1.430895 +79.0543 95.11917 +80.0495 1.722455 +81.0336 1.031349 +81.0447 0.125122 +81.0572 0.16502 +82.0652 1.144436 +85.0106 1.245425 +85.0399 0.181256 +86.006 22.362389 +87.0264 11.627466 +89.0386 8.889263 +90.0465 15.568282 +91.0543 100 +92.0496 0.471393 +93.0699 0.146551 +94.0415 0.267537 +94.0652 1.024705 +95.0492 21.729599 +96.0445 0.58421 +97.0108 0.193892 +98.0599 0.162823 +101.0389 0.186829 +102.0465 1.078687 +103.0543 11.638983 +104.0495 1.669948 +104.0621 1.212933 +105.0449 15.944131 +106.0652 30.408421 +109.0108 0.747982 +109.0761 0.601728 +110.0602 0.218448 +112.0217 0.189217 +113.0294 0.228274 +114.0008 2.345026 +114.0373 6.487673 +115.0543 2.901817 +116.0496 1.82578 +116.0622 0.159003 +117.0574 25.598727 +118.0413 1.126416 +118.0652 9.624456 +119.0493 0.189171 +119.0732 0.116042 +120.0811 0.152049 +121.0108 21.423504 +122.0187 0.214505 +122.0605 0.126745 +123.0263 0.198291 +126.0372 0.125354 +128.0496 2.581746 +128.0623 0.171562 +129.0448 1.769154 +129.0575 0.640273 +130.0653 6.51284 +131.049 0.135579 +134.0185 0.521087 +135.0264 0.635342 +137.042 0.221841 +140.0496 0.506225 +143.0729 0.184745 +145.0763 0.152765 +146.0601 1.342476 +147.0264 1.550877 +156.0684 0.231467 +169.0764 0.224494 +172.0212 0.169111 +173.0294 1.845276 + +# SampleName = Fentanyl +# InChI = InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 +# InChIKey = PJMPHNIQZUBGLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03951599995843935 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.2274 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000010000110000010000010100000000011101001100110010011001101011000101101101001111010111111000000000000000000000000000 +51.0228 0.125153 +53.0385 0.145637 +55.0542 0.93296 +56.0495 0.392877 +57.0335 1.39869 +67.0542 0.497634 +69.0698 1.113469 +77.0384 0.425905 +79.0542 1.874312 +82.065 0.109962 +84.0807 3.150201 +91.0542 0.768426 +94.0651 0.978343 +95.049 0.310264 +96.0806 0.205896 +97.0886 0.108437 +103.0542 1.629956 +105.0698 100 +115.0544 0.149175 +117.0572 0.173346 +117.0699 0.773368 +118.065 0.113507 +119.0857 0.228586 +120.0807 1.322741 +129.0698 0.269296 +130.0649 0.208566 +131.0729 0.167289 +132.0807 5.719351 +134.0964 3.001183 +146.0964 3.938698 +150.0914 0.430894 +160.112 0.411629 +186.1277 1.154605 +188.1433 35.402887 +216.1382 0.529112 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006536000000778586 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.079 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +280.0531 100 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00308800002812859 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1169 +# NumPeaks = 84 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0152 7.530982 +51.023 15.513127 +52.0183 0.406242 +53.0023 2.885738 +53.0386 27.937095 +53.9975 1.322694 +54.0339 1.119051 +55.0179 1.395316 +55.0543 1.809814 +56.0132 0.35964 +56.0495 0.470438 +56.9794 0.834974 +57.9872 6.086632 +58.9951 39.06818 +59.9666 1.426951 +59.9904 0.442604 +61.0073 0.268194 +62.006 1.143646 +62.0151 1.197936 +63.023 7.867771 +64.0308 1.717485 +65.0386 76.988963 +66.0465 3.841542 +67.0417 1.444888 +67.0542 0.463239 +67.9893 0.354626 +68.0131 6.038021 +68.0495 2.111639 +68.9794 3.265772 +69.0448 1.571319 +70.0651 6.489815 +70.995 0.833766 +72.9981 0.788504 +73.0108 0.789248 +74.0059 0.443854 +74.0152 0.916797 +75.0229 3.402281 +76.0308 0.285526 +77.0386 21.0299 +78.0465 3.292354 +79.0543 60.507641 +80.0495 2.607235 +81.0335 2.719349 +81.0572 0.289018 +82.0653 0.316626 +85.0107 0.987901 +86.0059 15.514132 +87.0264 2.887336 +89.0387 42.555671 +90.0465 27.782505 +91.0543 100 +92.0495 0.29994 +93.0575 0.228993 +94.0414 1.334441 +94.0653 0.948663 +95.0492 49.25688 +96.0443 0.231657 +100.0216 0.306307 +101.0387 0.296039 +102.0464 2.591568 +103.0543 9.399353 +104.0495 2.187351 +104.0619 0.352302 +105.0448 35.056608 +106.0652 6.318025 +114.0374 0.916016 +115.0543 3.592003 +116.0496 1.199515 +117.0574 23.309657 +118.0414 0.277947 +118.0653 1.935847 +119.049 0.228245 +121.0108 17.49267 +128.0494 1.438157 +128.0623 0.454445 +129.0446 1.089461 +129.0574 0.360519 +130.0653 5.188586 +134.0184 0.429158 +140.0496 0.368218 +146.0602 0.875111 +147.0264 0.331532 +172.0216 0.369871 +173.0298 0.791734 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00308800002812859 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1169 +# NumPeaks = 63 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0152 23.719737 +51.023 53.510297 +52.0182 1.636121 +53.0023 4.81762 +53.0386 26.188169 +53.9975 1.833022 +54.0339 2.021012 +55.0179 1.735376 +55.0543 1.056183 +56.0131 0.297555 +56.9794 0.640909 +57.9872 13.105879 +58.9951 42.614856 +59.9665 3.416112 +59.9903 0.575847 +61.0074 0.667146 +62.006 0.495754 +62.0152 5.723392 +63.023 26.67042 +64.0308 4.881474 +65.0386 100 +66.0465 3.354067 +67.0417 2.500325 +67.0543 0.376763 +67.9894 0.531918 +68.0131 1.802142 +68.0495 1.082173 +68.9794 4.578178 +69.0448 1.80729 +70.0651 1.883673 +70.9951 1.3708 +73.0107 0.601739 +74.0058 0.278615 +74.0151 2.677139 +75.023 6.440222 +76.0307 0.673601 +77.0386 28.085614 +78.0464 3.743019 +79.0543 21.668475 +80.0493 2.050527 +81.0335 1.921017 +86.0059 7.047809 +87.0263 0.593298 +89.0386 87.202611 +90.0465 24.008247 +91.0543 52.804222 +94.0414 0.460907 +95.0492 50.682701 +96.0445 0.653972 +100.0217 0.344132 +102.0464 3.455104 +103.0543 5.49609 +104.0495 0.64282 +105.0448 36.485621 +106.0652 0.605813 +112.0214 0.308658 +115.0544 1.789111 +116.0496 1.387789 +117.0574 12.568388 +121.0108 8.400722 +128.0496 1.082443 +128.062 0.4085 +130.0651 1.39107 + +# SampleName = Zopiclone +# InChI = InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 +# InChIKey = GBBSUAFBMRNDJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04208399997196466 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1123 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000010010000000001010110010111010011011110110101110011100111101111011111000111111000111111101001111111111111000000000000000000000000000 +56.0495 0.338209 +58.0651 0.162107 +70.0651 0.526266 +76.018 0.598683 +79.0291 0.131734 +83.0603 0.167324 +84.0682 0.274828 +94.0288 0.149973 +97.0396 0.131599 +97.0761 0.629659 +98.0839 1.033629 +99.0917 1.040641 +111.9948 4.035282 +130.0055 33.337346 +139.0058 30.218449 +143.0816 0.285286 +144.0211 0.106454 +152.0137 0.232901 +154.0403 0.311867 +156.0557 0.147399 +157.0164 8.781833 +163.0059 0.892038 +171.032 0.366626 +172.0505 0.46992 +174.0661 0.146999 +181.0509 2.666272 +182.0588 1.651141 +190.0167 6.456849 +199.0613 0.3936 +202.0848 0.144347 +210.0539 0.1465 +214.0495 0.159363 +217.0277 100 +219.0433 0.185615 +245.0226 9.326523 +247.0384 0.242667 +263.0332 0.719461 +277.0485 0.102573 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04891199995427087 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1024 +# NumPeaks = 14 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +71.9915 0.76843 +72.9992 0.192345 +74.0072 28.654961 +83.9914 1.009594 +99.9863 0.211112 +134.0613 0.493223 +164.0539 0.153833 +171.0601 1.318085 +173.0722 7.567934 +180.0492 0.118062 +181.0445 0.138984 +189.0495 0.448436 +207.06 100 +304.1133 0.269074 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006536000000778586 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.079 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +280.0531 100 +312.0795 8.340782 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04891199995427087 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1024 +# NumPeaks = 9 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0036 33.518242 +56.9805 100 +58.9961 9.182556 +60.9754 22.465244 +63.9625 5.883949 +70.9837 39.175659 +71.9915 38.072745 +72.9993 33.350876 +74.0071 21.959224 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006536000000778586 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.079 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.0036 0.23444 +64.0068 0.513447 +65.0146 3.013302 +65.9986 2.208139 +68.0017 0.532804 +68.0143 0.195063 +78.0224 0.152388 +87.0115 0.578432 +89.0146 0.822366 +90.0225 2.458573 +91.0065 0.422235 +92.0143 0.463523 +92.0256 1.99626 +93.0095 0.624486 +93.0222 0.21406 +95.0252 3.363742 +101.0147 0.172727 +102.0225 2.476784 +103.0178 0.227047 +105.0333 1.043318 +106.0174 13.16948 +113.0147 0.228902 +114.0225 1.590548 +115.0304 6.818213 +116.0259 0.205543 +117.0094 0.120809 +118.0175 0.462594 +120.0093 1.006152 +128.0255 0.169662 +129.0335 38.014248 +130.0174 0.562168 +132.0205 1.464175 +133.0283 39.906915 +134.0125 0.72231 +136.0155 1.278994 +145.0282 1.580776 +147.0203 2.303044 +149.0232 5.769189 +156.0207 7.1594 +157.0284 100 +158.0362 3.594245 +160.0155 20.384524 +161.0233 0.406783 +163.031 0.102132 +173.0232 8.16437 +186.0303 0.325554 +188.0101 0.518081 +207.036 0.129716 +209.0522 0.620465 +210.0367 1.951935 +212.0519 0.17776 +223.0554 0.476959 +224.0395 1.771246 +225.0471 0.139271 +231.0442 0.23816 +232.052 0.616335 +233.0358 0.113156 +234.0474 0.498475 +235.0312 0.769011 +237.0473 2.429779 +242.0359 0.172117 +251.0504 1.667499 +252.0345 0.397579 +252.058 0.399246 +253.0423 0.756823 +260.0471 0.596756 +262.0427 0.236599 +278.0374 4.392905 +280.0531 19.367271 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03235600001971761 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0962 +# NumPeaks = 53 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0152 19.415514 +51.023 45.637901 +52.0183 1.216557 +52.0308 8.197901 +53.0022 4.826288 +53.0386 17.763463 +53.9975 1.429705 +54.0339 0.444701 +55.0179 5.222029 +56.0131 0.363914 +56.0495 0.417311 +56.9793 1.415748 +57.9872 33.976579 +58.995 100 +59.9664 4.048671 +59.9903 0.471747 +62.0151 1.94839 +63.0229 11.390621 +65.0386 11.995746 +66.0465 1.136458 +67.0416 0.95893 +68.0495 1.608573 +68.9794 14.176332 +69.9923 2.435342 +75.0229 1.951266 +76.0308 1.739929 +77.0385 23.447984 +78.0464 24.673223 +79.0179 1.008998 +79.0417 0.483977 +79.0542 2.060881 +80.0496 1.072156 +81.0335 2.828109 +86.0059 28.534079 +89.0386 11.99397 +90.0465 1.983333 +91.0542 3.951193 +94.0414 0.393837 +95.0492 45.008939 +96.0445 0.991389 +102.0466 1.104646 +104.0495 4.943687 +105.0336 7.266528 +105.0448 31.135715 +106.0416 0.497096 +107.0491 3.736926 +109.0108 0.465976 +115.0546 1.239432 +117.0576 1.971084 +119.0495 0.324181 +128.0626 0.286652 +132.0445 0.409723 +133.0523 0.598171 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03235600001971761 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0962 +# NumPeaks = 69 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0152 5.910039 +51.023 13.063646 +52.0182 0.193173 +52.0308 3.072611 +53.0022 2.544693 +53.0386 13.188095 +53.9975 0.766636 +54.0339 0.690409 +55.0179 2.933268 +56.0132 0.725499 +56.0496 0.371548 +56.9793 0.381234 +57.9872 15.839037 +58.995 100 +59.9665 1.988179 +59.9903 0.402 +62.0151 0.645905 +63.023 4.77319 +65.0386 8.840527 +66.0464 0.66866 +67.0417 1.27665 +67.0543 0.791805 +68.0495 4.816296 +68.9794 9.831951 +69.0447 0.796395 +69.9924 2.068487 +70.0289 0.374864 +75.023 0.826582 +76.0307 0.772283 +77.0386 14.698831 +78.0464 34.719935 +79.0179 0.834273 +79.0416 0.895994 +79.0542 5.074247 +80.0496 1.195823 +81.0336 1.946525 +85.0106 0.20388 +86.0059 61.477217 +89.0386 9.345324 +90.0465 1.915356 +91.0543 4.633197 +92.0494 0.19746 +94.0414 0.390082 +95.0492 37.668375 +96.0445 0.340642 +97.0109 0.234128 +102.0465 0.996437 +103.0544 0.290875 +104.0495 4.229804 +105.0336 19.07552 +105.0448 26.561866 +105.0573 1.363987 +106.0414 1.740625 +106.0652 0.767451 +107.0492 10.601148 +109.0107 1.450965 +114.001 1.541138 +115.0543 1.33024 +116.0496 0.875879 +117.0574 2.602196 +119.049 0.271534 +120.0445 0.888931 +128.0495 0.286751 +128.062 0.737701 +132.0445 0.764061 +133.0523 1.855397 +134.0601 0.783883 +137.0057 1.80124 +144.0555 0.238477 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015644000029624294 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0816 +# NumPeaks = 141 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0036 1.216626 +55.019 0.537072 +56.9805 5.153329 +57.9758 9.088847 +58.9962 0.314829 +59.9915 1.040423 +60.9754 12.742843 +63.9626 0.364706 +65.0146 0.525092 +65.9986 2.183645 +66.035 0.399687 +67.0303 3.965102 +70.9837 2.712893 +70.9963 0.241426 +71.0252 1.291478 +71.9915 2.321237 +72.0093 5.551492 +72.9754 0.42564 +72.9994 4.327362 +73.0119 1.113187 +74.0072 4.957811 +74.9912 0.241444 +81.9757 0.447494 +83.0252 11.636897 +83.9914 3.611135 +84.0092 13.308916 +85.0294 0.362674 +86.0072 2.028205 +87.0023 0.378021 +87.9863 1.047306 +90.035 0.307062 +92.0507 2.71972 +93.0347 51.884453 +94.03 0.366417 +95.0252 5.781859 +95.0503 1.621842 +96.0457 0.294048 +96.9993 8.481155 +99.9864 9.338792 +100.0227 0.547247 +102.002 1.507796 +102.0384 0.316973 +105.0347 0.278287 +105.0459 1.650259 +106.0425 0.517682 +107.0616 28.399645 +108.0457 2.860754 +109.0772 3.967659 +111.0025 4.17117 +111.0202 9.00651 +111.9865 0.295214 +112.0228 1.82097 +112.0408 0.390358 +115.0228 0.305783 +117.0348 26.011004 +117.046 10.487506 +118.0301 22.158387 +119.0504 33.883395 +119.0615 2.265681 +120.0457 100 +121.0298 1.053757 +121.0408 0.322427 +121.0772 0.533273 +122.0489 1.125901 +122.0613 0.359985 +123.0453 16.50024 +123.0564 1.896725 +123.9989 0.509031 +124.0228 2.895979 +125.0069 0.374561 +126.0385 1.946827 +126.9975 1.402552 +127.9814 1.329543 +129.013 6.080834 +129.0347 0.988064 +131.0378 15.461454 +132.0219 3.138195 +132.0456 4.646593 +132.0569 2.084231 +133.0297 12.118018 +133.0407 0.902154 +134.0613 8.679889 +135.0566 43.498029 +137.0068 4.712323 +138.0309 1.327418 +142.0335 4.286344 +144.0457 21.328603 +145.0409 0.434969 +146.025 0.564493 +146.0376 0.432054 +146.0614 2.596948 +147.0455 3.048768 +147.9991 1.042416 +148.0406 3.284438 +149.0072 0.298524 +150.056 0.527443 +151.0226 1.759866 +151.0516 0.440385 +152.0178 1.25597 +154.0302 1.604746 +154.9923 2.978768 +155.038 1.481391 +158.0487 1.862421 +158.0612 0.348174 +159.0564 0.481422 +160.0407 1.047626 +160.077 0.370592 +161.0069 4.74153 +162.0022 0.239846 +162.0144 2.235496 +162.0438 0.943416 +162.0563 0.23347 +163.0223 0.419114 +163.0515 1.000232 +167.0287 0.48287 +168.036 0.241557 +169.0438 1.314535 +171.0566 4.174555 +172.0406 4.226538 +172.0645 0.568254 +176.0179 0.259142 +181.0533 0.289703 +184.0518 1.673542 +188.0176 1.757854 +188.0357 7.702281 +189.0434 15.620128 +189.0668 1.794208 +194.0851 0.224217 +197.0594 0.441363 +197.0723 0.904523 +198.0804 0.502712 +204.0128 0.334107 +205.0619 1.810288 +206.0283 0.33657 +209.0724 0.396734 +211.0881 6.73829 +213.1039 0.5565 +215.0467 0.575156 +216.0541 0.593437 +223.0881 7.642926 +253.0618 0.395192 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015644000029624294 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0816 +# NumPeaks = 152 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +57.9758 3.05878 +60.9755 1.891619 +66.035 0.219144 +67.0303 2.24664 +72.0093 2.772739 +73.0119 0.75504 +83.025 1.579138 +84.0092 36.672006 +86.0071 0.262448 +87.9862 0.37587 +92.0507 1.14767 +93.0347 20.464219 +95.0252 2.222387 +96.0457 0.737206 +96.9993 3.519561 +99.9863 2.403029 +100.0228 1.077551 +100.0405 0.315911 +102.0019 0.855883 +105.046 1.203514 +107.0616 13.063177 +108.0457 0.255136 +109.041 0.321773 +109.0772 3.932846 +111.0024 1.117632 +111.0202 12.360772 +112.0228 23.401177 +112.0406 1.388984 +117.0347 1.650461 +117.046 7.958732 +118.0301 12.697195 +119.0504 11.472857 +119.0616 26.851021 +120.0457 66.042287 +121.0299 0.257284 +123.0453 0.889674 +123.0564 0.293676 +124.0228 2.779521 +124.0404 0.342778 +126.0197 1.279405 +126.0384 1.734842 +126.997 0.454362 +127.9813 1.020633 +128.0044 0.264156 +129.013 22.830998 +131.0377 2.470767 +132.0219 0.362695 +132.0456 5.247906 +132.0569 2.505322 +133.0297 5.023935 +134.0613 1.258258 +134.0726 2.150327 +135.0566 43.032472 +136.0401 0.240408 +137.0068 2.996801 +137.0721 1.261636 +138.0311 5.361005 +139.0277 0.798007 +140.0177 0.367406 +140.0354 1.258388 +142.0333 4.138881 +144.0457 4.69318 +145.0411 0.362411 +146.025 0.316441 +146.0614 3.328889 +146.0727 0.830634 +147.0458 0.419406 +147.0566 2.044048 +148.0407 5.64667 +150.0562 1.667609 +150.0675 3.113589 +151.0226 0.37455 +151.0515 3.951457 +152.0178 2.293205 +154.9924 13.245903 +156.0128 6.408674 +158.0487 1.423319 +159.0567 0.78482 +160.0404 0.259639 +160.0766 0.206008 +162.0147 2.080402 +162.0439 1.545062 +162.0566 0.27966 +162.0677 2.053845 +163.0516 18.126171 +164.0832 0.888095 +165.0671 2.308864 +167.0288 1.032552 +168.0365 0.773017 +169.0443 7.265631 +170.0283 0.338766 +171.0567 4.43367 +172.0406 2.582947 +172.0644 0.295411 +174.0436 0.21015 +175.0516 2.992958 +178.0625 2.187043 +181.0446 1.551805 +182.0282 3.486456 +185.0597 4.277772 +187.0515 1.255993 +188.018 2.809235 +188.0356 13.61428 +189.0436 6.207156 +189.0672 31.691738 +190.0625 4.203447 +191.0468 0.207678 +191.0705 0.438599 +196.0077 0.952054 +196.0319 0.299358 +196.0551 0.374511 +197.0393 7.448797 +197.0595 3.060876 +198.0927 1.719156 +203.0464 1.111666 +204.0127 0.856621 +205.0621 100 +206.0284 25.259109 +211.0879 0.406853 +213.1037 5.458341 +214.0879 1.070407 +215.0465 12.004263 +216.054 1.939569 +217.0624 1.871106 +221.04 0.705434 +223.055 9.075846 +223.088 7.782282 +224.0503 7.681828 +224.0959 3.015243 +227.0827 2.594866 +229.0983 0.812657 +232.0077 7.852997 +232.0731 7.601912 +239.083 3.840726 +240.1146 15.957648 +241.0987 5.352205 +242.0826 1.271562 +249.0343 20.892167 +255.0776 1.877396 +256.1097 1.989434 +257.0937 0.947188 +258.0598 4.931064 +266.0948 0.29444 +267.0778 2.303299 +268.0857 17.811062 +272.1041 1.021396 +274.0546 6.302084 +275.0864 0.249144 +284.1045 11.450779 +291.0813 4.975558 +301.0656 2.140879 +318.0916 0.268026 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015644000029624294 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0816 +# NumPeaks = 92 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0036 4.457218 +55.0189 2.390999 +56.9805 12.427496 +57.9758 18.197238 +58.9961 0.689095 +59.9913 0.78579 +60.9754 16.569484 +63.9625 0.345793 +64.0195 0.410831 +65.0146 3.853545 +65.0397 2.117412 +65.9986 2.244287 +66.0351 0.394003 +67.0303 3.160099 +70.9837 11.26089 +71.9915 5.315434 +72.0092 1.85945 +72.9755 1.248389 +72.9994 7.428085 +73.012 1.342156 +74.0072 6.692613 +74.9911 1.702122 +77.0397 1.561539 +78.035 0.387054 +80.0507 1.360297 +81.9758 1.329488 +82.0174 0.413649 +83.0252 5.361237 +83.9914 2.154131 +84.0092 2.732961 +84.9994 0.444485 +86.0071 0.556393 +87.9864 0.636261 +90.0349 2.608603 +91.0303 0.560908 +92.0507 1.66015 +93.0347 87.85802 +95.0252 3.120288 +95.0503 11.784066 +96.9993 6.847779 +98.0071 0.508866 +99.9863 5.687986 +102.0385 0.33307 +105.0348 0.669176 +105.0459 1.763247 +107.0616 17.340937 +108.0457 0.602114 +109.0773 1.293562 +111.0022 0.445607 +111.0201 2.152654 +111.9866 0.379748 +116.0269 0.647807 +116.0508 1.568188 +117.0348 36.961019 +118.0301 40.221917 +119.0504 26.359838 +120.0457 100 +121.0297 1.39904 +121.0409 0.683021 +122.0489 0.616862 +123.0454 21.918572 +123.0566 2.115333 +124.0227 1.636072 +126.9971 0.530564 +129.0346 1.495653 +131.0378 14.398005 +132.0219 2.895131 +132.0457 1.39521 +132.0569 0.675497 +133.0117 0.691613 +133.0295 1.541456 +133.0408 0.612484 +134.0612 5.33735 +135.0566 19.397033 +137.0068 3.599029 +142.03 0.795422 +144.0457 13.127673 +147.0451 0.578528 +147.9991 1.225788 +149.0067 0.416522 +155.0379 1.333756 +158.0488 0.515406 +161.0069 3.545948 +171.0567 2.46512 +181.0534 0.494392 +188.0358 0.469466 +194.0852 1.788146 +195.0567 0.819992 +197.0722 0.325846 +211.0881 1.335206 +222.0802 2.133036 +223.088 1.23884 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038507999988723896 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0077 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +50.0151 16.21336 +51.0229 9.895618 +52.0182 0.593895 +52.0307 0.265192 +53.0022 1.129806 +53.0386 20.841715 +55.0178 1.751161 +57.0135 2.014362 +60.0244 0.662271 +61.0072 0.808835 +62.0151 3.328979 +63.0229 14.842236 +63.9949 0.102251 +64.0308 0.400439 +65.0386 14.090546 +66.01 0.301726 +66.0464 0.746012 +66.9745 0.154214 +67.0418 0.249362 +67.0542 0.736425 +68.9971 0.169806 +74.0151 4.103948 +75.0229 8.867148 +75.971 0.571632 +76.0307 4.271487 +77.0385 30.177267 +78.0464 8.635577 +79.0542 0.544129 +80.0495 0.438763 +81.0135 0.733911 +81.0335 3.29517 +81.9372 0.178725 +82.945 100 +86.0151 0.781386 +87.0229 2.552037 +88.0307 1.474711 +89.0386 23.067155 +90.0338 0.329507 +90.0464 1.844263 +91.0543 6.344484 +94.0413 0.904792 +95.0491 67.534667 +96.0443 0.299327 +98.0151 0.607586 +99.0229 1.313009 +100.0308 0.407673 +101.0385 0.754573 +102.0464 16.13914 +103.0542 39.328305 +104.0494 1.520186 +105.0447 49.578878 +106.0418 0.335457 +107.0291 2.567937 +109.0447 0.104862 +109.0649 0.308797 +113.0385 3.375584 +114.034 0.304633 +114.0465 0.637624 +115.0542 15.605112 +116.0495 0.985965 +117.0573 1.797268 +118.0413 0.153836 +118.065 0.130313 +119.0491 0.410181 +120.0208 0.166376 +125.0388 0.543549 +126.0464 4.323066 +127.0542 2.050313 +128.0494 0.998115 +128.062 4.339343 +129.0447 1.570257 +130.0652 10.081217 +131.0493 0.621999 +132.0568 0.340128 +133.0448 4.142657 +140.0495 1.110893 +146.0601 0.153033 +155.0603 1.727212 +170.0603 0.139886 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015644000029624294 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0816 +# NumPeaks = 59 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0036 7.830705 +55.0189 2.22704 +56.9805 13.276216 +57.9758 20.629293 +58.9962 0.706994 +60.9755 12.021902 +63.9625 0.552638 +64.0193 0.901514 +65.0146 4.993203 +65.0398 8.978581 +65.9986 4.057191 +67.0303 1.783879 +70.9837 16.483135 +71.9915 3.08801 +72.9994 4.873693 +74.0071 2.226027 +74.9912 0.747442 +75.0242 0.622837 +77.0398 1.815434 +81.9759 2.813606 +83.0252 0.782162 +83.9914 0.871668 +84.9991 0.394104 +86.0072 0.336279 +89.0398 2.496159 +90.035 7.530475 +91.019 0.433571 +91.0303 2.456913 +92.0142 0.491427 +93.0347 100 +95.0253 0.897114 +95.0504 7.031547 +96.9994 3.977275 +99.9864 0.76045 +105.0459 0.565487 +107.0616 4.406131 +116.0268 2.488942 +116.0508 0.756114 +117.0348 19.494426 +118.0301 51.35254 +119.0504 10.36133 +120.0457 30.112784 +121.0296 0.544219 +121.0409 0.542225 +122.0488 0.642491 +123.0454 2.932863 +124.0225 0.36717 +131.0376 2.673682 +132.0219 0.744815 +133.012 0.414138 +134.0615 0.817104 +135.0566 2.667796 +137.0069 1.617939 +142.03 1.582839 +144.0456 3.548325 +145.0409 0.368626 +147.9988 0.551846 +155.0385 0.559284 +161.007 1.690575 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006536000000778586 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.079 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +65.0146 0.140751 +65.9986 0.116208 +92.0256 0.115772 +95.0251 0.169155 +106.0174 0.767426 +129.0334 2.096813 +133.0283 1.855454 +149.0234 0.26463 +156.0206 0.482288 +157.0283 6.88001 +158.0361 0.29819 +160.0154 0.969735 +173.0233 0.335177 +209.0522 0.158398 +210.0362 0.208584 +232.0515 0.119028 +237.0474 1.20111 +251.0504 0.345272 +252.0588 0.276538 +253.0422 0.820082 +260.0471 0.700024 +262.0425 0.374813 +263.0505 0.13328 +278.0374 0.878257 +279.044 0.156466 +280.0531 100 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013491999993675563 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.9932 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9624 5.439961 +70.9462 0.118793 +78.9859 63.979469 +82.9461 10.229771 +88.0204 1.267348 +107.9413 0.810149 +115.9908 0.10835 +117.0709 0.585436 +119.0503 100 +121.0295 0.991586 +121.0659 2.011764 +126.9356 0.105661 +145.0659 2.528453 +151.9676 4.429132 +155.0173 7.04772 +157.0533 0.141699 +168.9965 12.250204 +170.0043 3.820205 +173.0483 0.533327 +181.033 2.337818 +183.0121 7.120342 +184.0198 1.977252 +185.0278 97.782303 +194.0042 0.560675 +197.028 0.121657 +199.0072 0.115651 +200.0724 0.119402 +209.0155 0.908364 +209.0277 2.249624 +221.028 0.464016 +224.0385 0.944477 +227.0383 0.411456 +252.0338 0.667304 + +# SampleName = Albendazole Sulfone +# InChI = InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = CLSJYOLYMZNKJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.049039999964861636 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0711 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000001010100111100110100000101011101010000100001001100011001100010101101111111111000111101111110101011111101011111111111000000000000000000000000000 +64.0066 0.309951 +65.0145 2.673645 +65.9985 2.640937 +68.0015 0.588419 +78.0224 0.33361 +89.0145 0.805853 +89.9985 0.119312 +90.0223 1.985289 +91.0063 0.384065 +92.0254 2.420641 +93.0093 0.692903 +95.025 5.750864 +102.0222 0.659668 +105.0332 0.784473 +106.0172 18.230205 +115.0302 2.032151 +118.0172 0.424142 +119.0249 0.105621 +120.0091 1.339504 +120.0203 0.18937 +122.0123 0.10316 +129.0332 7.19372 +132.0203 1.524811 +133.0282 49.775554 +134.0122 0.628112 +134.0359 0.118392 +136.0152 1.439611 +144.0204 0.10963 +145.0281 2.268035 +146.036 0.190993 +147.02 0.401257 +149.023 8.903624 +156.0204 0.170668 +157.0281 100 +158.0359 11.107766 +160.0152 23.108632 +161.0231 0.669692 +173.0229 11.589297 +174.0306 0.361273 +188.0099 0.638014 +189.0543 0.551749 +220.9901 0.469393 +221.9974 0.231655 +264.0448 0.787639 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006536000000778586 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.079 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.0036 0.166681 +64.0067 0.311639 +65.0146 1.3185 +65.9986 1.273441 +68.0017 0.303063 +68.0143 0.128041 +87.0116 0.111672 +89.0147 0.376588 +90.0225 1.112429 +91.0063 0.164139 +92.0255 1.239974 +93.0095 0.32544 +95.0252 1.676155 +102.0224 0.466572 +105.0334 0.617097 +106.0174 7.448093 +114.0225 0.455955 +115.0303 0.726146 +116.0258 0.119893 +117.0096 0.130969 +118.0176 0.398028 +120.0092 0.416279 +129.0334 18.283454 +130.0172 0.145061 +132.0205 1.072714 +133.0283 21.661197 +134.0122 0.731077 +136.0153 0.459597 +145.0284 0.96449 +147.0203 1.167953 +148.0151 0.119353 +149.0232 2.704826 +156.0206 4.599487 +157.0284 61.087927 +158.0362 2.357488 +160.0155 11.210849 +161.0233 0.267015 +173.0232 4.065293 +186.0311 0.340048 +188.0103 0.162099 +207.0367 0.1139 +209.0524 0.736775 +210.0363 1.77616 +217.0409 0.168045 +223.0555 0.423897 +224.0392 0.740736 +225.0471 0.146127 +231.0442 0.171017 +232.0521 0.779537 +233.0358 0.286134 +234.0474 0.527613 +235.0317 0.565052 +236.0635 0.153854 +237.0473 4.924224 +242.0362 0.336101 +251.0504 2.430606 +252.0345 0.402536 +252.058 0.768313 +253.0423 2.510407 +260.0469 2.376641 +262.0426 1.046761 +263.05 0.517953 +278.0374 4.817199 +279.0455 0.381306 +280.0533 100 + +# SampleName = Flumequine +# InChI = InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +# InChIKey = DPSPPJIUMHPXMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002536000010877615 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.0874 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000000000000000000100000000101010000000111010001010001100110100111001100000011110100011111101010111111111111000000000000000000000000000 +53.0022 0.207526 +146.0399 0.243973 +148.0556 0.59749 +161.0635 0.137581 +174.035 3.057677 +176.087 1.983373 +200.087 0.753324 +201.0583 0.182507 +202.0298 55.052129 +203.0375 0.241457 +216.0459 0.433857 +216.082 0.908251 +220.0405 51.088908 +221.0484 0.336726 +229.0531 0.123059 +234.0562 1.532967 +238.0511 8.990298 +244.0768 100 +252.0665 0.977629 +262.0874 72.489936 +264.0918 0.158868 +276.1029 1.571971 + +# SampleName = Ethoxyquin +# InChI = InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 +# InChIKey = DECIPOUIJURFOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040227999988928786 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1539 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000011100000000000000000000011010001000100111000000110001100000001011001011100111111011110111111000000000000000000000000000 +53.0022 0.104728 +53.0386 0.421029 +55.0178 0.126995 +55.0543 2.250582 +56.0495 0.226283 +57.0699 4.396569 +59.0491 0.162344 +65.0385 0.525712 +66.0464 0.104523 +67.0542 0.435768 +68.0494 0.128453 +69.0699 0.553799 +70.0287 0.12593 +71.0855 0.222012 +77.0382 0.198573 +79.0542 2.584149 +81.0335 0.146092 +81.0574 0.187225 +81.0699 2.590028 +82.0288 0.716291 +82.0651 0.218839 +83.0491 0.942178 +83.0855 1.002176 +84.0445 0.206764 +91.0543 1.318495 +92.0496 0.115502 +93.0574 0.205643 +93.0699 0.652966 +94.0651 0.546816 +95.0492 0.415111 +96.0444 0.111698 +96.0808 0.202089 +97.1011 0.185191 +101.0595 0.287687 +103.0542 1.712 +105.0571 0.140908 +105.07 1.874415 +106.0652 8.980874 +107.0492 3.271775 +107.0855 1.105498 +108.0445 0.894131 +108.0809 0.647195 +109.0524 0.994798 +109.1012 0.595788 +110.0601 0.924803 +111.044 0.579328 +115.0543 0.161114 +116.0495 0.542311 +117.0572 0.618158 +117.0699 1.624285 +118.0652 0.991632 +119.0493 0.143631 +119.0729 0.712761 +119.0855 0.75955 +120.0809 14.439835 +121.0397 0.204101 +121.0649 0.48467 +121.1012 0.952892 +122.0601 10.678532 +129.0699 0.464607 +130.0652 2.738678 +130.0779 0.620569 +131.0492 1.080883 +131.0729 1.13344 +131.0857 0.746342 +132.0809 2.640504 +133.0523 11.05799 +133.0649 0.644586 +134.0601 43.748447 +134.0965 2.686464 +135.0678 0.862878 +135.0805 0.908803 +136.0758 3.933765 +137.0836 1.732967 +138.0912 0.83753 +139.0754 0.118375 +142.0777 0.172535 +143.0728 0.502854 +143.086 0.299631 +144.056 2.033029 +144.081 3.99358 +145.0649 2.185293 +145.089 1.29934 +145.1013 7.145797 +146.0601 18.186677 +146.0966 4.97902 +147.068 25.606426 +148.0757 100 +149.0707 0.104349 +149.0836 0.504912 +149.096 0.627518 +150.0914 4.526629 +155.0857 1.466033 +157.0887 4.137314 +158.0725 5.474855 +158.0965 16.66622 +159.0678 0.640322 +159.0806 0.394994 +159.1043 1.098213 +160.0758 37.123594 +161.0836 19.032378 +161.12 2.993755 +162.0914 30.585741 +162.1278 6.052883 +163.0992 0.734832 +164.1071 0.457175 +172.1122 7.60977 +173.0837 0.534738 +173.0962 6.745718 +173.1201 7.747932 +174.0915 75.583714 +175.0994 24.039429 +176.1071 26.78799 +177.115 0.415113 +183.092 0.40646 +188.1071 66.911484 +189.1149 28.065083 +190.1227 60.22964 +201.1274 0.508214 +202.1227 63.092453 +203.1307 9.128081 +216.1385 0.453909 +218.1542 61.027709 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03792800004021046 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0227 +# NumPeaks = 33 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +56.9804 0.964319 +57.9758 73.936655 +60.9755 5.033069 +65.0146 0.421499 +67.0303 0.446052 +69.0208 100 +80.0256 0.874531 +83.9914 0.421378 +89.948 2.545842 +96.9992 2.392504 +97.0118 4.335586 +98.0072 0.908232 +98.0361 1.780838 +104.0381 7.227341 +105.0458 0.755135 +109.0045 3.841992 +110.0073 1.602345 +110.0123 0.64296 +112.0229 0.525369 +117.0462 1.96234 +122.0073 2.673302 +123.0151 1.63099 +124.0228 3.33877 +130.9745 18.02755 +133.0409 10.480655 +136.0102 1.834638 +137.0181 6.990474 +140.0179 0.717703 +140.9892 0.447617 +148.0104 0.728295 +165.0129 0.614435 +167.0286 2.453887 +174.0433 1.680819 + +# SampleName = Azinphos-ethyl +# InChI = InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +# InChIKey = RQVGAIADHNPSME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0460019999763972 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0443 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100010110110111001100111101001011110101110100001011000111110111001111111111111000000000000000000000000000 +50.0152 5.506395 +51.023 20.554734 +53.0386 10.62385 +55.0179 0.648963 +59.9665 0.149691 +62.9453 0.11544 +63.023 0.116523 +64.9788 16.369412 +65.0386 10.232683 +67.0543 0.476333 +68.9794 1.250856 +75.0229 2.83447 +76.0182 0.464462 +77.0386 21.913422 +78.0339 0.674617 +78.0465 0.61654 +78.9402 3.014095 +81.0335 1.240598 +92.0257 0.79979 +94.0414 0.658875 +95.0492 37.298495 +96.0444 0.559439 +96.9509 10.967026 +97.0108 1.038737 +98.9842 1.528507 +102.0339 3.365861 +103.0543 0.552176 +104.0496 7.106905 +105.0336 3.574576 +105.0449 22.416921 +108.0029 2.619993 +109.0108 42.867706 +110.9667 0.181578 +114.9615 100 +120.0444 1.202924 +121.0106 0.266285 +121.0282 0.147398 +128.9772 1.324883 +130.0401 4.612515 +132.0445 0.544579 +132.972 0.55932 +135.998 2.825069 +136.0217 0.175922 +137.0057 10.321153 +142.9385 0.977123 +153.0008 1.015774 +154.9715 0.545948 +170.9488 0.675664 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010072000009131443 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0373 +# NumPeaks = 101 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +50.0152 15.826796 +51.023 36.654052 +52.0183 16.122911 +52.0308 6.139407 +53.0023 10.700524 +53.0386 86.387517 +53.9975 5.903279 +54.0339 35.732506 +55.0292 100 +56.0131 3.075997 +56.0495 10.119317 +56.9794 21.714256 +57.0448 20.019672 +57.9747 27.237785 +57.9872 66.872672 +58.9825 14.209795 +58.9951 68.236685 +59.9665 15.796685 +59.9903 36.3932 +62.0059 1.015613 +62.0151 1.859933 +63.023 14.086102 +63.9436 5.971419 +64.0182 9.448784 +64.0308 3.53132 +65.0259 3.935094 +65.0386 27.867937 +66.0339 69.074937 +66.0464 4.011368 +67.0291 14.538194 +67.0417 19.985701 +68.0369 9.782443 +68.0495 25.956222 +68.9794 39.010408 +69.0448 46.472621 +69.9747 24.866742 +69.9872 7.82821 +70.0287 1.542864 +70.9825 11.598441 +70.9951 47.405622 +71.9903 17.478396 +72.0029 7.982283 +72.9981 41.208939 +73.0106 3.120615 +74.0059 6.653282 +76.0182 1.657364 +78.0339 36.623421 +79.0291 1.138372 +79.0417 11.086469 +80.0495 93.880847 +81.0448 30.201203 +81.9873 4.024924 +82.0526 27.647269 +82.9951 6.273459 +83.024 5.12401 +83.0477 1.700115 +83.9904 8.214352 +84.0029 9.555329 +84.0319 18.778956 +84.0445 6.089617 +84.0557 6.43712 +84.9854 3.589548 +85.0108 23.655401 +86.006 19.399359 +90.0339 4.811537 +91.0417 8.48727 +91.9625 1.443644 +92.037 1.368556 +92.0495 5.228347 +93.0449 30.360573 +93.0574 3.087111 +94.9951 8.954839 +95.0368 0.942338 +95.0605 14.011319 +95.9903 3.288854 +96.0445 34.120102 +96.0556 4.972935 +97.0108 33.491494 +97.0397 3.933371 +97.9935 1.696021 +98.006 4.018765 +99.0012 7.06975 +99.0138 10.812312 +100.009 5.600807 +100.0217 0.847517 +101.0167 2.849277 +105.0449 17.046486 +106.0527 24.599875 +107.0605 80.482461 +108.0682 3.337962 +110.006 12.359198 +110.0601 1.453232 +111.0316 1.234557 +112.0216 4.82854 +112.0394 3.398488 +117.0447 0.99324 +118.0528 1.836915 +119.0605 44.438182 +122.006 5.077362 +123.0136 3.412745 +137.0168 1.019401 + +# SampleName = Azinphos-ethyl +# InChI = InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +# InChIKey = RQVGAIADHNPSME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0460019999763972 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0443 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100010110110111001100111101001011110101110100001011000111110111001111111111111000000000000000000000000000 +50.0152 21.194969 +51.023 87.27243 +52.0308 0.351931 +53.0023 0.575555 +53.0386 10.764578 +55.0179 0.418157 +62.0151 0.448302 +62.9454 0.434296 +63.023 1.4509 +64.0308 0.266459 +64.9788 65.997255 +65.0387 43.747204 +68.9794 8.016556 +74.015 1.66789 +75.023 9.371203 +76.0183 2.521988 +76.0307 0.279215 +77.0386 26.593982 +78.0339 1.357359 +78.0465 1.264515 +78.9403 11.194345 +78.9945 0.585796 +81.0336 1.319316 +81.9873 1.049895 +82.9895 0.30333 +82.995 0.935397 +91.0544 0.321378 +92.0257 0.865919 +94.0413 0.360092 +95.0493 35.482763 +96.0445 0.564563 +96.9509 10.684582 +97.0109 1.107775 +98.9843 3.195955 +102.0339 2.300325 +104.0496 7.459996 +105.0449 21.762784 +108.0029 7.482519 +109.0108 32.471245 +110.9665 0.344335 +114.9615 100 +121.0108 0.307964 +128.9771 1.241255 +130.0401 1.975893 +132.9722 0.547674 +135.9978 0.369491 +137.0057 0.833747 +153.0008 0.303159 + +# SampleName = Zopiclone +# InChI = InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 +# InChIKey = GBBSUAFBMRNDJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04208399997196466 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1123 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000010010000000001010110010111010011011110110101110011100111101111011111000111111000111111101001111111111111000000000000000000000000000 +98.0835 0.169557 +99.0917 4.870846 +111.9949 0.718091 +139.0059 0.506694 +143.0816 3.762217 +217.1085 1.059043 +245.0226 100 +247.0381 2.450129 +263.0332 10.101533 +277.0487 1.137174 +345.1227 26.152125 + +# SampleName = Triamterene +# InChI = InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) +# InChIKey = FNYLWPVRPXGIIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03064800003471646 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1149 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000010000000010000000000001111110001000000000000011010001100000000000011110000000010100010000101100101100001010011101000000000000000000000000000 +50.0152 12.876938 +51.023 16.681656 +52.0182 0.216134 +52.0307 0.352453 +53.0386 12.964337 +53.9975 4.828312 +55.0179 0.64963 +55.0291 3.318982 +61.0072 1.534915 +62.0151 5.200407 +63.023 47.213538 +64.0182 3.055591 +65.0135 12.555279 +65.0386 2.728952 +66.0213 0.905371 +66.0464 2.923173 +67.0291 1.368032 +67.0542 0.120581 +68.0244 3.268016 +74.0151 0.997107 +75.0229 2.842118 +76.0181 1.495119 +76.0308 5.966064 +77.0386 26.111784 +79.0543 4.778253 +80.0243 3.261951 +81.0335 1.392379 +87.023 2.483133 +88.0182 6.141031 +88.0308 3.287514 +89.0386 100 +90.0088 4.209451 +90.0339 2.765415 +90.0465 3.147554 +91.0417 0.251268 +91.0543 0.868879 +92.0244 4.457417 +94.0414 0.992297 +95.0492 36.500088 +99.023 0.23725 +100.0183 0.915463 +101.0261 0.150598 +102.0341 1.15699 +103.0417 8.490583 +104.0495 27.514508 +105.0448 25.036765 +106.0652 0.152366 +112.0183 0.648265 +114.0339 16.969569 +115.0417 6.404829 +116.0495 5.427363 +117.0572 1.288755 +119.0367 0.101842 +120.0448 0.165302 +127.0416 0.107233 +128.037 0.128308 +129.0449 0.498573 +130.0401 1.166739 +131.0606 0.522935 +132.0444 0.480929 +133.0522 0.429297 +134.06 0.155319 +139.0291 0.658697 +140.037 0.184596 +141.0447 3.640997 +142.0527 2.165177 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03792800004021046 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0227 +# NumPeaks = 25 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +56.9805 1.446361 +57.9758 100 +60.9754 5.157441 +64.0192 0.454965 +65.0146 1.725986 +65.9987 0.430946 +69.0208 79.559787 +70.9838 0.385109 +89.9479 1.676646 +96.9992 2.033333 +97.0118 2.828571 +98.007 0.815655 +104.0381 4.986904 +105.0457 1.33257 +109.0044 1.979389 +110.007 1.430048 +117.0461 0.432647 +122.0072 1.301745 +123.0148 1.19546 +124.0225 1.446762 +130.9744 5.524937 +133.0409 10.045166 +136.0099 0.395918 +137.0179 1.73059 +148.0104 0.38561 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +50.0151 1.378601 +51.023 5.693486 +53.0386 18.362365 +55.0179 1.069228 +59.9665 0.709901 +62.0185 5.892932 +62.9995 0.691688 +65.0385 0.213961 +67.0542 1.549445 +68.9971 0.233559 +75.023 0.601757 +77.0386 18.100971 +78.0339 0.713541 +78.9944 39.606787 +81.0336 2.356763 +92.0257 0.331138 +92.0495 0.141137 +93.0101 1.94987 +95.0492 69.621409 +96.0444 1.086586 +97.005 0.34163 +102.034 1.983275 +104.0496 32.33437 +105.0336 42.163158 +105.0448 40.989897 +106.0419 0.169562 +109.0108 1.317375 +109.0649 0.246541 +120.0445 2.765837 +122.0599 0.146486 +124.9822 11.674331 +127.0155 0.57535 +130.0401 12.018922 +132.0445 15.46124 +137.0057 3.63979 +142.9928 100 +150.0551 1.66537 +151.9928 3.853455 +152.9829 0.238377 +157.0085 1.663484 +167.0163 7.649913 +167.9699 2.907638 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +51.0229 0.173088 +53.0386 1.471429 +62.0186 0.158276 +77.0385 1.149195 +78.9943 1.458608 +81.0336 0.139103 +93.0101 1.586947 +95.0492 4.996297 +99.0442 0.170528 +104.0495 21.005241 +105.0336 11.689961 +105.0448 3.215069 +110.9663 0.357392 +120.0446 2.381835 +124.9822 15.177519 +130.0402 0.682747 +132.0445 87.201129 +135.0442 1.29096 +137.0057 0.163221 +142.9928 100 +144.9968 0.131322 +150.0551 13.380429 +152.983 0.133021 +157.0084 2.178431 +160.0506 1.878558 +164.0708 1.090824 +167.0163 16.920904 +170.9699 2.68669 +182.9935 4.537987 +260.9805 1.913673 + +# SampleName = Cimaterol +# InChI = InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 +# InChIKey = BUXRLJCGHZZYNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1444 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000001000000000000000000010000010101000000000010000100010000000100010000010001000011101001100101000111111011110111111000000000000000000000000000 +58.0651 0.115205 +116.0493 0.106863 +131.0602 0.269965 +143.0603 2.941075 +145.076 1.574501 +159.0791 0.135616 +160.0869 72.289556 +161.0709 2.075296 +202.1338 100 +220.1441 0.293907 + +# SampleName = Cimaterol +# InChI = InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 +# InChIKey = BUXRLJCGHZZYNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1444 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000001000000000000000000010000010101000000000010000100010000000100010000010001000011101001100101000111111011110111111000000000000000000000000000 +116.0494 1.685736 +118.0524 0.132053 +131.0602 0.827754 +133.076 1.367759 +134.0599 0.155371 +143.0604 33.960835 +145.076 1.665849 +159.0791 0.453817 +160.0869 100 +161.0709 19.612102 +202.1339 14.786159 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +135.0132 0.104368 +166.9854 2.474551 +182.0089 100 + +# SampleName = Bromadiolone +# InChI = InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 +# InChIKey = OWNRRUFOJXFKCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00468400003228453 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.0707 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100010000001000010001000000000100000000001010100000011010011010000110000000001011100011010010110011110001010110101001111000000000000000000000000000 +59.0139 0.297923 +65.0397 0.553945 +67.019 0.119748 +78.9189 100 +93.0346 31.052741 +95.0139 0.235113 +101.0397 2.868452 +108.0217 0.451907 +115.0553 0.962393 +117.0347 10.346971 +119.0502 0.276048 +121.0297 0.118285 +130.0423 0.48049 +131.0502 0.237896 +133.0294 0.104674 +135.0453 0.899964 +137.0244 0.74279 +141.0711 1.955568 +143.0502 6.674061 +145.0298 0.231807 +145.0661 0.146483 +147.0453 0.20945 +159.0454 0.133842 +161.0245 1.188938 +178.0788 0.662098 +179.0869 0.280248 +187.0401 1.123396 +191.0863 0.456645 +193.0657 1.306497 +195.0816 1.117956 +205.0659 0.737209 +206.0736 1.884043 +207.0819 0.584601 +217.0659 0.283971 +219.0815 6.311668 +221.0608 0.3941 +221.0976 0.119662 +235.0766 0.102841 +249.056 0.537739 +250.0635 0.865103 +263.0714 2.044295 +272.993 0.10117 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026996000030976575 +# MSLevel = MS2 +# IonizedPrecursorMass = 470.0339 +# NumPeaks = 128 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +50.0151 1.718325 +51.023 1.503283 +52.0183 1.620503 +53.0022 1.655599 +53.0386 15.967217 +53.9975 0.519583 +54.0339 2.104545 +55.0179 0.302307 +55.0543 1.544091 +56.0495 0.747523 +57.0574 0.187998 +57.9872 1.365194 +58.995 25.257335 +59.9665 3.241112 +59.9903 0.269754 +60.9841 0.544475 +61.0073 2.182615 +62.0059 1.561849 +62.0151 4.823123 +63.023 14.622049 +64.0182 2.972828 +65.0022 0.171018 +65.0387 1.25622 +66.0339 0.233642 +67.0417 0.326217 +68.013 0.166269 +68.0495 0.319166 +69.0448 1.325634 +70.0652 9.042562 +70.995 1.421275 +71.9761 0.23517 +72.0028 0.172803 +72.984 39.544389 +74.0151 100 +75.0229 19.87826 +76.0181 1.202804 +76.0308 0.221706 +77.0022 0.671537 +77.0385 0.250032 +78.0339 0.169611 +79.0178 0.184018 +79.029 0.165679 +80.0495 2.523481 +81.0335 0.254989 +81.0448 1.108624 +81.0573 0.149502 +82.0651 0.135965 +82.945 7.054507 +83.9762 2.077336 +84.984 3.458519 +85.0075 0.290158 +85.0107 2.518408 +86.006 0.267201 +86.0151 2.828221 +86.9633 5.813381 +87.0105 2.472904 +87.023 11.43591 +87.0263 5.351479 +88.0182 11.173701 +89.0023 0.797554 +89.0386 3.409141 +90.0341 0.178998 +90.0465 0.502197 +92.0257 0.872099 +92.0496 0.122482 +93.0448 0.202473 +94.0653 0.284123 +95.0493 0.490053 +95.9761 1.041521 +96.0443 0.178166 +96.9841 20.103076 +97.9793 5.697176 +97.9919 0.772938 +98.0152 1.575618 +98.9996 1.1263 +99.0105 1.872634 +99.023 2.934641 +100.0183 7.448344 +100.0216 1.086189 +100.0307 0.773305 +101.0261 0.179254 +102.0338 0.202429 +102.0466 0.134896 +105.0448 0.571988 +106.945 11.888251 +107.9761 0.266316 +108.9841 60.366208 +109.9919 4.691898 +112.0182 0.8086 +112.0217 0.704205 +113.0261 0.731162 +113.0295 0.161974 +113.0387 0.511913 +114.0339 42.584663 +115.0417 0.165916 +115.0544 0.271669 +116.0497 0.248465 +118.0287 1.250987 +118.9452 0.541433 +120.9841 2.902282 +121.9794 1.156831 +121.9919 3.212109 +122.9997 1.838833 +123.0106 0.210012 +123.995 4.473562 +127.0417 1.079698 +128.0024 0.756195 +128.0496 0.785734 +129.0448 0.781449 +130.9451 2.53224 +132.0445 0.884635 +132.9607 3.271319 +135.9951 0.612143 +136.0076 0.593002 +140.0495 0.709409 +142.0055 0.260058 +144.9608 1.106791 +145.0162 0.142707 +147.995 3.488842 +149.0028 4.726834 +153.982 1.507674 +154.0401 0.212039 +156.9608 24.093539 +157.956 0.812909 +164.0011 0.734233 +166.0055 0.22824 +170.9638 0.133668 +172.9669 2.648521 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +56.0495 0.646051 +58.0652 14.521732 +70.0652 5.634586 +72.0808 2.048787 +82.0652 0.773363 +84.0808 1.206206 +85.0761 0.163999 +85.0886 0.645576 +97.0762 0.18761 +98.084 0.201967 +99.0918 0.147014 +136.0557 0.142921 +148.0559 0.149015 +155.0607 0.187905 +165.0826 0.231652 +173.1074 0.143428 +185.1075 0.894312 +196.0998 0.159144 +201.0662 0.142985 +203.0618 0.431421 +219.0926 0.315351 +221.0724 0.194401 +225.0827 0.185705 +237.0828 0.157794 +238.0662 0.589842 +242.078 0.356131 +243.0733 0.385568 +249.0825 0.132992 +251.0983 0.365665 +256.056 0.327727 +257.0648 0.486493 +257.0893 0.235172 +258.0728 1.258747 +263.0983 0.670831 +264.1056 0.282346 +265.1139 0.274094 +269.089 0.214743 +270.073 0.142473 +270.0967 0.161598 +271.0805 1.52986 +272.0887 0.359799 +273.0835 0.49245 +277.101 0.324213 +278.0725 0.199157 +278.1089 1.027262 +279.0931 3.195967 +280.1243 0.418951 +281.0885 2.240931 +282.0564 0.152132 +282.073 0.294404 +283.0679 1.303796 +284.0521 0.229589 +284.0761 0.384236 +285.0836 9.222144 +290.1091 0.213401 +291.0804 0.182201 +291.0941 0.351016 +291.1166 0.978079 +292.0883 0.455966 +293.0716 0.171046 +293.0949 0.539152 +293.1101 0.405002 +297.0836 1.245296 +299.0993 100 +302.0635 0.256983 +304.1247 0.319034 +305.0725 0.483709 +305.0946 0.347948 +305.133 0.344331 +306.1039 2.622778 +306.1402 10.398406 +307.0877 0.129233 +307.111 0.323453 +307.1481 0.279046 +308.1197 1.720822 +311.0853 0.237533 +311.0995 3.628491 +313.115 1.344062 +317.0727 0.150274 +318.1042 0.14561 +318.1386 0.272959 +319.0747 0.170282 +320.1191 0.350583 +323.0823 0.190083 +325.0797 0.37367 +325.0973 0.104089 +325.1153 0.212302 +326.1101 0.26559 +326.146 0.431238 +329.0731 0.183546 +333.1264 0.370428 +334.0992 1.976308 +334.1351 5.414911 +336.1509 2.574339 +338.1469 0.366046 +339.0816 2.482505 +339.1177 1.756213 +343.0892 0.193264 +352.089 0.412086 +352.1096 1.106886 +353.0974 0.224432 +354.1054 4.772845 +354.1408 3.423107 +356.1571 12.48272 +362.1301 3.275532 +367.1131 0.268059 +380.1411 1.542713 +382.1365 45.778533 +400.147 68.172164 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272399999332265 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.103 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +77.0386 0.133277 +105.0331 0.268687 +264.0769 100 +296.1031 60.247495 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03261199998405573 +# MSLevel = MS2 +# IonizedPrecursorMass = 492.2517 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.0035 9.791564 +65.0145 100 +79.0302 9.62898 +103.0302 6.762756 +117.0457 12.358196 +128.0379 7.694416 +129.0456 29.184706 +142.041 9.221607 +144.0567 38.859356 +155.0488 6.380958 +158.0361 53.064431 +172.0516 43.16874 +182.0357 26.020716 +182.0721 9.247182 +232.0751 39.33432 +272.0937 7.29983 + +# SampleName = Ethoprop +# InChI = InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 +# InChIKey = VJYFKVYYMZPMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015522000012424542 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0637 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000000000001000000100000000000001000100100101100100000101010100000001001000001110001010101100010000000000000000000000000000 +53.0022 0.16471 +63.0264 0.368436 +64.9787 0.369798 +67.9892 0.121403 +77.0419 17.323071 +96.9508 5.943056 +105.0734 0.950961 +112.9279 0.480359 +114.9614 38.086686 +119.0891 0.39365 +120.9873 0.690814 +123.0205 0.239575 +124.9822 3.911997 +128.9771 0.392401 +129.9304 0.262248 +130.9386 53.442646 +138.9978 16.269522 +148.9491 0.209518 +154.975 2.870857 +157.0085 0.515224 +158.9699 5.820885 +167.0292 3.871024 +172.9856 100 +183.0066 0.263819 +185.0397 3.539521 +190.9962 0.142384 +197.0223 0.229438 +201.0169 20.56003 +215.0326 31.304292 +243.064 7.319726 + +# SampleName = Azinphos-ethyl +# InChI = InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +# InChIKey = RQVGAIADHNPSME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0443 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100010110110111001100111101001011110101110100001011000111110111001111111111111000000000000000000000000000 +50.0152 40.024051 +51.023 100 +52.0183 0.483094 +52.0308 0.990981 +53.0023 2.427592 +53.0386 5.706045 +53.9975 0.237339 +55.0179 0.327526 +57.9872 0.439666 +59.9665 0.231364 +62.0151 0.768274 +62.9454 1.233141 +63.023 3.223976 +64.0309 0.398908 +64.9788 77.575328 +65.0387 35.104904 +66.0101 1.050953 +66.0465 0.272014 +68.9794 14.053612 +74.0151 5.815204 +75.0229 8.674912 +76.0182 3.974179 +76.0308 0.834462 +77.0386 12.745518 +78.0339 0.350153 +78.0465 0.505265 +78.9403 11.351542 +78.9944 1.017901 +81.0336 0.452616 +81.9872 2.43204 +82.995 0.501322 +91.0543 0.238012 +95.0492 15.031416 +96.0445 0.290614 +96.9509 5.623181 +98.9843 2.539023 +102.0339 0.99668 +104.0496 2.862136 +105.0449 10.330755 +108.0029 4.664675 +109.0108 5.24303 +114.9615 43.613631 +121.0107 0.20597 +128.9772 1.00215 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006536000000778586 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.079 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +157.0278 0.296288 +280.0532 93.134709 +312.0796 100 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015644000029624294 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0816 +# NumPeaks = 100 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +57.9757 0.793101 +67.0303 0.126019 +72.0093 0.32262 +84.0091 4.32178 +87.9864 0.367042 +93.0347 1.253933 +96.9993 0.674457 +100.0227 0.867814 +100.0406 0.12915 +107.0616 1.338475 +109.0773 0.218486 +111.0202 3.304446 +112.0229 21.53645 +117.046 0.121242 +118.03 2.179064 +119.0504 1.179245 +119.0615 3.250374 +120.0457 23.29656 +124.0227 0.371538 +124.0402 0.103433 +126.0199 0.908261 +129.013 2.539725 +131.0374 0.158505 +132.0456 0.442371 +132.0568 0.218408 +133.0296 0.397338 +134.0726 0.11076 +135.0566 23.803605 +136.0405 0.156111 +137.0068 0.160092 +138.0311 0.734318 +139.0274 0.112694 +140.0354 1.179024 +142.0333 0.424143 +144.0452 0.102039 +147.0566 0.101685 +148.0407 1.307838 +150.0566 0.102613 +150.0675 0.849167 +151.0514 1.083719 +152.0177 0.82648 +154.9924 2.208048 +156.0128 22.479485 +158.0488 0.155189 +162.0679 0.198636 +163.0516 7.52818 +164.083 0.162241 +165.0672 1.245541 +169.0444 1.764115 +170.0284 0.173046 +171.0565 0.325038 +173.0721 0.101254 +175.0515 1.840102 +178.0624 0.331269 +181.0446 0.624318 +182.0284 2.4456 +185.0597 0.929979 +187.0516 0.167694 +188.0355 2.508974 +189.0672 6.155962 +190.0624 2.757456 +191.0464 0.186718 +191.0698 0.155345 +196.0076 2.26922 +196.0549 0.159044 +197.0393 2.203583 +197.0593 0.192225 +198.0924 0.111922 +203.0466 0.975617 +205.0622 100 +206.0283 4.093674 +213.1038 1.44529 +215.0466 2.612174 +216.0543 0.154016 +217.062 0.967913 +221.0397 0.655571 +223.0551 22.199085 +224.0503 11.369889 +227.0829 1.560379 +229.0981 0.182102 +232.0077 2.619112 +232.0731 6.339968 +239.0829 0.394494 +240.1146 14.975871 +241.0988 3.529996 +242.0829 0.170424 +249.0343 23.705619 +255.078 0.18646 +256.1093 1.148567 +257.093 0.20309 +258.0598 3.606264 +267.078 1.995291 +268.0856 3.531666 +272.1046 2.599987 +274.0548 2.119927 +275.0863 1.728749 +284.1046 94.919473 +291.0813 12.183127 +301.0656 10.268756 +318.0922 15.249698 + +# SampleName = Ethoxyquin +# InChI = InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 +# InChIKey = DECIPOUIJURFOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040227999988928786 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1539 +# NumPeaks = 128 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000011100000000000000000000011010001000100111000000110001100000001011001011100111111011110111111000000000000000000000000000 +50.015 0.122723 +51.0228 0.145712 +53.0022 0.221023 +53.0386 1.97726 +53.9976 0.110937 +54.0338 0.23507 +55.0179 0.664497 +55.0543 2.833722 +56.0495 0.363212 +57.0699 2.408271 +59.0491 0.407966 +65.0386 6.571399 +66.0464 0.22424 +67.0542 1.69229 +68.0131 0.239568 +68.0493 0.105892 +69.0336 0.153585 +69.0699 0.244954 +70.0288 0.123358 +77.0385 1.482099 +78.0336 0.137476 +78.0464 0.243153 +79.0542 13.956887 +80.0495 1.596566 +81.0336 0.199949 +81.0574 0.578999 +81.07 1.97229 +82.0289 0.848446 +82.0651 0.705615 +83.0365 0.166949 +83.0491 0.485393 +83.0855 0.107284 +84.0444 0.162199 +89.0386 1.934942 +91.0543 7.118608 +92.0495 1.052444 +92.0623 0.140603 +93.0336 0.470487 +93.0574 1.95079 +93.07 2.685505 +94.0415 0.464149 +94.0652 4.286656 +95.0492 5.094501 +96.0445 0.829679 +102.0464 0.239362 +103.0543 8.259745 +104.0495 1.331555 +105.0448 2.869243 +105.0574 4.166055 +105.07 4.815573 +106.0652 21.567447 +107.0492 15.585869 +108.0444 2.874272 +108.0809 0.527115 +109.0523 4.26883 +110.0602 1.565736 +111.0441 2.658938 +115.0543 5.152568 +116.0495 3.000719 +116.062 0.748019 +117.0574 6.068196 +117.0699 2.73566 +118.0652 17.616313 +119.0731 5.18705 +119.0855 0.986788 +120.0809 17.291404 +121.0398 3.828877 +121.0649 2.066838 +121.1013 0.216803 +122.0601 16.887061 +128.0495 0.145386 +128.0621 1.463615 +129.0699 5.740029 +130.0653 7.78226 +130.0779 2.835343 +131.0493 2.004052 +131.0731 11.056029 +131.0857 0.650166 +132.0445 0.739749 +132.0809 11.243649 +133.0523 41.748849 +134.0601 36.654451 +135.0679 1.459544 +136.0756 1.007636 +137.0835 0.230573 +141.0699 0.517778 +142.0652 0.586554 +143.0495 0.532264 +143.0731 5.150596 +143.0856 0.653754 +144.0559 6.712574 +144.0809 5.025437 +145.0524 0.733 +145.065 1.236083 +145.0888 3.204985 +145.1013 1.762249 +146.0602 60.665005 +146.0966 25.186429 +147.068 18.887811 +148.0758 24.525656 +149.0836 0.488983 +150.0915 0.533631 +153.07 0.52775 +155.0604 0.887555 +155.0856 0.482647 +156.081 2.461921 +157.065 1.951286 +157.0888 3.939567 +158.0725 5.664833 +158.0966 14.012687 +159.068 11.177196 +160.0758 100 +161.0836 5.927154 +161.1203 0.859029 +162.0914 2.993959 +162.1277 0.802015 +172.0757 0.171158 +172.1122 2.654034 +173.0837 2.389507 +173.0962 0.585849 +173.1199 0.208761 +174.0915 94.826429 +175.0998 3.324688 +176.1072 0.449675 +188.1071 20.479794 +189.1148 1.048186 +190.1227 2.03221 +202.1228 17.308129 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +50.0151 0.357991 +51.0229 0.978744 +53.0386 6.994025 +55.0179 0.491887 +62.0185 1.592766 +62.9995 0.337402 +67.0543 0.356894 +77.0386 4.964163 +78.0339 0.121627 +78.9944 10.695053 +81.0335 0.800745 +93.0101 1.580966 +94.0415 0.54446 +95.0493 24.861181 +96.0447 0.332094 +102.0337 0.171355 +104.0496 33.747844 +105.0336 32.526474 +105.0448 14.525677 +120.0446 1.588443 +122.06 0.121158 +124.9822 13.83363 +127.0157 0.311052 +130.0401 4.476813 +132.0445 38.242266 +135.0441 1.09356 +137.0056 1.550499 +142.9928 100 +144.997 0.123057 +148.0218 0.736801 +150.0551 5.162798 +151.9929 0.534368 +157.0085 1.838229 +164.071 0.390531 +167.0163 12.195005 +167.9701 0.840779 +170.9704 0.1025 +182.9936 2.520724 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015276000056019257 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0884 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +65.0146 0.162764 +65.9986 0.119169 +95.0251 0.13361 +106.0174 0.761897 +129.0335 1.49669 +132.0204 0.137968 +133.0284 1.813715 +149.0232 0.28628 +156.0206 0.157168 +157.0283 6.067876 +160.0155 1.04384 +173.0233 0.370563 +219.0568 0.706459 +233.06 0.193589 +234.0685 0.176405 +235.0514 0.367992 +244.0517 0.122257 +260.0469 0.525951 +262.0626 100 + +# SampleName = Zopiclone +# InChI = InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 +# InChIKey = GBBSUAFBMRNDJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04208399997196466 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1123 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000010010000000001010110010111010011011110110101110011100111101111011111000111111000111111101001111111111111000000000000000000000000000 +50.0151 0.827595 +51.023 0.249077 +52.0182 1.449491 +53.0022 0.572818 +56.0495 0.604631 +60.984 0.368981 +61.9792 5.035657 +65.0022 0.237195 +66.0338 3.163596 +70.0651 0.287137 +75.0104 3.266195 +76.0181 67.618619 +77.0259 0.475439 +78.0338 0.259253 +79.0291 0.339448 +80.037 0.132397 +83.0604 0.279034 +84.984 7.933566 +94.0288 1.61926 +97.0397 0.615443 +97.0761 0.170068 +100.0182 2.521142 +101.0261 0.457143 +103.0291 1.5008 +104.0368 0.320163 +105.0448 0.143527 +111.9949 47.115412 +118.0288 0.577254 +121.0397 1.084664 +126.0107 0.165287 +127.0292 2.535435 +128.0371 0.981913 +130.0055 100 +131.048 0.151256 +135.9951 0.375385 +136.0268 0.182051 +136.9902 0.213129 +139.0058 4.333007 +144.0212 0.473684 +145.0397 0.320467 +148.0506 0.233682 +154.0055 0.176589 +154.0401 0.843477 +155.0351 0.315383 +155.0478 0.800349 +156.0556 0.198488 +157.0164 0.165897 +163.0058 0.878999 +164.0008 0.372878 +172.0505 0.381583 +181.0509 1.195137 +182.0587 0.3934 +187.0378 0.157606 +190.0168 0.623118 +217.0276 0.308888 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272399999332265 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.103 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +77.0386 0.293477 +95.0492 0.165868 +105.0336 5.116042 +159.0419 0.129463 +186.03 0.334038 +236.0814 0.100136 +264.0769 100 +296.1033 1.815368 + +# SampleName = Ethoxyquin +# InChI = InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 +# InChIKey = DECIPOUIJURFOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040227999988928786 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1539 +# NumPeaks = 129 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000011100000000000000000000011010001000100111000000110001100000001011001011100111111011110111111000000000000000000000000000 +50.0151 1.446462 +51.0229 1.393506 +52.0308 0.206896 +53.0022 1.267668 +53.0386 9.674101 +53.9975 0.251084 +54.0339 1.455257 +55.0179 3.103202 +55.0543 3.296084 +56.0495 0.385065 +57.0699 0.885269 +59.0491 0.162817 +63.0229 1.780002 +64.0308 0.169274 +65.0386 27.863219 +66.0464 2.435264 +67.0417 1.146835 +67.0543 6.068995 +68.0131 1.37994 +68.0495 0.862063 +68.9972 0.208945 +70.0287 0.237268 +77.0385 10.197348 +78.0338 0.901505 +78.0464 6.332458 +79.0416 1.997687 +79.0543 36.229868 +80.0131 0.713075 +80.0495 8.540358 +81.0336 2.319714 +81.0574 1.716849 +81.0699 0.829932 +82.0288 0.707028 +82.0413 0.17024 +82.0652 0.823923 +83.0366 0.203545 +89.0386 17.714595 +90.0339 0.723639 +90.0465 2.285262 +91.0543 42.844592 +92.0495 2.2669 +92.0621 0.158361 +93.0336 1.169217 +93.0574 6.784395 +93.07 4.318501 +94.0413 2.021312 +94.0652 8.187528 +95.0492 31.656393 +96.0444 2.93411 +102.0465 2.011244 +103.0543 23.081821 +104.0495 19.542137 +105.0337 1.841724 +105.0448 18.216146 +105.0574 21.243172 +105.07 10.058152 +106.0415 1.371899 +106.0652 20.48132 +107.0492 29.126008 +108.0444 5.128573 +109.0523 5.831438 +110.0601 1.679295 +111.0316 0.379116 +111.0441 3.045971 +112.0391 0.285233 +115.0543 34.387566 +116.0495 10.159946 +116.0621 3.38269 +117.0574 57.782011 +117.0698 3.099583 +118.0652 60.403703 +119.0494 0.80412 +119.0731 4.660741 +119.0855 1.219327 +120.0443 1.463069 +120.0809 7.326664 +121.0397 3.360372 +121.0649 1.163869 +122.0601 11.770463 +127.0543 1.249289 +128.0496 1.822447 +128.0621 12.433213 +129.0699 13.828922 +130.0653 39.514034 +130.0777 2.029887 +131.0731 77.925602 +132.0445 2.725212 +132.0809 31.381995 +133.0523 54.20954 +134.0601 16.767505 +135.0679 1.051377 +139.0542 0.304554 +140.0496 0.678364 +141.0574 0.410967 +141.0699 1.823991 +142.0652 3.441531 +143.0495 0.974058 +143.0731 18.880832 +144.0445 3.650894 +144.0559 5.718826 +144.0809 9.35819 +145.0524 2.901689 +145.0648 2.088818 +145.0888 17.794132 +146.0602 90.890094 +146.0965 35.085453 +147.068 4.615445 +147.0807 0.266064 +148.0758 5.286123 +152.0619 0.2632 +153.0702 0.265573 +154.0654 0.257675 +155.0606 3.592485 +156.0809 7.183754 +157.065 5.153798 +157.0887 5.531854 +158.0601 2.238047 +158.0724 2.048646 +158.0966 7.891588 +159.068 34.422376 +160.0758 100 +161.0837 0.831415 +162.0551 1.370161 +172.0759 1.702675 +172.1124 0.701644 +173.0837 5.935777 +174.0915 68.518299 +188.1074 1.766993 +202.1227 0.942746 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272399999332265 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +264.0767 5.302892 +296.1031 100 + +# SampleName = Azinphos-ethyl +# InChI = InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +# InChIKey = RQVGAIADHNPSME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0460019999763972 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0443 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100010110110111001100111101001011110101110100001011000111110111001111111111111000000000000000000000000000 +51.0228 0.138295 +64.9786 0.259995 +75.0263 0.674345 +77.0385 0.662373 +96.9506 1.900709 +104.0496 1.950677 +105.0336 3.127026 +109.9825 0.145019 +114.9614 39.137447 +120.0447 0.278398 +124.9821 4.038852 +126.9435 0.86801 +128.977 1.676051 +132.0445 100 +135.9976 0.238717 +136.022 1.162322 +137.0056 11.863223 +138.0138 2.365985 +142.9387 30.188208 +148.0217 5.904031 +150.0551 9.125335 +152.9829 0.945756 +153.0135 17.771892 +160.0507 61.521348 +164.0706 0.865398 +166.0323 13.411429 +170.9699 55.55666 +171.0241 34.825646 +197.009 0.329486 +199.0013 15.534729 +216.9719 0.932284 +232.9493 78.027458 +260.9807 81.955956 +261.9759 7.698783 +289.0119 21.826563 + +# SampleName = Clomipramine +# InChI = InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 +# InChIKey = GDLIGKIOYRNHDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04758400001492191 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1623 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000011000010000111000001000000110101011001100110100110010010000011011000101101111001011010111101000000000000000000000000000 +56.0495 0.966773 +57.0574 0.127843 +58.0652 100 +71.073 1.256625 +84.0808 0.186087 +86.0965 41.601305 +91.0543 0.215989 +125.0155 0.140507 +130.0653 0.160747 +158.0965 0.178561 +165.0701 0.197569 +179.0859 0.102055 +191.0731 0.107649 +192.081 1.617057 +201.0344 0.113823 +204.0811 0.121588 +206.0968 1.267402 +207.1045 2.366498 +212.0392 0.114004 +214.0421 0.201452 +220.1123 2.543243 +226.0417 0.249516 +227.0499 16.243066 +228.0577 0.15729 +234.128 0.952203 +235.1357 0.248298 +240.0578 0.185748 +241.0659 0.11962 +242.0733 4.121353 +254.0736 0.339807 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015276000056019257 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0884 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +50.0035 0.16627 +64.0067 0.210016 +65.0146 2.507882 +65.9987 2.763667 +68.0017 0.568712 +68.0142 0.122922 +78.0225 0.102188 +87.0114 0.846026 +89.0146 0.948828 +90.0225 2.140421 +91.0065 0.774646 +92.0255 2.179573 +93.0095 0.723185 +95.0252 3.941585 +101.0146 0.13796 +102.0224 1.70862 +103.0066 0.127454 +103.0178 0.12726 +105.0332 1.257939 +106.0174 14.609053 +108.0206 0.109538 +113.0149 0.152088 +114.0226 1.493656 +115.0304 4.948567 +116.0257 0.140851 +117.0096 0.167268 +118.0174 0.517879 +120.0093 1.00527 +129.0335 33.242949 +130.0174 0.834295 +132.0205 1.825361 +133.0284 40.052599 +134.0124 1.039831 +136.0154 1.450268 +144.0207 0.220367 +145.0284 1.558242 +147.0203 2.003375 +149.0233 6.09658 +156.0207 3.993399 +157.0284 100 +158.0362 1.247884 +160.0155 22.115631 +161.0233 0.168509 +173.0233 8.328134 +186.0314 0.160573 +188.0103 0.516919 +191.0617 0.564793 +192.0455 0.504746 +194.0617 0.121506 +205.0649 0.486449 +206.0488 0.993686 +216.0568 0.151765 +217.0415 0.365753 +219.0567 2.12959 +232.0517 0.564691 +233.0598 1.211854 +234.0432 0.149329 +235.0515 0.619716 +244.0518 0.101936 +245.0601 0.155951 +260.0469 3.44787 +261.0544 0.121868 +262.0626 29.058901 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272399999332265 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.103 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +50.0152 85.104467 +51.023 100 +52.0183 7.803637 +52.0308 1.69802 +53.0023 1.477046 +53.0261 1.218122 +53.0386 19.89166 +53.9975 0.999729 +54.0339 1.685373 +55.0179 2.271599 +55.029 0.252219 +61.0074 1.156758 +62.0152 5.471213 +63.023 17.373565 +64.0182 8.986522 +64.0308 2.106366 +65.0022 7.460408 +65.026 2.410223 +65.0386 3.033993 +66.0101 1.555713 +67.0417 3.711888 +67.0543 0.320833 +68.0257 0.346105 +68.0495 0.228515 +69.0084 7.05639 +74.0151 1.161308 +75.0104 3.488268 +75.023 2.791992 +76.0182 53.406703 +77.026 66.307559 +77.0386 53.443046 +78.0339 32.064183 +79.0417 1.729505 +81.0336 2.80434 +87.0229 1.348965 +88.0183 1.206712 +89.0261 1.194707 +89.0386 4.71448 +90.034 3.932013 +91.0418 1.281243 +91.0543 0.893238 +94.0288 0.591859 +94.0414 0.890274 +95.0492 51.75381 +96.0445 3.070302 +102.0338 0.294463 +102.0465 0.706574 +103.0292 6.993655 +104.037 13.194173 +105.0448 57.558544 +113.0386 4.897587 +114.034 0.974094 +115.0543 4.117522 +116.037 0.693903 +120.0318 0.177364 +121.0399 1.536558 +125.0388 0.297512 +126.0465 2.538026 +127.0543 0.947284 +128.0621 1.557867 +129.0448 0.806651 +130.0402 4.21556 +131.048 1.809592 +136.0269 1.628224 +137.0387 0.80285 +138.0467 0.318649 +139.0544 7.367876 +140.0496 4.896098 +145.0649 0.293987 +150.0465 0.774787 +153.0574 0.809194 +155.0606 1.267119 +158.0348 0.183925 +164.0497 1.754455 +166.0655 0.354025 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272399999332265 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.103 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +50.0152 11.13354 +51.023 8.653344 +52.0182 0.347622 +52.0308 0.115358 +53.0386 33.41675 +55.0179 2.559891 +63.0229 0.804564 +64.0182 0.691837 +64.0308 0.163407 +65.0023 0.772562 +65.0261 0.17629 +65.0386 0.170434 +66.0101 0.109741 +66.0464 0.148834 +67.0417 0.547704 +67.0543 0.334797 +68.0495 0.101806 +68.9972 0.331935 +69.0084 0.154863 +75.0229 0.310031 +76.0182 3.4751 +77.026 14.430327 +77.0386 72.213803 +78.0339 3.351578 +79.0417 1.935807 +80.0369 0.574373 +81.0335 4.11248 +89.0262 0.280877 +90.0339 0.65206 +91.0417 0.566225 +91.0543 0.300472 +92.0494 0.12877 +94.0289 0.160267 +94.0414 1.74322 +95.0492 100 +96.0445 0.398313 +102.0339 0.136557 +103.0292 5.559789 +103.0417 1.086994 +104.037 23.327377 +105.0336 17.471884 +105.0448 88.06482 +106.0289 0.141895 +109.0649 0.438118 +113.0386 0.305561 +115.0293 0.317197 +115.0544 2.032012 +116.0371 1.024234 +116.0495 0.153294 +118.0527 0.3616 +119.0604 0.302759 +120.0319 0.410506 +121.0397 1.42649 +122.0475 0.114585 +127.0545 0.514924 +128.0495 0.1761 +128.0622 0.472533 +130.0401 20.557108 +131.0242 3.870472 +131.0479 17.56784 +132.0558 2.252415 +136.0269 1.245432 +139.0543 4.563047 +140.0496 4.458677 +141.0701 0.367046 +145.0511 0.143595 +145.0647 0.559303 +146.0714 0.151942 +148.0506 0.390965 +150.0664 1.652046 +152.0623 0.155423 +153.0574 0.475777 +154.0653 1.112528 +155.0605 1.139642 +156.0808 0.516562 +158.0353 0.3762 +159.0429 9.737675 +160.0509 0.655701 +160.0619 0.14411 +164.0497 1.397989 +165.0448 0.124218 +165.0574 0.121958 +166.0653 4.097037 +167.0731 1.623615 +169.065 0.324354 +174.0299 0.453899 +177.0573 0.375838 +179.0606 0.511484 +181.0761 1.36045 +182.0602 0.128389 +186.0296 0.125799 +186.0414 1.433743 +191.0327 3.23646 +191.0603 0.646993 +192.0683 0.562226 +193.0759 0.106393 + +# SampleName = Azinphos-ethyl +# InChI = InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +# InChIKey = RQVGAIADHNPSME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0460019999763972 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0443 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100010110110111001100111101001011110101110100001011000111110111001111111111111000000000000000000000000000 +50.0152 62.890077 +51.023 100 +52.0182 1.795315 +52.0308 1.426425 +53.0023 3.511548 +53.0387 2.461172 +53.9975 0.270783 +57.9872 0.594669 +59.9666 0.340153 +62.0151 1.618253 +62.9453 2.823492 +63.023 4.595061 +64.0307 0.295549 +64.9788 62.439411 +65.0386 15.839751 +66.0101 2.371725 +66.0464 0.307158 +68.9794 18.627935 +74.0151 10.214743 +75.023 6.824298 +76.0182 3.794179 +76.0307 1.564384 +77.0386 6.561489 +78.9403 7.943358 +78.9943 0.49063 +81.9872 3.320517 +82.9894 0.321064 +95.0492 7.624893 +96.951 2.144286 +98.9843 2.929508 +105.0448 5.514383 +114.9614 16.228877 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.033184000017172366 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1445 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +69.0348 0.388514 +71.0504 1.382569 +75.0242 32.180458 +77.0398 2.558447 +83.0503 2.461564 +93.0347 8.820935 +103.0191 7.422451 +105.0347 1.477288 +107.0503 3.421439 +111.0817 2.161821 +119.014 11.097395 +121.0297 88.417556 +125.0973 6.297004 +127.113 100 +129.1288 0.513931 +134.0375 56.561491 +135.0454 6.309235 +147.009 38.298038 +165.0195 1.251741 +179.0353 0.561307 +190.9988 1.956924 +203.144 1.149158 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 288 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +50.0151 1.608107 +51.0229 3.032405 +52.0181 0.913215 +53.0023 38.446387 +53.0386 2.865062 +53.9974 0.862712 +54.0339 0.639243 +55.0179 0.905834 +55.0542 1.81441 +56.0495 34.836533 +57.0136 3.247177 +57.0574 5.399941 +58.0652 13.654775 +62.0151 0.837619 +63.0229 6.671397 +65.0386 4.485835 +67.0416 1.632525 +67.0543 0.507456 +68.0495 5.897641 +69.0447 0.651404 +70.0652 36.292867 +72.0808 10.288221 +74.015 0.781134 +75.0229 9.051794 +76.0307 0.441 +77.0022 0.554627 +77.0386 4.226691 +78.0337 1.693074 +78.0464 2.078017 +80.0495 2.655395 +81.0135 0.915598 +81.0336 0.536305 +82.0652 2.798694 +83.0292 17.005988 +83.0603 1.886973 +84.037 2.554371 +84.0809 11.185401 +86.0964 3.310351 +87.0103 0.433166 +87.0229 2.276988 +88.0183 0.560221 +88.0308 2.829146 +89.0386 45.064621 +90.0339 2.823048 +90.0465 3.539572 +91.0417 0.445602 +91.0543 3.675944 +92.0257 0.884266 +92.0495 1.746539 +93.0137 0.584574 +93.0337 0.404861 +94.0216 1.465001 +95.0292 1.800951 +95.0492 6.694633 +96.0371 4.007083 +96.0445 3.273009 +97.0324 0.634253 +97.0449 0.840345 +97.0763 0.477377 +98.084 0.955176 +99.023 1.567407 +100.0183 2.217562 +101.0387 4.59386 +102.0339 1.851713 +102.0465 9.697799 +103.0416 1.526843 +103.0543 7.469379 +104.0495 5.936315 +105.0449 6.17886 +105.0573 2.120474 +106.0214 2.828788 +107.0292 52.623159 +108.0245 10.051735 +108.037 15.168446 +109.0449 26.837757 +110.0401 2.44667 +112.0185 0.385083 +113.026 0.703647 +113.0389 3.664062 +114.034 14.823676 +114.0466 1.912319 +115.0417 9.51714 +115.0543 24.200464 +116.0496 20.273481 +117.0574 9.543982 +118.0287 2.217179 +118.0651 1.848123 +119.0292 0.654639 +119.0492 3.786841 +120.0245 1.588871 +120.0371 10.780472 +120.0442 0.702002 +121.0323 11.727148 +121.0448 4.705883 +122.0402 10.796371 +123.0354 5.488473 +123.048 1.572216 +124.0557 1.493102 +125.0388 2.973527 +126.034 6.199974 +126.0466 3.271993 +127.0419 4.474068 +127.0543 8.041118 +128.0496 30.448601 +128.0621 12.153718 +129.0448 20.544828 +129.0574 15.206307 +129.0699 1.513807 +130.0403 1.669508 +130.0653 12.564865 +131.0292 0.886862 +131.037 0.846292 +131.0606 3.696085 +132.0245 17.663788 +132.0368 1.714777 +132.0445 4.895233 +133.0324 10.871318 +133.0449 21.144297 +134.0402 62.248204 +134.0601 10.514206 +135.0479 48.612434 +136.0195 4.237932 +136.0559 10.501872 +137.0272 0.431513 +137.0513 0.495826 +138.0349 1.617248 +139.0294 2.776735 +139.0543 1.780011 +140.027 1.571353 +140.0372 1.448772 +140.0496 16.686194 +141.0449 4.62219 +141.0574 9.392645 +142.0289 2.772761 +142.0528 2.344327 +142.0653 6.632173 +143.0493 0.430934 +143.0605 5.151976 +143.0732 1.535851 +144.0244 0.5992 +144.0445 2.841679 +144.0558 4.921639 +144.0812 0.442179 +145.0323 2.049691 +145.045 0.801414 +145.065 5.56761 +146.0402 19.804977 +146.0528 16.988222 +146.0601 3.771993 +147.0354 4.966305 +147.048 17.485205 +147.0605 5.743997 +148.0436 6.470109 +148.0558 100 +149.0513 5.175062 +149.0637 2.362518 +150.0352 4.013728 +150.0589 2.86626 +150.0718 0.658451 +151.043 3.742464 +151.0671 0.535779 +152.0506 11.658381 +152.0621 1.508745 +153.0451 3.065822 +153.0573 3.525632 +154.0402 8.695333 +154.0653 44.468222 +155.0605 45.643091 +155.073 2.669562 +156.0446 3.682427 +156.0683 14.828997 +156.0809 1.674651 +157.0397 1.843323 +157.0454 0.727476 +157.0525 0.805362 +157.0762 2.624591 +158.0403 10.58491 +158.0603 2.209545 +159.036 0.62249 +159.0481 10.302778 +159.0554 2.625867 +160.0194 2.167486 +160.0434 6.177134 +160.0558 8.883238 +161.0273 5.917015 +161.0513 36.773799 +161.0636 7.737324 +162.0352 17.342779 +162.0461 9.179332 +162.0587 5.328012 +162.0714 3.439534 +163.0428 3.086025 +163.0553 0.568269 +163.0667 2.478809 +164.0507 7.419541 +165.0451 0.862496 +166.0528 4.031602 +166.0655 2.763415 +167.0607 8.728827 +167.0729 3.665221 +168.0083 0.887263 +168.0446 0.863436 +168.0558 1.785457 +168.0683 8.745961 +168.0808 2.213204 +169.0399 0.704864 +169.0515 0.784187 +169.0761 6.094871 +170.0344 0.491178 +170.0472 0.403456 +170.0601 2.103724 +171.0477 0.704009 +171.0553 0.710456 +172.0558 37.961186 +173.0513 17.204232 +173.0637 11.10666 +173.071 1.386195 +174.0352 19.577427 +174.0591 25.212349 +174.0713 17.51019 +175.0429 1.514182 +175.0668 22.396277 +176.0509 9.519119 +176.0747 11.34286 +177.0464 0.603607 +177.0585 1.668622 +178.0304 0.680946 +178.0659 1.539349 +179.0379 2.5993 +179.0607 3.380673 +180.0457 15.528704 +180.0554 1.594209 +180.0684 2.007146 +181.0761 9.925376 +182.0603 3.264182 +182.0842 1.723602 +183.0554 1.452533 +183.0682 0.469964 +183.0922 0.483338 +184.0558 2.964653 +184.0635 2.129814 +185.0516 3.637719 +185.0637 8.026998 +185.0714 3.013493 +186.0589 5.082057 +186.0714 3.06906 +187.0304 3.440645 +187.0429 4.710833 +187.0668 13.486029 +188.0145 9.693565 +188.0257 2.394931 +188.0383 0.776518 +188.0508 4.277717 +188.0745 0.913358 +189.0461 13.588842 +189.0825 2.066843 +190.0412 2.356242 +190.0665 0.447782 +191.0614 0.904184 +193.0762 2.412033 +194.0613 0.709931 +195.0192 0.5691 +195.0309 1.577039 +195.0556 3.192966 +195.092 1.45463 +197.0711 2.077348 +199.0668 2.052885 +200.0507 5.68185 +200.0747 2.322043 +201.046 0.537679 +201.0588 6.8312 +201.0823 9.487237 +202.0306 0.502328 +202.0665 7.312018 +202.0903 0.642967 +203.0617 27.649665 +205.0767 2.474181 +206.0252 1.968038 +208.0871 2.026084 +209.0713 2.389279 +211.0667 0.554551 +215.0253 10.681694 +215.0616 6.525527 +217.0412 0.765529 +227.0622 0.719127 +229.0775 5.778024 +233.0362 1.529693 +243.0568 0.687232 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010072000009131443 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0373 +# NumPeaks = 217 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +53.0385 0.132582 +54.0338 0.108636 +55.0291 1.087109 +56.0494 0.129776 +57.0448 3.298318 +58.995 0.127295 +59.9903 0.154764 +62.0059 0.106011 +65.0387 0.175415 +66.0338 0.127554 +68.0495 2.494631 +69.0448 3.51313 +70.065 0.108667 +71.0353 3.699455 +72.0556 1.438904 +73.0396 0.458585 +74.0059 0.628983 +80.0495 2.721468 +81.0448 0.602523 +81.0573 0.114797 +82.0288 0.17226 +82.0651 0.305352 +83.024 0.314714 +84.0557 4.749527 +84.9743 0.417016 +85.0107 6.673554 +85.0397 5.468988 +86.0059 0.904978 +87.0263 0.101676 +89.0169 0.113135 +92.0495 0.352331 +93.0449 0.134258 +93.0576 0.163276 +94.0401 0.439995 +94.0652 0.172062 +95.0605 1.588794 +96.0557 11.192846 +97.0107 2.956432 +97.0397 1.661191 +98.006 0.420132 +98.0237 0.845484 +98.035 0.721887 +98.0476 0.657328 +99.0015 0.129805 +99.0138 0.381717 +99.0263 0.441762 +100.0216 6.939468 +100.0506 22.596718 +101.0169 0.722365 +102.0009 0.321008 +102.0372 0.142791 +105.0447 0.174885 +106.0527 0.723986 +107.0605 6.65103 +108.0444 0.462922 +108.0557 0.3658 +108.0683 2.892077 +109.0509 0.158438 +109.0762 0.820877 +110.0059 0.142143 +110.035 1.195013 +110.0602 0.109696 +111.0013 0.34219 +111.0427 0.423411 +111.0554 1.49509 +111.0667 0.188914 +112.0216 14.354444 +112.0394 6.720809 +112.0506 4.042525 +113.0056 0.123825 +113.0169 1.515062 +113.0295 1.585519 +113.0585 0.597819 +114.0008 0.122741 +114.0122 0.124292 +114.0247 0.610396 +114.0373 1.820839 +116.0278 0.37654 +117.0117 0.170544 +118.0526 0.134591 +119.0605 2.588773 +120.0683 8.189709 +121.0762 0.611098 +122.0059 0.929056 +122.035 0.39806 +122.0714 0.534535 +123.0137 0.169757 +124.0217 24.864922 +124.0507 8.171549 +125.0057 0.400533 +125.017 0.30603 +126.001 1.890024 +126.0121 1.218995 +126.0373 4.992979 +126.9962 0.124659 +127.02 1.856292 +127.0326 0.442951 +128.0167 0.452633 +128.0278 8.658211 +129.0006 1.133001 +129.0117 2.049755 +129.0354 0.579922 +130.0196 0.865086 +132.0558 0.699022 +132.989 32.536883 +134.0713 2.248968 +135.0553 0.470244 +135.0793 0.138031 +136.0218 1.06001 +136.0393 0.160032 +136.0507 0.457013 +136.087 0.7602 +137.0171 0.552342 +137.0347 0.111402 +138.0374 0.384347 +138.0663 0.468959 +139.0326 17.564896 +140.0166 2.36193 +140.028 0.986832 +140.0403 0.461126 +140.0454 2.715053 +141.0118 0.497222 +141.0482 7.23488 +142.0319 0.11721 +144.0115 3.2083 +145.0635 0.480109 +146.0716 0.717544 +147.0555 0.172957 +147.0667 0.355464 +147.0793 2.235894 +148.0505 0.104182 +148.0632 0.142925 +148.0744 0.447617 +149.0824 1.519869 +150.001 0.177159 +150.0245 0.307469 +150.0662 0.600254 +151.0326 11.25696 +151.0502 0.767951 +152.0166 8.874356 +152.0456 0.533002 +153.0483 40.270872 +154.0071 1.444514 +154.032 0.186452 +154.0433 0.502409 +155.0149 0.401373 +155.0275 0.142525 +156.0115 100 +156.0224 5.855445 +157.0194 4.734705 +157.0304 3.724444 +158.0272 5.41073 +159.0224 0.13662 +160.0507 0.11276 +161.0823 5.208902 +162.0664 3.688014 +162.0902 3.122177 +163.0326 3.577703 +164.0167 0.182616 +164.0282 0.398094 +164.0821 0.742172 +165.0356 0.141893 +166.0436 25.405673 +167.0276 2.863753 +168.0116 3.966247 +168.0225 1.226837 +168.0517 0.29048 +168.0591 1.596229 +169.0433 0.826191 +170.0273 0.553123 +173.0584 0.406336 +175.0617 0.187685 +176.0456 0.109395 +177.0774 0.8292 +178.0435 20.336887 +179.0276 6.369062 +180.0592 5.803011 +181.0431 2.404741 +182.0384 0.640106 +183.0225 0.795696 +184.018 1.173988 +185.038 1.595236 +189.0773 1.53611 +190.0612 0.181725 +190.085 2.844631 +192.0227 1.708833 +193.0066 0.87087 +193.0545 3.963996 +193.0722 0.527833 +194.0385 1.701363 +195.0224 4.939707 +195.0701 3.073966 +196.0541 1.66263 +197.0382 2.804462 +205.0724 1.068621 +206.0385 8.096065 +207.0225 3.486372 +208.0541 4.570084 +209.0379 0.152947 +210.0334 3.57254 +221.0494 3.223493 +222.0332 0.768808 +223.065 4.609122 +224.049 0.730539 +225.033 1.471995 +233.0671 0.837679 +234.0341 0.161472 +234.0745 0.163268 +239.0597 0.589054 +249.0443 1.140143 +250.0286 0.278651 +251.0708 0.270751 +252.044 24.549799 +267.0551 1.727637 +270.0001 0.316964 +295.0611 15.02634 +323.0561 1.661889 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010072000009131443 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0373 +# NumPeaks = 81 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +50.0152 33.435029 +51.023 60.040168 +52.0183 27.223034 +52.0308 10.428697 +53.0023 20.293748 +53.0387 79.979097 +53.9976 8.566311 +54.0339 32.894835 +55.0292 87.993488 +56.0132 3.84099 +56.0369 1.20208 +56.0495 6.655373 +56.9794 35.471353 +57.0448 13.680006 +57.9747 33.510505 +57.9872 97.31701 +58.9825 25.35829 +58.9951 100 +59.9665 40.485229 +59.9903 42.816115 +62.0152 4.486009 +63.023 19.146295 +63.9437 12.546817 +64.0182 15.532891 +64.0308 1.532711 +65.0261 4.483028 +65.0386 21.094749 +66.0339 40.801553 +66.0465 2.226172 +67.0291 16.24255 +67.0417 13.394345 +68.037 9.052412 +68.0496 11.198791 +68.9794 54.918618 +69.0448 43.942785 +69.9746 37.202078 +69.9872 5.556473 +70.9825 14.332169 +70.9951 39.97543 +71.9903 14.692884 +72.0029 5.330823 +72.9981 28.086828 +74.0059 1.820242 +76.0182 4.449183 +78.0339 30.050435 +79.0417 8.326888 +80.0495 68.045725 +81.0448 26.381447 +81.9873 3.529962 +82.0526 13.156924 +82.995 4.960851 +83.024 5.957863 +83.9904 7.202621 +84.0029 4.151729 +84.0319 20.891528 +84.0444 1.434494 +84.0557 1.45096 +84.9856 3.52046 +85.0107 9.372853 +86.0059 13.444944 +90.0339 1.032436 +91.0417 1.673873 +92.0369 2.214289 +92.0496 3.568746 +93.0449 21.558064 +94.9951 5.33089 +95.0367 1.651444 +95.0605 5.258907 +95.9904 1.397312 +96.0445 25.536433 +97.0108 12.435605 +97.0398 1.154573 +105.0448 12.644767 +106.0527 14.523774 +107.0605 33.985503 +110.0059 6.878732 +111.0317 1.470385 +112.0218 1.802752 +118.0524 1.027296 +119.0605 14.127902 +122.0063 1.712657 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03792800004021046 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0227 +# NumPeaks = 28 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +57.9757 2.948784 +69.0208 84.715 +98.036 1.628898 +108.0318 1.37934 +109.0158 1.485109 +126.0425 2.009598 +127.0086 11.420268 +127.0263 3.829913 +130.9745 16.647506 +137.0181 0.422252 +143.0034 16.599384 +144.057 0.449023 +150.0021 0.42373 +151.0338 1.142593 +156.0128 2.52103 +163.034 2.341109 +165.0128 1.220524 +167.0287 100 +168.0126 4.866903 +174.0432 0.736026 +178.0448 3.164509 +179.0285 0.522683 +184.03 9.325513 +207.0236 30.113257 +234.046 3.39444 +243.0636 3.152766 +251.0135 48.118671 +277.0515 12.758447 + +# SampleName = Clomipramine +# InChI = InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 +# InChIKey = GDLIGKIOYRNHDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04758400001492191 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1623 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000011000010000111000001000000110101011001100110100110010010000011011000101101111001011010111101000000000000000000000000000 +51.023 0.248588 +53.0387 0.110739 +56.0495 7.082166 +57.0574 0.494363 +58.0652 100 +62.0151 0.181086 +63.023 0.993978 +65.0386 1.259305 +70.0652 0.277229 +71.073 1.03698 +75.023 0.364701 +77.0386 0.253749 +86.0965 0.895193 +89.0386 5.589037 +90.0465 0.682571 +91.0543 1.128645 +95.0492 0.681475 +98.9996 0.371048 +102.0466 0.299801 +103.0543 0.322817 +105.0449 0.371929 +113.039 0.185468 +114.0465 0.218279 +115.0544 2.379287 +116.0496 0.210751 +117.0573 0.384655 +124.0077 0.101475 +126.0463 0.112581 +127.0417 0.106878 +128.0496 0.703669 +128.0621 0.229696 +129.0448 0.358982 +130.0653 0.555066 +139.0544 3.130535 +140.0497 1.861797 +140.062 0.284469 +149.0156 0.101137 +150.0466 0.437783 +151.0545 0.220837 +152.0623 1.813926 +153.0575 0.285681 +163.0544 3.857061 +164.0622 3.735765 +165.0701 12.676533 +166.0654 3.295386 +167.0732 0.499052 +168.0571 1.618441 +169.065 0.624027 +176.0623 1.060148 +177.0576 1.219921 +177.0697 0.650861 +178.0779 2.921199 +179.0606 0.275245 +179.0728 0.444852 +180.081 0.467364 +189.0576 0.383727 +189.07 0.569256 +190.0653 12.58536 +191.0731 21.369794 +192.081 2.57422 +193.0888 0.235409 +194.0602 0.219466 +196.0522 0.399258 +199.0311 0.993127 +200.0266 0.523438 +201.0345 0.434005 +203.0733 0.421451 +204.0811 4.789279 +205.0889 0.310087 +206.0967 0.412103 +216.0812 0.239607 +217.0889 0.673015 +218.0966 0.321547 +225.0344 0.894477 +226.042 0.983581 +227.0504 0.185476 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +50.0152 40.659802 +51.023 100 +52.0183 0.854709 +52.0308 1.02698 +53.0023 1.399465 +53.0386 4.32066 +59.9665 2.463929 +62.0152 0.387127 +62.0185 0.233939 +62.9454 0.839429 +62.9995 1.999831 +63.023 3.270862 +64.0182 0.250084 +64.0309 0.353675 +64.9787 0.24849 +65.0022 2.279838 +65.0386 1.449769 +66.0101 0.903214 +66.0464 1.547803 +67.0543 0.297086 +68.9794 1.781879 +69.9872 1.12087 +74.0152 6.19258 +75.0103 1.197681 +75.023 9.315445 +76.0182 4.73755 +76.0308 1.739044 +77.0386 12.543244 +78.0339 0.292486 +78.0464 0.372416 +78.9944 4.205114 +81.01 0.446062 +81.0335 0.71466 +81.9872 0.290892 +92.0256 0.404434 +92.0369 0.221209 +93.01 0.980457 +94.0414 0.380911 +94.995 1.075554 +95.0493 13.707063 +96.0028 0.382755 +97.0049 0.230568 +102.0338 0.248581 +104.0496 1.612909 +108.0027 0.859878 +127.9923 0.226561 + +# SampleName = Bromadiolone +# InChI = InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 +# InChIKey = OWNRRUFOJXFKCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00468400003228453 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.0707 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100010000001000010001000000000100000000001010100000011010011010000110000000001011100011010010110011110001010110101001111000000000000000000000000000 +65.0397 1.128976 +67.0189 0.34431 +78.9189 100 +93.0346 1.108405 +101.0396 0.100507 + +# SampleName = Dichlorophen +# InChI = InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 +# InChIKey = MDNWOSOZYLHTCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008920000027501374 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.9985 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +91.019 0.278843 +126.9956 100 +231.0215 0.113583 +266.998 0.10776 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.033184000017172366 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1445 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +75.0242 100 +121.0295 0.928938 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.033184000017172366 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1445 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +75.024 0.16679 +77.0397 0.939577 +93.0347 0.324276 +105.0346 0.453535 +107.0504 6.558897 +119.0141 0.159843 +121.0297 26.61523 +125.0974 0.998066 +127.113 44.564775 +129.1287 3.956556 +134.0375 100 +135.0453 3.914935 +147.009 13.643065 +149.0246 0.354938 +155.1079 0.285446 +165.0192 0.560714 +173.1187 0.435678 +179.0351 0.408237 +190.9989 0.664993 +203.1444 0.426877 +205.16 3.430735 +231.1394 0.736317 +233.155 4.073892 +277.1448 12.385387 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.033184000017172366 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1445 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +69.0346 0.41228 +71.0502 0.503143 +75.0242 100 +77.0399 0.928451 +83.0504 0.635423 +93.0347 2.355576 +103.0191 4.011484 +111.0818 0.697104 +119.0142 2.133482 +121.0297 16.719639 +125.0973 2.123263 +127.113 6.157953 +147.0091 3.645272 + +# SampleName = Danofloxacin +# InChI = InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) +# InChIKey = QMLVECGLEOSESV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04572000000280241 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.1561 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110010111010001001111110001011001100110101111001111000111111100111111101011111111111111000000000000000000000000000 +58.0651 0.116763 +67.0542 0.3024 +68.0495 1.021498 +70.0651 2.341751 +79.0542 0.845499 +80.0495 0.213898 +81.0573 0.786503 +82.0651 7.655993 +83.0729 1.379119 +84.0808 0.839919 +94.0652 2.561378 +96.0808 10.200702 +97.076 0.114818 +97.0887 0.270032 +178.0539 0.18859 +187.0667 0.111365 +189.0825 0.126718 +196.0633 0.100108 +202.0663 0.317037 +203.0618 0.367691 +204.0695 0.138234 +204.0819 0.105338 +214.0901 0.152967 +215.0617 0.951759 +215.0981 0.103792 +216.0696 0.461514 +217.0773 0.265023 +218.0489 0.700941 +218.0853 0.199688 +219.093 1.228447 +227.0985 0.221928 +229.0774 1.485667 +229.1139 0.134181 +231.093 1.624972 +233.1082 0.101669 +236.0591 0.281582 +237.1025 0.702439 +241.0772 0.22843 +242.0852 0.688268 +243.0931 0.147348 +245.1087 2.95275 +251.1181 0.112465 +252.1136 0.13346 +253.1212 0.494803 +254.0487 0.263415 +255.0565 2.386503 +256.0641 0.195117 +257.1085 2.941402 +263.0827 0.121776 +263.1182 0.168363 +269.1091 0.158586 +271.1242 2.806477 +273.0668 0.441939 +273.1268 0.154984 +275.0826 0.148366 +277.0984 0.214955 +279.1004 0.145245 +281.1085 0.537875 +283.1243 9.264795 +285.1401 0.417092 +289.0978 0.180743 +294.1601 1.375536 +298.1348 0.266238 +301.0987 0.203247 +312.1503 0.233885 +314.1665 1.981421 +315.1138 0.116537 +338.1504 0.575995 +340.1454 6.078266 +344.1409 0.499769 +358.1562 100 +359.1596 0.134603 +360.1596 0.211857 + +# SampleName = Bromadiolone +# InChI = InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 +# InChIKey = OWNRRUFOJXFKCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00468400003228453 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.0707 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100010000001000010001000000000100000000001010100000011010011010000110000000001011100011010010110011110001010110101001111000000000000000000000000000 +65.0397 2.128123 +67.019 0.516422 +75.0241 0.134863 +78.9189 100 +93.0346 4.06633 +101.0397 0.580083 +115.0554 0.755205 +117.0347 0.679631 +143.0502 0.127261 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.033184000017172366 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1445 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +71.0504 1.721513 +75.0242 100 +77.0399 2.368188 +83.0503 0.905719 +93.0347 8.800898 +103.019 10.149541 +107.0504 0.492705 +109.0659 0.485936 +111.0819 3.090755 +119.0139 9.232677 +121.0297 55.639531 +125.0973 5.593551 +127.113 36.447639 +134.0376 6.626339 +135.0451 0.698827 +147.009 18.191913 +165.0194 0.495602 +179.0354 0.443624 +190.9989 0.411687 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0819 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +60.9931 0.23492 +69.0346 42.867697 +71.0503 100 +73.066 0.308612 +77.0396 0.874492 +93.0347 0.8288 +99.045 0.683341 +105.0344 0.361133 +107.0503 4.601794 +108.989 0.25162 +121.0296 47.590366 +134.0374 23.545053 +135.0453 1.254374 +147.0089 9.591914 +147.0816 2.134578 +149.0972 16.322078 +151.0402 0.742505 +165.0192 2.460449 +175.0764 1.817834 +177.0921 16.401916 +179.0348 1.367737 +190.9986 2.366208 +193.087 1.639285 +221.082 19.981028 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +50.0151 2.052979 +51.023 2.712493 +52.0181 0.200571 +53.0022 21.692774 +53.9975 4.670697 +54.01 0.725843 +63.0229 2.214713 +64.0308 0.813422 +65.0386 100 +67.9893 5.195966 +74.0151 1.999372 +75.0229 1.732755 +92.0258 0.701693 +111.044 0.327577 +121.0398 0.808089 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0819 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +69.0346 43.645313 +71.0503 100 +75.024 10.945793 +93.0346 8.651938 +99.0453 0.821152 +103.0191 1.748737 +107.0502 2.320701 +108.0219 0.635761 +108.9887 0.825257 +119.0139 1.040494 +121.0296 50.32017 +134.0375 5.837125 +147.009 6.18943 +147.0816 6.921992 +149.0564 0.494112 +165.0192 1.004016 +179.0357 0.455423 +190.9986 2.280591 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04891199995427087 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1024 +# NumPeaks = 11 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0036 8.397154 +56.9805 10.010425 +57.9756 0.585197 +58.9961 3.927735 +63.9626 0.900875 +70.9836 2.375397 +71.9915 84.687658 +72.9994 36.546446 +74.0072 100 +99.9864 8.588203 +116.0507 1.40484 + +# SampleName = Diphenyl-phthalate +# InChI = InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H +# InChIKey = DWNAQMUDCDVSLT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0965 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000100010011110001010100101001111000000000000000000000000000 +50.0151 37.681106 +51.023 100 +52.0307 0.173029 +53.0386 23.152994 +55.0178 1.256862 +63.0229 0.641491 +65.0022 2.640837 +65.0386 2.071506 +66.01 0.564909 +66.0463 0.532483 +67.0542 0.586978 +68.997 0.162971 +74.015 0.298363 +75.0229 0.938118 +76.0307 0.619312 +77.0385 71.193742 +78.0464 0.139203 +81.0335 1.993535 +81.0699 0.129689 +89.0386 1.161938 +91.0543 1.615659 +94.0413 1.496966 +95.0491 64.92194 +102.0465 0.243099 +104.0256 0.133596 +105.0447 46.874124 +106.0418 0.479952 +109.0647 0.267377 +115.0542 27.525574 +121.0284 0.602828 +121.0396 0.240938 +125.0385 0.205054 +126.0464 0.599027 +127.0542 1.186453 +139.0542 1.786099 +141.0699 2.646493 +145.065 0.196951 +150.0464 2.81186 +151.0543 1.781849 +152.0621 18.099533 +155.0603 1.090148 +168.0568 0.285763 +169.0648 3.157033 +179.0602 1.217647 + +# SampleName = Perfluorobutane sulfonic acid (PFBuS) +# InChI = InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) +# InChIKey = JGTNAGYHADQMCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0071279999929174664 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.943 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +68.9958 0.14256 +79.9575 100 +82.9609 4.556144 +84.9907 0.530287 +98.9559 37.191814 +118.9927 0.770529 +168.9897 0.506753 +218.9864 0.108479 +298.9434 10.621534 + +# SampleName = Diphenyl-phthalate +# InChI = InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H +# InChIKey = DWNAQMUDCDVSLT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0965 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000100010011110001010100101001111000000000000000000000000000 +50.0151 42.306679 +51.023 100 +52.0182 0.159594 +52.0307 0.394907 +53.0022 0.945296 +53.0386 5.601095 +55.0178 0.193653 +62.0151 0.170803 +63.0229 1.116035 +65.0022 3.408679 +65.0386 2.575006 +66.01 0.685775 +66.0463 0.496193 +74.0151 0.814614 +75.0229 1.536209 +76.0307 0.652145 +77.0385 21.471636 +78.0463 0.351847 +81.0334 0.756531 +89.0386 2.998204 +91.0542 1.018045 +94.0412 0.395859 +95.0491 15.275745 +99.0227 0.218458 +102.0463 0.622137 +105.0447 12.62487 +115.0542 13.191157 +125.0384 0.213635 +126.0464 1.527246 +127.0542 0.389234 +139.0542 2.024428 +141.0698 0.107739 +145.0643 0.108107 +150.0464 2.631113 +151.054 0.684858 +152.0621 4.282492 +155.0602 0.213861 +169.0648 1.977924 +179.0603 0.605492 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015644000029624294 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0816 +# NumPeaks = 170 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0036 0.321705 +56.9805 2.415151 +57.9758 7.223187 +59.9914 0.400679 +60.9755 7.834695 +63.9625 0.457991 +65.9985 0.901596 +66.0351 0.324866 +67.0303 3.677445 +70.9836 1.40917 +71.0252 1.621721 +71.9914 1.030622 +72.0093 8.171288 +72.9755 0.309643 +72.9994 1.708726 +73.0119 0.934685 +74.0072 2.592522 +80.0506 0.255058 +82.0172 0.233111 +83.0252 6.043448 +83.9914 2.647894 +84.0092 34.035487 +85.0296 0.496299 +86.0071 2.486648 +87.0025 0.255493 +87.9864 1.092066 +92.0507 3.166191 +93.0347 52.109372 +94.03 0.269411 +95.0252 7.406665 +96.0456 0.439874 +96.9992 7.429582 +99.9864 7.66895 +100.0228 1.191148 +102.0021 0.941476 +102.0385 0.408391 +104.038 0.375838 +105.0346 0.355881 +105.0459 2.207819 +107.0616 27.057472 +108.0457 1.695092 +109.0407 0.525474 +109.0772 5.956109 +111.0024 4.654754 +111.0201 15.681133 +111.9864 1.388326 +112.0229 10.773345 +112.0405 1.721021 +115.0225 0.217603 +117.0349 11.861095 +117.046 17.326325 +118.0301 22.754818 +119.0504 28.871436 +119.0616 13.508495 +120.0457 100 +121.0295 0.338366 +121.0774 0.864676 +122.0489 1.090108 +122.0613 0.415183 +123.0454 7.216864 +123.0567 1.009343 +123.999 0.37025 +124.0227 3.908415 +124.0407 0.443086 +126.0198 0.490946 +126.0383 2.04214 +126.9973 2.560973 +127.9814 2.404378 +128.005 0.322792 +129.013 20.257196 +131.0378 8.423737 +132.0218 2.005722 +132.0456 7.747356 +132.0567 1.737766 +133.0297 11.593306 +134.0614 8.730737 +134.0724 0.941276 +135.0566 49.419707 +136.0405 1.057722 +137.0067 4.991798 +137.072 1.24314 +138.0311 4.357556 +139.0279 0.40717 +140.0176 1.108209 +142.0334 9.669603 +144.0457 22.651637 +145.0411 0.463863 +146.025 1.349449 +146.0375 0.3249 +146.0614 5.211409 +146.0726 0.839951 +147.0454 3.288927 +147.0566 1.903294 +148.0407 6.963913 +149.0242 0.220665 +150.0562 1.806437 +150.0675 0.934618 +151.0226 2.200241 +151.0515 1.343092 +152.0179 2.860294 +154.0204 0.316469 +154.0298 0.30153 +154.9924 7.570486 +155.038 0.549696 +158.0486 2.134799 +158.0614 0.366988 +159.0564 0.360933 +160.0408 1.860352 +160.0768 0.362505 +161.0069 2.320752 +162.0021 0.345543 +162.0148 4.357389 +162.0441 2.012665 +162.0564 0.869996 +163.0226 1.597883 +164.083 0.329617 +165.0668 0.236674 +167.0288 1.305085 +168.0364 1.293091 +169.0445 7.02447 +171.0566 6.024193 +173.0723 1.49773 +174.0437 0.300945 +175.0516 1.314771 +178.0623 0.94872 +181.0443 0.367256 +182.0281 1.114415 +184.0516 1.928738 +185.0597 2.293167 +187.0514 2.621563 +188.0179 6.82311 +188.0356 18.789979 +189.0435 23.619578 +189.0671 13.499244 +196.0304 0.245222 +197.0393 3.34378 +197.0596 2.604249 +197.0721 0.533219 +198.0803 1.01115 +198.0925 1.383826 +203.0463 0.479186 +204.0125 0.309008 +205.0621 21.773361 +206.0283 6.145123 +209.0725 0.945775 +211.088 4.916453 +213.1036 3.591294 +214.0878 1.13019 +215.0466 6.949978 +216.0542 2.053449 +221.0391 0.251495 +222.08 0.459095 +223.088 12.603085 +224.0505 0.310814 +224.0833 1.402746 +224.0959 4.187277 +227.0827 0.388535 +229.0986 0.370384 +232.0076 2.159356 +232.0729 1.099443 +239.0832 3.098658 +240.1147 0.338968 +241.0987 1.126844 +249.0345 3.1733 +253.0623 1.28568 +255.0778 0.575893 +258.0588 0.348169 +267.0779 1.198642 +268.0859 3.572441 +274.054 0.684829 + +# SampleName = Doxepine +# InChI = InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- +# InChIKey = ODQWQRRAPPTVAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1696 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110001000101110110100010010000000000011000001101111011011110111111000000000000000000000000000 +58.0651 10.273152 +70.0651 0.163045 +72.0807 0.193273 +84.0807 4.825876 +85.0885 0.245504 +86.0964 0.113466 +91.0542 3.211704 +105.0699 0.1431 +107.0491 24.523642 +115.0542 0.932838 +117.0698 4.138542 +119.0492 0.371989 +129.0698 1.515587 +131.0491 0.399456 +141.0698 2.477898 +142.0777 1.017539 +143.0855 0.238898 +150.0913 0.163171 +157.0649 0.197211 +167.0857 0.140335 +173.12 0.249147 +178.0775 0.180898 +179.0855 0.481926 +181.1007 0.165201 +186.1276 0.402733 +191.0852 0.215609 +192.0936 0.149525 +193.1014 0.244128 +194.0726 0.725514 +195.0804 1.305254 +202.0778 0.194168 +207.0805 1.382127 +207.1169 2.17766 +209.0961 1.181002 +217.1013 1.737209 +219.117 0.138172 +220.0883 1.096568 +233.0962 0.139518 +235.1118 20.948627 +237.1276 0.338135 +280.1695 100 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +58.0651 0.353996 +72.0443 0.10249 +84.0443 0.296718 +98.06 0.503787 +100.0756 0.165579 +126.055 1.239973 +144.0655 0.120667 +154.0498 5.171967 +175.0755 0.140026 +182.0446 0.257695 +192.0654 0.221791 +201.0543 0.373364 +210.0762 0.383428 +241.086 0.203988 +253.0856 0.191703 +257.081 0.200067 +267.0651 1.232869 +269.0808 1.136102 +279.065 0.184719 +281.0806 0.108475 +283.0603 0.200788 +285.0758 0.214673 +287.0913 0.124853 +293.0808 1.113725 +295.0962 0.242538 +296.1278 0.306375 +297.0758 0.259927 +303.0649 0.146907 +309.0756 0.13464 +311.0918 0.183911 +314.1376 0.158459 +319.0603 0.222439 +321.0757 3.618631 +336.1232 0.114043 +337.0704 0.790721 +339.0863 4.705311 +347.0552 0.26728 +348.1219 0.135667 +349.0708 1.144356 +355.0822 0.17473 +359.0279 0.144164 +364.1177 0.488308 +365.0656 0.608312 +366.1338 0.24147 +367.0814 0.602713 +382.1285 0.755734 +383.0763 0.442364 +384.1445 0.183283 +392.1127 2.021335 +400.1395 0.358799 +410.1234 13.906536 +428.1337 100 +445.1609 0.371906 +460.16 0.554578 + +# SampleName = Diphenyl-phthalate +# InChI = InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H +# InChIKey = DWNAQMUDCDVSLT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0965 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000100010011110001010100101001111000000000000000000000000000 +50.0151 56.891227 +51.023 100 +52.0182 0.145887 +52.0308 0.530179 +53.0022 1.445296 +53.0386 2.11196 +62.0151 0.684695 +63.0229 2.553348 +65.0022 5.296152 +65.0386 2.782026 +66.01 1.017835 +66.0463 0.149805 +74.015 2.141067 +75.0229 1.867801 +76.0307 0.988007 +77.0385 6.535175 +78.0463 0.191957 +81.0335 0.114681 +89.0385 3.748166 +91.054 0.459861 +95.0491 4.538577 +99.0226 0.392191 +102.0464 0.610606 +105.0447 3.254734 +115.0542 3.58915 +126.0465 1.489514 +139.0542 1.31466 +150.0464 1.618075 +152.0622 0.88546 +169.0646 0.794457 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015644000029624294 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0816 +# NumPeaks = 30 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +50.0037 12.742121 +55.0189 0.991141 +56.9805 23.935922 +57.9758 29.211681 +58.9961 1.257874 +60.9755 14.344011 +64.0067 1.252846 +64.0194 0.911375 +65.0146 9.434428 +65.0397 16.423687 +65.9986 4.949931 +67.0303 1.171653 +70.9837 20.163541 +71.9915 1.440931 +72.9993 2.781116 +75.0241 2.692412 +81.9758 0.995858 +89.0398 2.730029 +90.035 16.466891 +91.019 0.868978 +91.0302 4.136199 +93.0347 100 +95.0503 3.504158 +96.9992 0.860412 +107.0617 1.003494 +116.0269 4.201004 +117.0348 9.677015 +118.0301 81.707193 +119.0504 2.671803 +120.0457 8.699593 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03792800004021046 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0227 +# NumPeaks = 21 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +52.0194 0.401574 +56.9805 2.233854 +57.9758 100 +60.9754 3.994352 +64.0193 0.5018 +65.0146 0.918044 +65.9986 0.485114 +67.0301 0.328337 +69.0208 61.642848 +70.9836 0.506727 +83.9913 0.357452 +96.9992 0.647491 +97.0119 1.657921 +98.036 0.520501 +104.0382 2.536322 +105.046 2.023996 +109.0046 1.573709 +110.0073 0.550737 +124.0227 0.679182 +130.9744 0.623078 +133.0409 6.064485 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +50.0151 0.140548 +53.0023 0.993702 +53.9975 0.156045 +55.0179 1.255426 +57.0699 4.678966 +62.015 0.102986 +63.0229 0.110249 +65.0386 100 +67.9893 0.405699 +68.9972 0.309944 +69.0336 0.131825 +79.0179 0.159645 +80.0257 1.777035 +83.0128 0.126468 +93.0336 20.126588 +98.0364 0.931586 +110.0363 0.140903 +111.0442 14.579033 +121.0286 76.263308 +121.0397 49.10425 +122.0368 0.130689 +149.0235 76.293001 +167.0339 0.135764 + +# SampleName = Bromadiolone +# InChI = InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 +# InChIKey = OWNRRUFOJXFKCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00468400003228453 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.0707 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100010000001000010001000000000100000000001010100000011010011010000110000000001011100011010010110011110001010110101001111000000000000000000000000000 +60.9931 0.118942 +78.9189 7.480985 +93.0346 4.686021 +117.0346 0.205227 +121.0294 0.28172 +135.0451 0.555148 +137.0244 4.452658 +145.0296 0.158625 +153.0711 0.152263 +161.0245 1.704873 +169.066 0.137236 +181.0661 0.419739 +187.04 0.102947 +197.0608 0.286444 +199.0765 0.408317 +207.0817 0.21768 +219.0816 0.104967 +221.0971 0.842159 +223.0764 1.482378 +225.056 0.154597 +237.0921 0.870855 +247.0763 0.101256 +249.0919 0.39503 +250.0636 9.699339 +251.0713 0.947585 +260.992 0.803645 +263.0715 0.562805 +265.087 0.843564 +272.9922 1.261724 +274.9713 0.129339 +275.0714 0.751602 +349.0232 0.159682 +361.0599 0.726049 +363.0024 0.138245 +375.0384 0.114574 +387.0392 0.720322 +405.0491 0.184888 +463.0703 1.361432 +479.0651 0.125173 +489.0503 0.391922 +507.0599 1.101988 +525.0708 100 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.033184000017172366 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1445 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +77.0397 0.669789 +105.0346 0.308471 +107.0504 3.170305 +121.0297 10.924448 +125.0974 0.343481 +127.113 14.22521 +129.1286 1.551086 +134.0375 35.820616 +135.0453 1.603457 +147.009 3.9493 +149.0244 0.223899 +165.0196 0.233028 +173.1184 0.144566 +179.0352 0.135861 +190.9988 0.195537 +203.1442 0.126585 +205.16 4.893341 +231.1388 0.10646 +233.155 12.6348 +249.1499 0.161789 +277.1448 100 + +# SampleName = Diphenyl-phthalate +# InChI = InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H +# InChIKey = DWNAQMUDCDVSLT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0965 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000100010011110001010100101001111000000000000000000000000000 +77.0385 1.182638 +225.0545 100 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +50.0151 8.753611 +51.023 14.408461 +53.0386 19.985012 +54.0464 1.597657 +55.0179 1.234317 +62.015 0.540282 +63.0229 9.151542 +64.0308 11.361312 +65.0022 0.370291 +65.0386 0.981032 +66.0101 0.118396 +66.0464 0.112218 +67.0542 0.400286 +77.0385 67.394035 +79.0542 3.630952 +80.0256 0.302347 +81.0335 3.55603 +91.0543 1.082375 +92.0257 100 +94.0413 1.29246 +95.0492 64.681543 +98.0363 0.163749 +105.0336 8.393357 +105.0448 46.535615 +106.0417 0.148332 +107.0492 0.183231 +109.0648 0.313211 +119.0127 0.123566 +120.0207 2.54727 +133.0284 2.922498 +135.044 2.810442 +138.0312 0.954189 +163.0391 0.504229 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +50.0152 27.539867 +51.023 51.547058 +52.0308 0.153448 +53.0022 1.217306 +53.0386 3.819058 +54.0464 3.901852 +55.0179 0.154711 +61.0073 1.072338 +62.0151 5.753068 +63.0229 100 +64.0308 38.578706 +65.0022 1.840708 +65.0386 0.892792 +66.01 0.63718 +66.0464 0.152287 +74.0151 0.319814 +75.0229 0.802219 +76.0308 0.350434 +77.0386 17.082325 +80.0257 0.353132 +81.0335 1.415688 +91.0543 0.158322 +92.0257 30.940466 +92.0369 3.638823 +95.0492 10.752064 +98.0365 0.129766 +105.0448 6.90555 +119.0129 0.19439 + +# SampleName = Bromadiolone +# InChI = InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 +# InChIKey = OWNRRUFOJXFKCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00468400003228453 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.0707 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100010000001000010001000000000100000000001010100000011010011010000110000000001011100011010010110011110001010110101001111000000000000000000000000000 +65.0397 2.025416 +67.019 0.610955 +78.9189 100 +93.0346 12.302595 +101.0396 1.989345 +115.0554 1.887817 +117.0347 2.67697 +141.071 0.249704 +143.0502 1.84382 + +# SampleName = Danofloxacin +# InChI = InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) +# InChIKey = QMLVECGLEOSESV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04572000000280241 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.1561 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110010111010001001111110001011001100110101111001111000111111100111111101011111111111111000000000000000000000000000 +68.0494 0.120404 +70.0651 0.474098 +79.0543 0.124507 +81.0573 0.107673 +84.0809 0.178504 +94.0652 0.408282 +96.0808 5.349946 +219.0931 0.531975 +231.093 0.453823 +245.1087 1.125617 +253.1202 0.119293 +257.1086 1.312368 +271.1242 1.212938 +283.1244 5.083307 +285.1401 0.422011 +294.1601 1.447325 +314.1665 12.923569 +340.1454 4.624252 +344.1411 0.379341 +358.1563 100 +360.1594 0.16094 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.006536000000778586 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.079 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.0037 18.990894 +64.0068 7.11396 +64.0194 100 +65.0146 3.977197 +74.0038 27.486065 +86.0037 10.114259 +87.0115 10.495371 +88.0068 4.694601 +88.0193 39.245225 +101.0146 2.516082 +102.0225 3.833716 +113.0147 13.082893 +114.0226 2.335823 +115.0303 84.954461 +129.0334 26.06053 +133.0283 2.594328 +156.0206 32.751981 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04891199995427087 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1024 +# NumPeaks = 7 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +72.999 0.192395 +74.007 0.622644 +171.0601 0.545105 +173.0723 0.477425 +207.06 100 +270.1256 0.114203 +304.113 9.496281 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +51.0228 0.106888 +55.0178 0.144159 +65.0386 13.221179 +80.0256 0.423302 +93.0335 5.642279 +98.0362 0.252087 +111.0441 3.213488 +121.0284 40.139844 +121.0396 13.502194 +149.0233 100 +163.0387 0.200482 +167.0339 0.161104 +181.0496 0.139143 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.033184000017172366 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1445 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +75.0241 100 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +65.0385 0.207688 +149.0233 100 +163.0388 0.177551 +167.034 0.234055 +177.0546 29.107044 +181.0495 0.18998 + +# SampleName = Danofloxacin +# InChI = InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) +# InChIKey = QMLVECGLEOSESV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04572000000280241 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.1561 +# NumPeaks = 234 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110010111010001001111110001011001100110101111001111000111111100111111101011111111111111000000000000000000000000000 +53.0022 0.585425 +53.0387 0.384118 +54.0338 0.214478 +55.0416 0.133708 +55.0542 0.926354 +56.0495 0.51961 +57.0573 0.602066 +58.0651 0.239951 +60.0245 0.221124 +65.0386 1.062567 +66.0464 0.218998 +67.0417 5.540753 +67.0542 1.350631 +68.0495 4.055106 +69.0699 0.323043 +70.0651 10.341199 +75.0479 0.527539 +79.0543 1.543203 +80.0495 3.932259 +81.0573 5.128413 +82.0651 100 +83.0729 13.112614 +84.0808 3.161996 +94.0652 7.234109 +95.0492 0.350251 +96.0808 7.173021 +97.076 0.882518 +97.0887 0.226659 +105.0449 0.254429 +115.0543 0.104753 +128.0498 0.206622 +128.0622 0.129322 +129.07 0.247221 +133.0449 0.284985 +135.0481 0.441051 +136.0559 0.304729 +141.0573 0.272071 +142.0654 0.199878 +145.0651 0.24248 +146.0528 0.396421 +146.06 0.100599 +147.048 0.248357 +147.0605 0.560648 +148.0557 0.719146 +149.0512 0.340501 +151.0431 0.106427 +154.0652 1.494077 +155.0603 0.799292 +155.0731 0.409836 +156.0683 0.223641 +156.0813 0.182774 +158.0602 0.110018 +159.0482 0.267196 +160.0434 0.368431 +160.0557 0.701504 +161.0511 0.313818 +161.0635 0.523006 +162.0352 0.304582 +162.0588 0.620111 +162.0716 0.352181 +163.0668 0.242004 +164.0506 0.585902 +166.0658 0.218608 +167.0607 0.490422 +167.0731 0.205681 +168.0683 0.9071 +168.0808 0.114588 +169.0523 0.106207 +169.0761 0.615126 +172.0558 2.584047 +173.0512 0.353623 +173.0637 1.374101 +174.0351 0.212157 +174.0594 0.512463 +174.0714 1.680772 +175.0669 0.801333 +176.0508 0.209738 +176.0745 0.36209 +178.0428 0.196702 +178.0539 1.393099 +178.0661 1.004852 +179.0381 0.238852 +179.061 0.552524 +180.0809 0.11427 +181.076 0.440355 +182.0605 0.291192 +182.084 0.274124 +183.0916 0.393953 +184.0394 0.280611 +184.0563 0.115272 +184.0629 0.427588 +185.0639 0.615114 +185.071 0.158326 +186.059 0.93487 +186.0714 0.707637 +187.0302 0.486879 +187.0433 0.489286 +187.0668 4.742914 +188.0145 0.262199 +188.0508 0.413391 +188.0747 0.577985 +188.0874 0.340489 +189.046 0.99465 +189.0823 0.768284 +189.0951 0.311546 +190.0539 0.716433 +191.0617 0.624582 +192.0691 0.272878 +192.0809 0.351509 +193.0762 0.72716 +193.089 0.120831 +194.0838 0.287343 +195.0328 0.110336 +195.0553 0.376445 +195.0918 0.222493 +196.0634 0.808627 +197.0477 0.245034 +197.0708 0.424497 +197.1075 0.778217 +198.0716 0.326305 +199.0668 1.588457 +200.0507 0.768346 +200.0745 0.865035 +201.0585 1.943057 +201.0823 0.741528 +202.0303 0.240477 +202.054 0.313818 +202.0664 4.56471 +202.09 0.573391 +203.0616 3.836829 +203.098 0.404582 +205.0538 0.438852 +205.0772 0.35074 +206.0844 0.208516 +207.0922 0.357203 +209.0712 0.317007 +209.1075 0.113781 +211.0662 0.433 +211.0876 0.130544 +212.0748 0.629738 +212.0873 1.498072 +213.0457 0.108125 +213.0826 1.445353 +213.0947 0.379072 +214.0666 0.384582 +214.0904 1.599452 +215.0253 4.355278 +215.0618 6.148463 +215.0976 0.574772 +216.0697 1.117143 +216.0823 0.222285 +217.0409 1.291718 +217.0774 1.138963 +218.0488 2.879295 +219.0924 0.640245 +220.0408 0.200037 +221.0484 0.128174 +221.0713 0.454344 +221.1077 0.309579 +222.0435 0.242224 +222.0798 0.101588 +223.0504 0.113305 +223.0865 0.121124 +224.0748 0.252279 +225.0824 0.327649 +226.0535 0.289945 +226.0904 0.349591 +227.0617 1.496227 +227.098 0.599488 +228.0539 0.219903 +228.0695 0.3503 +228.0822 0.226793 +229.0411 0.129493 +229.0773 2.016704 +230.0485 0.265608 +230.0853 0.450838 +231.0563 0.253818 +231.0931 1.615641 +233.036 1.906979 +233.048 0.307135 +234.0565 0.257117 +235.0514 0.776067 +235.0641 0.312975 +235.087 0.298913 +236.0592 1.187124 +237.1022 1.261834 +238.098 0.699146 +239.0615 0.207929 +239.0979 1.358731 +240.07 0.128198 +240.0815 0.103861 +240.1059 0.442603 +241.0772 1.705952 +241.1141 0.127477 +242.0855 0.411387 +243.0564 0.611131 +243.0928 0.441467 +245.0726 0.218107 +245.1089 0.258656 +246.0566 0.119108 +247.052 0.343751 +248.1185 0.120831 +252.1131 0.424973 +253.0774 0.339182 +254.0483 0.967026 +255.0566 30.145306 +256.0644 1.654248 +257.0724 0.271326 +257.1087 0.235761 +261.0674 0.273281 +263.0832 0.105535 +264.0769 0.355126 +267.0925 0.554332 +268.1001 0.197557 +269.0722 0.214368 +269.1081 0.111876 +271.1243 0.843385 +273.0672 8.34849 +274.0751 0.447282 +275.0828 0.725487 +277.0989 0.432731 +278.0924 0.266622 +279.1007 0.345462 +281.1091 0.233134 +282.0883 0.111436 +283.1244 0.240232 +284.0827 0.278925 +287.0832 0.382517 +289.0983 0.379548 +298.0986 0.431021 +301.0985 0.33895 +315.1143 0.220403 +340.1465 0.257349 +358.1564 3.745882 + +# SampleName = Cimaterol +# InChI = InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 +# InChIKey = BUXRLJCGHZZYNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1444 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000001000000000000000000010000010101000000000010000100010000000100010000010001000011101001100101000111111011110111111000000000000000000000000000 +50.015 0.161955 +51.0229 0.510039 +52.0181 0.296556 +53.0022 0.743471 +53.0386 0.861415 +53.9974 0.113225 +62.0151 0.353932 +63.0229 5.403385 +64.0306 0.149115 +65.0386 3.481753 +66.0337 0.135405 +66.0463 0.130897 +67.0415 0.483193 +67.9892 0.398894 +75.0229 0.726149 +77.0385 2.92931 +78.0338 0.683898 +78.0466 0.208066 +79.0542 2.770558 +80.0494 0.845833 +81.0335 0.304848 +88.0306 0.266433 +89.0385 93.504547 +90.0338 3.482681 +90.0464 0.813688 +91.0416 4.720782 +91.0542 1.714644 +92.0494 1.561682 +93.0573 0.795765 +95.0491 3.03164 +96.0444 0.950283 +99.0229 0.138598 +100.0181 0.301574 +102.0338 0.390118 +103.0417 0.534728 +104.0494 13.1279 +105.0447 3.405485 +105.0573 1.101241 +106.0651 4.389732 +108.0445 0.111242 +114.0338 1.105304 +115.0417 3.395774 +116.0494 100 +117.0447 0.720433 +117.0572 3.166464 +118.0525 12.600624 +119.0604 0.835633 +120.0445 0.360593 +126.0337 0.302683 +128.0494 0.112122 +129.0448 0.458573 +130.0398 0.53182 +131.0604 29.996695 +132.0682 2.252985 +133.0522 0.404736 +133.076 0.707645 +134.06 10.659609 +141.0446 0.169529 +142.0526 19.700073 +143.0604 10.957162 +144.0557 3.734572 +144.0681 0.600462 +154.0399 0.386734 +158.0714 1.01143 +159.0792 0.55067 +161.0709 0.151935 + +# SampleName = Cimaterol +# InChI = InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 +# InChIKey = BUXRLJCGHZZYNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1444 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000001000000000000000000010000010101000000000010000100010000000100010000010001000011101001100101000111111011110111111000000000000000000000000000 +50.0151 5.685479 +51.023 13.461175 +52.0182 2.534981 +53.0022 2.98685 +53.0386 4.26491 +53.9975 0.888679 +54.0338 0.730722 +55.0179 0.236797 +61.0073 2.149817 +62.0151 12.035042 +63.0229 94.112064 +64.0182 6.304885 +64.0307 4.956954 +65.026 2.752046 +65.0386 8.052532 +66.0338 1.14087 +66.0464 0.819773 +67.0416 1.44943 +67.9892 0.747605 +74.015 1.716085 +75.0229 4.278761 +76.0181 2.347904 +76.0307 0.84877 +77.0385 12.70233 +78.0338 4.632152 +78.0464 1.314274 +79.0417 0.256865 +79.0542 1.24266 +80.0494 2.237212 +81.0335 1.059696 +87.023 0.969962 +88.0181 2.999161 +88.0307 6.705524 +89.0386 100 +90.0338 9.682747 +90.0464 2.59862 +91.0417 14.869794 +92.0369 0.480709 +92.0495 0.862874 +93.0574 0.306207 +94.0414 0.206514 +95.0491 13.087421 +96.0444 3.130525 +98.015 1.029994 +99.0229 0.808481 +100.0182 1.902326 +102.0337 0.99425 +103.0417 0.299049 +104.0494 14.493613 +105.0447 9.805654 +106.0652 0.552174 +108.0444 0.122612 +114.0338 9.815711 +115.0417 8.535642 +116.0494 7.803857 +117.0448 1.062467 +117.0574 1.345995 +118.0525 2.568642 +129.0447 0.309483 +130.04 0.857701 +131.0604 4.879807 +133.0522 0.726052 +134.0599 0.561691 +141.0447 0.23581 +142.0526 3.766193 +143.0605 0.198232 +144.0558 0.115364 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +65.0385 1.096087 +93.0335 0.884972 +111.0441 0.26916 +121.0284 9.79172 +121.0396 1.792047 +149.0233 100 +163.0389 0.203751 +167.0343 0.199252 +181.0497 0.181372 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021004000018365332 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.0193 +# NumPeaks = 20 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +50.0035 4.351973 +56.9805 7.478361 +57.9757 17.369076 +58.9961 1.1438 +59.9914 0.874614 +64.0067 1.282317 +64.0193 1.725429 +65.0146 4.748099 +65.9986 100 +70.9836 19.158666 +72.9994 22.959306 +74.0038 1.50397 +74.9912 10.541682 +81.9758 1.749228 +82.0299 3.371582 +83.0139 18.186636 +90.035 1.679182 +115.03 0.88021 +116.0143 0.915619 +151.9908 0.909348 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021004000018365332 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.0193 +# NumPeaks = 69 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +56.9804 0.172189 +57.9757 7.129282 +58.9961 1.384071 +59.9914 0.571854 +65.9985 0.684024 +67.0191 0.194347 +70.9836 0.950846 +71.9915 1.53337 +74.9911 19.622672 +82.0299 1.226451 +83.0139 24.46169 +85.0117 0.214132 +90.035 0.736758 +99.9863 0.674086 +107.0251 0.790295 +110.991 0.204531 +113.0068 1.756823 +114.0019 0.749756 +123.9863 1.612335 +126.0019 0.178755 +150.0117 2.087254 +151.0071 0.952065 +151.991 0.619035 +153.9967 0.180687 +156.0128 2.990558 +159.9728 5.386461 +167.9683 0.708676 +168.0457 1.383479 +175.0068 0.356618 +181.9838 0.303457 +182.0158 5.213068 +188.9985 0.630633 +189.0227 2.539713 +190.0067 5.698466 +191.0019 0.69193 +193.984 0.244633 +204.9757 1.120882 +205.9839 1.575127 +206.9793 1.416589 +211.0342 0.275299 +213.0134 1.167351 +215.0038 0.297427 +216.0099 1.925851 +217.0173 0.626038 +219.9993 0.276438 +221.0358 0.329829 +221.9789 0.597042 +225.0308 0.32108 +225.9834 0.54953 +227.0289 0.934216 +230.9966 0.164408 +232.0049 2.864045 +232.9709 1.479983 +233.0126 20.236805 +235.0104 0.983975 +247.9819 7.637743 +247.9945 25.044279 +248.9897 15.028713 +254.0161 0.23772 +255.0236 8.541873 +257.0127 7.572326 +258.0203 22.111582 +263.0053 7.050337 +275.9768 11.003559 +289.9937 0.170458 +290.0105 0.2209 +291.0005 100 +326.9771 27.966355 +388.0533 4.920718 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272399999332265 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.103 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +50.0151 2.230117 +51.023 1.569641 +53.0386 27.269344 +55.0179 1.748719 +65.0023 0.108826 +68.9972 0.256956 +77.0386 53.471061 +79.0417 0.256433 +81.0336 3.344662 +94.0414 1.311892 +95.0492 81.859032 +103.0292 0.52756 +103.0417 0.350146 +104.037 2.472277 +105.0336 100 +105.0448 57.822974 +106.0416 0.341209 +108.0207 0.219093 +109.065 0.393445 +115.0293 0.259 +115.0544 0.312469 +121.0397 0.263796 +130.0402 11.246189 +131.0241 2.515724 +131.0479 6.662378 +132.0557 1.930776 +139.0544 1.240508 +140.0496 0.720111 +141.0701 0.358366 +145.0398 0.214735 +146.0713 0.115687 +147.0792 0.237945 +148.0507 0.225692 +150.0663 1.522151 +154.0653 0.478247 +156.0808 0.472523 +158.0352 0.866123 +159.0429 13.108461 +160.0507 3.077006 +160.0618 0.233475 +164.0495 0.24657 +166.0653 6.141418 +167.0731 1.566208 +174.03 0.261334 +176.0455 0.867597 +177.0574 0.107922 +181.0762 2.271238 +182.0604 0.112074 +186.03 3.761366 +186.0411 9.049219 +191.0327 4.661127 +191.0605 0.97805 +192.0684 0.414384 +195.0681 0.243058 +207.0794 0.35403 +208.0872 1.663177 +209.071 0.211422 +218.0713 0.198494 +219.0799 0.182512 +235.0743 0.273611 +236.0818 0.479213 +246.0669 0.542371 +264.0771 5.311861 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021004000018365332 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.0193 +# NumPeaks = 11 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +50.0037 7.537828 +56.9805 11.301743 +57.9758 13.812401 +60.9754 2.462463 +64.0067 6.979947 +64.0194 4.129954 +65.0145 2.431699 +65.9986 100 +70.9837 9.324398 +74.0039 1.737606 +81.9757 1.936583 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021004000018365332 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.0193 +# NumPeaks = 77 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +50.0036 0.724175 +56.9805 2.419888 +57.9757 18.87132 +58.9962 3.75732 +59.9915 1.60153 +64.0194 0.550872 +65.9986 20.654215 +66.9415 0.672403 +67.0189 0.463615 +70.9837 16.90712 +71.9915 4.174568 +72.9994 22.380889 +74.0072 1.970514 +74.9911 42.230375 +82.0299 26.354283 +83.014 100 +83.9915 0.662506 +85.0119 0.5502 +90.0349 0.677554 +99.9864 3.614829 +109.017 0.500384 +110.9912 0.51794 +112.9941 0.921603 +114.0019 0.541034 +115.0305 0.638949 +118.0301 0.862247 +123.9863 2.73101 +123.9961 1.612592 +135.996 0.379912 +139.0096 0.378404 +150.012 0.816761 +151.007 0.974255 +151.991 5.675526 +152.0383 0.512834 +158.0071 0.765347 +159.9728 14.908167 +165.046 2.162329 +166.0297 0.414128 +167.9685 0.495667 +175.0067 1.934507 +179.0379 0.750628 +182.0157 1.520036 +183.0021 0.464257 +183.9725 1.732601 +184.023 2.650755 +185.0181 0.6053 +188.9987 0.709441 +189.0229 1.820783 +191.002 38.363167 +193.0407 2.688225 +193.9836 0.909048 +197.0353 1.541548 +199.0157 0.746806 +202.007 1.688473 +203.002 1.788836 +204.9764 1.468787 +212.018 2.670834 +213.0131 1.734736 +215.0139 0.566084 +216.0098 5.060537 +217.0173 0.520403 +218.9791 2.630886 +220.9945 0.560038 +221.0354 0.806684 +225.9837 5.463767 +227.0287 0.952146 +230.9968 0.619632 +232.0049 0.553051 +232.9712 3.452364 +233.0126 23.939336 +240.0004 2.204248 +247.9825 0.933575 +248.9903 1.940538 +257.0127 0.778201 +258.0202 4.68573 +271.9903 2.46645 +290.0104 0.473199 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272399999332265 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.103 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +50.015 0.134763 +51.0228 0.159513 +53.0386 2.035208 +55.0179 0.155105 +77.0385 4.244874 +81.0335 0.180745 +94.0413 0.100164 +95.0492 5.919556 +105.0336 58.786227 +105.0447 3.706254 +130.04 0.111816 +159.0425 0.541419 +160.0506 0.757247 +166.0651 0.251051 +167.073 0.121966 +186.0299 3.775303 +186.0411 0.954066 +191.0327 0.109071 +208.087 0.698174 +236.082 0.748836 +246.0669 0.185677 +264.0769 100 + +# SampleName = Ethoprop +# InChI = InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 +# InChIKey = VJYFKVYYMZPMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015522000012424542 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0637 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000000000001000000100000000000001000100100101100100000101010100000001001000001110001010101100010000000000000000000000000000 +53.0022 1.658757 +53.9976 0.367598 +62.9452 0.119013 +64.9787 33.219522 +67.9893 0.396556 +78.9402 14.508303 +80.9736 0.106536 +94.9174 14.853031 +96.9509 34.71057 +110.9666 0.712279 +112.928 4.295729 +114.9614 100 +128.977 1.154392 +130.9386 0.666741 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 197 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +50.0152 10.326499 +51.023 15.338591 +52.0183 2.905018 +53.0023 32.325245 +53.0387 5.958734 +53.9975 0.498967 +54.0339 0.333719 +55.0179 0.613011 +55.0417 0.5219 +56.0495 10.568464 +57.0136 37.896577 +58.0652 1.646091 +59.0292 2.135537 +61.0073 5.621931 +62.0151 16.927932 +63.023 39.195264 +64.0182 3.367717 +64.0308 0.606902 +65.0022 1.582509 +65.0386 6.590647 +66.0464 1.471978 +67.0417 1.324398 +68.0058 3.074735 +68.0495 1.29855 +70.0088 1.640062 +70.0215 4.642603 +70.0652 2.979947 +71.0292 0.432103 +74.0151 22.29067 +75.023 81.312094 +76.0182 6.778148 +76.0308 5.644814 +77.0022 2.676704 +77.0386 9.342304 +78.0339 4.194823 +78.0464 3.786311 +79.0417 0.615242 +80.0495 0.772735 +81.0136 22.50654 +81.0336 1.266925 +82.0088 4.938223 +82.0214 3.129269 +82.0527 0.321161 +83.0292 23.801308 +84.037 2.890861 +85.0074 2.366192 +86.0151 7.039015 +87.0105 6.23066 +87.023 13.757346 +88.0183 8.582033 +88.0308 8.685915 +89.0387 42.041934 +90.034 2.079005 +90.0466 2.921343 +91.018 0.707965 +91.0417 0.697839 +91.0544 4.074069 +92.0258 1.626798 +92.0498 0.443891 +93.0136 6.234745 +94.0214 14.605613 +95.0292 3.493378 +95.0492 15.146797 +96.0245 0.464938 +96.0371 7.540862 +96.0444 4.628209 +97.0323 0.554148 +98.0152 7.786104 +99.0105 3.30772 +99.023 20.661938 +100.0182 14.044564 +100.0308 3.246398 +101.0261 0.454822 +101.0387 7.499161 +102.0338 3.743381 +102.0465 13.307651 +103.0417 1.666474 +103.0543 2.785998 +104.0494 2.531032 +105.0136 12.823754 +105.0449 10.813126 +106.0089 3.517249 +106.0214 7.714298 +107.0293 100 +108.0245 10.873998 +108.037 11.014578 +109.0323 1.797224 +109.0449 7.022609 +112.0182 2.710558 +112.0318 2.579454 +113.0261 1.82977 +113.0388 11.053788 +114.034 16.905387 +114.0465 1.701371 +115.0418 4.111136 +115.0543 11.063618 +116.0496 2.811573 +117.0574 2.270976 +118.0289 2.501109 +118.0413 0.578427 +119.0294 1.674801 +119.0494 6.715002 +120.0371 17.841408 +120.0444 1.711304 +121.0323 6.012338 +121.0448 1.782426 +122.0401 5.383848 +123.0354 7.382316 +123.048 0.453 +124.0184 2.524237 +125.0387 7.815318 +126.0341 7.000443 +126.0465 8.160406 +127.0292 0.401126 +127.0417 5.898368 +127.0543 5.137265 +128.0496 17.188712 +128.0622 2.907312 +129.0448 22.582908 +129.0574 2.388566 +130.0402 3.120772 +130.0653 1.740073 +131.0292 6.952141 +131.0368 0.720322 +132.0246 20.962536 +132.0371 1.47723 +133.0325 6.185509 +133.045 13.435988 +134.0402 10.20437 +135.048 6.018628 +136.032 0.589481 +136.0556 0.644498 +138.0114 0.657481 +138.0342 1.755556 +139.0296 0.5046 +139.0418 0.586294 +139.0545 1.600695 +140.0371 1.481187 +140.0496 12.152372 +141.0448 0.363489 +141.0574 3.13019 +142.0291 0.374038 +142.0526 1.424045 +142.0655 0.367139 +143.0494 1.94355 +144.0372 2.528176 +144.0445 1.61407 +144.0558 0.379782 +145.0323 0.681257 +145.0449 1.687901 +145.0651 2.322832 +146.0403 10.383841 +146.0528 10.565444 +146.06 1.50384 +147.0355 2.496864 +147.048 5.439075 +148.0558 11.402055 +149.0512 0.5326 +150.035 1.584966 +151.0427 1.393767 +152.0502 4.902008 +153.0449 2.740193 +153.0574 2.005568 +154.0402 6.246 +154.0652 6.407306 +155.0606 7.843982 +156.0688 0.497239 +157.045 2.389742 +157.0515 0.483916 +158.0403 6.755866 +159.0481 2.924376 +160.0433 3.042471 +160.0559 1.781442 +161.051 1.743149 +161.0637 0.558838 +162.0349 0.469133 +163.0557 0.377082 +164.0506 2.715078 +166.0526 2.959866 +166.0649 0.387685 +167.0606 0.33723 +167.0726 0.450252 +168.0686 0.425557 +170.0601 0.688898 +171.0481 2.122614 +172.0559 15.032496 +173.0512 6.303604 +174.0347 0.735649 +174.0591 1.739348 +179.0381 1.321366 +179.0606 1.714616 +180.0559 0.517325 +184.0557 1.259211 +185.0637 0.708272 +186.0582 0.49385 +187.0666 0.350639 +200.0507 0.761947 + +# SampleName = Florfenicol +# InChI = InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) +# InChIKey = AYIRNRDRBQJXIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013491999993675563 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.9932 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100100100000100001001000000101111010000001100010011100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9624 13.501576 +70.946 0.112331 +78.9859 66.766601 +82.9461 14.332764 +88.0204 0.150369 +105.0343 0.656026 +107.9413 0.511495 +117.0711 0.567205 +119.0502 100 +121.0295 5.449331 +121.0659 2.08101 +123.9987 0.100376 +130.0425 0.109925 +139.9937 0.488113 +145.0292 0.137297 +145.0658 0.847197 +146.0246 0.349247 +151.9673 0.343035 +155.0173 8.611101 +157.0535 0.185032 +160.0406 0.102333 +168.9965 26.341466 +170.0043 5.314941 +173.048 0.399952 +181.033 0.694068 +183.0122 0.651407 +184.0198 1.091863 +185.0277 12.635312 +193.9917 0.165486 +194.0041 0.1337 +209.0153 0.184704 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021004000018365332 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.0193 +# NumPeaks = 17 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +50.0036 6.867538 +56.9805 10.535976 +57.9757 13.909964 +60.9755 1.023869 +64.0067 3.146093 +64.0193 3.075244 +65.0145 4.701957 +65.9986 100 +67.0514 5.977749 +70.9837 12.165524 +72.9993 7.917381 +74.0037 3.092799 +74.9911 1.744699 +81.9757 1.537536 +82.0299 1.086613 +83.014 3.973195 +114.0352 0.899812 + +# SampleName = Ethoxyquin +# InChI = InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 +# InChIKey = DECIPOUIJURFOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040227999988928786 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1539 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000011100000000000000000000011010001000100111000000110001100000001011001011100111111011110111111000000000000000000000000000 +148.0758 0.246846 +162.0912 0.151052 +176.1072 0.684538 +189.1147 0.206674 +190.1229 0.469461 +218.1541 100 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272399999332265 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.103 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +50.0152 44.980169 +51.023 37.823961 +52.0182 2.668417 +52.0308 0.622331 +53.0386 33.516479 +53.9975 0.479829 +54.0339 0.283674 +55.0179 2.390291 +55.0291 0.25253 +62.0151 2.004232 +63.023 6.234563 +64.0182 3.528182 +64.0308 1.805762 +65.0022 2.979761 +65.026 1.236523 +65.0387 1.3343 +66.0101 0.579974 +66.0464 0.476713 +67.0417 3.254769 +67.0543 0.474494 +68.0257 0.144473 +68.0495 0.45025 +68.9972 0.173489 +69.0084 2.186167 +74.0151 0.147955 +75.0104 0.844513 +75.023 1.267857 +76.0182 23.413141 +77.026 61.532656 +77.0386 82.818841 +78.0339 18.807601 +79.0417 2.880558 +80.037 0.589941 +81.0336 3.690102 +87.023 0.15617 +88.0182 0.740505 +89.0261 1.287741 +89.0387 2.173017 +90.034 2.818006 +91.0418 1.70258 +91.0542 0.757739 +92.0496 0.2197 +93.0696 0.174265 +94.0289 0.711998 +94.0415 1.730825 +95.0492 94.532999 +96.0445 2.235115 +102.0338 0.631344 +102.0468 0.127425 +103.0292 11.308264 +103.0417 0.721226 +104.037 31.739779 +105.0448 100 +109.065 0.440552 +113.0386 2.155329 +114.0339 0.159245 +115.0543 4.971467 +116.037 1.650141 +116.0495 0.186457 +117.045 0.217978 +118.0528 0.220366 +119.0604 0.227978 +120.0321 0.261915 +121.0398 2.774034 +122.0476 0.256102 +125.0387 0.49134 +126.0465 0.661613 +127.0543 1.619081 +128.0493 0.485796 +128.0622 1.521493 +129.0447 0.510681 +130.0402 12.801462 +131.0241 1.552724 +131.048 9.818417 +132.0557 0.774227 +135.0553 0.211832 +136.0269 2.563215 +137.0385 0.148408 +138.0464 0.21845 +139.0544 7.804615 +140.0496 7.215501 +145.0511 0.257259 +145.0649 0.7693 +146.0602 0.225083 +150.0465 0.799992 +150.0662 0.253765 +151.0544 0.136768 +153.0573 1.309674 +154.0651 0.739733 +155.0606 2.738378 +158.035 0.47793 +159.0429 2.227135 +164.0496 2.010995 +165.0447 0.271425 +165.0573 0.172734 +166.0653 1.815346 +167.0732 1.057961 +169.0649 0.197373 +174.0298 0.107204 +177.0574 0.271598 +179.0605 0.208902 +181.0759 0.145776 +191.0327 1.133975 +191.0603 0.452808 +192.0682 0.227775 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 315 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +50.015 0.218444 +53.0022 6.127955 +53.0386 0.866463 +54.0339 0.328872 +55.0178 0.971963 +55.0543 0.937694 +56.0495 31.529441 +57.0573 8.081174 +58.0652 13.70257 +65.0387 1.89029 +67.0417 0.282821 +67.0542 0.827321 +67.9893 0.389452 +68.0495 5.432255 +69.0447 0.455123 +70.0652 63.495519 +71.073 0.831036 +72.0808 31.346348 +75.0228 0.318704 +78.034 0.283392 +80.0495 0.83437 +81.0134 0.273292 +82.0288 0.31627 +82.0525 0.229928 +82.0652 2.435515 +83.0291 1.821149 +83.0491 0.963086 +83.0604 2.312257 +84.0808 34.013998 +85.0888 0.213509 +86.0965 7.396112 +89.0386 8.834702 +91.0544 0.275091 +92.0495 0.7937 +95.0294 0.274772 +95.0492 0.411077 +96.0444 1.005455 +96.081 0.643642 +97.0448 0.294926 +97.0761 1.968064 +98.0839 1.363758 +98.0965 0.805213 +99.0917 0.385361 +102.0466 0.739693 +103.0543 2.594506 +104.0496 1.646211 +105.0448 0.342181 +105.0576 0.220524 +107.0292 2.875272 +108.0244 0.909046 +108.037 1.299901 +109.0449 13.049001 +110.04 0.844691 +111.0915 0.353187 +114.034 1.228299 +115.0417 1.353837 +115.0544 7.800563 +116.0495 12.091204 +117.0574 3.398789 +118.0652 1.273399 +120.0371 0.952427 +121.0324 1.064402 +121.0451 0.934759 +122.0401 3.25927 +123.0354 1.103824 +123.0481 0.354801 +124.0559 1.815298 +126.0343 0.231698 +127.0543 1.863074 +128.0496 5.849044 +128.0621 7.585705 +129.0448 1.933805 +129.0574 4.928332 +129.0701 2.216965 +130.0653 6.348017 +131.0606 2.740074 +132.0244 0.759503 +132.0446 0.480563 +132.0684 0.496757 +132.0809 0.86761 +133.0322 0.376127 +133.0449 4.649856 +133.0522 0.418011 +134.0402 12.565293 +134.0601 8.563441 +135.048 29.399461 +136.0196 1.162268 +136.0559 15.699302 +137.0267 0.232506 +137.0512 0.315029 +137.0637 0.923724 +138.0352 0.307434 +139.0545 0.338924 +140.0495 2.936855 +141.0449 2.298075 +141.0574 5.131763 +142.0288 1.180482 +142.0529 0.374633 +142.0653 7.086267 +143.0605 3.57789 +143.0734 0.439131 +144.0445 1.265028 +144.0558 2.850212 +144.0808 0.868353 +145.0449 0.312891 +145.0649 1.843325 +146.0402 3.581533 +146.0527 4.126895 +146.06 0.813728 +147.0356 0.31272 +147.048 6.159987 +147.0605 3.099526 +148.0436 2.095789 +148.0558 38.11803 +149.0512 2.056841 +149.0637 3.450583 +150.0349 0.783581 +150.0589 1.542647 +150.0712 1.461886 +151.0428 0.796921 +151.067 0.971556 +152.0507 2.702081 +152.0621 0.472253 +153.0452 0.201592 +153.0573 0.908366 +154.0526 1.303377 +154.0653 19.60819 +155.0605 17.26886 +155.073 4.499013 +156.0444 0.923338 +156.0683 18.128585 +156.0811 2.970011 +157.0524 0.411572 +157.0763 3.839602 +158.0403 3.892566 +158.0602 1.04208 +159.0356 0.243954 +159.0481 3.184625 +159.0552 0.948727 +159.0609 0.753249 +160.0437 2.111518 +160.0558 4.284873 +161.0273 2.281178 +161.0513 11.717468 +161.0635 5.606319 +162.0351 14.971509 +162.0458 2.970317 +162.0589 5.372016 +162.0714 6.363565 +163.0429 3.689478 +163.0555 0.241282 +163.0667 3.867182 +164.0507 3.30972 +166.0526 0.209828 +166.0656 0.963509 +167.0604 2.610342 +167.0727 1.560056 +168.0684 5.166367 +168.0809 1.216476 +169.0396 0.839707 +169.0521 1.287236 +169.0762 12.374202 +170.0348 0.30992 +170.0479 0.281583 +170.0601 1.922244 +170.0841 0.254658 +170.0964 0.391674 +171.0552 1.053568 +171.0919 0.918748 +172.0558 11.9288 +173.0514 5.856004 +173.0636 5.727886 +173.0709 0.644117 +174.0352 10.310111 +174.0592 15.409008 +174.0714 17.353977 +175.0431 1.607012 +175.0668 27.949796 +176.0508 9.476663 +176.0746 28.538551 +177.0464 0.289149 +177.0585 1.948814 +177.0823 0.313049 +178.0301 0.32728 +178.0538 0.338214 +178.0663 1.722782 +179.0378 1.255621 +179.0607 0.376794 +180.0457 13.606478 +180.0811 1.122712 +181.0762 5.26056 +182.0603 2.92285 +182.0841 7.887917 +183.0557 1.736243 +183.0681 1.718646 +183.0921 1.694816 +184.0557 0.796967 +184.0633 6.022471 +184.0761 1.177376 +185.0514 2.734386 +185.0636 4.068722 +185.0712 6.309254 +186.0186 1.02067 +186.059 2.50092 +186.0714 2.869524 +187.0307 1.895849 +187.043 3.185613 +187.0668 13.305313 +187.0798 1.096737 +188.0144 6.540752 +188.0247 0.364766 +188.0382 1.554422 +188.051 6.713073 +188.0747 2.538102 +188.0873 2.47996 +189.0461 56.671584 +189.0824 9.478504 +190.0413 3.788329 +190.0539 3.226924 +190.0665 1.555665 +190.09 0.873194 +191.0616 4.771133 +193.0762 0.500958 +194.0612 0.451178 +195.0193 0.376421 +195.0552 1.579804 +195.0918 2.341458 +196.0636 1.012708 +196.0996 0.440962 +197.0709 2.240911 +197.0944 0.26918 +197.1072 0.431864 +198.0793 0.394783 +199.0668 0.888821 +199.0785 0.207872 +200.0508 4.150266 +200.0594 0.351643 +200.0747 2.008661 +200.0873 0.84735 +201.0587 8.732806 +201.0825 8.07915 +202.0301 6.300177 +202.0541 2.89586 +202.0665 20.057117 +202.0901 3.28728 +203.0617 100 +204.0332 1.1397 +204.0696 10.852523 +205.0775 9.138122 +206.0246 1.488285 +206.0839 0.519693 +207.0926 0.247118 +208.087 1.410395 +209.0711 3.6265 +209.1072 0.479843 +210.0424 0.510343 +211.0508 0.340389 +211.0668 1.089113 +213.0585 0.266375 +213.0822 1.089274 +214.0669 1.50398 +215.0254 41.940484 +215.0617 14.43036 +216.0333 1.723622 +216.0695 3.617992 +216.0821 1.415837 +216.0922 0.316869 +217.0411 20.00289 +217.0774 3.172433 +218.0855 0.255516 +220.0405 1.308286 +221.0486 0.238604 +221.0715 0.381162 +222.1026 0.487695 +223.0864 1.509867 +224.0584 0.275103 +225.0665 0.239557 +225.0826 0.356502 +225.1025 0.431708 +227.0616 1.354516 +227.0983 1.096665 +228.0691 0.506083 +229.0409 0.913564 +229.0775 15.755275 +230.0726 2.274417 +230.0851 4.567716 +231.0563 2.418579 +231.0928 2.353334 +233.0361 3.402256 +233.0473 0.394711 +234.0438 0.797982 +235.0517 4.506579 +235.0635 0.36265 +236.082 0.929903 +236.1176 0.249894 +237.1028 0.373656 +238.0611 0.250875 +241.0773 0.829694 +242.0848 0.277477 +243.0567 13.155791 +243.0925 2.363835 +245.1087 15.404583 +247.0512 0.408679 +255.0568 0.284873 +256.0517 3.16938 +258.0677 5.299237 +261.0671 1.210398 +270.0672 1.442524 +270.1034 0.965032 +271.0754 12.590598 +284.1195 0.276252 +285.0905 0.39697 +286.099 2.492208 +289.0857 0.288044 +300.1143 0.843834 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +63.9435 0.890713 +65.0383 0.156809 +78.967 0.127429 +91.0416 1.182797 +96.0025 0.12963 +103.0414 0.289543 +108.0025 0.182503 +109.0105 3.369056 +109.0521 0.547431 +123.0135 2.842968 +124.0339 0.197796 +135.0135 4.937277 +136.0214 0.904624 +139.9747 0.638059 +149.0294 0.17713 +150.0369 0.140605 +165.9779 0.318519 +166.9855 100 +182.009 15.740736 + +# SampleName = Diclazuril +# InChI = InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26) +# InChIKey = ZSZFUDFOPOMEET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032568000051469426 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.9718 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100010000000000100000000010001000000001011110000001010010110110000100110010100001011110111100000111010100111100101000101111011111000000000000000000000000000 +333.9718 23.094623 +334.9557 6.072701 +404.9723 100 + +# SampleName = Azinphos-ethyl +# InChI = InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +# InChIKey = RQVGAIADHNPSME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0460019999763972 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0443 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100010110110111001100111101001011110101110100001011000111110111001111111111111000000000000000000000000000 +50.0152 2.062108 +51.023 8.266994 +53.0386 11.195274 +55.0179 0.773176 +59.9663 0.113707 +64.9788 5.596661 +65.0387 2.57273 +67.0543 0.606144 +68.9794 0.208859 +75.0229 1.387433 +77.0386 18.214137 +78.0338 0.66611 +78.0464 0.226783 +78.9402 1.764141 +81.0336 1.42776 +92.0258 0.514006 +94.0415 0.598768 +95.0492 39.58831 +96.0444 0.730091 +96.9509 12.701914 +98.9842 0.936354 +102.0339 2.356106 +103.0543 0.527491 +104.0495 10.13269 +105.0336 10.259389 +105.0448 23.198296 +108.003 0.959001 +109.0108 36.903634 +110.9667 0.21069 +114.9614 100 +120.0444 1.467716 +121.0107 0.585057 +126.9437 0.158629 +128.9771 1.522025 +130.0401 5.591636 +132.972 0.665449 +135.9979 2.520524 +137.0057 27.323133 +142.9387 3.333273 +148.0218 0.169668 +150.0552 0.152237 +152.9829 1.346075 +153.0006 2.5069 +154.9718 1.143255 +167.97 0.23289 +168.9778 0.216329 +170.9488 1.177108 +172.9825 0.193109 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.0151 1.375279 +51.0229 0.520399 +52.0182 0.515521 +52.0308 0.134828 +53.0022 2.527291 +53.026 0.192956 +54.0339 0.174235 +55.0179 0.14628 +57.0136 0.151525 +61.0073 0.277058 +62.0151 0.653404 +63.023 1.941954 +64.0182 1.082469 +64.0308 0.534616 +65.0022 0.230669 +65.026 0.404143 +65.0386 0.861593 +66.01 0.122567 +66.0464 0.185396 +67.0417 0.825866 +68.0495 0.120553 +69.0084 0.686586 +69.0135 2.110999 +71.0292 2.652358 +74.0151 24.569516 +75.0229 100 +76.0182 6.315412 +77.026 18.577752 +78.0338 6.105634 +79.0179 0.967333 +79.0417 0.749252 +80.0369 0.202551 +83.0292 0.355092 +89.0022 0.186366 +89.026 0.280016 +90.0339 0.856731 +91.0418 0.387281 +92.0495 0.141454 +93.0337 0.526289 +94.0288 0.167158 +95.0292 13.755927 +95.0363 0.720876 +96.0444 0.708538 +99.0237 0.562359 +103.0291 2.455242 +103.0417 0.16065 +104.037 8.953682 +105.0448 9.682006 +107.0293 0.440736 +109.0449 0.14318 +111.0441 0.180865 +112.0319 0.176943 +113.0398 15.857591 +116.037 0.412216 +117.0447 0.146692 +121.0398 0.469517 +123.0354 38.263846 +124.0325 0.267072 +125.0387 0.628853 +130.0401 2.394618 +131.024 0.224735 +131.0293 0.546556 +131.0479 2.416332 +132.0559 0.169892 +133.0449 1.484773 +136.0269 0.636636 +137.0387 0.256182 +139.0542 0.277503 +140.0495 0.140885 +144.037 0.221172 +145.0449 0.193274 +146.0527 0.455499 +150.0662 0.12384 +153.0447 0.150792 +157.045 2.071661 +158.0402 1.588745 +159.0429 0.408918 +164.0497 0.326982 +168.0372 0.223092 +171.0479 0.297271 +173.0512 0.358729 +182.0402 0.509354 +184.0558 0.427173 +185.0637 0.131094 +191.0331 0.250949 +195.0477 0.169017 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015276000056019257 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0884 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +262.0626 100 +294.089 79.939885 + +# SampleName = Danofloxacin +# InChI = InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) +# InChIKey = QMLVECGLEOSESV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04572000000280241 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.1561 +# NumPeaks = 206 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110010111010001001111110001011001100110101111001111000111111100111111101011111111111111000000000000000000000000000 +53.0022 0.116584 +53.0386 0.258104 +54.0339 0.134048 +55.0543 0.630404 +56.0495 0.418233 +57.0573 0.711194 +58.0652 0.488488 +65.0386 0.402775 +67.0417 2.162283 +67.0542 1.339224 +68.0495 4.89169 +69.07 0.492869 +70.0652 11.880669 +74.0964 0.29214 +75.0479 1.091962 +79.0542 2.593527 +80.0495 2.442512 +81.0574 5.385262 +82.0651 100 +83.0729 18.381131 +84.0808 3.248385 +94.0652 9.118032 +95.0729 0.150678 +96.0808 16.528379 +97.0761 0.970778 +97.0886 0.72356 +105.0447 0.128818 +147.0479 0.114796 +147.0607 0.125829 +148.0557 0.330616 +149.0508 0.120481 +154.0654 0.454393 +155.0605 0.245841 +160.0559 0.12092 +161.0637 0.328667 +162.0589 0.151279 +162.0712 0.103998 +163.0668 0.10098 +164.051 0.106225 +168.0684 0.35482 +169.0762 0.315876 +172.0558 0.427903 +173.0512 0.112569 +173.0636 0.250368 +174.0589 0.136437 +174.0714 1.019964 +175.0666 0.504487 +175.0794 0.267511 +176.0507 0.256126 +176.0744 0.143015 +178.0539 1.40838 +179.0618 0.315788 +181.0763 0.15437 +182.0601 0.116408 +183.092 0.237988 +184.0395 0.368329 +184.0632 0.273577 +184.0757 0.240786 +185.0639 0.14366 +186.059 0.434262 +186.0715 0.346161 +187.0428 0.148715 +187.0667 1.265892 +188.0506 0.294851 +188.0747 0.545175 +188.0873 0.406013 +189.0459 0.99192 +189.0825 0.862985 +189.0949 0.592691 +190.0538 0.711223 +190.0661 0.148143 +191.0616 0.613701 +193.0768 0.39246 +195.0328 0.244625 +195.0922 0.106401 +196.0634 0.52059 +197.0472 0.268068 +197.0713 0.37967 +197.1076 1.488554 +198.0714 0.14448 +199.0671 0.163029 +200.0506 0.650594 +200.0746 0.405925 +201.0586 1.248354 +201.0824 0.582684 +202.0664 5.460513 +202.0903 0.322821 +203.0616 3.90925 +203.0978 0.679824 +204.0695 0.524003 +204.0819 0.433324 +205.0771 0.316052 +207.092 0.367538 +209.0714 0.409295 +209.1073 0.26335 +211.0671 0.113785 +211.0867 0.156524 +212.0749 0.366952 +212.087 0.536721 +213.0827 0.662491 +213.0952 0.398995 +214.0541 0.270939 +214.0668 0.568032 +214.0902 1.472672 +215.0257 1.092768 +215.0618 5.888226 +215.0979 0.932405 +216.0697 1.692169 +216.081 0.118708 +216.1058 0.149565 +217.0413 0.506363 +217.0776 1.517814 +218.0489 5.181179 +218.0848 0.596354 +219.093 1.487968 +221.0707 0.31573 +221.107 0.127426 +222.0789 0.476971 +223.0505 0.121726 +225.0825 0.358732 +225.1027 0.253724 +226.0905 0.266573 +227.0615 0.710564 +227.0981 1.356542 +228.0529 0.10876 +228.0695 0.382644 +228.0821 0.259613 +229.0774 6.083899 +229.1139 0.318733 +230.0487 0.12684 +230.0855 0.722578 +231.0568 0.589775 +231.093 4.312728 +234.0565 0.412958 +235.0518 0.154927 +235.0642 0.149843 +235.0871 0.2608 +236.0593 2.685965 +237.1024 2.572194 +238.0979 1.283987 +239.0613 0.118796 +239.098 0.945298 +240.0703 0.504326 +240.1056 0.850194 +241.0773 1.870524 +241.0888 0.115514 +241.113 0.158326 +242.0852 2.11805 +242.0966 0.125199 +243.0567 1.013063 +243.0929 0.824246 +244.0644 0.114327 +244.1005 0.142898 +245.0726 0.260346 +245.1087 2.397678 +248.0948 0.12514 +248.1185 0.105771 +249.1021 0.101243 +251.1183 0.121228 +252.1135 0.681846 +253.0778 0.634463 +253.1212 0.610199 +254.0487 1.749061 +254.0851 0.123118 +255.0566 33.107629 +256.0644 3.318303 +257.0722 0.429778 +257.0931 0.27195 +257.1083 2.187323 +259.0877 0.144627 +261.0672 0.327978 +263.0829 0.838883 +263.1183 0.424533 +264.0771 0.57001 +264.1499 0.333473 +267.0927 0.749772 +268.1008 0.445881 +269.1092 0.460723 +271.1241 4.139076 +272.0596 0.476605 +273.0671 8.441343 +274.0749 0.927306 +275.0826 1.437068 +277.0986 1.253966 +278.0926 0.371289 +279.1003 1.056373 +281.1084 1.548275 +282.0884 0.101287 +283.1242 4.958326 +284.0832 0.347348 +285.14 0.163953 +287.0825 0.382849 +289.0983 1.026044 +295.0872 0.137272 +296.1555 0.402189 +298.099 0.672967 +298.1352 1.041355 +301.0985 1.028227 +312.1509 0.981913 +315.1139 0.563929 +318.1248 0.298323 +320.1396 0.151674 +338.1501 1.732871 +340.1454 4.115004 +344.1414 0.452195 +358.1564 76.620266 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272399999332265 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.103 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +50.0151 0.637463 +51.0228 0.608335 +53.0386 9.997727 +55.0179 0.603798 +77.0386 18.50836 +81.0335 1.063935 +94.0413 0.441457 +95.0492 28.219097 +104.0369 0.114496 +105.0336 100 +105.0447 19.127196 +106.0417 0.163787 +109.0648 0.108305 +130.0401 1.878212 +131.0241 0.425594 +131.0479 0.604631 +132.0558 0.322527 +139.0544 0.109848 +150.0663 0.221925 +156.0809 0.118788 +158.0351 0.296112 +159.0428 3.832368 +160.0507 1.999631 +166.0653 2.054988 +167.0732 0.497291 +176.0455 0.451417 +181.0761 0.542234 +186.03 5.49193 +186.0412 4.974914 +191.0327 1.387573 +191.0602 0.282542 +193.0762 0.163656 +194.0604 0.11048 +195.0679 0.143276 +208.0871 1.662381 +209.0715 0.190428 +218.0716 0.163159 +219.079 0.108572 +235.0744 0.111002 +236.082 0.9405 +246.0667 0.59699 +264.077 30.33977 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010072000009131443 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0373 +# NumPeaks = 186 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +50.0151 1.602576 +51.0229 2.535854 +52.0182 0.74095 +53.0022 1.409594 +53.0386 27.274292 +54.0339 10.375422 +55.0291 50.692723 +56.0131 0.651024 +56.037 0.525526 +56.0495 7.660885 +56.9793 3.194793 +57.0448 24.2805 +57.9746 4.389191 +57.9872 10.142894 +58.0288 1.818732 +58.9824 0.816786 +58.995 14.183523 +59.9664 2.295021 +59.9903 10.925547 +62.0059 1.529726 +63.0229 2.357616 +64.0181 0.822413 +64.0308 0.635137 +65.0386 17.440748 +66.0339 44.973709 +66.0464 2.695107 +67.0291 3.472355 +67.0417 8.315699 +67.0542 0.620883 +68.037 3.664723 +68.0495 43.150853 +68.9794 8.362532 +69.0448 33.469321 +69.9746 5.701075 +70.0288 1.550933 +70.0652 0.618543 +70.995 21.26673 +71.0352 2.916093 +71.9903 10.857011 +72.0028 2.128245 +72.0556 1.542202 +72.9981 30.841619 +73.0107 5.196978 +74.0059 16.90617 +75.0137 3.996424 +78.0339 16.506312 +79.0291 0.804232 +79.0417 3.746238 +80.0495 100 +81.0448 9.852445 +81.0573 6.032665 +82.0288 3.141889 +82.04 2.257841 +82.0526 22.174109 +82.0652 2.493433 +82.995 4.665185 +83.024 1.819608 +83.0367 0.477158 +83.0478 3.469963 +83.0604 0.710711 +83.9903 4.811047 +84.0029 9.109756 +84.0319 3.366136 +84.0444 14.503362 +84.0557 19.915791 +84.9742 2.446052 +85.0107 48.851085 +85.0396 4.320798 +86.0059 14.916775 +87.0138 2.344879 +87.0265 0.560536 +90.0339 10.690641 +91.0417 4.958928 +91.9624 9.793829 +92.0369 1.297147 +92.0495 7.056216 +93.0448 19.02158 +93.0574 7.059307 +94.0289 0.424777 +94.0401 3.172429 +94.0526 2.027006 +94.0652 0.816002 +94.9952 3.980628 +95.0605 21.350023 +95.9904 1.79612 +96.0445 13.881225 +96.0557 31.860321 +97.0108 91.837326 +97.9933 3.302116 +98.006 6.652639 +98.0186 1.418077 +98.0476 0.760053 +99.0012 38.53284 +99.0138 25.503458 +99.0263 3.093011 +100.009 12.221177 +100.0216 12.89831 +100.0506 5.584007 +101.0057 2.078871 +101.0169 6.706523 +102.001 0.389872 +105.0448 13.600774 +106.0526 24.09621 +107.0605 76.798111 +108.0443 1.871204 +108.0558 2.270245 +108.0682 30.699188 +108.9981 0.353287 +109.0106 3.496889 +109.0762 4.772959 +110.006 15.857589 +110.0601 2.818959 +111.0012 3.326323 +111.0138 1.44678 +111.0317 0.520736 +111.0554 0.627752 +112.0216 42.158345 +112.0394 60.571694 +113.0056 0.598127 +113.0169 3.902295 +113.0294 0.480386 +114.0249 0.372089 +114.0373 1.645761 +115.0326 0.487804 +117.0447 1.841377 +118.0526 7.716017 +119.0605 69.340077 +120.0557 3.402982 +120.0683 17.15865 +121.0396 0.452971 +121.0637 0.550537 +121.076 2.557924 +122.006 24.800079 +122.0713 1.997957 +123.0138 9.52388 +123.0553 0.627059 +124.0092 3.152574 +124.0217 20.648912 +124.0394 2.790994 +125.017 2.960331 +125.0294 0.774359 +126.0009 1.334914 +126.0121 2.114247 +126.0248 1.485214 +126.0372 2.421244 +127.02 4.265294 +127.0325 1.275796 +128.0168 2.465266 +128.0278 7.983149 +130.0196 0.329623 +132.0557 3.507757 +132.989 41.61631 +133.0635 4.651617 +134.0061 0.542198 +134.0478 0.547805 +134.0714 6.189637 +135.0556 0.65937 +136.0217 2.089177 +137.0169 4.449061 +138.0122 0.746773 +138.0247 1.252739 +139.0326 12.392364 +140.0166 0.726148 +140.0276 0.736892 +141.0482 0.77745 +144.0115 1.851951 +144.0557 1.379165 +145.0637 0.528088 +146.0715 1.966391 +147.0666 1.478032 +149.0169 1.909338 +150.0248 2.016053 +151.0326 6.328487 +151.0505 0.466407 +152.0167 0.708921 +153.0484 0.818022 +156.0115 12.450979 +157.0194 0.742401 +159.0663 0.381873 +161.017 0.329479 +161.0822 3.853777 +164.0279 2.051089 +165.0121 0.418379 +166.0431 0.601212 +168.0117 0.401283 +172.0506 0.391735 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +57.0699 5.33548 +65.0384 0.299118 +121.0285 0.980165 +121.0398 0.115722 +149.0235 100 +163.0391 0.212468 +167.0343 0.249927 +181.0499 0.184185 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +51.0229 0.292484 +53.0022 5.411518 +53.9975 1.205639 +54.01 0.297725 +63.0229 0.360617 +65.0386 100 +67.9893 1.347586 +68.9971 0.102008 +75.0229 0.324789 +92.0258 0.312797 +93.0335 0.88192 +111.044 1.273953 +121.0284 0.824798 +121.0396 2.340272 +149.0235 0.145311 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010072000009131443 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0373 +# NumPeaks = 134 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +50.0152 5.565227 +51.023 11.98298 +52.0183 3.827985 +52.0309 1.992808 +53.0023 4.863644 +53.0386 68.017289 +53.9975 2.114385 +54.0339 23.605256 +55.0291 75.168252 +56.0131 1.021482 +56.037 1.80376 +56.0495 9.379159 +56.9794 11.116153 +57.0448 21.865362 +57.9747 16.331438 +57.9872 32.558042 +58.9825 6.01652 +58.9951 34.965479 +59.9665 8.811088 +59.9903 18.335628 +62.0059 2.323917 +63.023 8.601489 +63.9437 0.91413 +64.0182 4.941677 +64.0308 1.765168 +65.0386 26.027786 +66.0339 74.537499 +66.0464 4.860343 +67.0292 7.842099 +67.0417 14.864168 +68.037 6.320581 +68.0495 34.074322 +68.9794 21.559917 +69.0448 40.857798 +69.9747 10.698414 +69.9872 0.792 +70.0288 2.378957 +70.0652 0.564732 +70.9824 4.714953 +70.9951 40.463558 +71.0353 2.788872 +71.9903 16.474004 +72.0029 6.307816 +72.9981 40.502465 +73.0107 3.759846 +74.0059 12.006632 +75.0138 3.765389 +76.0182 0.844683 +78.0339 27.374747 +79.0292 0.888008 +79.0417 10.778728 +80.0495 100 +81.0448 16.45082 +81.0574 3.979071 +82.0526 30.61871 +82.0652 2.120853 +82.995 7.782432 +83.024 3.854518 +83.0478 3.68602 +83.9903 7.045711 +84.0029 7.426937 +84.0319 11.067572 +84.0445 12.868374 +84.0557 12.575981 +85.0107 40.478614 +86.0059 15.503193 +87.0137 0.62396 +90.0338 6.39476 +91.0418 8.077429 +91.9624 7.362518 +92.0369 3.486544 +92.0496 9.812706 +93.0449 22.60027 +93.0574 5.224825 +94.0286 0.497985 +94.0403 2.055166 +94.0527 1.583256 +94.9952 4.918866 +95.0605 18.484376 +95.9904 2.380694 +96.0445 26.513711 +96.0557 15.860052 +97.0108 59.413119 +97.0398 4.321734 +97.9934 5.411832 +98.006 5.968282 +99.0012 21.73578 +99.0138 19.532925 +100.0091 7.971471 +100.0216 4.070051 +101.0057 2.191493 +101.0169 5.390308 +105.0449 18.537194 +106.0527 25.349587 +107.0605 91.409387 +108.0556 0.696774 +108.0683 9.691769 +108.9981 0.837089 +109.0108 0.773949 +109.0764 1.546581 +110.006 17.992536 +110.0602 1.940888 +111.0012 2.971672 +111.0139 0.530605 +111.0316 1.776855 +112.0217 14.37747 +112.0394 17.079942 +113.0169 1.105115 +117.0448 0.524832 +118.0527 4.993016 +119.0605 61.94114 +120.0563 1.549653 +120.0683 2.299359 +121.0397 0.711915 +122.006 12.412873 +123.0138 5.613818 +124.0091 2.043841 +124.0218 3.466794 +124.0395 0.504902 +125.0169 0.903807 +126.0124 0.68358 +126.0375 0.69189 +128.016 0.497441 +128.0277 0.774455 +132.0558 2.441763 +132.9891 7.00709 +133.0636 0.95547 +134.0059 0.53963 +134.0715 2.577222 +135.0556 0.687577 +137.0171 2.880434 +138.0251 0.596092 +139.0327 2.118621 +164.0285 0.470288 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +53.0022 0.178098 +57.0699 4.921374 +65.0386 1.683293 +80.0256 0.100861 +93.0336 0.920649 +111.0442 0.407868 +121.0285 11.510815 +121.0397 2.079129 +149.0235 100 +163.039 0.314827 +167.0342 0.291419 +181.0499 0.251992 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015276000056019257 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0884 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +50.0036 4.165 +63.0114 0.765922 +64.0194 27.708198 +65.0146 2.854511 +65.9986 1.153166 +74.0038 6.932973 +86.0038 2.843762 +87.0115 6.935564 +88.0068 4.487611 +88.0194 15.988134 +89.0148 1.072487 +95.0252 0.513546 +101.0146 0.741272 +102.0225 8.974687 +103.0178 1.105052 +106.0173 3.50793 +113.0146 6.841865 +114.0225 0.601016 +115.0304 100 +129.0335 69.771545 +130.0174 0.533946 +133.0283 8.265789 +149.0228 0.963788 +156.0207 27.552752 +157.0285 17.488408 +160.0154 3.829316 +173.0232 2.383882 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0819 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +69.0347 75.546238 +71.0503 100 +75.0241 97.145715 +93.0346 12.273427 +121.0295 39.946915 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +77.0384 0.175812 +133.0284 0.200707 +135.0444 0.106399 +163.0389 100 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0819 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +69.0346 38.340488 +71.0503 16.388369 +75.0241 100 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00308800002812859 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1169 +# NumPeaks = 85 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +53.0387 0.13354 +58.995 0.130752 +62.0059 0.127634 +68.0131 0.25619 +68.0495 0.192236 +70.0652 8.42263 +71.0492 0.307448 +72.0808 0.161444 +74.0059 2.363323 +79.0543 4.975641 +82.0652 0.220073 +84.0809 0.198718 +86.006 0.795906 +87.0263 0.465432 +91.0543 3.42605 +94.0652 0.331591 +96.0081 0.120279 +96.0444 1.819075 +98.0604 0.218615 +99.0442 0.509409 +103.0541 0.265733 +106.0652 100 +109.0762 0.14945 +110.0602 0.162689 +113.0346 0.144503 +114.0009 18.402227 +114.0373 11.309182 +115.0542 0.270399 +116.0707 0.201672 +117.0574 0.294553 +118.0652 11.063771 +119.0493 1.446458 +120.0808 0.107381 +121.0108 2.350537 +122.0601 0.839063 +123.0264 0.228546 +126.0373 0.190451 +128.0532 0.301476 +128.0709 0.33678 +130.0653 0.986543 +131.0492 0.129681 +131.0731 0.367929 +132.0809 0.549666 +134.0601 0.137571 +135.0265 0.310866 +137.042 0.78823 +137.0711 1.928052 +141.0483 0.473802 +142.0323 0.442781 +143.0639 0.195117 +146.0602 4.602845 +147.0264 2.319471 +150.0374 0.236409 +158.0603 0.281383 +158.0967 0.139414 +159.0681 0.128754 +160.0428 14.448383 +162.0373 1.574691 +164.053 8.461884 +165.066 4.535467 +167.0818 0.166133 +169.0433 0.364839 +174.0552 10.142922 +175.0214 0.241909 +178.0322 0.241085 +185.0712 0.288906 +187.0538 0.720438 +188.0615 0.486017 +189.0695 0.109933 +190.0323 0.912451 +191.04 0.128424 +192.0479 5.660891 +193.061 0.986503 +197.0382 0.176981 +200.1073 0.241434 +206.051 0.273363 +211.0717 0.414081 +214.0686 0.110216 +216.0842 0.176225 +218.0272 0.888651 +231.0951 0.164424 +236.0377 0.156282 +242.0633 0.148298 +259.0903 0.633933 +289.1002 0.148957 + +# SampleName = Clomipramine +# InChI = InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 +# InChIKey = GDLIGKIOYRNHDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04758400001492191 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1623 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000011000010000111000001000000110101011001100110100110010010000011011000101101111001011010111101000000000000000000000000000 +50.0152 1.133494 +51.023 1.781219 +53.0387 0.631912 +56.0495 11.672068 +57.0573 1.017951 +58.0652 100 +62.0151 1.143726 +63.023 6.59027 +65.0387 3.362677 +70.0652 0.742426 +71.073 0.67348 +72.984 1.054901 +75.023 2.229733 +76.0308 0.123902 +77.0386 1.335713 +78.0465 0.256198 +86.0152 0.264981 +89.0387 15.615258 +90.0465 1.577257 +91.0544 2.044761 +95.0492 1.774612 +98.9997 0.890469 +102.0465 1.518133 +103.0544 0.76183 +105.0449 1.430658 +113.0387 2.54401 +114.0465 0.469387 +115.0544 9.997354 +116.0498 0.801744 +117.0575 0.697369 +122.9995 0.149476 +126.0464 1.469956 +127.0417 0.872227 +128.0495 1.640412 +128.062 1.132729 +129.0448 1.039677 +129.0574 0.138343 +130.0653 0.514276 +138.0467 1.27077 +139.0544 12.818958 +140.0496 8.963615 +142.0653 0.137865 +146.0602 0.212305 +149.0152 0.129171 +150.0466 3.781824 +151.0544 1.065009 +152.0622 4.913069 +153.0574 0.766721 +155.0607 0.538902 +162.0108 0.223235 +162.0468 1.246994 +163.0544 30.115861 +164.0497 5.431516 +164.0622 8.596339 +165.0583 1.241691 +165.0701 9.469277 +166.0653 2.746552 +167.073 0.423087 +168.0571 3.992587 +169.065 3.282479 +170.0603 0.523275 +176.0623 6.071059 +177.0577 2.261325 +177.0701 1.472329 +178.0657 1.248471 +178.0779 3.322662 +179.0608 1.321625 +179.073 0.21676 +180.0811 0.24173 +183.0682 0.171364 +188.0497 2.319937 +189.0576 3.910883 +189.0703 1.040108 +190.0653 32.948998 +191.0731 14.611122 +192.0809 0.500115 +194.0603 0.711442 +196.0521 2.164884 +199.031 0.948763 +200.0269 0.495629 +202.0652 0.807741 +203.0733 2.002942 +204.0812 6.134123 +216.0809 1.265289 +217.0892 0.859298 +225.0347 0.598774 +238.0418 0.130452 + +# SampleName = Clomipramine +# InChI = InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 +# InChIKey = GDLIGKIOYRNHDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04758400001492191 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1623 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000011000010000111000001000000110101011001100110100110010010000011011000101101111001011010111101000000000000000000000000000 +56.0495 3.217472 +57.0573 0.276126 +58.0652 100 +65.0386 0.214958 +70.0652 0.289087 +71.073 1.845221 +86.0965 3.982583 +89.0386 1.286139 +90.0465 0.335245 +91.0543 0.643521 +103.0543 0.216281 +115.0544 0.264457 +117.0574 0.327928 +125.0153 0.292622 +128.0496 0.235142 +130.0654 0.404032 +139.0544 0.285922 +152.0623 0.39248 +163.0542 0.222086 +164.062 0.362546 +165.0701 7.283035 +166.0653 1.085394 +167.0732 0.362659 +168.0572 0.151622 +176.0623 0.208781 +177.0576 0.394569 +177.07 0.240606 +178.0779 1.426585 +179.0729 0.275259 +179.0856 0.508228 +180.081 0.341148 +181.0888 0.151838 +190.0653 2.203261 +191.0731 10.509004 +192.0809 9.006271 +193.0891 0.24724 +199.0311 0.547988 +201.0342 1.192503 +204.0811 2.368678 +205.0891 0.503118 +206.0967 2.125141 +207.1044 0.176416 +212.0389 0.132743 +217.0886 0.223788 +218.0969 0.390091 +219.1044 0.126053 +225.0342 0.258437 +226.0421 3.39142 +227.0499 2.646034 +238.0417 0.145285 +240.0572 0.149777 + +# SampleName = Azinphos-ethyl +# InChI = InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +# InChIKey = RQVGAIADHNPSME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0460019999763972 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0443 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100010110110111001100111101001011110101110100001011000111110111001111111111111000000000000000000000000000 +50.015 0.130292 +51.0229 0.183888 +53.0386 1.294334 +64.9787 0.506996 +75.0262 0.245285 +77.0385 1.55879 +81.0335 0.160078 +95.0492 5.078594 +96.9508 8.098581 +98.9842 0.748607 +104.0495 20.378786 +105.0336 13.095253 +105.0448 2.966396 +109.0048 0.140168 +109.0108 0.519143 +109.9826 0.450982 +110.9665 0.133264 +114.9614 93.919164 +120.0443 0.884342 +121.065 0.253128 +123.0262 0.245301 +124.9822 4.334167 +126.9437 1.040105 +128.9771 1.540509 +130.0401 0.700227 +131.0494 0.140039 +132.0445 100 +132.972 0.541956 +136.0217 2.000305 +137.0057 62.478302 +138.014 0.200389 +142.9386 49.483214 +148.0216 5.896349 +150.0551 11.416911 +152.9829 1.36257 +153.0007 2.621761 +153.0135 3.970905 +160.0507 2.20282 +166.0323 4.717721 +168.9778 0.784355 +170.9699 8.723165 +171.024 7.829508 +172.9819 0.377351 +182.0095 1.202638 +197.0087 0.38192 +214.9386 2.774514 +216.9721 4.08982 +232.9493 43.939591 +260.9804 3.755358 +261.9764 0.470234 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +51.0227 0.208227 +53.0386 1.670235 +76.0306 0.110137 +77.0385 4.315232 +79.0542 4.520043 +81.0335 0.13052 +91.0542 0.176892 +92.0256 1.156014 +95.0491 4.710056 +105.0335 2.261638 +105.0447 3.44402 +107.0491 0.825842 +120.0205 0.703322 +133.0284 25.229033 +135.044 27.08502 +138.0313 0.259461 +163.0389 100 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +50.0151 0.884152 +51.0229 1.262326 +53.0386 14.151114 +55.0179 1.065379 +63.0229 0.135062 +64.0307 0.119585 +65.0386 0.114992 +77.0385 37.901005 +79.0542 22.846906 +81.0335 1.51937 +91.0542 1.129794 +92.0257 15.800799 +94.0414 0.827991 +95.0492 45.319706 +105.0336 18.719952 +105.0448 31.450625 +106.0418 0.168813 +107.0492 3.669172 +109.0649 0.309117 +120.0206 6.211014 +133.0285 69.508761 +135.0441 81.923856 +138.0312 1.993408 +163.039 100 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +50.0151 27.952026 +51.023 49.838735 +52.0308 0.147966 +53.0022 0.790751 +53.0386 13.107685 +54.0464 5.120458 +55.0179 0.867582 +61.0073 0.46793 +62.0151 2.45229 +63.023 62.741659 +64.0308 47.033957 +65.0022 1.351502 +65.0386 2.03331 +66.0101 0.172393 +66.0464 0.21729 +67.0543 0.51968 +67.9892 0.14278 +68.9971 0.237491 +74.0152 0.104318 +75.0229 0.642491 +76.0308 0.170195 +77.0385 56.695623 +79.0542 0.568356 +80.0257 0.602489 +81.0335 3.821417 +91.0542 0.644393 +92.0257 100 +92.0369 7.584055 +94.0413 0.862058 +95.0492 42.672159 +105.0336 1.723713 +105.0448 29.254209 +106.0418 0.212505 +119.0126 0.250069 +120.0206 0.513129 +133.0286 0.119698 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +53.0022 0.32987 +55.0179 0.282298 +57.0699 4.834653 +65.0386 17.127462 +80.0257 0.549425 +93.0336 7.462659 +98.0364 0.244836 +111.0442 3.694306 +121.0285 47.128126 +121.0397 16.458813 +149.0235 100 +163.0391 0.235853 +167.0342 0.174766 +181.0497 0.180705 + +# SampleName = Bromadiolone +# InChI = InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 +# InChIKey = OWNRRUFOJXFKCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00468400003228453 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.0707 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100010000001000010001000000000100000000001010100000011010011010000110000000001011100011010010110011110001010110101001111000000000000000000000000000 +525.0706 100 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1445 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +69.0346 0.111233 +75.0241 2.219556 +77.0397 1.616744 +93.0347 2.28771 +103.019 0.841177 +105.0346 0.518138 +107.0504 5.580265 +108.0218 0.124969 +109.066 0.119881 +111.0817 0.454417 +119.014 2.592463 +121.0297 46.585594 +125.0974 1.979322 +127.113 74.690837 +129.1287 1.577338 +134.0375 100 +135.0453 6.28789 +147.009 27.029246 +149.0246 0.437071 +155.1081 0.166179 +165.0194 1.029844 +173.1186 0.183015 +179.0354 0.821842 +190.9989 1.355951 +203.1443 1.367378 +205.1602 0.176029 +231.1391 0.415923 +233.1549 0.123815 +277.1445 0.14349 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0819 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +60.9931 0.297523 +69.0347 47.610102 +71.0503 75.260598 +73.0661 0.381264 +77.0395 0.44032 +93.0346 0.745461 +99.0452 0.35085 +105.0345 0.307326 +107.0502 3.237319 +121.0296 44.240912 +134.0374 16.860773 +135.0452 1.119284 +147.0089 7.535278 +147.0815 1.270348 +149.0972 29.08 +151.0402 0.234865 +165.0194 2.417861 +175.0762 1.991655 +177.0922 44.300263 +179.0349 0.980267 +190.999 2.147622 +193.087 2.893555 +221.0821 100 + +# SampleName = Flunitrazepam +# InChI = InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 +# InChIKey = PPTYJKAXVCCBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 257 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000010000011000000110001001110000101000011110000111001010011100011011110110100101111111000111110101001111011111111000000000000000000000000000 +50.0151 5.194554 +51.0229 3.131724 +52.0181 0.840709 +52.0308 0.241242 +53.0022 0.889914 +53.0386 4.133409 +54.0338 0.378592 +54.0464 0.374291 +55.0178 0.215765 +57.0135 2.700139 +58.0287 2.462965 +59.0291 0.621981 +61.0072 0.677129 +62.0151 4.385076 +63.0229 20.278427 +64.0181 1.007096 +64.0307 4.318898 +65.0386 18.324599 +66.0338 0.20581 +66.0464 2.283984 +67.0416 0.723532 +70.0212 0.210056 +74.015 3.931303 +75.0229 16.000956 +76.0181 2.272755 +76.0307 2.921445 +77.0385 7.23848 +78.0338 4.100895 +78.0464 2.923998 +79.0416 0.702551 +79.0542 1.090415 +80.0494 1.782214 +81.0134 1.173261 +81.0334 0.784941 +83.0291 10.019568 +86.015 1.381966 +87.0229 2.433156 +88.0182 0.629592 +88.0307 2.219456 +89.0385 68.373241 +90.0339 2.61095 +90.0464 8.817176 +91.0416 2.820999 +91.0542 35.269793 +92.0257 0.275739 +92.0494 1.924967 +93.0573 0.346136 +94.0213 1.160592 +94.0413 0.337575 +95.0291 0.767677 +95.0491 10.055164 +96.0369 1.891573 +96.0443 2.699399 +98.015 1.715094 +99.0229 4.599842 +100.0181 0.692201 +100.0308 0.728956 +101.026 0.331525 +101.0386 0.69682 +102.0338 4.584444 +102.0463 1.338908 +103.0416 0.774629 +103.0543 0.195293 +104.0494 5.455203 +105.0447 6.61547 +106.0216 0.157783 +106.0651 0.965914 +107.0291 9.279642 +108.0244 0.182131 +108.0368 0.693401 +109.0448 6.179315 +110.0599 0.321831 +111.0229 0.389662 +112.0176 0.162859 +113.0385 2.690131 +114.0338 2.778501 +114.0462 1.176082 +115.0416 1.807946 +115.0542 12.167252 +116.0369 1.413333 +116.0494 7.790221 +117.0573 14.51083 +118.0651 7.339802 +119.0492 0.338595 +120.037 6.286192 +120.0439 1.503755 +121.0323 0.854607 +122.04 1.379585 +123.0228 4.08818 +123.0354 1.302235 +124.0181 0.206729 +124.0307 1.047786 +125.0386 10.281691 +126.034 0.31198 +126.0464 4.171685 +127.0416 0.623364 +127.0541 1.851987 +128.0495 1.441249 +128.0621 1.406629 +129.0447 3.324032 +130.04 5.611385 +131.0291 3.107399 +132.0245 0.334696 +132.0369 0.615573 +132.0445 0.178864 +133.0448 37.633286 +134.0399 1.870251 +134.06 0.988653 +135.0479 0.77559 +137.0386 3.633404 +138.0337 0.807567 +138.0464 3.598273 +139.0542 15.737489 +140.0495 7.514112 +140.062 0.913939 +142.0416 0.260057 +142.0527 1.836231 +143.0293 0.313911 +143.049 1.389735 +143.0606 0.702128 +144.037 13.717636 +145.0325 0.260661 +145.0447 1.758101 +145.0648 1.080257 +146.0402 0.809362 +146.0526 9.948298 +147.0352 0.264792 +147.0479 0.247945 +149.0386 14.406039 +150.0464 48.208514 +151.0418 2.586959 +151.0542 13.689382 +152.0495 3.086149 +152.062 12.443158 +153.0336 1.229531 +153.0446 2.043464 +153.0573 2.845676 +153.0698 0.604906 +154.0402 0.762126 +154.0651 0.997819 +155.0292 0.861033 +155.0491 0.693757 +155.0603 2.466834 +156.037 0.798724 +156.0573 0.220853 +157.0448 33.057396 +158.0401 8.359114 +158.0525 2.428716 +159.0606 1.527821 +161.0387 2.154798 +162.0464 5.271024 +163.0542 70.877759 +164.0496 11.88518 +164.0619 16.261911 +165.0699 40.626864 +166.0651 3.003538 +166.0774 0.2202 +167.0491 4.125139 +167.0729 1.059969 +168.037 11.159428 +168.044 0.562497 +168.0569 6.150331 +169.0448 6.99128 +169.0648 29.437697 +170.0527 68.462545 +170.0596 3.827234 +171.0479 3.657467 +171.0602 2.36115 +172.0557 1.955241 +173.0395 0.838101 +173.0509 3.752086 +174.0464 8.517844 +175.0417 7.352317 +175.0539 4.117483 +176.0495 9.379086 +176.0618 5.080728 +177.0446 1.944617 +177.0573 32.135898 +178.0525 0.96461 +178.0651 9.070814 +179.0603 14.905874 +180.037 1.243219 +180.0444 2.308608 +180.0558 1.028385 +180.0806 0.368475 +181.0448 36.078262 +182.0406 3.309974 +182.0526 21.994249 +183.0605 100 +184.0558 6.535548 +185.0642 4.022671 +186.0475 8.081592 +187.0553 22.796965 +188.0496 6.094156 +189.0444 0.263466 +189.0572 3.228052 +190.0651 31.149628 +191.0603 1.073033 +191.0728 9.593853 +192.0369 0.369421 +192.0448 0.262593 +192.0678 1.216469 +192.0807 1.107374 +193.0449 0.513158 +193.0523 0.851654 +193.0648 4.834356 +194.0524 10.35546 +194.0601 20.469084 +195.0479 14.470042 +195.0618 1.55349 +196.0555 13.143791 +196.0676 1.770211 +197.0509 16.609964 +197.0634 5.321617 +198.0715 1.329845 +199.0416 0.315668 +199.0558 0.242935 +201.0573 9.960391 +202.0526 3.387649 +202.0651 3.086406 +203.0603 15.451609 +203.0724 1.474336 +204.0557 16.103433 +204.0676 1.29042 +204.0808 0.885839 +205.076 8.037545 +206.0401 1.160685 +207.0479 0.316921 +207.0676 0.204734 +208.0557 8.800374 +209.0635 7.952838 +210.0592 0.916383 +210.0713 4.950009 +211.079 2.096346 +212.0505 0.211436 +212.0746 0.219249 +214.0426 4.212864 +214.0665 0.56319 +216.0682 2.01677 +217.0761 3.278864 +218.0603 0.356888 +218.0837 1.774202 +219.0477 1.052814 +219.0916 0.938531 +220.0558 0.801754 +220.0757 1.010537 +221.0491 0.382638 +221.0634 2.17375 +222.0462 0.632308 +222.0712 2.952757 +223.0666 18.588941 +224.074 0.188886 +228.0555 0.651101 +229.0516 0.182157 +236.0743 1.09341 +237.0822 1.129291 +238.0664 0.803892 + +# SampleName = Norephedrine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 +# InChIKey = DLNKOYKMWOXYQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +53.0386 0.23169 +56.0495 8.241063 +57.0335 0.770256 +57.0573 0.219123 +65.0386 0.898826 +77.0385 0.63135 +79.0542 0.842266 +89.0385 0.113132 +91.0542 63.958562 +92.0621 0.221518 +93.0573 0.219673 +93.0699 0.976707 +95.0491 0.710561 +102.0465 0.10929 +104.0494 1.647416 +105.0449 0.504083 +105.0698 0.517434 +106.0652 1.007502 +115.0543 100 +116.062 3.889342 +117.0699 45.418228 +118.0651 6.417589 +119.073 9.060735 +133.0649 0.209107 +134.0964 5.19595 +143.0605 0.209399 + +# SampleName = Norephedrine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 +# InChIKey = DLNKOYKMWOXYQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +50.0152 1.20047 +51.023 2.82467 +53.0022 1.066658 +53.0386 1.400054 +53.9975 0.159724 +56.0495 1.561448 +57.0335 0.116395 +57.0573 0.799733 +62.0152 0.35195 +63.023 4.123891 +65.0386 43.651579 +67.9893 0.169055 +74.0152 0.107379 +75.0229 0.534086 +76.0307 0.158081 +77.0386 3.760393 +78.0464 1.223282 +79.0542 0.820365 +80.0496 0.149298 +81.0335 0.131178 +89.0386 11.378868 +90.0465 0.370361 +91.0543 100 +92.062 0.520184 +93.0574 0.583117 +95.0492 4.020237 +102.0465 1.048879 +103.0541 0.171817 +104.0495 5.876273 +105.0448 3.087892 +105.0699 0.159201 +114.0464 0.259575 +115.0543 60.862722 +116.0621 2.79958 +117.0573 2.23197 +117.0699 0.56671 +118.0652 11.788569 +119.073 0.765021 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +65.0385 0.188422 +149.0233 81.882214 +163.0391 0.11602 +167.0338 0.143333 +177.0545 100 +181.0495 0.122354 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 357 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +53.0022 0.274286 +53.0386 0.219412 +55.0179 5.367843 +56.0495 3.293214 +57.0335 0.133954 +57.0573 0.180996 +58.0651 35.727915 +65.0385 0.282516 +67.0178 0.770084 +68.0494 1.693117 +68.9971 2.611418 +69.0336 0.999481 +70.0651 7.371555 +71.0127 0.107134 +71.0366 0.106888 +71.0729 0.187827 +72.0444 5.989406 +72.0807 1.133116 +74.06 0.76626 +77.0383 0.164092 +79.0178 0.275156 +80.0495 0.270988 +81.0335 1.396889 +81.0573 0.127402 +82.0651 2.123263 +83.0127 3.415754 +83.0366 0.205715 +84.0444 10.047664 +84.0808 2.16097 +85.0284 0.751952 +85.0522 0.209647 +86.0601 2.475758 +91.0542 0.712829 +93.0335 0.502056 +93.07 0.201427 +94.0652 1.166814 +95.0128 3.517004 +96.0444 0.570268 +96.0808 0.26706 +97.0285 0.86765 +97.0522 0.176956 +98.0601 100 +99.0076 1.962213 +100.0757 4.974799 +103.0543 0.267707 +105.0698 0.168565 +107.0127 0.769945 +107.0492 1.001922 +108.0444 0.844251 +108.0808 0.511806 +109.0284 1.748696 +110.0601 1.086402 +111.0077 2.217748 +111.0441 0.28465 +112.0756 0.826676 +114.055 0.789335 +115.054 0.873681 +117.0697 1.79704 +118.0652 0.150282 +119.0129 0.15986 +119.0494 0.509169 +119.0856 0.256676 +121.0284 2.700533 +121.0648 2.31156 +122.0601 0.706523 +123.0076 2.055339 +123.0441 0.208168 +124.0393 3.710054 +124.0757 0.638 +125.0234 1.030601 +126.055 16.29816 +127.0026 0.741077 +127.0544 0.524361 +128.062 0.456946 +128.0705 0.676624 +129.0697 1.683598 +131.0491 2.263401 +131.0857 0.719941 +133.0283 0.451751 +133.065 1.108063 +134.06 0.24442 +135.0076 0.578313 +136.0758 1.822331 +137.0233 5.931864 +138.0553 0.593136 +139.0263 1.034641 +139.0388 1.267202 +139.0541 0.181733 +140.0706 0.505844 +141.0699 0.713045 +142.0499 0.458847 +143.0855 0.268023 +144.0569 0.479838 +144.0658 0.159614 +145.0648 16.2032 +147.0077 0.560352 +147.0441 1.526674 +147.0805 5.259593 +148.0521 0.164161 +149.0234 1.587041 +149.0597 1.872895 +150.055 0.515263 +151.0029 0.196882 +151.039 0.546347 +152.0342 1.834817 +152.0617 0.21077 +152.0705 0.918631 +153.0182 2.452323 +153.07 0.305965 +154.0499 18.719901 +155.0338 0.244532 +155.049 0.583018 +155.0604 1.773262 +155.0853 0.498172 +157.037 0.714666 +157.0649 3.680114 +157.1014 0.239529 +158.0726 0.93514 +159.044 1.413472 +159.0805 3.834719 +160.0519 1.941214 +161.0235 0.808237 +161.0598 1.569569 +162.0553 0.288317 +163.0025 1.440693 +163.039 0.556752 +163.0627 0.281879 +164.0707 1.921235 +165.0183 6.763155 +165.07 0.965884 +166.05 0.296806 +166.0776 0.166887 +166.0861 0.157289 +167.0341 1.264598 +167.0858 1.783013 +168.0568 0.675407 +169.0648 1.157124 +169.1012 0.485556 +170.0448 0.551916 +170.0728 0.294619 +171.0805 4.326642 +172.0604 0.446693 +173.0233 0.521331 +173.0598 8.577001 +174.0676 5.36505 +175.0754 15.859023 +177.0182 0.125397 +177.0698 1.000029 +178.0499 0.62921 +178.0778 1.067057 +178.9974 0.26221 +179.0341 0.704006 +179.0855 3.056831 +180.0578 0.245853 +180.0655 1.44652 +181.0132 1.210899 +181.037 0.237175 +181.065 1.378556 +181.1013 0.575576 +182.0444 0.242447 +182.0727 1.022671 +182.0812 2.373942 +183.0291 0.968034 +183.0806 2.638412 +185.0597 2.961932 +185.0961 3.12144 +186.0677 0.510838 +187.0754 19.302175 +189.0183 0.543802 +189.0546 0.280236 +189.0701 0.284571 +190.05 0.622116 +190.0776 0.278525 +190.998 0.138577 +191.0339 0.711123 +191.0857 1.439591 +192.0653 1.173696 +193.0134 1.046223 +193.0651 1.03039 +193.1014 0.257056 +194.0447 0.1781 +194.0727 1.208635 +195.0805 12.230749 +196.0522 0.950275 +196.0602 0.245434 +197.0599 1.807838 +197.0961 3.679906 +198.0676 4.241626 +199.0754 9.404824 +200.0467 0.248219 +201.0547 69.880447 +202.078 0.127978 +203.0342 0.173417 +203.0703 0.843033 +203.0858 0.473446 +204.0655 0.596202 +205.0494 0.707928 +205.0654 0.953732 +206.0444 0.124354 +206.0726 0.61599 +207.0806 4.08066 +208.0516 0.513231 +208.0607 0.667964 +209.0084 0.244679 +209.0597 1.37477 +209.0963 2.127156 +210.0676 2.916493 +210.0765 0.631552 +211.0754 19.778385 +212.047 0.731942 +212.0831 0.615053 +213.0549 3.121951 +213.091 12.988936 +214.0626 0.160809 +215.07 1.651417 +217.0135 0.160962 +217.0496 0.201319 +217.0655 0.925813 +218.0724 0.161157 +219.0289 1.599674 +219.0653 3.885737 +219.0806 3.461824 +220.0516 0.18222 +221.0598 2.98862 +221.0704 0.204324 +221.0962 0.895739 +222.0674 1.496482 +222.0764 0.136219 +223.0754 13.179074 +224.0469 3.885466 +224.0832 0.725286 +225.0542 1.674299 +225.0911 10.017743 +226.0625 17.378328 +227.0704 7.942784 +229.0501 1.177184 +229.0637 0.14249 +229.0858 1.100291 +231.0654 0.541698 +231.0803 1.045563 +232.0607 0.681918 +233.0596 0.959073 +233.0809 0.147363 +234.0677 1.409576 +235.0754 7.697741 +236.047 1.164092 +236.0833 0.533509 +237.0549 1.766003 +237.0911 6.458473 +238.0625 4.589153 +239.0703 26.115843 +240.0416 0.552643 +240.0782 4.209292 +241.086 28.110015 +242.0574 6.916499 +243.0654 0.968285 +243.1018 1.177209 +245.0599 0.28056 +246.0677 0.145088 +247.0756 5.85809 +248.0468 0.454185 +248.0829 0.456891 +249.0547 4.083694 +249.0909 2.619209 +250.0624 8.06502 +251.0703 10.467016 +252.0418 44.443118 +253.0496 1.003199 +253.0859 12.390793 +254.0575 3.985026 +255.0653 4.664448 +257.0597 0.229448 +257.0809 3.443114 +259.0753 0.903904 +259.0964 0.202986 +260.0465 0.535535 +261.0548 1.099045 +262.0626 1.577054 +263.0704 6.939587 +264.078 0.839396 +265.0493 0.753601 +265.086 10.584287 +266.0576 1.241777 +267.0652 65.188312 +268.0368 2.171607 +268.0723 0.199185 +268.1332 1.065583 +269.0809 15.385308 +270.0525 2.108649 +271.06 1.466984 +273.0544 0.956673 +275.0702 5.771149 +276.0409 1.004608 +277.0496 0.68133 +277.0858 2.928478 +278.0574 12.86361 +279.0652 6.4671 +279.0894 0.478117 +280.0731 1.796069 +280.0962 0.464673 +281.0811 3.36261 +281.1045 3.389704 +282.0519 0.955477 +282.1122 0.154102 +283.0598 1.269267 +283.0966 0.707706 +284.0684 0.217742 +285.0758 12.101521 +286.144 0.141865 +287.0928 0.199647 +289.0502 0.185736 +290.0576 1.09505 +291.0652 5.55779 +292.0729 1.007212 +292.0974 0.173568 +293.0808 20.674612 +294.0524 1.997858 +294.1125 1.044694 +295.0602 0.863384 +295.0957 0.238326 +296.1283 1.994278 +297.0754 0.899497 +298.1075 0.645292 +299.0919 0.86708 +301.0496 0.176805 +303.0653 6.401959 +304.0361 0.554656 +305.0443 0.482652 +305.0805 0.236968 +305.1047 0.650553 +306.0524 15.361118 +307.0599 0.624281 +308.0675 0.650846 +308.1277 0.500576 +309.0759 1.257354 +311.091 0.917069 +314.1384 0.276715 +315.0873 0.16064 +318.1124 0.293316 +319.0599 3.165655 +321.0758 17.341025 +321.0984 1.38287 +322.0469 1.313802 +324.0631 0.148293 +331.0595 0.639865 +334.0472 14.524348 +336.1229 0.571937 +337.0709 2.01037 +339.086 1.716012 +347.0549 0.637654 +349.0702 2.703782 +349.0937 0.593926 +350.0418 0.613338 +352.057 0.697708 +364.1179 0.232258 +367.0816 1.862399 +377.088 0.177893 + +# SampleName = Diclazuril +# InChI = InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26) +# InChIKey = ZSZFUDFOPOMEET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032568000051469426 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.9718 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100010000000000100000000010001000000001011110000001010010110110000100110010100001011110111100000111010100111100101000101111011111000000000000000000000000000 +222.9713 6.001414 +235.0073 2.618278 +263.002 2.989652 +266.9547 1.248683 +296.9871 0.953382 +297.995 0.378327 +298.9789 45.173636 +305.9528 5.361826 +306.9607 4.073664 +333.9718 100 +334.9557 18.023947 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01721199993198752 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0873 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +80.0494 0.196088 +91.0542 2.634003 +93.0572 0.160162 +104.0494 0.140812 +105.0334 0.278771 +105.0446 0.137752 +106.065 0.129528 +116.0494 0.120009 +118.0651 0.238306 +130.0526 0.464391 +133.0523 0.206877 +144.0444 0.108986 +146.0474 0.123903 +151.0501 0.691115 +158.0474 2.154039 +176.0455 3.965183 +177.0295 0.280821 +179.0456 0.193227 +179.0731 0.325484 +180.0807 3.439205 +181.0883 0.135584 +187.0376 0.798829 +191.0731 0.284335 +192.0806 0.216629 +193.0887 0.343068 +194.0842 0.110654 +195.068 0.372105 +195.0916 0.277149 +196.0757 2.493664 +196.0997 0.373059 +204.0404 1.243402 +206.084 0.104921 +207.0918 3.188564 +208.0995 4.805461 +209.0839 0.33878 +211.0865 0.348477 +218.0839 0.215812 +223.0868 0.498582 +224.0946 0.583739 +225.0659 0.227376 +235.0867 5.397204 +236.0944 100 +237.0659 0.92438 +237.0893 0.35853 +238.0735 0.136413 +239.0815 0.691968 +240.0891 0.918794 +251.0814 3.37612 +253.0845 0.578466 +254.0924 4.182824 +265.0841 0.215414 +268.0843 35.726612 +270.0883 0.173393 +282.0872 71.09322 + +# SampleName = Nigericin +# InChI = InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43) +# InChIKey = DANUORFCFTYTSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01300400003856339 +# MSLevel = MS2 +# IonizedPrecursorMass = 723.4689 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010001000001000000000110000011101001010000011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +57.0345 0.535433 +73.0296 0.449422 +85.0294 0.285879 +87.0451 7.293374 +99.0451 0.883819 +101.0607 6.816527 +111.0814 0.49729 +113.0609 0.553448 +123.0816 0.182014 +125.0971 0.180841 +139.0763 0.339288 +141.0922 0.602447 +151.1129 0.359704 +153.0921 1.591176 +165.0918 0.23 +171.1027 0.283805 +177.1284 0.195925 +189.1648 0.358648 +191.1442 0.376739 +195.1391 0.306692 +197.1547 0.247019 +201.1133 0.432318 +213.1499 0.51507 +279.1964 0.208443 +297.2069 0.24853 +377.2688 0.182882 +439.2702 1.713705 +723.4688 100 + +# SampleName = Danofloxacin +# InChI = InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) +# InChIKey = QMLVECGLEOSESV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04572000000280241 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.1561 +# NumPeaks = 232 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110010111010001001111110001011001100110101111001111000111111100111111101011111111111111000000000000000000000000000 +50.0151 2.039108 +51.023 3.159263 +52.0183 0.507898 +53.0022 33.485555 +53.0386 4.928503 +53.9975 1.130009 +54.0339 3.862486 +55.0179 0.351296 +55.0417 2.212513 +55.0543 6.435455 +56.0495 2.501396 +57.0135 5.017511 +57.0573 0.278522 +58.0651 0.353254 +60.0245 0.252875 +61.0072 0.276501 +62.0151 1.131904 +63.023 4.010244 +64.0182 0.423627 +65.0386 10.354606 +66.0464 1.750226 +67.0417 96.357161 +68.0495 4.625786 +69.0574 0.392231 +70.0088 0.266394 +70.0212 0.579029 +70.0652 5.155477 +74.0151 3.014474 +74.0963 0.310361 +75.0229 14.243877 +76.018 0.541947 +76.0307 0.457108 +77.0385 1.869809 +78.0338 1.358247 +78.0463 0.453002 +79.0417 2.526601 +79.0542 0.433229 +80.0495 28.277835 +81.0136 4.538546 +81.0574 5.048276 +82.0652 100 +83.0291 5.611069 +84.037 1.292991 +84.0808 1.961344 +85.0072 0.255465 +86.0152 1.649088 +87.0105 0.391852 +87.023 2.887563 +88.0182 2.946944 +88.0308 1.43399 +89.0386 5.843982 +90.0339 0.407834 +90.0465 1.001266 +91.0542 0.446179 +92.0257 0.221416 +93.0137 3.523066 +93.0574 0.460772 +94.0213 1.058373 +94.0653 3.661159 +95.0492 4.832672 +96.0371 2.371642 +96.0444 2.567979 +96.0807 0.501833 +98.0151 0.983704 +99.023 10.262818 +100.0182 4.792053 +100.0308 1.392423 +101.0387 1.611817 +102.0338 1.636643 +102.0465 1.849594 +103.0416 0.385093 +103.0542 0.51093 +104.0495 1.014153 +105.0136 3.837533 +105.0448 3.952063 +106.0087 1.425146 +106.0214 1.790276 +107.0292 17.33542 +108.0244 1.602973 +108.0371 2.838921 +109.0283 1.511375 +109.0321 0.888442 +109.0448 1.585601 +112.0183 2.323948 +112.0319 0.945612 +113.0387 8.001599 +114.0339 7.651757 +114.0463 1.172839 +115.0417 2.649154 +115.0543 8.436661 +116.0497 1.862039 +117.0574 0.911436 +118.0213 1.295644 +118.0286 0.437398 +119.0293 0.449717 +119.0493 1.485474 +120.0206 0.441441 +120.0245 1.216238 +120.0371 8.120678 +121.0322 0.479786 +121.0449 0.545358 +122.0401 2.373158 +123.0237 0.396906 +123.0355 2.002595 +123.0478 1.113079 +124.0183 0.439609 +125.0387 8.923775 +126.0341 4.0779 +126.0465 4.598243 +127.0418 3.614602 +127.0543 2.886299 +128.0495 5.539054 +128.0621 1.841634 +129.0448 7.001723 +130.0399 1.002024 +130.0651 0.399938 +131.0292 3.290912 +132.0245 17.204402 +132.037 1.026977 +132.0444 1.606005 +132.0569 1.1115 +133.0323 4.431281 +133.0449 19.39948 +134.0401 5.509553 +134.06 1.415354 +135.0479 3.835701 +136.0319 0.53045 +137.0391 0.83203 +138.0114 0.455023 +138.034 1.494887 +139.0292 5.198939 +139.0416 0.999876 +139.0543 3.367223 +140.0496 17.330871 +141.0447 0.383387 +141.0573 3.375056 +142.0289 0.542642 +142.0528 0.48484 +142.065 0.295073 +143.0493 4.275879 +143.0607 0.345358 +144.0372 3.815802 +144.0437 1.794066 +145.0322 1.334558 +145.0449 2.919464 +145.0647 0.985726 +146.0402 6.539814 +146.0527 7.535837 +147.0354 1.169681 +147.0482 2.062166 +148.0558 3.555663 +149.051 0.263551 +150.0349 5.105193 +150.0468 0.523817 +151.0422 3.358315 +152.0498 8.26515 +152.0622 0.536388 +153.045 4.771964 +153.0576 1.831338 +154.0401 4.987631 +154.0652 5.675441 +155.0605 5.107278 +157.0396 1.622556 +157.0449 2.37 +157.0522 0.959573 +158.0402 7.553967 +158.06 0.382313 +159.0479 6.277337 +159.0552 1.3091 +159.061 0.396021 +160.0432 1.17145 +160.0559 2.551238 +161.0271 0.437525 +161.0517 0.706066 +161.0642 0.280923 +162.0353 0.815289 +162.0465 0.315667 +162.0588 0.333418 +163.0552 1.835444 +164.0504 3.754653 +165.0448 0.45376 +165.0701 1.807775 +166.0528 4.004622 +166.065 1.193433 +167.0238 0.350159 +167.0606 2.491605 +167.0729 0.468352 +168.0444 0.596338 +168.0565 1.011563 +168.0683 1.671577 +169.0518 0.257802 +170.0401 0.251927 +170.0526 1.037716 +170.06 3.90519 +171.0481 4.308413 +171.0548 0.525396 +172.0558 19.628477 +173.0512 8.991368 +174.0349 0.597854 +174.0586 0.40954 +177.0454 0.284713 +177.0572 0.517563 +178.0529 0.311751 +178.0651 0.891221 +179.0376 1.249403 +179.0607 3.399756 +180.0552 0.368352 +181.0762 0.446811 +182.0399 1.030135 +183.061 0.552623 +184.0558 2.453702 +185.0509 0.51093 +185.0635 1.497351 +186.0586 1.697162 +187.0307 0.347569 +187.0427 0.256097 +187.0665 1.107331 +188.0503 1.303667 +191.0732 1.761154 +192.0454 0.487051 +192.068 1.507395 +193.0765 0.537462 +195.0555 0.382818 +196.0549 0.497159 +197.0512 2.680108 +198.0589 0.461025 +199.0671 0.365573 +200.0506 1.260016 +203.0383 0.38743 +203.0613 0.275301 +209.0634 0.420469 +210.0584 0.268352 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +50.0152 11.633844 +51.023 55.967742 +52.0182 0.236355 +53.0387 29.032308 +55.0179 1.375889 +59.9665 1.983655 +62.0185 6.260117 +62.9995 2.77559 +63.023 0.219617 +64.0308 0.446642 +64.9787 0.27647 +65.0386 1.158143 +67.0543 2.398821 +75.023 7.993883 +76.0182 2.022027 +77.0386 57.814444 +78.0339 1.866926 +78.0464 0.886902 +78.9944 53.301141 +81.0336 3.347676 +92.0257 2.116379 +92.037 0.56755 +93.0102 3.721651 +94.0414 1.715619 +95.0493 100 +96.0028 1.414363 +96.0445 2.479614 +97.0051 1.7858 +102.0339 8.609288 +104.0496 12.936245 +105.0336 9.645114 +105.0449 62.077526 +109.0648 0.267832 +120.0446 2.812962 +121.0109 0.373231 +124.9824 1.97048 +130.0402 12.451001 +132.0445 1.474291 +135.998 0.370976 +137.0058 2.161056 +142.9928 25.948516 +151.9928 9.31638 +167.0162 0.504494 +167.9698 1.71021 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03825199996754236 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0845 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +159.0415 0.137549 +210.0786 0.971547 +211.0667 0.581902 +239.0615 2.176426 +251.0796 0.139333 +257.0721 1.953505 +259.0678 3.954496 +262.0549 0.144681 +264.0505 5.495251 +277.0783 1.475846 +278.0668 0.137426 +279.0738 100 +280.0759 0.109164 +297.0844 13.683609 + +# SampleName = Chlortetracycline +# InChI = InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31) +# InChIKey = DHPRQBPJLMKORJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017375999959767796 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.107 +# NumPeaks = 273 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000111011111010101010101011010110011010010001100010110100111111110111110111111111111000000000000000000000000000 +50.0035 0.262335 +57.0346 0.300368 +59.0138 2.864902 +63.024 7.044733 +65.0033 2.472517 +65.0397 4.632001 +65.9985 4.304185 +67.019 0.846378 +68.0142 0.222823 +68.9982 4.900531 +69.0347 0.266861 +71.0138 0.340482 +75.0241 0.751125 +77.0396 0.296754 +78.0349 0.177546 +79.0189 0.739991 +79.0553 2.255407 +81.0219 0.231703 +81.0345 1.883966 +83.0139 0.390715 +83.0502 2.447925 +84.0091 9.861105 +86.0247 0.899003 +87.0087 0.287323 +89.0396 1.301731 +90.035 0.313791 +91.0189 2.666601 +91.0553 0.897231 +93.0346 6.199078 +95.0139 2.464515 +95.0503 2.055455 +96.0091 2.166849 +96.9931 2.2499 +97.0295 0.753913 +99.0087 0.750196 +100.077 0.294327 +103.0553 0.927312 +104.0268 0.252044 +105.0345 3.83121 +107.0138 2.057003 +107.0502 6.287808 +108.0216 2.851031 +109.0295 8.568582 +111.0087 0.384021 +111.0452 5.677058 +115.0189 0.263523 +117.0346 8.39921 +118.03 0.906111 +119.0139 5.268548 +119.0503 1.854642 +120.009 0.291918 +120.0218 0.332686 +120.0457 0.213685 +121.0295 3.779342 +121.0659 3.188502 +122.0008 0.226747 +122.0249 0.391972 +122.0372 0.725622 +123.0088 1.07655 +123.0452 7.401805 +124.004 0.913786 +124.0165 0.841387 +124.0768 0.292572 +124.98 3.072856 +124.9879 0.346454 +125.0243 0.362613 +125.072 0.636565 +125.9877 0.96691 +126.0197 0.345473 +126.0561 4.045102 +126.9956 44.977594 +129.0347 0.689964 +130.0422 0.442515 +131.0138 1.966965 +131.0504 1.408461 +132.0217 1.764432 +133.0295 10.184378 +134.0248 5.660003 +134.0371 0.692425 +135.0088 15.557902 +135.0452 8.275734 +136.0165 1.140671 +136.0403 1.19691 +137.0242 1.986154 +137.0607 0.340534 +137.996 0.287358 +138.0323 0.395035 +139.0149 7.803758 +140.0037 0.240497 +141.9828 2.291581 +142.9987 0.840148 +143.0135 0.283692 +143.0502 0.856617 +145.0294 3.793625 +146.0373 0.733675 +147.0452 3.8383 +148.0165 0.322912 +149.0243 3.515147 +149.0608 3.873183 +149.9958 0.954984 +150.0198 1.081953 +150.9957 10.916212 +152.0353 0.891586 +153.0113 3.373844 +153.0556 0.214752 +154.9908 0.736033 +157.0292 0.288751 +158.0374 0.929962 +159.0088 0.94046 +159.0451 1.209421 +160.0166 4.551101 +161.0245 5.79358 +162.0197 5.284811 +163.0038 6.41858 +163.0272 0.410798 +163.0401 1.233892 +164.0115 1.162888 +164.0354 0.858166 +165.0114 0.181487 +165.0429 0.30806 +166.9904 0.345266 +167.0502 1.181525 +169.0062 100 +170.0374 0.359498 +170.9855 0.817639 +171.0451 2.933342 +172.0165 0.214959 +172.0531 0.353578 +173.0242 1.103069 +174.0321 0.943213 +175.0325 0.329124 +175.0401 1.854917 +176.0115 0.342444 +177.0112 1.063918 +177.0306 0.736876 +178.9905 5.744603 +179.9983 1.815835 +180.0301 0.265657 +180.0579 1.07371 +181.006 0.857856 +181.066 1.534742 +182.0375 1.05299 +183.0454 1.268964 +184.0527 0.391645 +185.0245 0.425925 +185.0607 0.407184 +186.0322 0.267722 +187.0401 1.814028 +188.0479 0.351754 +189.0194 0.371114 +190.0274 0.658041 +191.0266 1.723422 +191.0341 0.195702 +191.05 0.367483 +191.9985 1.253666 +193.006 2.333278 +193.0656 0.912444 +194.037 0.919757 +194.9854 72.606266 +195.9934 0.308817 +196.0528 1.349434 +197.0012 1.2537 +197.0245 0.432912 +197.0608 1.325823 +198.0321 5.071435 +199.0401 0.867425 +199.0766 1.368037 +201.0111 0.399991 +201.0198 0.416976 +203.027 2.524299 +205.0061 1.497295 +206.014 10.815023 +207.0218 9.598822 +207.0451 0.984395 +207.9935 1.924855 +208.0532 1.247264 +209.024 0.227831 +209.0609 3.174012 +210.032 1.549645 +211.0402 3.90798 +211.0764 0.283124 +212.0479 2.779183 +213.0556 0.217557 +214.0272 0.232288 +215.0267 0.751005 +215.036 0.348226 +217.0056 0.792324 +217.0426 2.610259 +219.0218 4.056184 +219.0451 1.08703 +220.0297 4.234384 +220.0531 0.918604 +221.0011 4.240924 +221.0373 1.279995 +221.0608 1.116733 +222.0323 3.072925 +223.0763 0.2189 +224.0482 1.384524 +225.0556 0.762105 +226.0271 1.214721 +227.0352 0.905698 +229.0061 3.566671 +229.0417 0.229501 +230.0134 1.423915 +231.0215 1.688419 +231.9936 0.21816 +233.0014 0.21649 +233.0373 0.353234 +233.0607 0.659022 +235.017 2.493719 +235.04 2.858827 +235.0529 1.272286 +235.9877 0.741058 +236.0476 0.835054 +238.004 3.739279 +238.0269 1.449591 +240.043 5.544186 +243.0215 4.938133 +245.0013 1.689847 +245.0373 3.901767 +246.0087 0.304876 +247.0167 4.327968 +247.0402 0.877027 +248.0244 3.920731 +248.0478 1.077341 +248.9964 0.259307 +249.0552 0.957566 +250.0266 0.730148 +251.0349 1.288738 +253.0049 0.263316 +253.0161 0.266001 +253.0506 1.177188 +255.0206 0.684217 +257.0375 2.924807 +258.0072 0.882758 +258.0172 1.299975 +259.0162 2.165472 +259.9875 0.375692 +260.0251 0.406875 +260.0493 0.232787 +260.996 0.216594 +261.0322 1.294399 +263.0351 0.637838 +263.0481 0.392264 +264.043 0.43391 +265.0273 0.206974 +265.05 0.410248 +266.0215 1.109608 +268.0377 1.079217 +269.0007 0.814455 +271.0168 10.827723 +272.9961 0.435528 +273.0325 1.557716 +274.0038 0.955415 +275.012 0.367053 +275.0349 0.238553 +276.0434 0.189266 +278.0218 1.055451 +283.0161 1.82974 +284.033 0.21563 +284.9959 0.947808 +285.0322 2.51492 +286.0036 0.931425 +287.0109 1.029689 +289.0268 1.247728 +296.0331 0.657783 +300.0274 0.764721 +301.0272 1.463272 +301.9987 0.256364 +308.996 0.238312 +311.0113 0.325717 +328.023 1.234116 +329.0221 0.25984 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 231 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0036 0.328651 +51.0239 0.306727 +53.0032 0.276335 +55.0189 0.787119 +57.0345 0.259914 +59.0138 0.722474 +63.024 9.187044 +65.0033 3.591747 +65.0397 2.00898 +65.9985 8.748368 +67.019 2.540045 +68.0142 0.324019 +68.9982 10.634677 +69.0346 3.103243 +71.0139 1.271334 +76.0193 0.132046 +78.0349 0.577818 +79.0189 3.662899 +80.0267 0.607095 +80.0505 0.146054 +81.0219 0.326249 +81.0346 1.002621 +82.0299 0.179154 +82.0662 0.215551 +83.0138 1.494985 +84.009 8.907204 +85.0295 0.247426 +86.0248 0.191568 +89.0397 0.237328 +90.0348 0.239718 +91.019 2.242018 +91.0554 0.323848 +92.0141 0.158468 +93.0345 2.9054 +94.0298 0.58821 +95.0138 12.721965 +96.0091 5.125139 +96.0455 0.262009 +96.9931 3.9253 +97.0294 2.418342 +99.0087 0.204007 +100.0767 0.168186 +106.0299 0.187353 +106.0422 0.170416 +107.0138 1.690757 +108.0217 4.305471 +109.0295 5.90167 +110.0249 0.268676 +110.0613 0.54745 +111.0088 0.571519 +112.0405 0.251887 +117.0346 3.23312 +118.0298 0.185821 +119.0139 1.422731 +119.0502 10.078501 +120.0091 0.646261 +120.0456 0.667046 +121.0295 2.298526 +121.0659 3.586208 +122.0249 1.78088 +122.0371 0.155024 +123.0088 5.91314 +123.0328 0.483504 +124.0039 0.273541 +124.0165 2.586957 +124.0403 0.274926 +124.9876 0.139902 +125.0243 0.773075 +125.0719 0.138198 +126.0196 0.190441 +126.056 2.675363 +129.071 0.327855 +130.0424 4.166292 +131.05 0.163284 +133.0165 0.151703 +133.0292 0.253652 +133.0661 0.569864 +134.0248 3.097471 +135.0088 3.392703 +135.045 0.181911 +136.0405 0.330392 +137.0243 1.155856 +138.0196 1.424581 +139.0149 7.929693 +141.0712 0.175331 +142.9986 0.578283 +143.0502 4.34764 +144.058 1.502718 +145.0294 0.704484 +145.0658 1.126775 +146.0247 0.542756 +146.0375 1.139238 +147.0202 0.186017 +147.0327 0.148162 +147.0455 0.251777 +148.0042 1.107903 +148.0404 0.633749 +149.0118 1.206996 +149.0356 0.326115 +150.0196 3.447017 +151.0039 0.549325 +151.0278 0.210318 +152.0118 0.182365 +152.0352 0.931163 +155.0504 0.716408 +156.058 1.475941 +157.0659 4.725617 +158.0373 11.935275 +159.0452 8.655783 +159.0815 0.627842 +161.0243 1.186763 +161.0608 0.511678 +162.0197 1.062658 +163.004 0.29609 +163.015 0.259411 +163.0276 0.183505 +164.0356 0.184718 +167.0503 1.858098 +168.0577 0.137782 +169.03 0.138787 +169.066 1.640451 +170.0375 0.953589 +171.0452 3.540497 +171.0816 0.639166 +172.053 8.46055 +173.0607 31.535563 +174.0323 0.523823 +175.0765 0.335931 +177.0305 0.574153 +178.0145 0.73756 +180.058 2.014715 +181.0661 2.638378 +182.0375 1.119287 +183.0451 4.593865 +183.0817 0.906702 +184.0534 1.011604 +185.0608 6.670051 +186.0321 2.088551 +186.0686 0.325698 +187.0401 9.794506 +188.047 0.189215 +193.0656 1.2899 +194.0738 0.732744 +195.0451 2.757888 +195.0816 0.885133 +196.0529 7.091349 +197.0608 7.09081 +198.0324 0.641016 +198.0683 0.180796 +199.0395 0.19337 +199.0764 2.716099 +201.056 1.279128 +203.0349 0.131814 +203.0716 0.798038 +204.0428 1.220929 +204.058 0.936837 +205.0657 0.501139 +206.074 0.250747 +207.0452 0.844508 +207.0819 0.546274 +208.0531 2.074421 +209.0608 8.707964 +210.0326 0.200441 +210.056 0.579411 +210.0682 0.95843 +211.0401 19.850115 +211.076 1.309949 +212.048 1.456738 +213.0559 1.661113 +213.092 0.566948 +214.0271 1.343858 +219.0452 0.29375 +220.0529 1.482559 +221.0607 2.928365 +222.0324 0.803026 +222.0687 1.409324 +223.0402 1.097547 +223.065 0.247193 +223.0762 2.537435 +224.0479 6.166681 +225.0557 5.149967 +225.0922 0.741678 +226.0872 0.698626 +227.035 0.219424 +227.0709 1.053393 +232.053 1.235415 +233.0609 2.830988 +234.0677 0.16788 +235.0403 1.920634 +235.0766 0.914361 +236.0484 0.508406 +236.0718 0.24772 +237.0558 4.218192 +237.0793 0.23223 +238.0635 1.230231 +238.0876 0.159289 +239.035 31.690746 +240.0429 100 +241.0499 0.798222 +246.0683 0.265747 +247.0639 0.794325 +247.0756 0.19897 +248.0477 2.328342 +248.0715 0.592046 +249.0557 2.635045 +250.0509 0.812499 +250.0635 0.268762 +250.0874 0.258848 +251.0349 0.204987 +251.071 1.039533 +252.0669 0.191605 +253.0505 2.061725 +254.0583 0.876947 +255.0662 0.239987 +260.0717 0.199938 +261.0559 1.293907 +262.0633 0.501984 +263.0348 0.221017 +263.0713 0.527511 +264.0426 0.642977 +264.0668 0.218713 +265.0507 0.292598 +265.0743 0.193149 +265.0879 0.148566 +275.0589 0.142965 +276.0433 0.512658 +277.0499 0.956089 +279.0312 0.163468 +280.0374 0.295514 +290.0216 0.717683 +291.053 0.170294 + +# SampleName = Nigericin +# InChI = InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43) +# InChIKey = DANUORFCFTYTSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01300400003856339 +# MSLevel = MS2 +# IonizedPrecursorMass = 723.4689 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010001000001000000000110000011101001010000011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +55.0189 18.404707 +57.0346 100 +58.006 17.89209 +59.0138 7.926482 +65.0398 1.114531 +67.0189 0.991976 +69.0346 8.940566 +71.0139 5.05427 +71.0503 16.170551 +73.0296 9.577564 +80.0267 0.712166 +81.0345 4.002699 +83.0503 9.484615 +85.0295 20.332716 +85.0659 3.095887 +87.0451 30.577268 +93.0346 3.080892 +93.0709 1.420582 +95.0502 13.279499 +97.0659 7.642539 +99.0452 6.832425 +99.0815 3.73029 +101.0608 6.367196 +105.0709 0.733793 +107.0502 7.005733 +109.0658 15.664278 +111.0452 3.460381 +111.0815 14.430652 +113.0608 1.038595 +120.058 0.870959 +121.0659 11.592563 +122.0373 1.027349 +123.045 0.920846 +123.0816 6.11853 +125.0605 0.962563 +125.0972 1.30812 +133.0657 1.16288 +135.0815 8.587127 +137.0606 3.437311 +137.0969 1.484888 +141.0921 0.747731 +147.0815 1.152018 +149.0971 1.271401 +151.0766 1.056858 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01721199993198752 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0873 +# NumPeaks = 144 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +50.0151 2.53313 +51.0229 1.771914 +52.0182 0.599132 +52.0307 0.532679 +53.0386 5.814838 +54.0338 0.204585 +55.0178 0.424735 +62.0151 1.42546 +63.0228 1.385647 +64.0307 0.551487 +65.0386 5.249857 +66.01 0.148901 +66.0464 2.781751 +67.0416 0.160774 +74.0149 0.149776 +75.0229 1.472034 +76.0181 0.348022 +76.0307 6.436325 +77.0385 13.3833 +78.0338 2.377281 +78.0464 5.838824 +79.0178 0.16026 +79.0416 3.070076 +79.0542 0.483603 +80.0132 0.212377 +80.0495 0.345551 +81.0335 0.981734 +89.0258 0.701485 +89.0385 5.824305 +90.0339 1.006159 +90.0465 1.337535 +91.0417 0.760418 +91.0542 14.550204 +92.0256 0.182735 +92.0369 0.481598 +92.0494 0.768118 +93.0573 1.112758 +94.0413 0.573586 +95.0491 18.789263 +96.0444 3.741224 +102.0338 2.576017 +102.0463 0.667365 +103.0416 12.788397 +103.0542 1.282232 +104.0494 33.343279 +105.0447 13.328868 +105.0571 0.795229 +106.065 0.201453 +113.0384 0.323875 +114.0339 0.14264 +114.0464 0.534717 +115.0542 5.623093 +116.0495 4.655143 +116.062 0.515418 +117.0573 3.333796 +118.0525 0.414014 +120.0445 1.254049 +121.0395 0.655452 +125.0386 0.529307 +126.0465 1.474594 +127.0542 2.540683 +128.0494 0.786607 +128.062 5.705418 +129.0447 20.135768 +130.04 6.292767 +130.0526 3.354393 +130.0652 0.634525 +131.0605 1.016431 +132.0571 0.113806 +133.0395 0.106613 +134.06 0.124019 +135.0315 0.624754 +138.0464 0.371049 +139.0542 6.168015 +140.0495 9.59253 +140.0619 2.551452 +141.0574 1.138619 +141.0698 1.953713 +142.0652 0.176283 +143.0729 0.735604 +145.0648 2.468746 +146.0602 0.396766 +147.0554 0.3439 +150.0465 1.129522 +151.0542 7.163267 +152.0621 100 +153.0573 3.981763 +153.0699 47.33169 +154.0651 8.77791 +155.0603 7.993328 +155.0729 0.921877 +156.0808 0.712962 +157.0398 0.543541 +163.0542 19.579758 +164.0499 2.41858 +164.062 7.478177 +165.0577 1.510905 +165.0699 23.075128 +166.0651 6.981307 +166.0777 0.490223 +167.0729 11.783004 +168.057 2.900739 +168.0681 1.664593 +168.0807 1.671035 +169.0648 14.338571 +170.06 1.567284 +176.0623 0.415456 +177.0573 4.327488 +178.0651 17.859376 +179.0607 8.497234 +179.0729 24.044574 +180.0807 83.315544 +181.0758 1.003501 +182.06 0.941279 +183.068 1.276894 +183.0801 0.117303 +184.0755 0.107359 +185.0468 0.154033 +188.0494 0.508213 +189.0573 2.045332 +190.0651 65.920694 +191.0609 0.644446 +191.0729 12.081763 +192.0681 8.032401 +192.0808 2.877062 +193.0522 0.599262 +193.0762 1.275031 +193.0887 1.441804 +194.0601 1.317254 +194.0839 0.446595 +195.092 0.704002 +196.0517 0.518964 +196.0756 1.308705 +204.0555 0.330764 +205.0761 35.840661 +206.0839 23.718032 +207.0917 9.900801 +208.0758 0.200593 +211.0629 1.792195 +215.0596 0.134352 +216.0683 0.552147 +217.0762 0.195297 +221.0466 0.193136 +221.0709 0.378416 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03792800004021046 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0227 +# NumPeaks = 4 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +50.0036 0.476695 +56.9806 1.801788 +57.9758 100 +69.0208 4.49722 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03792800004021046 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0227 +# NumPeaks = 13 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +50.0036 0.356376 +52.0192 0.273126 +56.9805 1.374927 +57.9758 100 +60.9755 2.647921 +64.0193 0.399912 +65.0146 1.515878 +65.9987 0.599956 +67.0304 0.401824 +69.0208 29.227931 +70.9837 0.564674 +81.9759 0.337432 +105.0459 0.667042 + +# SampleName = Perfluorobutane sulfonic acid (PFBuS) +# InChI = InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) +# InChIKey = JGTNAGYHADQMCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0071279999929174664 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.943 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.9575 46.894466 +82.9609 4.259523 +84.9907 0.615058 +98.9559 23.017473 +118.9927 1.251683 +168.9896 1.810477 +218.9862 0.441302 +298.9434 100 + +# SampleName = Chlortetracycline +# InChI = InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31) +# InChIKey = DHPRQBPJLMKORJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017375999959767796 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.107 +# NumPeaks = 193 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000111011111010101010101011010110011010010001100010110100111111110111110111111111111000000000000000000000000000 +50.0036 1.740209 +55.0188 0.731633 +57.0346 0.928176 +59.0138 6.979586 +63.024 26.346926 +65.0033 11.433627 +65.0397 13.799075 +65.9985 12.654553 +67.0062 4.831099 +67.0189 2.194461 +68.0142 2.157445 +68.9982 15.660609 +69.0346 2.059613 +71.0139 0.713147 +75.024 3.072096 +77.0397 2.500296 +78.0349 0.58146 +79.019 2.617976 +79.0553 5.2165 +81.0346 5.595446 +83.0138 1.870491 +83.0502 6.667999 +84.009 12.829185 +86.0247 0.463824 +89.0397 8.806738 +90.0349 0.672969 +91.019 9.822998 +91.0553 1.005282 +93.0346 19.975454 +95.0138 5.795896 +95.0503 6.655177 +96.0091 8.432666 +96.9931 2.757874 +97.0293 1.492775 +103.019 0.605172 +103.0555 0.771109 +105.0345 10.81559 +107.0139 4.475557 +107.0502 12.409007 +108.0217 7.291613 +109.0295 19.84346 +111.0091 0.658523 +111.0452 10.473002 +115.0189 4.075974 +115.0555 0.478008 +117.0346 21.79637 +118.03 1.977764 +119.0139 8.975485 +119.0501 3.31795 +120.009 0.511028 +121.0295 9.338404 +121.0659 2.883765 +122.0248 0.811989 +122.0372 2.495159 +123.0452 20.590901 +124.004 0.702828 +124.98 18.083447 +125.9876 0.791176 +126.056 4.815643 +126.9956 82.2086 +129.0348 0.606884 +130.0425 0.615139 +131.0138 2.583243 +131.0502 2.632422 +132.0217 4.465458 +133.0295 25.449005 +134.0248 13.21419 +135.0088 17.765756 +135.0452 15.204468 +136.0161 0.904947 +136.0402 2.189982 +137.0244 3.925888 +138.0324 0.703882 +139.0149 12.591235 +141.0345 0.857876 +141.9826 3.176208 +143.0139 0.626732 +143.0501 3.481165 +145.0294 7.057703 +146.0372 0.856514 +147.0451 4.557494 +149.0242 3.947404 +149.0609 2.65609 +149.9959 0.467689 +150.0197 2.138827 +150.9956 30.356596 +153.0114 5.617796 +153.0176 0.49623 +154.9905 0.848171 +157.0294 0.727067 +158.0371 2.750717 +159.0089 2.815485 +159.045 2.185372 +160.0165 6.03108 +161.0245 7.003956 +162.0198 6.537322 +163.0037 3.167689 +163.0275 0.501543 +163.0397 0.811506 +166.9903 0.467864 +167.0503 4.638113 +169.0062 100 +170.0373 1.863114 +171.0452 6.709582 +173.0244 2.15582 +174.0322 0.531973 +175.04 1.93965 +176.0116 0.83917 +177.0114 2.087057 +177.0306 1.806733 +178.0425 0.439015 +178.9905 7.965899 +179.0501 0.841365 +179.9983 0.873815 +180.0581 3.357689 +181.0659 2.605857 +182.0373 5.625085 +183.0451 5.982383 +184.0525 0.888788 +185.0245 1.865134 +187.0401 2.399434 +190.0273 0.595643 +191.027 1.632936 +191.0499 2.388676 +191.9984 3.631997 +193.0061 2.772277 +193.0295 0.81076 +194.9854 74.267071 +195.0451 7.51718 +196.053 3.635553 +197.0009 0.596038 +197.0245 3.557964 +197.0608 2.896762 +198.0323 9.787299 +199.0399 0.69611 +199.0762 0.611231 +201.0113 2.047713 +203.0269 1.725938 +205.0063 4.54454 +206.014 10.6951 +207.0217 6.216864 +207.045 3.407527 +207.9933 1.494926 +209.0246 0.798245 +209.061 3.063753 +211.0403 7.552352 +212.048 3.955879 +215.0272 0.909953 +217.0059 0.772119 +217.0429 0.993163 +219.0223 2.992267 +219.045 3.877016 +220.0295 0.786258 +220.0528 0.833944 +221.0014 3.873503 +221.0608 0.961328 +222.0322 6.234867 +223.0403 3.866346 +224.0483 3.11447 +225.0561 1.527639 +226.0275 1.747849 +227.0351 0.95057 +229.0063 4.903683 +230.0135 0.840355 +231.0214 1.00155 +231.9935 0.489424 +235.0169 3.349039 +235.0402 5.820925 +236.0469 0.532456 +237.0557 3.45113 +238.0039 4.050023 +240.0429 5.963985 +243.0215 4.992469 +245.001 2.830634 +245.0376 1.926213 +247.0169 2.131669 +247.0399 1.824034 +248.0476 1.55864 +249.055 0.664143 +250.0267 0.806852 +253.0503 0.530129 +257.0369 2.076167 +258.0084 0.549493 +259.0167 1.693445 +260.0474 0.541502 +260.9952 0.507384 +261.0325 0.610968 +263.0344 2.125039 +269.0002 0.67477 +271.0166 6.206238 +272.9955 0.769396 +273.0326 0.442221 +283.0164 0.642452 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03478799999356852 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0728 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +194.061 0.784816 +195.0558 0.125777 +206.0617 0.132429 +222.0561 8.803979 +223.064 1.012517 +232.0633 0.106693 +236.0586 0.237147 +237.066 0.110224 +251.047 0.134998 +252.054 100 +253.0618 7.368404 +262.0616 0.101492 +278.0571 0.389694 +279.0636 0.11933 +280.0727 0.32726 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000066175155 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0674 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +50.0151 0.871627 +51.0228 0.580829 +53.0022 1.23534 +53.0386 0.882616 +53.9974 0.228267 +62.0151 0.596743 +63.0229 5.314971 +64.0307 0.649847 +65.0386 100 +66.0464 2.732164 +67.9893 0.273568 +68.0256 0.210777 +72.9839 0.548635 +74.015 0.446187 +75.0229 0.542843 +77.0385 1.273092 +79.0542 3.675432 +81.0335 0.115583 +89.0386 17.767715 +90.0465 26.230986 +91.0542 80.06064 +93.0574 0.249342 +94.0414 0.263165 +95.0492 3.048792 +98.9997 1.936261 +103.0542 3.394595 +105.0448 2.463359 +105.0699 3.42113 +106.0652 0.227994 +108.9839 0.572423 +109.0648 0.100683 +109.9918 0.106496 +115.0543 1.126665 +116.0496 0.827677 +117.0573 63.206002 +118.0651 12.10875 +121.0285 0.31576 +122.0362 0.250715 +130.0652 5.05369 +131.0731 1.334716 +132.0807 0.728537 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000066175155 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0674 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +50.0151 0.157319 +51.0229 0.156713 +53.0022 0.17073 +53.0386 0.181642 +62.0151 0.137446 +63.0229 0.908483 +65.0386 32.473893 +66.0464 0.434417 +77.0386 0.265099 +79.0542 2.0225 +89.0386 1.390224 +90.0465 4.532866 +91.0542 100 +95.0492 0.606539 +98.9996 1.189545 +103.0542 1.715813 +105.0446 0.431393 +105.0699 6.410918 +106.0414 0.156806 +107.0492 0.159525 +108.9839 0.279928 +109.0649 0.893154 +114.9946 0.120961 +115.0542 1.40575 +116.0496 0.28129 +117.0573 67.224582 +118.0651 10.501997 +119.0603 0.999243 +126.0103 0.135301 +130.0652 2.264051 +131.073 2.098253 +132.0808 7.662928 +133.0762 0.224847 +134.0599 0.138801 +136.9789 0.199693 +142.9896 0.174866 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01721199993198752 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0873 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +78.0463 0.160148 +79.0416 0.218422 +80.0256 0.164383 +80.0494 0.571176 +91.0542 4.413045 +93.0573 0.715392 +103.0416 0.533153 +104.0494 1.773551 +105.0335 0.627165 +105.0448 0.278503 +105.0573 1.869012 +106.0526 0.145332 +106.0651 0.211712 +108.0443 0.124854 +116.0494 0.474764 +118.0526 0.456309 +118.065 0.178556 +129.0447 0.357497 +130.0526 4.516061 +131.0604 0.139549 +133.0395 0.191546 +133.0522 1.047608 +144.0446 0.184 +146.0472 0.246837 +148.0632 0.122606 +151.05 0.385067 +152.062 0.60964 +153.0699 0.13734 +156.0807 0.18409 +157.0393 0.107184 +158.0475 2.21285 +159.0553 0.295836 +162.042 0.386844 +164.062 0.546314 +165.0421 0.197151 +165.0698 0.586607 +166.0777 0.179181 +167.0727 0.386535 +167.0853 0.250886 +168.057 0.196514 +168.0684 0.448836 +168.0807 0.612401 +176.0455 3.278223 +177.0295 0.250852 +178.0651 0.133419 +179.0729 3.204909 +180.0807 41.758584 +181.0762 0.107074 +181.0885 0.752042 +183.0917 0.158009 +187.0377 0.971368 +190.065 1.916181 +191.0729 2.378213 +192.0806 2.087256 +193.076 0.519846 +193.0886 1.338844 +194.0839 1.070731 +194.0964 1.419897 +195.0679 0.502118 +195.0917 1.280566 +196.0757 2.784777 +196.0994 0.475607 +204.0404 0.186068 +205.0759 0.179964 +206.0605 0.257753 +206.0839 1.136575 +207.0917 40.734152 +208.0996 13.185373 +209.0837 0.208999 +210.0794 0.14054 +211.0867 0.658381 +217.0762 0.377612 +218.0839 0.498111 +219.0676 0.21471 +222.0792 0.149441 +223.0631 0.276591 +223.0866 2.343334 +224.0943 0.347383 +225.0658 0.211246 +235.0866 10.411935 +236.0944 100 +237.0659 0.427067 +237.0898 0.193968 +239.0811 0.722686 +240.0893 1.80671 +251.0814 2.403235 +252.0768 0.283369 +253.0843 0.332273 +254.0924 0.778026 +268.0843 36.642191 +270.0885 0.176939 +282.0872 5.531205 + +# SampleName = Doxepine +# InChI = InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- +# InChIKey = ODQWQRRAPPTVAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1696 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110001000101110110100010010000000000011000001101111011011110111111000000000000000000000000000 +50.015 0.260242 +51.0228 0.47518 +53.0386 3.147708 +55.0179 1.656629 +55.0542 0.293247 +56.0495 0.817904 +57.0573 0.136313 +58.0651 25.241413 +63.0228 0.325146 +65.0386 1.386838 +68.0494 0.339794 +69.0335 0.32832 +69.0573 0.103863 +70.0651 11.315829 +71.073 0.784722 +72.0807 1.229357 +77.0385 7.479483 +79.0542 34.693745 +81.0335 0.939702 +82.0651 2.141295 +84.0808 30.136356 +85.0886 2.109755 +91.0542 37.661609 +94.0412 0.145165 +95.0491 9.978176 +103.0542 2.340074 +104.0621 0.558318 +105.0335 0.58455 +105.0447 5.8924 +105.0699 2.167096 +107.0491 100 +109.0647 0.11806 +115.0542 36.293101 +116.0621 0.663545 +117.0699 25.792519 +119.0492 2.05908 +127.0541 0.323704 +128.062 7.892427 +129.0699 15.562471 +131.0492 8.390412 +133.0649 0.276552 +139.0542 0.118003 +141.0699 24.736744 +142.0777 7.856204 +143.0855 0.441677 +144.057 0.473102 +144.0812 0.104931 +145.0648 0.789972 +152.062 3.753112 +153.0698 1.068249 +155.0603 1.416895 +155.0859 0.122626 +157.0649 1.125024 +158.0965 0.552251 +165.0699 19.317388 +166.0777 11.593697 +167.0855 13.488864 +168.057 0.382455 +169.0649 0.119279 +170.0962 0.479658 +172.112 0.423555 +173.1199 0.135256 +176.0617 0.651335 +177.0699 1.888336 +178.0777 19.59073 +179.0855 12.351708 +181.0646 1.060671 +181.1011 1.020911 +189.0697 1.567107 +190.0777 2.21692 +191.0855 10.840389 +192.0933 11.256145 +193.065 0.691264 +193.1014 0.304708 +194.0727 17.315977 +195.0805 1.494075 +200.0616 0.127979 +201.0697 0.452035 +202.0777 32.069379 +203.0855 4.089792 +204.0934 0.321702 +205.0649 2.913697 +205.1017 0.606017 +206.0728 0.445497 +207.0805 6.753072 +207.117 0.556938 +208.0881 0.125084 +215.0856 7.226956 +216.0934 2.571476 +217.1013 1.96996 +218.0729 0.952024 +219.0805 14.06845 +220.0883 17.137742 +229.0761 0.623667 +233.096 0.360785 +234.104 0.293336 +235.1115 0.166699 + +# SampleName = Diphenyl-phthalate +# InChI = InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H +# InChIKey = DWNAQMUDCDVSLT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0965 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000100010011110001010100101001111000000000000000000000000000 +50.0151 2.963602 +51.0229 7.208938 +53.0386 33.578132 +55.0178 2.323576 +65.0022 0.117308 +67.0542 0.155011 +68.9971 0.19884 +77.0385 63.639704 +81.0335 3.944621 +81.0699 0.379274 +93.0699 0.111669 +94.0413 2.090868 +95.0491 100 +105.0335 11.24367 +105.0447 74.295919 +106.0418 0.776372 +109.0648 0.369832 +115.0542 1.068439 +119.0129 0.404295 +121.0285 0.377167 +127.0543 0.435338 +141.0698 12.678549 +145.0645 0.184542 +151.0542 1.63548 +152.062 12.111582 +153.0699 26.17673 +155.0493 0.209108 +155.0604 0.391288 +168.0569 0.204655 +169.0647 8.802605 +179.0494 0.906348 +179.0606 0.730044 +181.0648 2.005993 +183.044 3.70363 +197.0597 16.388728 +207.0441 1.134596 +225.0546 44.179859 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0036 11.63451 +51.0239 3.085943 +53.0032 3.740121 +55.0189 1.133258 +63.0239 4.788498 +64.0193 1.718809 +65.0033 14.857298 +65.0397 5.308869 +65.9986 100 +67.0189 3.169511 +68.0142 2.764559 +68.9982 19.798156 +79.019 1.754847 +89.0395 5.609977 +91.0553 0.835106 +93.0345 3.113854 +95.0138 4.287911 +96.0091 0.820247 +101.0395 2.837455 +102.0472 0.674947 +108.0216 1.07637 +113.0397 1.669473 +115.0554 3.095547 +117.0348 5.964115 +119.0502 4.01455 +120.0091 2.678774 +123.0089 0.715172 +130.0425 6.64013 +137.0397 10.551492 +139.0554 1.513091 +141.0345 1.351701 +143.0501 3.376625 +147.0458 0.966861 +154.0424 11.394314 +155.0502 1.509479 +158.0374 1.708219 +159.0453 0.725433 +165.0346 4.998321 +167.0497 1.261401 +182.0372 10.463327 +183.0452 7.304651 +211.0402 3.100391 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380799995511552 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +69.0699 0.217152 +70.0651 0.29569 +82.065 0.303679 +83.0729 0.207833 +84.0809 0.146401 +97.0284 0.119665 +124.1125 0.134582 +126.1277 100 +172.1334 0.230405 +359.2176 0.16687 + +# SampleName = Flunitrazepam +# InChI = InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 +# InChIKey = PPTYJKAXVCCBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 223 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000010000011000000110001001110000101000011110000111001010011100011011110110100101111111000111110101001111011111111000000000000000000000000000 +50.0151 0.196592 +51.0228 0.422225 +52.0182 0.162658 +53.0385 0.791541 +54.0338 0.20128 +58.0287 3.560521 +63.0229 0.658268 +64.0307 0.115052 +65.0385 1.989286 +66.0464 1.408805 +67.0416 0.21825 +68.0494 0.185095 +77.0385 0.931534 +78.0337 0.567162 +78.0464 2.480983 +79.0416 0.109827 +80.0494 1.851925 +83.0291 0.574817 +88.0307 0.107667 +89.0385 12.69543 +90.0464 16.497419 +91.0416 1.161015 +91.0542 10.945192 +92.0494 1.018479 +92.062 0.404033 +93.0574 0.865391 +94.0413 0.123405 +94.0651 0.245991 +95.0491 1.13593 +96.0443 1.094107 +102.0338 0.511528 +103.0416 0.672793 +103.0541 0.105276 +104.0494 12.520621 +105.0334 0.236835 +105.0447 1.203652 +105.0573 0.62934 +106.0651 2.471815 +107.0291 0.705722 +107.0728 1.629652 +108.0369 0.236995 +109.0448 5.680013 +110.06 0.188003 +113.0397 0.125272 +114.034 0.108841 +115.0416 0.862705 +116.0495 8.883524 +117.0572 7.154857 +118.0651 38.678284 +119.0729 16.206406 +120.0442 0.205127 +120.0681 0.239214 +121.0447 0.115727 +122.04 4.150696 +123.024 2.421893 +123.0352 0.507076 +128.0493 0.232876 +129.0446 2.900971 +130.04 1.153189 +130.0649 0.146037 +131.0605 0.834135 +132.0443 1.399157 +133.0447 1.165361 +133.0523 0.488416 +134.04 3.700653 +134.06 2.576884 +135.0478 0.403346 +136.0558 0.833352 +139.0542 0.618003 +140.0496 0.166057 +140.062 0.221133 +142.0526 0.74674 +143.0604 9.15034 +144.0556 0.551332 +144.0681 1.596728 +145.0522 0.531233 +145.076 1.642477 +146.0527 0.715673 +146.0598 0.970794 +147.0551 0.18085 +147.0679 1.505361 +148.0394 0.138999 +148.0555 0.474975 +150.0464 0.398053 +150.0543 0.303297 +151.0542 2.428827 +151.0627 1.171716 +152.0621 1.441881 +153.0698 0.582418 +154.0651 0.490625 +155.0603 0.17532 +157.0392 0.136437 +157.0448 0.525446 +158.0401 0.508758 +158.0527 0.571138 +159.0603 0.993896 +161.0636 0.642473 +161.0707 0.424202 +163.0541 2.195338 +164.0497 0.573069 +164.062 3.784252 +165.0699 30.361649 +166.0652 2.25984 +166.0774 1.3034 +167.0727 1.052867 +168.0569 1.206676 +169.0445 0.218962 +169.0647 2.97483 +170.0526 47.27 +171.048 0.514058 +171.0604 6.220077 +172.0558 1.391801 +173.0512 0.564703 +173.0638 0.379364 +173.0707 0.170922 +174.0588 5.128902 +174.0713 0.689455 +175.0541 0.781345 +176.0494 0.131312 +176.0626 0.175481 +177.0572 3.009325 +177.0693 1.034177 +178.0651 6.953941 +179.0602 3.041594 +179.0727 2.0104 +180.0807 3.871644 +181.0443 0.94477 +181.0887 0.241895 +182.0526 3.228208 +183.0605 100 +184.056 2.032656 +184.0683 6.24418 +185.0635 7.167888 +185.0761 3.486199 +186.0473 1.152065 +186.0589 0.610601 +186.0712 2.203938 +187.0554 0.5865 +190.0651 15.789617 +191.0729 9.350308 +192.0807 16.966237 +193.0649 0.720953 +193.076 1.59261 +193.0886 2.894425 +194.0525 1.076697 +194.0603 0.799434 +194.0965 1.841746 +195.0477 0.451542 +195.0606 4.678451 +196.0556 6.671841 +196.0682 3.298366 +196.0759 1.36115 +197.0635 21.095672 +198.0713 63.973044 +199.0553 1.667098 +199.0665 1.006143 +199.0792 1.28506 +200.0508 0.112266 +200.0634 0.162662 +200.0746 0.485566 +200.0871 1.202462 +201.0574 1.390211 +201.0714 0.217019 +201.0821 0.198607 +202.0651 7.474495 +203.0605 1.519115 +203.0729 1.051536 +204.0557 0.605801 +204.0683 2.507513 +204.0808 6.615444 +205.0761 31.321076 +206.0839 5.556519 +208.0557 8.401093 +208.0758 0.742968 +209.0635 6.208084 +210.0714 30.113152 +211.0673 2.289182 +211.0792 37.002216 +212.0746 7.287902 +212.087 33.45361 +213.0583 0.222127 +213.0822 2.496524 +213.0944 0.499986 +214.0425 0.42986 +214.0661 0.976191 +216.0684 0.135087 +217.0761 0.766416 +218.0839 5.198928 +219.0917 24.91281 +220.0554 0.438108 +220.0758 3.801085 +220.0994 2.00066 +221.0632 1.620657 +221.1073 9.007439 +222.0713 56.065457 +223.0667 33.536141 +223.0787 2.872249 +224.0744 27.318144 +225.0822 10.935812 +226.0665 0.521715 +226.09 0.203409 +227.0978 4.57394 +228.0819 0.690219 +229.0532 0.580106 +233.0714 0.198235 +234.0789 0.227342 +235.0866 0.178162 +236.0746 0.193496 +237.0822 10.978214 +238.0661 2.728748 +238.09 6.329796 +239.0979 60.683375 +240.0822 0.474076 +240.1056 1.054074 +243.0688 0.442295 +247.0868 0.147931 +252.0696 0.801799 +253.0778 0.147604 +256.0643 2.253295 +267.0926 0.880967 +268.1006 1.406062 +272.0957 0.230632 +300.0901 0.628762 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01721199993198752 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0873 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +53.0385 0.201369 +65.0386 0.222119 +66.0463 0.229397 +77.0382 0.321096 +78.0338 0.161303 +78.0464 0.900487 +79.0416 0.820187 +80.0255 0.358592 +80.0494 0.545525 +89.0386 0.147323 +90.0464 0.197252 +91.0542 6.311831 +93.0573 1.073852 +95.0491 0.236093 +103.0416 3.285423 +104.0494 8.59907 +105.0335 0.641601 +105.0448 0.591556 +105.0573 3.566407 +106.0524 0.21011 +106.0652 0.414299 +115.0542 0.156661 +116.0494 1.36562 +117.0573 0.356337 +118.0525 0.740156 +118.065 0.314606 +128.062 0.173789 +129.0447 2.264934 +130.0526 8.898308 +131.0365 0.257895 +131.0604 0.67523 +133.0397 0.439108 +133.0522 1.177683 +137.0472 0.225075 +140.062 0.186315 +141.0698 0.171608 +143.0731 0.20214 +144.0445 0.183045 +146.0474 0.208408 +152.062 3.518585 +153.0699 2.046889 +154.0651 0.277066 +154.0778 0.164688 +156.0808 0.588635 +157.0397 0.524443 +158.0474 1.016931 +159.0551 0.546498 +162.0425 0.926129 +163.054 0.161519 +164.062 1.978106 +165.0421 0.247013 +165.0699 2.841337 +166.0652 0.427822 +166.0777 0.565063 +167.073 1.754334 +167.0854 1.20366 +168.0573 0.610357 +168.0684 1.860651 +168.0807 2.294195 +175.0503 0.19557 +176.0454 0.882843 +178.0652 1.204014 +179.073 6.676329 +180.0807 100 +181.0651 0.148026 +181.0759 0.254525 +181.0886 0.928302 +182.0837 0.201738 +185.046 0.27198 +187.0376 0.301915 +190.0651 14.991473 +191.0729 6.216298 +192.0682 0.628548 +192.0807 5.089186 +193.076 1.727504 +193.0886 2.407985 +194.0601 0.21562 +194.0839 1.773137 +194.0964 2.608417 +195.0677 0.295241 +195.0917 2.479509 +196.0756 2.230035 +205.076 0.975339 +206.0605 0.647638 +206.0839 8.862751 +207.0917 89.098907 +208.0995 10.055014 +211.0868 0.292208 +217.0763 1.021362 +218.0837 0.313401 +219.068 0.234565 +219.0921 0.165506 +221.0708 0.35181 +223.0627 0.259353 +223.0866 2.395 +234.0786 0.325896 +235.0866 10.130611 +236.0944 29.794396 +238.0734 0.159551 +239.0809 0.318813 +240.0892 1.525742 +251.0816 0.626889 +252.0767 0.200215 +268.0842 11.377643 +282.0869 0.219221 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +50.0152 5.937559 +51.023 23.137016 +53.0387 28.240821 +55.0179 1.928125 +59.9665 1.509701 +62.0185 7.176921 +62.9995 1.252785 +65.0386 0.30081 +67.0543 2.151513 +68.9972 0.258021 +75.0229 2.656453 +76.0181 0.303295 +77.0386 42.022282 +78.0339 1.388626 +78.0465 0.206781 +78.9944 60.146649 +81.0336 3.225981 +81.0699 0.328188 +92.0257 1.188675 +92.0496 0.420614 +93.0101 3.777061 +94.0414 1.290032 +95.0493 100 +96.0445 1.895499 +97.005 0.959524 +99.0439 0.198367 +102.034 5.730372 +104.0495 19.462435 +105.0336 24.002033 +105.0449 64.374703 +106.0418 0.261593 +109.0108 2.57511 +109.0649 0.377586 +120.0446 2.868961 +121.0109 0.208457 +124.9823 5.456959 +127.0153 0.22291 +130.0401 15.906793 +132.0445 4.148553 +135.044 0.766422 +135.9979 0.746262 +137.0058 4.282682 +142.9928 56.955208 +150.0551 0.299558 +151.9928 9.129625 +157.0086 1.038952 +167.0162 2.572128 +167.97 3.029934 + +# SampleName = Droperidol +# InChI = InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) +# InChIKey = RMEDXOLNCUSCGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018835999981092755 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.1769 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000000000000010010000000001110110010111000100001011110001110011110001101110011111001110011100111101101011111111011111000000000000000000000000000 +50.0151 1.964563 +51.0229 1.263372 +53.0022 3.662254 +53.0386 0.214561 +55.0178 0.182916 +57.0135 0.238074 +59.0291 0.177231 +63.0229 0.213059 +65.0386 1.38275 +69.0135 1.498009 +69.0334 0.139627 +71.0291 7.038038 +73.0084 0.367003 +74.0151 15.771666 +75.0229 98.308246 +77.0386 0.167279 +79.0178 2.289933 +80.0494 0.346856 +83.0291 0.991696 +89.0386 0.196127 +91.0542 0.192595 +92.0495 0.204845 +93.0335 1.254866 +95.0291 21.958071 +99.0241 1.163462 +103.0543 0.174467 +105.0449 0.244338 +109.0449 1.184259 +111.0442 0.610513 +112.0319 0.291417 +113.0397 38.152254 +115.0543 0.188416 +123.0242 14.032928 +123.0353 100 +124.0324 0.663177 +129.0446 0.255587 +130.0652 0.268335 +146.0526 0.730325 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014051999983166752 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0528 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +50.0035 0.237721 +56.9804 0.526383 +57.9757 0.491728 +61.9706 14.604655 +63.0115 0.536365 +63.9625 12.520572 +64.0193 0.873324 +65.0033 0.240755 +65.0271 0.598914 +65.9986 1.209915 +66.0111 0.34125 +68.0142 0.27981 +68.9983 0.112961 +76.0192 0.258824 +77.0033 0.518195 +77.9655 100 +78.9734 52.456324 +79.9812 16.67052 +80.9653 0.559569 +81.9757 0.285584 +88.0193 3.818019 +89.0271 9.093315 +90.0349 3.616914 +91.0302 3.612016 +92.0142 2.35654 +93.022 0.330274 +93.9604 4.114226 +98.9313 0.464862 +103.0302 0.907664 +103.9903 0.120962 +104.0143 0.142377 +105.022 13.740831 +106.0061 1.517338 +107.9913 1.954156 +108.9851 0.57904 +113.9422 0.303413 +115.0302 6.716476 +116.0506 3.496766 +117.0457 0.289505 +119.0249 0.249825 +120.0091 1.14511 +120.0329 3.628601 +120.993 0.910821 +122.0248 0.279748 +123.9959 1.805272 +125.0037 3.546765 +126.0116 1.430426 +130.0662 2.479577 +131.0251 9.570323 +132.0329 2.137026 +132.0818 0.808017 +133.0408 0.105633 +135.9959 0.284245 +140.9987 1.006492 +141.9826 0.658333 +148.0279 0.828589 +151.0069 6.71981 +151.991 0.248402 +152.989 0.433799 +153.997 0.968721 +157.0409 0.119622 +167.0019 0.100903 +171.056 0.111467 +178.9921 6.08074 +188.9657 24.636871 +189.9739 0.61341 +204.9607 0.883704 +214.9688 3.213275 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013748000014857098 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.07 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +50.0035 4.548345 +63.024 1.122973 +64.0193 3.616661 +65.0145 1.011186 +66.0349 1.984685 +68.9959 2.181381 +73.0084 0.560032 +74.0037 2.950844 +76.0193 0.907097 +87.0112 0.308935 +87.0239 1.859403 +88.0193 1.667891 +89.0144 0.270449 +90.0349 1.627737 +91.0303 3.157472 +93.0458 3.566438 +97.0083 2.068319 +98.0036 0.586634 +107.0301 0.467877 +112.0192 1.077257 +113.027 1.550333 +114.0349 36.197061 +115.03 1.833792 +117.0458 1.059485 +132.0257 1.255619 +134.0411 2.296856 +137.027 0.255697 +138.0349 10.73668 +139.0302 5.650804 +140.0505 1.61005 +141.0458 7.755511 +142.0531 0.244006 +162.035 6.178701 +163.0303 6.688389 +163.0424 2.379498 +164.0381 1.496241 +164.0506 10.826571 +165.0458 28.236959 +166.0535 3.006761 +169.0407 0.232033 +174.0349 4.830788 +175.0304 2.238062 +176.0381 0.297304 +182.041 0.954829 +183.0363 1.019067 +184.0568 1.833914 +187.0299 1.866965 +188.0381 2.255909 +189.0458 100 +190.0537 8.834518 +191.0615 12.543396 +193.0408 0.430888 +194.041 0.481152 +195.0365 0.512167 +209.0521 27.368057 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013748000014857098 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.07 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +50.0035 36.368505 +63.0114 1.525341 +63.0239 4.327496 +64.0193 28.887745 +65.0144 8.135042 +66.0349 6.623986 +68.9958 5.590066 +73.0085 7.661701 +74.0037 26.607956 +86.0162 1.364831 +87.0114 5.981419 +87.024 6.919148 +88.0192 15.912133 +89.0146 2.45434 +90.0349 4.911129 +91.0301 6.863125 +93.0458 11.496884 +97.0083 9.790511 +98.0035 10.13813 +112.0194 10.694989 +113.0272 2.403131 +114.0349 61.103118 +115.03 5.485001 +132.0253 7.265749 +134.0409 1.432961 +136.0192 4.447342 +137.0271 1.101407 +138.0349 50.838097 +139.0301 32.877619 +140.0507 1.286779 +141.0456 9.212738 +161.0273 1.543778 +162.0351 32.817092 +163.0303 28.330084 +164.0378 2.165551 +164.0505 4.89298 +165.0458 39.589933 +174.0345 2.253629 +175.0303 1.583596 +183.0366 1.708592 +187.0301 21.725176 +188.0379 6.076122 +189.0458 100 +190.0528 1.373896 +191.0612 1.91712 +209.052 6.745762 + +# SampleName = Flunitrazepam +# InChI = InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 +# InChIKey = PPTYJKAXVCCBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 135 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000010000011000000110001001110000101000011110000111001010011100011011110110100101111111000111110101001111011111111000000000000000000000000000 +53.0385 0.190727 +58.0287 1.508657 +65.0386 0.355949 +80.0493 0.672759 +89.0386 0.10646 +90.0465 0.798575 +91.0542 0.266173 +92.0496 0.457597 +93.0573 0.236808 +94.0651 0.995809 +104.0494 0.806425 +105.0572 0.184901 +106.0651 0.299456 +107.0729 2.05387 +109.0448 2.216997 +117.0572 1.494611 +118.0651 3.773223 +119.073 12.651365 +120.0444 0.238248 +120.0682 0.440258 +122.0399 0.469314 +123.024 2.633312 +131.0604 0.625435 +132.0444 0.442973 +133.0519 0.365172 +134.04 0.585462 +134.0599 0.149246 +135.0679 0.172889 +143.0604 1.759908 +144.0683 1.167881 +145.0522 0.813834 +145.076 1.044791 +146.0601 0.265788 +147.0678 5.014639 +148.0395 0.369976 +150.0185 0.216733 +151.0628 1.093261 +162.0351 0.218919 +164.0619 0.405616 +165.0652 1.895764 +166.0777 0.194966 +170.0526 2.403164 +172.0629 0.432523 +173.0712 0.215801 +174.0591 0.252891 +176.058 0.166612 +179.0576 1.75948 +179.0727 0.368698 +180.0809 0.34389 +182.0525 0.559572 +182.0964 0.254567 +183.0605 7.583826 +184.0682 1.396494 +185.0636 0.526475 +185.076 0.387377 +186.0711 0.383076 +190.062 0.525299 +191.0452 0.548178 +191.0727 0.655565 +192.0808 1.138775 +193.0607 0.641822 +193.0754 0.132908 +193.0887 1.08967 +194.0965 0.2215 +196.0559 0.182239 +197.0636 12.302653 +198.0714 7.202223 +199.0553 0.774926 +199.0792 1.990936 +200.0632 0.197936 +200.087 0.660261 +201.0535 0.226571 +204.0811 0.389016 +205.0762 7.070695 +206.0837 0.341577 +208.0556 0.483322 +208.0995 0.106107 +209.0639 0.585143 +209.1073 0.452955 +210.0714 9.812738 +211.0793 24.95329 +212.0871 12.903874 +213.0588 0.153458 +213.0823 2.66708 +213.0947 1.580078 +214.0663 1.21598 +218.0842 0.109553 +219.0917 6.585183 +220.0995 2.473195 +221.1074 9.760792 +222.0714 4.737936 +223.0666 0.902821 +223.0793 0.658456 +224.0745 2.555789 +224.0869 0.807436 +225.0823 8.808837 +226.0663 0.419974 +226.0898 0.493159 +227.0744 0.690268 +227.0979 6.684459 +228.082 2.550839 +228.1056 0.884282 +235.0871 0.336966 +237.0824 0.811747 +237.1024 0.183247 +238.0666 0.636202 +238.0902 2.211295 +239.0979 87.507771 +240.0693 1.2949 +240.1057 19.191042 +241.0771 0.545415 +241.0898 0.210038 +243.0692 1.372979 +243.0923 0.866034 +245.0727 0.122122 +245.0848 0.388499 +246.0564 0.104645 +247.0865 0.217438 +249.1026 0.480341 +253.0771 0.406625 +255.0928 1.301007 +256.0638 0.41292 +256.1008 0.59712 +257.0721 1.69934 +267.0929 6.262867 +268.1006 100 +270.0673 1.827401 +270.0802 0.668078 +271.0873 0.84951 +272.0955 4.306472 +283.0876 1.401289 +284.0958 0.104423 +286.0987 2.273099 +300.0905 38.425231 +314.0936 5.998066 + +# SampleName = Norephedrine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 +# InChIKey = DLNKOYKMWOXYQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0495 0.932812 +57.0335 0.264777 +91.054 0.310569 +93.0699 0.156137 +115.0541 0.462216 +117.0699 11.716849 +119.0729 0.132014 +134.0964 100 +135.0804 0.904371 +152.1071 2.109762 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014051999983166752 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0528 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +50.0035 0.94285 +56.9804 1.157017 +57.9757 0.326988 +61.9706 33.161151 +63.0114 1.470752 +63.9625 47.697588 +65.9986 0.389631 +68.0142 0.106724 +76.0192 0.116871 +77.9655 100 +78.9733 49.879427 +79.9812 4.338939 +80.9651 0.587319 +81.9757 0.459311 +88.0192 9.733868 +89.0271 0.991548 +90.0349 1.333526 +91.0301 1.186157 +92.0142 0.255132 +93.9604 4.694857 +103.03 0.108611 +105.0221 0.65744 +107.9913 0.233294 +108.9851 0.304614 +115.0302 4.179778 +116.0506 3.031357 +119.0251 0.270079 +123.996 0.499724 +129.0583 0.283436 +130.0663 0.945409 +131.0251 0.593593 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +51.0227 0.109113 +53.0021 0.479371 +53.9974 0.143923 +55.0179 0.77992 +63.0227 0.262872 +65.0385 100 +67.9893 0.139576 +68.997 0.462846 +79.0178 0.298711 +80.0256 1.624944 +93.0335 22.55241 +98.0361 0.826562 +111.044 15.620049 +121.0284 89.056561 +121.0396 53.147261 +122.0366 0.339901 +149.0233 94.56809 +167.0337 0.251912 + +# SampleName = Norephedrine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 +# InChIKey = DLNKOYKMWOXYQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0495 4.348505 +57.0335 0.775089 +79.0543 0.13826 +91.0542 1.08972 +93.07 0.764654 +106.0652 0.351997 +115.0543 4.536163 +117.0699 48.031516 +119.0729 0.976427 +134.0964 100 +135.0804 0.704973 +152.1072 0.236491 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026996000030976575 +# MSLevel = MS2 +# IonizedPrecursorMass = 470.0339 +# NumPeaks = 52 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +53.0385 0.289289 +54.0338 0.136739 +56.0494 0.211312 +58.9949 0.256406 +68.0495 0.163268 +69.0447 0.690165 +70.0651 0.911873 +72.0444 1.304582 +85.0107 0.176088 +87.0263 4.766694 +96.0444 0.279683 +98.0601 0.629208 +99.0441 0.237746 +100.0393 1.668882 +108.9839 0.199004 +114.0372 100 +115.021 0.137991 +126.0371 0.41908 +128.0529 0.516449 +142.0322 4.804662 +144.0478 0.148429 +144.9606 0.176941 +156.9599 0.12763 +160.0427 78.239667 +170.9765 0.2506 +171.9714 0.596138 +183.9715 2.026718 +185.9873 1.858751 +189.0217 0.198387 +190.029 0.482055 +195.9717 10.956566 +197.9872 53.223118 +203.0371 0.218592 +209.9872 2.555958 +211.9666 49.647027 +212.9985 0.196869 +213.9822 5.980534 +222.9824 0.388042 +224.9982 3.052685 +227.9978 0.242117 +231.032 0.195207 +237.9821 1.918035 +239.9978 15.760167 +240.9933 0.441917 +253.9769 0.679641 +255.9927 12.272767 +264.993 1.358101 +267.0087 2.328678 +268.988 1.732843 +283.0037 0.153584 +292.988 0.248819 +310.9985 3.129012 + +# SampleName = Danofloxacin +# InChI = InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) +# InChIKey = QMLVECGLEOSESV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04572000000280241 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.1561 +# NumPeaks = 273 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110010111010001001111110001011001100110101111001111000111111100111111101011111111111111000000000000000000000000000 +50.015 0.218729 +51.023 0.601367 +53.0022 12.722898 +53.0386 1.671464 +53.9975 0.174993 +54.0339 1.411557 +55.0417 0.746919 +55.0543 4.277404 +56.0495 1.250256 +57.0135 0.169526 +57.0573 0.663761 +58.0652 0.130881 +60.0245 0.118217 +63.0229 0.415866 +65.0386 4.57415 +66.0464 0.731621 +67.0417 36.070481 +68.0495 3.434813 +69.0573 0.145376 +69.0699 0.114957 +70.0651 7.361353 +74.0964 0.423114 +75.0229 1.238119 +76.0182 0.166316 +77.0385 0.38976 +78.0339 0.630633 +79.0416 0.374688 +79.0542 0.584841 +80.0495 14.83488 +81.0573 4.830245 +82.0651 100 +83.0291 0.846052 +83.0729 2.050365 +84.037 0.444856 +84.0808 2.65582 +87.0229 0.166116 +88.0183 0.137728 +89.0386 1.119024 +90.0465 0.428029 +91.0543 0.247393 +93.0135 0.17058 +93.0573 0.423465 +94.0652 4.353992 +95.0292 0.168849 +95.0492 1.656994 +95.0604 0.168172 +96.037 0.544892 +96.0444 1.525787 +96.0808 1.642725 +97.0449 0.209601 +99.0229 0.740198 +100.0182 0.12253 +102.034 0.115659 +102.0465 0.136273 +103.0417 0.138104 +103.0543 0.452931 +104.0496 0.210177 +105.0136 0.178329 +105.0448 1.021697 +107.0292 3.115121 +108.0245 0.425772 +108.037 0.869675 +108.0445 0.242277 +109.0323 0.194704 +109.0448 0.593944 +110.0403 0.126994 +112.0183 0.424543 +113.0386 1.207499 +114.034 1.364937 +114.0465 0.20456 +115.0417 1.004293 +115.0543 2.717386 +116.0495 1.118748 +117.0572 0.747646 +118.0214 0.170128 +118.0287 0.411503 +119.0493 0.526108 +120.0246 0.565305 +120.037 1.535542 +121.0323 0.206591 +121.0449 0.374036 +122.0401 1.59618 +123.0354 0.425772 +123.0478 0.779344 +125.0387 1.477361 +126.0341 0.837299 +126.0464 1.064304 +127.0417 0.704512 +127.0543 1.399269 +128.0495 1.949603 +128.062 0.808736 +129.0447 2.069399 +129.0574 0.173539 +130.0653 0.482473 +131.0291 0.127044 +132.0245 4.30489 +132.0372 0.464567 +132.0445 0.49135 +132.057 0.472667 +133.0323 1.37379 +133.0449 9.336711 +134.0402 3.074319 +134.06 0.608765 +135.0479 3.231357 +136.0559 0.642996 +139.0292 1.596331 +139.0545 0.583562 +140.0495 6.982327 +141.0447 0.472768 +141.0574 2.090665 +142.0289 0.497294 +142.0525 0.500805 +142.0651 0.475326 +143.0605 0.653178 +144.0446 0.847882 +145.0323 0.64089 +145.0449 1.405112 +145.065 0.550158 +146.0402 2.461617 +146.0527 4.991897 +146.0599 0.819344 +147.0354 0.744135 +147.048 1.708554 +147.0603 0.229312 +148.0558 2.869709 +149.0512 0.597831 +149.0637 0.125615 +150.0351 2.783617 +150.047 0.153853 +151.0426 1.123563 +152.0498 4.408461 +152.0623 0.441621 +153.0449 1.321427 +153.0574 0.752937 +154.0401 1.395006 +154.0652 4.557373 +155.0604 3.368783 +155.0732 0.189513 +156.0679 0.1207 +156.0809 0.172937 +157.0396 1.567441 +157.0452 0.730869 +157.0523 0.512641 +158.0402 2.290185 +158.0599 0.961209 +159.0482 3.971053 +159.0553 0.635874 +159.0608 0.492178 +160.0434 0.771896 +160.0557 3.821715 +161.0273 0.976757 +161.0513 2.027946 +161.0637 1.073984 +162.0352 1.026462 +162.0463 0.542961 +162.0589 0.871556 +163.0424 0.17083 +163.0555 0.942626 +163.0665 0.212811 +164.0504 1.974354 +165.0451 0.59121 +165.0699 1.590789 +166.0527 1.462515 +166.0652 0.96783 +167.0241 0.779971 +167.0605 3.20352 +167.073 0.501883 +168.0446 0.191043 +168.056 0.614157 +168.0683 2.879389 +168.0805 0.182291 +169.0517 0.114907 +169.0762 0.726957 +170.0404 0.21246 +170.0529 0.440116 +170.06 2.598542 +171.0482 1.76513 +171.0548 0.256321 +172.0558 22.220107 +173.0511 5.459173 +173.0629 0.997998 +174.0351 1.94702 +174.0594 1.149017 +174.0711 1.026111 +175.0428 0.138831 +175.0668 0.576339 +176.0505 0.429483 +177.0577 0.143997 +178.0301 0.159495 +178.0425 0.452179 +178.0529 0.42695 +178.066 1.866394 +179.0378 1.220865 +179.0606 4.78982 +180.0446 0.571274 +180.0556 1.174371 +180.0681 0.223343 +180.0805 0.186203 +181.0759 0.898214 +182.0401 0.521895 +182.0475 0.162705 +182.0598 0.400142 +182.0716 0.103672 +183.0548 0.139934 +183.0614 0.124637 +183.0681 0.161652 +184.0558 0.872835 +184.0629 0.113904 +185.0507 0.487965 +185.0636 2.026817 +185.0713 0.440016 +186.0589 1.854833 +186.0714 0.973522 +187.0303 2.643933 +187.0432 0.444655 +187.0667 3.546585 +188.0144 1.838031 +188.0505 0.983879 +189.0459 1.809367 +189.0586 0.124737 +189.0821 0.123007 +190.0658 0.224647 +191.0611 0.240722 +191.0729 1.322029 +192.0456 0.840685 +192.0683 0.907141 +192.0809 0.459802 +193.0536 0.220158 +193.0761 1.341439 +194.0608 0.150317 +195.0194 0.234528 +195.0552 0.8455 +196.0557 0.202253 +197.0512 1.333741 +197.0709 0.369347 +198.0587 1.102573 +198.0722 0.317761 +199.0667 2.809397 +200.0506 1.46412 +200.0744 0.20456 +201.0585 0.664262 +202.0544 0.199369 +202.0657 0.432292 +203.0376 0.421032 +203.0617 1.25778 +205.0538 0.247393 +205.0767 0.740449 +206.0248 0.455238 +206.084 0.194228 +207.0553 0.233675 +207.092 0.132637 +208.0873 0.133013 +210.0591 0.376017 +211.0668 0.943956 +212.0746 0.17878 +212.0869 0.222842 +213.0824 0.217024 +214.0663 0.180586 +215.0252 1.021622 +215.0617 1.522025 +217.041 0.769765 +217.0769 0.152524 +218.0841 0.213061 +221.0711 0.399816 +223.0666 0.505369 +224.0739 0.163959 +226.0531 0.394424 +227.062 0.41075 +233.0358 0.494435 +235.0511 0.523626 +239.0617 0.134668 +239.0987 0.12574 +255.0566 0.665616 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026996000030976575 +# MSLevel = MS2 +# IonizedPrecursorMass = 470.0339 +# NumPeaks = 87 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +53.0386 4.699954 +54.0339 0.649901 +55.0543 0.646044 +58.995 2.620074 +59.9665 0.157222 +62.0059 0.379225 +68.0495 0.235228 +69.0448 0.851065 +70.0651 10.500691 +70.9948 0.150532 +71.0491 0.678236 +72.0444 0.139421 +72.0809 0.286219 +72.9839 0.172225 +75.023 0.1751 +75.0263 0.268426 +80.0495 0.212001 +81.0336 0.168057 +81.0448 0.959421 +81.0574 0.355946 +82.0652 0.216336 +84.9839 0.904421 +85.0107 1.631407 +87.0263 40.29544 +94.0652 0.145711 +96.0444 0.191305 +98.0601 1.432389 +98.9995 0.192279 +99.0264 0.166462 +99.0441 0.617999 +108.984 1.939849 +112.979 0.165933 +113.0296 0.34489 +114.0373 100 +120.9607 0.37659 +122.9997 0.236243 +123.995 0.801162 +126.0336 0.139318 +126.9947 0.323616 +127.0417 1.322583 +128.0024 0.537713 +128.0495 0.271618 +132.9606 0.32099 +136.0076 1.151536 +142.0323 2.233397 +144.9606 1.548147 +145.9684 0.20611 +147.9949 2.574316 +149.0028 1.855281 +150.0108 0.240447 +151.0184 2.185164 +154.0402 0.478857 +155.0605 0.90952 +156.9608 16.20437 +157.9557 0.303541 +158.9764 1.065236 +159.9716 0.155195 +160.0428 2.80948 +162.0106 0.770938 +162.9713 1.064946 +163.006 0.257423 +163.0184 1.438833 +164.0011 1.207847 +164.0263 0.270093 +166.0055 0.761513 +167.0136 0.231241 +170.9764 1.309907 +171.9716 7.660937 +172.9669 15.179218 +177.0342 0.207968 +178.0053 0.237592 +183.9717 33.127137 +185.9873 5.510698 +189.0215 0.657265 +192.0212 0.219251 +195.9717 14.447478 +197.9873 22.882193 +201.9824 0.512481 +209.9874 4.189127 +210.9822 0.288313 +211.9666 16.787627 +212.9982 0.360363 +213.9822 4.651814 +215.9978 0.40682 +222.9824 0.509584 +237.9822 0.19599 +258.043 0.159455 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021004000018365332 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.0193 +# NumPeaks = 80 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +56.9805 0.884443 +57.9757 18.444848 +58.9962 4.945699 +59.9913 2.078632 +65.9986 5.908262 +66.9417 0.443987 +67.0191 0.903791 +67.0511 4.02261 +70.9837 12.066918 +71.9915 5.726639 +72.9993 5.618775 +74.9911 43.782223 +82.0299 20.819897 +83.014 100 +83.9914 0.630684 +85.0119 1.764045 +90.035 1.710296 +99.9864 1.861745 +107.0253 0.536896 +110.9911 1.00106 +113.0067 0.927615 +114.0018 0.537692 +118.0301 0.591209 +123.9864 5.289382 +126.0021 0.637349 +139.0096 0.830826 +150.0119 2.68967 +151.0071 3.26062 +151.991 4.567597 +152.0381 0.712933 +153.9968 0.543047 +156.0128 0.939419 +159.9729 22.202011 +167.9683 0.906758 +168.0456 7.888183 +181.9837 0.828024 +182.0158 10.17011 +184.0228 2.868658 +185.0185 0.700117 +189.0227 4.690282 +190.0066 11.785472 +191.002 15.91626 +193.0408 2.05504 +193.9839 0.416897 +197.0358 0.642505 +199.0153 0.499925 +202.007 3.420425 +203.0019 0.901967 +204.9762 2.989602 +205.9839 2.365168 +206.9794 0.826947 +211.0341 0.662947 +212.018 11.91071 +215.0032 3.207965 +215.0141 0.646351 +216.0101 7.290077 +217.0174 1.057678 +218.9796 1.842348 +219.9992 0.755906 +220.9951 0.969494 +221.9794 0.423363 +225.0309 0.803603 +225.9834 4.710309 +232.9714 6.017253 +233.0126 56.073506 +235.01 2.994659 +240.0003 2.784635 +242.9969 2.890061 +247.982 7.174305 +247.9948 5.966504 +248.9898 16.391432 +254.0163 0.897723 +255.0238 4.191484 +257.0129 6.907697 +258.0204 30.023264 +263.0052 3.445078 +271.9901 3.718832 +289.9939 0.554536 +290.0105 1.847835 +291.0005 9.614776 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026996000030976575 +# MSLevel = MS2 +# IonizedPrecursorMass = 470.0339 +# NumPeaks = 9 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +100.0211 0.162607 +114.0372 0.824695 +160.0427 100 +211.9664 0.826613 +253.9772 2.407453 +283.0037 1.728626 +310.9986 80.228048 +442.039 2.445544 +470.034 3.658798 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000066175155 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0674 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +65.0386 0.961312 +67.0541 0.130933 +91.0542 23.760013 +105.0699 1.905463 +106.0414 0.778755 +107.0491 0.623233 +109.0648 3.297471 +115.0543 0.755351 +117.0573 22.366774 +118.0651 1.954422 +119.0604 3.373637 +126.0106 0.165985 +130.0652 0.924799 +131.0731 0.53762 +132.0808 100 +133.0886 2.017013 +138.9945 0.13948 +148.0996 0.123515 +154.0053 0.628495 +172.0161 0.224872 +200.9407 0.302633 +217.9675 1.097932 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013748000014857098 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.07 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +50.0036 0.868948 +64.0193 0.637875 +65.0144 0.194746 +66.035 0.796993 +68.9958 3.095655 +76.0193 0.968471 +87.0241 0.146926 +88.0191 0.314545 +90.035 0.193523 +91.0302 1.526799 +93.0457 1.402673 +107.0303 0.310287 +113.027 0.132682 +114.0349 24.318999 +115.0302 0.649314 +117.046 0.298422 +132.0253 0.150922 +134.0411 7.246374 +138.035 0.957325 +139.0299 0.257204 +140.0506 1.675665 +141.0459 5.485646 +142.0535 0.533418 +154.0474 0.278234 +155.0381 0.541149 +162.0348 0.214358 +163.03 0.195536 +163.0429 0.666831 +164.0506 16.605084 +165.0457 14.530901 +166.0536 6.353137 +169.0407 0.763404 +174.0349 3.325813 +175.0304 0.65666 +176.0381 0.612388 +178.0539 0.193587 +180.033 0.140978 +182.0413 0.22667 +182.0488 0.477745 +183.0362 0.211196 +184.0567 13.766624 +185.0522 0.210131 +189.0459 37.081263 +190.0537 27.986496 +191.0615 77.111781 +193.0405 1.895087 +194.0411 5.178178 +194.0487 0.439835 +195.0363 1.876631 +196.0443 1.259437 +200.039 0.633677 +206.0487 0.307916 +208.0274 0.495946 +209.0521 100 +210.06 1.048537 +211.0677 6.599278 +214.0472 0.300299 +215.0424 0.192803 +216.0505 1.476088 +222.0728 0.265511 +224.0693 2.287694 +225.0474 0.314458 +228.034 0.944837 +229.0582 3.226479 +230.0666 0.50177 +231.074 1.529561 +234.0535 1.203123 +235.0485 1.13381 +249.0645 1.473333 +251.0801 0.248637 + +# SampleName = Nigericin +# InChI = InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43) +# InChIKey = DANUORFCFTYTSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01300400003856339 +# MSLevel = MS2 +# IonizedPrecursorMass = 723.4689 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010001000001000000000110000011101001010000011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +55.0189 0.702003 +57.0346 18.039743 +58.006 3.378479 +59.0138 1.754527 +59.0502 0.189238 +69.0347 1.363735 +71.0139 2.593995 +71.0503 4.109082 +72.0217 0.241238 +73.0296 8.766814 +81.0346 1.762471 +83.0502 1.919454 +84.0217 0.22656 +85.0295 6.89936 +85.0659 2.109051 +86.0374 0.421801 +87.0451 100 +93.0344 0.102706 +93.071 0.193527 +95.0502 1.2721 +97.0294 0.126418 +97.0658 2.474562 +98.0374 0.410706 +99.0451 13.594961 +99.0816 1.202762 +101.0608 86.910556 +107.0502 0.889575 +107.0866 0.180695 +109.0658 2.668437 +111.0452 1.318457 +111.0815 11.249596 +113.0609 3.970395 +113.0972 1.198485 +115.0765 0.796729 +121.0658 1.391652 +123.0453 0.377708 +123.0816 3.646987 +125.0609 0.875089 +125.0972 2.784395 +127.0764 4.063276 +129.0558 0.330273 +129.0922 1.277623 +133.066 0.131834 +133.1025 0.234708 +135.0816 2.711679 +136.0528 0.11621 +137.0608 0.497429 +137.0972 1.94948 +139.0765 3.917244 +139.1128 0.830961 +141.0922 8.200635 +143.1077 0.881751 +147.0816 0.573188 +149.0972 1.517627 +151.0765 1.727796 +151.1129 8.978565 +153.0922 13.331126 +155.1079 0.649727 +157.0868 0.783274 +159.1028 0.610307 +159.1177 0.326199 +161.0973 0.42597 +161.1336 0.463425 +163.1129 1.009223 +164.0842 0.144846 +165.0921 2.563454 +165.1284 1.329719 +167.1075 0.768716 +171.1023 0.763972 +173.1186 0.75834 +175.1126 0.946667 +177.1285 3.950685 +179.1079 0.393057 +179.144 1.068856 +183.1029 0.145828 +183.1392 0.487987 +188.1054 1.380318 +189.1285 0.4013 +189.1649 1.164014 +191.1441 3.017401 +193.1238 0.664608 +195.1389 1.382942 +197.1546 1.507646 +201.1131 0.448795 +213.15 1.497019 +217.1596 0.845782 +219.1755 0.882338 +267.1604 0.440408 +267.1964 0.101532 +279.1971 0.416026 +297.2072 0.238818 +339.2181 0.625344 +359.2596 0.125447 +377.2705 0.131199 +395.28 0.107751 +439.2701 3.012788 +723.4686 3.468821 + +# SampleName = Nigericin +# InChI = InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43) +# InChIKey = DANUORFCFTYTSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01300400003856339 +# MSLevel = MS2 +# IonizedPrecursorMass = 723.4689 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010001000001000000000110000011101001010000011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +55.0189 100 +57.0346 90.914307 +58.006 20.513762 +59.0139 5.939322 +65.0397 6.088493 +67.019 5.872768 +69.0345 5.486452 +71.0502 6.303453 +93.0345 6.396781 +95.0503 8.373495 +99.0454 4.962439 +107.05 6.795337 +109.0659 7.703371 +121.066 10.584293 + +# SampleName = Nigericin +# InChI = InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43) +# InChIKey = DANUORFCFTYTSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01300400003856339 +# MSLevel = MS2 +# IonizedPrecursorMass = 723.4689 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010001000001000000000110000011101001010000011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +55.0189 98.92541 +57.0346 100 +58.006 5.499192 +59.0138 8.426603 +61.9884 5.810176 +65.0396 5.887922 +67.0189 18.719883 +69.0346 7.75383 +93.0346 9.904549 +95.0503 7.308906 +109.0658 7.173428 +121.0659 6.12347 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013748000014857098 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.07 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +231.0739 1.625657 +235.0489 0.101984 +249.0642 0.17822 +251.0802 28.200284 +295.0698 100 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000066175155 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0674 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +50.0151 2.396567 +51.023 1.967955 +53.0022 3.121841 +53.0386 1.307547 +53.9975 0.712827 +61.0073 0.727039 +62.0151 2.55239 +63.023 13.47011 +64.0308 2.598901 +65.0386 100 +66.0464 3.47085 +67.9892 0.517382 +72.9839 0.922133 +74.0151 1.717367 +75.0229 1.391242 +77.0385 2.599824 +78.0086 0.133561 +78.0464 0.224727 +79.0542 2.408268 +81.0335 0.261791 +89.0386 52.181841 +90.0465 34.92575 +91.0542 43.741682 +93.0574 0.102016 +94.0413 0.339982 +95.0492 4.243277 +98.9996 1.064995 +102.0465 0.229538 +103.0542 3.096093 +105.0448 3.266646 +105.0699 0.74854 +108.9841 0.319446 +109.9918 0.312201 +115.0542 0.58334 +116.0495 1.032876 +117.0573 26.026143 +118.0651 5.811286 +121.0285 0.322385 +122.0362 0.233145 +130.0652 5.118097 +131.0729 0.559756 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000066175155 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0674 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +50.0152 8.556044 +51.023 8.463034 +52.0182 0.221151 +53.0022 6.381469 +53.0386 2.307744 +53.9975 1.742198 +54.0464 0.575807 +55.0179 0.161759 +61.0073 2.678796 +62.0151 10.646091 +63.023 37.285436 +64.0308 7.208104 +65.0386 98.427445 +66.0464 2.43024 +67.0417 0.226976 +67.9893 0.662429 +68.997 0.186836 +72.9839 1.300145 +74.0151 5.393915 +75.0229 3.482532 +77.0386 3.5445 +78.0087 0.405684 +78.0339 0.568299 +78.0464 0.192824 +79.0542 1.144071 +80.0495 0.114026 +81.0335 0.419595 +83.9761 0.550679 +89.0386 100 +90.0464 27.477719 +91.0543 36.48298 +93.0573 0.143216 +94.0414 0.383041 +95.0492 6.487009 +98.9996 0.577975 +102.0464 0.483646 +103.0542 3.299478 +105.0448 4.575485 +108.984 0.191592 +115.0542 0.21403 +116.0496 1.137145 +117.0573 12.8661 +118.0651 2.848742 +121.0278 0.104886 +122.0362 0.420364 +128.0496 0.134589 +130.0652 4.160936 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000066175155 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0674 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +51.0228 0.182584 +63.0227 0.238588 +65.0386 6.089667 +67.0542 0.209746 +77.0385 0.144439 +79.0542 0.294991 +89.0384 0.221935 +90.0339 0.125368 +90.0464 0.473645 +91.0542 100 +98.9995 0.553398 +103.0542 0.560555 +105.0699 7.032423 +106.0413 1.372666 +106.0651 0.117345 +107.0491 1.039322 +109.0648 6.576667 +115.0543 1.804366 +116.0493 0.149868 +117.0573 69.835801 +118.0651 8.145065 +119.0604 7.622691 +124.052 0.149728 +126.0105 0.649859 +130.0652 1.845285 +131.073 2.109974 +132.0808 83.099869 +133.0762 0.205536 +133.0886 1.616243 +136.979 0.425685 +138.9945 0.168302 +142.9897 0.224263 +154.0053 0.572898 +155.0005 0.114411 +172.0159 0.192925 +181.9904 0.168378 +200.9409 0.248833 +217.9676 0.785019 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000066175155 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0674 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +50.015 0.12283 +51.0228 0.143635 +63.0228 0.422915 +65.0386 14.011534 +66.0464 0.14296 +77.0386 0.201618 +79.0542 0.773471 +89.0384 0.386621 +90.034 0.17267 +90.0465 1.020831 +91.0542 100 +95.0492 0.258983 +98.9996 0.920945 +103.0542 0.785503 +105.0699 6.985295 +106.0415 0.432311 +107.0493 0.38336 +109.0648 2.411072 +115.0543 1.507176 +116.0495 0.164371 +117.0573 65.517201 +118.0651 8.350595 +119.0604 2.574942 +124.0519 0.133693 +126.0105 0.293771 +130.0652 1.599739 +131.073 2.006591 +132.0808 23.738683 +133.0762 0.247506 +133.0886 0.314981 +134.06 0.124841 +136.9788 0.314156 +139.0056 0.150329 +142.9894 0.315254 +144.0556 0.133392 +147.0918 0.112907 +154.9893 0.141264 +155.0006 0.118398 +217.9673 0.200446 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026996000030976575 +# MSLevel = MS2 +# IonizedPrecursorMass = 470.0339 +# NumPeaks = 135 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +50.0151 0.399122 +51.023 0.320636 +52.0182 0.111902 +53.0386 15.401681 +53.9975 0.100659 +54.0339 1.567459 +55.0543 1.827526 +56.0495 0.180138 +57.9871 0.114969 +58.995 9.098727 +59.9665 0.671211 +62.0059 1.112728 +63.0229 0.182918 +65.0386 0.19536 +67.0417 0.116331 +68.0494 0.441674 +69.0447 1.601501 +70.0652 30.132125 +70.9949 0.327335 +71.0491 1.330771 +72.0027 0.10853 +72.0808 0.683854 +72.9839 1.541307 +73.0107 0.172153 +74.0151 1.538741 +75.0229 0.53876 +75.0262 0.872429 +77.0021 0.316211 +79.0292 0.109253 +80.0495 0.84009 +81.0336 0.393649 +81.0448 2.255744 +81.0573 0.925347 +82.0651 0.526447 +82.9448 0.101446 +84.9839 2.781964 +85.0107 5.569591 +86.0061 0.13485 +86.0185 0.18792 +86.9633 7.385023 +87.0263 79.583615 +88.0181 0.143243 +89.0386 0.140542 +93.0447 0.628324 +94.0651 0.369148 +95.0605 0.130657 +95.0728 0.114636 +96.9841 0.719615 +98.0601 1.356135 +98.9996 0.806278 +99.023 0.592027 +99.026 0.153834 +99.0441 0.773408 +100.0182 0.780545 +100.0214 0.140853 +102.0465 0.121327 +104.0494 0.126248 +105.0368 0.113367 +105.0448 0.290487 +106.945 0.417219 +108.984 18.705169 +109.9918 0.384225 +112.0217 0.199469 +112.9789 0.708864 +113.0294 0.485528 +114.0373 100 +116.0495 0.204087 +118.0288 0.334492 +120.9607 1.107818 +120.9839 0.174045 +121.9917 0.109775 +122.9996 1.330089 +123.995 4.173749 +126.0337 0.914618 +126.9946 1.172736 +127.0417 3.663712 +128.0024 1.445261 +128.0495 1.354652 +129.0447 0.134149 +132.9607 1.754894 +134.9998 0.394496 +135.9949 0.396318 +136.0076 3.180348 +139.006 0.110167 +140.0493 0.121625 +142.0323 1.055054 +144.9607 7.196386 +145.9682 0.141411 +146.06 0.429962 +147.9949 12.588159 +149.0028 11.679317 +150.0108 0.432815 +151.0184 5.088938 +154.0054 0.346978 +154.0401 1.149964 +155.0008 0.688456 +155.0605 1.313004 +156.9608 64.946169 +157.956 1.744872 +158.9764 2.046364 +159.9715 0.350326 +160.0427 0.638041 +161.0027 0.417503 +162.0107 1.125523 +162.9713 3.388941 +163.0059 0.993697 +163.0183 2.267741 +164.0011 4.403122 +164.0263 0.464096 +166.0056 2.588066 +167.0134 0.995015 +169.0761 0.135586 +170.9637 0.558619 +170.9764 1.12172 +171.9716 11.797001 +172.967 43.256584 +178.0053 0.389132 +180.0213 0.166198 +183.9717 40.747922 +184.9794 0.201242 +185.9873 5.227106 +189.0215 0.926487 +189.9821 0.201921 +190.029 0.118675 +192.021 0.175439 +195.9717 13.526658 +197.9873 11.74926 +201.9822 0.321083 +203.0371 0.201218 +209.9873 2.234486 +211.9667 6.878887 +212.9985 0.121836 +213.9824 1.889982 +215.9977 0.429145 +258.0433 0.102889 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380799995511552 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +126.1275 3.793509 +317.2079 0.231109 +359.2177 2.083422 +389.2107 1.107955 +407.2209 100 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026996000030976575 +# MSLevel = MS2 +# IonizedPrecursorMass = 470.0339 +# NumPeaks = 96 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +50.0152 1.616273 +51.023 0.907711 +52.0182 1.93234 +53.0022 1.441967 +53.0386 4.783675 +53.9974 0.12504 +54.0339 1.044329 +55.0178 0.146038 +55.0543 0.401157 +56.0495 0.397072 +57.0574 0.110777 +57.9872 1.778198 +58.995 15.07284 +59.9665 2.404488 +59.9902 0.192029 +60.984 0.678427 +61.0073 5.397206 +62.006 0.560764 +62.0151 7.3198 +63.023 16.561368 +64.0182 3.466246 +65.0022 0.437409 +65.0386 1.170986 +66.0338 0.136419 +67.0417 0.530951 +68.0496 0.117869 +69.0448 0.595321 +70.0652 1.592269 +70.995 1.32633 +71.9762 0.5071 +72.0029 0.119929 +72.984 31.966384 +74.0151 100 +75.0229 19.423279 +76.0182 1.805471 +76.0307 0.495185 +77.0021 0.204957 +77.0386 0.108532 +78.0338 0.153071 +79.0179 0.560664 +79.0291 0.115408 +80.0495 1.269941 +81.0447 0.127216 +82.945 5.747212 +83.9762 3.991237 +84.984 2.997101 +85.0074 0.907934 +85.0107 0.421217 +86.0151 4.795988 +86.9633 0.722853 +87.0104 3.012112 +87.023 13.471224 +88.0182 11.13113 +89.0023 2.098881 +89.0386 1.513327 +90.0338 0.165968 +92.0258 0.164362 +93.0449 0.172638 +94.0653 0.168556 +95.0494 0.195922 +95.9762 1.952185 +96.0445 0.101886 +96.9841 9.070018 +97.9793 2.767439 +98.0152 1.796546 +98.9997 0.38585 +99.0104 2.193267 +99.023 0.769541 +100.0183 3.765966 +100.0216 0.590021 +106.945 6.807713 +107.9761 0.71412 +108.984 13.310504 +109.9918 1.147623 +112.0183 0.519115 +112.0218 0.142948 +113.0387 0.429998 +114.0339 13.275958 +115.0419 0.183485 +118.0289 0.172902 +118.9451 0.158691 +120.984 1.153723 +121.9794 0.460179 +121.9918 1.172579 +122.9998 0.431388 +123.0105 0.141551 +123.9951 0.571814 +127.0419 0.210995 +128.0024 0.363459 +128.0495 0.101951 +130.9451 0.868249 +132.961 0.578264 +145.0161 0.106843 +149.0026 0.268791 +153.9819 0.54176 +156.9608 2.35919 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014051999983166752 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0528 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +50.0035 1.036782 +56.9804 0.426843 +61.9706 42.305673 +63.0115 0.431463 +63.9624 100 +65.9985 0.251842 +77.9655 39.491886 +78.9733 7.353885 +79.9812 0.225064 +81.9757 0.141834 +88.0193 1.736504 +90.035 0.123333 +93.9603 0.893198 +115.0301 0.308527 +116.0506 0.115411 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014051999983166752 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0528 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +50.0035 1.365872 +56.9804 0.924347 +57.9757 0.168869 +61.9706 48.604312 +63.0115 1.168888 +63.9624 100 +65.9986 0.478893 +77.9655 81.031386 +78.9733 26.234102 +79.9812 1.729289 +80.9651 0.273405 +81.9756 0.309173 +88.0192 5.318057 +90.0349 0.402953 +91.0301 0.512144 +93.9604 3.092756 +115.0302 1.357265 +116.0507 1.242074 +129.0582 0.103745 +130.066 0.407779 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0036 11.838331 +51.024 1.535224 +53.0032 4.721381 +55.0189 2.996276 +63.024 7.845493 +64.0192 3.857743 +65.0033 20.212905 +65.0397 5.832832 +65.9986 100 +67.019 5.846903 +68.0142 5.161172 +68.9982 35.955608 +76.0195 0.799421 +79.019 3.395275 +81.022 0.808926 +84.0091 3.2018 +89.0397 6.7422 +90.0349 1.25171 +91.019 1.492113 +91.0554 4.184293 +93.0345 5.504636 +95.0138 19.159609 +96.0091 8.132748 +101.0394 1.001353 +102.0473 0.609614 +108.0217 3.216919 +109.0295 2.997773 +113.0397 1.330672 +115.0555 3.229718 +117.0345 10.315008 +119.0503 6.33145 +120.0091 4.499017 +121.0294 0.864087 +123.0087 4.425444 +130.0424 16.448643 +131.0503 2.906611 +137.0396 9.216207 +138.0477 2.708197 +139.0554 4.902507 +141.0345 4.572814 +143.0503 15.448113 +144.0588 0.761175 +145.0295 0.864761 +145.0656 0.95697 +147.0199 0.640225 +147.0453 2.938271 +148.004 1.524895 +154.0424 13.996566 +155.0505 9.549941 +157.066 0.839987 +158.0373 11.193466 +159.0452 9.460052 +161.0249 1.178961 +165.0344 12.003066 +167.0503 15.037737 +169.0294 0.693365 +169.0657 2.768896 +171.0452 4.513087 +173.0607 0.977852 +180.0581 2.447212 +181.0655 1.214961 +182.0372 23.427429 +183.0451 41.944192 +187.0397 2.708122 +191.0503 1.011158 +193.0294 0.927107 +195.0451 3.861411 +196.0531 3.27223 +197.0607 1.168632 +204.058 1.132856 +207.0451 0.860794 +208.0527 1.156058 +209.0609 1.614859 +210.0322 4.442284 +211.0402 63.369813 +220.0533 0.829509 +224.048 0.875539 +225.0559 0.6525 +239.034 1.396236 + +# SampleName = Norephedrine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 +# InChIKey = DLNKOYKMWOXYQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0495 0.900028 +57.0335 0.268987 +91.0541 0.269966 +115.0544 0.376891 +117.0699 11.417152 +119.0728 0.125481 +134.0965 100 +135.0804 0.871289 +152.1071 2.153893 + +# SampleName = Cimaterol +# InChI = InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 +# InChIKey = BUXRLJCGHZZYNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1444 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000001000000000000000000010000010101000000000010000100010000000100010000010001000011101001100101000111111011110111111000000000000000000000000000 +53.0022 0.345331 +65.0385 0.17857 +67.9893 0.183834 +79.0542 0.208118 +89.0385 1.991939 +91.0542 0.17845 +92.0494 0.497676 +93.0574 0.272212 +106.0651 2.604898 +116.0494 50.760015 +117.0572 0.528091 +118.0525 2.381671 +118.0649 0.498333 +119.0604 0.701237 +128.0495 0.399723 +131.0604 11.047259 +132.0681 0.491929 +133.076 5.040719 +134.06 8.868716 +142.0526 3.884591 +143.0604 100 +144.0556 2.369802 +144.0682 0.444993 +145.0759 0.352367 +146.0602 0.141865 +158.0712 0.150502 +159.0791 1.15891 +160.0869 8.815153 +161.0709 13.485089 + +# SampleName = Droperidol +# InChI = InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) +# InChIKey = RMEDXOLNCUSCGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018835999981092755 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.1769 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000000000000010010000000001110110010111000100001011110001110011110001101110011111001110011100111101101011111111011111000000000000000000000000000 +123.0237 1.906108 +165.071 88.292202 +187.0866 1.398032 +194.0976 100 +201.1024 0.134768 +246.1294 0.212933 +380.1768 0.984508 + +# SampleName = Bromadiolone +# InChI = InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 +# InChIKey = OWNRRUFOJXFKCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00468400003228453 +# MSLevel = MS2 +# IonizedPrecursorMass = 525.0707 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100010000001000010001000000000100000000001010100000011010011010000110000000001011100011010010110011110001010110101001111000000000000000000000000000 +65.0397 1.596673 +67.0189 0.326697 +78.9189 100 +93.0346 24.599184 +95.0139 0.225213 +101.0396 3.250529 +108.0217 0.316926 +115.0554 1.660652 +117.0346 7.953309 +130.0422 0.126446 +135.0453 0.25525 +141.071 1.024881 +143.0503 6.401276 +145.0296 0.112579 +161.0245 0.138815 +165.0707 0.108181 +178.0789 0.129351 +187.0396 0.128705 +191.0864 0.318727 +193.0656 0.888887 +195.0813 0.288496 +205.0657 0.304835 +206.0736 0.236363 +217.0659 0.287317 +219.0816 2.306877 +249.0555 0.331399 +263.0715 0.325115 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +50.0151 2.987845 +51.023 3.950763 +53.0386 29.598657 +54.0464 0.134613 +55.0179 1.935702 +63.023 1.083372 +64.0307 0.880303 +65.0386 0.602642 +67.0542 0.404076 +68.9971 0.126704 +77.0386 81.261934 +79.0542 23.696052 +80.0257 0.119758 +81.0335 4.212696 +91.0543 1.828488 +92.0257 65.009735 +94.0413 2.287455 +95.0492 100 +105.0336 33.244628 +105.0448 72.04984 +106.0418 0.685903 +107.0492 2.897925 +109.0649 0.480773 +119.0492 0.10815 +120.0207 9.878489 +133.0285 45.555162 +135.0441 53.31869 +138.0312 3.341186 +163.0391 30.004318 + +# SampleName = Flunitrazepam +# InChI = InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 +# InChIKey = PPTYJKAXVCCBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000010000011000000110001001110000101000011110000111001010011100011011110110100101111111000111110101001111011111111000000000000000000000000000 +58.0287 0.42365 +80.0494 0.333745 +92.0493 0.208813 +94.0652 0.496694 +107.0729 0.506886 +109.0448 0.741558 +117.0572 0.254716 +118.065 0.157207 +119.0605 0.294583 +119.0729 0.975949 +120.0682 0.118049 +121.0759 0.145147 +123.024 1.302531 +133.052 0.113883 +134.04 0.135191 +143.0604 0.173286 +144.0683 0.277704 +147.0678 1.333722 +148.0392 0.125058 +151.0626 0.11046 +165.0659 3.189609 +172.0629 0.882376 +179.0579 0.286203 +183.06 0.422827 +190.0611 0.745806 +191.0451 1.241369 +193.0608 1.916943 +193.0884 0.126853 +197.0635 0.901 +198.0713 0.30359 +199.055 0.258464 +199.0792 0.866766 +201.0529 0.233144 +205.076 0.532489 +210.0714 2.234334 +211.0792 5.486397 +212.087 0.952809 +213.0822 0.561085 +213.0948 0.258748 +214.0662 0.609891 +219.0916 0.322682 +220.0994 0.320914 +221.1073 0.689703 +225.0824 0.721781 +226.0662 0.145372 +227.0744 0.750221 +227.0979 1.864372 +228.0819 1.838423 +228.1056 1.270637 +235.0869 0.179962 +238.0898 0.254412 +239.0979 7.517101 +240.0695 3.174854 +240.1057 8.649668 +241.077 0.229659 +241.0898 0.110193 +243.0688 0.354197 +243.0927 0.308293 +245.0724 0.1736 +246.0565 0.2491 +249.1023 0.101735 +255.0929 0.658928 +256.1006 2.041243 +257.0721 3.597069 +259.0881 0.345154 +267.0928 3.268092 +268.1006 100 +269.0957 0.129565 +270.0672 0.998108 +271.0877 0.516941 +272.0954 1.76586 +283.0876 1.553936 +284.0827 0.460463 +284.0962 0.140731 +285.0906 0.460625 +286.0986 9.797997 +300.0905 35.967792 +302.0945 0.129084 +314.0934 71.244117 + +# SampleName = Flunitrazepam +# InChI = InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 +# InChIKey = PPTYJKAXVCCBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000010000011000000110001001110000101000011110000111001010011100011011110110100101111111000111110101001111011111111000000000000000000000000000 +123.024 0.216325 +165.0659 0.382185 +191.0453 0.115695 +193.0608 0.385389 +211.0794 0.160058 +227.0735 0.113837 +228.0819 0.131634 +240.0692 0.346874 +240.1053 0.209554 +256.1003 0.222706 +257.0724 0.367322 +267.0925 0.214581 +268.1005 5.602279 +283.088 0.151975 +286.0986 1.889768 +300.0906 1.709424 +314.0933 100 + +# SampleName = Cimaterol +# InChI = InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 +# InChIKey = BUXRLJCGHZZYNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1444 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000001000000000000000000010000010101000000000010000100010000000100010000010001000011101001100101000111111011110111111000000000000000000000000000 +53.0022 0.174962 +67.9893 0.166206 +89.0385 0.177313 +92.0495 0.130011 +106.0651 0.923137 +116.0494 16.381973 +118.0525 0.692801 +118.0651 0.201367 +119.0604 0.444802 +120.0682 0.143617 +128.0496 0.312912 +131.0604 4.044792 +132.0681 0.153523 +133.076 4.980916 +134.06 2.165447 +142.0526 0.815129 +143.0604 100 +144.0556 0.56576 +144.0684 0.24989 +145.076 1.058831 +146.06 0.121582 +159.0791 0.951453 +160.0869 46.677156 +161.0709 29.521112 +202.1338 1.06243 + +# SampleName = Diphenyl-phthalate +# InChI = InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H +# InChIKey = DWNAQMUDCDVSLT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0965 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000100010011110001010100101001111000000000000000000000000000 +50.0151 7.431013 +51.0229 14.139037 +53.0386 33.626402 +55.0178 2.306047 +63.0227 0.107018 +65.0022 0.187586 +67.0542 0.361908 +68.9971 0.379998 +75.0228 0.101233 +77.0385 71.97798 +79.0541 0.166194 +80.0257 0.102082 +81.0335 3.896913 +94.0413 2.133705 +95.0491 100 +105.0335 8.924595 +105.0447 73.708083 +106.0417 0.475574 +109.0648 0.41513 +115.0542 5.21071 +119.0129 0.389923 +121.0283 0.835552 +127.0539 0.611546 +141.0698 18.717151 +145.0648 0.361308 +149.0234 0.156173 +151.0541 2.587914 +152.062 18.494187 +153.0699 8.540965 +155.0491 0.473684 +155.0605 1.055759 +168.057 0.624839 +169.0648 5.291746 +179.049 0.609171 +179.0603 1.081319 +181.0648 0.356104 +183.0441 2.175137 +197.0596 6.205655 +207.0437 0.112132 +225.0545 2.988652 + +# SampleName = Flunitrazepam +# InChI = InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 +# InChIKey = PPTYJKAXVCCBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 173 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000010000011000000110001001110000101000011110000111001010011100011011110110100101111111000111110101001111011111111000000000000000000000000000 +53.0386 0.252547 +58.0287 1.660062 +63.0229 0.101996 +65.0386 0.652015 +66.0464 0.431914 +67.0417 0.10195 +68.0495 0.114874 +77.0386 0.267166 +78.0337 0.212437 +78.0464 0.756761 +80.0494 0.801926 +89.0385 1.747555 +90.0464 4.807928 +91.0417 0.263139 +91.0542 1.919559 +92.0495 0.53277 +92.0621 0.260354 +93.0573 0.425039 +94.0652 0.398042 +95.0492 0.30752 +103.0417 0.307929 +104.0494 3.900389 +105.0447 0.322015 +105.0574 0.374784 +106.0651 0.970774 +107.0729 1.992799 +109.0448 2.666708 +115.0417 0.28233 +116.0495 1.171936 +117.0573 2.710683 +118.0651 15.104423 +119.073 17.802381 +120.0444 0.339406 +120.0681 0.387243 +122.0401 1.027153 +123.024 2.333188 +129.0446 0.49569 +130.0401 0.103562 +131.0603 0.89153 +132.0444 1.175356 +133.0524 0.234623 +134.0401 1.238308 +134.0601 0.561277 +136.0556 0.408328 +143.0605 4.079274 +144.0682 1.46931 +145.0523 0.728373 +145.0762 1.324129 +146.06 0.67458 +147.0554 0.196128 +147.0679 3.176678 +148.0392 0.306501 +148.0557 0.128893 +150.0188 0.131209 +150.0551 0.35501 +151.0541 0.110579 +151.0629 1.521171 +152.0621 0.219415 +154.0654 0.125939 +159.0605 0.234234 +161.0636 0.11991 +162.0353 0.126547 +163.0539 0.10201 +164.062 1.243193 +165.07 5.931641 +166.0654 0.692158 +166.0776 0.899122 +167.073 0.328419 +168.0571 0.508733 +169.0648 0.109046 +170.0527 14.259191 +171.0607 1.237561 +172.056 0.424096 +173.0637 0.118268 +173.0705 0.15676 +174.0588 1.729707 +174.0715 0.316004 +176.0581 0.237357 +177.0572 0.298297 +177.0699 0.113733 +178.0652 1.070375 +179.0576 1.168197 +179.0729 0.730796 +180.0808 1.334033 +182.0526 1.397258 +183.0605 29.293492 +184.0564 0.485384 +184.0683 3.680112 +185.0636 1.781134 +185.0761 1.583466 +186.0475 0.451239 +186.059 0.188962 +186.0713 1.122823 +190.0652 3.997378 +191.0729 2.356577 +192.0808 5.608813 +193.0762 0.374299 +193.0888 1.603549 +194.0967 1.014489 +195.0607 0.729241 +196.0558 1.339686 +196.0682 0.586679 +196.0762 0.245067 +197.0636 15.861141 +198.0714 27.850347 +199.0555 1.240685 +199.0666 0.373626 +199.0793 1.233929 +200.0632 0.27108 +200.0744 0.11634 +200.0872 1.089677 +201.0711 0.281112 +201.0824 0.444027 +202.0651 1.000508 +203.0723 0.253369 +204.0809 2.625956 +205.0762 15.113876 +206.084 1.720449 +207.0923 0.581494 +208.0558 2.480152 +208.0757 0.345994 +209.0635 1.521518 +209.1073 0.265771 +210.0715 19.482861 +211.0793 29.501707 +212.0751 2.18455 +212.087 25.540438 +213.0824 2.749181 +213.0948 1.357217 +214.043 0.196673 +214.0663 0.989117 +217.0763 0.123854 +218.084 0.830442 +219.0918 15.266132 +220.0761 0.844509 +220.0995 2.45126 +221.1074 12.16603 +222.0714 23.360371 +223.0667 5.75671 +223.0792 2.071804 +224.0745 12.409281 +224.0864 0.990854 +225.0823 13.248009 +226.0664 0.468285 +226.0904 0.438131 +227.0744 0.362966 +227.0979 6.693417 +228.0821 1.158593 +235.0868 0.249536 +237.0823 4.574224 +238.0662 1.12234 +238.0901 3.888413 +239.0979 100 +240.0824 0.62438 +240.1057 6.328112 +241.0771 0.443117 +243.069 1.138708 +243.093 0.12813 +245.0847 0.269033 +247.0868 0.243214 +249.1028 0.409604 +252.0691 0.508714 +253.0773 0.494101 +255.0931 0.704347 +256.0643 1.127266 +267.0928 2.871275 +268.1006 15.583051 +270.067 0.756171 +270.0803 0.603644 +271.0878 0.323456 +272.0955 2.092962 +283.0875 0.106966 +300.0905 6.164708 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03792800004021046 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0227 +# NumPeaks = 6 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +50.0037 0.500984 +56.9805 1.442134 +57.9758 100 +60.9754 0.599375 +69.0208 11.883616 +81.9758 0.524441 + +# SampleName = Perfluorobutane sulfonic acid (PFBuS) +# InChI = InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) +# InChIKey = JGTNAGYHADQMCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0071279999929174664 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.943 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.9572 1.701873 +82.9609 0.259766 +98.9558 0.913945 +118.9927 0.102775 +168.9896 0.183458 +298.9432 100 + +# SampleName = Perfluorobutane sulfonic acid (PFBuS) +# InChI = InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) +# InChIKey = JGTNAGYHADQMCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0071279999929174664 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.943 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +68.9959 0.328414 +79.9574 100 +82.9609 2.330268 +84.9906 0.188566 +98.9558 31.777283 +118.9927 0.113125 +298.9433 0.334865 + +# SampleName = Perfluorobutane sulfonic acid (PFBuS) +# InChI = InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) +# InChIKey = JGTNAGYHADQMCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0071279999929174664 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.943 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +63.9625 0.988346 +68.9959 0.566392 +79.9575 100 +98.9559 14.627183 + +# SampleName = Doxepine +# InChI = InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- +# InChIKey = ODQWQRRAPPTVAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1696 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110001000101110110100010010000000000011000001101111011011110111111000000000000000000000000000 +58.065 0.457856 +84.0805 0.14833 +91.054 0.113966 +107.049 0.838126 +117.0695 0.120247 +235.1118 2.825219 +280.1695 100 + +# SampleName = Doxepine +# InChI = InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- +# InChIKey = ODQWQRRAPPTVAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1696 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110001000101110110100010010000000000011000001101111011011110111111000000000000000000000000000 +50.015 0.854313 +51.0228 0.794501 +53.0386 12.476975 +55.0179 3.311642 +55.0542 0.473875 +56.0495 1.675464 +58.0651 35.504089 +62.0148 0.149808 +63.0228 0.763413 +65.0386 6.546126 +67.0541 0.130456 +68.0495 0.680413 +69.0334 0.258303 +69.0572 0.543062 +70.0651 18.508042 +71.0729 0.733702 +72.0807 1.983757 +77.0385 23.293107 +78.0463 0.221495 +79.0542 66.190956 +81.0335 1.738124 +82.0651 2.098707 +84.0808 33.292607 +85.0886 1.234834 +89.0387 0.812786 +91.0542 75.253204 +94.0414 0.276475 +95.0491 33.554002 +102.0465 0.202698 +103.0542 6.711282 +104.062 0.868842 +105.0448 25.107731 +105.0699 3.313628 +106.0416 0.152487 +107.0491 100 +109.0648 0.142592 +115.0542 88.159378 +116.062 1.646847 +117.0699 26.449185 +119.0492 1.279068 +127.0542 1.416364 +128.062 24.192856 +129.0699 15.438243 +131.0492 11.565879 +133.0647 0.584859 +139.0541 0.609615 +141.0699 40.73035 +142.0777 6.42502 +143.0728 0.209836 +143.0856 0.129253 +144.0568 0.49468 +145.0649 2.266873 +150.0457 0.123962 +151.0542 0.488587 +152.0621 15.010504 +153.0699 2.230719 +155.0604 4.829396 +157.0648 0.736773 +157.0886 0.432626 +158.0967 0.251682 +163.054 0.145611 +164.0619 0.268309 +165.07 63.4153 +166.0777 18.165474 +167.0855 11.728504 +168.057 2.550348 +169.0648 0.594989 +170.0966 0.660208 +172.112 0.144307 +176.062 2.970832 +177.0699 4.788874 +178.0777 52.692174 +179.0855 11.29952 +181.0647 2.013737 +181.1008 0.131969 +189.0698 7.170963 +190.0778 5.963495 +191.0855 37.870351 +192.0934 9.956493 +193.0649 2.666678 +194.0727 19.516673 +195.0803 0.641676 +200.0618 0.826116 +201.0699 2.997492 +202.0777 61.955611 +203.0855 7.714316 +204.0934 0.578561 +205.0649 5.329713 +205.1015 0.909944 +206.0727 0.221603 +206.1087 0.153017 +207.0806 4.877684 +208.0887 0.272089 +213.0696 0.448355 +214.0774 0.428243 +215.0856 19.192721 +216.0933 2.325316 +217.1015 0.946857 +218.0727 4.14865 +219.0805 23.170578 +220.0883 12.961603 +229.0761 2.211608 +231.0803 0.188465 +233.0961 0.647594 +234.1044 0.156518 + +# SampleName = Cimaterol +# InChI = InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 +# InChIKey = BUXRLJCGHZZYNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1444 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000001000000000000000000010000010101000000000010000100010000000100010000010001000011101001100101000111111011110111111000000000000000000000000000 +53.0022 0.346999 +63.0229 0.301106 +65.0385 0.512207 +67.9893 0.211419 +77.0385 0.10936 +79.0542 0.760816 +80.0495 0.113608 +89.0386 12.751186 +90.0339 0.197733 +91.0417 0.286109 +91.0542 0.754572 +92.0494 1.114271 +93.0573 0.600342 +95.0491 0.106227 +104.0494 1.164785 +105.0448 0.249687 +105.0573 0.195739 +106.0651 5.255228 +114.0337 0.184572 +116.0494 100 +117.0447 0.110467 +117.0572 1.368451 +118.0525 6.709414 +118.0649 0.437044 +119.0603 0.771886 +120.0443 0.114493 +128.0496 0.433265 +130.0399 0.354168 +131.0604 22.46121 +132.0682 1.91755 +133.076 3.34727 +134.06 17.874637 +142.0526 11.896482 +143.0604 67.01802 +144.0556 4.867808 +144.068 1.066567 +158.0713 0.281793 +159.0791 1.531404 +160.0869 1.564499 +161.071 4.756033 + +# SampleName = Nigericin +# InChI = InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43) +# InChIKey = DANUORFCFTYTSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01300400003856339 +# MSLevel = MS2 +# IonizedPrecursorMass = 723.4689 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010001000001000000000110000011101001010000011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +55.0189 52.653388 +57.0346 100 +58.0061 16.963073 +59.0138 3.165844 +65.0396 3.15028 +67.0189 2.179841 +69.0347 8.383131 +71.014 3.336068 +71.0503 11.783073 +79.0554 3.277381 +81.0345 2.102673 +83.0502 2.394161 +85.0294 10.929683 +87.0451 4.301644 +93.0345 2.105267 +95.0502 11.832357 +97.0658 3.019937 +107.0503 9.322768 +109.0659 9.940438 +121.0659 13.597824 +123.0454 2.341635 +137.061 2.635393 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01721199993198752 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0873 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +91.0541 0.224882 +158.0477 0.110916 +176.0455 0.272562 +196.0759 0.22706 +204.0405 0.290291 +208.0992 0.144112 +235.0867 0.525625 +236.0944 6.720965 +251.0811 0.250335 +254.0924 0.849406 +268.0843 2.114056 +282.0872 100 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 341 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0151 0.200208 +51.0229 0.278827 +53.0022 0.870844 +53.0386 1.336748 +54.0339 0.177154 +55.0179 10.603887 +55.0417 0.546444 +56.0495 6.646025 +57.0336 0.199577 +57.0574 0.661333 +58.0651 41.959326 +63.0228 0.215897 +65.0385 1.588664 +67.0178 2.049604 +67.0542 0.324205 +68.0495 3.992625 +68.9971 7.046488 +69.0335 1.820958 +70.0651 18.666016 +71.0365 0.80546 +71.0728 0.191592 +72.0444 7.177318 +72.0808 1.8503 +74.06 1.429545 +75.0228 0.162103 +77.0384 0.270632 +79.0178 1.900307 +79.0542 0.328725 +80.0494 1.634624 +81.0335 2.748536 +81.0571 0.250998 +82.0651 3.983344 +83.0127 8.231741 +83.0366 1.013011 +84.0444 7.074954 +84.0808 3.118808 +85.0284 0.954146 +86.06 2.613836 +89.0386 0.238343 +91.0543 4.498301 +93.0336 0.717344 +93.0576 0.167641 +93.0699 0.363649 +94.0652 1.899569 +95.0127 5.432728 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0.327197 +235.0753 9.779183 +236.0468 1.957735 +236.0829 0.859153 +237.0546 3.178681 +237.091 5.255885 +238.0625 11.167822 +239.0703 21.223131 +240.0418 1.399049 +240.0781 3.368938 +241.086 15.080995 +242.0573 7.661289 +243.0654 0.265956 +243.1016 0.861604 +245.0601 0.972912 +246.068 0.36385 +247.0753 6.720131 +248.0468 1.202987 +248.0825 0.641515 +249.0546 3.872329 +249.0907 1.21612 +250.0625 18.884403 +251.0704 8.144301 +252.0418 61.820417 +253.049 0.393277 +253.0858 4.312118 +254.0573 4.411506 +255.065 1.252313 +257.0595 0.184541 +257.0807 0.872356 +259.0752 1.232897 +260.0467 0.635716 +261.0542 0.695462 +262.0622 2.244819 +262.0861 0.593776 +263.0705 5.440172 +263.0933 0.361315 +264.042 0.746813 +264.0779 1.281914 +265.0493 0.88758 +265.086 4.171326 +266.0577 2.174825 +267.0652 19.329665 +268.0365 1.027168 +268.0732 0.299817 +269.0811 2.45243 +270.0524 4.115915 +271.0602 0.362064 +273.0537 0.33975 +275.0704 3.98678 +276.0417 1.766629 +277.0496 0.889687 +277.0858 1.1024 +278.0575 11.513611 +279.0652 2.23186 +279.0886 0.376817 +280.0725 0.336689 +280.097 0.703987 +281.0807 0.365856 +281.1044 1.27276 +282.0519 0.213511 +283.0612 0.207561 +284.0679 0.245241 +285.0757 3.644648 +288.0651 0.179771 +289.0509 0.182662 +290.0565 0.359618 +291.0652 2.454769 +292.0725 0.381908 +292.0965 0.317923 +293.0808 4.752712 +294.052 1.222129 +294.112 0.232526 +295.0597 0.276368 +298.1078 0.213438 +303.065 1.710604 +304.0366 0.61944 +305.0436 0.343405 +306.0523 7.818157 +308.0682 0.191176 +319.0604 0.677957 +321.0754 0.886366 +321.0999 0.351181 +322.047 0.611983 +334.0471 5.251082 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 348 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +58.0298 0.129492 +63.024 0.207544 +65.0032 0.141776 +65.0396 0.17035 +65.9986 1.053418 +67.0189 0.177348 +68.0141 0.106388 +68.9983 1.000689 +69.0346 0.417416 +71.0139 0.437994 +72.9933 0.128379 +79.0189 0.188296 +80.0266 0.136564 +81.0346 0.421732 +83.0139 0.697528 +83.0503 0.121388 +84.009 3.139376 +85.0295 0.418183 +86.0247 0.370659 +91.019 0.145408 +93.0345 1.1899 +94.0299 0.107366 +95.0138 7.812266 +96.009 0.649461 +96.0217 0.192225 +96.0455 0.119006 +96.993 1.714689 +97.0294 1.564089 +99.0088 1.341206 +100.0768 0.892251 +102.056 0.119182 +107.0138 0.80376 +107.0503 0.382903 +108.0217 1.707236 +109.0295 8.607168 +110.0611 0.520499 +111.0087 1.055447 +112.0405 0.528996 +112.0768 0.184983 +117.0345 0.180796 +119.0138 4.69471 +119.0502 2.507575 +120.0218 0.513148 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0.135139 +276.0795 0.405749 +276.1036 0.194458 +277.0505 1.872612 +277.0867 0.402525 +277.1104 0.185981 +278.0585 2.87799 +278.0823 0.257993 +278.1188 0.933788 +279.0661 2.64659 +280.0379 0.34611 +280.0745 0.198911 +280.0978 1.431651 +281.082 3.22805 +281.1053 1.131368 +282.0533 0.438707 +282.0765 0.117051 +282.1135 0.427603 +283.097 1.06385 +284.1291 1.147223 +285.0768 1.895898 +286.1445 0.487737 +288.067 0.166685 +290.0222 2.022499 +290.0822 1.130221 +291.0664 3.043087 +292.037 0.121558 +292.0746 1.00715 +292.0976 0.118239 +292.1341 0.565131 +293.0459 0.417952 +293.0821 4.590453 +294.0537 0.399688 +294.0899 1.1741 +294.1142 0.936503 +294.1499 0.724296 +295.061 1.434753 +295.0977 0.212146 +296.093 0.196868 +296.1292 3.282354 +297.0768 4.19722 +300.1244 0.724126 +304.0372 0.186219 +304.0614 0.405857 +304.0976 0.16336 +305.0454 2.552289 +305.1051 0.717414 +306.0761 0.686356 +307.0612 0.551767 +308.093 1.731555 +308.1294 0.697276 +309.0767 3.03421 +310.145 2.622916 +311.0928 0.734938 +312.1242 1.051144 +313.0722 0.11589 +314.1395 0.1893 +318.0772 0.416907 +318.1138 0.213048 +319.0621 0.911064 +320.0695 0.447639 +320.1285 0.621199 +321.0629 0.106687 +321.1008 0.347176 +322.0485 1.121106 +322.1093 0.3005 +323.1178 0.31153 +324.0874 0.106979 +326.1037 0.112714 +326.1396 1.577208 +328.156 0.551882 +334.072 0.467308 +335.0555 0.319009 +335.1397 0.154455 +336.0874 0.387003 +336.1241 1.86799 +337.0722 0.874109 +337.095 0.193006 +338.0799 0.382842 +338.1401 1.338104 +340.1191 1.12228 +349.0963 0.177015 +353.1509 0.417266 +354.1349 1.539038 +356.1501 0.148136 +358.1297 34.164463 +362.068 0.102445 +363.0506 0.142075 +364.1194 0.154468 +371.1619 0.498508 +382.1298 0.682677 +400.1405 0.206614 +408.1088 0.487113 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 263 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +55.0178 2.662627 +56.0495 1.594462 +58.0651 22.265991 +68.0494 0.159178 +68.997 0.489168 +70.0651 1.674956 +72.0444 4.895841 +72.0807 0.697798 +74.0599 0.586518 +81.0335 0.249921 +82.0651 0.524747 +83.0127 0.544712 +84.0444 10.105563 +84.0807 0.528323 +85.0283 0.263314 +85.0521 0.155045 +86.06 1.53591 +94.065 0.15787 +95.0128 1.438011 +97.0285 0.137667 +98.0601 56.766427 +99.0077 0.57233 +100.0757 6.113527 +108.0443 0.501346 +109.0285 0.582765 +110.0602 0.614425 +111.0076 0.760018 +111.044 0.186079 +112.0756 0.165418 +114.055 1.94169 +115.054 0.169283 +121.0285 0.762034 +121.0648 1.082905 +123.0076 0.641292 +123.0443 0.133512 +124.0394 3.031867 +124.0758 0.153615 +125.0233 0.150793 +126.055 34.050899 +127.0026 0.617362 +128.0707 0.876716 +131.0491 0.457852 +135.0074 0.127563 +136.0757 0.692817 +137.0233 2.905817 +139.0266 1.037354 +139.0391 0.741899 +140.0704 0.259595 +142.0499 0.775953 +144.0655 2.220118 +145.065 1.718679 +147.044 0.832507 +147.0805 1.911946 +149.0234 0.901552 +149.0445 0.15482 +149.0602 0.847852 +152.0343 2.258599 +152.0709 0.968807 +153.0182 1.432444 +154.0499 81.138729 +155.0341 0.221877 +157.0369 0.21789 +157.065 0.281661 +158.0729 0.634849 +159.0441 0.790378 +159.0807 0.941185 +160.052 0.186167 +161.0597 1.234073 +163.0026 0.652042 +163.0391 0.143937 +163.0628 0.218508 +164.0706 1.909151 +165.0183 5.902238 +166.0498 0.200077 +166.0865 0.584175 +167.034 1.518597 +167.0557 0.260675 +168.0655 0.486976 +170.0448 1.438334 +170.081 0.280988 +171.0806 0.483314 +172.0603 1.705408 +173.0598 4.011151 +174.0675 2.96558 +175.0754 14.744288 +177.0185 0.153982 +178.05 1.478339 +178.9974 0.255189 +179.0338 0.279615 +179.0852 0.181714 +180.0656 2.074265 +181.0132 0.798173 +181.0365 0.125845 +182.0448 1.967463 +182.0813 5.052582 +183.0288 0.563322 +183.0805 0.225723 +184.0511 0.120916 +185.0599 0.935247 +185.0962 0.223231 +187.0392 1.089512 +187.0754 8.734498 +190.0498 0.495237 +190.9976 0.449969 +191.0343 0.242057 +192.0656 5.114836 +193.0133 0.77925 +194.0448 0.254486 +195.0805 2.942742 +196.0606 1.479105 +197.0599 0.59881 +197.096 1.331613 +198.0673 0.532139 +198.0756 0.316272 +199.0754 2.918578 +201.0547 41.445608 +203.0337 0.142255 +203.0703 1.935364 +204.0662 0.206678 +205.0496 0.682463 +206.0449 0.200052 +207.0805 0.698447 +208.0606 2.112848 +209.0082 0.665798 +209.0965 0.489894 +210.0676 0.503956 +210.0762 6.372085 +211.0754 3.652703 +212.0833 0.231931 +213.0548 2.638838 +213.0911 8.427671 +214.0617 0.12709 +215.0704 1.376995 +217.0129 0.21693 +219.0293 0.541501 +219.0653 8.303411 +219.0809 0.515022 +221.0601 0.162553 +221.071 0.159667 +221.0959 0.425691 +222.0767 0.217192 +223.0755 5.84006 +224.0834 0.138648 +225.0912 5.995474 +226.0622 3.43249 +227.0704 4.435067 +229.0497 0.971636 +229.0859 1.267461 +231.0652 1.794436 +231.0809 0.27409 +232.0608 0.906805 +233.0804 0.395835 +235.0755 3.320962 +236.0557 1.077089 +237.0543 1.410106 +237.0912 2.603044 +238.0623 0.248968 +239.0703 12.398477 +240.0783 1.959453 +241.086 21.250956 +242.0572 2.138648 +243.0652 1.011878 +243.1016 2.353906 +247.0753 1.87342 +249.0543 1.225045 +249.091 2.082788 +251.0705 7.565499 +252.0418 6.840508 +253.086 16.228955 +254.0571 0.450452 +255.0652 6.70987 +257.0809 7.845393 +259.0754 0.677031 +259.0966 0.632873 +261.0549 0.542712 +263.0704 2.860273 +264.0783 0.49286 +265.0497 0.505538 +265.086 8.131196 +266.0577 0.58486 +267.0653 75.833781 +268.0368 1.000526 +268.0696 0.181583 +268.1336 0.950493 +269.0809 36.027534 +271.0605 0.715153 +273.0547 0.230092 +275.0703 4.224756 +277.086 4.489009 +278.0575 6.457719 +279.0652 9.354543 +280.0731 1.210174 +281.081 6.537866 +281.104 1.662023 +282.0523 0.178792 +282.1126 0.122141 +283.0602 4.107195 +283.096 1.100319 +285.0759 13.23715 +286.1439 0.570429 +287.0915 1.778237 +289.0501 0.175139 +290.0578 0.392885 +291.0652 6.041228 +292.0734 0.738545 +293.0809 34.456427 +294.052 0.605208 +294.1127 2.485054 +295.0608 1.248741 +295.0964 5.102194 +296.1282 7.999162 +297.0757 6.06904 +298.1064 0.206876 +299.0917 0.876119 +301.0493 0.195034 +303.0653 10.720687 +305.0806 1.047868 +305.1044 0.494916 +306.0523 7.70713 +307.06 0.463763 +307.0974 0.53467 +308.0681 0.841652 +308.1283 1.24523 +309.0759 5.096178 +311.0914 4.668808 +314.1388 3.120207 +315.0868 0.602941 +318.1123 1.552862 +319.0602 9.563632 +320.1288 1.224753 +321.0758 100 +322.0476 1.232468 +323.0921 0.753267 +324.0634 0.198578 +324.1228 0.562229 +331.0604 1.081838 +332.1494 1.948065 +334.0471 10.890233 +336.123 4.108769 +337.0707 11.725063 +338.1384 0.983466 +339.0864 41.925736 +347.0551 4.251745 +348.1234 1.093906 +349.0709 22.777341 +349.0942 1.910929 +350.0423 0.721411 +352.0584 0.68587 +354.1332 0.982675 +355.0816 1.135379 +364.1178 5.942209 +365.0658 3.522263 +366.1338 0.773206 +367.0814 16.643071 +374.1019 1.057597 +377.0894 0.918114 +382.1286 3.123494 +383.0758 1.23601 +384.1438 0.288544 +392.1129 7.779337 +400.1398 1.077003 +410.1235 21.199659 +428.134 37.782893 + +# SampleName = Danofloxacin +# InChI = InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) +# InChIKey = QMLVECGLEOSESV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04572000000280241 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.1561 +# NumPeaks = 185 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110010111010001001111110001011001100110101111001111000111111100111111101011111111111111000000000000000000000000000 +50.0151 5.850564 +51.023 9.315982 +52.0181 1.690442 +53.0022 42.130432 +53.0386 6.92583 +53.9975 2.23173 +54.0339 7.517171 +55.0179 0.500769 +55.0417 2.142588 +55.0543 6.04736 +56.0495 1.762979 +57.0136 14.82833 +58.0653 0.344492 +61.0073 2.667827 +62.0151 5.085865 +63.023 13.801687 +64.0182 1.399896 +65.0386 10.270088 +66.0464 0.728947 +67.0417 100 +68.0495 3.700746 +70.0087 2.989517 +70.0213 2.428208 +70.0652 2.597911 +74.0151 17.491628 +75.0229 36.789694 +76.0182 3.482579 +76.0308 2.433451 +77.0385 2.738695 +78.0339 1.339991 +78.0465 0.667533 +79.0417 1.968514 +80.0495 26.306444 +81.0135 12.711087 +81.0573 3.179798 +82.0652 51.431 +83.0292 9.900013 +84.0371 1.477756 +84.0808 0.433555 +85.0073 2.606095 +86.0151 4.41285 +87.0105 2.224023 +87.023 8.764286 +88.0182 5.679748 +88.0307 2.7986 +89.0386 10.184441 +90.034 0.587925 +90.0465 1.497777 +91.0544 0.533899 +92.0257 1.099498 +93.0136 8.462061 +94.0214 3.699634 +94.0653 1.480934 +95.0293 0.499895 +95.0492 6.338541 +96.037 3.668808 +96.0444 3.070952 +97.0448 0.330747 +98.0152 7.430651 +99.023 29.824775 +100.0182 12.471786 +100.0308 3.019866 +101.0386 2.258504 +102.034 1.443355 +102.0465 2.044468 +103.0544 0.500371 +104.0496 0.631939 +105.0136 10.015771 +105.0448 5.108667 +106.0088 3.350455 +106.0213 2.587662 +107.0292 27.946356 +108.0245 2.351142 +108.037 2.296084 +108.0448 0.305562 +109.0285 1.960808 +109.045 0.588481 +110.0402 0.314619 +112.0181 3.579984 +112.0317 0.66221 +113.0386 14.509738 +114.0339 10.231475 +114.0467 1.675029 +115.0418 1.739939 +115.0543 5.880755 +116.0496 1.415309 +117.0575 0.481145 +118.0215 2.0571 +118.0288 0.601272 +119.0292 0.400027 +119.0494 1.472036 +120.0207 0.70257 +120.0248 0.614461 +120.037 10.292254 +121.0325 0.52802 +121.0451 0.413374 +122.0401 2.211788 +123.0355 1.921639 +124.0182 3.278633 +125.0387 8.850647 +126.034 3.520953 +126.0464 6.014468 +127.0417 3.239067 +127.0545 2.088165 +128.0497 3.500296 +128.0623 0.456118 +129.0448 5.902285 +130.0403 0.607151 +131.0292 5.875273 +132.0245 13.91808 +133.0326 2.073069 +133.0449 13.816146 +134.0402 2.975613 +134.0599 0.31303 +135.0481 1.632523 +136.0318 0.482495 +137.039 0.524762 +138.0115 0.653073 +138.034 2.114065 +139.0294 1.874446 +139.0417 1.495712 +139.0544 4.345477 +140.0496 11.260502 +141.0449 0.419492 +141.0575 1.656358 +142.0649 0.371266 +143.0495 3.323919 +144.0372 6.77583 +144.0448 0.412659 +145.0324 1.555616 +145.0451 1.823678 +145.0651 0.353867 +146.0402 3.841928 +146.0476 0.434031 +146.0526 3.589676 +146.0607 0.271716 +147.0357 1.181728 +147.0481 0.644175 +148.0559 0.50776 +150.0349 2.507339 +150.047 1.779981 +152.0499 3.713141 +152.0626 0.454609 +153.0448 4.109751 +153.0575 0.667692 +154.04 4.793412 +154.0655 1.279054 +155.0603 2.154823 +157.0453 4.759328 +157.0522 1.023386 +158.0403 5.465553 +158.0602 0.346558 +159.0483 3.03091 +163.0547 2.151327 +164.0499 4.447331 +165.045 0.529688 +165.0703 0.393115 +166.0526 2.810438 +166.0655 0.592533 +167.0606 0.531357 +168.0444 0.605244 +168.0686 0.336706 +170.0404 1.44264 +170.053 1.176564 +170.0605 1.757656 +171.0483 2.089039 +171.0554 0.429423 +172.0559 6.351174 +173.0509 2.460067 +174.0354 0.299762 +178.0653 0.322405 +179.0381 0.434111 +179.0609 1.400929 +180.0558 0.53374 +182.0405 0.311521 +184.0561 0.583634 +185.0637 0.510223 +188.0506 0.671426 +190.0656 0.395101 +191.0613 0.438401 +192.0455 0.362448 +192.0682 0.298491 +197.0516 1.289938 +209.0645 0.339089 +216.0692 0.293486 + +# SampleName = Diclazuril +# InChI = InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26) +# InChIKey = ZSZFUDFOPOMEET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032568000051469426 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.9718 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100010000000000100000000010001000000001011110000001010010110110000100110010100001011110111100000111010100111100101000101111011111000000000000000000000000000 +186.9944 10.253139 +222.9713 64.223529 +235.0072 43.207537 +236.0148 3.78986 +263.002 55.401612 +266.9547 7.349056 +296.9879 10.921811 +297.9947 2.571404 +298.9789 100 +305.9529 40.746162 +333.9714 13.699234 +334.9564 2.326219 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026996000030976575 +# MSLevel = MS2 +# IonizedPrecursorMass = 470.0339 +# NumPeaks = 29 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +56.0495 0.146857 +69.0447 0.314896 +70.065 0.1652 +72.0444 0.546909 +87.0263 0.471804 +100.0215 0.144832 +100.0393 2.698438 +114.0373 15.635507 +126.0372 0.412462 +128.0528 0.173303 +142.0322 0.710867 +160.0427 100 +185.9876 0.25703 +195.9716 1.848338 +197.9873 6.261801 +211.9666 19.058342 +213.9826 0.276254 +224.9979 0.566765 +237.9819 0.216778 +239.9979 20.462552 +253.9771 5.572631 +255.9928 5.117896 +264.9929 0.458223 +267.0088 2.771756 +268.9882 0.618639 +283.0038 0.736362 +292.9882 0.395825 +310.9986 47.857424 +442.0391 0.425139 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01721199993198752 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0873 +# NumPeaks = 141 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +50.0151 5.044599 +51.0229 3.842265 +52.0182 1.050195 +52.0308 0.581989 +53.0386 5.453283 +54.0338 0.440338 +55.0178 0.44416 +61.0073 0.313914 +62.0151 2.488412 +63.0229 3.083911 +64.0181 0.29476 +64.0307 0.453443 +65.0021 0.374443 +65.0386 7.159428 +66.0464 2.143164 +67.0417 0.294193 +74.015 0.87088 +75.0229 5.888998 +76.0181 1.529891 +76.0307 7.887985 +77.0385 12.686537 +78.0338 2.953589 +78.0464 3.90138 +79.0416 0.915569 +79.0542 0.285849 +80.0494 0.119797 +81.0335 0.997242 +86.0149 0.146963 +87.0227 0.511354 +88.0181 0.511157 +88.0307 0.345743 +89.0386 7.800173 +90.0339 1.002731 +90.0464 1.67941 +91.0416 0.314949 +91.0542 6.290418 +92.0369 0.138618 +92.0495 0.452749 +93.0573 0.31805 +94.0413 0.608615 +95.0491 16.58651 +96.0444 2.996863 +99.0229 0.428122 +101.0385 0.384769 +102.0338 4.342868 +102.0464 2.605937 +103.0416 3.493064 +103.0542 1.239543 +104.0494 11.148956 +105.0447 11.43883 +111.023 0.109686 +113.0386 4.055289 +114.0339 0.802075 +114.0464 1.091594 +115.0542 10.188737 +116.0495 1.752657 +116.062 0.440366 +117.0573 1.651683 +119.0492 0.344094 +120.0444 1.21101 +121.0396 0.271448 +125.0386 2.437217 +126.0464 7.074634 +127.0416 0.404139 +127.0542 6.178643 +128.0495 1.461361 +128.062 7.297665 +129.0447 6.173328 +130.04 4.943657 +130.0651 0.518376 +131.0605 0.121164 +132.057 0.271018 +135.0317 0.349654 +137.0386 1.128839 +138.034 0.101735 +138.0464 0.854015 +139.0542 13.33077 +140.0495 13.365023 +140.0618 1.783038 +141.0574 0.906806 +141.0696 0.623365 +143.0493 0.28988 +145.0648 3.909153 +146.0599 0.674698 +149.0388 0.514984 +150.0465 9.14721 +151.0542 11.179643 +152.062 100 +153.0573 4.490583 +153.0699 8.972251 +154.0651 4.497819 +155.0603 10.892205 +157.0523 0.138328 +161.0386 0.121008 +162.0464 1.933281 +163.0542 29.372807 +164.0496 8.394506 +164.0619 6.34774 +165.0585 1.239458 +165.0699 9.57471 +166.0652 4.194366 +167.073 3.228322 +168.057 2.485386 +168.068 0.181004 +169.0648 24.335229 +170.06 1.880467 +175.0416 0.370013 +176.0496 0.167028 +176.0622 0.132451 +177.0573 9.315031 +178.0651 18.181256 +179.0604 11.872143 +179.073 9.466483 +180.0559 0.677286 +180.0807 6.592212 +181.0757 0.266777 +182.0601 0.390807 +183.0681 0.590977 +183.0806 0.291889 +185.0473 0.386086 +188.0495 3.487634 +189.0573 2.298141 +190.0651 15.720176 +191.0603 1.037717 +191.0729 2.467119 +192.0681 1.927863 +192.081 0.438746 +193.0522 0.721406 +193.0758 0.327328 +194.0359 0.250912 +194.0603 0.655203 +196.0522 0.762917 +196.0757 0.852488 +203.0602 0.250011 +204.0555 0.540994 +204.0685 0.163674 +205.0761 19.015052 +206.0839 1.52576 +207.0681 0.303669 +211.0628 0.735878 +221.0474 0.480548 + +# SampleName = Droperidol +# InChI = InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) +# InChIKey = RMEDXOLNCUSCGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018835999981092755 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.1769 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000000000000010010000000001110110010111000100001011110001110011110001101110011111001110011100111101101011111111011111000000000000000000000000000 +50.0149 0.108289 +71.0291 0.227398 +75.0227 0.309408 +95.029 0.511591 +109.0447 0.34864 +113.0397 1.27219 +123.024 100 +144.0809 0.187051 +165.0711 18.160114 +172.063 0.222356 +187.0866 0.149931 + +# SampleName = Droperidol +# InChI = InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) +# InChIKey = RMEDXOLNCUSCGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018835999981092755 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.1769 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000000000000010010000000001110110010111000100001011110001110011110001101110011111001110011100111101101011111111011111000000000000000000000000000 +50.015 0.1184 +75.0225 0.185939 +95.0289 0.534778 +109.0447 0.238207 +113.0396 0.306301 +123.024 100 +144.081 0.158858 +145.0886 0.129385 +159.0916 0.116276 +165.071 92.939326 +172.0631 0.240739 +173.0711 0.106717 +187.0866 0.980054 +194.0976 0.618514 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026996000030976575 +# MSLevel = MS2 +# IonizedPrecursorMass = 470.0339 +# NumPeaks = 75 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +53.0386 1.015054 +54.0339 0.353059 +55.0542 0.162854 +56.0495 0.120841 +58.995 0.786217 +62.0059 0.145362 +68.0495 0.20737 +69.0447 0.481086 +70.0651 3.258588 +71.049 0.142021 +72.0444 0.318963 +75.0263 0.124359 +81.0447 0.407965 +81.0573 0.139604 +82.0651 0.147051 +84.9839 0.125125 +85.0106 0.522913 +87.0263 15.409414 +96.0444 0.195518 +98.0601 1.194207 +99.0441 0.485865 +100.0392 0.178896 +108.9839 0.164122 +113.0294 0.1236 +114.0372 100 +115.0212 0.17817 +116.0529 0.130075 +116.0707 0.135532 +126.0371 0.280871 +126.055 0.307902 +127.0414 0.224849 +128.0527 0.303916 +136.0078 0.258805 +142.0322 3.643245 +144.9607 0.212756 +147.9949 0.28797 +151.0183 0.481536 +155.0605 0.326017 +156.9607 1.942915 +158.9762 0.277255 +160.0427 14.839149 +162.0107 0.513067 +162.9712 0.121189 +163.0183 0.501116 +164.0011 0.129549 +170.9762 0.89142 +171.9715 2.708854 +172.9552 0.1163 +172.9669 2.087953 +177.0339 0.157282 +180.0209 0.119625 +183.9717 14.395999 +185.9872 2.924307 +190.0291 0.719684 +192.0208 0.117336 +195.9717 12.214306 +197.9873 37.501249 +201.9822 0.170933 +209.9873 4.579977 +210.9824 0.151869 +211.9666 31.304942 +212.9982 0.418776 +213.9822 8.154665 +215.9984 0.221509 +219.032 0.183987 +224.9981 0.92707 +227.9976 0.186269 +231.0318 0.143692 +237.9822 1.028504 +239.9979 0.787048 +240.9932 0.143261 +255.9927 1.664043 +264.993 0.177532 +267.009 0.338953 +268.9882 0.387006 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01721199993198752 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0873 +# NumPeaks = 133 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +50.0151 17.281755 +51.0229 9.448016 +52.0182 2.566618 +52.0307 0.786131 +53.0022 1.008102 +53.0386 7.452268 +54.0339 0.583594 +55.0178 0.683167 +61.0072 1.71864 +62.0151 6.482845 +63.0229 16.785146 +64.0182 1.115285 +64.0307 0.483394 +65.0022 1.780708 +65.0386 12.964028 +66.0099 0.450552 +66.0464 1.878208 +67.0416 0.166577 +74.0151 6.162639 +75.0229 19.212194 +76.0181 5.23704 +76.0307 11.648549 +77.0385 18.871223 +78.0338 3.226649 +78.0464 7.478876 +79.0179 0.458844 +79.0416 0.597529 +79.0542 0.169625 +80.0494 0.157985 +81.0335 1.691283 +86.015 1.358087 +87.0229 5.13095 +88.0182 1.783548 +88.0307 1.60211 +89.0385 20.413154 +90.0339 1.155106 +90.0464 2.71702 +91.0542 4.633881 +92.0495 0.176183 +94.0413 0.849423 +95.0491 22.740565 +96.0444 2.19035 +98.015 2.291719 +99.0229 4.615856 +100.0307 1.273947 +101.0386 1.596533 +102.0338 4.94034 +102.0464 11.456191 +103.0417 1.223215 +103.0542 2.121173 +104.0494 5.422209 +105.0447 16.720025 +111.0229 0.903524 +113.0385 16.767034 +114.0338 3.143264 +114.0464 2.033525 +115.0542 18.247019 +116.0494 1.795251 +117.0572 1.073416 +119.0492 1.271424 +120.0444 0.848694 +121.0398 0.433216 +124.0308 0.560368 +125.0386 7.386964 +126.0464 26.574518 +127.0417 1.372319 +127.0542 10.867741 +128.0494 1.783605 +128.062 9.066277 +129.0447 6.135112 +130.0401 2.973852 +132.0443 0.223699 +132.0572 0.145977 +137.0386 6.47953 +138.034 1.33345 +138.0464 2.841285 +139.0542 22.623143 +140.0494 15.859132 +141.0574 0.260295 +141.0698 0.207175 +143.0493 1.286696 +145.0648 4.720872 +146.06 0.649068 +149.0386 1.969969 +150.0464 43.917897 +151.0417 1.662292 +151.0542 20.684242 +152.062 100 +153.0573 4.671856 +153.0697 1.620103 +154.0651 2.413 +155.0603 11.657373 +157.0523 0.149361 +161.0386 2.7292 +162.0464 7.915446 +163.0542 37.040071 +164.0494 13.80174 +164.0616 4.327588 +165.0575 0.66233 +165.0699 4.571284 +166.0652 3.188397 +167.073 0.90288 +168.0569 1.864132 +169.0648 44.704581 +170.06 2.669655 +175.0414 1.025283 +176.0494 0.381667 +177.0573 18.171733 +178.0651 13.5721 +179.0604 19.902029 +179.0718 1.691786 +180.0559 0.732735 +180.0809 0.473128 +183.0683 0.151984 +183.08 0.253399 +188.0494 7.493853 +189.0573 1.385186 +190.0651 3.791953 +191.0602 0.607509 +191.073 0.998443 +192.0679 0.544051 +193.052 0.467037 +194.0363 1.700105 +194.06 1.543979 +196.0519 0.553966 +196.0759 0.459833 +203.0607 0.184332 +204.0555 1.363204 +204.0681 0.622487 +205.0761 6.367388 +207.0678 0.143122 +211.0629 0.137442 +221.0472 0.43505 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03478799999356852 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0728 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +65.9986 0.143469 +68.0143 0.226602 +140.0506 0.156943 +146.0246 0.132776 +155.0251 0.131051 +166.0662 3.124408 +181.0536 0.287539 +182.0612 0.201507 +194.0611 30.523491 +195.0563 2.222768 +196.0644 0.156157 +205.0525 0.293447 +206.0612 2.227325 +207.0565 0.581466 +207.069 0.577063 +208.0642 0.168402 +209.0482 0.552658 +210.0559 0.686118 +221.048 0.132185 +222.0561 90.972642 +223.0518 0.3385 +223.0638 2.739689 +224.0718 1.530199 +232.0638 0.271148 +235.0509 0.712602 +236.0588 0.691966 +251.0463 1.748811 +252.0541 100 +253.0618 4.367802 +278.057 0.904136 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03478799999356852 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0728 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +50.0036 0.54163 +64.0193 0.818723 +65.0145 0.413332 +65.9985 0.940911 +68.0143 0.353385 +76.0193 0.415554 +90.0349 1.810634 +92.0143 0.415675 +101.0396 4.109821 +113.0398 0.109705 +115.0553 3.025825 +117.0346 0.815576 +118.03 0.309199 +125.0397 0.347114 +139.0555 0.114876 +140.0505 0.558912 +141.0346 2.787136 +146.0249 0.343292 +152.0507 0.402082 +155.0254 0.62752 +164.0507 0.748739 +165.0586 0.821231 +166.0662 100 +167.0501 0.454997 +177.0584 0.353401 +178.0662 0.340662 +181.0534 0.735991 +182.061 0.347159 +191.0614 0.119022 +192.0456 0.474626 +193.0531 0.36012 +194.0612 89.549907 +195.0562 2.339572 +205.0533 3.328463 +206.0611 3.445728 +207.0692 0.140032 +209.0484 0.332722 +210.056 0.935174 +219.0564 0.104711 +221.0482 0.918264 +222.0561 31.509011 +223.0638 0.13095 +224.0718 2.344643 +232.0641 0.11271 +235.0514 0.100556 +251.046 1.251492 +252.054 2.208628 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03478799999356852 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0728 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +50.0036 0.118606 +64.0193 0.314766 +65.0146 0.262795 +65.9986 0.459143 +68.0143 0.256716 +101.0396 0.819856 +115.0555 0.348535 +117.0347 0.370544 +140.0508 0.282944 +141.0346 0.598758 +146.0247 0.227926 +152.0509 0.294181 +155.0253 0.702525 +164.0508 0.247814 +165.0583 0.384665 +166.0663 37.563995 +167.05 0.432385 +177.0588 0.209748 +178.0661 0.307321 +181.0535 0.646864 +182.0611 0.501993 +192.0457 0.265438 +193.053 0.230195 +194.0612 100 +195.0563 3.582061 +205.0532 2.012061 +206.0612 5.413578 +207.0564 0.389691 +207.0688 0.511088 +209.048 0.778349 +210.0559 1.202551 +221.0482 0.72506 +222.0562 96.552251 +223.0516 0.319844 +223.064 1.340297 +224.0717 3.825686 +232.0642 0.202358 +235.0508 0.513116 +236.0592 0.296955 +248.0597 0.217517 +251.0463 3.108133 +252.0541 24.175902 +253.0614 0.582301 +278.0568 0.633143 + +# SampleName = Norephedrine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 +# InChIKey = DLNKOYKMWOXYQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +50.0152 5.383949 +51.023 15.486363 +52.0308 0.80114 +53.0022 2.784623 +53.0386 2.515122 +53.9975 0.566323 +56.0495 1.15404 +57.0573 0.780291 +62.0151 1.761421 +63.023 17.669459 +65.0386 100 +66.0464 0.242228 +67.9893 0.701778 +74.0151 0.852617 +75.023 1.524384 +76.0307 1.294247 +77.0386 6.455596 +78.0465 2.079441 +79.0542 0.701277 +80.0495 0.234668 +81.0335 0.651327 +87.023 0.963367 +89.0386 23.791183 +90.0465 1.154078 +91.0543 96.683063 +92.0495 0.20921 +92.0621 0.135258 +93.0573 0.646368 +95.0492 6.467418 +102.0464 2.322323 +104.0495 5.25602 +105.0448 5.766464 +114.0466 0.62485 +115.0543 47.239586 +116.0621 1.125842 +117.0574 5.194846 +118.0651 6.70256 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03478799999356852 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0728 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +50.0036 44.259392 +64.0193 16.263784 +65.0033 2.916719 +65.0145 4.016288 +65.9986 25.536243 +76.0193 4.421097 +90.0348 41.472296 +101.0396 100 +113.0397 39.942986 +115.0554 43.402353 +125.0398 13.967623 +129.0346 3.513771 +138.035 2.677202 +141.0348 3.659369 +164.0505 4.567082 +166.066 3.749854 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03478799999356852 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0728 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +50.0036 21.986023 +52.0192 0.9076 +64.0193 13.238937 +65.0033 2.718048 +65.0145 2.649142 +65.9985 9.861084 +74.0037 1.228551 +76.0193 3.632625 +90.0349 51.139027 +101.0396 100 +113.0397 24.769677 +115.0554 71.380921 +117.0347 3.463212 +125.0396 12.516639 +129.0346 5.935691 +140.0507 4.109615 +141.0347 17.470632 +164.0506 11.516097 +166.0662 33.778786 +177.0587 0.856259 +192.0459 0.871711 + +# SampleName = Norephedrine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 +# InChIKey = DLNKOYKMWOXYQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +50.0151 0.135804 +51.0228 0.488378 +53.0022 0.273588 +53.0386 0.845019 +56.0495 3.246576 +57.0335 0.289921 +57.0573 0.594867 +63.0228 0.593733 +65.0386 10.843758 +77.0386 1.899489 +78.0464 0.493531 +79.0542 0.829753 +89.0386 2.370962 +91.0543 100 +92.062 0.687672 +93.0574 0.40023 +93.07 0.125142 +95.0492 2.238976 +102.0465 0.520702 +103.0542 0.238554 +104.0495 4.830788 +105.0448 1.288584 +105.0698 0.487574 +106.0653 0.428847 +115.0543 85.941103 +116.0621 4.924468 +117.0574 0.587037 +117.0699 6.438195 +118.0652 14.22662 +119.073 3.950801 +134.0964 0.252511 + +# SampleName = Chlortetracycline +# InChI = InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31) +# InChIKey = DHPRQBPJLMKORJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017375999959767796 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.107 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000111011111010101010101011010110011010010001100010110100111111110111110111111111111000000000000000000000000000 +50.0035 15.93555 +51.024 1.357102 +53.0031 2.681169 +55.0189 3.00716 +59.0139 1.443742 +63.024 30.411151 +64.0192 1.700079 +65.0033 52.442519 +65.0397 26.393605 +65.9985 100 +67.0189 8.432297 +68.0142 5.555097 +68.9982 28.997016 +73.0085 6.705883 +75.0242 2.791962 +79.0189 4.798554 +79.0553 2.41782 +81.0346 7.791846 +83.0503 1.899694 +84.0091 4.911996 +89.0032 13.434362 +89.0397 20.040359 +90.0349 3.056869 +91.0189 14.057048 +93.0345 28.338177 +95.0137 2.969138 +95.0503 1.908264 +96.0091 4.957498 +101.0396 2.331492 +103.0189 2.734306 +108.0217 8.139341 +109.0294 6.228583 +113.0396 7.748837 +117.0347 13.890001 +121.0295 2.852891 +124.98 9.027091 +126.9955 5.445394 +134.0245 4.849198 +137.0397 6.511722 +139.0554 2.404731 +141.0346 7.890952 +167.0498 1.81243 +169.0295 2.449921 +182.0368 1.350869 +183.0452 1.290252 + +# SampleName = Nigericin +# InChI = InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43) +# InChIKey = DANUORFCFTYTSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01300400003856339 +# MSLevel = MS2 +# IonizedPrecursorMass = 723.4689 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010001000001000000000110000011101001010000011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +55.0189 11.648311 +57.0346 100 +58.006 15.704298 +59.0138 7.731898 +59.0502 0.944224 +61.9883 0.496939 +65.0396 0.706676 +69.0346 5.760017 +71.0139 6.452557 +71.0503 21.22584 +72.0218 0.629502 +73.0296 14.717663 +79.0552 0.625562 +80.0268 0.345024 +81.0345 3.882693 +83.0503 7.866605 +84.0216 0.900365 +85.0295 23.218636 +85.0658 5.095462 +87.0451 75.888299 +93.0347 0.834894 +93.071 0.809865 +94.0424 0.690164 +95.0502 9.125551 +97.0658 11.733828 +99.0451 13.194169 +99.0815 4.653623 +101.0607 29.766907 +105.071 0.779157 +107.0502 5.292859 +109.0658 14.440137 +111.0452 4.91145 +111.0815 22.902813 +113.061 1.752988 +113.0972 2.770331 +120.0581 0.685297 +121.0659 8.685392 +122.0373 0.461422 +123.0816 12.13963 +125.061 1.656694 +125.0972 5.067015 +127.0767 0.841441 +133.0663 0.608181 +133.1023 0.650418 +134.074 0.401108 +135.0816 12.468431 +136.0532 0.589467 +137.0606 3.171092 +137.0973 2.536549 +139.0766 2.021186 +141.0923 1.927152 +147.0817 0.601228 +149.0971 4.453735 +151.0763 2.857644 +151.113 2.53035 +153.0922 4.086115 +161.0967 0.64897 +163.1128 0.942602 +165.1285 0.658066 +175.113 1.962726 +177.1285 0.980726 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026996000030976575 +# MSLevel = MS2 +# IonizedPrecursorMass = 470.0339 +# NumPeaks = 139 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +50.0151 0.584225 +51.0229 0.987466 +52.0183 1.125669 +53.0022 2.078101 +53.0386 30.487514 +53.9975 0.243339 +54.0339 2.521629 +55.0543 3.217522 +56.0496 0.62523 +57.9872 1.02183 +58.995 26.393288 +59.9665 2.280861 +61.0072 0.190709 +62.0059 2.571913 +62.0151 0.912926 +63.023 5.740415 +64.0182 0.903963 +65.0387 1.024694 +67.0417 0.74102 +68.0131 0.337338 +68.0495 0.336074 +69.0448 2.21414 +70.0652 32.883035 +70.995 0.710084 +71.0492 0.862014 +72.0028 0.182018 +72.0808 0.250014 +72.984 21.23097 +74.0151 37.732607 +75.0229 7.003789 +75.0263 0.858227 +76.0181 0.727733 +77.0022 0.938786 +78.0338 0.150738 +79.0291 0.188865 +80.0495 2.740535 +81.0336 0.245618 +81.0447 2.505761 +81.0573 0.848464 +82.0652 0.309754 +82.945 2.929836 +83.9761 0.319168 +84.984 3.270497 +85.0107 5.96101 +86.0059 0.290712 +86.0151 0.544547 +86.9633 23.643082 +87.0264 44.770251 +88.0182 4.211141 +89.0386 2.639305 +90.0465 0.257397 +92.0257 0.983684 +92.0495 0.235127 +93.0448 0.670865 +94.0652 0.785482 +95.0493 0.226097 +96.9841 12.446448 +97.9793 2.577731 +97.9918 0.549291 +98.0151 0.27279 +98.0601 0.341446 +98.9997 2.29421 +99.0106 0.168051 +99.023 3.211536 +100.0183 6.365281 +100.0215 0.7078 +100.0307 0.734767 +101.0259 0.214486 +101.0386 0.141669 +102.0341 0.183129 +104.0496 0.316903 +105.045 0.206385 +106.945 6.496709 +108.984 100 +109.9918 4.064631 +112.0181 0.660408 +112.0217 0.751333 +112.9789 0.560567 +113.0259 0.590244 +113.0295 0.330894 +114.0339 40.809522 +114.0374 17.644279 +115.0418 0.599346 +115.0542 0.314336 +116.0494 0.976732 +118.0288 1.518046 +118.9452 0.236583 +120.9608 0.882038 +120.984 2.762823 +121.9793 1.573966 +121.9919 2.204927 +122.9997 3.567725 +123.995 10.548148 +126.0339 0.885931 +126.9946 0.920931 +127.0417 4.321482 +128.0023 1.153799 +128.0495 1.940674 +129.0447 1.112569 +130.9451 1.798129 +132.0444 0.660001 +132.9607 5.994637 +134.9995 0.158126 +135.9952 1.15661 +136.0076 3.134358 +137.0027 0.27021 +139.006 0.694049 +140.0495 0.621424 +142.0055 0.917891 +144.9607 8.562514 +145.9685 0.329682 +147.9949 16.60989 +149.0028 20.142997 +150.0108 0.272623 +151.0186 1.889514 +154.0054 0.237014 +154.0401 0.84506 +155.0009 0.242147 +155.0604 0.346661 +156.9608 90.269792 +157.956 2.989567 +158.9763 1.148432 +161.0028 0.289237 +162.0108 0.654394 +162.9712 2.521318 +163.0184 0.31831 +164.0011 4.37495 +164.0262 0.291785 +166.0054 1.538869 +167.0134 0.699235 +168.0681 0.194228 +170.9639 0.716357 +171.9715 1.568871 +172.967 25.260384 +183.9718 5.546517 +185.9874 0.608027 +189.0216 0.202875 +195.9718 1.307333 +197.9874 0.217661 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03825199996754236 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0845 +# NumPeaks = 256 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +50.0151 8.985007 +51.0229 4.954048 +52.0182 2.254302 +52.0308 0.731193 +53.0022 2.660944 +53.0386 4.315027 +53.9974 1.027793 +56.0495 0.148177 +57.0135 58.289696 +59.0292 11.199001 +61.0072 4.361653 +62.0151 13.61139 +63.0229 63.934615 +64.0182 2.686365 +64.0307 2.01476 +65.0022 1.334057 +65.026 1.367502 +65.0386 4.73785 +66.0338 1.2256 +66.0463 0.313723 +67.0417 1.309792 +67.9893 0.305078 +68.9947 3.431973 +69.0135 2.141362 +74.0151 18.222847 +75.004 6.661762 +75.0229 24.506734 +76.0181 4.326532 +76.0307 2.353631 +77.0021 2.700816 +77.0385 6.890635 +78.0338 9.012295 +78.0464 1.715965 +79.0178 0.602482 +79.0417 1.497032 +79.0542 1.398228 +80.0495 0.643058 +81.0135 9.656796 +81.0335 0.864346 +82.0213 0.72818 +83.0291 100 +84.037 0.834552 +85.0071 1.346902 +86.0151 7.269608 +87.0229 16.951096 +88.0119 2.367868 +88.0182 6.145993 +88.0307 6.223149 +89.0386 30.081205 +90.0338 2.425427 +90.0464 1.760775 +91.0417 0.723004 +91.0542 0.616363 +92.0057 2.652761 +92.0256 0.202451 +92.037 1.816654 +92.0493 0.291557 +93.0135 15.522745 +93.0447 0.99321 +94.0214 2.175685 +95.0291 1.278323 +95.0491 10.462016 +96.0443 5.750199 +98.0151 75.768356 +99.0041 2.728275 +99.0229 43.719696 +100.0181 4.134519 +100.0308 1.150464 +101.0197 1.043464 +101.0386 1.811338 +102.0339 1.80312 +102.0464 2.532929 +103.0291 0.671085 +103.0416 0.321302 +103.0542 1.368964 +104.0494 1.698264 +105.0135 2.53289 +105.0447 8.62888 +106.0213 4.604387 +106.0651 1.517866 +107.0292 16.461068 +108.0369 3.433678 +109.0448 21.755341 +110.015 1.418727 +111.0229 4.270882 +112.012 1.839838 +112.0182 2.627608 +112.0308 1.505101 +113.0386 35.959072 +114.028 1.472819 +114.0338 11.726193 +114.0464 0.906317 +115.0416 2.658529 +115.0542 2.108824 +116.0495 0.696028 +117.0134 1.503434 +117.0572 0.347982 +118.0213 1.418157 +118.0525 0.349155 +119.0101 0.321773 +119.0292 0.955178 +119.0492 1.55799 +120.0206 0.250519 +120.0369 0.836042 +120.0444 0.772213 +122.015 2.252529 +123.0103 1.569662 +123.0229 4.530217 +123.0352 2.475389 +124.0182 5.125144 +124.0556 0.307481 +125.0198 4.19051 +125.0386 4.919851 +126.0464 13.916995 +127.0354 2.177488 +127.0416 2.529495 +127.0542 7.81151 +128.0495 5.5454 +128.062 0.892862 +129.0447 7.117723 +130.0401 1.510773 +131.0292 15.736218 +132.0189 1.830029 +132.0243 2.879116 +132.037 4.434803 +132.0444 0.864832 +133.0264 0.246195 +133.0323 0.654888 +133.0448 3.381699 +134.0401 0.782249 +135.0229 0.217085 +135.0478 1.259633 +136.0188 0.171949 +136.0315 1.304547 +136.0431 0.175567 +137.0387 4.479777 +138.0276 3.586685 +138.0338 7.256899 +139.023 0.355201 +139.0417 3.860153 +139.054 2.424295 +140.0495 26.152458 +141.0135 1.705384 +141.0259 1.524024 +141.0447 0.718373 +141.0571 0.315974 +142.0213 1.217792 +142.0526 0.748192 +143.0105 1.935782 +143.0292 2.883822 +143.0363 0.342886 +143.0489 1.210499 +144.0246 0.379551 +144.0369 1.219641 +144.0446 0.272303 +145.026 2.179444 +145.0323 0.33258 +145.0648 3.656725 +146.0151 1.492584 +146.0402 0.614113 +146.06 1.232309 +147.0103 2.103782 +147.0231 0.881897 +147.0353 0.977318 +148.0181 3.506481 +148.0305 1.045337 +149.0197 1.190669 +150.0151 0.593274 +150.034 1.04366 +150.0475 0.293549 +151.0354 2.478775 +151.0417 1.212902 +152.0494 3.903579 +153.0446 1.457739 +153.0573 7.363676 +154.0652 4.394293 +155.0291 3.984559 +155.0604 10.985013 +156.0181 0.809703 +156.0244 1.293994 +156.037 1.020558 +156.0434 0.232378 +157.0262 0.306285 +157.0448 4.87206 +157.0522 2.856929 +158.0401 16.558775 +159.0479 0.682745 +159.0552 0.363105 +160.043 0.360489 +161.0197 1.26893 +161.0396 0.282182 +162.0275 3.666861 +162.034 1.896875 +163.0227 0.769597 +163.0356 0.295398 +163.0417 0.990283 +164.0307 0.314075 +164.0494 5.164734 +165.0383 0.314929 +165.0445 2.316907 +165.0568 0.234109 +166.0462 0.656431 +166.0526 6.202026 +167.0295 0.214664 +167.0415 0.691673 +167.0603 0.925714 +168.0244 1.271917 +168.0369 0.634872 +168.0443 0.766645 +169.0257 0.572564 +169.0325 0.956074 +170.0211 1.064048 +170.0401 0.626623 +170.0601 4.207173 +171.0352 0.257092 +171.0482 0.275064 +172.0306 0.24597 +175.0354 1.521203 +176.0305 1.016325 +177.0445 0.24777 +178.0402 0.288198 +179.0604 13.569368 +180.0556 1.135808 +180.0682 0.896991 +181.0257 0.29828 +181.0761 1.563979 +182.0338 0.545671 +182.0402 7.199456 +183.0358 0.212835 +183.048 0.789134 +183.0555 0.301967 +184.0553 0.209959 +186.0276 0.710029 +186.035 0.655269 +186.0592 0.213964 +187.0228 0.620008 +188.0307 0.6841 +188.0506 0.661162 +189.0383 0.927101 +189.0452 0.744213 +190.0454 0.33892 +190.0528 0.172733 +191.0412 1.119787 +193.0325 0.735713 +195.0554 0.250519 +197.0509 0.934844 +200.0307 0.711346 +202.0464 0.295805 +206.0408 0.329013 +207.029 0.758249 +209.0512 0.9351 +210.0588 0.339047 +215.0413 0.774937 +217.0569 0.261915 +228.0492 0.329 +235.0476 0.200203 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03825199996754236 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0845 +# NumPeaks = 112 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +50.0151 0.176703 +68.0494 0.126563 +75.0228 0.186991 +78.0337 1.421288 +79.0416 0.17298 +83.0291 0.255106 +89.0385 0.193163 +96.0443 2.542248 +106.0651 0.468542 +109.0448 24.973691 +110.0599 0.155608 +119.0291 0.631016 +121.0396 0.743648 +137.0397 0.143472 +139.0353 3.191659 +140.0492 0.540045 +142.0526 0.146377 +147.0352 3.123297 +154.0651 0.445666 +155.073 0.40608 +157.0445 0.246011 +159.0416 14.817792 +164.0493 0.556005 +166.0652 0.221128 +167.0604 0.603926 +167.0728 0.701516 +175.0603 0.576912 +177.0509 0.29372 +179.0599 0.131588 +180.0681 0.881616 +181.076 8.365243 +182.0838 5.007719 +183.0677 0.211911 +184.0557 10.640434 +185.0447 0.187382 +185.0635 0.14487 +185.071 0.349185 +186.0587 0.854034 +188.0506 0.482572 +189.0384 0.343552 +190.0461 0.189553 +191.0602 2.793445 +192.0681 1.956608 +193.0762 0.32358 +195.0554 1.043879 +197.0507 0.189735 +202.047 0.18747 +202.0668 0.134884 +203.0541 0.25095 +204.0619 0.802545 +207.0417 0.137424 +208.063 0.301003 +209.0445 0.560478 +209.071 7.70038 +210.0588 3.904011 +210.0788 16.239963 +211.0666 11.294622 +212.0319 0.209698 +212.0505 1.048 +212.0744 0.528832 +213.0658 0.3212 +213.0822 0.180257 +214.0451 0.455348 +214.054 0.213417 +215.0412 0.230436 +216.0492 1.486096 +216.0617 0.4054 +217.0571 0.708865 +219.0554 1.875601 +219.0663 0.185725 +220.051 0.15495 +221.0508 0.600846 +224.0678 0.287303 +227.0812 0.128526 +229.0576 0.441177 +229.0768 0.414277 +230.065 0.983036 +231.0728 5.3685 +232.0568 0.973132 +234.0524 2.636673 +235.0478 0.66148 +235.0602 0.320772 +236.0556 23.083169 +237.0392 1.255849 +237.0651 0.430046 +238.054 0.346105 +239.0614 11.956112 +241.0571 4.284459 +244.044 0.509211 +245.0516 0.152525 +248.0556 0.132992 +249.0633 1.704022 +250.0711 0.888141 +251.0428 0.697087 +251.0789 1.435177 +252.063 0.940756 +257.0522 1.084277 +257.0718 0.164749 +258.0599 1.931016 +259.0678 18.619745 +260.0562 0.246176 +261.0633 0.966227 +262.055 0.367646 +263.0426 1.650787 +264.0504 100 +265.0538 0.193047 +268.0452 0.1716 +277.0582 2.941791 +277.0781 0.664113 +278.0659 1.224577 +279.0738 29.411331 +281.0531 0.536578 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +50.0151 14.148392 +51.0229 8.009317 +52.0182 0.541208 +52.0308 0.214222 +53.0386 6.554239 +55.0179 0.50383 +61.0073 0.960826 +62.0151 3.160538 +63.0229 13.542977 +64.0308 1.021509 +65.0022 1.543096 +65.0386 2.185635 +66.0464 1.531191 +72.9839 1.188927 +74.0151 11.281675 +75.0229 30.835328 +76.0181 2.366936 +76.0307 10.347865 +77.0385 15.075657 +78.0338 0.612074 +78.0464 5.869356 +79.0179 0.24265 +81.0335 1.133691 +84.9839 0.251622 +86.015 1.832676 +87.0229 5.504263 +88.0182 1.616982 +88.0307 1.881165 +89.0386 9.990322 +90.0464 1.741698 +91.0543 0.940901 +92.0256 0.46446 +94.0413 0.813151 +95.0491 17.85746 +98.0151 5.267686 +99.0229 13.46624 +100.0182 1.195544 +100.0307 3.768298 +101.0386 3.958876 +102.0338 3.192493 +102.0464 12.461691 +103.0416 1.263146 +103.0543 1.342723 +104.0495 0.563147 +105.0447 14.907514 +111.0229 1.452119 +113.0385 8.338302 +114.0339 2.120707 +114.0465 0.995506 +115.0542 5.09373 +116.0495 0.504268 +117.0572 0.740478 +117.0704 0.11286 +118.0412 0.425895 +119.0492 3.126824 +120.0444 0.724632 +122.9994 0.397304 +123.0229 1.76558 +124.0307 1.70142 +125.0386 18.767436 +126.0464 31.64927 +127.0417 6.264178 +127.0542 5.99529 +128.0495 10.266238 +128.062 2.829381 +129.0447 11.714033 +129.0573 1.578442 +130.0289 0.247886 +130.04 2.892825 +130.0651 0.516761 +132.0441 0.135746 +137.0386 4.602801 +138.0339 0.950476 +138.0463 1.217667 +139.0543 3.237733 +140.0495 6.321486 +141.0573 0.848685 +143.0492 3.274028 +145.0648 2.627582 +146.06 2.372456 +147 0.186098 +149.0386 5.149304 +150.0464 100 +151.0417 5.163432 +151.0542 19.763417 +152.0495 13.195075 +152.062 50.070546 +153.0447 2.337184 +153.0573 8.709609 +153.07 0.473889 +154.0652 1.303478 +155.0494 0.674242 +155.0603 7.58346 +157.0523 0.491864 +161.0385 0.242335 +163.0542 0.80355 +164.0495 5.157677 +165.0573 0.244981 +167.0492 1.425923 +168.0437 0.143257 +168.0569 0.716408 +169.0648 54.276607 +170.06 6.978879 +174.011 0.303054 +175.0417 3.006931 +176.0495 4.242982 +177.0573 44.278778 +178.0651 47.879268 +179.0604 21.548464 +179.0724 5.607636 +180.0558 1.69462 +180.0807 0.645552 +181.052 0.204884 +183.0806 0.532131 +185.0473 0.877807 +185.0595 1.071719 +186.0227 0.127511 +188.0495 0.535495 +194.0601 3.397923 +196.0756 0.518276 +204.0557 3.792453 +209.0471 0.862621 +211.0629 0.128452 +212.0262 0.181655 +213.0341 0.221817 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015276000056019257 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0884 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +65.0146 1.265594 +65.9986 1.264397 +68.0018 0.277129 +89.0147 0.394867 +90.0225 0.846008 +92.0255 0.788571 +93.0095 0.324447 +95.0252 1.684812 +102.0225 0.422967 +105.0333 0.634186 +106.0174 6.581458 +114.0224 0.308234 +115.0305 0.38519 +116.0256 0.109634 +118.0174 0.292477 +120.0093 0.606105 +129.0334 12.88749 +130.0175 0.138078 +132.0205 0.857824 +133.0283 19.107273 +134.0124 0.563719 +136.0157 0.387093 +145.0284 0.764528 +147.0202 1.181634 +149.0232 3.180376 +156.0207 1.931099 +157.0284 52.575068 +158.0363 0.668069 +160.0155 10.939238 +161.0235 0.235844 +173.0233 3.959706 +185.0235 0.11936 +188.0103 0.255938 +191.062 0.413787 +192.0459 0.472068 +194.0613 0.123392 +205.0651 0.277011 +206.0488 0.301421 +216.0574 0.239084 +217.0412 0.22086 +218.0727 0.12374 +219.0567 2.859987 +232.0522 0.206968 +233.0599 1.267933 +234.0439 0.300369 +234.068 0.397021 +235.0516 1.281948 +244.0518 0.546346 +245.0605 0.107065 +260.0467 2.728076 +261.0544 0.446638 +262.0627 100 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0819 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +69.0346 39.329284 +71.0503 100 +73.066 0.278834 +75.0241 1.591644 +77.0396 0.316012 +93.0345 2.703619 +99.0453 0.621376 +107.0502 5.228541 +108.0219 0.407649 +119.0141 0.413814 +121.0296 49.23038 +134.0374 18.369907 +135.0453 1.178484 +147.0087 8.23248 +147.0817 5.864302 +149.0971 1.984628 +165.0192 2.991982 +175.0764 1.182314 +177.0922 1.222294 +179.0349 0.489198 +190.9984 2.704366 +193.0868 0.418485 +221.0822 0.570279 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 306 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +53.0022 1.968691 +53.0387 0.284701 +54.034 0.259915 +55.0179 0.70786 +55.0543 0.915849 +56.0495 23.023388 +57.0573 9.080686 +58.0652 12.239628 +65.0386 1.457728 +67.0417 0.319834 +67.0542 0.340722 +67.9892 0.308907 +68.0495 3.326734 +69.0448 0.344422 +70.0652 65.781661 +71.0729 1.488693 +72.0808 46.705501 +80.0495 0.330362 +82.0288 1.143728 +82.0652 1.713813 +83.0492 1.164197 +83.0605 1.156198 +84.0808 51.239835 +85.0887 1.867733 +86.0965 10.804781 +89.0386 1.510648 +91.0547 0.151596 +92.0496 0.230582 +93.0336 0.258753 +96.0809 1.072864 +97.0761 1.873056 +98.0839 0.399528 +98.0966 1.110556 +99.0918 0.808595 +103.0542 0.720866 +104.0495 0.824078 +107.0292 0.26181 +109.0449 4.681308 +110.0404 0.213428 +111.0917 0.706257 +112.0995 0.776679 +115.0417 0.166698 +115.0543 2.277606 +116.0496 5.661774 +117.0573 1.683255 +118.0652 0.254703 +120.0446 0.270459 +121.045 0.32488 +122.0402 1.165402 +124.0559 1.050252 +127.0542 0.322018 +128.0495 2.058417 +128.0621 3.194889 +129.0448 0.269669 +129.0575 0.980547 +129.0699 2.037778 +130.0653 2.888373 +131.0605 2.26591 +132.0683 0.78895 +132.0809 0.267568 +133.0448 1.98433 +134.0401 2.741839 +134.0601 4.555521 +135.048 17.446465 +136.0559 17.231137 +137.051 0.329827 +137.0637 0.415956 +140.0496 0.714393 +141.0447 0.356637 +141.0576 1.716712 +142.0653 2.701965 +143.0606 1.856636 +143.0729 0.241576 +144.0445 0.303247 +144.056 1.540567 +144.0809 0.381862 +145.0649 0.201372 +146.0404 1.239508 +146.0528 1.19524 +146.0604 0.286223 +147.048 2.382784 +147.0604 1.891945 +148.0558 13.272352 +149.0511 1.403921 +149.064 1.659272 +150.0354 0.258392 +150.059 1.059248 +150.0715 1.731225 +151.0429 0.677534 +151.0668 1.091077 +152.0509 1.345047 +152.0747 0.751323 +154.0655 9.588471 +155.0604 6.44854 +155.0729 2.242943 +156.0683 10.341046 +156.081 2.934138 +157.0522 0.196345 +157.0762 2.172974 +158.0403 0.811713 +158.06 0.345275 +159.0482 0.736785 +159.0605 0.197069 +160.0433 0.342685 +160.0559 2.256193 +161.0512 4.926211 +161.0637 2.888795 +162.0351 6.219041 +162.0456 1.340717 +162.0593 2.175577 +162.0714 4.840831 +163.043 2.877917 +163.0667 3.987273 +164.0507 1.927257 +166.0656 0.688466 +167.0604 0.249606 +167.0732 1.109012 +168.0683 1.955096 +168.0809 1.165493 +169.0522 0.856465 +169.0762 10.179372 +170.0602 1.172902 +170.084 0.247788 +170.0967 0.391353 +171.0552 0.349355 +171.0919 1.665506 +172.0558 5.657554 +173.0517 1.273405 +173.0637 3.134415 +173.0711 0.278541 +174.0351 2.109362 +174.0592 8.664508 +174.0714 11.319777 +175.0435 1.191594 +175.0668 14.271804 +175.0789 4.906225 +176.0508 7.642835 +176.0746 27.079591 +177.0463 0.269945 +177.0586 2.784376 +177.0827 1.287298 +178.0303 0.350922 +178.054 0.904666 +178.0663 1.10979 +179.0382 0.223693 +179.0618 0.891687 +180.0457 2.628012 +180.0809 1.089566 +181.0764 1.768105 +182.0602 1.611839 +182.0841 6.957328 +183.0557 0.338353 +183.0681 1.685042 +183.0917 2.418511 +184.0634 8.108266 +184.0755 1.627413 +185.0513 1.527644 +185.0636 2.875517 +185.0713 4.797574 +186.0591 1.113225 +186.0714 1.52587 +187.0432 1.491831 +187.0668 9.410482 +187.0798 0.895489 +188.0143 0.791165 +188.0381 0.871321 +188.0508 5.509367 +188.0745 2.574932 +188.087 2.003107 +189.046 53.517271 +189.0824 9.543473 +190.0414 1.49811 +190.0538 5.813802 +190.0662 1.255752 +190.0905 0.646333 +191.0617 4.941684 +191.0982 0.325558 +192.0695 0.308366 +193.0764 0.294581 +195.0562 0.395141 +195.0919 1.439442 +196.0632 0.708265 +196.0999 0.699667 +197.0711 3.517844 +197.0943 0.184775 +197.1076 1.509383 +198.0793 0.381206 +198.0919 0.356158 +199.0666 0.788312 +199.0796 0.316047 +200.0505 2.376993 +200.0591 0.307161 +200.0747 1.108956 +200.087 0.704347 +201.0585 6.016469 +201.0652 0.366214 +201.0825 4.77191 +202.03 5.167755 +202.0541 3.138573 +202.0665 18.770954 +202.09 3.367241 +203.0617 100 +204.0696 29.426341 +205.0774 14.166031 +206.0841 0.382364 +207.0917 0.610382 +208.087 1.02625 +209.0713 1.909256 +209.1073 0.805549 +210.0426 1.055772 +210.0788 1.145153 +210.1026 0.722124 +210.1149 0.190365 +211.0671 0.205684 +211.087 1.415544 +212.0825 0.274325 +213.0593 0.21392 +213.0823 0.654984 +214.0666 0.926865 +214.09 0.194594 +215.0253 21.760519 +215.0617 11.123169 +215.0981 1.740381 +216.0333 2.881363 +216.0697 6.642483 +216.0821 1.016753 +216.0929 0.604213 +217.0411 23.97941 +217.0774 8.393298 +217.0899 1.92984 +217.1136 1.70784 +218.049 0.63848 +218.0851 1.104729 +218.097 0.396429 +219.0929 1.030112 +220.0405 0.671872 +221.0486 0.735501 +221.0721 0.395534 +222.1026 0.213931 +223.0865 1.156327 +223.1228 0.236163 +224.0583 0.992116 +224.0948 0.349825 +225.0661 1.823811 +225.0818 0.246395 +225.1022 2.893073 +227.0619 0.74025 +227.0981 1.740575 +228.0692 0.228531 +228.0812 0.183644 +229.0412 1.794801 +229.0775 17.563151 +230.0493 1.232321 +230.0726 0.774688 +230.0852 3.450983 +231.0567 3.717176 +231.093 9.255679 +232.0884 0.22399 +233.0361 1.462184 +233.0468 0.191114 +234.0442 1.701174 +235.0519 4.729397 +235.0642 0.771538 +236.0597 0.190726 +236.082 0.70103 +236.1187 0.751628 +237.1024 0.310388 +237.1262 0.220873 +238.0613 0.254933 +238.0979 1.188854 +238.1341 0.28344 +239.0818 0.738771 +241.0771 0.910006 +243.0567 31.593456 +243.0924 3.889999 +244.1006 0.303487 +245.1087 47.09567 +247.0514 1.126355 +252.0764 0.400208 +252.1135 0.22188 +255.0569 0.718343 +256.0516 0.643821 +257.1083 1.209978 +258.0676 11.855884 +258.1042 0.757415 +259.0879 0.671964 +259.124 0.764211 +260.1197 0.209584 +261.0671 2.296686 +264.1134 0.238754 +265.1203 0.229172 +266.0929 0.938054 +270.0669 0.264912 +270.1037 1.307428 +271.0754 17.460807 +272.0831 0.2953 +281.1154 0.242308 +284.1193 0.716093 +285.0911 0.300093 +285.1273 2.377791 +286.0989 29.583676 +289.0853 0.2619 +300.1145 5.739267 +312.1332 0.198607 +342.1614 0.231083 +360.1717 0.696549 + +# SampleName = LSD +# InChI = InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 +# InChIKey = VAYOSLLFUXYJDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03842000000986445 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.207 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001100010010110001111001111110001000011101111001110010011000000011001101100111101111010111111000000000000000000000000000 +197.1072 0.139136 +208.0758 0.124683 +223.1227 0.404361 +251.118 0.131578 +281.1648 6.206744 +293.1645 0.129677 +324.2068 100 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +163.0389 100 +195.0654 0.143015 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011811999968358577 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0689 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +78.0338 1.083086 +96.0444 1.843248 +121.0396 0.274226 +145.026 3.90765 +168.0682 3.187739 +173.0322 0.294976 +179.0604 0.202822 +183.041 0.131852 +190.0463 0.347697 +195.0551 0.179989 +196.0632 6.617108 +197.051 1.596774 +198.0162 0.146243 +210.053 0.169814 +215.0616 0.339869 +217.0573 6.818308 +218.0414 1.149951 +225.046 0.216936 +236.0555 0.181781 +237.0635 2.194956 +238.0475 1.300502 +245.0522 32.027159 +263.0628 1.075793 +264.0505 0.764597 +265.0583 100 +266.0614 0.225095 +283.0689 0.408812 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +214.0428 0.875246 +250.0189 0.326035 +258.0326 13.182525 +294.0093 100 + +# SampleName = Diphenyl-phthalate +# InChI = InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H +# InChIKey = DWNAQMUDCDVSLT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0965 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000100010011110001010100101001111000000000000000000000000000 +50.015 0.29573 +51.0229 1.187269 +53.0386 8.353215 +55.0178 0.567721 +77.0385 16.835353 +81.0335 0.921461 +94.0413 0.57868 +95.0491 24.639298 +105.0335 2.146101 +105.0447 17.751108 +106.0417 0.143555 +141.0698 0.987928 +152.062 1.103833 +153.0699 13.798742 +169.0647 2.073192 +179.0488 0.149295 +181.0647 2.088254 +183.0441 1.989783 +197.0597 7.357698 +207.0439 0.303227 +225.0546 100 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +57.0699 1.233354 +65.0386 0.206327 +149.0235 100 +150.0264 0.137568 +163.0389 0.17774 +167.0341 0.225396 +181.0501 0.236198 +205.0862 13.870356 + +# SampleName = Norephedrine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 +# InChIKey = DLNKOYKMWOXYQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0495 10.862994 +57.0335 1.039744 +77.0385 0.131416 +79.0542 0.428889 +91.0543 8.607185 +93.07 1.667138 +105.0698 0.186904 +106.0652 0.76856 +107.0857 0.116672 +115.0543 33.271804 +116.0622 0.576141 +117.0699 100 +118.0649 0.254553 +119.073 4.213212 +134.0965 63.195743 +135.0804 0.247224 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 141 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +50.0151 4.977557 +51.0229 3.11074 +52.0182 0.128497 +52.0308 0.16609 +53.0386 3.220421 +55.0179 0.151957 +61.0072 0.107073 +62.0151 0.846492 +63.0229 4.145364 +64.0307 0.473726 +65.0022 0.470669 +65.0386 0.598485 +66.0464 0.972098 +72.9839 0.441873 +74.015 2.068458 +75.0229 8.148781 +76.0181 0.876846 +76.0307 3.669896 +77.0385 9.259246 +78.0338 0.378188 +78.0464 2.27719 +79.018 0.106269 +81.0335 0.420255 +86.0149 0.141618 +87.0228 0.710167 +88.018 0.165829 +88.0307 0.348424 +89.0385 5.458312 +90.0465 1.018899 +91.0542 0.828447 +92.0256 0.584227 +94.0413 0.482833 +95.0491 10.077583 +98.0151 0.636489 +98.9996 0.594658 +99.0229 2.626764 +100.0181 0.426922 +100.0306 0.718114 +101.0385 1.626454 +102.0338 1.497521 +102.0464 4.931974 +103.0416 1.014996 +103.0543 0.899006 +104.0495 0.43236 +105.0447 6.886128 +111.023 0.145041 +113.0386 3.468255 +114.0339 0.96438 +114.0465 0.508687 +115.0542 2.489567 +116.0494 0.478211 +117.0209 0.104909 +117.0572 0.796729 +117.0699 0.110395 +119.0492 1.732491 +120.0444 0.482099 +122.9997 0.145495 +123.0229 0.339199 +124.0307 0.101599 +125.0386 8.347462 +126.0464 15.168465 +127.0417 2.602092 +127.0542 5.412649 +128.0495 11.975856 +128.0621 3.051097 +129.0447 5.790007 +129.0573 1.659117 +130.0288 0.475996 +130.04 2.01515 +130.0652 0.471303 +137.0386 2.164831 +138.0339 0.393867 +138.0466 0.733946 +139.0058 0.137448 +139.0543 2.160274 +140.0495 6.785526 +141.0574 1.319325 +143.0493 1.195923 +144.0443 0.148295 +145.0649 2.819943 +146.0601 3.437208 +146.9995 0.108501 +149.0387 2.056281 +150.0465 43.134627 +151.0419 2.13015 +151.0542 25.841789 +152.0495 11.917081 +152.062 75.653486 +153.0447 1.073096 +153.0573 11.626559 +153.0698 3.20847 +154.0651 3.551049 +155.0493 0.788317 +155.0603 7.745081 +156.0444 0.108373 +157.0525 0.389037 +161.0386 0.302919 +161.0469 0.157267 +163.0542 0.797968 +164.0495 5.882064 +165.0572 1.186037 +166.0653 0.18256 +167.0491 0.384873 +168.0567 0.554042 +169.0648 54.758054 +170.0601 6.810219 +173.0152 0.728574 +174.0106 0.864747 +175.0418 0.961233 +176.0495 1.596435 +177.0574 45.971793 +178.0651 100 +179.0604 24.955372 +179.0729 32.68356 +180.0557 1.616262 +180.0807 7.955989 +181.0521 0.339539 +182.0604 0.521106 +183.068 0.328219 +183.0805 0.795981 +184.0758 0.109081 +185.0471 1.386675 +185.0598 0.436252 +186.0233 0.366008 +188.0262 0.354312 +188.0497 0.71292 +190.0651 0.305754 +194.0601 2.526951 +196.0758 1.5424 +200.0262 0.376008 +204.0558 2.332252 +206.0601 0.809856 +207.0677 0.506755 +209.0472 0.664663 +211.0629 1.243096 +212.0261 0.592701 +213.0341 2.93014 +214.0419 2.502715 +216.0212 0.491383 +241.0292 0.110189 +245.0239 0.433411 + +# SampleName = LSD +# InChI = InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 +# InChIKey = VAYOSLLFUXYJDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03842000000986445 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.207 +# NumPeaks = 106 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001100010010110001111001111110001000011101111001110010011000000011001101100111101111010111111000000000000000000000000000 +50.0151 1.458511 +51.0229 2.34969 +53.0386 3.430282 +54.0339 0.563551 +55.0178 1.058983 +56.0494 0.355264 +62.015 0.796429 +63.0229 3.585087 +65.0386 2.292972 +68.0496 0.100587 +74.015 2.162794 +75.0229 5.207425 +76.0307 2.340407 +77.0385 5.142845 +78.0464 3.637614 +86.015 0.590556 +87.0229 1.92233 +88.0307 1.290205 +89.0386 9.411702 +90.0464 0.998275 +91.0542 0.908201 +95.0491 10.059178 +98.0151 1.512008 +99.0229 2.230743 +100.0307 1.021254 +101.0387 1.268337 +102.0464 9.199032 +103.0542 1.945017 +105.0447 6.780384 +113.0385 6.423751 +114.0464 2.108318 +115.0542 13.637739 +116.0495 0.39604 +117.0573 0.555492 +117.0699 0.174575 +119.0492 0.858473 +125.0386 4.73095 +126.0464 27.833044 +127.0542 11.491077 +128.0494 0.792097 +128.062 5.116564 +129.0447 2.847112 +129.0573 0.148862 +130.0654 0.21817 +131.049 0.118259 +132.057 0.905268 +137.0387 1.968758 +138.0464 3.239863 +139.0542 55.195424 +140.0495 8.121687 +140.0619 2.370545 +141.0571 0.437018 +141.0698 0.374718 +143.0492 0.621024 +144.0571 0.113231 +145.0648 5.697933 +149.0385 0.802951 +150.0465 31.675981 +151.0542 16.662551 +152.062 100 +153.0573 3.668428 +153.0699 2.639138 +154.0651 5.536434 +155.0603 15.30994 +156.0573 0.32858 +157.0525 0.138356 +162.0464 2.08583 +163.0542 37.872073 +164.0496 5.836431 +164.062 9.632655 +165.0576 2.85967 +165.0699 7.527208 +166.0652 7.208747 +167.0728 1.428512 +168.057 4.674959 +169.0648 42.759547 +170.0604 0.797614 +176.0621 0.143733 +177.0573 2.886525 +178.0651 12.858944 +179.0604 17.772849 +179.0723 3.1762 +180.0567 0.212815 +180.0807 2.580165 +181.076 0.558896 +182.0605 0.174736 +183.068 0.393081 +183.0804 0.461779 +185.0469 0.470611 +185.0596 0.181162 +188.0494 0.745773 +189.0575 0.431965 +190.0651 1.844899 +191.0604 0.765653 +191.073 2.231202 +192.0683 2.052446 +192.081 0.765505 +193.0883 0.107726 +194.0365 0.224129 +194.06 0.128078 +196.052 1.516303 +205.0761 6.028448 +206.084 0.98897 +207.0917 0.409864 +211.0627 0.187027 +219.0922 0.1184 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01819200002728394 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2065 +# NumPeaks = 148 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +53.0033 0.139482 +55.0189 9.249809 +57.0346 19.791173 +58.006 1.259682 +58.0298 3.012904 +59.0138 24.611134 +60.9754 0.232454 +63.024 0.159576 +65.0033 0.217099 +65.0397 3.067687 +65.9986 1.093268 +66.0349 2.45869 +67.019 2.524974 +68.0142 2.463283 +68.0505 0.248311 +68.9982 10.573474 +69.0346 35.078533 +70.0299 7.8899 +71.0139 100 +71.9677 0.163675 +72.0455 0.136262 +72.9932 3.383118 +73.0296 6.781933 +73.9832 2.545626 +75.0088 1.00261 +78.0349 1.207205 +79.019 2.197987 +80.0506 8.094864 +81.022 20.315158 +81.0346 31.334066 +82.0298 8.560232 +83.0139 3.843921 +83.0503 12.714663 +84.0091 1.795083 +84.0216 5.121585 +84.0455 3.238966 +85.0295 69.016396 +85.0407 3.939346 +86.0009 0.149902 +86.0247 0.319083 +87.0087 12.738946 +88.9703 1.884682 +89.0033 0.696818 +89.0067 0.222599 +89.0244 0.149526 +90.0349 0.881842 +92.0505 0.615528 +93.0345 1.128668 +94.0298 12.895498 +95.0139 3.86359 +95.0502 0.881277 +96.0217 0.276511 +96.0455 3.096145 +97.0295 22.914006 +98.0247 2.78698 +98.0611 0.652301 +98.0975 1.053051 +98.9909 1.109431 +99.0088 0.552666 +99.0451 4.469646 +99.9989 1.797676 +100.0404 1.10343 +101.0243 0.224369 +101.9781 6.763783 +103.9937 0.295211 +105.022 16.472262 +106.0298 2.152383 +107.0138 0.265965 +107.0377 2.412438 +107.0502 0.290555 +108.0217 15.294944 +108.0455 2.707551 +109.0169 13.754304 +109.0295 7.234587 +109.0658 3.794323 +110.0071 0.161842 +110.0248 2.85875 +110.0612 1.715375 +110.991 0.921801 +111.0086 0.21061 +111.0325 0.792264 +111.0451 2.266041 +112.0163 0.171683 +112.0403 1.066078 +113.0246 0.684788 +114.986 0.707252 +115.0401 0.549 +118.0298 0.533959 +119.0377 0.246917 +120.0453 0.264502 +122.0247 8.336428 +123.0327 2.427144 +123.0452 0.458788 +123.0815 0.150404 +124.0403 9.606181 +125.0244 0.920218 +125.072 0.961557 +125.0972 0.779126 +126.0561 1.099088 +126.0924 4.934756 +126.9859 2.605881 +127.0402 0.562354 +132.0455 0.191255 +133.0171 0.751693 +134.0248 1.731748 +135.0326 0.48448 +137.0972 0.540218 +138.0019 5.372906 +138.0195 0.723186 +139.0098 0.705419 +139.1129 0.196064 +139.9939 0.278128 +141.0017 0.205243 +145.0409 0.243808 +147.0329 1.035013 +148.0402 0.286053 +150.0195 0.708883 +151.0274 0.163333 +151.04 0.161591 +152.108 0.754118 +153.1032 0.134715 +158.0617 0.137963 +160.0405 0.193346 +162.0557 0.162023 +164.1076 0.137635 +165.9968 1.981975 +166.1236 0.730504 +168.1394 3.399546 +169.1347 48.117103 +170.1187 9.179169 +180.1394 0.165348 +182.1548 1.639319 +186.056 0.562201 +193.1345 2.673405 +195.1503 7.76021 +196.1342 0.245341 +197.1295 3.511908 +207.1502 0.555789 +209.1296 0.662638 +209.166 6.540571 +211.1455 1.009217 +219.1505 0.306015 +221.1661 0.548429 +223.1452 2.339665 +225.1611 0.809822 +235.1456 0.262508 +237.1608 0.215378 +239.1772 0.141036 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 384 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +53.0022 0.628025 +53.0386 0.288799 +54.0339 1.182679 +55.0417 0.316262 +55.0543 0.380179 +56.0495 21.372381 +57.0574 4.272446 +58.0652 100 +63.023 0.355589 +65.0386 0.653198 +67.0417 3.086992 +68.0131 1.258169 +68.0494 2.009184 +69.0448 0.304852 +69.0574 0.329069 +70.0652 78.663683 +71.073 4.568132 +72.0808 15.360654 +75.0229 0.714341 +80.0496 0.614418 +81.0574 0.359539 +82.0652 31.396977 +83.0292 2.542129 +83.0604 6.694005 +83.073 1.464539 +84.0808 3.204706 +85.076 2.79204 +85.0887 0.562294 +89.0386 8.485599 +91.0544 0.573631 +92.0497 0.604788 +95.0605 0.557585 +96.0684 0.423078 +97.0761 12.740435 +98.0839 4.450824 +99.0919 1.597999 +101.0387 0.495961 +103.0543 3.347488 +104.0496 1.314313 +105.045 0.418015 +107.0292 7.802372 +108.0371 1.640874 +109.0449 18.601695 +110.0401 4.411068 +113.0398 0.694725 +114.0341 0.492049 +115.0543 6.152385 +116.0495 10.481022 +117.0573 4.679089 +117.0699 0.568886 +118.0652 1.516997 +119.0493 0.642741 +120.0371 0.476023 +121.0449 7.189906 +122.0402 6.229642 +123.0241 2.755024 +123.0354 3.48413 +123.0609 0.416938 +124.0559 1.929171 +128.0496 24.33441 +129.0448 4.731527 +129.0575 2.228311 +130.0653 9.268441 +131.0605 2.324078 +132.0447 0.291539 +133.0449 6.63377 +134.0402 18.167664 +134.0602 7.381899 +135.0479 10.156122 +136.0558 11.174699 +137.051 0.367587 +137.0637 1.165789 +138.0349 2.293978 +140.0498 1.49992 +141.0576 1.323786 +142.0653 3.53897 +143.0606 0.477403 +143.0731 2.57842 +144.0447 1.492548 +144.0557 4.632342 +144.0809 8.708811 +145.0762 0.484758 +146.0402 4.677587 +146.0602 0.521835 +147.024 2.48584 +147.048 1.604462 +148.0558 44.382988 +149.0396 0.600674 +149.0512 2.191575 +149.0638 1.985697 +150.0352 1.346191 +150.0589 0.693213 +150.0715 2.487023 +151.0671 0.719735 +152.0508 5.740584 +153.0446 0.392678 +154.04 0.421634 +154.0654 3.8617 +155.0605 25.233753 +156.0446 4.193431 +156.0683 3.085189 +156.0809 4.433106 +157.0453 0.455529 +157.0761 4.302184 +157.0888 1.891409 +158.0401 4.927959 +158.0968 0.594082 +159.0557 0.337961 +159.0919 1.099516 +160.0434 3.870345 +160.056 1.848306 +161.0511 3.388325 +161.0638 1.481859 +162.0351 4.533541 +162.0463 1.474856 +162.0714 4.771286 +163.0426 0.335462 +164.0506 5.139925 +165.0828 1.301999 +166.0656 0.468746 +167.0606 1.193342 +167.0732 0.669143 +167.0982 0.430293 +168.0808 0.496832 +169.0762 3.745019 +170.0839 4.258884 +171.0613 0.313264 +171.0921 0.347585 +172.0557 0.387602 +172.0993 1.043585 +173.051 3.895178 +173.1078 0.623413 +174.0349 0.405547 +174.0593 3.398105 +175.0668 11.905863 +176.0507 5.036863 +176.0747 0.424602 +176.0872 1.793018 +177.046 0.699865 +177.0702 1.177408 +177.0828 1.431269 +178.0661 0.360155 +179.0612 1.192753 +180.0457 15.936076 +181.0448 1.43175 +181.0762 2.772173 +182.0711 0.345392 +183.061 13.445304 +183.092 1.204899 +184.0559 4.163388 +184.0635 1.427572 +185.0513 3.893736 +185.1075 42.400848 +186.0589 5.390693 +186.0717 1.628162 +187.0556 0.308049 +187.0666 1.172322 +188.0507 1.335743 +189.0461 0.651418 +189.0826 1.363686 +190.0653 4.738412 +191.0982 1.877371 +192.1063 0.591792 +194.0613 2.578395 +195.048 1.323354 +195.0609 0.634992 +195.0917 2.253762 +196.0561 2.415481 +196.0997 9.38097 +197.0639 0.496569 +198.0717 4.469447 +200.0427 0.512697 +201.0513 15.887113 +201.0657 7.090718 +202.046 2.013904 +202.0664 0.335079 +203.0616 16.910292 +204.0812 3.033521 +205.077 0.667418 +205.1134 1.042465 +207.0584 1.859649 +208.0559 16.280796 +209.0638 40.042926 +210.0716 11.8004 +211.0794 4.312696 +212.0514 0.57627 +214.0464 2.009894 +214.0588 1.32651 +214.0675 0.472691 +215.0542 1.427987 +215.067 1.613206 +216.0619 5.980872 +219.0568 2.112467 +220.0564 1.493135 +221.0531 0.488457 +221.0631 3.087214 +221.073 2.399007 +222.0599 1.371501 +222.0715 25.945253 +223.067 13.999078 +223.0795 7.248928 +224.0748 3.210637 +224.0874 10.002275 +225.0824 5.581305 +226.0464 5.497823 +227.0543 43.974173 +228.0622 24.846763 +229.0698 38.116926 +230.0413 1.164997 +230.0656 0.702218 +230.0766 0.486761 +231.0492 1.109897 +231.0734 0.325514 +231.0921 1.747847 +233.0634 0.703391 +234.059 1.59772 +234.0718 6.297164 +235.0671 4.838491 +235.0796 8.189449 +236.0508 4.502283 +236.0621 1.288762 +236.0748 9.644946 +236.0872 5.558163 +237.0589 4.785446 +237.0825 13.676811 +237.0948 1.492565 +238.047 1.066805 +238.0666 11.668251 +238.0901 1.066119 +239.0541 5.613919 +239.0744 1.944195 +240.0621 23.871383 +241.0577 1.741825 +241.0697 26.330713 +242.0655 2.617535 +242.0774 25.352293 +243.073 5.257226 +243.0921 1.89303 +244.0567 1.546937 +244.0811 4.559872 +244.1006 0.359472 +245.0646 4.414402 +246.0723 1.412278 +247.067 3.344303 +247.0782 0.476465 +248.0623 1.458814 +248.0748 8.181559 +248.0874 2.242772 +249.07 1.882869 +249.0823 21.600715 +250.0781 2.9002 +250.0902 20.504772 +251.0745 2.995452 +251.0858 1.495012 +251.0977 9.899402 +252.0822 3.702751 +252.1062 0.40713 +253.0574 0.652518 +253.069 4.376072 +254.0413 0.638958 +254.065 5.543808 +254.0781 4.250937 +255.0496 11.586701 +255.0731 20.628563 +255.0859 3.595414 +256.0571 67.708075 +256.0806 6.154885 +257.0648 18.645933 +257.087 5.340708 +258.0724 8.1992 +259.0443 0.50524 +259.087 1.487042 +260.0747 5.865005 +261.0824 14.469198 +262.0778 10.358666 +262.0906 6.305962 +263.0618 1.786379 +263.0855 16.820547 +263.0985 20.371378 +264.0459 2.450744 +264.0694 1.13366 +264.0933 4.517994 +264.1063 6.183344 +265.0776 5.170761 +265.1012 5.551259 +265.1139 2.151465 +267.0728 4.891409 +268.0573 1.937283 +268.0808 6.158265 +269.0663 3.11127 +269.0887 17.112958 +270.0597 1.24457 +270.0728 11.013262 +270.0958 5.526761 +271.0673 3.747666 +271.0805 16.11049 +272.0754 2.345663 +272.0886 5.62264 +273.0832 4.629023 +274.0777 0.441051 +274.0904 0.684093 +275.086 2.085737 +275.0979 2.719738 +276.0697 1.749119 +276.0931 7.565971 +277.0647 0.713326 +277.0776 5.118361 +277.1013 7.442594 +277.1143 2.320482 +278.0724 1.834435 +278.0854 4.982749 +278.1087 7.683893 +279.0931 34.199141 +280.0808 1.450903 +280.124 2.94727 +281.0887 14.90725 +282.0363 0.69353 +282.0566 4.07999 +282.0729 4.665103 +282.0959 0.629354 +283.0679 19.056665 +283.104 3.077812 +284.0523 3.26101 +284.0755 6.64102 +285.0836 19.664425 +287.039 1.952203 +288.0942 0.530082 +289.0547 5.950816 +289.0776 1.934615 +289.1014 1.944712 +290.073 7.740382 +290.1088 16.721833 +291.0804 8.890074 +291.0937 2.307395 +291.1166 6.124695 +292.0886 4.108503 +292.1245 1.301658 +293.0724 1.612339 +293.0949 0.431898 +293.1094 0.665765 +296.0764 0.584034 +297.0612 2.352652 +297.0835 18.169612 +299.0993 50.716496 +302.0625 2.540087 +303.0934 0.487591 +304.0877 2.293248 +304.1243 3.6813 +305.0722 4.689793 +305.1323 3.939216 +306.0675 2.483943 +306.1038 3.297251 +306.1402 4.654855 +309.0837 0.449452 +310.0786 2.62509 +311.063 8.233724 +311.0857 4.910561 +311.123 1.170766 +313.0797 0.434085 +315.0703 1.228338 +317.0722 1.707473 +318.0675 7.464912 +318.1036 2.463471 +319.0745 1.238969 +320.1197 1.170169 +323.0832 1.859786 +324.0938 1.278911 +325.0796 3.905587 +325.0975 0.74294 +329.0732 5.272211 +332.0841 0.474652 +332.12 0.610787 +334.0985 2.014721 +335.0837 0.403496 +336.0782 5.043597 +338.0739 1.822039 +338.1091 0.551793 +338.1469 1.254748 +339.0814 2.094667 +339.119 0.41789 +343.0892 1.643356 +346.0982 0.648548 +352.0899 1.101202 +400.1454 0.618139 + +# SampleName = Perfluorobutane sulfonic acid (PFBuS) +# InChI = InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) +# InChIKey = JGTNAGYHADQMCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0071279999929174664 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.943 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +68.9959 0.427463 +79.9575 100 +82.961 1.162837 +98.9559 26.421769 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01819200002728394 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2065 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +50.0036 100 +51.0239 16.839925 +52.0192 19.773496 +53.0032 51.861122 +55.0189 88.581817 +56.9804 42.504877 +57.0345 4.413372 +59.0138 15.643612 +60.9754 54.953458 +63.9624 15.285462 +64.0193 16.169395 +65.0033 8.772964 +65.0397 8.594747 +65.9986 28.871998 +66.0349 39.645683 +67.0189 73.450257 +68.0142 78.212338 +68.9982 95.316299 +69.0347 9.645168 +71.0138 29.055651 +72.9754 17.221246 +72.993 4.269482 +73.9833 24.881141 +76.0194 18.16182 +80.9803 19.26316 +84.9754 5.210914 +90.035 4.048928 +94.0298 50.611029 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011811999968358577 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0689 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +50.0151 0.488778 +51.0229 0.651145 +56.0495 0.278134 +66.0338 0.208399 +71.0291 0.108058 +75.0229 0.250008 +78.0338 9.44571 +79.0416 0.97834 +93.0448 0.441031 +94.0287 0.290166 +95.0291 0.107184 +95.0364 0.3855 +96.0444 13.114464 +103.0291 0.317754 +110.0601 0.123979 +112.0393 0.232399 +113.0396 0.769103 +117.0573 0.123299 +121.0397 4.021684 +123.0353 1.744029 +125.0198 1.704743 +140.0495 0.463234 +141.0145 0.354181 +141.0574 1.888657 +145.026 69.360872 +152.0497 0.23494 +153.0573 0.113502 +161.0448 0.522825 +167.0603 2.115112 +168.0683 46.000154 +169.0522 0.307632 +170.0211 0.261869 +170.0402 1.499195 +170.0598 0.25951 +172.0368 0.653447 +173.0322 1.550364 +177.0447 0.265887 +179.0606 1.044833 +180.0442 0.19007 +182.0409 0.227052 +183.0417 2.666475 +185.0713 0.118865 +187.0667 0.363185 +188.0508 1.142561 +190.0463 7.997778 +191.0415 0.721625 +195.0554 2.650763 +196.0632 36.397659 +197.0511 17.63321 +198.0162 1.010087 +198.0353 0.221002 +198.0462 0.754426 +198.059 1.287855 +199.0665 0.215364 +202.0463 0.517448 +208.0373 0.113294 +210.0526 1.803738 +213.0662 0.679548 +215.0412 0.265734 +215.0616 2.262127 +216.0495 1.538144 +217.0573 63.357512 +218.0414 6.90552 +223.0493 0.121657 +225.0462 3.039517 +225.0571 0.355907 +227.0418 0.233053 +228.0528 0.115344 +235.048 0.268886 +235.0679 0.523321 +236.0557 3.337935 +237.0635 10.330708 +238.0476 6.336098 +244.0444 0.646721 +245.0522 84.634527 +247.048 0.334146 +263.0628 2.336284 +264.0507 5.982536 +265.0584 100 +266.0615 0.188243 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03825199996754236 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0845 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +78.0336 0.285038 +96.0443 0.553732 +109.0448 2.179205 +121.0396 0.159908 +139.0352 0.398394 +147.0353 0.257332 +159.0416 4.248108 +167.0728 0.147504 +175.0601 0.183857 +180.0682 0.136427 +181.0758 1.003854 +182.0838 1.341996 +184.0557 2.444068 +191.0602 0.590774 +192.0682 0.50874 +195.0553 0.139985 +204.0619 0.19098 +208.0628 0.134289 +209.0709 1.23474 +210.0589 0.69502 +210.0788 10.797423 +211.0666 4.351357 +212.0507 0.277205 +212.0743 0.211139 +213.0823 0.173913 +215.0615 0.149661 +216.0498 0.175052 +216.0621 0.114014 +219.0554 1.024851 +221.051 0.142895 +224.0683 0.137331 +229.077 0.208445 +230.0652 0.15761 +231.0728 2.233419 +232.0569 0.464968 +234.0525 0.975666 +236.0557 1.74273 +236.0678 0.232916 +237.0656 0.364451 +239.0615 10.027877 +241.0571 1.376399 +244.0445 0.211745 +249.0631 0.348711 +250.071 0.309073 +251.079 1.084778 +252.0632 0.508446 +257.0518 0.222673 +257.072 1.072739 +258.06 0.420759 +259.0678 21.849635 +261.0634 0.781985 +262.055 0.20287 +263.0418 0.168103 +264.0504 53.888183 +277.0583 1.721955 +277.0782 0.881869 +278.0664 0.622791 +279.0738 100 +280.0768 0.190781 +297.0844 0.88583 + +# SampleName = LSD +# InChI = InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 +# InChIKey = VAYOSLLFUXYJDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03842000000986445 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.207 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001100010010110001111001111110001000011101111001110010011000000011001101100111101111010111111000000000000000000000000000 +50.0151 0.346119 +51.0229 0.384921 +53.0386 0.870252 +54.0338 0.500875 +55.0178 0.891161 +56.0495 0.459148 +63.0227 0.457769 +65.0385 0.422017 +68.0495 0.138565 +70.0651 0.127479 +72.0444 0.120591 +74.015 0.247347 +74.0964 0.34705 +75.0228 0.579767 +76.0306 0.229668 +77.0385 1.247917 +78.0464 0.55163 +86.0149 0.121769 +87.0229 0.271744 +89.0385 1.520281 +90.0465 0.463508 +91.0542 0.445178 +95.0491 2.224216 +99.0229 0.262676 +102.0464 1.405153 +103.0542 1.090344 +105.0447 1.578254 +113.0385 0.664812 +114.0464 0.757608 +115.0542 7.113755 +116.0496 0.118922 +116.062 0.597729 +117.0573 0.535018 +117.0699 0.126716 +119.0492 0.283572 +125.0386 0.909466 +126.0464 6.508952 +127.0542 6.370806 +128.0494 0.350155 +128.062 4.013774 +129.0446 0.780373 +129.0575 0.101208 +129.0699 0.427622 +130.0653 0.445233 +132.0571 0.242618 +137.0385 0.11772 +138.0464 0.536601 +139.0542 26.294181 +140.0495 4.053059 +140.062 4.908333 +141.0574 0.548662 +141.07 0.79663 +142.0652 0.324207 +143.0494 0.121956 +145.0648 4.564442 +149.0386 0.101271 +150.0465 5.846556 +151.0542 7.734736 +152.062 100 +153.0573 3.074146 +153.0699 8.328395 +154.0651 9.180094 +155.0603 11.587511 +156.0574 0.278238 +156.081 0.100182 +162.0463 0.435547 +163.0542 14.843072 +164.0497 1.14176 +164.062 11.805881 +165.058 1.951329 +165.0699 9.415717 +166.0651 9.598692 +167.0729 4.4838 +168.0569 4.1994 +168.0808 0.295228 +169.0648 18.796165 +170.06 0.685637 +172.0524 0.134068 +176.0624 0.233865 +177.0572 1.021315 +178.0651 14.335387 +179.0604 10.494415 +179.0727 5.791431 +180.0571 1.239065 +180.0807 8.499559 +181.0651 0.223326 +181.0759 1.109626 +181.0884 0.125262 +182.06 0.305983 +183.0679 0.411277 +183.0807 0.135416 +184.0515 0.406721 +184.0756 0.44602 +185.0472 0.521703 +188.0499 0.456626 +189.0573 0.268345 +190.065 2.137649 +191.0609 0.516426 +191.0729 4.860236 +192.0682 4.480436 +192.0808 1.19582 +193.0761 1.344328 +193.0889 0.267249 +194.0597 0.235404 +194.0965 0.636175 +196.0519 1.828276 +198.0917 0.110947 +205.0761 7.372249 +206.0599 0.328482 +206.0839 4.44015 +207.0917 3.493436 +211.063 0.82987 +219.0917 0.237162 +221.1072 0.118893 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000066175155 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0674 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +65.0384 0.138184 +91.0542 2.901889 +105.07 0.274997 +109.0649 0.513561 +115.0543 0.136864 +117.0573 3.75498 +118.0653 0.223916 +119.0604 0.518006 +130.0653 0.461115 +131.0728 0.146994 +132.0808 100 +133.0886 1.586249 +217.9675 0.969675 +234.994 0.575556 +235.9783 0.158413 +348.0569 0.218675 +366.0676 0.184723 + +# SampleName = Cefadroxil +# InChI = InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) +# InChIKey = BOEGTKLJZSQCCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03235600001971761 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0962 +# NumPeaks = 46 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010001000000000000000000000101101001100100110010111010001000010110101011111001100010100111110111110101111111111111111000000000000000000000000000 +58.995 0.146847 +68.0495 7.070002 +70.0651 0.110841 +86.0059 0.662748 +98.0601 0.113097 +102.0009 0.11505 +107.0491 0.195913 +114.0009 100 +122.0601 0.606139 +126.0551 0.494265 +133.0285 0.11161 +134.0363 3.078528 +134.0601 1.40599 +135.0441 0.106898 +135.0555 0.111318 +137.0056 0.143926 +137.0711 0.296483 +138.055 0.136582 +139.0215 0.18481 +140.0165 0.422362 +140.0343 6.275568 +150.0553 0.108468 +158.0271 8.274117 +162.0548 0.162498 +162.0916 0.181669 +163.0214 0.132083 +166.0324 0.261134 +170.027 0.18741 +180.0479 1.223777 +181.0432 0.199198 +181.0607 0.197954 +190.05 3.518842 +194.0272 1.226806 +206.0272 0.395072 +207.035 4.420696 +208.0429 4.352959 +213.0328 0.19604 +230.0635 0.106286 +234.0222 0.118492 +253.0279 0.345179 +256.0605 1.255388 +258.0221 0.140199 +273.0692 0.130642 +301.0639 0.158063 +303.0799 0.388104 +319.0748 0.203126 + +# SampleName = Marbofloxacin +# InChI = InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = BPFYOAJNDMUVBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009308000016972073 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1463 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000100000000000001001000010100001000010000000000001100110000111010001110111110001010111110111101111101111000111111110111111111011111111111111000000000000000000000000000 +56.0495 0.302117 +57.0573 0.297226 +58.0651 0.135017 +70.0651 6.978059 +72.0807 100 +82.0651 0.197547 +85.076 0.590638 +192.0455 0.222263 +204.0457 0.194624 +205.0409 0.413815 +213.0659 0.10657 +219.0565 0.432711 +233.072 2.064251 +249.0302 0.156505 +261.0909 0.239496 +276.1143 2.943527 +277.0618 5.051778 +302.0937 0.262279 +320.104 22.151534 +345.1356 8.359513 +363.1461 17.653823 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015276000056019257 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0884 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +262.0625 100 +294.0889 8.449042 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380799995511552 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +51.0229 0.114407 +53.0022 2.522701 +53.0386 1.128254 +53.9975 0.866486 +54.0338 1.430692 +55.0417 1.56553 +55.0543 18.919486 +56.0495 3.947918 +57.0573 1.42386 +57.0699 0.602017 +58.0652 11.060303 +61.0107 1.354332 +65.0386 1.958757 +67.0417 5.66806 +67.0542 14.210307 +68.0495 44.925427 +69.0573 1.533452 +69.0699 26.195995 +70.0651 73.469616 +71.0128 0.183433 +71.073 0.543869 +72.0808 0.483026 +77.0385 0.156984 +79.0542 0.947676 +80.0494 1.777361 +81.0574 1.890009 +82.0652 100 +83.0729 48.048229 +84.0808 12.333474 +85.1011 0.262094 +91.0543 0.732287 +93.07 1.890593 +94.0652 1.882005 +95.0492 0.421493 +95.0856 3.989129 +96.0808 15.058887 +97.0887 5.234145 +98.0964 2.201327 +108.0808 0.130245 +111.1042 0.9636 +124.1122 5.522739 +126.1278 64.188896 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 285 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +57.0346 0.115918 +63.024 1.630361 +65.0033 0.580589 +65.0397 0.353828 +65.9985 1.555404 +67.019 0.324652 +68.9982 1.782521 +69.0346 1.193573 +71.0139 0.512612 +79.0189 0.586784 +80.0268 0.526247 +81.022 0.223389 +81.0345 0.601494 +83.0139 0.485217 +84.0091 4.293058 +85.0294 0.585483 +91.019 0.646293 +93.0345 1.170676 +95.0138 6.17931 +96.0091 0.709584 +96.0454 0.13066 +96.993 2.635726 +97.0295 1.418946 +99.0088 0.618732 +100.0768 0.640531 +107.0138 0.802567 +107.0504 0.113311 +107.0615 0.12143 +108.0217 2.496016 +109.0295 4.79298 +110.0611 0.451378 +111.0088 0.457785 +112.0404 0.249497 +112.0769 0.134571 +117.0345 0.726905 +119.0138 2.49407 +119.0502 4.022088 +120.0217 0.110613 +121.0295 0.604289 +121.0533 0.382118 +121.0659 1.63091 +122.0248 0.362514 +123.0088 3.319507 +123.0327 0.482112 +124.0165 1.737611 +124.0767 0.142879 +124.988 0.932314 +125.0244 1.327047 +125.072 1.864503 +126.0196 0.529526 +126.056 3.703783 +131.0503 0.107629 +134.0247 2.136695 +135.0088 5.63148 +135.0451 0.424338 +136.0166 0.350428 +136.0403 0.268617 +136.0767 0.6312 +137.0243 1.850309 +137.048 0.457656 +138.0195 0.823458 +138.0322 0.285587 +138.056 0.906976 +139.0149 2.335909 +139.0273 0.118242 +140.0354 0.135512 +140.0718 0.318467 +141.0194 0.550782 +141.067 0.284374 +142.0146 0.992011 +142.9986 3.00825 +143.0504 0.467721 +143.0826 0.396698 +144.058 0.128155 +145.0295 0.143566 +145.066 0.106079 +146.0372 0.432696 +147.0451 1.027045 +148.0167 0.271749 +148.0402 0.104635 +149.0117 0.548028 +149.0482 0.488063 +149.0608 0.89067 +149.9957 0.500997 +150.0196 3.590762 +151.0037 0.971706 +151.0275 0.511601 +152.0114 0.236314 +152.0353 1.478921 +152.0716 0.76293 +153.0194 0.269374 +154.0386 0.479972 +154.0876 0.36702 +157.066 1.056151 +158.0373 1.784777 +159.0452 2.301383 +159.0815 1.421825 +161.0246 0.861425 +161.0609 0.774923 +162.0198 1.045561 +162.0561 0.101 +163.0038 1.838925 +163.0274 0.406759 +163.0766 0.234105 +164.0116 0.643087 +164.0358 0.400407 +164.0597 0.123589 +164.0719 0.587688 +165.043 0.339261 +166.0509 0.134318 +167.0223 0.410864 +167.0462 0.366587 +168.0303 0.748178 +168.0665 1.216868 +169.0141 0.112292 +169.0254 0.648285 +169.0667 0.47958 +171.045 0.253178 +171.0818 0.43009 +172.0531 2.563542 +173.0607 25.857688 +174.0321 0.138672 +175.0763 0.518433 +177.0307 0.702116 +178.0146 1.348017 +178.0511 0.221051 +178.9984 0.429407 +179.0825 0.115996 +180.0303 0.483994 +180.0581 0.240004 +180.0667 0.777755 +181.0661 0.116831 +182.0822 0.141103 +183.0449 0.299139 +183.0816 0.445806 +185.0608 2.267544 +186.0319 0.100493 +186.0687 1.249346 +187.0401 3.440374 +187.0764 2.815724 +188.0479 0.290435 +189.0667 0.108888 +189.0919 0.106254 +194.0738 0.222084 +195.0818 0.627537 +196.0249 0.315547 +196.0529 4.48361 +197.0608 1.872501 +198.0321 0.264835 +198.0689 0.278152 +199.0395 0.415643 +199.0764 1.470051 +200.0483 0.20796 +201.0193 0.34665 +201.0557 1.6595 +201.0921 0.110106 +203.0715 3.066089 +204.0428 0.223666 +206.0737 0.109349 +207.082 0.40216 +208.0529 0.339455 +209.0607 2.482547 +210.0686 1.622579 +211.0401 2.012433 +211.0765 3.381497 +212.0481 1.567125 +213.0557 0.94117 +213.0921 1.350364 +214.0273 1.534204 +215.0714 0.132302 +217.0506 4.039437 +218.0579 0.141597 +219.0812 0.253557 +220.0534 0.274092 +221.0608 0.456918 +221.0973 0.230631 +222.0686 1.262972 +223.0403 0.248875 +223.0765 2.050022 +224.0478 3.16785 +224.0844 0.336692 +225.0557 2.408988 +225.0922 1.686641 +226.0636 0.924795 +226.0872 0.455326 +227.0714 3.043288 +229.0506 1.953399 +229.0869 0.666842 +231.0666 0.126361 +232.0532 0.45463 +233.0607 0.750333 +234.0687 0.486236 +235.0404 0.281708 +235.0764 0.787225 +236.0481 0.774932 +236.0845 0.233939 +237.0558 1.973515 +237.0806 0.119451 +237.092 1.189242 +238.0635 1.792323 +238.0873 0.360645 +239.0352 0.996989 +239.0714 2.77986 +240.043 100 +241.051 0.902857 +241.0869 3.529874 +243.1028 0.243492 +244.0377 0.260342 +247.0638 0.114469 +247.0761 1.074916 +248.048 0.539172 +248.0715 0.35476 +248.0836 0.10892 +249.0555 1.37484 +249.0919 0.489908 +250.0501 0.128358 +250.0633 1.574031 +251.0714 2.168306 +252.0428 0.434587 +252.0667 0.210119 +252.0789 0.277986 +252.1028 0.267838 +253.051 0.958519 +253.0872 0.545343 +254.0585 2.087057 +254.0822 0.216876 +255.0663 29.8608 +257.0822 0.367851 +258.1498 0.82457 +260.048 0.603436 +261.0558 1.11596 +262.0635 0.247911 +262.0868 0.610623 +263.0713 1.316636 +264.0431 0.965124 +264.0664 0.21897 +264.079 0.111734 +264.1036 0.260282 +265.0499 0.254018 +265.0742 0.127768 +265.0871 1.277871 +266.0582 0.392976 +266.0822 0.638954 +266.095 0.102827 +267.0662 1.466665 +268.1348 0.252805 +269.0818 1.062093 +273.0767 0.774858 +275.0714 0.678748 +276.0432 0.502759 +277.0506 1.890385 +278.0582 0.916114 +278.0818 0.225447 +278.1186 0.121785 +279.0663 0.910449 +280.038 0.393359 +280.0981 1.035754 +281.0817 0.471342 +281.106 0.289928 +282.0529 0.139498 +282.0775 0.105175 +282.1132 0.111734 +288.0665 0.112956 +290.0222 1.835733 +290.0825 0.536575 +291.0533 0.107832 +291.0665 0.926216 +292.0749 0.116517 +293.0458 0.348394 +293.0829 0.433111 +293.1055 0.141195 +294.0536 0.108233 +294.1136 0.117993 +295.0615 0.358468 +296.1293 0.292451 +297.076 0.136435 +304.0376 0.127911 +304.0622 0.119686 +305.0456 0.44313 +306.0766 0.435565 +308.0929 0.224713 +309.077 0.121799 +319.0611 0.200372 +322.0485 0.122371 +358.1302 0.469616 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010072000009131443 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0373 +# NumPeaks = 205 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +51.0229 0.637321 +52.0181 0.477115 +53.0386 16.359906 +54.0339 7.289187 +55.0291 41.924907 +56.0131 0.526433 +56.0495 4.389377 +56.9793 2.866036 +57.0448 22.563121 +57.9746 1.662058 +57.9872 5.437071 +58.0287 1.33995 +58.995 9.094864 +59.9665 1.640822 +59.9903 7.176556 +62.0059 2.402382 +63.023 1.221038 +65.0386 14.55476 +66.0339 27.754546 +66.0464 1.824108 +67.0291 2.275483 +67.0417 5.675918 +67.0543 0.50196 +68.0495 41.129377 +68.9794 4.16935 +69.0448 32.983736 +69.9746 3.855154 +70.0288 1.500484 +70.04 0.340922 +70.0651 0.650364 +70.995 13.019219 +71.0353 3.161842 +71.9903 7.226674 +72.0029 0.403547 +72.0556 4.926436 +72.9981 17.743498 +73.0107 4.028646 +74.0059 14.801519 +75.0137 3.6896 +78.0339 8.790891 +79.0291 0.383451 +79.0416 1.867353 +80.0495 84.175436 +81.0448 9.036187 +81.0574 6.933745 +82.0288 2.827927 +82.04 2.57528 +82.0526 13.651755 +82.0652 3.171042 +82.995 3.927848 +83.024 1.288093 +83.0367 0.46827 +83.0478 3.978316 +83.0602 0.663205 +83.9903 3.887985 +84.0029 6.914629 +84.0319 1.987759 +84.0444 8.813594 +84.0557 23.164893 +85.0107 56.324713 +85.0397 8.500039 +86.0059 12.896719 +87.0138 2.001723 +87.0264 0.586901 +89.017 0.294428 +90.0339 7.40352 +91.0417 3.105932 +91.9624 6.308231 +92.0369 0.611332 +92.0496 5.578782 +93.0448 14.468112 +93.0574 4.990762 +94.0288 0.579291 +94.0401 1.471395 +94.0527 1.10247 +94.0652 1.5725 +94.9951 2.72768 +95.0605 25.724688 +96.0445 12.66278 +96.0557 43.111333 +97.0108 100 +97.9934 2.355661 +98.006 7.88284 +98.0186 1.960016 +98.0475 2.282081 +99.0012 36.481762 +99.0138 26.353307 +99.0264 6.18986 +100.009 10.42954 +100.0216 14.981196 +100.0506 12.107131 +101.0057 3.474793 +101.0169 8.767111 +102.0009 0.602519 +102.0247 0.344902 +105.0448 10.614575 +106.0526 21.443406 +107.0605 58.108639 +108.0558 3.423647 +108.0683 41.352844 +108.9984 0.379736 +109.0107 3.301613 +109.0513 0.347853 +109.0761 6.397285 +110.006 14.060914 +110.035 1.073429 +110.0602 2.621869 +110.9899 0.357377 +111.0012 3.864179 +111.0138 1.901551 +111.0429 1.101421 +111.0553 1.970858 +111.0668 0.652722 +112.0216 56.981553 +112.0394 72.523189 +112.0504 4.000643 +113.0056 1.362367 +113.0168 6.554131 +113.0294 2.007298 +114.001 0.512087 +114.0247 0.528426 +114.0373 2.610422 +115.0326 0.353603 +116.0277 0.303014 +117.0447 1.35332 +118.0526 9.427528 +119.0605 62.765619 +120.0559 3.956614 +120.0683 32.143182 +121.0397 1.180825 +121.0637 1.203772 +121.0761 2.626013 +122.006 25.088251 +122.0714 2.044167 +123.0138 7.891187 +123.0553 0.571252 +124.0217 45.967146 +124.0395 3.282164 +125.0056 0.392121 +125.017 3.012935 +125.0294 0.397982 +126.0011 2.728247 +126.0122 3.191244 +126.0247 2.191337 +126.0373 5.537647 +126.996 0.478642 +127.0199 9.318304 +127.0327 1.073487 +128.0166 5.754659 +128.0278 14.916641 +129.0006 1.334957 +129.0117 0.538797 +130.0197 1.946067 +132.0558 4.545725 +132.989 80.431038 +133.0636 8.29626 +134.0475 1.385022 +134.0714 8.113891 +135.0554 1.82079 +135.0794 1.289513 +136.0217 4.923739 +136.0394 1.131459 +137.0169 8.480118 +137.0344 0.624364 +138.0123 0.572725 +138.0245 1.549537 +139.0326 31.471275 +140.0166 2.785769 +140.0277 1.717454 +140.0456 0.274173 +141.0116 0.512098 +141.0481 3.345165 +142.0323 1.482444 +144.0116 4.457519 +144.0559 1.201355 +145.0635 2.119755 +146.0714 3.252693 +147.0668 2.210712 +147.0794 1.063163 +148.0505 0.582513 +149.017 3.383942 +149.0821 0.340111 +150.0249 2.051311 +150.0658 0.445922 +151.0326 14.46418 +151.0503 1.701338 +152.0166 3.957197 +153.0482 6.268293 +154.043 0.319167 +155.0149 0.464868 +156.0115 40.227342 +157.0196 2.391104 +161.0824 5.783891 +162.0665 1.224663 +162.0902 0.358945 +163.0325 1.324994 +164.0279 1.976932 +164.0582 0.401755 +165.0121 1.006177 +165.0357 0.624412 +166.0437 3.213465 +167.0275 5.486532 +168.0115 1.705917 +178.0435 2.903197 +195.0226 1.301877 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011811999968358577 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0689 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +50.0151 0.956152 +51.0229 0.892203 +56.0495 0.290223 +57.0135 0.298282 +66.0338 0.385281 +67.0178 0.105227 +68.0495 0.317255 +68.9946 0.274341 +71.0292 0.917968 +74.015 0.240012 +75.004 0.848182 +75.0229 1.990621 +76.0181 0.112528 +78.0338 10.461791 +79.0178 0.35158 +79.0416 1.806003 +81.0134 0.10399 +90.0465 0.556014 +93.0448 1.514939 +94.0288 0.416882 +95.0103 0.59207 +95.0292 1.300951 +95.0366 0.675691 +96.0444 11.771652 +99.004 0.186049 +103.029 0.58292 +112.0391 0.314355 +113.0397 4.165555 +114.0464 0.743612 +115.0354 0.206627 +115.0542 0.274272 +117.0573 1.128627 +118.0413 0.113381 +119.0105 0.528567 +121.0397 4.101237 +123.0353 10.713554 +125.0198 7.492266 +126.0276 0.209263 +128.0495 0.220912 +129.0447 0.200539 +132.057 0.34848 +133.0448 0.94178 +139.0355 0.113061 +140.0495 4.510183 +141.0146 0.466015 +141.0573 7.664279 +142.0525 0.768411 +143.0296 0.659562 +145.026 100 +146.0402 0.165232 +150.0338 0.602249 +152.0497 0.507867 +153.0573 0.105351 +159.0679 0.3178 +161.045 0.878279 +163.0355 0.950649 +164.0306 0.573481 +166.0525 0.333902 +167.0604 6.385743 +168.0682 57.391545 +169.0522 0.643983 +170.0212 0.688509 +170.0401 4.003319 +170.0599 0.575669 +171.036 0.297609 +171.0479 0.209049 +172.037 0.564017 +172.056 0.233279 +173.0321 1.025066 +173.0509 0.280388 +177.0448 0.726873 +178.0399 0.274945 +178.0527 0.10619 +179.0605 0.523465 +180.0444 0.102892 +181.0462 0.541812 +182.0337 0.294344 +182.0412 0.977213 +183.0417 3.336319 +184.0369 0.258257 +185.0711 0.784266 +186.0588 0.687783 +187.0668 0.25039 +188.0507 3.249606 +189.0385 0.56518 +189.0461 0.182148 +190.0463 12.357785 +191.0415 2.472123 +195.0554 3.024266 +196.0632 17.782238 +197.051 19.749968 +198.0161 0.784978 +198.0351 0.20845 +198.0462 1.442303 +198.0589 1.689958 +200.0308 0.187046 +200.0581 0.398545 +201.0455 0.10594 +202.0466 0.668905 +208.0367 0.194222 +209.045 0.372155 +210.0364 0.283427 +210.0525 0.848834 +213.0659 0.626789 +215.0417 0.490368 +215.0616 1.683941 +216.0495 2.001882 +217.0573 48.936887 +218.0413 4.42761 +220.0368 0.304814 +225.0461 2.93901 +227.0414 0.31145 +228.053 0.233225 +235.048 0.412523 +235.0679 0.252578 +236.0557 5.212289 +237.0635 4.060752 +238.0475 2.702896 +244.0444 0.322224 +245.0522 21.500853 +263.0424 0.27172 +263.0628 0.624726 +264.0506 3.246916 +265.0584 12.42928 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000066175155 +# MSLevel = MS2 +# IonizedPrecursorMass = 366.0674 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +91.054 0.457784 +117.0571 0.331495 +130.0652 0.129837 +132.0807 100 +133.0885 0.694819 +217.9673 0.153855 +234.9939 1.384254 +348.0564 0.141348 +366.0675 13.755357 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011811999968358577 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0689 +# NumPeaks = 224 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +50.0151 4.999911 +51.0041 1.50932 +51.0229 2.909703 +52.0181 0.790589 +52.0307 0.427303 +53.0022 2.752433 +53.0386 0.743403 +53.9975 0.175149 +54.0338 0.216658 +55.0178 0.23628 +55.0416 0.242368 +56.0494 0.408108 +57.0135 3.879258 +61.0072 0.21419 +62.015 0.188065 +63.0228 1.181893 +64.0181 0.22675 +64.0307 0.124273 +65.0021 0.247028 +65.026 0.173684 +65.0386 1.141768 +66.0338 1.554672 +66.0463 0.227781 +67.0178 0.48931 +67.0417 0.145376 +68.0055 0.103071 +68.0494 0.246462 +68.9946 3.880453 +69.0134 0.421677 +71.0291 5.5016 +74.0151 6.005467 +75.0041 15.526929 +75.0229 56.393561 +76.0181 2.596297 +76.0307 0.513716 +77.0021 0.408015 +77.0197 0.137218 +77.0385 1.554817 +78.0338 19.578994 +79.0178 2.122512 +79.0416 5.402057 +81.0135 2.970153 +83.0292 0.177965 +87.0228 0.20002 +88.0182 0.169771 +88.0308 1.604923 +89.0385 2.994083 +90.0464 8.46282 +91.0417 0.229262 +92.0257 0.575212 +92.0369 0.687409 +92.0495 0.188375 +93.0336 1.178586 +93.0448 5.90737 +94.0288 0.531844 +95.0103 5.788436 +95.0292 17.933811 +95.0364 1.304433 +95.0491 2.407977 +96.0444 10.753698 +99.0041 5.530691 +99.0232 1.543348 +100.0182 1.252844 +101.0023 0.591795 +101.0197 1.010094 +102.0338 0.721855 +103.029 2.247174 +104.0494 0.492496 +105.0135 0.665682 +105.0447 1.771939 +107.0292 0.479665 +109.045 0.209428 +111.0442 0.296694 +111.0478 0.906991 +112.0392 0.122992 +113.0397 31.79273 +114.0276 1.170942 +114.0338 1.318801 +114.0464 15.613261 +115.0357 0.743355 +115.0416 1.920899 +115.0542 3.93837 +116.0495 1.002507 +116.062 0.564873 +117.0136 0.527426 +117.0573 9.209728 +118.0413 2.81556 +118.0526 0.431994 +119.0104 6.817066 +120.0243 0.141323 +120.0445 0.450052 +121.0397 3.382646 +122.0148 0.123178 +123.0231 5.701967 +123.0353 73.468505 +124.0182 3.246285 +124.0324 0.533621 +125.0198 42.957041 +126.0276 0.956482 +126.0337 0.755397 +126.0463 0.119453 +127.0417 0.236941 +128.0494 2.440182 +129.0446 1.373016 +130.04 1.338502 +131.0491 0.420468 +132.057 6.513133 +133.0448 6.564078 +134.04 1.07056 +134.0601 0.21998 +137.0197 0.148096 +138.0274 0.150791 +138.034 0.1782 +139.0358 0.245603 +139.0417 0.237552 +140.0495 74.145542 +141.0573 27.559024 +142.0465 1.164248 +142.0525 8.527862 +143.0103 0.614558 +143.0293 10.348374 +144.0188 0.165452 +144.0245 1.165935 +144.0372 0.242552 +144.0445 0.444767 +145.026 100 +146.04 0.445483 +146.06 0.429024 +147.0353 0.750818 +148.0309 0.591757 +149.0197 0.167822 +150.0338 7.891775 +151.0293 0.174544 +151.0352 0.373526 +151.0417 0.237351 +152.0498 0.878511 +153.0447 0.571166 +153.0574 0.188589 +154.0402 0.691511 +157.0257 0.187915 +157.0463 0.17553 +157.0523 0.680185 +158.0401 1.191904 +158.0602 0.712053 +159.048 0.493888 +159.0554 1.258215 +159.0679 0.596903 +160.0372 0.367028 +161.0197 0.185872 +161.0391 1.718661 +161.045 0.517249 +162.0276 0.900842 +162.035 0.48001 +163.0354 3.960965 +164.0306 4.284366 +164.0434 0.888308 +165.026 0.145794 +165.0452 0.610963 +166.0526 7.259511 +167.0604 26.976833 +168.0445 7.149624 +168.0682 45.299186 +169.0256 0.489773 +169.0325 0.71522 +169.0395 0.226271 +169.0524 0.874515 +170.0213 2.470557 +170.0401 8.624887 +170.06 1.377559 +171.0358 2.239785 +171.048 1.963684 +171.0552 0.190937 +172.0306 2.340529 +172.0371 0.299014 +172.0556 0.14846 +173.051 0.59797 +176.0305 0.422486 +177.0446 1.962526 +178.0399 2.720437 +178.0525 0.548431 +179.0604 0.557604 +181.046 1.141219 +182.0336 2.455332 +182.0412 3.291263 +183.0417 1.700256 +184.0368 0.519862 +185.0443 0.182949 +185.0711 2.222304 +186.059 3.867928 +187.0664 0.397764 +188.0506 7.176444 +189.0385 6.212183 +189.046 0.659564 +190.0463 11.35045 +191.0415 6.790097 +195.0554 3.317519 +196.0436 1.281313 +196.0633 1.690191 +197.051 15.633625 +198.0164 0.213792 +198.0462 2.10071 +198.0592 0.912975 +200.0308 0.590197 +200.0579 0.556557 +202.0469 0.555496 +206.0413 0.609762 +208.0368 0.599332 +209.0452 0.826865 +210.0368 0.176767 +213.0658 0.21733 +215.0415 2.457074 +215.0619 0.216442 +216.0494 2.432621 +217.0573 18.240469 +218.0406 0.837252 +225.046 1.515011 +227.0413 0.19522 +235.0479 2.10543 +236.0556 3.321407 +237.064 0.150438 +238.0472 0.154868 +245.052 0.977428 +263.0424 0.104111 +264.0505 0.120557 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.033184000017172366 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1445 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +75.0242 100 + +# SampleName = Nortriptyline +# InChI = InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 +# InChIKey = PHVGLTMQBUFIQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1747 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000000100000100010000001000001110011000001100110100010010000000000001000001101101101011010111101000000000000000000000000000 +70.065 0.727199 +91.0542 4.135403 +105.0699 4.025511 +117.0698 3.996825 +129.0695 0.204362 +141.0696 0.161523 +155.0855 1.16334 +178.0771 0.219423 +179.0855 0.321605 +191.0855 1.5638 +193.1011 0.116497 +205.1008 0.19872 +207.1167 0.161718 +218.1086 0.158207 +233.1325 27.224533 +264.1746 100 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380799995511552 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +53.0022 0.266413 +53.0386 0.13053 +54.0338 0.103705 +55.0543 5.188931 +56.0495 0.757604 +57.0573 0.238598 +57.0699 0.190446 +58.0651 4.89638 +61.0107 0.446568 +65.0386 0.170822 +67.0417 0.345813 +67.0542 3.156764 +68.0495 4.075972 +69.0699 10.654268 +70.0651 17.605123 +71.0729 0.124263 +72.0808 0.210368 +80.0494 0.124929 +82.0651 12.906683 +83.0729 14.45674 +83.0855 1.081735 +84.0808 4.936562 +85.1012 0.212363 +91.0212 0.142173 +91.0543 0.15212 +93.0699 0.658203 +94.065 0.114572 +95.0855 3.124804 +96.0808 1.528238 +97.0886 1.78415 +97.1012 0.161054 +98.0964 0.932294 +111.1044 0.312937 +124.1122 3.789249 +126.1278 100 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010072000009131443 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0373 +# NumPeaks = 257 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +53.0385 1.109159 +54.0338 1.21946 +55.0291 7.687834 +56.0131 0.139712 +56.0496 1.069811 +57.0448 11.384751 +57.9871 0.534116 +58.995 1.370301 +59.9902 1.058611 +62.0059 0.789819 +65.0386 1.763597 +66.0339 1.500046 +66.0464 0.203884 +67.0291 0.217043 +67.0417 0.577675 +68.0495 11.636264 +69.0448 13.437873 +69.9747 0.661254 +70.0287 0.203536 +70.0652 0.590315 +70.995 1.058458 +71.0352 3.809601 +71.9903 1.779791 +72.0556 3.54126 +72.998 1.357711 +73.0107 0.746923 +73.0397 0.511789 +74.0059 3.346263 +75.0137 0.236994 +78.0339 0.278338 +80.0495 14.491216 +81.0448 2.520382 +81.0573 0.960037 +82.0288 1.181399 +82.04 0.613536 +82.0526 1.523311 +82.0651 1.119249 +82.9951 0.698192 +83.024 0.86491 +83.0478 0.253584 +83.0604 0.173775 +84.0029 0.675341 +84.0318 0.761885 +84.0444 0.976138 +84.0557 12.235431 +84.9743 1.420394 +85.0107 19.431674 +85.0397 9.541539 +86.0059 3.199868 +87.0138 0.806994 +87.0264 0.529962 +90.0338 0.922283 +91.0417 0.279531 +91.9623 0.290983 +92.0495 1.492197 +93.0448 1.765335 +93.0573 1.197625 +94.0285 0.240054 +94.0401 1.561435 +94.0527 0.245827 +94.0652 0.887745 +95.024 0.650962 +95.0605 5.745264 +96.0445 2.882045 +96.0557 27.849862 +97.0108 22.924834 +97.0397 3.592142 +98.006 2.138979 +98.0237 0.984774 +98.035 0.788558 +98.0476 2.253279 +99.0012 2.915094 +99.0138 6.053255 +99.0264 2.343859 +100.0091 2.087639 +100.0216 13.776605 +100.0506 24.882961 +101.0057 1.027814 +101.0169 3.442468 +102.0009 0.31918 +102.0373 0.502622 +105.0449 2.29366 +106.0289 0.298827 +106.0526 4.538311 +107.0605 22.167108 +108.0445 1.123004 +108.0558 1.951499 +108.0683 16.504255 +109.0106 0.694864 +109.051 0.229669 +109.0761 1.825139 +110.0059 1.606274 +110.035 2.77224 +110.0602 1.025073 +110.0713 0.244089 +111.0012 1.158561 +111.0138 0.260431 +111.0264 0.266542 +111.0428 1.201921 +111.0553 1.547212 +111.0666 1.059031 +112.0216 36.814621 +112.0394 20.659159 +112.0506 6.195994 +113.0056 0.632226 +113.0169 4.300278 +113.0294 2.452337 +113.0584 0.65425 +114.001 0.313323 +114.0119 0.49947 +114.0247 1.138998 +114.0373 3.13578 +116.0276 0.201296 +117.0118 0.180856 +117.0449 0.141793 +118.0525 1.602314 +119.0605 12.246657 +120.0561 1.582018 +120.0683 31.132514 +121.0398 0.24737 +121.0633 0.484449 +121.0761 1.322552 +122.006 7.893776 +122.035 0.668121 +122.0714 1.895282 +123.0138 1.800843 +123.0554 0.564923 +124.0217 63.606386 +124.0507 8.727943 +125.0057 0.802166 +125.017 0.933822 +125.0294 0.788777 +126.0009 3.844008 +126.0121 2.862662 +126.0248 0.869077 +126.0373 8.603962 +126.9961 0.688194 +127.02 9.105269 +127.0325 1.01705 +128.0168 1.94967 +128.0278 20.436367 +129.0007 1.821955 +129.0118 1.834569 +129.0354 1.158336 +130.0197 3.117036 +132.0557 2.698901 +132.989 73.295909 +133.0635 4.193508 +134.0713 5.664626 +135.0554 1.079771 +135.079 0.569096 +136.0217 3.998393 +136.0395 0.662245 +136.0505 0.550413 +136.087 0.886688 +137.017 2.562452 +137.0345 0.330808 +138.012 0.25722 +138.0247 0.309614 +138.0372 0.490675 +138.0662 0.290065 +139.0326 52.580983 +140.0041 0.550394 +140.0165 4.752035 +140.0277 2.890685 +140.0403 1.042065 +140.0456 1.499646 +141.0118 0.686614 +141.0482 11.457956 +142.0323 1.199173 +144.0115 5.337167 +145.0637 1.778356 +146.0715 2.344803 +147.0667 1.677844 +147.0792 4.474824 +148.0508 0.970598 +148.0632 0.819905 +148.0745 0.867984 +149.0171 1.837765 +149.0824 2.022673 +150.0011 0.265424 +150.0246 1.007555 +150.0663 0.690329 +151.0326 30.40496 +151.0501 1.972207 +152.0166 9.195106 +153.0482 37.808803 +154.0072 1.540937 +154.0325 0.594028 +154.0433 0.997196 +155.0148 1.012522 +155.0275 0.727061 +156.0115 100 +157.0194 6.764839 +157.0303 3.289785 +158.0272 4.448708 +159.0221 0.19243 +159.0666 0.252896 +160.0507 0.578713 +160.0743 0.234376 +161.0823 8.061799 +162.0663 3.357938 +162.0902 3.307373 +163.0326 4.316241 +163.0741 0.888802 +164.0166 0.565871 +164.0278 2.614209 +164.0583 0.677626 +164.082 0.535089 +165.0117 0.967615 +165.0357 0.999295 +166.0435 23.833535 +167.0276 7.292354 +168.0115 4.967166 +168.0228 0.731281 +168.0591 1.248573 +169.0431 0.744731 +170.0271 0.261964 +172.0507 0.278522 +173.0585 0.715971 +175.0615 0.325589 +176.0457 0.142535 +176.0692 0.131245 +177.0119 0.671228 +177.0769 0.594449 +178.0435 17.96306 +179.0275 4.883649 +180.0591 6.56064 +181.0431 1.648292 +182.0385 1.134979 +183.0222 0.741448 +184.018 0.265384 +185.0379 0.724541 +189.0773 1.524893 +190.085 1.432078 +192.0228 2.949674 +193.0069 2.251344 +193.0545 2.659326 +194.0383 1.124317 +195.0225 4.520659 +195.0699 0.293008 +196.0541 0.718195 +197.0382 2.169106 +205.072 0.822126 +206.0284 0.207163 +206.0385 3.651561 +207.0224 2.622967 +208.0541 2.388427 +210.0334 3.154305 +221.0492 0.907788 +222.0336 0.31507 +223.0647 0.557651 +224.0488 0.249907 +225.0327 0.139531 +233.0668 0.483657 +234.034 0.166467 +252.044 4.713648 + +# SampleName = Droperidol +# InChI = InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) +# InChIKey = RMEDXOLNCUSCGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018835999981092755 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.1769 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000000000000010010000000001110110010111000100001011110001110011110001101110011111001110011100111101101011111111011111000000000000000000000000000 +50.0151 1.671627 +51.023 1.417073 +53.0022 0.817276 +55.0178 0.254812 +65.0386 0.514383 +69.0134 0.259733 +69.0336 0.157017 +71.0292 6.73901 +73.0084 0.412497 +74.0151 2.240446 +75.0229 20.620789 +79.0178 2.261075 +83.0291 0.366589 +91.0543 0.118071 +92.0497 0.260848 +93.0335 1.502124 +95.0292 10.54983 +99.0241 1.291436 +103.0542 0.131544 +105.0447 0.13624 +109.0448 1.502368 +111.0442 0.432992 +112.0319 0.213489 +113.0397 35.348225 +115.0544 0.184745 +117.0572 0.159608 +119.0607 0.137988 +123.0242 72.691613 +123.0352 100 +124.0324 0.868467 +127.0543 0.143835 +129.0446 0.146361 +130.0527 0.117147 +130.065 0.284163 +143.0605 0.187055 +144.0808 0.25098 +146.0526 0.514609 +155.0605 0.167742 +171.0553 0.461496 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +174.9723 3.165192 +178.0662 11.590936 +194.061 0.83133 +213.035 0.319946 +214.043 100 +222.0561 3.26044 +250.0194 13.318315 +258.0326 10.104657 +294.0095 3.498172 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03618800002413991 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.0543 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +50.0036 56.894261 +64.0193 4.536496 +66.0349 43.331924 +66.9989 2.417496 +68.9958 9.523831 +72.0005 3.875114 +73.0084 57.555796 +74.0037 49.483143 +76.0192 1.154603 +89.0145 3.322276 +90.0348 3.888861 +91.0302 22.103856 +93.0458 52.947538 +96.0005 0.680418 +97.0083 13.768665 +98.0036 52.12955 +99.0115 0.704136 +100.0192 8.86804 +102.0349 4.104253 +103.03 0.796184 +114.0349 22.040086 +115.03 2.77809 +116.9957 0.752213 +118.0099 0.624373 +120.0255 4.675464 +121.0082 5.145839 +122.0037 9.831279 +123.024 0.591782 +124.0194 6.705698 +127.0301 3.303634 +138.0349 8.099191 +139.03 4.260102 +140.0507 0.582416 +141.0459 3.793059 +147.0115 0.560925 +148.0192 10.139853 +149.0148 4.538034 +149.027 1.088818 +150.0349 4.254317 +151.0299 3.996271 +160.0379 1.2085 +163.0299 1.159448 +165.0457 60.734622 +166.0535 4.247768 +167.0615 1.04032 +169.0205 2.686074 +174.0222 3.569859 +175.0301 100 +176.0377 3.966801 +177.0455 3.182173 +194.0279 0.918806 +195.0362 6.6279 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380799995511552 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +55.0542 0.479326 +58.0651 0.644497 +67.0542 0.268778 +68.0494 0.138988 +69.0699 1.170525 +70.0651 1.479426 +82.0651 0.864687 +83.0729 1.192629 +83.0855 0.223716 +84.0808 0.652994 +95.0856 0.555117 +96.0808 0.123359 +97.0886 0.139138 +98.0964 0.137659 +124.1123 0.603745 +126.1277 100 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0819 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +69.0346 54.548493 +71.0503 100 +75.0241 42.473122 +93.0346 7.824154 +103.0189 2.184008 +119.0141 2.013734 +121.0296 51.18664 +134.0372 1.909952 +147.0088 2.09852 +147.0816 5.4755 +149.0562 1.544074 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011811999968358577 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0689 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +145.0261 0.225981 +245.0523 0.889082 +263.0629 2.080557 +265.0584 60.678866 +283.0689 100 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0819 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +69.0347 15.367666 +75.0241 100 + +# SampleName = Dimethyl-phthalate +# InChI = InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +# InChIKey = NIQCNGHVCWTJSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000001001000000000100010001010011000100101101111000000000000000000000000000 +77.0383 0.338158 +79.0542 0.349417 +95.0491 0.246323 +105.0448 0.163201 +107.0491 0.116272 +133.0285 5.156149 +135.0441 3.626257 +163.039 100 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +174.9723 2.144465 +178.0663 0.678608 +214.0429 46.075843 +222.0562 1.72108 +250.0195 19.046366 +258.0326 85.602846 +294.0095 100 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +173.9879 3.117188 +177.0582 5.116877 +178.0662 100 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011811999968358577 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0689 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +196.0632 0.365106 +217.0568 0.227612 +237.063 0.120975 +238.0481 0.109473 +245.0523 5.982325 +263.0629 1.500736 +264.051 0.106981 +265.0583 100 +266.0608 0.113915 +283.0689 9.106113 + +# SampleName = Doxepine +# InChI = InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- +# InChIKey = ODQWQRRAPPTVAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1696 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110001000101110110100010010000000000011000001101111011011110111111000000000000000000000000000 +53.0386 0.183271 +57.0334 0.190403 +58.0651 26.629008 +65.0385 0.150476 +69.0334 0.155602 +70.0651 2.856987 +71.073 0.408387 +72.0807 0.968171 +77.0384 0.418149 +79.0542 2.332651 +81.0335 0.188287 +82.0651 0.359995 +84.0808 26.21926 +85.0886 2.835887 +91.0542 16.017998 +95.0491 0.585251 +103.0543 0.181176 +105.0335 0.349638 +105.0448 0.168865 +105.07 0.861849 +107.0491 100 +114.0913 0.196738 +115.0542 9.626878 +117.0698 20.760459 +119.0491 2.495253 +121.0647 0.440773 +128.062 0.736911 +129.0698 9.841605 +131.0491 3.841697 +141.0699 13.645957 +142.0777 7.404704 +143.0855 1.597323 +145.0647 0.27558 +150.0914 0.400252 +153.0698 0.2404 +157.0648 1.045912 +158.0966 0.158418 +165.0698 2.129994 +166.0777 1.275709 +167.0855 3.124714 +171.1044 0.237995 +172.1121 0.254438 +173.1199 1.653554 +174.1279 0.242924 +176.1069 0.155164 +177.0698 0.162473 +178.0777 2.719078 +179.0855 6.043201 +181.0649 0.255095 +181.1011 2.733767 +186.1277 0.914939 +189.1146 0.302888 +191.0855 1.784458 +192.0933 3.259105 +193.0647 0.405818 +193.1012 1.336516 +194.0727 6.95206 +195.0805 7.934555 +202.0777 6.192704 +203.0855 0.19811 +204.0934 0.177478 +205.1015 0.490125 +206.0729 0.153846 +207.0805 7.9064 +207.1169 8.683709 +209.0961 4.126999 +215.0856 0.734991 +216.0932 0.562147 +217.1013 9.936046 +218.1091 0.325502 +219.0806 0.655668 +219.1169 0.286757 +220.0883 13.103711 +233.0961 0.798081 +234.1039 0.50953 +235.1118 19.980847 +237.1276 0.236612 +250.1225 0.176587 +280.1696 21.899612 + +# SampleName = Perfluorobutane sulfonic acid (PFBuS) +# InChI = InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) +# InChIKey = JGTNAGYHADQMCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0071279999929174664 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.943 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +63.9625 3.936253 +79.9575 100 +98.9559 8.23251 + +# SampleName = Diphenyl-phthalate +# InChI = InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H +# InChIKey = DWNAQMUDCDVSLT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0965 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000100010011110001010100101001111000000000000000000000000000 +50.0151 15.506296 +51.023 34.18537 +53.0386 36.387685 +55.0179 2.331182 +65.0022 0.928912 +65.0386 0.444453 +67.0542 0.41463 +68.9971 0.168368 +75.0228 0.235622 +77.0385 80.696782 +79.0541 0.136751 +80.0255 0.123129 +81.0335 4.053931 +91.0542 0.567739 +93.0698 0.110207 +94.0413 1.94628 +95.0491 100 +105.0335 4.642135 +105.0447 73.619541 +106.0417 0.698439 +109.0648 0.423306 +115.0542 15.189891 +119.0127 0.208582 +121.0285 1.212356 +121.0396 0.145898 +127.0542 0.788592 +139.0539 0.156082 +141.0698 14.864364 +145.0648 0.660741 +149.0233 0.144764 +150.0461 0.17565 +151.0542 2.509075 +152.0621 20.113217 +153.0699 2.539251 +155.0494 0.24775 +155.0603 1.696516 +168.0569 0.882741 +169.0648 2.911328 +179.0602 1.263648 +183.044 0.94955 +197.0598 1.69745 +225.0543 0.200571 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +50.0151 1.124873 +51.0229 1.017595 +53.0386 1.010435 +63.0228 0.608513 +64.0307 0.136304 +65.0386 0.111634 +66.0464 0.687195 +75.0229 1.290085 +76.0306 1.456922 +77.0385 4.518468 +78.0463 0.560267 +81.0335 0.307853 +89.0385 1.853863 +90.0464 0.321465 +91.0541 0.260975 +92.0257 0.53497 +94.0413 0.257775 +95.0491 3.790384 +98.9994 0.137099 +99.0228 0.14732 +101.0385 0.145102 +102.0337 0.574641 +102.0463 0.838794 +103.0414 0.48218 +103.0543 0.44027 +104.0492 0.111385 +105.0335 0.746178 +105.0447 3.01611 +112.0075 0.141419 +113.0385 0.328277 +115.0543 0.758945 +116.0496 0.100519 +117.0209 0.10731 +117.0574 0.455598 +125.0153 0.139548 +125.0385 1.145631 +126.0464 2.643349 +127.0418 0.592768 +127.0542 1.572804 +128.0495 5.825819 +128.062 1.536548 +129.0447 1.068011 +129.0573 1.065747 +130.0289 0.602028 +130.04 0.713435 +130.0652 0.279374 +137.0387 0.249715 +139.0058 0.25914 +139.0543 0.908136 +140.0494 3.023202 +141.0574 0.641876 +145.0648 1.102764 +146.06 1.894127 +149.0388 0.236423 +150.0464 5.807691 +151.0542 16.591025 +152.0494 3.371037 +152.0621 53.011107 +153.0573 9.548803 +153.0699 8.164292 +154.0651 4.472548 +155.0603 2.995883 +155.0729 1.839203 +163.0541 0.394864 +164.0494 4.515603 +165.0575 0.881208 +166.0653 0.340777 +167.0732 0.50845 +168.0569 0.151293 +169.0648 31.538118 +170.0601 2.62604 +173.0152 0.575818 +174.0106 0.634408 +176.0497 0.595751 +177.0574 20.426083 +178.0651 100 +179.061 15.269422 +179.0729 67.766963 +180.0807 58.904183 +182.06 2.710614 +183.0679 1.895487 +183.0801 0.458988 +185.0471 1.46004 +186.0231 0.388918 +186.0549 0.420245 +187.031 0.305333 +188.0261 0.451903 +188.0496 0.480934 +189.0339 0.119352 +189.057 0.121458 +190.0648 0.503957 +194.06 1.444007 +195.0678 0.135949 +196.0758 3.013378 +200.0261 1.970436 +204.0557 1.118991 +206.0602 3.727908 +207.0679 5.256277 +208.0757 4.926 +211.0628 3.410104 +212.0263 0.400578 +213.034 12.747226 +214.0419 23.399975 +216.0212 2.15843 +217.029 0.705571 +241.029 1.083304 +242.0367 6.363778 +243.0443 0.433315 +245.0238 1.335975 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011811999968358577 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0689 +# NumPeaks = 206 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +50.0151 5.274471 +51.0041 2.727051 +51.0229 2.496878 +52.0182 0.698493 +52.0308 0.617326 +53.0022 3.149267 +53.0386 0.499331 +53.9975 0.488967 +55.0177 0.124909 +56.0495 0.378451 +57.0135 5.714854 +61.0072 0.595203 +62.0151 1.318386 +63.0229 5.266539 +64.0181 0.496411 +64.0307 0.655918 +65.0022 0.477067 +65.0386 2.222756 +66.0099 0.12852 +66.0338 1.264704 +66.0464 0.667724 +67.0416 0.293634 +68.9946 10.741553 +69.0135 1.927703 +71.0291 2.374575 +74.0151 21.120099 +75.004 25.648537 +75.0229 100 +76.0181 4.044473 +76.0306 1.046509 +77.0021 0.420599 +77.0132 0.145119 +77.0196 0.408863 +77.0385 1.542895 +78.0338 8.369583 +78.9978 0.123085 +79.0178 0.877841 +79.0416 2.352017 +81.0135 3.815222 +82.0287 0.100307 +83.0292 0.799809 +84.0369 0.149244 +85.007 0.126671 +86.0151 0.477269 +87.0229 2.615058 +88.0182 0.648763 +88.0307 7.089582 +89.0385 7.259495 +90.0339 0.674219 +90.0464 6.690339 +91.0416 0.778358 +92.0257 0.459435 +92.0368 0.297416 +92.0495 0.37384 +92.9947 0.783192 +93.0135 0.792627 +93.0335 0.638836 +93.0447 1.730223 +94.0213 0.36673 +95.0103 3.224328 +95.0291 12.184296 +95.0492 1.506727 +96.0444 3.916106 +98.0151 0.977583 +99.0041 7.178648 +99.0229 3.44835 +100.0181 3.144134 +101.0022 0.84196 +101.0198 0.866554 +101.0385 0.173071 +102.0338 1.439853 +103.0291 1.344234 +104.0495 0.454683 +105.0135 0.931766 +105.0448 1.07449 +107.0292 1.661953 +108.037 0.390177 +111.0228 0.105564 +111.0444 0.10041 +111.0478 0.659059 +112.031 0.185065 +113.0388 28.136846 +114.0279 1.257412 +114.0338 5.30179 +114.0464 10.882565 +115.0355 0.271491 +115.0416 3.778107 +115.0543 3.605412 +116.0495 0.927592 +117.0135 1.686445 +117.0573 4.332848 +118.0287 0.108581 +118.0412 1.945272 +118.0525 0.332184 +119.0104 3.979061 +120.0205 0.557366 +120.0244 0.253545 +120.0371 0.113371 +120.0443 0.54032 +121.0397 0.645638 +122.0151 1.965102 +123.023 10.156226 +123.0353 27.316148 +124.0182 7.42448 +125.0197 16.740425 +126.0275 0.164575 +126.0338 0.370337 +126.0465 0.282287 +127.0416 0.167746 +128.0494 1.193163 +129.0446 1.299244 +130.04 1.818336 +131.0292 0.421107 +131.0491 0.150837 +132.0372 0.625666 +132.0441 0.585709 +132.057 4.040325 +133.0448 4.440525 +134.0399 0.530805 +134.0602 0.415863 +137.0198 0.438502 +138.0275 0.511685 +138.0337 0.700777 +139.0417 1.464989 +140.0495 60.901311 +141.0259 0.4517 +141.0448 0.847602 +141.0573 4.855147 +142.0214 0.174723 +142.0288 0.434295 +142.0463 0.681877 +142.0525 3.287369 +143.0105 0.742667 +143.0292 5.285772 +144.0244 0.778217 +144.0371 0.935431 +144.0443 0.358081 +145.026 11.628234 +146.0603 0.109753 +147.0105 0.130049 +147.0353 0.455841 +148.0181 0.290796 +148.0305 0.455216 +149.0199 0.122642 +150.015 0.290809 +150.0339 2.735901 +151.0289 0.320239 +151.0355 0.339289 +151.0417 0.668759 +152.0495 0.178172 +153.0447 0.460607 +154.0399 0.448273 +156.0442 0.121871 +157.0522 1.183971 +158.0402 1.898589 +158.06 0.670536 +159.0478 0.511325 +159.0552 0.935889 +160.037 0.169465 +161.0196 0.157202 +161.0394 0.939268 +162.0275 2.198197 +162.0346 0.415028 +163.0228 0.395394 +163.0351 0.723006 +164.0307 0.951941 +164.043 0.678683 +165.0261 0.109668 +165.0447 1.031921 +166.0526 8.910103 +167.0604 6.081295 +168.0242 0.145274 +168.0445 1.922975 +168.0682 2.799117 +169.0324 1.526761 +169.0393 0.152543 +170.0213 0.724612 +170.0401 1.335609 +171.0359 0.687338 +171.0477 0.676203 +172.0305 0.958981 +173.0507 0.133305 +176.0308 0.151511 +177.0446 0.330247 +178.0398 0.662212 +179.0603 0.176296 +182.0336 1.341125 +182.0412 0.593783 +185.0709 0.368203 +186.0345 0.102709 +186.0587 0.836134 +188.0506 0.961279 +189.0384 2.265388 +189.0464 0.164857 +190.0461 0.874236 +191.0415 0.823421 +195.0552 0.512977 +196.043 0.405894 +197.0509 2.389115 +198.0461 0.174824 +206.0408 0.179185 +208.0369 0.125649 +215.0417 0.940142 +216.0489 0.117905 +217.0571 1.143286 +235.0479 0.185051 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 135 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0036 3.416723 +51.0239 1.711672 +53.0032 2.066832 +55.0189 1.726948 +59.0138 1.320417 +63.024 10.819679 +64.0192 1.20872 +65.0033 8.985826 +65.0397 3.208785 +65.9986 33.831333 +67.019 3.731207 +68.0143 2.788775 +68.9982 25.391442 +69.0346 3.167479 +71.0138 0.547074 +76.0192 0.478929 +78.0349 0.570048 +79.019 5.283884 +81.0345 1.074677 +83.0138 0.541233 +84.009 5.989053 +85.0295 0.360103 +89.0396 2.374756 +90.0349 1.330212 +91.0189 2.65614 +91.0553 1.771968 +92.014 0.49786 +93.0346 4.297421 +94.0298 0.333384 +95.0139 16.535854 +96.0091 12.508585 +96.993 1.685672 +97.0295 2.874952 +106.0424 0.450982 +107.014 0.415637 +108.0217 3.628885 +109.0294 4.932168 +115.0553 1.546118 +117.0347 4.716442 +118.0299 0.352165 +119.0502 10.957136 +120.0092 2.124882 +120.0455 0.54938 +121.0295 5.22865 +121.066 1.295376 +122.0247 1.568014 +123.0088 6.364552 +124.0166 1.638944 +124.0402 0.435017 +126.056 0.42022 +130.0424 15.470193 +131.05 2.065754 +133.0294 0.267396 +133.0665 0.306007 +134.0246 2.592668 +135.0091 0.41366 +137.0246 1.038343 +137.0397 0.485609 +138.0196 0.704989 +138.0474 0.440678 +139.0149 4.075674 +139.0553 1.29259 +141.0346 2.375654 +141.0712 0.380531 +143.0502 11.345755 +144.058 0.680667 +145.0294 1.515026 +145.0659 1.682557 +147.02 0.535931 +147.0453 0.325956 +148.0041 2.950435 +149.0118 1.100258 +149.0359 0.327154 +150.0197 1.083184 +154.0426 1.918442 +155.0504 3.469322 +156.058 2.326171 +157.0656 2.648622 +158.0373 13.108887 +159.0452 17.626017 +161.0243 1.748634 +163.0151 0.49118 +165.0344 1.561963 +167.0503 10.123107 +169.0296 1.17655 +169.0657 2.948128 +170.0373 1.275696 +171.0452 8.153744 +172.053 5.211097 +173.0607 9.136373 +180.0581 4.053089 +181.0655 2.755886 +182.0373 4.531478 +183.045 23.670545 +184.0529 0.731468 +185.0608 4.260218 +186.0324 0.424563 +187.0401 8.958389 +191.05 1.697114 +193.0295 0.598893 +193.0658 1.751061 +194.0735 0.42007 +195.0452 5.560806 +196.0529 5.805707 +197.0607 6.037308 +199.0763 1.116343 +204.058 1.714188 +205.0658 0.338416 +207.0448 1.840083 +208.0527 2.766909 +209.0608 8.205923 +210.0319 2.519012 +210.0561 1.784549 +210.0687 0.401559 +211.0402 100 +213.0556 0.496003 +219.0451 0.637743 +220.0531 1.356122 +221.0499 0.302801 +221.0607 1.324041 +222.0684 0.395298 +223.0402 1.276385 +224.0481 3.949239 +225.0559 3.735969 +232.0529 0.671142 +233.0607 1.550371 +235.0408 1.368073 +237.056 4.000999 +239.0351 25.43775 +240.043 8.027579 +248.0479 1.639333 +249.0559 0.623755 +250.0512 0.326016 +253.0509 0.69828 +261.0557 0.592304 + +# SampleName = Droperidol +# InChI = InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) +# InChIKey = RMEDXOLNCUSCGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018835999981092755 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.1769 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000000000000010010000000001110110010111000100001011110001110011110001101110011111001110011100111101101011111111011111000000000000000000000000000 +50.0151 0.697661 +51.023 0.532912 +53.0022 2.36343 +53.0386 0.144806 +57.0135 0.352859 +59.0292 0.186824 +63.0229 0.349811 +65.0386 0.869915 +68.0057 0.153548 +69.0135 3.383914 +71.0292 2.119993 +73.0084 0.14821 +74.0151 34.139535 +75.0229 100 +77.0386 0.149511 +79.0178 0.644429 +80.0494 0.171907 +83.0291 0.591722 +89.0023 0.29579 +89.0385 0.260272 +93.0335 0.288766 +95.0292 9.827514 +96.037 0.166698 +99.0242 0.309463 +105.0448 0.148514 +109.045 0.233088 +111.0442 0.14919 +113.0397 11.29647 +115.0543 0.112166 +116.0495 0.103809 +120.0369 0.269644 +123.0353 27.15502 +124.0323 0.221472 +129.0447 0.116602 +146.0526 0.267312 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +50.0152 3.32115 +51.023 2.476144 +52.0182 0.529689 +53.0023 33.900966 +53.9975 7.648107 +54.0101 0.584329 +55.0179 0.486216 +62.0152 1.137799 +63.023 2.736583 +65.0387 100 +67.9893 4.567518 +68.9972 0.313965 +74.0152 3.34404 +75.023 2.209372 +92.0258 0.552968 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 247 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +55.0189 0.244861 +57.0345 0.139152 +59.0138 0.118548 +63.024 3.187323 +65.0033 1.118001 +65.0396 0.657783 +65.9985 3.087915 +67.019 0.753855 +68.0142 0.233351 +68.9982 3.707795 +69.0346 1.47059 +71.0139 0.666056 +72.9933 0.121484 +78.0349 0.274231 +79.0189 1.042947 +80.0268 0.643383 +81.022 0.282666 +81.0346 0.84198 +82.0299 0.119788 +83.0139 0.844615 +84.009 4.51 +85.0295 0.277401 +86.0247 0.115259 +90.0349 0.111597 +91.0189 1.216008 +93.0345 1.329571 +94.0296 0.110876 +95.0138 6.036715 +96.0091 1.629225 +96.0454 0.269568 +96.9931 3.332434 +97.0294 1.1921 +99.0089 0.503147 +100.0768 0.146875 +106.0298 0.263572 +107.0138 1.088133 +108.0217 2.819426 +109.0295 3.581798 +110.0248 0.122231 +110.061 0.246942 +111.0088 0.601621 +117.0346 1.236362 +118.0298 0.147716 +119.0139 1.563078 +119.0502 4.684009 +120.0091 0.219071 +120.0455 0.137289 +121.0295 0.792152 +121.0535 0.137881 +121.0658 2.048329 +122.0248 0.714463 +122.0611 0.102587 +123.0088 3.43151 +123.0324 0.465753 +124.0165 1.739468 +124.0404 0.366008 +124.9879 0.395555 +125.0242 0.776512 +125.072 0.53024 +126.0196 0.389662 +126.056 2.285991 +129.0712 0.21378 +130.0424 0.811469 +133.0168 0.114186 +133.0658 0.117941 +134.0247 1.80146 +135.0088 3.483543 +135.0452 0.306843 +136.0167 0.138296 +136.0403 0.140096 +136.0767 0.228667 +137.0244 0.93342 +137.0482 0.40887 +138.0196 1.099752 +138.0562 0.259235 +139.0149 4.02079 +141.0195 0.398008 +142.9986 1.362167 +143.0502 1.036526 +144.0581 0.664749 +145.0295 0.276654 +145.0659 0.283407 +146.0246 0.133985 +146.0377 0.57985 +147.0452 0.34472 +148.0039 0.299031 +149.0118 0.601035 +149.0243 0.221312 +149.048 0.134753 +149.0607 0.340041 +149.9959 0.535106 +150.0196 2.925473 +151.0037 0.673173 +151.0274 0.241194 +152.0115 0.264002 +152.0354 0.608349 +152.0716 0.142394 +153.0194 0.252305 +154.0382 0.117651 +155.0501 0.141252 +156.058 0.264531 +157.0658 2.147705 +158.0373 3.830623 +159.0451 2.688828 +159.0816 0.980675 +161.0245 0.465691 +161.0607 0.144733 +162.0197 0.863647 +163.0037 0.552405 +163.0274 0.288112 +164.0117 0.308814 +164.0355 0.292718 +166.0511 0.105533 +167.0223 0.112183 +167.051 0.106918 +168.0666 0.31078 +169.0256 0.145708 +169.0658 0.868559 +171.0451 0.912209 +171.0816 0.472662 +172.0531 3.696523 +173.0607 23.523718 +174.0323 0.303876 +175.0764 0.383806 +177.0307 0.656652 +178.0145 0.822108 +180.0581 0.549329 +181.0661 1.023895 +182.0373 0.127626 +183.0451 1.075082 +183.0815 0.610974 +184.0532 0.49298 +185.0608 3.789488 +186.0318 0.704322 +186.0686 0.934794 +187.04 5.090317 +187.0764 0.973444 +188.0479 0.287651 +193.0661 0.461276 +194.0736 0.408715 +195.0454 0.689207 +195.0818 0.787712 +196.0529 4.766413 +197.0608 2.840491 +198.0321 0.374967 +198.0685 0.288958 +199.04 0.238948 +199.0765 1.559701 +201.0192 0.472896 +201.0557 1.14653 +203.0352 0.118901 +203.0715 1.55692 +204.0426 0.473705 +204.058 0.287557 +206.0741 0.117075 +207.045 0.120509 +207.0819 0.72698 +208.0528 0.727239 +209.0608 3.427599 +210.0685 1.170926 +211.04 3.805366 +211.0764 1.772371 +212.0481 1.721469 +213.0556 0.903433 +213.092 0.939022 +214.0272 1.473453 +217.0504 0.378909 +220.0528 0.600086 +221.0611 1.015455 +222.0323 0.101679 +222.0687 1.349568 +223.0397 0.422512 +223.065 0.107339 +223.0764 1.857249 +224.0479 3.803909 +225.0557 2.52122 +225.0921 0.750213 +226.064 0.500175 +226.0871 0.487036 +227.0713 1.752939 +229.0506 0.2451 +229.0872 0.134654 +232.0529 0.76288 +233.0608 1.432283 +234.0683 0.332214 +235.0399 0.793848 +235.0764 0.797552 +236.0483 0.667322 +236.0727 0.125846 +236.0846 0.226893 +237.0558 2.143831 +237.0926 0.443728 +238.0635 1.62881 +238.0873 0.232905 +239.0351 6.878763 +239.0713 1.270582 +240.0429 100 +241.0507 0.757325 +241.0869 0.702476 +246.0684 0.120208 +247.0637 0.318229 +247.0766 0.668349 +248.048 1.088019 +248.071 0.426781 +249.0556 1.865496 +250.0514 0.125769 +250.0631 0.787929 +250.087 0.112183 +251.0345 0.136942 +251.0712 1.340018 +252.0432 0.336602 +252.0668 0.278967 +252.1031 0.316491 +253.0508 1.1691 +253.087 0.134032 +254.0585 1.371639 +254.083 0.143706 +255.0663 3.475518 +261.0556 1.154659 +262.0644 0.233937 +262.087 0.327286 +263.0713 0.716647 +264.0427 0.671363 +264.0665 0.253171 +265.0505 0.504252 +265.0742 0.270564 +265.0874 0.352755 +266.0583 0.224512 +266.0821 0.301101 +267.0659 0.438209 +269.0819 0.149012 +275.0583 0.151316 +275.0717 0.2634 +276.0425 0.499241 +276.0664 0.147586 +277.0505 1.199201 +278.058 0.277141 +279.0667 0.323842 +280.0382 0.361833 +280.0983 0.329491 +281.0822 0.11887 +290.0221 1.415186 +290.0821 0.330051 +291.0527 0.115514 +291.0669 0.131376 +293.046 0.29 +293.1057 0.103433 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +53.0022 1.230107 +53.9975 0.308687 +55.0178 0.258336 +65.0386 100 +67.9892 0.397296 +80.0255 0.276639 +93.0335 4.289423 +98.0362 0.197221 +111.044 5.337103 +121.0284 8.499422 +121.0396 12.446275 +149.0234 3.177621 + +# SampleName = Droperidol +# InChI = InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) +# InChIKey = RMEDXOLNCUSCGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018835999981092755 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.1769 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000000000000010010000000001110110010111000100001011110001110011110001101110011111001110011100111101101011111111011111000000000000000000000000000 +95.0289 0.109359 +165.0708 4.786051 +187.0863 0.309638 +194.0975 71.17969 +246.129 0.162288 +380.1767 100 + +# SampleName = Droperidol +# InChI = InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) +# InChIKey = RMEDXOLNCUSCGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018835999981092755 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.1769 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000000000000010010000000001110110010111000100001011110001110011110001101110011111001110011100111101101011111111011111000000000000000000000000000 +95.0287 0.298237 +123.024 15.730626 +165.071 100 +187.0866 1.04855 +194.0977 8.318087 + +# SampleName = Droperidol +# InChI = InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) +# InChIKey = RMEDXOLNCUSCGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018835999981092755 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.1769 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000000000000010010000000001110110010111000100001011110001110011110001101110011111001110011100111101101011111111011111000000000000000000000000000 +50.0151 0.319844 +51.0229 0.208272 +71.0291 0.980984 +74.015 0.107615 +75.0228 1.01151 +79.0178 0.364341 +93.0335 0.252144 +95.0291 1.201255 +99.0241 0.199549 +109.0448 0.419866 +113.0397 5.372003 +123.0241 100 +123.035 17.478694 +124.0322 0.150882 +130.0651 0.122595 +135.0548 0.107109 +144.0809 0.20638 +165.0711 3.507797 +171.0553 0.173805 +172.0629 0.129191 + +# SampleName = Nortriptyline +# InChI = InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 +# InChIKey = PHVGLTMQBUFIQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1747 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000000100000100010000001000001110011000001100110100010010000000000001000001101101101011010111101000000000000000000000000000 +55.0542 0.132854 +70.0651 6.787061 +91.0542 43.550122 +105.0699 38.785342 +115.0539 0.350151 +117.0698 35.307937 +129.0698 2.899302 +141.0698 1.331256 +155.0855 11.75468 +167.0855 0.134637 +178.0777 2.613248 +179.0855 3.564163 +191.0855 17.864063 +192.0933 0.482835 +193.1012 1.108924 +202.0775 0.190394 +203.0851 0.162397 +204.0935 1.359646 +205.1013 6.361402 +207.1169 2.05524 +217.1013 0.133679 +218.109 5.769643 +231.117 0.800843 +233.1325 100 +264.1747 63.170174 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 224 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0151 2.95825 +51.0229 2.101171 +53.0022 3.32037 +53.0386 7.723282 +54.0338 1.598424 +55.0179 13.716845 +55.0417 4.68722 +56.0495 4.303823 +57.0335 0.304268 +57.0573 0.362247 +58.0651 29.549616 +62.015 0.444918 +63.0228 3.819174 +65.0386 11.559898 +66.0338 0.23557 +66.0464 0.385293 +67.0178 3.262275 +67.0417 1.475689 +67.0542 0.791786 +68.0257 0.754974 +68.0495 5.501476 +68.9971 16.406688 +69.0334 1.354097 +70.0651 14.700018 +71.0365 1.027463 +71.0729 0.837409 +72.0444 2.867538 +72.0808 0.455405 +75.0228 1.895648 +76.0307 0.198058 +77.0021 0.27756 +77.0385 4.170128 +78.0464 1.491681 +79.0178 5.085896 +79.0542 3.495622 +80.0494 2.509127 +81.0335 5.549191 +81.0573 0.9187 +82.0651 2.971702 +83.0127 3.015619 +83.0366 1.959222 +84.0444 0.368132 +84.0807 1.778688 +85.0285 0.181663 +86.0148 0.255244 +86.06 0.282545 +87.0227 0.264234 +88.0306 0.196065 +89.0385 4.409134 +90.0464 1.019752 +91.0542 41.091626 +92.0256 0.23572 +92.0494 0.268516 +93.0335 0.374806 +93.0573 0.849208 +93.0698 0.277307 +94.0414 0.382077 +94.0652 1.754452 +95.0127 2.716352 +95.0492 12.86703 +96.0443 1.136705 +96.0807 0.23579 +97.0285 1.321727 +97.0523 0.269403 +98.0601 12.611976 +101.0387 0.989138 +102.0464 6.088773 +103.0542 12.331304 +104.062 1.35609 +105.0336 2.563706 +105.0448 9.745744 +105.0699 1.967236 +106.0652 0.347565 +107.0129 1.382515 +107.0491 5.822462 +108.0443 0.403431 +109.0285 0.739782 +110.06 0.361477 +111.0077 0.784109 +111.044 0.302885 +113.0386 1.691335 +114.0464 2.178087 +115.0543 100 +116.0621 12.954733 +117.0699 13.160812 +118.0413 1.595595 +118.0653 0.217495 +119.0128 1.105645 +119.0493 1.403229 +119.0855 1.072259 +121.0283 1.613443 +121.0397 0.387149 +121.0643 0.220421 +123.0078 0.33113 +124.0155 0.208022 +125.0231 0.234134 +125.0387 0.802559 +126.0464 9.358135 +127.0542 54.249245 +128.0621 53.865122 +129.0447 2.360127 +129.0699 12.927191 +130.0416 0.257716 +131.0492 13.446346 +131.0856 1.227767 +132.0571 5.483555 +134.0601 0.260952 +135.0077 0.222977 +137.0233 0.766437 +137.0385 0.20377 +138.0462 0.444625 +139.0543 55.252612 +140.0621 45.991756 +141.0699 23.127984 +142.0414 1.014283 +142.0778 2.714523 +143.0491 0.808904 +143.0853 1.512601 +144.057 15.633836 +145.0649 24.933886 +147.0439 0.226556 +147.0804 0.448827 +150.0463 3.168568 +151.0543 3.990208 +152.0621 87.684088 +153.0699 23.94961 +154.0777 3.644642 +155.0493 5.3279 +155.0604 40.950263 +155.0855 3.014499 +156.0571 2.453577 +157.0649 6.918207 +158.0726 0.878509 +159.0442 0.335535 +159.0807 1.397494 +160.0519 7.834241 +163.0542 11.548072 +164.0621 11.904201 +165.07 92.435518 +166.0778 6.629171 +167.0491 1.362091 +167.0856 3.315625 +168.057 87.77335 +169.0648 22.160689 +170.0726 2.666748 +171.0441 0.666815 +171.0804 1.337133 +172.0517 1.711709 +173.0598 3.783792 +174.0675 0.430619 +175.0546 0.821014 +176.0621 27.270377 +177.07 6.988345 +178.0778 22.837344 +179.0491 2.83024 +179.0603 4.793923 +179.0854 2.276806 +180.057 7.357567 +181.0648 21.70864 +182.0726 4.01446 +183.0549 0.35164 +183.0804 1.601307 +184.0519 4.126705 +185.0597 1.096334 +185.0712 0.201814 +186.0675 0.200394 +187.039 1.158185 +187.0546 1.579953 +187.0754 0.809627 +188.0623 1.758164 +189.0699 20.938684 +190.0653 0.22341 +190.0779 2.1897 +191.0735 0.281659 +191.0853 1.724645 +192.057 4.667293 +193.0649 4.831002 +194.0727 6.738393 +195.0442 1.378633 +195.0805 2.330209 +196.052 10.392316 +197.0598 18.687146 +198.0674 3.826279 +200.0467 0.929073 +200.0621 2.518964 +201.0548 0.736074 +201.0698 0.787324 +202.0778 2.754593 +203.0597 0.285378 +203.0728 0.29818 +204.057 2.237698 +205.065 6.355666 +206.073 0.452539 +207.0441 0.410955 +207.0805 1.308592 +208.0518 1.989206 +208.0876 0.208445 +209.0595 1.608838 +210.0675 2.14648 +211.0392 0.828145 +211.0753 2.936167 +212.0471 0.792106 +213.055 0.437723 +217.0646 0.387162 +218.0727 1.61228 +219.0807 0.862241 +220.052 0.808818 +221.0599 6.591969 +222.0685 0.656775 +223.0391 0.380095 +223.0754 0.410648 +224.0465 0.997649 +225.0546 1.472217 +226.0628 1.632467 +229.0645 0.270206 +233.0598 0.404404 +234.0673 0.697692 +234.0908 0.216672 +236.0472 0.444205 +237.0545 0.272998 +238.0629 0.289583 +241.0495 0.241221 +249.0553 0.418339 +250.0626 0.365939 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021004000018365332 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.0193 +# NumPeaks = 16 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +57.9757 0.221881 +74.9911 0.668627 +83.014 0.181594 +156.0129 0.187384 +190.0066 0.167049 +233.0115 0.224205 +247.9823 0.166497 +247.9945 2.218111 +248.9901 0.363825 +255.0237 0.117194 +258.02 0.414099 +275.977 0.108292 +291.0005 16.863183 +326.9771 100 +388.0532 4.041605 +424.03 9.09426 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021004000018365332 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.0193 +# NumPeaks = 55 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +50.0036 1.420753 +56.9804 3.643661 +57.9757 21.972199 +58.9962 5.139879 +59.9914 1.105915 +64.0193 1.012804 +65.9986 47.201001 +66.9415 0.73587 +67.019 1.562451 +70.9837 22.486395 +71.9914 4.007139 +72.9993 45.442752 +74.0071 0.864933 +74.9911 46.218821 +81.9758 2.950021 +82.0299 23.895015 +83.0139 100 +83.9911 0.768076 +90.0351 0.854356 +99.9862 3.505472 +110.9915 0.688813 +112.9941 1.136064 +113.027 0.777124 +115.0302 2.941871 +116.0144 0.875009 +123.9959 3.638729 +139.0302 0.967013 +140.0507 1.604654 +141.0457 1.216172 +151.9912 7.152509 +158.0069 1.574004 +159.9728 5.649829 +165.046 5.708175 +166.0298 0.995448 +168.0456 4.93237 +169.0407 3.683808 +174.9958 2.82684 +175.0069 2.625952 +179.0375 1.28164 +183.9725 2.839264 +184.0229 1.138174 +189.9941 1.195545 +190.0066 1.007898 +191.0019 51.8811 +193.0402 1.309837 +193.9837 0.714425 +203.0019 0.680715 +216.0099 1.347899 +218.9792 1.646937 +225.9835 2.946988 +232.9706 1.337929 +233.013 6.441012 +240.0011 0.903312 +242.9966 1.387992 +271.9905 1.364411 + +# SampleName = Dicloxacillin +# InChI = InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) +# InChIKey = YFAGHNZHGGCZAX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.021004000018365332 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.0193 +# NumPeaks = 45 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010101110010111100001101010010100001011111111100010110110111111010111010101111111111000000000000000000000000000 +50.0036 5.33167 +56.9805 7.013693 +57.9758 35.151987 +58.9962 5.610444 +64.0194 2.162274 +65.0146 3.641958 +65.9986 100 +67.019 3.928871 +70.9837 34.280972 +71.9916 3.801092 +72.9993 70.614028 +74.0071 1.216361 +74.9912 45.313735 +81.9758 2.217744 +82.0299 32.125748 +83.014 99.955257 +83.9915 1.557469 +90.035 1.704564 +99.9864 1.995715 +107.0251 1.627716 +110.9913 1.248128 +112.9942 1.199334 +113.0272 0.954239 +114.0352 1.091582 +115.0303 3.475773 +116.0143 1.659145 +118.0302 1.746232 +123.9961 1.891226 +135.9963 2.157699 +139.0301 1.998715 +140.0509 1.719678 +141.0461 2.073237 +151.9911 6.701201 +152.038 1.11536 +166.03 1.371707 +168.0457 4.688834 +169.0408 2.070987 +174.9956 2.16925 +175.0067 0.994857 +183.0025 1.242765 +183.9732 1.507925 +189.9943 2.079238 +191.002 37.618277 +193.0408 1.589686 +218.9794 1.452455 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015276000056019257 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0884 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +157.0275 0.516106 +262.0625 100 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015276000056019257 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0884 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +50.0036 1.249476 +63.0115 0.379417 +64.0068 0.447777 +64.0193 3.373296 +65.0146 3.128119 +65.9987 3.132216 +68.0018 0.417353 +74.0038 1.496203 +87.0115 5.636295 +88.0068 1.30403 +88.0194 2.718149 +89.0146 1.476403 +90.0225 2.784391 +91.0066 0.443121 +92.0255 1.046592 +93.0095 1.105238 +95.0252 3.529687 +101.0146 1.028946 +102.0225 8.541099 +103.0062 0.288735 +103.0176 1.756318 +105.0332 1.045176 +106.0174 10.802222 +108.0206 0.267498 +113.0147 3.787192 +114.0225 2.81142 +115.0304 55.895598 +117.009 0.211219 +120.0092 0.308463 +129.0335 100 +130.0173 1.638106 +132.0205 1.65818 +133.0283 36.97317 +134.0123 0.419704 +136.0155 2.141677 +144.0204 0.295121 +145.0284 2.02114 +147.0202 1.344013 +149.0232 6.12749 +156.0206 12.188626 +157.0284 79.029775 +158.036 1.118605 +160.0155 16.015273 +173.0233 7.558243 +186.0311 0.260606 +188.0104 0.423042 +192.0461 0.325251 +206.0489 0.321758 +232.052 0.478691 +260.0473 0.54438 +262.0626 0.379804 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380799995511552 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +82.0647 0.181781 +97.0283 0.110342 +126.1277 100 +171.1485 0.103408 +172.1332 0.787346 +198.0765 0.119569 +216.0868 0.269406 +228.0692 0.134098 +234.0974 0.273208 +257.1859 0.125077 +287.1966 0.225286 +299.1964 0.579117 +317.2071 0.980662 +359.2176 10.129767 +389.2104 1.743806 +407.221 14.440447 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03825199996754236 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0845 +# NumPeaks = 182 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +50.015 0.426341 +51.0228 0.493619 +52.0181 0.102617 +53.0022 0.162708 +57.0134 0.13528 +63.0228 0.147602 +65.0385 0.319202 +66.0337 0.106706 +67.0416 0.163106 +75.0228 1.376784 +77.0021 1.211845 +78.0338 4.50622 +79.0416 0.806535 +80.0493 0.263565 +83.0291 3.704602 +89.0385 1.902585 +90.0464 0.406765 +92.0494 0.138565 +93.0447 1.080304 +95.0292 0.478866 +95.0365 0.343745 +96.0443 6.806786 +98.015 0.144164 +99.0229 2.801146 +106.0651 2.320528 +107.029 0.137126 +109.0448 100 +110.0482 0.102722 +110.0601 0.151033 +112.0393 0.151949 +115.0542 0.31871 +117.0571 0.144767 +119.0291 4.829689 +121.0396 1.70627 +123.0352 0.431997 +127.0353 0.350443 +128.0619 0.338297 +129.0569 0.103056 +133.0259 0.638608 +133.0448 0.172718 +134.0401 0.491864 +137.0396 0.949062 +139.0353 7.126174 +140.0494 9.937522 +141.0259 0.124735 +142.0525 1.070191 +145.0258 0.741543 +147.0352 15.354563 +151.0356 0.103024 +153.0571 0.416756 +154.0651 3.397567 +155.0603 0.653856 +155.0729 1.054103 +156.0682 0.171268 +157.0448 2.146951 +158.0338 0.637261 +158.0401 1.61369 +159.0416 17.915235 +164.0494 4.120573 +165.0383 0.831738 +165.0447 0.87193 +165.0569 0.497758 +166.0463 0.16235 +166.0528 0.255148 +166.0651 1.014308 +167.0603 6.112164 +168.0443 0.117568 +168.0683 0.384586 +171.0477 0.162229 +172.0366 0.123612 +174.0525 0.568372 +175.0604 0.740768 +176.0307 0.326069 +177.0511 0.820404 +179.0602 1.014822 +180.0681 2.798889 +181.076 38.037026 +182.0332 0.543173 +182.0606 0.603902 +182.0838 6.589299 +183.0476 0.336054 +183.0555 0.565344 +183.0681 0.450758 +184.0557 25.886914 +185.0447 1.287832 +185.0513 0.312965 +185.0634 0.450178 +185.0707 1.682041 +186.0587 12.073561 +187.0351 0.128039 +187.0429 0.460563 +188.0431 0.137307 +188.0506 0.878596 +189.0384 4.033428 +190.0457 0.947698 +190.0536 0.14037 +191.0603 5.992908 +192.0443 0.429266 +192.0681 3.87075 +193.033 0.136196 +193.0763 0.410088 +195.0553 3.230811 +196.043 0.31358 +197.0507 2.191606 +198.0589 0.363045 +199.0664 0.151564 +200.0443 0.268377 +202.0462 0.65981 +202.0663 0.278126 +203.0539 1.143199 +204.0495 0.104988 +204.0618 1.622321 +205.0461 0.344152 +206.0334 0.12151 +206.0419 0.127058 +207.0416 0.260606 +208.0367 0.799001 +208.0631 0.722218 +209.0444 4.842235 +209.071 20.474796 +210.0395 0.709024 +210.0589 12.536351 +210.0788 10.625783 +211.0666 14.146456 +212.032 0.34485 +212.0503 1.578091 +212.0742 0.928225 +213.0384 0.465348 +213.0661 0.693917 +214.0448 1.453523 +214.0555 1.189394 +215.0415 2.330992 +216.0495 6.606626 +216.0614 0.747963 +217.0572 8.247099 +219.0554 1.720071 +219.0657 0.139912 +220.0506 0.381813 +221.051 1.506315 +224.0678 0.33052 +227.062 0.303508 +228.0495 0.169635 +229.0575 1.82402 +229.077 0.40374 +230.065 3.550217 +231.0728 4.886069 +232.0568 1.047254 +233.053 0.742045 +234.052 2.339371 +235.0478 7.311983 +235.0595 0.494106 +236.0556 79.478553 +237.0394 5.349153 +237.0639 0.580019 +238.0538 0.83953 +239.0614 8.745917 +241.0571 5.608558 +244.0439 0.752917 +245.0521 0.620322 +248.0387 0.106915 +248.0557 0.448242 +249.0634 5.631474 +250.0712 1.082173 +251.0425 1.784187 +251.0788 0.723257 +252.0623 0.493854 +253.0581 0.969215 +257.052 2.43211 +258.0599 3.218757 +259.0677 7.206733 +260.0555 0.482061 +261.0631 0.427056 +262.0552 0.283634 +263.0426 6.543678 +264.0505 85.90806 +265.0542 0.124877 +268.045 0.79539 +277.0583 2.047966 +277.0777 0.287906 +278.0656 0.796539 +279.0739 5.340114 +281.0531 1.745454 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +356.157 4.764065 +382.1359 3.001046 +400.1467 100 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01819200002728394 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2065 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +50.0036 46.090645 +51.0239 12.701604 +52.0193 22.10902 +53.0032 31.60426 +55.0189 100 +56.9804 25.872566 +57.0346 19.313786 +58.006 3.496375 +59.0138 44.6385 +60.9754 31.027777 +63.9625 5.006265 +64.0193 8.039878 +65.0033 10.651905 +65.0397 13.160024 +65.9985 16.208435 +66.0349 48.05429 +67.019 69.474233 +68.0142 52.062326 +68.9982 91.917176 +69.0346 49.7765 +70.0299 11.165979 +71.0139 50.769421 +71.9675 2.439758 +72.9754 23.832357 +72.9933 11.244795 +73.9832 33.584151 +76.0193 13.283395 +77.0033 3.205721 +80.014 3.242877 +80.0506 11.376047 +80.9804 5.315739 +81.022 27.070087 +81.0346 9.593197 +82.0298 13.531263 +82.9962 10.36495 +84.9754 2.681675 +85.0295 3.580017 +87.0087 4.181592 +90.0349 4.398577 +94.0298 88.940021 +95.0138 3.096022 +97.0295 8.99516 +98.0248 4.904126 +105.022 9.240777 +106.0298 2.431555 +108.0216 15.331968 +109.017 4.204594 +118.03 3.744083 +122.0248 15.377649 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01819200002728394 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2065 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +55.0188 0.455097 +57.0345 0.781144 +58.006 0.158399 +59.0138 11.180861 +67.0189 0.360632 +68.9982 1.442237 +69.0346 1.608602 +71.0139 74.393591 +72.9932 1.167607 +73.0296 1.140451 +75.0088 0.529724 +79.0189 0.244607 +80.0506 1.149508 +81.0345 9.792835 +83.0138 1.871732 +83.0502 17.461521 +85.0295 25.710181 +87.0087 4.080727 +89.0244 13.605266 +94.0298 0.16775 +95.0138 2.165571 +95.0502 0.370641 +96.0216 0.638876 +97.0294 10.024984 +99.0451 16.165899 +100.0403 0.172946 +101.0243 1.101849 +101.978 0.823087 +107.0139 0.26758 +107.0375 0.140223 +107.0502 0.701545 +108.0216 1.121486 +108.0454 0.198533 +109.017 1.183246 +109.0294 23.225422 +110.0248 0.455345 +111.0086 0.484138 +111.0451 8.463098 +113.0244 3.585474 +115.0401 17.554934 +117.0015 6.455085 +123.0452 0.744284 +124.0403 3.445245 +125.0243 3.976918 +126.056 0.367522 +127.04 81.019976 +129.0556 1.897774 +134.0247 0.174856 +137.0067 0.248554 +139.0401 0.230063 +143.0347 0.182165 +151.0274 0.642146 +151.04 2.491445 +153.0431 0.71694 +154.0334 0.151457 +169.1346 100 +170.1186 30.570569 +195.1501 0.669863 +197.1294 2.182115 +207.1501 0.883779 +209.1295 0.32214 +209.1659 4.245892 +211.1452 2.409413 +212.129 0.397757 +223.1452 7.053192 +223.1814 0.794284 +225.1245 1.684154 +225.1608 6.200174 +233.1658 2.7773 +235.1452 5.336861 +237.1608 12.08578 +239.1404 0.360896 +239.1765 2.34676 +241.1557 10.72244 +249.1608 1.933722 +251.1765 0.7309 +253.1557 24.241134 +259.145 14.361074 +260.1529 0.222423 +261.1606 1.798879 +263.176 1.04901 +264.1478 0.281859 +265.1556 4.70453 +267.1713 9.014153 +273.161 0.241341 +277.1556 29.236627 +279.1712 1.596727 +281.1871 0.82533 +292.125 1.968329 +295.1661 1.236828 +297.1817 4.353405 +307.1485 3.237211 +310.1358 1.373354 +321.1821 0.222182 +325.159 15.663844 +339.1922 0.285816 +343.1696 1.595645 +357.2027 0.330235 +361.1805 0.183772 +405.2064 30.232289 + +# SampleName = LSD +# InChI = InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 +# InChIKey = VAYOSLLFUXYJDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03842000000986445 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.207 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001100010010110001111001111110001000011101111001110010011000000011001101100111101111010111111000000000000000000000000000 +54.0339 0.147991 +55.0178 2.142662 +56.0495 1.771821 +58.0651 0.16524 +68.0494 0.330281 +70.0651 0.626685 +72.0443 5.663981 +72.0807 1.659571 +74.0964 9.431862 +84.0443 0.131922 +86.0964 0.638833 +94.065 0.164847 +100.0755 0.619577 +103.0542 0.145556 +115.0542 1.851215 +116.062 0.288808 +117.0573 0.508519 +126.0462 0.145364 +127.054 0.289461 +128.062 1.936807 +128.1069 0.8078 +129.0698 5.279762 +130.0652 1.30086 +139.0541 1.049699 +140.0491 0.152775 +140.062 1.619364 +141.0698 1.844147 +142.0651 0.299975 +144.0808 0.451896 +145.0648 0.441406 +151.0539 0.83363 +152.062 27.522976 +153.0699 70.458071 +154.0651 15.448098 +155.0603 1.401114 +155.0729 1.589199 +155.0855 1.367217 +156.0808 1.95746 +163.0541 1.314339 +164.062 5.593915 +165.0699 11.693205 +166.0652 2.643007 +166.0772 0.552308 +167.073 32.099274 +168.057 2.059513 +168.0808 5.189124 +169.0649 1.545089 +169.0762 0.292995 +169.0884 0.138302 +170.0599 0.131846 +170.0964 0.433273 +171.0805 1.283657 +177.0701 0.108979 +178.0651 8.955042 +179.0614 1.186856 +179.0729 12.350273 +180.0572 6.359261 +180.0807 75.524817 +181.0647 8.370571 +181.0759 6.509319 +181.0885 11.291957 +182.0838 11.913392 +182.0964 5.130219 +183.0917 0.102815 +184.0518 2.046454 +184.0756 0.345923 +185.0469 0.16724 +190.0651 8.268086 +191.0729 37.72877 +192.0807 20.510116 +193.0761 13.804306 +193.0885 1.919324 +194.0599 1.332958 +194.0964 8.233264 +195.0918 0.862269 +195.1041 2.510205 +196.0519 0.160369 +196.0996 0.743813 +196.1119 0.678116 +197.1073 2.120219 +204.081 0.517452 +205.0762 4.620056 +206.0602 1.132028 +206.0839 5.562111 +206.0961 0.533002 +207.0681 42.202143 +207.0917 100 +208.0757 7.645371 +208.0995 10.283789 +209.0832 0.101911 +209.1072 0.981834 +219.0917 0.6253 +220.0994 3.437608 +221.1073 9.103756 +222.1152 1.028779 +223.123 3.548781 +235.0862 0.42287 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380799995511552 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +53.0022 2.856302 +53.0386 1.307964 +53.9975 0.925101 +54.0339 2.577342 +55.0417 2.438353 +55.0543 11.399653 +56.0495 3.032852 +57.0573 1.887087 +57.0698 0.14132 +57.9872 0.509655 +58.0652 4.64664 +61.0107 0.800319 +65.0386 2.925121 +67.0417 13.522898 +67.0542 6.423883 +68.0495 55.486185 +69.0573 1.487708 +69.0699 5.596852 +70.0651 33.947043 +71.0731 0.155833 +72.0806 0.125247 +77.0386 0.109139 +78.0087 0.149201 +79.0542 1.717548 +80.0495 4.076975 +81.0574 3.063361 +82.0651 100 +83.0729 15.683994 +84.0808 2.923836 +91.0543 0.613138 +93.0699 0.408526 +94.0652 2.178397 +95.0491 0.215025 +95.0731 0.179518 +95.0855 0.558641 +96.0808 12.368579 +97.0888 1.051015 +98.0964 0.422964 +105.0447 0.56375 +108.0808 0.159385 +124.112 0.910157 +126.1278 5.738733 + +# SampleName = Clomipramine +# InChI = InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 +# InChIKey = GDLIGKIOYRNHDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04758400001492191 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1623 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000011000010000111000001000000110101011001100110100110010010000011011000101101111001011010111101000000000000000000000000000 +56.0495 1.453195 +58.0652 100 +70.0652 0.133636 +71.073 1.751603 +84.0808 0.232486 +86.0965 18.766722 +91.0543 0.263332 +103.0542 0.121986 +125.0154 0.276118 +130.0652 0.199147 +144.0811 0.120329 +158.0967 0.139562 +165.0701 1.175467 +167.0732 0.141441 +178.0779 0.235305 +179.0858 0.198132 +180.0811 0.108071 +190.0652 0.110144 +191.073 0.91832 +192.0809 6.438794 +194.0966 0.117587 +201.0343 0.497453 +204.0811 0.401506 +205.0887 0.194567 +206.0967 2.34947 +207.1045 1.409641 +212.0391 0.166405 +214.0422 0.196709 +218.0967 0.176967 +219.1046 0.111482 +220.1124 1.604435 +226.0421 1.328705 +227.0499 14.63049 +228.0576 0.137968 +234.128 0.628547 +240.0574 0.214928 +241.0654 0.134298 +242.0733 1.180971 +254.0734 0.298758 + +# SampleName = Clomipramine +# InChI = InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 +# InChIKey = GDLIGKIOYRNHDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04758400001492191 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1623 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000011000010000111000001000000110101011001100110100110010010000011011000101101111001011010111101000000000000000000000000000 +56.0495 0.626941 +58.0652 100 +71.073 0.98799 +86.0965 84.775075 +91.0543 0.142263 +105.07 0.152406 +125.0155 0.108999 +158.0966 0.115748 +206.0969 0.540289 +207.1045 1.694639 +214.0417 0.138474 +220.1123 2.959992 +227.0499 9.69401 +234.1279 0.892749 +235.1359 1.728431 +240.0578 0.119229 +242.0733 10.669519 +254.0737 0.209538 +270.1046 0.398497 + +# SampleName = Marbofloxacin +# InChI = InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = BPFYOAJNDMUVBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009308000016972073 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1463 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000001001000010100001000010000000000001100110000111010001110111110001010111110111101111101111000111111110111111111011111111111111000000000000000000000000000 +70.0652 0.162296 +72.0807 3.834496 +276.1142 2.282121 +277.062 0.113266 +320.1041 13.021172 +345.1355 0.59388 +363.146 100 +364.1486 0.130201 + +# SampleName = Marbofloxacin +# InChI = InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = BPFYOAJNDMUVBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009308000016972073 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1463 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000100000000000001001000010100001000010000000000001100110000111010001110111110001010111110111101111101111000111111110111111111011111111111111000000000000000000000000000 +56.0495 0.973449 +57.0573 1.117122 +58.0651 0.301558 +70.0651 13.977994 +71.073 0.311622 +72.0807 100 +82.0651 0.319978 +84.0807 0.108528 +85.076 0.664445 +164.0505 0.946556 +171.0553 0.190417 +178.0298 0.246279 +185.0344 0.177792 +185.0709 0.33812 +191.0377 0.102705 +191.0617 0.252299 +192.0455 2.281291 +204.0456 1.833629 +205.0409 4.575302 +206.0613 1.381072 +213.0659 0.916511 +215.0617 0.204784 +216.0457 0.314992 +218.0487 0.125506 +219.0565 0.528347 +230.0248 0.13615 +231.0564 0.355081 +233.0721 2.356222 +248.0356 0.14245 +249.0307 1.070461 +254.0558 0.121394 +259.0513 0.345358 +259.0753 0.102209 +261.0909 0.4577 +274.0622 0.410699 +274.0987 0.378745 +276.1147 0.147898 +277.0619 2.496764 +287.07 0.833269 +302.0937 0.471524 +320.1042 0.402728 +345.1357 3.741416 +363.1462 3.242807 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01819200002728394 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2065 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +50.0036 12.833538 +51.0239 5.235395 +52.0192 11.733221 +53.0032 7.008234 +55.0189 70.005632 +56.9805 6.930574 +57.0346 38.488106 +58.006 6.280214 +58.0297 3.966805 +59.0139 65.80026 +60.9754 9.962415 +63.0239 1.19455 +63.9625 2.266229 +64.0192 1.333487 +65.0032 4.10879 +65.0397 11.147948 +65.9985 8.958553 +66.0349 30.273447 +67.019 31.523115 +68.0142 31.667512 +68.9983 69.549199 +69.0346 83.538807 +70.0299 16.665725 +71.0139 100 +71.9676 1.322819 +72.9755 7.732254 +72.9933 10.726884 +73.0296 4.924629 +73.9833 22.879645 +76.0193 4.463942 +77.0034 3.74824 +78.0349 10.088461 +79.0189 3.92007 +80.0142 2.012739 +80.0506 12.712445 +81.022 39.810226 +81.0346 24.82679 +82.0298 17.831002 +82.9962 7.886367 +83.0138 4.227851 +83.0502 7.870111 +84.0092 1.87666 +84.0217 5.327787 +84.0454 2.10875 +85.0295 19.85606 +86.0009 0.913375 +86.991 1.399907 +87.0087 10.583057 +88.9702 4.31529 +89.0033 1.360537 +90.0349 4.934916 +93.0345 2.074905 +94.0298 97.914173 +95.0139 8.423254 +96.009 1.130733 +96.0454 1.123367 +97.0295 13.372775 +98.0247 9.69794 +98.9911 1.054216 +99.9988 1.17785 +101.9781 1.850625 +104.0141 1.806049 +105.022 11.503481 +106.0298 4.230518 +107.0378 1.910315 +108.0217 35.063585 +108.0454 2.050521 +109.017 8.488595 +109.066 1.892281 +110.0247 1.196645 +110.991 4.733115 +118.03 5.04839 +120.0455 1.285862 +122.0248 28.6184 +123.0326 4.93263 +124.04 1.671176 +138.0019 10.385257 + +# SampleName = Marbofloxacin +# InChI = InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = BPFYOAJNDMUVBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009308000016972073 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1463 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000000000100000000000001001000010100001000010000000000001100110000111010001110111110001010111110111101111101111000111111110111111111011111111111111000000000000000000000000000 +56.0495 4.825487 +57.0573 4.971522 +58.0651 0.882851 +68.0495 0.291149 +69.0573 0.189853 +70.0651 29.66874 +71.0729 0.887062 +72.0807 100 +82.0651 0.664142 +84.0807 0.170174 +85.076 1.200147 +89.0385 0.192393 +102.0338 0.174007 +103.0542 0.397037 +107.0292 0.430784 +109.0449 0.904792 +116.0494 0.676942 +122.0401 7.150417 +123.0352 0.206514 +128.0494 0.520418 +129.0447 1.665581 +130.04 0.137726 +130.0651 1.358659 +132.0243 0.16481 +133.0447 0.265711 +134.0401 0.956876 +134.06 0.402919 +135.0239 0.162311 +135.048 0.673309 +136.0557 3.330397 +138.035 0.599378 +140.0492 0.180346 +143.0602 0.157627 +144.0444 0.807167 +146.0398 0.181617 +147.0353 0.209332 +147.0476 0.208049 +148.0557 2.378802 +149.051 0.770695 +150.0351 2.04174 +151.0428 0.14356 +153.0456 0.167465 +155.0602 0.202502 +156.0444 0.320038 +156.068 0.228073 +157.0397 5.616843 +158.0237 1.242147 +158.0601 1.501 +159.0355 0.372594 +160.0557 0.382086 +162.0351 1.374975 +163.0303 0.792946 +163.0426 1.14729 +164.0506 6.030575 +165.0456 0.181128 +167.0601 0.159846 +169.0757 0.224074 +171.0554 1.085593 +173.0507 0.29275 +174.0351 0.441385 +175.0299 0.169593 +175.0426 0.147433 +175.0499 0.128748 +176.0506 1.695422 +177.0462 0.29242 +177.0584 0.532757 +178.0299 2.675399 +178.066 0.261814 +179.0254 0.398834 +179.0373 0.217918 +180.0456 0.437471 +183.0555 0.290017 +184.0633 0.273956 +185.0347 1.809412 +185.0711 0.855116 +186.0348 0.143781 +186.0547 0.372674 +187.0298 0.264741 +187.0664 0.157892 +188.0506 0.543668 +189.0458 0.38866 +190.0295 0.225883 +190.0537 0.689403 +191.0377 1.528939 +191.0612 0.270047 +192.0455 3.402832 +193.0171 0.814527 +198.0657 0.227181 +203.025 0.562665 +204.0332 0.186238 +204.0457 3.468116 +205.0404 5.8441 +205.0528 1.136515 +206.0242 0.151742 +206.0613 0.932726 +211.0739 0.298542 +212.0578 0.247521 +213.0661 0.580185 +215.0615 0.392024 +216.0452 0.279415 +218.0241 0.17253 +218.0485 0.349526 +219.0561 0.258518 +231.02 0.574157 +231.0563 0.475525 +231.0803 0.448841 +236.0352 0.428886 +244.0509 0.205628 +248.035 0.177799 +249.0307 0.850193 +254.0554 0.16049 +259.0504 0.174644 +272.0466 0.895231 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010072000009131443 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0373 +# NumPeaks = 241 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +50.015 0.229421 +51.0229 0.40231 +52.0182 0.21948 +53.0386 5.087112 +54.0338 3.760094 +55.0291 24.145112 +56.0495 3.030353 +57.0448 21.134346 +57.9746 0.3065 +57.9872 1.281447 +58.0288 0.933927 +58.995 4.22536 +59.9665 0.466459 +59.9903 3.906635 +62.0059 1.492505 +65.0386 5.181356 +66.0339 8.828995 +67.0291 0.461762 +67.0417 2.169513 +67.0543 0.986371 +68.0495 27.046287 +68.9794 1.314478 +69.0448 23.697361 +69.9746 1.272696 +70.0288 1.310602 +70.0401 0.236589 +70.0652 0.496345 +70.995 4.491692 +71.0353 4.628686 +71.9903 4.351752 +72.0557 4.736905 +72.9981 9.098264 +73.0107 2.550484 +74.0059 8.865815 +75.0138 1.697482 +78.0339 3.319749 +79.029 0.245577 +79.0417 0.98452 +80.0495 50.623676 +81.0448 6.3386 +81.0573 4.269036 +82.0288 3.250988 +82.04 1.69631 +82.0526 4.788407 +82.0652 2.38119 +82.995 1.787659 +83.024 0.557571 +83.0478 1.880614 +83.0605 0.537041 +83.9903 2.138238 +84.0029 5.151599 +84.0319 1.539171 +84.0445 4.109812 +84.0557 20.422474 +84.9744 2.968422 +85.0107 40.482487 +85.0397 10.366868 +86.0059 8.080826 +87.0139 1.633051 +87.0263 0.939329 +89.0169 0.339224 +90.034 4.842742 +91.0417 1.464873 +91.9624 3.015208 +92.0496 3.53849 +93.0448 7.103846 +93.0574 4.126384 +94.0401 2.32015 +94.0528 0.350233 +94.0653 1.502307 +94.9953 0.839008 +95.0241 1.017486 +95.0605 16.327962 +96.0445 8.57667 +96.0557 42.855332 +97.0108 68.707469 +97.0398 5.025268 +97.9934 0.444952 +98.0059 5.359375 +98.0185 1.212504 +98.0238 1.583838 +98.035 0.441241 +98.0476 2.51208 +99.0012 15.219144 +99.0138 15.873204 +99.0263 5.802592 +100.009 6.2629 +100.0216 16.288417 +100.0506 19.772922 +101.0057 2.909359 +101.0169 8.012459 +102.0008 0.488551 +102.0248 0.447188 +102.0373 0.401665 +105.0448 7.129874 +106.0288 0.951774 +106.0526 13.305357 +107.0605 44.069584 +108.0558 3.095791 +108.0683 37.782192 +109.0108 1.560557 +109.0762 5.354443 +110.0059 6.750538 +110.035 2.050505 +110.0602 2.14846 +110.0713 0.501843 +110.9901 0.289362 +111.0012 2.155208 +111.0138 1.024857 +111.0265 0.41581 +111.0429 1.651682 +111.0554 1.394538 +111.0665 1.145071 +112.0216 56.912842 +112.0394 55.57982 +112.0504 5.721209 +113.0056 0.837801 +113.0169 6.976706 +113.0294 2.996664 +114.0014 0.386002 +114.0247 1.028023 +114.0374 4.339774 +117.0448 0.46828 +118.0526 4.617521 +119.0605 36.752897 +120.0559 4.948427 +120.0683 49.69119 +121.0399 0.83877 +121.0638 0.821935 +121.0762 1.965302 +122.006 20.062193 +122.0715 2.792328 +123.0138 5.557296 +123.0555 1.525195 +124.0217 74.679251 +124.0394 3.991635 +124.0507 5.497636 +125.0058 0.954521 +125.0169 3.066325 +125.0295 1.601798 +126.0009 3.853659 +126.0122 3.611109 +126.0248 2.033829 +126.0373 8.278938 +126.9961 1.268721 +127.02 15.434502 +127.0326 1.077677 +128.0168 3.321207 +128.0278 23.211056 +129.0006 2.29468 +129.0119 1.801233 +129.0356 0.396111 +130.0197 3.886322 +132.0558 5.867049 +132.989 100 +133.0636 8.54835 +134.0061 0.518303 +134.0475 0.401764 +134.0714 7.87482 +135.0553 2.202946 +135.0792 1.189215 +136.0217 5.711783 +136.0394 0.853058 +136.0507 0.492188 +136.0871 0.559293 +137.0169 6.69542 +137.0345 0.552804 +138.0122 1.025657 +138.0248 1.790605 +139.0326 57.132478 +140.0038 0.416558 +140.0165 5.596837 +140.0278 2.76348 +140.0404 1.905681 +140.0453 0.540424 +141.0119 1.228946 +141.0482 7.449403 +142.0324 2.08338 +144.0115 5.573958 +144.0559 1.016322 +145.0637 2.074945 +146.0714 3.291844 +147.0552 0.326749 +147.0666 2.15423 +147.0791 3.503547 +148.0508 1.318531 +148.0631 0.499131 +148.0743 1.140901 +149.0171 2.563919 +149.0822 1.011313 +150.0009 0.962601 +150.0249 2.24112 +150.0664 0.512722 +151.0326 32.689188 +151.0501 2.455691 +152.0166 7.846483 +153.0482 20.358138 +154.0069 0.452712 +154.0434 0.523467 +155.0149 1.574832 +155.0273 0.234439 +156.0115 83.876119 +157.0194 5.857935 +157.0306 1.285107 +158.0273 2.116761 +160.0744 0.289695 +161.017 0.440189 +161.0823 7.672193 +162.0663 2.203076 +162.0903 2.02699 +163.0326 3.261902 +163.0741 0.426836 +164.0278 4.222172 +164.0579 0.50318 +164.082 0.281701 +165.0118 1.441259 +165.0357 1.605289 +166.0435 12.213366 +167.0276 8.959107 +168.0116 3.423929 +168.0229 0.323669 +168.0594 0.556996 +169.0436 0.334695 +172.0508 0.294453 +177.012 0.303083 +177.0771 0.260289 +178.0435 10.047197 +179.0274 2.831942 +180.0588 1.656475 +181.0441 0.347901 +182.0386 1.178068 +189.0771 1.262167 +192.0227 1.393954 +193.0068 1.996538 +193.0541 0.486725 +195.0228 2.667113 +196.0531 0.257702 +206.0269 0.263118 +206.0386 0.857652 +208.0534 0.334855 +210.0337 0.566534 + +# SampleName = Marbofloxacin +# InChI = InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = BPFYOAJNDMUVBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009308000016972073 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1463 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000000000000000000100000000000001001000010100001000010000000000001100110000111010001110111110001010111110111101111101111000111111110111111111011111111111111000000000000000000000000000 +51.0229 0.105695 +52.0181 0.104761 +53.0022 0.456635 +54.0339 0.245062 +55.0179 0.116941 +55.0416 0.265617 +56.0495 10.576756 +57.0573 9.384613 +58.0651 1.97938 +65.0386 0.15506 +67.0416 0.287007 +68.0494 0.420422 +69.0573 0.267637 +70.0651 38.924855 +71.0729 1.318724 +72.0807 100 +75.0229 0.799522 +78.0338 0.526779 +82.0651 0.914536 +83.029 0.5622 +83.0603 0.125048 +85.076 1.651145 +88.0182 0.44342 +89.0385 1.797401 +90.0338 0.144278 +92.0494 0.579453 +95.0291 0.330628 +95.0492 0.300303 +96.0245 0.128754 +96.0368 0.124707 +96.0444 0.334029 +97.076 0.250287 +98.0839 0.164249 +101.0385 0.10557 +102.0338 1.773289 +103.0543 1.509563 +104.0131 0.146027 +104.0494 0.580167 +105.0447 0.157422 +107.0291 2.794861 +108.0243 0.491295 +108.037 0.342414 +109.0448 4.794128 +110.0402 0.294642 +113.0398 0.640026 +114.0342 0.530418 +115.0417 0.612983 +116.0494 2.694123 +117.0573 0.413671 +118.0289 0.109078 +119.0491 0.14336 +120.0444 0.853203 +121.0323 0.474818 +121.0394 0.109115 +121.0448 0.145575 +122.0401 22.782993 +123.0239 0.379472 +123.0353 1.49643 +124.0192 0.286749 +124.0557 0.162467 +126.0347 0.121432 +128.0495 2.332432 +129.0447 5.623501 +129.0572 0.648402 +130.0288 1.922109 +130.04 0.892339 +130.0652 2.793444 +132.0244 0.836812 +132.0445 0.421683 +133.0448 0.841603 +134.04 3.449008 +134.06 1.063749 +135.0241 0.534953 +135.0478 3.698536 +136.0557 7.109114 +137.0511 0.110876 +138.035 1.190945 +140.0495 1.046743 +142.0289 0.157442 +142.0526 0.425696 +143.0241 0.12153 +143.0366 1.005647 +143.0603 0.36185 +144.0444 1.86755 +144.0557 0.370636 +146.0401 0.810348 +147.0353 1.586365 +147.0479 0.768048 +148.0192 0.518554 +148.0557 5.233694 +149.0273 0.238824 +149.0401 0.139926 +149.051 1.52739 +150.035 4.281082 +151.0302 0.360928 +151.0429 0.428569 +152.0506 0.366638 +155.0607 0.599467 +156.0443 0.596449 +156.0681 0.558564 +157.0397 6.75828 +157.052 0.631885 +158.0237 3.149393 +158.0401 0.311914 +158.06 2.030364 +159.0354 0.954399 +159.0549 0.149989 +160.0556 0.534304 +161.0515 0.121162 +162.035 2.061528 +163.0304 1.71898 +163.0428 3.605691 +163.0664 0.294249 +164.0506 5.743307 +165.0459 0.109513 +167.0605 0.292076 +171.0552 1.375972 +173.0507 0.46391 +174.0351 1.219736 +175.0302 0.438645 +175.0429 0.244144 +176.0387 0.562925 +176.0506 2.499067 +177.0466 0.477206 +177.0584 0.848935 +178.0299 2.617319 +178.0662 0.153172 +179.0252 0.375623 +179.0376 0.105542 +180.0455 0.760772 +182.0713 0.106307 +183.0556 0.457925 +184.0631 0.606699 +185.0346 1.225367 +185.0707 0.61476 +186.0347 0.342975 +187.0307 0.49367 +187.0666 0.13931 +188.0507 0.811316 +189.0462 0.71348 +190.0301 0.493623 +190.0536 1.136266 +191.0376 1.76919 +192.0454 2.621085 +193.0172 0.568235 +198.0665 0.143714 +201.0456 0.116327 +203.0252 0.801011 +204.0333 0.293178 +204.0456 2.553463 +205.0409 2.827052 +205.0533 0.566463 +206.0615 0.265271 +208.0401 0.102734 +211.0739 0.257597 +215.0616 0.408038 +216.0463 0.142451 +218.0247 0.12805 +218.049 0.13773 +231.0199 0.366405 +231.057 0.154424 +231.0803 0.120578 +236.0354 0.27962 +248.0348 0.10481 +249.031 0.604005 +262.0387 0.262976 + +# SampleName = Marbofloxacin +# InChI = InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = BPFYOAJNDMUVBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009308000016972073 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1463 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000100000000000001001000010100001000010000000000001100110000111010001110111110001010111110111101111101111000111111110111111111011111111111111000000000000000000000000000 +56.0495 2.136216 +57.0573 2.259885 +58.0651 0.636629 +68.0494 0.125198 +69.0573 0.184028 +70.0651 20.901625 +71.073 0.473417 +72.0807 100 +82.0651 0.526584 +84.0808 0.106898 +85.076 0.892994 +98.0838 0.136144 +116.0494 0.102067 +122.04 0.731502 +130.0652 0.198923 +134.0401 0.132446 +136.0557 0.732909 +138.0349 0.263894 +144.0444 0.162048 +148.0558 0.337767 +149.0511 0.243469 +150.0349 0.314566 +157.0396 1.499379 +157.076 0.144645 +158.0236 0.19714 +158.0601 0.750691 +162.035 0.428573 +163.0302 0.13932 +163.0427 0.123985 +164.0506 3.867054 +169.0758 0.113083 +171.0552 0.637097 +176.0507 0.599898 +177.046 0.166203 +177.0586 0.143708 +178.0299 1.383911 +178.0663 0.111609 +179.025 0.123551 +180.0451 0.284833 +183.0552 0.106674 +185.0346 1.08057 +185.071 0.586646 +188.0507 0.294639 +190.0535 0.135989 +191.0377 0.619987 +191.0615 0.376403 +192.0455 3.492211 +193.017 0.492883 +199.0502 0.105942 +204.0456 3.498942 +205.0409 8.390276 +205.053 0.837372 +206.0613 1.670185 +213.0659 0.907394 +215.0615 0.418446 +216.0456 0.312932 +218.0486 0.442729 +219.0563 0.521158 +230.0246 0.171484 +231.02 0.363996 +231.0563 0.430139 +231.0801 0.363156 +233.072 0.447157 +236.0352 0.241431 +247.0511 0.106576 +248.0356 0.282361 +249.0306 0.814608 +250.0515 0.103142 +254.0561 0.179221 +259.0515 0.425007 +259.075 0.170914 +261.0908 0.193718 +272.0463 0.385607 +274.0618 0.15946 +274.0984 0.162034 +277.0618 0.384784 +287.07 0.847282 +302.0933 0.100768 +345.136 0.205794 +363.1456 0.189139 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380799995511552 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +51.0229 0.141219 +53.0022 4.674656 +53.0386 1.96989 +53.9975 1.051226 +54.0339 7.134291 +55.0417 3.50495 +55.0543 10.05519 +56.0495 4.244521 +57.0573 2.388182 +57.9872 0.982254 +58.0651 2.452772 +61.0107 0.469001 +65.0386 5.0577 +67.0417 33.442311 +67.0542 4.481134 +68.0495 59.187517 +69.0573 1.079259 +69.0699 1.197402 +70.0651 19.448662 +78.0086 0.252151 +79.0542 2.052118 +80.0495 9.326361 +81.0573 5.47264 +82.0651 100 +83.0729 5.072826 +84.0808 0.995362 +94.0652 3.439178 +95.0492 0.97331 +95.0732 0.188725 +96.0808 9.670401 +105.0447 0.241313 +126.1278 0.256555 + +# SampleName = Cefazolin +# InChI = InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) +# InChIKey = MLYYVTUWGNIJIB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03792800004021046 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0227 +# NumPeaks = 42 +# MolecularFingerPrint = 000000010010000000000000000000000001000000001010010100000010000110000100001111111010100100110111111110011100011100001011111111100111100111110111010101001111111111111000000000000000000000000000 +56.9803 0.372744 +57.9757 15.408451 +69.0208 100 +80.0256 0.371563 +96.9994 0.406863 +97.0119 1.525631 +98.0072 0.446026 +98.0361 3.748788 +105.046 0.635295 +108.0318 0.843662 +109.0156 2.939889 +110.0122 0.558686 +112.0229 2.202985 +117.046 1.897623 +122.0071 2.235281 +123.0151 0.76126 +124.0228 2.594828 +126.0422 0.416413 +127.0085 2.947185 +127.0261 0.809864 +130.9744 35.25989 +133.0409 3.073364 +136.0104 1.658999 +136.0228 0.703857 +137.0181 6.907773 +140.018 0.575961 +140.9892 2.40116 +143.0035 5.610896 +150.002 1.918224 +156.0127 2.358456 +165.013 3.935267 +167.0287 60.235213 +168.0127 4.422709 +173.036 0.705895 +174.0437 11.104948 +178.0449 0.478429 +184.0299 3.867349 +207.0236 17.837186 +209.9807 1.356748 +234.0457 1.532283 +243.0643 0.516412 +251.0133 2.745899 + +# SampleName = Marbofloxacin +# InChI = InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = BPFYOAJNDMUVBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009308000016972073 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1463 +# NumPeaks = 153 +# MolecularFingerPrint = 000000000000000000000000000100000000000001001000010100001000010000000000001100110000111010001110111110001010111110111101111101111000111111110111111111011111111111111000000000000000000000000000 +50.0151 6.46807 +51.023 11.040177 +52.0182 3.136893 +53.0022 13.968078 +53.0386 2.237759 +54.0339 1.744565 +55.0178 0.506822 +55.0417 1.86454 +56.0495 45.607204 +57.0135 20.845551 +57.0573 12.634428 +58.0651 4.272064 +59.0291 1.335637 +61.0073 3.828161 +62.0151 8.112417 +63.0229 23.527909 +64.0181 1.929435 +64.0307 0.482858 +65.0021 0.515276 +65.026 0.361891 +65.0386 2.289489 +67.0416 1.710978 +68.0057 1.318242 +68.0495 1.77486 +69.0135 1.873563 +70.0213 2.115861 +70.0651 22.485975 +71.0291 3.29741 +71.0729 1.842559 +72.0807 23.445942 +73.0083 0.291019 +74.0151 17.214591 +75.0229 100 +76.0181 21.78813 +76.0307 2.425033 +77.0021 2.09588 +77.0385 3.639853 +77.9974 1.255807 +78.0338 6.89074 +79.0179 1.165744 +80.013 1.379951 +81.0135 18.132272 +82.0088 3.22597 +82.0213 1.592992 +82.0651 0.62912 +83.0291 25.101595 +84.037 2.634552 +85.0761 0.52082 +86.0151 1.234636 +87.0105 0.318508 +87.0229 6.279543 +88.0182 9.032097 +88.0308 6.512873 +89.0386 27.247942 +90.0339 3.29888 +90.0464 1.968942 +91.0542 0.507795 +92.0256 0.429108 +92.0493 0.480123 +93.0135 3.297826 +93.0336 0.301512 +94.0213 8.812926 +95.0292 11.819282 +95.0491 5.343833 +96.0244 7.522731 +96.0371 3.240923 +96.0444 5.531445 +97.0322 0.454382 +97.045 0.31241 +98.0152 1.476516 +98.04 1.812603 +99.0104 2.022397 +99.023 3.651687 +100.0182 15.218474 +101.026 1.388418 +101.0386 3.568685 +102.0338 14.834694 +102.0465 4.558377 +103.0178 0.487167 +103.0291 0.55291 +103.0416 1.13178 +103.0543 1.604027 +104.0131 2.526608 +104.0495 2.162575 +105.0136 2.658764 +105.0448 4.13717 +106.0087 0.489775 +106.0214 0.405643 +106.029 0.306065 +107.0292 60.079121 +108.0244 4.66926 +108.0369 10.99616 +109.0323 1.266103 +109.0448 18.542149 +110.04 0.649222 +112.0318 1.026043 +113.0396 11.148893 +114.0343 10.499424 +115.0416 9.135158 +116.0496 3.396749 +117.0573 1.188995 +118.0286 1.832599 +119.0166 1.577934 +119.0493 1.938167 +120.0244 1.662214 +120.0371 2.645131 +120.0442 3.288877 +121.0322 3.039791 +121.0402 0.247839 +121.0446 0.625246 +122.04 21.620336 +123.0353 23.372594 +124.0192 0.469818 +126.0345 1.545486 +127.0289 0.64249 +127.0416 0.373568 +128.0495 4.845548 +129.0446 10.832404 +129.0573 1.410049 +130.0288 0.556676 +130.04 5.175183 +130.0652 1.164968 +131.0292 1.270234 +132.0245 4.780092 +132.0445 0.563751 +133.0322 0.63217 +133.0448 2.442589 +134.0401 4.548156 +134.0599 0.466193 +135.0478 14.992181 +136.0558 1.13926 +137.0272 0.415813 +138.0346 1.427424 +140.0268 0.936672 +140.0495 2.342123 +141.0449 0.282643 +142.0288 0.530466 +143.0366 1.223866 +146.0401 1.213191 +147.0353 3.587386 +147.0478 0.36807 +148.0195 0.419485 +148.0307 1.91763 +148.0558 4.228511 +150.035 1.41428 +152.0506 0.636305 +154.0398 1.049472 +155.0604 2.236022 +157.0396 0.424557 +158.0401 0.571428 +159.048 0.316317 +162.0346 0.333399 +164.0504 0.38119 + +# SampleName = Marbofloxacin +# InChI = InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = BPFYOAJNDMUVBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009308000016972073 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1463 +# NumPeaks = 194 +# MolecularFingerPrint = 000000000000000000000000000100000000000001001000010100001000010000000000001100110000111010001110111110001010111110111101111101111000111111110111111111011111111111111000000000000000000000000000 +50.0151 2.231634 +51.0229 4.27891 +52.0182 1.418507 +53.0022 5.6545 +53.0386 1.667312 +54.0338 1.079051 +55.0179 0.258434 +55.0416 0.590446 +56.0495 47.376736 +57.0135 4.772298 +57.0573 25.317088 +58.0651 5.074247 +59.0292 0.331181 +61.0073 0.393938 +62.0151 1.274446 +63.0229 7.897567 +64.0182 0.415016 +65.0386 2.413168 +67.0416 1.674347 +68.0495 1.818201 +70.0651 67.871848 +71.0291 1.567864 +71.0729 3.092776 +72.0807 100 +74.0151 2.739487 +75.0229 36.588711 +76.0181 6.527644 +76.0307 0.446495 +77.0021 1.745661 +77.0385 3.006454 +77.9974 0.390134 +78.0338 5.865993 +79.0179 0.559228 +79.0415 0.361821 +80.013 0.942017 +80.0494 0.441485 +81.0135 5.296755 +82.0087 0.326248 +82.0213 0.513244 +82.0651 1.699709 +83.0291 12.716303 +83.0603 1.059117 +84.0369 1.294011 +85.076 2.368512 +87.0229 2.678416 +88.0182 6.431135 +88.0308 3.032551 +89.0386 22.995634 +90.0338 2.814215 +90.0464 1.084398 +91.0543 1.111322 +92.0257 0.358494 +92.0495 2.335162 +93.0135 0.428635 +93.0336 0.35818 +94.0213 3.153004 +95.0292 8.603273 +95.0491 5.394422 +96.0244 4.70708 +96.0369 2.52415 +96.0444 5.738616 +97.0323 0.421887 +97.0448 0.375374 +98.0401 1.918063 +99.0105 0.286839 +99.0229 0.462257 +100.0181 5.50625 +101.0386 2.584541 +102.0338 18.010902 +102.0463 2.672545 +103.0179 1.347566 +103.0289 0.419527 +103.0417 0.391681 +103.0542 4.709652 +104.0131 3.558509 +104.0494 3.375843 +105.0136 0.377133 +105.0448 3.944453 +106.0287 0.951229 +107.0292 42.339506 +108.0244 5.813077 +108.0369 7.72995 +109.0448 31.337774 +110.0402 2.395166 +111.0241 0.304116 +112.0182 0.517003 +112.0318 0.257085 +113.0396 10.95962 +114.0344 8.719784 +115.0417 10.424597 +116.0494 9.513338 +117.0448 1.18072 +117.0573 2.296862 +118.0287 0.979358 +119.0164 0.343549 +119.0491 1.701856 +120.0245 2.039281 +120.037 1.390853 +120.0444 4.900656 +121.0323 4.105102 +121.0396 1.323841 +121.0444 1.765176 +122.04 71.260627 +123.0241 2.794999 +123.0353 25.98793 +124.0192 1.778786 +124.0556 0.248873 +126.0347 2.341907 +127.0291 1.055744 +128.0495 7.798096 +129.0447 18.943857 +129.0572 3.202703 +130.0288 3.85397 +130.04 8.112629 +130.0652 4.008396 +131.029 1.058 +131.0603 0.30012 +132.0244 10.289122 +132.0443 2.094515 +133.0322 0.479007 +133.0448 4.414423 +134.0401 12.062903 +134.06 2.064694 +135.024 2.347692 +135.0478 23.242226 +136.0557 10.141029 +137.0272 0.476641 +138.0349 1.940735 +140.027 0.357646 +140.0494 3.906986 +141.0446 1.197947 +142.0289 1.773754 +142.0528 1.972014 +143.024 0.330509 +143.0366 3.19926 +144.0445 3.55386 +144.0557 0.514262 +145.0397 0.504093 +146.0399 2.592325 +147.024 0.470384 +147.0353 7.844553 +147.0476 1.849415 +148.0195 2.126007 +148.0308 3.120251 +148.0557 14.341935 +149.0269 0.475466 +149.0397 0.320938 +149.051 1.973246 +150.035 6.228685 +151.0302 0.377593 +151.0428 1.212621 +152.0506 1.305276 +153.0452 0.460426 +154.0399 1.434719 +155.0604 3.595715 +156.0443 0.573417 +156.0682 1.802404 +157.0397 2.94412 +157.0521 0.975007 +158.0237 2.679804 +158.0401 1.408034 +158.06 1.471294 +159.0353 1.151653 +159.0482 0.900944 +159.0549 0.368097 +160.0557 1.064835 +161.0515 0.398816 +162.0349 2.743362 +163.0301 1.544005 +163.0428 5.93842 +164.0506 3.574678 +165.0462 0.27966 +166.0296 0.351164 +167.0605 0.384256 +171.0553 0.565312 +173.0509 0.227117 +174.0348 0.918169 +175.03 0.585802 +175.0429 0.29107 +176.038 1.054579 +176.0507 1.696808 +179.0375 0.470018 +182.0713 0.920968 +183.0548 0.271001 +184.0625 0.327491 +187.0303 1.049769 +187.0663 0.269515 +189.0458 2.365125 +190.0295 0.547189 +190.0535 0.332692 +191.038 0.531259 +192.0455 0.949108 +204.046 0.905478 +205.0405 0.347496 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +242.0367 4.502709 +243.0445 22.187517 +278.0133 100 +296.0239 21.771127 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +57.0699 3.628519 +65.0385 0.221572 +149.0234 100 +163.0391 0.176169 +167.0344 0.1822 +181.0499 0.248526 +205.086 0.275867 + +# SampleName = Marbofloxacin +# InChI = InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = BPFYOAJNDMUVBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009308000016972073 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1463 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000000100000000000001001000010100001000010000000000001100110000111010001110111110001010111110111101111101111000111111110111111111011111111111111000000000000000000000000000 +50.0151 9.261153 +51.023 13.599606 +52.0182 3.922965 +53.0022 11.549388 +53.0386 1.916998 +54.0339 1.885363 +55.0417 0.512751 +56.0495 30.236409 +57.0135 32.659157 +57.0573 4.049007 +58.0651 2.671127 +59.0291 1.797596 +61.0073 7.541342 +62.0151 15.21723 +63.0229 29.602852 +64.0182 2.885811 +64.0307 0.335725 +65.0022 1.32585 +65.0259 0.403099 +65.0386 1.373404 +67.0416 0.533298 +68.0056 2.712586 +68.0495 1.138187 +69.0135 5.464519 +70.0213 3.356015 +70.0651 5.694345 +71.0291 1.756614 +71.0729 0.504078 +72.0807 4.114576 +73.0085 0.310764 +74.0151 42.879121 +75.0103 5.072589 +75.0229 100 +76.0181 26.133599 +76.0306 1.748412 +77.0021 1.688032 +77.0385 2.419051 +77.9974 0.984037 +78.0338 3.695498 +79.0178 0.914246 +79.0415 0.308829 +80.0494 0.295543 +81.0135 24.22901 +82.0087 3.599622 +82.0213 2.014246 +83.0291 20.022844 +84.0371 2.02838 +85.0072 1.409712 +85.0759 0.249429 +86.015 2.720437 +87.0104 1.198332 +87.0229 6.257466 +88.0182 8.008481 +88.0307 5.399383 +89.0386 15.171336 +90.0338 0.965232 +90.0464 0.485774 +91.0544 0.385837 +93.0136 3.981187 +94.0213 7.828088 +95.0292 5.582514 +95.0491 3.184644 +96.0244 3.390873 +96.037 2.066272 +96.0444 1.587045 +97.0323 0.309889 +98.0151 2.48228 +98.04 0.530142 +99.0104 6.02504 +99.0229 3.137987 +100.0182 12.379662 +101.0259 1.118826 +101.0386 1.378304 +102.0338 4.013285 +102.0464 2.054694 +103.0289 0.249823 +103.0416 0.241034 +104.0494 1.401578 +105.0135 2.57619 +105.0447 2.312057 +106.0087 2.352654 +106.0214 0.895626 +106.0289 0.206996 +107.0292 42.210611 +108.0244 1.942462 +108.037 4.905511 +109.0322 0.392119 +109.0448 5.219414 +112.0182 0.285702 +112.0315 0.269715 +113.0396 4.127812 +114.0342 6.713917 +115.0417 2.451599 +116.0495 0.393102 +117.057 0.299054 +118.0287 1.198953 +119.0167 0.43305 +119.0493 0.421378 +120.0243 0.363022 +120.037 1.439557 +120.0443 0.909969 +121.0323 1.219461 +122.04 5.13264 +123.0353 10.047746 +126.0345 0.431541 +127.029 0.247585 +127.0416 0.255029 +128.0494 2.295612 +129.0447 3.072431 +130.0398 1.744716 +131.0291 0.416093 +132.0245 1.992525 +133.0447 0.361941 +134.04 1.443523 +135.0479 4.023646 +138.0344 0.247144 +140.0266 0.328875 +140.0495 0.285497 +146.0401 0.445294 +147.0353 0.409038 +148.0555 0.996712 +154.0399 0.300942 +155.0602 0.435015 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +178.0651 0.873946 +179.0729 1.783943 +180.0807 3.260305 +182.0602 0.125824 +206.0601 0.802124 +207.0679 2.526896 +208.0757 5.970277 +213.034 0.811372 +214.0418 4.530719 +215.0496 2.624449 +216.0215 0.147789 +217.0289 0.137872 +241.0291 0.452275 +242.0367 16.909257 +243.0444 100 +262.9899 0.931331 +277.0058 0.109209 +278.0133 7.125683 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +50.0151 0.160748 +51.023 0.637925 +52.0183 0.152618 +53.0023 8.225016 +53.9975 1.773824 +54.01 0.292774 +55.0179 0.329304 +62.0151 0.113923 +63.023 0.566826 +65.0386 100 +67.9893 1.690463 +68.9972 0.135226 +74.0151 0.157943 +75.023 0.19342 +92.0258 0.1446 +93.0337 0.573094 +111.0441 0.865764 +121.0286 0.841371 +121.0398 2.161294 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01819200002728394 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2065 +# NumPeaks = 131 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +50.0036 0.388133 +51.0239 0.337682 +52.0192 0.400036 +53.0033 0.909301 +55.0189 16.021103 +57.0346 28.173835 +58.0061 2.144371 +58.0298 3.619108 +59.0138 33.174626 +60.9754 1.771983 +63.024 0.29678 +63.9624 0.320108 +64.0193 0.179946 +65.0032 0.786143 +65.0397 3.792007 +65.9985 2.174267 +66.0349 5.444594 +67.019 5.115215 +68.0142 5.276189 +68.0505 0.439144 +68.9982 18.652752 +69.0346 54.11204 +70.0299 11.208037 +71.0139 100 +71.9677 0.395389 +72.9754 1.12966 +72.9932 3.515619 +73.0296 6.145649 +73.9833 6.12075 +75.0088 1.360849 +78.035 2.700978 +79.019 2.650737 +80.0506 9.427715 +81.022 27.418403 +81.0346 31.078017 +82.0298 12.243293 +82.9962 1.724315 +83.0139 4.012645 +83.0503 10.01805 +84.0091 2.053647 +84.0216 6.667528 +84.0454 3.720698 +85.0295 49.877301 +85.0407 2.934695 +86.0247 0.215362 +86.991 0.843139 +87.0087 13.778077 +88.9703 2.516339 +89.0033 1.607411 +90.0349 2.282973 +92.0503 0.319782 +93.0346 1.363865 +94.0298 23.99027 +95.0138 4.305524 +95.0503 0.44697 +96.0089 0.196111 +96.0455 3.801755 +97.0294 20.025328 +98.0247 4.01728 +98.0611 0.483679 +98.0973 0.219578 +98.9909 1.087978 +99.0086 0.438608 +99.0452 1.828758 +99.9987 1.729079 +100.0406 0.207163 +101.9781 5.907309 +103.9937 0.31807 +104.0144 0.259058 +105.022 14.698361 +106.0298 3.346365 +107.0139 0.266104 +107.0376 3.07792 +107.0502 0.262005 +108.0217 22.502466 +108.0456 3.240396 +109.0169 13.222471 +109.0294 3.720127 +109.0658 4.157384 +110.007 0.318862 +110.0248 2.394706 +110.0611 1.527122 +110.991 1.040123 +111.0086 0.272021 +111.0325 0.325943 +111.0451 1.006815 +112.0405 0.30958 +113.0245 0.269866 +114.9859 0.344949 +118.03 0.731336 +119.0374 0.221616 +120.0456 0.944729 +122.0248 15.813568 +123.009 0.342888 +123.0326 3.009568 +123.0817 0.275282 +124.0403 6.808622 +125.0241 0.426065 +125.072 0.31404 +125.097 1.013197 +126.0561 0.89104 +126.0926 2.197163 +126.9859 2.042839 +133.0169 0.414908 +134.0248 1.393225 +135.0323 0.187457 +136.0408 0.229698 +137.0972 0.360439 +138.0019 7.129102 +138.0195 0.716661 +139.0095 0.350167 +139.1129 0.272032 +139.9938 0.214733 +145.0403 0.248915 +147.0325 0.827172 +149.0355 0.185862 +150.0196 0.231399 +152.108 0.362477 +165.9965 0.827266 +166.1237 0.266791 +168.1394 1.229363 +169.1346 10.023757 +170.1188 2.854231 +182.1549 0.254295 +186.0554 0.225541 +193.1349 1.925224 +195.1502 2.472701 +197.1293 0.84477 +209.1656 1.233101 +221.1655 0.235125 +223.1454 0.309498 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +242.0368 14.637217 +243.0445 73.2882 +278.0133 100 +296.0243 0.416046 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +53.0023 1.995695 +53.9975 0.422519 +55.0179 0.393584 +57.0699 0.455013 +65.0386 100 +67.9893 0.395649 +68.9972 0.105653 +80.0257 0.208646 +93.0336 3.615653 +98.0363 0.109312 +111.0442 4.300519 +121.0285 7.049074 +121.0398 10.918463 +149.0235 2.288493 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +53.0385 0.298832 +75.0228 0.216309 +76.0306 0.302443 +77.0384 0.900667 +89.0385 0.223745 +92.0255 0.237609 +95.0491 0.728127 +104.0494 0.104084 +105.0334 0.463603 +105.0448 0.551974 +128.0493 0.308855 +128.062 0.205143 +129.0573 0.233514 +130.0288 0.229707 +140.0495 0.193684 +146.06 0.199654 +150.0466 0.359071 +151.0542 2.555921 +152.062 11.762702 +153.0573 2.831261 +153.0699 3.04428 +154.0651 0.686047 +155.0604 0.381104 +155.0729 1.270842 +164.0495 0.800669 +166.0653 0.173282 +167.0729 0.241813 +169.0648 3.9711 +170.0601 0.247845 +177.0574 3.301085 +178.0652 46.252442 +179.0616 2.594068 +179.073 34.781761 +180.0807 100 +182.06 2.285185 +183.0679 1.490109 +185.0473 0.519576 +188.0262 0.230328 +190.0652 0.289653 +194.0604 0.511988 +195.0678 0.224292 +196.0757 2.106275 +200.0262 1.880826 +206.0601 4.993443 +207.068 15.347041 +208.0758 47.14851 +211.0629 1.962341 +212.0261 0.232419 +213.034 7.572738 +214.0419 43.603392 +215.0497 9.149174 +216.0211 1.600611 +217.0289 1.363508 +224.0266 0.331764 +227.0131 0.181032 +228.021 0.536279 +229.029 0.106187 +234.995 1.122103 +241.029 2.254909 +242.0368 47.998286 +243.0446 31.740687 +245.0238 0.798473 +262.9901 0.844791 + +# SampleName = Diethyl-phthalate +# InChI = InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +# InChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101010001010011001110101101111000000000000000000000000000 +121.0284 0.754558 +149.0233 100 +163.0386 0.191444 +167.0341 0.208964 +177.0547 1.427389 +181.0495 0.20307 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01819200002728394 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2065 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +59.0137 0.38553 +71.0139 1.63178 +83.0502 0.192107 +85.0293 0.171307 +89.0244 0.904745 +97.0293 0.139432 +99.0451 0.116822 +109.0294 0.314695 +111.0451 0.301046 +115.04 0.437813 +117.0015 0.194402 +125.0244 0.106649 +127.04 3.742376 +129.0554 0.101836 +151.0401 0.196813 +169.1342 0.803865 +170.1186 1.08786 +223.145 0.119202 +237.1611 0.108074 +241.1557 1.689143 +253.1556 0.646578 +259.1453 0.153261 +265.1554 0.31202 +267.1713 2.340386 +277.1555 1.0789 +285.1825 0.13429 +295.1663 0.208757 +297.1817 1.971967 +307.1483 0.33457 +321.181 0.100847 +325.1589 1.084548 +339.1913 0.203743 +343.1697 0.927317 +357.2031 0.28088 +405.2061 100 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +174.9721 6.059882 +178.0662 68.508965 +194.061 0.791891 +213.0351 3.48849 +214.043 100 +222.0559 3.990601 +250.0199 1.474981 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +173.988 1.525234 +174.9723 2.548778 +177.0582 1.30772 +178.0662 100 +214.043 22.72301 +222.0563 1.580955 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03825199996754236 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0845 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +239.0616 0.287068 +257.072 0.72486 +259.0697 0.114699 +264.0502 0.172538 +277.0782 2.671146 +279.0738 41.654762 +297.0843 100 +298.0882 0.136825 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.001192000013361394 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0021 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +88.0193 7.204075 +116.0255 0.660903 +152.0021 100 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.001192000013361394 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0021 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +50.0036 4.242881 +61.0084 5.480415 +77.0035 0.296801 +87.0114 1.249892 +88.0193 100 +116.0255 10.302985 +152.0021 20.09216 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011811999968358577 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0689 +# NumPeaks = 163 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +50.0151 6.694961 +51.0041 2.777768 +51.023 2.562066 +52.0182 0.938005 +52.0308 0.560736 +53.0022 2.078635 +53.0386 0.17418 +53.9975 0.814058 +57.0135 6.433241 +61.0073 2.100744 +62.0151 4.778008 +63.0229 14.698743 +64.0182 1.206597 +64.0307 1.138684 +65.0022 1.13342 +65.0259 0.423183 +65.0386 3.33096 +66.01 0.137359 +66.0339 0.671486 +66.0464 0.364461 +67.0179 0.109052 +67.0417 0.30949 +68.0056 0.325762 +68.9947 14.33495 +69.0135 4.301916 +70.0213 0.174522 +71.0292 0.409135 +74.0151 53.575839 +75.0041 26.624375 +75.0229 100 +76.0181 5.22768 +76.0306 1.234082 +77.0022 0.147435 +77.0134 0.321115 +77.0197 0.345848 +77.0385 0.892145 +78.0338 3.642444 +78.9979 0.157648 +79.0178 0.16582 +79.0416 0.921793 +81.0135 3.779637 +83.0291 1.622994 +84.037 0.480236 +85.0073 0.511105 +86.0151 2.511855 +87.0229 7.103234 +88.0182 2.422713 +88.0308 10.297644 +89.0386 11.300358 +90.0339 1.581471 +90.0464 3.194141 +91.0417 0.553557 +92.0257 0.324997 +92.0369 0.170846 +92.0495 0.317591 +92.9947 1.32256 +93.0135 1.649831 +93.0336 0.112635 +93.0448 0.56197 +94.0214 0.487827 +95.0104 1.17035 +95.0292 4.713439 +95.0491 1.056655 +96.0444 1.623782 +98.0151 3.379504 +99.0041 7.018038 +99.0103 1.013492 +99.0229 3.615516 +100.0182 3.540072 +101.0022 0.184814 +101.0197 0.348211 +102.0338 1.341984 +103.0291 0.623887 +104.0495 0.143747 +105.0136 1.192835 +105.0447 0.563602 +106.0214 0.354489 +107.0292 1.973149 +108.0371 0.367859 +111.0229 0.859352 +111.048 0.463542 +112.0307 0.797775 +113.0386 31.148445 +114.0281 0.71065 +114.0339 8.509386 +114.0464 3.93332 +115.0417 1.807834 +115.0542 2.241988 +116.0495 0.664157 +117.0135 1.538119 +117.0572 1.023555 +118.0287 0.372753 +118.0413 0.518999 +119.0104 1.263496 +120.0206 0.675911 +120.0244 0.120571 +120.0371 0.164179 +120.0445 0.265007 +122.0151 6.602182 +123.0104 2.092569 +123.0229 6.005935 +123.0353 7.292209 +124.0182 5.801994 +125.0198 5.423465 +126.0273 0.106951 +126.0341 0.132663 +126.0467 0.113369 +127.0417 0.169269 +128.0495 0.143307 +129.0448 0.612728 +130.04 1.080485 +131.0292 1.18838 +132.0371 0.672989 +132.0443 0.662823 +132.0569 1.231453 +133.0448 1.309826 +134.0604 0.117904 +138.0277 0.415331 +138.0339 1.195163 +139.0417 1.811452 +140.0495 24.773725 +141.0258 0.173313 +141.0446 0.278963 +141.0573 0.795499 +142.0214 0.471396 +142.0287 0.180292 +142.0526 0.755177 +143.0104 0.492688 +143.0294 1.115129 +144.0245 0.291957 +144.0368 0.529745 +145.0261 1.271195 +147.0105 0.420513 +148.0182 0.514028 +148.0307 0.181739 +150.0152 0.110011 +150.034 0.681212 +151.0357 0.139218 +151.0415 0.25118 +157.0522 1.123689 +158.0402 1.850135 +158.0599 0.101031 +159.0551 0.172624 +161.0393 0.16707 +162.0277 1.712801 +163.023 0.133014 +165.0448 0.986618 +166.0526 3.968376 +167.0604 0.758613 +168.0244 0.312229 +168.0445 0.423974 +169.0324 0.857509 +170.0401 0.147322 +172.0308 0.174441 +182.0337 0.138043 +186.0351 0.126285 +188.0506 0.105436 +189.0385 0.407678 +191.0414 0.146669 +196.0435 0.104127 +197.0506 0.162419 +206.0411 0.105328 +217.0581 0.104052 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.001192000013361394 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0021 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +61.0084 0.103524 +88.0192 65.105723 +116.0255 3.786017 +123.996 0.248391 +152.0021 100 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004327999988618103 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.2486 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +57.0346 1.727586 +65.0396 1.134265 +67.019 0.160629 +69.0346 0.176621 +83.0503 0.710331 +91.0554 0.196858 +106.0423 0.29479 +115.0552 0.132533 +117.0345 0.297516 +119.0502 0.264741 +121.0294 0.35483 +131.0865 0.420049 +133.0659 6.301071 +134.0375 0.143256 +143.0502 3.222797 +144.0584 0.11838 +145.0658 1.962183 +146.0737 3.770947 +147.0813 0.463886 +155.0865 0.236746 +157.0658 1.856189 +158.0737 0.289156 +159.0815 100 +161.0975 0.231506 +169.0657 0.397359 +170.0736 2.107707 +171.0816 0.808219 +173.097 0.844758 +175.1129 0.600015 +177.0557 0.269958 +178.0637 0.577284 +183.0815 6.561337 +184.0892 0.218865 +185.0971 24.060383 +187.113 0.323937 +199.1129 0.199655 +209.0972 1.920055 +213.1285 0.973477 +227.1077 0.13194 +229.16 0.124398 +245.1911 0.161234 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.001192000013361394 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0021 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +50.0035 36.101209 +61.0084 32.181283 +66.0098 2.899958 +77.0032 3.22274 +87.0114 11.44858 +88.0192 100 +116.0253 10.874455 + +# SampleName = Perfluorobutane sulfonic acid (PFBuS) +# InChI = InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) +# InChIKey = JGTNAGYHADQMCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0071279999929174664 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.943 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +68.9959 0.637985 +79.9575 100 +82.9609 0.348269 +98.9559 20.837073 + +# SampleName = Bromuconazole +# InChI = InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +# InChIKey = HJJVPARKXDDIQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044536000075368065 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.9614 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000100001000010011000000001010110010001000000111100100100010101100000001110110011001010011000101000101011011110011111000000000000000000000000000 +53.0387 0.111737 +61.0073 0.286788 +62.0151 1.299928 +63.023 6.870738 +64.0308 0.287705 +65.0387 1.068005 +68.0258 0.517338 +70.04 37.047962 +72.984 23.061549 +74.0151 6.836373 +74.9997 1.367234 +75.0229 0.951054 +76.0309 0.13184 +82.04 0.407145 +82.945 1.175364 +84.9841 0.783614 +86.9634 4.519697 +87.0231 0.968999 +88.0308 2.127044 +89.0386 91.328273 +92.0258 0.353776 +92.9336 0.863838 +93.0336 0.599145 +95.0493 0.291719 +96.9841 9.445514 +98.9997 41.21628 +100.0075 1.069241 +102.0465 0.478311 +103.0543 0.116303 +106.9451 0.630624 +106.9488 0.102109 +108.9841 19.013206 +109.9918 0.751481 +112.9791 0.120738 +113.0155 0.234068 +115.0544 1.713221 +118.9494 0.490085 +120.0208 1.179919 +120.9607 0.270557 +121.0286 0.325099 +122.9997 100 +124.0076 34.168259 +126.0466 0.786711 +126.9947 0.492698 +127.0543 0.832975 +128.0025 0.533143 +128.0622 7.359018 +129.07 2.482118 +132.9608 18.970956 +139.0544 0.689219 +144.9608 2.555351 +145.065 0.89342 +149.0155 1.101192 +152.0024 0.119349 +155.0606 1.822504 +155.9973 0.939901 +158.9765 82.853671 +162.0233 0.991715 +162.9713 0.806364 +172.9562 0.628113 +172.967 7.500587 +182.9764 0.247846 + +# SampleName = Perfluorobutane sulfonic acid (PFBuS) +# InChI = InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) +# InChIKey = JGTNAGYHADQMCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0071279999929174664 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.943 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.9574 0.398081 +298.9432 100 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03618800002413991 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.0543 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +50.0035 1.502406 +62.9888 1.265616 +66.0349 4.160906 +67.0302 0.13725 +68.9958 4.683994 +73.0084 3.372499 +74.0037 0.843769 +76.0193 0.177739 +91.0302 6.664096 +93.0458 27.824866 +98.0035 0.400689 +100.0193 0.181745 +102.0349 0.458892 +103.0302 0.389795 +120.0256 0.612192 +126.0348 0.433935 +127.0302 0.382853 +141.046 0.496232 +142.0535 0.85173 +143.0112 0.327577 +144.0256 0.57558 +145.0266 0.135895 +150.0349 5.785693 +151.0302 1.501091 +153.0459 0.106193 +155.0377 1.759821 +156.0326 0.137832 +160.038 4.643581 +165.0458 0.961824 +166.0536 2.693859 +167.0615 5.672272 +168.0254 0.205362 +169.0207 0.720502 +169.0405 0.670169 +170.0412 4.372598 +171.0365 0.752821 +173.0284 0.212135 +175.0301 9.852183 +176.0379 2.38715 +177.0459 100 +180.033 2.108613 +181.017 0.370402 +182.0483 1.632792 +184.0377 0.632477 +184.0446 0.318823 +185.0331 0.342592 +189.0269 0.224286 +189.0396 1.404029 +190.0475 1.409769 +191.0428 0.103681 +195.0364 47.068908 +196.0443 1.965096 +197.052 5.955982 +198.0412 0.185522 +200.0391 4.224212 +201.023 0.427097 +201.0467 0.690154 +208.0279 1.666063 +208.038 0.951599 +208.0579 0.223656 +209.0332 1.502751 +210.0535 1.010362 +213.0477 0.141417 +214.0351 0.604292 +215.0426 6.103249 +216.0504 16.11209 +217.0584 0.740362 +222.0413 0.14119 +223.0496 0.339784 +227.0258 0.403889 +228.0341 7.433779 +233.0329 0.194352 +234.0409 0.129236 +235.0489 47.938485 +237.0643 1.262823 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03618800002413991 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.0543 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +62.9888 0.144014 +68.9958 0.474818 +160.038 0.10787 +167.0615 0.260687 +177.0458 6.407872 +180.0329 0.168238 +182.0483 0.367797 +190.0472 0.291596 +197.052 6.410396 +200.0389 0.561699 +201.0467 0.154377 +208.028 0.235796 +209.0352 0.140825 +210.0537 2.669704 +216.0504 2.732127 +217.0583 11.983137 +228.0341 0.947122 +235.0489 10.496112 +237.0644 100 +249.0481 0.226709 +261.0481 0.163231 +281.0538 0.244137 + +# SampleName = Nigericin +# InChI = InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43) +# InChIKey = DANUORFCFTYTSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01300400003856339 +# MSLevel = MS2 +# IonizedPrecursorMass = 723.4689 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010001000001000000000110000011101001010000011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +723.4689 100 + +# SampleName = Nigericin +# InChI = InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43) +# InChIKey = DANUORFCFTYTSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01300400003856339 +# MSLevel = MS2 +# IonizedPrecursorMass = 723.4689 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010001000001000000000110000011101001010000011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +55.0189 3.391528 +57.0346 44.687894 +58.006 7.400196 +59.0138 3.782761 +69.0346 2.703621 +71.0139 4.867056 +71.0503 11.290743 +72.0218 1.124608 +73.0296 12.111458 +79.0553 0.261668 +81.0346 2.672387 +83.0503 4.275215 +84.0217 0.379614 +85.0295 15.44678 +85.0659 3.542393 +86.0374 0.280429 +87.0451 100 +93.0346 0.281862 +93.071 0.878682 +94.0425 0.227768 +95.0502 3.241946 +97.0294 0.336082 +97.0658 6.690083 +98.0373 0.441429 +99.0451 12.332135 +99.0815 3.153072 +101.0608 63.252036 +105.071 0.337692 +107.0502 2.713907 +107.0865 0.298108 +109.0658 7.486606 +111.0451 3.180257 +111.0815 18.415163 +113.0609 2.997655 +113.0971 1.702894 +115.0764 0.278166 +120.058 0.388718 +121.0659 4.191698 +123.0453 0.729503 +123.0816 7.524781 +125.0608 1.184134 +125.097 4.544654 +127.0763 3.238123 +129.0558 0.708202 +129.0922 1.376946 +133.0659 0.343677 +133.1022 0.369404 +135.0816 6.910609 +136.0529 0.195201 +137.0607 1.711042 +137.097 2.386601 +138.0684 0.302685 +139.0764 3.084593 +139.1127 0.403379 +141.0921 5.511079 +143.1076 0.423196 +147.0815 0.788325 +149.0972 3.610947 +151.0765 1.977111 +151.1129 6.14615 +153.0921 9.265775 +159.1022 0.187254 +159.1174 0.337063 +161.0969 0.71713 +161.1332 0.255331 +163.1128 0.877677 +164.0842 0.225052 +165.0918 1.522957 +165.1286 1.337589 +167.1074 0.246982 +175.1125 1.491623 +177.1283 3.09093 +179.1069 0.20174 +179.1446 0.215421 +189.1282 0.192007 +191.1439 1.06644 +193.1231 0.215999 +195.1388 0.377828 +217.1596 0.313323 +219.1752 0.341313 + +# SampleName = Ronidazole +# InChI = InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) +# InChIKey = PQFRTXSWDXZRRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030735999985154194 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0618 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010000000000000010000100000000000010000001010000110001011110010100001001111100001000100111100011011111101000110101111110101010101101011111111011000000000000000000000000000 +53.026 0.423072 +54.0339 14.683902 +55.0417 100 +66.0339 1.186547 +67.0417 8.946337 +68.0369 0.241272 +71.0241 0.501353 +72.008 0.49269 +81.0448 0.430619 +82.0526 1.954536 +94.0527 8.501167 +110.0476 2.190362 +140.0456 5.822212 + +# SampleName = Oxadiazon +# InChI = InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +# InChIKey = CHNUNORXWHYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023795999936737644 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0767 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001000000011001010010001000010111100000100110010110001011111101100000111010001111010111010101111111111000000000000000000000000000 +57.0699 2.834431 +84.0808 0.267947 +147.9715 0.34914 +148.9555 0.160873 +155.0006 0.242135 +173.951 0.112687 +175.9665 1.126556 +176.9505 16.374327 +182.9956 0.510718 +183.9797 3.505758 +184.9875 11.502277 +195.0684 0.566403 +201.9458 1.773837 +202.9523 0.120424 +202.9774 0.445263 +217.0395 0.13773 +218.9726 0.595565 +219.9563 100 +223.0636 0.228729 +224.0714 0.206135 +239.058 0.327158 +246.9674 0.259471 +259.04 1.560722 +267.0525 0.115984 +303.0298 45.755938 +335.0557 0.10651 +345.0767 2.529904 + +# SampleName = Paclobutrazole +# InChI = InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 +# InChIKey = RMOGWMIKYWRTKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03406000001859866 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1368 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100000100011001100000001110111000000010010101101000111010011110111111000000000000000000000000000 +50.0151 0.113119 +51.0229 0.205419 +53.0023 0.246948 +53.0386 0.468265 +55.0542 0.122454 +57.0699 0.433844 +59.0492 0.731896 +63.023 1.416382 +65.0386 0.738086 +66.0465 0.16187 +69.0699 0.642317 +70.04 100 +72.9839 0.757471 +74.9995 0.270368 +75.0229 0.549596 +77.0385 0.61029 +78.0464 0.195218 +89.0386 9.138233 +90.0465 3.241128 +91.0543 0.779214 +95.0492 1.534906 +98.9996 5.13195 +101.0385 0.16178 +102.0465 1.133957 +103.0542 1.117688 +104.062 0.30567 +105.0448 1.022516 +115.0543 1.506667 +116.0622 0.319569 +119.0492 0.151321 +125.0154 12.973951 +128.0621 0.837252 +129.0447 0.467408 +129.0699 1.235193 +130.0779 0.269586 +141.07 0.17457 +142.0778 0.147581 +155.0605 0.136904 + +# SampleName = Nortriptyline +# InChI = InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 +# InChIKey = PHVGLTMQBUFIQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1747 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000000100000100010000001000001110011000001100110100010010000000000001000001101101101011010111101000000000000000000000000000 +50.0151 1.476358 +51.0229 1.334007 +53.0386 4.976968 +54.0339 0.803081 +55.0178 0.348757 +55.0417 0.575187 +55.0542 0.350343 +56.0495 0.757646 +63.0229 1.474609 +65.0386 30.650953 +67.0542 0.147972 +68.0494 0.108872 +70.0651 6.946909 +75.0228 0.129784 +77.0385 10.115883 +78.0464 0.397637 +79.0542 15.091696 +81.0335 0.515325 +89.0386 2.008287 +91.0542 100 +94.0413 0.163931 +95.0491 13.384643 +101.0386 0.120491 +102.0464 1.464115 +103.0542 13.156648 +104.062 0.135916 +105.0447 10.16228 +105.0699 8.039746 +114.0464 0.347955 +115.0542 59.540764 +116.062 2.330853 +117.0699 9.212988 +126.0464 1.847879 +127.0542 5.244203 +128.062 30.741847 +129.0446 0.547641 +129.0698 3.97213 +139.0541 1.220291 +140.0621 0.132097 +141.0699 6.627193 +143.0734 0.17719 +144.0808 0.182317 +145.0648 2.929454 +150.0461 0.338123 +151.0542 0.494366 +152.0621 12.074787 +153.0699 5.005411 +154.0777 0.894777 +155.0603 9.014764 +158.0966 0.116664 +163.0546 0.587994 +164.062 1.233796 +165.0699 22.474601 +166.0774 0.107965 +168.057 0.189772 +169.0647 0.808495 +176.0621 4.184466 +177.0699 4.485793 +178.0777 40.310166 +179.0602 0.178429 +179.0855 0.918331 +187.0538 0.367536 +188.062 0.52057 +189.0699 43.985646 +190.0777 11.554462 +191.0855 15.685865 +192.0932 0.440459 +200.0616 0.705631 +201.0697 1.663821 +202.0777 82.76574 +203.0855 20.751849 +204.0935 2.08392 +205.0648 0.114227 +213.0701 0.114579 +215.0856 19.951938 +216.0933 3.557994 +217.1013 3.936476 +219.0806 0.707548 +228.0931 0.29572 +229.0761 0.429639 + +# SampleName = Diphenyl-phthalate +# InChI = InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H +# InChIKey = DWNAQMUDCDVSLT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0965 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001011100000000100010011110001010100101001111000000000000000000000000000 +53.0386 0.42136 +77.0381 1.719887 +95.0491 1.197577 +105.0447 0.810818 +153.0698 1.466247 +181.0646 0.26372 +183.0443 0.298167 +197.0596 0.697786 +225.0546 100 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.039 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +55.0179 0.22767 +55.0543 0.262315 +57.0335 0.174743 +65.0385 0.411509 +69.0335 1.090165 +79.0542 0.27303 +83.0492 0.978886 +93.0336 0.208885 +95.0492 0.454302 +111.0442 0.356941 +121.0285 100 +122.0475 0.273186 +139.0391 14.96107 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.001192000013361394 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0021 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +50.0035 0.149465 +61.0084 0.683184 +88.0193 100 +116.0255 6.293637 +152.0022 74.81208 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +93.0346 100 +137.0245 46.959221 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03618800002413991 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.0543 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +177.0458 0.198493 +197.0521 0.582858 +210.054 0.191926 +217.0582 8.355184 +235.0488 2.262356 +237.0644 100 +249.0485 0.156286 +261.0478 0.152649 +281.0542 11.258394 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.039 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +50.0151 0.857558 +51.023 2.563593 +53.0022 10.561515 +53.0386 1.419904 +53.9975 2.063518 +55.0179 0.738476 +55.0542 1.094001 +63.023 0.860111 +64.0308 0.17987 +65.0386 100 +66.0339 0.984417 +67.0543 0.817013 +68.9971 0.218753 +69.0336 0.246535 +74.0152 0.22736 +75.0229 0.313496 +77.0386 0.956813 +79.0543 1.112819 +83.0492 0.679529 +91.0543 1.06426 +92.0257 0.658514 +93.0338 0.866997 +93.0449 0.699297 +95.0491 2.427533 +105.0449 0.939776 +111.0441 1.253332 +121.0285 1.261227 +121.0396 2.513372 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04919200000585988 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0167 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +50.0151 0.172239 +52.0182 1.359789 +53.0022 0.731051 +53.9974 0.187741 +55.0178 0.40386 +61.0073 0.882763 +61.9792 2.401198 +62.0151 5.34474 +63.0229 40.155256 +64.0182 10.777769 +64.0307 5.986971 +65.026 1.608135 +66.0338 0.35113 +72.9839 100 +74.0151 0.153767 +74.9996 0.175042 +75.0103 0.337847 +75.9947 0.268111 +76.0181 1.605509 +76.99 0.218338 +81.0335 0.384941 +84.9839 0.131342 +89.0259 0.355366 +90.0339 5.363525 +91.0417 7.80414 +92.0369 0.353617 +97.9917 0.188158 +98.9996 26.664392 +119.0478 1.921751 +125.0026 0.853962 +126.0105 0.161446 +154.0167 0.145504 + +# SampleName = Ronidazole +# InChI = InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) +# InChIKey = PQFRTXSWDXZRRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030735999985154194 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0618 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000010000100000000000010000001010000110001011110010100001001111100001000100111100011011111101000110101111110101010101101011111111011000000000000000000000000000 +52.0182 0.736211 +53.0261 1.724198 +54.0339 20.021795 +55.0417 100 +66.0339 4.339477 +67.0417 15.886949 +68.0369 0.235725 +72.0081 0.211347 +79.0291 0.220394 +81.0447 0.447149 +82.0527 0.568009 +94.0526 8.851272 +109.0397 0.115083 +110.0475 0.595381 +140.0455 0.852611 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +65.0397 1.286904 +93.0346 100 +137.0245 3.773877 + +# SampleName = Olanzapine +# InChI = InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 +# InChIKey = WXPNDRBBWZMPQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04364000000123269 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1481 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000101000010000000001010000001010010000000000010000000000001111111010110101101001011110001000001100110111110010011000101011000101101111101011010111101000000000000000000000000000 +58.0652 0.101544 +84.0808 20.502092 +85.076 0.808592 +99.0919 0.129058 +198.024 0.214499 +213.0481 0.862929 +215.0638 0.255266 +230.0747 3.116428 +239.0637 0.317944 +242.074 0.156903 +254.0753 0.123883 +256.0902 57.288341 +282.106 4.219492 +311.1328 0.112327 +313.148 100 + +# SampleName = 8-Hydroxy Mirtazapine +# InChI = InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 +# InChIKey = DAWYIZBOUQIVNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011771999993470672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1601 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000101010010110001000001110110101110011111000001011100111101101011011110111111000000000000000000000000000 +72.0807 1.459732 +211.0865 0.99586 +225.1019 0.188984 +282.1597 100 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.039 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +50.0151 0.130379 +51.023 0.512706 +53.0022 3.089064 +53.0386 1.066595 +53.9975 0.546835 +55.0179 0.612052 +55.0543 0.77603 +65.0386 100 +66.0339 0.338328 +67.0543 0.893054 +68.9971 0.185559 +69.0335 0.553554 +77.0386 0.542373 +79.0543 0.928799 +83.0492 0.633968 +91.0543 0.919542 +92.0496 0.123074 +93.0336 2.368297 +93.0447 0.922498 +95.0492 1.86284 +98.0364 0.395906 +105.0449 0.803773 +111.0441 3.423377 +121.0285 7.364311 +121.0397 7.476818 + +# SampleName = Chlortetracycline +# InChI = InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31) +# InChIKey = DHPRQBPJLMKORJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017375999959767796 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.107 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000111011111010101010101011010110011010010001100010110100111111110111110111111111111000000000000000000000000000 +50.0036 15.09545 +51.0238 2.344126 +53.0031 2.280044 +55.0189 5.62459 +59.0137 1.235893 +62.0161 1.671684 +63.024 14.037507 +65.0033 41.268691 +65.0397 21.220587 +65.9985 100 +67.019 2.117568 +68.0141 1.953242 +68.9983 18.980742 +73.0084 5.15886 +75.0242 1.607939 +77.0033 2.125305 +81.0346 1.779665 +89.0033 2.586999 +89.0397 10.350349 +91.0189 3.161719 +93.0346 11.644942 +101.0398 1.498444 +103.0187 1.95711 +108.0217 3.131949 +113.0398 1.654697 +117.0345 5.371121 + +# SampleName = Nortriptyline +# InChI = InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 +# InChIKey = PHVGLTMQBUFIQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1747 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000000100000100010000001000001110011000001100110100010010000000000001000001101101101011010111101000000000000000000000000000 +50.0149 0.156877 +53.0386 0.612958 +54.0338 0.227341 +55.0542 0.58149 +56.0495 0.467494 +58.0651 0.126937 +63.0227 0.13667 +65.0385 3.438639 +67.0542 0.135343 +70.0651 14.786072 +71.0729 0.280781 +77.0385 1.929681 +79.0542 9.679824 +82.0652 0.107414 +91.0542 100 +95.0491 2.279843 +103.0542 9.832477 +105.0699 53.965261 +115.0542 24.004388 +116.0622 0.598923 +117.0699 49.110948 +127.0542 0.57956 +128.062 5.188717 +129.0699 16.45773 +131.0855 0.382261 +141.0699 6.684742 +142.0777 0.936112 +144.0806 0.387259 +145.0648 1.086426 +152.0619 0.540717 +153.0699 6.380421 +154.0777 2.882461 +155.0604 3.198924 +155.0855 10.556926 +158.0964 0.477137 +165.0699 3.901434 +167.0856 0.531397 +172.1122 0.269775 +176.0616 0.127668 +177.0701 0.347926 +178.0777 24.701168 +179.0855 11.192691 +189.0698 3.776574 +190.0777 12.460091 +191.0855 42.341074 +192.0933 6.064801 +193.1012 1.810796 +202.0776 6.278665 +203.0855 39.166127 +204.0934 16.801242 +205.1013 10.203103 +215.0856 2.12641 +216.0934 2.078514 +217.1013 18.040817 +218.1091 13.419121 +231.1168 0.699453 +233.1322 0.326518 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03618800002413991 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.0543 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +50.0035 14.025012 +64.0192 1.059702 +66.0349 21.989239 +67.0302 0.232234 +68.9958 7.855455 +72.0006 0.239407 +73.0084 18.960089 +74.0037 10.173769 +76.0193 0.560933 +90.035 0.464914 +91.0302 15.601773 +93.0458 62.832243 +97.0082 3.345014 +98.0036 10.700321 +99.0115 0.431806 +100.0192 3.84082 +102.0348 3.773853 +103.0302 2.001092 +114.035 1.938728 +115.0302 0.453561 +116.9959 0.259702 +118.0099 0.349399 +120.0255 5.819348 +121.0084 0.481745 +122.0036 0.941015 +123.0238 0.322667 +124.0192 1.815513 +126.035 0.553679 +127.0302 2.083834 +139.0302 0.990718 +140.0506 0.289695 +141.0459 2.780273 +142.0535 2.690468 +144.0255 1.232584 +148.0193 2.270402 +149.0147 1.803573 +149.0271 1.009375 +150.0349 12.604611 +151.0302 4.426554 +155.0382 0.30128 +160.038 5.893018 +165.0458 21.352168 +166.0536 10.768708 +167.0615 5.163923 +168.0256 1.101474 +169.0208 1.954997 +169.0408 2.948841 +170.0413 1.836673 +171.0365 0.286853 +174.0222 0.305718 +175.0301 100 +176.0379 9.280745 +177.0458 37.855997 +180.0329 1.75626 +182.0489 0.503986 +184.0372 0.324667 +185.0334 0.245354 +189.0271 0.272675 +189.04 0.375877 +194.0284 1.076411 +195.0363 50.988388 +196.044 1.58622 +197.0526 0.306997 +200.0393 0.525375 +209.033 0.499391 +214.0346 1.025436 +215.0424 1.841754 +216.0503 1.760119 +228.0341 0.595242 +233.0335 0.206341 +235.0489 6.19222 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.001192000013361394 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0021 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +88.0192 26.249352 +116.0255 1.735291 +123.9958 0.109229 +152.0021 100 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04919200000585988 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0167 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +53.0386 0.151315 +61.9792 0.299877 +62.015 0.290756 +63.0229 15.796856 +64.0182 1.118458 +64.0307 0.259205 +65.0386 0.217357 +72.9839 9.629039 +74.9996 0.209483 +81.0335 1.685146 +90.0339 50.914082 +91.0417 12.268251 +98.9996 100 +106.0287 0.168468 +108.0444 2.07068 +119.0479 0.317494 +125.0025 0.277346 +126.0105 19.622053 +154.0166 85.691704 + +# SampleName = Olanzapine +# InChI = InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 +# InChIKey = WXPNDRBBWZMPQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04364000000123269 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1481 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000101000010000000001010000001010010000000000010000000000001111111010110101101001011110001000001100110111110010011000101011000101101111101011010111101000000000000000000000000000 +84.0807 0.353016 +230.0757 0.112188 +256.09 1.319086 +313.148 100 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043672000003880385 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.2632 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +50.0151 27.34385 +51.023 100 +52.0308 2.216641 +53.0022 12.021529 +53.0386 54.663944 +55.0178 2.994567 +55.0542 2.015396 +63.0229 4.051423 +65.0386 41.458827 +66.0463 5.189772 +67.0541 1.210127 +67.9893 0.674143 +77.0385 42.30687 +78.0464 10.016313 +79.0542 53.009826 +81.0335 3.864143 +81.0697 0.872066 +89.0385 6.46401 +90.0464 0.649533 +91.0542 58.678795 +94.0413 4.769754 +95.0491 97.804648 +102.0463 2.639026 +103.0542 25.835775 +104.0619 2.361684 +105.0447 69.636193 +105.0699 12.992716 +107.0492 4.259185 +115.0542 13.686219 +121.0645 0.535081 +128.062 5.415259 +131.0491 2.138711 +133.0647 2.790076 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004327999988618103 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.2486 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +245.1912 0.109098 +299.238 4.819592 +315.2326 0.532691 +317.2483 100 + +# SampleName = Bromuconazole +# InChI = InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +# InChIKey = HJJVPARKXDDIQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044536000075368065 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.9614 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000100001000010011000000001010110010001000000111100100100010101100000001110110011001010011000101000101011011110011111000000000000000000000000000 +70.04 24.273993 +118.9492 0.131717 +122.9994 0.117733 +129.0696 0.123844 +158.9764 100 +162.0232 0.468577 +163.0308 0.260853 +164.0388 0.924284 +172.9558 9.528771 +184.9921 0.346065 +186.971 0.129286 +192.0334 0.150123 +196.9922 0.636805 +199.0077 0.695161 +208.9922 0.248809 +227.0027 0.355001 +306.9289 0.124648 +375.9617 0.34163 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03618800002413991 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.0543 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +50.0036 96.521637 +64.0193 12.546748 +66.0349 37.267685 +66.9989 1.610868 +68.9958 8.560076 +72.0007 18.561389 +73.0084 100 +74.0037 72.111033 +76.0193 1.647362 +89.0146 4.950256 +90.035 2.841655 +91.0302 16.969868 +93.0457 22.158836 +96.0005 2.56572 +97.0083 28.588928 +98.0036 88.966184 +100.0192 5.696519 +114.0349 39.573541 +115.0301 2.155059 +116.9958 1.202451 +121.0084 11.115122 +122.0036 24.491986 +124.019 2.760472 +138.0348 12.712687 +139.0302 6.066691 +141.0461 1.324957 +147.0112 1.704087 +148.0194 7.151967 +163.0304 2.044333 +165.0458 26.630268 +174.0221 1.586421 +175.0301 20.131555 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 291 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0151 0.480561 +51.0229 1.353046 +53.0022 2.567204 +53.0386 5.141343 +54.0338 1.095913 +55.0178 21.946686 +55.0417 2.211881 +56.0495 10.13662 +57.0335 0.607707 +57.0573 1.368452 +58.0651 66.387371 +63.0228 0.95899 +65.0386 7.173882 +67.0178 4.138305 +67.0417 1.125301 +67.0542 1.089332 +68.0495 7.635155 +68.9971 20.72465 +69.0335 3.94638 +70.0651 37.304052 +71.0127 0.659854 +71.0365 2.087303 +71.0729 0.605122 +72.0444 10.348785 +72.0807 3.495423 +74.06 0.638779 +77.0385 2.136496 +79.0178 6.383884 +79.0542 2.471448 +80.0494 3.856581 +81.0335 8.475209 +81.0573 1.652712 +82.0651 7.739462 +83.0127 12.206259 +83.0365 2.383736 +84.0444 6.83744 +84.0808 5.283258 +85.0285 0.596539 +86.06 2.633509 +89.0385 1.546609 +91.0542 25.39907 +92.0496 0.266861 +93.0336 1.762271 +93.0573 0.448578 +93.07 1.546232 +94.0413 0.387835 +94.0651 4.184688 +95.0127 9.077183 +95.0492 4.970395 +96.0444 1.614606 +96.0808 1.14063 +97.0284 2.76943 +97.0522 0.506462 +98.06 96.039346 +99.0076 0.570481 +100.0756 2.343454 +102.0463 0.618893 +103.0542 11.756819 +105.0335 2.84763 +105.0447 2.929641 +105.0698 3.390595 +106.0651 1.549788 +107.0127 4.599797 +107.0491 6.472825 +108.0442 2.191915 +108.0807 1.294373 +109.0284 5.877314 +110.06 1.502614 +111.0077 4.771683 +111.044 1.077706 +112.0755 0.52514 +114.0464 0.491051 +115.0542 45.842746 +116.062 4.848761 +117.0698 29.82703 +118.0651 1.208304 +119.0128 2.468885 +119.049 4.871255 +119.0856 3.818816 +121.0284 8.051391 +121.0398 1.176353 +121.0648 3.359963 +122.0601 1.504953 +123.0077 2.572205 +123.0439 1.162244 +124.0156 0.627 +124.0394 3.356956 +124.0759 0.657713 +125.0233 1.983454 +125.0472 0.349294 +126.0464 1.303324 +126.0549 2.073765 +127.0542 39.614845 +128.062 22.933201 +129.0698 22.254943 +131.0491 11.862661 +131.0855 6.151519 +132.057 3.631892 +133.0284 1.530418 +133.0646 2.037867 +134.06 1.20391 +135.0076 1.802908 +135.044 0.517764 +136.0758 0.533888 +137.0233 6.220266 +138.0551 0.37304 +139.0265 0.554865 +139.039 0.655141 +139.0542 4.133587 +140.062 8.016831 +141.0699 18.642559 +142.0777 3.630021 +143.0492 1.573982 +143.0856 7.114661 +144.057 19.117989 +145.0648 96.081069 +147.0074 1.055666 +147.0439 3.158751 +147.0804 8.744565 +148.0517 0.319995 +149.0233 1.839632 +149.0599 0.438649 +150.055 0.487272 +151.0391 0.601207 +151.054 1.999317 +152.062 38.224541 +153.0183 1.774795 +153.0699 21.752943 +154.0494 0.336653 +154.0777 4.211006 +155.0498 7.115653 +155.0603 42.515578 +155.0855 13.565478 +156.057 5.471079 +157.0648 19.97761 +157.1013 1.559115 +158.0727 2.583036 +159.0439 1.529687 +159.0805 12.692615 +160.0519 17.393514 +161.0233 1.613013 +161.0598 1.406648 +162.0552 0.301659 +163.039 1.405297 +163.0541 1.35429 +164.062 3.538408 +165.0183 6.081857 +165.0699 74.935034 +166.0498 1.693969 +166.0777 11.940929 +167.0855 19.664307 +168.057 100 +169.0649 14.197631 +169.0757 3.791354 +170.0726 8.802759 +171.0439 1.614808 +171.0804 17.305147 +172.0518 4.713836 +173.0234 1.261856 +173.0597 11.220624 +174.0676 7.68503 +175.0755 5.343659 +176.0621 13.094052 +177.0699 15.249176 +178.0777 24.46366 +179.0602 1.748683 +179.0855 14.408741 +180.057 14.658248 +181.0648 24.922957 +182.0726 15.175802 +183.0554 2.576936 +183.0804 15.23672 +184.0518 10.010466 +185.0596 4.236597 +185.071 1.087985 +185.0961 4.057945 +186.0311 1.523905 +186.0676 2.453816 +187.0391 3.165471 +187.0754 15.425246 +188.0625 0.425398 +189.0698 15.956266 +190.0776 7.297801 +191.0339 0.561504 +191.0854 8.083989 +192.057 6.097308 +193.0649 10.889855 +193.0759 1.51789 +194.0727 16.897848 +195.0805 31.416754 +196.0519 52.31396 +197.0598 21.654696 +197.0959 1.418857 +198.0675 23.655055 +199.0388 0.595278 +199.0752 4.855405 +200.0468 3.674464 +200.0618 0.617286 +201.0546 38.265115 +202.0775 5.376563 +203.0706 0.291119 +203.0855 1.226102 +204.0571 5.113203 +205.0496 1.194052 +205.0649 10.252109 +206.0728 5.096459 +207.0441 1.146461 +207.0804 9.500067 +208.0519 6.649919 +208.0883 0.63842 +209.0597 6.771984 +209.0961 2.015091 +210.0675 17.252857 +211.039 12.650618 +211.0754 42.950124 +212.0468 4.318863 +212.0831 1.427242 +213.0546 4.813052 +213.091 3.637517 +214.0621 1.355129 +217.0647 1.979432 +218.0727 3.906739 +219.0804 9.364873 +220.0519 5.229939 +221.0598 22.396426 +222.0676 12.279117 +223.0389 1.270569 +223.0754 10.932679 +224.0468 37.493014 +225.0548 5.17364 +225.0908 2.752611 +226.0625 41.12922 +227.0703 2.654171 +229.0648 1.070304 +229.0759 0.300747 +231.0808 1.135352 +232.0519 1.901919 +233.0596 3.186941 +234.0676 6.388925 +234.0912 1.298408 +235.0753 6.381406 +236.0465 3.985177 +236.0831 0.424379 +237.0545 4.507884 +237.0908 2.312647 +238.0624 9.768145 +239.0703 10.18079 +240.0417 1.241638 +240.0782 0.611042 +241.0502 1.0778 +241.0859 5.558531 +242.0573 5.835384 +245.0598 1.160004 +246.0681 0.481504 +247.0755 5.453977 +248.0464 1.612236 +248.0829 0.330957 +249.0548 5.491661 +250.0625 16.59008 +251.0699 4.353405 +252.0417 34.368274 +253.0499 0.557957 +253.0856 1.169283 +254.0572 1.693691 +255.0641 1.050737 +260.0472 0.502763 +261.0545 1.176137 +262.0626 1.653731 +262.0864 0.498409 +263.0706 2.056393 +263.0939 0.383324 +264.0408 0.414346 +264.079 0.404161 +265.0496 0.638285 +265.0855 1.358716 +266.0569 1.111426 +267.0652 3.241579 +270.0521 2.49036 +271.0596 0.350762 +275.0702 1.821609 +276.0416 0.531806 +277.0497 1.12672 +278.0575 4.944068 +279.0644 0.554227 +280.096 0.375473 +285.0765 0.470897 +288.0656 0.298974 +291.0653 0.509563 +292.0978 0.338866 +306.0518 0.652663 +334.0468 0.590497 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023631999994222497 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0896 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.0131 1.352723 +72.0444 100 +133.026 0.303773 +140.0307 1.660275 +145.026 4.108089 +148.0306 0.206429 +160.0369 5.837891 +163.0365 0.137881 +168.0256 1.976176 +173.0323 0.908057 +178.0476 0.141267 +188.0318 0.432549 +192.0628 0.123162 + +# SampleName = Norephedrine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 +# InChIKey = DLNKOYKMWOXYQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0495 13.500393 +57.0335 1.364867 +63.0229 0.254468 +65.0386 0.333579 +77.0385 0.408717 +79.0542 0.758878 +91.0543 35.951454 +93.0574 0.265514 +93.07 1.702758 +94.0652 0.245094 +95.0493 0.253293 +104.0494 0.588329 +105.0447 0.113786 +105.0699 0.500559 +106.0652 1.154724 +115.0543 89.52222 +116.0621 2.400392 +117.0699 100 +118.0651 2.303841 +119.073 9.846845 +133.065 0.105596 +134.0965 24.72058 +143.0605 0.231255 + +# SampleName = Flutriafol +# InChI = InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 +# InChIKey = JWUCHKBSVLQQCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04447600002777108 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1099 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000001010011100101100101011011110011111000000000000000000000000000 +50.0151 0.805461 +51.023 0.779066 +53.0022 1.122589 +57.0135 1.289305 +59.0292 0.992447 +63.0229 0.890366 +65.0386 0.419863 +69.0135 0.262006 +70.04 100 +71.0291 2.684203 +73.0085 0.147011 +74.0151 2.452596 +75.0229 25.213308 +79.0178 0.7243 +81.0136 0.157558 +83.0292 13.627671 +89.0386 1.269119 +91.0542 0.294368 +93.0336 0.798889 +95.0292 7.882021 +99.0241 0.462544 +109.0449 16.437908 +111.0441 0.389795 +113.0397 17.405193 +123.0242 5.650038 +123.0353 37.941921 +124.0325 0.238216 +125.0387 0.189632 +133.0449 0.233568 +139.0542 0.233698 +149.0386 0.496513 +163.0542 0.171373 +164.0621 0.200262 +165.0699 0.842614 +168.0371 0.388231 +169.0449 0.203069 +170.0528 0.380784 +174.0465 0.861782 +175.0543 0.18265 +183.0606 1.206809 +187.0553 0.417486 +188.0431 0.311203 +193.0646 0.273451 +194.0528 2.363532 +197.0512 0.300536 +214.0591 0.754718 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1343 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +53.0022 1.355562 +53.9975 0.34337 +56.0495 0.396471 +58.0651 1.684676 +67.0543 1.127206 +67.9893 0.456916 +69.0699 62.056289 +70.0651 1.596903 +71.0729 1.67716 +71.0855 1.156302 +72.0444 0.327062 +84.0808 0.694592 +86.0964 59.899802 +94.0652 0.104422 +97.0648 2.322247 +101.0385 0.243387 +115.0419 0.447024 +116.0496 0.295406 +128.0493 2.212937 +129.0573 0.457124 +130.0527 0.817752 +130.0653 0.250253 +142.0653 0.716608 +143.0366 0.847957 +143.0603 0.338392 +144.0445 0.227597 +146.0601 3.555723 +153.0447 1.491612 +154.0526 3.065067 +155.0604 6.779084 +156.0445 0.106412 +156.0684 0.486561 +157.076 0.784716 +158.0475 0.665739 +158.0599 0.443261 +160.0757 1.050264 +161.0472 0.269508 +161.071 0.102319 +167.073 0.504972 +171.0554 2.798674 +174.0551 3.040149 +180.0807 0.497354 +181.0397 42.502512 +182.0713 0.123913 +182.0965 0.631649 +183.0554 8.157228 +183.0918 0.795501 +184.0393 0.460074 +186.0547 0.740272 +194.0963 0.25651 +196.0871 0.298825 +197.0711 39.349012 +198.0663 50.101314 +199.0503 100 +200.0579 0.20673 +201.0658 0.398569 +206.0841 0.345013 +206.0965 0.131047 +207.0918 0.119111 +208.0757 0.389734 +208.0997 0.260362 +210.079 1.321168 +211.0502 0.555028 +213.0659 0.223995 +220.0992 0.117422 +221.1075 0.722297 +222.0661 0.844067 +222.091 0.506697 +223.0742 2.210534 +223.0853 0.141015 +223.1229 1.629328 +224.082 40.115371 +225.1023 7.741454 +226.086 0.355429 +226.0975 0.644105 +227.0814 0.719049 +232.076 0.28615 +234.0789 1.802183 +236.082 0.135541 +241.0847 1.157889 +249.1024 10.548082 +251.0691 2.837667 +252.0768 34.58337 +264.0762 0.123071 +266.1289 3.051303 +267.1129 6.406696 +269.0794 0.794452 +270.0873 1.744147 +312.1345 0.254928 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.039 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +51.0229 0.198997 +53.0022 0.691681 +53.0386 0.658892 +55.0179 1.197545 +55.0543 1.830918 +65.0386 100 +66.0339 0.148944 +67.0543 1.582012 +68.9972 0.371838 +69.0335 1.990116 +71.0127 0.142687 +77.0386 0.21125 +79.0179 0.178721 +79.0543 1.382639 +83.0491 1.279809 +91.0544 1.618307 +92.0496 0.189062 +93.0336 9.702657 +93.0449 1.643507 +95.0492 2.1284 +97.0285 0.352807 +98.0363 1.267325 +105.0449 0.870547 +111.0442 12.235858 +121.0285 64.45049 +121.0397 30.394646 + +# SampleName = Olanzapine +# InChI = InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 +# InChIKey = WXPNDRBBWZMPQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04364000000123269 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1481 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000101000010000000001010000001010010000000000010000000000001111111010110101101001011110001000001100110111110010011000101011000101101111101011010111101000000000000000000000000000 +58.0651 0.985134 +72.0807 0.135336 +82.0651 0.26813 +84.0808 33.47017 +85.076 1.113991 +99.0917 0.190324 +133.076 0.170358 +169.076 0.7004 +179.0607 0.127307 +180.0682 0.703805 +186.0369 0.300458 +195.0791 0.304081 +198.0246 2.661172 +208.087 0.124228 +212.0406 0.563277 +213.0481 13.209957 +215.0637 0.860393 +222.1028 0.660347 +223.1104 1.144641 +224.1183 0.343055 +225.0478 0.236852 +227.064 0.618807 +228.0591 0.408666 +229.0795 0.200382 +230.0747 2.1485 +239.0637 1.532025 +241.0668 0.442485 +242.0748 0.506691 +254.0743 0.261824 +255.082 0.152982 +256.0902 100 +270.106 0.201869 +282.106 12.246371 +311.133 0.155548 +313.1481 9.047755 + +# SampleName = Olanzapine +# InChI = InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 +# InChIKey = WXPNDRBBWZMPQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04364000000123269 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1481 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000101000010000000001010000001010010000000000010000000000001111111010110101101001011110001000001100110111110010011000101011000101101111101011010111101000000000000000000000000000 +55.0542 0.170954 +56.0495 0.587493 +58.0651 3.713937 +58.995 0.130901 +68.0494 0.146234 +69.0572 0.221915 +70.0651 0.271497 +70.9949 0.270659 +72.0807 0.442022 +82.0651 0.894219 +83.0605 0.142089 +84.0808 34.768067 +85.076 2.314908 +92.0494 0.6484 +94.0651 0.224068 +99.0916 0.153672 +101.1074 0.37108 +104.0494 0.335593 +106.0651 0.639843 +110.0058 0.230524 +116.0495 0.153819 +117.0572 0.279779 +119.0605 0.579288 +120.0809 0.28112 +132.0683 0.261514 +133.076 0.884372 +134.0601 0.167615 +142.0652 0.169725 +154.0653 0.161315 +155.0604 0.511831 +155.073 0.152499 +158.0838 0.149938 +167.0605 0.19007 +168.0684 0.154289 +169.076 12.771603 +170.0842 0.167682 +173.0169 1.310851 +173.0289 0.478696 +179.0604 1.727612 +180.0682 11.855846 +181.076 0.333388 +182.0713 0.231814 +182.084 0.405282 +183.079 0.176134 +183.0918 0.16929 +184.0869 0.357189 +185.0711 0.321995 +186.0372 5.46374 +187.0324 0.125705 +187.0452 0.20897 +193.0761 0.188036 +194.0712 0.213253 +194.084 0.171282 +195.0792 3.809687 +195.092 0.196657 +196.0871 0.595128 +196.0996 0.609991 +197.0952 0.19557 +198.0247 34.192574 +200.0528 0.909894 +201.0482 0.668257 +206.0838 0.26739 +207.0796 0.223796 +208.087 0.86424 +209.0951 0.275135 +211.0327 0.449577 +212.0404 7.160846 +212.0522 0.387409 +213.0482 38.651082 +214.0558 1.238219 +215.0637 1.990233 +220.0869 0.273637 +221.0948 0.369249 +222.1027 7.92186 +223.1105 5.600236 +224.0397 0.386932 +224.1183 3.047986 +225.0481 0.615874 +226.0434 0.244396 +226.056 1.027046 +227.0638 4.72403 +228.0591 2.804008 +228.0712 0.340693 +229.0669 0.325833 +229.0795 0.676576 +230.0746 0.921965 +234.1024 0.193657 +238.056 0.211063 +239.0637 3.108577 +240.059 1.15863 +240.0717 0.342465 +241.0669 3.188781 +241.0791 0.248842 +242.0748 0.819571 +248.1181 0.871206 +249.1262 0.234438 +250.1336 0.638936 +252.0587 0.149345 +253.0795 0.135649 +254.0745 1.010236 +255.0827 0.765925 +256.0903 100 +266.075 0.278216 +267.0825 0.177178 +270.1061 0.264746 +280.0903 0.146919 +282.106 16.036789 +313.1486 0.285836 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01819200002728394 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2065 +# NumPeaks = 136 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +55.0189 0.802264 +57.0346 1.462964 +58.006 0.150996 +58.0298 0.257341 +59.0138 6.508493 +65.0397 0.353286 +66.0349 0.198541 +67.0189 0.282661 +68.0142 0.168459 +68.9982 1.986058 +69.0346 3.441136 +70.0299 0.445138 +71.0139 45.08939 +72.9932 0.718958 +73.0296 1.765974 +73.9832 0.228975 +75.0088 0.335315 +79.019 0.426229 +80.0506 2.15788 +81.022 1.371239 +81.0345 11.712076 +82.0298 0.680873 +83.0138 1.854556 +83.0502 10.014279 +84.0216 0.502082 +84.0455 0.392532 +85.0295 30.202998 +86.0247 0.128171 +87.0087 3.392023 +88.9703 0.256097 +89.0067 0.426634 +89.0244 1.564173 +93.0345 0.335005 +94.0298 0.773318 +95.0138 1.736807 +95.0502 0.397141 +96.0217 0.46902 +96.0454 0.546429 +97.0294 9.711108 +98.0247 0.300196 +98.0612 0.10157 +99.0451 9.165681 +99.9988 0.211934 +100.0404 0.388648 +101.0244 0.598278 +101.978 1.35494 +105.0219 1.522489 +106.0298 0.41745 +107.0139 0.237125 +107.0377 0.535112 +107.0502 0.314627 +108.0217 2.111542 +108.0455 0.637161 +109.0169 2.864929 +109.0294 10.116532 +110.0247 0.914432 +110.0611 0.187425 +111.0087 0.252554 +111.0451 3.46938 +112.0166 0.168455 +112.0405 0.284953 +113.0244 1.518914 +115.04 4.673538 +117.0016 1.760409 +120.0455 0.110028 +122.0247 0.456005 +123.0325 0.424182 +123.0451 0.403883 +124.0403 5.795207 +125.0243 1.545212 +126.056 0.815507 +126.0924 0.55508 +126.9859 0.976939 +127.04 9.460293 +129.0558 0.304927 +133.0167 0.24524 +134.0246 0.526398 +135.0325 0.124486 +137.0066 0.155942 +138.0018 0.536161 +138.0196 0.313532 +139.0096 0.162601 +139.9937 0.162711 +147.0326 0.130428 +150.0198 0.140683 +151.0274 0.977786 +151.0402 0.338659 +152.1084 0.104957 +153.0431 0.331811 +154.0331 0.118275 +165.9968 1.170439 +166.124 0.200322 +168.1395 0.452817 +169.1346 100 +170.1186 19.239652 +182.1548 0.569064 +184.1343 0.258236 +191.1554 0.13725 +193.1347 0.264453 +195.1501 2.453884 +197.1295 2.922559 +207.1502 1.147229 +209.1294 0.587254 +209.1659 10.411129 +211.1452 2.423398 +212.1293 0.439171 +217.1339 0.199469 +219.1504 0.15276 +221.1656 0.250441 +223.1452 4.995252 +223.1815 0.515728 +224.1531 0.169543 +225.1246 0.456202 +225.1608 4.222749 +231.15 0.4675 +233.1659 2.639822 +235.1451 3.58837 +237.1608 7.044251 +239.1402 0.1192 +239.1765 1.464875 +241.1558 0.181557 +247.1452 0.146207 +249.1608 1.605313 +251.1764 0.308072 +253.1557 7.602829 +259.1451 7.318872 +260.1533 0.132495 +261.1608 0.425937 +263.1764 0.760877 +265.1558 0.929701 +267.1712 0.131057 +277.1556 3.989372 +279.1711 0.235941 +292.1251 0.930592 +310.1357 0.663479 +325.1591 0.45471 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043672000003880385 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.2632 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +51.0228 0.201742 +53.0022 1.728261 +53.0386 0.642643 +53.9975 0.452909 +55.0178 0.141761 +55.0542 1.713347 +57.0699 46.683835 +65.0385 0.136913 +67.0542 0.717596 +67.9892 0.4928 +69.0334 0.261736 +69.0698 3.729244 +71.0855 41.751622 +79.0542 5.014873 +81.0698 8.805163 +83.0854 1.049535 +85.1011 13.210696 +91.0542 3.018058 +93.0699 3.897877 +95.0491 1.41445 +95.0855 0.734961 +97.1012 0.124876 +105.0446 0.84589 +105.0699 2.135238 +107.0491 100 +109.0648 1.986428 +109.1012 0.275167 +117.0697 0.494367 +119.0493 1.145901 +119.0856 0.785673 +120.057 1.924383 +120.0933 0.490323 +121.0648 98.035246 +121.1012 7.186246 +123.0804 0.848238 +131.0856 1.316695 +133.0647 13.037203 +134.0725 1.82096 +135.0804 5.413819 +135.1167 0.271758 +145.1011 0.909888 +147.0804 3.879452 +148.0882 41.856048 +149.0961 19.486864 +159.1169 0.757949 +161.0961 0.509383 +163.1117 0.789273 +173.1326 0.217091 +175.1115 0.633544 +177.1272 0.138463 +191.1429 1.23963 +218.1666 0.66054 +233.19 16.763486 + +# SampleName = LSD +# InChI = InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 +# InChIKey = VAYOSLLFUXYJDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03842000000986445 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.207 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001100010010110001111001111110001000011101111001110010011000000011001101100111101111010111111000000000000000000000000000 +51.0228 0.102988 +54.0338 0.443324 +55.0179 1.420709 +55.0542 0.101083 +56.0495 1.063668 +63.0228 0.252354 +68.0494 0.265201 +70.0651 0.323453 +72.0443 1.126072 +72.0808 0.472087 +74.0964 2.340497 +77.0385 0.315066 +86.0964 0.103571 +89.0384 0.10661 +91.0543 0.154653 +94.065 0.138984 +95.0491 0.301444 +103.0542 0.814737 +105.0447 0.307915 +115.0542 4.839806 +116.062 0.862826 +117.0573 0.775479 +126.0465 1.106303 +127.0542 2.732436 +128.062 4.483421 +129.0573 0.136505 +129.0698 2.272751 +130.0652 1.219101 +139.0542 9.821633 +140.0499 1.073301 +140.062 7.721832 +141.0574 0.412075 +141.0699 1.952749 +142.0653 0.37571 +143.0726 0.102342 +144.0573 0.255509 +145.0648 2.869108 +150.0466 0.814621 +151.0542 4.06001 +152.062 100 +153.0573 3.407558 +153.0699 35.636328 +154.0651 16.142132 +155.0603 8.172845 +155.0729 1.685194 +156.0572 0.10572 +156.0808 0.652196 +163.0542 6.068484 +164.062 16.071881 +165.0699 14.503562 +166.0651 11.036915 +167.0729 18.107765 +168.0569 6.343506 +168.0807 1.64489 +169.0648 8.372388 +170.0599 0.810156 +171.0804 0.603822 +172.0519 0.482002 +176.0617 0.121391 +177.0571 0.415986 +177.07 0.125019 +178.0651 21.590525 +179.0605 5.906182 +179.0728 7.964448 +180.057 6.91674 +180.0807 28.035526 +181.0648 2.02219 +181.076 5.064386 +181.0882 2.455351 +182.0839 2.350718 +182.0966 0.272615 +183.0683 0.12018 +184.0519 2.031827 +184.0755 1.201822 +185.0471 0.796841 +189.0575 0.429 +190.0651 4.916442 +191.0729 14.061791 +192.0681 6.048057 +192.0807 6.015959 +193.0761 6.207015 +193.0886 0.899624 +194.0603 0.371836 +194.0837 0.307401 +194.0965 4.348719 +195.0922 0.225091 +195.1042 0.230434 +196.0519 1.707349 +196.0758 0.101019 +198.0913 0.53118 +204.0811 0.265563 +205.0761 7.753798 +206.0602 2.008058 +206.0839 12.017228 +207.0683 4.440682 +207.0917 34.437815 +208.0759 0.107551 +208.0998 0.914334 +211.0628 0.420359 +212.0465 1.022646 +219.0917 0.457236 +220.0995 1.160343 +221.1073 2.008974 +223.1232 0.284083 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043672000003880385 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.2632 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +53.0022 0.869948 +53.0385 0.144223 +53.9975 0.128474 +55.0542 0.813175 +57.0699 40.176763 +67.0542 0.436449 +69.0698 4.100488 +71.0855 56.693039 +77.0382 0.351145 +79.0542 1.249083 +81.0698 8.297957 +83.0855 1.284677 +85.1011 27.581996 +89.0598 0.246969 +91.0541 0.358032 +93.0698 0.470674 +95.0491 0.123449 +95.0855 0.371342 +97.1012 0.149386 +105.0698 0.348364 +107.0491 90.765198 +109.0648 0.369881 +109.101 0.112159 +119.0493 0.619787 +119.0856 0.352428 +120.0571 0.35919 +121.0648 55.03996 +121.1012 2.851856 +123.0803 0.460035 +131.0856 0.487317 +133.0648 1.207931 +134.0726 0.320517 +135.0804 4.541078 +135.1168 0.315284 +145.1013 0.401269 +147.0802 1.232898 +148.0882 10.779134 +149.0961 16.322888 +159.1167 0.737797 +163.1116 1.425294 +173.1322 0.16815 +175.1117 4.279928 +177.1278 0.566482 +191.143 1.266334 +218.1662 0.648674 +233.19 100 +247.2053 0.131111 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043672000003880385 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.2632 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +50.0151 0.306988 +51.0228 1.282617 +53.0022 4.365007 +53.0386 7.876116 +53.9974 1.030514 +55.0178 1.126855 +55.0542 4.364099 +57.0698 30.234501 +65.0385 0.930931 +66.0464 0.158444 +67.0542 1.020781 +67.9893 0.333293 +69.0335 0.15286 +69.0698 1.054544 +71.0855 7.427862 +77.0384 5.007729 +78.0464 0.632709 +79.0542 35.741487 +81.0335 0.693305 +81.0698 9.778687 +85.1011 0.758684 +91.0542 28.542731 +92.062 1.598772 +93.0699 14.402287 +94.0413 0.718956 +95.0491 17.896518 +103.0542 4.062308 +105.0447 14.191533 +105.0698 18.645802 +106.0776 0.701564 +107.0491 69.698879 +108.0568 0.339958 +109.0648 2.579164 +115.0543 1.71083 +116.062 0.667647 +117.0699 0.707068 +119.0491 0.918663 +119.0605 0.217972 +119.0855 2.032081 +120.0569 3.629706 +120.0934 3.091015 +121.0648 54.318107 +123.0804 0.82401 +129.0699 0.855005 +131.0855 1.863217 +132.0569 0.216245 +133.0647 100 +134.0725 3.29764 +135.0804 1.423549 +147.0804 7.73437 +148.0882 16.003607 +149.096 1.642402 +161.0964 0.269569 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043672000003880385 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.2632 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +51.0228 0.143925 +53.0022 3.059012 +53.0386 2.729301 +53.9974 0.767306 +55.0178 0.236661 +55.0542 3.311691 +57.0699 39.33561 +65.0385 0.141945 +67.0543 1.031575 +67.9893 0.292025 +69.0334 0.481509 +69.0699 2.058525 +71.0855 19.149494 +77.0384 1.742331 +79.0542 18.722081 +81.0699 10.569612 +83.0854 0.273796 +85.1011 4.628208 +91.0542 12.834608 +92.062 0.275162 +93.0699 10.336014 +95.0491 6.0313 +95.0854 0.530893 +103.0542 0.836214 +104.0619 0.144775 +105.0447 4.878 +105.0699 8.402936 +106.0775 0.272466 +107.0491 100 +109.0647 2.529012 +115.0541 0.636147 +116.062 0.283426 +117.0699 0.953743 +119.0491 0.578462 +119.0855 1.653822 +120.057 3.673558 +120.0934 2.680968 +121.0648 87.867518 +121.1011 4.816109 +123.0803 0.898935 +129.0698 0.57274 +130.0778 0.542756 +131.0856 1.805908 +133.0648 59.162566 +134.0726 3.880487 +135.0804 3.421992 +145.1012 0.51504 +147.0804 8.220212 +148.0882 39.213333 +149.0961 7.085564 +159.1167 0.546359 +161.096 0.514993 +163.1119 0.128572 +175.1116 0.227294 +191.143 0.687371 +233.1899 0.755923 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004327999988618103 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.2486 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +57.0345 2.058342 +69.0345 0.206919 +83.0502 4.741556 +133.0657 0.186434 +134.0373 0.466056 +147.0815 0.490084 +151.0403 0.185613 +159.0812 3.498931 +160.0892 0.272654 +161.0971 0.452966 +175.1128 0.218279 +177.0556 3.119827 +185.097 1.794031 +187.1126 0.20313 +193.0868 0.119351 +203.0714 1.013706 +203.144 0.286612 +213.1284 3.575551 +215.1439 0.166472 +217.1596 0.117133 +219.1754 2.054872 +229.123 0.185696 +231.139 4.052063 +232.1833 0.288583 +233.1909 0.203505 +245.191 100 +246.1258 0.325682 +247.2066 0.443678 +259.2068 0.197341 +261.2222 1.282492 +264.1728 0.299982 +271.2068 29.932989 +273.2223 2.022784 +289.2536 0.60417 +295.2065 1.081722 +297.2225 0.620892 +299.238 61.40667 +313.2172 1.091341 +315.2327 5.685713 +317.2484 12.586451 + +# SampleName = 8-Hydroxy Mirtazapine +# InChI = InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 +# InChIKey = DAWYIZBOUQIVNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011771999993470672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1601 +# NumPeaks = 192 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000101010010110001000001110110101110011111000001011100111101101011011110111111000000000000000000000000000 +50.0151 0.133598 +51.0228 0.126983 +53.0385 6.142096 +54.0338 0.166361 +55.0178 0.852709 +56.0494 2.327711 +57.0572 1.262524 +58.0651 11.198229 +63.0228 0.831366 +65.0384 0.710103 +66.0337 0.158522 +67.0416 0.51275 +67.0542 0.16498 +68.013 15.175312 +70.065 6.909821 +72.0807 40.327846 +77.0383 0.195055 +78.0337 1.936648 +79.0178 0.331092 +79.0415 0.14178 +79.0542 0.524727 +80.0494 6.888427 +81.0334 0.456952 +82.0287 0.867121 +82.0525 0.879107 +82.0651 0.363611 +83.0603 0.199155 +85.0759 0.411773 +89.0384 0.600593 +90.0337 0.156599 +91.0541 7.586699 +92.0494 0.342017 +94.0287 0.640729 +94.065 1.84055 +95.0365 0.160425 +95.049 0.424471 +95.0603 0.421627 +96.0443 1.232543 +98.0837 0.427564 +103.0541 2.729376 +104.0493 0.834683 +104.0618 0.597724 +105.0446 4.044132 +105.0698 4.221643 +106.0286 0.465892 +106.0525 0.125959 +107.0366 0.114866 +107.0603 0.108655 +108.0443 3.286532 +109.0396 0.87261 +110.0236 0.154549 +110.0473 0.897651 +111.0552 0.204277 +112.0391 2.16955 +115.0541 14.100802 +116.0494 12.519005 +116.062 0.806062 +117.0571 1.900826 +117.0697 2.749012 +118.065 0.728268 +119.0603 1.273609 +120.0442 0.174298 +121.076 0.612955 +122.0598 0.52952 +123.0551 0.954382 +124.0631 0.196693 +126.0548 11.835211 +127.054 0.165015 +128.0619 3.570089 +129.0697 6.276355 +130.065 4.656197 +131.0603 0.479178 +131.0728 4.122982 +132.0441 0.427285 +132.0807 1.224821 +133.0395 1.375302 +133.0884 0.895737 +134.0473 1.364591 +134.0599 0.469661 +135.0552 1.299114 +137.0709 0.339274 +139.0541 6.946247 +140.0493 1.343973 +140.0618 0.1414 +141.0574 0.354692 +141.0697 6.163959 +142.0649 2.007067 +143.0728 1.515783 +143.0852 0.409914 +144.0806 5.015063 +145.0647 0.545682 +145.0886 0.186008 +146.0599 0.323316 +146.0962 0.576025 +147.0551 3.150516 +148.0629 0.351046 +149.0709 1.303935 +150.0546 0.191595 +151.0499 2.920751 +152.062 1.352261 +153.0697 2.573704 +154.065 4.811586 +155.0602 1.255547 +155.0727 1.604162 +155.0854 0.35641 +156.0807 8.520501 +157.0886 0.418027 +158.0964 0.755246 +160.0625 0.122742 +161.0707 0.10818 +165.0571 0.136311 +165.0699 0.679396 +166.065 53.434807 +167.0728 13.045736 +168.0682 2.6608 +168.0805 2.946649 +169.0649 0.91721 +169.0758 4.594833 +170.0599 0.436264 +170.096 1.174294 +171.0552 0.10539 +171.0915 0.130541 +176.0818 0.120897 +177.0575 0.109299 +178.0652 0.805453 +178.0778 0.490299 +179.0602 0.18131 +179.0729 0.345446 +179.0849 0.112383 +180.0805 2.702744 +181.0758 7.856007 +181.0887 0.398021 +182.0601 1.490902 +182.0837 13.475499 +183.0678 8.403328 +183.0915 6.630656 +184.0628 0.441975 +184.0755 5.804972 +185.0712 0.102682 +190.0648 0.510864 +191.0729 0.463529 +192.0679 1.871452 +193.0759 2.71158 +194.06 1.507412 +194.0837 7.196701 +195.0677 10.757582 +195.0916 1.234299 +196.063 0.727048 +196.0755 8.457668 +197.0709 1.024278 +197.0833 1.130048 +197.1076 0.178201 +198.0913 1.676807 +204.0808 0.552952 +205.0758 0.69306 +205.0884 0.161588 +206.0835 0.640921 +206.0961 0.148317 +207.0674 0.679844 +207.0916 1.1886 +208.0753 1.1576 +208.0995 0.444895 +209.0708 4.705234 +209.0826 0.401349 +210.0786 100 +211.0864 79.989585 +217.0755 0.110927 +218.0843 0.146155 +219.0682 0.125869 +219.0912 0.323448 +220.0755 0.433816 +221.0707 2.561811 +221.107 0.172735 +222.0787 1.66568 +222.0911 0.511181 +223.0864 5.00547 +224.0942 1.107952 +225.102 4.062992 +232.0758 0.12646 +233.0835 0.524402 +234.0785 1.493332 +234.0905 0.285224 +235.0864 8.813323 +236.0932 0.705937 +237.1022 0.945923 +239.1182 0.310483 +247.0857 0.132421 +249.102 1.189388 +250.0972 1.011124 +251.1176 0.326348 +264.1127 0.148089 +280.1434 0.109706 + +# SampleName = Malaoxon +# InChI = InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 +# InChIKey = WSORODGWGUUOBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013421999994989164 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0662 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000100000000000001000000100001000000001000101100101000000001101011101000101011000010110001110101100010000000000000000000000000000 +55.0178 0.139035 +71.0127 0.395637 +99.0076 100 +110.9664 0.144106 +113.0233 1.014553 +117.0182 1.426728 +124.9821 0.308575 +127.0389 73.455338 +128.9769 0.393583 +142.9927 13.53755 +145.0495 2.684623 +171.0239 1.297227 +173.0809 1.141184 +194.9875 1.283661 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03825199996754236 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0845 +# NumPeaks = 295 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +50.0151 3.882473 +51.0229 2.271933 +52.0181 0.862397 +52.0307 0.275131 +53.0022 0.926489 +53.0386 1.314632 +53.9975 0.597165 +57.0135 19.315557 +59.0291 8.231298 +61.0072 0.854929 +62.0151 2.998864 +63.0229 22.164983 +64.0181 0.884566 +64.0307 0.639793 +65.0022 0.244857 +65.026 0.644043 +65.0386 1.964032 +66.0338 1.022446 +66.0464 0.188868 +67.0416 0.897936 +67.9892 0.214586 +68.0495 0.1819 +68.9947 0.902197 +69.0135 0.637179 +71.0291 0.148895 +74.015 4.300885 +75.004 2.553685 +75.0229 8.375874 +76.0181 2.234894 +76.0306 0.673033 +77.0021 5.528992 +77.0385 2.712818 +78.0338 10.729418 +78.0463 0.638332 +79.0177 0.144152 +79.0416 1.811213 +79.0541 1.201136 +80.0494 0.52896 +81.0135 2.849864 +81.0334 0.175832 +82.0213 0.124853 +82.0287 0.112023 +83.0291 100 +84.037 0.289547 +86.0151 0.917898 +87.0229 5.149781 +88.0119 0.659053 +88.0181 1.575054 +88.0307 2.241224 +89.0385 27.118075 +90.0339 1.105264 +90.0464 2.342541 +91.0416 0.653345 +91.0541 0.48849 +92.0057 0.265367 +92.0258 0.166065 +92.0369 2.349629 +92.0495 0.210661 +93.0135 10.867217 +93.0447 1.345019 +94.0213 0.88927 +95.0291 0.790698 +95.0491 4.352811 +96.0443 8.028081 +98.0151 31.284757 +99.0229 56.344756 +100.0182 1.193205 +100.0306 0.246859 +101.0197 0.671138 +101.0386 0.618483 +102.0337 0.536294 +102.0463 1.325165 +103.0291 0.673997 +103.0414 0.159463 +103.0542 1.840394 +104.0494 1.063834 +105.0134 0.453236 +105.0447 3.253751 +106.0213 0.944966 +106.0651 3.136121 +107.0291 8.052779 +108.037 4.851482 +109.0448 73.873981 +111.0229 1.23726 +112.0119 0.67007 +112.0181 0.771701 +112.0309 0.6421 +113.0385 23.645349 +114.0279 0.955968 +114.0338 6.865749 +114.0464 0.884633 +115.0416 1.742398 +115.0542 2.448621 +116.0496 1.220342 +117.0135 0.463539 +117.0446 0.215266 +117.0572 1.099606 +118.0213 0.527643 +118.0525 0.277533 +119.0103 0.513406 +119.0291 4.450503 +119.0492 0.592489 +120.0206 0.197093 +120.037 0.435674 +120.0443 0.168273 +121.0396 0.241564 +122.015 0.177651 +123.0103 0.276043 +123.0228 1.522406 +123.0353 2.588896 +124.0182 1.857425 +124.0554 0.183213 +125.0197 2.731295 +125.0386 1.730812 +126.0274 0.437115 +126.0464 4.864828 +127.0354 2.92141 +127.0413 1.334708 +127.0542 8.812415 +128.0494 6.33538 +128.062 1.378064 +129.0446 3.177976 +129.0572 0.992102 +130.0402 0.77124 +130.0652 0.498416 +131.0291 6.441151 +132.0181 1.975116 +132.0242 0.753074 +132.037 6.331804 +132.0445 0.814202 +133.0259 0.668295 +133.0322 0.673496 +133.0448 3.922306 +134.04 1.31044 +135.0236 0.176779 +135.0478 2.011644 +136.0176 0.116161 +136.0317 1.354069 +136.043 0.891188 +137.0386 6.082857 +138.0275 4.556462 +138.0339 4.102984 +138.0463 1.295267 +139.0229 0.722681 +139.0356 0.741154 +139.0417 3.264072 +139.054 1.303213 +140.0494 55.352535 +141.0137 0.524595 +141.0258 2.125461 +141.0446 0.878207 +141.0572 1.293284 +142.0215 0.549464 +142.0527 1.272674 +143.0103 1.372711 +143.0292 1.741572 +143.0366 0.24876 +144.0184 0.181211 +144.0244 0.453758 +144.0366 0.915342 +144.0443 0.193614 +145.026 4.839392 +145.032 0.590976 +145.0648 6.527152 +146.0151 0.158387 +146.0401 0.648389 +146.0601 1.944538 +147.023 0.804888 +147.0353 4.443625 +148.0182 2.430911 +148.0307 0.747895 +149.0198 0.781484 +150.0151 0.483256 +150.0341 0.944525 +150.0476 0.917751 +151.0353 2.719633 +151.0419 0.702346 +152.0495 2.609721 +153.0446 0.80597 +153.0573 7.706142 +154.0651 13.04294 +155.0292 1.10014 +155.0603 17.599459 +156.0181 0.752982 +156.0238 0.272928 +156.0369 1.888779 +156.0435 0.182097 +157.0261 0.632191 +157.0448 12.331797 +157.0521 3.177915 +158.0341 1.353797 +158.04 22.056814 +159.0416 0.289417 +159.0479 3.791553 +159.0554 0.95155 +160.0372 0.356341 +160.0431 1.254774 +161.0197 1.532827 +161.0397 0.603346 +162.0276 6.262786 +162.034 0.966668 +163.0231 0.905122 +163.0351 0.759698 +163.0416 1.315455 +164.031 0.974414 +164.0495 11.609623 +165.0384 0.905328 +165.0448 3.848541 +165.0572 0.643241 +166.0463 0.705527 +166.0525 10.384731 +166.0651 0.769399 +167.0291 0.598573 +167.0419 0.849164 +167.0603 4.238964 +168.0248 1.246255 +168.037 0.513328 +168.0445 0.837112 +168.0681 0.588635 +169.0258 0.409265 +169.0322 1.70738 +170.0212 2.956173 +170.04 1.08994 +170.06 2.286179 +171.0353 0.217114 +171.0477 0.5353 +171.0547 0.21406 +172.0303 0.509389 +172.0554 0.417269 +173.0512 0.494868 +174.0345 0.255914 +174.0526 0.429519 +175.0355 1.65269 +176.0307 2.069933 +177.0447 0.444668 +178.0395 0.148421 +179.0603 17.706883 +180.056 1.166581 +180.0682 5.613775 +181.0261 0.926456 +181.076 13.476875 +182.0335 3.503358 +182.0402 7.151525 +182.0599 0.448439 +183.0286 0.248572 +183.0353 0.486839 +183.0478 1.551287 +183.0554 1.303481 +184.0557 2.452889 +184.0633 0.471869 +185.0516 1.462411 +186.0274 1.406928 +186.035 1.270385 +186.0587 6.087989 +187.0227 0.263919 +187.0428 0.180088 +188.0307 1.566224 +188.0505 1.58554 +189.0381 5.336423 +189.0451 0.836561 +190.0336 0.231486 +190.0457 3.035561 +190.0529 0.691426 +191.0413 2.257553 +191.0604 0.755996 +192.0682 0.5682 +193.0324 0.973812 +194.0412 0.198479 +195.0348 0.275447 +195.0555 0.57458 +196.0437 0.183932 +197.0509 3.774834 +198.0462 0.233657 +199.0666 0.592112 +200.031 0.624021 +202.0461 1.871796 +206.0413 2.048785 +207.0289 0.683338 +208.0366 2.55202 +208.063 0.57991 +209.0513 2.96165 +209.0707 0.837631 +210.0403 0.28291 +210.0589 2.664544 +211.0667 0.172843 +213.0382 0.640042 +215.0414 4.890664 +216.0492 0.24633 +217.0572 5.812644 +222.0534 0.183602 +227.0416 0.18488 +228.0494 1.090097 +229.0574 0.536517 +235.0478 3.710061 +236.0562 0.514362 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01819200002728394 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.2065 +# NumPeaks = 145 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +55.0189 2.412778 +57.0346 5.908398 +58.006 0.380431 +58.0298 1.386063 +59.0138 10.620881 +65.0397 0.910008 +65.9986 0.241913 +66.0349 0.860323 +67.019 0.840602 +68.0143 0.599481 +68.9982 4.0762 +69.0346 12.051439 +70.0299 3.327823 +71.0139 64.075727 +72.9932 1.614178 +73.0296 3.903428 +73.9832 0.971691 +75.0089 0.561349 +78.0349 0.287233 +79.019 0.957627 +80.0506 4.507636 +81.022 7.613457 +81.0346 21.121346 +82.0298 3.195718 +83.0138 2.406239 +83.0503 9.865003 +84.0091 0.518944 +84.0216 1.867787 +84.0455 1.53663 +85.0295 50.344949 +85.0407 2.550848 +86.0248 0.112593 +87.0087 6.36682 +88.9703 0.590977 +89.0033 0.316564 +89.0066 0.444489 +89.0244 0.405356 +90.0348 0.411339 +93.0345 0.590037 +94.0298 3.641401 +95.0138 2.655104 +95.0501 0.61455 +96.0092 0.116629 +96.0217 0.58464 +96.0455 1.616506 +97.0294 16.690608 +98.0247 1.108252 +98.061 0.414563 +98.0975 0.33028 +99.0087 0.511347 +99.0451 6.837698 +99.9989 0.684765 +100.0404 0.781373 +101.0242 0.396016 +101.978 3.830463 +105.022 7.763406 +106.0298 1.195993 +107.0139 0.375572 +107.0376 1.013686 +107.0502 0.386818 +108.0217 6.089798 +108.0455 1.122424 +109.0169 7.203355 +109.0294 7.967947 +109.0658 1.10653 +110.0247 1.443961 +110.061 1.047278 +111.0326 0.225867 +111.0452 3.291118 +112.0165 0.247131 +112.0404 0.791197 +113.0245 0.802181 +114.9859 0.320912 +115.0401 1.975747 +117.0016 0.791105 +120.0455 0.233749 +122.0248 2.140951 +123.0087 0.112168 +123.0325 1.137985 +123.0452 0.414769 +124.0403 8.260525 +125.0244 1.103633 +125.072 0.599058 +125.0971 0.467764 +126.0559 1.338388 +126.0924 2.862162 +126.9859 1.572593 +127.0401 1.820261 +133.017 0.792147 +134.0248 1.3619 +135.0329 0.343473 +136.0405 0.101634 +137.0483 0.115408 +137.0971 0.225722 +138.0019 2.113159 +138.0195 0.472379 +138.0923 0.294407 +139.0096 0.355374 +139.1128 0.115309 +139.9938 0.257231 +147.0327 0.465505 +150.0197 0.389916 +151.0274 0.880624 +151.04 0.236756 +152.0353 0.121282 +152.108 0.479641 +153.0432 0.115358 +153.1036 0.123258 +160.0404 0.200033 +165.9968 2.175958 +166.1239 0.632148 +168.1394 1.90099 +169.1347 100 +170.1187 16.352506 +182.1549 1.919362 +184.1342 0.287309 +186.0558 0.119654 +191.1555 0.344334 +193.1345 1.469598 +195.1502 7.068425 +196.1342 0.208785 +197.1295 4.981254 +207.1504 0.887997 +209.1296 0.89102 +209.1659 14.574926 +210.1373 0.259963 +211.1452 2.162368 +212.1293 0.109789 +217.1347 0.11418 +219.1502 0.429739 +221.166 0.832189 +223.1453 5.197896 +223.1814 0.487451 +225.1608 2.791865 +231.1501 0.240396 +233.1659 1.046545 +235.1453 1.541175 +237.161 2.538175 +239.1764 0.480885 +249.1607 0.783297 +253.1559 1.525436 +259.1449 2.462517 +261.1608 0.229105 +263.176 0.251387 +277.1556 0.298395 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004327999988618103 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.2486 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +57.0346 4.048838 +69.0346 0.274555 +83.0502 4.51949 +106.0424 0.333778 +108.0216 0.121644 +121.0293 0.174371 +132.0581 0.285452 +133.0659 2.293315 +134.0373 2.41995 +145.0658 0.514235 +146.0739 0.31616 +147.0451 0.172635 +147.0815 1.763962 +149.0606 0.175659 +151.0401 0.78862 +159.0815 42.200261 +160.0531 0.257761 +160.0894 1.485655 +161.0972 2.060452 +163.0764 0.284603 +171.0817 0.3779 +173.0607 0.169414 +173.0968 0.386785 +174.0685 0.677036 +175.0764 0.298183 +175.1128 1.36175 +177.0557 16.336946 +183.0817 0.132843 +185.0971 22.38253 +186.1048 0.493916 +187.1127 1.173949 +189.0918 0.16824 +191.0715 0.128655 +199.0763 0.130255 +199.1131 0.349263 +200.0845 0.193246 +201.1284 0.134166 +203.0714 4.236828 +203.144 0.613298 +209.0973 0.520208 +213.1285 12.402779 +215.1435 0.219529 +217.1606 0.231231 +218.0946 0.432504 +219.1754 2.35743 +227.1076 0.318133 +229.1233 0.84951 +229.1596 0.246517 +231.139 9.160015 +232.1831 0.167891 +233.1915 0.12235 +245.191 100 +246.1263 0.140114 +247.2063 0.312996 +255.1754 0.15004 +259.2065 0.191074 +261.2224 0.702653 +264.1728 0.161841 +269.1906 0.279603 +271.2068 30.882951 +273.2221 0.850624 +283.2065 0.129472 +289.2539 0.12281 +295.2066 1.834857 +297.2223 0.204837 +299.2379 8.818193 +313.2173 0.838157 +315.2328 0.490346 +317.2484 0.63075 + +# SampleName = Chlortetracycline +# InChI = InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31) +# InChIKey = DHPRQBPJLMKORJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017375999959767796 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.107 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000111011111010101010101011010110011010010001100010110100111111110111110111111111111000000000000000000000000000 +50.0036 20.717437 +53.0031 6.315327 +55.0189 6.685976 +57.0345 1.669367 +59.0138 16.264052 +62.0161 1.644619 +63.024 90.079505 +64.0192 2.75637 +65.0033 79.221851 +65.0397 62.354554 +65.9985 100 +67.0071 9.367907 +67.0189 12.225011 +68.0142 10.388011 +68.9982 60.844312 +69.0345 3.144226 +71.0139 2.173039 +73.0084 2.169945 +75.024 15.075734 +77.0032 1.864649 +77.0397 13.854161 +78.0348 1.658926 +79.0189 12.068979 +79.0553 14.27218 +81.0345 21.072618 +83.0139 1.673041 +83.0503 12.374082 +84.0091 17.192122 +86.0247 1.920526 +89.0034 18.055228 +89.0397 42.706718 +90.0349 6.499201 +91.0189 52.332358 +91.0553 2.782859 +93.0345 85.273839 +95.0139 10.624669 +95.0501 20.536077 +96.0091 37.671161 +97.0294 2.475822 +101.0395 2.724467 +103.019 2.488389 +104.0267 1.92942 +105.0346 15.559105 +107.0138 1.998252 +107.0503 12.791714 +108.0217 20.351043 +109.0295 37.73632 +111.0452 5.712662 +113.0396 9.160831 +115.019 13.664874 +115.0555 3.470404 +117.0346 48.453796 +118.0301 6.13068 +119.0138 7.689839 +119.0502 10.106883 +121.0295 20.428189 +122.0248 2.058963 +122.0371 3.372763 +123.0089 2.148484 +123.0452 15.632577 +124.9799 76.721861 +126.9956 69.596792 +129.0346 1.942761 +131.0138 1.912986 +132.0216 10.502086 +133.0295 21.784719 +134.0248 19.210676 +135.0087 8.159868 +135.0451 21.477102 +137.0397 2.772224 +139.0149 14.682851 +139.0551 2.23549 +141.0347 19.325718 +143.0501 9.01988 +145.0295 15.67086 +147.0452 3.733551 +149.024 2.822688 +150.9957 19.661177 +158.0372 2.561668 +159.0451 2.943917 +161.0243 6.668574 +162.0198 3.391325 +167.0502 17.430907 +169.0062 20.743539 +169.0296 22.979996 +170.0375 2.162598 +171.0451 6.593555 +178.0419 2.534406 +178.9902 6.297539 +179.05 1.999412 +180.0576 2.623346 +182.0373 14.699479 +183.0451 9.883179 +185.0241 2.53692 +191.0504 7.254612 +193.0293 6.977545 +194.0369 2.778218 +194.9854 14.208182 +195.045 21.037622 +196.0526 2.827329 +197.0244 7.70492 +197.0603 2.846083 +198.0319 2.761204 +199.0403 1.751733 +205.0055 2.01894 +209.0608 2.31747 +210.0321 3.732971 +211.0398 10.419333 +219.0449 2.477949 +223.0407 1.607689 +226.0269 2.204168 +229.0066 1.958809 +235.0402 2.741675 +245.0004 2.760237 + +# SampleName = Flunitrazepam +# InChI = InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 +# InChIKey = PPTYJKAXVCCBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 234 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000010000011000000110001001110000101000011110000111001010011100011011110110100101111111000111110101001111011111111000000000000000000000000000 +50.0151 12.888313 +51.0229 7.311313 +52.0181 1.653847 +52.0307 0.510427 +53.0022 2.964827 +53.0386 5.939446 +54.0338 0.348159 +54.0464 0.331923 +55.0178 0.44258 +57.0135 13.798691 +58.0287 1.245134 +59.0292 2.058546 +61.0072 3.809798 +62.0151 15.536032 +63.0229 63.088222 +64.0182 2.727666 +64.0307 5.314064 +65.0022 1.873238 +65.0386 29.298417 +66.0339 0.478115 +66.0464 1.242655 +67.0416 0.933967 +69.0134 0.243283 +70.0213 2.566211 +74.0151 22.707423 +75.0229 48.172087 +76.0181 7.349261 +76.0307 7.591562 +77.0022 1.07994 +77.0385 12.626268 +78.0338 4.3701 +78.0464 3.793014 +79.0542 0.279184 +80.0495 1.410892 +81.0135 8.290306 +81.0335 0.541754 +83.0291 26.086507 +85.0071 1.710568 +86.0151 6.168161 +87.0229 12.179313 +88.0182 3.213713 +88.0308 3.385587 +89.0386 79.107001 +90.0339 2.282046 +90.0464 8.986105 +91.0416 1.488492 +91.0542 24.050231 +92.0257 0.364463 +92.0495 1.276307 +94.0213 6.37912 +94.0412 0.399756 +95.0291 0.84399 +95.0491 12.863585 +96.037 6.967082 +96.0443 1.97587 +98.0151 14.594452 +99.0229 33.00317 +100.018 2.980595 +100.0307 4.384805 +101.0259 0.328359 +101.0387 2.492399 +102.0338 4.517317 +102.0464 4.679048 +103.0416 1.015486 +104.0494 1.930341 +105.0134 2.516683 +105.0447 9.67126 +106.0213 0.999403 +106.0652 0.363384 +107.0291 28.30017 +108.0245 0.300137 +108.0369 1.106358 +109.0448 4.700678 +110.015 2.352281 +111.023 4.38026 +112.018 1.115989 +112.0312 1.323354 +113.0385 15.028218 +114.0339 5.03436 +114.0464 1.56056 +115.0415 2.070164 +115.0542 19.921512 +116.0364 0.28646 +116.0495 3.45869 +117.0573 9.902348 +118.0214 2.047088 +118.0653 1.742704 +119.0491 1.318641 +120.037 16.1331 +121.0322 0.565795 +122.0151 6.153498 +122.0401 0.475355 +123.0229 25.259375 +123.0353 1.521576 +124.0181 2.608583 +124.0307 4.16642 +125.0386 20.577894 +126.0464 13.088329 +127.0416 2.451026 +127.0543 2.224578 +128.0494 1.469483 +128.062 1.666026 +129.0447 3.936876 +130.04 3.287805 +131.0292 13.142767 +132.0246 0.479266 +132.0368 1.701615 +133.0448 57.545954 +134.0401 1.409989 +137.0386 15.796768 +138.0337 2.173993 +138.0464 5.424888 +139.0542 24.012578 +140.0495 9.04507 +142.0418 0.269208 +142.0523 0.84259 +143.029 1.640888 +143.0493 3.496577 +144.037 28.827952 +145.0323 1.368241 +145.045 2.127043 +145.0647 0.567476 +146.0404 0.874225 +146.0527 9.411983 +147.0352 0.444212 +148.0308 2.024878 +149.0386 34.885401 +150.0464 88.472432 +151.0416 6.815887 +151.0542 9.083795 +152.0494 2.596047 +152.062 11.543211 +153.0337 1.648054 +153.0447 3.163649 +153.0572 2.164882 +154.0401 1.138519 +154.0653 0.294448 +155.0291 4.392446 +155.0603 2.357199 +156.037 3.359725 +156.057 0.375585 +157.0449 49.853498 +158.0401 8.549908 +158.0526 1.019558 +161.0386 11.224946 +162.0342 1.199368 +162.0464 16.934481 +163.0542 100 +164.0496 18.832242 +164.0619 13.041697 +165.0578 1.00324 +165.0699 16.205956 +166.0414 1.552079 +166.0651 2.642007 +167.0491 9.546509 +168.037 30.612982 +168.0441 1.907793 +168.0568 5.257518 +169.0448 8.102994 +169.0648 20.816386 +170.0527 44.068889 +170.0598 2.958894 +171.0479 3.154905 +172.0556 0.509859 +173.0389 1.448783 +173.0508 2.905029 +174.0464 13.724761 +175.0417 27.992654 +175.0542 2.05887 +176.0496 8.153961 +176.0618 3.689726 +177.0455 4.493315 +177.0573 21.998273 +178.0528 0.414944 +178.0651 3.4316 +179.0294 1.998858 +179.0603 8.387151 +179.0726 0.425474 +180.037 5.448754 +180.0446 1.248253 +180.0555 0.388457 +181.0448 79.603362 +182.0404 4.765645 +182.0526 15.736038 +183.0605 39.197945 +184.0557 2.832589 +185.0589 4.412792 +186.0475 6.602899 +187.0554 23.081424 +188.0496 10.958898 +189.0447 0.434413 +189.0572 4.57376 +190.0651 19.507827 +191.0603 0.846679 +191.0729 3.35792 +192.0369 0.526071 +192.0447 0.905514 +192.0675 0.369495 +192.0804 0.274123 +193.0445 0.389461 +193.0522 1.516679 +193.0647 2.459703 +194.0364 3.415181 +194.0524 7.804487 +194.0602 16.217816 +195.0478 16.302469 +195.0554 1.559724 +196.0551 4.145672 +196.0679 0.213316 +197.051 16.273434 +198.0717 0.26576 +199.0416 1.163463 +201.0572 5.649504 +202.0525 4.913957 +202.0654 0.407543 +203.0602 4.221945 +203.0721 0.30455 +204.0557 14.390353 +205.0757 0.416499 +206.04 2.583488 +207.0477 0.923076 +208.0557 6.765227 +209.0635 3.970834 +214.0424 3.159969 +216.0685 2.019871 +217.0755 0.391099 +218.0599 0.465803 +219.0476 1.076026 +221.0477 0.503217 +221.063 0.376937 +222.0463 0.525689 +223.0665 2.075349 +228.0558 0.28702 +229.0512 0.296779 + +# SampleName = Flunitrazepam +# InChI = InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 +# InChIKey = PPTYJKAXVCCBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000010000011000000110001001110000101000011110000111001010011100011011110110100101111111000111110101001111011111111000000000000000000000000000 +314.0933 100 + +# SampleName = Nortriptyline +# InChI = InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 +# InChIKey = PHVGLTMQBUFIQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1747 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000000100000100010000001000001110011000001100110100010010000000000001000001101101101011010111101000000000000000000000000000 +53.0386 0.363144 +55.0542 0.763978 +56.0495 0.263235 +65.0385 1.423517 +67.0542 0.231043 +70.0651 17.592398 +71.073 0.302463 +77.0384 0.680284 +79.0542 4.249849 +91.0542 100 +95.0492 0.45655 +103.0542 5.030798 +105.0699 71.163376 +115.0542 9.802696 +117.0698 62.653268 +127.054 0.133801 +128.062 1.475923 +129.0698 15.548433 +131.0855 0.551144 +141.0698 5.004397 +142.0778 0.837658 +144.0807 0.253254 +145.0646 0.124332 +153.0699 3.724066 +154.0778 1.366708 +155.0855 19.767678 +158.0962 0.38787 +159.1045 0.231888 +165.0699 1.210267 +167.0854 0.488998 +172.1121 0.28978 +173.1201 0.127513 +178.0777 15.181594 +179.0855 13.87434 +189.0697 0.731468 +190.0776 4.585448 +191.0855 48.528234 +192.0933 6.520098 +193.1012 4.620703 +202.0776 1.44418 +203.0855 22.620289 +204.0934 16.411233 +205.1012 23.762653 +207.1168 0.580603 +215.0856 0.758603 +216.0934 1.810201 +217.1012 7.535165 +218.109 30.880639 +231.1169 1.708303 +232.1246 0.36051 +233.1325 5.837126 +264.1744 0.113141 + +# SampleName = Nortriptyline +# InChI = InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 +# InChIKey = PHVGLTMQBUFIQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1747 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000000100000100010000001000001110011000001100110100010010000000000001000001101101101011010111101000000000000000000000000000 +50.0151 5.534176 +51.0229 5.342662 +53.0022 1.055885 +53.0386 7.34808 +54.0338 0.97214 +55.0178 0.464883 +55.0416 0.997925 +56.0495 0.516753 +61.0072 0.11972 +62.015 0.936555 +63.0229 6.345631 +65.0386 60.496371 +67.0542 0.20913 +68.0493 0.102234 +70.0651 3.461099 +74.0151 0.234709 +75.0228 1.953204 +76.0307 0.883699 +77.0385 17.21723 +78.0464 3.740939 +79.0542 8.575955 +81.0334 0.898257 +81.0698 0.115936 +87.0229 0.615022 +88.0308 0.162138 +89.0385 10.386563 +91.0542 79.185356 +94.0413 0.419306 +95.0491 21.124334 +101.0386 0.451473 +102.0464 6.531613 +103.0542 6.803899 +105.0447 15.196214 +105.0698 1.714501 +113.0385 0.693293 +114.0463 0.600297 +115.0542 70.596736 +116.0619 1.541982 +117.0697 1.385001 +119.0494 0.436073 +125.0386 0.249055 +126.0464 5.544448 +127.0542 6.193609 +128.062 43.575777 +129.0446 1.088139 +129.0698 0.902588 +139.0542 6.275277 +140.0622 0.434155 +141.0698 3.688769 +143.0731 0.131398 +145.0648 2.750897 +150.0465 1.809273 +151.0541 2.586947 +152.062 31.171 +153.0699 2.957132 +154.0777 0.121874 +155.0603 6.726769 +162.0465 0.141932 +163.0541 4.974197 +164.062 5.368024 +165.0699 29.839481 +168.057 2.143723 +169.0647 6.416191 +174.0463 0.430524 +175.0537 0.18652 +176.062 17.955239 +177.0698 11.157292 +178.0776 20.762084 +179.0603 2.412003 +187.0541 2.153476 +188.062 3.405643 +189.0698 67.570429 +190.0776 5.701759 +191.0854 4.196262 +192.057 0.607022 +193.0646 0.210528 +200.0619 9.488659 +201.0698 11.80263 +202.0776 100 +203.0856 3.173928 +205.0648 2.780199 +213.0698 4.053206 +214.0774 1.680969 +215.0855 30.405652 +216.0932 0.709508 +217.1018 0.170077 +219.0804 4.590721 +226.0775 0.247338 +229.076 1.145389 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03618800002413991 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.0543 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +50.0035 0.275727 +62.9888 1.285634 +66.0349 0.78772 +68.9958 4.018739 +73.0084 0.544205 +91.0302 2.432429 +93.0458 9.299183 +126.0348 0.253278 +143.0113 0.125858 +145.0269 0.276152 +150.0348 2.064003 +153.0461 0.107868 +155.0377 1.182728 +156.0331 0.12159 +160.038 2.982498 +165.0455 0.110454 +166.0535 0.477536 +167.0615 4.313886 +170.0411 3.518751 +171.0364 0.363295 +175.0301 0.768909 +176.0379 0.353482 +177.0459 100 +180.0329 1.853658 +181.0171 0.115614 +182.0484 3.450634 +184.0378 0.7476 +184.0445 0.406765 +185.0336 0.12721 +189.0395 1.307402 +190.0474 3.647591 +195.0363 13.112201 +196.0441 0.987585 +197.052 14.11954 +198.0415 0.10098 +200.0391 6.131016 +201.0234 0.258481 +201.0469 1.30002 +208.0278 2.290541 +208.0379 0.913978 +208.0573 0.253864 +209.0332 1.370535 +210.0536 4.844681 +214.0348 0.131894 +215.0427 4.098433 +216.0504 25.573576 +217.0582 4.74447 +222.041 0.331357 +223.0486 0.235926 +227.0265 0.103634 +228.0341 9.559439 +234.0409 0.102312 +235.0489 74.268597 +237.0645 12.675504 + +# SampleName = Rifaximin +# InChI = InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) +# InChIKey = NZCRJKRKKOLAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01654800007599988 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.3451 +# NumPeaks = 171 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010010001000000011000001000111110010100010011011111010001000010110001011111011100010001110111111110111010101111111111000000000000000000000000000 +55.0188 0.44302 +57.0345 0.958901 +59.0138 15.46285 +65.0397 0.125411 +65.9986 0.141202 +71.0138 0.479863 +81.0346 0.192972 +83.0502 2.35783 +85.0295 0.241882 +93.0709 0.147515 +95.0504 0.137489 +97.0657 0.584139 +105.071 0.843117 +106.0425 0.23106 +107.0376 0.460238 +107.0503 0.933196 +108.0456 1.119064 +111.0452 0.284224 +121.0532 0.569095 +121.0659 4.471875 +123.0815 5.325759 +125.0607 1.445365 +134.0615 0.150751 +136.0767 4.001489 +151.0766 0.187705 +156.0565 0.184789 +164.0715 0.143078 +224.0357 0.163565 +235.0759 0.203009 +235.0876 0.126955 +241.0617 0.249766 +247.0867 0.151238 +249.091 2.133188 +250.0983 0.513331 +259.0877 0.203977 +260.0951 0.162099 +261.1028 0.16694 +262.0748 0.642161 +262.0983 0.974327 +263.07 1.501003 +263.0828 0.882726 +265.062 0.438765 +273.0907 0.147432 +274.0985 0.221549 +275.0828 0.681781 +276.0774 0.905167 +276.0904 2.576618 +276.1141 0.276091 +277.0854 11.777702 +277.0986 2.343638 +278.0704 0.353765 +278.0934 1.376023 +279.0773 3.500525 +280.0491 0.471121 +286.0986 0.865276 +287.0823 0.561051 +288.0781 0.984618 +288.0915 0.212187 +288.1143 1.467612 +289.0622 0.164982 +289.0845 1.701444 +289.0985 0.800493 +290.0688 0.217654 +290.0935 2.627824 +291.0773 0.778196 +291.1009 2.585382 +292.0715 0.161894 +292.0863 1.027281 +292.1096 1.795678 +293.0561 0.186626 +293.0803 0.786561 +293.0933 0.62065 +294.0883 1.787357 +298.098 0.170133 +299.0829 0.189608 +300.0917 0.186012 +302.0931 0.14752 +303.077 0.643428 +303.1003 0.268268 +304.0712 1.735642 +304.0867 0.614835 +304.1091 9.162427 +305.0803 3.247162 +305.0936 2.142273 +306.0884 14.016162 +307.0962 1.523632 +308.104 5.621806 +309.0748 0.65632 +313.0857 0.475143 +314.0932 2.626357 +315.0775 1.598866 +316.0691 1.168134 +316.0859 0.858277 +316.1093 1.521203 +317.0553 0.155216 +317.0778 1.535151 +317.0939 0.853347 +318.0645 0.450146 +318.0856 1.149351 +318.1032 0.260704 +319.0715 0.604931 +319.11 3.778784 +320.067 1.013239 +320.1028 0.868457 +328.1086 0.172506 +329.0933 3.11489 +330.0883 14.631285 +331.0722 2.159403 +331.0959 2.121625 +332.0809 1.978558 +332.104 22.499707 +333.0882 8.835141 +333.1117 6.709909 +334.0835 5.91402 +334.1193 3.241961 +340.109 0.198925 +342.0873 1.590136 +343.0721 1.205519 +343.0959 1.98143 +344.1043 1.227999 +345.0895 6.08626 +345.1097 0.362037 +346.0797 1.46785 +346.1202 1.242849 +347.1038 47.410131 +348.0996 0.194527 +356.103 1.060074 +357.0906 0.20396 +358.0832 4.476655 +358.1178 1.169866 +359.0911 34.314539 +360.099 100 +361.1067 9.132196 +362.1146 13.039976 +369.0893 0.174083 +370.084 0.190593 +370.119 1.0199 +371.1051 2.690626 +372.0981 2.075 +373.1054 2.29376 +374.1143 2.45919 +376.0695 0.204287 +382.1199 0.291876 +382.1563 0.240637 +383.1035 0.417171 +384.1347 0.220509 +386.078 5.379238 +386.1147 0.66479 +387.0854 0.664995 +388.0937 4.539823 +396.1349 0.773764 +398.113 0.283389 +398.1507 0.155023 +400.0947 0.255548 +400.1294 0.195893 +402.109 0.689649 +410.15 1.278004 +411.1343 0.239049 +412.1295 0.138972 +423.1345 0.265485 +424.1308 0.266165 +426.1108 0.275886 +426.1454 0.945224 +436.1296 0.624351 +438.1097 0.917361 +439.1658 0.182061 +440.1254 0.577212 +452.1241 0.715194 +454.141 5.126175 +466.1387 0.197354 +482.1721 0.223795 + +# SampleName = Flunitrazepam +# InChI = InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 +# InChIKey = PPTYJKAXVCCBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 228 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000010000011000000110001001110000101000011110000111001010011100011011110110100101111111000111110101001111011111111000000000000000000000000000 +50.0151 1.06364 +51.0229 0.730218 +52.0181 0.186299 +53.0022 0.146943 +53.0386 1.19242 +54.0339 0.198333 +55.0178 0.104331 +57.0134 0.331097 +58.0287 1.654204 +62.015 0.676672 +63.0229 2.623052 +64.0308 0.993077 +65.0386 4.457337 +66.0338 0.175254 +66.0464 1.006743 +67.0416 0.632923 +75.0229 1.707795 +76.0182 0.373087 +76.0307 0.866565 +77.0385 2.02644 +78.0338 2.25416 +78.0464 1.812657 +79.0416 0.404809 +79.0542 0.745565 +80.0494 1.541857 +81.0335 0.185319 +83.0291 1.974777 +88.0308 0.185774 +89.0386 32.147032 +90.0338 1.406886 +90.0464 7.563091 +91.0417 2.907912 +91.0542 20.114415 +92.0494 1.608871 +93.0573 0.447473 +94.0413 0.101574 +95.0491 3.168588 +96.037 0.134766 +96.0443 2.082976 +102.0338 1.480878 +103.0416 0.606341 +103.0542 0.103293 +104.0494 7.705032 +105.0447 2.962723 +105.0572 0.158732 +106.0652 1.622409 +107.0291 2.465186 +108.037 0.422054 +109.0448 4.713446 +110.0599 0.146714 +113.0394 0.42297 +114.034 0.791739 +114.0466 0.130744 +115.0417 0.764001 +115.0542 1.487657 +116.037 0.933171 +116.0495 9.817312 +117.0573 8.593795 +118.0651 15.878634 +119.0604 0.422783 +119.073 1.236996 +120.037 0.569012 +120.0443 0.832287 +121.0323 0.135722 +121.045 0.163168 +122.0401 2.679917 +123.024 0.492386 +123.0354 1.024778 +125.0387 1.059194 +126.0466 0.339744 +127.0543 0.591409 +128.0495 0.557876 +128.0621 0.367963 +129.0446 1.879671 +130.04 3.241113 +131.0294 0.171702 +131.0606 0.14005 +132.0447 0.167695 +133.0448 6.545681 +134.0401 1.995661 +134.0601 2.018655 +135.048 0.427842 +136.0556 0.118634 +138.0466 0.871832 +139.0542 2.637009 +140.0494 1.680332 +140.062 0.51483 +142.0526 2.112539 +143.0604 2.263805 +144.037 1.839036 +144.0556 0.432067 +144.0683 0.196088 +145.045 0.345999 +145.0648 0.510565 +146.0526 3.61834 +147.048 0.114904 +148.0556 0.404882 +149.0383 1.038259 +150.0464 5.248166 +151.0542 9.512901 +152.0497 1.012993 +152.0621 4.660781 +153.0446 0.124522 +153.0573 1.01089 +153.0698 0.712298 +154.0404 0.123335 +154.0653 0.693944 +155.0494 0.420074 +155.0603 1.138961 +157.0449 4.82355 +158.0401 2.138962 +158.0526 1.126939 +159.0606 1.62749 +161.0385 0.202085 +161.0636 0.407071 +163.0542 15.130383 +164.0499 2.559284 +164.062 5.477366 +165.0699 37.686859 +166.0651 2.363981 +167.073 1.125063 +168.0368 0.503715 +168.057 1.844823 +169.0449 2.174165 +169.0648 16.462826 +170.0527 50.93166 +171.0484 2.057512 +171.0604 5.155668 +172.0557 1.812331 +173.0395 0.151768 +173.051 1.751801 +174.0467 0.883808 +174.0587 1.516881 +174.0712 0.193968 +175.0418 0.453603 +175.0542 3.504393 +176.0496 2.112084 +176.0621 1.8905 +177.0573 14.545302 +177.07 0.734928 +178.0651 9.945753 +179.0604 8.779922 +179.0723 1.718926 +180.0445 0.52912 +180.0558 0.36704 +180.0808 1.513696 +181.0448 5.945168 +182.0399 0.381966 +182.0527 7.579242 +183.0605 100 +184.0558 4.08298 +184.0681 2.148501 +185.0636 6.12267 +185.0755 0.62002 +186.0476 2.437927 +186.0586 0.432294 +186.0712 0.613333 +187.0554 5.417143 +188.0496 1.13441 +189.0578 0.70715 +190.0651 19.554845 +191.0609 0.696438 +191.0729 11.267744 +192.0681 1.399329 +192.0808 5.126419 +193.0522 0.171239 +193.065 3.103815 +193.076 0.68835 +193.0885 1.390078 +194.0525 4.785421 +194.0603 4.187861 +195.0479 2.914904 +195.0606 3.164245 +196.0558 9.040062 +196.0682 2.783884 +196.076 1.266277 +197.0511 3.8457 +197.0636 12.206037 +198.0714 14.199609 +199.0557 0.449688 +199.0666 0.381111 +199.0793 0.171904 +200.0498 0.343953 +201.0573 5.746001 +202.0528 0.4914 +202.0651 5.040662 +203.0604 8.000514 +203.0728 1.401423 +204.0558 3.789501 +204.0682 2.503592 +204.0809 2.238002 +205.0761 13.231576 +206.0839 1.344719 +207.0486 0.155683 +208.0557 6.433459 +209.0636 7.390803 +210.0593 0.902301 +210.0713 7.788397 +211.0671 1.130173 +211.0792 10.820708 +212.0508 0.472685 +212.0745 3.127307 +212.0869 1.777558 +213.0826 0.469889 +214.0425 1.069232 +214.0668 0.630651 +216.0683 0.588124 +217.076 2.330836 +218.0604 0.434566 +218.0839 4.012928 +219.048 0.403128 +219.0917 3.918588 +220.0555 0.568855 +220.0757 1.999246 +220.0995 0.174102 +221.063 2.656735 +222.0714 12.80942 +223.0667 35.719868 +224.0745 3.575128 +225.0822 0.534337 +228.0559 0.440101 +229.0533 0.473967 +236.0746 0.700341 +237.0823 4.618485 +238.0659 0.795096 +238.09 0.833629 +239.0979 0.795224 +256.064 0.133823 + +# SampleName = Doxepine +# InChI = InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- +# InChIKey = ODQWQRRAPPTVAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1696 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110001000101110110100010010000000000011000001101111011011110111111000000000000000000000000000 +51.0228 0.174198 +53.0386 0.799718 +55.0542 0.235311 +56.0495 0.301087 +58.0651 21.416049 +65.0386 0.415475 +69.0335 0.291053 +70.0651 5.983735 +71.073 0.694876 +72.0808 1.262962 +77.0385 1.928055 +79.0542 12.099955 +81.0335 0.305569 +82.0651 1.095339 +84.0808 28.192196 +85.0886 3.328138 +91.0542 22.665642 +95.0491 2.146715 +103.0543 0.676502 +104.0621 0.353253 +105.0336 0.4132 +105.0448 1.692876 +105.0699 1.360569 +107.0491 100 +115.0542 17.716085 +116.062 0.177359 +117.0699 23.041701 +119.0492 2.385039 +121.0647 0.303973 +128.062 2.220288 +129.0699 12.517845 +131.0492 5.752213 +133.0648 0.253453 +141.0699 17.842096 +142.0778 7.383458 +143.0855 1.174452 +144.057 0.246323 +145.0649 0.384026 +150.0914 0.241364 +152.0619 0.481771 +153.0698 0.554472 +155.0603 0.380489 +157.0648 1.332036 +158.0965 0.455759 +165.0699 5.533454 +166.0777 5.299562 +167.0856 10.038991 +170.0963 0.243553 +171.1043 0.328859 +172.1122 0.406685 +173.12 1.135409 +177.0698 1.038416 +178.0777 6.863438 +179.0855 10.727716 +181.0649 0.636276 +181.1012 2.32882 +186.1278 0.305377 +189.0695 0.310615 +190.0776 0.681019 +191.0855 3.651607 +192.0933 8.335809 +193.0651 0.244562 +193.1014 0.776049 +194.0727 13.38233 +195.0805 4.581041 +201.0697 0.241079 +202.0777 18.008211 +203.0855 1.50398 +204.0937 0.206795 +205.0648 1.017161 +205.1011 0.575189 +206.0727 0.378872 +207.0805 7.346147 +207.1169 2.662798 +209.0962 1.096459 +215.0857 2.875139 +216.0934 1.538374 +217.1013 4.957112 +218.0724 0.251861 +218.1093 0.454536 +219.0805 4.812259 +220.0884 18.53464 +229.0759 0.205684 +233.0963 0.7358 +234.1038 0.544014 +235.1117 2.365271 +250.1224 0.20197 +280.1696 0.636073 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03825199996754236 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0845 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +279.0734 0.851751 +297.0843 100 +298.0878 0.195572 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04919200000585988 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0167 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +50.015 0.158803 +52.0182 0.468273 +53.0022 0.599818 +55.0179 0.337879 +61.0073 0.36829 +61.9792 2.030005 +62.0151 2.515575 +63.0229 45.257024 +64.0182 10.275406 +64.0307 4.407456 +65.026 0.778067 +65.0386 0.16937 +66.0338 0.479361 +72.9839 100 +74.9995 0.490495 +75.9948 0.241887 +76.0181 0.624543 +81.0335 1.078972 +90.0339 21.165666 +91.0417 17.620339 +92.0369 0.226961 +97.9917 0.181659 +98.9996 87.62378 +99.9948 0.295053 +119.0478 2.750354 +125.0027 1.595664 +126.0105 1.634779 +154.0166 2.85574 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04919200000585988 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0167 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +50.0151 0.513667 +52.0182 3.130213 +53.0022 1.636125 +53.9974 0.426429 +55.0179 0.501382 +60.984 0.170736 +61.0073 2.255328 +61.9792 3.3932 +62.0151 12.580156 +63.0229 45.853657 +64.0182 10.952171 +64.0307 5.458707 +65.026 3.042539 +66.0338 0.218464 +71.9761 0.199808 +72.9839 100 +74.0152 0.310302 +74.9995 0.184587 +75.0103 1.622443 +75.9947 0.350281 +76.0181 2.686094 +76.9901 0.262559 +79.0178 0.284514 +81.0334 0.231906 +84.984 0.281043 +89.026 0.554242 +90.0339 2.90794 +91.0417 3.287118 +92.0369 0.196957 +97.9917 0.162522 +98.9996 8.611755 +119.0478 0.734166 +125.0028 0.280456 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.001192000013361394 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0021 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +88.0192 1.361907 +116.0255 0.170473 +152.0021 100 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.001192000013361394 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0021 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +88.0192 1.335068 +116.0256 0.117294 +152.002 100 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03478799999356852 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0728 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +222.057 0.137765 +223.0644 0.124181 +237.0664 0.158426 +252.054 100 +253.0619 11.597381 +262.0616 0.171563 +279.0641 0.279283 +280.0728 18.857789 + +# SampleName = Ronidazole +# InChI = InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) +# InChIKey = PQFRTXSWDXZRRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030735999985154194 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0618 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000010000100000000000010000001010000110001011110010100001001111100001000100111100011011111101000110101111110101010101101011111111011000000000000000000000000000 +53.026 0.164836 +54.0339 0.332357 +55.0417 5.688841 +71.024 0.221985 +72.008 0.169982 +82.0526 0.389519 +94.0524 0.112236 +110.0476 2.191605 +140.0455 100 +201.062 2.482658 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +179.0731 0.143976 +206.06 0.186411 +207.0681 0.343509 +208.0757 0.247615 +214.0418 0.621709 +215.0496 0.165165 +241.0292 0.154335 +242.0368 14.681822 +243.0445 100 +262.99 0.310234 +278.0134 43.778875 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01721199993198752 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0873 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +282.0872 100 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01721199993198752 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0873 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +51.0229 0.165088 +53.0386 0.615178 +64.0308 0.252884 +65.0386 0.614005 +66.0464 0.373284 +76.0306 0.357634 +77.0384 1.366899 +78.0338 0.252387 +78.0464 1.583971 +79.0416 1.470859 +80.0256 0.205155 +80.0494 0.322978 +89.0385 0.53782 +90.0464 0.470029 +91.0542 6.883703 +92.0495 0.161162 +93.0573 0.917837 +95.0491 1.428867 +96.0443 0.214217 +103.0416 5.16812 +104.0494 14.185223 +105.0334 0.297563 +105.0447 1.487941 +105.0573 2.309465 +106.065 0.393317 +115.0542 0.419724 +116.0494 2.158306 +117.0209 0.302865 +117.0573 0.720624 +118.0526 0.53154 +118.0652 0.161812 +128.062 0.589339 +129.0447 5.51736 +130.0526 6.350661 +131.0604 0.82264 +133.0397 0.265451 +133.0523 0.338352 +134.0473 0.163675 +135.0315 0.143532 +139.054 0.249972 +140.0496 0.416987 +140.062 0.482898 +141.0698 0.5451 +143.0729 0.170736 +151.0544 0.438689 +152.0621 10.218903 +153.0699 10.664664 +154.0652 1.084936 +155.0601 0.263356 +155.0729 0.264007 +156.0809 0.644639 +157.0396 0.56494 +158.0474 0.200701 +159.0553 0.397796 +162.0425 0.640612 +163.0542 0.940248 +164.062 2.826645 +165.0699 6.015065 +166.0652 1.266696 +166.0774 0.341118 +167.073 4.049518 +167.085 1.077755 +168.0572 0.8947 +168.0684 1.512854 +168.0807 2.638627 +169.0649 0.769804 +170.0599 0.155807 +176.0459 0.130684 +177.0577 0.329278 +178.0652 3.355029 +179.0729 6.806878 +180.0807 100 +181.076 0.484627 +181.0887 0.503835 +182.0599 0.131606 +182.0835 0.14309 +190.0651 29.07877 +191.0729 7.846405 +192.0681 1.809284 +192.0807 4.630756 +193.076 1.601531 +193.0886 2.130526 +194.0599 0.337636 +194.0839 1.198778 +194.0964 1.087142 +195.0917 1.741223 +196.052 0.169063 +196.0756 1.384656 +205.0761 3.72665 +206.084 19.044236 +207.0917 51.866288 +208.076 0.451006 +208.0995 2.04191 +211.0627 0.231223 +216.0683 0.172482 +217.0761 0.924889 +218.0839 0.166643 +221.0709 0.372612 +223.0865 0.807642 +234.0786 0.434432 +235.0866 2.852213 +236.0944 2.481973 +238.0733 0.197031 +240.0894 0.224485 +268.0843 0.949216 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013748000014857098 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.07 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +50.0035 100 +63.0114 4.011506 +63.024 11.590299 +64.0192 74.266975 +65.0144 11.236551 +66.0348 10.103509 +68.9959 2.977009 +73.0084 22.725646 +74.0037 70.53517 +85.0083 9.279335 +86.0161 11.884479 +87.0113 12.622892 +87.024 2.93508 +88.0192 34.121844 +89.0144 15.464836 +90.0349 4.848464 +91.03 4.693733 +93.0457 5.67579 +97.0083 24.433993 +98.0036 27.699118 +112.0193 32.382386 +113.0271 4.730037 +114.0349 43.30785 +115.0301 4.415898 +132.025 5.944154 +136.0188 5.000482 +138.0348 51.869417 +139.0301 36.294083 +161.0265 3.100545 +162.0349 32.777878 +163.0302 36.317833 +165.0458 15.839761 +187.03 31.793849 +189.0457 25.300058 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +77.0384 0.132618 +151.0541 0.58533 +152.062 2.001526 +153.0573 0.348291 +153.0699 0.176948 +155.0729 0.332641 +169.0648 0.863404 +177.0572 0.784974 +178.0652 10.883765 +179.073 13.4952 +180.0808 38.626335 +182.06 0.545176 +183.0679 0.510783 +194.0603 0.141278 +196.076 0.544366 +200.0263 0.341805 +206.0602 2.329866 +207.068 10.272399 +208.0758 38.149382 +211.0629 0.601714 +213.0341 4.006752 +214.0419 21.554615 +215.0497 11.13763 +216.0213 0.838704 +217.0289 0.84278 +224.0264 0.118837 +228.0213 0.368632 +234.9951 0.577952 +241.029 1.037675 +242.0368 42.183642 +243.0446 100 +245.024 0.351167 +262.99 1.396896 +277.0057 0.175069 +278.0135 1.023308 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03478799999356852 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0728 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +252.0542 30.988406 +253.0618 4.89482 +279.0649 0.16706 +280.0727 100 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +65.0397 0.339343 +93.0346 100 +137.0245 19.566925 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.039 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +50.0151 3.095466 +51.023 10.530943 +53.0022 34.178719 +53.0386 2.809862 +53.9975 5.417421 +55.0179 1.172966 +63.023 4.478018 +64.0307 1.091974 +65.0386 100 +67.0542 2.132618 +74.0152 2.456231 +75.023 2.142386 +77.0386 2.102068 +79.0543 0.704419 +91.0543 2.415558 +92.0256 0.92626 +95.0492 3.692606 +105.0449 2.222135 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +65.0397 4.098005 +75.0241 0.218201 +93.0346 100 +137.0245 0.838637 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +65.0397 9.960924 +67.019 0.245639 +75.0241 0.773301 +93.0346 100 +137.0246 0.124338 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +65.0397 31.7735 +67.019 0.834414 +75.0241 3.467236 +93.0346 100 + +# SampleName = Nitrazepam +# InChI = InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) +# InChIKey = KJONHKAYOJNZEC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03478799999356852 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.0728 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000010000011000000110000001110000000000010110000111011000011100001011110111100101101111100111110101001011111011111000000000000000000000000000 +50.0036 4.525897 +52.0191 0.20007 +64.0193 3.348709 +65.0033 0.271957 +65.0145 1.286706 +65.9985 2.462504 +74.0037 0.145681 +76.0193 1.597266 +90.0349 16.009864 +92.0142 0.199877 +101.0396 28.70843 +113.0397 2.93727 +115.0554 26.831608 +117.0345 1.467298 +118.0299 0.62204 +125.0396 3.235262 +129.0347 0.871163 +138.0346 0.189527 +139.0553 0.254646 +140.0506 1.981224 +141.0346 10.381713 +164.0507 4.942388 +165.0586 0.754758 +166.0663 100 +167.0501 0.20191 +177.0585 0.279617 +191.0615 0.195204 +192.0456 0.837111 +194.0611 11.025736 +195.0571 0.156828 +205.0533 1.28567 +222.0561 1.191345 + +# SampleName = Bromuconazole +# InChI = InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +# InChIKey = HJJVPARKXDDIQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044536000075368065 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.9614 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000100001000010011000000001010110010001000000111100100100010101100000001110110011001010011000101000101011011110011111000000000000000000000000000 +50.0151 0.5181 +53.0023 0.868643 +53.0386 0.364366 +61.0073 3.154404 +62.0152 17.362461 +63.023 45.450715 +64.0308 0.435279 +65.0386 0.473666 +66.0465 0.18768 +70.04 9.142345 +72.984 65.232619 +74.0151 31.448227 +74.9997 0.807954 +75.023 5.401965 +76.0308 0.69084 +77.0385 0.33425 +78.0465 0.67524 +79.0179 1.967254 +82.04 0.218897 +82.945 6.007916 +83.9762 0.809484 +84.984 0.928144 +86.0152 1.534694 +86.9634 0.303033 +87.0231 3.310763 +88.0309 4.990986 +89.0386 100 +92.9335 1.079181 +95.0492 0.945362 +96.9841 15.204984 +98.0153 0.274716 +98.9997 12.700624 +102.0465 1.648126 +105.0449 0.656619 +106.9451 1.877197 +106.9487 0.112557 +108.9841 5.554951 +109.9919 0.399401 +113.0387 0.788992 +114.0464 0.113168 +115.0543 1.17736 +120.0207 1.79863 +122.9997 11.393235 +124.0076 1.606317 +126.0466 0.769408 +127.0543 0.722998 +128.0622 3.725984 +129.0449 0.17991 +132.0571 0.187829 +132.9608 3.500996 +139.0544 0.352942 +145.0649 0.491764 +149.0155 0.260332 +155.0604 0.789025 +158.9765 0.847562 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043672000003880385 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.2632 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +57.0698 11.718377 +69.0698 0.269039 +71.0855 35.238648 +81.0698 1.548389 +85.1011 24.828232 +89.0597 0.107135 +107.049 10.919064 +121.0648 0.243729 +127.1481 11.184471 +133.0644 0.318585 +148.0881 0.233896 +175.1117 100 +191.143 0.110816 +233.1899 82.361945 +266.2559 0.735166 +301.2525 86.939456 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004327999988618103 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.2486 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +57.0345 0.264637 +83.0502 0.946446 +213.1286 0.31781 +219.1755 0.425915 +231.1388 0.501068 +245.1911 22.289064 +246.1257 0.141594 +247.2068 0.131542 +261.222 0.341381 +271.2067 5.489355 +273.2223 0.741868 +289.2535 0.328582 +295.2068 0.115712 +297.2234 0.149761 +299.2379 94.460092 +313.2163 0.331981 +315.2327 10.309264 +317.2483 100 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004327999988618103 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.2486 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +57.0345 2.674929 +65.0397 4.016635 +67.019 0.91804 +69.0347 0.42617 +79.019 0.150828 +83.0502 0.166655 +89.0395 0.107809 +91.0553 1.837118 +93.0346 0.50322 +106.0424 0.39912 +107.0503 0.170492 +115.0554 1.113119 +117.0346 7.96052 +118.0425 0.49257 +119.0502 1.838281 +121.0294 1.19898 +129.071 0.126713 +130.0424 0.713046 +131.0504 0.744901 +131.0866 2.67213 +132.0216 0.53908 +132.058 0.64291 +133.0659 14.853082 +134.0372 0.411313 +141.0346 4.003633 +143.0502 60.194693 +144.058 0.115904 +145.0659 3.019926 +146.0737 6.219559 +147.0815 0.208561 +149.0246 0.194623 +155.0502 0.102835 +155.0867 0.464315 +156.058 1.242784 +157.0659 11.122632 +158.0737 0.785888 +159.0816 100 +167.0501 1.501194 +169.0659 2.552836 +170.0737 2.968568 +171.0815 0.712422 +173.061 0.137978 +173.097 0.379373 +178.0636 1.172057 +183.0815 9.134509 +184.0892 0.218393 +185.0971 6.745292 +193.0659 1.373367 +209.0971 1.592763 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004327999988618103 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.2486 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +57.0346 2.948486 +65.0397 0.221309 +69.0345 0.271717 +83.0502 2.484667 +106.0424 0.336701 +108.0216 0.130902 +121.0293 0.229447 +132.058 0.179428 +133.0659 4.855865 +134.0373 1.591746 +143.0504 0.303186 +145.0659 1.496069 +146.0738 1.355074 +147.045 0.128852 +147.0816 1.850051 +149.0606 0.132036 +151.0402 0.473691 +157.0654 0.147928 +159.0815 100 +160.053 0.182358 +160.0893 0.700138 +161.0971 1.650206 +163.0765 0.174323 +170.0737 0.317511 +171.0816 1.053727 +173.097 0.874417 +174.0685 0.495477 +175.0763 0.203186 +175.1128 2.198338 +177.0557 10.329785 +183.0815 1.215133 +185.0972 46.557211 +186.1046 0.209153 +187.1128 1.531085 +199.1127 0.458392 +201.1281 0.246634 +203.0714 2.292889 +203.1442 0.46674 +209.0971 1.552519 +211.1125 0.283724 +213.1285 11.599631 +215.1435 0.235136 +218.0947 0.248234 +219.1753 0.469378 +227.0713 0.12171 +227.1078 0.569908 +227.1442 0.17097 +229.1233 0.92491 +229.16 0.401479 +231.139 4.600753 +245.1911 22.571882 +255.1752 0.317445 +269.191 0.135583 +271.2067 5.919833 +295.2069 0.531409 +299.238 0.217207 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004327999988618103 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.2486 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +57.0345 0.79314 +65.0397 4.109539 +67.019 1.050991 +69.0346 0.14936 +79.0189 0.573565 +89.0397 2.436846 +91.0553 1.995501 +93.0345 0.555071 +108.0219 0.236468 +115.0553 4.809171 +117.0346 23.593283 +119.0502 1.308074 +121.0294 0.712146 +129.0707 0.12753 +130.0423 1.406147 +131.0502 0.978482 +131.0867 1.203167 +132.0218 0.555084 +133.0659 5.909775 +134.0369 0.184003 +141.0346 16.556236 +143.0502 100 +145.0659 1.034979 +146.0737 0.765096 +155.0505 0.529583 +156.0581 0.994854 +157.0659 5.535308 +158.0736 0.133695 +159.0816 12.247972 +167.0502 2.238071 +169.0661 1.314735 +170.0739 0.257467 +183.0817 1.862451 +193.0655 1.715608 + +# SampleName = Bromuconazole +# InChI = InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +# InChIKey = HJJVPARKXDDIQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044536000075368065 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.9614 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000100001000010011000000001010110010001000000111100100100010101100000001110110011001010011000101000101011011110011111000000000000000000000000000 +63.0228 0.261467 +65.0386 0.213667 +68.0258 0.1158 +70.04 17.188522 +72.9839 0.866518 +74.015 0.208583 +84.984 0.318552 +86.9633 0.55314 +89.0386 4.5198 +92.9335 0.189885 +96.9841 0.31838 +98.9997 4.801051 +100.0075 0.19313 +108.9841 1.669632 +115.0543 0.277033 +118.9493 0.361108 +120.9605 0.140026 +122.9997 21.151952 +124.0076 6.579112 +126.9947 0.313033 +128.0024 0.383663 +128.0622 1.079517 +129.07 2.296757 +132.9607 2.827299 +144.9607 0.800942 +149.0156 0.266045 +150.0229 0.12585 +155.0608 0.292737 +155.9971 0.128966 +158.9764 100 +162.0232 0.890302 +162.9712 0.72429 +164.0384 0.129498 +172.9558 2.97392 +172.967 6.033164 +175.031 0.116851 +182.976 0.140621 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014051999983166752 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0528 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +50.0035 0.283075 +56.9804 0.663921 +57.9757 0.415613 +61.9706 18.571819 +63.0115 0.863908 +63.9625 17.435189 +65.0272 0.288101 +65.9985 0.666825 +68.0142 0.225458 +76.0193 0.109379 +77.9655 100 +78.9733 57.550053 +79.9812 10.118898 +80.9651 0.588158 +81.9757 0.330375 +88.0192 6.696367 +89.0271 5.576367 +90.0349 2.363903 +91.0302 2.667628 +92.0142 0.853006 +92.9981 0.106681 +93.9604 5.109743 +103.0301 0.765575 +105.022 5.191535 +106.006 0.104893 +107.9913 1.122922 +108.985 0.707246 +115.0302 6.87237 +116.0506 3.900143 +119.025 0.238149 +120.0091 0.411929 +120.0329 0.691521 +120.993 0.207997 +123.9959 1.530596 +125.0037 0.885118 +126.0116 0.114243 +130.0661 2.137181 +131.0251 4.475569 +132.0327 0.252557 +140.9987 0.253528 +151.0069 1.949618 +153.9968 0.290297 +178.9921 1.527525 +188.9657 3.186556 +214.9685 0.311755 + +# SampleName = Chlorthal-dimethyl +# InChI = InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 +# InChIKey = NPOJQCVWMSKXDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0046079999833636975 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.9093 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000001001000000010100010001010011000100101101111000000000000000000000000000 +79.0542 0.102449 +98.9843 100 +192.9377 0.125227 +220.896 0.302653 +227.9068 0.433688 +239.9146 0.10632 +240.8778 3.579483 +254.8935 0.110669 +270.8881 0.502248 +271.8956 0.424433 +286.9197 0.76193 +298.8835 40.678316 +330.9096 5.422305 + +# SampleName = Olanzapine +# InChI = InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 +# InChIKey = WXPNDRBBWZMPQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04364000000123269 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1481 +# NumPeaks = 209 +# MolecularFingerPrint = 000000000000000000101000010000000001010000001010010000000000010000000000001111111010110101101001011110001000001100110111110010011000101011000101101111101011010111101000000000000000000000000000 +50.0151 19.809472 +51.023 16.981159 +52.0182 4.473376 +52.0308 0.691378 +53.0022 3.620961 +53.0386 9.515548 +53.9975 0.520564 +54.0339 1.831995 +55.0179 1.306982 +56.0495 3.829376 +57.9872 5.130517 +58.0651 4.636244 +58.995 19.33698 +59.9665 2.153268 +59.9903 0.408171 +61.0073 2.399856 +62.0151 8.53285 +63.0229 37.629616 +64.0182 7.565942 +64.0308 2.279559 +65.0386 64.56799 +66.0464 4.759597 +67.0417 2.016828 +68.0495 1.313121 +68.9793 61.853325 +69.9746 4.396352 +69.9872 3.563108 +70.995 5.761998 +74.0151 24.866988 +75.0229 62.350137 +76.0181 10.767265 +76.0307 21.808551 +77.0021 1.153689 +77.0385 16.945495 +78.0338 5.333224 +78.0464 4.354101 +79.0417 1.402653 +79.0543 0.289062 +80.0494 1.368609 +81.0335 2.842628 +81.9872 6.706288 +82.9949 1.985723 +83.0605 0.300283 +85.0107 0.551818 +85.0761 0.450078 +86.0151 2.3734 +87.0229 9.402099 +88.0182 5.606741 +88.0308 13.024999 +89.0386 92.286276 +90.0339 7.650353 +90.0464 14.84535 +91.0417 4.863969 +91.0542 6.438098 +92.0496 3.580206 +92.9794 10.469496 +93.9746 4.402163 +93.9872 3.067974 +94.0414 0.585304 +94.995 2.640326 +95.0492 23.315754 +95.9902 5.070327 +96.0028 2.800093 +96.0445 2.086037 +97.0106 0.515574 +98.0151 5.076338 +99.0103 3.123946 +99.0229 26.012003 +100.0181 10.111411 +100.0307 14.974679 +101.0261 2.940071 +101.0386 5.947169 +102.0339 14.37045 +102.0464 66.737245 +103.0417 7.025426 +103.0542 1.496203 +104.0496 2.987992 +105.0448 16.017511 +106.9949 1.284286 +108.0029 7.625777 +109.0107 8.921675 +112.0182 1.086797 +113.0386 33.241817 +114.0339 23.033956 +114.0464 9.048827 +115.0417 15.296914 +115.0543 100 +116.0495 18.170527 +116.0622 1.17844 +116.9793 2.335762 +117.0573 6.088599 +117.9871 1.701317 +118.0289 1.062344 +118.0413 2.012958 +118.0526 1.559272 +118.995 2.86855 +119.0492 2.858352 +119.0605 0.597981 +120.0028 3.440885 +120.0207 0.610705 +120.0445 2.378049 +121.0108 2.255565 +122.0059 1.5143 +125.0387 24.832557 +126.0339 9.191706 +126.0464 23.679582 +127.0417 52.833263 +127.0542 7.956141 +128.0369 0.630144 +128.0495 10.391463 +128.062 2.684483 +129.0447 15.39173 +129.0573 1.557596 +130.04 13.643699 +130.0653 1.10715 +131.0605 1.229249 +132.0027 0.332075 +132.0445 1.599507 +132.057 3.957803 +132.998 1.137844 +133.0523 1.239638 +134.0059 1.270345 +134.0185 1.227098 +134.0601 0.624205 +138.0338 4.398166 +139.0418 1.714133 +139.0543 2.489133 +140.0495 66.239699 +141.0448 0.664009 +141.0573 7.728835 +142.0526 8.51028 +142.0652 1.216503 +142.9951 1.824193 +143.0492 5.17771 +143.0605 1.562144 +143.9903 1.103654 +144.003 1.652019 +144.0445 1.660835 +145.0107 27.524575 +145.0646 3.908274 +146.006 7.286288 +146.0184 3.11264 +146.06 2.449458 +150.0465 1.56989 +151.0417 8.396438 +152.0496 13.518213 +153.0448 18.996926 +153.0574 6.75812 +154.04 9.659949 +154.0525 2.183698 +154.0651 5.658494 +155.0604 12.120977 +157.0104 0.452181 +157.0525 1.809822 +158.0186 2.369366 +159.0137 1.409377 +159.0265 0.53192 +159.0554 0.699983 +160.0216 0.292733 +161.0171 0.298273 +164.0493 2.76539 +165.0449 2.820901 +166.0527 2.864937 +166.0653 1.246828 +167.0603 5.359619 +167.0725 0.522817 +168.0683 6.19465 +169.0109 0.351468 +169.0646 0.557699 +169.0759 1.223534 +170.006 33.75429 +170.0601 15.448847 +171.0138 1.381421 +171.0262 0.464285 +171.0553 2.629412 +172.0215 1.490284 +173.0176 0.371051 +177.0449 0.406138 +177.0571 0.478775 +178.0526 2.701255 +178.0649 0.548994 +179.0604 12.462396 +180.0556 5.372618 +180.0681 0.536647 +181.0759 0.45858 +183.0138 2.127106 +184.0217 3.932687 +185.0293 1.855647 +186.0373 1.269211 +187.0318 0.277733 +191.0601 0.638065 +192.0682 3.198491 +193.063 1.017443 +193.0764 1.354343 +194.0714 1.7356 +196.0217 0.638746 +197.017 8.269977 +197.0293 1.278457 +198.0249 0.382115 +198.0368 0.517936 +205.0762 0.552588 +206.0713 2.181312 +207.0797 0.323067 +210.0248 1.311351 +211.0328 3.165681 +218.0716 0.376078 +219.0792 0.472434 +220.0868 0.686638 +223.0329 0.353327 + +# SampleName = Fenamiphos-sulfone +# InChI = InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) +# InChIKey = LVNYJXIBJFXIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006434000056287914 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1029 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100101000110000001000000101001100000001000100100111001000010101100100000101011011010111111011111111111000000000000000000000000000 +58.0651 0.102328 +60.0808 0.23438 +98.0001 0.147096 +108.0565 0.609387 +118.0778 0.125501 +139.0212 0.412119 +140.0471 0.116116 +167.0528 0.120652 +187.0423 1.834369 +188.0472 14.101376 +202.0628 0.434893 +214.063 0.357527 +216.0786 0.764289 +218.9877 3.1532 +229.0855 0.144807 +230.0941 1.038618 +242.0944 0.128729 +247.0192 0.221928 +248.9983 6.055849 +266.0247 100 +267.0084 0.627455 +277.0296 0.562671 +284.0353 0.63865 +294.0559 2.67875 +298.051 0.356715 +308.0716 58.705929 +336.1029 4.474006 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03825199996754236 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0845 +# NumPeaks = 240 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +50.0151 1.149902 +51.0229 0.594794 +53.0022 0.406088 +53.0386 0.127504 +57.0135 2.142404 +59.0291 1.581386 +62.0151 0.286139 +63.0229 2.754286 +64.0181 0.100962 +65.026 0.568302 +65.0386 0.743399 +66.0338 0.289582 +67.0178 0.147141 +67.0417 0.427775 +68.0495 0.131144 +74.015 0.320334 +75.004 0.417082 +75.0229 2.37735 +76.0181 0.458335 +77.0021 4.665206 +77.0385 0.377987 +78.0338 6.288193 +79.0416 1.434444 +79.0542 0.450104 +80.0494 0.140752 +81.0135 0.335037 +83.0291 32.970604 +87.023 0.364561 +89.0385 9.466006 +90.0464 1.706967 +91.0417 0.103622 +91.0542 0.156959 +92.0368 1.002641 +93.0135 2.094095 +93.0448 1.164749 +95.0292 0.779403 +95.0366 0.426833 +95.0491 0.438969 +96.0444 5.510297 +98.0151 3.563889 +99.0229 24.660119 +102.0465 0.164219 +103.0291 0.394678 +103.0541 0.414849 +104.0496 0.10452 +105.0446 0.496641 +106.0652 3.29752 +107.0292 1.392857 +108.0369 0.931813 +109.0448 100 +110.0482 0.11097 +113.0385 2.122181 +114.0275 0.270535 +114.0338 0.774196 +115.0416 0.47362 +115.0543 1.320079 +116.0494 0.40387 +117.0573 0.654728 +119.0292 7.045515 +120.0371 0.25944 +121.0396 0.666151 +123.0231 0.11467 +123.0353 0.871782 +124.0181 0.120299 +125.0199 0.855677 +126.0464 0.334653 +127.0354 0.935977 +127.0541 1.290057 +128.0495 1.370621 +128.062 0.798781 +129.0447 0.387806 +129.0572 0.593169 +130.0652 0.408273 +131.0296 0.400265 +132.0181 0.898844 +132.037 1.330681 +132.0444 0.134364 +133.026 0.513642 +133.0448 1.331945 +134.04 1.032505 +135.0478 1.002728 +136.0318 0.334018 +136.0433 0.39401 +137.0391 2.017797 +138.0276 1.678346 +138.0338 0.496845 +138.0464 0.524894 +139.0354 1.692271 +139.0416 0.587232 +139.0541 0.739458 +140.0495 40.831486 +141.0259 1.41509 +141.0448 0.44423 +141.0573 0.583913 +142.0526 1.594945 +143.0292 0.304964 +144.0182 0.267848 +144.0241 0.150131 +144.0372 0.100289 +145.026 4.073725 +145.0648 1.780417 +146.0402 0.136576 +146.0601 0.825991 +147.0353 10.445738 +148.0183 0.10419 +150.0341 0.142769 +151.0355 0.99957 +151.0413 0.105677 +152.0497 0.410565 +153.0573 2.885074 +154.0651 12.24121 +155.0603 5.942115 +156.0182 0.137098 +156.037 0.292613 +156.0681 0.473323 +157.0449 8.874193 +157.052 0.805602 +158.0338 1.478722 +158.04 10.097661 +159.0417 1.26273 +159.048 3.194125 +159.0551 0.462266 +160.0366 0.301285 +160.0433 0.788968 +162.0277 1.68188 +163.023 0.133851 +163.0355 0.238796 +163.0418 0.465709 +164.0495 11.035977 +165.0385 1.574328 +165.0449 1.905942 +165.0571 0.901827 +166.0462 0.38309 +166.0526 3.842294 +166.0647 0.701234 +167.0604 10.354989 +168.0245 0.130699 +168.0444 0.267081 +168.0683 0.659093 +169.026 0.328964 +169.0324 0.506709 +170.0212 0.9091 +170.0403 0.536822 +170.0601 0.546047 +171.0479 0.615041 +171.0551 0.118034 +172.0306 0.140033 +172.0373 0.255716 +172.0558 0.273738 +174.034 0.468143 +174.0523 0.721694 +175.0353 0.296825 +176.0306 1.152723 +177.0512 0.462408 +179.0604 6.263417 +180.0682 6.454533 +181.076 33.565199 +182.0337 4.163069 +182.0405 1.978347 +182.0598 0.570964 +182.0844 0.532922 +183.0289 0.546623 +183.0479 1.939636 +183.0555 1.256464 +183.0679 0.120508 +184.0558 9.511313 +184.063 0.58118 +185.0442 1.387326 +185.0512 0.665104 +185.0634 0.465281 +185.071 0.836751 +186.0588 20.482217 +187.0355 0.248059 +187.0429 0.578888 +188.0305 0.697655 +188.0432 0.139336 +188.0507 0.801001 +189.0384 8.720854 +190.0333 0.336495 +190.0458 3.226551 +190.053 0.747339 +191.0414 0.810734 +191.0604 2.59095 +192.0445 0.390938 +192.0683 1.547164 +193.0323 0.30093 +194.0407 0.462336 +195.035 0.159021 +195.0481 0.139313 +195.0553 0.69536 +196.0363 0.336925 +197.051 4.14844 +199.0664 0.720774 +200.0442 0.590342 +202.0462 1.628052 +203.0538 1.041979 +204.0492 0.156446 +205.046 0.5739 +206.0334 0.216391 +206.0415 1.039216 +208.0368 3.63002 +208.0633 1.388183 +209.0447 2.727878 +209.0519 1.531489 +209.071 7.347361 +210.0404 1.903555 +210.0589 7.834778 +211.0667 2.251986 +212.0504 0.41454 +213.0377 1.12805 +214.0452 0.640606 +214.0543 0.388532 +215.0416 7.448974 +216.0494 2.195636 +217.0573 15.484773 +221.051 0.322147 +222.0529 0.539816 +227.0617 0.39658 +228.0493 0.954114 +229.0574 1.416332 +230.0644 0.735414 +231.073 0.376521 +233.0527 0.714906 +235.0478 12.487208 +236.0556 14.241024 +237.0394 0.781118 +237.0634 0.286923 +238.0535 0.316996 +239.0615 0.635951 +241.0568 0.40303 +245.0523 0.537192 +248.0553 0.371047 +249.0635 2.83511 +251.0426 0.295032 +253.0582 0.348854 +257.0523 0.666331 +258.0599 0.150519 +263.0426 1.687322 +264.0505 1.892395 +277.0587 0.161879 + +# SampleName = 3,4-Methylenedioxyamphetamine (MDA) +# InChI = InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 +# InChIKey = NGBBVGZWCFBOGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000011000000000001000010011000101110100001011000000000000011000001000101111011111111111000000000000000000000000000 +77.0383 0.188016 +105.0698 3.929187 +133.0646 9.911413 +135.0439 9.826896 +151.0753 0.23223 +163.0751 100 +180.1016 1.955693 + +# SampleName = Molinate +# InChI = InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 +# InChIKey = DEDOPGXGGQYYMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883600001586274 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1104 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000010000000000000000000000000001000001000110100000000000100000100011101001100110000011000000011000000001101001111010110011000000000000000000000000000 +55.0541 2.772679 +56.013 0.258909 +70.0651 1.13181 +81.0699 0.450009 +83.0855 5.934845 +84.0808 0.32218 +89.0054 0.470182 +97.0649 0.102369 +98.0964 5.594852 +126.0913 100 +128.1434 0.165402 +160.1155 1.683271 +188.1103 85.166684 + +# SampleName = Molinate +# InChI = InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 +# InChIKey = DEDOPGXGGQYYMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883600001586274 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1104 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000010000000000000000000000000001000001000110100000000000100000100011101001100110000011000000011000000001101001111010110011000000000000000000000000000 +53.0022 0.16021 +53.0386 1.268654 +55.0542 100 +56.0495 0.667071 +57.0573 0.228037 +58.0287 0.316348 +58.0652 0.372707 +69.0699 1.469341 +70.0651 7.883163 +79.0542 0.620058 +81.0699 6.472514 +82.0651 0.217758 +83.0855 41.936798 +84.0444 0.396615 +84.0807 2.026908 +89.0055 0.791239 +96.0806 0.165514 +97.0649 0.666972 +98.0964 33.341441 +99.1043 0.551673 +100.1121 0.281778 +108.0808 0.658377 +109.0649 0.25752 +126.0914 44.413929 +128.1435 0.352526 +160.0791 0.268713 +160.1155 1.422552 +188.1104 0.9928 + +# SampleName = Fenamiphos-sulfone +# InChI = InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) +# InChIKey = LVNYJXIBJFXIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006434000056287914 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1029 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100101000110000001000000101001100000001000100100111001000010101100100000101011011010111111011111111111000000000000000000000000000 +50.0151 0.219445 +51.0229 0.31061 +53.0022 0.404236 +53.0386 1.278012 +55.0178 0.583478 +58.0652 0.638207 +63.0229 0.466104 +65.0386 15.899513 +66.0464 2.104319 +67.0542 4.185219 +68.0257 0.106769 +77.0385 2.137514 +78.0464 2.119777 +78.9848 6.662211 +79.0542 13.417264 +80.062 11.48185 +81.0336 0.298689 +81.0699 3.264793 +85.0106 0.215323 +89.0386 2.406078 +90.0465 7.214073 +91.0543 66.948643 +92.062 0.226663 +93.0336 1.014323 +93.0574 0.645854 +93.07 0.542294 +94.0414 3.670952 +95.0492 6.286963 +97.0107 0.82537 +98.0002 10.001167 +98.9843 0.103074 +99.0265 0.173872 +103.0543 0.739743 +105.0336 1.053245 +105.0448 2.653456 +105.0699 0.681837 +106.0415 0.887833 +106.0652 2.969802 +107.0492 46.849421 +107.073 3.118653 +108.057 100 +109.0648 32.841492 +111.0263 5.612866 +112.0158 2.904869 +113.0151 0.248087 +115.0543 0.801321 +117.0699 1.468078 +119.0605 8.693093 +120.0571 0.117138 +121.0107 0.42328 +121.0285 0.885888 +121.0396 0.122849 +121.0648 2.001752 +122.0363 0.334687 +122.06 0.191726 +123.0263 0.267559 +123.0441 2.287917 +124.052 0.575277 +125.0057 0.255881 +126.0134 0.101121 +127.0306 0.254029 +133.0203 0.10983 +134.0965 0.261879 +135.0804 0.295855 +137.0057 0.822597 +139.0213 3.194169 +141.0101 0.292711 +143.0258 0.242772 +152.0022 0.23234 +152.0261 1.207571 +153.01 2.821258 +154.0085 0.183561 +159.0205 0.372622 +170.0128 0.879579 +170.0366 2.6985 +171.0205 1.075075 +184.9998 0.480372 +185.0267 0.26885 +186.0077 0.274532 +187.0158 0.451306 +187.0395 0.296169 +188.0472 5.326961 +188.977 0.240571 +197.0365 0.803169 + +# SampleName = Molinate +# InChI = InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 +# InChIKey = DEDOPGXGGQYYMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883600001586274 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1104 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000010000000000000000000000000001000001000110100000000000100000100011101001100110000011000000011000000001101001111010110011000000000000000000000000000 +55.0542 4.068342 +69.0698 0.111948 +70.0651 1.581396 +81.0699 0.755675 +83.0855 9.009546 +84.0807 0.467036 +89.0055 0.537064 +97.0647 0.183572 +98.0964 8.04767 +126.0913 100 +128.1433 0.251542 +160.1154 1.867229 +188.1103 57.000068 + +# SampleName = Oxadiazon +# InChI = InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +# InChIKey = CHNUNORXWHYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023795999936737644 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0767 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001000000011001010010001000010111100000100110010110001011111101100000111010001111010111010101111111111000000000000000000000000000 +50.0152 33.17809 +51.023 4.732022 +52.0182 5.737404 +53.0022 100 +53.9975 2.081641 +55.0179 0.929125 +56.0495 0.520757 +57.0699 0.4248 +59.9761 0.811555 +60.984 17.367806 +61.9792 7.027199 +62.0151 0.555121 +62.9632 68.103743 +64.0182 5.481552 +65.0022 8.61106 +65.026 8.40537 +66.01 4.108742 +66.0338 13.695907 +67.0178 3.522334 +68.0131 10.186441 +68.9971 1.293876 +69.9924 3.787491 +71.9761 0.178664 +72.984 18.770761 +73.9917 0.516125 +74.0963 0.113002 +75.0103 31.197037 +76.0182 61.524225 +77.0022 8.781742 +77.026 1.075603 +78.01 0.674234 +78.0339 2.824044 +79.0178 1.248494 +82.945 1.107081 +83.9762 4.223637 +84.984 82.080087 +85.9792 1.9001 +85.9918 1.300601 +86.9633 31.459562 +87.995 0.215588 +88.0182 0.164971 +88.9789 10.023236 +91.0543 0.202445 +94.0288 10.048708 +95.0128 1.644205 +96.984 0.503416 +101.0027 1.788378 +101.9867 2.643508 +106.945 1.611289 +109.9792 5.208538 +110.9871 0.544484 +111.9949 0.990738 +112.0394 0.533741 +112.9789 3.217567 +115.0543 0.157528 +118.9449 0.213907 +120.9607 0.524584 +127.9897 0.190835 +130.9448 0.105727 + +# SampleName = Oxadiazon +# InChI = InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +# InChIKey = CHNUNORXWHYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023795999936737644 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0767 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001000000011001010010001000010111100000100110010110001011111101100000111010001111010111010101111111111000000000000000000000000000 +53.0021 1.286433 +57.0699 5.338456 +62.9632 0.280217 +69.9923 0.233057 +72.9839 0.847331 +76.0181 0.376038 +81.0698 0.146533 +82.0287 0.140508 +84.0808 0.20935 +84.9838 0.659794 +90.0105 0.378233 +91.0542 0.14418 +94.0286 0.735035 +98.9995 0.171564 +99.9948 0.43612 +101.0027 0.189335 +101.9867 0.153467 +104.0131 0.337857 +109.9791 0.288609 +111.9948 1.098353 +112.0393 0.365091 +112.9789 5.053164 +120.008 0.585418 +120.9607 1.245635 +122.0237 1.326707 +127.9898 2.459771 +128.9976 8.681926 +129.9817 1.285916 +130.0055 1.434624 +139.0057 0.281085 +139.9898 1.324619 +140.9738 11.055783 +145.9559 0.509556 +147.9716 4.283045 +148.003 2.423314 +148.9556 29.174997 +155.0005 0.2538 +155.9847 7.903039 +156.9925 1.224342 +158.0004 0.149064 +163.9665 1.883193 +166.9663 0.229887 +173.9509 12.311614 +174.971 0.171129 +175.9666 2.322486 +176.9505 95.243882 +180.9819 0.13995 +182.9955 0.428794 +183.9797 13.215911 +184.9874 100 +190.9769 0.237801 +191.9614 1.154499 +201.9458 5.308665 +202.9533 0.891443 +202.9773 0.204558 +208.9769 0.352109 +219.9564 7.591667 + +# SampleName = Meclofenamic Acid +# InChI = InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) +# InChIKey = SBDNJUWAMKYJOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001000000000100000100010000100000000011011000010111000100001100101100101111111111000000000000000000000000000 +178.0656 100 + +# SampleName = Oxadiazon +# InChI = InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +# InChIKey = CHNUNORXWHYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023795999936737644 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0767 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001000000011001010010001000010111100000100110010110001011111101100000111010001111010111010101111111111000000000000000000000000000 +50.0151 0.349177 +52.0182 0.24024 +53.0022 5.637671 +55.0542 0.200207 +57.0699 7.428795 +61.9792 0.273256 +62.9632 3.197584 +64.0182 0.533748 +65.026 0.232305 +66.0339 0.429037 +67.0178 0.232838 +67.0542 0.121743 +68.0131 0.363213 +69.9924 2.029956 +72.9839 4.378252 +74.0964 0.106738 +76.0181 2.56926 +77.0021 0.125365 +78.0338 0.998886 +80.0131 0.223512 +81.0699 0.131126 +82.0288 1.037914 +84.0807 0.235575 +84.9839 9.019691 +85.9918 0.294111 +86.9632 0.458127 +87.9947 0.110685 +88.9789 1.006497 +90.0106 1.861666 +91.0543 0.244741 +92.0131 0.453314 +93.021 1.200173 +94.0288 10.068769 +95.0128 0.232719 +98.9996 0.370656 +99.9949 2.378731 +101.0027 3.061354 +101.9867 2.222536 +104.0131 0.800341 +109.9792 3.231795 +111.9949 3.331148 +112.0394 0.684831 +112.9789 39.921286 +113.9741 0.228099 +118.0053 0.274659 +120.008 2.101446 +120.9607 7.244425 +122.0237 9.498989 +127.9898 6.612666 +128.9976 52.125592 +129.9817 11.023454 +130.0055 2.382178 +131.0134 0.218789 +135.9717 0.215708 +138.982 0.122653 +139.0058 0.292437 +139.9899 1.685707 +140.9738 37.261913 +141.9817 0.259232 +144.9923 0.110574 +145.956 3.064124 +146.0004 0.320805 +147.9716 5.10286 +148.003 3.469548 +148.9556 79.1325 +155.0006 0.351027 +155.9847 10.178182 +156.9926 4.676331 +158.0006 0.123572 +160.9875 0.243202 +162.9827 0.108872 +163.9665 4.751378 +166.9665 0.647609 +172.9998 0.107403 +173.9509 20.775849 +175.9666 0.963154 +176.9505 79.85516 +180.9818 0.306141 +182.9955 0.290386 +183.9797 5.68801 +184.0034 0.858028 +184.9875 100 +190.977 0.12738 +191.9614 0.666614 +201.9458 1.932052 +202.9535 1.698266 +208.9766 0.207876 +219.9564 1.026914 + +# SampleName = 3,4-Methylenedioxyamphetamine (MDA) +# InChI = InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 +# InChIKey = NGBBVGZWCFBOGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000011000000000001000010011000101110100001011000000000000011000001000101111011111111111000000000000000000000000000 +51.0228 0.35357 +55.0177 0.780458 +79.0541 1.150933 +91.0541 0.249016 +103.0542 0.639148 +105.0697 48.994675 +107.0489 0.314729 +115.054 0.270511 +121.0282 0.492064 +122.036 0.935147 +133.0646 68.895037 +135.0438 62.259599 +148.0517 0.16539 +151.0752 1.781965 +163.0751 100 +180.1015 0.227053 + +# SampleName = 3,4-Methylenedioxyamphetamine (MDA) +# InChI = InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 +# InChIKey = NGBBVGZWCFBOGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000011000000000001000010011000101110100001011000000000000011000001000101111011111111111000000000000000000000000000 +50.015 0.163472 +51.0228 0.466594 +53.0385 1.361139 +55.0178 4.578181 +65.0384 1.277556 +77.0384 4.450076 +79.0541 28.613242 +81.0335 0.21225 +91.0541 1.010697 +93.0334 1.791644 +95.049 4.56817 +103.0541 17.249483 +105.0697 100 +107.0489 0.410516 +111.0439 0.672817 +115.0541 1.382062 +121.0282 0.906216 +122.036 2.013683 +131.049 0.266451 +133.0646 30.437724 +135.0438 55.076342 +147.044 0.300379 +148.0516 0.855818 +151.0753 0.287613 +163.0751 3.489657 + +# SampleName = Flutriafol +# InChI = InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 +# InChIKey = JWUCHKBSVLQQCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04447600002777108 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1099 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000001010011100101100101011011110011111000000000000000000000000000 +50.0151 0.135248 +70.04 100 +71.0291 0.638535 +75.0228 0.459051 +79.0178 0.189003 +83.0291 0.694409 +89.0386 0.116567 +91.0543 0.290211 +93.0336 0.162787 +95.0291 0.648534 +99.0241 0.144045 +109.0449 20.825328 +113.0397 3.924478 +123.0241 40.438912 +123.0353 11.842832 +124.0324 0.108046 +165.07 0.894696 +175.0545 0.326534 +183.0607 0.260726 +187.0555 0.109182 +193.0649 0.379681 +194.0527 0.991788 +195.0606 0.837252 +203.0603 0.395824 +214.059 1.233409 +215.0669 0.188536 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1197 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +65.9986 35.769244 +153.046 17.845746 +208.0512 9.934602 +222.0672 100 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1343 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +53.0022 0.335288 +56.0495 0.152169 +58.0651 2.820347 +67.0542 0.420944 +69.0699 49.03418 +70.0651 0.77418 +71.073 0.473463 +71.0855 1.67081 +84.0808 0.808818 +86.0964 67.610526 +97.0648 5.617295 +101.0384 0.159303 +114.0915 0.806645 +116.0492 0.123696 +142.0653 0.265248 +153.0443 0.240119 +154.0526 0.356741 +155.0603 4.868268 +160.0757 0.445026 +171.0555 0.133056 +174.055 0.115001 +181.0396 5.406565 +182.0965 0.486198 +183.0555 1.141337 +183.0918 0.743457 +184.0392 0.288719 +186.0553 0.356774 +197.071 15.016181 +198.0663 56.675578 +199.0502 100 +201.0659 0.386853 +206.0966 0.165583 +211.0503 1.626407 +216.0771 0.817637 +221.1075 0.123092 +223.0738 0.805492 +223.123 9.477467 +224.0819 25.225093 +225.1022 12.107981 +226.0862 0.536456 +226.0973 2.820658 +227.0816 1.164221 +228.0768 0.458245 +240.1009 0.126192 +240.1495 0.292926 +241.0846 1.386915 +242.0927 0.344842 +249.1023 19.792195 +251.069 3.966267 +252.0768 88.71313 +266.1288 45.716592 +267.1128 98.947826 +268.1443 0.11585 +269.0795 4.166995 +270.0873 37.307706 +282.0869 0.323266 +284.1393 8.878813 +294.1236 4.285737 +312.1342 25.478044 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0703 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +55.0542 0.103238 +83.0855 0.547367 +87.0442 0.124911 +101.0598 0.120596 +107.0855 0.290043 +111.0805 0.625706 +115.0543 0.225805 +127.0539 0.824114 +128.0615 0.172053 +129.0699 8.665457 +135.0805 0.255129 +139.0754 0.505546 +143.0707 0.115466 +144.0568 0.107812 +145.0649 0.423982 +155.0605 0.683682 +157.0648 100 +175.0754 0.963993 +185.0598 1.437266 +203.0704 3.643379 + +# SampleName = 3,4-Methylenedioxyamphetamine (MDA) +# InChI = InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 +# InChIKey = NGBBVGZWCFBOGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000011000000000001000010011000101110100001011000000000000011000001000101111011111111111000000000000000000000000000 +50.0151 39.044572 +51.0229 100 +53.0022 3.709628 +53.0385 23.364932 +53.9973 0.560752 +55.0178 2.50933 +62.015 1.0843 +63.0228 6.75913 +64.0307 1.207443 +65.0021 3.431599 +65.0385 25.642863 +66.0463 1.939556 +67.0542 0.546273 +67.9892 0.124436 +68.9969 0.210309 +75.0228 1.603438 +77.0384 55.721918 +78.0463 2.762055 +79.0541 16.108399 +81.0334 2.184381 +89.0385 14.094096 +90.0464 0.527316 +91.0542 5.116834 +94.0412 0.812723 +95.049 62.111867 +102.0463 1.880785 +103.0541 8.361746 +104.0617 0.194965 +105.0446 42.634513 +106.0416 0.136723 +115.0541 0.554999 +118.0411 0.182967 +121.0282 3.009609 +135.0436 0.265357 +147.0438 1.463867 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +142.0425 0.108212 +143.0502 100 +144.0536 1.537137 +157.0659 4.338705 +201.0557 2.657455 + +# SampleName = 8-Hydroxy Mirtazapine +# InChI = InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 +# InChIKey = DAWYIZBOUQIVNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011771999993470672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1601 +# NumPeaks = 133 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000101010010110001000001110110101110011111000001011100111101101011011110111111000000000000000000000000000 +53.0386 1.201065 +55.0177 0.157932 +56.0494 0.65197 +57.0572 0.333856 +58.0651 5.034649 +68.013 3.537211 +70.065 3.91647 +72.0807 29.482338 +78.0337 0.298679 +79.0542 0.149627 +80.0494 1.680603 +82.0286 0.19528 +82.0525 0.217795 +82.065 0.157921 +85.0759 0.239107 +91.0541 2.354092 +94.065 0.431105 +96.0443 0.153776 +98.0837 0.272823 +103.0541 0.748971 +104.0494 0.231495 +105.0446 1.464385 +105.0698 1.834592 +108.0443 1.391533 +109.0396 0.454705 +110.0473 0.61929 +111.0552 0.209776 +112.0392 0.458725 +115.0541 5.004167 +116.0494 2.395931 +116.062 0.239742 +117.0573 0.306322 +117.0697 1.317856 +118.0651 0.17938 +119.0602 0.270066 +121.0759 0.235326 +122.06 0.24637 +123.0551 0.784155 +124.063 0.134126 +126.0549 8.502777 +128.0619 0.45024 +129.0697 1.528383 +130.065 0.999768 +131.0601 0.16349 +131.0728 1.822909 +132.0443 0.17422 +132.0806 0.4429 +133.0394 0.349767 +133.0885 0.507356 +134.0473 0.322947 +134.0599 0.187961 +135.0551 0.465662 +137.0709 0.27118 +139.054 0.721373 +141.0698 1.42303 +142.065 0.4584 +143.0728 0.382249 +143.0853 0.178134 +144.0806 2.4396 +145.0885 0.242477 +146.0963 0.431414 +147.0551 1.421632 +148.063 0.169627 +149.0709 1.17644 +151.05 0.942525 +152.062 0.168151 +153.0697 0.637575 +154.065 0.422742 +155.0603 0.130216 +155.0727 0.281171 +156.0807 1.928925 +157.0886 0.136551 +158.0964 0.551756 +166.065 20.347451 +167.0728 3.163 +168.0686 0.329561 +168.0806 1.077258 +169.0645 0.232945 +169.0759 1.723204 +170.0962 0.896386 +178.065 0.238037 +179.0851 0.128463 +180.0805 0.90871 +181.0648 0.1067 +181.0758 1.155158 +181.0883 0.192491 +182.0602 0.32413 +182.0837 3.544204 +183.0678 2.591812 +183.0915 3.213029 +184.0756 1.754482 +191.0724 0.264031 +192.0675 0.306272 +193.0758 0.962775 +194.0602 0.580545 +194.0837 2.122887 +195.0677 2.460404 +195.0915 0.494632 +196.0756 4.123961 +197.0708 0.43963 +197.083 0.344605 +197.1073 0.307989 +198.0913 1.77815 +204.0805 0.13516 +206.0839 0.132552 +207.0915 0.403472 +208.0757 0.9161 +208.0993 0.212778 +209.0708 0.542099 +209.0834 0.241524 +210.0787 28.104515 +211.0864 100 +219.0916 0.204687 +221.0709 0.739541 +221.1068 0.191147 +222.0785 1.023903 +222.0908 0.223387 +223.0865 2.943308 +224.0941 0.765437 +225.102 7.426701 +233.0832 0.321722 +234.0788 0.186794 +234.0912 0.219316 +235.0864 4.422629 +236.0943 1.041523 +237.1021 0.724823 +239.1177 1.044226 +249.1019 0.897071 +250.0975 0.557726 +250.1092 0.105621 +251.1177 1.282897 +253.1334 0.153258 +280.1441 0.459124 + +# SampleName = 8-Hydroxy Mirtazapine +# InChI = InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 +# InChIKey = DAWYIZBOUQIVNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011771999993470672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1601 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000101010010110001000001110110101110011111000001011100111101101011011110111111000000000000000000000000000 +58.065 0.159125 +70.065 0.422998 +72.0807 30.230028 +210.0786 0.105317 +211.0864 25.196826 +225.102 4.752598 +239.1177 2.074108 +251.1177 1.926006 +253.1333 0.117846 +280.1443 1.7991 +282.1597 100 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0703 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +50.0151 2.037983 +51.0229 1.704471 +53.0386 11.437259 +55.0179 1.482071 +55.0543 7.661386 +59.0491 0.553686 +63.0228 0.505274 +65.0386 1.262914 +67.0542 1.010514 +68.9971 0.134117 +69.0699 0.930629 +73.0648 0.149178 +74.015 0.358463 +75.0229 5.275548 +77.0385 10.253633 +78.0464 1.486138 +79.0542 1.242084 +81.0335 1.634458 +81.0699 0.289976 +83.0491 0.119441 +87.023 0.293009 +89.0386 1.391578 +91.0543 5.925442 +93.0699 0.153878 +94.0413 0.756921 +95.0492 50.697963 +97.0077 0.40584 +99.023 0.177408 +101.0386 3.431823 +102.0464 2.349403 +103.0543 10.571032 +105.0448 32.535997 +106.0418 0.305125 +109.0648 0.116022 +113.0383 0.107167 +115.0543 32.176183 +116.0576 0.684471 +116.062 4.381898 +117.0699 3.167026 +119.0492 5.184003 +121.0647 0.299462 +125.0385 0.795688 +126.0465 41.535079 +127.0543 87.191414 +128.0621 84.726972 +129.0447 13.560545 +129.0698 3.808486 +131.0492 1.387756 +132.057 0.105782 +141.0701 0.958175 +142.0776 0.101065 +143.0493 0.166274 +144.057 3.048567 +145.0649 47.211803 +153.045 0.235077 +155.0604 100 +156.0574 0.741684 +159.0804 0.463965 +161.0599 0.176251 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0703 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +51.0229 0.268272 +53.0386 0.242302 +55.0179 0.613099 +55.0543 5.417728 +57.0335 0.132487 +57.0699 0.134598 +59.0492 0.233983 +67.0542 0.399675 +69.0699 1.686388 +73.0648 0.158042 +77.0385 0.193303 +79.0542 0.84105 +81.0699 0.501307 +83.0491 0.301438 +83.0855 2.027422 +91.0542 0.812562 +93.0699 0.501817 +95.0492 0.741498 +95.0856 0.174983 +97.0649 0.118382 +102.0461 0.122709 +103.0543 9.457574 +105.0447 0.265188 +105.0699 0.931032 +107.0855 0.137778 +111.0805 0.200866 +115.0543 3.704956 +116.0576 0.166146 +116.0621 0.648631 +117.0699 2.153701 +119.0856 0.334898 +121.0648 0.345863 +126.0464 0.555438 +127.0543 19.759218 +128.0621 34.283429 +129.0699 49.365158 +131.0492 0.872383 +131.0855 0.186243 +142.0779 0.254949 +143.0858 0.172306 +144.0571 3.44227 +145.0649 47.664124 +146.0727 0.451694 +155.0604 100 +156.0574 0.839751 +157.0648 5.348042 +159.0806 0.308785 + +# SampleName = Nortriptyline +# InChI = InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 +# InChIKey = PHVGLTMQBUFIQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1747 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000000100000100010000001000001110011000001100110100010010000000000001000001101101101011010111101000000000000000000000000000 +50.015 0.488048 +53.0386 1.758168 +54.0338 0.102756 +55.0542 0.509942 +56.0495 0.509911 +63.0227 0.46546 +65.0386 8.728087 +67.0542 0.131494 +70.0651 12.105683 +77.0385 4.273037 +79.0542 15.193012 +81.0335 0.112499 +91.0542 100 +95.0491 4.920543 +103.0542 13.868871 +104.062 0.108758 +105.0447 3.612699 +105.0699 32.576188 +115.0542 39.077989 +116.062 1.223633 +117.0698 31.735575 +127.0542 1.670283 +128.062 13.221281 +129.0698 12.366139 +131.0855 0.390916 +139.054 0.248259 +140.062 0.111168 +141.0698 6.861566 +142.0776 0.666185 +143.073 0.285518 +144.0809 0.409834 +145.0647 2.192575 +152.062 2.304242 +153.0699 6.743171 +154.0777 3.137268 +155.0603 6.411767 +155.0855 3.021419 +158.0962 0.342169 +165.0699 9.020313 +166.0774 0.24502 +167.0856 0.28599 +176.0617 0.445825 +177.07 0.762463 +178.0777 35.261067 +179.0855 5.720425 +189.0698 14.545751 +190.0777 16.175163 +191.0855 31.982089 +192.0932 3.465448 +193.1012 0.7585 +201.0694 0.101347 +202.0777 22.400152 +203.0855 45.180775 +204.0934 10.72399 +205.1012 3.120148 +215.0856 6.020416 +216.0934 2.829742 +217.1012 18.604836 +218.109 3.418536 +229.1015 0.104436 +231.1168 0.314903 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04919200000585988 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0167 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +90.0338 0.611863 +98.9995 0.590191 +126.0105 0.772757 +154.0166 100 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0557 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +143.0502 100 +144.0536 1.465728 +157.0659 2.296307 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +115.0554 0.291176 +143.0502 100 +144.0535 1.353358 +157.0659 1.298131 + +# SampleName = Malaoxon +# InChI = InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 +# InChIKey = WSORODGWGUUOBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013421999994989164 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0662 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000100000000000001000000100001000000001000101100101000000001101011101000101011000010110001110101100010000000000000000000000000000 +53.0022 2.427811 +55.0179 0.831958 +62.0184 0.202364 +64.9787 0.18454 +68.9793 0.300492 +71.0127 21.355822 +73.0283 0.172347 +78.9943 2.208527 +99.0076 100 +102.9849 0.303521 +110.9664 1.086023 +113.0233 1.037989 +117.0182 2.264304 +124.9821 3.101807 +127.0155 4.413557 +128.977 5.015665 +142.9927 5.525661 + +# SampleName = Malaoxon +# InChI = InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 +# InChIKey = WSORODGWGUUOBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013421999994989164 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0662 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000100000000000001000000100001000000001000101100101000000001101011101000101011000010110001110101100010000000000000000000000000000 +99.0076 15.138688 +113.0234 0.117501 +127.0389 100 +142.9927 13.83833 +145.0495 0.299533 +171.0239 1.337005 +173.0809 7.62542 +269.0243 5.067607 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008487999991757533 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.123 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +50.0151 0.267508 +51.023 0.819695 +52.0182 1.314368 +53.0022 7.865346 +53.0386 1.185256 +54.0338 100 +55.0291 13.064608 +56.0495 0.365772 +57.0447 51.107003 +58.9823 0.467196 +58.995 1.966083 +59.9902 2.49199 +60.0028 0.843537 +61.0106 57.942974 +66.0338 1.150214 +67.0416 0.383294 +68.0243 25.585859 +68.0494 22.911407 +69.0447 0.913472 +74.0058 21.720707 +76.0214 0.22721 +78.0086 0.508403 +81.0447 1.777295 +82.0399 35.000638 +83.0604 0.286279 +84.9855 0.282491 +86.006 0.251253 +94.0524 0.220225 +95.0603 98.139673 +103.0324 0.367012 +117.0481 4.573933 + +# SampleName = Malaoxon +# InChI = InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 +# InChIKey = WSORODGWGUUOBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013421999994989164 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0662 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000100000000000001000000100001000000001000101100101000000001101011101000101011000010110001110101100010000000000000000000000000000 +53.0022 6.644723 +55.0178 1.259564 +58.995 0.212607 +62.0185 0.505482 +64.9787 0.633382 +68.9793 0.402967 +71.0127 50.492138 +73.0284 0.179216 +78.9943 6.700294 +93.0099 0.147496 +97.005 0.239132 +99.0076 100 +102.9849 0.575673 +110.9664 1.156747 +113.0233 1.009686 +117.0182 1.622023 +124.9821 2.834262 +127.0155 5.829424 +128.977 6.420301 +142.9927 5.684016 + +# SampleName = PCP +# InChI = InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H +# InChIKey = IZUPBVBPLAPZRR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.027052000007188326 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.8397 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +262.8397 100 + +# SampleName = Rifaximin +# InChI = InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) +# InChIKey = NZCRJKRKKOLAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01654800007599988 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.3451 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010010001000000011000001000111110010100010011011111010001000010110001011111011100010001110111111110111010101111111111000000000000000000000000000 +55.0189 6.792654 +59.0138 100 +63.0239 2.816557 +64.0067 45.192985 +65.0032 2.928878 +65.0145 16.376843 +65.0397 4.048383 +65.9985 92.344363 +71.0138 13.699854 +74.0037 7.30885 +89.0144 4.217977 +90.0348 6.812301 +93.0345 3.965903 +104.0506 13.412378 +105.0455 3.057139 +108.0453 20.096048 +114.0349 14.456261 +115.0299 3.560175 +128.0504 6.075355 +129.0458 5.847933 +139.0302 6.925178 +140.0507 4.475983 +141.0456 16.715475 +144.0457 6.348188 +155.0379 4.308983 +155.0615 13.239633 +156.0457 5.370475 +156.0566 17.301177 +168.0456 5.895011 +169.0404 13.450931 +170.0244 3.851173 +180.0565 13.292087 +183.0322 6.906644 +191.0617 3.518286 +193.0405 5.87592 +196.0399 6.973925 +200.0355 4.877448 +205.0766 14.028848 +207.0563 5.393273 +209.0349 6.488683 +216.0573 5.559345 +218.0723 6.545399 +219.0559 4.685056 +219.0802 4.449107 +220.0641 4.94269 +220.0876 4.675418 +229.0644 4.109548 +230.0719 4.539372 +231.0553 4.194809 +231.0799 3.884721 +232.0636 5.024058 +232.088 5.632372 +233.0712 11.663615 +237.0294 3.091243 +246.0669 5.828656 +246.0793 5.823837 +247.0873 13.197374 +249.0669 3.524774 +251.0458 4.495629 +257.072 11.503659 +258.067 7.014331 +259.0749 5.158992 +261.0907 3.594279 +272.084 4.839451 +275.0828 3.922717 +287.0698 3.831711 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0557 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +65.0397 6.549779 +89.0397 0.338654 +113.0398 1.322246 +114.0475 0.255775 +115.0554 100 +116.0588 1.364797 +117.0348 0.745221 +125.0395 0.99544 +143.0503 5.102173 + +# SampleName = 7-amino-flunitrazepam +# InChI = InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3 +# InChIKey = LTCDLGUFORGHGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03371200000401586 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1194 +# NumPeaks = 233 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000000000010000000000001001110001101000011010000110001010011100011011110010100001111011000111100101101111010111111000000000000000000000000000 +50.0149 0.45192 +51.0228 0.48162 +53.0385 4.522333 +54.0337 1.428481 +56.0495 0.269254 +57.0136 0.210159 +58.0286 3.336903 +63.0228 1.283954 +65.0384 8.109685 +66.0336 0.331489 +66.0462 1.783872 +67.0415 1.307958 +67.0541 3.062418 +68.0493 2.915089 +75.0228 1.899716 +77.0384 7.71763 +78.0337 1.34671 +78.0463 3.484221 +79.0541 24.577606 +80.0493 10.698285 +81.0334 0.839905 +81.0446 1.184781 +81.0572 0.7379 +81.0697 3.115517 +82.0524 0.396974 +82.065 0.942957 +83.029 1.879589 +89.0383 3.969421 +90.0337 2.923072 +90.0463 2.779379 +91.0415 0.897451 +91.0541 15.108734 +92.0493 11.477557 +93.0572 84.024517 +94.065 41.904995 +95.049 11.456947 +95.0602 3.185265 +95.0728 2.073628 +96.0442 1.909473 +96.068 5.184944 +97.0446 0.903172 +102.0337 2.366568 +103.0415 0.864124 +103.054 0.284799 +104.0493 72.260189 +105.0446 12.616033 +105.0571 11.561309 +106.0649 63.832403 +107.0603 3.342337 +107.0728 54.219107 +108.0806 36.213499 +109.0446 19.063446 +109.0647 1.072659 +110.0598 1.595029 +113.0394 0.949386 +114.0336 0.383657 +115.0416 0.237298 +115.0542 1.333749 +116.0493 7.359548 +117.0446 4.861794 +117.0571 10.24455 +118.0525 2.874353 +118.0649 9.139205 +119.0602 33.357732 +119.0726 2.712568 +120.0442 3.357278 +120.068 32.455234 +121.0445 0.328363 +121.0758 6.565563 +122.0398 14.022383 +123.0239 6.627793 +123.0351 3.837681 +124.0556 0.406969 +129.0444 1.640529 +129.0696 0.257496 +130.0398 9.818517 +131.0602 30.232735 +132.0442 2.914768 +132.0555 1.79801 +132.068 23.34058 +133.0445 2.950558 +133.0522 0.863802 +133.0758 13.319328 +134.0399 6.790148 +134.0598 5.288898 +134.0835 3.342078 +135.0914 100 +136.0555 2.985294 +137.0472 0.238933 +139.054 2.176349 +140.0491 1.862372 +142.0525 0.45534 +142.0649 0.403115 +143.0481 0.308229 +143.0602 1.79265 +144.0554 22.865381 +145.0635 2.39905 +145.0758 1.714056 +146.0598 1.748775 +146.071 19.986745 +146.0837 1.308589 +147.055 1.545052 +147.0604 0.671239 +147.0676 0.903128 +147.0786 2.59841 +148.0629 13.232963 +149.0708 2.302251 +151.0537 1.528787 +152.0618 7.935177 +153.0696 8.946189 +154.0649 1.903278 +155.0601 0.776908 +157.0447 0.266168 +158.0711 4.102565 +159.0604 1.174024 +160.0866 4.433935 +161.0633 7.748736 +161.0707 3.052696 +161.0943 2.745492 +162.0714 0.477679 +163.054 1.377987 +163.0861 0.324176 +164.0496 0.443797 +164.0617 0.80192 +165.0571 0.263202 +165.0697 4.330914 +166.0649 6.503233 +167.0727 9.109365 +168.0568 0.315017 +168.0806 4.604013 +169.0647 2.419592 +170.0523 4.162414 +171.06 4.449382 +172.0555 1.267428 +173.0634 0.87085 +173.0758 0.405971 +174.0712 7.354197 +176.0497 0.215366 +177.0568 2.356178 +178.0649 7.364196 +179.061 1.562607 +179.0727 8.986999 +180.0805 27.399464 +181.0883 19.377327 +182.0523 1.454179 +182.0597 0.360307 +182.0962 0.399524 +183.0602 41.297035 +184.0553 0.457813 +184.068 1.22519 +185.0633 7.189298 +186.0471 0.325391 +186.0709 1.970104 +187.0548 0.344466 +187.0793 1.954287 +188.0868 2.391564 +189.0571 0.269662 +190.0648 10.789519 +191.06 0.463148 +191.0725 3.97755 +192.0679 4.442166 +192.0804 2.026096 +193.0758 6.878716 +193.0884 0.595995 +194.0601 0.451107 +194.0836 6.987266 +195.0914 10.546472 +196.0556 1.249632 +196.0756 1.051848 +197.0502 0.336293 +197.0631 1.748576 +198.071 29.666637 +199.0664 1.061345 +199.0789 3.357714 +200.0743 1.234023 +200.0867 5.27618 +201.0574 0.381835 +201.0822 0.321776 +202.0652 0.785806 +203.0601 1.444511 +204.0552 0.39758 +204.0679 1.151976 +205.0758 18.873114 +206.0836 21.516323 +207.0914 9.203183 +208.0555 4.682381 +208.0992 5.467218 +209.0633 21.368805 +209.107 2.217366 +210.0711 12.98071 +211.0789 39.360388 +212.0741 5.606163 +212.0866 1.942039 +213.0819 10.318202 +214.0662 0.862572 +214.0894 0.346225 +215.0978 2.921079 +216.0682 0.234083 +217.0762 0.255315 +218.0722 0.413087 +218.0838 2.096082 +219.0789 1.726243 +219.0915 5.012605 +220.0866 27.466581 +221.0717 1.386524 +221.0945 4.118367 +222.0706 1.625376 +222.1024 1.022239 +223.0663 9.611705 +224.074 7.921663 +225.0819 20.483122 +226.0897 62.218167 +227.0854 1.19428 +227.0976 6.492517 +228.0813 1.403338 +229.1136 0.3681 +234.1021 2.411378 +235.1102 0.266208 +236.1179 0.749024 +237.0819 2.056847 +238.0772 12.985979 +239.0611 0.456069 +239.0849 1.491274 +239.0977 2.220255 +240.0928 82.98278 +241.1005 3.908317 +248.0818 0.331474 +249.09 0.693352 +253.0642 0.28229 +254.0852 0.250128 +254.1084 2.233304 +255.1163 0.963266 +268.0872 1.271422 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.001192000013361394 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0021 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +50.0036 100 +61.0084 44.568156 +66.0097 3.762509 +87.0113 14.270968 +88.0192 35.981823 + +# SampleName = Quinmerac +# InChI = InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +# InChIKey = ALZOLUNSQWINIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03217599999061349 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0316 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000110010101010000100000000101011000000010010100001100001000101101111111000000000000000000000000000 +140.0495 4.783259 +141.0573 9.610869 +149.0153 6.105183 +158.0602 0.224541 +168.0556 0.108177 +176.0262 16.232644 +194.0368 9.446052 +204.0211 100 +222.0317 9.739867 + +# SampleName = 3,4-Methylenedioxyamphetamine (MDA) +# InChI = InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 +# InChIKey = NGBBVGZWCFBOGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000011000000000001000010011000101110100001011000000000000011000001000101111011111111111000000000000000000000000000 +50.015 0.793519 +51.0227 1.067023 +53.0385 5.492891 +55.0178 6.744127 +65.0385 5.44777 +67.0541 0.235039 +77.0384 18.928697 +78.0462 0.109873 +79.0541 67.488479 +81.0333 0.766591 +91.0541 1.867673 +93.0334 3.196258 +94.0411 0.122173 +95.049 17.640999 +102.0462 0.104635 +103.0541 40.92284 +104.0618 0.404406 +105.0334 5.443432 +105.0446 11.357946 +105.0697 100 +107.0488 0.583809 +111.0439 1.359855 +115.0541 2.16572 +121.0282 2.302433 +122.0361 2.36241 +131.049 0.343716 +133.0646 14.208063 +135.0438 53.348262 +147.0439 1.632287 +148.0516 1.619058 +163.0752 0.651635 + +# SampleName = 3,4-Methylenedioxyamphetamine (MDA) +# InChI = InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 +# InChIKey = NGBBVGZWCFBOGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000011000000000001000010011000101110100001011000000000000011000001000101111011111111111000000000000000000000000000 +105.0698 2.358078 +133.0646 7.091679 +135.0439 6.94516 +151.0754 0.170831 +163.0751 100 +180.1017 2.808882 + +# SampleName = Ronidazole +# InChI = InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) +# InChIKey = PQFRTXSWDXZRRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030735999985154194 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0618 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000010000100000000000010000001010000110001011110010100001001111100001000100111100011011111101000110101111110101010101101011111111011000000000000000000000000000 +53.026 0.187952 +54.0338 0.151159 +55.0417 2.533202 +82.0525 0.122519 +110.0476 1.037772 +140.0455 100 +201.062 6.882929 + +# SampleName = Rifaximin +# InChI = InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) +# InChIKey = NZCRJKRKKOLAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01654800007599988 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.3451 +# NumPeaks = 151 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010010001000000011000001000111110010100010011011111010001000010110001011111011100010001110111111110111010101111111111000000000000000000000000000 +55.0189 4.492474 +57.0345 2.213447 +59.0138 100 +64.0067 2.494743 +65.0144 1.114029 +65.0397 1.83072 +65.9986 16.800368 +68.9982 1.850089 +71.0139 18.467985 +81.0345 1.696613 +83.0503 8.2127 +85.0295 1.850825 +104.0505 2.510827 +105.0707 1.672091 +106.0423 1.420074 +107.0502 7.535765 +107.0614 1.698426 +108.0455 17.723487 +121.0533 5.210298 +121.0658 12.874904 +123.0813 1.345715 +131.0617 1.867249 +136.0766 2.214862 +155.0378 5.228987 +156.0566 19.801977 +157.0406 1.471667 +168.0457 1.402744 +169.0408 2.144128 +184.0402 1.503551 +196.0406 4.286783 +197.0355 1.066061 +200.0354 1.501059 +205.0769 2.344099 +217.0774 1.474668 +218.072 1.073819 +220.0647 1.069459 +220.0884 1.930791 +221.0717 1.403934 +222.0445 1.352058 +222.0676 1.103552 +223.0521 1.497661 +224.0351 2.272798 +226.0509 1.842274 +231.0927 1.935945 +232.0877 6.21276 +233.0724 8.019015 +234.08 6.013355 +235.0507 1.632505 +235.0749 6.843879 +235.0876 12.717747 +237.0308 1.173777 +239.0463 2.262434 +241.0615 9.651237 +244.0878 2.124816 +245.0603 1.271412 +245.072 4.071351 +246.0673 2.12357 +246.0799 6.990219 +247.0755 2.174483 +247.0877 12.032147 +248.0588 2.211011 +248.0831 9.058119 +249.0675 7.214429 +249.0908 10.249848 +249.1027 1.757041 +250.0989 11.92092 +251.0465 3.866736 +256.0884 1.178477 +258.0671 1.439839 +258.1032 9.094024 +259.0747 7.445209 +259.0876 12.424558 +260.0829 14.644007 +260.095 2.335434 +261.0669 7.389878 +261.0906 6.866306 +261.1031 2.266852 +262.062 1.87563 +262.0747 14.469747 +262.0985 20.27407 +263.0707 11.851374 +263.0811 10.878332 +265.0615 3.999144 +267.0407 1.308054 +271.0746 1.589464 +271.0876 2.186999 +272.083 8.677035 +273.0674 4.27506 +273.0908 5.459654 +274.0747 1.729914 +274.0991 5.478909 +275.0827 17.327055 +276.0775 16.126888 +276.0906 7.171331 +276.1134 2.059405 +277.0853 20.457391 +277.0985 7.802054 +278.0694 1.566924 +278.0934 14.946711 +279.0774 13.435911 +285.0905 6.372919 +286.0754 2.439582 +286.0986 24.903313 +287.0691 6.829154 +287.0828 10.498977 +288.0778 15.978169 +288.0916 2.242896 +288.1145 4.143048 +289.0617 4.684517 +289.0854 12.819687 +289.0987 2.02735 +290.0698 1.400196 +290.0933 14.691069 +291.0772 5.061863 +292.1078 1.178421 +293.0566 1.625652 +294.0884 1.859037 +298.099 2.123117 +299.0826 4.305415 +300.0767 8.198768 +301.0843 1.761798 +301.0994 2.400109 +302.0936 15.578623 +303.0779 10.24713 +303.1017 1.924618 +304.0719 10.165691 +304.1091 15.307804 +305.0942 7.980618 +306.0882 30.673429 +313.085 5.250281 +314.0936 12.211617 +315.079 12.350538 +316.0718 14.85064 +317.0791 2.017609 +318.0648 1.5838 +319.0731 2.499387 +330.0884 88.915494 +331.0719 14.465273 +332.1039 7.013042 +333.0884 1.997052 +334.0837 4.734977 +342.0889 2.474525 +343.073 4.808204 +343.096 6.285364 +344.0668 1.588161 +344.103 3.661044 +345.0891 15.702706 +358.0832 10.968692 +359.092 8.505436 +360.0994 11.911519 +382.12 1.569132 + +# SampleName = Quinmerac +# InChI = InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +# InChIKey = ALZOLUNSQWINIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03217599999061349 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0316 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000110010101010000100000000101011000000010010100001100001000101101111111000000000000000000000000000 +50.0151 1.311825 +51.023 0.38888 +53.0022 0.865457 +53.9975 0.151574 +54.0464 0.146162 +61.0073 4.851073 +62.0151 20.66057 +63.0229 45.605521 +64.0182 3.063905 +64.0307 3.061129 +65.0386 6.752476 +66.0464 0.967479 +67.9893 0.102561 +72.9839 11.265837 +74.0151 11.294035 +75.0229 3.790886 +76.0181 0.47722 +76.0307 4.165577 +77.0385 0.435196 +78.0464 0.505455 +79.0179 0.573373 +81.0335 0.438 +85.0072 0.871199 +86.0151 8.26394 +87.023 23.602543 +88.0182 8.922649 +88.0307 51.860783 +89.0386 9.66882 +90.0339 3.426964 +90.0464 5.1765 +91.0416 0.107624 +92.0256 0.582401 +94.0413 0.117447 +95.0492 0.48281 +96.984 3.480145 +97.9793 0.707394 +98.0151 1.277655 +98.9996 3.749446 +99.0102 0.890171 +99.0229 1.515363 +100.0181 1.253016 +100.0308 0.13731 +102.0464 2.21292 +105.0448 0.377101 +107.9761 0.379216 +108.9839 0.108605 +111.0103 0.436443 +112.0182 0.825375 +112.0307 0.555813 +113.0386 100 +114.0339 14.90267 +114.0464 24.023748 +115.0416 1.796625 +115.0542 1.989864 +117.0335 0.611497 +118.0413 3.809592 +120.0206 4.325212 +120.9839 0.151986 +122.9996 5.50339 +123.9948 0.486853 +131.0491 0.449177 +132.057 9.539213 +138.0338 0.662656 +139.0416 0.403526 +140.0495 49.160271 +141.0573 1.082872 +146.036 0.121686 +146.9994 0.135034 +149.0154 3.003549 +157.052 0.353378 +161.003 0.117202 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.039512000029162664 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1084 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +55.0301 3.952834 +66.0095 0.174868 +97.0519 100 +123.0677 3.158889 +157.0553 1.974636 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +93.0346 100 +137.0245 46.291443 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +65.0397 84.181401 +67.019 2.720578 +75.0241 10.410767 +93.0346 100 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +65.0397 100 +67.0189 4.455391 +75.0241 11.6991 +93.0346 51.552398 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008487999991757533 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.123 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +52.018 0.106717 +53.0022 0.177893 +54.0338 12.47766 +55.029 0.385933 +57.0447 11.374587 +61.0106 13.276566 +66.0338 0.151783 +68.0243 2.674236 +68.0494 2.601342 +69.0446 0.23365 +74.0058 0.804521 +76.0214 0.221668 +82.0399 14.048457 +83.0603 0.423582 +86.0058 0.315696 +95.0603 100 +99.0664 7.848892 +103.0323 0.819232 +117.048 16.198731 +128.0275 0.728754 +132.0588 0.106005 +159.0697 0.167508 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008487999991757533 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.123 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +50.0151 0.458755 +51.0228 2.269896 +52.0182 4.835529 +53.0022 17.267619 +54.0338 100 +55.029 20.58675 +57.0447 60.562329 +58.9824 5.557077 +58.995 3.410427 +59.9902 4.972197 +60.0027 1.027864 +61.0106 56.086477 +66.0337 2.196559 +67.0415 0.553843 +68.0243 42.766074 +68.0494 22.535746 +74.0058 30.765858 +78.0085 0.572211 +81.0446 3.638238 +82.0399 25.608881 +84.9853 0.849436 +95.0603 47.712276 +117.0481 0.56487 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.039512000029162664 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1084 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +55.0301 0.8915 +66.0095 0.177244 +97.0519 100 +123.0676 3.370018 +157.0553 32.405762 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.039512000029162664 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1084 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +55.0301 100 +66.0098 97.37979 +97.0519 0.706999 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0703 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +50.0151 10.433426 +51.023 12.488707 +52.0307 0.236953 +53.0386 23.959169 +53.9975 0.131134 +55.0179 2.183326 +55.0543 4.572026 +59.0491 0.405121 +62.0151 0.495844 +63.0229 2.599647 +65.0022 0.65238 +65.0386 7.33756 +66.0465 0.144412 +67.0542 1.795263 +68.9971 0.436498 +74.015 2.965713 +75.0229 37.978994 +76.0307 1.73355 +77.0385 33.648338 +78.0464 7.949789 +79.0179 0.179829 +79.0542 1.174895 +81.0335 3.46684 +86.0151 0.528981 +87.0229 1.88258 +87.0442 0.112343 +89.0386 8.092873 +91.0543 10.236018 +94.0414 1.500407 +95.0492 100 +97.0076 1.110007 +98.0151 0.755717 +99.0229 2.146494 +100.0307 0.645914 +101.0386 8.979983 +102.0464 15.21103 +103.0542 4.607646 +105.0448 60.852114 +106.0417 0.412424 +109.0648 0.232855 +111.0233 0.264346 +115.0543 60.223144 +116.0576 0.672527 +116.062 2.12903 +117.0699 1.20835 +119.0492 7.066229 +125.0387 1.544137 +126.0465 64.870682 +127.0543 42.836005 +128.0621 64.304349 +129.0447 22.612584 +131.0493 0.597363 +132.0569 0.154601 +141.0701 0.805509 +143.0492 0.429772 +144.0573 0.791019 +145.0649 16.817949 +155.0604 35.095373 +156.0573 0.187392 +161.06 0.156997 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043672000003880385 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.2632 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +50.0151 12.174232 +51.0229 44.4021 +52.0307 0.342814 +53.0022 11.997988 +53.0386 46.50687 +53.9975 2.799589 +55.0178 4.365543 +55.0542 4.178231 +57.0699 2.220007 +63.0228 0.674204 +65.0385 23.572845 +66.0464 3.497859 +67.0541 1.968416 +77.0385 37.935489 +78.0463 8.763234 +79.0542 80.945126 +81.0334 3.551428 +81.0698 2.9444 +89.0385 0.874299 +90.0464 0.562507 +91.0542 70.221521 +92.0621 0.99912 +93.0698 2.044621 +94.0413 4.116652 +95.0491 100 +102.0464 0.5823 +103.0542 39.750101 +104.0621 1.945905 +105.0447 78.921174 +105.0698 41.055382 +107.0491 9.838559 +109.0647 0.822912 +115.0542 14.624158 +116.0619 1.00005 +117.0698 2.450606 +119.0857 0.666855 +121.0648 2.85575 +128.0618 3.775358 +131.0492 1.845187 +132.0568 1.712821 +133.0648 23.984658 +147.0803 0.963789 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0703 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +50.0152 36.837711 +51.023 44.289377 +52.0308 1.579405 +53.0022 3.806596 +53.0386 24.336304 +53.9975 0.262786 +55.0179 2.916703 +55.0543 2.474946 +57.0699 0.156606 +59.0491 0.384226 +61.0073 0.905335 +62.0151 2.792211 +63.023 16.560312 +65.0022 1.839184 +65.0386 20.703988 +66.0464 0.389556 +67.0542 2.227237 +68.9971 0.357761 +71.0494 0.19742 +74.0151 21.541679 +75.0229 100 +76.0307 8.896057 +77.0385 50.76802 +78.0464 17.086066 +79.0179 0.942277 +79.0543 0.999808 +81.0335 4.944015 +86.0151 4.713479 +87.023 7.289276 +88.0308 0.324736 +89.0386 28.638819 +91.0543 10.397887 +94.0413 1.406628 +95.0492 95.380038 +97.0077 2.13085 +98.0152 5.197463 +99.023 4.347565 +100.0308 3.029398 +101.0386 8.094488 +102.0464 30.415506 +103.0543 2.02467 +105.0448 61.022283 +106.0417 0.284924 +109.0649 0.235364 +111.0232 0.888845 +113.0386 0.823524 +115.0543 80.191826 +116.0582 0.268207 +116.0621 1.107127 +117.07 0.22762 +119.0493 5.63913 +125.0388 1.274483 +126.0465 65.636278 +127.0543 16.071226 +128.0621 33.787041 +129.0447 14.740122 +141.0699 0.300138 +145.0648 6.37975 +153.0447 0.320591 +155.0604 12.082607 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03618800002413991 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.0543 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +62.9888 1.407981 +66.0349 0.12089 +68.9958 3.940836 +76.0193 0.127051 +91.0302 0.931153 +93.0458 2.058161 +145.0274 0.123761 +150.035 0.454459 +155.0375 0.309362 +159.0429 0.10062 +160.0379 1.306834 +167.0614 3.673617 +170.0411 1.136848 +176.0381 0.128597 +177.0459 81.239105 +180.033 1.532807 +181.0411 0.12629 +182.0484 4.244463 +184.0377 0.549828 +184.0446 0.36877 +185.0334 0.113261 +189.0398 0.503183 +190.0474 4.809846 +195.0362 1.596732 +196.0444 0.358998 +197.052 31.438309 +200.0391 6.690329 +201.047 1.163241 +208.0281 2.227188 +208.0379 0.415561 +208.0578 0.385287 +209.0332 1.134056 +210.0536 12.913522 +213.047 0.131731 +215.0429 0.889497 +216.0504 25.223322 +217.0583 20.595175 +222.0412 0.539421 +223.0488 0.274603 +228.0341 9.75921 +235.049 81.144979 +237.0646 100 +249.0482 0.245293 +253.0593 0.499803 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008487999991757533 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.123 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +54.0338 0.5967 +57.0447 3.301717 +61.0105 1.747803 +68.0242 0.234259 +78.0371 1.496404 +82.0399 2.695568 +83.0602 0.110723 +95.0603 100 +99.0664 19.879909 +100.0868 0.26563 +103.0324 3.587129 +116.0277 0.123178 +117.048 59.208686 +125.082 0.469767 +128.0276 2.612582 +132.0588 0.702343 +142.0432 0.199489 +155.0636 0.481157 +159.0698 61.515475 +172.0901 0.673387 +211.1012 0.174146 +253.1228 0.184397 + +# SampleName = Bromuconazole +# InChI = InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +# InChIKey = HJJVPARKXDDIQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044536000075368065 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.9614 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000100001000010011000000001010110010001000000111100100100010101100000001110110011001010011000101000101011011110011111000000000000000000000000000 +70.04 41.516061 +158.9764 100 +162.0231 0.125281 +164.0386 0.143563 +172.9557 6.971943 +184.9922 0.3616 +186.9712 0.427706 +196.9922 1.318398 +199.0077 1.540393 +208.9918 0.300523 +227.0027 5.747241 +296.0354 0.550793 +306.9289 4.202675 +375.9617 36.549352 + +# SampleName = Bromuconazole +# InChI = InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +# InChIKey = HJJVPARKXDDIQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044536000075368065 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.9614 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000100001000010011000000001010110010001000000111100100100010101100000001110110011001010011000101000101011011110011111000000000000000000000000000 +50.0151 0.162263 +53.0023 0.315167 +53.0386 0.212933 +61.0073 0.790841 +62.0152 5.224921 +63.023 16.671133 +64.0308 0.381858 +65.0386 0.395922 +66.0465 0.179874 +70.04 15.041319 +72.984 41.663165 +74.0151 15.609826 +74.9997 1.138561 +75.023 2.184104 +76.0308 0.308436 +78.0464 0.269811 +79.0178 0.46197 +82.04 0.244778 +82.945 2.98288 +83.9763 0.281355 +84.9841 0.653568 +86.0151 0.320738 +86.9634 1.439022 +87.0231 1.835248 +88.0309 3.711662 +89.0386 100 +92.9336 0.628312 +93.0337 0.176665 +95.0492 0.554324 +96.9841 13.720223 +98.9997 23.480114 +100.0075 0.247696 +102.0465 0.802354 +103.0543 0.223315 +105.0449 0.300427 +106.9451 0.946256 +108.9841 11.636961 +109.9919 0.680752 +113.0386 0.337818 +115.0544 1.353105 +118.9493 0.156881 +120.0207 1.919114 +121.0285 0.158004 +122.9997 33.732699 +124.0076 8.813682 +126.0466 0.882402 +127.0543 0.908343 +128.0622 5.291111 +129.0701 0.289912 +132.0571 0.18622 +132.9608 8.615777 +139.0543 0.538007 +144.9608 0.4202 +145.0649 0.629666 +149.0155 0.481569 +155.0606 1.108373 +155.9972 0.332907 +158.9765 7.347451 +172.967 0.854207 + +# SampleName = Malaoxon +# InChI = InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 +# InChIKey = WSORODGWGUUOBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013421999994989164 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0662 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000100000000000001000000100001000000001000101100101000000001101011101000101011000010110001110101100010000000000000000000000000000 +53.0022 77.631598 +55.0179 8.406307 +56.9794 1.704916 +57.9872 2.97653 +58.995 7.482431 +59.9665 2.259194 +62.0185 0.701626 +62.9454 0.468038 +62.9994 3.448856 +64.9787 5.035131 +68.9794 3.614645 +71.0128 100 +74.99 0.49908 +78.9943 27.009063 +84.9743 2.578639 +93.01 1.850163 +97.0051 0.501108 +99.0077 20.206238 +110.9665 0.493962 +127.0156 3.178365 +128.9769 4.243178 +142.9928 0.932318 + +# SampleName = Malaoxon +# InChI = InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 +# InChIKey = WSORODGWGUUOBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013421999994989164 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0662 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000100000000000001000000100001000000001000101100101000000001101011101000101011000010110001110101100010000000000000000000000000000 +53.0022 100 +55.0179 5.010361 +56.9793 4.337461 +57.9872 13.746656 +58.995 13.333466 +59.9664 4.820735 +62.9452 2.544437 +62.9994 3.822897 +64.9787 7.643369 +68.9793 6.256936 +71.0127 44.887239 +78.9943 16.408848 +84.9742 1.378421 +93.01 0.921764 +99.0076 1.019776 +128.9767 0.733455 + +# SampleName = Malaoxon +# InChI = InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 +# InChIKey = WSORODGWGUUOBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013421999994989164 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0662 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000100000000000001000000100001000000001000101100101000000001101011101000101011000010110001110101100010000000000000000000000000000 +53.0022 0.643381 +55.0179 0.660405 +68.9793 0.112332 +71.0127 7.654839 +73.0284 0.107668 +78.9943 0.482687 +99.0076 100 +102.9848 0.104404 +110.9664 1.014045 +113.0233 0.971966 +117.0182 2.867203 +124.9821 2.286176 +127.0155 2.68948 +127.039 0.874744 +128.9769 3.505803 +142.9927 5.185589 +145.0494 0.14938 +194.9876 0.236559 + +# SampleName = Malaoxon +# InChI = InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 +# InChIKey = WSORODGWGUUOBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013421999994989164 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0662 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000100000000000001000000100001000000001000101100101000000001101011101000101011000010110001110101100010000000000000000000000000000 +53.0022 25.689463 +55.0179 3.214512 +57.9872 0.273079 +58.995 1.037476 +59.9664 0.587381 +62.0185 1.343046 +62.9994 0.267765 +64.9787 2.216967 +68.9793 1.054142 +71.0127 100 +73.0284 0.145066 +74.9899 0.150371 +78.9943 18.415425 +84.9742 0.492965 +93.0101 1.296713 +97.005 0.765827 +99.0077 58.706307 +102.9848 0.7181 +110.9665 0.992262 +113.0231 0.845476 +117.0183 0.510199 +124.9821 1.152145 +127.0155 6.292135 +128.977 6.726597 +142.9928 2.77938 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +115.0554 16.3452 +116.0589 0.173512 +143.0502 100 +144.0536 1.355011 +157.0657 0.118639 + +# SampleName = Fenamiphos-sulfone +# InChI = InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) +# InChIKey = LVNYJXIBJFXIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006434000056287914 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1029 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100101000110000001000000101001100000001000100100111001000010101100100000101011011010111111011111111111000000000000000000000000000 +188.046 0.109897 +257.1166 0.258896 +266.0248 4.50223 +277.0298 0.163017 +294.056 5.010551 +308.0716 38.405048 +336.1028 100 + +# SampleName = Fenamiphos-sulfone +# InChI = InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) +# InChIKey = LVNYJXIBJFXIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006434000056287914 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1029 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100101000110000001000000101001100000001000100100111001000010101100100000101011011010111111011111111111000000000000000000000000000 +50.0152 25.616137 +51.023 34.10792 +52.0182 0.210431 +52.0308 1.755173 +53.0022 7.938738 +53.0386 31.216473 +53.9975 1.82314 +54.0465 1.004633 +55.0179 13.129001 +57.9873 1.466942 +58.0652 0.320713 +58.9951 0.286972 +61.0073 2.805891 +62.0151 11.185355 +63.023 57.474078 +64.0308 5.545738 +65.0386 89.430996 +66.0464 8.943356 +67.0179 0.267859 +67.0543 2.187848 +67.9893 0.813217 +68.0256 1.340572 +68.9794 4.679299 +68.9888 1.127308 +68.9972 0.395146 +70.9951 0.434302 +74.0151 1.612671 +75.0229 3.445739 +76.0307 0.268151 +77.0386 33.979237 +78.0464 8.991621 +79.0542 70.006797 +80.0621 1.441366 +81.0335 8.558752 +82.9948 0.236981 +84.0029 0.21863 +89.0386 67.029977 +90.0465 5.67318 +91.0543 17.514494 +93.0336 0.362368 +93.0574 0.742273 +93.07 0.22323 +94.0414 8.944922 +95.0492 100 +97.0108 3.060507 +98.0002 16.389711 +98.9843 5.612104 +104.0496 0.388722 +105.0448 62.44138 +106.0418 0.21004 +106.0651 2.856648 +107.0492 86.967385 +108.057 0.381122 +109.0107 0.948248 +109.0648 0.316048 +115.0543 1.080852 + +# SampleName = Fenamiphos-sulfone +# InChI = InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) +# InChIKey = LVNYJXIBJFXIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006434000056287914 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1029 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100101000110000001000000101001100000001000100100111001000010101100100000101011011010111111011111111111000000000000000000000000000 +58.0652 0.45588 +60.0808 0.193411 +65.0383 0.184161 +78.9848 1.413759 +79.9896 0.105959 +91.054 1.015683 +98.0002 0.877452 +105.0699 0.193984 +107.0491 0.577258 +107.073 0.668802 +108.057 19.329511 +109.0648 3.609111 +112.0158 0.863575 +117.0699 0.162356 +118.0778 0.517357 +119.0605 0.344062 +121.0648 0.260687 +123.0441 0.520234 +123.0804 0.235075 +135.0804 0.157624 +136.0885 0.30015 +139.0213 8.945287 +140.047 0.174416 +153.01 0.138357 +167.0528 0.285764 +170.0128 0.417722 +170.0366 1.649621 +171.0207 0.530367 +175.0155 0.231649 +184.9999 0.22358 +185.0267 0.212562 +185.0363 0.287944 +186.0079 0.334507 +186.0316 0.163635 +187.0398 9.85733 +188.0471 100 +188.977 0.448975 +198.0442 0.177999 +201.0309 0.233538 +202.0628 3.321916 +212.0836 0.127698 +214.0629 2.78516 +216.0786 0.641256 +218.9877 16.156347 +230.0942 0.714146 +230.9878 0.120004 +242.0941 0.124546 +247.0196 0.114862 +248.9983 11.458123 +266.0248 54.709199 +267.0088 6.452796 +284.0351 0.428771 +285.0195 0.275875 +290.0611 0.124475 +294.0554 0.12953 +298.0514 0.198592 +308.0717 3.150172 + +# SampleName = Fenamiphos-sulfone +# InChI = InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) +# InChIKey = LVNYJXIBJFXIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006434000056287914 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1029 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100101000110000001000000101001100000001000100100111001000010101100100000101011011010111111011111111111000000000000000000000000000 +50.0152 5.158025 +51.023 4.99481 +52.0182 0.10792 +52.0308 0.357038 +53.0022 2.401049 +53.0386 10.827882 +53.9975 0.64378 +54.0465 0.147327 +55.0179 4.261792 +57.9872 0.490038 +58.0652 0.177917 +58.995 0.401518 +61.0072 0.310959 +62.0151 1.817949 +63.023 10.953626 +64.0308 1.986483 +65.0386 61.516052 +66.0464 5.326566 +67.0179 0.150119 +67.0542 2.869669 +67.9893 0.129991 +68.0257 0.403148 +68.9793 1.624412 +68.9971 0.142891 +70.995 0.202642 +74.0151 0.176781 +75.0229 0.527347 +76.0308 0.119327 +77.0386 11.743145 +78.0464 5.831211 +79.0542 51.274831 +80.062 3.461246 +81.0335 2.905405 +81.0699 0.615858 +81.9871 0.300918 +82.995 0.142957 +89.0386 30.75878 +90.0465 8.392569 +91.0543 24.317545 +93.0336 0.432164 +93.0573 1.093026 +94.0414 7.904043 +95.0492 35.296305 +97.0107 1.68986 +98.0002 11.745662 +98.9842 1.282629 +103.0542 0.348445 +104.0495 0.666428 +105.0336 1.093609 +105.0448 21.590305 +106.0417 0.563943 +106.0652 3.081892 +107.0492 100 +108.057 2.928952 +109.0108 0.898582 +109.0648 0.624927 +115.0543 1.109238 +121.0396 0.172638 +123.044 0.494318 +125.0056 0.123528 +185.0001 0.114689 + +# SampleName = Molinate +# InChI = InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 +# InChIKey = DEDOPGXGGQYYMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883600001586274 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1104 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000010000000000000000000000000001000001000110100000000000100000100011101001100110000011000000011000000001101001111010110011000000000000000000000000000 +51.023 1.593018 +53.0022 16.485064 +53.0386 25.593113 +53.9975 3.509081 +54.0339 0.757513 +55.0543 100 +56.0131 18.219906 +56.0495 9.824022 +58.0289 0.3864 +58.995 0.568879 +65.0386 2.50419 +66.0464 0.687328 +67.0416 1.982909 +67.0542 3.18836 +67.9893 2.474091 +68.0495 4.605904 +70.0651 7.675967 +71.9902 2.831513 +78.0087 0.610903 +79.0542 2.697973 +80.0495 0.705584 +82.0651 17.433733 +83.0729 6.047322 +84.0444 5.415096 +84.0811 0.362912 +95.0492 0.835732 +98.0966 1.972293 + +# SampleName = 8-Hydroxy Mirtazapine +# InChI = InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 +# InChIKey = DAWYIZBOUQIVNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011771999993470672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1601 +# NumPeaks = 196 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000101010010110001000001110110101110011111000001011100111101101011011110111111000000000000000000000000000 +50.015 6.488193 +51.0229 9.132577 +52.0181 1.362871 +52.0307 1.57856 +53.0022 3.679679 +53.0386 35.897241 +53.9974 0.343758 +54.0338 3.67071 +55.0178 7.371049 +55.0416 0.396343 +56.0494 10.267524 +57.0572 3.279148 +58.0651 12.386635 +61.0072 0.246263 +62.015 1.762753 +63.0228 14.263364 +64.0181 2.552485 +65.0385 22.876613 +66.0338 1.837034 +66.0464 1.09381 +67.0177 1.561867 +67.0416 2.790943 +67.0542 1.197809 +68.013 48.218813 +70.065 3.955023 +72.0807 11.246092 +74.0148 0.511764 +75.0227 3.191001 +76.018 3.311555 +76.0306 1.073224 +77.0384 9.037791 +78.0337 13.090265 +78.0463 5.996558 +79.0177 3.625548 +79.0415 4.678757 +79.0541 2.423744 +80.0493 21.562208 +81.0333 2.017128 +81.0446 1.640057 +82.0286 0.451722 +82.0524 1.5693 +83.0603 0.596477 +85.0759 0.426456 +87.0228 1.269294 +88.0306 1.004488 +89.0385 38.04424 +90.0338 1.957018 +90.0463 8.706759 +91.0541 31.129384 +92.0493 2.069783 +93.0083 0.394982 +93.0573 1.105005 +94.0287 1.728495 +94.0409 0.350187 +94.0651 1.430609 +95.049 16.327649 +96.0443 5.078849 +101.0384 1.207927 +102.0463 9.416004 +103.0541 18.979678 +104.0494 2.907367 +104.0619 1.235136 +105.0446 15.229515 +105.0698 1.325871 +106.0287 0.48022 +106.0524 1.379797 +107.0365 0.326249 +108.0442 1.017208 +109.0519 0.279921 +110.0236 0.26482 +110.0599 0.35108 +112.0391 3.001593 +113.0384 8.514974 +114.0338 1.288464 +114.0463 5.397611 +115.0541 100 +116.0494 13.087046 +116.0618 2.751509 +117.0572 9.897071 +117.0697 2.181913 +118.0412 0.527424 +118.065 0.567858 +119.0493 1.000235 +119.0602 2.782745 +120.0444 0.511204 +121.0398 0.269963 +125.0386 1.60983 +126.0463 9.999483 +127.0541 24.055798 +128.0494 8.593616 +128.0619 48.979076 +129.0446 4.947315 +129.0572 7.633766 +129.0698 6.333134 +130.065 23.64824 +131.0493 0.256492 +131.0604 0.631579 +131.0728 1.363196 +132.0443 0.326333 +132.057 2.481016 +132.0805 1.005417 +133.0521 0.358606 +134.0472 2.582221 +134.0598 1.130739 +135.055 1.321451 +137.0385 0.997996 +138.0462 3.002728 +139.0541 85.932255 +140.0493 42.853937 +140.0617 13.654775 +141.0571 7.864085 +141.0697 10.804834 +142.0524 1.637543 +142.0649 2.101879 +143.0489 0.447783 +143.0731 2.605474 +144.0443 0.399438 +144.0806 2.827667 +145.0647 20.672298 +146.0599 6.086357 +147.055 3.849467 +149.0386 0.372666 +150.0463 3.881696 +151.0415 0.30905 +151.0543 3.975252 +152.0493 2.394226 +152.0619 24.983187 +153.0572 13.350699 +153.0696 3.867077 +154.065 83.737047 +155.0602 48.764711 +155.0727 4.039472 +156.0571 1.040915 +156.0805 2.182273 +157.0519 0.342794 +163.0541 2.80814 +164.0493 11.709969 +165.0451 0.375653 +165.0573 5.879191 +165.0694 2.775875 +166.065 29.303524 +167.0728 28.006405 +168.0571 0.524078 +168.0682 6.53479 +168.0805 3.667495 +169.0646 9.13334 +169.076 1.664554 +170.0598 4.488962 +171.0551 0.269536 +176.0622 2.306278 +177.0571 3.517765 +177.0696 0.291357 +178.0649 7.841943 +178.0772 0.406126 +179.0602 12.544178 +180.0441 0.582551 +180.0555 1.420592 +180.068 3.516457 +180.0805 4.371745 +181.0758 50.348791 +182.0599 19.720897 +182.0837 3.247466 +183.0676 6.366627 +184.063 3.818195 +184.0754 4.432419 +188.0493 0.585125 +189.0572 0.395683 +190.0649 4.224388 +191.0602 3.102513 +191.0728 1.396674 +192.0679 12.166201 +193.0759 6.701113 +194.0599 1.486994 +194.0836 2.212368 +195.0552 1.495426 +195.0677 3.789567 +195.0914 0.475353 +196.063 0.622404 +196.0755 3.528418 +197.071 0.518134 +204.0808 0.458421 +205.0759 6.620853 +206.0598 0.323392 +206.0838 2.089814 +207.0679 1.130643 +207.0916 0.44647 +208.0629 14.165427 +209.0708 29.947592 +210.0786 16.779838 +218.084 1.469362 +221.0707 4.06938 +222.0783 0.349075 +223.0865 1.254649 +233.0706 1.159785 +234.0785 5.137057 +235.0867 0.33557 + +# SampleName = Ronidazole +# InChI = InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) +# InChIKey = PQFRTXSWDXZRRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030735999985154194 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0618 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000010000100000000000010000001010000110001011110010100001001111100001000100111100011011111101000110101111110101010101101011111111011000000000000000000000000000 +54.0339 9.256206 +55.0417 100 +66.0339 0.229108 +67.0417 2.572165 +71.024 1.334496 +72.008 1.052984 +81.0448 0.693096 +82.0526 3.819461 +94.0526 4.85059 +110.0476 7.426285 +140.0456 35.258174 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +115.0554 3.127875 +143.0502 100 +144.0536 1.258337 +157.0659 0.423889 + +# SampleName = Molinate +# InChI = InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 +# InChIKey = DEDOPGXGGQYYMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883600001586274 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1104 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000010000000000000000000000000001000001000110100000000000100000100011101001100110000011000000011000000001101001111010110011000000000000000000000000000 +53.0385 0.461176 +55.0542 35.645138 +56.013 0.288415 +56.0494 0.181547 +58.0287 0.154781 +58.0651 0.15116 +69.0698 0.744898 +70.0651 5.567985 +81.0699 3.691041 +82.0651 0.122823 +83.0855 37.628161 +84.0443 0.116617 +84.0808 1.486722 +89.0055 1.223458 +97.0648 0.753645 +98.0964 27.633919 +99.1042 0.299444 +100.1121 0.152535 +108.0808 0.344075 +109.0647 0.205074 +126.0913 100 +128.1434 0.374395 +160.0789 0.211969 +160.1154 2.846139 +188.1104 10.843746 + +# SampleName = 3,4-Methylenedioxyamphetamine (MDA) +# InChI = InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 +# InChIKey = NGBBVGZWCFBOGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000011000000000001000010011000101110100001011000000000000011000001000101111011111111111000000000000000000000000000 +50.0151 28.394588 +51.0229 57.636164 +53.0022 1.883841 +53.0385 35.191954 +53.9974 0.135866 +55.0178 6.379179 +62.0149 0.268553 +63.0228 2.473912 +64.0307 0.725705 +65.0385 37.126889 +66.0463 1.853658 +67.0542 1.140469 +67.9892 0.238616 +68.997 0.197439 +75.0228 0.333125 +77.0384 100 +78.0463 2.538329 +79.0541 63.179763 +81.0334 4.035412 +89.0384 9.190951 +90.0463 1.307023 +91.0541 8.09791 +93.0333 0.282607 +94.0412 1.397721 +95.049 99.835713 +102.0463 2.399758 +103.0541 32.532212 +104.0618 1.056508 +105.0334 4.784559 +105.0446 67.948873 +105.0697 5.250258 +107.049 0.316622 +111.044 0.22725 +115.0541 1.808705 +118.0411 0.25135 +121.0283 7.282749 +131.0494 0.140485 +135.0438 3.402273 +147.0439 6.8844 + +# SampleName = Oxadiazon +# InChI = InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +# InChIKey = CHNUNORXWHYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023795999936737644 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0767 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001000000011001010010001000010111100000100110010110001011111101100000111010001111010111010101111111111000000000000000000000000000 +53.0022 0.38463 +57.0699 5.543276 +69.0699 0.123708 +71.0855 0.116701 +72.9837 0.114007 +84.0808 0.403818 +84.9839 0.202209 +91.0543 0.116616 +94.0287 0.116122 +111.9948 0.245172 +112.0394 0.126372 +112.9789 0.434763 +120.9605 0.136548 +127.9899 0.354553 +128.9975 0.428146 +130.0055 0.550274 +139.006 0.363722 +139.9899 0.710608 +140.9738 1.384465 +140.9977 0.181264 +147.9716 3.039412 +148.0031 0.642991 +148.9556 6.389384 +155.0006 0.315526 +155.9848 2.589929 +163.9665 0.500541 +173.951 4.428185 +174.9709 0.207898 +175.9667 4.472529 +176.9505 100 +182.9957 0.777195 +183.9797 20.69282 +184.9875 84.596226 +190.9769 0.240423 +191.9615 0.742208 +195.0684 0.610535 +201.9458 10.142389 +202.9533 0.641764 +202.9776 0.836431 +208.977 0.280117 +217.0384 0.151502 +218.9724 0.485177 +219.9564 67.593033 +223.0632 0.116874 +224.0712 0.185393 +246.9676 0.260494 +259.0405 0.363659 +303.0299 2.07713 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008487999991757533 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.123 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +57.0446 0.124436 +61.0105 0.411477 +95.0602 14.239401 +99.0664 0.716396 +103.0323 1.007087 +117.048 39.749481 +128.0275 0.420215 +132.0588 0.111155 +155.0635 0.517099 +159.0697 71.202495 +172.0901 4.830625 +193.1195 0.662569 +197.0852 0.435683 +211.1011 9.217938 +222.0805 0.968605 +253.1227 100 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1197 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +183.0564 0.659548 +208.0517 12.100055 +222.0674 12.581951 +223.0752 100 +224.0828 0.820667 +236.083 7.331506 +251.1064 1.220332 + +# SampleName = 3,4-Methylenedioxyamphetamine (MDA) +# InChI = InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 +# InChIKey = NGBBVGZWCFBOGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000011000000000001000010011000101110100001011000000000000011000001000101111011111111111000000000000000000000000000 +51.0228 0.352133 +53.0384 0.26794 +55.0178 2.51507 +65.0383 0.302252 +77.0383 1.19802 +79.0541 10.013358 +91.0541 0.57068 +93.0334 0.781655 +95.049 0.862688 +103.0541 5.911942 +105.0697 100 +107.0489 0.391453 +111.0438 0.296769 +115.0541 0.900819 +121.0282 0.583288 +122.0361 2.008931 +123.0436 0.126673 +131.0491 0.172915 +133.0646 65.368481 +135.0438 71.221167 +145.0647 0.18551 +148.0515 0.438992 +151.0752 1.018237 +163.0751 23.222862 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008487999991757533 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.123 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +52.0182 0.14135 +53.0022 1.418635 +53.0386 0.332568 +54.0338 41.046527 +55.029 2.855866 +57.0447 21.836141 +58.995 0.585704 +59.9902 0.500406 +61.0106 27.744782 +66.0338 0.382539 +68.0243 7.864066 +68.0494 9.921954 +69.0447 0.504345 +74.0058 4.976319 +76.0213 0.316091 +81.0446 0.286684 +82.0399 22.516546 +83.0602 0.500242 +84.9853 0.153036 +86.0058 0.429941 +95.0603 100 +96.068 0.12532 +99.0665 1.405003 +103.0324 0.648498 +117.048 7.572962 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011811999968358577 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0689 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +145.0261 0.149634 +263.0629 0.108123 +265.0581 2.277543 +283.0688 100 + +# SampleName = Oxadiazon +# InChI = InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +# InChIKey = CHNUNORXWHYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023795999936737644 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0767 +# NumPeaks = 112 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001000000011001010010001000010111100000100110010110001011111101100000111010001111010111010101111111111000000000000000000000000000 +50.0149 1.196212 +51.0228 0.161831 +52.0181 0.802979 +53.0022 17.021568 +54.0338 0.136751 +55.0179 0.839652 +55.0543 0.440685 +56.0495 0.125408 +57.0699 6.602507 +59.976 0.315647 +60.9839 0.465067 +61.9793 1.207172 +62.9632 18.274634 +64.0182 2.406481 +65.026 2.024446 +66.01 0.166315 +66.0338 2.049934 +67.0178 1.088064 +67.0542 0.378015 +68.0131 1.07934 +68.9971 0.177401 +69.9924 4.469724 +72.9839 10.243626 +74.0965 0.121659 +75.0103 0.413954 +76.0181 7.895764 +77.0021 0.882538 +77.0259 0.376734 +78.0338 3.960428 +79.0178 0.425762 +79.0542 0.160562 +80.0131 0.348929 +82.0287 1.16266 +83.0365 0.124692 +84.0805 0.110755 +84.984 42.781493 +85.9792 0.308311 +85.9918 1.174387 +86.9632 2.751522 +87.9948 0.130018 +88.9789 4.882308 +90.0106 2.186886 +91.0544 0.496106 +92.0131 0.684184 +93.021 4.025924 +94.0288 47.073558 +95.0128 1.726134 +96.0444 0.119818 +98.9996 0.192487 +99.9949 4.838713 +101.0027 11.535439 +101.9867 9.718315 +104.013 0.828196 +104.9971 0.363048 +105.0701 0.105241 +106.0051 0.169016 +106.0288 0.127657 +108.9607 0.16742 +109.9792 12.898538 +110.987 0.448586 +111.9949 5.842602 +112.0394 1.051736 +112.9789 100 +113.9742 0.540135 +113.9867 0.343615 +118.0053 0.471473 +118.945 0.18463 +120.0081 2.906136 +120.9607 18.753456 +122.0237 19.551071 +127.9898 8.207598 +128.9976 84.322142 +129.9817 21.364245 +130.0055 2.518335 +131.0131 0.344005 +131.9845 0.192845 +135.9717 0.301578 +138.982 0.431766 +139.0062 0.420511 +139.9899 1.369059 +140.9738 40.271084 +140.9976 2.367773 +141.9817 0.431848 +144.9926 0.353275 +145.956 5.230263 +146.0004 0.499247 +146.9639 0.100995 +147.9716 4.671255 +148.0029 1.585979 +148.9556 93.44902 +155.0007 0.323134 +155.9847 6.082214 +156.9926 4.061442 +158.0009 0.10482 +158.9846 0.164588 +160.9877 0.587536 +161.0239 0.35948 +162.9826 0.392907 +163.9665 4.364898 +166.9663 0.910625 +172.9998 0.136827 +173.9509 14.045144 +175.9665 0.165499 +176.9505 33.058976 +180.9819 0.310195 +183.9798 1.644911 +184.0037 0.822575 +184.9875 43.359412 +191.9617 0.134917 +201.9461 0.484644 +202.9535 1.333944 +219.9567 0.116785 + +# SampleName = Malaoxon +# InChI = InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 +# InChIKey = WSORODGWGUUOBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013421999994989164 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0662 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000100000000000001000000100001000000001000101100101000000001101011101000101011000010110001110101100010000000000000000000000000000 +53.0021 0.147149 +55.0179 0.316792 +71.0127 1.813369 +99.0076 100 +110.9664 0.551357 +113.0233 1.01532 +117.0182 2.743764 +124.9821 1.35944 +127.0154 1.297632 +127.039 8.304129 +128.9769 1.766863 +142.9927 6.466155 +145.0496 0.83003 +171.0238 0.274532 +194.9875 1.155186 + +# SampleName = Paclobutrazole +# InChI = InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 +# InChIKey = RMOGWMIKYWRTKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03406000001859866 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1368 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100000100011001100000001110111000000010010101101000111010011110111111000000000000000000000000000 +57.0697 0.239549 +70.0399 18.007183 +87.0803 0.12974 +125.0155 0.348315 +139.0308 0.185259 +165.0466 0.104526 +207.0937 0.509697 +294.1367 100 + +# SampleName = Quinmerac +# InChI = InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +# InChIKey = ALZOLUNSQWINIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03217599999061349 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0316 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000110010101010000100000000101011000000010010100001100001000101101111111000000000000000000000000000 +50.0149 0.447459 +51.0228 0.134281 +53.0022 0.337643 +53.9974 0.108271 +61.0073 0.971846 +61.9791 0.234184 +62.0151 4.208858 +63.0229 19.373942 +64.0181 1.064357 +64.0307 1.241635 +65.0386 4.897213 +66.0464 0.838923 +72.9839 4.088099 +74.015 3.52394 +75.0229 1.205801 +76.0181 0.234958 +76.0307 2.664401 +77.0385 0.318052 +78.0464 0.398338 +81.0336 0.243054 +85.0073 0.141703 +86.0151 2.104624 +87.0229 9.894801 +88.0182 3.890218 +88.0307 33.439093 +89.0385 8.603334 +90.0339 2.679042 +90.0464 15.056036 +92.0257 1.576401 +95.0491 0.116823 +96.984 1.730166 +97.9792 0.471387 +98.0151 0.280289 +98.9996 4.707901 +99.0104 0.245144 +99.023 0.817847 +100.0181 0.41884 +102.0464 4.308777 +105.0447 0.136474 +108.9839 0.240203 +112.0075 0.243964 +112.018 0.415387 +112.0308 0.299172 +113.0385 80.89062 +114.0338 11.930215 +114.0464 55.301123 +115.0416 2.785728 +115.0542 2.236051 +116.0493 0.111833 +117.0333 1.186534 +118.0413 10.054947 +120.0206 2.731665 +122.9996 8.234685 +123.9948 0.636114 +126.0337 0.246426 +131.0492 0.895171 +132.057 24.612832 +133.0522 0.686204 +136.0077 0.221661 +138.034 0.335537 +139.0418 0.448182 +140.0494 100 +141.0572 12.281697 +146.036 0.264683 +146.9997 0.289367 +148.0075 0.381025 +149.0153 17.878286 +150.0105 0.880138 +157.0523 0.58187 +161.0028 0.659438 +174.0108 0.58786 +175.0185 0.419447 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0557 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +65.0397 1.431098 +113.0398 0.386979 +114.0474 0.152166 +115.0554 100 +116.0588 1.376206 +117.0346 0.407814 +125.0396 0.694316 +141.0348 0.13966 +143.0503 17.144808 +144.0536 0.326147 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1197 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +65.9985 0.630503 +153.0459 1.247994 +155.062 0.276724 +168.0565 0.384814 +183.0563 6.128127 +195.0565 1.533189 +208.0517 21.536772 +222.0674 100 +223.0753 19.428901 +236.0829 13.402529 + +# SampleName = Quinmerac +# InChI = InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +# InChIKey = ALZOLUNSQWINIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03217599999061349 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0316 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000110010101010000100000000101011000000010010100001100001000101101111111000000000000000000000000000 +50.015 0.156093 +62.0149 0.433176 +63.0229 2.686225 +64.0307 0.266133 +65.0386 1.537498 +66.0464 0.581213 +72.9838 0.523049 +74.015 0.370608 +75.0228 0.166831 +76.0307 0.593472 +87.0229 1.333619 +88.0182 0.52927 +88.0307 4.500273 +89.0385 4.664921 +90.0464 16.517833 +92.0256 1.199073 +96.984 0.281263 +97.9792 0.223974 +98.9996 2.021639 +99.0229 0.188227 +102.0464 3.377949 +113.0386 30.715191 +114.0339 4.49727 +114.0464 43.14763 +115.0416 1.017535 +115.0542 0.994083 +116.0494 0.263181 +117.0334 1.014861 +118.0413 7.413432 +120.0206 0.402271 +122.9996 3.900825 +123.9948 0.334309 +131.0491 0.79464 +132.057 21.27292 +133.0521 0.788308 +136.0073 0.362566 +139.0416 0.363353 +140.0495 100 +141.0572 67.446008 +148.0072 0.349223 +149.0153 60.236755 +150.0105 2.525982 +157.0521 0.52395 +161.0027 0.587734 +168.0212 0.198834 +174.0105 0.884205 +175.0183 1.227964 +176.0263 0.998233 +194.0365 0.259137 +204.021 0.220399 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.039512000029162664 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1084 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +55.0301 49.476671 +66.0098 2.311274 +76.0227 0.463754 +80.0254 0.409755 +97.0519 100 +121.052 0.157124 +123.0677 4.952343 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0703 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +51.0229 0.210894 +55.0179 0.233786 +55.0542 1.84613 +57.0699 0.126957 +59.0491 0.185632 +67.0542 0.354724 +69.0335 0.221496 +69.0699 1.104814 +77.0384 0.202082 +79.0542 0.351901 +81.0699 0.390878 +83.0855 5.358872 +87.0441 0.127982 +91.0543 0.248623 +93.07 0.420985 +95.0855 0.256573 +97.0648 0.267941 +101.0599 0.225553 +103.0542 3.439757 +105.0335 0.119029 +105.0699 0.313985 +107.0855 0.683844 +111.0441 0.223822 +111.0805 1.61328 +115.0543 2.340991 +115.0754 0.127046 +117.07 0.44277 +119.0856 0.238444 +121.0648 0.214913 +127.0542 3.162781 +128.0621 3.600387 +129.0699 88.701481 +131.0491 0.149693 +135.0805 0.177451 +139.0754 0.371434 +143.0856 0.268068 +144.0571 1.167613 +145.0649 15.207037 +146.0726 0.14172 +155.0605 36.190654 +156.0574 0.311058 +157.0648 100 +159.0806 0.141141 +175.0753 0.284117 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0557 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +65.0397 0.209368 +114.0473 0.196134 +115.0554 100 +116.0587 1.120761 +117.0347 0.456419 +125.0396 0.655782 +141.0345 0.111355 +143.0503 83.461675 +144.0535 1.202865 + +# SampleName = Niflumic acid +# InChI = InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) +# InChIKey = JZFPYUNJRRFVQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03618800002413991 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.0543 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111011111000000000000000000000000000 +217.0582 4.443607 +235.0487 1.022241 +237.0646 50.038865 +281.0542 100 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) +# InChIKey = OJMMVQQUTAEWLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380799995511552 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +53.0022 0.101164 +55.0543 1.836585 +56.0495 0.285924 +58.0651 1.713827 +61.0107 0.185936 +67.0542 1.03819 +68.0495 0.781402 +69.0699 4.152217 +70.0651 5.748557 +82.0651 3.450606 +83.0729 4.857438 +83.0855 0.583719 +84.0808 2.295885 +85.1011 0.13421 +91.0212 0.101187 +93.07 0.267503 +95.0856 1.517979 +96.0808 0.414211 +97.0886 0.642408 +97.1012 0.101183 +98.0965 0.389682 +111.1043 0.144113 +124.1122 1.911551 +126.1277 100 + +# SampleName = 8-Hydroxy Mirtazapine +# InChI = InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 +# InChIKey = DAWYIZBOUQIVNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011771999993470672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1601 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000101010010110001000001110110101110011111000001011100111101101011011110111111000000000000000000000000000 +56.0494 0.134774 +58.065 1.119528 +70.065 2.993319 +72.0807 54.370262 +85.0758 0.228076 +91.0541 0.113694 +105.0698 0.185615 +115.054 0.517966 +117.0699 0.177746 +123.0551 0.447387 +126.0548 1.389473 +129.0697 0.154858 +144.0806 0.566604 +146.0963 0.192829 +147.055 0.165039 +149.0708 0.843446 +151.0865 0.150434 +158.0964 0.160548 +159.1042 0.100906 +166.0656 0.196478 +170.096 0.232889 +196.0756 0.683433 +198.0914 0.482462 +208.076 0.217966 +210.0784 0.76735 +211.0864 100 +222.0795 0.16462 +223.0864 0.426392 +224.0943 0.310477 +225.102 17.69302 +234.0914 0.232031 +235.0865 0.216789 +236.0942 0.643919 +237.1025 0.234037 +239.1176 5.817364 +249.102 0.240208 +251.1176 8.273776 +253.1331 0.596655 +265.1204 0.170498 +280.1442 3.07694 +282.1598 18.789416 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.039512000029162664 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1084 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +55.0301 0.353731 +66.0096 0.168041 +97.0519 57.314921 +123.0677 2.099187 +157.0553 100 + +# SampleName = Quinmerac +# InChI = InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +# InChIKey = ALZOLUNSQWINIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03217599999061349 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0316 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000110010101010000100000000101011000000010010100001100001000101101111111000000000000000000000000000 +140.0489 0.122171 +204.021 100 +222.0316 18.405749 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.039512000029162664 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1084 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +55.0301 14.388284 +66.0097 0.472602 +76.0226 0.185877 +97.0519 100 +123.0676 3.926933 + +# SampleName = Nortriptyline +# InChI = InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 +# InChIKey = PHVGLTMQBUFIQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1747 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000000100000100010000001000001110011000001100110100010010000000000001000001101101101011010111101000000000000000000000000000 +55.0542 0.676614 +56.0495 0.108001 +58.0651 0.122266 +65.0385 0.494128 +67.0542 0.239758 +70.0651 18.109596 +71.0728 0.195208 +77.0384 0.311342 +79.0542 1.09087 +91.0542 100 +103.0542 1.749653 +105.0699 80.017436 +115.0542 2.449081 +117.0698 71.251826 +128.0619 0.22096 +129.0698 10.778303 +131.0854 0.373739 +141.0699 4.27675 +142.0778 0.332129 +153.0698 0.914049 +154.0775 0.279014 +155.0855 25.992087 +158.0963 0.114511 +159.1041 0.293244 +165.0698 0.504171 +167.0855 0.579535 +172.1121 0.222392 +173.1199 0.347907 +178.0777 10.720975 +179.0855 12.717486 +189.0689 0.117091 +190.0774 0.659429 +191.0855 49.926371 +192.0933 4.144798 +193.1012 5.094643 +202.0771 0.369146 +203.0855 5.528809 +204.0934 9.842715 +205.1012 28.157096 +207.1168 2.608883 +216.0937 0.587652 +217.1009 0.770902 +218.1091 33.989604 +231.1168 3.11304 +232.1249 0.242127 +233.1325 49.683869 +264.1747 5.183464 + +# SampleName = 8-Hydroxy Mirtazapine +# InChI = InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 +# InChIKey = DAWYIZBOUQIVNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011771999993470672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1601 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000101010010110001000001110110101110011111000001011100111101101011011110111111000000000000000000000000000 +53.0385 0.161157 +56.0494 0.222049 +57.0573 0.170387 +58.0651 2.617706 +68.013 0.669751 +70.065 3.222205 +72.0807 31.478472 +80.0493 0.249205 +82.065 0.127908 +85.076 0.20488 +91.0541 0.727527 +94.065 0.137809 +98.0838 0.115553 +103.0541 0.138535 +105.0446 0.453326 +105.0697 0.591237 +108.0443 0.421411 +109.0395 0.234822 +110.0473 0.157926 +115.0541 1.839475 +116.0493 0.241148 +117.0698 0.568851 +121.076 0.127496 +123.0551 0.791387 +126.0548 4.693701 +129.0697 0.450442 +130.0651 0.204139 +131.0728 0.592161 +133.0884 0.291298 +135.0553 0.295421 +137.0709 0.135644 +141.0697 0.279038 +144.0806 1.241012 +146.0964 0.369162 +147.0551 0.453873 +149.0709 1.008451 +151.05 0.114129 +151.0861 0.186959 +153.0698 0.113147 +156.0806 0.227516 +157.0884 0.103819 +158.0964 0.336852 +166.065 3.632999 +167.0727 0.348497 +168.0806 0.200796 +169.0758 0.243649 +170.0961 0.427077 +179.085 0.156139 +180.0806 0.297305 +181.0752 0.182144 +182.0836 0.54233 +183.0679 0.356413 +183.0915 0.627465 +184.0752 0.250649 +194.0835 0.381927 +195.0674 0.27353 +195.0915 0.122296 +196.0755 1.668632 +197.0705 0.153473 +197.0835 0.146552 +197.107 0.14105 +198.0912 1.435712 +207.0916 0.116902 +208.0758 0.390877 +209.0706 0.13992 +210.0786 4.856592 +211.0864 100 +221.0707 0.181423 +222.0786 0.403679 +222.0912 0.111036 +223.0864 1.323057 +224.0945 0.458 +225.102 12.43574 +233.0834 0.134846 +234.0913 0.416461 +235.0864 1.41054 +236.0942 1.098964 +237.1021 0.573008 +239.1177 2.677153 +249.1021 0.649948 +250.0971 0.107093 +251.1176 4.249677 +253.1332 0.328146 +265.1204 0.257104 +280.144 1.158136 +282.1598 0.643322 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043672000003880385 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.2632 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +57.0699 16.865355 +67.0543 0.141198 +69.0698 0.540198 +71.0855 35.507999 +81.0698 2.545115 +85.1011 20.160503 +89.0597 0.240456 +107.0491 35.355363 +119.0491 0.187393 +121.0647 2.615762 +127.148 0.92269 +133.0645 0.215284 +135.0801 0.285064 +148.0881 0.221669 +149.0961 0.885669 +163.1118 0.232062 +175.1117 20.123784 +233.19 100 +301.2526 3.123208 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.039512000029162664 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1084 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +55.0301 100 +66.0098 26.213111 +76.0227 0.540589 +80.0257 0.327129 +97.0519 6.857338 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0703 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +51.0229 0.237028 +53.0386 0.153808 +55.0179 0.584144 +55.0543 4.768536 +57.0699 0.202641 +59.0492 0.299718 +67.0542 0.565033 +69.0335 0.172769 +69.0699 1.774079 +73.0648 0.229894 +77.0385 0.234208 +79.0542 0.664502 +81.0699 0.550227 +83.0491 0.282546 +83.0855 4.806986 +91.0543 0.660952 +93.0699 0.521958 +95.0492 0.325301 +95.0855 0.216767 +97.0648 0.195985 +101.0599 0.130156 +103.0542 8.182107 +105.0699 0.811403 +107.0856 0.451747 +111.0804 0.54185 +115.0542 3.652706 +116.0576 0.241183 +117.0699 1.525913 +119.0856 0.383039 +121.0648 0.343221 +127.0542 8.090015 +128.0621 18.982691 +129.0699 100 +131.0492 0.477926 +131.0856 0.192544 +133.0647 0.149419 +142.0777 0.29966 +143.0853 0.188809 +144.057 2.800176 +145.0649 39.907161 +146.0728 0.375385 +155.0604 90.20421 +156.0574 0.992053 +157.0648 33.195982 +159.0804 0.229651 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +143.0502 100 +144.0536 1.472058 +157.0659 6.126207 +201.0558 8.756917 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04919200000585988 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0167 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +63.0228 0.384472 +81.0335 0.138378 +90.0339 4.756472 +91.0416 0.786411 +98.9996 5.483637 +126.0105 4.175693 +154.0166 100 + +# SampleName = Ronidazole +# InChI = InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) +# InChIKey = PQFRTXSWDXZRRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030735999985154194 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0618 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000010000100000000000010000001010000110001011110010100001001111100001000100111100011011111101000110101111110101010101101011111111011000000000000000000000000000 +53.026 0.202059 +54.0339 3.517475 +55.0417 48.296673 +67.0416 0.26209 +71.024 1.260537 +72.008 0.904298 +81.0448 0.365757 +82.0526 2.955111 +94.0526 0.874153 +110.0476 8.576304 +140.0455 100 +201.0622 0.116844 + +# SampleName = Paclobutrazole +# InChI = InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 +# InChIKey = RMOGWMIKYWRTKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03406000001859866 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1368 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100000100011001100000001110111000000010010101101000111010011110111111000000000000000000000000000 +55.0542 0.13888 +57.0699 2.428976 +59.0492 0.899701 +69.0699 2.622379 +70.04 100 +71.0855 0.245112 +83.0855 0.217409 +87.0805 2.058617 +91.0542 0.327257 +103.0542 0.846618 +113.0152 0.430939 +113.0961 0.199991 +115.0542 0.100809 +116.0621 0.119524 +119.0491 0.169987 +125.0153 11.963085 +129.0699 0.36542 +130.0778 0.99754 +137.0153 0.579191 +139.0309 2.061915 +141.0102 0.351863 +151.031 0.516237 +155.0259 0.187933 +165.0466 2.186091 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008487999991757533 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.123 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +57.0445 0.416037 +61.0105 0.606681 +78.0372 0.260135 +82.0398 0.258554 +95.0603 51.06688 +99.0664 3.002666 +103.0323 2.490256 +117.048 63.983286 +125.082 0.183812 +128.0275 1.310694 +132.0588 0.285507 +142.0433 0.165221 +155.0636 1.11526 +159.0697 100 +172.0901 4.443416 +193.1193 0.259037 +197.0852 0.162777 +211.1011 4.060855 +222.0808 0.276012 +253.1228 13.930395 + +# SampleName = Bromuconazole +# InChI = InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +# InChIKey = HJJVPARKXDDIQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044536000075368065 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.9614 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000100001000010011000000001010110010001000000111100100100010101100000001110110011001010011000101000101011011110011111000000000000000000000000000 +70.04 17.860093 +89.0383 0.131491 +118.9492 0.216768 +122.9997 0.798496 +124.0074 0.167406 +128.0623 0.201665 +129.07 0.881629 +150.023 0.220306 +158.9764 100 +162.0232 0.803494 +163.0308 0.264985 +164.0387 0.948343 +172.9558 9.04335 +172.9666 0.834278 +184.9918 0.132431 +192.0335 0.109888 +196.9921 0.150166 +199.0074 0.168335 +208.992 0.210306 + +# SampleName = Paclobutrazole +# InChI = InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 +# InChIKey = RMOGWMIKYWRTKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03406000001859866 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1368 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100000100011001100000001110111000000010010101101000111010011110111111000000000000000000000000000 +50.0152 1.89505 +51.023 4.762243 +53.0022 1.461004 +53.0386 0.960845 +53.9974 0.339987 +57.0335 0.337213 +59.0492 0.505062 +61.0073 0.780471 +62.0151 3.582805 +63.023 21.069955 +64.0308 1.621009 +65.0386 3.487722 +66.0464 0.369618 +70.04 100 +72.984 14.392811 +74.0151 1.374167 +74.9996 1.833635 +75.0229 4.472014 +76.0308 0.953321 +77.0386 1.323694 +78.0464 1.19632 +81.0333 0.109098 +89.0386 28.587859 +90.0465 5.409585 +91.0543 1.359277 +95.0492 3.10606 +96.984 0.535903 +98.9997 10.397761 +102.0464 1.78013 +103.0542 0.972528 +105.0448 1.595452 +115.0543 3.80609 +125.0153 2.290266 +127.0541 0.320411 +128.0621 1.541851 +129.0701 0.165647 +141.0699 0.475875 +155.0603 0.383646 + +# SampleName = Triallate +# InChI = InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 +# InChIKey = MWBPRDONLNQCFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000041674386 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.0091 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000010000000000000000000000000010100001000100100000000001000100110010100001000010000000000010001001000000110001111010110010000000000000000000000000000 +53.0022 1.071184 +53.9975 0.195216 +55.0542 0.317638 +58.0651 5.661011 +59.9903 0.109708 +60.9839 0.38038 +68.9794 0.264551 +69.0698 0.556976 +78.9403 1.314035 +78.9946 0.109791 +80.9561 0.389173 +82.9449 100 +86.0599 0.180997 +91.0542 0.966903 +93.07 0.106566 +96.9607 5.153552 +104.956 1.708927 +106.945 0.525244 +118.0321 0.634497 +140.9327 0.817669 +142.9217 35.02852 + +# SampleName = Thiram +# InChI = InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 +# InChIKey = KUAZQDVKQLNFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008383999983152535 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.9956 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000010000000000000000000100000110000001000110100001000000000000100000100000000010100000000000000001100000110000001010110000000000000000000000000000000 +56.0495 0.103784 +58.0651 0.108712 +63.9435 0.117487 +72.998 0.355784 +88.0215 100 +119.9936 51.78955 +151.9655 0.222011 +195.9378 5.654921 + +# SampleName = Chlorthal-dimethyl +# InChI = InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 +# InChIKey = NPOJQCVWMSKXDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0046079999833636975 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.9093 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000001001000000010100010001010011000100101101111000000000000000000000000000 +53.0022 0.269169 +53.0387 0.141412 +55.0543 0.53363 +62.9631 0.31484 +65.0386 0.338906 +67.0543 0.32548 +72.9839 0.141412 +74.0152 0.125395 +79.0543 0.45661 +80.9736 0.323313 +82.945 0.240916 +86.9633 0.350376 +91.0543 0.807556 +94.9684 0.128165 +95.0492 0.351549 +96.9842 0.106103 +98.9843 100 +105.0448 0.314465 +106.9451 0.473343 +107.9762 0.306351 +108.9839 0.611757 +110.9633 0.261365 +115.0545 0.230847 +117.9374 0.29387 +129.9373 4.271594 +130.9452 0.79519 +140.906 0.4869 +141.9373 3.202266 +142.9451 0.990826 +152.906 0.550966 +156.9608 0.968227 +164.9062 21.76777 +166.9217 0.240427 +172.9669 0.312673 +174.9351 0.22604 +176.9061 0.817626 +177.9139 1.013295 +179.9296 0.107342 +220.8958 0.614445 +227.8696 0.122495 +240.8891 0.112051 + +# SampleName = Olanzapine +# InChI = InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 +# InChIKey = WXPNDRBBWZMPQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04364000000123269 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1481 +# NumPeaks = 267 +# MolecularFingerPrint = 000000000000000000101000010000000001010000001010010000000000010000000000001111111010110101101001011110001000001100110111110010011000101011000101101111101011010111101000000000000000000000000000 +50.0151 1.360503 +51.0229 1.228375 +52.0182 0.573551 +53.0022 0.233257 +53.0386 3.440909 +54.0338 0.81969 +55.0542 0.343226 +56.0495 3.879406 +57.0573 0.310278 +57.9871 0.672072 +58.0651 12.347092 +58.995 6.656312 +59.9665 0.222796 +59.9902 0.246392 +63.0228 1.819449 +64.0181 1.151135 +64.0306 0.177822 +65.0386 17.349134 +66.0338 0.366435 +66.0464 0.368413 +67.0417 1.591266 +68.0494 0.799586 +68.9793 9.065474 +69.0573 1.033545 +69.9746 1.047393 +69.9872 1.087077 +70.0652 1.144878 +70.995 4.988404 +72.0807 0.611612 +74.015 0.201925 +75.0228 2.127735 +76.0181 0.272939 +76.0307 0.316207 +77.0385 3.622238 +78.0338 1.961916 +78.0464 0.759804 +79.0417 0.260102 +79.0542 0.827538 +80.0494 1.591621 +81.0334 0.360146 +81.9871 0.193661 +82.0651 1.136239 +82.995 2.207854 +84.0028 0.249154 +84.0808 2.04887 +85.0107 2.044705 +85.076 3.19712 +88.0308 0.201115 +89.0386 7.530873 +90.0339 2.376418 +90.0464 2.341179 +91.0417 0.894193 +91.0542 3.16928 +92.0495 4.217319 +93.0573 0.838593 +93.9743 0.197835 +94.0649 0.304046 +95.0491 5.422386 +95.9902 3.947108 +96.0028 0.929261 +96.0444 1.96127 +97.0107 0.769688 +99.023 0.621017 +100.0307 0.318343 +101.0386 0.904781 +102.0337 2.003006 +102.0464 19.033737 +103.0416 1.703563 +103.0542 1.36829 +104.0494 4.328712 +105.0447 4.94267 +106.0652 0.99646 +106.9948 0.176793 +108.0028 2.105481 +109.0107 16.094563 +110.006 1.028512 +111.0263 0.227969 +113.0386 1.563299 +114.034 2.238149 +114.0463 1.389954 +115.0542 100 +116.0495 14.392727 +116.0618 1.153709 +117.0573 7.326167 +117.0698 0.706128 +118.0413 0.249903 +118.0525 1.85168 +118.065 1.778187 +119.0491 0.703638 +119.0604 1.570139 +120.0028 1.627602 +120.0443 0.701763 +120.998 0.987278 +121.0108 1.513681 +122.0059 1.839481 +122.0185 7.210098 +123.0135 0.174502 +124.0215 0.199318 +125.0386 4.414017 +126.0339 0.256183 +126.0464 4.744682 +127.0417 25.452506 +127.0542 2.950642 +128.0495 9.830593 +128.062 2.888488 +129.0447 6.259563 +129.0573 2.654163 +130.04 4.016306 +130.0652 1.497974 +131.0605 2.065076 +132.0445 0.170082 +132.057 0.324703 +132.0682 1.025723 +132.9978 0.254765 +133.0521 0.200318 +133.076 0.165698 +134.0058 1.57269 +134.0185 0.85414 +134.06 1.556511 +135.0137 0.283846 +136.0216 1.836648 +137.0171 0.232521 +139.0416 0.172607 +139.0543 0.96218 +140.0495 28.388433 +141.0446 1.006754 +141.0573 8.939459 +142.0527 10.052458 +142.0652 20.373654 +143.0489 0.764281 +143.0605 7.784123 +143.0729 0.797557 +144.0029 0.838154 +144.0443 0.636625 +144.056 0.243706 +144.9982 1.023276 +145.0106 5.283032 +145.0648 2.744064 +145.0761 0.287005 +146.006 12.986548 +146.0185 39.939028 +146.06 2.804673 +147.0138 2.6027 +147.0553 0.323198 +148.0215 1.36454 +149.0055 1.222241 +149.0169 0.149453 +149.0296 0.227807 +150.0135 3.332417 +151.0417 0.822194 +152.0495 8.818275 +153.0448 8.666718 +153.0573 14.000715 +154.04 0.871367 +154.0526 12.252735 +154.0651 14.743101 +155.0604 14.171811 +156.0682 1.40833 +157.0524 0.761338 +157.076 0.948358 +158.0186 2.062092 +158.0474 0.728949 +159.0137 0.923208 +159.026 1.624988 +159.0554 0.346566 +160.0218 1.745139 +160.0341 4.560793 +160.0757 2.078699 +161.0168 1.22499 +162.0125 0.202838 +162.0373 0.204855 +165.0449 1.935087 +165.057 0.291852 +166.0526 1.97197 +166.0648 1.826615 +167.0604 6.677182 +167.0727 2.634007 +168.0682 29.889597 +169.076 28.752765 +170.0059 9.846249 +170.0601 15.864575 +171.0137 19.795962 +171.0551 2.720003 +172.0215 5.191603 +173.0169 2.911912 +173.0292 3.028951 +174.0247 2.195729 +175.0087 1.717129 +177.0569 0.201465 +178.0528 1.333761 +178.0653 0.777705 +179.0604 87.984822 +180.0558 7.796246 +180.0681 9.893605 +181.0633 0.544205 +181.076 8.559284 +182.0715 1.730811 +182.0839 1.355435 +183.014 0.16996 +183.0794 1.03776 +183.0917 0.683008 +184.0216 4.254918 +184.0873 0.344887 +185.0163 0.784483 +185.0294 14.468147 +185.0711 1.650382 +186.0368 19.885598 +187.0325 0.718939 +187.045 1.798546 +188.0164 0.598368 +189.0242 3.335765 +191.06 0.201805 +192.0683 1.772789 +193.0636 1.372886 +193.076 3.103602 +194.0714 10.81094 +195.0791 1.965734 +195.0917 3.121853 +196.0217 1.017465 +196.087 2.960512 +197.0169 29.680355 +197.0709 1.639545 +198.0247 73.841672 +199.0326 1.111055 +199.0452 1.811381 +199.0866 0.93981 +200.0404 1.183911 +200.0528 0.685103 +201.0482 1.643012 +202.0319 1.241168 +203.0599 0.157533 +205.0762 2.753222 +206.0712 2.62745 +206.084 1.375464 +207.0792 8.925424 +208.0871 2.200261 +209.0952 0.169523 +210.0245 0.748808 +210.037 0.235498 +210.1026 0.180291 +211.0325 32.593366 +212.0403 9.784862 +213.0481 4.789478 +214.0558 0.676849 +218.0716 0.159138 +219.0792 0.959878 +220.0871 5.398443 +221.0949 1.636637 +222.1026 5.319211 +223.0325 1.009071 +224.0405 1.978493 +225.048 2.472355 +226.0432 0.942786 +226.0558 1.134407 +227.0637 0.890843 +228.0588 0.213751 +232.0867 0.360964 +233.0952 0.23842 +237.0481 1.520815 +238.0434 0.724568 +238.0559 0.714508 +239.0511 1.309363 +239.0636 0.693821 +240.059 2.428131 +252.0586 0.223322 +254.0746 0.603001 +266.075 0.190451 + +# SampleName = Paclobutrazole +# InChI = InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 +# InChIKey = RMOGWMIKYWRTKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03406000001859866 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1368 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100000100011001100000001110111000000010010101101000111010011110111111000000000000000000000000000 +53.0022 0.180959 +53.0386 0.193181 +55.0543 0.159523 +57.0699 1.203969 +59.0492 1.088964 +63.0229 0.135531 +67.0542 0.13429 +69.0699 1.777408 +70.04 100 +77.0385 0.288501 +87.0805 0.299445 +89.0386 2.33531 +90.0465 0.518594 +91.0542 0.519686 +95.0492 0.665747 +98.9997 1.145507 +102.0464 0.681973 +103.0542 2.160104 +104.0621 0.198857 +105.0448 0.388548 +113.0153 0.276212 +115.0543 0.61591 +116.0621 0.456815 +125.0153 17.474715 +128.062 0.357317 +129.0448 0.306598 +129.0699 0.85049 +130.0778 1.29091 +137.0153 0.475806 +139.031 0.401242 +143.0856 0.101538 +151.0311 0.12414 + +# SampleName = Paclobutrazole +# InChI = InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 +# InChIKey = RMOGWMIKYWRTKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03406000001859866 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1368 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100000100011001100000001110111000000010010101101000111010011110111111000000000000000000000000000 +53.0022 0.109158 +55.0543 0.239924 +57.0699 1.704835 +59.0492 0.964001 +69.0699 2.602011 +70.04 100 +71.0855 0.105426 +77.0385 0.1212 +87.0805 0.793362 +89.0386 0.744987 +90.0465 0.103097 +91.0543 0.445859 +95.0491 0.359105 +98.9997 0.235945 +102.0464 0.312627 +103.0542 1.965856 +105.0449 0.179361 +113.0153 0.385052 +115.0543 0.238561 +116.0621 0.362049 +125.0153 16.235469 +128.0621 0.142728 +129.0699 0.65748 +130.0778 1.422007 +137.0154 0.625902 +139.031 1.021871 +141.0103 0.170363 +151.031 0.219242 +164.0707 0.10216 +165.0467 0.727774 + +# SampleName = Fenthion-sulfoxide +# InChI = InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 +# InChIKey = DLAPIMGBBDILHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.013589999980467837 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0222 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000000011100100100000100000001000000100001000000001000100000110000000000101100100000000011011010111010000101101111000000000000000000000000000 +53.0385 0.102025 +64.9786 0.120344 +77.0385 0.399805 +78.0464 1.894623 +78.9943 2.616665 +79.0542 0.738975 +80.0621 0.150054 +90.0464 0.45204 +91.0542 1.998579 +92.0621 0.608159 +93.0101 10.349282 +95.0491 0.377545 +103.0542 0.223154 +104.0621 11.007436 +105.0699 20.430755 +107.0492 0.792356 +108.0568 0.152004 +109.0045 1.72282 +109.0106 1.64228 +110.0128 0.529076 +110.0184 1.573024 +111.0263 10.071529 +112.9997 0.61338 +117.0697 0.10289 +119.0859 0.216927 +121.0105 1.40504 +121.0649 2.019726 +122.0185 2.140341 +122.0727 1.1176 +123.0263 2.748287 +124.0342 1.120479 +124.9822 10.00903 +127.0155 91.955538 +127.9749 0.283986 +134.0186 2.245838 +135.0263 4.87098 +136.0342 4.477466 +136.052 0.734035 +137.0056 2.045994 +137.042 7.038467 +138.0135 5.306685 +138.0498 2.286788 +139.0213 13.732259 +140.0291 0.12122 +140.9827 0.156045 +141.0312 0.31807 +141.9848 1.227272 +141.9907 0.932956 +142.9928 17.127555 +149.042 0.350028 +150.0498 0.276402 +151.0577 3.721683 +151.975 0.720749 +152.0291 0.250933 +152.9828 11.642438 +153.0369 1.39886 +153.9906 22.482105 +154.0447 6.987816 +154.9983 0.488647 +155.0161 0.883722 +156.0062 0.337983 +157.0082 0.29655 +165.9907 2.120718 +166.9985 3.835251 +168.0062 2.431445 +168.0604 0.693585 +168.9778 1.712036 +168.9866 0.733244 +169.0141 7.302396 +169.9855 14.238886 +170.0219 14.045479 +170.9933 4.58157 +184.001 0.375228 +184.0375 1.955076 +185.0091 0.970134 +185.0361 0.262104 +186.0169 3.839 +186.9978 0.112241 +199.052 4.873963 +200.0056 11.732273 +201.0135 0.69714 +201.0403 1.655557 +202.9925 0.103763 +204.9542 0.119534 +213.0135 0.118262 +214.9932 0.553318 +215.9467 0.549041 +216.0009 0.45768 +217.0085 1.569404 +217.0627 0.734947 +217.9619 0.147585 +218.0166 0.391154 +219.024 0.623908 +229.0085 2.175327 +229.9622 1.485624 +230.0164 0.12673 +230.9702 0.581245 +231.024 2.198611 +231.9779 3.570037 +232.0319 32.215344 +232.9495 0.242711 +232.9856 0.324683 +233.0397 0.840578 +245.0398 4.787906 +245.9933 2.558552 +246.9648 6.545962 +247.019 1.400586 +247.9727 5.347777 +248.9805 1.099515 +249.9885 1.961411 +261.9883 21.733395 +262.9961 14.590235 +264.004 7.601141 +264.0208 0.558424 +264.9753 3.409536 +265.9829 0.869066 +278.0197 41.280479 +279.9989 100 +281.0067 0.675296 +295.0224 4.604346 + +# SampleName = 7-amino-flunitrazepam +# InChI = InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3 +# InChIKey = LTCDLGUFORGHGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03371200000401586 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1194 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000000000010000000000001001110001101000011010000110001010011100011011110010100001111011000111100101101111010111111000000000000000000000000000 +93.0571 0.158473 +94.0649 0.470061 +106.0649 0.599876 +107.0728 0.28842 +108.0806 0.2628 +109.0446 0.342753 +120.0443 0.120119 +120.068 0.146788 +121.0759 0.565463 +122.0399 0.715496 +123.0238 5.763666 +124.0556 0.108051 +131.0602 1.241962 +132.0442 0.612063 +132.0678 0.186819 +133.0758 0.731813 +134.0398 0.162201 +135.0914 46.644499 +136.0555 0.155027 +145.0757 0.229874 +146.0598 1.815013 +146.0709 0.43338 +146.0835 0.120457 +147.0789 0.789021 +148.0628 10.972211 +149.0707 0.140899 +160.0866 0.704863 +161.0707 4.769818 +161.0943 0.733946 +162.0348 0.262455 +163.0863 10.944502 +180.0804 0.380372 +183.0599 0.128193 +195.0912 0.803696 +198.0704 0.20749 +200.0867 0.298316 +206.0837 0.310194 +207.0914 3.520699 +208.0992 1.872905 +209.1072 0.576192 +210.0711 0.979586 +211.0789 0.691981 +214.0661 0.114535 +215.0976 2.533587 +219.0912 0.58207 +220.0863 0.152428 +220.099 0.116004 +221.0946 0.212332 +225.0819 1.348282 +226.0897 8.43905 +227.0976 26.768943 +229.1132 1.071333 +234.1025 0.184554 +236.1179 11.602994 +237.1018 0.171991 +239.0974 0.908796 +240.0927 3.261469 +240.1053 0.771993 +241.1006 2.938281 +242.1083 0.462419 +247.0865 0.145334 +249.0894 0.17235 +253.0766 0.167224 +254.1083 3.788336 +255.0926 0.615032 +255.1161 0.656182 +256.124 23.528673 +257.1078 0.158569 +264.1127 9.660345 +268.0873 0.163552 +269.0955 0.967674 +284.1188 100 + +# SampleName = Tetraconazole +# InChI = InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 +# InChIKey = LQDARGUHUSPFNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0062120000734466885 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.0288 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000101100100100110101100000001110111000000010011000101000101001011110011111000000000000000000000000000 +59.0291 0.123172 +70.0399 51.749733 +89.0381 0.12001 +149.0153 2.925545 +150.0231 6.200989 +158.9762 100 +176.9669 1.691291 +184.992 4.218019 +204.9982 0.911097 +372.0288 0.427561 + +# SampleName = Tetraconazole +# InChI = InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 +# InChIKey = LQDARGUHUSPFNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0062120000734466885 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.0288 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000101100100100110101100000001110111000000010011000101000101001011110011111000000000000000000000000000 +51.0041 3.146885 +61.0073 0.305057 +62.0151 1.89379 +63.0229 8.14419 +64.0307 0.339252 +65.0386 0.875385 +70.04 70.801689 +71.976 0.10577 +72.9839 27.467377 +74.9995 1.377593 +76.0307 0.157458 +79.0179 0.119275 +82.945 1.245957 +83.0291 0.120067 +87.0229 1.226523 +88.0307 4.57297 +89.0386 100 +90.0464 0.84848 +92.0256 0.438223 +93.0336 0.575421 +95.0491 0.154008 +96.984 10.287894 +98.9996 42.647244 +100.0074 0.51839 +103.0542 0.152907 +106.945 0.523924 +107.0292 1.555067 +108.9607 0.375167 +113.0385 1.108037 +114.0465 1.795022 +115.0542 36.626798 +116.9901 0.380484 +118.0413 0.437598 +120.0206 0.877028 +122.9996 98.995001 +124.0075 33.174681 +125.0155 0.624502 +128.0023 0.155162 +132.057 1.106225 +132.9606 19.503437 +133.0448 1.680977 +139.0057 0.10348 +140.9903 0.788685 +141.9982 0.438366 +149.0153 3.288551 +155.9972 0.525447 +158.9763 58.619188 +176.9668 1.213315 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1343 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +50.0151 5.432274 +51.023 5.537329 +52.0182 0.805605 +53.0022 5.85532 +53.0386 5.530132 +53.9975 1.579137 +54.01 0.188259 +55.0179 0.803423 +56.0495 14.52599 +58.0651 0.95964 +61.0071 0.200506 +62.0151 0.456531 +63.0229 2.572275 +65.0022 0.38863 +65.0386 1.426308 +66.0464 0.838246 +67.0542 0.78734 +67.9893 0.856053 +69.0699 3.854276 +70.0651 20.955965 +71.073 10.721418 +74.0151 7.862622 +75.0229 100 +76.0181 1.567787 +76.0307 3.772595 +77.0021 1.101992 +77.0385 13.206365 +78.0087 0.251611 +78.0339 0.559643 +78.0464 2.769754 +79.0176 0.362877 +79.0417 0.195859 +81.0336 0.797588 +86.0964 0.684538 +87.0229 0.157434 +88.018 0.124506 +89.0386 16.384079 +90.0339 0.44735 +90.0464 2.998999 +91.0543 10.129751 +94.0415 0.251215 +95.0492 18.265163 +98.0151 0.153753 +99.0104 0.478719 +99.023 3.214662 +100.0182 6.125144 +100.0308 5.293398 +101.0387 27.783534 +102.0339 4.340994 +102.0464 9.258611 +103.0416 2.241635 +103.0542 1.765862 +104.0257 0.149259 +105.0336 0.781472 +105.0448 12.366593 +113.0386 0.458813 +114.034 0.115866 +115.0543 5.567816 +116.0495 7.911337 +117.0573 0.782157 +118.0289 0.454389 +118.0414 0.586197 +119.0492 24.921009 +120.0444 1.291034 +125.0389 0.486771 +126.0339 6.677419 +127.0417 35.201704 +128.0495 38.1614 +129.0448 84.548824 +129.0573 5.055734 +130.0401 5.86908 +130.0653 0.989017 +133.0523 0.129785 +134.0602 0.201888 +139.0544 0.43529 +140.0495 2.262358 +141.0573 0.242746 +142.0527 0.679639 +142.0654 0.195895 +144.0445 2.594183 +145.0521 0.510143 +145.0648 0.138452 +146.0601 28.405928 +152.0496 0.220152 +152.0623 0.529033 +153.0448 13.354862 +154.0401 12.728769 +154.0527 1.656802 +154.0651 1.139806 +155.0603 1.875379 +160.0757 0.204303 +161.0472 0.747695 +164.0496 0.131514 +166.0652 0.149392 +167.073 0.564911 +168.0684 0.474941 +169.0648 0.39214 +170.06 0.416159 +171.0553 1.878014 +178.065 0.790988 +179.0604 0.22782 +179.0732 0.177436 +180.0805 0.402821 +181.0396 0.203411 +181.0766 0.822001 +185.0714 0.121656 +191.0723 0.151946 +205.0762 0.209166 + +# SampleName = Thiram +# InChI = InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 +# InChIKey = KUAZQDVKQLNFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008383999983152535 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.9956 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000010000000000000000000100000110000001000110100001000000000000100000100000000010100000000000000001100000110000001010110000000000000000000000000000000 +56.0495 0.670251 +58.0651 0.492093 +61.0106 0.176802 +63.9435 0.126349 +69.0698 0.100712 +71.9901 0.120059 +72.998 1.262528 +76.0215 1.876866 +76.9513 0.395481 +81.0699 0.133925 +88.0215 100 +119.9936 62.028396 +151.9656 0.207988 +195.9377 0.161708 + +# SampleName = Thiram +# InChI = InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 +# InChIKey = KUAZQDVKQLNFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008383999983152535 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.9956 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000010000000000000000000100000110000001000110100001000000000000100000100000000010100000000000000001100000110000001010110000000000000000000000000000000 +55.0542 0.167019 +56.0495 7.822327 +58.0651 0.647676 +60.998 0.903448 +61.0106 1.856354 +63.9436 0.245771 +67.0542 0.101883 +71.9902 3.107412 +72.998 27.272461 +76.0215 19.631704 +76.9514 2.144583 +79.0542 0.181332 +81.0697 0.16044 +88.0215 100 +95.0491 0.223928 +119.9936 9.982769 + +# SampleName = Olanzapine +# InChI = InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 +# InChIKey = WXPNDRBBWZMPQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04364000000123269 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1481 +# NumPeaks = 190 +# MolecularFingerPrint = 000000000000000000101000010000000001010000001010010000000000010000000000001111111010110101101001011110001000001100110111110010011000101011000101101111101011010111101000000000000000000000000000 +53.0386 0.242881 +55.0542 0.630952 +56.0495 1.18953 +58.0651 7.978719 +58.995 0.724747 +65.0385 0.917695 +67.0416 0.249526 +68.0494 0.329332 +68.9793 0.105489 +69.0572 0.53922 +70.065 0.499281 +70.995 1.119593 +72.0808 0.588599 +77.0383 0.108051 +78.0337 0.11919 +79.0542 0.451618 +80.0494 0.129863 +82.0651 1.27663 +82.995 0.284663 +83.0603 0.124974 +84.0808 23.686524 +85.0106 0.327744 +85.076 2.832835 +90.0339 0.23433 +91.0543 0.102248 +92.0495 2.385896 +93.0574 0.336362 +94.0652 0.639586 +95.049 0.104572 +96.0442 0.101327 +97.0107 0.137808 +99.0916 0.10047 +101.1072 0.439287 +104.0494 1.06761 +105.0448 0.113689 +106.0651 1.581448 +107.0603 0.228511 +109.0106 0.891156 +110.0059 1.030341 +111.0262 0.294501 +115.0542 2.68611 +116.0494 0.603819 +117.0573 1.754815 +117.0698 0.115349 +118.0525 0.393147 +118.0651 0.455882 +119.0604 1.270498 +120.0806 0.577927 +123.0136 0.137941 +128.0494 0.373758 +128.0622 0.306069 +129.0447 0.271812 +130.0652 0.320968 +131.0604 0.335506 +132.0682 1.482269 +133.0761 1.17572 +134.0599 0.439407 +136.0216 0.317192 +137.0168 0.110567 +140.0496 0.881235 +142.0652 3.172533 +143.0603 0.570099 +143.0731 0.345935 +144.0553 0.122333 +145.0762 0.135832 +146.006 0.356675 +146.0185 0.912622 +148.0215 0.524059 +150.0248 0.14285 +150.0372 0.266428 +151.0323 0.141553 +152.0497 0.311573 +153.0573 0.713295 +154.0525 0.133989 +154.0651 1.52221 +155.0603 2.344219 +155.0731 0.394661 +156.0682 0.322188 +157.0759 0.259906 +158.0837 0.331204 +159.0262 0.257573 +160.0344 0.111923 +160.0757 0.388971 +160.0866 0.112655 +161.0167 0.144358 +166.0651 0.340921 +167.0604 1.423316 +167.0727 0.239016 +168.0682 1.995271 +169.076 44.568399 +170.0602 0.362359 +170.0837 0.405632 +171.0136 0.547792 +172.0214 0.318558 +173.0169 3.72513 +173.0292 1.980777 +174.0248 0.528476 +177.0478 0.124191 +179.0604 12.83435 +180.0682 32.604613 +181.076 2.174147 +182.0717 0.597556 +182.0838 1.506369 +183.0792 0.815049 +183.0918 0.748634 +184.087 1.092457 +185.0165 0.130872 +185.0295 0.890044 +185.071 1.525285 +186.0372 22.925454 +187.0327 0.516005 +187.0451 1.208363 +189.0246 0.120623 +192.0684 0.104523 +193.0759 0.588607 +194.0714 1.893427 +194.0839 0.65037 +195.0792 9.135681 +195.0918 1.403519 +196.0217 0.302168 +196.0871 2.8084 +196.0995 1.225356 +197.0168 0.552097 +197.0294 0.385454 +197.0711 0.351839 +197.0948 0.650204 +197.1073 0.323029 +198.0246 100 +199.045 0.798993 +199.0868 0.468488 +200.0403 0.6954 +200.0529 1.908901 +201.0481 2.621049 +202.0326 0.111844 +205.0762 0.399805 +206.0716 0.347513 +206.0838 0.76372 +207.0792 1.125703 +207.0915 0.33239 +208.087 2.038105 +209.0949 0.773347 +210.1026 0.396898 +211.0325 3.036367 +212.0403 25.44922 +213.0481 30.350122 +214.0559 3.24654 +215.0638 1.825027 +220.0869 1.803804 +221.0948 1.124559 +221.1072 0.364536 +222.1026 20.689062 +223.1104 5.702049 +224.0402 1.249838 +224.1182 4.836084 +225.0481 1.380024 +226.0435 1.131803 +226.0559 3.628792 +227.0518 0.372652 +227.0637 5.334978 +228.0591 3.537268 +228.0714 0.595843 +229.0432 0.260949 +229.067 0.550256 +229.0794 1.043488 +230.0742 0.27434 +233.0947 0.129404 +234.1024 0.48176 +237.0482 0.239753 +238.0444 0.136822 +238.0556 0.810421 +239.0511 0.322644 +239.0636 3.981144 +240.0592 4.976193 +240.0714 0.547597 +241.0668 4.605854 +241.0788 0.248417 +242.0747 0.45173 +248.1183 1.48068 +249.1263 0.233091 +250.1339 1.247973 +252.059 0.46161 +253.0667 0.362827 +253.0798 0.233062 +254.0746 2.546304 +255.0827 1.187294 +256.0903 37.428697 +266.0747 1.287751 +267.0826 0.354693 +280.0904 0.409065 +282.106 6.718818 + +# SampleName = Ronidazole +# InChI = InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) +# InChIKey = PQFRTXSWDXZRRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030735999985154194 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0618 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000010000100000000000010000001010000110001011110010100001001111100001000100111100011011111101000110101111110101010101101011111111011000000000000000000000000000 +52.0183 22.943112 +53.0261 19.946375 +54.0339 73.748852 +55.0417 100 +56.0131 1.118489 +66.0339 76.289402 +67.0417 21.671981 +69.0447 1.078272 +79.0291 1.02582 +81.0448 0.753321 +83.0604 0.271074 +94.0525 0.479352 + +# SampleName = Rifaximin +# InChI = InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) +# InChIKey = NZCRJKRKKOLAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01654800007599988 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.3451 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010010001000000011000001000111110010100010011011111010001000010110001011111011100010001110111111110111010101111111111000000000000000000000000000 +59.0138 11.459631 +83.0503 0.960733 +85.0295 0.738001 +111.0453 0.207369 +121.0658 0.527705 +123.0816 8.194055 +125.0607 3.398825 +136.0766 1.936807 +151.0764 3.122631 +164.0717 3.630465 +293.0944 0.196395 +306.0885 1.202881 +307.0959 0.181089 +308.1041 3.010586 +320.1035 0.182338 +332.1036 0.182766 +333.0754 1.071281 +333.1125 0.159642 +334.083 0.688439 +345.0876 0.541791 +346.0964 3.127639 +347.1037 47.293107 +348.0996 0.456703 +358.0833 0.227775 +359.0903 3.048674 +360.099 100 +361.1067 18.715924 +362.1146 9.123257 +370.1206 0.206452 +373.1052 0.966912 +374.1139 0.475549 +386.0778 5.915504 +387.0857 14.273321 +388.0937 6.05164 +389.1016 0.263498 +393.0967 1.332612 +402.109 1.790728 +403.1164 0.912747 +404.1249 0.906962 +410.1497 0.285029 +419.0751 0.160779 +429.0972 0.646593 +438.1811 0.128359 +439.1665 0.645349 +440.1975 1.1514 +441.133 1.284142 +442.1418 0.176508 +452.1253 0.184668 +454.1409 13.880766 +458.1727 0.24163 +464.1604 0.488031 +468.1922 1.451061 +482.172 76.186821 +483.179 1.710282 +484.1884 2.486781 +510.1668 3.848926 +512.1823 5.196727 +515.1704 1.186251 +692.2976 21.701744 +724.3237 31.31664 +784.3448 56.022746 + +# SampleName = Triallate +# InChI = InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 +# InChIKey = MWBPRDONLNQCFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000041674386 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.0091 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000010000000000000000000000000010100001000100100000000001000100110010100001000010000000000010001001000000110001111010110010000000000000000000000000000 +53.0022 0.556632 +53.9974 0.119857 +55.0541 0.119185 +58.0651 2.892347 +60.984 0.914923 +62.9632 0.16629 +65.0386 0.173219 +68.9793 0.67811 +72.9839 0.176773 +78.9403 1.19131 +78.9945 0.129238 +80.956 0.115285 +82.9449 100 +91.0543 0.465149 +96.9607 2.524935 +104.956 0.919057 +106.945 1.436724 +116.9062 0.207503 +118.0323 0.161832 +142.9217 3.670423 + +# SampleName = Ronidazole +# InChI = InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) +# InChIKey = PQFRTXSWDXZRRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030735999985154194 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0618 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000010000100000000000010000001010000110001011110010100001001111100001000100111100011011111101000110101111110101010101101011111111011000000000000000000000000000 +52.0183 5.2734 +53.0261 9.38405 +54.0339 41.724784 +55.0417 100 +56.0131 0.566622 +66.0339 26.374027 +67.0417 23.65664 +68.0369 0.23419 +69.0447 0.456636 +79.0291 0.79804 +81.0447 0.192185 +83.0605 0.150453 +94.0526 3.793241 +97.0395 0.121419 + +# SampleName = Nortriptyline +# InChI = InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 +# InChIKey = PHVGLTMQBUFIQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999994966376 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1747 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000000100000100010000001000001110011000001100110100010010000000000001000001101101101011010111101000000000000000000000000000 +50.0151 14.549626 +51.0229 16.739105 +53.0022 4.292044 +53.0386 8.480006 +53.9975 0.828269 +54.0339 3.052341 +55.0179 0.29522 +55.0416 1.407425 +56.0495 0.754585 +61.0073 1.526502 +62.0151 5.017865 +63.0229 25.527222 +65.0386 100 +70.0651 2.306456 +74.015 3.395081 +75.0229 7.967361 +76.0307 3.682175 +77.0385 20.771943 +78.0464 11.529036 +79.0542 4.611142 +81.0335 1.350551 +86.0151 1.021154 +87.0229 3.308307 +88.0307 0.961086 +89.0386 29.824071 +91.0542 57.040807 +94.0413 0.212736 +95.0491 28.81092 +98.0151 1.151797 +101.0386 0.797529 +102.0464 21.142679 +103.0542 3.286023 +105.0447 18.453279 +113.0386 2.920721 +114.0464 1.092626 +115.0542 81.067501 +116.0622 1.025233 +119.0491 0.689053 +125.0386 1.183199 +126.0464 13.614699 +127.0542 8.604266 +128.062 38.060975 +129.0447 1.996626 +139.0542 18.331535 +140.062 0.239049 +141.0696 1.514533 +145.0648 3.649224 +149.0385 1.136818 +150.0464 16.020792 +151.0542 9.531288 +152.0621 51.396584 +153.07 1.175497 +155.0604 7.705452 +162.0465 1.618591 +163.0542 29.65093 +164.062 11.671387 +165.0699 23.56637 +168.0571 3.722625 +169.0648 19.669308 +174.0463 2.56245 +175.0541 2.084485 +176.0621 40.50358 +177.0699 7.763194 +178.0777 7.492766 +179.0603 7.79887 +187.0542 18.115415 +188.062 11.61328 +189.0699 76.76778 +190.0778 1.321299 +191.086 0.286035 +192.0571 3.883416 +193.065 3.189666 +196.0518 1.339779 +199.054 1.575961 +200.0621 63.38761 +201.0699 26.40789 +202.0777 60.87688 +205.0649 7.365061 +213.0699 22.057208 +214.0778 3.467921 +215.0856 23.872795 +219.0805 10.572439 +220.0518 1.19055 +226.0777 0.343755 +229.0758 1.633052 + +# SampleName = Triallate +# InChI = InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 +# InChIKey = MWBPRDONLNQCFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000041674386 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.0091 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000010000000000000000000000000010100001000100100000000001000100110010100001000010000000000010001001000000110001111010110010000000000000000000000000000 +53.0022 0.67669 +58.0651 0.940518 +60.984 1.876497 +62.9632 2.032043 +65.0386 0.380352 +68.9793 1.216466 +69.9871 0.192011 +70.9683 0.461447 +71.9761 0.564794 +72.9839 2.197082 +78.9403 1.548698 +81.9371 0.489412 +82.945 100 +88.9789 0.212088 +91.0543 0.193859 +96.9608 0.389206 +104.9561 0.16759 +106.945 2.221191 +116.906 0.572515 + +# SampleName = 7-amino-flunitrazepam +# InChI = InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3 +# InChIKey = LTCDLGUFORGHGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03371200000401586 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1194 +# NumPeaks = 132 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000000000010000000000001001110001101000011010000110001010011100011011110010100001111011000111100101101111010111111000000000000000000000000000 +58.0286 0.522328 +68.0493 0.285093 +77.0382 0.180098 +79.054 0.541209 +80.0493 0.361689 +92.0493 0.357535 +93.0572 3.025149 +94.065 4.370528 +95.0602 0.277089 +96.0679 0.246696 +104.0492 1.384624 +105.0446 0.187969 +105.0571 0.680372 +106.0649 5.039915 +107.0601 0.283943 +107.0727 5.320937 +108.0806 4.258022 +109.0447 2.028693 +116.0494 0.471684 +117.0572 0.600852 +118.0649 1.092838 +119.0601 0.941682 +119.0727 0.240271 +120.0443 0.473517 +120.068 2.700128 +121.0758 2.586441 +122.0399 2.434223 +123.0238 5.353109 +124.0554 0.274014 +130.0399 0.400895 +131.0602 7.919053 +132.0442 1.568926 +132.068 2.233768 +133.0758 4.268296 +134.0398 1.197654 +134.0599 0.716717 +134.0835 0.409047 +135.0914 100 +136.0556 0.716112 +143.0602 0.341228 +144.0555 0.213502 +145.0758 0.539413 +146.0598 2.708325 +146.071 2.495777 +146.0834 0.373895 +147.0676 0.24183 +147.0789 2.082637 +148.0628 18.564062 +149.0707 1.173448 +153.0697 0.252447 +158.0711 1.004392 +160.0866 2.54546 +161.0635 0.893975 +161.0706 6.8567 +161.0944 1.317319 +162.0349 0.357128 +162.0784 0.351072 +163.0863 4.921508 +165.0696 0.236315 +166.0649 0.212399 +167.0726 0.305377 +168.0805 0.429902 +174.0711 0.465026 +178.0651 0.314472 +180.0805 3.835141 +181.0881 1.018856 +183.0602 2.155585 +185.0631 0.307612 +186.0706 0.198186 +187.0792 0.620522 +188.0866 0.344722 +190.0651 0.525659 +192.0675 0.189457 +192.0804 0.345268 +193.0753 0.374806 +194.0834 0.370994 +195.0914 4.394229 +198.071 2.093682 +199.0789 0.110975 +200.0867 2.281775 +205.0759 0.855422 +206.0836 3.252641 +207.0914 11.329944 +208.0992 7.326084 +209.0634 0.693259 +209.107 2.522071 +210.0711 7.017917 +211.0788 6.345912 +212.0739 0.386398 +212.0866 0.6979 +213.0818 0.292089 +214.066 0.317612 +215.0977 6.903545 +219.0914 2.557 +220.0865 1.479487 +220.0989 0.643587 +221.0943 2.183744 +222.0709 0.234502 +222.102 0.167643 +223.066 0.182661 +224.0741 0.701768 +225.0819 3.635108 +226.0898 33.542209 +227.0976 35.836524 +228.0817 0.853204 +229.1132 2.94683 +234.1021 1.254459 +235.11 0.34228 +236.1179 11.700827 +237.0822 0.178034 +237.1019 0.283878 +238.0769 0.72217 +238.0895 0.284355 +239.085 0.261083 +239.0974 1.945306 +240.0927 17.447869 +240.1052 3.450086 +241.1006 7.377791 +242.0846 0.177734 +242.1079 0.404269 +247.0861 0.303746 +249.0894 0.819791 +250.0972 0.182974 +254.0846 0.699738 +254.1083 8.087706 +255.0926 0.913774 +255.116 1.371958 +256.124 10.906487 +264.1127 3.382467 +268.0877 0.711457 +269.0955 0.545271 +284.1189 13.525911 + +# SampleName = Ronidazole +# InChI = InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) +# InChIKey = PQFRTXSWDXZRRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030735999985154194 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0618 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000010000100000000000010000001010000110001011110010100001001111100001000100111100011011111101000110101111110101010101101011111111011000000000000000000000000000 +52.0183 48.866975 +53.0261 16.313441 +54.0339 73.643552 +55.0417 61.274863 +56.0132 0.669131 +66.0339 100 +67.0417 9.60761 +69.0447 1.763873 +79.029 0.358675 +81.0447 0.702385 +97.0398 0.367126 + +# SampleName = Paclobutrazole +# InChI = InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 +# InChIKey = RMOGWMIKYWRTKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03406000001859866 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1368 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100000100011001100000001110111000000010010101101000111010011110111111000000000000000000000000000 +57.0699 2.768989 +59.0492 0.305686 +69.0699 0.250435 +70.04 100 +71.0855 0.498121 +83.0855 0.205674 +87.0805 2.261094 +113.0961 0.330046 +125.0153 1.560995 +139.031 1.604625 +141.0102 0.216901 +151.031 0.32947 +155.0258 0.423327 +165.0466 1.99586 +207.0937 2.090697 +294.1368 22.257487 + +# SampleName = Triallate +# InChI = InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 +# InChIKey = MWBPRDONLNQCFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000041674386 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.0091 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000010000000000000000000000000010100001000100100000000001000100110010100001000010000000000010001001000000110001111010110010000000000000000000000000000 +53.0022 1.299585 +53.9975 0.250665 +55.0543 0.293705 +57.0698 0.170977 +58.0651 3.873202 +69.0698 1.993992 +72.9838 0.153849 +78.9403 0.738625 +80.0494 0.107465 +80.956 0.595146 +82.9449 25.341376 +86.06 7.249026 +88.0756 0.108266 +91.0542 0.979038 +96.9607 2.064208 +104.956 1.081208 +111.1168 0.16859 +118.0321 1.178077 +128.107 0.184465 +140.9327 8.204668 +142.9217 100 +160.0791 0.664211 +176.9092 0.241558 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1197 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +223.0752 2.66758 +266.1299 100 +310.12 19.579956 + +# SampleName = Fenthion-sulfoxide +# InChI = InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 +# InChIKey = DLAPIMGBBDILHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.013589999980467837 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0222 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000000011100100100000100000001000000100001000000001000100000110000000000101100100000000011011010111010000101101111000000000000000000000000000 +50.0152 30.746472 +51.023 59.891288 +52.0308 8.377338 +53.0023 4.684355 +53.0386 21.634575 +53.9975 0.658436 +55.0179 1.695511 +57.9872 8.911543 +58.995 2.976976 +59.9665 12.543478 +61.0073 2.00547 +62.0151 7.300153 +62.0185 2.290954 +62.9453 20.731319 +62.9631 2.2482 +62.9995 13.20906 +63.023 34.387616 +63.9436 2.35598 +64.0307 1.632348 +65.0386 100 +66.0465 46.219955 +67.0544 0.607828 +68.9794 68.452763 +69.9872 3.827573 +70.9951 9.697108 +75.0229 2.317802 +76.0307 3.104458 +77.0386 23.547332 +78.0464 39.180749 +78.9944 31.380813 +79.0542 5.672546 +79.9481 0.622038 +81.0101 1.521575 +81.0336 2.484914 +81.9872 11.149832 +82.9951 1.649865 +84.0029 6.453837 +89.0387 19.600289 +90.0465 1.96382 +91.0543 29.066061 +92.9795 3.486916 +93.0102 2.488417 +94.0414 4.318411 +94.9951 7.09141 +95.0492 48.520005 +96.0029 1.69233 +97.0108 27.837791 +98.9843 4.799395 +100.9515 0.918873 +102.0466 0.482809 +103.0544 2.577929 +105.0448 30.743089 +107.0047 1.655546 +107.0493 1.855004 +108.0029 14.307076 +109.0108 24.213426 +110.0186 6.142786 +115.0547 0.464906 +120.003 0.817171 +121.0108 52.018461 +122.0187 1.739314 +123.0266 0.497908 +127.0155 0.562347 +134.0185 2.981818 +135.0264 1.494854 +137.0059 2.443447 +138.9764 0.416817 +152.9829 9.41863 + +# SampleName = PCP +# InChI = InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H +# InChIKey = IZUPBVBPLAPZRR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.027052000007188326 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.8397 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +262.8397 100 + +# SampleName = Chlortetracycline +# InChI = InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31) +# InChIKey = DHPRQBPJLMKORJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017375999959767796 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.107 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000111011111010101010101011010110011010010001100010110100111111110111110111111111111000000000000000000000000000 +142.0145 1.495633 +169.0618 0.331566 +180.0301 2.184028 +197.0009 1.183694 +209.0931 1.498077 +221.0375 1.844811 +236.0925 0.168325 +263.0473 0.163518 +279.0985 0.492375 +289.0271 0.204091 +307.0377 3.482517 +329.022 0.355578 +345.0528 0.205801 +360.065 0.661144 +371.032 0.52945 +372.101 0.187296 +374.0797 0.171891 +387.0279 0.262294 +388.0961 0.648423 +389.043 2.044541 +390.1105 0.566427 +392.0905 22.507531 +398.08 0.480739 +404.0531 0.269514 +405.122 1.984378 +414.0367 0.145272 +415.0227 2.506546 +415.1061 0.562698 +416.0906 1.403218 +432.0493 3.60173 +434.1011 16.756139 +442.0707 0.136467 +459.0961 3.441713 +460.0806 68.701035 +477.1071 100 +478.0909 1.020392 + +# SampleName = LSD +# InChI = InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 +# InChIKey = VAYOSLLFUXYJDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03842000000986445 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.207 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001100010010110001111001111110001000011101111001110010011000000011001101100111101111010111111000000000000000000000000000 +55.0178 0.956115 +56.0495 1.68584 +68.0494 0.316023 +70.0651 0.594111 +72.0444 8.279387 +72.0807 1.93745 +74.0964 12.473281 +83.0491 0.121399 +86.0964 0.707198 +94.0652 0.251368 +100.0757 1.746629 +115.0542 0.639719 +117.0572 0.102986 +127.054 0.114888 +128.062 0.419158 +128.1069 2.080408 +129.0699 3.632328 +130.0651 0.739192 +139.0544 0.145858 +141.0701 0.764431 +142.0651 0.402215 +144.0808 0.34778 +151.0539 0.293283 +152.062 4.512385 +153.0699 33.986449 +154.0651 8.798131 +155.0728 0.467733 +155.0854 0.972927 +156.0808 3.461613 +163.0542 0.275666 +164.0618 0.707532 +165.0699 5.542304 +166.0654 0.603091 +166.0777 0.417586 +167.073 19.331663 +167.0854 1.550998 +168.057 0.285282 +168.0808 5.693081 +169.065 0.133041 +169.076 0.13481 +169.0888 0.100282 +170.0964 0.358746 +171.0805 0.448672 +177.0703 0.109093 +178.0651 1.601685 +178.0777 0.125569 +179.0729 4.854312 +179.0857 0.305721 +180.0808 100 +181.0648 6.567696 +181.076 2.374728 +181.0885 8.803171 +182.0838 11.298027 +182.0964 9.809333 +183.0801 0.223584 +183.0918 0.122893 +184.0516 0.256107 +190.0651 8.247805 +191.0729 29.906573 +192.0808 22.526364 +193.0761 9.829654 +193.0887 2.301342 +194.0601 1.629497 +194.0839 0.823523 +194.0965 7.436614 +195.0917 0.793357 +195.1043 4.219196 +196.0996 0.762532 +196.1121 2.48342 +197.1073 6.494607 +204.0808 0.287447 +205.0762 1.912801 +206.0602 0.365403 +206.0839 1.995756 +206.0964 0.974657 +207.0681 43.986359 +207.0917 78.272461 +208.0758 32.078091 +208.0995 30.536221 +209.0837 0.148928 +209.1073 1.373794 +210.0912 0.956793 +212.0464 0.110974 +219.0916 0.346028 +220.0758 0.417383 +220.0996 2.643808 +221.1074 10.262105 +222.1151 2.676141 +223.123 14.311221 +224.131 0.141523 +235.0862 0.301582 +236.0941 0.238265 +253.1702 0.112625 +281.164 0.126487 + +# SampleName = Bromuconazole +# InChI = InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +# InChIKey = HJJVPARKXDDIQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044536000075368065 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.9614 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000100001000010011000000001010110010001000000111100100100010101100000001110110011001010011000101000101011011110011111000000000000000000000000000 +70.04 3.099003 +158.976 3.472196 +172.9548 0.230495 +227.0027 0.807382 +306.9288 0.900952 +375.9616 100 + +# SampleName = Fenthion-sulfoxide +# InChI = InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 +# InChIKey = DLAPIMGBBDILHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.013589999980467837 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0222 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000000011100100100000100000001000000100001000000001000100000110000000000101100100000000011011010111010000101101111000000000000000000000000000 +50.0152 3.290561 +50.9995 0.327307 +51.023 4.193537 +52.0308 0.363179 +53.0022 0.332328 +53.0386 6.483569 +55.0179 0.283399 +57.9873 1.036634 +58.9951 0.671394 +59.9665 2.37314 +61.0107 0.247145 +62.0151 0.312615 +62.0185 4.435669 +62.9453 5.523191 +62.9995 7.705836 +63.023 3.570271 +63.9436 1.491614 +64.0308 1.076116 +64.9788 2.56017 +65.0386 24.380002 +66.0464 16.810047 +67.0542 0.846111 +68.9794 9.488157 +69.9872 0.717087 +70.995 2.549282 +75.0231 0.158222 +76.0307 2.163624 +77.0386 9.640817 +78.0464 37.722715 +78.9944 100 +79.0542 9.892711 +79.9481 0.179549 +80.0022 0.232686 +81.01 1.476476 +81.0335 0.902844 +81.0699 0.275722 +81.9872 2.542162 +82.995 0.287363 +84.0029 3.620604 +85.0106 0.816768 +89.0386 12.346748 +90.0465 2.011991 +91.0543 30.937081 +92.0621 1.458169 +93.0101 6.049325 +93.0336 0.504843 +94.0414 6.114655 +94.9951 1.670611 +95.0492 23.640893 +96.0028 2.077765 +97.0053 5.141482 +97.0107 23.815592 +98.0185 2.199589 +98.9843 2.345255 +100.9517 0.197858 +102.0467 0.233491 +103.0543 6.400058 +104.0621 0.323762 +105.0336 1.033093 +105.0448 12.740462 +105.07 4.248503 +106.0415 0.237293 +107.0493 2.711883 +108.0029 9.992649 +109.0108 40.254967 +110.0186 23.991277 +111.0206 0.983748 +111.0264 0.938427 +111.0441 0.211111 +112.9998 2.920331 +119.0608 0.276328 +120.0029 0.26571 +121.0108 37.030467 +122.0186 7.559286 +123.0263 2.628682 +124.0342 0.817272 +124.9822 3.008362 +125.0055 0.212321 +125.042 1.153959 +126.0137 0.278173 +127.0156 34.769434 +128.9771 0.351051 +134.0186 2.728892 +135.0264 6.718009 +136.0343 0.615695 +137.0057 4.16064 +137.042 0.254835 +138.0134 0.787099 +138.967 0.278799 +138.9765 0.295519 +139.0213 0.170526 +139.9749 0.824408 +139.9847 0.181591 +140.9828 4.053696 +142.9928 8.970488 +150.9671 0.206029 +151.975 0.164441 +151.9845 0.227026 +152.9829 26.789402 +153.9906 2.357416 +154.9716 2.567243 +166.9984 0.920744 +167.9794 0.210228 +168.978 1.011138 +168.9873 17.106147 +170.9486 0.612618 +198.9436 0.723277 +202.9931 0.159064 + +# SampleName = Fenthion-sulfoxide +# InChI = InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 +# InChIKey = DLAPIMGBBDILHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.013589999980467837 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0222 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000000011100100100000100000001000000100001000000001000100000110000000000101100100000000011011010111010000101101111000000000000000000000000000 +53.0386 0.905072 +58.995 0.216405 +59.9665 0.196124 +62.0185 1.263978 +62.9453 0.247959 +62.9995 1.061992 +63.9436 0.483083 +64.9787 0.817928 +65.0386 0.493861 +66.0464 1.074207 +67.0543 0.255115 +68.9793 0.177219 +69.9871 0.251509 +77.0385 1.232631 +78.0464 12.084347 +78.9943 32.884661 +80.0021 0.46167 +81.01 0.299641 +84.0029 0.382556 +89.0387 0.872609 +90.0465 1.049319 +91.0543 5.517224 +92.0621 1.335148 +93.0101 5.696018 +93.0336 0.456129 +93.0699 0.485705 +94.0414 1.078137 +94.9892 0.289621 +95.0492 4.094498 +96.0029 0.355141 +97.005 1.386704 +97.0107 1.364505 +98.0186 0.955104 +98.9842 0.379674 +103.0543 1.4425 +104.0257 0.192501 +104.0621 2.989573 +105.0335 0.495683 +105.0448 2.234644 +105.07 9.284303 +107.0492 0.785316 +108.0028 0.937497 +108.0569 0.371239 +109.0053 0.6255 +109.0107 8.413183 +110.0185 7.747803 +111.0204 0.27392 +111.0264 5.049059 +111.0441 0.254801 +112.9999 1.404398 +121.0107 4.554706 +121.0649 1.186278 +122.0186 3.572674 +122.0726 0.507686 +123.0263 3.209282 +124.0343 1.660719 +124.9822 11.19694 +125.0421 0.928563 +126.0135 0.834027 +127.0155 100 +128.9769 0.21265 +134.0186 0.82809 +135.0263 3.136949 +135.9979 0.515976 +136.0343 1.613923 +137.0056 3.82974 +137.042 1.564958 +138.0135 1.365708 +138.0498 0.933704 +139.0213 2.243007 +139.9751 0.198582 +140.9828 1.747494 +141.0313 0.419343 +141.9852 0.104733 +141.9906 2.02396 +142.9928 23.781192 +151.0577 1.142648 +151.975 0.350817 +151.9846 0.149712 +152.9828 16.263476 +153.0369 1.050063 +153.9906 3.528442 +154.0446 0.667658 +154.9717 0.441927 +154.9984 1.358324 +155.0162 0.431091 +157.0085 0.368391 +165.9908 0.223206 +166.9984 0.81431 +167.9699 0.274723 +167.9795 0.526211 +168.0062 0.462512 +168.0603 0.247384 +168.9778 2.074571 +168.9872 7.964926 +169.0141 7.651712 +169.9856 2.318098 +169.995 1.356934 +170.0219 1.196515 +170.9934 0.806387 +184.0376 0.176918 +184.982 0.234047 +185.0362 0.162741 +186.9438 0.212243 +186.9981 0.151844 +198.9439 0.657337 +198.9979 0.174798 +199.0521 0.639726 +200.0057 3.693299 +200.9594 0.524427 +202.9928 0.736691 +213.0135 0.265136 +214.9391 0.100391 +214.9927 0.232088 +215.9465 0.429313 +216.9543 0.22324 +217.0085 0.46462 +218.016 0.157788 +230.9701 0.994749 +231.024 0.404197 +232.0318 0.316211 +245.9932 0.278066 +246.9646 0.180839 +248.9803 0.248499 +262.996 0.770044 + +# SampleName = LSD +# InChI = InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 +# InChIKey = VAYOSLLFUXYJDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03842000000986445 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.207 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001100010010110001111001111110001000011101111001110010011000000011001101100111101111010111111000000000000000000000000000 +56.0494 0.337422 +72.0443 1.883819 +72.0807 1.821804 +74.0964 13.254149 +86.0963 0.178638 +100.0757 4.971702 +128.107 5.162037 +152.0616 0.193847 +153.0699 0.188723 +154.065 0.425913 +156.0808 3.234158 +165.0698 0.148004 +167.0728 0.712224 +168.0807 1.476595 +179.0728 0.194072 +180.0807 39.672482 +181.0648 0.243535 +181.0885 0.59267 +182.0842 0.910444 +182.0964 4.164101 +190.0649 0.564343 +191.0729 1.062097 +192.0807 8.230887 +193.076 0.56204 +193.0886 0.904116 +194.0837 0.38868 +194.0965 2.367642 +195.1043 0.459929 +196.1121 0.996846 +197.1073 12.484018 +206.0969 0.358789 +207.0679 2.406529 +207.0915 2.654445 +208.0757 76.2794 +208.0993 18.421014 +209.1072 0.654572 +210.0913 4.21154 +220.0758 0.840572 +220.0994 0.606946 +221.1073 3.056639 +222.1151 1.073791 +223.123 100 +224.1307 0.741988 +236.0949 0.308929 +251.1179 3.656001 +253.1697 0.754162 +279.1491 0.309959 +281.1649 32.942151 +293.1646 0.360018 +309.1835 1.693015 +324.207 6.994154 + +# SampleName = LSD +# InChI = InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 +# InChIKey = VAYOSLLFUXYJDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03842000000986445 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.207 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001100010010110001111001111110001000011101111001110010011000000011001101100111101111010111111000000000000000000000000000 +72.0443 0.108438 +72.0807 0.510534 +74.0964 5.230398 +100.0756 1.611778 +128.1069 2.228815 +156.0808 0.775015 +168.0807 0.366111 +180.0806 4.02797 +182.0835 0.112232 +182.0964 0.152724 +192.0807 2.573474 +194.0965 0.251697 +197.1073 8.942669 +207.0678 0.163818 +207.0914 0.183044 +208.0757 21.483871 +209.1073 0.182768 +210.0913 1.155786 +220.0753 0.20323 +221.107 0.287024 +222.1149 0.150568 +223.123 48.715173 +224.1303 0.237291 +251.1179 5.165811 +279.1484 0.265424 +281.1648 78.073608 +293.1646 1.828451 +309.1833 2.061223 +324.2069 100 + +# SampleName = LSD +# InChI = InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 +# InChIKey = VAYOSLLFUXYJDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03842000000986445 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.207 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001100010010110001111001111110001000011101111001110010011000000011001101100111101111010111111000000000000000000000000000 +55.0179 0.552007 +56.0495 1.632714 +68.0494 0.284473 +70.0651 0.308864 +72.0443 7.204819 +72.0807 2.771983 +74.0964 16.823931 +83.0491 0.249091 +86.0964 0.289139 +100.0756 5.232662 +128.107 4.483063 +129.0698 1.44172 +130.0651 0.408305 +139.0536 0.143888 +142.0653 0.305977 +144.0809 0.241382 +153.0699 6.249472 +154.0651 3.695794 +155.0729 0.330455 +155.0857 0.133275 +156.0808 4.909285 +165.0699 1.66587 +166.0648 0.332688 +167.0729 7.520833 +167.0855 0.633848 +168.0807 3.835279 +170.0963 0.249987 +178.0646 0.527422 +179.0727 1.159717 +179.0854 0.317025 +180.0807 100 +181.0648 2.978518 +181.0757 0.349845 +181.0885 4.890259 +182.0841 5.408637 +182.0964 13.985536 +183.0803 0.1079 +190.065 4.802751 +191.0729 14.636454 +192.0807 21.879673 +193.0761 4.659921 +193.0886 2.632967 +194.0602 0.962278 +194.0837 1.163799 +194.0964 7.065959 +195.0918 0.499698 +195.1042 3.184166 +196.0994 0.368249 +196.1121 4.751144 +197.1073 12.885429 +205.0757 0.537289 +206.0849 0.633719 +206.0965 1.356331 +207.068 22.714257 +207.0917 31.635367 +208.0758 89.983912 +208.0994 54.193471 +209.1072 1.213441 +210.0913 3.259741 +220.0758 1.237209 +220.0995 1.090151 +221.1073 9.757253 +222.1151 3.557528 +223.123 64.305975 +224.1307 0.704674 +236.0939 0.614729 +251.1182 0.825616 +253.1698 1.20832 +281.1648 4.417031 +309.1825 0.150657 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023631999994222497 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0896 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0444 23.269149 +213.0834 0.693436 +233.0897 100 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014051999983166752 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0528 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +53.0032 0.37375 +57.9756 0.185321 +61.9706 2.130592 +63.9624 6.904951 +65.0033 0.237744 +65.0271 0.170017 +65.9986 0.73843 +66.0111 0.215377 +68.0142 1.170908 +77.0033 2.140957 +77.9655 15.879272 +78.9733 8.433009 +79.9812 13.50276 +81.022 0.841562 +89.0271 0.74588 +90.0349 0.871364 +91.0302 0.596911 +92.0142 2.503661 +92.9981 0.71348 +93.022 1.05444 +93.9603 0.421576 +94.006 0.411922 +94.0298 0.260278 +96.0091 0.144472 +98.9313 0.939928 +103.0301 0.144787 +103.9904 0.650609 +105.022 15.961036 +106.006 4.107732 +107.9913 0.473939 +109.0169 0.450729 +111.9863 0.130614 +112.98 0.46709 +113.9422 0.686106 +114.95 0.436898 +115.0302 0.219695 +116.0505 0.592476 +117.0458 0.184668 +120.0091 0.643466 +120.0329 2.23837 +120.9931 3.857807 +121.017 0.255454 +122.001 0.244636 +122.0248 0.255915 +123.0088 0.166664 +125.0038 1.171119 +126.0116 13.098618 +126.9956 0.186471 +127.9908 0.181539 +128.9748 0.172562 +130.0662 0.776644 +131.025 2.804291 +131.0615 0.378244 +132.0329 33.454466 +132.0818 2.014377 +133.0407 0.185285 +134.0247 0.153051 +140.9986 0.253316 +141.9826 3.372997 +148.0279 8.659145 +151.0068 1.271902 +151.9908 2.559283 +152.989 4.517908 +153.9968 1.329416 +157.0405 0.15546 +167.0017 3.242594 +167.986 0.283202 +168.0096 2.39767 +168.984 0.636732 +169.0175 2.189471 +171.0563 0.281906 +173.0719 1.323725 +178.992 1.942521 +188.9657 100 +189.9735 11.061675 +194.9869 0.522033 +195.9949 0.82228 +197.0025 1.563363 +204.9605 2.588424 +214.9689 16.255322 +215.9527 8.93434 +230.9636 0.515204 +232.9793 6.286618 +280.1095 0.183684 +364.0529 5.710388 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014051999983166752 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0528 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +188.9645 0.49541 +215.9526 0.125892 +232.9792 0.267208 +364.0526 100 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1343 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +50.0151 7.594857 +51.023 8.098698 +52.0182 1.014857 +53.0022 3.054997 +53.0386 3.67517 +53.9975 0.516498 +55.0179 0.35538 +56.0495 6.507856 +58.0651 0.369976 +61.0073 0.321095 +62.0151 0.919843 +63.0229 5.004305 +65.0022 0.623135 +65.0386 1.139626 +66.0464 0.688482 +67.0543 0.334286 +67.9893 0.398323 +69.0698 0.311063 +70.0651 11.333235 +71.073 1.800079 +74.0151 18.854278 +75.0229 100 +76.0181 2.533221 +76.0307 5.382023 +77.0022 0.607941 +77.0385 6.577893 +78.0339 0.377892 +78.0464 2.285306 +79.0417 0.120908 +81.0335 0.647904 +87.0229 0.711158 +88.0183 0.472842 +89.0386 11.764404 +90.0339 0.359271 +90.0464 1.969162 +91.0543 2.472645 +94.0414 0.255118 +95.0492 10.500852 +98.0151 0.984341 +99.0104 1.440284 +99.0229 3.26492 +100.0182 6.593179 +100.0308 4.612399 +101.026 1.068713 +101.0386 10.586299 +102.0339 2.662064 +102.0464 6.071691 +103.0417 1.089828 +103.0543 0.361502 +105.0448 6.310966 +113.0386 0.369393 +114.0339 0.383603 +115.0543 1.364629 +116.0495 1.489106 +117.0574 0.156133 +118.0288 0.414994 +118.0412 0.134065 +119.0492 6.5747 +120.0445 0.686955 +126.0339 1.616259 +127.0417 9.930318 +128.0495 6.256498 +129.0447 20.161319 +130.0401 2.71178 +139.0543 0.129548 +140.0496 0.775333 +141.0572 0.160277 +144.0445 0.567217 +146.0601 2.894283 +152.062 0.134976 +153.0449 1.416294 +154.0401 2.04014 +155.0607 0.348894 + +# SampleName = Tetraconazole +# InChI = InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 +# InChIKey = LQDARGUHUSPFNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0062120000734466885 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.0288 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000101100100100110101100000001110111000000010011000101000101001011110011111000000000000000000000000000 +51.0041 3.625113 +53.0022 0.302351 +57.0135 0.244083 +61.0073 0.834156 +62.0151 6.382278 +63.0229 19.17822 +64.0307 0.531854 +65.0386 1.381913 +66.9746 0.242764 +70.04 28.22447 +72.9839 43.166549 +74.0151 0.382132 +74.9996 1.108076 +75.0229 0.759037 +76.0307 0.10547 +79.0178 0.378082 +81.0135 0.228755 +82.945 3.587874 +83.0291 0.24385 +86.0151 0.477337 +87.023 2.393232 +88.0308 6.092005 +89.0386 100 +90.0464 0.442019 +90.9746 0.222801 +95.0491 0.196667 +96.984 13.11843 +98.9996 20.339778 +102.0464 0.30735 +106.945 1.292507 +107.0292 1.680576 +108.9606 0.359656 +113.0386 1.690064 +114.0464 0.739611 +115.0543 18.571838 +116.9902 0.181988 +118.0413 0.22748 +120.0206 1.361556 +122.9996 27.086031 +124.0075 5.941726 +132.057 0.544221 +132.9607 7.910143 +133.0448 1.334902 +149.0152 0.603171 +158.9763 3.549358 + +# SampleName = Quinmerac +# InChI = InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +# InChIKey = ALZOLUNSQWINIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03217599999061349 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0316 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000110010101010000100000000101011000000010010100001100001000101101111111000000000000000000000000000 +140.049 0.123196 +204.021 100 +222.0316 50.305857 + +# SampleName = Molinate +# InChI = InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 +# InChIKey = DEDOPGXGGQYYMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883600001586274 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1104 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000010000000000000000000000000001000001000110100000000000100000100011101001100110000011000000011000000001101001111010110011000000000000000000000000000 +51.023 0.493102 +53.0022 5.143154 +53.0386 11.881959 +53.9975 1.387555 +54.0338 0.222465 +55.0543 100 +56.0131 5.986411 +56.0495 5.121828 +57.0572 0.488719 +58.0287 0.168215 +58.995 0.214896 +65.0386 0.883892 +66.0464 0.165176 +67.0416 0.165648 +67.0543 1.052821 +67.9893 0.575687 +68.0494 1.729387 +69.0573 0.694594 +69.0699 0.636736 +70.0651 6.052337 +71.9902 0.755686 +78.0088 0.202773 +79.0542 2.24313 +81.0699 0.885942 +82.0651 4.902318 +83.0729 3.527472 +84.0444 2.094153 +84.0808 0.778853 +95.0492 0.286386 +96.0809 0.247182 +98.0965 3.616131 + +# SampleName = Chlortetracycline +# InChI = InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31) +# InChIKey = DHPRQBPJLMKORJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017375999959767796 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.107 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000111011111010101010101011010110011010010001100010110100111111110111110111111111111000000000000000000000000000 +67.0068 0.12055 +84.0091 0.172436 +99.0087 0.197944 +100.0767 0.153763 +109.0294 0.205148 +124.004 0.182765 +125.072 0.684254 +126.0197 0.193788 +126.0559 0.278314 +126.9952 0.208598 +135.0087 0.227975 +136.0405 0.444254 +142.0145 1.767138 +142.9984 0.295381 +152.0354 0.30626 +154.0384 0.148243 +161.0245 0.17044 +162.0196 0.183225 +163.0037 0.412356 +166.0873 0.113094 +169.006 1.348585 +169.0618 1.634781 +170.9854 0.195594 +175.0401 0.570735 +180.0302 5.244247 +181.0383 0.136845 +191.0351 0.163435 +192.0667 0.172036 +193.0061 0.136385 +193.0506 0.163151 +194.9853 2.886105 +195.0217 0.533728 +197.001 6.610243 +206.013 0.227608 +207.0218 0.64249 +207.993 0.129074 +209.0932 2.715743 +221.0375 6.46051 +223.0167 1.214599 +235.0167 0.37051 +235.0531 1.3114 +236.0929 1.158658 +245.0372 0.762917 +247.0168 0.173805 +248.0245 0.650549 +251.0119 0.157247 +253.0506 0.141275 +257.0372 0.222003 +259.0155 0.204714 +259.0534 0.137419 +261.0325 0.117089 +263.048 3.75696 +265.0271 0.126811 +271.0169 0.198797 +271.0532 0.198913 +273.0324 0.12928 +275.0486 0.254412 +279.0065 0.492103 +279.0988 0.189834 +285.0319 0.583664 +287.0122 0.169773 +287.0486 0.12825 +288.0797 0.129378 +289.0272 1.760342 +290.0355 0.144885 +291.0433 0.19197 +299.0482 0.496422 +301.0278 0.206199 +303.043 0.852303 +305.0224 1.262632 +306.09 0.129156 +307.0379 8.514843 +309.0329 0.133067 +312.02 0.186079 +315.0437 0.175662 +319.0382 0.978698 +325.0276 0.483766 +327.0074 0.265214 +327.0432 1.261975 +329.0222 1.01191 +331.0373 0.208379 +332.0695 0.127302 +342.0544 0.600633 +343.038 1.003485 +345.0182 0.284939 +345.0537 0.682501 +347.0325 2.247177 +348.1009 0.614963 +353.0221 0.597257 +354.0892 0.332269 +356.0088 0.384152 +356.0694 0.115826 +356.1137 0.166514 +359.0336 0.208926 +360.0649 0.640943 +369.0171 0.489554 +370.0328 0.13527 +370.0855 0.558655 +371.0327 3.262842 +372.1012 1.06032 +373.0122 0.274587 +374.0796 0.793102 +387.0276 1.902898 +388.0959 2.043406 +389.0434 3.842141 +390.1108 0.718709 +392.0908 100 +397.012 0.44684 +398.0807 0.436774 +399.9992 0.612336 +404.0538 0.143269 +405.1212 0.152884 +414.0378 0.28998 +415.0226 4.250895 +415.107 0.268427 +416.0906 2.080699 +432.0512 0.287335 +434.1011 4.226993 +442.0699 0.323905 +459.0965 0.526171 +460.0804 5.698128 +477.1072 0.472836 +478.0914 0.456804 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1343 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +50.0151 0.128106 +51.0229 0.511917 +53.0022 5.112383 +53.0386 0.518239 +53.9975 1.596886 +54.01 0.171438 +55.0178 0.150202 +56.0495 3.776163 +58.0651 2.041221 +65.0385 0.370478 +67.0542 2.477744 +67.9893 1.386524 +69.0699 60.677345 +70.0651 5.413065 +71.073 13.52751 +72.0444 0.203094 +75.0227 0.888131 +77.0385 0.903719 +78.0086 0.162553 +84.0808 0.170771 +86.0964 38.074989 +89.0385 0.42299 +91.0416 0.217507 +91.0543 2.397491 +95.0492 0.432988 +101.0384 2.103269 +103.0417 0.219056 +104.0495 0.145479 +105.0334 0.113546 +105.0449 0.182588 +105.0574 0.451589 +115.0417 1.758235 +115.0543 1.878391 +116.0495 5.347904 +119.0492 2.086125 +126.0338 0.37996 +127.0417 4.223986 +128.0495 45.88079 +129.0447 11.438398 +129.0573 4.591189 +130.0288 0.527794 +130.0526 2.622402 +130.0652 2.81748 +133.0525 0.171553 +134.06 0.114236 +140.0495 0.440802 +141.0453 0.15029 +142.0528 0.805541 +142.0652 2.712226 +143.0367 2.37754 +143.0605 2.321365 +144.0445 3.191792 +145.0522 0.617186 +145.065 0.149387 +146.0601 82.775275 +152.0497 0.197881 +152.062 0.123929 +153.0448 91.489955 +154.0402 2.351549 +154.0526 16.224197 +154.0652 4.330481 +155.0604 20.325363 +156.0444 0.805499 +156.0809 0.393281 +157.0762 1.265251 +158.0475 1.833873 +158.0602 1.268686 +159.0316 0.133369 +160.0758 1.884504 +161.0472 2.216456 +161.0706 0.192322 +162.0553 0.138557 +166.0656 0.102599 +167.0729 1.544994 +168.0683 0.928896 +169.0399 0.635825 +169.076 1.836244 +170.0601 0.552298 +171.0553 42.081287 +174.0551 6.399243 +178.0651 0.105711 +179.0606 1.702086 +179.0727 0.219789 +180.0559 0.535687 +180.0809 2.50129 +181.0397 100 +181.0509 10.907655 +182.0715 0.215092 +182.0838 1.293337 +183.0554 11.080423 +185.071 0.912641 +186.0553 0.117696 +192.0683 0.419716 +194.0965 0.605676 +195.0797 0.13027 +196.0871 1.172708 +197.0711 44.61008 +198.0663 7.665318 +199.0503 18.86471 +204.081 0.446457 +205.076 0.86605 +206.084 1.348709 +207.0553 0.113454 +207.0919 0.490402 +208.0765 0.113207 +209.0585 0.468168 +209.0707 0.230676 +210.0788 1.822146 +213.0663 0.680864 +220.0994 0.380331 +221.1076 0.482719 +222.0666 1.096473 +222.0918 0.199011 +224.0818 2.188871 +225.1028 0.456216 +233.071 1.557632 +234.0789 1.054538 +236.082 0.655634 +249.1026 0.169843 +252.0765 0.729834 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023631999994222497 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0896 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.0131 0.180448 +72.0444 100 +168.0257 0.875898 +188.0318 1.187092 +213.0835 2.121567 +233.0897 93.071084 + +# SampleName = Thiram +# InChI = InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 +# InChIKey = KUAZQDVKQLNFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008383999983152535 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.9956 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000010000000000000000000100000110000001000110100001000000000000100000100000000010100000000000000001100000110000001010110000000000000000000000000000000 +51.0229 0.495174 +56.0495 8.29819 +58.0651 0.342853 +59.9665 2.919908 +59.9902 0.878326 +60.9981 7.135616 +61.0106 1.776573 +63.9436 12.808589 +71.9902 55.648081 +72.998 100 +74.0059 0.814051 +76.0215 3.520817 +76.9513 1.393428 +88.0215 17.508538 +95.0491 0.19577 +105.0447 0.109951 + +# SampleName = Oxadiazon +# InChI = InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +# InChIKey = CHNUNORXWHYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023795999936737644 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0767 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001000000011001010010001000010111100000100110010110001011111101100000111010001111010111010101111111111000000000000000000000000000 +50.0151 10.743214 +51.023 1.56971 +52.0182 2.621729 +53.0022 63.517849 +53.9974 0.615053 +55.0179 1.061649 +56.0495 0.883972 +57.0699 0.830206 +59.9762 0.4341 +60.984 7.464942 +61.9792 4.132136 +62.9632 56.619409 +64.0182 3.988243 +65.0022 2.028653 +65.026 6.88399 +66.01 1.859026 +66.0338 16.188538 +67.0178 4.178964 +68.0131 6.278683 +68.997 0.559312 +69.9924 3.161786 +72.9839 14.413521 +73.9917 0.853577 +74.0964 0.117621 +75.0103 13.98131 +76.0181 36.385796 +77.0021 5.127423 +77.0259 0.943755 +78.0102 0.780133 +78.0338 4.363292 +79.0178 1.364274 +82.945 0.384055 +83.9762 1.507715 +84.9839 100 +85.9792 1.433983 +85.9918 2.026247 +86.9632 20.133078 +88.9789 13.738103 +90.0105 0.168686 +91.0541 0.357316 +92.0132 0.125873 +93.021 0.735231 +94.0288 33.674499 +95.0128 3.740238 +96.984 0.379645 +99.9949 0.56401 +101.0027 4.887312 +101.9867 6.957628 +104.013 0.173749 +106.0288 0.109814 +106.945 1.108204 +109.9792 10.92319 +110.9871 1.445726 +111.9949 2.443397 +112.0393 0.828217 +112.9789 12.947347 +114.0104 0.168585 +118.9449 0.383538 +119.953 0.109067 +120.9607 3.088844 +122.0237 1.079583 +127.9898 0.818083 +128.9976 1.506515 +129.9817 0.902027 +130.0056 0.433863 +140.9737 0.305756 +148.9557 1.866496 +160.9872 0.118634 + +# SampleName = Chlorthal-dimethyl +# InChI = InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 +# InChIKey = NPOJQCVWMSKXDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0046079999833636975 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.9093 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000001001000000010100010001010011000100101101111000000000000000000000000000 +53.0022 0.262446 +55.0543 0.78567 +62.9632 0.112351 +65.0387 0.112225 +67.0543 0.709313 +79.0543 0.649305 +83.0492 0.127664 +86.9634 0.289318 +91.0543 0.805859 +95.0492 0.2648 +98.9843 100 +102.9582 0.117422 +106.9451 0.348345 +117.9373 0.73802 +129.9373 0.206894 +130.9451 0.405143 +140.9061 0.68712 +141.9373 0.570566 +142.9453 0.248239 +152.9062 1.872273 +156.9609 1.134673 +164.9062 10.399842 +166.9217 0.602258 +172.9673 0.276288 +174.9351 0.329991 +174.9797 0.105584 +176.9061 0.305038 +177.9141 0.610048 +178.9217 0.129668 +179.9297 0.971926 +190.922 0.240239 +193.9088 0.202186 +199.8752 0.242074 +204.9013 0.203055 +211.875 0.290425 +212.8828 0.764136 +220.8961 9.21424 +227.87 2.086018 +240.8777 0.430446 +240.8891 1.107268 +255.8648 0.704927 +270.8883 0.227742 +271.86 0.213493 + +# SampleName = Thiram +# InChI = InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 +# InChIKey = KUAZQDVKQLNFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008383999983152535 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.9956 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000010000000000000000000100000110000001000110100001000000000000100000100000000010100000000000000001100000110000001010110000000000000000000000000000000 +56.0495 0.219124 +58.0651 0.253519 +63.9435 0.174245 +71.9902 0.113755 +72.998 0.570105 +76.0213 0.206565 +76.9513 0.11933 +88.0215 100 +119.9936 62.314143 +151.9656 0.294277 +195.9378 1.904 + +# SampleName = Olanzapine +# InChI = InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 +# InChIKey = WXPNDRBBWZMPQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04364000000123269 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1481 +# NumPeaks = 213 +# MolecularFingerPrint = 000000000000000000101000010000000001010000001010010000000000010000000000001111111010110101101001011110001000001100110111110010011000101011000101101111101011010111101000000000000000000000000000 +53.0386 0.368462 +54.0338 0.107487 +55.0543 0.455307 +56.0495 1.359466 +58.0651 7.620096 +58.995 1.468575 +65.0386 2.03999 +67.0416 0.300702 +68.0495 0.316261 +68.9793 0.848246 +69.0573 0.62367 +70.0652 0.424866 +70.995 1.771573 +72.0808 0.648787 +77.0384 0.398578 +78.0338 0.434534 +79.0542 0.460437 +80.0495 0.388736 +82.0651 0.986516 +82.995 0.487248 +83.0603 0.132598 +84.0808 8.121808 +85.0106 0.870421 +85.076 2.507511 +89.0385 0.425594 +90.0338 0.48199 +91.0543 0.447714 +92.0495 2.413047 +93.0574 0.263039 +94.0654 0.434197 +95.0491 0.548236 +95.9902 0.146269 +96.0445 0.302551 +97.0107 0.341581 +99.0916 0.114741 +101.1074 0.309304 +102.0465 0.374303 +103.0543 0.252078 +104.0495 1.657895 +105.0448 0.271538 +106.0652 1.318606 +107.0605 0.127628 +109.0107 2.453548 +110.0059 1.035122 +111.0264 0.223447 +115.0543 13.1666 +116.0495 1.466778 +117.0573 2.173552 +117.0701 0.209445 +118.0525 0.880405 +118.0651 0.963224 +119.0605 1.276262 +120.0808 0.245398 +121.0108 0.142362 +122.006 0.2508 +122.0185 1.126209 +123.0137 0.127843 +127.0417 0.715576 +128.0495 1.225051 +128.0621 0.572701 +129.0448 0.627445 +129.0573 0.496802 +130.0402 0.297048 +130.0653 0.300045 +131.0603 0.77863 +132.0683 1.3581 +133.076 0.375289 +134.0059 0.124351 +134.06 0.520076 +136.0216 0.424063 +140.0495 3.093643 +141.0574 0.517626 +142.0532 0.765429 +142.0652 9.618033 +143.0604 1.679511 +143.0729 0.403446 +144.0559 0.115827 +145.0108 0.104558 +145.0648 0.218921 +145.0762 0.22151 +146.006 1.494012 +146.0185 5.990168 +146.0599 0.489126 +147.014 0.432429 +147.0553 0.111423 +148.0214 0.623332 +149.0057 0.246142 +149.0295 0.133372 +150.0135 0.673407 +152.0496 1.189515 +153.0445 0.785206 +153.0574 2.790202 +154.0527 1.185105 +154.0652 4.123044 +155.0604 3.983344 +155.0731 0.364229 +156.0681 0.538949 +157.0524 0.268362 +157.0759 0.263259 +158.0839 0.22794 +159.0264 0.555234 +160.0219 0.48221 +160.0341 0.728047 +160.0759 0.964241 +161.017 0.450278 +162.0371 0.26483 +166.0521 0.10148 +166.0651 0.347463 +167.0605 2.112799 +167.0725 0.515129 +168.0683 6.291529 +169.0761 46.551455 +170.0059 0.281961 +170.0601 1.533886 +170.0711 0.109275 +170.084 0.248689 +171.0138 2.878972 +171.0553 0.288182 +172.0217 0.601127 +173.017 3.293191 +173.0292 2.41631 +174.0248 0.767801 +175.0091 0.279853 +179.0604 27.846022 +180.0683 24.379739 +181.076 3.868287 +182.0716 0.836798 +182.0839 1.656936 +183.0792 0.828036 +183.0917 0.713661 +184.0216 0.241825 +184.0871 1.164981 +185.0295 3.503299 +185.071 1.487104 +186.0372 22.299704 +187.0324 0.651772 +187.045 1.396602 +188.0167 0.114969 +189.0243 0.753292 +192.068 0.54736 +193.0636 0.106215 +193.0762 1.027458 +194.0714 4.300518 +194.084 0.34232 +195.0792 5.659532 +195.0918 2.412884 +196.0212 0.588871 +196.0871 3.08391 +196.0995 0.756579 +197.0169 3.667233 +197.0293 0.612734 +197.071 0.694371 +197.095 0.454756 +197.1074 0.39738 +198.0247 100 +199.0329 0.328649 +199.045 1.334581 +199.0865 0.963073 +200.0403 0.953459 +200.0529 1.463448 +201.048 2.73088 +202.0326 0.110686 +205.0762 0.943312 +206.0716 0.547633 +206.0838 0.85442 +207.0793 2.955908 +207.0913 0.395597 +208.0872 2.213442 +209.095 0.837436 +210.1028 0.137373 +211.0326 8.522491 +212.0404 20.81148 +213.0482 9.143176 +214.056 2.019465 +215.0639 0.551571 +220.0871 2.15529 +221.0951 1.378556 +221.1064 0.208026 +222.1027 14.251738 +223.0326 0.266828 +223.1106 1.291218 +224.0405 1.588069 +224.1184 1.990322 +225.0483 1.520396 +226.0434 0.918547 +226.056 2.68852 +227.0523 0.21881 +227.0637 2.193585 +228.059 1.462751 +228.0717 0.383406 +229.0437 0.100183 +229.067 0.249398 +229.0789 0.210938 +233.0947 0.104925 +234.1029 0.491037 +237.0482 0.635767 +238.0432 0.241149 +238.0561 0.64337 +239.0512 0.541465 +239.0639 1.994375 +240.0592 5.117398 +241.067 1.370472 +241.0787 0.127291 +248.1184 0.814921 +250.1338 0.411052 +252.0589 0.380518 +253.0667 0.13378 +254.0748 2.037364 +255.0821 0.4391 +256.0904 4.336751 +266.0747 1.073339 +280.0905 0.141576 +282.1058 0.694446 + +# SampleName = 7-amino-flunitrazepam +# InChI = InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3 +# InChIKey = LTCDLGUFORGHGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03371200000401586 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1194 +# NumPeaks = 210 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000000000010000000000001001110001101000011010000110001010011100011011110010100001111011000111100101101111010111111000000000000000000000000000 +50.015 35.047113 +51.0228 36.567631 +52.0181 8.085449 +52.0307 2.238733 +53.0021 4.14391 +53.0385 25.946683 +54.0337 13.235956 +55.0178 1.633903 +56.0494 1.19683 +57.0134 16.119167 +58.0286 1.495652 +59.0291 1.926123 +61.0072 2.672064 +62.015 11.616331 +63.0228 97.490168 +64.018 8.409766 +64.0306 3.831201 +65.0385 100 +66.0337 3.290229 +66.0463 57.267656 +67.0415 13.407926 +67.0542 2.551628 +68.0494 3.749538 +74.0149 23.2657 +75.0227 64.529624 +76.018 17.400954 +76.0306 4.893811 +77.0384 45.79466 +78.0337 18.318794 +78.0462 12.638534 +79.0289 2.16791 +79.0415 2.996507 +79.054 12.530434 +80.0493 15.281674 +81.0133 5.225451 +81.0334 2.188109 +81.0446 5.378274 +81.057 0.412048 +82.0524 0.504429 +83.029 28.254618 +86.015 3.226602 +87.0227 8.590775 +88.018 4.34062 +88.0305 3.493107 +89.0384 52.558589 +90.0337 24.907847 +90.0463 5.505984 +91.0415 10.57762 +91.0541 7.772473 +92.0493 38.242507 +93.0572 60.574812 +94.0649 2.480285 +95.049 66.162198 +96.0368 1.738864 +96.0442 9.899878 +98.0149 5.465829 +99.0227 15.582186 +100.0179 3.017103 +100.0306 1.562116 +101.0385 2.333557 +102.0336 10.284979 +102.0463 3.859035 +103.054 0.688948 +104.0493 45.20162 +105.0446 53.951474 +106.0649 29.732952 +107.0289 19.676372 +108.0368 1.826778 +108.0441 2.37347 +109.0447 5.073504 +110.0148 1.600686 +110.0599 2.286208 +111.0227 2.064091 +113.0384 16.037418 +114.0337 5.383834 +114.0461 2.506353 +115.0415 1.599055 +115.054 14.319168 +116.0367 0.484597 +116.0493 4.235548 +117.0445 4.314943 +117.0571 4.161026 +118.0523 4.02549 +119.0602 12.34584 +120.0369 4.680688 +120.0439 2.613591 +122.0149 2.113472 +122.0399 0.862873 +123.0226 8.684284 +123.0351 2.801006 +124.018 1.978182 +125.0384 12.192984 +126.0337 0.859847 +126.0462 11.926154 +127.0415 1.400736 +127.054 4.070242 +128.0493 2.490582 +128.0619 0.836176 +129.0444 5.119392 +130.0398 9.411387 +131.029 5.649748 +131.0602 6.333042 +132.0367 1.613502 +132.0681 1.975311 +133.0445 26.487393 +134.0399 0.779106 +135.0476 0.44905 +135.0551 1.325725 +137.0383 11.037909 +138.0337 3.727785 +138.0461 5.41994 +139.054 35.813064 +140.0492 24.528008 +140.0616 1.404434 +141.0569 0.45117 +143.049 1.657292 +144.0368 6.091001 +144.0554 1.360161 +145.0446 2.019085 +145.0647 1.399175 +146.0524 5.317967 +146.0583 0.444756 +146.0603 0.427128 +147.0549 0.367004 +148.0306 0.491288 +149.0384 11.680781 +150.0462 39.257244 +151.0417 2.494346 +151.054 7.740547 +152.0494 3.029858 +152.0618 23.507546 +153.0446 2.223643 +153.0571 1.886633 +154.0396 0.786281 +154.0648 0.645839 +155.06 4.130226 +156.0369 0.854515 +156.0564 0.380838 +157.0446 23.11223 +158.0399 5.777763 +159.0604 0.693814 +161.0384 4.621479 +162.046 5.112 +163.0417 1.627919 +163.054 21.661519 +164.0492 30.059912 +164.062 1.85315 +165.0446 2.305094 +165.0573 2.996911 +165.0697 1.754166 +166.0649 8.671786 +167.0489 1.905173 +167.0729 3.593527 +168.0367 9.842104 +168.0438 0.764443 +169.0445 2.019191 +169.0645 20.006405 +170.0524 30.660314 +170.0595 2.208033 +171.0476 0.66897 +171.0603 1.273038 +172.0554 0.722108 +173.0507 3.262807 +174.0462 1.237824 +175.0413 9.381884 +176.0494 1.915369 +177.045 1.213722 +177.0569 12.683616 +178.0649 5.439026 +179.0601 7.964676 +179.0724 0.481113 +180.0364 2.495241 +180.0558 0.754634 +180.0805 0.595899 +181.0445 29.261122 +182.0399 2.200709 +182.0522 3.404364 +183.0602 7.760862 +184.0554 6.686923 +185.0631 2.320482 +186.0472 0.679237 +187.0551 6.978539 +188.0492 6.269512 +189.0446 1.643656 +189.057 1.940284 +190.0647 3.690823 +191.0601 5.050652 +192.0678 6.723719 +194.0598 4.300155 +195.0476 6.102498 +196.0557 3.145242 +196.0759 0.450385 +197.0505 4.251001 +197.0634 0.495478 +198.0713 1.701709 +201.0577 0.392025 +202.0523 1.631498 +203.0602 2.193823 +204.0558 2.683726 +204.0676 0.717039 +205.0757 2.177947 +207.0482 1.353802 +208.0555 3.019083 +209.0633 0.605986 +210.0585 1.43096 +212.0505 0.571661 +217.0632 0.591754 +218.0717 0.390187 +222.0463 0.442194 +223.0666 1.772862 + +# SampleName = 7-amino-flunitrazepam +# InChI = InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3 +# InChIKey = LTCDLGUFORGHGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03371200000401586 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1194 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000000000010000000000001001110001101000011010000110001010011100011011110010100001111011000111100101101111010111111000000000000000000000000000 +123.0238 0.479341 +135.0914 1.787093 +148.0627 0.466708 +161.0704 0.257075 +163.0863 1.680627 +226.0894 0.22808 +227.0974 1.104273 +236.1176 0.425666 +256.124 2.374902 +264.1126 1.61764 +284.1187 100 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.039512000029162664 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1084 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +55.0301 100 +66.0098 8.203252 +76.0227 0.773864 +80.0254 0.860487 +97.0519 62.689136 +121.0519 0.365854 +123.0677 4.508328 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.039512000029162664 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1084 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +55.0301 26.127206 +66.0098 100 + +# SampleName = Tetraconazole +# InChI = InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 +# InChIKey = LQDARGUHUSPFNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0062120000734466885 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.0288 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000101100100100110101100000001110111000000010011000101000101001011110011111000000000000000000000000000 +70.0399 94.847947 +89.0383 0.101961 +149.0152 0.900673 +150.0231 1.296442 +158.9763 100 +176.9669 1.780973 +184.992 8.195031 +204.9983 7.025739 +254.0248 0.448967 +302.9962 1.223968 +372.0288 65.683306 + +# SampleName = Chlorthal-dimethyl +# InChI = InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 +# InChIKey = NPOJQCVWMSKXDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0046079999833636975 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.9093 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000001001000000010100010001010011000100101101111000000000000000000000000000 +51.0231 0.105305 +53.0022 0.380954 +53.0387 0.115838 +55.0543 0.274444 +62.9631 1.05802 +65.0387 0.411511 +67.0543 0.140645 +72.984 0.551261 +74.0153 0.455758 +79.0543 0.159446 +80.9737 0.444313 +82.945 0.814041 +86.9632 0.327599 +91.0544 0.513312 +94.9684 0.781659 +95.0493 0.457839 +95.9762 0.481477 +96.9841 0.144295 +98.9843 100 +105.0449 0.108208 +105.9371 0.108336 +106.9451 0.700302 +107.9762 1.258591 +108.984 0.55995 +110.9632 0.373963 +115.0543 0.305037 +117.9373 0.285853 +129.9373 14.293104 +130.9452 0.923344 +140.9061 0.411438 +141.9373 5.423843 +142.9451 1.40369 +144.9608 0.114724 +156.9612 0.26194 +164.9062 9.700516 +176.9062 0.270008 +177.9139 0.3188 + +# SampleName = PCP +# InChI = InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H +# InChIKey = IZUPBVBPLAPZRR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.027052000007188326 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.8397 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +199.8762 0.589677 +227.8711 1.104751 +262.8398 100 + +# SampleName = Quinmerac +# InChI = InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +# InChIKey = ALZOLUNSQWINIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03217599999061349 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0316 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000110010101010000100000000101011000000010010100001100001000101101111111000000000000000000000000000 +63.0227 0.181922 +90.0464 0.460324 +113.0385 0.552685 +114.0464 0.859754 +118.0413 0.224874 +132.057 0.385619 +140.0495 46.316928 +141.0572 100 +149.0152 60.395533 +150.0105 0.526099 +158.06 1.172086 +168.0556 0.43091 +174.0105 0.254953 +175.0182 0.523623 +176.0261 55.782714 +194.0367 24.902087 +204.0211 98.212043 +222.0317 8.87516 + +# SampleName = Chlorthal-dimethyl +# InChI = InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 +# InChIKey = NPOJQCVWMSKXDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0046079999833636975 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.9093 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000001001000000010100010001010011000100101101111000000000000000000000000000 +55.0543 0.337582 +67.0543 0.327141 +77.0152 0.108571 +79.0542 0.252589 +91.0543 0.178801 +98.9843 100 +172.9923 0.180118 +192.9376 0.266835 +220.8961 4.942713 +227.9066 0.10718 +240.8779 4.730077 +240.8885 0.236965 +254.8936 0.220429 +255.8648 1.471175 +270.8884 7.289597 +298.8835 23.662341 + +# SampleName = 7-amino-flunitrazepam +# InChI = InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3 +# InChIKey = LTCDLGUFORGHGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03371200000401586 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1194 +# NumPeaks = 191 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000000000010000000000001001110001101000011010000110001010011100011011110010100001111011000111100101101111010111111000000000000000000000000000 +51.0228 0.15523 +53.0385 0.561573 +54.0336 0.323081 +56.0493 0.104706 +58.0286 1.151448 +65.0384 0.808627 +66.0462 0.182707 +67.0415 0.184088 +67.0542 0.546184 +68.0493 0.760614 +77.0383 1.195774 +78.0337 0.191479 +78.0462 0.494143 +79.0541 3.859829 +80.0493 2.004938 +81.0445 0.121547 +81.0572 0.125662 +81.0697 0.505156 +82.0649 0.186327 +89.0383 0.290812 +90.0337 0.151913 +91.0541 3.256341 +92.0493 2.473882 +93.0572 16.417919 +94.065 14.632812 +95.049 1.409538 +95.0603 0.870644 +95.0728 0.521192 +96.0442 0.132163 +96.068 1.076987 +97.0447 0.175803 +102.0336 0.156117 +104.0493 12.462631 +105.0446 1.453175 +105.0571 3.700014 +106.065 17.771734 +107.0728 18.965194 +108.0806 14.593829 +109.0446 5.813087 +110.0598 0.569251 +115.0541 0.317387 +116.0493 2.156953 +117.0447 0.720589 +117.0571 2.804245 +118.0522 0.166282 +118.0649 3.286983 +119.0602 5.073396 +119.0728 1.47055 +120.0442 1.051854 +120.068 12.70629 +121.0758 3.87003 +122.0399 5.657911 +123.0238 4.552072 +123.0351 0.836888 +124.0555 0.451943 +128.0491 0.167594 +129.0445 0.175207 +129.0695 0.100695 +130.0398 1.972871 +131.0602 12.971895 +132.0442 2.100108 +132.068 8.152872 +133.0446 0.45643 +133.0521 0.448485 +133.0758 7.80741 +134.0398 3.019796 +134.0598 2.371856 +134.0836 1.452491 +135.0914 100 +136.0555 1.229226 +139.054 0.139267 +142.0652 0.116778 +143.0474 0.118949 +143.06 0.630488 +144.0554 2.506544 +145.0632 0.632242 +145.0757 0.719832 +146.0598 1.883624 +146.0711 7.013922 +146.0833 0.726406 +147.0552 0.321057 +147.0677 0.278123 +147.0789 2.105755 +148.0629 14.479723 +149.051 0.115749 +149.0707 1.6769 +152.0615 0.281865 +153.0696 1.518126 +154.0647 0.149827 +158.0711 2.875892 +160.0867 2.81116 +161.0633 2.765138 +161.0707 4.400862 +161.0944 1.65353 +162.071 0.483333 +162.0784 0.430236 +163.0863 0.93212 +165.0697 1.283582 +166.0649 1.444314 +167.0726 1.811152 +168.0805 1.767647 +170.0525 0.301064 +171.0601 0.706798 +173.0637 0.109517 +173.0761 0.155042 +174.0712 2.048181 +177.057 0.111809 +178.065 1.502608 +179.0601 0.100833 +179.0727 1.30037 +180.0805 10.531678 +181.0755 0.40995 +181.0883 6.936903 +182.0963 0.299029 +183.0602 10.11364 +185.0634 1.99918 +186.0711 0.547044 +187.079 1.494138 +188.087 1.240665 +190.0649 2.802861 +191.0727 1.246566 +192.0678 0.79731 +192.0807 1.113899 +193.0759 1.143456 +193.0882 0.313213 +194.0597 0.155733 +194.0836 1.827255 +195.0914 7.294046 +196.0554 0.150976 +196.0754 0.454612 +197.0634 0.171779 +198.0711 8.441593 +199.0788 0.874565 +200.0746 0.30805 +200.0867 4.438412 +204.068 0.38293 +205.0757 3.80882 +206.0836 9.31509 +207.0914 10.412771 +208.0557 0.791753 +208.0993 7.201853 +209.0633 5.265201 +209.1071 2.927562 +210.0711 9.689163 +211.0789 19.00958 +212.074 1.777656 +212.0866 0.714699 +213.082 1.963996 +214.0662 0.565557 +214.0899 0.665672 +215.0977 4.517568 +217.0757 0.10237 +218.0834 0.770489 +219.0795 0.405243 +219.0913 3.978352 +220.0867 6.047296 +220.099 1.446432 +221.0945 3.864661 +222.0709 0.683548 +222.1022 0.368906 +223.0663 1.647299 +224.074 2.413803 +225.082 5.874881 +226.0898 52.160376 +227.0976 16.032945 +228.0818 1.458565 +229.1133 1.440872 +234.1023 2.34856 +235.1099 0.49637 +236.1179 3.877544 +237.0819 0.43276 +238.0773 3.481281 +238.0896 0.488043 +239.0848 0.659899 +239.0975 2.004305 +240.093 40.501083 +240.1051 3.301881 +241.1006 6.70413 +248.0813 0.420964 +249.0893 0.743203 +250.0968 0.400552 +253.0769 0.176397 +254.0862 0.285584 +254.1083 5.16899 +255.0932 0.249387 +255.1163 1.508526 +256.1241 1.441235 +264.1129 0.445948 +268.0877 1.469691 +269.0956 0.106111 +284.1191 0.647861 + +# SampleName = Chlorthal-dimethyl +# InChI = InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 +# InChIKey = NPOJQCVWMSKXDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0046079999833636975 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.9093 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000001001000000010100010001010011000100101101111000000000000000000000000000 +51.023 0.405491 +53.0023 0.531337 +62.9631 1.932975 +64.9787 0.338734 +65.0386 0.379347 +70.9683 0.112018 +72.984 0.665402 +74.0152 0.967048 +75.023 0.30698 +80.9737 0.648392 +82.9451 0.589167 +83.9762 0.500179 +86.9634 0.330881 +87.0232 0.150136 +91.0543 0.13379 +94.9684 4.964705 +95.9762 1.077235 +96.984 0.715356 +98.9843 100 +105.9372 0.178891 +106.9451 0.564052 +107.9762 3.065086 +108.984 0.171015 +110.9634 0.437359 +112.9999 0.100938 +115.0543 0.328225 +117.9375 0.633168 +122.9633 0.398944 +129.9373 17.604304 +130.9452 0.712746 +140.906 0.483765 +141.9373 7.05924 +142.9451 0.623622 +156.9607 0.102815 +164.9062 2.612113 + +# SampleName = 7-amino-flunitrazepam +# InChI = InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3 +# InChIKey = LTCDLGUFORGHGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03371200000401586 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1194 +# NumPeaks = 248 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000000000010000000000001001110001101000011010000110001010011100011011110010100001111011000111100101101111010111111000000000000000000000000000 +50.015 3.496775 +51.0228 2.577924 +52.0181 0.939293 +52.0306 0.174698 +53.0385 11.385268 +54.0337 2.161552 +55.0178 0.949823 +56.0494 0.794244 +57.0134 0.994671 +58.0286 2.132094 +59.029 0.333578 +62.0148 0.341867 +63.0228 8.111262 +64.018 0.377638 +64.0306 0.203702 +65.0385 23.676948 +66.0337 0.936963 +66.0463 11.458776 +67.0415 4.627572 +67.0541 4.495403 +68.0494 2.784487 +74.0149 0.767103 +75.0227 8.282421 +76.018 1.984977 +76.0306 0.220854 +77.0384 18.453232 +78.0337 4.555794 +78.0462 8.40749 +79.0415 1.586013 +79.0541 25.370505 +80.0493 13.712364 +81.0333 1.200309 +81.0445 3.393188 +81.0571 0.340375 +81.0696 1.390657 +82.0524 1.101978 +82.0649 0.389266 +83.0289 7.180361 +88.018 0.28183 +89.0384 18.104492 +90.0337 15.37765 +90.0463 6.039915 +91.0415 2.688993 +91.0541 12.965038 +92.0493 20.64017 +93.0572 100 +94.065 16.223458 +95.049 29.278898 +95.0603 2.054221 +96.0442 4.706935 +96.068 6.023059 +97.0446 0.35387 +99.0226 0.343024 +102.0336 7.65855 +103.0415 1.348991 +103.054 0.213606 +104.0493 75.311044 +105.0446 28.429232 +105.0571 6.804734 +106.0649 48.72132 +107.0289 5.476037 +107.0602 1.473003 +107.0727 18.102322 +108.0442 1.571809 +108.0679 0.777606 +108.0806 8.897146 +109.0446 12.232107 +110.0599 2.308626 +113.0394 1.538277 +114.0337 1.657343 +114.0463 0.25809 +115.0415 1.809736 +115.0541 4.001508 +116.0492 5.43821 +117.0445 14.15885 +117.0571 8.282558 +118.0523 3.3299 +118.0648 4.451481 +119.0602 37.848867 +120.0442 3.042325 +120.068 7.483229 +121.0319 0.303625 +121.0445 0.271005 +121.0758 1.211311 +122.0398 8.340674 +123.0238 1.004928 +123.0351 2.924888 +126.0461 0.230522 +127.054 1.44252 +128.0491 0.338383 +128.062 1.360643 +129.0445 3.114023 +130.0398 13.216871 +131.0602 12.665914 +132.0442 1.015804 +132.0555 1.249718 +132.068 9.945121 +133.0446 9.881533 +133.0521 0.980953 +133.0757 5.466064 +134.0398 1.980179 +134.0526 0.411924 +134.0597 2.293901 +134.0836 0.872218 +135.0475 1.11042 +135.055 7.618504 +135.0914 6.265828 +136.0555 0.871457 +139.054 7.687134 +140.0493 5.241075 +140.0617 1.184679 +141.0571 0.296408 +141.0695 1.267721 +142.0522 0.178883 +143.048 0.368323 +143.0602 0.355489 +144.0554 19.428139 +145.0444 0.319992 +145.0641 1.926128 +145.0759 0.390741 +146.0524 2.787523 +146.0599 0.787497 +146.071 8.543506 +147.055 0.70571 +147.0602 0.359339 +148.0629 0.892602 +149.0384 0.82647 +149.0705 0.237747 +150.0462 1.821091 +151.0539 5.227394 +152.0618 21.543456 +153.057 1.256225 +153.0696 5.353385 +154.0648 2.080944 +155.06 2.757582 +157.0446 4.4329 +158.0398 0.97381 +158.0523 0.855437 +158.0709 0.184621 +159.0603 1.796904 +160.0867 0.426938 +161.0633 2.556654 +161.0705 0.343214 +163.0539 8.709925 +164.0493 4.37175 +164.0614 1.956861 +165.0447 0.296429 +165.0574 1.479677 +165.0696 4.19885 +166.0649 14.493163 +167.0727 9.405522 +168.0362 0.280568 +168.0565 0.896096 +168.0805 1.691385 +169.0447 0.674698 +169.0645 9.320377 +170.0524 11.716029 +170.0597 1.293877 +171.0478 0.248703 +171.0601 4.771354 +172.0551 2.389403 +173.0506 1.252619 +173.0631 0.251239 +174.0711 3.619798 +175.0415 0.297036 +176.0491 1.117989 +176.061 0.23248 +177.057 6.530012 +178.0649 12.347919 +179.0602 5.482299 +179.0726 6.608123 +180.0555 0.68661 +180.0805 10.55499 +181.0445 4.673709 +181.0757 0.809192 +181.0882 4.306819 +182.0524 4.910143 +182.06 0.426503 +183.0602 29.409301 +184.0553 2.962292 +184.0678 0.219467 +184.0752 0.290263 +185.0633 6.614729 +186.0472 1.490588 +186.071 2.038675 +187.0554 1.709237 +187.079 0.400199 +188.0494 0.889649 +189.0568 0.772047 +190.0648 11.059228 +191.06 3.360455 +191.0726 3.449345 +192.0678 7.816684 +192.081 0.686036 +193.0757 7.71987 +194.0521 0.440353 +194.0598 3.906201 +194.0835 2.394322 +195.0472 2.229052 +195.0914 1.470699 +196.0556 3.33167 +196.0755 0.850948 +197.0508 1.353111 +197.063 3.31305 +198.071 22.156825 +199.0661 0.86978 +199.0791 0.254566 +200.074 0.422287 +200.0864 0.321985 +201.0566 0.663865 +202.052 0.442955 +203.06 4.301815 +204.0553 3.595926 +204.0677 0.920187 +205.0757 15.956302 +206.0835 3.708434 +207.0911 1.453988 +208.0554 7.462064 +209.0632 10.101511 +210.0584 1.061501 +210.0709 2.947827 +211.0789 5.078311 +212.0503 0.260377 +212.0742 2.158696 +213.082 5.469137 +214.0423 0.844402 +214.0657 0.75861 +217.0632 1.732415 +218.0711 1.86264 +218.084 0.900275 +219.0788 0.916665 +219.0911 1.275442 +220.0866 11.80683 +221.0506 0.783981 +221.0708 3.092645 +222.0458 0.302767 +222.0711 0.880941 +223.0662 7.18376 +224.0742 3.044743 +225.0818 6.522481 +226.0898 3.87422 +229.0519 0.300063 +237.082 0.253058 +238.0771 5.21382 +239.0613 1.528979 +239.0848 0.355389 +240.0926 6.940498 +248.0809 0.210954 + +# SampleName = 7-amino-flunitrazepam +# InChI = InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3 +# InChIKey = LTCDLGUFORGHGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03371200000401586 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1194 +# NumPeaks = 242 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000000000010000000000001001110001101000011010000110001010011100011011110010100001111011000111100101101111010111111000000000000000000000000000 +50.015 12.645414 +51.0228 12.041832 +52.0181 2.383659 +52.0307 0.621706 +53.0021 2.882404 +53.0385 21.330159 +54.0337 7.142834 +55.0177 1.012001 +56.0494 1.22469 +57.0134 5.646507 +58.0286 1.705674 +59.0291 1.723512 +61.0072 0.487535 +62.0149 3.99337 +63.0228 40.896918 +64.018 2.2413 +64.0306 2.366157 +65.0385 58.801859 +66.0337 2.73421 +66.0463 38.805586 +67.0415 10.047669 +67.0541 4.437913 +68.0494 5.093528 +74.0149 5.418885 +75.0227 31.210129 +76.018 6.11934 +76.0306 1.859967 +77.0384 37.029319 +78.0337 13.316431 +78.0463 13.191988 +79.0289 1.365088 +79.0415 3.125662 +79.0541 19.285378 +80.0493 16.509952 +81.0134 1.55087 +81.0333 2.314234 +81.0446 6.881671 +81.0698 0.391815 +82.0524 0.627999 +83.029 18.360648 +86.015 0.390257 +87.0228 1.638613 +88.0181 1.376714 +88.0306 0.492923 +89.0384 36.32617 +90.0337 33.188617 +90.0463 7.440565 +91.0415 7.944627 +91.0541 10.28258 +92.0493 35.263143 +93.0572 100 +94.065 5.542724 +95.049 58.468276 +96.0369 0.584361 +96.0442 7.724866 +96.068 3.227467 +99.0228 2.745084 +100.0179 0.267044 +101.0383 0.497201 +102.0337 12.209108 +102.0463 1.346323 +103.0414 1.484849 +104.0493 73.56878 +105.0446 51.097538 +105.0571 4.461389 +106.0649 41.150723 +107.029 10.325909 +107.0727 4.767707 +108.0367 1.052269 +108.0442 2.763707 +108.0678 0.44745 +108.0806 2.21846 +109.0446 10.235725 +110.0599 3.493124 +111.0227 0.383836 +113.0384 4.496387 +114.0337 3.146675 +114.0462 1.122267 +115.0415 1.935144 +115.054 10.766647 +116.0368 0.363998 +116.0493 5.041205 +117.0445 12.593382 +117.0571 6.278644 +118.0523 3.647946 +118.0648 2.287551 +119.0602 28.009451 +120.0369 1.270921 +120.0442 3.466373 +120.0679 1.832039 +121.0321 0.633997 +122.0398 2.688524 +123.0227 1.713744 +123.035 3.371192 +125.0384 5.383583 +126.0337 0.448357 +126.0463 4.765331 +127.0412 0.530679 +127.0539 2.859015 +128.0493 2.19547 +128.0619 2.182272 +129.0444 5.052772 +130.0398 14.285739 +131.029 0.621214 +131.0602 8.969668 +132.0558 0.438587 +132.068 4.401211 +133.0446 25.854515 +133.0759 2.368772 +134.0397 0.555103 +134.0523 0.308851 +134.06 1.042421 +134.0833 0.27895 +135.0477 1.165429 +135.0551 3.962727 +137.0382 2.423476 +138.0338 1.041648 +138.0462 2.943158 +139.054 27.318471 +140.0492 19.2235 +140.0618 1.594895 +141.0571 0.455368 +141.0697 0.428885 +142.0524 0.309017 +143.0488 1.197694 +144.0368 1.514952 +144.0554 5.15811 +145.0447 0.577922 +145.0645 2.631852 +146.0525 6.437441 +146.0587 0.486936 +146.071 2.85794 +147.055 0.415957 +148.0301 0.313438 +149.0382 4.663276 +150.0462 16.077151 +151.0416 1.017764 +151.054 9.794318 +152.0494 2.702174 +152.0618 28.833652 +153.0446 1.582265 +153.0571 2.771963 +153.0696 2.119423 +154.0397 0.407847 +154.0648 1.610425 +155.0601 4.53131 +156.0364 0.269633 +156.0562 0.327576 +157.0446 15.632953 +158.0398 3.390947 +158.0525 0.972621 +159.0602 2.289208 +161.0385 1.106682 +161.0635 0.944581 +162.0462 1.968177 +163.042 1.050928 +163.054 19.595658 +164.0492 18.756323 +165.0448 2.136605 +165.0572 3.475494 +165.0695 3.731783 +166.0649 16.161337 +167.0489 1.157003 +167.0727 7.943106 +168.037 3.325197 +168.0439 0.423821 +168.0803 0.395127 +169.0445 1.547853 +169.0645 19.87917 +170.0524 27.946983 +170.0597 3.134753 +171.0477 1.081457 +171.0601 4.372853 +172.0555 2.908712 +173.0506 2.872084 +174.046 1.212878 +174.0712 1.110148 +175.0414 4.310785 +176.0492 2.942389 +176.0615 0.318195 +177.0444 1.237258 +177.057 14.497076 +178.0649 12.290648 +179.0601 11.38272 +179.0721 3.058605 +180.0553 1.088478 +180.0805 3.933907 +181.0445 17.453553 +182.0395 1.296092 +182.0526 5.510587 +183.0602 18.458559 +184.0554 6.637223 +185.0634 6.826525 +186.0471 1.711233 +186.0713 0.444774 +187.0551 5.072473 +188.0492 4.522434 +189.0449 0.587132 +189.0571 2.048586 +190.0647 8.632807 +191.0601 4.413185 +191.0725 1.718497 +192.0678 10.896804 +193.076 3.954819 +194.0522 1.081221 +194.0599 6.211109 +194.0837 0.386312 +195.0476 5.059121 +196.0556 3.631511 +196.0756 0.341753 +197.0507 4.033568 +197.0632 3.542237 +198.071 8.631382 +199.0667 0.307523 +201.0572 1.153546 +202.0522 2.054491 +203.06 3.505431 +204.0553 6.279317 +205.0757 7.243126 +206.0835 0.505101 +207.0483 0.277817 +208.0553 8.065488 +209.063 4.060823 +210.0585 1.951498 +210.0709 0.522319 +212.0502 1.001327 +212.0743 1.32864 +214.0421 0.59426 +216.0677 0.301915 +217.0634 1.763472 +218.071 0.557019 +219.0796 0.336553 +220.0866 0.441754 +221.0502 0.378029 +221.0708 0.325145 +222.046 1.319359 +223.0662 3.959232 +224.0741 0.997956 +225.082 1.04268 +229.0527 0.476233 +238.0773 1.323522 +240.0923 0.282838 + +# SampleName = Triallate +# InChI = InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 +# InChIKey = MWBPRDONLNQCFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000041674386 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.0091 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000010000000000000000000000000010100001000100100000000001000100110010100001000010000000000010001001000000110001111010110010000000000000000000000000000 +86.06 14.602567 +111.1168 0.891503 +128.1069 13.439239 +140.9326 0.490963 +142.9212 1.420273 +176.9093 0.229124 +218.9564 0.235815 +261.9621 5.698214 +304.0089 100 + +# SampleName = Thiram +# InChI = InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 +# InChIKey = KUAZQDVKQLNFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008383999983152535 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.9956 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000010000000000000000000100000110000001000110100001000000000000100000100000000010100000000000000001100000110000001010110000000000000000000000000000000 +55.0542 0.347573 +56.0495 14.702585 +58.0652 0.612598 +58.995 0.159716 +59.9665 0.597237 +59.9903 0.148406 +60.9981 4.833276 +61.0106 3.466085 +63.9436 2.297852 +65.0385 0.111946 +67.0541 0.129561 +71.9902 17.725876 +72.998 94.906823 +76.0215 23.916495 +76.9514 2.920382 +79.0541 0.379511 +88.0215 100 +95.0491 0.34961 +105.0448 0.274865 +119.9936 1.777673 + +# SampleName = Fenamiphos-sulfone +# InChI = InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) +# InChIKey = LVNYJXIBJFXIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006434000056287914 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1029 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100101000110000001000000101001100000001000100100111001000010101100100000101011011010111111011111111111000000000000000000000000000 +51.0228 0.140858 +53.0022 0.155255 +53.0386 0.36669 +55.0178 0.329381 +58.0651 0.565004 +63.0228 0.16221 +65.0386 5.22143 +66.0464 0.62883 +67.0542 1.905596 +77.0384 0.732975 +78.0464 0.613355 +78.9848 7.530848 +79.0542 4.320923 +80.062 3.704093 +81.0699 1.20257 +85.0108 0.138558 +89.0386 0.423879 +90.0465 1.717776 +91.0543 33.697752 +92.062 0.216573 +93.0336 0.802402 +93.0573 0.156432 +93.0699 0.358271 +94.0414 1.353136 +95.0492 2.273058 +97.0108 0.302036 +98.0002 6.08845 +103.0542 0.435764 +105.0336 0.50301 +105.0448 0.714849 +105.07 0.838408 +106.0416 0.35881 +106.0652 1.583389 +107.0492 13.868643 +107.073 2.740919 +108.057 100 +109.0648 40.023036 +111.0263 4.745112 +112.0158 2.774864 +115.0543 0.304519 +117.0699 1.16256 +118.0778 0.133911 +119.0605 9.126991 +121.0108 0.599289 +121.0284 0.507073 +121.0648 2.067708 +122.0362 0.640076 +123.0262 0.271305 +123.044 2.18547 +123.0803 0.344118 +124.0521 0.501546 +126.0468 0.203332 +127.0214 0.205169 +127.0308 0.423654 +134.0964 0.313034 +135.0804 0.606927 +137.0057 0.424585 +139.0213 8.612032 +141.0102 0.137054 +151.0219 0.254196 +152.002 0.193647 +153.01 2.257032 +154.0085 0.272358 +155.0162 0.231742 +159.0206 0.289963 +169.0284 0.275008 +170.0129 1.163134 +170.0366 6.94415 +171.0206 2.013935 +173.0364 0.247268 +175.0155 0.341357 +185.0001 0.277586 +185.0267 0.352405 +185.0361 0.17042 +186.0077 0.808225 +187.0157 0.51173 +187.0394 1.154334 +188.0472 28.250797 +188.977 0.58028 +189.031 0.133303 +190.9928 0.180361 +196.0522 0.179496 +197.0365 1.652295 +200.9769 0.173382 +214.0629 0.725275 +218.9877 0.73807 +248.9981 0.143028 +267.0086 0.826461 + +# SampleName = Oxadiazon +# InChI = InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +# InChIKey = CHNUNORXWHYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023795999936737644 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0767 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001000000011001010010001000010111100000100110010110001011111101100000111010001111010111010101111111111000000000000000000000000000 +50.0151 3.203388 +51.023 0.323449 +52.0182 1.121132 +53.0022 41.241407 +53.9975 0.345184 +54.0338 0.105558 +55.0179 1.012335 +55.0542 0.17718 +56.0495 0.884597 +57.0699 2.428846 +59.0492 0.107569 +59.976 0.10633 +60.984 1.916358 +61.9792 3.193677 +62.9632 45.089066 +64.0182 3.513502 +65.0022 0.457517 +65.026 6.132947 +66.01 0.986175 +66.0338 10.34177 +67.0179 3.57886 +68.0131 3.210785 +68.9971 0.304776 +69.9924 3.640653 +72.9839 13.446048 +73.9918 0.741406 +74.0964 0.136203 +75.0103 4.287546 +76.0182 18.019814 +77.0021 3.429329 +77.026 0.863224 +78.0101 0.495641 +78.0338 5.238657 +79.0178 1.32427 +80.0131 0.101406 +82.0288 0.274054 +82.9452 0.106003 +83.9762 0.395101 +84.984 100 +85.9792 1.036626 +85.9917 2.662457 +86.9633 10.356558 +87.9948 0.278859 +88.9789 13.049084 +90.0106 0.547083 +91.0542 0.332146 +92.0131 0.502166 +93.021 2.920252 +94.0288 69.103287 +95.0128 4.059191 +96.0444 0.160648 +96.9837 0.13001 +99.9948 2.623235 +101.0027 12.260934 +101.9867 12.32176 +104.013 0.59436 +106.0048 0.109325 +106.0287 0.366159 +106.9451 0.540664 +108.9607 0.174772 +109.9792 17.011709 +110.987 1.636354 +111.9949 4.423648 +112.0393 0.987521 +112.9789 51.783682 +113.974 0.16222 +118.9451 0.48472 +119.953 0.122761 +120.0081 0.424553 +120.9607 11.335656 +122.0237 6.326813 +127.9898 2.873502 +128.9976 17.857547 +129.9817 7.182219 +130.0054 0.867353 +130.945 0.142835 +139.9898 0.665306 +140.9738 4.154944 +140.9977 0.502243 +144.9927 0.167594 +145.9559 1.115746 +147.9715 0.990541 +148.9556 18.058894 +160.9875 0.335948 +163.9664 0.547172 +166.9664 0.269089 +173.9511 1.164808 +176.9505 0.859309 +184.9875 0.987094 + +# SampleName = Triallate +# InChI = InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 +# InChIKey = MWBPRDONLNQCFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000041674386 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.0091 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000010000000000000000000000000010100001000100100000000001000100110010100001000010000000000010001001000000110001111010110010000000000000000000000000000 +53.0022 0.754515 +53.9974 0.174639 +58.0651 0.15296 +69.0699 0.693119 +71.049 0.155477 +82.9449 0.4059 +86.06 100 +88.0756 0.164416 +104.9561 0.158132 +111.1168 3.161058 +113.0596 0.126766 +118.0321 0.418075 +128.107 20.564792 +140.9327 11.419142 +142.9217 39.739406 +159.9482 0.165372 +160.079 0.386801 +161.0868 0.263162 +176.9094 2.144808 +201.9047 1.032047 +218.9565 0.304942 +219.9152 0.999265 +261.9622 17.595013 +304.0091 26.574404 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008487999991757533 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.123 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +54.0338 5.294412 +55.029 0.112832 +57.0447 8.531366 +61.0106 9.005271 +68.0242 1.27194 +68.0494 0.994011 +69.0447 0.203667 +74.0057 0.219817 +76.0214 0.147468 +78.0372 0.291841 +82.0399 11.014099 +83.0603 0.266848 +86.0058 0.166065 +95.0603 100 +99.0664 16.267629 +100.0867 0.109758 +103.0323 1.1973 +117.048 24.649721 +125.0819 0.178774 +128.0276 0.933729 +132.0589 0.234876 +159.0698 1.476861 + +# SampleName = Triallate +# InChI = InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 +# InChIKey = MWBPRDONLNQCFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000041674386 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.0091 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000010000000000000000000000000010100001000100100000000001000100110010100001000010000000000010001001000000110001111010110010000000000000000000000000000 +53.0022 0.624701 +53.9974 0.102388 +58.0651 1.593874 +60.984 1.647083 +62.9632 0.649979 +65.0386 0.328363 +68.9793 1.067644 +69.9871 0.145696 +70.9683 0.137572 +71.976 0.229769 +72.9839 0.69092 +78.9403 1.368685 +78.9945 0.134962 +81.9371 0.11535 +82.9449 100 +91.0542 0.323515 +96.9607 1.025708 +104.9561 0.397483 +106.945 2.14358 +116.906 0.691329 +142.9217 0.260266 + +# SampleName = Paclobutrazole +# InChI = InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 +# InChIKey = RMOGWMIKYWRTKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03406000001859866 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1368 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100000100011001100000001110111000000010010101101000111010011110111111000000000000000000000000000 +57.0699 2.967001 +59.0492 0.818788 +69.0699 1.268517 +70.0399 100 +71.0855 0.442125 +83.0855 0.268409 +87.0805 3.081566 +103.0542 0.107135 +113.0152 0.143384 +113.0961 0.3751 +119.0491 0.223542 +125.0153 6.892361 +130.0777 0.148174 +139.0309 2.362332 +141.0102 0.453814 +151.031 0.590673 +155.0258 0.486885 +165.0467 3.534167 +207.0936 0.230469 +294.1368 0.317781 + +# SampleName = Tetraconazole +# InChI = InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 +# InChIKey = LQDARGUHUSPFNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0062120000734466885 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.0288 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000101100100100110101100000001110111000000010011000101000101001011110011111000000000000000000000000000 +59.0292 0.183256 +70.04 38.173042 +89.0382 0.132822 +98.9995 0.185896 +115.0542 2.387053 +122.9996 1.261217 +124.0075 0.25254 +125.0153 0.121206 +132.9606 0.119305 +134.0524 0.106965 +149.0154 2.959569 +150.0231 6.782202 +158.9763 100 +170.029 0.10329 +176.9669 1.692807 +184.992 0.814109 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1197 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +137.072 0.176841 +222.0671 0.120742 +223.0752 87.603083 +224.083 1.90948 +225.1035 1.411093 +236.0819 0.123157 +251.1064 1.924876 +266.13 100 +310.1204 0.22596 + +# SampleName = Molinate +# InChI = InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 +# InChIKey = DEDOPGXGGQYYMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883600001586274 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1104 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000010000000000000000000000000001000001000110100000000000100000100011101001100110000011000000011000000001101001111010110011000000000000000000000000000 +51.0229 0.20385 +53.0022 1.53467 +53.0386 4.932168 +53.9974 0.366225 +55.0542 100 +56.0131 2.247571 +56.0495 2.786834 +57.0572 0.293293 +57.0699 0.116468 +65.0384 0.228058 +66.0464 0.239027 +67.0542 0.28385 +67.9892 0.341635 +68.0495 0.586965 +69.0572 0.110832 +69.0699 0.69135 +70.0651 5.010141 +71.9901 0.309464 +78.0086 0.110504 +79.0542 1.86105 +80.0494 0.101029 +81.0699 1.813216 +82.0652 0.882314 +83.0491 0.211129 +83.0729 1.574144 +83.0855 0.469134 +84.0444 0.556322 +84.0807 0.8794 +93.0573 0.21586 +96.0807 0.419697 +98.0965 6.525716 + +# SampleName = 7-amino-flunitrazepam +# InChI = InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3 +# InChIKey = LTCDLGUFORGHGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03371200000401586 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1194 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000001000000000000000000010000000000001001110001101000011010000110001010011100011011110010100001111011000111100101101111010111111000000000000000000000000000 +284.1187 100 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1197 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +183.0565 0.239345 +208.0517 1.070465 +222.0674 0.753576 +223.0752 100 +224.083 1.590626 +225.1035 0.45825 +236.0829 1.308601 +251.1065 2.478589 +266.1299 4.310072 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1343 +# NumPeaks = 99 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +51.0228 0.106786 +53.0022 2.435938 +53.9975 0.680977 +56.0495 0.98918 +58.0652 1.56459 +67.0542 1.81703 +67.9893 0.558024 +69.0699 55.405158 +70.0651 2.057178 +71.0729 4.222705 +71.0855 0.463774 +72.0443 0.386679 +75.0226 0.139137 +84.0809 0.49631 +86.0964 47.253303 +91.0417 0.151974 +94.0653 0.128232 +97.0648 0.748604 +105.0574 0.2536 +115.0417 1.469537 +115.0542 0.455994 +116.0494 1.233898 +119.0493 0.110368 +127.0415 0.284368 +128.0495 11.715422 +129.0447 0.647628 +129.0572 1.767987 +130.0526 1.872704 +130.0653 0.791908 +142.0526 0.142202 +142.0653 1.394157 +143.0367 2.048713 +143.0604 1.094913 +144.0445 1.250029 +146.0601 24.234391 +153.0448 18.628803 +154.0526 9.015832 +154.0652 1.267115 +155.0604 9.463777 +156.0442 0.493187 +156.068 0.264656 +156.0809 0.123759 +157.076 1.208241 +158.0476 1.105836 +158.0601 1.065064 +160.0757 1.412023 +161.0472 0.863304 +161.0708 0.323105 +162.0551 0.109445 +167.0732 0.98501 +168.0688 0.102455 +169.0762 0.400618 +171.0553 16.291875 +174.055 7.545041 +179.0604 0.527397 +180.0554 0.352154 +180.0808 1.495178 +181.0397 100 +182.0713 0.261188 +182.0838 0.389699 +182.0963 0.27803 +183.0554 13.169908 +184.0755 0.370814 +185.0708 0.110106 +186.0552 0.47379 +194.0966 0.415527 +195.0788 0.265464 +196.087 0.72401 +197.071 51.630029 +198.0663 22.670672 +199.0503 49.624037 +204.0805 0.315779 +206.0838 0.845142 +207.0551 0.312435 +207.0917 0.527853 +208.0756 0.12837 +208.0996 0.250346 +209.0584 0.286959 +209.0712 0.267706 +210.0788 2.147104 +213.0659 0.430821 +220.0999 0.154472 +221.1074 0.65339 +222.0661 0.966356 +222.091 0.516749 +223.0739 0.517756 +223.085 0.172633 +223.1228 0.139471 +224.0819 12.556652 +225.1023 2.476239 +232.0755 0.118718 +233.0715 0.44474 +234.0788 2.047859 +236.0821 0.556023 +241.0846 0.265101 +248.0939 0.137456 +249.1024 1.84788 +251.0684 0.380742 +252.0768 6.251967 + +# SampleName = Molinate +# InChI = InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 +# InChIKey = DEDOPGXGGQYYMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883600001586274 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1104 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000010000000000000000000000000001000001000110100000000000100000100011101001100110000011000000011000000001101001111010110011000000000000000000000000000 +53.0022 0.499257 +53.0386 2.154575 +55.0542 100 +56.013 0.618364 +56.0495 1.423802 +57.0573 0.322261 +57.0699 0.173289 +58.0287 0.144352 +58.0651 0.161073 +67.0543 0.144317 +67.9893 0.142903 +68.0495 0.145124 +69.0698 0.978115 +70.0651 4.865967 +79.0542 1.378394 +81.0699 3.094587 +82.0651 0.285669 +83.0491 0.440587 +83.0729 0.305972 +83.0855 4.765099 +84.0443 0.247372 +84.0808 0.964452 +96.0808 0.332463 +97.065 0.129302 +98.0965 12.49951 +99.1042 0.139629 +108.0807 0.212204 +126.0914 1.219348 + +# SampleName = Paclobutrazole +# InChI = InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 +# InChIKey = RMOGWMIKYWRTKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03406000001859866 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.1368 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100000100011001100000001110111000000010010101101000111010011110111111000000000000000000000000000 +50.0151 0.649844 +51.023 0.761631 +53.0022 0.518756 +53.0386 0.597924 +59.0492 0.539823 +62.0152 0.631548 +63.023 6.456451 +64.0308 0.349262 +65.0386 2.037958 +66.0464 0.387169 +69.07 0.100614 +70.04 100 +72.984 4.753418 +74.0151 0.210562 +74.9996 0.963042 +75.0229 1.816115 +76.0308 0.204223 +77.0385 1.095599 +78.0464 0.733905 +89.0386 17.202151 +90.0465 5.34761 +91.0543 0.897776 +95.0492 2.144047 +96.984 0.249332 +98.9997 9.247184 +102.0465 1.495092 +103.0543 0.792187 +104.0621 0.192957 +105.0448 1.30419 +115.0543 2.918481 +116.0621 0.147495 +125.0154 6.33512 +128.0622 1.535225 +129.0449 0.270274 +129.0699 0.795386 +141.07 0.334999 +155.0605 0.337876 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1343 +# NumPeaks = 118 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +50.0151 1.966736 +51.0229 2.640168 +52.0182 0.274226 +53.0022 7.578691 +53.0386 3.001943 +53.9975 1.538522 +54.0101 0.507695 +55.0179 0.695105 +56.0495 12.769288 +58.0652 1.658792 +63.023 0.653162 +65.0385 0.71282 +66.0464 0.124806 +67.0543 2.113018 +67.9893 1.535602 +69.0699 23.976628 +70.0651 18.509718 +71.073 21.270427 +74.015 1.117491 +75.0229 24.689585 +76.018 0.263094 +76.0307 0.539737 +77.0385 8.442816 +78.0087 0.162403 +78.0338 0.174684 +78.0464 0.825065 +79.0179 0.177326 +79.0416 0.142249 +81.0335 0.235881 +86.0964 6.976254 +89.0386 5.573251 +90.0464 0.544784 +91.0543 12.963006 +95.0492 9.789215 +99.023 0.759569 +100.0182 1.193438 +100.0307 0.50701 +101.0386 20.142859 +102.0338 2.124521 +102.0465 3.831874 +103.0416 1.488257 +103.0542 2.087923 +104.0256 0.194913 +104.0494 0.151724 +105.0335 0.668017 +105.0448 5.649358 +115.0417 0.509862 +115.0543 7.112855 +116.0495 13.706128 +117.0574 1.259182 +118.0414 0.165229 +119.0492 23.859956 +120.0446 0.700325 +125.0385 0.293167 +126.0339 5.984074 +127.0417 35.795047 +128.0495 90.350017 +129.0447 97.238758 +129.0573 10.491837 +130.029 0.624789 +130.04 3.317857 +130.0526 0.682472 +130.0652 4.348969 +133.0522 0.280376 +134.0603 0.552109 +139.0545 0.166561 +140.0496 1.796594 +141.0453 0.176177 +141.0575 0.223025 +142.0525 1.191061 +142.0652 2.712835 +143.0368 0.518904 +143.0604 0.917392 +144.0445 5.571601 +145.0522 0.804128 +145.0646 0.277698 +146.0601 100 +152.0496 0.983835 +152.0622 0.704037 +153.0448 92.96573 +154.04 21.389459 +154.0526 10.528049 +154.0651 3.374274 +155.0604 12.440397 +156.0443 0.192941 +158.0475 0.530409 +160.0757 1.321894 +161.0472 3.230647 +166.0653 0.249462 +167.0603 0.158628 +167.0731 1.21588 +168.0684 1.635411 +169.0397 0.871018 +169.0647 0.160563 +169.0761 1.291158 +170.0599 0.959917 +171.0553 19.592734 +174.055 0.247814 +178.0652 1.251566 +179.0606 1.399213 +179.0731 0.592705 +180.0558 0.195631 +180.0809 1.314843 +181.0397 7.731483 +181.051 3.524386 +181.0759 2.58772 +182.084 0.226465 +183.0552 0.998474 +185.0711 0.931974 +192.0682 0.287067 +197.0711 5.250527 +199.05 0.287681 +204.0814 0.184529 +205.0762 1.830376 +206.0836 0.19503 +207.0921 0.159643 +222.0659 0.273782 +233.0706 0.272711 + +# SampleName = Chlorthal-dimethyl +# InChI = InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 +# InChIKey = NPOJQCVWMSKXDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0046079999833636975 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.9093 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000001001000000010100010001010011000100101101111000000000000000000000000000 +55.0543 0.787053 +67.0543 0.736618 +77.0153 0.112693 +79.0543 0.637955 +83.0492 0.234101 +86.9633 0.271418 +91.0544 0.682122 +98.9843 100 +102.9584 0.226034 +117.9372 0.430262 +140.9063 0.478093 +152.9062 1.022053 +156.9609 0.603904 +164.9062 2.46129 +166.9217 0.429006 +172.9558 0.117599 +177.9143 0.206754 +178.9215 0.344228 +179.9297 1.405649 +190.9221 0.265243 +191.9299 0.203765 +192.9373 0.108686 +193.9089 0.105843 +199.8751 0.211871 +206.9171 0.193623 +206.9283 0.107113 +212.883 0.752142 +214.8987 0.111291 +220.8962 15.62037 +227.8702 2.184543 +240.8777 1.517839 +240.8893 1.349024 +255.8651 2.348372 +270.8885 1.335192 +271.8603 0.446488 +298.8835 0.241969 + +# SampleName = Chlorthal-dimethyl +# InChI = InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 +# InChIKey = NPOJQCVWMSKXDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0046079999833636975 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.9093 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000001001000000010100010001010011000100101101111000000000000000000000000000 +55.0543 0.523594 +67.0543 0.545506 +77.0153 0.112441 +79.0543 0.445685 +83.0493 0.240459 +91.0544 0.409904 +98.9843 100 +152.9064 0.366832 +156.9607 0.23267 +164.9061 0.284347 +178.9219 0.28116 +179.9297 1.231216 +190.9221 0.107011 +191.9296 0.29573 +192.9378 0.2071 +206.9172 0.191345 +206.9282 0.218521 +212.8829 0.316673 +214.8984 0.275296 +220.8962 16.225877 +226.8984 0.190465 +227.8702 0.773906 +239.9147 0.106526 +240.8779 4.193636 +240.8893 0.860025 +255.865 4.009952 +270.8884 6.188192 +271.8599 0.406628 +284.8676 0.312696 +298.8834 3.712081 + +# SampleName = Quinmerac +# InChI = InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +# InChIKey = ALZOLUNSQWINIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03217599999061349 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0316 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000110010101010000100000000101011000000010010100001100001000101101111111000000000000000000000000000 +63.0228 0.159693 +87.0228 0.108856 +88.0306 0.135336 +89.0386 0.460597 +90.0464 2.371591 +92.0257 0.144885 +102.0464 0.536808 +113.0385 2.270357 +114.0464 4.905477 +116.0495 0.135756 +117.0335 0.17962 +118.0413 0.776538 +122.9994 0.236854 +131.0491 0.137077 +132.057 2.719319 +139.0414 0.12282 +140.0495 52.134382 +141.0572 100 +149.0153 62.185498 +150.0105 1.322554 +158.0599 0.594158 +161.0025 0.223153 +168.0556 0.203235 +174.0106 0.550498 +175.0183 0.901279 +176.0262 17.647171 +194.0368 6.458685 +204.0212 14.047152 +222.0317 1.440296 + +# SampleName = Tetraconazole +# InChI = InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 +# InChIKey = LQDARGUHUSPFNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0062120000734466885 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.0288 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000101100100100110101100000001110111000000010011000101000101001011110011111000000000000000000000000000 +50.015 0.537792 +51.0041 6.76277 +53.0022 0.682204 +57.0135 0.912955 +61.0073 3.936527 +62.0151 22.429693 +63.0229 50.90305 +64.0308 0.773862 +65.0386 3.613462 +66.9745 0.459075 +70.04 18.265881 +71.9761 0.22925 +72.9839 68.50792 +74.0151 1.396669 +74.9996 0.802431 +75.0229 1.865582 +76.0307 0.467705 +79.0178 1.265093 +81.0135 0.364338 +82.04 0.100501 +82.945 6.461955 +83.0292 0.542458 +86.0151 2.006904 +87.023 4.427718 +88.0308 7.101882 +89.0386 100 +90.0464 0.365686 +90.9746 0.340573 +95.0492 0.351501 +96.984 15.661682 +98.9996 11.364058 +102.0464 0.420278 +105.0449 0.231561 +106.945 1.877751 +107.0292 1.711359 +108.9607 0.381387 +113.0386 1.783934 +114.0464 0.427224 +115.0543 11.016295 +118.0416 0.107989 +120.0206 1.438136 +122.9996 9.225073 +124.0076 1.015476 +132.057 0.387931 +132.9606 2.639653 +133.0448 1.038831 +158.9764 0.263127 + +# SampleName = Thiram +# InChI = InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 +# InChIKey = KUAZQDVKQLNFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008383999983152535 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.9956 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000010000000000000000000100000110000001000110100001000000000000100000100000000010100000000000000001100000110000001010110000000000000000000000000000000 +55.0543 0.176282 +56.0495 4.326619 +58.0652 0.409609 +60.998 0.162315 +61.0106 1.085125 +63.9434 0.12388 +69.0698 0.148224 +71.9902 1.005366 +72.998 11.524645 +76.0215 14.213309 +76.9513 1.390404 +79.0541 0.195503 +81.0698 0.240847 +88.0215 100 +95.0492 0.163005 +119.9936 21.380037 + +# SampleName = Rifaximin +# InChI = InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) +# InChIKey = NZCRJKRKKOLAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01654800007599988 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.3451 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010010001000000011000001000111110010100010011011111010001000010110001011111011100010001110111111110111010101111111111000000000000000000000000000 +57.0346 0.445467 +59.0138 9.540636 +83.0502 1.106923 +85.0294 0.313502 +97.0659 0.293004 +105.071 0.436336 +107.0503 0.355293 +108.0454 0.293965 +111.0452 0.114383 +121.0534 0.13956 +121.0659 1.678847 +123.0816 7.6446 +125.0607 1.383696 +136.0767 2.882293 +151.0764 1.205343 +164.0717 0.932883 +277.0855 1.196291 +277.0987 0.109082 +279.0787 0.108239 +290.0936 0.407576 +291.1013 1.937157 +292.0854 0.131799 +292.1102 0.479931 +293.0793 0.438979 +293.0933 0.255173 +294.089 0.479286 +304.1091 0.922029 +305.0798 1.666926 +306.0884 4.380925 +307.0963 1.419899 +308.1041 4.364412 +309.076 0.36225 +317.0939 0.217495 +318.0864 0.562629 +319.1091 0.377351 +320.0675 0.488499 +320.104 0.561958 +330.0883 0.511171 +331.0966 0.325465 +332.104 4.482799 +333.0753 1.950401 +333.0897 1.341078 +333.1122 3.895311 +334.0835 2.355695 +334.1193 0.823833 +342.0874 0.146357 +343.0732 0.101284 +343.0966 0.403674 +344.082 1.42169 +344.1043 0.310907 +345.0888 1.705797 +345.1095 0.177883 +346.096 0.602241 +346.1197 0.552418 +347.1038 54.795922 +348.0984 0.240657 +356.1027 0.147819 +358.0828 1.249415 +358.1187 0.754381 +359.0912 19.833952 +360.0991 100 +361.1068 26.245618 +362.1146 14.677649 +370.1189 0.770116 +371.1037 1.274358 +372.0986 0.585107 +373.1057 2.197681 +374.1145 1.627599 +376.071 0.140242 +382.1554 0.136799 +384.1345 0.13226 +386.0781 4.672662 +386.1135 0.644358 +387.0857 3.724356 +388.0937 6.018935 +393.0971 1.6887 +396.1359 0.481712 +398.1508 0.237161 +400.0928 0.309635 +402.1093 2.1841 +403.1173 0.704068 +404.1252 0.505794 +410.15 0.630964 +412.1318 0.1227 +424.1286 0.106337 +426.1107 0.139276 +426.146 0.571797 +438.11 0.342468 +439.1652 0.467731 +440.125 0.295775 +440.1979 0.817125 +441.1332 1.217957 +442.1434 0.102156 +452.1252 0.560643 +454.1407 8.982385 +458.1708 0.251693 +464.1609 0.690998 +466.1408 0.28509 +468.1925 0.643349 +482.172 3.708811 +483.18 0.249174 +484.1878 0.64635 +510.1668 0.340685 +512.1827 1.109979 +692.2935 0.138952 + +# SampleName = Olanzapine +# InChI = InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 +# InChIKey = WXPNDRBBWZMPQG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04364000000123269 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1481 +# NumPeaks = 255 +# MolecularFingerPrint = 000000000000000000101000010000000001010000001010010000000000010000000000001111111010110101101001011110001000001100110111110010011000101011000101101111101011010111101000000000000000000000000000 +50.0151 4.041608 +51.0229 2.87678 +52.0182 1.087298 +52.0307 0.159251 +53.0022 1.753719 +53.0386 5.054047 +53.9975 0.206141 +54.0339 0.675409 +55.0179 0.320065 +56.0495 2.873158 +57.0573 0.616226 +57.9872 1.816313 +58.0651 6.80112 +58.995 9.979616 +59.9665 1.069408 +59.9903 0.605994 +61.0072 0.270992 +62.015 1.837956 +63.0229 7.200821 +64.0182 2.09567 +64.0308 0.676499 +65.0386 32.226994 +66.0338 0.605246 +66.0464 1.376318 +67.0417 1.420981 +68.0495 0.909268 +68.9793 22.480408 +69.9746 2.333548 +69.9872 1.621546 +70.0652 0.30862 +70.995 4.100033 +74.0151 3.05102 +75.0229 12.64512 +76.0181 2.34451 +76.0307 4.271899 +77.0385 6.806998 +78.0338 3.826346 +78.0464 2.21949 +79.0417 0.918892 +79.0543 0.665396 +80.0495 1.2388 +81.0335 0.837345 +81.9872 1.817708 +82.0651 0.260526 +82.9951 1.009222 +83.0603 0.23545 +84.0029 0.276016 +85.0107 0.910082 +85.0761 0.719419 +87.0229 1.507872 +88.0183 1.131888 +88.0308 2.674393 +89.0386 30.840704 +90.0339 3.856488 +90.0465 6.669791 +91.0417 2.774345 +91.0543 4.798271 +92.0495 3.223075 +92.9794 1.123758 +93.0574 0.580158 +93.9746 1.087857 +93.9873 0.590371 +94.0415 0.187229 +94.995 1.11626 +95.0492 11.743034 +95.9903 5.877314 +96.0029 2.189936 +96.0444 2.074576 +97.0108 0.598531 +98.0152 0.654012 +99.0229 4.76185 +100.0181 1.720753 +100.0308 3.377019 +101.026 0.829688 +101.0386 2.094342 +102.0339 5.096153 +102.0464 46.577473 +103.0417 4.004384 +103.0543 1.167435 +104.0495 2.751865 +105.0448 8.988451 +106.9951 0.667758 +108.0028 4.003787 +109.0107 13.3602 +110.006 0.278991 +113.0386 9.418594 +114.0339 8.429272 +114.0465 3.905334 +115.0417 6.216939 +115.0543 100 +116.0495 19.194524 +116.062 1.806244 +117.0573 6.906093 +117.9872 0.638687 +118.0414 1.328082 +118.0524 1.045904 +118.0652 0.802362 +118.9951 1.260865 +119.0492 1.876852 +119.0604 1.053271 +120.0029 2.536663 +120.0209 0.138368 +120.0445 1.863416 +120.9981 0.638192 +121.0107 1.763425 +122.0061 1.119825 +122.0186 2.290062 +125.0387 14.427168 +126.0338 2.421034 +126.0465 13.058149 +127.0417 49.37247 +127.0542 5.216824 +128.037 0.859722 +128.0495 9.829737 +128.0621 2.356624 +129.0447 11.479418 +129.0573 2.308834 +130.0401 9.099334 +130.0652 1.071763 +131.0605 1.237792 +132.003 0.151706 +132.0444 0.328389 +132.057 1.930504 +132.9981 0.975843 +133.0522 0.829333 +134.006 2.080615 +134.0185 1.556539 +134.0601 1.836057 +135.0138 0.595879 +136.0217 0.780768 +138.0339 1.231648 +139.0417 0.599589 +139.0542 1.570566 +140.0495 47.678377 +141.0451 1.452696 +141.0574 12.393827 +142.0527 13.29497 +142.0651 5.064099 +143.0492 2.605089 +143.0605 2.816791 +143.0731 0.6516 +143.9905 0.186068 +144.003 1.811976 +144.0445 0.854074 +144.0559 0.198916 +144.9987 1.451931 +145.0107 15.717292 +145.0648 3.652482 +146.006 10.09723 +146.0185 14.402448 +146.06 2.181346 +147.0138 0.789238 +147.055 0.32484 +148.0218 0.252023 +149.0058 0.919196 +150.0137 1.145325 +150.0466 0.230968 +151.0416 2.708107 +152.0496 13.815704 +153.0448 16.691103 +153.0574 8.346005 +154.0401 4.440493 +154.0526 6.114532 +154.0652 8.343122 +155.0604 13.355784 +156.0686 0.715381 +157.0106 0.335498 +157.0525 1.155375 +157.0765 0.198513 +158.0186 3.043236 +158.0478 0.301388 +159.0139 1.551885 +159.0264 1.705207 +159.0555 0.790092 +160.0215 0.790512 +160.0343 1.095742 +160.076 0.336423 +161.0166 0.578692 +162.0124 0.181323 +164.0494 1.061381 +165.0449 2.052599 +165.0573 0.35878 +166.0528 2.313668 +166.0649 1.741251 +167.0605 6.754861 +167.0726 1.844404 +168.0683 13.737817 +169.011 0.210202 +169.0646 0.621793 +169.0761 3.78774 +170.006 25.503929 +170.0601 20.81574 +171.0138 6.934091 +171.0553 3.438741 +172.0216 3.977801 +173.017 0.875922 +173.0294 0.631833 +174.0246 0.263376 +175.0089 0.175903 +177.0448 0.289727 +177.0574 0.35314 +178.0528 1.746141 +178.0653 0.710442 +179.0605 33.774956 +180.0557 7.104412 +180.0677 1.463614 +181.0639 0.367626 +181.0762 2.485748 +182.0717 0.64527 +182.0839 0.292931 +183.014 0.841918 +184.0216 5.686586 +185.0166 0.608718 +185.0294 5.126212 +185.071 0.601859 +186.0366 4.271371 +187.0323 0.19305 +189.0243 0.665563 +191.0606 0.341451 +192.0681 2.421577 +193.0636 0.805184 +193.0763 1.960995 +194.0714 2.709904 +194.0837 0.256918 +195.0794 0.23993 +195.0919 0.690676 +196.0218 0.894927 +196.0867 0.337613 +197.017 20.045967 +198.0247 7.124138 +198.037 1.379937 +199.0328 0.279733 +199.0457 0.209476 +200.0407 0.173049 +202.032 1.185767 +203.0604 0.187681 +205.0765 1.349771 +206.0715 2.363919 +206.0837 0.319715 +207.0793 2.562821 +208.0871 0.24419 +210.0249 1.510434 +211.0326 11.520118 +212.0406 1.046841 +213.0481 0.611119 +218.0719 0.583108 +219.0797 0.320912 +220.0869 2.524326 +221.0948 0.268435 +222.1028 0.237633 +223.0329 0.322692 +224.0403 0.981236 +225.0482 0.789487 +237.0485 0.233831 +238.0438 0.279757 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.039 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +55.0178 0.145544 +55.0542 0.161617 +57.0334 0.157869 +65.0384 0.322731 +69.0335 1.342146 +79.0543 0.291524 +83.0492 0.940837 +93.0336 0.171477 +95.0492 0.40241 +111.0441 0.326915 +121.0285 100 +122.0474 0.23811 +139.0391 15.205183 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014051999983166752 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0528 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +53.0033 0.446831 +57.9756 0.547161 +61.9706 8.869196 +63.9624 12.346799 +64.0193 0.668439 +65.0034 0.246243 +65.0271 0.521274 +65.9985 1.816821 +66.0111 0.546138 +68.0142 1.012168 +68.9983 0.144622 +76.0193 0.13706 +77.0033 2.343655 +77.9655 64.764009 +78.9733 30.458306 +79.9812 23.660417 +80.9651 0.252824 +81.022 0.564332 +88.0192 0.968386 +89.0271 7.612649 +90.0349 3.606471 +91.0301 2.357944 +92.0142 4.453587 +92.9982 0.719024 +93.022 1.181582 +93.9604 2.435033 +94.006 0.55429 +94.0299 0.124036 +95.0138 0.233765 +98.9313 1.428968 +103.0301 0.434238 +103.9904 0.660678 +105.022 28.56636 +106.006 4.455842 +107.9913 2.145585 +108.0218 0.131434 +108.985 0.121042 +109.0168 0.266969 +112.98 0.473519 +113.9422 0.979931 +114.95 0.400857 +115.0302 2.539006 +116.0506 3.110774 +117.0459 0.261131 +120.0091 1.648796 +120.0329 7.252661 +120.9931 4.456883 +121.0169 0.301091 +122.001 0.388458 +122.0248 0.250845 +123.9958 1.250008 +125.0037 6.317496 +126.0116 9.572402 +127.9909 0.272213 +130.0662 2.334623 +131.0251 10.494003 +131.0614 0.56794 +132.0329 15.183606 +132.0818 2.28772 +133.0408 0.306735 +135.9958 0.115434 +140.9987 1.189912 +141.9827 3.261339 +148.0279 4.701245 +151.0069 8.741767 +151.9908 1.234851 +152.9891 2.363247 +153.9969 1.800045 +155.0042 0.143459 +157.0407 0.277504 +167.0018 1.175999 +168.0099 0.386729 +168.9839 0.297279 +169.0175 0.565033 +171.0566 0.27285 +173.0719 0.29976 +178.9921 9.516148 +188.9658 100 +189.9735 4.277173 +197.0027 0.691421 +204.9605 2.777579 +214.9689 17.479527 +215.9527 0.961643 +232.9792 0.649469 + +# SampleName = Triallate +# InChI = InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 +# InChIKey = MWBPRDONLNQCFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000041674386 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.0091 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000010000000000000000000000000010100001000100100000000001000100110010100001000010000000000010001001000000110001111010110010000000000000000000000000000 +53.0022 1.300498 +53.9975 0.360096 +55.0542 0.224252 +57.0698 0.168739 +58.0651 1.720248 +69.0699 2.011679 +71.0854 0.135158 +72.9838 0.154705 +78.9404 0.211496 +80.0494 0.161793 +80.956 0.219879 +82.9449 4.963612 +86.06 38.618226 +88.0757 0.120888 +91.0542 0.853397 +96.9606 0.431736 +104.956 0.465329 +111.1168 1.474485 +113.0597 0.17698 +118.0321 1.55352 +128.107 1.998278 +140.9327 13.303025 +142.9217 100 +159.9483 0.128863 +160.0791 0.963683 +176.9094 1.070366 +201.9044 0.130472 +219.9152 0.324172 +261.9622 1.231538 +304.0096 0.312097 + +# SampleName = Indapamide +# InChI = InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) +# InChIKey = NDDAHWYSQHTHNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014051999983166752 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0528 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001100100111100100101000101001001011001100010111000011101110011100101010110111000110111110100101110101100011111111111000000000000000000000000000 +53.0032 0.190641 +61.9706 0.395385 +63.9624 2.379452 +65.9985 0.17055 +68.0142 0.51261 +77.0033 0.702018 +77.9655 2.971426 +78.9733 2.925681 +79.9812 3.647751 +81.0219 0.304237 +92.0141 0.87381 +92.9981 0.203448 +93.0219 0.37291 +93.9603 0.159719 +98.9313 0.351893 +103.9904 0.226081 +105.022 1.681248 +106.0059 1.395732 +109.0169 0.140475 +112.9799 0.131287 +113.9422 0.167811 +114.95 0.120937 +120.0092 0.163795 +120.9931 1.324263 +125.0037 0.124418 +126.0115 1.940174 +130.066 0.194556 +131.0249 0.155734 +132.0329 16.763252 +134.0247 0.278828 +141.9826 1.059844 +148.0278 3.525681 +151.0069 0.191191 +152.989 1.911292 +153.9969 0.272413 +167.0017 2.013467 +168.0095 3.312139 +169.0173 2.750437 +171.0563 0.175859 +173.0719 1.45143 +178.9917 0.22197 +188.9657 35.772338 +189.9735 8.354608 +194.9867 0.447548 +195.9947 2.986033 +197.0026 1.013384 +204.9605 0.796942 +214.9688 3.575858 +215.9527 12.033175 +230.9634 0.945771 +231.9714 0.438592 +232.9793 13.363171 +280.1097 0.232977 +300.0908 0.589106 +328.076 1.279836 +364.0528 100 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023631999994222497 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0896 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.0131 0.353099 +72.0444 100 +160.0369 1.726857 +168.0257 1.764425 +173.0322 0.138128 +188.0319 3.042539 +213.0836 0.518774 +233.0898 5.94399 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023631999994222497 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0896 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.0131 2.91141 +72.0444 100 +91.0416 0.191001 +113.0397 0.216459 +123.0354 0.475392 +125.0198 0.216935 +133.026 1.014997 +140.0307 3.466939 +141.0259 0.405051 +145.026 8.034708 +148.0306 0.623873 +160.0369 3.647745 +168.0256 1.661865 +173.0322 0.566447 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013748000014857098 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.07 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +62.9888 0.315928 +66.035 0.455597 +68.9958 3.260102 +91.0302 0.146894 +114.0349 0.712702 +127.0366 0.126966 +134.0411 1.243139 +141.0457 0.158575 +155.0377 0.309152 +164.0506 4.396063 +165.0458 1.0413 +166.0536 1.902938 +169.0409 0.136295 +180.0692 0.469597 +181.0772 0.195448 +182.0485 0.519744 +184.0567 8.804013 +185.0517 0.131818 +189.0465 0.563197 +190.0537 8.130832 +191.0616 100 +193.0405 0.843232 +194.0408 2.035373 +194.0487 0.34843 +196.044 0.465715 +200.0393 1.157459 +204.0629 2.157836 +208.0281 0.624789 +209.0521 99.776806 +210.0599 4.338452 +211.0677 77.291138 +214.0465 0.567191 +216.0503 5.43162 +222.0436 0.398025 +222.0731 0.560633 +224.0693 35.798282 +225.0469 3.206921 +228.034 1.949286 +229.0581 3.978287 +230.066 10.904656 +231.0739 54.579588 +234.0536 17.914276 +235.0491 4.037738 +242.0499 0.461671 +249.0644 13.509768 +251.0801 52.623914 +255.0573 0.895875 +262.0562 0.316871 +278.0437 0.191667 + +# SampleName = Rifaximin +# InChI = InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) +# InChIKey = NZCRJKRKKOLAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01654800007599988 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.3451 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010010001000000011000001000111110010100010011011111010001000010110001011111011100010001110111111110111010101111111111000000000000000000000000000 +482.1726 0.348816 +784.3454 100 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023631999994222497 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0896 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +51.023 0.257033 +56.0131 9.55288 +57.0135 0.278203 +63.0229 1.05923 +68.9947 0.177144 +71.0292 0.237953 +72.0444 100 +75.004 0.687135 +75.0229 2.054681 +81.0135 0.105813 +83.0292 0.932955 +90.0339 0.85014 +91.0417 1.188651 +95.0104 0.222995 +95.0292 0.665632 +99.0042 0.12608 +100.0182 0.895781 +111.0242 0.101653 +113.0198 1.03172 +113.0398 1.840942 +119.0105 0.214827 +120.0245 0.497016 +123.0353 3.911367 +125.0199 2.224414 +131.0303 0.281875 +133.026 1.652866 +138.0351 0.289903 +140.0307 3.030671 +141.0259 2.897267 +145.0261 10.718318 +148.0306 1.404928 +160.0371 0.603034 +168.0255 0.748126 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 334 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.0151 2.170835 +51.0228 2.84491 +52.0182 7.71046 +53.0386 6.362092 +54.0339 1.647343 +55.0179 1.41709 +55.0416 0.819377 +56.0495 40.870715 +57.0573 2.525005 +58.0651 100 +62.015 0.460128 +63.0229 2.271044 +65.0385 13.108242 +66.0464 27.731105 +67.0417 0.49973 +67.0543 0.39925 +68.0256 1.552029 +68.0494 4.425649 +69.0447 0.562747 +69.0573 0.491226 +70.0651 83.495835 +71.0603 0.767619 +71.0729 0.375316 +72.0807 6.441275 +77.0385 5.542186 +78.0338 15.678014 +79.0416 2.192262 +79.0541 3.222388 +80.0494 18.201344 +81.0334 0.423476 +82.0525 1.917036 +82.0651 5.83926 +83.0603 13.691034 +84.0682 13.553146 +89.0385 33.746526 +90.0464 67.87469 +91.0542 64.732025 +92.0495 2.645928 +93.0335 0.64194 +93.0448 0.468146 +93.0573 0.438777 +94.0416 2.523611 +94.065 2.999363 +95.0491 17.389423 +96.0443 17.209588 +96.0682 1.766182 +97.076 13.681601 +98.0838 20.249331 +99.0916 8.555316 +101.1073 0.723932 +102.0339 0.806226 +102.0465 0.496694 +103.0417 0.868963 +103.0542 12.740166 +104.0494 54.884994 +105.0335 23.004092 +105.0447 33.73423 +105.07 2.579151 +106.0652 2.796675 +107.0491 1.469335 +109.0648 5.828509 +109.0759 0.607644 +110.0601 0.648294 +111.0315 0.524712 +111.0915 4.010764 +112.0995 0.74658 +115.0542 4.845008 +116.0494 4.076871 +117.0447 0.585914 +117.0573 9.928936 +117.0698 0.592095 +118.0413 12.298947 +118.0526 2.063764 +118.0651 5.753876 +119.0491 14.049558 +119.0604 12.114412 +120.0443 0.563666 +121.076 5.50682 +122.0362 14.244661 +128.062 3.114895 +129.0447 7.50963 +129.0573 6.69544 +129.0699 0.87684 +130.0402 2.067589 +130.0526 2.310344 +130.0651 8.919762 +131.0494 14.19809 +131.0603 68.601399 +132.0443 3.258143 +132.0682 7.588337 +132.0807 2.614873 +133.0762 0.714423 +134.06 1.387581 +135.0554 0.726396 +135.0917 1.59363 +139.0542 0.670164 +140.0493 2.751778 +141.0699 3.491303 +142.0525 0.517429 +142.0654 0.74751 +143.0604 2.322759 +143.073 0.661704 +144.0557 0.79541 +144.0809 0.67386 +145.0643 1.516673 +145.0762 0.677425 +146.0601 0.710458 +146.0713 4.555747 +146.0964 0.439522 +147.0553 2.696617 +151.0542 1.580166 +152.062 40.403704 +153.0571 2.684839 +153.0699 5.051587 +154.0652 5.104836 +154.0777 1.460355 +155.06 2.970308 +156.0556 22.230195 +157.0637 1.900807 +158.0601 2.196033 +158.0712 3.248937 +160.0755 0.540704 +161.0471 6.859877 +163.0545 0.396722 +164.062 1.699328 +165.0699 56.107846 +166.0651 6.02641 +166.0776 8.302414 +167.0731 10.895861 +167.0854 14.002382 +168.0568 0.68312 +168.0807 7.18953 +169.0648 8.115653 +169.0887 1.529272 +170.0714 1.489995 +171.0663 3.196098 +171.0789 1.563807 +173.0821 3.789717 +174.0661 9.022781 +176.0619 12.597988 +177.0574 15.32661 +177.0697 14.92428 +178.0653 22.045639 +178.0776 42.569147 +179.0729 38.615642 +179.0849 8.916725 +180.0807 18.892287 +181.0646 2.431267 +181.0762 0.579042 +181.0885 1.905507 +182.0601 3.201555 +182.0723 2.138429 +182.0966 4.098882 +183.0675 2.288938 +183.1044 1.363042 +185.0813 0.399974 +189.0575 1.373998 +190.0651 20.515891 +191.0596 1.585147 +191.0728 19.70035 +192.0683 3.061495 +192.0807 34.099734 +193.0522 2.000897 +193.0762 4.108909 +193.0886 35.052915 +194.0964 65.142847 +195.0676 0.836136 +195.0805 4.470708 +195.0917 13.276699 +195.1045 3.097347 +196.0757 9.369549 +197.0832 3.379747 +201.0573 2.58961 +202.0652 6.645638 +203.0605 6.709444 +203.073 26.150852 +204.0683 19.022006 +204.0809 18.183688 +205.0525 1.908716 +205.0762 33.471549 +205.0886 9.566889 +206.0603 11.422107 +206.0718 1.839605 +206.0838 21.735522 +207.068 9.807828 +207.0785 0.583677 +207.0916 0.813574 +208.0757 17.134695 +208.0994 1.750006 +209.0469 1.636959 +209.1074 18.443256 +210.0913 10.256514 +210.1146 3.541148 +211.0627 2.398084 +211.0991 0.550386 +215.0603 2.746322 +216.0683 4.178367 +217.0762 12.1863 +218.0839 34.634485 +219.0917 81.081672 +220.0758 31.809165 +220.0869 6.398766 +220.0994 4.489412 +221.0475 0.640212 +221.0709 10.41973 +221.0831 4.839725 +221.0946 3.143227 +221.1072 1.980443 +222.0795 5.301744 +222.0913 69.920473 +223.0866 9.074355 +223.0987 9.630425 +224.0949 0.646381 +228.068 2.209961 +229.0761 13.698533 +230.0714 5.268927 +230.0839 2.614193 +231.0556 3.888057 +231.0792 7.287708 +231.0919 2.803072 +232.0632 29.59366 +232.0873 2.692402 +232.0997 2.021439 +233.0711 8.785537 +233.0824 2.838308 +233.0946 0.819409 +233.1073 1.981815 +234.0788 3.833803 +234.0901 17.623069 +234.1027 3.824586 +235.0865 3.08799 +235.0979 2.309188 +235.1097 0.744419 +236.0699 0.361766 +236.1177 0.826454 +237.1023 24.807153 +238.1101 7.249435 +241.0636 0.880233 +242.0837 0.548819 +243.0794 0.585125 +243.0921 1.567275 +244.0755 0.591112 +244.0869 2.849514 +244.0992 0.663152 +245.072 3.70431 +245.0823 4.064726 +245.0949 2.324877 +245.1074 1.641141 +246.0788 14.141372 +246.0903 3.660062 +246.1027 4.660722 +247.0866 77.687726 +248.0817 5.426147 +248.0943 4.873254 +248.1061 0.831198 +249.0899 10.586209 +249.1019 1.308009 +249.1135 1.527824 +251.0817 2.934628 +255.0792 2.034113 +255.0911 0.476542 +256.0868 5.852562 +256.0989 0.544886 +257.0704 0.646306 +257.0825 0.638558 +257.0947 1.340772 +258.0666 1.32948 +258.0787 0.614084 +258.0905 0.887148 +258.1026 1.277851 +259.075 8.206603 +259.0978 20.390439 +260.0813 1.428144 +260.0932 3.047199 +260.1057 1.992653 +261.101 12.980803 +261.1137 3.843484 +262.0975 1.616451 +262.109 2.00657 +263.1178 1.372658 +264.1134 4.516642 +265.0971 11.780897 +270.1021 0.530666 +271.1107 1.453753 +272.0819 2.393708 +272.0942 0.515809 +273.0894 2.264918 +274.0971 8.822653 +274.1091 4.566368 +276.1245 2.395761 +280.0856 1.177026 +283.0978 1.415632 +288.0879 1.468222 +288.113 0.561516 +293.0938 0.629838 +294.1021 0.545264 +297.1142 0.473019 +301.1089 0.675362 +306.1023 2.109924 +307.1109 0.767435 +308.1051 1.863485 +308.1192 1.452975 +309.1137 1.761589 +317.0953 0.830387 +318.0888 0.85269 +319.098 1.338762 +320.1049 1.779732 +321.112 2.769532 +322.1199 0.623387 +323.1297 4.549253 +331.0978 0.465099 +332.1054 2.305805 +333.1133 12.531977 +335.0928 0.777516 +335.1312 4.054277 +337.1084 0.878839 +337.1439 2.557853 +346.1075 0.788235 +347.1305 3.54842 +349.11 0.786452 +350.1169 1.594202 +350.1399 19.803131 +351.1249 10.276255 +351.1476 2.115251 +359.1163 7.432695 +360.1245 28.785716 +361.1097 2.833651 +362.1024 5.890662 +364.1188 1.594894 +364.1554 1.878785 +374.1401 2.477136 +376.119 5.052743 +377.1264 8.185629 +378.1351 77.210299 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 228 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +84.0089 0.522284 +85.0294 0.100122 +93.0346 0.28833 +95.0138 3.679576 +96.0091 0.125181 +97.0295 0.290783 +99.0087 0.76293 +100.0768 0.320334 +108.0215 0.140533 +109.0294 4.767928 +111.0087 0.33631 +119.0138 1.699179 +119.0499 0.109106 +123.0088 0.804832 +124.0165 0.640197 +124.0766 0.120475 +124.988 0.560499 +125.0243 0.803622 +125.072 1.96748 +126.056 1.114887 +128.0353 0.271921 +134.0247 0.669252 +135.0088 2.010515 +136.0401 0.238974 +136.0766 0.602372 +136.988 0.394469 +137.0243 1.855297 +138.032 0.121623 +138.0558 0.615581 +138.0924 0.113245 +140.0353 0.962284 +140.0716 0.464426 +141.0191 0.150145 +142.0145 13.36693 +142.9985 1.432083 +143.0824 1.094001 +147.0451 1.836168 +149.0608 0.577004 +150.0196 0.443963 +151.0038 0.4923 +151.0275 0.123119 +152.0353 5.860176 +152.0717 1.469474 +153.0191 0.466822 +154.0384 0.389658 +154.0874 0.870602 +159.0448 0.25727 +159.0815 0.246552 +161.061 0.46625 +162.02 0.456233 +163.0037 5.90243 +164.0117 0.61941 +164.0716 2.080568 +166.0145 0.269359 +166.0513 0.112478 +167.0223 1.269391 +168.0302 6.883538 +168.0666 3.586399 +169.0255 0.560966 +169.0619 4.53113 +171.0817 0.311603 +172.0532 0.291374 +173.0607 15.346822 +178.0145 0.36578 +178.9986 0.438347 +179.0825 0.77228 +180.0303 3.952321 +180.0666 1.662659 +181.0381 0.884763 +181.0618 0.714055 +182.082 2.491817 +186.0688 0.148131 +187.0764 7.838915 +189.0559 0.123181 +189.0668 0.434032 +192.0539 0.230715 +195.0773 1.113011 +196.025 1.876207 +196.061 0.460868 +197.0931 5.101828 +198.0771 0.266596 +199.0397 0.104095 +199.0764 0.373301 +201.0557 1.13846 +203.0714 2.024252 +207.0775 10.570121 +208.0615 2.622204 +211.04 0.295161 +211.0768 1.859479 +213.0554 0.784093 +213.0919 0.350695 +215.0712 0.362722 +217.0506 27.623805 +221.097 0.241761 +223.0773 0.433474 +225.0881 12.380163 +226.0724 1.72058 +227.0352 0.233773 +227.0714 1.18784 +229.0505 1.318538 +229.0871 1.571387 +231.0666 0.73176 +234.0685 0.309884 +237.092 0.336267 +238.0638 0.266448 +239.0714 1.939667 +240.0427 4.951944 +241.0507 0.479268 +241.0871 1.351718 +243.0665 0.126287 +247.0755 0.241289 +249.0556 0.151955 +249.0918 1.119112 +250.0632 0.250153 +251.0712 1.260436 +252.0788 0.122366 +253.0507 0.244266 +253.0869 1.153912 +254.0823 0.266644 +255.0663 29.56211 +256.0976 0.36859 +256.1347 0.255188 +257.0456 2.615922 +257.0817 0.694764 +258.1135 0.139109 +260.0471 0.119756 +261.0554 0.280314 +263.0708 0.132164 +265.0869 3.281011 +266.0949 0.123386 +267.0662 1.092572 +267.1023 0.724082 +268.0974 0.295947 +268.1341 0.411259 +269.0819 6.553668 +270.1136 0.299681 +271.0979 0.132464 +273.0768 16.79731 +275.0714 3.598407 +276.0797 0.311451 +277.0502 0.527447 +277.0869 0.114102 +278.0585 0.902473 +278.0815 0.113083 +278.1186 0.343945 +279.066 0.730607 +280.0747 0.129868 +280.0973 0.261013 +281.0818 2.053474 +281.1053 0.108729 +282.1132 0.598662 +283.0975 1.515953 +284.129 0.58964 +285.0765 0.881772 +290.0822 0.118837 +291.0663 1.408495 +292.0739 0.359164 +292.0975 0.128816 +292.1346 0.666838 +293.082 9.796607 +294.0901 1.140227 +294.1136 0.418346 +294.1499 1.930151 +295.0612 0.731231 +295.0974 0.344555 +296.0921 0.14634 +296.1292 1.981079 +297.0768 6.467702 +300.1244 0.548467 +304.0619 0.365365 +305.0456 1.284338 +305.1059 0.407053 +305.1301 0.112688 +308.0928 1.038147 +308.129 0.145211 +309.0769 6.618733 +310.145 2.410238 +311.0927 1.950118 +312.1244 1.839336 +312.1605 0.888145 +313.0716 0.115893 +314.14 1.305005 +318.0771 0.402714 +318.1135 0.499854 +319.0614 1.314808 +320.0695 0.467988 +320.1289 2.408999 +321.0639 0.125181 +321.101 0.222003 +322.0479 0.288502 +323.1161 0.520369 +323.1396 0.225571 +326.1037 1.490098 +326.1396 2.444085 +327.0882 0.646856 +328.1554 2.829027 +334.0709 0.323578 +335.0564 0.405005 +335.1404 0.245709 +336.089 1.158623 +336.1242 6.151602 +337.0721 4.619373 +337.0951 0.818164 +338.0807 0.861266 +338.1398 10.049232 +340.1189 1.481286 +349.0958 0.257998 +353.1507 1.7622 +354.1346 4.38994 +356.1503 3.355741 +358.1297 100 +359.132 0.121347 +362.0668 0.255345 +363.0506 0.567525 +363.1342 0.546195 +364.1191 3.338198 +371.161 12.38173 +380.077 0.720423 +381.0613 0.301453 +381.1456 1.350975 +382.1295 6.443943 +399.1559 8.308657 +400.1399 13.478312 +408.1088 3.20732 +425.135 0.425687 +426.1193 8.073441 +443.1458 1.796848 +444.1295 1.962264 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.010271999997257808 +# MSLevel = MS2 +# IonizedPrecursorMass = 443.146 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +142.0145 1.273006 +152.0354 0.103974 +163.0038 0.195264 +168.0302 0.818094 +169.0616 0.278962 +173.0607 1.499319 +180.03 0.218375 +187.0763 0.528218 +196.0251 0.226038 +197.093 0.201592 +207.0774 0.546542 +208.0613 0.158979 +217.0506 2.300642 +225.0881 4.770461 +229.0502 0.109536 +255.0661 0.669309 +269.0817 0.197329 +273.0768 4.597703 +293.0819 0.360435 +297.0769 0.197474 +311.0925 0.16164 +323.1399 0.289443 +326.1039 0.136111 +336.0883 0.169258 +337.072 0.5342 +338.1401 1.148617 +354.1339 0.500309 +356.1511 0.477399 +358.1296 10.330017 +363.1353 0.256824 +364.1191 1.921362 +371.1612 3.209564 +380.0772 0.183713 +381.0612 0.141412 +381.1455 2.371153 +382.1295 1.465566 +399.1562 32.812606 +400.14 13.923578 +408.1081 0.186984 +425.1354 1.360352 +426.1195 27.338154 +443.1461 100 +444.1298 3.851346 + +# SampleName = Chlortetracycline +# InChI = InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31) +# InChIKey = DHPRQBPJLMKORJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017375999959767796 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.107 +# NumPeaks = 302 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000111011111010101010101011010110011010010001100010110100111111110111110111111111111000000000000000000000000000 +57.0345 0.147345 +59.0138 2.431365 +63.0239 0.153079 +65.0395 0.194451 +65.9985 1.089379 +67.007 1.229925 +68.9981 0.976263 +79.0552 0.144491 +81.0218 0.164987 +81.0345 0.17801 +83.0138 0.229233 +84.009 3.607985 +86.0247 0.836391 +87.0087 1.620445 +91.019 0.128479 +91.0554 0.170794 +93.0345 0.569964 +95.0137 0.257582 +95.0504 0.177361 +96.0091 0.209741 +96.9931 0.795166 +97.0294 0.158923 +99.0088 1.621535 +100.0767 1.302795 +102.0561 0.99437 +105.0345 0.250427 +107.0501 1.08378 +108.0216 0.686424 +109.0294 3.457724 +111.0089 0.973335 +111.0453 1.199039 +117.0349 0.560604 +119.0138 0.607024 +119.0501 0.305619 +120.0454 0.162427 +121.0294 0.272969 +121.0658 1.462232 +122.0008 0.153753 +123.0088 0.507433 +123.0452 1.278121 +124.004 0.837408 +124.0165 0.776237 +124.0769 0.597504 +124.9878 0.333405 +125.072 5.928219 +125.9877 0.235971 +126.0196 0.940882 +126.056 4.184209 +126.9956 12.868537 +131.0502 0.322489 +133.0295 3.238819 +134.0245 0.230323 +135.0088 5.110193 +135.0452 2.852146 +136.0165 0.337399 +136.0403 2.380192 +137.0242 1.598086 +139.0152 1.434532 +139.0401 0.168932 +140.0036 0.234182 +141.9828 1.271224 +142.0146 2.661786 +142.9986 2.565394 +145.0295 0.909629 +146.0375 0.886229 +147.0452 4.508744 +148.0768 0.189036 +149.0244 2.969059 +149.0607 5.553675 +149.9958 0.209447 +150.0196 0.263475 +151.04 0.28685 +152.0354 2.097458 +152.0719 0.306575 +153.0112 1.368927 +153.0557 0.20266 +154.0384 1.258691 +154.9907 0.666944 +160.0166 1.65008 +161.0243 4.771471 +162.0196 6.557479 +163.0038 9.407419 +163.0401 1.833469 +164.0115 0.914002 +164.0353 0.826467 +164.0715 0.711784 +165.0429 0.689045 +165.0555 0.229306 +165.067 0.275775 +166.0872 1.141226 +166.9905 0.694056 +167.0222 0.987338 +169.0062 49.912986 +169.0618 2.962113 +170.9854 6.023081 +173.0241 1.044833 +174.0323 0.612892 +175.0036 0.661419 +175.04 5.643329 +177.0426 0.177643 +178.087 0.189367 +178.9906 2.64804 +179.9989 1.016925 +180.0302 13.575175 +181.0062 0.523715 +181.0143 0.66861 +181.0381 0.726032 +181.0506 0.197134 +182.0142 0.282489 +185.0608 0.336823 +187.0395 0.162598 +189.0193 0.655502 +189.0557 0.234354 +191.0267 0.221686 +191.0349 2.32032 +192.0667 0.717272 +192.1031 0.26557 +193.0064 2.278458 +193.0505 4.979509 +194.014 0.709125 +194.9854 71.569018 +195.9926 1.1905 +197.001 30.162215 +199.0398 0.264749 +199.0764 2.886474 +203.0271 0.264675 +205.0059 0.689499 +206.0139 6.158542 +207.0218 10.513962 +207.9931 3.075204 +209.0608 0.97962 +209.0931 5.439886 +211.0759 0.254066 +212.0478 0.251689 +215.0358 0.241631 +217.0053 0.178525 +217.0424 3.43463 +219.0217 2.568898 +220.0296 4.443249 +221.0012 2.116227 +221.0375 17.583064 +222.0089 0.94822 +223.0166 2.342862 +223.0764 0.669701 +224.0248 0.140154 +224.0474 0.276351 +225.0561 0.327781 +227.0713 1.994646 +229.0056 0.313435 +229.0427 0.535476 +230.014 0.253024 +231.0217 3.832329 +233.0009 0.166972 +233.0373 1.153857 +235.0168 4.004336 +235.0531 25.26387 +236.0479 0.171284 +236.0929 0.731594 +237.0323 0.576199 +237.0555 0.723765 +238.0039 1.718393 +239.0715 0.896422 +243.0215 1.986523 +244.0298 0.318654 +245.0374 14.395088 +246.0087 0.632947 +247.0168 4.170586 +247.0525 1.200889 +248.0245 19.833258 +248.9961 0.261968 +249.0325 1.527764 +250.0036 0.563764 +251.0118 1.039198 +251.0351 0.260118 +252.0428 0.998058 +253.0508 1.464193 +254.0219 0.901592 +255.0207 0.228338 +257.0374 5.247603 +258.0169 0.88112 +259.0163 1.374305 +259.0533 1.973378 +260.0249 1.367996 +261.0322 3.937065 +263.048 44.646002 +263.9828 0.654889 +264.0197 0.779656 +264.0428 0.237747 +265.0272 2.285882 +265.0505 0.185839 +267.0215 0.291383 +267.0665 0.823662 +270.01 0.217839 +271.0167 9.223271 +271.0527 0.587801 +273.0324 4.183866 +273.0558 0.578503 +274.0038 2.163676 +275.0118 0.537743 +275.048 4.956942 +276.0428 0.537228 +276.991 0.742571 +277.0503 0.258746 +277.9988 0.2733 +278.0222 0.950401 +279.0066 2.784372 +279.0424 0.997151 +281.0374 1.318342 +283.0166 1.946364 +283.0529 0.171885 +284.0231 0.565712 +285.0323 9.319701 +286.0043 0.924538 +286.0412 0.225165 +287.0117 5.203486 +287.0478 0.826529 +288.0199 1.392964 +288.0796 3.786265 +289.0273 15.054792 +290.0356 0.319855 +291.0427 1.740323 +292.0143 0.311536 +292.0381 1.06615 +292.1112 1.223787 +293.0462 0.242905 +296.0329 2.022456 +297.0325 1.117605 +299.0108 0.258354 +299.0481 2.316008 +300.0273 1.160644 +300.0435 0.722638 +301.0272 6.154058 +302.0352 0.926241 +303.0428 5.079479 +304.1106 0.779165 +305.0223 4.59819 +306.0906 2.053807 +307.0378 24.623829 +309.0324 0.936042 +310.0044 0.282501 +311.0112 1.234102 +312.0195 2.421185 +312.0792 0.550374 +313.0273 0.898958 +313.9992 0.659349 +314.059 0.652659 +315.0064 0.752078 +315.0428 0.283408 +318.0536 1.074444 +319.0377 8.10743 +320.0323 1.445191 +322.012 0.241092 +324.0274 0.513755 +325.0271 3.233514 +327.0067 1.640733 +327.0435 1.607654 +328.0745 3.318415 +329.0221 5.544438 +329.9935 0.533357 +330.0903 3.155364 +331.0379 0.802859 +332.0703 0.2813 +334.0852 0.212926 +338.0001 0.339812 +338.043 2.722344 +341.0256 0.349919 +341.994 1.357742 +342.0544 0.777046 +343.0382 2.824286 +344.0461 0.316731 +345.0162 0.152515 +346.0848 0.817512 +347.0328 5.081207 +348.1008 0.922885 +351.0069 0.518606 +352.0218 1.719202 +353.0215 1.250445 +354.0536 0.520934 +354.0909 0.294127 +356.0091 1.211952 +356.0704 1.263689 +356.1139 0.31161 +357.989 1.106053 +359.0338 0.225839 +364.0953 2.359206 +368.0162 0.319157 +369.0174 1.158831 +370.0331 4.813223 +370.0855 1.086083 +371.0324 2.268289 +373.0115 0.265398 +387.0275 1.281931 +388.0954 1.329882 +389.0432 0.642221 +392.0906 100 +397.0114 0.291297 +398.0802 0.190249 +399.0759 0.311769 +399.9988 3.194837 +415.0228 1.005911 +416.0908 0.913561 +460.0812 0.26176 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023631999994222497 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0896 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +56.0131 0.771739 +72.0444 100 +140.0306 0.324685 +145.0261 0.873395 +160.0369 5.684577 +168.0256 1.963134 +173.0323 0.73474 +178.0476 0.145689 +188.0318 1.812674 +233.0898 0.133279 + +# SampleName = Fenthion-sulfoxide +# InChI = InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 +# InChIKey = DLAPIMGBBDILHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.013589999980467837 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0222 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000000011100100100000100000001000000100001000000001000100000110000000000101100100000000011011010111010000101101111000000000000000000000000000 +79.0542 0.144633 +91.0542 0.204236 +93.0099 0.357259 +104.062 2.004532 +105.0699 4.158515 +107.0492 0.229181 +109.0051 0.674113 +111.0262 0.207074 +121.0648 0.403525 +122.0726 0.180119 +123.0263 0.295132 +124.9818 0.909877 +125.0421 0.105331 +127.0155 4.227687 +134.0185 0.183167 +135.0264 0.30856 +136.0342 0.727255 +136.052 0.14943 +137.042 0.703215 +138.0135 0.692729 +138.0499 0.298386 +139.0213 1.15675 +141.9851 0.106335 +142.9928 1.117945 +152.9826 0.615917 +153.0369 0.706869 +153.9906 2.137406 +154.0447 1.968968 +165.9906 0.127523 +166.9985 0.554097 +168.0605 0.257461 +169.0139 0.70185 +169.9855 0.427716 +170.0219 3.81844 +170.9933 0.136645 +185.009 0.302376 +186.0165 0.395338 +199.0519 0.733984 +200.0058 0.802489 +201.0404 7.528779 +216.0548 0.166026 +217.0088 0.268202 +217.0627 1.141985 +219.0244 0.27194 +229.0086 0.199735 +231.0241 0.245362 +231.9779 0.61809 +232.0319 11.774702 +233.0397 2.321877 +245.0395 0.373995 +245.9933 0.112075 +246.9647 0.560717 +247.0193 0.44214 +247.973 0.476669 +249.9876 0.320454 +261.9883 4.963637 +262.9961 3.863089 +264.004 22.376219 +264.975 0.355764 +265.9824 0.195212 +277.0114 0.29163 +278.0197 20.454315 +279.9988 100 +281.0066 0.887618 +295.0223 73.741836 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0151 12.017651 +51.023 9.167443 +52.0308 0.210451 +53.0022 5.54219 +53.0386 9.128736 +53.9975 0.301798 +54.0339 3.091974 +55.0179 5.636006 +55.0417 3.542309 +56.0495 2.13126 +57.0573 0.276603 +58.0651 5.389029 +61.0072 0.996228 +62.0151 5.261699 +63.0229 20.047793 +65.0386 28.60746 +66.01 0.336311 +66.0339 0.182257 +66.0464 1.008524 +67.0179 0.698281 +67.0417 1.279417 +67.0542 0.606934 +68.0256 0.309123 +68.0495 1.514469 +68.9971 11.604021 +70.0651 0.828584 +72.0444 0.517826 +74.015 5.24008 +75.0229 16.182846 +76.0307 6.106506 +77.0021 1.361915 +77.0385 11.828301 +78.0464 9.350436 +79.0178 0.968499 +79.0542 1.070526 +80.0494 0.990391 +81.0335 1.759772 +82.0651 0.687354 +83.0366 1.041175 +84.0444 0.257966 +86.015 1.765323 +87.0229 5.939784 +88.0308 4.236821 +89.0386 31.662704 +90.0464 1.871709 +91.0542 23.369419 +92.0257 0.186361 +92.0495 0.241506 +94.0413 0.624274 +94.0653 0.244377 +95.0492 25.071085 +98.0151 2.005818 +99.023 2.033088 +101.0386 2.477867 +102.0464 20.457871 +103.0542 8.251237 +104.0619 0.196543 +105.0448 18.48125 +107.0493 0.672898 +113.0386 13.542768 +114.0464 4.182378 +115.0543 95.925202 +116.062 2.312425 +117.0702 0.150156 +118.0413 1.914241 +119.0492 1.565397 +125.0386 2.429174 +126.0464 23.922062 +127.0542 10.109164 +128.0621 26.784538 +129.0447 4.568554 +129.0698 0.725484 +131.0492 3.95572 +132.057 2.146968 +137.0387 2.800958 +138.0464 2.47915 +139.0543 100 +140.0621 3.35771 +141.0699 4.896274 +142.0413 0.220871 +143.0492 0.28202 +144.057 0.757407 +145.0648 3.855822 +149.0385 1.030259 +150.0465 25.290625 +151.0543 5.271063 +152.0621 43.022356 +153.0699 2.736605 +155.0493 0.992106 +155.0604 9.410453 +156.0573 0.325289 +157.0649 0.208286 +161.0599 0.129907 +162.0464 2.027838 +163.0542 29.906475 +164.062 6.754772 +165.07 20.180709 +167.0491 0.663248 +168.057 5.159415 +169.0648 19.248028 +174.0464 2.48667 +175.0544 0.548673 +176.0621 10.867361 +177.0696 1.177359 +178.0779 1.20844 +179.0604 7.406448 +181.0645 1.139031 +183.0809 0.206432 +185.0597 0.679502 +187.0543 4.711829 +188.0619 1.173899 +189.07 3.577618 +192.0569 0.634685 +193.0648 1.463164 +194.0365 0.724745 +196.0519 1.570819 +200.062 1.291497 +203.0601 0.509273 +203.0725 0.153851 +220.0519 0.24027 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013748000014857098 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.07 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +62.9888 0.116187 +68.9957 0.696153 +164.0504 0.164815 +182.0486 0.192164 +184.0567 0.48388 +190.0534 0.288447 +191.0615 11.728765 +200.0392 0.276753 +204.0629 0.314916 +208.0277 0.115296 +209.0521 18.403525 +210.0598 0.531575 +211.0677 24.037861 +216.0503 1.139239 +222.0435 0.18415 +224.0693 14.112765 +225.0466 0.287494 +228.034 0.383691 +229.0582 0.281478 +230.066 3.792147 +231.0739 30.702504 +234.0536 6.286358 +235.0488 1.350715 +242.0493 0.212989 +249.0644 3.680428 +251.0801 100 +255.0572 0.144024 +278.0428 0.11002 +295.0696 0.519718 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +56.0495 1.152911 +57.0573 0.402678 +58.0651 0.509927 +67.0543 0.165671 +70.0652 1.997864 +71.073 0.330048 +72.0808 22.049287 +84.0808 12.939396 +85.0886 0.463264 +86.0964 4.0366 +96.0808 0.344813 +98.0965 2.076098 +99.0918 0.329157 +99.1043 0.734286 +113.1073 0.109446 +135.048 0.857694 +136.0558 0.784121 +150.0716 0.174895 +151.0668 0.198083 +152.0746 0.108946 +154.0664 0.207998 +156.0811 0.214613 +161.0511 0.104566 +162.0716 0.229731 +163.0429 0.29516 +163.0667 1.187297 +169.0763 0.234472 +174.0594 0.185705 +174.0717 0.104533 +175.067 0.415911 +175.0794 0.178371 +176.0507 0.25958 +176.0745 0.621904 +178.0538 0.105557 +179.0617 0.248528 +182.084 0.248173 +183.0918 0.307359 +184.0634 0.599632 +184.0757 0.428056 +187.0665 0.108155 +188.0507 0.21071 +189.046 1.04373 +189.0823 1.125555 +191.0618 0.616417 +197.0713 0.295014 +197.1074 0.310126 +201.0821 0.172032 +202.0542 0.19192 +202.0666 0.463633 +202.0907 0.100861 +203.0617 11.080034 +203.0979 0.785674 +204.0696 17.103503 +205.0775 1.560609 +206.1212 0.347962 +215.0622 0.529418 +215.0984 0.212417 +216.0698 1.164641 +216.0812 0.172685 +217.0408 0.414907 +217.0774 2.390332 +217.0899 1.267845 +217.1137 1.36211 +218.0854 0.262276 +218.0979 0.175784 +219.093 0.934614 +225.0663 0.162309 +225.1024 1.020684 +227.0981 0.968699 +229.0774 1.67617 +230.0492 0.666193 +230.0852 0.709018 +231.0931 10.664509 +232.1009 0.303535 +233.1086 0.186858 +235.0516 0.170586 +238.0977 0.1787 +238.1342 0.100809 +239.0816 0.413596 +239.1181 0.409884 +239.1546 0.196717 +240.1133 0.201204 +243.0568 0.399155 +243.0932 0.579417 +244.0646 0.276199 +245.1087 100 +252.1134 0.226716 +255.137 0.20876 +257.1085 5.524298 +258.0675 1.608602 +259.088 0.195846 +259.124 0.982401 +260.1196 1.395295 +266.1288 0.705765 +266.1653 0.274189 +267.1368 0.384713 +268.1447 1.370206 +271.0753 0.154361 +271.0881 0.18559 +273.1271 0.112979 +273.14 0.921933 +275.1429 0.931477 +281.1159 0.515041 +285.1274 3.656289 +286.0988 11.692003 +287.1433 0.606259 +288.1509 3.961365 +289.0983 0.177368 +294.1236 0.593029 +294.16 0.932035 +296.1759 1.614577 +299.108 0.152062 +300.1145 1.021644 +300.1506 0.512643 +301.1223 0.700242 +312.1341 0.183889 +314.1302 1.264545 +314.1665 10.274202 +316.1823 49.011464 +317.1846 0.203913 +322.1555 0.852074 +340.1656 0.43656 +342.1615 45.730309 +360.172 55.545269 +361.1744 0.21493 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04919200000585988 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0167 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +90.0338 0.656678 +98.9996 0.699976 +126.0105 0.781807 +154.0166 100 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 403 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +50.0151 0.598066 +51.0229 0.79068 +53.0023 2.148884 +53.0386 1.764527 +54.0339 1.790136 +55.0417 0.594249 +55.0543 0.467407 +56.0495 31.718869 +57.0574 5.253527 +58.0652 91.730366 +63.0229 2.834863 +65.0386 1.846839 +67.0417 4.650414 +68.0131 0.445127 +68.0495 2.519814 +70.0652 67.658209 +71.0292 0.905157 +71.073 4.803727 +72.0808 11.385663 +74.0152 0.386845 +75.0229 5.616895 +77.0386 2.332907 +78.0465 0.429372 +79.0543 0.477648 +80.0495 2.734816 +81.0575 0.561287 +82.0652 33.933998 +83.0292 10.939705 +83.0604 8.248893 +83.073 2.756664 +84.0371 0.851286 +84.0809 0.736483 +85.0761 3.012905 +87.023 0.644822 +89.0386 24.860492 +90.0339 1.390726 +90.0466 0.663141 +91.0543 3.899129 +92.0495 0.828497 +95.0293 1.964724 +95.0492 2.825661 +95.0605 2.814786 +96.0371 0.92789 +96.0444 0.717388 +96.0683 0.539587 +97.045 0.573241 +97.0761 8.900738 +98.04 0.646129 +98.084 2.039797 +99.0917 2.02931 +101.0387 2.913071 +102.0464 3.232422 +103.0543 10.909532 +104.0496 4.584484 +105.0449 2.129142 +107.0292 30.347279 +108.0245 2.106611 +108.0371 8.7262 +109.0449 32.528179 +110.0402 7.757468 +113.0399 4.635359 +114.0341 0.841614 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1.530371 +150.0588 0.858797 +150.0716 2.202353 +151.043 0.420233 +151.0544 0.475943 +152.0508 7.9112 +153.0451 0.904156 +154.0403 1.876311 +154.0654 4.871196 +155.0605 29.96599 +156.0447 3.20164 +156.0682 6.701594 +156.0809 5.652007 +157.0447 2.920845 +157.0761 4.066395 +157.089 1.690039 +158.0403 12.632867 +159.0354 0.744033 +159.0483 0.787937 +159.0922 0.745063 +160.0434 5.172526 +160.0559 2.435823 +161.0514 4.513767 +161.0635 3.527368 +162.0354 4.020231 +162.0464 2.44878 +162.0714 4.671811 +163.043 0.483634 +163.0545 2.19695 +164.0507 7.613245 +165.045 0.623954 +165.0827 0.637318 +166.053 1.414628 +166.0662 0.597768 +167.0606 2.308961 +167.0727 0.745753 +167.0979 0.400882 +168.0685 1.485424 +168.0806 0.657369 +169.0452 0.449752 +169.0762 7.118035 +170.0528 1.75461 +170.084 6.548325 +171.0611 0.481228 +171.0922 0.421899 +172.0558 2.471629 +172.0992 0.363044 +173.0512 7.428051 +174.0353 0.659432 +174.0591 5.587248 +175.0667 10.277587 +176.0506 3.244545 +176.0624 1.433555 +176.0748 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+235.0795 12.636669 +236.0515 6.366956 +236.0623 2.418223 +236.0747 12.32166 +236.0873 6.662793 +237.0587 5.856924 +237.0826 10.885453 +237.0946 0.9018 +238.0464 1.70408 +238.0668 9.306068 +238.09 0.892495 +239.0541 13.149424 +240.0622 51.098514 +241.0574 2.79163 +241.0696 21.620933 +242.0654 3.215024 +242.0772 21.179294 +243.0499 0.638573 +243.0727 2.937683 +243.0922 2.059739 +244.0572 2.21121 +244.0804 4.680382 +244.0993 1.181305 +245.0643 4.327852 +246.0711 1.400272 +247.0668 7.519966 +247.0787 0.776816 +248.0622 2.758132 +248.0747 13.522846 +248.0873 1.366693 +249.0699 2.760178 +249.0824 28.019474 +250.0671 3.318301 +250.078 2.185556 +250.0901 14.861494 +251.0741 1.888676 +251.0855 2.777822 +251.0981 2.931158 +252.0602 2.834304 +252.0822 2.329023 +253.0568 2.463404 +253.0701 5.71651 +254.0422 3.111089 +254.0651 8.770937 +254.0779 6.76037 +255.0495 19.095796 +255.073 23.52685 +255.0856 1.829377 +256.0572 60.4226 +256.0806 5.281095 +257.0649 9.308171 +257.0889 1.938846 +258.0723 3.750866 +259.0438 1.533158 +259.0664 1.933801 +260.0748 10.201534 +261.0824 15.302868 +262.0777 20.514325 +262.0904 6.085167 +263.0629 2.831188 +263.0854 6.986782 +263.0983 15.003569 +264.0464 0.632829 +264.0934 5.761212 +264.1062 1.616165 +265.0572 0.568749 +265.0772 1.897408 +265.1008 2.958231 +265.1139 0.923417 +267.0729 6.007823 +268.0574 4.591652 +268.081 5.410597 +269.0656 3.11197 +269.0885 8.416562 +270.06 1.147805 +270.0727 13.032585 +271.067 4.001894 +271.0807 7.349213 +272.0756 0.833444 +272.0885 0.711382 +273.0825 3.603899 +274.0774 0.82846 +274.0906 1.670185 +275.085 3.268173 +275.0983 1.600585 +276.0695 1.627256 +276.0935 7.713667 +276.1069 0.685087 +277.0777 4.74631 +277.101 3.119294 +277.1145 1.681694 +278.0853 1.500497 +278.1091 1.62302 +279.0731 2.175407 +279.0929 6.234624 +280.081 0.883301 +281.0894 4.800647 +282.0356 1.519761 +282.0563 1.513507 +282.0719 1.432532 +282.0965 0.766925 +283.0682 12.187906 +283.105 0.753741 +284.0757 2.695632 +285.0836 4.092281 +287.0398 0.894801 +288.0936 2.131638 +289.0532 2.835903 +289.0774 1.271299 +289.1013 4.66973 +290.0728 9.898921 +290.109 8.878893 +291.0802 2.782078 +291.0945 0.855651 +291.1158 0.64762 +292.088 2.260764 +297.0839 9.534461 +299.099 3.638581 +304.0886 1.348991 +304.1245 2.174342 +305.0717 1.732673 +305.1313 0.447921 +306.1033 0.490378 +310.0784 0.591937 +311.063 3.400882 +311.0842 0.416001 +318.0678 2.828371 +318.1036 0.811601 +329.0734 0.905024 +336.0778 2.336137 + +# SampleName = Fenthion-sulfoxide +# InChI = InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 +# InChIKey = DLAPIMGBBDILHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.013589999980467837 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0222 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000000011100100100000100000001000000100001000000001000100000110000000000101100100000000011011010111010000101101111000000000000000000000000000 +50.0151 0.403892 +51.0229 0.41077 +53.0386 2.320273 +57.9872 0.13017 +58.995 0.345239 +59.9665 0.635385 +62.0185 2.835578 +62.9453 0.771946 +62.9995 2.543175 +63.023 0.526833 +63.9436 0.788239 +64.0308 0.327297 +64.9787 1.690247 +65.0386 3.19725 +66.0464 3.392961 +67.0542 0.46515 +68.9793 1.040652 +69.9872 0.271797 +70.995 0.135119 +76.0307 0.612159 +77.0386 3.240423 +78.0464 22.227756 +78.9943 73.474734 +80.0022 0.429034 +81.01 0.55044 +81.0335 0.31068 +81.9872 0.114847 +84.0028 0.745307 +85.0107 0.126236 +89.0386 3.447429 +90.0465 1.582836 +91.0543 11.816024 +92.0621 2.144814 +93.0101 6.905842 +93.0336 0.744444 +93.0699 0.612148 +94.0414 3.100526 +95.0492 9.279847 +96.0028 0.659638 +97.0051 2.863598 +97.0107 5.727674 +98.0185 1.865844 +98.9841 0.726142 +102.0464 0.145417 +103.0543 3.898986 +104.0258 0.458539 +104.0621 1.682122 +105.0336 1.039644 +105.0448 4.688084 +105.07 9.210824 +107.0492 1.654559 +108.0029 3.573287 +108.0571 0.500397 +109.0107 18.216265 +110.0185 16.320494 +111.0205 0.456405 +111.0264 2.93313 +111.0441 0.523635 +112.9998 2.177781 +115.0543 0.127786 +119.0494 0.148147 +121.0107 10.881108 +121.0649 1.48114 +122.0186 5.651157 +122.0727 0.53497 +123.0263 4.127869 +124.0343 1.617802 +124.9822 10.00503 +125.0421 1.618904 +126.0136 1.254768 +127.0155 100 +128.9769 0.323993 +134.0186 0.952622 +135.0264 4.442996 +135.9978 0.62504 +136.0342 2.137936 +137.0057 5.048003 +137.042 1.090865 +138.0135 1.305073 +138.0498 0.532698 +139.0213 1.875695 +139.975 0.424806 +139.9845 0.261785 +140.9828 3.818877 +141.0313 0.392946 +141.9906 0.991709 +142.9928 24.387256 +151.0212 0.116517 +151.0578 0.790855 +151.9751 0.420607 +151.9843 0.490839 +152.9828 23.106224 +153.9906 4.612481 +154.9715 1.288323 +154.9984 1.189022 +155.0164 0.129678 +157.0083 0.372478 +166.9985 0.986711 +167.9699 0.297678 +167.9794 0.763278 +168.0058 0.129529 +168.9779 2.407484 +168.9872 15.975253 +169.0141 5.296764 +169.9854 0.497631 +169.9951 0.830569 +170.0219 0.420241 +170.9488 0.129047 +170.9938 0.533241 +180.9876 0.108534 +184.9823 0.501217 +185.0366 0.246841 +186.9438 0.291864 +186.998 0.285546 +198.9437 1.165323 +198.9982 0.144106 +200.0057 0.88646 +200.959 0.322944 +202.9928 0.951822 +213.0133 0.104678 +214.9386 0.27654 +214.9926 0.167725 +215.9466 0.107146 +216.9543 0.111432 +217.0086 0.413075 +230.9703 0.301214 + +# SampleName = Fenthion-sulfoxide +# InChI = InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 +# InChIKey = DLAPIMGBBDILHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.013589999980467837 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0222 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000000011100100100000100000001000000100001000000001000100000110000000000101100100000000011011010111010000101101111000000000000000000000000000 +53.0386 0.394768 +62.0185 0.470604 +62.9995 0.500965 +63.9436 0.310419 +64.9787 0.33253 +65.0386 0.151916 +66.0464 0.217842 +77.0385 0.585197 +78.0464 6.193967 +78.9943 10.819175 +79.0542 0.583438 +80.0023 0.219815 +89.0386 0.410339 +90.0465 0.589346 +91.0543 2.965047 +92.0621 1.009954 +93.0101 7.04887 +94.0413 0.299806 +94.9893 0.225008 +95.0492 1.695327 +96.0028 0.210394 +97.005 0.367365 +97.0108 0.215105 +98.0185 0.241446 +103.0543 0.850213 +104.0621 5.32485 +105.0449 0.939609 +105.07 12.069209 +107.0492 0.695615 +108.0028 0.234696 +108.0569 0.237784 +109.0051 0.731897 +109.0107 4.355511 +110.013 0.439105 +110.0185 3.781042 +111.0264 8.567368 +112.9998 0.784675 +119.0493 0.173694 +121.0107 2.085239 +121.0649 1.23662 +122.0186 2.602394 +122.0726 0.760563 +123.0264 2.592344 +124.0343 1.306163 +124.9822 11.166575 +126.0136 0.472418 +127.0155 100 +134.0186 1.045994 +135.0263 2.90829 +135.9979 0.400801 +136.0343 2.405157 +136.052 0.2646 +137.0057 2.979883 +137.0421 3.487584 +138.0135 2.317293 +138.0498 1.456032 +139.0213 4.363156 +140.9829 0.713366 +141.0314 0.398266 +141.985 0.336148 +141.9905 2.036748 +142.9928 21.740701 +142.9981 1.182347 +149.0421 0.21402 +151.0577 2.383866 +151.9751 0.428107 +152.0291 0.14203 +152.9828 12.369565 +153.0369 1.085149 +153.9906 7.583219 +154.0447 1.804105 +154.9716 0.195412 +154.9985 0.980103 +155.0162 0.638771 +156.0062 0.151543 +157.0086 0.426114 +165.9908 0.694641 +166.9985 1.174466 +167.9794 0.157251 +168.0063 0.956472 +168.0603 0.366715 +168.9778 1.967474 +168.9873 2.717812 +169.0141 8.179265 +169.9856 7.735966 +169.9948 1.008552 +170.022 3.891946 +170.9934 2.472778 +184.0373 0.786852 +184.9821 0.23053 +185.009 0.324173 +185.0365 0.153876 +186.0169 0.524265 +186.9439 0.273136 +186.9975 0.132759 +198.9979 0.155763 +199.052 1.87935 +200.0057 8.613913 +200.9593 0.329459 +202.9928 0.423302 +213.0135 0.338246 +214.9928 0.343454 +215.9464 0.583678 +217.0085 0.741196 +218.0165 0.293641 +229.0086 0.609273 +229.9622 0.541833 +230.9701 1.147672 +231.024 0.915243 +231.9778 0.583886 +232.032 4.255801 +232.9856 0.437384 +245.0398 1.001835 +245.9935 1.139007 +246.9649 1.386932 +247.0189 0.266849 +247.9728 1.083262 +248.9805 0.523919 +261.9883 1.652642 +262.9962 4.569559 +264.0213 0.166309 +264.9756 0.478971 +278.0196 2.808569 +279.9989 3.222459 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 317 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +50.0152 6.801985 +51.023 10.560297 +52.0182 0.868122 +53.0023 6.237833 +53.0386 6.346213 +53.9975 0.404143 +54.0339 1.578332 +55.0178 0.425298 +56.0495 19.478601 +57.0136 31.95707 +57.0574 2.204886 +58.0652 20.669285 +59.0292 2.398787 +61.0073 2.0185 +62.0151 8.462612 +63.023 34.620291 +64.0182 0.861019 +65.026 0.551695 +65.0386 5.037367 +67.0417 6.552451 +68.0057 0.666955 +68.0496 0.913891 +69.0134 0.574485 +70.0214 3.562401 +70.0652 6.972581 +71.0292 0.588397 +72.0809 1.543493 +74.0151 26.348504 +75.0229 95.090385 +76.0182 4.004347 +76.0307 3.501249 +77.0022 2.644893 +77.0386 11.589086 +78.0339 3.545943 +78.0464 2.467837 +80.0494 0.765819 +81.0136 16.578644 +82.0088 2.398763 +82.0213 2.212085 +82.0652 5.803813 +83.0292 36.776031 +84.0371 1.952192 +85.0073 0.605439 +86.0152 3.27105 +87.0103 0.488152 +87.023 6.88966 +88.0183 3.108082 +88.0308 4.87723 +89.0386 40.367131 +90.0339 2.766929 +90.0465 4.109735 +91.0419 0.404317 +91.0543 4.499723 +92.0259 0.653938 +93.0135 1.027831 +94.0215 7.900742 +95.0292 6.707182 +95.0492 15.515722 +96.037 3.724687 +96.0446 3.473625 +97.0448 0.773858 +98.0152 4.351233 +98.04 0.491308 +99.0105 0.743246 +99.0229 11.660256 +100.0183 7.232456 +100.0309 3.411995 +101.0387 7.957045 +102.0339 4.681916 +102.0465 12.107263 +103.0417 1.907374 +103.0542 3.475694 +104.0497 3.953909 +105.0135 4.818483 +105.0448 10.251697 +106.0088 0.668493 +106.0214 4.294423 +107.0292 100 +108.0244 4.280978 +108.037 10.97134 +109.0449 12.102365 +110.0401 1.491224 +111.0233 0.630144 +112.0183 0.821265 +113.0261 0.670654 +113.0395 9.237042 +114.0339 9.666942 +114.0465 2.411496 +115.0418 4.043558 +115.0543 13.931373 +116.0496 3.800359 +117.0574 2.995019 +118.0215 0.899171 +118.0289 0.833503 +119.0294 1.933353 +119.0492 4.259795 +120.0371 12.378055 +120.0443 0.637643 +121.0323 2.672811 +121.045 2.348452 +122.0401 6.554966 +123.0231 4.799606 +123.0354 14.362324 +124.0183 1.954355 +125.0198 0.552948 +125.0387 4.157665 +126.034 4.692166 +126.0466 1.789235 +127.0417 2.767146 +127.0542 0.615646 +128.0496 21.365018 +129.0448 20.259402 +129.0573 2.31627 +130.0401 2.61528 +130.0652 2.073253 +131.0293 13.736447 +132.0246 8.693137 +132.0371 1.872253 +133.0323 3.07184 +133.0449 18.756762 +134.0402 9.623375 +134.06 0.631749 +135.048 6.102126 +136.0559 0.625023 +137.0389 2.881497 +138.0342 0.890482 +139.0418 0.769333 +139.0544 1.920648 +140.0496 8.762632 +141.0448 0.693711 +141.0574 4.900639 +142.0531 1.575613 +142.0653 2.963859 +143.0293 1.775184 +144.0372 3.74713 +144.0446 0.974357 +145.0324 1.567327 +145.0449 0.599701 +146.0403 11.005603 +146.0526 2.158515 +146.0602 1.872853 +147.0234 3.092119 +147.0354 2.530044 +147.0481 1.649556 +148.0184 0.813673 +148.0308 0.796158 +148.0558 9.426477 +149.0199 1.716454 +149.0388 5.898989 +149.0511 0.910345 +150.0347 2.091926 +150.0466 4.960759 +151.0356 6.218791 +151.0414 0.98464 +152.0504 2.371071 +153.0446 1.862007 +154.0402 5.109926 +154.0653 1.633646 +155.0293 7.364892 +155.0607 5.570936 +156.0245 0.764442 +156.0369 3.308254 +156.0682 0.559719 +156.081 0.574207 +157.045 14.663543 +158.0402 19.597079 +159.0482 0.825365 +160.0559 0.697401 +161.0387 11.797542 +162.0278 0.565609 +162.0465 4.100798 +163.0421 0.670727 +163.0542 10.134256 +164.05 3.752423 +165.0449 0.664766 +166.0526 0.689472 +166.0659 0.516891 +167.0295 1.679619 +167.0491 1.565892 +167.0609 0.433527 +168.0372 16.528745 +169.0323 0.734872 +169.0448 2.144684 +169.0648 1.974259 +169.0759 0.655603 +170.0402 2.658145 +170.0528 9.772342 +170.0598 0.755379 +171.0358 0.495953 +171.0477 1.944413 +172.0559 1.009647 +173.0199 0.768625 +173.0388 2.34435 +173.0511 4.252413 +174.0274 0.939377 +174.0468 6.102172 +174.0589 0.714544 +175.0356 9.822509 +175.0421 3.127564 +175.0544 2.322209 +176.0308 6.33431 +176.0498 2.321805 +176.0623 2.407261 +177.0455 0.585765 +177.0575 2.847985 +179.0294 13.423836 +179.0605 2.728242 +180.037 11.046386 +181.0449 96.638719 +182.0402 25.735545 +182.0524 5.438796 +183.0486 3.62873 +183.0606 8.706154 +184.0322 0.682615 +184.0558 3.312741 +185.0397 2.194693 +185.0637 0.7515 +186.0274 1.68649 +186.0342 2.243276 +186.0476 1.93479 +187.0425 0.798338 +187.0552 9.616852 +188.043 6.019613 +188.0497 22.080396 +189.0575 3.980389 +190.0652 3.848302 +192.0372 5.37281 +192.0445 1.123055 +193.0325 2.099429 +193.0452 3.31025 +193.0525 0.463188 +193.065 5.039417 +194.04 2.409372 +194.0527 12.929405 +194.0606 2.625517 +195.0481 13.614874 +196.0558 8.855947 +196.0685 0.754686 +197.0204 0.464218 +197.0514 5.883396 +197.0635 0.491718 +198.0279 2.245793 +199.0355 68.628927 +200.0307 10.815278 +200.0433 9.516508 +200.0504 1.655339 +201.0507 27.654601 +201.0575 3.824992 +202.0465 8.887248 +202.0654 4.593663 +203.0536 2.659893 +203.0626 2.807673 +204.0381 4.702032 +204.0555 1.589599 +205.0327 0.853856 +205.0454 4.065732 +206.0404 52.554056 +207.0481 12.996698 +207.0605 7.590815 +208.056 50.456254 +209.0637 8.496044 +210.0273 0.479253 +210.0721 0.511212 +211.043 2.414881 +211.055 1.705258 +212.0276 2.925594 +212.0419 4.440037 +212.0508 2.778272 +213.0389 2.779399 +214.0458 2.947869 +215.042 1.518314 +215.0531 0.876618 +218.0407 0.413573 +218.0603 1.760668 +219.0482 11.813393 +220.0561 15.330772 +221.0512 5.303612 +221.0637 11.27907 +222.0471 3.224032 +222.0608 0.727251 +222.0714 7.245187 +223.0668 2.592681 +224.031 4.866204 +225.0386 5.475962 +225.0496 1.053974 +225.0587 2.225315 +226.0465 67.439063 +227.0541 17.240309 +228.056 2.23223 +230.0405 0.818889 +232.0331 2.225745 +232.0558 7.712886 +233.051 3.87425 +233.0636 2.76585 +234.059 5.390166 +234.0716 3.512338 +235.0665 1.870357 +235.0782 0.447367 +236.0502 0.430853 +236.0747 0.656974 +237.0385 1.962562 +238.046 2.420958 +238.0667 3.070161 +239.0384 1.932697 +239.0543 6.334262 +240.0617 6.028035 +243.0489 0.844709 +247.0669 5.415877 +251.0541 0.964408 +252.0501 0.45881 +252.0623 2.523392 +255.0494 0.546661 +256.0562 0.765756 +257.0281 1.856467 +259.067 2.74177 +260.0744 2.214737 +261.0826 0.715717 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04919200000585988 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0167 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +63.0229 3.091067 +64.0182 0.133088 +72.9839 0.891952 +81.0335 0.557792 +90.0339 21.072611 +91.0417 3.383299 +98.9996 30.604097 +106.0287 0.111603 +126.0105 12.238838 +154.0166 100 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 366 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +50.0151 2.649314 +51.023 3.922782 +52.0182 0.478115 +53.0023 4.965567 +53.0386 5.781526 +53.9976 0.445087 +54.0339 2.074146 +55.0179 0.423151 +55.0417 0.523267 +55.0543 0.891415 +56.0495 27.928926 +57.0135 8.795682 +57.0573 3.946312 +58.0652 43.956212 +59.0292 0.907187 +62.0151 1.693869 +63.023 14.490507 +65.0387 3.589138 +67.0417 6.733779 +68.0495 1.631831 +69.0448 0.649022 +70.0652 24.635064 +71.0292 1.795492 +71.0728 0.429205 +72.0808 4.179449 +74.0152 5.32669 +75.0229 36.696285 +76.0181 0.866625 +76.0309 0.597255 +77.0386 7.220267 +78.0339 2.42296 +78.0464 2.207801 +79.0542 0.530399 +80.0495 2.693236 +81.0136 4.669436 +82.0652 15.927654 +83.0292 31.561002 +83.0604 4.453622 +84.037 3.921408 +85.076 0.872996 +87.023 3.513997 +88.0183 0.598407 +88.0308 1.646343 +89.0386 47.310372 +90.034 3.158357 +90.0465 3.497727 +91.0418 0.44199 +91.0543 5.716026 +94.0215 1.901348 +95.0293 7.387565 +95.0492 12.843512 +95.0605 2.066679 +96.0371 3.375538 +96.0445 4.231921 +97.0761 2.151447 +98.0403 0.613859 +99.023 2.760116 +99.0919 0.555493 +100.0183 2.286397 +100.0309 1.984108 +101.0387 7.009463 +102.0339 2.727047 +102.0465 11.510919 +103.0417 0.83682 +103.0543 8.142564 +104.0495 4.479239 +105.0136 1.530293 +105.0448 10.644443 +106.0214 0.677711 +107.0292 86.044032 +108.0246 4.280963 +108.037 21.327107 +109.0449 22.314901 +110.0401 3.418799 +112.0319 0.57404 +113.0395 8.614853 +114.034 4.604277 +114.0465 0.756751 +115.0419 4.167316 +115.0543 19.522108 +116.0496 7.793913 +117.0575 4.793523 +118.0287 0.597082 +118.0653 0.655568 +119.0296 0.566374 +119.0493 7.698843 +120.0371 14.216946 +121.0323 1.649873 +121.0449 5.865561 +122.0401 11.874038 +123.0354 19.886016 +124.0559 0.790142 +125.0386 0.902117 +126.034 3.740548 +127.0419 2.619625 +127.0544 2.13509 +128.0496 39.633179 +128.0622 2.266541 +129.0448 27.755543 +129.0574 6.875849 +130.0401 3.628139 +130.0653 6.979713 +131.0292 4.098877 +131.0606 0.833591 +132.0244 6.092266 +132.0369 0.928334 +132.0448 0.81054 +133.0324 3.955358 +133.0449 20.160889 +134.0401 21.301806 +134.0603 2.907073 +135.0479 16.379401 +136.0558 3.422682 +138.0342 0.519077 +139.0417 0.391111 +139.0544 0.597046 +140.0272 0.819572 +140.0496 6.26267 +141.0448 1.973306 +141.0574 6.494319 +142.0526 2.336873 +142.0652 6.037 +143.0606 0.511146 +143.0731 2.598931 +144.037 0.636248 +144.0445 1.915862 +144.0558 2.229027 +144.0805 0.527155 +145.0325 1.682272 +145.0452 0.563786 +146.0402 16.553941 +146.0527 1.558211 +146.0601 3.257578 +147.0243 4.451513 +147.0355 3.08484 +147.0479 4.654033 +148.0558 25.966697 +149.039 1.95012 +149.0512 3.011037 +149.0637 0.608955 +150.0349 1.705679 +150.0467 0.665067 +150.0588 0.640873 +150.0716 0.368672 +151.0356 3.695626 +151.0426 0.791579 +151.0544 0.948149 +152.0506 5.068384 +153.0451 3.223586 +153.0576 0.49278 +154.0401 6.24636 +154.0653 5.235749 +155.0296 1.324265 +155.0605 15.852264 +156.0369 0.875105 +156.0443 0.791458 +156.0683 4.018299 +156.0809 1.913704 +157.0451 10.507928 +157.0759 0.539668 +158.0403 20.125545 +159.0356 0.646154 +159.0481 1.702288 +159.055 0.595607 +160.0431 2.852943 +160.056 3.431612 +161.039 2.478872 +161.0517 2.883542 +161.0639 0.890798 +162.035 1.844279 +162.0462 3.261432 +162.0716 0.706031 +163.0428 0.421544 +163.0543 7.704047 +164.05 5.150249 +165.045 1.630804 +166.0526 2.896178 +166.0659 0.392997 +167.0607 1.36624 +168.0373 3.367758 +168.0684 3.05828 +168.0813 0.473809 +169.0448 2.402467 +169.0651 2.451884 +169.0762 6.102991 +170.0404 1.568834 +170.0527 6.486459 +170.0595 0.585883 +170.0839 1.55448 +171.0353 0.496587 +171.0482 1.737059 +172.0558 3.090724 +173.0512 6.472643 +174.0468 2.107801 +174.0592 3.087316 +175.0356 5.307527 +175.0421 0.882411 +175.0546 2.622395 +175.0663 2.883428 +176.0309 3.061075 +176.0505 2.453727 +176.0623 2.073125 +176.0872 0.515777 +177.0454 0.485246 +177.0575 2.284905 +178.0658 0.764181 +179.0295 1.963556 +179.0605 2.052506 +180.0372 4.926785 +180.0451 1.294759 +180.0684 1.634648 +181.045 46.884032 +182.0403 14.181362 +182.0527 9.658768 +183.048 2.099793 +183.0607 19.674898 +184.0559 6.834877 +184.0635 0.62134 +185.0512 1.977349 +185.0638 5.085508 +186.0474 4.764958 +186.0591 2.760197 +187.0427 0.723035 +187.0554 7.568957 +187.0674 0.592787 +188.043 5.910773 +188.0499 10.697422 +189.0579 4.45843 +190.0655 6.120143 +191.0734 0.770461 +192.0369 1.508706 +192.0449 0.461401 +193.0451 2.276457 +193.0528 0.410886 +193.0648 3.965776 +194.053 10.496067 +194.0606 1.970442 +195.0481 16.902519 +195.061 3.825657 +196.0559 11.240841 +196.0683 4.340133 +197.0512 5.450715 +197.0638 3.128662 +198.0716 2.2772 +199.0355 26.385929 +200.031 2.182124 +200.0433 18.187968 +201.051 63.04084 +202.0462 9.693219 +202.0657 5.939395 +203.0614 8.993309 +203.073 1.490429 +204.0385 9.897334 +204.0558 2.158491 +204.081 1.843944 +205.0451 1.785202 +205.0763 0.666234 +206.0404 19.842436 +207.0481 11.237212 +207.0606 6.633889 +208.056 100 +209.0638 36.650289 +210.0591 0.854149 +210.0716 4.207007 +211.0432 2.946357 +211.055 0.849205 +211.0796 0.504137 +212.0419 2.936803 +212.0511 2.0766 +213.0381 2.893316 +214.0458 5.830258 +214.0591 5.84085 +215.0531 5.250612 +216.0614 4.28803 +216.0811 0.380547 +217.0763 0.663331 +218.0402 0.802428 +218.0603 1.580537 +219.0481 8.343246 +219.0573 0.459875 +220.056 14.247696 +221.0513 7.847954 +221.0638 17.856897 +222.0482 3.066198 +222.0597 2.14867 +222.0716 33.793048 +223.067 8.366698 +224.0743 1.749972 +224.0865 0.653599 +225.0391 3.058759 +225.0588 2.67724 +226.0465 97.627405 +227.0543 73.805461 +228.0625 13.66551 +229.069 2.465806 +229.077 2.653208 +230.0406 0.4728 +232.0333 5.178091 +232.0434 0.476047 +232.0454 0.582156 +232.0559 7.377823 +233.0512 3.680879 +233.0638 5.33034 +234.059 9.041282 +234.0716 10.299333 +235.0668 8.334309 +235.0796 5.353236 +236.0508 1.944498 +236.0621 2.063706 +236.0747 6.005723 +236.087 1.788829 +237.0386 0.501495 +237.0584 0.747072 +237.0826 2.176472 +238.0473 3.415848 +238.0665 5.990383 +239.0384 2.816659 +239.0539 12.726023 +240.0621 33.617832 +241.0573 3.394746 +241.0701 2.028508 +242.0768 3.905317 +243.0493 0.887295 +244.0566 0.5791 +246.072 1.528136 +247.0668 13.162395 +248.0622 1.881112 +248.0747 6.996344 +248.0867 1.079904 +249.0703 0.823091 +249.0823 6.581618 +250.0665 0.846493 +250.0904 0.837084 +251.0535 0.516299 +252.05 0.888072 +252.0616 4.814477 +253.0564 2.575943 +253.0701 5.020854 +254.0418 0.610528 +254.0651 3.855054 +254.0774 0.865458 +255.0495 4.98192 +255.0725 3.925553 +256.0571 11.733837 +259.0668 2.971725 +260.0747 6.873738 +261.0696 3.787853 +261.0827 5.453804 +262.0776 3.440908 +262.0906 2.34196 +263.0618 0.856637 +263.0851 0.559784 +263.0984 1.504499 +265.0571 0.579978 +267.0725 1.756286 +268.0572 0.633354 +268.0802 0.814291 +269.0653 0.788028 +270.0729 0.969947 +271.0678 0.483482 +273.083 0.734017 +274.0778 0.752026 +275.0854 1.43364 +276.0937 0.489999 +279.0727 0.71736 +288.0928 1.886237 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04891199995427087 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1024 +# NumPeaks = 12 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0036 1.344515 +56.9806 0.151712 +58.9962 0.448379 +63.9625 0.11454 +71.9915 26.097796 +72.9994 7.283205 +74.0072 100 +83.9915 1.429591 +99.9864 5.286027 +116.0508 1.573145 +134.0607 0.14007 +159.0563 0.12823 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04891199995427087 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1024 +# NumPeaks = 13 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0036 2.239705 +56.9805 1.209454 +57.9757 0.269457 +58.9962 0.991933 +60.9754 0.136812 +63.9626 0.526765 +70.9835 0.486532 +71.9916 43.16542 +72.9994 14.473095 +74.0072 100 +83.9913 1.208295 +99.9864 6.761835 +116.0507 1.975189 + +# SampleName = Diclazuril +# InChI = InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26) +# InChIKey = ZSZFUDFOPOMEET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032568000051469426 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.9718 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100010000000000100000000010001000000001011110000001010010110110000100110010100001011110111100000111010100111100101000101111011111000000000000000000000000000 +151.0179 7.720923 +152.0257 6.959506 +186.9943 87.396873 +199.0307 12.762881 +222.9714 100 +235.0073 50.966977 +236.015 29.562507 +263.002 78.269234 +298.9784 25.572552 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023631999994222497 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0896 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +51.0042 8.348852 +51.023 2.311115 +53.0022 1.760784 +56.0131 65.652679 +57.0135 15.953595 +62.0151 3.753457 +63.023 45.091404 +64.0182 4.133127 +64.0308 1.755908 +68.9947 14.103324 +69.0135 3.564217 +71.0292 0.752655 +72.0444 100 +74.0151 36.205467 +75.0041 23.388899 +75.0229 94.271582 +76.0181 0.439484 +81.0136 2.831513 +83.0291 12.951905 +90.0339 4.741998 +91.0418 4.068026 +93.0135 3.007637 +95.0104 1.050476 +95.0292 5.213982 +99.0042 5.59476 +99.0104 2.579606 +100.0182 6.758469 +105.0135 0.502484 +113.0198 2.680498 +113.0397 4.790593 +119.0103 3.239541 +120.0246 0.43009 +123.0353 10.677715 +125.0199 5.542063 +132.0183 0.803122 +140.0308 0.546661 +141.026 4.386131 +145.026 2.613401 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +282.0674 100 +314.0935 54.630623 + +# SampleName = Albendazole Sulfone +# InChI = InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = CLSJYOLYMZNKJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.049039999964861636 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0711 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000001010100111100110100000101011101010000100001001100011001100010101101111111111000111101111110101011111101011111111111000000000000000000000000000 +253.0157 0.195228 +264.0448 57.782611 +296.0709 100 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0692 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +65.0383 0.409718 +68.0494 0.950519 +78.0337 0.139633 +79.0177 0.257402 +92.0494 15.142622 +93.0572 3.577238 +96.0442 0.146208 +108.0443 25.3738 +110.0599 0.336111 +120.0554 0.273084 +140.0163 0.116326 +156.0112 100 +249.0691 28.165865 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022940000008020434 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.9975 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +70.9462 0.185574 +78.9858 0.551848 +84.0091 0.387188 +86.0248 1.416417 +98.0248 0.129265 +114.0197 0.138814 +119.0503 2.14319 +125.9519 0.460843 +126.936 0.736079 +134.0015 0.197634 +145.0659 0.944845 +183.0122 1.994413 +184.0198 0.223271 +185.0277 3.519743 +208.044 0.10027 +209.0279 1.454013 +212.0387 0.12129 +227.0386 10.208769 +240.0338 6.121198 +252.0337 0.502954 +270.0444 10.176008 +282.0443 4.111535 +290.0263 33.157828 +353.9977 100 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025059999984478054 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0121 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +50.0152 7.259423 +51.023 5.335848 +52.0182 0.199357 +52.0307 0.22105 +53.0022 1.070463 +53.0386 5.402569 +55.0179 0.808094 +61.0073 0.35914 +62.0151 1.663652 +62.9633 0.515229 +63.023 8.565189 +63.9949 0.645419 +64.0308 0.924032 +65.0386 30.656448 +66.0465 1.054227 +67.0417 0.822571 +67.0543 0.2683 +74.0151 2.946709 +75.0229 6.060911 +75.9711 0.358223 +76.0307 3.104609 +77.0386 8.988922 +78.0339 0.536145 +78.0464 2.52128 +79.0417 0.216805 +79.0542 0.591613 +80.0495 1.171437 +81.0335 0.958491 +82.945 100 +86.0152 0.227021 +87.023 0.717891 +88.0308 0.43457 +89.0386 16.439484 +90.0465 4.428035 +91.0543 40.75172 +92.0496 0.298653 +93.0575 0.24388 +94.0414 0.262584 +95.0492 18.108587 +96.0445 0.515331 +101.0387 0.30374 +102.0465 4.889644 +103.0543 6.507324 +104.0495 2.137365 +105.0448 13.307987 +107.0491 0.110138 +113.0387 0.629278 +114.0464 0.209165 +115.0543 4.071734 +116.0495 0.518944 +117.0573 7.921489 +118.0652 3.909968 +119.0492 0.274375 +126.0466 0.543728 +127.0544 0.255818 +128.0496 0.442816 +128.062 0.575243 +129.0447 0.667242 +130.0402 0.251972 +130.0653 1.339179 +131.0493 0.103346 +140.0495 0.264075 + +# SampleName = Flutriafol +# InChI = InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 +# InChIKey = JWUCHKBSVLQQCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04447600002777108 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1099 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000001010011100101100101011011110011111000000000000000000000000000 +70.0399 42.558741 +109.045 0.298666 +123.0243 0.673858 +137.0397 0.111487 +233.0773 4.942769 +302.1099 100 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022940000008020434 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.9975 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9625 100 +65.0397 0.151947 +70.0299 0.135775 +77.0398 0.449107 +78.986 81.941852 +82.9462 6.11535 +84.0091 2.733649 +91.019 0.546669 +92.0268 0.230314 +93.0345 0.969596 +105.0346 11.074342 +106.0425 0.207874 +108.0216 0.184893 +116.0507 0.166921 +117.0345 0.266445 +119.0503 22.928988 +121.0296 72.451835 +123.0452 1.13158 +123.9987 0.627275 +128.0507 0.187698 +130.0424 0.727065 +131.0376 1.110666 +132.0217 0.490915 +133.0534 1.347786 +139.9939 2.241641 +144.0457 0.243015 +145.0296 1.003706 +148.0406 1.995416 +149.0246 1.403908 +150.9861 0.12057 +151.9938 0.218113 +155.0174 3.422366 +168.9966 17.546177 +170.0044 0.200038 +197.0156 0.224003 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018435999976418316 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.139 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +56.0494 0.417846 +59.0365 1.090346 +59.049 0.20548 +65.0385 1.42178 +74.0599 70.030899 +84.0444 0.47199 +91.0541 100 +108.0805 0.397158 +112.0391 0.351034 +115.0539 0.246316 +116.0704 1.918084 +117.0696 0.426701 +120.0806 0.129696 +132.0806 0.554335 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0692 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +50.0151 3.011111 +51.023 5.45233 +52.0182 3.068068 +52.0307 0.219952 +53.0022 11.670478 +53.0386 30.374312 +53.9975 3.37504 +54.0338 5.859812 +55.0179 0.441542 +56.0495 0.607891 +62.0151 1.413973 +63.0229 3.789873 +64.0182 1.864158 +64.0307 0.679983 +65.0386 100 +66.0338 4.534777 +66.0464 20.127445 +67.0417 1.704971 +67.9892 2.369196 +74.0151 0.947677 +75.0229 0.582515 +76.0307 0.244894 +77.0385 0.273978 +78.0087 0.570368 +78.0338 2.784307 +80.0494 43.104498 +89.0385 0.682104 +90.0337 0.102287 +91.0417 0.756492 +92.0495 8.986461 +93.0573 6.308433 +95.0491 0.660499 +96.0443 0.612392 +97.0105 0.229219 +105.0446 0.230061 +108.0443 1.302603 +115.0542 0.599673 +123.0136 0.989808 +124.0215 0.283511 +130.0651 0.162289 +139.0542 0.906407 +140.0493 0.474658 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018800000134433503 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1452 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +50.0035 0.197195 +52.0192 0.418049 +65.0397 3.23661 +66.0348 0.142001 +78.0349 0.938586 +80.0268 0.167637 +80.0506 0.583446 +90.0348 0.222976 +92.0506 100 +95.0502 0.748352 +116.0506 1.432153 +117.0459 0.133658 +118.0662 0.122963 +131.0376 1.784154 +144.0455 1.802115 +166.0661 0.850067 +168.0815 0.120945 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028367999988176962 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0751 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +50.0036 10.827953 +65.0032 0.808843 +65.9985 1.054771 +66.9989 1.242741 +68.9957 4.188893 +72.0006 4.255395 +73.0084 4.836964 +74.0037 12.876689 +90.9989 0.968902 +98.0036 100 +112.0067 1.521849 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018800000134433503 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1452 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +52.0192 0.292914 +65.0396 0.518372 +78.035 0.705431 +80.0268 0.538391 +80.0506 1.457297 +82.0662 0.697862 +92.0506 100 +95.0502 3.780467 +102.0349 0.128541 +116.0506 0.921605 +118.0663 0.495393 +131.0376 11.081847 +132.0453 0.249045 +133.0407 0.148525 +142.0662 0.515363 +144.0455 2.160852 +155.0741 1.069917 +156.0819 0.872282 +157.0532 0.428245 +158.0973 0.565991 +166.0661 0.9628 +168.0819 1.518674 +170.0976 0.478261 +187.0511 0.144614 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018435999976418316 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.139 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +74.0599 3.420694 +91.0541 30.107158 +108.0806 100 +112.0391 1.580616 +116.0704 31.835258 +144.0653 27.595378 +160.0755 0.207431 +164.1068 0.251129 +174.0913 0.128606 +177.102 6.57539 +202.0863 0.229874 +209.1282 6.117391 +219.1126 7.631032 +233.128 0.420099 +251.1387 3.542209 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018435999976418316 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.139 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +56.0493 0.151361 +59.0365 0.480581 +59.049 0.228911 +65.0385 0.470026 +74.0599 77.625076 +84.0443 0.677944 +91.0541 100 +108.0806 2.214757 +112.0392 0.995877 +115.054 0.225524 +116.0704 9.634624 +117.0697 0.600892 +120.0807 0.129722 +132.0805 0.850849 +148.0754 0.31078 +164.1068 0.442184 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.039 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +53.0386 0.226406 +55.0179 0.381822 +55.0543 0.549426 +65.0386 7.998251 +67.0543 0.475184 +69.0335 1.742685 +79.0542 0.575246 +83.0492 0.983386 +91.0542 0.394265 +93.0336 3.325692 +93.0448 0.364354 +95.0492 0.587179 +98.0362 0.410046 +105.0449 0.192805 +111.0442 2.897608 +121.0285 100 +121.0397 9.126759 +122.0475 0.284018 +139.0391 1.129116 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.039 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +55.0542 0.228769 +65.0386 1.026344 +67.0543 0.196926 +69.0335 1.376859 +79.0543 0.405207 +83.0492 0.96591 +91.0543 0.202105 +93.0336 0.701431 +95.0492 0.446768 +111.0441 0.75868 +121.0285 100 +122.0476 0.284609 +139.0391 5.29063 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046120000035898556 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1598 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +50.0152 9.273762 +51.023 10.734967 +52.0181 0.161185 +52.0307 0.136457 +53.0022 3.485667 +53.0386 27.656507 +53.9975 0.898877 +54.0339 0.879763 +54.0464 0.113687 +55.0179 11.914028 +55.0543 2.341501 +56.0495 0.121268 +57.07 0.372251 +63.0229 1.381336 +64.0308 1.217553 +65.0386 100 +66.0464 7.756463 +67.0417 0.442315 +67.0542 2.77726 +67.9893 0.865243 +68.0131 1.717596 +68.0496 0.355008 +68.9971 0.745954 +69.0699 0.743085 +75.0229 0.889579 +77.0386 58.004143 +78.0338 1.780775 +78.0464 4.435546 +79.0417 1.016556 +79.0542 5.874793 +80.0495 0.931914 +81.0335 3.382827 +82.0651 0.487928 +83.0491 0.356934 +89.0386 2.968896 +90.0339 0.141945 +90.0465 1.617808 +91.0417 1.656836 +91.0543 9.065587 +92.0495 25.6213 +93.0336 1.144414 +93.0574 12.909913 +94.0414 4.971937 +94.0652 13.961937 +95.0492 78.641604 +96.0444 1.576148 +96.0807 0.19069 +101.0388 0.209311 +102.034 0.366812 +102.0465 0.176544 +103.0543 1.882174 +104.0495 11.857473 +105.0448 60.575154 +106.0288 1.229922 +106.0526 0.926384 +106.0652 7.365066 +107.0491 0.209265 +109.0649 0.444207 +110.0601 0.142006 +111.0441 0.493378 +115.0543 2.900034 +116.0495 0.867551 +116.062 0.2242 +117.0573 4.234346 +118.0652 9.827962 +119.0363 0.120041 +119.0492 0.357421 +119.073 0.140545 +120.0445 0.86846 +120.0807 0.333993 +128.0495 2.705187 +128.0621 0.923864 +129.0447 1.23419 +129.0698 0.483985 +130.0399 0.919189 +130.0652 6.236752 +131.0607 0.782016 +131.0729 0.423174 +132.0445 1.861247 +132.0809 0.406907 +133.0523 3.664549 +134.0474 0.1244 +134.06 0.134443 +139.0543 0.954203 +140.0496 1.724532 +141.0701 0.156544 +142.0649 0.106376 +143.073 0.661589 +144.0444 0.222533 +144.0808 1.212707 +145.0651 0.146558 +145.0762 0.103413 +146.0602 1.739868 +152.0623 0.349461 +154.0651 0.806641 +155.0604 0.567186 +156.0809 0.207199 +158.0601 0.173953 +162.0549 0.10289 +166.0653 1.15285 +167.0731 2.865762 +168.0813 0.744818 +169.0645 0.134296 +180.0808 0.690116 +181.0761 6.65052 +182.084 1.101506 +190.0651 0.127488 +192.0684 0.224773 +205.0763 0.847903 +206.0839 0.864779 +207.0921 0.126854 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018800000134433503 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1452 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +77.0397 0.692909 +80.0506 2.273027 +82.0662 10.141293 +92.0506 43.706041 +93.0345 0.276373 +95.0502 7.418964 +101.0607 0.251172 +102.0349 0.146492 +116.0506 0.529681 +118.0299 0.581136 +118.0663 1.302729 +120.0455 0.765932 +121.0297 0.427887 +131.0376 100 +132.0454 2.582988 +132.0818 3.121154 +142.0663 0.46495 +144.0455 3.549782 +155.0742 3.37594 +156.0816 0.112504 +157.0533 12.006842 +158.0975 8.002364 +160.1132 29.799002 +161.0972 0.448604 +168.0819 14.67103 +170.0975 24.817113 +171.069 0.142973 +176.108 1.929143 +186.0924 6.622275 +187.0513 3.050477 +187.1003 0.364124 +188.1081 14.845794 +193.0773 0.242019 +204.1028 1.348855 +206.0849 2.889904 +209.0723 0.555321 +214.0875 0.725549 +230.106 0.64207 +250.0748 0.834028 +251.1553 0.426668 +264.1397 0.334967 +279.1503 38.403815 +307.1452 11.723104 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018800000134433503 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1452 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +52.0191 0.390603 +65.0397 0.260819 +78.035 0.455901 +80.0268 0.442812 +80.0506 2.955738 +82.0662 1.79411 +83.0503 0.136125 +92.0506 100 +93.0345 0.287266 +94.0662 0.234857 +95.0502 6.974244 +116.0506 0.85042 +118.0663 1.050752 +121.0296 0.150109 +131.0376 30.832592 +132.0454 0.739963 +132.0818 0.929843 +142.0663 0.730667 +144.0454 2.670356 +155.0742 4.393829 +156.0818 1.402166 +157.0533 2.263252 +158.0975 2.342722 +160.1133 0.589135 +166.0662 0.931959 +168.0819 3.944643 +170.0976 3.228905 +176.1082 0.146527 +187.0513 1.047272 +188.1084 0.422136 + +# SampleName = Flutriafol +# InChI = InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 +# InChIKey = JWUCHKBSVLQQCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04447600002777108 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1099 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000001010011100101100101011011110011111000000000000000000000000000 +70.0399 100 +91.0543 0.194769 +109.0448 13.933522 +123.0241 34.633039 +137.0398 2.7416 +165.0699 0.107834 +185.076 0.233601 +195.0608 0.273153 +215.0668 1.721082 +233.0774 1.979063 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023631999994222497 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0896 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +51.0042 1.913714 +51.023 0.787852 +53.0022 0.674158 +56.0131 25.094352 +57.0135 2.669974 +62.0151 0.223459 +63.023 9.925458 +64.0182 0.609307 +64.0307 0.586334 +68.9947 2.243316 +69.0136 0.230688 +71.0292 0.668107 +72.0444 100 +74.0151 3.100795 +75.0041 5.672686 +75.0229 20.716518 +76.0181 0.153973 +81.0136 0.808156 +83.0292 4.280275 +90.0339 2.289428 +91.0417 1.691882 +93.0137 0.723381 +95.0104 0.626708 +95.0292 3.13002 +99.0041 1.385913 +99.0104 0.246699 +100.0182 2.905828 +105.0136 0.147656 +111.0242 0.246607 +113.0198 2.063297 +113.0398 4.338615 +115.0353 0.178832 +119.0105 1.041753 +120.0246 0.268457 +123.0354 8.664515 +125.0198 4.702637 +131.0306 1.107226 +132.0185 0.593493 +133.026 1.088376 +140.0307 1.096572 +141.0259 4.753165 +145.0261 5.755515 +148.0307 1.001892 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +95.0292 0.115306 +123.0241 7.119505 +159.0429 0.110517 +186.03 0.205246 +254.0721 0.133272 +270.1046 0.112282 +282.0674 100 +314.0935 1.342842 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028367999988176962 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0751 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +160.0378 0.354531 +186.0173 4.251413 +215.0427 0.111595 +231.075 100 +232.0786 0.180699 + +# SampleName = Flutriafol +# InChI = InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 +# InChIKey = JWUCHKBSVLQQCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04447600002777108 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1099 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000001010011100101100101011011110011111000000000000000000000000000 +70.0399 100 +109.0448 4.893154 +123.024 10.7109 +137.0398 2.885478 +215.0667 0.504051 +233.0773 14.162076 +284.1 0.137569 +302.11 7.867987 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +282.0671 3.870289 +314.0935 100 + +# SampleName = Diclazuril +# InChI = InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26) +# InChIKey = ZSZFUDFOPOMEET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032568000051469426 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.9718 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100010000000000100000000010001000000001011110000001010010110110000100110010100001011110111100000111010100111100101000101111011111000000000000000000000000000 +151.0173 24.465378 +152.0256 42.887952 +186.9946 100 +199.0299 33.823335 +222.9711 35.47017 +263.0023 25.798215 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0692 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +50.0151 0.166067 +53.0022 1.298139 +53.0386 3.954043 +53.9974 0.352403 +54.0338 0.441024 +56.0495 0.39833 +63.0228 0.360385 +64.0181 0.161369 +64.0306 0.138272 +65.0386 100 +66.0338 1.81486 +66.0464 10.758837 +67.0417 0.453975 +67.9892 0.366611 +78.0338 0.487574 +80.0494 44.330163 +90.0338 0.366917 +92.0495 14.64529 +93.0573 17.065595 +96.0443 0.146549 +108.0443 12.685163 +110.06 1.003499 +123.0136 0.149815 +124.0216 0.765131 +167.0725 0.143298 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0692 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +53.0022 0.362551 +53.0385 1.025993 +54.0338 0.167657 +56.0494 0.246618 +65.0385 100 +66.0338 0.956438 +66.0463 4.700393 +68.0494 0.83355 +78.0337 0.283608 +79.0179 0.161534 +80.0494 35.273823 +90.0338 0.26001 +92.0494 61.537334 +93.0573 30.204149 +96.0445 0.125713 +108.0443 56.031012 +109.0521 0.24651 +110.06 6.581458 +120.0555 0.287273 +124.0215 0.632258 +140.0164 0.33563 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0692 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +53.0385 0.277701 +54.0337 0.29347 +55.0179 0.259788 +65.0385 20.126855 +66.0464 0.377714 +68.0494 4.478813 +69.0334 0.269472 +78.0338 0.539626 +79.0178 0.683457 +80.0494 4.330906 +82.0287 0.140843 +92.0494 100 +93.0572 21.257183 +95.0365 0.146113 +96.0443 0.601635 +108.0443 98.042788 +109.0521 0.179235 +110.06 9.702467 +120.0556 1.334538 +140.0162 0.170412 +156.0113 7.636298 + +# SampleName = Vigabatrin +# InChI = InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) +# InChIKey = PJDFLNIOAUIZSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0863 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000001000001000000001000010000001100000100011001011011000000100000001100100111111010010000000000000000000000000000 +51.0228 3.798253 +53.0021 28.547633 +53.0385 45.51604 +53.9973 4.375801 +65.0385 65.610544 +67.0541 100 +67.9891 9.530282 +71.049 55.374871 + +# SampleName = Flutriafol +# InChI = InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 +# InChIKey = JWUCHKBSVLQQCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04447600002777108 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1099 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000001010011100101100101011011110011111000000000000000000000000000 +50.0151 1.132772 +51.023 0.778723 +53.0022 1.748737 +57.0135 12.837152 +59.0292 2.386003 +62.0151 1.358277 +63.023 5.015568 +65.0022 0.350929 +65.0386 0.681008 +69.0135 4.699114 +70.04 45.899794 +71.0292 0.489702 +74.0151 54.786493 +75.0229 100 +79.0179 0.228761 +81.0135 0.690473 +83.0292 15.330514 +89.0386 1.082365 +93.0336 0.100485 +95.0292 4.798563 +98.0151 1.176809 +99.0229 1.200024 +107.0291 0.540727 +109.0448 1.809754 +113.0397 4.07206 +115.0543 0.269622 +120.0371 0.582813 +122.0151 0.981251 +123.023 1.344403 +123.0353 8.071545 +133.0449 0.522506 +139.0543 0.336023 +144.0372 0.541582 +149.0387 0.298729 +157.045 0.397462 +163.0543 1.099981 +168.0371 1.829702 +174.0465 0.44477 +181.0448 0.507989 +183.0606 0.37085 +192.0372 0.522414 +194.0527 0.264851 +212.043 0.295281 + +# SampleName = Albendazole Sulfone +# InChI = InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = CLSJYOLYMZNKJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.049039999964861636 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0711 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000001010100111100110100000101011101010000100001001100011001100010101101111111111000111101111110101011111101011111111111000000000000000000000000000 +64.0067 0.220648 +65.0145 2.255972 +65.9985 2.491058 +68.0016 0.484209 +68.0141 0.200348 +78.0224 0.114492 +89.0145 0.589577 +89.9985 0.113038 +90.0223 1.294998 +91.0064 0.339446 +92.0254 2.735308 +93.0094 0.761455 +95.025 4.930411 +102.0224 0.545557 +105.0333 0.886885 +106.0172 17.932749 +110.0121 0.121731 +118.0174 0.369193 +119.0251 0.19502 +120.0091 1.202739 +120.0204 0.106795 +122.0122 0.121069 +129.0334 0.550686 +132.0203 1.421789 +133.0282 49.511548 +134.0122 0.651311 +134.036 0.290046 +136.0152 1.309571 +145.0282 1.989147 +147.0202 0.367648 +148.0153 0.228707 +149.023 8.55181 +157.0281 100 +158.0359 11.058927 +160.0152 22.950172 +161.023 1.649812 +162.031 0.279411 +165.0542 0.25124 +173.023 11.858092 +174.0304 0.353852 +188.0103 0.608669 +189.0181 0.449234 +189.0543 2.301769 +192.0415 0.355646 +204.9946 0.10933 +205.049 0.101028 +220.99 8.61796 +221.9978 1.884146 +264.0447 15.492809 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018800000134433503 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1452 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +50.0036 1.169807 +52.0192 0.472289 +65.0397 13.653462 +66.0349 1.031097 +75.0241 0.494826 +78.0349 0.506668 +90.035 1.147935 +92.0506 100 +116.0506 1.696854 +166.0663 0.391465 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022940000008020434 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.9975 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +56.9804 0.113231 +63.9625 100 +77.0398 0.351465 +78.986 19.122725 +82.9461 1.521565 +84.0092 0.39193 +91.019 0.890665 +92.0267 0.581873 +93.0346 1.064861 +95.0139 0.172702 +105.0346 5.920225 +108.0218 0.69132 +117.0348 0.128694 +119.0503 1.564198 +121.0296 33.163766 +123.0453 0.492097 +131.0376 0.106734 +139.9937 0.129195 +145.0297 0.432177 +148.0407 0.197208 +149.0246 0.94209 +168.9968 0.457068 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022940000008020434 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.9975 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9625 29.201109 +68.0141 0.114986 +70.0299 1.18114 +70.9462 0.17088 +71.014 0.537944 +78.986 100 +82.9461 10.087594 +84.0091 5.92423 +86.0248 0.959809 +98.0249 0.290022 +105.0344 1.479387 +117.0712 1.977393 +119.0503 54.495967 +121.0296 15.149493 +121.066 3.416981 +126.936 0.993449 +130.0424 1.108907 +131.0379 0.479463 +133.0534 0.766404 +139.994 0.916972 +144.0458 0.107149 +145.066 3.355647 +146.0374 0.938628 +148.0406 2.24674 +149.0246 0.124084 +151.9938 0.179149 +154.0096 0.478269 +155.0174 13.535332 +166.0093 0.142851 +168.9966 42.484784 +170.0044 6.449005 +179.005 0.306149 +181.033 1.54666 +183.0122 1.153578 +184.0198 1.168503 +185.0278 12.868386 +192.0126 0.199929 +194.0041 0.599666 +194.0281 0.569788 +195.012 0.917551 +196.0079 0.76938 +197.0154 3.907778 +212.0387 3.77161 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028367999988176962 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0751 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +50.0036 0.561425 +65.9986 0.305721 +68.9957 1.085975 +74.0038 1.156267 +92.9958 1.269616 +98.0036 100 +100.0193 2.176749 +118.01 32.960635 +118.9939 1.704464 +120.0256 3.739247 +125.9986 0.468957 +136.0205 0.555719 +138.0162 10.545949 +140.0318 1.149739 +142.0474 0.559091 +143.0114 2.476937 +146.0049 76.652329 +156.027 0.290115 +158.0224 1.738053 +160.038 26.183977 +166.011 26.218821 +182.0061 0.33529 +184.0216 1.372157 +186.0173 38.575579 +188.032 0.280043 +200.0204 1.819844 +215.0441 1.247914 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0692 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +52.0181 0.128247 +53.0385 0.252704 +54.0338 0.292715 +55.0178 0.356286 +65.0385 3.601871 +68.0494 4.93579 +69.0334 0.47551 +78.0337 0.562891 +79.0177 0.932535 +80.0493 0.689833 +82.0287 0.157334 +92.0494 78.812897 +93.0572 14.842374 +95.0365 0.232571 +96.0443 0.683624 +108.0443 100 +110.0599 4.426191 +120.0555 1.382043 +140.0161 0.13968 +156.0112 57.616112 +249.069 1.307144 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046120000035898556 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1598 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +50.0152 51.704067 +51.023 100 +52.0182 1.176056 +52.0308 0.887689 +53.0022 7.759161 +53.0386 12.776489 +53.9975 2.472811 +54.0101 0.188464 +54.0339 1.261144 +55.0179 4.470187 +55.0543 0.559437 +62.0151 1.369332 +63.023 10.737635 +64.0307 2.12266 +65.0022 4.476556 +65.0386 55.458759 +66.0464 8.584156 +67.0417 1.230805 +67.0542 0.85199 +67.9893 1.52059 +68.0131 0.78781 +68.0495 0.228326 +68.9971 0.320305 +74.0151 1.522315 +75.0229 4.901396 +76.0182 0.643158 +76.0307 0.741221 +77.0386 37.347564 +78.0086 0.695188 +78.0338 2.186186 +78.0464 3.368896 +79.0417 0.28408 +79.0542 1.494964 +80.0495 1.173927 +81.0335 1.375978 +89.0386 6.889748 +90.0465 1.259773 +91.0417 0.616878 +91.0543 11.267423 +92.0257 0.209835 +92.0495 3.417282 +93.0574 5.085015 +94.0415 1.070792 +94.0652 0.738557 +95.0492 34.583038 +96.0444 1.138305 +101.0386 0.227852 +102.0338 0.583272 +102.0464 0.913743 +103.0543 1.358503 +104.0495 3.197143 +105.0448 24.805801 +106.0289 0.14957 +113.0385 0.837669 +115.0544 2.695057 +116.0495 0.146598 +116.0622 0.128486 +117.0573 2.262247 +118.0652 1.999766 +119.0491 0.193964 +127.0542 0.237796 +128.0494 0.31645 +128.0618 0.57608 +129.0446 0.655103 +130.0399 0.529005 +130.0654 1.377228 +139.0543 1.716926 +140.0496 1.917998 +145.0651 0.254012 +152.062 0.290757 +154.0649 0.280824 +155.0605 0.535236 +164.0494 0.232272 +166.0651 0.873066 +167.0729 0.210284 +169.065 0.193408 +179.0601 0.199229 +181.0759 0.529066 +205.0761 0.140054 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016244000022425098 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0775 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +85.0043 3.534604 +144.0818 0.435635 +188.0717 12.581845 +231.0774 100 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022940000008020434 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.9975 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9625 57.371267 +70.0299 0.718981 +70.9461 0.176806 +71.014 0.223767 +78.986 100 +82.9461 9.465786 +84.0091 4.517009 +86.0248 0.241875 +92.0268 0.240543 +93.0345 0.174911 +95.014 0.23241 +105.0346 5.409705 +108.0218 0.468647 +116.0505 0.1567 +117.035 0.116893 +117.071 0.235214 +119.0503 42.699941 +120.0216 0.126567 +121.0296 45.570306 +123.0452 0.3988 +123.999 0.731888 +128.0507 0.14384 +130.0423 1.328121 +131.0377 0.802105 +132.0218 0.14743 +133.0533 1.872604 +139.9939 1.758733 +144.0456 0.16031 +145.0297 0.553875 +145.0659 0.642397 +146.0375 0.560686 +148.0406 3.317795 +149.0246 0.784799 +150.986 0.16088 +154.0095 0.373315 +155.0174 9.841873 +168.9966 42.401847 +170.0044 2.530581 +179.0048 0.13011 +183.0123 0.213885 +184.0198 0.165634 +185.0277 1.13488 +194.0281 0.145 +196.0079 0.496847 +197.0153 1.767802 +199.0071 0.123006 +212.0392 0.109438 + +# SampleName = Rifaximin +# InChI = InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) +# InChIKey = NZCRJKRKKOLAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01654800007599988 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.3451 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010010001000000011000001000111110010100010011011111010001000010110001011111011100010001110111111110111010101111111111000000000000000000000000000 +55.0188 17.439378 +59.0138 100 +64.0067 39.379176 +65.0032 2.717491 +65.0145 15.999044 +65.0396 4.240741 +65.9985 60.811328 +66.035 4.688269 +68.9982 4.085995 +71.0139 16.758561 +74.0036 3.838028 +79.0188 3.420013 +79.0554 3.421886 +89.0146 5.251192 +90.0348 5.000414 +104.0505 12.553267 +105.0457 4.293207 +108.0455 14.857739 +114.0349 14.859144 +115.0301 5.563337 +118.0299 3.629879 +121.0661 4.865656 +128.0505 4.411101 +129.0459 5.259312 +139.0302 3.880501 +140.0506 4.803039 +141.0458 13.839012 +142.0301 3.029324 +144.0453 9.982246 +155.0614 5.936069 +156.0452 3.863793 +156.0566 26.937245 +157.0406 5.640476 +168.0455 4.712784 +169.0409 16.535266 +180.0323 3.318515 +180.057 5.104722 +184.0402 4.214351 +193.0408 6.589247 +196.0402 6.145935 +197.0356 2.526206 +200.0347 5.661556 +205.0768 10.504101 +206.0485 3.655644 +209.0353 5.264777 +216.0558 3.237316 +217.0764 3.664076 +219.0564 12.446148 +221.0719 3.811482 +222.0438 2.647067 +229.0654 3.350057 +230.0719 5.675141 +231.0575 2.505438 +231.0804 5.828949 +231.0924 3.34022 +232.0644 4.454355 +232.0882 5.870642 +233.072 13.823709 +235.0513 4.139555 +235.0877 3.106306 +245.0602 2.692975 +245.0725 4.814907 +246.0676 6.455894 +246.0801 10.11716 +247.0756 2.818676 +247.0876 14.628197 +248.0588 2.673612 +248.0833 4.722778 +249.0674 3.701084 +256.0874 3.365672 +257.0719 4.788673 +258.0665 4.51947 +259.0747 11.208341 +259.0874 4.531649 +260.0826 5.700281 +261.0664 3.484191 +272.0833 10.245047 +273.0674 3.176574 +276.0781 4.315693 +287.0695 9.369823 +288.0781 5.208094 +300.0768 5.409685 +330.088 6.269763 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028367999988176962 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0751 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +134.0413 0.18558 +138.0164 0.178121 +142.0473 0.755611 +145.0272 0.141728 +146.0048 0.742267 +154.0474 1.197045 +160.038 13.374645 +166.011 10.515812 +168.0264 0.205039 +171.0568 0.232999 +184.0216 0.401555 +186.0172 100 +187.0205 0.131532 +188.0327 0.980133 +191.0624 0.357755 +211.0691 0.652687 +215.0446 0.129863 +230.0067 0.247169 +231.0752 54.461513 +232.0781 0.112876 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028367999988176962 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0751 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +68.9957 0.17433 +98.0036 1.604587 +118.01 1.167782 +134.0412 0.308146 +136.0204 0.247627 +138.0162 1.520264 +142.0473 1.625317 +143.0116 0.190285 +143.0609 0.123144 +145.027 0.528571 +146.0049 11.127879 +154.0474 1.491201 +158.0225 0.23504 +160.038 18.718162 +166.0111 30.339847 +168.0264 0.423213 +171.0566 0.250642 +184.0216 1.642008 +186.0173 100 +187.0208 0.2372 +188.0328 1.245812 +191.0623 0.103754 +211.0692 0.240089 +215.0442 0.382449 +231.0751 10.945138 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.039 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +51.0229 0.116524 +53.0022 0.261634 +53.0386 0.434673 +55.0179 0.82891 +55.0543 1.425942 +57.0335 0.137268 +59.0491 0.10509 +65.0386 37.963658 +67.0543 0.688485 +68.9972 0.148107 +69.0335 1.729004 +71.0492 0.124941 +79.0542 1.019338 +83.0492 1.367561 +91.0543 0.79296 +92.0495 0.139869 +93.0336 7.497229 +93.0448 1.080122 +95.0492 0.89537 +95.0605 0.153764 +97.0286 0.139849 +98.0363 1.036549 +105.0448 0.485491 +111.0441 7.994809 +121.0285 100 +121.0397 23.692205 +122.0475 0.277097 +139.0392 0.316402 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028367999988176962 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0751 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +68.9959 0.214087 +74.0037 0.162586 +98.0036 23.52326 +100.0193 0.286858 +118.01 12.3304 +118.9939 0.327456 +120.0255 0.887638 +125.9987 0.187065 +134.0413 0.627932 +136.0206 0.636422 +138.0161 8.150901 +140.0319 0.25475 +142.0474 1.446076 +143.0115 0.921449 +143.0616 0.188401 +145.0272 1.040032 +146.0049 57.981721 +154.0475 1.307905 +156.0266 0.286405 +158.0224 1.46241 +159.0302 0.556045 +160.0381 32.497175 +161.0219 0.157349 +166.0111 55.757454 +168.0265 0.311445 +171.0567 0.247445 +182.0062 0.241411 +184.0217 2.518991 +186.0173 100 +188.0327 1.323226 +200.0205 0.279229 +215.0441 1.471503 +231.0751 2.722778 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +359.0277 0.243387 +392.111 0.126377 +428.1337 100 +445.1601 94.313429 +460.1595 0.592276 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +72.0808 1.55242 +84.0808 0.328523 +86.0965 0.390948 +98.0964 0.300715 +203.0616 0.289968 +204.0694 0.633337 +219.0929 0.117092 +231.093 1.153963 +245.1087 12.618083 +257.1091 0.219362 +268.1449 0.100791 +273.1396 0.179035 +275.1423 0.142608 +285.1271 0.114972 +287.142 0.206056 +288.1508 1.093045 +296.1761 0.463508 +314.1665 2.967439 +316.1821 100 +342.1615 27.893171 +360.1719 64.199063 +361.1757 0.346643 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022940000008020434 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.9975 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9625 19.189948 +68.0143 0.126413 +70.0299 1.444282 +70.9462 0.97717 +71.014 0.915757 +72.9933 0.223343 +78.986 96.923163 +82.9461 11.450519 +84.0091 7.821458 +86.0248 4.796238 +98.0248 1.396313 +105.0344 0.196535 +114.0198 0.493799 +117.0711 4.896663 +119.0503 55.143617 +121.0296 3.429205 +121.066 2.754023 +125.952 0.481636 +126.9359 4.550109 +130.0422 0.191906 +133.0537 0.119102 +135.0453 0.116757 +145.066 14.438574 +146.0376 0.737629 +148.0404 0.23608 +154.0095 0.421394 +155.0174 10.899498 +166.0092 0.141688 +168.9966 24.987338 +170.0044 5.01564 +173.048 0.109821 +181.033 11.207861 +183.0123 6.570129 +184.02 3.619181 +185.0279 100 +192.0127 0.197929 +194.0044 2.439557 +194.0281 1.504115 +195.0122 1.566686 +196.0075 0.224596 +196.0441 0.483098 +197.0154 2.342589 +197.0272 0.676363 +199.0071 1.123428 +208.0437 0.381948 +209.028 5.375128 +212.0388 18.787 +213.0228 0.225769 +222.0233 0.126015 +224.0385 0.393119 +227.0387 0.523149 +240.0339 1.345341 +252.034 0.702739 +282.0447 0.618481 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016244000022425098 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0775 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +85.0044 46.193836 +144.0819 100 +188.0715 26.438103 +231.0776 75.136086 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013748000014857098 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.07 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +191.0615 0.344698 +209.052 0.6732 +211.0677 2.26575 +224.0692 1.355074 +230.0661 0.234206 +231.0739 8.687732 +234.0537 0.542241 +235.0489 0.482369 +249.0645 0.854355 +251.0801 100 +295.0699 15.869794 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +56.0495 4.355295 +58.0651 7.858159 +70.0651 10.365154 +72.0807 1.475544 +80.0494 0.192866 +82.0651 0.207144 +83.0603 0.491506 +84.0682 1.618279 +85.0761 0.18301 +91.0542 0.765431 +97.076 4.542034 +98.0838 6.773195 +99.0916 20.189959 +100.0994 2.333253 +101.1073 0.385983 +104.0494 0.648314 +105.0335 1.622803 +105.0447 1.052252 +105.0699 0.166992 +109.076 1.321556 +111.0916 5.058433 +112.0994 1.386486 +118.0413 0.897635 +118.065 0.157165 +119.0491 7.752903 +121.0648 0.153453 +121.076 2.543216 +131.0496 0.579623 +131.0603 7.81689 +132.0443 0.45125 +132.0682 2.308261 +132.0806 0.354653 +135.0916 0.806082 +146.06 0.330249 +146.0711 0.259896 +146.0965 0.479278 +149.1073 0.160678 +158.06 1.746115 +158.0712 0.265234 +158.0965 0.227455 +160.0756 1.028477 +162.0914 0.272093 +173.0821 1.298674 +174.0662 0.23599 +174.0913 1.856501 +174.1152 0.246137 +179.0855 0.190749 +185.0821 1.044467 +188.1309 0.187518 +189.1386 4.141973 +194.0964 3.184923 +202.11 0.201805 +204.0811 0.317086 +206.0838 1.962129 +207.0679 0.390954 +210.0914 0.294501 +212.1071 0.296705 +217.1336 6.97986 +219.0916 0.305027 +220.0994 0.176786 +221.1073 7.624647 +222.0913 38.990234 +223.0992 6.519553 +224.0948 0.32746 +237.1024 0.642852 +237.1259 0.622545 +238.11 3.821544 +239.1178 0.637179 +247.0866 12.880241 +248.0936 0.20111 +249.0899 0.122844 +249.1023 0.617782 +259.098 0.319509 +260.1051 0.35539 +261.1132 0.47965 +262.0972 0.207286 +263.118 1.418021 +264.1131 19.303744 +265.0971 15.506722 +272.118 0.160799 +273.1021 0.355916 +274.0974 1.801963 +275.1044 0.374721 +276.1246 0.586185 +277.1086 0.322525 +288.113 0.101141 +290.1288 12.461629 +315.1241 0.211088 +349.1451 0.479162 +351.1257 3.016401 +351.1608 7.122675 +352.1441 0.266449 +359.1292 0.326088 +361.1319 0.72213 +363.1249 0.389124 +364.1209 0.364851 +364.1556 1.869279 +365.164 0.153706 +366.1715 5.507966 +367.1553 1.196145 +375.1477 0.244072 +376.1559 8.156388 +377.1399 9.24728 +378.135 11.543579 +379.1429 26.322509 +392.1505 0.251323 +393.1583 0.284296 +394.1664 100 +396.1812 0.169499 +476.2559 1.446964 +494.267 0.408702 + +# SampleName = Mebendazole +# InChI = InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +# InChIKey = OPXLLQIJSORQAM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015276000056019257 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0884 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101110101110101111111111000000000000000000000000000 +50.0037 18.805276 +63.0115 1.589889 +64.0194 100 +65.0145 6.854584 +65.9986 2.330439 +74.0038 19.757298 +86.0037 10.755498 +87.0115 6.552183 +88.0067 7.359394 +88.0194 41.492999 +89.0142 1.925052 +101.0146 2.049918 +113.0147 13.649332 +115.0304 85.190852 +129.0334 29.533321 +156.0206 30.226131 +157.0283 1.897219 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1343 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +58.0651 0.183946 +69.0697 0.706867 +86.0964 4.073883 +97.0648 0.513919 +114.0914 0.396574 +155.0603 0.150475 +197.0708 0.426667 +198.0662 1.288318 +199.0502 2.16711 +216.0766 0.144133 +223.123 1.509087 +224.0816 0.119491 +225.1024 0.355409 +226.0977 0.313975 +240.15 0.211415 +249.1024 0.34542 +252.0768 4.193224 +266.1289 11.675833 +267.1128 19.896433 +268.1443 0.339863 +269.0792 0.554179 +270.0873 16.56647 +284.1394 10.76431 +294.1237 6.247861 +312.1341 100 + +# SampleName = Clomipramine +# InChI = InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 +# InChIKey = GDLIGKIOYRNHDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04758400001492191 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1623 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000011000010000111000001000000110101011001100110100110010010000011011000101101111001011010111101000000000000000000000000000 +56.0495 0.295564 +58.0652 56.989636 +71.073 0.306343 +86.0964 100 +206.0965 0.123505 +207.1047 0.232864 +220.1124 1.088599 +227.0498 1.430042 +234.1281 0.297001 +235.1358 1.975679 +242.0733 9.884912 +270.1046 2.214562 +315.1618 0.12397 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 277 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +53.0022 0.484304 +56.0495 8.982771 +57.0573 4.377629 +58.0652 5.413412 +65.0386 0.411983 +67.0418 0.120951 +67.0543 0.880744 +67.9893 0.118479 +68.0495 1.268745 +70.0652 20.744725 +71.073 1.360282 +72.0808 46.145284 +80.0495 0.16764 +82.0289 0.730481 +82.0651 0.534248 +83.0493 0.715274 +83.0603 0.133456 +84.0808 45.389286 +85.0886 1.767138 +86.0965 8.851446 +96.0808 1.468906 +97.0761 0.838392 +98.0839 0.136392 +98.0966 2.171123 +99.0918 0.830864 +99.1043 0.553715 +103.0546 0.119343 +109.0448 0.8771 +111.0917 0.471337 +112.0997 0.402991 +113.1074 0.15906 +115.0542 0.140625 +116.0495 0.807773 +117.0574 0.215937 +118.065 0.107096 +120.0449 0.116776 +122.0401 0.200676 +124.0558 0.24592 +128.0496 0.213641 +128.0622 0.523887 +129.0699 0.873109 +130.0655 0.55473 +131.0606 0.923874 +132.0681 0.174076 +133.045 0.189575 +134.0401 0.240188 +134.0601 0.477709 +135.048 6.914369 +136.0558 7.816449 +137.0636 0.131217 +141.0576 0.107889 +142.0655 0.451701 +143.0606 0.611821 +144.0558 0.110642 +144.081 0.475521 +146.0527 0.103175 +147.0483 0.129231 +147.0606 0.411966 +148.0559 2.138322 +149.0514 0.362882 +149.064 0.248525 +150.0585 0.121439 +150.0716 0.890822 +151.0423 0.115112 +151.0667 0.592122 +152.0508 0.604811 +152.0745 0.824092 +154.066 2.298269 +155.0605 1.150889 +155.0732 0.594507 +156.0683 1.37393 +156.0809 1.445096 +157.0763 0.519143 +161.0511 1.717651 +161.0639 0.797178 +162.0354 0.867073 +162.0591 0.423505 +162.0714 1.471593 +163.0428 1.302329 +163.0667 3.396558 +164.0508 0.636575 +166.0658 0.115683 +167.0732 0.401898 +168.0686 0.411634 +168.0808 0.123372 +169.0763 3.466613 +170.0604 0.642718 +170.0839 0.105163 +170.0968 0.149643 +171.0921 0.70936 +172.0557 1.393093 +173.0637 0.353601 +174.0592 2.175399 +174.0715 2.777617 +175.0669 3.72273 +175.0792 2.893717 +176.0509 3.127167 +176.0746 9.969884 +177.0587 0.65015 +177.0825 1.033299 +178.0302 0.164356 +178.054 0.524015 +178.0667 0.182508 +179.0617 0.672146 +180.0455 0.106819 +180.081 0.220091 +181.076 0.210274 +182.0598 0.150449 +182.0841 1.932046 +183.0555 0.129191 +183.0678 0.762537 +183.0919 1.254617 +184.0633 4.547378 +184.0755 1.550715 +185.051 0.45908 +185.0636 1.13627 +185.0713 1.173138 +185.1078 0.108468 +186.0592 0.610807 +186.0717 0.64022 +187.0429 0.164305 +187.0668 1.832648 +187.079 0.166375 +188.0508 2.764583 +188.0748 1.028788 +188.0871 0.926573 +189.046 19.644427 +189.0824 6.38478 +190.054 1.984353 +190.0664 0.911814 +190.09 0.220588 +191.0616 3.064526 +191.0978 0.155579 +192.0694 0.411583 +195.092 0.792365 +196.0639 0.150652 +196.0996 0.409938 +197.0711 2.197623 +197.1076 1.376289 +198.079 0.438075 +198.0915 0.171632 +199.0667 0.20459 +200.0506 0.446061 +200.0747 0.393512 +200.0871 0.487759 +201.0457 0.102044 +201.0584 1.611156 +201.0658 0.1047 +201.0826 1.564162 +202.03 0.666921 +202.0542 1.74684 +202.0665 7.175029 +202.0902 2.029779 +203.0617 57.870167 +204.0696 48.262148 +205.0774 9.605225 +206.0841 0.234901 +206.1212 0.16885 +207.0921 0.224829 +208.0872 0.130007 +209.0712 0.805317 +209.1076 0.561899 +210.0427 0.504679 +210.0793 0.458962 +210.1034 0.144099 +210.1155 0.163157 +211.0511 0.22322 +211.087 0.659567 +211.1231 0.414434 +212.0825 0.189246 +213.0831 0.202546 +214.0663 0.147425 +214.0909 0.127556 +215.0251 1.777631 +215.0618 4.516231 +215.0981 1.278229 +216.0331 0.82923 +216.0697 5.97099 +216.082 0.76975 +217.0411 9.370336 +217.0775 9.02793 +217.09 3.280525 +217.1137 3.86762 +218.0491 0.740931 +218.0854 0.560069 +218.0979 0.555745 +219.093 1.108211 +221.0487 0.527011 +221.0723 0.631738 +222.1025 0.158126 +223.0864 0.796321 +223.1226 0.233336 +224.0582 0.75184 +224.0947 0.419072 +225.0665 0.906637 +225.1024 3.844473 +227.0978 2.177622 +228.0675 0.131283 +228.0824 0.536105 +229.0413 0.713734 +229.0774 13.625825 +230.0489 3.021736 +230.0854 2.588994 +231.0567 2.438031 +231.0931 15.685922 +232.0887 0.231033 +232.1011 0.139103 +233.1086 0.460296 +234.0439 0.411437 +235.0519 2.533938 +235.0636 0.303267 +236.0582 0.360548 +236.0815 0.165936 +236.1184 0.462697 +237.1023 0.554592 +237.1262 0.182952 +238.0979 1.197739 +238.1342 0.540464 +239.0819 1.415205 +239.1186 0.385398 +239.1542 0.195177 +240.1134 0.561741 +242.0861 0.107921 +243.0567 11.323905 +243.0926 3.04307 +244.0647 0.774193 +245.1088 100 +247.0517 0.464326 +252.0772 0.210457 +252.1136 0.841648 +253.1213 0.214861 +254.1296 0.208029 +255.057 0.127364 +255.1366 0.153723 +257.1087 7.042772 +258.0675 10.671944 +258.1041 0.616538 +259.0884 1.218225 +259.1245 1.265682 +260.1199 1.087791 +261.0672 0.566683 +264.1129 0.212454 +265.1207 0.190544 +266.0928 1.126286 +266.129 1.736296 +266.1654 0.806774 +268.1441 0.771938 +270.1042 0.397977 +271.0753 4.785931 +271.0879 0.383723 +272.0833 0.465334 +273.1274 0.399217 +273.1406 0.20203 +274.1348 0.131855 +275.1429 0.657268 +281.1159 1.077342 +284.1194 0.412249 +285.1274 8.126048 +286.0989 68.978349 +287.102 0.127002 +288.1508 1.277762 +289.0995 0.168128 +294.124 0.90683 +294.1603 0.639911 +296.1751 0.244498 +299.1068 0.653378 +300.1146 6.340008 +300.1503 1.259705 +301.1222 0.519057 +312.1339 0.440812 +314.1299 1.25579 +314.1665 2.763591 +316.1825 3.872182 +322.1555 0.943318 +340.1659 0.178719 +342.1616 13.719645 +360.1721 19.28927 + +# SampleName = Doxepine +# InChI = InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- +# InChIKey = ODQWQRRAPPTVAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1696 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110001000101110110100010010000000000011000001101111011011110111111000000000000000000000000000 +50.0151 3.786623 +51.0229 3.008458 +53.0386 16.833804 +55.0179 3.943689 +55.0542 0.38512 +56.0495 1.450062 +57.0573 0.320644 +58.0651 23.260204 +62.0149 0.197706 +63.0229 2.528003 +65.0386 21.064767 +67.0416 0.490014 +68.0495 1.42001 +69.0573 0.751607 +70.0651 8.164557 +71.073 0.210947 +72.0808 0.554554 +75.0228 0.212547 +76.0306 0.117436 +77.0385 32.899022 +78.0464 1.093412 +79.0542 27.399499 +81.0335 2.482249 +82.0652 1.019087 +84.0808 9.674556 +89.0386 4.66449 +91.0542 58.418872 +94.0414 0.67709 +94.0652 0.103685 +95.0491 48.77932 +102.0464 1.352881 +103.0542 6.139892 +105.0447 35.524381 +106.0418 0.206316 +107.0491 16.620591 +114.0464 0.392857 +115.0542 93.99798 +116.062 2.188746 +117.0699 4.842692 +126.0464 0.582396 +127.0543 2.278368 +128.062 29.536504 +129.0449 0.136245 +129.0699 2.645953 +131.0492 3.483166 +139.0542 2.871259 +140.062 0.553365 +141.0699 19.032328 +142.0778 0.489147 +143.073 0.174626 +144.0569 0.204886 +144.0809 0.118307 +145.0649 2.159684 +150.0465 0.388868 +151.0542 1.987353 +152.0621 30.564233 +153.0697 1.160568 +155.0603 4.862081 +157.0649 0.117557 +163.0539 1.301973 +164.062 3.221789 +165.0699 100 +166.0777 4.096879 +167.0855 0.663783 +168.057 4.217338 +169.0648 3.280147 +175.0541 0.556924 +176.0621 10.84777 +177.0699 7.912997 +178.0777 39.745353 +179.0605 1.249235 +179.0854 1.076234 +181.0648 0.818617 +187.0543 0.422755 +188.0615 0.222331 +189.0699 28.024101 +190.0777 17.573958 +191.0855 23.387008 +192.057 0.166666 +192.0932 0.700942 +193.0648 1.628199 +194.0726 1.98539 +195.0806 0.153587 +196.0521 0.434551 +200.0621 8.855311 +201.0699 10.787708 +202.0777 33.264049 +203.0855 1.947343 +204.0938 0.107849 +205.0649 5.277798 +207.0804 0.476648 +213.0699 3.214072 +214.0772 1.011491 +215.0856 16.781504 +216.0933 0.127879 +218.0727 6.565299 +219.0805 7.075222 +220.088 0.520971 +229.0761 1.595859 +231.0808 0.140138 +233.0957 0.120303 + +# SampleName = Flutriafol +# InChI = InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 +# InChIKey = JWUCHKBSVLQQCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04447600002777108 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1099 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000001010011100101100101011011110011111000000000000000000000000000 +50.0151 0.936167 +51.023 0.853779 +53.0022 2.732919 +57.0135 8.552243 +59.0292 2.802673 +62.0151 0.632573 +63.0229 4.556277 +65.0386 1.017338 +69.0135 1.993252 +70.04 99.817347 +71.0291 2.097374 +74.0151 21.411812 +75.0229 100 +79.0178 0.816535 +81.0135 0.368722 +83.0291 26.68533 +89.0386 2.03978 +91.0545 0.129824 +93.0336 0.312334 +95.0292 12.950643 +98.0151 0.417159 +99.023 0.83763 +107.0291 0.390647 +109.0448 9.278232 +111.0441 0.252299 +113.0397 14.530852 +115.0542 0.122466 +120.0369 0.311627 +121.0398 0.10861 +122.0152 0.290623 +123.0233 1.939649 +123.0353 30.348963 +124.0325 0.12695 +125.0386 0.288172 +126.0466 0.111244 +133.0448 0.630306 +139.0542 0.309402 +144.0372 0.343771 +149.0386 0.728246 +157.0448 0.238225 +163.0542 1.14442 +164.0621 0.413274 +165.07 0.543971 +167.0495 0.293194 +168.037 2.451572 +168.057 0.126562 +170.0526 0.489251 +174.0464 1.618013 +181.045 0.310013 +183.0605 1.042769 +187.0554 0.257229 +188.0433 0.528421 +192.0369 0.408433 +193.045 0.393799 +193.065 0.100169 +194.0528 1.77694 +211.0558 0.316173 +212.043 0.443204 +221.0503 0.113265 + +# SampleName = Rifaximin +# InChI = InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) +# InChIKey = NZCRJKRKKOLAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01654800007599988 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.3451 +# NumPeaks = 178 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010010001000000011000001000111110010100010011011111010001000010110001011111011100010001110111111110111010101111111111000000000000000000000000000 +55.0189 2.514521 +57.0345 4.578165 +59.0138 71.573916 +65.0144 0.548662 +65.0396 0.886103 +65.9985 3.426501 +66.035 0.768526 +68.9983 0.812166 +71.0139 8.170969 +79.0553 1.261513 +81.0345 2.186975 +83.0502 6.37825 +85.0295 1.103827 +95.0503 0.587298 +97.0658 0.690837 +104.0506 0.547327 +105.071 2.843039 +107.0378 1.043121 +107.0502 4.220322 +108.0455 10.862966 +121.0534 4.052241 +121.0659 13.636182 +123.0815 5.951195 +125.0607 1.079284 +131.0613 0.591634 +134.0612 0.730252 +136.0768 9.028914 +155.0376 1.213676 +156.0566 6.660516 +183.0332 0.520282 +200.035 0.968768 +221.0722 0.685167 +222.0668 0.629103 +223.0514 0.707181 +224.0356 1.123952 +226.0506 0.949894 +231.093 0.967711 +232.0877 0.577486 +233.072 0.882767 +234.0798 0.69295 +235.0751 5.297021 +235.0875 3.93497 +239.0464 0.760077 +241.0618 4.974756 +244.0891 0.862726 +246.0792 2.254769 +247.0876 4.499003 +248.0587 0.697647 +248.0832 5.568335 +249.067 3.022656 +249.0909 13.123405 +249.1029 1.943289 +250.0985 7.512847 +251.0464 2.568278 +258.1031 1.224962 +259.0755 0.816947 +259.0874 3.821924 +260.0824 2.964729 +260.0958 2.755983 +261.0665 2.552962 +261.0905 3.805914 +261.103 1.739545 +262.0622 0.944168 +262.0752 10.282228 +262.0984 16.183223 +263.0697 12.750746 +263.0825 8.623818 +265.062 4.709111 +267.0416 1.17971 +271.0879 0.859752 +272.0833 2.831087 +273.0682 0.749625 +273.0899 2.194424 +274.0748 1.999603 +274.0982 1.20228 +275.0829 7.889703 +276.0774 12.954823 +276.0905 13.397221 +276.1134 5.378518 +277.0854 53.487179 +277.0986 8.620483 +278.0703 1.536803 +278.0935 13.291319 +279.0775 20.752772 +280.0477 0.618957 +285.0902 2.254352 +286.0745 2.090746 +286.0986 13.692802 +287.0709 1.139712 +287.0834 7.355495 +288.0775 8.583208 +288.0912 1.544502 +288.1137 5.980464 +289.0616 2.559188 +289.0854 14.84202 +289.0988 3.99865 +290.0937 19.290239 +291.0777 4.731209 +291.1015 1.841306 +292.0722 2.834506 +292.0858 2.331346 +292.109 5.023593 +293.0568 2.176218 +293.0939 1.180516 +294.0889 4.157642 +298.0982 1.284862 +299.0839 0.969212 +300.0769 2.608915 +300.0908 2.081212 +301.0849 3.28213 +301.0986 3.109657 +302.0934 6.205527 +303.078 5.587125 +303.1008 3.347116 +304.0711 8.409234 +304.0865 3.182176 +304.1091 36.157824 +305.0796 2.585316 +305.094 15.195499 +306.0885 49.306745 +308.1043 4.836833 +309.0747 0.575318 +313.0854 2.74 +314.0935 14.834126 +315.078 13.043853 +316.0706 10.338486 +316.0863 4.134655 +316.1093 3.426946 +317.057 0.832624 +317.0936 4.183048 +318.0639 2.455399 +318.087 2.411593 +318.103 1.563125 +319.0738 4.109611 +320.0674 0.73153 +320.1038 1.015409 +328.1078 0.875485 +329.0941 11.384109 +330.0884 100 +331.0722 17.499522 +331.096 4.451222 +332.0807 4.885281 +332.104 40.820154 +333.0887 17.702376 +333.1117 3.135646 +334.0836 12.973891 +334.1189 6.030413 +340.1091 1.028362 +342.0884 4.912938 +343.0725 5.615783 +343.096 9.092317 +344.066 2.661088 +344.0821 2.165322 +344.1041 2.985715 +345.0895 22.310449 +346.0816 5.265333 +347.1042 20.88394 +356.1045 1.070194 +358.0832 16.701615 +358.1188 0.978969 +359.0909 31.349481 +360.0989 65.84342 +361.1069 2.606413 +362.1147 8.541959 +369.0882 0.72611 +370.0839 3.282241 +370.1186 0.760132 +371.1047 4.625196 +372.0989 5.047553 +373.1057 0.864144 +374.1131 2.403865 +382.1199 0.611619 +386.0778 4.552593 +386.1145 1.003985 +388.0924 1.176569 +412.1299 0.791514 +423.137 0.772223 +424.1295 0.817392 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028367999988176962 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0751 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +50.0036 2.886359 +65.9986 0.320556 +66.9989 0.369297 +68.9958 1.929867 +73.0085 0.955735 +74.0037 2.874134 +90.0351 0.522606 +90.9991 0.385344 +92.9958 1.437843 +98.0036 100 +100.0194 2.705493 +118.01 11.418964 +118.9938 0.487285 +120.0256 4.216447 +138.0161 1.453413 +146.0049 6.206922 +158.0224 0.291487 +160.038 3.783836 +166.0114 0.556812 +186.0172 0.560953 +200.0205 1.397147 + +# SampleName = Clomipramine +# InChI = InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 +# InChIKey = GDLIGKIOYRNHDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04758400001492191 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1623 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000011000010000111000001000000110101011001100110100110010010000011011000101101111001011010111101000000000000000000000000000 +58.0652 20.316681 +86.0964 100 +220.1122 0.101323 +235.1356 0.401611 +242.0733 3.154722 +270.1046 4.403575 +315.1625 12.584696 + +# SampleName = Clomipramine +# InChI = InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 +# InChIKey = GDLIGKIOYRNHDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04758400001492191 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1623 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000011000010000111000001000000110101011001100110100110010010000011011000101101111001011010111101000000000000000000000000000 +58.065 1.754645 +86.0965 27.306367 +242.0724 0.279635 +270.1048 0.742398 +315.1624 100 + +# SampleName = Vigabatrin +# InChI = InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) +# InChIKey = PJDFLNIOAUIZSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0863 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000001000001000000001000010000001100000100011001011011000000100000001100100111111010010000000000000000000000000000 +51.0229 8.478871 +53.0022 69.459334 +53.0385 58.425864 +53.9974 22.99793 +65.0385 100 +67.0542 75.649143 +67.9892 9.739151 +71.049 10.074017 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +316.1823 4.031908 +342.1613 1.579209 +360.1719 100 +361.1745 0.217601 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018435999976418316 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.139 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +59.0365 0.140772 +59.0491 0.24526 +65.0384 0.258477 +74.0599 60.59677 +84.0443 0.665445 +91.0541 100 +108.0806 12.789739 +112.0392 2.455698 +115.0541 0.134694 +116.0704 37.194105 +117.0696 0.490677 +120.0806 0.338577 +132.0806 1.000072 +144.0654 1.090516 +148.0754 0.641674 +160.0755 0.474555 +164.1068 1.97001 +177.102 1.878206 +209.1282 1.027966 + +# SampleName = Fenthion-sulfoxide +# InChI = InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 +# InChIKey = DLAPIMGBBDILHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.013589999980467837 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0222 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000000011100100100000100000001000000100001000000001000100000110000000000101100100000000011011010111010000101101111000000000000000000000000000 +105.0699 0.106423 +109.005 0.157136 +124.9821 0.315471 +153.0363 0.111615 +201.0403 1.178601 +217.0628 0.160543 +232.0317 0.526124 +233.0394 0.205615 +262.9957 0.391298 +264.0039 2.560679 +278.0195 0.745767 +279.9989 4.015876 +295.0222 100 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0692 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +50.0151 0.588601 +51.0229 1.030735 +52.0182 0.593198 +53.0022 3.935137 +53.0386 13.317677 +53.9974 1.205854 +54.0338 2.144175 +55.0178 0.10474 +56.0495 0.631738 +62.0151 0.233354 +63.0229 0.873598 +64.0182 0.742844 +64.0307 0.126086 +65.0386 100 +66.0338 2.828264 +66.0464 17.09431 +67.0416 1.044477 +67.9892 1.067489 +75.0228 0.213546 +76.0307 0.2292 +77.0385 0.120532 +78.0087 0.197871 +78.0338 1.120966 +80.0494 46.75241 +90.0339 0.259186 +91.0416 0.316576 +92.0495 8.36258 +93.0573 10.084041 +95.0491 0.202707 +96.0443 0.27092 +97.0106 0.119688 +105.0447 0.218232 +108.0443 3.240057 +110.06 0.25943 +115.0542 0.234373 +123.0137 0.59388 +124.0215 0.35912 +139.0543 0.250043 +140.0495 0.104249 +166.0649 0.105458 + +# SampleName = Vigabatrin +# InChI = InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) +# InChIKey = PJDFLNIOAUIZSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0863 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000001000001000000001000010000001100000100011001011011000000100000001100100111111010010000000000000000000000000000 +51.0228 0.917326 +53.0022 7.660167 +53.0385 22.496835 +53.9974 0.765076 +54.01 0.665128 +65.0385 27.767866 +67.0541 78.497863 +67.9892 3.097867 +71.049 100 + +# SampleName = Fenthion-sulfoxide +# InChI = InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 +# InChIKey = DLAPIMGBBDILHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.013589999980467837 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0222 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000000011100100100000100000001000000100001000000001000100000110000000000101100100000000011011010111010000101101111000000000000000000000000000 +50.0152 20.385527 +50.9995 1.711467 +51.023 30.692755 +52.0308 3.327414 +53.0023 3.215142 +53.0386 20.724381 +53.9975 0.716775 +55.0179 2.51631 +57.9872 6.112709 +58.995 2.584245 +59.9665 8.781593 +61.0075 0.57042 +62.0151 3.541257 +62.0185 5.648086 +62.9453 17.236617 +62.9631 1.448341 +62.9995 17.7058 +63.023 18.465186 +63.9436 2.239844 +64.0308 3.883534 +65.0386 100 +66.0464 51.104328 +67.0543 1.559292 +68.9794 43.162795 +69.9872 4.781778 +70.9951 7.690337 +75.0229 2.189834 +76.0307 4.551839 +77.0386 29.426675 +78.0464 57.431507 +78.9944 90.593276 +79.0543 13.447478 +79.948 0.899402 +80.9736 0.360389 +81.0101 2.350773 +81.0335 2.438709 +81.0698 0.42655 +81.9872 8.883654 +82.995 1.441975 +84.0029 8.795385 +85.0108 1.743906 +89.0386 26.637176 +90.0465 2.26169 +91.0543 54.027629 +92.062 0.667917 +92.9794 1.950716 +93.0101 8.235454 +94.0414 7.714105 +94.9951 6.500404 +95.0492 58.775084 +96.0028 3.630629 +97.005 4.894482 +97.0108 52.720597 +98.0184 0.38509 +98.9841 3.575083 +100.9515 0.62731 +102.0465 0.893423 +103.0543 6.037162 +105.0448 33.150472 +105.07 1.90929 +106.0416 0.586653 +107.0046 0.52272 +107.0493 2.787222 +108.0029 22.662511 +109.0108 48.233718 +110.0186 22.318662 +111.0205 0.8855 +111.0267 0.465705 +112.9999 1.684319 +120.003 1.819661 +121.0108 86.261384 +122.0186 7.729355 +123.0264 1.526799 +125.0055 0.514431 +127.0156 9.357527 +134.0186 5.827251 +135.0264 7.001403 +137.0057 4.879117 +138.9764 0.413445 +139.9747 0.727389 +140.9827 2.340524 +142.9928 1.892931 +150.9673 0.795341 +152.9829 28.651689 +154.9714 2.193869 +168.9872 6.99602 + +# SampleName = 1-Chlorobenzotriazole +# InChI = InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H +# InChIKey = INOGLHRUEYDAHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04919200000585988 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0167 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000100000000000000000000100000000000010000100001010110010001000000101000010101010000000000001110110000100010010000101000101000001000011101000000000000000000000000000 +53.0022 0.148803 +55.0179 0.11234 +61.9792 0.590353 +62.0151 0.497924 +63.0229 23.328455 +64.0182 2.618618 +64.0307 0.523053 +65.0386 0.189535 +66.0338 0.188197 +72.9839 26.551107 +74.9996 0.245494 +81.0335 1.394896 +90.0339 37.985071 +91.0417 13.669738 +98.9996 100 +99.995 0.234673 +106.0286 0.122961 +108.0444 1.481175 +119.0478 0.785048 +125.0027 0.575344 +126.0105 9.641628 +154.0167 27.350797 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028367999988176962 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0751 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +50.0036 4.941772 +65.0035 0.373707 +65.9985 0.602617 +66.999 0.504273 +68.9958 2.726581 +72.0006 0.839247 +73.0085 2.576883 +74.0037 7.182473 +90.9989 0.800178 +92.9958 2.059654 +98.0036 100 +100.0193 3.184736 +112.0066 2.041663 +118.01 2.071065 +120.0257 0.730767 + +# SampleName = Difloxacin +# InChI = InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) +# InChIKey = NOCJXYPHIIZEHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023907999946004566 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1467 +# NumPeaks = 259 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000000000010000000000001100110000111010001000111110001010001100110101111011111000111111100111111101011111111111111000000000000000000000000000 +50.0152 14.342417 +51.023 15.745273 +52.0183 0.524417 +53.0022 6.238813 +53.0386 3.785416 +53.9975 0.317159 +54.0339 1.559397 +55.0416 0.344382 +56.0495 9.610777 +57.0136 54.750493 +58.0652 7.305422 +59.0292 2.373817 +61.0073 7.998023 +62.0151 17.883202 +63.023 41.408489 +64.0183 3.015667 +65.0261 0.565906 +65.0386 4.395855 +67.0417 3.708351 +68.0057 2.225421 +68.0496 0.525253 +69.0136 2.392744 +70.0214 4.492033 +70.0652 1.48415 +74.0151 50.180114 +75.023 100 +76.0182 5.163419 +76.0308 5.569219 +77.0022 1.533769 +77.0386 5.163887 +78.0339 2.590507 +78.0465 1.92937 +80.0495 0.661357 +81.0136 34.185016 +82.0087 2.897668 +82.0214 2.225396 +82.0651 2.247381 +83.0292 26.278096 +84.0371 1.426449 +85.0074 3.587753 +86.0152 9.507122 +87.0104 2.366395 +87.023 14.743423 +88.0182 5.807483 +88.0308 4.193118 +89.0386 25.375153 +90.0341 0.552947 +90.0465 1.727329 +91.0544 0.772053 +92.0257 0.339004 +93.0137 2.950216 +94.0215 8.323969 +95.0293 3.800769 +95.0493 9.503479 +96.0371 2.778061 +96.0444 2.806214 +97.0448 0.362257 +98.0152 14.808247 +99.0104 2.145105 +99.023 18.107415 +100.0182 8.14301 +100.0309 2.707906 +101.0387 3.087384 +102.034 2.116859 +102.0465 7.119913 +103.0416 0.624332 +104.0495 1.347823 +105.0136 12.826922 +105.0448 6.26796 +106.0089 1.952929 +106.0214 5.977932 +107.0292 68.47698 +108.0245 2.724828 +108.037 3.125204 +109.0449 4.02264 +110.0152 4.315857 +111.0229 5.060691 +112.0183 2.716149 +112.0319 0.777949 +113.0262 0.471314 +113.0391 7.128164 +114.0339 5.045079 +115.0418 1.610637 +115.0543 6.377866 +116.0495 0.463088 +117.0574 0.367403 +118.0214 1.409543 +119.0294 0.545792 +119.0493 2.110734 +120.0371 7.938324 +120.0444 0.618247 +121.0324 1.495001 +122.0152 4.66309 +122.0402 2.621475 +123.0105 1.860381 +123.023 11.190257 +123.0354 7.426956 +124.0184 4.137897 +125.0199 2.602233 +125.0386 2.608742 +126.0344 3.03522 +126.0466 1.366086 +127.0417 0.784502 +127.0544 0.306496 +128.0496 6.74299 +128.0623 0.399104 +129.0136 3.637947 +129.0448 8.639279 +130.0402 1.46137 +130.0654 0.417363 +131.0293 21.518967 +132.0246 6.230715 +132.0374 1.788717 +133.0326 0.769799 +133.0449 10.715087 +134.0401 2.649912 +135.0481 1.401716 +137.0389 3.721736 +138.0341 1.67294 +139.0543 1.579051 +140.0496 3.395621 +141.0576 2.112399 +142.0527 0.492001 +143.0293 2.210358 +144.0371 6.142867 +144.0447 0.560285 +145.0326 1.527051 +145.0448 0.371711 +146.0152 2.302145 +146.0402 3.623277 +146.0529 0.565798 +147.023 3.688063 +147.0354 1.646339 +148.0183 1.948978 +148.031 0.756913 +148.0558 1.501206 +149.02 5.464264 +149.0389 4.964463 +150.0467 6.283322 +151.0356 5.783986 +151.0415 0.721403 +152.05 1.192638 +153.0447 0.3538 +153.0577 0.392088 +154.0402 3.346352 +155.0293 17.226212 +155.0606 1.845741 +156.0246 3.29172 +156.037 3.207253 +157.045 8.426923 +158.0402 9.646873 +160.0558 0.43919 +161.0388 14.963332 +162.0275 2.033911 +162.0342 1.604041 +162.0462 2.449372 +163.0544 5.757996 +164.0496 2.784791 +167.0294 3.172861 +167.0493 1.497598 +168.0372 22.541712 +169.0326 1.654914 +169.045 1.892874 +169.065 1.144011 +170.0403 2.224377 +170.0526 4.476088 +170.0599 0.451139 +171.048 0.525623 +173.0199 3.943667 +173.0389 1.628627 +173.0515 1.371395 +174.0277 0.6251 +174.0344 1.334884 +174.0466 5.92119 +175.0355 8.353685 +175.0422 3.543799 +176.0309 4.372092 +176.0501 0.724627 +177.0453 0.406237 +177.0577 0.805775 +179.0294 33.034773 +180.0251 3.150104 +180.0372 13.333514 +181.045 52.698465 +182.0402 14.231904 +182.0529 1.380074 +183.0608 1.491095 +184.0319 0.526082 +184.0559 1.475754 +186.0267 3.869325 +186.0352 3.928851 +187.0554 4.666017 +188.0432 1.267915 +188.05 12.803436 +189.0575 1.794804 +190.0655 0.705748 +192.037 6.421973 +192.0446 0.900821 +193.0327 3.747494 +193.0453 0.585832 +193.0649 1.302516 +194.0402 1.917274 +194.0528 6.245694 +194.0608 1.04232 +195.0481 6.688768 +196.0559 1.667304 +197.02 2.596087 +197.051 1.901001 +198.0278 4.737968 +199.0354 44.060413 +200.0308 7.618042 +200.0431 1.686241 +200.0509 0.614706 +201.0499 3.511342 +201.0579 2.473052 +202.0464 1.543998 +202.0653 0.816119 +204.0246 1.951413 +204.038 1.55429 +204.0557 0.442678 +205.0324 2.74382 +205.0451 4.217132 +206.0404 37.476584 +207.0481 5.977044 +207.061 2.041513 +208.0559 10.824599 +209.0639 0.721809 +210.0281 0.465494 +211.0443 0.390091 +212.0276 2.811886 +212.0417 2.486756 +212.0506 1.797126 +213.0386 1.658999 +214.0455 0.497086 +215.0423 0.630171 +218.0399 0.602959 +218.0599 0.769793 +219.048 5.331802 +220.0561 4.033099 +221.0512 1.477474 +221.0636 1.781812 +222.0465 1.950214 +222.0712 0.791586 +224.0309 7.56194 +225.0393 2.840976 +225.0494 0.505938 +226.0465 14.098079 +227.0534 0.447294 +228.0559 1.531711 +230.0405 1.47438 +232.0558 2.073799 +233.0514 0.766682 +233.0632 0.597234 +234.0589 0.453556 +237.0387 0.477808 +238.046 1.342722 +238.0667 0.489738 +239.0543 0.666251 +257.0293 0.58864 + +# SampleName = Doxycycline +# InChI = InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) +# InChIKey = SGKRLCUYIXIAHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04172799998514165 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1605 +# NumPeaks = 153 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110010011010101010001000010110001010010001100010100100111111110111110101111111111000000000000000000000000000 +50.0151 5.05643 +51.0229 4.072928 +52.0307 0.166685 +53.0022 3.225549 +53.0386 8.92537 +53.9974 0.154619 +54.0338 2.222511 +55.0179 8.507525 +55.0417 4.044712 +56.0495 2.674142 +57.0334 0.131901 +57.0573 0.306931 +58.0651 13.047 +61.0072 0.23835 +62.015 1.431348 +63.0229 7.853678 +65.0386 14.58615 +66.01 0.142187 +66.0463 0.310144 +67.0178 1.434273 +67.0416 1.541362 +67.0542 0.563421 +68.0255 0.455654 +68.0494 2.362134 +68.9971 12.710722 +69.0334 0.644234 +70.0651 3.166596 +71.0127 0.193164 +71.0731 0.146238 +72.0444 1.016509 +72.0808 0.219842 +74.0149 1.001892 +74.0599 0.19437 +75.0229 5.172523 +76.0307 1.66775 +77.0021 0.751376 +77.0385 8.051633 +78.0464 4.566795 +79.0177 1.955992 +79.0542 2.202176 +80.0494 1.413722 +81.0335 2.228389 +81.0573 0.525142 +82.0651 1.419944 +83.0126 0.226307 +83.0365 1.639422 +84.0807 0.224842 +86.0148 0.176327 +87.0229 1.006687 +88.0308 1.013657 +89.0386 11.333255 +90.0464 1.791642 +91.0542 30.911974 +92.0495 0.205535 +93.0573 0.238816 +94.0413 0.298845 +94.0653 0.915467 +95.0491 19.859134 +96.0443 0.227463 +98.0151 0.289752 +98.0601 1.664651 +99.0228 0.694466 +101.0385 1.510187 +102.0464 11.507317 +103.0542 9.558156 +104.062 0.610895 +105.0334 1.131092 +105.0447 15.53555 +107.0129 0.227782 +107.0491 1.844864 +113.0386 4.401234 +114.0464 3.434482 +115.0542 94.328861 +116.062 7.449189 +117.0699 2.266257 +118.0412 1.232092 +119.0492 1.682673 +121.0285 0.148782 +125.0386 1.547416 +126.0464 16.815789 +127.0542 19.365584 +128.062 40.692172 +129.0447 4.705676 +129.0699 2.784728 +130.0411 0.223908 +131.0492 7.778829 +132.057 3.420296 +134.06 0.158892 +137.0386 0.560349 +138.0464 1.258727 +139.0542 100 +140.0621 13.983468 +141.0699 12.263009 +142.0411 0.69951 +142.0778 0.242212 +143.0492 0.52738 +144.057 4.652922 +145.0648 7.609439 +149.0384 0.596406 +150.0465 11.144028 +151.0542 5.358332 +152.0621 65.005094 +153.0699 9.659832 +154.0778 0.514893 +155.0604 17.623594 +156.0571 0.642929 +157.0648 1.288673 +160.052 0.832618 +162.0466 0.55887 +163.0542 22.853943 +164.062 10.14843 +165.07 44.745377 +166.0777 1.010595 +167.0491 0.872066 +168.057 17.828874 +169.0648 20.908939 +173.0599 0.5128 +174.0465 1.385157 +175.0539 0.310892 +176.0621 17.96834 +177.0699 3.419754 +178.0777 5.317495 +179.049 0.874285 +179.0604 6.998115 +180.0569 0.597385 +181.0648 5.790396 +182.0727 0.155629 +184.0519 0.281365 +185.0596 0.294591 +187.0542 3.336657 +188.0618 1.068303 +189.0699 9.77154 +190.0651 0.233138 +190.0779 0.216631 +191.0726 0.208323 +191.0854 0.203675 +192.057 1.307174 +193.0648 1.425333 +194.0364 0.149321 +194.0726 0.545014 +195.044 0.183472 +195.0801 0.168386 +196.0519 2.491537 +197.0598 2.117864 +200.0622 1.678685 +201.0698 0.203906 +202.0781 0.958414 +203.0602 0.416406 +205.065 1.828429 +208.0512 0.158428 +218.0722 0.241479 +220.0514 0.132541 +221.0595 0.260405 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0921 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +50.0151 19.988436 +51.0229 63.999513 +52.0307 5.937409 +53.0022 10.700639 +53.0386 31.309856 +53.9973 2.130999 +55.0177 5.735264 +55.0541 3.223016 +56.0494 2.568327 +62.015 11.858299 +63.0228 53.708381 +65.0385 75.645234 +66.0463 2.20577 +67.0541 1.825825 +69.9922 2.966096 +75.0227 5.170562 +77.0384 30.07612 +78.0463 36.981216 +79.0541 7.865393 +81.0335 2.364443 +88.0305 2.430086 +89.0385 73.735508 +90.0462 1.777136 +91.0542 60.33004 +94.041 1.228085 +95.0491 83.650172 +97.0075 7.655858 +102.0462 6.022179 +103.0542 2.211857 +104.0494 100 +105.0446 61.033852 +114.0338 6.608182 +115.0541 40.650689 +117.0572 1.638461 +127.054 1.35937 +128.0619 5.667882 +132.0447 1.231562 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04891199995427087 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1024 +# NumPeaks = 16 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0036 0.352285 +63.9625 0.100721 +71.9915 5.477979 +72.9993 1.205912 +74.0072 100 +83.9914 2.710717 +99.9864 1.375495 +134.0614 1.611378 +146.0611 0.122218 +159.0569 0.417808 +164.0542 0.264723 +171.0599 0.441628 +173.0723 4.850485 +180.0493 0.111849 +189.0494 0.525849 +207.0601 21.393537 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046120000035898556 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1598 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +50.0151 3.127674 +51.0229 1.90788 +53.0022 1.755044 +53.0386 22.256863 +53.9975 0.460823 +54.0101 0.132428 +54.0338 0.437467 +55.0179 15.674193 +55.0543 3.010379 +56.0495 0.548033 +57.0699 2.115457 +63.0229 0.208248 +64.0307 0.180448 +65.0386 100 +66.0464 3.249682 +67.0542 4.025152 +67.9893 0.591607 +68.0131 1.314164 +68.0495 0.346796 +69.0336 0.463049 +69.0699 4.070459 +77.0386 46.773901 +78.0339 0.743955 +78.0464 1.925962 +79.0542 6.751254 +80.0495 0.928983 +81.0335 3.332666 +81.07 0.331979 +82.0652 0.688999 +83.0492 0.864148 +89.0386 0.832625 +90.034 0.130862 +90.0465 0.900338 +91.0417 0.718643 +91.0543 5.048612 +92.0495 75.805792 +93.0336 4.345192 +93.0574 17.83574 +94.0414 8.290294 +94.0652 37.094323 +95.0492 70.968473 +96.0445 0.80888 +96.0808 0.472771 +97.0647 0.175147 +103.0543 1.517666 +104.0495 18.290882 +105.0336 3.617037 +105.0448 51.748567 +105.0573 3.226866 +106.0288 2.957413 +106.0652 22.098576 +107.0492 0.601838 +109.0649 0.554396 +111.0441 1.654487 +115.0543 2.423881 +116.0495 1.35242 +116.0622 0.144636 +117.0574 4.839854 +117.0699 0.621675 +118.0651 10.684125 +119.0366 0.590911 +119.073 1.460967 +120.0444 5.359782 +120.0808 1.084411 +124.0756 0.392174 +128.0495 3.476294 +128.0621 0.849084 +129.0446 0.410974 +129.0698 0.480525 +130.0401 0.550615 +130.0652 9.023872 +131.0604 1.013798 +131.0729 0.790136 +132.0445 11.072882 +132.0809 1.692092 +133.0399 1.533 +133.0523 15.950064 +134.0477 1.023266 +134.06 1.15201 +139.054 0.62892 +140.0495 0.693457 +141.0697 0.149109 +142.0653 0.124848 +143.073 1.121245 +144.0444 0.593541 +144.081 2.162645 +145.0764 0.17807 +145.0885 0.501573 +146.0601 6.094253 +147.0678 0.106462 +150.0555 0.130809 +154.0651 0.368025 +155.0604 0.150854 +156.0442 0.146265 +156.0811 0.723813 +157.0648 0.115937 +158.06 0.608767 +159.068 0.364401 +160.076 0.19605 +160.112 0.812944 +162.0549 0.523878 +166.0652 3.375522 +167.0731 2.973051 +168.0809 1.410037 +169.0759 0.139558 +169.0887 0.371961 +172.0756 0.558988 +174.055 0.525349 +180.0808 1.106414 +181.0761 3.118449 +182.084 7.645114 +183.0676 0.152706 +183.0912 0.113433 +184.0754 0.125844 +190.0649 0.151784 +192.0683 0.153988 +194.0597 0.150734 +195.0914 0.226556 +205.076 0.195267 +206.084 1.143096 +207.0918 1.717592 +208.0993 0.141733 +211.0866 0.158821 +219.0915 0.202697 +221.1073 0.124898 +233.1075 0.207655 + +# SampleName = Fluometuron +# InChI = InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) +# InChIKey = RZILCCPWPBTYDO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028367999988176962 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0751 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000000000000000000000000010011000000110000001000000000000110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +154.0473 0.275695 +160.0379 2.530971 +166.011 0.628287 +186.0172 26.280233 +188.0325 0.200989 +191.062 0.128549 +211.0691 0.311178 +231.075 100 +232.0784 0.239485 + +# SampleName = Lacosamide +# InChI = InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) +# InChIKey = VPPJLAIAVCUEMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018435999976418316 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.139 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000010011111010100100000001111100101010000001010010000001100101010011001011111111111000000000000000000000000000 +59.0491 0.325188 +74.0599 26.243847 +91.0541 100 +108.0806 78.032112 +112.0391 4.529757 +116.0704 87.569294 +117.0696 0.269427 +120.0808 0.101421 +132.0807 0.57488 +144.0653 16.157934 +148.0755 0.26704 +160.0753 1.05081 +164.1068 2.47916 +177.102 11.279996 +206.1173 0.186767 +209.1282 9.13057 +219.1125 2.9031 +233.1282 0.404373 +251.1388 0.107661 + +# SampleName = Rifaximin +# InChI = InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) +# InChIKey = NZCRJKRKKOLAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01654800007599988 +# MSLevel = MS2 +# IonizedPrecursorMass = 784.3451 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010010001000000011000001000111110010100010011011111010001000010110001011111011100010001110111111110111010101111111111000000000000000000000000000 +55.0188 23.139667 +59.0138 100 +63.024 3.655211 +64.0067 42.46594 +65.0145 29.538961 +65.0395 5.403619 +65.9985 98.321662 +68.9983 3.724022 +71.0139 18.54144 +74.0038 5.853204 +79.0189 4.065984 +89.0145 5.499075 +90.0348 4.378155 +104.0504 18.095422 +105.0455 5.876701 +107.0616 4.92844 +108.0455 8.409942 +114.0349 21.151256 +115.0301 19.050396 +118.03 4.613122 +121.0658 5.3218 +128.0505 4.174866 +129.0462 6.033416 +139.0302 18.205563 +141.046 21.000206 +142.0298 6.385657 +144.0454 5.019909 +155.0377 6.544889 +155.0614 15.060567 +156.0454 4.691165 +156.0567 30.891072 +157.0403 4.986343 +168.0453 4.44319 +169.0406 20.930764 +170.0244 4.791865 +180.0329 5.000608 +180.0565 16.797018 +184.0403 6.991117 +191.0613 5.673832 +193.0405 7.314827 +196.0404 6.047891 +200.0352 6.94853 +205.0772 14.323777 +206.0476 4.397246 +207.0561 3.630036 +209.0356 7.08993 +216.0561 4.094935 +218.0722 3.845073 +219.0563 6.731185 +219.0805 3.83794 +230.0724 6.010968 +231.0805 5.207883 +232.0639 5.638377 +232.0877 7.076922 +233.0718 8.415187 +237.0302 4.792285 +244.088 5.822994 +246.0667 7.985743 +246.0795 5.317185 +247.0874 8.104485 +249.0667 7.308953 +258.0673 7.075034 +259.0753 7.144685 +259.088 3.731575 +260.0823 6.406426 +271.0751 4.920258 +272.0827 5.487746 +275.0831 4.512212 +285.0915 4.416337 +287.0699 8.253228 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04891199995427087 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1024 +# NumPeaks = 16 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +50.0036 0.712895 +56.9805 0.123224 +58.9962 0.219605 +63.9626 0.136387 +71.9915 12.907257 +72.9994 2.866525 +74.0072 100 +83.9914 2.163823 +99.9864 3.136138 +102.0349 0.101594 +116.0509 0.516173 +134.0613 1.149512 +159.0563 0.331471 +165.0664 0.221733 +173.072 0.527888 +207.0601 1.015952 + +# SampleName = Albendazole Sulfone +# InChI = InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = CLSJYOLYMZNKJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.049039999964861636 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0711 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000001010100111100110100000101011101010000100001001100011001100010101101111111111000111101111110101011111101011111111111000000000000000000000000000 +106.0171 0.156596 +133.0282 0.665333 +157.0275 2.544837 +158.0359 0.17647 +160.0152 0.262559 +161.0229 0.178931 +173.0229 0.186249 +189.054 0.26769 +220.99 3.84149 +221.9977 0.520904 +253.0157 0.197765 +264.0447 100 +296.071 19.692594 + +# SampleName = Terbinafine +# InChI = InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +# InChIKey = DOMXUEMWDBAQBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02419999998437561 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.206 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010100000000110000001000001110001000000100100000010010000000000001001001100111001011010111101000000000000000000000000000 +53.0386 0.227733 +55.0542 0.323671 +57.0699 0.287919 +67.0542 0.106346 +77.0385 0.588512 +79.0542 2.12061 +81.0699 0.10614 +91.0542 3.263218 +93.0699 9.628548 +95.0491 0.595622 +103.0542 0.30356 +105.0447 0.455324 +105.0699 2.527801 +106.0778 0.217023 +115.0541 0.283756 +119.0856 0.606767 +121.1011 0.274889 +133.0761 0.157106 +141.0698 100 +150.1276 0.36428 +165.0698 0.127372 +170.0964 1.104588 +179.0852 0.195154 +191.0855 0.100199 +193.1012 0.106755 +203.0857 0.171369 +205.1012 0.450108 +261.1638 0.112676 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.035 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +59.0138 24.956977 +65.0397 5.465851 +75.0241 0.315838 +93.0345 100 +94.0379 0.869889 +137.0243 0.877577 + +# SampleName = Clobazam +# InChI = InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 +# InChIKey = CXOXHMZGEKVPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03133600000637671 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0738 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001000110000101010011000100010101010011100011001110010100001111110000111100101000111011111111000000000000000000000000000 +259.0631 12.499042 +301.0735 100 + +# SampleName = 8-Hydroxy Mirtazapine +# InChI = InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 +# InChIKey = DAWYIZBOUQIVNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011771999993470672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1601 +# NumPeaks = 207 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000101010010110001000001110110101110011111000001011100111101101011011110111111000000000000000000000000000 +50.0151 1.936945 +51.0229 1.780555 +52.0181 0.326185 +52.0308 0.214732 +53.0385 20.600576 +54.0338 1.450934 +55.0178 4.568676 +55.0416 0.377927 +56.0494 5.75472 +57.0573 2.874098 +58.0651 14.078985 +63.0228 4.024149 +64.0182 0.341516 +64.0306 0.149145 +65.0385 7.290722 +66.0338 1.265816 +66.0462 0.22758 +67.0177 1.065031 +67.0416 1.063024 +67.0541 0.981058 +68.013 37.40265 +70.065 7.799189 +72.0807 22.697003 +75.0227 0.275396 +76.018 1.087002 +77.0384 2.823166 +78.0337 8.356543 +78.0463 1.562356 +79.0177 1.794033 +79.0415 1.789902 +79.0541 2.681001 +80.0494 19.398024 +81.0334 1.651493 +81.0447 0.916918 +82.0287 1.880526 +82.0524 1.870496 +82.065 0.190785 +83.0602 0.697421 +85.0759 0.387407 +89.0385 10.307348 +90.0337 0.929635 +90.0463 2.01703 +91.0542 19.445482 +92.0494 1.39314 +93.0081 0.25121 +93.0573 0.612675 +94.0286 1.682297 +94.0651 2.051536 +95.0365 0.344882 +95.049 4.126754 +95.0604 0.863178 +96.0443 3.649022 +101.0384 0.173389 +102.0462 1.201553 +103.0541 11.247369 +104.0494 1.973861 +104.0619 1.532936 +105.0446 6.189291 +105.0698 3.206683 +106.0286 1.382056 +106.0526 0.721453 +107.0365 0.381366 +108.0442 2.507912 +109.0395 0.308112 +109.0522 0.262758 +110.0236 0.355795 +110.0474 0.187708 +110.0599 0.356619 +112.0392 5.234819 +113.0385 0.680225 +114.0464 1.022461 +115.0541 47.628232 +116.0493 20.968425 +116.0619 2.01359 +117.0572 6.150243 +117.0697 1.878666 +118.065 1.197841 +119.0603 2.206879 +120.0443 0.366234 +121.0396 0.282755 +121.0759 0.211599 +122.0599 0.244089 +123.0554 0.197796 +126.0464 0.915114 +126.0549 3.017389 +127.0541 4.425679 +128.0494 1.90635 +128.0619 24.259052 +129.0571 2.636924 +129.0697 12.391157 +130.0651 18.598098 +131.0605 1.215572 +131.0728 2.874004 +132.0444 0.232515 +132.0806 1.337406 +133.0396 1.29748 +133.0521 0.174541 +134.0474 2.799977 +134.0599 0.855586 +135.055 1.577424 +138.0463 0.217447 +139.0541 44.024189 +140.0493 17.537578 +140.0617 5.888997 +141.0573 5.302072 +141.0697 12.254599 +142.0526 0.340096 +142.065 2.975 +143.0729 2.984669 +143.0851 0.249252 +144.0444 0.293382 +144.0806 5.843802 +145.0646 5.722526 +146.0599 1.937841 +147.0552 5.112159 +150.0466 0.339528 +151.049 1.886526 +151.0545 1.11178 +152.0619 10.115472 +153.0572 2.894961 +153.0697 2.877397 +154.065 38.508463 +155.0492 1.418391 +155.0602 13.884784 +155.0727 6.004697 +156.0807 7.456619 +157.0887 0.206972 +158.0961 0.319672 +159.0554 0.202475 +163.0542 0.671127 +164.0494 1.958959 +165.0573 2.653817 +165.0698 2.548424 +166.065 37.238363 +167.0728 30.21718 +168.0567 0.631435 +168.0681 9.854291 +168.0804 5.03227 +169.0647 3.332882 +169.0758 3.900874 +170.0602 1.593081 +170.0957 0.183563 +171.0549 0.15971 +176.062 0.337964 +177.0572 1.277658 +177.0698 0.325592 +178.0651 3.073913 +178.077 1.226612 +179.0602 2.780903 +179.0724 1.660403 +180.0553 0.35317 +180.0683 0.528258 +180.0805 4.969905 +181.0758 48.177959 +182.0599 9.897297 +182.0837 14.651412 +183.0677 14.996972 +183.0913 2.073624 +184.0632 3.459901 +184.0755 6.398577 +185.0709 0.226173 +189.0567 0.184722 +189.0696 0.216336 +190.0649 3.04183 +191.06 1.131022 +191.0722 1.09022 +192.068 8.041214 +192.0807 0.46849 +193.0759 8.161802 +194.0595 1.117907 +194.0837 8.05852 +195.0551 0.893817 +195.0677 14.96283 +195.0916 1.776125 +196.0631 1.897503 +196.0755 8.220651 +197.0712 0.9331 +197.0831 0.603783 +204.0805 1.269199 +205.0758 3.221984 +206.0593 0.20212 +206.0836 2.69311 +207.0681 1.199014 +207.0912 1.489556 +208.0631 4.447633 +208.0757 1.11246 +209.0708 34.727196 +210.0786 100 +211.0865 5.841595 +216.0807 0.208445 +217.0764 0.270068 +218.0835 1.351165 +219.0918 0.29454 +220.0755 0.642476 +221.0707 4.78704 +222.0784 2.077375 +223.0865 3.236613 +224.0942 0.222253 +225.1015 0.16812 +232.076 0.317521 +233.0707 0.213533 +234.0786 7.250651 +235.0863 3.994765 +237.1021 0.170847 +247.0865 0.243691 +249.1021 0.250857 +250.0975 0.364885 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031259999957455875 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0959 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 9.953363 +79.9574 53.576278 +80.9652 3.199827 +95.0138 0.389609 +106.0424 0.896403 +119.0503 5.605537 +133.0659 0.379313 +155.9888 2.618276 +158.976 0.314674 +170.0044 100 +183.0122 24.098419 +184.0198 0.144652 +197.0278 1.699927 +201.9942 2.323346 +211.0435 0.633995 +281.0854 0.150573 +299.0959 0.14089 + +# SampleName = Tetraconazole +# InChI = InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 +# InChIKey = LQDARGUHUSPFNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0062120000734466885 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.0288 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000101100100100110101100000001110111000000010011000101000101001011110011111000000000000000000000000000 +70.0399 1.656101 +158.9755 1.582303 +372.0287 100 + +# SampleName = Thiram +# InChI = InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 +# InChIKey = KUAZQDVKQLNFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008383999983152535 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.9956 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000010000000000000000000100000110000001000110100001000000000000100000100000000010100000000000000001100000110000001010110000000000000000000000000000000 +51.0229 0.102497 +53.0386 0.116894 +55.0542 0.122404 +56.0495 10.125313 +58.0651 0.342993 +59.9664 1.050589 +59.9902 0.288701 +60.9981 6.982247 +61.0106 1.766636 +63.9436 6.005463 +65.0385 0.125487 +71.9902 31.645388 +72.998 100 +74.0059 0.270695 +76.0215 9.173375 +76.9514 1.918208 +88.0215 41.055694 +95.0492 0.172975 + +# SampleName = PCP +# InChI = InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H +# InChIKey = IZUPBVBPLAPZRR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.027052000007188326 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.8397 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +262.8398 100 + +# SampleName = Triallate +# InChI = InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 +# InChIKey = MWBPRDONLNQCFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000041674386 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.0091 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000001000000000000000000000000010000000000000000000000000010100001000100100000000001000100110010100001000010000000000010001001000000110001111010110010000000000000000000000000000 +53.0022 1.405456 +53.9975 0.269392 +55.0542 0.519087 +57.0699 0.228131 +58.0651 8.142116 +59.9664 0.159775 +60.9839 0.184842 +67.0541 0.164059 +69.0698 1.593855 +72.9838 0.208066 +78.9403 1.621906 +80.0494 0.155338 +80.9561 0.563622 +82.9449 93.865576 +86.06 1.833338 +86.0963 0.330473 +88.0755 0.151062 +91.0542 1.291624 +96.9606 6.095924 +104.956 2.235724 +106.9449 0.3615 +118.0321 1.120115 +140.9327 4.702921 +142.9217 100 +160.0791 0.420301 + +# SampleName = Oxolinic acid +# InChI = InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) +# InChIKey = KYGZCKSPAKDVKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015480000001844019 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.071 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000001000010000001000000000000001001100000010100010000001111110001000100111000001111001100000001111110011110101011111111111111000000000000000000000000000 +244.0605 41.632941 +262.0709 100 + +# SampleName = PCP +# InChI = InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H +# InChIKey = IZUPBVBPLAPZRR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.027052000007188326 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.8397 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +215.8711 100 + +# SampleName = 8-Hydroxy Mirtazapine +# InChI = InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 +# InChIKey = DAWYIZBOUQIVNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011771999993470672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1601 +# NumPeaks = 162 +# MolecularFingerPrint = 000000000000000000100000000000000000010000000000000000000000000010000000001010100000110000101010010110001000001110110101110011111000001011100111101101011011110111111000000000000000000000000000 +50.0151 21.148433 +51.0229 25.639063 +52.0181 3.447314 +52.0308 2.471033 +53.0022 6.373448 +53.0385 35.80087 +53.9974 2.142771 +54.0338 5.336171 +55.0178 6.185666 +55.0416 0.322108 +56.0494 12.359856 +57.0573 2.674799 +58.0651 4.980512 +61.0072 1.613009 +62.015 6.937632 +63.0228 42.043487 +64.0181 4.566363 +64.0307 1.54649 +65.0385 40.325748 +66.0338 1.683213 +66.0463 1.54226 +67.0177 1.664451 +67.0416 2.049563 +67.0541 0.336676 +68.013 41.779155 +70.065 1.770791 +72.0806 3.118639 +74.015 5.676847 +75.0228 14.457119 +76.018 6.469225 +76.0306 6.145973 +77.0384 19.414943 +78.0337 7.513348 +78.0463 14.207803 +79.0178 1.979914 +79.0415 3.472521 +79.0541 1.32638 +80.0493 13.352544 +81.0335 2.737447 +81.0447 1.271594 +82.0286 0.355633 +83.0604 0.314719 +86.015 1.617367 +87.0228 6.809349 +88.018 1.779566 +88.0306 5.181979 +89.0385 73.018444 +90.0337 2.993563 +90.0463 7.283382 +91.0541 28.758089 +92.0494 2.337841 +93.0573 0.552283 +94.0287 1.542746 +94.0411 0.42255 +94.0649 0.303135 +95.049 41.337837 +96.0443 3.054714 +98.0149 1.304146 +99.0228 3.1124 +101.0385 3.693385 +102.0463 28.053741 +103.0415 1.454348 +103.0541 25.210257 +104.0494 3.183835 +104.0619 0.594415 +105.0446 29.688875 +106.0522 0.312962 +108.0445 0.42928 +112.0392 2.160263 +113.0384 28.866821 +114.0337 5.102803 +114.0463 7.908469 +115.0541 97.06453 +116.0494 7.501306 +116.0619 1.746229 +117.0572 6.708652 +117.0699 1.457596 +118.0413 1.354412 +119.0491 4.198187 +119.0603 1.279251 +125.0384 6.380298 +126.0463 35.730191 +127.0415 2.733713 +127.0541 40.375139 +128.0493 12.45246 +128.0619 43.947533 +129.0446 12.815056 +129.0571 5.463344 +129.0697 1.311915 +130.065 11.743199 +131.049 0.509065 +132.0444 0.502098 +132.0569 2.932019 +134.0475 0.474657 +135.0551 0.43464 +137.0385 4.433227 +138.0462 4.307996 +139.0541 100 +140.0493 42.896381 +140.0616 8.490434 +141.0572 4.110225 +141.0697 4.2235 +142.0525 1.498816 +142.065 1.446348 +143.0491 1.364062 +143.0729 0.606332 +144.0806 0.596407 +145.0646 25.844137 +146.0598 6.787448 +147.0552 0.563098 +149.038 0.633771 +150.0463 13.243358 +151.0415 1.865474 +151.054 5.658084 +152.0495 3.984339 +152.0619 22.45238 +153.0572 18.718003 +154.065 44.677706 +155.0602 59.89358 +156.0803 0.335384 +157.0521 0.490433 +163.054 6.777173 +164.0493 23.117261 +165.0452 0.476416 +165.057 3.979581 +165.0696 1.884097 +166.065 17.91002 +167.0729 10.461025 +168.0569 0.801503 +168.0681 0.804981 +169.0646 14.014836 +170.0598 8.350018 +176.0616 2.389827 +177.0571 5.336999 +178.0649 6.15193 +179.0602 16.643964 +180.0443 0.53679 +180.0557 2.895386 +180.0675 2.233049 +180.0808 0.637498 +181.0758 13.187277 +182.0599 7.352015 +182.0839 0.423841 +183.0678 2.593027 +184.0625 0.359336 +184.0754 0.424383 +188.0495 1.672572 +190.0645 3.209122 +191.0599 3.897959 +191.0727 0.509191 +192.068 7.160996 +193.0759 3.195611 +194.0601 1.407469 +195.0552 0.496579 +195.0675 0.569761 +196.0756 0.542084 +205.076 4.472137 +206.0605 0.491145 +207.0551 1.254816 +208.063 8.381739 +209.0707 4.594578 +221.0706 1.297057 + +# SampleName = Flunixine +# InChI = InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) +# InChIKey = NOOCSNJCXJYGPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.013748000014857098 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.07 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000010000000000010000000000010000000000000000000110000000110000100000000111011000010111010100101100101100101111111111000000000000000000000000000 +50.0035 0.103462 +62.9887 0.106815 +64.0192 0.125558 +66.0349 0.509934 +68.9958 2.44891 +76.0193 0.544111 +91.0302 0.611793 +93.0457 0.552112 +114.0349 7.697435 +115.0301 0.192639 +127.0364 0.106813 +134.0411 4.469858 +140.0508 0.733251 +141.0459 1.241823 +142.0534 0.159326 +154.0475 0.136423 +155.0378 0.612 +163.0429 0.105359 +164.0506 10.655529 +165.0457 5.138058 +166.0536 3.768124 +169.0406 0.441522 +174.0349 0.896392 +178.0535 0.33372 +180.033 0.344718 +180.069 0.170331 +181.0775 0.100505 +182.0484 0.388922 +184.0567 12.567216 +185.0521 0.312401 +189.046 5.73065 +190.0537 20.291385 +191.0616 100 +193.0406 1.98919 +194.041 5.154343 +194.0483 0.370226 +195.0366 0.661945 +196.0442 0.905979 +200.039 1.106545 +204.063 1.663804 +206.0486 0.170678 +208.0279 0.582446 +209.0521 97.907132 +210.0599 2.337956 +211.0677 25.495252 +214.0471 0.768443 +215.0428 0.130529 +216.0504 3.835623 +222.0442 0.14478 +222.0738 0.699141 +224.0693 10.937966 +225.0469 1.778934 +228.0342 1.495672 +229.0582 4.982465 +230.066 2.604831 +231.0738 10.0372 +234.0536 5.388476 +235.0491 2.352394 +249.0645 6.701046 +251.0801 4.128177 +255.0584 0.158766 + +# SampleName = 3,4-Methylenedioxy-N-ethylamphetamine (MDEA) +# InChI = InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 +# InChIKey = PVXVWWANJIWJOO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.1332 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000110000000000001000110011001101111110001011000001000000011000001000111111011111111111000000000000000000000000000 +72.0807 7.858748 +77.0383 0.139284 +105.0697 0.815418 +133.0647 2.246488 +135.0439 2.620946 +163.0751 100 +208.1331 41.5983 + +# SampleName = Profoxydim +# InChI = InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3 +# InChIKey = NZYQPWCHQXECMD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01881600002207051 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.1668 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000001000000000001000000001000010000000000010001001011000100001000011111100100111001110010101111100100010101111001010111010011111111111111111111111000000000000000000000000000 +65.9983 0.288411 +67.0515 0.283945 +69.0345 0.277868 +101.0429 0.641805 +126.0922 0.123325 +126.9955 61.800226 +134.0246 1.918643 +167.0531 0.24398 +169.0692 2.792855 +176.0717 0.189149 +177.0793 0.191659 +178.0873 0.275813 +194.0821 0.156887 +211.0797 1.278957 +236.075 100 +237.0702 0.131465 +238.127 0.693823 +252.1059 0.442449 +278.1218 3.06538 +280.1376 66.694135 +294.1529 0.847103 +306.1532 0.983133 +336.1638 2.473101 +464.1665 43.007779 + +# SampleName = Tetraconazole +# InChI = InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 +# InChIKey = LQDARGUHUSPFNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0062120000734466885 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.0288 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000101100100100110101100000001110111000000010011000101000101001011110011111000000000000000000000000000 +51.0041 0.555829 +59.0292 0.175371 +62.015 0.118473 +63.0228 0.429357 +65.0386 0.252776 +70.0399 42.596781 +72.9839 1.261869 +74.9996 0.12056 +87.0229 0.111422 +88.0307 0.19274 +89.0386 7.108615 +93.0335 0.167365 +96.9839 0.574614 +98.9996 7.092503 +108.9607 0.104149 +114.0464 0.224218 +115.0542 13.867794 +122.9996 31.193824 +124.0075 9.762187 +125.0152 0.370979 +132.057 0.122833 +132.9606 3.965486 +133.0448 0.318322 +134.0523 0.220013 +140.9902 0.133888 +141.998 0.123802 +149.0153 3.669316 +150.0231 1.535118 +155.9967 0.199685 +158.9763 100 +176.9669 1.921992 +182.9761 0.12222 + +# SampleName = Thiram +# InChI = InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 +# InChIKey = KUAZQDVKQLNFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008383999983152535 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.9956 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000010000000000000000000100000110000001000110100001000000000000100000100000000010100000000000000001100000110000001010110000000000000000000000000000000 +56.0495 1.751456 +57.0698 0.139839 +58.0651 0.372514 +61.0106 0.501558 +71.9903 0.3759 +72.998 4.109199 +76.0215 6.950147 +76.9514 1.141066 +81.0698 0.249671 +88.0215 100 +119.9936 42.089015 +151.9657 0.161277 + +# SampleName = Dimoxystrobin +# InChI = InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) +# InChIKey = WXUZAHCNPWONDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1703 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001100000000010011110100001000001110110001010010111100000000001001111110111111111111111111000000000000000000000000000 +58.0287 73.904274 +63.0228 0.664264 +65.0385 0.730954 +79.0542 0.311135 +89.0385 25.574915 +90.0338 0.625778 +90.0464 0.740787 +91.0542 1.851997 +104.0494 0.225447 +105.0698 0.253947 +107.049 0.333049 +115.0416 0.238972 +116.0494 100 +117.0572 6.429977 +118.065 1.067959 +119.0366 0.327786 +121.0648 0.526806 +134.06 4.680826 +135.0804 0.41618 +144.0443 0.209957 +145.076 0.985399 +146.0598 0.212351 +148.0756 0.451669 +161.0469 0.231033 +165.0698 0.452201 +167.0729 0.170504 +178.0776 1.399149 +179.0855 0.498811 +180.0807 2.946019 +182.0966 0.154416 +193.0886 0.482016 +193.1009 0.380545 +194.0964 1.683176 +195.1043 0.598105 +204.0803 0.302428 +206.0962 0.21299 +208.0755 0.291546 +220.0756 0.338167 +220.1121 0.186489 +221.0959 0.269758 +222.091 0.53059 +222.103 0.139594 +223.0991 1.726937 +236.1065 0.195089 +249.0905 0.159688 + +# SampleName = Chlortetracycline +# InChI = InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31) +# InChIKey = DHPRQBPJLMKORJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017375999959767796 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.107 +# NumPeaks = 323 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000111011111010101010101011010110011010010001100010110100111111110111110111111111111000000000000000000000000000 +57.0346 0.232362 +59.0138 3.586717 +63.0241 1.832975 +65.0033 0.635121 +65.0397 1.560399 +65.9985 2.24255 +67.0188 0.172 +68.9983 2.286361 +71.0137 0.24454 +79.0553 0.716173 +81.0345 0.787409 +83.0138 0.575127 +83.0503 0.626392 +84.009 6.479471 +86.0248 0.775217 +87.0087 1.191418 +90.0347 0.167072 +91.019 0.862473 +93.0345 2.500136 +95.0137 1.859829 +95.0503 0.304181 +96.009 0.80294 +96.9931 2.085117 +97.0294 0.621436 +99.0087 0.962505 +100.0767 0.67319 +102.0561 0.353056 +103.0553 0.323052 +104.0269 0.198882 +105.0346 1.884755 +107.0139 0.852114 +107.0502 3.335321 +108.0216 2.130707 +109.0295 5.415157 +111.0088 1.183 +111.0452 4.307465 +117.0346 4.023431 +118.0298 0.575724 +119.0139 2.265671 +119.0503 1.283073 +120.0217 0.687377 +120.0454 0.155844 +121.0297 1.772885 +121.0658 3.318174 +122.001 0.251898 +122.0376 0.245313 +123.0088 0.607914 +123.0451 3.199244 +124.004 0.813706 +124.0166 0.345033 +124.0767 0.736864 +124.9798 0.256093 +124.988 0.287156 +125.0242 0.300706 +125.072 2.843296 +125.9878 1.217458 +126.0196 0.571651 +126.056 5.36415 +126.9956 30.684616 +131.0139 1.124975 +131.0502 1.179769 +132.0215 0.908131 +133.0295 5.110161 +134.0247 2.692067 +134.0373 0.227053 +135.0088 11.945879 +135.0451 5.617487 +136.0164 1.390327 +136.0403 2.626343 +137.0243 1.901889 +137.0606 0.794374 +137.9957 0.242299 +138.0321 0.272426 +139.0149 4.379176 +139.0401 0.230583 +140.0034 0.356451 +141.9827 1.938274 +142.0147 0.676991 +142.9985 2.342228 +143.0503 0.189446 +145.0295 2.521805 +146.0372 1.134302 +147.0452 5.531208 +148.0167 0.59074 +148.0769 0.1854 +149.0244 3.596831 +149.0608 7.612918 +149.996 0.275806 +150.0194 1.231278 +150.9955 3.01626 +151.0401 0.792609 +152.0354 1.83607 +152.0715 0.180513 +153.0113 3.570615 +153.0176 0.245327 +153.0557 0.577014 +154.0385 0.607358 +154.9907 0.868949 +157.0294 0.269819 +158.0373 0.282825 +159.045 0.310494 +160.0166 3.766076 +161.0244 6.122749 +162.0197 8.318868 +163.0038 11.756121 +163.0401 2.226788 +164.0116 1.027699 +164.0353 1.238067 +164.0715 0.221813 +165.0112 0.286437 +165.043 1.193495 +165.056 0.190478 +165.067 0.727808 +166.0873 1.064776 +166.9905 0.91792 +167.0223 0.142187 +168.0669 0.180106 +169.0062 100 +170.0374 0.163312 +170.9855 3.884761 +171.0452 0.949417 +172.0164 0.150074 +172.0528 0.792174 +173.0244 1.166763 +174.0322 0.584142 +175.0038 0.548286 +175.0326 0.272222 +175.04 3.431225 +177.0112 0.749938 +177.0308 0.31921 +178.9905 5.551424 +179.9983 1.82939 +180.0301 2.863918 +181.0062 0.997885 +181.0142 0.248504 +181.0503 0.255292 +182.0142 1.019689 +182.0369 0.138195 +183.0453 0.264755 +185.0607 0.825654 +186.0325 0.178001 +187.04 1.165582 +188.048 0.331836 +189.0193 0.788359 +189.0556 0.332637 +190.0272 0.315531 +191.0267 0.858468 +191.0351 1.003913 +191.9983 0.620608 +192.1026 0.217536 +193.0062 2.895864 +193.0505 1.10613 +193.0657 0.192406 +194.0139 0.3112 +194.9854 90.199001 +195.9932 1.400876 +196.0532 0.706289 +197.001 9.935189 +197.0608 0.875344 +198.0325 1.237184 +199.0395 0.461451 +199.0764 3.392872 +201.0197 0.653002 +203.027 1.901278 +205.0064 1.544529 +206.0139 11.245984 +207.0217 17.245772 +207.9932 4.104985 +208.0526 0.267267 +209.0609 2.867109 +209.0932 0.937728 +211.04 1.208076 +211.0766 0.584712 +212.048 2.541192 +213.0557 0.185292 +214.0269 0.619943 +215.026 0.37334 +215.0356 0.525939 +217.0059 0.585825 +217.0424 4.759575 +219.0218 4.342818 +220.0296 9.436701 +221.001 4.27036 +221.0375 6.491215 +221.0608 0.849738 +222.0086 0.694098 +222.0322 0.317771 +223.0168 0.983127 +223.0406 0.239856 +223.0764 0.36184 +224.0478 1.196387 +225.0556 0.848001 +226.0275 1.193291 +227.0714 1.007714 +229.0056 1.956833 +229.0419 0.336941 +230.0134 1.252403 +231.0216 3.965107 +231.993 0.285649 +233.0015 0.662709 +233.0376 1.407936 +233.0602 0.281848 +235.0169 3.466144 +235.0401 1.705858 +235.0528 11.136558 +235.988 0.745118 +236.0479 0.866573 +237.0323 0.689712 +237.0557 1.313783 +238.0038 3.447463 +238.0271 1.141959 +239.0716 0.256229 +240.0429 2.15361 +243.0215 4.691937 +244.0294 0.365058 +245.0012 0.754309 +245.0374 13.772201 +246.0084 0.310399 +247.0167 6.744498 +247.0395 0.700492 +247.0531 0.606516 +248.0245 18.898993 +248.0478 1.236492 +248.9967 0.29465 +249.0323 0.890386 +249.0559 0.832727 +250.0041 0.586219 +250.0271 0.715779 +251.0116 0.571977 +251.0348 0.836216 +252.0426 1.231577 +253.0049 0.308444 +253.016 0.198298 +254.0221 1.765119 +255.0206 0.684282 +257.0374 5.331471 +258.0183 2.389637 +259.0168 1.923272 +259.0527 0.633886 +259.9884 0.319685 +260.0246 1.504247 +260.9957 0.254152 +261.0322 4.276864 +263.0479 10.434342 +263.983 0.915476 +264.0199 0.273118 +264.0425 1.22878 +265.0273 2.201535 +265.0507 0.595899 +266.0219 0.889979 +267.0218 0.682042 +267.0659 0.242462 +268.0376 0.882403 +270.009 0.299063 +271.0167 15.532962 +273.0323 4.608252 +273.0559 0.265094 +274.0035 1.765174 +275.0115 0.322469 +275.0351 0.204978 +275.0483 0.902714 +276.043 1.152996 +276.9909 0.246644 +277.0506 0.226171 +277.9982 0.231954 +278.022 1.559313 +279.0433 0.275508 +281.0371 0.658201 +283.0166 2.806734 +284.033 0.28254 +284.9964 0.58554 +285.0324 6.503176 +286.0038 0.964704 +286.0411 0.202643 +287.0113 3.194492 +288.0192 0.827731 +289.0273 8.029526 +291.0426 0.240969 +292.0142 0.323229 +292.0381 0.608145 +292.1114 0.207951 +293.046 0.808289 +296.0329 2.290176 +297.0321 0.674819 +299.0117 0.682598 +299.0478 0.877394 +300.027 2.103269 +300.0436 1.018548 +301.0271 3.550861 +301.9984 0.969225 +302.0355 0.49994 +307.0378 1.702287 +308.9951 0.239353 +309.032 0.24849 +310.0035 0.214536 +311.011 1.338886 +312.0202 0.898655 +313.0269 0.216491 +313.9987 0.357238 +319.0383 0.366592 +320.0319 0.784503 +322.0113 0.73051 +324.0271 0.303136 +325.0274 0.721101 +327.0064 0.604004 +327.0426 0.160365 +328.023 3.343983 +328.0746 1.314326 +329.0218 1.714574 +329.993 0.198244 +330.0909 0.204285 +331.0363 0.166407 +338.001 0.16881 +338.0432 0.695387 +341.9929 0.239788 +347.0327 0.259976 +351.0062 0.177092 +352.0213 1.032396 +354.0538 0.333954 +356.0697 0.231208 +357.989 0.230651 +368.0167 0.258673 +370.0335 1.290092 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03259599998273188 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.1343 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +270.087 0.310562 +284.1389 0.195681 +294.1231 0.286808 +312.1341 100 + +# SampleName = Doxepine +# InChI = InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- +# InChIKey = ODQWQRRAPPTVAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1696 +# NumPeaks = 106 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110001000101110110100010010000000000011000001101111011011110111111000000000000000000000000000 +50.0151 12.58018 +51.023 11.683561 +52.0308 0.137981 +53.0022 1.552202 +53.0386 17.449512 +53.9974 0.136609 +54.0339 0.257831 +55.0179 3.560496 +56.0495 2.119107 +57.0573 0.130515 +58.0651 13.442717 +61.0072 0.204784 +62.0151 1.386046 +63.0229 9.841735 +65.0386 42.158812 +67.0416 0.282601 +67.0542 0.22147 +67.9894 0.203647 +68.0495 2.370196 +69.0573 0.598486 +70.0651 4.034528 +72.0807 0.191726 +74.0151 0.278708 +75.0228 1.845485 +76.0307 0.549475 +77.0385 34.599159 +78.0464 3.731899 +79.0542 8.71474 +81.0335 2.267288 +82.0651 0.228285 +84.0808 3.086538 +86.0152 0.270366 +87.0229 0.696988 +88.0307 0.466961 +89.0386 19.738947 +90.0464 0.539888 +91.0542 44.983814 +94.0413 0.885503 +95.0492 47.000309 +101.0386 0.127605 +102.0464 7.249709 +103.0542 3.16772 +105.0448 35.698175 +107.0491 2.382274 +113.0385 1.341782 +114.0464 0.633883 +115.0543 97.373429 +116.0622 1.022278 +117.0699 0.765077 +125.0387 0.482975 +126.0464 4.362602 +127.0542 3.71043 +128.0621 29.763667 +129.0448 0.85779 +129.0701 0.600908 +131.0492 0.655908 +132.0571 0.270008 +138.0465 0.27557 +139.0542 17.792527 +140.0619 0.930138 +141.0699 7.956014 +145.0649 1.415499 +150.0465 5.985866 +151.0543 6.005036 +152.0621 45.191888 +153.0699 0.619225 +155.0604 4.056882 +162.0466 0.222278 +163.0542 11.162771 +164.0621 18.78799 +165.07 100 +166.0777 0.243316 +168.057 7.322799 +169.0648 12.233493 +174.0464 0.99106 +175.0542 1.058071 +176.0621 26.06607 +177.07 9.469313 +178.0778 17.332361 +179.0603 4.823721 +181.0644 0.12663 +187.0542 2.264557 +188.062 2.420097 +189.0699 69.53462 +190.0777 8.904948 +191.0855 4.267227 +192.0571 1.204731 +193.0649 1.62618 +196.052 1.844783 +198.047 0.159422 +199.0543 0.761439 +200.0621 32.178042 +201.0699 7.497986 +202.0777 14.674062 +203.0603 0.927418 +203.0856 0.559788 +205.0649 2.761183 +211.0548 0.139005 +213.0699 10.587031 +214.0778 1.591408 +215.0857 6.839703 +217.0653 0.402726 +218.0726 3.700602 +219.0808 2.258893 +229.076 0.446543 +231.0802 0.173372 + +# SampleName = Letrozole +# InChI = InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H +# InChIKey = HPJKCIUCZWXJDR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03064800000629475 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0942 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000010000000001010110010000000000101000000000000000100000001110110000000000010000101100101000001010011101000000000000000000000000000 +50.0036 24.519004 +64.0193 14.778459 +66.0098 100 +68.0255 33.675574 +74.0038 3.420163 +88.0192 2.556572 +89.0145 2.058885 +90.035 6.072016 +102.0349 1.856592 +113.0273 3.004758 +114.0349 2.232048 +115.0301 6.930965 +139.0303 10.878854 +141.0454 2.242508 +238.0412 2.854555 + +# SampleName = Fenamiphos-sulfone +# InChI = InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) +# InChIKey = LVNYJXIBJFXIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006434000056287914 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1029 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100101000110000001000000101001100000001000100100111001000010101100100000101011011010111111011111111111000000000000000000000000000 +53.0021 0.122116 +55.0179 0.241792 +58.0652 0.594932 +65.0386 1.470679 +67.0542 0.517372 +77.0385 0.214218 +78.0463 0.168537 +78.9848 6.512614 +79.0542 1.220142 +79.9895 0.134477 +80.0621 0.607731 +81.0699 0.168914 +90.0464 0.259759 +91.0542 9.675246 +92.062 0.164071 +93.0335 0.472193 +94.0413 0.327428 +95.0491 0.610148 +98.0002 3.532867 +103.0542 0.190094 +105.0335 0.179654 +105.0448 0.173074 +105.07 0.887972 +106.0413 0.175449 +106.0652 0.745269 +107.0492 3.74799 +107.073 2.183009 +108.057 79.243471 +109.0648 28.950397 +111.0263 1.899535 +112.0158 2.948462 +117.0699 0.840331 +118.0778 0.420269 +119.0605 4.503084 +120.0571 0.172948 +121.0108 0.371774 +121.0648 1.474064 +122.0362 0.5673 +123.0264 0.326333 +123.0441 1.739008 +123.0805 0.575422 +124.0521 0.304318 +127.0307 0.197971 +134.0966 0.270541 +135.0805 0.700759 +136.0885 0.174616 +137.0056 0.178593 +139.0213 17.731008 +151.0215 0.570838 +152.0261 0.195537 +153.0101 1.586288 +155.0162 0.178587 +155.0258 0.15172 +157.0412 0.150377 +169.0282 0.452092 +170.0128 1.313603 +170.0366 7.848444 +171.0206 2.742445 +173.0365 0.342273 +175.0154 0.555289 +184.9999 0.601254 +185.0265 0.477616 +185.0363 0.42555 +186.0079 0.992166 +186.0318 0.29342 +187.0159 0.480063 +187.0398 6.374938 +188.0472 100 +188.9769 0.965759 +189.0306 0.241034 +190.9925 0.189788 +196.0524 0.211659 +197.0371 2.300766 +200.9768 0.267738 +201.0311 0.424085 +202.0628 1.826123 +203.0468 0.181541 +214.0629 3.018692 +218.9877 7.095036 +230.9877 0.17208 +248.014 0.243398 +248.9982 2.513081 +266.0248 4.916196 +267.0088 5.18373 +285.0192 0.212095 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.035 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +59.0138 26.126372 +65.0397 2.00339 +93.0345 100 +137.0243 4.522125 + +# SampleName = Chlorthal-dimethyl +# InChI = InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 +# InChIKey = NPOJQCVWMSKXDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0046079999833636975 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.9093 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000100010000100000000001001000000010100010001010011000100101101111000000000000000000000000000 +80.9736 0.149736 +98.9843 46.812647 +240.8779 1.172251 +271.8956 0.434663 +286.9196 1.700673 +298.8833 13.589335 +330.9097 100 + +# SampleName = Albendazole Sulfone +# InChI = InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = CLSJYOLYMZNKJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.049039999964861636 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.0711 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000001010100111100110100000101011101010000100001001100011001100010101101111111111000111101111110101011111101011111111111000000000000000000000000000 +65.0145 0.817465 +65.9985 0.740197 +68.0016 0.276775 +89.0145 0.206667 +90.0223 0.649261 +92.0254 1.085666 +93.0094 0.202715 +95.025 1.721587 +102.0223 0.176193 +105.0332 0.329389 +106.0172 6.925884 +120.0091 0.527286 +132.0203 0.440717 +133.0282 19.773825 +134.012 0.240864 +134.036 0.210525 +136.0151 0.452745 +145.0282 0.805591 +149.023 3.132032 +157.0281 42.634031 +158.036 4.691535 +160.0153 8.390255 +161.023 1.385848 +162.031 0.289387 +173.023 4.72515 +188.0101 0.243093 +189.0181 0.584279 +189.0543 2.2858 +192.0419 0.32755 +205.0493 0.16378 +206.0031 0.125086 +220.9901 25.945694 +221.9979 3.807344 +264.0449 100 +296.0707 0.923336 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0375239999925725 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0366 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +50.0036 0.126282 +55.019 0.136981 +60.9755 0.38455 +63.9625 100 +65.9986 2.854122 +67.019 0.160059 +73.0085 0.405017 +74.0038 0.154448 +78.986 3.859923 +90.035 0.233706 +93.0147 0.106422 +97.0084 0.259136 +99.0242 0.104298 +108.0456 0.115439 +117.0148 0.138242 +121.0097 0.154866 +122.0036 0.227324 +148.0196 0.264262 +162.0164 0.10967 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03101599997989979 +# MSLevel = MS2 +# IonizedPrecursorMass = 530.1911 +# NumPeaks = 286 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +50.0151 2.898989 +51.0229 3.303471 +52.0182 0.890043 +52.0308 0.427372 +53.0022 0.472084 +53.0134 0.652424 +53.0386 4.979635 +54.0339 1.39502 +54.0463 0.127239 +55.0178 0.255578 +55.0416 0.188198 +56.0495 2.395286 +57.0134 0.24109 +62.0151 1.164527 +63.0229 6.203405 +64.0181 0.463992 +64.0307 0.680889 +65.026 0.827101 +65.0386 8.711208 +66.0464 0.782816 +67.0416 0.525926 +68.0494 0.145284 +68.9945 0.181441 +74.015 0.569176 +75.004 0.263925 +75.0229 4.173914 +76.018 1.268912 +76.0307 1.061147 +77.0385 6.895488 +78.0338 10.662921 +78.0464 0.845121 +79.0416 4.503936 +79.0542 3.948091 +80.0367 0.120815 +80.0494 1.694666 +81.0134 0.209467 +81.0335 0.946373 +81.0447 1.369106 +82.0525 0.261371 +83.0291 0.651266 +83.0603 1.081742 +88.0181 1.194272 +88.0306 1.534869 +89.0385 19.8144 +90.0338 3.248509 +90.0464 2.554716 +91.0416 3.786867 +91.0542 7.450164 +92.0368 0.467685 +92.0495 4.956795 +93.0574 0.236368 +95.0491 16.566948 +96.0443 15.810729 +97.0397 0.154538 +98.0151 0.117294 +99.0041 0.140303 +100.0181 0.19915 +101.0196 0.256028 +101.0386 0.592691 +102.0338 5.37926 +102.0464 4.023429 +103.029 0.716227 +103.0416 4.051826 +103.0542 2.70407 +104.0494 44.045676 +105.0447 14.672802 +106.0528 0.7897 +106.0651 4.131877 +107.0291 1.088813 +107.0729 0.192501 +108.0245 0.110107 +108.0443 0.111362 +109.0323 0.117329 +110.0599 0.86808 +111.0314 1.156035 +113.0197 0.223506 +113.0387 0.46531 +114.0338 5.528011 +115.0416 9.465587 +115.0542 1.153284 +116.0369 4.137809 +116.0494 8.593571 +117.0447 1.258717 +117.0572 5.906055 +118.0525 2.391296 +118.065 2.800419 +119.0488 0.458122 +119.0603 1.045639 +120.037 0.66519 +120.0444 3.607781 +121.0323 0.104474 +121.0396 1.689215 +121.0447 0.514421 +122.04 0.199703 +123.0352 0.430968 +124.0182 0.501441 +125.0197 2.069837 +125.0389 0.109483 +126.0276 1.959598 +126.0342 0.150259 +127.0353 1.11688 +127.0416 0.641764 +127.0539 0.124965 +128.0494 6.382855 +129.0447 20.117902 +129.0571 1.618204 +130.04 9.760201 +130.0525 2.912339 +130.0651 2.42053 +131.0603 20.718571 +132.0182 0.906863 +132.0444 0.265588 +132.0681 0.669746 +133.026 0.505229 +133.0522 0.81345 +134.0399 0.700859 +134.0475 3.081487 +134.06 1.635612 +135.0552 0.509692 +139.0228 2.053028 +139.0353 0.780256 +139.0541 1.095368 +140.0306 3.090923 +140.0493 3.148085 +141.0258 1.069434 +141.0451 0.820325 +141.0572 0.595724 +142.0525 8.860633 +143.0103 0.211716 +143.0478 2.876905 +143.0603 3.666641 +144.0445 0.159115 +144.0557 0.999639 +144.0681 1.94494 +145.0259 3.849937 +145.0639 0.243295 +145.076 3.148662 +146.0345 0.130944 +146.0402 0.564815 +146.06 2.565956 +147.0552 8.835863 +148.0305 0.20345 +148.0556 1.153095 +149.0713 0.16516 +150.0465 0.178139 +151.0353 5.180363 +152.0306 1.402849 +152.0498 0.235498 +152.062 0.71676 +153.0386 4.712856 +153.0447 0.747735 +154.04 0.590435 +154.0525 0.641429 +154.0651 0.890433 +155.0603 10.611255 +156.0556 19.065532 +156.0681 1.460609 +157.0261 0.117025 +157.0522 0.229644 +157.0636 0.809079 +157.0761 0.632191 +158.04 1.482192 +158.0713 0.655476 +159.0289 0.162053 +159.0551 0.781085 +160.0368 0.849647 +161.0207 0.578438 +162.0422 1.068347 +163.0543 0.559811 +164.0494 3.29754 +165.0448 0.663968 +165.057 1.378684 +165.07 0.187137 +166.0463 2.550361 +166.0526 0.914499 +166.0651 1.973373 +167.0477 0.244069 +167.0539 0.460087 +167.0604 1.330159 +167.0729 0.621858 +168.0559 1.329677 +168.0682 1.588601 +169.026 0.155159 +169.0521 0.1642 +169.0637 2.098022 +170.0711 1.860465 +171.0553 1.669232 +171.079 0.867396 +172.0369 1.829617 +173.0323 0.158761 +173.051 1.277203 +174.0591 0.284071 +174.066 1.856754 +176.0308 0.456171 +178.0462 0.681363 +178.0533 0.158443 +179.0603 2.514359 +179.0727 0.259861 +180.0488 0.199213 +180.0556 0.991843 +180.068 0.645885 +180.0807 0.573472 +181.0637 0.81188 +181.0759 1.129064 +182.0712 3.350335 +183.0555 0.207862 +183.0671 0.64519 +183.0794 0.784736 +186.016 0.79393 +186.0428 0.379256 +186.0526 1.072825 +187.0478 0.59868 +188.0496 0.448018 +189.0451 0.3634 +190.0525 0.751762 +190.0649 1.84706 +191.0602 4.865292 +191.0728 1.371447 +192.0681 8.450315 +193.057 4.225719 +193.0637 3.162281 +193.0761 2.995261 +194.0646 1.625472 +194.0714 4.12666 +195.0554 0.442911 +195.0726 1.227951 +195.0803 0.314942 +196.0369 0.229304 +197.0448 0.209707 +197.0705 0.128456 +199.0478 1.183261 +200.0557 0.592825 +201.0523 0.266315 +202.053 0.155162 +203.0604 1.00147 +204.0559 1.457626 +204.0679 0.811981 +205.0639 0.507153 +205.0761 5.992765 +206.0713 3.949588 +206.0837 1.162996 +207.0669 0.612393 +207.0791 1.983358 +208.0636 0.225259 +208.087 2.928169 +209.0709 0.908763 +213.0636 2.101982 +214.072 0.343835 +215.0603 1.177184 +216.0559 0.683916 +216.0682 3.620985 +217.0635 9.608017 +217.0759 1.82805 +218.0713 13.201232 +218.0835 1.76044 +219.0669 0.981437 +219.0791 6.110533 +219.0913 0.753302 +220.0868 5.582615 +221.0819 1.073193 +223.0478 1.164089 +225.0523 0.217172 +229.0507 0.111186 +230.0712 3.932037 +231.0668 0.862128 +231.0789 5.143136 +232.0868 11.994214 +233.0821 1.714 +233.0947 1.630957 +234.0664 1.03871 +234.0901 0.425827 +234.1026 0.995628 +241.0631 0.570194 +242.0709 1.045083 +243.0665 5.48936 +243.0792 4.430261 +244.0744 100 +245.0822 29.856036 +246.09 4.810758 +247.0976 1.070767 +256.0742 1.171718 +257.0821 41.696136 +258.09 30.552535 +259.0978 91.082 +260.1057 1.050939 +276.0634 0.405665 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 250 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.015 0.139626 +52.0182 0.591967 +53.0386 0.193651 +55.0416 0.152896 +56.0495 12.103981 +57.0573 0.500743 +58.0651 27.805661 +63.0226 0.116716 +65.0385 0.464788 +66.0464 1.607376 +68.0255 0.101596 +68.0495 0.747652 +69.0448 0.140741 +69.0572 0.393624 +70.0651 26.654931 +71.0603 0.551399 +71.0731 0.101432 +72.0807 3.475428 +77.0385 0.241006 +78.0337 1.032077 +79.0543 0.181388 +80.0494 1.720913 +82.0525 0.194895 +82.065 0.808883 +83.0603 1.867423 +84.0682 4.362323 +85.076 0.396071 +89.0386 0.652056 +90.0464 3.557977 +91.0542 6.345072 +93.0572 0.111293 +94.065 0.803916 +95.0491 0.538489 +96.0443 0.77382 +96.0679 0.202212 +97.076 7.452466 +98.0838 12.54314 +99.0916 18.883558 +100.0994 1.683073 +101.1074 0.557115 +103.0542 0.706207 +104.0494 6.681104 +105.0335 6.956578 +105.0447 6.452276 +105.0698 0.670711 +106.0653 0.148266 +107.0492 0.208355 +109.0648 0.759699 +109.076 1.102216 +111.0916 5.295704 +112.0995 2.059412 +115.0542 0.240061 +116.0494 0.162587 +117.0572 0.544115 +118.0413 7.928279 +118.0651 0.878253 +119.0491 18.380377 +119.0603 2.130192 +121.0649 0.497006 +121.076 6.250866 +122.0363 1.139793 +129.0447 0.163819 +129.0572 0.155621 +129.0697 0.153921 +130.0651 1.418583 +131.0495 3.409673 +131.0603 31.68033 +132.0444 2.014823 +132.0682 5.749965 +132.0807 0.968151 +133.076 0.143343 +135.0916 0.986853 +143.0731 0.122783 +144.0808 0.159754 +146.0599 0.855632 +146.0711 1.323762 +146.0962 0.720905 +147.0555 0.460401 +148.0993 0.160965 +152.062 0.55936 +154.0648 0.132939 +156.0556 0.937876 +158.06 3.704534 +158.0709 1.454064 +158.0966 0.242229 +160.0756 1.138885 +162.0913 0.225851 +163.0635 0.149165 +165.0697 1.277587 +166.0651 0.144148 +167.0734 0.127592 +167.0855 2.425089 +168.0804 0.122956 +169.0885 0.117635 +171.0666 0.70237 +171.0791 0.236513 +172.0751 0.16362 +173.0822 4.212784 +174.0662 2.483984 +174.0915 1.369967 +174.1153 0.505719 +177.0697 0.582795 +178.0649 0.410766 +178.0775 1.687595 +179.0731 1.418934 +179.0854 2.379502 +180.0807 0.694959 +180.0934 0.111588 +181.0647 0.103844 +181.0883 0.20741 +185.0822 0.903628 +187.1232 0.120371 +188.13 0.122151 +189.1388 1.597317 +190.0653 0.141672 +192.0806 1.060607 +193.0886 1.506406 +194.0964 23.466485 +195.0804 1.283373 +195.1042 1.733352 +196.076 0.727636 +196.0994 0.767253 +197.083 1.312491 +203.073 0.635979 +204.0808 4.78252 +205.076 1.077245 +205.0886 1.598625 +206.0839 13.684799 +207.0679 2.885732 +207.0918 0.212631 +208.0758 2.154511 +209.1072 1.348953 +210.0914 1.053986 +210.1153 1.041111 +212.1065 0.798551 +217.1334 0.723881 +218.0832 0.24993 +219.0917 7.761021 +220.0757 2.077763 +220.0996 2.776181 +221.0842 0.891964 +221.1073 9.556976 +222.0914 80.981589 +223.0991 22.895061 +224.0944 1.191769 +224.1051 0.282223 +229.0762 0.425997 +231.0792 0.13535 +231.0917 0.212678 +232.0632 1.918908 +232.0873 0.107857 +232.0994 0.241123 +234.0793 0.776077 +234.09 0.237219 +234.1019 0.242106 +235.0871 0.354271 +235.0984 0.229492 +235.1107 0.175025 +235.1228 0.246892 +236.1183 0.501595 +237.1022 4.36045 +237.1262 0.229478 +238.11 20.398276 +239.118 0.58568 +245.0951 0.120831 +245.107 0.495326 +246.0783 0.679263 +246.0903 0.741805 +246.1028 1.032352 +247.0866 83.082877 +248.0824 0.18286 +248.0944 2.239287 +248.1062 0.239859 +249.0896 2.214448 +249.1023 3.046932 +249.1138 0.622633 +256.0869 0.220519 +257.0952 0.236039 +258.0786 0.372587 +259.0759 0.952293 +259.0977 5.199139 +260.0817 0.24539 +260.1055 2.359374 +261.1009 2.600942 +261.1136 3.275344 +262.0971 1.040816 +262.1089 0.726144 +262.1338 0.564218 +263.1058 0.325776 +263.1178 5.754621 +264.1131 33.117278 +265.0971 26.229408 +270.1019 0.13835 +271.1099 0.364102 +272.0811 0.167831 +272.1178 0.986993 +273.0889 0.228667 +273.102 2.00203 +274.0973 6.050466 +274.1087 0.32493 +275.1174 0.472371 +276.1245 3.09388 +277.1084 0.391613 +288.0873 0.133308 +288.1134 0.584021 +290.1288 10.206963 +297.1133 0.131988 +301.1085 0.77123 +308.1192 0.112908 +309.1273 0.126225 +315.1253 0.223571 +323.1293 0.436656 +324.1513 0.233557 +326.1292 0.191813 +332.1178 0.461841 +333.1136 0.561637 +335.1291 0.907664 +336.1373 0.444558 +337.1452 0.593378 +338.1283 0.185108 +339.1249 0.154936 +339.1605 0.526355 +346.1076 0.145263 +347.1286 0.244246 +349.1449 3.159972 +350.1418 2.588621 +351.1238 6.17211 +351.1465 3.767234 +351.1617 3.520216 +352.1449 0.52438 +359.129 1.332504 +361.1086 0.616206 +361.1317 3.916881 +362.1166 1.06111 +363.1242 2.124365 +364.119 1.873967 +364.1553 1.804047 +365.1634 2.774671 +366.1715 8.997525 +367.1555 0.208007 +374.1398 0.857663 +375.1237 0.600952 +375.1478 0.985638 +376.1556 8.831739 +377.1402 7.721955 +378.1351 100 +379.1428 23.456847 +392.1504 0.71132 +393.1584 0.544876 +394.1664 9.321443 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617200005441191 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 159 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +50.015 0.293342 +51.023 0.37261 +53.0023 0.444753 +53.0386 0.97283 +54.0465 0.425713 +55.0179 1.99998 +55.0543 0.556154 +57.0699 0.12627 +60.0809 0.103078 +62.0151 0.196153 +63.023 4.078012 +64.0308 0.997991 +65.0386 52.827211 +66.0465 0.403738 +67.0544 0.642625 +69.0336 0.142239 +69.07 0.117986 +72.984 0.467269 +73.0284 0.654231 +74.0151 0.71052 +75.023 8.033307 +77.0386 0.47901 +79.0178 0.307689 +79.0543 1.174545 +80.0621 0.357954 +81.0336 3.419958 +81.07 0.584173 +83.0491 0.311223 +90.034 0.866952 +90.0465 0.138145 +91.0543 100 +92.0258 7.82045 +92.037 0.475283 +92.0621 1.152705 +93.0336 0.602151 +93.07 0.667091 +94.0414 3.347506 +95.0493 1.658787 +98.9843 0.806781 +102.0464 0.400996 +103.0542 0.17524 +105.0336 0.177094 +105.0448 1.152763 +107.0103 0.119376 +107.0492 0.180995 +108.0444 0.146352 +109.0285 5.326418 +109.0649 0.492894 +110.0364 0.451608 +111.0441 1.866527 +119.0368 0.854207 +119.0493 2.264279 +119.0606 0.400224 +120.0446 0.737535 +120.057 1.097091 +121.0285 4.876084 +121.0396 1.009037 +121.0648 1.184451 +131.0492 0.109952 +137.9745 0.104893 +140.0495 1.372185 +141.9793 0.728594 +142.0101 0.11897 +146.0216 0.127699 +149.0086 0.165489 +149.9919 0.10945 +150.0166 0.286873 +151.0356 0.487216 +154.0655 0.148863 +156.0445 0.764704 +157.0524 1.043699 +157.9806 0.424516 +158.0402 0.91376 +159.0479 0.342409 +159.9763 0.318001 +164.0258 0.166145 +164.0319 0.109296 +165.0104 0.175395 +166.0656 0.475495 +168.0446 1.898524 +168.9904 0.315046 +169.9743 0.151508 +171.0415 0.603348 +175.0185 2.778549 +176.0511 0.117561 +177.9868 0.446279 +178.0465 1.867048 +179.0306 0.167941 +179.9824 1.60412 +180.9902 0.16854 +181.9981 0.600027 +182.0339 0.818271 +183.0682 0.150446 +184.0561 0.139961 +184.0761 0.130808 +185.0451 0.712586 +186.0353 0.312594 +187.043 0.736203 +188.0309 0.62318 +189.0386 2.518093 +190.0468 1.293785 +192.0212 2.843644 +195.0063 0.373479 +196.9855 0.127216 +197.993 10.957533 +198.0526 2.064515 +199.0367 4.044586 +201.0401 0.419804 +203.0135 2.374425 +204.021 0.170046 +205.9985 0.568899 +206.0414 4.577529 +208.0371 2.680221 +209.045 18.928081 +210.0529 0.466188 +212.0082 0.42104 +212.0708 0.156876 +213.9995 0.391457 +215.0545 0.154482 +216.0259 11.802413 +217.0335 1.263237 +218.0419 1.518962 +219.006 1.924438 +220.0147 0.635403 +220.0326 0.1859 +221.0243 0.17188 +222.0118 1.335592 +224.0076 1.824431 +224.0687 0.369752 +225.0399 0.157378 +226.0477 8.689218 +232.0138 2.98094 +233.9929 0.158537 +234.0368 0.165373 +234.0526 0.334994 +235.0031 1.296894 +235.0605 1.555729 +236.0082 0.3617 +236.0321 0.557062 +237.0399 4.93919 +238.0476 0.372166 +243.0059 0.992836 +244.0139 1.526203 +245.0218 1.142741 +246.0316 1.086741 +247.0396 0.187966 +248.028 0.100857 +252.0632 0.673444 +254.0426 2.233479 +260.009 1.552002 +260.0454 0.157301 +261.0166 2.327617 +269.9927 0.161858 +270.0297 0.447418 +272.0087 35.143867 +280.0581 0.135809 +288.0036 48.710443 +289.0115 0.108813 +290.0195 0.154038 + +# SampleName = Phenobarbital +# InChI = InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) +# InChIKey = DDBREPKUVSBGFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016244000022425098 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0775 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000010001000000000011010000000011010000110000000100010101001011100001100010000010100111110001000111111111111000000000000000000000000000 +85.0043 11.589451 +144.0818 2.917503 +188.0717 20.834917 +231.0775 100 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018800000134433503 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1452 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +77.0396 0.159729 +80.0506 0.185379 +82.0662 2.212116 +92.0505 5.631375 +95.0502 0.630964 +118.0662 0.126212 +120.0454 0.423286 +131.0376 27.222617 +132.0454 0.773664 +132.0817 0.26473 +144.0453 0.25316 +157.0533 0.760062 +158.0975 0.409453 +160.1132 8.118669 +161.0971 0.123731 +168.0819 2.343703 +170.0975 3.389562 +176.108 0.599788 +186.0924 1.775577 +187.0512 0.238516 +188.1081 8.811048 +204.103 0.223677 +206.0849 0.621538 +214.0872 0.865865 +230.1057 0.533194 +250.0748 0.724251 +264.1397 0.29512 +279.1504 45.362808 +307.1452 100 + +# SampleName = Dimoxystrobin +# InChI = InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) +# InChIKey = WXUZAHCNPWONDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1703 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001100000000010011110100001000001110110001010010111100000000001001111110111111111111111111000000000000000000000000000 +50.0151 2.821594 +51.0229 3.943668 +53.0022 2.448692 +53.0386 0.778015 +53.9974 0.72374 +55.0179 0.80695 +58.0287 27.976356 +61.0072 5.712608 +62.0151 18.133714 +63.0229 100 +64.0181 13.435176 +64.0307 1.298327 +65.0386 6.883886 +66.0338 0.218195 +66.0463 0.431579 +67.9893 0.188821 +74.0151 0.701327 +75.0228 1.568087 +76.0181 0.837486 +76.0307 0.555458 +77.0385 1.464385 +78.0464 0.579031 +79.0178 0.265439 +79.0542 0.214124 +81.0335 0.618548 +87.0103 0.227774 +87.0227 0.312373 +88.0182 2.36567 +88.0306 0.2036 +89.0385 57.117408 +90.0338 4.199632 +90.0464 2.757099 +91.0542 1.618042 +95.0491 2.520735 +102.0463 0.55824 +103.0542 0.18027 +104.0494 0.257255 +105.0447 1.55334 +114.0338 0.569754 +115.0541 1.407688 +116.0494 1.811507 +117.0572 0.778574 +119.0489 0.124371 +126.0463 0.562586 +127.0541 0.165827 +128.0495 0.134826 +128.0619 0.562602 +129.0446 0.14127 +139.0542 1.724395 +140.0493 0.56423 +150.0464 1.514255 +151.054 0.566069 +152.062 2.936558 +155.0603 0.182506 +163.0541 2.165407 +164.0619 0.836602 +165.0699 2.096664 +166.0651 0.439445 +167.0731 0.217494 +169.0646 1.719709 +176.062 1.872316 +177.0573 0.132461 +177.0697 0.202122 +178.0776 0.804877 +179.0604 0.543749 +180.0811 0.179037 +189.0699 0.524741 +190.0651 0.517204 +191.073 0.491651 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0703 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +51.0229 0.250249 +53.0386 0.924648 +55.0179 0.541567 +55.0543 6.06943 +59.0491 0.355343 +65.0385 0.132132 +67.0542 0.42462 +69.0699 1.518156 +75.0228 0.23445 +77.0383 0.573054 +79.0542 0.73295 +81.0699 0.332618 +83.0491 0.292326 +83.0855 0.586958 +91.0542 1.421235 +93.0698 0.309517 +95.0492 3.196899 +101.0385 0.159443 +102.0463 0.148435 +103.0542 9.172577 +105.0335 0.171117 +105.0448 1.832336 +105.07 0.851972 +115.0543 5.969375 +116.0577 0.219334 +116.062 1.699478 +117.0699 2.444324 +119.0491 0.339057 +119.0856 0.208531 +121.065 0.320875 +125.0385 0.120568 +126.0465 3.786564 +127.0543 38.15297 +128.0621 45.423866 +129.0699 19.513543 +131.0492 0.886414 +141.07 0.344335 +142.0777 0.234023 +143.049 0.133336 +144.057 3.490267 +145.0649 45.480683 +146.0726 0.177471 +155.0604 100 +156.0574 0.80174 +157.0649 0.743702 +159.0808 0.313565 + +# SampleName = Terbinafine +# InChI = InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +# InChIKey = DOMXUEMWDBAQBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02419999998437561 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.206 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010100000000110000001000001110001000000100100000010010000000000001001001100111001011010111101000000000000000000000000000 +57.0699 0.738644 +58.0651 0.100473 +70.0651 0.221918 +79.0541 0.443803 +91.0538 0.159486 +93.0699 4.355771 +105.0699 0.291203 +106.0778 0.127608 +119.0856 0.139345 +121.1012 1.497499 +123.0804 0.121495 +141.0698 44.084087 +150.1277 1.649687 +165.0699 0.315148 +170.0964 2.994677 +179.0854 0.541407 +191.0854 0.314321 +193.1012 0.226311 +205.1012 2.135871 +207.1167 0.104727 +219.117 0.3275 +235.148 0.196588 +236.1434 0.584445 +249.1637 0.504709 +261.1638 1.224334 +292.2059 100 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +50.0151 0.544469 +51.023 1.279265 +53.0022 2.121506 +53.0386 1.041082 +53.9975 0.463765 +55.0179 0.422738 +55.0542 0.300031 +57.0699 1.061689 +59.0492 0.175413 +65.0386 100 +67.0542 0.373946 +68.9889 0.297345 +77.0385 1.534059 +79.0542 0.350814 +81.0336 0.2106 +83.0491 0.499673 +91.0543 0.38723 +93.0335 3.604997 +95.0045 1.047175 +95.0491 3.26736 +97.0076 0.117161 +98.0362 0.347045 +105.0447 2.315054 +107.0045 0.112283 +111.044 4.913302 +115.0543 0.2456 +121.0284 7.302138 +121.0396 11.05427 +128.062 0.983296 +129.0699 0.233666 +133.0202 0.355464 +141.0699 0.201433 +152.062 0.54519 +153.0699 0.587821 +154.0778 0.11116 +157.0202 0.189967 +170.0279 0.401102 +171.036 0.428925 +183.0359 0.398857 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0487 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +101.0396 100 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0375239999925725 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0366 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +50.0036 0.31415 +60.9755 0.418793 +63.9625 100 +65.9986 2.818929 +73.0085 0.94148 +74.0038 0.341194 +78.986 0.944653 +97.0085 0.445755 +98.0037 0.202962 +122.0038 0.683917 +135.0118 0.140859 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031259999957455875 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0959 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 8.73075 +79.9574 100 +80.9652 2.25705 +93.0346 0.530565 +95.0141 0.164621 +106.0425 0.138948 +119.0503 11.495934 +133.0659 0.244639 +155.9888 1.55859 +170.0044 7.358333 +183.0121 5.656058 +201.9947 0.138083 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +50.0151 1.034012 +51.0041 1.078522 +51.0229 1.448578 +53.0022 4.051742 +53.9974 0.80332 +56.0494 0.266825 +57.0135 2.410452 +63.0228 0.190898 +64.0181 0.102589 +65.026 0.608772 +65.0385 0.714941 +66.0338 0.612926 +67.9892 0.298113 +68.9946 1.912046 +69.0134 0.32451 +71.0291 3.400061 +73.0084 0.27804 +74.015 5.514912 +75.004 7.225672 +75.0228 30.885224 +76.0181 0.224252 +76.0306 0.121124 +77.0196 0.11206 +78.0086 0.198543 +79.0178 1.129372 +81.0135 1.445774 +83.029 0.289145 +88.0307 0.214643 +89.0386 0.115505 +90.0464 0.317554 +93.0209 0.294998 +93.0335 0.424729 +94.0288 0.332476 +95.0103 2.717845 +95.0291 9.900523 +99.004 2.54768 +99.0242 0.412288 +101.0023 0.104887 +101.0197 0.589953 +105.0134 0.287337 +107.0292 0.38788 +109.0449 0.11397 +111.0441 0.504814 +112.0319 0.102183 +113.0396 20.457864 +114.0274 0.106197 +114.0339 0.101501 +114.0463 0.744268 +115.0354 0.704957 +115.0543 0.253436 +117.0134 0.109081 +118.0412 0.257033 +119.0103 3.61791 +121.0397 0.101481 +123.0352 43.685618 +124.018 0.448421 +124.0324 0.351618 +125.0197 24.55083 +126.0274 0.401876 +132.057 0.551198 +133.0447 4.416895 +134.0399 0.541814 +140.0494 3.955619 +141.0572 1.19404 +143.0293 3.153101 +145.0259 100 +150.0335 0.496957 +158.0401 0.295774 +161.0399 0.488893 +162.0272 0.414839 +164.0305 0.196487 +164.043 0.248681 +168.0442 0.401072 +170.0399 0.363044 +170.0525 0.212745 +171.0362 0.907017 +173.0322 0.330834 +178.0397 0.30577 +181.0459 0.233374 +182.0337 2.109912 +183.0416 0.486732 +188.0504 0.597274 +189.0383 1.260954 +190.0463 1.330599 +191.0414 1.616906 +197.0505 0.116019 + +# SampleName = Clenbuterol +# InChI = InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 +# InChIKey = STJMRWALKKWQGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054440000099020835 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0869 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000101001000000010000100110010000100010000010001000011111001101101000111111011110111111000000000000000000000000000 +50.0151 3.596884 +51.0229 4.930748 +52.0181 0.483421 +52.0307 0.261523 +53.0022 1.742592 +53.0386 8.016893 +53.9975 0.58853 +54.0338 0.251538 +55.0178 0.739494 +55.0542 0.163549 +57.0699 3.071659 +61.0072 0.185478 +61.9792 1.024512 +62.0151 1.943454 +63.0229 8.032611 +64.0181 0.458482 +64.0308 0.452081 +65.026 0.19426 +65.0385 2.826607 +66.0338 0.183965 +66.0463 1.077856 +67.0416 2.285167 +67.9892 0.471248 +72.9839 2.114935 +74.015 0.723537 +75.0228 5.665364 +76.0181 1.065168 +76.0307 0.489896 +77.0385 16.432821 +78.0338 3.392541 +78.0464 12.219938 +79.0416 4.966204 +79.0542 7.24327 +80.0494 10.34948 +81.0334 1.219627 +81.0573 0.6208 +86.9996 0.201165 +87.0229 0.168909 +88.0307 2.251909 +89.0385 22.510016 +90.0338 7.946049 +90.0464 2.199295 +91.0416 3.084503 +92.0494 2.919281 +93.0573 2.07551 +94.0411 0.37401 +95.0491 21.20349 +96.0443 7.246316 +96.9839 0.262637 +98.9996 2.400753 +100.0073 0.487202 +101.0027 0.232784 +102.0338 1.726856 +103.0417 0.71917 +104.0494 100 +105.0447 15.943978 +105.0573 22.727873 +106.0651 25.060659 +108.0444 1.265349 +108.984 0.252653 +109.0521 0.115469 +110.9996 0.763998 +111.0315 0.796836 +112.0073 0.706746 +113.0152 6.052257 +114.0105 1.303486 +114.0337 2.090709 +115.0416 3.248696 +116.0494 7.242373 +117.0572 12.498861 +118.0524 2.175664 +120.0443 0.478143 +122.06 0.125125 +122.9995 3.096054 +124.0074 1.496086 +125.0027 1.466465 +125.0154 0.171593 +126.0105 1.620978 +127.0182 3.899992 +129.01 0.401648 +129.0443 0.153062 +130.0398 1.846382 +131.0604 38.339296 +132.0682 35.007546 +133.076 1.601013 +134.0599 3.442985 +137.0476 0.102515 +138.0105 2.044176 +139.006 1.523088 +139.0183 0.558311 +140.0261 58.129762 +141.0338 0.174618 +144.0556 1.451474 +145.9678 0.133656 +150.0102 0.20415 +151.0183 5.674854 +152.0133 0.111034 +152.0266 0.106487 +153.0213 2.140918 +160.9793 1.384108 +166.0291 0.161316 +167.0371 1.304257 +168.0447 0.160369 +172.9665 0.260404 +173.9873 0.863495 + +# SampleName = Clobazam +# InChI = InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 +# InChIKey = CXOXHMZGEKVPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03133600000637671 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0738 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001000110000101010011000100010101010011100011001110010100001111110000111100101000111011111111000000000000000000000000000 +77.0383 0.100948 +224.0939 0.228838 +233.0839 0.666536 +244.0392 0.170238 +259.063 100 +301.0736 31.958868 + +# SampleName = Fenamiphos-sulfone +# InChI = InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) +# InChIKey = LVNYJXIBJFXIRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006434000056287914 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1029 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100101000110000001000000101001100000001000100100111001000010101100100000101011011010111111011111111111000000000000000000000000000 +50.0151 1.381101 +51.0229 0.892765 +53.0022 0.914051 +53.0386 3.746264 +53.9975 0.118724 +55.0179 1.6938 +55.0543 0.101432 +57.9872 0.125224 +58.0652 0.407022 +58.995 0.23662 +62.0151 0.296996 +63.0229 2.653865 +63.9947 0.110243 +64.0307 0.475853 +65.0386 45.145421 +66.0464 3.880543 +67.0542 4.62298 +68.0257 0.248961 +68.9794 0.404062 +70.9951 0.287043 +77.0386 5.353986 +78.0464 5.198958 +79.0542 36.389891 +80.062 10.429897 +81.0335 0.787918 +81.0699 2.590524 +84.0029 0.228916 +85.0107 0.248637 +89.0386 12.146077 +90.0465 13.635439 +91.0543 50.303954 +93.0335 0.622306 +93.0574 1.000893 +93.07 0.239636 +94.0414 7.151851 +95.0492 14.071081 +97.0107 1.502145 +98.0002 11.427878 +98.9842 0.288673 +103.0543 0.485628 +104.0495 0.360448 +105.0336 1.450186 +105.0448 7.761946 +106.0415 0.897891 +106.0652 3.34891 +107.0492 100 +108.057 23.659914 +109.0107 1.364068 +109.0648 4.851906 +110.9898 0.116851 +111.0264 1.049695 +112.0158 1.018076 +115.0543 1.322399 +117.0698 0.456481 +119.0605 1.130398 +121.0108 0.234614 +121.0283 0.551601 +121.0397 0.449143 +123.044 0.786425 +125.0057 0.102772 +133.0203 0.262847 +137.0057 0.664272 +150.0103 0.299011 +152.0261 0.270473 +153.01 0.805028 +184.9997 0.289443 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03101599997989979 +# MSLevel = MS2 +# IonizedPrecursorMass = 530.1911 +# NumPeaks = 287 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +50.0151 22.700981 +51.0229 17.012942 +52.0182 4.062581 +52.0307 1.256792 +53.0022 2.093733 +53.0134 1.493049 +53.0386 13.392742 +54.0338 4.759065 +54.0465 0.264391 +55.0179 1.011246 +55.0416 1.084336 +56.0495 3.981985 +57.0135 3.647382 +61.0072 2.94772 +62.0151 11.497979 +63.0229 40.145295 +64.0182 3.695777 +64.0307 3.34231 +65.0022 1.799569 +65.026 4.283071 +65.0386 23.765797 +66.0464 3.10457 +67.0416 1.476357 +67.0541 0.952268 +68.0494 0.950712 +68.9946 2.442308 +74.015 4.455469 +75.004 3.794778 +75.0229 33.870008 +76.0181 10.968524 +76.0307 7.55092 +77.0385 25.032783 +78.0338 36.800829 +78.0464 3.181835 +79.0416 10.810682 +79.0542 3.870292 +80.0368 0.349716 +80.0494 2.463353 +81.0135 3.716258 +81.0335 2.497969 +81.0447 4.032177 +82.0212 0.239829 +83.0291 3.332805 +83.0603 1.321981 +86.0151 1.134679 +87.0103 0.519688 +87.0229 4.760576 +88.0119 1.179862 +88.0181 6.867631 +88.0307 8.276404 +89.026 3.724459 +89.0385 53.109659 +90.0339 9.243311 +90.0464 7.031614 +91.0416 6.508843 +91.0542 13.392194 +92.0369 1.101354 +92.0494 7.931477 +93.0135 0.276725 +93.0449 0.363192 +93.057 0.304214 +94.0413 1.17294 +95.0491 41.635535 +96.0375 2.44894 +96.0443 44.590672 +97.0397 0.904081 +98.015 0.510444 +99.004 1.482307 +99.0229 2.45144 +100.0181 3.530164 +101.0198 2.442467 +101.026 0.881525 +101.0386 1.871948 +102.0338 21.733541 +102.0463 8.550527 +103.029 3.68218 +103.0416 9.583586 +103.0541 2.52056 +104.0494 65.987108 +105.0447 36.907215 +106.0526 0.479463 +106.0651 4.403156 +107.0291 5.417683 +108.0243 1.399937 +108.0443 0.423518 +109.0323 0.980102 +109.0447 0.305244 +110.06 1.397887 +111.0041 0.444652 +111.0234 0.293449 +111.0315 3.482408 +112.0119 1.292817 +113.0197 1.560435 +113.0387 3.636959 +114.0338 20.155894 +114.0463 1.780498 +115.0416 11.503939 +115.0542 2.827916 +116.0369 7.532416 +116.0494 10.143831 +117.0445 1.913618 +117.0572 14.636834 +118.0525 4.414881 +118.065 4.080891 +119.0492 1.927453 +119.0605 1.450092 +120.0205 0.909158 +120.0371 1.278242 +120.0443 11.062181 +121.0322 0.44104 +121.0396 4.454653 +123.0232 0.320339 +123.0351 2.76786 +124.0182 0.945231 +125.0197 11.088207 +125.0386 1.014776 +126.0275 3.646671 +126.0342 1.375305 +126.0464 1.280997 +127.0292 0.453319 +127.0353 1.791097 +127.0417 2.421511 +128.0494 12.164106 +129.0446 40.506162 +130.04 27.882432 +130.0525 2.330752 +130.0651 2.13259 +131.0293 2.040268 +131.0603 22.873179 +132.0181 2.146929 +132.0247 0.436818 +132.0443 0.916256 +132.057 0.483535 +133.0259 0.510741 +133.052 1.646832 +134.0398 0.23583 +134.0475 2.349769 +134.0599 3.296273 +135.0555 0.301616 +137.0386 1.533836 +138.0341 1.563248 +139.0227 2.925434 +139.0354 2.613749 +139.0417 2.185474 +139.0541 5.077759 +140.0306 7.804721 +140.0368 1.541727 +140.0494 12.093902 +141.0447 1.92283 +141.0571 2.121971 +142.0525 8.517467 +143.0104 1.299166 +143.0479 4.599842 +143.0603 4.856437 +144.0444 0.401507 +144.0556 1.806871 +145.026 10.344634 +145.0758 2.573419 +146.06 3.432132 +146.0716 0.471147 +147.0356 1.770913 +147.0552 9.722319 +148.0306 1.859879 +148.0558 1.112837 +149.0196 0.869771 +149.0389 0.29673 +150.0341 0.401044 +150.0466 1.866875 +151.0355 5.991613 +151.0416 1.276109 +152.0306 2.942392 +152.0496 2.591483 +153.0384 3.512674 +153.0448 3.96967 +153.0572 2.19342 +154.04 3.021614 +154.0653 1.787223 +155.0603 11.119201 +156.0556 14.303399 +157.0634 0.369448 +158.0403 1.192457 +159.0291 0.447529 +159.0551 1.714055 +160.0371 1.208579 +162.0339 1.218984 +163.0415 4.096418 +164.0494 23.037165 +165.0448 5.732742 +165.0571 3.749158 +165.0701 0.300289 +166.0462 5.641476 +166.0527 4.227684 +166.0651 3.044598 +167.0479 0.98015 +167.0731 0.376272 +168.0445 1.10057 +168.0557 2.310287 +168.0682 1.10511 +169.026 0.997732 +169.0517 0.496577 +169.0644 5.989732 +170.06 3.291624 +170.0711 1.198899 +171.0552 2.207281 +172.0369 1.80888 +173.0511 2.348121 +174.0657 0.738268 +175.0418 1.183013 +177.0447 4.038985 +178.0465 0.268779 +178.0529 0.571348 +178.0649 3.795362 +179.0603 8.045826 +179.0728 0.841937 +180.0556 2.795302 +180.0681 0.836797 +180.0807 0.51664 +181.0521 2.434113 +181.0642 0.71793 +182.0711 2.143995 +183.0555 0.962555 +183.0682 1.118519 +186.0425 0.297802 +186.0524 0.371036 +188.0495 4.70538 +189.0446 11.537668 +190.0524 8.872626 +190.0649 4.593784 +191.0481 2.508472 +191.0603 14.116304 +191.0732 1.536657 +192.0556 3.241287 +192.068 14.115596 +193.0568 1.841302 +193.0641 9.439229 +193.0764 1.219507 +194.0713 3.142538 +195.0315 0.4724 +195.0553 7.962601 +198.0528 0.378453 +199.0478 0.523805 +203.0603 7.549325 +204.0558 9.421226 +204.068 1.416368 +205.0509 0.419268 +205.0638 1.224631 +205.0761 8.080556 +206.0712 7.705248 +207.0554 2.520395 +207.0653 0.310812 +207.0789 1.794604 +208.0632 5.411423 +208.0872 1.271249 +213.0634 0.420199 +215.0604 4.208325 +216.0557 8.532505 +216.0681 4.167852 +217.0635 34.979615 +217.0755 1.795848 +218.0712 13.00364 +219.0668 1.284068 +219.0792 3.182699 +220.0873 1.274298 +221.0813 0.226178 +222.0663 5.943378 +223.0479 0.283619 +228.0555 1.087018 +229.0635 1.781308 +230.0713 19.956178 +231.0668 2.532748 +231.0792 7.814482 +232.087 5.81565 +233.0825 1.315795 +233.0937 0.229832 +234.0661 7.675102 +241.0631 0.980724 +242.0587 1.959117 +242.0711 1.20313 +243.0667 23.76088 +244.0744 76.844641 +245.0821 6.028933 +255.0665 4.638141 +256.0742 13.234983 +257.0821 100 +258.0899 11.424975 +259.0978 8.665558 +276.0641 0.517198 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018800000134433503 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1452 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +92.0503 0.285551 +131.0374 0.359096 +188.1081 0.275227 +279.1503 1.019122 +307.1451 100 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 54.412674 +63.9624 100 +77.9655 8.471084 +78.9733 16.565776 +79.9574 1.993066 +79.9812 1.644314 +80.9652 1.499378 +93.9604 10.634012 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0692 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +53.0021 0.198115 +53.0385 0.288969 +54.0338 0.192551 +55.0178 0.180434 +65.0385 64.019111 +66.0338 0.48851 +66.0463 1.96404 +68.0494 2.407195 +69.0335 0.146717 +78.0337 0.381684 +79.0178 0.442499 +80.0494 17.828001 +83.049 0.148306 +90.0339 0.165706 +92.0494 100 +93.0572 30.751498 +96.0443 0.321968 +108.0443 89.953418 +109.0522 0.352565 +110.06 11.567091 +120.0556 0.691373 +124.0215 0.257817 +140.0161 0.255571 +156.0113 0.767951 + +# SampleName = Nordiazepam +# InChI = InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) +# InChIKey = AKPLHCDWDRPJGD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0487 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000000001110000001000010010000110111010011100001011100011100001011011100111100001001011110011111000000000000000000000000000 +101.0395 61.649424 +204.0455 100 +205.0527 27.429695 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +50.0151 0.195756 +51.0229 0.317463 +53.0022 2.526605 +53.9974 0.576369 +56.0494 0.148749 +65.026 0.155607 +65.0386 0.212042 +66.0338 0.347358 +67.9892 0.281514 +71.0291 0.575241 +73.0083 0.358725 +74.015 0.474286 +75.0039 0.263595 +75.0229 3.758487 +78.0087 0.165303 +79.0178 0.177654 +90.0464 0.136746 +93.021 0.220536 +94.0287 0.849219 +95.0104 0.236629 +95.0291 1.466267 +99.004 0.113471 +101.0197 0.222762 +113.0397 3.518414 +119.0102 0.246994 +123.0353 6.896478 +125.0197 3.04889 +126.0274 0.132459 +132.057 0.112419 +133.0448 1.933525 +139.0354 0.149847 +140.0494 1.10332 +141.0573 2.385362 +143.0296 0.586485 +145.0259 100 +150.0339 0.135187 +163.0357 1.183203 +164.0433 0.173896 +168.0447 0.226101 +169.0518 0.218123 +170.0401 0.606458 +170.0524 0.125846 +171.0361 0.204003 +171.048 0.140018 +173.0321 4.165052 +178.0395 0.12999 +181.0457 0.428577 +182.0338 0.961746 +183.0416 4.010655 +184.0368 0.262818 +188.0506 1.72847 +189.0385 0.571329 +190.0462 6.311086 +191.0414 2.198873 +196.0371 0.137597 +197.0509 0.345753 +198.0461 0.333561 +210.0525 2.345343 +212.0318 0.19014 +218.0413 0.730302 +219.0416 0.129799 +238.0474 2.945047 +289.0768 0.14544 + +# SampleName = Dimoxystrobin +# InChI = InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) +# InChIKey = WXUZAHCNPWONDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1703 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001100000000010011110100001000001110110001010010111100000000001001111110111111111111111111000000000000000000000000000 +50.015 0.840207 +51.0229 1.541569 +53.0022 1.200987 +53.0385 0.817375 +53.9974 0.421749 +55.0178 0.409897 +58.0287 51.428959 +61.0072 2.14105 +62.0151 6.477984 +63.0229 70.232669 +64.0182 6.811961 +64.0306 1.010545 +65.0385 8.21955 +66.0338 0.471715 +66.0464 0.521227 +67.9892 0.223725 +74.0149 0.104627 +75.0228 0.905479 +76.0181 0.460458 +76.0307 0.380914 +77.0384 1.194909 +78.0464 0.148064 +79.0178 0.14203 +79.0542 0.727593 +81.0334 0.645207 +87.0103 0.137787 +88.0182 1.756108 +88.0306 0.207276 +89.0385 100 +90.0338 7.542809 +90.0464 5.618639 +91.0542 3.123273 +94.0413 0.110184 +95.0491 2.174123 +101.0387 0.110945 +102.0463 0.192315 +103.0416 0.128472 +103.0543 0.172832 +104.0493 0.886754 +105.0447 1.373936 +107.049 0.394989 +108.0441 0.112741 +114.0337 0.512222 +115.0416 0.161085 +115.0541 0.948197 +116.0494 6.95003 +117.0573 1.569324 +118.0653 0.144824 +126.0464 0.122681 +127.054 0.104445 +128.0495 0.359583 +128.062 0.402256 +129.0448 0.28713 +130.0652 0.127912 +134.0599 0.16775 +139.054 0.648383 +140.0494 0.652769 +141.07 0.116208 +146.0598 0.107186 +150.0464 0.730857 +151.0542 0.420494 +152.062 3.354229 +153.0696 0.426133 +155.0603 0.161977 +163.054 0.573462 +164.0619 0.741621 +165.0699 3.819107 +166.0653 0.133217 +167.0729 0.391123 +169.0645 1.266541 +176.062 1.686502 +177.0572 0.402473 +177.0699 0.797145 +178.0652 0.181546 +178.0777 1.789556 +179.0601 0.597414 +179.073 0.131778 +180.0805 0.604983 +189.0699 0.680213 +190.0651 0.676965 +191.0733 0.834104 +191.0853 0.105975 +192.0809 0.208019 +193.0883 0.201748 +202.0776 0.111789 +203.0732 0.102393 +204.0805 0.417248 + +# SampleName = Imatinib +# InChI = InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) +# InChIKey = KTUFNOKKBVMGRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01538800000844276 +# MSLevel = MS2 +# IonizedPrecursorMass = 494.2663 +# NumPeaks = 311 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000010010000000001010110000110000011000010100000100011100111101110010011010101011000101101111101111010111111000000000000000000000000000 +50.015 0.22453 +51.0229 0.247313 +52.0182 1.630146 +53.0386 0.904003 +54.0338 0.120553 +55.0416 0.196853 +56.0495 14.539179 +57.0573 0.516603 +58.0651 31.889217 +63.0229 0.158149 +65.0385 2.278221 +66.0464 5.993016 +67.0417 0.183346 +67.0542 0.192188 +68.0256 0.16936 +68.0495 1.156786 +69.0447 0.456967 +69.0573 0.184008 +70.0651 31.752246 +71.0604 0.124958 +71.073 0.137633 +72.0807 2.897562 +77.0384 0.786965 +78.0338 3.038526 +79.0415 0.489882 +79.0542 0.47418 +80.0494 4.79655 +82.0525 0.658055 +82.0651 1.76083 +83.0603 3.880757 +84.0682 4.809168 +89.0386 4.035498 +90.0464 12.019143 +91.0542 14.980749 +92.0495 0.448819 +93.0337 0.115973 +93.07 0.168714 +94.0412 0.205949 +94.0651 0.880266 +95.0491 2.568676 +96.0444 2.897277 +96.0681 0.391359 +97.076 5.335161 +98.0838 8.863788 +99.0917 7.424839 +101.1074 0.587968 +103.0542 2.566576 +104.0494 16.395264 +105.0335 9.316239 +105.0447 10.007763 +105.0699 0.759254 +106.0651 0.736892 +107.0491 0.534838 +109.0648 1.765118 +109.0761 0.545784 +110.0599 0.141158 +111.0916 3.304611 +112.0995 0.824498 +115.0542 0.717861 +116.0496 0.465721 +117.0572 2.084155 +117.0699 0.275246 +118.0413 9.766416 +118.065 1.841317 +119.0491 12.344489 +119.0604 5.28782 +121.076 3.634849 +122.0362 3.997398 +128.062 0.599151 +129.0447 1.076198 +129.0573 1.173837 +129.0699 0.129411 +130.0401 0.146877 +130.0526 0.498224 +130.0651 2.37067 +131.0493 7.405384 +131.0604 31.418967 +132.0443 2.386711 +132.0682 4.091342 +132.0806 1.116545 +133.0763 0.470139 +134.06 0.188942 +135.0916 0.467719 +139.054 0.147865 +141.07 0.237359 +142.0654 0.189949 +144.0558 0.262214 +144.081 0.258854 +145.0647 0.211041 +145.0759 0.481366 +146.06 0.800321 +146.0712 1.953078 +146.0965 0.438602 +147.0553 0.433788 +149.1075 0.150424 +152.0619 5.212644 +153.0572 0.152651 +153.0698 0.885878 +154.0651 0.676107 +154.0779 0.255478 +155.0603 0.12963 +156.0556 4.982202 +157.0635 0.230702 +158.0601 2.163442 +158.0711 1.905303 +160.0758 0.681845 +161.0473 0.952756 +163.0628 0.173046 +165.0699 8.308468 +166.0652 1.274634 +166.0777 1.363482 +167.0735 1.484263 +167.0855 5.857584 +168.0808 0.905251 +169.0647 0.866445 +169.0886 0.450073 +170.0716 0.272767 +171.0664 1.105996 +171.0791 0.723185 +172.0745 0.265793 +173.0822 3.337963 +174.0662 4.773019 +174.0916 0.532466 +174.1153 0.266186 +176.0622 1.542818 +177.0577 1.265877 +177.0698 3.208292 +178.0656 2.422584 +178.0776 8.233948 +179.0604 0.404616 +179.0729 7.812132 +179.0852 3.955587 +180.0807 3.333123 +180.0931 0.395023 +181.0648 0.21138 +181.0763 0.187992 +181.0888 0.403929 +182.0602 0.678739 +182.0724 0.213797 +182.0965 0.784137 +183.0677 0.423685 +183.1045 0.245932 +185.0825 0.406396 +189.139 0.159754 +190.065 2.105409 +191.0729 2.140664 +192.0808 5.483697 +193.0886 7.418533 +194.0965 33.238561 +195.0806 2.138565 +195.0917 2.31729 +195.1043 2.101621 +196.0757 1.574213 +196.0995 0.608833 +197.0833 1.913123 +202.0652 0.686377 +203.0729 3.36867 +204.0685 1.749229 +204.0809 7.661248 +205.0763 5.063249 +205.0887 4.806615 +206.0602 1.951935 +206.0839 13.906847 +207.0678 4.914649 +207.092 0.271541 +208.0757 6.018887 +209.0824 0.578515 +209.1073 4.365112 +210.0914 2.517636 +210.1152 2.474685 +211.0988 0.442193 +212.1072 0.184875 +216.0682 1.274501 +217.0756 0.768134 +218.084 4.152006 +219.0917 27.156849 +220.0759 9.346617 +220.0865 0.587094 +220.0991 3.441268 +221.0712 1.048971 +221.0834 2.644159 +221.095 1.234489 +221.1069 2.651376 +222.0914 52.248844 +223.0869 3.315217 +223.0992 11.035714 +224.0943 0.948015 +224.1048 0.166158 +228.0685 0.269863 +229.0758 2.46093 +230.0838 0.658666 +231.0557 0.405633 +231.0794 1.477618 +231.092 0.814664 +232.0632 9.496912 +233.071 1.544927 +233.082 0.288086 +233.0948 0.219371 +233.1076 0.257958 +234.0788 1.646592 +234.0902 2.064744 +234.1028 1.146848 +235.0865 0.625894 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0.649903 +274.0968 5.99757 +274.1093 1.280784 +275.1042 0.856238 +275.1171 0.670688 +276.1244 3.44022 +283.0973 0.231773 +288.0883 0.4754 +288.113 0.583272 +290.1292 0.867946 +297.1129 0.151818 +301.1084 0.46529 +304.1193 0.195583 +305.0942 0.141129 +307.1111 0.50528 +308.1188 0.646068 +309.113 0.427644 +309.1287 0.11787 +321.1131 0.5042 +323.1297 1.279939 +324.1518 0.165214 +332.1193 0.447555 +333.1124 2.562487 +335.1301 2.750352 +336.1392 0.556235 +337.1063 0.346574 +337.1446 1.322849 +338.1299 0.204894 +339.1235 0.217911 +339.1604 0.141823 +346.1091 0.923889 +347.1296 1.310285 +349.1078 0.379828 +350.1397 9.587711 +351.124 4.050265 +351.1478 3.958019 +352.1454 0.176552 +359.1164 0.674134 +360.1244 10.040114 +361.1083 1.352014 +361.1325 2.17859 +362.1162 0.844757 +364.1194 1.862121 +364.1558 1.492174 +365.1636 1.59573 +366.1711 0.858284 +374.1399 1.314314 +375.1242 0.64094 +375.1469 0.289688 +376.1194 0.577036 +376.1549 1.103842 +377.1256 0.914704 +378.1352 100 +379.1424 2.479264 +392.1507 0.606274 +394.1664 0.142158 + +# SampleName = Clenbuterol +# InChI = InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 +# InChIKey = STJMRWALKKWQGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054440000099020835 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0869 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000101001000000010000100110010000100010000010001000011111001101101000111111011110111111000000000000000000000000000 +50.0151 11.27269 +51.023 22.05759 +52.0182 1.621 +52.0307 2.038062 +53.0022 3.408445 +53.0386 14.582855 +53.9974 0.816713 +54.0339 1.283477 +55.0179 1.249107 +55.0541 0.185012 +57.0699 1.018113 +58.0651 0.22474 +61.0073 0.943775 +61.9792 1.931127 +62.0151 7.596458 +63.0229 21.90664 +64.0182 2.709984 +64.0307 1.4979 +65.026 0.669105 +65.0386 5.389823 +66.0338 0.649268 +66.0464 1.768152 +67.0416 3.401119 +67.9892 0.677201 +72.9839 5.781204 +74.0151 4.760107 +75.0229 12.978786 +76.0181 3.388336 +76.0307 1.402639 +77.0385 25.376247 +78.0338 7.507336 +78.0464 17.982446 +79.0416 5.845582 +79.0542 6.847012 +80.0494 9.800283 +81.0335 2.030042 +81.0573 0.179185 +86.9997 0.313778 +87.0229 1.045791 +88.0181 1.249516 +88.0308 3.384455 +89.0386 33.493617 +90.0338 6.558604 +90.0464 4.132188 +91.0417 4.106018 +92.0495 2.268802 +93.0573 0.680362 +94.0414 0.655436 +95.0491 34.657442 +96.0444 9.956824 +96.984 0.881792 +98.9996 3.561877 +100.0075 0.605545 +101.0028 0.292149 +102.0338 1.875628 +103.0416 0.848388 +104.0494 100 +105.0447 25.017828 +105.0573 12.784553 +106.0651 10.298742 +108.0443 0.830506 +108.984 0.649208 +110.9997 0.339407 +111.0314 0.858731 +112.0074 0.601611 +113.0152 2.836991 +114.0105 1.37001 +114.0339 2.058432 +115.0416 1.953748 +116.0494 3.320594 +117.0573 6.683667 +118.0525 1.349492 +120.0444 0.603868 +122.0599 0.201234 +122.9995 2.045998 +124.0075 0.239713 +125.0028 0.652271 +126.0106 0.289888 +127.0182 1.618608 +129.0099 0.181873 +129.0448 0.577501 +130.0401 1.667573 +130.0526 0.148475 +131.0604 19.66922 +132.0682 10.905333 +134.06 1.053262 +138.0106 1.511795 +139.0057 0.714655 +140.0261 14.977166 +144.0557 0.523796 +150.0102 0.171792 +151.0185 1.134142 +153.0216 0.187468 +160.979 0.162531 + +# SampleName = Dimoxystrobin +# InChI = InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) +# InChIKey = WXUZAHCNPWONDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1703 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001100000000010011110100001000001110110001010010111100000000001001111110111111111111111111000000000000000000000000000 +53.0386 0.112914 +58.0287 100 +62.015 0.310416 +63.0229 3.747397 +64.0181 0.145959 +65.0386 2.146728 +66.0464 0.413237 +77.0384 0.424608 +78.0464 0.266676 +79.0541 0.785607 +81.0335 0.123466 +89.0385 78.597438 +90.0338 2.678867 +90.0464 3.118679 +91.0542 3.779307 +93.0697 0.116459 +95.049 0.486344 +103.0541 0.238588 +104.0494 0.437374 +105.0446 0.256307 +105.0699 0.269244 +107.049 0.509092 +115.0414 0.417675 +116.0494 98.323772 +117.0572 8.804583 +118.0651 0.934854 +119.0367 0.434869 +121.065 0.488905 +128.0495 0.414602 +130.0651 0.147686 +131.0604 0.146314 +132.0444 0.624814 +133.0524 0.113543 +134.06 4.323527 +135.0802 0.262783 +145.0761 0.932716 +146.0599 0.280004 +148.0756 0.325522 +152.0619 0.138171 +153.0695 0.221064 +165.0699 0.962225 +166.0774 0.240167 +167.0729 0.220554 +167.0853 0.259984 +177.0699 0.137311 +178.0777 2.725391 +179.0853 0.622034 +180.0807 4.716795 +181.0881 0.144736 +190.0647 0.127573 +191.0853 0.114447 +192.0802 0.44608 +193.0884 0.676551 +194.0963 2.390189 +195.1037 0.301671 +202.0774 0.131801 +203.0731 0.12493 +204.0808 0.463941 +206.0596 0.137285 +206.0961 0.338051 +207.0804 0.117594 +208.0755 0.384493 +220.0758 0.486409 +222.0911 0.378057 +223.0991 0.692919 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +50.0149 0.318742 +51.0228 0.381695 +53.0021 0.331332 +57.0699 65.708564 +59.0491 4.066316 +65.0385 2.240883 +69.0699 0.221993 +71.0855 6.443832 +74.0964 0.244979 +76.0305 0.756224 +79.0543 0.719447 +81.0697 0.238559 +87.0441 4.260477 +89.0709 0.230731 +95.0858 0.171879 +97.0649 0.170885 +101.0597 3.706158 +107.0857 0.202278 +109.0648 0.212715 +117.0909 0.240092 +119.0857 0.189481 +121.0282 0.219798 +123.0438 0.237689 +123.0803 0.245352 +123.1168 0.276414 +159.1171 0.270119 +161.0962 0.289916 +201.0458 0.219632 +219.0569 4.296136 +279.0934 100 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.1085 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +91.0552 4.41685 +102.0349 100 +107.0502 5.873814 +116.0506 62.406387 +120.0454 1.863891 +131.0372 1.27028 +146.0248 8.987811 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03101599997989979 +# MSLevel = MS2 +# IonizedPrecursorMass = 530.1911 +# NumPeaks = 249 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +50.0151 62.957009 +51.0229 46.773997 +52.0182 7.802359 +52.0307 2.301031 +53.0022 5.288524 +53.0135 2.491918 +53.0386 18.300183 +54.0338 8.220746 +55.0179 1.910515 +55.0416 0.751862 +56.0495 5.072028 +57.0135 10.402581 +61.0072 8.547847 +62.0151 39.57396 +63.0229 100 +64.0182 8.924405 +64.0307 5.203116 +65.0022 5.965997 +65.026 5.60946 +65.0386 31.676373 +66.0464 5.477776 +67.0417 1.852251 +67.0542 0.373504 +68.0495 0.549891 +68.9946 5.603292 +74.0151 25.571338 +75.004 11.94552 +75.0229 88.114685 +76.0181 37.745397 +76.0307 17.564591 +77.0385 34.519551 +78.0338 53.708086 +78.0464 3.149079 +79.0416 10.974991 +79.0542 2.198616 +80.0368 0.536851 +80.0494 3.101693 +81.0135 9.266763 +81.0335 5.585196 +81.0447 6.352706 +82.0212 0.567761 +82.0525 0.366256 +83.029 3.896683 +83.0603 0.731229 +86.015 5.851781 +87.0103 2.419315 +87.0229 15.058554 +88.0122 2.472769 +88.0182 16.906502 +88.0307 14.578783 +89.026 5.785176 +89.0386 70.585297 +90.0339 12.727596 +90.0464 11.300121 +91.0416 8.015209 +91.0542 11.358405 +92.0368 0.768579 +92.0494 5.62058 +93.0135 3.143151 +93.0448 0.391113 +93.0573 0.534755 +94.0413 1.701377 +95.0491 51.17955 +96.0372 2.814144 +96.0443 49.353845 +98.0151 4.054634 +99.0041 4.460001 +99.0229 8.48719 +100.0181 12.616489 +101.0198 3.032982 +101.0261 1.385345 +101.0386 2.936526 +102.0338 31.579976 +102.0463 8.395513 +103.029 4.426387 +103.0416 8.057228 +103.0543 0.787341 +104.0494 38.417804 +105.0447 40.435319 +106.0651 3.119779 +107.0291 5.818132 +108.0244 1.748492 +109.0447 1.68103 +110.0601 1.266053 +111.0043 0.677092 +111.0232 0.687951 +111.0315 3.821006 +112.0119 2.146862 +113.0196 2.803587 +113.0386 9.550565 +114.0338 27.808307 +114.0463 2.456976 +115.0416 11.052855 +115.0542 5.242372 +116.0369 3.927975 +116.0495 9.814296 +117.0448 1.374688 +117.0572 11.845142 +118.0524 3.2973 +118.0651 2.166598 +119.0491 1.790025 +119.0604 0.586213 +120.0207 0.618266 +120.037 1.643529 +120.0443 10.240006 +121.0396 5.496483 +122.0401 1.652697 +123.0229 3.004299 +123.0352 5.273301 +124.0182 3.144656 +125.0197 16.549434 +125.0385 4.263747 +126.0276 1.414766 +126.0339 2.545483 +126.0465 3.220233 +127.0291 0.812815 +127.0356 2.47296 +127.0416 4.368193 +127.0541 0.606159 +128.0494 9.684698 +129.0447 34.571822 +130.04 25.962015 +130.0527 1.366237 +131.0296 2.393766 +131.0604 9.75041 +132.0181 2.412559 +132.0246 1.441152 +132.0442 1.705239 +132.0569 0.840485 +133.0263 0.328094 +133.0521 0.700083 +134.0476 0.518179 +134.0598 2.497912 +137.0386 8.7668 +138.0338 10.074316 +139.0228 1.909893 +139.036 0.788555 +139.0417 6.127303 +139.0541 5.811948 +140.0306 4.878638 +140.0369 2.05515 +140.0494 13.527144 +141.026 3.353994 +141.0448 1.732578 +141.0573 1.359982 +142.0525 6.413899 +143.0102 0.819229 +143.0484 2.804926 +143.0604 2.069238 +144.0446 0.558272 +144.0555 1.453199 +144.0684 0.544379 +145.026 6.41723 +145.0758 0.664283 +146.0401 1.435003 +146.06 1.860777 +147.0354 2.69907 +147.0552 3.522618 +148.0305 2.061269 +148.0558 0.606646 +149.0193 0.410527 +149.0387 2.616221 +150.0338 3.316449 +150.0463 7.514599 +151.0418 3.958268 +152.0495 5.569698 +152.0623 1.617936 +153.0385 1.332744 +153.0445 7.418579 +153.0572 2.582467 +154.0401 5.135684 +154.0526 1.535171 +155.0604 7.063051 +156.0556 4.916324 +157.0522 8.170958 +159.0552 1.327412 +162.0338 12.019934 +163.0417 11.662451 +163.0541 4.969121 +164.0494 40.930542 +165.0448 9.552541 +165.0573 4.202353 +166.0461 2.015919 +166.0525 6.455166 +167.0481 2.313103 +168.0443 4.205463 +168.0558 1.67614 +168.0682 0.853725 +169.0395 0.57703 +169.0523 0.39829 +169.0645 4.520371 +170.0602 5.186003 +171.0554 2.216516 +172.0366 0.378599 +173.051 0.783645 +175.0416 4.452553 +176.0307 0.446428 +177.0448 10.524365 +178.0525 3.030008 +179.0604 9.420074 +180.0555 2.239552 +181.052 5.22872 +182.0717 0.399804 +183.0553 2.160158 +186.0424 0.608862 +188.0495 7.536176 +189.0447 41.24867 +190.0525 10.10012 +190.0651 2.889717 +191.048 4.874365 +191.0602 11.468493 +191.073 1.111764 +192.0556 3.338752 +192.068 6.979188 +193.0637 3.948096 +194.0599 8.579142 +195.0317 2.425594 +195.0553 13.426159 +197.0705 0.37403 +202.0525 5.135463 +203.0604 12.36659 +204.0556 17.023617 +204.0677 1.541671 +205.0512 0.605703 +205.0764 2.499356 +206.0712 5.34914 +207.0557 5.562611 +207.0657 0.655812 +207.0786 0.475016 +208.0632 3.000924 +209.071 1.497781 +216.0555 10.476492 +217.0635 17.860094 +218.0713 3.348703 +222.0664 2.055065 +228.0557 5.032586 +229.0506 1.73821 +229.0634 5.833199 +230.0714 21.315345 +231.0666 2.535537 +231.079 2.976699 +234.066 6.545478 +242.059 6.068602 +242.0705 0.665577 +243.0666 11.643682 +244.0744 8.552295 +255.0666 18.348401 +256.0743 19.498764 +257.0821 40.59685 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046120000035898556 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1598 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +50.0152 41.835384 +51.023 60.462638 +52.0182 0.682365 +52.0308 0.502616 +53.0022 6.656815 +53.0386 25.954492 +53.9975 2.000518 +54.0101 0.213043 +54.0339 1.075659 +54.0465 0.282488 +55.0179 9.838516 +55.0542 1.8325 +62.0151 0.624127 +63.023 6.568474 +64.0308 2.89558 +65.0386 100 +66.0464 11.974827 +67.0417 0.713771 +67.0543 2.069681 +67.9893 2.201171 +68.0131 1.391961 +68.0495 0.57184 +68.9971 0.861573 +74.0151 0.280303 +75.0229 2.941346 +76.0182 0.123108 +76.0307 0.294628 +77.0386 71.794501 +78.0088 0.518221 +78.0338 3.122363 +78.0464 5.491065 +79.0417 1.060801 +79.0542 3.716598 +80.0257 0.17072 +80.0495 1.343246 +81.0335 3.178139 +89.0386 6.42506 +90.034 0.236557 +90.0465 2.125038 +91.0418 1.253901 +91.0543 15.04083 +92.0258 0.813353 +92.0495 9.777315 +93.0336 0.614756 +93.0574 9.980789 +94.0414 3.209467 +94.0652 4.171585 +95.0492 73.191984 +96.0444 1.610229 +96.0809 0.153288 +101.0387 0.304759 +102.0339 0.684852 +102.0465 0.677376 +103.0543 2.203741 +104.0495 8.235654 +105.0448 55.27729 +106.0288 0.316375 +106.0526 0.321487 +106.0652 2.28811 +109.065 0.254352 +111.0441 0.15878 +113.0386 0.675761 +115.0542 3.903979 +116.0496 0.788298 +117.0573 4.510594 +118.0652 7.181446 +119.0493 0.176083 +120.0444 0.158039 +127.0544 0.158076 +128.0495 1.349529 +128.062 0.998494 +129.0448 1.233668 +130.0401 1.206392 +130.0653 4.341088 +131.0604 0.277679 +132.0445 0.293294 +133.0524 0.580953 +139.0543 2.228186 +140.0496 1.770092 +143.0733 0.155278 +144.0809 0.59446 +145.0648 0.200036 +146.0604 0.328615 +152.0623 0.600736 +154.0651 0.84176 +155.0604 0.703392 +164.0498 0.178701 +166.0652 1.551884 +167.073 1.91168 +168.0813 0.131061 +179.0601 0.183611 +181.0761 5.369751 +205.0759 0.664585 +206.0835 0.186139 + +# SampleName = Fenthion-sulfone +# InChI = InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 +# InChIKey = ZDHYERRNXRANLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02820999992536599 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0171 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100100000100000001000000100001000000001000100000110000000000101100100000100011011010111010000101101111000000000000000000000000000 +62.0184 0.285153 +77.0383 0.100621 +78.9942 2.341611 +79.0541 0.616508 +91.0541 3.891071 +93.01 0.260287 +94.9618 0.125078 +104.062 6.35245 +105.0698 13.000805 +107.049 0.503454 +109.0046 2.599701 +110.9661 0.256132 +121.0106 0.227391 +121.0647 0.651299 +122.0184 0.339704 +122.0725 0.541906 +123.0262 2.272056 +123.0442 0.320756 +124.034 0.484434 +124.982 75.161803 +127.0154 51.859199 +135.0256 0.179891 +136.0341 2.826106 +136.0518 0.429312 +137.0419 44.908507 +138.0496 1.195287 +139.0156 0.299453 +139.0211 4.263 +141.0309 0.265842 +142.9926 70.333854 +151.0208 0.116126 +152.9827 0.293824 +153.0367 0.117893 +154.0446 0.316827 +154.9982 2.025282 +157.0083 2.313192 +166.9983 0.408665 +168.006 0.342433 +168.9869 0.394508 +169.0317 0.43986 +169.9853 1.00173 +185.0089 1.583185 +185.0268 0.378834 +185.0362 1.688412 +197.0378 0.667145 +199.0518 2.58555 +200.0054 17.977304 +201.0038 1.612886 +201.0133 5.297999 +201.0579 3.277082 +202.9926 0.390688 +215.0293 0.530686 +215.0469 0.373476 +216.0005 2.204582 +217.0083 1.616587 +217.0351 27.752824 +217.0624 4.362716 +219.0239 2.931052 +230.9699 0.880209 +231.0237 0.553313 +232.0317 37.374572 +233.0395 33.441027 +234.9646 0.108946 +246.9646 5.147894 +247.0551 8.365704 +248.0266 0.573354 +248.9802 4.249863 +264.9748 1.464326 +278.9908 34.317786 +297.0014 63.115996 +311.0169 100 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1197 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +65.9984 0.136239 +128.0506 0.309479 +153.0459 0.640725 +155.0618 0.204753 +168.0571 0.236783 +183.0564 4.62522 +195.0567 0.138635 +208.0517 46.944957 +222.0675 100 +223.0753 98.332742 +224.0832 0.315202 +236.083 27.934467 +251.1062 0.250965 + +# SampleName = Phenylbutazone +# InChI = InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 +# InChIKey = VYMDGNCVAMGZFE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018800000134433503 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1452 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010001000000001000010010000010010111100000000000010101111101110110100000101110000111101101000111011111111000000000000000000000000000 +52.0191 0.362813 +67.0553 0.135618 +77.0397 0.496612 +80.0268 0.521065 +80.0506 4.065029 +82.0662 7.274519 +83.0499 0.21826 +92.0506 100 +93.0344 0.357316 +94.0661 0.41777 +95.0502 11.367448 +102.0349 0.509299 +116.0506 0.774407 +118.03 0.360152 +118.0663 1.856255 +120.0453 0.398744 +121.0293 0.561581 +131.0377 82.08399 +132.0455 2.312425 +132.0818 2.946564 +142.0662 0.652032 +144.0455 4.300494 +155.0742 9.641027 +156.0818 0.835828 +157.0533 9.771337 +158.0975 8.903062 +160.1132 7.218694 +161.0969 0.130877 +166.0662 0.467699 +168.0819 10.74071 +170.0975 17.29605 +171.0687 0.361315 +176.1081 0.785824 +186.0562 0.118036 +186.0922 1.066136 +187.0513 3.209617 +188.1081 4.438612 +193.0769 0.113652 +204.103 0.461318 +206.0847 1.082341 +209.0719 0.174543 +279.1503 1.621492 +307.1445 0.126009 + +# SampleName = Profoxydim +# InChI = InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3 +# InChIKey = NZYQPWCHQXECMD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01881600002207051 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.1668 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000001000000000001000000001000010000000000010001001011000100001000011111100100111001110010101111100100010101111001010111010011111111111111111111111000000000000000000000000000 +57.0345 0.22072 +58.9961 0.307436 +69.0346 1.306438 +95.0139 0.435127 +101.0429 1.198464 +107.0502 0.12278 +109.0294 0.604578 +110.061 0.297476 +123.0815 0.144828 +126.0923 0.326866 +126.9955 42.255276 +134.0246 1.872908 +136.0402 0.131721 +140.0541 0.132812 +162.056 0.13135 +165.0795 0.134 +167.0534 0.816175 +169.0692 5.899195 +176.0719 0.178377 +178.0873 0.549152 +192.0487 0.751505 +194.0642 0.558485 +194.082 0.193505 +208.0802 0.123776 +211.0797 1.032209 +236.0749 100 +238.1265 0.432229 +252.1061 1.200858 +264.1057 0.447919 +278.122 0.559167 +280.1375 12.315068 + +# SampleName = Imazaquin +# InChI = InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) +# InChIKey = CABMTIJINOIHOD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.015404000009766605 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1197 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010000000010011110010001000010100001011111011100010000110101111110111100101111111111000000000000000000000000000 +65.9985 100 + +# SampleName = 3,4-Methylenedioxy-N-ethylamphetamine (MDEA) +# InChI = InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 +# InChIKey = PVXVWWANJIWJOO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 208.1332 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000110000000000001000110011001101111110001011000001000000011000001000111111011111111111000000000000000000000000000 +72.0807 7.156341 +77.0383 0.155785 +105.0698 2.557812 +133.0647 6.540551 +135.0439 7.100808 +148.0514 0.101804 +151.0753 0.158698 +163.0751 100 +208.1331 14.477047 + +# SampleName = Oxolinic acid +# InChI = InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) +# InChIKey = KYGZCKSPAKDVKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015480000001844019 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.071 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000001000010000001000000000000001001100000010100010000001111110001000100111000001111001100000001111110011110101011111111111111000000000000000000000000000 +244.0604 17.875796 +262.0709 100 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +51.0228 0.27706 +52.0182 0.104489 +53.0022 4.44001 +53.9974 1.01052 +57.0697 0.101541 +66.0337 0.293136 +67.9893 0.443805 +71.0291 0.450656 +73.0083 1.044166 +74.015 0.287719 +75.0228 2.334064 +78.0087 0.315262 +79.0177 0.169602 +93.0209 0.293832 +94.0287 1.402781 +95.029 1.084845 +101.0196 0.738916 +113.0396 2.276674 +114.0349 0.2004 +121.0285 0.171714 +121.0396 0.185667 +123.0352 5.033472 +125.0196 0.78736 +126.0274 0.182987 +133.0447 1.222545 +140.0493 0.731088 +141.0572 4.134049 +143.03 0.667232 +145.0259 100 +149.0232 0.468983 +160.0556 0.217622 +163.0363 2.724076 +164.0433 0.179592 +166.0466 0.182594 +168.0442 0.184428 +169.052 0.422519 +170.0399 0.498833 +170.0525 0.182433 +171.0479 0.275301 +172.0556 0.216445 +173.0321 18.767679 +181.0459 0.407659 +182.034 0.448474 +183.0416 12.62082 +184.0368 0.20595 +188.0505 3.909662 +189.0383 0.18435 +190.0462 20.330349 +191.0414 1.868683 +196.0369 0.699931 +197.0509 0.716247 +198.0348 0.216172 +198.046 0.33308 +208.0572 0.316664 +209.0448 0.168592 +210.0525 18.1303 +212.0314 0.56146 +215.0614 0.183713 +218.0412 2.831225 +219.0411 0.16451 +238.0473 53.003518 +243.056 0.206963 +256.058 1.687507 +260.0744 0.353965 +261.0821 0.22225 +289.0769 0.797291 +291.073 0.104735 +359.0795 0.438576 + +# SampleName = 2-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = YCMLQMDWSXFTIF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.023528000014039208 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0281 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +61.9706 46.486349 +63.9624 100 +77.9655 4.140161 +78.9733 6.134504 +79.9574 0.911437 +79.9811 0.234019 +80.9651 0.278989 +93.9604 3.696425 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.043672000003880385 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.2632 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +50.0151 3.127821 +51.0229 12.518568 +53.0022 6.487086 +53.0386 34.455464 +53.9974 2.838597 +55.0178 3.400769 +55.0542 6.605629 +57.0699 14.279686 +65.0385 8.009548 +66.0463 1.255324 +67.0542 1.753187 +67.9892 0.497985 +71.0854 0.687999 +77.0385 20.97685 +78.0464 3.916516 +79.0542 81.099195 +81.0335 3.22764 +81.0698 7.134775 +91.0542 75.406968 +92.062 4.278599 +93.0699 8.889741 +94.0412 2.429504 +95.0491 75.617837 +103.0542 27.306631 +104.062 1.684688 +105.0447 58.174053 +105.0699 69.523862 +106.0776 1.070439 +107.0491 34.675397 +108.057 0.457675 +109.0647 1.859937 +115.0542 7.018487 +116.062 1.543865 +117.0698 3.471412 +119.0492 0.595136 +119.0603 0.439268 +119.0855 3.673705 +120.057 1.354034 +120.0934 0.690898 +121.0648 15.002416 +128.062 1.952313 +129.0697 1.312603 +130.0776 0.44704 +131.0491 1.242435 +131.0853 0.655376 +132.0569 1.992806 +133.0648 100 +134.0725 0.677108 +147.0804 5.854052 +148.0884 0.507792 + +# SampleName = 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol +# InChI = InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 +# InChIKey = ZWWRREXSUJTKNN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004327999988618103 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.2486 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000000001100000000000010001000111110100000001111011000000101011101011010010101101111000000000000000000000000000 +317.2483 100 + +# SampleName = Bromuconazole +# InChI = InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 +# InChIKey = HJJVPARKXDDIQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044536000075368065 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.9614 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000100001000010011000000001010110010001000000111100100100010101100000001110110011001010011000101000101011011110011111000000000000000000000000000 +70.04 16.935328 +72.9838 0.131119 +84.984 0.205835 +86.9633 0.105249 +89.0386 0.613536 +98.9997 0.916012 +108.9839 0.229509 +115.0545 0.133896 +118.9493 0.298675 +122.9997 6.00168 +124.0076 1.55943 +126.9945 0.165754 +128.0024 0.252378 +128.0623 0.395528 +129.07 1.695603 +132.9607 0.642553 +144.9606 0.275373 +149.0157 0.138976 +150.023 0.20158 +155.061 0.11034 +158.9764 100 +162.0232 0.789275 +162.971 0.289767 +163.0304 0.134326 +164.0386 0.367311 +172.9558 6.03183 +172.967 3.484835 +175.0312 0.162985 +182.9758 0.102386 + +# SampleName = Dimoxystrobin +# InChI = InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) +# InChIKey = WXUZAHCNPWONDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1703 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001100000000010011110100001000001110110001010010111100000000001001111110111111111111111111000000000000000000000000000 +58.0287 68.4537 +63.0228 0.171757 +89.0385 5.165966 +90.0339 0.129092 +91.0542 1.010462 +93.0698 0.143995 +116.0494 100 +117.0572 4.12268 +118.065 1.119142 +119.0365 0.194386 +121.0648 0.689911 +122.0726 0.313321 +123.0803 0.133122 +132.0446 0.129073 +133.0522 0.161046 +134.06 5.356075 +135.0804 0.660142 +144.0443 0.181397 +145.076 0.662138 +146.0599 0.24718 +146.0838 0.143001 +148.0756 0.988368 +149.047 0.222824 +160.0755 0.130312 +161.0469 0.246501 +174.0785 0.129081 +178.0776 1.024511 +179.0853 0.132531 +180.0807 1.369327 +181.0882 0.244166 +182.0966 0.230944 +193.0885 0.128368 +193.101 0.740062 +194.0963 0.760359 +195.1042 1.446888 +196.112 0.158057 +205.0882 0.129424 +208.0757 0.245484 +208.112 0.190242 +210.1277 0.137914 +220.1119 0.198419 +221.0959 0.393165 +221.1196 0.125247 +222.0913 0.23217 +222.1034 0.374953 +223.0992 4.249273 +236.1066 0.143809 +238.1223 0.129846 +249.0911 0.146828 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +50.0151 1.535838 +51.0041 3.150257 +51.0229 0.972655 +53.0022 5.804105 +53.9974 0.855197 +55.0179 0.124499 +57.0135 5.753936 +61.0073 0.483469 +62.0151 0.356403 +63.0229 1.351253 +64.0182 0.362911 +65.026 0.784695 +65.0385 1.328931 +66.0338 0.333952 +67.9892 0.245398 +68.9946 8.942103 +69.0134 1.850246 +71.0291 2.826953 +74.0151 23.755833 +75.004 22.818526 +75.0228 100 +76.0306 0.529285 +77.0197 0.378407 +78.0087 0.11289 +79.0178 0.927608 +81.0135 3.688092 +83.029 1.060219 +85.0072 0.115619 +87.0228 0.553847 +88.0307 0.75544 +89.0022 0.243903 +89.0385 0.552635 +90.0465 0.234574 +92.9947 0.538505 +93.0136 0.31777 +93.0335 0.455108 +94.0215 0.110731 +95.0103 4.417697 +95.0291 15.663094 +98.0151 0.241867 +99.004 6.799843 +99.023 0.822411 +101.0022 0.393116 +101.0197 0.864757 +105.0134 0.928635 +107.0291 1.24473 +111.044 0.375261 +113.0396 19.088032 +114.0277 0.572404 +114.0337 0.418488 +114.0465 0.589327 +115.0353 0.354359 +115.0545 0.161883 +117.0135 0.70614 +118.0414 0.135707 +119.0103 5.077746 +122.015 1.169306 +123.023 3.421775 +123.0352 37.350978 +124.0182 0.966748 +124.0324 0.31757 +125.0197 20.61469 +131.0293 0.144999 +132.037 0.260015 +132.057 0.29924 +133.0447 3.578629 +134.04 0.214429 +140.0494 3.090244 +143.0293 1.999164 +144.037 0.320429 +145.0259 21.881473 +151.0355 0.261161 +158.04 0.274526 +161.0397 0.45291 +162.0275 1.226822 +164.043 0.10806 +171.0365 0.405339 +182.0336 1.038985 +188.0508 0.101934 +189.0384 0.554804 +190.0467 0.104949 +191.0411 0.322806 + +# SampleName = Dimoxystrobin +# InChI = InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) +# InChIKey = WXUZAHCNPWONDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.1703 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001100000000010011110100001000001110110001010010111100000000001001111110111111111111111111000000000000000000000000000 +50.0151 0.249718 +53.0022 0.296515 +53.0385 0.20098 +58.0287 60.296711 +61.0072 0.203086 +62.015 0.923248 +63.0229 22.137774 +64.0181 1.233123 +65.0385 5.072371 +66.0337 0.217421 +66.0463 0.703995 +77.0385 0.668737 +78.0464 0.274405 +79.0541 0.709155 +81.0336 0.381002 +88.0181 0.671652 +88.0306 0.220734 +89.0385 100 +90.0338 6.336224 +90.0464 5.898499 +91.0542 2.579662 +95.0491 1.049038 +103.0541 0.307071 +104.0493 0.568817 +105.0446 0.558641 +107.049 0.315645 +114.0337 0.216931 +115.0415 0.402076 +115.0541 0.200609 +116.0494 22.92134 +117.0572 3.306759 +118.0651 0.293564 +128.0496 0.427974 +130.0651 0.117237 +132.0444 0.209722 +134.06 0.812334 +139.054 0.127542 +141.0699 0.11298 +145.0759 0.117158 +146.0602 0.364668 +152.062 1.704055 +153.0697 0.466037 +165.0699 2.37169 +167.0729 0.311482 +167.0855 0.20506 +169.0648 0.249874 +176.062 0.49258 +177.0695 0.555464 +178.0654 0.12046 +178.0776 2.253579 +179.0851 0.196562 +180.0807 1.904306 +189.0699 0.373703 +190.0649 0.252696 +191.0727 0.479998 +191.0854 0.120511 +192.0808 0.591304 +193.0887 0.680379 +194.0964 0.532774 +202.0776 0.319135 +204.0805 0.491814 +220.0755 0.268486 + +# SampleName = Profoxydim +# InChI = InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3 +# InChIKey = NZYQPWCHQXECMD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01881600002207051 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.1668 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000001000000001000010000000000010001001011000100001000011111100100111001110010101111100100010101111001010111010011111111111111111111111000000000000000000000000000 +126.9953 0.75734 +236.0739 0.921347 +280.1373 0.921457 +336.164 0.165128 +464.1662 100 + +# SampleName = Fenthion-sulfone +# InChI = InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 +# InChIKey = ZDHYERRNXRANLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02820999992536599 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.0171 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001001000100111100100100000100000001000000100001000000001000100000110000000000101100100000100011011010111010000101101111000000000000000000000000000 +91.054 0.144286 +109.0049 0.15628 +124.9819 3.445273 +127.0154 0.538703 +137.0419 1.542469 +142.9926 2.786515 +154.9981 0.10782 +185.0087 0.125323 +201.058 0.123686 +217.0351 0.89753 +217.0625 0.29328 +232.0316 1.384823 +233.0396 1.63961 +247.0552 0.38342 +248.0267 0.117492 +278.9907 1.56141 +297.0015 1.711061 +311.0168 100 + +# SampleName = Nilotinib +# InChI = InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) +# InChIKey = HHZIURLSWUIHRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03101599997989979 +# MSLevel = MS2 +# IonizedPrecursorMass = 530.1911 +# NumPeaks = 194 +# MolecularFingerPrint = 000000000000000000000000100000000000000001000000000000000000010010000000001011110010100000010001010000000110010100001011110011000010111010100101100111100001110111111000000000000000000000000000 +50.0151 0.236403 +51.0228 0.197698 +53.0386 0.585569 +54.0338 0.132831 +56.0495 0.811445 +63.0229 0.222444 +65.0386 1.071879 +77.0384 0.516542 +78.0337 1.061012 +79.0416 0.455656 +79.0542 1.077288 +80.0494 0.40183 +81.0446 0.226691 +82.0525 0.106921 +83.0602 0.333853 +89.0385 2.275377 +90.0338 0.164119 +90.0464 0.243505 +91.0417 0.275384 +91.0542 2.146116 +92.0494 0.773421 +93.0572 0.1677 +95.0491 1.565577 +96.0443 1.204137 +102.0338 0.213211 +102.0464 0.438108 +103.0415 0.294463 +103.0542 0.693622 +104.0494 9.001 +105.0447 2.345906 +106.0525 0.13092 +106.065 1.449584 +107.0729 0.440427 +110.06 0.305591 +114.0337 0.519549 +115.0416 0.788843 +115.0541 0.200139 +116.0369 0.170095 +116.0494 2.813958 +117.0446 0.107935 +117.0572 1.161732 +118.0524 0.657938 +118.065 0.413257 +119.0491 0.108622 +119.0605 0.466713 +120.0443 0.427403 +121.0396 0.115484 +126.0276 0.143546 +127.0352 0.155849 +128.0494 0.753018 +129.0446 2.141607 +129.0571 0.35418 +130.0399 0.821799 +130.0525 0.534881 +130.0651 1.35771 +131.0603 6.836146 +132.0681 0.847298 +133.0262 0.117629 +133.0521 0.116102 +133.0759 0.212483 +134.0473 0.525058 +134.0598 0.529475 +135.0554 0.108954 +139.0227 0.209023 +140.0495 0.304657 +141.0446 0.125079 +142.0525 3.223863 +143.0477 0.362748 +143.0603 0.637439 +144.0443 0.124499 +144.0558 0.215083 +144.0682 0.840892 +145.0257 0.314925 +145.0636 0.178122 +145.0759 0.661955 +146.06 0.542314 +146.0714 0.140278 +147.0551 0.950807 +147.0673 0.221468 +148.0555 0.398801 +149.0708 0.294152 +151.0354 1.319079 +152.0306 0.12715 +153.0385 0.84387 +155.0603 2.268741 +156.0555 5.0732 +156.0681 0.946304 +157.0261 0.105445 +157.0635 0.286708 +157.076 0.975958 +158.0402 0.39464 +158.0712 1.576672 +159.0552 0.159484 +160.0631 0.108192 +161.0207 0.340846 +162.0422 0.237656 +166.0463 0.298091 +166.0651 0.298386 +167.0477 0.123169 +167.0605 0.141199 +167.073 0.12619 +168.0556 0.118142 +169.0633 0.470322 +171.055 0.286065 +171.079 1.786496 +172.0368 0.468003 +172.0629 0.204168 +173.0443 0.116039 +173.0512 0.144721 +174.059 0.126576 +174.0661 1.637457 +175.0669 0.189982 +176.0819 0.143846 +178.0462 0.43869 +179.0603 0.222999 +180.0491 0.120117 +180.0557 0.162538 +180.0682 0.170499 +180.0805 0.305474 +181.0634 0.215848 +181.0757 0.229473 +182.0712 1.149138 +183.0666 0.111551 +183.0791 0.636424 +186.016 0.173365 +186.0524 0.325922 +187.0486 0.190651 +190.065 0.331335 +191.0606 0.241682 +191.0728 0.306026 +192.0681 1.200828 +193.0567 1.190182 +193.0638 0.246826 +193.076 0.632726 +194.0715 0.510316 +195.0803 0.468857 +196.0368 0.113967 +196.0569 0.161973 +197.0451 0.202838 +198.0524 0.901844 +199.0478 0.288666 +200.0553 0.382664 +201.0398 0.148301 +201.0529 0.136822 +205.0574 0.130184 +205.076 0.755188 +206.0714 0.661665 +207.0792 0.569163 +207.0917 0.705606 +208.0869 1.745302 +210.04 0.115971 +213.027 0.158108 +213.0634 1.224778 +214.0712 1.779683 +216.0682 0.500617 +217.0635 0.212308 +217.0761 0.621202 +218.0713 2.141882 +218.0837 0.819606 +219.0792 3.904766 +219.0915 0.666804 +220.0868 3.075941 +221.0516 0.240116 +221.0823 0.478547 +221.0948 0.600355 +223.0474 0.313426 +224.0554 0.105108 +225.0519 0.114857 +225.0636 0.266432 +230.0709 0.356872 +231.079 0.281021 +232.0869 2.790855 +233.0822 0.533371 +233.0948 2.279426 +234.0899 0.407332 +234.1024 3.720583 +240.0741 0.191671 +241.0827 0.245885 +242.0711 0.183831 +242.0897 0.171612 +243.0791 1.222754 +244.0743 5.143736 +245.0823 16.864107 +245.0941 1.031746 +246.09 15.902077 +247.0977 1.74175 +257.082 0.887087 +258.0899 2.425279 +259.0977 100 +260.1056 6.361788 +261.1133 4.718265 +268.0688 0.148293 +272.0931 0.130933 +278.0798 0.168858 + +# SampleName = Oxadiazon +# InChI = InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +# InChIKey = CHNUNORXWHYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023795999936737644 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0767 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001000000011001010010001000010111100000100110010110001011111101100000111010001111010111010101111111111000000000000000000000000000 +57.0697 0.452886 +219.9563 5.428293 +267.053 0.358049 +285.0639 0.341557 +303.0297 100 +321.04 0.205228 +335.0557 0.395273 +345.0767 41.58836 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +50.0151 1.162713 +51.0041 3.412802 +51.0229 0.562571 +53.0022 4.295921 +53.9974 0.659862 +57.0135 6.747329 +59.0291 0.107097 +61.0073 0.835871 +62.0151 1.247009 +63.0229 2.407538 +64.0181 0.571868 +65.0022 0.321345 +65.026 0.255876 +65.0385 0.873082 +68.9946 13.624486 +69.0134 4.077994 +71.0291 0.752464 +74.015 49.994828 +75.004 24.872707 +75.0228 100 +76.0181 0.116905 +76.0306 0.437529 +77.0196 0.180588 +79.0177 0.212187 +81.0135 3.42536 +83.0291 1.09855 +85.0072 0.34446 +86.015 0.487857 +87.0229 1.140752 +88.018 0.216495 +88.0307 0.663237 +89.0022 0.438661 +89.0384 0.465723 +92.9946 1.069908 +93.0136 0.383533 +94.0213 0.245295 +95.0102 2.033323 +95.0291 5.839461 +98.0151 0.698631 +99.004 6.754668 +99.0228 0.56572 +100.0181 0.230102 +101.0021 0.100305 +101.0197 0.372164 +105.0135 0.944033 +107.029 0.969879 +113.0395 5.30558 +114.0274 0.298115 +114.0338 0.404741 +117.0134 0.498689 +119.0103 1.81113 +122.015 2.228961 +123.0229 1.895889 +123.0352 9.40521 +124.018 0.457541 +125.0197 5.227765 +131.0289 0.332592 +133.0447 0.773608 +138.0274 0.105901 +140.0494 0.835127 +143.0292 0.280407 +145.0259 1.685726 +151.0351 0.1073 +162.0273 0.538239 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +50.0151 0.572625 +51.0229 0.615184 +53.0022 1.381754 +53.0386 1.878069 +53.9974 0.164856 +55.0178 0.892072 +55.0542 0.611284 +57.0699 7.924686 +59.0491 0.685554 +62.9995 0.368819 +65.0386 100 +67.0542 0.562002 +68.997 0.366421 +69.0335 0.111204 +69.0698 0.205487 +71.0127 0.106901 +71.0855 0.145156 +74.0964 0.16201 +77.0385 1.206119 +79.0177 0.183681 +79.0542 0.938911 +80.0256 0.139531 +81.0334 0.191704 +83.049 0.534213 +87.0443 0.155847 +91.0543 0.560546 +93.0335 18.816799 +95.0045 2.600356 +95.0491 5.96011 +97.0076 0.100715 +98.0362 2.541123 +105.0334 0.203537 +105.0447 4.043942 +108.0204 0.160105 +110.0965 0.114655 +111.044 17.087158 +113.0151 0.165438 +115.0542 0.181933 +119.0856 0.102396 +121.0284 79.263111 +121.0396 49.688419 +122.0367 0.316915 +122.9992 0.148922 +125.0149 0.199929 +128.062 1.710569 +129.0699 1.345359 +133.0201 0.862804 +141.01 0.654044 +141.0698 0.544947 +152.062 0.203582 +153.0699 0.503778 +154.0776 0.922193 +170.0277 0.13041 +171.0357 2.159866 +173.0515 2.531643 +183.0359 1.773163 +201.0464 0.132024 +219.0571 2.894344 + +# SampleName = Flutriafol +# InChI = InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 +# InChIKey = JWUCHKBSVLQQCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04447600002777108 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1099 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000001010011100101100101011011110011111000000000000000000000000000 +70.0399 100 +71.029 0.155998 +75.0228 0.10132 +83.0291 0.110823 +91.0542 0.207199 +95.0289 0.212571 +109.0448 18.151818 +113.0397 0.77368 +123.0241 44.739868 +123.0352 2.775238 +137.0398 0.670919 +165.07 0.48392 +175.0544 0.109315 +193.0647 0.162774 +194.0527 0.265769 +195.0605 1.34842 +203.0607 0.109241 +214.0588 0.49676 +215.0667 0.835218 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +50.0151 12.720128 +51.023 25.568393 +53.0022 34.485479 +53.0386 1.837693 +53.9975 5.720772 +55.0543 0.649441 +62.0151 1.272619 +63.0229 5.06835 +65.0386 100 +68.9888 3.019115 +68.9971 0.507547 +74.0151 3.572933 +75.0229 2.902521 +77.0385 2.732249 +78.0464 1.126396 +89.0386 1.120624 +91.0543 2.016046 +92.0257 1.15237 +95.0046 0.29485 +95.0491 3.428057 +97.0075 0.587681 +102.0464 0.729863 +103.0541 0.34218 +105.0448 3.249897 +107.0046 1.814605 +115.0541 2.652788 +121.0397 0.309377 +128.0622 1.516195 +139.0544 0.440881 +152.0619 2.575637 +169.0648 0.523035 + +# SampleName = Flutriafol +# InChI = InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 +# InChIKey = JWUCHKBSVLQQCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04447600002777108 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1099 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000001010011100101100101011011110011111000000000000000000000000000 +50.0151 0.354984 +51.0229 0.222462 +57.0135 0.131065 +59.0292 0.115071 +70.04 100 +71.0291 1.621212 +74.0149 0.249659 +75.0229 2.490306 +79.0178 0.514455 +83.0291 2.827115 +89.0386 0.249671 +91.0542 0.246233 +93.0335 0.386684 +95.0291 1.740834 +99.0241 0.313355 +109.0449 22.436511 +111.0441 0.218084 +113.0397 8.956945 +123.0241 26.57055 +123.0353 25.163445 +124.0325 0.149729 +165.07 0.908072 +170.0526 0.151159 +174.0466 0.220278 +175.0544 0.422581 +183.0606 0.495893 +187.0553 0.343817 +193.0648 0.52952 +194.0527 1.539642 +195.0609 0.276177 +197.0511 0.198027 +203.0603 0.392549 +214.0589 1.235731 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.035 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +59.0138 33.410665 +93.0345 96.199268 +94.038 0.695767 +107.0503 0.737099 +121.0296 0.791132 +137.0244 100 +138.0278 0.891824 + +# SampleName = 2-Naphthoxyacetic acid +# InChI = InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) +# InChIKey = RZCJYMOBWVJQGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0703 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000010011000100110000000001011100001000001100011110001011110101001111000000000000000000000000000 +55.0542 0.200104 +67.0542 0.108612 +69.0698 0.164799 +77.0382 0.106982 +81.0698 0.118955 +83.0855 1.236184 +87.0441 0.10897 +93.0699 0.123388 +103.0542 0.232924 +107.0855 0.323148 +111.0439 0.103719 +111.0804 0.986086 +115.0542 0.434165 +127.054 1.026932 +128.0619 0.223587 +129.0699 19.385799 +135.0805 0.268449 +139.0754 0.524132 +143.0854 0.127948 +144.0571 0.119249 +145.0649 1.198942 +155.0605 2.532855 +157.0648 100 +175.0753 0.75246 +185.0598 0.683274 +203.0706 1.028359 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +50.0149 0.310483 +51.0228 0.618774 +53.0022 1.398024 +53.9974 0.269213 +55.0542 0.324788 +57.0699 100 +59.0491 6.240905 +62.9996 0.547141 +65.0383 3.383582 +67.0543 0.406122 +69.0699 1.018593 +71.0855 5.550553 +74.0965 0.427716 +76.0306 0.330488 +77.0385 0.256882 +79.0542 4.023019 +81.0699 0.385021 +87.0441 4.510311 +91.0541 0.261486 +93.0337 0.442295 +95.0856 1.103928 +97.0649 0.374334 +101.0598 2.329748 +105.0336 0.465807 +107.0853 0.344409 +109.1013 0.381294 +119.0858 0.476878 +121.0284 10.061466 +121.0396 1.528466 +123.0439 0.320184 +123.0801 0.532069 +123.1167 0.372635 +141.0098 0.272009 +159.1165 0.306208 +173.0519 0.487346 +201.0461 5.205431 +219.057 72.003617 +233.0723 1.66521 +279.0934 59.62024 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031259999957455875 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0959 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 5.402684 +65.0398 0.114553 +79.9574 100 +80.9651 1.518533 +91.0554 0.181266 +93.0346 0.856405 +117.0346 0.205545 +119.0503 4.530656 +155.9889 0.248922 +170.0044 0.351508 +183.0122 0.400441 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +50.015 0.131054 +51.0228 0.249405 +53.0022 0.94611 +53.0386 1.301466 +53.9975 0.107319 +55.0178 0.513902 +55.0543 0.349037 +57.0699 15.879896 +59.0491 1.371282 +62.9996 0.453771 +65.0386 37.057795 +67.0542 0.39755 +69.0335 0.15859 +69.0698 0.133182 +71.0127 0.120978 +71.0855 0.188514 +74.0963 0.179763 +76.0306 0.125604 +77.0385 0.58539 +79.0178 0.12923 +79.0542 0.994884 +80.0257 0.113682 +81.0698 0.180197 +87.044 0.623306 +91.0542 0.614989 +93.0335 13.534317 +95.0045 1.839798 +95.0491 3.235576 +98.0362 1.346005 +105.0336 0.158481 +105.0447 2.374656 +105.0699 0.38439 +108.0206 0.113899 +109.0649 0.13138 +111.0441 10.260043 +113.0153 0.13151 +121.0284 100 +121.0396 36.16415 +122.0367 0.135701 +122.9993 0.166147 +125.0151 0.146342 +128.062 1.074515 +129.0699 1.081486 +133.0202 0.582437 +141.01 0.929498 +141.0701 0.152965 +153.0696 0.12821 +154.0776 1.085786 +171.0358 2.301236 +173.0515 6.00244 +183.0357 1.671198 +201.0461 1.520491 +219.0571 14.993612 +233.0722 0.376789 + +# SampleName = PCP +# InChI = InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H +# InChIKey = IZUPBVBPLAPZRR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.027052000007188326 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.8397 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +199.8759 8.69019 +215.8707 3.882757 +227.8705 2.277491 +262.8399 100 + +# SampleName = Quinmerac +# InChI = InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +# InChIKey = ALZOLUNSQWINIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03217599999061349 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0316 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000110010101010000100000000101011000000010010100001100001000101101111111000000000000000000000000000 +140.0491 0.302837 +141.0572 0.313072 +149.015 0.245254 +176.0262 1.479434 +194.0368 1.027088 +204.0211 100 +222.0317 9.733001 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034736000003476875 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0495 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +65.0385 0.181225 +76.0305 0.116284 +77.0384 0.108051 +121.0281 0.185507 +133.0282 0.352405 +135.0436 0.15015 +149.0231 100 +163.0386 63.313635 +167.0336 0.275249 +181.0493 0.450219 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034736000003476875 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0495 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +51.0228 0.121624 +65.0383 0.506763 +76.0304 0.10194 +79.054 0.469209 +92.0255 0.112263 +93.0333 0.29596 +95.049 0.302641 +105.0334 0.176567 +105.0447 0.205697 +107.049 0.101849 +111.0438 0.125013 +121.0282 4.912645 +121.0394 0.661248 +133.0282 4.630242 +135.0438 3.966922 +149.0231 100 +163.0386 63.512299 +167.0337 0.227399 +181.0492 0.318476 + +# SampleName = 3,4-Methylenedioxyamphetamine (MDA) +# InChI = InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 +# InChIKey = NGBBVGZWCFBOGO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000011000000000001000010011000101110100001011000000000000011000001000101111011111111111000000000000000000000000000 +50.0151 7.105209 +51.0229 10.180005 +53.0385 24.414363 +55.0178 7.841108 +63.0228 0.219854 +65.0385 21.61937 +66.0462 0.663 +67.0541 0.809502 +68.997 0.157396 +77.0384 70.251915 +78.0463 1.337821 +79.0541 100 +81.0334 2.869532 +89.0384 1.908906 +90.0463 0.638455 +91.0541 4.074611 +93.0334 2.291522 +94.0412 0.803471 +95.049 69.433122 +102.0463 1.677288 +103.0541 58.470952 +104.0619 1.010761 +105.0334 8.894203 +105.0446 46.253334 +105.0697 34.994482 +106.0416 0.218662 +107.049 0.791936 +111.0438 0.823287 +115.0541 2.649451 +118.0411 0.210016 +121.0282 6.419354 +122.0361 1.09696 +131.0492 0.178337 +133.0646 1.067582 +135.0439 20.714603 +147.0439 8.131855 +148.0517 0.999427 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008487999991757533 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.123 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +54.0338 2.075681 +57.0447 6.036404 +61.0106 5.408018 +68.0242 0.699161 +68.0494 0.282197 +74.0058 0.103622 +78.0371 0.971071 +82.0399 6.741703 +83.0603 0.350463 +95.0603 100 +99.0664 26.043124 +100.0865 0.175747 +103.0323 2.102051 +117.048 36.366958 +125.0819 0.311825 +128.0276 1.612282 +131.0385 0.16576 +132.0589 0.538816 +142.0433 0.12469 +155.0635 0.245224 +159.0698 11.750303 + +# SampleName = Molinate +# InChI = InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 +# InChIKey = DEDOPGXGGQYYMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883600001586274 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.1104 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000010000000000000000000000000001000001000110100000000000100000100011101001100110000011000000011000000001101001111010110011000000000000000000000000000 +53.0023 0.275674 +53.0386 1.679276 +55.0542 100 +56.0131 0.181769 +56.0495 1.03468 +57.0573 0.291277 +58.0287 0.202454 +58.0651 0.19711 +67.9893 0.140684 +69.0699 1.2905 +70.0651 5.978393 +79.0542 0.866892 +81.0699 4.246399 +82.0652 0.165522 +83.0491 0.97192 +83.0855 15.161599 +84.0444 0.331007 +84.0808 1.135494 +89.0055 0.16918 +96.0807 0.217997 +97.0649 0.331339 +98.0964 19.548289 +99.1042 0.275544 +100.1121 0.166379 +108.0807 0.352593 +126.0914 7.376032 +160.1154 0.213272 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.0151 1.383621 +51.023 1.093931 +53.0022 0.77966 +55.0179 0.19332 +65.0386 0.206756 +69.0135 0.144214 +71.0292 6.41815 +73.0084 0.300532 +74.0151 1.211879 +75.0229 9.722692 +77.026 0.544317 +78.0338 0.145239 +79.0178 2.065832 +79.0417 0.344457 +93.0336 1.439102 +95.0292 7.331653 +99.0241 1.562197 +103.029 0.222376 +103.0418 0.358416 +104.037 2.259231 +105.0448 1.705482 +111.0442 0.434084 +112.032 0.281367 +113.0398 33.19726 +115.029 0.114033 +116.037 0.192809 +121.0398 0.138081 +123.0242 91.612743 +123.0352 100 +124.0324 0.725971 +130.0401 4.730949 +131.024 1.019339 +131.0479 5.128036 +132.0558 1.073155 +133.0448 0.162247 +145.0396 0.1415 +147.079 0.140028 +150.0663 0.995256 +157.045 0.68449 +158.035 0.420527 +158.0402 0.348391 +159.0428 9.002776 +160.0506 1.802329 +160.0617 0.168261 +166.0651 0.42525 +172.0556 0.328454 +174.03 0.317693 +174.0716 0.497028 +176.0455 0.369369 +182.04 0.156456 +184.0558 4.864345 +185.0636 0.863327 +186.03 1.007161 +186.0411 3.256222 +191.0326 3.338098 +195.0482 0.150108 +199.0668 1.730594 +200.0506 0.191678 +206.0713 0.125495 +209.0511 0.497121 +210.0589 0.204207 +225.0696 0.168044 +226.0777 0.904928 +254.0723 0.323841 +264.0573 0.275881 +282.0675 1.953819 + +# SampleName = Tetraconazole +# InChI = InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 +# InChIKey = LQDARGUHUSPFNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0062120000734466885 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.0288 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000101100100100110101100000001110111000000010011000101000101001011110011111000000000000000000000000000 +51.0041 0.166564 +59.0291 0.208804 +63.0229 0.105916 +70.04 36.719315 +72.9837 0.206233 +89.0385 0.999667 +98.9996 1.393543 +115.0543 7.155167 +122.9996 8.981745 +124.0075 2.31588 +125.0152 0.16803 +132.9606 0.918706 +134.0524 0.136453 +149.0154 3.082442 +150.0231 3.996247 +158.9763 100 +176.9669 1.75998 + +# SampleName = Terbinafine +# InChI = InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +# InChIKey = DOMXUEMWDBAQBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02419999998437561 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.206 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000010100000000110000001000001110001000000100100000010010000000000001001001100111001011010111101000000000000000000000000000 +55.0543 0.14951 +57.0699 0.713559 +63.0228 0.119689 +70.0651 0.145466 +77.0385 0.167573 +79.0542 1.439521 +83.0855 0.122128 +91.0542 1.133061 +93.0699 12.762885 +95.0492 0.117742 +105.0448 0.100307 +105.0699 1.769482 +106.0778 0.103477 +115.0539 0.15458 +119.0856 0.481529 +121.1012 1.637926 +123.0803 0.313827 +133.0761 0.335583 +139.0541 0.115506 +140.0618 0.109645 +141.0698 100 +150.1277 1.507647 +165.0698 0.21242 +170.0964 2.525061 +179.0854 0.452821 +191.0854 0.256697 +193.1008 0.252301 +203.0856 0.138175 +205.1012 1.373696 +207.117 0.104874 +219.1168 0.200821 +236.1433 0.304321 +249.1641 0.114454 +261.164 0.694531 +292.206 5.137229 + +# SampleName = Doxepine +# InChI = InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- +# InChIKey = ODQWQRRAPPTVAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1696 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000001000000000000000010100000000110000001000001110001000101110110100010010000000000011000001101111011011110111111000000000000000000000000000 +50.0151 27.749063 +51.023 28.494477 +52.0307 0.257521 +53.0022 3.915902 +53.0386 16.316219 +53.9974 0.708557 +54.0339 0.342817 +55.0179 3.499698 +56.0495 2.000573 +58.0651 7.746466 +61.0072 1.452989 +62.0151 6.153232 +63.0229 31.370701 +65.0386 58.932992 +67.0416 0.265072 +67.0542 0.233559 +67.9893 0.6985 +68.0495 3.446754 +69.0574 0.172535 +70.0651 1.052418 +74.015 3.522566 +75.0229 6.265223 +76.0307 4.50698 +77.0385 29.616014 +78.0464 10.041076 +79.0542 2.134715 +81.0334 2.138188 +84.0808 1.191936 +86.0151 1.541029 +87.0229 4.616153 +88.0308 1.156186 +89.0386 36.087774 +90.0464 0.329939 +91.0542 29.602157 +94.0413 0.666235 +95.0491 34.243235 +98.0151 1.918005 +99.0228 1.258025 +101.0385 0.324864 +102.0464 19.083604 +103.0542 1.825853 +105.0447 22.704285 +107.0492 0.397428 +113.0385 4.323843 +114.0464 1.662033 +115.0542 100 +116.062 0.29392 +119.0491 0.23457 +125.0385 2.12728 +126.0464 15.112545 +127.0542 5.038743 +128.062 21.629773 +129.0447 1.384906 +132.057 0.297086 +137.0385 1.047955 +138.0464 1.217873 +139.0542 39.55351 +140.062 1.089629 +141.0698 2.047582 +143.049 0.275148 +145.065 1.562372 +149.0385 1.413672 +150.0464 25.98959 +151.0542 11.063149 +152.0621 36.360245 +155.0603 4.919944 +162.0462 1.905196 +163.0542 47.939691 +164.062 26.348781 +165.0699 56.174392 +167.0492 1.047014 +168.057 10.15375 +169.0648 23.261662 +174.0465 5.802901 +175.0543 2.11718 +176.0621 33.038779 +177.0699 4.009571 +178.0776 3.565826 +179.0603 8.567379 +187.0542 14.298538 +188.062 9.090225 +189.0699 72.54261 +190.0777 0.771198 +191.086 0.193916 +192.057 3.336639 +193.0649 2.310116 +196.0519 3.233921 +198.0464 1.834814 +199.0543 3.670255 +200.062 35.189078 +201.0699 4.03021 +202.0777 6.273848 +203.0604 1.138643 +205.0646 1.427102 +211.0541 1.535456 +213.0699 14.892953 +214.0778 0.289743 +215.0854 1.474544 +217.0648 1.264726 +218.0726 0.353257 +219.0804 0.93039 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.015 0.162211 +51.023 0.152232 +71.0292 0.433659 +75.0229 0.283441 +79.0178 0.137548 +93.0335 0.135818 +95.0289 0.655136 +99.0241 0.13547 +113.0397 2.186217 +123.0241 88.819617 +123.0351 8.34786 +158.0351 0.104442 +159.0426 0.688974 +160.0507 0.764309 +184.0558 0.303022 +185.0638 0.11555 +186.03 2.335003 +186.0412 0.649615 +191.0327 0.236091 +226.0777 1.401084 +254.0725 1.014904 +257.072 0.109799 +264.057 0.326944 +282.0674 100 + +# SampleName = Flubendazole +# InChI = InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) +# InChIKey = CPEUVMUXAHMANV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04546399998162087 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.0935 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000010100000000000000001000000000010000000000010000000001011100010001000001001100010001110010100001011111011000010111010100101110101110101111111111000000000000000000000000000 +50.0151 0.621422 +51.0229 0.309177 +53.0022 0.126041 +71.0292 2.077007 +73.0084 0.140566 +74.015 0.191956 +75.0229 1.696863 +79.0178 0.650457 +93.0335 0.519957 +95.0291 1.981589 +99.0241 0.519667 +104.0371 0.132262 +105.0449 0.156649 +111.0441 0.168804 +113.0398 10.151918 +123.0242 100 +123.0351 34.758521 +124.0324 0.293111 +130.0401 0.88341 +131.0239 0.211894 +131.048 0.547233 +132.0558 0.236197 +150.0664 0.233146 +158.0349 0.17912 +159.0428 2.972436 +160.0506 1.33477 +166.0654 0.241202 +174.0713 0.184451 +176.0455 0.176218 +184.0559 1.932511 +185.0636 0.27747 +186.03 2.107067 +186.0412 1.953714 +191.0326 1.089097 +199.0668 0.641113 +206.0715 0.130433 +209.0512 0.109623 +226.0776 1.856756 +227.0618 0.113644 +236.0624 0.121604 +253.0649 0.132603 +254.0726 0.577143 +264.0569 0.341493 +282.0675 16.182732 + +# SampleName = Thiamphenicol +# InChI = InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) +# InChIKey = OTVAEFIXJLOWRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022940000008020434 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.9975 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001010100111100100100000100001001100000111111010000001100010111100001010000101000110010101110001010101011011111111111000000000000000000000000000 +63.9624 2.772729 +70.0299 0.733552 +70.9462 0.983414 +71.0139 0.441309 +78.9859 17.061222 +82.9461 2.852469 +84.0091 5.219706 +86.0248 7.467269 +98.0248 2.049347 +114.0197 1.044645 +117.071 0.985896 +119.0503 26.982045 +121.0296 0.364808 +121.066 0.119182 +125.9519 1.430224 +126.936 7.686901 +134.0014 0.158203 +145.066 15.421025 +155.0173 1.446709 +156.082 0.376236 +168.9965 2.592246 +181.033 8.113012 +183.0122 18.827081 +184.02 4.955455 +185.0279 100 +194.0042 0.971474 +194.0284 0.49372 +195.0121 0.783027 +196.0439 0.131995 +197.0274 0.661643 +199.007 0.768711 +208.0438 0.823771 +209.0279 20.677374 +212.0388 12.184447 +213.0227 0.149904 +224.0388 0.116068 +227.0385 13.169898 +240.0338 20.363862 +252.0337 3.58974 +254.0496 0.107722 +270.0443 3.859781 +282.0443 7.733976 +290.0262 11.302767 +353.9977 5.699764 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 107 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +61.0085 0.86012 +62.0162 0.346262 +63.0241 100 +63.9955 2.335848 +65.0033 91.868677 +67.019 1.78045 +68.9983 2.108792 +75.0242 1.368158 +77.0034 0.324837 +77.0398 3.407269 +79.0191 0.614957 +83.0139 7.496946 +89.0033 6.454376 +89.0397 10.314082 +91.019 29.892831 +92.0267 0.262418 +92.9982 0.192164 +93.0346 1.775423 +95.0503 7.853666 +101.0398 0.241552 +102.0476 0.26685 +103.019 0.138717 +103.0553 0.830881 +104.0269 1.524148 +105.0345 2.382328 +106.0425 0.605297 +107.0139 25.541345 +107.0503 2.670633 +108.0216 0.32677 +109.0295 0.75686 +115.0554 0.904629 +116.0268 0.853821 +117.0347 13.804856 +119.0502 1.883029 +120.0215 0.191792 +121.0296 0.931408 +123.0452 16.929147 +127.0552 0.319936 +128.0269 0.661484 +129.0347 4.098425 +130.0424 8.709167 +131.0503 7.040004 +132.0217 84.37638 +133.0296 94.018757 +134.0374 36.089466 +135.0089 1.81246 +135.0452 35.621724 +139.0553 0.202185 +140.0268 0.181545 +141.0347 5.400931 +141.0709 0.328365 +142.0428 0.141988 +143.0502 5.646884 +145.0296 2.154393 +145.0659 0.286057 +147.0087 0.228374 +147.0453 0.51464 +148.0167 0.528401 +151.0037 2.829908 +152.0632 0.258272 +153.0346 0.619458 +153.0711 0.145624 +154.0425 6.602265 +155.0504 7.380902 +156.0219 3.419961 +156.0581 2.655163 +157.0295 12.091798 +157.066 0.746947 +158.0373 5.816218 +159.0452 18.421806 +161.0248 0.164151 +167.0502 5.544895 +168.0581 1.198668 +169.0293 0.582578 +169.0658 2.680591 +170.0375 0.29921 +171.0452 3.334261 +172.053 1.124932 +173.0606 1.988479 +176.0115 0.263599 +179.0506 0.284584 +180.0581 9.7764 +181.0292 0.319635 +181.0657 1.200234 +182.0373 6.102852 +183.0451 5.04248 +184.0529 0.662205 +185.0608 0.720804 +195.0452 9.608523 +196.053 2.371905 +197.0244 0.265852 +197.0611 0.262871 +198.0321 1.164367 +199.0399 1.213521 +200.048 0.62524 +201.0555 0.787057 +210.0324 0.557047 +211.0402 4.125179 +212.0482 0.642427 +213.0557 0.886257 +223.0402 6.835281 +224.0479 2.238512 +239.0349 3.162509 +240.0427 0.266087 +241.0508 0.174157 +267.0301 0.662675 +269.0455 0.715577 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0375239999925725 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0366 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +63.9625 16.323029 +78.986 100 +108.0456 1.538424 +208.9893 0.11223 +248.984 0.723444 +251.0327 0.219105 +276.0643 0.916474 +278.0436 2.111968 +340.0264 0.791717 +358.0371 0.871191 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +50.0149 0.252196 +51.0229 0.911918 +53.0022 1.531117 +53.0386 0.204963 +53.9975 0.234143 +55.0178 0.406763 +55.0542 0.85536 +57.0699 65.662357 +59.0491 4.31514 +62.9996 0.398964 +65.0385 13.470917 +67.0542 0.445542 +69.0699 0.398801 +71.0855 2.803494 +74.0963 0.234143 +77.0384 0.386256 +79.0542 2.704284 +81.0699 1.28923 +87.0441 2.788604 +91.0543 0.542733 +93.0335 8.232133 +95.0044 0.283665 +95.0492 1.758224 +95.0855 0.408891 +98.0362 1.146715 +101.0598 1.284103 +105.0335 0.482248 +105.0448 1.219363 +105.0699 0.361168 +107.0855 0.350314 +109.0649 0.236324 +109.1014 0.290483 +111.0441 4.368262 +119.0857 0.498173 +121.0284 100 +121.0396 18.417146 +128.062 0.474176 +129.0697 1.010855 +141.01 1.176385 +154.0776 1.361605 +171.036 2.40682 +173.0515 7.919616 +183.0358 1.394711 +201.0462 6.800171 +219.057 80.255719 +233.0729 2.325827 +279.0932 5.843748 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.1085 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +102.0349 59.146475 +107.0502 46.792509 +116.0506 100 +120.0452 6.871826 + +# SampleName = N-desmethylpheniramine +# InChI = InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3 +# InChIKey = GDCVFNAQLOMGMS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000100010000001000010100010000001100110100110010000000000011000101101101101011010111101000000000000000000000000000 +91.0541 0.248283 +118.0647 0.396928 +167.0728 1.423879 +168.0807 3.390259 +195.1045 0.104351 +196.112 100 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0375239999925725 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0366 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +50.0036 0.570661 +60.9754 0.247692 +63.9625 100 +65.9986 4.102891 +73.0085 0.962335 +74.0038 0.620678 +78.9859 0.180128 +97.0084 0.58251 +98.0037 0.451321 +122.0037 1.080532 + +# SampleName = N-Nitrosomorpholine (NMOR) +# InChI = InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +# InChIKey = ZKXDGKXYMTYWTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046503999996616585 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0659 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000001000000110001000000000010000000110110101000000101100001111110100011101100011000100001101001011111010111000000000000000000000000000 +55.0417 1.052021 +56.0369 5.015481 +56.0495 31.340877 +57.0573 52.704027 +58.0288 3.209504 +58.0651 1.369162 +72.0444 1.041469 +73.0397 33.817058 +86.06 100 +87.0679 39.001501 +117.0659 40.641625 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0179640000510517 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1744 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +58.0651 0.366054 +67.0542 0.133314 +72.0807 0.168417 +74.06 0.219936 +82.0651 0.133693 +84.0808 2.979717 +85.0648 0.542948 +98.0964 3.934855 +110.0964 1.824167 +116.1069 0.167012 +127.123 2.881562 +128.107 7.963637 +149.0463 0.559084 +171.1128 0.392124 +242.0481 100 +259.0747 1.755506 +313.1216 0.107181 +325.122 0.376646 +368.1641 2.304575 +386.1746 28.830391 + +# SampleName = N-Bisdesmethyl Tramadol +# InChI = InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3 +# InChIKey = QNPPIKMBCJUUTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004911999980095061 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1645 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000010001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +50.0151 17.323948 +51.023 34.202011 +52.0308 20.15344 +53.0022 4.207834 +53.0386 13.427473 +55.0178 1.105277 +63.0229 15.881248 +64.0306 2.430782 +65.0386 72.919905 +66.0463 2.285747 +67.0541 0.748313 +75.0228 1.140913 +76.0308 3.85008 +77.0385 15.601574 +78.0464 100 +79.0541 3.288077 +81.0333 0.841496 +89.0385 9.849614 +90.0464 0.862415 +91.0542 33.355869 +95.0491 24.960962 +102.0464 7.694367 +103.0542 5.724059 +104.0619 0.596435 +105.0447 15.492757 +106.0413 0.994884 +107.0491 1.273166 +115.0542 28.423906 +116.062 1.345789 +121.0648 1.005758 +126.0465 0.973651 +127.0543 2.070945 +128.0621 9.546542 +131.0492 1.072238 +155.0603 0.928536 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022571999977571977 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +50.0036 11.334061 +74.0037 32.640026 +89.0035 21.378617 +115.0553 40.578231 +124.9798 6.481494 +140.0507 54.181264 +164.0509 100 + +# SampleName = N-desmethylpheniramine +# InChI = InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3 +# InChIKey = GDCVFNAQLOMGMS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000100010000001000010100010000001100110100110010000000000011000101101101101011010111101000000000000000000000000000 +91.0542 3.443328 +110.0601 0.220574 +117.0572 0.401564 +118.065 2.944358 +119.0729 0.687268 +167.0729 14.859413 +168.0807 31.501549 +180.0806 0.344617 +181.0885 0.457484 +194.0965 0.859736 +195.1043 0.565676 +196.112 100 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +50.0151 0.799436 +51.023 0.651082 +52.0182 0.769595 +53.0022 2.317742 +53.0386 21.412085 +53.9975 0.659153 +54.01 0.174835 +54.0338 0.379498 +54.0464 2.153186 +55.0179 0.359554 +56.0495 0.56363 +57.9872 0.445353 +58.995 0.145674 +59.9665 0.161779 +61.0073 0.441246 +62.0151 1.744933 +63.023 39.509579 +64.0182 12.720224 +64.0308 14.443018 +65.0386 100 +66.0464 0.339012 +67.0417 1.459339 +67.9893 0.707262 +68.9793 23.097232 +69.9871 0.399901 +70.995 0.728059 +74.0151 0.104417 +75.0229 0.194129 +76.0181 0.164685 +76.0307 0.112528 +77.0385 0.829028 +78.0338 0.34607 +78.0464 0.314653 +79.0416 0.140282 +80.0494 98.091824 +80.9794 0.137468 +81.0335 1.957795 +81.9872 1.469096 +82.995 1.26578 +90.0339 33.357902 +91.0417 39.91806 +92.037 0.365361 +92.0495 3.212146 +92.9794 1.323315 +93.9747 0.142386 +94.9951 0.476594 +96.0028 1.750076 +96.0444 1.260522 +97.0107 11.001053 +105.0447 0.481679 +106.0287 0.106809 +106.995 3.280832 +108.0028 5.003434 +108.0444 0.415719 +109.0107 12.819055 +119.0366 8.962062 +122.0058 0.371527 +123.0137 0.424386 +124.0216 3.143796 +132.9981 1.402492 +134.006 2.28451 +152.0165 0.695168 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +65.0386 1.580982 +80.0494 4.332678 +90.0338 0.46901 +91.0417 0.124529 +92.0495 18.315283 +97.0107 1.235176 +109.0107 6.846564 +119.0366 6.540993 +124.0216 23.292106 +134.0059 0.329389 +146.0346 0.124473 +152.0164 100 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019656000006307295 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.2136 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +58.0651 1.47838 +59.0491 1.037009 +71.0491 80.084247 +86.06 3.634029 +100.0756 8.060346 +112.0756 0.133993 +128.0705 6.323921 +156.1019 100 +191.0927 0.269336 +216.1004 0.988343 +219.0875 3.16174 +220.0954 3.831343 +231.0882 0.13996 +231.1239 0.205185 +233.103 0.129774 +234.111 1.795192 +235.1189 93.92826 +247.1189 7.024009 +259.1188 1.362878 +260.1267 1.342358 +261.1346 1.04549 +273.1349 0.243023 +275.1501 13.857715 +292.1767 1.983218 +302.161 1.232615 +374.1826 0.91623 +375.1903 0.128185 +390.2136 23.577032 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0179640000510517 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1744 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +98.0962 0.188629 +127.123 0.423969 +128.1069 0.979469 +242.0475 2.326481 +259.0743 0.159241 +293.1717 0.201969 +368.1634 0.23583 +386.1744 100 + +# SampleName = Cathine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 +# InChIKey = DLNKOYKMWOXYQA-IONNQARKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0495 1.314164 +65.0386 1.666516 +77.0385 0.444335 +78.0463 0.123825 +79.0543 0.951186 +89.0384 0.394238 +91.0542 67.507286 +92.0618 0.443604 +93.0571 0.237286 +93.07 0.5233 +94.065 0.122829 +95.0491 1.011432 +104.0495 2.083343 +105.0449 0.47215 +105.0699 0.414909 +106.0651 0.828019 +115.0542 100 +116.062 4.249041 +117.0698 38.479983 +118.065 7.892051 +119.0729 9.416828 +133.0648 0.295183 +134.0964 4.061205 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0968 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +57.0573 0.442108 +58.0652 0.618676 +107.0492 1.325685 +109.0285 0.178719 +120.0808 0.856225 +123.0436 0.211989 +125.0597 0.134661 +133.0522 0.164198 +135.044 3.272484 +137.0597 0.721034 +148.0757 1.403104 +151.0628 1.110875 +166.0864 100 +184.097 0.422797 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1281 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +57.0699 1.63592 +67.0542 0.218794 +77.0385 0.524038 +79.0542 1.28296 +80.0495 0.235233 +94.0412 0.289504 +94.0651 1.383679 +95.0491 2.49116 +104.0495 0.478509 +105.0335 0.172045 +105.0448 0.488006 +107.0492 100 +108.0442 1.193014 +122.06 3.372987 +132.0444 0.160906 +133.0522 0.505128 +135.044 0.288382 +150.0547 0.319583 +163.1117 0.907778 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022571999977571977 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +50.0035 1.641922 +74.0036 2.243441 +89.0034 3.370748 +115.0553 18.621843 +124.98 6.911383 +140.0507 28.298232 +160.9569 1.78815 +164.0507 41.533233 +165.058 2.509278 +166.0663 100 +179.0376 3.989851 +192.0455 6.874626 +193.0531 10.093217 +194.0606 11.869217 +228.0227 1.788048 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +85.0283 0.121877 +119.0348 0.135421 +133.0496 0.303276 +136.0618 100 +268.104 51.126415 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022571999977571977 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +50.0036 100 +74.0039 28.223599 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.123 +# NumPeaks = 128 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +50.015 0.354559 +51.0229 0.535422 +53.0022 0.333812 +53.0386 1.537436 +55.0178 0.479019 +61.0071 0.110306 +62.015 0.565842 +63.0229 8.061429 +64.0182 0.193519 +65.0386 14.453643 +66.0463 0.525287 +75.0227 0.161649 +77.0385 2.372485 +78.0464 0.765324 +79.0542 2.288791 +81.0335 0.486334 +88.0181 0.160582 +89.0385 100 +90.0338 4.461833 +90.0464 4.231754 +91.0542 20.297109 +92.0497 0.117344 +93.0698 0.654192 +94.0414 0.112692 +95.0491 5.809412 +103.0414 0.114781 +103.0542 0.455766 +104.0494 2.636834 +105.0335 0.305599 +105.0447 3.251845 +107.0491 1.352909 +114.0341 0.125145 +115.0416 1.457261 +115.0543 1.294706 +116.0495 64.184727 +117.0573 6.21458 +118.0413 0.565549 +118.0651 0.400734 +119.0492 0.364182 +119.0604 0.113532 +121.0648 2.678928 +127.0542 0.465366 +128.0495 0.56867 +128.062 1.123066 +129.0445 0.317154 +129.0699 0.485186 +130.0287 0.176118 +130.0652 0.209546 +132.0444 2.036144 +133.0521 0.367066 +134.06 3.497802 +135.0439 0.406502 +135.0552 0.126413 +139.0541 1.008647 +140.0494 1.590194 +140.0619 0.364649 +141.0698 1.582811 +142.0654 0.168448 +145.0649 0.384489 +146.0602 0.44908 +148.0754 0.107505 +151.0541 1.34293 +152.0621 14.321642 +153.0573 0.479425 +153.0699 3.36011 +154.0651 1.055352 +154.0777 0.198526 +155.0603 0.827429 +156.0808 0.133962 +161.0469 0.178 +163.0543 0.517538 +164.0621 1.093557 +165.0699 21.85095 +166.0653 2.077688 +166.0777 3.786915 +167.073 4.294615 +167.085 1.138143 +168.0568 0.39559 +168.0808 0.780907 +169.0648 4.08099 +170.0602 0.104619 +176.062 7.268618 +177.0577 1.144199 +177.0698 3.313579 +178.0656 7.608141 +178.0777 25.733124 +179.0603 1.699836 +179.073 4.006103 +179.0854 5.803138 +180.0807 28.080065 +181.0647 3.11646 +181.0886 1.07227 +182.0725 0.324555 +188.0492 0.132523 +189.0574 0.779588 +189.0698 2.727842 +190.0651 5.120859 +190.0777 0.657444 +191.073 1.684858 +191.0858 0.628659 +192.0572 0.316066 +192.0807 4.044079 +193.0886 7.280873 +194.0727 5.279459 +194.0965 5.886956 +195.0804 0.944351 +196.0755 0.547085 +202.0648 0.586873 +203.0729 6.626597 +204.0808 3.266813 +205.0652 0.271329 +205.0756 0.140161 +206.0601 16.363052 +206.0964 1.55218 +207.0679 3.009421 +207.0804 1.530281 +208.0758 1.644739 +208.0882 0.475105 +209.0835 2.24976 +210.067 0.190068 +219.0675 0.179726 +220.0758 1.822183 +221.0465 0.144737 +221.0832 0.324937 +222.0914 1.231453 +223.0992 0.562118 +224.1068 0.319955 +235.0756 0.420714 + +# SampleName = N-desmethylpheniramine +# InChI = InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3 +# InChIKey = GDCVFNAQLOMGMS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000100010000001000010100010000001100110100110010000000000011000101101101101011010111101000000000000000000000000000 +65.0385 1.623172 +78.0337 0.284152 +79.0542 0.138172 +80.0493 0.374004 +91.0542 22.548795 +92.0494 1.020233 +93.0573 0.869069 +94.0652 0.233329 +96.0442 0.391256 +103.0541 0.56491 +104.0495 0.207981 +105.0573 0.137042 +110.06 1.761657 +115.0542 0.760115 +116.0495 0.12497 +117.0572 7.337985 +117.0697 0.463448 +118.065 18.032912 +119.0729 3.777622 +128.0494 0.203264 +128.0621 0.183336 +129.0698 0.200575 +139.054 0.166555 +140.0619 0.114657 +141.0699 0.657838 +152.062 0.138126 +166.065 0.846981 +167.0729 100 +168.0807 66.826389 +178.0776 0.14834 +180.0806 2.862541 +181.0885 0.977044 +193.0884 0.749893 +194.0964 5.564634 +195.1041 0.774572 +196.1121 15.552699 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.045736000004126254 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.233 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.0139 0.364677 +261.2225 0.578585 +279.233 100 + +# SampleName = 4`-Hydroxy Diclofenac +# InChI = InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) +# InChIKey = KGVXVPRLBMWZLG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.022571999977571977 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0043 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000110000000011011100011111000100011110101110111111011111000000000000000000000000000 +50.0035 81.40514 +74.0037 100 +140.0504 59.926835 +164.051 50.378848 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03903999999010921 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.1576 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +53.0386 0.204367 +56.0495 2.500839 +58.0651 0.828001 +63.0227 0.220781 +65.0386 0.429275 +68.0494 0.284582 +70.0287 0.299969 +70.0651 1.148201 +72.0807 0.114071 +72.9839 0.18196 +75.0229 0.238966 +77.0385 0.231202 +78.0464 0.509698 +79.0542 0.18588 +82.065 0.113888 +83.0603 0.65879 +84.0444 0.150211 +84.0682 0.272394 +86.06 0.225119 +89.0386 0.778326 +90.0464 0.30104 +91.0543 0.543484 +95.0492 0.652468 +97.0759 0.130959 +98.0838 0.145779 +98.9996 0.603861 +99.0917 0.254196 +102.0464 0.298432 +103.0542 1.2349 +104.0494 0.301435 +105.0447 0.342097 +105.0699 0.152276 +115.0542 1.987845 +116.0495 1.562558 +117.0573 0.127206 +125.0154 0.39589 +128.0495 0.538473 +129.0445 0.252546 +137.0151 0.104891 +138.0106 0.322247 +139.0056 0.102231 +139.0542 1.795478 +140.062 0.112828 +146.0599 0.108864 +149.0154 0.418268 +150.0108 0.119273 +152.0619 0.451346 +163.0542 1.348494 +164.0621 3.562441 +165.0699 100 +166.0777 9.487729 +168.0569 1.281424 +169.0641 0.128953 +178.0777 0.992848 +192.0807 0.510127 +193.0887 1.331572 +196.0518 0.56749 +199.0309 1.379645 +204.0808 0.199234 +227.0501 0.130976 +228.0573 0.120572 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +92.0495 0.704397 +109.0106 0.164072 +124.0216 0.664664 +152.0164 100 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +65.0384 0.18081 +80.0494 0.308923 +92.0495 4.332085 +97.0107 0.107103 +109.0107 1.248574 +119.0366 0.709389 +124.0216 5.279245 +152.0164 100 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +51.0228 0.290719 +53.0386 1.304905 +63.0229 1.710481 +64.0181 0.159596 +64.0306 0.37179 +65.0386 48.848148 +67.0416 0.145115 +68.9793 1.936833 +78.0463 0.110712 +80.0494 100 +81.0335 1.013074 +82.995 0.267155 +90.0339 20.293922 +91.0417 15.690325 +92.0495 60.907971 +92.9793 0.136579 +97.0107 17.621668 +106.0287 0.11327 +106.995 1.381889 +108.0027 1.013599 +108.0443 0.577807 +109.0107 55.183159 +110.0185 0.128411 +119.0366 64.957322 +123.0138 0.290501 +124.0216 75.514802 +132.998 0.276741 +134.0059 8.897208 +135.0013 0.130403 +136.0392 0.4101 +146.0349 0.904602 +150.0006 0.112006 +151.0087 0.142265 +152.0165 67.448442 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.123 +# NumPeaks = 121 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +50.0151 1.023102 +51.023 1.871979 +53.0022 0.85949 +53.0386 2.403367 +55.0178 0.327701 +61.0072 0.419768 +62.0151 2.351129 +63.0229 34.971047 +64.0182 2.316078 +64.0307 0.178587 +65.0386 17.189143 +66.0339 0.306008 +66.0464 0.601337 +74.0151 0.103303 +75.0227 0.630829 +76.0307 0.180666 +77.0385 4.239291 +78.0464 0.93487 +79.0541 0.695601 +81.0334 0.735339 +87.0228 0.147402 +88.0182 1.181011 +88.0308 0.690966 +89.0386 100 +90.0339 7.5053 +90.0464 4.596432 +91.0542 9.156871 +94.0413 0.29719 +95.0492 8.339511 +102.0339 0.106313 +102.0463 0.440795 +103.0542 0.495826 +104.0495 1.969985 +105.0448 4.688556 +107.0491 0.729742 +113.0385 0.553567 +114.0339 1.38399 +115.0416 1.80585 +115.0542 3.536727 +116.0495 14.845702 +117.0573 2.374967 +118.0414 0.101821 +119.049 0.170127 +121.0647 0.391181 +125.0385 0.4012 +126.0463 0.624926 +127.0541 0.831528 +128.0494 0.315779 +128.062 2.245212 +129.0447 0.329205 +129.07 0.106203 +130.04 0.319579 +132.0445 0.72384 +134.0601 0.667611 +138.0466 0.134742 +139.0542 3.260033 +140.0495 2.673163 +140.0618 0.652683 +141.0697 0.751787 +145.0648 0.956081 +146.0598 0.137864 +150.0464 2.56392 +151.0542 3.785641 +152.0621 23.428041 +153.0573 0.991386 +153.0699 3.845313 +154.0651 1.002353 +155.0603 1.827657 +163.0542 3.13439 +164.0495 0.355697 +164.062 2.178534 +165.0699 25.417143 +166.0652 2.186107 +166.0773 0.592601 +167.073 2.252865 +167.0852 0.128099 +168.0572 0.906708 +168.0805 0.191913 +169.0648 12.162742 +170.06 0.501244 +174.0459 0.102504 +175.054 0.399411 +176.0621 8.195496 +177.0574 5.527092 +177.0697 3.666456 +178.0655 5.658403 +178.0777 15.761919 +179.0605 4.411956 +179.0726 1.674042 +179.0853 0.905493 +180.0808 10.231447 +181.0648 2.096771 +183.0806 0.153356 +188.0495 0.891252 +188.062 0.116006 +189.0571 0.312512 +189.0699 2.487249 +190.0651 4.79922 +191.0729 2.371779 +192.0566 0.142507 +192.0808 2.792685 +193.065 0.410086 +193.0887 1.621261 +194.0603 0.338954 +194.0724 0.442053 +194.0964 0.911748 +195.0806 0.154085 +196.0516 0.104887 +196.0753 0.269843 +201.0574 0.724367 +202.0653 0.849314 +203.06 0.134621 +203.0728 2.149695 +204.0556 0.142655 +204.0808 1.074906 +206.0602 4.939097 +207.0676 0.17109 +208.0757 0.417791 +209.0836 0.135073 +219.0679 0.105214 +220.0757 1.078049 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +58.0652 0.808498 +68.0495 1.14393 +69.0335 0.746585 +70.0287 0.636835 +81.0335 0.496575 +82.0288 0.341092 +84.0444 1.892333 +96.0443 0.209414 +99.044 0.188699 +109.0396 1.811079 +110.0237 6.694067 +127.0502 100 +142.0611 0.504431 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.1019 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +53.0387 0.194273 +56.0495 1.854857 +57.0573 3.904334 +65.0386 10.999588 +66.0464 0.867906 +67.0417 0.766165 +67.0542 0.607163 +77.0385 2.696107 +79.0542 12.36458 +80.0495 1.727093 +80.062 1.349602 +81.0699 14.350406 +82.065 0.257836 +89.0385 0.764602 +90.0464 2.895661 +91.0542 100 +92.0495 1.421023 +93.0698 2.767395 +94.0413 13.971021 +94.065 0.790723 +95.0491 9.493458 +102.0465 0.273659 +103.0542 5.715342 +104.062 0.147094 +105.0448 4.269105 +105.0699 1.046198 +106.0652 7.08513 +107.0491 58.010368 +107.0729 3.26809 +108.057 11.706056 +108.0807 0.830908 +109.0648 23.53999 +110.0599 1.25602 +111.044 0.97911 +115.0542 0.214137 +116.0494 0.240668 +117.0572 10.414958 +118.0412 4.526353 +118.0651 15.17682 +119.0491 3.031405 +119.0603 0.905889 +120.0443 12.505649 +120.0569 0.753509 +121.0396 0.877975 +121.0647 3.033365 +122.0963 0.220975 +130.0651 1.026331 +131.0728 0.560032 +132.0808 2.146804 +133.0523 0.682459 +133.0883 1.05658 +134.06 37.690172 +135.0678 45.566792 +144.0557 0.200254 +148.0757 1.056237 +149.0835 1.585542 +150.0914 4.476772 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0192759999606551 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0968 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +57.0573 0.683269 +58.0652 0.839629 +91.0543 0.12144 +107.0492 2.141925 +109.0285 0.249438 +119.0491 0.10954 +120.0808 1.361771 +123.0436 0.235108 +125.0598 0.213601 +133.0522 0.284551 +135.0441 4.897495 +137.0597 0.990171 +148.0757 1.946258 +151.0628 1.522014 +166.0864 100 +184.097 0.159109 + +# SampleName = Risperidone +# InChI = InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +# InChIKey = RAPZEAPATHNIPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019676000022172957 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.2191 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000001000010011000010001111010010111000010101111111001011011100011111110110111000010011000111101101011111011111111000000000000000000000000000 +55.054 0.324902 +65.0384 0.123708 +67.0542 0.56538 +68.0494 0.525118 +69.0335 3.157564 +82.0651 2.804448 +98.0963 0.132516 +107.0729 0.332646 +110.06 7.254496 +120.0808 0.125305 +123.0914 0.174716 +124.0757 0.138165 +125.0709 0.189543 +148.112 0.862271 +150.0789 0.394186 +163.0865 1.02161 +163.1228 1.274937 +191.1177 100 + +# SampleName = Risperidone +# InChI = InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +# InChIKey = RAPZEAPATHNIPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019676000022172957 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.2191 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000001000010011000010001111010010111000010101111111001011011100011111110110111000010011000111101101011111011111111000000000000000000000000000 +53.0022 1.275626 +53.0387 0.63631 +53.9974 0.354984 +54.0338 1.116719 +55.0542 20.210222 +56.0494 0.205401 +65.0386 6.488451 +66.0464 0.293061 +67.0178 2.00612 +67.0416 2.578919 +67.0542 11.554448 +68.0495 26.465452 +69.0335 68.041599 +78.0338 0.390866 +79.0541 0.61203 +80.0494 2.570529 +81.0335 0.28117 +81.0573 0.713488 +82.0651 57.865177 +83.0729 0.229337 +91.0416 0.651509 +91.0542 0.101738 +92.0495 0.473928 +93.0336 0.230231 +94.0651 1.174388 +95.0603 0.390909 +95.073 0.489201 +97.0761 0.260211 +98.0964 0.51219 +99.0916 1.069697 +104.0494 0.200701 +105.07 0.20617 +106.0527 0.203374 +106.0651 1.592947 +107.0604 0.593654 +107.0729 5.433416 +108.0444 1.083882 +108.0808 0.305141 +110.06 55.896953 +119.0605 0.473174 +120.0808 1.136828 +121.076 1.507757 +122.084 0.899087 +122.0964 0.316943 +123.0678 0.520771 +123.0916 1.372491 +124.0757 1.513872 +125.0709 4.347897 +131.073 0.275029 +132.0682 0.270217 +132.0808 1.198855 +133.0886 0.990274 +135.0552 0.580977 +135.0917 0.436267 +137.0709 0.121985 +146.0965 0.242034 +147.0916 0.308396 +148.0998 0.361289 +148.112 3.830742 +149.0709 1.093333 +149.1074 0.332868 +150.0788 11.594743 +161.071 1.195941 +163.0865 7.491814 +163.1229 5.871382 +167.0815 0.685638 +173.1074 0.443614 +175.0866 0.32878 +176.0942 0.389994 +189.1026 0.116644 +191.1178 100 + +# SampleName = Linezolid +# InChI = InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 +# InChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1511 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000000001000000000000001000010000000000001001010010111001010011010100000110111100011111111001111001111011110111111101011111111111111000000000000000000000000000 +195.0927 0.334355 +235.124 0.606447 +294.1607 0.539058 +296.1404 3.633966 +338.1508 100 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03903999999010921 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.1576 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +50.0151 0.183241 +51.0229 0.162277 +53.0386 0.251449 +54.0339 0.125931 +56.0495 1.673715 +58.0651 0.482515 +62.0151 0.260024 +63.0229 1.35792 +65.0386 1.386818 +68.0494 0.258774 +70.0287 0.456329 +70.0651 0.413052 +72.9839 1.060358 +74.0151 0.152765 +75.0229 0.72865 +77.0385 0.394959 +78.0464 0.318559 +79.0542 0.107418 +82.0651 0.119356 +83.0603 0.60332 +84.0443 0.156273 +84.0683 0.159296 +86.015 0.111926 +87.0228 0.285235 +88.0308 0.126423 +89.0386 2.970777 +90.0464 0.687035 +91.0542 0.888181 +95.0492 0.938127 +98.9996 1.290568 +102.0464 0.460927 +103.0542 0.459173 +104.0495 0.146249 +105.0447 0.507212 +113.0385 0.547205 +114.0464 0.296751 +115.0542 9.96169 +116.0494 0.658594 +117.0571 0.177252 +119.0491 0.112127 +122.9994 0.189073 +125.0154 0.288917 +126.0464 0.426746 +128.0495 0.13896 +128.062 0.160412 +129.0446 0.248257 +132.0571 0.190719 +136.0073 0.230602 +138.0106 0.114182 +138.0462 0.274323 +139.0542 8.439845 +140.0619 0.342005 +149.0154 0.790437 +150.0463 0.189047 +152.062 0.637112 +155.0603 0.163488 +162.0232 0.108628 +163.0543 9.049267 +164.0621 11.035688 +165.0699 100 +166.0777 0.752095 +168.0569 5.199471 +169.0646 0.376964 +176.0624 0.148725 +177.0694 0.182983 +178.0777 0.463996 +192.0807 0.214008 +193.089 0.223344 +196.0519 1.779315 +199.031 0.507826 +204.0807 0.10456 + +# SampleName = Propoxyphene +# InChI = InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 +# InChIKey = XLMALTXPSGQGBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0051679999728548864 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2271 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000100100000000000101110000011011011001000001001001100111011111111111111000000000000000000000000000 +56.0495 0.145932 +58.0651 100 +91.0544 0.155537 +143.0855 0.373831 +221.1324 0.245183 +266.1904 33.260723 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.1085 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +102.0348 16.683772 +107.0502 100 +116.0506 73.698478 + +# SampleName = Hydrocodone +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 +# InChIKey = LLPOLZWFYMWNKH-CMKMFDCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019532000010258344 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 157 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110000001001010110001001001110110101110001111001000011000011111111011111111111111000000000000000000000000000 +55.018 0.172899 +58.0288 0.114768 +58.0651 1.564334 +65.0385 0.175548 +68.0495 0.141663 +70.0652 0.170655 +79.0542 0.358423 +82.0651 0.655373 +83.0492 0.357939 +84.0808 1.032093 +86.06 0.214104 +91.0542 0.558518 +94.065 0.168836 +95.0491 0.102726 +100.0757 0.568663 +103.0542 0.494252 +105.0698 0.123001 +107.0492 0.132894 +108.0808 0.177805 +110.0601 1.325359 +115.0542 5.105133 +116.062 0.182907 +117.0698 0.394235 +119.049 0.125409 +121.0647 0.139958 +122.0364 0.20705 +122.0962 0.153262 +126.0458 0.129941 +128.062 13.775054 +129.0699 2.979524 +131.0491 0.79393 +131.0855 0.156347 +132.0805 0.196461 +134.0963 0.53322 +137.0597 1.825669 +139.0539 0.206781 +141.0698 20.835277 +142.0778 1.090439 +143.0493 0.644064 +143.0855 2.669426 +144.0569 2.913737 +145.0649 1.462863 +146.0363 0.113119 +146.0602 0.126638 +146.0723 0.140877 +146.0962 0.105351 +147.0442 0.116338 +148.0757 0.717844 +150.0915 0.647809 +152.0619 3.584544 +153.0698 21.712755 +154.0777 3.978597 +155.0492 1.373131 +155.0601 0.917625 +155.0855 6.582524 +156.0569 9.646509 +157.0649 1.474065 +157.1011 0.109354 +158.0726 2.390141 +159.0441 0.382459 +159.0804 4.341749 +160.0518 0.145297 +160.0758 0.140169 +161.0597 1.49969 +162.0913 0.770148 +163.0991 0.213264 +165.0699 12.603113 +166.0776 1.225697 +167.0855 1.422227 +168.057 3.093817 +169.0647 2.349401 +169.0759 1.497861 +169.1012 0.387071 +170.0361 1.378867 +170.0726 7.531481 +171.0804 66.586879 +172.0518 1.195656 +172.0881 0.859784 +173.0595 0.357207 +173.096 0.908181 +174.0675 0.388665 +175.0755 0.805697 +177.0696 0.52334 +178.0775 0.404314 +179.0853 0.88053 +180.0567 0.52935 +181.0647 19.751348 +182.0726 3.543258 +183.0441 3.52846 +183.0805 8.1377 +184.0519 4.167051 +184.088 0.805875 +185.0597 15.310207 +185.096 6.068146 +186.0676 2.055318 +187.0754 2.921026 +187.1117 0.382046 +188.0833 0.203853 +189.0909 0.705987 +190.0778 0.114552 +191.0853 0.812323 +193.0649 1.639144 +193.0759 0.354159 +194.0726 2.517395 +195.0804 1.80669 +196.0519 0.380319 +196.0757 0.12108 +196.0884 0.215552 +197.0598 1.833575 +197.0961 1.397628 +198.0675 11.477067 +199.0752 100 +200.0829 1.590942 +201.0548 0.106513 +201.091 1.018702 +202.0862 0.112759 +203.0942 0.457239 +203.1061 0.133422 +207.0809 0.179657 +208.0883 0.176254 +209.0599 0.563197 +209.0962 0.326696 +210.0676 1.492191 +211.0753 1.606662 +212.0831 1.125854 +213.0909 13.318653 +214.0859 0.398311 +214.0986 0.153548 +215.1068 0.728902 +219.0806 0.36365 +223.0754 0.788637 +224.107 0.142147 +225.0909 3.313772 +226.0623 0.397485 +226.0861 0.442285 +226.0985 0.105684 +227.0705 0.192435 +227.107 0.197343 +228.078 0.584156 +228.102 0.939102 +239.1064 0.104365 +240.1016 0.117 +241.0858 7.276271 +242.1175 0.480182 +243.1017 1.254004 +250.1231 0.155157 +251.1066 0.102596 +252.1024 0.106023 +255.1023 0.184687 +256.1337 0.601609 +257.1171 0.445301 +266.1182 0.213977 +268.1331 0.21199 +270.1127 0.154765 +284.1279 0.59383 +285.136 0.921467 +300.1593 2.14588 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.1019 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +53.0387 0.12176 +56.0496 1.243607 +57.0574 4.041949 +65.0386 3.845828 +66.0464 0.22219 +67.0417 0.179088 +67.0543 0.159121 +77.0385 1.431218 +79.0542 6.672505 +80.0495 1.144323 +81.0699 14.901458 +82.0652 0.248285 +84.0444 0.177367 +89.0386 0.200962 +90.0465 0.972492 +91.0542 100 +92.0494 0.259125 +93.0698 5.035076 +94.0413 6.955531 +94.0651 0.742333 +95.0491 4.447888 +103.0543 5.741606 +105.0448 1.471064 +105.0698 1.695362 +106.0652 2.80931 +107.0492 36.803955 +107.073 2.639962 +108.057 6.921258 +108.0808 0.707509 +109.0648 46.688058 +110.06 0.166753 +111.044 0.31067 +115.0544 0.193848 +117.0573 9.542495 +118.0413 3.052415 +118.0651 9.620572 +119.0491 9.326103 +119.0603 1.05746 +120.0444 6.330285 +120.057 0.499504 +120.0809 0.514021 +121.0396 0.516007 +121.0648 9.306063 +122.0963 1.536797 +130.0653 0.609429 +131.0732 0.2312 +132.0808 2.968605 +133.0523 0.269705 +133.0886 1.014416 +134.06 24.203262 +135.0678 71.05851 +148.0755 1.010251 +149.0837 1.518285 +150.0914 24.403488 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013252000030661293 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0458 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +81.0447 0.222368 +94.04 1.253802 +109.0396 0.479667 +110.0349 1.66527 +120.0192 0.517777 +137.0459 100 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006263999978273205 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.2475 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +53.0023 3.947695 +53.0387 5.683811 +53.9975 0.409657 +55.018 2.028581 +55.0543 28.742492 +57.0336 0.904035 +57.0699 8.759232 +59.0492 3.543082 +65.0386 27.130661 +67.0542 100 +69.0699 55.649489 +71.0491 5.817079 +71.0856 0.680371 +73.0648 0.908291 +77.0386 3.287579 +79.0542 56.863012 +81.0699 80.574008 +83.0491 6.61007 +83.0855 11.310326 +85.0284 0.872589 +85.0648 4.020831 +91.0542 61.806714 +93.0334 2.781458 +93.0699 31.9619 +95.0491 17.834572 +95.0855 40.486513 +97.0648 5.93498 +97.1012 0.925156 +99.0805 0.595728 +103.0542 3.439446 +105.0448 6.208767 +105.0699 34.594563 +107.0856 10.383121 +109.0647 5.112277 +109.1012 6.322491 +111.0441 3.473887 +111.0803 0.487758 +115.0542 2.718567 +117.0698 3.86187 +119.0855 10.815554 +121.0285 4.494561 +121.0396 4.443965 +121.0648 0.54529 +121.1011 2.306309 +123.0435 0.55916 +123.0806 3.888351 +128.0621 2.116849 +129.0697 1.738007 +131.0857 3.959911 +133.1012 4.162926 +137.096 0.642778 +141.0698 0.954789 +142.078 0.582882 +143.0858 0.610939 +145.0648 0.708821 +145.1012 0.463406 +147.1166 0.506121 +149.0233 4.951977 +156.0937 0.522907 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1281 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +57.0699 1.310184 +77.0385 0.152982 +79.0542 0.323551 +94.0651 0.952227 +95.0491 1.317343 +104.0496 0.246881 +105.0447 0.143131 +107.0491 100 +108.0442 1.219189 +122.06 4.937754 +132.0443 0.205314 +133.0522 0.141086 +135.044 0.598666 +150.055 1.757824 +163.1117 10.898863 +168.0655 1.032849 +224.1284 0.118238 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1281 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +53.0023 0.141507 +57.0699 1.330042 +65.0386 0.197358 +67.0542 0.467244 +77.0385 1.645576 +79.0542 3.264296 +80.0495 0.48587 +81.0335 0.548405 +94.0413 0.443295 +94.0651 1.351917 +95.0491 5.605508 +104.0495 0.691127 +105.0334 0.189796 +105.0448 1.959129 +107.0492 100 +108.0443 1.155597 +122.06 1.671902 +132.0443 0.157111 +133.0522 0.627974 +150.055 0.144695 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.045736000004126254 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.233 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.0139 2.663822 +71.0139 0.501202 +83.0503 0.346756 +97.066 0.411886 +261.2224 2.663753 +279.233 100 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000028984534 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1449 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +185.0847 0.379923 +197.1212 0.278569 +198.129 0.146413 +212.1445 36.98222 +224.144 0.160973 +226.1237 0.215377 +242.155 100 +286.1447 13.891474 + +# SampleName = Pramoxine +# InChI = InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 +# InChIKey = DQKXQSGTHWVTAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000000000110000000010110100000000101111110101110001111001000011000011111101011011111111111000000000000000000000000000 +50.0151 0.211625 +51.0229 0.398006 +53.0022 1.56422 +53.0386 2.04823 +53.9974 0.360397 +54.0338 1.088201 +55.0179 5.158906 +55.0417 0.464402 +55.0543 0.621679 +56.0495 72.358956 +57.0573 1.862597 +57.0698 0.69888 +58.0651 8.473114 +65.0386 26.418353 +67.0542 10.965044 +67.9893 0.152339 +68.0495 1.180299 +68.9971 1.842377 +69.0335 0.203635 +69.0573 0.142212 +69.0698 0.869396 +70.0651 56.78689 +71.0729 0.558959 +72.0443 1.2384 +72.0807 20.503344 +77.0385 2.181423 +79.0542 1.857177 +81.0335 4.485352 +82.0413 0.469273 +82.0651 1.377038 +84.0807 1.291345 +85.0522 0.849995 +86.06 11.516803 +88.0757 0.187734 +91.0543 0.355957 +93.0335 0.560777 +94.0413 0.181869 +95.0491 7.657991 +96.0809 0.10979 +98.0601 0.488937 +98.0964 0.546733 +100.0756 100 +103.0542 0.548742 +105.0447 2.111295 +105.0699 0.200885 +107.0491 0.390842 +109.0285 0.670656 +110.0362 1.519109 +111.0441 3.028651 +121.0396 3.449783 +123.044 4.266565 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03903999999010921 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.1576 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +56.0495 4.523823 +58.0651 2.046476 +63.0228 0.115478 +65.0385 0.102813 +68.0494 0.632475 +70.0286 0.188931 +70.0651 2.773613 +71.0602 0.115236 +72.0807 0.335807 +75.0228 0.104411 +77.0384 0.184596 +78.0464 0.888456 +79.0541 0.26814 +82.0652 0.332695 +83.0603 0.840094 +84.0443 0.154875 +84.0682 1.202316 +84.0808 0.28093 +86.06 2.093281 +86.0964 0.264372 +89.0384 0.158269 +91.0542 0.897492 +95.0492 0.226048 +97.076 0.328748 +98.06 0.246596 +98.0839 0.529987 +99.0917 2.195208 +100.0757 0.121774 +102.0463 0.321886 +103.0389 0.394008 +103.0542 3.053175 +104.0495 0.402267 +104.062 1.046224 +105.0447 0.166314 +105.0698 0.687343 +111.0916 0.128859 +112.0075 0.126952 +115.0541 0.397277 +116.0495 2.087913 +125.0153 0.682073 +128.0494 1.572021 +129.0446 0.155863 +130.0651 0.500713 +132.0656 0.154945 +134.0603 0.187077 +137.0152 0.791856 +138.0105 0.549037 +138.0231 0.294308 +139.0306 0.248247 +139.0539 0.380078 +146.0599 0.54961 +150.0105 0.130246 +152.0619 0.523371 +153.0698 0.190022 +162.0109 0.263505 +164.026 0.20358 +164.0619 0.959025 +165.0699 100 +166.0776 86.367785 +168.0566 0.328928 +178.0777 1.521415 +179.0854 1.198776 +180.0212 0.105895 +180.0933 0.149165 +183.0804 0.889519 +192.0808 0.273483 +193.0761 1.255797 +193.0886 3.627255 +199.0309 2.305713 +201.0465 5.506759 +204.0809 0.173136 +205.0887 0.177232 +206.0965 0.791668 +207.1043 0.139017 +216.0576 0.176273 +227.0495 0.457119 +228.0574 4.359592 +240.0574 1.596488 +242.0729 0.297789 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0717 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +93.0346 0.498174 +95.0503 0.61893 +108.0217 0.771722 +121.0296 1.167046 +122.0374 100 +123.0452 6.238887 +124.0165 2.978839 +135.0452 0.55057 +136.0166 0.950937 +137.0244 5.824227 +152.0717 11.581945 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000028984534 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1449 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +184.1131 0.232569 +185.0846 2.259138 +194.0974 0.288864 +196.1133 0.279681 +197.121 3.782301 +198.1288 1.045361 +208.1131 0.163507 +210.1291 0.510275 +212.1444 100 +214.1597 0.419052 +224.1444 0.802443 +229.1107 0.655805 +242.155 37.090443 +286.1447 0.24604 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019656000006307295 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.2136 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +390.2134 100 + +# SampleName = Nornicotine +# InChI = InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 +# InChIKey = MYKUKUCHPMASKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1073 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010110000001100001010100010000001100000101110000011000000011000101001101101011010011101000000000000000000000000000 +70.0651 10.232629 +80.0494 36.427626 +92.0495 0.164913 +93.0573 0.1649 +94.0651 0.167938 +105.0699 0.401525 +106.0651 22.147132 +115.0542 1.548764 +117.0573 17.402393 +118.065 0.71492 +119.0728 0.756681 +120.0807 3.573237 +130.0652 68.134081 +131.0729 0.467564 +132.0807 100 +149.1073 69.451568 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +50.015 0.125525 +51.0229 0.12992 +52.0181 0.125267 +53.0022 0.675298 +53.0386 7.832178 +54.0464 0.751794 +56.0495 0.23698 +62.0151 0.311466 +63.0229 12.255564 +64.0182 2.54542 +64.0307 3.53805 +65.0386 75.545979 +67.0417 0.786381 +67.9892 0.125033 +68.9793 7.963595 +70.995 0.10285 +77.0385 0.270178 +78.0338 0.273207 +78.0464 0.28614 +80.0494 100 +81.0335 1.546535 +81.9872 0.115949 +82.9949 0.621136 +90.0339 30.534868 +91.0417 34.733772 +92.0495 13.866373 +92.9793 0.679676 +96.0028 0.773737 +96.0443 0.631927 +97.0107 14.480555 +105.0448 0.123741 +106.0286 0.104814 +106.995 3.393757 +108.0028 2.422898 +108.0443 0.719505 +109.0107 28.465284 +110.0186 0.111747 +119.0366 27.083221 +122.006 0.132065 +123.0137 0.363152 +124.0216 15.073542 +132.998 0.783015 +134.0059 6.007128 +135.0011 0.267115 +146.0347 0.216685 +150.0008 0.107588 +152.0165 5.833417 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617200005441191 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 199 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +50.0152 0.637968 +51.023 0.781585 +53.0022 1.301233 +53.0386 2.565865 +53.9974 0.179482 +54.0465 1.546167 +55.0179 3.27633 +55.0543 1.012462 +57.0136 0.162446 +61.0073 0.175191 +62.0152 1.02479 +63.023 19.815113 +64.0308 5.184054 +65.0387 100 +66.0465 1.204111 +66.9746 0.740758 +67.0543 0.744088 +68.9947 0.279966 +68.9972 0.329407 +69.0337 0.145507 +72.984 2.414339 +73.0285 0.538637 +74.0151 3.64554 +75.023 20.396947 +76.0308 0.190241 +77.0386 1.137538 +79.0179 0.710625 +79.0543 1.37991 +81.0336 10.788361 +83.0493 0.235231 +84.9652 0.875313 +89.0386 0.622085 +90.034 1.782007 +91.0543 91.225995 +92.0258 13.57572 +92.037 1.256915 +92.0622 0.941854 +93.0337 0.241347 +93.0699 1.506748 +94.0415 6.147587 +95.0493 4.067106 +98.9842 1.378277 +102.0465 0.850368 +103.0544 0.823117 +105.0338 0.590832 +105.0448 2.349559 +107.0105 0.73208 +107.0493 0.331264 +108.021 0.164175 +108.0444 0.590672 +108.9654 0.808195 +109.0285 7.863436 +109.9792 0.234399 +111.0441 1.553468 +111.9949 0.174998 +113.9912 0.170932 +114.0153 0.132186 +114.9993 0.138398 +115.0419 0.125269 +119.0107 0.44286 +119.0366 1.4119 +119.0494 1.117461 +120.0445 2.597695 +120.0571 0.292198 +121.0286 3.150741 +121.0398 1.819888 +126.0152 0.288675 +128.0496 0.968176 +129.0577 0.564959 +130.0403 0.916813 +132.0258 0.701435 +133.0451 0.169299 +137.9746 0.985659 +139.042 0.183644 +139.0545 0.210671 +140.0496 6.304173 +140.9717 0.547827 +141.0575 0.320857 +141.9794 1.273662 +142.0101 0.565247 +144.0447 0.289316 +145.0133 0.16789 +146.0215 0.958921 +146.0604 0.195204 +147.9963 0.591376 +148.0181 0.188159 +148.0559 0.281503 +149.0086 0.158059 +149.0151 0.128695 +149.0401 0.292038 +149.992 0.811397 +150.0163 0.305583 +151.0356 4.870946 +152.9717 0.242532 +154.0654 0.784339 +155.0735 0.171124 +156.0183 0.141728 +156.0445 2.783869 +157.0459 0.263538 +157.0524 3.863448 +157.9806 2.362528 +158.0403 5.029133 +158.0604 0.688242 +159.0482 2.67602 +159.9761 1.622443 +161.0199 0.271448 +162.0167 0.184701 +162.0277 0.920047 +163.0242 0.270231 +164.0259 0.27987 +164.032 0.877138 +164.0434 0.128247 +165.0104 1.033468 +166.0652 0.971538 +167.0064 0.208589 +167.0369 0.509945 +168.0446 6.124467 +168.9901 0.316214 +169.026 0.192546 +169.0325 0.61408 +174.0107 0.595187 +175.0186 5.982099 +176.0315 0.233598 +176.051 0.328831 +177.0387 0.554648 +177.9868 0.968144 +178.0466 4.98568 +179.0308 0.986076 +179.9824 5.905086 +180.9904 0.633421 +181.0256 0.204779 +181.9983 0.6022 +182.034 3.348091 +182.0413 0.316214 +183.0295 0.749435 +183.0685 0.222775 +184.0561 0.308849 +184.0758 0.151687 +185.0456 1.793919 +186.0354 1.311448 +187.0431 1.706179 +188.0309 4.02836 +189.0387 7.730386 +190.0466 6.022702 +191.0421 0.25358 +192.0213 2.824537 +195.0063 0.279101 +196.0373 0.514845 +197.0447 0.25422 +197.9931 20.839967 +198.0527 3.628249 +199.0367 8.406973 +201.0405 0.25976 +202.0058 0.509849 +203.0135 1.883868 +204.046 0.317367 +204.0627 0.153416 +205.9984 0.837495 +206.0416 10.441406 +208.0372 6.395563 +209.045 24.23529 +210.0527 0.54898 +212.0083 1.32986 +213.9995 0.651257 +214.0467 0.280798 +215.0544 0.301868 +216.0259 16.009528 +217.0338 1.80836 +218.0416 3.649511 +219.0063 2.158133 +220.0152 0.269046 +222.0119 1.771407 +224.0686 0.556921 +225.0402 0.58241 +226.0477 5.173903 +232.0144 3.051955 +234.0366 0.500883 +234.0533 0.21573 +235.003 1.171385 +235.0607 1.027768 +236.032 1.069236 +237.0398 4.264808 +238.0479 0.252715 +243.0062 1.734615 +244.0139 1.410235 +245.0222 0.64149 +246.0324 0.709857 +252.0026 2.423913 +252.0631 0.253356 +253.0346 1.567365 +254.0427 1.070517 +256.0143 0.164303 +259.0009 0.294375 +260.0089 6.138781 +261.0168 0.523779 +269.993 3.073153 +272.0088 13.102952 +288.0037 43.782318 +302.0202 0.190465 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.035 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +59.0138 28.645746 +65.0397 0.429833 +93.0345 100 +107.0502 0.104086 +121.0295 0.245032 +135.0452 0.449955 +137.0244 22.170562 +138.0277 0.288259 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +50.0151 2.11255 +51.023 6.496126 +53.0022 8.023451 +53.0386 1.576898 +53.9975 2.058321 +55.0179 0.181255 +55.0542 0.429675 +57.0699 0.310149 +62.0152 0.118104 +63.0229 0.453904 +65.0386 100 +67.0542 0.425075 +68.9888 1.158822 +74.0151 0.358523 +75.0229 0.671377 +77.0386 2.163656 +79.0542 0.365911 +83.0492 0.501525 +89.0387 0.11448 +91.0543 0.691507 +92.0257 0.12145 +93.0335 0.637417 +95.0046 0.687464 +95.0492 3.146882 +103.0542 0.133327 +105.0448 2.475701 +107.0047 0.561023 +111.0441 1.379528 +115.0542 1.232595 +121.0284 0.756665 +121.0397 2.272281 +128.0621 1.099546 +133.0204 0.112974 +152.062 1.243915 +153.07 0.360251 +157.0205 0.45067 +169.0651 0.129814 +170.0282 0.538189 +183.036 0.1154 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034736000003476875 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0495 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +65.0385 0.217327 +76.0304 0.107699 +77.0383 0.124517 +92.0255 0.129908 +121.0283 0.125197 +133.028 0.149192 +149.0231 100 +163.0386 63.824575 +167.0337 0.261816 +181.0493 0.613766 + +# SampleName = Aspirin +# InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) +# InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.034736000003476875 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0495 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000110000000001001100000000100110011010001010100101101111000000000000000000000000000 +50.0149 0.144019 +51.0228 0.155816 +53.0385 1.32489 +55.0177 0.168821 +65.0384 5.82618 +77.0383 2.408743 +79.054 3.364301 +80.0254 0.280594 +81.0334 0.170996 +91.0541 0.130008 +92.0254 1.15145 +93.0333 3.293782 +94.0411 0.164376 +95.049 4.825652 +98.0361 0.211423 +105.0333 2.064723 +105.0445 3.264815 +107.0489 0.60503 +111.0439 1.713385 +120.0203 0.48529 +121.0282 28.279896 +121.0394 7.310889 +133.0282 16.988767 +135.0438 17.862774 +138.0308 0.229315 +149.0231 100 +163.0386 53.05963 +167.0337 0.201395 +181.0491 0.351974 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0375239999925725 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0366 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +55.0189 0.129285 +60.9754 0.353328 +63.9625 100 +65.9986 2.712592 +67.019 0.331449 +78.986 18.448221 +90.0349 0.453379 +108.0456 1.284585 +121.0094 0.104117 +145.0093 0.108095 +145.0271 0.2982 +148.0195 0.248235 +159.0427 0.33811 +161.022 0.385975 +165.0156 0.100108 +168.0256 0.218605 +180.0254 0.120366 +185.0216 0.111337 +188.0503 0.137664 +249.0412 0.168094 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617200005441191 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +51.0229 0.237794 +55.0179 0.598339 +60.0807 0.197176 +65.0386 5.052503 +67.0543 0.350393 +73.0284 0.531775 +91.0543 100 +92.0258 0.319986 +92.062 0.251179 +93.0336 1.104597 +93.07 0.103783 +94.0415 0.571296 +95.0493 0.300255 +98.9843 0.582151 +101.0598 0.290581 +109.0283 0.369897 +109.0649 1.600943 +111.0442 3.000451 +119.0493 14.222151 +119.0605 1.745941 +120.0571 1.623226 +121.0285 12.428542 +121.0648 0.718501 +125.0599 0.101159 +135.0441 0.243699 +137.0599 0.277077 +177.9869 0.119911 +181.9982 0.381003 +192.0213 0.201399 +196.0137 0.100634 +197.993 2.806174 +209.9934 0.379571 +212.009 0.213352 +219.0056 0.390976 +219.0449 0.732267 +220.0137 0.924635 +224.068 0.208365 +225.0762 0.247218 +226.0478 1.258912 +232.0142 1.648301 +235.0605 0.609087 +238.0471 0.109712 +245.0217 0.454701 +247.0397 4.816057 +248.0086 0.450442 +248.0277 0.852118 +252.0029 0.202138 +252.0634 1.60971 +253.071 0.444501 +254.0426 0.718775 +260.0087 0.264993 +260.0451 4.756913 +261.0166 2.704061 +268.0334 0.381588 +270.0294 1.680724 +272.0087 34.258501 +273.0163 0.478416 +274.0242 0.492075 +280.058 0.630571 +286.996 0.120496 +288.0038 25.897085 +288.0399 39.993086 +289.0114 17.997002 +290.0192 4.738494 +298.0243 1.759647 +301.012 0.46997 +302.0197 0.113267 +316.0351 32.087265 + +# SampleName = Bromochlorophen +# InChI = InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2 +# InChIKey = TYBHZVUFOINFDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 422.8195 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +78.9189 43.467813 +124.9799 0.373644 +204.9061 100 +342.8929 0.865066 +386.8431 0.236502 +422.8198 0.186227 + +# SampleName = 8phiC8SPC +# InChI = InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19) +# InChIKey = KCKCVKAROJRVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.031259999957455875 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0959 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000101100000000001010100000100000100001101011111000100110001011101000110101001111000000000000000000000000000 +63.9625 2.486403 +79.9574 17.935574 +80.9652 1.576591 +95.0139 0.123657 +106.0424 0.529446 +119.0502 0.601323 +155.9888 1.135182 +158.9759 0.110535 +170.0044 100 +171.0119 0.110496 +183.0122 12.968147 +184.02 0.448694 +197.0278 1.248178 +201.9942 2.030752 +211.0435 0.382824 +217.1233 0.198535 +225.0593 0.115615 +239.0748 0.14512 +281.0854 1.2312 +299.0959 2.661204 + +# SampleName = Cathine +# InChI = InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 +# InChIKey = DLNKOYKMWOXYQA-IONNQARKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009964000014406338 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.107 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000010001000010000000100001000101110001110111111000000000000000000000000000 +56.0495 2.151927 +65.0385 0.776927 +77.0384 0.26192 +79.0542 0.646991 +89.0383 0.122177 +91.0542 46.154879 +92.0619 0.131222 +93.0573 0.130637 +93.0698 1.133627 +94.0651 0.116055 +95.0491 0.542391 +104.0495 0.81698 +105.0447 0.16761 +105.0699 0.486636 +106.0651 1.15723 +115.0542 100 +116.062 3.326432 +117.0698 93.155627 +118.065 3.941666 +119.0729 11.846091 +133.0648 0.151249 +134.0964 21.215314 +143.0606 0.142337 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01797599998099031 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.1085 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +91.0553 2.881775 +102.0349 100 +107.0502 21.048609 +116.0506 81.942224 +146.0246 10.456143 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0375239999925725 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0366 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +60.9754 0.171217 +63.9625 97.744959 +65.9986 1.722551 +67.019 0.551362 +78.986 100 +85.0295 0.183024 +90.035 0.6133 +108.0456 9.342311 +145.0272 0.637866 +159.0428 3.484656 +161.0221 0.27734 +168.0256 0.240106 +170.0226 0.134239 +185.0222 0.462208 +201.0167 0.238925 +203.0326 0.139499 +208.0572 0.181916 +210.0172 0.163838 +213.0171 0.191141 +228.0633 0.61515 +231.9816 0.148856 +247.0623 0.260628 +248.984 1.416886 +250.049 0.147042 +251.0327 0.164994 +264.0276 0.136275 +276.0644 0.899545 +278.0437 0.39952 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +92.0495 0.560114 +109.0106 0.153359 +124.0216 0.719242 +152.0164 100 + +# SampleName = N-Nitrosomorpholine (NMOR) +# InChI = InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +# InChIKey = ZKXDGKXYMTYWTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046503999996616585 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0659 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000001000000110001000000000010000000110110101000000101100001111110100011101100011000100001101001011111010111000000000000000000000000000 +56.0369 0.293935 +56.0495 2.247078 +57.0573 8.640608 +72.0444 0.111462 +73.0396 10.05096 +86.06 27.124723 +87.0679 41.342289 +117.0658 100 + +# SampleName = Haloxyfop +# InChI = InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) +# InChIKey = GOCUAJYOYBLQRH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04617200005441191 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0401 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000001000010000010000100110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +53.0386 0.227393 +55.0179 1.01734 +55.0543 0.351082 +63.023 0.476298 +64.0309 0.230286 +65.0386 18.729565 +67.0543 0.579207 +69.0335 0.239541 +69.07 0.122334 +73.0285 0.745799 +75.0229 1.174103 +77.0386 0.209091 +79.0543 0.370226 +81.0336 0.595494 +81.07 0.349385 +83.0492 0.129855 +91.0543 100 +92.0257 2.067412 +92.0621 0.892283 +93.0336 1.050805 +93.07 0.423152 +94.0414 1.167193 +95.0492 0.424397 +98.9843 0.48941 +101.0599 0.184271 +105.0338 0.118342 +105.0448 0.205026 +107.0494 0.120894 +109.0286 1.786837 +109.0649 1.472797 +111.0442 3.008457 +119.0368 0.490497 +119.0493 5.559395 +119.0605 1.271116 +120.0571 1.785994 +121.0285 5.717965 +121.0398 0.428158 +121.0649 1.248676 +137.0599 0.121113 +169.9742 0.238942 +175.0185 0.621219 +177.9869 0.289744 +178.0466 0.129501 +179.9824 0.242117 +181.9981 0.557915 +184.0759 0.108587 +189.0389 0.34372 +192.0213 1.149087 +195.006 0.223754 +196.9854 0.196431 +197.993 5.777875 +198.0532 0.438694 +199.0368 0.821397 +203.0135 0.68998 +205.9985 0.413617 +206.0414 0.934135 +208.0371 0.397208 +209.045 4.851101 +212.0086 0.501998 +212.0706 0.430331 +216.0257 3.019165 +219.0061 1.045457 +219.045 0.503939 +220.014 1.272764 +220.0325 0.218932 +221.0242 0.111395 +222.0119 0.388051 +224.0074 0.452612 +224.0681 0.367699 +225.0763 0.433029 +226.0476 6.212259 +232.014 3.13758 +234.0527 0.121895 +235.0029 0.48576 +235.0606 1.334798 +237.04 2.453448 +238.0482 0.293981 +243.0058 0.214976 +244.0138 0.993715 +245.0217 1.465532 +246.031 1.420762 +247.0398 1.338473 +248.0278 0.547672 +252.0027 2.433279 +252.0634 1.292677 +253.0348 0.105693 +253.0713 0.290281 +254.0426 2.351589 +260.0086 0.610182 +260.0451 1.88098 +261.0166 5.711458 +268.0338 0.127572 +269.0201 0.301147 +270.0294 1.209802 +272.0088 57.908395 +274.0247 0.213743 +280.0583 0.317019 +288.0037 43.400264 +288.0388 4.742222 +289.0115 2.431655 +290.0192 1.436902 +298.0248 0.629252 +301.0114 0.125228 +316.0349 1.198802 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = OFCNXPDARWKPPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013252000030661293 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0458 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000110000000000010001000001010110010000000010101110010001000010010001001110111100010000010100111000101100001100011111000000000000000000000000000 +54.0339 0.148156 +81.0447 0.270413 +94.0399 1.169852 +109.0397 0.430116 +110.0349 1.717264 +120.0192 0.333492 +137.0459 100 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.123 +# NumPeaks = 132 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +51.0229 0.318819 +53.0386 0.90281 +55.0178 0.111885 +63.0229 2.353839 +65.0386 8.384572 +66.0464 0.163308 +69.0334 0.123018 +77.0385 1.395898 +78.0463 0.568287 +79.0542 2.718833 +81.0334 0.17667 +89.0385 60.299927 +90.0338 1.890188 +90.0464 1.752593 +91.0542 26.513016 +93.0699 1.035023 +94.0412 0.109174 +95.0491 3.554588 +103.0543 0.32508 +104.0495 2.637002 +105.0334 0.293782 +105.0447 1.698036 +106.0412 0.114163 +107.0491 1.87019 +108.0568 0.168071 +109.0647 0.17214 +115.0415 0.937795 +115.0545 0.56636 +116.0494 100 +117.0572 7.957968 +118.0415 0.357802 +118.0652 0.953953 +119.0367 0.170073 +119.0492 0.631489 +119.0603 0.102937 +121.0648 4.630469 +128.0496 0.570516 +128.062 0.465437 +129.0697 0.160624 +130.0287 0.354107 +130.0651 0.405478 +132.0444 4.427468 +133.0523 0.280026 +134.06 5.903425 +135.044 1.216293 +135.0552 0.458126 +139.0539 0.611406 +140.0494 0.77835 +140.062 0.110584 +141.0699 1.568201 +142.0649 0.10683 +145.065 0.186055 +146.0599 1.45984 +147.0678 0.133028 +148.0757 0.316656 +151.054 0.585871 +152.062 8.713674 +153.0575 0.144058 +153.0699 2.343166 +154.0651 0.99045 +154.0775 0.15468 +155.0604 0.464324 +155.0728 0.150056 +155.0854 0.116023 +156.0807 0.190342 +161.0472 0.665381 +164.0618 0.593675 +165.0699 14.103653 +166.0653 2.410724 +166.0777 5.166427 +167.073 3.513294 +167.0854 3.686183 +168.0571 0.122585 +168.0807 1.166719 +169.0648 1.863005 +175.0542 0.101259 +176.062 5.03002 +177.0572 0.37777 +177.0699 5.007697 +178.0658 4.287254 +178.0776 21.942183 +179.0611 0.73432 +179.0731 5.390684 +179.0854 9.661969 +180.0807 28.022012 +181.0648 2.351065 +181.0886 2.691294 +181.1011 0.179735 +182.0597 0.153988 +182.0724 0.765021 +183.0808 0.100162 +189.0574 0.902237 +189.0699 2.036961 +190.0651 3.18463 +190.0777 1.204553 +191.0729 1.291317 +191.0853 0.723626 +192.0571 0.512436 +192.0807 2.847034 +193.0886 10.031474 +194.0726 9.267331 +194.0964 11.747712 +195.0804 2.798336 +195.1046 0.314525 +196.0759 0.514866 +196.112 0.129516 +202.065 0.33212 +203.0729 7.220814 +204.0809 5.175704 +205.0763 0.43737 +205.0885 0.703947 +206.0601 15.419256 +206.0964 1.981702 +207.0679 11.598925 +207.0804 6.494286 +207.1038 0.895133 +208.0757 2.748145 +208.0882 1.999906 +209.0835 7.998882 +210.0676 0.578375 +210.0913 0.304951 +211.0757 0.423426 +219.0681 0.164175 +220.0756 1.754237 +221.0481 0.113061 +221.0834 1.005606 +222.0913 4.525924 +223.0991 2.162456 +224.1071 2.003614 +235.0636 0.152428 +235.0753 1.223363 +236.0705 0.320773 + +# SampleName = Hydrocodone +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 +# InChIKey = LLPOLZWFYMWNKH-CMKMFDCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019532000010258344 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 131 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110000001001010110001001001110110101110001111001000011000011111111011111111111111000000000000000000000000000 +55.0179 0.123335 +58.0652 1.609633 +70.0651 0.262533 +79.0543 0.10678 +82.0652 0.196528 +83.0491 0.111126 +84.0807 0.717491 +86.06 0.242145 +91.0541 0.119174 +94.0651 0.207255 +96.0807 0.120508 +100.0756 0.565317 +110.0601 0.872031 +112.0756 0.117453 +115.054 0.510822 +128.0618 1.229591 +129.0699 0.594025 +131.0491 0.105912 +131.0855 0.197241 +134.0964 0.237385 +137.0596 1.28933 +141.0698 2.754506 +142.0777 0.205214 +143.0494 0.388213 +143.0856 0.715892 +144.0571 0.339867 +145.0647 0.25215 +148.0757 0.347635 +149.0834 0.12428 +150.0913 0.648355 +151.0753 0.209482 +152.0619 0.383353 +153.0698 4.368379 +154.0778 0.515235 +155.0493 0.131213 +155.0855 1.972368 +156.0569 1.073221 +157.0649 0.580112 +158.0727 0.488099 +159.0804 1.275619 +161.0596 0.64089 +162.0912 0.572307 +163.0753 0.228646 +163.0991 0.457798 +165.0699 4.376319 +166.0777 0.216485 +167.0857 0.538759 +168.057 0.457946 +169.0645 0.673097 +169.0759 0.352706 +169.1011 0.327254 +170.0726 1.537503 +171.0804 18.113758 +172.0519 0.293333 +172.0883 0.11904 +173.0962 0.483253 +174.0678 0.456392 +175.0752 0.649325 +176.1074 0.109941 +179.0855 0.303096 +181.0647 10.427006 +182.0727 1.078617 +183.0805 10.867961 +184.0519 0.612424 +184.0882 0.26942 +185.0597 6.21042 +185.096 3.117669 +186.0676 1.153144 +187.0754 2.688115 +187.1117 0.393723 +188.0832 0.129776 +189.0908 0.740469 +191.0855 0.296347 +193.0648 1.325713 +194.0726 0.755915 +195.0805 0.984082 +197.0599 0.374963 +197.096 1.593973 +198.0676 2.248688 +198.1043 0.11525 +199.0752 100 +200.0826 0.703459 +201.0907 1.538519 +203.0942 0.401948 +203.1061 0.494737 +207.0804 0.347591 +208.0885 0.28395 +209.0605 0.371448 +209.0961 0.626595 +210.0678 0.671771 +211.0754 2.230403 +211.1121 0.215097 +212.083 0.590936 +213.091 16.630831 +214.0625 0.23317 +214.0859 0.128248 +214.0989 0.248067 +215.1068 1.263561 +217.086 0.128341 +223.0753 0.41229 +225.091 4.637738 +226.0868 0.118233 +226.0988 0.236594 +227.0703 0.105501 +227.1064 0.47549 +228.0776 0.369434 +228.102 0.46187 +229.1223 0.406481 +237.0913 0.100107 +239.1068 0.284195 +241.0858 16.54393 +242.0937 0.296797 +242.1175 0.272433 +243.1016 5.812805 +251.1068 0.126756 +254.1176 0.106009 +255.1019 0.451806 +256.1327 0.397235 +257.1174 1.721383 +257.1412 0.27854 +266.1175 0.237375 +267.1257 0.288836 +268.1335 0.375167 +269.1173 0.253587 +270.1114 0.150968 +272.1284 0.13137 +272.1649 0.196275 +282.1483 0.326389 +284.1277 0.218161 +285.1361 1.746554 +300.1594 21.532456 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0375239999925725 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0366 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +63.9625 40.898817 +65.9986 0.331149 +67.0189 0.164161 +78.986 100 +90.0349 0.194686 +108.0456 5.724978 +145.0273 0.229522 +159.0429 1.346732 +185.0221 0.105189 +213.017 0.185646 +228.0628 0.168412 +248.0329 0.204445 +248.9841 1.38963 +251.0327 0.427621 +276.0643 2.194833 +278.0436 0.451071 +340.0259 0.209996 + +# SampleName = Isoxaflutole +# InChI = InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 +# InChIKey = OYIKARCXOQLFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0375239999925725 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.0366 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000100000000000000000001000000001000101111110111100010100000001010000110001101100001000110000100000101100110000100010110010001011101010111001111111000000000000000000000000000 +60.9755 0.251181 +63.9625 100 +65.9986 2.451356 +67.019 0.509381 +78.986 41.931721 +90.0351 0.54177 +108.0456 3.780188 +145.0271 0.460353 +148.0196 0.102282 +159.0429 1.401289 +161.0221 0.488228 +165.0157 0.10636 +168.0257 0.201992 +170.0224 0.184913 +185.022 0.333381 +188.0505 0.16203 +201.0168 0.137941 +208.057 0.110119 +228.0632 0.131486 +248.9839 0.245018 +278.0435 0.211142 + +# SampleName = 2-Hydroxybenzothiazole +# InChI = InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YEDUAINPPJYDJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0165 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001100010010001001100011100000000010100011000001000001100011111000000000000000000000000000 +53.0386 0.285572 +63.0228 0.208316 +65.0386 12.159804 +68.9792 0.362169 +80.0494 29.709877 +81.0336 0.284498 +90.0339 4.938156 +91.0417 1.84569 +92.0495 45.582659 +97.0107 6.225328 +108.0027 0.193017 +108.0445 0.137895 +109.0107 25.846595 +119.0366 29.747276 +124.0216 58.306515 +134.0059 3.119069 +136.0394 0.301638 +146.0348 0.706716 +151.0086 0.178034 +152.0164 100 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012740000045141642 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1503 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +93.0344 0.538049 +107.0502 6.33078 +121.0295 36.400732 +125.097 0.562999 +127.1128 53.478097 +134.0373 100 +251.1564 0.466643 +279.15 30.635573 + +# SampleName = Cetirizine N-Oxide +# InChI = InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = IVDOUUOLLFEMJQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03903999999010921 +# MSLevel = MS2 +# IonizedPrecursorMass = 405.1576 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000011001000100000111010100110110101110010101100000111111111111001010111110111111101001111111011111000000000000000000000000000 +56.0495 4.010629 +58.0651 2.477579 +68.0494 0.499412 +70.0651 2.61677 +71.0604 0.221488 +72.0808 0.382087 +78.0464 0.561325 +79.0541 0.119248 +82.0651 0.435636 +83.0603 0.633462 +84.0682 1.81305 +84.0807 0.565755 +85.0759 0.13848 +86.06 4.094426 +86.0964 0.451753 +91.0542 0.901022 +95.0492 0.113433 +97.0761 0.528755 +98.0601 0.247542 +98.0839 0.813639 +99.0917 4.354211 +100.0757 0.212458 +102.0464 0.131524 +103.0389 0.74257 +103.0542 2.156919 +104.0494 0.231895 +104.062 1.666983 +105.0699 1.086153 +111.0916 0.427878 +116.0495 0.792159 +125.0153 0.724887 +128.0494 0.846245 +130.0652 0.612968 +132.0656 1.009712 +137.0153 0.893351 +138.0105 0.28531 +138.0231 0.91968 +139.0308 0.460514 +139.054 0.148056 +144.0654 0.262946 +146.0599 0.498723 +146.0813 0.251656 +152.0619 0.412463 +153.0699 0.375247 +154.0776 0.235895 +158.0811 0.209441 +160.0968 0.11875 +163.0537 0.140071 +164.0262 0.403859 +164.0616 0.271358 +165.0699 52.629164 +166.0777 100 +178.0777 0.675746 +179.0855 2.678505 +180.0934 0.180623 +181.0648 0.136788 +183.0804 2.525655 +187.1077 0.296732 +193.0761 3.43976 +193.0886 1.530872 +194.0964 0.107381 +199.0309 1.651933 +201.0466 30.899409 +205.0888 0.187005 +206.0965 1.785314 +207.1044 0.187552 +215.0624 0.134135 +216.0574 0.602198 +227.0497 0.430619 +228.0575 9.83398 +240.0574 4.592314 +242.0731 1.614873 +283.0997 0.16287 + +# SampleName = Bromochlorophen +# InChI = InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2 +# InChIKey = TYBHZVUFOINFDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 422.8195 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +78.9189 100 +124.9799 1.255115 +204.906 50.277914 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04490000003443129 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.1928 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +53.0387 0.180487 +54.034 0.100519 +55.018 6.654264 +56.0496 1.399328 +57.0448 0.14379 +65.0386 0.800491 +67.0417 0.164171 +67.0543 0.134842 +68.0496 1.547375 +69.0336 0.75019 +69.0448 0.277837 +70.0652 4.701756 +71.0128 0.230397 +71.0604 0.235347 +77.0387 1.09935 +79.0543 4.230485 +80.0495 1.324948 +81.0335 1.911052 +81.0573 0.513711 +82.0652 2.91122 +85.0761 0.54779 +87.0918 0.465909 +90.0337 0.154524 +91.0417 0.265786 +94.0652 0.708384 +95.0492 3.72608 +96.0444 0.764999 +96.0808 0.629682 +98.0601 13.521176 +105.0448 2.464861 +106.0527 2.188098 +106.0652 0.206699 +107.0493 2.447079 +109.0285 0.838729 +118.0526 0.15209 +119.0367 0.24495 +120.0446 0.215984 +120.0557 0.185481 +121.0284 0.458669 +121.076 0.284644 +122.0601 0.136772 +123.0916 0.255226 +124.0758 1.131591 +131.0482 0.133698 +131.0605 0.175077 +132.0681 0.453055 +133.0397 1.777577 +133.0635 0.276254 +133.076 0.202153 +134.0475 0.229779 +134.06 0.256478 +135.0442 4.263324 +135.0554 1.994496 +144.0559 0.171414 +145.0397 0.156633 +146.0235 0.196668 +147.0316 0.90959 +147.0555 2.363416 +147.0668 0.754924 +148.0396 0.188155 +148.0746 0.536748 +149.0711 0.284552 +149.0823 0.176293 +150.0551 2.451745 +158.0716 0.293286 +159.0557 0.917337 +159.0665 0.540377 +160.0507 3.199191 +160.0744 0.877952 +161.0349 1.320849 +161.0584 0.144623 +161.0711 2.843506 +161.0819 0.267091 +162.0425 0.279895 +162.0539 0.219976 +162.0663 0.533383 +163.0392 0.15604 +163.0502 0.733417 +172.0746 0.545623 +173.0347 0.482345 +173.0587 0.266378 +173.0826 0.922872 +174.0662 0.592153 +174.0902 8.666998 +175.0505 1.50184 +175.0617 1.416687 +175.098 0.500085 +176.0581 0.794281 +176.0695 0.992439 +176.0817 0.309543 +177.066 7.905373 +177.0772 4.545202 +178.0615 1.062778 +184.0506 0.140004 +185.0824 2.807399 +186.0665 2.015764 +186.0902 3.157217 +187.0506 0.997207 +187.098 0.662087 +188.0456 4.836281 +188.0697 0.520142 +189.0539 0.395791 +189.0661 4.853159 +189.0772 4.000797 +190.0614 2.669906 +190.0741 0.161768 +190.0849 0.265694 +191.0817 3.284739 +191.0916 0.212148 +199.0982 0.148033 +200.07 0.452863 +200.106 0.229906 +201.0772 3.115533 +202.0612 0.236978 +202.0851 2.788926 +203.0928 20.87857 +204.0771 10.624802 +205.0723 23.433703 +206.0563 2.113983 +206.0802 3.193756 +206.0927 0.183576 +211.0978 0.290167 +212.045 0.171005 +213.0779 0.209334 +214.0613 1.901019 +214.085 0.231698 +215.0566 0.174481 +215.0928 1.390331 +216.0774 0.295816 +216.089 0.236068 +217.0723 12.230323 +218.0802 4.485442 +219.088 1.188954 +221.1036 4.818391 +222.0875 0.627719 +227.0567 0.555477 +227.0929 0.58998 +229.0723 10.004831 +229.1091 0.739843 +230.0802 0.799392 +230.0914 0.145176 +231.0879 100 +232.0958 5.459248 +233.1035 7.340732 +243.088 3.333291 +244.0835 1.209851 +244.0947 0.201454 +244.1196 0.249975 +245.1035 3.651179 +247.0829 1.077953 +247.1193 5.854093 +252.1248 0.690303 +253.1324 0.891562 +255.0877 1.047092 +256.0835 0.25022 +257.1036 4.278883 +258.099 0.162325 +259.12 1.1391 +267.0879 0.170361 +272.1148 1.249593 +274.1302 1.920202 +282.135 0.583085 +285.0986 0.156995 +308.1141 0.164394 +310.1301 4.688827 +328.1419 0.511706 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01344199984032457 +# MSLevel = MS2 +# IonizedPrecursorMass = 562.2939 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +60.9849 0.182896 +62.9641 6.894532 +64.0193 0.127961 +64.9798 0.487304 +66.0349 1.787698 +68.0142 0.149975 +68.9982 0.654274 +73.0295 40.240877 +75.0006 0.137184 +78.9591 7.957361 +82.0299 12.783166 +86.0247 0.100582 +86.9642 0.13284 +87.0004 0.115713 +87.9957 0.4199 +88.9798 0.160997 +96.0092 3.743091 +97.0295 12.981997 +102.959 0.334417 +110.0248 83.930021 +126.0198 0.166517 +148.1133 0.15167 +152.0354 0.137871 +161.0524 0.117489 +166.1235 0.437304 +179.0633 0.769207 +192.1394 0.357725 +195.058 2.093951 +196.1343 3.587095 +198.1054 0.536115 +213.0685 2.3939 +220.1342 100 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012740000045141642 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1503 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +71.0502 0.849195 +75.024 4.270132 +93.0346 7.45494 +107.0503 7.825565 +119.0138 1.005236 +121.0295 71.239886 +125.097 3.049441 +127.1128 97.677445 +134.0373 100 +167.0243 2.977406 + +# SampleName = Hydrocodone +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 +# InChIKey = LLPOLZWFYMWNKH-CMKMFDCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019532000010258344 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110000001001010110001001001110110101110001111001000011000011111111011111111111111000000000000000000000000000 +58.0652 0.145872 +183.0805 0.46743 +185.0593 0.129964 +199.0752 2.969021 +211.0751 0.178526 +213.0909 0.353252 +225.0914 0.26913 +241.0858 0.916979 +243.1015 1.512456 +257.1174 0.525579 +269.1176 0.161231 +285.1356 0.182782 +300.1593 100 + +# SampleName = N-Nitrosomorpholine (NMOR) +# InChI = InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +# InChIKey = ZKXDGKXYMTYWTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046503999996616585 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0659 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000001000000110001000000000010000000110110101000000101100001111110100011101100011000100001101001011111010111000000000000000000000000000 +55.0417 0.211872 +56.0369 1.441052 +56.0495 7.109826 +57.0573 23.269045 +58.0287 0.386832 +58.0651 0.364306 +72.0444 0.27942 +73.0397 24.029757 +86.0601 59.569582 +87.0679 58.798067 +117.0659 100 + +# SampleName = Amisulpride N-Oxide +# InChI = InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) +# InChIKey = LLIKIPAUZJTRGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0179640000510517 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1744 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000001000100111101100100010101001101011110111111101100101000001011111011110110101111111101111111111011111111011111111111000000000000000000000000000 +58.0651 0.229918 +67.0542 0.218897 +74.06 1.072074 +82.065 0.142181 +84.0808 1.105844 +85.0648 0.189258 +98.0964 3.407202 +110.0964 0.969531 +111.1043 0.109343 +127.123 0.4892 +128.107 0.734579 +149.0466 0.755449 +168.0114 0.109933 +196.0064 5.810834 +214.0169 3.859514 +242.0481 100 +259.075 0.253141 +325.1222 0.255373 +368.1648 0.133797 +386.1742 0.116409 + +# SampleName = N-Nitrosomorpholine (NMOR) +# InChI = InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +# InChIKey = ZKXDGKXYMTYWTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046503999996616585 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0659 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000001000000110001000000000010000000110110101000000101100001111110100011101100011000100001101001011111010111000000000000000000000000000 +55.0416 0.199833 +56.0369 3.684161 +56.0495 17.994315 +57.0573 46.827044 +58.0287 1.569501 +58.0651 0.860133 +72.0444 0.660504 +73.0397 40.716899 +86.06 100 +87.0679 60.246744 +117.0659 79.707371 + +# SampleName = Risperidone +# InChI = InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +# InChIKey = RAPZEAPATHNIPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019676000022172957 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.2191 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000001000010011000010001111010010111000010101111111001011011100011111110110111000010011000111101101011111011111111000000000000000000000000000 +53.0022 0.210836 +54.0338 0.110619 +55.0542 2.790399 +65.0385 1.079171 +67.0178 0.358269 +67.0417 0.308994 +67.0542 2.961422 +68.0495 4.516145 +69.0335 18.345627 +79.0541 0.105057 +80.0494 0.361043 +82.0651 15.546437 +92.0495 0.102666 +94.0651 0.155881 +98.0964 0.188065 +99.0916 0.22874 +106.0651 0.424392 +107.0729 1.626233 +108.0444 0.179835 +108.0808 0.125113 +110.06 25.489518 +119.0605 0.102112 +120.0807 0.414907 +121.0759 0.264677 +122.084 0.1733 +122.0964 0.115101 +123.0678 0.103475 +123.0916 0.596861 +124.0758 0.572157 +125.0709 1.220779 +132.0809 0.239818 +133.0886 0.272527 +135.0918 0.119983 +146.0966 0.145423 +148.112 2.043152 +149.0707 0.229297 +150.0788 2.867599 +161.0711 0.13886 +163.0865 3.407079 +163.1229 3.251458 +167.0816 0.251684 +173.1072 0.140168 +176.0948 0.174391 +191.1178 100 + +# SampleName = Propoxyphene +# InChI = InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 +# InChIKey = XLMALTXPSGQGBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0051679999728548864 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2271 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110000001000100100000000000101110000011011011001000001001001100111011111111111111000000000000000000000000000 +56.0494 0.233718 +58.0651 100 +91.0542 0.771629 +105.07 0.215177 +143.0856 1.947809 +181.1017 0.10772 +221.1332 0.132844 +266.1904 1.604209 + +# SampleName = Kresoxim-methyl acid +# InChI = InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+ +# InChIKey = LXOPDEDFRXZTNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03402400000140915 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.123 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001110011110011011111101111111000000000000000000000000000 +50.0151 5.129616 +51.0229 8.275583 +52.0182 0.211072 +52.0308 0.156927 +53.0022 3.155596 +53.0386 3.730562 +53.9975 0.805354 +55.0179 0.747153 +61.0073 3.362318 +62.0151 13.464771 +63.0229 94.356645 +64.0182 9.018481 +64.0307 1.221513 +65.0386 20.389662 +66.0464 0.516015 +67.9892 0.492411 +74.015 1.210446 +75.0229 2.749533 +76.0181 0.315838 +76.0306 0.999804 +77.0385 6.479896 +78.0464 1.951089 +79.0179 0.310613 +79.0543 0.814201 +81.0335 0.683791 +86.015 0.306142 +87.0229 1.12634 +88.0182 2.732732 +88.0307 2.228777 +89.0386 100 +90.0339 7.360035 +90.0464 4.237677 +91.0542 5.9516 +94.0414 0.20529 +95.0491 12.913425 +98.0152 0.190763 +99.0229 0.697582 +101.0386 0.184838 +102.0337 0.298446 +102.0464 3.189735 +103.0543 1.066011 +104.0494 1.628718 +105.0447 6.534341 +107.0492 0.327612 +108.0443 0.153877 +113.0386 2.547726 +114.0339 2.760291 +114.0464 0.249632 +115.0416 0.681235 +115.0542 10.376202 +116.0495 5.148921 +117.0573 1.319921 +119.0494 0.581868 +125.0386 1.886002 +126.0464 4.857204 +127.0417 0.275044 +127.0542 2.785912 +128.0494 0.650366 +128.062 4.031828 +129.0446 1.105948 +132.0439 0.146169 +137.0387 0.645176 +138.0465 0.242163 +139.0542 10.198536 +140.0495 4.085403 +140.0621 0.713395 +141.07 0.315758 +143.049 0.266737 +145.0647 1.532324 +146.0602 0.203344 +149.0385 0.939491 +150.0464 15.678692 +151.0542 5.917544 +152.0621 38.089199 +153.0575 1.12634 +153.0697 1.567177 +154.0653 0.856628 +155.0604 3.382793 +161.0379 0.201591 +162.0464 0.733473 +163.0542 11.618898 +164.0501 1.480066 +164.062 6.296019 +165.0699 24.202241 +166.0651 2.119954 +167.0491 0.255184 +167.0728 1.637555 +168.057 2.344264 +169.0648 21.361837 +170.0602 1.038359 +174.0465 1.000285 +175.0421 0.195356 +175.0543 0.315064 +176.062 13.666078 +177.0574 9.75956 +177.0695 4.118074 +178.0655 3.170613 +178.0776 9.254403 +179.0604 7.476524 +179.0729 0.661959 +180.0806 2.380838 +181.0646 0.289215 +185.0597 0.255389 +187.054 0.927891 +188.0494 2.428015 +188.0624 0.205762 +189.0572 0.259331 +189.0699 2.163138 +190.0651 4.749239 +191.0729 3.204204 +192.0569 0.139687 +192.0806 1.203813 +193.065 1.130621 +193.0884 0.571295 +194.0359 0.165869 +194.06 0.733729 +196.0522 0.752503 +201.0574 1.649697 +202.0653 0.263093 +203.0605 0.206009 +203.0731 0.324889 +204.0555 0.279836 +204.0809 0.59422 +206.0602 0.638506 +220.0758 0.270248 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +73.0284 0.135298 +85.0284 0.250301 +115.039 0.328548 +119.0349 0.103437 +133.0496 0.457547 +136.0618 100 +268.104 4.375372 + +# SampleName = Hydrocodone +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 +# InChIKey = LLPOLZWFYMWNKH-CMKMFDCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019532000010258344 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.1594 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110000001001010110001001001110110101110001111001000011000011111111011111111111111000000000000000000000000000 +58.0652 1.126082 +84.0808 0.239177 +86.06 0.149203 +100.0756 0.335029 +110.0599 0.326644 +128.0615 0.162277 +137.0597 0.63172 +141.0698 0.151838 +150.0914 0.356886 +153.0697 0.34369 +159.0802 0.149713 +161.0596 0.274967 +162.0911 0.289666 +163.0752 0.166793 +165.0697 0.5765 +169.0645 0.160369 +170.0722 0.17357 +171.0804 1.555435 +175.0754 0.388921 +181.0648 2.409549 +183.0805 7.396344 +185.0596 1.475217 +185.0962 0.371765 +186.0674 0.229877 +187.0754 1.268178 +189.0909 0.444443 +193.0646 0.578169 +195.0803 0.2107 +197.0962 0.703023 +198.0673 0.304591 +199.0752 48.676701 +200.083 0.18295 +201.0908 0.905136 +203.0944 0.15907 +203.1063 0.217235 +207.08 0.172178 +209.0962 0.208757 +211.0753 2.011107 +212.0833 0.230132 +213.091 6.748005 +215.1067 0.863205 +217.0857 0.215371 +225.091 3.671881 +227.1066 0.225431 +229.1218 0.381753 +239.1064 0.509362 +241.0859 13.789385 +242.0937 0.199292 +243.1016 9.847179 +251.1073 0.313961 +255.1016 0.211035 +257.1172 2.841618 +257.1398 0.142532 +267.1254 0.162787 +269.1177 0.512266 +269.1402 0.14596 +271.1321 0.288551 +272.1278 0.247522 +272.1646 0.176537 +282.1486 0.611373 +285.1358 2.076004 +300.1593 100 + +# SampleName = Risperidone +# InChI = InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +# InChIKey = RAPZEAPATHNIPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019676000022172957 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.2191 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000000000000000010001001000010000001000010011000010001111010010111000010101111111001011011100011111110110111000010011000111101101011111011111111000000000000000000000000000 +50.0151 0.241831 +51.0229 0.141245 +52.0182 0.153205 +53.0022 5.12571 +53.0386 4.818595 +53.9975 1.573151 +54.0339 7.313957 +55.0542 100 +56.0129 0.10288 +56.0494 0.715932 +58.0652 0.139192 +63.0229 0.199426 +64.0308 0.239328 +65.0386 25.948802 +66.0338 0.503299 +66.0464 2.256228 +67.0178 8.477935 +67.0417 14.749096 +67.0542 15.466414 +68.0495 69.224177 +69.0335 68.412736 +70.0287 0.200118 +70.0651 0.254988 +77.0385 0.25186 +78.0338 0.984506 +78.0463 0.411951 +79.0416 0.208555 +79.0542 3.2425 +80.0494 14.866044 +81.0335 0.749183 +81.0447 0.483634 +81.0573 2.873317 +82.0651 75.431616 +83.0729 0.11946 +91.0417 3.640141 +91.0542 0.757054 +92.0495 1.728711 +93.0334 0.126053 +93.0573 0.807283 +94.0288 0.691433 +94.0652 6.64845 +95.049 1.352577 +95.0604 0.810968 +95.073 2.329541 +96.0444 0.751187 +96.0809 0.173109 +97.0397 0.376919 +97.0761 0.257653 +98.0964 0.49863 +99.0917 1.761687 +100.0757 0.163378 +103.0542 0.248253 +104.0495 1.404209 +105.0448 1.890986 +106.0526 0.771652 +106.0651 3.218383 +107.0604 2.866591 +107.073 7.812654 +108.0443 2.163936 +108.0808 0.947775 +109.0522 0.139692 +109.076 0.24179 +110.0601 20.528545 +115.0542 0.13857 +118.065 0.490839 +119.0604 1.251148 +120.068 0.25321 +120.0807 0.932518 +121.076 4.711824 +122.0598 0.435793 +122.0839 1.739509 +122.0967 0.151398 +123.0679 1.230352 +123.0917 0.584444 +124.0757 0.604348 +125.071 5.330387 +130.0651 0.673182 +131.0604 1.067769 +131.0729 0.202245 +132.0681 0.809381 +132.0808 2.70778 +133.0448 0.204704 +133.0762 0.799178 +134.0601 0.154702 +135.0553 3.626437 +135.0915 0.452283 +147.0917 0.876915 +148.0995 0.392493 +148.1121 0.766072 +149.071 3.606647 +150.0788 11.94298 +161.071 2.735095 +162.0475 0.213504 +163.0865 2.868945 +163.1231 1.71819 +167.0816 0.194969 +175.0864 1.161523 +176.0946 0.133001 +189.102 0.123556 +191.1179 12.018558 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.045736000004126254 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.233 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +279.233 100 + +# SampleName = Bromochlorophen +# InChI = InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2 +# InChIKey = TYBHZVUFOINFDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 422.8195 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +78.9189 100 +89.0033 0.401878 +124.9799 0.576057 +204.9061 1.764986 + +# SampleName = Fosinopril +# InChI = InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1 +# InChIKey = BIDNLKIUORFRQP-FKDWWROVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01344199984032457 +# MSLevel = MS2 +# IonizedPrecursorMass = 562.2939 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000010001000000011000000010110011110011100101000000011101001100111101011101000111111001111111001111111111111000000000000000000000000000 +60.9849 0.186749 +62.9641 12.450608 +64.0193 0.246183 +64.9798 0.826668 +66.0349 3.317414 +68.0141 0.82897 +68.9982 1.632252 +73.0295 37.555081 +76.9797 0.110069 +78.9591 12.059373 +82.0299 23.338194 +83.0138 0.126152 +86.0248 0.145601 +86.9642 0.515882 +87.0004 0.257355 +87.9959 0.170186 +88.9797 0.153976 +93.9826 0.276442 +96.0092 9.866528 +97.0295 13.383078 +102.9591 0.567563 +108.0456 0.153878 +109.0169 0.177316 +110.0248 100 +126.0197 0.245397 +148.1132 0.264841 +166.1236 0.211463 +195.0582 0.663513 +196.1343 1.16726 +213.0692 0.284001 +218.1192 0.136689 +220.1343 30.82459 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019656000006307295 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.2136 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +71.049 1.456305 +86.0599 0.106774 +100.0756 0.246222 +128.0705 0.366463 +156.1019 16.190878 +235.1189 16.069574 +247.1184 0.165123 +275.1501 1.436764 +292.1768 0.567789 +375.1899 0.14485 +390.2134 100 + +# SampleName = N-desmethylpheniramine +# InChI = InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3 +# InChIKey = GDCVFNAQLOMGMS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000100010000001000010100010000001100110100110010000000000011000101101101101011010111101000000000000000000000000000 +65.0385 0.424457 +80.0494 0.315767 +91.0542 18.616112 +92.0494 0.64787 +93.0573 0.262895 +94.0651 0.301188 +103.0541 0.35026 +110.06 1.624409 +115.0542 0.285663 +117.0572 3.939938 +117.0695 0.289106 +118.0651 13.213186 +119.0729 3.369573 +129.0697 0.328849 +141.0701 0.274296 +166.0649 0.199233 +167.0729 68.272641 +168.0807 100 +180.0807 1.95647 +181.0885 1.4155 +193.0887 0.188147 +194.0965 4.713537 +195.1042 1.683926 +196.112 77.183481 + +# SampleName = Bufexamac +# InChI = InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) +# InChIKey = MXJWRABVEGLYDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.1281 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000001000000000000001011000001000000000001010100000001010000111111111110000101100011000001100011011001011011101111111000000000000000000000000000 +57.0698 1.21897 +94.065 0.513757 +95.0491 0.524604 +106.041 0.199531 +107.0491 100 +108.0443 1.514106 +122.06 7.175128 +135.044 0.963159 +150.0549 7.687019 +163.1117 98.420439 +168.0654 7.27158 +191.1067 0.22969 +206.1176 0.320086 +207.1257 0.340508 +224.1281 13.358869 + +# SampleName = Bromochlorophen +# InChI = InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2 +# InChIKey = TYBHZVUFOINFDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 422.8195 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001001000000000000100010000110000000000011100010010000100011100001010010101001111000000000000000000000000000 +78.9189 100 +89.0033 0.201499 +124.9799 1.004325 +204.906 10.078386 + +# SampleName = Lidocaine-N-Oxide +# InChI = InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = YDVXPJXUHRROBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010000001100000110010110110100101010000011101011010010101000001101001101101000111001011111111111000000000000000000000000000 +50.0151 21.427698 +51.023 83.024815 +52.0307 1.157355 +53.0386 41.696269 +54.0338 1.123632 +55.0179 0.557374 +56.0495 11.961868 +58.0651 29.077676 +60.0444 5.805535 +63.0229 6.009298 +65.0386 63.310262 +66.0464 4.08817 +67.0416 2.612364 +67.0542 0.9095 +68.0494 0.638912 +74.0599 2.835515 +75.0229 1.010833 +77.0385 54.680835 +78.0464 13.890721 +79.0542 30.214557 +80.0494 17.141204 +81.0335 3.094505 +81.0573 0.641458 +86.0964 8.303722 +89.0386 13.213562 +90.0464 4.176365 +91.0542 87.780054 +92.0494 5.696626 +93.0573 7.018116 +93.0699 2.350758 +94.0413 1.337359 +94.0651 0.997332 +95.0491 100 +96.0442 2.561919 +102.0464 3.692467 +103.0542 15.771598 +104.0495 30.350745 +105.0448 55.187692 +105.0574 3.155361 +106.0651 72.665896 +107.049 0.719378 +107.073 6.602205 +109.0649 0.988814 +110.0599 0.735128 +115.0542 6.00031 +116.0494 0.63441 +117.0573 6.270337 +118.0651 15.044893 +119.073 1.121452 +120.0808 7.897098 +130.0652 10.503245 +133.0522 2.733788 + +# SampleName = Alfuzosin +# InChI = InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) +# InChIKey = WNMJYKCGWZFFKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019656000006307295 +# MSLevel = MS2 +# IonizedPrecursorMass = 390.2136 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000000000000001001011010010110001111011110110001101111110111111110001111011101011111111111111111011111111111000000000000000000000000000 +53.0022 0.24389 +57.0446 0.118007 +58.0287 0.161532 +58.0651 1.40944 +59.0491 1.456752 +69.0335 0.135558 +71.0491 100 +81.0334 0.1172 +82.0652 0.166085 +86.06 2.723636 +99.044 0.199989 +100.0756 3.708072 +128.0705 2.166201 +156.1019 20.845915 +174.0899 0.188547 +179.0815 0.173449 +187.0739 0.202759 +189.0768 0.113434 +190.0847 0.494666 +191.0815 1.372222 +191.0926 2.249585 +202.061 0.169375 +202.0846 0.311141 +203.0686 0.104442 +203.0927 0.438611 +204.0768 0.438802 +205.0721 0.290063 +205.084 0.252255 +206.0924 0.400317 +216.1006 0.613994 +217.1085 0.117055 +218.0924 0.571632 +219.0876 17.640983 +220.0954 8.563617 +222.0874 0.11255 +229.1083 0.229703 +230.1163 0.17904 +231.0877 1.589619 +231.1239 0.613049 +232.0954 1.067093 +233.1035 0.455848 +234.1111 1.142627 +235.1189 25.850801 +245.1033 0.2587 +246.1109 0.113927 +247.1189 7.052338 +259.1188 4.0749 +260.1266 0.894787 +261.1345 0.460218 +273.1343 0.170836 +275.1501 2.848175 +286.1297 0.536375 +287.1375 0.113404 +302.1611 0.500653 +374.1831 0.266776 +390.213 0.186022 + +# SampleName = Tolnaftate +# InChI = InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 +# InChIKey = FUSNMLFNXJSCDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883599998744103 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1104 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000100000001000100100001000000010001100010110001000010011100000101000000011100111010001110111111000000000000000000000000000 +120.0806 3.807102 +148.0759 100 +164.053 37.139639 +180.0478 31.178278 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007099999947968172 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.1783 +# NumPeaks = 93 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +59.0138 2.747962 +65.9984 0.164671 +67.0301 1.443348 +68.0142 0.256467 +85.0295 1.332992 +92.0508 0.546665 +106.0426 0.302141 +107.0379 0.19013 +108.0455 39.337019 +109.0295 56.082777 +110.0723 1.285079 +112.0403 0.245651 +118.0299 25.421302 +120.0455 5.773018 +121.0295 1.000501 +122.0612 0.175963 +132.0454 0.181771 +133.0295 0.347894 +134.0248 4.304246 +134.0611 19.971889 +135.0452 21.412651 +144.0197 0.142751 +147.0198 0.175378 +148.0404 9.834762 +148.0767 0.614042 +149.0244 0.236281 +150.056 29.215136 +160.0404 2.199188 +160.0768 2.900236 +162.0433 1.677101 +172.015 0.59736 +176.0717 0.925351 +177.0672 1.543243 +177.1033 4.269127 +178.0509 100 +187.0388 12.021068 +189.042 0.153855 +192.0666 3.850265 +202.0622 28.36914 +202.0987 2.385525 +203.0697 1.448211 +204.0653 8.740551 +205.0493 1.107563 +214.0497 0.724578 +215.0575 3.818116 +216.0652 0.888873 +216.0773 0.220979 +217.0735 1.945914 +218.0934 1.672116 +219.0887 16.128819 +219.1134 2.306712 +228.0656 1.23408 +229.0732 7.148187 +229.0855 0.886995 +230.0809 35.265824 +231.0887 8.867762 +241.0736 1.35437 +242.0812 2.102905 +243.0886 2.264 +244.0966 5.318618 +244.1092 1.878769 +245.1043 38.081322 +246.0756 0.714421 +247.1086 3.180861 +256.0965 7.261953 +257.092 0.383027 +257.1043 4.457328 +258.0995 5.264463 +271.0844 0.597086 +271.1201 5.519058 +272.1154 11.410198 +273.1232 35.388621 +288.1465 73.632389 +289.0943 0.193678 +295.0963 0.33713 +296.0906 0.168023 +300.1099 1.248067 +310.1202 1.592407 +311.1152 3.359945 +315.1094 0.295147 +325.1177 0.199457 +337.1312 0.668422 +340.1415 1.388203 +365.1493 1.283966 +379.1779 3.447175 +380.1728 44.72159 +392.1369 2.356908 +420.1314 15.702567 +422.1847 0.166354 +434.1472 0.22319 +435.1549 26.27122 +438.1409 0.18477 +450.1784 25.616121 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +53.0386 0.334194 +58.0287 0.148645 +68.0495 0.439213 +70.0651 2.169926 +80.0495 100 +91.0544 0.220568 +94.0652 0.32305 +96.0444 0.13527 +98.0601 34.261846 +106.0651 0.391349 +117.0573 0.198343 +118.0652 3.154752 +119.073 0.168806 +120.0808 2.124352 +132.0807 0.133146 +134.0601 0.190316 +135.0917 0.168598 +146.0601 7.004481 +148.0759 0.212324 +149.071 1.31734 +149.1074 0.124545 +159.0917 0.666049 +160.0759 0.122742 +177.1024 43.304659 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006347999999434251 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0686 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +57.9757 0.812282 +61.9706 1.80206 +104.038 0.272651 +106.0172 2.735817 +108.9991 0.204358 +115.0301 6.331781 +116.038 34.353695 +117.0459 0.886453 +119.0251 0.509373 +120.9991 2.579583 +131.0251 0.258501 +132.0329 34.079455 +135.0023 1.942429 +136.0098 0.74817 +147.0201 0.345568 +148.0101 0.325999 +149.0179 1.022583 +162.9972 7.489945 +164.005 100 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04097600003660773 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.0895 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +138.9945 100 +174.0913 9.049216 +260.0919 12.551814 +312.0785 14.67348 + +# SampleName = Pheniramine-N-oxide +# InChI = InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = OBBDJQMNZLQVAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.1648 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001011000010010000000000110000001100010101000000001100110110110110000001000011000101101111001011010111111000000000000000000000000000 +65.0386 1.604344 +78.0339 0.205773 +80.0494 0.319933 +91.0542 23.184214 +92.0495 1.121194 +93.0573 0.719233 +94.0652 0.378133 +96.0444 0.378502 +103.0542 0.560957 +104.0494 0.143255 +105.0573 0.145601 +110.0601 2.320534 +115.0542 0.74718 +117.0573 6.993816 +118.0651 18.717042 +119.073 3.598754 +128.0492 0.24182 +128.0621 0.132629 +129.0697 0.180743 +130.0653 0.159193 +141.0699 0.674436 +166.0651 0.779704 +167.073 100 +168.0808 77.021616 +178.0769 0.134012 +180.0808 2.600611 +181.0886 1.096685 +193.0885 0.721622 +194.0965 5.265501 +195.1043 0.927754 +196.1122 21.928787 + +# SampleName = Nornicotine +# InChI = InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 +# InChIKey = MYKUKUCHPMASKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1073 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010110000001100001010100010000001100000101110000011000000011000101001101101011010011101000000000000000000000000000 +70.065 3.431973 +80.0494 11.333334 +106.0651 11.841799 +115.0543 0.384334 +117.0572 2.890279 +119.0729 0.102456 +120.0808 1.495389 +130.0652 25.236164 +132.0807 69.593465 +149.1073 100 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03958400009196339 +# MSLevel = MS2 +# IonizedPrecursorMass = 550.3862 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +84.0455 7.769097 +86.0612 52.986507 +93.0347 9.054664 +94.0302 0.4945 +107.0502 0.980135 +109.0294 0.69864 +114.0926 3.03261 +115.0878 5.049788 +121.0296 100 +122.0374 8.958579 +124.0768 1.13274 +126.0926 0.540437 +134.0371 0.755327 +135.0453 5.782395 +138.0926 1.117668 +140.0716 0.640678 +147.0451 2.546477 +148.0531 7.933671 +149.0605 0.53412 +154.027 0.914416 +161.0609 2.588535 +162.0688 2.535228 +163.0764 1.052337 +176.0844 2.231014 +177.092 13.204887 +178.0876 0.874574 +194.0949 0.973707 +195.1504 2.165572 +206.0822 0.596459 +226.0849 0.868423 +243.1401 0.860666 +260.1654 3.859308 +286.1451 0.636245 +286.1927 0.555786 +301.2187 0.545868 +304.1548 0.91231 + +# SampleName = Pheniramine-N-oxide +# InChI = InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = OBBDJQMNZLQVAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.1648 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001011000010010000000000110000001100010101000000001100110110110110000001000011000101101111001011010111111000000000000000000000000000 +65.0385 0.299047 +80.0494 0.215077 +91.0543 16.175043 +92.0494 0.558473 +93.0573 0.236112 +94.0651 0.289254 +103.0543 0.365006 +110.06 1.337703 +115.0541 0.187621 +117.0573 3.359028 +118.0651 12.044847 +119.073 3.161245 +129.0699 0.234296 +141.07 0.248417 +166.065 0.183264 +167.073 63.862103 +168.0808 100 +180.0808 1.707063 +181.0886 1.570326 +193.0886 0.217352 +194.0966 4.751079 +195.1044 1.610601 +196.1121 96.433131 + +# SampleName = Nornicotine +# InChI = InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 +# InChIKey = MYKUKUCHPMASKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1073 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010110000001100001010100010000001100000101110000011000000011000101001101101011010011101000000000000000000000000000 +70.0651 3.160983 +80.0494 11.307171 +106.0651 11.738354 +115.0542 0.281853 +117.0573 2.631386 +119.0729 0.205011 +120.0807 1.460087 +130.0652 25.647929 +132.0807 67.502366 +149.1073 100 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0717 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +81.0346 0.385764 +93.0346 2.967606 +95.0503 1.21493 +108.0218 1.765146 +121.0295 6.510482 +122.0374 100 +123.0452 7.638257 +124.0165 3.658493 +135.0452 2.215912 +136.0165 1.028107 +137.0243 6.473538 +152.0716 5.077678 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 276 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +50.015 0.215454 +53.0022 0.401012 +53.0386 1.9438 +55.0179 2.803033 +55.0543 5.153264 +57.0335 2.18105 +57.0699 1.144108 +59.0491 0.488971 +61.0284 4.897873 +65.0386 1.750315 +67.0542 10.85586 +69.0335 9.296697 +69.0699 7.51491 +71.0128 0.810773 +71.0491 2.516282 +75.044 0.39521 +77.0384 2.034729 +79.0542 12.25174 +81.0699 10.119355 +83.0491 2.23965 +83.0856 0.99843 +85.0648 1.275192 +91.0543 28.091506 +93.07 22.885496 +95.0492 8.922096 +95.0856 11.197867 +97.0648 4.684507 +99.044 0.857083 +101.0235 2.476654 +101.0598 1.028735 +103.0543 2.086162 +104.0623 0.263764 +105.0449 1.702287 +105.07 33.906855 +107.0491 3.844458 +107.0856 30.998436 +108.057 0.542749 +109.0649 6.613134 +109.1012 5.607843 +111.0441 0.314509 +111.0805 2.351699 +113.0598 0.500741 +115.0542 6.227191 +115.0754 0.555038 +116.062 1.866733 +117.0547 2.113011 +117.0699 10.087078 +119.0605 1.979952 +119.0856 37.424142 +121.0649 61.499143 +121.1012 9.012073 +123.0805 8.086577 +123.1168 0.878152 +125.0399 0.277037 +125.0599 3.011313 +125.0961 1.722958 +128.0621 13.299815 +129.0699 9.155657 +130.0778 1.926695 +131.049 1.333301 +131.0856 20.065832 +132.057 5.161109 +133.0649 7.164571 +133.1013 9.112077 +134.0726 0.349491 +135.0805 23.03491 +137.06 1.206709 +137.0963 1.699525 +139.0753 0.526484 +141.07 8.221364 +142.0779 4.834455 +143.0856 22.450595 +144.0572 3.908927 +144.0936 0.268316 +145.0649 22.554741 +145.1012 9.853013 +146.0726 3.525248 +147.0805 100 +149.0962 8.77722 +151.0754 2.576673 +152.0621 1.232178 +153.07 2.215984 +153.0912 1.884784 +154.0777 2.045683 +155.0605 1.365109 +155.0855 9.728762 +156.0571 1.116348 +156.0934 1.99637 +157.0648 2.690274 +157.1013 6.161642 +158.0727 14.492824 +159.0805 39.433364 +160.0884 1.366164 +161.0599 2.921543 +161.0962 14.812682 +163.0752 2.421545 +163.1118 0.399759 +165.07 5.55018 +165.0913 1.017641 +166.0777 2.471989 +167.0705 0.934972 +167.0856 7.72461 +167.1066 1.340304 +168.057 2.350498 +168.0936 2.167198 +169.0649 5.156708 +169.0764 1.46314 +169.1011 5.450906 +170.0726 3.228215 +170.109 0.496767 +171.0805 53.284009 +172.0884 4.99301 +173.0962 24.402399 +175.0755 0.567007 +175.1118 1.197088 +177.0704 0.244961 +177.0913 0.977022 +178.0777 6.189592 +179.0856 16.093292 +180.0934 4.317331 +181.0648 4.387683 +181.1012 6.496908 +182.0727 6.243791 +182.1093 1.434404 +183.0805 10.210852 +183.117 3.802288 +184.0884 3.047715 +185.0962 25.667266 +186.104 0.948382 +187.0753 7.405658 +187.1117 4.619814 +189.0701 4.762423 +189.0912 0.974757 +190.0777 3.837414 +191.0856 5.586081 +192.0934 9.065756 +193.1013 12.592441 +194.0727 2.777669 +194.1091 9.415108 +195.0806 11.638998 +195.1169 5.360487 +196.0884 13.44142 +197.0962 20.263571 +197.1325 1.712631 +198.0677 0.386633 +198.1041 4.180811 +199.0754 1.025985 +199.1118 5.744433 +201.0911 1.172943 +202.0779 2.919569 +203.0855 6.10502 +204.0935 16.127174 +205.0649 1.580298 +205.1011 6.147162 +206.0727 1.297228 +206.1093 4.932141 +207.0807 5.800806 +207.117 7.676032 +208.0884 16.203876 +209.0963 21.77041 +209.1326 4.644297 +210.104 11.87713 +211.0753 1.489606 +211.1119 16.298968 +212.1197 8.229176 +213.091 1.243398 +213.1275 5.802337 +215.0856 2.714241 +215.1069 1.182735 +216.0933 3.03537 +217.1013 3.441301 +218.073 0.449375 +218.1092 1.651078 +219.0809 3.975296 +219.1169 8.513685 +220.0885 6.363471 +220.1249 1.578802 +221.0962 18.41353 +221.1325 2.761587 +222.1041 46.033687 +223.1119 16.314631 +224.0833 0.922652 +224.1198 5.394485 +225.0909 1.492328 +225.1276 8.719627 +226.0769 0.259953 +226.0988 1.891181 +226.1354 1.171288 +227.0858 0.983466 +227.1067 1.034473 +227.1431 7.999472 +228.0932 0.948507 +229.1013 4.932272 +230.1091 3.529043 +231.0805 1.958419 +231.1169 3.583242 +232.0884 2.434571 +233.0961 8.139918 +233.133 2.154916 +234.104 7.759539 +234.1407 1.197849 +235.1119 28.965053 +235.1477 1.899265 +236.1197 5.564519 +237.1275 18.915049 +238.099 2.707122 +238.1354 2.463364 +239.1073 1.608279 +239.1432 3.740099 +240.1144 0.520163 +241.1015 0.510519 +241.1224 0.884307 +242.1092 1.786363 +243.1168 5.170975 +244.0888 1.15401 +244.1247 2.225513 +245.0962 6.021515 +245.1329 1.967961 +246.104 6.170577 +246.1401 1.072694 +247.1118 13.288156 +247.1479 0.910508 +248.1197 12.113345 +249.091 0.560362 +249.1275 9.035295 +250.1354 1.207069 +251.1066 0.50631 +251.1435 2.954803 +252.1512 1.142251 +253.1015 1.672824 +253.1222 1.4331 +253.1591 2.222478 +256.1241 0.431209 +257.096 0.91852 +257.132 1.769187 +258.1044 1.570441 +258.1407 2.117421 +259.1118 6.036302 +259.1482 1.281899 +260.1196 4.675542 +261.1275 14.973073 +262.1353 9.260712 +263.1063 1.035666 +263.1432 9.74229 +264.1509 0.459336 +265.1224 0.420566 +265.159 0.979891 +267.138 0.895026 +267.1743 0.40033 +268.1249 0.495617 +270.1042 1.050874 +271.1116 6.471115 +272.1191 2.300676 +273.1275 2.224698 +274.0991 0.429219 +274.1349 1.597609 +275.1071 1.509261 +275.1432 3.113982 +276.151 4.955249 +277.1222 1.000397 +277.1588 2.485547 +278.1665 0.97467 +279.1381 0.547478 +279.1744 1.104805 +283.1487 0.457274 +285.1271 2.770618 +286.1354 4.881815 +287.143 0.328257 +289.1223 2.521928 +289.1587 0.477329 +290.1295 0.914678 +291.1377 1.372235 +291.1748 1.891289 +301.1587 1.122239 +304.1459 0.281128 +319.1691 0.457965 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01948000004858841 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.0405 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +75.0229 0.110396 +95.0492 0.130026 +110.9993 0.117799 +113.0152 1.934893 +138.0109 0.200951 +138.9945 20.913208 +156.0211 100 +178.0474 2.036957 +359.0408 0.193408 + +# SampleName = Heptenophos +# InChI = InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 +# InChIKey = GBAWQJNHVWMTLU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04917399999726513 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0234 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000010000000100000000010000000000000000001000000000000000001000000000100000000001000001001001001101110000100000000000101100100010000010010010111010010101100011000000000000000000000000000 +89.0386 1.963537 +90.0463 0.161436 +94.9891 0.148111 +98.9996 0.248634 +107.0492 0.263226 +117.0699 0.187592 +121.0648 0.487903 +125.0153 50.760997 +127.0154 100 +135.0804 1.053486 +139.0309 0.165026 +143.0259 0.697607 +145.0263 0.315279 +185.0359 0.397861 +215.0468 9.801546 +218.9972 0.376104 +237.0078 0.188175 +251.0236 12.382067 + +# SampleName = Ceftazidime +# InChI = InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 +# InChIKey = ORFOPKXBNMVMKC-RDTXWAMCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0150440000652452 +# MSLevel = MS2 +# IonizedPrecursorMass = 547.1064 +# NumPeaks = 152 +# MolecularFingerPrint = 000000010010000000000001000000000001000000101010110010000000000011000011011111111010100110110111111111001100010100001011111101100010100111110111110111111111111111111000000000000000000000000000 +50.0152 0.306293 +53.0387 4.274511 +55.0292 3.317751 +56.0132 1.999067 +56.9795 0.535281 +57.9872 0.993993 +59.0492 31.088952 +59.9665 1.831574 +59.9903 23.403224 +60.9981 0.276654 +62.006 0.796284 +65.0386 1.553442 +66.0213 0.628006 +66.0339 2.913769 +66.0465 0.417694 +67.0292 0.498139 +67.0417 1.949345 +68.0243 6.822086 +68.037 1.919914 +68.0495 13.012333 +68.9794 3.739277 +69.0084 0.487821 +69.0336 0.340087 +69.0448 1.609327 +69.9746 2.011855 +70.9824 3.369481 +70.9951 2.267804 +71.9903 11.377752 +72.9981 6.764077 +74.0059 1.866153 +74.99 0.740792 +78.0339 6.134778 +79.0416 0.42238 +80.0495 40.184773 +81.0448 1.708563 +81.0573 1.446289 +82.0289 0.414508 +82.0526 4.078049 +82.0655 0.307886 +82.9824 5.34371 +82.9951 1.440057 +83.9903 9.840053 +84.0028 2.155526 +85.0107 38.276493 +85.9695 0.764522 +86.006 1.335997 +87.0011 2.901027 +87.0442 0.650444 +90.0009 1.315522 +90.0339 0.347982 +93.0448 4.973591 +93.0574 0.367603 +94.04 0.629784 +94.0524 0.502202 +94.995 1.334681 +95.0604 5.442553 +95.9902 0.452504 +96.0444 6.509975 +97.0107 28.110965 +97.9934 12.953309 +98.0059 2.003522 +98.9774 2.310531 +99.0012 12.80299 +99.9852 2.9405 +100.0091 0.759674 +100.0216 0.768492 +100.9931 0.671911 +101.0171 0.359801 +104.0495 0.718193 +105.0448 5.214443 +106.0288 1.933164 +106.0526 7.13722 +107.0604 14.820177 +108.0683 18.878766 +108.9856 0.52143 +109.0108 0.491445 +109.076 0.396549 +110.006 3.58321 +110.0348 0.327253 +111.0012 0.69758 +111.0136 0.327599 +111.0317 0.589873 +112.009 4.371854 +112.0216 27.085462 +112.0394 1.927001 +114.012 0.421041 +114.0373 0.33801 +114.9962 0.639917 +117.0119 1.579711 +119.0605 2.519089 +121.0397 0.502825 +122.0059 4.991943 +123.0135 0.654668 +124.0091 1.938496 +124.0216 3.245823 +125.0043 100 +126.0121 54.532664 +126.9961 1.38708 +127.02 1.416973 +131.0605 0.377967 +132.0559 0.318181 +133.0066 0.676943 +134.0476 0.403474 +134.0712 0.60954 +136.0214 1.292993 +137.0169 1.723728 +138.0122 0.718678 +139.0198 23.203369 +139.0322 4.418921 +140.0165 2.972031 +141.0481 1.476575 +142.0071 26.526221 +142.9735 0.352183 +144.0226 3.114294 +144.0558 1.920607 +146.0714 0.613256 +148.0095 0.382746 +149.0168 1.847224 +150.0121 0.527086 +150.0249 0.372958 +151.0326 0.436784 +151.9913 0.341265 +152.0156 0.581309 +153.0229 5.324043 +154.0071 3.008849 +154.0307 0.472701 +156.0556 0.420118 +157.0635 0.910662 +161.0165 2.561309 +162.0246 1.762739 +163.0326 2.865456 +167.0148 0.35553 +167.0278 0.407537 +171.0664 0.797 +173.082 0.404052 +174.0247 1.641482 +175.0325 1.708863 +176.0279 2.572204 +178.0437 0.671242 +182.0019 6.760176 +182.0255 0.752587 +184.0743 0.484636 +188.0282 1.52101 +189.0352 0.775302 +190.0197 0.746424 +190.0434 1.435417 +191.0275 0.689385 +203.0378 0.418525 +204.9887 0.35366 +205.0544 0.64922 +215.0385 0.404975 +217.0542 0.542113 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000028984534 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1449 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +158.0976 0.38877 +170.0976 0.101354 +182.0976 1.110109 +183.1053 0.322438 +184.1132 1.769292 +185.0846 3.709649 +194.0974 1.365316 +195.1053 0.287304 +196.1132 2.254636 +197.121 19.253948 +198.1288 1.670113 +208.113 0.867238 +209.1213 0.122364 +210.1289 2.820802 +212.1444 100 +214.1601 0.300906 +224.1443 0.860538 +229.1107 4.907659 +242.155 4.993944 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024279999593090906 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.0381 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +241.0857 1.231581 +245.0783 0.577671 +259.0601 0.236079 +261.0312 52.00239 +262.0389 56.001144 +277.0263 0.75421 +290.0242 0.357085 +305.0476 42.63259 +341.0243 100 + +# SampleName = Pramoxine +# InChI = InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 +# InChIKey = DQKXQSGTHWVTAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000000000110000000010110100000000101111110101110001111001000011000011111101011011111111111000000000000000000000000000 +50.0151 1.144413 +51.023 4.702212 +53.0022 4.658878 +53.0386 4.023553 +53.9975 1.580104 +54.0339 2.797277 +55.0179 7.892432 +55.0416 1.131238 +55.0542 0.995433 +56.0495 100 +57.0573 3.292084 +58.0651 8.514315 +65.0386 46.362002 +67.0417 0.835684 +67.0542 6.937726 +67.9893 0.945609 +68.0494 2.678665 +68.9971 3.224448 +69.0335 0.259141 +69.0573 0.326549 +69.0699 0.734738 +70.0651 52.112374 +71.0729 0.832722 +72.0444 1.155544 +72.0808 15.76734 +77.0386 3.376097 +79.0542 1.430273 +81.0335 6.494443 +82.0413 0.84988 +82.0651 1.640585 +84.0808 1.204283 +85.0522 1.068755 +86.06 7.449037 +91.0544 0.278361 +94.0413 0.343666 +95.0492 7.275271 +100.0757 40.60415 +103.0542 0.748822 +105.0448 3.001103 +107.0492 0.179836 +109.0284 0.2779 +110.0363 1.203948 +111.0441 1.227548 +115.0542 0.26943 +121.0397 1.229523 +123.044 0.677025 + +# SampleName = Pramoxine +# InChI = InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 +# InChIKey = DQKXQSGTHWVTAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000000000110000000010110100000000101111110101110001111001000011000011111101011011111111111000000000000000000000000000 +55.0178 0.39443 +55.0542 0.136451 +56.0495 7.748934 +57.0573 0.310299 +57.0699 0.896999 +58.0651 1.677951 +65.0386 0.818667 +67.0542 1.967108 +68.0495 0.141737 +68.9971 0.265826 +69.0699 0.109776 +70.0651 11.805292 +72.0807 5.34261 +77.0384 0.159756 +79.0542 0.301854 +81.0335 0.334236 +82.0651 0.275903 +84.0808 0.681145 +85.0522 0.205839 +86.06 7.323295 +87.0679 0.122529 +88.0757 0.842686 +93.0333 0.162546 +95.0491 3.751377 +98.06 0.209462 +98.0964 0.908465 +100.0756 100 +102.0913 0.592692 +105.0447 0.137868 +105.0699 0.48558 +107.0491 0.193677 +109.0284 0.866762 +110.0363 0.489363 +111.044 0.850981 +114.0913 0.132352 +121.0396 1.347598 +123.044 14.367664 +126.0914 0.127353 +128.107 4.111988 +151.0753 1.416113 +179.1065 0.106937 + +# SampleName = 1,3-Dimethylpteridine-2,4-dione +# InChI = InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3 +# InChIKey = LMXZVISHHDYBFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.072 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110000100010011010110010001100010100001001110000100000001110000111100111000101011111111000000000000000000000000000 +66.0339 0.10672 +81.0447 1.290431 +93.0447 1.036618 +95.0603 0.451423 +97.0396 0.28782 +108.0556 5.768869 +110.0349 0.178391 +111.0553 0.387667 +120.0556 2.684425 +121.0634 0.168392 +122.0712 3.049169 +126.0663 0.101851 +132.0557 1.115003 +133.0508 0.198447 +134.0586 0.726341 +136.0505 1.280773 +148.0745 0.178188 +149.0822 7.09525 +150.0662 0.141469 +179.0562 0.624874 +193.072 100 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013820000049236114 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.034 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +63.9623 0.129709 +77.9655 100 +79.9811 0.157947 +109.0077 24.95601 +134.987 6.874828 +154.062 2.870981 +179.0574 3.586599 +186.9853 13.820332 +212.9647 1.245092 +259.0142 61.202653 +290.0566 3.864998 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 277 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +51.0227 0.292099 +53.0385 0.357691 +55.0178 0.86518 +55.0542 2.885899 +57.0335 1.347584 +57.0699 0.452322 +59.0492 0.285748 +61.0284 4.07913 +65.0385 0.457024 +67.0542 4.88378 +69.0335 4.699106 +69.0699 5.899355 +71.0491 1.194603 +75.044 1.405001 +77.0384 0.95161 +79.0542 4.026729 +81.0699 6.202462 +83.0491 2.102664 +83.0855 1.387276 +85.0648 1.667213 +91.0543 4.610503 +93.07 11.496189 +95.0492 4.410204 +95.0856 9.743539 +97.0648 5.214966 +99.0442 0.484823 +99.0805 0.812176 +101.0234 6.164231 +101.0597 2.237437 +105.0699 11.348314 +107.0491 1.540038 +107.0856 27.261502 +109.0649 6.509265 +109.1012 5.696013 +111.0441 0.850602 +111.0805 3.528576 +113.0598 1.268286 +115.054 1.78068 +115.0752 1.529435 +117.0547 2.769457 +117.07 2.703883 +119.0856 16.749764 +121.0649 38.098932 +121.1012 11.453231 +123.0442 0.466563 +123.0804 8.272386 +123.1168 1.784656 +125.0401 0.207878 +125.0598 2.454005 +125.0961 3.301664 +127.0752 0.24682 +128.062 1.755087 +129.0699 2.788336 +131.0856 12.500612 +132.057 0.886581 +133.0649 8.006346 +133.1012 8.302514 +135.0805 25.525448 +137.0596 1.439682 +137.0962 5.277062 +139.0754 1.324161 +139.1118 0.272954 +141.0544 0.197758 +141.0702 2.185601 +143.0857 8.946427 +144.0572 0.32191 +145.0649 10.714521 +145.1012 6.824959 +146.0727 0.438603 +147.0805 100 +149.0962 14.61105 +151.0755 2.690291 +151.1121 2.021622 +153.091 6.838743 +154.0778 0.238754 +155.0703 0.336092 +155.0855 2.811443 +157.0649 1.16775 +157.1013 3.953726 +158.0728 3.938151 +159.0805 33.163823 +160.0883 0.424816 +161.0598 3.14277 +161.0962 20.508207 +163.0754 2.865311 +163.1118 1.947128 +165.0701 1.106678 +165.0911 1.434028 +166.0783 0.242174 +167.0703 2.254044 +167.0857 3.174347 +167.1067 4.397252 +168.0566 0.302869 +169.0649 4.45701 +169.1011 2.781972 +170.0727 0.951167 +170.1096 0.233205 +171.0805 48.268852 +172.0882 1.835073 +173.0962 29.486752 +175.0754 1.473184 +175.1119 2.711277 +177.0911 4.77985 +178.0777 0.495485 +179.0856 3.727027 +179.1066 0.307253 +180.0937 1.126518 +181.065 0.952781 +181.0863 0.317122 +181.1013 2.736666 +182.0728 0.96618 +183.0806 6.96673 +183.1169 2.60799 +184.0882 0.839042 +185.0962 30.855224 +186.1039 0.839092 +187.0754 12.213302 +187.1118 7.293971 +189.0699 0.428006 +189.0909 2.153698 +190.0775 0.866388 +191.0861 1.094487 +191.1065 0.414121 +192.0934 1.634533 +193.0862 1.32807 +193.1013 5.28257 +194.0723 0.321445 +194.1089 3.030713 +195.0806 5.250714 +195.1023 1.447767 +195.1169 3.908203 +196.0885 5.492793 +197.0961 18.638275 +197.1323 1.219975 +198.1041 1.813604 +199.0756 1.127841 +199.1119 7.589056 +201.091 1.165186 +201.1276 1.69893 +202.0779 0.364078 +203.0856 1.006446 +203.1066 1.037497 +204.0935 5.357297 +205.1013 2.639501 +206.1094 1.865561 +207.0805 1.501902 +207.117 5.693898 +208.0883 5.829533 +209.0962 13.102346 +209.1326 8.049232 +210.104 5.552402 +211.1119 26.660296 +212.1198 7.244693 +213.0912 2.496656 +213.1275 13.258908 +215.1069 2.165412 +216.0933 1.142525 +217.1016 1.323929 +218.1088 1.66364 +219.0806 0.926616 +219.117 10.801848 +220.0887 1.840499 +220.1251 0.777058 +221.0962 14.407379 +221.1324 2.840453 +222.104 25.868514 +223.1119 21.483714 +224.083 0.347876 +224.1197 5.105265 +225.0911 2.265192 +225.1275 20.723688 +226.0989 1.470297 +226.1351 0.99864 +227.1069 2.471854 +227.1431 34.723954 +228.0923 0.256328 +229.1016 0.474989 +229.1225 0.444202 +230.1093 1.807249 +231.1169 2.128619 +232.0888 0.484734 +232.125 1.558327 +233.0966 2.75501 +233.1325 1.129414 +234.1043 4.09247 +234.14 0.350654 +235.1118 32.049123 +235.1477 1.883453 +236.1197 4.812218 +237.1275 51.371573 +238.0989 1.128126 +238.1356 2.671447 +239.1069 3.791836 +239.1431 13.741141 +241.1223 3.876555 +242.1088 0.723474 +243.1027 0.419905 +243.1167 1.785966 +244.1243 1.604051 +245.0961 2.382408 +245.1326 2.270582 +246.104 3.819409 +246.1399 0.272658 +247.1116 5.350607 +247.148 1.762493 +248.1197 7.732435 +249.1275 14.40009 +249.1634 1.940585 +250.1356 1.177737 +251.1069 1.679313 +251.1431 9.511533 +252.1505 1.417526 +253.1224 7.530587 +253.1588 13.215565 +255.1176 0.367659 +255.1378 4.337511 +256.1245 0.304161 +257.0965 0.913896 +257.1327 1.858377 +258.104 0.951816 +258.1404 2.283132 +259.112 3.570595 +259.1483 2.085785 +260.1197 4.555068 +261.1275 11.472558 +261.164 0.812098 +262.0986 1.102775 +262.1353 11.390735 +263.1066 1.562924 +263.1431 16.308119 +264.1144 1.101496 +264.1505 1.680233 +265.1222 1.148286 +265.1588 2.856168 +266.1668 1.23366 +267.138 2.989067 +267.1743 1.915359 +268.1248 0.368861 +271.1119 3.898704 +272.1199 3.34959 +273.1274 2.397477 +273.1637 2.084618 +274.1353 1.828675 +275.1067 0.502177 +275.1431 6.266138 +276.151 12.485532 +277.1224 2.51513 +277.1589 11.585625 +278.1666 5.089482 +279.1386 1.445094 +279.1746 7.39264 +281.1544 1.706617 +281.1899 1.154486 +283.1339 0.408267 +283.1487 1.245718 +285.1278 1.211172 +286.1354 9.869597 +287.1432 0.36169 +289.1223 1.169484 +289.1589 2.4872 +290.1308 1.692329 +291.1386 1.012465 +291.1744 14.273156 +293.154 1.421255 +294.1616 0.33998 +295.1689 2.596189 +296.1773 0.464088 +297.1853 0.819511 +301.1588 9.316381 +304.1459 2.339362 +307.1695 2.433188 +309.1855 2.725319 +311.1644 0.460254 +319.1696 6.503543 +325.1802 0.8219 +337.1796 2.31183 +351.1957 1.063136 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014399999997749546 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.0354 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +50.0035 0.488794 +57.9757 5.79844 +65.0145 7.277362 +71.9915 0.30949 +74.0069 0.328998 +77.0145 2.843334 +83.0052 2.286412 +85.0208 4.486082 +91.0302 1.493901 +95.9788 1.353464 +95.9914 3.665703 +97.0207 0.462269 +104.0254 100 +105.0333 7.844088 +110.0159 5.113173 +111.0023 4.699824 +112.0318 1.468969 +121.9946 0.702734 +123.0023 0.720898 +128.0267 6.774634 +132.0203 34.497275 +138.013 1.633741 +143.0084 1.433635 +152.0265 73.40683 +158.0192 0.339996 +166.0079 0.354826 + +# SampleName = 1,3-Dimethylpteridine-2,4-dione +# InChI = InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3 +# InChIKey = LMXZVISHHDYBFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.072 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110000100010011010110010001100010100001001110000100000001110000111100111000101011111111000000000000000000000000000 +54.0338 0.126942 +66.0338 0.451836 +81.0447 5.78105 +82.04 0.144964 +82.0526 0.150042 +93.0447 3.987731 +95.0604 1.584845 +97.0396 1.377819 +105.0448 0.245134 +106.04 0.251973 +108.0556 19.948289 +110.0348 0.378605 +110.0714 0.15421 +111.0553 1.380232 +120.0556 8.062542 +121.0509 0.166841 +121.0634 0.531272 +122.0712 8.98528 +126.0663 0.259544 +132.0556 3.279251 +133.0509 1.713473 +134.0587 2.792058 +136.0506 2.966962 +147.0665 0.168022 +148.0743 0.478808 +149.0822 13.904403 +150.0661 0.325298 +161.0457 0.226971 +165.0537 0.297441 +165.0772 0.148672 +179.0563 1.465674 +193.072 100 + +# SampleName = Meptazinol +# InChI = InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 +# InChIKey = JLICHNCFTLFZJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010001000000001000000000110000001000000100000001001111110100110001111000000011100011001111011011110111111000000000000000000000000000 +53.0386 0.181601 +58.0652 1.142074 +65.0385 0.321228 +67.0542 4.941877 +69.0699 0.790697 +70.0651 2.631832 +72.0807 0.223097 +77.0384 1.41216 +79.0542 7.062134 +81.0699 1.263631 +83.0855 0.908091 +84.0808 1.964423 +86.0964 0.83048 +91.0542 5.264202 +93.0698 1.90208 +95.0491 4.119269 +95.0855 2.058095 +96.0808 0.225829 +98.0965 0.483309 +103.0542 1.806797 +105.0448 1.813882 +105.0699 9.107162 +107.0491 100 +109.1011 0.734427 +111.1041 0.119737 +115.0542 0.575489 +117.0698 0.61608 +119.0491 0.707816 +119.0854 2.000998 +121.0647 7.296995 +126.1277 1.307858 +128.0619 0.935831 +129.0696 0.388293 +131.049 0.715197 +131.0855 0.392545 +132.057 2.65516 +133.0647 16.041803 +133.1012 1.11613 +135.0804 0.556418 +143.0855 0.236441 +144.0568 0.106035 +145.0649 1.313717 +146.0726 3.080492 +147.0804 6.850698 +159.0804 0.505114 +160.0881 0.11858 +161.096 4.907799 +175.1114 0.107257 +234.1851 0.802334 + +# SampleName = Oxadixyl +# InChI = InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 +# InChIKey = UWVQIROCRJWDKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1339 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000000000000001001000000010010000011111100100000100111100101101111101110001101111011111011111001111111111111000000000000000000000000000 +56.0496 0.314482 +58.0652 2.796759 +70.0288 0.144102 +77.0386 0.315381 +79.0543 1.026791 +88.0393 5.51242 +91.0542 3.211405 +93.0699 2.144561 +95.0492 1.049639 +100.0394 0.150811 +102.055 14.195619 +103.0542 0.754642 +104.0623 0.152195 +105.07 8.108688 +107.0855 0.920875 +113.0346 0.145889 +115.0543 0.97714 +117.0573 20.593419 +118.0652 13.217737 +119.0856 20.363656 +120.0808 10.782055 +121.0648 6.496497 +123.0805 1.447997 +130.0653 0.360496 +131.0731 1.025709 +132.0809 100 +133.0886 79.094373 +134.0964 6.059462 +135.1044 0.16271 +137.096 0.14415 +145.0762 0.421767 +146.0839 0.111481 +146.0964 0.745917 +147.0918 1.247376 +147.1043 0.753446 +148.0758 0.449876 +148.1121 0.594916 +149.0235 1.198635 +149.0837 0.122172 +159.0918 0.435878 +160.0759 1.784197 +160.0997 1.499618 +164.107 0.705872 +165.1152 0.112405 +175.0865 0.169016 +175.1229 0.308873 +176.0943 0.665405 +191.0942 2.865862 +204.0892 0.144423 +219.1131 2.76678 + +# SampleName = Ceftazidime +# InChI = InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 +# InChIKey = ORFOPKXBNMVMKC-RDTXWAMCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036956000030841096 +# MSLevel = MS2 +# IonizedPrecursorMass = 545.0919 +# NumPeaks = 20 +# MolecularFingerPrint = 000000010010000000000001000000000001000000101010110010000000000011000011011111111010100110110111111111001100010100001011111101100010100111110111110111111111111111111000000000000000000000000000 +57.0346 1.479978 +57.9756 10.717945 +65.0145 0.269947 +81.0094 1.680241 +83.0251 0.325575 +96.9866 5.430455 +99.002 0.300728 +100.0227 0.358581 +103.04 100 +108.0203 7.981393 +117.0458 1.001128 +123.9974 30.468922 +135.0312 1.372578 +151.0334 1.130965 +151.9922 0.60661 +163.0082 0.552057 +165.0238 0.58651 +165.9955 1.088465 +167.0033 0.336552 +209.0138 1.387746 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +70.0651 0.386264 +80.0494 39.978906 +94.0652 0.114987 +98.0601 17.055909 +106.0651 0.17673 +118.0651 1.279089 +119.073 0.134793 +120.0808 0.829735 +146.0601 5.494582 +148.0759 0.18248 +149.071 1.080962 +159.0917 0.408295 +160.0755 0.164123 +177.1023 100 + +# SampleName = Oxadixyl +# InChI = InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 +# InChIKey = UWVQIROCRJWDKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1339 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000000000000001001000000010010000011111100100000100111100101101111101110001101111011111011111001111111111111000000000000000000000000000 +58.0652 0.692586 +77.0383 0.122177 +88.0394 7.843285 +91.0542 0.260839 +93.0699 0.201526 +100.0394 0.481642 +102.055 24.407537 +105.0699 0.716001 +107.0855 0.217206 +113.0345 0.540755 +117.0573 3.115331 +118.0653 0.532406 +119.0856 10.743021 +120.0808 3.025318 +121.0648 4.798897 +130.0651 0.123896 +132.0809 32.727535 +133.0887 45.337535 +134.0965 3.256368 +146.0967 0.209837 +147.0919 0.685008 +147.1043 0.209375 +148.1124 0.155473 +149.0236 1.116986 +160.0758 2.315053 +160.0996 1.18117 +164.1071 2.728098 +165.1149 0.446809 +175.0869 0.12409 +175.1229 0.828946 +176.0942 0.430954 +189.1029 0.493861 +191.0942 5.32694 +192.1021 1.734213 +204.0894 0.110859 +207.113 0.127527 +219.113 100 + +# SampleName = 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester +# InChI = InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3 +# InChIKey = MWKVXOJATACCCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1281 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000001000010001000010000001000010000010000111100001000000101101000011101111010001000011000001110001011111101111111000000000000000000000000000 +70.0651 0.312997 +77.0384 1.162394 +91.0542 0.143859 +95.0491 1.774083 +103.0542 0.98019 +104.0495 1.400368 +105.0335 38.256907 +116.0493 0.256058 +128.0494 1.566752 +130.0288 0.972526 +146.06 1.061012 +151.0535 0.121208 +153.0697 0.142099 +165.0697 1.725359 +166.0777 0.644432 +167.0854 0.426735 +169.0646 0.122578 +176.062 2.345321 +177.0698 7.579929 +178.0649 0.461174 +178.0776 2.932409 +179.0729 0.131392 +179.0854 1.986948 +180.0809 0.144744 +181.0649 0.258128 +183.0804 2.150145 +191.0855 13.196702 +192.0935 0.132297 +193.0887 0.922801 +194.0964 1.773609 +195.0802 0.666939 +196.0761 0.142679 +201.0564 0.142467 +202.0649 0.460581 +202.0775 0.105796 +203.073 10.782882 +204.0808 100 +205.0648 0.466552 +205.076 1.097761 +205.0884 2.441547 +206.0964 6.204272 +207.0803 24.888678 +219.1041 0.523385 +220.0761 0.475989 +222.0913 1.85048 +232.0756 62.030304 +233.0837 1.125378 +235.0753 4.205226 +235.1115 1.352564 +250.0864 0.376486 +263.1064 2.030427 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +58.0652 0.706341 +68.0495 0.814568 +69.0335 0.395298 +70.0287 0.472116 +81.0335 0.559463 +84.0444 0.435884 +86.06 0.117951 +96.0444 0.291382 +99.044 0.412561 +109.0396 0.353799 +110.0237 1.145296 +110.0597 0.13703 +114.0549 0.183486 +127.0502 100 +142.0612 1.977099 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.024 0.94648 +65.0033 0.672819 +83.0139 0.201027 +89.0033 0.203826 +91.0189 0.562101 +107.0139 1.624705 +117.0345 0.118246 +132.0215 0.227099 +133.0295 3.605623 +135.0088 0.766268 +135.0451 0.596188 +151.0037 0.451234 +155.0503 0.348517 +157.0294 0.613688 +157.0658 0.315592 +159.0451 1.902793 +161.0245 0.365439 +169.0659 0.993915 +171.0452 0.270126 +173.0609 0.233437 +176.0112 0.170899 +180.0581 1.003033 +181.0659 3.142177 +182.0374 0.195109 +183.0451 1.75609 +195.0449 0.204558 +196.0529 0.811824 +197.0608 1.544863 +199.04 0.871128 +201.0557 2.866148 +208.0534 0.105253 +213.0557 0.948705 +223.0398 0.256437 +224.0479 2.228352 +225.0558 2.809101 +227.0351 0.941813 +240.0426 0.410394 +241.0506 1.092695 +268.0373 0.268826 +269.0455 100 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +55.0179 1.491567 +65.0385 2.452997 +68.9971 0.432908 +69.0334 2.101214 +79.0542 0.201338 +81.0699 0.600374 +91.0541 0.752748 +93.0334 3.31998 +95.0127 1.004987 +95.0491 3.861356 +105.0447 0.131052 +105.0699 0.189516 +109.0646 1.15947 +111.0441 0.6956 +115.0541 4.981696 +117.0698 0.527837 +119.049 0.468044 +121.0283 100 +128.062 0.460097 +129.0699 2.287399 +133.0281 0.175379 +133.0647 0.502497 +137.0597 7.232661 +139.0392 0.418204 +139.0541 0.933398 +141.0698 25.001247 +145.0648 0.620575 +152.0618 0.236036 +153.0697 0.13495 +155.0337 0.961849 +155.0603 0.168647 +157.0647 2.808387 +161.0598 0.521084 +163.0389 23.291796 +165.0182 0.543102 +168.0571 0.395532 +169.0647 2.270101 +173.0596 2.40798 +175.0389 0.955217 +185.0597 4.285769 +187.0386 0.759848 +189.0546 58.406448 +191.0338 0.823493 +195.0442 0.475688 +195.0553 0.238765 +197.0596 1.829943 +199.039 0.228603 +201.0544 0.821439 +212.0469 2.278694 +213.0546 67.14396 +223.0389 0.60162 +227.0697 0.17663 +237.0548 0.197841 +239.0709 0.1467 +241.0495 59.659983 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04658400007429009 +# MSLevel = MS2 +# IonizedPrecursorMass = 910.492 +# NumPeaks = 183 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +86.0961 2.485761 +89.0707 0.10738 +91.054 0.480425 +97.0888 0.110304 +105.0696 0.178234 +107.0853 1.58915 +123.08 0.129297 +124.112 1.19969 +127.0862 0.601402 +130.0498 0.134926 +131.0852 0.217722 +135.08 6.34597 +135.1162 0.881923 +138.0543 0.210828 +143.0856 0.975868 +145.1008 0.42992 +147.1166 0.455938 +155.0808 1.838187 +157.1333 0.15358 +161.0958 0.203434 +163.1115 12.380017 +164.1146 0.435047 +167.0812 0.149626 +172.1078 0.223065 +173.0915 3.181159 +175.1116 0.797587 +176.1145 0.125667 +185.128 0.225091 +195.076 6.97277 +196.0795 0.223843 +200.1021 0.207937 +201.0863 1.179291 +209.132 0.412995 +210.0765 0.13718 +213.0866 9.772267 +214.0898 0.485258 +218.1132 13.280108 +218.1536 1.826314 +219.1173 0.226675 +226.1587 1.549638 +237.1228 1.04768 +237.1635 2.20018 +239.0659 0.555981 +243.1333 0.148121 +246.1485 2.31874 +247.1482 0.232992 +250.1546 0.38932 +251.102 0.583489 +258.1848 21.185241 +259.1882 1.565639 +264.1587 0.216594 +265.1582 5.839829 +266.1615 0.607861 +268.1651 5.37786 +269.1123 0.184866 +269.169 0.205521 +269.1897 0.52233 +272.1246 0.108367 +274.1435 0.441089 +282.1848 1.056287 +284.1235 0.245076 +286.1755 0.435222 +292.1539 3.482953 +293.1127 0.429374 +296.1241 0.208215 +297.1846 8.772956 +298.1883 0.666367 +309.181 0.301173 +310.1027 0.240693 +310.1645 0.78137 +313.1866 1.050493 +314.1708 2.343998 +314.2108 2.069699 +320.2002 1.476529 +324.1915 0.214376 +329.1861 0.812665 +330.1297 0.200641 +331.1972 24.036458 +332.2008 1.67118 +347.1961 5.159937 +348.1963 0.756675 +351.2022 0.408642 +352.2272 0.82455 +357.1812 1.039961 +364.1508 0.488536 +366.2063 0.177177 +375.1912 68.380862 +376.1942 7.047268 +380.2208 3.169593 +384.2238 5.867822 +385.2077 12.612293 +386.2112 0.957699 +394.2013 1.580564 +397.2079 4.372943 +398.2105 0.182726 +400.2234 0.179607 +402.2343 100 +403.2379 9.102399 +426.2274 2.946317 +428.2169 0.172303 +431.2346 0.165194 +433.2445 0.523804 +435.2227 0.451748 +436.2193 0.249549 +440.2491 1.467811 +446.2283 33.459704 +447.2313 4.115644 +449.2447 0.860881 +450.2345 0.575457 +455.2331 0.107756 +463.2595 0.933297 +467.2611 10.801684 +468.2447 47.017179 +469.2477 4.946194 +477.238 12.040765 +478.2425 1.665382 +481.2695 0.977858 +485.2715 48.503121 +486.2755 5.574795 +491.2535 1.061714 +508.2399 2.561396 +509.2641 43.502463 +510.2675 6.255901 +526.2934 0.414976 +531.3184 1.490115 +533.2727 0.246633 +534.2542 0.114933 +541.3008 1.116572 +548.275 5.174186 +551.2808 1.71717 +559.3118 42.485726 +574.2877 0.225269 +579.2767 2.874433 +580.3011 22.251059 +581.3043 3.762861 +591.3496 3.52621 +596.3031 6.089781 +597.2866 7.429998 +598.2902 1.283671 +629.3642 0.585567 +635.3022 1.995347 +642.3877 3.32026 +647.3773 1.892179 +658.3463 0.528356 +661.3586 3.186108 +662.3617 0.892952 +675.3711 5.421453 +676.3766 1.058637 +680.3241 5.150033 +681.3277 0.818512 +688.3542 4.500091 +689.3555 0.904755 +693.385 18.577999 +694.3888 4.666623 +725.4223 9.248802 +726.4257 2.135263 +730.4132 3.335287 +732.4057 0.845262 +741.3814 4.058508 +745.3757 0.381806 +758.4073 31.073156 +759.392 53.755581 +760.3941 12.741427 +776.4176 98.78853 +777.4209 23.1018 +790.4007 0.174454 +809.4436 1.719927 +810.444 0.410028 +822.4279 2.16279 +832.4592 0.523261 +846.4745 0.177756 +860.4529 2.377709 +861.441 2.819245 +862.4443 0.791148 +864.4825 1.57767 +866.4762 0.53097 +874.4707 0.879538 +875.4551 2.152803 +878.4651 6.984137 +882.4974 1.154844 +892.4805 19.039235 +893.469 16.71875 +910.4912 44.06962 + +# SampleName = Rufinamide +# InChI = InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17) +# InChIKey = POGQSBRIGCQNEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006684000027235015 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0739 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000001100000000100000000000010000100001011110010001000010111100100000010011100001011110111000110010011100101000101101011110011111000000000000000000000000000 +57.0135 0.125863 +68.0131 0.171017 +101.0197 0.238489 +107.0291 0.198982 +109.0449 0.141155 +121.0449 0.128124 +127.0355 100 +136.0557 0.715927 +139.0354 0.614002 +140.0308 0.209351 +141.0512 0.401317 +142.0464 1.011916 +144.062 0.111733 +146.0402 0.292042 +148.0558 1.239112 +154.0464 0.110477 +156.062 0.623785 +163.0667 0.241606 +164.0507 0.140491 +166.0464 1.792097 +167.0542 1.007419 +168.0621 0.382434 +191.0616 0.103273 +194.0415 0.1156 +222.0477 0.309056 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04935200001909834 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.9415 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0036 20.740259 +56.9804 9.240908 +57.9757 6.686704 +60.0006 6.304663 +61.0084 2.401972 +61.9706 3.040608 +62.0036 2.257229 +63.0115 1.764341 +63.9625 3.655958 +64.0067 6.714308 +64.0193 32.702668 +65.0146 54.318339 +65.9986 5.537537 +71.9676 0.247491 +73.0085 1.057221 +74.0038 4.463216 +76.0194 1.783633 +77.0034 0.258249 +77.9655 5.650944 +80.9805 1.606132 +81.9758 3.348687 +86.0037 21.147388 +87.0114 30.307147 +88.0068 3.083526 +88.0193 51.113499 +89.0145 12.353467 +89.9986 0.443525 +90.0222 0.428673 +92.0143 0.573746 +101.9655 5.437976 +105.9757 0.925687 +108.9866 2.49811 +112.0068 3.088268 +113.0146 47.511349 +114.0224 6.434801 +115.0302 100 +119.025 0.403629 +120.0091 0.310579 +122.9882 0.327096 +130.0171 1.439993 +148.9912 1.406531 +177.9841 0.613054 +178.9922 77.422965 + +# SampleName = Microcystin-YR +# InChI = InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1 +# InChIKey = OWHASZQTEFAUJC-NOEZPATISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008363999995708582 +# MSLevel = MS2 +# IonizedPrecursorMass = 1045.5353 +# NumPeaks = 296 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011110011111111011110011000111111111111111111111111111111000000000000000000000000000 +73.0634 0.122869 +74.0601 0.467321 +74.0965 0.151568 +77.0384 1.245503 +79.0542 4.636879 +80.0495 0.558879 +81.0699 0.397196 +82.0288 0.95548 +82.0651 2.12853 +83.0604 0.139095 +84.0444 15.099374 +85.0283 0.105663 +85.076 0.831316 +86.0601 0.608819 +87.0791 1.572051 +91.0542 14.794117 +93.0699 9.869713 +94.0651 0.796829 +95.0491 6.035666 +95.0604 1.740966 +95.0856 1.055643 +96.0443 0.152886 +96.0808 0.525613 +97.076 4.325132 +98.0601 3.799289 +99.0189 0.421751 +99.0917 2.848861 +100.0757 0.43649 +100.087 0.200616 +101.0709 0.196087 +102.0465 0.474649 +102.055 1.710787 +103.0542 30.532065 +105.0699 27.05479 +107.0855 48.212377 +108.0809 0.396634 +109.0648 1.753207 +109.101 0.134727 +110.0235 0.226844 +110.06 1.283835 +110.0714 0.194575 +110.0966 0.106292 +111.0552 0.189509 +111.0916 0.168116 +112.0869 26.759128 +113.0233 0.399744 +113.0709 4.901713 +114.0549 0.539871 +114.1026 4.478829 +115.0543 4.698745 +115.0866 14.695131 +116.0621 0.162408 +116.0708 0.545148 +117.0699 11.774272 +118.0651 0.203617 +119.0492 3.611932 +119.0605 0.388966 +119.0855 2.063912 +120.0569 0.727289 +120.0808 3.184809 +120.0932 0.224734 +121.0648 0.581271 +121.076 0.53791 +121.1011 1.060277 +122.0598 0.215873 +122.0713 0.201229 +122.0965 0.780581 +123.0554 0.158655 +123.0804 0.433932 +123.0917 0.2336 +124.0757 1.312896 +124.087 0.162069 +124.1121 2.663874 +125.0712 0.729736 +126.0549 0.224311 +126.066 0.383629 +126.0913 0.124543 +127.0866 52.323807 +128.0621 0.226793 +128.0707 1.151883 +128.082 0.127492 +129.066 0.227431 +129.0698 0.944526 +129.1134 0.186276 +130.0499 3.00008 +130.0652 0.240622 +130.0777 0.194606 +130.0975 2.508597 +131.0855 3.117878 +132.0807 0.411702 +132.1132 0.164619 +133.0649 0.11669 +133.1012 1.734849 +134.0967 0.195079 +135.0804 100 +135.1167 34.331511 +136.0756 57.774941 +137.0705 0.108737 +137.1074 0.18814 +138.0548 6.763747 +138.0661 0.592224 +139.0866 1.131073 +139.0977 2.402548 +140.0706 0.944339 +140.0817 8.223992 +141.0657 8.178576 +142.0975 0.144909 +143.0857 1.59779 +145.1012 2.587049 +146.0602 0.281767 +146.0964 0.892475 +146.1091 0.376408 +147.044 1.345837 +147.0758 0.821682 +147.1168 0.446997 +148.0758 0.365416 +149.071 2.214134 +150.0551 0.129558 +150.0913 0.383524 +150.1028 0.204613 +150.1277 0.127032 +151.0865 0.941506 +151.1106 0.198257 +152.0705 1.076195 +152.1182 1.13979 +153.1024 1.690557 +154.0865 0.17912 +155.0814 25.747524 +156.1244 2.347187 +157.1083 14.605633 +158.0922 4.939094 +159.1166 0.73076 +160.0757 0.145878 +160.1121 0.508243 +161.0962 1.927719 +161.1323 0.360483 +162.0912 0.215694 +162.1024 0.709068 +162.1278 1.089613 +163.1116 16.257334 +164.0705 0.683798 +164.082 0.196324 +164.1068 0.113663 +164.1184 0.698203 +165.1023 0.4851 +166.0863 0.242693 +166.0977 0.208027 +167.0813 10.774406 +168.0653 1.45885 +168.1131 0.175597 +169.0967 0.430932 +170.081 0.15877 +171.0801 0.17924 +171.1123 0.719447 +171.1174 0.461769 +172.0716 0.60824 +172.112 1.726565 +173.0961 0.728284 +174.1349 9.629265 +175.1188 3.193805 +176.071 0.115193 +176.1071 0.654842 +177.1135 0.129962 +178.0973 1.264833 +178.1225 0.522342 +179.1291 0.181288 +180.0931 0.12118 +180.113 1.085575 +180.1382 0.219651 +181.0971 0.848829 +181.1018 0.523261 +182.0814 0.723873 +182.1036 4.163954 +183.0877 5.910068 +184.0717 0.130127 +185.092 0.223031 +186.076 0.242489 +186.0913 0.677835 +187.1117 0.542779 +188.0705 0.116345 +188.107 0.952997 +190.0973 0.464292 +190.1224 0.698148 +190.1593 0.277843 +191.0814 0.666853 +193.06 0.144221 +193.0971 0.641409 +194.1087 0.120984 +195.0762 8.913986 +195.1169 1.208474 +195.1237 0.917015 +196.0601 2.322003 +196.1077 1.561293 +197.1073 0.182234 +197.1396 0.382922 +198.1235 1.824459 +199.1075 0.660762 +200.114 18.977281 +201.0979 6.66486 +202.0863 0.207941 +203.1177 0.632092 +204.1021 0.198626 +204.1382 0.542107 +205.1336 0.133022 +206.0922 1.188806 +207.1126 2.406467 +208.108 2.024886 +209.0919 1.356428 +209.1323 1.697986 +210.1243 0.188784 +210.1346 0.178362 +211.0714 1.890862 +212.1509 0.835373 +213.0868 36.247527 +213.1344 3.375356 +214.0708 0.209774 +214.1336 0.474354 +216.1489 0.108136 +217.1333 0.950629 +218.1541 2.684186 +219.1133 0.122698 +220.1078 0.366454 +221.0918 0.416891 +221.1283 0.523173 +221.165 0.194862 +222.1341 0.189724 +223.1078 0.723478 +223.1188 3.5368 +224.1031 1.711516 +225.1346 3.19587 +226.1185 8.131301 +226.1589 2.673254 +227.103 1.099125 +229.1324 0.117276 +230.0815 0.17923 +231.1127 2.364964 +232.0968 0.182584 +233.0918 0.705463 +235.1075 0.505669 +237.1635 2.422431 +239.066 7.201061 +239.1026 0.600113 +240.1453 1.327103 +241.1295 1.742189 +242.1285 0.239457 +242.1611 0.167521 +243.1451 0.628004 +244.1292 2.341131 +246.1488 2.127889 +247.1077 1.958562 +248.1641 0.120772 +249.1229 0.152342 +250.1302 0.148917 +251.1011 0.137818 +251.1138 1.741185 +252.0973 0.493915 +254.1901 0.615889 +257.1716 0.519601 +258.1234 0.478339 +258.156 1.498698 +259.1075 2.273638 +260.1388 0.136976 +263.1868 1.920201 +264.1597 0.216074 +264.1733 0.338992 +265.1585 1.148993 +266.1129 0.425879 +267.0973 0.21543 +267.1558 0.73861 +268.1401 1.874352 +269.112 0.843719 +269.1243 4.17996 +272.1392 0.571668 +275.1025 0.244119 +280.2128 2.297781 +285.1667 2.553677 +286.1507 1.697769 +292.1287 0.389241 +292.1543 0.212497 +293.1131 2.086947 +300.1343 0.618078 +303.1777 1.540965 +309.1591 0.657601 +314.1459 0.568878 +318.1082 0.221127 +318.1446 0.545235 +318.2287 0.458382 +328.1655 0.223162 +329.1859 0.566569 +347.1961 1.18096 +370.1392 0.403821 +375.1913 1.700539 +432.1871 0.634664 +449.2133 0.212506 +452.3017 0.549021 +469.3287 0.651242 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04915600004551379 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0051 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +78.0349 4.77243 +79.0191 0.624735 +82.9461 10.355923 +84.0092 0.627925 +90.0351 0.306835 +91.0189 1.434931 +92.0267 1.725143 +93.0347 2.030937 +105.0346 0.438585 +106.03 1.351349 +108.0219 2.203469 +117.0348 1.687706 +120.0218 1.167462 +121.0296 100 +122.025 2.168433 +124.0404 0.626556 +135.0327 1.23305 +147.0453 0.878439 +148.0407 0.432673 +151.0274 9.884893 +152.0356 0.682935 +159.0326 0.418028 +161.0356 0.364877 +162.0198 0.42294 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +53.0022 0.160501 +55.0179 1.198664 +63.0229 0.105693 +65.0386 9.244752 +67.0543 0.119442 +68.9971 0.52544 +69.0335 4.386995 +77.0384 0.127457 +79.0542 0.558238 +81.0699 0.707796 +89.0385 0.34964 +91.0542 2.182314 +92.0257 0.51888 +93.0334 6.979042 +95.0127 2.946112 +95.0491 5.871734 +103.0543 0.161792 +105.0335 0.439239 +105.0448 0.357664 +105.0699 0.478277 +107.049 0.260629 +109.0282 0.103277 +109.0647 0.945989 +111.0441 2.070803 +115.0542 20.713528 +117.0698 1.690806 +119.0127 0.344515 +119.0491 0.376878 +120.0207 0.131324 +121.0284 100 +127.0537 0.317291 +128.062 2.905746 +129.0698 7.128986 +131.0494 0.18896 +133.0282 0.124002 +133.0647 0.19749 +137.0597 1.647123 +139.0389 0.514268 +139.0542 3.450343 +141.0698 33.30605 +145.0648 1.801987 +152.0622 0.401175 +153.0696 0.108765 +155.0338 0.740458 +155.0603 0.592492 +157.0648 5.262948 +163.0389 10.641777 +165.0184 0.674238 +165.0697 0.207063 +168.0571 0.849567 +169.0647 1.090177 +171.044 0.161824 +173.0597 1.230601 +175.0389 0.961938 +184.0519 0.486282 +185.0598 4.953686 +187.0389 0.352779 +189.0546 26.318019 +191.0339 0.673463 +195.044 1.458853 +195.0552 0.67985 +197.0599 1.240135 +199.0391 0.386568 +201.0548 0.100451 +212.0468 4.494217 +213.0545 39.994609 +223.0392 0.191218 +241.0495 8.625047 + +# SampleName = 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester +# InChI = InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3 +# InChIKey = MWKVXOJATACCCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1281 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000001000010001000010000001000010000010000111100001000000101101000011101111010001000011000001110001011111101111111000000000000000000000000000 +51.023 0.32881 +53.0388 0.786917 +65.0387 0.119509 +75.0228 1.352522 +77.0385 7.690773 +79.0542 0.107158 +81.0335 0.510296 +89.0384 0.448847 +91.0542 1.36457 +95.0491 14.784648 +101.0385 0.989781 +103.0542 1.178922 +104.0494 2.640545 +105.0334 27.772108 +105.0446 10.375418 +115.0541 0.424177 +116.0494 1.007064 +117.0573 0.606723 +119.0492 1.213732 +126.0338 0.128043 +127.0538 0.184757 +128.0493 4.068075 +128.062 0.271726 +129.0446 2.765233 +130.0288 0.416405 +130.0402 0.701929 +139.0539 0.143131 +145.065 0.1434 +146.0599 1.576089 +150.0465 0.197188 +151.0541 5.97478 +152.062 2.790752 +153.07 1.053463 +155.0601 0.153715 +164.0618 0.479121 +165.0698 7.528643 +166.0776 0.716049 +167.073 0.57271 +167.0854 0.503774 +169.0647 11.638629 +175.0542 1.126936 +176.062 65.155266 +177.0572 1.617163 +177.0697 31.500749 +178.0776 29.25428 +179.0603 3.57865 +179.073 0.894965 +179.0853 4.289613 +181.0649 0.678812 +189.0698 1.689255 +190.065 1.001733 +190.0775 2.083765 +191.0854 8.331686 +192.0803 1.120103 +192.0939 0.105861 +193.0648 0.990734 +193.0885 2.958966 +194.06 0.129032 +194.0727 0.109399 +194.0962 0.382551 +195.0805 0.996088 +196.0759 0.86415 +201.057 2.422957 +202.0651 4.911955 +203.0728 100 +204.0807 65.866315 +205.0648 0.448177 +205.076 1.942234 +205.0883 0.925534 +205.0966 0.121621 +206.0961 0.734106 +207.0804 14.596314 +217.0885 0.162352 +218.0964 0.186603 +219.1037 0.147032 +220.0756 4.462699 +222.0917 0.149233 +232.0757 3.610069 + +# SampleName = Prilocaine +# InChI = InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) +# InChIKey = MVFGUOIZUNYYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.1648 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100000000110010000100010001011101111110010001000010101001101101001111101011110111111000000000000000000000000000 +53.0024 0.586281 +58.0653 0.985794 +86.0965 100 +91.0544 2.322207 +93.0574 4.972267 +108.081 1.778305 +109.0649 1.390862 +118.0653 1.022603 +134.0965 0.474403 +136.076 1.086344 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 0.437624 +117.0347 0.270568 +123.0453 0.576448 +161.0244 17.696906 +177.0557 0.842673 +211.0395 0.380355 +213.0559 0.232098 +240.0428 4.718345 +255.0663 0.315976 +279.0658 0.166418 +297.0766 100 + +# SampleName = Pheniramine-N-oxide +# InChI = InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = OBBDJQMNZLQVAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.1648 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001011000010010000000000110000001100010101000000001100110110110110000001000011000101101111001011010111111000000000000000000000000000 +50.0151 0.131111 +51.0228 0.188026 +53.0386 0.129036 +63.0228 0.147272 +65.0386 5.353443 +66.0464 0.158451 +77.0386 0.227087 +78.0338 0.805352 +79.0416 0.139217 +80.0494 0.218817 +89.0386 0.369149 +90.0465 0.69908 +91.0542 17.617154 +92.0495 0.942928 +93.0573 1.438254 +94.0651 0.235628 +95.0492 0.417787 +96.0444 0.928409 +103.0542 0.525161 +104.0494 0.592117 +105.0448 0.132215 +110.0601 0.874852 +115.0543 2.607434 +116.0494 0.200584 +116.0621 0.125069 +117.0573 9.677189 +118.0651 24.106492 +119.073 1.035042 +128.0494 0.794566 +128.0622 0.358074 +129.0448 0.106362 +130.0652 0.143251 +139.0542 2.606465 +140.0499 0.440274 +140.0621 1.990455 +141.0575 0.151912 +141.0699 0.909298 +146.0599 0.205594 +152.0621 0.364631 +154.0654 0.118303 +165.0701 0.176164 +166.0652 10.195871 +167.073 100 +168.0808 11.151451 +179.0729 0.22911 +180.0808 2.474833 +181.0883 0.141257 +192.0808 0.40997 +193.0886 0.947246 +194.0965 3.262715 +196.1119 0.354913 + +# SampleName = Ceftazidime +# InChI = InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 +# InChIKey = ORFOPKXBNMVMKC-RDTXWAMCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036956000030841096 +# MSLevel = MS2 +# IonizedPrecursorMass = 545.0919 +# NumPeaks = 42 +# MolecularFingerPrint = 000000010010000000000001000000000001000000101010110010000000000011000011011111111010100110110111111111001100010100001011111101100010100111110111110111111111111111111000000000000000000000000000 +56.9804 5.427495 +57.0345 62.949018 +57.9756 100 +65.0145 34.817133 +65.9985 9.430953 +66.0098 2.679777 +67.0302 7.309547 +70.9835 8.952977 +70.9962 2.201068 +71.9914 2.047237 +79.0177 5.188874 +81.0096 1.527141 +81.9757 26.23097 +83.025 1.431912 +83.9914 9.652177 +90.0097 2.726475 +90.0351 2.503237 +91.0301 1.447295 +92.0254 12.846738 +93.0096 5.482069 +95.0251 2.811449 +95.9788 8.557777 +96.0203 1.331006 +96.9866 34.396112 +98.007 11.258431 +99.0022 1.880953 +100.0226 11.598142 +103.0401 50.084516 +104.0129 8.978616 +104.0379 2.26608 +105.0331 1.495459 +105.0457 1.552047 +108.0204 1.869599 +108.9864 5.530965 +120.0203 5.152797 +122.0362 1.612847 +122.9895 7.664091 +123.9974 8.317691 +124.9813 2.973155 +132.044 2.026726 +133.0409 1.642698 +135.997 1.352433 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 237 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +50.0151 0.641499 +51.0229 0.852043 +53.0022 0.384761 +53.0386 6.889092 +55.0179 6.517388 +55.0543 12.40852 +57.0335 3.518529 +57.0699 0.391126 +59.0491 0.693407 +61.0284 4.149441 +63.0227 0.366504 +65.0385 5.273035 +67.0542 21.500565 +69.0335 10.435361 +69.0699 6.920917 +71.0128 2.188941 +71.0491 4.662584 +77.0385 5.007853 +79.0542 32.101022 +81.0335 1.411654 +81.0699 12.81491 +83.0492 4.112717 +85.0648 0.670813 +91.0543 100 +92.062 0.497784 +93.07 30.121763 +95.0492 20.207758 +95.0855 14.09193 +97.0649 3.814071 +99.044 0.49933 +101.0235 0.526266 +102.0464 0.67273 +103.0543 9.407576 +104.0622 2.613856 +105.0448 7.600739 +105.07 68.447519 +107.0492 11.995763 +107.0856 24.763986 +108.0568 2.592636 +109.0447 0.670631 +109.0649 10.808711 +109.1011 3.824333 +111.0805 1.943628 +115.0543 27.404309 +116.0621 9.139144 +117.0699 26.092777 +119.0606 3.307437 +119.0856 63.315762 +121.0649 79.281223 +121.1013 6.269939 +123.0605 1.574465 +123.0805 5.837552 +125.0599 2.808916 +125.0962 0.57429 +127.0545 0.690262 +128.0621 53.836846 +129.0699 27.435167 +130.0777 7.778462 +131.0492 4.847665 +131.0856 24.411467 +132.057 22.76977 +133.0648 6.062028 +133.076 0.453645 +133.1012 9.012951 +134.0725 0.492474 +135.0805 16.080732 +137.0597 0.841287 +137.0963 0.837309 +139.0548 0.539399 +141.0699 24.371608 +142.0778 14.435391 +143.0857 29.654658 +144.0571 13.794552 +144.0935 0.893689 +145.0649 34.19257 +145.1013 10.328309 +146.0727 8.111103 +147.0805 73.848883 +149.0962 3.618154 +151.0753 0.609792 +152.0622 6.729271 +153.0699 10.005608 +154.0778 7.638794 +155.0491 1.462618 +155.0604 6.082191 +155.0856 17.041841 +156.0572 3.41506 +156.0935 3.777999 +157.0649 6.100789 +157.1011 6.039144 +158.0727 28.883284 +159.0805 36.408911 +160.0883 0.75757 +161.0596 1.948569 +161.0962 10.096957 +163.0753 1.865792 +164.0613 0.451303 +165.07 25.903104 +166.0778 9.574202 +167.0857 14.115442 +168.057 4.2181 +168.0935 2.951087 +169.0649 11.346566 +169.0762 2.41523 +169.1013 6.230982 +170.0727 8.354428 +170.1088 0.430089 +171.0805 48.622305 +172.0884 6.038823 +173.0962 11.339801 +177.0701 2.023904 +178.0778 22.940512 +179.0856 44.823886 +180.0935 10.411782 +181.0649 17.811009 +181.1012 8.026997 +182.0728 11.659405 +182.1091 0.884565 +183.0805 14.625242 +183.117 2.213509 +184.0884 3.959018 +185.0962 17.122261 +187.0751 1.922952 +187.1119 1.623146 +189.07 17.667349 +190.0776 10.494432 +191.0856 13.476658 +192.0934 15.923604 +193.1014 18.377688 +194.0728 7.945837 +194.1091 13.06976 +195.0806 25.810141 +195.117 4.320761 +196.0884 18.931773 +197.0962 19.509258 +198.0679 0.399338 +198.104 4.881519 +199.1118 2.773619 +202.0779 8.02284 +203.0856 21.789075 +204.0935 14.4485 +205.0649 6.859262 +205.1014 11.901311 +206.0729 2.9687 +206.1095 6.08507 +207.0806 20.768057 +207.1169 5.670846 +208.0885 23.46724 +209.0963 25.585384 +209.1325 1.666747 +210.104 11.295464 +211.0755 1.832759 +211.112 7.001182 +212.1197 4.107483 +213.1274 0.630107 +215.0857 11.683088 +216.0935 7.582626 +217.1014 8.216092 +218.0728 3.381792 +218.1092 3.161339 +219.0806 13.741221 +219.1169 6.920956 +220.0882 8.251773 +220.1247 1.923965 +221.0962 25.147437 +221.1328 1.92125 +222.1041 38.262589 +223.1119 13.036261 +224.0835 0.792115 +224.1198 3.358753 +225.0909 1.95453 +225.1274 3.270159 +226.0985 1.52689 +227.0862 2.980439 +227.1432 0.614801 +228.0935 6.398352 +229.1013 11.444093 +230.1092 5.613757 +231.0806 5.983131 +231.1171 3.721684 +232.0885 9.127044 +232.1247 0.530754 +233.0962 16.572085 +233.1328 1.83408 +234.1042 7.272194 +235.1119 20.674859 +236.1196 2.105366 +237.1276 6.438883 +238.0985 1.720599 +238.1353 0.544883 +239.0853 0.74009 +239.1436 0.616724 +240.1153 0.445193 +241.1017 2.132987 +242.0718 0.447531 +242.1092 2.782864 +243.0804 0.750127 +243.117 9.881307 +244.0884 1.894147 +244.1246 1.487634 +245.0962 11.710237 +245.1324 2.362487 +246.1042 8.853672 +246.1406 0.57312 +247.1119 17.603816 +248.1198 9.363262 +249.0908 1.706345 +249.1273 5.010627 +251.1063 0.470781 +252.0938 0.40079 +253.1017 1.431165 +254.1096 0.667957 +255.0807 0.680069 +255.1168 0.694469 +256.0885 2.565254 +257.0962 1.563763 +257.1324 1.948264 +258.1045 2.742852 +259.1118 5.534328 +260.1197 3.749013 +261.1277 12.564671 +262.1352 3.977975 +263.1068 0.571797 +263.1437 3.936039 +267.1165 1.667138 +270.1035 1.980515 +271.1118 7.539848 +272.1193 0.759558 +273.1273 0.896421 +274.0992 0.660234 +275.1066 0.86056 +275.1434 1.915899 +276.1505 0.500231 +277.158 0.486238 +285.127 2.949596 +286.1355 1.595683 +289.122 0.619986 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 18.654601 +65.0396 0.116006 +67.0189 0.200674 +69.0347 0.500048 +79.0554 0.470928 +80.0268 0.577955 +81.0346 1.101474 +83.0139 1.171772 +91.0189 0.162816 +92.0267 0.431745 +93.0346 3.225153 +95.0139 0.161177 +95.0503 0.646997 +107.0502 2.378327 +108.0217 3.373111 +109.066 0.3948 +117.0347 23.975062 +119.0138 0.233225 +120.0216 0.76002 +121.0294 0.131897 +123.0452 8.060712 +133.0295 0.631098 +133.0659 1.043122 +134.0374 0.391696 +135.0452 3.146689 +149.0607 8.674173 +159.0453 1.269835 +161.0244 100 +167.0501 0.652571 +169.0656 0.209043 +175.04 0.423018 +177.0557 7.411564 +181.0656 0.171347 +183.045 2.563494 +183.0817 0.457297 +184.0531 0.893452 +185.0243 0.214951 +185.0606 0.604845 +187.0401 0.384414 +193.0653 0.231216 +195.0451 3.852288 +196.0526 0.198906 +197.0602 0.142548 +199.0403 0.931506 +203.0348 0.426868 +206.0214 0.1595 +209.0607 1.726084 +211.0401 43.815462 +212.0479 2.631953 +213.0557 3.5032 +215.0349 3.128377 +223.0395 0.126679 +225.0554 0.836175 +227.071 0.891136 +235.0769 0.379002 +237.0558 1.218362 +239.0351 2.451125 +240.0428 51.281479 +244.0381 0.206488 +251.0711 0.817925 +253.0505 0.424423 +255.0662 0.875872 +261.0554 0.387901 +269.0819 0.552465 +279.066 0.17899 +297.0767 3.589462 + +# SampleName = Levofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 +# InChIKey = GSDSWSVVBLHKDQ-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999913510546 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +261.1033 0.525509 +318.161 10.481028 +344.1397 0.108945 +362.1507 100 + +# SampleName = Azobenzol +# InChI = InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+ +# InChIKey = GAUZCKBSTZFWCT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +53.0023 7.428842 +53.0387 4.700807 +55.018 2.492758 +55.0543 30.931048 +57.0335 1.810022 +57.0699 8.606723 +59.0492 2.183375 +65.0386 21.040021 +66.0464 0.52522 +67.0542 24.066556 +69.0699 100 +71.0491 4.372482 +72.0444 5.053141 +73.0285 1.034904 +73.0649 0.783675 +77.0385 4.924868 +79.0542 16.918186 +81.0699 13.990182 +83.0491 3.656765 +83.0855 6.351236 +85.0649 2.008662 +91.0542 13.067351 +92.0495 16.762996 +93.0699 11.21687 +95.0491 53.944755 +95.0855 5.368007 +97.0076 3.977778 +97.0648 4.444511 +99.0442 0.862267 +99.0804 0.78974 +100.0756 0.919425 +105.0335 2.853732 +105.0448 8.714142 +105.07 4.892468 +107.0492 0.477865 +107.0856 4.646224 +109.0647 2.126882 +111.0442 5.821198 +111.0803 1.096132 +115.0542 5.35272 +117.0699 1.059578 +119.0856 0.854956 +121.0281 0.521066 +121.0647 0.686225 +123.0804 0.987881 +128.0621 3.181641 +129.0655 0.663462 +129.07 2.437178 +130.0733 2.066152 +142.0777 3.946541 +143.0856 0.737983 +155.0856 0.779771 + +# SampleName = Oxadixyl +# InChI = InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 +# InChIKey = UWVQIROCRJWDKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1339 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000000000000001001000000010010000011111100100000100111100101101111101110001101111011111011111001111111111111000000000000000000000000000 +58.0653 0.140545 +88.0393 0.863395 +100.0394 0.111596 +102.055 16.748417 +105.0699 0.111999 +117.0573 0.210232 +119.0855 0.954926 +120.0808 0.391782 +121.0649 1.171089 +132.0807 3.924686 +133.0887 2.73283 +134.0965 0.351437 +149.0235 0.481368 +160.0759 1.185927 +164.1071 0.913521 +165.1148 0.116355 +191.0939 0.404081 +192.1021 1.974595 +219.113 100 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029436000005489404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1642 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +53.0387 1.568226 +55.0543 30.621725 +57.0336 1.541917 +57.0699 15.499534 +59.0492 16.71009 +67.0542 0.565015 +69.0335 0.312903 +69.0699 5.008785 +71.0491 5.270575 +73.0648 26.451535 +79.0543 0.350355 +81.07 0.312803 +83.0855 100 +87.0441 3.372332 +93.07 0.530321 +95.0856 2.598844 +101.0961 2.85233 +105.07 0.491328 +107.0491 0.269376 +108.057 1.332635 +111.0805 3.116913 +119.0857 0.274879 +121.0648 0.329581 +123.0804 38.782759 +129.091 63.788695 +133.1014 1.220112 +135.0805 1.167562 +161.0962 2.950983 + +# SampleName = Azobenzol +# InChI = InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+ +# InChIKey = GAUZCKBSTZFWCT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +53.0023 2.123402 +53.0387 1.151347 +55.0179 0.425863 +55.0543 8.156171 +57.0336 0.833317 +57.0699 5.568385 +59.0492 1.356848 +65.0386 3.206581 +67.0542 8.741696 +69.0699 100 +71.0491 4.253976 +71.0855 1.472334 +72.0444 2.284284 +73.0285 0.455992 +73.0648 0.37666 +77.0384 1.539725 +79.0543 4.896504 +81.0699 9.103273 +83.0492 3.209797 +83.0856 12.136219 +85.0285 0.331338 +85.0648 2.09113 +89.0597 0.357954 +91.0541 2.925371 +92.0495 14.328971 +93.0699 8.892042 +95.0492 15.718203 +95.0855 5.391903 +97.0648 4.66361 +99.0441 1.083401 +99.0804 0.947213 +100.0757 2.628191 +101.0597 0.287717 +105.0336 3.32288 +105.0448 7.06826 +105.07 1.325019 +107.0492 0.354332 +107.0856 5.978944 +109.0649 1.817682 +111.0441 6.362665 +111.0805 3.151574 +113.0597 0.291672 +114.066 0.367492 +115.0542 0.436214 +117.07 0.285535 +119.0857 0.428821 +121.0647 1.555215 +123.0804 1.618909 +125.0597 1.25345 +127.0755 0.21027 +129.0699 1.297589 +130.0734 1.117448 +135.0804 1.584419 +139.0754 1.428971 +142.078 0.778199 +143.0858 1.06037 +155.0858 0.246757 +156.0801 0.236886 +182.0841 0.398212 + +# SampleName = Dexamethasone acetate +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 +# InChIKey = AKUJBENLRBOFTD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04293200004212849 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.2177 +# NumPeaks = 215 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +50.0151 1.255343 +51.0229 1.632574 +53.0022 0.977942 +53.0386 7.516075 +55.0179 4.398941 +55.0543 8.459688 +57.0335 2.475686 +59.0491 0.441227 +61.0284 1.821388 +63.0228 0.507731 +65.0386 8.512805 +66.0466 0.219669 +67.0542 14.06251 +67.9894 0.203763 +69.0335 4.455736 +69.0699 2.836107 +71.0128 2.102518 +71.0492 1.877932 +77.0385 7.402918 +78.0464 1.299023 +79.0542 28.170406 +80.0619 0.281543 +81.0335 1.631056 +81.0699 7.969758 +83.0492 1.582706 +91.0543 100 +92.0622 0.468733 +93.07 16.746461 +94.0414 0.456672 +95.0492 25.088806 +95.0856 4.431207 +97.0649 1.870699 +102.0464 0.413572 +103.0542 13.023384 +104.062 2.669509 +105.0448 11.281158 +105.0699 41.17433 +107.0492 11.817548 +107.0855 8.18273 +108.0569 1.210839 +109.0448 0.878211 +109.0648 4.668993 +109.1011 1.152815 +111.0805 0.402312 +115.0543 36.152732 +116.0621 11.310173 +117.0699 20.279921 +119.0605 1.891658 +119.0856 27.627135 +120.0571 0.444626 +121.0648 40.248968 +123.0606 0.306219 +123.0804 2.00253 +125.04 0.214206 +125.0598 1.00956 +127.0541 2.567371 +128.0621 49.855806 +129.0699 21.585167 +130.0778 6.066153 +131.0492 8.464815 +131.0856 9.044984 +132.057 19.674325 +133.0648 3.038085 +133.0762 0.31929 +133.1013 2.40561 +134.0729 0.203191 +135.0804 3.767671 +137.0598 0.385966 +139.0547 0.496579 +140.062 0.438153 +141.0699 19.785254 +142.0778 9.769798 +143.0856 9.802688 +144.057 11.341894 +145.0649 19.972502 +145.1012 2.332924 +146.0526 0.961748 +146.0728 5.510276 +147.0805 17.596616 +151.0544 0.475207 +152.0621 8.098595 +153.0699 12.450347 +154.0778 4.663093 +155.0496 1.558006 +155.0604 6.348316 +155.0855 9.41522 +156.0571 2.364868 +156.0933 1.746483 +157.065 5.806189 +157.101 1.634417 +158.0727 13.900514 +159.0805 10.165692 +160.0883 0.484424 +161.06 0.229247 +161.0962 1.379807 +163.0547 0.320425 +163.0752 0.272678 +164.0622 0.342719 +165.07 25.883683 +166.0778 7.691826 +167.0856 9.400495 +168.0571 4.124256 +168.0933 1.633641 +169.0649 7.868864 +169.0757 0.503366 +169.1011 1.944442 +170.0727 5.132884 +171.0805 15.229399 +172.0883 2.378489 +173.0961 2.174427 +176.0623 0.499457 +177.0698 3.101035 +178.0777 25.395403 +179.0856 39.294845 +180.0935 4.434924 +181.0648 17.068745 +181.1012 3.662614 +182.0727 7.91235 +183.0805 6.654294 +184.0883 1.825034 +185.0962 3.471144 +187.076 0.224776 +189.0699 18.470026 +190.0777 8.635451 +191.0856 16.356431 +192.0934 10.215801 +193.1013 10.113325 +194.0727 6.750512 +194.1092 3.004559 +195.0805 16.193103 +195.1168 1.363552 +196.0884 5.588537 +197.0962 5.952004 +198.1041 0.374548 +199.1116 0.240736 +201.0696 0.332587 +202.0777 12.151781 +203.0855 17.018228 +204.0935 6.046269 +205.065 6.392534 +205.1014 8.189579 +206.0727 3.882712 +206.109 2.843469 +207.0806 17.156409 +207.1168 2.038147 +208.0884 9.187524 +209.0963 9.907759 +210.1039 2.009819 +211.0753 1.070844 +211.112 1.928609 +212.1188 0.263457 +214.0778 0.344105 +215.0857 12.680065 +216.0935 4.085378 +217.1013 4.705314 +218.0727 5.261903 +218.1091 1.369459 +219.0806 9.312996 +219.1169 2.354275 +220.0886 3.976868 +220.1247 0.856016 +221.0962 14.581205 +222.1041 8.435257 +223.1119 2.707488 +225.0908 0.23053 +225.128 0.305655 +226.0775 1.31788 +227.0856 3.999396 +228.0934 6.626213 +229.1014 9.373299 +230.1091 2.120121 +231.0805 8.240378 +231.1169 1.974001 +232.0884 7.120247 +233.0962 7.383503 +233.1325 0.86017 +234.1041 3.387845 +235.1119 4.298336 +236.1198 0.330052 +237.1274 0.894513 +238.0981 0.338109 +239.0854 0.934583 +240.0933 0.420108 +241.1014 1.888897 +242.0726 0.401753 +242.1091 1.660614 +243.0805 0.366965 +243.1171 3.535637 +244.089 1.641711 +245.0962 6.811357 +245.1319 0.412791 +246.1042 5.534978 +247.1118 5.249097 +248.1198 1.914384 +249.1277 0.419489 +252.0935 0.964399 +253.1013 1.698222 +254.1085 0.33187 +255.0807 1.695412 +255.1158 0.245658 +256.0885 2.005365 +257.0955 0.507019 +257.1315 0.223857 +258.1036 1.154586 +259.1119 1.632583 +260.1194 0.803125 +261.1272 2.653476 +263.1424 0.288344 +269.096 0.328922 +270.1038 1.38301 +271.1114 1.934604 +273.1268 0.292972 +274.0979 0.279469 +275.1431 0.499627 +285.1279 0.37237 + +# SampleName = Ceftazidime +# InChI = InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 +# InChIKey = ORFOPKXBNMVMKC-RDTXWAMCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036956000030841096 +# MSLevel = MS2 +# IonizedPrecursorMass = 545.0919 +# NumPeaks = 40 +# MolecularFingerPrint = 000000010010000000000001000000000001000000101010110010000000000011000011011111111010100110110111111111001100010100001011111101100010100111110111110111111111111111111000000000000000000000000000 +57.0345 6.363618 +57.9756 18.181911 +65.0145 2.265685 +67.0302 0.297945 +81.0094 2.452075 +81.9758 0.462257 +83.0251 2.004553 +83.9913 0.545226 +85.0296 0.338756 +92.0254 2.299105 +96.9866 19.494776 +98.0073 0.971645 +99.0022 2.035789 +100.0227 2.55875 +103.04 100 +104.0381 0.385516 +105.0458 0.645207 +108.0203 6.072273 +111.0023 0.734823 +117.0459 2.709396 +120.0201 0.395881 +122.0358 0.591149 +122.9896 1.895415 +123.9974 30.144297 +124.9814 2.537601 +126.0131 1.756994 +132.0441 0.533698 +133.0407 2.354976 +135.0312 1.38254 +135.9975 0.361811 +138.0007 1.796085 +138.0131 1.790646 +138.9971 0.72985 +142.0081 0.534535 +147.0314 1.530304 +151.9923 1.487216 +163.008 0.617551 +165.0238 0.504973 +165.9952 0.358836 +167.0033 0.66789 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +82.9448 1.976765 +91.0542 0.176347 +117.0571 0.203871 +118.0651 0.235641 +119.0729 0.408751 +120.0569 0.185788 +127.9664 1.509942 +131.0729 0.142415 +132.0569 1.930368 +136.0393 0.824677 +139.9665 0.40137 +146.06 0.613968 +148.0391 0.157045 +148.0631 1.010155 +150.0231 0.581494 +161.0471 0.157018 +162.0549 0.168527 +164.058 0.819496 +165.0659 34.948419 +166.0499 0.607594 +170.06 0.739965 +175.05 0.277786 +177.0658 0.777838 +178.0498 0.673843 +184.0163 0.367984 +196.0159 0.394492 +206.0367 2.881394 +211.0272 0.279356 +229.0055 5.421762 +241.0055 10.760949 +256.9874 0.186141 +257.9957 10.518989 +269.9959 2.257902 +274.9983 100 +286.9985 0.961254 +305.0091 0.896241 + +# SampleName = Ceftazidime +# InChI = InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 +# InChIKey = ORFOPKXBNMVMKC-RDTXWAMCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036956000030841096 +# MSLevel = MS2 +# IonizedPrecursorMass = 545.0919 +# NumPeaks = 54 +# MolecularFingerPrint = 000000010010000000000001000000000001000000101010110010000000000011000011011111111010100110110111111111001100010100001011111101100010100111110111110111111111111111111000000000000000000000000000 +57.0345 47.948848 +57.9756 80.576569 +65.0145 24.451644 +65.9986 3.713021 +66.0098 1.754562 +67.0302 5.213979 +70.9835 3.413134 +71.9913 1.661869 +77.0145 1.214765 +79.0176 4.23849 +81.0095 0.982083 +81.9757 11.761536 +82.0299 1.176978 +83.0251 1.120044 +83.9913 6.154851 +89.0147 1.024562 +90.0098 7.110559 +90.0349 1.25737 +91.0303 1.157197 +92.0254 14.480174 +93.0094 3.925415 +95.0253 1.086441 +95.9788 2.122161 +96.0203 1.501972 +96.9866 49.281285 +98.007 8.205749 +99.0022 1.551425 +99.9862 1.173808 +100.0227 11.65312 +103.0401 100 +104.0128 5.125344 +104.0379 3.858463 +105.0458 1.836983 +108.0203 5.044825 +108.9866 3.365964 +111.0021 3.736226 +117.0205 1.497026 +117.0458 1.659333 +120.02 3.694381 +121.9944 1.320898 +122.0359 1.976085 +122.9897 7.49236 +123.9974 17.295436 +124.9815 4.852212 +126.0131 3.415924 +132.044 1.588451 +134.0233 1.471159 +135.0311 2.535536 +135.9972 3.569608 +136.0278 2.204202 +138.0007 1.211341 +138.0128 1.060066 +138.9975 1.384173 +151.992 1.374789 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +63.9949 0.456456 +78.0464 0.333109 +82.9449 16.834149 +90.0463 0.147036 +91.054 0.542438 +92.0494 0.23099 +92.0619 0.403756 +102.0463 0.241177 +103.0542 0.444986 +104.0621 0.459933 +105.0333 0.108282 +106.0413 0.57203 +107.073 0.106099 +109.9558 0.240027 +115.0542 1.341399 +117.0571 0.9125 +118.0412 0.551396 +118.065 2.333575 +119.0729 5.432659 +120.0569 2.219858 +121.0521 0.285902 +127.9664 1.489864 +128.0619 0.478778 +129.0572 0.232082 +130.0652 1.436089 +131.0492 0.715706 +131.073 0.995026 +132.057 5.932982 +134.0601 0.52244 +135.0678 0.114766 +136.0392 0.548308 +138.0231 1.157575 +139.9667 0.122164 +142.0652 0.233826 +145.0523 0.654778 +145.0648 0.123125 +146.06 2.037183 +148.0393 0.492441 +148.0631 2.462299 +149.0154 0.511168 +149.0472 1.256288 +150.0231 2.859398 +151.0628 1.040114 +158.06 0.346754 +160.0632 0.101313 +161.0473 0.463187 +162.0548 0.299922 +163.031 1.140412 +164.0262 1.82408 +164.0581 2.857864 +165.0659 100 +166.0496 0.734451 +167.026 0.123014 +170.0599 3.525597 +175.0504 0.544179 +177.034 0.209487 +177.042 0.636089 +177.0659 1.355977 +178.0498 0.316434 +179.0133 0.484053 +184.0159 0.775269 +194.0367 0.102078 +196.016 0.345277 +206.0367 6.015725 +211.0271 0.384503 +227.9977 2.068908 +229.0056 7.796181 +239.9976 0.838268 +241.0056 2.703574 +256.0037 0.115455 +256.9871 0.111858 +257.9958 34.073367 +259.9883 0.108642 +269.9955 1.426262 +274.9984 15.096327 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007099999947968172 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.1783 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +108.0455 0.62187 +109.0295 1.653813 +118.03 0.395394 +134.0248 0.11412 +134.0611 0.183558 +135.0452 0.346815 +148.0403 0.217107 +150.056 0.73443 +178.0509 5.816077 +187.0385 0.162654 +192.0671 0.130867 +202.0623 1.172988 +204.0658 0.159377 +219.0888 0.378403 +230.0808 0.455538 +245.1043 0.719258 +247.1086 0.267124 +257.1042 0.140648 +271.1202 0.201307 +272.115 0.154365 +273.1232 0.34815 +288.1466 11.184006 +340.1418 0.148767 +379.1775 0.547561 +380.173 3.662015 +420.1311 0.171912 +422.1831 0.23643 +435.155 1.729082 +450.1785 100 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +58.0652 0.258498 +68.0495 0.340203 +69.0335 0.199081 +70.0288 0.133876 +81.0335 0.76905 +84.0443 0.218274 +86.06 0.328421 +96.0444 0.460845 +99.044 0.347919 +109.0396 0.13492 +110.0237 0.436126 +110.0599 0.13402 +114.0548 0.399539 +127.0502 100 +142.0611 2.941382 +153.0659 0.207593 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +80.0494 3.794865 +98.06 2.17756 +146.0602 0.856303 +149.071 0.189652 +177.1023 100 + +# SampleName = Meptazinol +# InChI = InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 +# InChIKey = JLICHNCFTLFZJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.040355999971097845 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.1852 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010001000000001000000000110000001000000100000001001111110100110001111000000011100011001111011011110111111000000000000000000000000000 +50.0152 0.149806 +53.0386 0.416047 +55.0178 0.127723 +55.0543 0.297613 +58.0651 1.198705 +65.0385 0.799013 +67.0542 5.353346 +69.0698 0.502856 +70.065 2.851848 +72.0807 0.126901 +77.0385 4.552781 +79.0542 16.185575 +81.0334 0.558826 +81.0698 1.196858 +82.0651 0.164624 +83.0855 0.238378 +84.0807 1.684002 +86.0964 0.316891 +91.0541 9.339102 +93.0698 2.511456 +95.0491 12.813821 +95.0854 1.140656 +96.0807 0.339015 +97.0886 0.112104 +98.0964 0.647269 +103.0542 4.73394 +104.0619 0.293548 +105.0447 5.535911 +105.0698 16.508047 +107.0491 100 +109.101 0.128166 +115.0542 1.541603 +116.0619 0.27534 +117.0697 1.264014 +119.0491 0.819954 +119.0854 1.862564 +121.0647 4.434325 +126.1277 0.635687 +128.0619 1.547689 +129.0697 0.508913 +131.0491 2.160132 +131.0855 0.521188 +132.0569 4.540155 +133.0647 11.10501 +141.0697 0.311624 +143.0602 0.102306 +143.0854 0.117501 +144.0568 0.154979 +145.0647 2.895466 +146.0726 3.184836 +147.0803 2.463626 +155.0602 0.572724 +159.0805 0.432945 +161.0959 1.329021 + +# SampleName = Linezolid +# InChI = InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 +# InChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1511 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000010000000000000000001000000000000001000010000000000001001010010111001010011010100000110111100011111111001111001111011110111111101011111111111111000000000000000000000000000 +56.0495 3.452753 +60.0444 0.424007 +84.0444 0.216284 +86.06 0.261058 +98.06 1.510083 +116.0705 0.245234 +124.0556 0.230573 +148.0556 1.716163 +149.0508 0.232479 +149.0636 1.147134 +150.0714 0.119391 +151.0665 0.998928 +152.0741 0.132174 +162.071 0.679722 +163.0665 1.943074 +165.0823 0.611173 +169.0759 1.178997 +171.0915 0.543801 +172.0553 0.110353 +174.0588 0.516734 +176.0745 0.249266 +177.0459 0.239988 +177.0823 0.690004 +179.0975 0.465263 +181.0893 0.600853 +185.1074 0.459748 +187.0667 0.234797 +189.0822 5.901039 +190.0899 0.612945 +191.0978 2.77465 +192.1056 0.346927 +195.0927 19.754354 +196.1005 3.115952 +197.0721 0.632594 +197.1084 1.626599 +203.1182 0.581646 +205.0776 0.101991 +205.1135 0.133897 +206.0852 0.2445 +206.1082 0.110186 +207.093 0.124558 +208.1247 0.194724 +209.1084 4.907861 +210.1124 0.204447 +215.1178 4.278004 +217.1132 0.86718 +218.0974 0.238727 +221.1084 0.801598 +222.1036 1.627329 +223.0873 0.241725 +223.1239 1.123626 +233.1082 0.336131 +235.124 27.695711 +241.0982 8.98814 +244.1443 0.358917 +248.1191 0.220353 +249.1268 0.724414 +250.0986 2.076347 +250.1347 0.211097 +251.106 0.130242 +251.1432 0.443459 +252.1142 2.010922 +252.1507 0.625369 +253.0984 0.36976 +276.1505 0.13303 +277.1352 0.205467 +278.1302 0.932947 +279.1143 0.910512 +294.161 6.767887 +296.1404 68.828286 +297.1241 0.706927 +338.1508 100 + +# SampleName = Doxazosin +# InChI = InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) +# InChIKey = RUZYUOTYCVRMRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04490000003443129 +# MSLevel = MS2 +# IonizedPrecursorMass = 452.1928 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110000110011111010110110001100111110001111110011111011101011010111111111111111111111111000000000000000000000000000 +53.0388 0.160674 +54.0339 0.14571 +55.018 5.587153 +56.0496 1.056005 +65.0385 0.174305 +67.0543 0.31322 +68.0495 1.187983 +69.0336 1.088948 +70.0652 5.537188 +71.0604 0.196343 +77.0386 0.557305 +79.0543 3.975948 +80.0495 1.344455 +81.0335 1.137421 +81.0573 0.538367 +82.0652 3.512668 +85.0762 0.238416 +87.0918 0.525971 +94.0652 0.896343 +95.0493 2.733455 +96.0445 0.215913 +96.0807 1.257274 +98.0601 25.813504 +105.0448 0.871986 +106.0526 0.170576 +107.0493 3.520348 +109.0285 0.286849 +121.0284 0.341417 +122.0601 0.143396 +124.0758 3.20743 +135.0442 8.487232 +135.0552 0.691469 +146.0232 0.183122 +147.0317 0.263299 +147.0554 0.796664 +150.0552 0.610519 +159.0557 0.165895 +160.0511 0.303283 +160.0742 0.158187 +161.0711 0.920342 +161.0822 0.19629 +163.0391 0.847272 +163.0504 0.347369 +173.0826 0.203154 +174.0902 3.458309 +175.0507 0.211393 +175.0617 0.655538 +175.0977 0.285952 +176.0696 0.639984 +177.066 3.371546 +177.0773 3.668707 +178.0612 0.337358 +179.0815 0.286927 +185.0823 0.319574 +186.0665 0.865452 +186.0903 2.048918 +187.0505 0.164406 +187.0977 0.483128 +188.0457 0.57922 +188.0697 0.211642 +189.066 1.779457 +189.0773 1.454419 +190.0616 1.445716 +190.0738 0.325744 +191.0816 2.415323 +201.0773 2.009356 +202.085 3.293072 +203.0929 24.499576 +204.0771 9.106937 +205.0723 20.139198 +206.0563 0.594288 +206.0801 5.355751 +206.092 0.271933 +213.0775 0.263846 +214.0611 0.908336 +214.0847 0.223062 +215.0927 1.137323 +216.0773 0.31953 +216.0878 0.214865 +217.0723 6.663502 +218.0802 4.088268 +219.0879 2.168107 +220.0958 1.517773 +221.1036 17.718492 +222.0875 1.359342 +227.0932 0.272225 +229.0724 5.73571 +229.1086 0.994619 +230.0799 1.033685 +230.0913 0.445584 +231.088 100 +232.0958 19.065565 +233.1035 18.383464 +234.1119 0.253035 +243.0881 2.588768 +244.0833 0.309224 +244.0961 0.677547 +244.1198 0.854681 +245.1037 7.546819 +246.1351 1.190572 +247.1193 38.883862 +253.1321 1.308018 +255.0878 0.878375 +257.1037 4.342531 +258.0993 0.183447 +258.1111 0.165575 +259.1193 2.995134 +260.1141 0.727749 +271.119 0.224268 +272.1147 2.749028 +273.1349 0.694878 +274.1302 5.629216 +275.138 0.265238 +281.1275 0.200197 +282.135 2.102743 +284.116 0.16829 +285.0983 0.336946 +288.146 0.8346 +290.1612 2.253998 +300.1458 0.707072 +308.1148 0.335537 +310.1302 16.272057 +328.1409 5.167489 + +# SampleName = Zidovudine +# InChI = InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = HBOMLICNUCNMMY-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02989600000091741 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.104 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000110100001000010000000101001111010110100010110111111000000100111100001011110101111111100011110110010101011111111110111000000000000000000000000000 +56.0495 0.403417 +58.0652 0.925401 +68.0495 1.789896 +69.0335 1.394925 +70.0287 0.817423 +71.0491 0.15165 +81.0335 0.61342 +81.0447 0.436021 +82.0287 2.120549 +84.0444 7.971255 +99.0441 0.17527 +109.0397 7.106381 +110.0236 27.328998 +127.0502 100 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000028984534 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1449 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +212.1444 6.334003 +242.155 57.187109 +286.1447 100 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012740000045141642 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1503 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +71.0503 1.802234 +75.0241 53.512939 +76.0275 26.745301 +93.0345 26.701716 +103.0188 8.227731 +107.0502 2.209752 +119.0139 6.764369 +121.0294 100 +125.0971 6.663579 +127.1128 95.244892 +134.0373 43.235086 + +# SampleName = Mianserin-N-Oxide +# InChI = InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3 +# InChIKey = VVDXWJOYXVNLLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012740000045141642 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1503 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100000100000000001000000000000000000000000000000001000000010001000100000110000001100110111001000001100110111110110111001001011000111101101001011010111111000000000000000000000000000 +107.0502 1.14974 +121.0295 5.117344 +127.1128 6.007324 +134.0373 11.654522 +167.0246 0.141716 +251.1562 0.459995 +279.1504 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.0241 22.132216 +65.0033 12.76136 +67.019 0.627229 +68.9982 0.578783 +75.0241 0.385521 +83.0139 2.302047 +89.0033 3.082222 +89.0396 0.514026 +91.0189 10.034764 +93.0346 0.320078 +95.0502 0.290275 +105.0346 0.367451 +107.0139 17.843308 +109.0294 0.65785 +117.0346 2.148519 +119.0504 0.441754 +123.0452 3.143624 +127.0553 0.120201 +129.0347 0.441777 +130.0423 0.614937 +131.0502 2.070083 +132.0217 4.27537 +133.0296 53.642848 +134.0373 0.554179 +135.0088 5.878401 +135.0452 11.899831 +141.0347 0.879845 +141.0708 0.189349 +143.0502 1.430408 +145.0295 0.46478 +145.0659 0.529603 +148.0168 0.432295 +151.0037 3.912633 +152.0631 0.762712 +153.0192 0.360018 +153.0711 0.262775 +154.0426 0.668712 +155.0503 5.768377 +156.058 1.948517 +157.0295 8.373844 +157.0659 2.738832 +158.0373 0.911046 +159.0452 21.876004 +161.0244 1.925062 +167.0503 1.671916 +168.0582 1.448379 +169.0659 7.649375 +171.0452 3.188037 +172.0529 0.255645 +173.0607 2.856667 +176.0115 1.158981 +179.0501 0.500252 +180.0582 12.432833 +181.066 16.128133 +182.0373 3.18491 +183.0451 15.581672 +185.0609 1.062336 +195.0451 2.340631 +196.053 7.478202 +197.0608 7.22122 +198.0323 0.640856 +199.0401 5.718743 +200.0481 0.262071 +201.0558 13.122357 +207.0454 0.279987 +208.0532 0.571669 +210.0323 0.472848 +211.0402 0.706003 +212.0478 0.476831 +213.0558 5.609704 +223.0401 3.275896 +224.048 15.239083 +225.0558 8.561866 +226.0272 0.315645 +227.0351 3.714331 +239.0352 1.306544 +240.0429 3.563686 +241.0507 3.739763 +267.0298 0.325843 +268.0377 1.810064 +269.0457 100 + +# SampleName = Microcystin-YR +# InChI = InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1 +# InChIKey = OWHASZQTEFAUJC-NOEZPATISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008363999995708582 +# MSLevel = MS2 +# IonizedPrecursorMass = 1045.5353 +# NumPeaks = 246 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011110011111111011110011000111111111111111111111111111111000000000000000000000000000 +74.0236 0.202986 +74.06 0.39224 +77.0386 3.871841 +79.0542 13.755849 +80.0495 2.381041 +81.0335 0.74341 +81.0447 0.143859 +81.0698 0.772615 +82.0288 2.392852 +82.0652 6.902683 +83.0605 0.394678 +84.0444 23.117622 +85.0284 1.326992 +85.0396 0.31646 +85.076 1.668591 +86.06 1.223369 +86.0714 0.401992 +87.0792 1.107437 +88.0757 0.252992 +89.0386 0.140875 +91.0542 54.720452 +92.062 0.665308 +93.0699 19.63872 +94.0411 0.219456 +94.0651 2.423816 +95.0491 24.061344 +95.0604 5.315526 +95.0856 1.532436 +96.0444 1.264687 +96.0685 0.221996 +96.0808 1.244663 +97.076 8.316646 +98.0601 11.072808 +99.0189 3.003644 +99.0554 0.594081 +99.0917 8.393722 +100.0756 0.518642 +101.0709 0.567008 +102.0464 2.313707 +102.055 1.41583 +103.0543 100 +104.0576 0.514059 +105.0448 4.196604 +105.0699 58.18379 +106.065 0.24214 +107.0492 3.730947 +107.0855 60.747005 +108.068 0.340887 +108.0808 1.192409 +109.0648 4.802288 +109.0761 0.28483 +110.0237 0.598825 +110.06 3.479443 +110.0712 0.775644 +110.0965 0.657442 +111.0552 0.771697 +111.0913 0.180105 +112.0394 2.298063 +112.087 24.216143 +113.0233 3.116233 +113.071 5.431405 +114.0549 1.530878 +114.1026 4.041643 +115.0542 14.949392 +115.0866 13.514529 +116.062 0.610119 +116.0705 0.906364 +117.0699 21.053544 +118.0651 1.130278 +119.0492 10.355417 +119.0603 0.799762 +119.0856 3.892971 +120.057 2.140365 +120.0808 4.422934 +120.0934 0.70136 +121.0649 0.824475 +121.0761 3.052861 +121.1011 0.754943 +122.06 1.323097 +122.0713 0.91126 +122.084 0.287695 +122.0964 1.048181 +123.0553 0.854718 +123.0917 1.54066 +124.0393 0.242684 +124.0756 1.752696 +124.0871 0.174446 +124.1121 1.72402 +125.0711 1.014994 +125.1074 0.167121 +126.0549 0.517805 +126.066 0.246635 +127.0866 64.952839 +128.0342 0.724374 +128.062 1.663908 +128.0705 1.501602 +129.0656 0.36379 +129.0699 2.415122 +130.0499 3.05822 +130.0651 0.873855 +130.0776 0.725893 +130.0975 2.224966 +131.0727 0.219715 +131.0856 4.140361 +132.0808 0.658299 +133.1012 2.248473 +134.0599 0.334007 +134.0964 0.891502 +135.0804 54.925718 +135.1168 17.781119 +136.0756 50.811786 +137.0709 0.639363 +137.0959 0.188756 +137.1075 0.184579 +138.0549 4.767881 +138.0659 1.021015 +138.0911 0.321641 +138.1025 0.874092 +139.0865 1.237958 +139.0977 1.724159 +140.0706 0.619739 +140.0817 6.97832 +141.0657 16.198154 +142.0779 0.223232 +143.0857 1.845836 +144.0809 0.576317 +145.0647 0.331273 +145.0891 0.160006 +145.1012 2.855531 +146.06 1.081721 +146.0967 1.061903 +146.109 0.251461 +147.0441 1.985999 +147.0758 0.305946 +147.0807 0.532063 +147.1173 0.196649 +148.0757 0.668522 +148.112 0.312692 +149.071 5.345222 +150.055 0.251433 +150.0914 0.249735 +150.1028 0.411921 +151.0865 1.447405 +151.1104 0.191176 +152.0706 0.553342 +152.0819 0.320153 +152.1182 1.190863 +153.1022 2.835192 +154.0777 0.174339 +154.0865 0.226122 +155.0813 7.379341 +156.0652 0.175092 +156.1244 0.250685 +157.1017 0.493426 +157.1083 5.618729 +158.0919 2.333104 +159.0811 0.219914 +159.1168 0.65837 +160.0758 0.327668 +160.1119 0.557296 +161.0961 0.930612 +161.1322 0.181325 +162.0551 0.147224 +162.0912 0.753281 +162.1026 0.794146 +162.1276 0.835157 +163.0866 0.785613 +163.1117 4.754359 +164.0704 1.334981 +164.0817 0.208037 +164.1183 0.207778 +165.0706 0.265731 +165.1025 0.97869 +166.0779 0.321837 +166.086 0.194428 +166.0973 0.646965 +167.0813 17.747243 +168.0655 2.317783 +168.1131 0.289084 +169.0965 0.233706 +170.0968 0.235584 +170.129 0.158732 +171.1122 0.282487 +172.112 2.618815 +173.096 0.332407 +174.0913 0.915743 +174.1349 1.296221 +175.1189 0.653594 +176.107 0.394043 +177.1134 0.178083 +178.0974 1.528263 +178.1226 0.202733 +180.0933 0.623693 +180.1129 0.815841 +181.0961 0.428388 +181.1014 0.738533 +182.1035 3.593126 +183.0876 3.261355 +186.0913 0.764749 +187.112 0.152045 +188.1069 0.727649 +190.0973 0.189976 +190.1594 0.274865 +192.0937 0.236109 +193.0964 0.252936 +194.1087 0.23283 +195.0762 8.009019 +195.1164 1.027011 +196.0602 2.003769 +196.1081 0.315957 +197.107 0.201033 +198.1237 0.776404 +199.1075 0.192529 +200.1141 4.165072 +201.0977 2.839524 +201.1386 0.249225 +202.086 0.309236 +203.1172 1.415903 +204.1383 0.203905 +206.0922 0.71572 +207.1131 0.293197 +208.1082 0.988743 +209.0919 0.897867 +209.1323 0.838758 +211.0711 1.162608 +213.0869 11.612327 +217.1332 0.267457 +218.1538 0.556988 +223.1085 0.2228 +223.1188 0.869231 +224.103 0.733707 +225.1346 0.700763 +226.1188 1.982792 +226.1587 0.989933 +231.1126 1.344918 +233.0918 0.312268 +238.1223 0.250731 +239.0663 2.080291 +239.1025 0.614763 +240.1465 0.256713 +247.1078 0.226154 +258.1564 0.17581 +259.1078 0.176859 +263.1864 0.294845 +280.2127 0.244349 +318.1079 0.157338 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +61.0084 0.357922 +62.0162 0.106824 +63.0241 66.275865 +63.9954 0.876315 +65.0033 43.738869 +67.019 1.223223 +68.9983 1.610492 +75.0241 0.908566 +77.0397 1.073946 +79.0189 0.388544 +83.0139 4.982647 +89.0033 5.33749 +89.0397 4.457089 +91.019 26.223707 +92.9982 0.130311 +93.0345 1.155595 +95.0139 0.409909 +95.0503 2.202355 +103.0554 0.163174 +104.0268 0.508039 +105.0346 1.25078 +106.0061 0.121576 +107.0139 29.284201 +108.0216 0.201065 +109.0296 0.720906 +115.0557 0.184086 +117.0346 7.333062 +119.0503 1.304416 +120.0217 0.182168 +121.0297 0.334138 +123.0452 12.771553 +127.0553 0.380927 +129.0346 1.944511 +130.0424 3.685468 +131.0502 5.976143 +132.0217 27.456116 +133.0296 100 +134.0374 8.776823 +135.0088 4.681758 +135.0452 33.492737 +141.0346 2.778969 +141.071 0.835531 +142.0423 0.161887 +143.0502 4.251176 +145.0294 1.067693 +145.0661 0.798709 +147.0447 0.116715 +148.0166 0.565876 +149.0243 0.155482 +151.0037 4.035168 +152.0632 0.838235 +153.0192 0.197313 +153.0709 0.387408 +154.0425 3.587861 +155.0503 10.206795 +156.0218 0.815343 +156.0581 3.485594 +157.0295 13.649948 +157.0658 2.059415 +158.0374 3.053585 +159.0452 32.249379 +161.0243 0.806522 +167.0502 3.774451 +168.0581 1.905316 +169.0659 6.677758 +170.0373 0.346081 +171.0453 5.72572 +172.0529 0.776458 +173.0608 3.749814 +176.0117 0.920188 +179.05 0.762434 +180.0582 17.709353 +181.0294 0.414804 +181.066 6.823838 +182.0372 7.448267 +183.0451 13.210905 +184.0532 0.792153 +185.0607 1.512627 +195.0451 5.859933 +196.053 6.776953 +197.0246 0.176516 +197.0609 2.787135 +198.0323 1.661058 +199.0401 3.765493 +200.0479 0.592277 +201.0558 5.268897 +207.0452 0.161761 +208.0531 0.525023 +210.0324 0.217331 +211.0402 2.077667 +212.0479 0.889639 +213.0559 3.188555 +223.0401 6.469254 +224.0479 8.577682 +225.0558 1.985363 +226.0275 0.213278 +227.0354 1.204364 +239.035 3.396673 +240.0429 2.431496 +241.0507 1.902577 +242.0213 0.11216 +267.0301 0.656946 +268.0375 0.784594 +269.0455 13.261128 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +53.0386 0.595554 +58.0288 0.180826 +68.0495 0.791656 +70.0652 4.368126 +78.0338 0.141319 +80.0495 100 +91.0543 0.649322 +92.0496 0.204658 +94.0651 0.211558 +96.0445 0.292178 +98.0601 29.221403 +103.0542 0.102998 +106.0652 0.348034 +117.0574 0.38058 +118.0652 3.260735 +119.073 0.147779 +120.0808 2.228455 +128.0494 0.111655 +132.0808 0.18679 +134.0602 0.117201 +144.0683 0.158229 +146.0601 3.515831 +149.071 0.685297 +159.0917 0.358694 +177.1024 8.12107 + +# SampleName = Pramoxine +# InChI = InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 +# InChIKey = DQKXQSGTHWVTAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030276000018147897 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.2064 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000001000000000110000000010110100000000101111110101110001111001000011000011111101011011111111111000000000000000000000000000 +53.0023 0.259877 +53.0386 0.276586 +54.0338 0.149202 +55.0179 1.131344 +55.0542 0.179656 +56.0495 18.095509 +57.0573 0.535381 +57.0699 0.811072 +58.0651 2.854922 +65.0386 3.483029 +67.0542 4.94552 +68.0494 0.401862 +68.9971 0.398772 +69.0335 0.186966 +69.0698 0.237648 +70.0651 21.443931 +71.0728 0.12317 +72.0807 9.532236 +77.0385 0.452186 +79.0542 0.541683 +81.0335 0.995809 +82.0651 0.526213 +84.0807 0.940151 +85.0523 0.304497 +86.06 8.581887 +88.0757 0.425121 +91.0543 0.183174 +93.0336 0.256777 +95.0491 5.221018 +98.0601 0.229845 +98.0964 0.681137 +100.0756 100 +102.0912 0.361097 +103.0541 0.151116 +105.0333 0.123171 +105.0448 0.271152 +105.0698 0.509734 +107.0491 0.172281 +109.0284 0.830968 +110.0362 0.716295 +111.044 1.731805 +121.0396 2.515021 +123.044 10.328506 +128.107 1.521967 +151.0752 0.23668 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04935200001909834 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.9415 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0036 76.012359 +56.9805 12.380384 +57.9757 9.331212 +60.0006 17.877579 +61.0084 5.916131 +61.9707 12.02509 +62.0037 8.624327 +63.0114 3.071075 +63.9625 10.643026 +64.0067 18.348565 +64.0193 35.100018 +65.0146 100 +65.9986 10.173968 +71.9676 0.571421 +73.0084 2.805701 +74.0037 13.032734 +76.0194 0.937572 +77.0035 1.27114 +77.9655 6.661381 +80.9804 2.323808 +81.9759 2.010709 +86.0037 35.218462 +87.0114 32.203559 +88.0067 10.945066 +88.0193 40.809496 +89.0145 20.691689 +101.9656 4.44733 +105.9758 1.373693 +107.9909 0.637029 +108.9865 0.676523 +112.0069 6.395069 +113.0146 27.671623 +114.0222 4.985801 +115.0303 45.29055 +178.9923 7.399491 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04658400007429009 +# MSLevel = MS2 +# IonizedPrecursorMass = 910.492 +# NumPeaks = 337 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +67.0541 0.144833 +69.0334 0.762827 +69.0697 0.33292 +70.065 0.626063 +74.0236 0.546745 +79.0541 1.117012 +81.0696 0.201196 +82.065 1.292406 +84.0443 5.084447 +86.0963 67.152468 +89.0708 2.080794 +91.0541 9.357207 +93.0698 3.006312 +95.049 0.796524 +95.0854 2.290978 +96.0807 0.280112 +98.06 0.165064 +99.0801 0.232073 +99.0916 0.758726 +102.0549 2.460127 +103.0541 5.345326 +104.0578 0.150849 +105.0698 7.583605 +107.0854 48.225945 +108.0807 0.247665 +109.0647 0.500779 +109.101 0.188295 +110.06 0.979989 +110.0965 0.191011 +112.0389 0.190865 +112.0755 0.272447 +112.112 0.127598 +115.054 0.791875 +115.0865 0.278838 +117.0698 2.552437 +119.0853 1.636885 +120.0807 0.213351 +121.0647 0.594686 +121.1011 0.930462 +122.0601 0.13998 +122.0964 0.932477 +123.0805 0.97422 +123.0917 0.211712 +124.0756 2.503245 +124.112 13.1467 +125.1153 0.510512 +126.0548 0.680513 +127.0864 30.17477 +128.0704 1.037918 +128.0898 1.219901 +129.0696 1.06289 +130.0498 3.198263 +131.0855 5.189145 +131.1178 1.157414 +132.0808 0.189896 +133.0644 0.510859 +133.1011 2.046585 +134.096 0.189898 +135.0803 96.807423 +135.1166 42.272676 +136.0754 0.260131 +136.0836 4.270313 +136.12 2.179246 +138.0547 13.93292 +139.058 0.240375 +139.0866 0.14168 +140.0704 1.043962 +141.0697 0.198041 +141.1019 0.169112 +143.0856 5.056689 +144.0886 0.185853 +145.1011 2.787854 +146.0963 0.776936 +147.0804 0.442698 +147.1167 0.856254 +149.0707 0.795903 +149.0959 0.279387 +150.0914 0.22222 +150.1278 0.912955 +152.0704 1.652897 +152.1068 0.234518 +153.0651 0.131495 +153.1021 0.283218 +154.1224 0.128857 +155.0813 53.508971 +156.0653 0.937188 +156.0784 0.205772 +156.0843 1.674644 +157.1011 1.354228 +157.1334 9.788511 +158.1367 0.199288 +159.0802 0.523119 +159.1166 1.740063 +160.1118 0.268173 +161.0961 6.565562 +162.0991 0.452736 +162.1275 2.322547 +163.1115 82.093176 +164.1148 4.894339 +165.0909 0.864261 +167.0811 6.180628 +168.0652 1.084801 +169.1008 1.458869 +170.0808 0.701808 +171.0804 1.660982 +171.1164 2.038305 +171.1489 0.564573 +172.1078 1.952278 +173.0916 37.168569 +174.0955 0.999218 +174.1037 0.489383 +175.1114 1.723528 +176.0704 0.170799 +176.1069 0.138206 +178.1226 1.173855 +178.1349 0.186491 +179.0852 0.141866 +180.138 1.902852 +181.1006 0.748653 +181.1219 0.22825 +181.1333 0.514267 +182.0811 0.877244 +183.076 1.067077 +183.1166 0.497777 +183.149 0.818135 +185.0919 1.952708 +185.128 8.699369 +186.0758 0.59531 +186.0908 0.128829 +187.1115 2.707671 +188.1067 0.793315 +188.1428 0.675768 +189.1276 0.456306 +190.1224 2.688719 +190.1587 0.220102 +191.1067 0.492036 +193.0972 0.61469 +193.1218 0.229403 +194.1647 0.268728 +195.076 15.575835 +195.1166 2.549408 +196.0601 2.033446 +196.0794 0.783676 +196.1195 0.223963 +197.1278 1.830112 +197.1643 0.237792 +198.0756 0.882987 +198.1489 0.166078 +200.1025 4.27868 +201.0865 34.807634 +202.0903 1.311781 +203.1063 0.453363 +204.1379 1.209048 +206.1536 0.208274 +207.1173 0.813548 +209.096 0.352463 +209.1314 4.647407 +210.0756 0.22644 +210.1233 0.446069 +211.0706 0.5629 +211.1437 1.158779 +213.0867 100 +214.0708 0.784129 +214.0903 4.728766 +215.1054 0.624084 +216.1377 0.284254 +218.1132 33.343546 +218.1536 11.026277 +219.0971 0.65735 +219.1572 0.907735 +220.1078 0.523873 +221.0915 0.840055 +222.1601 0.480193 +223.1072 2.744969 +223.1438 0.220826 +225.1245 1.119102 +226.1586 8.304522 +227.1025 0.175817 +227.1619 0.680268 +228.138 1.451662 +232.0966 0.625996 +232.1336 0.179915 +234.1486 0.527458 +235.1073 0.832225 +235.1477 0.660145 +236.1639 0.150783 +237.1231 9.842042 +237.1634 18.942994 +238.1178 0.667574 +238.1668 2.0948 +239.0659 7.547255 +239.102 0.685558 +240.0693 0.267569 +240.1704 1.084144 +241.1181 0.18551 +241.1585 0.250098 +243.1336 8.659299 +244.134 0.734785 +246.1485 21.257124 +247.1071 0.241423 +247.149 2.946977 +248.1026 0.327091 +248.1635 0.406219 +250.1433 0.251805 +250.1545 2.630329 +251.1021 2.313695 +251.1387 1.196039 +251.1749 1.479057 +253.1182 0.153184 +254.1899 0.522858 +256.1295 0.244923 +257.1279 0.611413 +258.1849 16.390916 +259.1446 0.121749 +259.1799 1.403446 +259.1899 0.932277 +262.1428 0.653682 +263.1424 0.455916 +263.1757 0.159967 +263.2111 0.204358 +264.159 2.897144 +264.1724 0.287848 +265.1583 13.678596 +266.1132 1.932408 +266.1615 1.53348 +267.0964 0.230888 +268.1651 27.065079 +269.1129 4.225068 +269.1487 0.270656 +269.1689 1.960106 +272.1236 1.967639 +272.1639 0.172039 +274.1433 2.770693 +279.1329 0.627707 +282.1848 7.160612 +284.124 3.414085 +285.193 0.599616 +286.1757 3.881021 +287.1756 1.320121 +288.1585 0.17515 +290.1383 0.965448 +291.1716 0.162916 +292.154 7.198126 +293.1128 4.896117 +293.1576 0.607618 +294.1443 0.947396 +296.1605 0.851251 +297.1842 2.395871 +301.1908 0.609511 +302.1495 0.156126 +303.1333 0.800746 +310.1031 1.816782 +312.1187 0.250556 +313.1867 4.549269 +314.1708 9.12759 +314.2098 1.529439 +316.154 0.445348 +317.1863 0.500417 +319.2012 2.456207 +320.16 1.628672 +320.2006 2.626278 +322.1397 1.20526 +324.1921 0.809032 +325.2234 0.149611 +329.1855 7.77701 +330.1288 0.271754 +331.1975 7.692131 +332.1825 0.141899 +332.201 0.644667 +340.1499 1.242395 +342.1666 0.234331 +345.1812 0.705593 +347.1962 16.001113 +348.1968 3.611686 +351.2025 3.557984 +352.1864 0.677052 +352.2265 0.461182 +357.1808 1.865012 +357.2129 1.537671 +364.1495 0.824011 +366.166 0.284886 +366.2063 0.541519 +369.2134 0.248713 +375.1912 56.611184 +376.1943 5.640175 +379.1975 0.936718 +380.182 0.229496 +380.2192 2.45817 +384.2271 3.693955 +385.2084 2.838301 +394.2014 0.498877 +397.208 18.347425 +398.2115 1.629551 +400.2232 2.013711 +402.2342 1.934018 +407.229 0.18216 +418.2333 0.529698 +428.2178 2.21648 +431.2325 0.833219 +433.2464 0.469911 +437.2029 0.465197 +440.2493 0.715399 +446.2283 9.140816 +447.2304 1.640842 +449.2438 1.12872 +450.2356 0.597892 +462.2337 0.571877 +463.226 0.160469 +463.257 1.409823 +467.2619 1.18697 +468.2446 3.814146 +469.2475 0.620495 +475.2898 0.200322 +477.2387 2.866681 +478.2421 0.178301 +480.2469 0.279442 +481.2711 0.236632 +486.2738 0.1754 +491.2538 0.325467 +493.3023 0.456728 +508.2407 1.459336 +509.2647 2.259863 +513.3073 1.033939 +518.3014 1.387967 +519.3048 0.259428 +534.2553 0.163825 +551.2812 0.449274 +559.3127 0.618135 +562.2901 0.199962 +579.2773 0.180062 +626.3573 0.194645 +647.3779 0.242433 +671.3463 0.209336 +714.4184 0.725622 +741.3807 0.687537 +758.4079 0.711532 +776.4172 0.197726 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04935200001909834 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.9415 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0036 0.271106 +57.9757 0.337657 +61.9706 0.19023 +63.0115 0.627253 +63.9624 0.145271 +64.0067 0.588365 +64.0193 0.317734 +65.0145 0.738885 +65.9986 1.406222 +74.0037 0.152343 +75.0114 0.123235 +77.9655 1.280113 +81.9757 0.31498 +82.9835 0.159041 +87.0114 1.234912 +88.0193 0.5047 +89.0144 0.245424 +89.9985 0.64176 +90.0224 0.763286 +91.0063 0.449091 +91.0303 0.144204 +106.0173 0.129924 +108.9866 0.126737 +113.0146 6.993158 +114.0224 7.419704 +115.0302 7.779481 +117.0096 0.159685 +118.0174 1.519391 +119.0013 0.882185 +119.025 1.080968 +120.0092 0.454966 +121.9945 0.377798 +122.9882 1.858626 +125.9989 0.184646 +126.9831 0.795003 +129.0334 0.637671 +130.0172 1.944312 +134.0121 0.18063 +138.9831 1.166721 +142.9778 0.137166 +146.036 0.242029 +147.02 0.211491 +148.9912 4.573266 +149.9991 1.215425 +151.0069 4.808289 +152.9864 0.226457 +154.9782 0.672447 +162.9499 0.236661 +165.994 0.246111 +177.9843 4.064523 +178.9922 100 +181.9791 0.769855 +182.987 1.710495 +192.995 0.500905 +201.9612 0.151347 +210.9818 0.27119 +213.9611 30.599664 +214.9689 4.243191 +216.948 0.88925 +229.956 1.036712 + +# SampleName = Pheniramine-N-oxide +# InChI = InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 +# InChIKey = OBBDJQMNZLQVAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.1648 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001011000010010000000000110000001100010101000000001100110110110110000001000011000101101111001011010111111000000000000000000000000000 +91.0542 2.347634 +110.0601 0.166686 +117.0571 0.350046 +118.0651 2.065491 +119.0729 0.344926 +167.073 10.723189 +168.0808 22.737724 +180.0807 0.211073 +181.0887 0.336256 +194.0966 0.706438 +195.1045 0.444572 +196.1121 100 + +# SampleName = Microcystin-RR +# InChI = InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35+,36+,37-,39+/m0/s1 +# InChIKey = JIGDOBKZMULDHS-MANBMOCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038839999888296006 +# MSLevel = MS2 +# IonizedPrecursorMass = 1036.5585 +# NumPeaks = 170 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001110011000111111111011111111111111111111000000000000000000000000000 +72.0092 1.664546 +72.0455 7.781559 +73.0295 3.562963 +74.0247 10.142467 +80.0505 0.429616 +81.0221 0.427679 +81.0459 1.569858 +82.0173 0.686572 +82.0298 7.316185 +83.0614 3.096664 +84.0455 12.452987 +85.0408 2.980396 +86.0248 0.579512 +86.0613 0.549154 +87.0564 14.454719 +88.0405 2.365899 +92.0507 0.648081 +93.0459 0.432219 +94.03 0.905016 +94.0663 0.74944 +95.0251 1.234823 +96.0329 0.703763 +96.0455 4.632097 +97.0408 3.567202 +97.0773 0.306097 +98.0247 3.032269 +98.0611 2.945756 +99.0564 27.486336 +100.0041 0.669123 +100.0404 2.063912 +101.0721 1.515855 +102.0561 1.594708 +106.0662 0.294113 +107.0616 0.446785 +108.0219 0.328107 +108.0329 3.477591 +108.0455 1.965802 +108.0566 0.517247 +108.0818 0.897809 +109.017 1.490832 +109.0408 5.401976 +109.0772 3.03442 +110.0248 48.147873 +110.0723 4.379681 +111.0201 4.605806 +111.0564 5.078882 +112.0404 15.418106 +112.0768 1.736751 +112.0881 1.662631 +113.0357 12.946137 +113.0721 11.771449 +115.0879 0.41249 +118.0667 0.277202 +120.0457 0.387425 +121.0408 0.912955 +121.0533 0.582568 +122.0249 0.555975 +122.0487 1.626873 +122.0612 3.078462 +122.0977 4.125694 +123.0327 2.052315 +123.044 0.681903 +123.0565 7.515373 +124.0404 20.184996 +124.0767 1.220903 +125.0356 3.874288 +125.0595 1.608004 +125.0721 6.74259 +126.056 1.459635 +127.0514 9.716703 +127.0878 3.057033 +128.0354 100 +129.0669 0.556706 +130.0985 34.402037 +131.0826 6.476769 +131.0867 3.21532 +135.0327 0.591948 +135.0564 4.039052 +136.0405 1.602238 +136.0516 2.165958 +136.0642 1.363204 +136.0767 1.544857 +137.072 25.004556 +138.0434 5.705965 +138.0559 5.378912 +138.0673 1.412969 +139.0513 2.669458 +139.0752 0.408294 +139.0876 3.170999 +140.0716 1.576076 +140.083 23.857601 +141.0671 1.979013 +141.1033 1.979314 +147.0454 1.223226 +148.088 0.3814 +149.0719 8.120058 +150.0559 11.400075 +151.051 0.58771 +151.0874 2.42412 +152.036 0.31281 +152.0716 1.347778 +152.0829 5.190804 +153.0669 18.457346 +153.1034 2.252041 +154.0621 0.453369 +154.0986 8.099425 +155.0828 1.336052 +155.0938 2.020602 +156.0778 13.149778 +156.1142 7.968484 +158.1298 2.067376 +161.0719 0.379034 +163.0876 5.193537 +164.0592 0.33667 +164.0717 2.067698 +164.0828 0.632849 +165.0671 2.208924 +165.0778 0.657484 +165.1033 0.577382 +166.0985 73.265556 +167.0825 7.816909 +168.1141 7.279954 +169.0983 0.74505 +170.0934 9.535889 +170.1299 2.05423 +171.1178 2.017805 +172.1092 1.204207 +172.1206 1.586166 +177.0668 0.579814 +177.1033 0.578135 +178.0984 1.683544 +180.078 1.581992 +180.1142 6.45179 +181.0983 8.525706 +181.1095 18.162308 +182.0935 4.178578 +182.1049 0.321158 +183.125 40.022888 +184.1091 12.082602 +186.1247 1.255133 +191.0938 1.942867 +193.0732 0.657139 +193.1095 0.385316 +194.1297 0.414189 +195.125 1.803406 +196.1089 1.288955 +197.141 0.642143 +198.1247 1.899579 +198.1353 0.702042 +199.12 4.007941 +201.1357 20.169979 +206.0933 1.894393 +206.1296 0.553242 +207.0772 0.579104 +208.0967 0.747288 +208.1203 6.072025 +209.1046 3.390841 +210.0884 0.41576 +213.1356 1.173698 +223.12 1.566329 +223.1307 0.645607 +223.1567 0.483275 +225.1471 0.593949 +226.1303 0.388393 +227.1153 0.700901 +239.1512 1.257199 +241.1415 0.331485 +241.1673 0.498959 +266.1623 7.891179 +284.1728 0.377054 + +# SampleName = Betamethasone 21 +# InChI = InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 +# InChIKey = AKUJBENLRBOFTD-QZIXMDIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.009067999940270965 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.2032 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010000000000000001000001000100000000001011100001001010011011100100110100001001111011010101111010111011011110101100111000000000000000000000000000 +59.0138 100 +119.0502 0.288405 +121.0658 0.359204 +131.05 0.467414 +133.0658 0.612739 + +# SampleName = Chlorthiazide +# InChI = InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) +# InChIKey = JBMKAUGHUNFTOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04935200001909834 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.9415 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100100101000101011011001001100000100110011101110000100001011110100100110011110010111110101100001011011111000000000000000000000000000 +50.0036 1.371286 +56.9804 1.136419 +57.9757 0.859868 +60.0005 0.306338 +61.9707 0.265602 +63.0115 0.534551 +63.9625 0.412611 +64.0067 0.628788 +64.0193 4.230881 +65.0146 5.315752 +65.9985 1.473712 +74.0037 0.382077 +76.0193 0.369262 +77.9656 1.482057 +80.9804 0.295762 +81.9758 0.397116 +86.0037 1.452309 +87.0114 6.257332 +88.0193 7.530291 +89.0145 1.091958 +89.9985 0.301815 +91.0062 0.21889 +101.9655 0.802826 +105.9757 0.188057 +107.9913 0.208655 +108.9867 0.926235 +113.0146 17.629658 +114.0224 4.313342 +115.0303 28.763811 +119.0252 0.338121 +120.009 0.11045 +122.9882 0.842406 +129.0333 0.26916 +130.0173 0.502199 +138.9833 0.342525 +148.9912 2.507612 +151.0069 0.767725 +177.9843 1.873005 +178.9922 100 +213.9609 0.694113 + +# SampleName = 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester +# InChI = InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3 +# InChIKey = MWKVXOJATACCCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1281 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000001000010001000010000001000010000010000111100001000000101101000011101111010001000011000001110001011111101111111000000000000000000000000000 +70.0651 0.858561 +95.0491 0.102464 +103.0542 0.642565 +104.0494 0.554136 +105.0335 24.974298 +128.0494 0.2766 +146.0599 0.191697 +165.0698 0.893873 +166.078 0.380421 +167.0857 0.106132 +176.0618 0.298605 +177.0697 0.591116 +178.0775 0.565018 +179.0853 1.334817 +181.1013 0.198047 +183.0804 12.547995 +191.0854 7.340376 +194.0964 0.758643 +202.0776 0.256651 +203.0729 0.951322 +204.0808 33.632947 +205.0887 0.592384 +206.0965 7.343861 +207.0804 7.893707 +219.104 0.351921 +222.0913 4.164719 +232.0756 100 +233.0834 1.134452 +234.1276 0.627114 +235.0753 2.311683 +235.1115 4.099692 +250.0862 6.063278 +263.1066 24.209838 +268.0966 0.230011 +278.1177 0.312993 +296.128 0.193529 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024279999593090906 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.0381 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +184.9999 0.281994 +230.0573 1.897757 +233.0362 0.623456 +241.0857 8.655414 +242.0572 0.579695 +242.0933 0.92801 +243.065 1.841245 +245.0444 1.578862 +245.0784 0.111882 +246.0343 2.648754 +259.0602 1.081931 +260.0234 0.603189 +261.0312 49.44873 +262.0389 100 +277.0261 2.546435 +289.016 0.107195 +290.0241 2.067504 +305.0475 53.202132 +306.055 0.267357 +341.0242 20.680659 + +# SampleName = Microcystin-RR +# InChI = InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35+,36+,37-,39+/m0/s1 +# InChIKey = JIGDOBKZMULDHS-MANBMOCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038839999888296006 +# MSLevel = MS2 +# IonizedPrecursorMass = 1036.5585 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000001111110101100001111010101110010101011100011111111001110011000111111111011111111111111111111000000000000000000000000000 +72.0092 6.11144 +72.0455 20.244175 +73.0296 6.270466 +74.0248 18.387293 +80.0506 2.606098 +81.0459 6.785795 +82.0173 8.523944 +82.0299 29.549652 +83.0252 5.720059 +83.0614 19.008777 +84.0455 46.9835 +85.0408 5.14879 +85.0773 2.03401 +86.0248 1.918345 +86.0611 1.283976 +87.0564 41.36939 +88.0404 2.888767 +92.0507 1.22507 +93.0459 2.557316 +94.03 6.751638 +95.0252 14.518184 +95.0614 1.789078 +96.033 3.019875 +96.0455 10.278251 +97.0407 11.539933 +98.0123 2.305225 +98.025 3.070293 +98.0612 1.637721 +99.0564 22.150657 +101.072 1.936753 +102.0559 2.008546 +106.0661 1.695196 +107.0617 2.046998 +108.0214 5.78142 +108.0329 24.175361 +108.0455 7.76041 +109.017 6.04384 +109.0408 34.256133 +109.0771 2.501785 +110.0248 100 +110.0486 8.190141 +111.0202 12.422609 +111.0565 8.85335 +112.0405 23.362227 +112.0768 1.626676 +112.0882 2.978047 +113.0357 23.623625 +113.0721 30.46577 +120.0456 1.35628 +121.0408 6.606008 +121.0533 1.526863 +122.0245 2.222184 +122.0486 7.480809 +122.0975 2.476729 +123.0201 5.774466 +123.0328 8.657813 +123.0439 6.993706 +123.0565 8.500116 +124.0404 26.838013 +124.0517 2.559055 +124.0768 2.120938 +125.0357 5.838179 +125.0594 23.193076 +125.0719 1.937367 +127.0513 12.764082 +127.0878 3.129404 +128.0354 44.705171 +130.0986 38.001906 +131.0827 6.758592 +133.0408 1.503648 +135.0326 9.732855 +135.0566 8.111599 +136.0407 2.256239 +136.0641 3.680322 +137.0721 21.316865 +138.0434 12.103737 +138.056 2.737819 +139.0752 1.539135 +139.0876 6.360974 +140.083 27.711588 +141.0675 1.315781 +141.1034 2.304816 +148.0881 1.2535 +149.0718 6.917619 +150.0558 10.412529 +151.051 1.747046 +152.0829 1.844917 +153.0672 1.80585 +154.0986 6.723412 +156.0779 5.752274 +156.1143 5.323771 +158.1299 2.535124 +163.0875 1.860564 +165.0786 1.541692 +166.0985 54.993342 +167.0828 2.030942 +168.1141 1.969172 +170.1299 1.804521 +180.1139 2.149369 +181.098 3.758864 +181.1096 7.007206 +182.0939 1.450673 +183.125 31.047164 +184.1091 1.974388 +201.1361 1.740399 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013820000049236114 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.034 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +61.9704 0.151549 +63.9623 1.06958 +65.0144 1.952512 +65.9985 1.265564 +77.9655 100 +78.9733 1.898395 +79.9811 1.20012 +90.0098 0.232067 +97.0407 0.231347 +107.0126 1.067325 +108.0126 0.176081 +109.0077 33.931689 +122.036 2.640304 +124.0516 0.510614 +134.987 3.26135 +139.0385 2.057635 +154.0622 22.211559 +164.0336 0.131504 +179.0574 1.61948 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04414799997221053 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1218 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +72.0441 4.747548 +167.0005 3.206821 +256.0482 3.280422 +295.132 0.823515 +339.1217 100 + +# SampleName = Tetraglyme +# InChI = InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +# InChIKey = ZUHZGEOKBKGPSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.154 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001010000011010001010101100010000000000000000000000000000 +59.0491 100 +73.0647 0.273297 +89.0597 3.269983 +103.0753 82.707395 +133.0859 0.853466 +147.1016 2.846337 + +# SampleName = Dimefuron +# InChI = InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) +# InChIKey = DHWRNDJOGMTCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04414799997221053 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1218 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010000000000000100000000000000100001000010001000000011011010010111000011111100000100110010100001011111101100000111010101111010111000101111111111000000000000000000000000000 +72.0444 100 +139.9898 0.323277 +167.0006 73.675089 +176.0819 0.364849 +177.0897 0.192377 +194.0114 0.245133 +210.9906 0.800807 +212.0584 3.049209 +222.0795 0.25083 +256.0482 13.689245 +294.0638 0.871343 +295.1319 5.475503 +339.1218 32.910581 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006347999999434251 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0686 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +56.9804 0.424338 +57.9757 2.907193 +61.9706 8.644453 +64.0191 0.175174 +74.0036 0.245749 +89.0271 0.326854 +92.0141 0.242805 +101.0144 0.409647 +104.0381 2.347603 +106.0172 5.993388 +107.9912 0.66614 +115.0302 41.112553 +116.038 78.873431 +117.0459 3.401262 +119.025 1.181789 +120.9992 4.612451 +131.0251 0.426458 +132.0329 100 +135.0022 6.556927 +136.01 0.335976 +147.0198 0.939902 +148.0102 1.294542 +149.0179 1.503607 +162.9972 13.954368 +164.005 93.34983 + +# SampleName = Levofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 +# InChIKey = GSDSWSVVBLHKDQ-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999913510546 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +58.0651 0.724881 +70.065 0.463527 +72.0808 0.188259 +84.0807 0.547004 +99.0917 0.121546 +221.0719 0.185355 +233.0718 0.425624 +233.084 0.114309 +241.0968 0.170232 +247.0877 0.600625 +259.0877 0.1226 +261.1031 25.255592 +270.1235 0.393154 +273.1027 0.205273 +298.1549 0.758454 +316.1458 3.635566 +318.1609 100 +344.1399 0.304497 +362.1508 29.962394 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03958400009196339 +# MSLevel = MS2 +# IonizedPrecursorMass = 550.3862 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +84.0455 10.042127 +86.0612 100 +93.0347 2.329122 +94.0299 0.604561 +107.0504 0.629776 +114.0925 4.471901 +115.0878 32.888705 +121.0296 62.980466 +122.0375 13.626097 +124.0769 3.51143 +126.0922 0.499098 +128.1084 0.787947 +135.0454 4.463803 +138.0925 1.005711 +140.0717 1.746236 +141.0669 0.608731 +147.0452 0.457397 +148.0531 3.767161 +152.1079 1.036841 +154.0268 0.949658 +161.0603 0.743822 +162.0689 0.506468 +168.139 0.651887 +176.0842 0.675161 +177.092 19.935102 +178.0869 0.942627 +181.1348 1.059146 +194.0949 15.269875 +195.1504 12.710915 +206.0826 0.600682 +207.1504 1.763304 +223.1453 0.683017 +226.0846 6.730714 +243.1389 2.306429 +249.1372 0.754635 +260.1651 6.311963 +271.2071 2.581896 +286.1445 2.944884 +286.1935 2.522739 +299.202 0.881094 +303.2204 1.88986 +304.1553 6.259789 +329.1996 0.561212 +332.2232 0.593069 +344.2231 0.872027 +347.2105 3.091612 +362.2352 0.691502 +402.24 0.925268 + +# SampleName = Flucytosine (5-FC) +# InChI = InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) +# InChIKey = XRECTZIEBJDKEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03603199999702156 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0266 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110001101000000010000000000000000000001111010000001000000000111000000110010000001011110001100010110010100110000101100001110010111000000000000000000000000000 +58.0098 31.676059 +58.9938 3.228263 +60.0255 0.44365 +64.0067 2.715385 +65.0145 12.268018 +85.0207 100 +128.0266 1.988224 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01948000004858841 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.0405 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +50.0152 0.190558 +65.0385 0.348924 +75.0228 1.25943 +77.0384 0.323849 +79.0178 0.122632 +86.9996 1.144364 +92.0494 0.399813 +93.0334 1.298426 +93.0573 0.373179 +94.0413 0.889177 +95.0491 3.782298 +105.0447 0.880529 +110.0599 0.330223 +110.9994 1.061024 +111.044 2.887975 +113.0152 5.697669 +120.0443 0.19776 +121.0395 0.813996 +129.0101 6.574731 +130.04 0.349236 +138.0105 1.534958 +138.9948 100 +139.0042 6.399451 +156.021 9.970228 +176.0314 0.425081 +178.0474 0.724384 + +# SampleName = Furalaxyl +# InChI = InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 +# InChIKey = CIEXPHRYOLIQQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010100000011011000000000000010100001000011011000000101110011001010111010101111111111000000000000000000000000000 +83.0127 0.253301 +95.0128 100 +146.0966 0.252155 +148.0758 0.11932 +242.1176 1.179909 + +# SampleName = Microcystin-LA +# InChI = InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 +# InChIKey = DIAQQISRBBDJIM-HBJRNBMKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04658400007429009 +# MSLevel = MS2 +# IonizedPrecursorMass = 910.492 +# NumPeaks = 289 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000001000000011101110000100001111010101010000001011100111111111001110011000110111111011111010111111111111000000000000000000000000000 +65.0385 0.830351 +67.0542 0.806403 +68.0495 0.21848 +69.0334 3.130246 +69.0698 1.000161 +70.0651 0.949365 +74.0234 0.299783 +79.0542 6.389334 +80.0494 0.610334 +81.0699 0.919059 +82.0287 0.529545 +82.065 4.849717 +83.0491 0.219226 +84.0443 15.53185 +84.0806 1.23459 +85.0283 0.146915 +85.0649 0.211214 +86.0964 66.470625 +88.0393 0.131494 +89.0709 2.65687 +90.0549 0.182799 +91.0541 22.131163 +93.0698 13.668846 +94.065 1.086516 +94.0732 0.520186 +95.0491 3.188187 +95.0855 3.133963 +96.0807 1.304679 +97.0761 0.151357 +98.0601 0.120546 +99.0916 3.907003 +100.0757 0.516125 +101.0709 0.525015 +102.0549 3.093802 +103.0542 20.918027 +104.0575 0.572918 +105.0698 24.92807 +106.0732 0.745882 +107.0855 100 +108.0807 0.722421 +109.0647 2.061128 +109.1011 0.361537 +110.06 4.819377 +110.0962 0.261395 +112.0392 0.70178 +112.0756 1.086762 +112.1121 1.249189 +113.0235 0.97163 +113.071 0.432685 +114.0549 0.217989 +115.0542 2.643839 +116.0618 0.218671 +117.0698 10.450792 +119.0603 0.427011 +119.0855 3.518857 +120.0568 0.544064 +120.0806 0.633799 +120.0932 0.173831 +121.0646 1.164855 +121.0758 0.785596 +121.1011 2.227619 +122.0598 0.797921 +122.0964 1.990383 +123.0804 0.688092 +123.0917 0.735612 +124.0757 4.309642 +124.112 8.103042 +125.0709 0.895843 +125.1073 0.14114 +125.1153 0.139714 +126.0549 0.450166 +126.1271 0.112177 +127.0865 80.926325 +128.0623 0.863381 +128.0705 3.905305 +128.0899 2.558153 +129.0655 0.166159 +129.0696 2.450178 +130.0498 4.340987 +130.0651 0.595312 +130.0774 0.260566 +131.0854 7.714659 +131.1178 0.875263 +132.0809 0.786044 +132.0889 0.105696 +133.0648 0.527559 +133.1011 4.272351 +134.0964 0.23736 +134.1046 0.181719 +135.0804 90.23714 +135.1166 75.258342 +136.0758 1.086273 +136.0836 4.385268 +137.0708 0.30675 +137.0958 0.468368 +138.0547 18.110903 +139.0582 0.484448 +139.0863 0.755851 +140.0704 1.897563 +141.0651 0.279997 +141.0699 0.442822 +141.1019 1.078217 +142.0774 0.149592 +143.0855 5.228137 +145.1011 6.538727 +146.0964 3.219622 +146.1091 1.453257 +147.0802 0.666378 +147.0997 0.110898 +147.1168 0.731433 +148.0754 0.231266 +148.1117 0.128695 +149.0708 3.302619 +149.0959 0.18875 +150.0548 0.479693 +150.0912 0.547431 +150.1277 1.11241 +151.0864 1.108016 +152.0704 2.103948 +152.1069 0.771011 +153.1023 0.841181 +154.1225 0.145333 +155.0813 48.478275 +156.0653 3.442451 +156.0788 0.1908 +156.0844 1.728509 +157.1011 0.778604 +157.1334 7.966264 +158.0965 0.214223 +158.1369 0.226744 +159.0802 0.694171 +159.1167 2.831183 +160.1119 0.83837 +160.119 0.191301 +161.096 4.429616 +161.132 0.966811 +162.0911 0.425417 +162.0987 0.324411 +162.1276 3.077199 +163.1116 41.243795 +164.1148 2.635607 +165.1019 0.196378 +167.0812 21.219643 +168.0655 1.852937 +168.0846 0.747552 +169.1008 0.778464 +169.1335 0.221604 +170.0809 0.734896 +171.0801 1.441871 +171.1165 2.093174 +171.1491 0.19349 +172.1127 0.182299 +173.0917 30.583076 +174.0954 0.886197 +174.1036 0.950123 +175.1119 0.267655 +176.0703 0.563775 +176.1068 0.481214 +177.1015 0.19909 +178.0861 0.470783 +178.1224 0.733188 +178.135 0.62282 +179.0858 0.289263 +180.0932 0.396125 +180.1381 0.996844 +181.1016 2.33781 +181.1334 2.344906 +182.0812 0.914278 +183.0762 0.937728 +183.1168 0.822595 +183.1491 1.647205 +185.0923 0.562509 +185.1279 1.097362 +186.0761 0.21556 +186.0913 0.593176 +187.1116 1.316011 +188.107 1.426605 +188.1432 1.68455 +189.1273 0.498561 +190.1226 1.562424 +190.159 1.256862 +191.1071 0.206597 +192.0928 0.131554 +192.1134 0.133404 +193.0972 0.871577 +194.1087 0.449848 +194.165 0.806147 +195.0761 15.099372 +195.1165 3.397026 +196.0601 3.518804 +196.0794 0.731571 +196.1197 0.223893 +197.0631 0.131801 +197.1279 1.117789 +198.0753 0.137377 +198.1119 0.123528 +200.102 0.888599 +200.1432 0.306663 +201.0866 13.638492 +202.0901 0.225181 +202.1583 0.210955 +204.1378 0.353198 +206.1082 0.116037 +206.1537 0.192857 +207.1165 0.615569 +208.1244 0.213404 +209.1311 3.671721 +210.1234 0.191618 +210.1345 0.122217 +211.071 0.748318 +211.1079 0.181519 +212.1029 0.515861 +213.0867 62.781514 +214.0711 0.822559 +214.0906 2.54184 +215.1063 0.473741 +215.1391 0.180923 +216.1382 0.266643 +218.1131 2.372878 +218.1537 6.95112 +219.1575 0.514463 +220.1074 0.960439 +221.0921 0.9676 +222.1597 0.879416 +223.1076 1.268955 +225.1233 0.58338 +226.1587 7.441529 +227.162 0.724983 +228.1384 0.799657 +232.0963 0.645417 +232.1236 0.40187 +234.1486 0.503557 +235.1077 0.30684 +236.164 0.191355 +237.1233 1.312369 +237.1635 6.123656 +238.1177 0.219661 +238.1668 0.198745 +239.0659 6.065697 +239.1023 1.020967 +240.0688 0.212577 +240.1706 0.125469 +241.118 0.200295 +243.1338 5.084472 +244.1346 0.202443 +246.1485 5.034057 +247.1068 0.180977 +247.1474 0.835781 +248.1029 0.198335 +250.1548 0.761205 +251.1017 0.45315 +251.1384 1.054879 +251.1748 0.210568 +254.1893 0.483734 +256.1297 0.141907 +257.1282 0.438645 +258.185 1.521611 +259.1796 1.224687 +262.1433 0.191483 +263.2119 0.154766 +264.1581 0.191011 +264.1715 0.213949 +265.1584 1.603736 +266.1133 0.904021 +266.1622 0.209067 +267.0968 0.184756 +268.1652 1.414982 +269.1132 1.192103 +269.1489 0.165279 +279.1333 0.163745 +282.1851 1.125069 +284.1236 0.248015 +285.196 0.156259 +293.1127 0.858936 +294.1444 0.154041 +296.1604 0.136971 +297.1442 0.190556 +302.1498 0.194591 +306.1848 0.141416 +313.1884 0.186022 +319.2012 1.229334 +320.16 0.457352 +320.2005 0.662563 +329.1859 0.944009 +347.1964 1.476918 +375.1918 1.72773 +376.1947 0.239177 +384.2271 0.964429 +400.2228 0.181848 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04097600003660773 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.0895 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +129.0102 2.563152 +138.9946 100 +139.0059 6.867188 +174.0911 2.811528 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 100 +158.9762 32.691476 +172.9919 11.38844 +215.0389 0.857869 +284.0716 10.666374 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03958400009196339 +# MSLevel = MS2 +# IonizedPrecursorMass = 550.3862 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +57.0346 20.899109 +84.0455 8.855796 +86.0612 100 +109.0296 0.481573 +114.0924 3.939055 +115.0878 59.439672 +121.0296 16.436723 +122.0375 4.264087 +124.0767 2.237782 +126.0926 0.623609 +128.1083 0.634463 +135.0454 1.4652 +137.0608 1.168084 +140.0719 1.472503 +141.0671 2.77907 +148.053 0.383752 +152.108 1.246222 +168.1394 0.356201 +177.092 9.642651 +178.0873 0.299108 +181.1349 2.25003 +193.1346 0.626596 +194.0948 21.915166 +195.1504 22.567255 +207.1505 3.936632 +213.161 1.280776 +223.1455 0.649035 +226.0847 7.437199 +249.1369 0.426704 +260.1656 2.506451 +271.2071 0.562997 +286.1452 1.591933 +286.1945 1.312742 +299.2012 1.352475 +301.2174 1.971735 +303.2209 1.618057 +304.1558 4.191957 +318.2442 1.176515 +329.2002 1.146508 +332.2238 1.905646 +344.2233 3.947885 +347.2104 4.687771 +348.2179 0.549023 +362.2339 5.078759 +402.2396 0.594332 +416.2822 1.850014 +442.3081 1.275698 +514.3633 0.481042 + +# SampleName = Furalaxyl +# InChI = InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 +# InChIKey = CIEXPHRYOLIQQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010100000011011000000000000010100001000011011000000101110011001010111010101111111111000000000000000000000000000 +53.0023 0.137953 +67.0179 0.167798 +83.0128 1.536298 +95.0128 100 +105.0698 0.227136 +120.0809 0.156173 +148.0758 0.213893 + +# SampleName = Emtricitabine +# InChI = InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 +# InChIKey = XQSPYNMVSIKCOC-NTSWFWBYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014399999997749546 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.0354 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000001110001001000000010001000010000000001001111011110101110110001111000000110111100001011110001111011110011100110010101101011111010111000000000000000000000000000 +50.0036 1.470736 +57.9756 7.428356 +65.0145 7.962896 +71.9914 0.763828 +74.007 0.503371 +77.0145 3.341464 +83.0051 3.411313 +85.0208 6.512492 +91.0302 2.479302 +95.9787 3.015075 +95.9913 3.848913 +97.0208 0.530838 +104.0254 100 +105.0332 8.03151 +110.0161 2.854992 +111.0023 3.232561 +112.0318 0.688668 +121.9943 0.802615 +123.0022 0.42349 +128.0266 4.751847 +132.0203 18.934268 +152.0265 21.892316 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 47.519207 +158.976 4.961196 +172.9919 3.375292 +215.0388 1.557934 +284.0714 100 + +# SampleName = Oxadixyl +# InChI = InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 +# InChIKey = UWVQIROCRJWDKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1339 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000000000000001001000000010010000011111100100000100111100101101111101110001101111011111011111001111111111111000000000000000000000000000 +56.0496 0.148012 +58.0652 2.691822 +70.0288 0.148661 +77.0383 0.147187 +79.0543 0.415471 +88.0393 9.168297 +91.0542 1.456625 +93.0699 0.895804 +95.0491 0.514533 +100.0395 0.35042 +102.055 19.770355 +103.0541 0.182181 +105.07 4.535546 +107.0856 0.728558 +113.0346 0.476958 +115.0543 0.539207 +117.0573 14.551955 +118.0652 6.49699 +119.0856 22.268479 +120.0808 9.285178 +121.0648 7.048652 +123.0805 0.941832 +130.065 0.495797 +131.0731 0.502508 +132.0809 72.966181 +133.0887 100 +134.0964 6.545382 +135.1041 0.133828 +137.0961 0.368741 +145.0762 0.134858 +146.0838 0.117545 +146.0965 0.729427 +147.0919 1.526896 +147.1045 0.919191 +148.0758 0.3633 +148.1122 0.388176 +149.0235 1.460029 +160.0758 2.688664 +160.0996 2.047205 +164.1071 2.221097 +165.115 0.162077 +175.0866 0.143484 +175.1231 0.754915 +176.0944 0.850303 +189.1021 0.309349 +191.0942 5.254258 +192.1021 0.807829 +204.0895 0.128577 +219.113 14.421704 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +55.0179 0.729561 +65.0386 0.457473 +69.0335 0.460886 +77.0382 0.146703 +81.0699 0.369055 +91.0542 0.406756 +93.0333 0.761835 +95.0128 0.411764 +95.0491 2.234719 +109.0647 0.730443 +111.044 0.179446 +115.0542 0.776922 +119.0491 0.178263 +121.0284 48.352014 +128.0619 0.120717 +129.0699 0.410537 +133.0282 0.104604 +137.0597 9.674057 +141.0698 7.716212 +145.065 0.103441 +153.0697 0.122099 +155.0337 1.154194 +157.065 0.540751 +161.0597 0.639948 +163.0389 21.322537 +165.0183 0.178186 +169.0648 1.100812 +173.0597 1.232642 +175.0387 0.357555 +185.0598 1.065186 +187.0391 0.395124 +189.0546 50.48801 +191.034 0.121681 +197.0595 0.974865 +199.0389 0.118721 +201.0545 0.860871 +212.0465 0.620042 +213.0546 37.263767 +223.0386 0.111632 +231.0658 0.148413 +237.0545 0.363814 +239.0701 0.357491 +241.0495 100 +253.0861 0.424814 +255.0653 0.545296 + +# SampleName = Xylometazoline +# InChI = InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) +# InChIKey = HUCJFAOMUPXHDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02476799997452872 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.2012 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000011011100110000001100001000100010000001100010111110000011000000011001101001111101011010111101000000000000000000000000000 +57.0699 0.696888 +84.068 0.186089 +119.0856 0.224333 +133.1013 0.200248 +145.1006 0.17829 +146.0964 0.134937 +160.1244 0.111058 +161.1325 1.558273 +175.1481 2.23429 +188.131 0.138432 +189.1386 10.249705 +215.1539 0.121274 +229.1697 0.692387 +230.1779 1.886919 +245.2013 100 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +95.0491 1.251704 +121.0283 4.403856 +137.0597 25.810461 +141.0697 0.288652 +155.0338 0.789457 +161.0592 0.321647 +163.0389 21.136752 +189.0546 29.114262 +201.0546 0.289738 +213.0545 2.702386 +231.0652 3.453729 +239.0703 0.282042 +241.0495 100 +243.065 0.252255 +253.086 0.58025 +255.065 1.131645 +281.081 0.337868 +299.0904 0.422549 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0564 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +103.0063 0.188525 +132.009 0.539048 +138.9831 2.873231 +155.9859 1.744149 +157.0533 0.530335 +159.0324 0.214816 +161.0481 0.239815 +166.978 5.207125 +167.9858 6.035907 +174.9597 3.511926 +180.9939 2.558922 +182.9727 1.144532 +184.0404 0.734803 +184.0769 0.561552 +185.0479 1.10277 +185.0847 3.638937 +192.9935 1.294867 +194.0013 1.712742 +195.0093 5.503584 +200.0717 0.499427 +200.1084 0.703313 +203.0953 0.291266 +207.0092 0.593627 +208.017 2.371549 +212.0719 2.448257 +213.0796 5.077573 +216.0666 0.482129 +220.017 3.768698 +221.0249 24.710479 +228.1031 1.577873 +234.0328 0.647955 +248.0485 16.1955 +249.0563 63.154152 +264.0798 100 +300.0564 0.915497 + +# SampleName = Ceftazidime +# InChI = InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 +# InChIKey = ORFOPKXBNMVMKC-RDTXWAMCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036956000030841096 +# MSLevel = MS2 +# IonizedPrecursorMass = 545.0919 +# NumPeaks = 32 +# MolecularFingerPrint = 000000010010000000000001000000000001000000101010110010000000000011000011011111111010100110110111111111001100010100001011111101100010100111110111110111111111111111111000000000000000000000000000 +57.0345 49.521479 +57.9757 100 +65.0145 38.220115 +65.9985 6.432914 +66.0098 1.17196 +67.0302 5.630586 +70.9835 4.758133 +77.0145 2.278839 +79.0177 1.976305 +81.9757 26.412902 +82.0299 1.861951 +83.9913 7.157043 +90.0097 9.407966 +91.0302 2.197782 +92.0254 14.310387 +93.0095 4.93185 +95.9788 7.702579 +96.9866 14.123385 +98.0071 9.634488 +99.0022 1.320284 +100.0226 5.463091 +103.0401 11.905086 +104.0128 5.193519 +104.0379 1.877086 +105.0457 1.970419 +106.0286 1.844462 +108.9866 1.877086 +117.0206 1.437833 +121.9942 1.653255 +122.9898 2.723978 +124.9812 1.52982 +136.0272 1.276728 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03502800001342621 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.127 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +83.0503 0.233703 +92.0506 79.219005 +98.0612 0.288442 +102.0349 0.124409 +111.0007 100 +118.03 2.925984 +126.0116 3.918731 +135.9958 1.224428 +151.9909 1.096678 +154.9906 5.270479 +166.0065 0.502226 +170.0977 0.176408 +172.113 0.294633 +206.0745 0.648883 +208.0898 0.552606 +220.0541 0.161915 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +82.945 0.560985 +127.9664 0.613312 +132.0568 0.30791 +136.0392 0.16791 +165.0655 1.700608 +166.0498 0.166906 +178.05 0.343839 +229.0051 0.303902 +241.0055 9.145897 +257.9952 0.529484 +269.9956 0.512704 +274.9983 100 +286.9983 3.478445 +293.0091 0.265398 +305.0089 55.584622 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003020000065134809 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9746 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +63.9625 2.684593 +65.0083 0.169399 +71.0052 0.275496 +76.9704 4.943694 +78.9859 0.164838 +91.0113 0.739633 +100.0067 0.241717 +106.0349 0.183512 +128.0266 0.215009 +136.9911 0.188265 +140.0253 0.348943 +146.016 0.194091 +148.0329 1.641439 +157.957 0.157194 +162.9942 0.284633 +164.9861 0.333655 +166.9817 1.480202 +171.9602 3.7022 +177.0097 0.450297 +178.0179 0.218588 +178.9892 0.374825 +179.9972 0.259409 +182.9522 0.165957 +182.9769 0.149763 +184.0393 0.284701 +189.9815 1.647071 +195.0309 0.196095 +196.9554 0.632358 +198.9472 23.758131 +199.955 8.171543 +200.9628 1.240854 +201.9507 0.990646 +202.9814 0.217718 +203.997 0.730132 +207.0004 0.191813 +208.9798 1.385894 +209.9877 0.817259 +211.9675 0.389868 +212.963 0.636065 +213.9946 1.30076 +215.9738 0.199937 +218.9533 0.260343 +219.9613 1.294095 +221.0237 2.219712 +224.9505 0.413729 +225.9582 11.377438 +228.9925 0.144247 +230.9996 2.461914 +238.9658 0.159365 +239.9738 16.78104 +240.982 0.283678 +244.9564 3.731788 +255.995 2.108066 +257.0003 1.173615 +266.9846 1.754201 +270.0127 1.698655 +271.0204 0.893011 +278.9783 1.938468 +286.9909 0.737566 +299.0013 6.95012 +301.0315 0.161052 +304.9818 0.426683 +305.9894 26.367711 +306.9973 100 +334.9781 6.538944 +364.9688 0.721775 +384.9748 12.243301 + +# SampleName = Famoxadone +# InChI = InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 +# InChIKey = PCCSBWNGDMYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1339 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001001001001000000010000010010111100000000100010110001001111111100000101110010111110101110101111111111000000000000000000000000000 +89.0709 6.724832 +92.0494 67.110485 +93.0572 47.545995 +107.0604 67.501006 +133.076 6.720055 +145.052 3.985043 +146.06 30.544796 +161.0707 9.005411 +169.0884 3.669579 +193.0889 17.3294 +195.0805 100 +197.0955 3.840389 +209.1075 4.022344 +210.1148 2.37747 +224.0701 6.502846 +237.1022 6.936127 +238.0865 12.214643 +238.1099 24.682204 +239.0942 34.03151 +286.1229 13.012061 +303.1494 15.561707 +331.1439 2.848961 + +# SampleName = Famoxadone +# InChI = InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 +# InChIKey = PCCSBWNGDMYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1339 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001001001001000000010000010010111100000000100010110001001111111100000101110010111110101110101111111111000000000000000000000000000 +65.0386 35.891032 +72.0443 1.706185 +79.054 1.746543 +89.0385 3.655963 +91.0542 1.565959 +92.0495 100 +93.0573 62.103388 +95.049 6.829886 +102.0465 3.716295 +107.0604 36.505884 +111.044 5.997797 +117.0573 3.59213 +133.076 5.894017 +146.06 29.946772 +152.0621 8.451647 +165.0697 6.041656 +167.0854 9.654377 +168.0808 2.256998 +169.0884 2.295298 +192.0803 2.265029 +193.0887 13.888334 +195.0805 63.187514 +209.1074 2.95751 +210.0677 1.792462 +210.1154 2.069001 +224.0704 6.289162 +238.0868 2.724212 +286.1239 1.738513 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01014399998666704 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.0709 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +55.0543 0.166376 +97.1008 1.241207 +177.9818 0.104773 +302.0708 100 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0717 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +115.0554 0.270338 +143.0502 100 +168.0455 1.026232 +182.0613 0.876577 +200.0716 1.01304 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0863 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +58.0288 0.865599 +91.0541 0.755378 +103.0542 1.022421 +115.0541 1.929222 +117.0698 26.546712 +127.0542 1.048197 +144.057 0.158564 +145.0649 100 +155.0603 14.246349 +156.0572 0.13271 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0717 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +143.0502 100 +168.0456 0.298121 +182.0613 0.738813 +200.0718 6.185898 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001876000055744953 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2384 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +72.0808 0.139056 +98.0961 0.473061 +170.1177 3.992937 +172.1333 17.418994 +295.2021 3.800484 +369.2389 100 + +# SampleName = Xylometazoline +# InChI = InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) +# InChIKey = HUCJFAOMUPXHDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02476799997452872 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.2012 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000011011100110000001100001000100010000001100010111110000011000000011001101001111101011010111101000000000000000000000000000 +175.1479 0.149771 +189.1387 0.689716 +229.1688 0.240348 +230.1772 0.116889 +245.2013 100 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.1118 +# NumPeaks = 35 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +56.0494 0.139768 +69.0447 0.290431 +70.0649 0.208239 +72.0444 0.375007 +77.0385 0.527074 +87.0262 0.286217 +100.0213 0.120598 +100.0393 2.150897 +114.0372 12.838309 +118.0652 0.239744 +126.0372 0.142213 +128.0491 1.317963 +130.0652 2.323735 +142.0323 0.533864 +144.0444 28.754367 +146.06 0.130793 +157.0762 0.541373 +160.0427 100 +171.0918 0.240984 +172.0757 18.434319 +174.0584 0.127785 +184.0868 0.12962 +186.055 8.314566 +187.0864 0.188661 +188.0706 4.00093 +189.069 0.119441 +197.0711 0.442118 +198.0549 0.580965 +199.0866 3.948088 +201.0658 0.705219 +215.0816 0.770166 +225.066 0.459515 +226.0975 0.709765 +243.0765 54.072854 +374.117 0.607933 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001876000055744953 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2384 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +55.0543 0.214728 +56.0496 2.72174 +69.07 1.284279 +70.0652 0.735436 +72.0808 18.306491 +73.0649 3.037231 +74.0237 2.437394 +81.07 1.362276 +97.1013 0.111667 +98.0965 100 +100.1123 0.385093 +102.0549 0.215822 +116.1071 0.124498 +124.1122 5.425454 +130.0865 0.701242 +144.1021 1.534805 +144.1385 0.409919 +152.1072 0.510044 +168.1021 0.208509 +170.1178 8.026385 +172.1334 25.881822 +295.2023 0.286118 + +# SampleName = Xylometazoline +# InChI = InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) +# InChIKey = HUCJFAOMUPXHDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02476799997452872 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.2012 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000011011100110000001100001000100010000001100010111110000011000000011001101001111101011010111101000000000000000000000000000 +55.0543 0.302852 +57.0699 13.608334 +67.0541 0.171338 +69.0698 3.695348 +71.0603 2.0621 +77.0383 0.152215 +79.0542 0.324078 +81.0698 0.184345 +83.0604 0.820919 +83.0855 0.689725 +84.0681 10.248504 +91.0541 1.494105 +93.0698 0.675738 +95.0855 0.263104 +105.0698 7.849341 +107.0855 1.698537 +115.0542 0.298082 +117.0697 0.373171 +118.0774 0.1861 +119.0854 23.981432 +121.1011 4.169291 +128.0618 0.24479 +129.0699 0.271983 +131.0855 2.142159 +132.0932 0.259378 +133.1011 25.642465 +134.1089 0.207244 +135.1166 3.055372 +143.0855 0.6459 +144.0805 0.303802 +144.0934 0.191109 +145.1011 7.561239 +146.0964 2.410878 +146.1089 4.261772 +147.1167 11.469835 +157.0884 0.321995 +158.0962 0.383011 +159.1166 0.282295 +160.1246 17.579968 +161.1323 43.785076 +172.1117 0.617158 +173.1074 2.367816 +173.1324 0.827584 +174.1147 0.659747 +175.148 44.328068 +186.1277 0.783634 +187.1228 0.927729 +188.1308 2.87524 +189.1385 92.927288 +202.1461 1.663248 +215.1543 9.37356 +229.1699 53.349282 +230.1777 24.694087 +245.2011 100 + +# SampleName = Xylometazoline +# InChI = InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) +# InChIKey = HUCJFAOMUPXHDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02476799997452872 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.2012 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000001000000011011100110000001100001000100010000001100010111110000011000000011001101001111101011010111101000000000000000000000000000 +57.0699 2.218652 +69.0699 0.215682 +71.0603 0.179056 +83.0604 0.191975 +84.0682 0.98173 +105.0699 0.581025 +119.0855 1.439642 +121.1012 0.299994 +133.1013 1.457357 +135.1168 0.22203 +143.0855 0.15197 +145.1011 0.308313 +146.0965 0.458696 +146.109 0.152886 +147.1167 0.664954 +160.1247 0.886955 +161.1324 6.329661 +173.1074 0.231324 +175.1481 8.242345 +188.1308 0.593105 +189.1386 28.076142 +202.1464 0.226518 +215.1541 0.662347 +229.17 4.162288 +230.1779 6.585876 +245.2012 100 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001876000055744953 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2384 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +54.0338 0.101109 +55.0543 0.150115 +56.0495 1.498968 +69.07 0.640172 +70.0651 0.553782 +72.0808 25.192005 +73.0648 3.014371 +74.0237 1.680384 +81.07 0.593912 +97.1012 0.148596 +98.0965 100 +100.1122 0.715657 +107.0858 0.101308 +116.1072 0.240811 +124.1122 5.040526 +130.0865 1.141134 +144.1022 2.192774 +144.1385 1.860823 +152.1071 0.483954 +168.1019 0.328752 +170.1178 19.12783 +172.1333 92.404955 +198.1131 0.112273 +224.1646 0.232294 +295.2022 2.546158 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03582000005053487 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1305 +# NumPeaks = 181 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +58.0098 2.96839 +58.9939 0.701819 +65.0033 0.363725 +65.9985 2.801548 +68.9957 1.58967 +69.0345 23.830316 +75.0241 0.195183 +79.0001 1.875522 +79.019 0.594008 +81.0346 1.095267 +88.0192 1.274032 +89.003 0.179043 +91.0189 0.28559 +93.0345 0.704543 +95.0138 1.797244 +97.0294 16.69949 +98.0173 1.05907 +99.0242 0.147851 +100.0192 0.451035 +102.0348 0.356068 +103.019 1.779253 +103.0427 0.158336 +105.0221 0.775728 +106.006 0.69795 +106.0425 0.206843 +107.0139 3.293163 +107.0614 0.253953 +108.0216 12.683547 +109.0295 1.768872 +110.0173 0.755664 +114.0349 0.211442 +115.019 0.198575 +116.0141 5.335758 +117.0147 0.633501 +117.022 1.462574 +117.0347 0.732479 +118.0299 8.681734 +120.0091 0.578567 +120.0453 1.00289 +121.0093 0.235978 +121.0294 2.678114 +122.0171 0.302636 +123.0088 1.152822 +123.045 0.237924 +125.0243 21.695669 +126.0122 1.796021 +126.0349 0.777055 +130.0296 3.113548 +131.0137 1.554649 +131.0375 6.371556 +132.0216 3.293997 +132.0455 0.239425 +133.0168 10.221482 +134.0247 0.762988 +135.0087 7.389402 +136.0165 0.703058 +138.0121 0.780311 +139.02 0.677164 +139.0877 0.729627 +142.0298 4.033426 +143.05 0.257591 +144.0091 0.913936 +144.0455 1.341158 +145.0094 3.473683 +145.0168 0.873236 +145.0294 0.65308 +146.0247 40.562276 +148.0167 0.743059 +148.0405 0.709126 +149.0044 1.03907 +150.012 2.257874 +151.02 1.188168 +151.0273 1.87337 +152.0353 0.319959 +154.0071 2.44644 +154.0299 1.080437 +158.0246 2.619645 +158.0608 0.206716 +159.0325 52.364707 +160.0159 2.901208 +160.0403 5.611443 +161.0053 0.251991 +161.0118 1.137515 +161.0242 1.773661 +162.0196 0.274486 +162.0362 1.211155 +163.0207 0.171767 +163.0275 0.830797 +164.0153 23.667135 +165.0156 0.380064 +170.0245 0.623818 +170.061 1.070612 +171.0331 0.216526 +171.0565 0.844125 +172.0404 5.381621 +173.0041 0.655185 +173.0116 2.681013 +173.0479 1.481892 +174.0195 7.860183 +175.0205 0.29285 +175.0274 1.142774 +176.015 0.197923 +176.0355 1.171217 +176.9991 1.643452 +178.007 0.874332 +178.0308 0.312009 +178.0514 0.188511 +179.0826 8.715992 +183.0558 0.276011 +184.0403 3.007342 +185.0354 8.383026 +186.0196 5.790065 +186.0558 6.342389 +187.0274 1.600893 +188.0155 0.337839 +188.035 1.628178 +189.0434 0.203062 +192.0102 100 +193.0104 0.685782 +195.0561 0.212014 +196.0407 0.173221 +197.048 2.233274 +197.072 1.097324 +198.0435 2.459658 +198.0924 0.662906 +199.0512 2.609955 +199.0637 0.682128 +200.0716 5.038293 +202.0075 1.395273 +202.0512 0.664058 +202.0868 0.178066 +204.0102 0.269919 +206.0256 3.0974 +210.0559 0.766006 +211.0507 0.27837 +212.0357 0.440971 +212.0609 0.195882 +212.0716 1.96365 +213.0306 7.014787 +213.0669 2.320894 +214.0509 0.757332 +214.0874 0.740795 +215.0031 0.214278 +215.0461 0.255907 +216.0667 0.215724 +218.0821 0.719794 +223.0511 0.752781 +223.0875 0.366442 +224.0588 0.954676 +224.07 0.177327 +225.1037 0.282008 +226.0384 4.039939 +226.0499 0.325281 +226.0874 1.120533 +227.0462 3.498235 +227.0588 1.016687 +227.0836 0.181473 +228.055 0.298124 +228.0667 0.797619 +228.0905 0.311611 +230.0818 0.918599 +231.0895 0.216375 +233.9979 0.778445 +235.0087 0.698181 +237.0664 0.181108 +238.075 0.324257 +239.0461 0.275995 +240.054 1.172075 +241.0621 2.053826 +241.0982 10.458167 +242.082 0.632016 +242.1061 0.194722 +251.0825 1.367401 +252.09 0.272373 +253.0976 1.382024 +265.0985 0.20234 +268.0858 0.243302 +269.0931 13.630605 +270.101 8.423063 +273.105 0.33973 +289.0992 0.301659 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038291999999273685 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1757 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +69.0699 7.238123 +86.0964 100 +132.0679 0.192005 +174.0786 0.309599 +175.0866 44.035407 +187.0866 2.266909 +241.1336 6.266779 +243.1492 69.812637 +260.1757 3.943629 + +# SampleName = Pyridate +# InChI = InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +# InChIKey = JTZCTMAVMHRNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047343999938220804 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.1242 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010010000000000000001000001100000110110000100111000111110101101111111000010011000111101001011111101111111000000000000000000000000000 +50.0152 4.263483 +51.023 13.724611 +53.0022 2.967178 +53.0386 14.824049 +53.9975 1.107929 +55.0179 0.61828 +55.0543 1.836578 +57.0699 3.708233 +60.9841 0.16917 +61.0107 0.202104 +61.9792 13.82369 +62.9632 0.449 +63.0229 0.227842 +65.0022 0.374147 +65.0386 1.171727 +67.0543 0.236052 +68.0131 100 +69.07 0.408933 +73.9792 0.154272 +74.0151 0.834682 +75.0229 0.231166 +75.9948 0.676438 +76.0307 1.541547 +77.0386 24.714313 +78.0087 0.13042 +78.0464 0.189385 +81.0335 1.884769 +85.9792 0.102904 +86.9634 0.647882 +87.0228 0.153697 +89.0386 2.032916 +90.0465 0.412456 +91.0543 0.886936 +94.0414 0.934142 +95.0492 51.007819 +98.0152 0.737909 +99.023 0.152904 +100.0309 0.559043 +102.034 0.131798 +103.9898 1.886732 +104.0495 8.725207 +105.0448 30.403105 +106.0418 0.195619 +115.0543 4.225606 +116.0495 1.340742 +116.0621 0.113005 +117.0574 1.194141 +125.0155 0.137327 +125.0386 0.17888 +126.0465 26.854785 +130.04 0.180771 +138.0105 0.751765 +143.0605 0.873543 +144.0681 0.413488 +179.0371 0.168702 +205.017 0.125646 +207.0324 0.135825 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +80.0494 2.317027 +84.0807 4.879945 +94.0649 0.333377 +106.065 10.108487 +115.0541 0.141762 +117.0572 1.31663 +120.0806 3.294178 +130.065 9.887826 +132.0806 31.641093 +163.1228 100 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0151 0.167759 +51.0229 0.173243 +52.018 0.281687 +53.0386 7.983494 +54.0339 0.300701 +54.0465 0.317717 +63.0228 0.825009 +64.0308 1.817216 +65.026 0.35962 +65.0386 0.528134 +77.0386 0.557559 +78.0464 5.216911 +79.0417 0.155326 +80.0495 8.712891 +81.0335 0.79603 +90.034 0.728217 +91.0417 82.992672 +92.037 0.156225 +105.0448 1.000783 +106.0526 0.699136 +108.0444 0.387576 +109.0523 2.850539 +119.0479 20.678661 +136.0507 100 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +70.065 0.365087 +78.0334 0.128819 +80.0494 11.538022 +82.065 0.282795 +84.0807 17.310313 +91.0541 0.195175 +92.0494 0.942203 +93.0571 0.15284 +94.065 1.479558 +103.054 0.156411 +105.0698 0.796025 +106.065 35.190861 +110.0598 0.279847 +115.0541 2.704749 +117.0571 34.939422 +118.0649 0.314935 +119.0726 0.18534 +120.0806 17.570786 +130.065 93.892223 +131.073 0.707493 +132.0806 100 +134.0962 0.31273 +146.0961 0.109531 +163.1227 30.98447 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.1118 +# NumPeaks = 58 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +51.0229 0.263071 +53.0385 0.582564 +56.0494 0.271262 +58.9949 0.246208 +69.0447 0.600513 +70.0651 0.773074 +72.0444 1.402375 +77.0382 1.700308 +81.0447 0.12937 +87.0263 4.327618 +95.0493 0.667858 +96.0444 0.113211 +98.0601 0.622313 +99.0441 0.120154 +100.0215 0.219643 +100.0393 2.745968 +102.0371 0.100634 +103.0542 1.083512 +104.0495 0.332074 +105.0336 0.119348 +105.0447 0.621448 +109.0397 0.122954 +114.0372 100 +115.021 0.200257 +116.0494 1.284932 +118.0651 2.375867 +126.0372 0.263427 +126.0548 0.58624 +128.0494 10.94142 +130.0652 34.909075 +142.0322 4.658235 +142.0651 1.546784 +144.0444 84.851273 +146.0599 3.643638 +154.0653 0.118675 +155.0607 0.121823 +156.0683 0.232242 +157.0761 3.076025 +160.0427 94.390394 +169.0765 0.107581 +170.06 1.669182 +171.0919 0.446707 +172.0757 41.056622 +173.0711 0.28787 +181.0761 0.216848 +184.0871 0.619531 +186.055 2.676027 +187.0861 0.426104 +188.0706 16.113009 +197.071 2.160193 +198.0552 0.492648 +199.0866 4.4667 +201.0659 2.225919 +215.0814 0.100759 +225.0662 0.579027 +226.0976 1.148356 +228.0766 0.225219 +243.0765 8.070967 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0151 0.163422 +51.0229 0.164767 +52.0182 0.62992 +53.0386 6.595717 +54.0339 0.337215 +54.0465 0.903678 +63.023 2.762596 +64.0308 7.130062 +65.026 1.616496 +65.0386 0.295139 +77.0386 1.01106 +78.0464 5.309859 +79.0416 0.231049 +80.0495 5.153855 +81.0336 0.844817 +90.034 0.726135 +91.0417 100 +92.037 0.548971 +95.0492 1.519742 +105.0448 1.243047 +106.0526 0.415835 +108.0445 0.240557 +109.0523 1.613758 +119.0479 18.450251 +136.0507 32.922376 + +# SampleName = Rivastigmine +# InChI = InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 +# InChIKey = XSVMFMHYUFZWBK-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010000000000110000001000000100000100010111101000011001100000000001001111000111011111111111111000000000000000000000000000 +58.0288 100 +77.0386 0.346854 +79.0542 2.217677 +86.06 41.712229 +91.0542 1.746612 +93.0699 1.799189 +95.0491 2.425017 +103.0542 2.705153 +105.0447 0.524812 +105.0699 1.830395 +120.057 0.353291 +121.0648 1.585304 +135.0804 0.15368 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.1118 +# NumPeaks = 13 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +69.0446 0.134098 +77.0385 0.247857 +100.0211 0.22427 +114.0371 0.604645 +128.0493 0.152762 +144.0443 1.776295 +160.0427 100 +172.0757 0.2214 +186.055 5.237441 +215.0816 1.484272 +243.0764 96.282519 +374.1171 3.342115 +402.1121 6.710018 + +# SampleName = Pyridate +# InChI = InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +# InChIKey = JTZCTMAVMHRNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047343999938220804 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.1242 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010010000000000000001000001100000110110000100111000111110101101111111000010011000111101001011111101111111000000000000000000000000000 +50.0152 17.328356 +51.023 47.841489 +52.0183 0.245323 +52.0308 0.351242 +53.0023 4.862142 +53.0386 13.695613 +53.9975 1.811882 +54.0099 0.138947 +55.0179 0.820983 +55.0543 1.50248 +57.07 0.762377 +60.9841 0.219634 +61.9793 20.81812 +62.9633 1.644771 +63.023 1.980734 +65.0022 1.270593 +65.0386 2.572983 +66.01 0.256875 +66.0465 0.285067 +67.0053 0.179934 +67.0543 0.17528 +68.0131 100 +68.9971 0.18135 +72.9839 0.494093 +73.9793 0.622385 +74.0151 6.004753 +75.023 1.65247 +75.9949 0.650849 +76.0308 5.429012 +77.0386 28.099834 +78.0088 0.223175 +78.0463 0.206742 +81.0336 1.4097 +81.0699 0.157033 +85.9793 0.253599 +86.0151 0.727167 +86.9633 1.142483 +87.023 1.300772 +89.0386 4.965505 +90.0465 1.093457 +91.0543 0.304558 +94.0414 1.305107 +95.0492 43.410834 +98.0152 4.440207 +99.0231 0.630378 +100.0308 2.428606 +102.0338 0.257623 +103.9897 0.675134 +104.0495 5.30042 +105.0448 25.122288 +111.0231 0.241054 +115.0543 4.006271 +116.0496 0.335324 +117.0574 0.781449 +125.0155 0.231428 +125.0385 0.279623 +126.0465 20.296313 +130.0402 0.311728 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03582000005053487 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1305 +# NumPeaks = 155 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +58.0098 4.550987 +58.9938 2.049212 +65.0032 2.264933 +65.9985 7.440806 +69.0346 44.780664 +75.0241 0.545179 +79.0001 3.964004 +79.0189 0.569603 +81.0347 1.223425 +88.0193 7.921799 +89.0034 1.686746 +91.019 1.28432 +93.0346 1.39693 +95.0139 3.77901 +97.0295 33.376597 +98.0172 0.565928 +99.024 0.275979 +100.0193 1.944987 +102.035 1.419669 +103.019 3.401632 +103.0427 0.983664 +105.0221 1.633957 +106.0062 2.135899 +107.0139 2.448362 +107.0616 0.260165 +108.0217 16.200904 +109.0294 1.963044 +110.0175 0.571076 +114.035 2.046824 +115.0191 0.460496 +116.0143 28.79101 +117.0148 2.872068 +117.022 2.646822 +117.0347 1.140453 +118.03 22.166864 +120.0092 1.107923 +120.0456 1.96051 +121.0096 0.949794 +121.0295 3.828522 +122.0174 0.431017 +123.0088 1.147418 +123.0452 1.07457 +125.0244 17.823292 +126.0123 1.900052 +126.035 1.443563 +130.0298 4.452307 +131.0137 2.338259 +131.0377 9.827782 +132.0217 5.322367 +132.0457 0.438963 +133.017 16.754772 +134.0249 1.282701 +135.0089 3.347834 +136.016 0.500562 +138.012 0.303495 +139.0202 0.529073 +142.0298 8.261858 +143.05 0.71416 +144.0092 1.867522 +144.0455 3.063537 +145.0095 6.884536 +145.0168 1.523828 +145.0294 0.551348 +146.0248 60.815201 +147.0087 0.516655 +147.0452 0.435275 +148.0404 1.007359 +149.0044 1.168499 +150.012 2.423035 +151.0197 0.396085 +151.0275 0.515554 +154.007 1.793943 +154.0299 1.935594 +158.0248 4.170172 +158.0613 0.415123 +159.0325 39.91943 +160.0159 2.635572 +160.0404 7.166273 +161.0051 0.400834 +161.0119 1.858553 +161.0243 2.462491 +162.0198 1.001999 +162.0361 1.407092 +163.0277 1.719144 +164.0154 57.540468 +170.0247 1.478973 +170.0611 1.583158 +171.0324 0.412177 +171.0565 1.289932 +172.0406 8.111397 +173.0048 0.449232 +173.0115 2.430067 +173.048 1.188878 +174.0195 6.641566 +175.0205 0.317133 +175.0275 1.720643 +176.0148 0.297193 +176.0349 1.483138 +176.9994 0.534658 +178.0072 0.97512 +178.0309 0.458068 +179.0825 4.748664 +184.0404 5.605139 +185.0356 16.018921 +186.0197 5.247555 +186.0436 1.355776 +186.056 6.421971 +187.0149 0.927413 +187.0272 1.008646 +187.0513 0.48354 +188.0156 0.573265 +188.0352 1.774998 +192.0104 100 +195.056 0.56431 +196.0406 0.479945 +197.0481 2.356621 +197.0722 0.343123 +198.0435 8.285645 +198.0562 1.301461 +198.0925 0.465683 +199.0513 2.6791 +199.063 0.699075 +200.0357 0.443461 +200.0716 5.001652 +202.0073 1.361308 +202.0509 1.132944 +204.0107 0.246911 +206.0256 1.462376 +210.0557 1.043923 +211.0511 0.427381 +212.0599 0.409232 +212.0714 1.898898 +213.0306 8.950478 +213.0666 1.292864 +214.0384 1.380134 +214.0506 0.341757 +214.0872 0.415149 +215.0455 0.287282 +216.0102 0.306241 +216.0667 0.238898 +218.0819 1.055253 +223.0873 0.412509 +224.0594 1.122065 +226.0385 9.690164 +226.0874 0.51952 +227.0464 2.76913 +228.0664 0.424993 +233.9966 0.27777 +239.0456 1.842819 +240.0543 0.522253 +241.0615 1.353587 +251.0827 0.395143 +253.098 0.29048 +269.0934 4.416765 +270.102 0.481404 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.033196000003954396 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1177 +# NumPeaks = 13 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +56.9804 18.668346 +57.9757 25.185338 +60.9754 11.32146 +65.0398 0.64895 +65.9985 3.382394 +70.9836 21.571969 +71.9915 6.721811 +72.9993 100 +74.007 1.111277 +115.0554 92.27539 +140.0507 5.51031 +143.0502 24.516372 +168.0458 1.115081 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +53.0386 0.303551 +77.0384 0.890114 +78.0337 0.117797 +79.0542 9.197196 +80.0494 0.175154 +95.0492 1.069126 +96.0444 0.230181 +105.0448 0.534748 +106.0651 5.063251 +134.0712 100 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000000048254 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0877 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +139.0541 0.179468 +151.0538 0.306905 +165.0698 0.110417 +166.0651 2.977197 +169.0649 0.235489 +170.0596 0.10058 +177.0568 0.340123 +178.065 4.699033 +179.0599 0.142136 +180.0807 1.727604 +181.0523 0.158243 +184.0756 0.727593 +192.0681 1.638719 +193.076 3.581116 +194.0716 0.134423 +196.0756 3.147065 +206.06 100 +221.0708 1.942905 +224.0703 0.198721 +240.0651 0.300783 +249.0768 0.35526 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.033196000003954396 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1177 +# NumPeaks = 11 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +56.9804 47.404877 +57.9757 43.887359 +60.9754 40.545715 +65.0396 2.659409 +65.9985 2.977347 +70.9836 70.754037 +71.9914 7.863876 +72.9993 58.199307 +115.0553 100 +140.0506 3.333892 +143.0501 6.705715 + +# SampleName = N-(2,4-dimethylphenyl)formamide +# InChI = InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) +# InChIKey = JOFDPSBOUCXJCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03997199999616896 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0913 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010100001010000001000000101000100001000011000001110111111000000000000000000000000000 +77.0385 0.249483 +79.0542 0.950234 +81.07 0.17795 +91.0542 0.211298 +95.0855 1.233824 +103.0542 0.509615 +105.0699 37.607243 +106.065 0.723523 +107.073 45.049448 +108.0569 0.217981 +115.0543 0.412068 +117.0573 11.686407 +120.057 0.159126 +120.0807 0.261422 +121.0649 0.179925 +121.0888 0.23151 +122.0965 34.08325 +123.0804 40.161658 +130.0652 0.198159 +131.0731 0.22216 +132.0808 54.961201 +133.076 3.294171 +135.0678 0.491823 +148.0757 0.190929 +150.0914 100 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000000048254 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0877 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +77.0382 0.212016 +95.049 0.165556 +127.0541 0.190609 +139.0541 1.863907 +140.0494 0.483268 +145.0646 0.256638 +150.0462 0.142197 +151.0541 4.504886 +152.0618 0.308144 +153.0698 0.169318 +154.0649 0.285921 +155.0488 0.116597 +155.0602 0.366396 +164.0617 0.255949 +165.0697 0.351908 +166.0651 6.327364 +167.0728 0.115194 +168.0807 0.492175 +169.0647 8.305765 +170.0596 0.266023 +177.0572 3.395465 +178.065 69.150719 +179.0603 6.362519 +180.0806 7.264253 +184.0756 0.921182 +192.0681 5.383615 +193.076 2.073244 +194.0603 0.326789 +194.0707 0.275762 +194.0839 0.152887 +196.0756 31.188303 +204.0552 0.206079 +206.0601 100 +206.0708 15.303498 +207.0681 0.127044 +221.0706 0.259452 +224.0703 0.532123 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.065 16.558562 +84.0443 6.200376 +86.0963 16.4351 +93.0697 3.403519 +103.0541 4.278218 +105.0697 10.396751 +107.0854 23.813899 +112.0868 11.490278 +113.071 1.906365 +114.1024 2.04876 +115.0544 1.581788 +115.0865 9.427558 +117.0697 4.779131 +127.0864 44.399481 +130.0499 2.247519 +135.0802 100 +135.1167 32.985548 +138.0549 2.078425 +140.0814 5.966715 +141.0655 3.206242 +155.0813 16.295759 +156.1242 3.126232 +157.1081 11.721496 +157.1336 1.499771 +163.1116 12.888576 +167.0814 5.355429 +174.1346 13.303197 +175.1195 1.992482 +182.1036 2.797468 +183.0872 3.211739 +195.0761 4.798762 +196.0603 2.093084 +196.0994 1.443058 +198.1233 1.636757 +200.1139 17.169412 +201.0978 3.843879 +213.0866 36.690521 +213.1341 4.435969 +218.1536 1.907063 +223.1187 3.808018 +225.1338 3.115588 +226.1182 6.789849 +237.1632 3.930083 +239.0656 7.125506 +241.129 1.377968 +244.1289 3.645904 +246.1471 2.140723 +269.1235 4.654797 +285.1668 4.18704 +286.1504 2.853483 +303.1784 3.614057 +347.1982 2.329449 +375.1903 4.605849 + +# SampleName = Octocrylene +# InChI = InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 +# InChIKey = FMJSMJQBSVNSBF-LJQANCHMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.2115 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000001000000000100000000000000000000101000000001100101110100001011011000000001000001101011001110101111111000000000000000000000000000 +50.0151 20.181637 +51.023 61.494811 +52.0183 0.361386 +52.0309 0.272893 +53.0022 2.060256 +53.0386 15.25036 +53.9975 0.613282 +55.0179 0.312037 +55.0542 0.293502 +57.0699 0.329429 +63.023 1.900971 +65.0022 1.597213 +65.0386 0.539092 +68.9971 1.391726 +74.015 6.905107 +75.0229 27.529805 +76.0181 0.698871 +76.0307 3.326032 +77.0385 30.567325 +78.0464 2.354437 +81.0335 1.46687 +87.0229 1.390875 +89.0386 3.00958 +91.0542 0.278377 +94.0413 0.52167 +95.0492 48.610173 +98.015 4.266345 +99.0229 5.228273 +100.0181 2.441868 +100.0307 0.675063 +101.0386 1.399208 +102.0464 7.578391 +103.0544 0.454294 +104.0494 2.901924 +105.0447 29.338158 +110.0152 0.324626 +111.023 0.480618 +113.0386 0.503927 +115.0543 4.836222 +119.0493 1.766498 +122.0153 0.555042 +123.0229 1.509255 +124.031 1.165438 +125.0387 6.123675 +126.0465 10.952129 +127.0416 1.505076 +127.0542 1.608318 +128.0621 5.547471 +129.0334 1.982997 +129.0448 3.281413 +137.0386 0.63096 +139.0543 3.461512 +140.0495 1.102885 +143.049 1.311679 +145.065 1.54008 +149.0387 7.174765 +150.0465 100 +151.0418 1.494935 +151.0542 11.683649 +152.0621 25.826361 +153.0572 2.197686 +155.0603 2.525103 +162.0466 0.400081 +163.0543 4.846941 +164.0495 1.518346 +164.0624 0.430184 +165.0699 1.797742 +167.0495 2.578344 +168.0572 0.527122 +169.0648 36.496401 +170.0599 0.428878 +174.0464 16.73301 +175.042 5.088031 +175.0541 11.154633 +176.0621 95.683607 +177.0574 15.704892 +177.0695 5.379555 +178.0776 3.567411 +179.0491 1.500595 +179.0604 12.416903 +185.0596 3.178256 +188.0496 0.482606 +193.0648 17.020704 +194.0602 5.267799 +201.0573 27.342708 +202.0651 6.896696 +203.0604 7.269239 +203.073 4.083338 +204.0557 3.676297 +220.0757 4.854029 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0494 4.476101 +63.0229 3.194971 +65.0386 0.606531 +72.9839 4.08238 +74.9995 0.118445 +80.0497 0.184063 +90.0338 31.352156 +91.0416 6.180707 +98.9995 30.510399 +108.0443 1.720746 +126.0104 100 +144.021 5.696331 +196.1069 0.195465 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0494 0.336426 +126.0101 1.28061 +181.0526 0.118803 +187.098 0.191917 +196.0642 0.271735 +206.0484 0.121164 +223.0742 100 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.0652 4.942256 +86.0962 6.643779 +107.0854 9.561168 +112.0866 6.760363 +127.0865 10.694372 +135.0802 41.77697 +135.1166 10.51123 +155.0814 6.845386 +156.124 8.034198 +163.1116 21.748372 +174.1346 25.726395 +195.076 4.818586 +200.1141 7.45042 +213.0867 33.254537 +241.1295 6.128921 +244.1283 4.778866 +246.148 4.357189 +258.1847 13.227227 +265.1576 6.543942 +268.1652 5.39163 +285.1663 22.553509 +286.1499 15.003897 +292.1523 3.753014 +347.1954 8.776213 +375.1909 41.313855 +382.2083 8.75646 +397.21 5.881583 +399.2349 4.991208 +446.2277 11.801812 +553.3082 18.720841 +570.3362 5.462911 +571.3586 3.60036 +599.3541 13.866613 +967.5647 7.937796 +995.5554 100 + +# SampleName = Octocrylene +# InChI = InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 +# InChIKey = FMJSMJQBSVNSBF-LJQANCHMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.2115 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000001000000000100000000000000000000101000000001100101110100001011011000000001000001101011001110101111111000000000000000000000000000 +50.0151 44.921143 +51.023 100 +52.0182 0.490708 +52.0308 1.414085 +53.0022 3.28251 +53.0386 9.898111 +53.9974 0.647309 +61.0073 1.354305 +62.0151 1.450165 +63.023 6.38709 +65.0022 2.646033 +65.0385 1.522991 +68.997 0.676191 +74.0151 25.067701 +75.0229 34.871238 +76.0181 1.779659 +76.0307 10.371357 +77.0385 26.110056 +78.0464 5.011646 +81.0334 0.385814 +86.015 3.143256 +87.0229 6.191984 +89.0386 3.78625 +91.0544 0.315444 +95.0492 31.575022 +98.0152 20.741811 +99.0103 1.600685 +99.0229 13.156394 +100.0181 1.755854 +100.0308 4.954465 +101.0385 0.571004 +102.0464 14.182915 +105.0448 18.618125 +110.0154 2.948291 +111.0228 2.597984 +113.0386 1.524115 +115.0544 3.911656 +122.0151 4.448589 +123.0229 6.557117 +124.0308 3.403297 +125.0387 6.262178 +126.0464 20.594718 +127.0417 1.30532 +127.0542 1.868125 +128.0621 3.893064 +129.034 0.343333 +129.0447 2.097207 +137.0387 1.5939 +139.0542 4.467815 +140.0498 0.404258 +145.0651 0.491536 +149.0387 8.609505 +150.0465 97.160486 +151.0419 2.562412 +151.0543 5.255011 +152.0621 9.452087 +153.0572 0.497439 +155.0602 1.619386 +162.0465 0.75146 +163.0543 4.64831 +164.0501 0.477477 +167.0491 4.81595 +169.0648 18.474415 +173.0387 1.205581 +174.0465 28.706117 +175.0419 6.494038 +175.054 4.949727 +176.0621 32.876984 +177.0574 3.641327 +177.0695 0.524778 +179.0487 0.521541 +179.0605 6.124627 +185.0599 4.779487 +193.0648 11.182672 +194.0602 2.877142 +201.0574 12.097403 +202.0647 0.336834 +203.0605 3.542033 +204.0557 2.972442 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0495 9.205195 +126.0105 47.102568 +155.0369 0.249765 +168.0323 0.14257 +181.0527 1.369577 +182.048 0.261816 +187.0978 2.189595 +192.032 0.118744 +196.0637 1.076939 +206.0479 1.011132 +223.0744 100 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027996000085295236 +# MSLevel = MS2 +# IonizedPrecursorMass = 703.3825 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +97.0044 12.599806 +98.0122 100 +99.0199 1.360144 +111.0201 0.500163 +116.0507 0.607147 +118.0663 0.125594 +124.0276 0.356261 +126.0308 0.358383 +139.0146 0.378078 +139.0512 1.263986 +140.0227 0.121983 +153.0669 0.240274 +155.0825 71.010075 +168.0819 1.043351 +193.0771 1.048259 +195.0925 0.629372 +200.0594 0.318664 +230.0696 0.125638 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038291999999273685 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1757 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +69.0698 1.829165 +86.0964 85.884218 +175.0865 47.231109 +187.0862 0.47428 +241.1328 1.463819 +243.1491 100 +260.1755 68.586225 + +# SampleName = Bisoprolol +# InChI = InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +# InChIKey = VHYCDWMUTMEGQY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015528000005815557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.2326 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001000010100100010001100110010100010001101011000001111011011111111011111111111000000000000000000000000000 +72.0806 0.284404 +74.0598 0.458184 +98.0964 0.122735 +116.1069 14.508342 +204.1382 0.193386 +222.1489 1.836089 +308.221 0.100291 +326.2326 100 + +# SampleName = Atazanavir +# InChI = InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 +# InChIKey = AXRYRYVKAWYZBR-GASGPIRDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027996000085295236 +# MSLevel = MS2 +# IonizedPrecursorMass = 703.3825 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100000000010011000000010001110000010001111110110100010100011100001010111111001011000011111101110111011011111111111000000000000000000000000000 +97.0044 16.412093 +98.0122 100 +99.02 0.842979 +111.02 0.73962 +116.0507 0.51822 +118.0665 0.322228 +124.0276 0.211549 +125.0228 0.13834 +139.0148 0.165999 +139.0515 0.874745 +140.023 0.113517 +155.0826 28.063416 +168.082 0.456114 +193.0769 0.946392 +200.0594 0.183011 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +53.0385 0.12981 +77.0383 0.364215 +79.0542 3.451129 +95.0491 0.344968 +105.0448 0.166519 +106.0651 2.359664 +134.0712 100 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +70.0651 0.373179 +77.0382 0.130928 +78.0336 0.105469 +80.0494 8.91222 +84.0807 15.18555 +92.0494 0.264751 +94.065 1.252787 +105.0698 0.28727 +106.065 31.560212 +115.0542 1.084135 +117.0571 13.344391 +120.0807 13.708824 +130.0651 62.043701 +131.0728 0.368759 +132.0806 100 +134.0965 0.126662 +163.1227 71.209415 + +# SampleName = Crotetamide +# InChI = InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+ +# InChIKey = LSAMUAYPDHUBQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1754 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010100100000110000011010001100000001011101001000010000001000000101001100000110001111011110010000000000000000000000000000 +58.0653 8.162928 +69.0335 76.03889 +84.0809 0.138365 +86.0964 100 +91.0541 0.120388 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.033196000003954396 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1177 +# NumPeaks = 26 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +56.9805 0.762769 +57.9757 3.838639 +60.9754 0.61966 +61.0118 0.236551 +65.9986 0.453982 +70.9836 1.627956 +71.9914 2.149377 +72.9993 100 +74.0071 3.910546 +99.9862 3.352063 +115.0554 2.628093 +140.0504 0.129436 +143.0502 23.53115 +152.0505 0.341788 +166.0662 1.168565 +168.0454 4.612766 +181.0534 0.115795 +182.0612 0.498918 +186.0555 0.470234 +192.0455 0.415815 +194.061 2.822939 +197.0306 0.10039 +199.0224 0.255825 +224.0177 0.241965 +225.0253 0.942298 +226.0334 0.328995 + +# SampleName = Rivastigmine +# InChI = InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 +# InChIKey = XSVMFMHYUFZWBK-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010000000000110000001000000100000100010111101000011001100000000001001111000111011111111111111000000000000000000000000000 +58.0288 86.31553 +77.0386 0.103099 +79.0542 2.159321 +86.0601 100 +91.0542 1.266879 +93.0699 2.682764 +95.0492 1.035815 +103.0543 1.827754 +105.0699 2.947019 +107.0857 0.128761 +120.057 0.132705 +121.0648 3.302975 +121.1011 0.580615 +131.0859 0.110602 +135.0805 0.47139 +206.1175 2.087937 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1121 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +51.0229 0.102992 +56.0495 0.14382 +65.0386 0.672887 +68.0495 1.507756 +91.0542 100 +128.062 0.546686 +129.0699 1.987581 +130.0651 0.12531 +131.0855 0.432826 +144.0806 0.233369 +145.0886 0.391688 +160.1121 2.978602 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038291999999273685 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1757 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +53.0023 0.415997 +67.0542 0.841716 +69.0699 44.84664 +86.0964 100 +131.0601 0.333741 +132.0682 4.117133 +143.0604 0.175569 +144.0682 1.896536 +145.0761 1.0119 +157.0757 0.199279 +159.0676 0.159473 +160.063 6.681324 +161.0709 0.129468 +172.063 0.496457 +173.0707 0.475278 +174.0788 9.197523 +175.0865 86.851479 +186.0787 1.034271 +187.0866 19.203856 +199.0861 0.188852 +200.0943 0.423622 +201.102 1.024858 +213.1023 0.11225 +215.118 0.176142 +226.1098 0.38243 +227.118 0.105284 +228.1258 0.114793 +241.1334 18.142756 +243.1491 10.257128 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000000048254 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0877 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +50.015 0.290359 +51.0228 0.488028 +53.0386 0.88704 +63.0227 0.120851 +75.0228 0.156414 +77.0385 2.727794 +81.0334 0.186659 +95.0491 4.07581 +103.0541 0.27639 +105.0447 2.28346 +115.0541 0.611638 +116.0495 0.183037 +125.0384 0.333974 +127.0542 1.34119 +130.04 0.199054 +139.0542 4.85035 +140.0494 3.325238 +141.0694 0.334927 +145.0648 1.660624 +149.0383 0.23996 +150.0464 3.064277 +151.0542 44.622089 +152.0493 0.612442 +152.062 4.550659 +153.0698 1.578146 +154.0651 0.233902 +155.0493 1.274218 +155.0602 3.063795 +163.054 0.19332 +164.0495 0.410752 +164.0623 0.152501 +165.0574 0.720189 +165.0699 0.697599 +166.0651 1.825019 +167.0491 0.162754 +167.073 0.314142 +168.057 0.350488 +169.0647 100 +170.06 2.479688 +175.042 0.143655 +176.0492 0.718389 +177.0573 52.661087 +178.065 43.00084 +179.0603 45.931412 +180.0559 0.67874 +180.0806 6.142044 +183.0678 0.215765 +183.0804 0.99306 +191.0602 1.199964 +192.068 4.020111 +193.0758 0.281122 +194.06 2.651258 +196.0756 7.435358 +204.0557 2.345884 +206.06 2.640363 +206.0711 1.182214 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +63.9948 0.774284 +65.0385 0.127105 +74.0237 0.11201 +78.0464 0.713557 +82.945 35.554086 +90.0463 0.443396 +91.0542 2.173278 +92.0494 0.374648 +92.062 1.09084 +95.049 0.270005 +102.0462 0.544376 +103.0542 1.325216 +104.0621 0.852177 +105.0335 0.386129 +106.0413 0.465958 +106.065 0.503552 +107.0492 0.304065 +107.0729 0.317269 +109.9557 0.329345 +115.0542 3.194705 +117.0572 2.564197 +118.0412 0.721821 +118.0651 6.946829 +119.0729 20.419188 +120.0569 3.283025 +121.0523 0.470709 +122.06 0.397723 +125.0151 0.320561 +127.9664 1.291376 +128.062 1.573182 +129.0573 0.390334 +130.0651 4.411749 +131.0367 0.309798 +131.0492 1.84516 +131.0729 2.640083 +132.057 7.059455 +133.0285 0.511314 +134.0601 1.478352 +135.0678 0.265272 +136.0392 0.325797 +136.0756 0.382364 +137.0153 0.477138 +138.0231 1.808164 +138.0549 0.359655 +139.9665 0.124803 +142.0653 0.834939 +145.0522 2.482128 +145.0647 0.816359 +146.0601 2.683989 +147.0551 0.131024 +148.0391 0.445264 +148.0631 3.070621 +149.0154 1.395296 +149.0472 2.921085 +150.0231 2.882076 +151.0628 4.956154 +154.0179 0.387185 +155.0606 0.625703 +157.0523 0.141991 +158.0601 0.42626 +160.0629 0.244477 +161.0473 0.579393 +162.0547 0.144589 +163.031 1.808181 +164.0262 8.079982 +164.058 3.15991 +165.0659 100 +166.0497 0.487052 +170.06 4.759829 +171.0678 0.104027 +175.0502 0.378459 +177.0216 0.100825 +177.0339 0.224653 +177.0419 2.00019 +177.0659 0.989598 +179.0133 0.470718 +184.0161 0.412143 +192.0212 0.153159 +193.0291 0.277997 +194.0367 0.280048 +206.0368 3.46428 +211.0269 0.296299 +227.9977 4.85463 +229.0057 3.57472 +239.9981 0.773826 +241.0054 0.667794 +256.004 0.344007 +257.9958 25.893404 +258.0081 1.417265 +259.9877 0.283753 +269.9959 0.424687 +274.9985 1.990561 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003020000065134809 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9746 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +50.0036 4.313985 +63.9625 19.422532 +65.0146 2.377519 +65.9986 1.522273 +70.9462 14.239899 +71.0052 16.024075 +74.0037 8.178534 +76.9704 19.010153 +78.986 6.548194 +80.0143 6.358014 +82.0411 12.574142 +87 8.768688 +88.0067 4.617956 +88.0193 6.157576 +89.0146 3.312324 +89.9986 2.561646 +90.035 0.79961 +91.0113 1.587081 +98.0037 0.913971 +100.0067 23.069021 +101.0145 15.436003 +108.0203 0.934821 +112.0068 4.882446 +113.0146 1.97243 +114.0099 2.057548 +114.0223 0.432913 +115.0177 0.690733 +115.0302 0.555268 +116.0255 0.774112 +117.046 5.058676 +119.0052 1.598718 +121.9804 0.432751 +123.9961 3.239009 +124.0068 0.405982 +126.0098 25.098479 +127.9911 0.9101 +128.0266 16.349365 +131.0052 2.143527 +134.9756 9.644818 +139.0175 0.512921 +140.0255 9.55395 +142.041 2.467075 +145.0081 0.588757 +146.0159 0.937905 +146.9755 1.607959 +147.9958 0.693694 +148.0328 1.473645 +148.9914 2.814523 +151.0069 8.315181 +152.0147 8.037205 +153.0226 19.408966 +155.0364 0.629494 +157.9571 1.759492 +160.9787 0.71543 +161.9866 6.251672 +162.9704 0.45146 +163.9782 2.389972 +164.9861 8.039513 +165.0207 1.882652 +166.9818 11.925641 +168.0204 2.222679 +171.9603 3.683109 +173.9863 0.661117 +175.0186 0.559891 +176.0022 5.058396 +176.9861 0.928853 +177.9814 2.205117 +178.0176 1.614559 +179.9427 0.58903 +179.9972 3.355529 +182.9521 4.062167 +185.0261 0.420874 +185.9513 0.477999 +189.9815 17.691257 +196.9555 1.948429 +198.9472 100 +199.9546 0.733127 +200.963 5.331748 +202.9814 0.853046 +203.9974 3.256872 +212.9625 2.743541 +225.9583 6.2398 +231.0001 1.732018 +239.9739 3.299788 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03502800001342621 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.127 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +81.0346 0.194369 +92.0506 100 +111.0007 16.992095 +126.0118 0.408008 +154.9906 0.978033 +183.0116 0.249796 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1121 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +63.0228 0.177223 +65.0386 5.629055 +68.0495 0.453012 +91.0543 100 +128.0621 0.894991 +129.0698 0.282209 +130.0651 0.10232 +144.0808 0.362108 +145.0649 0.126022 +155.0605 0.113649 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0151 0.116674 +51.0229 0.134644 +53.0386 1.849533 +55.0179 0.118759 +65.0385 0.217457 +66.0338 0.102113 +66.0464 0.499052 +67.0417 0.288452 +77.0385 4.948382 +78.0338 0.543494 +78.0464 0.30981 +79.0542 34.743047 +80.0494 0.885399 +81.0334 0.226869 +89.0385 0.38105 +91.0416 0.114197 +94.0414 0.126072 +95.0491 7.262306 +96.0444 0.910624 +104.0494 0.236542 +105.0448 3.571568 +106.0651 14.07706 +134.0712 100 + +# SampleName = N-(2,4-dimethylphenyl)formamide +# InChI = InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) +# InChIKey = JOFDPSBOUCXJCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03997199999616896 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0913 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010100001010000001000000101000100001000011000001110111111000000000000000000000000000 +77.0384 0.125746 +79.0542 0.102466 +105.0699 9.292311 +106.0648 0.165193 +107.073 4.900212 +117.0573 1.870597 +122.0965 8.237325 +123.0804 11.795008 +132.0808 20.389716 +133.076 0.496147 +150.0914 100 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +57.0346 5.920811 +69.0346 0.25439 +81.0346 0.329442 +83.0139 0.523363 +93.0346 0.746814 +95.0504 0.101143 +108.0217 0.42639 +109.0659 0.462324 +117.0346 2.75453 +120.0215 0.16607 +123.0452 6.890842 +133.0658 0.289291 +135.0452 0.700261 +149.0607 2.153188 +159.045 0.432074 +161.0244 100 +174.0321 0.132321 +177.0556 8.105364 +183.0448 0.286404 +184.053 0.129886 +187.04 0.11897 +195.0452 1.257795 +199.0401 0.125943 +203.0344 0.44107 +206.0223 0.114257 +209.0611 0.448931 +211.04 3.855292 +211.0764 1.422546 +212.048 0.834571 +213.0557 2.661316 +215.0349 1.019889 +227.0713 0.518838 +235.0766 0.288545 +237.0556 0.507498 +239.0352 0.905056 +240.0428 62.012765 +251.0708 0.611292 +253.0507 0.541575 +253.0866 0.429647 +255.0662 2.072232 +261.056 0.136236 +269.082 0.756261 +279.066 1.542747 +297.0767 59.888072 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03582000005053487 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1305 +# NumPeaks = 191 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +58.0098 2.304917 +58.994 0.159874 +65.9985 1.439748 +68.9957 1.297546 +69.0346 12.193041 +75.0241 0.14973 +79.0001 1.074875 +79.019 0.313835 +81.0347 0.897299 +89.0035 0.182131 +91.0191 0.180917 +95.0138 1.081368 +97.0296 8.369718 +98.0174 1.476879 +102.035 0.175441 +103.019 1.600391 +106.006 0.663918 +106.0426 0.210551 +107.0139 4.473657 +107.0615 0.624962 +108.0217 11.762806 +109.0297 1.65054 +110.0171 0.219888 +116.0145 1.010923 +117.022 0.781155 +118.03 2.928928 +120.0092 0.202737 +120.0456 0.177485 +121.0296 2.469912 +122.0173 0.195519 +123.0089 2.132364 +125.0244 26.974551 +126.0122 1.129707 +130.0299 2.414204 +131.014 1.543975 +131.0377 3.343083 +132.0217 2.292072 +133.017 7.599643 +134.0247 0.62693 +135.0089 21.376316 +136.0166 2.454533 +137.072 0.93225 +138.0122 0.642015 +139.02 0.201975 +139.0877 2.41744 +142.0298 1.527631 +144.0093 0.259402 +144.0455 0.351222 +145.0096 1.964556 +145.0167 0.23053 +145.0297 0.242703 +146.0248 36.162532 +147.0326 0.328851 +147.0453 0.159836 +148.0165 0.261929 +148.0406 0.611114 +149.0045 0.259704 +150.0122 2.252671 +150.0322 0.236654 +151.0201 2.221544 +151.0274 2.058925 +152.0284 0.445689 +152.0354 1.549141 +154.0073 1.606915 +154.0298 0.371639 +158.0247 1.171831 +158.0616 0.162936 +159.0326 63.329366 +160.0164 4.290191 +160.0404 6.177332 +161.0054 0.214948 +161.0117 1.215078 +161.0245 2.324647 +161.0718 0.203084 +162.0197 0.690286 +162.0361 1.694723 +163.0276 0.647596 +164.0155 7.102922 +164.0354 0.418793 +165.0158 0.261785 +165.043 0.24388 +166.0069 0.198943 +170.0249 0.359858 +170.0611 0.938683 +171.0567 0.596444 +172.0405 4.438616 +173.0044 0.830942 +173.0119 2.584675 +173.0483 1.523271 +174.0196 12.631248 +175.0205 0.302363 +175.0273 1.873671 +176.0152 0.35712 +176.0351 0.92163 +176.9994 2.025709 +178.031 0.303449 +178.0508 0.612706 +179.0827 18.377011 +181.011 0.310154 +183.0559 0.23713 +184.0404 2.045047 +185.0357 5.475258 +186.0198 6.345231 +186.0435 3.324906 +186.056 5.286663 +187.0148 3.945682 +187.0275 3.249687 +187.0514 0.829034 +188.0157 0.29608 +188.0354 2.319383 +189.0429 0.24437 +190.0672 0.18821 +192.0104 100 +193.0103 1.313286 +193.0184 0.573493 +194.0257 0.308442 +197.0056 0.250683 +197.0481 1.885595 +198.0436 0.708855 +198.0561 1.339352 +198.0925 0.603723 +199.0513 2.462385 +199.0639 0.625972 +199.0885 0.261363 +200.0353 0.910355 +200.0718 6.494456 +202.0069 1.773788 +202.031 1.643209 +202.0505 0.264946 +202.0877 0.301269 +203.0151 0.169083 +206.0259 5.987417 +207.0336 0.348673 +212.0357 0.2355 +212.0608 0.25818 +212.0717 2.97336 +213.0306 6.212713 +213.067 1.912914 +213.1034 0.597764 +214.0385 2.29042 +214.0507 0.623732 +214.0871 1.253589 +215.0027 0.301556 +215.0461 1.416058 +215.0954 0.313676 +216.0103 0.30053 +216.0544 0.316761 +216.0662 0.319891 +218.0821 0.297747 +223.0512 0.654988 +223.0875 0.892193 +224.0592 2.373529 +224.0705 0.30501 +225.1036 0.89935 +226.0501 0.364104 +227.0465 5.393266 +227.0589 0.720357 +228.0669 1.545393 +228.0904 0.877613 +230.0257 0.363312 +230.082 1.675505 +231.0906 0.351177 +233.9976 0.846064 +235.0087 1.444741 +237.0668 0.603376 +238.075 0.759275 +240.0542 0.849911 +241.0623 1.923963 +241.0983 17.825028 +242.07 0.545624 +242.0825 1.063787 +243.0898 1.341132 +250.02 0.204321 +250.0324 0.200595 +251.083 2.392452 +252.0906 1.606772 +253.0982 3.380002 +255.0778 0.587552 +256.0229 0.312945 +257.0934 0.160568 +265.0982 0.929263 +269.0933 29.989197 +270.1012 80.256281 +273.1048 1.760823 +285.1051 0.642256 +289.0999 1.736477 +290.1073 2.599156 +293.0925 0.308223 +310.1136 0.571313 +313.0995 0.352497 +333.1058 0.723064 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0564 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +138.9832 0.403751 +155.9858 0.213068 +166.9779 1.233222 +167.9858 1.906394 +174.9596 1.126699 +180.9937 0.346106 +182.9726 0.463834 +185.0847 0.737456 +192.9936 0.220723 +194.0013 0.246069 +195.0093 1.386981 +200.0719 0.101626 +207.0092 0.249286 +208.0171 0.309026 +212.0718 0.36261 +213.0796 1.006461 +220.0171 0.361276 +221.0249 5.506176 +228.1031 0.536173 +248.0484 2.470517 +249.0563 24.977908 +264.0797 100 +300.0564 4.140121 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1121 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +56.0496 0.115017 +65.0386 0.970445 +68.0495 1.037091 +89.0386 0.102778 +91.0542 100 +128.062 0.731651 +129.0699 1.231253 +131.0855 0.280902 +144.0808 0.203095 +145.0648 0.116463 +145.0886 0.227422 +160.112 0.759085 + +# SampleName = 2-Imidazolidinethione +# InChI = InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) +# InChIKey = PDQAZBWRQCGBEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045192000001748056 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0324 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000100000000001011101110000101100001000100010100001100000111110000010010000011000100001101101011010010001000000000000000000000000000 +55.0291 0.247988 +56.9794 0.198075 +57.9872 0.769316 +58.0526 0.40987 +58.995 33.567563 +59.9903 70.120511 +69.0447 4.847381 +70.0525 9.190867 +74.006 1.24644 +76.0215 4.038182 +83.9903 4.474647 +85.0397 2.108154 +86.0059 93.164716 +103.0325 100 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0564 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +103.0064 2.454071 +120.0091 1.060902 +132.0092 1.563412 +138.9831 19.663792 +154.9778 1.432387 +155.9858 10.143517 +157.0531 3.623732 +159.0325 1.913506 +161.0486 0.498974 +166.9779 9.727883 +167.9857 12.298269 +168.0818 0.729593 +170.0255 0.518012 +172.0402 0.732507 +174.9596 6.343757 +180.9937 22.536157 +182.9728 2.468227 +184.0404 3.600461 +184.0767 5.785412 +185.0482 5.280222 +185.0846 11.579672 +191.986 2.476966 +192.9936 15.359102 +194.0014 17.541331 +195.0093 15.492752 +198.0559 0.760606 +200.0719 2.114843 +200.1082 2.742051 +203.0952 1.63287 +206.0012 0.491855 +207.0091 4.166356 +208.0171 9.500341 +212.0717 16.070307 +213.0796 11.555943 +216.0666 0.862328 +220.017 35.467543 +221.0248 69.713289 +228.1032 2.154151 +234.0324 4.565283 +248.0484 100 +249.0562 69.247584 +264.0797 39.744681 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0717 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +115.0553 1.686274 +143.0502 100 +145.0291 0.200923 +168.0455 2.530781 +182.0613 0.48822 + +# SampleName = Nafcillin +# InChI = InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 +# InChIKey = GPXLMGHLHQJAGZ-JTDSTZFVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.033196000003954396 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1177 +# NumPeaks = 16 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000000000000001000000010001101010100110010011100010001000110111001011111011100010100111111111110111011111111111111000000000000000000000000000 +56.9804 4.497704 +57.9757 8.132441 +60.9754 1.860982 +61.0118 0.271509 +65.9986 1.552422 +70.9836 5.758121 +71.9914 4.757197 +72.9993 100 +74.0071 3.514472 +99.9864 1.367275 +115.0553 29.280595 +140.0506 2.9013 +143.0502 35.428815 +166.0661 0.665892 +168.0454 4.912707 +194.061 0.709496 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017159999998739295 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9936 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +92.0495 0.15541 +109.0106 0.143409 +124.0216 0.12375 +135.0137 0.167714 +136.0217 0.204688 +167.9935 100 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01014399998666704 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.0709 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +55.0543 0.557714 +69.0699 0.36229 +97.1011 32.668291 +125.096 0.260701 +142.0055 1.891459 +143.0131 0.740167 +177.9821 2.014732 +284.0605 0.134645 +302.0708 100 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01014399998666704 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.0709 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +53.0387 0.172661 +55.0542 1.51191 +69.0699 2.172293 +97.1012 100 +125.0961 0.213283 +142.0055 4.648355 +143.0133 5.236611 +177.9821 4.142897 +284.0607 0.251422 +302.0709 18.554444 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0151 1.543836 +51.0104 0.288514 +51.023 1.584936 +52.0182 13.875114 +53.0022 0.418599 +53.0386 4.751101 +54.0465 9.303054 +55.0179 0.147076 +61.0074 0.326598 +62.0151 1.91414 +63.023 63.940197 +64.0308 69.535903 +65.026 26.815773 +67.9893 0.170699 +76.0182 3.121469 +77.0386 3.008112 +78.0464 7.25967 +79.0416 0.476642 +80.0258 0.146694 +80.0495 1.02765 +81.0336 2.253708 +82.0414 0.41327 +90.0339 1.569248 +91.0417 100 +92.0369 2.835065 +95.0492 4.459172 +105.0448 3.189144 +119.0479 8.158516 +136.0507 1.3101 + +# SampleName = Pyridate +# InChI = InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +# InChIKey = JTZCTMAVMHRNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047343999938220804 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.1242 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010010000000000000001000001100000110110000100111000111110101101111111000010011000111101001011111101111111000000000000000000000000000 +50.0152 40.698513 +51.023 100 +52.0183 0.866938 +52.0308 1.23667 +53.0023 7.009994 +53.0386 8.23035 +53.9975 2.498573 +55.0543 0.365645 +60.984 0.331879 +61.9793 22.147489 +62.0152 1.191625 +62.9633 3.0889 +63.0229 5.945359 +65.0022 2.705643 +65.0386 3.235034 +66.0101 0.927135 +66.0465 0.233073 +67.0053 0.310192 +67.0542 0.213862 +68.0131 72.672353 +72.9839 0.433248 +74.0151 14.886904 +75.023 3.431501 +76.0308 6.154956 +77.0386 18.41147 +78.0085 0.265236 +81.0335 1.177767 +85.9793 0.436206 +86.0151 3.353933 +86.9633 2.346437 +87.023 4.912185 +89.0386 6.043469 +90.0465 0.556488 +91.0543 0.303239 +94.0414 0.390658 +95.0492 22.750803 +98.0152 8.448188 +99.0229 1.041978 +100.0309 2.396614 +104.0496 2.844653 +105.0448 13.568298 +111.0229 0.429871 +115.0542 3.24854 +126.0465 6.888644 + +# SampleName = Famoxadone +# InChI = InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 +# InChIKey = PCCSBWNGDMYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1339 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001001001001000000010000010010111100000000100010110001001111111100000101110010111110101110101111111111000000000000000000000000000 +65.0386 18.538008 +72.0444 2.44086 +89.0709 2.530591 +91.0543 2.317394 +92.0495 94.480066 +93.0573 76.717736 +95.0489 1.808385 +102.0464 2.023188 +107.0604 55.527277 +133.0757 9.253055 +145.052 3.828589 +146.0601 34.382717 +152.0616 1.983027 +161.0708 2.286872 +165.07 3.420555 +167.0856 2.763065 +168.0807 1.877461 +169.0885 4.036966 +193.0884 16.350505 +195.0805 100 +209.107 7.990169 +210.0673 1.814581 +210.1149 2.348835 +224.0705 11.080716 +237.1027 2.588423 +238.0858 8.150812 +286.1227 3.382001 +303.149 3.915336 + +# SampleName = 1-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H +# InChIKey = ASOKPJOREAFHNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000100000000000010001110001010110010000000000111100011001000000010001001110111100100000010100111000101000001000011111000000000000000000000000000 +50.0151 0.309536 +51.023 0.253764 +52.0182 1.592276 +53.0386 5.000467 +54.0339 0.3484 +54.0465 2.81041 +62.0151 0.2568 +63.023 7.44845 +64.0308 16.269064 +65.026 4.702268 +65.0386 0.283815 +76.0182 0.257086 +77.0386 1.330732 +78.0464 4.902138 +79.0417 0.302607 +80.0495 2.560216 +81.0336 1.144776 +90.034 0.858976 +91.0417 100 +92.0369 0.93674 +95.0492 2.247041 +105.0448 1.574978 +106.0526 0.216233 +108.0445 0.171809 +119.0479 13.003282 +136.0507 10.359526 + +# SampleName = 2-Imidazolidinethione +# InChI = InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) +# InChIKey = PDQAZBWRQCGBEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045192000001748056 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0324 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000100000000001011101110000101100001000100010100001100000111110000010010000011000100001101101011010010001000000000000000000000000000 +58.995 1.240486 +59.0604 0.1944 +59.9902 1.346994 +69.0447 1.107084 +70.0525 0.253605 +76.0215 1.394465 +86.0059 11.146393 +103.0324 100 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03502800001342621 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.127 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +81.0346 0.164587 +83.0503 0.198928 +92.0506 90.841806 +102.0348 0.151779 +111.0007 100 +118.03 1.562683 +126.0117 3.21386 +135.9959 0.208463 +151.9909 0.570921 +154.9906 5.27862 +170.0975 0.196566 +183.0119 0.153215 +186.0926 0.17081 + +# SampleName = 1H-Benzotriazole, 4(or 5)-methyl- +# InChI = InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = CMGDVUCDZOBDNL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +50.0151 0.655637 +51.0228 0.70448 +53.0386 8.762282 +54.0338 0.255856 +55.0179 0.570293 +63.0229 0.221034 +65.0385 0.873896 +66.0339 0.38969 +66.0464 2.11827 +67.0416 1.729323 +77.0385 24.663463 +78.0338 2.170217 +78.0464 1.015195 +79.0542 91.657253 +80.0494 2.933458 +81.0335 1.100711 +89.0386 1.549605 +91.0417 0.673013 +94.0414 0.436976 +95.0491 34.689186 +96.0444 3.162983 +104.0495 0.533996 +105.0447 17.467064 +106.0651 27.626014 +134.0712 100 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003020000065134809 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9746 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +50.0036 0.228567 +63.9625 4.589386 +65.0084 0.404814 +65.0146 0.313552 +65.9986 0.115741 +70.9462 0.789643 +71.0052 2.971197 +74.0039 0.425938 +76.9704 9.730829 +78.986 1.019102 +80.0144 0.163867 +82.0411 1.487931 +87.0001 0.952917 +88.0068 0.223181 +89.9987 0.140879 +91.0114 3.130013 +100.0067 3.987797 +101.0145 1.922239 +105.0269 0.441269 +106.0349 0.132222 +112.007 0.138048 +114.0099 0.169233 +114.0225 0.21101 +115.0178 0.141604 +120.0092 0.120818 +121.9804 0.147086 +123.9962 0.105754 +126.0098 2.509793 +128.0266 4.29802 +136.9914 0.524571 +139.0178 0.516508 +140.0256 2.160134 +142.0412 0.19904 +146.0162 2.077946 +146.9757 0.171324 +148.0329 6.673658 +148.9912 0.773346 +153.0226 2.524514 +156.0447 0.396115 +157.9572 0.732683 +161.9866 1.047136 +162.9943 0.517954 +163.9786 1.141334 +164.9861 2.510555 +165.0206 0.670014 +166.9818 5.665777 +168.0206 0.617362 +168.9977 0.105934 +171.024 0.600177 +171.9602 11.828393 +173.9868 0.103946 +174.011 1.229024 +174.0307 0.454929 +175.0188 0.583671 +176.0021 1.045503 +176.9863 0.473451 +177.0102 1.28209 +177.9816 0.51568 +178.0179 2.39002 +178.9893 0.73125 +179.9427 0.765742 +179.9972 2.130667 +180.985 0.951111 +181.993 0.193719 +182.9521 1.50916 +184.0393 1.486611 +185.0275 0.122007 +185.9517 0.175525 +189.9815 12.482927 +190.9897 0.225425 +192.9813 0.11796 +195.0315 0.149341 +195.9602 0.19565 +196.9554 1.947704 +198.9473 100 +199.955 20.500578 +200.9629 6.314422 +201.9507 0.62985 +202.9816 1.174339 +202.9898 0.16523 +203.9971 3.423808 +207.0007 0.395686 +208.9798 2.120852 +209.9878 1.485957 +211.9677 0.893456 +212.9629 4.60895 +213.9947 2.254295 +215.9748 0.494998 +218.9534 0.915076 +219.9612 0.209075 +220.0161 0.513923 +221.0237 6.989693 +224.9503 0.790402 +225.9582 29.018335 +228.9924 0.232105 +231 14.415423 +239.9738 26.716087 +240.9819 0.226461 +244.9564 1.501903 +251.0136 0.126878 +255.9951 2.424193 +257.0004 0.835342 +266.9846 1.168131 +270.0124 1.470967 +271.0203 1.066778 +278.9784 1.145869 +286.9908 0.581274 +299.0011 3.357706 +304.9819 1.189921 +305.9892 2.576139 +306.9972 18.098647 +334.9782 0.51847 +384.9756 0.104504 + +# SampleName = Sulfentrazon +# InChI = InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +# InChIKey = OORLZFUTLGXMEF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.003020000065134809 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9746 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000000000011000110001000000001100100101110000101000101011111010101100001111100001100110010100001011110100100100111110000111010111100101011111111000000000000000000000000000 +50.0036 1.049166 +63.9625 6.680411 +65.0146 0.304708 +65.9986 0.562923 +70.9462 4.639051 +71.0052 7.677069 +74.0037 1.469191 +76.9704 10.728604 +78.986 1.935424 +79.9575 0.200098 +80.0142 1.089409 +82.0411 4.084201 +87 2.865997 +87.0114 0.168271 +88.0068 1.025275 +88.0193 0.681315 +89.0148 0.550551 +89.9986 0.897032 +90.01 0.210848 +91.0112 1.873433 +98.0037 0.195303 +100.0067 8.560585 +101.0145 5.017043 +108.0203 0.574655 +112.0069 0.846891 +113.0147 0.273946 +114.0099 0.565249 +114.0224 0.155811 +115.0178 0.668495 +116.0255 0.201525 +117.046 0.299392 +119.0052 0.587074 +121.9805 0.32448 +123.9959 1.213505 +124.0066 0.194053 +126.0099 9.398898 +127.9911 0.803124 +128.0266 10.080921 +134.9756 2.929117 +136.9912 0.672199 +139.0176 0.648265 +140.0255 4.453359 +142.0411 0.790527 +145.0081 0.521331 +146.0162 1.176391 +146.9757 0.542799 +148.0329 3.70185 +148.9913 1.306053 +151.0068 0.776545 +152.0147 3.51245 +153.0227 10.276062 +155.0363 0.165053 +156.0444 0.238349 +157.957 0.703084 +160.9787 0.536135 +161.9866 2.549946 +162.9704 0.323471 +163.9784 2.074726 +164.9861 4.628106 +165.0209 1.289401 +166.9819 6.917091 +168.0206 1.219165 +168.9976 0.142185 +171.024 0.724332 +171.9602 7.2083 +173.9861 0.330026 +174.011 0.797129 +174.031 0.558036 +176.0022 2.334789 +177.0101 1.041325 +177.9815 1.200681 +178.0179 2.586701 +178.9894 0.203552 +179.9426 0.582753 +179.9972 2.6975 +180.9852 0.77196 +182.9522 1.972522 +182.9769 0.761952 +184.0394 0.322824 +185.0266 0.217299 +188.9739 0.206674 +189.9815 16.808344 +196.9553 1.831317 +198.9473 100 +199.9551 5.631443 +200.963 5.971842 +202.9813 1.839914 +203.9969 3.185379 +208.9798 0.709681 +209.9877 0.260987 +212.9629 3.914063 +215.9759 0.62521 +221.0239 1.751406 +225.9582 13.075693 +228.9912 0.133147 +231 7.258652 +238.9656 0.174711 +239.9737 8.925086 +255.9951 0.25846 +306.9971 0.338765 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0025920000155110756 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0717 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +115.0554 4.516631 +143.0502 100 +145.0295 0.214011 +168.0455 5.591358 + +# SampleName = 2-Imidazolidinethione +# InChI = InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) +# InChIKey = PDQAZBWRQCGBEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045192000001748056 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0324 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000100000000001011101110000101100001000100010100001100000111110000010010000011000100001101101011010010001000000000000000000000000000 +56.9793 1.35938 +57.9872 1.722867 +58.0525 0.376718 +58.995 29.805965 +59.9902 100 +69.0447 2.516048 +70.0525 7.322585 +74.0058 1.759877 +76.0215 0.897051 +83.9902 4.999972 +85.0396 1.437444 +86.0059 44.748022 +103.0324 16.619644 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.1121 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +63.0228 0.125979 +65.0386 2.113734 +68.0495 0.682124 +91.0543 100 +128.0621 0.863775 +129.0699 0.686939 +144.0807 0.30963 +145.0649 0.102989 +145.0886 0.127072 +155.0603 0.126524 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017159999998739295 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9936 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +92.0494 0.12538 +109.0106 0.116151 +124.0215 0.129946 +135.0136 0.244653 +136.0216 0.187579 +167.9935 100 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0736 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +195.0676 0.100139 +244.0564 0.162388 +263.0562 0.122111 +264.063 100 +282.0734 19.710124 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0863 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +58.0288 0.244564 +91.0539 0.126571 +115.0538 0.225456 +117.0698 0.773794 +127.0541 0.171485 +145.0649 100 +155.0605 0.2737 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 272 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +51.0228 0.139497 +53.0023 0.200851 +53.0385 1.035245 +55.0178 5.87332 +55.0542 4.390472 +57.0335 0.708436 +57.0699 0.460163 +61.0284 0.208214 +65.0385 0.955776 +67.0542 8.335165 +69.0335 2.826773 +69.0699 5.88127 +71.0491 1.780097 +75.044 0.230732 +77.0384 1.426477 +79.0542 16.301558 +81.0335 1.945441 +81.0699 18.318725 +83.0491 15.351004 +85.0648 0.576984 +91.0542 16.946123 +93.0699 39.953301 +95.0491 5.602197 +95.0855 9.69182 +97.0648 24.417037 +99.0441 0.576712 +103.0542 1.44041 +105.0699 49.04501 +106.0777 0.168747 +107.0491 5.845577 +107.0855 33.498474 +108.0568 0.134926 +109.0648 6.106806 +109.1011 1.459887 +111.0441 0.550594 +111.0804 1.248542 +115.0541 1.64064 +116.0622 0.53672 +117.0699 12.3709 +118.0777 0.192876 +119.0856 22.764623 +120.0934 0.134671 +121.0648 53.521744 +121.1012 14.107588 +123.0804 10.486914 +125.0599 0.683689 +125.0961 0.138719 +127.0537 0.126854 +128.0619 2.625573 +129.0698 6.166162 +130.0778 3.606129 +131.0855 13.787876 +132.0569 0.446376 +132.0935 0.136018 +133.0648 5.073785 +133.1012 10.191498 +134.0727 0.461779 +135.0804 11.572323 +135.1168 8.725953 +137.0597 0.783075 +137.0961 1.417104 +139.0753 2.378116 +141.0698 2.663365 +142.0777 2.933345 +143.0856 15.49062 +144.0571 0.609958 +144.0932 0.747147 +145.0648 3.674468 +145.1012 33.397754 +146.0726 0.68584 +146.109 0.415589 +147.0804 12.869791 +147.1168 2.912236 +148.0882 9.10041 +149.0961 3.963453 +151.0753 0.834245 +152.0619 0.232286 +153.0698 0.910524 +154.0779 1.056413 +155.0855 7.375749 +156.0934 1.547985 +157.0649 1.958491 +157.1012 9.433158 +158.0726 0.990006 +158.109 0.514302 +159.0804 7.883557 +159.1168 5.516535 +160.0884 0.623454 +160.1247 0.144069 +161.0596 0.559886 +161.0961 8.668263 +161.1327 0.969555 +162.1039 0.832823 +163.1117 100 +165.0698 1.78798 +165.0911 0.48687 +166.0775 1.016653 +167.0855 2.445057 +168.0933 2.048572 +169.0649 0.399773 +169.1012 7.178433 +170.0727 0.543771 +170.1088 0.859042 +171.0804 4.025868 +171.1168 5.675624 +172.0883 0.633554 +173.0961 5.946205 +173.1326 1.584327 +174.1039 1.516635 +175.0753 0.872955 +175.1119 3.428534 +176.1195 0.462719 +177.091 0.946339 +178.0776 0.580807 +179.0856 2.620881 +179.1066 0.202379 +180.0933 1.653541 +181.1011 6.553103 +182.0725 0.401364 +182.109 2.054136 +183.0806 1.556396 +183.1168 8.821374 +184.0885 0.906855 +184.1248 0.989209 +185.0961 4.196227 +185.1325 4.071687 +186.104 0.475184 +186.1403 0.662102 +187.0754 0.675484 +187.1118 3.235406 +187.1479 0.385066 +188.1196 0.449884 +189.0911 1.800133 +189.1273 3.516691 +190.0778 0.133813 +191.0854 0.703428 +191.1064 0.522264 +192.0935 1.149536 +193.1012 3.656379 +194.1091 1.709102 +195.0805 0.951997 +195.1168 6.343277 +196.0885 0.714513 +196.1244 1.117602 +197.0961 2.994746 +197.1325 5.664469 +198.1038 0.569137 +198.1405 0.432449 +199.1118 3.989572 +199.148 2.225303 +200.1197 0.445885 +200.1562 0.406008 +201.0911 0.641021 +201.1274 1.634434 +202.1352 0.463083 +203.0856 0.38508 +203.1067 0.606659 +203.1432 0.830947 +204.0939 0.554974 +205.1012 1.575279 +206.1091 2.133878 +207.0807 0.207788 +207.1168 2.719601 +208.0883 0.727605 +208.1248 1.385917 +209.0963 1.780682 +209.1326 4.312301 +210.1041 0.868472 +210.1401 0.664241 +211.1118 2.790533 +211.1481 2.154994 +212.1195 0.729893 +212.1556 0.134412 +213.0908 0.34479 +213.1274 2.509343 +213.1639 0.860953 +214.1356 0.648076 +215.1069 0.338902 +215.143 1.087645 +216.0939 0.120362 +217.1014 0.682148 +217.1223 0.228859 +218.109 0.726264 +219.0804 0.143124 +219.117 1.425508 +220.1248 0.590477 +221.0962 0.61783 +221.1326 2.761693 +222.1044 0.361893 +222.1409 0.683772 +223.1118 2.380733 +223.1482 2.589925 +224.1198 1.073503 +224.1561 0.624778 +225.1274 3.939471 +225.1639 2.087495 +226.1352 2.446963 +227.107 0.425911 +227.1431 2.715339 +228.1513 0.208605 +229.1011 0.17106 +229.1226 0.499362 +229.159 0.518664 +231.1165 0.471476 +232.1244 0.900085 +233.0959 0.144243 +233.1323 1.01479 +234.1037 0.141452 +234.1409 0.406561 +235.1117 0.540738 +235.1481 0.877638 +236.1197 0.427882 +236.1551 0.150817 +237.1274 2.011385 +237.1637 1.361628 +238.1353 0.631622 +238.172 0.161594 +239.1431 3.018043 +239.1795 0.618047 +240.151 1.343106 +241.1224 0.756592 +241.1587 8.181137 +242.1666 3.360623 +243.138 4.459024 +243.1739 0.684159 +244.1449 0.182915 +245.1328 0.120689 +246.1401 0.41805 +247.1123 0.124173 +247.1485 0.577392 +248.1187 0.132588 +249.1277 0.934792 +249.1639 0.521426 +250.1353 0.543375 +251.1065 0.17922 +251.1431 2.179335 +251.1796 0.132988 +252.1506 0.773608 +253.1586 1.500809 +254.1302 0.500449 +254.1665 0.143991 +255.1378 0.599609 +255.1744 1.919894 +256.1822 2.068179 +257.1537 1.102771 +257.1902 0.185577 +258.1615 12.71592 +261.1637 0.148981 +263.1433 0.221182 +264.1507 0.117566 +265.1589 1.494099 +266.1666 0.660509 +267.138 0.564469 +267.1743 0.849628 +268.146 0.185615 +269.1536 6.188353 +270.1619 0.221957 +271.1696 0.429178 +274.1343 0.102874 +279.1746 0.217475 +281.1532 0.538966 +282.1618 0.111687 +283.1692 0.741505 +284.1771 3.761994 +285.1481 0.462429 +287.1644 0.136409 +295.1695 0.182294 +299.1644 1.010149 +300.1717 0.479058 +301.1791 0.166589 +303.1593 0.10702 +313.1786 0.108896 + +# SampleName = Valsartan acid +# InChI = InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) +# InChIKey = USAWIVMZUYOXCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000000048254 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0877 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010001100001010110010000000000101000000000000000000000001111111000110000010100101100101100101101011111000000000000000000000000000 +51.0229 0.156655 +53.0385 0.351605 +77.0384 1.017694 +95.0491 1.567101 +105.0447 0.862175 +115.0542 0.391468 +127.0542 0.835513 +139.0542 4.128423 +140.0494 1.852815 +141.0698 0.1966 +145.0648 0.989465 +150.0459 0.48313 +151.0542 25.980302 +152.0496 0.192364 +152.062 1.521313 +153.0698 1.003123 +154.0652 0.181762 +155.0493 0.779715 +155.0603 1.57027 +164.0618 0.226647 +165.0573 0.329283 +165.0699 0.562402 +166.0651 4.635145 +167.0729 0.390778 +168.0568 0.295893 +168.0807 0.239962 +169.0648 52.601422 +170.06 1.160138 +176.0496 0.356422 +177.0573 23.846419 +178.065 100 +179.0603 31.08507 +180.0806 9.595729 +183.0802 0.413223 +184.0756 0.476449 +191.0604 0.506683 +192.0681 5.781293 +193.0759 0.549088 +194.06 1.197692 +194.0839 0.220335 +196.0757 28.088931 +204.0557 1.320885 +206.06 23.851198 +206.0711 7.719374 +224.0703 0.261329 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03582000005053487 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1305 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +58.0099 0.202137 +95.0139 0.284698 +108.0217 0.441276 +123.0088 0.443189 +125.0244 0.38227 +135.0088 1.485643 +136.0166 0.312199 +139.0877 1.253811 +146.0247 1.284947 +151.0201 0.916378 +151.0274 0.308361 +152.0354 0.213319 +159.0325 1.498447 +160.0162 0.272501 +160.0405 0.170013 +161.0242 0.142986 +161.0721 0.16301 +164.0155 0.417405 +171.0267 0.327714 +172.0406 0.185502 +174.0196 0.751107 +175.0275 0.163493 +179.0826 1.987985 +185.0342 0.291255 +186.0195 0.214777 +187.0275 0.316106 +188.0352 0.160533 +190.0249 0.220486 +192.0103 5.311422 +193.0104 0.176315 +194.0261 0.196021 +197.0055 0.134828 +199.0512 0.173122 +199.0889 2.39365 +200.0717 1.376584 +203.0148 0.143885 +206.0263 0.270706 +207.0336 0.190745 +210.037 0.152964 +213.0306 0.217158 +214.0491 0.152858 +227.0464 0.405354 +227.095 0.141777 +228.0666 0.202367 +229.0745 0.146905 +230.0257 0.135649 +230.0434 0.250798 +230.0821 0.206462 +231.0899 0.223588 +233.0697 0.150105 +235.0088 0.165836 +241.0983 0.880137 +242.0819 0.193041 +242.1066 0.636356 +243.0273 0.309003 +243.0899 0.696847 +246.101 0.180759 +249.0181 0.923213 +251.0828 0.18773 +252.0905 0.722754 +253.0983 0.510909 +255.0151 0.144325 +257.0307 0.597305 +265.0985 0.331517 +269.0936 2.814903 +270.1011 100 +275.0211 0.764518 +285.1049 0.217641 +289.0992 0.253857 +290.1073 30.220635 +293.0931 0.422064 +302.0905 0.35439 +305.1106 0.264631 +310.1136 2.824814 +313.0996 1.962691 +333.1057 4.421968 +353.1119 4.755257 +373.1185 0.479644 + +# SampleName = Pyridate +# InChI = InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 +# InChIKey = JTZCTMAVMHRNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047343999938220804 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.1242 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000010010000000000000001000001100000110110000100111000111110101101111111000010011000111101001011111101111111000000000000000000000000000 +50.0151 1.395546 +51.023 2.651891 +53.0022 2.259897 +53.0386 14.013034 +53.9975 0.565939 +55.0179 1.198855 +55.0543 2.61499 +57.0699 15.153545 +60.984 0.160463 +61.0106 0.119283 +61.9792 10.719729 +62.9632 0.127409 +65.0022 0.118282 +65.0386 0.104097 +67.0543 0.113091 +68.0131 100 +68.9972 0.163046 +69.0699 2.880707 +71.0855 1.556385 +75.9949 0.630144 +77.0386 21.201049 +81.0335 1.574807 +89.0386 0.531564 +91.0544 0.657571 +94.0413 0.915621 +95.0492 53.29076 +103.9898 8.79084 +104.0495 44.564056 +105.0448 29.667179 +106.0419 0.159224 +109.0647 0.17134 +115.0543 3.626713 +116.0495 2.561052 +116.062 0.630128 +117.0573 1.148611 +118.065 0.429792 +125.0153 0.535682 +125.0386 0.197028 +126.0465 21.00635 +138.0106 4.181268 +140.0263 1.082142 +143.0604 2.434608 +144.0444 0.449713 +144.057 0.111215 +144.0682 1.381752 +152.0262 0.134046 +161.0154 1.76922 +171.0554 0.514816 +179.0371 3.977933 +205.0168 0.603717 +207.0321 13.351562 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0736 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +167.0726 0.172885 +195.0674 0.101644 +216.0618 0.112607 +244.057 0.554335 +263.0544 0.109858 +264.0629 100 +282.0736 0.493906 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) +# InChIKey = IPVQLZZIHOAWMC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001876000055744953 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.2384 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +56.0496 0.170015 +70.0651 0.151236 +72.0808 3.633266 +73.0648 0.142762 +74.0238 0.181416 +98.0965 8.700238 +100.1122 0.153002 +124.1122 0.64 +130.0864 0.125661 +144.1021 0.377726 +144.1385 0.618724 +168.1021 0.177973 +170.1179 16.446155 +172.1333 100 +295.202 10.723006 +369.2389 6.784271 + +# SampleName = Rivastigmine +# InChI = InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 +# InChIKey = XSVMFMHYUFZWBK-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010000000000110000001000000100000100010111101000011001100000000001001111000111011111111111111000000000000000000000000000 +58.0288 34.176186 +79.0543 0.796605 +84.0444 0.178127 +86.06 100 +91.0542 0.436524 +93.0698 2.068021 +95.0491 0.342792 +103.0544 0.506959 +105.0699 2.287463 +107.0855 0.353375 +114.0549 0.193019 +121.0648 2.032256 +121.1011 1.097985 +131.0855 0.308991 +135.0802 0.45895 +149.0597 0.395989 +149.0961 0.406831 +178.1225 0.228913 +206.1176 17.329451 + +# SampleName = Flecainide +# InChI = InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) +# InChIKey = DJBNUMBKLMJRSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03582000005053487 +# MSLevel = MS2 +# IonizedPrecursorMass = 413.1305 +# NumPeaks = 161 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000001001100100000011110000110100010110111110001110110001111010010011100111111101111011111011111000000000000000000000000000 +58.0098 0.973058 +65.9986 0.334885 +68.9957 0.467797 +69.0346 1.702828 +79.0001 0.354366 +95.014 0.669906 +97.0296 1.24384 +98.0174 0.57416 +103.0191 0.309309 +106.0061 0.252107 +107.0139 1.190702 +108.0218 3.852014 +109.0295 0.515514 +117.0219 0.274822 +118.03 0.482401 +121.0297 0.535367 +123.0089 0.837473 +125.0244 6.813921 +126.0122 0.376291 +130.0298 0.54291 +131.0139 0.684196 +131.0377 0.569381 +132.0217 0.318786 +133.017 1.793085 +134.0249 0.159832 +135.0089 10.172062 +136.0166 0.954178 +137.0721 0.12629 +138.0121 0.453099 +139.0203 0.103569 +139.0878 1.744473 +142.03 0.159285 +144.0453 0.126175 +145.0099 0.202497 +146.0248 10.406598 +147.0325 0.241148 +148.0167 0.140958 +150.0122 0.88865 +150.0323 0.306818 +151.0201 1.431277 +151.0275 1.100789 +152.028 0.321702 +152.0354 0.73864 +154.0071 0.688752 +158.0247 0.423715 +159.0326 19.215598 +160.0164 1.802191 +160.0404 1.636905 +161.0116 0.130283 +161.0245 0.790535 +161.0717 0.103991 +162.0196 0.337261 +162.0363 0.131869 +163.0204 0.104055 +164.0155 1.60904 +164.0354 0.327625 +165.0155 0.121659 +166.0072 0.10527 +170.018 0.103859 +170.0245 0.103542 +170.0613 0.14383 +171.0264 0.263471 +172.0405 1.486446 +173.0046 0.102259 +173.0116 0.684483 +173.0481 0.592389 +174.0196 4.826713 +175.0201 0.111723 +175.0274 0.753372 +176.0152 0.135852 +176.0354 0.329191 +176.9994 0.596834 +178.0508 0.324993 +179.0826 7.602961 +181.0106 0.117555 +184.0404 0.652547 +185.0357 1.540718 +186.0198 1.945836 +186.0436 0.83805 +186.056 1.554269 +187.0151 1.376185 +187.0276 1.861404 +188.0157 0.113113 +188.0354 0.882821 +190.0677 0.134113 +192.0104 31.1852 +193.0105 0.834199 +193.0183 0.364174 +194.0261 0.124953 +197.0332 0.114008 +197.072 0.475256 +198.0561 0.373459 +199.0513 0.973024 +199.0641 0.335543 +199.089 0.737509 +200.0718 3.275053 +202.0072 0.343411 +202.0311 0.621446 +202.051 0.113481 +203.015 0.286544 +206.0258 2.670617 +207.0335 0.460369 +210.0371 0.119074 +212.0716 0.91372 +213.0178 0.106154 +213.0305 1.819644 +213.0669 0.687912 +213.1037 0.287195 +214.0385 0.741242 +214.0497 0.15969 +214.0874 0.400008 +215.0945 0.105027 +216.0546 0.112384 +216.0659 0.116836 +223.0511 0.265777 +224.0592 1.059647 +225.1035 0.367965 +226.0875 0.456278 +227.0202 0.303821 +227.0463 1.59531 +227.0589 0.303713 +227.0838 0.190069 +227.0951 0.398219 +228.0538 0.284191 +228.0665 0.664988 +228.0905 0.635999 +229.074 0.241364 +230.0431 0.120262 +230.0819 0.656388 +231.0901 0.368316 +233.0699 0.126789 +233.9974 0.295207 +235.0085 0.614469 +237.0667 0.27981 +241.0629 0.70958 +241.0983 5.872433 +242.0708 0.208103 +242.0823 0.528758 +242.1065 0.923835 +243.0901 1.170711 +246.1013 0.103214 +249.0187 0.116154 +250.0319 0.231681 +251.0825 0.788257 +252.0903 1.187216 +253.0984 1.651884 +255.0151 0.115709 +255.0777 0.586665 +256.0231 0.140536 +257.0935 0.106242 +265.0986 0.667475 +268.0862 0.106589 +269.0934 12.030233 +270.1012 100 +273.1048 1.032247 +289.0995 1.070268 +290.1073 7.264134 +293.0932 0.249357 +310.1139 1.507963 +333.1056 1.481272 +353.1118 0.339124 + +# SampleName = Bisoprolol +# InChI = InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +# InChIKey = VHYCDWMUTMEGQY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015528000005815557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.2326 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001000010100100010001100110010100010001101011000001111011011111111011111111111000000000000000000000000000 +56.0494 0.502625 +58.0652 0.360357 +72.0807 6.927284 +74.06 18.168198 +75.044 0.573131 +91.0542 1.514456 +98.0964 6.432848 +107.0491 1.253705 +116.1069 100 +119.0491 0.327469 +121.0647 0.301009 +133.0647 1.039985 +145.0648 1.453822 +147.0804 3.379855 +162.0913 2.033854 +163.0753 0.741094 +204.1383 3.507769 +222.1489 2.325808 +308.2215 0.389535 +326.2326 43.48766 + +# SampleName = Octocrylene +# InChI = InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 +# InChIKey = FMJSMJQBSVNSBF-LJQANCHMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.2115 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000001000000000100000000000000000000101000000001100101110100001011011000000001000001101011001110101111111000000000000000000000000000 +50.0151 4.252232 +51.023 13.462758 +53.0022 1.232357 +53.0386 10.733319 +55.0178 0.665376 +55.0543 0.508026 +57.0699 2.13445 +63.0228 0.134298 +65.0022 0.141526 +67.9893 0.151861 +68.9971 1.257887 +74.0151 0.515704 +75.0229 10.323008 +77.0385 17.476416 +81.0335 1.241888 +89.0386 0.679851 +91.0542 0.277235 +94.0414 0.733546 +95.0492 38.971952 +99.023 0.592682 +100.0181 0.759133 +101.0387 1.485832 +102.0465 0.790099 +103.0543 0.467133 +104.0495 7.017557 +105.0335 4.189643 +105.0448 22.644204 +113.0387 0.127478 +115.0541 0.681322 +119.0492 0.913713 +125.0387 1.442279 +126.034 0.407629 +126.0462 1.264913 +127.0543 1.320505 +128.0495 0.932115 +128.0621 1.404889 +129.0335 3.182132 +129.0447 2.969051 +130.0402 0.134461 +139.0542 0.926252 +140.0496 0.186738 +143.0493 0.186369 +145.0649 0.819515 +149.0387 1.298858 +150.0465 16.71624 +151.0543 11.703583 +152.0621 15.657391 +153.0573 0.96799 +154.04 0.454675 +155.0603 1.254412 +163.0543 2.170917 +164.0492 0.25605 +164.0618 0.273703 +165.0697 1.649512 +167.0492 0.153964 +168.057 0.223218 +169.0649 35.487256 +170.0603 0.165746 +174.0464 2.260311 +175.0417 0.291536 +175.0542 4.417742 +176.0621 100 +177.0574 15.288988 +177.0696 6.360449 +178.0777 11.381081 +179.0604 12.075441 +183.0808 0.190778 +185.0593 0.276051 +188.0497 0.172354 +193.0649 5.55064 +194.0601 1.601862 +201.0574 12.561731 +202.0652 13.57156 +203.0609 2.078862 +203.073 35.163031 +204.0557 1.444454 +204.081 0.687618 +220.0758 10.798591 + +# SampleName = Oxacillin +# InChI = InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 +# InChIKey = UWYHMGVUTGAWSP-JKIFEVAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017708000029870163 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.1118 +# NumPeaks = 59 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000000001000010011000010010001111010100110010111100001001000010100001011111111100010100110111111010111010101111111111000000000000000000000000000 +50.015 0.197484 +51.0229 0.204528 +53.0386 2.620324 +54.0338 0.289874 +55.0542 0.153327 +56.0494 0.199986 +58.995 0.786893 +69.0447 0.330163 +70.0651 3.012329 +71.0491 0.193526 +72.0444 0.426272 +75.0263 0.203364 +77.0384 3.244895 +81.0336 0.277538 +81.0448 0.579317 +85.0106 0.412758 +87.0263 14.278327 +89.0385 0.16968 +91.0542 0.225702 +95.0492 5.930496 +96.0444 0.139251 +98.0601 1.144107 +99.044 0.444673 +100.0392 0.377796 +103.0542 4.876529 +104.0494 0.401551 +105.0336 0.165937 +105.0447 3.140415 +109.0396 0.212083 +113.0294 0.185128 +114.0372 100 +115.0212 0.145523 +116.0495 6.079852 +117.0573 0.185764 +117.0699 0.168972 +118.0651 3.011807 +126.0373 0.173719 +126.0551 0.264246 +128.0494 10.008648 +130.0652 30.890297 +142.0322 3.521834 +142.0652 3.856352 +143.0599 0.139442 +144.0444 56.904896 +145.0762 0.253176 +146.06 5.578535 +155.0606 0.501212 +156.0683 0.258086 +157.0761 1.668524 +160.0427 17.470503 +170.06 2.253855 +172.0757 5.973216 +184.087 0.587926 +186.055 0.155949 +188.0706 4.849973 +197.0709 0.751605 +199.0863 0.764866 +201.0659 0.673566 +243.0765 0.145107 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.0000000467443897E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0309 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +90.0348 0.874296 +118.0411 39.132355 +162.0309 100 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013820000049236114 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.034 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +61.9705 1.546313 +63.9624 8.344273 +64.0067 0.854165 +65.0144 6.776405 +65.9985 19.895291 +77.9655 100 +78.9733 16.748972 +79.9811 4.408602 +82.0172 0.605432 +90.0098 1.395598 +92.989 0.263535 +93.9605 1.140346 +97.0409 0.213481 +107.0125 8.900712 +108.0125 0.527202 +108.0203 0.244759 +109.0077 7.061531 +122.036 5.665879 +124.0515 0.501379 +139.0387 2.134238 +154.0621 0.922726 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +63.0229 2.475018 +65.0386 0.383733 +72.9839 3.235756 +80.0494 0.173663 +81.0335 0.418333 +90.0339 28.122983 +91.0417 5.332671 +98.9996 29.585467 +108.0444 1.474495 +123.9952 0.212954 +126.0105 100 +144.0211 5.404887 +151.0057 0.300666 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +126.01 1.307294 +228.0359 23.853144 +254.0152 100 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +126.9943 0.160792 +129.0698 0.294492 +139.0308 0.124136 +141.0103 0.109466 +152.0618 0.13144 +164.0386 1.078213 +181.0645 0.163431 +187.0308 0.462723 +188.0386 0.982668 +215.0253 0.202477 +223.0073 0.897188 +251.0022 100 +256.0644 0.206998 +261.9942 0.221554 +263.002 0.197415 +264.9815 3.44297 +273.0305 0.136042 +279.0333 0.139507 +291.0333 1.518763 +295.9995 0.138731 +323.0232 1.2956 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +50.0149 0.526541 +51.0229 1.65633 +53.0022 0.302928 +70.04 0.694523 +74.015 0.416672 +75.0229 11.152545 +77.0385 0.973214 +79.0181 0.738568 +80.0257 0.609143 +84.0557 0.27163 +84.9837 0.431159 +86.9996 6.529215 +88.9785 0.470189 +89.0384 0.852852 +93.0334 0.498304 +98.9997 1.061892 +105.0447 0.432072 +110.9995 19.603116 +114.9942 0.5321 +115.0541 0.539256 +117.0697 0.416505 +124.0075 0.61634 +125.0152 0.438829 +128.0619 1.541315 +129.0101 4.115709 +129.0698 2.807803 +137.9864 0.305511 +139.0057 100 +140.0031 0.808737 +141.0101 44.574399 +149.0153 2.816136 +151.0539 2.312743 +152.062 42.395774 +153.0698 44.166394 +154.9893 1.820376 +162.023 1.910291 +163.0306 0.254289 +169.0657 0.323139 +173.0151 3.47311 +174.0227 1.758701 +179.0601 1.92142 +180.0568 0.44879 +181.0647 20.636383 +182.976 2.338923 +186.023 0.643749 +187.0306 6.961067 +188.0386 57.061102 +202.0178 12.150368 +208.9918 5.27012 +215.0257 9.452595 +216.0335 1.58685 +223.0074 8.729643 +228.0334 0.340499 +251.0018 9.92812 +264.9817 5.656985 +337.0368 0.345649 +408.0744 0.239346 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.041460000034021505 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0519 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +68.0254 100 +68.0271 5.363604 +95.0138 21.775663 +151.0399 6.925794 +151.0763 6.24185 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.984 100 + +# SampleName = 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester +# InChI = InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3 +# InChIKey = MWKVXOJATACCCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019403999999667576 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1281 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000001000010001000010000001000010000010000111100001000000101101000011101111010001000011000001110001011111101111111000000000000000000000000000 +53.0388 0.142153 +70.0652 0.12321 +75.0229 0.103146 +77.0385 2.905582 +81.0335 0.129227 +91.0541 0.739781 +95.0491 5.702236 +103.0542 0.902641 +104.0495 1.890589 +105.0335 34.161525 +105.0447 3.626597 +116.0494 0.410875 +128.0494 3.231112 +129.0446 0.646041 +130.0288 0.968736 +146.06 1.221421 +151.0544 1.081583 +152.062 0.678021 +153.0696 0.906618 +164.0621 0.277886 +165.0698 3.184116 +166.0777 0.354619 +167.0856 0.728547 +169.0647 2.236614 +175.0538 0.149902 +176.062 20.339865 +177.0698 27.693404 +178.0658 2.10467 +178.0776 10.029406 +179.0604 0.479565 +179.0729 0.614433 +179.0854 3.441299 +180.0808 0.159138 +181.0647 0.869442 +189.0698 0.327589 +190.0651 0.345696 +190.0774 0.492479 +191.0855 9.927753 +192.0805 0.136002 +192.0935 0.107155 +193.0886 2.062691 +194.0964 1.121713 +195.0806 0.925699 +196.0759 0.862036 +201.0569 0.409208 +202.0652 2.029073 +203.0729 46.644182 +204.0807 100 +205.0647 0.588128 +205.0759 2.41513 +205.0884 2.402435 +205.0966 0.157865 +206.0963 2.587637 +207.0804 24.360156 +218.0962 0.327637 +219.104 0.252169 +220.0758 1.770083 +222.0913 0.688096 +232.0757 13.416762 +233.0832 0.30186 +235.0754 1.043217 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013820000049236114 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.034 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +63.9623 0.85461 +65.0145 0.188784 +77.9655 100 +78.9732 0.640162 +79.9812 0.357874 +109.0077 35.229919 +122.036 0.213667 +134.987 9.834042 +139.0385 0.112419 +154.0622 15.062197 +179.0574 3.105244 +186.9854 1.754273 +259.0142 4.337216 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017159999998739295 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9936 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +65.0386 1.619014 +77.0382 0.177586 +80.0494 0.298031 +92.0495 11.824619 +104.0494 0.747265 +109.0107 8.845853 +110.0185 4.000222 +124.0216 15.028884 +134.0059 0.31806 +135.0137 22.489438 +136.0216 11.996787 +140.9827 1.278063 +152.0162 0.122968 +166.9858 0.185055 +167.9936 100 + +# SampleName = Di-tert-butyl dicarbonate +# InChI = InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3 +# InChIKey = DYHSDKLCOJIUFX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04767599997990146 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.1081 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000001000000000000000000000000000000000000000000000000001000000010000000000000010000000000000000100000100000000001001000000000100011000010010010100101100010000000000000000000000000000 +61.9885 16.623563 +130.0172 100 +131.0137 47.733477 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013820000049236114 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.034 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +61.9705 0.983703 +63.9624 4.281394 +64.0067 0.443793 +65.0144 6.616365 +65.9985 10.683237 +77.9655 100 +78.9733 11.376482 +79.9811 4.265608 +82.0173 0.630179 +90.0097 1.086191 +92.989 0.224738 +93.9605 0.521363 +97.0406 0.195165 +98.0245 0.123168 +107.0125 7.087339 +108.0124 0.46303 +108.0202 0.47094 +109.0077 14.927598 +122.036 7.372647 +124.0516 0.669609 +139.0387 4.092898 +154.0621 4.521807 +164.0337 0.247071 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +51.023 0.399789 +53.0386 4.622142 +55.0179 0.256573 +58.0288 0.668283 +65.0386 1.482754 +67.0542 1.591657 +77.0387 59.269335 +78.0464 2.603376 +79.0543 8.195171 +81.0335 1.200565 +91.0543 74.265188 +92.0621 0.407116 +93.07 54.510822 +94.0413 0.451228 +94.0777 2.502618 +95.0492 5.009043 +95.0856 0.511018 +103.0543 4.507243 +104.0621 3.050958 +105.0448 27.784357 +105.07 1.411534 +106.0414 0.387659 +107.0492 98.837493 +108.0569 1.015399 +109.0648 1.536811 +111.0263 1.915064 +119.0605 0.473263 +120.0569 0.306852 +121.0649 100 +122.0727 96.528275 +123.0805 1.477695 +125.0419 0.891696 +126.0498 1.14396 +139.0212 1.297121 +153.037 0.839465 +154.0447 6.670775 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017159999998739295 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9936 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +51.0229 0.170227 +53.0386 1.239114 +63.0229 0.573625 +65.0386 31.619245 +66.0464 1.405483 +68.9793 1.156735 +77.0385 3.000619 +80.0494 9.987233 +81.0335 0.20929 +84.0028 0.528807 +90.0339 2.951124 +91.0417 1.182564 +92.0495 22.984268 +95.0491 4.583944 +97.0107 0.956829 +104.0495 0.754993 +105.0448 2.535445 +106.995 0.927066 +108.0028 4.78473 +109.0107 38.147075 +110.0185 14.597352 +124.0216 34.097816 +132.9981 0.177498 +134.0059 5.149051 +135.0137 100 +136.0215 28.652139 +140.9827 1.617452 +150.001 0.346044 +152.0165 0.564957 +166.9857 0.591911 +167.9936 29.61157 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04760000001624576 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0455 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0151 8.009515 +51.023 11.30377 +52.0182 22.106932 +52.0308 1.976105 +53.0022 9.529489 +53.0386 31.408864 +53.9974 1.949528 +54.0338 4.313808 +54.0464 1.259815 +55.0178 3.863274 +61.0073 4.165359 +62.0151 30.324502 +63.0229 100 +64.0182 22.252057 +64.0307 6.774311 +65.026 7.798188 +65.0386 17.294039 +66.0338 1.503197 +67.0178 0.122662 +67.0291 0.153111 +67.9892 2.230256 +68.0131 8.918308 +68.9972 1.094137 +74.015 0.306648 +75.0104 1.755391 +76.0181 5.646316 +78.0338 2.330502 +79.0177 0.287801 +79.0416 0.663448 +80.0494 6.234539 +81.0335 6.738421 +82.0288 0.318621 +89.026 3.118775 +90.0339 6.470574 +91.029 0.310881 +91.0417 2.437167 +92.0368 0.211206 +96.0445 0.154509 +103.0289 0.58422 +108.0444 1.550843 +118.0285 0.946906 +118.04 3.029067 +119.0478 2.636817 +151.0376 1.197806 + +# SampleName = Nystatin +# InChI = InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 +# InChIKey = VQOXZBDYSJBXMA-KZHBHFBCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02405999998700281 +# MSLevel = MS2 +# IonizedPrecursorMass = 926.5108 +# NumPeaks = 619 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100000001000011100010111010011001000100000101011001111011100110111010111111110111111110111000000000000000000000000000 +65.0384 3.50972 +67.0542 33.821746 +69.0334 8.411849 +69.0698 20.285461 +71.0127 1.63238 +71.0491 26.0923 +73.0283 0.640781 +74.0963 0.454419 +77.0386 2.488724 +79.0542 49.656581 +81.0334 28.435288 +81.0698 36.494053 +83.0491 7.678144 +83.0855 7.126814 +84.0444 2.279286 +85.0283 11.040307 +85.0648 9.684425 +87.0441 1.739646 +89.0233 3.680009 +91.0541 53.475073 +93.0698 84.318069 +95.0126 3.700708 +95.0491 46.481359 +95.0855 41.109937 +97.0283 15.628682 +97.0647 11.213625 +97.1011 10.851913 +99.044 27.333408 +100.0476 0.569209 +101.0233 0.660797 +101.0597 4.891047 +103.0541 3.934356 +105.0698 71.437626 +106.0733 0.877596 +107.0491 29.542421 +107.0855 100 +108.0888 2.796311 +109.0647 11.480471 +109.1011 65.127958 +110.1045 2.589799 +111.044 13.557057 +111.0804 10.752763 +113.0232 5.535459 +113.0596 19.931998 +113.0959 6.428727 +115.0389 6.084807 +115.054 5.24819 +116.0618 0.450763 +117.0697 54.203034 +118.0733 2.79898 +119.0491 8.074542 +119.0855 58.564067 +120.089 3.045031 +121.0284 4.309527 +121.0647 27.531592 +121.1011 45.578149 +122.068 0.917512 +122.1044 0.757221 +123.0439 35.176938 +123.0803 17.147397 +123.1167 21.015082 +125.0232 2.574297 +125.0596 8.691262 +125.096 22.620909 +127.0391 3.080999 +127.0752 3.54053 +128.0617 4.256423 +129.0546 7.633259 +129.0698 39.32948 +130.0732 1.983564 +130.0774 1.055675 +131.0491 7.879201 +131.0855 58.793019 +132.0888 2.321886 +133.0647 31.911009 +133.1011 40.784889 +134.068 0.870444 +134.1044 1.663935 +135.044 8.553397 +135.0804 27.165694 +135.1167 69.888231 +136.0838 0.924878 +136.1201 3.357972 +137.0596 21.969213 +137.0961 9.827356 +137.1324 4.216952 +139.0389 8.065445 +139.0753 19.254669 +139.1118 4.576351 +141.0546 16.433671 +141.0697 14.980076 +141.091 2.734036 +142.078 0.952125 +143.0856 39.907745 +144.089 1.624714 +144.0936 0.503681 +145.0648 13.799133 +145.1012 51.440408 +146.0679 0.726288 +146.0813 2.782481 +146.1044 0.647271 +147.0441 8.581992 +147.0805 31.605212 +147.1168 25.33426 +148.0837 0.812054 +148.1201 0.65846 +149.0598 17.125287 +149.0961 12.230646 +149.1325 7.663739 +151.039 9.863718 +151.0753 29.325002 +151.1117 23.820348 +152.1151 0.486398 +153.0546 5.591219 +153.0698 3.664575 +153.091 4.329353 +153.1274 0.511108 +155.0703 14.97986 +155.0855 30.958768 +156.0888 1.764383 +156.0941 1.201779 +157.0648 12.717253 +157.086 2.155982 +157.1012 35.498357 +159.044 2.165548 +159.0655 2.922043 +159.0804 14.083152 +159.1168 30.01051 +161.0597 12.614077 +161.096 10.810437 +161.1324 55.714383 +162.0629 0.650584 +162.136 3.338031 +163.0391 4.051336 +163.0753 21.635311 +163.1116 6.656377 +163.148 4.019613 +165.0547 9.345871 +165.0691 3.877243 +165.091 17.056848 +165.1277 0.885897 +166.0779 0.645951 +167.0703 36.181934 +167.0854 17.327837 +168.0939 0.809703 +169.0647 3.17727 +169.0859 8.904067 +169.1011 37.729332 +171.0804 16.866207 +171.1167 34.217948 +173.0596 10.485413 +173.0961 18.392278 +173.1324 20.638124 +174.0994 0.633755 +175.0391 3.030562 +175.0753 27.483384 +175.1115 5.608107 +175.148 8.920208 +176.0787 1.810717 +177.0548 4.727107 +177.091 8.401785 +177.1274 7.263211 +177.1635 0.540695 +178.0778 0.628259 +179.0703 14.586666 +179.0855 11.296196 +179.1432 5.425404 +181.0496 2.165344 +181.0645 3.639587 +181.086 9.694317 +181.1011 25.836906 +183.0804 11.608683 +183.1019 2.417678 +183.1168 28.375898 +184.1201 2.041897 +185.0595 4.009512 +185.0811 6.080573 +185.0962 14.255714 +185.1325 24.819738 +186.1354 1.581923 +187.0753 11.387851 +187.1118 11.121807 +187.1481 13.405964 +189.0547 3.524111 +189.091 21.564971 +189.1277 3.689538 +189.1639 2.495723 +190.0943 0.704043 +191.0703 18.468701 +191.1065 16.152681 +192.0935 0.754733 +193.0859 28.401535 +193.1007 12.897579 +194.0892 1.489308 +194.1098 0.654471 +195.0654 2.158443 +195.0806 6.84428 +195.1018 2.253334 +195.1168 23.899543 +196.0889 0.558623 +197.0597 1.736211 +197.0811 14.213267 +197.096 19.090851 +197.1325 21.342366 +198.0993 0.687656 +199.0753 13.559647 +199.0965 5.16205 +199.1117 10.358204 +199.1481 21.640275 +200.151 0.771606 +201.0546 3.201137 +201.091 15.300338 +201.1273 5.370015 +201.1636 9.219121 +203.0703 6.521921 +203.0853 1.579201 +203.1064 4.531436 +203.1434 1.745361 +203.18 0.642524 +204.0936 0.483682 +205.0864 5.185729 +205.1011 11.552444 +205.1224 2.303605 +206.1095 0.72481 +207.0654 5.193846 +207.0807 3.896774 +207.1018 17.109995 +207.1167 17.963532 +208.0885 0.505539 +208.1241 0.753576 +209.0809 25.379582 +209.0959 8.708079 +209.1175 7.132604 +209.1324 17.627367 +210.1403 0.676625 +211.0755 4.941425 +211.0966 12.828841 +211.1117 9.601296 +211.1481 16.362769 +212.1558 0.921766 +213.0911 10.511295 +213.1274 4.805592 +213.1637 14.69281 +214.1714 0.481653 +215.0701 2.662521 +215.0919 2.905671 +215.1067 20.571616 +215.1431 1.137602 +215.1796 4.139749 +216.0938 0.536783 +217.0859 18.190315 +217.1013 5.97943 +217.1222 3.616133 +217.1585 1.610202 +218.0897 0.801629 +219.0651 3.656458 +219.0803 1.680251 +219.1017 17.664599 +219.117 12.493334 +221.0808 2.087402 +221.0962 8.855718 +221.1325 18.586525 +223.075 3.490438 +223.0961 0.855521 +223.1118 9.54424 +223.1482 13.562969 +225.0911 14.175795 +225.1121 16.727142 +225.1275 6.700751 +225.1637 13.807907 +226.1155 0.655026 +227.07 2.607824 +227.1066 11.856144 +227.1279 0.829996 +227.143 4.615066 +227.1795 6.854033 +229.0862 5.0782 +229.1225 4.210026 +229.1587 2.494648 +229.1949 0.543841 +230.11 0.606099 +231.1016 6.556865 +231.1167 7.672098 +231.1747 0.634448 +232.1245 0.813704 +233.0809 1.51158 +233.097 5.817649 +233.1172 18.392754 +233.1323 11.786449 +235.0759 2.123036 +235.0965 15.245346 +235.1117 7.741445 +235.1329 5.772043 +235.148 11.046783 +237.091 5.962763 +237.1122 7.65095 +237.1273 6.891545 +237.1637 9.23859 +238.0941 0.453116 +239.0703 1.402511 +239.1067 13.30385 +239.143 6.156394 +239.1795 8.223433 +240.1103 0.705312 +241.0859 6.159794 +241.1221 7.36131 +241.1586 2.587587 +241.195 2.34066 +243.1018 19.604235 +243.1167 3.693711 +243.1379 1.567817 +243.174 2.821974 +244.105 1.84339 +244.1245 0.940961 +245.0963 2.007106 +245.1174 5.252215 +245.1325 7.06204 +247.0969 2.32179 +247.1119 6.116794 +247.1482 9.112678 +249.0913 4.537467 +249.1125 4.076548 +249.1275 7.736668 +249.1638 9.058933 +251.1068 9.186831 +251.1278 11.023294 +251.1429 5.793817 +251.1793 8.172005 +253.087 2.894741 +253.1072 7.329761 +253.1225 7.36968 +253.1585 3.057295 +253.1952 3.816976 +255.1019 5.749883 +255.1221 4.461627 +255.1379 2.960819 +255.1741 2.042521 +256.1248 0.558314 +257.0813 1.310635 +257.1172 11.234688 +257.1327 5.356908 +257.1533 0.631353 +257.19 0.898365 +258.1396 0.701807 +259.0967 4.206045 +259.1118 4.258137 +259.133 2.992413 +259.1483 9.025566 +260.1551 1.538964 +261.0906 2.649928 +261.1125 46.976193 +261.1272 9.274059 +261.1635 8.224389 +262.1161 3.10206 +263.1067 7.774882 +263.1281 2.306566 +263.1432 7.072767 +263.1796 7.938823 +265.0858 0.840607 +265.1224 9.163874 +265.1587 3.972405 +265.195 6.714781 +267.1017 13.656655 +267.1167 0.699903 +267.1231 1.269626 +267.1373 6.794875 +267.1742 3.525151 +267.2114 3.165679 +269.138 9.320396 +269.1538 2.769381 +269.1904 2.334145 +270.1399 0.471548 +271.0967 2.54454 +271.1329 2.714172 +271.1481 4.503009 +273.1278 4.091784 +273.1495 0.609658 +273.1634 5.103998 +275.1064 2.175277 +275.128 4.689696 +275.1434 5.88126 +275.1792 5.748183 +277.1071 5.563188 +277.1226 7.952616 +277.1586 4.788041 +277.1947 3.755792 +279.1229 74.377118 +279.1381 7.168951 +281.1171 5.578515 +281.1533 3.921945 +281.1898 0.905607 +282.1412 0.526625 +283.1329 4.93752 +283.1485 4.05948 +283.1688 1.672745 +283.2049 0.731857 +285.1124 16.084879 +285.1278 2.615812 +285.1479 1.53533 +285.1639 6.21475 +286.1159 0.51735 +287.1071 1.64108 +287.1276 3.994034 +287.1434 4.228123 +287.1793 3.436141 +289.1068 2.481208 +289.1227 5.282831 +289.1434 0.907078 +289.1585 4.612699 +289.1946 4.689674 +291.1019 0.611191 +291.1379 6.781176 +291.1744 3.991703 +291.2108 6.006053 +293.1177 3.9713 +293.1369 2.289201 +293.1526 4.353655 +293.1901 2.693349 +293.2268 2.336004 +295.0965 1.888625 +295.1169 1.388628 +295.1331 6.4982 +295.1491 2.233942 +295.1695 2.680648 +295.2056 0.879217 +297.1333 97.323691 +298.1367 8.521099 +299.1279 3.023848 +299.1796 3.403618 +301.1071 4.380656 +301.1229 3.588693 +301.1434 2.392988 +301.1586 5.131705 +301.1951 2.695545 +302.1625 0.672951 +303.1225 18.024543 +303.1382 5.916235 +303.1743 4.685441 +305.1172 2.386519 +305.1377 2.031266 +305.1539 4.692265 +305.1899 3.074398 +305.2264 1.610368 +307.1328 5.025279 +307.1486 0.91441 +307.169 3.335029 +307.2063 0.533529 +309.1486 3.511934 +309.1644 2.6088 +309.1836 0.582064 +309.2212 2.625772 +311.1272 2.82651 +311.1436 1.903573 +311.1641 2.106058 +311.1798 2.866553 +311.199 0.784919 +311.2379 0.589075 +313.107 5.459335 +313.1234 1.429604 +313.143 4.164398 +313.1593 3.729137 +313.1955 3.431868 +315.139 3.079309 +315.1753 2.61194 +316.1452 0.759436 +317.138 0.832593 +317.1539 6.258589 +317.1906 2.897636 +317.2268 2.969004 +319.1173 5.875856 +319.1334 3.051521 +319.1689 5.196124 +319.2409 0.665816 +321.1329 20.457453 +321.1489 2.677145 +321.1649 1.04014 +323.1269 1.587014 +323.1644 2.321081 +323.1809 1.532238 +323.1998 0.484329 +325.1234 0.749329 +325.1433 2.114107 +325.1587 2.371056 +325.1948 1.703528 +327.1383 2.514698 +327.1584 2.47111 +327.1759 3.119888 +327.2103 0.776338 +329.1376 1.439452 +329.1539 4.210158 +329.1904 1.768047 +329.2261 0.784914 +331.1169 9.04301 +331.1702 4.879604 +333.1855 2.98286 +333.2215 1.826607 +335.1644 2.013001 +335.2359 3.89875 +337.1278 6.929131 +337.1441 2.439632 +337.1799 2.006841 +337.251 0.805651 +339.1434 4.156026 +339.1596 2.272435 +339.1756 1.288806 +339.2122 0.586024 +341.1371 1.403674 +341.1542 2.724132 +341.1745 1.797096 +341.2256 0.913992 +343.1342 0.529476 +343.1708 4.260767 +343.2059 1.978914 +343.2426 1.510797 +345.1502 3.529206 +345.1853 2.471117 +345.2204 1.603954 +347.1638 4.02588 +347.1991 2.727768 +349.1275 13.264232 +349.1785 2.845133 +349.2147 0.988976 +350.1324 0.767845 +351.1594 1.995148 +353.1749 1.627318 +353.2477 2.448237 +355.2412 0.711409 +357.1325 1.676974 +359.1663 2.835504 +359.2006 2.593327 +359.2367 2.33482 +361.18 3.976442 +361.216 1.619075 +361.2531 0.587179 +363.1592 2.70707 +363.1957 1.893081 +365.1743 2.710269 +367.137 4.771571 +369.2216 2.415575 +371.202 2.744715 +373.1806 2.20039 +373.2156 0.801406 +375.1956 0.855759 +375.2316 1.176008 +377.2481 3.774285 +379.1537 1.610207 +379.1895 1.227225 +379.263 0.673268 +381.1686 0.611993 +385.2538 0.857215 +387.1962 2.39978 +387.2316 3.400632 +389.2479 0.86444 +391.1536 0.741139 +391.1891 0.927248 +393.2042 0.6066 +393.2423 0.478203 +397.1641 1.798654 +397.2186 1.258008 +397.253 0.612667 +399.2323 1.765643 +399.2688 0.805606 +401.2119 1.988281 +401.2476 0.923615 +403.2279 0.776299 +403.2639 0.494177 +405.1694 0.918092 +405.2426 2.902982 +413.2109 1.766906 +413.2471 2.189131 +415.2274 2.153476 +423.1796 0.491401 +425.2485 1.294633 +427.2634 1.464909 +429.1927 1.902749 +429.278 0.531058 +431.2221 0.92505 +431.2566 0.572634 +439.2634 2.027766 +441.242 2.253458 +443.257 0.684712 +445.1878 0.636862 +445.2752 0.578901 +453.2777 0.759388 +455.2565 0.657721 +455.2937 0.510751 +459.2532 0.766087 +471.2531 0.655186 +475.2138 0.550041 +477.2292 0.767927 +477.2645 0.810354 +481.2733 0.862373 +483.2523 0.468022 +483.2909 0.7193 +485.267 0.639181 +493.2219 0.846121 +499.2835 1.962066 +501.2997 0.561233 +507.2889 0.96622 +509.3047 0.72526 +515.2418 0.57344 +517.2956 0.678198 +525.2991 2.653725 +527.3141 0.61153 +535.2839 0.626101 +537.2981 0.57665 +543.3113 0.754895 +553.2948 0.835927 +555.3141 0.499717 +571.3044 2.424818 +581.2872 0.592833 +589.3166 0.587602 +601.3303 0.506468 +611.3359 1.696101 +627.3673 0.749205 +629.3852 1.706005 +673.3737 4.988973 +674.3773 0.793 +691.383 2.432183 + +# SampleName = Rufinamide +# InChI = InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17) +# InChIKey = POGQSBRIGCQNEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006684000027235015 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0739 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000001100000000100000000000010000100001011110010001000010111100100000010011100001011110111000110010011100101000101101011110011111000000000000000000000000000 +57.0135 0.130921 +68.0131 0.145319 +101.0198 0.466288 +107.0292 0.427117 +109.0448 0.394911 +121.0449 0.11211 +127.0355 100 +136.0557 0.749239 +139.0355 0.753204 +140.0307 0.2658 +141.0512 0.25324 +142.0464 0.918637 +146.0403 0.264532 +147.0352 0.178112 +148.0557 0.853008 +156.0621 0.327834 +163.0669 0.206428 +164.0508 0.174692 +166.0464 1.728757 +167.0542 0.482347 +168.062 0.125922 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 246 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +53.0385 0.352859 +55.0178 1.242604 +55.0542 1.146465 +57.0335 0.252098 +57.0698 0.106873 +67.0542 1.635348 +69.0335 0.94416 +69.0699 1.529265 +71.0491 0.713178 +77.0384 0.337395 +79.0542 3.124494 +81.0335 1.234841 +81.0699 6.220389 +83.0491 3.339418 +85.0646 0.412594 +91.0542 2.418881 +93.0699 11.24273 +95.0492 1.245135 +95.0855 4.773976 +97.0648 9.041046 +99.0441 0.409372 +99.0805 0.12941 +101.0596 0.249971 +105.0699 15.202198 +107.0491 1.390023 +107.0855 13.194153 +109.0648 2.34495 +109.1012 0.882263 +111.044 0.31456 +111.0805 0.860265 +115.0539 0.191958 +117.0699 2.307499 +119.0491 0.46741 +119.0856 8.534638 +121.0648 27.006812 +121.1012 6.808559 +123.0804 5.427385 +125.0597 0.522636 +125.0961 0.226577 +128.062 0.289947 +129.0699 1.255584 +130.0777 0.319527 +131.0856 4.899473 +133.0648 2.245682 +133.1012 4.291019 +135.0805 8.549052 +135.1168 7.667469 +137.0598 0.638519 +137.0961 1.278187 +139.0754 4.754806 +141.0698 0.466155 +142.0774 0.223765 +143.0856 4.701096 +145.0649 1.670841 +145.1012 16.220517 +147.0804 8.954748 +147.1168 2.074724 +148.0883 0.819047 +149.0598 0.338597 +149.0961 3.395604 +151.0755 1.039225 +151.1117 0.299247 +153.091 0.83395 +155.0856 2.182507 +156.0933 0.111743 +157.065 0.627888 +157.1013 3.800571 +159.0805 4.568182 +159.1169 2.603863 +161.0599 0.609118 +161.0961 7.499543 +161.1326 0.693369 +162.1038 0.520638 +163.1117 100 +165.0697 0.130688 +165.0909 0.883737 +165.1273 0.202968 +167.0855 0.725518 +168.0934 0.299034 +169.1012 3.003998 +170.109 0.303013 +171.0805 2.763555 +171.1168 4.074843 +173.0962 4.977525 +173.1325 0.831335 +174.1042 0.104171 +175.0754 0.505425 +175.1118 2.976916 +177.0909 1.183259 +177.1272 0.241688 +179.0702 0.118923 +179.0855 0.585327 +179.1065 0.924072 +180.0933 0.261829 +181.1011 2.775678 +182.1092 0.338785 +183.0806 0.729423 +183.1169 4.40535 +184.0881 0.117802 +184.1246 0.299252 +185.0961 2.83776 +185.1324 1.719493 +187.0752 0.659135 +187.1118 2.909559 +187.148 0.290661 +189.091 3.240415 +189.1274 2.811845 +191.1065 1.005436 +193.1011 0.962496 +194.1086 0.129589 +195.0804 0.31296 +195.1168 3.688148 +196.088 0.243347 +196.1248 0.290332 +197.0961 1.509924 +197.1325 3.548624 +198.1038 0.104874 +199.1118 3.420042 +199.1481 1.188885 +200.1197 0.124281 +201.091 0.726792 +201.1273 1.873 +202.1351 0.237756 +203.1066 1.056807 +203.1431 0.683424 +205.1015 0.647201 +205.122 0.419505 +206.1088 0.531135 +207.102 0.611786 +207.1168 1.946136 +208.125 0.240146 +209.0962 1.032704 +209.1325 2.844631 +210.104 0.24244 +210.1404 0.127486 +211.1118 2.197925 +211.1483 1.569393 +212.1194 0.125702 +213.0912 0.271475 +213.1274 2.033035 +213.1639 0.641325 +215.107 0.643271 +215.143 0.87303 +217.1017 0.10838 +217.1224 0.737076 +218.1088 0.272486 +219.117 0.945782 +220.1247 0.117125 +221.0964 0.240791 +221.1325 2.358872 +222.1039 0.231168 +222.1402 0.354078 +223.1119 2.610765 +223.1482 2.743982 +224.1197 0.266117 +224.156 0.27204 +225.1274 3.622008 +225.1638 1.928005 +226.1352 0.637022 +227.1067 0.495132 +227.143 2.329573 +229.1226 0.854434 +229.1587 0.405688 +231.1166 0.208437 +231.1381 0.373933 +232.1249 0.557815 +233.1325 0.63835 +234.1038 0.115968 +234.1403 0.206257 +235.1118 0.303303 +235.1482 1.301673 +236.1196 0.267191 +236.1559 0.118969 +237.1275 1.744332 +237.1637 1.905741 +238.1353 0.251389 +238.1717 0.216437 +239.1431 5.428026 +239.1793 1.022525 +240.151 0.476859 +241.1225 1.596988 +241.1587 6.376568 +242.1666 2.181212 +243.1379 1.353647 +243.1743 1.721197 +245.1182 0.117767 +245.1323 0.229021 +245.1534 0.109503 +246.1404 0.198457 +247.148 1.504721 +248.1197 0.118365 +249.1274 1.116313 +249.1637 1.145424 +250.1352 0.12795 +251.143 1.176721 +251.1797 0.473106 +252.1506 0.325571 +253.1224 0.277327 +253.1588 1.645042 +254.1667 0.122011 +255.1379 1.266129 +255.1744 2.555058 +256.1821 1.807718 +257.1536 2.028871 +257.1901 0.781377 +258.1615 6.097776 +259.1339 0.120752 +261.1487 0.394484 +261.1637 0.565654 +263.1427 0.774094 +264.1515 0.128956 +265.1588 4.860208 +266.1667 0.898681 +267.1379 1.292525 +267.1744 4.373609 +268.1456 0.203166 +269.1537 2.10249 +269.1899 0.453599 +270.1611 0.116361 +271.1692 0.792119 +273.1495 0.129677 +274.1352 0.285745 +277.159 0.733084 +279.1375 0.213692 +279.1743 1.770818 +281.1537 1.209958 +282.1618 0.112703 +283.1693 4.338771 +284.1772 5.164022 +285.1491 0.818582 +285.1849 1.669521 +287.1643 0.221069 +289.1589 0.733532 +295.1694 1.13036 +297.1849 1.072666 +299.1643 5.682531 +300.1722 1.410174 +301.1799 3.287223 +303.1594 0.324987 +307.1694 1.24355 +313.18 1.154531 +315.1955 0.342552 +317.1743 0.481412 +325.1799 1.436347 +343.1902 1.260568 +361.2012 2.718922 + +# SampleName = Prilocaine +# InChI = InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) +# InChIKey = MVFGUOIZUNYYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.1648 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100000000110010000100010001011101111110010001000010101001101101001111101011110111111000000000000000000000000000 +58.0652 0.392394 +86.0965 100 +93.0574 0.303557 +108.0809 0.40015 +109.065 0.222323 +118.0653 0.500111 +134.0966 0.213898 +136.076 1.899398 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009928000054060249 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1321 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +90.9956 1.725664 +134.0248 1.639509 +191.0955 0.192314 +206.1187 1.008104 +219.0901 0.878922 +220.0976 1.309073 +221.1183 0.518079 +230.1182 0.354693 +248.1293 100 +250.1448 2.475795 +340.1321 70.474915 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +133.0646 100 +196.1804 13.068157 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03807199999528166 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1467 +# NumPeaks = 144 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +51.0231 0.541458 +55.0544 0.518271 +56.0497 4.751382 +57.0574 0.57756 +58.0653 0.544053 +65.0387 17.436779 +66.0338 1.643525 +66.0465 1.783795 +67.0179 2.585409 +67.0418 10.389375 +67.0543 26.840429 +68.0495 26.160741 +68.9972 1.719521 +69.0335 8.362514 +69.0699 1.211285 +70.0288 1.786202 +70.0652 4.858024 +71.0491 0.367525 +71.073 0.704849 +72.0444 3.628177 +72.0808 2.299181 +74.9996 29.206047 +77.0386 14.54193 +78.0465 2.1026 +79.0542 40.791302 +80.0495 10.667046 +80.062 1.697301 +81.0335 7.64877 +81.0574 3.488656 +81.0699 12.219733 +82.0651 17.936581 +83.0491 12.740343 +84.0444 1.800799 +84.0808 0.766308 +86.0601 0.354445 +91.0542 83.141557 +92.0495 2.673699 +92.0621 0.343723 +93.0573 11.897193 +93.0699 29.88836 +94.0651 21.300433 +95.0492 35.42591 +95.073 2.049504 +95.0855 2.349763 +96.0444 46.402744 +96.0809 3.81003 +97.0523 3.30416 +97.0649 1.295816 +98.0601 100 +103.0542 37.465917 +104.0496 0.738305 +104.0621 0.666949 +105.0448 17.04321 +105.0699 17.653079 +106.0651 4.727073 +107.0492 7.099964 +107.0729 2.165454 +107.0855 2.173832 +108.0444 2.941064 +108.0808 25.140365 +109.0285 0.52811 +109.0523 1.713642 +109.0649 4.702597 +110.0601 19.812959 +110.0964 8.217218 +111.044 8.277315 +111.0679 4.766418 +112.0755 0.435136 +114.0914 0.732045 +115.0542 13.925551 +116.062 3.622603 +117.0573 3.536858 +117.0698 8.08751 +118.0652 5.388267 +118.0779 0.445458 +119.0493 2.991436 +119.0604 0.525344 +119.073 1.455885 +119.0857 3.041419 +120.0444 1.735821 +120.0808 4.276765 +121.0648 44.133357 +122.06 6.782782 +122.0964 0.67988 +123.0439 0.916497 +123.0679 0.344903 +124.0393 3.48175 +124.0756 4.483121 +126.0549 3.76124 +128.0621 8.534925 +129.0698 5.733125 +130.0652 3.912837 +130.0778 1.635011 +131.0491 2.823591 +131.073 1.848597 +131.0855 2.368467 +132.0572 0.305172 +132.0809 4.058533 +133.0522 1.290673 +133.0648 1.464929 +133.0887 0.492958 +133.1013 0.345611 +134.06 2.536007 +134.0965 1.808664 +135.044 0.639643 +135.0803 0.430428 +136.0757 8.907425 +137.0597 0.917567 +137.0836 0.724789 +138.0914 8.033932 +141.0696 2.671677 +142.05 5.118769 +142.0655 0.656317 +142.0781 0.390487 +143.073 1.34996 +143.0855 0.493272 +144.0568 0.621179 +144.0807 2.833314 +145.0649 1.715186 +145.0886 0.651984 +146.0602 3.142418 +146.0964 2.551191 +147.044 4.129221 +147.0679 0.732215 +147.0806 0.658032 +148.0758 4.386193 +148.1121 0.565361 +149.0598 11.205761 +150.055 0.50716 +150.0915 0.789864 +153.07 1.751794 +154.078 0.596976 +155.0606 1.49428 +155.0858 0.375648 +156.0804 0.907975 +158.0964 1.531339 +159.0804 0.421419 +160.0756 3.102202 +161.0597 0.717544 +162.055 0.621097 +162.0913 1.435266 +164.0703 2.958356 +166.0864 2.203503 +174.0915 0.610884 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012884000000212836 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0183 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +61.9706 7.761771 +63.9624 19.555423 +64.9703 1.009562 +65.0397 8.319989 +67.019 0.149499 +77.9655 8.844247 +78.9733 41.965269 +79.9812 0.862599 +89.0397 0.553009 +90.0349 23.862693 +91.0553 10.026518 +93.0346 35.552284 +93.9605 1.57154 +102.0349 0.282444 +106.0424 0.828697 +107.0503 6.861353 +117.0347 31.681752 +118.03 100 +119.0502 68.61638 +132.0454 0.988889 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012884000000212836 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0183 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +61.9706 0.579441 +63.9624 2.507191 +64.9703 0.296741 +65.0397 0.718134 +77.9655 1.420419 +78.9733 8.325344 +79.9813 0.36984 +90.035 2.207292 +91.0553 3.557575 +93.0346 7.201744 +93.9604 0.313789 +107.0503 4.42312 +117.0348 10.212531 +118.0301 70.04189 +119.0502 100 +120.0454 0.293141 +130.0298 0.224929 +131.0375 0.202222 +132.0455 0.50185 +147.0563 0.516078 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +186.0666 15.643818 +217.0861 100 +260.1377 11.902028 + +# SampleName = Azobenzol +# InChI = InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+ +# InChIKey = GAUZCKBSTZFWCT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +53.0023 0.755706 +53.0386 0.323386 +55.0543 3.488283 +57.0336 0.788081 +57.07 3.995759 +59.0492 0.87947 +65.0386 0.84563 +67.0542 6.082693 +69.0699 100 +71.0491 4.89784 +71.0856 2.246064 +72.0444 1.385604 +73.0284 0.306878 +73.0648 0.804589 +77.0385 1.62053 +79.0542 3.449316 +81.0699 7.338612 +83.0491 2.252472 +83.0856 12.936714 +85.0285 0.29574 +85.0649 2.44715 +87.0806 0.143781 +89.0598 1.120408 +91.0542 1.519407 +92.0495 14.041194 +93.0699 5.90202 +95.0492 9.716953 +95.0855 5.334981 +97.0283 0.259063 +97.0649 4.908794 +99.0441 1.019376 +99.0805 1.400922 +100.0758 3.479434 +101.0597 0.28384 +105.0335 2.343189 +105.0448 6.794825 +105.0699 0.878738 +107.0856 6.555016 +109.0646 1.186379 +111.0441 6.39964 +111.0804 3.335317 +113.0596 0.3943 +114.0661 0.278927 +115.0754 0.2132 +117.07 0.369675 +119.0856 0.651227 +121.0285 0.624924 +121.0647 1.05822 +123.0804 1.459295 +125.0596 0.981631 +129.0699 0.882766 +130.0735 1.238069 +135.0805 1.176187 +139.0755 2.112688 +142.0779 0.254882 +143.0857 0.915416 +156.081 0.225284 +163.0757 0.661662 +182.0838 1.746216 +199.0869 0.358965 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +148.0364 0.707623 +174.016 10.105502 +176.0317 0.654162 +183.0361 0.335729 +203.0428 19.310406 +230.0533 100 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.047215999984473456 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1187 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +82.0298 8.555647 +130.0174 6.845129 +140.1082 33.924642 +158.1187 100 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.0000000467443897E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0309 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +90.0349 0.869825 +117.0331 0.109579 +118.0411 40.320765 +162.0309 100 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.9839 100 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +58.0651 5.582219 +84.0807 1.027272 +109.0448 100 +116.0494 14.824703 +121.0447 0.874158 +123.0241 1.092777 +123.0603 0.907093 +130.065 0.975374 +133.0454 0.321892 +140.0492 1.138266 +142.0652 0.450178 +144.0444 1.24554 +147.0605 0.726341 +154.0651 0.842961 +156.0806 5.347206 +166.065 10.373296 +168.0805 0.966955 +184.0757 0.512674 +215.0856 1.197324 +221.0634 5.254393 +222.0711 3.426252 +224.0869 0.67145 +227.0728 2.096575 +234.0712 21.629781 +235.0916 3.758177 +236.0868 2.711869 +238.0661 4.543859 +240.0817 0.535834 +241.0879 0.886314 +242.0963 7.955151 +245.0761 0.547162 +247.079 12.077757 +250.1024 3.820341 +260.0869 1.579468 +261.0942 0.955328 +262.1024 60.097522 +280.1138 1.39106 +307.1603 5.520705 +325.1705 22.03506 + +# SampleName = Perfluorodecyl phosphate +# InChI = InChI=1/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) +# InChIKey = MIABSAQIFYEDJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0010420001217426034 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.9805 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000001100001000000000000000000001000000000000000000001100000000001000110100100000100000101000111010001110000011100001010101000010000000000000000000000000000 +80.9734 3.137173 +98.9839 100 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.065 25.544473 +84.0443 9.354973 +86.0962 12.85701 +91.0538 6.796465 +93.0698 10.51722 +95.0599 3.463975 +103.0541 29.890605 +105.0697 36.352163 +107.0854 47.540288 +112.0868 21.7618 +114.1025 4.092812 +115.0866 10.46295 +117.0698 20.127516 +120.0804 3.046754 +127.0864 80.777223 +130.0493 4.838202 +131.0857 3.53245 +133.101 3.43338 +135.0802 100 +135.1166 28.770973 +138.0548 3.435566 +140.0817 4.532251 +141.0658 7.66642 +155.0814 11.83408 +157.1082 5.463032 +163.1121 5.316977 +167.0812 11.966112 +174.1341 5.912669 +195.0757 6.152513 +196.0996 5.164184 +200.1132 6.548062 +213.0867 13.065894 +223.1191 3.183339 +239.0664 3.656287 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.041460000034021505 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0519 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +68.0254 100 +95.0136 8.469759 +97.0657 7.344645 +125.0163 32.571903 +130.0172 11.212824 +131.0137 17.089605 +151.0399 33.41494 +151.0765 41.137462 +152.0847 13.271454 +162.1001 8.547463 + +# SampleName = Aliskiren +# InChI = InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 +# InChIKey = UXOWGYHJODZGMF-QORCZRPOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03958400009196339 +# MSLevel = MS2 +# IonizedPrecursorMass = 550.3862 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000001000001010001010001010011111010100100010001111110111110010001111011000001111111011111111011111111111000000000000000000000000000 +57.0346 7.686677 +84.0455 2.886536 +86.0612 35.091631 +94.0298 0.11936 +114.0927 0.652449 +115.0878 100 +121.0296 0.46431 +122.0373 0.120215 +124.077 0.31995 +137.0608 1.211479 +141.0671 2.098412 +168.1395 0.206994 +177.0922 0.556428 +181.135 0.982545 +193.1347 0.176433 +194.095 2.728289 +195.1504 9.33676 +207.1504 1.992654 +213.161 2.898008 +226.0852 0.705941 +301.2182 0.500359 +304.1557 0.143009 +318.2444 0.322576 +329.2006 0.466292 +332.2236 0.193231 +344.2231 2.560144 +347.2105 0.868276 +348.2191 0.554508 +362.2337 11.48071 +416.2803 4.196625 +434.2913 4.431815 +442.3075 2.519759 +460.3182 6.09716 +478.3287 2.691695 +514.3649 2.209125 +532.3754 4.489321 +550.3866 1.309432 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0147 11.517459 +158.041 100 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +70.0288 3.64453 +86.0601 0.127216 +114.055 7.152022 +125.0152 1.138733 +138.9946 13.543716 +162.9947 0.1874 +165.0547 58.535968 +195.08 0.159611 +208.0526 0.138881 +210.1037 0.104163 +215.0259 0.105071 +223.0757 0.262744 +227.0259 0.113171 +229.0408 0.137643 +230.0497 0.142038 +235.0765 0.121815 +238.0989 1.546277 +242.0493 1.933611 +243.0208 0.358397 +243.0568 0.242309 +256.0278 0.206339 +257.0363 0.482105 +258.0442 4.298218 +261.068 0.448647 +266.0938 1.423225 +269.0358 0.161362 +270.0441 1.65228 +271.0514 0.180889 +273.0677 21.348165 +285.032 0.114184 +286.0391 1.624333 +287.0467 0.116582 +301.0625 100 +388.132 0.822981 +390.1352 0.127827 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024279999593090906 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.0381 +# NumPeaks = 131 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +55.018 0.442244 +62.99 0.130033 +65.0386 0.46821 +66.01 0.512988 +66.0464 0.308102 +77.0383 0.101352 +93.0334 0.470647 +94.0413 0.372783 +95.049 0.386242 +105.0333 0.291074 +109.0284 0.325098 +110.9993 0.128322 +112.0073 0.153602 +115.054 0.654648 +117.0698 0.108426 +119.0489 0.467161 +121.0283 1.207176 +122.036 0.314866 +124.0074 0.118441 +126.9943 0.936853 +128.062 0.718812 +129.0696 0.827742 +131.0125 0.101951 +131.0489 0.123887 +133.0281 0.310299 +138.9944 1.154578 +140.0021 0.872199 +141.01 0.892067 +141.0697 0.894555 +142.0777 0.874026 +143.0492 0.16401 +143.0855 0.771545 +147.0437 0.863976 +149.0232 1.562065 +151.0388 0.285234 +152.0023 0.157943 +152.0618 0.333422 +153.0102 0.162779 +153.0698 0.87378 +155.0489 0.132575 +157.0647 2.48353 +159.0801 0.130019 +163.0302 0.102434 +165.01 0.646303 +165.0543 0.66637 +166.0182 0.141984 +166.9892 5.796101 +167.0336 0.647658 +167.997 0.95892 +168.0572 0.108069 +169.005 0.78663 +169.0645 0.917447 +170.0359 0.128054 +170.0724 0.736414 +171.0441 0.332358 +171.0803 2.243424 +173.0598 0.275628 +177.0462 0.278535 +178.0178 3.943978 +179.0255 0.571434 +181.0647 2.253486 +184.0511 0.106315 +184.9998 6.764205 +185.0596 2.708976 +186.0077 0.106334 +186.0311 0.107766 +186.0676 0.165605 +187.0305 0.124389 +187.075 0.330061 +188.0466 0.103742 +191.0257 1.298065 +192.0336 0.985576 +195.0802 0.152766 +197.0594 1.567238 +198.0675 0.819832 +199.0388 0.794465 +199.0752 2.77664 +201.0543 0.277406 +202.0622 6.096534 +203.0258 0.157136 +204.0418 0.101984 +205.0048 0.137214 +205.0413 1.353225 +206.0128 1.355336 +206.0493 0.141829 +207.0205 0.68162 +209.0596 0.775681 +211.0057 0.347799 +211.0754 0.322894 +212.083 0.565332 +213.0545 2.216792 +213.0908 1.147224 +214.0622 3.459457 +215.0254 0.836088 +215.0701 1.083109 +216.0335 0.323343 +217.0413 0.371335 +219.0207 1.26131 +220.0283 4.025357 +223.0749 0.474472 +225.0543 4.451978 +226.0622 1.153093 +227.07 8.325396 +230.0574 0.381501 +231.0207 0.257688 +232.027 1.526185 +233.0363 3.41887 +234.0441 0.4218 +239.0707 0.13867 +240.0778 2.690982 +241.0493 8.232149 +241.0857 7.951736 +242.0571 12.965789 +242.0933 3.896017 +243.0651 8.011204 +246.0343 4.150989 +246.0522 0.801557 +259.0156 0.352583 +260.0234 5.903308 +261.0313 3.378953 +262.0389 100 +271.0057 0.690808 +272.0134 0.417668 +273.0213 0.433948 +275.0005 0.154765 +277.0264 1.723317 +287.0374 0.391017 +289.0162 5.832741 +290.024 3.995924 +291.032 0.435007 +305.0475 2.936451 + +# SampleName = Amidosulfuron +# InChI = InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +# InChIKey = CTTHWASMBLQOFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013820000049236114 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.034 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100000001000100101100010101100100011011000000110011100110001000100010110001011110101100110101110111111010111100001111111111000000000000000000000000000 +61.9705 0.546603 +63.9624 2.146381 +64.0066 0.189048 +65.0144 5.725893 +65.9985 4.875542 +66.0097 0.553793 +77.9655 100 +78.9733 4.949945 +79.9811 3.146599 +82.0172 0.584992 +90.0098 0.486536 +93.9604 0.409098 +97.0407 0.236399 +98.0246 0.111793 +107.0125 4.111724 +108.0125 0.525996 +109.0077 26.308993 +111.0677 0.18345 +122.036 7.101353 +124.0516 0.611953 +134.9872 0.205189 +139.0387 4.547966 +154.0622 13.90929 +179.0576 0.456506 + +# SampleName = Azobenzol +# InChI = InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+ +# InChIKey = GAUZCKBSTZFWCT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0866 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000001000000110000000000000000000000100000001000000000000001010010110000100101000000101100101000001010011111000000000000000000000000000 +53.0023 3.133559 +53.0387 1.614761 +55.0543 13.24193 +57.0336 1.264593 +57.0699 6.496548 +59.0492 2.49715 +65.0386 8.20219 +66.0465 0.331247 +67.0542 13.732823 +69.0699 100 +71.0491 3.824798 +71.0855 1.455453 +72.0445 2.577191 +73.0284 1.4149 +73.0648 0.560434 +77.0386 2.747242 +79.0543 8.511515 +81.0699 10.395144 +83.0492 3.667716 +83.0856 9.493302 +85.0284 0.781055 +85.0648 1.923118 +89.0598 0.288274 +91.0542 5.704314 +92.0495 14.461614 +93.0699 8.668887 +95.0492 27.716368 +95.0856 5.572928 +97.0075 0.420386 +97.0286 0.5223 +97.0649 4.132574 +99.0442 0.398706 +99.0804 0.598712 +100.0757 1.46034 +105.0335 2.867546 +105.0448 6.407602 +105.0699 2.806765 +107.0855 5.088907 +109.0647 1.876371 +111.044 5.205775 +111.0804 2.2864 +113.0597 0.334392 +114.0661 0.420434 +115.0541 1.733661 +117.07 1.366072 +119.0856 0.305405 +121.0648 0.431516 +123.0804 1.620229 +125.0599 0.389318 +128.0619 0.601616 +129.0657 0.30376 +129.07 1.846755 +130.0734 1.411319 +135.0803 0.732517 +142.078 1.9944 +143.0856 1.208022 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01948000004858841 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.0405 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +75.0226 0.382289 +77.0385 0.16818 +86.9996 0.380431 +92.0495 0.145417 +93.0335 0.351244 +94.0413 0.307939 +95.0491 1.703669 +105.0447 0.304394 +110.0601 0.166819 +110.9992 0.472235 +111.044 0.71031 +113.0152 8.263949 +121.0395 0.189684 +129.0102 1.445229 +138.0106 1.123157 +138.9946 100 +156.021 35.077428 +176.0318 0.387738 +178.0474 1.776868 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +53.0386 0.193562 +67.0543 0.244121 +77.0386 3.513312 +79.0544 0.139319 +91.0543 8.088028 +93.07 16.707978 +94.0776 0.12073 +95.0491 0.150229 +95.0854 0.181743 +103.0542 0.172524 +105.0448 1.176884 +107.0492 3.041472 +109.0648 0.337079 +121.0649 100 +122.0726 43.555121 +123.0804 1.338034 +141.0732 0.216742 +153.0369 1.11992 +154.0447 2.604434 +169.0683 4.977171 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +98.984 100 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +152.0264 1.217345 +169.0045 0.62223 +170.0369 1.027125 +198.0316 8.261244 +308.051 100 +310.0536 0.201468 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +58.0651 5.394659 +72.0806 0.847419 +83.0291 0.907212 +84.0808 0.929728 +89.0384 1.171677 +103.0541 0.571366 +109.0448 100 +115.0543 0.791207 +116.0494 19.205035 +121.0447 2.078969 +123.024 1.066938 +123.0605 0.802962 +129.0443 0.451222 +129.0697 3.192409 +130.0653 0.776648 +133.0448 1.244095 +139.0539 0.883772 +140.0493 6.756457 +141.0571 0.45163 +142.0647 1.371309 +146.0526 0.56497 +153.0573 0.412998 +154.0653 1.651293 +155.06 0.844528 +156.0807 2.160564 +159.0603 0.855738 +166.065 12.426697 +190.0647 2.138871 +195.0601 0.490657 +196.0691 0.653622 +202.0652 0.52394 +202.0774 0.724763 +203.0723 0.952134 +207.0601 1.821268 +208.0555 1.686013 +209.0754 0.540572 +214.0648 1.035267 +215.0853 4.232631 +216.0803 0.719531 +218.06 3.159749 +220.0553 2.018156 +220.068 5.855263 +221.0634 13.143893 +222.0712 4.712781 +227.0728 13.761572 +228.0804 0.834741 +232.0559 0.429359 +233.0628 0.603109 +233.0759 2.293341 +234.0712 22.186112 +235.0791 3.081193 +237.0584 0.859098 +238.0663 1.605385 +240.0807 3.700558 +241.0885 3.08001 +242.0963 1.909405 +244.0687 0.803476 +245.0636 0.928074 +245.0759 0.696178 +246.0711 17.190238 +247.079 23.831163 +250.1027 1.582308 +259.0797 0.45703 +260.0865 2.04291 +261.0948 2.843247 +262.1021 4.340348 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +163.0638 21.749903 +190.1234 25.079812 +218.1189 100 +220.1346 43.187497 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.041460000034021505 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0519 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +68.0254 100 +97.0657 10.532865 +125.0162 93.192394 +130.0171 39.205952 +131.0135 35.804741 +148.0515 32.107999 +151.0399 39.815163 +151.0763 78.580409 +162.1002 14.768824 +163.9874 9.541277 + +# SampleName = 1,3-Dimethylpteridine-2,4-dione +# InChI = InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3 +# InChIKey = LMXZVISHHDYBFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.072 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110000100010011010110010001100010100001001110000100000001110000111100111000101011111111000000000000000000000000000 +52.0183 0.484909 +54.0339 0.749129 +56.0495 0.234289 +58.0288 0.177254 +66.0338 2.966618 +67.029 1.056038 +68.0131 0.381817 +68.0369 0.545051 +68.0495 0.854923 +69.0447 0.615283 +78.0339 0.122983 +79.029 0.902645 +80.0369 0.594699 +81.0447 50.444021 +82.04 0.577721 +82.0525 0.895276 +93.0447 23.853612 +94.0399 0.437935 +95.024 0.456474 +95.0603 8.821022 +96.0556 0.170306 +97.0396 18.608796 +105.0447 1.218968 +106.04 2.343834 +107.0478 1.489577 +108.0556 87.814466 +109.0396 0.240438 +110.0349 1.970039 +110.0711 0.564076 +111.0553 4.580763 +118.0399 0.170096 +119.0475 0.124124 +120.0192 1.713997 +120.0556 28.327256 +121.0507 0.680423 +121.0633 1.937082 +122.0712 26.328122 +123.0552 0.229771 +126.0662 0.723524 +127.05 0.235624 +132.0557 11.01845 +133.0508 10.26687 +134.0587 12.573078 +136.0505 10.58041 +138.0663 0.290205 +147.0667 0.930247 +148.0743 1.75843 +149.0822 26.962646 +150.0662 0.844207 +151.0616 0.167768 +152.0454 0.238508 +161.0458 0.548592 +165.0533 1.322395 +179.0563 3.679158 +193.072 100 + +# SampleName = 1,3-Dimethylpteridine-2,4-dione +# InChI = InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3 +# InChIKey = LMXZVISHHDYBFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.072 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110000100010011010110010001100010100001001110000100000001110000111100111000101011111111000000000000000000000000000 +52.0183 1.966051 +54.0339 1.746978 +56.0496 0.908319 +58.0288 0.741478 +66.0338 5.767915 +67.0291 3.211064 +68.0131 1.130255 +68.0369 1.811666 +68.0495 1.735057 +69.0447 0.762475 +78.0338 0.53798 +79.029 2.330015 +80.0369 1.720962 +81.0447 100 +82.04 0.787786 +82.0525 0.970584 +93.0447 38.172547 +94.0399 0.764563 +94.0525 0.32347 +95.024 1.858926 +95.0604 10.932162 +96.0559 0.172343 +97.0397 50.722432 +105.0448 2.376174 +106.04 6.790872 +107.0479 3.020662 +108.0556 90.438915 +109.0396 0.505703 +110.0348 0.89669 +111.0553 3.468586 +118.04 0.631087 +119.0479 0.237304 +120.0191 2.162829 +120.0556 25.488805 +121.0508 0.691876 +121.0634 2.520637 +122.0712 19.476414 +123.0555 0.173597 +126.066 0.310608 +127.0499 0.390589 +132.0556 8.946987 +133.0509 16.072154 +134.0587 14.340156 +136.0505 8.038581 +147.0665 0.777837 +148.0743 1.715457 +149.0823 12.464757 +150.0661 0.288305 +151.0614 0.328345 +152.0456 0.144311 +161.0458 0.556415 +165.0532 0.935334 +165.077 0.191258 +179.0565 2.010689 +193.072 31.37006 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +101.9974 72.898358 +103.0419 12.318283 +104.0498 11.338674 +114.034 25.035653 +115.0412 8.039214 +132.0442 15.339989 +141.0201 14.649334 +142.0282 12.439241 +144.045 17.11889 +159.0314 21.975122 +160.0031 12.812194 +160.039 36.699868 +170.0236 100 +172.039 16.350957 +185.0712 18.245216 +188.0338 29.453226 +196.1693 11.413713 +200.0349 15.434813 +242.9172 11.426779 +243.9258 12.391082 +256.8967 25.871904 +257.9409 25.424286 +269.9413 30.261105 +285.9363 46.068498 +293.8995 28.999634 +295.9197 21.427078 +313.9307 23.139527 +325.9323 9.74457 +355.8049 22.828919 + +# SampleName = Coumafuryl +# InChI = InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3 +# InChIKey = JFIXKFSJCQNGEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000010000010100001011010001000000110100001001011100001000110110011110001010110101101111000000000000000000000000000 +51.0229 0.101499 +53.0023 0.732449 +55.0179 1.066758 +63.0228 0.41114 +65.0386 24.414166 +67.0542 0.415674 +68.9971 1.156121 +69.0335 5.921887 +77.0386 0.399285 +79.0541 0.959556 +81.0335 0.11289 +81.0699 0.398503 +89.0385 1.107636 +91.0542 5.403505 +92.0256 2.079413 +93.0334 9.302045 +95.0127 3.966919 +95.0491 9.611953 +103.0542 0.974617 +105.0336 0.751965 +105.0447 0.868606 +105.0697 0.76298 +107.049 0.82949 +109.0283 0.18616 +109.0647 0.618081 +111.044 5.430265 +115.0542 47.455166 +117.0698 1.587908 +119.0127 0.206557 +119.0491 0.443311 +120.0205 0.239973 +121.0284 100 +127.0542 0.98546 +128.062 12.147322 +129.0698 10.571838 +131.0491 0.56951 +133.028 0.149983 +133.0649 0.193478 +137.0597 0.164973 +139.0392 0.848212 +139.0542 7.372247 +140.0617 0.203281 +141.0698 27.055312 +145.0648 3.168645 +152.0622 0.598737 +153.0696 0.10456 +155.0339 0.436315 +155.0603 1.738826 +157.0648 4.898547 +163.0389 4.604528 +165.0183 0.647859 +165.0696 0.186041 +168.057 1.138826 +169.0647 0.645712 +171.0441 0.596458 +173.0598 0.40366 +175.039 0.677228 +184.0516 1.177182 +185.0597 3.577729 +187.0388 0.208453 +189.0546 8.037351 +191.0338 0.399143 +195.0442 1.089263 +195.0551 0.654315 +197.0598 0.679841 +199.0385 0.231577 +212.0468 4.777656 +213.0545 15.24039 +241.0495 0.903468 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +58.0651 0.358041 +109.0447 13.747143 +116.0494 1.491503 +144.0443 0.311869 +156.0806 1.059367 +166.0649 1.275495 +184.0757 0.19229 +234.0709 0.890049 +236.0868 0.35699 +238.0658 0.486636 +242.0958 0.323788 +247.0796 0.334619 +250.1024 0.551915 +262.1025 25.171572 +280.1131 2.163722 +307.1603 2.428335 +325.1711 100 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.0643 0.103492 +163.1116 0.796065 +283.169 0.15562 +285.1841 0.130369 +301.1807 0.17213 +307.17 0.11414 +313.1808 0.163126 +325.1792 0.248188 +343.1904 0.94423 +361.2009 100 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017159999998739295 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9936 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +65.0384 0.125629 +92.0495 2.335765 +104.0495 0.18767 +109.0106 1.491616 +110.0185 0.597964 +124.0216 2.998057 +135.0137 3.2146 +136.0216 2.685612 +140.9826 0.283836 +167.9935 100 + +# SampleName = Acetamiprid +# InChI = InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +# InChIKey = WCXDHFDTOYPNIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.200000264769187E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0745 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010010000000000000000000000010000000000011010000111000001000010100100010000100110010110000000000010011000101000111001011010111101000000000000000000000000000 +56.0494 7.691887 +90.0337 0.435759 +98.9993 0.156029 +126.0104 100 +144.0209 0.208876 +146.071 0.145471 +155.037 0.250747 +181.0527 0.785053 +182.0477 0.159745 +187.0978 0.902747 +196.0635 0.319954 +206.0478 0.503053 +208.0502 0.11307 +223.0742 8.958989 + +# SampleName = Microcystin-LR +# InChI = InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 +# InChIKey = ZYZCGGRZINLQBL-FFEFRQOCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.043807999986711366 +# MSLevel = MS2 +# IonizedPrecursorMass = 995.556 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000100000000101000010000000000000001000000011111110101100001111010101110010101011100111111111001110011000111111111011111111111111111111000000000000000000000000000 +70.065 24.420499 +82.0653 6.691633 +84.0443 11.47938 +86.0963 13.653114 +91.054 20.179924 +93.0696 7.660021 +98.06 7.10089 +103.0541 100 +105.0697 42.617302 +107.0853 56.934945 +112.0868 16.772438 +115.0539 8.539083 +115.0862 9.673417 +117.0697 24.907123 +127.0864 55.453397 +135.0802 52.248111 +135.1167 8.617197 +182.1029 5.525905 + +# SampleName = Thiacloprid-amide +# InChI = InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10- +# InChIKey = LEZHOZPJYAQQNU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014347999979236192 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0415 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100010000000000000000010000000001011011010111100000001110100100110011100001111110001011010110011100101001101101011110011111000000000000000000000000000 +103.0325 0.228759 +126.0105 3.423483 +228.0359 24.370626 +254.0153 55.473103 +271.0418 100 + +# SampleName = Octocrylene +# InChI = InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 +# InChIKey = FMJSMJQBSVNSBF-LJQANCHMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.2115 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000001000000000100000000000000000000101000000001100101110100001011011000000001000001101011001110101111111000000000000000000000000000 +50.0151 0.793866 +51.023 3.156709 +53.0022 0.714956 +53.0386 7.482113 +55.0179 0.662339 +55.0543 0.192213 +57.0699 7.330151 +67.9893 0.182395 +68.9971 1.458146 +71.0856 0.985986 +75.0229 2.023149 +77.0385 11.074933 +81.0335 0.682456 +91.0543 0.44931 +94.0413 0.466146 +95.0492 28.615617 +101.0386 0.955794 +102.0464 0.142472 +103.0543 0.694175 +104.0495 13.713544 +105.0336 30.28732 +105.0448 15.226942 +116.0497 0.143321 +119.0492 0.912538 +126.0337 0.496625 +128.0495 3.334884 +129.0336 5.31639 +129.0447 3.463074 +130.0285 0.110723 +130.0399 0.557474 +146.0602 0.173077 +150.0463 0.559791 +151.0543 7.531174 +152.0621 3.302388 +153.0576 0.158827 +153.07 0.88054 +154.0289 0.927023 +154.0399 1.43297 +155.0603 0.434925 +157.0288 0.452065 +163.0538 0.492527 +164.062 0.531484 +165.0699 2.317691 +168.0571 0.247758 +169.0649 20.236787 +175.0544 1.415539 +176.0621 95.220133 +177.0699 30.731749 +178.0777 19.015281 +179.0604 6.538316 +181.0649 0.505841 +182.0965 0.208771 +183.0807 0.217619 +190.0647 0.219337 +193.0648 1.51705 +194.0599 0.389071 +195.0806 1.223245 +196.0757 0.545811 +201.0574 3.473131 +202.0652 5.811613 +203.073 100 +204.0809 20.481773 +205.0761 2.891212 +206.0962 0.230558 +220.0758 5.630989 +232.0757 1.446811 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +133.0647 72.378928 +196.1799 10.889466 +203.1546 8.812887 +297.1597 100 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +79.0417 0.232107 +80.0495 0.130956 +105.0447 41.336369 +106.0526 0.16882 +107.0604 1.496285 +114.066 0.181923 +134.0712 0.288747 +218.1035 100 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 180 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.0178 0.187701 +55.0541 0.165202 +67.0542 0.303984 +69.0334 0.154946 +69.0697 0.216807 +71.049 0.201011 +79.054 0.265426 +81.0335 0.839292 +81.0699 1.089522 +83.0491 0.545753 +85.0648 0.216648 +91.054 0.304573 +93.0699 1.438799 +95.0491 0.202646 +95.0855 1.001611 +97.0648 1.703081 +101.0595 0.174196 +105.0699 2.716106 +107.0491 0.18447 +107.0855 2.010302 +109.0649 0.486335 +109.1012 0.247227 +111.0803 0.325808 +115.0754 0.158733 +117.0699 0.14537 +119.0855 1.474591 +121.0648 9.91132 +121.1013 1.149111 +123.0804 1.571657 +125.0598 0.248369 +129.0697 0.160417 +131.0856 1.028942 +133.0648 0.505956 +133.1012 0.981547 +135.0804 3.698128 +135.1168 1.941685 +137.0598 0.184052 +137.0961 1.032317 +139.0753 3.106398 +143.0856 0.837021 +145.0649 0.490986 +145.1012 3.761113 +147.0805 3.534692 +147.1168 0.673442 +149.0961 1.292869 +151.0755 0.757031 +151.1119 0.375997 +153.0909 0.701065 +155.0856 0.650306 +157.065 0.286943 +157.1012 0.924892 +159.0805 1.129378 +159.1169 0.597905 +161.0597 0.280973 +161.0961 2.438762 +161.1325 0.133469 +163.1117 59.515329 +165.0909 0.710027 +165.1274 0.355054 +169.1011 0.648252 +171.0803 1.005569 +171.1169 1.488758 +173.0961 2.056326 +173.1326 0.19094 +175.075 0.127179 +175.1118 1.071839 +177.091 1.118868 +177.1274 0.177486 +179.0704 0.159486 +179.0855 0.137639 +179.1066 0.741683 +181.1011 0.789441 +183.0804 0.233229 +183.1168 1.006923 +185.0961 0.86961 +185.1326 0.415291 +187.0753 0.335707 +187.1118 1.108818 +189.091 1.746577 +189.1273 0.968094 +191.1066 1.291376 +193.1007 0.242499 +195.1168 0.769536 +197.096 0.493566 +197.1325 0.751831 +199.1118 1.567507 +199.1483 0.191693 +201.0907 0.299152 +201.1276 0.827829 +203.1068 0.458539 +203.1433 0.213516 +205.0858 0.184812 +205.1012 0.1391 +205.1224 0.532224 +207.1018 0.725618 +207.1166 0.608153 +209.0967 0.328793 +209.1327 0.789928 +211.1118 0.728472 +211.1484 0.473597 +213.091 0.13563 +213.1276 0.847691 +213.1643 0.12012 +215.1068 0.280359 +215.143 0.412903 +217.1224 0.742533 +219.1016 0.165964 +219.1169 0.166862 +221.1326 1.094293 +223.1118 1.108573 +223.1481 1.017001 +225.1275 1.561194 +225.1637 0.91379 +227.1072 0.234572 +227.1431 1.049052 +229.1224 0.798525 +229.1585 0.144247 +231.138 0.124605 +233.1323 0.227232 +235.1118 0.147794 +235.148 0.7373 +237.1276 1.002715 +237.1639 1.018427 +239.1431 3.254315 +239.1794 0.658749 +241.1223 1.840922 +241.1587 1.896129 +242.1663 0.208439 +243.138 1.036597 +243.1745 1.188634 +245.1324 0.211726 +245.1539 0.183002 +247.1483 1.015998 +249.1276 0.711985 +249.1638 0.852673 +251.1429 0.630948 +251.1794 0.358042 +253.1222 0.151339 +253.159 0.881179 +255.1381 0.925995 +255.1743 1.672758 +256.1818 0.236226 +257.1537 2.199018 +257.19 1.182354 +258.1617 0.677526 +261.1486 0.63698 +261.1639 0.604254 +263.1432 0.710917 +264.1511 0.213417 +265.1587 5.98668 +266.1658 0.276105 +267.1381 1.575388 +267.1744 6.124806 +269.1538 0.452446 +269.1897 0.496778 +271.1692 0.417372 +273.1491 0.243545 +277.1591 0.661303 +279.1379 0.20018 +279.1744 2.782532 +281.1536 0.669578 +283.1693 8.268739 +284.1771 1.340121 +285.1491 1.23806 +285.1849 4.994195 +289.1587 1.203207 +295.1693 2.933824 +297.1488 0.150693 +297.185 2.752347 +299.1643 7.933645 +300.1721 0.950827 +301.1799 9.568762 +303.1592 0.530322 +307.1694 5.083364 +313.1799 5.318989 +315.1954 1.354397 +317.1749 1.04284 +325.1799 7.617082 +343.1906 14.427808 +361.201 100 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 106 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +51.023 0.210481 +53.0385 0.349443 +65.0385 0.251046 +66.0464 1.69011 +69.0334 0.218776 +70.0288 15.068294 +77.0386 3.714169 +79.0542 4.75666 +81.0699 1.322433 +86.9997 0.444332 +89.0385 0.420842 +91.0546 0.277981 +92.0255 0.320261 +94.0414 2.471797 +95.049 0.246496 +102.0463 0.361906 +105.0336 1.113411 +105.0447 1.596463 +107.0126 0.220353 +107.0492 0.82131 +109.0284 1.118111 +109.0648 5.457211 +110.9995 1.943699 +114.0549 2.574467 +118.0414 0.418204 +121.0284 1.776559 +122.0362 10.011775 +125.0153 26.850006 +126.0309 0.592343 +129.0103 0.476444 +131.0492 0.803097 +133.0283 0.397101 +135.0443 0.4761 +137.0152 1.621424 +137.0597 12.969721 +138.9945 41.102497 +139.0057 9.184121 +146.036 0.51671 +148.0518 0.330156 +149.0152 0.553434 +150.0312 1.109181 +151.0537 0.218582 +152.062 5.994262 +153.07 0.432618 +154.0264 0.322415 +155.0703 1.131557 +162.9946 1.376665 +165.0547 100 +166.0777 3.243871 +167.0855 12.892801 +176.0617 1.114085 +177.0699 4.502336 +178.0776 5.816571 +179.0854 2.049465 +180.0569 1.892309 +180.0938 0.266051 +181.0648 0.725935 +187.0309 5.550933 +192.0568 0.700529 +193.0646 1.848584 +193.0765 0.378061 +194.0727 3.20045 +195.0804 15.798331 +199.0309 8.217254 +200.0387 0.757355 +201.0465 2.906957 +202.055 0.325186 +205.0648 1.743518 +205.0759 1.157791 +206.0726 0.59737 +207.0805 1.619169 +208.0517 1.040385 +208.0882 1.125786 +209.0959 0.327473 +212.0387 4.981076 +213.0466 1.891837 +215.0258 23.088015 +220.0528 0.401476 +221.0597 0.571532 +222.0676 0.693471 +223.0753 19.153691 +226.0182 1.468788 +227.0258 25.672835 +228.0336 5.454053 +229.0414 6.923232 +230.0492 2.000565 +235.0753 6.456542 +238.0988 13.486321 +239.0259 1.427367 +240.0337 1.275757 +241.0414 4.673595 +242.0493 48.596491 +243.0207 29.261893 +251.0699 1.284167 +255.021 0.700313 +256.0284 0.980369 +257.0363 8.005038 +258.0442 20.867053 +266.0935 0.702886 +269.036 0.475334 +270.0446 1.841751 +271.0152 0.385458 +273.0675 5.010711 +285.0308 1.330759 +286.0393 0.434473 +301.0639 2.087842 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +79.0417 1.418924 +80.0495 0.311656 +92.0495 0.217991 +93.0573 0.236008 +98.035 0.180583 +105.0448 100 +106.0526 0.563469 +107.0603 3.05511 +111.0314 0.215788 +112.0506 0.172434 +114.0661 0.205264 +120.0556 0.184502 +134.0713 0.565372 +148.0505 0.221379 +218.1038 20.242436 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017159999998739295 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9936 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +51.0229 0.193397 +53.0386 0.241198 +65.0386 15.098167 +66.0464 0.400242 +68.9791 0.470374 +77.0384 1.086173 +80.0494 3.820274 +84.0028 0.176679 +90.0339 0.754187 +91.0417 0.231464 +92.0495 32.660514 +95.0491 1.100411 +97.0107 0.368905 +104.0495 1.362018 +105.0448 0.602415 +106.995 0.192114 +108.0028 1.071498 +109.0107 35.264646 +110.0185 15.234519 +124.0216 48.029713 +134.0059 3.019544 +135.0137 94.650954 +136.0216 33.200634 +140.9827 2.787179 +150.001 0.250653 +152.0163 0.48654 +166.9857 0.536003 +167.9936 100 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +147.0284 0.11521 +148.0369 0.476298 +174.0162 59.927082 +176.0319 1.348293 +183.0365 0.815043 +187.0484 0.161112 +203.0427 100 +210.047 0.337558 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +133.0647 100 +196.1809 3.906045 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +78.0338 1.271683 +79.0417 4.353994 +80.0495 0.781054 +92.0495 0.463278 +93.0573 0.318454 +96.0444 0.254742 +98.035 0.250155 +105.0447 100 +106.0526 0.221199 +107.0603 0.839327 +111.0315 1.490667 +120.0556 0.133712 +134.0713 0.103453 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +260.1407 100 +304.1309 52.679818 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +230.0533 100 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +217.0867 0.898353 +260.1409 100 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +70.0288 0.604161 +114.055 3.030319 +138.9944 0.372939 +165.0548 2.091959 +208.0525 0.165394 +261.0677 0.153754 +273.0676 0.318358 +301.0623 100 +388.1312 31.741794 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03807199999528166 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1467 +# NumPeaks = 176 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +51.0231 0.239733 +55.0545 0.334405 +56.0497 3.666949 +57.0337 0.524207 +57.0576 0.600424 +58.0653 1.095201 +65.0387 6.474735 +66.034 0.291618 +66.0465 1.043646 +67.0417 4.698958 +67.0543 21.175181 +68.0495 13.74157 +69.0335 5.908266 +69.0699 2.001978 +70.0288 1.428311 +70.0652 4.536625 +71.0128 0.601931 +71.0493 0.502498 +71.073 1.153553 +72.0444 4.207684 +72.0808 1.968754 +74.9996 22.016129 +77.0386 7.389084 +78.0465 0.398551 +79.0542 32.398778 +80.0495 5.564855 +80.0621 0.603882 +81.0335 6.065503 +81.0573 1.292626 +81.0699 14.309151 +82.0652 14.397123 +83.0492 17.919115 +84.0444 1.525363 +84.0809 1.372371 +91.0542 57.508938 +92.0495 0.508043 +92.062 0.599846 +93.0573 4.948287 +93.0699 26.958209 +94.0652 18.864576 +95.0492 23.123587 +95.073 1.179324 +95.0856 4.365748 +96.0444 44.219634 +96.0807 3.305954 +97.0522 4.339558 +97.0649 1.663002 +98.0601 100 +100.0757 0.281357 +103.0543 20.076115 +104.0496 0.522948 +104.0622 0.333711 +105.0448 8.495159 +105.0699 23.142563 +106.0652 4.007059 +107.0492 5.394975 +107.073 1.280965 +107.0857 4.009903 +108.0444 3.177658 +108.0808 27.316935 +109.0285 1.584902 +109.0523 1.068506 +109.0649 7.204388 +109.0886 1.351889 +109.1013 0.419667 +110.0601 25.604273 +110.0965 7.963726 +111.0441 7.334797 +111.0679 7.996498 +111.0804 0.430913 +112.0758 0.654317 +113.0834 0.436769 +114.0915 2.822005 +115.0543 7.426413 +116.062 2.392542 +117.0573 1.962243 +117.0699 7.990314 +118.0651 4.457413 +119.0492 3.868723 +119.0607 0.574638 +119.073 1.550432 +119.0856 6.191371 +120.0443 1.960732 +120.0572 0.441902 +120.0808 4.384425 +121.0648 48.541596 +122.0601 8.592128 +122.0965 1.864796 +123.0439 1.165068 +123.068 0.309316 +123.0805 0.555855 +124.0393 5.246828 +124.0757 5.09127 +126.055 6.507779 +128.062 5.845592 +129.0699 5.228912 +130.0652 2.981361 +130.0779 2.25604 +131.0492 1.779675 +131.073 1.753939 +131.0856 4.302344 +132.057 0.470905 +132.0808 4.846327 +133.0522 1.071582 +133.0649 2.807294 +133.0887 0.594183 +133.1013 0.577186 +134.0599 1.294295 +134.0966 2.215725 +135.044 0.284197 +135.0683 0.270972 +135.0805 1.701761 +136.0757 20.331551 +137.0598 2.250604 +137.0834 1.396745 +138.055 1.948207 +138.0914 17.753381 +139.0634 0.327952 +140.0706 0.450513 +141.0702 2.375569 +142.05 5.922737 +142.0655 0.387486 +142.0779 1.384075 +143.0731 1.24109 +143.0855 1.239227 +144.0568 1.050831 +144.0811 2.240684 +144.0935 0.434227 +145.0648 2.360308 +145.0887 1.605491 +145.1013 0.560499 +146.0602 3.122226 +146.0965 1.579724 +147.0441 4.400789 +147.0679 1.064559 +147.0805 1.273702 +147.1041 0.342393 +148.0756 6.980971 +148.1122 1.123095 +149.0598 24.846123 +150.0914 1.371719 +152.0707 0.634801 +153.07 0.570107 +154.0776 0.658958 +155.0602 0.64198 +155.0851 0.232841 +157.0649 0.998665 +157.1016 0.27088 +158.073 0.644241 +158.0964 1.923856 +159.0804 1.161797 +159.1041 0.311467 +160.0758 2.448828 +160.112 1.259972 +161.0598 1.585744 +161.0836 1.159745 +161.0961 0.364894 +162.0554 0.36092 +162.0914 1.717025 +163.0626 0.327095 +164.0706 6.265498 +164.107 0.491278 +166.0862 20.466073 +170.0966 0.569182 +172.0754 0.533088 +173.0842 0.362665 +174.0916 1.648051 +176.0709 0.671021 +176.1075 0.327398 +186.0919 0.493597 +188.107 0.414399 +190.0865 0.361875 +192.1383 0.291013 +194.1181 0.28856 +222.1492 0.324452 +234.149 2.196527 + +# SampleName = Rufinamide +# InChI = InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17) +# InChIKey = POGQSBRIGCQNEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006684000027235015 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0739 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000001100000000100000000000010000100001011110010001000010111100100000010011100001011110111000110010011100101000101101011110011111000000000000000000000000000 +57.0135 0.12605 +63.0229 0.114506 +68.0131 0.106685 +77.0197 0.279365 +77.0386 0.193326 +81.0135 0.141122 +95.0493 0.378635 +101.0198 1.859947 +105.0448 0.126988 +107.0292 1.353528 +109.0449 0.551757 +121.0451 0.163765 +127.0355 100 +129.0447 0.100643 +135.0479 0.151001 +136.0557 0.443828 +139.0355 0.483965 +140.0307 0.129502 +141.0512 0.111082 +142.0465 0.661382 +146.0403 0.193099 +147.0353 0.445724 +148.0558 0.75452 +154.0402 0.22461 +156.062 0.103709 +164.0507 0.100558 +166.0464 1.597096 + +# SampleName = Tepraloxydim +# InChI = InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ +# InChIKey = IOYNQIMAUDJVEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03807199999528166 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1467 +# NumPeaks = 196 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000010000001000010001000010000101000000010010100100111001110010101101000110000101111001010011110010111001011111101110111000000000000000000000000000 +56.0497 1.793636 +57.0575 0.294571 +57.0701 0.613773 +58.0653 1.765618 +65.0386 3.381003 +66.034 0.259978 +67.018 1.23043 +67.0417 2.420834 +67.0543 20.147633 +68.0495 7.782015 +68.9972 0.500057 +69.0335 5.232718 +69.0699 3.722161 +70.0288 0.368271 +70.0652 4.914762 +71.0127 0.319296 +71.0491 0.557369 +71.0729 1.55383 +72.0444 4.546131 +72.0808 2.166497 +74.9996 21.650714 +77.0386 4.086697 +79.0542 23.054712 +80.0495 3.283416 +80.062 0.697204 +81.0335 4.883581 +81.0699 14.236309 +82.0651 8.804224 +83.0491 28.9822 +84.0444 1.678792 +84.0807 1.89434 +85.0649 1.233765 +91.0542 41.074989 +92.0495 0.570251 +92.0621 0.539795 +93.0572 2.553632 +93.0699 32.145499 +94.0651 16.07722 +95.0492 18.656434 +95.0855 5.903286 +96.0444 51.940362 +96.0808 3.207795 +97.0522 3.271928 +97.0649 3.253209 +97.0885 0.28776 +98.0601 100 +103.0542 10.429942 +104.0497 0.396337 +105.0447 4.283064 +105.0699 23.438321 +106.0652 2.592497 +107.0492 6.401225 +107.0855 8.073919 +108.0444 4.962285 +108.0808 28.611347 +109.0284 1.425335 +109.0648 9.808611 +109.0887 1.825949 +109.1011 1.722905 +110.0601 34.490222 +110.0965 4.701799 +111.0441 11.076259 +111.0679 9.815667 +111.0803 1.713987 +112.0758 2.534569 +113.0835 4.028912 +114.0913 4.232381 +115.0542 3.98087 +116.0621 1.382141 +117.0574 1.153703 +117.0699 11.887118 +118.0652 2.962 +118.0776 0.284374 +119.0491 4.569154 +119.0603 0.631979 +119.073 2.199999 +119.0856 9.921351 +120.0447 1.190332 +120.057 0.539996 +120.0808 5.796272 +121.0648 39.155912 +122.06 12.854588 +122.0964 2.14943 +123.044 2.155321 +123.0679 0.466929 +123.0803 2.470953 +124.0393 7.967103 +124.0756 5.9057 +126.055 7.711823 +128.0621 4.250706 +129.0699 5.905706 +130.0654 2.367858 +130.0778 1.910795 +131.0492 1.452585 +131.073 1.178922 +131.0856 8.218812 +132.0571 0.466694 +132.0808 4.650495 +133.0648 4.639475 +133.0888 0.44963 +133.1013 3.486484 +134.0599 1.522958 +134.0964 3.254003 +135.0442 0.443836 +135.068 0.375037 +135.0804 3.341022 +135.1168 0.379904 +136.0757 36.122064 +137.0598 4.909189 +137.0836 2.784177 +138.055 4.326455 +138.0913 31.54632 +139.0628 3.128005 +139.0756 0.598059 +140.0706 1.968684 +141.0698 2.791803 +142.0499 9.148526 +142.065 0.485332 +142.0777 1.310792 +143.0731 1.138293 +143.0856 4.175812 +144.057 0.47407 +144.081 2.534319 +144.0935 1.250232 +145.0648 2.968424 +145.0888 2.033349 +145.101 3.117246 +146.0601 4.341845 +146.0966 2.768114 +147.0441 3.849614 +147.0678 2.702063 +147.0805 1.864119 +147.1041 0.286355 +147.117 0.494918 +148.0757 10.245629 +148.1121 1.414687 +149.0598 37.681196 +150.055 0.816392 +150.0915 2.969195 +150.1281 0.301885 +151.0751 0.34705 +152.0706 3.510807 +153.0698 0.497662 +154.0779 1.980974 +155.0603 0.425731 +156.0811 0.269288 +157.0886 0.689306 +157.1012 0.613366 +158.0727 0.666857 +158.0965 3.624933 +159.0802 2.070953 +159.117 0.701006 +160.0757 4.244778 +160.1121 2.944284 +161.0596 2.976767 +161.0836 0.587964 +161.0962 3.039837 +162.0913 4.030313 +162.1276 0.371589 +163.0629 0.510511 +163.0749 0.697721 +163.0992 0.377283 +163.1117 0.676158 +164.0705 21.28796 +164.1071 1.279924 +165.0909 0.448329 +166.0862 85.003632 +167.094 1.282982 +169.1011 0.608829 +170.0965 1.202123 +171.1045 0.658194 +172.0759 0.442375 +173.0835 0.519335 +173.0959 0.701476 +174.0912 1.999647 +175.0991 0.585354 +176.0708 1.724395 +176.1069 1.893788 +177.0911 0.549675 +178.1228 0.63867 +180.1383 1.223552 +186.1276 0.406434 +187.1119 0.619053 +188.1069 1.45955 +190.0865 0.584686 +190.1221 0.455148 +192.1019 0.433341 +194.1177 1.183197 +198.0909 0.540644 +204.102 0.546125 +204.1385 1.183643 +206.1539 0.290683 +208.1336 0.631684 +222.1488 1.864858 +234.1491 6.646424 +250.1438 1.758627 + +# SampleName = 1H-Benzotriazole-5-carboxylic acid +# InChI = InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) +# InChIKey = GUOVBFFLXKJFEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04760000001624576 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0455 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001111111000110000010100101000101100101101011111000000000000000000000000000 +50.0151 4.736209 +51.023 9.068734 +52.0182 11.011275 +52.0307 1.216107 +53.0022 6.919914 +53.0386 53.056509 +53.9975 1.550914 +54.0338 4.584006 +54.0464 1.039032 +55.0178 3.707319 +61.0073 2.090008 +62.0151 12.555578 +63.0229 100 +64.0182 20.909808 +64.0307 6.758183 +65.026 5.175082 +65.0386 41.793985 +66.0338 1.214772 +67.0179 0.237466 +67.029 0.292838 +67.9893 1.211473 +68.0131 12.379061 +68.9971 1.281101 +74.015 0.239745 +75.0103 0.313434 +76.0181 3.43158 +78.0338 4.192852 +79.0178 0.670967 +79.0417 1.662712 +80.0494 24.906619 +81.0335 18.549162 +82.0287 1.34997 +89.0259 1.942976 +90.0339 11.886192 +91.0291 0.985559 +91.0417 5.653715 +92.0369 0.575986 +92.0495 0.184209 +96.0444 0.911053 +103.0291 0.163976 +106.0287 0.595486 +107.0366 0.233907 +108.0444 7.799416 +118.0287 2.403672 +118.04 11.443061 +119.0478 8.420495 +124.0393 0.299951 +134.035 0.262491 +136.0505 0.152478 +151.0377 3.091556 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +54.0337 2.06909 +57.0447 3.909491 +58.995 0.775835 +59.9902 0.948779 +61.9792 0.591199 +68.0366 0.423185 +69.0447 3.688113 +70.995 20.605702 +71.9902 0.399842 +78.9403 1.866841 +79.0288 0.54011 +81.0446 1.288283 +82.0524 0.725462 +83.0603 1.579184 +83.9904 0.364722 +86.0058 15.902047 +87.014 0.431254 +87.9948 3.200735 +95.0479 0.381344 +96.0556 7.176547 +97.0398 0.701572 +97.0635 0.47775 +98.0057 1.410075 +98.0712 1.310425 +99.0011 1.032628 +100.009 0.568404 +101.0167 0.559513 +108.0555 1.685892 +109.0633 0.91052 +110.0712 37.190148 +111.079 30.249642 +112.0089 0.907423 +113.0167 81.246245 +115.0322 0.415326 +118.9586 0.432644 +119.9668 5.247072 +125.082 0.706375 +126.0119 2.98593 +127.0199 0.765575 +131.9669 100 +132.9746 9.206114 +138.0119 0.754346 +142.0433 1.687809 +146.9777 5.727603 +147.9853 1.497463 +153.0228 3.34804 +167.0383 2.21138 +168.0469 0.527785 +169.0543 4.039204 +171.973 1.468053 +174.9725 2.047159 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +70.04 0.189581 +139.0309 0.255229 +163.0311 0.151312 +164.0386 0.480968 +210.0442 0.145265 +251.0023 100 +263.002 0.176122 +264.981 0.234513 +273.0311 0.187123 +279.0335 0.382634 +291.0334 5.502318 +294.9909 0.105779 +309.008 0.288495 +309.0442 0.215043 +323.0231 2.243665 +337.0391 23.722702 +348.03 0.130888 +406.0718 19.392937 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +53.0386 1.234639 +58.0287 0.232139 +65.0386 0.218288 +67.0543 0.857105 +77.0387 17.978071 +78.0465 0.40705 +79.0543 1.275295 +81.0335 0.244419 +91.0543 28.005456 +93.07 34.405129 +94.0413 0.134997 +94.0778 0.720444 +95.0492 1.313247 +95.0856 0.269114 +103.0543 1.515324 +104.0622 0.420115 +105.0448 7.362155 +105.07 0.439354 +106.0415 0.104347 +107.0493 22.578176 +108.0569 0.182352 +109.0648 1.0454 +111.0263 0.310542 +119.0602 0.105308 +121.0648 100 +122.0726 73.104355 +123.0805 1.56154 +125.0419 0.466325 +126.0499 0.357705 +139.0216 0.203305 +153.037 1.072478 +154.0447 5.871383 +169.0681 0.800132 + +# SampleName = Tembotrione +# InChI = InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 +# InChIKey = IUQAXCIUEPFPSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0024279999593090906 +# MSLevel = MS2 +# IonizedPrecursorMass = 441.0381 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000001000100111100101100000100000001000011110001000000001100111100100000100000101110101010101010011111101011110101101111000000000000000000000000000 +121.0283 0.348708 +147.0442 0.180276 +149.023 0.470574 +166.9891 2.248783 +178.0176 0.298766 +184.9999 2.328611 +197.0593 0.2059 +198.0671 0.115603 +199.0752 0.257352 +202.0621 1.58352 +205.0411 0.582846 +211.0057 0.34292 +213.0543 0.205925 +213.091 0.841049 +214.0622 0.687147 +215.0255 0.112762 +219.0206 0.332155 +220.0285 0.453302 +227.0701 0.819919 +230.0572 1.425273 +232.0268 0.105004 +232.0377 0.376739 +233.0363 3.032018 +240.0779 1.189363 +241.0495 1.286469 +241.0857 10.896958 +242.0571 5.141628 +242.0934 2.147869 +243.065 5.655085 +245.0445 0.968709 +246.0343 4.474266 +246.0524 0.2465 +259.0601 0.391994 +260.0234 4.888648 +261.0312 14.821681 +262.0388 100 +272.0136 0.225801 +277.0261 3.003278 +287.0372 0.239919 +289.0163 1.793724 +290.024 8.111242 +291.0315 0.452695 +305.0475 18.395373 +341.0241 3.147674 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.041460000034021505 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.0519 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +68.0254 100 +68.0271 5.173672 +95.0138 6.015767 +125.0161 5.791209 +130.0174 4.571374 +151.04 30.717224 +151.0763 5.497678 + +# SampleName = Bisperfluorodecyl phosphate +# InChI = InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) +# InChIKey = AFWOYEYXUDHGHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.030878000075063028 +# MSLevel = MS2 +# IonizedPrecursorMass = 990.9768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000001000001000000000000000000001000000000000000000001100000000001000110100100000100000101010101010001110000011100001010101000010000000000000000000000000000 +544.9781 100 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +110.0713 0.490236 +113.0168 1.877031 +119.9669 0.445304 +131.9669 40.854664 +143.051 2.354046 +146.9777 1.066056 +148.9935 0.47083 +167.0384 0.289916 +168.0464 44.987276 +169.0541 100 +172.9807 2.257874 +174.9728 0.570308 +185.0489 0.494508 +186.9964 0.990433 +188.004 0.151496 +203.0151 3.370828 +204.023 8.721332 +206.0148 16.200343 +220.0178 7.55359 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +141.0143 36.271653 +158.041 100 +197.9683 21.040673 + +# SampleName = 2-Mercaptobenzothiazole +# InChI = InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) +# InChIKey = YXIWHUQXZSMYRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017159999998739295 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9936 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100000001000010001100000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +50.0151 1.135742 +51.0228 0.831528 +53.0022 0.795507 +53.0386 7.499226 +55.0179 0.488288 +56.0494 0.101061 +57.9872 1.12141 +59.9903 0.125024 +62.015 0.109091 +63.0229 8.77254 +64.0182 1.392128 +64.0307 0.347277 +65.0386 100 +66.0338 0.48555 +66.0464 8.208133 +67.0417 0.129813 +68.9793 11.837647 +75.0228 0.124781 +77.0385 17.232207 +78.0464 0.11638 +80.0494 34.411252 +81.0335 1.499112 +81.9871 3.546152 +82.9949 1.073293 +84.0028 2.411456 +90.0339 18.700531 +91.0417 8.665902 +92.0495 10.423358 +92.9794 1.053475 +94.0413 0.309942 +95.0492 30.472062 +96.0028 0.114336 +97.0107 3.161846 +103.0417 0.333734 +104.0495 0.281557 +105.0448 14.703383 +106.995 4.456389 +108.0028 38.764447 +109.0107 49.356255 +110.0185 12.343034 +123.0138 0.337486 +124.0216 16.424475 +132.9981 1.069042 +134.0059 7.522602 +135.0137 84.60534 +136.0216 27.094345 +140.9829 0.588169 +150.0009 0.313152 +152.0165 0.320654 +166.9857 0.659235 +167.9936 2.893482 + +# SampleName = Di-tert-butyl dicarbonate +# InChI = InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3 +# InChIKey = DYHSDKLCOJIUFX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04767599997990146 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.1081 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000001000000000000000000000000000000000000000000000000001000000010000000000000010000000000000000100000100000000001001000000000100011000010010010100101100010000000000000000000000000000 +130.0172 100 +131.0135 33.196174 + +# SampleName = Tetraglyme +# InChI = InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +# InChIKey = ZUHZGEOKBKGPSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.154 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000001000000000000000100100110100000001011001000001010000011010001010101100010000000000000000000000000000 +59.0491 70.708789 +73.0647 0.26088 +89.0597 3.839534 +103.0754 100 +133.0859 1.979496 +147.1016 10.928668 +165.112 0.178997 + +# SampleName = Rufinamide +# InChI = InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17) +# InChIKey = POGQSBRIGCQNEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006684000027235015 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0739 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000001100000000100000000000010000100001011110010001000010111100100000010011100001011110111000110010011100101000101101011110011111000000000000000000000000000 +57.0135 0.430174 +63.0229 0.311957 +68.0131 0.106231 +75.0041 0.212273 +75.0229 0.132965 +77.0198 1.016909 +77.0386 0.529102 +81.0135 0.356444 +83.0292 0.294993 +95.0492 1.254054 +101.0198 5.973493 +105.0447 0.507379 +107.0292 5.200642 +109.0449 0.815134 +119.0293 0.148123 +121.045 0.121613 +126.034 0.103658 +127.0355 100 +129.0447 0.162487 +135.0479 0.150733 +139.0357 0.291553 +140.0307 0.172567 +142.0464 0.462843 +147.0354 0.52463 +148.0558 0.565545 +154.0402 0.210127 +166.0464 1.32407 + +# SampleName = Prilocaine +# InChI = InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) +# InChIKey = MVFGUOIZUNYYSO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039259999965679526 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.1648 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100100000000110010000100010001011101111110010001000010101001101101001111101011110111111000000000000000000000000000 +58.0653 0.79897 +86.0965 100 +91.0544 0.557755 +93.0575 1.584671 +108.081 1.020727 +109.065 0.750107 +118.0653 1.110978 +134.0967 0.270847 +136.076 1.782923 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +88.0755 10.334689 +170.0234 6.236783 +196.1662 8.520932 +200.035 8.608041 +245.0931 7.017821 +273.0874 34.272956 +275.1023 14.49585 +293.8959 19.617897 +317.963 14.021169 +325.9312 12.98175 +328.9185 23.396043 +339.1231 8.444543 +339.9103 12.617229 +343.9414 50.055616 +357.9217 12.365014 +358.9298 8.353145 +361.9524 13.564714 +369.9189 10.893263 +387.9302 13.740542 +400.9992 100 +405.9437 17.655652 +423.8327 11.3071 +426.9778 15.445747 +431.0085 28.423476 +439.7916 37.429542 +451.8212 6.769894 +456.9908 9.284548 +457.8002 8.764303 +497.834 46.850785 +554.8918 35.374826 +584.906 8.798074 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006347999999434251 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0686 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +50.0035 0.494087 +56.9804 2.311927 +57.9757 6.261719 +61.9706 23.376147 +64.0192 6.429791 +74.0037 1.809607 +88.0191 4.472597 +89.027 1.904498 +101.0146 0.731544 +104.038 5.161517 +106.0172 1.612817 +107.9913 0.667576 +108.9991 0.367737 +115.0302 100 +116.038 20.828152 +117.0459 4.213913 +120.9991 0.656303 +132.0329 46.933574 +135.0023 4.712667 +148.0099 0.460297 +162.9972 3.883396 +164.0049 7.271636 + +# SampleName = Lansoprazole +# InChI = InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +# InChIKey = MJIHNNLFOKEZEW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006347999999434251 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.0686 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100000101010101010000101000011110011001111101110010001110111100001010011000111100101111011101111111000000000000000000000000000 +57.9757 0.253867 +61.9706 0.275343 +106.0172 1.16502 +115.0301 0.689128 +116.038 8.39598 +117.0458 0.167394 +119.0251 0.111112 +120.9991 1.201225 +132.0328 8.430415 +135.0021 0.593221 +136.0098 0.409729 +148.0098 0.164469 +149.0179 0.801258 +162.9972 2.591784 +164.005 100 + +# SampleName = Furalaxyl +# InChI = InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 +# InChIKey = CIEXPHRYOLIQQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1387 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010100000011011000000000000010100001000011011000000101110011001010111010101111111111000000000000000000000000000 +83.0128 0.707414 +95.0128 100 +105.0698 0.215592 +132.0807 0.1086 +146.0965 0.145328 +148.0756 0.176649 +148.1121 0.107882 + +# SampleName = Chlorthalidone +# InChI = InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) +# InChIKey = JIVPVXMEBJLZRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01848800002335338 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.0201 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010100111110100101000100001001011001110010101000011101110010100001010110111100110010110110111110101110001111011111000000000000000000000000000 +241.0054 0.243324 +242.0118 0.239732 +243.0209 0.319341 +304.9685 0.123506 +321.9936 100 + +# SampleName = Zonisamide +# InChI = InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) +# InChIKey = UBQNRHZMVUUOMG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012884000000212836 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0183 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000101101100010101010100000011011000100000101100011011100001100001001110110000101000111000101010101111011001011111000000000000000000000000000 +61.9706 2.693883 +63.9624 7.605149 +64.9703 0.488892 +65.0397 2.636334 +77.9655 4.441189 +78.9733 22.210991 +79.9812 0.744631 +89.0398 0.184656 +90.0349 10.501483 +91.0553 8.538657 +93.0346 19.945179 +93.9605 1.036673 +102.035 0.155646 +106.0425 0.462498 +107.0503 6.907638 +117.0348 23.68565 +118.03 98.898962 +119.0502 100 +132.0456 0.741523 + +# SampleName = Tolnaftate +# InChI = InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 +# InChIKey = FUSNMLFNXJSCDI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03883599998744103 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1104 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000100000001000100100001000000010001100010110001000010011100000101000000011100111010001110111111000000000000000000000000000 +91.0541 2.982556 +120.0808 28.715527 +148.0759 100 +164.053 43.970008 +180.0479 13.657223 + +# SampleName = Pregabalin +# InChI = InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 +# InChIKey = AYXYPKUFHZROOJ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.047215999984473456 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1187 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001000100100000011001000011000001100000000110101111111110010000000000000000000000000000 +82.0299 0.823224 +130.0172 3.580176 +140.1081 12.902381 +158.1186 100 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +111.0261 0.990035 +125.0153 3.483439 +140.0259 0.682141 +141.0101 0.782526 +152.0263 25.672351 +169.0052 7.586526 +170.0368 21.27552 +198.0318 100 +262.0454 0.512936 +308.0508 26.460981 + +# SampleName = Acemetacin +# InChI = InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) +# InChIKey = FSQKKOOTNAMONP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04097600003660773 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.0895 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010101000011001000010111010110110011000111011101001010111110011110111011111111111111000000000000000000000000000 +138.9946 100 +174.0911 5.211722 + +# SampleName = Triflumuron +# InChI = InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) +# InChIKey = XAIPTRIXGHTTNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01948000004858841 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.0405 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010110001010010011100010111000100111110101110101111011111000000000000000000000000000 +75.0227 0.316655 +93.0335 0.119397 +95.0491 1.016616 +105.0447 0.216489 +110.9993 0.41258 +111.044 0.307027 +113.0152 10.522479 +129.0102 0.654771 +138.0107 0.941482 +138.9945 100 +156.0211 88.396536 +176.0317 0.230709 +178.0473 3.132638 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +91.0543 44.288789 +119.0856 100 +136.1122 13.835407 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01014399998666704 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.0709 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +53.0387 0.657851 +55.0543 5.494392 +67.0541 0.118438 +69.0699 4.725605 +97.1012 100 +142.0056 5.023393 +143.0133 8.821334 +176.9741 0.106477 +177.9821 2.737791 +284.0605 0.10858 +302.071 3.242145 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +58.0651 5.170969 +70.0652 2.403353 +77.0387 1.700086 +79.0542 4.437905 +84.0807 17.834865 +85.0885 2.576767 +91.0542 100 +103.0542 6.774234 +105.0699 86.333017 +115.0542 18.02881 +117.0699 80.737676 +128.0621 3.869301 +129.0698 28.189927 +141.0698 10.055137 +142.0773 0.935636 +153.0698 5.175335 +154.0777 3.293241 +155.0605 3.751171 +155.0854 24.238389 +165.0696 3.196994 +167.0858 1.004577 +178.0776 30.995631 +179.0855 28.729374 +189.07 2.020419 +190.0776 11.942392 +191.0855 81.369667 +192.0932 15.321132 +193.1012 7.999472 +202.0778 4.479491 +203.0855 50.751923 +204.0933 33.532516 +205.1011 30.579509 +215.0856 1.935134 +216.0935 3.327708 +217.1011 23.782024 +218.1089 44.385759 +231.117 1.292927 + +# SampleName = Flonicamid +# InChI = InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) +# InChIKey = RLQJEEJISHYWON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02752800000394018 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0536 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000000000000010000000000001110000000001010000110100000110011100001010100001000000010011100101000001001011110011111000000000000000000000000000 +98.0401 0.32507 +126.0352 0.162699 +128.0301 0.338475 +129.0382 0.454475 +131.0238 0.181635 +134.0473 1.01358 +135.0355 0.149316 +144.0254 0.40948 +146.0206 1.073203 +147.029 0.412672 +148.0368 19.193379 +155.0415 0.69832 +162.0466 0.221648 +174.0162 50.802935 +175.048 0.372609 +176.0318 17.402669 +183.0364 8.699334 +187.0477 0.161515 +190.0414 0.331347 +192.0273 0.109328 +201.028 0.131105 +203.0428 100 +210.0474 0.24407 +230.0538 60.157699 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +55.0542 39.790414 +118.0648 2.707112 +128.0621 2.38422 +129.0693 2.699172 +146.0601 4.350109 +147.0676 4.402926 +148.0754 4.863161 +153.0695 6.763837 +155.0862 2.730678 +160.075 4.403796 +161.0598 24.62748 +165.0697 4.892054 +167.0861 4.284844 +169.0652 3.599921 +171.0801 3.155771 +173.0597 10.051418 +179.0849 3.999656 +181.065 11.271678 +182.0969 4.30344 +183.081 3.603148 +185.0598 10.24542 +195.0806 4.884472 +197.0592 3.385684 +198.0667 4.102625 +199.0755 11.509019 +200.0709 4.474287 +200.1073 6.773724 +210.091 7.106503 +212.0706 100 +213.0793 17.865078 +214.0856 3.208382 +225.0911 2.229049 +226.0863 27.180805 +227.0701 5.921591 +227.0944 2.85214 +228.1019 38.643104 +238.1221 2.832981 +241.1107 2.685648 +242.1173 4.610759 +252.1016 9.28289 +267.1253 57.423581 +270.1128 22.971267 +282.15 8.988583 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +132.0328 100 +133.0408 93.991839 +147.0196 10.635066 +190.0662 9.21937 +281.1089 11.093093 +309.075 8.055288 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +57.0699 29.178884 +70.0288 8.382396 +85.1009 7.170428 +88.0392 12.633286 +91.0542 41.47729 +93.07 4.376686 +103.0542 27.195309 +120.0808 100 +121.0649 6.447371 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +61.9708 0.245883 +105.9602 0.387371 +181.9918 100 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +57.0698 5.718523 +58.0651 100 +62.06 9.472368 +71.0856 1.114101 +72.0806 0.302752 +85.1013 0.242831 +184.2059 4.522487 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +65.0387 0.575569 +77.0386 1.048672 +79.0544 2.682946 +91.0538 0.254012 +92.0496 2.903243 +104.0494 1.06988 +105.0338 0.727042 +105.0447 0.464508 +106.0652 9.36267 +115.0542 2.078565 +116.0496 0.381503 +117.0573 0.356358 +118.0654 0.28456 +119.0606 1.066234 +120.0685 0.332752 +128.0622 1.308839 +129.0447 0.682296 +129.0701 1.66404 +131.0605 2.959886 +132.0687 0.821697 +133.0284 2.149848 +133.0762 2.583876 +139.0546 0.495774 +141.0699 1.609973 +142.053 0.379246 +143.0605 3.057666 +144.0684 1.28378 +145.0762 1.932992 +147.0555 0.415353 +151.0538 0.266594 +152.0622 7.425109 +153.0702 3.716599 +154.0779 1.983929 +155.0604 1.31299 +155.0857 3.930756 +156.0685 0.43944 +157.0761 2.00437 +158.0838 1.535127 +165.07 24.395503 +167.0862 1.185472 +168.0569 2.220226 +168.0805 0.259522 +169.0761 0.616907 +170.0714 2.119683 +171.0918 1.683166 +176.0581 0.735334 +181.0651 0.71864 +183.0808 1.762044 +184.0876 0.694614 +185.1077 0.438201 +192.0681 0.273426 +193.0653 8.560439 +195.0918 0.839685 +198.1025 0.394716 +206.0839 1.714771 +207.0914 2.588046 +209.1074 0.478911 +211.0754 4.811574 +220.0871 5.502905 +221.1048 3.008382 +222.1145 1.25551 +231.0796 1.3737 +232.0871 2.524246 +233.095 2.747848 +234.1028 9.325639 +235.1109 0.654711 +236.118 0.985966 +244.0869 0.717419 +247.1093 3.410105 +248.1171 1.753427 +254.1042 0.568126 +259.0978 5.00331 +260.1058 16.572615 +261.1137 100 +262.1201 5.508912 +263.1294 0.478102 +272.1049 1.001768 +273.1134 9.720745 +274.1215 15.232339 +275.1292 43.437171 +276.1371 45.876034 +277.1412 1.987277 +279.0996 0.667421 +286.1209 0.709983 +287.1291 8.612617 +288.1372 3.872111 +289.1449 23.848814 +301.1447 2.297954 +303.1604 9.638328 +305.1762 0.720943 +409.1452 0.442138 +423.1585 0.827131 +424.1665 0.524408 +425.1747 1.054833 +437.1415 0.335261 +439.1904 0.531685 +451.1558 0.887586 +465.1689 0.557842 +469.1667 0.47219 +483.1808 0.820679 +497.2588 1.265126 + +# SampleName = Difenoconazole +# InChI = InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +# InChIKey = BQYJATMQXGBDHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027236000050834264 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.072 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101110100001111111111001010011000111110101011011111111111000000000000000000000000000 +337.0388 3.581117 +406.0712 100 + +# SampleName = 2-Imidazolidinethione +# InChI = InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) +# InChIKey = PDQAZBWRQCGBEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.045192000001748056 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.0324 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000100000000001011101110000101100001000100010100001100000111110000010010000011000100001101101011010010001000000000000000000000000000 +58.0526 0.175563 +58.995 4.19628 +59.0604 0.301218 +59.9903 5.592063 +69.0447 1.901827 +70.0525 1.017171 +74.0059 0.174227 +76.0215 2.139083 +83.9903 0.214572 +85.0397 0.182577 +86.0059 24.516391 +103.0324 100 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +120.9952 13.505003 +158.9913 4.934036 +187.0476 88.970117 +217.0328 100 +325.9817 1.600996 +431.0678 63.089322 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +54.0338 0.871524 +57.0447 0.731192 +63.9949 0.433381 +69.0448 0.199518 +70.995 1.8705 +78.9403 0.269888 +86.0059 2.7863 +87.0136 0.271246 +87.9946 0.229961 +96.0554 0.21259 +97.0636 0.19092 +108.056 0.224601 +109.0633 0.834969 +110.0713 24.184893 +111.079 9.62195 +112.0089 0.600113 +113.0168 47.585413 +118.9592 0.246114 +119.9668 1.903519 +121.9825 0.45563 +125.0821 0.629785 +126.0118 0.261173 +127.0198 1.436092 +131.9668 100 +132.9746 1.625132 +135.0665 0.243173 +138.0125 0.27644 +141.0354 0.349427 +142.0432 2.452199 +143.051 0.458687 +145.97 0.244283 +146.9778 4.310058 +147.9855 4.416593 +148.9934 0.169689 +152.0275 0.255151 +153.0229 2.123373 +167.0385 2.041159 +168.0464 4.48157 +169.0542 34.505124 +171.9727 0.651107 +172.9809 1.430683 +174.9726 4.15006 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +57.0698 4.698125 +58.0651 100 +62.06 5.763841 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +147.0803 4.43831 +173.0966 2.142536 +265.159 5.067829 +279.1748 7.375406 +289.1584 8.881798 +307.1689 34.301287 +325.1795 41.829361 +343.19 100 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +132.0328 89.213059 +133.0407 100 +147.0198 14.016396 +190.066 27.787143 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029436000005489404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1642 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +53.0387 0.601506 +55.0543 7.846236 +57.0335 0.22497 +57.0699 4.026889 +59.0492 5.443607 +69.0699 1.386635 +71.0491 2.428405 +73.0648 5.537289 +83.0855 92.854139 +87.0441 0.8309 +95.0856 0.182651 +101.0962 2.131683 +105.0701 0.11431 +108.0571 0.207366 +111.0804 1.326942 +123.0804 24.539023 +129.091 100 +135.0805 0.859544 +161.0961 2.829318 +191.1797 0.230695 +205.159 1.048205 +233.1539 0.20471 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +218.1189 8.274838 +220.1345 100 + +# SampleName = Flufenamic acid +# InChI = InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) +# InChIKey = LPEPZBJOKDYZAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03922000001921333 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0736 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000000000000000000000000000000000000000100000000110000100000000011011000010111000100001100101100101111011111000000000000000000000000000 +167.0728 0.616532 +195.0677 0.902176 +196.0554 0.248702 +216.0619 0.729596 +244.0569 6.504767 +263.0554 0.249295 +264.063 100 + +# SampleName = Ethambutol +# InChI = InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 +# InChIKey = AEUTYOVWOVBAKS-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100100000001100010000100010001101101010100010001011010000001100100001110101011111110010000000000000000000000000000 +116.1067 100 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +65.0386 0.694325 +79.0542 0.115369 +89.0388 0.154619 +91.0543 100 +119.0861 0.304726 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +77.0386 3.187835 +105.0452 0.685083 +111.0263 1.89024 +113.0154 13.143767 +125.0155 50.713189 +140.0263 11.593042 +141.0104 57.701786 +152.0264 53.549393 +169.0054 100 +170.0369 20.111005 +198.032 9.906834 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +425.1527 100 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.123 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +80.0494 2.379532 +84.0807 5.015929 +94.065 0.36775 +106.065 9.364635 +117.0572 1.213291 +120.0807 3.287062 +130.0651 9.375697 +132.0807 30.447143 +163.1229 100 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +70.0648 14.741417 +101.9975 16.49478 +160.0391 11.524141 +170.0237 100 +185.0709 26.348032 +186.0183 18.711663 +187.0264 22.755263 +188.0337 31.585918 +196.1665 9.579264 +200.034 41.674299 +201.0417 30.365859 +202.0496 15.162509 +205.0372 9.200201 +213.0652 16.118096 +215.0815 11.195832 +218.0442 30.403924 +243.0756 11.256101 +269.941 27.368646 +285.9359 58.31777 +293.897 34.620402 +295.9194 24.895222 +299.953 9.733903 +313.9306 53.468464 +317.9627 31.073231 +339.9103 13.287021 +343.9403 36.596207 +355.8033 12.264028 +357.9217 12.946816 +383.8002 39.236958 +385.8164 12.355621 +400.9977 16.681139 +423.8332 16.045932 + +# SampleName = Fenhexamid +# InChI = InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) +# InChIKey = VDLGAVXLJYLFDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0564 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000001001110000000000100011010110111110000001111010111000100011101001010011111111111000000000000000000000000000 +103.0063 4.942562 +120.009 1.244134 +132.0091 2.317151 +138.9831 24.051265 +154.9779 3.288298 +155.9858 12.535294 +157.0532 4.725548 +159.0325 2.690619 +166.9778 2.570418 +167.9859 5.550027 +168.0817 0.875204 +170.0244 0.75948 +172.0403 0.905109 +174.9593 2.107523 +180.9937 40.612518 +182.9726 3.026206 +184.0405 8.555133 +184.0767 7.689884 +185.0481 6.178021 +185.0848 5.606509 +191.986 17.604715 +192.9936 29.99429 +194.0014 22.148781 +195.0092 7.330539 +198.0562 1.412562 +200.1082 2.452915 +206.0017 2.234771 +207.0092 2.918119 +208.0172 10.255185 +212.0717 16.251144 +213.0794 2.9151 +220.0171 71.192332 +221.0248 29.126772 +234.0329 2.770321 +248.0484 100 +249.0563 10.852424 +264.0794 3.169366 + +# SampleName = Dimethomorph +# InChI = InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ +# InChIKey = QNBTYORWCCMPQP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.011863999986871931 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.131 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001001100000000111000011010011100100010111110001101110011111001010011010011111111011111111111111000000000000000000000000000 +70.0288 7.874623 +77.0385 0.263441 +79.0542 0.285866 +86.0601 0.111421 +105.045 0.117667 +109.0648 0.586348 +110.9995 0.206189 +114.055 4.46212 +121.0284 0.235844 +122.0362 1.171328 +125.0153 8.978696 +131.0493 0.226538 +135.0435 0.123834 +137.0152 0.597304 +137.0597 2.592465 +138.9946 28.044073 +150.0309 0.17786 +152.0614 0.188454 +155.0702 0.197245 +162.9946 0.599835 +165.0546 100 +166.0785 0.169434 +167.0855 1.145388 +177.0703 0.312197 +178.0778 0.760357 +179.0857 0.393861 +181.0646 0.123899 +187.0309 0.212058 +194.0719 0.237364 +195.0805 3.640027 +199.0307 0.778844 +200.0386 0.116644 +201.0465 0.429454 +205.0646 0.297418 +206.0723 0.288809 +207.0802 0.303623 +208.0524 0.20309 +208.0882 0.2312 +209.0963 0.243569 +210.1035 0.464599 +212.039 0.413427 +213.0467 0.610672 +215.0259 4.214886 +223.0753 5.619437 +226.018 0.454872 +227.0258 2.269989 +228.0335 1.101455 +229.0415 2.063438 +230.0492 1.08155 +235.0753 1.961306 +237.0918 0.144731 +238.0988 10.548669 +239.0248 0.297075 +240.0336 0.787412 +241.0415 1.196257 +242.0493 23.063797 +243.0207 7.340731 +243.057 1.237087 +251.07 0.939771 +255.0203 0.17745 +256.0283 0.759082 +257.0364 4.204134 +258.0442 21.514563 +261.0677 0.373549 +266.0936 2.022686 +269.0368 0.491778 +270.0441 3.608196 +271.0154 0.4652 +271.0532 0.229362 +273.0676 22.71462 +285.031 0.839349 +286.039 1.849909 +287.0466 0.145567 +301.0626 15.447529 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.038291999999273685 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1757 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +67.0543 0.474451 +69.0699 26.353363 +86.0964 100 +131.0601 0.110737 +132.0683 0.703185 +144.0683 0.328514 +160.0632 1.319095 +172.063 0.109593 +174.0788 4.062493 +175.0865 64.363355 +186.0791 0.226508 +187.0866 12.269347 +201.1019 0.527352 +227.1178 0.14725 +241.1335 16.320301 +243.1492 26.982058 + +# SampleName = Rivastigmine +# InChI = InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 +# InChIKey = XSVMFMHYUFZWBK-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00394399998526751 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1754 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000010000000000110000001000000100000100010111101000011001100000000001001111000111011111111111111000000000000000000000000000 +56.0495 0.228042 +58.0288 19.745287 +58.0652 1.96157 +79.0542 0.395601 +86.06 100 +93.0698 1.566817 +105.0699 1.876741 +107.0855 0.456154 +114.055 0.281067 +121.0648 1.488438 +121.1011 1.65882 +131.0856 0.514161 +135.0804 0.679594 +149.0598 1.143936 +149.096 0.587671 +162.1275 0.284314 +178.1224 0.476518 +206.1176 68.375725 +224.1282 0.587569 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +167.0415 17.001128 +187.0477 100 +217.0328 74.336132 + +# SampleName = Morphine +# InChI = InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 +# InChIKey = BQJCRHHNABKAKU-KBQPJGBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030532000039329432 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111010000011100011111101011011111111111000000000000000000000000000 +121.0648 2.182889 +123.0441 1.644377 +141.0698 0.413005 +145.0648 2.011117 +146.0965 0.513609 +147.044 5.980261 +153.0704 0.980229 +155.0856 7.218212 +157.0641 0.773236 +158.0969 0.510255 +161.0597 1.835909 +162.0914 2.514875 +164.1065 0.664299 +165.0707 4.803743 +166.0864 3.46555 +171.0442 0.565413 +173.0598 12.576921 +173.0962 3.217212 +178.0863 4.677967 +179.086 0.599583 +181.0648 2.528688 +181.1012 0.853869 +183.0805 20.188857 +185.0598 11.219516 +187.0753 1.827893 +191.0855 4.283754 +193.0648 8.500897 +193.1009 1.901619 +195.0805 0.939024 +199.0753 3.36241 +201.0912 100 +203.0846 1.042036 +205.1003 0.740106 +207.0809 1.977718 +208.0888 0.711557 +209.0599 5.577552 +209.0958 3.436557 +211.0754 32.197245 +219.0805 8.082926 +221.0961 6.229382 +223.112 1.398645 +225.0909 2.286566 +227.0704 3.165934 +227.1066 1.488545 +229.0861 52.123179 +237.0909 7.387939 +239.1066 8.320373 +240.1394 0.845081 +243.1007 0.703494 +250.1218 0.80695 +255.1013 1.458488 +268.1332 32.398746 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +66.0099 12.135177 +123.0316 3.50763 +136.013 7.04659 +161.0084 10.781895 +163.0243 0.507526 +178.0111 1.168699 +193.0348 100 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +65.0386 0.639994 +79.0543 0.158687 +91.0543 100 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +147.0809 12.60015 +279.1745 6.153234 +289.1597 8.779108 +307.1694 32.120398 +325.179 58.763202 +343.1902 100 +361.2007 31.708946 + +# SampleName = N-(2,4-dimethylphenyl)formamide +# InChI = InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) +# InChIKey = JOFDPSBOUCXJCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03997199999616896 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0913 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010100001010000001000000101000100001000011000001110111111000000000000000000000000000 +77.0384 0.132339 +79.0542 0.111409 +95.0856 0.103858 +105.0699 8.887404 +106.0648 0.198175 +107.073 4.829528 +117.0573 1.733551 +122.0965 8.187529 +123.0805 11.928543 +132.0808 20.575 +133.0761 0.480145 +135.0677 0.101494 +150.0914 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +164.0956 0.393533 +175.124 0.129277 +177.071 0.55869 +193.1345 100 +259.1372 0.15893 +260.1442 0.214619 +287.155 2.174198 +353.2019 1.085286 +371.2124 4.044822 +399.2187 87.500322 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +66.0099 83.602123 +123.0315 32.065652 +136.013 42.032225 +161.0083 72.346221 +178.0114 2.853906 +179.0173 3.227492 +193.0346 100 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +115.0504 0.116154 +115.0544 0.163048 +117.0698 0.202212 +133.0882 0.132169 +148.1121 63.839567 +166.1227 100 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +69.0695 0.304541 +141.0108 0.149208 +166.1103 0.203693 +197.0723 1.00529 +225.0682 0.367981 +293.1055 100 + +# SampleName = Perfluorononanoic acid +# InChI = InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) +# InChIKey = UZUFPBIDKMEQEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03301200001715188 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9632 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9901 100 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +53.0384 2.977269 +55.0542 27.266561 +80.0492 2.096177 +115.0541 4.765886 +118.0647 3.02752 +128.0623 2.704663 +129.0698 2.358084 +141.07 4.226774 +145.0645 4.760367 +146.0599 3.163024 +147.0444 3.929236 +152.0619 4.916882 +153.0699 11.051753 +155.0855 4.73834 +156.0814 2.851156 +157.0651 5.53902 +160.0764 2.162549 +161.0594 17.23673 +165.0698 7.917292 +167.0729 2.682974 +168.0803 3.18602 +169.0647 3.467776 +171.0436 2.232213 +171.0812 2.66206 +173.0602 6.201873 +179.0856 3.025487 +180.081 3.816098 +181.0644 6.234986 +184.0522 4.43446 +184.0755 15.828048 +185.06 12.430324 +185.0835 2.624106 +194.0964 2.90562 +195.0807 2.429878 +196.0748 3.304774 +198.0914 4.116734 +200.071 3.49082 +200.1069 3.861847 +210.092 5.608443 +211.0636 12.834174 +212.0705 100 +213.0784 12.453174 +226.0859 14.880244 +228.1027 7.491947 +238.1231 2.243396 +240.1019 4.04736 +252.1012 3.993817 +267.1248 6.513644 +270.1118 1.887571 + +# SampleName = Ethambutol +# InChI = InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 +# InChIKey = AEUTYOVWOVBAKS-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1911 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100100000001100010000100010001101101010100010001011010000001100100001110101011111110010000000000000000000000000000 +116.107 100 + +# SampleName = Irbesartan +# InChI = InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) +# InChIKey = YOSHYTLCDANDAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01648399995701766 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.2252 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100001011110010100000010111100100001000011101111111110110111100000011000111101101101111010111111000000000000000000000000000 +95.0247 8.601088 +121.0407 100 +164.0954 49.201443 +193.1346 41.630931 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +498.2371 0.962332 +515.2443 100 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +58.0651 2.425171 +62.06 0.310873 +184.2059 1.297534 +202.2164 100 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +193.065 7.5608 +194.0682 0.236708 +211.0755 11.810309 +261.115 0.547472 +262.1219 0.260525 +275.1292 1.283018 +276.1374 53.458076 +277.1407 1.615448 +288.1371 0.125156 +289.1448 9.1076 +290.149 0.306725 +302.1538 0.156206 +303.1605 5.726611 +305.1761 12.053945 +306.1794 0.266671 +317.1761 5.12253 +318.18 0.207344 +455.1878 0.275154 +467.1865 1.694613 +468.1931 0.418211 +471.2548 0.395926 +483.2197 0.263183 +485.198 0.824909 +486.2069 0.239949 +497.2342 100 +498.2369 7.272177 +515.2441 43.644563 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0495 12.913704 +70.0652 7.746981 +77.0384 0.774424 +79.0541 1.036045 +91.0543 51.572221 +92.0623 1.264298 +93.0699 2.098205 +104.0621 6.868958 +105.0699 3.877947 +115.0543 72.503377 +116.062 9.404985 +117.0699 65.880651 +118.0651 5.222187 +120.0813 1.043466 +130.0652 0.959904 +132.0808 32.669097 +133.0886 100 +148.1121 33.962539 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +132.0328 100 +133.0407 97.475989 +147.0203 23.152893 +161.0718 21.937431 +176.0228 10.186377 +190.0659 10.271386 +195.0823 6.970361 +205.0626 13.60087 +281.1082 9.218598 +292.0997 16.320786 +293.1081 54.683291 +306.1027 16.154257 +309.1029 91.622862 +324.1151 13.398905 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +164.0619 0.83533 +165.0697 100 +166.0775 74.351882 +199.0303 2.607253 +201.0474 2.176939 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +115.0507 0.108153 +117.0699 0.383251 +132.0805 0.137877 +133.0886 0.339336 +135.0804 1.364181 +148.1121 100 +166.1227 28.973691 + +# SampleName = DDAO +# InChI = InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 +# InChIKey = ZRKZFNZPJKEWPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04048399998168861 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.2165 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000101000001001101110110010100011001000001001000001110001011010110010000000000000000000000000000 +202.2163 100 + +# SampleName = Eprosartan +# InChI = InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ +# InChIKey = OROAFUQRIXKEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04575200006229352 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.153 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000000010000000000000010000000001110101010100101000001001100000000001101110101111011011010000111110101011101001111111111111000000000000000000000000000 +135.044 0.753843 +163.1229 14.157938 +179.1176 0.502823 +189.1025 1.609562 +205.0969 1.701381 +207.1129 100 +245.1105 10.551729 +272.0978 8.262852 +273.1055 23.271014 +290.1078 3.343809 +291.1157 1.731626 +297.1592 1.625113 +311.1401 1.580237 +323.1381 1.740888 +341.1495 84.337324 +379.147 7.455311 +381.1636 1.848195 +389.1319 7.043286 +407.1422 60.337279 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +241.0305 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0697 26.159562 +166.0774 94.566118 +193.0758 7.323078 +201.0462 100 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 +# InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04009999997833802 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1226 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0494 0.58728 +57.0335 0.100155 +70.0651 0.493597 +91.0542 0.388319 +93.0696 0.105087 +115.054 0.247687 +117.0699 4.893021 +132.0812 0.200241 +133.0885 3.22435 +135.0805 1.871043 +148.1121 100 +166.1228 3.656877 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0672 1.629242 +187.1075 3.161621 +201.0462 63.657259 +389.1619 100 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0863 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +58.0287 0.623518 +91.0539 0.299043 +103.0541 0.38305 +115.0539 0.638465 +117.0697 12.432035 +127.0539 0.43826 +144.0565 0.133619 +145.0647 100 +155.0601 5.895626 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +66.0098 1.037166 +136.0126 1.175593 +193.0347 100 +223.9994 0.346638 + +# SampleName = Gemfibrozil +# InChI = InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) +# InChIKey = HEMJJKBWTPKOJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029436000005489404 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1642 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100000000000000001100110110100001001100001000001101011011011011110101101111000000000000000000000000000 +53.0386 0.419551 +55.0543 4.025764 +57.0336 0.115644 +57.0699 1.401301 +59.0492 2.175633 +69.0699 0.144531 +71.0491 0.677003 +73.0648 1.379531 +83.0855 80.053791 +87.0441 0.115571 +101.0961 0.631335 +111.0804 0.478749 +123.0804 17.493443 +129.091 100 +135.0803 0.818963 +161.0962 1.475724 +191.1795 0.160415 +205.1588 9.849432 +233.1536 7.385198 + +# SampleName = Famoxadone +# InChI = InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 +# InChIKey = PCCSBWNGDMYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1339 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000100001000010001001001001000000010000010010111100000000100010110001001111111100000101110010111110101110101111111111000000000000000000000000000 +89.0708 1.852663 +92.0493 3.307581 +93.0573 8.2494 +107.0604 15.171101 +146.0603 1.581071 +161.0709 5.303977 +193.089 2.186585 +195.0805 19.710274 +197.0957 3.01681 +210.1151 1.65981 +237.1023 14.93776 +238.0857 5.406157 +238.11 19.819486 +239.0942 13.844254 +286.123 11.546006 +303.1496 8.520246 +331.1441 100 + +# SampleName = Iobitridol +# InChI = InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) +# InChIKey = YLPBXIKWXNRACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04947599995830387 +# MSLevel = MS2 +# IonizedPrecursorMass = 835.9032 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000001000001000001000100111011011010100100010011110100101010010001000011111101110101010111011111111111111000000000000000000000000000 +76.0185 17.297859 +89.0386 21.283081 +101.9976 100 +103.0418 19.88912 +104.0129 20.271675 +104.0498 10.084097 +114.034 60.45635 +116.049 17.389635 +132.0443 18.053136 +141.02 15.233841 +142.0283 22.551085 +143.0372 17.567568 +159.0322 15.805098 +160.0395 47.866213 +170.0234 54.37761 +177.9143 18.337828 +188.9196 19.874604 +201.9144 14.98614 +202.0506 17.984304 +257.9409 12.975501 +269.9409 20.810155 +293.8872 37.684722 + +# SampleName = Clopidogrel carboxylic acid +# InChI = InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) +# InChIKey = DCASRSISIKYPDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04663200002141821 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0507 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000001000001010111100100011010110101010001100000101111011011000010011100001101101001111111011111000000000000000000000000000 +77.0388 0.782049 +111.0263 2.339453 +113.0153 2.762851 +125.0154 40.713499 +140.0264 5.638839 +140.053 0.753268 +141.0102 20.663348 +152.0264 93.390995 +169.0053 79.75819 +170.0369 51.281807 +198.0317 100 +262.0452 0.702867 +308.05 1.068704 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +163.0637 55.806269 +190.1234 100 +218.1191 82.10611 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +55.0541 1.994152 +161.0592 0.638011 +173.0597 0.760665 +199.0757 0.666589 +201.1154 0.716049 +211.0763 0.659757 +215.0697 0.467851 +225.0921 0.436336 +226.086 0.735423 +227.0696 1.714518 +227.1059 0.828262 +228.1022 3.045849 +241.0854 0.428573 +252.1031 0.723772 +254.1175 0.656447 +267.1252 17.52794 +270.1124 19.076372 +282.1124 3.463675 +282.1488 10.57459 +296.165 0.505016 +306.1493 0.793503 +324.1593 100 +342.1692 18.423108 + +# SampleName = Pencycuron +# InChI = InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) +# InChIKey = OGYFATSSENRIKG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03502800001342621 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.127 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000000011000000101001100001000100100110011100001110010011011000111001100101101101001011110011111000000000000000000000000000 +81.0346 0.295355 +83.0503 0.191482 +92.0506 100 +102.035 0.176398 +111.0007 57.011975 +126.0117 1.503938 +151.991 0.191582 +154.9907 2.441535 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +58.0651 5.170239 +72.0805 0.503356 +84.0808 1.966908 +97.0449 0.617514 +103.0541 0.367179 +109.0448 100 +116.0494 15.638158 +121.0449 1.029781 +123.0242 1.487935 +123.0602 0.754082 +125.0401 0.379301 +129.0698 1.691663 +130.065 1.193811 +133.0447 0.801535 +140.0493 2.219743 +142.065 0.812753 +144.0444 1.564661 +147.0606 0.551622 +154.0651 1.385773 +156.0807 4.475172 +159.0606 0.502058 +166.0651 11.999633 +184.0758 0.34453 +190.0651 0.563275 +215.0855 3.371133 +216.0805 0.424296 +218.06 1.697796 +220.0555 0.444722 +220.0682 1.620676 +221.0634 7.813736 +222.0712 5.368066 +227.0728 8.182596 +233.076 1.910396 +234.0712 25.084583 +235.0789 1.54453 +235.0916 2.407254 +236.0867 1.850071 +238.0661 4.683723 +240.0807 1.896452 +241.0883 2.553187 +242.0964 5.561925 +245.0755 0.620913 +246.071 2.996951 +247.079 23.366214 +250.1025 4.009153 +260.0872 1.972829 +261.0946 3.04042 +262.1024 15.166871 +307.1605 0.590977 + +# SampleName = Carbaryl +# InChI = InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +# InChIKey = CVXBEEMKQHEXEN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540800000540912 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0863 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000000001000000010001100010110001010001011100000000000100011100001010001111111111000000000000000000000000000 +58.0288 0.243372 +115.0537 0.289346 +117.0698 1.696556 +127.0544 0.217966 +145.0649 100 +155.0603 0.716649 + +# SampleName = Dichlofluanid +# InChI = InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = WURGXGVFSMYFCG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.020828000003803027 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.9696 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000011000000001000000000000100101100000100100110010001000010100001100000001100110000100001000010100000100111100000101000111000001011111111000000000000000000000000000 +50.0152 0.242012 +51.023 0.230494 +53.0387 0.249392 +65.0386 0.161383 +69.9871 0.294687 +75.9949 0.221236 +77.0385 2.737953 +79.0416 0.20052 +81.0335 0.411243 +91.0416 0.171657 +92.0164 0.221996 +95.0491 30.733851 +96.0028 9.879231 +97.0106 0.677866 +98.9842 0.75932 +100.9357 0.286474 +105.0447 7.149328 +109.0106 0.210976 +110.0168 0.235664 +120.0807 0.695397 +121.0887 0.114066 +122.0059 7.565343 +123.0136 100 +125.987 0.406012 +127.9926 0.560809 +153.0043 0.310988 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +121.065 2.07828 +122.0723 0.127136 +169.0684 100 + +# SampleName = Tebufenozide +# InChI = InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) +# InChIKey = QYPNKSZPJQQLRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04586400001471702 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.2224 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000001001000010000000000000000010110000000000000010101001000010110000000000100001101100111100111011111111000000000000000000000000000 +105.0698 90.426983 +133.0642 100 +133.076 43.398552 +196.18 50.118023 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +90.0339 0.507231 +98.9995 0.139929 +103.0324 0.174093 +126.0106 100 +128.0263 0.452763 +144.0212 0.145908 +151.0058 3.307853 +157.0509 1.685863 +158.0713 0.252848 +166.0168 0.303856 +182.978 0.238672 +186.0139 54.013235 +190.0434 2.527548 +193.0275 4.915485 +194.048 3.03806 +205.0276 1.646777 +209.9882 0.116934 +211.0092 16.810109 +217.0543 22.018996 +218.062 0.554648 +220.0505 0.18481 +224.9996 0.300882 +226.0201 40.533466 +236.0044 9.211151 +253.0314 0.211615 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 +# InChIKey = DQCKKXVULJGBQN-XFWGSAIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +55.0542 21.947335 +147.0674 4.337133 +148.0756 3.814609 +160.0763 2.865778 +161.0597 10.078011 +173.0596 8.922729 +174.0547 2.299046 +181.0647 7.003385 +185.0592 5.727638 +187.0753 3.14602 +195.0813 3.070843 +199.0755 8.684939 +200.1069 5.574718 +201.1141 2.924913 +207.0795 1.958318 +209.0963 3.154564 +210.0915 6.597578 +211.0749 10.558286 +212.0708 20.586381 +225.0921 2.019175 +226.0864 10.349877 +227.07 9.387537 +227.095 2.954059 +228.1017 39.111709 +240.102 8.715131 +241.0863 2.761523 +241.1101 2.926534 +242.1171 4.889884 +252.1016 5.59417 +253.1213 2.170779 +254.1173 6.207846 +264.1015 2.2724 +267.1253 100 +270.1123 71.924353 +282.1133 4.963305 +282.1488 51.351717 +324.159 82.680105 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +58.065 0.146944 +65.0384 0.303675 +91.0543 100 +119.0856 4.18317 +150.1277 2.125514 + +# SampleName = Benzoylecgonine +# InChI = InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) +# InChIKey = GVGYEFKIHJTNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199992390102 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1387 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000010100010101001110000001001001100010100111001111001000110110011111101010111111111111000000000000000000000000000 +91.0543 0.547277 +93.07 0.332986 +105.0336 0.152172 +108.0807 0.247988 +119.0491 1.214833 +122.0966 0.471462 +124.112 1.796293 +150.0913 3.138055 +168.1021 100 +272.128 5.962743 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +65.0386 0.309514 +79.054 0.122229 +91.0543 100 +119.0858 1.034255 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032468000000562824 +# MSLevel = MS2 +# IonizedPrecursorMass = 238.1449 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +190.1236 100 + +# SampleName = Pymetrozine +# InChI = InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ +# InChIKey = QHMTXANCGGJZRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03597199997784628 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1036 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000010000000001011110000000001000110010100000100011100101011110101100100100011100111100101001011110111111000000000000000000000000000 +78.0338 0.159318 +79.0417 2.901097 +80.0495 0.566904 +92.0495 0.31859 +93.0573 0.235442 +98.0349 0.340055 +105.0447 100 +106.0525 0.393684 +107.0603 1.671647 +111.0314 0.852453 +112.0505 0.117848 +120.0556 0.177083 +134.0712 0.280673 +148.0505 0.114568 +218.1035 1.595696 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +61.9706 1.155679 +181.9917 100 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +65.0384 0.386528 +91.0543 100 +119.0855 0.822717 + +# SampleName = Amphetamine +# InChI = InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 +# InChIKey = KWTSXDURSIMDCE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000010000001100100000010000000000000000000001000101100011010111101000000000000000000000000000 +91.0543 44.587781 +119.0857 100 +136.1122 22.285247 + +# SampleName = Imazamox +# InChI = InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) +# InChIKey = NUPJIGQFXCQJBK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01991199997064541 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1303 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010011000000011011100010010000011011110000000000110100101011111001100010000111111111010111101111111111111000000000000000000000000000 +217.0861 42.11961 +260.1408 100 +304.1298 5.98264 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +181.9916 100 + +# SampleName = Teflubenzuron +# InChI = InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) +# InChIKey = CJDWRQLODFKPEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021672000002581626 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.9815 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000000000000000011000000001010010000100000100110010000001010000011000010111000100101100001000001111011111000000000000000000000000000 +158.0411 44.617193 +380.981 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +57.0699 8.581013 +70.0288 3.470532 +85.1012 16.867311 +88.0393 8.667979 +91.0542 13.095271 +103.0544 1.087409 +112.1119 3.292176 +120.0808 34.205517 +121.0649 1.878164 +128.1433 1.472301 +130.0649 0.606418 +130.1225 1.971117 +154.1226 3.154647 +172.1333 100 +175.0874 0.856964 +231.1854 4.660571 +259.1805 10.238635 + +# SampleName = Clothianidin +# InChI = InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +# InChIKey = PGOOBECODWQEAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.239999829129374E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.016 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000100000000001000000100010000100000000001010001110000011111110001101001101100101100111000100001011110100000110010111000101000101101011011111011000000000000000000000000000 +54.0338 1.315208 +57.0447 1.526108 +58.995 0.26024 +59.9902 0.378119 +63.9948 0.292816 +69.0447 0.917961 +70.995 8.247837 +78.9404 0.681459 +81.0447 0.426772 +82.0526 0.241228 +83.0603 0.582371 +86.0058 5.369464 +87.0137 0.388946 +87.9948 0.999608 +90.0105 0.256212 +96.0555 1.384945 +97.0393 0.251823 +97.0635 0.308288 +98.0057 0.245001 +98.0711 0.309557 +99.001 0.338628 +108.0555 0.936239 +109.0634 1.003019 +110.0712 31.017932 +111.079 19.209832 +112.0088 0.74442 +113.0167 64.037606 +115.0323 0.362308 +118.9592 0.385139 +119.9668 2.842619 +125.0819 0.820398 +126.012 1.104261 +127.0198 1.069881 +128.0402 0.274362 +131.9668 100 +132.9746 4.593796 +134.9542 0.363019 +135.0667 0.309033 +138.0121 0.631141 +142.0432 2.57537 +143.0505 0.190212 +146.9777 4.578417 +147.9855 2.54446 +153.0228 2.545601 +154.0306 0.60689 +167.0385 1.941261 +168.0461 0.878237 +169.0541 9.778707 +171.9729 1.240988 +172.9806 0.593851 +174.9726 3.405059 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +84.0807 1.646629 +91.0542 15.989427 +103.0542 0.338096 +105.0699 17.886684 +115.0542 0.667854 +117.0699 21.584426 +129.0699 0.868106 +141.0698 1.662433 +155.0855 11.836824 +178.0776 1.131994 +179.0855 2.424018 +191.0855 13.631709 +193.101 0.83947 +204.0937 0.217745 +205.1012 2.534532 +207.1167 1.643671 +217.1012 0.186886 +218.1089 1.988342 +231.1166 0.245299 +233.1326 100 +278.1913 0.286743 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599999777798 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1903 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +58.0651 4.627085 +65.0386 0.884798 +70.0651 3.306672 +72.0805 0.605345 +77.0386 4.656556 +79.0542 8.710393 +84.0808 11.002906 +85.0886 0.932393 +91.0543 100 +103.0542 13.828518 +105.0699 60.374825 +115.0542 37.697509 +117.0699 59.543919 +128.0621 13.175092 +129.0699 26.668373 +141.0699 13.320006 +142.0776 1.799288 +152.062 1.411736 +153.0699 8.207977 +154.0777 3.7335 +155.0604 8.266598 +155.0855 10.624389 +165.0699 9.810083 +167.0852 0.779574 +178.0777 51.995088 +179.0855 18.39521 +189.0699 11.235398 +190.0777 20.725962 +191.0856 70.05596 +192.0933 10.57785 +193.1013 2.681487 +202.0778 16.767617 +203.0856 71.74524 +204.0933 24.190154 +205.1012 10.032733 +215.0855 6.674114 +216.0935 3.703322 +217.1012 37.239805 +218.109 14.451224 +233.1329 0.573486 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038019999976768304 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.9917 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +61.9704 15.977635 +181.9915 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +57.0698 1.749538 +70.0289 0.556764 +85.1012 3.95771 +88.0393 1.375671 +91.0543 1.31409 +112.1125 1.297623 +120.0808 9.084232 +121.0654 0.499851 +128.1433 1.640056 +154.1228 1.713658 +172.1334 100 +175.0873 0.421617 +180.102 4.479979 +200.071 0.313046 +231.1858 2.366056 +245.0827 0.242336 +259.1806 17.097927 +319.2014 3.348925 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +77.0388 1.618134 +79.0543 1.941796 +83.0492 0.977334 +92.0496 2.995506 +120.0448 2.200186 +122.0398 0.880543 +133.0446 1.185294 +147.0599 0.585834 +209.0756 2.090057 +222.0844 0.598442 +223.092 1.072245 +230.0963 2.319029 +233.0761 4.179207 +234.0835 0.623502 +235.0789 3.377826 +236.0878 1.268969 +237.0945 2.901059 +238.1029 10.164976 +248.0868 5.958386 +249.0949 12.903751 +250.1029 100 +252.119 2.028501 +262.1028 6.612612 +263.1102 0.884149 +264.0827 4.977823 +264.1183 3.306206 +274.1019 1.786014 +275.1111 1.554233 +276.083 3.56088 +276.1186 34.545428 +277.1256 2.482906 +278.1348 1.672258 +288.1177 1.861593 +290.1342 3.442125 +292.1502 4.505944 +302.098 1.895236 +302.1343 5.400267 +303.1409 0.782403 +306.1294 4.137403 +316.1503 1.372838 +320.1063 1.041058 +362.1557 3.738029 + +# SampleName = Methamphetamine +# InChI = InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 +# InChIKey = MYWUZJCMWCOHBA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025479999976596446 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.1277 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000010000001100110000010000000000000000000001000111100011010111101000000000000000000000000000 +65.0386 0.41642 +91.0543 100 +119.0855 16.043529 +150.1277 19.89019 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +135.0457 0.253329 +179.0349 46.788676 +191.0349 37.262135 +192.0426 0.79957 +199.1127 0.983885 +207.0656 0.448342 +215.1084 0.1208 +225.0921 0.195871 +228.0785 0.138441 +229.0512 0.10417 +233.0813 0.693123 +243.0666 0.664219 +243.1025 6.712903 +245.082 0.573531 +259.0978 0.243454 +269.0817 4.259706 +275.1287 39.84827 +285.077 0.883646 +287.0924 100 +301.108 0.649926 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +143.061 0.915261 +440.2227 36.070741 +466.2025 15.883646 +559.2597 100 + +# SampleName = Neotame +# InChI = InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1 +# InChIKey = HLIAVLHNDJUHFG-HOTGVXAUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 379.2227 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010001100100000001111010100100010001011100111110011001011011000101111101011111101111111111111000000000000000000000000000 +57.0698 29.750665 +70.0288 9.266201 +85.1012 28.002317 +88.0393 22.832204 +91.0542 44.048587 +103.0542 9.924676 +120.0808 100 +121.0646 7.72629 +130.0653 2.607141 +130.1223 2.379644 +154.1229 1.667668 +172.1332 65.55737 +231.1866 2.839688 +259.1807 2.53656 + +# SampleName = Bicalutamide +# InChI = InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 +# InChIKey = LKJPYSCBVHEWIU-KRWDZBQOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016807999941192975 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0683 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000001001100111100101100001100001001000001111010010000001010110010100101010000111000111111101110101110101011011111111111000000000000000000000000000 +120.9952 12.912335 +123.0354 8.925098 +142.9963 2.383306 +158.991 17.175878 +187.0476 59.609291 +217.0328 100 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +77.0387 14.483676 +79.0546 6.980573 +83.0491 5.513665 +92.0495 14.412376 +103.0543 8.31134 +104.0495 11.673716 +109.0445 7.736759 +115.0546 15.952863 +117.0571 6.103569 +121.0447 4.233682 +122.0398 12.231326 +128.0622 10.776449 +129.0704 7.227527 +133.0448 14.89172 +154.0651 24.918568 +155.0606 31.292647 +159.061 4.129328 +167.0724 6.023277 +172.056 15.208708 +173.0514 13.45508 +202.0778 23.010309 +203.0855 12.704086 +209.076 28.339834 +220.0684 19.734429 +221.076 10.011778 +230.0961 13.248018 +233.076 46.011246 +235.0794 68.914288 +236.0879 11.084572 +237.0956 9.489628 +238.1024 5.888402 +248.087 100 +249.0948 30.152605 +250.1027 79.488108 +260.0862 8.440262 +261.0948 24.355386 +262.103 23.75725 +263.111 6.114207 +264.0829 5.354854 +274.1027 19.713027 +276.1181 35.021149 +288.1175 5.693751 + +# SampleName = Telmisartan +# InChI = InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +# InChIKey = RMMXLENWKUUMAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047799999947528704 +# MSLevel = MS2 +# IonizedPrecursorMass = 515.2442 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000010010000000001010100010100000001001000110001000001101100101111011011000000011101101101111001111111111111000000000000000000000000000 +211.0748 0.518809 +305.176 1.216719 +497.2336 7.16792 +498.2354 0.762881 +515.2445 100 + +# SampleName = Atorvastatin +# InChI = InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 +# InChIKey = XUKUURHRXDUEBC-KAYWLYCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02355999993142177 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.2603 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010011000000011001010010101011110001100100010011011100001110111011011011111011110101111111011111111111111000000000000000000000000000 +77.0386 5.585616 +79.0543 3.470448 +83.0491 4.413458 +92.0495 6.645713 +95.0487 1.70265 +104.0499 3.763266 +105.045 1.273625 +109.045 2.245315 +115.0543 5.813484 +117.0577 1.411853 +120.0444 2.820897 +122.0403 4.215847 +128.0627 2.167305 +129.0704 2.899448 +133.0448 4.192292 +147.0598 1.883062 +154.0651 6.290655 +155.0608 4.158733 +172.0559 3.69733 +202.0785 3.629768 +203.0857 5.850147 +209.0767 9.724637 +221.0763 3.880452 +223.092 4.043123 +230.0971 5.612867 +233.0763 19.823945 +234.0838 1.843885 +235.0791 20.573483 +236.0875 2.423311 +237.0944 7.86927 +238.1027 9.097262 +248.087 29.222106 +249.0949 22.998815 +250.1027 100 +260.0883 1.728424 +261.095 7.634848 +262.1024 14.066837 +263.1107 4.70736 +264.0821 7.0706 +264.1189 4.89058 +274.1025 6.44623 +275.1112 2.769795 +276.0822 7.556494 +276.1184 41.715207 +277.1264 1.837676 +288.1175 4.846672 +290.1343 2.921328 +302.1334 5.39116 +362.1533 2.467811 + +# SampleName = Candesartan +# InChI = InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +# InChIKey = HTQMVQVXFRQIKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012499999968440534 +# MSLevel = MS2 +# IonizedPrecursorMass = 439.1524 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000100000000010010001100001010110010100000000101100110001100110111001001111111110110000011100111110101101111111111111000000000000000000000000000 +117.0454 6.967355 +132.0329 100 +133.0406 74.463173 +147.0201 22.615354 +161.0725 5.088822 +190.0663 14.524455 +281.1086 8.759949 +292.1006 13.758219 +293.108 7.40368 +309.1033 27.031088 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +132.9582 5.379136 +170.0104 8.839676 +183.0179 25.651211 +217.9862 10.18661 +233.9814 13.498784 +243.9896 7.481623 +281.9928 88.533193 +414.9508 100 +450.9278 4.393507 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +57.0698 2.639553 +69.0699 18.530289 +82.0525 3.364378 +109.0396 2.327167 +113.0153 0.536769 +115.0752 1.729015 +129.01 4.416411 +137.1072 3.437332 +141.01 7.182975 +155.0256 3.693831 +165.1022 0.323712 +166.1099 5.142969 +169.0045 0.348125 +197.0727 100 +225.0675 4.902713 +293.1051 64.820954 + +# SampleName = Perfluoroheptanoic acid +# InChI = InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) +# InChIKey = ZWBAMYVPMDSJGQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020131999974637438 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.9696 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.9921 61.044409 +168.9894 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +151.0073 100 +241.0305 90.17341 + +# SampleName = Perfluoroheptanoic acid +# InChI = InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) +# InChIKey = ZWBAMYVPMDSJGQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020131999974637438 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.9696 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.9925 20.621345 +168.9894 100 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +52.0181 0.467285 +64.9787 0.394555 +66.0339 7.761176 +70.0652 11.549015 +80.9737 3.048155 +84.0444 100 +90.9943 1.560401 +93.0447 3.937188 +98.9842 10.480544 +109.005 6.492421 +112.0757 0.378888 +135.0915 0.675039 +137.0714 1.01775 +138.0787 1.502335 +153.1021 53.67452 + +# SampleName = 3,5,6-Trichloro-2-pyridinol +# InChI = InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) +# InChIKey = WCYYAQFQZQEUEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020723999995198028 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.9129 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000010000010000100010010010001000100001100000010010100011000001000001100011111000000000000000000000000000 +159.9364 0.519384 +195.9129 100 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +82.9609 8.474532 +132.9577 4.669995 +170.01 8.452721 +183.0181 22.76723 +217.987 11.158947 +218.0096 8.852778 +233.9823 11.683111 +243.9898 39.858708 +246.0167 20.533925 +261.9873 13.454773 +281.993 100 + +# SampleName = Perfluoroheptanoic acid +# InChI = InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) +# InChIKey = ZWBAMYVPMDSJGQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020131999974637438 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.9696 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9891 8.804535 +318.9792 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026240000039479128 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.045 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +254.0453 100 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +81.0699 0.18624 +121.0648 9.553033 +124.1121 0.679612 +147.0804 3.844457 +159.0804 1.005926 +173.0962 1.204763 +201.1275 0.839818 +203.1431 6.194983 +215.1432 100 +232.1698 65.170982 +250.1802 33.201761 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026240000039479128 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.045 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +153.0219 1.597821 +254.0447 100 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +66.0339 0.170298 +84.0444 0.526434 +93.0448 0.951992 +98.9841 0.216868 +109.005 0.651672 +135.0918 2.433596 +153.1024 100 +215.0578 0.164019 +233.0688 7.317592 +261.1001 1.125282 +289.1318 2.742964 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +59.0292 1.406145 +87.0241 5.964205 +107.0302 2.729744 +113.0346 100 +135.0253 1.863352 +162.9939 0.772506 +265.0625 9.822616 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +153.1024 100 +233.0688 4.207417 +261.1 26.014241 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +107.9903 0.545067 +142.9594 0.699766 +143.0133 0.895949 +143.9664 0.524461 +156.0213 1.570744 +169.0161 0.919025 +170.9541 0.807568 +188.9648 3.16206 +203.9512 1.848641 +204.9832 9.87462 +205.9675 0.941086 +216.9834 20.372841 +220.9783 4.924452 +232.9782 68.761883 +234.994 5.866756 +252.9503 4.694772 +268.9452 9.582174 +280.9452 100 +286.9559 4.029045 + +# SampleName = 3,5,6-Trichloro-2-pyridinol +# InChI = InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) +# InChIKey = WCYYAQFQZQEUEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020723999995198028 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.9129 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000010000010000100010010010001000100001100000010010100011000001000001100011111000000000000000000000000000 +195.9127 100 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +129.0103 100 + +# SampleName = Ritonavir +# InChI = InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32?,33?/m0/s1 +# InChIKey = NCDNCNXCDXHOMX-FDEOAKKQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036636000118051015 +# MSLevel = MS2 +# IonizedPrecursorMass = 721.32 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000001100000000010000000000000000011000000010011101010110101111011100100010100111100101011111011001011000011111101110111011011111111111000000000000000000000000000 +250.1598 1.893318 +268.1476 25.872689 +270.2674 0.932334 +296.1426 61.029401 +426.1841 100 +507.2405 3.716086 +533.2211 21.218992 +703.3082 11.60764 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +84.0445 0.141263 +93.0443 0.113221 +135.0918 0.276166 +153.1024 100 +215.0571 0.110663 +233.0687 7.818461 +261.0999 12.355943 +289.1311 94.15329 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +74.06 0.482242 +162.0911 0.163406 +178.0865 0.178912 +180.102 0.284698 +190.0864 1.282278 +208.0967 1.284225 +225.1236 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +107.9903 5.350952 +117.0448 7.028753 +118.0526 2.964107 +125.0024 1.201724 +126.0105 1.844035 +131.967 2.374204 +139.9897 13.477479 +141.9512 1.354611 +142.0054 2.15784 +142.9592 12.361259 +143.0133 1.364214 +143.967 2.436813 +152.0132 1.455252 +152.9976 1.387869 +153.0214 2.871712 +155.9852 1.202537 +156.0206 2.177263 +157.0159 3.229408 +158.0005 2.547545 +169.0165 5.283623 +169.9468 1.694946 +170.954 8.039503 +171.962 5.715321 +187.957 3.01185 +188.9646 13.634272 +203.9516 25.256485 +204.9832 22.007817 +205.9671 5.669422 +216.9833 29.754024 +220.9781 12.570625 +232.9782 100 +234.9938 13.459629 +252.9502 7.32856 +280.9453 10.077442 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +77.0385 13.096683 +79.0543 10.784258 +81.0699 5.136509 +91.0541 44.451501 +93.07 22.219777 +95.0856 19.115653 +105.0699 46.560184 +107.0855 33.147409 +109.1011 11.118168 +115.0539 16.298695 +117.0696 22.91275 +119.0854 56.277944 +121.0648 93.910601 +121.1015 6.047058 +128.0622 23.915108 +129.0697 14.425195 +131.0856 23.896662 +132.057 15.444951 +133.0651 7.993502 +135.0803 20.737829 +141.0699 13.92171 +142.0779 13.02814 +143.0854 28.923545 +144.0564 10.074097 +145.0648 32.595504 +145.1017 10.021066 +146.072 11.295918 +147.0805 100 +155.0603 6.106797 +155.0854 18.454121 +158.0726 26.165278 +159.0804 36.372059 +161.0959 15.161138 +169.101 6.058167 +171.0805 46.557879 +173.0958 16.059529 +178.0769 10.348687 +179.0859 27.17078 +180.0951 8.268721 +181.0646 10.341141 +182.0721 8.316931 +183.0798 8.848923 +185.097 14.26086 +189.0706 7.405544 +191.0864 14.633548 +192.0931 7.767542 +193.1013 15.453335 +194.1105 8.429073 +195.0803 16.867369 +196.0883 19.35419 +197.0955 16.000838 +203.0864 9.438348 +204.0933 12.985589 +207.0804 17.451344 +208.0891 20.021171 +209.0957 24.250485 +211.112 10.06739 +221.0956 16.180684 +222.1038 37.132107 +224.1193 6.076822 +233.0954 14.105539 +234.1051 10.079338 +235.112 14.518262 +245.0957 7.417073 +246.1032 6.751769 +247.1118 13.597443 +248.1204 7.952628 +261.1268 13.104019 +263.1431 12.415029 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0651 100 +67.0543 0.427861 +69.0699 0.443208 +77.0386 2.099234 +79.0542 5.594396 +81.0699 5.751088 +91.0543 2.189283 +103.0542 0.915987 +105.0699 10.104153 +107.0492 60.398321 +115.0542 0.949062 +117.0699 0.959979 +121.0648 1.489041 +131.0491 1.02128 +131.0855 1.211238 +133.0648 14.516176 +141.0699 1.102345 +144.0569 1.793058 +145.0648 2.908891 +149.0834 0.894248 +155.0604 0.892925 +159.0805 2.669864 +169.076 0.883727 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +55.0178 1.712804 +67.0542 2.607867 +69.0699 12.570662 +79.0542 10.26469 +81.07 0.440078 +96.0806 1.197309 +97.0648 100 +98.0964 7.616937 +113.0419 9.233767 +115.0572 0.493434 +122.0968 0.529283 +130.0684 11.515832 +142.0857 0.656252 +156.0839 2.708855 +174.0589 0.526475 +200.0737 2.491628 +202.0895 3.360202 +219.1162 2.007186 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0542 1.727568 +77.0387 4.722463 +78.0465 2.399953 +79.0542 9.1063 +81.0699 8.990001 +91.0543 45.542513 +93.0699 3.115393 +103.0547 0.836228 +104.062 1.87903 +105.0444 1.33201 +105.0697 2.464293 +107.0491 5.462757 +107.0857 1.142935 +115.0544 6.311474 +116.0617 1.636735 +117.0699 6.58165 +119.0605 1.274247 +119.0858 1.945821 +121.0649 100 +128.0619 1.606511 +129.0696 3.751265 +132.0571 8.166029 +135.0807 3.299602 +141.0701 1.851365 +144.0572 3.495092 +145.0649 2.035231 +146.0731 1.149946 +147.0805 20.111797 +155.0598 1.414607 +158.0725 8.822572 +159.0806 5.342474 +173.0958 4.015745 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +57.0698 100 +71.0603 20.634969 +85.0395 4.969953 +91.0541 7.55033 +93.0699 4.691225 +101.0709 27.212783 +102.0787 8.974707 +105.0698 23.668462 +117.0699 10.948386 +119.0855 24.865341 +128.0616 3.20119 +129.0699 11.965231 +130.0653 2.744101 +130.0775 6.716446 +131.0728 4.827661 +131.0855 87.082326 +132.057 4.415633 +132.0805 3.578717 +132.0933 2.496843 +133.1012 42.926623 +139.05 3.19084 +142.0778 3.854204 +143.073 3.356132 +143.0856 6.197778 +144.0807 7.237205 +144.0935 3.088904 +145.0647 9.711988 +145.0885 16.91971 +145.1011 8.725358 +146.06 14.692918 +146.0964 29.790233 +147.0801 5.408536 +147.1166 8.555361 +148.1115 3.069458 +156.0807 7.541548 +157.0886 7.637524 +157.1013 7.133493 +158.0726 7.875373 +158.0965 7.732559 +159.0803 23.177813 +159.1045 5.398813 +159.1169 36.940662 +160.0758 7.181376 +160.0882 40.252674 +160.112 5.381667 +160.1247 3.540766 +161.096 7.189008 +161.107 3.745578 +161.1324 11.462977 +169.1016 3.91892 +170.0962 2.784039 +171.0762 3.127692 +171.1035 4.367122 +172.0635 4.243441 +172.0763 3.919129 +172.1123 8.428334 +173.0832 4.67826 +173.0959 3.233078 +173.1328 4.767441 +174.0548 4.812502 +174.0912 67.522227 +174.1276 21.721025 +175.1115 10.343674 +185.0705 3.461308 +186.0676 7.839931 +186.0917 3.754987 +187.0753 18.726006 +187.1114 11.432135 +188.1068 16.522319 +188.156 4.28411 +189.1386 23.245456 +198.0916 5.648477 +200.1435 2.798362 +202.0861 5.961288 +202.1226 19.994187 +215.0817 3.132083 +215.1066 4.439157 +216.0891 11.646984 +217.1326 4.35029 +217.1693 5.724797 +229.097 16.086349 +230.1043 6.222974 +233.165 13.938073 +244.1204 14.185332 +260.1159 3.50846 +261.1229 12.475431 +261.1958 3.138356 +271.144 28.450226 +273.1228 13.230485 +285.1589 6.552827 +287.1382 7.19664 +288.1464 16.709044 +289.1544 66.496914 +317.1859 45.20454 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +109.0447 1.180276 +124.0556 6.845868 +152.0506 39.194284 +166.1025 0.223139 +194.0975 100 +210.9782 0.254144 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +128.0565 7.646531 +184.1189 100 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0545 0.768412 +69.0702 0.863385 +77.0385 1.729028 +79.0542 6.803117 +81.0699 8.854207 +91.0542 25.527646 +93.07 3.142796 +105.0695 1.380996 +107.0491 2.555862 +107.0855 2.012514 +115.0542 1.232913 +117.07 3.669425 +119.0606 1.017823 +119.0856 1.973778 +121.0649 100 +129.0701 1.008037 +132.057 5.585345 +133.0645 1.512534 +135.0804 4.958474 +141.0696 1.694605 +144.0569 2.616297 +145.0644 1.600009 +146.0732 0.592333 +147.0805 38.951301 +158.0727 7.018785 +159.0805 9.372007 +160.088 1.406342 +161.0961 1.153645 +173.0964 11.550568 +187.1118 0.768499 +232.1775 1.177298 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +109.0448 4.33052 +112.0558 100 +124.0557 29.081246 +135.0479 25.715985 +152.0505 9.268196 +216.012 11.699149 +234.0237 2.934161 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +90.0338 7.021138 +91.0181 1.569318 +91.0417 2.255306 +97.9793 2.648682 +98.9997 4.513837 +104.9561 3.662323 +107.9903 30.555764 +108.9838 3.895751 +111.9948 2.518196 +113.9747 1.495402 +114.0105 3.322554 +117.0448 19.106646 +118.0525 12.605448 +123.9949 10.278579 +125.0026 13.647941 +126.0105 5.402571 +130.0058 2.10791 +131.9669 4.256439 +139.9898 100 +141.9512 10.683112 +142.0055 13.067422 +142.959 29.541164 +143.9669 6.992112 +152.0134 4.569362 +152.9977 4.048725 +153.0213 3.762301 +155.9845 5.325518 +157.0162 7.859839 +158.0004 5.193724 +169.0166 5.801613 +169.9463 7.708608 +170.9542 6.95158 +171.962 17.551362 +187.9566 3.853824 +188.9647 9.022358 +203.9516 53.626498 +204.9832 8.055088 +205.9673 3.025321 +216.9832 5.941076 +220.9781 5.828982 +232.9784 21.104206 +234.9941 2.672913 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +92.0505 30.483028 +136.0404 100 +137.0248 12.607384 +151.0876 93.314028 +195.0774 95.271075 +207.1031 47.447313 +224.1289 31.863739 +283.1674 38.073118 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +53.0387 1.432372 +65.0386 36.11139 +66.0464 1.556133 +67.0416 1.096294 +67.0543 17.55224 +68.0494 3.750113 +77.0387 12.246481 +80.0496 15.965002 +82.0652 13.329797 +83.049 2.327983 +92.0496 58.24612 +93.0336 29.947902 +93.0574 27.123659 +94.0652 77.401137 +95.0489 3.472605 +105.045 3.570566 +106.0653 1.861845 +108.044 2.089827 +108.0687 1.756699 +109.0761 21.556076 +110.0601 23.809727 +119.0604 7.850138 +120.0445 100 +133.0761 1.915197 +134.0603 1.140864 +137.0473 9.472173 +137.0711 10.917795 +138.055 21.141655 +166.0871 4.109109 +225.1251 1.777972 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +57.0698 0.354963 +97.0448 0.804909 +109.0448 12.983598 +123.024 0.164186 +124.0556 41.460759 +125.04 0.122112 +132.0442 0.315894 +152.0506 100 +152.087 13.350279 +166.1025 2.123155 +194.0976 1.760601 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +136.0404 10.350063 +151.0882 12.721819 +195.0777 44.249479 +207.1024 6.21015 +224.1295 26.90287 +283.1663 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +59.0127 1.832551 +109.0448 2.401879 +112.0557 100 +124.0557 14.952087 +135.0478 5.172443 +152.0506 18.196579 +154.0662 8.539923 +216.0125 35.858293 +234.023 31.459074 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +57.0696 0.41141 +71.0854 0.553821 +169.9229 15.331184 +282.0481 100 + +# SampleName = Hydrochlorothiazide +# InChI = InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) +# InChIKey = JZUFKLXOESDKRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048583999955553736 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.9718 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100011001000000100000001010100111100100101000101010011101001100000100110111101110000100001001110100100110011111010111110101101011011011111000000000000000000000000000 +204.9833 0.634247 +216.9831 4.151182 +232.9782 7.566275 +268.945 4.426149 +280.9451 100 +286.956 2.071654 +297.9718 12.357107 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +60.0444 1.497203 +65.0386 15.825382 +67.0542 9.820676 +68.0495 2.424122 +77.0386 3.346071 +80.0495 5.701178 +82.0652 4.363559 +83.0492 2.21802 +92.0495 26.874881 +93.0335 21.017262 +93.0573 15.227427 +94.0651 68.886448 +95.0492 2.901695 +108.0446 1.736974 +109.076 21.055392 +110.0601 13.075885 +111.0441 2.56047 +119.0602 5.854854 +120.0444 100 +122.0966 1.164007 +133.0759 1.501594 +134.0602 1.761313 +137.0472 4.548349 +137.0709 23.824589 +138.055 27.236616 +138.0912 2.149541 +162.0548 2.559374 +166.0862 24.104167 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +59.0292 0.335656 +79.0353 0.585301 +87.024 1.61292 +107.0303 0.755059 +112.0505 100 +135.0252 0.522465 +264.0788 36.974327 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +92.0506 12.642861 +134.061 3.607356 +136.0406 44.630651 +137.0243 5.438521 +149.0721 12.543397 +151.0878 79.189886 +178.051 6.46537 +195.0778 100 +207.1026 14.680402 +224.1293 60.405151 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +91.0543 3.308214 +93.0699 8.464537 +95.0856 10.668745 +105.07 5.689106 +107.0856 21.696225 +109.1017 6.801503 +119.0855 14.819501 +121.0648 27.985822 +121.101 9.55791 +123.0807 6.895748 +125.0599 7.719655 +131.0856 13.647104 +133.0647 4.433587 +133.1011 6.211353 +135.0805 25.503954 +137.0962 7.010187 +143.0854 6.687454 +145.0646 8.191853 +145.101 4.603246 +147.0805 100 +149.0961 10.585525 +153.0909 4.828126 +157.101 4.521295 +159.0805 22.535839 +161.0963 14.50867 +171.0805 47.380863 +173.0961 26.46796 +177.0914 5.13642 +181.1008 2.780699 +183.081 3.708119 +185.0959 18.470157 +187.0752 10.357329 +187.1113 10.890405 +195.1177 3.439532 +197.0965 14.413938 +199.112 7.53819 +208.0872 3.268702 +209.0962 9.438982 +209.132 8.27478 +211.112 20.985294 +212.1193 3.927828 +213.1278 15.165747 +219.117 6.221988 +221.096 8.976735 +221.1325 3.365971 +222.1036 14.907599 +223.112 22.699938 +225.1272 14.658915 +227.1432 10.760746 +235.1118 20.825488 +237.1272 59.860643 +239.1428 25.194587 +241.1226 6.679746 +248.1198 6.077792 +249.1277 7.80346 +251.1434 7.578191 +253.1217 7.416434 +253.1581 5.803156 +261.1271 7.872339 +262.134 9.433421 +263.143 25.412637 +265.1578 3.443532 +267.1373 6.800235 +274.1377 2.908115 +275.1405 5.236226 +276.1503 6.473696 +277.158 16.612585 +278.1665 14.306035 +279.1744 30.440081 +286.1356 5.013005 +289.16 3.44802 +291.1744 10.457622 +295.1705 4.120902 +301.1587 5.89623 +319.1698 6.311159 +325.1805 3.210068 +337.1797 2.987822 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +60.0444 1.426424 +65.0385 5.769345 +67.0542 6.217312 +68.0496 2.336105 +77.0385 1.333169 +80.0495 2.454008 +82.0652 2.468725 +83.0493 1.270429 +92.0495 13.274408 +93.0336 11.202676 +93.0574 7.008229 +94.0652 59.392983 +95.049 3.581138 +108.0448 0.74316 +109.076 17.60861 +110.0599 5.094678 +111.0441 4.236485 +112.0392 0.86967 +119.0603 2.393392 +120.0444 100 +122.0966 2.191956 +123.0809 0.847785 +133.0756 1.594875 +134.0606 2.0904 +136.0756 6.139216 +137.0709 41.135028 +138.055 27.2088 +138.0914 1.992922 +139.0384 1.255186 +140.0706 0.56421 +151.0863 0.729922 +154.0858 0.891018 +155.0822 0.817735 +161.0709 2.152076 +162.0551 6.260697 +166.0863 88.759561 +180.0651 1.533834 +183.1126 1.036803 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +65.0262 7.030908 +77.0023 11.549561 +92.0126 6.860313 +105.0209 36.169501 +130.0289 7.644436 +131.0365 18.718743 +147.0315 38.183932 +158.0236 13.290315 +174.0191 20.335566 +175.0268 12.256037 +176.0336 6.213507 +203.9298 6.639229 +204.9152 15.825902 +231.926 36.510307 +232.91 4.841674 +245.9407 23.69716 +257.9413 51.061531 +273.936 100 +301.9307 75.875015 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +57.0698 13.613703 +71.0855 2.464688 +78.9403 1.48967 +82.9449 2.046326 +90.9402 0.699409 +126.9168 8.156451 +134.9539 13.260429 +151.9121 3.905658 +169.9227 100 +189.9049 0.459164 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +169.923 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +100.077 3.264038 +116.0718 16.074346 +141.1281 4.855684 +156.1395 10.306061 +178.0788 7.116208 +179.0866 100 +192.082 14.824192 +193.066 4.82079 +195.0452 2.212199 +235.0987 6.230681 +276.1506 9.279858 +307.1459 2.161485 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01286799999888899 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.119 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +134.0973 100 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +55.0541 1.066815 +57.0698 14.039792 +59.9901 1.738991 +71.0855 1.069722 +78.9404 5.281836 +82.9449 10.615728 +90.9403 4.087927 +91.9481 2.507646 +107.9402 3.56792 +122.9398 3.135171 +126.917 15.608581 +134.954 53.420362 +151.9122 8.545555 +169.9229 100 + +# SampleName = Tritosulfuron +# InChI = InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) +# InChIKey = KVEQCVKVIFQSGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03191199994034832 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.0207 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000011000110001000000001010100111100100100000101011011000000110001100110001000110010100001011110101100110110110110111110101100001111111111000000000000000000000000000 +193.0347 100 +194.0385 0.432228 +224.0003 0.509878 +444.0205 0.17803 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +95.0857 9.204692 +97.0648 4.870845 +107.0856 15.738596 +109.0645 2.79066 +119.0854 7.761023 +121.0647 13.000004 +121.1013 9.505851 +123.0804 5.329979 +125.0594 8.539658 +131.0856 3.733068 +133.1016 4.155755 +135.0802 16.639233 +137.0962 10.009952 +147.0804 71.744911 +149.096 23.468616 +153.0906 13.06911 +159.0801 13.522683 +161.0959 16.68988 +167.1067 6.632949 +171.0804 33.283318 +173.0961 31.869824 +177.0908 15.490333 +185.0962 24.914652 +187.0745 11.863647 +187.1117 10.246382 +197.0954 7.607189 +199.1125 5.352936 +209.0965 5.629954 +211.1122 18.917509 +213.127 15.269286 +215.107 5.179932 +223.1122 15.426078 +225.1271 15.484534 +227.1427 9.974097 +235.1112 15.029542 +237.1274 100 +239.1065 4.839368 +239.1429 37.802475 +241.1214 14.442726 +249.1277 8.379671 +251.1428 8.042302 +253.1225 18.810062 +253.1582 5.860823 +255.137 19.60053 +261.1251 6.372734 +263.1438 16.98879 +265.1582 7.076464 +267.1375 18.573868 +267.175 7.627425 +275.1427 15.288456 +277.1586 43.358945 +278.1666 10.631321 +279.1743 74.757328 +281.1535 5.469731 +281.1893 3.941927 +286.1348 4.255865 +289.1599 15.093797 +291.1748 49.031854 +295.1696 21.69598 +297.185 12.388219 +301.1589 22.230847 +307.1685 22.698147 +309.1843 30.546973 +319.1698 52.068275 +325.1791 9.525494 +327.194 7.428979 +337.1801 68.448257 +355.1903 78.941246 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0696 48.294929 +166.0774 100 +193.0751 3.660538 +199.0319 0.984019 +201.046 16.156372 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +220.068 4.676456 +238.0785 7.636178 +289.1004 1.942551 +307.1116 100 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +78.0106 0.344341 +94.0048 0.198004 +106.0419 29.994816 +110.0002 0.313908 +120.021 1.791974 +122.0363 0.143536 +138.0314 0.172955 +140.0029 61.432074 +142.0186 24.037567 +155.9976 0.420752 +163.0633 0.107195 +171.0083 0.227221 +185.0242 2.093394 +197.0241 0.304486 +199.0398 1.272005 +225.0558 0.643417 +233.0009 100 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0179 0.195739 +57.0699 1.824129 +126.9039 0.173761 +164.9196 100 + +# SampleName = Perfluorononanoic acid +# InChI = InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) +# InChIKey = UZUFPBIDKMEQEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03301200001715188 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9632 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +418.9739 100 + +# SampleName = Oxazepam +# InChI = InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +# InChIKey = ADIMAYPTOBDMTL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02927199994928742 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0436 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010000000001000001110000001000010010000010101010010100001011100011100010011010100111100001000001111011111000000000000000000000000000 +242.0374 0.587178 +257.0487 100 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +57.0698 10.8828 +71.0855 4.331627 +126.9171 1.909388 +134.954 1.847825 +151.9123 0.580216 +169.9229 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026240000039479128 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.045 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +85.9993 100 + +# SampleName = Perfluorononanoic acid +# InChI = InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) +# InChIKey = UZUFPBIDKMEQEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03301200001715188 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9632 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +418.9727 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0495 6.032157 +58.0652 6.133614 +70.0652 16.410688 +72.0808 8.938732 +82.0652 1.447418 +84.0808 3.608892 +87.0918 1.50171 +97.0761 12.264415 +98.0839 21.68143 +99.0918 6.008206 +106.0653 1.637009 +111.0918 35.665911 +113.1074 100 +118.0652 2.964308 +139.0869 1.378091 +144.0808 0.272208 +146.06 1.078567 +149.1073 3.182562 +159.0918 6.232775 +175.0868 1.728237 +177.1023 4.552237 +187.0867 8.028788 +188.0945 2.781471 +201.1026 0.813987 +204.15 1.1492 +214.1343 0.436297 +217.1209 1.755739 +232.1448 85.204515 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +57.0699 12.274647 +67.0541 2.531994 +69.0699 71.797677 +70.0777 2.371272 +81.0446 1.630255 +82.0526 7.338743 +98.9997 1.75696 +103.0307 1.311564 +109.0397 8.992844 +113.0151 4.734604 +126.9945 10.393274 +129.0102 25.494991 +137.107 3.39036 +141.0101 36.727116 +155.0258 17.207775 +161.0961 3.165488 +166.11 2.203076 +190.0987 1.385844 +197.0727 100 + +# SampleName = Diazoxon +# InChI = InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = VBLJFQYCTRKKKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03021799994940011 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1312 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011000000010010010000000000010000110001000100110111001001100101110100000011011111010111001011101111111000000000000000000000000000 +153.102 1.08897 +261.1 0.658331 +289.131 100 + +# SampleName = Imidacloprid +# InChI = InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +# InChIKey = YWTYJOPNNQFBPC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026240000039479128 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.045 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000100000000001010001110001011110010111001100101110101100110001100001111110100011100110111000101001101101011011011111000000000000000000000000000 +85.9994 100 + +# SampleName = 3,5,6-Trichloro-2-pyridinol +# InChI = InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) +# InChIKey = WCYYAQFQZQEUEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020723999995198028 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.9129 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000010000010000100010010010001000100001100000010010100011000001000001100011111000000000000000000000000000 +195.9123 100 + +# SampleName = Perfluorononanoic acid +# InChI = InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) +# InChIKey = UZUFPBIDKMEQEQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03301200001715188 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9632 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9887 100 +218.9861 46.926884 + +# SampleName = Climbazol +# InChI = InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +# InChIKey = OWEGWHBOCFMBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.031464000016967475 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1051 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001011010100010101000010011100000100010010110001001110011100000010010001111000111010101111111111000000000000000000000000000 +55.0542 7.376822 +57.0698 27.28803 +67.0541 4.441616 +69.0699 100 +70.0777 13.325551 +77.0384 4.67613 +81.0451 2.421533 +82.0526 5.897127 +98.9996 16.577309 +109.0395 14.558214 +113.0152 14.205789 +126.9945 51.402276 +129.0101 38.11438 +137.1076 2.770019 +139.0056 10.826781 +141.0101 60.03557 +155.0258 27.272358 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 15.853448 +58.0287 3.533646 +68.0243 60.901383 +69.0083 31.365911 +71.0604 32.644993 +75.0552 3.418285 +82.04 1.648849 +83.024 3.478297 +85.076 11.65294 +86.0349 3.101186 +96.0556 54.865787 +97.0396 7.963533 +100.0506 100 +103.0865 0.816525 +110.0712 0.901309 +113.0822 1.132715 +114.0662 20.728486 +124.0869 54.342527 +128.0819 68.608198 +138.0777 0.831498 +142.0723 5.08294 +142.0976 1.221014 +153.0769 0.534095 +166.1089 3.243903 +170.1036 18.268121 +196.1193 0.919226 +198.135 29.262939 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 16.83184 +74.0601 95.100856 +91.0541 2.012743 +93.0697 1.070433 +105.0696 1.761061 +107.049 4.630051 +117.0698 1.5799 +119.049 3.626329 +121.0649 7.692102 +133.0648 26.895909 +145.0648 100 +147.0441 7.42062 +152.0705 6.2628 +161.06 1.75704 +162.0659 2.112739 +162.0913 17.248763 +163.0754 2.427536 +164.0705 19.394266 +173.0597 21.258375 +178.0862 69.542793 +180.102 2.353515 +182.0812 1.611032 +190.0862 97.722848 +208.0966 47.168707 +225.1231 53.48594 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +68.0495 0.188807 +69.0448 0.137825 +75.9949 0.222493 +86.9996 0.116723 +87.9949 0.803362 +97.0635 0.100143 +103.9898 0.180609 +115.9898 0.214102 +116.9977 2.616203 +124.0507 0.488268 +128.985 0.108463 +130.0055 1.653163 +131.0008 0.51111 +131.0133 0.710687 +132.0085 0.220397 +133.0164 0.153438 +145.0038 0.67736 +158.0119 0.133729 +160.0273 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +65.0386 1.247208 +86.9996 2.214955 +93.0335 1.876833 +110.9996 1.7625 +121.0284 50.145378 +121.0396 6.606131 +138.9945 100 +139.0056 21.682579 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +57.0698 8.434531 +71.0855 7.367259 +169.923 100 +189.9035 0.167895 + +# SampleName = Perfluoroheptanoic acid +# InChI = InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) +# InChIKey = ZWBAMYVPMDSJGQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.020131999974637438 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.9696 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9891 2.891829 +318.9798 100 +362.982 0.634255 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +113.0345 42.508763 +265.0629 100 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +77.0385 1.151127 +83.0289 0.366592 +95.0487 0.275922 +96.0368 1.107009 +97.0447 21.237864 +104.0493 1.957038 +109.0447 25.940483 +110.0399 1.961748 +111.048 0.362275 +112.0555 0.659611 +115.0542 0.511626 +123.0239 6.149704 +123.0351 0.966281 +124.0556 100 +125.0394 1.182244 +132.0442 0.91364 +133.0446 0.419553 +135.0478 0.290386 +135.0603 0.585335 +136.0556 0.669425 +137.0633 1.096407 +147.0386 0.226061 +151.0429 0.670299 +152.0504 22.67383 +152.0868 9.451508 +160.0497 0.384943 +194.1022 0.501208 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +57.0698 59.587414 +71.0603 16.809341 +85.0396 5.421143 +91.0542 21.490814 +93.0699 10.062309 +101.0709 7.075145 +102.0786 2.681579 +103.0541 6.535091 +105.0698 29.752945 +115.0542 7.686619 +116.0619 7.024736 +117.0698 26.22694 +118.0651 5.667834 +119.0855 26.45373 +128.062 7.105451 +129.0698 22.564759 +130.065 9.230409 +130.0777 15.483351 +131.0729 14.651349 +131.0855 100 +132.0568 8.111207 +132.0807 3.076769 +132.0933 4.458926 +133.1011 24.666179 +141.0697 4.679554 +142.0652 4.303153 +142.0776 5.167582 +143.0727 3.577324 +143.0854 8.096559 +144.0807 10.093726 +144.0933 5.328507 +145.0647 18.326158 +145.0886 11.367489 +145.1011 10.314253 +146.06 16.251609 +146.0964 27.276943 +147.0803 6.758851 +147.1168 2.840685 +148.112 2.065154 +155.0852 1.983025 +156.0807 10.308394 +157.0886 7.055951 +157.1012 3.640259 +158.0598 1.888571 +158.0726 5.667935 +158.0964 9.820467 +159.0679 7.010189 +159.0804 21.898228 +159.1043 4.886443 +159.1168 17.287469 +160.0755 9.202123 +160.0882 16.505472 +160.112 5.042822 +161.1074 2.145869 +161.1323 2.893418 +170.0964 4.267089 +171.104 3.154757 +172.0631 3.323258 +172.0756 4.011003 +172.1121 3.833612 +173.0836 4.896848 +173.096 4.235571 +173.1325 2.574598 +174.0554 2.196985 +174.0913 25.130872 +174.1277 6.389622 +185.0708 9.70783 +186.0548 4.256179 +186.0675 3.74532 +186.0914 4.234359 +187.0751 8.681971 +187.1119 2.603086 +188.1068 7.393661 +189.1384 2.83422 +198.0911 7.023524 +202.1228 3.787143 +215.0812 2.363062 +216.0891 1.707442 +229.0969 7.252536 +244.1207 2.173043 +271.144 11.178985 +289.1541 2.655414 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0178 0.105927 +57.0699 0.374709 +126.904 5.181681 +164.9196 100 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +74.0601 19.890036 +145.0649 4.365711 +152.0706 0.652644 +162.0915 11.907179 +163.0761 0.533602 +164.0704 0.451388 +173.0599 2.82681 +178.0863 7.468438 +180.102 17.501559 +190.0865 81.916742 +207.1125 1.062136 +208.0971 100 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +414.9506 100 +450.9267 86.458614 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +112.0505 14.153304 +264.0791 100 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +57.0698 0.510598 +97.0447 7.91744 +104.0493 0.250765 +109.0447 23.808504 +110.04 0.740971 +123.024 2.175408 +124.0556 100 +125.0397 0.765426 +132.0441 0.990463 +134.04 0.433755 +135.0602 0.375722 +152.0505 67.758797 +152.0869 18.333357 +166.1024 0.670771 +194.1029 0.233938 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021752000009200856 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.2072 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +91.0541 10.430118 +93.07 15.618906 +95.0854 11.910745 +105.0699 23.709371 +107.0856 25.470074 +109.0647 2.516406 +109.1012 10.24809 +117.0696 4.397032 +119.0854 25.154713 +121.0648 54.35823 +121.1012 7.02039 +123.08 6.600605 +125.0595 6.96543 +128.0616 5.076669 +129.0703 6.093103 +131.0855 21.747403 +133.0649 5.804012 +133.1007 4.254685 +135.0806 24.390217 +141.0696 4.325144 +143.0856 15.8615 +145.0648 19.2 +145.1013 10.601154 +147.0805 100 +149.0956 6.891014 +155.085 6.415719 +158.072 7.960209 +159.0803 31.096015 +161.0963 16.550811 +167.0855 3.909096 +171.0804 43.598131 +173.0961 22.037153 +179.0849 6.782413 +182.0733 4.429459 +185.0954 12.967738 +187.0748 5.965265 +187.1112 6.166749 +193.1002 5.965925 +195.0804 7.057433 +195.1178 5.169992 +196.0875 4.511129 +197.0961 16.536301 +204.0935 9.53152 +207.1167 5.949217 +208.0872 9.623413 +209.0966 14.060786 +209.1332 4.020445 +210.1041 10.448805 +211.1113 11.13042 +212.1195 5.541962 +213.1266 5.471723 +219.1177 10.09651 +221.0955 11.235724 +222.1039 28.795933 +223.1122 16.542237 +224.1198 6.875405 +225.1268 4.746469 +234.1029 3.215279 +235.1118 14.102666 +237.1268 20.995658 +239.144 4.010552 +245.0969 4.208849 +247.1121 6.244793 +248.1177 7.069635 +249.1278 11.353669 +261.1273 9.208244 +262.1343 7.283759 +263.1431 21.501731 + +# SampleName = Fipronil-sulfone +# InChI = InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2 +# InChIKey = LGHZJDKSVUTELU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04504799994720088 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.9263 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010011000000001100100111110110100000101010111011001100000101100001100110000100000001110110000100111110000101000101100001011011111000000000000000000000000000 +414.9498 100 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +59.0291 3.766388 +70.0291 0.955833 +79.0353 3.101046 +87.0241 10.406836 +96.008 1.222695 +107.0303 4.302888 +113.0346 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +121.0282 1.908619 +138.9943 4.824698 +233.0365 100 +319.0729 3.618813 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +57.0698 16.567996 +59.9901 2.729281 +78.9405 5.970264 +82.9449 11.652554 +90.9402 3.144933 +91.9484 2.468563 +107.9403 6.136835 +122.9399 2.443528 +126.917 17.669221 +134.9539 53.433224 +151.9122 9.68367 +169.9227 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +59.0291 1.295422 +79.0354 0.899904 +87.024 3.794829 +95.0237 0.261011 +107.0303 1.663593 +112.0506 100 +135.0253 0.637881 +264.0787 1.274001 + +# SampleName = Atenolol-desisopropyl +# InChI = InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15) +# InChIKey = UWMXVJVTKRSOPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162800001632604 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.1234 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001000001000101000001010010100100010000111110001010010001100011000001100111010101111011111011111000000000000000000000000000 +56.0495 1.336188 +74.0601 16.176854 +133.0649 0.771425 +145.0648 3.828289 +152.07 0.33736 +162.0914 2.96011 +163.0749 0.252633 +164.0705 0.886199 +173.0597 1.992936 +178.0863 6.842152 +180.1022 1.450504 +190.0863 25.613547 +208.0968 18.222351 +225.1234 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +92.0495 4.855931 +97.0447 3.692074 +109.0449 6.524198 +112.0557 100 +124.0557 33.168892 +135.0479 33.285348 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +121.0284 30.318153 +138.9945 70.797016 +233.0363 100 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +116.0721 15.437484 +156.1398 10.827533 +178.0793 17.084726 +179.0868 100 +193.066 12.073645 +206.0855 7.860316 +207.093 9.255956 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016624000011233875 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.2122 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +60.0442 0.564628 +65.0385 0.946114 +67.0543 1.442905 +68.0493 0.788192 +87.055 0.42117 +92.0495 2.868746 +93.0335 2.989455 +93.0572 1.228405 +94.0652 15.672909 +95.0491 1.583839 +109.0761 4.634972 +110.0601 0.867317 +111.044 2.590506 +112.0395 0.859093 +119.0606 1.026704 +120.0445 41.327374 +121.0281 0.473527 +122.0964 3.34733 +133.0767 0.355465 +134.0595 0.479935 +136.0757 9.722575 +137.071 20.876794 +138.055 9.353165 +139.0394 1.223613 +139.0756 1.362257 +140.0702 0.820451 +151.0864 0.779063 +161.071 1.871079 +162.055 5.742986 +166.0864 100 +179.0814 2.586345 +180.0656 3.135359 +183.113 1.968609 +184.0963 0.794635 +208.0966 2.888472 +226.1073 2.116224 + +# SampleName = 2',2'-Difluoro-2'-deoxyuridine +# InChI = InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 +# InChIKey = FIRDBEQIJQERSE-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04614000005176422 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0631 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101011111111010111000000000000000000000000000 +113.0346 100 + +# SampleName = N,N-Didesmethylvenlafaxine +# InChI = InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 +# InChIKey = SUQHIQRIIBKNOR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04502400003048024 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.1802 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001101000100100010000000110000100010001111011000001100011101101111011111111111000000000000000000000000000 +67.0545 0.763384 +69.07 1.948032 +79.0543 4.657429 +81.0699 8.786521 +91.0543 12.332539 +93.07 4.018742 +105.0702 0.757544 +107.0487 0.975336 +107.0857 4.293506 +117.0701 0.820508 +119.0605 1.232185 +119.085 0.988503 +121.065 100 +124.1122 0.804028 +132.0572 4.261916 +133.0652 0.69364 +135.0805 6.989216 +144.0574 1.034568 +145.0651 0.811735 +147.0806 61.896497 +150.0917 1.132665 +158.0728 2.430507 +159.0807 15.159168 +160.0875 0.62745 +161.0966 1.679718 +173.0963 18.387137 +174.1038 0.799635 +183.1167 1.336326 +215.1434 6.701374 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +55.0179 2.807166 +70.04 71.502455 +75.023 6.648545 +77.0387 7.613848 +82.0401 6.21693 +91.0542 3.497278 +101.0387 9.475348 +115.0354 3.081742 +119.0292 3.270001 +119.0495 3.875188 +121.0449 75.464413 +127.0355 100 +129.0448 86.195234 +139.0355 97.863309 +141.0145 14.986701 +141.0261 2.864333 +141.051 23.829655 +146.0403 4.428449 +147.0354 41.645392 +151.0355 92.837794 +166.0463 5.463924 +169.0457 8.910926 +173.0513 6.568958 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +130.0699 100 + +# SampleName = Gemcitabine +# InChI = InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 +# InChIKey = SDUQYLNIPVEERB-QPPQHZFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03827199998340802 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.079 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000110001001000000010001000010000000001001111010110101011010001111000000110110100001011110001100011110011110110010101111011111010111000000000000000000000000000 +59.0291 6.218687 +67.0289 1.331809 +68.0131 1.076684 +69.0447 9.841081 +73.0281 0.659275 +79.0354 1.507385 +87.0241 3.179279 +89.0195 0.581676 +94.04 6.444554 +95.024 31.104452 +112.0506 100 + +# SampleName = Fenofibric acid +# InChI = InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) +# InChIKey = MQOBSOSZFYZQOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03735999996479222 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0732 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000001000000000000000100010000110000000001011100000010100110011110011010100101101111000000000000000000000000000 +110.9993 0.722766 +121.0284 42.655535 +138.9945 100 +233.0363 13.406893 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +71.029 0.406098 +77.0386 6.503639 +83.0291 3.53784 +96.0369 4.281131 +97.0447 42.604305 +104.0494 5.067693 +105.0445 1.930296 +107.029 2.835195 +109.0448 35.761999 +110.04 3.586366 +111.048 0.625122 +112.0557 1.614235 +114.0345 0.38564 +115.0542 1.572438 +123.024 11.099317 +123.0352 6.037564 +124.0556 100 +125.0394 0.812106 +132.0446 0.760604 +133.0453 0.496019 +134.04 2.594251 +135.0479 1.173134 +136.0556 3.22385 +137.0633 2.178952 +151.0421 1.237692 +152.0505 8.712133 +152.0869 6.151605 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +116.0718 15.922638 +141.1282 7.694547 +156.1395 9.023935 +179.0866 100 +192.0818 10.991282 +235.0988 14.324069 +276.151 5.033055 +294.1497 2.682064 +304.1565 24.089625 +307.1463 6.966027 +350.1623 46.356199 +391.2018 7.033475 +434.2193 15.277572 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +54.0338 2.363961 +55.0292 5.363944 +56.0494 69.647229 +57.0699 4.287406 +58.065 9.265539 +68.0243 77.193507 +70.04 2.031841 +74.0059 78.436223 +81.0447 24.153427 +83.0604 90.838049 +85.051 3.912104 +87.0265 6.395732 +91.0324 71.727866 +108.0556 100 +114.0373 7.292901 +116.0277 30.60266 +125.0821 12.595663 +150.0773 7.343237 +156.0591 19.731197 +168.0336 3.930162 +170.0489 2.99994 +182.05 1.935245 +198.0827 15.764301 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01286799999888899 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.119 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +134.0979 100 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +68.0495 0.949542 +74.0236 0.848687 +82.0651 0.97058 +86.0965 1.287386 +96.0808 6.33706 +100.0757 3.70203 +110.0965 4.396077 +111.1043 4.004371 +116.0707 8.393276 +140.0703 0.404062 +154.9352 6.224624 +155.0941 71.67665 +164.9195 96.973077 +181.9462 10.726011 +182.9301 50.675598 +195.9618 11.20806 +238.0087 100 +251.9881 3.93051 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +54.0337 0.792941 +56.0494 25.81775 +57.0573 1.131845 +58.0651 11.659247 +62.9996 67.223288 +64.9787 2.710551 +66.9944 0.661031 +68.0495 1.398816 +70.0651 4.813087 +78.0105 13.439135 +79.9896 2.293998 +87.9948 0.723308 +91.9896 10.784484 +94.0052 5.374485 +98.0002 0.996634 +102.0103 7.192484 +104.0261 10.760169 +106.0052 4.806114 +106.0417 16.803414 +110.0001 4.132149 +112.0158 7.968019 +113.9872 1.412432 +120.0209 20.848875 +123.9712 2.199784 +124.0157 2.994279 +127.9664 0.838408 +138.0313 5.850313 +140.0028 100 +141.9819 9.907144 +142.0184 21.507319 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.0448 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +156.0124 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +199.0551 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +94.065 7.986012 +99.055 0.845277 +108.0443 5.511565 +134.06 11.626105 +136.0756 100 +146.0711 5.650794 +147.079 2.594478 +148.0865 1.45456 +149.0711 2.171342 +150.0553 1.241525 +151.0321 1.21862 +152.071 1.14321 +156.0111 7.331916 +160.0867 5.455796 +162.0666 0.968406 +172.0864 2.748839 +176.0276 4.493448 +177.0117 2.075461 +188.0818 91.166193 +189.0895 16.60294 +190.0973 37.041109 +191.0811 3.328992 +193.0425 2.29176 +194.0382 48.389945 +195.0224 3.319504 +198.0217 66.839848 +202.0977 10.720273 +203.0813 1.700099 +214.0973 13.700847 +216.0319 2.939798 +218.038 6.715192 +219.0225 3.169403 +230.0923 28.990254 +232.1079 19.145937 +236.0487 82.772591 +254.0591 11.950041 +278.059 9.221535 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.027375999991363642 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0547 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +79.9576 1.795555 +91.043 7.350669 +155.005 100 +156.0131 4.018664 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +58.0287 3.571853 +77.0387 0.272908 +127.0184 46.811851 +159.9717 1.68961 +161.9873 100 +187.9665 1.788423 +219.0086 13.36841 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +215.0349 100 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +56.013 0.398629 +72.0444 100 +77.0385 0.528908 +91.0542 4.979034 +92.0494 0.969235 +93.0699 0.282164 +103.0542 0.203507 +105.0698 0.305972 +106.065 0.453549 +107.0855 2.44044 +117.0698 1.181 +118.065 0.57368 +119.0729 2.337028 +120.0443 0.840763 +134.0963 5.662964 +147.0916 0.544994 +162.0916 0.174897 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +112.0763 5.067446 +192.1394 3.76863 +226.1271 100 +270.1169 7.560565 +313.1593 17.982097 +357.1485 22.869674 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +125.0027 0.139221 +126.0105 0.486669 +127.0184 100 +132.9606 0.525903 +159.9716 17.081751 +161.9873 32.507704 +172.9667 0.478978 +187.9666 2.742259 +204.9933 1.722862 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +57.0699 1.966628 +68.0244 83.578972 +74.006 34.418843 +85.051 60.272324 +91.0325 8.999739 +110.0462 30.236375 +112.0619 0.497768 +116.0278 47.135786 +128.0568 1.548707 +143.026 1.896643 +158.0496 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +125.0834 3.213662 +168.0891 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +55.0179 1.484295 +67.0542 2.047049 +69.0698 13.844099 +79.0542 11.058611 +96.0804 0.834844 +97.0648 100 +98.0963 7.604419 +113.0419 7.596612 +114.0913 1.002852 +115.0575 2.454369 +130.0684 19.219746 +142.086 2.106107 +156.0842 6.977889 +166.0861 0.993375 +174.0579 3.45919 +182.064 1.168641 +184.0965 2.449191 +200.0737 6.235821 +202.0895 32.361963 +217.1003 1.404045 +219.1159 27.776926 +226.1248 1.328183 +238.1439 5.155888 +245.0953 2.352837 +246.0794 0.998963 +252.1047 0.747626 +263.106 4.791542 +313.1571 0.997424 +315.1734 3.54243 +342.138 1.128306 +359.164 5.114703 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.979 0.408383 +134.0966 100 +210.068 1.970381 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +55.0178 1.222415 +67.0542 4.7184 +69.0698 28.407198 +77.0386 1.878233 +79.0542 20.425757 +81.0697 2.567464 +96.0808 2.740667 +97.0647 100 +98.0963 5.052994 +105.0452 0.972396 +113.0419 8.405032 +130.0683 2.572214 + +# SampleName = Dimethachlor ESA +# InChI = InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) +# InChIKey = RVSCDWJKJDBFRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030292000019471743 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.1057 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100101010101111100111100010101011101101101111001011111001111111111111000000000000000000000000000 +270.0795 100 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0244 0.287254 +85.051 0.611297 +110.0462 0.273644 +116.0278 0.411411 +158.0496 100 +214.1121 18.638206 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +83.0367 7.483125 +83.0614 33.85964 +125.0833 85.67859 +126.042 13.979782 +168.089 100 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +67.0543 1.440077 +69.0701 1.393204 +77.0383 1.800577 +79.0543 5.566513 +81.0699 8.4454 +91.0543 21.92278 +93.07 3.222726 +105.0695 1.234612 +107.0857 2.311414 +115.0538 1.281516 +117.0697 3.301757 +119.0606 1.449414 +119.0856 1.929725 +121.0649 100 +132.057 6.082908 +135.0804 6.722383 +145.0647 1.948047 +147.0805 39.038155 +149.0839 3.113057 +155.0853 1.024864 +158.0725 5.848061 +159.0806 9.202778 +161.0967 1.289874 +173.0962 10.592019 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +124.98 5.744871 +160.9568 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +134.0977 5.277382 +144.0819 57.637695 +156.0821 17.902739 +158.0977 100 +160.1134 43.855094 +172.1135 40.967605 +174.129 11.087202 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.97 1.503226 +79.9572 2.269592 +120.96 6.976697 +320.063 100 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +67.0542 1.678476 +77.0387 4.233079 +78.0465 1.937537 +79.0543 7.899674 +81.0699 10.647024 +91.0542 41.88443 +93.0699 2.613241 +105.0451 1.677651 +105.07 2.867792 +107.0489 4.543028 +107.0859 1.671602 +115.0541 6.089001 +117.0699 5.865359 +119.0599 1.530445 +119.0853 2.646894 +121.0648 100 +128.0618 2.130889 +129.0698 2.469982 +130.0779 1.287546 +131.0489 2.357894 +132.057 6.574286 +135.0802 3.937651 +141.0696 2.583309 +144.0568 4.317497 +145.0647 1.777575 +146.0724 1.445757 +147.0804 17.284063 +148.0752 4.025199 +149.0831 2.824368 +158.0728 9.115565 +159.0803 4.776674 +161.0964 1.280899 +173.0954 3.253322 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +121.0294 6.067996 +134.0245 13.224642 +136.0403 8.938181 +151.0761 7.801823 +162.0191 4.97735 +164.0478 6.753425 +176.0354 16.424253 +177.0431 8.423482 +178.0512 17.679728 +179.0711 2.52209 +192.0664 27.9183 +193.0254 100 +194.0453 48.064844 +207.0414 15.361703 +209.0203 23.886134 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +71.0291 0.321323 +77.0385 5.217552 +83.0291 3.85666 +95.049 0.590572 +96.0369 4.654447 +97.0447 42.630563 +104.0494 5.10321 +105.0446 1.474576 +107.029 1.608734 +109.0447 33.836219 +110.0399 2.439859 +111.0479 0.518025 +112.0555 1.011423 +114.0349 0.582519 +115.0541 1.282049 +123.024 11.712935 +123.0352 5.75179 +124.0556 100 +125.0397 0.610919 +132.0444 0.945721 +133.0447 0.476718 +134.0399 3.164039 +135.0477 1.67575 +135.0604 0.379543 +136.0555 2.159462 +137.0634 1.164295 +147.0389 0.298497 +151.0426 1.123433 +152.0505 8.458737 +152.0869 5.187096 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +98.007 1.213299 +124.0224 1.319235 +150.0385 0.600459 +152.0541 0.776266 +164.0537 1.156056 +166.0695 62.997577 +198.0958 100 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +57.0697 0.110304 +109.0446 0.920901 +124.0556 1.403722 +152.0506 26.681927 +152.087 4.607289 +166.1026 0.570318 +194.0975 100 +210.978 0.128302 +364.0731 9.082073 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0496 32.890543 +58.0652 49.502277 +68.0494 1.041332 +70.0652 36.479249 +72.0809 34.7962 +82.0653 4.822508 +83.0605 2.362429 +84.0446 0.898798 +84.0683 1.508532 +84.0809 7.252754 +87.0917 1.091232 +96.0682 0.748882 +97.0762 100 +98.084 40.815044 +99.0918 7.023051 +106.0653 12.466026 +111.0918 40.05964 +113.1075 36.530654 +118.0653 7.608919 +123.0556 0.756407 +132.0446 2.722535 +133.0762 1.479954 +146.0602 1.592637 +149.1075 2.206994 +159.0919 4.232752 +177.1024 3.031058 +188.0943 0.905302 +202.098 1.411885 +216.1134 1.616378 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +79.9575 1.435734 +105.0344 2.012665 +116.0379 1.724037 +117.0458 7.193655 +132.0329 100 +133.0407 38.208159 +167.9995 1.270194 +175.088 3.636574 +195.9948 5.560583 +197.0026 11.247453 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +65.0386 9.94892 +81.0448 0.809658 +92.0496 2.31646 +93.0335 5.794125 +93.0574 1.42907 +94.0652 1.749963 +95.0604 2.940448 +96.0682 1.319448 +108.0444 41.417549 +118.0651 2.688781 +122.0713 4.340071 +123.0791 25.853773 +124.087 75.163927 +125.0709 0.804942 +134.0601 100 +136.0757 9.644646 +150.055 4.010082 +156.0115 6.456236 +162.0662 10.095653 +186.0332 72.588333 +198.022 30.870692 +204.0437 28.069229 +213.1134 3.828203 +214.0973 1.77812 +255.124 43.206982 +321.1015 32.317953 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +80.0495 14.216701 +107.0604 100 +120.0444 38.268089 +135.0554 9.54021 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0495 19.403972 +58.0652 24.047305 +70.0652 29.475255 +72.0808 26.034597 +82.0652 3.948537 +83.0605 0.68958 +84.0682 0.815506 +84.0808 6.511633 +87.0916 1.600418 +96.0682 0.641421 +97.0761 57.571043 +98.0839 48.214401 +99.0917 9.913521 +106.0652 7.534794 +111.0918 53.446686 +113.1074 100 +118.0652 5.825147 +123.0553 0.453398 +132.0446 1.951243 +133.0759 0.95761 +146.0602 1.323452 +149.1073 3.350835 +159.0918 6.184228 +177.1023 7.892274 +187.0865 2.795183 +188.0948 1.407567 +202.0977 0.679484 +214.1339 0.405733 +216.1132 1.32836 +217.1216 2.043227 +232.1443 5.698221 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56.0493 0.60643 +58.0651 0.465374 +70.0651 0.693834 +72.0808 0.576133 +87.0915 0.208329 +97.076 0.551319 +98.0839 1.541965 +99.0917 0.408647 +111.0917 4.193629 +113.1074 10.652771 +118.0652 0.296914 +127.0865 0.117703 +139.0867 1.355214 +146.0601 0.35441 +147.0912 0.110096 +149.1074 0.592808 +159.0917 0.919415 +175.0865 0.281934 +177.1021 0.159783 +187.0866 2.955767 +188.0945 0.544237 +204.1495 0.261141 +217.1213 0.175825 +232.1447 100 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +93.0339 0.367527 +108.0444 2.970571 +134.0601 4.957145 +136.0748 0.399347 +148.0762 0.436395 +150.0545 0.836274 +154.0611 1.65597 +155.0689 5.807051 +156.0769 13.733775 +162.0663 1.62429 +164.071 0.773579 +198.022 10.021092 +212.0376 0.799591 +218.0229 3.543446 +257.104 0.942384 +287.114 8.754151 +321.0655 2.979226 +353.0917 100 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +79.0543 5.066857 +81.0699 5.410518 +91.0543 4.770706 +93.07 5.414723 +107.0855 7.815668 +121.0648 100 +132.0575 1.905751 +135.0802 5.763775 +138.1276 4.649507 +147.0805 68.809202 +159.0805 18.711194 +164.1066 5.052173 +173.0959 23.481319 +183.1162 1.418493 +215.1431 77.125936 +246.1848 13.501117 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +65.0386 100 +68.0495 3.898053 +78.0338 1.137092 +79.0541 2.299167 +80.0493 2.787277 +81.0447 6.283402 +83.0605 2.518368 +92.0495 19.760865 +93.0335 9.133674 +93.0573 5.037761 +94.0651 5.836845 +95.0604 21.708275 +96.0682 31.871775 +106.065 6.492035 +107.0603 3.88728 +108.0444 55.232184 +110.0601 2.195543 +122.0713 3.830697 +123.0791 31.730088 +124.0869 75.151871 +125.0708 5.481907 +134.06 65.245737 +156.0114 1.209167 +186.0333 5.013753 +196.0873 2.317994 +198.0901 0.982221 +204.0437 1.158689 +212.1056 9.680059 +213.1135 13.765506 +214.0977 4.03184 +255.1238 2.374423 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +56.0494 0.411184 +72.0808 0.819205 +74.0601 0.67284 +98.0965 1.286719 +116.107 2.853382 +145.0649 0.874542 +165.0546 0.608326 +191.0702 7.178601 +208.0973 0.367968 +226.1073 6.34296 +233.1173 0.230721 +250.1438 2.325609 +268.1545 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +199.0171 100 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 0.354965 +68.0494 0.285707 +92.0495 6.388476 +93.0449 0.234821 +93.0574 0.409503 +94.0524 0.437814 +95.0604 7.927015 +108.0444 11.686093 +156.0114 33.416745 +157.0066 3.937086 +184.0869 19.50334 +186.1025 0.319683 +232.0547 0.357368 +250.0646 100 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 63.528467 +66.0341 0.790588 +67.0417 9.04406 +68.0495 4.625124 +78.0337 2.602578 +80.0495 13.614078 +92.0495 100 +93.0447 5.262718 +93.0573 10.591049 +94.0526 12.955778 +95.0604 45.125198 +96.0445 4.145624 +108.0444 89.294206 +110.0601 9.33338 +157.0754 1.306542 +167.0604 12.6496 +168.0682 4.435558 +183.0791 5.041278 +184.087 14.945576 +250.0653 0.891994 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +58.0652 100 +67.0542 0.666459 +77.0383 0.536449 +79.0542 3.807865 +81.0699 6.845326 +91.0543 1.095131 +99.0805 0.675427 +105.0699 4.434747 +107.0492 55.348411 +121.0649 2.396257 +131.049 0.623118 +131.0859 0.807049 +133.0648 23.659456 +144.0569 1.18822 +145.0648 4.830153 +147.0807 0.598789 +149.0835 1.118315 +159.0805 6.749167 +163.0994 1.004598 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 13.036024 +66.0336 0.476227 +67.0416 1.095564 +68.0494 8.776077 +69.0334 0.854805 +78.0338 1.368491 +79.0179 1.288552 +80.0495 0.967451 +92.0495 61.787128 +93.0447 3.198435 +93.0573 5.440808 +94.0525 9.705441 +95.0604 41.959403 +96.0443 1.829362 +108.0444 100 +110.06 3.448318 +120.0555 1.14107 +156.0113 30.008272 +157.0066 4.099845 +167.0606 0.606873 +169.076 0.723195 +184.0868 43.689457 +186.1027 0.744984 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0104 1.886649 +145.1011 1.58851 +146.0965 0.812138 +162.1276 36.1184 +163.1112 1.888957 +206.0731 0.623768 +208.0884 5.815922 +220.0884 4.626458 +224.0835 6.980187 +238.0992 100 +240.1154 0.712202 +270.125 3.022053 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +124.98 0.720044 +160.9568 100 + +# SampleName = O-desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 +# InChIKey = KYYIDSXMWOZKMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111011000001100011101111011011111111111000000000000000000000000000 +107.0483 0.226828 +201.1273 0.405754 +246.1855 100 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.979 0.71757 +105.07 1.149906 +132.0809 0.149115 +134.0966 100 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +103.0417 42.249186 +113.0135 10.624403 +113.9972 16.593067 +115.0414 17.714189 +115.9892 21.458418 +130.0288 12.766638 +131.0366 24.292049 +134.024 11.737762 +141.0081 21.328724 +141.0208 14.878275 +141.9922 43.960325 +144.008 25.175247 +144.0443 8.303612 +148.0392 12.246948 +154.8988 15.001119 +158.0234 12.55931 +159.0313 44.155322 +160.0389 8.349279 +162.0186 13.791403 +185.0342 29.601282 +186.0185 14.999749 +200.9069 15.048156 +204.9135 25.16931 +229.9456 13.822 +241.9462 9.093649 +243.9256 6.957352 +257.9411 51.943355 +259.071 14.330272 +259.9196 15.502998 +269.9407 59.871585 +285.9357 100 +293.9005 6.52717 +295.921 15.355494 +313.9309 15.781109 +339.8103 10.170475 +341.8263 14.225695 +438.8434 9.31011 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +144.0818 0.22859 +158.0902 0.271064 +158.0975 0.83025 +160.1136 0.237998 +172.1138 0.938905 +174.129 5.167196 +206.1554 100 +278.1399 10.772791 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +162.1278 1.480985 +208.0889 1.467598 +224.0839 1.686826 +238.0995 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +79.9574 3.340134 +105.0342 1.938341 +117.0455 7.343288 +132.0328 100 +133.0405 23.346135 +167.9998 2.221626 +197.003 2.541697 +239.0499 1.218881 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.9791 0.824502 +77.0387 1.68083 +79.0543 6.322777 +91.0543 1.171019 +103.0543 3.216869 +105.07 58.74789 +106.0776 1.122856 +107.0856 1.643347 +117.057 0.568104 +118.0656 0.331903 +119.0732 1.14316 +132.081 1.941851 +133.0758 1.07022 +134.0966 100 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9702 23.742374 +79.9573 100 +120.96 83.571454 +166.0693 4.714806 +198.0959 3.488035 +248.005 2.981677 +288.0368 1.337742 +320.0626 48.86811 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +70.9959 22.403031 +98.0067 100 +150.0385 24.670868 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +129.0105 100 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +65.0386 34.796812 +68.0495 1.931519 +80.0495 0.712501 +81.0447 2.245751 +92.0495 6.256483 +93.0335 6.443872 +93.0574 2.522763 +94.0651 2.589086 +95.0604 9.448366 +96.0682 5.177264 +105.045 0.756845 +106.0651 1.948905 +107.0603 0.632836 +108.0444 39.861345 +116.0577 0.431611 +118.0655 1.014876 +122.0713 7.376911 +123.0791 32.81011 +124.087 54.427888 +125.0709 2.432424 +134.0601 100 +136.0756 2.746325 +150.055 0.844708 +156.0112 4.520413 +162.0661 3.126605 +186.0332 17.537118 +198.0219 3.003559 +204.0437 8.930764 +212.1055 3.90565 +213.1134 9.95436 +214.0974 2.557919 +255.1239 17.206052 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +89.0032 27.202824 +124.9798 57.625986 +160.9566 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +80.0494 39.853148 +92.0495 22.127023 +107.0603 100 +120.0442 24.00898 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +136.0755 0.793403 +236.0488 0.536083 +296.0699 100 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +86.0025 11.908005 +88.0183 16.575094 +102.0339 27.592398 +103.0416 100 +113.0133 28.65412 +113.9972 29.739832 +115.0417 27.483285 +115.9889 40.100136 +116.0132 14.352597 +129.0446 19.073082 +130.0288 15.915774 +131.0364 23.514208 +132.0446 17.683248 +134.0238 27.289822 +141.008 29.24302 +141.9925 28.89943 +143.037 13.277719 +144.008 32.583731 +144.0442 20.626199 +154.8987 15.155853 +159.0315 37.277905 +162.0193 13.266112 +185.0337 31.542902 +200.9072 19.519594 +204.9143 32.511763 +212.9065 29.640005 +257.9402 23.336222 +259.9196 20.263264 +269.9408 31.126571 +285.936 15.644927 +293.9103 37.257785 +293.9276 33.295673 +325.9681 24.050486 +341.8263 14.378134 + +# SampleName = Valsartan +# InChI = InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 +# InChIKey = ACWBQPMHZXGDFX-QFIPXVFZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03621199999770397 +# MSLevel = MS2 +# IonizedPrecursorMass = 434.2198 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010011001100011010110010100000110111000100000001011101111101111111011111000111101101111111101111111111111000000000000000000000000000 +350.1636 1.823313 +391.2008 0.835761 +434.2203 100 + +# SampleName = N4-Acetylsulfamethazine +# InChI = InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) +# InChIKey = LJKAKWDUZRJNPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1016 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000100010100110001000100010100001011110111000110101110101101110111100001111111111000000000000000000000000000 +54.0338 1.043573 +65.0386 100 +66.0338 1.717756 +68.0495 1.64558 +77.0386 2.619772 +78.0339 2.790026 +79.0542 4.777294 +80.0495 5.494708 +81.0447 1.474705 +82.0651 2.998356 +83.0603 2.95351 +92.0495 25.383164 +93.0335 3.153205 +93.0573 4.519087 +94.0651 4.171499 +95.0604 23.882682 +96.0682 37.585352 +105.0447 1.692787 +106.0651 7.31725 +107.0604 6.173612 +108.0444 43.890645 +110.06 3.54564 +122.0713 2.195473 +123.0791 13.592729 +124.0869 43.121863 +125.0709 6.761643 +134.06 13.232717 +196.0868 3.62968 +198.0898 2.070811 +211.098 0.939409 +212.1057 5.618066 +213.1134 4.655862 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +55.0288 0.281106 +56.0494 4.202349 +57.0699 0.366615 +58.065 1.055378 +68.0243 1.764687 +74.0058 2.67081 +81.0448 1.769441 +83.0603 9.049697 +87.0263 0.935001 +91.0324 17.5207 +98.071 0.21859 +108.0556 9.339863 +114.0122 0.328192 +114.0372 1.698495 +116.0276 5.445978 +125.0821 7.600266 +150.0774 4.74648 +152.0928 0.480574 +156.0337 1.640952 +156.0589 7.91023 +158.0491 0.563284 +168.0331 0.215276 +170.0496 1.65918 +171.0696 0.886127 +198.0808 100 +254.1438 1.027746 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +108.0444 9.498196 +116.049 0.634236 +118.0654 0.990366 +127.0504 1.907537 +134.0601 12.735783 +136.0756 0.634427 +141.0531 2.143012 +142.061 0.650161 +148.0758 2.673577 +150.0547 2.482262 +154.0614 3.67655 +155.0689 4.948965 +156.077 100 +164.0708 7.206189 +170.0557 2.278306 +198.0221 61.626412 +212.0377 11.87861 +218.0231 35.845655 +245.1044 0.751557 +257.1035 30.951704 +272.0903 1.295806 +286.1055 0.609925 +287.1141 99.944847 +311.0815 2.913202 +312.0663 0.676261 +321.0653 83.8014 +335.0809 3.621311 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +58.994 40.591998 +129.0106 100 + +# SampleName = Flufenacet +# InChI = InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 +# InChIKey = IANUJLZYFUDJIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036536000095566123 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0737 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000010000100000000000010000001010000011010101100010111100000000111111110001001110111100001111011000111000111001111111111111000000000000000000000000000 +57.0698 0.13742 +109.0447 4.248991 +124.0556 9.33214 +152.0506 100 +152.0871 10.929827 +166.1024 2.945341 +194.0975 34.9927 +210.9786 0.178704 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +55.029 0.146377 +57.0447 0.120212 +63.9949 0.142206 +67.0291 0.195964 +68.0495 0.656848 +69.0447 0.662418 +75.9948 1.300867 +78.0105 0.215928 +81.0447 0.100463 +83.0604 0.103857 +86.9996 0.518344 +87.9949 7.021303 +90.0105 0.345554 +96.0445 0.290594 +97.0397 0.208231 +97.0524 0.129282 +97.0635 0.340488 +100.9901 0.478115 +101.9741 0.329412 +103.0058 0.225812 +103.0184 0.190359 +103.9898 0.82694 +115.0058 0.256805 +115.9898 0.903486 +116.9976 11.740575 +124.0506 1.640779 +125.0585 0.268951 +128.9851 0.556256 +130.0054 7.124488 +131.0007 1.320863 +131.0133 2.036591 +132.0086 0.665116 +133.0164 0.356895 +145.0038 3.510616 +158.0118 0.423281 +160.0273 100 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +56.0493 0.362298 +68.0241 0.136264 +74.0057 0.277534 +83.0603 1.05037 +87.0262 0.104592 +91.0324 2.276024 +108.0555 0.689847 +114.037 0.284323 +116.0278 0.572147 +125.0822 1.58574 +150.0777 0.620982 +156.059 0.89912 +170.0497 0.354167 +171.0703 0.30968 +183.0566 0.27443 +198.0808 100 +254.144 17.066483 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +92.0492 0.345911 +95.06 0.129641 +108.0444 0.465455 +156.0113 2.133644 +184.0875 0.691638 +232.0533 0.179841 +250.0645 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0444 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +65.0385 1.284067 +92.0494 1.013639 +93.0338 1.18543 +93.0575 2.834626 +94.0648 0.750735 +99.0552 4.585624 +108.0445 11.983887 +134.0601 16.904134 +135.0678 1.010014 +136.0757 23.485278 +146.0716 1.818393 +147.0786 1.200481 +150.0552 3.813619 +156.0115 2.906235 +160.087 6.665173 +162.0662 6.357964 +176.0281 0.696789 +188.0819 19.064712 +189.0901 3.22279 +190.0976 9.400904 +194.0382 10.002938 +198.022 36.225052 +202.0973 1.721136 +214.0979 0.981183 +218.0388 0.825141 +230.0928 1.450395 +232.1084 3.066822 +236.0488 8.859973 +254.0588 1.344655 +296.07 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +58.0288 3.363035 +126.0106 0.408027 +127.0185 100 +132.9604 0.452817 +159.9717 3.645062 +161.9872 10.835847 +172.9668 0.671227 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +54.0338 0.252702 +56.0495 11.955757 +58.0651 5.989319 +62.9996 20.144818 +64.9787 0.386123 +66.9944 0.419026 +70.0651 2.700797 +78.0105 5.446276 +79.9895 0.55577 +80.0263 0.283296 +91.9896 3.456212 +92.0262 0.401484 +94.0053 2.878124 +98.0003 0.22993 +102.0103 3.018426 +104.0262 4.333142 +106.0052 1.626404 +106.0418 18.617142 +110.0002 3.588003 +111.9715 1.064079 +112.0158 3.039993 +113.9872 0.702892 +114.0104 0.36557 +120.0209 21.023295 +123.9713 0.764486 +124.0157 0.841822 +127.9665 0.283615 +132.0208 0.280935 +138.0314 9.530202 +140.0029 100 +141.9819 7.237959 +142.0185 26.760162 +154.0184 0.626283 +155.9974 0.236812 +171.009 0.348692 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0443 4.454813 +233.0245 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +116.0376 1.200554 +117.0457 3.90923 +132.0329 100 +133.0407 34.677224 +147.0812 1.665491 +175.0877 27.275208 +195.9947 10.987236 +197.0027 37.017285 +239.0495 17.777516 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01893200004587925 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1635 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +55.0178 1.181566 +67.0542 3.075763 +69.0698 17.585854 +77.0383 0.773015 +79.0541 12.2816 +81.0699 1.153531 +96.0808 2.190775 +97.0647 100 +98.0963 7.21915 +113.0418 9.665491 +115.0574 0.406483 +122.0962 0.453082 +130.0684 6.412779 +156.0837 0.909416 +202.0896 0.620892 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +126.0104 0.243244 +127.0184 74.219243 +159.9717 15.722454 +161.9872 100 +187.9665 12.477061 +195.9912 0.227465 +204.9933 37.984601 + +# SampleName = 5-Fluorouracil +# InChI = InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) +# InChIKey = GHASVSINZRGABV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020444000000452434 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0106 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100001000000000010000000000010000000000010010000001010010000110000000110010010001001100001100010010010100111000001000001101011111000000000000000000000000000 +129.0106 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +313.1594 2.304554 +357.1491 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +68.0242 1.092922 +79.0058 13.751926 +96.0556 9.406298 +104.001 1.689716 +110.0458 0.864664 +132.0323 22.079451 +138.0775 7.680968 +146.0228 27.513682 +174.0542 100 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +317.186 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +58.0287 1.565071 +127.0183 6.07463 +159.9718 0.24985 +161.9873 74.655546 +187.9664 0.587819 +219.0089 100 + +# SampleName = Cilastatin +# InChI = InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 +# InChIKey = DHSUYTOATWAVLW-MNOVXSKESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03306799993652021 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.149 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100000000000000000000001000000001000000000001000000010101001001010101110010001000010000011100111110011001011010000101110100011111101111111110011000000000000000000000000000 +112.0769 96.426171 +130.0695 100 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +54.0338 0.277927 +55.0291 0.750665 +57.0447 0.251044 +58.0288 0.371612 +62.9633 0.173945 +63.9948 0.473254 +66.0213 0.176453 +67.0291 0.987159 +68.0132 0.318748 +68.0495 1.967425 +69.0447 2.59228 +73.9793 0.219269 +75.9949 4.708933 +78.0106 0.636523 +81.0447 0.464535 +82.0287 0.553642 +83.0365 0.108953 +83.0603 0.276793 +84.0556 0.214602 +85.9792 0.397907 +85.9918 0.851438 +86.9996 1.212796 +87.9949 38.268019 +90.0105 0.867816 +96.0445 0.822481 +96.056 0.159317 +97.0396 0.605095 +97.0522 0.380496 +97.0635 0.797406 +99.9711 0.485086 +100.9901 2.059956 +101.9741 1.372184 +102.0105 0.349439 +103.0057 0.491357 +103.0183 0.660501 +103.9898 2.795464 +105.0214 0.14154 +110.035 0.211603 +115.0058 0.763377 +115.9898 2.683379 +116.9976 35.870671 +118.0057 0.102414 +124.0506 3.832772 +125.0585 0.475489 +128.9851 1.702277 +130.0054 22.685014 +131.0007 2.66091 +131.0133 4.109932 +132.0085 1.381863 +133.0164 0.683926 +140.0457 0.294811 +143.0007 0.27981 +145.0038 11.931507 +146.0114 0.218432 +158.0116 0.969056 +160.0272 100 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +76.9701 18.592591 +79.9573 100 +93.9726 1.680391 +120.96 26.650963 +166.0699 1.076973 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +121.0292 8.005629 +126.011 3.117273 +134.0247 100 +136.0408 7.981068 +148.04 4.663947 +149.0243 4.624853 +151.0771 4.188077 +162.0194 14.829195 +176.0354 18.629001 +177.0433 4.460727 +178.0508 14.864598 +192.0666 6.64217 +193.0257 32.482142 +194.0451 17.720575 +207.0414 5.6394 +209.0202 15.032291 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0444 100 +120.0443 0.845626 +134.0963 0.601234 +162.0912 4.834861 +165.1022 91.791529 +207.149 35.039895 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +125.0836 21.083454 +168.0894 100 + +# SampleName = Diuron-desmethyl +# InChI = InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) +# InChIKey = IDQHRQQSSQDLTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04423599997949168 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0086 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000001000000000100110010100001010010001000010111000100101000101100001110111111000000000000000000000000000 +58.0287 4.513784 +77.0386 0.321407 +126.0103 0.295723 +127.0184 100 +159.9716 4.594975 +161.9873 46.998486 +187.9663 0.768225 +219.009 0.741081 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +57.0699 0.860888 +68.0244 16.629645 +74.0059 5.508849 +85.051 22.172449 +91.0325 3.327881 +110.0462 10.171127 +112.0618 0.471806 +116.0277 13.982263 +128.0566 0.822744 +143.026 0.693681 +158.0497 100 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +83.9911 2.611351 +98.0068 10.509854 +124.0223 2.508164 +148.0229 4.500252 +150.0381 8.782149 +151.0461 2.072118 +152.0539 15.43758 +162.0386 2.48406 +164.0533 5.226159 +166.0694 100 +167.041 1.817063 +198.0956 35.499057 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0107 0.481562 +162.1275 6.458204 +208.0888 2.350372 +220.0883 1.520952 +224.0835 2.992401 +238.0992 100 +270.1254 95.192144 + +# SampleName = Chloridazone-methyl-desphenyl +# InChI = InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +# InChIKey = XNSGCNYTNLWRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015491999988626048 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0272 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000000000000000001101110001001000011110111000100010010100001011110100100000110010000110000101100101010110111000000000000000000000000000 +116.9975 7.69796 +124.0501 3.704603 +130.0055 3.376222 +131.0005 8.679788 +131.0134 7.891771 +133.0164 2.635243 +160.0271 100 + +# SampleName = N-Desmethylvenlafaxine +# InChI = InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 +# InChIKey = MKAFOJAJJMUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100010001101000100100010000000110100100010001111011000001100011101111111011111111111000000000000000000000000000 +79.0542 5.443165 +81.0698 7.448362 +91.0542 9.49328 +93.0696 3.62128 +107.0487 1.258448 +107.0853 3.291799 +117.0703 1.173899 +121.0647 100 +132.0568 4.193828 +135.0804 7.241013 +147.0804 61.657533 +159.0802 13.647655 +161.0956 2.659864 +164.1073 3.396135 +173.096 22.879334 +215.143 6.895385 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +70.0399 0.144129 +342.0771 100 + +# SampleName = Pinoxaden +# InChI = InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3 +# InChIKey = MGOHCFMYLBAPRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016496000000643107 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2435 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000101000000000000000000000001000010100001000010001000000010100010010010010010111101110001001111101001101111101111001000111011111011111001111111111111000000000000000000000000000 +57.0699 18.011301 +71.0603 2.63455 +101.0709 6.337918 +102.0788 1.532425 +105.0699 1.092163 +119.0855 1.148633 +130.0647 0.453578 +131.0856 3.958805 +133.1012 3.96614 +143.0853 0.462681 +145.0883 0.838196 +146.0967 1.252519 +147.081 0.568071 +147.117 1.841622 +156.081 0.674155 +157.1012 0.548113 +158.0726 0.640303 +159.0805 1.830404 +159.1169 6.397428 +160.0757 0.579851 +160.0885 1.790323 +160.1118 0.461674 +160.1247 0.685852 +161.0957 0.617768 +161.1326 3.282485 +169.1009 0.967509 +171.0765 0.912625 +172.1124 1.404169 +173.0836 0.700375 +174.0914 8.210071 +174.1278 3.284765 +175.1114 1.006764 +183.0764 0.892766 +187.0754 0.950921 +187.112 2.461009 +188.1072 1.98521 +189.1387 2.918652 +200.1431 1.032405 +202.1227 4.665177 +215.1062 1.601996 +216.0891 1.512946 +217.1336 0.878492 +217.1698 1.932325 +229.0971 2.110607 +230.1053 0.751954 +233.1649 2.860199 +244.1206 7.045 +244.1445 0.851281 +261.1237 1.745237 +261.1963 2.121478 +271.144 3.750718 +273.123 0.865175 +273.1608 1.26534 +285.1593 1.026523 +288.1468 9.775274 +289.1545 37.058146 +317.1859 100 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +56.0495 17.028506 +58.0651 2.459799 +72.0808 20.664228 +74.0601 18.705851 +91.0542 2.102553 +95.0492 0.766109 +98.0965 24.668392 +107.0492 0.766809 +109.065 0.87765 +116.107 32.447592 +117.0702 0.645329 +119.0492 3.435408 +123.044 1.199157 +133.0647 1.580445 +137.0598 4.493368 +145.0648 59.001842 +162.0914 1.972317 +163.0497 0.901494 +163.0754 3.244657 +165.0547 22.082681 +179.07 2.124064 +191.0703 91.28075 +208.0962 1.079005 +226.1073 30.816391 +233.1178 1.010523 +250.1439 6.310763 +268.1545 100 + +# SampleName = Simazine-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) +# InChIKey = YQIXRXMOJFQVBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001000000110100000100010101001011110001100010100011100110000111101011110110111000000000000000000000000000 +69.0084 0.469902 +71.0604 0.388128 +86.0349 0.452551 +97.0396 1.142075 +99.0916 0.349839 +113.0821 1.058992 +114.0662 100 +124.0871 0.306123 +139.0617 0.123282 +141.0766 0.254508 +141.1135 0.313858 +142.0979 0.208689 +156.088 3.777682 +166.1086 0.296233 +167.0931 0.382662 +184.1194 1.275254 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +86.035 0.479398 +128.0566 100 +184.119 83.708699 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +297.0565 100 +312.0788 35.340555 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003816000003098452 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1234 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +159.1181 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +158.061 90.019036 +282.0336 100 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003816000003098452 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1234 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +159.1179 100 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 19.483004 +58.0287 4.768528 +68.0243 87.813679 +69.0083 27.83277 +71.0604 29.773864 +75.0553 2.643195 +82.04 1.529597 +83.024 3.849089 +85.076 5.791832 +86.0349 2.741264 +96.0556 38.283822 +97.0396 4.157019 +100.0506 100 +113.0822 0.705212 +114.0662 7.517791 +124.0869 14.594781 +128.0818 20.052112 +138.0774 0.602915 +142.0723 2.306508 +170.1036 3.650556 +198.1347 1.608105 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0541 3.150266 +106.0651 2.807851 +119.0855 8.794971 +145.0648 0.591163 +162.0914 35.657731 +174.0913 11.267597 +190.0858 1.011773 +219.1129 100 + +# SampleName = Flufenacet ESA +# InChI = InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) +# InChIKey = SZCMHDLOUVZYST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03314799999998286 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.07 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000110000001000101110010000100001010111011100001000010101000101111101110001010111001111011111111000000000000000000000000000 +79.0177 3.361544 +79.0182 3.407511 +92.0495 15.808843 +97.0448 17.933497 +109.0448 16.358196 +112.0557 100 +123.0352 12.594508 +124.0556 40.54298 +135.0478 42.052854 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +56.0495 20.533329 +58.0651 2.384879 +67.0543 0.512351 +72.0808 17.025359 +74.0601 18.857786 +79.0542 3.287988 +81.0698 1.025453 +84.0808 0.931947 +89.0386 0.953511 +91.0542 11.969684 +93.0699 0.816125 +95.0492 3.633716 +98.0964 13.811051 +100.1121 2.019276 +105.0698 1.09634 +107.0491 4.579366 +109.0648 5.18973 +116.107 13.047463 +117.0698 3.941221 +119.0491 9.815556 +121.0647 0.527908 +123.044 3.570151 +133.0648 2.395579 +135.0439 1.229267 +137.0597 8.485461 +145.0649 100 +147.0444 0.695704 +162.0915 1.336337 +163.0502 12.430225 +163.0754 3.774012 +165.0547 23.463034 +179.0699 1.038547 +191.0702 25.231989 +226.1072 3.054913 +268.1549 3.450809 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +63.9623 2.954848 +97.9942 38.09557 +156.0125 100 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0541 1.673376 +106.0651 6.764607 +119.0855 14.500791 +131.0858 0.645405 +134.097 0.516838 +162.0915 100 +174.0915 78.756887 +190.0864 0.278055 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 15.8914 +58.0651 18.360862 +72.0807 23.357722 +74.06 38.056207 +84.0807 0.727435 +86.0964 5.124657 +98.0964 35.850693 +100.112 6.232541 +116.1069 100 +129.0698 4.259579 +141.0697 4.709202 +143.049 2.569026 +145.0647 6.25642 +153.07 2.583829 +155.0854 22.507849 +157.0647 42.829885 +165.0696 6.766013 +168.0566 1.490738 +171.0805 1.918902 +183.0803 90.744699 +218.1174 12.52338 +260.1639 74.93894 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +229.9966 100 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +65.0386 12.952395 +68.0495 8.894937 +80.0494 1.252808 +81.0448 3.164832 +92.0495 53.482912 +93.0574 1.991816 +95.0604 9.902839 +96.0446 1.764247 +108.0444 83.426517 +110.0601 4.321318 +122.0713 7.235775 +123.0791 4.303296 +124.0869 100 +149.0232 5.150993 +156.0114 21.634181 +186.0332 30.7414 +204.0438 12.910511 +213.1134 12.601721 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +65.0386 32.115741 +68.0494 9.966764 +80.0495 3.549339 +81.0447 3.320946 +92.0495 74.145848 +93.0575 2.925845 +95.0604 12.288595 +96.0683 3.151293 +107.0603 2.898816 +108.0444 83.274392 +110.06 4.893044 +122.0712 3.294445 +123.0794 3.350392 +124.0869 100 +125.0708 3.694831 +149.0235 3.945044 +156.011 2.442332 +186.0337 4.172304 +204.0428 1.548919 +213.1132 5.494869 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 0.543125 +58.0651 0.977239 +72.0808 1.064036 +74.0601 1.169942 +86.0964 0.995367 +98.0964 2.616558 +116.107 9.117318 +129.0696 0.140319 +132.1021 0.302699 +141.0701 0.21022 +155.0857 0.337968 +157.0648 2.170902 +165.0699 0.146403 +183.0804 7.220593 +218.1176 2.860576 +242.1537 0.551281 +260.1647 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0385 15.188784 +92.0494 13.173765 +120.0556 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0487 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +151.9907 100 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +69.0698 0.785321 +77.0384 0.39517 +79.0542 2.7239 +81.0699 2.996541 +91.0543 3.933462 +93.07 1.712995 +107.0492 0.516733 +107.0856 1.953641 +119.0607 0.44421 +121.0649 54.707981 +132.0573 1.639524 +135.0806 3.860178 +144.057 0.501211 +145.0645 0.571375 +147.0806 27.022806 +152.1438 1.13441 +158.0725 0.961915 +159.0805 6.487528 +161.0964 0.99456 +163.099 1.175386 +173.0963 9.878689 +177.1149 1.221865 +178.1227 0.841303 +215.1434 4.032418 +278.2108 0.379583 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04820000000904656 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0289 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +197.0026 100 +229.0286 14.062594 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0386 42.945807 +66.0339 0.393286 +92.0495 24.350669 +120.0556 100 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +229.9966 100 +382.0683 10.063582 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04820000000904656 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0289 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +133.0403 5.490189 +197.0024 62.742702 +229.0287 100 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04820000000904656 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0289 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +229.0288 100 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.042599999972026126 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0679 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +229.9965 100 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +67.0545 0.536507 +69.0699 0.743551 +77.0387 1.103786 +79.0543 3.836057 +81.0699 4.095601 +91.0543 10.211419 +93.07 1.506452 +105.0699 0.891945 +106.0416 0.619253 +107.0493 0.999389 +107.0856 1.244077 +115.0543 0.680611 +117.0701 1.001895 +119.0602 0.744277 +119.0857 0.544814 +121.0649 63.744564 +132.057 2.636866 +135.0805 3.253941 +141.0696 0.920188 +144.0573 1.503406 +145.0648 0.634692 +147.0806 20.357318 +155.0608 0.506057 +158.0727 2.589141 +159.0806 3.537949 +161.0963 0.726573 +162.0915 1.534189 +163.099 1.068786 +173.0963 5.192813 +177.1147 0.973206 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +89.0384 71.792905 +91.0546 53.11476 +116.0494 100 +117.0573 33.866508 +118.0647 49.686535 +130.065 60.842472 +131.0733 61.95049 +165.0703 24.81391 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +63.023 4.295396 +64.0308 5.937208 +65.0386 75.35759 +75.0229 7.781557 +77.0386 4.604538 +78.0335 2.93995 +81.0331 3.331675 +91.0542 82.118402 +92.0256 11.59708 +93.0332 5.718542 +94.0413 10.922225 +103.0541 2.908769 +104.0131 3.422833 +109.0283 4.651338 +110.0359 4.040096 +111.0437 3.103013 +119.0491 1.641983 +120.0438 4.631971 +121.0279 1.997131 +121.0393 5.186303 +126.0147 5.539974 +127.0229 10.505908 +130.0651 12.295561 +131.0491 32.609577 +133.0452 3.094039 +140.0495 4.75113 +141.0572 48.186265 +142.0423 1.710423 +145.033 4.671444 +146.0211 23.930581 +147.029 37.037252 +148.0369 2.658638 +151.0357 2.526075 +152.0437 3.349793 +158.06 27.987091 +159.0478 3.57465 +163.0241 6.821073 +164.0317 81.094193 +168.0441 10.344549 +169.0519 4.910727 +177.0584 2.789042 +178.0471 4.238088 +179.0188 55.711102 +180.0383 10.622113 +185.0456 6.255665 +187.0423 3.121017 +188.0508 9.492377 +190.0462 15.994311 +198.0523 23.83539 +199.0359 2.049156 +199.0605 1.963734 +206.0398 2.529426 +207.049 8.338899 +208.0573 4.93356 +209.0445 13.498849 +210.0526 8.673941 +211.0605 4.906354 +218.0413 24.385747 +226.0472 13.335503 +227.0549 47.094184 +235.0621 2.701406 +238.0472 63.026133 +254.0422 100 +256.0592 2.913994 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +72.0456 2.948346 +116.0716 100 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +93.0338 1.56339 +108.0446 2.936069 +136.0392 100 +154.0498 51.322 +164.0705 2.37886 +182.0811 45.151174 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +272.9281 31.521883 +289.931 15.252755 +428.8352 63.239801 +455.8225 72.911931 +516.8751 16.491176 +583.7353 100 +644.7895 28.442605 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +172.9925 1.503071 +188.9623 0.558287 +194.9535 100 +216.9821 7.243826 +232.9527 82.128089 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +116.0718 100 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +65.0385 74.885279 +80.0494 35.346963 +81.0334 25.986384 +92.0492 9.914902 +93.0334 58.39994 +108.0443 100 +110.06 18.501196 +111.0442 22.107633 +121.0395 66.308249 +136.0393 54.816985 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +195.986 1.840587 +272.9282 44.363933 +273.9364 3.29357 +289.9312 19.769227 +290.9388 9.188025 +301.9311 100 +305.926 3.527097 +416.8369 3.848316 +428.8356 31.551384 +455.8228 32.399988 +498.8666 2.271334 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +157.0076 0.343469 +157.9918 3.609793 +164.0342 2.47614 +179.0576 100 +185.0385 0.368608 +186.0231 47.182117 +249.0009 1.618183 +274.9802 7.40721 +323.0819 4.436272 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +55.0179 0.150043 +57.0699 0.90379 +126.904 1.186152 +164.9197 100 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01286799999888899 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.119 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +134.0975 100 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +55.0178 1.558542 +57.0334 6.777841 +58.0651 100 +72.0444 12.331678 +72.0808 70.561014 +74.0964 19.610917 +86.06 4.896687 +100.0757 20.849791 +100.1121 29.266907 +101.0835 14.882753 +103.0541 1.04481 +114.0913 8.645671 +115.0542 4.179387 +116.062 1.110528 +117.0698 1.088049 +128.062 43.042047 +128.107 6.832946 +129.0699 5.971265 +129.1148 8.487878 +141.0701 1.227124 +143.0855 43.581465 +144.0569 5.444152 +145.0648 2.065917 +152.062 9.375158 +153.0699 29.393124 +155.0604 15.546697 +169.0647 1.123328 +170.0721 1.227707 +171.0804 56.868327 +181.0758 7.568177 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +78.0338 54.28746 +83.0239 74.498751 +100.0395 6.696421 +106.0287 100 +139.0502 49.044134 +156.0764 10.383383 +157.0607 46.689667 +182.0559 43.973221 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +397.9771 24.914384 +415.9429 100 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 28.194998 +58.0288 1.378789 +83.0241 100 +85.0397 1.759078 +111.0189 24.5218 +129.0295 1.477966 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.0494 45.197267 +58.0651 41.733597 +72.0807 53.836398 +74.06 95.843509 +84.0809 3.708593 +86.0963 3.671567 +98.0964 42.840164 +100.112 23.744518 +115.0541 4.991534 +116.1069 87.400985 +117.0699 1.428903 +128.0619 1.60248 +129.0698 27.219628 +141.0697 9.58638 +143.049 6.614189 +143.0853 1.49809 +144.0572 2.288932 +145.0647 20.849497 +153.0698 16.205491 +154.0774 2.330241 +155.0854 100 +157.0647 78.879919 +165.0697 27.393317 +168.0566 8.107507 +171.08 4.146609 +182.0724 1.98523 +183.0803 67.991606 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0385 3.626705 +92.0494 4.782784 +120.0556 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +134.0714 100 + +# SampleName = Rimsulfuron +# InChI = InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) +# InChIKey = MEFOUWRMVYJCQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.036115999932917475 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.0497 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000100011111000000110011110110001000100010111001011110111100111101111111111110111101011111111111000000000000000000000000000 +93.0459 100 +94.0298 69.167784 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +95.014 2.151533 +125.0609 2.534257 +135.0816 22.36222 +179.0716 18.200788 +205.0508 9.736185 +223.0613 100 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +135.044 0.96004 +141.0771 7.655759 +167.0565 100 +184.0064 0.364318 +199.0059 15.963751 +209.9852 1.381663 + +# SampleName = Isoproturon-monodemethyl +# InChI = InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14) +# InChIKey = DOULWWSSZVEPIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01286799999888899 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.119 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000001000000010011000000000000001000000000000100010100001010010001000010101000101101000111100001110111111000000000000000000000000000 +134.0977 100 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +69.0083 0.266073 +78.9849 0.194744 +83.024 1.362624 +100.051 0.219381 +125.977 1.141763 +141.0006 1.210095 +141.0772 23.271199 +167.0563 100 +174.9519 1.341124 +189.9627 1.387836 +204.9624 38.102808 +215.9419 1.186263 +222.973 0.413779 +325.9762 0.12826 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +106.0289 7.439745 +156.0763 7.437804 +182.0558 100 +213.0326 76.309055 +259.0816 3.306789 +366.0498 20.599655 +411.1077 94.408852 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +116.1068 0.128837 +260.1646 100 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +68.0242 0.128487 +86.0348 0.274569 +100.0504 0.180165 +110.0713 0.262302 +128.0821 0.139717 +142.0724 18.655466 +152.1183 0.637159 +184.1195 100 +226.1663 5.553053 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0487 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +151.9906 100 +197.0487 78.058386 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +91.0542 0.346383 +121.0649 11.048057 +147.0806 3.034883 +152.1438 0.609381 +159.0805 0.563511 +173.0963 0.69949 +215.1433 27.236302 +260.2012 94.725993 +278.2121 69.276581 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +116.0493 93.344775 +131.0727 26.7713 +132.0807 54.475933 +162.0912 44.010965 +206.0814 21.823849 +222.0911 100 +223.0991 14.070943 +235.0754 16.208693 +238.1227 32.249398 +250.086 16.083763 +267.1008 53.300019 +282.1122 40.218809 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +67.0292 0.397059 +69.0083 7.676869 +69.9871 2.822654 +70.9948 0.506724 +73.0104 0.329704 +78.9848 7.562788 +82.9951 1.103973 +83.024 20.097547 +85.0106 2.1742 +85.0396 1.225895 +86.9899 1.926584 +97.9821 13.929342 +100.0506 2.854992 +107.9902 0.725966 +110.9899 1.758885 +111.0011 1.381828 +113.0053 0.447798 +114.9846 0.558187 +123.9852 1.683295 +125.977 100 +126.9847 1.886211 +141.0005 21.202115 +141.0771 20.759384 +143.9875 3.853795 +151.9801 1.148423 +167.0563 53.248207 +171.9517 0.366731 +174.9518 8.457403 +189.9627 2.518324 +204.9623 24.398215 +215.9419 2.082091 +325.9697 0.417703 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031248000027517264 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.1663 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +92.0503 76.253487 +134.0612 30.845733 +136.0403 100 +151.0875 38.690199 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +74.06 14.491889 +176.0217 4.407496 +229.0602 5.317511 +259.0344 9.914168 +259.0713 20.105733 +260.079 10.34456 +269.9404 8.738684 +277.0813 13.622016 +285.9358 18.585822 +295.9203 6.677422 +297.9358 3.289575 +312.9472 7.207033 +313.9307 82.183885 +330.9208 5.54795 +331.941 100 +368.9731 11.031521 +386.9486 6.258391 +386.9835 94.715625 +396.8458 4.715379 +397.8159 9.767422 +404.9941 10.001647 +422.8115 33.33712 +438.8433 15.056152 +441.8066 10.698455 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 34.219438 +67.0416 3.324562 +68.0494 8.196451 +78.0337 2.064681 +79.0176 1.343754 +80.0494 3.67758 +92.0495 91.825517 +93.0447 6.363411 +93.0572 7.99872 +94.0525 13.454291 +95.0603 44.675094 +96.0445 2.84403 +108.0444 100 +110.06 8.413772 +120.0554 0.783016 +156.0117 5.33906 +157.0068 1.452507 +167.0604 7.948666 +168.0686 1.756944 +183.0793 2.262707 +184.0868 34.667166 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0544 0.89375 +69.0699 18.576007 +70.04 3.873069 +158.9763 54.692758 +172.9561 0.673181 +172.9918 0.642438 +186.9713 8.303392 +190.9665 1.011376 +204.982 8.867424 +259.0287 3.439811 +273.0447 3.298955 +342.077 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +59.0491 1.413164 +87.0439 2.265918 +121.0647 54.375751 +138.9944 100 +161.0958 11.795068 +316.1087 1.539072 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +270.068 14.389406 +312.0801 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +57.0698 0.5555 +85.0507 0.10697 +86.0348 2.42606 +128.0565 100 +184.1192 7.30116 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +65.0385 0.582432 +92.0495 0.725246 +120.0556 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +59.0491 3.771681 +77.0385 24.799735 +91.0541 29.184313 +93.0697 25.208652 +95.0492 3.132624 +103.0541 50.067313 +105.0445 7.983219 +110.9995 13.527626 +120.0572 4.06153 +121.0646 67.409554 +129.0106 4.186682 +138.9944 73.778139 +139.0055 100 + +# SampleName = Terbutylazine-desethyl-2-hydroxy +# InChI = InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +# InChIKey = NUISVCFZNCYUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.1193 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000001000000011011010000000000000000110000000100010100001011110001100010100010101110000111100001110110111000000000000000000000000000 +57.0698 0.960632 +68.0244 0.124653 +69.0082 0.304681 +85.0508 1.3214 +86.0348 16.846195 +110.0462 0.166913 +128.0566 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +111.0453 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +70.04 19.469853 +121.0447 1.608335 +127.0354 8.721258 +139.0353 7.11059 +141.0147 1.283707 +141.051 11.253949 +151.0353 4.87509 +166.0465 0.796496 +169.046 75.772203 +173.0507 1.023072 +193.057 1.319364 +200.0617 4.142658 +220.0681 100 +238.0786 69.258791 +289.1012 0.387023 +307.1123 1.243402 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +59.0492 3.939907 +77.0385 5.714751 +91.0542 11.897994 +93.0698 18.178961 +103.0541 21.770144 +110.9994 3.167456 +120.0573 1.612179 +121.0647 88.12514 +129.0107 2.054165 +138.9944 100 +139.0058 34.784645 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +89.0384 45.035572 +91.0541 24.512143 +116.0491 100 +117.0569 33.5216 +118.0648 27.913758 +130.065 37.951895 +131.0727 68.418676 +165.0693 16.870916 +178.077 14.6987 +194.0956 23.839738 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +250.0198 100 +294.0094 14.639348 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +63.0227 1.409023 +64.0307 2.14712 +65.0386 34.806087 +75.0226 1.207252 +81.0335 1.333599 +91.0543 77.393202 +92.0256 4.233192 +93.0335 9.537705 +94.0413 3.497959 +109.0285 1.44302 +110.0363 2.846797 +111.0439 3.119256 +119.0493 3.251274 +121.0283 2.163991 +121.0396 3.783489 +130.065 2.956841 +131.049 5.406901 +141.0574 12.451588 +146.0209 5.805736 +147.029 16.020717 +158.0599 10.195955 +163.024 6.579588 +164.0318 36.682932 +169.0526 3.122488 +179.0188 31.963629 +180.0384 3.830614 +185.045 2.108359 +186.0524 2.419352 +190.0463 5.970561 +198.0525 11.084899 +199.06 1.177111 +207.0488 4.1874 +208.057 2.105269 +209.045 2.591521 +211.0597 2.904612 +218.0412 14.472275 +226.0474 6.514401 +226.0844 1.152726 +227.0551 72.084777 +235.0627 1.633392 +236.0671 1.605321 +238.0473 100 +254.0424 76.171064 +256.0577 10.931954 +264.0591 0.967486 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +54.0337 0.715622 +55.0416 2.63535 +56.0494 7.01355 +57.0446 0.858243 +58.065 1.993574 +60.0028 0.96683 +60.998 0.817904 +61.0106 7.305847 +68.0494 2.716822 +71.0604 0.999895 +78.0463 0.858023 +79.0542 2.97601 +80.0494 2.207264 +81.0335 88.804746 +82.0651 2.323213 +83.0603 6.917837 +84.0681 0.757637 +88.0215 2.410461 +91.0542 3.288412 +94.0412 1.553849 +94.0651 7.106573 +95.049 4.888508 +95.0728 1.928722 +96.0683 1.14234 +97.0106 3.104304 +97.076 57.199421 +98.0838 9.713046 +101.0169 0.814729 +101.0293 0.876231 +102.0372 100 +106.0651 2.615863 +107.0491 21.968638 +108.0569 1.893893 +108.0807 3.390782 +109.0283 0.752258 +109.0758 0.719678 +110.06 2.154183 +110.0964 5.625247 +115.0324 2.430653 +117.048 3.434957 +118.0321 0.691594 +118.065 5.683619 +120.0806 2.942857 +121.0759 13.562818 +122.0598 1.766129 +123.0262 2.211364 +124.0755 0.870544 +125.0055 45.292734 +129.048 5.376949 +130.0558 10.992453 +131.0637 1.376751 +132.0443 14.832394 +133.0521 11.905893 +133.0759 1.588678 +134.06 1.637835 +134.0836 0.655134 +135.0261 1.041072 +135.0916 15.415093 +136.0757 1.954336 +137.1072 0.812525 +147.0678 0.955984 +147.0914 2.114417 +148.0756 15.743851 +149.0709 3.171801 +149.1074 0.94871 +150.0371 2.087038 +150.0912 0.557305 +151.0211 3.30468 +160.0756 1.502532 +163.0865 5.108194 +165.102 1.038604 +167.0636 1.797342 +176.0502 0.898495 +177.1021 5.668012 +178.032 2.689621 +181.0789 0.646669 +192.0476 1.81242 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +179.0737 0.12939 +190.0652 0.106493 +192.0806 4.534202 +194.0963 100 +220.0754 7.243736 + +# SampleName = Simeton +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = HKAMKLBXTLTVCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03610000001685876 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1349 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000001011010000000001001000110100000100010101001011110001100010100011001110000111101011110110111000000000000000000000000000 +57.0447 0.294286 +68.0243 0.333616 +69.0083 1.254176 +71.0604 1.276803 +82.04 0.67346 +83.024 0.699078 +85.076 3.450902 +96.0556 1.26979 +97.0396 3.142038 +99.0915 0.19158 +100.0505 1.286356 +110.0713 3.579693 +114.0662 46.826606 +124.087 21.984096 +127.098 0.182577 +128.0819 23.840841 +141.1134 0.567755 +142.0724 0.612186 +142.0975 4.194934 +166.1087 1.331622 +170.1037 31.279962 +198.135 100 + +# SampleName = Indomethacin +# InChI = InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +# InChIKey = CGIGDMFJXJATDK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009672000032878714 +# MSLevel = MS2 +# IonizedPrecursorMass = 356.0695 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010101000011001000010111010010110011000111011100001010110110011110111010111111111111000000000000000000000000000 +158.0617 100 +312.078 67.411971 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +214.0414 0.600207 +215.0493 1.149174 +250.0182 13.987282 +278.0135 100 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003816000003098452 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1234 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +159.118 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0015999999902760464 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.9734 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +196.9676 4.535992 +208.9677 17.532819 +236.9625 100 + +# SampleName = Atenolol acid +# InChI = InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +# InChIKey = PUQIRTNPJRFRCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03415200001199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1543 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100100010000100110010000011001100011000001110011010111111111111111111000000000000000000000000000 +226.1076 0.176971 +268.1546 100 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +78.0338 14.087136 +83.024 25.130994 +106.0287 80.327665 +139.0499 17.438752 +156.0767 13.91005 +157.0607 20.889235 +182.056 100 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +83.0503 34.685214 +95.0141 16.881517 +111.045 26.644582 +125.0614 29.025877 +133.0653 14.398903 +135.0816 68.899403 +161.0613 24.592023 +179.0716 100 +205.0503 22.577736 +223.061 15.53885 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +136.0393 55.167149 +154.0499 18.546732 +164.0704 1.07394 +182.0812 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +54.0336 0.684948 +55.0416 3.021273 +56.0495 2.653287 +57.0447 1.066824 +58.065 1.590327 +60.0029 0.886857 +60.9981 0.675923 +61.0106 3.821863 +68.0495 1.286459 +71.0604 1.063845 +79.0542 1.357449 +80.0495 0.875149 +81.0335 45.436002 +82.0651 1.408325 +83.0603 3.823279 +84.0682 1.316542 +88.0215 1.732424 +91.0542 1.47495 +94.0412 0.922574 +94.0652 2.054519 +95.0491 4.549045 +95.0729 1.894578 +97.076 38.228332 +98.0838 19.429904 +101.0294 1.015477 +102.0372 100 +106.0648 0.841733 +107.0491 11.996671 +108.0568 1.40514 +108.0807 2.48326 +109.0283 0.764166 +109.0762 0.668933 +110.0601 2.969984 +110.0964 7.257661 +115.0323 1.418146 +117.0481 3.90987 +118.0649 2.286157 +120.0808 1.909413 +121.076 8.797112 +123.0264 0.669552 +124.0757 2.05561 +125.0056 70.971332 +129.048 3.14302 +130.0559 15.71168 +131.064 0.917265 +132.0444 6.441469 +133.0522 6.066435 +133.0759 0.837633 +134.0602 1.493442 +134.0843 0.702467 +135.0263 1.47321 +135.0916 13.226415 +136.0757 0.895882 +137.1072 0.709869 +147.0678 3.279573 +147.0919 1.591094 +148.0756 19.627125 +149.0709 5.354442 +149.1075 0.750098 +150.0375 0.712819 +150.0921 0.633364 +151.0211 2.130965 +159.0459 1.670017 +163.0865 6.933119 +165.1023 5.00486 +167.0637 2.864841 +176.0495 2.183846 +177.1022 10.195793 +178.032 4.193387 +181.0793 1.456222 +191.1179 2.601704 +192.0477 2.439964 +209.0745 1.02692 +223.0898 0.79537 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +83.0492 100 + +# SampleName = Fluconazole +# InChI = InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +# InChIKey = RFHAOTPXVQNOHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04144399991901082 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.1113 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000100000000000011000000001010110010001000000111100100010010001100000001110111000101010011100101000101011011110011111000000000000000000000000000 +70.04 7.670851 +127.0352 0.391784 +141.0508 1.000384 +169.046 15.056263 +220.0682 85.03158 +238.0788 100 +289.1006 6.028493 +307.1112 33.237708 + +# SampleName = Ioxitalamic acid +# InChI = InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) +# InChIKey = OLAOYPRJVHUHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008548000096197939 +# MSLevel = MS2 +# IonizedPrecursorMass = 644.7875 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000000000000000000000000000001000100001001110010000100010010111100001110001001000011111001110101011001001111111111111000000000000000000000000000 +65.0259 18.227266 +76.0185 15.512243 +77.0022 27.367667 +91.0418 20.776333 +92.0127 19.013812 +102.0337 16.161658 +105.0209 100 +130.0283 24.440564 +131.0368 51.538088 +147.0316 50.006177 +148.0394 12.42289 +163.0269 41.035028 +174.0183 14.104285 +175.0269 11.337375 +175.911 14.563035 +204.9154 19.85801 +231.9252 43.704341 +245.9417 18.342983 +257.941 29.555581 +273.9369 56.349605 +301.9316 19.746411 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +65.0385 4.203666 +68.0494 3.372979 +92.0495 29.493604 +93.0574 1.098993 +108.0444 65.36857 +122.0712 4.338998 +123.0793 2.435474 +124.087 100 +149.0234 6.010188 +156.0114 65.095549 +186.0332 79.752587 +204.0438 33.020667 +213.1135 15.772152 +279.0913 17.310259 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +83.0491 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +63.9625 45.182868 +65.0143 14.678397 +92.0503 34.555909 +97.9941 100 +156.0126 35.77618 + +# SampleName = Venlafaxine +# InChI = InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 +# InChIKey = PNVNVHUZROJLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04489600001988947 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.2115 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000110001101000100100010000000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +58.0652 100 +79.0543 1.251878 +81.07 1.037029 +91.0544 1.110291 +93.07 0.852508 +107.0856 1.456026 +121.0649 34.129389 +132.057 1.148534 +135.0805 2.042847 +147.0806 18.972862 +152.1433 0.900459 +159.0805 4.371566 +161.0965 0.426696 +173.0961 5.680335 +177.115 0.4812 +178.1228 1.025377 +183.1168 0.677086 +215.1432 20.048562 +260.2007 5.871453 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +92.0494 3.691692 +108.0444 5.962413 +123.0793 0.415969 +124.0869 18.569516 +149.0233 3.065557 +156.0113 15.899556 +186.0331 40.354292 +204.0437 16.369062 +213.1134 3.278243 +279.091 100 + +# SampleName = 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) +# InChI = InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +# InChIKey = PORQOHRXAJJKGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03347599999869999 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.0481 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000000011001000000000000000000000000000000100000001100001010001100010101001100100011011101111101110100111000010011000010001101001111010110011000000000000000000000000000 +57.0699 4.632335 +71.0855 6.680605 +169.923 100 +282.0482 34.284745 + +# SampleName = Pantoprazole +# InChI = InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) +# InChIKey = IQPSEEYGBUAQFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.009400000010373333 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.0824 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000010001000000011100110100001101010101010000101001011110011001111001110000001110111100001010011010111110111111011101111111000000000000000000000000000 +136.0389 0.154012 +138.0548 1.388467 +139.0084 0.143434 +153.0783 0.391472 +167.0035 0.233834 +168.0653 1.094605 +170.0809 0.328344 +172.9848 0.175251 +182.0268 0.378817 +200.0376 100 +366.0708 0.297374 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +116.0718 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +97.9941 24.902192 +156.0125 100 +254.0062 58.529652 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +77.0384 0.491835 +79.0543 1.445474 +106.0653 1.955292 +134.0715 100 + +# SampleName = Prometon +# InChI = InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = ISEUFVQQFVOBCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.036227999970606106 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.1662 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000001000110000000100010100001011110001100010100010001110000111100001110110111000000000000000000000000000 +226.1664 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0146 21.015581 +65.9988 18.773232 +73.9802 23.534249 +74.9643 100 +117.0459 39.129815 + +# SampleName = Iopamidol +# InChI = InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) +# InChIKey = XQZXYNRDCRIARQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015335999933085986 +# MSLevel = MS2 +# IonizedPrecursorMass = 777.8614 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000011000000000000000001000001000100001011110010000000000010111100001010000001000010111001110101010001011011111111111000000000000000000000000000 +74.06 6.738224 +91.0419 3.202876 +102.0336 3.83432 +103.0417 6.823809 +113.013 3.957075 +130.0285 4.42538 +134.0233 3.54682 +141.9924 14.086094 +144.0074 10.667765 +159.0183 5.711899 +159.0314 15.382021 +176.0212 4.071111 +185.035 7.273069 +186.0183 8.395304 +187.0503 5.223173 +201.0289 4.550659 +204.9145 7.124157 +229.9456 4.536204 +241.946 6.37776 +257.9409 25.590659 +259.0711 15.351504 +260.0785 5.225927 +269.9407 40.863921 +285.9356 100 +293.9288 18.7088 +295.9196 24.127463 +313.9305 49.627949 +325.9689 5.959245 +331.9413 51.078524 +339.8106 4.158301 +341.8271 7.963022 +368.9715 5.905554 +397.8159 5.722684 +422.8104 16.544179 +438.8433 17.695095 +441.8051 4.69154 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +92.0494 3.76012 +93.0447 0.167398 +95.0603 3.225161 +108.0443 10.400243 +156.0114 100 +157.0065 8.629306 +184.0869 57.049724 +186.1023 0.651792 +232.0538 6.023431 +250.0644 1.949789 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0444 1.425394 +89.0386 3.227916 +90.0464 0.438104 +98.9996 1.107667 +100.0758 0.459135 +125.0153 100 + +# SampleName = Alachlor +# InChI = InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +# InChIKey = XCSGPAVHZFQHGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.032559999965542374 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.1255 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000000000000110010011000000100100010111101101000010001011001111001001001000111001111111111111000000000000000000000000000 +90.0105 10.789673 +134.0964 2.457191 +145.1011 3.233832 +146.0964 4.006587 +147.1042 3.072385 +148.1121 3.260171 +160.1126 1.851413 +161.1197 4.921587 +162.1278 100 +163.1117 21.603606 +172.1121 2.969278 +173.0834 1.021559 +174.0908 1.356282 +184.112 1.642852 +206.0735 4.324253 +208.0887 5.053177 +210.0682 1.929188 +220.0886 9.7401 +224.0831 5.057098 +238.0993 39.819104 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0543 0.985244 +69.0699 11.01674 +70.04 2.056478 +158.9764 100 +172.9556 9.559843 +186.9715 2.581684 +190.9662 3.950385 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +67.0541 1.381691 +69.0699 21.7014 +70.04 3.073308 +158.9763 100 +172.9555 5.088245 +172.9926 0.589208 +186.9712 10.671412 +190.9661 4.743433 +204.9816 2.18523 +256.0048 0.50229 +259.0286 3.406856 +342.0764 2.749105 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +53.0385 1.313492 +61.0104 1.858869 +63.0061 0.663083 +64.9852 1.815286 +65.0385 0.521165 +77.0385 27.138078 +79.0008 3.757668 +79.0542 5.316967 +80.9967 1.160837 +91.0541 12.668301 +95.0491 2.617708 +99.007 1.000273 +103.0542 4.941564 +105.0446 6.939971 +105.0698 11.434608 +109.0446 13.927475 +115.0541 4.497628 +123.0057 1.561679 +125.0214 4.377055 +128.0617 1.204106 +129.0698 0.88754 +139.0544 1.78996 +141.0166 6.838961 +141.0698 2.147629 +143.0123 0.568508 +143.0322 0.627475 +149.0213 1.321829 +149.0417 0.671221 +151.0373 4.538692 +151.0536 1.788242 +152.0618 12.712362 +153.0697 6.948733 +155.06 1.251728 +157.028 5.761471 +159.0604 1.506779 +164.0618 4.597283 +165.0698 100 +166.0775 2.41679 +170.0524 3.432791 +171.0434 1.99621 +178.0774 4.82726 +179.0599 0.752491 +179.0857 1.885577 +181.0759 0.882572 +183.0602 13.796041 +184.068 2.705593 +185.0759 12.599708 +199.0377 2.339995 +203.0661 0.673121 +217.0272 1.17696 +217.0475 2.947252 +219.0431 17.929204 +227.0688 0.999071 +235.038 3.765333 +237.0541 2.416607 + +# SampleName = Ibuprofen +# InChI = InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 +# InChIKey = HEFNNWSXXWATRW-JTQLQIEISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003816000003098452 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1234 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100100000001001000000000000101001000011000110101101111000000000000000000000000000 +159.118 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +250.0198 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014436000014939054 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.134 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +111.9988 1.002053 +116.0466 4.085673 +142.0623 100 +170.0646 48.008356 +213.1071 0.882449 +253.1308 1.229616 +279.1466 0.683296 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +397.9772 17.844419 +415.9438 15.295201 +462.9443 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +214.043 4.481301 +250.0197 100 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 31.814613 +106.0652 16.782892 +117.0699 4.626451 +119.0855 35.728705 +134.0968 2.059486 +145.0648 2.955322 +162.0914 100 +174.0915 7.671124 +176.1074 0.503203 +219.1129 22.524437 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +63.0229 0.302351 +65.0386 0.297395 +72.0444 0.678202 +89.0386 11.916756 +90.0464 3.255137 +98.9996 6.329419 +100.0758 0.123651 +125.0153 100 +258.0726 0.123205 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +186.0678 100 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +314.1067 100 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +57.0334 1.361116 +58.0651 44.24643 +72.0444 2.990584 +72.0808 31.787011 +74.0964 14.442068 +86.06 1.678067 +100.0757 11.149263 +100.112 8.987744 +101.0834 8.405131 +114.0913 31.363885 +128.1069 11.864568 +129.1148 70.07726 +143.0854 4.464889 +144.057 0.780138 +153.0699 1.625161 +171.0805 100 +199.0753 9.382449 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +83.0491 100 +116.0705 13.825119 +116.1074 29.701819 +158.1173 39.828745 + +# SampleName = Dimethenamide ESA +# InChI = InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) +# InChIKey = YMYKMSAZEZQEER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.011292000010598713 +# MSLevel = MS2 +# IonizedPrecursorMass = 320.0632 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000001001000100101100000101000100000001010110110011011100001010101111100101000010101010101101111111001010111001111111111011000000000000000000000000000 +320.063 100 + +# SampleName = 2,4-D +# InChI = InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) +# InChIKey = OVSKIKFHRZPJSS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02341199999023047 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.9621 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +89.0032 4.404114 +124.9799 27.223981 +160.9567 100 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +65.0389 0.200824 +92.0165 1.083967 +92.0495 2.187313 +93.0574 11.59459 +94.0652 17.134151 +106.0652 0.164283 +108.0808 0.750669 +120.0807 0.206327 +122.0839 1.340784 +135.0918 0.146595 +137.1075 100 +156.0114 4.273812 + +# SampleName = Kresoxim-methyl +# InChI = InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ +# InChIKey = ZOTBXTZVPHCKPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1387 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000000000000000000000000000000000000010000001000000000010001110000001000001100110000010001111100000000001011011110011011111101111111000000000000000000000000000 +116.0493 83.891871 +131.0729 100 +194.0962 23.92077 +222.0906 15.628422 + +# SampleName = Trinexapac +# InChI = InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- +# InChIKey = DFFWZNDCNBOKDI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.002516000023433662 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0612 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000010000000000000001000000000100000000000011100000001000000000000100000100001001110011000100110010011001010110101000111000000000000000000000000000 +83.0504 18.759082 +95.0139 7.105799 +107.0506 9.96418 +125.061 18.072872 +135.0815 100 +161.0613 16.477473 +179.0714 93.388639 +205.0507 46.714903 +223.0615 70.353974 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +282.0747 0.937279 +328.0791 100 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +55.0178 2.123425 +57.0335 7.454191 +58.0651 100 +72.0444 9.966493 +72.0808 75.617475 +74.0965 13.824425 +86.0601 3.849787 +100.0757 12.505237 +100.1121 29.685386 +101.0835 4.89669 +103.0543 1.188852 +114.0913 6.80949 +115.0542 10.585837 +116.062 3.365623 +117.0699 1.067707 +127.0541 3.400463 +128.0621 90.806831 +129.0698 3.183237 +129.1154 1.216131 +141.0699 3.179728 +142.0778 1.270981 +143.0491 1.403614 +143.0855 22.484513 +144.057 6.854857 +145.0648 3.980749 +151.0543 2.000484 +152.0621 35.369395 +153.0699 26.844238 +155.0604 33.439092 +169.0652 1.399562 +170.0728 1.72632 +171.0805 10.945263 +181.0761 7.376784 + +# SampleName = Fluazifop +# InChI = InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) +# InChIKey = YUVKUEAFAVKILW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018524000040542887 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.0791 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000000000000000010000010000000110010110001000101011100000010010110011110001010101101111111000000000000000000000000000 +91.0542 2.047165 +119.0491 0.74733 +227.0552 0.196592 +238.0479 0.799636 +254.0424 1.048878 +254.0785 5.922106 +255.0499 10.147928 +256.0578 6.8015 +282.0736 79.910878 +328.0789 100 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +334.9807 100 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 20.51081 +58.0288 1.503616 +83.0241 100 +85.0396 0.929696 +110.035 1.265556 +111.019 46.873743 +128.0455 6.332958 +129.0295 3.113258 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +194.9533 100 +216.9819 4.797967 +232.9523 17.935996 +252.9588 47.313227 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9701 16.857476 +79.9573 100 +119.9758 2.739807 +120.96 55.121292 +135.0814 2.757091 +144.0819 4.01532 +146.0973 10.229327 +162.0924 21.173056 +314.1064 54.04416 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +53.0386 2.779623 +56.0494 40.651459 +57.0446 5.698533 +58.0287 30.967113 +69.0083 31.724488 +77.0385 53.145736 +79.0542 8.101403 +83.024 50.019507 +90.0338 19.128003 +92.0257 15.133645 +95.0491 5.965501 +105.0334 5.807996 +105.0447 16.876028 +120.0206 8.763502 +135.044 90.644043 +141.077 15.410608 +146.0234 7.840722 +167.0563 100 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +56.0494 8.870923 +57.0447 1.469625 +58.0287 3.510682 +69.0084 3.835948 +77.0386 5.476565 +79.0542 2.234396 +83.024 9.397835 +90.0338 1.55241 +105.0332 1.159372 +105.0447 1.137164 +135.044 37.538999 +141.077 13.217413 +146.0236 3.246652 +167.0564 100 +184.006 0.852074 +199.0058 9.357624 +209.9852 2.567204 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +186.0679 100 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +69.0083 2.114409 +69.9869 0.288915 +73.0103 0.146292 +78.9848 2.776622 +83.0239 8.714959 +85.0107 0.664065 +85.0397 0.736432 +86.9898 0.374096 +97.982 1.432329 +100.0505 1.63457 +113.0056 0.382663 +125.977 22.891121 +126.9845 0.471962 +141.0005 11.816021 +141.0771 29.420897 +143.9875 0.87565 +151.9799 0.29687 +167.0563 100 +171.952 0.343304 +174.9517 7.298677 +189.9627 2.920363 +204.9623 48.921487 +215.9417 2.653523 +222.9728 0.455915 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +56.013 0.248885 +72.0444 100 +77.0386 0.433234 +91.0541 2.849912 +92.0494 0.673762 +93.0699 0.502719 +94.0647 0.184199 +106.0654 0.302805 +107.0855 1.86887 +117.0697 1.144962 +119.0729 1.361797 +120.0443 1.069976 +134.0963 10.86111 +147.0916 1.28871 +162.0911 0.297922 +165.102 1.165945 + +# SampleName = Fluazinam +# InChI = InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) +# InChIKey = UZCGKGPEKUCDTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003288000016254955 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.9441 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010001000000000000010000001010000110000010110000001000000100110001100110000100000010110110000100111110010101110101100001011011111000000000000000000000000000 +334.9817 100 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +54.0339 1.559523 +55.029 2.403811 +56.0494 41.858904 +57.0699 1.756593 +58.065 6.739134 +68.0242 26.189769 +70.0399 2.14749 +74.0058 31.970349 +81.0447 15.230159 +83.0603 79.341464 +85.0507 3.113647 +87.0262 8.27021 +91.0324 85.39195 +108.0555 86.4569 +114.037 10.822067 +116.0276 30.418343 +125.0821 27.973006 +150.0773 20.839131 +152.0931 1.077742 +156.0341 3.311576 +156.0589 36.85819 +158.049 3.276374 +168.0333 2.900274 +170.0494 7.599859 +171.0697 2.321322 +198.0804 100 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0134 12.916325 +58.0287 2.150592 +71.024 0.312223 +83.024 100 +85.0397 0.874969 +110.0349 2.069685 +111.0189 77.138171 +113.022 0.16108 +128.0455 36.348158 +129.0295 4.767158 + +# SampleName = Irgarol-descyclopropyl +# InChI = InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) +# InChIKey = MWWBDLRPMWTLRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000101000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +57.07 0.246217 +68.0243 2.527946 +74.006 0.768573 +85.0509 5.960747 +91.0325 0.91341 +110.0462 2.480813 +116.0277 4.152644 +128.0566 0.46343 +143.0262 0.347108 +158.0497 100 +214.1112 1.131868 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +79.0008 0.474349 +91.0543 1.540763 +105.0699 3.302982 +109.0451 0.26167 +141.0166 0.463425 +149.0419 0.377554 +151.0375 1.218188 +165.0699 6.89673 +166.0778 1.915226 +169.0479 41.308578 +171.0441 0.431725 +183.0638 0.468322 +185.0763 0.729185 +199.0367 0.293167 +219.0442 0.769423 +220.0701 1.229395 +227.069 0.390592 +247.0747 25.186399 +316.1073 100 + +# SampleName = Atrazine-desethyl-2-hydroxy +# InChI = InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) +# InChIKey = GCKLGRUZDXSATG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01602799997613147 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.0891 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000000000000110000000100010100001011110001100010100010100110000111100001110110111000000000000000000000000000 +83.0367 16.30425 +83.0615 100 +125.0835 73.937088 +126.0416 18.140121 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012755999989622069 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0496 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +132.033 9.878193 +133.0408 4.974743 +145.0659 0.109357 +147.0815 0.999423 +175.088 76.539053 +195.995 0.307316 +197.0029 100 +239.0495 2.047074 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +185.1032 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +117.0349 100 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +126.905 72.091736 +369.8231 100 + +# SampleName = Napropamid +# InChI = InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 +# InChIKey = WXZVAROIGSFCFJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.1645 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000010010000110001001010111011000010011100000000001001011100111011111111111111000000000000000000000000000 +57.0334 2.571855 +58.0651 76.670913 +72.0444 8.219445 +72.0808 46.426317 +74.0964 16.237063 +86.0601 3.304461 +100.0757 16.861282 +100.1121 17.568638 +101.0835 15.0003 +114.0914 13.39954 +115.0545 0.595715 +128.0621 7.310493 +128.107 9.531061 +129.0698 2.158824 +129.1148 28.753009 +143.0855 28.019756 +144.057 3.068686 +145.0649 1.032576 +152.0616 0.633998 +153.0699 12.299591 +155.0605 3.285365 +171.0805 100 +181.0759 2.852654 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +117.0349 20.647675 +186.0677 100 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +353.0918 100 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +116.0143 2.813041 +126.905 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0444 3.092827 +89.0386 0.36478 +98.9998 0.13473 +100.0757 1.966019 +125.0153 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +81.0338 0.286527 +88.0215 2.307007 +95.0491 0.569852 +97.0759 0.341047 +98.0838 2.362192 +102.0372 1.293156 +110.0964 0.822977 +114.0786 0.405665 +117.048 1.328289 +118.032 0.241466 +124.0757 56.237386 +125.0054 0.754494 +130.0558 3.229357 +138.0912 5.045991 +140.1069 0.679479 +144.0767 13.589375 +145.0427 0.41709 +147.0222 0.802548 +153.0368 0.392666 +160.0538 0.701261 +164.0943 0.813621 +165.1019 1.136829 +170.0633 3.961093 +176.0488 75.386977 +178.1099 0.314841 +181.0795 0.428606 +188.0487 1.991867 +191.1177 1.511512 +193.0555 0.682914 +195.071 0.486158 +196.0426 0.61451 +210.0872 0.704124 +215.1211 14.651436 +223.0902 0.361268 +224.0977 30.336463 +239.0487 0.238421 +241.1003 6.082314 +254.1313 0.289142 +270.0908 100 +284.1062 0.507199 + +# SampleName = N,N-Dimethyl-N'-phenylsulfamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 +# InChIKey = QCDQDISRALTLNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000001000000000000000000000100101100000101000110010001000010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +64.0307 0.215388 +65.0386 80.404016 +66.0464 0.467241 +77.0386 0.994314 +79.0542 0.28081 +92.0495 100 +93.0573 35.167519 +94.0651 3.230877 +107.0604 0.501783 +108.0809 0.463583 +120.0807 1.283024 +121.076 0.945835 +121.0887 0.336585 +122.0839 1.247883 +135.0916 0.533262 +136.0996 0.260784 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +69.0698 0.185862 +101.0344 0.460861 +112.0143 0.106681 +125.0709 0.164664 +141.0657 0.475657 +156.0895 0.266758 +157.1083 3.854374 +169.0724 0.237374 +185.103 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +127.0185 4.804854 +159.9717 1.460243 +161.9873 34.506414 +187.9666 4.442121 +195.9919 0.123497 +204.9932 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +84.984 0.126551 +90.034 0.121974 +98.9995 0.146155 +123.9952 0.283838 +125.0028 0.78411 +126.0107 0.404311 +127.0185 100 +132.9608 1.963958 +159.9717 11.315838 +161.9872 7.029741 +172.9669 1.424321 +187.9667 0.355817 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0145 5.441667 +65.9985 2.128084 +73.9803 10.847227 +74.9643 17.256868 +117.046 9.93836 +150.0116 14.09044 +184.0524 1.884418 +220.0283 100 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +53.0385 1.163574 +61.0104 0.961652 +64.9854 1.129933 +77.0386 22.079919 +79.001 5.909799 +79.0542 2.013936 +80.9969 1.793787 +91.0542 4.108515 +95.0492 2.305115 +99.0075 1.414524 +103.0542 2.527206 +105.0446 4.386579 +105.0699 8.749331 +109.0449 3.53386 +115.0541 1.567145 +125.0218 2.964848 +128.062 0.916383 +141.0166 6.362508 +141.07 3.617775 +143.0327 0.546301 +149.0219 0.666968 +151.0374 6.382119 +152.0621 6.181582 +153.0699 6.727837 +155.0601 0.5498 +155.0858 0.685534 +157.028 5.948055 +159.0601 0.701553 +164.0625 0.935762 +165.07 100 +166.0777 9.5282 +167.0321 1.685153 +169.0478 13.557188 +170.0523 0.77205 +171.0436 6.142434 +175.0205 0.555115 +178.0777 2.916609 +179.0853 2.95937 +181.0758 0.941044 +183.0604 6.887901 +184.0685 0.726848 +185.0761 19.771458 +193.0756 0.607771 +199.0381 2.59143 +217.0479 2.953858 +219.0436 16.574289 +227.0685 3.513245 +232.0512 1.492551 +235.0392 1.691673 +237.054 2.761396 +245.0788 1.855422 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9702 13.141913 +79.9573 100 +119.9766 2.362854 +120.9601 17.341759 +135.082 1.779543 +144.0819 8.665379 +146.0972 3.635459 +162.0923 8.39526 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +57.0699 2.168427 +67.0543 0.545101 +68.0493 0.152049 +69.0085 0.286937 +69.0699 2.636734 +70.0288 0.12942 +82.0653 0.402731 +84.0808 0.927176 +96.0442 0.162409 +97.0761 0.242142 +99.0917 0.112164 +101.0346 2.226857 +110.0601 1.190932 +111.068 1.300357 +112.0142 1.067269 +114.0422 0.141269 +125.071 1.084243 +127.0867 0.170952 +140.0814 0.137995 +141.066 2.626902 +141.0902 0.133463 +142.0735 0.116974 +143.0817 0.16463 +156.0894 2.392833 +157.1085 27.230692 +168.0768 0.138243 +169.0721 2.007252 +185.1033 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +91.0541 0.29535 +94.065 8.272258 +121.0886 0.372969 +136.112 100 +147.0914 0.421527 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +369.823 100 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.979 0.748103 +79.0543 0.538828 +91.0543 0.189813 +103.0542 0.269127 +105.07 13.030385 +106.0774 0.267669 +107.0857 0.768591 +117.0568 0.299897 +119.0732 0.449257 +132.0811 0.752095 +133.0758 0.694891 +134.0966 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +77.0385 3.767882 +78.0463 0.455568 +79.0541 2.269397 +91.0541 34.063402 +93.0572 2.095258 +93.0699 1.148458 +94.065 88.502989 +103.0541 2.938056 +104.0618 4.818598 +105.0446 0.692511 +115.0539 0.716183 +117.0696 3.904547 +119.0853 1.851935 +120.0805 4.062854 +121.0884 10.102259 +136.1119 100 +147.0914 5.583613 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +144.0826 0.458054 +158.0979 4.429609 +160.1131 2.068006 +172.1133 3.294116 +174.1291 24.330264 +175.101 0.408776 +190.1246 0.386114 +204.1395 0.46589 +206.1555 100 + +# SampleName = Orbencarb +# InChI = InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 +# InChIKey = LLLFASISUZUJEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000030415424 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0714 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000111100000000000100100110010101011000010000010000010001000001000111001111010111111000000000000000000000000000 +72.0444 19.322209 +89.0388 0.314795 +100.0757 100 +125.0152 51.395202 +198.1043 7.730203 +222.0946 1.857039 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +134.0975 10.904877 +144.0821 21.895302 +156.0819 8.164169 +158.0978 100 +160.1133 55.239483 +170.0976 9.553684 +172.1135 40.156096 +174.1292 85.553474 +175.1006 5.960919 +190.1239 3.313482 +204.1397 5.287386 +206.1553 80.792462 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03790799999592309 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0818 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +77.0387 0.456936 +85.0397 1.56261 +104.0495 7.076364 +119.0605 13.93848 +142.0651 0.137425 +147.0555 0.135354 +160.0871 100 +188.0818 6.571432 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +65.0385 1.241989 +77.0385 14.486468 +78.0463 1.988429 +79.0541 5.942534 +91.0541 88.230766 +93.0572 3.344938 +93.0697 3.465304 +94.065 100 +95.049 1.59241 +103.054 7.571682 +104.0619 18.173684 +105.0445 4.016536 +115.0541 3.955768 +117.0697 9.943908 +119.0854 2.622089 +120.0805 9.335382 +121.0884 12.846473 +136.1119 53.672133 +147.0914 4.560363 + +# SampleName = Dimethenamid OXA +# InChI = InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) +# InChIKey = HOYCASTVMCEOTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04697599996461577 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.0806 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000001000000001010110100011011000000000000111100101000011001000000101111111001010111001111111111011000000000000000000000000000 +124.0228 0.613179 +166.0695 16.912448 +198.0958 100 +270.0803 11.49568 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +151.0761 0.918325 +176.0356 0.850071 +179.0718 2.350131 +180.0296 1.198408 +190.051 0.638472 +192.0667 4.252901 +193.0255 15.178545 +194.0458 23.456911 +207.0413 2.98508 +208.0606 0.993641 +209.0211 1.647401 +209.0692 2.742734 +210.0278 3.496845 +221.0575 2.112428 +222.0645 6.238904 +239.0673 100 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +117.0348 2.257297 +186.0678 100 + +# SampleName = Dinoseb +# InChI = InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 +# InChIKey = OWZPCEFYPSAJFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045483999997486535 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0673 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001001000110000000010000000010100110000001000000000111100010010101100100101100110111010111010011111111111000000000000000000000000000 +136.0406 3.487657 +151.0764 5.603117 +176.0355 8.866206 +178.0508 8.194317 +179.0714 7.301228 +180.0302 6.662097 +192.0666 28.380539 +193.0252 100 +194.0458 62.374164 +207.041 14.385974 +209.0199 9.039676 +209.0688 2.201316 +210.0277 2.645775 +221.0561 3.434349 +222.0643 7.631828 +239.0675 28.801219 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03924399999277739 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0641 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +92.0494 16.409703 +107.0603 100 +120.0443 55.466104 +135.0551 54.416478 +199.0169 21.300867 + +# SampleName = N4-Acetylsulfadimethoxine +# InChI = InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) +# InChIKey = DQWIIKBKAIPUPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016611999967608426 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0914 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100011011000000110011100110001000100010110001011110111100110101110111111110111100001111111111000000000000000000000000000 +65.0386 10.391187 +92.0496 1.604388 +93.0334 5.686312 +93.057 1.804328 +108.0444 43.368518 +116.0491 1.336549 +124.023 0.7369 +125.0584 6.221051 +126.0662 6.367359 +127.05 4.092924 +133.0527 0.975777 +134.0601 100 +136.0752 2.353527 +140.0457 3.458588 +148.0757 3.512007 +150.055 3.70697 +154.0612 51.720046 +155.069 65.88371 +156.0114 6.7657 +156.0768 79.536258 +157.0485 4.234383 +159.055 1.883526 +162.0663 11.759325 +164.0706 6.766597 +170.0558 2.541612 +173.0587 2.15254 +198.0219 31.455175 +215.0688 7.032963 +218.0229 16.181879 +230.0805 2.540993 +245.1038 5.319602 +257.1046 2.367901 +272.091 2.987499 +287.1138 28.871913 +321.0655 4.632276 +353.0916 24.476207 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +186.0678 100 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 66.075155 +66.0338 0.881797 +67.0416 8.039078 +68.0495 3.698475 +78.0338 2.656649 +79.0178 0.56569 +80.0495 13.304222 +92.0495 100 +93.0447 3.857634 +93.0573 10.346161 +94.0525 13.042827 +95.0604 47.122645 +96.0444 4.958043 +108.0444 89.788309 +110.06 9.973446 +156.012 0.457964 +157.076 1.308711 +167.0603 11.657361 +168.0682 4.816226 +183.079 4.67745 +184.0868 13.581615 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +65.0386 31.637979 +67.0417 2.882944 +68.0495 8.087778 +78.0338 1.648124 +79.0178 1.131906 +80.0495 3.12187 +92.0495 89.839939 +93.0447 4.856609 +93.0573 7.822784 +94.0525 11.852698 +95.0604 43.697947 +96.0444 2.683442 +108.0444 100 +110.06 7.908134 +120.0554 0.549345 +156.0113 5.368354 +157.0071 0.888538 +157.0761 1.093189 +167.0602 6.018642 +168.0679 1.033494 +183.0791 1.310079 +184.0869 29.703474 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +59.0491 2.411993 +77.0386 1.330358 +91.0542 2.047055 +93.0698 5.821619 +103.054 2.798976 +120.0568 1.609719 +121.0647 80.28763 +138.9944 100 +161.0955 4.531311 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04619599997113255 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0099 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +291.0328 100 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +83.0491 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04252799999449053 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0063 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +63.9625 16.539252 +92.0503 16.058639 +97.9942 72.168281 +156.0126 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +77.0387 0.780187 +79.0542 2.41974 +106.0651 2.861836 +134.0713 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +77.0386 0.139187 +79.0543 0.144607 +134.0713 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0487 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +151.9907 100 + +# SampleName = Monuron +# InChI = InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +# InChIKey = BMLIZLVNXIYGCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.014652000004389265 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0487 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010100001000010000000000111000000101000111100101010111111000000000000000000000000000 +197.0483 100 + +# SampleName = Asulam +# InChI = InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = VGPYEHKOIGNJKV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04820000000904656 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0289 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000011000000000000000001000100111100100100000100001001001000110001100000001000100010100001010011101000110101100110101010101100001111111111000000000000000000000000000 +197.002 100 + +# SampleName = Desmedipham +# InChI = InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) +# InChIKey = WZJZMXBKUWKXTQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1183 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000000001000000000001000000100000000100110111001010001011100010101001110111110001011011111111111000000000000000000000000000 +93.0334 2.31721 +108.0443 14.668999 +110.0601 1.542294 +136.0392 100 +154.0498 43.305276 +164.0703 2.202557 +182.0815 4.106442 + +# SampleName = Carbetamide +# InChI = InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) +# InChIKey = AMRQXHFXNZFDCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000004594156 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1088 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000001000001000000000001010010000100000101010101001010001001000010101001100101010011011011111111111000000000000000000000000000 +72.0456 8.168504 +116.0718 100 + +# SampleName = Fluroxypyr +# InChI = InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) +# InChIKey = MEFQWPUMEMWTJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.049600000011196244 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.9588 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000001000000010001001000010000110000110010110110001000111001100011111011100111010101101111111011111000000000000000000000000000 +172.9928 0.699515 +188.9623 1.527765 +194.9534 100 +216.9814 3.385331 +232.9516 1.805037 +252.9586 2.689323 + +# SampleName = Nicosulfuron +# InChI = InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +# InChIKey = RTCOGUMHFFWOJV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.029295999979694898 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1081 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000011000100000100010001000100111100110101000110011111000110110011110110001000100010110001011110111100110101110111111110111100101111111111000000000000000000000000000 +78.0338 100 +83.0239 97.370992 +93.0082 9.962827 +106.0286 62.134372 +139.0501 44.565642 +157.0608 24.040622 +182.0569 18.010805 + +# SampleName = Metsulfuron-methyl +# InChI = InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) +# InChIKey = RSMUVYRMZCOLBH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01979999996137849 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.0816 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000011000110000000000001010100111100100100000101011011000000110001100110001000100010100001011111101100110100110111111110111100101111111111000000000000000000000000000 +56.0494 1.637905 +69.0083 0.593272 +83.0239 1.398347 +120.0203 0.372828 +135.044 11.347939 +141.077 11.148504 +146.0228 0.31507 +167.0563 100 +184.006 1.57075 +199.0057 18.234413 +209.9854 2.859118 + +# SampleName = Thifensulfuron-methyl +# InChI = InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) +# InChIKey = AHTPATJNIAFOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0011359999803062237 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.038 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000011001110000000000001010100111100100100000101011011010000110001101110001000100010100001011111101100110100110111111010111100101111111111000000000000000000000000000 +68.9793 0.489504 +69.0083 9.630538 +69.9872 10.052405 +70.995 1.019781 +78.9848 6.214411 +82.9949 1.017553 +83.024 14.097916 +85.0107 3.044653 +85.0397 0.865145 +86.9899 1.982412 +95.9901 0.840182 +97.9821 32.629168 +100.0505 1.843502 +107.9906 0.438086 +110.9899 2.175993 +111.0011 1.311752 +114.9847 0.378512 +123.985 1.802636 +125.977 100 +126.9848 0.870934 +141.0005 7.12238 +141.0771 4.848696 +143.9876 4.304204 +151.98 0.493354 +167.0563 8.788958 +171.9518 0.479083 +174.9518 1.878103 +189.9627 0.433659 +204.9623 3.572926 + +# SampleName = Cymoxanil +# InChI = InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ +# InChIKey = XERJKGMBORTKEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03382000005558439 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0826 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000100010000000000010000000000000000010000011110000000011011110100101000100010101001010000101000010000001100100010010001011111110010000000000000000000000000000 +53.0136 0.145396 +58.0287 1.775676 +71.024 0.164966 +83.0241 1.018562 +110.0348 0.503005 +111.0189 15.865656 +128.0453 100 +129.0292 0.254018 + +# SampleName = Acetochlor ESA +# InChI = InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) +# InChIKey = HXAIQOCRALNGKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.032228000009126845 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1068 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000001100000001001000100101100000101000100000001000110110010000100101010101111101011000010101011101101101111001010111001111111111111000000000000000000000000000 +76.9705 1.33073 +79.9572 2.905609 +120.96 6.44072 +162.0926 0.899456 +314.1066 100 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +61.0103 0.924198 +64.9856 0.446744 +77.0385 9.307601 +79.0009 6.567003 +79.0546 0.942553 +80.9967 2.42728 +91.0541 2.917929 +95.0488 0.802029 +99.007 1.640325 +103.054 0.988672 +105.0447 2.662316 +105.0697 7.301539 +109.0449 0.935817 +115.0537 0.707753 +125.0223 1.069708 +128.0617 0.743109 +141.0166 4.713853 +141.0698 4.224992 +151.0373 8.229275 +152.0619 4.657903 +153.0698 4.758856 +155.0851 0.85416 +157.0276 2.997091 +165.0699 100 +166.0776 25.111472 +167.0327 1.07832 +169.0478 51.546254 +171.0435 8.662524 +178.0778 1.422954 +179.0856 3.139678 +181.0763 1.281602 +181.1019 1.2781 +183.0606 3.940643 +185.0761 17.527007 +193.0756 1.789209 +199.0368 1.620007 +217.048 3.025408 +219.0433 10.310681 +220.0696 1.004064 +227.0686 5.517769 +231.0436 1.032441 +232.0515 2.243345 +237.054 2.068183 +245.0786 3.347626 +247.0745 27.958473 +265.0852 1.724548 + +# SampleName = Metribuzin-diketo +# InChI = InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) +# InChIKey = AHBXXEZLRFCZSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1033 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000101000000000001001000011011110001000010010110110000000100010100001011110101100110100010101110000111100101111110111000000000000000000000000000 +57.0698 2.19313 +65.0385 0.168731 +67.0542 1.540566 +68.0494 0.529899 +69.0699 8.735424 +70.0287 0.382211 +70.0651 0.6937 +82.0651 0.370468 +83.0238 0.858058 +84.0807 2.450567 +85.0886 0.519291 +95.0604 0.319724 +96.0445 0.557096 +97.076 1.039563 +99.0917 0.731251 +100.0503 0.633457 +101.0345 37.917538 +110.0599 3.514668 +111.0678 1.764879 +112.0141 2.208199 +115.0615 0.497692 +125.0709 11.203909 +127.0866 0.515207 +141.0658 29.671973 +142.0735 0.479266 +143.0815 0.592064 +156.0892 15.306437 +157.1084 100 +168.0765 0.258215 +169.0719 14.8183 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0144 19.592621 +65.9985 9.562121 +73.9803 25.535626 +74.9643 100 +117.0457 43.344216 +150.0116 40.345574 +220.0286 28.581026 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013555999998970947 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.0283 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +65.0146 9.305351 +65.9985 12.749095 +73.9803 19.570474 +74.9642 100 +117.0457 29.560623 +150.0115 15.029473 + +# SampleName = Ioxynil +# InChI = InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H +# InChIKey = NRXQIUSYPAHGNM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03371599996171426 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.8231 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000001000000000000010000000000000000000000000000000000000000000001000000000000000000010000010000000000001100000010000100011000001010000100011111000000000000000000000000000 +65.0032 0.556769 +116.0144 1.692118 +126.9049 100 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725800000057 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +225.056 1.184904 +269.0456 100 +270.0489 15.729605 +271.0515 2.500148 + +# SampleName = 6-Methylcoumarin +# InChI = InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3 +# InChIKey = FXFYOPQLGGEACP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754960000054 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000110000000001000100000000010000011100001010100101101111000000000000000000000000000 +91.0541 2.154578 +105.07 36.233936 +106.0734 3.165614 +115.0542 17.363683 +116.0592 1.893197 +117.07 24.139621 +118.0733 2.492195 +133.065 4.436216 +161.0599 100 +162.0632 12.130618 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725800000057 +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +153.0706 3.635097 +154.0418 1.43454 +157.0657 1.880223 +169.0658 3.983287 +171.0449 5.431755 +179.0498 4.122563 +180.058 8.467967 +181.0657 12.18663 +182.0374 12.325905 +183.0425 2.033426 +185.0609 11.016713 +195.0453 3.871866 +196.0528 7.075209 +197.0608 24.874652 +198.064 3.509749 +199.0405 2.952646 +201.0553 1.713092 +207.0451 3.036212 +210.0323 14.373259 +211.0359 2.061281 +213.0556 13.649025 +214.059 1.977716 +223.0404 1.448468 +224.0478 16.810585 +225.0557 100 +226.0591 16.43454 +227.0351 13.857939 +228.04 2.284123 +240.0426 14.456825 +241.0506 49.610028 +242.054 7.938719 +269.0456 57.520891 +270.0492 9.275766 +271.0511 1.462396 + +# SampleName = Ajmalicine +# InChI = InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 +# InChIKey = GRTOGORTSDXSFK-XJTZBENFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786279999377 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000011000000001100100010110011101001111110001001001100010101111011011000000011000101111111111111111111111000000000000000000000000000 +353.1859 100 +354.1889 17.921455 +355.1915 2.052117 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +119.0491 1.912597 +153.0183 8.186741 +271.0603 100 +272.0636 12.891487 +273.0658 1.621137 + +# SampleName = Ajmalicine +# InChI = InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 +# InChIKey = GRTOGORTSDXSFK-XJTZBENFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786279999377 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000011000000001100100010110011101001111110001001001100010101111011011000000011000101111111111111111111111000000000000000000000000000 +144.0811 100 +145.0841 7.730762 +156.0808 1.103329 +158.0965 1.444213 +170.0963 3.084284 +178.0862 4.253831 +199.1229 1.272139 +210.1123 7.87439 +222.1124 2.229507 +252.1018 2.056966 +278.1175 1.538878 +284.1279 2.200129 +321.1597 2.926199 +353.1862 15.679298 +354.1893 3.075424 + +# SampleName = Ajmalicine +# InChI = InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 +# InChIKey = GRTOGORTSDXSFK-XJTZBENFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786279999377 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000011000000001100100010110011101001111110001001001100010101111011011000000011000101111111111111111111111000000000000000000000000000 +117.0702 1.08455 +143.0731 1.462694 +144.0812 100 +145.0843 8.115362 +156.0809 2.20378 +158.0964 1.633239 +170.0964 5.873103 +178.0861 4.36813 +182.0963 2.558646 +210.1122 1.531577 +252.1017 1.925397 + +# SampleName = DELTA-DECALACTONE +# InChI = InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 +# InChIKey = GHBSPIPJMLAMEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2758159999751 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000001000101110100001000111001000010000010001001010110101100111000000000000000000000000000 +83.0854 1.137149 +93.0697 1.458632 +95.0858 3.626654 +97.0649 5.890324 +101.0594 1.461289 +107.0859 3.706361 +109.1013 3.549604 +111.117 10.136033 +115.0754 3.214836 +125.1326 2.290239 +129.0911 1.705723 +135.117 50.32414 +136.1204 5.489133 +153.1276 100 +154.1311 10.871991 +171.1382 27.435039 +172.0946 6.352622 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793719999709 +# MSLevel = MS2 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +79.0535 2.942378 +81.0684 2.125051 +82.0272 3.412342 +85.0096 3.698406 +91.0546 6.599918 +93.0703 4.270535 +94.065 2.901512 +95.0852 3.861872 +96.0805 2.24765 +97.0395 60.543523 +98.0964 2.30895 +99.0262 4.740499 +100.0217 6.599918 +101.0421 3.59624 +102.0005 2.451982 +103.0545 3.59624 +105.07 66.407846 +106.0668 5.312628 +107.0858 4.801798 +108.0811 11.033919 +109.0651 3.698406 +110.0962 2.554148 +111.0264 18.512464 +112.0216 11.217818 +113.0421 9.297098 +114.0372 2.574581 +115.0553 8.316306 +118.0653 3.289743 +120.0809 7.498978 +121.065 5.721291 +122.0966 11.29955 +123.0265 100 +124.0294 5.925623 +125.042 17.919902 +126.0013 4.127503 +130.0666 2.962812 +131.0281 2.084185 +132.0807 6.967716 +133.0888 12.076011 +134.0603 4.883531 +136.0761 3.718839 +137.0711 5.251328 +138.001 12.77074 +139.0578 53.759706 +140.0549 5.557826 +141.0539 2.554148 +142.0324 3.534941 +143.0273 6.559052 +148.0761 5.45566 +149.0419 13.383735 +150.0915 5.190029 +151.0868 19.799755 +152.0934 3.861872 +153.1023 10.563956 +154.0686 5.946056 +155.0277 4.740499 +156.0844 9.930527 +163.0866 6.252554 +164.0529 4.331835 +165.1025 7.212914 +166.0684 33.816919 +167.0526 19.370658 +181.0972 2.084185 +182.0634 6.272987 +184.079 21.965672 +185.0748 10.829587 +192.0479 7.049448 +199.0898 20.576216 +200.0922 2.186351 +209.0742 7.294647 +227.0848 25.316714 +228.0875 2.615447 + +# SampleName = Ajmalicine +# InChI = InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 +# InChIKey = GRTOGORTSDXSFK-XJTZBENFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786279999377 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000011000000001100100010110011101001111110001001001100010101111011011000000011000101111111111111111111111000000000000000000000000000 +117.0698 4.4694 +124.0393 1.164501 +130.065 1.826774 +143.073 5.226515 +144.0809 100 +145.084 8.463516 +155.0608 2.2347 +156.0807 3.048396 +157.0878 1.17959 +158.0961 1.511535 +167.072 1.588054 +168.0804 2.334391 +170.0962 6.010573 +178.0859 1.535245 +180.0806 1.197911 +182.0962 3.210057 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +255.0656 100 +256.0688 14.204009 +257.071 1.492595 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793719999709 +# MSLevel = MS2 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +97.0398 13.865991 +98.0967 1.197329 +100.0219 1.358508 +101.0424 1.072991 +105.07 8.731292 +107.0858 1.66705 +108.0809 2.307161 +111.0264 2.242689 +112.022 1.335482 +113.0423 3.002533 +115.057 2.956482 +120.0809 1.146673 +121.0651 2.45913 +122.0966 3.159107 +123.0266 22.726226 +124.0291 1.206539 +125.0421 4.195257 +131.0277 1.588764 +132.081 1.271011 +133.0651 2.537417 +136.0758 1.040755 +138.0011 1.731522 +139.0579 21.593369 +143.0276 4.319595 +148.076 1.842045 +149.0422 5.309694 +150.0916 3.463044 +151.0867 6.921483 +153.1027 2.993323 +154.0689 1.65784 +155.0278 1.782178 +156.0845 4.489984 +163.0866 2.178218 +164.0535 1.501266 +165.1024 2.744647 +166.0687 23.849873 +167.0527 21.505872 +168.0563 2.219664 +181.0974 1.754548 +182.0637 4.941285 +184.0792 21.809809 +185.0756 5.899148 +186.0757 1.482846 +192.0478 5.945199 +193.0975 1.492056 +199.09 26.530048 +200.0931 2.615703 +201.0866 1.266406 +209.0745 13.281142 +210.0586 1.597974 +227.085 100 +228.0879 10.287819 +229.0815 4.222887 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793719999709 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +227.0846 59.520434 +228.0875 5.769754 +229.0813 2.163779 +245.0953 100 +246.0981 10.014762 +247.092 4.133323 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725800000057 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.014 4.915171 +117.0345 26.775117 +118.0377 2.213223 +121.0293 1.612791 +149.0244 18.019968 +150.0276 1.940934 +151.0037 32.423375 +152.0071 1.975843 +159.0451 5.320115 +169.0139 1.347483 +181.0658 3.476925 +183.0453 3.637506 +197.0605 1.80828 +201.0557 5.417859 +224.0479 1.131048 +225.056 12.232074 +226.0593 1.473155 +227.0349 6.765342 +241.0513 1.117084 +269.0455 100 +270.0487 16.162815 +271.0512 2.08057 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793719999709 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +166.0685 1.637564 +167.0525 2.837842 +184.0789 2.641063 +199.0898 2.987877 +209.0741 3.169577 +227.0847 100 +228.0875 9.778642 +229.081 3.794596 +245.0952 4.188908 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +103.0544 11.991208 +105.0337 5.438893 +111.0079 1.634154 +125.0235 1.368555 +129.0337 10.82545 +134.0966 2.614123 +139.0544 1.776766 +147.0443 9.901741 +152.0622 5.555337 +153.0185 88.508589 +154.0217 5.548796 +171.0292 2.445343 +181.0647 4.266593 +186.0675 1.202392 +187.0749 1.833026 +209.0596 5.399642 +213.0544 2.83262 +237.0543 1.894519 +255.0652 100 +256.0684 13.841242 +257.0707 1.57266 + +# SampleName = Demissidine +# InChI = InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3 +# InChIKey = JALVTHFTYRPDMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2710599999368 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000010100001100001010110011001001100110100110001111001000011101010101111011011110110111000000000000000000000000000 +400.3576 100 +401.3607 23.41919 +402.364 3.212972 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +183.0921 100 +184.0951 10.039845 + +# SampleName = Ajmalicine +# InChI = InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 +# InChIKey = GRTOGORTSDXSFK-XJTZBENFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786279999377 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000011000000001100100010110011101001111110001001001100010101111011011000000011000101111111111111111111111000000000000000000000000000 +144.083 19.431494 +145.0862 1.55686 +210.1121 4.044303 +222.1116 1.176016 +321.1587 2.097768 +353.1861 100 +354.1892 18.634482 +355.1919 2.41937 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2726280000097 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +166.087 1.052431 +200.0755 3.455272 +209.093 1.312369 +243.0813 100 +244.0841 12.762315 +245.0773 4.90078 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2726280000097 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +122.0972 7.748486 +156.0857 10.081938 +165.1036 4.934093 +166.0875 30.334877 +167.0907 3.045957 +197.0929 5.753473 +199.0913 3.918774 +200.0753 60.545066 +201.0785 5.700036 +202.0713 2.422515 +209.0938 8.888493 +243.0815 100 +244.0846 12.557891 +245.0773 4.916281 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793719999709 +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +91.0544 18.016891 +93.0703 8.070066 +94.0652 8.507976 +97.0397 81.983109 +99.0267 9.602753 +100.0216 11.197998 +103.0543 11.354395 +105.0701 78.104473 +106.0667 11.57335 +108.0809 14.419769 +111.0265 33.062246 +112.0218 17.923053 +113.0424 9.540194 +115.0548 7.88239 +118.0653 7.819831 +120.0807 9.602753 +122.0965 8.163904 +123.0264 100 +124.03 7.694714 +125.0295 16.640601 +132.0808 10.66625 +133.0888 10.572412 +134.0188 7.976228 +138.0008 18.235846 +139.0576 19.330622 +151.0867 7.976228 + +# SampleName = GAMMA-DODECALACTONE +# InChI = InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3 +# InChIKey = WGPCZPLRVAWXPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759439999857 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000000000001000000000001000101110100001000111001000010000010001001010110101100011000000000000000000000000000 +79.0537 13.76947 +81.0694 21.806854 +83.0849 80.436137 +91.0541 8.971963 +93.0699 53.831776 +95.0856 70.404984 +96.0896 7.725857 +97.1011 97.88162 +98.105 10.155763 +101.0597 7.165109 +105.0705 12.274143 +107.0858 100 +108.0896 7.476636 +109.1011 22.11838 +111.0805 37.819315 +115.0755 7.975078 +119.0606 8.971963 +121.1015 82.679128 +122.1052 6.292835 +123.1167 7.788162 +125.0961 34.70405 +135.1173 7.476636 +139.1117 17.071651 +163.1482 11.775701 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +134.0964 3.803488 +147.044 1.079918 +153.0182 8.720679 +255.0652 100 +256.0685 12.009235 +257.0707 1.361472 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725800000057 +# MSLevel = MS2 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +105.035 18.070273 +115.0555 7.919688 +139.0551 9.481316 +143.0501 8.031233 +152.0628 7.808143 +153.0708 15.114334 +154.0424 17.512549 +155.0497 5.68879 +157.0658 24.037925 +167.0504 10.819855 +168.0572 12.771891 +169.0657 11.321807 +171.0451 56.999442 +172.051 7.138873 +173.0599 8.19855 +175.0399 7.083101 +179.0502 16.062465 +180.058 32.12493 +181.0656 23.535973 +182.0374 87.395427 +183.042 13.943112 +184.0522 7.863915 +185.0608 98.047964 +186.0644 12.325711 +195.0452 62.465142 +196.0527 51.979922 +197.0605 61.7401 +198.0638 9.369771 +199.0399 20.747351 +207.0446 6.079197 +210.0326 25.989961 +212.0477 14.947016 +213.0557 48.96821 +214.0594 6.469604 +223.0403 10.150586 +224.0481 62.242052 +225.0557 93.809258 +226.0589 10.875627 +227.0348 24.930284 +228.04 5.633017 +240.043 100 +241.0503 68.321249 +242.0531 9.648634 +269.0462 14.723926 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2729959999833 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +196.0644 100 +197.0677 15.417525 +198.0705 1.241219 +211.0879 19.743305 +212.091 3.353932 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +137.0597 1.617696 +151.0752 1.51496 +153.0182 53.391866 +154.0216 3.285969 +171.0287 2.463292 +177.0545 84.954717 +178.0579 7.279236 +179.0338 9.871343 +201.0544 1.439093 +219.0652 1.233622 +261.0756 1.02815 +285.0757 3.263051 +303.0864 100 +304.0898 13.786372 +305.092 2.109248 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +271.0595 100 +272.0627 15.164149 +273.0653 2.029578 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +123.0438 15.402398 +124.0473 1.106435 +139.0387 40.746764 +140.0421 2.216058 +147.0437 1.14948 +151.0388 1.616606 +165.0543 14.955998 +166.0577 1.336012 +169.0492 1.522543 +207.0645 1.589503 +249.0754 1.442829 +273.0754 3.000446 +291.0859 100 +292.0892 15.391238 +293.0912 2.160258 + +# SampleName = GAMMA-DODECALACTONE +# InChI = InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3 +# InChIKey = WGPCZPLRVAWXPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759439999857 +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000000000001000000000001000101110100001000111001000010000010001001010110101100011000000000000000000000000000 +69.0706 2.558999 +79.0537 2.260449 +81.0692 6.482798 +83.0852 37.304521 +84.0887 4.208132 +85.1006 4.520898 +93.07 21.367643 +94.0736 2.132499 +95.0854 26.286608 +96.0889 2.544782 +97.101 91.299403 +98.1047 7.520614 +99.0801 4.591982 +101.0594 6.937731 +107.0856 65.240262 +108.0885 4.776798 +109.1012 17.301678 +111.0805 34.901905 +112.0837 2.587432 +113.0966 2.630082 +115.0756 9.468297 +121.1013 73.286892 +122.1045 7.463748 +123.1165 14.500995 +125.0962 45.791868 +126.0997 3.511515 +127.1122 2.544782 +129.0911 3.156099 +135.1166 18.112027 +136.1197 1.478533 +137.1327 6.809781 +139.1117 28.774524 +140.1154 3.170316 +141.1275 1.49275 +143.1071 2.089849 +157.1589 3.625249 +163.1481 100 +164.1516 12.894512 +181.1588 18.154677 +182.1621 2.288883 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746719999941 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +77.0373 17.386723 +95.0491 20.864067 +105.0347 77.239199 +123.0446 100 +133.0291 20.28451 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +255.0653 100 +256.0685 14.129208 +257.0708 1.488761 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2771999999759 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +89.0039 5.524006 +101.0399 26.794011 +107.0136 20.030976 +115.0553 20.289107 +117.0347 5.730511 +119.0502 85.183273 +120.0533 9.447599 +139.0556 7.589055 +143.05 100 +144.054 8.931337 +145.0293 73.722251 +146.0324 9.654104 +151.0027 5.265875 +155.0496 8.311822 +165.071 6.143521 +167.0503 12.648425 +169.0649 5.524006 +181.0668 5.265875 +253.0512 9.447599 + +# SampleName = GAMMA-DECALACTONE +# InChI = InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3 +# InChIKey = IFYYFLINQYPWGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2758159999751 +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000000000001000000000001000101110100001000111001000010000010001001010110101100011000000000000000000000000000 +69.0698 5.958863 +79.0536 2.208106 +81.069 3.055051 +83.0848 20.084694 +84.0888 1.84513 +87.0806 1.905626 +91.0542 1.981246 +93.07 37.900786 +94.0729 3.720508 +95.0855 23.45735 +96.0897 2.510587 +97.0646 46.279492 +98.0677 2.07199 +99.0804 2.283727 +101.0598 6.246219 +107.0855 57.970357 +108.0883 3.599516 +109.1011 37.946158 +110.1048 4.264973 +111.1166 28.735632 +112.1201 3.130672 +113.0963 2.434967 +115.0757 6.291591 +129.1275 5.580762 +135.1168 100 +136.1201 9.739867 +153.1274 28.4634 +154.1307 3.402904 +172.0932 3.327284 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754320000001 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +91.0539 100 +92.057 7.581086 +95.0487 7.581086 +105.0447 18.327472 +129.045 8.245408 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725800000057 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +105.035 2.358439 +107.0139 11.16183 +117.0344 100 +118.0378 9.41202 +121.0295 8.173025 +148.0161 1.336811 +149.0243 16.769916 +150.0271 1.467232 +151.0036 26.344963 +152.0074 2.097598 +157.0652 1.271601 +159.0451 8.020867 +169.0659 1.271601 +180.0578 1.499837 +181.0654 3.140963 +183.0452 4.608195 +185.0243 1.673731 +197.0604 1.34768 +201.0561 2.597544 +225.0559 4.57559 +227.0349 5.966743 +269.0454 13.705032 +270.0487 2.369308 + +# SampleName = DELTA-DECALACTONE +# InChI = InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 +# InChIKey = GHBSPIPJMLAMEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2758159999751 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000001000101110100001000111001000010000010001001010110101100111000000000000000000000000000 +69.069 3.447564 +81.0694 4.665566 +83.0852 17.939719 +93.07 32.76218 +94.0739 2.394715 +95.0857 20.974401 +97.0648 45.355078 +98.0684 2.931462 +99.0809 2.890173 +101.06 4.665566 +107.0859 57.597027 +108.0897 5.883567 +109.1017 36.64327 +110.1052 4.128819 +111.1171 32.018993 +112.1204 2.291495 +115.0752 4.768786 +129.128 5.284889 +135.1173 100 +136.1208 10.900083 +153.128 29.933939 +154.1317 3.468208 +172.0953 3.839802 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0542 1.708776 +111.0079 1.011801 +119.0493 22.879376 +120.0526 1.724616 +121.0285 7.037066 +135.0077 1.065262 +141.0699 2.40575 +145.0285 10.628861 +153.0183 84.369555 +154.0217 5.399572 +155.0493 1.469191 +163.039 6.577697 +169.0648 2.348329 +171.0287 2.38199 +187.0387 2.003802 +197.0593 2.952241 +225.0543 2.86512 +229.0491 2.983922 +243.0649 5.258989 +253.0494 1.894899 +271.0599 100 +272.0633 12.777206 +273.0654 1.756297 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +271.0605 100 +272.0638 12.153442 +273.066 1.706098 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2771999999759 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +253.051 100 +254.0543 16.126768 +255.057 1.899509 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +271.0603 100 +272.0636 13.118431 +273.0658 1.691045 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2771999999759 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0141 3.475898 +119.0503 2.671292 +143.0501 9.891289 +144.0533 1.122872 +145.0292 4.870548 +151.0034 2.338721 +165.071 1.995423 +167.0498 1.834502 +180.0582 1.315978 +181.0656 2.782148 +185.0609 3.783436 +187.0395 1.09784 +197.06 1.054928 +209.0606 9.558718 +210.0642 1.348162 +211.0401 2.606923 +225.0556 1.30525 +253.0506 100 +254.0539 16.281648 +255.0562 2.238592 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725800000057 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +105.0348 1.528763 +107.0141 4.901497 +117.0346 100 +118.0379 8.447597 +121.0291 6.138692 +149.0247 2.631994 +151.0035 3.530339 +159.0456 2.395587 +227.0355 1.410559 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0539 1.715266 +95.0489 1.910451 +97.0284 1.951854 +103.054 27.32596 +104.0571 2.141125 +105.0338 13.568344 +106.0647 1.508251 +111.0077 2.886378 +115.054 9.729698 +116.0589 1.360383 +117.0695 3.359555 +118.0648 6.021175 +119.0727 44.159224 +120.0762 3.933282 +125.0229 2.637961 +127.0539 1.999172 +128.0614 2.03466 +129.0333 34.14562 +130.0368 2.809487 +134.0961 39.823742 +135.0996 3.797244 +139.054 13.053765 +140.0576 1.703436 +141.0696 2.667534 +147.0437 7.038505 +151.0538 2.910037 +152.0618 33.045484 +153.018 100 +154.0213 6.665878 +155.0598 2.773999 +163.0539 1.366298 +165.0695 3.093393 +167.0489 1.378127 +169.0645 2.23576 +171.0287 2.620216 +177.0695 2.401372 +178.077 3.389129 +179.0603 1.845389 +180.0804 11.078252 +181.0645 6.689537 +182.0957 2.099722 +191.0849 3.016502 +193.0881 12.491867 +194.0954 9.398474 +195.094 2.070148 +206.0963 1.685692 +207.1034 1.750754 +208.1116 12.5451 +209.0594 2.637961 +213.0542 1.508251 +237.0542 1.638375 +255.0649 16.454723 +256.0681 2.525581 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725800000057 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +149.0238 1.167933 +151.0031 1.344813 +225.0556 1.134117 +269.0455 100 +270.049 15.804807 +271.0516 2.463323 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725800000057 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +269.0458 100 +270.0491 15.631853 +271.0507 2.090186 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2771999999759 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +209.0607 1.131764 +253.0504 100 +254.0537 16.853695 +255.0562 2.236673 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +95.0499 7.063197 +97.0293 14.020181 +109.0295 49.336166 +121.0284 16.463091 +122.0369 22.145512 +123.0446 100 +124.0479 8.019118 +125.0243 26.022305 +135.0445 9.930961 +137.0243 25.809878 +138.0311 9.453001 +139.0398 17.737653 +145.0293 8.868826 +149.0241 16.994158 +150.031 16.728625 +151.0394 32.342007 +159.0453 10.568242 +160.052 7.01009 +161.0606 9.771641 +162.032 6.638343 +163.04 7.381837 +164.0109 11.046203 +165.0187 6.213489 +175.076 9.240574 +177.0551 5.469995 +187.0398 11.152416 +188.0467 6.53213 +201.0548 6.107276 +203.0708 13.436006 +205.0511 6.85077 +221.0817 17.100372 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2779600000104 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0193 6.994127 +121.0294 82.9685 +122.0318 8.061933 +135.0086 78.216765 +136.0119 7.100908 +139.0401 22.851041 +149.0243 60.811532 +150.0277 8.489055 +153.0194 100 +163.0034 31.873999 +185.0608 7.047517 +211.0398 10.090763 +213.0549 7.955152 +229.0507 48.318206 +230.0538 8.115323 +240.0407 6.086492 +241.0501 11.799253 +257.0457 14.201815 +285.0402 73.358249 +286.0436 13.24079 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746719999941 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +179.034 100 +180.0373 9.314229 +181.039 1.032476 + +# SampleName = Ginsenoside-Rb2 +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = NODILNFGTFIURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +217.195 1.952988 +223.0601 1.684014 +241.0706 3.274471 +259.0812 16.384049 +260.0845 2.818384 +265.0908 1.286399 +271.2416 2.327213 +277.0918 5.847269 +283.2426 1.39165 +285.258 3.099053 +289.0919 5.133902 +295.1025 55.537364 +296.1057 6.759443 +297.2574 1.964682 +311.2731 1.344872 +315.2684 1.719097 +325.1131 58.776751 +326.1169 8.794293 +327.117 1.567068 +343.2988 1.379956 +351.3049 5.215764 +352.3081 1.859432 +365.3196 1.39165 +369.3155 6.759443 +370.3185 2.116711 +407.3676 100 +408.3708 30.721553 +409.3763 6.841305 +410.3817 1.181148 +425.3782 99.286633 +426.3818 31.411531 +427.3861 5.543211 +439.3245 1.286399 +443.3883 17.49503 +444.3927 5.636768 +445.3957 1.192843 +457.1561 1.344872 +503.3893 1.216232 +515.3894 1.894515 +521.3994 1.952988 +533.4004 2.794995 +534.4037 1.77757 +539.4107 3.29786 +540.4139 1.204537 +551.4112 5.052041 +552.4144 1.800959 +557.4214 1.847737 +569.4216 6.888083 +570.4244 2.03485 +575.4325 1.836043 +587.4314 7.800257 +588.4352 3.145831 +605.4423 7.870425 +606.4449 3.309554 +749.4854 3.122442 +767.4955 1.379956 + +# SampleName = GAMMA-DECALACTONE +# InChI = InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3 +# InChIKey = IFYYFLINQYPWGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2758159999751 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000000000001000000000001000101110100001000111001000010000010001001010110101100011000000000000000000000000000 +83.085 1.143403 +93.0699 1.866157 +95.0856 3.785851 +97.0647 6.648184 +101.0598 1.808795 +107.0855 4.166348 +109.1011 3.827916 +111.1169 11.451243 +112.1203 1.034417 +115.0754 3.856597 +125.1328 2.045889 +129.0909 1.263862 +135.1168 59.774379 +136.1202 6.416826 +153.1275 100 +154.1309 11.736138 +171.1379 19.625239 +172.0945 5.447419 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0543 10.994596 +97.0287 2.183172 +111.0078 2.598332 +115.0545 4.602555 +119.0494 31.487778 +120.0527 2.784439 +121.0287 16.835475 +122.0324 1.166744 +125.0236 2.108013 +131.0495 2.551806 +135.008 1.878959 +141.0701 7.641101 +145.0288 26.37343 +146.0322 2.652017 +152.0619 1.173902 +153.0187 100 +154.022 6.467199 +155.0496 5.772879 +157.0649 1.266955 +163.0391 4.874557 +168.057 3.657707 +169.0647 4.441502 +171.0292 2.462331 +179.0501 1.198955 +187.0392 1.542536 +197.06 4.155184 +225.0546 1.299166 +229.0498 1.467378 +242.0576 1.646326 +243.0653 3.954762 +253.0497 1.753695 +271.0607 14.090405 +272.0641 2.040013 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2771999999759 +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +89.0035 3.534846 +101.0401 8.39526 +107.0143 18.638281 +115.0551 7.210283 +119.0502 43.904398 +120.0534 3.87628 +139.0551 5.342438 +143.0501 100 +144.0538 10.484033 +145.0293 47.338823 +146.033 4.097208 +151.0037 9.299056 +153.0713 3.193412 +155.05 6.326572 +157.066 2.912231 +165.0706 7.250452 +167.0501 12.171119 +168.0541 2.16911 +169.0658 2.209279 +180.0577 4.860414 +181.0656 9.740912 +183.045 3.73569 +185.0608 8.053826 +187.0394 2.008435 +197.0613 2.771641 +208.0534 3.755774 +209.0608 19.240811 +210.0642 2.510544 +211.0408 6.185981 +225.0557 2.570797 +253.051 62.442257 +254.0543 10.082346 + +# SampleName = Ginsenoside-Rc +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = JDCPEKQWFDWQLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000110000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +163.0597 1.172447 +217.1948 1.498127 +241.0716 1.148021 +257.2267 1.034034 +259.0816 5.715681 +271.2418 2.401889 +277.0919 2.059925 +283.2419 1.286435 +285.258 2.222765 +289.0925 5.837811 +295.1026 15.974597 +296.1062 1.986647 +297.2581 1.709819 +299.2739 1.465559 +315.2683 1.416707 +325.1136 56.179775 +326.117 7.783749 +327.1182 2.182055 +343.3003 1.530695 +351.3053 5.894805 +352.3088 1.579547 +365.3202 1.693535 +369.3161 6.595017 +370.3188 2.035499 +407.3681 100 +408.3716 30.223091 +409.3763 5.227162 +425.3789 92.395375 +426.382 27.267546 +427.3854 5.023612 +443.3894 16.292135 +444.3929 5.284156 +503.3889 1.180589 +515.3903 1.416707 +521.4005 1.994789 +533.4007 2.393747 +539.4114 3.142811 +551.4112 3.183521 +552.4154 1.221299 +557.4214 2.336753 +569.4217 4.412962 +570.4251 1.848233 +575.4325 1.807523 +587.4327 7.848885 +588.4357 2.703143 +605.4424 5.031754 +606.447 2.076209 +749.4854 3.492916 +750.4885 1.400423 +767.497 1.815665 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2729959999833 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +167.0617 14.595899 +168.0695 95.17491 +169.0728 9.24809 +195.0565 100 +196.0637 39.726578 +197.0669 8.80579 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790039999973 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +170.0842 58.198155 +171.0872 5.184116 +198.079 100 +199.0821 9.597005 +213.1024 48.531622 +214.1056 5.141864 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790039999973 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +144.0808 1.945489 +155.0606 1.495008 +169.0761 16.368445 +170.0841 100 +171.087 8.79302 +198.0787 18.671944 +199.0818 2.063147 +213.1021 1.832509 + +# SampleName = DELTA-DODECALACTONE +# InChI = InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 +# InChIKey = QRPLZGZHJABGRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759439999857 +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000001000101110100001000111001000010000010001001010110101100111000000000000000000000000000 +81.0696 8.43223 +83.0848 29.637726 +84.0898 4.497189 +85.1015 5.777639 +93.0699 23.516552 +95.0856 36.664585 +96.0893 4.434728 +97.1012 91.474079 +98.1039 7.245472 +99.0802 3.591505 +101.0601 7.651468 +107.0854 58.994379 +108.0895 5.715178 +109.1011 16.770768 +111.0806 29.918801 +112.084 3.747658 +113.0969 3.685197 +115.0753 7.339163 +121.1013 72.204872 +122.1045 9.931293 +123.117 15.927545 +125.0962 46.189881 +126.1001 3.810119 +129.0914 5.559026 +135.1167 21.018114 +137.1327 7.401624 +139.1116 27.26421 +157.1587 4.059963 +163.1483 100 +164.1516 15.802623 +181.1594 19.331668 +182.1622 3.435353 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +115.0545 53.894298 +116.0584 5.4242 +127.0551 5.37784 +135.0443 7.058414 +141.0703 69.309226 +142.0737 8.12471 +145.065 8.147891 +151.055 7.475661 +152.062 6.223922 +155.0497 9.538711 +168.057 20.94344 +169.0649 100 +170.0682 10.605007 +173.0598 8.866481 +196.0517 5.667594 +197.0598 75.382476 +198.0634 9.237367 +225.0546 27.236903 + +# SampleName = DIHYDROJASMONE +# InChI = InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3 +# InChIKey = YCIXWYOBMVNGTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2711959999765 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000001001000000001000101110100000000111001000000000010001011010110000100011000000000000000000000000000 +167.1433 100 +168.1466 10.934981 + +# SampleName = DELTA-DODECALACTONE +# InChI = InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 +# InChIKey = QRPLZGZHJABGRS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759439999857 +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000001000101110100001000111001000010000010001001010110101100111000000000000000000000000000 +81.0695 1.130137 +83.085 3.259132 +85.101 1.307078 +95.0853 2.300228 +97.1011 9.457763 +99.0806 1.192922 +101.0597 1.472603 +107.0852 4.840183 +109.1008 3.002283 +111.0806 6.986301 +115.0751 4.908676 +121.1009 4.651826 +123.1168 4.246575 +125.096 11.295662 +129.0907 4.777397 +135.1165 2.391553 +137.1325 1.335616 +139.1117 7.151826 +143.1065 5.530822 +157.122 2.711187 +163.1479 100 +164.1512 11.472603 +181.1582 95.353881 +182.1618 11.946347 +183.1647 1.130137 +199.1687 50.068493 +200.1722 6.883562 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2729959999833 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +168.0695 18.351648 +169.0727 2.681319 +195.0566 2.532967 +196.0645 100 +197.0676 16.362637 +198.0707 1.241758 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801799999525 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +103.0544 1.300702 +129.0338 6.311099 +137.0237 13.535654 +155.0342 1.930403 +211.0752 1.036383 +239.0703 100 +240.0736 13.782481 +241.0762 1.379414 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790039999973 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +198.0789 12.824987 +199.082 1.241137 +213.1026 100 +214.1056 12.177632 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2729959999833 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +196.0644 14.58758 +197.0677 1.793722 +211.088 100 +212.0911 15.769806 +213.0939 1.209403 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801799999525 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +239.0704 100 +240.0736 13.379156 +241.0761 1.316701 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801799999525 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +239.0703 100 +240.0735 12.555088 +241.076 1.321698 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801799999525 +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +81.0326 1.113841 +93.0335 1.441441 +95.0127 1.572482 +103.0544 18.509419 +104.0578 1.171171 +105.0339 5.651106 +109.0287 6.087906 +111.0444 3.153153 +115.0546 1.905542 +121.0398 9.120939 +127.0392 2.012012 +129.0338 65.814906 +130.0371 5.945946 +137.0236 100 +138.0269 6.142506 +141.0703 5.918646 +147.0442 2.309582 +152.0623 3.101283 +153.0699 6.644827 +154.0762 1.586132 +155.0341 8.331968 +165.07 11.867322 +166.0744 1.610702 +176.062 1.171171 +183.0799 2.446082 +211.0751 4.305214 +221.0592 1.343161 +239.0702 84.228774 +240.0734 11.687142 +241.0764 1.359541 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801799999525 +# MSLevel = MS2 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +81.0323 3.520812 +93.0337 1.267005 +95.0132 2.4 +101.0388 1.575635 +103.0544 24.962437 +104.0574 1.526904 +105.0348 8.584772 +109.0286 7.736041 +111.0444 2.62335 +115.0546 8.446701 +119.0132 1.319797 +121.0399 6.456853 +127.0395 3.484264 +128.0622 2.270051 +129.0338 100 +130.0372 9.15736 +137.0237 68.954315 +138.0269 4.921827 +139.0547 3.455838 +141.0701 8.361421 +147.044 1.327919 +150.0465 1.835533 +151.0544 3.752284 +152.0622 6.274112 +153.0698 5.250761 +154.0771 2.046701 +155.0343 3.577665 +164.0622 5.55533 +165.07 21.039594 +166.0738 2.992893 +169.0645 1.262944 +176.0621 1.839594 +179.0502 1.088325 +181.0648 2.164467 +211.0757 1.299492 +239.0703 8.816244 +240.0737 1.526904 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718200000281 +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +89.0038 8.692247 +91.0197 100 +101.0403 28.191073 +104.0272 20.673453 +115.0555 16.836335 +117.0348 42.913078 +125.04 11.902897 +132.0218 87.70556 +135.0087 43.617854 +139.0552 34.142522 +141.0345 11.981206 +143.0506 79.248238 +145.03 11.276429 +152.063 18.245889 +153.0203 13.234143 +155.0506 11.902897 +165.0713 53.171496 +166.0745 7.830854 +167.0506 73.844949 +168.0541 13.703994 +169.03 8.927173 +180.0582 99.686766 +181.0633 23.492561 +191.0514 12.764291 +193.0659 46.51527 +195.0458 9.162099 +208.0532 93.735317 +209.0588 20.281911 +237.0557 41.895067 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +107.0143 18.400688 +108.0221 38.435082 +109.0252 3.159931 +120.0219 3.22442 +124.0162 6.55632 +125.0241 4.879622 +133.0294 3.009458 +134.0372 60.189166 +135.0447 25.537403 +136.0164 97.012038 +137.02 7.437661 +149.0605 3.869304 +151.0037 88.800516 +152.0094 8.297506 +158.0371 9.135856 +160.0165 3.202923 +161.0247 2.171109 +164.0116 100 +165.0163 10.683577 +171.0451 3.374893 +172.0528 4.55718 +173.0242 2.536543 +174.0325 9.307825 +175.0395 5.438521 +176.0476 6.427343 +177.0196 10.468616 +185.0602 3.052451 +186.0685 2.708512 +187.0398 2.987962 +188.0483 2.94497 +191.0719 2.515047 +198.0326 2.321582 +199.0401 13.521066 +200.0474 9.50129 +201.0195 15.305245 +202.0266 6.16939 +203.0339 2.171109 +213.0559 6.577816 +214.0637 11.371453 +215.0352 6.814273 +216.0428 3.955288 +217.0498 3.138435 +227.0351 2.901978 +240.0431 4.578676 +241.0511 11.177988 +242.0585 8.94239 +243.0307 3.3319 +257.0451 3.632846 +269.0462 4.127257 +285.0411 29.213242 +286.0465 6.771281 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.272080000007 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +303.0502 100 +304.0534 13.981338 +305.0555 2.268958 +465.1033 35.639229 +466.1064 7.672732 +467.1086 1.584985 + +# SampleName = GAMMA-DODECALACTONE +# InChI = InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3 +# InChIKey = WGPCZPLRVAWXPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759439999857 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000000000001000000000001000101110100001000111001000010000010001001010110101100011000000000000000000000000000 +83.0851 3.529353 +85.1009 1.098792 +95.0853 2.063746 +97.101 7.833645 +101.0595 1.487087 +107.0852 4.833033 +109.101 2.656929 +111.0802 5.986352 +115.0751 5.125494 +121.1009 4.927215 +123.1165 4.487698 +125.0959 10.710332 +129.0907 4.63806 +135.1165 2.495002 +137.1325 1.450736 +139.1115 6.551445 +143.1062 4.778507 +157.122 2.379339 +163.1478 100 +164.1512 11.531535 +181.1583 84.045207 +182.1616 10.368302 +199.1687 23.249781 +200.1722 2.567704 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725800000057 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +269.0458 100 +270.0493 15.966617 +271.052 2.56191 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718200000281 +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +91.0192 16.705336 +101.0403 2.490333 +104.0271 1.593194 +115.0557 2.21191 +117.0346 6.140758 +132.0213 18.159319 +135.0083 17.277649 +139.0548 4.50116 +143.0498 17.741686 +144.0533 2.026295 +145.0292 2.088167 +152.0631 4.655839 +153.0189 5.75406 +155.0498 1.763341 +160.016 3.000773 +165.0706 21.902552 +166.0739 3.186388 +167.0496 22.320186 +168.0534 2.057231 +169.0291 3.217324 +171.0811 1.91802 +180.0578 31.446249 +181.065 15.452436 +182.0692 1.686002 +193.0656 35.931941 +194.0689 5.367363 +195.0447 4.361949 +208.0528 65.939675 +209.0592 20.324826 +210.0632 3.062645 +236.047 3.263728 +237.0556 100 +238.0593 15.436968 +239.0616 1.778809 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799199999736 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +148.0163 1.280761 +151.0036 7.428415 +163.0033 2.41515 +164.0107 1.033757 +178.9985 2.909157 +216.0424 1.088647 +226.0267 1.216723 +227.0347 1.976031 +243.0301 13.557771 +244.0358 2.122404 +245.0457 2.918306 +254.0226 3.851432 +255.0302 31.122496 +256.0336 5.159638 +271.0252 72.436191 +272.0298 12.524014 +273.038 2.835971 +283.0256 2.021773 +299.0202 1.646693 +300.028 100 +301.0332 24.572317 +302.0363 3.686762 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718200000281 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +237.0562 100 +238.0593 15.440329 +239.0619 2.098948 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.272080000007 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +91.0391 1.02928 +97.0283 1.116729 +137.0234 1.722838 +153.0183 3.074774 +165.0181 2.202298 +229.0493 3.232583 +247.0597 1.265492 +257.0444 3.109954 +285.0394 2.02137 +303.05 100 +304.0533 13.525385 +305.0553 2.080674 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799200000304 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0034 1.203552 +178.9986 1.186025 +300.0273 100 +301.0341 54.492872 +302.0374 8.319701 +303.0403 1.559944 +463.0879 33.652723 +464.0914 7.782192 +465.093 1.635896 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799199999736 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0038 1.828258 +178.999 1.999171 +243.0297 1.206754 +255.0303 5.50549 +271.025 10.503418 +272.0308 2.615496 +300.0281 100 +301.034 31.707064 +302.0368 4.676818 +463.0897 1.03584 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799200000304 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +300.0281 11.182219 +301.0354 12.808095 +302.0388 2.032345 +463.0882 100 +464.0917 23.026031 +465.0933 4.622503 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799199999736 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +300.0277 11.452415 +301.0348 11.212713 +302.039 1.544744 +463.0883 100 +464.0918 22.017045 +465.094 5.255682 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.276260000026 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.0549 2.95724 +147.0654 2.649284 +287.055 100 +288.0583 14.447127 +289.0605 1.991523 +449.1082 7.679597 +450.1115 1.544074 +595.166 14.765814 +596.1696 3.859649 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718200000281 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +237.056 100 +238.0592 16.136443 +239.0616 1.930618 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2720799999502 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +145.0497 2.082551 +303.0503 100 +304.0537 14.672069 +305.0553 2.261778 +465.1034 29.898668 +466.1066 6.373266 +467.1086 1.520362 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799200000304 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +463.0878 100 +463.208 1.187207 +464.0912 21.880941 +465.0937 4.317884 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799199999736 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +300.0279 100 +301.0345 48.658052 +302.0379 6.889911 +303.0397 1.155567 +463.0882 34.275596 +464.0915 7.567097 +465.0944 1.466203 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799200000304 +# MSLevel = MS2 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +121.0294 1.384176 +148.0167 1.134131 +151.0034 6.376139 +163.0034 3.348812 +164.0114 1.08948 +178.9982 3.089837 +211.0398 1.196642 +216.0425 1.464547 +226.0263 1.125201 +227.0349 2.661189 +229.0508 1.09841 +243.0295 14.636542 +244.0348 2.178961 +245.0443 2.69691 +254.0219 4.31327 +255.0295 33.84533 +256.0331 5.036614 +271.0245 78.826576 +272.029 12.8773 +273.0366 2.375424 +283.0246 2.089659 +299.019 1.866405 +300.0273 100 +301.0326 25.522415 +302.0359 3.697089 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2720799999502 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +85.0277 1.391552 +97.0285 1.292938 +109.0286 1.032159 +127.0394 1.44305 +137.0238 2.23744 +153.0188 3.45587 +165.0187 2.545335 +229.0499 4.030022 +247.0606 1.405796 +257.0449 3.430669 +285.0401 2.453295 +303.0509 100 +304.0543 14.336273 +305.0561 2.238536 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2757400000683 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +285.0401 5.83361 +593.1511 100 +594.155 34.504475 +595.1562 9.247597 + +# SampleName = 6-Methylcoumarin +# InChI = InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3 +# InChIKey = FXFYOPQLGGEACP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754960000054 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000110000000001000100000000010000011100001010100101101111000000000000000000000000000 +77.0372 11.513715 +79.0528 8.66915 +89.0378 12.969861 +91.0539 14.900102 +95.0491 33.965459 +102.0463 8.804605 +103.0543 53.200135 +104.0591 8.296647 +105.0449 100 +106.048 6.806637 +115.0544 61.801558 +116.0589 8.533695 +118.0415 10.294616 +131.0495 5.181172 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725800000057 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +181.0661 1.66066 +197.0611 2.040518 +210.0323 1.168793 +225.0561 32.088244 +226.0592 5.11834 +227.0356 2.284017 +241.0511 12.467128 +242.0541 1.568131 +269.0462 100 +270.0494 16.630954 +271.0521 2.459336 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2757400000683 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.0031 5.590976 +257.0456 1.667484 +284.0331 18.571195 +285.0408 100 +286.044 16.2171 +287.0461 2.419487 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2757400000683 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +284.0341 3.612433 +285.041 88.378605 +286.0438 14.337721 +593.152 100 +594.1555 33.912069 +595.1571 9.353122 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2732799999358 +# MSLevel = MS2 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +109.0286 3.506124 +111.0082 6.22279 +121.0288 1.65438 +125.0234 1.520868 +126.0312 1.770477 +133.0289 1.526673 +137.0236 11.957973 +138.0282 1.044871 +139.0393 3.366808 +147.0444 1.712428 +149.0236 1.613746 +153.0185 100 +154.022 7.563708 +161.0602 3.001103 +165.0185 17.635108 +166.0249 4.00534 +171.044 2.57735 +175.0394 1.724038 +177.0552 2.379985 +179.034 9.984327 +183.0289 4.777384 +189.0547 11.267197 +191.0339 1.317699 +193.0132 1.886573 +194.0204 1.329309 +195.0289 5.270796 +199.0388 3.807976 +203.0339 6.629129 +204.0399 1.207407 +205.0486 1.050676 +207.0288 2.670227 +208.036 1.83433 +216.0411 1.039067 +217.0496 40.4075 +218.0529 4.922505 +219.029 3.883439 +221.0444 3.175248 +227.0342 2.7573 +229.0496 2.54252 +231.0291 2.339351 +232.0362 2.681837 +233.044 1.427991 +235.0598 3.628026 +244.0369 3.442271 +245.0445 38.120392 +246.0479 4.812213 +255.0289 4.225924 +263.0551 1.799501 +272.0321 1.660185 +273.0395 24.670575 +274.0432 3.813781 +290.0425 5.723573 +291.0475 1.10292 +301.0342 3.65705 +319.045 25.314913 +320.0487 3.639635 + +# SampleName = 6-Methylcoumarin +# InChI = InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3 +# InChIKey = FXFYOPQLGGEACP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754960000054 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000110000000001000100000000010000011100001010100101101111000000000000000000000000000 +79.0529 1.768182 +91.0542 6.418182 +95.049 1.531818 +103.0541 11.631818 +104.058 1.159091 +105.0699 100 +106.0733 9.786364 +115.0543 33.581818 +116.0596 4.754545 +117.0697 9.918182 +118.0411 1.177273 +133.0649 2.272727 +161.0596 17.622727 +162.0629 1.722727 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +107.014 2.909856 +108.0218 2.662209 +124.016 2.030708 +125.0241 5.64636 +134.0369 21.768202 +135.0434 4.680535 +136.0161 22.672115 +137.0201 1.956414 +149.0606 5.497771 +151.0033 61.911838 +152.0091 5.237741 +158.037 4.123328 +160.0164 1.634473 +164.0111 100 +165.015 9.893512 +169.0137 1.287766 +172.0532 1.461119 +173.061 2.587915 +174.0319 12.493809 +175.0375 2.315503 +176.0471 1.944032 +177.0189 4.692917 +187.0406 2.204061 +188.0478 2.191679 +191.0717 3.702328 +196.0014 1.535414 +198.0321 1.436355 +199.0399 11.292719 +200.0472 9.645864 +201.019 13.793957 +202.0255 4.841506 +213.0557 2.080238 +214.0631 7.937098 +215.0349 5.968301 +216.0422 4.222387 +217.0496 5.052006 +218.0577 1.41159 +224.0478 1.88212 +225.0543 1.399208 +227.0348 3.070827 +230.058 2.265973 +233.0817 2.055473 +240.0424 4.210005 +241.0501 9.262011 +242.0582 31.79792 +243.0618 4.531947 +244.0369 1.783061 +257.0817 14.48737 +258.0535 9.224864 +259.059 2.501238 +268.0376 6.154037 +269.0444 1.770679 +283.0608 3.689946 +285.0403 11.292719 +286.048 34.57157 +287.0512 5.918772 +301.0716 31.042595 +302.0751 5.794948 + +# SampleName = Metamitron-desamino +# InChI = InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) +# InChIKey = OUSYWCQYMPDAEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 186.0673 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010010000000000010110000000000010110110000000000010110001001100111100000000010100111100001000001100111111000000000000000000000000000 +117.0342 0.535469 +186.0678 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +77.0385 0.267474 +79.0541 0.250898 +91.0541 3.780042 +93.0571 0.280312 +94.0651 34.167239 +103.0544 0.281138 +117.0698 0.814172 +119.0855 0.510198 +120.0803 0.489352 +121.0884 2.341218 +136.112 100 +147.0915 2.342308 + +# SampleName = Seneciphylline +# InChI = InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 +# InChIKey = FCEVNJIUIMLVML-IIDMSEBBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788359999549 +# MSLevel = MS2 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000001000001000100000010110001100011101110001001101100010101111001111001000111110010011111011111111110011000000000000000000000000000 +79.0532 1.717342 +80.0489 3.35961 +81.0691 2.120871 +82.0643 3.312688 +91.0543 13.147523 +92.0503 3.237613 +93.0701 12.424925 +94.0654 50.487988 +95.0859 6.390766 +96.0811 20.777027 +97.0845 1.463964 +103.0548 12.424925 +104.0523 1.238739 +105.0705 17.304805 +106.066 9.553303 +107.0736 9.938063 +108.0812 29.485736 +109.0653 31.343844 +110.0969 14.329955 +112.0763 3.96021 +115.0549 1.426426 +117.0702 2.721471 +118.0656 16.600976 +119.073 6.034159 +120.0813 100 +121.0859 9.328078 +122.0968 17.792793 +123.081 17.68018 +124.082 1.173048 +128.0626 1.210586 +129.0703 2.477477 +131.0859 2.102102 +132.0813 2.43994 +133.0653 8.258258 +134.0968 3.415916 +135.081 2.214715 +136.0763 4.241742 +138.0918 93.130631 +139.0954 7.451201 +140.1072 3.556682 +141.0704 1.154279 +142.0776 1.417042 +143.0856 1.557808 +144.0814 1.585961 +145.1013 1.210586 +146.0968 2.787162 +147.081 1.201201 +148.1123 2.993619 +150.0919 1.463964 +151.0758 12.762763 +152.0793 1.276276 +156.1021 10.698198 +157.1034 1.304429 +158.0966 2.533784 +160.1127 1.567192 +161.06 1.379505 +164.1073 1.285661 +172.1121 2.665165 +176.1069 1.229354 +246.1488 2.712087 +274.144 1.501502 +306.1702 11.589715 +307.1733 2.271021 +334.1653 6.475225 +335.1687 1.529655 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +245.0817 4.79085 +289.072 100 +290.0752 19.347357 +291.0774 2.703351 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0144 8.779813 +121.0293 23.211199 +139.0403 2.17767 +149.024 7.881092 +151.0035 100 +152.0072 10.352575 +163.0398 3.231939 +164.0113 3.767715 +169.0143 12.270999 +178.9986 33.702039 +180.0014 3.335638 +187.0395 2.17767 +193.0133 2.765296 +201.0551 2.125821 +205.0502 2.627031 +229.0509 5.496025 +245.0458 7.500864 +257.0449 2.4542 +273.0407 12.89319 +274.044 1.762876 +299.0205 2.488766 +301.0355 23.816108 +302.039 3.802281 + +# SampleName = Santonin +# InChI = InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 +# InChIKey = XJHDMGJURBVLLE-BOCCBSBMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280436000002 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000100000000110001010111011010110101100111000000000000000000000000000 +135.0804 12.318891 +136.0838 1.077577 +145.1011 4.997484 +149.096 3.854947 +158.0726 1.57879 +159.08 1.116425 +161.0959 2.762723 +173.0961 100 +174.1 10.485355 +191.1066 1.141263 +201.1271 10.735643 +202.1306 1.439953 +229.122 1.629102 +247.1327 4.453601 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +111.0443 4.229707 +115.0544 2.580698 +119.0492 10.17026 +123.0442 79.890341 +124.0476 5.103681 +127.0392 1.644886 +131.0494 1.183164 +133.065 2.745599 +135.0441 1.302717 +137.0235 3.182586 +139.0391 100 +140.0425 6.814528 +143.0493 6.85163 +147.0442 28.622666 +148.0478 2.539473 +151.039 1.352187 +153.0548 1.43876 +159.0442 1.216144 +161.0598 15.987138 +162.0635 1.409902 +163.0392 2.799192 +165.0546 4.406975 +177.0546 2.073628 +179.0702 3.170219 +189.0544 4.2833 +207.0651 1.686111 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +95.0498 9.969789 +97.0297 15.407855 +108.0212 12.688822 +109.0295 69.108761 +121.0291 22.432024 +122.0372 40.407855 +123.0448 100 +124.0485 7.779456 +125.0238 13.293051 +135.0448 15.483384 +137.0243 32.024169 +139.0401 12.76435 +145.0301 9.592145 +149.0243 12.537764 +150.032 18.429003 +151.0394 17.069486 +159.045 14.350453 +173.0597 11.02719 +201.0573 7.930514 + +# SampleName = DIHYDROJASMONE +# InChI = InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3 +# InChIKey = YCIXWYOBMVNGTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2711959999765 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000001001000000001000101110100000000111001000000000010001011010110000100011000000000000000000000000000 +81.0695 20.591341 +91.0544 56.282999 +95.0491 100 +105.0447 79.303062 +109.0649 63.146779 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2773279999865 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +89.0402 16.473988 +93.035 12.68465 +95.05 6.615286 +97.0293 3.757225 +105.035 62.941554 +106.038 5.330764 +107.0137 5.009634 +109.0294 3.532434 +121.0295 33.172768 +125.0246 8.831085 +131.0136 3.692999 +133.0294 100 +134.0332 10.019268 +139.0403 13.166346 +148.0164 3.371869 +149.0245 65.510597 +150.0284 6.518947 +177.0195 75.272961 +178.023 8.766859 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +141.0698 1.282762 +169.0646 2.665336 +173.0597 1.866844 +197.0596 20.21367 +198.0627 2.543344 +201.0544 5.922147 +225.0542 12.849802 +226.0577 1.707885 +229.0491 7.740934 +230.0523 1.134893 +243.0646 1.053565 +253.0491 2.221729 +271.0598 100 +272.0633 14.476359 +273.0654 1.966656 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.272080000007 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.028 1.065013 +129.0546 6.996318 +147.0652 6.181389 +303.0493 1.259906 +319.0445 100 +320.0478 14.657514 +321.0497 2.488768 +465.1024 13.063875 +466.1058 2.826812 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799199999736 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +151.0033 1.631771 +178.9984 2.642074 +259.0244 1.110003 +270.0166 3.702227 +271.0241 11.000332 +272.0276 1.379196 +287.0195 5.038219 +288.0257 2.376205 +300.0276 1.379196 +316.0223 100 +317.0275 25.490196 +318.0303 3.968096 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799199999736 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +178.9984 1.496124 +300.0275 1.182171 +316.0229 100 +317.0285 31.608527 +318.0314 4.817829 +463.0885 34.03876 +464.0918 8.077519 +465.0939 1.70155 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +151.0033 1.42879 +271.0616 100 +272.0649 15.864169 +273.0673 2.145101 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +229.0496 1.202715 +271.0603 100 +272.0637 13.945595 +273.0659 1.891387 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +153.0181 1.369863 +273.0757 100 +274.079 13.023408 +275.0811 1.670403 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +91.054 8.903518 +95.049 1.852558 +97.0284 2.376413 +107.0494 2.328242 +111.0079 1.302611 +119.0494 29.777412 +120.053 1.926821 +123.0443 1.962949 +147.0443 8.700801 +153.0185 100 +154.0219 6.71176 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799199999736 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +124.0161 1.831144 +137.0244 2.941839 +151.0036 7.354597 +152.0101 1.34334 +163.0035 2.221388 +164.0111 2.529081 +178.9984 7.684803 +204.0427 2.348968 +214.0268 6.108818 +227.0347 1.763602 +232.0379 1.913696 +242.022 9.538462 +243.0291 4.435272 +244.0358 1.058161 +255.0299 1.095685 +259.0249 12.863039 +260.0306 1.898687 +261.0395 1.418386 +270.0171 18.67167 +271.0248 65.410882 +272.0281 9.613508 +273.0311 1.545966 +287.0199 44.217636 +288.0253 7.857411 +289.0294 1.260788 +299.02 1.410882 +300.0274 1.80863 +315.0152 1.110694 +316.0228 100 +317.0274 21.208255 +318.0295 3.714822 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +83.0149 2.03289 +93.0345 2.958433 +107.0138 5.396248 +108.0214 1.024709 +117.0347 4.726882 +119.0501 100 +120.0536 10.858607 +143.0502 4.007933 +145.0296 4.040988 +151.0034 3.140236 +161.0604 1.404843 +177.0183 1.090819 +187.0401 3.024543 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +123.0442 39.063208 +124.0474 2.303437 +127.0391 1.070101 +139.0391 100 +140.0425 6.441008 +147.0442 14.913394 +148.0477 1.208398 +151.0391 2.480276 +161.0598 3.346332 +163.039 3.573048 +165.0547 21.046069 +166.058 1.99737 +169.0496 3.230706 +179.0702 4.473111 +181.0494 2.727396 +189.0548 1.856806 +205.0859 1.187993 +207.0651 27.362383 +208.0684 3.146821 +249.0756 2.729664 +273.0756 2.221819 +291.086 5.958103 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799199999736 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +316.0225 13.589244 +317.0293 4.890997 +463.0885 100 +464.0918 22.972294 +465.0943 5.026073 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +83.0146 1.611618 +93.0353 3.05499 +107.0144 18.400779 +108.0177 1.434517 +119.0503 97.85708 +120.0537 9.368635 +121.0293 1.399097 +125.0245 1.142301 +136.017 1.239706 +143.0501 2.222616 +145.0297 2.16063 +151.0037 100 +152.0072 7.606482 +153.008 1.558488 +161.0609 4.392101 +164.0114 1.080315 +165.0192 6.676702 +169.0142 7.278845 +177.0193 9.563446 +178.0227 1.275126 +185.0606 3.754538 +187.0405 8.704507 +188.045 1.230851 +227.0718 2.762773 +229.0505 3.905074 +253.051 2.00124 +271.0615 14.371735 +272.0643 2.497122 + +# SampleName = Solanine +# InChI = InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 +# InChIKey = ZGVSETXHNHBTRK-NPQOSWHTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2766360000287 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001000100000110100011100001011110001001101100110101111001111011000011111010111111011011111110111000000000000000000000000000 +868.5062 100 +869.5093 44.25006 +870.5121 12.515486 +871.5145 2.177521 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +93.0347 1.186194 +107.014 2.141144 +119.0501 17.112025 +120.0534 1.396026 +151.0035 59.305413 +152.0069 5.065947 +165.0194 2.269613 +169.0141 4.534943 +177.0192 7.913669 +227.0713 1.558753 +271.0613 100 +272.0647 17.600206 +273.0665 2.817746 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2803600000952 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +269.0463 1.465859 +577.1569 100 +578.1602 30.857827 +579.1628 7.912647 +580.166 1.234014 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +83.0151 1.941423 +93.0352 2.033473 +107.0143 14.083682 +108.0206 1.205021 +117.0348 1.615063 +119.0502 100 +120.0537 9.372385 +121.0292 1.34728 +136.0163 1.464435 +137.0238 1.615063 +143.0498 4.368201 +145.0292 3.606695 +151.0038 22.711297 +152.0073 2.041841 +161.0607 6.351464 +165.0189 3.029289 +169.0143 1.648536 +177.0192 2.92887 +185.0608 2.937238 +187.0398 12.100418 +188.0445 1.205021 +201.056 1.179916 +229.051 1.389121 + +# SampleName = Santonin +# InChI = InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 +# InChIKey = XJHDMGJURBVLLE-BOCCBSBMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280436000002 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000100000000110001010111011010110101100111000000000000000000000000000 +135.0805 2.280348 +173.0963 100 +174.0997 10.515357 +201.1275 6.359387 +229.1223 3.349026 +247.1331 80.294681 +248.1363 12.197814 +249.1388 1.3463 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2787200000448 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0143 17.259499 +109.0297 19.118836 +125.0245 4.32498 +137.0245 95.836702 +138.0281 7.518189 +151.0037 100 +152.0078 11.156023 +155.0352 7.63945 +163.0034 5.537591 +164.0117 7.316087 +165.0188 16.410671 +169.0144 22.675829 +178.9988 15.319321 +271.025 13.01536 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +115.0543 6.555324 +135.044 5.605428 +137.0235 3.131524 +141.0699 26.805846 +142.0733 2.954071 +145.0648 5.574113 +151.0542 1.5762 +152.062 1.05428 +155.0493 2.839248 +159.0803 1.096033 +168.0566 3.121086 +169.0647 42.056367 +170.0679 4.613779 +173.0595 13.914405 +174.0631 1.544885 +179.0495 1.597077 +183.0439 2.265136 +187.0386 1.409186 +196.052 1.263048 +197.0595 100 +198.0629 12.536534 +201.0543 11.043841 +202.058 1.336117 +203.0701 1.043841 +225.0543 53.549061 +226.0578 6.91023 +229.0494 11.283925 +230.0534 1.450939 +243.0648 2.286013 +253.0497 2.891441 +271.0601 35.010438 +272.0631 5.553236 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +91.0538 2.380231 +93.0327 1.705111 +95.0489 1.895529 +105.0339 2.367248 +107.0494 1.203099 +111.0442 7.906695 +115.0542 5.435582 +119.049 14.259748 +120.0526 1.159822 +121.0286 1.843597 +123.044 100 +124.0475 6.422296 +127.0389 1.280997 +131.0491 2.185485 +133.0647 2.838967 +137.0234 3.379928 +139.0389 64.668715 +140.0423 4.050721 +143.0492 6.785822 +147.044 20.720994 +148.0475 2.046999 +161.0595 6.34007 +163.0385 2.449474 +189.0546 1.35024 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2720799999502 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +127.039 2.048845 +145.0496 4.526667 +303.0501 100 +304.0536 15.548457 +305.0555 2.398856 + +# SampleName = 6-Methylcoumarin +# InChI = InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3 +# InChIKey = FXFYOPQLGGEACP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754960000054 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000110000000001000100000000010000011100001010100101101111000000000000000000000000000 +117.0698 1.164695 +161.0597 100 +162.063 9.609562 + +# SampleName = Neriifolin +# InChI = InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1 +# InChIKey = VPUNMTHWNSJUOG-BAOINKAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744320000311 +# MSLevel = MS2 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010001000001000100000010000011101001011010011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +85.0283 12.649301 +87.044 1.366301 +99.0442 6.110156 +111.0443 2.271292 +117.055 6.139539 +129.0549 14.742827 +135.1172 3.396653 +143.0706 7.066567 +161.0811 12.114534 +205.1225 1.323696 +231.1378 5.541599 +257.1538 1.220856 +293.2263 2.419675 +311.2372 2.792836 +321.2215 3.553851 +339.2323 100 +340.2355 21.872567 +341.2387 2.610663 +357.2428 48.978213 +358.2463 10.32659 +359.249 1.425066 +375.2536 88.85363 +376.2568 20.118413 +377.2593 2.716441 +449.2692 1.173843 +467.2798 2.472564 +485.2902 2.58128 +499.3059 6.339342 +500.3095 1.912821 +517.3165 10.062145 +518.3198 2.822219 +535.327 4.97598 +536.3301 1.617524 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2787200000448 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.014 25.028902 +109.0298 59.017341 +125.0248 9.653179 +137.0244 100 +138.0279 8.554913 +151.0041 45.66474 +155.0351 10.346821 +165.0195 8.612717 +169.0137 13.236994 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.276260000026 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +287.055 100 +288.0583 14.266181 +289.0603 1.949142 + +# SampleName = Ouabain +# InChI = InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 +# InChIKey = LPMXVESGRSUGHW-HBYQJFLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2728480000706 +# MSLevel = MS2 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010001000001000100000110000011100001011010011001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +337.1802 3.223451 +355.1908 5.233138 +356.1943 1.093038 +367.191 1.264368 +369.2063 1.583894 +373.2014 5.615557 +374.2047 1.332321 +385.2015 6.446179 +386.205 1.41401 +403.212 14.59987 +404.2155 3.02176 +421.2226 6.695583 +422.2259 1.490638 +439.2333 22.635726 +440.2365 5.058917 +495.2384 1.211595 +513.2489 2.608256 +531.2595 2.587291 +549.2702 4.453842 +550.2735 1.287501 +567.2804 6.373889 +568.2836 1.753777 +585.2913 100 +586.2946 29.50553 +587.297 6.324008 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +119.049 4.108496 +123.0439 52.023565 +124.0474 3.36596 +127.039 1.313246 +137.0234 1.319383 +139.0388 100 +140.0422 6.507932 +143.0491 3.350618 +147.044 26.755853 +148.0474 2.111012 +151.0387 2.335 +153.0546 1.399159 +159.0439 1.135283 +161.0597 18.971495 +162.063 1.540303 +163.0389 2.933325 +165.0545 9.143629 +177.0545 2.807524 +179.0699 10.815869 +180.0736 1.083121 +181.0492 1.070848 +189.0544 5.265257 +207.0649 15.390752 +208.0687 1.791906 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +109.0297 5.53427 +123.0449 5.065986 +125.0242 14.133674 +137.0244 6.194125 +139.0401 2.59685 +149.0245 5.38527 +151.0401 7.024266 +161.0605 3.746275 +162.0323 2.405279 +165.0197 6.875266 +167.0347 2.93742 +179.0351 11.089825 +187.0402 4.512559 +188.0474 3.42699 +202.0633 4.108131 +203.0714 14.921243 +204.075 3.150277 +205.0505 18.624947 +206.0542 2.660707 +221.0817 9.237974 +227.071 4.512559 +245.0821 58.386547 +246.0853 9.557258 +247.0614 4.40613 +271.0618 2.298851 +289.0719 100 +290.0754 19.412516 +291.0772 3.341848 + +# SampleName = Ouabain +# InChI = InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 +# InChIKey = LPMXVESGRSUGHW-HBYQJFLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2728480000706 +# MSLevel = MS2 +# NumPeaks = 117 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010001000001000100000110000011100001011010011001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +85.0279 4.959827 +111.0445 3.763347 +117.0701 2.438176 +119.0858 1.325171 +125.0599 1.380822 +129.0549 27.080797 +130.0582 1.676463 +131.0857 4.872874 +133.1015 1.940802 +135.0806 1.126917 +141.07 9.098814 +143.0857 8.24667 +145.1013 6.545859 +147.0655 5.808494 +149.0962 1.272999 +153.0548 3.561615 +155.0856 4.876352 +157.1014 69.534973 +158.1046 7.491913 +159.1168 7.408438 +161.0963 2.994678 +163.0755 1.815589 +165.0911 1.363431 +167.0857 2.146012 +169.1012 5.90936 +171.0803 2.427742 +173.0961 1.899064 +175.1119 1.73907 +177.0911 3.68335 +179.1067 1.565163 +181.0862 5.735453 +183.1167 2.424264 +185.1325 1.672985 +187.1117 6.337171 +189.091 3.325102 +191.1063 1.864283 +193.1011 1.805155 +195.1168 2.52513 +197.1322 1.259087 +199.1116 1.206915 +203.1064 1.499078 +205.1223 1.342562 +207.1015 7.94755 +208.1051 1.026051 +209.1322 2.104275 +211.1118 1.14083 +213.1275 1.130395 +215.1063 1.359953 +219.1169 1.446906 +221.0807 7.717992 +223.0962 1.996452 +225.1268 1.095614 +227.1063 1.352996 +233.1322 2.055581 +235.148 1.749504 +237.1274 1.73907 +239.1426 1.10257 +245.1323 1.186046 +247.148 1.55125 +249.1637 1.119961 +255.1377 1.464297 +259.1479 4.403325 +261.1636 1.453862 +271.1468 1.137352 +273.1635 5.102431 +274.1673 1.158221 +275.179 2.758165 +277.1588 2.048624 +279.138 1.175611 +281.1536 4.097249 +285.1632 1.839936 +289.1585 1.718201 +291.1744 6.76846 +292.178 1.672985 +293.1897 3.359883 +295.1694 2.945984 +301.1585 4.925046 +302.162 1.116483 +303.1743 4.201593 +305.1538 4.034642 +307.1693 2.528608 +309.1853 2.796424 +313.1587 1.592988 +319.1694 40.937707 +320.1728 9.241418 +321.1847 20.117561 +322.1882 4.389413 +323.1644 8.827519 +324.1676 2.097318 +325.1791 1.318215 +331.1694 13.606483 +332.1727 2.994678 +333.1841 1.902543 +337.18 67.900247 +338.1833 14.820354 +339.1949 14.013426 +340.199 3.071198 +341.1748 6.396299 +342.1781 1.373865 +349.1801 48.607005 +350.1835 11.196132 +351.1933 3.366839 +355.1907 100 +356.1941 20.416681 +357.1995 3.718132 +359.1856 1.690376 +367.1906 64.766443 +368.1939 13.255191 +369.1988 2.441654 +373.201 15.189037 +374.2045 3.036416 +385.2012 41.602031 +386.2045 9.352718 +387.2075 1.509513 +403.2117 15.102083 +404.2155 3.787694 +421.2225 2.97381 + +# SampleName = Velutin +# InChI = InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 +# InChIKey = ROCUOVBWAWAQFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +107.0496 1.098312 +123.008 1.586961 +124.0154 1.23158 +145.0652 1.974511 +167.034 13.020434 +173.0597 4.816029 +183.044 1.609938 +187.039 2.121565 +201.0544 6.447413 +211.0386 1.092185 +217.0494 1.438375 +229.0494 4.863515 +243.065 13.643883 +244.0695 2.296192 +257.0443 15.426917 +258.0477 2.207347 +271.0601 8.172237 +272.0679 100 +273.0711 15.040899 +274.0733 1.951533 +285.0391 1.200944 +300.0627 14.667136 +301.0661 2.274746 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2787200000448 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +137.0241 6.047565 +151.0034 9.139298 +178.9984 19.037373 +180.0014 1.91393 +192.0062 1.721404 +289.0357 1.732729 +317.03 100 +318.0335 17.259343 +319.0347 3.680634 + +# SampleName = DELTA-TRIDECALACTONE +# InChI = InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3 +# InChIKey = RZZLMGATMUAJPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.276007999991 +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000001000101110100001000111001000010000010001001010110101100111000000000000000000000000000 +83.0851 1.724051 +85.1008 1.243743 +95.0854 3.513828 +97.1011 6.097376 +99.0807 1.102179 +101.0595 1.779665 +107.0859 3.013297 +109.1012 2.543101 +111.117 7.502907 +115.0756 6.916427 +121.1015 9.232014 +123.1168 3.03352 +125.0963 10.046008 +129.0912 5.814247 +135.1169 7.614136 +137.1325 2.618939 +139.112 13.281763 +140.1151 1.193185 +143.107 7.366399 +149.1326 1.597654 +151.1483 1.167905 +153.1278 7.366399 +157.1226 6.446231 +171.1383 3.079023 +177.164 98.756257 +178.1674 13.989585 +195.1746 100 +196.178 13.49411 +213.1853 48.677891 +214.1888 7.442237 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2787200000448 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +317.0305 100 +318.0337 18.011452 +319.0362 3.227486 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2787200000448 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0145 4.726284 +109.0298 5.066304 +125.0246 4.318259 +137.0244 66.031962 +138.0276 8.84053 +151.0037 100 +152.0078 8.568514 +165.0193 14.552873 +169.0142 20.061204 +178.9988 70.316219 +180.0021 7.446447 +192.007 4.454267 +193.0134 4.386263 +271.0256 7.684461 +289.0368 4.862292 +299.0193 4.352261 +317.0306 36.518191 +318.0341 6.086365 + +# SampleName = DELTA-TRIDECALACTONE +# InChI = InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3 +# InChIKey = RZZLMGATMUAJPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.276007999991 +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000001000101110100001000111001000010000010001001010110101100111000000000000000000000000000 +81.0686 5.823986 +83.085 24.245039 +85.1005 7.592752 +93.0694 14.365833 +95.0853 40.681622 +97.1007 70.92321 +98.1043 6.471096 +99.0797 6.125971 +101.0592 8.11044 +107.085 43.874029 +108.0882 4.70233 +109.1008 30.284728 +111.1164 47.195858 +112.1203 4.572908 +113.0957 7.851596 +115.0753 11.561691 +121.1006 100 +122.1039 8.11044 +123.1164 9.706644 +125.0956 44.60742 +129.0908 5.737705 +135.1164 65.746333 +136.1198 8.843831 +137.1319 5.953408 +139.1112 48.921484 +140.1143 5.306299 +149.132 8.843831 +151.1472 5.133736 +153.1266 18.075928 +177.1632 97.756687 +178.1668 9.836066 +195.1735 21.311475 +213.1848 5.220017 +216.1196 7.075065 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.272080000007 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.028 3.251732 +129.0547 13.447739 +147.0652 4.479846 +303.05 1.408537 +319.0449 100 +320.0483 14.283225 +321.0503 2.187641 + +# SampleName = DIHYDROJASMONE +# InChI = InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3 +# InChIKey = YCIXWYOBMVNGTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2711959999765 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000001001000000001000101110100000000111001000000000010001011010110000100011000000000000000000000000000 +79.0531 8.568249 +81.0695 25.18546 +91.0545 23.330861 +93.0699 57.529674 +94.0735 4.525223 +95.049 20.215134 +97.0649 96.847181 +98.0683 8.345697 +105.0449 21.216617 +107.0856 34.755193 +108.0899 3.820475 +109.0649 45.771513 +110.0726 44.621662 +111.0804 93.916914 +112.0837 6.231454 +119.0607 5.712166 +123.0805 26.075668 +125.0962 92.284866 +126.0997 8.790801 +127.0756 6.750742 +137.0959 9.532641 +139.112 14.428783 +167.143 100 +168.1464 12.574184 + +# SampleName = DELTA-UNDECALACTONE +# InChI = InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3 +# InChIKey = YZRXRLLRSPQHDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2758799999804 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000001000101110100001000111001000010000010001001010110101100111000000000000000000000000000 +81.07 6.005362 +83.0851 52.439678 +93.0694 25.898123 +95.0853 16.836461 +97.0647 33.136729 +107.0855 48.900804 +109.1007 23.217158 +111.0804 29.115282 +121.1008 26.058981 +123.1169 11.313673 +125.096 22.734584 +149.1322 100 +150.1359 10.455764 +167.1424 17.962466 + +# SampleName = Ouabain +# InChI = InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 +# InChIKey = LPMXVESGRSUGHW-HBYQJFLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2728480000706 +# MSLevel = MS2 +# NumPeaks = 153 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010001000001000100000110000011100001011010011001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +83.0483 1.574771 +85.0278 7.01119 +105.0699 2.360122 +107.0857 1.936928 +109.0654 1.188199 +111.0442 5.167854 +117.07 6.115972 +119.0857 3.934893 +121.065 2.054934 +123.0807 1.249237 +125.0599 3.031536 +129.0552 21.277721 +130.0589 1.293998 +131.0857 11.243133 +132.0893 1.147508 +133.1014 5.774161 +135.0806 2.636826 +137.0604 1.23703 +139.0758 1.114954 +141.0701 19.157681 +142.074 2.746694 +143.0857 24.382503 +144.0892 2.889115 +145.1015 15.344863 +146.1049 1.745677 +147.0806 5.371312 +149.0961 3.499491 +151.0754 1.220753 +153.0547 6.290946 +155.0856 10.242116 +156.0893 1.249237 +157.1014 100 +158.1047 12.602238 +159.1169 15.328586 +160.1205 1.965412 +161.0961 7.975585 +163.0754 5.908444 +165.0909 2.681587 +167.0855 5.228891 +169.1011 13.802645 +170.1047 2.299084 +171.0805 5.18413 +173.0958 4.862665 +175.1116 3.495422 +177.0909 6.76297 +179.0706 3.446592 +179.1065 2.791455 +181.101 8.089522 +182.1053 1.48118 +183.1165 6.31943 +185.1323 3.511699 +187.1116 11.564598 +188.1153 1.786368 +189.0908 6.331638 +191.1065 2.461851 +193.0864 4.321465 +195.1165 6.730417 +196.1214 1.599186 +197.1317 3.092574 +199.1115 3.666328 +203.1063 2.17294 +205.1008 2.343845 +207.1015 11.324517 +208.1046 1.542218 +209.1322 5.412004 +211.1115 2.579858 +213.1271 2.250254 +215.1062 2.278739 +217.1011 1.745677 +219.1163 3.755849 +220.1212 1.143438 +221.0804 9.468973 +222.0843 1.424212 +223.0962 3.202442 +225.1268 2.392675 +227.1065 3.674466 +229.1218 1.147508 +231.1161 2.91353 +233.1319 4.956256 +234.137 1.363174 +235.1478 4.655137 +237.1269 3.589013 +239.1427 2.543235 +241.1221 1.615463 +245.1317 2.791455 +247.1472 3.576806 +249.1131 1.440488 +249.1632 2.8647 +251.1428 1.253306 +253.1221 2.290946 +255.1379 2.356053 +257.1318 1.786368 +259.1477 7.755849 +260.152 2.091556 +261.1628 3.003052 +263.1787 1.949135 +265.1223 1.485249 +267.1378 1.550356 +269.1531 1.171923 +271.1462 1.725331 +273.1636 9.212614 +274.167 2.205493 +275.1785 4.179044 +277.1584 3.991862 +279.1378 2.632757 +281.1534 9.603255 +282.1568 1.97355 +283.1469 1.391658 +285.1633 2.966429 +287.1435 1.119023 +289.1583 2.437436 +291.174 7.255341 +292.1767 1.717192 +293.1537 3.658189 +295.1689 4.858596 +296.1721 1.167854 +301.1583 6.474059 +302.1616 1.131231 +303.1737 5.273652 +304.1774 1.326551 +305.1535 5.143438 +306.1574 1.257375 +307.1687 3.670397 +309.1844 4.329603 +313.1584 2.209563 +319.169 32.927772 +320.1724 7.304171 +321.1844 21.330621 +322.188 4.948118 +323.1637 11.471007 +324.1671 2.445575 +325.1781 1.428281 +331.1689 12.427263 +332.1725 2.994914 +333.1816 1.269583 +337.1796 38.522889 +338.1828 8.264496 +339.1945 8.358087 +340.1989 1.82706 +341.1746 4.980671 +349.1797 36.602238 +350.183 8.077314 +351.191 1.761953 +355.1901 49.847406 +356.1938 11.11292 +357.1983 1.936928 +367.1902 26.998983 +368.1934 6.168871 +369.1971 1.143438 +373.201 1.371312 +385.2009 12.724313 +386.2042 2.799593 +403.2111 3.145473 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +93.0346 7.811983 +107.014 22.641509 +109.0294 4.137703 +121.0291 57.298908 +122.0323 6.190003 +124.0163 6.1238 +139.0398 19.695465 +148.0159 3.47567 +149.024 18.801721 +151.0034 100 +152.0085 8.805031 +159.0445 5.196955 +161.0243 5.92519 +163.0389 4.568024 +164.0109 11.982787 +169.014 16.219795 +178.9979 12.181397 +187.0401 4.832837 +193.0138 3.574975 +201.056 4.104601 +211.0398 4.336312 +227.0351 5.064548 +243.0293 3.508772 +245.045 7.878186 +256.038 3.574975 +301.0346 4.733532 + +# SampleName = DELTA-UNDECALACTONE +# InChI = InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3 +# InChIKey = YZRXRLLRSPQHDK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2758799999804 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000001000101110100001000111001000010000010001001010110101100111000000000000000000000000000 +83.0852 3.775721 +93.0701 1.518279 +95.0859 2.42392 +97.065 4.395019 +101.0594 1.458347 +107.0852 2.963308 +109.1013 4.701338 +111.0805 7.071985 +115.0754 4.434974 +121.1014 3.376174 +123.1168 2.94999 +125.1326 6.592528 +129.0913 4.501565 +139.1483 1.231937 +143.1068 2.264101 +149.1326 92.568422 +150.1362 9.928747 +167.1432 100 +168.1467 11.180662 +185.1537 38.256642 +186.1569 4.301791 +187.1578 2.397283 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.272080000007 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.0275 5.454828 +111.0078 1.537146 +129.0548 5.309081 +137.0233 1.373909 +153.0183 10.007968 +165.0184 5.448998 +179.0337 1.679007 +183.0289 1.214559 +195.0289 1.249538 +217.0494 2.565149 +245.0441 6.065023 +263.0547 1.735362 +273.039 8.53495 +274.0422 1.32144 +290.042 2.316407 +301.0343 2.604015 +303.0495 1.371966 +319.0448 100 +320.0482 13.595289 +321.0501 2.285315 + +# SampleName = gamma-Undecalactone +# InChI = InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1 +# InChIKey = PHXATPHONSXBIL-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2758799999804 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000000000001000000000001000101110100001000111001000010000010001001010110101100011000000000000000000000000000 +83.0852 3.850533 +93.0699 1.759089 +95.0856 1.913331 +97.065 4.500551 +101.0598 1.557106 +107.0857 3.450239 +109.1014 5.213 +111.0806 6.909658 +115.0756 4.458318 +121.1015 3.621006 +123.1171 2.840617 +125.1328 6.250459 +129.0913 4.047007 +143.1069 1.799486 +149.1328 100 +150.1362 10.214837 +167.1434 97.74697 +168.1468 10.33419 +185.1538 21.672787 +186.1575 2.175909 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.272080000007 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.0279 4.222228 +129.0549 3.741618 +273.0392 1.010938 +319.0451 100 +320.0484 14.093215 +321.0503 2.192703 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +95.0505 11.744084 +97.0296 13.05872 +109.0294 53.98773 +121.0291 26.468011 +122.0365 12.357581 +123.0449 100 +125.024 85.013146 +137.0243 44.609991 +138.0316 12.971078 +139.0395 21.822962 +149.0244 35.670465 +150.0319 11.831727 +151.0399 60.122699 +159.0453 12.883436 +161.0615 26.205083 +162.0318 13.584575 +163.0395 15.162138 +164.0108 21.121823 +165.0193 21.647677 +167.0351 9.290096 +175.0397 11.656442 +179.0346 23.488168 +187.0394 21.910605 +188.0473 18.49255 +202.0633 21.560035 +203.0712 78.089395 +205.0505 55.477651 +221.0815 87.116564 +222.0863 11.393514 +227.0706 13.672217 +245.0814 40.92901 +289.0715 13.75986 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746719999941 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +95.0493 1.563988 +105.0337 12.519229 +117.0338 1.699509 +123.0442 100 +124.0477 7.537909 +133.0287 44.513222 +134.0321 4.036334 +135.0442 2.699436 +151.039 4.886089 +179.0339 18.086587 +180.0372 1.706835 + +# SampleName = gamma-Undecalactone +# InChI = InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1 +# InChIKey = PHXATPHONSXBIL-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2758799999804 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000000000001000000000001000101110100001000111001000010000010001001010110101100011000000000000000000000000000 +69.0695 8.609272 +79.0537 8.692053 +81.069 20.115894 +83.085 84.437086 +91.0543 17.05298 +93.0699 56.125828 +95.0855 30.711921 +97.065 68.377483 +101.0594 10.264901 +105.0704 16.307947 +107.0858 100 +108.0894 9.850993 +109.1013 28.062914 +111.0804 29.718543 +121.1017 29.387417 +123.1176 13.245033 +125.0962 22.599338 +149.1326 13.65894 + +# SampleName = Velutin +# InChI = InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 +# InChIKey = ROCUOVBWAWAQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +255.0301 22.222858 +256.0332 3.063445 +270.0534 10.444343 +271.058 2.061383 +283.025 38.244388 +284.028 5.622996 +297.0408 1.55749 +298.0485 100 +299.0518 18.340586 +300.0542 2.668346 +313.072 3.624599 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746719999941 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +77.0374 3.668951 +89.0371 1.676331 +95.0487 5.282024 +105.0338 36.721139 +106.0377 3.215604 +123.044 100 +124.0474 7.548761 +133.0284 28.750659 +134.0325 3.41592 +179.0336 1.655245 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +121.0286 3.520564 +137.0235 14.156028 +149.0233 5.721429 +185.0594 4.491895 +203.0701 1.288961 +213.0542 10.774811 +214.0575 1.377077 +231.0647 5.016496 +241.049 7.684584 +242.0525 1.073792 +258.0519 1.961106 +259.0594 1.743888 +269.0441 4.145577 +287.0547 100 +288.0582 14.168323 +289.0601 1.965204 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.272080000007 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.0279 2.422195 +129.0549 6.427373 +147.0655 1.246202 +303.0497 1.182575 +319.0449 100 +320.0482 14.307184 +321.05 2.426583 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +119.0492 6.640727 +123.0441 2.940319 +147.0442 37.677518 +148.0475 3.339661 +153.0184 100 +154.0218 6.280768 +255.0654 1.176758 +273.076 5.070141 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799199999736 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +463.0881 100 +464.0915 21.105903 +465.094 4.750246 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +303.0507 100 +304.0541 13.902409 +305.056 2.101302 + +# SampleName = Velutin +# InChI = InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 +# InChIKey = ROCUOVBWAWAQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +132.0215 1.649337 +151.0034 1.701127 +183.0447 2.701088 +199.0398 1.099558 +211.0397 1.195172 +227.035 1.792757 +255.0302 100 +256.0333 17.102904 +257.0355 2.298713 +283.0246 3.62137 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2773279999865 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +177.0193 100 +178.0228 10.599364 +179.0241 1.118281 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +93.0342 1.466227 +95.0492 1.194399 +109.0284 2.388797 +111.0442 1.828666 +115.0545 1.326194 +117.0703 1.037891 +121.0286 22.940692 +122.0328 1.581549 +123.0442 5.576606 +128.0622 2.125206 +129.0698 4.744646 +133.0286 1.433278 +137.0236 100 +138.0269 8.00659 +139.0543 3.739703 +141.07 2.240527 +145.065 1.655684 +147.0442 2.397035 +149.0235 19.843493 +150.0294 2.454695 +155.0605 1.367381 +157.0649 23.550247 +158.0683 2.668863 +160.0518 1.334432 +161.0599 2.627677 +163.0387 5.823723 +167.0489 3.228995 +168.0558 1.540362 +169.0641 1.21911 +171.044 2.644152 +175.0759 3.15486 +177.0183 1.540362 +179.0334 1.952224 +184.0517 2.331137 +185.0596 37.306425 +186.063 4.843493 +187.0395 1.30972 +189.0545 3.047776 +191.0341 2.660626 +195.0453 3.525535 +197.0594 2.438221 +199.0385 1.021417 +201.0546 1.663921 +203.0703 4.324547 +205.049 1.235585 +212.0465 3.591433 +213.0544 71.622735 +214.0577 8.492586 +216.0415 3.097199 +217.049 1.705107 +223.0385 5.897858 +229.0494 2.52883 +230.0567 1.672158 +231.0646 9.514003 +232.0684 1.186161 +241.0494 23.714992 +242.0531 3.756178 +251.0333 1.046129 +258.0519 5.799012 +259.0591 2.825371 +269.0443 10.889621 +270.0484 1.680395 +287.0548 42.355848 +288.0583 6.680395 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746719999941 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +123.0441 28.973318 +124.0473 1.981221 +133.0285 22.30641 +134.0317 1.80902 +135.0441 4.339472 +151.039 12.998477 +152.0424 1.078524 +179.0338 100 +180.0371 9.521824 + +# SampleName = Velutin +# InChI = InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 +# InChIKey = ROCUOVBWAWAQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +255.0299 100 +256.0331 15.539647 +257.0359 1.810223 +270.0531 5.996079 +271.0561 1.030505 +283.0248 30.906023 +284.0282 4.422963 +297.0403 1.842141 +298.0479 14.632256 +299.0519 2.24796 + +# SampleName = Velutin +# InChI = InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 +# InChIKey = ROCUOVBWAWAQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +283.0246 2.067071 +298.0483 100 +299.0516 18.683145 +300.0537 2.659728 +313.0717 82.415438 +314.0751 15.654814 +315.0777 2.529633 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +301.0355 100 +302.039 18.75889 +303.0412 3.023758 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2773279999865 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +105.0349 9.088735 +121.0294 1.16001 +133.0294 29.998804 +134.0326 2.965798 +139.0397 1.040421 +149.0245 7.994499 +177.0194 100 +178.0228 11.319062 +179.0243 1.698158 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2779600000104 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0195 29.298246 +93.035 32.982456 +121.0293 100 +122.0325 14.298246 +135.0088 28.859649 +139.0397 43.070175 +149.0237 14.385965 +153.0192 18.77193 +167.0511 9.561404 +182.0375 10.438596 +183.0451 14.736842 +185.0614 12.017544 +211.0395 21.578947 +239.0349 13.157895 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +137.0236 4.213966 +153.0184 6.671174 +163.0392 1.084476 +165.0184 4.327578 +183.0288 1.278837 +201.0546 2.208388 +229.0495 7.643916 +247.0601 2.192427 +257.0444 6.004526 +274.0472 1.802766 +285.0394 3.665624 +303.0502 100 +304.0535 13.842803 +305.0554 2.281626 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +93.0348 28.431373 +107.0143 37.85822 +108.0212 7.918552 +109.0289 10.633484 +121.0294 100 +122.033 8.371041 +124.0166 12.066365 +133.029 12.292609 +139.0396 41.930618 +148.0166 8.6727 +149.0247 17.571644 +151.0033 59.049774 +152.0072 9.577677 +159.0444 16.365008 +161.0247 12.971342 +163.0038 8.371041 +164.0106 9.803922 +169.0149 9.049774 +227.0354 9.125189 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +121.0293 4.877591 +149.0243 1.510177 +151.0037 28.383829 +152.0073 1.969796 +169.0147 2.082356 +178.9987 24.875715 +180.0023 1.969796 +257.0459 1.397617 +273.04 5.68427 +301.0352 100 +302.0386 18.759966 +303.0409 2.926555 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2776799999872 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +180.069 1.196572 +181.077 100 +182.0802 14.85474 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +95.0493 1.507832 +109.0285 3.791539 +111.0078 4.738203 +117.0698 1.112575 +121.0285 7.251257 +123.0442 4.245352 +127.0394 1.229688 +131.0493 1.839653 +133.0281 1.36144 +135.0444 2.991265 +137.0235 46.142585 +138.0269 3.488996 +145.0649 4.660128 +149.0236 4.28927 +151.0389 1.093056 +153.0184 100 +154.0216 6.494901 +155.0493 8.515103 +157.0647 1.332162 +159.044 1.907969 +161.0597 3.957449 +163.0389 8.363832 +165.0181 22.963939 +166.0246 3.737862 +173.0597 11.799151 +174.0626 1.249207 +177.0544 2.420339 +179.0338 4.518616 +183.0437 9.803347 +184.0491 1.473674 +187.0388 6.958474 +191.0336 2.678964 +195.0286 2.644806 +200.0463 1.117455 +201.0543 35.983019 +202.0578 3.952569 +205.0488 3.362124 +207.0289 2.254428 +211.0385 4.211194 +213.0539 1.224808 +215.0335 1.434636 +217.0488 1.215049 +219.0645 4.211194 +228.0414 5.357927 +229.0491 70.570439 +230.0526 8.119846 +232.0362 2.103157 +233.0432 1.166252 +239.0334 4.391744 +245.044 2.088518 +246.0512 1.454155 +247.0596 7.01215 +248.0633 1.176011 +257.044 30.932514 +258.0483 4.777241 +274.0469 9.749671 +275.0526 2.439858 +285.039 13.404577 +286.0442 2.483775 +303.0497 67.403504 +304.0528 11.013517 +305.0548 1.781096 + +# SampleName = PYRIMETHAMINE +# InChI = InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +# InChIKey = WKSAUQYGYAYLPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800959999881 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000010010000000010000000000001111010001001000100000011000100110001101000011110000000010110010000101100101100011010111101000000000000000000000000000 +249.0903 100 +250.0931 9.592776 +251.0873 23.705056 +252.0901 2.092873 + +# SampleName = Claussequinone +# InChI = InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3 +# InChIKey = PDAKXMIQFUHWQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010001000001000100000000000010001000011010001000100110000000000001110000000111110011110001011110101101111000000000000000000000000000 +95.0493 1.170861 +105.0337 1.531126 +107.0492 1.401325 +119.0493 1.027815 +121.0651 6.410596 +123.0444 100 +124.0478 7.17351 +125.0599 2.434437 +131.0492 1.141722 +133.0287 96.543046 +134.0325 7.284768 +135.0442 6.596026 +137.0599 22.58543 +138.0635 1.780132 +147.0444 3.607947 +148.0513 1.202649 +149.0599 8.490066 +153.0549 24.72053 +154.0584 2.074172 +157.0648 1.295364 +162.0313 6.580132 +163.0382 2.333775 +164.0461 1.14702 +165.0548 55.271523 +166.0582 5.380132 +171.0803 1.207947 +177.0547 68.111258 +178.0583 6.47947 +181.0648 2.535099 +185.0595 2.312583 +198.0674 1.578808 +199.0751 3.282119 +209.0595 1.539073 +213.0908 1.14702 +226.0624 2.953642 +227.0698 5.205298 +241.086 4.368212 +255.0649 1.933775 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +95.0491 1.693681 +105.0339 3.062215 +107.0497 1.373386 +109.0286 4.042512 +111.008 3.290304 +115.0546 4.23663 +117.0699 3.862953 +121.0287 8.987673 +123.0443 4.552072 +127.0544 3.833835 +128.0615 1.907211 +131.0493 4.770455 +133.0287 2.343977 +135.0442 2.800155 +136.0155 1.659711 +137.0236 36.018635 +138.0271 2.572066 +139.0541 1.121033 +143.0493 1.591769 +145.0649 9.249733 +149.0235 2.945744 +151.0389 1.222945 +153.0184 100 +154.0217 6.236048 +155.0495 27.428904 +156.0531 2.795302 +157.0648 1.271474 +159.0439 3.008832 +160.0512 1.32971 +161.0597 3.911482 +163.0389 5.610017 +165.0182 7.376492 +166.0249 2.043094 +173.0597 15.87887 +174.0632 1.882947 +177.0545 1.868388 +179.0338 5.823547 +183.044 12.549743 +184.0503 3.630011 +187.039 7.575463 +191.0338 1.451034 +200.0465 3.222362 +201.0545 22.784626 +202.0583 2.606037 +203.034 3.222362 +205.0492 1.533534 +211.039 5.833252 +212.0439 1.11618 +215.0336 1.101621 +217.0497 1.834417 +219.0287 1.222945 +228.0415 5.13928 +229.0495 32.602155 +230.0527 4.168689 +232.0367 1.751917 +239.0338 3.042803 +245.0443 2.300301 +256.0364 1.378239 +257.0445 7.502669 +258.0497 1.552946 +274.0471 1.795594 +285.0397 3.469863 +303.0499 3.319422 + +# SampleName = Laxapur +# InChI = InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H +# InChIKey = QBPFLULOKWLNNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772639999812 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000000011100010000100110011110001010100101001111000000000000000000000000000 +239.0349 100 +240.0385 18.259224 +241.0398 3.248187 + +# SampleName = Laxapur +# InChI = InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H +# InChIKey = QBPFLULOKWLNNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772639999812 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000000011100010000100110011110001010100101001111000000000000000000000000000 +139.0554 10.016602 +167.0503 24.2114 +168.0539 4.067515 +182.0373 6.50249 +183.0451 7.775318 +193.0302 3.790814 +195.0452 7.609297 +210.0323 10.099613 +211.0404 100 +212.0433 14.609851 +238.0268 2.960708 +239.0347 57.055894 +240.0379 8.494743 + +# SampleName = Claussequinone +# InChI = InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3 +# InChIKey = PDAKXMIQFUHWQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010001000001000100000000000010001000011010001000100110000000000001110000000111110011110001011110101101111000000000000000000000000000 +123.0441 28.774499 +124.0475 1.946275 +133.0285 17.198103 +134.032 1.137193 +135.044 1.095328 +137.0596 1.768102 +147.044 1.263765 +149.0597 1.333866 +153.0547 11.818828 +163.0391 1.092407 +165.0547 100 +166.0581 7.799706 +177.0546 39.440555 +178.0582 4.053199 +227.0701 2.604446 +241.0857 2.862456 +255.0649 3.531336 +269.0807 1.272527 +287.0913 6.064707 +288.0947 1.042752 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +287.0556 100 +288.0588 13.345952 +289.0613 2.006195 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +105.0338 2.568148 +109.0285 4.487685 +111.0444 2.252608 +115.0547 4.259795 +121.0287 24.638443 +123.0444 5.337891 +127.04 3.190464 +128.0624 15.759488 +129.0698 10.062232 +131.0491 2.909983 +137.0236 100 +138.027 6.968183 +139.0543 23.402577 +140.0581 2.305198 +141.0697 2.647033 +145.0646 2.489263 +147.0443 3.164169 +149.0236 7.888509 +155.0604 6.863003 +157.0649 41.730213 +158.0683 5.197651 +160.052 2.454203 +163.0389 6.696468 +167.049 4.978526 +168.0565 4.00561 +171.044 2.173722 +184.052 8.598475 +185.0594 25.383469 +186.0634 3.891664 +187.039 3.93549 +195.0451 7.125953 +212.0462 4.47892 +213.0543 45.166097 +214.0577 6.310807 +216.0417 2.629503 +223.0387 4.610395 +229.0495 4.102025 +231.0646 1.910772 +241.0492 6.792883 +269.0442 5.057411 +287.0547 2.550618 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2779600000104 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +163.0033 1.898006 +285.0412 100 +286.0445 18.031058 +287.0469 2.26227 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2779600000104 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +121.0297 11.608266 +135.0087 13.369272 +149.0245 8.230009 +153.0195 24.222821 +154.0226 2.533693 +163.0038 30.440252 +164.0075 2.407907 +213.0563 2.30009 +229.051 4.204852 +241.051 4.707996 +257.0459 10.440252 +258.0494 2.048518 +285.0407 100 +286.0446 17.556155 +287.0463 2.587601 + +# SampleName = Laxapur +# InChI = InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H +# InChIKey = QBPFLULOKWLNNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772639999812 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000000011100010000100110011110001010100101001111000000000000000000000000000 +239.0352 100 +240.0382 16.359791 +241.0407 2.015427 + +# SampleName = 3-Hydroxy-beta-lapachone +# InChI = InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3 +# InChIKey = MFHPSBRWDZUZHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2749280000153 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010011000000100010000000001100001000110110011110011010110101101111000000000000000000000000000 +189.0549 5.638519 +223.0755 1.484332 +241.0862 28.80685 +242.0895 3.416528 +259.0969 100 +260.1002 13.404742 +261.1069 1.787992 + +# SampleName = Laxapur +# InChI = InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H +# InChIKey = QBPFLULOKWLNNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772639999812 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000000011100010000100110011110001010100101001111000000000000000000000000000 +91.019 11.332128 +117.0352 9.825196 +127.0556 6.329114 +139.0555 25.075347 +141.0342 10.729355 +154.0419 11.091019 +165.035 11.452682 +167.0499 44.24352 +182.0376 50.150693 +183.0443 23.508137 +193.0298 7.534659 +210.0326 28.75226 +211.0405 100 +212.0433 16.033755 +239.0347 10.247137 + +# SampleName = 3-Hydroxy-beta-lapachone +# InChI = InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3 +# InChIKey = MFHPSBRWDZUZHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2749280000153 +# MSLevel = MS2 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010011000000100010000000001100001000110110011110011010110101101111000000000000000000000000000 +91.0546 1.578947 +103.0546 24.736842 +104.0585 3.039742 +105.0339 28.034372 +106.0375 2.427497 +113.0388 1.707841 +115.0547 54.822771 +116.0584 4.822771 +117.0699 2.953813 +119.0498 2.320086 +121.0292 1.578947 +127.0543 3.319012 +128.0625 16.315789 +129.0343 4.199785 +129.0698 7.153598 +131.0495 21.804511 +132.054 2.416756 +133.0288 6.197637 +141.0702 19.172932 +142.0772 6.820623 +143.0495 21.740064 +144.055 3.458647 +145.0649 3.49087 +147.0445 2.395274 +149.0235 2.835661 +151.0546 14.146079 +152.0624 100 +153.068 15.682062 +154.0752 2.910849 +155.0593 8.528464 +157.0652 3.737916 +159.0444 61.117078 +160.0482 7.175081 +165.0702 79.613319 +166.0765 22.395274 +167.085 12.932331 +168.0894 2.201933 +169.0649 14.779807 +170.071 3.190118 +171.0442 8.990333 +173.0593 1.385607 +176.0622 44.393126 +177.0689 18.421053 +178.0774 16.541353 +179.0608 8.936627 +180.0584 3.265306 +181.0649 16.487648 +182.0699 2.599356 +183.0442 3.974221 +187.0392 2.191192 +193.0649 2.07304 +194.0723 6.337272 +195.0802 10.365199 +196.0838 1.331901 +197.0599 5.252417 +198.0667 2.760473 +205.0652 3.329753 +209.0596 2.470462 +223.0753 3.243824 +224.0822 1.32116 +225.0547 1.729323 +226.0621 1.664876 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +287.0547 100 +288.058 13.136356 +289.0602 2.072738 + +# SampleName = Laxapur +# InChI = InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H +# InChIKey = QBPFLULOKWLNNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772639999812 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000000011100010000100110011110001010100101001111000000000000000000000000000 +167.0502 3.477589 +195.0448 4.451314 +210.0327 1.622875 +211.0402 28.62442 +212.0438 3.755796 +239.0351 100 +240.0387 15.332303 +241.0406 2.055641 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2779600000104 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0192 14.749403 +93.0348 11.264916 +109.0303 7.875895 +121.0292 100 +122.0321 8.066826 +135.0088 50.071599 +139.0399 43.054893 +140.0431 6.73031 +148.0166 8.210024 +149.0244 34.272076 +153.0193 37.852029 +163.003 5.346062 +183.0457 6.921241 +184.0521 4.821002 +185.0611 13.317422 +195.0452 4.821002 +201.0554 5.966587 +211.0402 18.806683 +227.034 6.539379 +229.0506 29.451074 +230.0531 5.298329 +239.0359 8.687351 +240.042 7.25537 +285.0405 6.443914 + +# SampleName = 3-Hydroxy-beta-lapachone +# InChI = InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3 +# InChIKey = MFHPSBRWDZUZHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2749280000153 +# MSLevel = MS2 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010011000000100010000000001100001000110110011110011010110101101111000000000000000000000000000 +103.0542 8.071279 +105.0337 15.216632 +106.0369 1.109364 +115.0543 16.221174 +116.058 1.677149 +119.0495 1.703354 +128.0622 5.660377 +129.0696 4.079315 +131.0492 16.133823 +132.0534 1.685884 +133.0285 6.795947 +141.0699 6.621244 +142.0771 4.594689 +143.0492 26.109364 +144.0546 3.162124 +145.0645 2.655486 +147.044 2.192523 +149.0232 3.022362 +151.0542 4.131726 +152.062 46.21768 +153.0682 10.455975 +154.0756 1.685884 +155.0494 4.603424 +157.0647 6.498952 +159.0441 100 +160.0479 9.739693 +161.0578 1.353948 +165.0698 34.119497 +166.0768 15.959119 +167.0853 31.586303 +168.0889 4.096785 +169.0647 5.712788 +170.0716 2.541929 +171.044 28.642558 +172.0477 3.249476 +173.0592 2.568134 +175.0388 1.17051 +176.062 18.640811 +177.0695 29.07058 +178.0761 10.307477 +179.0843 4.778127 +180.0571 2.742837 +181.0646 13.95877 +182.0702 2.393431 +183.0442 3.677498 +184.051 1.450035 +185.0957 1.380154 +187.0389 14.22956 +188.0441 2.236198 +189.0546 6.612509 +194.0724 7.826695 +195.0802 29.122991 +196.0837 3.747379 +197.0595 3.616352 +198.0672 5.153739 +199.039 1.825646 +200.0465 1.528651 +205.0648 15.050664 +206.0686 2.201258 +209.0592 2.795248 +210.0666 1.825646 +216.0782 2.01782 +223.0754 17.697414 +224.0815 7.084207 +225.0863 1.083159 +226.0622 6.350454 +227.0667 1.083159 + +# SampleName = 1,2-BENZENEDICARBOXYLIC ANHYDRIDE +# InChI = InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H +# InChIKey = LGRFSURHDFAFJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279987999965 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000010000001000010001000000000000000001000100000000110000011010001000100101001111000000000000000000000000000 +93.0337 17.676003 +111.0442 16.5405 +121.0396 100 +122.0432 6.54807 +149.0234 26.987131 + +# SampleName = 1,2-BENZENEDICARBOXYLIC ANHYDRIDE +# InChI = InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H +# InChIKey = LGRFSURHDFAFJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279987999965 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000010000001000010001000000000000000001000100000000110000011010001000100101001111000000000000000000000000000 +121.0286 2.447269 +149.0233 100 +150.0268 9.658937 + +# SampleName = Methyl-3-[(2-nitrobenzoyl)amino]benzoate +# InChI = InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18) +# InChIKey = OWQNWJPLMHWHSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2774839999852 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000001010000000000011100100001000000010100001010011111000100101100110101110101000101111111111000000000000000000000000000 +150.0189 33.293528 +151.0631 64.277131 +152.0663 4.252651 +269.0559 100 +270.0589 12.219842 +271.0611 1.379238 +301.0819 12.207901 +302.0851 1.834506 + +# SampleName = DIHYDROJASMONE +# InChI = InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3 +# InChIKey = YCIXWYOBMVNGTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2711959999765 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000001001000000001000101110100000000111001000000000010001011010110000100011000000000000000000000000000 +81.0695 1.074591 +93.0699 5.293758 +95.0855 1.942184 +97.0648 8.983728 +107.0856 3.954568 +109.065 3.77277 +111.0805 18.008856 +112.0839 1.384189 +123.0806 4.046368 +125.0962 17.141263 +126.0995 1.29419 +127.0755 1.416589 +137.0961 2.762978 +139.1119 2.766578 +167.1432 100 +168.1466 12.941896 + +# SampleName = 1,2-BENZENEDICARBOXYLIC ANHYDRIDE +# InChI = InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H +# InChIKey = LGRFSURHDFAFJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279987999965 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000010000001000010001000000000000000001000100000000110000011010001000100101001111000000000000000000000000000 +93.0333 7.425302 +111.0443 7.565162 +121.0287 70.432295 +122.0323 5.721551 +132.1017 2.0089 +149.0233 100 +150.0267 9.891926 +167.034 1.118881 + +# SampleName = Ginsenoside-Rb2 +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = NODILNFGTFIURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +217.1935 1.339884 +223.0595 1.277356 +241.069 1.759714 +259.0804 17.168379 +260.0838 2.000893 +265.0908 1.429209 +271.2405 1.57213 +277.091 6.413577 +278.0937 1.027244 +285.2558 1.697186 +289.0907 6.092005 +295.1014 100 +296.1048 12.192943 +297.1061 2.393926 +313.1118 3.331845 +325.1118 98.945958 +326.1154 13.559625 +327.1168 3.010272 +343.2985 1.009379 +351.3037 3.233586 +369.3134 5.216615 +370.3167 1.232693 +407.366 80.902188 +408.3694 24.403752 +409.3749 4.716391 +410.3808 1.205895 +421.1323 2.313533 +425.3767 95.855293 +426.3798 30.424297 +427.1433 2.411791 +427.3832 6.297454 +443.3869 18.81197 +444.3903 5.198749 +445.3925 1.027244 +449.378 1.205895 +457.154 15.489058 +458.1569 2.751228 +487.1649 3.742742 +515.3876 1.045109 +521.3987 1.527468 +533.3964 1.991961 +539.4086 2.447521 +551.4087 2.858419 +557.4193 3.412238 +569.4186 6.00268 +570.4219 2.277803 +575.4287 2.831621 +576.4347 1.161233 +587.4294 12.871818 +588.4326 4.171505 +589.4372 1.447075 +605.4396 13.166592 +606.4446 4.95757 +607.4494 1.259491 +719.4715 1.581063 +737.48 1.134435 +749.4809 5.207682 +750.4847 1.974096 +767.491 1.429209 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +115.0545 13.929132 +142.0653 7.303118 +156.0807 1.060202 +168.0681 5.955345 +182.0837 4.395729 +183.0918 100 +184.0948 10.789113 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2776799999872 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +140.0502 8.319144 +164.0391 2.773048 +165.0459 100 +166.0486 13.42739 +167.0619 3.551447 +180.069 9.316468 +181.0769 6.49477 + +# SampleName = Ouabain +# InChI = InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 +# InChIKey = LPMXVESGRSUGHW-HBYQJFLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2728480000706 +# MSLevel = MS2 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010001000001000100000110000011100001011010011001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +111.0438 2.257655 +129.0542 16.60185 +130.0576 1.07868 +147.0646 6.160963 +157.1008 6.142541 +319.1681 5.989029 +320.1714 1.332487 +321.1829 1.496234 +331.1682 1.346815 +333.1831 1.056165 +337.1786 43.2168 +338.1821 8.670378 +339.1926 3.807107 +349.1785 8.093172 +350.1818 1.874898 +351.1938 4.196005 +355.1892 47.019813 +356.1926 9.620108 +357.2025 3.541019 +367.189 28.281071 +368.1923 5.933765 +369.204 8.557803 +370.2076 1.811446 +373.1996 73.200835 +374.203 14.200917 +375.2057 2.048878 +385.1996 77.333388 +386.2029 15.979614 +387.2082 2.986327 +403.2101 100 +404.2135 20.24521 +405.2163 3.495988 +421.2205 30.272638 +422.2239 6.91829 +423.227 1.1626 +439.2311 77.56468 +440.2345 16.071721 +441.2367 3.021123 +465.2257 1.486 +477.2253 1.490093 +483.2358 1.19535 +495.2357 3.700671 +496.2396 1.131898 +513.2462 5.377026 +514.2494 1.666121 +531.2567 4.893974 +532.2597 1.348862 +549.2671 4.891927 +550.2702 1.40208 +567.2776 3.757983 +568.281 1.062306 +585.2881 16.198625 +586.2916 4.546013 +587.294 1.164647 + +# SampleName = Methyl-3-[(2-nitrobenzoyl)amino]benzoate +# InChI = InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18) +# InChIKey = OWQNWJPLMHWHSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2774839999852 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000001010000000000011100100001000000010100001010011111000100101100110101110101000101111111111000000000000000000000000000 +78.0329 1.818084 +92.0255 5.504456 +104.0257 3.101859 +105.0329 1.82167 +115.0544 1.280189 +119.0369 100 +120.0408 7.073315 +121.0292 4.511143 +137.0474 31.050867 +138.0504 1.979452 +150.0187 33.457049 +151.0629 12.147455 +152.064 1.402112 +166.0652 1.118821 +167.0729 5.538522 +168.0701 1.228193 +179.0725 2.784501 +195.0678 3.144891 + +# SampleName = Methyl-3-[(2-nitrobenzoyl)amino]benzoate +# InChI = InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18) +# InChIKey = OWQNWJPLMHWHSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2774839999852 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000001010000000000011100100001000000010100001010011111000100101100110101110101000101111111111000000000000000000000000000 +119.0368 1.828286 +121.0287 2.624716 +150.019 100 +151.0632 89.312095 +152.0663 6.318922 +183.0554 3.913005 +195.068 1.984947 +197.0711 4.605286 +269.0559 66.569228 +270.059 7.982671 +271.0613 1.026606 + +# SampleName = beta-Lapachone +# InChI = InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 +# InChIKey = QZPQTZZNNJUOLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010001000000100110100000000100001000110000011111011010110101101111000000000000000000000000000 +77.0374 1.136177 +95.0494 2.50452 +103.0547 56.023997 +104.0579 4.057774 +105.0342 51.775148 +106.0375 3.490713 +113.0392 5.561719 +115.0548 5.672666 +117.0702 1.705293 +127.0546 6.467784 +128.0621 3.1476 +129.07 2.003205 +131.0496 32.807364 +132.0533 2.518902 +141.0705 2.463429 +143.0497 1.245069 +145.0651 4.298159 +149.0237 2.412064 +152.0627 1.951841 +153.0702 2.859961 +154.077 1.277942 +155.05 18.088429 +156.0534 1.921022 +157.0652 1.232742 +159.0445 100 +160.048 8.890122 +165.0701 3.143491 +171.0444 1.107413 +178.078 5.510355 +179.0844 1.779257 +181.0651 3.718771 +183.0443 1.958005 +187.0392 2.38741 + +# SampleName = N,N-Diethyl-2-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3 +# InChIKey = ZFIIUAIWXACNKN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110010011000100100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +135.0443 100 +136.0474 6.664458 +208.1331 6.12026 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782479999773 +# MSLevel = MS2 +# NumPeaks = 141 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +91.0539 2.488038 +93.0703 3.032297 +95.0855 4.354067 +105.0704 9.916268 +107.0857 9.599282 +109.1015 5.287081 +115.0546 2.739234 +117.0706 5.011962 +119.0859 21.052632 +120.0895 1.722488 +121.0653 58.684211 +122.0688 4.066986 +123.0808 4.557416 +125.06 4.360048 +128.0625 5.424641 +129.0701 4.671053 +131.0859 12.296651 +132.057 3.767943 +133.1016 5.801435 +135.0808 22.864833 +136.0845 2.326555 +137.0966 3.797847 +141.0705 4.754785 +142.0773 3.223684 +143.0858 17.511962 +144.0574 2.332536 +145.065 16.501196 +146.0722 3.666268 +147.0807 100 +148.0842 8.588517 +149.0961 5.657895 +151.0758 1.854067 +153.0702 1.614833 +155.0855 6.782297 +156.0927 2.111244 +157.1013 5.950957 +158.0725 11.543062 +159.0805 31.788278 +160.0852 4.37201 +161.0961 18.157895 +162.0994 2.093301 +163.0756 2.380383 +165.07 3.19378 +166.0773 1.66866 +167.0854 3.941388 +169.1009 4.551435 +170.0722 2.942584 +171.0804 44.898325 +172.0853 6.393541 +173.096 21.883971 +174.0996 2.858852 +175.1115 2.673445 +177.0912 1.429426 +178.0779 2.488038 +179.0856 8.624402 +180.0929 3.923445 +181.1005 4.282297 +182.0722 3.648325 +183.0801 6.273923 +184.0876 3.373206 +185.0959 15.161483 +186.1003 2.392344 +187.1114 4.700957 +189.071 2.200957 +190.0771 2.799043 +191.0855 3.385167 +192.0926 4.318182 +193.1007 7.236842 +194.108 6.381579 +195.08 9.437799 +196.0876 9.988038 +197.0955 14.348086 +198.102 4.92823 +199.1111 4.413876 +203.0846 2.960526 +204.0927 8.032297 +205.0997 4.437799 +206.1074 4.001196 +207.1164 4.844498 +208.0878 10.921053 +209.0954 17.302632 +210.1025 8.899522 +211.111 11.656699 +212.118 5.149522 +213.1265 5.179426 +215.1063 1.758373 +216.0927 1.656699 +217.1007 2.482057 +218.1083 1.746411 +219.1164 7.308612 +220.087 2.517943 +221.0956 10.376794 +222.1034 29.180622 +223.1102 17.01555 +224.118 7.350478 +225.126 5.580144 +226.0985 2.099282 +227.1429 2.314593 +229.1007 2.505981 +230.1076 2.661483 +231.1158 2.667464 +232.0886 1.196172 +233.0957 4.802632 +234.1031 5.62799 +235.1111 12.607656 +236.1177 4.366029 +237.1269 16.555024 +238.131 3.558612 +239.1423 4.611244 +240.1141 1.046651 +242.1094 1.022727 +243.1165 2.912679 +244.1234 1.59689 +245.0962 3.672249 +246.1038 3.223684 +247.1112 7.595694 +248.1187 8.570574 +249.1262 7.98445 +250.1325 2.553828 +251.1421 2.482057 +252.1496 2.697368 +253.1226 1.632775 +259.1113 4.061005 +260.1179 2.595694 +261.1267 7.440191 +262.1344 8.092105 +263.1421 13.755981 +264.1481 4.934211 +265.1558 1.375598 +271.1109 1.907895 +272.1177 1.423445 +273.1274 2.08134 +274.135 1.716507 +275.1418 1.937799 +276.1498 2.266746 +277.1579 2.715311 +278.1654 2.338517 +279.1732 2.70933 +281.1529 1.489234 +286.1349 1.931818 +291.1374 1.064593 + +# SampleName = Methyl-3-[(2-nitrobenzoyl)amino]benzoate +# InChI = InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18) +# InChIKey = OWQNWJPLMHWHSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2745159999954 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000001010000000000011100100001000000010100001010011111000100101100110101110101000101111111111000000000000000000000000000 +122.0243 3.492668 +140.0354 1.34511 +221.1188 1.033368 +299.0678 100 +300.0709 20.170881 +301.0727 2.794135 + +# SampleName = Ginsenoside-Rb1 +# InChI = InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 +# InChIKey = GZYPWOGIYAIIPV-JBDTYSNRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752040000523 +# MSLevel = MS2 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +325.1124 58.714212 +326.1158 8.053052 +327.117 1.604257 +343.1226 15.315888 +344.1265 2.557281 +407.3668 7.540801 +408.3697 2.410356 +425.3771 12.294008 +426.3807 4.197276 +443.3875 4.741294 +444.3905 1.596315 +451.1451 1.187309 +487.1653 73.549617 +488.1688 13.183497 +489.1711 3.315729 +505.1758 32.005718 +506.1793 5.392527 +507.1817 1.381885 +523.1863 2.068856 +587.4305 3.355438 +588.4334 1.604257 +605.4408 8.334988 +606.4439 2.771711 +613.1963 1.040384 +649.2183 78.58873 +650.2215 17.186197 +651.2234 5.27737 +667.2288 84.993845 +668.2323 19.695827 +669.2338 5.749911 +685.2394 26.811738 +686.2425 7.044435 +686.4681 2.477862 +686.9701 2.136362 +687.2441 1.953699 +687.4699 1.159512 +749.4826 7.096057 +750.4863 2.85113 +767.4937 56.923321 +767.996 6.559981 +768.4973 21.760712 +768.9992 1.497042 +769.4999 6.420998 +770.5024 1.346146 +785.5039 27.725053 +786.5077 10.991542 +787.5099 3.19263 +848.5206 5.217806 +849.0228 4.221102 +849.5235 2.12842 +850.0259 1.310408 +857.5249 1.953699 +858.0264 1.826629 +911.5349 2.152246 +912.5388 1.060239 +929.5462 29.54374 +930.0486 6.798237 +930.5492 14.529643 +931.052 1.886193 +931.552 4.487154 +932.5552 1.028472 +938.5521 12.885677 +939.0543 12.611682 +939.5563 6.059643 +940.0579 2.986141 +940.5581 1.421594 +947.5565 19.036652 +948.5596 8.140412 +949.5628 3.097328 +1073.5891 1.306437 +1091.599 38.978676 +1092.6024 18.38939 +1093.6053 7.231069 +1094.6088 1.74721 +1109.6099 100 +1110.1129 4.296549 +1110.6131 50.867649 +1111.1146 1.207164 +1111.6157 16.928086 +1112.6188 4.614224 +1113.6181 1.032443 +1209.8747 4.308462 +1210.8785 2.863043 +1211.8815 1.246873 + +# SampleName = Ginsenoside-Rc +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = JDCPEKQWFDWQLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 107 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000110000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +295.102 18.199276 +296.1055 2.117854 +313.1125 8.839021 +325.1126 48.326566 +326.116 5.536047 +327.1174 1.3168 +343.123 3.2097 +407.3668 17.930429 +408.3705 5.311094 +409.3765 1.503347 +425.3776 25.875123 +426.3811 7.478328 +427.1429 1.02052 +427.3851 1.371667 +443.3883 8.180621 +444.3917 2.490947 +445.1555 3.17678 +457.1552 64.676835 +458.1582 11.335455 +459.1601 3.01218 +475.1659 16.383189 +476.1681 2.86404 +487.1657 31.784264 +488.1693 5.974981 +489.1703 1.49786 +505.1764 9.980248 +506.1796 2.0575 +557.4198 1.783167 +569.4199 1.141227 +575.4301 4.241194 +576.4358 1.475914 +587.4307 6.880281 +588.4339 2.869527 +605.4418 14.890815 +605.9436 1.437507 +606.4451 5.508614 +607.2072 1.157687 +607.4484 1.410074 +619.2084 35.970591 +620.2115 8.334248 +621.214 2.463514 +623.4521 1.355207 +625.2187 1.969714 +637.2184 33.688138 +638.2221 8.328761 +639.2247 2.293427 +649.2187 1.179633 +655.2297 1.207067 +686.469 4.899594 +686.97 4.021727 +687.4717 1.700867 +719.4715 1.90936 +737.4834 8.202568 +738.4865 3.676067 +739.4888 1.026007 +749.4833 12.932075 +750.4869 5.755514 +751.4903 2.052014 +752.4892 3.363327 +752.9916 1.85998 +755.4941 12.454735 +756.4975 4.350927 +757.4998 1.61308 +767.4939 100 +767.9967 9.568748 +768.497 36.195545 +768.9996 2.458027 +769.4998 10.649621 +770.5033 1.936794 +785.505 1.881927 +833.515 7.994074 +834.0181 6.556568 +834.5197 3.418194 +835.0207 1.750247 +848.5201 1.031493 +881.5263 3.593767 +882.5291 1.92582 +899.5367 51.558214 +900.5402 19.527049 +901.5429 7.604521 +902.5467 1.508834 +911.5327 1.371667 +914.5412 1.881927 +915.0445 1.421047 +915.5469 1.34972 +917.5473 3.429167 +918.5499 2.019094 +923.5492 4.696587 +924.0493 4.180841 +924.5531 2.375727 +925.0527 1.146713 +929.5475 11.856688 +930.5496 4.927027 +931.554 1.914847 +947.5579 11.928015 +948.5606 5.420827 +949.5642 1.920334 +1061.5909 10.726435 +1062.5922 5.245254 +1063.5957 2.704927 +1079.6007 42.658839 +1080.6037 18.907056 +1081.6059 8.405574 +1082.6097 1.788654 +1091.5982 1.689894 +1209.874 1.936794 +1210.8805 1.470427 + +# SampleName = Ginsenoside-Rb2 +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = NODILNFGTFIURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +259.081 4.101614 +277.0915 1.675928 +289.0921 1.009967 +295.1023 52.954926 +296.1055 6.205345 +297.107 1.353974 +313.1129 11.563906 +314.1161 1.70239 +325.1127 51.614184 +326.1165 6.756638 +327.1176 1.539208 +343.122 1.278998 +369.3153 1.609773 +407.367 30.744465 +408.3706 9.116168 +409.3776 2.580048 +421.1341 3.757608 +425.3777 49.237012 +426.3812 14.214519 +427.1444 7.021258 +427.3853 2.650613 +428.1486 1.106995 +439.144 2.174297 +443.3884 12.154891 +444.3915 3.744377 +445.1553 1.592132 +457.1553 100 +458.1591 17.416424 +459.1606 4.463262 +475.1659 15.40531 +476.1692 3.228367 +487.1657 22.880833 +488.1691 4.749934 +489.1719 1.186381 +557.4206 2.068448 +569.42 2.209579 +575.4307 3.559143 +576.434 1.353974 +583.1873 1.204022 +587.4308 9.92767 +588.4343 4.626444 +589.1973 3.294522 +605.4417 12.124019 +606.4455 4.525007 +607.2086 3.100467 +619.2083 38.237629 +620.2117 8.560466 +621.2145 2.849078 +637.2182 10.818559 +638.2227 2.619741 +649.2183 2.800565 +719.4731 3.881097 +720.4775 1.508336 +737.4833 7.05213 +738.4864 3.12693 +749.4834 9.689512 +750.4868 4.189821 +751.4906 1.292229 +755.4942 6.990385 +756.4985 3.25924 +767.4937 14.470318 +768.4979 5.927494 +769.5002 2.147835 +881.5264 2.809385 +882.5295 1.358384 +899.5361 6.245038 +900.541 3.078416 +901.5419 1.027609 +929.5479 2.288965 +930.5519 1.018788 +1061.5894 1.839111 +1062.5899 1.239305 +1209.8737 1.645056 +1210.8808 1.009967 + +# SampleName = Solanine +# InChI = InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 +# InChIKey = ZGVSETXHNHBTRK-NPQOSWHTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2766360000287 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001000100000110100011100001011110001001101100110101111001111011000011111010111111011011111110111000000000000000000000000000 +868.5068 100 +869.5099 45.536045 +870.5127 12.215076 +871.5154 2.153187 + +# SampleName = Solanine +# InChI = InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 +# InChIKey = ZGVSETXHNHBTRK-NPQOSWHTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2766360000287 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001000100000110100011100001011110001001101100110101111001111011000011111010111111011011111110111000000000000000000000000000 +868.5057 100 +869.5089 45.22056 +870.5117 12.744503 +871.5144 2.220181 + +# SampleName = beta-Lapachone +# InChI = InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 +# InChIKey = QZPQTZZNNJUOLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010001000000100110100000000100001000110000011111011010110101101111000000000000000000000000000 +103.0543 7.829916 +105.0337 10.155058 +131.0493 10.591749 +145.0649 1.448854 +155.0493 8.231729 +159.0442 100 +160.0475 7.968698 +178.0775 1.031055 +179.0849 1.370381 +183.0439 3.401973 +187.0388 10.684754 +188.0423 1.312979 + +# SampleName = Ouabain +# InChI = InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 +# InChIKey = LPMXVESGRSUGHW-HBYQJFLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2728480000706 +# MSLevel = MS2 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010001000001000100000110000011100001011010011001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +85.0276 2.475114 +111.0442 3.299149 +129.0547 30.011127 +130.0582 1.903702 +131.0857 1.290187 +141.0702 2.478121 +143.0856 1.527774 +145.1012 1.714234 +147.0653 9.217768 +153.0545 1.296202 +155.0854 1.524766 +157.1013 32.780969 +158.1047 3.966798 +159.1166 1.741301 +169.1009 1.693182 +177.091 1.1338 +181.086 3.022465 +187.1116 2.282638 +189.0907 1.055607 +207.1014 3.293134 +221.0805 3.320201 +259.1477 1.422514 +273.1633 2.039036 +291.1737 2.956302 +293.1893 1.221016 +301.1582 2.060088 +303.1738 1.395447 +305.1533 1.452588 +307.1692 1.136808 +309.1843 1.193949 +319.1691 28.369072 +320.1725 5.732158 +321.1844 9.966618 +322.1876 2.204445 +323.164 3.732219 +331.1688 7.67195 +332.1726 1.87062 +333.1844 2.667589 +337.1797 79.805119 +338.183 16.501759 +339.1944 14.555953 +340.1982 3.025473 +341.1744 3.969805 +349.1796 37.695107 +350.1831 8.832817 +351.1943 6.026886 +352.1987 1.503714 +355.1903 91.69649 +356.1937 19.482121 +357.2021 4.222429 +359.1852 2.369854 +367.1903 82.650146 +368.1936 18.237046 +369.2023 4.697603 +370.2078 1.04057 +373.2008 78.818682 +374.2041 16.552886 +375.2069 2.517218 +385.2009 100 +386.2042 22.182791 +387.2078 3.242008 +403.2114 62.362034 +404.2146 13.488316 +405.2173 2.1864 +421.2219 12.459776 +422.2257 2.884124 +439.2325 11.310938 +440.2358 2.475114 +513.2485 1.16989 + +# SampleName = 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione +# InChI = InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3 +# InChIKey = VMGYORRTCREVTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010000010001001000010001000000110000000000011100000000110010011110011010100101101111000000000000000000000000000 +185.0598 1.483386 +198.0313 4.476711 +199.0386 4.627584 +200.0454 1.254058 +203.0703 1.159914 +213.0547 2.238959 +214.0617 1.280612 +215.034 26.086589 +216.0409 12.715598 +217.0444 1.33372 +226.0261 8.272682 +227.032 1.942041 +229.0495 2.832796 +230.057 3.039191 +231.0647 2.333104 +241.0497 1.872035 +242.0213 1.246817 +244.0368 73.98583 +245.0401 9.185164 +246.0421 1.036801 +259.0602 100 +260.0636 12.49834 +261.0656 1.660813 + +# SampleName = Methyl-3-[(2-nitrobenzoyl)amino]benzoate +# InChI = InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18) +# InChIKey = OWQNWJPLMHWHSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2774839999852 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000001010000000000011100100001000000010100001010011111000100101100110101110101000101111111111000000000000000000000000000 +78.0329 1.300574 +92.0253 1.310567 +106.0289 2.145733 +119.0369 66.596237 +120.0414 4.52417 +121.0289 8.171773 +137.0475 16.354967 +138.0507 1.294863 +146.0238 1.090712 +150.0188 100 +151.0631 48.496702 +152.0657 4.061617 +155.0609 1.177797 +167.0729 2.589727 +169.076 1.263455 +179.0728 2.939497 +183.0554 1.840219 +195.0678 6.411501 +197.071 2.372726 + +# SampleName = Methyl-3-[(2-nitrobenzoyl)amino]benzoate +# InChI = InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18) +# InChIKey = OWQNWJPLMHWHSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2774839999852 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000001010000000000011100100001000000010100001010011111000100101100110101110101000101111111111000000000000000000000000000 +106.0288 3.083791 +119.0367 22.075359 +120.0428 2.124757 +121.0286 9.065355 +137.0473 6.330867 +146.0237 1.777521 +150.0188 100 +151.063 61.821545 +152.066 5.053532 +169.0758 1.428217 +179.0722 1.253565 +183.0553 5.780042 +195.0678 6.508619 +197.0709 6.828986 +269.0556 7.423215 + +# SampleName = beta-Lapachone +# InChI = InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 +# InChIKey = QZPQTZZNNJUOLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010001000000100110100000000100001000110000011111011010110101101111000000000000000000000000000 +187.0388 4.401433 +225.0909 2.025438 +243.1018 100 +244.105 13.378856 +245.108 1.390205 + +# SampleName = 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione +# InChI = InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3 +# InChIKey = VMGYORRTCREVTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010000010001001000010001000000110000000000011100000000110010011110011010100101101111000000000000000000000000000 +244.0366 1.982678 +259.0601 100 +260.0634 11.464845 +261.0655 1.448759 + +# SampleName = alpha-Lapachone +# InChI = InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 +# InChIKey = PJWHOPKRRBUSDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010001000000100110100000000100001000110000011111011010110101101111000000000000000000000000000 +187.0386 6.808214 +201.0542 1.246055 +225.0905 2.949133 +243.1013 100 +244.1046 13.113293 +245.1072 1.363385 + +# SampleName = gamma-Undecalactone +# InChI = InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1 +# InChIKey = PHXATPHONSXBIL-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2758799999804 +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000000000001000000000001000101110100001000111001000010000010001001010110101100011000000000000000000000000000 +69.0695 2.656327 +81.0691 5.164164 +83.0849 43.474674 +84.089 4.091734 +85.101 2.540835 +93.0697 26.860254 +94.0733 2.210856 +95.0855 14.948028 +96.0893 1.781884 +97.1011 30.044547 +98.1047 2.342848 +99.0803 2.738822 +101.0596 5.659132 +107.0855 47.566408 +108.0887 4.438212 +109.1011 23.890447 +110.105 2.276852 +111.0805 34.829236 +112.0837 3.085299 +113.0956 2.441841 +115.075 4.438212 +121.1011 28.691635 +122.1047 3.035803 +123.1167 15.162514 +124.1207 1.963372 +125.0963 19.831711 +126.0991 2.260353 +129.0912 2.788319 +143.1429 4.322719 +147.1167 2.441841 +149.1324 100 +150.1359 11.730738 +167.1428 19.749216 +168.146 2.326349 + +# SampleName = Quinine +# InChI = InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1 +# InChIKey = LOUPRKONTZGTKE-VOMFEXJBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740079999676 +# MSLevel = MS2 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001101010011110001000001110000101110011111000000011100111101101011011111111111000000000000000000000000000 +81.0697 1.355514 +110.0966 2.105759 +134.0963 1.728825 +136.1121 1.779566 +160.076 10.206227 +161.0794 1.134428 +166.1231 3.486644 +172.0758 6.998659 +173.0827 2.627668 +174.091 2.453699 +184.0758 9.756805 +185.0805 1.656337 +186.0915 5.943967 +189.0783 1.402631 +198.0914 4.936392 +199.0889 1.359139 +202.086 1.406256 +210.0916 1.543982 +224.1063 1.145301 +226.1223 1.710703 +227.118 2.348592 +251.1186 2.301475 +252.1259 1.732449 +253.1337 9.992389 +254.1376 1.786815 +264.1384 3.522888 +265.1361 1.272154 +266.1514 1.065565 +278.1535 1.543982 +279.1498 4.42898 +282.1481 1.435251 +297.1958 1.913668 +307.1806 31.176833 +308.1839 6.175927 +325.1913 100 +326.1946 20.213113 +327.1972 2.64579 + +# SampleName = Quinine +# InChI = InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1 +# InChIKey = LOUPRKONTZGTKE-VOMFEXJBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740079999676 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001101010011110001000001110000101110011111000000011100111101101011011111111111000000000000000000000000000 +325.1912 100 +326.1944 17.623143 +327.1972 2.155313 + +# SampleName = Velutin +# InChI = InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 +# InChIKey = ROCUOVBWAWAQFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +315.0865 100 +316.0898 17.101909 +317.092 2.446713 + +# SampleName = Methyl-3-[(2-nitrobenzoyl)amino]benzoate +# InChI = InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18) +# InChIKey = OWQNWJPLMHWHSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2745159999954 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000001010000000000011100100001000000010100001010011111000100101100110101110101000101111111111000000000000000000000000000 +92.0271 69.866285 +93.0309 6.064947 +108.0217 5.253104 +122.0247 100 +123.028 9.503343 +140.0354 26.408787 +166.015 6.160458 +221.1181 8.070678 +299.068 85.48233 +300.0712 19.245463 + +# SampleName = Quinine +# InChI = InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1 +# InChIKey = LOUPRKONTZGTKE-VOMFEXJBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740079999676 +# MSLevel = MS2 +# NumPeaks = 110 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001101010011110001000001110000101110011111000000011100111101101011011111111111000000000000000000000000000 +81.0692 8.105884 +82.0649 2.811686 +94.0652 2.043615 +95.0756 2.002469 +96.0808 1.851598 +105.0696 2.263064 +106.0654 2.537375 +107.0735 1.78302 +108.0805 8.051022 +110.0965 6.898916 +120.0809 4.032369 +122.0963 4.910163 +124.1121 6.665752 +134.0963 13.893842 +135.1031 2.400219 +136.1119 10.286655 +138.1277 2.208202 +143.0735 3.620902 +145.0521 4.155809 +154.0655 3.607187 +155.0725 5.925113 +158.0599 7.968729 +159.0671 6.226855 +160.0756 78.740913 +161.079 7.516116 +162.0912 5.07475 +166.1225 12.055959 +167.0727 4.306679 +168.0794 2.167055 +169.0523 6.034837 +170.0594 4.910163 +171.0675 3.374023 +172.0755 100 +173.0823 33.630503 +174.0904 17.048416 +180.0812 2.098478 +181.0857 1.591003 +182.0599 3.854067 +183.0676 7.132081 +184.0753 53.50432 +185.081 7.653271 +186.091 48.621588 +187.0954 7.968729 +188.0703 5.458785 +189.078 11.987382 +190.0832 1.755589 +193.0885 1.645865 +195.0674 2.331642 +196.0753 9.463722 +197.0823 6.501166 +198.091 32.245234 +199.0883 8.777945 +200.0703 6.775477 +200.1067 4.032369 +201.0762 1.398985 +202.0861 12.590865 +203.0896 1.810451 +206.0956 1.453847 +209.0823 2.523659 +210.0911 15.25168 +211.0885 6.542312 +212.1055 5.541078 +213.1023 5.390207 +214.086 11.041009 +215.0925 2.605953 +220.0756 1.549856 +221.1077 3.182005 +222.0915 3.524894 +223.098 3.319161 +224.1064 10.272939 +225.103 7.228089 +226.1221 10.42381 +227.1179 10.094637 +228.1206 1.865313 +232.1121 1.78302 +233.1179 1.618434 +234.0911 2.79797 +236.1067 6.514881 +237.1031 5.637087 +238.1215 5.733096 +239.1185 4.004938 +240.1352 1.714442 +248.1069 3.332876 +249.1118 2.633384 +250.1218 5.088465 +251.1179 22.904951 +252.1251 13.907557 +253.1332 31.477164 +254.1369 4.745577 +262.1215 2.194486 +263.1189 2.743108 +264.138 13.784117 +265.1343 8.311617 +266.1504 4.649568 +268.1689 1.563572 +277.1326 2.482513 +278.1533 7.269236 +279.1493 11.219311 +280.1532 1.961322 +282.1487 4.622137 +291.1492 1.645865 +292.1556 1.632149 +296.1639 3.16829 +297.1961 2.605953 +305.1645 1.508709 +307.1803 52.475655 +308.1839 12.522288 +325.1908 52.832259 +326.1943 10.54725 +327.1969 1.371554 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740079999676 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +83.0845 13.868206 +105.0697 1.664854 +115.0544 1.346942 +117.0699 8.154159 +128.0617 3.527706 +129.0697 22.276137 +130.0656 5.990128 +131.0727 6.358236 +132.0807 100 +133.0839 8.809504 +144.0806 7.155805 +145.088 5.482585 +146.0963 32.672411 +147.0996 3.499819 +155.0602 1.17962 +158.0963 6.62874 +173.107 1.528208 +174.091 71.725369 +175.0942 7.200424 +185.1068 1.517053 +203.1173 6.433531 + +# SampleName = alpha-Lapachone +# InChI = InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 +# InChIKey = PJWHOPKRRBUSDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010001000000100110100000000100001000110000011111011010110101101111000000000000000000000000000 +77.0371 1.139906 +95.0491 3.228958 +102.0461 1.20737 +103.0546 54.515424 +104.0579 5.22961 +105.0341 54.622435 +106.0374 3.549993 +113.039 5.462244 +115.0547 5.632066 +117.0699 1.951798 +127.0546 7.230261 +128.0619 4.159494 +129.07 2.517099 +131.0496 31.124087 +132.053 3.012609 +133.0291 1.044526 +141.0702 2.591541 +145.0653 4.736426 +149.0236 2.514772 +152.0624 2.849765 +153.07 3.584888 +154.0771 1.488857 +155.05 18.633974 +156.0534 2.00763 +157.0651 1.30275 +159.0445 100 +160.0479 9.749686 +165.0702 3.249895 +171.0446 1.198064 +178.078 6.395105 +179.0841 1.923882 +181.0651 4.105988 +182.0708 1.037547 +183.0443 1.67729 +187.0393 1.907598 + +# SampleName = beta-Lapachone +# InChI = InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 +# InChIKey = QZPQTZZNNJUOLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010001000000100110100000000100001000110000011111011010110101101111000000000000000000000000000 +105.0337 2.078039 +131.0496 2.319355 +133.0287 1.254327 +155.0495 5.476065 +157.0651 1.074407 +159.0444 97.120419 +160.0478 8.374405 +173.0598 2.154783 +179.0856 2.106179 +183.0442 11.281273 +184.0478 1.345567 +187.0392 100 +188.0426 9.702918 +197.0961 1.285025 +201.0547 3.448335 +207.0807 1.066733 +210.0675 1.184406 +214.0624 1.132391 +225.0911 2.407183 +228.0784 1.186964 +243.1018 1.10681 + +# SampleName = Velutin +# InChI = InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 +# InChIKey = ROCUOVBWAWAQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +298.0473 2.751499 +311.1685 1.718914 +313.0714 100 +314.0746 17.720893 +315.077 3.04829 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2753839999677 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +205.0794 100 +206.0822 10.002422 +207.0753 3.746052 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740079999676 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +203.1179 12.111262 +204.1211 1.326586 +313.1915 100 +314.1946 15.705562 +315.1973 1.881902 + +# SampleName = Velutin +# InChI = InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 +# InChIKey = ROCUOVBWAWAQFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +272.0678 9.914831 +273.0711 1.419971 +300.063 100 +301.0663 14.879589 +302.0686 2.140969 +315.0865 99.745962 +316.0898 15.960352 +317.0923 2.359765 + +# SampleName = Oxamniquine +# InChI = InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3 +# InChIKey = XCGYUJZMCCFSRP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2775319999892 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001010000001000000110011000110100000001100100110111011000101100010110110101011110101111100101111111101011111111111000000000000000000000000000 +221.092 11.444013 +222.0951 1.086469 +280.1658 100 +281.1688 12.741432 +282.1709 1.447701 + +# SampleName = Velutin +# InChI = InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 +# InChIKey = ROCUOVBWAWAQFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +300.0632 3.506779 +315.0869 100 +316.0903 14.9505 +317.0926 2.280881 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740079999676 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +83.0852 1.870192 +146.0965 3.21683 +175.1229 2.443807 +203.1179 100 +204.1209 9.645903 +285.1959 1.992007 +313.1909 27.147196 +314.1941 4.655664 + +# SampleName = Ginsenoside-Rb2 +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = NODILNFGTFIURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 129 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +259.0812 1.424831 +295.1019 28.434997 +296.1054 3.4504 +313.1127 16.497227 +314.1152 1.802218 +325.1127 23.05915 +326.1165 3.350277 +343.1228 1.062847 +407.3667 12.392175 +408.37 3.935613 +409.3796 1.386322 +421.1336 1.748306 +425.3778 26.463339 +426.3813 8.464264 +427.1446 7.778805 +427.3844 1.833025 +428.1488 1.301602 +439.1444 1.578866 +443.3885 8.179298 +444.3907 2.795749 +445.1548 5.914972 +446.1572 1.332409 +457.155 90.68854 +458.1586 16.150647 +459.159 3.589033 +475.1656 39.664202 +476.169 6.407887 +477.1718 2.164202 +487.1654 16.404806 +488.1686 4.143561 +505.1765 2.395256 +575.4312 2.5878 +576.4343 1.155268 +583.1862 2.094886 +587.4307 6.346272 +588.4335 2.664818 +589.1977 9.519409 +590.2018 2.256624 +601.1955 1.147566 +605.442 10.759396 +605.943 1.270795 +606.4451 3.065311 +607.207 17.336722 +607.4474 1.070548 +608.211 3.743068 +609.2138 1.586568 +619.2082 100 +620.2118 21.534196 +621.2146 6.816081 +622.2154 1.255391 +625.2187 11.706716 +626.2212 2.302834 +637.2188 97.650955 +638.222 21.287739 +639.2242 6.300062 +640.2266 1.224584 +649.218 3.727665 +650.2242 1.062847 +655.2293 1.471041 +671.4647 1.255391 +686.4685 6.29236 +686.971 4.020333 +687.4717 1.840727 +687.974 1.008934 +719.4747 3.126925 +720.4751 1.756007 +737.484 12.361368 +738.4879 5.768638 +739.4908 1.401725 +749.4829 7.88663 +750.4881 3.758472 +751.4926 1.239988 +752.4894 5.337338 +752.9904 3.565927 +753.4941 1.925447 +753.9945 1.270795 +755.4941 42.41374 +756.4971 16.11984 +757.4997 5.314233 +758.4996 1.309304 +767.4943 50.34658 +767.996 8.887862 +768.4979 21.403266 +768.9988 2.302834 +769.4993 5.999692 +833.5159 9.573321 +834.0178 9.380776 +834.5194 4.459335 +835.0216 2.218115 +842.5214 2.056377 +843.0239 2.1565 +843.5247 1.047443 +881.5256 4.975354 +882.5278 2.880468 +883.5326 1.008934 +899.5361 35.412816 +900.5401 15.988909 +901.5431 5.499076 +902.5463 1.532656 +914.5422 8.641405 +915.0443 8.36414 +915.5467 4.906038 +916.0484 2.310536 +917.5468 17.62939 +918.55 6.608133 +919.5523 2.749538 +923.5476 9.981516 +924.05 8.402649 +924.5499 3.96642 +925.0508 2.017868 +929.547 4.474738 +930.5485 2.279729 +947.5569 1.417129 +1043.5781 1.948552 +1047.8223 1.209181 +1061.5895 30.753235 +1062.594 13.855514 +1063.5964 5.837954 +1064.5983 2.287431 +1079.6005 58.918669 +1080.6041 26.147566 +1081.606 9.966112 +1082.6082 3.773876 +1091.6007 5.12939 +1092.6034 3.250154 +1093.6083 1.201479 +1209.8774 5.730129 +1210.8807 4.105052 +1211.881 1.548059 + +# SampleName = Velutin +# InChI = InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 +# InChIKey = ROCUOVBWAWAQFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +167.0337 2.424765 +243.0646 2.303367 +257.044 3.151556 +271.0596 1.378506 +272.0674 100 +273.0707 12.995975 +274.0727 1.576577 +285.0388 1.279471 +300.0624 97.458629 +301.0658 14.430388 +302.068 2.180372 +315.0859 8.970673 +316.0892 1.439205 + +# SampleName = Ginsenoside-Rc +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = JDCPEKQWFDWQLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000110000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +259.0803 3.517186 +271.2405 1.039169 +277.0912 2.063349 +285.2571 1.224021 +289.0913 5.440647 +295.1017 27.847722 +296.1047 3.602118 +325.1124 100 +326.1156 12.92466 +327.1174 2.972622 +351.304 2.597922 +369.3153 3.567146 +370.3176 1.054157 +407.3666 76.973421 +408.3699 23.371303 +409.3753 5.050959 +425.3773 75.844325 +426.3805 23.221423 +427.3844 4.366507 +443.3876 13.798961 +444.3909 3.866906 +457.1544 2.58793 +487.1649 1.888489 +521.3986 1.239009 +533.3978 1.378897 +539.4081 2.328137 +551.4092 2.63789 +552.4126 1.124101 +557.4192 2.742806 +569.42 3.936851 +570.4228 1.518785 +575.43 2.867706 +576.4328 1.029177 +587.4295 7.913669 +588.4337 3.347322 +605.441 7.439049 +606.4448 2.927658 +749.4824 4.861111 +750.4861 2.183253 +767.4937 1.483813 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740079999676 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +83.0849 6.225263 +129.0704 1.318753 +132.0812 13.175583 +133.0846 1.048349 +144.0814 1.06285 +146.0969 11.780913 +147.1002 1.135356 +158.0968 2.742425 +174.0918 21.02327 +175.1234 9.265388 +176.1265 1.0347 +203.1183 100 +204.1215 10.755596 +256.1701 3.574109 +285.1969 2.328716 +313.192 1.582332 + +# SampleName = 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one +# InChI = InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 +# InChIKey = KTVRYSLCSNORPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000000000010000000001001000010001000000110000001001011100000000110010011010011010100101101111000000000000000000000000000 +199.0765 4.464429 +212.048 7.788662 +227.0712 8.768267 +228.0755 2.071624 +229.0507 1.702264 +243.0665 10.14935 +244.07 1.830737 +256.0381 3.757829 +271.0614 100 +272.0644 15.432793 +273.0668 2.376746 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2776799999872 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +139.0421 4.765013 +140.0502 14.882507 +153.0588 3.753264 +154.0659 3.524804 +165.0458 100 +166.0501 13.544386 +167.0607 3.720627 +180.0693 55.385117 +181.0769 97.291123 +182.08 14.001305 + +# SampleName = Hycanthone +# InChI = InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 +# InChIKey = MFZWMTSUNYWVBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2750080000219 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000000000101100110100100000110110011001101101010100010011101010101011100111101111111111111111111000000000000000000000000000 +100.1125 100 +101.1155 4.57928 +137.0059 1.393242 +236.0524 2.000743 +242.063 1.772001 +252.0474 3.28407 +253.055 6.733012 +254.0631 42.403268 +255.0661 5.767545 +256.0599 1.666543 +266.0631 19.603416 +267.0661 2.891942 +284.0737 3.928704 + +# SampleName = Ginsenoside-Rc +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = JDCPEKQWFDWQLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000110000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +259.0801 2.197707 +277.0913 1.453647 +289.0912 2.183343 +295.1019 27.785917 +296.1056 3.114137 +313.1128 1.873079 +325.1127 100 +326.1158 11.051739 +327.1175 2.651613 +343.1229 1.226694 +351.3036 1.284151 +369.3148 1.896061 +407.3668 47.229165 +408.3703 13.571203 +409.3765 2.987733 +425.3775 53.129938 +426.3808 14.76055 +427.3844 2.915913 +443.388 9.158551 +444.3909 2.732052 +457.1552 9.744606 +458.1586 1.703582 +487.1654 7.081502 +488.1693 1.726565 +539.4094 1.577178 +557.421 2.212072 +569.4205 2.706197 +575.4301 2.832601 +587.4304 7.423368 +588.4349 3.056681 +605.4415 8.601224 +606.4444 2.513718 +737.4836 1.031342 +749.4832 6.32595 +750.4867 2.513718 +767.4934 2.867075 +768.4981 1.43641 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790039999973 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +213.1024 100 +214.1055 9.992991 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +303.0498 100 +304.053 14.064316 +305.0551 2.235835 + +# SampleName = 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one +# InChI = InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 +# InChIKey = KTVRYSLCSNORPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000000000010000000001001000010001000000110000001001011100000000110010011010011010100101101111000000000000000000000000000 +163.0387 7.608729 +203.0699 3.790989 +231.0647 1.100925 +271.0597 3.01211 +273.0755 100 +274.0788 12.899343 +275.081 1.697688 + +# SampleName = Hycanthone +# InChI = InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 +# InChIKey = MFZWMTSUNYWVBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2750080000219 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000000000101100110100100000110110011001101101010100010011101010101011100111101111111111111111111000000000000000000000000000 +100.1123 3.421078 +357.1636 100 +358.1665 17.41596 +359.162 3.717231 + +# SampleName = Praziquantel +# InChI = InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 +# InChIKey = FSVJFNAIGNNGKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740079999676 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100000110000010010010110001000011100001101110000111001000111000111101101001111011011111000000000000000000000000000 +83.0848 17.528628 +84.0884 1.254328 +117.0703 2.892144 +129.0703 11.382157 +130.0665 2.111851 +131.0732 2.386152 +132.0812 76.159787 +133.0844 6.335553 +144.0812 4.924101 +146.0969 33.272969 +147.1002 3.552597 +158.0968 8.133156 +173.1077 1.965379 +174.0917 100 +175.095 9.696405 +185.1073 1.893475 +203.118 52.721704 +204.1213 6.045273 +256.1698 4.559254 + +# SampleName = N,N-Diethyl-3-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3 +# InChIKey = YYTOWTFIPGDNDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +77.0372 3.194979 +79.0536 1.198117 +92.0256 27.806304 +93.0293 2.018257 +94.0412 1.319355 +95.049 8.51519 +100.0756 1.219512 +105.0448 41.620311 +106.0481 2.717159 +107.0493 38.931679 +108.0529 3.480245 +109.0652 1.604621 +119.0369 1.604621 +125.0601 55.248895 +126.0633 3.829696 +134.0604 12.516046 +135.045 100 +136.0486 8.286978 + +# SampleName = 2-Thiophenecarboxylic acid +# InChI = InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) +# InChIKey = QERYCTSHXKAMIS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763679999923 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010000100000001000000000000000000000000001001000000000010100001000001000100101001011000000000000000000000000000 +85.0109 57.205111 +86.0138 2.955439 +87.0067 2.441022 +110.9902 10.812582 +128.097 2.84076 +129.0006 100 +130.0035 5.593054 +130.9965 4.049803 +132.1018 1.21232 + +# SampleName = 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one +# InChI = InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 +# InChIKey = KTVRYSLCSNORPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000000000010000000001001000010001000000110000001001011100000000110010011010011010100101101111000000000000000000000000000 +119.0491 2.043522 +135.0443 12.134428 +147.0806 10.515227 +159.0805 1.212559 +160.0519 2.373551 +161.0595 1.421773 +163.0391 100 +164.0425 8.122523 +170.0364 1.432086 +171.0804 2.34703 +173.0597 1.252339 +174.0671 1.383466 +175.0754 12.778277 +176.0788 1.298012 +184.052 1.924182 +185.0596 16.228839 +186.0634 1.812208 +187.075 1.026918 +198.031 1.695814 +199.0754 1.43798 +201.0546 1.719388 +202.0623 3.759963 +203.0702 44.110324 +204.0734 4.811928 +212.0466 1.271492 +213.0546 19.621941 +214.058 2.485524 +227.0703 2.576872 +229.0493 1.582367 +231.065 1.520487 +255.0652 6.463542 + +# SampleName = 3-Thiophenecarboxylic acid +# InChI = InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) +# InChIKey = YNVOMSDITJMNET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763679999923 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010000100000001000000000000000000000000001001000000000010100001000001000100101001011000000000000000000000000000 +85.0112 82.858302 +86.0144 4.513642 +87.007 4.021706 +110.9901 4.863576 +128.0973 4.305711 +129.0007 100 +130.0036 6.349528 +130.9965 4.118065 +132.1019 1.947459 +147.0114 1.039659 + +# SampleName = Claussequinone +# InChI = InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3 +# InChIKey = PDAKXMIQFUHWQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010001000001000100000000000010001000011010001000100110000000000001110000000111110011110001011110101101111000000000000000000000000000 +123.0441 10.164019 +153.0547 5.959645 +165.0547 42.387336 +166.0581 3.622318 +177.0545 23.167935 +178.058 2.141929 +255.065 1.171561 +287.0914 100 +288.0947 15.380157 +289.0975 2.262811 + +# SampleName = N,N-Diethyl-4-hydroxybenzamide +# InChI = InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3 +# InChIKey = WLRVSRJKZYZCJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747199999981 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010111011000010001100000000001100011000111011111111111111000000000000000000000000000 +121.0284 7.833216 +194.1176 100 +195.1207 11.066593 + +# SampleName = N,N-Diethyl-3,4-dimethoxybenzamide +# InChI = InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3 +# InChIKey = ZQTJMIZZICSOBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794679999788 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011000000100000000010111011000010001100000000001001011010111011111111111111000000000000000000000000000 +100.0757 3.955912 +109.0648 1.412243 +122.0363 2.343086 +137.0597 7.460342 +155.0703 3.269849 +165.0547 100 +166.058 7.223722 + +# SampleName = N,N-Diethyl-2,4-dimethoxybenzamide +# InChI = InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3 +# InChIKey = FUTVQQSUNQOZSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794679999504 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110010011000100100000000010111011000010001100000000001001011010111011111111111111000000000000000000000000000 +165.0548 15.343037 +166.0582 1.162686 +238.1442 100 +239.1473 11.403614 +240.1495 1.108373 + +# SampleName = N,N-Diethyl-3-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3 +# InChIKey = YYTOWTFIPGDNDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +77.0369 8.763805 +91.0416 2.333452 +92.0258 100 +93.0291 6.893481 +94.0413 6.644104 +95.049 26.148913 +105.0448 92.126826 +106.0481 5.735661 +107.0492 27.983612 +108.0534 2.582829 +119.0369 8.158176 +125.0599 45.261845 +126.063 2.974706 +134.0602 20.306377 +135.0555 72.515141 +136.0586 5.201283 + +# SampleName = N,N-DIETHYLBENZAMIDE +# InChI = InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = JLNGEXDJAQASHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800999999743 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001000001000111001111010111111000000000000000000000000000 +105.0334 5.028527 +178.1226 100 +179.1258 9.645944 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782479999773 +# MSLevel = MS2 +# NumPeaks = 143 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +93.0701 2.364012 +95.085 2.071379 +105.0708 4.079642 +107.0862 10.890521 +109.1023 5.588708 +119.0865 13.432408 +121.0657 39.430801 +122.0694 3.282075 +123.0812 4.773927 +125.0608 5.938719 +128.0639 2.392701 +129.0706 1.853339 +131.0862 9.599495 +133.0655 8.991278 +135.0813 27.04269 +136.0847 2.386964 +137.0967 6.552674 +141.0712 2.897636 +143.0862 9.467524 +145.0655 10.534772 +146.0709 1.767271 +147.0813 100 +148.0846 9.915079 +149.0968 11.297911 +151.0762 3.482901 +153.0921 4.108331 +155.0865 4.309158 +157.1019 5.468212 +158.0733 5.250172 +159.0811 34.662612 +160.0853 4.291944 +161.0966 21.86711 +162.1002 2.059904 +163.0761 2.759927 +167.0863 2.983704 +169.1013 2.765664 +171.081 49.89098 +172.0849 6.277255 +173.0965 32.355979 +174.1005 4.1944 +175.112 3.666514 +177.0913 4.400964 +179.0861 3.94767 +181.1014 2.977966 +183.0807 5.158366 +184.0872 2.226303 +185.0964 19.348175 +186.1012 2.834519 +187.112 9.456048 +189.0916 2.490246 +191.0865 2.014 +193.1012 4.49277 +194.1082 2.536149 +195.0807 4.337847 +196.0883 4.963277 +197.0963 15.274271 +198.102 3.534542 +199.1118 6.977278 +204.0933 4.182924 +205.1002 2.983704 +206.1087 1.870553 +207.1165 4.159972 +208.0889 6.116594 +209.096 13.409456 +210.1034 9.3126 +211.1119 20.375258 +212.1179 6.219876 +213.1271 11.825798 +214.1309 1.93367 +215.1077 4.05669 +217.101 1.440211 +219.1173 9.065871 +220.0889 1.93367 +221.0967 9.226532 +222.104 24.661464 +223.1115 23.215515 +224.1182 9.697039 +225.1268 10.701171 +226.1322 2.329585 +227.1429 7.883865 +228.1465 1.233647 +229.1015 1.41726 +230.1088 1.440211 +231.1174 2.564838 +233.0968 2.47877 +234.1037 4.142759 +235.1121 16.82924 +236.1183 4.802616 +237.1276 44.124398 +238.1315 9.140464 +239.1431 17.753041 +240.1472 3.092724 +241.1226 4.647693 +243.1171 1.681203 +244.1243 1.583658 +245.0963 2.128758 +246.104 2.409915 +247.1119 4.624742 +248.1195 8.067478 +249.1272 8.945375 +250.1337 3.356667 +251.1428 5.135414 +252.1503 4.360799 +253.1231 6.518246 +254.1276 1.009869 +255.138 3.574707 +257.1332 1.509066 +258.1408 1.325453 +259.1121 2.863209 +260.1193 3.809961 +261.1277 7.246959 +262.1351 9.616709 +263.1431 22.504017 +264.1488 8.193711 +265.1565 2.277944 +267.1385 2.633693 +271.1129 2.071379 +272.1195 1.600872 +273.1275 1.773009 +274.1355 2.91485 +275.1425 3.574707 +276.1511 6.12807 +277.1588 9.63966 +278.1661 11.309387 +279.1742 17.753041 +280.1783 3.844388 +281.1544 2.289419 +286.1355 4.1944 +287.1391 1.348405 +289.1591 3.505853 +290.1626 1.382832 +291.1751 5.634611 +292.1777 1.072986 +293.1535 1.06151 +295.1699 2.191875 +296.1766 1.543493 +301.1592 2.702548 +304.1466 1.331191 +306.1611 1.359881 +307.1696 2.530411 +309.1863 1.520542 +319.1697 2.834519 +337.1812 1.136103 + +# SampleName = Litracen +# InChI = InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3 +# InChIKey = AUZMDLDJTGPIEA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2757359999969 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000100010000001000001110011000001100110100010010000000000001001001101111101011010111101000000000000000000000000000 +247.1482 4.48983 +278.1908 100 +279.1939 14.683242 +280.1971 1.45729 + +# SampleName = Claussequinone +# InChI = InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3 +# InChIKey = PDAKXMIQFUHWQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010001000001000100000000000010001000011010001000100110000000000001110000000111110011110001011110101101111000000000000000000000000000 +91.0541 2.333117 +94.0413 1.746752 +95.0492 9.332469 +103.054 1.539981 +105.0337 18.865537 +106.0403 2.941086 +107.0491 6.943801 +110.0363 2.413357 +119.0496 1.644909 +121.0649 4.277382 +122.0363 14.044996 +123.0442 100 +124.0474 6.610499 +125.0597 3.848409 +128.062 2.68185 +129.0695 1.617134 +131.0495 1.441225 +133.0285 39.653736 +134.0347 6.088942 +135.0438 5.039657 +137.0597 30.083634 +138.0629 2.283739 +141.07 1.521464 +145.0287 1.354813 +147.044 3.326852 +149.0596 3.734222 +152.0619 3.876184 +153.0548 6.789495 +155.0593 1.219023 +157.0647 2.126346 +162.0311 16.325649 +163.0359 1.901059 +165.0696 1.234454 +169.0645 1.93192 +177.0543 4.308243 +181.0645 3.268216 +184.0514 1.706632 +185.0588 1.283832 +197.0597 2.987378 +198.0666 1.990556 + +# SampleName = 3-Hydroxy-beta-lapachone +# InChI = InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3 +# InChIKey = MFHPSBRWDZUZHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2749280000153 +# MSLevel = MS2 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010011000000100010000000001100001000110110011110011010110101101111000000000000000000000000000 +105.0336 4.414506 +115.0543 1.872564 +128.0623 1.126928 +129.0697 1.660735 +131.0493 4.6687 +133.0287 6.363328 +141.0699 2.609727 +142.077 1.32181 +143.0491 9.218776 +144.0553 1.287917 +145.0646 1.364176 +147.0441 1.542112 +149.0235 3.363837 +152.0621 11.591256 +153.0693 5.244874 +154.0759 1.220132 +155.0498 1.559058 +157.0648 6.354855 +159.044 61.752245 +160.0476 6.159973 +161.0592 1.033723 +165.0699 8.786646 +166.077 4.778851 +167.0853 37.459753 +168.0888 4.39756 +169.0648 3.194374 +170.0715 1.474326 +171.0439 37.349602 +172.0474 3.94001 +173.0596 2.245382 +175.039 2.380952 +176.062 1.821725 +177.0697 16.742925 +178.0757 4.295882 +179.0847 3.736655 +181.0646 15.844772 +182.0696 2.609727 +183.0439 3.067277 +185.0959 7.337739 +187.0387 55.151669 +188.0427 6.049822 +189.0545 52.999492 +190.058 5.905779 +194.0723 4.728012 +195.0802 77.783427 +196.0837 11.032028 +197.0597 3.516353 +198.0671 7.498729 +199.0747 9.684799 +200.0454 1.474326 +201.0539 1.203186 +205.0646 40.781224 +206.068 5.761735 +210.0667 1.381122 +213.0906 9.032367 +214.0942 1.313337 +216.0778 7.913913 +217.082 1.169293 +223.0751 100 +224.0808 23.326555 +225.0857 3.355363 +226.0622 7.812235 +227.0666 1.491273 +241.0857 18.090154 +242.089 2.584308 + +# SampleName = Artemisinin +# InChI = InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 +# InChIKey = BLUAFEHZUWYNDE-NNWCWBAJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798040000066 +# MSLevel = MS2 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000000001000001000000000000000010000000010011001001000100110101001100111001000010011010111011010110101100111000000000000000000000000000 +93.0702 11.321586 +95.0494 14.229075 +97.0651 5.154185 +99.0444 5.539648 +105.0707 26.453744 +107.086 21.134361 +109.0655 13.061674 +111.0449 15.627753 +113.06 3.45815 +117.0705 7.940529 +119.0862 34.757709 +120.0902 3.799559 +121.1017 36.200441 +123.0812 44.96696 +124.0846 4.019824 +125.0604 7.555066 +131.0859 49.922907 +132.0899 4.933921 +133.1017 63.325991 +134.1048 6.244493 +135.0809 30.770925 +136.0855 3.105727 +137.0964 10.903084 +139.1121 8.997797 +141.0556 3.105727 +143.086 27.687225 +144.0919 7.19163 +145.1015 56.640969 +146.1055 6.365639 +147.0809 20.473568 +148.087 4.030837 +149.0964 58.744493 +150.1001 5.89207 +151.1118 27.059471 +152.1141 2.973568 +153.0912 3.436123 +155.0854 6.398678 +157.1017 7.687225 +158.1089 7.169604 +159.1169 53.854626 +160.1206 7.566079 +161.0962 100 +162.0999 11.795154 +163.1119 30.022026 +164.1154 2.290749 +165.0915 12.720264 +167.1068 13.964758 +168.0934 6.927313 +169.1004 3.237885 +171.0807 18.557269 +172.0872 7.709251 +173.0958 39.262115 +174.1012 5.991189 +175.1113 5.440529 +177.1272 38.975771 +178.131 5.066079 +179.1059 20.330396 +180.1102 2.125551 +181.1219 7.15859 +182.1253 1.563877 +183.1167 10.781938 +184.12 1.9163 +185.0968 1.442731 +186.1038 5.704846 +187.1113 13.832599 +188.1153 1.740088 +189.0908 42.125551 +190.0952 4.548458 +191.143 19.4163 +192.1113 2.896476 +193.1025 1.861233 +195.1014 10.187225 +196.0884 3.997797 +201.1268 31.23348 +202.1304 3.832599 +203.1416 2.092511 +204.1137 1.828194 +205.122 15.914097 +206.1257 1.552863 +207.101 18.953744 +208.105 3.270925 +209.1526 2.059471 +211.1111 5.044053 +218.1306 1.255507 +219.1374 19.96696 +220.1411 2.654185 +223.1321 2.797357 +229.1212 9.493392 +237.1482 1.707048 +247.1315 9.801762 +265.1423 5.451542 + +# SampleName = PYRIMETHAMINE +# InChI = InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +# InChIKey = WKSAUQYGYAYLPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800959999881 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000010010000000010000000000001111010001001000100000011000100110001101000011110000000010110010000101100101100011010111101000000000000000000000000000 +152.0263 1.431474 +155.073 1.130682 +163.031 3.304766 +165.0277 1.041923 +177.0214 23.227054 +178.0245 1.707611 +179.0184 5.974911 +190.0417 1.058689 +207.068 3.550824 +213.1132 1.338277 +232.0633 1.297843 +233.0586 27.699484 +234.0637 4.613458 +235.0559 7.016341 +236.0615 1.202675 +249.09 100 +250.0929 9.555814 +251.0871 27.882918 +252.0899 2.564621 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782479999773 +# MSLevel = MS2 +# NumPeaks = 138 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +95.0852 2.554792 +97.0661 2.061989 +107.0862 10.705486 +109.1013 3.306964 +111.0809 2.373233 +115.0754 2.23058 +119.0858 7.022435 +121.0654 19.952017 +122.0691 2.263001 +123.0809 6.76955 +125.0601 6.879782 +131.0857 7.216963 +133.0655 7.229931 +135.0808 25.878615 +136.084 2.82713 +137.0964 9.635586 +139.075 2.087926 +143.0854 3.449617 +145.101 5.446764 +147.0807 100 +148.0842 9.253015 +149.0962 18.058618 +150.0998 2.036052 +151.0755 3.903514 +153.0909 12.89716 +157.101 3.144858 +159.0807 23.388666 +160.0846 2.684477 +161.0963 22.435482 +162.1001 2.509402 +163.0751 3.929451 +165.0911 3.203216 +167.1064 6.270263 +169.0646 2.885488 +171.0804 45.402672 +172.0835 6.056283 +173.0958 31.455064 +174.0996 3.799767 +175.1118 3.248606 +177.0907 13.15653 +179.0862 1.932305 +183.0803 4.117494 +185.0958 23.122812 +186.1001 3.663597 +187.1115 14.660874 +189.0903 3.42368 +195.1019 3.46907 +197.0955 13.383478 +198.101 2.191674 +199.1112 8.436001 +201.1271 2.373233 +203.1068 2.515886 +207.1165 1.964726 +209.0957 8.429516 +210.1021 3.242122 +211.1113 21.534172 +212.1169 5.368953 +213.1269 16.703411 +214.1307 2.697445 +215.1064 5.997925 +219.1161 4.162884 +221.0956 8.202568 +222.103 9.103878 +223.111 21.287771 +224.1171 6.756582 +225.1266 15.918817 +226.1315 2.61315 +227.1424 11.626248 +228.1457 1.822072 +235.1114 17.585268 +236.1162 4.467644 +237.1269 89.11944 +238.1306 14.874854 +239.1425 37.74478 +240.146 6.568538 +241.1218 11.561406 +242.1263 2.340812 +247.1111 2.003631 +248.1187 4.149916 +249.1269 11.18532 +250.131 2.78174 +251.1422 8.494359 +252.1488 2.690961 +253.1225 14.200493 +254.1253 2.198158 +255.1376 13.727143 +256.1405 2.0166 +257.1336 2.379717 +259.111 2.068474 +260.1181 2.412139 +261.1269 6.568538 +262.1339 6.38698 +263.1424 19.543509 +264.1473 5.336532 +265.1582 5.751524 +266.1634 2.113863 +267.1375 7.807029 +268.1417 1.899883 +272.1184 2.003631 +273.1281 1.951757 +274.1344 2.515886 +275.1424 9.324342 +276.1498 6.795487 +277.1582 29.302295 +278.165 16.729348 +279.1735 48.612372 +280.1773 9.804176 +281.1539 3.650629 +286.1349 4.493581 +287.1393 1.108806 +289.1581 9.454027 +290.1625 2.502918 +291.1737 21.112696 +292.1774 4.545455 +293.1531 2.541823 +294.1574 1.180132 +295.1686 8.637012 +296.1758 5.05771 +297.1841 5.569965 +298.188 1.186617 +301.1583 10.219167 +302.162 2.23058 +304.1456 1.984178 +306.1609 2.029568 +307.169 11.872649 +308.1724 2.146285 +309.1846 11.224225 +310.1886 1.951757 +311.1634 3.222669 +319.1688 17.325898 +320.1725 3.566334 +325.1796 4.299053 +326.1827 1.089353 +327.1944 1.251459 +337.1799 17.241603 +338.1829 4.240695 +355.1905 15.977175 +356.1939 4.052652 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2720079999726 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +120.0448 11.291326 +132.0447 2.459866 +137.0713 32.393081 +138.0743 2.385199 +149.0716 3.845356 +188.1065 3.442983 +205.1335 2.783424 +307.1443 1.986975 +324.1707 100 +325.174 18.770482 +326.1771 2.165346 +341.1977 9.590575 +342.2 1.733936 + +# SampleName = Casticin +# InChI = InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 +# InChIKey = PJQLSMYMOKWUJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.273535999957 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +342.0736 1.277472 +360.084 2.953914 +375.108 100 +376.1112 17.438883 +377.1133 2.850717 + +# SampleName = 3-Hydroxy-beta-lapachone +# InChI = InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3 +# InChIKey = MFHPSBRWDZUZHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2749280000153 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010011000000100010000000001100001000110110011110011010110101101111000000000000000000000000000 +133.0287 1.498014 +149.0237 1.156968 +159.0442 5.098429 +167.0856 2.711103 +171.0805 2.888102 +173.0597 2.1024 +175.0389 1.437576 +179.0855 1.662062 +181.0648 7.602314 +182.0693 1.144017 +183.0802 1.247626 +185.0962 2.689518 +187.039 19.53894 +188.043 2.119668 +189.0546 75.457607 +190.058 7.714557 +195.0804 27.849249 +196.0838 3.328441 +197.0957 4.519945 +198.0672 1.75272 +199.0753 14.086514 +200.0786 1.834744 +201.0549 1.41599 +205.0647 5.374719 +213.091 18.01934 +214.0943 2.516836 +215.1063 2.90537 +216.0779 3.937144 +217.0849 1.860646 +223.0752 77.24918 +224.0801 15.105336 +225.0901 8.772233 +226.0624 1.67933 +231.1014 1.122431 +241.0859 100 +242.0891 13.853393 +243.0993 3.868071 +259.0963 35.287515 +260.0999 5.305647 + +# SampleName = PROQUAMAZINE +# InChI = InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3 +# InChIKey = YZQNFFLGIYEXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000011000111000110100001000010110001001001100110001110010000000001011001101100111001011010111101000000000000000000000000000 +129.1388 4.516931 +212.0527 3.105457 +238.0683 1.288256 +283.1263 5.771971 +328.1845 100 +329.1874 17.227339 +330.1821 4.088703 + +# SampleName = Colchicine +# InChI = InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 +# InChIKey = IAKHMKGGTNLKSZ-INIZCTEOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2735200000125 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000101000000000010111000001010001001011110001110000001100000100000111011011011010111111111111000000000000000000000000000 +400.1762 100 +401.1792 18.653735 +402.1817 2.764186 + +# SampleName = Etoposide +# InChI = InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 +# InChIKey = VJJPUSNTGOMMGY-MRVIYFEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2770839999521 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000001001000010001000001000000000010000010101001010010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +185.0597 16.067288 +186.0629 1.805016 +229.0495 100 +230.0527 12.203884 +231.0549 1.179348 +247.0599 8.874397 +248.063 1.102065 +383.1123 2.342463 +435.1284 1.572816 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +115.0547 100 +116.0573 6.101573 +128.0622 1.523087 +129.0699 2.171885 +140.0497 4.487265 +141.0573 6.026751 +142.0653 11.086968 +143.0688 1.210475 +154.0654 3.242966 +155.0725 2.204684 +156.0806 1.951519 +167.0607 2.930354 +168.0683 22.208784 +169.0716 2.096039 +181.0759 4.941321 +182.0838 14.976682 +183.0916 40.829191 +184.0947 4.981295 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2776799999872 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +181.0771 100 +182.0803 14.566164 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790039999973 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +118.0653 1.453367 +128.0497 1.223991 +142.0652 2.236251 +143.0728 1.950021 +144.0809 11.120478 +145.0841 1.050162 +155.0606 9.933082 +168.0682 1.340313 +169.0762 100 +170.0836 94.07936 +171.0869 8.522193 +198.0785 3.005411 + +# SampleName = Litracen +# InChI = InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3 +# InChIKey = AUZMDLDJTGPIEA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2757359999969 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000100010000001000001110011000001100110100010010000000000001001001101111101011010111101000000000000000000000000000 +205.1011 2.198571 +206.1083 1.83206 +207.1161 1.363382 +221.1323 1.401074 +232.1246 18.462439 +233.128 2.728251 +247.1483 100 +248.1516 15.012572 +249.155 1.353958 +278.1906 68.079313 +279.1938 11.045425 +280.1969 1.135738 + +# SampleName = Litracen +# InChI = InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3 +# InChIKey = AUZMDLDJTGPIEA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2757359999969 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000100010000001000001110011000001100110100010010000000000001001001101111101011010111101000000000000000000000000000 +91.0543 1.092382 +105.07 2.330898 +117.0701 3.664906 +131.0858 2.071909 +143.0856 1.392607 +178.0776 1.437459 +179.085 1.420097 +191.0853 5.817116 +192.093 12.382261 +193.0977 1.937351 +202.0775 3.184547 +203.0849 3.480431 +204.0926 3.792954 +205.1007 9.083412 +206.1085 14.545323 +207.113 2.377197 +216.0928 1.58938 +217.1011 100 +218.105 15.682558 +219.112 1.498951 +231.1166 7.1627 +232.1244 50.56283 +233.1278 7.591695 +247.1479 1.748535 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2720079999726 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +324.1707 1.173586 +341.1974 100 +342.2005 19.544127 +343.2034 2.62101 + +# SampleName = Litracen +# InChI = InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3 +# InChIKey = AUZMDLDJTGPIEA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2757359999969 +# MSLevel = MS2 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000100010000001000001110011000001100110100010010000000000001001001101111101011010111101000000000000000000000000000 +91.0541 1.248706 +105.0702 1.851432 +115.0545 1.25296 +117.0702 2.746302 +128.0623 1.891141 +131.0856 1.056543 +141.07 1.115397 +165.0698 1.216088 +178.0776 3.172465 +179.0844 1.388396 +190.0773 1.972686 +191.0853 15.326252 +192.0928 15.753124 +193.0969 2.314467 +202.0775 32.267809 +203.0833 8.256634 +204.0922 5.069987 +205.1006 11.214244 +206.108 7.442599 +207.112 1.150143 +215.0852 7.52769 +216.0927 11.687207 +217.1009 100 +218.1044 14.947598 +219.1088 1.301179 +231.1165 9.228086 +232.1235 7.953852 +233.1272 1.316069 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2776799999872 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +140.05 1.841548 +154.0663 1.426221 +165.0459 7.327012 +166.0526 2.899459 +180.0694 21.94969 +181.0772 100 +182.0804 13.682313 + +# SampleName = Litracen +# InChI = InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3 +# InChIKey = AUZMDLDJTGPIEA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2757359999969 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000100010000001000001110011000001100110100010010000000000001001001101111101011010111101000000000000000000000000000 +91.0543 1.02278 +105.0701 2.541473 +117.0702 3.185212 +119.0858 1.205352 +131.0858 2.396174 +143.0858 1.442885 +191.0853 2.617914 +192.0931 4.280011 +205.101 9.23282 +206.1085 13.018181 +207.1148 3.396844 +217.1011 24.563786 +218.1064 4.98945 +219.1157 2.868713 +221.1322 2.229396 +231.1165 1.0152 +232.1246 100 +233.1279 13.651812 +234.1312 1.212301 +247.1481 40.489216 +248.1514 6.376742 +278.1902 2.935045 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +89.0379 2.307703 +114.0466 3.640982 +115.0547 100 +116.0567 5.07372 +117.0573 1.381665 +128.0623 3.920541 +140.0498 12.549225 +141.0573 14.730589 +142.0637 2.657151 +154.0654 12.073438 +155.0626 2.951494 +167.0604 3.190732 +168.0683 13.58413 +169.0714 1.521444 +181.076 9.253659 +182.0832 7.623349 +183.0909 5.304894 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10) +# InChIKey = JFZSDNLQDTYVEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2767479999811 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010001000001011110010000000010111110010001000010000001011110100100010001010000111000101100101010011111000000000000000000000000000 +81.0455 1.006711 +82.0405 2.550336 +83.0247 1.371045 +93.0087 1.658677 +94.0404 12.454458 +109.0403 1.112176 +110.0353 100 +111.0381 6.021093 +119.0357 3.307766 +120.0196 21.495686 +121.0223 1.160115 +128.0462 2.454458 +137.0462 7.929051 +138.0303 1.47651 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782920000236 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +86.0961 4.624222 +175.0864 18.772295 +176.0902 2.027523 +243.149 38.555291 +244.152 5.19602 +260.1756 100 +261.1786 14.945443 +262.1814 1.329824 + +# SampleName = N,N-DIETHYLBENZAMIDE +# InChI = InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = JLNGEXDJAQASHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800999999743 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001000001000111001111010111111000000000000000000000000000 +77.0372 6.541451 +95.0489 16.666667 +104.0494 13.870898 +105.0344 100 +106.0379 7.620898 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2729959999833 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +167.0608 1.958457 +168.0692 79.302671 +169.0725 10.860534 +195.0564 34.094955 +196.064 100 +197.0674 12.715134 + +# SampleName = Mepacrine +# InChI = InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) +# InChIKey = GPKJTRJOBQGKQK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2762599999692 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001010000111000001000010110101011001111110110110011111000111011001111101111111011110111111000000000000000000000000000 +142.1597 1.798626 +327.1263 1.146106 +400.216 100 +401.2191 22.781098 +402.2135 29.728247 +403.2162 5.705907 + +# SampleName = Ginsenoside-Rb2 +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = NODILNFGTFIURN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +259.0809 10.055448 +260.0851 1.439163 +277.0918 4.41717 +289.0917 3.551181 +295.1021 93.570494 +296.1051 10.429257 +297.1072 2.666501 +313.1131 8.192636 +325.1127 100 +326.1165 12.454053 +327.1176 3.040309 +343.1219 1.202417 +351.3041 1.370631 +369.3153 2.778643 +407.3672 53.809731 +408.3707 16.354121 +409.3775 3.06523 +421.1337 4.261417 +425.378 80.387515 +426.3811 22.870849 +427.1444 4.641455 +427.3858 4.759828 +428.3891 1.021743 +439.1441 1.962495 +443.3883 13.905676 +444.3918 4.074512 +451.1446 1.027973 +457.1552 56.314248 +458.1586 8.81565 +459.1606 2.230391 +475.166 4.959193 +487.1658 14.472619 +488.1689 2.404835 +539.4103 1.912653 +551.4109 1.464083 +557.4203 2.940627 +558.4236 1.214878 +569.421 3.999751 +570.4236 1.7569 +575.4315 3.401657 +576.4357 1.557535 +587.4313 12.32322 +588.4351 4.473242 +589.1979 1.495234 +589.4388 1.32079 +605.4415 12.155006 +606.4457 4.653916 +607.4481 1.451623 +619.2086 6.672481 +620.2112 2.323843 +637.2178 1.152576 +719.4724 2.529437 +720.4761 1.059124 +737.4828 2.22416 +749.4841 7.887359 +750.4875 3.277054 +751.4917 1.133886 +767.4942 3.10261 +768.4988 1.432933 +881.5262 1.227338 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782920000236 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +86.0957 7.376581 +132.0685 25.18075 +133.0716 1.903153 +143.0606 1.113071 +144.0683 8.310765 +145.0757 4.787697 +159.0679 2.335462 +160.0633 22.251485 +161.0666 2.04974 +172.0631 3.259708 +173.07 1.234813 +174.0787 12.879823 +175.0866 100 +176.0897 9.920743 +186.0787 2.705657 +187.0864 17.150737 +188.0899 1.821163 +201.102 1.796318 +241.1334 4.228676 +243.149 1.321772 + +# SampleName = Mepacrine +# InChI = InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) +# InChIKey = GPKJTRJOBQGKQK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2762599999692 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001010000111000001000010110101011001111110110110011111000111011001111101111111011110111111000000000000000000000000000 +142.1592 73.099976 +143.1624 6.102744 +157.17 4.555263 +244.0519 24.53957 +245.0553 3.308559 +246.0491 6.436215 +259.0627 2.693926 +327.1256 36.873651 +328.1288 6.575707 +329.1227 9.500665 +330.1259 1.817746 +400.2148 100 +401.218 23.458512 +402.2123 31.636189 +403.215 6.288006 + +# SampleName = Mepacrine +# InChI = InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) +# InChIKey = GPKJTRJOBQGKQK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2757400000114 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001010000111000001000010110101011001111110110110011111000111011001111101111111011110111111000000000000000000000000000 +398.2004 100 +399.2034 24.117244 +400.1981 30.099417 +401.2006 8.364758 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782920000236 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +86.0955 5.550378 +117.0575 1.799775 +130.0653 1.590873 +131.0606 10.7408 +132.0685 100 +133.0717 7.809738 +143.0605 2.876426 +144.0684 25.695002 +145.0756 12.813755 +146.0795 1.189137 +157.0761 1.504098 +158.0838 1.873694 +159.0679 4.579785 +160.0633 29.490599 +161.0665 2.445766 +172.063 5.749638 +173.07 1.947614 +174.0786 5.489314 +175.0865 41.025229 +176.0897 4.16198 +186.0785 2.465049 +187.0863 8.082918 +199.0863 1.198779 + +# SampleName = Mepacrine +# InChI = InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) +# InChIKey = GPKJTRJOBQGKQK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2757400000114 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001010000111000001000010110101011001111110110110011111000111011001111101111111011110111111000000000000000000000000000 +269.0475 39.930253 +271.0456 12.903226 +347.2014 58.238884 +348.2038 14.472537 +354.139 17.17524 +383.1766 74.193548 +384.1808 20.139494 +385.1735 25.10898 +398.2002 100 +399.2035 25.806452 +400.1989 35.745423 +401.2015 8.892764 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +117.0336 2.450808 +137.0599 2.835586 +145.0286 7.723563 +149.0599 5.635279 +151.0392 1.041629 +153.0185 100 +154.0219 5.924581 +163.039 5.602257 +171.0288 1.529781 +177.0548 60.942133 +178.0581 5.590771 +179.0339 6.055233 +201.0547 1.252683 +219.0652 1.021529 +303.0865 3.922441 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +153.0182 1.284988 +177.0546 2.307741 +303.0868 100 +304.09 14.990535 +305.0921 2.149604 + +# SampleName = PROQUAMAZINE +# InChI = InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3 +# InChIKey = YZQNFFLGIYEXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000011000111000110100001000010110001001001100110001110010000000001011001101100111001011010111101000000000000000000000000000 +129.1388 32.025121 +130.142 1.902937 +198.0371 6.564457 +212.053 100 +213.0559 11.774815 +214.0491 3.573742 +238.0686 57.449795 +239.0716 7.707119 +240.0648 2.130569 +283.1265 20.083855 +284.1296 3.414489 +328.1844 30.77629 +329.1874 6.031815 +330.1822 1.541244 + +# SampleName = Mepacrine +# InChI = InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) +# InChIKey = GPKJTRJOBQGKQK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2757400000114 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001010000111000001000010110101011001111110110110011111000111011001111101111111011110111111000000000000000000000000000 +347.2009 2.118088 +383.178 15.970009 +384.1795 3.16776 +385.1747 4.554827 +398.2013 100 +399.2037 30.328022 +400.1985 35.707591 +401.2016 8.341143 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +107.0139 34.404389 +108.0218 100 +109.0255 6.739812 +120.0218 4.623824 +121.0292 3.918495 +124.0168 10.775862 +133.0291 17.202194 +134.0371 75.039185 +135.0448 71.630094 +136.0163 98.079937 +137.0205 6.661442 +143.0498 4.584639 +147.0443 4.937304 +148.053 4.34953 +151.0036 58.0721 +152.0097 5.368339 +158.0373 14.420063 +159.0443 4.545455 +164.0114 32.601881 +165.0179 5.995298 +171.045 10.266458 +172.052 6.504702 +173.0242 6.191223 +174.0315 9.443574 +175.0395 11.363636 +176.0472 7.797806 +177.0189 10.579937 +185.0607 9.012539 +187.0398 4.819749 +198.0318 5.642633 +199.04 15.948276 +201.0193 17.280564 +202.0254 4.388715 +213.0555 9.130094 +214.0621 4.11442 +215.035 5.329154 +241.0497 7.836991 +243.0293 6.034483 +257.0458 4.858934 +285.0402 19.592476 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782920000236 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +86.096 17.499477 +87.0991 1.176515 +175.0865 81.943626 +176.0896 7.81746 +187.0863 6.019425 +201.1019 1.24684 +241.1332 8.817212 +242.137 1.311463 +243.1489 100 +244.1521 13.11653 +245.155 1.233535 +260.1754 5.152719 + +# SampleName = 7-HYDROXYFLAVONE +# InChI = InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H +# InChIKey = MQGPSCMMNJKMHQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2718200000281 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +132.0215 1.219657 +135.0084 2.791593 +165.0711 2.362345 +167.0505 1.193014 +180.0582 2.391948 +181.0657 2.735346 +193.0659 8.345175 +208.0531 11.477205 +209.0604 6.598579 +210.0639 1.178212 +237.056 100 +238.0593 17.279455 +239.0619 1.672587 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2757359999969 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +233.1325 2.498307 +278.1908 100 +279.1939 15.400344 +280.1972 1.45009 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.272080000007 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +91.0389 1.213367 +303.0499 100 +304.0532 13.2034 +305.0552 1.88552 + +# SampleName = PYRIMETHAMINE +# InChI = InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +# InChIKey = WKSAUQYGYAYLPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800959999881 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000010010000000010000000000001111010001001000100000011000100110001101000011110000000010110010000101100101100011010111101000000000000000000000000000 +249.0901 100 +250.0928 11.105067 +251.0871 29.710891 +252.0898 2.519504 + +# SampleName = PYRIMETHAMINE +# InChI = InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +# InChIKey = WKSAUQYGYAYLPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800959999881 +# MSLevel = MS2 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000010010000000010000000000001111010001001000100000011000100110001101000011110000000010110010000101100101100011010111101000000000000000000000000000 +117.0575 1.737659 +125.0155 1.508399 +127.0543 1.529825 +128.0622 12.07362 +129.066 1.155939 +139.006 1.567321 +145.0652 1.655168 +149.0154 1.280211 +150.0106 1.206291 +152.0262 4.52734 +154.0652 5.866472 +155.0611 9.769241 +163.031 15.46109 +164.0339 1.587676 +165.0278 4.577691 +177.0215 69.780597 +178.0247 5.074777 +179.0184 18.973903 +180.058 1.601603 +190.0417 3.694935 +191.0481 1.551251 +192.0416 1.690521 +196.0868 3.844918 +197.0922 2.037624 +198.0899 18.928908 +199.0943 2.185465 +207.0683 4.799451 +209.0653 1.54161 +213.1134 3.298552 +233.0588 100 +234.0623 9.685679 +235.0559 26.647669 +236.0595 2.508999 +249.0902 23.582662 +250.093 2.513284 +251.0873 7.304165 + +# SampleName = Mepacrine +# InChI = InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) +# InChIKey = GPKJTRJOBQGKQK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2762599999692 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001010000111000001000010110101011001111110110110011111000111011001111101111111011110111111000000000000000000000000000 +86.0954 17.140036 +98.0964 3.827612 +112.1129 3.333914 +114.1282 1.632108 +140.1437 1.260382 +142.1594 100 +143.1624 9.513853 +201.0338 5.151885 +203.0313 1.533368 +216.0446 28.942324 +217.0477 3.502352 +218.0417 8.177964 +228.0446 1.992217 +229.0289 4.710461 +231.0255 1.277807 +235.0867 1.091944 +236.0941 2.021258 +240.0447 5.256433 +241.0477 1.109369 +242.0418 1.69019 +243.0452 1.515944 +244.0436 17.645351 +245.0449 3.397804 +246.0405 6.208979 +257.0473 5.935993 +258.0539 2.056107 +259.063 43.230528 +260.0659 6.993088 +261.0602 14.317245 +262.0635 1.725039 +269.0472 1.132601 +271.063 14.677354 +272.0661 2.451066 +273.0602 3.897311 +283.0636 1.271999 +285.0786 2.369751 +327.1258 15.025847 +328.1288 3.107394 +329.1235 4.913748 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-FGVBSWQGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793240000237 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +295.181 100 +296.1841 17.837007 +297.1878 1.898061 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-FGVBSWQGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793240000237 +# MSLevel = MS2 +# NumPeaks = 110 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +79.0535 3.150315 +81.0689 11.80118 +82.0648 3.250325 +91.0538 2.340234 +93.0697 3.040304 +94.0654 2.590259 +95.074 3.90039 +96.0805 4.110411 +105.0699 5.630563 +106.0655 3.420342 +107.0858 4.160416 +108.0808 14.571457 +109.087 2.380238 +110.0966 8.680868 +115.0545 3.660366 +117.0702 1.50015 +118.0658 1.30013 +120.081 5.410541 +122.0964 8.880888 +124.112 6.50065 +128.0497 15.381538 +129.0567 5.010501 +130.0654 72.387239 +131.0687 6.290629 +132.081 6.740674 +134.0966 23.792379 +135.1033 5.680568 +136.1122 12.641264 +137.116 1.380138 +138.128 2.290229 +142.0654 82.628263 +143.0724 35.933593 +144.0804 23.812381 +145.0843 2.310231 +146.0601 1.270127 +154.0653 43.274327 +155.0715 8.60086 +156.0809 81.038104 +157.0851 8.760876 +158.0602 9.110911 +159.0678 18.651865 +160.0725 2.070207 +166.0652 15.451545 +167.0729 33.653365 +168.0808 81.908191 +169.0778 19.381938 +170.0962 7.250725 +171.0921 4.790479 +172.0757 23.952395 +173.0799 2.550255 +179.0732 1.250125 +180.0807 34.893489 +181.0772 15.881588 +182.0958 11.481148 +183.0916 10.30103 +184.0756 28.982898 +185.0811 5.30053 +186.0902 1.970197 +191.073 2.380238 +192.0805 7.630763 +193.0882 7.810781 +194.0961 18.941894 +195.093 8.40084 +196.1119 17.791779 +197.1076 14.771477 +198.1109 2.210221 +199.087 1.460146 +204.0806 8.210821 +205.088 5.450545 +206.096 14.70147 +207.0974 3.680368 +208.1116 9.330933 +209.1078 7.460746 +210.0916 1.990199 +210.1263 3.180318 +212.1071 1.840184 +214.1228 1.890189 +217.0884 2.610261 +218.096 8.610861 +219.1025 7.190719 +220.1115 8.310831 +221.1075 15.541554 +222.1147 12.291229 +223.1226 14.881488 +224.1431 3.330333 +230.0961 1.30013 +231.1033 1.620162 +232.1118 5.260526 +233.1134 2.390239 +234.1275 18.40184 +235.1234 22.182218 +236.13 8.820882 +237.1451 1.530153 +238.1582 1.970197 +246.1277 2.740274 +247.1236 3.390339 +248.1428 8.170817 +249.1398 4.380438 +250.1578 1.130113 +252.1381 4.860486 +261.138 1.20012 +266.154 4.120412 +267.1575 1.220122 +275.1546 1.240124 +277.1699 75.917592 +278.1731 13.721372 +279.1763 1.180118 +295.1806 100 +296.1838 18.021802 +297.1869 2.430243 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763880000366 +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +129.0545 3.99133 +147.065 4.555364 +281.0653 1.337203 +303.0862 54.47171 +304.0896 8.767238 +305.0916 1.095113 +309.1177 1.476627 +345.0967 5.432468 +369.0969 1.058355 +413.1229 2.14713 +431.1335 11.507554 +432.1366 2.390489 +447.1282 2.784679 +449.1441 79.289191 +450.1474 17.075644 +451.1497 3.090144 +465.1389 46.056834 +466.1423 9.817988 +467.1445 1.950669 +507.1497 1.11666 +575.1752 1.247212 +593.1859 2.058406 +611.1966 100 +612.1998 26.565352 +613.2021 6.511103 +614.205 1.140742 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.276260000026 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +287.0549 27.990227 +288.0582 3.92778 +449.1079 3.153588 +595.1659 100 +596.1692 26.946133 +597.1715 6.852662 +598.1745 1.041252 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799200000304 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0035 2.260495 +178.9982 1.865806 +243.0301 1.440361 +255.0299 5.361628 +271.0249 11.661285 +272.0309 2.547542 +273.0399 1.491619 +283.025 1.117433 +300.0276 100 +301.0337 34.742939 +302.0365 5.146343 + +# SampleName = 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione +# InChI = InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3 +# InChIKey = VMGYORRTCREVTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010000010001001000010001000000110000000000011100000000110010011110011010100101101111000000000000000000000000000 +88.0295 2.079523 +92.0256 2.187902 +95.0126 4.010025 +102.0466 11.014022 +103.054 8.040371 +104.0609 1.781481 +105.0345 4.558694 +113.0389 22.657996 +114.0467 82.605162 +115.0525 12.152002 +116.0589 1.686649 +117.0337 2.140486 +119.0131 4.463862 +120.0203 2.059202 +121.0287 19.311793 +122.0354 3.393619 +128.0623 2.059202 +129.0338 4.958342 +130.0415 15.206936 +131.0494 49.637608 +132.0566 18.478629 +133.0604 1.991465 +135.0444 5.330895 +137.0598 1.52408 +140.0258 3.095577 +141.0336 37.038542 +142.0414 100 +143.0457 10.011515 +144.0552 1.39538 +145.0287 20.029804 +146.0329 1.686649 +149.0234 1.984691 +155.0606 2.052428 +157.0286 11.183364 +158.0364 37.959764 +159.0439 41.597236 +160.0503 7.816839 +165.055 4.16582 +168.0207 5.737316 +169.0284 40.113798 +170.0361 65.657387 +171.0426 15.775926 +172.0462 1.883086 +173.0233 18.322834 +174.0272 2.431755 +185.0237 1.903407 +186.0311 28.544334 +187.0386 43.649665 +188.043 4.951568 +197.0237 48.66897 +198.0307 32.899817 +199.0367 5.967622 +201.0182 18.932466 +202.0221 2.364018 +213.0182 4.965115 +214.0255 8.507756 +215.0338 80.938834 +216.0378 9.801531 +217.04 1.402154 +225.0225 2.01856 +226.026 4.795773 +227.0335 4.626431 +241.013 6.374043 +242.0171 1.144754 +243.0287 3.305561 +259.024 1.219264 + +# SampleName = 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione +# InChI = InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3 +# InChIKey = VMGYORRTCREVTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010000010001001000010001000000110000000000011100000000110010011110011010100101101111000000000000000000000000000 +105.0337 1.273384 +114.0466 12.268476 +115.0528 1.743378 +121.0288 2.352287 +130.0415 1.808205 +131.0493 7.124004 +132.0568 5.637618 +135.0443 2.352287 +141.0334 1.5188 +142.0415 23.2381 +143.0459 2.391647 +158.0363 7.144842 +159.0441 10.573717 +160.0515 7.052232 +165.0548 3.959066 +169.0283 3.320059 +170.0362 36.923504 +171.0421 6.100667 +173.0234 1.963327 +185.0598 1.051121 +186.031 14.352195 +187.0385 14.843026 +188.045 3.303853 +197.0233 11.562326 +198.0309 42.672254 +199.0357 5.964067 +201.018 6.996666 +213.0178 1.106686 +214.0258 12.54862 +215.0336 100 +216.0383 13.544175 +217.041 1.419244 +225.0186 3.468235 +226.0258 10.777459 +227.0318 3.22745 +241.0128 1.61141 +242.0203 1.771161 +243.0283 4.94073 +244.0358 3.225134 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-FGVBSWQGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793240000237 +# MSLevel = MS2 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +79.0531 3.391747 +81.0688 6.519691 +82.0646 3.806294 +91.0542 3.259845 +93.07 2.440173 +94.0654 3.683814 +95.074 4.861504 +96.0803 2.741662 +105.0702 4.607123 +106.0657 4.041832 +107.0736 2.2329 +108.081 13.190126 +110.0966 3.966459 +115.0544 16.346335 +116.0512 1.931411 +117.0582 1.771246 +118.0652 1.818353 +120.0812 5.539853 +122.0968 5.813077 +124.1123 2.798191 +128.0499 42.877332 +129.0565 10.994912 +130.0655 91.916337 +131.069 9.270774 +132.0808 4.183154 +134.0968 14.122857 +135.1023 2.016205 +136.1123 6.642171 +140.0492 1.884304 +142.0655 100 +143.0727 49.293386 +144.0802 20.689655 +145.0842 2.487281 +146.0604 3.146787 +152.0625 1.705295 +154.0654 63.256077 +155.0714 12.6531 +156.081 85.933673 +157.0851 10.439043 +158.0603 14.217072 +159.0678 17.363859 +160.0723 2.459016 +165.07 2.440173 +166.0654 22.800075 +167.0729 78.387036 +168.0805 71.83908 +169.0777 17.222536 +170.0601 8.422838 +170.0959 5.389109 +171.0929 2.053891 +172.0757 21.047673 +173.0796 2.600339 +179.0734 3.09968 +180.0808 40.832862 +181.0769 21.89561 +182.0839 9.148295 +183.0681 8.196721 +184.0755 28.641417 +185.0795 3.608442 +191.073 5.304315 +192.0804 10.17524 +193.0881 12.012436 +194.096 18.927831 +195.0929 7.678538 +196.1117 8.441681 +197.1077 3.664971 +204.0806 16.110797 +205.0869 6.642171 +206.0958 12.737893 +207.0926 6.736386 +208.1113 5.784813 +209.1078 4.503486 +210.0912 2.647447 +217.0885 4.682495 +218.0959 12.040701 +219.094 5.662333 +220.1111 7.716224 +221.1074 15.922367 +222.1136 5.775391 +223.1226 4.296213 +230.0962 2.016205 +231.1024 1.375542 +232.1117 5.539853 +233.1083 3.749764 +234.1276 6.736386 +235.1229 13.001696 +236.1282 3.043151 +247.1231 3.16563 +248.141 1.658187 +277.1702 6.595063 +278.1735 1.516865 +295.1806 4.428114 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763880000366 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +85.0275 4.335615 +129.0548 7.889021 +147.0652 1.407539 +151.0754 2.49254 +153.0183 42.768124 +154.0217 2.97525 +165.0181 1.499693 +171.0288 3.704801 +177.0545 29.343295 +178.0579 2.617606 +179.0337 5.622477 +195.0285 10.200544 +219.0284 3.962612 +245.0441 3.45796 +263.0547 4.496884 +285.0755 2.044936 +303.0863 100 +304.0895 14.474724 +305.0918 1.91987 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2757400000683 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +593.1511 100 +593.2683 2.752294 +594.1543 32.786094 +595.1566 7.516498 + +# SampleName = 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione +# InChI = InChI=1S/C14H10O5/c1-17-9-4-3-7-10(14(9)18-2)11(15)8-5-6-19-13(8)12(7)16/h3-6H,1-2H3 +# InChIKey = VMGYORRTCREVTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010000010001001000010001000000110000000000011100000000110010011110011010100101101111000000000000000000000000000 +132.0567 1.257182 +135.0442 1.612734 +142.0415 2.197819 +160.0519 3.828555 +165.0548 3.246471 +170.0364 9.251842 +171.0431 2.616379 +175.0753 1.065154 +185.0596 2.119807 +186.0312 2.373344 +187.0389 3.641028 +188.0466 3.987578 +198.0313 37.278905 +199.0366 5.667822 +200.0451 1.540723 +201.0186 1.228678 +213.0547 1.03365 +214.0262 10.049957 +215.034 100 +216.0404 24.488051 +217.0435 2.814408 +225.0185 2.41235 +226.0262 25.043131 +227.0312 4.104595 +229.0497 1.065154 +230.0573 2.292332 +241.0496 1.129664 +242.0211 5.154747 +243.0285 4.652175 +244.0367 32.146661 +245.0401 3.752044 +259.0603 5.327272 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.276260000026 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.0549 1.357888 +287.0548 100 +288.0582 14.090444 +289.0601 1.893186 +449.1078 1.120524 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2756120000577 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +301.0719 100 +302.0753 18.784626 +303.078 2.125173 +325.0722 1.558172 +343.0824 1.558172 +609.1832 23.294668 +610.186 7.925035 +611.189 1.939058 + +# SampleName = UMBELLIFERONE +# InChI = InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H +# InChIKey = ORHBXUUXSCNDEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800519999703 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000010000000011010001000000010000000001001100000000010100011110001010100101001111000000000000000000000000000 +91.0544 3.668033 +107.0493 31.175914 +108.0527 2.518916 +119.0493 17.451135 +120.0526 1.622005 +135.0444 3.948613 +163.0392 100 +164.0425 11.116015 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2756120000577 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +301.0714 7.375836 +302.0751 1.076764 +609.1825 100 +610.1855 31.37422 +611.1877 7.398268 +612.1901 1.067791 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2757400000683 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +284.0332 9.22478 +285.0408 100 +286.0445 19.041977 +287.0474 2.928233 +429.0839 2.081923 +593.1512 13.202437 +594.1551 4.99323 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2756120000577 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +301.0718 88.056331 +302.0751 14.467916 +303.0775 2.145609 +609.183 100 +610.1862 32.024711 +611.1894 8.144015 +612.1924 1.18241 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2756120000577 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +125.0242 1.161472 +151.0038 1.656005 +164.0116 1.973595 +242.0584 3.611451 +257.0822 4.64135 +258.0533 1.674153 +283.0614 1.665079 +286.0486 12.086566 +287.0526 1.701375 +301.0721 100 +302.0754 18.973731 +303.0779 2.508961 +325.0718 1.510821 +343.0827 2.13239 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2756120000577 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +286.0481 2.008752 +301.0717 100 +302.0751 17.673434 +303.0774 2.155822 +325.0721 1.969295 +343.0824 2.335175 +609.1821 2.277782 + +# SampleName = alpha-Lapachone +# InChI = InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 +# InChIKey = PJWHOPKRRBUSDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010001000000100110100000000100001000110000011111011010110101101111000000000000000000000000000 +159.0441 6.722974 +173.0595 1.165717 +183.0439 4.802906 +187.0389 100 +188.0422 8.447206 +197.0959 1.821603 +201.0544 10.409396 +202.0578 1.159152 +225.0908 8.801133 +226.0941 1.339125 +243.1015 22.694551 +244.1048 3.420566 + +# SampleName = alpha-Lapachone +# InChI = InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 +# InChIKey = PJWHOPKRRBUSDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010001000000100110100000000100001000110000011111011010110101101111000000000000000000000000000 +105.0335 2.296945 +131.0493 2.642374 +133.0285 1.16505 +155.0493 5.445125 +159.0442 100 +160.0475 8.355822 +173.0596 1.99084 +179.0852 2.003177 +183.0439 9.900227 +184.0476 1.12804 +187.0389 77.865591 +188.0422 8.128364 +197.0958 1.019322 +201.0544 2.447299 +210.0671 1.175845 +214.0623 1.044767 +225.0907 1.775718 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2732799999358 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +319.045 100 +320.0483 15.054314 +321.0502 2.726118 + +# SampleName = 6-Methylcoumarin +# InChI = InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3 +# InChIKey = FXFYOPQLGGEACP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754960000054 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000110000000001000100000000010000011100001010100101101111000000000000000000000000000 +77.0371 4.678737 +79.0533 9.43759 +89.0384 2.211184 +91.0541 11.280244 +92.0579 1.6664 +95.0491 8.492229 +102.0463 2.707899 +103.0543 52.010896 +104.0589 5.672168 +105.07 100 +106.0734 10.495113 +115.0543 51.017465 +116.0591 6.505368 +117.0691 1.650377 +118.0416 6.841852 +131.0495 1.938792 +161.06 2.579715 + +# SampleName = Ginsenoside-Rc +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 +# InChIKey = JDCPEKQWFDWQLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2805199999948 +# MSLevel = MS2 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000110000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +259.0803 1.230363 +289.0917 1.557069 +295.1017 31.853886 +296.1054 3.32615 +313.1125 5.453218 +325.1125 100 +326.1157 12.227165 +327.1173 2.547616 +343.1228 3.416516 +369.3151 2.026276 +407.3666 39.166551 +408.3702 11.636313 +409.3766 3.110663 +425.3774 54.417489 +426.3808 16.064229 +427.3855 3.169748 +443.3877 14.121368 +444.3914 3.722369 +457.1545 43.625747 +458.1578 7.281385 +459.1598 1.960239 +475.165 5.341999 +476.1688 1.049632 +487.1651 27.061032 +488.1685 5.074378 +489.1709 1.685667 +505.1759 3.197553 +539.4099 1.112192 +557.4195 2.704018 +569.4197 2.259141 +575.4303 4.469623 +576.4336 1.567496 +587.4304 11.73363 +588.4333 4.118588 +589.4357 1.091339 +605.4407 13.471431 +606.4447 5.095231 +607.4483 1.226887 +619.2068 8.021688 +620.2102 2.189629 +637.2179 3.117614 +649.2179 1.24079 +719.4715 1.664813 +731.4726 1.06701 +737.4828 3.148895 +738.4847 1.025302 +749.4827 12.338385 +750.4861 5.147365 +751.489 1.758654 +755.4934 1.424997 +767.4933 21.590435 +768.4969 8.188517 +769.4997 2.697067 +881.5251 1.61963 +899.5353 5.08828 +900.5383 2.071458 +929.5457 1.855971 +1209.8745 1.27207 + +# SampleName = beta-Lapachone +# InChI = InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 +# InChIKey = QZPQTZZNNJUOLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010001000000100110100000000100001000110000011111011010110101101111000000000000000000000000000 +159.0441 5.647907 +173.0597 1.206622 +183.044 4.591468 +187.039 100 +188.0423 9.378403 +197.096 1.852637 +201.0545 12.290919 +202.0579 1.308654 +225.0909 11.182317 +226.0943 1.684685 +243.1016 38.106894 +244.1049 5.3206 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2732799999358 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +319.0445 100 +320.0478 13.486725 +321.0498 2.404921 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2732799999358 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +111.0081 2.338612 +137.0235 1.905462 +153.0184 17.82074 +154.0219 1.210038 +165.0184 8.75837 +166.0245 1.372966 +179.0338 2.626716 +183.0287 2.187606 +189.0548 1.070953 +195.0287 1.754456 +217.0496 4.385146 +245.0444 10.453218 +246.0483 1.323293 +255.0285 1.007371 +263.055 2.545252 +273.0394 13.069999 +274.0431 1.978978 +290.0421 3.757277 +291.0482 1.311371 +301.0345 4.021538 +319.0452 100 +320.0483 14.657553 +321.0504 2.676389 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2732799999358 +# MSLevel = MS2 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +105.0708 2.251564 +109.0288 5.343989 +111.0079 3.648367 +115.0548 3.648367 +121.0291 4.2877 +123.0447 1.938846 +125.0237 2.522585 +133.0654 2.960389 +137.0236 13.849896 +139.0394 3.43294 +143.0495 2.161223 +147.0447 5.587213 +149.0233 2.321056 +152.0111 2.216817 +153.0187 100 +154.022 7.185546 +161.06 6.636553 +163.0393 3.057679 +165.0183 6.782488 +166.0255 2.432245 +171.0445 9.861015 +175.039 3.613621 +177.0547 2.515636 +179.0339 8.672689 +183.0291 1.542738 +187.0389 1.480195 +189.0547 12.119527 +190.0577 1.466296 +191.0339 1.612231 +193.0132 1.911049 +195.0294 3.14107 +199.0388 5.031272 +200.0453 1.681723 +203.034 10.437804 +204.0393 2.022238 +205.0491 1.473245 +207.0289 1.528839 +208.0363 1.876303 +209.0446 1.4246 +216.0416 3.405142 +217.0494 36.247394 +218.0527 4.753301 +219.0286 8.818624 +221.0446 1.924948 +227.034 4.023628 +229.0489 1.438499 +231.029 1.626129 +232.0359 1.709521 +233.0439 1.591383 +235.0597 2.00139 +244.0366 3.259208 +245.0444 19.763725 +246.0479 2.661571 +255.0288 2.557331 +273.0393 5.705351 +301.0347 1.445448 +319.0454 1.292564 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +183.0919 100 +184.0949 9.737385 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +123.0439 1.295752 +147.044 34.837357 +148.0474 2.829942 +153.0183 63.108934 +154.0216 3.634892 +171.0286 1.308805 +273.0756 100 +274.0788 12.890509 +275.081 1.809179 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +91.0542 2.482734 +107.0493 1.309828 +119.0492 17.385176 +120.0527 1.423595 +123.0441 2.193786 +147.0442 16.906953 +148.0475 1.523267 +153.0184 100 +154.0217 6.475646 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.272080000007 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +91.0386 1.219965 +145.0497 1.690634 +303.0499 100 +304.0533 14.64804 +305.0554 2.084486 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2799199999736 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +463.0886 100 +464.0924 23.703801 +465.0939 4.88702 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2757359999969 +# MSLevel = MS2 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +84.0803 1.890791 +91.0543 17.683641 +92.0576 1.207541 +103.0543 2.978415 +105.0701 47.802443 +106.0733 3.324223 +115.0543 11.919237 +116.0582 1.123878 +117.0701 62.965029 +118.0734 4.72419 +128.0621 2.632606 +129.07 24.521725 +130.0734 2.169669 +141.0699 9.941993 +142.0762 1.87127 +153.0699 5.307044 +154.0771 2.574042 +155.0855 30.868983 +156.089 3.254504 +165.0697 2.96726 +178.0776 32.285682 +179.085 32.533884 +180.0886 3.943332 +189.0697 1.519884 +190.0773 8.631268 +191.0853 100 +192.0912 21.696693 +193.0998 9.476267 +194.1038 1.321881 +202.0775 2.850131 +203.0853 47.980925 +204.0924 33.766524 +205.1005 37.548106 +206.1041 5.11183 +215.0852 1.876848 +216.0926 3.550114 +217.1008 20.42501 +218.1085 53.706286 +219.1119 7.549222 +231.1167 2.484801 +233.1321 7.091862 +234.1357 1.185231 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2757359999969 +# MSLevel = MS2 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +84.0798 1.420155 +91.0544 18.316874 +92.0576 1.289239 +103.0545 5.948146 +105.0702 36.303612 +106.0735 2.558557 +115.0546 29.194297 +116.0588 2.689473 +117.0703 47.519709 +118.0737 4.04417 +127.0546 2.29957 +128.0624 12.579332 +129.0701 24.936676 +130.0737 2.3138 +141.0702 13.322139 +142.076 2.125964 +145.065 1.724678 +152.0622 1.747446 +153.07 9.206819 +154.0774 5.108575 +155.0857 14.656914 +156.0891 1.505535 +165.07 11.443777 +166.0745 1.639298 +178.0778 62.262003 +179.0846 22.281356 +180.0885 3.036685 +189.0699 11.736916 +190.0775 22.139056 +191.0855 100 +192.0912 20.778666 +193.0983 3.793722 +202.0777 21.882915 +203.0854 92.048268 +204.0919 32.842872 +205.0998 13.908416 +206.1039 2.319492 +215.0855 7.408145 +216.0925 5.714774 +217.101 46.890742 +218.1077 20.824202 +219.1117 3.104989 +231.1167 1.124171 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.272080000007 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +91.0389 1.514102 +303.0499 100 +304.0532 13.956923 +305.0553 2.017931 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2720799999502 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +127.0391 2.518893 +145.0497 2.2762 +303.0501 100 +304.0534 13.384085 +305.0554 1.877934 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2720799999502 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +127.0389 1.801977 +303.0496 100 +304.053 13.334627 +305.0551 1.965716 + +# SampleName = Neriifolin +# InChI = InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1 +# InChIKey = VPUNMTHWNSJUOG-BAOINKAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744320000311 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010001000001000100000010000011101001011010011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +85.0281 1.193407 +117.0544 1.450725 +129.0546 4.317125 +161.0808 2.45093 +339.232 26.20965 +340.2353 5.543017 +357.2425 16.975277 +358.246 3.644337 +375.2533 67.856654 +376.2565 15.393756 +377.2591 2.117528 +467.2793 2.272261 +485.2898 1.951682 +499.3054 2.979244 +517.3161 10.309807 +518.3191 3.018568 +535.3268 100 +536.3301 29.957427 +537.3329 6.160238 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.271639999999 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.0598 100 +272.0631 14.060202 +273.0651 1.695222 +433.1125 2.017604 +579.1705 24.239504 +580.1736 6.4346 +581.1761 1.507589 + +# SampleName = UMBELLIFERONE +# InChI = InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H +# InChIKey = ORHBXUUXSCNDEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800519999703 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000010000000011010001000000010000000001001100000000010100011110001010100101001111000000000000000000000000000 +163.0392 100 +164.0425 10.219215 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.271639999999 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.06 100 +272.0633 13.351935 +273.0655 1.474047 + +# SampleName = Quinine +# InChI = InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1 +# InChIKey = LOUPRKONTZGTKE-VOMFEXJBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740079999676 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001101010011110001000001110000101110011111000000011100111101101011011111111111000000000000000000000000000 +307.1809 3.840174 +325.1917 100 +326.1949 19.004542 +327.1977 2.302414 + +# SampleName = Neriifolin +# InChI = InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1 +# InChIKey = VPUNMTHWNSJUOG-BAOINKAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744320000311 +# MSLevel = MS2 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010001000001000100000010000011101001011010011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +83.0482 2.386722 +85.0278 56.54834 +86.0311 1.581052 +87.0433 5.960746 +93.0699 1.302399 +95.0854 2.441241 +99.0441 25.290768 +100.0478 1.932396 +101.0598 4.119215 +105.0698 2.31403 +107.0858 7.263145 +109.1011 4.052581 +111.0442 16.555609 +112.0476 1.054034 +113.0598 3.077296 +115.0757 3.065181 +117.0549 4.403925 +119.0857 4.161619 +121.1015 13.926581 +122.1048 1.259995 +123.1174 1.472014 +125.0599 3.646717 +129.0548 17.446087 +130.0581 1.138842 +131.0858 5.215653 +133.1015 9.571117 +134.1051 1.09038 +135.117 22.340683 +136.1203 2.271626 +137.0779 1.144899 +139.0753 1.677974 +143.0705 21.268476 +144.0739 1.520475 +145.1013 9.250061 +146.1049 1.114611 +147.1169 12.787739 +148.1205 1.362976 +149.1325 6.766416 +151.1119 7.438818 +153.0549 6.584686 +155.0708 1.684032 +157.1016 4.240368 +159.1171 12.127453 +160.1201 1.459898 +161.081 15.023019 +161.1326 18.154834 +162.1358 2.301914 +163.1118 5.251999 +165.0911 1.853647 +169.1013 1.750666 +171.1168 4.603828 +173.1326 4.682578 +175.0753 1.932396 +175.1481 4.870366 +177.0911 5.361037 +179.1066 2.265568 +183.1168 3.549794 +185.1323 11.515629 +186.1362 1.641628 +187.148 10.909862 +188.1511 1.593167 +189.0907 3.259026 +189.1636 3.380179 +191.1066 3.574025 +193.1223 1.32663 +195.1166 1.27211 +197.1324 4.276714 +199.1479 6.269687 +200.1518 1.102496 +201.1637 6.00315 +203.1065 3.634601 +205.1223 10.425248 +206.1254 1.290283 +207.1381 3.804216 +209.1324 1.338745 +211.1483 5.324691 +213.1635 4.918827 +215.1071 1.744609 +215.1794 4.991519 +217.1221 5.451902 +219.1378 2.029319 +223.1477 1.835474 +225.1636 2.247395 +227.1791 2.580567 +229.1223 7.35401 +230.1256 1.09038 +231.1378 19.354252 +232.141 3.016719 +233.1527 1.308457 +237.1636 2.108069 +239.1433 2.23528 +243.1381 7.832566 +244.1412 1.35086 +245.1532 5.554882 +251.1795 1.883935 +253.1948 2.198934 +255.2104 2.804701 +257.1536 12.781682 +258.157 2.441241 +259.1686 1.768839 +265.1947 1.332687 +269.1537 1.241822 +271.1693 3.228738 +277.1954 2.102011 +279.2108 8.353526 +280.2142 1.986915 +283.1693 4.955173 +293.2266 21.213957 +294.2298 4.567482 +295.2411 2.320087 +297.1856 2.041434 +303.2108 3.216622 +311.237 7.523625 +312.2406 1.69009 +321.2215 24.224618 +322.2251 5.306518 +337.2167 1.980858 +339.2322 100 +340.2355 23.564332 +341.2387 2.810758 +357.2428 59.825539 +358.2461 13.023988 +359.2487 1.986915 +375.2532 2.871335 +517.3162 3.398352 + +# SampleName = UMBELLIFERONE +# InChI = InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H +# InChIKey = ORHBXUUXSCNDEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2719480000103 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000010000000011010001000000010000000001001100000000010100011110001010100101001111000000000000000000000000000 +89.0402 8.806225 +91.0198 1.100778 +95.0506 9.271209 +105.0351 11.472765 +117.0347 12.896185 +118.0379 1.119757 +119.0137 1.138736 +123.0452 36.287721 +124.0485 3.359271 +133.0296 100 +134.0329 9.688745 +161.0248 71.265895 +162.0283 7.316379 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.271639999999 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.0601 12.327768 +272.0634 1.76395 +579.171 100 +580.1743 26.115415 +581.1765 6.238038 + +# SampleName = UMBELLIFERONE +# InChI = InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H +# InChIKey = ORHBXUUXSCNDEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2719480000103 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000010000000011010001000000010000000001001100000000010100011110001010100101001111000000000000000000000000000 +117.0346 3.307241 +123.0451 3.261027 +133.0293 29.138384 +134.0327 2.368505 +161.0245 100 +162.0278 11.357269 +163.0295 1.019612 + +# SampleName = 3,4-DIHYDROCOUMARIN +# InChI = InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 +# InChIKey = VMUXSMXIQBNMGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754960000054 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010010001000000110000100001000100001000010000011101001010110101001111000000000000000000000000000 +107.0491 13.696509 +108.0531 1.083896 +121.0647 10.529279 +132.102 2.195946 +149.0597 100 +150.1125 23.564189 +151.1165 1.611768 + +# SampleName = UMBELLIFERONE +# InChI = InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H +# InChIKey = ORHBXUUXSCNDEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800519999703 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000010000000011010001000000010000000001001100000000010100011110001010100101001111000000000000000000000000000 +77.0372 9.863843 +95.0493 17.700454 +105.0449 100 +106.0483 8.108926 +107.0495 74.160363 +108.0531 6.293495 + +# SampleName = UMBELLIFERONE +# InChI = InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H +# InChIKey = ORHBXUUXSCNDEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2719480000103 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000010000000011010001000000010000000001001100000000010100011110001010100101001111000000000000000000000000000 +89.0401 33.293698 +90.043 4.558066 +91.0191 10.146651 +95.0506 42.687277 +105.035 26.714229 +106.0378 5.430044 +117.0347 19.381688 +123.0452 62.148236 +124.0485 6.183115 +133.0295 100 +134.0327 11.335711 +161.0248 27.98256 + +# SampleName = 3,4-DIHYDROCOUMARIN +# InChI = InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 +# InChIKey = VMUXSMXIQBNMGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754960000054 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010010001000000110000100001000100001000010000011101001010110101001111000000000000000000000000000 +103.0533 7.415254 +107.0491 100 +108.0524 8.289195 +121.0647 41.498941 +122.0684 5.958686 +132.1017 10.195975 +149.0598 47.669492 +150.1129 10.037076 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +148.0397 100 +149.043 8.271743 +150.1129 6.148065 +166.0504 1.484747 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.271639999999 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.06 100 +272.0632 13.664951 +273.0654 1.635692 + +# SampleName = 3,4-DIHYDROCOUMARIN +# InChI = InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 +# InChIKey = VMUXSMXIQBNMGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754960000054 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010010001000000110000100001000100001000010000011101001010110101001111000000000000000000000000000 +77.0378 5.00689 +79.0544 6.293064 +95.0493 6.109325 +103.0543 27.790537 +105.0448 24.666973 +107.0493 100 +108.0527 10.519063 +121.0648 17.13367 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +65.0387 3.714212 +75.0235 15.882125 +76.0188 6.706216 +77.0391 11.722982 +90.0342 5.11349 +91.0413 1.663657 +92.0499 38.876709 +93.0533 2.501934 +95.0497 11.781016 +102.0343 70.840856 +103.0376 6.16456 +105.0453 23.336343 +106.0483 1.657209 +110.0606 1.154243 +120.0449 17.89399 +130.0405 100 +131.0435 8.415012 +148.0399 6.042043 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +124.0397 100 +125.0429 5.908932 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.271639999999 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.0604 100 +272.0637 13.059629 +273.0659 1.611325 + +# SampleName = EUGENOL +# InChI = InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 +# InChIKey = RRAFCDWBNXTKKO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2756239999876 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000001000100000000000000001000001000000000000110000000000001100000000000100011000001010010101101111000000000000000000000000000 +103.0542 3.888983 +105.0696 29.028176 +106.0731 2.277712 +109.0284 16.306732 +110.0322 1.771554 +121.0644 1.1726 +122.0363 1.746246 +124.0518 100 +125.0553 9.347056 +131.0489 2.581407 +133.0646 12.561161 +134.0683 1.206344 +137.0596 30.015185 +138.0632 3.332209 +149.0597 1.69563 +150.0672 1.771554 +165.0909 2.404252 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +88.076 1.180424 +92.0496 17.207376 +93.0529 1.010701 +95.0493 1.336569 +105.0449 2.787702 +120.0446 13.946995 +130.0293 19.841479 +131.0326 1.864408 +132.102 1.387486 +148.0394 100 +149.0426 8.928284 +166.0501 1.170241 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2803600000952 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +577.1561 100 +578.1595 30.970518 +579.1622 6.714628 +580.1642 1.523487 + +# SampleName = Neriifolin +# InChI = InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1 +# InChIKey = VPUNMTHWNSJUOG-BAOINKAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744320000311 +# MSLevel = MS2 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010001000001000100000010000011101001011010011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +85.028 14.477493 +87.0438 1.885724 +99.0443 10.091454 +107.0856 1.388598 +111.0444 4.730042 +117.055 3.979108 +121.1016 3.324663 +125.0601 1.103327 +129.0549 12.077862 +133.1014 1.552209 +135.1171 7.891094 +143.0705 13.233628 +145.1013 1.489281 +147.1172 1.940261 +149.1326 1.357134 +151.1121 1.954944 +153.0547 1.592063 +159.1171 1.959139 +161.0812 13.955196 +185.1326 1.9927 +187.1483 2.926123 +189.164 1.101229 +201.1641 1.571087 +203.1067 1.008936 +205.1224 3.846961 +207.1382 1.403281 +213.1639 1.071863 +215.1793 1.428452 +217.1226 1.157864 +229.1224 1.621429 +231.1382 9.728573 +232.1416 1.438939 +243.1379 1.896212 +245.1539 1.514452 +255.2109 1.040399 +257.1538 4.400722 +279.211 2.752024 +283.1696 1.357134 +293.2267 7.794605 +294.2302 1.63821 +295.2416 1.254352 +303.211 1.013131 +311.2374 4.738432 +312.2406 1.069765 +321.2217 9.97399 +322.2252 2.277971 +337.2165 1.436842 +339.2324 100 +340.2358 21.46453 +341.2386 2.800268 +357.243 55.812392 +358.2463 12.021228 +359.249 1.615136 +375.2535 19.463439 +376.2568 4.444771 +449.2689 1.023619 +467.2793 1.237572 +485.2899 1.315182 +499.3058 1.522843 +517.3162 3.064563 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +65.0387 8.532423 +74.0151 7.636519 +75.0232 61.28413 +76.0186 30.610068 +77.0388 19.816553 +90.0339 10.601536 +91.0417 7.103242 +92.0496 21.693686 +95.0493 15.12372 +100.0185 3.924915 +102.0339 100 +103.0373 7.337884 +105.0449 31.100683 +106.0481 2.346416 +120.0444 11.753413 +130.04 63.374573 +131.0432 6.05802 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +78.0343 40.112127 +79.0414 7.83712 +80.0499 97.220419 +81.0532 6.45028 +96.0447 63.499557 +97.0479 4.355267 +106.0289 2.649749 +122.024 1.912068 +124.0396 100 +125.0428 6.727648 +140.0346 2.165831 + +# SampleName = Oxamniquine +# InChI = InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3 +# InChIKey = XCGYUJZMCCFSRP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2775319999892 +# MSLevel = MS2 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001010000001000000110011000110100000001100100110111011000101100010110110101011110101111100101111111101011111111111000000000000000000000000000 +103.0543 2.282904 +105.0696 1.369742 +106.0654 1.711626 +115.0543 2.955643 +116.0499 1.877054 +117.0576 18.144121 +118.0651 18.336017 +119.0689 1.614575 +120.0808 1.632221 +128.0622 1.387388 +129.0577 4.8724 +130.0653 28.091846 +131.0728 22.251141 +132.0805 13.593753 +133.0777 1.963077 +134.06 2.324812 +142.065 2.415246 +143.0729 11.134394 +144.0809 64.113197 +145.0884 55.334495 +146.0479 8.053025 +146.0964 77.148907 +147.0991 6.003926 +148.0755 2.05351 +155.0605 2.157178 +156.0809 1.843969 +157.0764 3.220328 +158.0837 3.877628 +159.0917 20.929925 +160.0758 9.755829 +161.0712 5.174581 +162.0914 4.18422 +163.0503 1.418268 +172.0756 1.607958 +173.071 2.52112 +174.0913 100 +175.0934 9.978605 +176.0947 4.054084 +185.0708 1.568256 +187.0864 15.137746 +188.0897 1.47341 +190.086 2.027042 +191.0818 1.043298 +205.0603 1.184463 + +# SampleName = Ginsenoside-Rb1 +# InChI = InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 +# InChIKey = GZYPWOGIYAIIPV-JBDTYSNRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752040000523 +# MSLevel = MS2 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +289.0911 1.534588 +325.1124 100 +326.1156 11.533227 +327.1173 2.405662 +343.1227 8.671612 +344.1259 1.030998 +407.3665 14.847392 +408.3699 4.796012 +409.3773 1.070128 +425.3771 24.524482 +426.3808 7.59638 +427.3855 1.415496 +443.3878 6.288067 +444.391 1.971826 +451.1438 1.670693 +487.1652 79.825785 +488.1686 13.076321 +489.1702 3.144033 +505.1759 11.140223 +506.1786 2.022866 +569.4201 1.233455 +587.4306 5.641567 +588.4338 2.140257 +605.4409 9.175202 +606.4446 3.089591 +649.2183 28.515771 +650.2219 6.225118 +651.2244 2.104529 +667.2286 8.942121 +668.232 2.420974 +749.4831 6.893736 +750.4861 3.053864 +767.4936 18.826772 +768.4971 6.936269 +769.5002 2.468611 +785.5043 4.440437 +786.5074 1.818708 +911.5349 1.321923 +929.5457 5.38807 +930.5496 2.284868 +947.5564 1.296403 +1091.5988 2.69999 +1092.6017 1.315118 +1109.6097 1.168805 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2803600000952 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +269.0453 22.235095 +270.0494 3.555833 +577.156 100 +578.1594 30.665716 +579.1623 6.70172 +580.1641 1.318956 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +78.0343 4.393844 +80.0499 12.378956 +96.0447 7.109212 +106.0289 1.420249 +124.0396 100 +125.0428 7.066175 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +78.0342 83.407637 +79.0418 48.478387 +80.0497 100 +81.0532 9.90502 +96.0447 94.45629 +97.0479 6.648575 +124.0396 26.574918 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +78.0344 90.125571 +79.0421 79.794521 +80.0498 100 +81.0532 6.164384 +96.0446 92.123288 +97.0479 7.648402 + +# SampleName = META-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = XHQZJYCNDZAGLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +94.0417 5.273229 +109.0652 100 +110.0686 7.233947 +132.1023 1.049018 +135.0445 6.022849 +150.1129 8.571107 +151.1161 1.313524 +153.0551 21.84366 +154.0586 2.083404 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2803600000952 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +268.0384 9.573339 +269.0458 100 +270.0492 18.870728 +271.0507 1.878582 +413.0878 2.30312 +431.0988 1.082573 +577.1567 56.283167 +578.1607 17.437911 +579.1621 4.998939 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2803600000952 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +268.0383 25.247237 +269.046 100 +270.0493 17.834289 +271.0519 2.202277 +413.0893 1.238261 +577.1579 6.025098 +578.1608 2.310313 + +# SampleName = Oxamniquine +# InChI = InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3 +# InChIKey = XCGYUJZMCCFSRP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2775319999892 +# MSLevel = MS2 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001010000001000000110011000110100000001100100110111011000101100010110110101011110101111100101111111101011111111111000000000000000000000000000 +117.0576 6.487795 +118.0649 3.729501 +120.0809 1.064404 +129.0577 1.048053 +130.0653 7.429571 +131.0725 2.856395 +132.0808 5.004823 +143.0728 2.756659 +144.0809 21.81946 +145.0886 50.370334 +146.0477 3.613414 +146.0963 36.233875 +147.0976 2.862936 +148.0755 2.055231 +157.0765 1.361979 +158.084 1.685715 +159.0918 17.313321 +160.0759 7.679731 +161.0714 5.246808 +162.0913 3.443371 +163.0503 3.827603 +173.0715 2.969212 +174.0913 100 +175.0935 8.523405 +176.0944 11.080591 +185.0709 1.988195 +187.0865 28.478933 +188.0897 2.642207 +190.0861 3.234087 +191.0815 4.829875 +204.0892 1.98983 +221.0919 10.697994 +222.0949 1.070944 + +# SampleName = Ginsenoside-Rb1 +# InChI = InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 +# InChIKey = GZYPWOGIYAIIPV-JBDTYSNRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752040000523 +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +289.0909 2.175629 +325.112 100 +326.1152 11.085402 +327.1167 2.374112 +343.1223 2.322572 +407.366 16.521186 +408.3695 4.84253 +409.3752 1.014343 +425.3766 20.94482 +426.3799 5.981884 +427.3838 1.141548 +443.3872 4.174708 +444.3903 1.325774 +487.1646 21.53588 +488.1678 3.808448 +489.1692 1.013247 +505.1754 1.457365 +569.4185 1.191991 +587.4293 3.960874 +588.4331 1.459558 +605.4397 4.621019 +606.4432 1.85104 +649.2171 2.542986 +749.4818 2.783139 +750.4855 1.342223 +767.4922 2.196465 +768.4954 1.028599 + +# SampleName = Santonin +# InChI = InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 +# InChIKey = XJHDMGJURBVLLE-BOCCBSBMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280436000002 +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000100000000110001010111011010110101100111000000000000000000000000000 +117.0701 1.370986 +121.1013 1.166731 +131.0857 2.302515 +135.0807 45.213153 +136.0842 3.925725 +143.0856 1.058414 +145.1014 23.577563 +146.1048 2.633656 +149.0963 11.466151 +150.0997 1.216248 +155.0858 9.847582 +156.0893 1.04294 +158.0728 24.888201 +159.0795 8.030948 +160.0867 1.84294 +161.0962 9.473114 +162.0997 1.129594 +171.0804 1.090909 +172.088 4.010832 +173.0961 100 +174.1008 12.52147 +175.1061 1.087814 +186.104 5.369439 +187.1098 1.070793 +201.1273 8.76441 +202.1309 1.223985 + +# SampleName = META-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = XHQZJYCNDZAGLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +66.0465 1.734479 +77.0389 29.188956 +78.045 1.97763 +79.0546 3.209596 +91.0542 1.550765 +92.0259 58.015886 +93.0311 4.933268 +94.0416 100 +95.049 39.698492 +96.0526 2.512563 +105.0451 70.319339 +106.0482 5.300697 +107.0494 1.847949 +108.0571 3.490571 +109.0649 4.960285 +111.0445 1.210353 +125.0601 1.99384 +135.0556 2.998865 + +# SampleName = Thioinosinic acid +# InChI = InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 +# InChIKey = ZKRFOXLVOKTUTA-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2723859999542 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100011000001001010010110001001001010111010100111110011110011001100110100001001110111100111100011110111010101011011111011111000000000000000000000000000 +97.0285 4.893062 +153.0233 100 +154.0253 5.039124 +155.0192 4.4514 + +# SampleName = Oxamniquine +# InChI = InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3 +# InChIKey = XCGYUJZMCCFSRP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2775319999892 +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001010000001000000110011000110100000001100100110111011000101100010110110101011110101111100101111111101011111111111000000000000000000000000000 +117.0574 1.670001 +130.0655 1.694011 +132.0809 2.36628 +144.081 5.207416 +145.0888 30.905696 +146.096 10.835001 +147.0935 1.567294 +148.0759 2.095505 +159.0919 9.152995 +160.0995 11.548619 +161.0714 2.853141 +162.0914 1.666 +163.0504 5.062025 +173.0836 5.823663 +174.0913 42.367614 +175.0944 5.392824 +176.0945 15.255436 +177.0979 1.473923 +185.0709 1.064426 +187.0867 25.052688 +188.0897 2.505002 +190.0862 2.545018 +191.0816 12.430305 +192.0846 1.239162 +193.0607 3.015873 +203.0815 1.760704 +204.0893 9.767907 +205.0927 1.05909 +221.0921 100 +222.0952 9.118314 + +# SampleName = META-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = XHQZJYCNDZAGLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.0387 5.534716 +79.0545 2.385418 +81.0701 1.54481 +88.0759 3.178284 +91.0543 2.063156 +92.0258 1.319738 +94.0416 73.688787 +95.0481 10.232233 +105.0449 21.062952 +106.0481 1.398172 +107.0493 4.827104 +109.065 100 +110.0683 7.839995 +125.0598 5.635316 +132.1019 3.58239 +135.0442 24.336721 +136.0476 2.085323 +150.1125 2.058041 + +# SampleName = META-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = XHQZJYCNDZAGLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.0389 17.554338 +78.0434 1.578852 +79.0544 4.006856 +88.0758 1.472383 +91.0544 2.178711 +92.0257 19.231868 +93.0304 1.68532 +94.0413 100 +95.0485 29.021787 +96.0522 2.080033 +105.0447 57.485263 +106.0478 4.458698 +107.0491 4.785894 +108.0568 3.391415 +109.0647 23.389338 +110.0681 2.046275 +125.0596 7.120413 +135.0549 9.436755 + +# SampleName = Neriifolin +# InChI = InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1 +# InChIKey = VPUNMTHWNSJUOG-BAOINKAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744320000311 +# MSLevel = MS2 +# NumPeaks = 134 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010001000001000100000010000011101001011010011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +83.0485 6.655386 +85.0275 100 +86.0308 5.72476 +87.0433 21.206994 +93.0698 7.332205 +95.0853 7.1348 +99.0441 71.714608 +100.0479 4.695431 +101.0599 13.240271 +103.0393 2.749577 +105.07 11.43542 +107.0858 24.506486 +109.1014 16.906373 +111.0443 42.681895 +112.0477 2.890581 +113.0599 8.009024 +115.0758 6.387479 +117.0704 6.993796 +119.0857 18.767625 +121.1015 37.803158 +122.1048 3.313593 +123.1173 4.822335 +125.0599 13.57868 +129.0549 19.402143 +131.0857 21.404399 +132.0896 2.721376 +133.1014 42.540891 +134.105 4.794134 +135.117 56.41568 +136.1207 6.161873 +137.0599 4.230118 +139.0756 4.413424 +143.0707 31.993796 +144.0748 2.664975 +145.1013 44.176537 +146.105 5.245347 +147.1171 41.342358 +148.1203 4.723632 +149.0599 5.752961 +149.1326 17.49859 +150.136 2.749577 +151.1119 18.048505 +153.0549 13.57868 +155.0856 5.555556 +157.1012 19.64185 +159.117 51.959955 +160.1207 6.528483 +161.0811 14.537507 +161.1326 53.003384 +162.136 6.486182 +163.112 14.734913 +165.0913 5.019741 +169.1014 8.981951 +171.1168 18.683023 +172.121 2.904681 +173.1324 19.599549 +174.1362 2.918782 +175.0752 6.951495 +175.1482 11.209814 +177.0909 17.667795 +179.1065 4.63903 +181.1014 3.20079 +183.1168 14.326001 +184.1205 2.566272 +185.1324 37.774958 +186.1359 6.754089 +187.1479 25.0141 +188.1513 3.905809 +189.0908 12.323745 +189.1637 6.852792 +191.1067 8.996052 +195.1164 4.949239 +197.1323 16.511562 +198.1364 3.059786 +199.1479 17.117879 +200.1518 3.482798 +201.1633 14.255499 +202.1674 2.622673 +203.1067 8.121827 +205.1222 17.738297 +206.1253 2.467569 +207.1378 4.498026 +209.1326 6.105471 +211.1477 17.14608 +212.1516 2.693175 +213.1634 13.804287 +214.1689 3.454597 +215.1066 5.062042 +215.179 11.463621 +216.1836 2.580372 +217.1221 11.731528 +219.1373 3.778906 +221.132 3.073886 +223.1481 8.135928 +225.1638 8.093627 +227.1789 7.797518 +229.1219 14.495206 +230.1258 3.102087 +231.1378 30.72476 +232.1413 4.328821 +233.1526 2.397067 +237.1634 8.728144 +239.1433 7.994924 +241.1587 2.552171 +243.1378 13.91709 +244.1417 2.594473 +245.1533 8.93965 +251.1791 6.006768 +253.1946 4.977439 +255.2107 4.963339 +257.1533 16.849972 +258.1569 3.087986 +259.1684 2.552171 +265.1592 3.609701 +269.1539 3.045685 +271.1688 5.936266 +277.1948 3.807107 +279.2105 15.510434 +280.2147 4.65313 +283.1688 9.334461 +293.2262 31.923294 +294.2294 7.106599 +295.24 2.566272 +297.1845 3.595601 +303.2108 5.69656 +311.2367 6.627186 +321.2211 28.764805 +322.2239 6.725888 +339.2316 66.455161 +340.2348 15.623237 +341.2387 2.439368 +357.2425 33.544839 +358.2459 7.85392 +517.3161 1.945854 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.276260000026 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +287.0548 100 +288.0581 14.338586 +289.0601 1.917793 + +# SampleName = DIHYDROJASMONE +# InChI = InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3 +# InChIKey = YCIXWYOBMVNGTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2711959999765 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000001001000000001000101110100000000111001000000000010001011010110000100011000000000000000000000000000 +79.053 20.745217 +81.0694 28.197382 +91.0542 57.804632 +93.0699 37.562941 +95.0492 78.549849 +96.0537 11.883182 +97.0648 51.057402 +105.0447 100 +107.0854 11.480363 +109.0651 73.917422 +110.0727 67.472306 +111.0798 25.377644 +123.0804 17.623364 +125.0964 26.485398 + +# SampleName = META-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = XHQZJYCNDZAGLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +65.0382 2.747604 +66.0464 4.440895 +77.0388 41.549521 +78.0456 6.166134 +79.0541 2.348243 +92.026 100 +93.0314 8.977636 +94.0416 86.565495 +95.049 40.047923 +96.0525 2.715655 +105.045 79.744409 +106.048 6.373802 +108.0571 2.220447 +111.0447 1.72524 + +# SampleName = Brefeldin-A +# InChI = InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 +# InChIKey = KQNZDYYTLMIZCT-XPABHHOTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752479999849 +# MSLevel = MS2 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000000100000000000001100001001010011001000100110100001001111011000010110010011001010110101100011000000000000000000000000000 +95.0853 1.983286 +99.081 1.323524 +105.0715 1.515454 +107.0866 1.44348 +109.1017 1.439482 +113.0969 2.874965 +117.0703 1.763365 +119.0863 2.035267 +121.1019 2.926946 +123.118 2.858971 +129.07 1.103603 +131.0863 3.950578 +133.102 4.274461 +135.1166 1.715382 +137.0615 1.107601 +139.0401 1.075613 +141.0557 1.135591 +143.0859 1.55544 +145.102 2.523092 +147.1171 1.819345 +149.06 5.294094 +151.0758 11.435883 +152.079 1.103603 +157.1015 2.719021 +159.1172 9.004758 +160.1225 1.627414 +161.0605 3.482746 +161.1331 2.587069 +163.1487 26.310528 +164.1523 2.371146 +165.0915 2.707025 +167.0707 3.330801 +171.1168 2.203207 +173.1328 3.426766 +175.0759 4.882242 +177.0911 1.835339 +179.0885 1.451477 +181.0862 1.295534 +183.1171 2.419129 +185.0809 1.871326 +185.1327 9.404614 +189.0912 4.766284 +193.0871 1.071614 +199.1482 32.520293 +200.1515 5.002199 +201.1629 2.163221 +203.1066 2.675037 +209.1327 2.842977 +217.1586 13.914991 +218.1625 1.72338 +219.1383 1.963293 +227.1432 15.782318 +228.1462 2.659043 +235.169 2.315167 +245.1538 100 +246.157 16.809948 +247.1597 1.47147 +263.1645 36.003039 +264.1681 5.593986 +281.1749 27.989924 +282.1783 4.466392 + +# SampleName = Senecionine +# InChI = InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 +# InChIKey = HKODIGSRFALUTA-XKLVTHTNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788999999602 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001000100000010110001100011101110001001101100110101111001111001000111111010011111011111111110011000000000000000000000000000 +120.081 6.355209 +122.0965 1.253009 +138.0915 8.359245 +153.0911 1.709668 +308.1855 8.13652 +309.1889 1.288587 +336.1807 100 +337.1839 15.561978 +338.1862 2.009884 + +# SampleName = Ginsenoside-Rb1 +# InChI = InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 +# InChIKey = GZYPWOGIYAIIPV-JBDTYSNRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752040000523 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +289.0911 4.067116 +325.1125 100 +326.1158 11.40324 +327.117 2.863998 +369.314 1.266081 +407.3664 26.272888 +408.3701 7.686679 +409.3755 1.507726 +425.3772 29.980941 +426.3804 8.889796 +427.3846 1.546865 +443.3878 5.077939 +444.3913 1.691512 +487.1652 5.542509 +488.1686 1.080594 +569.42 2.118644 +587.431 4.084133 +588.4345 1.356273 +605.4411 4.890749 +606.4447 1.618338 +749.4831 2.10503 + +# SampleName = Hycanthone +# InChI = InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 +# InChIKey = MFZWMTSUNYWVBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2750080000219 +# MSLevel = MS2 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000000000101100110100100000110110011001101101010100010011101010101011100111101111111111111111111000000000000000000000000000 +100.1126 100 +101.1157 6.82646 +137.006 6.140289 +184.0341 1.362942 +193.0885 2.218306 +212.0526 1.449888 +224.0525 2.227705 +225.0603 2.956174 +226.0447 3.29221 +236.0528 9.148161 +237.0573 1.630831 +238.0682 1.738926 +239.0397 2.502644 +242.0633 4.396663 +248.0529 1.680179 +249.0604 4.109975 +252.0478 17.048525 +253.0543 8.24345 +254.0634 35.828927 +255.0663 5.338973 +256.0602 1.581483 +264.0478 1.139702 +266.0636 27.945012 +267.0666 4.279168 +268.0605 1.224298 + +# SampleName = Forskolin +# InChI = InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 +# InChIKey = OHCQJHSOBUTRHG-KGGHGJDLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725720000335 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000010001000000001000001010100000000000011100000011010011001000100110100001001101011000110111010111011010110101100111000000000000000000000000000 +153.0923 1.470588 +275.1652 1.346094 +291.1605 1.404451 +331.1913 3.470277 +349.2019 16.717242 +350.2053 3.999378 +367.2122 2.342048 +409.2233 100 +410.2265 25.890912 +411.2289 4.069406 + +# SampleName = Forskolin +# InChI = InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 +# InChIKey = OHCQJHSOBUTRHG-KGGHGJDLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725720000335 +# MSLevel = MS2 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000010001000000001000001010100000000000011100000011010011001000100110100001001101011000110111010111011010110101100111000000000000000000000000000 +123.0451 14.101996 +124.0516 5.365854 +125.0605 12.505543 +135.0816 6.031042 +139.076 18.403548 +151.1119 4.745011 +153.0919 100 +154.0954 9.135255 +161.1337 6.119734 +167.1075 6.563193 +179.1076 16.363636 +180.0787 19.157428 +181.0853 6.385809 +191.1437 7.184035 +192.0785 4.656319 +195.1028 5.853659 +205.1236 64.745011 +206.1261 12.416851 +207.1387 7.450111 +213.1124 5.011086 +215.144 5.011086 +217.1236 6.740576 +219.1396 5.099778 +232.1108 20.886918 +235.1342 8.913525 +245.1548 5.764967 +257.1547 15.476718 +261.1497 8.691796 +271.1707 11.929047 +273.1506 8.292683 +275.1655 29.756098 +276.1677 5.720621 +281.1383 4.878049 +291.1598 6.962306 +293.1758 23.813747 +295.1708 4.745011 +313.1811 32.32816 +314.1848 9.179601 +331.1914 25.543237 +332.1958 7.89357 +349.2021 32.638581 +350.2052 8.558758 +367.2127 45.764967 +368.2161 9.578714 + +# SampleName = 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one +# InChI = InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 +# InChIKey = KTVRYSLCSNORPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000000000010000000001001000010001000000110000001001011100000000110010011010011010100101101111000000000000000000000000000 +91.0542 2.114718 +92.0257 2.376406 +105.045 2.521395 +107.0491 4.271872 +114.0466 1.128085 +115.0541 3.409011 +116.0615 1.527689 +117.0697 2.588585 +119.049 12.61051 +120.0532 1.191739 +121.0646 1.425136 +127.0544 1.350873 +128.062 5.895042 +129.069 1.817667 +131.0492 5.304477 +132.0568 4.522951 +133.0643 1.499399 +135.0441 65.061178 +136.0474 5.056935 +142.0414 11.036848 +143.0468 1.347337 +144.0568 4.908409 +145.0646 5.530801 +146.0719 2.450668 +147.0804 21.186081 +148.0837 1.835349 +155.0602 3.069524 +156.0571 7.578329 +157.0647 13.239975 +158.0706 2.001556 +159.0439 2.231417 +160.0518 7.794045 +161.0589 3.147323 +163.039 100 +164.0422 8.975175 +168.057 1.654997 +169.028 1.99802 +170.0361 19.845817 +171.0804 6.220383 +173.0595 3.865196 +174.0671 5.58031 +175.0751 15.054106 +176.0786 1.319047 +183.0439 2.503713 +184.0518 10.806988 +185.0595 55.672254 +186.0631 6.103685 +187.0388 1.237711 +198.0307 7.903671 +199.0754 1.124549 +201.0544 3.58229 +202.0614 2.995261 +203.07 15.828559 +204.0734 1.686824 +212.0466 3.136714 +213.0542 15.959403 +214.0581 2.089964 +227.0703 1.467572 + +# SampleName = Paclitaxel +# InChI = InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 +# InChIKey = RCINICONZNJXQF-VAZQATRQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2713120000572 +# MSLevel = MS2 +# NumPeaks = 69 +# MolecularFingerPrint = 000000010010000000000000010000000000000000000000010000001000000001000001010101000000000010010010101010011001110100011010001011101011000111111011110011011111111111111000000000000000000000000000 +105.0338 6.65551 +122.0604 8.627151 +133.065 2.196844 +149.06 1.692139 +151.0756 1.484739 +159.0807 1.607577 +161.0962 2.498598 +167.0704 1.374362 +177.0546 3.253429 +195.0652 1.943156 +221.1323 1.301372 +223.1116 1.15183 +225.127 1.013859 +235.148 1.789164 +237.1272 2.272505 +239.1428 2.471004 +240.1018 26.281121 +241.1051 3.712737 +249.1272 1.440232 +251.1428 1.22037 +253.1585 2.189723 +255.1379 1.038783 +263.1429 5.655893 +264.1465 1.068157 +265.1223 1.118895 +267.1378 2.827056 +268.0967 23.062407 +269.1001 3.683363 +279.1377 1.682348 +281.1535 9.375751 +282.1569 1.83278 +285.1481 1.379703 +286.1075 100 +287.1107 15.556822 +288.1131 1.776702 +291.1379 6.38224 +292.1412 1.22215 +297.1484 1.63072 +299.164 4.941118 +309.1485 22.13133 +310.152 4.283311 +327.1592 27.28964 +328.1625 5.087099 +329.1383 1.042344 +345.1698 5.484098 +346.173 1.191886 +351.1593 1.271107 +369.1699 6.611004 +370.1729 1.540817 +387.1804 12.385284 +388.1837 2.668613 +390.1338 1.615588 +405.1911 1.489189 +429.1913 1.035222 +431.1856 2.343715 +447.2017 2.018817 +449.1961 5.519703 +450.1995 1.477618 +491.2066 5.084429 +492.2101 1.576422 +509.2173 47.682544 +510.2207 13.313691 +511.2234 2.504829 +551.2277 4.563702 +552.2311 1.526575 +569.2382 6.031528 +570.2414 1.840791 +655.2537 2.728252 +656.2571 1.100202 + +# SampleName = Seneciphylline +# InChI = InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 +# InChIKey = FCEVNJIUIMLVML-IIDMSEBBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788359999549 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000001000001000100000010110001100011101110001001101100010101111001111001000111110010011111011111111110011000000000000000000000000000 +334.1654 100 +335.1685 16.919446 +336.1712 2.197755 + +# SampleName = 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one +# InChI = InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 +# InChIKey = KTVRYSLCSNORPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000000000010000000001001000010001000000110000001001011100000000110010011010011010100101101111000000000000000000000000000 +147.0805 1.382873 +163.0391 100 +164.0425 7.070785 +175.0752 3.780769 +185.0596 1.057137 +187.0749 1.204964 +203.0702 57.571851 +204.0735 5.633767 +213.0545 10.042801 +214.058 1.223872 +227.0701 2.638545 +231.065 5.635485 +255.065 11.31996 +256.0682 1.559922 +271.06 4.254332 +273.0757 29.795792 +274.0788 4.008526 + +# SampleName = Seneciphylline +# InChI = InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 +# InChIKey = FCEVNJIUIMLVML-IIDMSEBBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788359999549 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000001000001000100000010110001100011101110001001101100010101111001111001000111110010011111011111111110011000000000000000000000000000 +334.1653 100 +335.1683 15.169924 +336.1707 1.79081 + +# SampleName = Seneciphylline +# InChI = InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 +# InChIKey = FCEVNJIUIMLVML-IIDMSEBBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788359999549 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000001000001000100000010110001100011101110001001101100010101111001111001000111110010011111011111111110011000000000000000000000000000 +120.081 7.402501 +122.0964 1.758357 +138.0915 9.383769 +151.0754 2.05606 +306.17 10.231906 +307.1733 1.610727 +334.1652 100 +335.1683 15.962086 +336.1706 1.980779 + +# SampleName = Ginsenoside-Rb1 +# InChI = InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 +# InChIKey = GZYPWOGIYAIIPV-JBDTYSNRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752040000523 +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +271.2424 1.341337 +285.2579 1.444835 +289.0919 7.580211 +290.0947 1.072242 +307.1024 1.076382 +325.1129 100 +326.1162 12.167253 +327.1177 3.54378 +351.3042 2.413579 +352.3072 1.010143 +369.3151 3.701097 +407.3673 56.617677 +408.3705 15.574415 +409.3764 2.844132 +425.3778 57.772718 +426.3813 17.843097 +427.385 3.460981 +443.3884 10.544401 +444.3921 3.167046 +487.1659 1.250259 +515.3883 1.039122 +533.3998 1.569033 +551.4099 2.314221 +569.4202 3.601739 +570.4237 1.386876 +587.4309 5.667564 +588.4337 2.512937 +605.442 5.199752 +606.4447 1.672532 +749.4847 1.920927 + +# SampleName = Seneciphylline +# InChI = InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 +# InChIKey = FCEVNJIUIMLVML-IIDMSEBBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788359999549 +# MSLevel = MS2 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000001000001000100000010110001100011101110001001101100010101111001111001000111110010011111011111111110011000000000000000000000000000 +82.0648 1.163503 +91.0541 3.513472 +93.0697 5.029088 +94.0651 20.617728 +95.0855 2.028475 +96.0807 6.380129 +103.0543 3.6015 +105.0699 5.668249 +106.0654 1.886865 +107.0736 3.789039 +108.0809 11.581445 +109.0649 11.07624 +110.0966 5.69504 +112.0757 1.217085 +118.0653 6.514085 +119.0727 1.634262 +120.081 75.248775 +121.0857 6.456675 +122.0966 14.268218 +123.0807 14.448102 +124.0836 1.044856 +131.0856 1.018065 +133.065 4.554501 +134.0966 1.634262 +135.0805 1.488824 +136.076 2.839865 +138.0916 100 +139.0952 6.747551 +140.1068 1.863901 +148.1122 1.653399 +151.0755 20.797612 +152.0789 1.626607 +156.102 3.907685 +158.0968 1.044856 +161.06 1.174985 +172.1121 1.171157 +179.0703 1.83711 +197.0809 1.01041 +246.1485 2.992958 +274.1438 1.92131 +288.1593 2.713564 +290.1747 1.339559 +306.1699 49.674679 +307.1732 7.643141 +308.1756 1.018065 +334.165 79.255971 +335.1682 13.3688 +336.1705 1.83711 + +# SampleName = N,N-Diethyl-2,4-dimethoxybenzamide +# InChI = InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3 +# InChIKey = FUTVQQSUNQOZSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794679999504 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110010011000100100000000010111011000010001100000000001001011010111011111111111111000000000000000000000000000 +122.0365 1.326936 +165.0549 100 +166.0581 6.32015 + +# SampleName = 3-Thiophenecarboxylic acid +# InChI = InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) +# InChIKey = YNVOMSDITJMNET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763679999923 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010000100000001000000000000000000000000001001000000000010100001000001000100101001011000000000000000000000000000 +82.9954 41.212957 +85.011 100 +91.0547 19.986216 +103.0543 8.270159 +106.0655 8.54583 +110.9904 99.104066 +115.0547 11.440386 + +# SampleName = Cochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +# InChIKey = MERDNJKHMKQNFC-PGCPQKQNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743680000258 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000011100000011010001001000101110101001001111011000110111010111011010110101100111000000000000000000000000000 +143.1071 4.924692 +233.1172 3.338565 +367.191 1.335289 +385.2015 1.280918 +387.217 1.550489 +399.2168 2.502667 +429.2276 1.360418 +437.2691 9.515161 +438.2725 2.620547 +455.28 100 +456.2832 26.493091 +457.286 4.481727 +473.2903 2.129609 +497.2902 6.208122 +498.2936 1.759977 +515.3008 10.482646 +516.3042 3.12999 + +# SampleName = N,N-Diethyl-3,4-dimethoxybenzamide +# InChI = InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3 +# InChIKey = ZQTJMIZZICSOBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794679999788 +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011000000100000000010111011000010001100000000001001011010111011111111111111000000000000000000000000000 +77.0368 4.893813 +79.0527 4.047399 +92.0255 12.634657 +93.0309 2.477685 +94.0413 40.674054 +95.0482 9.833795 +100.0752 2.246845 +105.045 55.078486 +106.0475 3.016313 +107.0129 32.45614 +108.0565 3.939674 +109.065 28.870422 +110.0684 2.216066 +120.021 5.9249 +121.0287 68.23638 +122.0364 100 +123.0403 8.06402 +124.0524 4.001231 +135.0445 10.710988 +137.0599 29.362881 +138.0636 2.539243 +148.0393 4.078178 +149.0236 10.541705 +155.0705 13.419514 +164.071 2.862419 +165.055 61.003386 +166.0587 5.493998 + +# SampleName = Forskolin +# InChI = InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 +# InChIKey = OHCQJHSOBUTRHG-KGGHGJDLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725720000335 +# MSLevel = MS2 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000010001000000001000001010100000000000011100000011010011001000100110100001001101011000110111010111011010110101100111000000000000000000000000000 +123.0458 3.215369 +125.0611 3.458038 +139.0762 6.814965 +153.092 46.632963 +154.0952 4.570273 +179.1066 2.649141 +180.0793 6.167846 +181.0865 4.428716 +191.1432 2.042467 +195.1023 4.064712 +205.1234 11.749242 +207.139 2.366026 +213.113 2.608696 +232.1106 4.145602 +235.1339 4.469161 +253.1448 2.244692 +261.1499 7.219414 +263.1646 5.358948 +271.171 7.381193 +273.15 3.619818 +275.1654 25.419616 +276.1689 5.358948 +277.1812 4.87361 +280.1322 2.912032 +289.1806 2.325581 +291.1604 11.162791 +292.1631 2.446916 +293.1762 19.514661 +294.1798 3.033367 +313.1817 17.472194 +314.185 2.73003 +331.192 39.211325 +332.1954 10.980789 +349.2025 100 +350.2059 19.211325 +351.2085 2.527806 +367.2128 34.13549 +368.216 7.745197 +409.2237 55.915066 +410.2267 14.519717 +411.2309 2.669363 + +# SampleName = N,N-Diethyl-2,4-dimethoxybenzamide +# InChI = InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3 +# InChIKey = FUTVQQSUNQOZSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794679999504 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110010011000100100000000010111011000010001100000000001001011010111011111111111111000000000000000000000000000 +105.045 1.500524 +107.0129 1.508052 +109.0651 2.276505 +122.0367 20.95903 +123.0399 1.317349 +125.06 1.015614 +135.0445 7.806237 +137.0598 1.147976 +150.0314 8.908419 +151.0373 1.059525 +165.0549 100 +166.0582 7.062875 +168.0418 3.396252 + +# SampleName = 2-Thiophenecarboxylic acid +# InChI = InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) +# InChIKey = QERYCTSHXKAMIS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763679999923 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010000100000001000000000000000000000000001001000000000010100001000001000100101001011000000000000000000000000000 +82.9953 26.436782 +84.0023 4.042806 +85.0109 52.239398 +91.0545 11.018629 +103.0545 9.076496 +106.065 5.112961 +110.9902 100 +111.9931 7.173999 +115.0542 11.850971 +117.0701 5.231867 + +# SampleName = 3-Thiophenecarboxylic acid +# InChI = InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) +# InChIKey = YNVOMSDITJMNET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763679999923 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010000100000001000000000000000000000000001001000000000010100001000001000100101001011000000000000000000000000000 +85.0108 100 +86.0138 4.770585 +87.0066 4.494029 +104.0622 2.30044 +106.0652 2.463859 +110.9902 29.459459 +111.993 1.558768 +112.9862 1.238215 +117.07 3.09868 +119.0732 2.067882 +129.0005 7.203017 +134.0968 1.219359 + +# SampleName = N,N-Diethyl-2-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3 +# InChIKey = ZFIIUAIWXACNKN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110010011000100100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +77.037 7.131813 +92.0256 53.604561 +93.029 4.493622 +95.049 18.448009 +96.0526 1.710475 +105.0449 71.211828 +106.0481 4.367994 +107.0491 4.252029 +119.0368 1.546193 +120.0207 17.385002 +121.0284 11.296869 +135.0442 100 +136.0476 7.276768 +138.0313 6.233089 + +# SampleName = N,N-Diethyl-2-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3 +# InChIKey = ZFIIUAIWXACNKN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110010011000100100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +105.0449 1.824615 +135.0445 100 +136.0477 6.205734 + +# SampleName = Forskolin +# InChI = InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 +# InChIKey = OHCQJHSOBUTRHG-KGGHGJDLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725720000335 +# MSLevel = MS2 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000010001000000001000001010100000000000011100000011010011001000100110100001001101011000110111010111011010110101100111000000000000000000000000000 +95.0505 6.864456 +97.0662 7.038976 +121.0651 6.108202 +122.0373 9.36591 +123.0448 27.341478 +124.052 8.14427 +125.0968 17.044793 +135.0811 15.881326 +137.0969 10.645724 +139.0763 34.671321 +151.0763 9.598604 +153.0921 100 +154.0947 7.155323 +161.1336 19.197208 +163.1122 10.296684 +167.108 8.726003 +173.0965 6.457243 +179.1081 18.266434 +180.079 10.238511 +191.1444 6.980803 +192.0785 6.806283 +205.1234 68.586387 +206.1268 13.438045 +207.1388 7.44619 +209.1185 6.108202 +215.144 13.554392 +217.1226 9.01687 +219.1379 8.14427 +232.1105 16.46306 +257.1549 21.815009 +271.1706 6.515416 +275.1647 7.504363 +295.1697 5.875509 +313.1811 14.136126 +331.1912 6.282723 +367.2129 17.044793 + +# SampleName = Hycanthone +# InChI = InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 +# InChIKey = MFZWMTSUNYWVBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2750080000219 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000000000101100110100100000110110011001101101010100010011101010101011100111101111111111111111111000000000000000000000000000 +100.1124 100 +101.1156 5.839129 +254.0633 10.674351 +255.0664 1.531051 +284.074 23.969674 +285.077 3.589246 +357.1635 65.034037 +358.1666 12.069008 +359.162 2.768425 + +# SampleName = N,N-Diethyl-4-hydroxybenzamide +# InChI = InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3 +# InChIKey = WLRVSRJKZYZCJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772799999825 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010111011000010001100000000001100011000111011111111111111000000000000000000000000000 +92.0272 100 +93.0338 17.611259 +108.0225 3.556485 +118.0298 16.698364 +119.0502 2.453404 +120.0216 12.495245 +121.0288 7.436288 +146.0247 11.411183 +147.0322 3.575504 +148.0403 10.155953 +160.0402 7.626474 +161.0478 2.681628 +162.0552 2.339293 +176.072 3.76569 + +# SampleName = N,N-Diethyl-4-hydroxybenzamide +# InChI = InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3 +# InChIKey = WLRVSRJKZYZCJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772799999825 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010111011000010001100000000001100011000111011111111111111000000000000000000000000000 +92.0272 1.164705 +93.0345 1.155558 +120.0218 17.507165 +121.026 1.558022 +148.0407 3.841698 +162.0563 4.329532 +163.0638 3.518507 +164.0719 10.393926 +176.0718 2.628209 +192.1033 100 +193.1066 14.668577 +194.1089 1.125069 + +# SampleName = Quinine +# InChI = InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1 +# InChIKey = LOUPRKONTZGTKE-VOMFEXJBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740079999676 +# MSLevel = MS2 +# NumPeaks = 110 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001101010011110001000001110000101110011111000000011100111101101011011111111111000000000000000000000000000 +79.0533 2.410244 +81.0688 4.883254 +82.065 1.901833 +91.0542 1.788853 +94.0647 1.443635 +95.0741 1.795129 +105.0699 2.504394 +106.0653 2.460457 +107.0733 1.443635 +108.0809 6.452423 +110.0965 2.573437 +115.0541 2.37886 +117.0574 5.799649 +120.0808 3.251318 +122.0966 2.811951 +124.1123 2.692694 +129.0572 1.977153 +131.0726 2.975144 +134.0965 7.864675 +136.112 5.805925 +141.0573 1.857896 +142.065 3.696962 +143.0727 12.170475 +144.0793 3.376852 +145.0522 10.714286 +146.0582 2.234497 +154.065 10.689179 +155.0725 11.906854 +156.0784 2.799397 +157.0522 4.876977 +158.06 20.63771 +159.0671 10.463219 +160.0755 59.371077 +161.0789 5.937735 +162.0906 1.826513 +166.0649 3.960582 +167.0725 11.360783 +168.0774 2.466734 +169.052 14.291991 +169.0863 1.525232 +170.0594 9.571931 +171.0668 6.402209 +172.0754 100 +173.0816 22.213156 +174.0901 9.396184 +180.0802 3.502385 +181.0877 3.527492 +182.0597 9.34597 +183.0672 15.001255 +184.0751 29.136329 +185.0802 4.600803 +186.0908 35.444389 +187.0949 4.600803 +188.0702 6.62817 +189.0779 7.563394 +190.0817 1.311825 +192.0799 2.13407 +193.0877 3.000251 +194.095 1.807683 +195.0676 3.314085 +196.0748 7.249561 +197.0822 7.732865 +198.0905 17.166709 +199.0878 5.347728 +200.07 7.280944 +202.0854 7.795631 +204.0802 2.37886 +205.0867 1.657042 +206.095 2.43535 +207.0941 1.311825 +208.0753 2.37886 +209.0821 2.698971 +210.0907 11.800151 +211.0868 7.255837 +212.1058 4.111223 +213.1023 1.958323 +214.0858 6.822747 +215.0895 1.205122 +218.0954 1.9646 +219.0939 1.355762 +220.0758 2.742907 +221.1083 2.121516 +222.0908 3.125785 +223.0972 2.830781 +224.1061 6.91062 +225.1026 4.32463 +226.1222 4.443887 +227.1185 2.485564 +232.1106 1.173738 +234.0908 3.012804 +235.0878 2.422797 +236.1056 3.464725 +237.1021 6.709767 +238.1211 2.680141 +239.118 1.952046 +248.1062 3.207381 +249.1039 2.560884 +250.1211 3.489832 +251.1175 13.262616 +252.1233 4.21165 +253.1328 5.567411 +262.1217 1.682149 +263.1184 2.316093 +264.1373 3.408235 +265.1334 3.791112 +266.151 1.242782 +277.1331 1.876726 +279.1492 1.719809 +307.1799 3.439618 +325.191 1.594276 + +# SampleName = N,N-Diethyl-4-hydroxybenzamide +# InChI = InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3 +# InChIKey = WLRVSRJKZYZCJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747199999981 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010111011000010001100000000001100011000111011111111111111000000000000000000000000000 +100.0753 1.872336 +121.0284 100 +122.0316 6.939962 +194.1171 21.941646 +195.1204 2.522727 + +# SampleName = Solanine +# InChI = InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 +# InChIKey = ZGVSETXHNHBTRK-NPQOSWHTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2766360000287 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001000100000110100011100001011110001001101100110101111001111011000011111010111111011011111110111000000000000000000000000000 +868.5069 100 +869.51 47.490882 +870.5128 12.294927 +871.5153 2.006889 + +# SampleName = N,N-Diethyl-4-hydroxybenzamide +# InChI = InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3 +# InChIKey = WLRVSRJKZYZCJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772799999825 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010111011000010001100000000001100011000111011111111111111000000000000000000000000000 +192.1031 100 +193.1063 13.007611 + +# SampleName = N,N-Diethyl-4-hydroxybenzamide +# InChI = InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3 +# InChIKey = WLRVSRJKZYZCJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772799999825 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010111011000010001100000000001100011000111011111111111111000000000000000000000000000 +92.027 35.915089 +93.0344 14.802065 +108.0217 4.853701 +118.0291 1.72117 +119.05 1.835915 +120.0214 100 +121.0263 6.987952 +136.0396 1.342513 +148.0401 53.620195 +149.0435 4.44062 +162.0558 20.057372 +163.0619 5.048766 +164.0715 19.919679 +165.0747 2.432587 +176.0714 18.680436 +177.0752 1.916236 +192.1028 41.491681 +193.106 5.886403 + +# SampleName = 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one +# InChI = InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 +# InChIKey = KTVRYSLCSNORPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000000000010000000001001000010001000000110000001001011100000000110010011010011010100101101111000000000000000000000000000 +91.0541 6.581741 +92.0257 10.552803 +95.0492 2.807266 +102.0462 2.256822 +103.0541 4.953999 +104.0614 2.201777 +105.0451 10.293308 +107.0494 11.976095 +113.039 4.151923 +114.0466 14.390186 +115.0544 20.657388 +116.062 7.430998 +117.0696 5.834709 +119.0495 40.890147 +120.0211 5.126995 +121.0651 3.381301 +125.0599 2.421955 +126.047 3.69584 +127.0546 8.681293 +128.0623 30.180074 +129.0675 4.041834 +130.0414 4.199104 +131.0496 28.45797 +132.057 16.363922 +133.0643 3.837383 +135.0445 100 +136.0479 8.319572 +139.0545 2.036644 +140.0622 2.618542 +141.0338 14.256507 +142.0416 66.399308 +143.0456 6.699693 +144.0571 8.72061 +145.0648 16.647008 +146.072 5.20563 +147.0807 13.973421 +148.0522 5.119132 +155.0607 13.706063 +156.0574 32.169537 +157.0649 43.03688 +158.0698 5.457262 +159.0442 6.440198 +160.0522 12.526539 +161.0586 2.634269 +163.0393 55.107337 +164.0427 4.309192 +168.0573 2.744358 +169.0288 7.784855 +170.0364 50.342062 +171.0409 6.3537 +173.06 5.614532 +174.0674 5.52017 +175.0754 5.323583 +176.0474 2.146733 +183.0441 16.780687 +184.0516 14.924904 +185.0598 50.703782 +186.0636 5.944798 +187.0385 2.201777 +197.0236 1.706377 +198.0311 6.778328 +201.0548 7.745537 +202.0598 1.470473 +203.0701 2.107415 +212.0467 1.926555 +213.0545 5.449398 + +# SampleName = Artemisinin +# InChI = InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 +# InChIKey = BLUAFEHZUWYNDE-NNWCWBAJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798040000066 +# MSLevel = MS2 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000000001000001000000000000000010000000010011001001000100110101001100111001000010011010111011010110101100111000000000000000000000000000 +91.0541 12.780022 +93.0696 29.416085 +95.0855 30.811605 +97.0653 6.610356 +105.0702 59.144326 +106.074 8.226221 +107.0861 41.204554 +109.0654 27.047374 +111.0448 28.920308 +115.0553 6.99596 +116.0623 6.591994 +117.0704 22.071245 +118.076 4.535439 +119.0862 72.456849 +120.0902 6.132942 +121.0653 52.680867 +122.0698 6.096217 +123.0811 59.18105 +125.0603 10.429673 +128.0621 20.859346 +129.0704 22.842453 +130.0777 14.891664 +131.0861 90.506794 +132.0899 8.868895 +133.1018 100 +134.1053 9.346309 +135.0808 46.033786 +136.085 4.46199 +137.06 12.908557 +139.1117 7.069409 +141.0697 7.142857 +142.0775 9.695189 +143.0858 57.436651 +144.0929 22.052883 +145.1014 66.929857 +146.0729 15.754682 +147.0806 25.688579 +148.0874 9.566654 +149.0964 53.782593 +150.1 6.665443 +151.1119 24.917371 +153.0704 7.124495 +154.0778 3.92949 +155.0857 12.376056 +156.0936 4.46199 +157.1014 7.087771 +158.0728 17.774513 +159.1167 39.86412 +160.1205 6.298201 +161.0963 97.337495 +162.1006 12.816746 +163.1116 13.496144 +164.0825 4.443628 +165.0907 8.244583 +167.1066 6.243114 +168.0936 11.182519 +169.0989 4.278369 +171.0807 21.465296 +172.0879 16.378994 +173.096 27.818582 +174.0677 6.077855 +175.1114 3.856041 +177.0907 16.232097 +178.0952 2.88285 +179.1067 8.244583 +183.1167 4.480353 +185.0964 2.056555 +186.1043 7.69372 +187.1111 5.7657 +189.091 20.179949 +190.0963 3.598972 +191.1067 6.261476 +193.1014 2.001469 +195.1009 2.240176 +196.0873 3.92949 +201.1272 9.548292 +202.1302 2.001469 +203.1069 2.111642 +204.1128 1.909658 +205.1229 2.956298 +207.1021 5.784062 +219.1375 3.745869 +229.1218 2.331987 +247.1337 2.607418 + +# SampleName = UMBELLIFERONE +# InChI = InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H +# InChIKey = ORHBXUUXSCNDEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2719480000103 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000010000000011010001000000010000000001001100000000010100011110001010100101001111000000000000000000000000000 +161.0245 100 +162.0278 10.311488 + +# SampleName = Casticin +# InChI = InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 +# InChIKey = PJQLSMYMOKWUJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.273535999957 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +375.1081 100 +376.1113 15.97164 +377.1134 2.540923 + +# SampleName = Artemisinin +# InChI = InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 +# InChIKey = BLUAFEHZUWYNDE-NNWCWBAJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798040000066 +# MSLevel = MS2 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000000001000001000000000000000010000000010011001001000100110101001100111001000010011010111011010110101100111000000000000000000000000000 +121.1019 1.203619 +123.0814 1.536535 +125.0971 9.475302 +131.0861 1.035739 +133.1025 1.092647 +145.1021 1.334509 +149.0969 2.811291 +151.1122 1.769861 +157.0867 3.832802 +159.0657 4.214091 +159.1175 2.925108 +161.0964 1.24061 +163.1125 2.8369 +165.0909 1.562144 +167.1069 2.011723 +173.0965 6.242886 +177.1277 6.325404 +179.1068 2.640565 +181.1224 3.807193 +187.1124 2.606419 +189.0913 3.468586 +191.143 10.135443 +192.1462 1.095493 +195.1028 2.017414 +201.1276 13.808901 +202.1312 2.097086 +203.1428 2.034487 +205.1226 15.225928 +206.1259 2.230822 +207.1016 3.633622 +209.1537 5.602663 +219.1381 35.365923 +220.1414 4.185636 +221.153 1.445481 +223.133 14.429206 +224.1365 2.216595 +229.1225 12.004894 +230.1258 2.102777 +237.1488 23.887435 +238.1524 3.212497 +247.1331 68.099818 +248.1363 8.476554 +249.1398 1.183701 +265.1437 100 +266.1469 14.144662 +267.1501 1.855224 +283.1543 48.099249 +284.1578 6.772137 + +# SampleName = 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one +# InChI = InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 +# InChIKey = KTVRYSLCSNORPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000000000010000000001001000010001000000110000001001011100000000110010011010011010100101101111000000000000000000000000000 +116.0269 57.778942 +131.05 100 +132.0533 11.943426 +141.0353 15.243583 +142.0419 21.948664 +156.0583 17.705605 +169.0297 19.90571 +170.0369 23.363017 +183.0457 15.610267 +184.0522 16.657936 +185.0243 38.816134 +186.0291 8.328968 +197.0245 26.086957 +211.0404 31.849136 +212.0472 12.257727 +213.0199 70.508119 +214.0243 7.857517 +241.0153 9.324254 + +# SampleName = Colchicine +# InChI = InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 +# InChIKey = IAKHMKGGTNLKSZ-INIZCTEOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2735200000125 +# MSLevel = MS2 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000101000000000010111000001010001001011110001110000001100000100000111011011011010111111111111000000000000000000000000000 +181.0859 2.127379 +234.1124 4.278498 +266.0935 1.189644 +267.1013 2.738028 +268.1073 1.372971 +277.0858 1.615647 +278.093 3.65466 +279.0994 1.626199 +281.1171 5.341528 +282.1248 20.913731 +283.1285 3.947455 +284.1036 1.806887 +285.1119 9.678058 +286.1166 2.263225 +294.0887 2.640429 +295.0964 4.559423 +296.0973 1.223935 +297.1355 1.541789 +298.1198 7.913375 +299.1254 3.251078 +300.1285 1.276691 +301.1071 1.119743 +302.1148 2.459741 +308.1278 1.768639 +309.1121 9.800715 +310.1196 30.756651 +311.1207 6.201448 +312.1233 1.867556 +313.1435 10.937603 +314.1441 2.12606 +315.1207 1.350549 +316.1543 3.675763 +323.1273 1.214703 +324.1234 1.773915 +325.1305 2.814524 +326.1386 20.642038 +327.1431 4.451273 +328.1187 3.968558 +329.1263 2.252674 +330.1337 2.280371 +339.1464 2.749898 +340.1542 9.072684 +341.1386 28.343071 +342.1393 5.783358 +343.1416 4.725604 +350.1387 1.163266 +352.1185 1.227892 +354.1699 1.893934 +357.1571 1.689506 +358.1652 59.805331 +359.1683 10.357289 +360.1708 1.312301 +367.1415 3.890743 +368.1484 3.352633 +382.1652 13.09136 +383.1681 2.757811 +400.1759 100 +401.1792 20.965168 +402.1817 3.390881 + +# SampleName = Colchicine +# InChI = InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 +# InChIKey = IAKHMKGGTNLKSZ-INIZCTEOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2735200000125 +# MSLevel = MS2 +# NumPeaks = 164 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000101000000000010111000001010001001011110001110000001100000100000111011011011010111111111111000000000000000000000000000 +137.0598 8.513009 +138.0558 1.631824 +145.0648 1.880857 +150.0551 2.129891 +151.0753 3.748607 +152.0708 6.527295 +160.0755 1.821876 +161.0598 1.297595 +163.0753 1.500754 +165.0784 6.723901 +166.063 1.336916 +167.0701 1.60561 +173.0597 2.477227 +175.0632 2.326496 +176.0706 5.092077 +177.0547 1.907071 +178.0622 1.703912 +179.0701 3.610984 +181.0858 18.094239 +182.0895 1.887411 +188.0817 2.562422 +190.0856 2.890098 +191.0705 2.824563 +192.0663 1.730126 +193.073 2.903205 +194.0934 1.972606 +195.0805 1.933285 +202.086 1.690805 +203.0937 6.343797 +204.0658 2.870437 +205.0852 3.552002 +206.0803 3.008061 +207.1012 9.102825 +208.0874 1.585949 +209.0952 1.913625 +211.0754 2.188872 +212.0826 1.540075 +218.0797 1.402451 +219.0879 4.980667 +220.0944 3.538895 +221.0962 2.929419 +222.1095 1.60561 +223.0751 4.312209 +224.0824 3.997641 +225.0903 4.174585 +226.0981 4.227014 +227.0702 4.489154 +231.1011 1.887411 +234.1122 15.099286 +235.0753 9.273216 +235.1164 2.601743 +236.0814 4.246674 +237.0903 6.356904 +238.0973 5.393538 +239.1062 13.113572 +240.0779 4.548136 +241.0855 6.848417 +242.0932 9.699194 +243.0981 2.424798 +245.1046 1.697359 +246.1112 1.631824 +247.0755 2.673832 +248.0828 4.010748 +249.0905 7.333377 +250.0975 9.338751 +251.0704 13.670621 +252.0776 9.037289 +253.085 7.425126 +254.0924 6.841864 +255.1011 14.103152 +256.107 5.668786 +257.116 3.873124 +258.0884 4.96756 +259.0935 1.612163 +262.0627 1.710466 +263.0704 9.482928 +264.1015 5.019988 +265.0858 12.884199 +266.0931 15.931581 +267.1013 60.855888 +268.104 17.268497 +269.0806 9.063504 +270.0881 19.286978 +271.095 8.735828 +272.1019 3.034275 +273.1118 4.974114 +276.0782 2.247854 +277.0855 8.159119 +278.0928 22.150862 +279.0657 15.335212 +280.0987 12.871092 +281.1166 25.932237 +282.1244 100 +283.0966 49.072678 +284.1022 16.980143 +285.1118 52.369094 +286.1136 11.750442 +287.0914 15.210695 +288.0958 2.74592 +291.0999 1.330362 +292.0981 6.769775 +293.0813 10.374205 +294.0886 18.97241 +295.0964 79.572711 +296.0951 22.740678 +297.1106 10.79363 +298.1195 39.688053 +299.1218 13.054591 +300.1233 30.506586 +301.1298 14.935448 +302.1147 11.593158 +303.1188 2.365817 +306.1127 2.804902 +307.1195 3.571663 +308.128 12.687594 +309.1116 27.03978 +310.1188 98.119143 +311.0917 73.910479 +312.1226 15.564585 +313.1429 15.531817 +314.1038 13.375713 +315.1102 6.081657 +316.1538 9.659873 +317.1573 1.546628 +320.0921 1.821876 +321.0996 2.057802 +322.1435 1.599056 +323.1192 3.335736 +324.1231 25.421063 +325.1293 12.582738 +326.1152 44.616292 +327.1437 11.357232 +328.1181 47.080412 +329.1238 13.152893 +330.1322 5.393538 +334.1068 1.572842 +335.1136 1.540075 +336.1226 3.814142 +337.0949 1.218953 +338.1386 4.417065 +339.1462 13.65096 +340.1538 19.667082 +341.1385 27.944164 +342.1347 28.750246 +343.1405 19.162461 +344.1433 3.132577 +350.1383 1.874304 +351.1454 1.38279 +352.1182 7.962514 +353.122 2.011927 +354.1698 3.375057 +357.1568 2.385477 +358.165 47.539157 +359.1683 8.565437 +360.1712 1.395898 +366.1335 3.001507 +367.1411 7.621731 +368.1461 2.549315 +370.1284 1.074776 +382.1652 6.664919 +383.1686 1.572842 +384.145 2.693492 +400.1756 12.838325 +401.1786 3.09981 + +# SampleName = Colchicine +# InChI = InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 +# InChIKey = IAKHMKGGTNLKSZ-INIZCTEOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2735200000125 +# MSLevel = MS2 +# NumPeaks = 163 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000101000000000010111000001010001001011110001110000001100000100000111011011011010111111111111000000000000000000000000000 +119.0494 1.635056 +133.0527 4.846305 +137.06 11.589274 +138.0572 1.615435 +145.0649 3.139307 +146.061 1.680837 +147.0445 1.877044 +148.0523 2.517986 +150.0555 7.155003 +151.0754 3.603663 +152.0708 5.59843 +158.0607 1.792021 +160.0759 3.23741 +161.06 2.877698 +163.0752 2.432963 +164.0706 1.693918 +165.0775 6.049706 +166.0626 2.419882 +167.0856 2.616089 +173.0598 2.328319 +174.0673 1.75932 +175.0637 2.982341 +176.071 11.16416 +177.0549 3.81295 +178.0779 2.439503 +179.0703 6.47482 +181.086 17.115762 +182.0723 2.524526 +183.0802 2.844997 +188.071 5.055592 +189.0727 1.975147 +190.0848 3.041203 +191.0704 4.676259 +192.0658 5.127534 +193.0671 2.452583 +194.0731 3.603663 +195.0802 10.935252 +196.0869 5.206017 +197.0595 3.570961 +198.0669 2.969261 +199.0751 5.637672 +203.0937 6.592544 +204.0657 5.611511 +205.0666 5.382603 +206.0744 6.226292 +207.0805 12.956181 +208.0866 5.703074 +209.0955 7.789405 +210.0672 5.081753 +211.0751 10.542838 +212.0823 7.959451 +213.0891 3.937214 +215.07 2.086331 +217.0654 2.001308 +218.0775 2.380641 +219.0826 5.768476 +220.0897 4.395029 +221.0954 5.89274 +222.0675 5.062132 +223.0751 19.391759 +224.0826 19.280576 +225.0895 11.451929 +226.0968 6.252453 +227.0702 21.255723 +228.0752 4.349248 +229.085 2.576848 +233.0597 4.597776 +234.0674 6.121648 +234.1121 4.427731 +235.0753 25.402224 +236.0816 14.238064 +237.0903 21.262263 +238.0961 9.018967 +239.1062 31.000654 +240.078 18.82276 +241.0854 21.962067 +242.0922 13.459778 +243.0652 5.448005 +244.0722 2.321779 +247.0755 5.134075 +248.0819 6.193591 +249.0902 10.928712 +250.0916 9.13015 +251.0705 38.724657 +252.0775 32.459124 +253.0842 17.220405 +254.09 8.626553 +255.1011 26.586004 +256.071 7.259647 +257.0802 5.539568 +258.088 3.943754 +259.0957 3.113146 +262.0864 3.492479 +263.0701 17.573578 +264.1017 10.497057 +265.0856 26.899935 +266.0922 19.182472 +267.1014 100 +268.0999 30.00654 +269.0805 19.594506 +270.088 20.784827 +271.094 9.758012 +272.0949 3.911053 +273.1111 2.995422 +276.1014 2.812296 +277.0851 7.63244 +278.0862 10.470896 +279.0655 22.014388 +280.0975 18.639634 +281.1143 10.398954 +282.1213 27.181164 +283.0966 60.137345 +284.0988 15.369523 +285.1104 19.633748 +286.1085 15.114454 +287.0914 18.018313 +288.0956 3.106606 +291.0927 1.831262 +292.0972 9.300196 +293.0811 13.52518 +294.1121 17.338129 +295.0963 71.942446 +296.0943 26.304774 +297.108 8.443427 +298.1178 10.627861 +299.1171 8.279922 +300.1231 42.557227 +301.1285 12.249836 +302.1153 3.446697 +306.1124 3.655984 +307.1194 2.079791 +308.1281 8.417266 +309.1049 6.540222 +310.1108 24.375409 +311.0916 54.735121 +312.1226 11.667757 +313.0973 5.990844 +314.1026 13.158927 +315.1077 3.394375 +316.1529 1.281884 +320.0917 2.269457 +321.0994 2.439503 +322.1066 1.602354 +323.1148 2.661871 +324.123 20.065402 +325.1078 8.286462 +326.114 8.312623 +327.1136 3.322433 +328.1182 20.425114 +329.1227 4.918247 +334.1073 1.314585 +336.1233 1.877044 +337.0945 1.386527 +338.1389 3.001962 +339.1461 4.349248 +340.1529 2.897319 +341.1379 2.099411 +342.134 12.962721 +343.1395 5.206017 +351.1102 1.536952 +352.1174 2.694572 +358.1653 2.243296 +366.134 1.308044 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2720079999726 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +137.0715 1.088476 +324.1708 57.086745 +325.1737 11.107782 +326.177 1.278211 +341.1973 100 +342.2 18.211171 +343.2025 2.226882 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10) +# InChIKey = JFZSDNLQDTYVEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2767479999811 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010001000001011110010000000010111110010001000010000001011110100100010001010000111000101100101010011111000000000000000000000000000 +81.0453 1.502952 +82.0406 1.083761 +94.0402 13.460113 +109.0402 2.635278 +110.0352 100 +111.038 4.552309 +119.0355 3.13115 +120.0196 17.450093 +121.0222 1.030085 +128.0459 2.451244 +137.0461 25.805792 +138.0488 1.684431 + +# SampleName = Artemisinin +# InChI = InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 +# InChIKey = BLUAFEHZUWYNDE-NNWCWBAJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798040000066 +# MSLevel = MS2 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000000001000001000000000000000010000000010011001001000100110101001100111001000010011010111011010110101100111000000000000000000000000000 +81.0676 4.179152 +91.0539 21.258477 +92.0574 3.784892 +93.0701 28.38669 +94.0735 3.169847 +95.0859 20.911528 +97.0646 3.232929 +99.0435 3.217158 +103.0548 7.207065 +105.0703 100 +106.074 8.831415 +107.0863 28.733638 +108.057 2.791358 +109.0651 18.277874 +111.0446 22.598959 +115.0544 17.410503 +116.0621 7.333228 +117.0704 26.872733 +118.0763 7.033591 +119.086 39.142091 +120.0891 3.926825 +121.0653 35.656836 +122.0713 3.327551 +123.0811 21.495032 +125.0602 3.29601 +128.0625 36.587289 +129.0702 35.309888 +130.0778 18.325185 +131.086 52.152657 +132.0893 4.636493 +133.1019 32.550071 +134.071 4.415707 +135.0808 20.832676 +136.0853 2.649424 +137.0602 8.058666 +141.0703 7.680177 +142.0776 7.143984 +143.0858 37.959312 +144.0929 15.596909 +145.101 19.113704 +146.0726 13.294433 +147.0805 14.019871 +148.0873 3.800662 +149.0964 12.395521 +150.1003 2.412869 +151.0761 5.803501 +153.0693 9.178363 +154.0782 3.516795 +155.0856 6.607791 +156.0928 2.964832 +157.0644 4.731115 +158.0732 14.067182 +158.1091 4.573411 +159.0808 16.48005 +160.0845 2.712506 +161.0962 23.166693 +162.102 3.406403 +163.0762 4.652263 +167.0861 3.075225 +168.0929 4.494559 +169.0766 2.365557 +171.0808 9.06797 +172.0878 6.954739 +173.0961 5.33039 +174.067 3.343321 +175.1128 2.728276 +177.0918 3.485255 +179.1062 1.671661 +181.0642 2.822899 +185.0957 2.586343 +186.1044 2.144772 +189.0913 4.494559 +201.1282 1.608579 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10) +# InChIKey = JFZSDNLQDTYVEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2767479999811 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010001000001011110010000000010111110010001000010000001011110100100010001010000111000101100101010011111000000000000000000000000000 +68.0136 9.580838 +82.0406 9.081836 +92.0246 4.99002 +93.009 6.087824 +94.0398 11.277445 +110.0351 100 +111.0384 9.481038 +119.0353 5.489022 +120.0199 33.133733 +121.0108 5.588822 +137.0471 7.38523 + +# SampleName = 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one +# InChI = InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 +# InChIKey = KTVRYSLCSNORPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000000000010000000001001000010001000000110000001001011100000000110010011010011010100101101111000000000000000000000000000 +131.0504 14.74359 +168.0571 8.782051 +171.0813 10.576923 +184.0533 19.807692 +199.0764 33.846154 +211.0398 25.897436 +212.0481 100 +213.0197 30.833333 +214.0261 6.474359 +215.0721 12.628205 +227.0714 35.064103 +228.0429 21.346154 +229.05 24.166667 +243.0667 26.153846 +256.0377 67.884615 +257.0412 8.012821 +271.0616 33.589744 + +# SampleName = N,N-DIETHYLBENZAMIDE +# InChI = InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = JLNGEXDJAQASHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800999999743 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001000001000111001111010111111000000000000000000000000000 +77.0372 10.536999 +95.0491 26.407086 +96.0527 2.15907 +104.0497 16.829673 +105.045 100 +106.0476 6.514117 + +# SampleName = 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one +# InChI = InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 +# InChIKey = KTVRYSLCSNORPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000000000010000000001001000010001000000110000001001011100000000110010011010011010100101101111000000000000000000000000000 +95.0136 8.950086 +116.0261 10.26965 +131.0498 98.221457 +132.0537 11.015491 +142.0426 6.540448 +156.0579 19.506598 +157.0649 10.327022 +158.0382 13.19564 +167.0501 7.917384 +170.037 16.236374 +171.0814 6.310958 +183.0449 9.122203 +184.0525 33.161216 +185.0246 23.2358 +197.0239 32.874355 +198.029 5.966724 +200.0474 10.26965 +211.0401 57.429719 +212.0475 49.569707 +213.0192 100 +214.0245 14.056225 +227.0342 8.089501 +228.0431 10.786001 +241.0141 16.408491 +256.038 22.432587 + +# SampleName = Solanine +# InChI = InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 +# InChIKey = ZGVSETXHNHBTRK-NPQOSWHTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2766360000287 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001000100000110100011100001011110001001101100110101111001111011000011111010111111011011111110111000000000000000000000000000 +868.5058 100 +869.509 46.494888 +870.5115 12.174853 +871.5144 2.181192 + +# SampleName = Mepacrine +# InChI = InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) +# InChIKey = GPKJTRJOBQGKQK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2762599999692 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001010000111000001000010110101011001111110110110011111000111011001111101111111011110111111000000000000000000000000000 +86.0952 1.112516 +142.1591 100 +143.1623 7.736429 +244.0517 18.065215 +245.055 2.271701 +246.049 5.211815 +259.0627 7.911059 +260.0655 1.053804 +261.0597 2.240087 +327.1254 38.49848 +328.1287 7.117695 +329.1228 11.232048 +330.1255 2.018788 +400.2146 3.25475 +402.212 1.217897 + +# SampleName = Mepacrine +# InChI = InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) +# InChIKey = GPKJTRJOBQGKQK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2762599999692 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001001010000111000001000010110101011001111110110110011111000111011001111101111111011110111111000000000000000000000000000 +86.0953 4.370826 +98.097 1.312034 +112.1128 1.060626 +142.1596 100 +143.1629 9.084719 +216.0454 1.846275 +244.0522 18.557025 +245.055 2.045306 +246.0493 5.177426 +257.0483 1.065864 +259.0638 25.418358 +260.0666 4.07228 +261.0608 7.586749 +271.0639 6.128061 +273.0609 1.731046 +327.1267 34.0055 +328.13 6.573262 +329.1239 10.027498 +330.1266 1.736284 + +# SampleName = PROQUAMAZINE +# InChI = InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3 +# InChIKey = YZQNFFLGIYEXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000011000111000110100001000010110001001001100110001110010000000001011001101100111001011010111101000000000000000000000000000 +129.1387 4.114553 +180.0807 12.697944 +181.084 1.494981 +198.0371 11.51699 +199.0403 1.474404 +205.0883 3.622488 +206.0945 1.115644 +212.0528 100 +213.0557 12.281031 +214.0489 3.63054 +223.0448 3.478448 +238.0684 54.936747 +239.0715 7.424804 +240.065 2.054145 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763880000366 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +85.0277 2.405066 +129.0549 8.706386 +147.0653 1.892159 +153.0184 9.810401 +177.0545 4.300292 +179.0338 1.713523 +195.0286 5.609777 +219.0286 2.001027 +245.0441 1.20215 +263.0548 4.537962 +281.0653 1.170716 +303.0863 100 +304.0897 13.500418 +305.0917 1.946593 +345.0969 1.240484 +369.0969 1.212117 + +# SampleName = N,N-Diethyl-4-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3 +# InChIKey = HCJXEOFLVIFFDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +135.0441 13.232674 +208.133 100 +209.1361 10.521195 + +# SampleName = 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one +# InChI = InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 +# InChIKey = KTVRYSLCSNORPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000000000010000000001001000010001000000110000001001011100000000110010011010011010100101101111000000000000000000000000000 +116.0268 100 +117.0312 6.902002 +129.0345 9.589041 +131.0502 57.955743 +132.0534 6.111697 +141.0343 44.942044 +142.0412 17.913593 +147.0456 6.427819 +155.051 7.165437 +156.0581 6.533193 +157.0296 12.80295 +167.0505 13.224447 +169.0297 24.762908 +170.0361 8.693361 +171.0454 6.322445 +183.0453 14.067439 +184.0518 6.375132 +185.0248 36.30137 +197.0236 10.273973 +211.0395 16.438356 +212.044 5.374078 +213.0191 24.55216 +214.0226 5.268704 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763880000366 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +85.0277 1.91007 +129.0548 11.632974 +147.0653 4.597267 +153.0183 1.457271 +195.0286 2.507715 +263.0546 2.721834 +281.0652 2.207948 +303.0862 100 +304.0896 14.13691 +305.0916 1.822533 +345.0968 3.983248 +369.0968 2.320675 +413.1229 3.657031 +431.1335 1.849613 +449.1444 1.231816 +465.1391 1.717992 + +# SampleName = N,N-Diethyl-3,4-dimethoxybenzamide +# InChI = InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3 +# InChIKey = ZQTJMIZZICSOBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794679999788 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011000000100000000010111011000010001100000000001001011010111011111111111111000000000000000000000000000 +79.0532 1.237887 +92.0257 1.528603 +94.0415 7.255392 +95.0482 1.575492 +100.076 3.154111 +105.0449 8.443264 +107.0129 1.716161 +109.065 11.681776 +121.0286 5.601751 +122.0365 27.32729 +123.04 1.931854 +135.0443 1.884964 +137.0598 29.552985 +138.0633 2.253829 +149.0235 2.063145 +155.0704 12.006877 +165.0549 100 +166.0582 8.89653 + +# SampleName = 2-Thiophenecarboxylic acid +# InChI = InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) +# InChIKey = QERYCTSHXKAMIS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763679999923 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010000100000001000000000000000000000000001001000000000010100001000001000100101001011000000000000000000000000000 +82.9955 1.071894 +85.0109 100 +86.0137 4.713964 +87.0067 4.394173 +104.0621 2.167476 +106.0651 2.854436 +110.9901 54.962691 +111.993 2.978799 +112.9857 2.019424 +117.07 3.144617 +119.073 2.191164 +129.0005 8.717281 +134.0965 1.367997 + +# SampleName = alpha-Lapachone +# InChI = InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 +# InChIKey = PJWHOPKRRBUSDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000010000000011010001000000100110100000000100001000110000011111011010110101101111000000000000000000000000000 +103.0546 9.086396 +105.034 11.486179 +131.0496 11.605862 +145.0651 1.474958 +155.0496 8.208493 +159.0445 100 +160.0478 7.995648 +178.0778 1.15399 +179.0853 1.368876 +183.0442 3.029479 +187.0392 8.594743 +188.0425 1.104349 + +# SampleName = PROQUAMAZINE +# InChI = InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3 +# InChIKey = YZQNFFLGIYEXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000011000111000110100001000010110001001001100110001110010000000001011001101100111001011010111101000000000000000000000000000 +129.1389 1.097232 +178.0651 1.469175 +179.073 7.920838 +180.0808 87.642191 +181.084 10.732108 +196.0755 1.033692 +198.0371 26.920931 +199.0403 3.175464 +204.0807 8.422961 +205.0882 13.168335 +206.0952 6.460961 +212.0528 100 +213.0558 12.41825 +214.0488 3.817066 +223.0449 23.26504 +224.0481 3.380033 +237.0605 6.124663 +238.0683 37.530608 +239.0714 5.190156 +240.0649 1.56991 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763880000366 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +85.0279 1.940314 +129.0546 13.909468 +147.0652 10.123679 +281.0656 3.198097 +303.0865 100 +304.0898 14.445852 +305.0919 1.795723 +345.0971 7.265293 +346.1005 1.337852 +369.0969 2.432388 +413.1233 6.879718 +414.1268 1.516647 +431.1339 9.572525 +432.1372 2.024269 +447.1288 1.550852 +449.1444 15.377141 +450.148 3.354348 +465.1394 26.767155 +466.1428 5.675573 +467.1449 1.119412 + +# SampleName = UMBELLIFERONE +# InChI = InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H +# InChIKey = ORHBXUUXSCNDEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800519999703 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000010000000011010001000000010000000001001100000000010100011110001010100101001111000000000000000000000000000 +91.0544 7.548384 +95.0491 1.883878 +105.0449 8.732781 +107.0495 100 +108.0529 9.376475 +119.0495 10.728232 +135.0443 5.222504 +163.0394 21.379222 +164.0426 2.162812 + +# SampleName = PROQUAMAZINE +# InChI = InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3 +# InChIKey = YZQNFFLGIYEXMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000011000111000110100001000010110001001001100110001110010000000001011001101100111001011010111101000000000000000000000000000 +154.0653 1.077311 +178.0648 2.884219 +179.0727 19.967439 +180.0806 100 +181.0838 12.516707 +185.0417 1.53557 +196.0754 1.186851 +198.0369 21.871828 +199.0403 2.670164 +204.0805 14.737657 +205.0871 7.072869 +206.0956 6.536224 +211.0445 1.086356 +212.0525 29.403962 +213.0555 3.734411 +214.0489 1.174792 +223.0448 23.310923 +224.0479 3.247008 +225.041 1.083341 +236.0526 2.188791 +237.06 5.9634 +238.0675 5.910137 + +# SampleName = Thioinosinic acid +# InChI = InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 +# InChIKey = ZKRFOXLVOKTUTA-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2723859999542 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100011000001001010010110001001001010111010100111110011110011001100110100001001110111100111100011110111010101011011111011111000000000000000000000000000 +97.0283 4.643825 +153.0232 100 +154.0253 4.886056 +155.0192 4.369721 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +65.0388 1.784191 +75.0233 1.899449 +77.039 6.046426 +88.0761 1.286277 +90.0341 2.196814 +92.0498 60.295982 +93.0531 4.176944 +95.0494 7.694613 +102.0341 25.667919 +103.0374 1.742698 +105.045 15.663539 +110.0604 1.712731 +120.0448 27.606556 +121.0429 2.021622 +130.0403 100 +131.0431 7.512505 +148.0396 36.605887 +149.0428 3.326341 + +# SampleName = EUGENOL +# InChI = InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 +# InChIKey = RRAFCDWBNXTKKO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2756239999876 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000001000100000000000000001000001000000000000110000000000001100000000000100011000001010010101101111000000000000000000000000000 +81.0322 35.639098 +105.045 26.917293 +109.0287 100 + +# SampleName = Brefeldin-A +# InChI = InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 +# InChIKey = KQNZDYYTLMIZCT-XPABHHOTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752479999849 +# MSLevel = MS2 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000000100000000000001100001001010011001000100110100001001111011000010110010011001010110101100011000000000000000000000000000 +91.0559 5.252359 +93.0694 6.565449 +95.0856 19.655314 +99.0081 5.047189 +101.023 6.565449 +105.0701 16.372589 +107.0861 14.033648 +109.1019 14.238818 +111.0443 4.308576 +113.0601 5.785802 +117.0703 27.00041 +119.0868 22.938039 +121.1017 29.298318 +123.044 9.068527 +123.1177 15.141568 +125.0602 3.775133 +129.0705 19.901518 +131.0857 30.611407 +132.089 4.103406 +133.0651 32.375872 +134.1069 3.775133 +135.1172 10.586787 +137.0591 6.852688 +139.0393 12.064013 +141.0554 4.965121 +143.0855 25.974559 +144.0902 4.308576 +145.1014 28.805909 +146.1066 3.446861 +147.0812 19.121871 +149.0599 27.821092 +149.1327 6.483381 +151.076 37.997538 +157.101 37.91547 +158.1048 3.652031 +159.117 66.762413 +160.1235 19.491178 +161.0603 16.126385 +161.1316 10.340583 +163.0755 23.061141 +163.1484 49.979483 +164.1519 5.785802 +165.0912 7.878539 +167.0701 11.243332 +171.116 17.19327 +172.1205 2.379975 +173.1316 14.813295 +175.0758 26.179729 +175.1478 4.800985 +176.0784 3.241691 +177.0906 11.448502 +178.0951 2.297907 +179.0711 4.924087 +181.0886 3.118588 +183.1171 9.355765 +185.1319 37.217891 +186.136 6.688551 +187.1129 2.421009 +189.0907 24.784571 +189.1634 10.832991 +190.0942 4.431678 +191.0884 2.256873 +193.0843 3.980304 +197.1327 2.749282 +199.1479 100 +200.1507 13.007796 +201.1628 6.114075 +203.1067 16.208453 +209.1329 7.468199 +217.1582 17.562577 +218.1627 3.487895 +219.1364 3.323759 +227.1427 25.235946 +228.145 2.421009 +235.1695 3.405827 +245.1534 64.956914 +246.1571 11.12023 +247.1568 2.092737 +263.1635 6.442347 + +# SampleName = Senecionine +# InChI = InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 +# InChIKey = HKODIGSRFALUTA-XKLVTHTNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788999999602 +# MSLevel = MS2 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001000100000010110001100011101110001001101100110101111001111001000111111010011111011111111110011000000000000000000000000000 +79.0539 1.482027 +80.0489 2.006059 +81.069 2.063375 +82.0643 1.866863 +91.0544 9.260624 +92.05 2.693851 +93.0702 9.555392 +94.0654 36.772292 +95.0705 4.110374 +96.081 19.380987 +101.0603 1.179071 +103.0547 7.631213 +105.046 5.551462 +105.0706 5.445018 +106.0657 3.684598 +107.086 13.48563 +108.0812 21.992958 +109.0652 5.06837 +109.1017 3.299763 +110.097 13.452878 +111.0813 1.375583 +112.0761 2.931303 +117.0702 1.400147 +118.0657 13.346434 +119.0729 5.06837 +120.0813 100 +121.086 10.103988 +122.0969 17.252108 +123.1005 1.621223 +125.0966 16.932777 +126.0989 1.776795 +134.0969 2.186195 +135.081 6.239253 +136.0763 4.028494 +137.0968 1.694915 +138.0918 97.805617 +139.0953 7.852289 +140.1074 4.388766 +146.0968 1.408335 +148.1124 1.613035 +150.0914 1.203635 +153.0914 15.909277 +154.087 3.496274 +156.1023 11.929911 +157.1043 1.129944 +160.1126 1.719479 +220.1332 8.056988 +221.1367 1.179071 +236.1283 1.981495 +248.1642 1.662163 +308.1861 15.196921 +309.1892 2.751167 +336.181 11.176615 +337.184 2.210759 + +# SampleName = Cochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +# InChIKey = MERDNJKHMKQNFC-PGCPQKQNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2776320000685 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000011100000011010001001000101110101001001111011000110111010111011010110101100111000000000000000000000000000 +247.0985 0.999549 +249.1098 1.315196 +376.1923 1.149857 +387.2184 2.667969 +403.2119 1.878852 +414.2053 1.360289 +455.2822 2.998647 +471.2759 100 +472.2795 31.730047 +473.2895 12.648429 +474.2942 3.066286 +489.2881 3.629941 +490.2892 2.419961 +531.2971 20.186382 +532.3008 6.455734 +533.3111 4.07335 +534.3145 1.435443 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711200000413 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.0036 1.116483 +178.9987 1.819537 +300.0274 100 +300.1073 1.114676 +301.0343 56.442707 +302.0376 9.011839 +303.0401 1.317549 +343.0458 2.040936 +609.1458 70.35243 +610.1492 21.515906 +611.1515 5.543105 +612.1549 1.15263 + +# SampleName = Lapachol +# InChI = InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3 +# InChIKey = CIEYTVIYYGTCCI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000001010100000000000011000000001010001000000100010000000001100000000100100011110011010110101101111000000000000000000000000000 +187.0387 4.76383 +201.0545 1.069431 +225.0907 2.536445 +241.0856 1.399983 +243.1014 100 +244.1046 14.277162 +245.1073 1.476224 + +# SampleName = EUGENOL +# InChI = InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 +# InChIKey = RRAFCDWBNXTKKO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2756239999876 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000001000100000000000000001000001000000000000110000000000001100000000000100011000001010010101101111000000000000000000000000000 +105.0698 16.900253 +106.0732 1.79663 +124.0518 52.788132 +125.0552 4.562397 +131.0491 4.144923 +133.0647 50.626211 +134.068 4.338751 +135.0803 1.11078 +137.0596 55.225883 +138.0629 5.620993 +149.0599 2.027732 +150.0676 1.334427 +163.0752 2.967049 +164.0831 7.596541 +165.091 100 +166.0944 12.315491 + +# SampleName = N,N-Diethyl-3,4-dimethoxybenzamide +# InChI = InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3 +# InChIKey = ZQTJMIZZICSOBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794679999788 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011000000100000000010111011000010001100000000001001011010111011111111111111000000000000000000000000000 +165.0548 8.182858 +238.144 100 +239.1471 10.648787 +240.1494 1.002793 + +# SampleName = N,N-Diethyl-4-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3 +# InChIKey = HCJXEOFLVIFFDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +77.0372 6.748256 +79.0526 1.429715 +92.0259 51.927256 +93.0288 3.877388 +95.0492 16.401693 +96.0523 1.498342 +105.0451 76.163788 +106.0483 3.305502 +107.0494 12.741622 +119.0369 3.488505 +125.06 19.661443 +134.0602 5.901864 +135.0446 100 +136.0479 7.857715 + +# SampleName = N,N-Diethyl-3,4-dimethoxybenzamide +# InChI = InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3 +# InChIKey = ZQTJMIZZICSOBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794679999788 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011000000100000000010111011000010001100000000001001011010111011111111111111000000000000000000000000000 +100.076 9.445392 +165.055 100 +166.0582 8.296901 +238.1441 22.915299 +239.1472 2.771523 + +# SampleName = Cochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +# InChIKey = MERDNJKHMKQNFC-PGCPQKQNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2776320000685 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000011100000011010001001000101110101001001111011000110111010111011010110101100111000000000000000000000000000 +471.2751 53.214584 +472.2794 16.764078 +473.2874 6.837369 +474.2924 2.384266 +489.2856 3.395491 +490.2902 1.02978 +531.2966 100 +532.2993 34.780592 +533.309 14.936451 +534.3127 3.970684 +535.3144 1.196772 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2715599999924 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +110.072 3.692379 +138.0667 84.763304 +139.0695 4.611497 +195.0876 100 +196.0903 8.372155 + +# SampleName = N,N-Diethyl-3-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3 +# InChIKey = YYTOWTFIPGDNDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +100.0756 4.017905 +107.0492 1.126796 +125.0597 1.359325 +135.0443 100 +136.0476 6.906107 +208.1334 47.707169 +209.1366 4.915079 + +# SampleName = N,N-Diethyl-3-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3 +# InChIKey = YYTOWTFIPGDNDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +135.044 4.301892 +208.1331 100 +209.1362 9.75787 + +# SampleName = Cochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +# InChIKey = MERDNJKHMKQNFC-PGCPQKQNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2776320000685 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000011100000011010001001000101110101001001111011000110111010111011010110101100111000000000000000000000000000 +471.2756 5.599199 +472.2799 1.636455 +531.2965 100 +532.3001 31.778121 +533.3035 6.843949 +534.306 1.044546 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2715599999924 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +81.0419 1.339959 +82.0505 1.025823 +83.0587 13.255834 +97.037 1.315112 +108.0547 2.129736 +109.04 14.766173 +110.0714 52.269056 +111.0566 4.506167 +111.0747 2.605378 +123.0429 89.03718 +124.0454 4.855799 +135.0671 1.98243 +136.0505 2.605378 +138.0663 100 +139.0693 6.481498 +151.0614 1.055994 +154.0608 1.375455 +195.0867 3.118289 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2768600001609 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.0912 3.603664 +195.0648 15.321911 +196.0682 1.494331 +236.1275 1.071233 +365.1856 1.772722 +397.2122 20.35161 +398.2153 5.064388 +436.1964 1.107816 +448.1965 3.464908 +577.254 1.633695 +607.2645 1.809507 +608.2682 1.192138 +609.2803 100 +610.2835 33.971124 +611.2861 8.04081 +612.2884 1.268413 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2774600000685 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +129.0553 7.758868 +147.0655 7.128403 +303.05 100 +304.0534 15.788799 +305.0558 2.561121 +449.1082 12.799564 +450.1113 3.060207 + +# SampleName = N,N-Diethyl-3-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-7-6-8-11(9-10)15-3/h6-9H,4-5H2,1-3H3 +# InChIKey = YYTOWTFIPGDNDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +100.0756 1.84357 +105.0449 2.4029 +107.0492 9.816295 +125.0598 15.021056 +126.0632 1.045646 +134.0601 1.490241 +135.0443 100 +136.0477 6.695003 +208.1328 1.745785 + +# SampleName = N,N-Diethyl-2,4-dimethoxybenzamide +# InChI = InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3 +# InChIKey = FUTVQQSUNQOZSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794679999504 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110010011000100100000000010111011000010001100000000001001011010111011111111111111000000000000000000000000000 +100.0757 2.026188 +165.0551 100 +166.0583 6.693544 +238.1442 11.50284 +239.1474 1.33314 + +# SampleName = Claussequinone +# InChI = InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3 +# InChIKey = PDAKXMIQFUHWQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010001000001000100000000000010001000011010001000100110000000000001110000000111110011110001011110101101111000000000000000000000000000 +91.0542 1.446048 +95.0492 3.887285 +103.0545 1.206873 +105.0338 8.453608 +106.0409 1.294845 +107.0493 3.672852 +119.0497 1.528522 +121.0651 6.100344 +122.0365 4.239175 +123.0445 100 +124.0478 6.982818 +125.06 3.958763 +129.07 1.096907 +133.0289 72.076976 +134.0336 6.479725 +135.0442 6.471478 +136.0508 1.135395 +137.0601 32.340893 +138.0635 2.487973 +147.0444 3.208247 +149.0599 7.076289 +152.0622 1.228866 +153.055 15.087285 +154.0583 1.129897 +157.0651 1.762199 +162.0314 15.887285 +163.0368 1.885911 +165.0548 7.96701 +171.0803 1.047423 +177.0548 20.338144 +178.0583 1.979381 +181.0648 3.131271 +184.0519 1.421306 +185.0596 1.767698 +197.0596 1.385567 +198.0675 2.556701 +199.0746 1.476289 +226.0625 2.331271 +227.0693 1.283849 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2715599999924 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +81.0433 1.517522 +82.053 1.69584 +83.0589 10.488009 +97.0394 1.371957 +108.0566 2.525565 +109.033 1.000764 +109.0406 8.974125 +110.0718 13.690454 +122.0354 1.321009 +123.0435 100 +124.0467 5.083882 +135.0663 1.834128 +136.0515 1.422905 +138.0667 14.167181 +139.0691 1.382874 + +# SampleName = N,N-DIETHYLBENZAMIDE +# InChI = InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = JLNGEXDJAQASHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800999999743 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001000001000111001111010111111000000000000000000000000000 +77.0375 1.153002 +95.0491 3.606623 +100.0755 1.029324 +104.0496 3.802115 +105.0338 100 +106.0371 7.536405 +178.1226 2.445641 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2768600001609 +# MSLevel = MS2 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +148.076 1.084307 +160.0757 1.428199 +174.0913 48.464641 +175.0946 5.063894 +188.1066 2.335878 +192.1016 5.087959 +195.0651 100 +196.0683 10.392139 +197.0702 1.148557 +200.1067 2.144432 +204.1016 1.653548 +215.1174 1.77861 +224.1277 6.544015 +236.1278 10.688376 +237.1311 1.53382 +322.1437 1.1207 +333.1596 1.071268 +336.1593 4.29811 +348.1594 1.941132 +365.1861 12.663055 +366.1889 3.028996 +368.1858 4.017758 +380.1861 1.430214 +395.1965 1.268167 +397.2124 61.748856 +398.2155 14.423291 +399.218 2.113492 +434.1811 1.878541 +436.1965 4.361412 +437.1997 1.020413 +448.1968 19.846844 +449.1998 4.708741 +577.2542 3.767989 +578.2573 1.284525 +607.2643 1.671804 +609.2804 45.885749 +610.2837 15.957823 +611.2865 3.698286 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2745399999121 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +301.0353 1.049474 +447.0936 100 +447.1976 1.107714 +448.0968 23.396523 +449.0988 4.641682 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2774600000685 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.0276 3.972069 +129.0552 4.317297 +303.0501 100 +304.0535 16.243926 +305.0551 2.381418 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2745399999121 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +151.0039 4.179654 +163.0036 1.448404 +178.9986 3.736624 +243.0298 2.475976 +245.0458 1.471527 +254.0215 1.221802 +255.0301 8.83841 +256.0337 1.425281 +271.025 15.506063 +272.0305 3.706102 +273.0401 2.271571 +283.0252 2.399208 +300.0278 100 +300.1006 1.064568 +301.0345 47.776063 +302.0377 8.375031 +303.0402 1.526096 + +# SampleName = 3-Thiophenecarboxylic acid +# InChI = InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) +# InChIKey = YNVOMSDITJMNET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763679999923 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010000100000001000000000000000000000000001001000000000010100001000001000100101001011000000000000000000000000000 +82.9956 9.843158 +85.0111 100 +86.0142 6.562106 +87.0072 4.669191 +91.0545 2.830359 +103.0545 4.470885 +104.0625 3.335136 +106.0653 4.254552 +110.9904 64.214891 +111.9936 4.362719 +112.9862 2.650081 +115.0551 2.217415 +117.0699 6.237606 +118.0654 2.397692 +119.0732 2.397692 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2745399999121 +# MSLevel = MS2 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +107.014 1.002174 +108.0216 1.325518 +109.0298 1.805805 +121.0295 2.023258 +135.0088 1.781223 +148.0163 2.23882 +149.0243 1.488135 +151.0037 14.013425 +152.0081 2.076203 +163.0036 6.364754 +164.0107 2.611326 +169.0141 2.015694 +178.9985 6.650278 +180.0026 1.132646 +187.0401 1.429517 +190.999 1.172355 +192.0066 1.781223 +201.0556 1.66777 +203.0343 1.083483 +211.04 3.284485 +215.0352 1.469226 +216.0425 2.616999 +226.0268 2.136712 +227.0346 5.500614 +228.0401 1.469226 +229.0502 2.843907 +239.0341 1.631843 +240.0397 1.05512 +243.0296 22.866597 +244.0345 4.048407 +245.0448 8.546847 +246.0483 1.501371 +254.0219 5.355016 +255.0298 46.860169 +256.0332 7.111657 +257.0403 2.123475 +271.0246 100 +271.0885 1.074029 +272.029 17.193911 +273.0383 5.544105 +274.0422 1.028647 +283.0247 4.957927 +284.0298 1.454099 +299.0197 3.067032 +300.0272 89.002556 +300.0802 1.11941 +301.0336 30.471777 +301.0957 1.16101 +302.0364 5.549778 +303.0393 1.05701 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.0552 1.477123 +147.0654 1.649895 +303.0494 52.893153 +304.0529 7.413633 +305.0548 1.35377 +449.107 5.961025 +450.1103 1.481404 +465.1021 53.080322 +466.1054 11.41852 +467.1077 2.454997 +611.1593 100 +612.1625 29.154505 +613.1651 7.554108 +614.1679 1.391126 + +# SampleName = N,N-DIETHYLBENZAMIDE +# InChI = InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 +# InChIKey = JLNGEXDJAQASHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800999999743 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001000001000111001111010111111000000000000000000000000000 +100.0755 2.5878 +105.0335 100 +106.0368 7.281489 +178.1224 50.30147 +179.1256 5.787343 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2768600001609 +# MSLevel = MS2 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +148.0766 1.644809 +152.0475 1.26546 +159.0686 1.56059 +160.0763 2.884952 +161.0831 1.066331 +162.0918 1.018693 +167.0707 2.344295 +174.0919 73.10013 +175.0952 7.837464 +186.0917 1.420672 +188.1072 2.949228 +192.1023 7.232118 +195.0658 100 +196.0689 10.591488 +197.0711 1.207179 +200.1072 3.286208 +204.1023 2.436678 +214.1106 1.054344 +215.1179 1.310102 +224.1285 4.68456 +236.1286 9.934371 +237.1317 1.348543 +238.1229 1.401245 +276.139 1.569993 +304.1339 1.305348 +322.1448 1.073461 +333.1608 1.14528 +336.1607 4.673399 +337.1635 1.172251 +348.1608 1.681907 +365.1874 10.264738 +366.1905 2.617414 +368.187 2.111788 +395.1979 1.336143 +397.2136 18.386377 +398.2169 4.285164 +436.198 1.242726 +448.1981 8.480941 +449.2014 2.061566 +609.282 2.868005 +610.2852 1.058374 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711200000413 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +609.1457 100 +610.149 29.687623 +611.1512 7.467106 +612.1535 1.349469 + +# SampleName = Brefeldin-A +# InChI = InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 +# InChIKey = KQNZDYYTLMIZCT-XPABHHOTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752479999849 +# MSLevel = MS2 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000000100000000000001100001001010011001000100110100001001111011000010110010011001010110101100011000000000000000000000000000 +79.0524 10.855263 +81.0676 7.200292 +91.0545 52.923977 +92.0553 6.28655 +93.0695 20.504386 +95.0851 22.916667 +99.0083 13.340643 +101.0237 18.384503 +103.0555 22.770468 +104.0612 6.25 +105.0704 94.005848 +106.075 9.466374 +107.0867 22.185673 +109.1028 9.247076 +113.0603 15.350877 +115.0546 49.159357 +116.0616 12.097953 +117.0703 88.230994 +118.0751 14.619883 +119.0863 40.350877 +121.1021 11.659357 +128.0628 100 +129.0702 70.760234 +130.0766 18.128655 +131.0858 57.602339 +132.0902 8.187135 +133.0652 14.583333 +135.0452 5.153509 +141.0707 23.282164 +142.0783 32.638889 +143.0858 38.121345 +144.091 8.040936 +145.1017 20.467836 +147.0817 7.273392 +149.0599 5.299708 +152.0629 5.811404 +153.0703 4.788012 +155.0611 26.023392 +156.0927 3.69152 +157.1016 17.836257 +159.1167 6.725146 +161.0962 3.80117 +167.0859 4.239766 +169.1015 8.516082 +171.1168 7.49269 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711200000413 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +609.1463 100 +610.1495 30.297359 +611.1518 7.700221 +612.1547 1.234225 + +# SampleName = N,N-Diethyl-2-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3 +# InChIKey = ZFIIUAIWXACNKN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110010011000100100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +77.0373 1.160812 +92.0258 4.520361 +95.0491 3.006012 +105.045 12.568533 +107.0492 1.198624 +120.0208 4.108216 +121.0282 1.867887 +135.0444 100 +136.0477 6.809846 +138.0314 1.3839 + +# SampleName = N,N-Diethyl-2-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-8-6-7-9-11(10)15-3/h6-9H,4-5H2,1-3H3 +# InChIKey = ZFIIUAIWXACNKN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110010011000100100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +135.0441 23.523256 +136.0473 1.615573 +208.133 100 +209.1362 9.263248 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711200000413 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.0034 1.514121 +178.9983 1.80812 +255.0298 2.647774 +271.0247 4.870653 +272.0307 1.709126 +300.0275 100 +301.0337 37.312747 +302.037 5.906803 +609.146 3.810648 +610.1494 1.148263 + +# SampleName = Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H +# InChIKey = ZJOAKTKXOWGFSP-SZWKDZKVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 27.725594 +371.1 67.757256 +372.1 18.110818 +486.3 6 +532.1 15.693931 +532.9 39.815303 +533.7 24.538259 +694.2 13.240106 +694.9 81.688654 +695.7 39.176781 +696.4 10.854881 +855.6 9.873351 +856.4 64.221636 +857.4 76.358839 +858.4 14.121372 +1017.4 6.875989 +1018.1 46.459103 +1019 100 +1019.5 9.831135 +1020.1 64.854881 +1020.7 15.725594 + +# SampleName = 3-Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H +# InChIKey = RTIMYFZVHHPZAG-JXHJNBNASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.8 11.201589 +532.8 5.900695 +694.8 3.360477 +855.6 5.023833 +856.2 50.963257 +857.2 100 +858.1 34.925521 +858.7 3.549156 + +# SampleName = Man4GlcNAc-III +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H +# InChIKey = MYTOWJLGBGQJFW-DJSWZIGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.6 5.296335 +370.2 7.397972 +370.8 72.719002 +371.5 30.036392 +372.3 5.554978 +486.4 3.275279 +532.3 23.58981 +533.1 45.632961 +534 14.491812 +648.9 4.009618 +694.2 53.171302 +695.1 100 +696.1 23.641799 +856.2 22.199116 +857.1 48.765272 +858 22.796985 +858.7 4.205875 +1017.8 25.084481 +1018.6 48.492332 +1019.4 87.847674 +1020.5 38.562516 + +# SampleName = Man4GlcNAc-III +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H +# InChIKey = MYTOWJLGBGQJFW-DJSWZIGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.2 5.336233 +370.2 7.236534 +370.8 100 +371.5 30.823018 +372.3 16.453663 +487.2 3.071596 +532 7.527601 +532.7 42.756775 +533.5 20.013382 +534.3 6.624289 +694.2 17.567748 +695.1 50.986952 +696.1 17.333556 +856 4.228839 +856.9 11.137504 +857.7 7.778521 +1018.5 5.172298 +1019.4 8.561392 +1020.5 3.646705 + +# SampleName = 3-Man4GlcNAc +# InChI = InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H +# InChIKey = VPXQDSQTNRAFDT-QXSVNXTDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 3.186717 +370.3 14.007038 +370.9 100 +371.5 6.067737 +372.2 16.569166 +532.3 26.061139 +533.1 59.775676 +534.1 15.515725 +694.2 7.039806 +695.2 13.773917 +696.1 5.053882 +856.7 3.800308 +857.6 6.307455 +1017.7 7.290521 +1018.4 19.819661 +1019.3 47.239938 +1020.3 19.88344 + +# SampleName = 3-Man2GlcNAc +# InChI = InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H +# InChIKey = NNISLDGFPWIBDF-NGHSNJJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148797.13995999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 695.00 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.8 36.659582 +371.4 3.396353 +532 6.501846 +532.6 33.359436 +533.3 5.812731 +694.1 51.057165 +694.8 100 +695.4 6.194205 + +# SampleName = Man4GlcNAc-IV +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = APFDGFTWPXUJGF-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 32.177033 +371.1 100 +372.2 11.205742 +532.4 38.086124 +533.4 27.296651 +534.2 5.717703 +693.9 6.607656 +694.9 25.69378 +695.7 8 +696.4 6.062201 +855.6 5.279904 +856.2 35.526316 +857.1 68.61244 +858.1 25.047847 +1017.8 20.334928 +1018.7 36.38756 +1019.6 63.636364 +1020.4 19.698565 + +# SampleName = Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H +# InChIKey = VEJMLLWTNKQWKM-SHYLFXLQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.8 5.03172 +532.4 3.540902 +694.1 3.397329 +694.8 16.452421 +695.7 6.387312 +856.1 48.063439 +857 100 +858 35.926544 +858.7 8.731219 + +# SampleName = 6-Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = PCXILZGGAZMMMY-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.5 7.023452 +325.5 6.903187 +326.3 3.0908 +329.6 3.042694 +354.6 3.439567 +367.7 5.682502 +370.4 29.843656 +371.1 100 +372 34.016837 +486.4 3.162959 +487.3 4.906795 +532.3 20.847865 +533.2 42.820204 +534 17.967529 +696.1 3.150932 + +# SampleName = 3-Man2GlcNAc +# InChI = InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H +# InChIKey = NNISLDGFPWIBDF-NGHSNJJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148797.13995999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 695.00 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 6.519798 +370.8 100 +371.3 10.561626 +486.8 3.080719 +532 6.852309 +532.7 41.299495 +533.3 4.594055 +693.9 4.992363 +694.5 23.252262 +695.3 11.375867 + +# SampleName = EUGENOL +# InChI = InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 +# InChIKey = RRAFCDWBNXTKKO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2756239999876 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000001000100000000000000001000001000000000000110000000000001100000000000100011000001010010101101111000000000000000000000000000 +81.0324 9.325816 +94.0416 5.87268 +103.0536 7.470049 +105.0449 9.960066 +107.0495 3.24172 +109.0284 100 +110.0315 8.057317 +122.0363 5.637773 +124.0521 16.678412 + +# SampleName = Santonin +# InChI = InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 +# InChIKey = XJHDMGJURBVLLE-BOCCBSBMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280436000002 +# MSLevel = MS2 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000100000000110001010111011010110101100111000000000000000000000000000 +91.0542 8.849245 +92.0592 1.288975 +103.0539 1.84828 +105.0701 15.756991 +106.0746 1.703632 +107.0858 4.921247 +109.0654 1.160399 +115.0546 20.597878 +116.0617 5.985214 +117.0701 7.614915 +119.0859 3.021536 +120.0575 1.227901 +121.0651 3.188685 +127.0544 1.089682 +128.0625 10.45323 +129.0703 26.457731 +130.0777 17.913854 +131.0496 6.779171 +133.0651 2.417229 +134.0729 2.14722 +135.081 81.616843 +136.0844 7.573128 +140.0625 3.686917 +141.0702 6.586307 +142.0768 1.31469 +143.0858 7.357763 +144.0575 5.776278 +145.0652 13.346191 +146.0728 11.558984 +147.0784 1.729347 +149.0966 3.580842 +152.0623 1.456123 +153.0703 6.811315 +154.0771 2.854388 +155.0858 9.836066 +156.0908 1.443266 +157.0653 26.383799 +158.073 100 +159.0792 17.891353 +160.0856 2.757956 +161.0964 3.060109 +171.0807 14.406943 +172.0872 4.326583 +173.0963 14.278367 +174.1008 2.03793 +185.0966 1.700418 +186.1036 2.391514 + +# SampleName = N,N-Diethyl-4-hydroxybenzamide +# InChI = InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3 +# InChIKey = WLRVSRJKZYZCJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747199999981 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010111011000010001100000000001100011000111011111111111111000000000000000000000000000 +93.0332 7.271778 +111.0442 17.85735 +112.0481 1.230341 +120.0446 7.335616 +121.0398 100 +122.0425 5.519123 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +301.072 100 +302.0756 19.021393 +303.0776 2.507954 + +# SampleName = N,N-Diethyl-4-hydroxybenzamide +# InChI = InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3 +# InChIKey = WLRVSRJKZYZCJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2772799999825 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010111011000010001100000000001100011000111011111111111111000000000000000000000000000 +92.0271 100 +93.034 17.592593 +108.0217 5.69273 +118.03 9.602195 +119.0498 3.412209 +120.0215 40.912209 +121.0282 6.841564 +146.0248 4.62963 +147.0324 3.995199 +148.0403 38.203018 +149.0437 3.395062 +160.0401 3.600823 +161.0479 2.143347 +162.056 12.362826 +164.0711 2.194787 +176.0716 19.478738 +177.0741 2.177641 +192.1032 3.069273 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +89.038 3.896631 +97.0285 1.596369 +106.0412 1.370509 +111.0079 1.193987 +117.0336 13.673293 +118.0373 1.050358 +122.0363 1.303628 +123.044 2.04151 +134.0363 9.516813 +135.043 1.905555 +136.0515 1.669828 +137.0596 2.512965 +145.0284 2.826537 +149.0597 13.379456 +150.0629 1.048165 +153.0184 100 +154.0217 6.538972 +163.0388 2.195007 +177.0545 2.953721 +179.0337 2.374818 +287.0547 1.190698 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782479999773 +# MSLevel = MS2 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +107.086 2.138369 +109.1016 1.153691 +115.0761 3.372892 +119.086 2.119999 +121.0655 3.901973 +123.0809 2.458023 +125.0604 2.729911 +131.0861 1.506411 +133.0655 1.341074 +135.0809 7.194033 +137.0966 3.589668 +145.1013 1.109601 +147.081 33.77301 +148.0844 2.788698 +149.0965 9.707168 +151.0759 1.543153 +153.0917 8.156667 +155.0708 1.341074 +159.0808 6.279164 +161.0963 7.855385 +163.0752 1.884851 +165.0912 1.535805 +167.107 4.721314 +171.0807 15.19271 +172.0838 1.598266 +173.0963 11.933718 +174.0998 1.407209 +177.0911 9.527134 +178.0949 1.087556 +179.1074 1.260242 +183.0808 1.833413 +185.0963 9.295661 +186.0999 1.230848 +187.0752 5.456149 +189.0912 1.546827 +195.1015 6.591469 +197.0963 3.589668 +199.1114 2.990778 +201.1273 1.194107 +203.1066 1.759929 +209.0961 1.958335 +211.1117 7.480619 +212.1161 1.436602 +213.1271 5.89705 +215.1069 3.795422 +221.0956 2.292685 +223.1119 7.546754 +224.1167 1.789323 +225.1272 7.991329 +226.131 1.388838 +227.1428 4.636808 +235.1117 6.955212 +236.1161 1.296984 +237.1274 51.302495 +238.1307 8.222802 +239.1429 15.732814 +240.1463 3.038542 +241.1223 8.18606 +242.1259 1.80402 +249.1277 3.369218 +251.1429 3.574972 +253.1225 9.769629 +254.1255 1.447625 +255.138 9.310357 +256.1411 1.583569 +257.1336 1.186758 +261.1271 3.1157 +263.1432 7.605541 +264.1467 1.296984 +265.1586 3.064261 +267.1384 7.304258 +268.1429 1.451299 +275.1433 6.914796 +276.1485 2.119999 +277.1586 18.003454 +278.1646 5.47452 +279.1743 33.254951 +280.1776 5.933791 +281.1889 3.578646 +289.1589 6.686997 +290.162 1.484366 +291.1744 23.823346 +292.1783 4.60374 +293.1533 2.638057 +295.1694 9.222177 +296.1745 2.428629 +297.1847 8.94294 +298.1889 1.635008 +301.1591 10.467722 +302.1621 2.388213 +307.1697 12.668553 +308.1733 2.454348 +309.1853 21.541684 +310.1887 4.26939 +311.1646 2.939339 +315.1762 1.094904 +319.1696 34.287394 +320.1734 7.29691 +325.1802 8.538781 +326.1834 1.697468 +327.1956 6.29386 +328.1978 1.13532 +337.1802 50.52357 +338.1834 10.41261 +339.1836 1.884851 +345.1863 1.186758 +355.1909 100 +356.194 18.719918 +357.1942 3.093655 +373.2015 19.10938 +374.2052 4.104053 +375.2006 1.943638 +393.2069 2.208179 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778319999998 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +125.0242 2.553671 +149.0608 1.322242 +151.0037 4.217371 +164.0116 6.102655 +174.0327 1.235061 +199.0404 1.304079 +201.0196 1.351302 +217.0507 1.311344 +242.0584 7.076174 +257.0819 8.714447 +258.0532 3.636165 +283.0612 2.390207 +286.0482 24.025573 +287.0511 3.723346 +301.0717 100 +302.0749 20.10607 +303.0771 3.142141 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754320000001 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +77.0377 1.651743 +91.0542 100 +92.0577 11.701295 +95.0492 3.607754 +102.0462 2.008172 +103.0543 64.791793 +104.0573 5.607233 +105.0448 14.170216 +119.049 1.660436 +129.0451 2.26028 +147.0443 36.703469 +148.0476 3.677302 + +# SampleName = Artemisinin +# InChI = InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 +# InChIKey = BLUAFEHZUWYNDE-NNWCWBAJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798040000066 +# MSLevel = MS2 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000000001000001000000000000000010000000010011001001000100110101001100111001000010011010111011010110101100111000000000000000000000000000 +95.0866 4.31298 +99.0454 4.122801 +105.071 7.804116 +107.0862 6.581539 +109.0652 3.973375 +111.081 3.090403 +113.0598 2.811927 +119.0861 12.076343 +121.1019 16.273857 +123.0812 23.58215 +125.0969 6.608707 +131.0861 13.414386 +133.1018 19.608775 +135.1174 10.167765 +137.0971 4.958229 +139.0764 6.038172 +141.0551 4.462406 +143.0852 6.880391 +145.1015 26.360117 +146.1053 2.995313 +147.081 9.617605 +149.0965 31.787 +150.0999 2.852679 +151.112 16.837601 +153.0551 2.404401 +157.0878 4.80201 +159.1172 35.835088 +160.1208 4.543911 +161.0962 43.000747 +162.0993 4.523535 +163.1119 28.947905 +164.1154 2.9206 +165.0908 11.662025 +167.1065 11.594104 +169.0863 3.722068 +171.0803 7.892413 +173.0961 39.998642 +174.1004 5.569517 +175.1113 4.231475 +177.1273 42.097399 +178.1305 4.014128 +179.1064 25.796373 +180.11 3.090403 +181.1221 24.383617 +182.1255 3.1787 +183.1163 7.94675 +185.1319 1.949331 +187.1117 21.463017 +188.1154 2.560619 +189.0909 42.94641 +190.0943 5.739319 +191.1429 44.454255 +192.1461 6.146845 +193.1206 1.664063 +195.1014 15.125993 +196.1051 2.105549 +201.1272 68.077158 +202.1306 8.836514 +203.1421 6.133261 +205.122 40.399375 +206.1258 5.195952 +207.1014 34.279698 +208.1048 3.708483 +209.1532 10.582082 +211.1116 8.048631 +219.1377 100 +220.1411 13.529851 +221.1498 1.161448 +223.1327 14.827141 +224.1356 1.901786 +225.1108 1.42634 +229.122 29.593154 +230.1251 4.170346 +235.1336 2.282144 +237.1483 19.466141 +238.1515 2.635332 +247.1326 57.501868 +248.1355 7.219996 +249.138 1.263329 +265.143 35.108334 +266.1466 5.073694 +283.1549 1.378795 + +# SampleName = N,N-Diethyl-4-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3 +# InChIKey = HCJXEOFLVIFFDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +100.0758 1.738365 +135.0442 100 +136.0475 6.886048 +208.1331 13.616673 +209.1363 1.626011 + +# SampleName = Casticin +# InChI = InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 +# InChIKey = PJQLSMYMOKWUJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.273535999957 +# MSLevel = MS2 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +151.039 2.236883 +183.0284 1.326939 +217.0495 2.44687 +243.0649 1.172055 +261.0754 1.157163 +269.0445 1.463952 +271.06 9.805352 +272.0635 1.404381 +274.047 1.708192 +283.0599 7.769521 +284.0667 3.700835 +285.0747 3.411917 +289.0704 2.643454 +296.0677 1.411828 +297.0755 3.749981 +299.0551 49.972449 +300.0588 6.783624 +301.0657 1.410339 +302.042 4.107406 +311.0549 15.577762 +312.06 3.702325 +313.0702 5.662204 +314.0781 8.743503 +315.0821 1.507141 +316.0577 1.265879 +317.0657 100 +318.069 12.576884 +319.0709 1.872012 +325.0707 6.834259 +326.0742 1.201841 +327.0499 20.542988 +328.0539 3.268947 +329.0648 2.980029 +330.0726 2.796849 +331.0808 3.468509 +341.0657 8.725632 +342.0732 21.932477 +343.079 6.808942 +344.0528 3.818488 +345.0605 29.484564 +346.0638 4.292076 +359.0763 54.694923 +360.0818 15.961994 +361.085 2.403681 +375.1074 7.922915 +376.1111 1.50863 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2720079999726 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +120.0451 88.073095 +121.0487 8.786099 +132.0449 7.448197 +136.0637 4.046337 +137.0715 100 +138.0744 7.456355 +147.092 1.753957 +148.0999 6.134769 +149.0713 17.278512 +150.0754 1.297112 +163.086 1.827378 +188.1071 3.516071 +205.1337 5.229238 +324.1708 19.85642 +325.1743 4.992658 + +# SampleName = N,N-Diethyl-4-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3 +# InChIKey = HCJXEOFLVIFFDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +105.0448 1.132045 +107.0491 1.299646 +125.0599 1.995781 +135.0444 100 +136.0476 6.521755 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2753839999677 +# MSLevel = MS2 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +91.0544 35.067481 +92.0582 3.747267 +103.0544 18.638317 +104.0614 3.890523 +105.07 20.048255 +106.0662 2.420267 +115.0545 13.217221 +116.0577 1.31946 +117.0582 30.46822 +118.0652 31.12418 +119.0859 3.370278 +120.0808 2.714318 +123.0266 82.168439 +124.0297 5.255221 +125.0225 3.068687 +127.0544 2.254392 +128.0623 30.860288 +129.0698 21.299857 +130.0655 30.897987 +131.0727 17.243459 +132.0808 15.735505 +133.0843 1.440097 +135.0266 8.022318 +144.081 13.993817 +145.0771 4.599261 +146.0966 12.727136 +147.1 1.64367 +148.0217 2.450426 +150.0374 10.321948 +155.0606 11.369977 +156.0636 1.183744 +178.0685 100 +179.0715 9.688607 +180.0644 3.754807 +188.0529 2.005579 +205.0793 21.224459 +206.0821 2.616301 +207.075 1.093267 + +# SampleName = UMBELLIFERONE +# InChI = InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H +# InChIKey = ORHBXUUXSCNDEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800519999703 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000010000000011010001000000010000000001001100000000010100011110001010100101001111000000000000000000000000000 +77.0374 5.685847 +79.0524 2.290701 +91.0542 4.94955 +95.0493 12.844287 +105.0448 50.013635 +106.048 3.763294 +107.0492 100 +108.0527 11.358058 +119.0495 1.704391 +135.0441 2.167985 +163.0392 2.781565 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754320000001 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +77.0373 2.953953 +91.0541 100 +92.0573 10.964379 +95.0489 3.996525 +101.0385 2.32841 +102.0461 3.475239 +103.0544 14.404865 +105.0448 21.112076 +129.0448 6.967854 +147.0442 3.631625 + +# SampleName = Lapachol +# InChI = InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3 +# InChIKey = CIEYTVIYYGTCCI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000001010100000000000011000000001010001000000100010000000001100000000100100011110011010110101101111000000000000000000000000000 +103.0543 8.478365 +105.0337 10.523519 +131.0492 11.164134 +145.0648 1.465694 +155.0494 8.564583 +159.0443 100 +160.0476 8.200666 +173.0598 1.106789 +178.0776 1.285239 +179.085 1.538878 +181.0647 1.094759 +183.044 3.529895 +187.0389 10.780166 +188.0424 1.284236 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +85.0271 1.866225 +127.0395 1.263515 +129.0551 2.47835 +303.0495 100 +304.0528 16.311924 +305.0549 2.633801 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10) +# InChIKey = JFZSDNLQDTYVEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2767479999811 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010001000001011110010000000010111110010001000010000001011110100100010001010000111000101100101010011111000000000000000000000000000 +81.0451 1.33386 +94.0402 9.572755 +109.04 3.733638 +110.0351 39.791795 +111.0379 1.691118 +119.0355 1.560807 +120.0195 7.764503 +137.0461 100 +138.0486 5.732232 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.0551 4.970357 +147.0655 4.174925 +303.0499 100 +304.0531 16.622342 +305.055 2.327731 +449.1079 1.095904 +465.1028 32.183745 +466.106 7.219856 +467.1085 1.633258 +611.1599 1.666037 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.0554 4.656199 +145.0503 1.818348 +147.0658 1.941247 +303.0501 100 +304.0533 15.90463 +305.0555 2.654248 +465.1037 1.564729 + +# SampleName = Allopurinol +# InChI = InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10) +# InChIKey = JFZSDNLQDTYVEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2767479999811 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010001000001011110010000000010111110010001000010000001011110100100010001010000111000101100101010011111000000000000000000000000000 +137.0454 100 +138.0482 5.485028 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2720079999726 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +108.0686 1.378281 +119.061 1.447195 +120.0447 100 +121.0474 7.580543 +130.04 1.676908 +132.0449 4.772297 +136.0636 2.463677 +137.0712 31.987595 +138.0742 2.119106 +147.0917 4.295641 +148.0995 4.864182 +149.0713 9.073681 +150.0752 1.108367 +163.0866 1.849193 + +# SampleName = Primaquine +# InChI = InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 +# InChIKey = INDBQLZJXZLFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782920000236 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100101000001101000110110011001001110110100110011100010101011000111101111111011110111111000000000000000000000000000 +86.0957 10.694495 +132.0681 1.516588 +160.0631 3.0751 +174.0785 8.807875 +175.0864 100 +176.0895 8.758658 +187.0863 16.131972 +188.0897 1.813708 +201.1018 2.174626 +241.1332 11.47284 +242.1365 1.609552 +243.1488 14.894276 +244.1522 2.424353 + +# SampleName = Oxamniquine +# InChI = InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3 +# InChIKey = XCGYUJZMCCFSRP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2775319999892 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001010000001000000110011000110100000001100100110111011000101100010110110101011110101111100101111111101011111111111000000000000000000000000000 +145.0887 1.3757 +160.0995 1.493144 +173.0835 1.182972 +174.091 1.470559 +176.0944 1.613098 +187.0865 1.743089 +191.0815 2.057277 +193.0607 1.11371 +204.0892 2.798579 +221.0921 100 +222.0952 9.556122 +280.1657 16.770894 +281.1686 2.240971 + +# SampleName = Thioinosinic acid +# InChI = InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 +# InChIKey = ZKRFOXLVOKTUTA-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2723859999542 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100011000001001010010110001001001010111010100111110011110011001100110100001001110111100111100011110111010101011011111011111000000000000000000000000000 +97.0285 1.716921 +153.0232 100 +154.0253 5.626109 +155.019 4.593828 +213.0154 1.30188 +365.0316 32.004257 +366.0342 3.550905 +367.0291 1.553742 + +# SampleName = Thioinosinic acid +# InChI = InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 +# InChIKey = ZKRFOXLVOKTUTA-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2723859999542 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100011000001001010010110001001001010111010100111110011110011001100110100001001110111100111100011110111010101011011111011111000000000000000000000000000 +97.0281 5.37384 +153.0231 100 +154.0251 5.198295 +155.0189 4.345645 + +# SampleName = Thioinosinic acid +# InChI = InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 +# InChIKey = ZKRFOXLVOKTUTA-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2723859999542 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100011000001001010010110001001001010111010100111110011110011001100110100001001110111100111100011110111010101011011111011111000000000000000000000000000 +97.0287 5.22869 +119.0357 5.317756 +126.0126 1.618903 +153.0234 100 +154.0254 4.85147 +155.0192 3.732907 + +# SampleName = Hycanthone +# InChI = InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 +# InChIKey = MFZWMTSUNYWVBU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2750080000219 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000000000101100110100100000110110011001101101010100010011101010101011100111101111111111111111111000000000000000000000000000 +100.1122 100 +101.1153 4.813294 +253.055 3.566312 +254.063 36.041039 +255.0661 5.28671 +256.0598 1.503472 +266.0631 7.743837 +267.0659 1.176037 +284.0736 14.089253 +285.0768 2.167892 + +# SampleName = Paclitaxel +# InChI = InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 +# InChIKey = RCINICONZNJXQF-VAZQATRQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2713120000572 +# MSLevel = MS2 +# NumPeaks = 145 +# MolecularFingerPrint = 000000010010000000000000010000000000000000000000010000001000000001000001010101000000000010010010101010011001110100011010001011101011000111111011110011011111111111111000000000000000000000000000 +91.0542 1.911449 +93.0698 1.191844 +105.0339 77.554845 +106.0372 6.806257 +107.0857 2.21878 +109.0651 1.816501 +118.0654 8.585278 +119.0858 4.987257 +121.0651 7.373445 +122.0604 69.761631 +123.0641 5.137175 +125.06 1.129379 +131.0856 1.993903 +133.065 12.408176 +134.0686 1.411724 +135.0806 4.609965 +136.076 5.621908 +137.06 2.468642 +139.0756 2.333716 +143.0856 3.10829 +145.1014 3.168257 +147.0805 5.786817 +149.0962 11.661086 +150.0998 1.371746 +151.0754 7.310979 +155.0858 1.221828 +157.1013 3.647994 +159.0806 9.099995 +160.0854 1.304283 +161.0962 13.100295 +162.0999 1.359252 +163.0756 2.656039 +165.0547 2.348708 +167.0703 6.733796 +169.1011 3.445605 +171.0805 2.933387 +173.0962 4.859827 +175.0754 5.364549 +177.0546 10.286842 +178.0581 1.324272 +179.0702 2.983359 +181.1009 2.586078 +183.1167 4.482535 +185.0959 4.140223 +187.1117 3.72795 +189.0909 3.608016 +191.0702 1.669082 +193.1011 2.985858 +194.1073 1.124382 +195.1165 6.29154 +196.1219 1.544151 +197.0961 4.779871 +199.1116 4.512518 +201.1272 1.916446 +203.1065 1.831493 +205.1219 1.114387 +206.1086 2.556094 +207.1163 3.475588 +208.1229 1.409225 +209.1323 8.068063 +210.0918 4.552496 +211.1117 7.968118 +212.1163 1.516666 +213.1272 4.572485 +215.1064 2.506122 +217.1222 1.321773 +219.1163 1.639098 +220.1241 2.288741 +221.1323 9.38234 +222.1365 1.971416 +223.1116 7.433412 +224.1175 2.50862 +225.1272 7.058618 +226.1314 1.276798 +227.1428 3.533057 +229.1223 3.195742 +230.1089 1.139373 +231.1022 1.301784 +233.1317 2.383689 +234.1036 1.356754 +235.148 10.731598 +236.1514 2.098846 +237.1273 12.683024 +238.1326 3.105792 +239.143 14.044775 +240.1019 100 +241.1053 15.843786 +242.1078 1.559142 +243.1023 1.444206 +245.1323 4.117735 +247.1124 1.481685 +248.1193 3.425616 +249.1269 6.898706 +250.1318 1.734046 +251.1428 6.319025 +252.1466 1.379241 +253.1587 10.546699 +254.1619 2.203788 +255.1378 6.201589 +256.1422 1.321773 +257.1533 3.0908 +261.1273 1.796512 +263.1429 17.907651 +264.1466 4.010294 +265.1224 4.644945 +266.1288 2.43616 +267.1378 11.171356 +268.097 8.332917 +269.0812 5.829294 +269.1171 3.255709 +270.0844 1.07191 +271.1693 3.260707 +273.1276 2.543601 +276.1145 1.374244 +279.138 4.884813 +280.1422 1.23682 +281.1537 23.007346 +282.157 4.352606 +283.1329 3.770426 +284.1384 1.249313 +285.1484 4.829844 +286.1074 54.205187 +287.1108 8.762681 +288.1139 1.166858 +291.138 11.438709 +292.1416 2.661036 +297.1487 4.732397 +299.1641 10.864025 +300.1678 2.396182 +309.1486 26.278047 +310.152 5.669382 +315.159 2.003898 +327.1593 26.442956 +328.1626 5.911749 +345.1698 6.968667 +346.1733 1.614112 +351.1589 1.07191 +359.1854 1.139373 +369.1697 3.165759 +387.1805 4.58248 +388.1837 1.209335 +431.1852 1.119384 +449.196 2.051372 +509.2172 6.583879 +510.2207 2.258758 + +# SampleName = Cochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +# InChIKey = MERDNJKHMKQNFC-PGCPQKQNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743680000258 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000011100000011010001001000101110101001001111011000110111010111011010110101100111000000000000000000000000000 +437.2687 2.862754 +455.2793 36.385362 +456.2826 9.681306 +457.2854 1.447852 +473.2898 2.192082 +497.2896 13.033001 +498.293 3.671221 +515.3004 100 +516.3037 29.074207 +517.3064 5.306795 +533.3106 8.863519 +534.3141 2.645742 + +# SampleName = N,N-Diethyl-2,4-dimethoxybenzamide +# InChI = InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)11-8-7-10(16-3)9-12(11)17-4/h7-9H,5-6H2,1-4H3 +# InChIKey = FUTVQQSUNQOZSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794679999504 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110010011000100100000000010111011000010001100000000001001011010111011111111111111000000000000000000000000000 +92.0258 5.159865 +94.0413 3.250005 +95.049 2.260609 +105.045 6.114794 +107.013 28.023437 +108.0168 1.615879 +109.065 3.643331 +120.0208 2.023397 +122.0365 100 +123.0399 5.987065 +125.06 2.041644 +135.0443 17.557732 +136.0477 1.269185 +137.0599 1.58344 +150.0311 15.718833 +151.0379 4.227237 +165.0546 56.555765 +166.0579 4.5273 +168.0417 6.889281 + +# SampleName = PYRIMETHAMINE +# InChI = InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) +# InChIKey = WKSAUQYGYAYLPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2800959999881 +# MSLevel = MS2 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000001000100000000000010000101000010010000000010000000000001111010001001000100000011000100110001101000011110000000010110010000101100101100011010111101000000000000000000000000000 +110.9999 1.643481 +115.0545 4.596907 +117.0577 6.617126 +125.0155 4.208071 +127.0545 7.45874 +128.0624 49.458222 +129.066 4.672946 +130.0656 3.556554 +138.0108 1.083557 +139.0061 11.414499 +140.0498 5.635531 +141.003 3.394107 +142.0528 3.502981 +144.0809 1.443014 +145.0652 5.058325 +149.0155 3.649875 +150.0108 3.909099 +151.0145 1.729889 +152.0263 3.114145 +153.0575 3.993779 +154.0654 22.792707 +155.0611 31.630519 +156.0679 11.566577 +157.0741 1.781733 +161.0029 6.147066 +162.0097 1.722976 +163.0311 12.931824 +164.0271 2.873931 +165.0274 4.202886 +169.0761 2.369308 +171.0915 1.263285 +174.0105 3.435583 +176.0089 1.05245 +177.0215 53.709496 +178.0247 4.596907 +179.0186 15.140413 +180.0571 2.67692 +181.0634 5.035859 +182.0701 1.527694 +188.0261 1.13713 +189.0215 6.001901 +190.0417 7.422449 +191.0384 2.709755 +192.0402 2.956882 +196.0869 5.117083 +197.0826 5.312365 +198.09 100 +199.0932 10.360321 +207.0683 1.209712 +213.1133 2.243152 +216.0322 7.491575 +217.0366 1.218353 +218.0293 2.222414 +233.0588 73.299922 +234.0617 7.58144 +235.0559 21.584723 +236.0588 2.130822 +249.0901 2.025404 + +# SampleName = 2-Thiophenecarboxylic acid +# InChI = InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) +# InChIKey = QERYCTSHXKAMIS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2763679999923 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000000000000000000001010000100000001000000000000000000000000001001000000000010100001000001000100101001011000000000000000000000000000 +82.9954 11.020074 +85.0108 75.365287 +86.0138 3.523146 +87.0067 4.574628 +91.054 3.127134 +103.0542 3.905503 +104.0614 2.417042 +106.0652 4.274205 +110.9901 100 +111.9928 6.404479 +112.9858 4.492694 +115.0544 2.935955 +117.0697 4.315171 +118.0649 1.829851 +119.0729 2.403387 + +# SampleName = Cochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +# InChIKey = MERDNJKHMKQNFC-PGCPQKQNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743680000258 +# MSLevel = MS2 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000011100000011010001001000101110101001001111011000110111010111011010110101100111000000000000000000000000000 +97.1008 1.987941 +99.0805 2.830063 +107.0855 3.936947 +109.1012 4.296267 +119.0858 2.949094 +121.101 2.140346 +125.0961 28.884662 +126.0995 2.363948 +127.1118 7.911716 +131.0856 1.841098 +133.101 3.81569 +135.0804 1.734303 +137.0957 1.776576 +143.1067 55.027144 +144.1097 3.685534 +145.1011 7.037334 +147.1167 2.471855 +149.0961 1.854448 +151.1116 2.293864 +155.1065 1.212566 +159.1166 1.732078 +161.1323 2.786677 +163.1115 2.104748 +165.0542 7.658079 +175.1476 1.433943 +177.0543 65.869043 +178.0577 6.575669 +179.0336 4.250656 +187.1477 5.872603 +191.0698 2.715481 +199.1473 1.194767 +201.054 1.991278 +201.1266 2.011302 +203.1423 8.213189 +204.1494 4.882526 +205.1579 15.501936 +206.1613 2.31055 +211.0747 1.745428 +215.1059 3.872425 +217.0853 7.280959 +217.158 4.545455 +221.1166 1.687581 +222.1607 10.3146 +223.1666 2.980243 +229.0849 5.068304 +231.1007 1.7966 +233.1166 100 +234.1199 13.261469 +235.1312 5.180661 +241.0852 2.054688 +243.1009 4.405286 +249.1116 4.17056 +251.127 2.557513 +255.1007 2.952432 +257.1164 3.97922 +259.1319 2.197081 +267.1372 2.954657 +269.1169 1.096872 +271.1324 2.56975 +273.1472 1.324923 +277.1212 1.080185 +281.1163 2.142571 +282.1227 1.235928 +283.1319 2.656521 +285.1475 4.010368 +287.1631 1.736528 +295.1321 5.092778 +297.1475 2.539714 +299.1633 4.397499 +309.1479 1.86446 +311.1631 2.560851 +313.1785 1.781026 +333.1842 1.235928 +339.1943 1.942331 +349.179 1.115783 +351.1948 6.370979 +352.1984 1.45063 +353.1752 1.795488 +363.1945 2.125884 +365.21 1.502915 +367.1896 6.619054 +368.1934 1.649757 +369.2045 2.154808 +381.2052 16.28176 +382.2087 4.126062 +383.1846 13.024518 +384.1883 3.295065 +385.1995 3.890224 +387.2159 15.001335 +388.2192 3.30174 +399.2159 18.673519 +400.2191 4.42531 +419.2568 2.082499 +437.2678 11.550527 +438.2709 3.51088 +455.2784 21.918524 +456.2819 6.278645 +457.2841 1.239265 + +# SampleName = N,N-Diethyl-4-hydroxybenzamide +# InChI = InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3 +# InChIKey = WLRVSRJKZYZCJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747199999981 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010111011000010001100000000001100011000111011111111111111000000000000000000000000000 +93.0333 3.715537 +111.0443 7.924081 +120.0447 2.831087 +121.029 100 +122.0326 6.070544 + +# SampleName = Casticin +# InChI = InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 +# InChIKey = PJQLSMYMOKWUJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.273535999957 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +299.0548 5.495793 +311.0549 8.005266 +312.0593 1.48433 +314.0782 4.770085 +317.0655 16.622246 +318.069 2.413943 +325.0705 3.329105 +327.0498 4.581433 +330.073 1.307719 +331.0805 1.029157 +341.0656 2.743883 +342.0734 35.08686 +343.0777 6.828399 +345.0606 12.663766 +346.0639 2.006936 +359.0763 27.576906 +360.0836 30.928489 +361.0868 4.599094 +375.1078 100 +376.111 16.482564 +377.1132 2.703744 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-FGVBSWQGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793240000237 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +277.1699 3.723386 +295.1808 100 +296.1839 15.436876 +297.1869 1.53542 + +# SampleName = Cochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +# InChIKey = MERDNJKHMKQNFC-PGCPQKQNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743680000258 +# MSLevel = MS2 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000011100000011010001001000101110101001001111011000110111010111011010110101100111000000000000000000000000000 +109.1019 1.556879 +125.0967 6.75672 +127.1123 4.161319 +143.1072 22.915725 +144.1106 1.891303 +145.1019 1.471917 +165.0548 1.328205 +177.0548 13.414017 +178.0585 1.2916 +187.1483 1.710985 +203.1432 3.11421 +204.1499 1.644553 +205.1587 7.553915 +206.1623 1.021349 +215.107 1.201215 +217.1588 2.152063 +222.1614 4.02529 +223.1679 1.691553 +233.1174 34.644516 +234.1208 4.812542 +235.1327 3.790741 +249.1123 2.216237 +251.1278 1.142917 +257.1174 1.250023 +285.1489 1.3856 +295.1332 1.163253 +299.1647 2.015582 +311.1647 1.163705 +313.1804 1.175455 +351.196 2.483776 +353.1757 1.250023 +363.196 1.057051 +367.1913 5.089571 +368.1948 1.224715 +369.2057 1.177263 +381.2066 8.317215 +382.21 1.997957 +383.1861 1.951861 +385.2016 3.845424 +387.2173 9.020409 +388.2206 2.244256 +399.2175 22.297493 +400.2208 5.616967 +401.224 1.04982 +403.2125 1.478244 +419.259 2.515411 +437.2694 17.218768 +438.2729 4.713118 +455.2802 100 +456.2835 26.975813 +457.2864 4.759667 +473.2908 1.235561 +497.2907 3.024277 +515.3013 1.598908 + +# SampleName = Casticin +# InChI = InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 +# InChIKey = PJQLSMYMOKWUJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.273535999957 +# MSLevel = MS2 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +136.0157 2.274042 +137.0598 1.997274 +148.0518 1.392102 +149.0597 1.896067 +151.0391 8.798744 +153.0182 1.929114 +161.0596 2.036517 +163.0388 1.286765 +175.0388 1.474719 +177.0546 2.325677 +179.0334 1.367317 +181.0129 1.195886 +182.0207 1.850628 +183.0285 3.265449 +185.0597 1.943572 +189.0542 1.670935 +197.059 1.359055 +200.0463 1.675066 +201.0545 3.792135 +203.0336 2.100545 +211.0391 1.443738 +212.0464 4.382849 +213.0534 2.579726 +215.0699 2.823447 +217.0493 9.843853 +218.0545 1.491243 +225.0543 1.939442 +226.0619 3.397637 +227.069 1.76388 +228.0416 6.126074 +229.0487 4.651355 +233.0802 1.276438 +239.0337 1.323942 +240.0413 2.333939 +241.0492 5.764623 +242.0564 3.455469 +243.0648 6.34501 +245.0439 1.588318 +246.0519 2.585922 +253.0494 2.691259 +254.0566 2.408295 +255.0644 1.945638 +256.0365 18.555849 +257.0429 6.495787 +258.0495 1.449934 +259.0236 7.732981 +260.027 1.142184 +261.0755 7.057584 +269.0443 9.432832 +270.0507 3.72191 +271.06 40.823282 +272.0634 6.055849 +273.0392 2.228602 +274.047 25.179693 +275.0509 3.618638 +281.0442 1.935311 +282.0516 1.815516 +283.0599 18.719019 +284.0315 24.966953 +285.075 6.314028 +286.046 2.461996 +287.0188 3.901603 +288.0618 1.778338 +289.0705 7.780486 +290.074 1.051305 +297.0755 8.034534 +298.0464 4.791804 +299.055 62.357485 +300.0589 9.856246 +301.0343 3.486451 +302.042 24.599306 +303.0455 3.883014 +311.0548 7.100958 +312.0265 9.573282 +313.0704 9.098232 +314.0762 2.6231 +315.0493 1.943572 +316.0576 6.731246 +317.0656 100 +318.0688 13.664904 +319.0705 2.183163 +325.0709 2.951504 +326.0418 2.536352 +327.0498 12.80775 +328.055 3.376983 +329.065 4.19696 +330.0368 5.496117 +331.0808 2.569399 +341.0656 5.667548 +342.072 2.400033 +343.0803 2.179032 +344.0526 13.38194 +345.0598 13.229098 +346.063 2.07576 +359.0761 21.001322 +360.08 4.025529 + +# SampleName = Colchicine +# InChI = InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 +# InChIKey = IAKHMKGGTNLKSZ-INIZCTEOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2735200000125 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000101000000000010111000001010001001011110001110000001100000100000111011011011010111111111111000000000000000000000000000 +341.1381 2.195539 +358.1647 3.632215 +382.1645 1.616963 +400.1755 100 +401.1786 18.49597 +402.1811 2.70537 + +# SampleName = Etoposide +# InChI = InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 +# InChIKey = VJJPUSNTGOMMGY-MRVIYFEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2770839999521 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000001001000010001000001000000000010000010101001010010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +185.0596 1.840458 +189.0758 1.058642 +229.0496 100 +230.0528 11.62289 +231.0552 1.279778 +247.0601 7.110957 +383.1128 4.962315 +435.129 47.650227 +436.1323 9.104967 +437.1347 1.760978 +589.1918 20.763001 +590.1952 5.90363 +591.1976 1.450631 + +# SampleName = Etoposide +# InChI = InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 +# InChIKey = VJJPUSNTGOMMGY-MRVIYFEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2770839999521 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000001001000010001000001000000000010000010101001010010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +127.0392 1.363317 +185.0596 64.096178 +186.0629 6.73802 +199.0388 1.707235 +217.0493 1.972091 +229.0494 100 +230.0526 11.479736 +231.055 1.271408 +247.0598 9.792266 +248.0632 1.211618 +299.0912 1.790744 +383.1125 1.808533 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-FGVBSWQGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793240000237 +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +110.0966 1.035081 +130.0654 4.232404 +134.0966 2.163064 +136.1122 1.526724 +142.0652 2.675261 +143.0727 1.389426 +144.0807 1.694441 +154.0653 2.082494 +156.081 4.24227 +166.1228 1.217597 +168.0808 4.335172 +169.0774 1.293235 +172.0757 1.315432 +180.0808 1.636891 +184.0758 1.16498 +194.0962 1.062212 +196.1121 1.623737 +197.1075 1.800498 +222.1157 1.08441 +223.1228 1.980548 +234.1275 2.647308 +235.1238 1.664844 +236.1308 1.340919 +248.143 1.384493 +277.17 28.807149 +278.1733 4.87861 +295.1807 100 +296.1839 16.259568 +297.187 1.809542 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2757359999969 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +91.0543 3.341742 +105.0699 7.743356 +117.0699 10.078462 +129.07 1.248011 +155.0856 4.723447 +178.0777 1.380495 +179.0852 2.713199 +191.0855 9.44508 +192.0896 1.269789 +193.1007 1.031439 +205.101 3.172961 +207.1167 1.090724 +218.109 3.159652 +233.1327 56.331101 +234.136 9.091789 +278.1908 100 +279.1939 16.050525 +280.1971 1.713218 + +# SampleName = Amitriptyline +# InChI = InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +# InChIKey = KRMDCWKBEZIMAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2757359999969 +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000000000000010100000000110000001000001110001000001100110100010010000000000001000001101111001011010111101000000000000000000000000000 +84.08 2.688346 +91.0543 18.894726 +92.0575 1.376456 +103.0541 1.209169 +105.07 61.679336 +106.0733 4.375899 +115.0542 3.560004 +117.07 79.546855 +118.0734 6.160303 +129.0699 19.575617 +130.0732 1.664074 +141.0698 7.255011 +142.0754 1.144601 +153.0696 1.341238 +155.0856 43.5917 +156.0888 4.522643 +178.0775 20.165527 +179.0852 31.042174 +180.0887 3.697943 +190.0774 1.141666 +191.0854 100 +192.0905 16.505738 +193.1006 15.000147 +194.1045 2.039738 +203.0853 9.99912 +204.093 22.67778 +205.1008 54.157251 +206.1043 7.146421 +207.1162 5.188859 +216.0931 1.323629 +217.1008 2.902591 +218.1089 64.86661 +219.1122 9.382796 +231.1167 4.645907 +232.1217 1.291345 +233.1324 99.286825 +234.1358 14.603939 +235.1392 1.405805 +278.1903 19.995304 +279.1934 3.879905 + +# SampleName = Brefeldin-A +# InChI = InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 +# InChIKey = KQNZDYYTLMIZCT-XPABHHOTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752479999849 +# MSLevel = MS2 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000000100000000000001100001001010011001000100110100001001111011000010110010011001010110101100011000000000000000000000000000 +81.0695 9.981851 +91.0546 17.906836 +93.0704 19.056261 +95.0855 43.859649 +99.0081 13.8536 +101.024 18.390805 +105.0701 51.724138 +106.0737 5.68663 +107.0858 32.062916 +109.1015 20.326679 +111.0448 9.316394 +113.0605 14.700544 +115.0545 5.68663 +117.0704 77.22323 +118.0738 9.195402 +119.0858 66.545675 +120.0886 5.021174 +121.1011 34.482759 +123.0442 9.497883 +123.1177 15.426497 +128.0624 9.013914 +129.0699 58.257713 +130.0749 9.860859 +131.0858 100 +132.0901 10.102843 +133.1017 50.211736 +134.108 8.529946 +135.0807 10.586812 +137.0609 7.138536 +139.0387 15.486993 +141.0551 7.803993 +142.0782 8.892922 +143.0857 91.349062 +144.0907 13.188143 +145.1012 49.485783 +146.1054 7.07804 +147.0805 25.771325 +149.0597 30.490018 +149.1323 6.473079 +150.0636 4.476709 +151.0754 24.258923 +152.0795 3.69026 +153.0698 3.629764 +154.8533 3.266788 +155.085 6.412583 +157.1009 60.254083 +158.1058 8.953418 +159.1169 56.079855 +160.1241 29.280097 +161.0599 18.451301 +163.1482 53.901996 +164.1514 3.871748 +165.0905 4.900181 +167.0702 9.07441 +169.1008 3.448276 +170.1076 8.106473 +171.1163 24.258923 +173.1321 13.914096 +175.0751 23.593466 +175.1466 4.355717 +176.0778 3.327284 +177.0911 5.263158 +181.1011 9.013914 +183.1163 6.957048 +184.1238 3.448276 +185.1317 34.966727 +186.1356 6.231095 +189.0909 18.935269 +189.1634 8.590442 +190.0957 5.142166 +191.0696 3.448276 +197.1315 3.024803 +199.1472 50.393224 +200.1518 8.590442 +201.1268 3.448276 +203.1059 7.743497 +217.1581 10.889292 +227.1418 5.868119 +245.1537 8.106473 +949.7478 3.38778 +971.3426 3.085299 +998.5657 3.024803 + +# SampleName = Senecionine +# InChI = InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 +# InChIKey = HKODIGSRFALUTA-XKLVTHTNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788999999602 +# MSLevel = MS2 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001000100000010110001100011101110001001101100110101111001111001000111111010011111011111111110011000000000000000000000000000 +91.0544 2.55692 +93.0697 4.198089 +94.0652 18.771098 +95.0696 1.328737 +96.0806 5.824894 +103.0543 2.862171 +105.0697 1.572937 +106.0656 1.052216 +107.0857 6.047547 +108.081 8.27767 +109.0651 2.844215 +110.0967 4.916326 +118.0652 4.884005 +120.0811 77.210371 +121.0857 6.977663 +122.0965 11.132658 +123.1006 1.149178 +125.0963 12.371615 +135.0808 5.02047 +136.0764 1.971558 +137.0964 1.256913 +138.0916 97.658551 +139.0951 6.715507 +140.107 3.447533 +153.0912 20.214753 +154.0934 1.720175 +156.1023 3.831789 +220.1331 5.738706 +238.1438 1.40056 +248.1644 1.432881 +290.1752 2.560511 +292.1901 1.544207 +308.1857 47.547224 +309.1889 8.108885 +310.1912 1.080945 +336.1808 100 +337.1838 17.790706 +338.1866 2.635926 + +# SampleName = Paclitaxel +# InChI = InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 +# InChIKey = RCINICONZNJXQF-VAZQATRQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2713120000572 +# MSLevel = MS2 +# NumPeaks = 112 +# MolecularFingerPrint = 000000010010000000000000010000000000000000000000010000001000000001000001010101000000000010010010101010011001110100011010001011101011000111111011110011011111111111111000000000000000000000000000 +105.0339 34.101734 +106.0371 2.220336 +118.0655 2.225532 +119.0859 2.069658 +121.0652 3.287206 +122.0605 40.090753 +123.0641 2.812657 +133.0652 7.022983 +135.081 2.43856 +136.0762 2.341572 +137.0602 1.117096 +139.0758 1.096313 +143.0859 1.378618 +145.1014 1.387277 +147.0808 2.422972 +149.0963 5.479832 +151.0756 4.492631 +157.1015 1.392473 +159.0807 4.781863 +161.0963 7.054158 +163.0756 1.238331 +165.0549 1.124024 +167.0705 4.083895 +169.1013 1.349175 +171.1168 1.167322 +173.0962 2.118152 +175.0755 2.821317 +177.0547 7.438646 +179.0702 1.71288 +183.1167 1.870486 +185.0958 1.466946 +187.1116 1.650531 +189.0911 1.938031 +193.0861 1.236599 +195.0652 3.633593 +197.11415 1.76657 +199.1118 1.827188 +203.1066 1.201961 +207.1165 1.446163 +209.1323 3.508893 +210.0917 2.280954 +211.1118 3.399782 +213.0761 1.671314 +213.1272 2.163183 +215.1065 1.437503 +221.1322 5.084951 +223.1117 3.744436 +225.1272 3.90897 +227.1425 1.475606 +229.1224 1.51544 +233.1319 1.027035 +235.148 5.784652 +236.1516 1.229671 +237.1273 7.173661 +238.1316 1.532759 +239.1429 8.637143 +240.1018 78.184589 +241.1053 10.585566 +245.1324 2.08871 +247.1477 1.108436 +248.1191 1.252187 +249.1271 4.392179 +251.1427 3.787734 +253.1585 6.238418 +254.1619 1.203692 +255.1379 3.526213 +257.1533 1.970938 +261.1271 1.285093 +263.143 13.612983 +264.1465 2.660247 +265.1225 3.1296 +266.1286 1.15693 +267.1377 8.155666 +268.0968 16.029027 +269.0812 5.121322 +271.1689 1.837579 +273.1272 1.624552 +279.1378 3.656108 +281.1536 19.524065 +282.1569 3.73924 +283.133 2.500909 +284.1386 1.134415 +285.1483 3.695942 +286.1075 100 +287.1107 15.244462 +288.1132 1.688633 +291.138 11.087826 +292.1412 2.138936 +297.1484 3.460399 +299.1641 9.605293 +300.1675 1.925908 +309.1486 32.508357 +310.152 6.487816 +315.1594 1.321464 +327.1593 35.338333 +328.1627 6.882696 +341.1747 1.049551 +345.1698 8.141811 +346.1732 1.681706 +351.1593 1.563934 +369.1699 5.665148 +370.173 1.295485 +387.1806 10.081574 +388.1841 2.228996 +405.1908 1.011448 +431.1855 1.920712 +449.1962 4.222449 +450.1996 1.189837 +491.2065 2.578846 +509.2173 28.604583 +510.2207 8.081193 +511.2231 1.610696 + +# SampleName = EUGENOL +# InChI = InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 +# InChIKey = RRAFCDWBNXTKKO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2756239999876 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000001000100000000000000001000001000000000000110000000000001100000000000100011000001010010101101111000000000000000000000000000 +81.0332 3.054281 +94.0406 2.611173 +103.0542 11.394208 +105.07 19.370154 +107.0493 1.867384 +109.0285 100 +110.0319 8.656433 +115.055 1.582529 +122.0364 8.244975 +124.0521 77.55974 +125.0557 7.358759 +131.0494 1.930685 +133.0649 2.389619 +135.0439 2.468745 +137.0599 11.615762 + +# SampleName = Isocochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1 +# InChIKey = LNHBZLVBPXKQDO-ZCWCYIRTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743680000258 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000000000011100000010010001001000111110101001001111011000110111011111011010110101101111000000000000000000000000000 +223.169 1.318772 +249.1118 5.155986 +403.2118 3.708506 +473.2899 100 +474.2932 26.658791 +475.2961 4.511007 +531.2951 2.613051 +532.2995 1.336541 +533.3106 7.016482 +534.3141 2.068446 + +# SampleName = Lapachol +# InChI = InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3 +# InChIKey = CIEYTVIYYGTCCI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000001010100000000000011000000001010001000000100010000000001100000000100100011110011010110101101111000000000000000000000000000 +159.0442 6.173265 +173.0598 1.418398 +183.0441 5.508154 +187.0391 100 +188.0424 10.277297 +197.0961 2.203598 +201.0546 12.387679 +202.0579 1.420917 +223.075 1.048892 +225.091 11.945112 +226.0944 1.733318 +243.1015 40.39789 +244.1049 5.732377 + +# SampleName = Cochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +# InChIKey = MERDNJKHMKQNFC-PGCPQKQNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743680000258 +# MSLevel = MS2 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000011100000011010001001000101110101001001111011000110111010111011010110101100111000000000000000000000000000 +85.0637 1.207563 +97.1017 3.702134 +99.0806 4.426407 +107.0859 9.67507 +109.1015 3.993433 +113.0967 1.214184 +119.0861 5.288385 +121.1018 3.259891 +123.0806 1.561093 +125.0966 27.780573 +126.1 2.392617 +127.0759 4.724326 +131.0861 3.286373 +133.1016 6.431068 +135.0809 3.751125 +136.0884 3.643875 +137.0962 3.093057 +143.107 32.695567 +144.1104 2.881203 +145.1016 8.110005 +146.1054 1.169165 +147.117 2.963296 +149.0962 3.265187 +151.1123 2.878555 +157.1014 1.464435 +159.1172 3.193687 +161.0965 4.65415 +163.1119 2.50384 +165.0549 15.192522 +166.0582 1.53726 +173.0963 1.584927 +175.1118 2.534294 +177.0548 100 +178.058 9.563847 +179.0339 7.967004 +187.1119 4.818336 +189.0549 2.037763 +189.1277 1.937133 +191.0703 5.982204 +193.0497 1.34262 +199.0755 1.202267 +201.0909 4.971929 +203.0703 5.522748 +203.143 7.772364 +204.0776 5.370478 +205.1582 5.982204 +211.0754 3.711403 +213.0913 1.379694 +215.1065 6.502569 +217.0859 21.137652 +218.0902 3.504846 +221.1173 1.326731 +222.1614 7.952439 +223.1665 1.705418 +225.0907 1.902706 +227.0708 1.24861 +228.0777 1.293629 +229.0858 10.208675 +230.0903 2.099995 +231.1011 3.032149 +233.1173 98.801705 +234.1207 14.123987 +235.1305 2.916954 +239.1064 1.317462 +241.0864 3.720672 +242.0923 1.510778 +243.1016 7.340713 +244.1057 1.302897 +245.1169 1.129442 +247.1331 1.101637 +249.1129 3.050686 +251.1282 1.377046 +253.1223 1.367777 +255.1016 3.267835 +257.1171 3.740533 +259.1328 2.109263 +265.1223 1.309518 +267.138 3.959006 +269.1171 1.910651 +271.133 3.05201 +273.1484 1.571686 +277.1224 2.086754 +281.1175 4.292675 +282.1245 3.488957 +283.1317 3.455855 +285.1485 3.392299 +287.164 2.630952 +293.1178 1.175785 +295.133 6.256289 +296.1376 1.505482 +297.1485 2.64022 +299.1643 3.033473 +309.1488 2.428367 +311.1644 2.240347 +313.1802 1.228748 +323.1641 1.173137 +338.1875 1.191674 +339.1949 1.326731 +351.1959 5.485673 +352.1994 1.484296 +363.1954 1.19035 +365.2116 1.141359 +366.1822 1.408824 +367.1902 3.220168 +369.2058 2.362163 +372.1937 2.224458 +381.2066 6.543615 +382.2098 1.73852 +383.1858 26.040729 +384.1894 6.2404 +385.1976 1.812669 +387.2167 6.03914 +388.2206 1.50813 +399.217 3.670356 +437.2692 2.866638 +455.2793 2.340978 + +# SampleName = Lapachol +# InChI = InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3 +# InChIKey = CIEYTVIYYGTCCI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000001010100000000000011000000001010001000000100010000000001100000000100100011110011010110101101111000000000000000000000000000 +95.0491 2.547135 +103.0545 64.382123 +104.0577 5.015493 +105.0339 52.746704 +106.0374 3.836458 +113.0388 5.443517 +115.0545 6.554278 +117.0699 2.232026 +127.0543 7.69655 +128.0613 2.730949 +129.0697 2.392206 +131.0493 35.607374 +132.053 3.10908 +133.0288 1.155402 +141.0698 2.922641 +143.0492 1.19479 +145.0647 4.282863 +149.0233 2.452602 +152.0618 3.621133 +153.0694 3.699911 +154.077 1.538785 +155.0495 18.664986 +156.0529 2.276666 +157.0649 1.147524 +159.0441 100 +160.0474 10.162281 +165.0698 4.193582 +171.0438 1.242057 +176.0619 1.045113 +178.0774 7.258022 +179.0839 2.379077 +181.0648 4.285489 +183.0439 1.859146 +187.0387 2.358069 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2768600001609 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +607.2662 1.212754 +609.2823 100 +610.2854 32.508375 +611.288 7.708101 +612.2906 1.184502 + +# SampleName = Isocochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1 +# InChIKey = LNHBZLVBPXKQDO-ZCWCYIRTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743680000258 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000000000011100000010010001001000111110101001001111011000110111011111011010110101101111000000000000000000000000000 +121.1017 3.964275 +165.0182 7.664878 +179.0338 100 +180.0371 8.199754 +189.1634 2.558447 +193.0491 1.456051 +205.1581 2.206886 +219.0648 1.249299 +223.1687 2.25962 +249.1116 29.519867 +250.1149 3.785983 +385.2008 1.619694 +403.2114 4.95074 +404.2144 1.199913 + +# SampleName = Lapachol +# InChI = InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3 +# InChIKey = CIEYTVIYYGTCCI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280307999963 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000001010100000000000011000000001010001000000100010000000001100000000100100011110011010110101101111000000000000000000000000000 +105.0338 2.267566 +131.0494 2.640809 +133.0286 1.530073 +155.0495 5.961776 +159.0444 99.107364 +160.0478 8.154019 +173.0599 2.765599 +179.0855 2.427206 +183.0441 11.907813 +184.0477 1.41765 +187.0392 100 +188.0424 10.367622 +197.0961 1.537943 +200.0469 1.063519 +201.0545 3.92018 +207.0804 1.260259 +210.0675 1.418775 +214.0623 1.191681 +225.0909 2.84317 +228.0779 1.03204 +243.1014 1.187184 + +# SampleName = Isocochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1 +# InChIKey = LNHBZLVBPXKQDO-ZCWCYIRTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743680000258 +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000000000011100000010010001001000111110101001001111011000110111011111011010110101101111000000000000000000000000000 +119.086 1.339035 +121.1015 5.584208 +143.1069 1.05395 +147.117 1.457388 +163.1479 1.26474 +165.0182 6.575094 +179.0338 100 +180.0371 8.244136 +181.0396 1.076411 +189.1634 7.889076 +190.1669 1.091098 +193.0491 1.139476 +197.0441 1.064317 +203.1425 1.030625 +205.1581 4.434366 +207.1738 3.71647 +223.1687 9.556391 +224.172 1.381366 +231.1011 1.20254 +233.1169 1.080731 +249.1118 98.743035 +250.115 12.548918 +251.1175 1.418513 +287.1276 1.019394 +367.1905 2.297957 +385.2008 5.725887 +386.2045 1.299296 +389.1958 2.652153 +403.2114 36.836422 +404.2147 8.040257 +405.2177 1.269924 +473.2893 1.371863 + +# SampleName = Cochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1 +# InChIKey = MERDNJKHMKQNFC-PGCPQKQNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2776320000685 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001010100000000000011100000011010001001000101110101001001111011000110111010111011010110101100111000000000000000000000000000 +191.0348 5.61899 +219.1031 2.674279 +221.1182 3.936298 +233.0819 1.682692 +247.098 5.528846 +248.1053 11.433293 +249.1122 3.485577 +265.1075 2.013221 +387.218 4.311899 +403.2131 3.710938 +404.2172 1.532452 +414.205 9.555288 +415.2089 2.358774 +453.2657 2.478966 +454.2709 1.532452 +455.2814 9.675481 +456.2855 3.485577 +471.2757 100 +472.2793 33.578726 +473.2871 7.707332 +474.2917 2.253606 +489.2858 1.577524 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2715599999924 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +138.0666 1.777315 +195.0877 100 +196.0903 8.153805 + +# SampleName = Isocochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1 +# InChIKey = LNHBZLVBPXKQDO-ZCWCYIRTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743680000258 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000000000011100000010010001001000111110101001001111011000110111011111011010110101101111000000000000000000000000000 +121.1021 1.542386 +165.0185 1.10452 +179.034 21.631034 +180.0376 2.097931 +189.1638 4.011278 +205.1585 2.643919 +207.1742 2.974857 +223.1691 13.21422 +224.1727 1.846442 +249.1121 100 +250.1155 12.951381 +251.118 1.518491 +367.1909 1.473689 +385.2014 5.102059 +386.2049 1.214435 +389.1963 3.696469 +403.2121 79.079228 +404.2154 17.217135 +405.2186 2.622414 +415.2117 1.219811 +437.2692 1.349438 +455.2797 1.689337 +473.2902 12.907773 +474.2936 3.605073 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2715599999924 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +83.0588 1.366164 +109.0399 2.164287 +110.0718 20.726056 +111.0566 1.263318 +123.0432 7.357619 +138.0667 100 +139.0694 6.383979 +195.0873 13.806977 +196.0903 1.28268 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2774600000685 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.0266 2.165386 +129.0551 13.710174 +130.0588 1.042624 +147.0654 4.338364 +303.0496 100 +304.0529 16.753692 +305.055 2.754182 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2745399999121 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +300.0267 15.181859 +301.0343 18.968053 +302.0378 3.467481 +447.0926 100 +447.1703 1.338337 +448.096 22.966091 +449.098 5.161618 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +85.0271 1.601972 +127.0396 1.157254 +129.0552 4.267423 +145.05 1.876544 +303.0505 100 +304.0538 16.056347 +305.0559 2.410361 + +# SampleName = Brefeldin-A +# InChI = InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 +# InChIKey = KQNZDYYTLMIZCT-XPABHHOTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752479999849 +# MSLevel = MS2 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000000100000000000001100001001010011001000100110100001001111011000010110010011001010110101100011000000000000000000000000000 +79.0524 6.023356 +81.0684 11.12477 +91.0544 20.835894 +93.0698 21.880762 +95.0858 32.083589 +99.0077 12.722803 +101.0244 11.677935 +103.0556 7.068224 +105.0366 6.269207 +105.0705 95.513215 +106.075 5.285802 +107.0862 21.020283 +109.1019 10.510141 +111.0817 4.486785 +113.0609 15.550092 +115.0551 19.42225 +116.0616 7.437001 +117.0707 100 +118.0747 11.862323 +119.0865 55.439459 +120.0905 7.437001 +121.1015 36.754763 +123.117 12.784266 +128.0625 30.116779 +129.0704 75.845114 +130.0757 10.633067 +131.0862 74.67732 +132.0902 13.521819 +133.0656 34.665028 +134.1062 4.056546 +135.0812 10.633067 +137.0615 4.056546 +139.0395 7.805778 +141.0712 10.69453 +142.0781 16.59496 +143.0861 60.356484 +144.0913 10.018439 +145.1014 34.234788 +146.1049 5.285802 +147.081 20.344192 +149.0598 7.314075 +151.0757 9.588199 +152.0647 3.196066 +153.07 3.50338 +155.087 13.09158 +156.0921 7.498463 +157.1017 41.364474 +158.1053 11.370621 +159.1175 18.008605 +160.1242 5.347265 +161.0602 8.789183 +163.149 9.895513 +167.0853 3.872157 +169.1015 4.486785 +170.1088 7.314075 +171.0806 5.90043 +171.1166 14.62815 +172.0852 3.441918 +175.0755 3.687769 +176.078 4.056546 +179.0895 3.073141 +185.1319 10.018439 +189.0902 3.687769 +199.1485 7.559926 + +# SampleName = Senecionine +# InChI = InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 +# InChIKey = HKODIGSRFALUTA-XKLVTHTNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788999999602 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001000100000010110001100011101110001001101100110101111001111001000111111010011111011111111110011000000000000000000000000000 +334.1647 1.430192 +336.1807 100 +337.1839 15.500379 +338.1863 1.981912 + +# SampleName = Isocochlioquinone A +# InChI = InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,26-27,32-33,35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,26+,27?,30-/m0/s1 +# InChIKey = LNHBZLVBPXKQDO-ZCWCYIRTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743680000258 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000000000011100000010010001001000111110101001001111011000110111011111011010110101101111000000000000000000000000000 +179.0337 1.684043 +189.1634 2.760844 +207.1739 2.511739 +223.1688 14.648627 +224.1724 1.941902 +249.1118 77.019499 +250.115 10.478313 +251.1177 1.173896 +385.2003 1.616395 +389.1957 1.282133 +403.2111 60.901711 +404.2145 12.931158 +405.2169 2.072423 +415.2108 1.310784 +455.2789 2.575408 +471.2737 2.311182 +472.278 1.267012 +473.2892 100 +474.2927 27.35774 +475.2952 4.584162 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2745399999121 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +151.0041 1.289403 +178.9989 1.434047 +255.0295 1.093099 +271.0243 1.586957 +300.0278 100 +300.1104 1.064171 +301.0349 78.980049 +302.0381 12.586141 +303.0411 2.09218 +447.0937 21.752472 +448.0968 5.875668 +449.1003 1.439213 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2711200000413 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +300.0273 8.074571 +301.0345 8.808132 +302.0384 1.421764 +609.1454 100 +610.1489 30.758803 +611.1508 7.798642 +612.1543 1.403674 + +# SampleName = Paclitaxel +# InChI = InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 +# InChIKey = RCINICONZNJXQF-VAZQATRQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2713120000572 +# MSLevel = MS2 +# NumPeaks = 52 +# MolecularFingerPrint = 000000010010000000000000010000000000000000000000010000001000000001000001010101000000000010010010101010011001110100011010001011101011000111111011110011011111111111111000000000000000000000000000 +105.0335 1.345526 +122.06 1.369911 +133.1012 1.528413 +177.0545 1.107773 +240.1019 6.739821 +263.1432 1.908992 +268.097 31.47224 +269.1003 5.02678 +281.1537 3.795341 +286.1077 100 +287.1109 14.833007 +288.1131 1.581537 +291.138 2.869584 +299.1643 1.94644 +309.1487 12.202917 +310.1521 2.33747 +327.1593 18.590028 +328.1627 3.544524 +329.1385 1.345526 +345.1698 3.542782 +369.1698 6.360113 +370.1731 1.350751 +387.1805 12.484215 +388.1838 2.814718 +390.134 3.370346 +405.191 2.371435 +429.1911 1.886349 +431.1857 2.10233 +447.2014 4.894405 +448.2048 1.257566 +449.1962 6.696277 +450.1995 1.829741 +491.2066 7.135206 +492.21 2.140649 +509.2172 63.25713 +510.2205 17.562378 +511.2233 3.152624 +551.2276 24.266492 +552.231 7.289353 +553.2337 1.508382 +569.2382 26.441106 +570.2416 8.285652 +571.2443 1.663401 +655.2542 3.663836 +656.2574 1.527542 +776.3068 7.678641 +777.3098 3.746571 +778.3124 1.032005 +794.3174 1.510995 +854.3385 14.778141 +855.342 7.085565 +856.3449 2.262573 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2753839999677 +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +91.0543 4.412677 +103.0542 1.307268 +105.0698 4.097485 +117.07 7.717878 +118.0652 7.568033 +119.0858 1.078195 +123.0263 15.611436 +124.0295 1.012745 +128.062 2.767826 +129.0699 10.372029 +130.0657 2.585257 +131.0729 4.019979 +132.0804 2.464692 +135.0263 2.058216 +144.0808 3.406821 +145.0762 3.461936 +146.0965 13.098519 +147.0998 1.329659 +150.0372 4.286945 +178.0683 100 +179.0713 8.20186 +180.0643 3.527385 +188.0527 1.481226 +205.0792 64.841543 +206.082 6.870479 +207.0751 2.678264 + +# SampleName = Etoposide +# InChI = InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 +# InChIKey = VJJPUSNTGOMMGY-MRVIYFEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2770839999521 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000001001000010001000001000000000010000010101001010010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +127.0395 1.02505 +173.06 5.558905 +185.06 100 +186.0633 10.364339 +199.0392 5.22076 +217.0497 2.013439 +229.0498 63.885445 +230.0531 8.120324 +239.0704 1.017332 +247.0603 1.823383 +267.0654 1.042415 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754320000001 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +103.0543 1.611989 +147.0443 100 +148.0476 10.871149 +150.1126 1.889872 + +# SampleName = N,N-Diethyl-4-methoxybenzamide +# InChI = InChI=1S/C12H17NO2/c1-4-13(5-2)12(14)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3 +# InChIKey = HCJXEOFLVIFFDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747839999749 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011000000100000000010111011000010001100000000001001011000111011111111111111000000000000000000000000000 +77.0375 1.338774 +92.0257 7.02957 +95.0491 2.175006 +105.045 13.570668 +107.0493 5.672704 +125.06 8.036666 +134.0602 1.316662 +135.0445 100 +136.0478 7.397431 + +# SampleName = Etoposide +# InChI = InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 +# InChIKey = VJJPUSNTGOMMGY-MRVIYFEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2770839999521 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000001001000010001000001000000000010000010101001010010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +127.0392 1.420165 +173.0597 2.55258 +185.0598 100 +186.063 10.020554 +199.0389 3.595461 +217.0494 2.951826 +229.0495 84.0696 +230.0527 9.982825 +247.0599 5.895768 +299.0913 1.863896 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2774600000685 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.0261 4.097889 +129.0551 4.176884 +137.024 2.960683 +153.019 4.318418 +165.0182 3.075885 +183.0296 1.030232 +201.0548 1.346214 +229.0491 4.399059 +247.0604 2.256307 +257.0445 4.649211 +274.048 1.716505 +285.0399 2.880042 +303.0503 100 +304.0535 16.064052 +305.0559 3.013347 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754320000001 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +91.054 16.345268 +92.0574 1.284994 +103.0541 36.670221 +104.0574 3.22604 +119.049 1.149446 +147.044 100 +148.0473 9.958251 + +# SampleName = Senecionine +# InChI = InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 +# InChIKey = HKODIGSRFALUTA-XKLVTHTNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788999999602 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001000100000010110001100011101110001001101100110101111001111001000111111010011111011111111110011000000000000000000000000000 +336.1808 100 +337.1839 15.360802 +338.1862 1.985881 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2768600001609 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +397.212 1.762138 +607.2641 1.251184 +609.2802 100 +610.2834 32.150188 +611.2859 7.553908 +612.2885 1.190938 + +# SampleName = Paclitaxel +# InChI = InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 +# InChIKey = RCINICONZNJXQF-VAZQATRQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2713120000572 +# MSLevel = MS2 +# NumPeaks = 35 +# MolecularFingerPrint = 000000010010000000000000010000000000000000000000010000001000000001000001010101000000000010010010101010011001110100011010001011101011000111111011110011011111111111111000000000000000000000000000 +268.0969 14.0274 +269.1001 2.374574 +286.1075 46.848571 +287.1107 6.915158 +309.1486 2.054074 +327.1592 3.324595 +369.1698 1.395852 +387.1806 3.72259 +390.134 1.723049 +405.1911 1.745054 +447.2019 1.839769 +449.1964 2.742911 +491.2068 3.6671 +492.2104 1.117447 +509.2175 29.310972 +510.2207 8.170372 +511.2235 1.54223 +551.228 25.930887 +552.2313 7.834564 +553.234 1.462822 +569.2386 47.809116 +570.2421 14.661704 +571.2447 2.849106 +776.3071 10.801347 +777.3103 4.863955 +778.3133 1.274348 +794.3176 2.775439 +795.3208 1.397765 +836.3285 10.860664 +837.332 5.513566 +838.335 1.605373 +854.3396 100 +855.3429 49.75795 +856.3458 14.354598 +857.3485 2.549654 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2753839999677 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +146.0965 2.913028 +178.0686 16.354175 +179.0715 1.476906 +205.0796 100 +206.0824 9.103416 +207.0757 3.325757 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782479999773 +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +147.0808 2.43911 +177.0911 1.113316 +195.1015 1.531248 +237.1273 6.219818 +239.1427 1.046587 +253.1226 1.162484 +267.1381 1.029027 +275.1435 1.072927 +277.1588 2.028202 +279.1744 3.893094 +291.1747 3.703444 +295.1695 1.390767 +297.1849 1.582173 +301.1586 1.538272 +307.1696 1.942157 +309.1852 5.071382 +310.1884 1.022003 +319.1698 8.337577 +320.1729 1.685778 +325.18 2.433842 +327.1957 2.324969 +337.1802 17.702425 +338.1836 3.599838 +355.191 42.216447 +356.1942 8.26558 +357.1929 1.385499 +373.2016 100 +374.2049 19.87462 +375.2059 3.222294 +393.2078 78.112982 +394.2111 15.69354 +395.2142 2.895675 + +# SampleName = N,N-Diethyl-4-hydroxybenzamide +# InChI = InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-5-7-10(13)8-6-9/h5-8,13H,3-4H2,1-2H3 +# InChIKey = WLRVSRJKZYZCJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747199999981 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010111011000010001100000000001100011000111011111111111111000000000000000000000000000 +111.0442 1.795423 +121.0287 100 +122.032 6.086599 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +117.0336 7.678869 +123.0441 1.307242 +134.0363 2.547032 +135.0438 1.556819 +137.0597 2.468112 +145.0284 6.66842 +149.0598 12.314251 +150.063 1.054293 +153.0184 100 +154.0216 5.516995 +163.039 4.020209 +177.0545 13.15067 +178.0579 1.233718 +179.0338 2.456644 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2774600000685 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.0272 2.34405 +129.0552 6.443424 +147.0656 1.407933 +303.0495 100 +304.0528 15.300208 +305.0553 2.74572 + +# SampleName = Levamisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 +# InChIKey = HLFSDGLLUJUHTE-SNVBAGLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2753839999677 +# MSLevel = MS2 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +77.0371 2.075267 +90.0466 3.438129 +91.0542 96.190181 +92.0576 9.40065 +95.0494 6.117392 +102.0466 3.314233 +103.0543 51.633886 +104.0614 12.451603 +105.07 27.148831 +106.0661 4.444789 +115.0545 38.795106 +116.0587 4.862939 +117.0578 68.840019 +118.065 32.53833 +119.0711 4.042125 +120.0808 3.190336 +123.0266 70.280316 +124.0297 4.909401 +125.0224 3.035465 +127.0546 9.106396 +128.0624 80.486294 +129.0687 15.130866 +130.0655 100 +131.0719 18.073409 +132.0808 14.89856 +134.0187 2.044293 +135.0265 6.876258 +143.0734 3.593 +144.081 18.723866 +145.0654 5.28109 +146.0968 4.708069 +148.0217 3.174849 +150.0377 4.64612 +155.0606 24.020443 +156.0638 2.741211 +178.0686 26.126684 +179.0717 2.927056 +205.0789 2.865108 + +# SampleName = Santonin +# InChI = InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 +# InChIKey = XJHDMGJURBVLLE-BOCCBSBMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280436000002 +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000100000000110001010111011010110101100111000000000000000000000000000 +91.0543 3.947678 +105.0701 7.746534 +107.0859 3.148743 +115.0545 4.033837 +116.0617 1.86157 +117.0701 5.5821 +119.0857 2.044333 +121.1015 3.336728 +128.0621 2.052166 +129.07 6.31054 +130.0777 7.242631 +131.0853 6.730895 +133.1012 2.146158 +135.0807 100 +136.0841 8.292212 +141.0696 1.469936 +143.0858 4.689173 +144.057 1.255842 +145.1013 23.182162 +146.0727 7.788308 +147.079 1.529986 +149.0963 12.349547 +150.0998 1.10441 +153.07 3.441163 +154.0775 1.582204 +155.0857 16.824626 +156.09 1.986893 +157.065 5.796193 +158.0728 93.316101 +159.0791 18.633978 +160.0865 4.381087 +161.096 9.482781 +162.0998 1.023472 +171.0804 8.05462 +172.0879 6.383645 +173.0961 48.03791 +174.1008 7.430615 +186.1038 6.508968 +187.1092 1.370721 +201.1273 2.088718 + +# SampleName = 3-Man4GlcNAc +# InChI = InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H +# InChIKey = VPXQDSQTNRAFDT-QXSVNXTDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.5 2.808345 +325.2 8.59685 +326.1 4.191041 +370.5 31.744733 +371.2 100 +372.2 34.812845 +487.1 3.33197 +532.4 8.474126 +533.2 20.065453 +534.1 10.079771 +695.3 2.192677 + +# SampleName = Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H +# InChIKey = ZJOAKTKXOWGFSP-SZWKDZKVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.3 10.235324 +370.4 32.515182 +371.2 100 +372.1 35.678138 +486.6 6.143725 +532.2 12.388664 +533.1 27.758097 +534 8.499494 +694.8 13.092105 +695.9 9.817814 + +# SampleName = 3-Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H +# InChIKey = RTIMYFZVHHPZAG-JXHJNBNASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.6 3.594141 +370.2 4.960493 +370.8 100 +371.4 15.459626 +372.3 5.309308 +486.9 2.13914 +532.2 14.902679 +532.9 59.067258 +533.8 11.782617 +534.4 2.0582 +649 2.116015 +694.2 8.74735 +695.1 20.543457 +696.1 4.93544 +855.7 8.465986 +856.3 60.47408 +857.2 91.21218 +858.1 32.12565 +858.7 2.312584 + +# SampleName = Man6GlcNAc-I +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H +# InChIKey = QYQYSHKAXQIILT-KIVOQAIISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.1 10.731786 +325.8 2.28401 +370.4 22.920696 +371.2 100 +372.1 47.29207 +372.7 2.927144 +486.9 4.814636 +487.7 2.026112 +531.6 2.722437 +532.5 11.333011 +533.3 25.274017 +534.1 9.253707 +692.3 3.057705 +694.5 5.591554 +695.3 18.294649 +696.4 4.284333 +811.5 2.045455 +856.5 7.09381 +857.5 16.940683 +858.6 9.854932 +1017.8 2.738556 +1019.3 7.869117 +1020.4 4.227917 +1180.7 4.867827 +1181.6 5.196647 +1342.7 2.780464 +1343.6 2.5 + +# SampleName = Man5GlcNAc-VI +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H +# InChIKey = NXBYDDNSZRJOFU-LHSMGOMTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.7 100 +371.5 61.981833 +487.1 8.620974 +532.7 33.534269 +533.9 9.603633 +694.2 11.742362 +695.3 74.244426 +810.2 6.928159 +855.9 11.601982 +856.8 21.486375 +857.5 33.988439 +858.3 17.76218 +1018.1 6.729975 +1019 27.184145 +1019.9 9.421965 +1179.8 8.241123 +1180.7 13.228737 +1181.6 31.46986 +1182.4 11.907514 + +# SampleName = Man5GlcNAc-II +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H +# InChIKey = OZVKYBCQBZVIMQ-UFMFXXDWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +354 9.105667 +370.6 100 +371.4 64.108619 +532.9 15.631641 + +# SampleName = Man5GlcNAc-V +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(68-35-25(55)22(52)16(46)9(2-40)63-35)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H +# InChIKey = GQZDMSIXKBSDIE-VYWZMOGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 11.656476 +325.9 5.370762 +370.5 41.172874 +371.2 100 +372.2 36.492496 +532.4 12.345748 +533.2 33.613118 +534 14.05781 +694.5 5.369094 +695.4 14.408004 + +# SampleName = Man5GlcNAc-I +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H +# InChIKey = YVZKSYNNHASHOV-IHJPYWPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.6696999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.5 25.689338 +325.4 15.372243 +370.5 100 +371.3 83.823529 +372.4 26.240809 +487.3 10.04136 +532.3 12.936581 +533.6 10.27114 +543.5 14.590993 +987.5 23.943015 + +# SampleName = Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H +# InChIKey = VEJMLLWTNKQWKM-SHYLFXLQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.6 3.502778 +370.1 2.619444 +370.7 50.87963 +371.4 18.222222 +372.2 4.537963 +531.9 3.62037 +532.6 32.611111 +533.4 18.907407 +534.2 7.425 +694.1 31.944444 +695 83.703704 +696 25.731481 +696.6 3.22037 +855.5 5.358333 +856.2 48.324074 +857 100 +858 58.935185 +858.7 5.312037 + +# SampleName = Man4GlcNAc-IV +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = APFDGFTWPXUJGF-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.3 7.206796 +370.5 41.252427 +371.3 100 +372.2 26.524272 +487.2 4.36699 +532.4 5.683495 +533 22.048544 +534.1 10.184466 +695.4 4.253398 +857.3 4.584466 + +# SampleName = Man6GlcNAc-IV +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H +# InChIKey = DZKRQYUJSWFLIP-KUODOYKHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 17.710583 +325.8 5.573074 +354.1 3.526278 +370.3 14.931605 +370.9 100 +371.7 47.242621 +372.4 19.589633 +487.1 2.4982 +487.9 2.365011 +532.4 8.560115 +533.3 13.304536 +534.2 8.171346 +695.3 2.428366 + +# SampleName = GalGlcNAc2Man3GlcNAc2-I +# InChI = InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1 +# InChIKey = FXXQXVWKAPAHOQ-YYFHGVSXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149453.37557200014 +# MSLevel = MS2 +# IonizedPrecursorMass = 1629.00 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.2 3.452208 +365.9 9.736322 +366.7 2.213579 +370.7 1.206328 +528.7 1.261701 +573.3 2.398154 +574.1 2.567568 +689.7 2.621622 +710.2 1.067238 +892.1 2.250494 +893.3 2.804878 +897.4 1.566908 +1059.2 4.062624 +1060.1 2.375742 +1073.9 1.25445 +1100 3.070534 +1100.9 4.27884 +1256.1 1.18062 +1256.8 2.938695 +1257.6 11.153593 +1258.3 3.608438 +1259.3 1.420567 +1260.9 5.710613 +1261.7 21.265656 +1262.6 21.324984 +1263.2 3.721819 +1263.7 19.538563 +1264.6 2.903757 +1423.9 3.314436 +1425.1 8.589321 +1470.6 1.047462 +1624.5 3.634146 +1625.4 10.151615 +1626.2 43.632169 +1627 100 +1627.6 13.263019 +1628.2 55.866842 +1629 21.463415 +1629.6 2.476599 + +# SampleName = Man5GlcNAc-VI +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H +# InChIKey = NXBYDDNSZRJOFU-LHSMGOMTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 16.348047 +326 8.310575 +353.8 6.681486 +370.3 18.437599 +371 100 +371.9 28.120038 + +# SampleName = GlcNAcMan3GlcNAc2-I +# InChI = InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)33(16(7-49)67-37(19)65)73-39-21(45-12(3)53)28(60)34(17(8-50)71-39)74-41-32(64)35(75-40-31(63)29(61)23(55)14(5-47)69-40)25(57)18(72-41)9-66-42-36(30(62)24(56)15(6-48)70-42)76-38-20(44-11(2)52)26(58)22(54)13(4-46)68-38/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42+/m1/s1 +# InChIKey = VUYBSSUZZPSMQS-QDEQFOCJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149585.57150799994 +# MSLevel = MS2 +# IonizedPrecursorMass = 1264.00 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.5 3.970531 +372.4 2.171384 +528 3.059325 +573 2.163629 +688.9 5.664986 +689.7 8.813494 +690.6 5.560295 +852 2.08608 +891.1 3.722373 +891.7 12.512602 +892.9 7.20822 +896.5 2.473827 +898.2 6.746801 +1057.9 2.72974 +1058.7 20.01551 +1059.7 23.039938 +1060.3 5.467235 +1061.2 18.673905 +1083.6 2.225669 +1100.6 2.497092 +1261 38.069019 +1261.8 99.806126 +1262.7 100 +1263.7 80.573866 +1264.4 7.956572 + +# SampleName = Man7GlcNAc-V +# InChI = InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H +# InChIKey = VQHYLDCFBWAPDZ-IPSCQJQJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 5.887273 +370.3 15.563636 +370.9 100 +371.7 20.593939 +372.4 6.636364 +532.4 24.721212 +533.3 34.321212 +534.2 5.86 +694.5 12.4 +695.4 7.460606 +857.2 10.078788 +1018.3 8.793939 +1019.1 15.975758 +1020 12.539394 +1181.3 5.580606 +1342.8 4.507879 +1505.4 5.824242 +1506.4 5.107879 + +# SampleName = GlcNAc2Man3GlcNAc2 +# InChI = InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-/m1/s1 +# InChIKey = WYUKJASPBYYQRJ-VSJOFRJTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149506.1989919998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1467.00 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.3 2.407255 +370.8 3.275838 +528 3.193018 +573.6 5.962355 +689.1 4.449692 +690.2 2.390144 +730.2 2.399042 +735.2 2.083504 +891.9 6.175907 +892.7 3.857632 +893.8 3.342231 +897 3.278576 +897.9 5.23614 +1058.9 3.562628 +1059.9 10.020534 +1060.6 3.49076 +1094.2 3.060917 +1094.9 3.433265 +1095.8 12.450376 +1096.7 7.118412 +1099.8 2.31896 +1100.4 4.771389 +1101.3 3.964408 +1260.9 10.465435 +1261.9 44.277892 +1262.8 52.354552 +1263.6 30.814511 +1264.4 7.802875 +1463.2 5.800137 +1463.8 24.421629 +1464.7 56.297057 +1465.7 100 +1466.6 56.269678 +1467.2 11.190965 + +# SampleName = 4-GlcNAc3Man3GlcNAc2 +# InChI = InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1 +# InChIKey = KIMXDNDGPDJFEL-DUUCGKCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149426.82647600007 +# MSLevel = MS2 +# IonizedPrecursorMass = 1670.00 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +366 3.906722 +366.6 1.713392 +371.7 1.213132 +527.5 1.1605 +528.2 4.380928 +528.9 1.44815 +574 1.712871 +574.7 4.078687 +689.6 2.826993 +690.3 4.033351 +731.7 2.115164 +736.2 3.597186 +891.8 1.063054 +892.8 3.994789 +893.5 7.441376 +894.4 2.873372 +897.6 3.541949 +898.5 7.722772 +899.1 1.686816 +899.9 1.145909 +1060.5 3.181866 +1061.3 3.440855 +1095.7 2.244398 +1096.5 2.64148 +1097.3 3.672746 +1100.6 3.565399 +1101.4 4.224596 +1102.5 3.499739 +1262.5 5.278791 +1263.4 18.582595 +1264.4 10.948411 +1265.3 3.581032 +1298.2 2.142262 +1299.2 3.656071 +1300.1 11.224596 +1300.9 2.231371 +1305.4 1.231892 +1464.7 1.824909 +1465.4 6.779573 +1466.3 18.483585 +1467 1.617509 +1467.5 30.69828 +1468.3 12.808755 +1469 1.250651 +1667.1 1.959354 +1667.8 19.630016 +1668.7 37.352788 +1669.5 100 +1670.1 11.505993 +1670.6 90.515894 +1671.6 26.42001 +1672.3 2.493486 + +# SampleName = Man3GlcNAcFucGlcNAc +# InChI = InChI=1S/C40H68N2O30/c1-9-19(48)25(54)28(57)37(64-9)63-8-16-33(23(52)17(35(61)65-16)41-10(2)46)70-36-18(42-11(3)47)24(53)32(14(6-45)68-36)71-40-31(60)34(72-39-30(59)27(56)21(50)13(5-44)67-39)22(51)15(69-40)7-62-38-29(58)26(55)20(49)12(4-43)66-38/h9,12-40,43-45,48-61H,4-8H2,1-3H3,(H,41,46)(H,42,47)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+,40-/m0/s1 +# InChIKey = MBJUDFCXTUSNFA-IZVGJLGTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149607.0352239999 +# MSLevel = MS2 +# IonizedPrecursorMass = 1207.00 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +325.2 11.855895 +365.6 21.926249 +366.4 24.575449 +367.3 3.425522 +370.9 54.027171 +371.7 33.163513 +372.6 3.119845 +516.8 12.411451 +517.7 15.310529 +518.6 5.123726 +527.4 6.176613 +528.1 23.629306 +528.8 5.09704 +573.3 3.57836 +573.9 18.803979 +574.7 19.019893 +674.4 4.044153 +689.5 55.434255 +690.5 100 +691.2 41.945657 +692 3.49345 +719.3 3.173217 +720 3.551674 +720.8 3.299369 +735.6 3.961669 +736.3 9.28918 +737.1 5.730228 +835.1 6.467734 +836.1 9.044153 +836.9 16.671519 +898 15.71082 +898.7 4.255216 +899.3 14.83018 +1043.2 3.364871 +1044.1 6.780689 +1045.6 7.401747 +1060 12.440563 +1061.2 18.702086 +1062 5.963125 +1205 8.726346 +1205.8 21.533236 +1206.4 3.585638 +1207.1 34.837458 +1208 14.323144 + +# SampleName = Gal2GlcNAc2Man3GlcNAcFucGlcNAc +# InChI = InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-55(39(90)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)40(91)54(26(12-79)112-60)119-66-51(102)56(120-68-58(47(98)37(88)23(9-76)111-68)122-62-32(72-19(5)83)42(93)53(25(11-78)114-62)118-65-50(101)45(96)35(86)21(7-74)109-65)38(89)27(115-66)13-105-67-57(46(97)36(87)22(8-75)110-67)121-61-31(71-18(4)82)41(92)52(24(10-77)113-61)117-64-49(100)44(95)34(85)20(6-73)108-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1 +# InChIKey = WWOGFSBVRNWZBV-KVMLNOKXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148342.6433520001 +# MSLevel = MS2 +# IonizedPrecursorMass = 1936.00 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.5 5.085364 +512.1 1.032615 +1045.3 1.188037 +1055.2 1.276345 +1060.1 1.09031 +1204.5 1.641352 +1418.1 1.749676 +1419.1 1.487107 +1421.4 1.031438 +1568.7 3.253267 +1569.6 9.322972 +1570.7 15.612858 +1571.5 1.836807 +1572.3 5.598728 +1774.7 1.019663 +1923.9 1.607206 +1933 7.19887 +1933.6 35.605793 +1934.4 52.054633 +1935.3 80.442718 +1935.8 8.063111 +1936.4 100 +1937.2 44.42482 +1938 10.135406 +1938.6 2.22654 + +# SampleName = Man7GlcNAc-III +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = SXGUPPZEIHABJP-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 5.178004 +370.4 26.102988 +371 100 +371.7 13.998729 +372.4 3.442467 +532.3 15.521297 +533.1 44.723458 +534 5.813732 +694.1 6.061666 +695 13.85569 +695.8 6.160203 +855.9 4.491418 +856.6 16.125238 +857.5 31.61157 +858.3 7.956135 +1018.7 8.070566 +1019.5 7.902098 +1180.6 5.181182 +1181.5 11.150668 +1342 3.003179 +1342.9 6.98665 +1504.3 6.837254 +1505.5 8.232676 + +# SampleName = Man5GlcNAc-III +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H +# InChIKey = XNBLTQLHTRUTIP-CNAMEZOPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.3 24.312065 +371 100 +371.7 21.288177 +532.4 27.44179 +533.2 35.727245 +695.1 25.476262 +856.4 34.124584 +857.4 40.308437 +1017.9 15.134563 +1018.9 26.186876 +1180.1 33.020865 +1181.2 49.123072 +1182 28.031448 + +# SampleName = Man5GlcNAc-I +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H +# InChIKey = YVZKSYNNHASHOV-IHJPYWPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.6696999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 28.994448 +371.1 100 +532.3 27.123175 +694.7 90.396874 +695.3 31.379807 +856.1 31.770512 +1018.4 25.436973 +1019.3 44.478717 +1020.2 15.484269 +1180 72.136541 +1180.9 93.913222 +1181.8 51.655357 + +# SampleName = Man6GlcNAc-VI +# InChI = InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H +# InChIKey = MFJUBYIWHUWRJW-AXPJNKMQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 35.13082 +371.2 100 +372.1 36.039911 +532.3 14.266075 +533.2 35.321508 +534.1 12.97561 +695.2 14.252772 +857.5 14.629712 + +# SampleName = Man5GlcNAc-III +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H +# InChIKey = XNBLTQLHTRUTIP-CNAMEZOPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 27.919656 +371.1 100 +372 22.945959 +533.2 43.170732 +695 11.807747 +856.4 37.321856 +857.3 40.703013 +858.4 13.658537 +1017.1 10.263032 +1019.7 16.260163 +1179.6 11.463415 +1180.6 42.587279 +1181.4 35.031086 +1182.5 33.38594 + +# SampleName = Man6GlcNAc-VI +# InChI = InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H +# InChIKey = MFJUBYIWHUWRJW-AXPJNKMQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.7 11.616766 +370.6 51.705285 +371.4 100 +372.4 20.94767 +532.6 23.150221 +533.5 16.321271 + +# SampleName = GalGlcNAc2Man3GlcNAcFucGlcNAc-I +# InChI = InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(109-62-53(44(90)35(81)22(9-70)102-62)111-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1 +# InChIKey = ATBRMGSBZUFAPJ-UNNYNMINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148395.4667720002 +# MSLevel = MS2 +# IonizedPrecursorMass = 1774.00 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.8 3.121814 +730.9 1.028078 +892.3 0.612959 +1039.3 0.636285 +1043.7 0.771058 +1054 0.632829 +1245.4 0.643197 +1255.9 0.517063 +1256.7 1.442765 +1257.6 4.50108 +1259 2.328726 +1275 0.72095 +1403.7 0.637581 +1406.7 2.403024 +1407.6 5.304536 +1408.6 8.073434 +1409.5 8.457883 +1410.4 2.722246 +1411.6 0.787905 +1569.3 1.114471 +1570.2 0.666523 +1571 1.710583 +1572.5 0.72095 +1608.6 0.965875 +1612.2 0.653996 +1754.1 0.565011 +1755.3 0.541253 +1756.4 0.882937 +1763.1 0.707559 +1770.5 0.762419 +1771.1 11.028078 +1772 39.447084 +1772.8 70.107991 +1773.8 100 +1774.3 3.085097 +1774.8 54.902808 +1775.6 17.801296 +1776.5 3.160259 +1777.4 1.164147 +1794.2 1.149892 + +# SampleName = GalGlcNAcMan3GlcNAc2-II +# InChI = InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(27(64)20(82-47)10-75-45-34(71)31(68)24(61)14(4-52)77-45)86-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-46-35(72)32(69)25(62)15(5-53)78-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-/m1/s1 +# InChIKey = XAQRHAPNJNVSNV-ITWWESPWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149532.74808799985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1426.00 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.2 6.744515 +365.8 30.856334 +366.5 7.321302 +367.2 3.667728 +370.1 6.388889 +371 4.831918 +527 3.802194 +527.8 2.372611 +529 4.102972 +573.9 3.933121 +574.5 2.547771 +688.9 4.941614 +689.9 9.902689 +734.5 2.482307 +735.5 3.025478 +736.1 6.415428 +891.9 2.439844 +892.8 2.082449 +896.7 8.126327 +897.5 10.877565 +898.1 18.223638 +898.9 5.709483 +1052.9 2.553079 +1053.8 21.921444 +1054.8 17.300071 +1055.5 2.738854 +1056.4 2.47523 +1057.9 7.825548 +1058.5 15.695329 +1059.3 36.818825 +1060.1 39.70276 +1061.1 14.391366 +1262.5 6.523355 +1263.6 11.542817 +1422.7 36.28804 +1423.6 85.491861 +1424.2 43.400566 +1424.9 100 +1425.8 49.451522 +1426.4 5.877565 + +# SampleName = GalGlcNAc2Man3GlcNAc2-II +# InChI = InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)92-56)101-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1 +# InChIKey = RFWGNJVPRPZQPR-YYFHGVSXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149453.37557200014 +# MSLevel = MS2 +# IonizedPrecursorMass = 1629.00 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +364.7 3.022989 +365.2 23.396552 +366 43.367816 +367 8.902299 +370.9 9.344828 +372 5.201149 +511 4.528736 +527.7 13.132184 +546.2 3.948276 +573.6 18.896552 +574.9 4.718391 +689.2 9.810345 +689.9 3.017241 +729.8 12.12069 +730.8 3.218391 +735.5 5.643678 +736.7 5.086207 +891.3 6.045977 +893.1 17.568966 +896.7 19.954023 +897.3 5.683908 +898 43.666667 +899 10.936782 +1053.2 16.528736 +1054.3 3.270115 +1055.3 10.408046 +1058.3 8.149425 +1059 19.086207 +1059.7 11.12069 +1060.5 24.12069 +1094.5 3.321839 +1098.9 4.137931 +1100.7 15.103448 +1101.4 4.844828 +1102.2 5.511494 +1221 3.511494 +1222.3 5.304598 +1255.9 5.936782 +1256.7 6.683908 +1257.4 26.402299 +1258.3 17.528736 +1259.1 4.431034 +1261 25.41954 +1262 35.178161 +1262.9 73.390805 +1263.6 11.83908 +1264.3 34.724138 +1264.8 3.632184 +1397.4 5.057471 +1422.4 11.201149 +1423.6 52.431034 +1424.6 41.683908 +1425.5 39.982759 +1426.3 12.436782 +1464.6 4.494253 +1466.7 3.155172 +1624.9 3.977011 +1625.6 6.241379 +1626.2 63.735632 +1627 100 +1628.1 94.252874 +1629.4 47.183908 + +# SampleName = Man4GlcNAc2-II +# InChI = InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-40-30(61)34(73-39-28(59)26(57)20(51)12(4-44)67-39)22(53)16(69-40)8-63-37-29(60)33(21(52)13(5-45)65-37)72-38-27(58)25(56)19(50)11(3-43)66-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40+/m1/s1 +# InChIKey = JLIYCCOXPQPUOY-UEXZJQTBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148712.12060399988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1222.10 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.3 1.19467 +325.1 1.372538 +365 1.62978 +365.6 8.951333 +366.5 1.616454 +370.1 4.646582 +370.8 29.438007 +371.5 4.006373 +372.3 1.699884 +486.7 1.565469 +526.7 1.085168 +527.4 10.892236 +528.3 4.705678 +573 4.950753 +573.9 11.008111 +574.6 2.415411 +688.6 4.547509 +689.5 21.546929 +690.2 8.673233 +691.1 2.209733 +735 1.169757 +735.6 6.338355 +850.3 4.427578 +851 26.546929 +851.9 49.438007 +852.8 11.906141 +853.4 2.300116 +896.5 4.612399 +897.2 9.391657 +898 13.505214 +898.9 5.402665 +899.5 1.168598 +1058.1 3.3146 +1058.9 28.285052 +1059.4 1.003476 +1059.9 38.997683 +1060.7 16.859791 +1061.5 1.72248 +1220.1 25.822711 +1221 63.615295 +1221.9 100 +1222.8 31.060255 +1223.5 4.691773 + +# SampleName = Man6GlcNAc-VI +# InChI = InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H +# InChIKey = MFJUBYIWHUWRJW-AXPJNKMQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 15.778831 +370.5 42.559242 +371.2 100 +372.3 32.764613 +533.2 20.075829 + +# SampleName = Man4GlcNAc-IV +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = APFDGFTWPXUJGF-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 18.872394 +325.7 3.360708 +370.5 49.557802 +371.3 100 +372.2 33.922931 +487.5 4.072963 +532.4 12.034112 +533.2 28.821857 +534.2 15.037903 +695.5 7.239419 +696.3 4.816804 + +# SampleName = GlcNAcMan4GlcNAcManGlcNAc2 +# InChI = InChI=1S/C62H104N4O46/c1-14(74)63-27-39(86)48(23(10-72)98-54(27)95)107-57-30(66-17(4)77)40(87)49(24(11-73)104-57)108-61-47(94)52(111-62-53(43(90)35(82)22(9-71)103-62)112-56-29(65-16(3)76)38(85)32(79)19(6-68)100-56)50(109-55-28(64-15(2)75)37(84)31(78)18(5-67)99-55)26(106-61)13-97-59-46(93)51(110-60-45(92)42(89)34(81)21(8-70)102-60)36(83)25(105-59)12-96-58-44(91)41(88)33(80)20(7-69)101-58/h18-62,67-73,78-95H,5-13H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-/m1/s1 +# InChIKey = DBMBBXZYRBRWPB-OLHICTJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148400.55215200005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1790.00 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.6 10.817871 +366.5 4.858584 +370.7 8.611061 +371.5 2.79229 +372.1 2.788687 +511.8 3.774095 +527.3 5.471086 +532.4 3.925419 +545.5 2.468024 +568.5 3.662403 +569.2 8.339038 +573.2 22.716628 +574.2 23.004864 +575.1 5.116195 +689.3 3.502072 +729.9 6.633039 +731 3.094938 +735.1 4.283913 +736.2 2.504053 +892.6 7.416682 +893.4 3.185012 +894 2.215817 +939.1 2.145559 +1054.1 2.42659 +1055 13.082328 +1060.4 2.441002 +1101 2.579715 +1102.6 3.460638 +1216.1 8.331832 +1217.6 9.30463 +1256.8 5.4873 +1258.6 5.680058 +1261.9 2.037471 +1262.5 7.773374 +1263.6 4.97568 +1303.4 4.491083 +1305.4 5.550351 +1418.2 9.288417 +1418.8 2.965231 +1419.5 22.014052 +1420.4 8.630877 +1421.3 3.741668 +1423.3 8.248964 +1424 4.357773 +1424.8 22.176184 +1425.4 8.357053 +1426.6 3.31652 +1584.4 11.774455 +1585.1 2.286075 +1585.7 12.309494 +1586.9 20.807062 +1587.7 9.868492 +1588.4 2.631958 +1625.9 2.45181 +1626.7 5.065754 +1627.5 10.226986 +1628.5 2.559899 +1787.2 17.297784 +1787.8 5.710683 +1788.5 48.387678 +1789 7.213115 +1789.7 100 +1790.7 47.270762 +1791.4 2.767069 + +# SampleName = Man5GlcNAc2-I +# InChI = InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1 +# InChIKey = XWWHPWNSSSAMOV-AQOPNEMVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148359.29718400008 +# MSLevel = MS2 +# IonizedPrecursorMass = 1383.80 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.8 17.888526 +365.1 8.809942 +365.7 62.929952 +366.4 6.742405 +367.4 2.387648 +370 8.906603 +370.7 100 +371.4 26.412252 +372.2 2.238263 +486.7 3.732111 +526.9 13.758474 +527.6 52.950038 +528.2 11.626914 +533.1 3.911624 +572.8 10.65403 +573.5 43.07055 +574.2 18.05172 +688.3 2.003515 +688.9 17.361285 +689.7 33.417022 +690.6 9.446397 +735.1 7.08009 +736 10.423048 +850.7 38.701983 +851.6 72.947527 +852.4 17.260859 +853.3 4.181521 +896.4 4.545569 +897 26.901833 +898 20.123023 +898.8 3.991966 +1012.1 11.579212 +1012.8 60.519709 +1013.7 94.350992 +1014.5 17.411499 +1015.2 4.200351 +1058.7 14.988702 +1059.8 19.344715 +1060.5 4.112478 +1061.6 11.61185 +1219.7 2.195581 +1220.4 9.666081 +1221.2 19.721316 +1222 23.261361 +1222.8 7.19056 +1381.5 5.139342 +1382.5 17.436606 +1383.1 5.072809 +1383.9 14.260608 + +# SampleName = Man6GlcNAc2-I +# InChI = InChI=1S/C52H88N2O41/c1-11(61)53-21-29(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)30(70)41(18(8-60)88-46)92-51-39(79)43(94-52-44(34(74)26(66)16(6-58)87-52)95-50-37(77)33(73)25(65)15(5-57)86-50)28(68)20(90-51)10-82-48-38(78)42(93-49-36(76)32(72)24(64)14(4-56)85-49)27(67)19(89-48)9-81-47-35(75)31(71)23(63)13(3-55)84-47/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51+,52-/m1/s1 +# InChIKey = LRZHHNAKZUMMFF-KELFVZTASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148706.47376400005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1546.20 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.9 4.657895 +365.6 11.276316 +366.2 3.141667 +367 1.735088 +370.2 5.460526 +371 13.311404 +372 3.26886 +486.3 1.979825 +487.2 1.198684 +527.1 3.573684 +527.8 7.811404 +572.6 1.125877 +573.5 12.671053 +574.3 7.052632 +575.2 1.305263 +648.8 1.090789 +688.9 3.482018 +689.8 9.118421 +690.6 2.589912 +735 2.379825 +735.8 1.807895 +737.3 1.028509 +850.9 3.470175 +851.9 7.368421 +852.7 2.596491 +853.4 1.028509 +897.3 3.649561 +898.2 3.555702 +1012.1 2.321053 +1012.9 8.162281 +1013.8 12.25 +1014.7 6.736842 +1015.3 1.552632 +1058.5 1.634649 +1059.3 6.425439 +1060.2 11.070175 +1061.1 1.012719 +1174 5.964912 +1174.7 26.298246 +1175.7 47.192982 +1176.5 26.894737 +1177.3 10.508772 +1220.5 2.727632 +1221.5 10.52193 +1222.4 4.763158 +1223.3 2.818421 +1381.3 1.260526 +1382.2 6.451754 +1383 28.982456 +1383.8 28.942982 +1384.8 20.986842 +1385.6 3.472368 +1543.4 14.008772 +1544.2 38.517544 +1545 69.868421 +1545.9 100 +1546.9 61.578947 +1547.6 4.52193 + +# SampleName = Man6GlcNAc-III +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = NHYZSWZDJSUGSF-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.7 16.395833 +325.6 12.986111 +370.2 13.576389 +370.8 100 +371.6 57.173611 +372.3 32.368056 +532.4 8.729167 +533.2 28.256944 +534.1 8.902778 +696.2 5.943056 + +# SampleName = Man6GlcNAc-III +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = NHYZSWZDJSUGSF-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 12.681479 +371.1 51.594301 +372 15.566486 +532.3 10.183175 +533.1 27.170963 +694.3 24.694708 +695.2 52.306649 +696.2 26.475577 +855.9 5.245929 +857.2 12.952849 +858.3 9.447083 +1018.1 5.232361 +1019.1 16.572252 +1020.2 13.342944 +1180.4 18.911126 +1181.5 26.882632 +1182.3 12.391452 +1341.3 6.830054 +1342 31.462008 +1342.8 79.969471 +1343.4 16.633311 +1344.1 100 +1344.9 20.31886 + +# SampleName = Man6GlcNAc-II +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = BGVLLILAMOOZBG-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.6 9.32321 +325.4 12.885033 +326.3 4.915401 +354.1 3.127983 +370.5 37.375271 +371.2 100 +372.1 44.83731 +487 3.911063 +532.4 5.991323 +533.3 20.154013 +534.2 7.544469 +695.6 3.579176 + +# SampleName = GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc +# InChI = InChI=1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-13-27-51(43(90)29(56(97)101-27)65-16(2)76)109-60-33(69-20(6)80)44(91)50(26(12-75)107-60)110-62-49(96)53(112-64-55(47(94)39(86)25(11-74)106-64)114-59-32(68-19(5)79)42(89)37(84)23(9-72)104-59)52(111-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)28(108-62)14-99-63-54(46(93)38(85)24(10-73)105-63)113-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61+,62-,63-,64+/m0/s1 +# InChIKey = LGIFPLOCVVLNMS-HNHLYWLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149368.91767600013 +# MSLevel = MS2 +# IonizedPrecursorMass = 1816.00 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +349.9 14.260717 +365.7 22.904637 +370.5 14.470691 +527.4 10.857393 +568.2 9.335083 +573.3 16.990376 +672.1 6.675416 +674.1 9.063867 +689.1 5.529309 +719.6 12.624672 +720.5 5.293088 +730.3 9.623797 +732 6.019248 +876.7 8.521435 +892.3 5.11811 +893.4 12.755906 +895.9 8.521435 +933.3 15.511811 +934.6 5.153106 +1095 17.156605 +1095.7 9.195101 +1096.7 11.706037 +1240.2 5.730534 +1245.4 9.781277 +1246.3 9.308836 +1247.4 9.378828 +1262.2 7.664042 +1263.3 10.63867 +1297.8 15.144357 +1298.9 40.726159 +1299.8 11.023622 +1300.9 7.664042 +1316.5 6.439195 +1406.6 6.552931 +1407.5 8.337708 +1408.3 22.948381 +1409.2 24.164479 +1448.6 6.841645 +1450.4 5.826772 +1609.6 35.92301 +1610.6 43.552056 +1611.4 32.3972 +1612.2 73.228346 +1612.9 24.033246 +1614 6.412948 +1798 5.634296 +1811.6 16.31671 +1812.6 51.75853 +1813.5 100 +1814 5.52056 +1814.5 95.713036 +1815.2 5.380577 +1815.7 90.376203 +1816.4 26.701662 +1817 6.299213 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAc2-II +# InChI = InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 +# InChIKey = KQQGGCZHLHGDHS-ZZBLBEGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 150374.003056 +# MSLevel = MS2 +# IonizedPrecursorMass = 1833.00 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +311.2 5.594631 +365.4 11.535848 +366.5 6.498471 +370.5 10.733945 +406.9 4.308529 +572.7 5.395855 +573.4 2.759089 +689.4 4.193 +730.2 7.385321 +731.6 3.929664 +735.3 5.293918 +893.3 5.071356 +896.1 2.19334 +932.3 2.091403 +938.9 2.54842 +1054.8 2.028542 +1099.7 2.303772 +1100.7 3.396194 +1101.9 4.621135 +1257.5 2.011553 +1258.4 3.508325 +1261 2.271492 +1262.4 6.50017 +1263.3 24.396874 +1264.2 11.647978 +1266.5 2.528033 +1460.9 10.263337 +1462.2 3.540605 +1463.3 4.656813 +1464.7 45.124023 +1465.3 3.168536 +1465.9 21.831464 +1467 25.280326 +1626.1 4.432552 +1627.1 3.380904 +1628.1 7.388719 +1629.4 3.469249 +1630.5 3.024125 +1670.3 2.686035 +1670.9 2.799864 +1828.2 2.629969 +1829.1 10.282025 +1829.8 40.468909 +1830.7 66.904519 +1831.2 2.528033 +1831.8 100 +1832.4 7.531431 +1832.9 58.545702 + +# SampleName = Man6GlcNAc-I +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H +# InChIKey = QYQYSHKAXQIILT-KIVOQAIISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.5 3.240961 +370.4 35.312747 +371.2 100 +372.1 34.125099 +372.7 4.209554 +487.5 4.22275 +498.2 3.634204 +532.2 12.182634 +533.1 22.290842 +534.1 22.135128 +648.2 3.948271 +694.1 5.932964 +695.3 19.564529 +811.2 4.381103 +856 8.936395 +857.4 15.518606 +858.3 6.592769 +1018.6 4.771708 +1020.6 3.024545 +1180.3 3.602534 +1181.7 8.923199 +1182.9 5.238849 +1342 3.668514 +1343 3.932436 + +# SampleName = Man4GlcNAc-III +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H +# InChIKey = MYTOWJLGBGQJFW-DJSWZIGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 9.725201 +370.4 33.076408 +371.1 100 +372.1 17.5 +532.4 26.018767 +533.2 45.723861 +534.1 11.588472 +694.3 18.592493 +695.2 37.754692 +696.1 10.207775 +856.5 9.644772 +857.4 12.600536 +858.1 4.475871 +1019.1 7.72118 +1020 4.63941 + +# SampleName = Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H +# InChIKey = VEJMLLWTNKQWKM-SHYLFXLQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.4 4.111331 +325.1 4.898276 +370.1 10.371574 +370.8 100 +371.6 29.471602 +372.3 10.316474 +487.3 3.310257 +532.2 17.928793 +533 52.274654 +534.2 16.38881 +693.6 3.440237 +694.2 17.137609 +695.2 45.973439 +695.9 10.863238 +696.6 2.784685 +856.2 5.9141 +856.9 22.252049 +857.8 3.565979 +858.6 3.019214 + +# SampleName = 6-Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = PCXILZGGAZMMMY-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 7.094156 +370.5 37.591991 +371.2 78.030303 +372.1 11.850649 +486.5 3.874459 +487.3 4.837662 +532.1 28.198052 +533 100 +533.7 29.1829 +534.4 6.715368 +694.1 7.164502 +694.9 10.097403 +695.8 10.454545 +856 3.538961 +856.9 3.149351 +1019.4 8.739177 + +# SampleName = Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H +# InChIKey = VEJMLLWTNKQWKM-SHYLFXLQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.6 7.477267 +325.6 4.185125 +370.4 27.908603 +371.1 62.975052 +371.9 19.512707 +487 2.972721 +531.9 2.842154 +532.5 42.947074 +533.3 30.28678 +534.1 7.72208 +648.7 2.590347 +649.9 2.061087 +694 26.48636 +694.8 98.134763 +695.6 30.776405 +696.3 10.477967 +855.9 32.618326 +856.7 71.438564 +857.6 100 +858.4 27.069247 + +# SampleName = Man4GlcNAc-III +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H +# InChIKey = MYTOWJLGBGQJFW-DJSWZIGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.7 4.415301 +370.2 6.404372 +370.8 61.004098 +371.5 23.504098 +372.3 5.17418 +532.1 7.465847 +532.8 47.943989 +533.7 14.310109 +534.4 5.416667 +648.7 3.944672 +694.2 39.248634 +695 100 +695.9 39.65847 +696.5 3.647541 +855.5 6.844262 +856.2 32.04235 +856.8 6.588115 +857.3 58.995902 +858.3 16.413934 +1017.4 3.043033 +1018 50.157104 +1019 78.620219 +1019.8 58.743169 +1020.6 26.564208 + +# SampleName = Man5GlcNAc-V +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(68-35-25(55)22(52)16(46)9(2-40)63-35)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H +# InChIKey = GQZDMSIXKBSDIE-VYWZMOGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.3 6.73132 +370.3 14.613672 +370.9 100 +371.6 27.042925 +372.4 5.387917 +487 5.480127 +532.6 50.190779 +533.4 34.705882 +534.3 5.020668 +694.2 38.950715 +695.1 83.81558 +695.9 28.410175 +696.6 6.631161 +856.5 29.332273 +857.4 22.321145 +858.4 12.806041 +1018.5 22.702703 +1019.4 20.111288 +1020.3 5.154213 +1180 20.063593 +1180.9 51.685215 +1181.8 31.732909 +1182.6 10.151033 + +# SampleName = Man5GlcNAc-VI +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H +# InChIKey = NXBYDDNSZRJOFU-LHSMGOMTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.3 10.583681 +370.3 22.001191 +371 100 +372 58.016677 +532.3 10.494342 +533.2 22.173913 +534 12.132222 +695.1 6.390709 +857.5 5.078023 + +# SampleName = Man4GlcNAc-III +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H +# InChIKey = MYTOWJLGBGQJFW-DJSWZIGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 12.839028 +326.1 4.491018 +370.2 13.289891 +370.9 100 +371.8 53.046847 +372.5 6.826347 +487.4 5.477281 +532.2 13.159563 +533.2 35.110955 +534.1 13.349771 +694.4 4.857344 +695.2 11.570976 +696.1 7.42515 +857.9 3.338147 + +# SampleName = 6-Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = PCXILZGGAZMMMY-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 6.864087 +353.9 3.537046 +370.5 31.925437 +371.2 100 +372.1 45.257197 +406.2 3.440302 +487.1 7.317131 +531.9 3.079283 +532.6 21.434639 +533.5 42.897593 +534.3 9.280321 +696.1 4.348749 + +# SampleName = 3-Man4GlcNAc +# InChI = InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H +# InChIKey = VPXQDSQTNRAFDT-QXSVNXTDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 11.475149 +326 3.902333 +370.5 47.949573 +371.2 100 +372.1 36.443994 +487.1 3.179249 +532.3 9.388494 +533.3 20.17099 +534.2 8.456745 +695 2.198232 + +# SampleName = 6-Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = PCXILZGGAZMMMY-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.3 5.550936 +371.1 62.259182 +371.8 7.699238 +486.7 5.017325 +532.3 58.281358 +533.1 100 +533.9 23.125433 +534.5 5.647956 +694.6 19.438669 +695.5 18.385308 +696.4 9.76438 +856.6 10.859321 +857.4 18.350658 +858.8 4.393624 +922.5 7.130977 +1017.7 7.290367 +1018.5 32.467082 +1019.4 62.106722 +1020.2 15.904366 +1020.9 7.442827 + +# SampleName = 3-Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H +# InChIKey = RTIMYFZVHHPZAG-JXHJNBNASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 3.755595 +371 9.982095 +532.1 2.516562 +532.9 7.856759 +695 3.966876 +856.1 47.090421 +857.1 100 +857.9 28.854073 +858.6 8.258729 + +# SampleName = Man5GlcNAc-I +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H +# InChIKey = YVZKSYNNHASHOV-IHJPYWPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.6696999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.1 14.393633 +370.8 100 +371.6 40.415486 +372.2 8.255767 +405 8.997707 +532.3 12.073385 +533.2 21.340888 +694.1 20.666397 +857.2 8.336706 +1019.6 8.080399 +1112.6 10.96722 + +# SampleName = Man4GlcNAc-IV +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = APFDGFTWPXUJGF-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 5.492905 +370.3 15.023649 +370.9 100 +371.6 19.131192 +372.4 4.901668 +532.2 14.07767 +532.9 41.448842 +533.7 15.334827 +694.2 5.870052 +695.1 14.227035 +695.9 4.071446 +856.4 14.276824 +857.1 6.603186 +857.9 11.747573 +858.6 3.288524 +1019.2 5.616131 + +# SampleName = Man5GlcNAc-IV +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)68-35-25(55)22(52)16(46)9(2-40)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H +# InChIKey = LNNJBNAGXRYVCJ-VYWZMOGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.6696999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 9.193742 +370.5 42.503008 +371.2 100 +372.1 37.268351 +487.3 5.149218 +532.5 16.799037 +533.4 30.565584 +534.2 6.666667 +695.1 5.936221 + +# SampleName = 6-Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = PCXILZGGAZMMMY-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 7.339519 +371.1 28.410231 +371.9 6.135908 +532.2 18.743731 +532.9 100 +533.8 41.750251 +534.4 10.687061 +693.9 6.905717 +694.8 21.446841 +695.7 14.628887 +696.5 3.911735 +855.1 4.017051 +856.2 4.380642 +856.9 8.528084 +857.8 4.711635 +1017.9 10.391174 +1018.6 20.428786 +1019.4 51.604814 +1020.5 18.588265 + +# SampleName = Man6GlcNAc-III +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = NHYZSWZDJSUGSF-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.1 7.220779 +370.3 13.352273 +371 100 +372 55.373377 +487.3 3.474026 +532.2 11.720779 +533.1 53.181818 +534.1 15.349026 +648.6 3.041396 +694 9.667208 +694.7 22.711039 +695.6 28.449675 +696.4 11.079545 +856.2 4.412338 +857.4 8.563312 +858.5 3.559253 +1019.4 4.377435 +1020.3 5.068994 +1182.4 3.095779 +1342.3 3.155032 +1344.1 4.768669 + +# SampleName = Man5GlcNAc-II +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H +# InChIKey = OZVKYBCQBZVIMQ-UFMFXXDWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.3 13.532033 +370.9 100 +532.2 12.011142 +533 34.016713 +694.2 46.250696 +695.1 79.721448 +856.4 25.415042 +857.3 32.066852 +1017.8 11.125348 +1018.6 34.033426 +1019.6 19.130919 +1179.8 17.130919 +1180.8 38.48468 +1181.8 24.791086 + +# SampleName = Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H +# InChIKey = ZJOAKTKXOWGFSP-SZWKDZKVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.3 5.319324 +370.3 41.532756 +371.1 100 +371.8 23.259168 +532.2 16.796457 +532.9 37.082818 +533.8 13.129378 +694.4 19.561187 +695.3 28.512567 +696.2 10.105068 +856.3 7.855377 +857.4 15.403791 +858.3 6.697569 +1018.9 6.58426 +1019.8 6.260816 + +# SampleName = Man5GlcNAc-VI +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H +# InChIKey = NXBYDDNSZRJOFU-LHSMGOMTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 23.224611 +325.8 12.535211 +354.1 7.916976 +370.5 53.921423 +371.4 100 +372.3 27.16086 +533.2 9.429207 +534.1 5.794663 + +# SampleName = Man4GlcNAc-III +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1/f/h33H +# InChIKey = MYTOWJLGBGQJFW-DJSWZIGGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 12.475811 +325.6 3.217985 +326.3 2.485487 +370.4 30.728515 +371.1 100 +372.1 28.958452 +487 3.513375 +488 3.507684 +532.6 19.180421 +533.5 24.371087 +534.2 8.360842 +694.3 4.845191 +695.3 7.450199 +696.2 5.200341 +858 2.307911 + +# SampleName = 3-Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H +# InChIKey = RTIMYFZVHHPZAG-JXHJNBNASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 7.247668 +370.4 19.448698 +370.9 100 +371.4 2.420994 +372.2 7.953501 +486.5 3.295281 +532.2 12.633997 +533 34.539886 +533.8 9.594877 +694 2.904079 +694.8 6.757622 +695.6 3.032159 +856.2 5.469859 +857.1 11.556453 +858 6.071279 + +# SampleName = Man5GlcNAc-IV +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)68-35-25(55)22(52)16(46)9(2-40)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H +# InChIKey = LNNJBNAGXRYVCJ-VYWZMOGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.6696999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.4 5.941009 +325.1 19.175551 +326.1 15.501066 +353.9 6.418621 +370.4 34.420753 +371.1 100 +372.1 44.328358 +533.1 7.088131 +534 6.513149 + +# SampleName = Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H +# InChIKey = VEJMLLWTNKQWKM-SHYLFXLQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.5 4.459398 +325.3 5.157143 +370.3 31.639098 +371 100 +372 20.62406 +532.2 18.992481 +533 47.503759 +533.8 21.345865 +534.4 2.727068 +649.3 2.181955 +694.2 16.729323 +695.1 38.293233 +696 18.676692 +856.2 6.78797 +857.1 19.759398 +858 9.631579 + +# SampleName = Man6GlcNAc-III +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = NHYZSWZDJSUGSF-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 6.527488 +325.8 5.574113 +353.6 3.740431 +370.2 14.523312 +370.8 100 +371.7 32.954071 +372.4 6.990257 +436.1 3.61517 +486.9 4.057063 +496.2 3.068894 +529.8 3.455115 +532.3 7.36604 +533.1 64.613779 +534.2 7.310369 +648.9 3.284621 +656 3.764788 +687.3 4.60682 +694.2 11.134308 +695.1 35.560195 +695.9 33.141962 +858.3 4.098817 +1018.3 4.21364 +1020.2 4.784273 +1180.9 6.607516 +1343.1 3.072373 + +# SampleName = Gal2GlcNAc2Man3GlcNAc2 +# InChI = InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1 +# InChIKey = GRHWEVYJIHXESA-HBHDJDHDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149400.55215200005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1791.00 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +324.4 2.204176 +365 21.484919 +365.8 57.617943 +366.5 7.67208 +370.8 13.016241 +527 14.864656 +527.9 6.102088 +570.6 2.219644 +572.8 8.557618 +573.4 8.279196 +574.8 6.763341 +688.2 3.360402 +689.7 8.627224 +721.8 3.932715 +734.6 4.713844 +735.8 3.426141 +737 6.102088 +869.9 6.639598 +891.8 3.054911 +892.9 2.532869 +893.5 2.629544 +896.1 2.726218 +896.8 16.376643 +897.4 2.463264 +898.2 21.747873 +899.1 4.385151 +1052.7 2.157773 +1053.3 4.737046 +1054 16.887084 +1055.1 13.596288 +1058.2 4.087394 +1058.8 10.297757 +1059.6 28.441609 +1060.3 14.822119 +1061 3.279196 +1100 2.177108 +1100.9 3.302398 +1217 2.165507 +1219.9 2.030162 +1243.8 3.890178 +1260.8 2.973705 +1261.5 11.875483 +1262.6 16.929621 +1263.5 3.673627 +1407.3 3.650425 +1417.8 9.543697 +1418.8 3.333333 +1419.4 16.206497 +1420 2.95437 +1420.7 15.096674 +1422.6 19.659706 +1423.4 44.895592 +1424.5 86.001547 +1425.3 50.193349 +1426 21.527456 +1426.5 6.105955 +1626.5 3.553751 +1628.2 4.381284 +1782.2 2.099768 +1786.1 5.425367 +1787 20.533643 +1787.8 51.314772 +1788.6 6.666667 +1789.2 100 +1789.7 4.276875 +1790.3 58.275329 +1791 32.996906 + +# SampleName = Man7GlcNAc2-I +# InChI = InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-58-49(38(83)29(74)18(7-65)97-58)106-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)10-90-52-42(87)46(103-53-39(84)34(79)25(70)14(3-61)93-53)30(75)21(99-52)11-91-57-48(37(82)28(73)17(6-64)96-57)105-54-40(85)35(80)26(71)15(4-62)94-54/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,55-,56+,57+,58-/m1/s1 +# InChIKey = LWZOTQFXKGNRCE-JJEIFUTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148453.65034400037 +# MSLevel = MS2 +# IonizedPrecursorMass = 1708.00 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +325.1 2.399796 +334 1.924943 +365.3 6.073526 +365.9 1.15905 +366.6 2.208323 +370.5 1.94026 +486.6 1.192239 +528.1 4.30942 +573.1 5.598672 +574.1 6.290528 +575.6 1.302017 +688.6 1.817718 +689.4 7.161093 +690.8 6.711769 +699.7 1.174368 +736 2.900179 +852.2 1.455195 +856.7 1.130968 +898.3 1.27904 +1013.8 2.356395 +1014.8 1.27904 +1059.3 3.847332 +1060.4 1.868777 +1175.5 5.042124 +1176.8 2.647434 +1221.5 1.901966 +1222.4 2.057697 +1336.1 14.513658 +1337 17.883584 +1338 14.133265 +1338.9 15.598672 +1353.5 2.621905 +1383.5 2.356395 +1384.6 4.296656 +1543.5 2.333418 +1544.4 7.209599 +1545.3 12.297677 +1546 10.347204 +1546.7 4.914475 +1571.1 1.273934 +1610.7 2.251723 +1655 1.610927 +1704.9 4.084759 +1705.7 21.072249 +1706.5 68.394179 +1707.5 100 +1708.1 15.085525 +1708.8 42.864437 +1709.4 6.333929 + +# SampleName = Man7GlcNAc-III +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = SXGUPPZEIHABJP-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.3 12.938523 +371.2 31.640494 +372.3 5.53291 +532.4 10.38423 +533.3 12.910124 +695.4 5.496158 +856.7 11.460074 +857.7 18.008687 +1020 4.829602 +1180 8.112262 +1181.2 6.889409 +1182 12.27865 +1342.1 6.789175 +1343.1 11.314734 +1343.9 5.26562 +1503.6 22.201804 +1504.4 65.753425 +1505.6 100 +1506.4 25.158704 +1507.2 7.567658 + +# SampleName = Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1/f/h27H +# InChIKey = VEJMLLWTNKQWKM-SHYLFXLQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.7 4.193679 +532.2 3.386143 +533 3.193274 +694.4 10.676661 +695.3 11.061588 +696.3 3.405592 +855.4 2.705429 +856.1 42.423015 +856.9 100 +857.7 58.387358 +858.5 17.418963 + +# SampleName = 6-Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = PCXILZGGAZMMMY-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +367.4 3.682642 +370.2 13.146263 +371 84.181773 +371.7 12.652098 +372.3 10.317854 +532.2 42.786193 +533 100 +533.9 35.857959 +694 5.271915 +694.8 22.148001 +695.7 9.734294 +856.5 3.22076 +857.3 8.244351 +1018.3 5.982121 +1019.2 12.947604 + +# SampleName = Man6GlcNAc-II +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = BGVLLILAMOOZBG-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.4 2.103141 +325.1 9.218402 +326 2.117734 +370.4 31.313381 +371.1 100 +372 41.207024 +372.7 2.896364 +487.3 3.539451 +532.4 16.277517 +533.3 31.733861 +534.1 17.162998 +694.6 7.625526 +695.6 8.491219 +696.5 3.252535 +856.3 5.612169 +857.2 13.235221 +858.1 6.905763 +1018.2 2.162998 +1019.1 4.771209 +1020.2 2.517932 +1180.6 2.276527 +1181.6 3.091764 +1343.9 2.5674 + +# SampleName = Man6GlcNAc-I +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H +# InChIKey = QYQYSHKAXQIILT-KIVOQAIISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 21.212046 +371.2 48.82745 +372.1 19.254505 +532.3 7.321649 +533.1 16.460133 +694.4 8.146137 +695.3 12.325352 +696.2 5.936806 +856.2 7.815354 +857.2 20.617132 +858.2 16.936559 +1018.7 7.363614 +1019.6 14.127376 +1020.5 7.059985 +1179.9 10.209825 +1180.8 17.324118 +1181.6 27.746235 +1182.7 10.185139 +1341.4 9.555665 +1342 37.274747 +1342.9 85.682548 +1343.7 100 +1344.6 46.358924 + +# SampleName = GlcNAc2Man2GlcNAcManGlcNAc2 +# InChI = InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(24(11-69)91-51(27)89)99-55-31(63-18(5)75)41(85)46(25(12-70)97-55)100-56-44(88)48(102-58-50(43(87)36(80)23(10-68)96-58)104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)47(101-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1 +# InChIKey = MNWJVLHNHTWDPE-UVHZPMDKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149426.82647599987 +# MSLevel = MS2 +# IonizedPrecursorMass = 1670.00 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +325.1 5.191066 +365.6 36.470436 +366.3 5.855926 +370.4 28.272657 +371.5 13.400465 +527.3 9.554609 +528.1 9.599793 +546.2 5.383424 +567.9 20.720372 +568.8 49.057578 +569.4 9.167312 +572.9 39.323522 +573.8 86.341337 +574.5 15.375678 +575.4 3.653499 +689.7 10.015492 +729.6 7.215337 +730.6 33.565711 +731.4 12.510973 +734.8 4.867028 +735.7 18.951717 +736.4 6.80093 +891.5 12.246321 +892.7 22.024271 +893.5 7.640072 +896.5 4.209915 +897.4 11.50142 +898.3 4.663052 +932.7 4.395817 +933.5 6.684741 +934.6 4.737929 +937.4 3.880713 +938.2 19.042086 +939.1 18.835528 +940 7.096566 +1059.2 4.506842 +1094.2 6.546605 +1094.9 12.172734 +1095.6 29.886393 +1096.5 15.207849 +1098.9 4.283501 +1099.6 30.635167 +1100.1 3.391428 +1100.7 66.008262 +1101.5 18.151304 +1102.3 10.938549 +1216.8 3.024787 +1260.6 8.186161 +1261.3 28.246837 +1262.3 67.247612 +1263.3 45.571908 +1264.1 17.38962 +1296.4 3.085463 +1297 7.27214 +1297.7 25.53576 +1298.5 23.831655 +1299.4 26.955848 +1300.2 5.400207 +1302.1 6.50142 +1302.8 19.364833 +1303.8 21.585334 +1304.6 7.984766 +1463.3 9.89543 +1464 53.743868 +1464.8 78.582494 +1465.8 100 +1466.9 44.629486 +1467.6 6.559515 +1665.7 4.515879 +1666.4 22.011361 +1667.2 34.675962 +1668.1 73.353989 +1668.9 32.804028 +1669.7 26.181255 +1670.3 5.340821 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II +# InChI = InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1 +# InChIKey = XLVQONNNXNCFCA-KKAKRDGQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149316.09425600004 +# MSLevel = MS2 +# IonizedPrecursorMass = 1978.00 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.7 31.348125 +381 4.580252 +412 4.398599 +468.8 4.385623 +516.7 11.210588 +664.2 4.697029 +719.9 14.363566 +730.3 10.873232 +819.1 16.14117 +821.6 4.852731 +827.6 4.424549 +882.2 7.603477 +891.4 10.834306 +893.7 13.896458 +909.6 6.53951 +912.6 4.372648 +940.2 4.255871 +1009.6 4.593227 +1052.6 4.995459 +1056.8 4.242896 +1095 14.674971 +1246.5 11.028935 +1250.6 5.203062 +1256.5 12.53406 +1258 5.07331 +1265.9 4.826781 +1296.2 20.332166 +1362.3 4.268847 +1408.7 20.929026 +1409.6 20.526794 +1449.1 6.007526 +1450 7.46075 +1459 8.317114 +1459.9 34.033995 +1460.7 6.682237 +1461.6 8.08356 +1469.5 4.074218 +1557.1 4.554301 +1578.6 4.333723 +1609.7 16.776956 +1610.9 44.375243 +1611.7 14.428442 +1612.4 4.307772 +1653.1 4.398599 +1771.6 5.07331 +1772.7 19.527702 +1773.6 17.451667 +1774.3 10.964059 +1775.5 5.812897 +1796.9 14.59712 +1827.1 16.789931 +1891.8 5.566368 +1950.6 39.237057 +1973 16.608278 +1974 30.46581 +1974.7 100 +1975.4 29.375892 +1976.1 98.910082 +1976.8 36.019203 +1977.6 91.099001 + +# SampleName = Man6GlcNAc-I +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H +# InChIKey = QYQYSHKAXQIILT-KIVOQAIISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 13.466013 +326 14.929577 +368.2 5.296999 +370.6 48.418044 +371.4 100 +372.2 43.070014 +486.3 4.466218 +487.6 6.352317 +532.8 14.543784 +533.5 7.785262 +534.1 9.565217 +856.5 4.255971 + +# SampleName = 3-Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H +# InChIKey = RTIMYFZVHHPZAG-JXHJNBNASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 4.326983 +370.2 4.934059 +370.8 100 +371.5 13.479171 +372.3 5.400879 +486.6 2.729747 +532.1 16.470588 +532.9 47.26816 +533.9 10.374712 +649.2 2.007327 +694 6.062382 +694.9 16.790873 +695.6 5.583002 +696.3 3.301235 +855.7 14.490266 +856.4 49.612728 +857.2 92.75696 +858.2 38.6435 +858.7 2.323634 + +# SampleName = Man5GlcNAc-VI +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H +# InChIKey = NXBYDDNSZRJOFU-LHSMGOMTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 14.473841 +326.2 5.963139 +370.4 22.568371 +371.2 100 +372 24.482759 +532.6 14.348989 +533.2 8.802021 +533.8 20.677765 +694.8 7.19679 + +# SampleName = 3-Man3GlcNAc +# InChI = InChI=1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1/f/h27H +# InChIKey = RTIMYFZVHHPZAG-JXHJNBNASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149044.31653999994 +# MSLevel = MS2 +# IonizedPrecursorMass = 857.30 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 6.006634 +370.2 3.077696 +370.8 100 +371.5 6.84893 +372.3 5.304051 +532.2 12.151975 +533 25.439743 +534.2 4.426576 +694.2 2.438436 +695.1 5.370389 +856.3 3.809428 +857.1 7.05297 +858.1 3.043522 + +# SampleName = GalGlcNAc2Man3GlcNAcFucGlcNAc-II +# InChI = InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)109-62-53(44(90)35(81)22(9-70)102-62)111-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1 +# InChIKey = NLSKTRPDDPYIMQ-UNNYNMINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148395.4667720002 +# MSLevel = MS2 +# IonizedPrecursorMass = 1774.00 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.2 24.517826 +366 15.06429 +367.3 8.082992 +370.9 2.20339 +517.1 5.321449 +527.8 2.393337 +573.6 5.195792 +574.4 3.45412 +678.2 3.985973 +689.3 7.025132 +689.9 2.104033 +719.3 2.781999 +720.2 2.066043 +730.1 6.887785 +730.7 2.635885 +851.6 2.352425 +891.1 2.180012 +891.8 3.758036 +892.6 8.901227 +893.4 4.47107 +894 5.818235 +896.2 3.281707 +897.7 4.079486 +1001.7 2.390415 +1042.8 6.81765 +1043.9 7.688486 +1045 3.030392 +1053.6 3.828171 +1060 3.281707 +1060.9 2.077732 +1072.9 3.366452 +1083.5 4.023963 +1096.2 2.188778 +1100.6 3.942139 +1203.6 4.327878 +1204.4 3.947984 +1205.2 8.375219 +1206.2 17.738165 +1207.2 5.087668 +1245.8 5.125658 +1246.7 3.375219 +1256.3 14.415546 +1257.5 22.405026 +1258.3 10.210403 +1264.5 4.003507 +1402.8 2.142022 +1404.2 4.292811 +1405.9 3.86616 +1406.6 2.253068 +1407.1 33.693746 +1408 34.219755 +1408.6 15.423729 +1409.2 51.811806 +1410.2 15.298071 +1411.1 4.202221 +1425.4 4.158387 +1568.2 3.459965 +1568.9 2.676797 +1569.4 25.008767 +1570.1 15.298071 +1571 25.011689 +1572 22.118644 +1572.6 3.036236 +1612.2 2.70602 +1627.8 2.776154 +1631.2 3.226184 +1771 3.20865 +1771.6 39.041496 +1772.4 65.341905 +1773.2 64.903565 +1774 100 +1775.1 81.560491 +1775.7 7.960257 +1776.3 3.664524 + +# SampleName = 3-Man4GlcNAc +# InChI = InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H +# InChIKey = VPXQDSQTNRAFDT-QXSVNXTDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.3 13.220309 +371 100 +371.5 4.045802 +372.1 12.673531 +532.2 22.883011 +533 48.890467 +534 15.918693 +694.3 7.058406 +695.1 15.597373 +696 4.592579 +856.4 3.23096 +857.2 5.805077 +1017.7 9.098171 +1018.5 25.510385 +1019.4 46.724658 +1020.3 20.220131 + +# SampleName = Man6GlcNAc-IV +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H +# InChIKey = DZKRQYUJSWFLIP-KUODOYKHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.1 11.324162 +370.5 36.225279 +371.2 100 +372.2 23.215821 +532.4 17.549441 +533.3 32.975064 +534.1 8.736028 +694.5 7.705933 +695.4 9.269132 +696.3 5.120378 +856.2 5.294067 +857.1 11.306965 +857.9 6.892519 +858.6 3.377472 +1019.7 3.926053 + +# SampleName = Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H +# InChIKey = ZJOAKTKXOWGFSP-SZWKDZKVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.6 9.644087 +325.4 5 +370.5 24.213548 +371.3 100 +372.1 25.011481 +486.6 9.115959 +532.3 43.605052 +533.3 38.432836 +534.2 16.567164 +693.8 11.917336 +694.5 19.667049 +695.3 45.017222 +695.9 19.856487 +855.7 5.005741 +856.5 9.138921 +857.9 14.064294 +1017.9 5.970149 +1019.1 13.650976 +1019.8 7.698048 + +# SampleName = Man6GlcNAc-III +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = NHYZSWZDJSUGSF-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +311.3 4.652174 +325.1 47.98419 +325.7 10.486166 +353.4 7.162055 +370.4 24.15415 +371 100 +371.9 51.699605 +372.6 20.56917 +487.1 8.256917 +529.4 5.632411 +531.8 8.944664 +532.8 21.162055 +533.5 5.960474 +534.3 14.027668 +695.4 15.407115 +856.4 6.683794 +1017.6 4.324111 +1156.7 4.209486 + +# SampleName = Man5GlcNAc-VI +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-36-28(58)30(20(50)14(66-36)7-60-34-26(56)22(52)16(46)9(2-40)62-34)68-37-32(25(55)19(49)11(4-42)64-37)70-38-31(24(54)18(48)12(5-43)65-38)69-35-27(57)23(53)17(47)10(3-41)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-/m1/s1/f/h39H +# InChIKey = NXBYDDNSZRJOFU-LHSMGOMTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.3 8.74909 +370.8 100 +371.6 22.785732 +372.4 8.377821 +532.1 12.051686 +532.9 44.21257 +533.7 12.5091 +694.6 15.712206 +695.6 14.838631 +856.2 22.785732 +857.2 37.272507 +858 14.025722 +1017.9 9.31934 +1018.9 14.66877 +1019.8 11.203591 +1179.6 6.833293 +1180.4 20.371269 +1181.3 27.735986 +1182.1 13.188546 + +# SampleName = Man6GlcNAc-V +# InChI = InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-40-29(64)25(60)18(53)10(2-46)72-40)79-43-37(28(63)21(56)12(4-48)74-43)81-44-36(27(62)20(55)13(5-49)75-44)80-41-30(65)26(61)19(54)11(3-47)73-41/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H +# InChIKey = BYNNHMOKYKVNMF-AXPJNKMQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 27.246835 +371.2 100 +371.8 8.987342 +372.4 19.802215 +532.3 22.72943 +533.2 38.014241 +534.3 12.590981 +694.7 19.157437 +695.8 17.836234 +856.8 8.840981 +857.8 30.834652 +1018.3 19.695411 +1019.2 40.506329 +1020.1 19.936709 +1179.9 7.911392 +1181 31.867089 +1182.2 14.968354 +1341.2 7.203323 +1341.9 22.325949 +1342.9 71.400316 +1343.9 74.248418 +1344.8 32.120253 + +# SampleName = Man6GlcNAc-VI +# InChI = InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H +# InChIKey = MFJUBYIWHUWRJW-AXPJNKMQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 25.948869 +371.1 86.735497 +372 17.767945 +532.5 31.317601 +533.7 38.888889 +694 8.023599 +810.5 8.33825 +812 8.289086 +856.1 27.581121 +857 73.274336 +857.9 36.40118 +858.6 21.317601 +1018.6 23.441495 +1019.6 51.248771 +1020.6 13.402163 +1157.7 10.196657 +1179.6 10.884956 +1180.9 16.302852 +1181.8 14.955752 +1342 51.307768 +1342.6 8.348083 +1343.1 88.023599 +1344.2 100 +1345 38.731563 + +# SampleName = Man5GlcNAc-II +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H +# InChIKey = OZVKYBCQBZVIMQ-UFMFXXDWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 17.685617 +370.8 100 +371.7 19.576453 +532.3 12.371108 + +# SampleName = Man4GlcNAc-IV +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = APFDGFTWPXUJGF-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 4.195594 +370.3 15.889519 +370.9 100 +371.8 16.34012 +372.4 3.160881 +532.2 8.785047 +533 32.076101 +533.8 16.688919 +648.6 3.396195 +694.2 9.556075 +695.1 17.990654 +695.8 4.576101 +696.5 6.754005 +855.9 34.429239 +856.5 6.960948 +857.1 75.016689 +858.1 28.721629 +858.7 3.995327 +1017.9 17.273031 +1018.6 44.242323 +1019.6 65.020027 +1020.5 22.513351 + +# SampleName = Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H +# InChIKey = ZJOAKTKXOWGFSP-SZWKDZKVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.6 12.044271 +325.3 5.338542 +369.7 10.540365 +370.5 37.727865 +371.2 100 +372.2 45.93099 +372.8 6.171875 +532.6 22.532552 +533.3 38.91276 +534.2 10.436198 +693.8 9.309896 +694.7 14.667969 +696 14.485677 +857 6.263021 +1018.7 5.097656 + +# SampleName = ManGlcNAcFucGlcNAc +# InChI = InChI=1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)25(43)45-12(6-33)23(24)49-26-13(29-8(2)34)17(38)22(11(5-32)47-26)48-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1 +# InChIKey = ASOANYACTYMGJF-HFGADFBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148712.68206399996 +# MSLevel = MS2 +# IonizedPrecursorMass = 882.00 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +324.7 2.986513 +353.3 1.933205 +365.4 26.570328 +366.2 15.966602 +370.2 4.078356 +370.9 15.568401 +371.5 1.374438 +403.2 1.284522 +511.3 7.604367 +512 10.700064 +513.3 1.92036 +515.9 4.906872 +516.6 21.053308 +517.4 2.010276 +526.8 1.053308 +573.3 8.272319 +574.3 8.342967 +627.9 1.245986 +672.2 1.284522 +688.6 1.438664 +689.4 1.162492 +690.2 2.83237 +692.3 1.490045 +703.8 1.014772 +719.9 1.457932 +720.6 1.586384 +729.6 1.053308 +735.2 24.30957 +736.1 20.873475 +736.8 3.872832 +737.4 1.162492 +785 3.102119 +824.5 1.35517 +835.4 1.201028 +836.1 1.213873 +836.8 1.233141 +864 1.233141 +880.7 8.156712 +881.4 100 +882.3 56.300578 +883.2 4.489403 + +# SampleName = Man4GlcNAc-II +# InChI = InChI=1/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1/f/h33H +# InChIKey = ZJOAKTKXOWGFSP-SZWKDZKVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.7 32.767606 +371.4 39.028169 +531.9 8.767606 +532.6 37.15493 +533.4 7.190141 +579.4 8.774648 +693.8 9.978873 +695 100 +695.9 64.260563 +745.4 5.373239 +856 11.619718 +856.8 39.359155 +857.7 46.619718 +858.5 8.887324 +894.8 12.612676 +987.8 5.464789 +1018 40.915493 +1018.9 86.901408 +1019.8 44.577465 +1020.6 22.901408 +1043.7 8.985915 + +# SampleName = GlcNAc2Man3GlcNAcFucGlcNAc +# InChI = InChI=1S/C56H94N4O40/c1-13-29(70)39(80)42(83)53(88-13)86-12-24-45(37(78)25(49(85)89-24)57-14(2)66)96-52-28(60-17(5)69)38(79)44(22(10-65)94-52)97-54-43(84)46(98-56-48(41(82)33(74)21(9-64)93-56)100-51-27(59-16(4)68)36(77)31(72)19(7-62)91-51)34(75)23(95-54)11-87-55-47(40(81)32(73)20(8-63)92-55)99-50-26(58-15(3)67)35(76)30(71)18(6-61)90-50/h13,18-56,61-65,70-85H,6-12H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55-,56+/m0/s1 +# InChIKey = DWCNMHMZSYJSGO-IMJCQESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148448.29019199984 +# MSLevel = MS2 +# IonizedPrecursorMass = 1612.00 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.5 0.543511 +689.5 0.751258 +892.7 0.97007 +893.7 0.963783 +1043.9 0.759809 +1094.5 1.102364 +1095.2 3.506036 +1095.8 0.537726 +1096.4 1.4917 +1097.3 0.93159 +1207.5 0.711519 +1244.9 0.699698 +1245.8 0.639839 +1246.6 0.721076 +1247.3 0.764336 +1406.5 2.728873 +1407.3 5.54326 +1408.2 11.380785 +1409.3 8.918511 +1410.1 2.804326 +1410.8 0.551056 +1593.4 0.547535 +1608.9 3.485915 +1609.6 28.395372 +1610.5 94.341046 +1611.3 70.900402 +1612.2 100 +1613.1 43.938632 +1613.8 6.846076 +1614.5 0.815141 +1615.3 0.667757 + +# SampleName = GalGlcNAcMan3GlcNAc2-I +# InChI = InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1 +# InChIKey = OGFVOAQTTIHERB-ITFZWLBUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149532.74808800005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1426.00 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.1 6.461001 +365.8 13.160652 +366.7 1.393481 +370.4 2.019208 +371.3 3.487194 +526.9 1.793946 +527.7 5.762515 +572.9 1.215949 +573.7 3.283469 +688.8 3.883003 +689.4 1.203143 +689.9 4.727008 +691.5 1.048312 +735.2 1.323632 +852 1.008149 +896 1.344587 +897 7.246799 +898.1 7.910361 +899.2 1.653667 +1052.8 3.28638 +1053.6 12.072177 +1054.2 1.793946 +1054.7 26.04773 +1055.4 5.287544 +1056.1 3.879511 +1057.7 1.003492 +1058.3 17.590221 +1059.2 42.98603 +1060.2 63.795111 +1061.1 15.96624 +1061.8 1.023283 +1261.8 1.898719 +1263.3 1.978463 +1389.5 1.119325 +1422.2 3.459255 +1422.8 26.903376 +1423.6 87.01979 +1424.2 19.447031 +1424.8 100 +1425.7 61.816065 +1426.4 8.568102 + +# SampleName = Man4GlcNAc-IV +# InChI = InChI=1/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1/f/h33H +# InChIKey = APFDGFTWPXUJGF-UPCDGGJSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 6.228223 +370.3 32.796167 +371.1 100 +372 21.994774 +532.2 14.394599 +533.1 40.722997 +534 8.736934 +694.3 9.250871 +695.2 9.217117 +696 4.465375 +855.8 7.554443 +856.6 11.824913 +857.4 16.909843 +858.3 5.785061 +1019.2 7.171167 +1020.3 3.092334 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAc2-I +# InChI = InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 +# InChIKey = NJMHOTZUOLYJOC-ZZBLBEGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 150374.003056 +# MSLevel = MS2 +# IonizedPrecursorMass = 1833.00 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.7 19.482685 +366.4 2.931167 +371.1 4.65156 +568.9 4.144506 +573.3 3.509619 +574.2 6.165028 +575 2.132963 +689.9 2.086362 +731.2 3.080804 +760.7 2.037623 +892.1 3.154767 +893.4 2.507482 +938.8 2.64985 +939.6 2.317657 +1095.3 3.102608 +1096.1 6.673792 +1097.4 2.640872 +1099.9 2.826422 +1101 10.431808 +1102.2 7.443352 +1261.3 3.377939 +1262.2 10.884994 +1263.1 17.092775 +1263.9 9.709277 +1264.7 6.331766 +1303.9 4.90808 +1304.9 3.739205 +1459.8 2.545105 +1460.6 7.781103 +1461.3 3.100043 +1462 9.41428 +1463 3.814451 +1464 12.471142 +1464.6 4.039333 +1465.3 38.542112 +1466.1 25.899957 +1466.9 32.505344 +1467.7 17.191107 +1468.4 3.830269 +1626.5 4.257375 +1627.3 3.333476 +1628.6 5.592133 +1828.7 3.873878 +1829.4 47.584438 +1830.3 75.203078 +1831.4 100 +1832.3 53.142369 +1833.1 16.417272 +1833.8 2.339034 + +# SampleName = Man3GlcNAc2 +# InChI = InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+/m1/s1 +# InChIKey = ZTOKCBJDEGPICW-GWPISINRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149464.9440239999 +# MSLevel = MS2 +# IonizedPrecursorMass = 1060.80 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.7 11.657413 +325.5 2.240144 +365 6.485286 +365.7 29.705719 +366.3 6.99889 +367.1 1.953914 +370.1 18.331483 +370.7 100 +371.5 14.230983 +372.1 5.194336 +486.7 2.730983 +509.6 1.720433 +526.7 8.164908 +527.3 44.614103 +528.1 20.202665 +528.8 5.152693 +532.6 1.073848 +572.9 19.242088 +573.8 35.14714 +574.8 6.704609 +671.2 1.001943 +688.8 23.481399 +689.6 49.861188 +690.3 19.80844 +691.1 6.382565 +734.3 1.059689 +735 5.083287 +735.8 7.923376 +736.7 3.939478 +851.7 1.425319 +896.8 6.360355 +897.7 7.820655 +898.6 4.278179 +1058.6 1.869795 +1059.4 5.846752 +1060.2 3.645197 +1061.1 1.626596 + +# SampleName = Man5GlcNAc-III +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H +# InChIKey = XNBLTQLHTRUTIP-CNAMEZOPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.6 7.718818 +325.3 18.971554 +370.3 11.296499 +371 100 +371.9 49.5186 +533.4 7.2593 + +# SampleName = 3-Man4GlcNAc +# InChI = InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H +# InChIKey = VPXQDSQTNRAFDT-QXSVNXTDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 5.607917 +370.4 20.667834 +371 100 +372 20.425475 +532.3 12.648445 +533.1 33.095463 +534 9.027871 +694.3 3.251649 +695.3 4.914501 +1019.3 3.65962 + +# SampleName = 3-Man4GlcNAc +# InChI = InChI=1/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1/f/h33H +# InChIKey = VPXQDSQTNRAFDT-QXSVNXTDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148991.49311999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1019.30 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 7.736285 +370.4 33.657706 +371.1 100 +372.2 14.219681 +487.1 2.34643 +532.3 16.518672 +533 44.398492 +534 10.72254 +694.2 2.408466 +695.1 6.126992 +696 2.836638 +857.2 2.10315 +1018.2 2.375623 +1019.1 5.74261 +1020.1 2.91692 + +# SampleName = Man5GlcNAc-V +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(68-35-25(55)22(52)16(46)9(2-40)63-35)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H +# InChIKey = GQZDMSIXKBSDIE-VYWZMOGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.7 20.176638 +325.5 11.430199 +326.3 6.125356 +354.2 5.495726 +370.5 41.014245 +371.2 100 +372.2 40.415954 +533.4 6.415954 + +# SampleName = XylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29+,30-,31-,32-,33-/m0/s1 +# InChIKey = YZUGNJJKBIRSES-AJNUFMRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148670.42332799998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1014.00 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +324.6 3.221983 +325.2 3.265086 +365.2 6.070402 +365.9 39.762931 +366.5 4.633621 +370.2 18.221983 +370.9 100 +371.6 13.782328 +372.5 4.992816 +486.6 2.112069 +497.2 26.695402 +497.9 77.478448 +498.6 3.211207 +511.2 3.394397 +513.4 2.586207 +516.4 15.301724 +517.3 6.37931 +527.4 5.959052 +573 9.177443 +573.7 39.152299 +574.5 13.031609 +575.4 3.358477 +642.9 2.079741 +643.7 10.980603 +644.5 2.227011 +688.9 2.916667 +690 4.953305 +705.3 2.280891 +717.4 2.086925 +719.6 8.846983 +734.6 2.693966 +735.4 9.019397 +736.2 15.761494 +867.6 5.176006 +868.5 5.341236 +882.6 4.748563 +1013.2 5.025144 +1014.2 9.087644 +1015 2.162356 + +# SampleName = ManGlcNAcFucGlcNAc +# InChI = InChI=1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)25(43)45-12(6-33)23(24)49-26-13(29-8(2)34)17(38)22(11(5-32)47-26)48-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1 +# InChIKey = ASOANYACTYMGJF-HFGADFBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148712.68206399996 +# MSLevel = MS2 +# IonizedPrecursorMass = 882.00 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.7 1.281038 +736 1.822799 +880.5 1.566027 +881 57.025959 +882 100 +882.7 23.797968 +883.6 4.520316 + +# SampleName = 3-Man2GlcNAc +# InChI = InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H +# InChIKey = NNISLDGFPWIBDF-NGHSNJJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148797.13995999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 695.00 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 14.606117 +354.1 2.13531 +370.2 2.770158 +370.8 100 +371.4 2.535681 +486.8 2.2595 +532 2.651529 +532.6 12.44671 +533.3 3.065802 +694.6 3.900834 + +# SampleName = Man6GlcNAc-V +# InChI = InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-40-29(64)25(60)18(53)10(2-46)72-40)79-43-37(28(63)21(56)12(4-48)74-43)81-44-36(27(62)20(55)13(5-49)75-44)80-41-30(65)26(61)19(54)11(3-47)73-41/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H +# InChIKey = BYNNHMOKYKVNMF-AXPJNKMQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.5 7.271992 +325.3 16.125556 +325.9 4.715075 +354.2 3.978176 +370.5 58.938435 +371.5 100 +372.3 23.373299 +486.8 6.011047 +487.4 2.097535 +532.1 3.067493 +533 20.584669 +533.6 2.069244 +534.1 9.731914 +1019 2.190489 + +# SampleName = Man4GlcNAc2-II +# InChI = InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-40-30(61)34(73-39-28(59)26(57)20(51)12(4-44)67-39)22(53)16(69-40)8-63-37-29(60)33(21(52)13(5-45)65-37)72-38-27(58)25(56)19(50)11(3-43)66-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40+/m1/s1 +# InChIKey = JLIYCCOXPQPUOY-UEXZJQTBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148712.12060399988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1222.10 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.5 11.20944 +325.4 3.292035 +365.1 7.127827 +365.8 45.634218 +366.7 5.47001 +370.2 22.87119 +370.9 100 +371.6 4.476893 +372.2 2.893805 +487.1 2.172075 +526.8 6.639135 +527.4 46.647001 +528.2 19.695182 +532.3 4.247788 +533 3.52999 +573 15.113078 +573.7 29.115044 +574.4 10.550639 +575.1 3.014749 +688.6 8.484759 +689.3 48.259587 +690 25.624385 +690.9 10.176991 +734.9 8.784661 +735.5 2.103245 +736.1 10.471976 +737.2 3.038348 +850.5 14.582104 +851.1 58.770895 +852 61.376598 +852.8 18.180924 +896.9 12.566372 +897.9 26.391347 +898.6 11.258604 +899.4 3.101278 +1058.3 11.258604 +1059.2 31.199607 +1060.1 27.787611 +1060.9 10.481809 +1061.6 2.301868 +1220.2 8.20059 +1221 13.382498 +1221.8 18.623402 +1222.8 12.428712 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAc2-I +# InChI = InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 +# InChIKey = NJMHOTZUOLYJOC-ZZBLBEGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 150374.003056 +# MSLevel = MS2 +# IonizedPrecursorMass = 1833.00 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +325 2.00841 +365.1 30.43578 +366 100 +367.1 16.513761 +367.7 4.048165 +370.5 21.651376 +371.2 15.87156 +372.2 4.575688 +383.8 3.188838 +527.1 2.980887 +527.7 10.680428 +528.6 4.636086 +529.4 2.175076 +545.9 2.458716 +551 2.777523 +567.8 3.938838 +568.6 27.607034 +569.3 11.842508 +570.5 2.417431 +573.2 26.689602 +574 53.302752 +574.9 16.827217 +575.8 4.029817 +576.7 2.085627 +688.7 2.431193 +689.5 4.411315 +690.7 4.084098 +730 8.448012 +730.9 17.912844 +732 13.784404 +735.4 4.220948 +736.1 14.954128 +737.1 5.225535 +892 5.577982 +892.8 20.466361 +893.6 7.798165 +894.6 4.550459 +897.1 2.745413 +898.1 5.126911 +899.2 3.211009 +935 2.422783 +938.5 10.359327 +939.4 5.336391 +940.2 5.509939 +1055.2 3.932722 +1060.6 3.625382 +1094.9 11.980122 +1096 18.975535 +1097.1 7.644495 +1097.8 3.29893 +1099.3 2.728593 +1100.2 14.824159 +1101 21.666667 +1101.6 6.83104 +1102.3 16.17737 +1103.3 2.046636 +1257.8 3.366972 +1258.9 3.073394 +1260.8 2.995413 +1261.7 10.512232 +1262.6 28.746177 +1263.7 38.134557 +1264.6 11.039755 +1304.2 4.326453 +1305.1 6.441131 +1458.5 2.205657 +1459.7 8.073394 +1460.4 6.64526 +1461.1 15.229358 +1462 15.695719 +1462.9 7.122324 +1463.8 4.610092 +1464.5 24.197248 +1465.4 50.856269 +1466.2 27.989297 +1466.9 46.093272 +1467.9 19.892966 +1627.7 6.076453 +1629.1 3.851682 +1828.8 5.774465 +1829.6 16.7737 +1830.7 20.114679 +1831.9 14.044343 +1832.6 7.46789 +1833.5 3.643731 + +# SampleName = Man6GlcNAc-IV +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H +# InChIKey = DZKRQYUJSWFLIP-KUODOYKHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.8 100 +371.6 52.734013 +372.4 19.437751 +532.2 11.967871 +532.9 29.836268 +533.7 21.754711 +694.9 21.093605 +695.8 11.02873 +856.2 32.622799 +857.4 89.249305 +858.4 19.932036 +1018.3 12.004943 +1019.2 33.889404 +1020 14.303367 +1180.4 23.277726 +1181.3 31.41798 +1182.1 21.862836 +1341.8 23.00587 +1342.5 58.634538 +1343.4 99.660179 +1344.3 56.626506 +1345.1 18.189682 + +# SampleName = GlcNAcMan4GlcNAcManGlcNAc2 +# InChI = InChI=1S/C62H104N4O46/c1-14(74)63-27-39(86)48(23(10-72)98-54(27)95)107-57-30(66-17(4)77)40(87)49(24(11-73)104-57)108-61-47(94)52(111-62-53(43(90)35(82)22(9-71)103-62)112-56-29(65-16(3)76)38(85)32(79)19(6-68)100-56)50(109-55-28(64-15(2)75)37(84)31(78)18(5-67)99-55)26(106-61)13-97-59-46(93)51(110-60-45(92)42(89)34(81)21(8-70)102-60)36(83)25(105-59)12-96-58-44(91)41(88)33(80)20(7-69)101-58/h18-62,67-73,78-95H,5-13H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-/m1/s1 +# InChIKey = DBMBBXZYRBRWPB-OLHICTJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148400.55215200005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1790.00 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +370.3 2.048867 +528 3.69738 +569.2 2.054754 +573.3 8.491316 +574.1 3.335296 +735.6 2.670003 +891.9 5.940536 +897.1 3.648808 +1054.5 2.222549 +1055.5 2.650868 +1215.7 3.547248 +1217.3 2.399176 +1218.3 2.050339 +1259.6 2.509567 +1263.2 5.663821 +1302.8 2.478658 +1418.1 4.505446 +1419 6.145128 +1419.9 15.189873 +1421 4.414189 +1423.3 2.075361 +1424.3 11.533706 +1425.6 6.039152 +1584.5 3.823962 +1585.3 2.222549 +1586.1 9.593759 +1586.9 11.256991 +1587.6 5.334118 +1626.5 2.468354 +1628.1 5.56962 +1786.8 2.147483 +1787.5 32.984987 +1788.5 78.613482 +1789.2 15.204592 +1789.8 100 +1790.6 48.881366 +1791.4 19.13453 +1792.1 2.212246 + +# SampleName = Man6GlcNAc2-I +# InChI = InChI=1S/C52H88N2O41/c1-11(61)53-21-29(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)30(70)41(18(8-60)88-46)92-51-39(79)43(94-52-44(34(74)26(66)16(6-58)87-52)95-50-37(77)33(73)25(65)15(5-57)86-50)28(68)20(90-51)10-82-48-38(78)42(93-49-36(76)32(72)24(64)14(4-56)85-49)27(67)19(89-48)9-81-47-35(75)31(71)23(63)13(3-55)84-47/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51+,52-/m1/s1 +# InChIKey = LRZHHNAKZUMMFF-KELFVZTASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148706.47376400005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1546.20 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.6 21.944908 +325.4 9.641068 +365.5 27.529215 +366.3 26.193656 +367.2 4.175292 +370 6.430718 +370.6 46.986644 +371.5 12.63773 +372.2 3.13773 +486.6 8.372287 +487.4 3.160267 +527 7.54424 +527.8 20.500835 +528.6 8.689482 +532.3 3.6202 +573 17.863105 +573.9 40.66778 +575.1 8.597663 +688.8 10.48414 +689.7 25.158598 +690.5 10.191987 +691.2 4.69616 +735.1 4.77212 +736 11.277129 +737 4.059265 +850.8 12.237062 +851.9 17.512521 +852.8 7.924875 +896.9 4.779633 +897.8 5.605175 +899.3 2.721202 +1012.5 9.824708 +1013.4 39.265442 +1014.2 27.228715 +1015.1 11.410684 +1059 14.916528 +1059.9 18.69783 +1060.8 9.599332 +1061.7 2.927379 +1174.2 24.131886 +1175 63.138564 +1176.1 100 +1177 34.607679 +1177.6 6.443239 +1220.7 6.04424 +1221.5 16.085142 +1222.1 3.383139 +1222.7 10.859766 +1381.7 2.358097 +1382.2 9.315526 +1382.9 19.173623 +1383.7 35.191987 +1384.7 28.797997 +1385.5 8.497496 +1543.7 8.447412 +1544.4 17.095159 +1545.2 48.656093 +1546.1 43.706177 +1547.1 27.345576 + +# SampleName = Man2GlcNAcFucGlcNAc +# InChI = InChI=1S/C34H58N2O25/c1-8-17(42)21(46)25(50)33(54-8)61-29-16(36-10(3)41)30(52)55-13(6-39)28(29)60-31-15(35-9(2)40)20(45)27(12(5-38)57-31)59-34-26(51)23(48)19(44)14(58-34)7-53-32-24(49)22(47)18(43)11(4-37)56-32/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1 +# InChIKey = RMTBNYGUARXAMT-GGDROOSUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148659.85864399988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1044.00 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +371.4 7.064528 +516.2 3.274897 +517.2 10.201417 +527.6 16.008952 +528.4 10.902648 +573.5 2.931742 +673.5 12.040283 +674.2 4.263335 +735.6 4.479672 +851.4 2.092503 +881.8 4.367773 +882.6 5.494219 +897.3 8.963073 +898.2 12.111153 +899 9.944051 +998.4 2.521447 +1042.9 39.350988 +1043.6 92.204401 +1044.4 100 +1045.1 6.971279 + +# SampleName = Man7GlcNAc-I +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H +# InChIKey = HOUKYKCZGHGTGU-XMYHVMPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.6 37.996005 +371.4 18.748336 +532.9 11.924101 +695.1 5.149134 +856.3 13.621838 +857.1 29.121172 +858.1 13.268975 +1018.8 6.89747 +1019.7 6.068575 +1180 5.65779 +1180.9 15.099867 +1181.8 14.021305 +1341.6 5.882157 +1342.3 9.460719 +1343.3 22.243675 +1344.2 11.258322 +1503.2 19.806924 +1504.1 84.886818 +1504.9 48.308921 +1505.7 100 +1506.6 37.683089 +1507.4 5.146471 + +# SampleName = Man7GlcNAc-III +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = SXGUPPZEIHABJP-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 13.783514 +370.4 32.589509 +371.1 100 +371.9 11.13239 +532.4 24.096586 +533.2 40.016653 +694.2 8.096586 +695.4 18.26811 +856.2 8.161532 +857 22.131557 +857.9 11.272273 +1018.2 5.905079 +1343.4 6.652789 +1503.7 7.225645 +1505.4 9.828476 +1506.1 6.17652 + +# SampleName = ManGlcNAcFucGlcNAc +# InChI = InChI=1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)25(43)45-12(6-33)23(24)49-26-13(29-8(2)34)17(38)22(11(5-32)47-26)48-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1 +# InChIKey = ASOANYACTYMGJF-HFGADFBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148712.68206399996 +# MSLevel = MS2 +# IonizedPrecursorMass = 882.00 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +306.5 1.424196 +323.9 2.281776 +324.6 6.11026 +325.3 2.381317 +329.2 1.76876 +335.2 1.18683 +347.5 1.630934 +351.6 1.830015 +365.3 18.407351 +366 100 +366.8 5.313936 +367.5 1.102603 +370.1 4.808576 +370.7 85.068913 +371.3 25.367534 +372.3 1.830015 +452.8 1.960184 +469.4 2.335375 +470.5 4.081164 +480.9 1.929556 +504.4 2.013783 +509.2 1.921899 +511.2 1.883614 +516.3 5.742726 +517.9 1.148545 +527.1 1.630934 +527.9 8.98928 +528.5 1.722818 +547.9 1.301685 +568.5 1.071975 +573 6.715161 +573.8 22.419602 +574.4 2.718224 +582.9 1.715161 +632.7 1.355283 +634.7 1.003063 +670.9 1.592649 +678.1 1.921899 +680.7 1.715161 +689 6.600306 +690.1 1.921899 +699.9 2.320061 +706.7 1.309342 +717.5 1.316998 +718.9 1.026034 +719.9 1.026034 +734.9 1.286371 +735.5 4.134763 +736.5 2.97856 +738.4 1.676876 +801.3 1.071975 +808.7 1.447167 +824.5 1.646248 +845.4 1.623277 +881.5 2.006126 +882.2 1.163859 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAc2-II +# InChI = InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 +# InChIKey = KQQGGCZHLHGDHS-ZZBLBEGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 150374.003056 +# MSLevel = MS2 +# IonizedPrecursorMass = 1833.00 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +326.1 4.0882 +327.4 4.234207 +364.5 3.104887 +365.3 29.976162 +366.1 87.902265 +366.8 12.565554 +370.3 14.454708 +371 21.537545 +383 6.147199 +488.3 6.430274 +497 4.004768 +527.9 25.271156 +529.1 4.618594 +530.1 4.982122 +545.6 10.68236 +568.2 7.148391 +568.9 33.402861 +570.3 15.667461 +572.7 4.362336 +573.3 40.137068 +574.2 57.330155 +575.2 19.743743 +576 7.109654 +672 5.870083 +711.5 10.068534 +729.8 4.502384 +730.7 39.123957 +731.7 3.885578 +732.4 6.117402 +735.4 5.584029 +736.2 8.092968 +737.4 7.136472 +891.9 5.557211 +892.9 10.250298 +897.4 14.278903 +899.3 27.5 +934.3 9.401073 +935.2 11.227652 +938.3 4.678188 +939.3 26.171037 +1055.5 8.033373 +1059.2 5.873063 +1060.6 3.015495 +1094.8 19.517282 +1096.1 16.8236 +1096.8 11.269368 +1100.1 6.564362 +1100.7 9.031585 +1101.5 25.357569 +1102.4 8.873659 +1103.6 3.143623 +1256.3 3.331347 +1257.1 6.442193 +1260.6 4.678188 +1261.6 21.123361 +1263.1 14.821216 +1264.3 37.663886 +1265.3 7.112634 +1301.8 3.766389 +1304 8.63826 +1304.9 8.453516 +1458.8 4.43087 +1459.6 8.718713 +1460.9 16.272348 +1461.8 27.249702 +1462.3 5.181764 +1464 12.604291 +1465.1 36.59118 +1466 100 +1466.6 10.56913 +1467.2 57.032181 +1467.8 6.847437 +1625.1 4.264005 +1627 7.50298 +1628.4 6.615018 +1629.3 10.876043 +1829.4 14.448749 +1830.5 6.072706 +1831.2 19.853993 +1832.3 13.429678 +1833 3.97199 + +# SampleName = Man7GlcNAc-I +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H +# InChIKey = HOUKYKCZGHGTGU-XMYHVMPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 6.989967 +370.3 11.734353 +370.9 100 +371.5 16.78452 +372.4 5.714286 +532.8 29.966555 +533.6 11.47635 +694.9 7.448638 +695.7 3.938366 +856 7.869087 +857.3 19.971333 +858.4 9.216436 +1018.5 4.483516 +1019.6 8.198758 +1180.5 3.447205 +1343.4 3.698997 +1504.5 4.733875 +1505.4 3.584806 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAc2-II +# InChI = InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 +# InChIKey = KQQGGCZHLHGDHS-ZZBLBEGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 150374.003056 +# MSLevel = MS2 +# IonizedPrecursorMass = 1833.00 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +326.1 2.657509 +365.2 9.833333 +366.1 79.468864 +366.8 2.119048 +367.6 3.327839 +370.2 16.540293 +371.1 15.912088 +385.4 3.569597 +528.1 9.058608 +568.2 17.177656 +569 13.260073 +569.7 4.836996 +573.2 16.52381 +574 35.14652 +574.7 3.820513 +575.3 6.81685 +659 2.21978 +690.1 3.119048 +693.6 2.443223 +730.6 2.069597 +731.2 13.496337 +732.6 10.005495 +735.7 3.520147 +891.8 3.807692 +892.5 8.994505 +893.5 3.912088 +897.4 4.820513 +898.4 3.628205 +934 2.906593 +936.1 3.130037 +937.7 3.28022 +938.6 2.56044 +939.2 8.368132 +940.3 2.521978 +1055.5 2.589744 +1059.2 2.760073 +1060.6 2.835165 +1094.3 11.688645 +1095.9 11.959707 +1097.2 23.168498 +1097.8 2.459707 +1099.2 4.485348 +1100.8 37.234432 +1102.1 35.714286 +1102.9 10.324176 +1217.3 3.150183 +1257.2 2.604396 +1258.1 6.567766 +1259.3 2.774725 +1261.2 7.734432 +1262.2 14.681319 +1263 55.677656 +1263.9 25.860806 +1264.7 15.340659 +1304 4.525641 +1305 4.404762 +1305.8 4.203297 +1423.5 2.564103 +1459.7 10.17033 +1461 15.252747 +1462 6.445055 +1462.7 2.432234 +1463.7 6.163004 +1464.5 45.531136 +1465.2 63.021978 +1466 80.18315 +1467.1 63.589744 +1468.3 9.276557 +1627.3 3.503663 +1628.1 7.68315 +1629 10.230769 +1629.8 4.771062 +1667.8 3.659341 +1826.7 2.111722 +1828.3 2.42674 +1828.9 8.478022 +1829.6 25.47619 +1830.4 58.901099 +1831.4 100 +1832.4 24.78022 +1833.2 4.124542 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAc2-I +# InChI = InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 +# InChIKey = NJMHOTZUOLYJOC-ZZBLBEGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 150374.003056 +# MSLevel = MS2 +# IonizedPrecursorMass = 1833.00 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +324.6 2.553909 +365 12.510288 +365.7 45.654321 +366.5 11.876543 +367.3 7.311111 +370.4 12.205761 +371.1 5.237037 +371.9 7.111934 +383.3 3.140741 +527.1 2.785185 +528 10.403292 +529.2 2.788477 +568.2 8.064198 +569.2 14.246914 +570.1 2.583539 +573 18.674897 +574 35.382716 +575.1 7.820576 +575.9 2.089712 +689.5 3.640329 +729.7 3.977778 +730.5 8.641975 +731.2 13.193416 +732.4 2.978601 +735.8 7.335802 +737 2.654321 +892 3.28642 +892.9 11.160494 +893.8 4.727572 +894.8 2.147325 +896.8 3.356379 +898.4 3.037037 +933.1 3.409877 +934.2 5.241152 +938.2 8.087243 +939.2 10.757202 +940 6.205761 +1055.8 3.372016 +1059.5 2.341564 +1060.2 5.198354 +1061.1 3.128395 +1094.3 2.63786 +1095.3 9.160494 +1096 15.020576 +1096.9 7.613169 +1097.7 4.057613 +1099.5 5.94321 +1100.3 12.032922 +1101.2 31.209877 +1101.8 2.320988 +1102.5 14.436214 +1257.2 2.672428 +1258.1 2.10535 +1258.6 3.592593 +1260.9 3.331687 +1261.7 21.621399 +1262.9 34.576132 +1263.7 32.312757 +1264.5 9.316872 +1265.5 4.111111 +1302.5 3.340741 +1303.6 4.55144 +1304.4 5.68642 +1459.1 6.17284 +1459.9 6.123457 +1460.7 14.263374 +1461.5 11.934156 +1462.3 6.05679 +1463.5 18.748971 +1464.6 41.078189 +1465.5 68.73251 +1466.3 100 +1467.1 52.510288 +1468 23.423868 +1468.8 4.526749 +1627.4 5.787654 +1628.3 12.016461 +1629.3 4.800823 +1828.4 5.188477 +1829.3 46.139918 +1830.1 25.069959 +1830.8 46.707819 +1831.7 87.983539 +1832.6 25.020576 + +# SampleName = Man6GlcNAc-V +# InChI = InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-40-29(64)25(60)18(53)10(2-46)72-40)79-43-37(28(63)21(56)12(4-48)74-43)81-44-36(27(62)20(55)13(5-49)75-44)80-41-30(65)26(61)19(54)11(3-47)73-41/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H +# InChIKey = BYNNHMOKYKVNMF-AXPJNKMQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.7 4.319615 +325.9 2.828434 +370.3 19.743453 +371 100 +371.9 26.26403 +372.6 5.077499 +532.4 11.704971 +533.3 25.932656 +534.2 14.420096 +694.4 5.388562 +695.6 5.480492 +856.8 3.712453 +1018.4 3.35008 +1019.7 3.866382 +1182.5 2.359166 +1343.9 2.005345 + +# SampleName = Man5GlcNAc2-I +# InChI = InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1 +# InChIKey = XWWHPWNSSSAMOV-AQOPNEMVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148359.29718400008 +# MSLevel = MS2 +# IonizedPrecursorMass = 1383.80 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +365.6 3.041313 +366.3 1.678764 +370.6 5.100386 +371.3 1.64556 +527.3 4.104247 +528.1 1.261776 +532.6 1.235521 +572.8 1.612741 +573.8 5.718147 +688.9 2.353282 +689.7 4.374517 +850.8 6.965251 +851.8 8.980695 +852.5 1.317375 +896.5 1.240541 +897.2 4.571429 +898.2 2.508494 +1012.1 2.978378 +1012.7 15.648649 +1013.7 24.552124 +1014.4 9.444015 +1015.1 1.547876 +1058.9 2.449807 +1059.9 5.343629 +1060.7 1.214672 +1220 2.985328 +1220.6 18.517375 +1221.3 6.513514 +1222 24.189189 +1222.8 5.355212 +1381.6 12.683398 +1382.3 64.324324 +1383.4 100 +1384.1 58.301158 +1385.1 12.880309 + +# SampleName = GalNAcFucGlcNAcThrNAc-I +# InChI = InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1 +# InChIKey = YUNDIYNGCYJSTC-IFFAFSIISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148707.26233599987 +# MSLevel = MS2 +# IonizedPrecursorMass = 863.00 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.9 9.099648 +310.8 7.85932 +349 1.112778 +349.6 7.277843 +350.2 1.508324 +456.8 1.815944 +467.3 2.365768 +512.8 4.260258 +513.5 43.540445 +514.2 13.526377 +515 1.719812 +551.7 5.249707 +552.4 26.307151 +553.1 6.518171 +553.9 1.046424 +613 2.336694 +613.9 2.344666 +658.9 38.124267 +659.8 64.689332 +660.4 8.506448 +661.1 2.313013 +670.4 1.244549 +815.7 1.992263 +816.6 4.532239 +861.3 11.010551 +861.9 87.291911 +862.8 100 +863.5 14.014068 +864.2 5.069168 + +# SampleName = GalGlcNAcMan3GlcNAc2-I +# InChI = InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1 +# InChIKey = OGFVOAQTTIHERB-ITFZWLBUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149532.74808800005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1426.00 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +325 3.181327 +365.1 25.347222 +365.8 100 +366.6 12.121914 +370 4.016204 +370.6 24.089506 +371.3 7.047068 +372.1 1.652778 +509.7 1.944444 +526.9 9.768519 +527.8 21.412037 +528.6 5.377315 +529.3 1.097222 +573.1 11.743827 +573.9 17.631173 +574.9 2.874228 +688.8 17.739198 +689.6 29.614198 +690.2 8.225309 +691.1 7.584877 +694.4 2.053241 +734.6 1.35571 +735.5 3.487654 +736.2 6.667438 +737.3 1.107253 +851.1 1.209105 +851.9 1.901235 +869.1 1.523148 +891.9 4.253086 +892.7 1.255401 +893.7 1.138889 +896.4 8.04784 +897 1.702932 +897.6 22.114198 +898.4 9.41358 +899.1 3.689815 +1013 3.212963 +1053.4 8.950617 +1054.2 8.070988 +1055 20.949074 +1055.8 9.398148 +1058.1 9.868827 +1058.9 33.950617 +1059.8 47.353395 +1060.7 29.066358 +1061.4 6.499228 +1154.2 1.141204 +1262.2 1.093364 +1423.5 5.501543 +1424.3 5.021605 +1425 3.046296 +1425.7 6.37963 + +# SampleName = GlcNAcThrNAc +# InChI = InChI=1S/C14H24N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h4,8-14,17,19,22-23H,3,5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9-,10+,11+,12+,13+,14+/m0/s1 +# InChIKey = CUSVKSYUKVCGOL-UYHBOPCKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148844.54365199996 +# MSLevel = MS2 +# IonizedPrecursorMass = 514.00 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001010001001100011100011110110010011011111111110111000000000000000000000000000 +203.3 1.85502 +203.9 82.395317 +264.7 26.534594 +292.6 1.966081 +310.2 2.624944 +310.8 100 +311.3 2.279754 +466.9 3.686027 +467.6 21.761969 +468.2 1.596878 +485.6 1.539847 +513 5.59958 +513.6 21.386763 +514.2 1.98109 + +# SampleName = GlcNAc2Man3GlcNAc2 +# InChI = InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-/m1/s1 +# InChIKey = WYUKJASPBYYQRJ-VSJOFRJTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149506.1989919998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1467.00 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +324.3 2.189967 +365.1 4.26333 +365.8 16.081623 +366.9 3.125228 +370.5 17.879266 +371.2 3.888012 +526.8 4.63622 +527.6 17.308393 +528.3 6.852909 +572.8 6.969513 +573.5 14.138224 +574.3 4.723673 +575.1 2.328434 +688.5 2.072149 +689.2 11.68104 +690 5.858132 +691 2.709826 +729.8 5.651646 +730.9 13.749545 +735.1 5.186445 +735.8 9.340459 +874.3 2.848293 +891.4 10.944978 +892.3 14.454026 +893.2 17.976436 +893.9 6.89785 +897 4.218389 +897.8 16.555326 +898.9 7.608405 +1058.1 5.888498 +1058.9 11.575367 +1059.7 4.721244 +1060.4 12.656383 +1061.1 4.695737 +1094.2 6.466659 +1094.8 5.003037 +1095.5 28.470788 +1096.2 8.462286 +1096.9 13.227256 +1099.3 5.610349 +1100.2 13.70096 +1101.2 14.92773 +1102.4 4.008259 +1260.8 13.287987 +1261.6 27.705575 +1262.4 100 +1262.9 5.108709 +1263.4 55.569051 +1264.1 22.409814 +1264.9 3.017126 +1463.4 10.687477 +1464.1 10.999636 +1464.9 47.43107 +1465.4 6.773958 +1466.1 50.917041 +1466.9 20.442123 +1467.5 3.182315 + +# SampleName = GlcNAc2Man2XylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1 +# InChIKey = AVKOSBZBWSUEOK-AUJHOTQJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148406.0314559997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1744.00 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +336.1 10.555348 +365.2 20.365263 +365.9 90.42117 +366.7 19.783824 +370 18.244502 +370.7 100 +371.4 18.10287 +497.2 6.071562 +516.7 26.220649 +526.8 24.357063 +527.7 56.951174 +528.5 14.383153 +573.3 63.548267 +574.2 59.522922 +649.3 6.131196 +658.9 13.551994 +659.7 31.785315 +660.4 6.146105 +674.3 6.571003 +688.7 7.327618 +690 17.853149 +708 6.064107 +719.5 9.26202 +720.2 19.809914 +730.8 13.514722 +735.5 17.413343 +736.7 7.797242 +821.5 6.108833 +822.2 9.373835 +862.7 26.134924 +863.4 6.418189 +867.6 10.585166 +868.4 6.276556 +891.6 9.977637 +892.8 15.956019 +893.8 14.3347 +897 17.845695 +898.4 16.011927 +1023.4 9.306746 +1024.3 34.934775 +1025.1 18.456951 +1025.8 8.941483 +1028.7 8.427134 +1029.5 15.199404 +1039.1 8.468133 +1044 8.095416 +1059 8.989937 +1059.9 9.258293 +1060.5 7.450615 +1171.2 7.849422 +1175.8 9.634737 +1191.3 8.367499 +1192.7 16.138651 +1226.7 12.336936 +1227.5 8.430861 +1228.2 32.161759 +1262.8 9.720462 +1337.1 10.61871 +1338.8 9.153932 +1377.4 9.008572 +1378.4 17.610883 +1394.7 16.146105 +1395.6 14.893776 +1408.9 12.769288 +1539.5 19.534104 +1540.3 22.143123 +1541.3 15.419307 +1598.3 7.946329 +1742.6 12.586657 +1743.7 9.552739 + +# SampleName = Man6GlcNAc-I +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H +# InChIKey = QYQYSHKAXQIILT-KIVOQAIISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 12.356841 +325.9 6.792043 +370.4 19.553948 +371.2 100 +372.1 36.503918 +486.9 5.403255 +487.6 3.411694 +532.6 11.351417 +533.1 2.098855 +533.7 14.538879 +534.5 4.612417 +695.1 3.361061 + +# SampleName = GalNAcGlcNAcThrNAc +# InChI = InChI=1S/C22H37N3O14/c1-8(30)23-11(4-26)12(5-27)36-21-16(25-10(3)32)19(35)20(14(7-29)38-21)39-22-15(24-9(2)31)18(34)17(33)13(6-28)37-22/h5,11-22,26,28-29,33-35H,4,6-7H2,1-3H3,(H,23,30)(H,24,31)(H,25,32)/t11-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-/m0/s1 +# InChIKey = TVGWIJGBIULYAO-RZDKZDEYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148765.17113599993 +# MSLevel = MS2 +# IonizedPrecursorMass = 717.00 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.9 19.721477 +221.8 7.892617 +264.9 1.572483 +310.8 17.808725 +406 2.420134 +406.6 100 +467.6 2.591275 +477.6 1.440604 +512.9 1.663758 +513.6 12.161074 +514.2 2.182215 +669.8 1.204362 +670.6 2.145302 +715.8 18.848993 +716.5 55.503356 +717.1 4.281879 + +# SampleName = GalGlcNAcMan3GlcNAc2-II +# InChI = InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(27(64)20(82-47)10-75-45-34(71)31(68)24(61)14(4-52)77-45)86-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-46-35(72)32(69)25(62)15(5-53)78-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-/m1/s1 +# InChIKey = XAQRHAPNJNVSNV-ITWWESPWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149532.74808799985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1426.00 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +364.5 1.08818 +365.1 4.081614 +365.9 3.014071 +370.4 1.059099 +371.2 1.695122 +526.9 1.512195 +573.3 1.498124 +574.4 3.320826 +689.1 1.620075 +734.7 1.313321 +897.1 4.326454 +898 7.241088 +898.8 1.245779 +1053.2 1.787054 +1054 5.482176 +1054.9 2.294559 +1057.4 1.247655 +1058.5 5.54878 +1059.3 16.932458 +1060 3.62758 +1060.7 10.609756 +1061.3 1.820826 +1261.7 3.976548 +1263.1 2.389306 +1378.4 1.086304 +1422.4 4.678236 +1423.1 50.525328 +1423.9 100 +1424.8 84.212008 +1425.7 59.737336 +1426.3 4.778612 +1426.9 1.244841 + +# SampleName = Man6GlcNAc-IV +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H +# InChIKey = DZKRQYUJSWFLIP-KUODOYKHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 16.278166 +325.6 14.234654 +370.5 64.024864 +371.5 100 +372.3 36.348096 +533.4 18.543124 +534.3 17.486402 + +# SampleName = ManXylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-/m0/s1 +# InChIKey = UNMLVGNWZDHBRA-PVSFMIOHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148617.5999079999 +# MSLevel = MS2 +# IonizedPrecursorMass = 1176.00 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.7 0.672998 +370.4 0.622183 +371.2 1.775337 +498.1 0.801559 +516.8 3.174344 +517.5 0.812899 +573.8 0.54146 +659.1 1.948264 +659.8 5.750532 +660.5 2.041106 +805.3 1.267895 +806.2 1.437279 +867.5 0.725726 +868.4 0.893692 +1013.4 2.416726 +1014.4 2.80652 +1028.8 0.957477 +1029.5 3.790928 +1030.4 4.974486 +1043.2 0.665273 +1044.1 1.106308 +1174.8 21.367824 +1175.5 91.141035 +1176.5 100 +1177.1 5.525868 +1178 0.670659 + +# SampleName = Man6GlcNAc-IV +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H +# InChIKey = DZKRQYUJSWFLIP-KUODOYKHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +371 100 +372.4 12.134866 +533.1 10.198881 +856.8 15.114978 + +# SampleName = Man7GlcNAc-V +# InChI = InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H +# InChIKey = VQHYLDCFBWAPDZ-IPSCQJQJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.7 7.819723 +325.6 6.103236 +370.3 12.750385 +370.9 100 +371.6 13.983051 +486.8 6.273498 +532.8 27.657935 +533.6 8.57473 +694.5 4.322034 + +# SampleName = Gal2GlcNAc2Man3GlcNAcFucGlcNAc +# InChI = InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-55(39(90)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)40(91)54(26(12-79)112-60)119-66-51(102)56(120-68-58(47(98)37(88)23(9-76)111-68)122-62-32(72-19(5)83)42(93)53(25(11-78)114-62)118-65-50(101)45(96)35(86)21(7-74)109-65)38(89)27(115-66)13-105-67-57(46(97)36(87)22(8-75)110-67)121-61-31(71-18(4)82)41(92)52(24(10-77)113-61)117-64-49(100)44(95)34(85)20(6-73)108-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1 +# InChIKey = WWOGFSBVRNWZBV-KVMLNOKXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148342.6433520001 +# MSLevel = MS2 +# IonizedPrecursorMass = 1936.00 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +333.4 2.868633 +365.1 7.170363 +366.1 17.889349 +368.5 1.420912 +527.4 2.94175 +573.9 1.167438 +674.1 3.594931 +719 1.372167 +851.6 2.737022 +876.5 1.062637 +891.2 1.728004 +893.6 1.496466 +896.1 1.011455 +898.2 1.525713 +1002.6 1.147941 +1043.8 2.739459 +1053.4 1.155252 +1054.2 3.682671 +1055.2 5.651962 +1058.9 3.114794 +1072.3 1.613454 +1200.3 1.299049 +1201.3 1.074823 +1203.9 1.981477 +1204.9 7.708993 +1205.5 1.138192 +1206.1 3.312211 +1206.8 1.303924 +1257.9 2.027785 +1262.7 1.6427 +1406.6 1.340483 +1407.7 4.345601 +1408.8 7.874726 +1409.9 3.707044 +1410.7 1.091884 +1417.8 2.495735 +1418.9 3.360955 +1419.7 7.050938 +1420.7 9.188399 +1421.4 1.335608 +1422.4 2.16427 +1423.9 1.350232 +1424.6 3.609554 +1425.4 2.617597 +1426.2 1.618328 +1524.4 1.416037 +1565.1 1.905922 +1565.9 2.1204 +1568.1 1.718255 +1568.7 12.198391 +1569.3 2.851572 +1569.9 44.942725 +1570.9 51.182062 +1571.5 3.93127 +1572 28.271996 +1572.7 3.909335 +1573.4 1.511089 +1574.3 1.496466 +1612.6 1.262491 +1699.3 1.623203 +1733.4 1.423349 +1772.5 1.077261 +1773.4 1.613454 +1775.5 1.191811 +1786.9 1.964416 +1788.5 1.08701 +1916.3 1.208872 +1922.5 1.001706 +1932.7 3.970266 +1933.4 24.235925 +1934.2 56.251523 +1935 76.724348 +1935.6 2.269071 +1936.1 100 +1936.7 6.083354 +1937.2 44.235925 +1937.8 5.949305 +1938.6 11.730441 + +# SampleName = Man2XylManGlcNAc2 +# InChI = InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38-,39+/m1/s1 +# InChIKey = ZMOFNTJDOXHCRX-FUBKJYJRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148622.68528800018 +# MSLevel = MS2 +# IonizedPrecursorMass = 1192.00 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.9 14.210789 +330.4 2.164502 +365.4 6.356976 +366.2 28.971029 +367.1 5.008325 +370.2 18.914419 +370.8 100 +371.6 26.523477 +372.3 3.796204 +456.6 2.069597 +487 2.870463 +497.3 2.554113 +498.1 2.737263 +502.3 3.121878 +527 7.650683 +527.8 31.468531 +528.5 11.083916 +572.8 13.568099 +573.5 51.948052 +574.4 27.272727 +575.2 5.516151 +659.1 24.492174 +659.6 3.106893 +660.1 16.613387 +660.8 6.112221 +688.8 12.419247 +689.6 45.321345 +690.4 12.897103 +706.1 5.004995 +734.9 9.961705 +735.5 8.593074 +736.3 17.882118 +737.1 4.865135 +820.3 4.194139 +821 28.504829 +821.8 71.545122 +822.7 25.341325 +823.4 5.782551 +851.5 3.834499 +852.3 3.419913 +866.9 3.921079 +867.7 2.172827 +868.6 4.81352 +896.4 4.305694 +897.1 19.69697 +897.9 24.175824 +898.6 7.580753 +899.3 12.529138 +1028.1 2.459207 +1029 14.320679 +1030.1 17.865468 +1030.8 11.993007 +1031.6 6.828172 +1058.2 3.366633 +1059 10.695971 +1059.7 26.440226 +1060.6 14.97336 +1061.3 5.599401 +1061.9 3.383283 +1190.4 8.286713 +1191.3 26.040626 +1192.4 19.98002 +1193.4 8.348318 + +# SampleName = GlcNAcThrNAc +# InChI = InChI=1S/C14H24N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h4,8-14,17,19,22-23H,3,5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9-,10+,11+,12+,13+,14+/m0/s1 +# InChIKey = CUSVKSYUKVCGOL-UYHBOPCKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148844.54365199996 +# MSLevel = MS2 +# IonizedPrecursorMass = 514.00 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001010001001100011100011110110010011011111111110111000000000000000000000000000 +203.3 2.28965 +203.8 100 +264.2 2.183376 +264.8 76.915953 +265.4 2.141005 +292.8 6.876592 +310.1 2.347766 +310.7 65.686502 +311.3 2.986803 +466.9 4.239407 +467.6 19.430424 +468.3 1.547117 + +# SampleName = Man2XylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1 +# InChIKey = UDCWMKJVKMPGDB-KWQUQPGISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148564.776488 +# MSLevel = MS2 +# IonizedPrecursorMass = 1338.00 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +314.1 5.976247 +324.4 5.767221 +325.5 7.482185 +365.3 7.144893 +366.1 29.011876 +370.5 58.859857 +371.5 52.39905 +457 6.603325 +498.5 3.049881 +516.4 21.244656 +517.2 49.406176 +527.5 6.688836 +528.2 29.824228 +573.4 12.665083 +574.1 38.066508 +649.3 3.68171 +659.5 18.337292 +660.4 9.700713 +689.2 9.524941 +690 28.451306 +690.6 5.961995 +719.7 11.686461 +720.7 6.969121 +735.2 4.565321 +736.1 4.532067 +736.7 10.622328 +805.3 4.950119 +806.6 4.351544 +820.8 10.669834 +821.5 96.912114 +822.4 100 +823 5.695962 +835.1 3.686461 +836 10.769596 +867.7 9.054632 +881.5 3.738717 +897.5 12.128266 +898.5 25.425178 +967.2 20.769596 +967.9 17.653207 +968.7 29.415677 +1029.1 5.263658 +1029.9 12.603325 +1030.9 7.011876 +1043.1 3.691211 +1044 4.004751 +1044.8 8.023753 +1059.4 14.337292 +1060.3 21.030879 +1145.9 3.790974 +1159.6 3.28266 +1175.3 16.033254 +1176.2 26.014252 +1177 4.769596 +1190.9 13.258907 +1191.7 55.296912 +1192.7 33.377672 +1193.3 4.926366 +1205.4 15.425178 +1206.1 6.64133 +1206.8 30.342043 +1291.9 4.460808 +1336.4 9.078385 +1337.1 72.351544 +1338.1 87.553444 +1338.9 76.294537 +1339.6 4.489311 + +# SampleName = Man2XylManGlcNAc2 +# InChI = InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38-,39+/m1/s1 +# InChIKey = ZMOFNTJDOXHCRX-FUBKJYJRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148622.68528800018 +# MSLevel = MS2 +# IonizedPrecursorMass = 1192.00 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +370.2 1.698316 +371.1 3.02058 +527.6 2.31899 +573.9 3.573433 +689.9 2.025257 +820.4 1.29841 +821.1 9.719364 +822.1 8.564079 +823 1.469598 +897.4 1.535547 +898.3 1.24275 +1028.7 3.752572 +1029.5 2.320861 +1030.1 6.337699 +1031 3.075772 +1058.7 2.489242 +1059.5 6.052385 +1060.5 6.206735 +1189.8 2.115996 +1190.3 27.231057 +1191.3 91.300281 +1192.4 100 +1193.3 26.749298 +1194 1.890084 + +# SampleName = FucGlcNAcGA +# InChI = InChI=1S/C16H27NO11/c1-6-10(21)12(23)13(24)16(26-6)28-14-9(17-7(2)20)15(25-4-3-18)27-8(5-19)11(14)22/h3,6,8-16,19,21-24H,4-5H2,1-2H3,(H,17,20)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1 +# InChIKey = ZMHFWGFDQOCSHY-GEHFNBAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148834.313316 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.00 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000000000110100001011001001100011100011110010110011011111111110111000000000000000000000000000 +412 1.290385 +412.7 6.903846 +540.5 1.026923 +557.9 18.935897 +558.5 100 +559.1 9.217949 + +# SampleName = GalGlcNAcMan3GlcNAc2-I +# InChI = InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1 +# InChIKey = OGFVOAQTTIHERB-ITFZWLBUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149532.74808800005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1426.00 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.2 1.166413 +365.8 5.845779 +371.1 1.256324 +527.3 1.151478 +689.3 1.372447 +690.3 1.034746 +897.1 1.152088 +897.7 4.175556 +898.7 1.004267 +1053.6 3.154526 +1054.5 6.299909 +1055.4 3.907345 +1058.1 2.353551 +1058.9 12.974703 +1059.9 16.720512 +1060.6 8.341969 +1061.3 3.270344 +1422.7 26.875952 +1423.6 70.374886 +1424.5 100 +1425.4 71.654983 +1426.1 24.907041 +1426.8 2.187748 + +# SampleName = 4-GlcNAc3Man3GlcNAc2 +# InChI = InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1 +# InChIKey = KIMXDNDGPDJFEL-DUUCGKCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149426.82647600007 +# MSLevel = MS2 +# IonizedPrecursorMass = 1670.00 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +366.1 20.701575 +366.9 4.145436 +371.3 17.680195 +527.7 3.22878 +528.4 17.795417 +529.2 3.121239 +546.6 3.233901 +569.4 4.969914 +573.7 10.486493 +574.4 21.085648 +689.4 10.217642 +690.5 5.602356 +691.2 3.338881 +707.7 3.080271 +730.2 4.911023 +731.3 7.020868 +732.2 3.393932 +735.6 6.264243 +736.6 14.710024 +892.4 4.238894 +893.1 22.724363 +893.9 14.812444 +897.7 14.505185 +898.7 27.192421 +899.4 3.560364 +900.3 5.410319 +911.6 3.685828 +1059.5 4.325951 +1060.3 5.120983 +1061.2 9.260018 +1096 15.286135 +1097 17.360133 +1097.7 3.288951 +1100.7 15.017283 +1101.7 15.926258 +1102.6 7.991294 +1261.8 3.475867 +1262.4 23.300474 +1263.2 43.310716 +1264.2 62.744847 +1265.1 17.577775 +1299.2 7.577775 +1300.2 22.903597 +1300.9 3.885546 +1303.7 3.441301 +1304.7 4.121111 +1464.7 10.956344 +1465.5 41.889643 +1466.3 85.930099 +1467.2 72.436308 +1468.1 32.390219 +1468.7 13.032902 +1667.8 26.206632 +1668.6 43.822814 +1669.3 100 +1670.1 44.066061 +1670.9 84.304186 +1671.8 18.768404 + +# SampleName = Man2XylManGlcNAc2 +# InChI = InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38-,39+/m1/s1 +# InChIKey = ZMOFNTJDOXHCRX-FUBKJYJRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148622.68528800018 +# MSLevel = MS2 +# IonizedPrecursorMass = 1192.00 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +325 3.014729 +365.2 3.894246 +366 6.292254 +370.2 15.704143 +371 47.811805 +371.7 5.52718 +526.9 2.367278 +527.6 9.943838 +528.3 4.405002 +572.8 2.903465 +573.4 20.917665 +574.3 9.702236 +659 6.045353 +659.8 12.525167 +660.7 2.846244 +688.7 2.509272 +689.3 14.517325 +690.2 11.433718 +735.1 4.011868 +736 7.255484 +820.4 9.16287 +821.1 47.938964 +822 68.432765 +822.8 20.069937 +823.5 4.753629 +851.5 2.170181 +867 2.803857 +867.9 7.066864 +868.8 2.228462 +896.9 6.228674 +897.7 18.003603 +898.6 8.992264 +899.5 3.626152 +1013.9 2.278266 +1028 2.170181 +1028.8 12.027127 +1029.7 26.597436 +1030.7 15.078945 +1031.6 2.880153 +1058.5 6.857052 +1059.2 20.525591 +1060.1 35.329024 +1060.8 11.423122 +1061.6 2.971283 +1190.2 16.689626 +1191 74.822507 +1192 100 +1192.8 68.538731 +1193.5 29.65985 + +# SampleName = Man7GlcNAc2-I +# InChI = InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-58-49(38(83)29(74)18(7-65)97-58)106-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)10-90-52-42(87)46(103-53-39(84)34(79)25(70)14(3-61)93-53)30(75)21(99-52)11-91-57-48(37(82)28(73)17(6-64)96-57)105-54-40(85)35(80)26(71)15(4-62)94-54/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,55-,56+,57+,58-/m1/s1 +# InChIKey = LWZOTQFXKGNRCE-JJEIFUTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148453.65034400037 +# MSLevel = MS2 +# IonizedPrecursorMass = 1708.00 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.6 56.831755 +325.2 6.635106 +365.1 21.726147 +366.1 91.114348 +370.4 40.072833 +371.1 56.941005 +372 11.682447 +486.3 16.321923 +527.4 56.525856 +528.2 6.496723 +556 6.598689 +573.1 14.12236 +573.9 64.03496 +671.7 5.214858 +689.3 27.844137 +735.1 11.871814 +736.1 13.889294 +736.9 8.951202 +851 13.954843 +851.9 16.802622 +852.5 6.977422 +896.9 5.979607 +1012.5 7.632921 +1013.5 27.217771 +1014.4 16.05244 +1015.9 8.150036 +1058.8 7.676621 +1059.8 15.309541 +1174.3 10.823015 +1175.4 20.750182 +1177.1 6.635106 +1216.7 5.309541 +1220.8 9.278951 +1221.7 11.609614 +1335.3 5.731974 +1336.1 37.203205 +1337.1 31.267298 +1337.8 100 +1338.5 5.331391 +1339.2 26.933722 +1384.2 13.663511 +1482.1 9.300801 +1544.1 5.338674 +1544.8 36.314639 +1545.7 32.898762 +1546.5 14.734159 +1705.6 25.142025 +1706.5 9.060452 +1707.4 41.187181 +1708.2 9.264385 + +# SampleName = GalNAcGlcNAcGA +# InChI = InChI=1S/C18H30N2O12/c1-7(24)19-11-14(27)13(26)9(5-22)30-18(11)32-16-10(6-23)31-17(29-4-3-21)12(15(16)28)20-8(2)25/h3,9-18,22-23,26-28H,4-6H2,1-2H3,(H,19,24)(H,20,25)/t9-,10-,11-,12-,13+,14-,15-,16-,17-,18+/m0/s1 +# InChIKey = HYNRGMFOPBCTJM-HPSMHGLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148812.84960000005 +# MSLevel = MS2 +# IonizedPrecursorMass = 616.00 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011111111110111000000000000000000000000000 +406.5 5.155056 +412.6 2.39191 +614.8 16.777528 +615.4 100 +616 7.546067 + +# SampleName = GalNAcFucGlcNAcGA-II +# InChI = InChI=1S/C24H40N2O16/c1-8-15(32)18(35)19(36)24(38-8)42-21-14(26-10(3)31)22(37-5-4-27)40-12(7-29)20(21)41-23-13(25-9(2)30)17(34)16(33)11(6-28)39-23/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1 +# InChIKey = HVUVLPLEPNJPQG-MKZPGMNCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148754.94079999987 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.00 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.2 5.400956 +203.8 100 +204.5 4.514344 +209.6 3.268443 +210.4 2.000683 +221.4 2.364754 +222.1 12.411202 +287.8 3.369536 +299.8 2.481557 +317.2 1.954918 +317.8 16.270492 +318.4 1.222678 +349 2.251366 +349.6 15.389344 +350.3 3.933743 +355.8 1.833333 +359 1.947404 +365.8 1.254098 +366.4 8.531421 +367.1 7.540984 +368.3 1.169399 +376.2 2.596995 +377.1 6.464481 +394.6 3.721311 +406.3 14.938525 +407.1 11.810109 +412 2.878415 +412.8 7.124317 +513.1 1.248634 +546.7 1.013661 +547.8 1.355191 +552.1 2.076503 +553 1.989754 +761.7 2.114754 + +# SampleName = GlcNAcMan3GlcNAc2-I +# InChI = InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)33(16(7-49)67-37(19)65)73-39-21(45-12(3)53)28(60)34(17(8-50)71-39)74-41-32(64)35(75-40-31(63)29(61)23(55)14(5-47)69-40)25(57)18(72-41)9-66-42-36(30(62)24(56)15(6-48)70-42)76-38-20(44-11(2)52)26(58)22(54)13(4-46)68-38/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42+/m1/s1 +# InChIKey = VUYBSSUZZPSMQS-QDEQFOCJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149585.57150799994 +# MSLevel = MS2 +# IonizedPrecursorMass = 1264.00 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +325.9 8.370281 +365.3 85.368803 +366.1 41.099019 +370.2 59.868333 +371.1 96.103722 +372 13.422007 +372.5 6.045949 +469.2 8.061266 +527.4 72.69918 +528.2 30.632809 +528.9 14.738681 +531.8 5.683192 +572.6 10.896144 +573.5 38.814994 +574.2 36.665323 +649 6.543061 +649.7 7.362623 +671 7.026737 +688.7 70.939137 +689.4 27.045546 +690 72.094586 +690.9 6.354964 +695.2 10.46621 +734.7 19.72323 +735.8 23.001478 +736.6 8.182185 +737.3 18.849926 +793.5 7.832863 +850.8 6.045949 +891.3 16.135967 +891.9 70.159882 +892.7 41.811098 +893.3 7.953782 +893.8 29.343007 +896.7 44.417574 +897.8 33.333333 +898.6 58.686014 +926.8 8.585248 +936.1 6.3684 +1014.9 5.642886 +1017.3 19.736665 +1058.5 23.364235 +1059.4 100 +1060.1 17.143625 +1060.8 38.505979 +1061.9 6.005643 +1077.1 5.266694 +1092.6 5.548838 +1096.6 7.28201 +1100.7 8.558377 +1102.3 5.387613 +1106.9 7.053607 +1120 5.253258 +1120.9 10.184066 +1250.1 9.149536 +1261.1 6.999866 +1261.9 11.366385 +1262.7 32.271933 +1264.1 9.888486 + +# SampleName = GalNAcFucGlcNAcGA-I +# InChI = InChI=1S/C24H40N2O16/c1-8-15(32)19(36)21(42-23-13(25-9(2)30)18(35)16(33)11(6-28)40-23)24(38-8)41-20-14(26-10(3)31)22(37-5-4-27)39-12(7-29)17(20)34/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23+,24-/m1/s1 +# InChIKey = HZGGLLIOCMSPGP-XYMGAXSGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148754.94079999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.00 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 2.521147 +203.9 29.873602 +204.5 1.24842 +209.5 1.406417 +210.2 1.237725 +331.8 6.567817 +332.5 1.26738 +349.1 4.321828 +349.7 17.204667 +350.4 3.716091 +355.6 1.805542 +366 3.808459 +366.6 21.716091 +367.2 2.927078 +394.6 5.94069 +412.1 22.532815 +412.8 100 +413.4 6.713661 +414.1 1.793388 +511.9 1.834225 +512.9 3.753525 +539.9 3.01264 +540.8 6.290715 +551.8 3.069033 +552.4 14.253768 +553.1 6.533787 +557.9 30.223627 +558.6 93.096743 +559.3 15.23578 +560.1 3.286339 +569.5 2.199806 +714.8 2.837141 +715.8 5.051045 +760.7 18.818668 +761.4 55.90666 +762.2 24.054448 +763.2 1.312105 + +# SampleName = GalNAc2FucGlcNAcGA +# InChI = InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1 +# InChIKey = BYXUAMYDPJGJNM-GPVKSKMESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148675.56828399995 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 9.638889 +204 60.777778 +205.1 1.376111 +210 1.301667 +221.9 8.3 +318 2.796667 +331.4 2.414444 +332.1 1.028889 +349.1 4.169444 +349.7 35.672222 +350.4 5.433889 +352.2 1.040556 +366.2 3.176111 +366.9 9.944444 +367.7 2.763889 +375.9 2.211667 +376.5 10.933333 +377.3 2.42 +388.4 1.767778 +394.1 1.192778 +394.8 4.124444 +405.9 15.25 +406.5 100 +407.2 18.522222 +407.9 3.265556 +411.9 7.811111 +412.6 64.944444 +413.3 14.572222 +414 2.393889 +516.3 1.421667 +522.4 1.817222 +534.9 1.813333 +540.9 1.81 +552 36.227778 +552.7 65.833333 +553.5 5.588889 +554.2 1.333889 +558 12.044444 +558.7 22.788889 +559.8 1.748889 +568.8 8.422222 +569.5 20.5 +570.4 7.416667 +571.1 2.091667 +596.7 8.783333 +597.7 22.877778 +598.4 3.064444 +614.7 34.722222 +615.5 94.055556 +616.2 28.483333 +617 4.060556 +714.8 1.735556 +715.7 5.303333 +742.4 1.196667 +743 3.357778 +744 4.694444 +744.7 1.165556 +754.5 7.911111 +755.1 19.488889 +755.9 32.977778 +756.7 3.585 +760.5 9.666667 +761.2 73.055556 +762.1 36.1 +763 4.905556 +772.8 1.717222 +818.5 1.457778 +918.2 3.155556 +918.9 3.287778 +963.2 12.122222 +963.9 53.611111 +964.9 68.666667 +965.7 10.227778 +966.4 3.383889 + +# SampleName = GlcNAc2Man3GlcNAcFucGlcNAc +# InChI = InChI=1S/C56H94N4O40/c1-13-29(70)39(80)42(83)53(88-13)86-12-24-45(37(78)25(49(85)89-24)57-14(2)66)96-52-28(60-17(5)69)38(79)44(22(10-65)94-52)97-54-43(84)46(98-56-48(41(82)33(74)21(9-64)93-56)100-51-27(59-16(4)68)36(77)31(72)19(7-62)91-51)34(75)23(95-54)11-87-55-47(40(81)32(73)20(8-63)92-55)99-50-26(58-15(3)67)35(76)30(71)18(6-61)90-50/h13,18-56,61-65,70-85H,6-12H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55-,56+/m0/s1 +# InChIKey = DWCNMHMZSYJSGO-IMJCQESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148448.29019199984 +# MSLevel = MS2 +# IonizedPrecursorMass = 1612.00 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +324.5 5.520595 +365.1 36.079329 +365.8 100 +366.6 32.570557 +369.9 3.823417 +370.6 62.109077 +371.4 21.395881 +372.1 3.150267 +515.8 4.824561 +516.5 19.565217 +517.2 11.317696 +517.8 3.096873 +526.8 11.950801 +527.5 80.892449 +528.2 33.867277 +529 10.21167 +532.5 3.358124 +546.1 3.382914 +568.4 5.020976 +572.9 18.09878 +573.6 64.530892 +574.4 21.224256 +575.1 6.603738 +672.9 5.684592 +673.8 8.90923 +688.6 21.529367 +689.5 64.816934 +690.4 24.256293 +691.2 3.131198 +707.2 8.390542 +708.3 7.274981 +719 14.37643 +719.9 12.040427 +721 6.231884 +729.8 23.569794 +730.7 44.851259 +731.6 8.533562 +735 14.485126 +735.9 31.998474 +736.7 7.116705 +835.2 4.16476 +836.5 5.020976 +876.2 3.451564 +880.8 8.236079 +881.8 12.927155 +882.8 4.073227 +891.4 21.147979 +892.1 40.312738 +893.1 83.714722 +894 19.908467 +896.3 5.291762 +897 27.707857 +898 44.81312 +898.8 5.482456 +1013.7 5.8791 +1037.6 7.473303 +1038.8 13.396262 +1039.7 6.25286 +1042.2 3.545004 +1043 17.667811 +1044 29.118993 +1044.8 7.364607 +1058.2 7.934783 +1059.1 12.839436 +1059.9 20.861937 +1060.8 3.86537 +1094 9.439359 +1094.7 41.189931 +1095.3 10.919146 +1095.9 63.520214 +1096.7 26.258581 +1097.5 7.393211 +1099 3.930206 +1099.9 9.359268 +1101 11.214722 +1102 4.658658 +1204.3 16.744851 +1205.2 18.117849 +1206.1 31.655225 +1206.8 11.397788 +1239.9 3.182685 +1241.1 10.064836 +1242.3 4.689169 +1244.9 3.455378 +1245.6 7.850877 +1246.8 24.218154 +1247.6 8.114035 +1260.9 9.809306 +1261.8 24.313501 +1262.5 3.415332 +1263.1 31.540809 +1264.2 4.780702 +1406.8 24.809306 +1407.3 6.639969 +1407.9 68.668955 +1408.9 87.490465 +1409.8 32.723112 +1410.5 7.976735 +1464.6 3.539283 +1466.5 3.72807 +1609.8 4.691076 +1610.8 6.165141 +1611.7 13.844394 +1612.8 6.36537 + +# SampleName = Man7GlcNAc-III +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = SXGUPPZEIHABJP-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 13.18264 +370.3 17.775769 +371 100 +371.8 12.549729 +532.2 5.25859 +532.9 30.768535 +533.8 5.697107 +534.6 4.63472 +695.1 8.848101 +857.5 5.226944 + +# SampleName = FucGlcNAcThrNAc +# InChI = InChI=1S/C20H34N2O13/c1-7-14(28)16(30)17(31)20(32-7)35-18-13(22-9(3)27)19(34-12(6-25)15(18)29)33-11(5-24)10(4-23)21-8(2)26/h5,7,10-20,23,25,28-31H,4,6H2,1-3H3,(H,21,26)(H,22,27)/t7-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1 +# InChIKey = HJGQTBSNOJLBTK-HQXYHDJISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148786.63485200008 +# MSLevel = MS2 +# IonizedPrecursorMass = 660.00 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 5.458333 +203.9 43.663522 +204.5 1.433176 +264.8 2.640723 +310 2.468553 +310.7 57.751572 +311.3 11.289308 +312.1 1.103774 +349.1 8.537736 +349.7 69.033019 +350.3 2.232704 +410.6 1.028302 +455.9 3.547956 +456.8 14.756289 +467.3 3.545597 +468.1 2.396226 +512.7 6.452044 +513.4 90.172956 +514.1 44.457547 +514.9 1.014937 +612.8 2.758648 +613.6 5.357704 +623.9 1.313679 +631.8 1.624214 +640.7 1.494497 +641.5 4.867925 +658.7 35.998428 +659.4 100 +660.1 24.221698 +661 4.091981 + +# SampleName = GalGlcNAc2Man3GlcNAcFucGlcNAc-II +# InChI = InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)109-62-53(44(90)35(81)22(9-70)102-62)111-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1 +# InChIKey = NLSKTRPDDPYIMQ-UNNYNMINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148395.4667720002 +# MSLevel = MS2 +# IonizedPrecursorMass = 1774.00 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +312.6 2.45015 +324.7 4.583447 +365.1 33.897842 +365.8 100 +366.6 38.514067 +367.4 3.482655 +370.5 7.563507 +371.3 8.418465 +477.9 2.144223 +510.9 2.441956 +512.2 3.665665 +516.7 2.652281 +517.4 11.341164 +526.5 4.255668 +527.5 20.685605 +528.5 6.514613 +529.4 2.878995 +572.8 2.286261 +573.8 15.162524 +574.6 4.321224 +575.4 4.099973 +671.8 2.075936 +688.7 8.582355 +689.4 4.594373 +690.1 4.597105 +718.5 4.689975 +719.3 4.457798 +730 5.544933 +730.8 9.142311 +731.5 2.873532 +736.2 6.099426 +835.4 6.274242 +881.5 3.725758 +891.1 5.146135 +891.8 14.370391 +892.6 37.831194 +893.2 4.679049 +893.8 10.23764 +894.6 2.398252 +896.4 3.785851 +897.5 7.69735 +898.1 4.143677 +899 5.577711 +1014 2.204316 +1037.8 4.812893 +1038.5 2.056815 +1039.2 5.102431 +1039.9 2.807976 +1042.6 3.474461 +1043.5 22.950014 +1044.2 3.630156 +1053.8 10.95056 +1055.3 7.350451 +1058.5 7.006282 +1059.7 8.115269 +1061.4 5.293636 +1072.9 2.379131 +1100.6 2.417372 +1101.4 4.233816 +1114.4 2.329964 +1200.1 2.324502 +1203.6 5.801694 +1204.9 11.931166 +1205.6 17.814805 +1206.3 3.556405 +1207 5.932805 +1245.8 3.387053 +1246.6 3.447146 +1247.6 11.417645 +1248.3 2.400983 +1256.1 17.405081 +1256.7 2.365474 +1257.2 31.302923 +1258.2 27.205682 +1259 5.135209 +1260.9 7.429664 +1262.1 7.730128 +1263.2 6.954384 +1264 2.660475 +1406.8 14.47965 +1407.6 13.070199 +1408.3 47.801147 +1409.1 38.240918 +1409.8 3.411636 +1410.5 13.906037 +1425.2 2.810707 +1425.9 2.054084 +1552.4 2.062278 +1568.6 3.010107 +1569.3 6.424474 +1570.2 3.76673 +1570.9 14.356733 +1572.2 10.423382 +1627.8 2.652281 +1771.9 7.765638 +1773.5 8.803606 +1774.3 14.88118 +1775.3 6.591095 +1776.7 2.190658 +1779.9 4.995903 + +# SampleName = Man7GlcNAc-II +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = ITDQHOHMUCYEEB-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.3 8.61039 +371 44.584416 +371.6 6.616883 +532.4 9.941558 +533.4 9.025974 +695.2 7.909091 +857.5 7.980519 +1018.1 7.363636 +1018.9 13.071429 +1019.8 21.74026 +1180.1 5.403896 +1181.2 9.980519 +1341.8 7.019481 +1342.6 17.194805 +1343.6 20.331169 +1344.5 9.831169 +1503.1 8.805195 +1503.8 44.025974 +1504.7 65.909091 +1505.6 100 +1506.4 37.051948 +1507.1 12.194805 + +# SampleName = GalNAc2FucGlcNAcThrNAc +# InChI = InChI=1S/C36H60N4O23/c1-11-24(50)29(55)32(63-34-22(39-14(4)48)28(54)26(52)19(9-44)59-34)36(56-11)62-31-23(40-15(5)49)35(57-17(7-42)16(6-41)37-12(2)46)60-20(10-45)30(31)61-33-21(38-13(3)47)27(53)25(51)18(8-43)58-33/h7,11,16-36,41,43-45,50-55H,6,8-10H2,1-5H3,(H,37,46)(H,38,47)(H,39,48)(H,40,49)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-/m0/s1 +# InChIKey = SVVDSOGSSNNTFJ-HGRKVVHBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148627.88981999984 +# MSLevel = MS2 +# IonizedPrecursorMass = 1066.00 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +204.1 1.09477 +406.7 2.854109 +552.5 2.005112 +716 1.982698 +716.9 3.538734 +755.2 3.145497 +756.2 1.452222 +862 7.550138 +862.9 6.563114 +863.5 1.123083 +1064.1 5.312623 +1064.7 82.186394 +1065.7 100 +1066.4 8.096736 +1067.3 4.651986 + +# SampleName = Man7GlcNAc-V +# InChI = InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H +# InChIKey = VQHYLDCFBWAPDZ-IPSCQJQJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.2 9.244784 +370.4 13.158977 +371 100 +371.9 11.469292 +532.5 12.124596 +533.2 27.364091 +534 5.836027 +695.3 5.791948 + +# SampleName = Man7GlcNAc-V +# InChI = InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H +# InChIKey = VQHYLDCFBWAPDZ-IPSCQJQJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 11.75157 +371.1 29.344033 +371.9 6.404745 +532.8 11.905094 +533.5 5.782973 +695.4 7.745987 +856.5 4.508025 +857.4 4.496162 +1018.1 7.732031 +1019 21.807397 +1020 12.35171 +1020.6 4.673412 +1180.5 9.734822 +1181.2 4.391486 +1181.9 6.521284 +1342.1 4.688765 +1343.5 7.536636 +1503.5 23.007676 +1504.3 75.226797 +1505 9.002094 +1505.6 100 +1506.5 44.256804 +1507.2 7.327285 + +# SampleName = Man3GlcNAcFucGlcNAc +# InChI = InChI=1S/C40H68N2O30/c1-9-19(48)25(54)28(57)37(64-9)63-8-16-33(23(52)17(35(61)65-16)41-10(2)46)70-36-18(42-11(3)47)24(53)32(14(6-45)68-36)71-40-31(60)34(72-39-30(59)27(56)21(50)13(5-44)67-39)22(51)15(69-40)7-62-38-29(58)26(55)20(49)12(4-43)66-38/h9,12-40,43-45,48-61H,4-8H2,1-3H3,(H,41,46)(H,42,47)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+,40-/m0/s1 +# InChIKey = MBJUDFCXTUSNFA-IZVGJLGTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149607.0352239999 +# MSLevel = MS2 +# IonizedPrecursorMass = 1207.00 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +314.1 3.597867 +325.3 17.543915 +365.5 16.207654 +366.4 68.78921 +367.2 5.65872 +370.8 100 +371.8 64.930991 +372.6 7.095358 +487 3.980552 +516.9 20.627353 +517.8 20.345044 +527.5 9.557716 +528.2 42.440402 +529 23.48808 +534.3 3.350063 +572.9 4.956085 +573.7 42.220828 +574.5 63.550816 +575.7 14.435383 +671.5 3.136763 +673.6 5.580301 +674.6 7.020075 +689.1 11.524467 +689.7 52.572146 +690.5 99.623588 +691.3 43.224592 +691.9 8.409661 +719.6 4.874529 +722.1 3.155583 +736.2 5.43601 +737 20.395232 +737.7 6.144918 +835.5 6.166876 +836.4 12.321205 +837.3 13.365747 +863.1 3.823714 +881.9 3.842535 +884.1 3.350063 +897.5 11.060226 +898.4 15.602258 +899.4 18.252823 +900 3.036386 +1043.7 4.626725 +1060.3 7.227102 +1061.5 6.138645 +1206.2 4.087202 +1207.2 6.612296 + +# SampleName = Man2GlcNAcFucGlcNAc +# InChI = InChI=1S/C34H58N2O25/c1-8-17(42)21(46)25(50)33(54-8)61-29-16(36-10(3)41)30(52)55-13(6-39)28(29)60-31-15(35-9(2)40)20(45)27(12(5-38)57-31)59-34-26(51)23(48)19(44)14(58-34)7-53-32-24(49)22(47)18(43)11(4-37)56-32/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1 +# InChIKey = RMTBNYGUARXAMT-GGDROOSUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148659.85864399988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1044.00 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +324.6 11.699858 +349.3 2.667141 +365.8 43.790896 +366.4 18.236131 +370.6 100 +371.3 30.192034 +486.6 2.524893 +487.3 8.399716 +498.9 3.940256 +505.4 3.762447 +511.3 7.048364 +516.9 3.520626 +517.6 12.467994 +527.3 24.203414 +528.1 73.470839 +528.8 4.054054 +532.9 3.321479 +570.9 3.14367 +573.2 7.916074 +573.8 29.182077 +574.7 2.752489 +613.1 4.658606 +625.2 3.513514 +669.2 2.674253 +671 3.83357 +671.9 3.029872 +673.2 5.576102 +674.1 10.092461 +674.8 2.816501 +735.6 31.820768 +736.6 18.108108 +767.3 3.819346 +816.5 2.069701 +845.5 2.510669 +851.4 3.790896 +879.6 3.499289 +880.6 2.944523 +881.4 3.100996 +882.2 7.311522 +883 3.520626 +897.9 18.534851 +898.6 3.200569 +1042.7 2.681366 +1043.9 4.566145 +1045.2 2.15505 + +# SampleName = Man2XylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1 +# InChIKey = UDCWMKJVKMPGDB-KWQUQPGISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148564.776488 +# MSLevel = MS2 +# IonizedPrecursorMass = 1338.00 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +517 2.004302 +821.4 2.117394 +822.3 3.724647 +1176.4 1.642901 +1191.6 1.969883 +1192.5 1.195452 +1205.9 1.316533 +1207 1.803319 +1336.7 20.460971 +1337.4 100 +1337.9 8.24831 +1338.5 97.172711 +1339.2 32.489244 +1339.8 1.186847 + +# SampleName = XylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29+,30-,31-,32-,33-/m0/s1 +# InChIKey = YZUGNJJKBIRSES-AJNUFMRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148670.42332799998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1014.00 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +1012.6 15.09457 +1013.2 62.123246 +1014.2 100 +1014.9 26.43075 +1015.7 6.861501 + +# SampleName = Man5GlcNAc-IV +# InChI = InChI=1/C38H65NO31/c1-8(45)39-15-21(51)29(13(6-44)61-33(15)59)67-37-28(58)31(69-38-32(24(54)18(48)11(4-42)65-38)70-36-26(56)23(53)17(47)10(3-41)64-36)20(50)14(66-37)7-60-34-27(57)30(19(49)12(5-43)62-34)68-35-25(55)22(52)16(46)9(2-40)63-35/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-/m1/s1/f/h39H +# InChIKey = LNNJBNAGXRYVCJ-VYWZMOGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.6696999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.3 18.902068 +370.9 100 +371.7 36.8309 +372.4 8.909672 +532.3 27.752433 +533.1 70.407543 +533.9 11.692518 +648.3 5.060827 +694.3 18.172141 +695.3 31.402068 +696.3 5.451642 +856.3 7.877129 +857.1 16.134428 +1018.1 10.704075 +1019 29.942214 +1019.9 14.367397 +1179.7 14.437348 +1180.7 21.487226 +1181.5 29.394769 +1182.4 12.069647 + +# SampleName = Man6GlcNAc-II +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = BGVLLILAMOOZBG-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.1 8.209877 +370.4 39.437586 +371.2 75.377229 +372.1 24.492455 +532.5 15.788752 +533.3 38.264746 +534.2 9.636488 +694.7 10.685871 +695.6 12.496571 +856.4 26.001372 +857.4 61.721536 +858.2 17.729767 +1018.6 17.866941 +1019.4 25.082305 +1020.3 13.998628 +1180.4 21.502058 +1181.2 41.111111 +1181.9 8.257888 +1182.5 26.687243 +1341.4 14.403292 +1342.2 47.935528 +1343.1 100 +1344 84.430727 +1344.8 36.920439 + +# SampleName = Man7GlcNAc-III +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = SXGUPPZEIHABJP-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.5 3.831928 +325.2 8.930315 +370.4 12.038763 +371 100 +371.8 8.317798 +372.5 3.747596 +487.1 4.019825 +532.2 4.321645 +533 26.157716 +533.7 6.478769 +694.9 4.919367 +856.8 4.657494 + +# SampleName = GalGlcNAcMan3GlcNAc2-II +# InChI = InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(27(64)20(82-47)10-75-45-34(71)31(68)24(61)14(4-52)77-45)86-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-46-35(72)32(69)25(62)15(5-53)78-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-/m1/s1 +# InChIKey = XAQRHAPNJNVSNV-ITWWESPWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149532.74808799985 +# MSLevel = MS2 +# IonizedPrecursorMass = 1426.00 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +324.6 3.184103 +365.3 100 +366.2 95.547043 +367.3 15.080201 +370.2 22.690927 +370.9 68.901125 +371.7 8.695236 +527.2 24.634905 +527.9 20.737371 +528.8 10.859469 +572.8 26.981087 +573.4 5.898971 +574.1 31.410103 +574.8 10.706249 +648.1 7.091214 +688.9 5.089777 +689.7 25.879818 +690.5 15.190328 +707.5 3.950203 +734.8 6.176682 +735.6 41.153938 +736.2 3.981326 +737 5.748145 +851.2 3.121858 +891.8 8.336126 +893.1 10.825952 +896 7.02418 +896.7 12.006225 +897.6 38.328944 +898.2 20.509935 +899.1 6.377783 +1018.4 3.176921 +1052.8 4.656452 +1053.7 14.091453 +1055.3 27.292315 +1058.2 3.038066 +1058.9 22.959062 +1059.7 20.940867 +1060.5 32.583194 +1061.2 10.215466 +1166.3 5.252574 +1192.6 3.411539 +1261.7 4.218339 +1377.6 4.390711 +1423.1 3.37084 +1423.9 9.631314 +1424.7 6.521427 +1425.5 4.833613 + +# SampleName = 4-GlcNAc3Man3GlcNAc2 +# InChI = InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1 +# InChIKey = KIMXDNDGPDJFEL-DUUCGKCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149426.82647600007 +# MSLevel = MS2 +# IonizedPrecursorMass = 1670.00 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.8 69.550562 +366.7 22.539326 +371.1 64.134831 +372.1 7.925843 +527.4 17.559551 +528 53.483146 +528.7 24.359551 +533.6 6.791011 +546.5 6 +569.5 12.134831 +573.5 27.370787 +574.2 72.292135 +575 22.404494 +689.7 10.665169 +690.4 30.292135 +708 5.31236 +730.7 11.94382 +731.7 18.32809 +732.6 5.058427 +735.9 19.993258 +736.7 36.674157 +738.1 5.044944 +892.5 22.386517 +893.4 44.494382 +894.1 17.026966 +897.1 20.146067 +898 56.202247 +898.5 5.546067 +899.1 48.831461 +1059.8 31.505618 +1060.5 11.292135 +1061.2 26.629213 +1095.3 11.683146 +1096.3 42.359551 +1096.9 6.083146 +1097.4 34.786517 +1100.3 11.307865 +1101.2 29.910112 +1101.8 9.793258 +1102.5 17.741573 +1103.6 7.366292 +1262.5 30.247191 +1263.3 75.910112 +1264.2 94.853933 +1265 28.674157 +1265.6 10.579775 +1298.2 9.364045 +1299.3 24.157303 +1300.2 20.244944 +1301.2 16.8 +1464.7 8.613483 +1465.6 54.337079 +1466.1 6.150562 +1466.7 100 +1467.4 53.325843 +1468.2 27.483146 +1651.8 5.462921 +1667.6 7.080899 +1668.5 29.662921 +1669.2 22.4 +1670 22.177528 +1670.7 48.314607 +1671.5 13.155056 + +# SampleName = GlcNAcMan4GlcNAcManGlcNAc2 +# InChI = InChI=1S/C62H104N4O46/c1-14(74)63-27-39(86)48(23(10-72)98-54(27)95)107-57-30(66-17(4)77)40(87)49(24(11-73)104-57)108-61-47(94)52(111-62-53(43(90)35(82)22(9-71)103-62)112-56-29(65-16(3)76)38(85)32(79)19(6-68)100-56)50(109-55-28(64-15(2)75)37(84)31(78)18(5-67)99-55)26(106-61)13-97-59-46(93)51(110-60-45(92)42(89)34(81)21(8-70)102-60)36(83)25(105-59)12-96-58-44(91)41(88)33(80)20(7-69)101-58/h18-62,67-73,78-95H,5-13H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-/m1/s1 +# InChIKey = DBMBBXZYRBRWPB-OLHICTJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148400.55215200005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1790.00 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.6 55.750529 +366.5 8.365046 +370 20.204369 +370.6 67.89993 +371.3 23.777308 +515.1 12.149401 +528.2 30.85976 +565.4 11.649049 +568.2 41.613813 +569 18.562368 +569.8 22.529951 +572.9 7.167019 +573.4 100 +574.3 76.955603 +575.1 5.095137 +691.2 6.391825 +708.2 6.765328 +729.5 8.160677 +730.4 18.097252 +731.3 12.036646 +734.9 7.780127 +735.8 24.143763 +851.4 6.314306 +891.2 14.348132 +892 5.137421 +892.8 35.863284 +894.7 12.706131 +897.4 14.164905 +899.2 8.823115 +933 5.250176 +937.8 14.129669 +939 16.737139 +940 8.054968 +1013.1 6.779422 +1013.7 26.575053 +1053.4 25.34179 +1054.2 8.111346 +1054.9 36.539817 +1055.6 6.307259 +1056.4 6.779422 +1058.5 6.666667 +1081.9 5.792812 +1099.6 11.909796 +1101.9 15.792812 +1215.2 14.756871 +1216.1 27.01198 +1216.8 6.842847 +1217.7 32.551092 +1221.2 5.059901 +1256.3 14.418605 +1257.1 5.193798 +1257.7 17.688513 +1258.9 9.295278 +1260.9 6.40592 +1262.4 19.809725 +1263.4 17.019027 +1264.3 7.82241 +1303.6 5.200846 +1384.4 5.433404 +1417.7 58.167724 +1418.3 7.864693 +1418.8 39.238901 +1419.7 60.373502 +1420.9 31.832276 +1423.2 10.817477 +1424.6 53.502467 +1426.1 31.733615 +1465.5 5.680056 +1585.1 32.057787 +1585.8 42.670895 +1586.6 35.736434 +1587.4 11.19098 +1588.1 20.472163 +1588.9 5.567301 +1618.7 7.315011 +1626.2 9.534884 +1627.1 19.866103 +1629 18.75969 +1771.9 5.257223 +1786.7 7.343199 +1787.5 13.206483 +1788.2 64.207188 +1789.1 52.699084 +1790 47.610994 +1790.7 15.320648 +1791.4 25.792812 + +# SampleName = GalNAcFucGlcNAcThrNAc-II +# InChI = InChI=1S/C28H47N3O18/c1-9-19(39)22(42)23(43)28(44-9)49-25-18(31-12(4)38)27(45-14(6-33)13(5-32)29-10(2)36)47-16(8-35)24(25)48-26-17(30-11(3)37)21(41)20(40)15(7-34)46-26/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23-,24+,25+,26-,27+,28-/m0/s1 +# InChIKey = MZEGXLYZBJHREF-LNVKAKPNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148707.26233599999 +# MSLevel = MS2 +# IonizedPrecursorMass = 863.00 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.9 8.013929 +221.8 2.735351 +310.8 7.317483 +349.6 5.612392 +405.8 4.092219 +406.6 24.399616 +407.2 3.314121 +456.5 1.216138 +477.4 1.932517 +513.6 5.571566 +514.3 1.278098 +551.8 13.861671 +552.6 41.85879 +553.3 6.097502 +554.1 1.176513 +659.3 3.60951 +660 1.990874 +670.4 1.050913 +698.4 2.853026 +715.9 21.241595 +716.9 20.413064 +717.5 1.635927 +718.2 1.083333 +816.1 1.439001 +844 1.43828 +844.8 1.310038 +861.1 3.208453 +861.7 64.481268 +862.6 100 +863.2 26.128722 +864.1 3.51585 + +# SampleName = Man7GlcNAc2-I +# InChI = InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-58-49(38(83)29(74)18(7-65)97-58)106-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)10-90-52-42(87)46(103-53-39(84)34(79)25(70)14(3-61)93-53)30(75)21(99-52)11-91-57-48(37(82)28(73)17(6-64)96-57)105-54-40(85)35(80)26(71)15(4-62)94-54/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,55-,56+,57+,58-/m1/s1 +# InChIKey = LWZOTQFXKGNRCE-JJEIFUTQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148453.65034400037 +# MSLevel = MS2 +# IonizedPrecursorMass = 1708.00 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +323.7 4.611198 +324.7 28.7014 +365.9 16.407465 +370.6 22.597201 +371.3 53.99689 +527.1 4.906687 +527.8 16.267496 +528.6 16.158631 +572.9 4.323484 +574 46.640747 +574.7 9.766719 +648.8 4.377916 +665.3 5.217729 +689.4 21.251944 +690.1 7.091757 +734.5 5.660964 +736.1 6.765163 +851.3 10.5521 +852 6.51633 +852.7 14.510109 +1012.9 9.930016 +1014.2 5.03888 +1059.7 17.239502 +1060.8 14.03577 +1174.4 16.049767 +1175.3 25.069984 +1176.6 13.849145 +1177.5 5.108865 +1219.9 5.956454 +1221.4 18.48367 +1222.1 6.578538 +1223 5.956454 +1335.9 27.231726 +1336.4 4.766719 +1337 73.989114 +1338 69.160187 +1338.9 37.239502 +1381.8 5.062208 +1382.7 12.363919 +1383.8 47.55832 +1384.5 7.970451 +1498.2 9.883359 +1542.7 6.073095 +1543.3 22.270607 +1543.9 10.62986 +1544.8 31.905132 +1545.6 56.920684 +1546.7 23.849145 +1705 39.455677 +1706 80.015552 +1706.6 18.40591 +1707.2 100 +1708.1 75.342146 +1708.9 35.730949 + +# SampleName = Man7GlcNAc-III +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44)89-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = SXGUPPZEIHABJP-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 6.395926 +371 30.974145 +371.8 4.831549 +532.4 5.139723 +533.2 10.357796 +694.7 3.476103 +695.5 3.003395 +856.2 7.330896 +857.2 14.050666 +858 4.89684 +1018.9 6.52912 +1019.9 3.66153 +1180.3 6.795508 +1181.3 9.579525 +1182.2 4.369287 +1341.7 4.209976 +1342.5 6.184382 +1343.4 14.651345 +1344.1 4.460695 +1503.3 19.211282 +1504.4 69.313137 +1504.9 3.97754 +1505.4 100 +1506.3 37.790546 +1506.9 8.412118 + +# SampleName = Man7GlcNAc-V +# InChI = InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H +# InChIKey = VQHYLDCFBWAPDZ-IPSCQJQJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 6.890955 +370 8.150465 +370.8 100 +371.5 39.154691 +372.4 9.912088 +487.2 4.030431 +532.7 34.860524 +533.5 27.641589 +534.3 7.668639 +694 3.606086 +694.6 11.379544 +695.4 17.075232 +855.9 3.748098 +857.2 6.096365 +1017.9 5.609467 +1018.6 17.142857 +1019.3 7.607777 +1020.1 12.104818 +1181.5 9.17836 +1341.5 3.251057 +1504 3.895182 +1505.5 6.500423 + +# SampleName = Man7GlcNAc-I +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H +# InChIKey = HOUKYKCZGHGTGU-XMYHVMPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 10.065666 +370.4 27.204503 +371.1 100 +372.2 9.195591 +532.8 29.104128 +533.5 7.586773 +694.6 4.172139 +695.4 4.648218 +857.4 4.29878 + +# SampleName = Man6GlcNAc-IV +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1/f/h45H +# InChIKey = DZKRQYUJSWFLIP-KUODOYKHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.2 31.343563 +370.9 100 +371.8 58.832335 +475.8 16.20509 +531.9 15.849551 +532.5 63.828593 +533.3 26.646707 +534.1 37.668413 +695.5 17.571108 +696.5 20.976796 +856.1 21.556886 +856.8 55.164671 +857.7 57.55988 +1018.6 42.065868 +1019.9 54.247754 +1181.1 29.921407 +1181.8 17.608533 +1182.4 27.151946 +1341.9 23.708832 +1342.8 58.851048 +1343.9 89.277695 + +# SampleName = GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc +# InChI = InChI=1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-13-27-51(43(90)29(56(97)101-27)65-16(2)76)109-60-33(69-20(6)80)44(91)50(26(12-75)107-60)110-62-49(96)53(112-64-55(47(94)39(86)25(11-74)106-64)114-59-32(68-19(5)79)42(89)37(84)23(9-72)104-59)52(111-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)28(108-62)14-99-63-54(46(93)38(85)24(10-73)105-63)113-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61+,62-,63-,64+/m0/s1 +# InChIKey = LGIFPLOCVVLNMS-HNHLYWLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149368.91767600013 +# MSLevel = MS2 +# IonizedPrecursorMass = 1816.00 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365 2.983235 +370.8 1.087278 +516.7 1.629684 +533.1 1.568047 +546 2.640533 +568 4.31213 +572.2 1.289448 +574.6 1.052761 +720.3 2.031558 +730.9 1.114398 +734.8 1.116864 +892.4 1.208087 +893.2 1.042899 +933.7 2.771203 +938.9 4.442801 +1084.6 4.122288 +1094 2.048817 +1095 4.960552 +1096.2 4.5143 +1242.1 1.082347 +1244.9 1.028107 +1246.9 2.177022 +1290.8 1.030572 +1297.8 2.670118 +1298.5 2.32002 +1299.1 2.840237 +1364.9 1.624753 +1406.6 1.612426 +1407.4 3.715483 +1408.2 8.434418 +1409.5 5.653353 +1410.3 1.900888 +1449.5 1.733235 +1465.8 2.556706 +1592.9 1.183432 +1608.9 1.077416 +1609.6 12.581361 +1610.4 13.473866 +1611.3 32.39645 +1612 15.973866 +1612.6 20.658284 +1667.6 1.518738 +1741.2 2.051282 +1787.5 2.009369 +1810.4 1.807199 +1811.7 11.762821 +1812.3 1.395464 +1812.9 39.965483 +1813.6 18.360454 +1814.3 100 +1815.3 58.530572 +1816.2 25.246548 +1817 2.287968 +1836.2 1.35355 + +# SampleName = Man4GlcNAc2-II +# InChI = InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-40-30(61)34(73-39-28(59)26(57)20(51)12(4-44)67-39)22(53)16(69-40)8-63-37-29(60)33(21(52)13(5-45)65-37)72-38-27(58)25(56)19(50)11(3-43)66-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40+/m1/s1 +# InChIKey = JLIYCCOXPQPUOY-UEXZJQTBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148712.12060399988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1222.10 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.2 4.46988 +325 15.918675 +325.7 2.870482 +342.3 2.300452 +365.2 16.076807 +365.9 43.079819 +366.6 7.033133 +367.3 2.014307 +370.1 12.033133 +370.8 100 +371.6 9.134036 +372.3 5.333584 +486.7 2.392319 +526.7 2.622741 +527.3 38.893072 +528.2 23.569277 +529 2.154367 +532.8 2.208584 +573.1 16.189759 +573.9 44.804217 +574.9 6.423946 +688.9 19.871988 +689.8 36.159639 +691 4.843373 +734.7 3.811747 +735.8 11.950301 +736.7 3.412651 +850.7 10.881024 +851.4 35.240964 +852.3 18.968373 +853.2 6.229669 +897 5.45256 +897.8 10.549699 +898.7 3.973645 +1058.9 4.832078 +1059.8 6.519578 +1061.3 2.057229 +1221 2.490964 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II +# InChI = InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1 +# InChIKey = XLVQONNNXNCFCA-KKAKRDGQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149316.09425600004 +# MSLevel = MS2 +# IonizedPrecursorMass = 1978.00 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.6 37.549519 +366.2 14.318053 +369.5 7.923033 +370.8 20.882852 +442 8.121109 +489.3 9.309564 +527.1 7.187323 +546 9.564233 +547.3 8.347482 +568.3 19.185059 +569.2 20.996038 +574.1 8.319185 +616 7.074137 +688.3 7.498585 +689.4 11.771364 +713.5 7.781551 +730.7 15.421619 +735.1 14.431239 +741.5 18.619128 +897.5 8.121109 +938 10.611205 +992.6 13.186191 +998 9.535937 +1034.5 8.007923 +1053.4 9.451047 +1081.2 7.102434 +1084.1 23.542728 +1099.9 10.299943 +1100.5 8.121109 +1144.9 7.300509 +1244.8 12.082626 +1246.1 9.59253 +1246.9 38.426712 +1250.7 7.357102 +1256.2 11.120543 +1258.4 11.743067 +1259.6 12.224109 +1262.4 11.488398 +1356.6 10.130164 +1373.4 8.290889 +1398.6 9.394454 +1406.4 10.158461 +1407.4 23.429542 +1408.4 22.750424 +1409.1 9.479344 +1448.4 10.724392 +1449.8 10.922467 +1460.1 12.054329 +1460.9 9.366157 +1462.2 12.110922 +1609.1 18.109791 +1609.8 17.062818 +1610.5 28.296548 +1611.3 52.433503 +1612.1 18.93039 +1613 43.123939 +1772.4 19.10017 +1773.7 8.432371 +1775.5 11.96944 +1811.2 10.469723 +1861.2 7.753254 +1880.5 12.365591 +1932 9.677419 +1972.4 7.385399 +1973.8 10.158461 +1974.7 48.924731 +1975.6 81.409168 +1976.6 100 +1977.6 17.091115 +1978.9 22.693831 + +# SampleName = 3-Man2GlcNAc +# InChI = InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H +# InChIKey = NNISLDGFPWIBDF-NGHSNJJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148797.13995999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 695.00 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 15.639239 +353.8 3.547306 +370.2 3.742964 +370.8 100 +371.3 4.45725 +486.7 2.345216 +532.7 11.917716 +694.6 2.590458 + +# SampleName = 3-Man2GlcNAc +# InChI = InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H +# InChIKey = NNISLDGFPWIBDF-NGHSNJJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148797.13995999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 695.00 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 2.224663 +370.8 43.332287 +371.4 3.402887 +532.1 11.675557 +532.8 35.393787 +533.4 5.470662 +694.1 45.293379 +694.8 100 +695.5 12.190147 +696.4 2.212112 + +# SampleName = Man5GlcNAc2-I +# InChI = InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1 +# InChIKey = XWWHPWNSSSAMOV-AQOPNEMVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148359.29718400008 +# MSLevel = MS2 +# IonizedPrecursorMass = 1383.80 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.5 5.748358 +325.2 2.806468 +365 2.46286 +365.6 23.304699 +366.3 9.432036 +370.1 11.005558 +370.8 43.415867 +371.5 4.426478 +486.7 3.225872 +527 9.922183 +527.7 30.97524 +528.3 7.218797 +572.9 4.494189 +573.6 20.768065 +574.3 7.93431 +688.8 11.056089 +689.9 23.264275 +691 2.273876 +735.1 3.831228 +736.1 7.535119 +850.3 5.050025 +850.9 29.57049 +851.8 52.218292 +852.6 5.257201 +896.2 7.149065 +897 11.005558 +897.9 19.868621 +898.8 2.367863 +1011.9 6.542698 +1012.5 42.233451 +1013.6 100 +1014.3 31.824154 +1015 6.057605 +1058.2 4.267812 +1059 16.563921 +1060 21.202628 +1060.9 4.244568 +1220.1 21.303689 +1220.9 62.86003 +1222 47.25619 +1222.9 9.656392 +1381.5 6.2476 +1382.1 45.194543 +1383.1 70.995452 +1384 66.03335 +1384.8 9.017686 + +# SampleName = GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc +# InChI = InChI=1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-13-27-51(43(90)29(56(97)101-27)65-16(2)76)109-60-33(69-20(6)80)44(91)50(26(12-75)107-60)110-62-49(96)53(112-64-55(47(94)39(86)25(11-74)106-64)114-59-32(68-19(5)79)42(89)37(84)23(9-72)104-59)52(111-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)28(108-62)14-99-63-54(46(93)38(85)24(10-73)105-63)113-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61+,62-,63-,64+/m0/s1 +# InChIKey = LGIFPLOCVVLNMS-HNHLYWLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149368.91767600013 +# MSLevel = MS2 +# IonizedPrecursorMass = 1816.00 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +349.2 17.724551 +350.2 11.362275 +365.3 64.820359 +366.2 38.068862 +370.7 83.398204 +371.5 21.482036 +372.2 15.419162 +497.5 19.281437 +517.2 14.88024 +527.1 12.305389 +527.8 26.167665 +568 14.745509 +569 52.994012 +573 19.835329 +573.9 50.344311 +575 56.377246 +718.8 24.91018 +720.1 13.368263 +730.2 100 +735.9 38.458084 +881.5 18.532934 +891.3 11.931138 +893.1 29.251497 +910.9 13.248503 +998 13.832335 +1043 10.269461 +1080 10.718563 +1084.4 11.482036 +1093.9 24.565868 +1095.9 30.808383 +1096.7 20.643713 +1100.9 34.371257 +1102.2 15.02994 +1205.6 12.58982 +1217.5 17.290419 +1246.2 11.482036 +1247.1 18.622754 +1261.6 28.188623 +1262.8 37.080838 +1296.8 20.344311 +1297.6 25.10479 +1298.8 69.476048 +1300.1 50.883234 +1302.6 11.751497 +1407 38.727545 +1407.7 11.676647 +1408.3 59.95509 +1409.9 35.254491 +1447.5 10.703593 +1450.4 25.134731 +1463.3 11.077844 +1466.6 10.853293 +1609.5 31.571856 +1610.4 90.703593 +1611.6 70.733533 +1612.4 44.91018 +1613.3 17.52994 +1752.4 40.583832 +1812.9 30.01497 +1813.8 58.937126 +1814.9 35.583832 +1815.6 17.39521 +1816.3 22.829341 + +# SampleName = 3-Man2GlcNAc +# InChI = InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H +# InChIKey = NNISLDGFPWIBDF-NGHSNJJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148797.13995999985 +# MSLevel = MS2 +# IonizedPrecursorMass = 695.00 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 6.706779 +370.2 3.853456 +370.8 100 +371.4 3.822704 +486.8 2.829255 +532 2.104559 +532.6 36.248162 +533.2 10.300842 +693.9 4.608905 +694.7 19.909079 +695.4 5.316219 + +# SampleName = ManXylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-/m0/s1 +# InChIKey = UNMLVGNWZDHBRA-PVSFMIOHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148617.5999079999 +# MSLevel = MS2 +# IonizedPrecursorMass = 1176.00 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +324.9 4.504505 +365.2 5.596847 +365.9 39.076577 +366.5 4.50732 +370.4 11.120495 +371 91.779279 +371.6 6.948198 +487 2.012669 +497.2 4.048423 +497.8 31.644144 +498.6 4.974662 +516.3 10.886824 +517 31.221847 +517.7 2.329673 +527.2 6.511824 +527.9 24.617117 +528.6 2.579955 +573 3.944257 +573.7 34.938063 +574.4 14.543919 +643.2 2.297297 +644 2.846284 +659.1 34.121622 +659.8 100 +660.5 28.032095 +673.3 2.390766 +674.1 4.358108 +690.1 3.032095 +719.3 3.600788 +720.3 3.676802 +735.3 9.025901 +736.1 21.663851 +736.7 2.798986 +805.3 10.66723 +806.1 21.055743 +806.8 3.116554 +851.9 3.155968 +867.2 11.447072 +868 22.868806 +868.7 8.828829 +881.2 3.065878 +882.3 4.712838 +897.3 6.216216 +898.2 12.72241 +1013.1 4.636824 +1014 11.734234 +1014.8 5.689752 +1028.7 3.828829 +1029.4 22.942005 +1030.3 29.279279 +1031 5.478604 +1043.3 4.245495 +1044.4 5.982545 +1174.8 7.046734 +1175.5 28.716216 +1176.5 31.925676 +1177.2 2.235923 + +# SampleName = Man2GlcNAcFucGlcNAc +# InChI = InChI=1S/C34H58N2O25/c1-8-17(42)21(46)25(50)33(54-8)61-29-16(36-10(3)41)30(52)55-13(6-39)28(29)60-31-15(35-9(2)40)20(45)27(12(5-38)57-31)59-34-26(51)23(48)19(44)14(58-34)7-53-32-24(49)22(47)18(43)11(4-37)56-32/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1 +# InChIKey = RMTBNYGUARXAMT-GGDROOSUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148659.85864399988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1044.00 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +307.9 2.317263 +324.7 43.934681 +325.4 30.536547 +350.3 2.861586 +354.3 5.396579 +365.6 100 +366.2 19.74339 +370.4 62.799378 +371.2 90.66874 +371.8 5.723173 +384.2 2.682737 +414.3 4.012442 +421.2 2.325039 +487.3 6.531882 +509.5 6.166407 +516.9 4.984448 +527.7 27.115086 +528.6 5.598756 +532.2 3.281493 +533.4 3.211509 +573.3 14.673406 +574.2 9.051322 +595.9 3.07154 +642.6 3.40591 +654.2 2.130638 +672.6 5.723173 +673.6 3.709176 +674.2 3.77916 +674.8 6.874028 +689.4 7.317263 +694 4.144635 +698 2.760498 +736 4.455677 +736.6 6.049767 +788.7 5.816485 +833.4 3.343701 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-II +# InChI = InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1 +# InChIKey = XLVQONNNXNCFCA-KKAKRDGQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149316.09425600004 +# MSLevel = MS2 +# IonizedPrecursorMass = 1978.00 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +306.5 7.539218 +365.6 61.624912 +366.2 26.270194 +369.3 9.295247 +441.9 7.492391 +527.2 10.442519 +568.1 10.934207 +569.2 38.679466 +574.1 14.961367 +638.2 7.328494 +689.6 15.148677 +713.5 11.355654 +730.8 20.744556 +777.5 10.442519 +800.3 8.171388 +897.5 11.683446 +938 17.466635 +998 15.687193 +1051.4 8.663077 +1056.6 9.69328 +1084.1 38.819948 +1088.8 9.786935 +1100.4 13.462889 +1144.9 12.90096 +1146.8 8.850386 +1243.7 7.281667 +1245.6 12.409272 +1246.8 36.829782 +1251 7.515804 +1254.9 8.663077 +1258.3 17.068602 +1259.6 19.409974 +1260.8 10.981035 +1262.6 13.275579 +1384.4 9.669867 +1398.6 16.038399 +1406.4 16.202295 +1407.2 25.029267 +1408.2 14.305783 +1409.1 16.92812 +1445.2 7.351908 +1448.4 17.209085 +1449.8 18.473425 +1459.6 8.920627 +1460.2 7.703114 +1460.9 16.764224 +1461.5 12.783891 +1462.3 10.910794 +1491 7.445563 +1495.8 7.820183 +1593.8 7.586045 +1609.1 16.764224 +1609.8 29.665184 +1611 86.958558 +1612.3 30.227113 +1613 29.267151 +1725.9 8.428939 +1771.4 8.405526 +1772.5 24.654648 +1773.7 14.563334 +1775.5 20.112386 +1780.3 10.348864 +1798.2 7.398736 +1811.2 15.687193 +1813.2 7.468977 +1836.1 7.000702 +1852.9 7.375322 +1861.4 9.997659 +1932 17.396394 +1974.8 100 +1975.8 95.97284 +1976.7 94.123156 +1977.6 28.939358 +1978.9 41.746664 + +# SampleName = ManXylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-/m0/s1 +# InChIKey = UNMLVGNWZDHBRA-PVSFMIOHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148617.5999079999 +# MSLevel = MS2 +# IonizedPrecursorMass = 1176.00 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +314.1 1.065354 +324.9 12.127559 +325.6 1.324409 +365.3 8.417323 +366 38.755906 +366.6 2.990551 +370.3 4.733858 +370.9 100 +371.5 7.847244 +487 2.585827 +497.2 3.804724 +497.9 14.988976 +498.6 2.872441 +516.6 4.650394 +517.5 1.811024 +527.1 2.577953 +527.7 21.212598 +528.4 4.937008 +533.1 1.198583 +573.2 9.933858 +574 24.724409 +574.7 2.784252 +659.2 6.806299 +660 12.932283 +660.7 1.823622 +673.1 1.207559 +674.1 1.426299 +689.9 2.806299 +690.6 1.074016 +735.4 3.346457 +736.2 6.225197 +806.1 1.225039 +868.3 1.617323 + +# SampleName = rebaudioside N +# InChI = InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/t20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,53+,54+,55+,56-/m0/s1 +# InChIKey = AKEKAGBWNXIWSS-ZFXKUSSPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -534.2447199998333 +# MSLevel = MS2 +# IonizedPrecursorMass = 1273.00 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +317.3 1.549064 +622.8 1.291386 +623.7 1.838577 +640.6 8.812734 +641.5 12.602996 +802.4 43.220974 +803.3 100 +803.9 22.850187 +844.8 1.117228 +1110.3 3.066667 +1111.3 4.067416 +1112.1 3.853933 +1271.9 4.078652 +1272.7 11.134831 +1273.8 13.426966 +1274.5 3.498502 + +# SampleName = stevioside +# InChI = InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 +# InChIKey = UEDUENGHJMELGK-HYDKPPNVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -370.68907999992007 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.00 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +640.2 27.123231 +640.9 100 +641.4 4.737719 +803.1 1.623439 + +# SampleName = rebaudioside C +# InChI = InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1 +# InChIKey = QSRAJVGDWKFOGU-WBXIDTKBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -428.5978799999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 949.00 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +316.6 1.721434 +317.2 15.998961 +412.3 1.307999 +413 11.970222 +413.6 2.397853 +443.1 1.045014 +461 4.930748 +478.4 4.591413 +479.1 22.939751 +479.8 1.331717 +606.3 3.668629 +607.1 9.864958 +624.3 26.592798 +625 100 +625.7 9.688366 +626.4 1.04536 +640.5 14.406163 +641.3 13.112881 +786.3 36.790166 +787.2 79.968837 +787.8 15.633657 + +# SampleName = dulcoside A +# InChI = InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 +# InChIKey = CANAPGLEBDTCAF-NTIPNFSCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -375.77446000000236 +# MSLevel = MS2 +# IonizedPrecursorMass = 787.00 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +624.2 21.366831 +624.9 100 +625.5 15.010541 +626.3 1.35383 +786.3 18.176388 +787.2 21.268447 +787.8 1.036543 + +# SampleName = rebaudioside E +# InChI = InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 +# InChIKey = RLLCWNUIHGPAJY-SFUUMPFESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -423.5124999999016 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +640.9 4.907207 +641.6 1.670764 +802.5 2.63196 +803.4 5.427814 +804.1 3.277898 +964.1 26.994456 +964.8 53.651482 +965.7 100 +966.3 7.864546 + +# SampleName = rubusoside +# InChI = InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 +# InChIKey = YWPVROCHNBYFTP-OSHKXICASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -317.86565999993854 +# MSLevel = MS2 +# IonizedPrecursorMass = 641.00 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +478.2 7.081462 +478.9 100 +496.3 1.506094 +497 4.552919 +640.1 6.760744 +640.9 15.689545 + +# SampleName = rebaudioside D +# InChI = InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1 +# InChIKey = RPYRMTHVSUWHSV-CUZJHZIBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -476.3359199998831 +# MSLevel = MS2 +# IonizedPrecursorMass = 1127.00 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +317.2 4.63652 +413.3 1.710933 +478.8 1.195192 +479.5 1.225529 +622.4 1.423583 +623.2 2.820263 +623.9 1.272467 +640.6 15.002862 +641.4 26.914711 +642.1 3.436749 +802.1 5.492845 +802.7 67.887808 +803.5 100 +804.1 5.495707 +964.8 1.914711 +966.2 1.624499 +1126.8 1.505438 +1127.8 1.692616 + +# SampleName = rebaudioside I +# InChI = InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-37(67)38(29(59)22(15-54)72-44)74-41-34(64)31(61)26(56)19(12-51)69-41)25(49)6-10-50(18,17-49)78-45-40(76-43-36(66)33(63)28(58)21(14-53)71-43)39(30(60)23(16-55)73-45)75-42-35(65)32(62)27(57)20(13-52)70-42/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1 +# InChIKey = BSVKOVOOJNJHBR-PBQKZBBNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -476.3359199998831 +# MSLevel = MS2 +# IonizedPrecursorMass = 1127.00 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +801.9 3.680869 +802.5 42.865497 +803.4 100 +804 19.766082 +1126.2 1.33584 +1127 1.680869 +1128 1.849624 + +# SampleName = dulcoside A +# InChI = InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 +# InChIKey = CANAPGLEBDTCAF-NTIPNFSCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -375.77446000000236 +# MSLevel = MS2 +# IonizedPrecursorMass = 787.00 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +316.7 8.177753 +317.3 43.236445 +358.9 3.580212 +371.5 2.903857 +413.1 4.832309 +413.8 9.035774 +460.5 6.959195 +461.2 14.745668 +462.9 3.764673 +478.4 28.060369 +479.1 100 +479.7 12.697037 +624.4 46.0872 +625.1 83.73393 +625.8 7.766909 +641.3 2.168809 +651.7 1.942426 +787.1 4.262158 + +# SampleName = rebaudioside M +# InChI = InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/t20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,53-,54-,55-,56+/m1/s1 +# InChIKey = GSGVXNMGMKBGQU-PHESRWQRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -529.1593399999783 +# MSLevel = MS2 +# IonizedPrecursorMass = 1289.00 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +317.3 1.346692 +623.3 1.26465 +640.6 4.627599 +641.4 13.720227 +802.4 42.041588 +803.3 100 +803.9 17.240076 +845.4 1.94707 +1126.5 1.807561 +1127.4 2.305482 +1128.3 2.000378 +1287.6 2.314178 +1288.3 9.243856 +1289.3 7.459357 +1290.1 10.775047 +1290.8 1.194329 + +# SampleName = rebaudioside B +# InChI = InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 +# InChIKey = DRSKVOAJKLUMCL-MMUIXFKXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -370.68907999992007 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.00 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +802.2 45.38036 +803.1 100 +803.8 7.685569 +804.7 2.515906 + +# SampleName = rebaudioside H +# InChI = InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-43-36(65)33(62)29(58)22(15-53)71-43)25(49)7-11-50(18,17-49)77-45-40(39(30(59)23(16-54)72-45)74-42-35(64)32(61)28(57)21(14-52)70-42)75-44-37(66)38(26(55)19(2)68-44)73-41-34(63)31(60)27(56)20(13-51)69-41/h19-45,51-66H,1,5-17H2,2-4H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,47+,48+,49+,50-/m0/s1 +# InChIKey = UYOANCNCPRFKOY-PGTJKNIJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -481.42129999973804 +# MSLevel = MS2 +# IonizedPrecursorMass = 1111.00 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +786.8 3.331131 +787.8 3.435178 +948 3.845582 +948.6 57.002477 +949.5 100 +950.3 8.422791 +1110.1 2.435178 +1110.9 8.406276 +1112 6.792733 + +# SampleName = dulcoside B +# InChI = InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(48)49)21(37)7-11-38(16,15-37)55-33-30(54-31-27(46)25(44)22(41)17(2)50-31)29(24(43)19(14-40)52-33)53-32-28(47)26(45)23(42)18(13-39)51-32/h17-33,39-47H,1,5-15H2,2-4H3,(H,48,49)/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 +# InChIKey = RAIDWZDHEYTVLQ-KKZJXQHPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -375.7744599998887 +# MSLevel = MS2 +# IonizedPrecursorMass = 787.00 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +785.8 1.921319 +786.3 59.732916 +787.2 100 +787.8 9.700433 +788.6 1.962223 + +# SampleName = rebaudioside A +# InChI = InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 +# InChIKey = HELXLJCILKEWJH-NCGAPWICSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -423.5124999999016 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +801.9 1.406647 +802.5 51.476051 +803.4 93.294233 +804 11.788856 +964 7.815249 +964.6 71.896383 +965.6 100 +966.2 11.994135 + +# SampleName = rebaudioside O +# InChI = InChI=1S/C62H100O37/c1-20-12-61-10-6-28-59(3,29(61)7-11-62(20,19-61)99-57-50(97-54-44(83)40(79)34(73)25(16-66)90-54)48(36(75)27(18-68)92-57)95-53-43(82)39(78)33(72)24(15-65)89-53)8-5-9-60(28,4)58(85)98-56-49(47(35(74)26(17-67)91-56)94-52-42(81)38(77)32(71)23(14-64)88-52)96-55-45(84)46(30(69)21(2)86-55)93-51-41(80)37(76)31(70)22(13-63)87-51/h21-57,63-84H,1,5-19H2,2-4H3/t21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,59+,60+,61+,62-/m0/s1 +# InChIKey = KTOQMKFUTRIEQB-GXSUQLSCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -587.0681399999285 +# MSLevel = MS2 +# IonizedPrecursorMass = 1435.00 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +316.8 1.034507 +317.6 3.607693 +412.8 1.352567 +413.7 2.162353 +461.5 1.403055 +478.7 2.172253 +479.6 3.07453 +622.8 2.735115 +623.7 4.054589 +640 1.135624 +640.7 24.635837 +641.6 40.008485 +642.2 2.995333 +802 4.679678 +802.6 82.661575 +803.1 3.437986 +803.7 100 +804.4 4.709376 +1272.6 1.606562 + +# SampleName = rebaudioside G +# InChI = InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+/m1/s1 +# InChIKey = OKPSCKUJXYCMPR-GXTBKCSKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -370.68907999992007 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.00 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +640.1 18.416961 +640.8 100 +641.4 14.586572 +642.5 1.328622 +802.2 8.855124 +803.1 21.279152 +803.7 2.080565 + +# SampleName = steviolbioside +# InChI = InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 +# InChIKey = OMHUCGDTACNQEX-OSHKXICASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -317.86565999993854 +# MSLevel = MS2 +# IonizedPrecursorMass = 641.00 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.4 2.7103 +316.9 100 +317.6 15.680258 +413.2 3.587983 +461 8.386266 +478.2 15.38412 +479 46.845494 +479.6 4.427039 +640.9 2.856223 + +# SampleName = rebaudioside F +# InChI = InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1 +# InChIKey = HYLAUKAHEAUVFE-AVBZULRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -412.947815999928 +# MSLevel = MS2 +# IonizedPrecursorMass = 935.00 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010011001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +771.8 2.533434 +772.4 50.999249 +773.2 100 +773.8 11.672427 +933.8 6.731781 +934.4 49.226146 +935.3 71.239669 +936 3.927874 + +# SampleName = Man8GlcNAc-II +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = LQDFTCZNRPNLNW-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.2 2.414962 +371 8.970588 +371.6 2.179668 +532.8 2.351662 +856.6 4.160486 +857.5 7.378517 +1342.2 4.2289 +1343.1 8.318414 +1344 3.299233 +1504.5 4.017263 +1505.3 2.918798 +1665.2 20.991049 +1666 50.594629 +1666.9 100 +1667.5 4.172634 +1668 57.346547 +1668.8 10.095908 + +# SampleName = Man5GlcNAc-II +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H +# InChIKey = OZVKYBCQBZVIMQ-UFMFXXDWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.3 13.449485 +370.9 100 +371.7 26.329897 +372.5 5.65567 +532.2 11.11134 +533.1 29.793814 +695 8.85567 + +# SampleName = GlcNAc2Man2XylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1 +# InChIKey = AVKOSBZBWSUEOK-AUJHOTQJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148406.0314559997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1744.00 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +336.1 2.614594 +365.6 11.449379 +366.4 3.691275 +370.7 9.313152 +371.4 3.2329 +372.1 2.321862 +516.9 6.435813 +527.6 6.380123 +528.5 4.552335 +573.4 9.334571 +574.4 8.860488 +659.5 2.237612 +660.8 3.621305 +719.1 4.382408 +719.9 4.168214 +720.8 2.03627 +736.1 3.140083 +862.4 2.340426 +891.8 4.018278 +892.7 4.552335 +893.6 2.491789 +897.9 4.225332 +1014.2 2.173354 +1024.7 8.24361 +1026.4 2.358989 +1159.4 2.89733 +1171.2 5.654719 +1175.3 2.273311 +1191.3 2.800228 +1193 3.655576 +1226.3 10.418392 +1227.1 11.079537 +1228.1 8.493503 +1228.9 6.741397 +1233.1 3.344281 +1261.4 2.450378 +1262.8 5.56333 +1337.3 7.155505 +1373.6 2.871626 +1374.5 4.592318 +1375.7 2.773097 +1377.2 5.314865 +1378.5 3.46423 +1380 3.265743 +1393 2.770241 +1393.9 11.590747 +1394.6 2.424675 +1395.3 7.733828 +1408.6 3.824075 +1410.1 2.111952 +1523.3 3.357133 +1538.9 15.421962 +1539.8 25.589033 +1540.6 53.691275 +1541.6 34.370984 +1542.4 6.191632 +1596.1 3.418535 +1598.3 5.661859 +1611.8 2.641725 +1741.1 8.622019 +1741.8 28.002285 +1742.7 73.782665 +1743.5 25.046409 +1744.1 100 +1744.7 11.183778 +1745.3 29.91575 + +# SampleName = Man7GlcNAc-II +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = ITDQHOHMUCYEEB-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 8.846343 +370.3 21.227295 +371 100 +371.8 12.896416 +372.4 5.891016 +487 4.292587 +532.6 38.507609 +533.5 23.750614 +534.2 5.601375 +694.4 8.865979 +695.2 13.215513 +696.2 5.635739 +855.9 4.933726 +857.2 9.307806 +858.1 5.193913 +1018.3 6.759941 +1019.1 15.704467 +1019.9 5.611193 +1180.9 5.110457 +1181.9 4.308787 +1343 6.003927 +1505.3 4.834561 +1506.2 4.933726 + +# SampleName = Man8GlcNAc-II +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = LQDFTCZNRPNLNW-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 8.342282 +370.4 8.926174 +371 100 +371.7 23.208054 +532.4 10.154362 +533.1 26.288591 +694.2 5.321477 +695.1 9.422819 +856.4 5.787919 +857.2 12.268456 + +# SampleName = Man5GlcNAc-I +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H +# InChIKey = YVZKSYNNHASHOV-IHJPYWPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.6696999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.6 28.822685 +325.4 13.4123 +370.1 19.75353 +370.8 100 +371.5 41.373534 +372.2 12.299593 +487.1 17.647763 + +# SampleName = Man7GlcNAc-I +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H +# InChIKey = HOUKYKCZGHGTGU-XMYHVMPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 13.507729 +370.4 21.637931 +371.1 100 +371.9 20.820452 +372.5 3.180737 +486.9 3.852556 +532.3 10.909631 +533 24.467895 +533.8 4.435196 +695.1 6.578478 +857.5 3.237218 + +# SampleName = Man8GlcNAc-II +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = LQDFTCZNRPNLNW-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.4 9.101562 +370.2 17.91088 +371 100 +371.8 7.721354 +532.2 20.196759 +533 48.49537 +533.7 6.074942 +694.3 5.849248 +695.1 11.313657 +856.2 11.675347 +857 35.040509 +857.8 13.621238 +1018.3 9.16956 +1019.5 15.697338 +1180.3 5.894097 +1181.6 7.601273 +1342.4 8.566262 +1343.8 10.802951 +1503.2 9.623843 +1504.5 6.484375 +1505.5 7.238137 +1665.2 10.551215 +1666.1 16.102431 +1667 23.914931 +1667.8 15.436921 +1668.6 5.77691 + +# SampleName = Man8GlcNAc-I +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = FJKCEKRHXRNRNK-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.1 8.904398 +370.4 45.21991 +371.1 100 +371.9 11.780353 +532.8 51.290492 +533.6 25.836186 +694.7 15.999473 +695.5 10.179089 +856.3 7.293916 +857.2 13.043192 +1017.8 8.140637 +1018.6 25.915196 +1019.7 28.417171 +1180 5.048723 +1180.9 11.668422 +1181.6 12.99842 +1342.6 8.558072 +1344 8.764814 +1504.7 12.765341 +1505.7 8.777983 +1665.5 5.83882 +1666.3 10.725573 +1667.2 21.003424 +1668.2 9.138794 + +# SampleName = GlcNAc2Man2XylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1 +# InChIKey = AVKOSBZBWSUEOK-AUJHOTQJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148406.0314559997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1744.00 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +335 5.408341 +337.2 7.615117 +365.1 13.514335 +366 56.993918 +370.1 7.289314 +370.9 48.392702 +371.6 14.035621 +372.3 6.967854 +498 16.303215 +516.8 19.952215 +517.7 13.24066 +526.8 29.982624 +527.9 42.823632 +528.6 7.302346 +573.1 35.264987 +573.8 83.188532 +574.4 9.669852 +658.8 11.750652 +660 20.52563 +672.9 5.02172 +674.2 6.724587 +678.2 5.047785 +689.7 17.962641 +706.1 6.455256 +707.2 8.666377 +718.9 15.338836 +720 23.792354 +720.7 11.403128 +730.9 7.823632 +735.5 32.32841 +736.2 7.28497 +821 9.782798 +822.1 8.305821 +862.7 5.356212 +863.5 11.259774 +866.8 7.697654 +867.7 7.997394 +892 9.096438 +892.9 5.508254 +893.9 5.030408 +896.6 5.438749 +897.2 7.493484 +898.1 10.299739 +967.2 5.082537 +1009.5 5.942659 +1023.7 32.932233 +1024.3 16.403128 +1025 32.493484 +1025.7 10.512598 +1028.4 7.280626 +1029.9 13.900956 +1031.7 5.217202 +1058.7 12.219809 +1059.4 6.650738 +1061.1 5.052129 +1095.7 7.189401 +1171 7.67159 +1171.8 8.292789 +1174.9 9.478714 +1175.6 16.294526 +1190.2 9.387489 +1191.4 7.645526 +1193 12.589053 +1205.9 10.881842 +1226 17.667246 +1226.7 33.019114 +1227.5 41.116421 +1228.4 13.696785 +1229.1 11.594266 +1233.1 8.040834 +1246.7 5.256299 +1263 14.61338 +1336.9 10.295395 +1338.2 17.593397 +1338.9 5.086881 +1347 7.224153 +1372.5 6.550825 +1374.1 14.409209 +1376.2 8.666377 +1378.7 7.015639 +1380.1 8.275413 +1393.1 12.037359 +1394.3 23.07993 +1395.1 22.658558 +1407.2 6.490009 +1408.7 17.376195 +1409.4 10.986099 +1538.8 18.1755 +1539.6 73.848827 +1540.5 100 +1541.4 76.629018 +1542.1 28.848827 +1597.9 12.046047 +1611.1 10.338836 +1612.1 19.187663 +1613.5 7.597741 +1741.6 7.762815 +1742.2 32.046047 +1743 69.939183 +1744.1 61.337967 +1744.9 26.151173 + +# SampleName = Man8GlcNAc-II +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = LQDFTCZNRPNLNW-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.5 8.50557 +371.2 12.132155 +482.1 4.521706 +856.7 17.449097 +1180.2 4.711871 +1181.3 4.387245 +1195.5 4.53131 +1342.3 5.764502 +1343.8 7.944679 +1497.4 4.133692 +1503.8 5.395697 +1505.2 7.652708 +1665.2 30.676143 +1666 57.645025 +1666.8 14.784864 +1667.5 100 +1668.3 29.696504 +1668.9 16.60776 + +# SampleName = Man8GlcNAc-III +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H +# InChIKey = KJAYXCCGPDNITQ-MDNXHJKSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.3 10.359827 +326 5.552266 +370.2 9.287178 +370.9 100 +371.6 16.998406 +372.4 8.043726 +488 6.208153 +532.4 18.317012 +533.4 31.792302 +695.2 5.196994 +695.9 6.233204 +857.3 5.907538 +1019.9 4.338419 +1267.4 9.444318 +1666.5 8.025507 + +# SampleName = GalNAcFucGlcNAcThrNAc-II +# InChI = InChI=1S/C28H47N3O18/c1-9-19(39)22(42)23(43)28(44-9)49-25-18(31-12(4)38)27(45-14(6-33)13(5-32)29-10(2)36)47-16(8-35)24(25)48-26-17(30-11(3)37)21(41)20(40)15(7-34)46-26/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23-,24+,25+,26-,27+,28-/m0/s1 +# InChIKey = MZEGXLYZBJHREF-LNVKAKPNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148707.26233599999 +# MSLevel = MS2 +# IonizedPrecursorMass = 863.00 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.2 5.641372 +203.8 100 +204.4 7.934107 +205.4 1.463948 +221.8 19.470699 +222.5 1.024845 +264.9 7.161761 +310.1 2.434513 +310.8 31.244937 +311.6 1.714286 +313.6 1.567108 +349.1 5.311909 +349.8 19.94869 +367.2 1.033486 +388.1 1.548474 +388.9 2.138806 +405.9 12.303538 +406.6 65.244396 +407.2 15.749392 +418.6 3.021874 +467.7 3.094788 +477.9 1.493654 +512.9 2.546314 +513.8 6.573049 +551.7 2.921955 +552.4 18.927896 +553.2 3.915744 +715.7 1.900351 +716.7 3.345936 +862.8 1.243586 + +# SampleName = Man8GlcNAc-II +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = LQDFTCZNRPNLNW-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.8 100 +371.7 30.70405 +372.5 6.662928 +532.8 30.82866 +533.5 10.299065 +534.4 5.011838 +695.6 5.424299 +856.4 7.57134 +857.4 11.707165 + +# SampleName = Man7GlcNAc-II +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = ITDQHOHMUCYEEB-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.2 6.68686 +370.5 51.556298 +371.2 100 +372.1 13.288072 +532 4.88615 +532.7 28.431168 +533.5 22.770002 +534.1 5.349906 +648.8 6.419469 +694.2 5.757259 +695 7.720911 +856.4 4.18216 +857.2 9.506998 +1018.1 6.54272 +1019 16.262795 +1020.1 12.515145 +1181.1 3.969083 +1342.2 3.895968 +1343.4 7.63944 +1505.5 4.092333 +1506.5 3.258826 + +# SampleName = Man8GlcNAc-III +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H +# InChIKey = KJAYXCCGPDNITQ-MDNXHJKSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.6 24.484925 +371.4 6.41541 +480.8 6.302345 +532.5 5.703518 +533.5 10.452261 +694.6 4.363484 +1019 11.616415 +1019.8 10.661642 +1090.7 5.121441 +1180.3 4.589615 +1181.4 8.517588 +1182.7 5.443886 +1300.2 4.585427 +1343.7 14.078727 +1504.1 7.654941 +1506 4.920436 +1614 5.464824 +1664.9 4.476549 +1665.5 56.072027 +1666.6 100 +1667.6 96.733668 +1668.3 23.890285 +1668.9 4.761307 + +# SampleName = ManGlcNAc2 +# InChI = InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+/m1/s1 +# InChIKey = OCPQLCXSCTTXMX-NOOLRNBNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148770.59086399994 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.00 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +366 5.04759 +370.7 1.251151 +574.3 1.21922 +735 2.408965 +735.5 59.226282 +736.4 100 +737 9.545594 + +# SampleName = Man5GlcNAc-II +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H +# InChIKey = OZVKYBCQBZVIMQ-UFMFXXDWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.1 13.596956 +370.3 28.888154 +371.1 100 +372 28.871608 +532.3 10.972866 +533.2 37.772998 +695.3 11.230973 + +# SampleName = Man8GlcNAc-I +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = FJKCEKRHXRNRNK-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 10.055556 +371.2 29.530303 +489.1 2.800505 +532.4 7.70202 +533.1 15.373737 +534.4 2.094949 +695 4.789899 +856.3 2.681818 +1018.4 8.525253 +1019.2 13.025253 +1020 4.039394 +1180.6 3.939394 +1181.8 6.494949 +1341.4 2.699495 +1342.5 2.688384 +1343.4 8.247475 +1503.9 6.030303 +1504.8 10.964646 +1505.8 6.883838 +1506.7 2.124242 +1665 14.585859 +1665.7 57.727273 +1666.6 73.080808 +1667.5 100 +1668.3 30.888889 +1669.1 12.939394 + +# SampleName = GalNAcFucGlcNAcGA-I +# InChI = InChI=1S/C24H40N2O16/c1-8-15(32)19(36)21(42-23-13(25-9(2)30)18(35)16(33)11(6-28)40-23)24(38-8)41-20-14(26-10(3)31)22(37-5-4-27)39-12(7-29)17(20)34/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23+,24-/m1/s1 +# InChIKey = HZGGLLIOCMSPGP-XYMGAXSGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148754.94079999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.00 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 6.508303 +203.9 100 +204.5 4.916974 +205.3 2.329336 +209.3 1.945111 +209.9 24.068266 +210.4 1.36762 +235.7 1.335332 +269.9 3.950185 +271.8 2.750923 +287.8 2.563192 +289.5 1.412823 +290.3 1.486624 +295.9 1.829336 +309.5 1.145756 +313.8 1.420664 +318 1.284133 +331.6 14.967712 +332.2 2.095941 +334.8 2.051661 +348.7 2.144834 +349.5 13.846863 +350.2 4.76476 +355.8 5.945572 +366 8.505535 +366.6 77.905904 +367.2 11.605166 +368.2 1.359317 +384.4 1.738469 +394 2.01845 +394.8 10.48893 +412.1 8.782288 +412.8 27.75369 +413.6 2.410517 +512.5 6.909594 +540.6 2.666513 +552.3 1.281365 +558 2.404982 +558.8 4.298893 + +# SampleName = FucGlcNAcGA +# InChI = InChI=1S/C16H27NO11/c1-6-10(21)12(23)13(24)16(26-6)28-14-9(17-7(2)20)15(25-4-3-18)27-8(5-19)11(14)22/h3,6,8-16,19,21-24H,4-5H2,1-2H3,(H,17,20)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1 +# InChIKey = ZMHFWGFDQOCSHY-GEHFNBAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148834.313316 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.00 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000000000110100001011001001100011100011110010110011011111111110111000000000000000000000000000 +203.9 10.194508 +209.7 2.830378 +349.1 2.238272 +349.7 20.065789 +355.6 1.588959 +366 1.281751 +366.6 14.459382 +367.3 1.380578 +394.1 1.853547 +394.8 6.706236 +412 5.421911 +412.6 100 +413.2 2.414188 +512 2.974828 +512.8 3.482551 +539.9 5.393307 +540.6 16.261442 +541.3 1.284754 +557.8 19.665332 +558.4 83.552632 +559.1 7.760297 + +# SampleName = GalNAcFucGlcNAcThrNAc-I +# InChI = InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1 +# InChIKey = YUNDIYNGCYJSTC-IFFAFSIISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148707.26233599987 +# MSLevel = MS2 +# IonizedPrecursorMass = 863.00 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 4.333427 +203.9 41.257367 +204.5 1.041538 +264.9 4.765647 +270.1 1.012068 +310.1 3.511086 +310.8 41.818692 +311.4 3.505473 +312.1 1.407522 +331.1 1.054448 +331.7 6.483301 +349 1.76256 +349.5 27.196183 +350.3 7.36458 +456 2.693517 +456.7 6.95762 +467.6 11.212461 +468.4 1.180747 +512.8 12.562447 +513.5 100 +514.2 25.082795 +515 2.579287 +551.6 1.621948 +552.2 28.178501 +553 18.829638 +553.7 2.452147 +612.8 4.58041 +613.7 7.395453 +658.8 26.115633 +659.6 67.583497 +660.3 17.392647 +661 2.958181 +670.1 1.017682 +671 1.708953 +815.8 2.234914 +816.9 4.53831 +861.6 10.291889 +862.6 20.721302 +863.4 6.794836 + +# SampleName = GalNAc2FucGlcNAcGA +# InChI = InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1 +# InChIKey = BYXUAMYDPJGJNM-GPVKSKMESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148675.56828399995 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 4.004439 +203.9 100 +204.5 1.987318 +205.2 1.090679 +210 5.345593 +221.3 1.820228 +221.9 14.435637 +287.8 1.041852 +317.7 5.49461 +318.4 1.076411 +331.6 3.90298 +349 2.157261 +349.6 32.878884 +350.3 6.467977 +358.8 1.023145 +366 4.984147 +366.7 19.39442 +367.4 3.763475 +376.1 3.471782 +376.8 12.457197 +377.7 1.005073 +389 1.422638 +394.4 5.941661 +395.1 2.120482 +406.1 18.157895 +406.7 99.461002 +407.3 1.049144 +408 2.808814 +412 5.615092 +412.6 50.380469 +413.3 5.703868 +414 1.547559 +512.6 1.159163 +540.8 1.168358 +551.4 1.542803 +552 19.353202 +552.8 36.746988 +553.6 3.811034 +558 5.38681 +558.8 7.761573 +560 1.107166 +568.6 2.538364 +569.3 9.213697 +570.2 4.717819 +571 1.002854 +596.5 1.460051 +597.2 7.780596 +598 3.509829 +614.9 18.551046 +615.7 23.852251 +616.4 5.370958 +715.5 2.597337 +743.4 3.563729 +754.8 4.793912 +755.7 7.980342 +756.6 1.012999 +760.8 3.310082 +761.8 8.455929 +762.6 1.562143 +964.7 2.077679 + +# SampleName = GalNAcFucGlcNAcThrNAc-II +# InChI = InChI=1S/C28H47N3O18/c1-9-19(39)22(42)23(43)28(44-9)49-25-18(31-12(4)38)27(45-14(6-33)13(5-32)29-10(2)36)47-16(8-35)24(25)48-26-17(30-11(3)37)21(41)20(40)15(7-34)46-26/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23-,24+,25+,26-,27+,28-/m0/s1 +# InChIKey = MZEGXLYZBJHREF-LNVKAKPNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148707.26233599999 +# MSLevel = MS2 +# IonizedPrecursorMass = 863.00 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.2 3.625445 +203.9 90.483461 +204.5 7.638677 +221.3 4.820356 +222 17.272265 +264.7 5.231552 +310.2 4.369466 +310.8 37.882952 +311.6 4.209669 +314 1.348601 +349 4.304835 +349.6 28.16285 +350.4 4.756743 +367.6 3.518575 +368.3 1.705852 +387.9 1.130789 +388.7 3.989822 +406.1 42.10687 +406.8 100 +407.8 3.684987 +418.4 1.249873 +419.3 2.072774 +455.9 1.110941 +456.7 3.429517 +467.1 1.089059 +467.8 3.599491 +477.2 2.454453 +478.1 2.002545 +512.8 2.652417 +513.4 18.351145 +514.2 8.86514 +551.8 19.287532 +552.4 86.615776 +553.1 27.063613 +553.9 3.207125 +613.3 1.003562 +659.1 5.470738 +660.1 2.309924 +670 2.151145 +670.9 2.579135 +698.2 2.948601 +698.9 1.436641 +715.8 18.020356 +716.7 36.86514 +717.3 6.300254 +718.2 2.751654 +816.1 1.616794 +844 1.410178 +845 1.433588 +861.6 16.452926 +862.5 37.139949 +863.5 8.274809 + +# SampleName = Man7GlcNAc-I +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H +# InChIKey = HOUKYKCZGHGTGU-XMYHVMPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.7 43.563218 +371.5 29.959432 +532.3 6.534145 +533.1 20.141988 +695 7.281947 +856.4 13.387424 +857.3 28.553076 +858.1 5.290061 +1018.4 4 +1019.2 12.170385 +1020 4.167681 +1180 7.978364 +1180.9 5.697769 +1181.9 9.256254 +1341.9 6.455713 +1342.6 11.595673 +1343.6 23.576741 +1344.6 8.194726 +1503.4 29.69574 +1504.5 100 +1505.1 8.032454 +1505.7 98.782961 +1506.6 42.887086 +1507.3 5.209601 + +# SampleName = GalNAcFucGlcNAcGA-II +# InChI = InChI=1S/C24H40N2O16/c1-8-15(32)18(35)19(36)24(38-8)42-21-14(26-10(3)31)22(37-5-4-27)40-12(7-29)20(21)41-23-13(25-9(2)30)17(34)16(33)11(6-28)39-23/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1 +# InChIKey = HVUVLPLEPNJPQG-MKZPGMNCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148754.94079999987 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.00 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 11.491383 +204 100 +204.9 1.658298 +205.8 1.563306 +209.4 1.636586 +210.1 2.391098 +221.4 1.77636 +222 20.029855 +271.6 1.135839 +287.9 5.037318 +300 2.213326 +309.5 1.275614 +317.5 12.292034 +318.3 4.281449 +331.9 2.188899 +349 6.337359 +349.7 61.256616 +350.4 4.487719 +355.5 5.216447 +358.1 1.464242 +358.9 2.183471 +366.3 11.917492 +367.2 12.848419 +368 2.482019 +376.1 8.812593 +376.8 19.894151 +388.9 1.131768 +394.2 3.372235 +394.8 11.564663 +395.9 1.006921 +405.8 6.41471 +406.4 65.992672 +407.1 30.574026 +407.9 2.342245 +411.9 2.290677 +412.6 51.30954 +413.3 11.993486 +463 1.471027 +494.8 1.841498 +512 2.254037 +512.8 2.184828 +523 1.120912 +524.5 1.00285 +534.1 1.496811 +548 1.758719 +548.8 3.630072 +551.8 15.470213 +552.5 31.07613 +553.3 5.402361 +554.1 1.788574 +557.9 4.978966 +558.8 8.442122 +569 4.080608 +569.9 2.648935 +570.9 1.392319 +597.5 4.904329 +614.6 2.608224 +615.2 7.429773 +616.2 3.963903 +716.1 2.404668 +743.2 3.901479 +744.1 5.118741 +751.8 1.138553 +760.5 3.073687 +761.2 15.74162 +762.1 4.236667 +762.9 1.021848 + +# SampleName = Gal2GlcNAc2Man3GlcNAcFucGlcNAc +# InChI = InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-55(39(90)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)40(91)54(26(12-79)112-60)119-66-51(102)56(120-68-58(47(98)37(88)23(9-76)111-68)122-62-32(72-19(5)83)42(93)53(25(11-78)114-62)118-65-50(101)45(96)35(86)21(7-74)109-65)38(89)27(115-66)13-105-67-57(46(97)36(87)22(8-75)110-67)121-61-31(71-18(4)82)41(92)52(24(10-77)113-61)117-64-49(100)44(95)34(85)20(6-73)108-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1 +# InChIKey = WWOGFSBVRNWZBV-KVMLNOKXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148342.6433520001 +# MSLevel = MS2 +# IonizedPrecursorMass = 1936.00 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.1 24.734341 +365.8 100 +366.6 3.900648 +370.9 3.235421 +372.3 3.576674 +511.9 4.647948 +517 5.257019 +526.9 4.764579 +527.8 19.580994 +532.4 4.600432 +573.4 10.181425 +574.1 4.267819 +673.6 4.358531 +688.4 3.883369 +689.6 12.846652 +690.5 5.434125 +693.8 3.485961 +707.7 3.568035 +719.4 3.209503 +720.1 4.25486 +734.6 9.036717 +735.5 5.157667 +881.2 3.572354 +882.9 5.110151 +891.5 4.090713 +892.2 6.444924 +892.9 8.812095 +896.6 3.969762 +897.9 5.49892 +998.5 4.414687 +1014.4 4.958963 +1038.4 7.913607 +1042.8 14.280778 +1043.9 15.37797 +1044.9 9.563715 +1052.6 4.894168 +1053.5 7.650108 +1054.4 13.524838 +1055.4 12.967603 +1058.8 3.758099 +1059.9 7.701944 +1204.6 15.321814 +1205.7 29.848812 +1206.4 9.066955 +1207.3 8.345572 +1367.8 5.2527 +1407.7 7.187905 +1408.6 15.222462 +1410.1 7.542117 +1417.9 3.421166 +1418.5 7.097192 +1419.3 14.87257 +1420.6 13.170626 +1421.3 5.593952 +1422.6 3.032397 +1424.1 8.5054 +1425 14.794816 +1426.1 3.24406 +1568.4 18.384449 +1569 4.941685 +1569.7 56.198704 +1570.5 44.449244 +1571.3 55.680346 +1572.3 15.974082 +1573 3.935205 +1591.2 4.289417 +1772.4 4.907127 +1788.7 4.358531 +1933.3 5.507559 +1933.9 14.315335 +1934.9 20.609071 +1935.8 7.192225 +1936.6 16.49676 +1937.4 3.274298 + +# SampleName = GalNAc2FucGlcNAcThrNAc +# InChI = InChI=1S/C36H60N4O23/c1-11-24(50)29(55)32(63-34-22(39-14(4)48)28(54)26(52)19(9-44)59-34)36(56-11)62-31-23(40-15(5)49)35(57-17(7-42)16(6-41)37-12(2)46)60-20(10-45)30(31)61-33-21(38-13(3)47)27(53)25(51)18(8-43)58-33/h7,11,16-36,41,43-45,50-55H,6,8-10H2,1-5H3,(H,37,46)(H,38,47)(H,39,48)(H,40,49)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-/m0/s1 +# InChIKey = SVVDSOGSSNNTFJ-HGRKVVHBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148627.88981999984 +# MSLevel = MS2 +# IonizedPrecursorMass = 1066.00 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 2.800718 +204 13.850987 +222 3.578995 +310.9 5.578995 +349.7 5.707361 +406.1 6.587074 +406.8 31.104129 +407.5 2.052065 +477.6 1.5 +513.6 3.510772 +514.2 1.22711 +551.8 5.01526 +552.5 18.303411 +553.2 3.331239 +659.1 2.684022 +659.9 1.956912 +669.7 1.263016 +670.5 5.552962 +698 1.096948 +699 1.157092 +715.9 9.67684 +716.8 22.558348 +717.5 3.500898 +754.9 10.13465 +755.8 17.558348 +756.6 1.922801 +816.3 1.675943 +817.2 1.035907 +861.2 1.276481 +861.8 25.251346 +862.8 43.177738 +863.6 4.190305 +864.3 1.51167 +1019.3 1.910233 +1020.1 1.529623 +1064.3 18.554758 +1064.9 65.368043 +1065.8 100 +1066.7 10.421903 +1067.4 3.40754 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I +# InChI = InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1 +# InChIKey = KNMJILKSMXODBE-KKAKRDGQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149316.09425600004 +# MSLevel = MS2 +# IonizedPrecursorMass = 1978.00 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +364.8 1.29372 +365.5 14.888589 +366.3 6.565834 +367 1.145847 +370.5 2.151924 +516.7 1.607022 +527.7 1.324781 +568.1 3.617151 +573.2 3.284943 +719.4 2.70763 +730.6 4.340311 +731.4 1.3842 +891.7 1.224173 +893.9 1.750844 +898.1 1.283592 +910.7 1.063471 +1094.7 3.463201 +1096 4.607698 +1097 1.537475 +1100.8 3.172856 +1241.4 1.265361 +1242.7 1.357866 +1245 4.373396 +1246.1 2.154625 +1246.9 3.340986 +1257.4 1.272113 +1262.3 1.617151 +1407 1.974342 +1407.7 8.656313 +1408.3 1.105334 +1408.9 10.871033 +1409.7 2.249831 +1448.5 2.182309 +1449.6 2.556381 +1458.9 5.663065 +1459.7 3.255908 +1460.4 7.859554 +1461.2 4.258609 +1461.9 1.345712 +1464.7 2.303849 +1465.7 1.008103 +1466.6 1.41391 +1569.6 2.084402 +1609.3 3.79946 +1610.1 25.037137 +1610.6 1.361918 +1611.2 40.411884 +1612.1 22.977718 +1613 12.829169 +1613.7 1.733288 +1771.3 1.208643 +1772.1 3.518569 +1773.1 6.1553 +1774.3 3.029034 +1831.2 1.409183 +1918.9 1.513842 +1973.5 9.682647 +1974.2 26.286293 +1975 70.020257 +1975.9 89.804186 +1976.5 12.316003 +1977.1 100 +1977.9 38.480756 +1978.8 3.828494 + +# SampleName = Man6GlcNAc-I +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)7-69-39-32(66)35(79-40-29(63)25(59)18(52)10(2-46)72-40)22(56)15(76-39)8-70-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42-,43+,44+/m1/s1/f/h45H +# InChIKey = QYQYSHKAXQIILT-KIVOQAIISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.9 59.990641 +371.5 10.285447 +372.2 30.744034 +532.5 14.412728 +533.8 8.694431 +694.8 18.558727 +856.3 10.43519 +857 18.951802 +858 9.766027 +858.9 8.628919 +1019.3 16.705662 +1020.7 9.527375 +1179.9 8.001872 +1180.9 24.791764 +1182.1 20.744034 +1341.5 37.664951 +1342.1 9.293402 +1342.8 100 +1343.6 47.168928 +1344.3 88.488535 +1345.2 25.283107 + +# SampleName = GalGlcNAc2Man3GlcNAcFucGlcNAc-II +# InChI = InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)109-62-53(44(90)35(81)22(9-70)102-62)111-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1 +# InChIKey = NLSKTRPDDPYIMQ-UNNYNMINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148395.4667720002 +# MSLevel = MS2 +# IonizedPrecursorMass = 1774.00 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.9 1.125668 +366.6 2.419786 +371.4 0.508021 +511.6 0.737968 +719.5 0.631907 +730.5 0.811943 +1042.7 1.240642 +1101.6 1.2041 +1205 0.917112 +1205.9 0.543672 +1207.2 0.899287 +1245.6 0.843137 +1246.8 1.108734 +1248.1 0.680036 +1255.9 0.708556 +1257.1 2.230838 +1258 3.302139 +1259 0.825312 +1262.2 0.530303 +1263.1 1.013369 +1390.5 0.516043 +1406.7 2.656863 +1407.4 0.994652 +1408 3.78164 +1408.9 10.231729 +1409.6 1.758467 +1410.4 3.190731 +1411.2 0.916221 +1569.3 1.716578 +1570.1 4.508913 +1571.1 4.2041 +1572.1 1.299465 +1627.5 1.134581 +1745.3 1.839572 +1755.7 0.52852 +1769.4 0.52852 +1770.9 10.276292 +1771.7 41.221034 +1772.5 73.28877 +1773.5 100 +1774 1.763815 +1774.6 71.292335 +1775.3 30.374332 +1776.2 6.614973 + +# SampleName = Man6GlcNAc-III +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = NHYZSWZDJSUGSF-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +326.3 8.832351 +370.4 21.339047 +371.2 71.772898 +372.3 13.138725 +532.5 8.318157 +533.1 27.675415 +694.3 13.797536 +695.1 13.427959 +695.8 27.370112 +696.6 13.765399 +857.1 6.13819 +987.8 7.166577 +1017.8 6.673808 +1018.5 26.513123 +1019.6 20.396358 +1020.5 10.894483 +1180.6 32.249598 +1181.7 37.118372 +1341.4 26.089984 +1342.1 7.600428 +1342.8 99.250134 +1343.7 100 +1344.5 24.76165 + +# SampleName = Man7GlcNAc-II +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = ITDQHOHMUCYEEB-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.7 48.769988 +371.5 12.579951 +533 27.410824 +533.7 7.49385 +695 11.248462 +857.2 8.499385 +858.1 10.654982 +1018.4 7.807503 +1019.1 18.957565 +1019.9 6.156212 +1181.6 9.790898 +1342.4 11.46064 +1343.8 8.02583 +1503.4 29.852399 +1504.5 100 +1505.6 68.573186 +1506.6 32.933579 + +# SampleName = GalGlcNAc2Man3GlcNAcFucGlcNAc-I +# InChI = InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(109-62-53(44(90)35(81)22(9-70)102-62)111-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1 +# InChIKey = ATBRMGSBZUFAPJ-UNNYNMINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148395.4667720002 +# MSLevel = MS2 +# IonizedPrecursorMass = 1774.00 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.5 24.488012 +366.3 10.33966 +366.9 1.041459 +370.6 2.116633 +491.3 1.082667 +516.3 7.698551 +517.8 1.660839 +526.9 1.067682 +527.6 2.661089 +529.3 1.518482 +573.6 1.567183 +574.3 1.173826 +576.1 1.336164 +688.2 1.026474 +688.7 1.595904 +689.6 2.275225 +708 1.597153 +719.9 1.112637 +720.6 1.125125 +729.5 1.351149 +736.3 1.55969 +737.3 1.208791 +881.1 1.441059 +891.6 7.0005 +892.8 10.257243 +893.5 4.020979 +894.7 1.538462 +896.9 1.808192 +897.7 4.195804 +911.4 1.818182 +1038 1.26998 +1039 1.252498 +1043.8 2.121628 +1044.9 1.712038 +1055 2.933317 +1059.8 2.101648 +1072 1.597153 +1072.8 1.231269 +1073.7 2.92957 +1099.7 1.836913 +1100.5 2.256494 +1203.7 1.527223 +1204.5 3.090659 +1205.3 3.036963 +1206 5.534466 +1245.1 2.067932 +1245.9 1.227522 +1246.8 2.634865 +1247.8 3.284216 +1255.8 6.700799 +1256.8 13.474026 +1257.8 17.894605 +1258.6 10.02997 +1259.1 2.202797 +1259.9 1.600899 +1261 1.605894 +1262.2 3.6501 +1263.1 4.376873 +1368 1.222527 +1404.4 2.293956 +1406.2 1.938062 +1406.8 19.180819 +1407.8 62.412587 +1408.5 9.490509 +1409.1 62.762238 +1410 24.65035 +1410.7 9.527972 +1422.8 1.292458 +1569.5 4.676573 +1570.6 6.778222 +1571.6 5.554446 +1572.6 2.853397 +1611.7 2.075425 +1612.8 2.783467 +1627.9 1.781968 +1629.1 1.222527 +1756 1.117632 +1770.7 5.297203 +1771.3 22.24026 +1772.3 46.428571 +1773.1 92.844655 +1774.1 100 +1775 54.932567 +1775.8 15.934066 +1776.5 7.678571 + +# SampleName = Gal2GlcNAc2Man3GlcNAc2 +# InChI = InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1 +# InChIKey = GRHWEVYJIHXESA-HBHDJDHDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149400.55215200005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1791.00 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.3 4.460784 +366 9.488562 +370.3 1.281046 +526.9 3.648693 +527.8 1.74183 +575.1 1.406863 +690.5 1.142157 +735.3 2.99183 +735.9 1.19281 +736.8 1.431373 +892.7 2.143791 +896.7 4.106209 +897.7 1.934641 +898.3 7.073529 +1035.5 1.401961 +1053.5 1.356209 +1054.4 2.995098 +1055.6 2.133987 +1058.4 1.906863 +1059.1 5.047386 +1059.7 1.132353 +1060.3 7.746732 +1061 1.676471 +1099.1 1.485294 +1102.7 1.892157 +1221.5 1.088235 +1261.9 3.28268 +1263 4.248366 +1264 1.687908 +1417.8 2.777778 +1418.6 1.179739 +1419.3 6.181373 +1420.2 7.158497 +1420.7 1.104575 +1422.7 17.761438 +1423.3 4.331699 +1423.9 23.578431 +1424.8 45.065359 +1425.8 18.349673 +1426.6 1.401961 +1428.4 1.826797 +1626.9 1.058824 +1704.6 2.990196 +1786.3 1.995098 +1787 10.235294 +1787.8 54.542484 +1788.8 81.29085 +1789.3 1.71732 +1789.9 100 +1790.7 49.264706 +1791.5 5.653595 + +# SampleName = GalGlcNAc2Man3GlcNAc2-II +# InChI = InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)92-56)101-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1 +# InChIKey = RFWGNJVPRPZQPR-YYFHGVSXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149453.37557200014 +# MSLevel = MS2 +# IonizedPrecursorMass = 1629.00 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365 83.180253 +365.9 100 +366.5 5.068886 +370.5 8.059701 +371.4 9.827784 +526.8 8.777268 +527.6 30.723307 +528.3 5.361653 +529.3 4.092997 +573.4 8.495982 +574.1 18.340987 +688.9 7.916188 +689.6 13.966705 +690.5 6.486797 +691.2 4.385763 +730 5.074627 +730.7 15.080367 +731.4 4.977038 +734.9 5.602755 +735.7 14.517796 +736.5 12.640643 +891.5 5.281286 +892.2 18.145809 +893.2 31.326062 +897.2 31.142365 +898 12.003444 +898.9 11.84271 +1023.1 4.67853 +1037.5 4.006889 +1053.6 11.727899 +1054.7 11.067738 +1055.6 14.793341 +1058 4.695752 +1058.8 15.579793 +1059.8 46.182549 +1060.7 23.518944 +1061.7 8.432836 +1100.4 11.469575 +1101.5 13.002296 +1256.2 14.862227 +1257.2 31.406429 +1258.2 14.546498 +1259.1 8.748565 +1260.8 7.342135 +1261.5 47.032147 +1262.5 57.3938 +1263.4 36.785304 +1264.2 11.934558 +1378.6 4.638347 +1422.1 5 +1423.1 39.540758 +1424 25.619977 +1424.6 8.398393 +1425.2 21.377727 +1425.9 25.556831 +1427 13.461538 +1428.7 4.925373 +1466 5.401837 +1531.8 4.179104 +1625.6 7.600459 +1626.7 16.056257 +1627.6 33.58209 +1628.6 37.663605 +1629.2 6.452354 + +# SampleName = GlcNAc2Man3GlcNAc2 +# InChI = InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-/m1/s1 +# InChIKey = WYUKJASPBYYQRJ-VSJOFRJTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149506.1989919998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1467.00 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +324.5 9.320722 +325.2 4.319289 +365.1 30.553167 +365.8 87.331614 +366.5 12.453425 +367.4 5.869877 +370.1 14.901118 +370.8 68.988249 +371.7 13.341932 +526.9 19.65033 +527.6 82.573803 +528.3 17.403267 +529.3 11.501863 +532.8 5.179134 +545.9 6.093437 +572.8 7.302952 +573.4 71.8544 +574.2 37.374606 +575.1 20.406993 +689 17.841788 +689.9 41.043279 +690.7 12.55374 +707.3 5.892806 +708.4 3.439381 +729.6 13.473775 +730.2 4.815133 +730.9 30.954428 +731.4 5.846948 +732.3 3.585555 +734.3 3.814847 +735.1 16.967612 +735.9 37.546575 +736.8 9.24047 +852 7.237031 +874.6 3.390656 +891.4 23.450846 +892.4 75.637719 +893.2 49.555747 +894.1 16.640871 +896 7.004872 +897 19.939811 +897.7 76.726856 +898.5 31.900258 +899.3 9.154486 +1058.1 4.94411 +1058.8 28.452279 +1059.3 3.018057 +1059.9 50.530238 +1060.8 19.750645 +1061.4 3.53683 +1094.1 12.109487 +1095 39.122958 +1095.6 8.225853 +1096.2 52.995128 +1097 13.16423 +1099.3 3.940957 +1099.9 4.187446 +1100.6 29.951275 +1101.6 28.564058 +1216.5 3.981083 +1260.7 35.3683 +1261.7 82.487819 +1262.7 99.684723 +1263.2 15.523073 +1263.8 100 +1264.6 5.098882 +1265.4 4.284895 +1463.9 4.998567 +1465.2 30.237891 +1465.9 18.323302 +1466.8 8.048151 + +# SampleName = GalGlcNAc2Man3GlcNAc2-II +# InChI = InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)92-56)101-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1 +# InChIKey = RFWGNJVPRPZQPR-YYFHGVSXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149453.37557200014 +# MSLevel = MS2 +# IonizedPrecursorMass = 1629.00 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365 3.81382 +366.2 3.571743 +526.4 2.075264 +573.5 9.137324 +574.3 2.200704 +735.3 9.471831 +896.8 6.192782 +897.6 8.102993 +898.3 3.113996 +1053.4 3.261444 +1054.5 2.431778 +1058.5 3.855634 +1059.6 13.287852 +1060.8 17.020246 +1099.6 3.279049 +1100.9 4.084507 +1101.8 4.005282 +1257.3 5.233275 +1258.8 7.396567 +1261.5 14.960387 +1262.3 21.441461 +1263.1 12.385563 +1264.1 12.649648 +1422.7 3.272447 +1423.6 11.690141 +1424.6 22.865317 +1425.5 11.241197 +1465.1 2.337148 +1625.3 14.65669 +1626.1 34.683099 +1626.9 100 +1627.5 22.051056 +1628.1 92.429577 +1628.6 14.121919 +1629.3 29.335387 +1630 2.040053 + +# SampleName = GlcNAcMan3GlcNAc2-I +# InChI = InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)33(16(7-49)67-37(19)65)73-39-21(45-12(3)53)28(60)34(17(8-50)71-39)74-41-32(64)35(75-40-31(63)29(61)23(55)14(5-47)69-40)25(57)18(72-41)9-66-42-36(30(62)24(56)15(6-48)70-42)76-38-20(44-11(2)52)26(58)22(54)13(4-46)68-38/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42+/m1/s1 +# InChIKey = VUYBSSUZZPSMQS-QDEQFOCJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149585.57150799994 +# MSLevel = MS2 +# IonizedPrecursorMass = 1264.00 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +325.4 6.138175 +366.2 5.863596 +367.2 4.171833 +370.2 20.708592 +370.9 11.08946 +526.9 12.674934 +527.9 31.204606 +528.7 4.348981 +573.6 7.077059 +574.4 10 +575 3.153233 +611.6 4.632418 +628.1 3.666962 +671.4 3.976971 +688.8 29.627989 +689.7 24.038973 +690.3 7.821081 +691.1 4.295837 +708.2 5.075288 +734.5 6.474756 +735.4 7.998229 +736.3 8.963685 +751.9 5.447298 +891.2 11.73605 +892.1 48.246236 +893.1 27.201063 +894.3 13.100089 +896.5 22.205492 +897.2 7.404783 +897.9 37.812223 +898.8 21.319752 +1011.6 4.472985 +1012.3 4.233835 +1013.4 3.693534 +1021 5.110717 +1057.8 6.908769 +1058.6 36.510186 +1059.3 80.088574 +1060.2 43.091231 +1060.9 65.535872 +1061.5 4.836138 +1070.3 3.888397 +1097.6 4.836138 +1100.7 5.279008 +1101.4 3.286094 +1115.2 5.589017 +1118.4 5.695306 +1153 3.215235 +1158.2 5.943313 +1172.7 5.872453 +1192.5 3.339238 +1201.1 3.622675 +1225.5 6.085031 +1244.5 4.180691 +1252.5 4.260407 +1260.6 6.607617 +1261.2 30.460585 +1262.1 100 +1262.8 21.789194 +1263.5 85.668733 +1264.2 20.637733 + +# SampleName = GlcNAcThrNAc +# InChI = InChI=1S/C14H24N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h4,8-14,17,19,22-23H,3,5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9-,10+,11+,12+,13+,14+/m0/s1 +# InChIKey = CUSVKSYUKVCGOL-UYHBOPCKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148844.54365199996 +# MSLevel = MS2 +# IonizedPrecursorMass = 514.00 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001010001001100011100011110110010011011111111110111000000000000000000000000000 +203.2 2.009398 +203.9 57.048872 +233.9 3.599624 +246.8 2.520677 +264.2 3.737469 +264.8 100 +292.3 1.468985 +292.9 10.836466 +293.6 1.843358 +310.6 11.06203 +311.3 1.892231 +466.8 1.538221 +467.4 13.656015 +468.1 2.880639 + +# SampleName = Gal2GlcNAc2Man3GlcNAc2 +# InChI = InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1 +# InChIKey = GRHWEVYJIHXESA-HBHDJDHDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149400.55215200005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1791.00 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +364.9 3.261868 +365.6 100 +366.2 21.887443 +367.2 4.391271 +370.2 5.348392 +371 13.281011 +371.8 3.744257 +528.1 28.288668 +573.7 16.856815 +574.7 3.545176 +689.1 15.493874 +689.8 4.862175 +730.1 3.032159 +735.5 7.561256 +736.5 6.48928 +892.6 6.956355 +896.4 3.154671 +897 15.421133 +897.8 19.624809 +898.4 4.908116 +899.4 3.468606 +1052.7 4.303216 +1053.5 11.133231 +1054.6 9.942573 +1055.7 5.122511 +1057.8 4.207504 +1058.5 3.594946 +1059.1 18.097243 +1059.8 32.924962 +1060.7 12.886677 +1101.5 4.502297 +1261.6 8.464778 +1262.2 4.552067 +1262.9 6.052833 +1263.9 3.591118 +1417.8 3.63706 +1418.6 19.383614 +1419.6 16.627106 +1420.4 7.526799 +1421.8 3.047473 +1422.6 18.847626 +1423.6 55.321593 +1424.2 12.454058 +1424.8 58.346095 +1425.7 32.350689 +1426.5 7.438744 +1786.6 6.431853 +1787.6 21.071975 +1788.5 31.385911 +1789.3 15.888208 +1790 26.470138 +1791 11.699847 + +# SampleName = GalGlcNAc2Man3GlcNAc2-I +# InChI = InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1 +# InChIKey = FXXQXVWKAPAHOQ-YYFHGVSXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149453.37557200014 +# MSLevel = MS2 +# IonizedPrecursorMass = 1629.00 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.4 28.973069 +366.2 14.78248 +367 4.896419 +370.2 4.07517 +371.2 2.838118 +527.3 7.474105 +529.8 2.189997 +573.2 8.132584 +574.1 4.424386 +575 3.543948 +689.4 4.052974 +690.4 3.563184 +730.3 3.977508 +731.2 3.545428 +735 3.788103 +736.3 3.42557 +891.4 4.899379 +892.5 7.667949 +893.2 2.44599 +897 9.434744 +897.9 10.520864 +899.2 2.047943 +1053.6 3.15034 +1055.5 2.188517 +1058.9 11.641018 +1059.8 8.310151 +1060.6 3.625333 +1099 2.426753 +1099.8 5.730985 +1100.7 6.555194 +1101.8 5.11098 +1255.9 2.617638 +1256.5 10.091743 +1257.4 18.851731 +1258.4 13.15478 +1259.2 6.152708 +1260.2 2.974253 +1260.9 14.412548 +1261.7 42.912104 +1262.6 100 +1263.5 34.72921 +1264.4 16.972477 +1422.5 2.376443 +1423.5 3.647529 +1424.5 18.925718 +1426 2.949097 +1472.2 2.261024 +1625.2 14.721811 +1626.1 50.014797 +1626.9 70.094703 +1627.6 18.304232 +1628.3 61.911808 +1629.1 24.844629 +1629.8 2.700503 + +# SampleName = Man3GlcNAc2 +# InChI = InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+/m1/s1 +# InChIKey = ZTOKCBJDEGPICW-GWPISINRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149464.9440239999 +# MSLevel = MS2 +# IonizedPrecursorMass = 1060.80 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.1 1.041863 +324.8 5.952241 +365 5.993514 +365.7 23.587854 +366.5 3.278302 +370.1 16.81309 +370.7 92.1875 +371.5 18.024764 +372.3 1.69487 +486.1 1.182783 +487 1.671285 +509.4 1.035083 +526.9 11.695165 +527.7 36.939858 +528.6 8.785377 +532.3 1.354658 +572.5 1.607017 +573.1 29.540094 +574 24.389741 +574.9 5.53066 +688.7 50.058962 +689.6 100 +690.3 27.39092 +691 9.239387 +734.7 6.730542 +735.7 12.048939 +736.7 5.763561 +851.2 1.847583 +852 1.633255 +896.6 15.548349 +897.1 3.319575 +897.7 34.198113 +898.7 11.541863 +899.4 2.740271 +1013.4 1.413325 +1058.2 15.595519 +1059.1 36.084906 +1059.9 64.976415 +1060.8 21.049528 +1061.4 2.223467 + +# SampleName = Man7GlcNAc-II +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = ITDQHOHMUCYEEB-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 5.846918 +353.8 3.704789 +370.1 4.114875 +370.7 100 +371.5 27.712685 +372.4 9.210392 +486.9 8.970963 +532.6 12.040245 +533.3 34.118696 +534.3 5.877483 +694.5 6.297759 +695.7 3.316353 +856.2 3.774834 + +# SampleName = Man5GlcNAc-III +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H +# InChIKey = XNBLTQLHTRUTIP-CNAMEZOPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 10.173425 +370.4 39.423547 +371.2 100 +372.2 45.261358 +532.9 28.407426 + +# SampleName = Man5GlcNAc-II +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1/f/h39H +# InChIKey = OZVKYBCQBZVIMQ-UFMFXXDWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.6 100 +371.4 47.296137 +532.5 35.978541 +533.5 21.699571 +694.1 33.515021 +694.9 64.120172 +695.7 25.678112 +856.5 25.811159 +857.4 31.51073 +1018.2 34.811159 +1018.9 12.158798 +1019.6 46.480687 +1180.2 44.806867 +1181.4 21.085837 +1182.2 24.227468 + +# SampleName = Man3GlcNAc2 +# InChI = InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+/m1/s1 +# InChIKey = ZTOKCBJDEGPICW-GWPISINRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149464.9440239999 +# MSLevel = MS2 +# IonizedPrecursorMass = 1060.80 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.8 1.109809 +365.1 2.012935 +365.9 4.434115 +366.7 1.249528 +370 1.721908 +370.6 21.436271 +371.3 6.169496 +527 3.656696 +527.8 5.627863 +573.2 5.633252 +574.1 3.985449 +574.9 1.019806 +688.8 14.901644 +689.7 34.45163 +690.6 6.779844 +734.7 1.492859 +735.6 3.143358 +896.1 1.851253 +896.8 10.041768 +897.7 12.826731 +898.6 6.438965 +899.3 1.144974 +1057.8 2.477769 +1058.4 34.330369 +1059.2 100 +1060.1 71.894368 +1061 26.367556 + +# SampleName = Man8GlcNAc-I +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = FJKCEKRHXRNRNK-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 6.91254 +370.2 19.131718 +370.9 100 +371.6 12.377239 +372.3 4.946259 +487 4.048472 +532.2 6.684932 +533 29.841939 +533.8 6.996839 +534.5 2.636459 +694.3 4.02529 +695.2 7.245522 +857.7 3.203372 +1019.1 2.143309 + +# SampleName = ManGlcNAc2 +# InChI = InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+/m1/s1 +# InChIKey = OCPQLCXSCTTXMX-NOOLRNBNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148770.59086399994 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.00 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +325.1 4.096942 +365.4 9.284478 +365.9 100 +366.6 9.296018 +370.4 8.949798 +371 54.045009 +371.7 4.231391 +527.4 5.373918 +528.3 6.255049 +573.3 6.180035 +573.9 21.298327 +574.7 7.611079 +689.5 3.496826 +690.5 2.701673 +735.1 2.231968 +735.7 16.61858 +736.5 11.257934 +737.1 2.199654 + +# SampleName = Man8GlcNAc-III +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H +# InChIKey = KJAYXCCGPDNITQ-MDNXHJKSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.7 20.862813 +371.4 6.423641 +533.2 6.06126 +857.3 3.410267 +1018.5 5.056083 +1019.5 6.777394 +1181.7 5.189819 +1343.7 5.80673 +1504.1 8.451251 +1505.3 7.368421 +1665 18.955997 +1665.9 69.456428 +1666.5 9.327006 +1667.2 100 +1668 39.037964 +1668.9 11.143227 + +# SampleName = FucGlcNAcThrNAc +# InChI = InChI=1S/C20H34N2O13/c1-7-14(28)16(30)17(31)20(32-7)35-18-13(22-9(3)27)19(34-12(6-25)15(18)29)33-11(5-24)10(4-23)21-8(2)26/h5,7,10-20,23,25,28-31H,4,6H2,1-3H3,(H,21,26)(H,22,27)/t7-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1 +# InChIKey = HJGQTBSNOJLBTK-HQXYHDJISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148786.63485200008 +# MSLevel = MS2 +# IonizedPrecursorMass = 660.00 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.4 3.88864 +203.9 100 +204.6 1.181309 +264.2 3.792389 +264.8 30.341354 +265.5 1.908786 +292.6 1.198657 +310.2 6.815893 +310.9 44.801343 +311.5 2.175154 +312.2 1.424175 +349 1.991606 +349.7 5.76385 +350.4 1.038612 +392.5 1.030778 +410.6 1.112479 +456.1 1.185227 +456.8 1.964186 +467 2.203134 +467.7 12.316732 +468.5 1.538332 +513 1.191382 +513.8 4.960828 + +# SampleName = FucGlcNAcThrNAc +# InChI = InChI=1S/C20H34N2O13/c1-7-14(28)16(30)17(31)20(32-7)35-18-13(22-9(3)27)19(34-12(6-25)15(18)29)33-11(5-24)10(4-23)21-8(2)26/h5,7,10-20,23,25,28-31H,4,6H2,1-3H3,(H,21,26)(H,22,27)/t7-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1 +# InChIKey = HJGQTBSNOJLBTK-HQXYHDJISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148786.63485200008 +# MSLevel = MS2 +# IonizedPrecursorMass = 660.00 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 7.588986 +203.9 100 +204.5 2.826729 +264.8 16.675621 +265.4 2.010745 +292.7 1.408328 +310.2 6.48086 +310.9 82.471457 +311.5 2.725319 +312.3 1.032908 +349.1 5.956347 +349.7 30.053727 +350.4 2.901948 +410.6 1.1182 +456.2 4.251847 +457 4.807253 +461 1.069846 +467.5 11.75957 +468.2 2.157152 +512.9 12.350571 +513.6 31.887173 +514.3 4.702485 +612.8 2.144392 +613.8 3.486904 +658.9 4.179987 +659.8 8.488919 +660.7 1.245803 + +# SampleName = GalNAcGlcNAcThrNAc +# InChI = InChI=1S/C22H37N3O14/c1-8(30)23-11(4-26)12(5-27)36-21-16(25-10(3)32)19(35)20(14(7-29)38-21)39-22-15(24-9(2)31)18(34)17(33)13(6-28)37-22/h5,11-22,26,28-29,33-35H,4,6-7H2,1-3H3,(H,23,30)(H,24,31)(H,25,32)/t11-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-/m0/s1 +# InChIKey = TVGWIJGBIULYAO-RZDKZDEYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148765.17113599993 +# MSLevel = MS2 +# IonizedPrecursorMass = 717.00 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.9 69.7733 +221.8 23.530647 +264.9 7.447523 +310.8 32.153652 +388.8 1.854324 +406 3.214106 +406.6 100 +407.2 3.450462 +418.8 1.707809 +467.1 1.707809 +467.7 6.032746 +477.4 1.059614 +513.4 8.115029 +514.2 2.268682 +670.6 1.267422 +715.8 3.384971 +716.7 5.93199 + +# SampleName = GalNAcGlcNAcThrNAc +# InChI = InChI=1S/C22H37N3O14/c1-8(30)23-11(4-26)12(5-27)36-21-16(25-10(3)32)19(35)20(14(7-29)38-21)39-22-15(24-9(2)31)18(34)17(33)13(6-28)37-22/h5,11-22,26,28-29,33-35H,4,6-7H2,1-3H3,(H,23,30)(H,24,31)(H,25,32)/t11-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-/m0/s1 +# InChIKey = TVGWIJGBIULYAO-RZDKZDEYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148765.17113599993 +# MSLevel = MS2 +# IonizedPrecursorMass = 717.00 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.9 100 +221.9 20.913225 +264.9 16.377416 +292.9 1.458507 +310.8 19.867374 +388.9 1.255779 +406 2.00341 +406.6 33.364911 +407.2 1.559682 +418.7 1.577491 +467.4 3.622205 +513.2 1.073513 + +# SampleName = FucGlcNAcGA +# InChI = InChI=1S/C16H27NO11/c1-6-10(21)12(23)13(24)16(26-6)28-14-9(17-7(2)20)15(25-4-3-18)27-8(5-19)11(14)22/h3,6,8-16,19,21-24H,4-5H2,1-2H3,(H,17,20)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1 +# InChIKey = ZMHFWGFDQOCSHY-GEHFNBAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148834.313316 +# MSLevel = MS2 +# IonizedPrecursorMass = 559.00 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000000000110100001011001001100011100011110010110011011111111110111000000000000000000000000000 +203.2 2.234512 +203.9 72.537384 +204.4 2.344885 +209.3 2.568241 +209.9 28.815571 +318 1.178495 +319.5 1.038452 +334.4 2.125564 +349 5.107999 +349.7 23.491574 +350.3 1.745549 +355.6 8.008545 +366 6.598623 +366.6 100 +367.2 4.808925 +384.5 2.039402 +394 3.08094 +394.7 22.053169 +395.3 1.83812 +412 8.784714 +412.6 96.914313 +413.3 3.154522 +511.8 1.64657 +512.6 9.295039 +513.2 1.594113 +522.4 1.286257 +539.8 3.479706 +540.6 11.241396 +558.3 8.198433 +559 3.422739 + +# SampleName = GalNAcFucGlcNAcThrNAc-I +# InChI = InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1 +# InChIKey = YUNDIYNGCYJSTC-IFFAFSIISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148707.26233599987 +# MSLevel = MS2 +# IonizedPrecursorMass = 863.00 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.2 6.479104 +203.9 100 +204.4 2.069653 +264.1 1.0295 +264.9 17.667304 +266.1 1.132204 +269.8 1.952199 +310.2 6.353455 +310.8 79.704999 +311.5 2.761541 +312.1 3.403442 +314 1.437585 +331.5 10.625512 +332.3 3.337886 +349.1 2.682874 +349.7 29.390877 +350.5 4.788309 +456 1.929527 +456.7 11.819175 +457.4 2.670309 +466.8 1.954384 +467.4 20.565419 +468.2 8.568697 +512.8 1.704179 +513.5 54.848402 +514.2 20.202131 +515.1 3.051079 +552.2 9.093144 +553 6.020213 +553.8 1.741874 +612.8 1.644359 +613.4 4.414095 +614.2 1.297733 +641.8 1.066375 +658.9 12.242557 +659.8 13.714832 +660.5 3.092051 +670.6 1.45015 +863.5 1.158427 + +# SampleName = GalNAcGlcNAcGA +# InChI = InChI=1S/C18H30N2O12/c1-7(24)19-11-14(27)13(26)9(5-22)30-18(11)32-16-10(6-23)31-17(29-4-3-21)12(15(16)28)20-8(2)25/h3,9-18,22-23,26-28H,4-6H2,1-2H3,(H,19,24)(H,20,25)/t9-,10-,11-,12-,13+,14-,15-,16-,17-,18+/m0/s1 +# InChIKey = HYNRGMFOPBCTJM-HPSMHGLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148812.84960000005 +# MSLevel = MS2 +# IonizedPrecursorMass = 616.00 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011111111110111000000000000000000000000000 +203.9 60.596722 +209.9 4.284914 +221.8 11.823785 +287.8 1.042723 +317.7 5.429332 +366.5 20.675165 +367.1 3.947332 +376.5 10.811038 +377.1 2.038101 +388.8 1.395714 +394.6 9.613391 +395.2 1.320493 +405.9 2.302844 +406.5 100 +407.1 5.694075 +412 4.626698 +412.6 50.063034 +413.2 2.505953 +568.9 3.01863 +569.6 9.490125 +596.9 3.160106 +597.7 6.016249 +598.3 1.136854 +614.9 5.40832 +615.6 12.564785 +616.3 2.108138 + +# SampleName = GalNAc2FucGlcNAcThrNAc +# InChI = InChI=1S/C36H60N4O23/c1-11-24(50)29(55)32(63-34-22(39-14(4)48)28(54)26(52)19(9-44)59-34)36(56-11)62-31-23(40-15(5)49)35(57-17(7-42)16(6-41)37-12(2)46)60-20(10-45)30(31)61-33-21(38-13(3)47)27(53)25(51)18(8-43)58-33/h7,11,16-36,41,43-45,50-55H,6,8-10H2,1-5H3,(H,37,46)(H,38,47)(H,39,48)(H,40,49)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-/m0/s1 +# InChIKey = SVVDSOGSSNNTFJ-HGRKVVHBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148627.88981999984 +# MSLevel = MS2 +# IonizedPrecursorMass = 1066.00 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000001111100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 5.16938 +203.9 64.456408 +204.5 1.503414 +221.3 1.701681 +221.9 14.824055 +222.4 1.010373 +264.9 3.222164 +310.2 2.296481 +310.8 22.649685 +311.5 2.112658 +313.7 1.149685 +331.6 1.154543 +349.1 2.091649 +349.6 23.148634 +350.3 3.004202 +367.5 2.657563 +368.2 1.365546 +388.7 2.015494 +406 13.813025 +406.7 100 +407.3 7.716649 +408.1 1.402311 +418.7 1.594013 +456.9 2.954307 +466.9 1.368172 +467.6 6.953782 +477.5 3.093487 +513 4.071691 +513.7 15.152311 +514.5 2.10084 +551.8 7.068015 +552.5 54.490546 +553.2 17.279412 +554.1 1.835609 +570.5 1.157432 +612.8 1.107274 +613.7 2.270221 +658.7 2.377889 +659.4 5.010504 +660.2 3.700105 +669.9 6.474527 +670.8 9.520746 +698.5 2.398897 +715.8 16.294643 +716.7 41.032038 +717.5 7.849265 +718.2 1.972164 +754.8 8.630515 +755.6 25.315126 +756.3 3.287815 +757.1 1.028755 +815.9 1.280593 +816.8 2.215074 +844.3 1.18146 +861.4 3.971901 +862 23.910189 +862.8 29.293592 +863.4 3.362658 +864.2 2.289916 +1019.8 1.249737 +1064.3 5.214023 +1065 15.861345 +1065.9 21.86187 +1066.7 3.529412 +1067.4 1.779149 + +# SampleName = GalNAcFucGlcNAcGA-II +# InChI = InChI=1S/C24H40N2O16/c1-8-15(32)18(35)19(36)24(38-8)42-21-14(26-10(3)31)22(37-5-4-27)40-12(7-29)20(21)41-23-13(25-9(2)30)17(34)16(33)11(6-28)39-23/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1 +# InChIKey = HVUVLPLEPNJPQG-MKZPGMNCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148754.94079999987 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.00 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.2 2.010289 +203.9 50.455085 +204.8 3.850416 +209.6 2.799763 +221.7 11.664028 +222.3 1.855956 +253.2 1.816383 +299.5 2.136921 +313.2 2.194302 +317.2 1.578947 +317.9 8.383459 +349.4 58.963197 +350.2 20.834982 +351 1.371191 +355.5 1.600712 +366.5 8.088643 +367.5 7.00831 +376 5.91017 +376.7 25.583696 +377.4 4.994064 +378.2 1.547289 +389.2 2.045904 +394 2.621686 +394.7 4.762564 +406 18.94539 +406.7 66.145627 +407.3 21.547289 +408 1.074397 +411.6 1.438465 +412.3 35.259201 +413 38.622873 +413.8 3.221211 +426.4 1.755046 +512 1.946973 +522.3 6.802533 +540.9 1.709537 +548.5 1.161456 +551.6 6.007123 +552.2 84.804116 +553 44.499406 +553.8 6.925208 +557.7 6.307875 +558.4 17.928374 +559.1 10.01385 +569 2.057776 +569.7 5.694499 +596.8 11.106055 +597.6 24.396518 +598.3 2.89078 +614.6 13.001583 +615.3 66.106055 +616.1 32.449545 +617.2 1.547289 +700.3 1.074397 +714.7 4.10368 +715.5 4.794222 +734.7 2.184408 +742.8 21.567076 +743.7 17.783934 +744.5 5.682628 +760.4 17.281361 +761 85.001979 +761.9 100 +762.7 7.825485 + +# SampleName = GalNAcFucGlcNAcGA-I +# InChI = InChI=1S/C24H40N2O16/c1-8-15(32)19(36)21(42-23-13(25-9(2)30)18(35)16(33)11(6-28)40-23)24(38-8)41-20-14(26-10(3)31)22(37-5-4-27)39-12(7-29)17(20)34/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23+,24-/m1/s1 +# InChIKey = HZGGLLIOCMSPGP-XYMGAXSGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148754.94079999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 762.00 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.3 6.572104 +203.9 88.475177 +204.5 2.507092 +209.3 2.069149 +210 17.890071 +269.7 1.888298 +287.9 1.096927 +289.8 1.070922 +314 1.456265 +318.1 2.115248 +331.1 3.441489 +331.8 23.877069 +332.4 2.619976 +334.9 1.63357 +349.2 8.037825 +349.8 34.042553 +350.4 2.64539 +351.4 1.095745 +355.6 6.873522 +356.3 2.017139 +366 8.049645 +366.7 92.612293 +367.4 11.578014 +368 1.948582 +384.3 1.265957 +394.4 12.86052 +395.1 5.986998 +406.3 1.207447 +412 9.663121 +412.6 100 +413.2 17.411348 +414.1 2.553191 +512.1 5.842199 +513 4.042553 +540.1 3.640071 +540.8 6.353428 +551.8 2.31974 +552.5 9.586288 +553.2 2.851655 +557.8 11.459811 +558.6 43.593381 +559.3 5.916076 +569.8 2.01182 +714.9 1.311466 +716.1 1.653664 +760.9 4.634161 +761.9 10.118203 +762.6 1.033097 + +# SampleName = GalNAc2FucGlcNAcGA +# InChI = InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1 +# InChIKey = BYXUAMYDPJGJNM-GPVKSKMESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148675.56828399995 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011111111110111000000000000000000000000000 +203.8 3.677184 +349.8 2.762945 +405.9 1.359223 +406.5 9.461974 +407.2 1.817691 +412.2 1.91343 +412.9 4.182848 +552.1 6.332255 +552.9 4.03452 +557.9 1.149002 +558.8 1.917476 +569.9 1.810949 +596.9 1.338323 +597.7 2.088727 +614.8 7.169633 +615.6 16.680151 +616.4 3.189051 +754.8 3.083873 +755.7 5.747033 +756.5 2.088727 +760.9 11.531823 +761.8 19.417476 +762.6 2.433927 +918.5 1.127562 +963 1.314725 +963.5 50.364078 +964.4 100 +965.2 42.421791 +966.1 8.344121 + +# SampleName = Man7GlcNAc-I +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-50-42(32(71)24(63)15(6-56)85-50)92-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)8-78-44-36(75)39(89-45-33(72)28(67)20(59)11(2-52)81-45)25(64)17(86-44)9-79-49-41(31(70)23(62)14(5-55)84-49)91-46-34(73)29(68)21(60)12(3-53)82-46/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50-/m1/s1/f/h51H +# InChIKey = HOUKYKCZGHGTGU-XMYHVMPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.1 6.188192 +370.3 17.852399 +371 100 +371.9 13.701107 +486.9 3.270111 +532 4.416974 +532.7 32.542435 +533.6 15.512915 +694.2 4.98893 +695.1 12.169742 +695.8 3.275277 +856.1 8.431734 +856.9 20.143911 +857.8 15.04428 +858.6 3.638745 +1018.2 3.287454 +1019.2 6.98893 +1181 4.907749 +1181.9 4.793358 +1342.9 3.68524 +1504.4 4.627306 +1505.5 3.915129 + +# SampleName = Man8GlcNAc-III +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H +# InChIKey = KJAYXCCGPDNITQ-MDNXHJKSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.2 5.890465 +370.4 27.8487 +371 100 +371.7 9.030733 +532.2 9.613869 +532.9 50.039401 +533.7 8.699764 +694.2 4.225374 +695 11.891253 +856.9 6.08353 +857.7 6.666667 +1018.3 16.650906 +1019.5 22.111899 +1020.4 4.080378 +1180.6 8.849488 +1181.5 12.8684 +1182.5 4.947203 +1342 4.450749 +1342.8 6.774626 +1343.8 7.407407 +1504.5 6.174941 +1505.4 7.336485 +1665.4 6.110323 +1666.3 20.133964 +1667.5 13.861308 +1668.5 9.881797 + +# SampleName = Man8GlcNAc-III +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H +# InChIKey = KJAYXCCGPDNITQ-MDNXHJKSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.3 22.820413 +370.9 100 +371.6 7.082197 +532.4 9.742891 +533.1 39.813011 +694.6 10.331126 +695.5 10.970004 +857.8 5.820023 +1018.6 9.326062 +1020 10.646669 +1180.4 12.910012 +1181.5 8.130113 +1342.4 5.009739 +1503.7 7.709388 +1665.8 29.388391 +1666.6 19.349435 +1667.7 20.892092 +1668.8 10.299961 + +# SampleName = Man5GlcNAc-I +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H +# InChIKey = YVZKSYNNHASHOV-IHJPYWPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.6696999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.2 41.841842 +370.4 33.433433 +371.1 95.762429 +371.8 24.491158 +399.5 16.88355 +533.3 29.295963 +582.2 30.03003 +694.2 58.324992 +695.5 38.138138 +767 21.287955 +855.8 15.715716 +856.5 43.810477 +857.7 21.421421 +1019.1 32.766099 +1020.1 15.715716 +1179.6 39.73974 +1180.9 33.033033 +1181.7 100 +1182.7 31.931932 + +# SampleName = Man5GlcNAc-I +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1/f/h39H +# InChIKey = YVZKSYNNHASHOV-IHJPYWPOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.6696999998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 36.053299 +370.5 58.819797 +371.3 100 +372 12.195431 +532.5 18.071066 +533.5 17.347716 +694 14.137056 +695.3 17.449239 +856.6 17.309645 +1004.1 12.779188 + +# SampleName = Man8GlcNAc-I +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = FJKCEKRHXRNRNK-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.8 18.354115 +371.5 6.699917 +532.8 6.889443 +533.5 5.163757 +695.5 2.724023 +857.7 3.074813 +1018.2 8.744805 +1019.3 14.72153 +1020.5 4.577722 +1180.7 3.275145 +1182 3.374065 +1341.9 4.019119 +1343.3 4.655029 +1503.2 2.418121 +1503.9 6.561097 +1504.7 5.17207 +1505.5 7.796342 +1506.3 3.093932 +1665 18.320865 +1665.8 69.18537 +1666.6 45.868662 +1667.5 100 +1668.3 27.971737 +1669.1 7.76143 + +# SampleName = Man8GlcNAc-II +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = LQDFTCZNRPNLNW-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.4 6.384989 +325.2 11.725162 +370.5 37.230022 +371.3 100 +372 8.62851 +486.3 10.99622 +487.6 4.63013 +533 34.179266 +533.6 6.196004 +695 6.506479 +695.9 6.314795 +839.9 4.281857 +856.6 38.066955 +857.4 9.184665 +894.8 4.424946 +1018.7 8.183045 +1180.1 4.451944 +1180.9 4.276458 +1302.9 4.797516 +1342.9 9.705724 +1343.7 6.792657 +1504.5 4.24676 +1665.3 13.507019 +1666 4.087473 +1666.6 18.758099 +1667.5 18.237041 +1668.3 4.908207 +1669 13.679806 + +# SampleName = Man8GlcNAc-I +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = FJKCEKRHXRNRNK-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.1 8.073654 +370.4 36.249292 +371.1 100 +372 8.844193 +487 4.561473 +532.2 9.325779 +533 37.104816 +533.7 7.699717 +694.3 6.713881 +695.3 13.365439 +856.5 4.013598 +1019.4 5.109348 + +# SampleName = ManGlcNAc2 +# InChI = InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+/m1/s1 +# InChIKey = OCPQLCXSCTTXMX-NOOLRNBNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148770.59086399994 +# MSLevel = MS2 +# IonizedPrecursorMass = 736.00 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +365.4 7.685612 +366 53.865847 +366.7 6.615463 +370.5 6.979007 +371.1 25.47363 +573.7 18.269329 +574.6 8.550947 +689.8 3.569892 +690.6 2.253456 +735.5 60.829493 +736.4 100 +737.1 11.392729 + +# SampleName = Man3GlcNAcFucGlcNAc +# InChI = InChI=1S/C40H68N2O30/c1-9-19(48)25(54)28(57)37(64-9)63-8-16-33(23(52)17(35(61)65-16)41-10(2)46)70-36-18(42-11(3)47)24(53)32(14(6-45)68-36)71-40-31(60)34(72-39-30(59)27(56)21(50)13(5-44)67-39)22(51)15(69-40)7-62-38-29(58)26(55)20(49)12(4-43)66-38/h9,12-40,43-45,48-61H,4-8H2,1-3H3,(H,41,46)(H,42,47)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+,40-/m0/s1 +# InChIKey = MBJUDFCXTUSNFA-IZVGJLGTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149607.0352239999 +# MSLevel = MS2 +# IonizedPrecursorMass = 1207.00 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +325.6 2.870442 +365.3 2.090768 +366 2.941557 +370.3 2.198086 +371 15.063357 +371.7 3.109646 +471.1 1.298164 +516.6 13.563486 +517.3 8.563486 +518.1 4.467287 +518.8 1.299457 +527.5 3.453582 +528.3 5.74347 +529.1 1.634342 +573.2 1.157228 +573.9 2.187742 +574.6 4.00181 +575.8 1.077062 +688.9 1.206362 +689.5 19.188001 +690.4 42.979054 +691 5.029739 +691.7 12.595035 +720 2.076545 +735.8 1.720972 +736.6 1.196018 +835.3 3.732868 +836.4 6.355056 +837.2 3.511766 +838.1 1.229635 +883.1 2.08301 +897.2 1.163693 +898 4.353504 +899.1 5.674942 +900 2.053271 +956.7 2.767003 +1043.4 3.628136 +1044.1 1.851565 +1044.7 9.716835 +1046.1 6.635635 +1059.5 1.190846 +1060.3 12.994569 +1061.4 11.785622 +1062.2 2.41143 +1158.4 1.193432 +1160.1 1.008534 +1204.7 3.399276 +1205.3 25.536592 +1206.1 65.580553 +1207 100 +1208 39.061288 +1208.7 4.94828 + +# SampleName = Man5GlcNAc-III +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H +# InChIKey = XNBLTQLHTRUTIP-CNAMEZOPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.4 9.663177 +370.5 37.678653 +371.3 100 +372.2 39.394629 +532.2 8.807465 +533.1 22.239417 +534 9.503869 + +# SampleName = Man5GlcNAc-III +# InChI = InChI=1/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36)20(49)14(67-37)7-61-35-27(56)24(53)19(48)13(66-35)6-60-34-26(55)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-/m1/s1/f/h39H +# InChIKey = XNBLTQLHTRUTIP-CNAMEZOPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148658.66970000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1181.02 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.3 14.306822 +326.3 10.235775 +370.5 35.71204 +371.3 100 +372.2 48.098082 +534.2 11.298334 + +# SampleName = Man6GlcNAc-VI +# InChI = InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H +# InChIKey = MFJUBYIWHUWRJW-AXPJNKMQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.5 13.170585 +370.6 38.728149 +371.2 100 +372 31.555154 +533.2 35.292345 +534 15.162749 +694.8 16.615431 + +# SampleName = GalGlcNAc2Man3GlcNAc2-I +# InChI = InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1 +# InChIKey = FXXQXVWKAPAHOQ-YYFHGVSXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149453.37557200014 +# MSLevel = MS2 +# IonizedPrecursorMass = 1629.00 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +325.3 7.223998 +365 38.259159 +365.8 96.606836 +366.5 15.667568 +367.3 6.771576 +370 7.307598 +371 32.038358 +509.6 3.024342 +527.5 37.201869 +528.2 7.53135 +529 6.326531 +573 29.161544 +573.9 21.497418 +575 4.46029 +688.7 3.314482 +689.5 16.304401 +690.4 4.229162 +708 3.592328 +730.3 6.911729 +731.1 6.845341 +735 8.945168 +736 10.499139 +851.7 5.827391 +891.9 18.554217 +892.6 9.8746 +893.3 16.464224 +894.2 4.706172 +896.5 9.102533 +897.3 20.002459 +898.2 25.448734 +899 10.211458 +1030.3 3.024342 +1053.2 4.08655 +1053.9 3.341529 +1054.6 5.141382 +1055.3 5.035653 +1058.5 13.142365 +1059.4 35.603639 +1060.4 15.168429 +1061.4 13.056307 +1098.9 7.263339 +1099.6 6.911729 +1100.4 26.309319 +1101.3 12.92599 +1102.2 8.00836 +1216.3 5.365134 +1255.9 3.427588 +1256.6 19.073027 +1257.5 31.47283 +1258.4 17.361692 +1259.2 9.028768 +1261.1 36.882223 +1261.7 5.087288 +1262.3 96.360954 +1263.3 100 +1264.1 27.587903 +1264.7 3.980821 +1423.5 7.479715 +1424.2 3.267765 +1424.9 12.537497 +1426.1 8.345218 +1465.2 4.509466 +1625.7 20.297517 +1626.5 23.137448 +1627.3 42.168675 +1628.5 23.784116 +1629.4 5.222523 + +# SampleName = Man6GlcNAc-VI +# InChI = InChI=1/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1/f/h45H +# InChIKey = MFJUBYIWHUWRJW-AXPJNKMQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.9 56.739876 +371.7 16.046671 +532.4 16.911462 +533.3 22.340426 +695.2 11.729581 +856.4 20.391215 +857.2 47.803706 +858 15.820178 +1018.3 11.249142 +1019.3 17.199725 +1020.2 11.757035 +1181.3 16.197666 +1341.4 10.205903 +1342.1 30.905971 +1343 100 +1343.9 65.058339 +1344.7 31.372684 + +# SampleName = GlcNAc2Man3GlcNAcFucGlcNAc +# InChI = InChI=1S/C56H94N4O40/c1-13-29(70)39(80)42(83)53(88-13)86-12-24-45(37(78)25(49(85)89-24)57-14(2)66)96-52-28(60-17(5)69)38(79)44(22(10-65)94-52)97-54-43(84)46(98-56-48(41(82)33(74)21(9-64)93-56)100-51-27(59-16(4)68)36(77)31(72)19(7-62)91-51)34(75)23(95-54)11-87-55-47(40(81)32(73)20(8-63)92-55)99-50-26(58-15(3)67)35(76)30(71)18(6-61)90-50/h13,18-56,61-65,70-85H,6-12H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55-,56+/m0/s1 +# InChIKey = DWCNMHMZSYJSGO-IMJCQESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148448.29019199984 +# MSLevel = MS2 +# IonizedPrecursorMass = 1612.00 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.2 3.885158 +366 8.072532 +371 4.721961 +516.7 2.234385 +527.2 6.456682 +528.1 4.197448 +573.6 4.888516 +688.7 3.406985 +689.9 5.030222 +719.8 2.244459 +730.8 2.64137 +735.2 2.169241 +891.4 4.612492 +892.3 13.129617 +893.1 10.470114 +894 2.550034 +897.9 5.296844 +1042.8 3.013432 +1043.5 7.723304 +1044.9 2.343855 +1059.2 2.960376 +1060.1 2.507723 +1094 2.989926 +1094.6 14.439221 +1095.5 23.640027 +1096.4 13.398254 +1097.2 5.032908 +1100.4 2.184016 +1204.1 2.044325 +1204.9 6.196105 +1206.3 9.516454 +1240.3 2.150437 +1241.8 2.735393 +1243.9 2.658831 +1245.7 5.969107 +1246.9 8.670248 +1247.8 4.550034 +1261.9 4.935527 +1262.8 8.347884 +1263.6 2.934856 +1406.3 2.825386 +1407 19.623909 +1407.8 56.286098 +1408.3 8.697112 +1408.9 79.516454 +1409.9 36.675621 +1410.6 7.61585 +1465.8 3.932841 +1609.2 11.618536 +1610 42.222968 +1611 88.582942 +1611.5 8.482203 +1612.1 100 +1613 39.274681 +1613.7 4.758899 + +# SampleName = Man6GlcNAc2-I +# InChI = InChI=1S/C52H88N2O41/c1-11(61)53-21-29(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)30(70)41(18(8-60)88-46)92-51-39(79)43(94-52-44(34(74)26(66)16(6-58)87-52)95-50-37(77)33(73)25(65)15(5-57)86-50)28(68)20(90-51)10-82-48-38(78)42(93-49-36(76)32(72)24(64)14(4-56)85-49)27(67)19(89-48)9-81-47-35(75)31(71)23(63)13(3-55)84-47/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51+,52-/m1/s1 +# InChIKey = LRZHHNAKZUMMFF-KELFVZTASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148706.47376400005 +# MSLevel = MS2 +# IonizedPrecursorMass = 1546.20 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011011111110111000000000000000000000000000 +324.9 1.103557 +365.3 1.834387 +366.2 2.302372 +370.2 1.516008 +370.9 4.035573 +572.9 1.44249 +573.7 2.754941 +689.3 2.247036 +690.1 1.128656 +850.9 1.780435 +851.7 1.462253 +852.6 1.666798 +1012.4 2.067194 +1013.9 3.156126 +1014.7 1.621739 +1060 2.181818 +1174 1.321937 +1174.8 5.227273 +1175.8 13.160079 +1176.7 6.1917 +1177.4 1.401186 +1221.3 3.559289 +1222.8 2.090909 +1382.3 4.934783 +1382.9 1.142688 +1383.5 11.221344 +1384.4 11.871542 +1385.2 2.304348 +1543.1 2.644269 +1543.9 21.363636 +1544.6 63.478261 +1545.5 100 +1546.5 85.355731 +1547.3 25.849802 +1548.1 1.7083 + +# SampleName = GlcNAc2Man2GlcNAcManGlcNAc2 +# InChI = InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(24(11-69)91-51(27)89)99-55-31(63-18(5)75)41(85)46(25(12-70)97-55)100-56-44(88)48(102-58-50(43(87)36(80)23(10-68)96-58)104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)47(101-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1 +# InChIKey = MNWJVLHNHTWDPE-UVHZPMDKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149426.82647599987 +# MSLevel = MS2 +# IonizedPrecursorMass = 1670.00 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.1 11.389558 +365.8 41.710843 +366.4 4.870683 +370 8.666667 +370.7 55.951807 +371.5 5.759036 +383.7 6.081928 +527 8.538153 +527.7 19.927711 +546 3.980723 +568.2 38.192771 +569.1 30.86747 +573 29.261044 +573.7 100 +574.4 23.485944 +575.1 6.926908 +688.8 4.014458 +689.8 8.514056 +729.7 16.682731 +730.6 26.803213 +731.5 12.032129 +734.9 6.669076 +736 21.445783 +891.4 5.399197 +892.2 15.477912 +893.2 11.598394 +894.1 3.718072 +897.2 6.854618 +898.2 4.428916 +932.5 3.587149 +933.6 7.486747 +935.2 4.122088 +937.7 8.016064 +938.9 17.919679 +1060.1 4.378313 +1093.9 4.46747 +1094.8 19.092369 +1095.8 23.88755 +1096.5 8.02249 +1099.1 5.833735 +1099.9 24.706827 +1100.9 25.485944 +1101.9 12.048193 +1260.8 4.744578 +1261.5 18.417671 +1262.5 40.433735 +1263.3 24.176707 +1264.2 8.072289 +1296.8 5.375904 +1297.7 14.144578 +1298.9 14.104418 +1299.8 6.114859 +1302.9 4.5751 +1303.9 11.212851 +1463.9 9.333333 +1464.8 33.325301 +1465.5 10.803213 +1466.3 25.148594 +1467.2 6.04739 +1666.9 6.175904 +1667.9 10.417671 +1669 11.052209 +1669.8 3.509237 + +# SampleName = GlcNAc2Man2GlcNAcManGlcNAc2 +# InChI = InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(24(11-69)91-51(27)89)99-55-31(63-18(5)75)41(85)46(25(12-70)97-55)100-56-44(88)48(102-58-50(43(87)36(80)23(10-68)96-58)104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)47(101-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1 +# InChIKey = MNWJVLHNHTWDPE-UVHZPMDKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149426.82647599987 +# MSLevel = MS2 +# IonizedPrecursorMass = 1670.00 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +364.9 3.608547 +365.5 1.05698 +366.1 4.792593 +370.2 2.445584 +370.9 6.672365 +527.1 3.385185 +528 2.160114 +545.6 1.947009 +567.9 2.186895 +568.5 8.649573 +569.2 4.123647 +573.2 12.541311 +574.1 11.145299 +689.1 1.295157 +729.7 5.134473 +730.8 7.475783 +731.7 2.230769 +735 4.258689 +735.9 3.556125 +891.2 1.928775 +892 3.157835 +893.1 6.911681 +894.2 1.101994 +897 1.165242 +897.8 2.430769 +899 2.010826 +932.9 2.377208 +933.9 3.015954 +934.8 1.233618 +937.6 3.984046 +938.3 2.397721 +939 6.940171 +939.9 2.389744 +1094.2 4.19943 +1095.2 8.102564 +1096.2 9.247863 +1097.5 1.173789 +1099.6 10.957265 +1100.4 15.937322 +1101.4 14.860399 +1102.3 4.296296 +1216.4 1.071225 +1260.6 1.462678 +1261.3 8.507123 +1262.1 17.817664 +1262.9 36.387464 +1263.8 8.951567 +1264.9 3.31396 +1297.1 5.316239 +1297.9 7.77208 +1298.8 17.111111 +1299.6 5.586895 +1300.5 1.900285 +1301.8 1.51453 +1302.5 4.675783 +1303.4 10.34188 +1304.1 1.006268 +1304.7 7.270655 +1463.1 1.548148 +1463.7 15.903134 +1464.5 53.937322 +1465.1 1.031909 +1465.6 84.501425 +1466.2 5.023362 +1466.7 36.831909 +1467.5 7.566952 +1665.7 2.644444 +1666.3 27.874644 +1667.4 100 +1668 17.202279 +1668.6 97.378917 +1669.5 65.811966 +1670.1 13.071225 +1670.9 3.005128 + +# SampleName = rebaudioside D +# InChI = InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1 +# InChIKey = RPYRMTHVSUWHSV-CUZJHZIBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -476.3359199998831 +# MSLevel = MS2 +# IonizedPrecursorMass = 1127.00 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.8 17.157704 +317.6 42.394939 +370.7 1.981925 +371.6 1.211478 +373.7 1.922729 +412.7 11.432445 +413.4 24.943516 +414 2.800271 +424.8 1.827384 +425.7 2.383642 +442.6 2.157704 +443.6 3.246272 +460.4 3.865341 +461.2 13.402621 +461.8 2.76141 +478.7 43.050158 +479.5 71.48667 +622.1 1.272029 +622.8 5.061003 +623.7 7.315861 +640 4.948034 +640.7 63.533665 +641.5 100 +642.2 29.186624 +802 2.845459 +802.6 16.904654 +803.4 22.507908 +804.1 10.912788 + +# SampleName = rebaudioside E +# InChI = InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 +# InChIKey = RLLCWNUIHGPAJY-SFUUMPFESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -423.5124999999016 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.9 2.604389 +317.6 9.814294 +461.5 2.934721 +478.7 18.368036 +479.5 24.586382 +640 2.813168 +640.7 86.268993 +641.4 100 +642 1.751829 +802 1.212718 +802.8 6.494091 +803.8 5.185706 + +# SampleName = rebaudioside A +# InChI = InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 +# InChIKey = HELXLJCILKEWJH-NCGAPWICSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -423.5124999999016 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.6 1.920733 +317.3 22.830647 +317.9 1.796865 +412.4 1.913888 +413.1 11.587547 +413.7 2.603224 +443.4 2.003754 +460.6 1.070435 +461.4 3.11327 +478.5 4.791345 +479.3 14.157651 +622.8 5.628174 +623.7 3.186134 +640.5 33.539413 +641.3 69.573857 +642 11.874586 +801.9 2.594392 +802.5 66.570987 +803.5 100 +804.2 16.279532 + +# SampleName = rebaudioside A +# InChI = InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 +# InChIKey = HELXLJCILKEWJH-NCGAPWICSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -423.5124999999016 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +802 3.254822 +802.6 58.781726 +803.4 100 +804.2 3.801015 + +# SampleName = rubusoside +# InChI = InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 +# InChIKey = YWPVROCHNBYFTP-OSHKXICASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -317.86565999993854 +# MSLevel = MS2 +# IonizedPrecursorMass = 641.00 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +317.1 6.564674 +478.3 8.870651 +478.9 100 +497 2.220339 +640.8 4.016949 + +# SampleName = rebaudioside F +# InChI = InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1 +# InChIKey = HYLAUKAHEAUVFE-AVBZULRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -412.947815999928 +# MSLevel = MS2 +# IonizedPrecursorMass = 935.00 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010011001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +771.8 3.089189 +772.4 58.306306 +773.2 100 +773.9 6.978378 +774.6 1.635135 + +# SampleName = stevioside +# InChI = InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 +# InChIKey = UEDUENGHJMELGK-HYDKPPNVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -370.68907999992007 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.00 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +479.1 1.254433 +640.2 20.128963 +640.9 100 +641.4 4.266523 + +# SampleName = rebaudioside H +# InChI = InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-43-36(65)33(62)29(58)22(15-53)71-43)25(49)7-11-50(18,17-49)77-45-40(39(30(59)23(16-54)72-45)74-42-35(64)32(61)28(57)21(14-52)70-42)75-44-37(66)38(26(55)19(2)68-44)73-41-34(63)31(60)27(56)20(13-51)69-41/h19-45,51-66H,1,5-17H2,2-4H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,47+,48+,49+,50-/m0/s1 +# InChIKey = UYOANCNCPRFKOY-PGTJKNIJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -481.42129999973804 +# MSLevel = MS2 +# IonizedPrecursorMass = 1111.00 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +317.3 1.914863 +479.3 1.920067 +607.1 1.013114 +624.6 3.563697 +625.5 4.637802 +640.4 2.649875 +641.4 3.917569 +769 1.272273 +770.1 1.705662 +786.2 4.508743 +786.8 15.915903 +787.7 20.701499 +788.4 1.523106 +802.6 3.024563 +803.5 3.399251 +948.2 37.385512 +948.9 99.333888 +949.8 100 +951.1 1.515404 + +# SampleName = rebaudioside I +# InChI = InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-37(67)38(29(59)22(15-54)72-44)74-41-34(64)31(61)26(56)19(12-51)69-41)25(49)6-10-50(18,17-49)78-45-40(76-43-36(66)33(63)28(58)21(14-53)71-43)39(30(60)23(16-55)73-45)75-42-35(65)32(62)27(57)20(13-52)70-42/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1 +# InChIKey = BSVKOVOOJNJHBR-PBQKZBBNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -476.3359199998831 +# MSLevel = MS2 +# IonizedPrecursorMass = 1127.00 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.7 22.1303 +317.5 64.219235 +318 1.951913 +371 2.604705 +373.3 1.047053 +412.8 16.31334 +413.8 21.160807 +425.3 2.589193 +443.7 4.002068 +460.7 2.076008 +461.5 6.88728 +478.3 9.931489 +479.1 33.906412 +479.9 25.930714 +622.4 4.47001 +623.2 1.003102 +623.7 5.985005 +639.6 2.27637 +640.4 38.314374 +641 5.75879 +641.6 100 +642.1 3.787487 +802 1.938987 +802.7 18.187694 +803.2 1.025078 +803.7 27.546536 +804.3 3.393226 + +# SampleName = rebaudioside O +# InChI = InChI=1S/C62H100O37/c1-20-12-61-10-6-28-59(3,29(61)7-11-62(20,19-61)99-57-50(97-54-44(83)40(79)34(73)25(16-66)90-54)48(36(75)27(18-68)92-57)95-53-43(82)39(78)33(72)24(15-65)89-53)8-5-9-60(28,4)58(85)98-56-49(47(35(74)26(17-67)91-56)94-52-42(81)38(77)32(71)23(14-64)88-52)96-55-45(84)46(30(69)21(2)86-55)93-51-41(80)37(76)31(70)22(13-63)87-51/h21-57,63-84H,1,5-19H2,2-4H3/t21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,59+,60+,61+,62-/m0/s1 +# InChIKey = KTOQMKFUTRIEQB-GXSUQLSCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -587.0681399999285 +# MSLevel = MS2 +# IonizedPrecursorMass = 1435.00 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +623.6 1.099905 +640.4 2.854424 +641.3 8.879163 +641.9 3.240723 +802 1.867745 +802.6 51.68411 +803.5 100 +804.2 11.389153 +805 1.018078 +1111.3 1.320647 +1112.3 1.15509 +1272.2 7.193149 +1273.2 13.663178 +1274.1 9.524263 +1274.8 1.782112 +1433.1 2.029496 +1433.7 23.710752 +1434.6 62.749762 +1435.1 2.94862 +1435.6 71.265461 +1436.5 32.26451 +1437.3 2.739296 + +# SampleName = rebaudioside O +# InChI = InChI=1S/C62H100O37/c1-20-12-61-10-6-28-59(3,29(61)7-11-62(20,19-61)99-57-50(97-54-44(83)40(79)34(73)25(16-66)90-54)48(36(75)27(18-68)92-57)95-53-43(82)39(78)33(72)24(15-65)89-53)8-5-9-60(28,4)58(85)98-56-49(47(35(74)26(17-67)91-56)94-52-42(81)38(77)32(71)23(14-64)88-52)96-55-45(84)46(30(69)21(2)86-55)93-51-41(80)37(76)31(70)22(13-63)87-51/h21-57,63-84H,1,5-19H2,2-4H3/t21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,59+,60+,61+,62-/m0/s1 +# InChIKey = KTOQMKFUTRIEQB-GXSUQLSCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -587.0681399999285 +# MSLevel = MS2 +# IonizedPrecursorMass = 1435.00 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +317.6 7.432024 +413.1 6.072508 +479 4.410876 +479.7 9.758308 +623.9 4.909366 +635.6 6.268882 +640.4 41.94864 +641 17.23565 +641.9 100 +802 29.78852 +802.9 22.069486 +803.8 50.332326 +804.5 11.752266 +964.8 3.836858 +1332.5 6.450151 +1435.2 3.595166 + +# SampleName = rebaudioside G +# InChI = InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+/m1/s1 +# InChIKey = OKPSCKUJXYCMPR-GXTBKCSKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -370.68907999992007 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.00 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +317.1 23.044431 +317.7 2.357322 +460.3 3.701502 +461 18.754693 +461.6 1.989987 +478.3 19.840426 +479 100 +479.7 3.326033 +480.5 1.276596 +640.3 11.620776 +641.1 29.88423 +641.8 1.79224 + +# SampleName = rebaudioside B +# InChI = InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 +# InChIKey = DRSKVOAJKLUMCL-MMUIXFKXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -370.68907999992007 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.00 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.5 8.268999 +317.1 100 +317.8 7.038601 +318.5 1.13269 +331.2 1.572979 +371 2.179131 +372.3 1.872738 +373.1 6.049457 +412.4 12.129071 +413.1 47.117008 +413.7 3.591677 +414.7 1.04041 +424.9 1.401689 +431 1.039807 +442.9 3.191797 +460.8 15.808203 +461.5 5.396864 +478.4 28.383595 +479.1 99.155609 +479.8 6.248492 +480.6 2.327503 +622.3 1.891435 +623.1 4.084439 +623.9 1.214113 +640.1 9.90953 +640.7 55.04222 +641.4 28.58263 +642.2 4.604946 +802.5 4.857057 +803.3 8.612786 +804.3 1.996381 + +# SampleName = rebaudioside E +# InChI = InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 +# InChIKey = RLLCWNUIHGPAJY-SFUUMPFESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -423.5124999999016 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +640.1 5.624454 +640.8 100 +641.6 59.213974 +642.2 6.135371 +682.8 2.079913 +683.5 1.001747 +802.5 9.681223 +803.5 21.655022 +804.2 1.917904 +964.4 14.925764 +965.3 22.851528 +966.1 18.441048 + +# SampleName = rebaudioside N +# InChI = InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/t20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,53+,54+,55+,56-/m0/s1 +# InChIKey = AKEKAGBWNXIWSS-ZFXKUSSPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -534.2447199998333 +# MSLevel = MS2 +# IonizedPrecursorMass = 1273.00 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +316.9 6.452332 +317.7 13.765432 +412.7 5.471536 +413.6 9.027778 +425.6 1.105796 +443.5 2.050754 +460.8 2.417695 +461.6 3.635117 +478.6 9.099794 +479.4 20.747599 +480 1.535151 +622.3 1.559156 +623.1 8.364198 +623.8 4.547325 +639.9 3.124143 +640.6 48.113855 +641.5 100 +642.1 11.359739 +802 9.955418 +802.7 62.945816 +803.6 77.040466 +804.3 16.567215 + +# SampleName = rebaudioside G +# InChI = InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+/m1/s1 +# InChIKey = OKPSCKUJXYCMPR-GXTBKCSKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -370.68907999992007 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.00 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +478.9 3.105691 +640.2 16.03252 +640.8 100 +641.4 16.382114 +642.4 1.346341 +802 1.404878 +803 2.069106 + +# SampleName = dulcoside B +# InChI = InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(48)49)21(37)7-11-38(16,15-37)55-33-30(54-31-27(46)25(44)22(41)17(2)50-31)29(24(43)19(14-40)52-33)53-32-28(47)26(45)23(42)18(13-39)51-32/h17-33,39-47H,1,5-15H2,2-4H3,(H,48,49)/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 +# InChIKey = RAIDWZDHEYTVLQ-KKZJXQHPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -375.7744599998887 +# MSLevel = MS2 +# IonizedPrecursorMass = 787.00 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +316.6 23.914623 +317.3 44.62307 +370.7 2.752044 +371.5 1.102634 +387.2 1.69119 +412.3 3.89555 +413 26.185286 +413.6 1.213442 +460.6 11.534968 +461.4 5.933697 +478.3 10.58129 +479 100 +479.6 6.378747 +606 1.171662 +606.6 5.11535 +607.3 2.79564 +624.4 22.270663 +625.2 42.53406 +626.1 1.484105 +640.3 1.328792 +641.1 2.841962 +787.2 2.529519 + +# SampleName = rebaudioside B +# InChI = InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 +# InChIKey = DRSKVOAJKLUMCL-MMUIXFKXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -370.68907999992007 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.00 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +317.1 3.102586 +412.7 1.011207 +479 1.139655 +623.2 1.178448 +640.3 9.655172 +641.2 13.327586 +801.6 1.533621 +802.3 47.086207 +803.1 100 +803.8 12.206897 +804.6 3.422414 + +# SampleName = rebaudioside N +# InChI = InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/t20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,53+,54+,55+,56-/m0/s1 +# InChIKey = AKEKAGBWNXIWSS-ZFXKUSSPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -534.2447199998333 +# MSLevel = MS2 +# IonizedPrecursorMass = 1273.00 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +413 2.808989 +413.8 16.364366 +462.2 5.008026 +478.5 22.648475 +479.4 35.280899 +480 3.306581 +640.3 35.200642 +641.2 100 +641.9 63.186196 +642.5 6.17175 +801.8 8.980738 +802.8 25.304976 +804 8.635634 +947.9 7.367576 +1006.5 2.463884 + +# SampleName = rebaudioside M +# InChI = InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/t20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,53-,54-,55-,56+/m1/s1 +# InChIKey = GSGVXNMGMKBGQU-PHESRWQRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -529.1593399999783 +# MSLevel = MS2 +# IonizedPrecursorMass = 1289.00 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +315.3 3.394313 +318 6.458012 +461.3 6.931893 +477.5 6.41393 +478.5 13.389905 +479.7 14.205422 +480.9 12.927044 +580.4 3.791051 +626.3 2.600838 +638.2 3.151862 +638.9 40.180736 +640 6.083315 +640.7 70.883844 +641.5 100 +642.5 73.45162 +724.6 2.600838 +798.7 2.766145 +802.4 13.50011 +803.1 42.461979 +803.9 9.147013 +804.5 3.052678 +1128.9 12.155609 +1158.5 3.195944 +1206.9 2.843289 + +# SampleName = XylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29+,30-,31-,32-,33-/m0/s1 +# InChIKey = YZUGNJJKBIRSES-AJNUFMRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148670.42332799998 +# MSLevel = MS2 +# IonizedPrecursorMass = 1014.00 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.8 4.246396 +370.4 3.331149 +371.1 12.330712 +497 3.78768 +497.8 20.067715 +498.5 4.231105 +516.1 5.087374 +516.9 10.356051 +517.5 1.642639 +573.6 4.464832 +574.3 2.214941 +643 2.326343 +643.6 3.643512 +644.4 2.212757 +705.5 1.203582 +719.9 3.553954 +720.7 2.070773 +735.7 7.415902 +736.6 2.717344 +848.9 1.17737 +866.7 2.055483 +867.4 10.131062 +868.5 9.525994 +869.5 3.090869 +880.8 3.073394 +881.6 7.38969 +882.6 4.244211 +966.9 1.799913 +968 1.428571 +968.9 1.120577 +1012.6 29.161206 +1013.4 100 +1014 10.428135 +1014.5 94.342508 +1015.4 16.02228 +1016 1.795544 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I +# InChI = InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1 +# InChIKey = KNMJILKSMXODBE-KKAKRDGQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149316.09425600004 +# MSLevel = MS2 +# IonizedPrecursorMass = 1978.00 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +349.7 5.522284 +365 17.843547 +365.8 100 +366.4 27.414113 +367.2 9.647168 +370.4 11.392758 +371.3 18.115135 +517.2 6.664345 +518.5 4.98143 +528 15.413185 +567.7 10.236769 +569 17.855153 +573.6 36.211699 +574.3 15.865831 +719.9 23.955432 +720.8 6.650418 +729.9 8.63974 +730.9 36.490251 +732.1 5.942433 +733.4 6.926648 +735.2 8.577066 +736.6 10.076602 +891.4 14.447539 +892.2 10.719591 +893 21.606314 +896.7 10.889044 +897.5 7.769266 +898.4 4.960539 +910.8 4.656453 +933.1 4.781801 +934.1 4.408078 +938.4 4.150418 +939.1 10.2948 +1085.4 13.969359 +1094.7 21.155989 +1095.8 16.534355 +1096.8 7.103064 +1099.7 8.551532 +1100.7 13.593315 +1102.7 4.470752 +1245.6 19.85376 +1246.4 11.3974 +1247.1 19.292015 +1247.8 5.343547 +1257 10.967967 +1257.8 4.844475 +1258.9 5.341226 +1262.7 11.118849 +1404.2 4.292015 +1406.5 15.218199 +1407.7 21.552925 +1408.6 36.142061 +1409.3 5.71727 +1410 15.619777 +1448.2 4.958217 +1449.8 10.417827 +1451 5.013928 +1458.8 10.740483 +1459.8 31.035283 +1461.2 19.658774 +1462.5 10.893686 +1465.6 11.557567 +1466.6 4.287372 +1609.1 12.815692 +1609.8 47.400186 +1610.7 66.689879 +1611.5 94.916435 +1612.3 40.389972 +1613 34.354689 +1772 9.185237 +1773.1 9.96286 +1773.9 6.634169 +1774.5 4.240947 +1812.8 5.07428 +1973.8 21.258124 +1974.8 55.571031 +1975.8 32.497679 +1976.7 75.371402 +1977.4 6.569174 +1978 30.292479 + +# SampleName = GalGlcNAc2Man3GlcNAcFucGlcNAc-I +# InChI = InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(109-62-53(44(90)35(81)22(9-70)102-62)111-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1 +# InChIKey = ATBRMGSBZUFAPJ-UNNYNMINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148395.4667720002 +# MSLevel = MS2 +# IonizedPrecursorMass = 1774.00 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.1 23.23975 +365.8 100 +366.4 11.045009 +367.3 5.533645 +370.9 10.584893 +371.6 4.451872 +511.9 3.07041 +515.8 2.203654 +516.8 5.94697 +527.2 10.314171 +527.9 16.789216 +528.6 2.297237 +573.1 9.197861 +573.9 7.711676 +689 5.325312 +690 7.474376 +690.9 2.768494 +718.5 3.206328 +720.3 2.684938 +729.6 4.78721 +730.4 4.764929 +731.1 7.189171 +735.3 4.048574 +736.1 3.550579 +891.6 19.908645 +892.7 16.755793 +893.6 9.333779 +894.5 2.09336 +896.7 3.432487 +898.3 6.010472 +911.2 2.165775 +1038.5 3.748886 +1043.1 5.807709 +1044.4 8.814617 +1053.1 2.028743 +1054 2.491087 +1055.4 3.473708 +1059.6 3.929367 +1060.5 4.327094 +1100.4 4.649064 +1204.2 2.631462 +1205.1 5.310829 +1206.1 7.337344 +1207.2 2.93672 +1245.6 3.617424 +1246.6 6.356952 +1247.8 4.487522 +1255.9 5.912433 +1256.6 7.037656 +1257.4 20.020053 +1258.3 13.870321 +1259.3 5.389929 +1260.2 3.153966 +1261.9 3.69541 +1262.6 6.549688 +1263.3 2.398619 +1406.5 3.211898 +1407.1 9.128788 +1408 33.389037 +1408.8 31.105169 +1409.7 20.51025 +1410.6 7.283868 +1569.1 2.980169 +1570.5 4.612299 +1611.7 2.199198 +1771.2 2.613636 +1772.2 4.77607 +1773 12.377451 +1774.1 9.134358 +1774.8 3.33779 +1775.4 6.958556 + +# SampleName = Man7GlcNAc-V +# InChI = InChI=1/C50H85NO41/c1-10(59)51-19-27(67)37(17(8-58)79-43(19)77)87-47-36(76)39(89-49-42(32(72)24(64)14(5-55)84-49)92-50-41(31(71)23(63)15(6-56)85-50)91-46-34(74)29(69)21(61)12(3-53)82-46)26(66)18(86-47)9-78-44-35(75)38(25(65)16(7-57)80-44)88-48-40(30(70)22(62)13(4-54)83-48)90-45-33(73)28(68)20(60)11(2-52)81-45/h11-50,52-58,60-77H,2-9H2,1H3,(H,51,59)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1/f/h51H +# InChIKey = VQHYLDCFBWAPDZ-IPSCQJQJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000003 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.5 20.045045 +371.3 26.919777 +372.6 5.873016 +532.5 13.854569 +533.4 15.22737 +695.9 4.388674 +1017.7 4.90133 +1018.6 9.534535 +1019.4 18.193908 +1020.1 5.246675 +1180 10.33891 +1180.9 7.374517 +1181.8 5.699271 +1182.7 5.504076 +1342.7 5.982411 +1503.1 7.972973 +1503.7 58.580009 +1504.8 81.059631 +1505.4 13.547834 +1506 100 +1506.9 17.578293 + +# SampleName = Man6GlcNAc-II +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = BGVLLILAMOOZBG-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 8.806912 +325.5 4.967693 +326.3 3.430503 +370.4 36.123216 +371.1 100 +371.9 34.680691 +372.6 4.435763 +486.7 4.070624 +532.5 29.015778 +533.4 25.770098 +534.2 10.072126 +694.6 7.232156 +695.4 14.677686 +696.2 4.195342 +856 6.664162 +856.8 10.724267 +857.9 12.178813 +1017.8 2.159279 +1020 3.870774 +1182.2 2.103681 +1343.1 3.134485 + +# SampleName = Man2XylManGlcNAcFucGlcNAc +# InChI = InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1 +# InChIKey = UDCWMKJVKMPGDB-KWQUQPGISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148564.776488 +# MSLevel = MS2 +# IonizedPrecursorMass = 1338.00 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000010000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +314.3 2.876194 +324.9 19.339172 +325.5 4.751194 +365.5 17.281051 +366.4 23.865446 +370.2 8.57285 +370.9 100 +371.5 31.449045 +413.2 2.27707 +457.2 2.016322 +470.7 2.27508 +498.1 4.066481 +498.9 2.199443 +509.9 2.083997 +516.9 11.090764 +527.2 12.629379 +528.1 23.845541 +528.7 3.869427 +573.5 30.792197 +574.4 19.806927 +659.6 7.002389 +660.4 5.617038 +689.3 13.951035 +690.1 24.303344 +690.7 2.080016 +706.3 2.153662 +720.5 2.472134 +735.1 2.76672 +736.3 8.413615 +800 2.087978 +820.8 2.824443 +821.5 18.220541 +822.4 23.805732 +835.8 3.821656 +852 3.732086 +852.8 2.191481 +897.3 6.224124 +898.7 2.509952 +968 3.383758 +1059.9 2.41043 +1060.7 3.097134 +1206.7 2.271099 + +# SampleName = Man7GlcNAc-II +# InChI = InChI=1/C50H85NO41/c1-10(58)51-19-27(66)38(16(7-57)80-43(19)77)88-48-37(76)40(90-49-42(32(71)24(63)14(5-55)84-49)92-50-41(31(70)23(62)15(6-56)85-50)91-47-35(74)30(69)22(61)13(4-54)83-47)26(65)18(87-48)9-79-45-36(75)39(89-46-34(73)29(68)21(60)12(3-53)82-46)25(64)17(86-45)8-78-44-33(72)28(67)20(59)11(2-52)81-44/h11-50,52-57,59-77H,2-9H2,1H3,(H,51,58)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-/m1/s1/f/h51H +# InChIKey = ITDQHOHMUCYEEB-KOIHUFHXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148833.02286000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 1505.30 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325 12.862776 +370.3 16.671924 +371 100 +371.8 16.004206 +372.5 5.139327 +486.4 2.285226 +487.3 3.974763 +532.3 13.567298 +533.1 28.391167 +534 8.901157 +694.4 3.307045 +695.3 6.461619 +857.2 2.625131 + +# SampleName = Man8GlcNAc-III +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1/f/h57H +# InChIKey = KJAYXCCGPDNITQ-MDNXHJKSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.9 9.303797 +370.5 37.852057 +371.2 100 +371.9 13.101266 +372.5 5.537975 +487.1 4.098101 +532.8 34.434335 +533.5 17.234968 +694.3 7.970728 +695.1 6.352848 +856.2 4.620253 +1019 4.695411 + +# SampleName = Man6GlcNAc-II +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = BGVLLILAMOOZBG-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +370.4 31.72771 +371.1 100 +372 28.209397 +533.1 31.191269 +534 21.261561 +696 12.356641 +856.3 15.860155 +857.3 50.055494 +858.6 19.937107 +1018.2 10.843507 +1019 26.566778 +1019.9 19.840917 +1180.1 10.221976 +1180.9 17.561968 +1181.5 44.580096 +1182.5 14.384018 +1341.9 49.056604 +1342.8 95.708472 +1343.5 18.675546 +1344 73.584906 +1344.8 33.780984 + +# SampleName = GalNAcGlcNAcGA +# InChI = InChI=1S/C18H30N2O12/c1-7(24)19-11-14(27)13(26)9(5-22)30-18(11)32-16-10(6-23)31-17(29-4-3-21)12(15(16)28)20-8(2)25/h3,9-18,22-23,26-28H,4-6H2,1-2H3,(H,19,24)(H,20,25)/t9-,10-,11-,12-,13+,14-,15-,16-,17-,18+/m0/s1 +# InChIKey = HYNRGMFOPBCTJM-HPSMHGLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148812.84960000005 +# MSLevel = MS2 +# IonizedPrecursorMass = 616.00 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011110110110011011111111110111000000000000000000000000000 +203.8 8.392226 +222 1.424912 +366.8 2.04682 +376.7 1.971731 +394.7 1.45318 +406 3.060071 +406.6 60.40636 +407.2 3.85424 +412 2.330389 +412.6 33.975265 +413.2 1.025618 +569.4 5.764134 +597.2 5.363958 +598.1 2.417845 +614.8 29.187279 +615.5 100 +616.1 8.189929 + +# SampleName = Man6GlcNAc-II +# InChI = InChI=1/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1/f/h45H +# InChIKey = BGVLLILAMOOZBG-CVLINWSISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148885.84627999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 1343.30 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +324.8 15.910624 +325.6 5.226813 +368.6 2.911467 +370.3 14.232715 +371 100 +372 43.878583 +372.6 8.532884 +486.2 2.020236 +487.7 4.367622 +532.3 5.29258 +533 18.684654 +534.1 8.844857 +695.1 4.116358 +857.8 2.748735 + +# SampleName = Man8GlcNAc-I +# InChI = InChI=1/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1/f/h57H +# InChIKey = FJKCEKRHXRNRNK-YPMFQPMPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 148480.19943999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 1667.00 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011110010110000000000110100001001011001100011100011110010110101111111111110111000000000000000000000000000 +325.4 7.26127 +370.3 13.407659 +371 100 +371.7 10.998546 +532.2 7.363063 +533.1 37.527872 +533.9 9.103248 +695.3 13.877848 +857.3 8.14348 +1018 8.21619 +1018.8 19.408628 +1019.9 12.535143 +1180.1 4.939409 +1181.1 6.127 +1181.9 5.007271 +1344 4.992729 +1503.9 5.055744 +1505.4 9.641299 +1665.7 9.680078 +1666.6 5.210858 +1667.4 13.334949 + +# SampleName = GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I +# InChI = InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1 +# InChIKey = KNMJILKSMXODBE-KKAKRDGQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 149316.09425600004 +# MSLevel = MS2 +# IonizedPrecursorMass = 1978.00 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011110010110000000000110100001011001001100011100011111110110011011011111110111000000000000000000000000000 +365.1 21.976852 +365.9 39.284289 +367.3 3.893841 +370.5 2.208328 +371.4 4.504457 +511.8 2.228283 +516.8 2.794998 +528 4.328855 +568.1 6.660902 +568.8 5.684449 +573.3 9.981376 +574.1 5.93987 +720.1 6.813889 +729.5 3.112944 +730.4 3.911135 +731 13.901823 +731.6 2.192364 +736.1 2.684582 +881.8 2.370627 +891.5 5.703073 +892.7 6.393508 +933.5 2.602102 +934.4 2.280165 +939 4.569642 +939.8 2.479713 +1043.2 2.111215 +1046.2 2.542238 +1083.9 5.298656 +1094.5 8.608487 +1095.3 3.329786 +1096.1 4.689371 +1099.4 3.774112 +1100.3 3.236664 +1101.8 3.375017 +1241.1 2.59412 +1245.7 8.098976 +1246.6 9.658108 +1247.4 7.182387 +1257.5 7.598776 +1258.3 2.249568 +1261.6 3.396302 +1262.5 2.224292 +1263.3 3.569243 +1407 2.71784 +1407.8 13.396302 +1408.6 13.994945 +1409.5 25.821471 +1410.2 2.310762 +1448.1 3.710257 +1450.1 2.403885 +1458.8 6.220567 +1459.3 2.171079 +1459.9 23.520021 +1460.9 11.363576 +1461.7 3.853931 +1462.4 2.165758 +1464.9 2.333378 +1466.3 4.387389 +1609.2 10.979114 +1610 54.928828 +1610.7 21.790608 +1611.3 78.980976 +1612.2 50.911268 +1612.9 15.657842 +1614.1 2.38526 +1771.9 2.963948 +1772.6 14.39404 +1773.7 8.651058 +1774.4 2.614075 +1896.1 3.170148 +1973.5 9.886923 +1974.2 32.872156 +1975.1 59.478515 +1976 100 +1977 82.080617 +1977.8 36.503924 +1978.6 9.074099 + +# SampleName = rebaudioside D +# InChI = InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1 +# InChIKey = RPYRMTHVSUWHSV-CUZJHZIBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -476.3359199998831 +# MSLevel = MS2 +# IonizedPrecursorMass = 1127.00 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +801.9 1.312645 +802.5 17.980547 +803.4 37.364521 +804.1 6.076887 +964.6 2.398796 +965.6 2.775359 +966.4 1.187124 +1126.1 34.404817 +1126.9 75.081056 +1127.4 1.880963 +1127.9 100 +1128.5 7.304308 + +# SampleName = rebaudioside F +# InChI = InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1 +# InChIKey = HYLAUKAHEAUVFE-AVBZULRRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -412.947815999928 +# MSLevel = MS2 +# IonizedPrecursorMass = 935.00 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010011001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.6 3.223415 +317.2 29.497561 +412.2 1.985854 +412.9 16.614634 +413.6 3.779024 +442.6 1.68 +443.4 1.276098 +449.2 1.398049 +460.9 5.341463 +478.3 6.278049 +479 33.790244 +479.6 5.717073 +592.3 1.913171 +593.1 6.297561 +609.9 2.741463 +610.5 56.243902 +611.4 43.980488 +612.2 1.712683 +640.2 12.541463 +641 33.780488 +641.7 6.390244 +772.2 27.087805 +773 100 +773.7 26.24878 +774.4 1.455122 + +# SampleName = dulcoside A +# InChI = InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 +# InChIKey = CANAPGLEBDTCAF-NTIPNFSCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -375.77446000000236 +# MSLevel = MS2 +# IonizedPrecursorMass = 787.00 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +317.2 1.622737 +478.7 2.680842 +624.2 23.650526 +624.9 100 +625.5 21.073684 +626.4 1.118737 +786.2 5.195789 +787 17.28 +787.6 4.913684 + +# SampleName = rebaudioside I +# InChI = InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-37(67)38(29(59)22(15-54)72-44)74-41-34(64)31(61)26(56)19(12-51)69-41)25(49)6-10-50(18,17-49)78-45-40(76-43-36(66)33(63)28(58)21(14-53)71-43)39(30(60)23(16-55)73-45)75-42-35(65)32(62)27(57)20(13-52)70-42/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1 +# InChIKey = BSVKOVOOJNJHBR-PBQKZBBNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -476.3359199998831 +# MSLevel = MS2 +# IonizedPrecursorMass = 1127.00 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +317.3 1.480834 +413.2 1.047322 +640.5 4.637283 +641.4 11.278562 +801.9 3.755775 +802.6 45.848421 +803.5 100 +804.2 11.498314 + +# SampleName = steviolmonoside +# InChI = InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1 +# InChIKey = QSIDJGUAAUSPMG-CULFPKEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -265.04224000001386 +# MSLevel = MS2 +# IonizedPrecursorMass = 479.00 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110100001001111011000011110010111011011110101100111000000000000000000000000000 +316.5 7.576828 +317.1 100 +478.3 1.396626 +478.9 12.33948 +479.7 1.45155 + +# SampleName = steviolbioside +# InChI = InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 +# InChIKey = OMHUCGDTACNQEX-OSHKXICASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -317.86565999993854 +# MSLevel = MS2 +# IonizedPrecursorMass = 641.00 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +478.9 3.991091 +640.2 35.178174 +640.9 100 +641.4 3.080735 + +# SampleName = steviolmonoside +# InChI = InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1 +# InChIKey = QSIDJGUAAUSPMG-CULFPKEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -265.04224000001386 +# MSLevel = MS2 +# IonizedPrecursorMass = 479.00 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110100001001111011000011110010111011011110101100111000000000000000000000000000 +316.4 2.283755 +317 65.409344 +478.3 19.609944 +479 100 +479.5 6.21946 + +# SampleName = rebaudioside C +# InChI = InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1 +# InChIKey = QSRAJVGDWKFOGU-WBXIDTKBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -428.5978799999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 949.00 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +786.3 39.068476 +787.1 100 +787.8 6.909315 +947.8 3.845774 +948.4 61.067242 +949.4 85.626157 +950 3.793954 + +# SampleName = rebaudioside H +# InChI = InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-43-36(65)33(62)29(58)22(15-53)71-43)25(49)7-11-50(18,17-49)77-45-40(39(30(59)23(16-54)72-45)74-42-35(64)32(61)28(57)21(14-52)70-42)75-44-37(66)38(26(55)19(2)68-44)73-41-34(63)31(60)27(56)20(13-51)69-41/h19-45,51-66H,1,5-17H2,2-4H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,47+,48+,49+,50-/m0/s1 +# InChIKey = UYOANCNCPRFKOY-PGTJKNIJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -481.42129999973804 +# MSLevel = MS2 +# IonizedPrecursorMass = 1111.00 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +316.8 21.518778 +317.6 63.846471 +318.8 1.250516 +371.7 1.134957 +373.2 1.221626 +373.9 1.44449 +412.4 4.733801 +413.2 33.512175 +414 5.835741 +431.7 5.03508 +443 1.725134 +443.9 1.981015 +460.9 18.761865 +461.7 9.991746 +478.4 13.528683 +479 83.821709 +479.8 64.052827 +493.2 1.155592 +497.5 1.68799 +501.7 1.580685 +588.4 1.981015 +606.1 3.574082 +606.8 8.49773 +607.6 19.071399 +608.4 1.22988 +610.8 2.11721 +623.4 1.213372 +623.9 3.838217 +624.4 33.070574 +625.2 88.196451 +625.9 28.493603 +640.1 3.5617 +640.7 28.089146 +641.7 43.37598 +642.5 1.766405 +668 2.323566 +768.5 9.418077 +769.1 2.612464 +769.7 24.585225 +786.1 4.416013 +786.6 57.408172 +787.8 100 +802.6 1.023525 +803.5 1.96038 +922.1 1.068923 +948.4 39.880314 +949.3 66.817994 +950.1 60.132068 +951.2 2.311184 + +# SampleName = rebaudioside C +# InChI = InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1 +# InChIKey = QSRAJVGDWKFOGU-WBXIDTKBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -428.5978799999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 949.00 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +786.3 37.058622 +787.1 100 +787.7 11.131299 + +# SampleName = steviolmonoside +# InChI = InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1 +# InChIKey = QSIDJGUAAUSPMG-CULFPKEHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -265.04224000001386 +# MSLevel = MS2 +# IonizedPrecursorMass = 479.00 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110100001001111011000011110010111011011110101100111000000000000000000000000000 +300.1 5.022068 +304.3 3.982766 +316.8 100 +317.5 29.171921 +373.8 3.649643 +376.5 2.204708 +394.5 4.97583 +411.5 2.411728 +427.2 2.614544 +431.3 6.249475 +436.3 2.082808 +481.2 2.717528 +482.7 2.947667 +483.6 5.337327 +486.3 3.756831 +493.3 2.515763 +499.3 2.204708 + +# SampleName = rubusoside +# InChI = InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 +# InChIKey = YWPVROCHNBYFTP-OSHKXICASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -317.86565999993854 +# MSLevel = MS2 +# IonizedPrecursorMass = 641.00 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.6 12.230529 +317.2 100 +317.7 4.116829 +478.6 52.503477 +479.3 37.5 + +# SampleName = rebaudioside M +# InChI = InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/t20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,53-,54-,55-,56+/m1/s1 +# InChIKey = GSGVXNMGMKBGQU-PHESRWQRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -529.1593399999783 +# MSLevel = MS2 +# IonizedPrecursorMass = 1289.00 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.8 4.517035 +317.5 17.894047 +412.6 6.362785 +413.6 10.810558 +442.5 1.285099 +443.5 2.047922 +461.3 3.770124 +462 2.266941 +478.7 7.708723 +479.6 15.840509 +480.2 1.021153 +622.3 1.379259 +623.1 5.773119 +623.9 3.573568 +639.8 1.784725 +640.3 32.909023 +641.3 100 +641.9 30.34444 +682.5 2.090977 +683.8 2.207039 +802 10.973418 +802.7 84.032198 +803.7 92.250094 +804.3 7.75365 + +# SampleName = dulcoside B +# InChI = InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(48)49)21(37)7-11-38(16,15-37)55-33-30(54-31-27(46)25(44)22(41)17(2)50-31)29(24(43)19(14-40)52-33)53-32-28(47)26(45)23(42)18(13-39)51-32/h17-33,39-47H,1,5-15H2,2-4H3,(H,48,49)/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1 +# InChIKey = RAIDWZDHEYTVLQ-KKZJXQHPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -375.7744599998887 +# MSLevel = MS2 +# IonizedPrecursorMass = 787.00 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +317.2 1.903414 +413.2 1.1616 +478.9 2.044902 +606.3 1.022685 +607.3 2.162067 +624.3 9.270346 +625.1 20.060804 +625.7 1.108045 +640.7 4.050514 +641.5 1.604537 +785.6 1.009355 +786.3 33.88681 +787 100 +787.8 25.070159 +788.6 2.932647 + +# SampleName = rebaudioside A +# InChI = InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 +# InChIKey = HELXLJCILKEWJH-NCGAPWICSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -423.5124999999016 +# MSLevel = MS2 +# IonizedPrecursorMass = 965.00 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.8 22.12446 +317.5 74.676052 +318.1 2.601184 +331.8 1.518157 +359.3 1.174212 +360.1 1.18541 +370.7 1.380579 +371.7 1.809311 +372.8 3.62342 +373.7 3.613822 +400.8 1.225404 +412.7 23.180291 +413.6 38.105903 +424.8 1.163014 +443 1.958087 +443.8 1.286194 +460.4 2.834746 +461.1 15.519117 +461.8 5.357543 +478.6 55.863062 +479.5 100 +480.1 4.855223 +622.6 3.018717 +623.5 1.695729 +640.2 7.926732 +640.8 36.362182 +641.8 39.641657 +642.6 1.386978 +803.6 1.068629 + +# SampleName = stevioside +# InChI = InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 +# InChIKey = UEDUENGHJMELGK-HYDKPPNVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -370.68907999992007 +# MSLevel = MS2 +# IonizedPrecursorMass = 803.00 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +316.5 2.188991 +317.2 27.044225 +370.9 1.452434 +460.3 1.043271 +460.9 7.855552 +461.6 1.415686 +478.3 11.912186 +479 100 +479.6 5.023863 +480.5 1.355711 +640.3 36.684696 +641 85.587019 +641.7 10.504295 +642.6 1.390391 + +# SampleName = steviolbioside +# InChI = InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 +# InChIKey = OMHUCGDTACNQEX-OSHKXICASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -317.86565999993854 +# MSLevel = MS2 +# IonizedPrecursorMass = 641.00 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010011001000000001000001000100000100000011100001011010001001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +317 7.465579 +478.3 6.651517 +478.9 42.881968 +640.1 14.797487 +640.8 100 +641.5 23.232188 + +# SampleName = Benzoylcholine +# InChI = InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 +# InChIKey = HOPVGFKDVOOCHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000101100110100011001000001000001001001001111001111111111111000000000000000000000000000 +149.059 96.29512 +208.133 100 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +285.076 100 +286.093 3.15614 + +# SampleName = Benzoylcholine +# InChI = InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 +# InChIKey = HOPVGFKDVOOCHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000101100110100011001000001000001001001001111001111111111111000000000000000000000000000 +105.033 24.96518 +149.059 100 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +251.093 73.03142 +310.165 100 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +303.05 100 +304.062 3.82766 + +# SampleName = Cinnamoylcholine +# InChI = InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+ +# InChIKey = JSIOTGHMQGLKET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010100000000110000001010001100000000101100110100011001000001000001001001001111001111111111111000000000000000000000000000 +175.076 94.3789 +234.152 100 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745920000017 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.082 58.57235 +118.09 100 + +# SampleName = 4-Coumaroylcholine +# InChI = InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1 +# InChIKey = WRLCNNSWESNISL-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010100000000110000001010001100000000101110110100011001100001000001101011011111011111111111111000000000000000000000000000 +191.071 91.67712 +250.145 100 + +# SampleName = Acetylcholine +# InChI = InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 +# InChIKey = OIPILFWXSMYKGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000001101100110100011001000001000001001000001110001111111110010000000000000000000000000000 +43.017 1.64368 +60.08 5.89106 +87.041 100 +146.115 9.39226 + +# SampleName = Nicotinoylcholine +# InChI = InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1 +# InChIKey = ZMPGJEYFRZCHQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000010000000010000000000110000001010110100000000101100110100111001000001000011001101001111001111111111111000000000000000000000000000 +78.034 100 +106.029 39.08352 + +# SampleName = 4-Hydroxybenzoylcholine +# InChI = InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 +# InChIKey = BAPAICNRGIBFJT-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000001000000001000000000000000000110000000000000000000000010100000000110001101010001100000000101100110100011001100001000001101010011111011111111110111000000000000000000000000000 +165.055 97.7952 +224.128 100 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +55.015 0.86873 +65.036 1.19305 +67.016 2.86036 +68.023 0.78571 +68.995 5.74196 +77.037 3.79022 +79.052 4.16602 +89.036 6.74389 +90.044 17.97941 +91.051 2.31403 +95.048 1.44595 +96.018 7.54183 +102.044 4.33526 +103.052 5.3121 +105.065 2.25611 +107.046 0.95302 +108.022 2.60296 +111.009 3.78829 +115.052 13.86744 +116.057 2.60489 +117.061 3.00193 +118.04 27.58044 +119.046 2.47876 +121.037 10.92021 +123.038 5.13964 +124.012 39.42729 +125.02 1.09588 +127.049 2.08172 +128.058 5.61519 +129.063 6.75676 +130.041 11.19691 +131.046 5.91248 +132.051 2.49099 +133.06 5.21557 +134.037 1.11583 +135.04 1.11647 +136.014 1.51802 +137.021 1.29987 +139.052 6.08365 +140.06 4.21493 +141.068 8.82883 +143.047 3.69176 +144.053 3.59588 +145.059 6.91763 +147.043 1.41763 +149.022 3.92664 +151.049 1.07979 +152.007 14.64607 +153.018 23.18533 +155.052 4.75547 +156.055 0.84427 +157.058 10.28314 +158.04 20.25097 +159.048 3.14994 +160.052 2.04118 +167.048 1.75611 +168.057 10.88159 +169.064 6.00965 +170.024 1.86165 +171.044 12.87645 +172.051 1.68855 +173.06 1.61583 +179.047 1.40541 +181.065 0.90605 +183.052 2.66731 +184.053 4.04955 +185.061 19.49807 +186.067 5.83269 +187.049 1.64543 +195.047 2.05277 +196.053 2.67439 +197.06 15.88159 +198.059 1.26319 +199.04 2.96075 +200.047 1.63256 +201.056 1.09138 +211.049 1.36808 +212.049 1.84685 +213.055 100 +214.061 8.30116 +216.043 5.71879 +224.047 2.59717 +225.054 7.23295 +227.036 2.30245 +229.081 1.59588 +241.05 40.66924 +242.058 11.75676 +253.052 8.94466 +269.048 14.53024 + +# SampleName = 4-Coumaroylcholine +# InChI = InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1 +# InChIKey = WRLCNNSWESNISL-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010100000000110000001010001100000000101110110100011001100001000001101011011111011111111111111000000000000000000000000000 +119.053 2.46277 +147.045 21.27653 +191.071 100 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790839999897 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +42.035 55.19001 +43.019 8.39881 +60.045 100 +70.03 2.61039 +88.04 1.03604 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2791480000092 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +56.051 32.77874 +57.034 1.64388 +74.061 100 +84.045 7.84601 +102.056 40.89234 +120.067 27.90682 + +# SampleName = Cinnamoylcholine +# InChI = InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+ +# InChIKey = JSIOTGHMQGLKET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010100000000110000001010001100000000101100110100011001000001000001001001001111001111111111111000000000000000000000000000 +103.055 100 +131.049 17.76958 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790839999897 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +42.035 2.13855 +60.045 100 +70.03 5.92798 +88.04 18.85168 +106.052 21.72093 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790839999897 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +42.035 10.19795 +43.019 0.71373 +60.045 100 +70.03 8.01021 +88.041 7.97017 +106.053 2.15321 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +39.023 13.92007 +41.04 52.56698 +42.036 3.38273 +43.054 2.82892 +44.052 100 +45.035 18.63494 +53.042 1.64646 +55.057 7.79823 +56.052 57.37165 +57.06 87.66651 +58.067 14.14459 +59.051 2.40982 +62.933 0.928 +67.057 3.17318 +69.073 53.49498 +70.068 4.66996 +71.074 3.03847 +73.067 1.60156 +86.099 21.32914 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +136.076 11.40971 +165.056 27.87377 +182.082 100 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2716879999746 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +60.056 17.46939 +70.066 100 +71.049 2.68482 +72.08 3.08356 +112.087 1.38938 +116.073 5.44149 +130.097 4.30498 + +# SampleName = Cinnamoylcholine +# InChI = InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+ +# InChIKey = JSIOTGHMQGLKET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010100000000110000001010001100000000101100110100011001000001000001001001001111001111111111111000000000000000000000000000 +103.055 68.85082 +131.05 100 +175.077 16.47123 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +39.024 8.11197 +41.04 49.17192 +42.029 0.10392 +43.019 0.42216 +43.055 60.50529 +44.052 100 +45.034 1.27947 +53.046 0.70793 +55.021 5.02046 +55.057 7.5729 +56.053 1.38988 +57.061 1.94843 +58.046 0.23381 +59.051 0.30525 +62.932 1.75359 +67.06 0.23381 +69.072 2.52647 +73.03 0.77288 +73.066 0.85731 +86.1 5.54004 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +64.929 0.69905 +65.039 0.34661 +77.038 18.35433 +79.054 9.00313 +80.051 0.57817 +91.055 9.96869 +93.07 6.70502 +95.051 2.60103 +102.047 3.18066 +103.056 100 +104.058 1.26702 +105.049 1.82771 +107.051 0.73837 +118.067 2.25297 +119.073 1.90199 +120.083 34.11636 +121.085 0.52428 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736239999927 +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +65.039 0.91488 +74.024 1.73099 +89.037 0.8707 +90.045 0.47563 +91.055 19.34243 +93.035 0.89669 +103.057 1.79597 +105.072 1.52827 +115.054 32.8655 +116.058 5.80377 +117.06 29.28395 +118.066 100 +119.069 2.05848 +121.031 1.84016 +127.053 2.81481 +128.052 2.26901 +130.066 13.95192 +131.072 1.4321 +132.081 14.84081 +140.05 1.11501 +141.058 0.51202 +142.066 12.70955 +143.075 31.00455 +144.081 10.14425 +145.067 1.07342 +146.062 12.73294 +149.025 1.01365 +155.061 1.1436 +159.093 1.52567 +170.061 3.10331 + +# SampleName = 4-Coumaroylcholine +# InChI = InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1 +# InChIKey = WRLCNNSWESNISL-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010100000000110000001010001100000000101110110100011001100001000001101011011111011111111111111000000000000000000000000000 +91.052 5.85269 +119.05 57.38244 +147.045 100 +191.071 15.59207 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2791480000092 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +46.03 2.22948 +56.051 100 +57.034 20.02574 +58.029 0.68508 +58.066 0.65439 +74.061 26.76666 +84.046 1.21176 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.073 2.65925 +86.099 100 +132.106 11.434 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +175.04 2.22377 +207.067 2.75654 +251.092 100 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.099 61.93986 +132.104 100 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2791480000092 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +56.051 1.71322 +74.061 29.11815 +102.056 21.47335 +120.067 100 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +79.055 0.83644 +93.071 1.36084 +103.056 15.14958 +107.051 2.47872 +120.083 100 +121.085 0.90228 +131.05 1.16517 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790839999897 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.045 43.81398 +70.03 0.30923 +88.04 10.2866 +106.05 100 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +103.055 1.32601 +107.05 0.68184 +120.083 100 +121.085 0.48797 +131.05 3.44203 +149.06 3.92862 +166.089 24.33026 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +39.024 0.32643 +41.04 2.9022 +44.052 12.2331 +45.036 0.70102 +55.058 0.40848 +56.053 0.42097 +57.059 2.06739 +58.067 2.18869 +59.052 0.28362 +62.931 0.14805 +67.058 0.4834 +69.073 50.43078 +71.075 0.12486 +73.067 0.67427 +86.099 100 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2716879999746 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +60.056 66.60718 +70.066 100 +72.081 7.27884 +97.078 1.21909 +98.061 0.89922 +98.987 1.26611 +112.087 8.95029 +113.073 1.19335 +114.104 2.17562 +115.089 2.40523 +116.073 79.99005 +130.097 29.39577 +141.068 1.09347 +157.11 3.95792 +158.094 24.75589 +175.12 78.62063 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2791480000092 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +46.03 1.04227 +56.051 87.38873 +57.034 8.38678 +58.067 0.65827 +74.061 100 +84.045 9.35779 +102.056 13.93856 +120.067 2.74903 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2716879999746 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +60.057 31.85358 +70.066 100 +71.051 1.69949 +72.081 4.8622 +112.087 3.67108 +116.073 22.33184 +130.097 11.42874 +158.094 3.31419 +175.12 4.09288 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +39.023 0.26564 +41.04 2.70615 +43.056 9.16887 +44.052 21.82625 +55.057 0.4112 +57.072 0.16375 +58.068 0.10674 +62.933 0.44031 +69.073 4.05255 +73.066 0.5046 +86.099 100 +132.104 0.13464 + +# SampleName = Histidine +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +# InChIKey = HNDVDQJCIGZPNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2725279999872 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +83.059 0.78723 +95.06 3.93053 +110.07 76.31046 +112.086 0.33034 +138.065 0.32586 +156.074 100 + +# SampleName = Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +# InChIKey = KDXKERNSBIXSRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.273687999998 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +84.082 2.34254 +129.102 1.77829 +130.086 25.84747 +147.113 100 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +119.051 4.67616 +123.044 3.70662 +147.044 60.78145 +148.048 1.13113 +151.039 1.25695 +153.018 100 +154.023 2.70265 +179.036 1.41192 +189.058 1.76358 +255.067 1.69007 +273.076 52.86093 +274.081 2.46689 + +# SampleName = Naringenin chalcone +# InChI = InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +# InChIKey = YQHMWTPYORBCMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000110011110001010100101001111000000000000000000000000000 +147.044 3.0277 +153.018 4.09695 +273.076 100 +274.084 2.13352 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +67.019 1.86967 +68.998 1.26366 +69.036 0.97117 +91.054 7.32733 +95.05 2.04264 +97.029 1.1988 +107.051 2.22102 +119.05 33.86787 +123.044 3.94715 +147.044 22.75676 +153.018 100 +154.023 3.56697 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +147.044 2.18845 +153.019 3.16545 +273.076 100 +274.083 3.18003 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +53.037 1.11391 +55.017 7.18038 +65.038 11.25168 +67.018 16.65237 +68.997 23.95872 +69.035 19.56044 +77.039 6.05468 +79.018 3.31546 +81.034 1.35272 +83.014 4.71723 +85.03 0.98767 +91.054 77.53953 +92.058 1.68025 +92.999 1.14286 +95.05 9.21201 +97.029 9.14232 +107.049 6.44063 +111.011 3.82203 +115.054 2.99384 +119.05 53.92656 +120.054 1.46851 +123.044 2.49397 +125.022 1.86626 +128.06 2.02332 +147.043 5.97159 +152.06 3.13053 +153.018 100 +154.024 4.40901 +157.068 1.01153 + +# SampleName = Naringenin chalcone +# InChI = InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +# InChIKey = YQHMWTPYORBCMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000110011110001010100101001111000000000000000000000000000 +67.019 2.05717 +68.997 1.3671 +69.036 1.10381 +91.054 8.08425 +95.05 2.12788 +97.029 1.32096 +107.049 2.35356 +119.05 35.10532 +123.044 3.78937 +147.044 21.91073 +153.018 100 +154.022 1.79639 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +55.017 1.15258 +68.997 3.55712 +81.034 1.33255 +93.034 2.79499 +95.052 3.11033 +105.045 1.69875 +107.056 1.62207 +109.028 8.0047 +110.035 1.14867 +111.009 13.53678 +115.054 1.63302 +117.066 2.88498 +121.028 18.78717 +123.043 6.31299 +127.042 3.93427 +129.066 1.06182 +131.047 2.73944 +133.045 2.56416 +135.044 4.58842 +137.024 60.27387 +138.029 1.55712 +139.048 1.19405 +143.05 1.06495 +145.061 6.72692 +149.026 7.08059 +151.042 1.01565 +153.018 91.3928 +154.023 2.02973 +155.05 10.52426 +157.066 1.68153 +159.045 2.42332 +161.06 6.49139 +163.043 12.1518 +165.02 37.15962 +166.028 5.5579 +173.058 14.28013 +177.041 4.19562 +179.037 3.78404 +183.042 16.37715 +184.052 1.30829 +185.062 0.95383 +187.042 8.33333 +191.051 4.45462 +195.033 3.62363 +200.048 1.17762 +201.056 38.53678 +202.059 1.55164 +203.038 1.16588 +205.047 4.10407 +207.033 2.14789 +211.042 4.41862 +213.057 2.16041 +215.038 2.08842 +217.051 1.30282 +219.056 7.77699 +228.043 7.91862 +229.05 100 +230.054 4.19092 +232.038 2.38889 +233.046 1.54695 +239.035 6.45618 +245.046 2.70579 +246.055 2.00861 +247.063 10.23474 +257.05 41.54147 +258.055 2.63302 +274.049 10.35211 +275.056 1.76682 +285.038 13.23161 +286.043 1.24804 +303.05 69.05321 +304.054 3.23787 + +# SampleName = Benzoylcholine +# InChI = InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 +# InChIKey = HOPVGFKDVOOCHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000101100110100011001000001000001001001001111001111111111111000000000000000000000000000 +77.039 29.7626 +105.034 100 +149.06 12.06164 + +# SampleName = 4-Hydroxybenzoylcholine +# InChI = InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 +# InChIKey = BAPAICNRGIBFJT-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000000001000000000000000000110000000000000000000000010100000000110001101010001100000000101100110100011001100001000001101010011111011111111110111000000000000000000000000000 +65.038 46.50506 +93.033 36.297 +121.031 100 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +67.016 0.97667 +68.995 1.40479 +79.053 1.29319 +90.044 2.10025 +96.018 1.4628 +103.053 2.47037 +105.066 3.75851 +107.047 2.85498 +111.01 3.65195 +115.052 1.61538 +118.04 29.40101 +119.047 3.05801 +121.036 9.70996 +123.04 27.59143 +124.012 32.03026 +129.064 1.20555 +130.042 2.66961 +131.049 2.75599 +132.052 2.0681 +133.062 13.39218 +135.043 1.7913 +136.016 1.00378 +139.041 2.79256 +141.07 3.30139 +144.052 2.11349 +145.058 5.27238 +146.07 0.93569 +149.022 28.70744 +151.041 0.90794 +152.009 79.25599 +153.018 35.43506 +155.058 1.87768 +157.062 1.78499 +158.038 28.99117 +159.06 3.31652 +161.078 3.53972 +163.041 2.33607 +167.039 1.09647 +168.059 5.18474 +169.066 4.27238 +170.026 8.62547 +171.052 2.69609 +172.053 1.93064 +173.066 2.85876 +179.037 7.98235 +181.068 1.12989 +183.066 4.64313 +184.054 1.83543 +185.062 6.08575 +186.067 7.00504 +187.074 2.27932 +196.054 3.38462 +197.061 17.52837 +198.068 2.34615 +199.062 1.50063 +200.049 2.26734 +201.067 4.33417 +211.066 3.84174 +212.056 2.10908 +213.057 76.73392 +214.065 14.5082 +215.068 1.15826 +216.045 4.17528 +224.049 3.82409 +225.056 10.06305 +226.064 2.71816 +227.05 2.05612 +229.088 47.13115 +230.091 1.49433 +241.052 35.87642 +242.06 100 +243.064 3.73392 +252.047 8.24086 +253.054 49.6406 +254.06 2.03026 +269.05 54.5145 +270.058 47.53468 +271.061 1.53531 +285.076 43.7831 +286.08 1.62421 + +# SampleName = Cinnamoylcholine +# InChI = InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+ +# InChIKey = JSIOTGHMQGLKET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010100000000110000001010001100000000101100110100011001000001000001001001001111001111111111111000000000000000000000000000 +131.05 20.08986 +175.076 100 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +53.036 2.2158 +55.016 6.18382 +65.037 5.38565 +67.017 6.91078 +67.055 3.94518 +68.996 30.52943 +77.038 5.17065 +79.053 1.49557 +81.034 10.64096 +83.014 1.22319 +89.037 1.17764 +91.051 3.68852 +93.032 3.58103 +95.049 6.1247 +97.028 3.05294 +103.053 4.15614 +105.042 9.57807 +107.048 4.80382 +108.021 2.60414 +109.028 13.24778 +110.035 1.94571 +111.013 7.45499 +113.036 1.4015 +115.053 17.36092 +116.06 1.82881 +117.067 14.4316 +119.045 2.35421 +121.029 25.67858 +122.034 1.55603 +123.043 9.4961 +124.02 1.27627 +125.023 1.50766 +126.04 2.69686 +127.049 21.95646 +128.06 6.14485 +129.06 2.36092 +131.047 12.52083 +133.025 2.34883 +135.042 5.53615 +136.017 2.55845 +137.025 53.18463 +138.03 1.5426 +139.051 3.25585 +141.036 1.30073 +143.05 1.98065 +144.056 1.94034 +145.062 20.58586 +147.042 2.33271 +149.029 4.13061 +150.031 1.16111 +151.039 1.09567 +153.018 100 +154.025 2.85004 +155.051 59.59419 +156.055 2.60414 +157.063 1.7025 +159.044 5.00806 +160.054 2.07471 +161.053 7.39586 +163.043 6.94975 +165.021 6.74953 +166.028 1.51572 +171.046 2.00484 +172.053 1.1075 +173.061 18.74496 +176.049 1.19887 +177.036 3.65359 +179.037 5.62886 +183.047 16.99812 +184.055 4.74335 +187.044 11.12738 +191.049 1.69712 +200.049 4.81188 +201.058 18.11341 +203.037 5.11825 +211.043 7.14055 +217.053 2.47648 +219.044 1.79656 +227.036 1.43375 +228.045 7.35152 +229.053 37.32867 +230.056 1.76969 +232.04 1.55335 +239.036 3.33378 +245.049 4.16823 +257.053 4.88847 +285.041 2.6767 + +# SampleName = Caffeoylcholine +# InChI = InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1 +# InChIKey = HLGBXKIGYXVIFU-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100001000000000000000001010100000000110000001010001100000000101110110100011001100011000001111011011111011111111111111000000000000000000000000000 +89.04 32.61494 +107.048 11.78161 +117.035 100 +130.07 3.87931 +135.043 78.73564 +145.029 36.2069 +163.04 34.62644 + +# SampleName = Nicotinoylcholine +# InChI = InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1 +# InChIKey = ZMPGJEYFRZCHQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000010000000010000000000110000001010110100000000101100110100111001000001000011001101001111001111111111111000000000000000000000000000 +106.029 28.03363 +150.052 100 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.099 100 +132.106 13.58701 + +# SampleName = Caffeoylcholine +# InChI = InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1 +# InChIKey = HLGBXKIGYXVIFU-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100001000000000000000001010100000000110000001010001100000000101110110100011001100011000001111011011111011111111111111000000000000000000000000000 +163.041 13.40988 +207.066 100 + +# SampleName = 4-Hydroxybenzoylcholine +# InChI = InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 +# InChIKey = BAPAICNRGIBFJT-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000001000000000000000000110000000000000000000000010100000000110001101010001100000000101100110100011001100001000001101010011111011111111110111000000000000000000000000000 +65.038 2.294 +93.033 4.71448 +121.03 100 +165.055 11.50161 + +# SampleName = DL-ALANINE +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) +# InChIKey = QNAYBMKLOCPYGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744640000053 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +44.049 61.08021 +90.056 100 + +# SampleName = Naringenin chalcone +# InChI = InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +# InChIKey = YQHMWTPYORBCMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000110011110001010100101001111000000000000000000000000000 +53.038 1.24462 +55.016 7.93018 +65.038 12.93637 +67.018 17.98217 +68.997 26.39267 +69.035 21.54246 +77.039 6.73682 +79.018 3.64942 +81.036 1.38277 +83.014 4.94182 +85.029 1.1077 +91.054 82.61946 +92.057 1.70438 +92.996 1.14112 +95.05 9.63852 +97.029 9.52711 +107.049 6.32087 +111.011 3.84006 +115.055 3.19138 +119.05 53.75093 +120.054 1.27779 +123.044 2.32409 +125.022 1.85888 +128.061 1.67715 +147.043 5.65486 +152.061 2.90171 +153.018 100 +154.022 2.1072 + +# SampleName = Benzoylcholine +# InChI = InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 +# InChIKey = HOPVGFKDVOOCHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000101100110100011001000001000001001001001111001111111111111000000000000000000000000000 +77.039 100 +105.034 41.53529 + +# SampleName = Caffeoylcholine +# InChI = InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1 +# InChIKey = HLGBXKIGYXVIFU-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100001000000000000000001010100000000110000001010001100000000101110110100011001100011000001111011011111011111111111111000000000000000000000000000 +207.066 61.98892 +266.143 100 + +# SampleName = Nicotinoylcholine +# InChI = InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1 +# InChIKey = ZMPGJEYFRZCHQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000010000000010000000000110000001010110100000000101100110100111001000001000011001101001111001111111111111000000000000000000000000000 +78.034 18.94749 +106.029 100 +150.052 15.83131 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +119.047 7.17949 +147.039 28.84615 +175.037 100 +207.065 56.53846 +251.092 68.07692 + +# SampleName = Nicotinoylcholine +# InChI = InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1 +# InChIKey = ZMPGJEYFRZCHQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000010000000010000000000110000001010110100000000101100110100111001000001000011001101001111001111111111111000000000000000000000000000 +150.052 66.06892 +209.124 100 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +137.023 1.01253 +153.018 1.31193 +165.02 1.68437 +229.054 3.1916 +257.053 2.62174 +285.046 1.38938 +303.05 100 +304.061 5.13409 + +# SampleName = Naringenin chalcone +# InChI = InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +# InChIKey = YQHMWTPYORBCMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000110011110001010100101001111000000000000000000000000000 +107.051 1.23057 +119.051 5.10497 +123.045 3.97422 +147.044 61.32597 +151.04 1.35138 +153.018 100 +154.022 1.37643 +179.038 1.44125 +189.058 1.75654 +273.076 44.16206 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +123.043 1.99286 +149.023 2.12234 +152.01 3.75205 +153.018 1.12829 +229.084 6.13633 +242.054 2.63134 +253.048 3.8086 +269.043 2.19676 +270.052 8.0131 +285.058 100 +286.071 4.06162 + +# SampleName = 4-Hydroxybenzoylcholine +# InChI = InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 +# InChIKey = BAPAICNRGIBFJT-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000001000000001000000000000000000110000000000000000000000010100000000110001101010001100000000101100110100011001100001000001101010011111011111111110111000000000000000000000000000 +121.029 17.93958 +165.055 100 + +# SampleName = Caffeoylcholine +# InChI = InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1 +# InChIKey = HLGBXKIGYXVIFU-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100001000000000000000001010100000000110000001010001100000000101110110100011001100011000001111011011111011111111111111000000000000000000000000000 +107.049 2.0339 +117.033 17.19128 +130.064 1.01695 +135.044 31.76755 +145.029 35.44794 +147.013 2.51816 +163.041 100 +207.066 24.01937 + +# SampleName = 1-methoxyindole-3-carbaldehyde +# InChI = InChI=1/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 +# InChIKey = NFGIENSPALNOON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5454719999988811 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07115 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000000000000010000010001000000010000000001101100011001000000110000000110111100000000010000011000101000101101111111000000000000000000000000000 +89.038 7.47491 +90.046 4.15558 +91.053 3.36025 +104.05 34.18795 +105.057 54.60073 +116.05 53.85051 +117.057 57.28998 +118.065 1.83515 +132.044 10.39499 +133.051 100 +144.044 22.2474 +145.052 28.32365 +148.074 7.37523 +159.031 2.652 +160.041 3.32142 +161.048 31.07113 +176.07 4.43521 + +# SampleName = 4-methoxy-1H-indole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3 +# InChIKey = GDVCEQRAPMIJBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5454719999988811 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07115 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +117.058 4.46648 +120.082 5.64882 +130.064 3.23126 +133.051 26.79445 +146.06 11.08614 +148.075 30.87905 +160.039 15.50709 +161.047 100 +174.054 4.96144 +176.07 22.68341 + +# SampleName = 1-methoxyindole-3-carbaldehyde +# InChI = InChI=1/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 +# InChIKey = NFGIENSPALNOON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5454719999988811 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07115 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000000000000010000010001000000010000000001101100011001000000110000000110111100000000010000011000101000101101111111000000000000000000000000000 +77.039 10.87384 +89.038 100 +90.046 27.77229 +104.05 48.22129 +116.05 15.48918 + +# SampleName = 1-methoxyindole-3-carbaldehyde +# InChI = InChI=1/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 +# InChIKey = NFGIENSPALNOON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5454719999988811 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07115 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000000000000010000010001000000010000000001101100011001000000110000000110111100000000010000011000101000101101111111000000000000000000000000000 +116.05 10.25201 +117.057 4.65203 +133.051 34.83606 +145.053 3.24764 +148.075 20.90779 +161.047 35.68028 +176.067 100 + +# SampleName = 1-methoxyindole-3-carbaldehyde +# InChI = InChI=1/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 +# InChIKey = NFGIENSPALNOON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5454719999988811 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07115 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000000000000010000010001000000010000000001101100011001000000110000000110111100000000010000011000101000101101111111000000000000000000000000000 +89.038 55.62929 +90.046 46.08246 +104.049 100 +105.057 15.06874 +116.05 28.35599 +117.057 46.15841 +132.043 10.20142 +144.045 16.42488 + +# SampleName = 4-methoxy-1H-indole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3 +# InChIKey = GDVCEQRAPMIJBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5454719999988811 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07115 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +77.038 7.37899 +78.037 7.22115 +89.038 11.57927 +91.054 3.16994 +103.043 5.12539 +104.05 100 +105.057 6.63802 +114.034 2.73588 +117.057 5.84006 +131.035 6.35742 +132.043 10.43932 +160.039 23.1147 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737039999993 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +43.017 2.49145 +46.028 7.0929 +70.027 14.2133 +74.023 100 +88.037 46.22588 +116.034 3.8901 +134.044 1.96051 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +287.055 100 +288.061 3.06025 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745920000017 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +39.023 4.12006 +41.04 1.3765 +42.035 6.06447 +43.019 0.62611 +44.051 2.21184 +45.036 4.56369 +53.042 5.78759 +55.057 100 +56.052 13.86883 +57.06 50.40194 +58.067 0.29732 +59.052 5.67275 +72.082 18.30824 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748639999816 +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +57.073 0.50369 +69.073 0.88328 +71.087 0.45922 +73.029 0.37428 +74.025 13.4834 +83.087 0.71604 +84.962 1.64378 +88.04 1.35577 +90.056 0.76648 +97.104 0.8136 +111.118 0.4214 +120.012 47.91392 +121.015 0.38623 +121.103 0.42936 +122.028 33.89697 +136.972 0.94831 +137.038 0.72666 +139.113 0.43268 +151.984 100 +152.986 0.9576 +154 7.39271 +178 3.5331 +195.025 9.50368 +205.993 0.69414 +224.004 1.30733 +241.031 23.38193 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748639999816 +# MSLevel = MS2 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +55.021 0.85174 +55.058 1.19768 +57.072 0.87931 +58.997 0.35834 +67.057 0.43965 +69.073 2.2975 +71.086 0.46446 +73.029 3.05277 +74.024 97.84583 +75.025 0.66982 +76.023 3.36839 +78.97 0.5444 +79.056 0.26738 +81.073 0.50305 +83.087 0.93444 +84.962 3.69365 +86.993 1.09431 +88.04 1.82615 +90.056 0.11439 +92.018 4.70527 +93.072 0.53613 +95.087 0.41622 +97.103 0.75389 +102.984 0.7029 +105.003 3.418 +105.982 0.49341 +107.995 0.71943 +120.012 100 +121.015 0.962 +121.102 0.42725 +122.028 30.9026 +136.974 1.81788 +151.984 19.54877 +154 0.60229 +177.997 0.64639 + +# SampleName = 5-methoxyindole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +# InChIKey = TUWARWGEOHQXCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +52.034 0.23051 +62.929 0.22428 +63.021 0.27723 +64.929 0.26789 +65.039 2.51378 +76.03 0.57004 +77.038 4.37031 +78.046 9.049 +79.041 15.00171 +80.046 0.36757 +89.038 13.39439 +90.045 5.30168 +91.053 12.74336 +93.068 0.47659 +95.048 0.57627 +103.054 0.34265 +104.05 47.76189 +105.058 100 +106.052 3.01218 +116.049 16.61527 +117.058 61.51139 +118.063 2.83774 +120.081 0.26789 +121.064 10.36352 +132.043 20.15388 +133.05 64.3647 +134.058 4.62885 +144.054 2.34558 +147.067 2.27082 +148.075 2.15245 +160.043 0.34888 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +39.021 0.48695 +41.04 0.16232 +43.014 0.257 +45.029 0.14879 +50.015 2.23184 +51.023 5.4511 +52.029 1.81253 +53.046 0.36521 +55.015 0.22995 +55.055 0.40579 +57.936 0.24347 +62.017 0.32463 +62.928 1.43379 +63.022 8.85973 +64.026 0.89274 +64.928 0.79805 +65.038 10.17178 +66.044 2.46179 +67.055 0.35168 +75.022 0.93332 +76.028 14.68957 +77.037 100 +78.045 18.13878 +79.041 14.79778 +80.044 0.27053 +80.978 0.20289 +88.026 1.06858 +89.038 44.05519 +90.045 17.47599 +91.052 7.22305 +92.06 0.22995 +93.032 0.22995 +94.042 0.73042 +95.049 14.60841 +96.046 0.43284 +98.985 0.31111 +101.04 1.20384 +102.045 5.68105 +103.055 72.9068 +104.049 65.04802 +105.056 32.44961 +106.06 1.028 +114.035 1.14974 +115.041 3.02989 +116.048 6.35736 +117.058 20.18125 +118.065 0.68984 +119.04 0.20289 +121.067 1.23089 +128.046 6.81726 +129.05 1.50142 +130.063 51.88692 +131.068 0.86568 +132.043 3.598 +133.05 6.51968 +134.055 0.514 +143.031 0.14879 +144.052 0.16232 +146.06 0.60868 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737039999993 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +43.018 0.89142 +46.028 6.10067 +70.027 4.36068 +74.023 85.21225 +88.037 100 +116.034 36.93188 +134.043 32.02691 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.275591999985 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +44.98 1.46915 +56.051 92.57332 +58.996 1.20518 +61.012 100 +74.024 10.72721 +84.045 3.32943 +85.027 2.39688 +87.027 8.46809 +102.056 3.56401 +104.055 3.67673 +133.033 1.74275 + +# SampleName = Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +# InChIKey = KDXKERNSBIXSRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.273687999998 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +56.051 0.53446 +67.056 0.65007 +84.082 100 +85.066 0.66939 +102.094 0.58875 +112.077 0.49933 +129.104 0.82076 +130.087 25.43877 +147.113 1.72648 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +# InChIKey = RHGKLRLOHDJJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.277275999968 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +113.071 0.43231 +115.089 0.35267 +130.097 0.64512 +133.096 0.64058 +158.094 0.67857 +159.078 51.59509 +176.102 100 + +# SampleName = 5-methoxyindole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +# InChIKey = TUWARWGEOHQXCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +77.038 0.503 +78.044 0.28872 +79.04 0.76085 +89.038 0.94788 +91.053 2.35337 +93.069 0.39041 +104.049 2.45687 +105.058 25.55112 +106.06 0.48484 +116.049 11.42183 +117.058 39.64954 +118.064 3.25586 +120.081 0.62648 +121.064 7.12184 +132.043 5.77629 +133.051 100 +134.058 5.12076 +144.054 2.80734 +147.067 4.45796 +148.075 27.61576 +149.078 0.34502 +161.045 0.4576 +176.071 0.57745 + +# SampleName = Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +# InChIKey = KDXKERNSBIXSRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.273687999998 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +84.082 63.68273 +101.11 1.2213 +102.094 0.63605 +129.102 4.43972 +130.086 100 +147.113 37.65696 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748639999816 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +151.984 2.39318 +154 0.54425 +195.024 0.94251 +241.031 100 +242.033 0.99614 + +# SampleName = Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +# InChIKey = DCXYFEDJOCDNAF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781159999522 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +44.05 1.35603 +46.03 3.41246 +60.045 0.6318 +70.03 2.10884 +74.024 73.82098 +87.056 100 +88.041 28.67285 +98.026 1.1216 +105.071 1.10731 +116.036 32.36166 +133.061 68.21105 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +# InChIKey = RHGKLRLOHDJJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.277275999968 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +70.067 4.16314 +113.071 10.2093 +114.055 1.49915 +115.087 5.43473 +116.073 2.77446 +130.097 1.40582 +133.097 1.35171 +141.068 0.77642 +158.093 0.42992 +159.078 100 +176.106 16.743 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +130.063 8.29287 +144.043 0.69837 +148.072 1.18899 +176.07 100 +177.072 0.97372 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736239999927 +# MSLevel = MS2 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +65.039 4.38734 +74.024 1.00712 +77.038 4.49152 +79.053 0.56144 +89.039 13.46877 +90.046 7.97592 +91.055 65.20808 +92.058 1.71326 +93.056 1.08815 +95.052 0.35886 +101.04 1.26179 +102.046 1.77114 +103.057 8.64733 +104.054 1.40649 +105.071 3.09081 +106.064 0.55565 +113.039 0.62511 +114.047 1.51647 +115.054 100 +116.058 18.71853 +117.058 69.30602 +118.066 37.62227 +119.067 1.04764 +126.046 0.82769 +127.054 2.66829 +128.05 5.62598 +129.052 1.03027 +130.066 24.92331 +131.071 2.51201 +132.081 3.81432 +140.052 3.78538 +141.058 3.31655 +142.066 18.55067 +143.075 22.92643 +144.08 1.75956 +146.059 0.5788 +155.063 0.62511 +158.087 0.34728 + +# SampleName = Histidine +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +# InChIKey = HNDVDQJCIGZPNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2725279999872 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +56.05 1.01729 +68.049 1.41667 +81.044 1.06853 +82.052 5.47526 +83.059 15.8546 +93.044 11.52322 +95.06 9.38013 +110.07 100 +111.054 0.99619 +156.074 2.00443 + +# SampleName = 3-ACETYLINDOLE +# InChI = InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 +# InChIKey = VUIMBZIZZFSQEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799079999868 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000100000000110010000000000010000001000101110101000111111000000000000000000000000000 +43.019 100 +51.022 0.12304 +63.025 0.29491 +65.041 5.17753 +77.039 0.20898 +89.039 2.82997 +90.048 3.61314 +91.056 25.82712 +115.055 0.34374 +116.05 0.18554 +117.06 5.81813 +118.069 2.86317 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +# InChIKey = RHGKLRLOHDJJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.277275999968 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +70.067 55.12757 +86.061 0.93424 +87.093 1.00524 +96.046 0.46329 +97.078 1.65649 +113.071 83.47338 +114.055 14.41042 +115.087 18.3338 +116.073 14.89771 +130.099 0.87447 +131.081 0.497 +133.096 0.9894 +141.068 2.80373 +142.05 1.93641 +149.024 0.47912 +159.078 100 +176.106 1.8368 + +# SampleName = Histidine +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +# InChIKey = HNDVDQJCIGZPNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2725279999872 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +39.022 1.77667 +41.038 3.99716 +42.034 1.28914 +43.041 0.81664 +54.034 17.09206 +55.042 10.57124 +56.049 100 +66.032 16.71378 +67.04 1.77257 +68.048 8.1541 +69.044 4.26345 +81.044 47.00452 +82.052 69.63279 +83.059 86.93515 +93.044 49.02836 +95.06 4.16376 +110.07 14.52197 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +153.018 0.93478 +287.055 100 +288.06 4.17681 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +119.052 4.43169 +123.046 10.23469 +136.075 82.26782 +147.043 8.5818 +165.056 100 +182.082 35.87249 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736239999927 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +57.072 1.20025 +74.024 0.8101 +87.045 0.74101 +91.054 0.71256 +115.055 1.61749 +117.065 2.70259 +118.067 25.76201 +119.069 0.38879 +121.03 0.86158 +127.055 0.41453 +130.066 2.77304 +132.081 9.64128 +142.066 3.36503 +143.075 3.87575 +144.082 19.80276 +145.079 0.73424 +146.061 100 +147.065 1.89791 +149.025 7.6377 +159.094 10.07613 +160.082 1.43055 +170.061 7.66073 +188.073 29.45352 +189.078 0.75456 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +# InChIKey = RHGKLRLOHDJJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.277275999968 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +68.051 0.77239 +70.066 100 +71.056 0.96642 +86.061 2.33467 +96.046 0.99546 +113.071 22.31322 +114.055 3.44148 +115.088 0.74818 +116.073 1.79988 +159.078 0.91018 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +# InChIKey = RHGKLRLOHDJJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.277275999968 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +68.051 0.44823 +70.067 100 +71.054 0.80965 +74.024 0.18973 +84.045 0.4258 +86.06 2.72549 +87.093 0.3819 +88.076 0.38434 +96.046 1.29983 +97.076 0.895 +98.061 0.49993 +99.045 0.26777 +113.071 69.54547 +114.055 11.18584 +115.087 5.43002 +116.073 7.84189 +141.066 0.75551 +142.05 0.86428 +149.023 0.34093 +159.078 14.14545 + +# SampleName = Histidine +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +# InChIKey = HNDVDQJCIGZPNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2725279999872 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +41.039 1.31391 +54.034 2.1207 +55.042 1.68734 +56.049 33.21654 +66.033 3.5222 +67.04 0.61316 +68.048 8.75939 +69.044 1.45683 +81.044 15.84528 +82.052 41.61172 +83.059 100 +93.044 60.74408 +95.06 11.36416 +110.07 75.13715 +111.054 1.76571 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +68.051 0.69926 +69.071 13.93012 +73.066 2.98676 +79.055 5.47193 +96.083 8.47508 +97.067 14.90204 +114.093 100 +115.077 13.52537 +132.103 74.7302 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799719999921 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +39.023 0.38847 +51.025 12.36793 +53.041 1.6379 +55.019 1.08476 +65.039 7.96906 +66.046 0.49399 +77.039 100 +78.046 2.18499 +91.054 27.49819 +93.07 3.05334 +94.041 3.1555 +95.05 18.47259 +102.047 2.16684 +103.056 20.11049 +105.046 5.23295 +119.049 0.36293 +121.065 1.79652 + +# SampleName = 3-ACETYLINDOLE +# InChI = InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 +# InChIKey = VUIMBZIZZFSQEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799079999868 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000100000000110010000000000010000001000101110101000111111000000000000000000000000000 +43.019 100 +91.056 8.04403 +117.06 2.12031 +118.067 50.24383 +160.078 1.90018 + +# SampleName = 5-methoxyindole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +# InChIKey = TUWARWGEOHQXCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +51.024 1.23941 +52.031 1.91383 +53.039 0.17306 +62.93 0.2545 +63.023 2.74095 +64.027 0.19596 +65.038 6.27593 +66.044 0.23668 +76.03 1.1656 +77.038 11.20556 +78.045 27.55453 +79.041 28.2264 +80.048 0.62098 +89.038 21.8385 +90.045 16.3337 +91.053 9.87962 +95.049 1.42774 +96.046 0.50391 +104.05 100 +105.057 49.46174 +106.049 2.18869 +115.044 0.35121 +116.049 4.85837 +117.058 27.46291 +118.063 1.02817 +121.065 2.42791 +132.043 8.48752 +133.05 9.67093 +134.059 0.8093 +144.055 0.49882 + +# SampleName = Indole-3-carbinol +# InChI = InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 +# InChIKey = IVYPNXXAYMYVSP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000110000001100001100010001000100100000000110011000010000011100001000101101011100011111000000000000000000000000000 +77.037 0.36248 +103.056 2.64095 +128.048 0.56962 +130.063 100 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2784359999787 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +72.079 3.38942 +118.087 14.26481 +130.065 12.07023 +229.133 100 +257.12 10.11948 +275.138 93.44062 + +# SampleName = Cysteine +# InChI = InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) +# InChIKey = XUJNEKJLAYXESH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754640000028 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000001101000101000010000000010000001100000000011001000010000001100000000100101111111010010000000000000000000000000000 +76.022 9.55399 +86.99 1.70631 +105.001 11.25482 +122.029 100 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.275591999985 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +102.056 1.51989 +104.055 19.86626 +133.033 21.14738 +150.058 100 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.275591999985 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.051 100 +61.012 43.86144 +74.06 7.9718 +84.045 4.21276 +85.029 3.28632 +87.027 10.70069 +102.056 24.56457 +104.055 79.97174 +133.033 43.7821 +150.054 6.55364 + +# SampleName = 5-methoxyindole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +# InChIKey = TUWARWGEOHQXCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +39.021 0.62355 +50.015 1.59751 +51.023 6.93356 +52.031 8.71592 +53.037 0.57113 +63.023 7.91027 +64.03 1.25814 +65.039 8.19998 +75.022 0.41938 +76.029 1.71063 +77.037 31.68524 +78.043 39.47412 +79.041 29.88908 +80.045 0.6539 +89.038 27.61285 +90.045 17.52842 +91.053 4.72354 +95.048 3.37435 +96.043 1.70511 +102.035 0.49663 +104.05 100 +105.056 18.6762 +106.048 0.73667 +116.051 1.76857 +117.058 9.4995 +132.043 2.27348 +133.05 1.22779 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +160.075 13.4901 +206.079 100 +207.084 1.93256 + +# SampleName = Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +# InChIKey = KDXKERNSBIXSRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.273687999998 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +39.023 0.44441 +41.04 1.93129 +42.036 2.01926 +43.043 0.38786 +53.041 0.2085 +54.037 0.23134 +55.056 7.66748 +56.051 56.47649 +57.071 1.50859 +65.039 1.9907 +67.055 12.83873 +68.051 0.81513 +69.059 4.01282 +70.065 0.13252 +71.051 0.23877 +74.025 1.11388 +77.04 0.17079 +82.066 1.36522 +84.082 100 +85.067 0.26962 +91.054 0.20964 + +# SampleName = Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +# InChIKey = KDXKERNSBIXSRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.273687999998 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +41.04 0.2496 +42.035 0.44082 +55.056 1.31005 +56.051 12.16074 +57.071 0.57206 +65.04 0.30522 +67.055 5.2455 +69.059 0.48311 +74.024 0.92715 +82.067 0.35371 +84.082 100 +85.066 0.65457 +95.05 0.31349 +112.077 0.20455 +130.087 0.45714 + +# SampleName = Cysteine +# InChI = InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) +# InChIKey = XUJNEKJLAYXESH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754640000028 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000001101000101000010000000010000001100000000011001000010000001100000000100101111111010010000000000000000000000000000 +42.034 1.27898 +43.043 2.38775 +57.988 1.1574 +58.996 100 +76.023 35.73973 +86.99 3.42966 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745280000106 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +39.023 3.72369 +41.04 11.35096 +42.036 12.59219 +43.054 16.67566 +44.051 2.91419 +53.042 4.3623 +68.053 9.91186 +70.067 100 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737039999993 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +37.028 0.3609 +43.017 16.38132 +44.049 0.55895 +46.028 11.73804 +61.028 0.25087 +64.928 0.28168 +70.027 26.8122 +74.023 100 +88.038 14.74407 +106.072 0.63818 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737680000046 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +84.045 2.30667 +102.056 6.80732 +130.049 17.8758 +148.059 100 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737680000046 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +56.049 3.03236 +84.044 100 +85.028 2.60108 +102.056 28.82916 +130.049 14.55996 +148.061 3.31711 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745280000106 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.067 6.92263 +116.075 100 + +# SampleName = Cysteine +# InChI = InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) +# InChIKey = XUJNEKJLAYXESH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754640000028 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000001101000101000010000000010000001100000000011001000010000001100000000100101111111010010000000000000000000000000000 +58.997 54.00308 +70.03 0.69634 +76.023 100 +86.99 29.69172 +88.041 0.78181 +105.003 17.0118 +122.029 1.88843 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737039999993 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +74.023 5.35615 +88.037 23.93553 +116.034 31.99589 +134.043 100 + +# SampleName = Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +# InChIKey = DCXYFEDJOCDNAF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781159999522 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +74.024 1.24117 +87.056 16.03865 +88.041 1.82832 +116.036 4.19918 +133.062 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781799999859 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +84.045 0.82584 +101.073 2.43491 +130.05 41.57532 +147.076 100 + +# SampleName = 5-methoxyindole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +# InChIKey = TUWARWGEOHQXCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +105.058 0.36093 +116.05 1.53425 +117.058 5.19952 +118.065 0.74092 +121.064 0.43478 +133.051 29.2162 +134.058 0.82549 +144.044 2.12984 +147.067 0.78976 +148.075 100 +149.077 0.95533 +161.048 0.41453 +176.07 31.4735 +177.077 0.36093 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +39.022 0.16441 +41.038 0.1233 +43.015 0.18496 +45.032 0.18496 +51.018 0.18496 +52.015 0.26716 +53.04 0.16441 +55.018 0.34936 +55.056 0.88368 +59.048 0.18496 +62.93 1.66461 +63.02 1.54131 +64.03 0.14386 +64.928 1.2536 +65.038 8.44636 +66.046 1.39745 +67.053 0.55487 +71.049 0.34936 +76.029 10.13152 +77.037 19.99589 +78.044 6.39129 +79.04 9.22729 +80.054 0.22606 +81.076 0.20551 +89.038 47.2051 +90.042 8.34361 +91.053 10.37813 +92.052 0.76038 +93.03 0.90423 +94.039 0.34936 +95.049 2.97986 +97.056 0.10275 +98.987 0.69873 +101.037 0.18496 +102.045 1.4591 +103.055 50.51377 +104.046 53.16482 +105.057 65.57748 +106.058 1.66461 +111.048 0.18496 +114.037 0.20551 +115.042 3.9663 +116.049 35.94328 +117.057 44.20469 +118.066 1.91122 +119.068 0.18496 +120.081 0.41102 +121.065 6.37074 +128.046 3.53473 +129.048 0.39046 +130.063 100 +131.068 1.84957 +132.041 11.65228 +133.051 48.45869 +134.059 2.95931 +143.03 0.78093 +144.047 2.7127 +146.059 0.92478 +146.087 0.16441 +147.068 1.35635 +148.074 1.13029 +149.014 0.16441 +158.059 0.24661 +161.05 0.67818 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +45.032 0.51465 +65.038 0.39428 +75.022 0.54606 +77.037 10.45708 +78.037 0.53908 +79.052 2.418 +89.035 4.66853 +90.044 19.91277 +91.051 2.84717 +95.048 1.39044 +101.038 1.16364 +102.046 1.02931 +103.054 15.02966 +104.05 7.59072 +105.063 1.94696 +115.052 0.58618 +116.048 3.76657 +117.057 100 +118.05 13.80844 +119.043 1.00314 +128.047 1.85101 +129.045 1.25436 +130.062 3.46301 +132.041 3.02687 +133.061 10.16225 +134.061 0.60363 +144.039 0.55129 +145.049 27.42498 +146.058 3.51186 +160.075 6.97837 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744639999769 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +65.039 6.5523 +89.042 46.26976 +90.045 3.39051 +91.058 100 +116.051 74.46351 +117.06 27.87084 +118.067 25.63068 +144.047 11.7928 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759079999969 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +81.034 11.43893 +148.061 9.4503 +188.095 0.80544 +216.089 100 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +98.985 2.3877 +116.048 0.35891 +117.054 0.60826 +130.063 29.18508 +131.065 0.29091 +132.046 0.45336 +133.048 1.75677 +144.043 20.26522 +146.058 0.84249 +148.073 22.47157 +149.021 1.61699 +158.06 1.05406 +161.043 0.62715 +162.052 0.21535 +165.998 0.92561 +176.07 100 +177.069 0.71026 + +# SampleName = Camalexin +# InChI = InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H +# InChIKey = IYODIJVWGPRBGQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752559999856 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010010000000001000011010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +58.995 3.02455 +142.053 2.16709 +160.026 1.09174 +168.07 1.2534 +174.038 1.19248 +201.047 100 +202.052 3.70396 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +45.033 0.80944 +77.035 3.67148 +79.053 2.32494 +89.037 0.71362 +90.045 4.82134 +91.053 1.68192 +95.047 0.50937 +101.039 0.67075 +103.055 19.6157 +104.05 4.04216 +105.069 2.72335 +115.053 0.95317 +116.048 0.98848 +117.057 90.14046 +118.05 10.44708 +119.044 0.43876 +128.047 3.3008 +129.049 0.95822 +130.062 11.74572 +131.063 1.26333 +132.043 6.11998 +133.061 39.61974 +134.063 1.69453 +144.043 0.52702 +145.049 100 +146.055 6.29145 +147.065 1.13977 +160.075 87.07921 +161.078 3.16716 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2784359999787 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +55.055 1.46109 +72.081 38.36222 +118.087 0.50968 +130.064 100 +130.129 0.61162 +131.067 1.1213 + +# SampleName = 5-methoxyindole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +# InChIKey = TUWARWGEOHQXCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +148.075 1.37297 +176.07 100 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740400000271 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +287.056 100 +288.062 3.36206 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +55.051 0.85688 +67.018 0.73557 +68.996 4.51431 +69.07 2.28033 +77.037 0.72422 +79.054 1.55702 +81.035 0.72376 +93.032 1.69514 +103.053 0.93821 +105.037 4.70695 +107.05 7.26034 +109.028 4.76602 +111.012 11.25852 +115.052 2.1463 +117.068 1.60382 +119.047 2.03271 +121.028 59.9273 +122.032 1.51522 +127.043 2.24716 +128.06 1.75738 +129.067 3.44843 +131.049 1.05043 +133.031 7.41936 +135.047 3.54748 +136.017 1.60064 +137.023 18.08723 +139.053 1.21945 +141.07 2.51022 +143.051 1.13448 +145.06 5.44298 +147.045 12.4398 +153.018 100 +154.021 2.40073 +155.059 1.52794 +157.065 13.20309 +161.059 4.29986 +163.042 1.02135 +165.02 33.16674 +166.027 1.7642 +167.052 1.05452 +169.068 1.43707 +171.046 6.71967 +173.059 1.20763 +175.057 2.39891 +183.034 5.74284 +184.053 1.33939 +185.063 9.81372 +189.058 2.31304 +197.062 2.11404 +201.056 1.14584 +203.059 3.47933 +213.059 26.88323 +214.061 1.34848 +216.045 1.83598 +217.055 1.398 +229.049 5.94275 +231.067 11.67197 +241.053 14.30259 +242.058 1.78828 +243.066 2.07769 +245.046 1.65425 +258.058 18.84144 +259.067 7.11495 +269.053 2.2408 +287.055 82.37165 +288.057 4.23489 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +160.075 100 +161.078 2.37188 +206.079 7.5646 + +# SampleName = Camalexin +# InChI = InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H +# InChIKey = IYODIJVWGPRBGQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752559999856 +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010010000000001000011010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +57.987 31.76101 +58.995 100 +59.999 0.77568 +63.025 1.76101 +65.041 1.34172 +77.038 6.43606 +88.029 2.01258 +89.038 42.66248 +90.045 18.86793 +91.054 3.22851 +98.009 1.74004 +102.044 3.3543 +103.055 8.99371 +114.039 4.59119 +115.041 18.32285 +116.049 46.79245 +117.056 27.8826 +128.046 2.7044 +129.055 6.62474 +130.063 12.95597 +133.009 3.16562 +140.053 3.60587 +141.058 2.66247 +142.053 29.30818 +143.059 11.71908 +148.018 0.98532 +155.053 0.71279 +156.073 0.67086 +160.023 6.77149 +168.065 1.19497 +172.021 0.9434 +173.029 9.66457 +200.048 1.63522 +201.038 0.83857 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2784359999787 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +55.057 10.73919 +72.079 20.36262 +77.042 2.92887 +103.058 7.06648 +128.047 1.06927 +130.065 100 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +135.045 100 +153.058 4.50152 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +107.049 100 +108.052 2.3888 +151.037 1.3156 +169.051 18.1478 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744639999769 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +116.053 2.68772 +118.068 100 +144.045 45.88819 +162.06 94.66467 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759079999969 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +53.039 9.86818 +81.034 100 +119.037 2.01057 +136.062 1.46689 +148.062 2.74914 + +# SampleName = Syringaldehyde +# InChI = InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 +# InChIKey = KCDXJAYRVLXPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000000001100000000000110011010011010100101101111000000000000000000000000000 +77.042 2.62446 +95.053 14.09957 +123.047 100 +140.05 16.04794 +155.073 95.11985 +182.061 1.37677 +183.072 78.07622 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744639999769 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +89.043 4.98243 +91.058 40.183 +116.051 71.17669 +117.06 9.99275 +118.068 100 +144.046 59.31484 +162.06 8.77085 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737680000046 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +41.038 3.73485 +56.049 27.04597 +84.044 100 +85.028 3.27265 +102.056 3.30247 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744639999769 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +63.023 10.07427 +65.041 40.18349 +89.042 100 +90.046 18.70686 +91.058 93.93621 +116.051 26.08999 +117.058 24.18523 +118.067 4.25513 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2802439999577 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +55.02 1.38384 +68.998 2.37466 +71.013 0.94002 +79.054 1.43532 +85.029 0.82319 +91.055 32.00537 +95.051 3.04163 +107.05 81.82632 +108.053 2.13026 +109.029 2.70143 +111.045 6.24441 +119.05 36.92927 +120.058 10.11862 +121.029 5.84602 +123.044 4.40466 +131.063 2.28962 +135.044 100 +136.05 12.89615 +141.066 4.73814 +145.06 8.42659 +147.04 1.20524 +151.035 1.49284 +153.066 3.31916 +155.082 5.42972 +157.063 1.77216 +159.078 3.09087 +161.089 1.37489 +165.068 18.16473 +169.064 1.41159 +171.044 1.35788 +173.073 2.79543 +183.079 17.41943 +187.074 2.56714 +193.066 7.12847 +201.09 2.30304 +211.078 8.75559 +212.084 0.92502 +229.087 18.65936 +230.091 1.04454 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759079999969 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +81.034 100 +136.062 1.8811 +148.062 11.49559 +173.071 2.2958 +188.096 5.69305 +216.089 11.44582 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +55.02 1.4414 +67.018 1.07537 +77.039 15.59628 +79.055 6.75271 +95.051 2.68456 +107.049 100 +108.052 2.86009 +123.043 1.46257 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.039 26.46401 +79.055 6.32991 +92.026 4.32722 +95.051 5.52526 +105.04 3.37059 +107.049 1.33214 +120.024 1.80599 +135.045 100 + +# SampleName = Syringaldehyde +# InChI = InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 +# InChIKey = KCDXJAYRVLXPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000000001100000000000110011010011010100101101111000000000000000000000000000 +41.04 1.55733 +55.021 6.32665 +65.04 33.22951 +67.055 17.84115 +77.041 100 +80.028 4.21452 +93.037 4.22426 +95.054 55.14892 +97.034 8.75024 +105.048 4.96399 +123.044 2.23866 +125.026 21.20887 +140.052 14.08409 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2717040000043 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.051 3.32219 +147.062 6.1093 +255.089 0.63483 +273.076 100 +309.121 1.37276 +315.089 3.19984 +339.09 0.75995 +383.125 1.16476 +401.137 2.69005 +417.126 3.37113 +419.14 9.16803 +435.136 9.84502 +581.191 3.58728 + +# SampleName = Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +# InChIKey = DCXYFEDJOCDNAF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781159999522 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +43.019 5.48544 +44.05 6.51919 +45.043 1.5925 +46.03 6.8313 +60.045 2.45269 +70.03 14.04321 +71.015 0.42933 +74.024 100 +79.056 0.44608 +87.056 4.5476 +88.04 1.31389 +91.055 1.04593 +98.027 0.59376 +99.01 1.30171 +105.071 1.64883 +116.036 1.12358 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +39.024 26.86853 +41.04 97.38876 +43.02 4.49993 +43.055 5.01748 +45.035 7.71945 +51.025 1.91558 +53.042 7.76314 +55.057 100 +56.051 2.03656 +57.035 1.40476 +58.043 1.03509 +59.05 1.31066 +62.93 0.88386 +65.04 1.65009 +67.057 11.90348 +68.051 5.52158 +69.071 40.98669 +70.067 1.99288 +71.05 1.85845 +72.081 0.92082 +73.066 16.83694 +77.039 33.14962 +79.055 22.6677 +80.052 1.89206 +81.058 2.50706 +95.051 6.3315 +96.083 1.52574 +105.046 1.71394 + +# SampleName = Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +# InChIKey = DCXYFEDJOCDNAF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781159999522 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +37.029 1.04832 +42.034 2.66845 +43.019 30.13438 +44.05 25.87439 +45.043 4.84132 +46.03 14.58115 +53.004 3.80253 +55.02 1.18174 +55.055 0.80053 +60.046 6.48051 +65.042 1.57248 +70.03 27.42781 +71.013 1.68684 +74.024 100 +77.039 4.49824 +79.056 2.22053 +87.058 1.3914 +88.04 0.95302 +91.055 3.98361 +99.012 1.50577 +103.056 0.75288 +105.071 2.18241 +115.055 0.70523 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.275591999985 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.051 25.55826 +61.012 4.74891 +74.06 2.48884 +102.056 16.95451 +104.054 100 +133.033 66.80047 +150.058 42.39102 + +# SampleName = Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +# InChIKey = DCXYFEDJOCDNAF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781159999522 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +43.019 1.39114 +44.05 2.95856 +46.03 4.18047 +60.045 1.05129 +70.03 6.2619 +74.024 100 +87.056 32.64282 +88.041 9.13866 +98.026 0.91662 +99.01 0.89123 +105.073 1.63299 +116.036 9.10693 +133.063 4.33207 + +# SampleName = Ononin +# InChI = InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +# InChIKey = MGJLSBDCWOSMHL-MIUGBVLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782839999945 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +269.081 100 +431.134 69.15754 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +39.024 4.30318 +41.04 28.75518 +43.02 1.39258 +43.055 1.66472 +45.034 0.978 +55.056 31.82524 +67.056 9.07835 +68.051 3.98427 +69.071 100 +70.067 2.30679 +71.05 2.89146 +72.082 1.23525 +73.066 23.08706 +77.039 7.53481 +79.055 40.15095 +81.059 1.6881 +86.097 1.80291 +95.05 1.87095 +96.083 7.14574 +97.067 4.80918 +114.093 2.41522 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +53.036 1.73989 +55.015 2.97452 +57.067 1.27768 +65.037 8.34446 +67.017 7.23638 +68.996 39.0949 +70.062 1.16257 +77.037 10.1406 +78.045 0.89367 +79.054 8.68102 +81.033 4.93937 +83.013 1.80756 +89.036 1.07733 +91.052 4.95079 +93.034 8.34974 +94.041 0.96837 +95.047 3.31019 +97.028 3.83304 +103.053 2.32162 +105.039 10.17575 +106.043 1.54569 +107.049 15.32513 +108.023 3.84886 +109.027 6.45694 +111.043 7.86028 +115.053 17.60984 +116.058 1.33831 +117.065 3.19508 +119.051 9.10369 +121.03 73.81371 +122.034 2.22056 +123.042 1.65554 +125.023 1.83216 +127.049 7.17223 +128.06 23.21617 +129.064 9.88577 +131.049 6.55097 +132.053 1.0123 +133.029 2.12127 +134.032 1.06063 +135.046 2.12478 +136.014 3.2065 +137.022 12.52197 +139.054 7.8717 +140.059 0.8768 +141.069 2.73023 +143.049 4.25308 +144.055 1.05097 +145.061 7.66344 +147.044 9.05097 +151.042 1.20387 +153.018 100 +154.022 3.17838 +155.059 6.76626 +156.06 1.07645 +157.066 21.18629 +158.066 1.18893 +160.053 1.70475 +161.055 3.8761 +163.041 2.21441 +165.02 5.92794 +166.03 0.93937 +167.051 2.03954 +168.059 2.44376 +171.047 6.7522 +183.041 1.50439 +184.055 4.07206 +185.063 4.4587 +187.041 1.35149 +188.051 0.93409 +195.05 1.32601 +197.058 0.87654 +201.058 1.55185 +203.037 1.05185 +212.053 0.95782 +213.059 13.55888 +216.044 2.52636 +229.052 10.9754 +230.056 0.92091 +241.052 1.79613 +257.053 1.77065 +258.048 1.85149 +269.043 1.2891 +285.041 1.2232 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +41.04 2.18653 +55.056 2.51182 +67.056 2.43456 +68.051 3.59949 +69.071 100 +71.05 1.60305 +72.081 1.02567 +73.066 16.48691 +79.055 37.29911 +84.082 1.32046 +86.098 2.10724 +96.083 26.21296 +97.067 30.68259 +114.093 88.24193 +115.077 7.57205 +132.103 14.30343 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759079999969 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +51.027 1.16769 +53.039 58.06033 +67.028 0.97308 +81.034 100 +92.028 1.52449 +93.032 0.42167 +94.043 1.16769 +119.035 5.90334 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737680000046 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +84.044 97.88381 +102.056 75.29029 +130.049 100 +131.032 2.02123 +148.059 74.81128 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +137.011 7.43329 +145.017 1.65227 +153.06 0.89496 +157.057 1.10292 +171.076 0.8992 +181.063 2.49301 +199.075 14.41762 +227.072 9.91953 +237.06 3.90343 +255.065 100 +256.077 8.1025 + +# SampleName = Cysteine +# InChI = InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) +# InChIKey = XUJNEKJLAYXESH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754640000028 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000001101000101000010000000010000001100000000011001000010000001100000000100101111111010010000000000000000000000000000 +58.996 11.29763 +76.022 100 +86.99 35.1259 +88.04 0.83328 +105.001 47.96933 +122.029 34.85418 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745280000106 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.067 93.47925 +116.075 100 + +# SampleName = 4-methoxy-1H-indole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3 +# InChIKey = GDVCEQRAPMIJBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5454719999988811 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07115 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +148.075 6.92132 +161.047 5.74991 +176.07 100 + +# SampleName = 4-methoxy-1H-indole-3-carbaldehyde +# InChI = InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3 +# InChIKey = GDVCEQRAPMIJBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5454719999988811 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07115 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000001001100010001000000110000000110011100000000010000011000101110101101111111000000000000000000000000000 +89.038 4.53057 +91.054 3.7657 +103.049 2.50965 +104.05 33.98172 +105.057 13.5013 +116.049 4.34241 +117.057 10.25854 +118.065 5.2539 +131.035 8.5944 +132.043 11.27022 +133.051 14.90152 +143.04 2.03558 +146.06 4.19334 +159.031 6.32667 +160.039 100 +161.047 16.17467 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +137.059 100 +154.085 95.35457 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736079999629 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +55.057 0.46303 +58.068 10.01344 +70.068 0.42309 +72.082 100 +75.093 1.85409 +84.084 13.87742 +91.057 3.32701 +112.115 20.0514 +117.061 0.79557 +118.07 10.05259 +129.142 1.67023 + +# SampleName = N-Acetylindole +# InChI = InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 +# InChIKey = UUCUQJHYUPXDHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799079999868 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000010001000010001000010100001000110010000000000010000001000101000101010111111000000000000000000000000000 +43.018 21.94123 +91.054 4.61113 +117.058 0.84917 +118.067 100 +160.076 4.19468 + +# SampleName = N-Acetylindole +# InChI = InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 +# InChIKey = UUCUQJHYUPXDHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799079999868 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000010001000010001000010100001000110010000000000010000001000101000101010111111000000000000000000000000000 +43.019 5.20875 +118.067 77.53247 +160.076 100 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799719999921 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +51.025 1.58014 +53.04 0.90389 +55.019 2.00208 +65.039 2.14495 +77.038 100 +78.045 0.92103 +79.053 0.60481 +91.054 66.5057 +93.07 42.4303 +94.041 1.01056 +95.05 22.86958 +102.047 2.13733 +103.054 85.93022 +105.046 6.38817 +119.049 0.56291 +121.065 59.41843 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799719999921 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +77.039 2.02355 +91.054 3.96823 +93.07 11.04054 +95.049 0.56338 +103.054 5.48934 +121.065 100 + +# SampleName = 3-ACETYLINDOLE +# InChI = InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 +# InChIKey = VUIMBZIZZFSQEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799079999868 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000100000000110010000000000010000001000101110101000111111000000000000000000000000000 +43.019 59.50484 +118.067 96.50495 +160.078 100 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748639999816 +# MSLevel = MS2 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +41.039 0.46032 +42.037 0.1918 +43.056 0.54038 +46.031 0.50869 +47.993 1.07575 +55.021 1.54441 +55.057 2.0948 +57.072 0.89729 +58.997 1.29591 +59.052 0.26685 +62.931 0.2852 +64.932 0.1968 +67.057 0.69215 +69.073 1.77958 +70.031 0.19013 +73.029 3.39071 +74.017 100 +75.018 0.75553 +76.023 4.82338 +77.042 0.15678 +78.97 0.7622 +79.057 0.51036 +81.071 0.33857 +83.087 0.3836 +84.962 3.49244 +86.992 2.06478 +88.04 0.43697 +91.057 0.42863 +92.018 2.852 +93.073 0.4353 +95.087 0.28687 +97.104 0.12175 +102.985 0.52537 +105.003 2.50509 +105.98 0.33523 +107.089 0.11675 +107.996 0.1968 +120.012 22.92104 +121.016 0.22516 +122.028 2.74692 +151.986 0.45032 + +# SampleName = 3-FORMYLINDOLE +# InChI = InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +# InChIKey = OLNJUISKUQQNIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798439999815 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000000000000110010000000000010000001000101100101000011111000000000000000000000000000 +39.024 0.44634 +41.039 0.50234 +51.024 0.85476 +63.023 1.37434 +64.031 0.41876 +65.04 37.53188 +77.038 0.21714 +78.036 0.4696 +89.041 9.61519 +90.048 19.6836 +91.056 100 +116.052 0.72207 +117.06 26.57338 +118.069 3.97739 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781799999859 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +84.045 27.70433 +101.073 8.52547 +102.058 1.46432 +130.05 100 +147.078 25.90428 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +254.856 1.21759 +255.065 100 +256.079 8.3978 + +# SampleName = Naringenin chalcone +# InChI = InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +# InChIKey = YQHMWTPYORBCMF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000110011110001010100101001111000000000000000000000000000 +63.025 30.6686 +65.004 54.76018 +68.999 2.60102 +83.012 10.62137 +93.035 10.68314 +107.016 8.82267 +108.024 1.39971 +115.057 1.58176 +117.035 13.67733 +119.05 100 +143.051 3.17951 +145.031 3.28379 +151.003 1.38554 +187.035 1.39099 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2717560000228 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +64.999 1.12468 +65.035 2.53442 +89.035 1.02133 +93.031 13.47101 +114.045 1.3025 +115.053 82.23773 +116.024 2.81753 +117.032 46.18964 +119.048 19.6432 +129.069 0.84681 +130.039 0.79833 +139.054 2.10781 +141.034 4.49292 +142.041 1.98371 +143.05 100 +152.065 0.94687 +156.059 3.08319 +157.066 2.78263 +167.05 4.08571 +169.065 1.99729 +180.056 7.18829 +181.063 3.20535 +182.069 1.14078 +183.042 2.51115 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2717040000043 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +71.047 0.99587 +85.028 3.38757 +129.052 7.61136 +147.063 7.72206 +153.016 3.29821 +273.076 100 +297.07 0.69579 +315.089 2.94078 +339.093 1.68712 +383.123 1.84449 +401.133 1.12923 +417.123 1.60043 +419.139 1.18698 +435.135 2.42731 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736079999629 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +42.036 0.71353 +55.057 3.82576 +56.053 0.58022 +58.068 13.77429 +65.041 0.70967 +70.067 1.35462 +72.082 100 +84.084 33.47871 +90.048 0.36139 +91.056 14.45545 +112.115 4.62482 +117.061 3.56917 +118.07 3.59383 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745920000017 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +44.051 0.40346 +53.042 0.59814 +55.057 63.04527 +57.06 3.71575 +59.051 1.51081 +72.082 100 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799719999921 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +121.065 100 +138.091 51.02288 + +# SampleName = Indole-3-carbinol +# InChI = InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 +# InChIKey = IVYPNXXAYMYVSP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000110000001100001100010001000100100000000110011000010000011100001000101101011100011111000000000000000000000000000 +50.017 0.42486 +51.024 13.97785 +53.04 0.52404 +63.023 0.26251 +75.023 0.90078 +77.038 100 +78.036 0.43075 +91.05 0.23403 +95.05 12.98803 +101.041 0.7584 +102.048 4.57527 +103.056 19.45554 +104.05 0.31292 +105.045 4.37855 +119.049 0.21145 +128.05 2.55178 +129.047 0.67362 +130.063 8.49328 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781799999859 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +41.04 2.58777 +56.051 15.50778 +74.024 0.58909 +84.045 100 +85.029 2.00809 +102.058 1.46219 +130.051 1.95827 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +53.039 2.97956 +55.018 7.68963 +65.038 37.91067 +68.997 5.57305 +77.038 3.78955 +78.046 3.13702 +81.034 18.45572 +89.039 3.56397 +91.055 69.40197 +92.058 2.04845 +93.034 1.34852 +103.055 2.60712 +105.035 7.56094 +106.042 6.07721 +107.049 1.5246 +109.028 3.57608 +115.054 13.15821 +116.06 1.68812 +118.042 3.99394 +119.05 7.98789 +121.029 5.89402 +127.053 9.15519 +128.06 44.52688 +129.067 8.14837 +131.048 10.37396 +134.036 3.20363 +137.024 33.88342 +139.055 1.53974 +141.071 9.62755 +142.077 1.49008 +143.086 2.08478 +144.057 2.64951 +145.064 5.59879 +147.044 3.62604 +150.047 1.55185 +151.055 11.54126 +152.062 100 +153.07 33.42922 +154.076 2.50265 +155.059 9.70174 +156.06 2.04693 +157.067 4.6162 +163.059 2.27858 +165.075 2.50871 +168.062 2.22256 +169.07 11.10977 +170.077 3.19001 +171.084 3.12036 +179.067 2.83573 +180.064 1.20212 +181.072 38.59198 +182.078 4.82362 +184.059 6.7888 +197.066 12.93414 +198.073 4.18471 +199.082 4.19076 +209.07 1.39864 +237.061 1.48569 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +107.051 0.82956 +119.05 1.5 +121.065 1.8933 +123.044 1.14731 +147.044 22.49764 +153.018 100 +154.022 1.29226 +171.034 3.77101 +179.039 1.517 +273.076 22.78565 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.024 12.32387 +65.003 16.38063 +83.012 11.87312 +93.034 9.28214 +95.014 1.20534 +96.022 1.10751 +107.016 65.47579 +108.024 3.75292 +109.031 8.18364 +120.022 1.08781 +121.029 52.02003 +124.016 2.3596 +125.024 1.83539 +133.03 1.04741 +135.042 1.55927 +136.017 1.39332 +139.042 7.19533 +145.032 1.44908 +147.042 1.58865 +148.019 1.4414 +149.025 9.55259 +151.004 100 +152.012 1.75292 +159.047 3.32554 +161.027 4.61436 +163.023 8.2571 +164.014 6.41068 +169.013 4.43072 +173.058 1.20768 +175.038 2.13122 +177.055 1.31987 +178.997 10.31719 +183.045 2.07446 +185.057 1.29316 +187.038 3.27312 +193.01 2.20134 +199.035 1.48247 +201.051 3.59599 +203.031 1.71052 +205.046 1.45576 +211.038 3.11619 +227.037 4.37396 +229.051 2.67346 +243.035 3.18865 +245.05 4.5409 +255.032 1.91419 +273.043 1.31786 +301.04 2.08748 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2717560000228 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +93.031 1.78579 +115.053 14.32241 +117.032 13.40984 +119.048 8.06557 +141.07 2.98798 +143.049 100 +145.029 1.48634 +156.058 2.87978 +157.066 4.34044 +159.081 4.22404 +167.05 1.79399 +180.056 2.85792 +181.064 6.2623 +182.071 5.88525 +183.075 3.64863 +184.051 1.64645 +185.057 8.03279 + +# SampleName = Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-DZGCQCFKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778320000566 +# MSLevel = MS2 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +55.019 1.03148 +57.034 10.22295 +69.033 2.14885 +80.023 1.11148 +81.031 5.95934 +83.01 7.76393 +93.033 6.54885 +95.047 12.88524 +97.028 20.74098 +99.045 1.70295 +105.036 2.97246 +107.051 2.33115 +108.022 9.10164 +109.03 100 +111.045 1.51016 +113.061 0.93574 +117.034 2.91803 +119.049 1.13115 +120.02 1.08852 +121.028 18.12459 +122.036 14.64262 +123.043 89.83606 +124.014 1.0177 +125.022 34.4 +131.048 1.7882 +133.028 2.64459 +135.044 9.65246 +137.024 26.63606 +138.031 5.62426 +139.04 12.71476 +143.049 1.5718 +145.029 8.74098 +146.038 6.31016 +147.045 3.0118 +149.024 12.26885 +150.031 8.72787 +151.039 23.86229 +157.066 2.76066 +158.038 1.80525 +159.045 14.80656 +160.053 7.67213 +161.06 13.38361 +162.032 4.71803 +163.04 5.20787 +164.012 11.73115 +165.018 4.72787 +167.035 1.55213 +173.058 7.06885 +174.032 2.69967 +175.07 9.74426 +177.052 2.80197 +179.032 1.59541 +183.044 1.11934 +184.049 1.04262 +185.056 3.7377 +187.036 10.87213 +188.043 8.34754 +199.068 2.06557 +201.05 5.06885 +202.057 4.23148 +203.064 14.01967 +205.045 4.60656 +212.044 2.20131 +221.078 7.65902 +227.07 1.99541 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +65.039 6.07065 +79.055 1.27733 +81.07 2.06632 +91.054 100 +94.041 0.50078 +109.065 2.02897 +119.048 27.40791 +137.059 13.76428 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +271.06 100 +272.075 2.57998 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +183.092 100 +183.201 1.82477 +184.105 1.23842 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2717560000228 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +158.979 1.50258 +185.061 1.57759 +227.068 100 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2771999999759 +# MSLevel = MS2 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +253.046 100 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2717040000043 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +57.035 1.44809 +71.05 9.89779 +85.031 11.73211 +119.049 1.54115 +121.064 2.01183 +123.044 1.02743 +147.044 19.40828 +153.019 100 +165.023 1.09898 +171.033 3.65089 +179.038 1.53685 +195.033 2.89026 +219.03 1.56428 +273.076 24.07746 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.024 71.37554 +65.003 100 +67.019 1.7425 +83.012 31.44554 +93.033 45.22219 +95.014 3.59847 +96.021 4.23905 +107.016 52.95365 +108.024 14.54025 +109.031 15.44172 +115.057 1.59084 +117.034 3.92937 +119.015 2.52095 +120.023 2.58034 +121.03 53.29303 +124.016 2.47958 +130.042 1.6672 +131.05 2.25899 +132.022 2.52413 +133.029 11.00859 +134.037 1.53251 +135.045 5.19673 +137.025 1.9334 +139.041 13.16152 +143.052 1.96203 +145.032 3.64089 +146.038 1.50811 +147.044 2.64609 +148.019 3.25909 +149.026 5.45127 +151.005 24.1489 +155.053 1.76371 +157.034 1.55054 +158.04 3.69817 +159.048 5.73231 +161.027 9.06777 +162.035 1.49857 +163.009 4.59964 +164.014 2.2802 +169.019 2.11793 +171.046 1.84855 +175.038 1.95885 +177.056 1.80295 +182.036 1.74992 +183.043 3.6165 +187.038 1.91643 +199.036 2.88154 +211.039 2.41065 +227.035 4.39389 +243.034 1.73931 + +# SampleName = Thebaine +# InChI = InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 +# InChIKey = FQXXSQDCDRQNQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795319999841 +# MSLevel = MS2 +# NumPeaks = 99 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001001100000010110000001001011110001000001110110101110001111000000011001011111111011011111111111000000000000000000000000000 +30 1.09864 +31 0.14285 +42 0.18957 +43 0.85935 +44 2.44141 +55 0.12646 +56 1.20506 +57 0.24498 +58 100 +59 0.16789 +152 0.4812 +153 0.21636 +165 1.48228 +166 0.37216 +167 1.16662 +169 0.20102 +176 0.31016 +177 3.19515 +178 1.99752 +179 0.75836 +180 1.07894 +181 0.75594 +182 0.40359 +183 0.25714 +184 0.30837 +189 2.0617 +190 1.81276 +191 1.66312 +192 0.46731 +193 2.06014 +194 1.35708 +195 6.51441 +196 0.70349 +197 1.39009 +198 0.27219 +199 0.16568 +201 0.19381 +202 0.75693 +203 0.98833 +204 0.1233 +205 3.31238 +206 3.34669 +207 1.34784 +208 0.66018 +209 2.70067 +210 1.71722 +211 1.13542 +212 1.26581 +213 0.32239 +216 0.17187 +217 2.29441 +218 8.55962 +219 1.33605 +220 0.73338 +221 10.19823 +222 1.79316 +223 5.3116 +224 1.45766 +225 1.81535 +226 0.39375 +227 0.94045 +228 0.14551 +231 0.25637 +232 0.44928 +233 1.81438 +234 5.54588 +235 2.32413 +236 4.95722 +237 2.17202 +238 1.39238 +239 4.21856 +240 2.13776 +241 0.40885 +242 0.12246 +246 0.13605 +247 0.13964 +248 1.08052 +249 3.18175 +250 1.20439 +251 29.93221 +252 0.66511 +253 0.9958 +254 1.71545 +255 2.24287 +256 0.1476 +263 0.16971 +264 0.61606 +265 1.3972 +266 6.32187 +267 0.33602 +268 0.62834 +269 0.29682 +280 0.95201 +281 2.50986 +282 0.80175 +296 0.74332 +297 0.84048 +312 2.24533 +313 0.11395 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +69 0.34957 +81 0.12262 +93 0.58637 +95 0.19505 +99 0.17092 +101 0.2225 +107 0.20448 +109 0.93856 +111 2.48246 +117 0.23572 +121 2.17983 +123 0.36919 +127 0.43215 +131 0.41694 +133 0.15235 +135 0.3977 +137 7.78675 +145 0.57962 +149 1.70769 +151 0.11158 +153 9.81828 +155 0.63085 +157 0.2579 +159 0.26069 +161 1.13662 +163 1.95063 +165 11.40045 +166 1.5921 +167 0.2185 +173 1.42856 +177 0.66803 +179 0.45917 +183 1.8405 +185 0.153 +187 1.50298 +189 0.27662 +191 1.08821 +193 0.39561 +194 0.13867 +195 1.1208 +201 6.69165 +205 0.77124 +207 0.16422 +211 0.54365 +213 1.02757 +215 0.67732 +217 0.22883 +218 0.17176 +219 1.67181 +221 0.45432 +223 0.13686 +228 0.46817 +229 21.43804 +231 0.17844 +232 0.14272 +233 0.17201 +235 0.18599 +239 0.5112 +241 0.14594 +243 0.15988 +245 0.16189 +247 3.07287 +257 12.64308 +258 0.14576 +274 3.18636 +275 0.89598 +285 6.41716 +303 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781799999859 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +56.051 1.18 +84.045 100 +85.029 1.05151 +101.074 5.45246 +102.056 4.2327 +130.051 52.22408 +147.078 2.22539 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +53.04 1.19678 +55.018 3.71807 +63.023 1.1404 +65.038 32.84768 +67.017 11.7597 +68.996 22.68685 +77.038 3.07852 +79.055 1.48344 +81.035 3.20908 +83.014 1.35156 +89.039 4.61873 +91.055 100 +92.059 1.6878 +93.034 1.38184 +95.014 2.47871 +97.03 3.36235 +103.056 6.29707 +105.037 2.88363 +106.042 1.08477 +107.049 13.50237 +108.022 1.61154 +109.029 1.72621 +111.009 2.30274 +115.054 54.22895 +116.06 4.65468 +117.069 5.47209 +118.041 2.64901 +119.05 15.55724 +121.028 19.26206 +125.024 1.18884 +127.053 6.93661 +128.061 8.01892 +129.068 3.70104 +131.049 12.00757 +135.044 5.15989 +137.024 2.37465 +139.055 3.98297 +140.063 1.85676 +141.071 38.29707 +142.075 1.34475 +144.057 7.24125 +145.062 8.44844 +147.044 4.2649 +149.024 6.25544 +150.036 4.47493 +151.055 4.39546 +152.062 7.09366 +153.019 62.44087 +154.025 1.1877 +155.054 12.83255 +157.067 2.40303 +159.052 4.24409 +163.045 3.44182 +165.023 1.53586 +168.062 9.15232 +169.07 18.28382 +170.075 1.11485 +171.05 2.45222 +172.057 1.52261 +173.065 1.73756 +179.06 2.79659 +181.072 1.18448 +183.051 2.16083 +185.068 1.71372 +187.067 2.64333 +191.042 1.00473 +197.066 13.27152 +200.053 4.03406 +201.06 0.93037 +213.062 3.77294 +215.077 3.1334 +253.058 1.55724 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2728319999555 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +58.066 6.54507 +72.081 5.55202 +84.081 16.65058 +112.113 100 +129.14 41.86925 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +151.006 3.21794 +178.998 4.03498 +301.029 100 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +39.023 3.35044 +41.039 2.27028 +51.024 3.33966 +53.041 1.2203 +55.02 0.63387 +63.023 5.29085 +64.028 0.22638 +65.039 100 +66.046 0.89043 +75.023 0.41395 +77.039 1.29361 +79.054 1.20305 +89.036 0.97452 +91.054 46.34988 +94.042 0.79772 +110.036 0.43551 + +# SampleName = 3-ACETYLINDOLE +# InChI = InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 +# InChIKey = VUIMBZIZZFSQEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799079999868 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000100000000110010000000000010000001000101110101000111111000000000000000000000000000 +118.066 0.97166 +160.076 100 + +# SampleName = Indole-3-carbinol +# InChI = InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 +# InChIKey = IVYPNXXAYMYVSP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000110000001100001100010001000100100000000110011000010000011100001000101101011100011111000000000000000000000000000 +51.027 0.98058 +77.038 58.19348 +95.05 9.25891 +101.04 0.43372 +102.045 3.03602 +103.056 66.56609 +104.046 0.56572 +105.047 2.92287 +128.048 9.78691 +129.047 0.73543 +130.063 100 + +# SampleName = 3-FORMYLINDOLE +# InChI = InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +# InChIKey = OLNJUISKUQQNIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798439999815 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000000000000110010000000000010000001000101100101000011111000000000000000000000000000 +91.056 33.14704 +117.059 8.58375 +118.069 100 +145.05 1.42146 +146.063 3.19438 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +115.059 9.12179 +142.071 6.2792 +156.088 1.09031 +167.072 1.34466 +168.077 5.66032 +182.095 3.94615 +183.092 100 +183.198 1.12013 +184.103 2.39768 + +# SampleName = Naringenin chalcone +# InChI = InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +# InChIKey = YQHMWTPYORBCMF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000110011110001010100101001111000000000000000000000000000 +119.051 2.09924 +151.005 16.70409 +177.016 2.78401 +271.055 100 + +# SampleName = Naringenin chalcone +# InChI = InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +# InChIKey = YQHMWTPYORBCMF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000110011110001010100101001111000000000000000000000000000 +63.025 15.73178 +65.004 22.54616 +83.013 11.66958 +93.034 7.6346 +107.016 35.64626 +108.024 1.32459 +109.031 1.38484 +117.035 3.72206 +119.05 100 +121.029 1.60155 +133.03 1.08008 +137.025 1.3586 +143.052 4.41594 +145.031 4.20991 +151.004 23.45967 +161.061 3.90282 +165.019 2.48397 +177.017 3.24393 +185.057 2.93683 +187.036 8.86103 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +67.017 10.29898 +68.996 4.02046 +69.032 1.05429 +81.034 0.80134 +91.054 3.95751 +95.049 1.2498 +97.029 2.18057 +107.048 1.83438 +111.007 2.0653 +119.048 19.56334 +121.06 1.07396 +123.042 2.36153 +125.022 2.89614 +147.044 13.77262 +153.018 100 +154.022 1.70063 +171.034 1.95909 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.016 7.56023 +121.029 17.63081 +125.023 1.03069 +149.026 1.95028 +151.004 100 +163.019 2.02854 +169.013 1.60503 +178.996 64.76907 +193.01 2.91392 +229.052 4.12153 +245.049 2.04542 +257.048 2.3876 +273.044 8.95658 +301.035 76.6457 + +# SampleName = N-Acetylindole +# InChI = InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 +# InChIKey = UUCUQJHYUPXDHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799079999868 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000010001000010001000010100001000110010000000000010000001000101000101010111111000000000000000000000000000 +43.018 56.24508 +65.039 1.12611 +91.055 79.6331 +117.057 10.75256 +118.067 100 + +# SampleName = Thebaine +# InChI = InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 +# InChIKey = FQXXSQDCDRQNQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795319999841 +# MSLevel = MS2 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001001100000010110000001001011110001000001110110101110001111000000011001011111111011011111111111000000000000000000000000000 +30 0.15396 +32 0.13171 +43 0.12253 +44 0.82522 +56 0.18268 +57 0.13499 +58 100 +177 0.16466 +178 0.13137 +193 0.16578 +195 0.34596 +203 0.15935 +205 0.12809 +206 0.14367 +207 0.17452 +209 0.19863 +213 0.23718 +217 0.22594 +218 1.85443 +219 0.30021 +220 0.17193 +221 6.65213 +222 0.37584 +223 4.77561 +224 0.40135 +225 0.1589 +227 0.20344 +231 0.15495 +232 0.27083 +234 0.97246 +235 0.18457 +236 0.14367 +237 3.73068 +238 0.2726 +239 0.221 +240 0.26032 +241 0.1379 +248 0.21709 +249 21.82481 +250 2.23117 +251 4.83704 +252 0.71853 +253 0.78413 +254 0.78277 +255 7.09544 +256 0.41734 +263 0.20096 +265 0.38962 +266 24.97373 +267 0.62128 +269 1.8022 +280 2.26329 +281 18.61207 +282 1.33331 +283 0.43985 +297 0.43889 +312 63.36827 +313 1.77901 + +# SampleName = Thebaine +# InChI = InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 +# InChIKey = FQXXSQDCDRQNQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795319999841 +# MSLevel = MS2 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001001100000010110000001001011110001000001110110101110001111000000011001011111111011011111111111000000000000000000000000000 +30 0.93131 +31 0.17228 +42 0.13409 +43 0.40369 +44 2.11631 +45 0.11183 +56 0.62078 +57 0.17986 +58 100 +59 0.10375 +126 0.10922 +152 0.1789 +153 0.17695 +165 0.71455 +166 0.15401 +167 1.17529 +168 0.17288 +177 2.32105 +178 1.05323 +179 0.57727 +180 0.57072 +181 0.85723 +182 0.1962 +183 0.13959 +184 0.12856 +185 0.17005 +189 1.07087 +190 0.8809 +191 1.28405 +192 0.4367 +193 2.62015 +194 0.87737 +195 7.17101 +196 0.54769 +197 1.05519 +198 0.1304 +199 0.21146 +201 0.2808 +202 0.41566 +203 1.532 +204 0.11588 +205 1.91682 +206 2.18019 +207 1.23648 +208 0.45505 +209 2.43819 +210 1.42917 +211 0.52334 +212 1.24824 +213 0.42666 +216 0.13917 +217 2.26381 +218 11.75696 +219 1.53858 +220 0.93032 +221 17.9447 +222 1.54941 +223 7.95981 +224 2.35463 +225 2.27932 +226 0.42261 +227 1.53614 +228 0.32441 +231 0.49282 +232 0.8219 +233 1.18703 +234 7.18627 +235 2.88799 +236 2.19871 +237 4.5963 +238 1.27212 +239 4.03075 +240 1.9241 +241 0.91964 +246 0.17409 +247 0.15485 +248 1.47899 +249 12.24603 +250 2.32604 +251 40.32409 +252 1.37252 +253 2.32513 +254 3.48004 +255 6.8027 +256 0.5853 +263 0.31241 +264 0.54598 +265 1.10406 +266 18.74492 +267 0.9723 +268 0.63869 +269 0.82234 +270 0.12214 +279 0.16363 +280 1.58598 +281 9.50025 +282 1.07303 +283 0.19597 +296 0.78319 +297 2.03486 +298 0.14284 +312 11.01383 +313 1.33361 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +91.054 14.92033 +109.063 1.37922 +119.048 16.92793 +137.059 100 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736079999629 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +58.067 3.47317 +72.082 90.53473 +75.093 16.22229 +84.084 1.1092 +112.115 21.78035 +118.07 8.24443 +129.141 42.50463 +146.063 15.35064 +146.168 100 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736079999629 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +39.025 0.62967 +41.041 1.65094 +42.036 5.34665 +43.045 0.72535 +44.052 1.48629 +53.042 0.7743 +55.057 16.70301 +56.052 2.61659 +58.068 18.7678 +65.041 9.43841 +70.068 1.91572 +72.082 100 +84.084 45.83927 +89.042 2.51647 +90.048 4.42551 +91.057 25.59852 +112.116 0.6853 +117.061 6.80847 +118.07 1.0413 + +# SampleName = N-Acetylindole +# InChI = InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 +# InChIKey = UUCUQJHYUPXDHN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799079999868 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000010001000010001000010100001000110010000000000010000001000101000101010111111000000000000000000000000000 +43.018 45.75224 +63.021 0.20774 +65.04 10.41439 +89.04 1.01137 +90.046 2.47649 +91.054 100 +92.05 0.25148 +116.05 0.18041 +117.057 13.64531 +118.067 18.26482 +144.038 0.16401 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +41.04 0.67041 +53.04 0.57918 +63.024 1.18738 +65.039 49.75257 +77.038 0.56259 +79.054 1.78038 +81.07 0.90678 +91.054 100 +94.042 1.01598 +119.048 3.53036 +137.056 0.47689 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745920000017 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +37.007 0.53489 +38.013 0.57604 +39.024 22.60533 +41.04 9.08492 +42.035 67.19881 +43.019 6.66557 +44.051 6.68203 +44.997 5.00329 +45.035 12.0474 +53.042 12.31896 +55.057 52.21363 +56.052 100 +57.06 94.70046 +58.067 2.36998 +59.051 3.34101 +69.034 0.2551 +72.084 3.15997 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +103.054 1.14371 +117.057 3.55995 +130.063 2.28271 +132.077 0.86014 +133.062 6.96124 +145.049 13.33883 +146.055 0.58364 +147.065 0.53729 +160.075 100 +161.079 3.03916 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2717040000043 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +69.034 0.54026 +71.05 13.25273 +75.044 1.10736 +85.031 19.71831 +111.046 0.92134 +121.064 2.74515 +127.035 0.69971 +129.054 7.16715 +147.048 7.4143 +153.018 84.50704 +171.033 4.1908 +179.039 3.54239 +195.034 5.09434 +219.03 1.92665 +231.067 0.97874 +245.056 0.63779 +263.056 1.55461 +273.076 100 +285.071 1.66543 +297.073 0.9123 +315.089 0.64656 +339.089 1.249 + +# SampleName = Naringenin chalcone +# InChI = InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +# InChIKey = YQHMWTPYORBCMF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000110011110001010100101001111000000000000000000000000000 +65.004 0.90224 +83.013 1.81369 +93.035 8.07988 +107.016 17.96138 +119.05 47.5971 +125.024 1.86417 +145.031 1.71824 +151.002 100 +165.02 6.76322 +169.012 2.26136 +177.017 13.79197 +185.058 2.05289 +187.038 1.99803 +227.071 5.17775 +271.061 38.25982 + +# SampleName = Nicotianamine +# InChI = InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 +# InChIKey = KRGPXXHMOXVMMM-CIUDSAMLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2706079999989 +# MSLevel = MS2 +# NumPeaks = 52 +# MolecularFingerPrint = 000000010010000000000000000000000000000000000000000011000000000000000000001000010101110001100010000100010000001100000100111001011010000111110100011101101111111010011000000000000000000000000000 +55 0.60894 +68 4.81376 +71 22.02863 +84 0.51116 +86 1.09788 +96 4.66708 +99 16.52591 +100 7.05841 +111 4.88488 +114 0.78674 +117 25.07334 +118 3.34696 +139 2.12019 +140 12.95671 +150 0.25336 +156 1.09343 +157 8.71189 +158 0.33336 +165 1.62237 +167 6.43613 +171 1.53347 +182 100 +184 10.37426 +186 46.24411 +187 7.7918 +197 0.25336 +199 5.85385 +200 39.80799 +201 26.03343 +202 7.64068 +212 38.31007 +213 8.83634 +214 2.42244 +218 5.64495 +222 0.40004 +224 1.52458 +230 2.00907 +238 2.48911 +239 9.69419 +240 12.14775 +241 11.01431 +251 2.69357 +255 4.46262 +256 2.56023 +257 0.39559 +258 18.98836 +267 2.84025 +277 1.87128 +284 58.15185 +285 2.94248 +302 9.74753 +303 1.0312 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2715599999924 +# MSLevel = MS2 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +27 0.64627 +28 0.57577 +30 1.21469 +32 0.45386 +36 0.40686 +37 1.4027 +40 0.39951 +41 0.16304 +42 37.31328 +43 0.3011 +44 0.29229 +45 4.29623 +46 0.70796 +48 0.60808 +52 0.43036 +53 0.37454 +54 2.38826 +55 0.36573 +56 2.35301 +57 1.43942 +58 0.45533 +59 0.27173 +62 0.1836 +66 0.54639 +67 1.35129 +68 0.83721 +69 20.44857 +70 3.47517 +72 2.31188 +73 4.42107 +74 0.19388 +81 1.74199 +82 0.29963 +83 29.63735 +84 2.3442 +88 0.17919 +89 1.33954 +92 0.38189 +93 1.70968 +95 0.9694 +97 2.77602 +98 1.43942 +104 0.2967 +108 1.24994 +109 9.77483 +110 36.34681 +111 2.09891 +112 1.02228 +113 2.37064 +114 0.31873 +115 0.28348 +118 0.40539 +119 0.90037 +120 1.0355 +121 1.0781 +122 3.57064 +123 8.82012 +124 2.06219 +126 0.85631 +127 0.17626 +128 0.29082 +131 1.20882 +132 0.23794 +135 2.68055 +136 1.69352 +137 0.37601 +138 100 +140 0.46267 +142 1.51727 +150 0.22032 +154 0.45826 +155 1.67443 +158 0.47736 +160 0.3437 +163 3.84384 +166 0.27173 +168 1.60539 +169 0.4612 +174 0.52583 +177 0.30551 +180 1.13685 +181 1.33367 +186 0.5978 +190 0.30845 +194 0.33048 +195 10.54448 +196 1.21469 +197 1.03697 +199 0.39951 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2771999999759 +# MSLevel = MS2 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65.032 0.9391 +89.066 2.48358 +91.045 34.73433 +104.055 2.62687 +105.064 1.04896 +116.052 2.11164 +117.06 10.50149 +123.068 0.86269 +127.078 1.32239 +132.043 46.19105 +133.051 66.02985 +135.03 40.99702 +141.09 1.61612 +143.073 2.60298 +152.084 2.00597 +153.04 4.06149 +154.063 1.44478 +155.071 3.59403 +159.066 2.22507 +160.037 3.74925 +167.069 6.55522 +168.075 4.52537 +169.082 17.04478 +179.065 2.86149 +180.07 26.87761 +181.077 6.59702 +182.049 6.51343 +183.056 6.61493 +185.07 1.19403 +195.054 31.0806 +196.059 31.07463 +197.066 21.06269 +207.052 3.85672 +208.058 85.37313 +209.066 36.28657 +210.038 4.57791 +211.046 4.69075 +213.06 1.08478 +223.045 85.49254 +224.052 77.13433 +225.061 24.4597 +226.032 2.08836 +251.037 5.33134 +252.045 11.43284 +253.051 100 + +# SampleName = 9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H +# InChIKey = AIFRHYZBTHREPW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2742559999881 +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000000000001110010000000000010000101100101100001000011101000000000000000000000000000 +63 0.22314 +65 0.61045 +75 0.1108 +77 0.41148 +78 0.15383 +89 2.18054 +90 0.25166 +91 0.45431 +101 0.31073 +102 0.20763 +113 0.2277 +114 1.33842 +115 100 +116 3.61912 +117 0.64562 +125 0.11612 +128 0.60498 +129 0.66029 +140 4.66949 +141 5.10308 +142 7.90076 +143 0.22792 +152 0.4281 +153 0.15851 +166 0.15361 +167 2.10209 +168 22.66734 +169 39.24208 +170 0.65214 + +# SampleName = Nicotianamine +# InChI = InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 +# InChIKey = KRGPXXHMOXVMMM-CIUDSAMLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2706079999989 +# MSLevel = MS2 +# NumPeaks = 41 +# MolecularFingerPrint = 000000010010000000000000000000000000000000000000000011000000000000000000001000010101110001100010000100010000001100000100111001011010000111110100011101101111111010011000000000000000000000000000 +57 0.86373 +70 0.80898 +71 1.29029 +99 0.92829 +100 0.76404 +101 0.5238 +117 2.49232 +122 0.15934 +128 0.75505 +129 0.66271 +140 2.65493 +151 0.23371 +157 0.51481 +165 0.14218 +182 10.47428 +183 1.01409 +184 1.24371 +186 4.3064 +197 0.20674 +200 4.43469 +201 3.34461 +202 0.21736 +212 10.47428 +213 1.0672 +214 0.29499 +218 0.12339 +223 0.29663 +230 0.18386 +231 0.2476 +240 8.85059 +241 1.12767 +256 0.79019 +258 3.03409 +259 0.38978 +267 0.20429 +274 0.92093 +283 0.55485 +284 100 +285 2.41714 +302 13.28855 +303 0.54913 + +# SampleName = Oxycodone +# InChI = InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +# InChIKey = BRUQQQPBMZOVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741519999795 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110011101011010110011001001110110101110001111001000011110011111111011111111111111000000000000000000000000000 +70 0.32603 +175 0.16675 +187 0.44146 +197 0.20056 +202 0.14568 +224 0.28714 +229 0.17038 +241 1.5185 +242 0.20644 +252 0.16615 +256 1.43132 +257 0.29563 +280 0.23171 +298 48.25797 +299 1.28619 +316 100 +317 0.8834 + +# SampleName = Sanguinarine +# InChI = InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 +# InChIKey = INVGWHRKADIJHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001001000000010100000001001110010001000100110000001111010000000000011010001110101011011111111111000000000000000000000000000 +26 0.19859 +34 0.20422 +40 0.11705 +41 0.1177 +42 0.27536 +47 0.1151 +52 0.3152 +63 0.14629 +75 0.23811 +76 0.16643 +77 0.12441 +94 0.14076 +98 0.10828 +101 0.15776 +118 0.11943 +120 0.32203 +121 0.1922 +130 0.1517 +131 0.10406 +138 0.20519 +144 0.20617 +153 0.14477 +162 0.13178 +164 0.14336 +165 0.23345 +175 0.12604 +176 0.3322 +177 0.87231 +178 0.52873 +179 0.81568 +180 0.21266 +181 0.62391 +188 0.60236 +189 7.46961 +190 1.96799 +191 1.12081 +192 0.13199 +194 0.15462 +197 0.17433 +200 0.10752 +201 1.80687 +202 1.8373 +203 3.37293 +204 3.00814 +205 2.58173 +206 0.48899 +207 0.53393 +213 0.13199 +214 1.50856 +215 7.81589 +216 24.61082 +217 10.52387 +218 33.42245 +219 3.38149 +220 1.26666 +221 0.24092 +224 0.25121 +226 0.83527 +227 1.65842 +228 3.87492 +229 1.57039 +230 1.02401 +231 3.86258 +232 4.38113 +233 10.32691 +234 1.14062 +235 0.54833 +240 0.43778 +241 0.2354 +242 0.35906 +243 0.69722 +244 29.09124 +245 5.24954 +246 54.18769 +247 16.1407 +248 8.18772 +249 0.26074 +251 0.16881 +256 1.65052 +257 3.01149 +258 2.03426 +259 9.82947 +260 5.41001 +261 11.37918 +262 1.38491 +263 0.25034 +267 0.16253 +270 0.20562 +272 4.36944 +273 6.1958 +274 100 +275 20.30548 +276 12.07412 +277 0.19447 +280 0.17422 +284 0.3282 +285 0.26767 +286 2.38011 +287 7.46755 +288 7.90349 +289 11.30772 +290 1.4777 +291 0.20519 +292 0.37855 +294 0.13015 +300 0.43258 +301 0.46279 +302 12.59257 +303 5.73333 +304 29.34819 +305 0.6041 +308 0.11153 +314 1.12568 +315 0.76792 +316 11.00431 +317 70.36499 +318 1.88148 +321 0.1347 +330 10.94324 +331 0.68108 +332 43.83446 +333 1.82106 +336 0.25327 +347 0.12333 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2771999999759 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +135.031 1.05401 +197.068 1.2365 +208.062 1.91489 +209.068 2.78723 +223.048 1.64403 +224.054 4.18331 +225.062 2.44926 +253.046 100 + +# SampleName = Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-DZGCQCFKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778320000566 +# MSLevel = MS2 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +81.031 1.57008 +83.011 1.62959 +95.049 4.21413 +97.029 10.48943 +108.022 1.16685 +109.031 72.80311 +121.028 7.84205 +122.036 1.70022 +123.043 30.76752 +125.022 66.0178 +135.044 5.37152 +137.024 35.02781 +138.031 2.34149 +139.04 11.14572 +145.03 2.08009 +146.037 2.12848 +147.045 1.33482 +149.024 16.86874 +150.031 1.82592 +151.039 37.08565 +159.047 5.54894 +160.053 3.95439 +161.061 20.23359 +162.033 6.52948 +163.041 3.34427 +164.012 10.35039 +165.019 21.2347 +166.026 3.48554 +167.034 11.17909 +173.06 2.03003 +174.034 2.17631 +175.042 11.37931 +177.052 1.84816 +179.031 36.35706 +180.04 1.66685 +185.059 2.7069 +186.065 1.75584 +187.036 19.90545 +188.044 16.06785 +199.07 2.91602 +201.066 4.00834 +202.057 12.42492 +203.065 78.64293 +205.044 66.3515 +212.044 2.4277 +217.08 7.34149 +221.081 27.50278 +227.071 15.23915 +229.05 1.50167 +230.058 4.69522 +231.031 4.69021 +245.083 100 +247.062 8.33704 +271.063 4.76474 +289.071 78.198 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +98.984 0.52668 +116.047 0.33957 +117.056 0.48164 +130.063 21.93001 +133.05 2.3562 +141.091 0.3465 +144.042 18.62786 +146.062 0.82814 +148.073 30.57173 +149.022 2.4255 +158.062 0.90783 +161.045 0.693 +162.057 0.38462 +165.995 0.29799 +176.07 100 +177.08 1.33056 + +# SampleName = Camalexin +# InChI = InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H +# InChIKey = IYODIJVWGPRBGQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2752559999856 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010010000000001000011010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +57.988 8.27746 +58.995 100 +89.038 3.60844 +91.053 1.97489 +98.006 3.23053 +116.05 23.28416 +117.056 13.87297 +130.063 11.0935 +142.053 47.33634 +143.06 24.9299 +148.019 3.71815 +160.024 24.34475 +167.061 1.65793 +168.069 15.15299 +169.076 3.08424 +173.03 9.2649 +174.037 12.04438 +200.037 7.41192 +201.047 40.96062 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2728319999555 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +58.066 17.41381 +70.066 3.45674 +72.081 9.41099 +84.081 100 +112.114 99.78622 +129.139 3.42142 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2717560000228 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +107.048 0.83928 +114.986 1.32643 +117.032 1.18543 +119.048 2.05341 +130.981 1.04642 +141.071 3.72348 +143.05 26.12927 +145.029 1.76366 +157.066 5.43299 +159.082 9.713 +181.064 3.0272 +182.071 4.48964 +183.078 12.47068 +184.053 1.02396 +185.057 51.83429 +225.057 1.93112 +227.071 100 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2717560000228 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +107 0.10432 +115 0.3096 +116 0.13744 +117 0.90646 +119 1.37222 +141 4.21615 +143 37.69117 +145 2.12337 +155 0.25051 +156 0.30796 +157 7.73443 +159 11.8809 +161 0.29405 +165 0.49163 +167 0.67332 +168 0.69192 +170 0.30954 +180 0.13117 +181 3.70101 +182 5.75946 +183 17.50303 +184 0.88108 +185 76.9402 +197 0.1065 +199 0.4944 +209 0.99997 +211 0.17423 +212 1.97561 +225 2.91848 +226 0.3221 +227 100 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +63 0.10509 +65 0.3468 +77 0.13474 +89 1.1894 +90 0.1003 +91 0.17152 +113 0.10423 +114 0.90389 +115 100 +116 1.77818 +117 0.39319 +127 0.75746 +128 2.45949 +129 2.17264 +130 0.23967 +139 0.42027 +140 3.64998 +141 3.16637 +142 6.64309 +143 0.20983 +154 2.37981 +155 1.38888 +156 1.20619 +166 1.31318 +167 3.3826 +168 14.89526 +181 3.59278 +182 9.92715 +183 34.48171 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63 0.28748 +65 1.80097 +83 2.18763 +93 1.18511 +95 0.18744 +107 16.11643 +108 0.3948 +109 1.43442 +111 0.2187 +117 0.11546 +119 0.17577 +121 16.66957 +123 0.20696 +124 0.10643 +125 0.76527 +133 0.11329 +135 0.12017 +136 0.42893 +141 0.14552 +143 0.20996 +145 0.10097 +147 0.74196 +149 3.27236 +151 100 +152 0.54862 +153 0.16144 +156 0.12737 +157 0.33572 +159 0.99471 +161 0.68556 +162 0.24432 +163 4.09408 +164 2.17459 +165 0.27826 +167 0.45827 +169 0.109 +171 0.24671 +173 0.40643 +174 0.1347 +175 1.57246 +176 0.14442 +177 0.47397 +179 36.38876 +181 0.11003 +183 0.68569 +185 0.91077 +187 1.56626 +189 1.44346 +190 0.11044 +191 0.70315 +192 0.93606 +193 2.82019 +195 0.61911 +199 0.23834 +201 1.64928 +202 0.10735 +203 0.60971 +205 1.28318 +211 1.74109 +212 0.28386 +213 0.50081 +214 0.20373 +215 0.60263 +217 0.42363 +219 0.15991 +225 0.54967 +227 0.97803 +228 0.46478 +229 4.30931 +230 0.73651 +231 1.5844 +233 0.23492 +239 0.3403 +240 0.56582 +241 0.13857 +243 1.08099 +244 0.13957 +245 5.52013 +255 2.0673 +256 0.73514 +257 1.24462 +270 0.13208 +271 0.50679 +272 0.32781 +273 8.01717 +283 0.27232 +284 0.72821 +298 0.1385 +299 2.68908 +301 15.3473 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2728319999555 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +41.04 0.45561 +42.035 1.34437 +55.055 1.97324 +56.05 1.03234 +58.066 11.26993 +67.056 0.25668 +70.066 3.63606 +72.081 5.62775 +84.081 100 +98.097 0.53582 +112.114 20.634 + +# SampleName = 3-ACETYLINDOLE +# InChI = InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 +# InChIKey = VUIMBZIZZFSQEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799079999868 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000100000000110010000000000010000001000101110101000111111000000000000000000000000000 +43.019 100 +65.041 0.78736 +89.039 0.35607 +90.048 1.07155 +91.056 24.56871 +115.057 0.32263 +117.06 5.49983 +118.067 13.98696 + +# SampleName = 3-FORMYLINDOLE +# InChI = InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +# InChIKey = OLNJUISKUQQNIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798439999815 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000000000000110010000000000010000001000101100101000011111000000000000000000000000000 +65.04 5.32151 +89.041 0.58929 +90.047 3.01802 +91.056 100 +116.052 0.38131 +117.059 26.76633 +118.069 26.17369 +145.049 0.39472 + +# SampleName = Thebaine +# InChI = InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 +# InChIKey = FQXXSQDCDRQNQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795319999841 +# MSLevel = MS2 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000001001100000010110000001001011110001000001110110101110001111000000011001011111111011011111111111000000000000000000000000000 +30 0.32587 +31 0.14208 +43 0.1832 +44 1.1705 +45 0.14394 +56 0.2705 +57 0.14598 +58 100 +59 0.1249 +167 0.26845 +177 0.53587 +178 0.32247 +179 0.14427 +180 0.13918 +181 0.23132 +189 0.27203 +191 0.4414 +193 0.95038 +194 0.25864 +195 2.34524 +196 0.27688 +197 0.20494 +201 0.10972 +202 0.1401 +203 0.4636 +205 0.60658 +206 0.52825 +207 0.42825 +208 0.17426 +209 1.09371 +210 0.31894 +212 0.32365 +213 0.44283 +217 1.01478 +218 5.85073 +219 0.72051 +220 0.20556 +221 12.101 +222 1.16962 +223 7.82932 +224 0.90609 +225 0.74793 +226 0.13011 +227 0.63059 +231 0.29132 +232 0.83254 +233 0.18715 +234 3.23442 +235 0.68333 +236 0.49921 +237 4.61945 +238 0.844 +239 0.88323 +240 0.77078 +241 0.3368 +247 0.14057 +248 0.97968 +249 19.92259 +250 1.31345 +251 18.80827 +252 1.42425 +253 1.41471 +254 2.05317 +255 7.43004 +256 0.67078 +263 0.32368 +264 0.14518 +265 0.70725 +266 23.608 +267 0.93982 +268 0.19687 +269 1.05994 +280 1.59202 +281 13.85079 +282 1.31035 +283 0.32158 +296 0.1991 +297 1.72989 +298 0.13831 +312 24.85162 +313 2.2387 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 128 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +53 0.23924 +55 0.36962 +65 0.74 +67 1.32073 +69 4.38064 +71 0.36632 +77 0.80986 +79 0.10089 +81 1.90454 +91 0.24072 +93 2.53574 +95 2.56217 +97 0.1831 +99 0.89066 +101 0.63731 +103 0.71467 +105 1.44424 +107 1.05889 +109 10.46814 +110 0.84832 +111 9.36263 +115 1.58013 +117 2.60279 +118 0.19699 +119 0.56534 +120 0.16815 +121 12.28594 +122 0.50056 +123 4.67139 +125 0.32648 +126 0.21337 +127 4.81313 +128 0.48186 +129 0.69752 +130 0.20173 +131 3.09388 +133 1.58967 +135 3.06085 +136 0.45368 +137 42.0331 +138 0.24823 +139 1.1058 +140 0.15355 +143 0.36021 +144 0.57617 +145 6.64815 +147 0.86509 +149 7.80901 +151 0.95273 +152 0.20824 +153 67.76363 +155 6.74297 +156 0.1608 +157 1.15764 +159 2.91853 +160 0.18107 +161 9.19956 +162 0.15892 +163 13.15859 +165 45.55821 +166 4.16361 +167 0.54777 +168 0.33198 +171 0.19582 +173 14.5794 +174 0.99537 +175 0.57488 +176 0.19665 +177 3.93774 +178 0.23702 +179 3.79881 +181 0.1716 +183 12.8608 +184 0.64911 +185 0.3345 +186 0.17653 +187 8.98606 +188 0.21833 +189 0.47094 +190 0.21212 +191 3.70802 +193 0.82259 +194 1.00511 +195 4.21208 +199 0.60259 +200 0.55337 +201 42.63311 +202 0.44112 +203 0.68799 +205 3.29635 +207 1.61873 +211 3.8772 +213 3.65792 +215 2.90138 +216 0.2652 +217 0.74536 +219 6.86482 +221 1.91014 +225 0.11608 +228 5.73228 +229 100 +230 0.14881 +231 0.75383 +232 1.19601 +233 0.25336 +236 0.13037 +239 4.96547 +240 0.22064 +241 0.37862 +243 1.21916 +245 2.29793 +246 1.77509 +247 8.0592 +256 0.21269 +257 45.83329 +258 1.10964 +259 0.14731 +261 0.23861 +267 0.84902 +269 0.49769 +273 0.39034 +274 13.25076 +275 1.12383 +285 16.08889 +286 0.81659 +301 0.18499 +302 0.17201 +303 99.61878 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2771999999759 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.052 2.05985 +65.032 7.70355 +67.047 1.23173 +77.066 1.56715 +89.064 4.87613 +91.043 53.35421 +92.051 1.39388 +93.059 1.18998 +95.072 1.20181 +104.055 15.71329 +105.063 1.05289 +107.042 1.50313 +116.052 2.90049 +117.06 8.88657 +127.077 0.93737 +129.058 1.51914 +130.064 1.35908 +132.043 100 +133.051 29.85386 +135.03 8.26722 +141.06 3.17884 +143.073 1.78497 +152.085 1.56089 +153.044 1.49756 +154.063 4.12874 +155.071 2.34308 +167.068 16.15866 +168.073 1.77662 +169.081 4.73904 +180.069 21.54488 +182.049 3.92971 +183.055 1.37926 +195.052 66.87543 +196.057 5.32568 +197.064 1.61656 +208.058 26.99374 +223.045 56.80584 +224.053 5.00348 +251.037 2.46834 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2717560000228 +# MSLevel = MS2 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +41 0.41874 +81 0.10687 +93 0.43225 +107 0.21669 +115 2.02918 +117 5.25463 +119 2.25573 +129 0.19208 +139 0.20396 +140 0.27811 +141 3.55444 +142 0.13147 +143 100 +144 0.11331 +145 2.54566 +151 0.10335 +152 0.11189 +153 0.22823 +155 1.07112 +156 1.20846 +157 10.60259 +159 13.27472 +161 0.70325 +163 0.18521 +165 0.27126 +167 1.45094 +168 0.82628 +170 1.09554 +180 2.20436 +181 12.52877 +182 16.06068 +183 12.40432 +184 2.53576 +185 63.21836 +195 0.17647 +196 0.26639 +197 0.21583 +198 0.22134 +199 0.49083 +208 0.39391 +209 0.45379 +212 0.63555 +224 0.13624 +225 2.46302 +226 0.34944 +227 19.69671 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 153 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +39 0.11931 +43 0.19665 +53 0.25501 +55 0.99695 +57 0.16086 +65 3.51985 +66 0.14733 +67 3.12152 +69 16.13514 +71 0.47158 +77 1.57483 +79 1.24508 +81 5.91622 +83 0.98371 +84 0.12612 +86 0.12824 +87 0.13919 +89 0.31743 +91 2.31227 +92 0.37174 +93 3.04699 +94 0.83915 +95 4.90006 +97 1.50274 +99 1.82686 +100 0.14235 +101 1.70216 +103 1.83678 +104 0.45572 +105 3.28569 +107 3.41206 +108 0.29067 +109 18.34873 +110 0.55728 +111 9.54809 +113 0.69854 +115 7.49791 +117 7.32328 +119 1.40338 +121 16.65211 +122 0.24278 +123 6.79121 +124 1.0495 +125 0.28503 +126 0.34523 +127 14.18297 +128 1.9383 +129 1.65326 +131 8.00234 +132 0.42482 +133 3.41215 +134 0.15691 +135 5.70906 +136 0.53111 +137 67.13044 +139 2.82427 +141 0.71649 +142 0.54524 +143 2.23465 +144 0.33442 +145 14.68606 +146 0.29343 +147 2.24433 +149 4.60929 +150 0.91766 +151 0.81151 +152 0.18401 +153 100 +155 27.7316 +157 3.77929 +158 0.36268 +159 4.48496 +160 1.55784 +161 11.82413 +162 0.18932 +163 11.51905 +165 28.16124 +166 2.89755 +167 0.65064 +168 0.24347 +169 0.41578 +171 0.95257 +172 0.18225 +173 25.83994 +174 0.47858 +175 1.19501 +176 0.27375 +177 5.15361 +178 0.31799 +179 7.92585 +183 24.13878 +184 2.52733 +185 0.32781 +187 18.96771 +188 0.47255 +189 1.3299 +190 0.71394 +191 4.98513 +192 0.22428 +193 0.86893 +194 0.26554 +195 2.36776 +197 0.18649 +198 0.12457 +200 2.07241 +201 48.71762 +202 1.01654 +203 1.26781 +204 0.67537 +205 2.34717 +207 1.97743 +211 7.8145 +212 0.50421 +213 1.76505 +215 2.54747 +216 0.32308 +217 3.27431 +218 0.3372 +219 4.59373 +221 1.97286 +223 0.20903 +224 0.15777 +227 0.34734 +228 11.54303 +229 93.11453 +230 0.47767 +231 0.85699 +232 2.67703 +233 0.5576 +235 0.16057 +238 0.27501 +239 6.1052 +240 0.10577 +241 0.33378 +243 0.99771 +245 4.90095 +246 0.97634 +247 3.46292 +255 0.69328 +256 1.30121 +257 23.27081 +258 1.01098 +261 0.43624 +267 0.33507 +268 0.16761 +269 0.73514 +273 0.53704 +274 6.63884 +283 0.18249 +285 9.51087 +286 1.57379 +301 0.44413 +303 13.80688 + +# SampleName = Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-DZGCQCFKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778320000566 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +109.031 0.98034 +125.022 2.01304 +137.024 1.43032 +179.032 2.74246 +203.067 1.95803 +205.047 3.22127 +245.083 14.17074 +289.066 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2715599999924 +# MSLevel = MS2 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +29 0.93043 +30 0.71223 +36 0.40467 +38 0.71223 +39 0.29525 +42 6.92026 +43 1.10266 +44 1.92755 +45 2.69416 +46 1.49827 +48 0.30173 +53 0.17482 +54 0.13079 +55 0.12885 +56 1.39661 +57 0.42863 +58 0.34187 +59 0.74913 +68 0.2441 +69 6.71825 +70 0.20978 +71 0.14763 +72 0.51216 +76 0.46036 +77 0.81841 +81 0.75626 +83 4.14646 +84 0.55554 +86 0.86374 +89 1.78445 +90 0.33151 +95 0.92654 +96 0.3341 +97 1.56561 +98 0.35417 +104 0.22921 +106 0.45583 +108 0.37619 +109 2.79258 +110 20.12043 +111 3.07812 +112 0.22532 +113 1.41798 +114 0.34252 +117 0.61316 +121 0.46878 +122 0.10165 +123 1.77345 +125 0.45906 +127 0.34381 +135 0.14957 +136 0.96474 +138 100 +140 0.69993 +142 0.25122 +152 0.1146 +159 0.15604 +161 0.16964 +163 1.65625 +169 0.30367 +170 0.44806 +173 0.29331 +176 0.32503 +177 1.45748 +179 0.41762 +180 0.27712 +183 0.64618 +189 0.43899 +190 0.3723 +193 0.15734 +195 34.27822 +196 0.19619 + +# SampleName = Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-DZGCQCFKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2778320000566 +# MSLevel = MS2 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +55.019 6.91856 +57.033 31.83405 +65.039 1.7712 +67.018 2.38441 +69.033 14.33161 +77.037 1.26875 +80.023 3.08423 +81.031 9.28482 +83.01 14.86241 +91.018 1.7698 +93.031 15.09987 +95.047 14.35955 +96.019 1.5505 +97.027 19.43009 +105.036 5.86255 +107.051 2.66518 +108.023 29.99022 +109.03 100 +115.056 1.16399 +117.034 8.98869 +119.049 1.58821 +120.02 2.01145 +121.028 15.15575 +122.036 29.0264 +123.043 66.15449 +125.022 7.88797 +129.034 0.80081 +130.038 2.02263 +131.048 3.64576 +132.019 1.19193 +133.028 4.08856 +134.036 2.54225 +135.044 11.55608 +137.024 16.48275 +138.032 1.49462 +139.04 5.84299 +143.049 1.53234 +145.03 9.82959 +146.038 4.92387 +147.044 2.86353 +148.017 2.23216 +149.026 4.87219 +150.031 6.84034 +151.039 4.00615 +157.066 1.89272 +158.038 4.62355 +159.045 18.91326 +160.053 3.02696 +161.058 3.43623 +162.032 2.38441 +163.036 1.9458 +164.011 3.64576 +172.049 1.3805 +173.057 8.70652 +174.031 1.78796 +175.057 4.57745 +183.041 1.51977 +185.057 1.18271 +187.035 4.59282 +188.043 1.66923 +201.048 2.78391 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2715599999924 +# MSLevel = MS2 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +27 1.21217 +28 3.33026 +29 0.64464 +30 2.2059 +31 3.36025 +34 0.76671 +35 0.61037 +37 0.756 +42 100 +43 3.60654 +44 0.4219 +45 14.70884 +46 2.34082 +48 1.40492 +49 1.19076 +50 0.32125 +53 3.08612 +54 3.72219 +55 1.5634 +56 12.6293 +57 4.16979 +58 0.6789 +62 1.38779 +63 1.14792 +64 1.05369 +67 1.80327 +68 3.23603 +69 31.33874 +70 3.3838 +71 4.95792 +72 2.10952 +73 0.29769 +74 0.23772 +75 0.71103 +76 2.79057 +77 0.63393 +80 0.21416 +81 4.19121 +82 2.19305 +83 36.46157 +84 2.64065 +85 0.19917 +92 1.74759 +95 9.50035 +96 0.61037 +97 3.31956 +98 0.90592 +99 1.07297 +102 0.52042 +103 0.68747 +105 0.35766 +107 0.15848 +108 1.02585 +109 8.30746 +110 30.16726 +111 11.63558 +114 0.57825 +120 0.36408 +122 0.756 +123 27.18181 +124 0.83953 +125 0.79883 +126 0.11137 +128 0.21845 +130 1.20575 +135 0.70246 +136 0.17562 +137 0.11779 +138 38.68888 +139 4.26402 +142 0.55897 +147 0.69604 +148 2.46075 +151 0.73673 +153 0.48187 +154 1.40492 +155 0.77956 +156 1.22502 +157 0.50757 +161 0.29126 +163 1.37065 +165 3.04757 +172 0.56754 +173 0.61251 +181 1.38136 +185 0.74529 +186 0.29769 +189 1.80113 +193 3.86782 +194 3.9492 +195 7.02247 +197 1.21431 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2779600000104 +# MSLevel = MS2 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65 0.51403 +67 0.22449 +79 0.19451 +83 1.14053 +91 0.22328 +92 0.56258 +93 6.98028 +95 0.55651 +105 1.04616 +107 3.12199 +108 1.80852 +109 3.67003 +115 0.55793 +116 0.21731 +117 3.65105 +119 1.8264 +120 1.28629 +121 0.7278 +123 1.14812 +124 0.15482 +127 0.10539 +129 0.57497 +130 1.62389 +131 2.57538 +132 0.37503 +133 2.46625 +134 0.18478 +135 3.03214 +136 1.42602 +137 3.56142 +139 0.22452 +141 1.27888 +142 0.17827 +143 6.88723 +145 7.34793 +146 0.51392 +147 0.962 +148 0.34087 +149 0.30507 +151 2.77796 +152 0.37211 +153 0.52529 +154 7.3408 +155 4.90786 +156 1.9457 +157 7.88436 +158 1.90403 +159 11.83809 +160 0.11308 +161 6.27715 +162 0.21269 +163 4.49018 +164 3.18847 +165 1.0438 +167 6.13558 +168 2.69175 +169 7.44656 +170 0.67814 +171 11.31871 +172 0.40739 +173 6.15223 +174 1.00014 +175 0.65919 +179 0.51369 +181 0.22255 +182 1.2972 +183 5.25185 +184 3.64783 +185 16.4596 +186 0.70213 +187 13.86389 +189 1.92038 +190 0.18796 +191 0.88294 +192 0.72638 +193 0.10167 +194 0.15945 +195 3.73296 +196 1.25964 +197 1.01318 +198 2.24081 +199 1.28597 +200 0.59966 +201 5.11455 +202 0.2184 +210 1.6893 +211 12.53933 +212 1.50639 +213 6.38903 +214 8.50671 +215 3.86331 +217 0.4572 +219 2.07516 +222 0.13182 +223 0.52088 +224 0.1368 +226 0.25986 +227 9.47705 +228 0.37685 +229 11.41654 +238 0.23746 +239 18.83946 +240 2.98397 +241 1.64996 +242 0.3407 +243 5.63226 +255 9.57244 +256 1.32371 +257 2.26499 +266 0.4704 +267 2.68175 +268 2.2393 +270 0.135 +283 0.21133 +284 1.53199 +285 100 + +# SampleName = Syringaldehyde +# InChI = InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 +# InChIKey = KCDXJAYRVLXPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000000001100000000000110011010011010100101101111000000000000000000000000000 +55.021 3.07203 +65.04 4.33128 +67.056 11.0842 +77.041 56.68027 +93.037 1.73666 +95.054 100 +105.05 3.48717 +123.047 44.30222 +125.026 5.29302 +140.052 40.73894 +155.075 3.00284 +182.06 3.05127 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65 0.16071 +83 0.41736 +93 0.30916 +107 5.01807 +109 0.71719 +121 9.11125 +124 0.14208 +125 0.75565 +141 0.13768 +149 1.29313 +151 83.60817 +152 0.15381 +159 0.32867 +161 0.21355 +162 0.14697 +163 1.45831 +164 0.87745 +171 0.2088 +173 0.15169 +175 0.55376 +177 0.14821 +179 61.81735 +183 0.18468 +184 0.12866 +185 0.21149 +186 0.19129 +187 0.96285 +189 0.73437 +190 0.15459 +191 0.1505 +192 0.79332 +193 3.5289 +195 0.11214 +201 1.07174 +203 0.46867 +205 0.69813 +211 1.23802 +213 0.45723 +214 0.30854 +215 0.45253 +217 0.22883 +219 0.23365 +225 0.71862 +227 0.68105 +228 0.38125 +229 4.67737 +230 0.14845 +231 0.63173 +233 0.18247 +239 1.06482 +240 0.28489 +241 0.36367 +243 0.35942 +245 2.4863 +255 0.51827 +256 0.32552 +257 3.13278 +271 0.3174 +272 0.15719 +273 11.61434 +283 0.14696 +284 0.42843 +299 1.51125 +300 0.23392 +301 100 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +69 0.2353 +79 0.11429 +81 0.12267 +93 0.32077 +103 0.16866 +105 0.47029 +107 0.50339 +109 0.37247 +111 1.26118 +121 4.40508 +127 0.15506 +129 0.1774 +133 1.19348 +135 0.28254 +136 0.12293 +137 1.99736 +141 0.2968 +145 0.78334 +147 1.39772 +149 0.10038 +153 9.11331 +157 1.19788 +161 0.46693 +165 8.31319 +167 0.11819 +169 0.19058 +171 0.84736 +173 0.19609 +175 0.39434 +177 0.13953 +183 0.16047 +185 1.4429 +189 0.45145 +197 0.64305 +199 0.23689 +201 0.20055 +203 0.64175 +205 0.13083 +213 5.43354 +215 0.103 +216 0.10093 +217 0.29783 +223 0.13382 +228 0.10934 +229 0.30609 +231 2.43677 +241 3.31797 +243 0.57858 +245 0.27093 +258 4.51855 +259 1.30986 +269 0.50194 +286 0.15107 +287 100 + +# SampleName = Nicotianamine +# InChI = InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 +# InChIKey = KRGPXXHMOXVMMM-CIUDSAMLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2706079999989 +# MSLevel = MS2 +# NumPeaks = 41 +# MolecularFingerPrint = 000000010010000000000000000000000000000000000000000011000000000000000000001000010101110001100010000100010000001100000100111001011010000111110100011101101111111010011000000000000000000000000000 +59 22.15483 +68 2.29636 +69 1.632 +70 10.67302 +71 85.34084 +72 22.18371 +73 10.74523 +84 9.86424 +85 1.64645 +86 1.02542 +94 10.65858 +95 4.67938 +96 1.16984 +97 2.25303 +98 5.9792 +99 49.09012 +100 43.35645 +112 26.38648 +117 4.69382 +118 5.45927 +125 22.93472 +129 23.33911 +140 12.0595 +143 5.89255 +155 30.25708 +156 3.59619 +157 18.60197 +165 3.50953 +167 32.79896 +181 3.89948 +182 100 +183 7.12016 +186 89.18256 +187 6.09474 +195 2.83073 +200 40.22242 +205 3.5673 +212 18.08204 +213 10.83189 +240 1.16984 +304 1.38648 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2733399999834 +# MSLevel = MS2 +# NumPeaks = 115 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63 1.94424 +65 6.5487 +83 6.23223 +93 3.03361 +95 0.21198 +96 0.19623 +107 27.38974 +108 0.928 +109 3.16772 +111 0.32323 +115 0.24241 +117 0.132 +119 0.12358 +120 0.52654 +121 29.73354 +123 0.85096 +124 1.15642 +125 1.72081 +129 0.23045 +130 0.2956 +131 0.3724 +132 0.19976 +133 0.54852 +134 0.15959 +135 0.91858 +136 0.51289 +137 0.26447 +139 0.12033 +142 0.2292 +143 0.54241 +144 0.25118 +145 0.84017 +146 0.30334 +147 1.22055 +148 0.61661 +149 5.08463 +151 100 +152 0.73556 +155 0.25797 +157 0.36582 +158 0.86933 +159 3.13879 +161 3.57727 +162 0.44904 +163 7.30517 +164 3.86718 +165 0.92587 +167 0.60579 +168 0.28625 +169 0.40598 +170 0.40804 +171 0.6116 +172 0.14994 +173 1.1293 +174 0.10565 +175 2.38522 +177 1.19115 +179 14.17761 +182 0.26927 +183 1.30907 +184 0.30119 +185 1.06042 +186 0.28429 +187 3.56066 +189 1.49542 +190 0.32884 +191 0.24076 +192 0.52957 +193 2.49459 +195 0.17902 +196 0.10974 +197 0.2405 +198 0.10015 +199 0.90206 +200 0.28193 +201 3.09578 +203 1.39847 +204 0.10203 +205 1.24661 +209 0.12199 +210 0.18561 +211 3.05246 +212 0.44715 +213 1.07248 +214 0.68295 +215 0.56744 +216 0.4401 +217 1.08387 +224 0.10523 +225 1.21608 +227 2.04447 +228 0.58437 +229 2.87418 +230 0.89193 +231 0.34813 +232 0.18144 +233 0.47251 +239 0.39731 +240 0.69481 +241 0.23953 +243 4.76041 +244 0.59377 +245 6.52749 +254 0.33014 +255 0.97046 +256 0.59549 +257 0.44041 +271 0.47438 +272 0.5554 +273 2.37905 +283 0.19324 +284 1.04718 +299 0.84985 +300 0.36795 +301 1.76475 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +45.032 0.62115 +51.022 0.91239 +63.021 0.80414 +64.029 0.90982 +65.038 1.44849 +66.045 0.43042 +75.02 2.20882 +76.028 0.43816 +77.037 25.44911 +78.035 3.01554 +79.052 2.20367 +89.037 35.25606 +90.044 58.94224 +91.05 7.56205 +92.024 1.21395 +93.053 0.25516 +94.039 0.32733 +95.048 3.0542 +96.046 0.41754 +101.038 1.72943 +102.043 2.25264 +103.052 9.30436 +104.049 13.83025 +105.048 1.80675 +115.049 0.57733 +116.048 13.62149 +117.057 100 +118.053 14.16531 +119.044 1.43045 +120.047 0.26289 +128.049 1.12116 +129.043 1.25003 +130.062 2.13923 +132.043 1.8351 +133.063 2.96399 +134.058 0.31702 +144.041 0.55929 +145.049 7.79144 +146.056 1.70107 +160.075 1.23457 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2784359999787 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +72.081 36.91742 +118.088 21.17743 +130.066 100 +229.133 17.57972 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 135 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +43 0.30563 +53 0.23828 +55 0.16168 +57 0.13569 +65 2.71853 +66 0.35261 +67 1.96643 +69 13.58143 +71 0.26234 +77 5.83293 +79 3.72225 +81 2.42671 +83 0.36713 +85 0.40542 +89 0.30012 +91 1.62023 +93 10.56955 +94 0.41595 +95 0.91794 +97 1.63921 +99 0.25666 +101 0.22758 +102 0.12122 +103 2.23762 +105 6.50554 +106 0.20541 +107 10.01612 +108 0.92705 +109 7.23345 +110 0.22635 +111 6.31565 +113 0.11056 +115 4.40587 +117 1.57928 +119 2.85662 +120 0.10763 +121 41.94151 +122 0.10613 +123 0.81064 +124 0.16083 +125 0.85034 +126 0.14457 +127 4.66131 +128 6.2367 +129 5.16506 +131 1.25502 +133 4.36246 +134 0.31986 +135 2.52279 +136 2.27532 +137 16.91458 +138 0.15831 +139 3.33878 +140 0.22414 +141 3.42594 +143 2.52435 +144 0.23399 +145 7.65497 +146 0.29305 +147 12.78497 +148 0.22788 +149 0.48599 +150 0.46708 +151 0.91112 +153 100 +155 1.15067 +157 19.23269 +158 0.19289 +159 0.32938 +160 1.84721 +161 4.90285 +163 1.95353 +165 24.74352 +166 0.60554 +167 1.86329 +168 1.16624 +169 0.86858 +171 10.90945 +172 0.21788 +173 0.97555 +174 0.30578 +175 2.37887 +179 0.71213 +180 0.2361 +181 0.44528 +182 0.16833 +183 1.90689 +184 2.46251 +185 12.07075 +187 0.45576 +188 0.48932 +189 0.9842 +190 0.14611 +191 0.40195 +193 0.25075 +194 0.43408 +195 1.42305 +196 0.28243 +197 1.41662 +199 0.67738 +200 0.16949 +201 2.15264 +202 0.90398 +203 2.77288 +211 0.22977 +212 0.88412 +213 31.49461 +214 0.18706 +215 0.6265 +216 2.95288 +217 0.44945 +218 0.68755 +219 0.42264 +223 0.31634 +225 0.30257 +227 0.12462 +229 10.7186 +230 1.2085 +231 3.97745 +232 0.19387 +235 0.29696 +240 0.39927 +241 7.93901 +242 0.90943 +243 1.05202 +244 0.29101 +245 0.99102 +257 0.28783 +258 14.88863 +259 3.71486 +263 0.13906 +269 1.77503 +285 0.70021 +286 0.11916 +287 24.17231 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799719999921 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +39.023 2.19917 +41.039 0.96903 +50.017 2.19104 +51.025 60.73182 +52.032 0.53383 +53.04 2.63204 +55.019 1.4193 +63.024 1.02589 +65.039 19.3457 +66.048 2.98367 +67.056 0.30521 +75.023 0.92261 +77.039 100 +78.047 3.73568 +81.034 0.37136 +91.054 17.14422 +94.041 4.78594 +95.05 14.53075 +102.048 2.49742 +103.054 3.60454 +105.046 4.1349 + +# SampleName = Nicotianamine +# InChI = InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 +# InChIKey = KRGPXXHMOXVMMM-CIUDSAMLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2706079999989 +# MSLevel = MS2 +# NumPeaks = 48 +# MolecularFingerPrint = 000000010010000000000000000000000000000000000000000011000000000000000000001000010101110001100010000100010000001100000100111001011010000111110100011101101111111010011000000000000000000000000000 +66 0.86782 +71 35.88198 +72 2.94145 +73 5.73673 +82 2.92318 +83 0.95003 +84 10.7518 +85 6.53147 +94 4.22947 +99 77.22663 +100 26.13502 +101 1.67169 +111 23.02914 +112 17.49338 +113 9.80177 +117 27.54179 +118 6.7233 +123 0.6029 +125 2.05536 +127 5.48095 +128 2.47556 +129 6.1478 +139 3.68137 +140 10.22198 +143 1.49813 +156 4.71362 +157 5.63625 +166 2.43902 +181 1.13273 +182 100 +183 6.37618 +185 1.55294 +186 88.6727 +187 29.56061 +194 1.58948 +197 3.19722 +200 31.5703 +201 46.61551 +206 6.26656 +212 39.95615 +213 50.76277 +228 0.28318 +240 15.16397 +241 7.35361 +264 2.8775 +266 1.1236 +302 4.05591 +321 1.04138 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2728319999555 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +112.113 11.89685 +129.138 87.48853 +203.223 100 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.12358 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +278.078 0.1001 +292.092 0.7007 +304.093 0.1001 +306.071 0.2002 +320.087 0.8008 +321.094 2.6026 +322.098 0.2002 +335.863 0.1001 +336.118 100 +337.121 15.11512 +338.125 0.3003 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 115 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65 0.33004 +67 0.36858 +69 4.78766 +71 0.17188 +77 1.61628 +79 0.98534 +81 0.57769 +83 0.13524 +89 0.11892 +91 0.46708 +93 3.5124 +94 0.37951 +95 0.35096 +97 0.22992 +99 0.13442 +103 0.81787 +105 3.122 +107 3.06925 +109 3.74641 +110 0.15207 +111 5.46921 +115 1.29384 +117 0.21013 +119 0.9403 +121 24.79026 +123 0.3048 +124 0.15127 +125 0.26215 +126 0.16901 +127 1.50357 +128 1.57339 +129 1.71043 +131 0.85365 +132 0.15781 +133 5.47275 +134 0.25851 +135 1.32448 +136 0.86093 +137 11.51646 +138 0.10248 +139 0.9012 +141 2.13681 +143 0.47009 +145 3.3579 +147 7.02441 +149 0.44635 +151 0.31274 +152 0.1809 +153 59.42044 +155 0.35295 +157 9.38102 +159 0.14742 +160 0.38378 +161 3.40055 +163 0.55492 +165 31.27685 +166 0.24487 +167 0.51176 +168 0.30862 +169 1.02681 +171 3.95453 +173 0.71471 +174 0.17526 +175 2.80666 +179 0.79476 +181 0.11547 +183 0.68714 +184 0.84158 +185 8.54659 +187 0.17179 +188 0.53605 +189 2.29084 +190 0.16372 +191 0.20071 +193 0.64851 +194 0.5271 +195 0.85175 +197 2.29816 +199 1.22491 +200 0.20279 +201 0.72491 +202 0.27235 +203 2.39702 +207 0.14468 +212 1.14662 +213 24.07431 +216 1.11209 +217 1.14619 +218 0.50194 +219 0.20446 +223 0.56011 +225 0.25402 +227 0.25422 +229 3.57116 +230 0.11216 +231 6.6664 +232 0.31036 +240 0.25218 +241 10.13688 +242 0.67198 +243 1.21867 +244 0.18452 +245 0.92557 +251 0.12223 +252 0.18179 +257 0.34786 +258 17.86565 +259 4.78882 +263 0.12175 +268 0.11374 +269 1.6134 +270 0.27945 +285 0.30781 +286 0.14554 +287 100 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2802439999577 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +107.05 2.07444 +111.045 1.20133 +119.05 5.26762 +135.044 26.09675 +183.082 1.9704 +211.081 3.11595 +229.087 100 +230.094 5.04559 + +# SampleName = Syringaldehyde +# InChI = InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 +# InChIKey = KCDXJAYRVLXPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000000001100000000000110011010011010100101101111000000000000000000000000000 +39.024 4.79811 +41.04 8.65011 +51.026 11.42085 +52.034 13.16101 +55.02 9.74827 +65.04 67.73103 +66.045 3.04105 +67.056 15.69522 +69.036 2.48353 +77.042 100 +79.02 3.17621 +80.029 11.45464 +95.054 27.91012 +97.034 29.49823 +105.048 3.61548 +107.016 4.86569 +125.026 15.7459 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +145.033 2.19488 +149.028 4.02013 +153.023 10.26533 +159.051 1.58326 +197.07 1.14044 +215.081 11.18024 +243.077 11.50046 +253.062 4.12397 +271.06 100 +272.074 3.75572 + +# SampleName = Ononin +# InChI = InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +# InChIKey = MGJLSBDCWOSMHL-MIUGBVLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782839999945 +# MSLevel = MS2 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +269.081 100 + +# SampleName = Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-DZGCQCFKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.274167999924 +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +53.04 2.29536 +55.019 12.2624 +65.039 8.1184 +67.055 4.6944 +68.997 9.536 +71.013 1.2 +77.039 8.8704 +79.055 0.99424 +81.034 0.7168 +83.051 3.4272 +91.055 14.6624 +93.035 5.7248 +95.051 4.432 +97.032 1.4528 +103.055 1.77504 +105.036 8.1056 +107.049 1.49856 +111.045 13.6832 +115.054 18.2752 +119.049 21.8848 +121.031 2.10656 +123.043 100 +124.046 2.1888 +127.038 1.024 +131.049 2.57504 +133.063 2.65056 +137.026 3.4112 +139.04 31.0304 +143.049 5.3888 +147.044 14.1568 +161.063 3.6544 +163.042 1.56384 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +111.006 0.63179 +121.028 0.76932 +137.023 2.29186 +153.017 3.01476 +165.018 2.8496 +201.054 1.2545 +229.048 6.10261 +247.06 1.95208 +257.042 6.97441 +274.047 1.91282 +285.037 3.9556 +303.05 100 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2791479999808 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +59.057 1.49541 +60.06 0.85852 +145.94 0.67069 +146.06 100 +147.064 1.53597 +192.065 48.38242 +192.174 2.7494 +193.069 0.81796 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2779600000104 +# MSLevel = MS2 +# NumPeaks = 141 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +41 0.24082 +63 2.0304 +65 11.80102 +67 2.69067 +69 0.8983 +75 0.23415 +77 0.80896 +79 3.2491 +80 1.90675 +81 0.10876 +83 2.68178 +89 0.40383 +91 4.70783 +92 7.03971 +93 60.69791 +94 0.86698 +95 5.53256 +96 0.11022 +97 0.35672 +102 0.1788 +103 0.64677 +104 0.75473 +105 5.29482 +106 0.11837 +107 9.6101 +108 27.38466 +109 12.88843 +113 0.3642 +115 5.34381 +116 1.75341 +117 100 +119 13.59672 +120 4.97663 +121 7.75819 +122 0.76676 +123 7.83657 +124 1.04383 +126 1.01918 +127 0.62921 +128 1.19829 +129 9.05055 +130 14.12285 +131 19.44295 +132 9.96537 +133 13.41273 +134 0.63302 +135 11.65475 +136 3.40409 +137 7.7535 +139 2.93342 +140 0.24253 +141 10.7221 +142 2.60676 +143 59.96374 +144 2.11078 +145 54.68374 +146 1.87105 +147 3.42056 +149 0.24319 +151 3.32206 +153 3.46144 +154 18.56579 +155 25.0459 +156 34.876 +157 30.77711 +158 32.62829 +159 47.32268 +160 2.38282 +161 32.35127 +162 0.46629 +163 9.82086 +164 1.99654 +165 1.55062 +167 28.89818 +168 5.45442 +169 9.0621 +170 2.23447 +171 23.18246 +172 4.45647 +173 13.23539 +174 6.78504 +175 1.39472 +179 1.39016 +180 0.1591 +182 31.42635 +183 48.81581 +184 14.62769 +185 27.34616 +186 4.37626 +187 29.66061 +189 1.26474 +190 1.54545 +191 5.91382 +192 0.40852 +194 0.17841 +195 8.93064 +196 3.31277 +197 5.63188 +198 4.82156 +199 3.80792 +200 2.20171 +201 9.72093 +203 0.71347 +204 0.11579 +205 1.38212 +210 23.17614 +211 47.31848 +212 1.114 +213 15.83634 +214 6.73811 +215 1.38108 +216 0.8773 +217 0.51586 +219 0.28138 +222 0.66776 +223 3.33957 +224 0.37779 +225 0.75556 +226 2.25273 +227 62.36435 +228 0.67919 +229 4.5119 +237 0.44059 +238 6.7286 +239 32.70978 +240 5.1131 +241 0.5953 +242 0.94127 +243 2.50246 +253 0.28877 +255 28.77619 +256 1.68221 +257 0.69067 +265 0.32135 +266 1.68181 +267 14.54835 +268 4.1019 +269 1.37776 +283 0.13529 +284 0.86863 +285 7.04769 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +229.082 0.2002 +242.054 0.1001 +253.044 0.2002 +269.04 0.1001 +270.048 0.6006 +285.071 100 +286.074 11.71171 +287.077 0.4004 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2779600000104 +# MSLevel = MS2 +# NumPeaks = 150 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +59 0.61248 +60 0.1116 +63 2.43869 +64 0.47407 +65 7.95021 +66 0.31472 +67 3.86845 +69 1.23199 +77 0.72775 +78 0.53267 +79 2.31076 +80 1.18138 +83 9.90614 +89 0.69788 +90 0.21442 +91 9.15118 +92 6.45703 +93 69.9076 +94 1.78272 +95 11.659 +97 1.847 +102 0.12895 +103 0.20653 +104 0.21302 +105 5.26127 +107 19.02097 +108 30.43675 +109 25.52717 +110 0.50689 +111 1.02095 +113 0.18016 +115 5.91856 +117 91.47357 +118 0.92417 +119 21.62394 +120 9.74455 +121 14.14043 +123 15.47618 +124 2.37968 +125 2.58029 +126 0.20338 +127 0.92116 +128 1.87588 +129 13.62571 +130 12.43388 +131 24.0199 +132 5.68941 +133 19.96388 +134 0.33062 +135 32.02565 +136 13.7578 +137 19.55761 +139 3.94436 +140 0.17469 +141 14.82323 +142 1.91571 +143 79.76231 +144 0.91734 +145 66.37127 +146 5.85331 +147 3.64638 +148 1.72552 +149 0.77149 +150 0.959 +151 14.56579 +152 0.21546 +153 1.80611 +154 37.90071 +155 47.48036 +156 37.68298 +157 64.51909 +158 28.03291 +159 93.28588 +160 0.63912 +161 51.55763 +162 1.38197 +163 17.68437 +164 12.29484 +165 5.72615 +167 38.7074 +168 13.37246 +169 27.51683 +170 6.58137 +171 51.41394 +172 1.33734 +173 33.22871 +174 4.26922 +175 5.15259 +178 0.116 +179 1.1938 +180 1.35623 +181 0.36295 +182 27.08565 +183 68.02652 +184 39.98446 +185 60.62904 +186 3.07494 +187 71.29459 +188 2.12446 +189 3.10588 +190 2.47268 +191 11.34531 +192 2.39445 +193 0.13317 +194 0.48626 +195 31.02896 +196 11.02586 +197 6.51365 +198 10.53283 +199 11.90293 +200 7.37145 +201 16.83432 +202 3.59473 +205 0.72533 +210 17.83332 +211 97.68742 +212 6.92059 +213 27.628 +214 34.6189 +215 7.81473 +216 1.13069 +217 2.51207 +219 4.22592 +223 4.09605 +224 1.49792 +225 1.49043 +226 2.15116 +227 93.28365 +228 3.46082 +229 25.60861 +231 0.13846 +237 0.42266 +238 6.02615 +239 82.30485 +240 14.67019 +241 2.58255 +242 0.90456 +243 11.55014 +250 0.18221 +255 54.04882 +256 4.849 +257 3.87497 +258 0.23601 +266 0.20441 +267 17.36752 +268 8.12077 +269 1.53421 +283 1.46304 +284 1.98346 +285 100 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +121.026 2.1021 +129.071 0.2002 +133.026 0.6006 +135.041 0.5005 +137.021 2.002 +138.025 0.1001 +139.051 0.2002 +141.066 0.1001 +145.062 0.9009 +147.042 2.1021 +148.049 0.1001 +149.023 0.1001 +153.016 14.21421 +154.023 0.7007 +157.062 2.2022 +158.068 0.1001 +161.058 0.6006 +165.017 5.1051 +166.021 0.6006 +167.047 0.1001 +168.053 0.1001 +169.067 0.1001 +171.042 0.7007 +175.04 0.1001 +175.074 0.1001 +183.026 2.1021 +184.037 0.1001 +185.056 2.5025 +186.062 0.1001 +188.045 0.1001 +189.05 0.4004 +191.029 0.1001 +194.015 0.2002 +195.039 0.1001 +197.055 0.5005 +199.036 0.2002 +201.053 0.2002 +203.038 0.1001 +203.07 0.7007 +212.045 0.4004 +213.051 11.01101 +213.127 0.1001 +214.055 0.9009 +215.063 0.1001 +216.039 0.7007 +217.047 0.5005 +218.056 0.1001 +219.063 0.2002 +223.038 0.3003 +224.043 0.1001 +229.044 2.1021 +230.052 0.5005 +231.061 5.70571 +232.061 0.3003 +234.947 0.2002 +240.036 0.2002 +241.045 6.60661 +242.05 1.1011 +243.062 0.9009 +244.069 0.1001 +245.04 0.3003 +246.046 0.1001 +257.04 0.4004 +258.048 11.21121 +258.154 0.1001 +259.055 5.3053 +260.057 0.5005 +263.051 0.2002 +269.039 2.2022 +270.043 0.2002 +285.032 0.2002 +286.039 0.2002 +287.05 100 +287.214 0.1001 +287.59 0.1001 +288.053 12.31231 +289.057 0.4004 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +123.042 0.7007 +124.015 0.2002 +133.063 0.2002 +149.021 1.4014 +150.025 0.1001 +152.008 3.003 +153.015 1.001 +158.034 0.2002 +163.037 0.1001 +170.018 1.001 +179.032 0.6006 +187.075 0.1001 +197.057 0.3003 +198.064 0.1001 +201.053 0.2002 +211.071 0.2002 +213.051 2.3023 +214.058 0.7007 +215.065 0.1001 +216.04 0.1001 +224.043 0.1001 +225.05 0.4004 +226.06 0.1001 +227.064 0.1001 +229.082 10.01001 +230.086 1.001 +239.065 0.1001 +241.046 1.1011 +242.053 7.20721 +243.057 1.001 +252.037 1.6016 +253.045 8.80881 +254.048 1.2012 +255.06 0.4004 +257.076 0.9009 +261.071 0.1001 +267.059 0.1001 +269.04 6.80681 +270.047 20.62062 +271.051 2.3023 +284.831 0.1001 +284.894 0.1001 +285.071 100 +285.391 0.1001 +285.602 0.1001 +286.074 11.61161 +287.077 0.4004 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798039999498 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +151.037 0.4008 +161.018 0.1002 +178.899 0.1002 +179.031 100 +180.035 6.91383 +181.038 0.1002 +197.042 6.51303 +198.045 0.4008 +235.092 0.8016 +257.076 3.60721 +258.08 0.4008 +299.087 3.40681 +300.089 0.501 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +107.049 100 +108.053 1.62758 +127.038 3.76225 +149.059 21.24599 +169.052 43.7563 +275.092 84.42511 +275.25 4.62208 +276.095 3.42556 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +77.038 1.18736 +79.055 0.87614 +107.049 100 +108.052 2.63031 +123.043 1.52688 +151.037 2.4354 +169.051 1.60547 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798039999498 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +151 0.25923 +179 100 +197 0.11395 +235 0.35186 +257 1.79211 +299 11.14878 +355 0.17263 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798039999498 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +179 100 +235 1.39643 +257 1.43245 +299 84.27756 +355 9.24647 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754320000001 +# MSLevel = MS2 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +41 0.28317 +42 1.05106 +43 0.16118 +44 0.2061 +45 0.86296 +51 0.21613 +55 0.31778 +56 0.37458 +57 0.97517 +60 2.28276 +61 0.12728 +63 0.39228 +65 12.61248 +69 0.71009 +70 0.64404 +73 0.4885 +75 0.1847 +77 26.11513 +79 0.21151 +83 0.76866 +84 1.75146 +85 0.21139 +87 0.17784 +88 0.14713 +91 100 +92 0.36259 +93 0.13571 +98 0.12192 +101 0.14281 +102 2.72939 +103 54.28623 +105 0.69048 +106 2.83292 +109 0.24686 +110 0.31052 +111 1.71175 +115 0.18958 +117 0.15028 +119 0.84746 +124 0.21432 +128 0.20127 +129 0.26687 +130 0.16093 +132 0.21096 +144 0.11308 +147 19.40803 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 219 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.053 0.5005 +115.055 0.7007 +115.075 0.1001 +117.028 0.3003 +117.069 0.4004 +117.085 0.1001 +118.037 0.1001 +119.046 1.1011 +121.027 12.71271 +121.071 0.1001 +122.031 0.8008 +123.036 0.2002 +124.014 0.3003 +125.016 0.1001 +127.049 1.8018 +128.06 3.6036 +129.036 0.3003 +129.066 3.4034 +130.039 0.2002 +130.081 0.1001 +131.048 0.9009 +132.076 0.2002 +133.027 2.5025 +134.031 0.7007 +135.043 1.001 +135.065 0.2002 +135.084 0.1001 +136.011 0.4004 +136.04 0.2002 +137.022 8.40841 +137.039 0.2002 +138.025 1.6016 +139.052 2.5025 +140.057 0.1001 +141.069 1.8018 +142.036 0.2002 +142.073 0.5005 +143.045 0.2002 +143.567 0.1001 +144.049 0.6006 +145.024 0.4004 +145.063 5.50551 +145.171 0.2002 +145.631 0.1001 +146.034 0.3003 +146.063 0.1001 +146.623 0.1001 +147.042 9.70971 +148.045 0.7007 +149.021 0.6006 +153.017 90.09009 +153.109 0.1001 +154.019 4.6046 +154.064 0.1001 +155.027 0.1001 +155.045 0.7007 +155.083 0.1001 +156.052 0.5005 +156.071 0.1001 +157.063 19.51952 +157.55 0.1001 +158.065 1.9019 +159.074 0.1001 +160.05 0.6006 +161.057 5.90591 +162.018 0.1001 +162.057 0.1001 +162.398 0.1001 +163.034 0.6006 +165.017 18.61862 +165.117 0.1001 +166.019 1.6016 +167.022 0.2002 +167.047 0.5005 +168.052 1.001 +169.068 0.4004 +170.067 0.3003 +171.041 6.10611 +171.263 0.1001 +172.041 0.4004 +173.016 0.1001 +173.061 0.4004 +174.023 0.2002 +175.038 0.8008 +175.077 0.6006 +175.146 0.1001 +176.032 0.2002 +177.012 0.1001 +177.049 0.3003 +179.025 0.4004 +179.045 0.1001 +181.008 0.7007 +181.091 0.1001 +183.03 5.4054 +183.184 0.1001 +184.009 0.1001 +184.045 2.002 +184.997 0.1001 +185.056 9.20921 +186.055 1.8018 +187.064 0.3003 +188.038 0.1001 +189.049 1.1011 +191.027 0.2002 +193.015 0.5005 +194.869 0.1001 +195.037 0.8008 +195.356 0.2002 +196.052 0.1001 +197.053 1.2012 +198.063 0.2002 +198.925 0.3003 +199.037 0.4004 +199.096 0.1001 +200.046 0.1001 +201.051 0.7007 +201.094 0.1001 +202.058 1.1011 +203.028 0.3003 +203.067 3.1031 +204.038 0.4004 +205.038 0.1001 +207.025 0.4004 +208.038 0.1001 +210.877 0.1001 +212.042 3.1031 +213.051 48.54855 +213.197 0.1001 +214.057 6.30631 +215.028 0.3003 +215.062 0.4004 +216.038 6.70671 +217.043 1.9019 +217.079 0.1001 +218.022 0.6006 +218.052 0.5005 +219.037 0.2002 +219.06 0.7007 +219.121 0.1001 +220.021 0.2002 +221.05 0.1001 +223.029 0.6006 +224.043 0.9009 +225.054 0.6006 +226.011 0.1001 +227.464 0.1001 +229.047 16.81682 +230.052 3.3033 +230.997 0.2002 +231.061 14.21421 +231.158 0.1001 +232.029 0.5005 +232.063 0.4004 +232.087 0.2002 +234.945 1.1011 +235.055 0.5005 +236.945 0.4004 +240.04 1.4014 +241.045 17.11712 +241.117 0.1001 +241.989 0.1001 +242.052 4.1041 +242.146 0.3003 +243.063 1.9019 +244.036 0.8008 +244.92 0.1001 +245.041 2.2022 +245.12 0.1001 +251.032 0.2002 +252.035 0.6006 +253.044 0.1001 +253.931 0.3003 +256.05 0.1001 +257.04 3.6036 +257.135 0.2002 +258.048 36.93694 +258.172 0.3003 +258.202 0.2002 +258.88 0.1001 +259.055 13.31331 +259.155 0.2002 +260.059 1.2012 +261.871 0.2002 +263.048 0.5005 +263.897 0.1001 +263.928 0.2002 +264.057 0.1001 +269.04 6.40641 +269.117 0.2002 +269.144 0.1001 +270.014 0.1001 +270.046 1.1011 +271.043 0.1001 +272.037 0.3003 +272.065 0.1001 +285.034 2.6026 +286.042 2.5025 +286.115 0.1001 +287.05 100 +287.142 0.8008 +287.177 0.2002 +287.988 0.1001 +288.053 14.61461 +289.075 0.2002 +302.014 0.1001 +307.009 0.1001 +323.055 0.1001 +340.086 0.1001 +352.036 0.1001 +358.695 0.1001 +361.007 0.1001 +364.186 0.1001 +385.913 0.1001 +488.372 0.1001 +503.868 0.1001 +511.638 0.1001 +515.157 0.1001 +534.485 0.1001 +620.324 0.1001 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2802439999577 +# MSLevel = MS2 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +39.021 1.84509 +41.037 2.03873 +43.017 3.87967 +51.023 5.12448 +53.039 6.15284 +55.018 12.73859 +63.021 3.35615 +65.037 60.71922 +66.042 2.21784 +67.053 5.57192 +68.996 25.33195 +71.012 1.04426 +77.036 100 +78.042 4.09405 +79.052 22.09544 +80.057 1.06846 +81.032 10.78147 +89.037 5.43707 +90.045 1.35408 +91.053 73.0982 +92.058 3.3852 +93.033 1.7704 +94.042 3.90041 +95.049 19.8686 +103.056 3.40456 +105.045 7.74551 +107.049 51.32088 +108.052 1.87275 +115.053 30.33887 +116.061 3.81535 +117.069 0.99585 +118.041 2.07261 +119.049 9.6888 +120.057 6.73098 +121.03 4.31743 +123.043 1.18949 +126.044 1.67566 +127.053 7.24066 +128.06 17.98755 +129.068 5.76764 +131.049 6.42462 +139.051 22.14385 +140.058 4.87414 +141.067 5.20194 +144.053 4.10788 +145.06 5.43568 +151.049 3.54772 +152.058 31.72891 +153.065 23.83126 +154.072 4.04703 +155.059 6.05671 +157.062 2.83748 +163.053 11.89488 +164.061 25.12448 +165.069 49.43983 +166.072 3.5249 +168.057 4.40318 +169.062 1.94882 +181.065 20.15906 +182.071 2.45297 + +# SampleName = 3-FORMYLINDOLE +# InChI = InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +# InChIKey = OLNJUISKUQQNIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798439999815 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000000000000110010000000000010000001000101100101000011111000000000000000000000000000 +118.069 55.63217 +146.062 100 + +# SampleName = 5-Hydroxytryptophan +# InChI = InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) +# InChIKey = LDCYZAJDBXYCGN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782439999628 +# MSLevel = MS2 +# NumPeaks = 115 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001110000000111011100010000010100111010101110111111011111000000000000000000000000000 +38.013 0.24124 +39.023 3.70871 +41.042 3.89007 +42.028 1.20618 +43.018 7.84194 +43.054 3.0152 +44.042 0.48247 +45.033 4.94529 +51.019 2.6535 +52.019 0.24124 +53.043 1.93009 +54.04 0.24124 +55.017 5.18744 +55.047 3.37741 +55.063 2.35208 +55.934 2.62361 +56.043 0.48247 +57.028 1.38703 +57.067 1.62817 +58.06 0.24124 +59.036 0.48247 +60.048 0.24124 +61.022 0.48247 +63.016 0.96505 +64.014 0.24124 +65.031 16.13475 +66.047 2.08055 +67.05 8.80446 +68.014 0.72391 +69.069 1.59828 +71.062 0.48247 +71.944 1.08561 +72.939 3.55826 +74.02 1.93009 +76.923 0.24124 +77.038 96.25127 +78.041 15.98278 +79.051 57.19352 +80.051 7.32523 +81.032 1.68845 +82.055 0.60284 +83.08 1.32675 +87.041 0.84448 +88.027 0.48247 +89.038 28.22189 +90.047 8.68288 +91.055 36.78825 +92.052 4.58359 +93.073 4.85461 +94.039 1.80902 +95.054 17.37082 +96.046 0.72391 +102.046 5.42553 +103.056 84.65045 +104.055 18.81459 +105.051 35.46099 +106.066 49.3921 +107.049 82.32017 +108.052 2.32168 +109.084 1.44732 +110.059 0.72391 +111.079 0.48247 +113.035 3.85968 +114.046 4.10081 +114.944 0.48247 +115.051 42.60892 +116.05 44.6302 +117.056 53.29281 +118.065 19.20973 +119.045 2.17123 +119.073 2.23151 +120.079 2.6535 +121.04 1.62817 +121.076 1.05522 +127.049 2.05066 +128.049 7.29483 +129.063 4.885 +129.958 0.48247 +130.064 89.81763 +130.806 1.20618 +131.055 100 +132.054 17.31003 +133.054 72.23911 +133.784 0.48247 +134.062 62.91793 +134.167 0.96505 +135.069 1.44732 +140.053 11.33738 +141.049 7.41641 +142.057 6.99595 +143.066 3.91996 +144.049 15.64843 +144.163 0.48247 +145.05 6.21074 +145.928 0.60284 +146.057 71.22594 +147.053 2.77406 +148.089 1.68845 +150.088 0.48247 +151.062 0.48247 +152.06 0.96505 +153.07 0.48247 +155.062 1.93009 +156.03 1.44732 +157.045 3.85968 +158.056 35.4002 +159.066 35.4002 +160.063 1.56788 +161.058 0.48247 +162.073 1.32675 +175.041 0.24124 +176.111 0.24124 +178.09 0.96505 +190.069 0.72391 +191.073 0.24124 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +95.052 1.20487 +119.049 2.54522 +123.043 57.21032 +139.039 100 +140.042 1.79913 +147.043 22.08863 +151.039 3.14566 +161.062 5.28514 +163.042 2.86233 +165.057 17.15946 +169.052 2.42535 +179.073 4.26807 +181.055 1.65637 +189.058 1.74827 +207.068 16.69815 +249.079 1.73375 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.052 1.37728 +303.049 100 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754320000001 +# MSLevel = MS2 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +41 0.73815 +42 0.811 +43 0.37384 +44 0.40849 +45 0.92623 +51 0.50059 +55 0.62397 +57 0.89115 +60 2.38688 +61 0.12505 +63 0.72845 +64 0.11374 +65 15.3039 +67 0.22809 +68 0.13185 +69 0.72497 +70 0.45449 +71 0.34097 +74 0.23086 +75 0.51316 +77 26.79387 +79 0.2933 +81 0.36543 +84 1.3321 +88 0.57212 +91 100 +92 0.16605 +93 0.15542 +101 0.29232 +102 1.87975 +103 44.22035 +106 2.35394 +110 0.28708 +111 1.46629 +115 0.19955 +116 0.66097 +119 1.11137 +124 0.25449 +127 0.11591 +128 0.29256 +129 0.4109 +147 8.08223 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2721960000308 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +119 5.24912 +131 0.11127 +145 0.16928 +165 0.2123 +173 0.12592 +175 0.20082 +189 0.37306 +190 0.21136 +218 0.72753 +233 22.27395 +247 0.48829 +283 0.25076 +295 0.61107 +309 0.19701 +310 0.11291 +311 0.11621 +321 0.12995 +338 0.18063 +353 100 + +# SampleName = Aloin +# InChI = InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 +# InChIKey = AFHJQYHRLPMKHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782839999945 +# MSLevel = MS2 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000000000011100011000011110011110001011110101001111000000000000000000000000000 +168.045 0.1001 +211.074 11.11111 +212.078 1.2012 +213.078 0.1001 +215.173 0.1001 +221.058 0.2002 +224.124 0.1001 +227.698 0.1001 +228.072 0.1001 +238.822 0.1001 +238.855 0.2002 +239.069 100 +239.188 0.2002 +239.394 0.1001 +240.072 14.21421 +241.074 0.3003 +255.062 0.8008 +256.069 0.6006 +257.079 27.52753 +258.082 3.003 +262.458 0.1001 +262.533 0.1001 +263.073 0.4004 +265.09 0.1001 +269.082 0.4004 +277.084 0.1001 +281.08 0.7007 +285.076 0.3003 +293.079 0.2002 +297.068 0.2002 +305.075 0.3003 +307.072 0.1001 +312.08 0.1001 +350.89 0.2002 +354.104 0.1001 +365.104 0.6006 +382.102 0.1001 +383.113 2.6026 +384.117 0.3003 +401.123 3.4034 +402.124 1.1011 +418.129 0.1001 +419.132 6.70671 +420.141 1.001 +621.579 0.1001 +706.565 0.1001 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2721960000308 +# MSLevel = MS2 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +119 43.9535 +121 0.12203 +125 0.16307 +133 0.98614 +134 0.20686 +138 0.16993 +145 1.70129 +148 0.1538 +149 0.17131 +150 0.40842 +157 0.33663 +159 0.83963 +161 0.17828 +162 0.25454 +163 0.79208 +165 3.53566 +171 0.12077 +172 0.12291 +173 0.9018 +174 0.31946 +175 2.25343 +176 0.11705 +177 0.34793 +185 0.18098 +189 5.1876 +190 1.43564 +192 0.39269 +195 0.11183 +200 0.13248 +201 0.8264 +203 1.08025 +204 0.4967 +205 0.66714 +207 0.53319 +218 7.58735 +219 0.36383 +224 0.11436 +231 0.18043 +232 0.5887 +233 91.20136 +241 0.13514 +244 0.17858 +247 2.99543 +251 0.17628 +268 0.29437 +269 0.11788 +270 0.7584 +277 0.7816 +281 0.25887 +283 2.2424 +293 0.38638 +294 0.24935 +295 7.69928 +298 0.20783 +309 1.28893 +310 0.33569 +311 0.54583 +323 0.5044 +325 0.15862 +335 0.16549 +338 1.36281 +353 100 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +239.992 0.1001 +244.932 0.2002 +258.041 0.1001 +286.831 0.1001 +286.918 0.1001 +287.05 100 +287.321 0.1001 +287.392 0.1001 +288.053 11.71171 +289.056 0.6006 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +115.052 0.6006 +116.061 0.1001 +118.04 2.1021 +119.047 0.3003 +121.026 0.7007 +121.063 0.3003 +123.042 2.1021 +124.014 5.50551 +125.018 0.2002 +126.03 0.1001 +127.053 0.2002 +128.06 0.5005 +129.066 0.5005 +130.039 1.3013 +130.081 0.1001 +131.047 1.3013 +132.053 0.7007 +133.064 2.7027 +134.035 0.1001 +134.07 0.1001 +135.043 0.3003 +137.02 0.4004 +139.043 0.7007 +140.059 0.5005 +141.068 1.6016 +142.072 0.1001 +144.054 0.7007 +145.028 0.1001 +145.062 2.1021 +146.067 0.6006 +147.044 0.3003 +149.022 5.005 +150.028 0.5005 +152.008 16.21622 +153.016 13.11311 +154.019 0.5005 +155.049 0.5005 +156.055 0.2002 +157.063 1.1011 +158.034 12.21221 +159.04 1.6016 +160.049 0.4004 +161.06 0.6006 +161.096 0.2002 +163.036 0.5005 +165.017 0.1001 +165.068 0.2002 +167.036 0.3003 +168.055 3.7037 +169.063 2.3023 +170.019 4.5045 +171.038 1.5015 +171.067 0.1001 +172.048 1.1011 +173.057 0.9009 +174.062 0.1001 +175.038 0.1001 +176.047 0.3003 +177.045 0.1001 +179.033 1.6016 +180.049 0.2002 +181.064 0.4004 +183.046 0.5005 +183.075 0.7007 +184.05 1.1011 +185.057 4.4044 +186.064 4.3043 +187.068 0.9009 +188.057 0.2002 +192.035 0.1001 +195.039 0.2002 +196.049 1.7017 +197.057 10.11011 +198.062 2.4024 +199.042 0.6006 +200.044 1.7017 +201.053 1.4014 +203.032 0.4004 +207.038 0.1001 +210.027 0.2002 +211.061 1.3013 +212.046 1.4014 +212.905 0.1001 +213.051 100 +213.26 0.1001 +213.402 0.1001 +214.057 22.02202 +214.127 0.1001 +215.062 2.1021 +216.038 5.2052 +217.044 0.6006 +224.043 3.7037 +225.051 10.61061 +226.058 3.1031 +227.036 1.5015 +228.037 0.9009 +229.082 19.01902 +230.085 2.2022 +231.084 0.1001 +235.035 0.1001 +239.068 0.2002 +240.048 0.2002 +240.076 0.1001 +241.046 43.54355 +242.053 76.17618 +242.243 0.1001 +242.368 0.1001 +243.057 8.50851 +244.063 0.2002 +252.038 4.6046 +253.046 36.03604 +254.048 4.7047 +255.056 0.5005 +256.033 0.3003 +256.069 0.1001 +257.074 0.5005 +261.068 0.1001 +267.065 0.3003 +269.04 57.05706 +269.217 0.1001 +270.046 33.03303 +271.051 3.9039 +274.042 0.6006 +285.071 15.21522 +286.074 2.1021 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2721960000308 +# MSLevel = MS2 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +97 0.31306 +98 0.13363 +119 100 +120 0.19459 +121 0.56644 +129 0.30017 +131 0.56131 +132 0.18298 +133 4.43989 +134 0.23198 +135 0.29653 +137 0.32729 +138 0.89025 +139 0.13157 +145 3.63674 +146 0.50122 +147 0.18014 +148 0.68443 +149 0.19024 +150 1.84015 +151 0.39258 +157 1.435 +159 3.77932 +160 0.38864 +161 1.88176 +162 1.04069 +163 9.4661 +164 0.61029 +165 13.08779 +169 0.18286 +171 0.23563 +173 3.0403 +174 1.94612 +175 18.06956 +176 1.76764 +177 1.58873 +182 0.15947 +185 0.17283 +187 0.49927 +189 21.29608 +190 10.52261 +191 1.05517 +192 1.40071 +197 0.31997 +199 0.65294 +200 0.38563 +201 1.42073 +203 7.58755 +204 2.85596 +205 2.01037 +207 1.72498 +208 0.36215 +209 0.63618 +211 0.35379 +213 0.49776 +217 1.285 +218 25.17148 +219 1.10338 +223 0.10076 +225 0.10426 +231 1.04601 +232 2.58759 +233 91.16499 +238 0.13534 +239 0.30226 +241 1.12711 +242 0.59225 +247 5.85542 +251 1.66594 +253 1.0814 +254 0.14762 +255 0.61624 +257 0.1708 +259 0.21571 +265 0.27433 +266 0.15664 +267 0.64724 +268 0.19398 +269 0.69044 +270 2.29327 +277 2.09463 +281 0.40799 +282 0.29677 +283 6.75985 +291 0.11914 +293 0.96099 +295 24.06269 +296 1.09743 +297 0.10492 +309 0.81209 +310 1.7533 +311 3.21641 +321 0.22428 +323 2.16353 +325 0.62525 +337 0.36949 +338 0.38599 +353 20.59917 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +123.043 0.1002 +149.022 0.2004 +152.008 0.3006 +153.017 0.1002 +170.019 0.1002 +213.051 0.2004 +229.083 1.80361 +230.086 0.1002 +241.047 0.1002 +242.054 0.7014 +252.038 0.2004 +253.046 1.40281 +254.049 0.1002 +257.076 0.4008 +269.04 0.8016 +270.048 3.90782 +271.051 0.3006 +285.071 100 +285.342 0.1002 +285.434 0.1002 +286.075 11.92385 +287.077 0.4008 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2717040000043 +# MSLevel = MS2 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +121.064 0.1001 +129.052 0.1001 +147.042 1.7017 +148.046 0.1001 +153.016 14.31431 +154.02 0.7007 +171.027 1.8018 +172.03 0.1001 +179.032 0.5005 +195.026 1.7017 +196.029 0.1001 +219.025 1.3013 +220.03 0.1001 +231.06 0.4004 +245.041 0.5005 +249.038 0.1001 +255.068 0.1001 +261.035 0.7007 +263.052 1.6016 +264.053 0.2002 +271.054 0.1001 +273.072 100 +274.075 12.41241 +275.077 0.4004 +279.046 0.3003 +281.062 0.4004 +285.071 1.3013 +286.075 0.1001 +297.068 1.1011 +298.073 0.1001 +315.082 1.4014 +316.087 0.2002 +339.081 1.8018 +340.087 0.2002 +351.081 0.5005 +363.079 0.2002 +365.096 0.5005 +369.091 0.1001 +381.091 0.3003 +383.109 0.4004 +384.112 0.1001 +399.104 0.3003 +401.114 0.1001 +417.115 0.2002 +435.123 0.1001 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2802439999577 +# MSLevel = MS2 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +43.017 1.74877 +55.018 5.53559 +65.037 8.77378 +67.053 2.10359 +68.996 11.47992 +71.011 1.20507 +77.037 21.92037 +79.052 14.253 +81.032 4.82382 +91.053 57.75194 +92.059 2.54863 +93.033 1.33897 +95.049 6.81818 +105.049 3.4919 +107.049 100 +108.053 3.31818 +109.028 2.90345 +110.036 1.19098 +111.044 1.37315 +115.054 7.72375 +117.069 1.3802 +119.05 7.55814 +120.058 15.42636 +121.029 7.66032 +123.043 3.57294 +127.052 2.18464 +128.06 4.19662 +129.069 4.67583 +131.05 3.1561 +135.044 6.26498 +136.052 4.9401 +139.051 2.08844 +141.066 7.70613 +144.052 3.65046 +145.06 5.48273 +152.058 5.70472 +153.066 15.38055 +154.074 5.22199 +155.08 8.87245 +157.063 2.27097 +164.061 5.36998 +165.069 53.34743 +166.074 4.30937 +168.056 4.85201 +169.065 1.39077 +181.066 9.96124 +182.074 4.58069 +183.081 3.14412 +193.071 1.63953 +194.074 1.42706 +210.072 2.0303 +211.081 1.2086 + +# SampleName = Ononin +# InChI = InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +# InChIKey = MGJLSBDCWOSMHL-MIUGBVLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782839999945 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +213.094 2.66063 +226.062 1.17072 +237.055 2.87273 +253.052 1.9652 +254.059 4.13509 +269.081 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65.038 1.33181 +67.018 2.75712 +68.997 4.78147 +89.038 1.18721 +91.054 29.49554 +95.013 1.27202 +103.054 1.38835 +105.034 1.54599 +107.048 4.78147 +109.026 2.10481 +111.006 3.6421 +115.052 5.83279 +117.067 3.60622 +119.047 19.93912 +121.026 12.87236 +127.05 1.23288 +128.059 2.32442 +129.067 2.74734 +131.048 9.39878 +133.03 1.79713 +135.042 4.07697 +137.022 4.06067 +141.068 20.58056 +144.054 2.60274 +145.027 17.18852 +147.043 5.73168 +149.021 29.36508 +150.028 2.87236 +151.051 1.13394 +152.06 2.2581 +153.015 100 +154.02 1.3155 +155.05 4.46619 +157.064 1.88193 +159.046 15.90563 +163.041 1.3242 +165.02 11.03501 +168.059 1.58621 +169.066 28.35399 +173.061 5.50772 +175.077 3.68015 +178.028 1.07067 +181.068 1.56338 +183.044 5.39791 +185.062 2.33312 +187.074 10.24244 +191.037 2.15917 +197.061 27.74516 +198.067 1.44923 +200.048 5.1359 +201.055 4.30202 +211.041 1.77865 +213.056 3.94216 +215.07 54.37052 +216.069 1.71885 +225.053 6.81452 +226.06 1.79496 +227.068 1.61992 +228.039 2.23309 +229.049 1.78408 +242.057 3.16591 +243.065 35.58382 +253.049 21.67863 +271.057 37.16025 + +# SampleName = Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-DZGCQCFKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.274167999924 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +55.019 4.05412 +65.039 0.86824 +67.055 2.276 +68.997 2.50353 +77.038 0.73459 +83.051 1.67224 +91.055 2.71529 +93.035 2.68 +95.051 3.41412 +97.03 1.02047 +105.035 1.71694 +107.049 1.11929 +111.044 8.17647 +115.054 4.99765 +119.049 18.38118 +121.027 1.71106 +123.042 100 +124.046 1.97953 +127.038 1.65106 +131.047 1.55459 +133.064 3.47059 +135.044 1.20871 +137.026 3.77882 +139.039 94.44706 +140.043 1.97341 +143.049 8.60471 +147.044 32.98823 +148.047 0.90753 +149.06 0.93882 +151.057 3.42353 +153.056 1.16071 +159.047 1.28871 +161.063 19.00706 +163.043 2.34282 +165.059 3.84941 +177.059 2.36941 +179.074 3.07765 +189.061 3.58353 +207.071 1.6 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +147.064 1.4552 +303.05 100 +449.11 5.82424 +465.102 57.98392 +611.159 64.87651 +611.364 2.64704 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +51.024 16.27149 +63.024 2.47964 +64.032 8.1448 +77.039 100 +79.058 3.07692 +92.027 70.55204 +95.053 13.99095 +105.044 6.75113 +135.045 5.37557 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740400000271 +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +153.02 1.08118 +287.056 100 +288.062 4.66012 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740400000271 +# MSLevel = MS2 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +55.019 1.67805 +63.023 0.90146 +67.018 20.25756 +68.997 29.9944 +77.039 3.90705 +79.055 4.26764 +81.035 2.80683 +83.014 1.51904 +87.022 0.99104 +89.039 31.01344 +91.054 0.95633 +97.03 3.72788 +103.054 0.93673 +105.035 1.9972 +107.049 3.53471 +109.027 2.58679 +111.008 3.57055 +115.053 11.43897 +117.033 24.49608 +121.029 1.06215 +125.024 3.62094 +127.049 4.66573 +128.06 12.61478 +129.066 5.1047 +131.048 1.61926 +133.027 1.96361 +135.043 25.15677 +137.025 17.80515 +139.054 19.73124 +143.045 2.66349 +145.062 2.61646 +147.042 2.57559 +153.018 100 +154.023 2.84826 +155.056 3.64894 +157.065 5.95745 +161.026 26.45017 +167.053 2.84826 +168.06 1.17973 +171.047 6.73012 +179.04 1.36226 +184.058 2.10358 +185.064 4.79115 +187.044 1.1467 +195.048 2.53919 +203.038 1.03583 +212.05 3.42553 +213.059 4.82643 +229.052 1.56775 +240.044 1.64334 +241.054 7.43561 +287.055 4.64894 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2748000000047 +# MSLevel = MS2 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +55.02 6.14035 +65.04 4.03051 +68.999 3.41876 +81.036 3.8749 +89.04 1.582 +91.056 39.57284 +93.036 1.37757 +105.035 4.63463 +106.042 2.70175 +109.029 2.91381 +115.054 5.43707 +118.041 2.81465 +119.05 21.66285 +121.028 12.0778 +127.052 3.09992 +128.061 28.4058 +129.069 19.54233 +131.049 10.63921 +133.028 7.89779 +134.036 6.8299 +137.023 100 +138.027 2.83448 +141.071 5.72082 +143.086 11.83524 +144.061 1.62471 +145.029 15.83524 +147.044 2.32189 +149.024 9.97407 +151.054 4.17086 +152.062 39.49657 +153.07 59.90847 +154.075 3.7788 +155.062 5.47368 +156.059 1.35515 +157.066 20.74752 +158.071 1.00488 +165.074 3.93745 +167.04 1.06941 +168.06 1.46865 +169.069 7.29062 +170.076 2.60107 +171.084 23.66133 +175.043 2.35545 +179.065 1.13654 +181.069 98.55072 +182.076 11.3013 +184.057 13.10602 +185.064 3.14569 +197.064 12.52937 +198.071 8.94432 +199.078 98.56598 +200.082 4.99924 +209.067 13.40198 +210.072 4.42715 +211.079 3.0389 +212.052 2.99619 +213.059 1.2868 +225.055 2.36918 +226.063 4.6804 +227.07 45.75133 +228.074 2.2029 +237.056 30.98398 +238.06 1.71777 +255.068 47.29214 +256.072 2.67124 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781560000408 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +135.043 0.9018 +145.026 1.70341 +146.032 0.1002 +162.032 0.1002 +162.944 0.1002 +163.037 100 +163.25 0.1002 +164.041 7.51503 +165.042 0.2004 +181.047 0.6012 +337.086 1.90381 +338.092 0.2004 +355.098 1.60321 +356.101 0.2004 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +121.027 0.4004 +133.027 0.1001 +137.022 0.3003 +147.043 0.2002 +153.016 1.9019 +154.018 0.1001 +157.063 0.1001 +165.017 1.1011 +171.039 0.1001 +183.027 0.5005 +185.058 0.2002 +197.057 0.1001 +203.067 0.1001 +213.053 2.002 +214.056 0.3003 +229.049 0.2002 +231.062 1.6016 +232.069 0.1001 +241.045 1.9019 +242.052 0.2002 +243.061 0.1001 +245.042 0.2002 +258.048 2.7027 +259.055 1.5015 +260.059 0.1001 +263.051 0.1001 +269.041 0.5005 +270.048 0.1001 +286.036 0.1001 +286.806 0.1001 +286.911 0.1001 +287.051 100 +287.233 0.1001 +287.424 0.1001 +288.053 12.11211 +289.056 0.6006 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2717040000043 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.053 0.3003 +147.062 0.1001 +153.016 0.3003 +255.083 0.2002 +263.049 0.1001 +272.87 0.1001 +273.071 100 +274.074 10.31031 +275.077 0.3003 +281.06 0.5005 +285.072 0.1001 +297.066 0.3003 +309.112 0.5005 +315.08 3.1031 +316.084 0.4004 +339.079 0.9009 +340.085 0.1001 +369.091 0.1001 +381.089 0.2002 +383.105 1.4014 +384.11 0.2002 +399.102 0.3003 +401.116 2.3023 +402.119 0.3003 +417.111 2.4024 +418.115 0.4004 +419.127 6.00601 +420.13 1.001 +425.11 0.1001 +435.121 7.70771 +436.125 1.2012 +443.125 0.2002 +459.121 0.2002 +461.136 0.2002 +527.147 0.1001 +545.155 0.2002 +563.166 0.1001 +581.177 0.7007 +582.181 0.1001 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798039999498 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +151.035 0.1001 +178.911 0.1001 +179.031 100 +180.035 6.30631 +181.037 0.2002 +197.041 6.70671 +198.044 0.5005 +235.093 2.2022 +236.097 0.2002 +257.076 4.1041 +258.08 0.5005 +299.086 46.44645 +300.089 7.00701 +301.093 0.2002 +355.148 1.9019 +356.151 0.4004 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2754320000001 +# MSLevel = MS2 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +39 0.2408 +40 0.16007 +41 0.45619 +42 0.71283 +43 0.50045 +44 0.60255 +45 0.75501 +47 0.18095 +51 0.70354 +55 0.45757 +56 0.4006 +57 1.09192 +60 1.10865 +61 0.25841 +63 1.15842 +64 0.22591 +65 28.92676 +67 0.56015 +69 0.63159 +75 0.18186 +77 28.28937 +82 0.12696 +84 1.44521 +85 0.19103 +91 100 +97 0.22697 +101 0.51298 +102 1.15793 +103 17.35203 +106 0.80813 +107 0.12484 +109 0.15024 +111 0.51745 +117 0.13066 +119 0.52044 +129 0.30165 +132 0.41595 +147 2.31583 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740400000271 +# MSLevel = MS2 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +67.018 2.57309 +68.996 1.98486 +89.038 1.6187 +107.048 1.23989 +111.007 2.33672 +117.032 5.64586 +125.02 1.04437 +135.043 24.03069 +137.023 7.373 +139.054 1.29173 +153.018 77.35849 +154.022 1.78457 +157.065 1.48041 +161.026 9.04624 +171.042 2.26415 +179.039 3.58905 +185.065 2.16255 +203.04 1.57412 +213.059 3.23865 +231.067 1.18122 +241.054 11.39125 +245.049 1.62347 +269.048 4.86212 +287.055 100 +288.06 5.18764 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740399999702 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +153.019 0.1001 +213.051 0.3003 +231.06 0.3003 +241.046 0.3003 +244.933 0.1001 +258.049 0.6006 +259.055 0.2002 +269.044 0.1001 +287.05 100 +287.428 0.1001 +288.054 11.91191 +289.056 0.5005 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2717040000043 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.052 1.25321 +147.064 1.87885 +273.076 100 +309.117 2.78218 +315.087 2.41768 +401.135 1.4205 +417.121 2.53037 +419.139 13.91442 +435.133 10.23948 +563.182 1.10055 +581.187 33.70312 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798039999498 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +179.031 20.62062 +180.035 1.2012 +197.042 1.5015 +198.045 0.1001 +235.093 1.7017 +236.097 0.2002 +257.076 0.8008 +299.086 100 +299.451 0.1001 +300.09 14.01401 +301.092 0.4004 +355.148 16.71672 +356.151 3.2032 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +# InChIKey = JUVIOZPCNVVQFO-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744240000588 +# MSLevel = MS2 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +135.041 0.1001 +139.073 0.6006 +147.042 0.1001 +155.068 0.1001 +161.059 0.1001 +167.068 2.6026 +168.073 0.2002 +175.072 0.2002 +179.067 2.4024 +180.068 0.1001 +189.088 2.002 +190.092 0.2002 +191.068 1.3013 +192.075 7.60761 +193.082 1.4014 +195.073 0.4004 +198.066 0.1001 +203.067 5.50551 +204.07 0.5005 +207.098 0.1001 +213.088 18.61862 +214.091 1.9019 +215.071 0.1001 +215.096 0.2002 +217.082 0.2002 +219.061 0.6006 +220.07 0.8008 +221.115 0.2002 +223.069 0.1001 +229.083 0.2002 +233.115 0.1001 +241.082 8.90891 +242.086 1.001 +245.115 0.1001 +257.114 0.1001 +299.086 0.2002 +311.086 0.1001 +312.093 0.2002 +327.08 0.5005 +335.117 0.1001 +336.13 0.1001 +339.134 0.1001 +364.124 0.1001 +365.137 0.1001 +367.148 7.20721 +368.153 1.2012 +377.133 0.8008 +378.138 0.1001 +380.118 0.1001 +394.748 0.1001 +394.838 0.1001 +394.927 0.1001 +395.142 100 +395.415 0.1001 +395.644 0.1001 +396.146 20.12012 +397.15 0.9009 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2768600001609 +# MSLevel = MS2 +# NumPeaks = 199 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +130.063 0.2002 +131.072 0.3003 +132.081 0.1001 +139.074 0.4004 +143.071 0.3003 +144.079 0.2002 +147.079 0.1001 +148.074 0.9009 +149.071 0.1001 +150.089 0.1001 +152.045 0.6006 +158.059 0.1001 +159.067 0.8008 +160.075 1.001 +161.079 0.2002 +162.089 0.4004 +163.077 0.1001 +164.102 0.1001 +166.085 0.1001 +167.07 0.6006 +169.084 0.1001 +172.075 0.2002 +173.079 0.1001 +174.09 30.83083 +175.091 2.6026 +176.105 0.9009 +177.102 0.1001 +178.085 0.4004 +181.082 0.1001 +185.078 0.3003 +186.09 0.5005 +187.085 0.2002 +188.105 1.5015 +189.104 0.2002 +190.085 0.5005 +192.1 4.5045 +193.097 0.5005 +194.91 0.1001 +195.063 68.66867 +196.067 4.9049 +197.072 0.1001 +198.091 0.2002 +199.094 0.2002 +200.105 1.6016 +201.102 0.4004 +202.115 0.1001 +204.1 1.7017 +205.101 0.2002 +206.116 0.1001 +207.101 0.2002 +210.1 0.4004 +211.094 0.2002 +212.104 0.7007 +213.1 0.2002 +214.109 0.9009 +215.115 2.9029 +216.118 0.4004 +218.114 0.1001 +219.101 0.1001 +222.11 1.2012 +224.125 9.90991 +225.127 0.9009 +226.118 0.5005 +227.117 0.8008 +228.123 0.6006 +229.13 1.1011 +230.129 0.1001 +235.101 0.1001 +236.125 23.72372 +237.127 2.5025 +238.122 1.2012 +239.125 0.2002 +240.119 0.1001 +241.123 0.1001 +242.13 0.6006 +247.099 0.1001 +248.108 0.4004 +249.109 0.3003 +250.12 0.6006 +251.122 0.3003 +252.129 0.5005 +253.131 1.1011 +254.135 1.1011 +255.12 0.3003 +258.109 0.1001 +260.105 0.1001 +261.113 0.1001 +262.119 0.6006 +263.125 0.2002 +264.132 0.4004 +265.13 0.5005 +266.136 0.3003 +267.142 0.5005 +274.126 0.4004 +275.126 0.3003 +276.134 1.3013 +277.139 0.3003 +278.146 0.1001 +279.144 0.3003 +280.136 0.1001 +281.159 0.5005 +284.126 0.3003 +286.136 0.3003 +287.137 0.3003 +288.135 1.3013 +289.141 0.6006 +290.117 0.9009 +291.134 0.2002 +292.124 0.1001 +294.141 0.2002 +296.125 0.1001 +297.134 0.1001 +298.126 0.1001 +301.105 0.1001 +302.116 0.2002 +304.129 1.4014 +305.157 0.8008 +306.16 0.5005 +307.14 0.1001 +308.147 0.5005 +309.138 0.3003 +310.139 0.2002 +316.13 0.9009 +317.133 0.1001 +318.136 0.1001 +319.117 0.1001 +320.153 0.2002 +321.145 0.1001 +322.142 2.002 +323.144 0.3003 +324.154 0.2002 +333.155 2.5025 +334.147 1.1011 +335.149 0.1001 +336.155 8.40841 +337.163 1.8018 +338.173 0.3003 +339.164 0.2002 +340.152 0.3003 +341.181 0.2002 +347.173 0.4004 +348.156 4.3043 +349.157 0.7007 +350.159 0.3003 +352.156 0.1001 +353.125 0.2002 +354.165 1.3013 +355.171 0.2002 +365.182 25.42543 +366.182 5.1051 +367.184 0.4004 +368.175 6.30631 +369.181 1.2012 +370.188 0.1001 +379.197 0.5005 +380.182 2.5025 +381.181 0.8008 +382.181 0.4004 +383.189 0.1001 +386.191 0.4004 +395.192 0.3003 +396.197 0.1001 +396.671 0.1001 +396.93 0.1001 +397.208 100 +397.63 0.1001 +397.751 0.1001 +397.837 0.1001 +397.956 0.1001 +398.211 17.71772 +399.209 0.6006 +402.151 0.7007 +403.147 0.1001 +404.165 0.7007 +405.172 0.1001 +413.203 1.4014 +414.206 0.3003 +416.166 0.4004 +422.182 0.1001 +434.177 2.7027 +435.18 0.5005 +436.192 6.60661 +437.195 1.2012 +448.192 35.73573 +449.196 6.30631 +450.202 0.3003 +548.224 0.1001 +559.235 0.3003 +560.229 0.2002 +577.249 3.3033 +578.253 1.001 +580.246 0.1001 +581.251 0.1001 +591.264 0.2002 +592.254 0.3003 +593.259 0.1001 +609.275 28.32833 +610.279 8.20821 +611.281 0.3003 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2768600001609 +# MSLevel = MS2 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.089 0.9009 +192.1 0.1001 +195.062 5.2052 +196.066 0.3003 +215.115 0.2002 +224.125 0.3003 +236.125 1.001 +333.153 0.1001 +336.154 0.2002 +348.156 0.1001 +354.163 0.1001 +365.18 1.7017 +366.179 0.3003 +368.174 0.5005 +369.176 0.1001 +380.182 0.2002 +397.207 24.02402 +398.21 4.2042 +399.209 0.1001 +413.203 0.2002 +434.176 0.2002 +436.191 0.9009 +437.192 0.1001 +448.19 2.8028 +449.194 0.4004 +577.246 1.1011 +578.249 0.3003 +591.262 0.1001 +592.251 0.1001 +608.793 0.1001 +609.273 100 +609.853 0.1001 +609.946 0.1001 +610.276 25.62562 +611.279 1.3013 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2717040000043 +# MSLevel = MS2 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.053 0.2002 +147.044 0.4004 +153.016 5.60561 +154.02 0.2002 +171.026 0.6006 +179.031 0.3003 +195.026 0.8008 +219.026 0.4004 +231.061 0.2002 +245.041 0.2002 +261.034 0.2002 +263.051 1.001 +264.053 0.1001 +273.072 100 +274.075 11.21121 +275.077 0.4004 +279.046 0.1001 +281.061 0.5005 +285.071 0.9009 +286.076 0.1001 +297.067 0.9009 +298.071 0.1001 +299.071 0.1001 +315.082 2.2022 +316.085 0.3003 +339.081 2.002 +340.084 0.3003 +351.082 0.3003 +363.08 0.1001 +365.096 0.4004 +369.093 0.2002 +381.091 0.4004 +383.107 1.001 +384.108 0.1001 +399.103 0.5005 +400.104 0.1001 +401.116 0.4004 +417.111 0.6006 +418.115 0.1001 +419.127 0.4004 +435.123 0.6006 +436.13 0.1001 + +# SampleName = 3,4,5-TRIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ +# InChIKey = YTFVRYKNXDADBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100000000000111011010011010100101101111000000000000000000000000000 +147.042 0.2002 +148.05 0.1001 +149.057 0.1001 +161.057 0.1001 +162.065 0.6006 +163.07 0.5005 +164.077 0.1001 +165.087 0.1001 +167.068 0.2002 +169.083 0.6006 +175.037 0.1001 +176.044 0.1001 +177.052 0.3003 +178.06 0.6006 +179.067 0.4004 +180.075 0.2002 +189.052 0.5005 +190.06 5.3053 +191.035 2.2022 +192.038 0.3003 +193.083 4.2042 +194.087 0.3003 +195.099 0.5005 +197.078 1.3013 +198.082 0.1001 +205.047 0.2002 +206.054 5.80581 +207.06 1.001 +208.07 3.1031 +209.075 0.5005 +220.907 0.1001 +221.078 100 +222.081 9.20921 +223.08 0.4004 +224.064 0.6006 +239.088 11.61161 +240.091 1.1011 + +# SampleName = CHELIDONINE +# InChI = InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 +# InChIKey = GHKISGDRQRSCII-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2787080000012 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000001000001001000000010110000001001110110011000100110100001111011110001000011110011110101011011111111111000000000000000000000000000 +247.072 0.5005 +265.081 0.1001 +275.067 5.005 +276.07 0.6006 +293.076 0.1001 +295.093 0.8008 +296.096 0.1001 +305.077 7.30731 +306.081 1.001 +323.087 6.40641 +324.091 0.9009 +336.12 1.3013 +337.122 0.2002 +353.866 0.1001 +354.13 100 +354.568 0.1001 +355.133 16.11612 +356.134 0.3003 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-QHQSXHFQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793240000237 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +234.124 0.1001 +277.166 1.7017 +278.17 0.2002 +294.969 0.1001 +295.176 100 +296.18 15.11512 +297.183 0.2002 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2717040000043 +# MSLevel = MS2 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.053 0.3003 +147.056 0.1001 +153.017 1.6016 +171.027 0.2002 +179.032 0.1001 +195.026 0.3003 +219.025 0.1001 +231.067 0.1001 +245.04 0.1001 +255.081 0.1001 +261.035 0.1001 +263.05 0.3003 +272.853 0.1001 +273.071 100 +274.074 11.11111 +275.076 0.4004 +281.061 0.6006 +285.072 0.4004 +297.066 0.7007 +299.071 0.1001 +315.081 2.9029 +316.084 0.4004 +339.079 1.6016 +340.083 0.2002 +351.08 0.1001 +365.094 0.2002 +369.09 0.2002 +381.09 0.4004 +383.105 1.9019 +384.11 0.2002 +399.101 0.6006 +400.105 0.1001 +401.116 1.2012 +402.12 0.2002 +407.097 0.1001 +417.112 1.6016 +418.114 0.3003 +419.126 1.6016 +420.13 0.2002 +435.122 3.003 +436.125 0.5005 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-QHQSXHFQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793240000237 +# MSLevel = MS2 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +122.096 0.1001 +124.11 0.1001 +130.063 1.9019 +131.067 0.1001 +132.078 0.2002 +134.094 0.5005 +135.102 0.1001 +136.108 0.5005 +138.126 0.2002 +142.063 0.7007 +143.069 0.5005 +144.078 0.6006 +154.063 0.9009 +155.071 0.1001 +156.079 1.2012 +157.083 0.1001 +158.059 0.1001 +159.067 0.2002 +166.063 0.2002 +166.12 0.9009 +167.07 0.2002 +168.078 1.6016 +169.077 0.6006 +170.091 0.2002 +171.093 0.1001 +172.075 0.4004 +180.078 0.6006 +181.076 0.2002 +182.093 0.1001 +183.089 0.3003 +184.075 0.2002 +192.079 0.1001 +194.093 0.3003 +195.094 0.2002 +196.108 0.5005 +197.104 0.8008 +198.11 0.1001 +204.077 0.2002 +205.084 0.1001 +206.093 0.5005 +207.096 0.3003 +208.108 0.6006 +209.107 0.4004 +210.118 0.2002 +214.119 0.1001 +217.084 0.1001 +218.094 0.3003 +219.098 0.4004 +220.108 0.6006 +221.106 0.6006 +222.117 1.1011 +223.119 1.8018 +224.131 0.5005 +231.102 0.1001 +232.107 0.4004 +233.11 0.2002 +234.124 2.5025 +235.121 2.002 +236.132 1.7017 +237.134 0.2002 +238.151 0.2002 +246.124 0.5005 +247.125 0.2002 +248.139 1.6016 +249.137 0.7007 +250.149 0.2002 +252.133 0.8008 +253.134 0.1001 +260.139 0.1001 +265.165 0.1001 +266.151 0.5005 +267.178 0.4004 +275.151 0.2002 +277.165 28.02803 +278.168 4.5045 +295.175 100 +295.511 0.1001 +296.179 15.01502 +297.183 0.2002 + +# SampleName = Laudanosine +# InChI = InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +# InChIKey = KGPAYJZAMGEDIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743440000522 +# MSLevel = MS2 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000010110001000001110110100110011111000000011011011111111011011111111111000000000000000000000000000 +135.043 0.1002 +136.051 0.3006 +139.074 0.1002 +145.065 0.1002 +150.065 0.4008 +151.074 11.82365 +152.077 0.8016 +158.071 0.9018 +159.077 0.3006 +162.088 0.1002 +163.074 0.2004 +165.089 4.50902 +166.093 0.3006 +173.081 0.1002 +174.066 2.10421 +175.074 0.3006 +176.09 0.1002 +177.088 0.6012 +178.088 0.1002 +179.102 0.1002 +188.102 0.3006 +189.089 19.73948 +190.09 2.30461 +191.094 1.002 +192.099 0.6012 +193.107 0.2004 +194.115 0.1002 +203.103 0.3006 +204.102 0.1002 +205.106 0.1002 +205.984 0.1002 +206.115 100 +207.118 9.81964 +208.121 0.2004 +220.131 0.3006 +223.108 0.2004 +224.117 0.3006 +240.112 0.2004 +241.118 0.1002 +251.104 0.1002 +252.111 0.3006 +253.118 0.2004 +254.108 0.1002 +255.134 1.002 +256.137 0.1002 +263.104 0.1002 +264.111 0.6012 +265.115 0.3006 +266.123 0.2004 +267.13 0.1002 +268.106 0.6012 +269.12 0.3006 +270.122 0.1002 +280.107 0.3006 +281.113 1.002 +282.118 0.2004 +283.129 1.1022 +284.137 1.002 +285.132 0.2004 +287.16 0.1002 +295.129 1.40281 +296.137 7.91583 +297.137 1.50301 +298.126 0.3006 +299.126 0.4008 +300.132 0.9018 +301.139 0.4008 +310.149 0.1002 +312.132 2.90581 +313.135 0.501 +314.147 0.1002 +315.155 3.90782 +316.158 0.501 +325.138 0.1002 +326.164 0.2004 +327.155 21.94389 +328.159 3.80762 +329.169 0.9018 +330.173 0.1002 +341.171 0.1002 +343.173 0.3006 +358.197 21.24249 +359.2 3.80762 +360.199 0.1002 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-QHQSXHFQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793240000237 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +130.063 0.3003 +156.079 0.1001 +166.12 0.2002 +168.079 0.1001 +206.095 0.1001 +222.118 0.1001 +223.12 0.3003 +234.124 0.5005 +235.123 0.3003 +236.132 0.2002 +246.123 0.1001 +248.139 0.3003 +249.136 0.1001 +252.136 0.2002 +266.154 0.1001 +267.18 0.1001 +277.166 8.70871 +278.169 1.2012 +294.915 0.1001 +294.991 0.1001 +295.176 100 +295.485 0.1001 +296.179 14.31431 +297.182 0.1001 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +215.066 0.3003 +243.061 0.4004 +253.045 0.1001 +270.848 0.1001 +271.055 100 +272.058 12.71271 +273.061 0.9009 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2717040000043 +# MSLevel = MS2 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +119.047 0.1001 +121.063 0.1001 +129.053 0.1001 +147.042 4.6046 +148.046 0.3003 +151.038 0.1001 +153.016 28.92893 +154.02 1.7017 +165.016 0.3003 +171.026 3.3033 +172.031 0.2002 +177.016 0.1001 +179.031 0.9009 +189.05 0.1001 +191.031 0.1001 +195.026 2.8028 +196.027 0.1001 +203.03 0.1001 +219.025 2.4024 +220.028 0.2002 +231.054 0.9009 +233.043 0.1001 +237.036 0.1001 +243.025 0.2002 +245.041 1.2012 +246.046 0.1001 +249.036 0.3003 +255.062 0.3003 +261.035 1.1011 +262.04 0.1001 +263.05 1.9019 +264.055 0.2002 +271.053 0.1001 +272.059 0.1001 +273.071 100 +274.075 12.91291 +275.078 0.4004 +279.046 0.4004 +281.061 0.2002 +285.071 1.4014 +286.075 0.2002 +297.069 1.2012 +298.073 0.1001 +315.081 0.7007 +316.084 0.1001 +323.084 0.1001 +339.082 1.3013 +340.085 0.2002 +351.079 0.5005 +352.085 0.1001 +363.079 0.1001 +365.097 0.3003 +369.091 0.1001 +381.092 0.2002 +383.108 0.1001 +399.104 0.1001 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2768600001609 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +195.062 0.1001 +397.205 0.6006 +609.272 100 +609.766 0.1001 +609.889 0.1001 +610.275 25.02502 +611.277 1.2012 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +114.044 0.2002 +115.052 32.63263 +116.055 3.1031 +117.056 0.2002 +127.052 0.2002 +128.059 2.2022 +129.067 2.7027 +130.068 0.5005 +139.054 0.3003 +140.048 4.004 +141.055 3.4034 +142.063 11.71171 +143.068 1.4014 +145.064 0.4004 +146.059 0.1001 +154.063 2.9029 +155.071 1.6016 +156.079 3.2032 +157.08 0.3003 +166.063 1.6016 +167.062 4.8048 +168.066 27.42743 +169.069 2.6026 +181.074 4.4044 +182.082 21.82182 +182.938 0.1001 +183.089 100 +183.379 0.1001 +184.092 11.31131 +185.069 1.3013 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2784359999787 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +118.086 0.3003 +128.048 0.4004 +130.064 100 +131.066 6.80681 +132.071 0.1001 +146.058 0.3003 +158.059 0.6006 +229.131 18.01802 +230.134 2.002 +257.125 0.1001 +275.137 0.6006 +276.138 0.1001 + +# SampleName = Ononin +# InChI = InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +# InChIKey = MGJLSBDCWOSMHL-MIUGBVLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782839999945 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +98.983 1.29636 +107.047 5.29592 +108.018 0.71591 +118.038 14.30951 +133.06 2.26874 +136.013 6.93994 +137.021 5.11618 +152.059 0.82288 +153.068 0.88426 +154.024 1.36914 +156.056 1.61201 +158.073 0.66769 +163.04 2.30162 +169.065 1.21569 +170.074 2.21087 +181.068 4.19421 +182.076 2.31477 +185.101 0.75537 +195.083 1.35116 +197.061 10.35511 +198.07 4.92766 +209.064 0.91846 +213.093 29.52652 +225.053 6.97501 +226.061 23.60807 +237.055 35.879 +241.087 1.46997 +253.05 28.53573 +254.059 34.15607 +269.081 100 +270.086 0.87988 + +# SampleName = Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-DZGCQCFKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.274167999924 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +95.05 1.29185 +119.049 2.7165 +123.043 57.05191 +127.038 1.25343 +139.038 100 +140.042 1.8121 +147.044 23.00516 +151.04 3.24114 +153.055 0.91757 +161.063 5.96312 +163.043 3.15004 +165.058 17.89046 +169.053 2.56613 +179.075 4.52969 +181.055 1.74844 +189.061 1.93173 +207.07 18.38437 +249.08 1.78356 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +53.042 1.57635 +55.019 13.22618 +65.039 7.29851 +67.018 3.07692 +67.055 5.02296 +68.998 9.70379 +69.033 1.91389 +71.014 0.98932 +77.039 7.98852 +79.055 1.2744 +81.07 0.81711 +83.051 3.10907 +91.055 14.19059 +93.035 5.124 +95.051 4.12514 +97.03 1.64983 +103.056 1.59931 +105.036 7.19518 +107.05 1.37773 +111.044 12.21584 +115.054 17.48565 +119.049 20.53961 +121.032 1.97704 +123.043 100 +124.047 2.30999 +127.039 0.88025 +131.048 2.7589 +133.062 2.44891 +137.026 3.25258 +139.039 27.70379 +143.048 4.93685 +147.043 13.7543 +161.062 3.74627 +163.042 1.37773 + +# SampleName = Formononetin +# InChI = InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 +# InChIKey = HKQYGTCOTHHOMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.27486400001 +# MSLevel = MS2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +269.081 100 +270.096 1.43983 + +# SampleName = Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-DZGCQCFKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.274167999924 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +123.043 51.95263 +139.039 85.41194 +140.043 1.01663 +147.044 4.18241 +151.039 5.72814 +153.056 0.88095 +163.043 1.0456 +165.058 37.32678 +169.054 3.69992 +181.055 1.08932 +207.07 1.84051 +249.08 2.98438 +273.078 5.71303 +291.086 100 +292.092 2.69841 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +123.043 47.07288 +139.039 75.38829 +140.042 0.95062 +147.044 3.36121 +151.039 4.7511 +163.042 0.81362 +165.058 32.79172 +169.052 3.21266 +181.054 0.93708 +207.069 1.42095 +249.08 2.2951 +273.077 5.04182 +291.086 100 +291.231 5.37634 +292.09 2.55556 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +# InChIKey = JUVIOZPCNVVQFO-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744240000588 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +167.068 0.2004 +179.067 0.1002 +189.088 0.1002 +192.075 0.7014 +193.08 0.1002 +203.067 0.501 +213.087 2.10421 +214.091 0.2004 +241.081 1.30261 +242.085 0.1002 +367.148 1.40281 +368.15 0.3006 +377.13 0.1002 +394.809 0.1002 +394.888 0.1002 +395.142 100 +395.55 0.1002 +396.146 19.03808 +397.149 0.8016 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2768600001609 +# MSLevel = MS2 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +148.075 0.3006 +152.045 0.2004 +159.066 0.1002 +160.074 0.2004 +162.091 0.1002 +167.069 0.1002 +174.089 10.52104 +175.092 0.7014 +176.103 0.3006 +178.084 0.1002 +186.09 0.1002 +188.106 0.501 +189.102 0.1002 +190.086 0.1002 +192.1 1.30261 +193.095 0.1002 +195.063 33.96794 +196.066 2.50501 +200.104 0.501 +201.101 0.1002 +204.1 0.6012 +210.099 0.1002 +212.103 0.2004 +214.105 0.3006 +215.115 1.70341 +216.115 0.2004 +222.109 0.501 +224.125 4.20842 +225.127 0.3006 +226.12 0.1002 +227.115 0.2004 +228.123 0.2004 +229.13 0.4008 +236.125 9.61924 +237.128 1.002 +238.126 0.3006 +242.134 0.3006 +250.118 0.1002 +252.133 0.1002 +253.129 0.2004 +254.135 0.501 +255.115 0.1002 +262.12 0.1002 +264.133 0.1002 +265.131 0.1002 +267.143 0.1002 +274.126 0.1002 +275.128 0.1002 +276.135 0.2004 +281.161 0.2004 +286.133 0.1002 +287.136 0.2004 +288.135 0.4008 +289.141 0.1002 +290.118 0.2004 +294.142 0.1002 +304.128 0.3006 +305.158 0.1002 +306.155 0.1002 +308.137 0.1002 +309.13 0.1002 +316.13 0.2004 +320.154 0.1002 +322.139 0.9018 +323.145 0.1002 +324.147 0.1002 +333.155 0.9018 +334.144 0.501 +336.156 2.80561 +337.161 0.6012 +338.175 0.1002 +339.163 0.1002 +340.147 0.1002 +341.181 0.1002 +347.17 0.1002 +348.154 1.80361 +349.156 0.3006 +354.164 0.8016 +355.166 0.1002 +365.181 12.52505 +366.18 2.50501 +367.179 0.1002 +368.174 3.70741 +369.178 0.8016 +379.199 0.2004 +380.181 1.50301 +381.182 0.3006 +382.179 0.1002 +386.192 0.3006 +395.185 0.1002 +396.878 0.1002 +397.207 100 +397.751 0.1002 +397.859 0.1002 +398.21 17.53507 +399.211 0.7014 +402.149 0.3006 +404.166 0.3006 +413.202 1.1022 +414.204 0.3006 +416.165 0.1002 +422.176 0.2004 +434.175 1.70341 +435.176 0.3006 +436.191 5.71142 +437.196 0.8016 +448.192 22.34469 +449.194 4.00802 +450.201 0.2004 +559.237 0.2004 +560.227 0.1002 +577.247 3.60721 +578.248 0.9018 +580.248 0.2004 +591.262 0.3006 +592.252 0.3006 +593.242 0.1002 +608.466 0.1002 +608.76 0.1002 +609.274 93.28657 +609.736 0.1002 +609.854 0.1002 +609.968 0.1002 +610.277 24.3487 +611.281 1.1022 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2784359999787 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +128.048 0.9009 +129.056 0.1001 +130.064 100 +131.067 6.40641 +146.058 0.3003 +158.059 0.3003 +229.132 1.001 +230.135 0.1001 +234.947 0.1001 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2780759999773 +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +179.068 0.1001 +205.071 0.1001 +220.095 12.91291 +221.097 1.1011 +248.088 0.1001 +324.095 0.1001 +350.075 0.1001 +353.098 1.6016 +354.098 0.1001 +365.097 0.6006 +371.109 0.1001 +383.107 0.1001 +396.14 0.2002 +413.803 0.1001 +414.151 100 +414.751 0.1001 +415.154 17.71772 +416.157 0.9009 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2780759999773 +# MSLevel = MS2 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +179.068 1.3013 +205.07 0.7007 +206.078 0.9009 +218.079 0.3003 +219.087 0.4004 +220.095 83.78378 +221.098 7.80781 +222.1 0.2002 +236.087 0.1001 +248.088 0.8008 +295.091 0.1001 +307.088 0.1001 +308.097 0.1001 +312.097 0.1001 +320.069 0.1001 +322.081 0.1001 +323.087 0.6006 +324.095 0.9009 +325.102 0.3003 +327.12 0.2002 +334.08 0.4004 +335.087 0.5005 +337.1 0.1001 +338.096 0.1001 +339.118 0.2002 +341.097 0.1001 +350.075 0.9009 +351.083 0.2002 +352.091 0.7007 +353.098 16.71672 +354.101 2.5025 +355.113 0.5005 +365.097 6.00601 +366.101 1.001 +367.111 0.2002 +368.142 0.1001 +371.108 0.6006 +372.11 0.1001 +378.13 0.4004 +379.128 0.1001 +381.116 0.6006 +382.119 0.1001 +383.109 0.9009 +384.116 0.1001 +396.14 1.9019 +397.143 0.3003 +413.836 0.1001 +414.151 100 +414.557 0.1001 +415.154 18.01802 +416.157 0.9009 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2772040000473 +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +158.116 1.5015 +159.119 0.1001 +316.208 0.9009 +317.211 0.1001 +383.238 0.1001 +522.338 2.2022 +523.341 0.5005 +540.348 1.7017 +541.352 0.4004 +558.359 5.50551 +559.362 1.4014 +560.363 0.2002 +576.37 22.12212 +577.373 5.80581 +578.375 0.8008 +698.44 0.7007 +699.444 0.2002 +716.451 3.2032 +717.454 1.1011 +718.456 0.2002 +734.463 100 +735.465 37.03704 +736.468 6.30631 +737.47 0.3003 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759079999969 +# MSLevel = MS2 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +119.035 5.80581 +120.041 0.4004 +121.049 3.8038 +122.051 0.1001 +134.065 0.2002 +135.065 3.2032 +136.06 15.81582 +137.061 1.001 +144.052 0.6006 +145.048 0.3003 +146.055 0.9009 +147.066 0.8008 +148.06 100 +148.131 0.2002 +149.062 6.70671 +159.067 0.5005 +160.066 0.4004 +161.08 2.2022 +162.078 1.3013 +171.065 5.90591 +172.061 2.5025 +173.067 14.71471 +174.071 2.1021 +186.072 0.1001 +187.084 0.1001 +188.091 21.02102 +189.095 2.1021 +197.067 0.2002 +198.076 2.4024 +199.071 0.3003 +201.063 0.3003 +216.086 11.31131 +217.088 1.6016 + +# SampleName = Emetine +# InChI = InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 +# InChIKey = AUVVAXYIELKVAI-CKBKHPSWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737599999755 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001000000100110000101000010110011001001111010101110011111000000011011111111111111011111111111000000000000000000000000000 +246.146 0.2002 +274.176 0.1001 +464.272 0.1001 +479.291 0.1001 +480.297 0.2002 +480.836 0.1001 +480.959 0.1001 +481.3 100 +481.689 0.1001 +481.783 0.1001 +482.112 0.1001 +482.303 21.42142 +483.307 0.8008 + +# SampleName = Tetrahydropapaveroline +# InChI = InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +# InChIKey = ABXZOXDTHTTZJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740240000257 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011000001110000100110011111010000011110011111101111011111011111000000000000000000000000000 +123.042 1.4014 +137.058 0.1001 +143.048 0.6006 +149.059 0.1001 +161.058 3.4034 +162.063 0.3003 +164.069 17.31732 +165.072 1.3013 +225.088 0.2002 +235.072 0.2002 +243.097 0.1001 +253.083 1.001 +254.087 0.1001 +271.093 27.82783 +272.096 3.5035 +273.097 0.1001 +287.098 0.1001 +287.909 0.1001 +288.119 100 +288.537 0.1001 +289.123 13.21321 +290.125 0.4004 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794839999801 +# MSLevel = MS2 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +118.04 1.6016 +119.043 0.2002 +121.028 0.6006 +121.065 0.1001 +123.042 3.8038 +124.014 3.3033 +125.016 0.1001 +128.061 0.2002 +130.04 0.2002 +131.047 0.4004 +132.054 0.3003 +133.063 2.4024 +134.067 0.1001 +135.042 0.4004 +137.021 0.1001 +139.038 0.6006 +140.053 0.1001 +141.067 0.5005 +144.052 0.4004 +145.028 0.1001 +145.062 0.6006 +146.069 0.3003 +147.041 0.2002 +149.021 7.10711 +150.027 0.6006 +151.039 0.1001 +152.009 18.91892 +153.016 9.60961 +154.018 0.5005 +155.046 0.1001 +157.06 0.2002 +158.035 6.10611 +159.04 0.7007 +159.075 0.3003 +160.051 0.1001 +161.059 0.2002 +161.093 0.5005 +163.038 0.6006 +165.067 0.1001 +167.031 0.3003 +168.055 1.001 +169.062 1.2012 +170.019 6.00601 +171.031 0.3003 +172.048 0.4004 +173.059 0.8008 +176.042 0.1001 +177.049 0.1001 +179.031 2.6026 +180.037 0.2002 +181.064 0.2002 +183.048 0.2002 +183.073 0.7007 +184.052 0.3003 +185.057 0.9009 +186.063 1.6016 +187.072 0.5005 +191.031 0.1001 +192.039 0.1001 +196.048 1.001 +197.057 5.90591 +198.063 1.001 +199.069 0.4004 +200.043 0.9009 +201.052 1.5015 +202.06 0.1001 +210.032 0.3003 +211.038 0.4004 +211.07 1.5015 +212.046 0.7007 +213.052 39.53954 +214.057 10.61061 +215.064 1.3013 +216.038 2.002 +217.043 0.2002 +217.073 0.1001 +224.043 1.6016 +225.051 5.2052 +226.058 3.003 +227.056 0.9009 +228.041 0.5005 +229.082 39.63964 +230.086 4.3043 +231.087 0.1001 +235.039 0.1001 +239.065 0.8008 +240.07 0.2002 +241.046 16.61662 +241.787 0.1001 +242.053 74.77477 +242.171 0.1001 +243.057 8.20821 +244.062 0.2002 +252.037 7.70771 +252.109 0.1001 +253.046 48.54855 +254.049 5.80581 +255.057 1.4014 +256.058 0.3003 +257.077 1.9019 +258.08 0.2002 +261.067 0.2002 +267.059 0.8008 +268.733 0.1001 +269.04 52.75275 +269.891 0.1001 +270.048 77.57758 +271.051 8.60861 +272.051 0.2002 +274.045 0.7007 +284.796 0.1001 +284.969 0.1001 +285.071 100 +286.075 13.31331 +286.196 0.1001 +287.072 0.5005 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +115.052 5.50551 +116.054 0.5005 +128.058 0.3003 +129.068 0.6006 +140.048 0.4004 +141.054 0.4004 +142.062 4.7047 +143.066 0.4004 +154.062 0.4004 +155.07 0.5005 +156.078 1.001 +157.082 0.1001 +166.062 0.5005 +167.062 1.3013 +168.065 7.30731 +169.068 0.6006 +181.074 0.5005 +182.081 5.3053 +182.195 0.1001 +182.936 0.1001 +183.089 100 +184.092 10.11011 +185.071 0.5005 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +# InChIKey = JUVIOZPCNVVQFO-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744240000588 +# MSLevel = MS2 +# NumPeaks = 165 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +123.042 0.1001 +124.049 0.7007 +133.023 0.1001 +133.06 0.4004 +134.068 0.1001 +135.042 1.6016 +136.05 0.4004 +137.059 0.4004 +139.074 8.20821 +140.074 0.5005 +144.056 0.1001 +145.063 0.2002 +147.043 0.3003 +147.077 2.002 +148.049 0.2002 +148.083 0.1001 +149.02 0.2002 +149.061 0.1001 +150.062 0.2002 +151.074 1.4014 +152.05 0.1001 +153.052 0.4004 +155.069 0.8008 +159.043 0.3003 +161.032 0.2002 +161.056 1.8018 +162.065 1.7017 +163.068 0.5005 +165.054 0.1001 +165.072 0.1001 +165.089 0.6006 +167.068 17.01702 +168.073 0.9009 +169.062 0.2002 +171.074 0.8008 +172.084 0.1001 +173.059 0.1001 +174.058 0.1001 +175.041 0.2002 +175.073 1.2012 +176.043 0.5005 +177.052 1.4014 +178.06 1.3013 +179.068 17.61762 +180.073 1.2012 +181.051 0.5005 +183.065 0.2002 +185.06 0.2002 +185.09 0.5005 +187.035 0.1001 +189.088 12.21221 +190.093 1.3013 +191.067 11.71171 +191.317 0.1001 +192.076 56.05605 +192.149 0.1001 +192.204 0.1001 +192.226 0.1001 +193.081 11.61161 +194.085 0.8008 +195.076 5.50551 +196.081 0.5005 +197.054 0.2002 +198.066 2.4024 +199.068 0.6006 +201.087 0.6006 +203.067 35.43544 +204.07 3.6036 +205.044 0.2002 +205.073 0.1001 +207.066 0.3003 +207.098 0.2002 +209.094 0.1001 +211.075 0.4004 +212.084 0.1001 +213.088 100 +213.228 0.1001 +214.091 12.31231 +215.076 0.4004 +215.101 1.001 +216.114 0.1001 +217.085 0.6006 +218.091 0.2002 +219.062 3.6036 +220.07 5.50551 +221.078 0.4004 +221.111 1.1011 +223.072 1.5015 +224.073 0.1001 +226.065 0.4004 +227.067 0.6006 +227.096 0.1001 +229.082 2.1021 +230.082 0.3003 +231.089 0.1001 +233.111 0.4004 +241.082 36.43644 +241.178 0.2002 +241.211 0.1001 +242.086 4.2042 +243.104 0.2002 +244.101 0.1001 +245.11 0.5005 +257.113 0.4004 +259.094 0.3003 +275.103 0.1001 +283.076 0.1001 +289.125 0.1001 +294.086 0.1001 +295.059 0.1001 +296.098 0.1001 +298.081 0.1001 +299.087 0.8008 +300.102 0.1001 +307.092 0.1001 +307.123 0.3003 +309.068 0.5005 +311.088 1.001 +312.095 1.8018 +313.097 0.4004 +317.111 0.2002 +321.108 0.7007 +323.083 0.1001 +324.095 0.1001 +325.098 0.1001 +327.081 2.6026 +328.084 0.4004 +331.103 0.1001 +335.124 1.5015 +336.129 1.3013 +337.088 0.2002 +337.131 0.5005 +339.149 0.5005 +340.155 0.2002 +346.114 0.2002 +349.128 0.9009 +350.136 0.2002 +351.119 0.2002 +352.127 0.7007 +353.116 0.3003 +359.128 0.2002 +359.649 0.1001 +362.113 0.2002 +363.121 0.3003 +364.123 1.4014 +365.132 1.5015 +366.137 0.4004 +367.148 15.91592 +367.269 0.2002 +368.15 3.6036 +368.239 0.1001 +369.152 0.1001 +377.133 5.1051 +378.137 0.8008 +380.121 0.6006 +381.129 0.1001 +394.806 0.1001 +395.143 77.47748 +395.321 0.3003 +395.544 0.1001 +395.72 0.1001 +395.805 0.1001 +396.147 16.81682 +396.325 0.1001 +397.152 0.8008 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +55.019 3.71605 +65.039 0.79375 +67.055 2.23094 +68.997 2.191 +77.038 0.6342 +83.051 1.40741 +91.055 2.81772 +93.034 2.21496 +95.051 3.32389 +97.028 0.87364 +105.035 1.61801 +107.051 0.98765 +111.043 6.90414 +115.054 4.44953 +119.049 16.21641 +121.029 1.53014 +123.043 100 +124.046 1.92229 +127.038 1.61002 +131.048 1.28903 +133.064 3.313 +135.044 1.02977 +137.029 4.0472 +139.039 83.58751 +140.042 1.57807 +143.049 7.6398 +147.043 30.84967 +148.047 0.90051 +151.056 3.32825 +153.055 1.04357 +159.045 1.14234 +161.061 16.99346 +163.043 2.22004 +165.057 3.34568 +177.057 1.95352 +179.073 3.04285 +189.059 3.46187 +207.069 1.53014 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2791479999808 +# MSLevel = MS2 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +39.022 0.48728 +41.033 0.43659 +53.031 0.34189 +58.074 0.30413 +65.034 3.75469 +67.057 0.47705 +75.022 0.52816 +77.041 1.35294 +78.045 0.81227 +79.046 0.38715 +80.013 0.30413 +81.072 0.44139 +82.08 0.28869 +89.04 0.37276 +91.054 45.6821 +92.068 0.97142 +95.045 0.38527 +101.042 1.17334 +102.03 0.34773 +103.052 1.77013 +104.047 0.67126 +105.055 0.61619 +106.063 0.22111 +116.053 3.29579 +117.059 20.20859 +118.067 35.85732 +119.052 25.40676 +120.05 1.81936 +128.05 9.48686 +129.054 1.61848 +130.048 0.82478 +133.051 2.25073 +134.072 0.40029 +144.022 0.5776 +144.045 1.02795 +145.045 0.6529 +145.941 0.4781 +146.06 100 +147.064 2.39257 +148.032 0.59011 +168.933 0.27326 + +# SampleName = 5-Hydroxytryptophan +# InChI = InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) +# InChIKey = LDCYZAJDBXYCGN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782439999628 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001110000000111011100010000010100111010101110111111011111000000000000000000000000000 +71.082 0.52037 +85.094 0.30449 +111.082 0.31163 +139.064 0.60363 +161.107 0.4939 +162.053 6.98484 +165.111 0.40529 +175.082 2.00178 +204.065 100 +205.072 3.19358 +221.095 8.19506 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +147.063 1.21684 +303.05 100 +449.108 6.57368 +465.102 58.8421 +611.161 67 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790039999973 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +115.979 1.48813 +132.083 2.7516 +159.951 1.94572 +160.073 100 + +# SampleName = Rifampicin +# InChI = InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 +# InChIKey = FZYOVNIOYYPUPY-GHGVGPBWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2792959999788 +# MSLevel = MS2 +# NumPeaks = 117 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010110001000000001001001001101110010110011011111111110011000011110111111111101111010100111111111111111111111111111111000000000000000000000000000 +123.079 0.2002 +137.095 0.2002 +139.074 0.1001 +145.099 0.1001 +147.115 0.2002 +151.073 1.7017 +152.077 0.1001 +153.09 0.2002 +155.107 0.2002 +159.118 0.1001 +161.095 0.3003 +163.11 1.2012 +165.125 0.2002 +173.099 0.1001 +175.109 0.2002 +177.124 0.2002 +179.105 2.002 +180.107 0.1001 +181.119 0.1001 +191.106 0.7007 +193.12 0.2002 +201.123 0.3003 +203.139 0.1001 +207.103 0.1001 +209.117 1.3013 +211.126 0.1001 +213.125 0.1001 +217.149 0.1001 +219.136 0.6006 +220.138 0.1001 +221.152 0.1001 +231.135 0.3003 +233.147 0.1001 +235.132 0.1001 +237.142 0.2002 +239.137 0.1001 +243.169 0.1001 +249.144 0.3003 +251.174 0.3003 +253.156 0.2002 +255.152 0.1001 +259.162 0.2002 +261.171 0.3003 +269.187 0.8008 +271.165 1.001 +277.18 0.1001 +279.171 1.1011 +280.177 0.1001 +281.174 0.1001 +287.2 0.3003 +289.176 1.5015 +290.181 0.3003 +297.18 4.3043 +298.184 0.6006 +299.061 0.1001 +315.192 5.50551 +316.195 0.9009 +317.199 0.1001 +331.186 0.1001 +333.202 4.004 +334.204 0.6006 +375.212 1.8018 +376.215 0.4004 +380.122 0.2002 +393.226 0.1001 +397.146 3.6036 +398.151 1.4014 +399.162 18.81882 +400.164 3.6036 +401.167 0.4004 +415.159 0.2002 +423.159 0.1001 +425.14 0.1001 +437.141 0.5005 +438.142 0.1001 +451.298 0.1001 +452.306 0.1001 +519.217 0.6006 +520.222 0.2002 +521.233 0.1001 +523.177 0.1001 +541.189 0.1001 +667.29 0.3003 +668.292 0.1001 +729.34 0.1001 +731.356 0.5005 +732.362 0.2002 +773.368 0.1001 +789.362 3.7037 +789.573 0.1001 +790.364 2.1021 +790.58 0.1001 +790.806 0.1001 +791.377 100 +791.843 0.1001 +792.019 0.1001 +792.135 0.1001 +792.38 42.74274 +792.725 0.1001 +792.869 0.1001 +792.982 0.1001 +793.167 0.1001 +793.383 9.20921 +793.536 0.2002 +794.385 0.8008 +805.393 0.1001 +821.387 2.2022 +821.592 0.1001 +822.391 1.4014 +822.576 0.1001 +823.403 28.92893 +823.986 0.1001 +824.407 13.41341 +824.859 0.1001 +825.406 3.2032 +825.558 0.1001 +826.409 0.2002 + +# SampleName = Rifampicin +# InChI = InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 +# InChIKey = FZYOVNIOYYPUPY-GHGVGPBWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2792959999788 +# MSLevel = MS2 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010110001000000001001001001101110010110011011111111110011000011110111111111101111010100111111111111111111111111111111000000000000000000000000000 +151.075 0.1001 +163.111 0.1001 +179.104 0.3003 +191.106 0.1001 +209.114 0.1001 +269.187 0.1001 +271.164 0.1001 +279.172 0.1001 +289.175 0.2002 +297.181 0.7007 +315.192 0.7007 +333.2 0.6006 +334.208 0.1001 +375.215 0.2002 +397.146 1.2012 +398.152 0.3003 +399.162 2.7027 +400.163 0.4004 +437.142 0.2002 +519.217 0.2002 +789.361 2.002 +790.366 0.9009 +791.377 44.14415 +791.787 0.2002 +792.38 17.81782 +792.659 0.1001 +792.945 0.1001 +793.384 3.5035 +793.824 0.1001 +794.38 0.2002 +818.888 0.1001 +819.069 0.1001 +821.387 5.90591 +821.545 0.1001 +822.393 3.6036 +822.567 0.1001 +822.752 0.2002 +823.012 0.1001 +823.404 100 +823.592 0.6006 +824.035 0.1001 +824.173 0.2002 +824.407 45.64565 +824.825 0.1001 +825.18 0.1001 +825.408 9.90991 +825.595 0.2002 +825.803 0.1001 +826.067 0.1001 +826.41 0.9009 + +# SampleName = Bicuculline +# InChI = InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 +# InChIKey = IYGYMKDQCDOMRE-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2732640000481 +# MSLevel = MS2 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111010100000000011010011111101011111111111111000000000000000000000000000 +149.059 0.5005 +176.07 0.5005 +188.068 0.2002 +189.076 0.5005 +190.084 5.50551 +191.089 0.8008 +223.073 0.1001 +233.057 0.1001 +235.073 0.1001 +249.052 1.5015 +250.054 0.2002 +251.066 0.4004 +261.053 0.7007 +262.057 0.1001 +263.067 0.4004 +265.074 0.1001 +267.062 0.3003 +277.047 5.80581 +278.051 0.9009 +279.062 1.2012 +280.067 0.1001 +281.076 0.8008 +282.081 0.1001 +289.047 1.7017 +290.05 0.2002 +291.063 0.7007 +292.069 0.4004 +293.077 0.5005 +294.082 0.1001 +295.057 1.4014 +296.06 0.1001 +297.073 0.2002 +303.062 0.5005 +307.057 77.47748 +307.297 0.1001 +308.06 11.71171 +309.067 1.1011 +310.079 0.1001 +319.057 10.11011 +320.061 1.5015 +321.073 0.5005 +325.067 5.80581 +326.071 0.9009 +332.087 0.2002 +335.076 0.6006 +337.068 3.1031 +338.071 0.4004 +339.086 0.2002 +350.098 1.1011 +351.1 0.2002 +367.722 0.1001 +367.857 0.1001 +368.11 100 +369.113 17.51752 +370.115 0.8008 + +# SampleName = Bicuculline +# InChI = InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 +# InChIKey = IYGYMKDQCDOMRE-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2732640000481 +# MSLevel = MS2 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111010100000000011010011111101011111111111111000000000000000000000000000 +149.058 0.6012 +175.036 0.1002 +176.069 1.002 +177.017 0.1002 +188.068 0.4008 +189.077 1.1022 +190.084 6.01202 +191.088 0.8016 +219.043 0.1002 +221.058 0.3006 +223.073 0.4008 +233.057 0.501 +235.074 0.4008 +239.069 0.1002 +247.039 0.1002 +249.051 7.11423 +250.055 0.9018 +251.067 1.1022 +252.07 0.1002 +261.051 3.00601 +262.056 0.4008 +263.068 0.7014 +264.074 0.1002 +265.051 0.2004 +266.054 0.1002 +267.062 1.002 +268.066 0.1002 +277.046 22.94589 +278.05 3.50701 +279.062 4.50902 +280.067 0.7014 +281.073 0.7014 +282.07 0.1002 +289.046 4.30862 +290.05 0.7014 +291.061 1.60321 +292.07 0.9018 +293.076 0.8016 +295.056 2.50501 +296.06 0.4008 +297.073 0.4008 +303.061 0.8016 +304.065 0.1002 +307.057 100 +308.06 15.53106 +309.069 1.70341 +310.079 0.1002 +311.055 0.1002 +319.057 10.92184 +320.061 2.00401 +321.071 0.6012 +322.085 0.1002 +325.067 3.50701 +326.071 0.501 +332.087 0.3006 +333.078 0.1002 +335.075 1.002 +336.077 0.1002 +337.067 1.90381 +338.073 0.3006 +339.084 0.2004 +350.099 0.7014 +351.101 0.1002 +353.084 0.1002 +368.109 17.93587 +369.112 3.30661 +370.114 0.1002 + +# SampleName = Safranin +# InChI = InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1 +# InChIKey = WULISCVZERSMML-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000010010000000001000110001100000000000010010001000000100000001110010000010101010000101100111100001010111101000000000000000000000000000 +299.127 0.1001 +314.952 0.1001 +315.157 100 +316.159 16.91692 +317.162 0.2002 + +# SampleName = Tetrahydropapaveroline +# InChI = InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +# InChIKey = ABXZOXDTHTTZJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740240000257 +# MSLevel = MS2 +# NumPeaks = 132 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011000001110000100110011111010000011110011111101111011111011111000000000000000000000000000 +115.052 27.32733 +116.054 2.7027 +117.044 0.1001 +117.065 0.2002 +118.061 0.7007 +119.046 1.001 +121.065 0.3003 +123.042 92.59259 +124.046 5.2052 +125.051 0.1001 +128.059 0.1001 +130.038 0.1001 +131.047 1.8018 +133.063 3.1031 +134.062 0.3003 +135.04 0.5005 +136.05 0.8008 +137.058 11.11111 +138.061 0.7007 +141.07 0.2002 +142.042 0.1001 +142.073 0.1001 +143.047 58.35836 +144.052 7.90791 +145.06 0.7007 +146.057 1.4014 +147.043 5.2052 +148.042 1.001 +149.046 10.61061 +149.066 0.2002 +150.057 0.5005 +151.053 0.2002 +152.061 1.001 +153.066 1.001 +154.075 0.3003 +155.05 0.1001 +155.084 0.6006 +160.051 2.002 +160.998 0.1001 +161.057 20.72072 +162.064 3.8038 +163.043 0.1001 +163.065 0.5005 +164.068 100 +165.071 9.30931 +167.081 0.6006 +167.167 0.1001 +168.054 0.7007 +169.063 0.7007 +169.098 0.4004 +170.107 0.1001 +173.054 0.3003 +176.06 0.5005 +177.068 1.001 +178.076 11.51151 +179.082 21.72172 +180.085 2.1021 +181.063 1.8018 +182.038 0.1001 +182.07 1.5015 +183.076 0.5005 +184.049 0.1001 +184.07 0.1001 +186.067 0.1001 +187.069 0.1001 +189.065 3.5035 +190.072 0.7007 +192.053 0.7007 +193.058 0.3003 +195.078 1.001 +196.047 0.1001 +197.059 1.9019 +197.079 0.7007 +198.06 0.5005 +199.068 0.3003 +200.085 0.1001 +205.06 1.6016 +206.07 1.6016 +207.077 18.91892 +207.155 0.1001 +208.081 3.4034 +208.246 0.1001 +209.057 0.4004 +209.103 0.1001 +210.065 21.82182 +210.151 0.2002 +211.069 4.6046 +212.067 0.1001 +212.091 0.1001 +213.056 2.1021 +213.088 0.5005 +214.056 0.7007 +214.108 0.1001 +217.058 1.001 +217.702 0.1001 +218.065 0.7007 +220.053 0.9009 +221.054 1.6016 +222.07 0.1001 +223.07 1.9019 +224.077 1.2012 +225.087 13.21321 +226.056 0.2002 +226.086 1.8018 +227.066 0.7007 +228.072 0.6006 +232.983 0.1001 +234.065 1.5015 +235.072 6.70671 +236.078 2.4024 +237.052 1.001 +238.06 5.4054 +239.066 3.8038 +240.074 0.3003 +241.039 0.3003 +242.054 5.60561 +243.057 0.8008 +249.059 0.1001 +251.066 0.3003 +252.076 0.1001 +253.081 4.004 +254.083 0.6006 +254.156 0.1001 +255.063 1.3013 +255.12 0.1001 +256.069 8.90891 +256.143 0.1001 +257.07 0.9009 +263.904 0.1001 +264.917 0.1001 +270.416 0.1001 +271.079 0.2002 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +50.016 5.43616 +51.024 100 +54.047 2.78129 +63.024 76.48546 +64.032 64.89675 +65.036 0.96924 +77.039 60.47198 +81.04 1.81205 +92.028 72.86135 +95.052 5.26759 +105.043 1.89633 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 +# InChIKey = VMWNQDUVQKEIOC-CYBMUJFWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747840000034 +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +179.084 0.2004 +187.053 0.3006 +188.061 0.1002 +189.069 1.50301 +190.075 1.80361 +191.084 45.59118 +192.087 5.51102 +193.091 0.2004 +200.06 0.8016 +201.068 2.20441 +202.074 0.8016 +205.064 0.2004 +207.079 0.9018 +208.082 0.3006 +209.091 0.2004 +218.071 1.80361 +219.078 95.89179 +220.082 14.92986 +221.084 0.6012 +225.089 0.1002 +233.091 0.1002 +236.076 0.1002 +237.088 100 +238.092 14.52906 +239.096 0.8016 +268.129 2.00401 +269.135 0.3006 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.12358 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +219.067 0.1001 +220.074 0.2002 +233.078 0.1001 +234.086 0.4004 +235.075 0.2002 +246.088 0.1001 +248.068 0.4004 +249.075 0.4004 +250.081 0.3003 +251.096 0.1001 +260.069 0.1001 +261.072 0.1001 +262.081 0.6006 +263.087 2.7027 +264.096 1.2012 +265.101 0.1001 +274.082 0.4004 +275.09 5.50551 +276.094 1.6016 +277.071 1.4014 +278.077 45.84584 +279.08 6.50651 +280.084 0.1001 +288.059 0.1001 +289.07 0.2002 +290.077 0.9009 +291.085 4.6046 +292.093 71.57157 +293.096 11.11111 +294.092 0.2002 +303.083 0.1001 +304.092 27.62763 +305.095 4.6046 +306.072 37.93794 +307.077 8.30831 +308.082 0.5005 +318.071 11.31131 +319.075 1.6016 +319.833 0.1001 +320.087 100 +321.092 25.32532 +322.098 2.002 +336.115 2.5025 +337.121 0.3003 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.16545 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +175.036 0.1001 +207.06 0.2002 +250.879 0.1001 +251.087 100 +252.091 10.31031 +253.094 0.2002 +310.16 31.93193 +311.163 4.5045 +312.163 0.1001 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.16545 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +175.037 0.6006 +207.061 1.2012 +208.062 0.1001 +236.064 0.3003 +250.94 0.1001 +251.087 100 +251.435 0.1001 +252.091 11.21121 +253.092 0.2002 +310.159 2.3023 +311.163 0.3003 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.16545 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +115.052 0.4004 +117.07 0.1001 +119.048 1.5015 +120.052 0.1001 +129.031 0.5005 +131.046 0.1001 +132.02 0.1001 +132.055 0.2002 +134.034 0.1001 +135.043 0.2002 +136.049 0.3003 +143.046 0.1001 +145.062 0.4004 +146.037 0.1001 +146.07 0.1001 +147.042 9.40941 +148.046 0.8008 +149.023 0.1001 +149.056 0.1001 +151.038 0.7007 +160.05 0.1001 +161.059 0.2002 +162.03 0.3003 +163.037 0.6006 +164.045 1.8018 +165.049 0.1001 +174.029 0.4004 +175.037 28.02803 +176.041 2.6026 +177.051 0.2002 +179.069 1.2012 +180.056 0.1001 +181.084 0.2002 +190.059 0.7007 +191.034 0.7007 +192.041 0.7007 +193.047 0.1001 +206.054 0.2002 +207.062 24.62462 +208.062 2.002 +209.049 0.1001 +218.056 0.3003 +219.064 0.2002 +221.044 0.2002 +235.057 2.2022 +236.064 5.50551 +237.065 0.5005 +250.897 0.1001 +251.088 100 +251.528 0.1001 +252.091 10.41041 +253.094 0.2002 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.16545 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +119.047 0.1001 +147.042 1.001 +151.036 0.1001 +164.044 0.2002 +175.036 4.7047 +176.039 0.3003 +179.066 0.1001 +207.062 6.80681 +208.063 0.7007 +218.052 0.1001 +235.055 0.3003 +236.064 2.002 +237.067 0.2002 +250.891 0.1001 +251.087 100 +251.376 0.1001 +252.09 11.41141 +253.091 0.2002 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.16545 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +115.052 1.6016 +116.054 0.3003 +117.073 0.3003 +118.041 0.4004 +119.047 12.91291 +120.049 0.8008 +121.028 0.4004 +121.064 0.2002 +123.039 0.1001 +127.051 0.2002 +128.06 0.6006 +129.031 3.3033 +129.072 0.1001 +130.036 0.2002 +131.047 1.4014 +132.023 1.1011 +132.052 1.001 +133.022 0.1001 +133.035 0.2002 +133.06 0.3003 +134.035 1.9019 +135.042 2.1021 +136.048 2.002 +137.053 0.4004 +143.046 0.6006 +144.053 0.5005 +145.027 1.2012 +145.063 0.9009 +146.034 2.8028 +147.042 63.56356 +148.045 5.4054 +149.023 3.3033 +149.06 0.2002 +150.025 0.3003 +151.037 3.4034 +152.043 0.3003 +153.087 0.1001 +157.027 0.1001 +157.065 0.1001 +159.045 0.1001 +160.014 0.7007 +160.046 0.3003 +161.019 0.1001 +161.056 1.001 +162.029 3.8038 +163.036 6.40641 +164.044 11.71171 +165.048 0.7007 +167.067 0.3003 +172.053 0.1001 +173.023 0.1001 +173.057 0.2002 +174.029 1.7017 +175.036 100 +176.04 9.40941 +177.024 0.5005 +177.05 0.9009 +178.023 0.1001 +178.056 0.2002 +179.067 8.20821 +180.055 0.8008 +181.04 0.1001 +181.085 0.5005 +189.048 0.5005 +190.058 3.9039 +191.033 3.3033 +191.071 0.1001 +192.038 3.1031 +192.097 0.1001 +193.044 1.6016 +194.047 0.1001 +203.03 0.1001 +205.042 0.1001 +206.054 1.8018 +207.061 54.35435 +208.054 5.90591 +209.038 0.6006 +218.052 0.7007 +218.142 0.1001 +219.06 0.6006 +221.041 1.7017 +222.052 0.2002 +229.946 0.1001 +235.056 12.31231 +235.141 0.1001 +236.063 9.30931 +237.068 0.7007 +251.087 78.17818 +251.181 0.1001 +251.222 0.1001 +252.09 9.40941 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2780759999773 +# MSLevel = MS2 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +165.053 0.1001 +179.068 2.9029 +180.072 0.3003 +191.067 0.1001 +193.05 0.1001 +204.065 0.1001 +205.071 1.9019 +206.078 2.7027 +207.08 0.2002 +210.145 0.1001 +218.079 0.8008 +219.085 1.1011 +220.094 100 +221.098 10.61061 +222.1 0.3003 +236.088 0.1001 +248.089 1.5015 +249.089 0.2002 +263.066 0.1001 +264.077 0.1001 +265.075 0.1001 +276.072 0.1001 +277.08 0.2002 +279.09 0.1001 +280.071 0.2002 +281.083 0.1001 +291.061 0.2002 +292.069 0.4004 +293.073 0.2002 +294.08 0.1001 +295.091 0.7007 +296.098 0.2002 +297.104 0.2002 +302.053 0.1001 +303.062 0.1001 +304.068 0.1001 +305.076 0.3003 +306.061 0.2002 +307.087 0.8008 +308.093 0.5005 +309.091 0.2002 +310.079 0.3003 +312.094 0.4004 +313.102 0.2002 +319.059 0.1001 +320.066 0.3003 +321.073 0.5005 +322.079 1.1011 +323.087 4.3043 +324.093 2.3023 +325.101 1.8018 +326.103 0.2002 +327.116 0.5005 +332.063 0.2002 +334.079 1.8018 +335.086 1.5015 +336.091 0.4004 +337.1 0.5005 +338.085 0.6006 +339.114 0.5005 +340.103 0.1001 +341.097 0.3003 +343.113 0.1001 +348.091 0.1001 +349.099 0.2002 +350.074 3.9039 +351.079 0.9009 +352.091 1.8018 +353.097 38.43844 +354.1 6.30631 +355.111 1.4014 +356.121 0.2002 +363.108 0.1001 +364.104 0.1001 +365.097 10.21021 +366.099 2.1021 +367.111 0.5005 +368.138 0.2002 +371.107 0.6006 +372.112 0.1001 +378.128 0.8008 +379.123 0.2002 +381.116 1.8018 +382.119 0.3003 +383.107 1.2012 +384.113 0.2002 +396.139 2.3023 +397.142 0.4004 +399.127 0.1001 +414.149 21.82182 +415.153 4.5045 +416.156 0.2002 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279896 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +119.034 2.2022 +120.036 0.1001 +136.061 100 +137.062 5.70571 +268.1 0.1001 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790039999973 +# MSLevel = MS2 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +39.021 4.9166 +41.031 2.26397 +42.034 0.83403 +43.016 1.70767 +50.015 1.35029 +51.023 22.43953 +51.938 2.67098 +52.029 4.68724 +52.951 0.85405 +53.038 4.60801 +54.034 1.76731 +55.017 4.86656 +55.934 5.3628 +56.941 7.94412 +59.929 1.23103 +62.014 2.04545 +63.022 27.46455 +64.026 4.03128 +65.038 52.66889 +66.045 7.90242 +67.042 9.21601 +67.934 10.26689 +68.941 3.75313 +70.95 0.70475 +72.936 8.7573 +74.013 0.71476 +75.022 5.3211 +76.031 2.10509 +77.036 100 +78.044 34.01585 +79.049 22.54796 +80.048 2.79983 +81.032 1.27106 +87.021 1.60842 +88.027 3.07798 +89.038 82.69392 +90.045 27.38532 +91.053 7.88157 +92.05 1.74729 +93.054 1.72769 +94.042 4.93328 +95.049 22.73561 +96.041 1.00292 +101.035 0.53628 +102.046 4.54545 +103.055 28.27773 +104.051 34.97081 +105.048 22.97748 +106.045 2.97873 +107.048 2.48207 +113.037 3.91201 +114.046 5.37114 +115.055 51.33444 +116.052 8.02335 +117.058 15.30859 +118.047 1.86656 +128.049 2.81985 +129.054 1.28065 +130.066 30.90075 +131.056 13.06505 +132.05 4.56631 +133.056 6.57214 +140.048 6.10509 +141.06 5.20434 +142.066 4.32861 +143.068 1.09216 +144.048 1.35029 +158.06 2.9191 +159.07 1.50917 + +# SampleName = CHELIDONINE +# InChI = InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 +# InChIKey = GHKISGDRQRSCII-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2787080000012 +# MSLevel = MS2 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000001000001001000000010110000001001110110011000100110100001111011110001000011110011110101011011111111111000000000000000000000000000 +135.042 2.2022 +136.047 0.1001 +143.047 0.1001 +149.022 0.1001 +151.037 0.1001 +159.042 0.2002 +161.058 0.9009 +163.037 1.7017 +164.04 0.1001 +173.057 0.4004 +175.037 0.1001 +176.068 0.5005 +187.037 0.1001 +188.068 0.9009 +189.068 0.2002 +207.078 0.2002 +217.062 1.1011 +218.066 0.1001 +219.077 0.1001 +235.073 0.8008 +236.074 0.1001 +237.087 1.3013 +238.09 0.1001 +245.056 1.2012 +246.06 0.2002 +247.072 17.11712 +248.075 2.3023 +249.087 0.2002 +251.067 0.1001 +263.067 0.6006 +264.068 0.1001 +265.082 3.7037 +266.083 0.5005 +267.062 0.3003 +275.066 100 +276.07 14.81481 +277.077 0.5005 +279.06 0.3003 +293.077 3.5035 +294.081 0.5005 +295.092 8.50851 +296.095 1.2012 +305.076 22.92292 +306.08 3.9039 +307.092 0.7007 +308.094 0.1001 +321.088 0.1001 +323.087 19.21922 +324.09 3.2032 +334.103 0.1001 +336.118 7.80781 +337.122 1.2012 +354.129 15.91592 +355.132 2.8028 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790039999973 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +56.942 1.44 +67.04 6.44878 +72.937 1.1122 +74.951 1.1239 +77.034 0.68527 +79.052 1.44976 +85.945 0.92449 +91.053 1.80293 +94.04 1.24488 +96.939 2.74537 +103.053 1.1522 +105.07 13.12195 +107.049 1.1522 +114.946 1.17561 +115.054 44.85854 +115.98 0.73405 +116.05 1.80293 +117.058 26.01951 +130.067 4.32781 +131.066 7.94927 +131.973 1.73268 +132.083 44.88781 +133.065 16.68293 +140.051 1.11512 +141.057 0.95707 +142.065 18.45854 +143.072 11.85366 +144.048 2.17854 +145.052 1.55902 +159.069 14.87805 +160.076 100 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2790039999973 +# MSLevel = MS2 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +39.02 0.9012 +43.015 1.18211 +51.941 1.43942 +53.041 0.86606 +54.034 1.47456 +55.018 3.54633 +55.935 1.21701 +56.942 6.82231 +63.021 1.58565 +65.037 20.5972 +66.043 2.1885 +67.04 13.50455 +67.934 6.78791 +68.94 1.36913 +70.956 0.98304 +72.935 5.64021 +77.037 33.66921 +78.044 6.44139 +79.052 26.19808 +80.047 2.90735 +89.038 17.71934 +90.045 10.71516 +91.055 11.1305 +92.053 1.12337 +93.056 1.42787 +94.042 6.59376 +95.05 8.91865 +96.939 2.79676 +102.046 1.2755 +103.055 17.6235 +104.051 12.63947 +105.067 31.85058 +106.053 4.13124 +107.049 4.83411 +113.037 0.6203 +114.046 2.32293 +115.054 100 +116.052 13.72082 +117.058 56.1563 +118.054 1.70853 +128.051 2.15335 +130.066 36.07766 +131.066 27.27943 +132.076 11.43278 +133.055 28.90145 +134.065 1.42197 +140.051 5.93266 +141.057 9.13984 +142.066 9.9189 +143.071 15.79258 +144.052 3.87319 +145.052 3.1015 +158.062 7.61858 +159.069 22.90243 +160.077 2.81396 + +# SampleName = Betaine-Aldehyde +# InChI = InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 +# InChIKey = SXKNCCSPZDCRFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000010000000001000001001000000110001111010110010000000000000000000000000000 +30 0.37148 +31 0.18754 +42 0.82913 +43 2.23226 +44 0.60863 +45 0.21866 +56 0.76239 +57 0.26886 +58 100 +59 92.75005 +61 1.82575 +70 0.31362 +71 0.22162 +72 1.39811 +73 0.38315 +74 0.15416 +84 0.79374 +87 2.76154 +101 0.19247 +102 12.45464 +103 0.48833 + +# SampleName = Aloin +# InChI = InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 +# InChIKey = AFHJQYHRLPMKHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782839999945 +# MSLevel = MS2 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000000000011100011000011110011110001011110101001111000000000000000000000000000 +127.039 0.3003 +147.606 0.1001 +155.974 0.1001 +164.822 0.1001 +169.059 0.1001 +171.554 0.1001 +183.086 0.1001 +193.072 0.2002 +196.914 0.1001 +197.25 0.1001 +201.597 0.1001 +209.05 0.2002 +211.074 57.65766 +211.156 0.4004 +211.347 0.1001 +211.422 0.1001 +211.693 0.1001 +212.077 7.40741 +212.147 0.1001 +212.177 0.1001 +213.078 0.1001 +221.056 0.3003 +222.059 0.1001 +226.064 1.3013 +227.067 4.8048 +228.068 0.3003 +235.074 0.1001 +238.062 0.2002 +238.875 0.2002 +238.907 0.2002 +238.959 0.1001 +239.002 0.2002 +239.068 100 +239.177 0.2002 +239.206 0.1001 +240.07 12.81281 +241.077 1.3013 +241.94 0.1001 +251.065 0.1001 +255.064 2.002 +256.067 0.7007 +257.078 28.12813 +257.162 0.1001 +257.204 0.1001 +258.083 2.9029 +263.067 1.2012 +265.082 0.2002 +267.065 0.5005 +269.074 0.3003 +270.081 0.2002 +275.06 0.1001 +277.083 0.3003 +279.067 0.3003 +280.098 0.1001 +281.073 0.8008 +282.416 0.2002 +285.076 0.4004 +285.932 0.1001 +289.174 0.1001 +291.126 0.2002 +293.089 0.8008 +294.077 0.2002 +295.102 0.1001 +301.089 0.1001 +304.901 0.1001 +305.07 0.2002 +306.088 0.4004 +308.058 0.2002 +311.108 0.1001 +312.05 0.1001 +317.074 0.4004 +317.399 0.1001 +319.088 0.3003 +319.394 0.1001 +320.062 0.1001 +321.078 0.2002 +323.032 0.1001 +323.082 0.1001 +335.089 0.1001 +339.101 0.2002 +347.096 0.1001 +353.858 0.1001 +355.043 0.1001 +356.061 0.1001 +358.648 0.1001 +358.796 0.1001 +359.34 0.1001 +360.219 0.1001 +365.092 0.2002 +365.172 0.1001 +383.363 0.1001 +391.011 0.1001 +398.514 0.1001 +479.145 0.1001 +484.047 0.1001 +493.965 0.1001 +531.972 0.1001 +533.091 0.1001 +557.009 0.1001 +661.899 0.1001 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +111.04 0.2002 +115.053 0.5005 +119.048 2.4024 +120.052 0.1001 +121.029 0.1001 +123.043 35.23523 +124.046 2.2022 +125.055 0.1001 +127.038 0.5005 +131.051 0.3003 +133.025 0.1001 +133.064 0.7007 +135.045 0.8008 +137.025 0.8008 +137.054 1.001 +138.956 0.1001 +139.038 100 +139.235 0.1001 +139.282 0.1001 +140.042 5.70571 +141.051 0.1001 +143.048 4.5045 +144.049 0.4004 +145.068 0.3003 +147.043 28.12813 +148.047 2.002 +149.059 0.4004 +151.04 2.1021 +151.073 0.5005 +153.053 1.6016 +157.063 0.1001 +159.041 0.8008 +161.058 18.51852 +162.06 1.1011 +163.039 2.5025 +164.044 0.1001 +165.053 6.70671 +165.11 0.1001 +166.055 0.5005 +169.048 1.001 +171.048 0.2002 +171.079 0.1001 +172.048 0.1001 +177.053 3.1031 +178.057 0.2002 +179.069 9.40941 +180.072 0.8008 +181.054 0.7007 +185.059 0.2002 +187.072 0.2002 +189.052 5.60561 +190.057 0.4004 +199.077 0.2002 +203.069 0.8008 +205.084 0.6006 +206.087 0.1001 +207.063 17.91792 +208.065 1.3013 +213.052 0.6006 +227.063 0.5005 +230.053 0.1001 +231.063 0.3003 +244.941 0.1001 +245.083 0.4004 +249.071 0.3003 +255.061 0.4004 +258.05 0.1001 +273.072 0.6006 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736239999927 +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +115.053 1.3013 +116.055 0.2002 +117.058 2.4024 +118.064 16.31632 +119.067 1.4014 +127.052 0.4004 +128.054 0.2002 +130.063 3.1031 +131.068 0.4004 +132.079 8.70871 +133.083 0.7007 +140.047 0.1001 +142.064 4.9049 +143.071 6.60661 +144.079 25.32532 +145.08 2.4024 +146.058 100 +147.062 8.40841 +148.064 0.2002 +159.09 11.81181 +160.081 2.002 +161.079 0.1001 +170.058 11.51151 +171.061 1.2012 +188.069 34.53453 +189.071 3.9039 +190.074 0.1001 + +# SampleName = D-(-)-alpha-Phenylglycine +# InChI = InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) +# InChIKey = ZGUNAGUHMKGQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100001000101100101111011111000000000000000000000000000 +106.07 1.001 +107.046 3.8038 +116.971 0.3003 +134.946 1.1011 +135.042 100 +136.047 6.10611 +170.96 0.3003 +390.349 0.2002 +412.169 0.3003 +536.829 0.2002 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.054 0.2002 +147.064 0.1001 +255.084 0.1001 +302.808 0.1001 +303.047 100 +303.482 0.1001 +304.05 10.91091 +305.052 0.5005 +449.103 0.2002 +465.098 9.80981 +466.101 1.7017 +467.102 0.1001 +611.154 0.1001 + +# SampleName = Hesperidin methyl chalcone +# InChI = InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 +# InChIKey = FDHNLHLOJLLXDH-YQKWYTHGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2764520000419 +# MSLevel = MS2 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011000000000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +129.053 0.5005 +147.065 0.1001 +153.017 1.1011 +165.089 0.1001 +171.029 0.1001 +179.033 0.5005 +191.068 0.8008 +195.027 1.3013 +196.032 0.1001 +219.026 0.9009 +245.041 0.8008 +261.035 0.1001 +263.052 5.3053 +264.055 0.5005 +279.047 0.1001 +281.062 3.3033 +282.068 0.3003 +289.068 0.1001 +297.058 0.1001 +299.079 0.8008 +300.084 0.1001 +301.103 0.7007 +302.108 0.3003 +315.086 1.001 +316.084 0.4004 +316.79 0.1001 +316.906 0.1001 +317.098 100 +317.411 0.1001 +317.628 0.1001 +318.102 13.61361 +319.104 0.7007 +329.099 0.8008 +330.101 0.1001 +341.097 0.8008 +342.103 0.1001 +359.108 3.9039 +360.112 0.6006 +371.105 0.1001 +383.108 2.5025 +384.111 0.4004 +409.123 0.8008 +410.13 0.1001 +425.117 0.1001 +427.134 3.6036 +428.137 0.6006 +443.129 0.1001 +445.143 1.8018 +446.147 0.4004 +461.138 0.2002 +463.154 1.2012 +464.16 0.2002 +477.134 0.2002 +478.138 0.2002 +479.149 1.1011 +480.154 0.2002 + +# SampleName = Safranin +# InChI = InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1 +# InChIKey = WULISCVZERSMML-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000010010000000001000110001100000000000010010001000000100000001110010000010101010000101100111100001010111101000000000000000000000000000 +315.156 100 +315.585 0.1001 +316.159 17.51752 +317.16 0.2002 + +# SampleName = Safranin +# InChI = InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1 +# InChIKey = WULISCVZERSMML-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 146 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000010010000000001000110001100000000000010010001000000100000001110010000010101010000101100111100001010111101000000000000000000000000000 +115.054 0.1001 +130.065 0.1001 +131.059 0.1001 +141.065 0.1001 +143.069 0.1001 +144.076 0.1001 +145.073 0.3003 +146.076 0.1001 +152.058 0.1001 +153.063 0.1001 +154.065 0.1001 +155.06 0.3003 +157.069 0.1001 +158.071 0.1001 +160.085 0.1001 +165.067 0.4004 +166.064 0.4004 +167.07 1.2012 +168.07 0.6006 +169.073 0.7007 +170.077 0.3003 +171.087 0.1001 +172.084 0.1001 +179.065 0.3003 +180.073 0.6006 +181.078 0.6006 +182.08 1.1011 +183.086 0.7007 +184.087 0.2002 +185.094 0.1001 +186.101 0.1001 +191.067 0.2002 +192.067 0.3003 +193.075 0.9009 +194.079 0.8008 +195.081 2.002 +196.085 5.3053 +197.092 13.31331 +198.098 3.9039 +199.101 0.3003 +203.062 0.2002 +204.069 0.5005 +205.072 1.001 +206.071 2.8028 +207.079 2.002 +208.082 3.3033 +209.091 2.2022 +210.099 37.93794 +210.235 0.1001 +211.106 22.42242 +212.109 5.60561 +213.111 0.8008 +217.077 0.1001 +218.081 0.5005 +219.085 0.5005 +220.084 7.60761 +221.091 7.60761 +222.095 11.51151 +223.095 26.92693 +224.099 3.7037 +225.106 0.2002 +227.065 0.1001 +228.074 0.2002 +229.075 0.4004 +230.085 0.3003 +231.087 1.001 +232.093 0.8008 +233.096 1.6016 +234.1 0.7007 +235.096 1.001 +236.105 1.6016 +236.991 0.1001 +237.11 71.57157 +237.302 0.1001 +237.477 0.1001 +237.936 0.1001 +238.117 75.97598 +239.121 8.90891 +240.125 0.1001 +241.079 0.3003 +242.083 1.001 +243.086 0.7007 +244.091 0.7007 +245.1 1.6016 +246.103 1.4014 +247.109 1.9019 +248.114 2.1021 +249.12 0.4004 +252.078 0.1001 +253.078 0.3003 +254.087 0.5005 +255.089 3.8038 +256.095 6.00601 +257.098 6.20621 +258.099 5.4054 +259.106 2.8028 +260.115 3.7037 +261.121 1.4014 +262.129 0.9009 +263.134 0.1001 +265.073 0.2002 +266.08 1.1011 +267.083 1.3013 +268.086 1.8018 +269.102 4.004 +270.107 4.6046 +271.113 6.20621 +272.115 16.01602 +273.122 24.32432 +274.128 8.50851 +275.133 1.2012 +276.133 0.1001 +279.087 5.90591 +280.095 11.41141 +281.099 6.90691 +282.1 13.71371 +283.105 11.01101 +284.106 19.61962 +285.111 7.70771 +286.129 14.51451 +287.136 14.61461 +288.143 7.50751 +289.147 1.1011 +294.098 0.1001 +295.106 0.8008 +296.114 6.90691 +297.121 23.92392 +298.126 25.52552 +298.791 0.1001 +298.893 0.1001 +298.958 0.1001 +299.125 100 +299.413 0.1001 +299.524 0.1001 +299.719 0.1001 +299.83 0.1001 +300.13 28.92893 +301.135 2.6026 +311.125 0.4004 +312.13 1.001 +313.14 17.31732 +314.147 11.31131 +315.156 57.05706 +316.159 10.81081 +317.118 0.3003 +329.111 0.1001 + +# SampleName = Bicuculline +# InChI = InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 +# InChIKey = IYGYMKDQCDOMRE-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2732640000481 +# MSLevel = MS2 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111010100000000011010011111101011111111111111000000000000000000000000000 +135.042 0.1001 +147.042 0.1001 +149.022 0.1001 +149.057 0.5005 +159.052 0.4004 +160.064 0.2002 +161.059 0.2002 +163.052 0.3003 +165.067 1.2012 +166.073 0.1001 +167.084 0.2002 +174.056 0.1001 +175.043 0.3003 +176.068 2.9029 +177.016 1.5015 +177.068 0.5005 +179.033 0.1001 +181.061 0.1001 +187.042 0.1001 +188.068 1.6016 +189.075 2.2022 +190.083 7.60761 +191.049 0.9009 +191.081 0.4004 +192.051 0.1001 +193.06 1.4014 +194.064 0.1001 +195.076 0.1001 +203.045 0.1001 +205.061 1.6016 +206.067 0.3003 +207.076 0.2002 +209.058 0.6006 +210.061 0.1001 +211.07 0.2002 +217.059 0.1001 +219.041 5.005 +220.046 0.7007 +221.056 8.20821 +222.061 1.3013 +223.072 3.5035 +224.075 0.3003 +225.049 0.2002 +231.04 0.2002 +233.056 6.40641 +234.06 1.001 +235.071 1.6016 +236.069 0.2002 +237.051 1.5015 +238.057 0.2002 +239.066 0.6006 +245.059 0.2002 +247.035 3.1031 +248.044 0.6006 +249.051 87.08709 +249.367 0.1001 +250.054 12.21221 +251.065 5.50551 +252.069 0.9009 +253.051 0.3003 +259.037 0.1001 +261.051 15.91592 +261.152 0.1001 +262.056 2.7027 +263.065 1.9019 +264.071 0.3003 +265.047 0.9009 +266.052 1.2012 +267.061 3.9039 +268.064 0.4004 +273.055 0.1001 +274.072 0.1001 +275.065 0.3003 +276.057 0.1001 +276.817 0.1001 +277.045 100 +277.448 0.1001 +278.049 17.11712 +279.061 29.32933 +280.064 4.6046 +281.054 0.8008 +282.048 0.3003 +283.055 0.1001 +289.045 8.70871 +290.048 1.8018 +291.061 2.8028 +292.067 1.3013 +293.072 0.7007 +294.055 0.1001 +295.056 2.2022 +296.062 0.4004 +297.067 0.2002 +303.061 1.7017 +304.067 0.3003 +305.047 0.2002 +306.061 0.5005 +307.055 41.04104 +308.059 7.20721 +309.07 1.001 +310.077 0.1001 +311.049 0.4004 +317.044 0.3003 +318.058 0.1001 +319.055 3.4034 +320.055 2.3023 +321.058 0.6006 +325.065 0.5005 +332.087 0.1001 +334.066 0.3003 +335.074 1.2012 +336.076 0.2002 +337.066 0.1001 +338.083 0.1001 +350.098 0.1001 +353.082 0.1001 +368.106 0.3003 + +# SampleName = Safranin +# InChI = InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1 +# InChIKey = WULISCVZERSMML-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000010010000000001000110001100000000000010010001000000100000001110010000010101010000101100111100001010111101000000000000000000000000000 +196.085 0.1001 +197.093 0.4004 +198.098 0.1001 +208.091 0.1001 +209.097 0.1001 +210.1 1.1011 +211.106 0.7007 +212.112 0.4004 +213.111 0.1001 +220.083 0.1001 +221.092 0.2002 +222.1 0.4004 +223.096 1.7017 +224.101 0.2002 +237.11 2.3023 +238.118 10.81081 +239.12 1.4014 +248.114 0.1001 +256.094 0.2002 +257.101 0.2002 +258.101 0.1001 +259.107 0.1001 +260.114 0.3003 +261.12 0.1001 +269.102 0.1001 +270.108 0.1001 +271.114 0.2002 +272.114 0.4004 +273.122 2.002 +274.128 1.001 +275.134 0.2002 +279.088 0.1001 +280.095 0.6006 +281.102 0.5005 +282.1 0.5005 +283.106 0.9009 +284.111 1.001 +285.111 0.5005 +286.128 0.5005 +287.136 0.9009 +288.144 1.8018 +289.147 0.2002 +296.114 0.2002 +297.122 2.2022 +298.128 4.1041 +299.126 11.61161 +300.131 6.20621 +301.135 0.8008 +313.14 1.2012 +314.147 2.3023 +314.944 0.1001 +315.156 100 +316.159 17.81782 +317.161 0.2002 + +# SampleName = Safranin +# InChI = InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1 +# InChIKey = WULISCVZERSMML-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000010010000000001000110001100000000000010010001000000100000001110010000010101010000101100111100001010111101000000000000000000000000000 +238.118 0.3003 +298.128 0.2002 +299.125 0.3003 +300.132 0.2002 +314.925 0.1001 +315.156 100 +316.159 16.51652 +317.162 0.2002 + +# SampleName = Safranin +# InChI = InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1 +# InChIKey = WULISCVZERSMML-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000010010000000001000110001100000000000010010001000000100000001110010000010101010000101100111100001010111101000000000000000000000000000 +210.099 0.1001 +223.097 0.2002 +237.11 0.3003 +238.118 1.9019 +239.121 0.2002 +273.121 0.3003 +274.128 0.2002 +280.095 0.1001 +281.101 0.1001 +283.106 0.1001 +284.112 0.2002 +285.109 0.1001 +286.127 0.1001 +287.135 0.1001 +288.145 0.4004 +297.12 0.3003 +298.128 1.001 +299.125 2.3023 +300.131 1.5015 +301.133 0.2002 +313.139 0.2002 +314.147 0.5005 +314.937 0.1001 +315.156 100 +316.159 17.21722 +317.161 0.2002 + +# SampleName = Betaine-Aldehyde +# InChI = InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 +# InChIKey = SXKNCCSPZDCRFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000010000000001000001001000000110001111010110010000000000000000000000000000 +42 0.51723 +43 1.09456 +44 0.45861 +56 0.16867 +57 0.17771 +58 31.25975 +59 100 +60 0.43728 +61 4.92943 +70 0.16656 +71 0.15369 +72 0.51435 +73 0.88377 +74 0.11026 +84 0.95509 +87 2.45609 +88 0.10901 +101 0.19582 +102 70.52964 +103 0.12784 + +# SampleName = Boldine +# InChI = InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 +# InChIKey = LZJRNLRASBVRRX-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741520000363 +# MSLevel = MS2 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000101000010110001000001110110100110011111010000011111011111111011011111111111000000000000000000000000000 +44 8.87724 +45 1.91445 +58 0.10782 +165 0.20651 +166 0.1232 +177 1.80232 +178 0.17785 +191 0.27165 +194 0.55135 +195 0.12628 +205 12.85437 +206 0.42786 +207 0.17175 +209 0.62101 +210 0.13648 +211 0.12665 +219 0.30158 +222 2.79483 +223 0.44046 +225 1.4441 +226 0.37359 +233 12.38905 +234 1.48492 +235 0.20298 +236 0.1824 +237 61.99653 +238 0.34967 +239 0.61117 +240 0.15619 +247 0.16985 +250 2.39228 +251 1.05316 +252 0.13898 +253 2.13759 +254 1.85958 +255 0.30912 +264 0.3238 +265 100 +266 7.89576 +267 2.91319 +268 0.35221 +269 0.30638 +270 0.25829 +282 13.00806 +283 0.38489 +297 20.63547 +298 0.65248 +328 0.7696 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795319999841 +# MSLevel = MS2 +# NumPeaks = 188 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +30 1.01539 +31 0.56334 +32 0.22494 +41 0.13419 +42 0.37257 +43 0.95928 +44 12.54145 +45 0.55354 +46 0.10661 +55 3.08358 +56 1.03137 +57 2.91597 +58 22.70635 +59 0.44568 +60 0.23948 +67 0.80047 +69 0.90067 +70 0.31895 +71 0.65172 +77 0.47361 +79 0.55154 +81 0.75677 +82 0.16125 +83 1.05206 +84 0.13577 +91 1.20432 +93 0.94916 +94 0.39194 +95 0.66858 +96 0.20001 +97 0.54446 +103 0.50087 +105 0.44167 +106 0.10232 +107 0.62735 +108 0.36551 +109 0.17906 +115 1.21066 +116 0.1722 +117 0.40007 +119 0.33697 +120 0.26235 +121 2.57516 +122 0.28913 +123 0.12137 +124 0.15826 +127 0.58536 +128 1.32264 +129 1.54148 +130 0.16307 +131 1.56482 +132 0.81907 +133 0.38142 +134 0.30348 +135 0.22033 +136 0.1061 +137 6.55662 +138 0.22613 +139 0.11048 +141 3.94179 +142 0.49546 +143 1.61825 +144 5.55643 +145 1.68941 +146 1.35147 +147 0.79617 +148 0.39458 +149 0.61778 +150 0.3779 +151 0.62014 +152 1.30097 +153 10.04337 +154 1.9181 +155 18.57152 +156 3.32929 +157 2.03141 +158 4.26633 +159 10.13035 +160 1.47715 +161 15.67178 +162 1.24284 +163 0.78079 +164 1.07397 +165 32.36052 +166 2.85653 +167 3.31363 +168 5.50256 +169 2.59575 +170 1.54293 +171 14.87907 +172 7.83496 +173 2.09526 +174 2.67053 +175 4.93511 +176 0.75649 +177 1.91173 +178 2.86012 +179 3.94628 +180 1.33575 +181 18.98672 +182 5.35975 +183 31.22346 +184 3.54304 +185 7.28621 +186 4.55616 +187 19.64735 +188 0.9188 +189 1.36115 +190 1.67616 +191 7.24279 +192 1.86985 +193 15.23437 +194 13.0521 +195 3.71443 +196 0.95829 +197 7.52548 +198 6.08431 +199 43.02732 +200 6.68295 +201 5.46363 +202 1.45862 +203 1.85838 +204 0.33647 +205 1.29981 +206 0.62674 +207 2.8821 +208 2.85299 +209 10.97066 +210 6.77903 +211 5.8811 +212 5.21791 +213 10.23873 +214 1.52045 +215 40.79062 +216 1.10444 +217 0.29104 +218 1.03469 +219 3.80136 +220 3.49211 +221 5.5777 +222 1.31173 +223 9.54376 +224 1.75035 +225 29.51212 +226 2.3004 +227 1.71702 +228 1.93666 +229 0.56082 +230 0.49867 +231 0.13429 +232 0.12971 +233 0.33524 +234 0.44536 +235 1.10906 +236 3.34912 +237 1.44321 +238 2.31816 +239 2.58065 +240 0.69951 +241 13.34694 +242 1.04241 +243 12.89584 +244 0.96063 +248 0.96674 +249 0.52806 +250 2.74213 +251 3.50792 +252 1.91805 +253 1.75881 +254 1.02089 +256 0.34117 +257 0.25302 +264 0.14213 +265 0.28415 +266 7.93418 +267 3.19345 +268 0.65585 +269 0.68405 +270 0.16025 +272 0.15523 +280 0.19977 +282 3.2099 +283 0.33113 +285 1.12801 +298 0.24118 +299 0.54999 +300 100 +301 6.572 + +# SampleName = Emetine +# InChI = InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 +# InChIKey = AUVVAXYIELKVAI-CKBKHPSWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737599999755 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001000000100110000101000010110011001001111010101110011111000000011011111111111111011111111111000000000000000000000000000 +165.089 0.1001 +177.088 0.1001 +179.105 0.1001 +191.1 0.1001 +192.1 0.3003 +194.116 0.3003 +206.115 0.2002 +220.132 0.3003 +244.132 0.1001 +246.146 5.90591 +247.149 0.6006 +257.149 0.3003 +272.161 0.7007 +273.165 0.1001 +274.176 4.4044 +275.181 0.5005 +286.179 0.1001 +288.192 0.3003 +300.191 0.4004 +464.275 5.005 +465.279 1.1011 +479.287 0.5005 +480.292 0.3003 +480.767 0.1001 +480.95 0.1001 +481.301 100 +481.596 0.1001 +481.835 0.1001 +481.979 0.1001 +482.304 22.32232 +483.308 0.7007 + +# SampleName = Xanthotoxin +# InChI = InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 +# InChIKey = QXKHYNVANLEOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747359999994 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +158.035 0.1001 +161.059 1.1011 +173.058 0.7007 +174.03 0.6006 +185.022 1.1011 +186.025 0.1001 +189.053 1.2012 +190.056 0.1001 +202.024 8.90891 +203.028 0.8008 +216.037 0.1001 +216.903 0.1001 +217.048 100 +217.376 0.1001 +218.051 10.11011 +219.053 0.5005 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +123.052 0.1001 +136.06 11.21121 +137.062 0.5005 +193.048 0.1001 +232.08 26.62663 +233.082 2.9029 +234.086 0.1001 +250.091 2.002 +251.095 0.1001 +312.045 0.3003 +328.099 0.1001 +330.056 0.7007 +331.059 0.1001 +335.059 0.2002 +348.066 5.4054 +349.067 0.5005 +370.988 0.5005 +388.999 0.1001 +410.021 0.7007 +415.03 0.1001 +426.07 0.1001 +427.655 0.1001 +428.031 100 +428.212 0.1001 +428.486 0.1001 +428.785 0.1001 +429.034 11.91191 +430.035 1.7017 +444.086 4.1041 +445.086 0.7007 +446.1 0.1001 +524.052 40.24024 +525.056 6.70671 +526.056 1.1011 +529.05 0.1001 +542.062 19.91992 +543.064 3.4034 +544.067 0.7007 +664.109 3.1031 +664.303 0.1001 +665.107 0.8008 +666.108 0.1001 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279896 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +119.034 0.3003 +136.06 100 +137.062 5.3053 +268.101 68.76877 +269.103 6.90691 +270.106 0.4004 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +120.019 0.8008 +133.028 0.1001 +135.042 100 +136.046 6.70671 +137.047 0.1001 + +# SampleName = Safranin +# InChI = InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1 +# InChIKey = WULISCVZERSMML-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000010010000000001000110001100000000000010010001000000100000001110010000010101010000101100111100001010111101000000000000000000000000000 +167.07 0.2002 +168.075 0.1001 +180.076 0.1001 +181.078 0.1001 +182.079 0.2002 +183.087 0.1001 +193.073 0.1001 +194.077 0.1001 +195.083 0.3003 +196.086 0.8008 +197.093 3.6036 +198.097 0.9009 +199.102 0.1001 +204.07 0.1001 +205.074 0.2002 +206.075 0.4004 +207.083 0.5005 +208.089 1.001 +209.094 0.5005 +210.1 7.70771 +211.106 5.4054 +212.111 1.8018 +213.111 0.4004 +219.087 0.1001 +220.084 1.4014 +221.091 1.8018 +222.096 2.9029 +223.095 9.10911 +224.1 1.4014 +231.087 0.1001 +232.093 0.2002 +233.098 0.3003 +234.101 0.3003 +235.1 0.2002 +236.105 0.4004 +237.11 17.91792 +238.117 41.44144 +239.121 4.8048 +240.126 0.1001 +242.083 0.1001 +243.087 0.2002 +244.09 0.1001 +245.097 0.2002 +246.103 0.3003 +247.11 0.4004 +248.114 0.7007 +249.119 0.2002 +255.089 0.5005 +256.095 1.5015 +257.099 1.3013 +258.099 1.2012 +259.107 0.8008 +260.114 1.7017 +261.12 0.5005 +262.129 0.3003 +266.078 0.2002 +267.084 0.2002 +268.084 0.3003 +269.1 0.7007 +270.109 1.3013 +271.114 1.5015 +272.114 3.4034 +273.122 10.31031 +274.127 4.1041 +275.134 0.7007 +279.087 0.9009 +280.095 4.004 +281.1 2.2022 +282.099 3.5035 +283.105 4.4044 +284.109 5.2052 +285.111 2.5025 +286.127 3.6036 +287.135 4.9049 +288.144 5.3053 +289.146 0.8008 +296.113 1.4014 +297.121 9.80981 +298.127 12.51251 +299.125 46.34635 +300.13 18.21822 +301.135 1.9019 +312.121 0.2002 +313.139 6.50651 +314.147 7.30731 +314.917 0.1001 +315.155 100 +315.51 0.1001 +315.617 0.1001 +316.158 18.41842 +317.16 0.2002 +329.111 0.1001 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +120.018 3.3033 +121.025 0.2002 +133.025 0.1001 +134.932 0.1001 +135.042 100 +136.045 7.60761 +137.046 0.2002 + +# SampleName = Chelidonine +# InChI = InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 +# InChIKey = GHKISGDRQRSCII-ZOCIIQOWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2787080000012 +# MSLevel = MS2 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000001000001001000000010110000001001110110011000100110100001111011110001000011110011110101011011111111111000000000000000000000000000 +32 0.51715 +33 0.46192 +103 0.26624 +135 5.40961 +136 0.65035 +143 0.23764 +149 0.59981 +150 0.1267 +151 0.1363 +159 0.19791 +161 1.73209 +162 0.23411 +163 2.77188 +164 0.54091 +173 1.3668 +174 0.24198 +175 0.10149 +176 0.73166 +177 0.10938 +187 0.40236 +188 0.70792 +189 0.48916 +190 0.2242 +217 0.35341 +235 0.31689 +237 0.51868 +245 0.19499 +247 10.77206 +248 0.59114 +249 0.14659 +251 0.17282 +263 0.23244 +265 1.75664 +266 0.27552 +267 0.22645 +275 100 +276 1.93854 +277 0.18103 +279 0.17776 +293 3.87291 +294 0.28792 +295 8.56194 +296 0.87232 +304 0.11395 +305 33.74191 +306 2.06524 +307 0.54444 +323 45.5098 +324 2.0053 +334 0.14185 +336 9.44872 +337 0.50295 +354 66.39483 +355 3.60167 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795319999841 +# MSLevel = MS2 +# NumPeaks = 208 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +28 0.1068 +29 0.34027 +30 2.98501 +31 1.50822 +32 0.48819 +33 0.17103 +41 0.73336 +42 1.0331 +43 3.01894 +44 30.23462 +45 1.6972 +46 0.19217 +53 0.27189 +55 10.7908 +56 2.6554 +57 8.34756 +58 40.15672 +59 0.62005 +60 0.38181 +65 0.15476 +67 2.54876 +68 0.20844 +69 2.98072 +70 0.55923 +71 1.67193 +72 0.16996 +77 2.09371 +78 0.15936 +79 1.87145 +80 0.1668 +81 1.90793 +82 0.35786 +83 2.53571 +84 0.29972 +85 0.11634 +86 0.14203 +91 4.18822 +92 0.14548 +93 2.40415 +94 1.01422 +95 1.30719 +96 0.38289 +97 1.23048 +103 2.00954 +104 0.20083 +105 1.26898 +106 0.21205 +107 1.77109 +108 0.68251 +109 0.50742 +110 0.2683 +112 0.12258 +115 5.94164 +116 0.70005 +117 1.65492 +118 0.47245 +119 0.65917 +120 0.59905 +121 4.8809 +122 1.22315 +123 0.27665 +124 0.27723 +127 3.75992 +128 7.17941 +129 5.87783 +130 0.81518 +131 4.96716 +132 2.31223 +133 0.74322 +134 0.86775 +135 0.58685 +136 0.40848 +137 12.99414 +138 0.66334 +139 0.52624 +140 0.18664 +141 17.83591 +142 2.16087 +143 4.93178 +144 20.76675 +145 4.36378 +146 3.63595 +147 2.07671 +148 1.00263 +149 1.46269 +150 0.60019 +151 1.53337 +152 7.91673 +153 42.37801 +154 7.35188 +155 52.36186 +156 12.68383 +157 6.72392 +158 14.54523 +159 21.43365 +160 3.90449 +161 33.70233 +162 2.31807 +163 1.20703 +164 3.21872 +165 100 +166 9.36698 +167 9.09381 +168 18.01534 +169 7.78384 +170 7.00876 +171 48.20802 +172 19.34821 +173 3.96197 +174 6.26981 +175 8.50431 +176 1.93154 +177 4.96605 +178 9.28414 +179 9.07367 +180 4.5072 +181 51.17409 +182 18.47979 +183 48.60619 +184 11.09396 +185 20.53375 +186 10.15604 +187 26.38249 +188 1.91157 +189 4.27109 +190 5.89415 +191 13.57954 +192 3.10615 +193 23.60045 +194 29.91651 +195 8.67921 +196 2.74871 +197 19.12048 +198 18.27597 +199 69.13096 +200 13.92195 +201 9.34825 +202 3.70863 +203 2.66538 +204 0.53608 +205 3.37215 +206 2.1274 +207 7.07119 +208 8.22736 +209 17.04587 +210 17.15438 +211 9.93882 +212 12.89591 +213 17.25122 +214 2.9288 +215 35.53903 +216 2.62324 +217 0.40556 +218 3.11929 +219 6.31277 +220 8.58833 +221 9.1718 +222 2.47346 +223 18.76119 +224 4.06965 +225 34.78933 +226 5.3177 +227 2.84551 +228 3.03331 +229 0.68029 +230 0.54534 +231 0.24402 +232 0.37091 +233 0.64314 +234 1.24195 +235 2.93619 +236 5.65336 +237 2.22127 +238 3.71002 +239 3.86122 +240 1.15098 +241 16.51825 +242 1.53746 +243 9.32721 +244 0.62674 +246 0.23193 +248 2.76891 +249 0.94157 +250 4.6865 +251 3.41319 +252 3.28636 +253 1.25484 +254 1.24726 +256 0.48077 +257 0.26391 +264 0.37778 +265 0.37508 +266 11.63102 +267 3.59956 +268 0.75882 +269 0.48909 +270 0.20533 +272 0.13049 +280 0.14315 +281 0.12318 +282 2.01727 +283 0.30532 +284 0.20927 +285 1.33097 +298 0.21781 +299 0.34852 +300 41.90217 +301 4.92749 + +# SampleName = 3,4,5-TRIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ +# InChIKey = YTFVRYKNXDADBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100000000000111011010011010100101101111000000000000000000000000000 +118.039 0.2002 +119.047 0.3003 +121.064 0.3003 +123.042 0.1001 +130.04 0.7007 +131.047 0.7007 +132.055 0.6006 +133.062 1.2012 +134.069 0.3003 +135.042 1.6016 +136.048 0.4004 +137.058 0.2002 +138.066 0.9009 +139.073 0.4004 +144.055 0.2002 +145.029 0.2002 +146.036 0.4004 +147.042 5.70571 +148.049 2.3023 +149.058 2.5025 +150.065 1.6016 +151.073 0.6006 +154.06 1.3013 +155.065 0.1001 +158.035 0.2002 +159.042 0.4004 +160.05 1.6016 +161.058 2.6026 +162.066 11.11111 +163.04 9.60961 +164.047 1.1011 +164.073 0.4004 +165.058 0.7007 +165.083 0.7007 +166.061 0.1001 +167.068 2.4024 +168.071 0.2002 +169.084 4.3043 +170.088 0.3003 +172.048 0.1001 +173.022 0.1001 +174.029 1.5015 +175.037 5.1051 +176.045 4.4044 +177.053 6.20621 +178.06 14.31431 +179.067 3.1031 +180.075 1.6016 +181.076 0.1001 +182.056 0.1001 +188.045 0.9009 +189.052 3.5035 +190.06 47.04705 +191.034 29.42943 +192.038 3.5035 +193.084 29.82983 +194.087 3.003 +195.098 1.001 +196.101 0.1001 +197.079 2.5025 +198.082 0.2002 +205.047 1.8018 +206.055 40.04004 +207.06 4.8048 +208.071 14.71471 +209.074 2.2022 +210.077 0.1001 +220.929 0.1001 +221.078 100 +222.082 10.31031 +223.076 0.5005 +224.065 2.5025 +225.068 0.2002 +239.088 4.5045 +240.092 0.4004 + +# SampleName = Codeine +# InChI = InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +# InChIKey = OROGSEYTTFOCAN-DNJOTXNNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795319999841 +# MSLevel = MS2 +# NumPeaks = 209 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001100000010110000101001011110001000001110110101110001111000000011100011111111011011111111111000000000000000000000000000 +29 0.32967 +30 3.00749 +31 1.32703 +32 0.63014 +33 0.19475 +41 0.6381 +42 1.32164 +43 2.88414 +44 32.98039 +45 1.95805 +46 0.21867 +53 0.2842 +55 9.74397 +56 2.63531 +57 8.99614 +58 48.68332 +59 0.55456 +60 0.47849 +65 0.10342 +67 2.50514 +68 0.22143 +69 2.77042 +70 0.78111 +71 1.83565 +72 0.18883 +77 1.857 +79 1.76913 +80 0.30205 +81 2.10321 +82 0.34252 +83 2.58537 +84 0.35764 +85 0.14559 +86 0.16827 +91 3.79569 +92 0.24345 +93 2.24937 +94 1.18768 +95 1.38085 +96 0.44394 +97 1.30361 +98 0.21737 +103 1.69431 +104 0.16473 +105 1.15514 +106 0.13174 +107 1.73605 +108 0.90726 +109 0.34722 +110 0.31875 +112 0.12431 +115 4.98296 +116 1.03175 +117 1.69921 +118 0.41937 +119 0.79348 +120 0.47633 +121 5.49372 +122 1.24522 +123 0.3729 +124 0.30646 +127 2.9367 +128 5.34267 +129 5.45774 +130 0.5496 +131 4.6282 +132 2.41753 +133 0.89783 +134 0.91251 +135 0.76232 +136 0.41565 +137 15.77834 +138 0.93744 +139 0.44254 +140 0.23012 +141 16.50452 +142 1.53558 +143 4.72363 +144 20.98913 +145 4.17461 +146 4.15305 +147 2.31036 +148 1.22118 +149 1.60244 +150 0.60352 +151 1.5567 +152 6.66232 +153 36.97646 +154 6.67533 +155 54.01804 +156 10.62941 +157 6.40676 +158 14.48381 +159 25.17454 +160 3.28544 +161 39.42445 +162 2.6358 +163 1.73152 +164 3.12846 +165 100 +166 8.73348 +167 8.80354 +168 17.53252 +169 7.90819 +170 5.59168 +171 48.42487 +172 20.37962 +173 5.50514 +174 6.95779 +175 10.72905 +176 1.97739 +177 5.06858 +178 9.29141 +179 9.57579 +180 4.03127 +181 52.84381 +182 16.38206 +183 62.83934 +184 10.2542 +185 22.18416 +186 11.37412 +187 36.93749 +188 2.28661 +189 4.17192 +190 6.05942 +191 15.86947 +192 4.18178 +193 29.45107 +194 34.267 +195 9.1817 +196 2.60223 +197 18.23653 +198 19.15173 +199 90.36726 +200 15.85629 +201 12.0427 +202 3.95442 +203 4.2579 +204 0.73284 +205 3.33553 +206 1.86338 +207 7.51685 +208 7.9306 +209 22.97209 +210 18.39324 +211 12.31806 +212 14.53787 +213 21.34722 +214 4.01198 +215 56.53886 +216 4.70102 +217 0.41676 +218 2.76805 +219 8.49393 +220 8.97434 +221 11.72538 +222 3.06038 +223 24.18004 +224 4.3732 +225 50.43356 +226 5.55275 +227 3.64117 +228 4.29106 +229 1.12295 +230 0.72923 +231 0.28352 +232 0.459 +233 0.61684 +234 1.41457 +235 2.8287 +236 7.85868 +237 2.98981 +238 4.49189 +239 4.93587 +240 1.80392 +241 23.0069 +242 1.8004 +243 16.37593 +244 1.24811 +246 0.1746 +248 3.01492 +249 1.18451 +250 5.73219 +251 5.49004 +252 4.07565 +253 2.47889 +254 1.88015 +255 0.11254 +256 0.67763 +257 0.52504 +264 0.46197 +265 0.59809 +266 16.97875 +267 5.07708 +268 1.09135 +269 0.92134 +270 0.3895 +272 0.25378 +280 0.29887 +281 0.1343 +282 3.91371 +283 0.43342 +284 0.25409 +285 1.91829 +286 0.12414 +298 0.32891 +299 0.62087 +300 93.60405 +301 9.01988 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736239999927 +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +115.053 10.21021 +116.056 1.5015 +117.058 12.81281 +118.064 61.06106 +119.067 5.70571 +126.046 0.1001 +127.053 2.6026 +128.052 1.6016 +129.055 0.3003 +130.064 13.41341 +131.068 2.002 +132.079 25.12512 +133.082 2.3023 +140.048 0.9009 +141.055 0.4004 +142.064 21.22122 +143.071 41.24124 +144.079 42.24224 +145.075 4.6046 +145.967 0.1001 +146.059 100 +147.062 9.40941 +148.065 0.2002 +158.082 0.7007 +159.09 13.81381 +160.078 3.3033 +161.074 0.2002 +170.058 22.72272 +171.061 2.3023 +188.069 6.70671 +189.071 0.9009 + +# SampleName = BERGAPTEN +# InChI = InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +# InChIKey = BGEBZHIAGXMEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747359999994 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +161.058 0.1002 +173.057 0.6012 +174.029 0.3006 +189.051 0.1002 +202.024 14.62926 +203.026 1.40281 +217.047 100 +218.05 10.02004 +219.052 0.501 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.053 0.2002 +147.064 0.1001 +255.083 0.1001 +273.093 0.2002 +302.771 0.1001 +302.862 0.1001 +303.046 100 +303.676 0.1001 +304.049 10.31031 +305.052 0.5005 +309.114 0.4004 +449.102 2.7027 +450.106 0.4004 +465.097 37.33734 +466.1 6.20621 +467.103 0.3003 +611.153 6.20621 +612.156 1.5015 +613.158 0.1001 + +# SampleName = 5-Hydroxytryptophan +# InChI = InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) +# InChIKey = LDCYZAJDBXYCGN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782439999628 +# MSLevel = MS2 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001110000000111011100010000010100111010101110111111011111000000000000000000000000000 +41.038 1.83765 +43.02 1.51793 +43.049 0.77072 +55.052 1.36355 +57.072 1.12052 +59.042 0.49801 +65.031 0.46833 +67.045 1.26892 +69.068 1.19721 +71.055 0.33197 +73.037 0.87749 +74.022 2.53785 +77.038 0.88934 +79.054 2.65637 +81.091 0.43277 +83.091 0.26683 +89.039 0.75886 +91.047 1.31574 +92.058 0.55727 +93.056 0.59283 +95.095 0.3498 +103.054 8.49004 +104.052 1.18526 +105.049 0.64622 +105.067 3.6992 +106.064 20.80677 +107.048 11.05578 +108.046 0.78257 +109.114 0.28456 +114.044 0.33197 +115.053 11.53387 +116.049 7.8496 +117.055 8.46016 +118.066 1.70119 +119.088 0.5751 +120.077 1.73108 +121.005 0.43874 +121.021 1.07271 +121.063 0.97231 +123.071 0.55727 +128.063 0.64622 +129.063 0.33197 +130.066 12.89841 +131.054 24.66135 +132.078 5.78685 +133.054 14.50199 +133.944 0.66404 +134.062 100 +135.065 2.70319 +140.044 1.47012 +141.057 0.97231 +142.06 2.26494 +143.066 2.27689 +144.052 3.39741 +145.06 1.04382 +146.055 16.03586 +147.06 1.25697 +148.07 7.36355 +157.038 0.4743 +158.057 17.92829 +159.066 32.19124 +160.076 8.37151 +161.083 0.88337 +162.055 12.55976 +175.081 0.99602 +186.053 2.15837 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +43.019 0.35425 +51.025 0.44123 +55.02 0.29036 +65.039 5.38335 +67.055 1.15922 +77.039 20.08477 +78.043 0.37133 +79.055 0.95648 +81.07 0.9122 +91.054 100 +92.057 1.77916 +93.062 0.77429 +94.044 1.08521 +95.05 37.22482 +96.054 0.53359 +103.056 1.78391 +105.046 1.19718 +107.049 13.1503 +108.07 0.63987 +109.066 1.65391 +117.06 0.92042 +118.066 1.96989 +119.052 15.30143 +120.057 0.60919 +123.043 6.32275 +136.076 3.03391 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799719999921 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +103.054 0.2002 +121.063 100 +122.067 8.20821 +138.089 0.2002 + +# SampleName = Aloin +# InChI = InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 +# InChIKey = AFHJQYHRLPMKHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782839999945 +# MSLevel = MS2 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000000000011100011000011110011110001011110101001111000000000000000000000000000 +168.042 0.1001 +206.167 0.1001 +209.056 0.2002 +211.073 28.62863 +212.077 2.8028 +215.96 0.1001 +226.066 0.1001 +227.067 1.8018 +233.038 0.1001 +238.885 0.1001 +238.91 0.1001 +239.068 100 +239.908 0.1001 +240.071 12.51251 +241.088 0.7007 +255.062 1.7017 +256.068 0.5005 +256.094 0.1001 +257.078 29.22923 +257.197 0.2002 +258.08 3.8038 +263.065 1.5015 +263.132 0.1001 +264.068 0.1001 +267.066 0.3003 +267.239 0.1001 +268.069 0.2002 +269.077 0.7007 +273.643 0.1001 +278.068 0.2002 +279.058 0.1001 +281.086 0.8008 +285.079 0.1001 +290.869 0.1001 +293.074 0.3003 +294.084 0.1001 +295.09 0.1001 +297.071 0.1001 +305.085 0.1001 +307.059 0.1001 +311.194 0.1001 +317.078 0.3003 +319.094 0.2002 +321.06 0.1001 +329.155 0.1001 +329.527 0.1001 +335.09 0.4004 +337.904 0.1001 +347.094 0.3003 +363.096 0.1001 +365.095 0.7007 +365.878 0.1001 +383.113 1.001 +384.112 0.1001 +419.116 0.3003 +420.163 0.1001 +420.22 0.1001 +421.224 0.4004 +491.101 0.1001 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +119.048 0.3003 +123.042 27.32733 +124.047 1.7017 +127.037 0.4004 +135.046 0.1001 +137.058 0.3003 +138.895 0.1001 +138.931 0.1001 +138.965 0.1001 +139.037 100 +139.157 0.1001 +139.234 0.1001 +140.041 5.2052 +141.045 0.1001 +143.051 0.1001 +147.042 12.41241 +148.045 0.6006 +151.037 3.3033 +151.094 0.1001 +152.042 0.3003 +153.053 0.7007 +161.059 1.1011 +163.038 1.7017 +164.036 0.1001 +165.052 28.82883 +166.056 2.002 +167.032 0.1001 +169.047 3.7037 +170.056 0.1001 +179.065 0.9009 +181.047 1.9019 +182.048 0.2002 +189.051 0.7007 +203.064 0.3003 +205.082 0.9009 +206.089 0.1001 +207.062 11.31131 +208.067 1.001 +213.05 0.4004 +227.063 0.2002 +231.061 1.7017 +232.066 0.1001 +233.041 0.1001 +244.067 0.1001 +245.076 0.2002 +249.072 8.30831 +250.075 0.9009 +255.062 0.8008 +273.072 10.51051 +274.075 1.1011 +289.065 0.1001 +290.07 0.5005 +291.082 69.76977 +291.247 0.1001 +291.548 0.1001 +292.086 7.90791 +292.172 0.1001 +292.217 0.1001 +293.095 0.2002 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +263 0.40312 +264 0.17063 +275 4.65269 +276 0.45754 +277 0.13075 +278 4.14859 +279 0.17 +291 2.60553 +292 68.55643 +293 0.30945 +303 0.27691 +304 14.55825 +305 0.99508 +306 20.51824 +307 0.38868 +318 2.00827 +319 0.30821 +320 100 +321 30.89308 +335 0.14409 +336 29.08828 +337 0.56492 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799719999921 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +102.042 0.1001 +103.05 2.2022 +104.063 0.1001 +119.049 1.2012 +120.057 1.1011 +121.063 100 +121.784 0.1001 +121.813 0.1001 +122.067 8.70871 +134.937 0.3003 +152.955 0.1001 +159.871 0.1001 +232.958 0.2002 +422.495 0.1001 +439.515 0.1001 +582.782 0.1001 +935.095 0.1001 + +# SampleName = BERGAPTEN +# InChI = InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +# InChIKey = BGEBZHIAGXMEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747359999994 +# MSLevel = MS2 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +115.052 0.5005 +117.067 0.1001 +118.04 0.1001 +131.047 0.7007 +133.063 0.2002 +143.048 0.4004 +145.062 0.5005 +146.035 0.6006 +147.039 0.1001 +158.035 0.6006 +159.04 0.1001 +161.058 1.9019 +162.062 0.1001 +173.057 3.1031 +174.029 6.00601 +175.033 0.4004 +189.053 0.5005 +201.865 0.1001 +201.91 0.1001 +202.024 100 +203.027 10.11011 +204.028 0.5005 +217.047 81.98198 +218.05 9.10911 +219.052 0.5005 + +# SampleName = Vitexin-2''-O-rhamnoside +# InChI = InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +# InChIKey = LYGPBZVKGHHTIE-HUBYJIGHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2716400001127 +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.056 0.501 +283.059 0.1002 +295.057 0.1002 +313.065 0.8016 +337.066 0.1002 +367.076 0.1002 +397.087 0.3006 +415.097 0.9018 +416.098 0.1002 +433.108 13.52705 +434.111 1.90381 +435.114 0.1002 +459.124 0.1002 +578.526 0.1002 +578.645 0.1002 +578.769 0.1002 +578.862 0.1002 +579.164 100 +579.739 0.1002 +579.86 0.1002 +579.941 0.1002 +580.167 21.64329 +581.169 1.30261 + +# SampleName = Amentoflavone +# InChI = InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +# InChIKey = YUSWMAULDXZHPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2727760000362 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000001000011100010000110110011110001010100101001111000000000000000000000000000 +538.44 0.1001 +538.624 0.1001 +538.803 0.1001 +539.09 100 +539.448 0.1001 +539.543 0.1001 +539.677 0.1001 +539.792 0.1001 +540.092 25.92593 +540.236 0.1001 +540.322 0.1001 +541.095 2.7027 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.280880000053 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +129.054 0.1001 +302.841 0.1001 +303.048 100 +303.434 0.1001 +304.051 11.11111 +305.053 0.5005 +465.098 1.001 +466.101 0.2002 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2802439999577 +# MSLevel = MS2 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +107.047 0.1002 +119.048 1.30261 +120.057 0.2004 +121.027 0.3006 +123.044 0.2004 +135.043 18.53707 +136.049 1.50301 +141.069 0.4008 +145.065 0.9018 +153.072 0.2004 +155.084 0.3006 +157.065 0.3006 +159.079 0.8016 +160.052 0.1002 +161.094 0.2004 +163.94 0.2004 +165.067 1.50301 +166.071 0.2004 +169.064 0.2004 +171.042 0.3006 +173.093 0.1002 +181.06 0.1002 +181.953 0.1002 +182.071 0.1002 +183.079 4.00802 +184.081 0.3006 +185.062 0.1002 +187.072 0.8016 +193.063 1.40281 +194.071 0.2004 +199.073 0.1002 +201.09 1.002 +210.066 0.4008 +211.073 7.71543 +212.079 0.8016 +213.055 0.2004 +214.06 0.3006 +227.068 0.7014 +228.075 2.70541 +228.89 0.1002 +228.919 0.1002 +229.083 100 +229.344 0.1002 +229.417 0.1002 +229.988 0.1002 +230.087 11.22245 +231.088 0.6012 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741679999808 +# MSLevel = MS2 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +119.048 0.8008 +121.028 0.1001 +123.043 27.12713 +124.046 2.002 +127.039 0.5005 +135.043 0.5005 +137.02 0.2002 +137.059 0.4004 +138.954 0.1001 +139.037 100 +139.203 0.1001 +140.042 5.3053 +141.044 0.1001 +143.049 0.9009 +147.043 20.62062 +148.046 1.7017 +151.037 2.6026 +152.046 0.2002 +153.052 0.9009 +159.042 0.2002 +161.058 6.30631 +162.061 0.5005 +163.037 2.002 +164.04 0.2002 +165.052 12.81281 +166.055 0.9009 +167.029 0.2002 +169.047 2.6026 +177.054 0.9009 +178.062 0.1001 +179.068 5.70571 +180.072 0.3003 +181.047 2.002 +185.057 0.1001 +187.068 0.1001 +189.052 2.7027 +190.053 0.2002 +203.066 0.5005 +205.083 1.001 +206.088 0.1001 +207.062 25.52552 +208.066 2.4024 +213.052 0.6006 +227.066 0.3003 +231.064 1.8018 +245.073 0.3003 +249.071 3.3033 +250.077 0.4004 +255.062 0.8008 +273.073 3.003 +274.072 0.2002 +291.082 3.5035 +292.087 0.3003 + +# SampleName = Phlorizin +# InChI = InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = IOUVKUPGCMBWBT-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2729679999384 +# MSLevel = MS2 +# NumPeaks = 196 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +107.048 4.6046 +108.044 0.1001 +114.698 0.1001 +121.065 1.3013 +121.703 0.2002 +123.038 0.2002 +127.037 4.4044 +131.046 2.7027 +131.064 0.1001 +132.05 0.3003 +139.037 0.7007 +145.053 1.5015 +145.08 0.1001 +149.058 15.81582 +150.059 1.2012 +151.038 3.1031 +152.047 0.3003 +152.616 0.3003 +153.012 0.1001 +153.047 0.2002 +155.028 0.1001 +157.071 0.2002 +159.079 0.4004 +161.076 0.2002 +162.055 0.2002 +166.03 0.3003 +168.734 0.2002 +169.048 70.97097 +169.461 0.1001 +170.051 3.6036 +170.101 0.2002 +173.057 5.80581 +173.129 0.1001 +174.055 0.1001 +174.073 0.2002 +175.036 0.1001 +179.066 0.2002 +181.047 3.5035 +187.071 0.7007 +191.065 3.8038 +192.07 0.4004 +193.048 7.40741 +194.052 0.7007 +197.055 0.5005 +199.076 0.4004 +199.959 0.1001 +203.068 0.2002 +205.044 1.1011 +206.047 0.1001 +207.06 0.9009 +209.041 0.2002 +210.141 0.1001 +211.058 9.70971 +211.167 0.1001 +212.029 0.2002 +212.059 0.8008 +213.064 0.1001 +215.067 9.80981 +215.189 0.1001 +216.069 0.7007 +217.049 1.001 +218.095 0.1001 +219.058 0.4004 +219.595 0.2002 +221.071 0.2002 +223.048 0.6006 +227.072 0.8008 +229.039 0.6006 +231.059 0.2002 +232.737 0.2002 +233.075 8.20821 +233.172 0.2002 +234.082 1.5015 +235.057 17.81782 +236.063 3.003 +239.07 0.7007 +241.053 0.7007 +242.048 0.1001 +245.037 0.9009 +245.122 0.1001 +247.057 7.40741 +247.114 0.2002 +248.062 1.5015 +249.071 0.1001 +249.49 0.3003 +251.087 0.2002 +256.072 0.3003 +257.076 4.5045 +257.164 0.1001 +258.084 0.7007 +258.127 0.1001 +259.056 6.80681 +259.158 0.2002 +260.065 0.7007 +263.044 0.2002 +265.068 0.6006 +269.085 0.8008 +269.151 0.2002 +271.099 0.3003 +275.087 100 +275.195 1.1011 +275.241 0.2002 +275.276 0.2002 +275.756 0.2002 +276.09 15.11512 +277.069 5.80581 +277.13 0.1001 +278.069 0.5005 +278.917 0.1001 +279.054 0.2002 +281.011 0.1001 +281.079 2.2022 +281.111 0.2002 +281.144 0.1001 +282.033 0.1001 +282.082 0.4004 +285.064 0.1001 +285.133 0.1001 +286.992 0.2002 +287.087 15.31532 +287.215 0.2002 +288.094 1.8018 +288.206 0.1001 +294.099 0.1001 +295.08 2.002 +295.137 0.1001 +296.098 0.1001 +299.087 8.80881 +300.09 0.8008 +301.08 0.4004 +304.085 0.2002 +307.212 0.3003 +309.06 0.1001 +310.108 0.1001 +311.093 1.6016 +312.094 0.3003 +313.09 0.6006 +315.08 0.1001 +315.554 0.1001 +317.098 14.01401 +317.869 0.1001 +318.101 1.6016 +319.086 0.4004 +322.172 0.2002 +323.088 1.3013 +324.099 0.4004 +325.127 0.2002 +327.114 0.2002 +333.1 0.2002 +335.087 2.6026 +336.097 0.4004 +336.176 0.1001 +337.08 0.4004 +338.114 0.1001 +341.097 10.91091 +342.101 1.001 +347.084 0.5005 +353.097 23.42342 +354.106 3.6036 +354.242 0.3003 +355.113 0.4004 +358.089 0.1001 +364.977 0.1001 +365.098 8.60861 +365.149 0.1001 +365.189 0.1001 +365.312 0.1001 +366.095 1.1011 +366.144 0.2002 +371.107 0.4004 +371.186 0.2002 +383.11 3.1031 +383.215 0.1001 +384.12 0.4004 +385.127 0.1001 +390.233 4.2042 +390.317 0.3003 +391.225 0.2002 +392.217 0.3003 +398.732 0.1001 +401.119 0.2002 +401.185 0.2002 +408.242 2.002 +409.226 2.1021 +409.278 0.2002 +411.22 0.2002 +436.236 6.40641 +436.292 0.2002 +436.39 0.1001 +437.24 2.3023 +437.356 0.3003 +438.236 0.1001 +475.907 0.1001 +477.094 0.1001 +643.817 0.1001 +810.368 0.2002 + +# SampleName = (+/-) Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +# InChIKey = IBRKLUSXDYATLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +115.052 17.01702 +116.057 1.7017 +117.068 15.71572 +118.072 1.5015 +119.049 0.2002 +123.043 0.6006 +126.044 0.1001 +127.052 2.4024 +128.056 0.2002 +130.04 0.1001 +133.062 1.3013 +134.045 0.1001 +134.064 0.1001 +134.092 0.2002 +135.045 1.8018 +135.077 2.5025 +136.079 0.1001 +137.058 8.80881 +138.062 0.5005 +144.056 0.1001 +144.973 0.1001 +145.063 100 +146.066 8.80881 +147.068 0.2002 +148.049 0.9009 +151.073 8.60861 +152.076 0.7007 +161.058 0.4004 +162.089 0.3003 +163.073 72.67267 +164.077 6.40641 +165.08 0.1001 +180.1 21.12112 +181.103 1.8018 + +# SampleName = Allocryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = HYBRYAPKQCZIAE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788359999549 +# MSLevel = MS2 +# NumPeaks = 185 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001001101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +32 0.50293 +33 0.28386 +42 0.12626 +43 0.11516 +44 7.36215 +45 1.53683 +58 0.97051 +59 0.20929 +75 0.24285 +91 0.78253 +92 0.11266 +93 0.17215 +95 0.15777 +103 0.12567 +105 0.31071 +107 0.12919 +108 0.13486 +119 1.04489 +120 0.17216 +121 0.89175 +122 0.44584 +123 0.50157 +130 0.10337 +131 0.68946 +132 0.39118 +133 0.2091 +135 2.9752 +136 1.35912 +137 0.31129 +138 1.43732 +139 0.13447 +143 0.18252 +146 0.42349 +147 0.25207 +148 0.64852 +149 7.91024 +150 1.93387 +151 8.17142 +153 5.45221 +154 0.2084 +159 1.81721 +160 0.90736 +161 1.81416 +162 0.82086 +163 2.74454 +164 0.46768 +165 13.10072 +166 7.5148 +167 0.10612 +173 0.66846 +174 0.56583 +175 1.14826 +176 2.26756 +177 2.66345 +178 2.42801 +179 2.30133 +180 0.13374 +181 15.8355 +182 0.12384 +185 0.13959 +186 0.15469 +187 1.42046 +188 100 +189 53.04946 +190 7.9824 +191 5.34006 +192 2.45803 +193 1.25112 +194 0.16515 +195 0.20605 +200 0.34903 +201 0.28513 +202 0.56341 +203 0.20888 +204 3.17336 +205 0.35929 +206 28.98753 +207 0.44224 +209 0.53021 +210 1.44664 +211 0.43398 +212 0.14049 +217 0.17108 +219 0.25604 +220 0.23546 +221 0.29646 +222 0.78661 +223 0.33976 +224 0.16729 +225 0.18828 +226 1.38929 +227 0.34087 +231 0.19247 +232 0.98667 +233 0.38659 +234 0.37941 +235 0.34594 +236 0.2342 +237 0.31277 +238 1.98236 +239 0.4936 +241 2.74629 +242 0.23751 +245 0.10983 +246 0.62583 +247 0.79362 +248 0.96602 +249 0.6126 +250 2.98666 +251 2.22347 +252 2.3823 +253 2.24071 +254 1.69048 +255 0.38357 +259 0.95772 +260 2.81455 +261 0.9979 +262 0.7123 +263 2.64923 +264 0.56137 +265 1.12847 +266 1.65097 +267 0.43352 +268 1.14006 +269 1.3486 +270 0.22772 +274 0.91767 +275 4.79075 +276 2.13557 +277 0.8051 +278 6.0421 +279 2.36967 +280 2.35766 +281 3.25232 +282 0.49241 +283 2.4411 +284 0.15683 +288 0.43306 +289 1.28153 +290 44.71926 +291 6.038 +292 3.19623 +293 1.0845 +294 4.05206 +295 0.58693 +296 0.76676 +297 0.41215 +299 0.2854 +303 0.13824 +304 0.73879 +305 0.73614 +306 10.267 +307 1.60568 +308 3.24139 +309 3.22321 +310 0.29131 +311 2.34659 +312 0.14709 +316 0.28404 +317 0.20683 +318 1.31957 +319 0.42145 +320 5.79627 +321 3.97644 +322 5.5214 +323 0.90074 +324 0.66885 +327 1.00821 +328 0.11385 +334 1.26907 +335 0.82113 +336 15.80366 +337 5.19861 +338 0.24481 +339 1.76655 +340 0.54175 +341 0.15645 +348 0.11174 +350 2.61493 +351 0.20481 +352 8.50662 +353 0.48512 +355 0.14004 +370 20.14298 +371 0.45424 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781560000408 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +117.033 0.7007 +134.032 0.1001 +135.044 9.20921 +136.046 0.4004 +145.028 12.11211 +146.031 1.001 +162.902 0.1001 +163.038 100 +163.247 0.1001 +163.376 0.1001 +164.041 8.20821 +165.042 0.1001 +181.047 0.5005 +337.089 0.5005 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2780759999773 +# MSLevel = MS2 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +44 0.16145 +165 0.14977 +179 4.36168 +180 0.18918 +191 0.16904 +193 0.13443 +205 0.468 +206 2.52327 +209 0.10267 +218 0.42843 +219 0.87007 +220 100 +221 0.55552 +236 0.11713 +248 1.26597 +249 0.12785 +280 0.13115 +292 0.16925 +295 0.33959 +304 0.1302 +305 0.1171 +306 0.2236 +307 0.53815 +308 0.33313 +309 0.21459 +310 0.16449 +312 0.22095 +320 0.18949 +321 0.19465 +322 0.53812 +323 1.86076 +324 2.13423 +325 0.70351 +326 0.10333 +327 0.28918 +334 1.22788 +335 0.74751 +336 0.11878 +337 0.4304 +338 0.62788 +339 0.19396 +341 0.13635 +349 0.12279 +350 3.09981 +351 0.27431 +352 1.69111 +353 24.29613 +354 0.44005 +355 0.51728 +363 0.14262 +365 6.24552 +366 0.87699 +367 0.19348 +368 0.24656 +371 0.23727 +378 0.59639 +381 1.39572 +383 0.62508 +396 1.49525 +397 0.12869 +399 0.14777 +414 24.1446 +415 0.59034 + +# SampleName = 4-methylumbelliferyl glucuronide +# InChI = InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +# InChIKey = ARQXEQLMMNGFDU-JHZZJYKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2780919999786 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000000000001000100000000000010000000011010001000000110000001001001100010000110110011110001010100101101111000000000000000000000000000 +177.053 100 +177.196 0.1001 +178.057 7.30731 +179.058 0.1001 +353.083 43.94395 +354.086 6.10611 +355.087 0.2002 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +115.052 0.6006 +117.068 0.2002 +119.047 0.9009 +121.027 1.001 +127.051 0.2002 +128.06 0.7007 +129.068 0.5005 +131.047 2.4024 +131.084 0.2002 +132.052 0.1001 +133.026 0.4004 +133.063 0.2002 +134.032 0.1001 +135.041 0.8008 +136.045 0.1001 +137.022 0.7007 +141.068 5.005 +142.072 0.4004 +144.055 0.6006 +145.028 5.2052 +146.031 0.2002 +147.042 1.6016 +147.078 0.7007 +148.081 0.1001 +149.021 10.01001 +150.028 1.4014 +151.049 0.2002 +152.061 0.6006 +153.016 35.03503 +154.019 2.1021 +155.046 0.7007 +157.064 0.7007 +159.042 5.005 +160.046 0.4004 +161.054 0.1001 +163.04 0.3003 +165.016 3.2032 +166.019 0.1001 +168.055 0.2002 +169.062 10.01001 +170.065 1.001 +171.034 0.2002 +173.056 1.9019 +174.065 0.1001 +175.073 1.2012 +176.075 0.1001 +177.015 0.1001 +177.056 0.1001 +178.021 0.3003 +179.042 0.2002 +181.061 0.8008 +183.036 1.9019 +184.046 0.5005 +185.055 1.2012 +186.062 0.2002 +187.07 4.3043 +188.041 0.1001 +188.076 0.4004 +191.033 0.6006 +196.05 0.1001 +197.057 12.31231 +198.06 2.2022 +199.069 0.3003 +200.044 3.003 +201.052 2.3023 +202.056 0.2002 +203.036 0.2002 +203.067 0.1001 +205.047 0.1001 +207.038 0.1001 +209.045 0.1001 +211.035 1.001 +213.051 3.5035 +214.058 0.7007 +215.067 55.15516 +216.07 6.90691 +217.063 0.4004 +219.064 0.5005 +224.041 0.2002 +225.052 6.70671 +226.058 2.4024 +227.066 1.8018 +228.039 1.6016 +229.046 1.9019 +230.049 0.1001 +235.034 0.4004 +241.045 0.7007 +242.054 3.003 +242.817 0.1001 +243.061 45.34535 +244.064 5.90591 +245.069 0.2002 +247.057 0.5005 +252.037 0.3003 +253.046 30.53053 +253.199 0.1001 +254.048 4.6046 +255.053 0.2002 +269.034 0.1001 +271.056 100 +271.349 0.1001 +271.427 0.1001 +272.059 15.11512 +273.062 0.9009 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +119.047 0.1001 +121.028 0.1001 +131.048 0.1001 +141.068 0.2002 +145.027 1.1011 +147.043 0.1001 +147.077 0.1001 +149.021 1.6016 +150.027 0.2002 +153.016 5.70571 +154.019 0.2002 +159.042 0.7007 +165.016 0.6006 +169.063 0.6006 +173.058 0.2002 +175.073 0.1001 +183.032 0.1001 +187.068 0.5005 +197.058 1.2012 +200.045 0.1001 +201.052 0.2002 +211.035 0.1001 +213.052 0.3003 +215.067 13.41341 +216.07 1.6016 +225.052 1.3013 +226.058 0.3003 +227.065 0.4004 +228.045 0.2002 +229.046 0.2002 +242.051 0.3003 +243.062 13.81381 +244.066 1.6016 +247.055 0.1001 +253.046 6.60661 +254.049 0.9009 +271.056 100 +271.352 0.1001 +272.06 13.21321 +273.062 0.8008 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +145.026 0.1002 +149.021 0.2004 +153.016 0.6012 +197.056 0.1002 +215.067 2.40481 +216.07 0.2004 +225.053 0.1002 +243.061 2.70541 +244.065 0.4008 +253.045 1.1022 +254.048 0.1002 +271.055 100 +271.331 0.1002 +272.059 13.22645 +273.06 0.8016 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +43.019 0.36726 +65.039 0.44097 +67.055 0.27622 +77.039 5.00879 +81.071 0.5742 +91.054 100 +92.057 1.46946 +93.07 1.38509 +94.063 0.54622 +95.05 44.51871 +96.054 0.53201 +103.056 3.60949 +105.046 0.37836 +107.05 5.20374 +108.081 0.7314 +109.066 3.4554 +117.058 0.27977 +118.067 4.18902 +119.052 69.40857 +120.053 1.1555 +121.066 1.39264 +123.045 63.45789 +124.048 0.9006 +136.076 54.49988 +137.073 1.46946 +147.045 5.94136 +165.055 0.78691 +166.988 0.64037 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279211999986 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +91.055 3.79651 +95.05 1.52512 +119.052 20.22695 +121.066 1.29015 +123.043 38.69339 +136.076 100 +137.076 2.12706 +147.045 20.5039 +165.057 35.66153 +182.082 2.2246 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736239999927 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +57.071 0.76827 +118.068 0.60239 +132.081 0.95535 +144.082 0.94911 +146.062 6.95809 +149.025 5.44338 +159.094 2.5898 +188.073 100 +189.077 1.70866 +205.1 10.50574 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2801159999756 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +120.018 0.2002 +135.042 100 +136.045 6.50651 +137.048 0.2002 +153.053 0.2002 + +# SampleName = 3,4,5-TRIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ +# InChIKey = YTFVRYKNXDADBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2795479999854 +# MSLevel = MS2 +# NumPeaks = 106 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100000000000111011010011010100101101111000000000000000000000000000 +102.044 0.1001 +107.047 0.3003 +115.052 0.5005 +116.059 0.1001 +117.032 0.4004 +117.07 0.1001 +118.04 1.9019 +119.048 3.9039 +120.053 0.9009 +121.063 4.4044 +122.069 0.9009 +123.043 1.1011 +124.051 0.4004 +125.058 0.3003 +129.033 0.7007 +130.04 8.40841 +131.047 8.30831 +132.055 7.60761 +133.03 6.80681 +133.06 6.80681 +134.036 0.7007 +134.068 2.1021 +135.042 21.82182 +136.048 2.8028 +137.058 2.002 +138.066 6.50651 +139.039 0.1001 +139.072 2.2022 +140.04 0.1001 +142.038 0.2002 +144.055 1.001 +145.027 2.8028 +146.035 3.9039 +147.042 50.65065 +148.049 15.21522 +149.058 18.11812 +150.065 8.30831 +151.073 2.3023 +152.048 0.9009 +153.054 0.4004 +154.061 5.80581 +155.063 0.3003 +157.026 0.1001 +158.035 1.6016 +159.042 2.9029 +160.05 12.61261 +161.057 16.21622 +162.066 47.74775 +162.27 0.1001 +162.944 0.1001 +163.038 100 +163.186 0.1001 +163.351 0.1001 +163.467 0.1001 +164.043 9.30931 +164.08 0.2002 +165.054 5.90591 +166.058 0.7007 +167.068 5.3053 +168.073 0.6006 +169.084 8.50851 +170.035 0.2002 +170.086 0.7007 +172.049 0.4004 +173.021 1.3013 +174.03 4.9049 +175.037 38.73874 +176.044 18.41842 +177.053 29.02903 +177.143 0.1001 +178.06 60.76076 +178.199 0.1001 +179.066 11.71171 +180.075 2.6026 +181.05 1.001 +182.056 0.8008 +187.038 0.9009 +188.045 4.4044 +189.053 5.4054 +190.061 89.58959 +190.382 0.1001 +190.454 0.1001 +190.898 0.1001 +191.033 86.18618 +191.268 0.1001 +192.037 10.31031 +193.083 49.24925 +194.087 6.00601 +195.068 0.1001 +195.094 0.5005 +196.066 0.1001 +197.079 1.5015 +198.079 0.1001 +205.047 8.30831 +206.055 60.06006 +207.06 7.90791 +208.071 23.52352 +208.261 0.1001 +209.065 3.003 +210.067 0.2002 +221.078 36.23624 +222.082 4.3043 +223.069 0.3003 +224.066 2.6026 +225.068 0.3003 +239.09 0.8008 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2791479999808 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +118.07 2.07017 +119.052 2.03252 +146.06 100 +147.062 2.99258 +192.074 0.42955 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2780759999773 +# MSLevel = MS2 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +121.064 0.3003 +148.067 0.1001 +149.059 0.3003 +161.056 0.1001 +162.086 0.1001 +163.042 0.1001 +164.045 0.1001 +165.053 0.6006 +174.048 0.1001 +175.063 0.2002 +176.055 0.1001 +177.055 0.3003 +178.069 0.1001 +179.068 3.4034 +180.071 0.3003 +188.052 0.2002 +189.056 0.4004 +190.077 0.2002 +191.064 0.7007 +192.069 0.1001 +193.048 0.8008 +194.059 0.1001 +202.072 0.1001 +203.057 0.5005 +204.063 1.7017 +205.071 16.51652 +206.078 10.61061 +207.08 1.2012 +208.086 0.1001 +209.074 0.2002 +216.06 0.1001 +217.058 0.3003 +218.077 2.8028 +219.085 3.1031 +219.921 0.1001 +220.094 100 +221.097 11.11111 +222.083 0.4004 +223.072 0.4004 +224.078 0.4004 +225.085 0.1001 +231.076 0.2002 +232.058 0.1001 +233.058 0.5005 +234.064 1.001 +235.072 1.2012 +236.077 0.7007 +237.064 0.7007 +238.077 0.3003 +239.072 0.1001 +239.096 0.3003 +240.074 0.1001 +241.083 0.1001 +245.055 0.2002 +246.064 0.7007 +247.071 0.9009 +248.084 1.8018 +249.071 1.3013 +250.063 0.8008 +251.068 1.4014 +252.074 1.7017 +253.081 0.7007 +254.091 0.4004 +255.077 0.1001 +258.062 0.1001 +259.069 0.1001 +260.061 0.2002 +261.055 0.7007 +262.059 2.1021 +263.066 3.6036 +264.074 3.2032 +265.07 2.3023 +266.086 1.001 +267.092 1.8018 +268.086 0.3003 +269.108 0.5005 +270.092 0.1001 +273.053 0.1001 +274.059 1.3013 +275.065 1.7017 +276.074 1.8018 +277.076 2.7027 +278.068 1.001 +279.065 2.8028 +280.069 9.60961 +281.076 3.4034 +282.083 1.2012 +283.078 0.3003 +285.1 0.2002 +287.067 0.1001 +288.072 0.2002 +289.051 0.6006 +290.055 1.4014 +291.062 3.1031 +292.07 4.3043 +293.073 4.004 +294.083 2.1021 +295.09 12.61261 +296.095 2.9029 +297.094 1.1011 +298.08 0.3003 +299.083 0.1001 +302.053 1.3013 +303.06 1.2012 +304.069 1.8018 +305.075 4.1041 +306.054 4.3043 +307.061 8.10811 +308.066 5.005 +309.072 4.2042 +310.079 6.30631 +311.082 1.3013 +312.093 1.8018 +313.099 0.9009 +314.092 0.1001 +316.076 0.1001 +317.048 0.3003 +318.06 0.2002 +319.056 2.8028 +320.066 2.4024 +321.072 3.5035 +322.08 9.60961 +323.086 25.32532 +324.092 7.10711 +325.102 9.80981 +326.105 1.8018 +327.111 0.7007 +328.11 0.2002 +332.064 1.7017 +333.071 0.8008 +334.079 5.60561 +335.07 3.1031 +336.079 1.1011 +337.072 3.1031 +338.077 7.30731 +339.083 1.3013 +340.092 0.5005 +341.095 0.4004 +343.111 0.1001 +347.096 0.1001 +348.083 0.4004 +349.084 0.7007 +350.075 9.00901 +351.078 2.3023 +352.097 3.2032 +353.097 26.82683 +354.101 4.9049 +355.111 0.9009 +356.105 0.2002 +362.096 0.3003 +363.105 0.6006 +364.108 0.4004 +365.097 3.7037 +366.094 4.7047 +367.099 1.001 +368.09 0.3003 +371.108 0.1001 +378.13 0.2002 +380.107 0.3003 +381.116 2.1021 +382.121 0.4004 +383.11 0.4004 +384.106 0.1001 +396.137 0.3003 +399.129 0.1001 +414.149 0.4004 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +136.06 6.90691 +137.06 0.2002 +219.087 0.1001 +232.08 24.02402 +233.083 2.9029 +234.075 0.1001 +250.09 2.4024 +328.099 0.1001 +330.055 0.5005 +335.063 0.6006 +348.066 2.7027 +349.067 0.1001 +370.989 1.001 +371.993 0.1001 +388.998 0.1001 +410.022 0.7007 +415.033 0.1001 +427.587 0.1001 +428.032 66.96697 +428.203 0.1001 +428.364 0.1001 +428.462 0.1001 +429.034 7.20721 +429.166 0.1001 +430.038 1.2012 +431.034 0.1001 +444.088 2.9029 +445.09 0.5005 +511.045 0.2002 +523.668 0.1001 +524.052 100 +524.513 0.2002 +524.653 0.1001 +524.775 0.1001 +524.89 0.1001 +525.056 16.71672 +525.205 0.3003 +526.054 2.8028 +527.051 0.1001 +529.054 1.001 +530.06 0.2002 +541.869 0.1001 +542.063 94.6947 +542.302 0.2002 +542.419 0.1001 +542.597 0.1001 +542.744 0.1001 +543.067 16.21622 +544.067 2.6026 +545.065 0.2002 +664.11 43.54355 +664.253 0.6006 +664.46 0.1001 +665.112 10.71071 +665.308 0.2002 +665.425 0.1001 +666.114 2.2022 +667.117 0.1001 + +# SampleName = Choline +# InChI = InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 +# InChIKey = OEYIOHPDSNJKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000100110000001010000100010000101100110100010001000001000001101000001110001011110110010000000000000000000000000000 +58 5.24485 +59 4.11049 +60 56.78148 +86 0.17532 +88 0.11006 +103 0.30954 +104 100 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +30 0.12414 +43 0.17659 +44 0.1828 +57 0.13524 +58 55.34014 +59 100 +74 0.36123 +102 0.24391 +103 0.10275 +117 0.25534 +118 35.05883 + +# SampleName = Vitexin-2''-O-rhamnoside +# InChI = InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +# InChIKey = LYGPBZVKGHHTIE-HUBYJIGHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2716400001127 +# MSLevel = MS2 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.057 2.7027 +272.06 0.3003 +283.057 1.5015 +284.063 0.2002 +295.057 1.7017 +296.062 0.1001 +311.05 0.1001 +313.068 12.81281 +314.071 1.6016 +323.083 0.1001 +337.067 2.1021 +338.072 0.2002 +343.077 0.7007 +349.068 0.1001 +351.083 0.2002 +355.077 0.2002 +367.078 2.002 +368.082 0.3003 +379.078 1.001 +380.08 0.1001 +397.088 5.3053 +398.091 0.8008 +415.099 15.51552 +416.101 2.3023 +417.108 0.2002 +432.755 0.1001 +432.855 0.1001 +433.109 100 +433.718 0.1001 +434.112 16.01602 +435.114 0.8008 +459.124 0.8008 +460.127 0.1001 +561.155 0.1001 +579.165 14.61461 +580.169 3.2032 +581.169 0.1001 + +# SampleName = 4-methylumbelliferyl glucuronide +# InChI = InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +# InChIKey = ARQXEQLMMNGFDU-JHZZJYKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2780919999786 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000000000001000100000000000010000000011010001000000110000001001001100010000110110011110001010100101101111000000000000000000000000000 +121.065 0.1001 +133.064 0.1001 +149.06 0.1001 +176.949 0.1001 +177.054 100 +178.057 7.90791 +179.058 0.1001 +353.085 1.6016 +354.087 0.2002 + +# SampleName = Hesperidin methyl chalcone +# InChI = InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 +# InChIKey = FDHNLHLOJLLXDH-YQKWYTHGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2764520000419 +# MSLevel = MS2 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011000000000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +129.054 0.5005 +147.067 0.1001 +153.018 0.3003 +179.033 0.2002 +191.069 0.2002 +195.027 0.5005 +219.027 0.2002 +245.04 0.2002 +255.086 0.1001 +263.053 1.9019 +264.055 0.1001 +281.063 3.8038 +282.068 0.3003 +297.059 0.1001 +299.076 0.5005 +301.105 0.7007 +302.108 0.3003 +309.116 0.1001 +315.084 0.5005 +315.118 0.1001 +316.088 0.2002 +316.878 0.1001 +317.1 100 +317.513 0.1001 +317.772 0.1001 +318.103 13.51351 +319.105 0.5005 +329.099 0.4004 +341.099 0.6006 +359.109 6.00601 +360.113 1.001 +383.109 2.002 +384.112 0.4004 +409.124 0.5005 +410.132 0.1001 +425.111 0.2002 +427.136 5.3053 +428.14 0.9009 +443.132 0.2002 +445.145 5.50551 +446.149 0.9009 +461.139 0.9009 +462.148 0.1001 +463.156 5.90591 +464.159 1.2012 +477.133 0.3003 +478.14 0.4004 +479.15 5.90591 +480.154 1.001 + +# SampleName = 4-methylumbelliferyl glucuronide +# InChI = InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +# InChIKey = ARQXEQLMMNGFDU-JHZZJYKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2780919999786 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000000000001000100000000000010000000011010001000000110000001001001100010000110110011110001010100101101111000000000000000000000000000 +121.065 0.4004 +131.048 0.1001 +133.064 0.3003 +149.06 0.3003 +176.94 0.1001 +177.053 100 +177.263 0.1001 +178.057 8.60861 +179.057 0.1001 + +# SampleName = Amentoflavone +# InChI = InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +# InChIKey = YUSWMAULDXZHPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2727760000362 +# MSLevel = MS2 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000001000011100010000110110011110001010100101001111000000000000000000000000000 +121.026 0.1002 +153.017 0.7014 +242.057 0.1002 +251.029 0.1002 +269.039 0.3006 +270.049 1.80361 +271.056 0.4008 +283.056 1.80361 +284.063 0.2004 +307.054 1.1022 +308.057 0.2004 +311.051 1.60321 +312.052 0.1002 +319.056 0.3006 +321.072 0.1002 +333.068 0.2004 +335.05 4.20842 +336.053 0.501 +337.036 0.2004 +343.084 0.1002 +345.071 0.6012 +347.05 1.2024 +349.063 0.1002 +353.069 0.2004 +355.04 0.1002 +359.051 0.8016 +361.029 0.3006 +375.044 0.501 +376.052 0.501 +377.059 14.12826 +378.063 2.50501 +379.044 0.6012 +387.08 6.41283 +388.087 1.2024 +389.062 0.1002 +390.067 0.1002 +401.057 0.501 +403.039 23.54709 +404.043 5.01002 +404.156 0.1002 +405.049 0.2004 +413.063 0.3006 +418.066 0.501 +419.071 1.002 +421.049 7.21443 +422.051 1.50301 +423.055 0.1002 +431.066 0.3006 +445.054 0.2004 +453.098 0.2004 +469.087 0.1002 +471.102 0.1002 +495.103 0.6012 +496.091 0.2004 +497.079 4.80962 +498.082 1.2024 +511.095 0.2004 +521.076 0.4008 +539.09 100 +539.221 0.1002 +539.32 0.1002 +539.42 0.2004 +539.495 0.1002 +539.603 0.1002 +539.715 0.1002 +539.796 0.1002 +540.093 29.45892 +540.274 0.2004 +540.35 0.1002 +541.096 3.00601 + +# SampleName = (+/-) Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +# InChIKey = IBRKLUSXDYATLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +102.042 0.1001 +113.038 0.1001 +114.045 0.2002 +115.052 100 +116.058 13.51351 +117.068 15.81582 +118.069 1.8018 +119.053 0.3003 +119.071 0.1001 +120.054 0.4004 +122.059 0.3003 +123.042 6.10611 +124.047 0.8008 +125.038 0.1001 +126.045 3.1031 +127.053 9.80981 +128.058 1.4014 +130.04 2.6026 +131.049 0.7007 +132.043 1.1011 +133.06 2.7027 +134.04 3.4034 +135.043 0.4004 +135.077 1.1011 +136.047 1.5015 +137.056 0.6006 +143.059 0.2002 +144.056 1.2012 +145.063 16.51652 +145.14 0.1001 +146.065 1.9019 +147.044 0.4004 +148.05 1.6016 +150.054 1.4014 +151.064 3.6036 +152.074 0.3003 +161.057 0.1001 +163.075 0.7007 + +# SampleName = (+/-) Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +# InChIKey = IBRKLUSXDYATLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +115.053 2.90581 +116.057 0.3006 +117.069 3.20641 +118.071 0.3006 +123.042 0.1002 +127.053 0.4008 +133.061 0.2004 +134.093 0.1002 +135.044 0.501 +135.078 0.501 +137.058 5.71142 +138.062 0.4008 +145.063 39.77956 +146.067 3.40681 +147.069 0.1002 +148.051 0.1002 +151.073 3.30661 +152.077 0.2004 +161.057 0.1002 +163.074 86.67335 +164.077 7.01403 +165.078 0.2004 +179.97 0.1002 +180.1 100 +180.444 0.1002 +181.103 8.31663 +182.106 0.2004 + +# SampleName = Oxycodone +# InChI = InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +# InChIKey = BRUQQQPBMZOVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741519999795 +# MSLevel = MS2 +# NumPeaks = 191 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110011101011010110011001001110110101110001111001000011110011111111011111111111111000000000000000000000000000 +28 0.26023 +29 0.33079 +31 0.12645 +32 0.20383 +41 0.34419 +42 3.24666 +43 4.40744 +44 7.32154 +45 1.94299 +46 0.2405 +55 1.78999 +56 1.02473 +57 0.49997 +58 9.10749 +59 4.52175 +67 0.15907 +68 0.23544 +69 0.57407 +70 14.89245 +71 3.87257 +72 0.74225 +80 0.74326 +81 0.26377 +82 1.07379 +83 0.61504 +84 0.98502 +91 2.54639 +92 0.29791 +93 0.41677 +94 7.32205 +95 0.47974 +96 0.74098 +97 0.35203 +103 0.76374 +105 0.35683 +106 0.4198 +107 0.16742 +108 2.66247 +109 1.03333 +110 0.98098 +115 1.68959 +116 0.62288 +117 0.13909 +118 0.55257 +119 0.58722 +120 0.67776 +121 0.23899 +122 1.05482 +123 0.18436 +124 0.38895 +128 1.57224 +129 1.43088 +130 1.3717 +131 4.93119 +132 4.08627 +133 2.71356 +134 0.24227 +135 0.44332 +136 0.34495 +137 1.23463 +140 0.10141 +141 1.82362 +142 1.24576 +143 1.13044 +144 2.19057 +145 0.98275 +146 0.6555 +147 0.38313 +148 1.17267 +149 0.69495 +151 0.24 +152 0.67548 +153 5.81859 +154 1.64053 +155 1.86763 +156 0.96707 +157 2.81851 +158 1.62662 +159 7.36024 +160 3.62701 +161 3.98865 +162 2.3939 +163 0.66031 +164 0.47089 +165 2.15845 +166 0.22356 +167 4.95926 +168 1.49992 +169 3.72033 +170 1.39244 +171 1.56238 +172 3.16725 +173 2.14758 +174 5.57607 +175 20.33397 +176 3.09568 +177 0.35734 +178 0.60897 +179 1.44782 +180 0.2706 +181 16.40197 +182 2.9839 +183 3.47629 +184 4.73696 +185 2.33396 +186 1.69035 +187 23.7531 +188 4.33461 +189 2.57775 +190 1.17798 +191 0.48151 +192 0.27414 +193 1.47286 +194 2.33042 +195 8.1915 +196 6.24422 +197 8.04862 +198 5.76144 +199 13.02431 +200 4.31185 +201 2.50113 +202 6.79249 +203 3.90671 +204 0.2792 +205 0.20661 +206 0.48278 +207 1.47488 +208 0.96606 +209 3.83767 +210 5.10417 +211 5.92784 +212 32.13503 +213 26.15889 +214 3.29445 +215 2.3456 +216 1.49916 +218 0.30878 +219 0.47114 +220 3.5165 +221 5.05409 +222 2.95634 +223 3.75093 +224 13.59611 +225 12.03069 +226 26.14448 +227 12.71047 +228 9.06753 +229 3.82832 +230 1.53305 +231 0.34545 +233 0.46735 +234 1.32517 +235 0.89221 +236 1.79858 +237 4.52276 +238 4.5172 +239 3.34301 +240 19.11527 +241 100 +242 10.80264 +243 1.85296 +247 0.38592 +248 3.87055 +249 1.24095 +250 2.79878 +251 0.35456 +252 5.78951 +253 0.77335 +254 6.94144 +255 7.11291 +256 46.76093 +257 6.39696 +264 2.65817 +265 4.019 +266 6.87822 +267 4.35585 +268 4.42818 +269 2.25127 +270 6.15646 +271 2.36102 +280 3.74865 +282 4.4914 +283 2.94369 +284 1.2192 +296 0.11406 +297 0.47443 +298 49.09995 +299 4.36015 +300 0.24379 +315 0.57685 +316 3.07747 + +# SampleName = Hesperidin methyl chalcone +# InChI = InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 +# InChIKey = FDHNLHLOJLLXDH-YQKWYTHGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2764520000419 +# MSLevel = MS2 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011000000000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +129.054 0.3006 +147.064 0.2004 +153.02 0.1002 +195.026 0.1002 +245.041 0.1002 +255.084 0.2004 +263.053 0.4008 +273.093 0.2004 +281.062 3.30661 +282.065 0.3006 +297.059 0.1002 +299.072 0.3006 +301.103 0.4008 +302.107 0.1002 +309.114 0.7014 +315.077 0.2004 +316.747 0.1002 +316.881 0.1002 +317.097 100 +317.705 0.1002 +318.101 13.52705 +319.103 0.6012 +329.098 0.2004 +341.096 0.4008 +359.108 7.11423 +360.111 1.1022 +383.106 1.40281 +384.112 0.1002 +409.122 0.1002 +425.11 0.2004 +427.132 4.30862 +428.135 0.7014 +443.128 0.2004 +445.143 10.12024 +446.146 1.70341 +447.148 0.1002 +461.137 2.10421 +462.139 0.3006 +463.153 28.25651 +463.406 0.1002 +464.157 5.11022 +465.164 0.3006 +477.133 0.3006 +478.136 0.2004 +479.148 15.43086 +480.151 2.90581 +481.152 0.1002 +503.151 0.3006 +505.161 0.2004 +521.155 0.1002 +571.17 0.2004 +589.181 0.2004 +607.19 0.2004 +623.194 0.2004 +624.2 0.3006 +625.203 2.90581 +626.208 0.7014 + +# SampleName = Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 +# InChIKey = IBRKLUSXDYATLG-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +29 0.14603 +30 0.20216 +31 0.13266 +43 0.12786 +44 1.14771 +45 0.36849 +57 1.52451 +58 0.35207 +69 0.65307 +70 0.13214 +78 0.1055 +79 0.18357 +91 0.67677 +92 0.15915 +93 0.10312 +98 0.17232 +105 0.34902 +107 0.1577 +115 1.5383 +116 0.32398 +117 18.33774 +118 0.15378 +119 0.35687 +123 0.13183 +127 1.46756 +128 0.11644 +133 0.13849 +134 0.23888 +135 1.69698 +136 0.25979 +137 10.25224 +138 0.46918 +139 3.0324 +140 1.02269 +145 66.95835 +148 0.13565 +151 3.59283 +152 0.31933 +162 0.36322 +163 100 +164 1.04195 +180 91.19292 +181 0.59885 + +# SampleName = (+/-) Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +# InChIKey = IBRKLUSXDYATLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +115.053 57.75776 +116.057 6.40641 +117.069 33.33333 +118.071 3.3033 +119.047 0.8008 +120.057 0.1001 +123.043 2.3023 +124.049 0.2002 +126.045 0.5005 +127.053 7.50751 +128.057 0.7007 +130.04 1.1011 +131.047 0.2002 +133.062 4.1041 +134.039 1.001 +134.058 0.1001 +134.09 0.5005 +135.046 1.3013 +135.077 4.8048 +136.047 0.3003 +136.081 0.4004 +137.058 6.00601 +138.061 0.3003 +143.048 0.2002 +144.056 0.4004 +144.954 0.1001 +145.064 100 +146.067 9.50951 +147.066 0.2002 +148.051 3.1031 +149.055 0.3003 +150.054 0.3003 +151.071 10.11011 +152.075 1.001 +161.058 0.7007 +162.084 0.1001 +163.074 29.42943 +164.078 3.1031 +165.078 0.1001 +180.1 3.2032 +181.103 0.2002 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2736239999927 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +115.052 0.1001 +117.058 0.3003 +118.064 2.2022 +119.067 0.1001 +130.063 0.6006 +132.079 2.3023 +133.082 0.2002 +142.063 0.6006 +143.071 0.6006 +144.079 7.30731 +145.082 0.6006 +146.058 40.34034 +147.062 3.1031 +159.09 6.40641 +160.083 0.8008 +170.058 3.003 +171.061 0.3003 +188.069 100 +189.072 9.90991 +190.075 0.3003 +205.095 0.9009 +206.097 0.1001 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2787080000012 +# MSLevel = MS2 +# NumPeaks = 141 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +32 0.295 +33 0.12737 +42 0.15044 +44 5.97765 +45 1.40317 +55 0.13328 +58 0.90627 +59 0.22112 +77 0.13064 +79 0.27133 +91 2.69409 +92 0.12873 +93 0.12235 +103 0.12334 +107 3.45593 +108 0.11658 +109 0.48251 +118 0.18725 +119 5.01459 +120 0.24026 +121 0.15244 +130 0.13183 +131 0.83465 +132 0.58192 +133 0.12726 +135 5.82822 +136 0.12815 +137 0.11989 +143 0.1772 +144 0.11478 +146 0.42042 +147 2.09691 +148 0.34956 +149 33.01119 +159 3.05012 +160 1.12182 +161 0.91691 +162 0.11894 +163 2.44516 +164 0.17687 +165 12.22576 +166 0.11173 +167 0.62047 +173 0.88881 +174 0.48686 +175 4.76687 +176 2.05917 +177 4.68253 +178 2.79535 +179 0.83469 +181 0.19312 +186 0.10092 +187 1.24071 +188 86.17974 +189 100 +190 3.51193 +191 0.24275 +192 0.64833 +193 0.26728 +195 4.50302 +200 0.17822 +201 0.44251 +202 0.21515 +204 1.15169 +205 0.69726 +206 15.64896 +207 3.62318 +209 1.43838 +210 0.12136 +211 0.1603 +217 2.95555 +218 0.18755 +219 0.88853 +220 0.15857 +221 0.10828 +222 0.1191 +223 2.84826 +224 0.22525 +225 1.77888 +231 0.12469 +233 0.56785 +235 7.94878 +236 0.16581 +237 5.25526 +238 0.30253 +239 0.38748 +245 1.18352 +246 0.1 +247 16.85104 +248 0.26406 +249 1.12708 +250 0.14909 +251 0.52511 +253 1.38021 +259 0.13324 +261 0.43344 +262 0.13442 +263 3.88475 +264 0.24926 +265 6.67092 +266 0.60603 +267 3.88247 +268 0.25746 +269 0.12255 +274 0.12006 +275 22.70732 +276 0.5565 +277 1.15625 +278 3.39772 +279 0.58848 +280 0.45521 +281 0.44453 +283 0.60022 +289 0.36868 +290 0.18146 +291 0.66713 +292 0.90118 +293 4.69517 +294 0.22326 +295 2.58858 +296 0.15998 +304 0.42997 +305 2.58645 +306 2.89723 +307 0.59528 +308 0.24477 +311 0.88838 +320 5.57653 +321 3.57434 +322 0.14413 +323 2.18666 +324 0.37045 +325 0.14394 +332 0.45203 +334 3.77039 +335 0.18486 +336 4.76715 +337 0.17703 +353 0.10173 +354 24.15391 +355 0.45779 + +# SampleName = Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 +# InChIKey = IBRKLUSXDYATLG-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2746559999928 +# MSLevel = MS2 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +30 1.56725 +31 0.47883 +42 0.13579 +43 0.50731 +44 1.17897 +45 0.43621 +55 0.40825 +56 0.14933 +57 1.79948 +58 0.31431 +59 0.1334 +67 0.11267 +69 2.10982 +70 0.42663 +71 0.14309 +78 0.13812 +79 0.69407 +80 0.29271 +81 0.11746 +83 0.38408 +87 0.16632 +91 4.87104 +92 0.49745 +93 0.29406 +95 0.16977 +97 0.23749 +98 0.13561 +102 0.14379 +105 1.70058 +106 0.13054 +107 1.88454 +108 0.17058 +109 0.29265 +115 9.61446 +116 0.75928 +117 72.99007 +119 1.47676 +120 0.3128 +121 0.26866 +123 0.98953 +127 5.80703 +128 0.47672 +130 0.10018 +133 1.08177 +134 0.53977 +135 4.3235 +136 0.32599 +137 8.832 +138 0.61228 +139 2.12628 +140 0.53283 +144 0.10152 +145 100 +146 1.4537 +148 0.62979 +149 0.16545 +151 5.89367 +152 0.10105 +161 0.15552 +162 0.23381 +163 48.83256 +164 2.32495 +180 14.98166 +181 0.98988 + +# SampleName = Scopoletin +# InChI = InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +# InChIKey = RODXRVNMMDRFIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747359999994 +# MSLevel = MS2 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000000001001100000000010110011110001010100101101111000000000000000000000000000 +26 0.19917 +28 0.29003 +29 0.81025 +34 0.50388 +35 0.14183 +36 0.45679 +37 0.44377 +38 0.1108 +41 0.20609 +42 0.78504 +46 0.29945 +50 0.43019 +51 0.29584 +52 0.19335 +53 0.17258 +56 0.23241 +57 0.39141 +59 0.6457 +61 0.34127 +62 0.12687 +64 0.25734 +65 0.37645 +66 0.32631 +67 0.47618 +68 0.12798 +69 0.27202 +70 0.64737 +71 0.11053 +73 0.28975 +76 0.23878 +77 1.61606 +78 0.98365 +79 0.44321 +80 0.34404 +81 0.79363 +82 0.2626 +83 0.13573 +84 0.14654 +87 0.12244 +89 2.65401 +90 0.22632 +91 1.23435 +92 0.16537 +93 0.41884 +94 5.88447 +96 0.24349 +100 0.29751 +101 0.85512 +104 0.1831 +105 4.36176 +106 0.95374 +107 0.89861 +109 0.9867 +110 0.78615 +111 0.10083 +112 0.46426 +113 0.70166 +114 0.43269 +115 0.618 +116 0.1903 +117 2.80387 +119 0.16648 +121 0.36343 +122 18.35202 +123 0.73656 +124 0.12244 +128 0.13684 +129 0.13795 +130 0.22659 +132 0.18892 +133 100 +134 3.52215 +135 0.11939 +137 39.72953 +138 0.86703 +139 0.21108 +141 0.34238 +143 0.22216 +144 0.51052 +147 0.10305 +148 0.39335 +149 2.35235 +150 14.28971 +151 0.28643 +152 0.17008 +153 0.1867 +154 0.20166 +156 0.18338 +160 0.10028 +161 1.82548 +162 0.13546 +164 0.36371 +165 2.59057 +167 0.35235 +168 0.19197 +169 0.88421 +170 0.15291 +171 0.13601 +172 0.18338 +173 0.13989 +174 0.52327 +175 0.12632 +178 78.44297 +179 1.98227 +181 0.18975 +182 0.13241 +183 0.62465 +184 0.19972 +185 0.30055 +191 0.13629 +192 0.11385 +193 43.13837 +194 0.95595 +196 0.24044 +197 0.63435 +199 0.1072 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +119.052 1.25701 +151.004 10.6334 +177.018 2.67259 +271.055 100 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +83.014 1.54703 +93.035 8.74536 +107.017 17.10006 +119.05 49.37088 +125.024 1.68844 +145.031 1.47394 +151.003 100 +165.021 5.27501 +169.012 2.37268 +177.017 15.21869 +185.058 1.03475 +227.071 3.29658 +271.061 42.64829 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +63.025 15.16982 +65.004 18.68391 +83.013 9.99035 +93.034 7.37553 +107.016 31.64801 +108.024 1.29101 +117.036 2.30027 +119.05 100 +121.029 1.40544 +143.052 2.83288 +145.031 2.75762 +151.004 21.11154 +161.062 3.17445 +165.02 2.01081 +177.017 3.13971 +185.058 1.82999 +187.037 6.13277 + +# SampleName = Scopoletin +# InChI = InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +# InChIKey = RODXRVNMMDRFIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747359999994 +# MSLevel = MS2 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000000001001100000000010110011110001010100101101111000000000000000000000000000 +26 0.11407 +27 0.12116 +28 0.76955 +29 0.12001 +30 0.19601 +31 0.16141 +32 0.16213 +35 0.12797 +37 0.16951 +40 0.23813 +41 0.2846 +42 0.26998 +46 0.50493 +49 0.13347 +51 0.18081 +52 0.467 +53 0.12015 +55 0.18095 +56 0.11262 +57 0.50739 +63 0.1064 +64 0.31124 +66 0.36639 +69 0.12449 +76 0.21207 +77 0.6287 +78 0.261 +79 0.23017 +81 0.45846 +82 0.17965 +83 0.21656 +85 0.3703 +88 0.16894 +89 0.30993 +90 0.86002 +91 0.26983 +94 0.44022 +95 0.14201 +96 0.19774 +100 0.21236 +101 0.11364 +104 0.23886 +105 0.78866 +106 0.14997 +107 0.31457 +108 0.16488 +109 0.31051 +110 0.20831 +114 0.10017 +115 0.11827 +116 0.11132 +117 1.72121 +118 0.11856 +120 0.31442 +121 0.32383 +122 2.00262 +124 0.21656 +126 0.38709 +130 0.14244 +131 0.13072 +133 48.7149 +134 0.78431 +135 0.37146 +137 12.35388 +138 0.58339 +141 0.1271 +144 0.11914 +146 0.152 +147 0.16778 +148 0.10886 +149 4.72166 +150 2.54649 +155 0.13188 +156 0.11407 +161 1.25985 +162 0.17255 +163 0.16228 +165 5.22268 +166 0.13376 +167 0.12623 +168 0.14606 +170 0.18761 +172 0.32658 +175 0.33729 +176 0.4408 +178 30.47591 +179 1.98757 +180 0.14216 +181 0.12232 +182 0.21975 +183 0.18877 +184 0.10365 +187 0.1617 +189 0.33367 +191 0.1588 +192 0.26578 +193 100 +194 1.47352 +196 0.17704 +197 0.15214 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2791479999808 +# MSLevel = MS2 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +39.027 0.67202 +41.037 1.81104 +43.054 0.44219 +51.024 2.33811 +52.022 0.53056 +53.011 0.50926 +55.021 0.93643 +56.068 0.27003 +59.049 0.2547 +63.027 1.3891 +65.038 70.24101 +66.038 1.7789 +67.044 0.57981 +70.968 0.59343 +72.927 0.89277 +75.022 7.87985 +77.038 10.5868 +78.044 5.39294 +79.042 1.21516 +89.039 5.52567 +90.045 6.5351 +91.056 100 +92.057 3.62906 +92.081 0.65176 +93.05 0.71638 +95.056 2.00349 +96.054 1.09151 +101.043 3.71289 +102.046 3.02235 +103.047 0.69787 +104.054 4.88998 +105.049 2.94062 +106.042 0.87321 +116.05 5.50821 +117.059 40.8313 +118.066 19.01502 +119.026 0.47363 +119.052 7.44324 +120.049 1.29445 +128.052 6.52812 +129.049 2.85086 +130.042 1.11806 +133.056 1.16416 +144.054 0.58226 +145.052 1.01886 +146.06 18.14181 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2725160000005 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +63.025 29.82475 +65.004 45.91658 +68.999 1.92674 +83.012 9.32001 +93.035 10.02804 +107.016 7.5184 +108.024 1.33544 +115.057 1.0715 +117.035 9.68805 +119.05 100 +143.053 2.49106 +145.031 2.48966 +187.037 1.21381 + +# SampleName = Choline +# InChI = InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 +# InChIKey = OEYIOHPDSNJKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000100110000001010000100010000101100110100010001000001000001101000001110001011110110010000000000000000000000000000 +58 25.33905 +59 13.27343 +60 100 +71 0.19211 +86 0.25154 +88 0.35276 +103 0.36133 +104 34.26866 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +58 13.8513 +59 51.91575 +103 0.13444 +117 0.21624 +118 100 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2787080000012 +# MSLevel = MS2 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +32 0.25789 +44 3.15593 +45 0.62039 +58 0.61631 +59 0.1378 +91 0.81785 +107 0.91732 +108 0.11667 +109 0.12864 +119 1.94568 +120 0.1348 +131 0.24766 +132 0.23457 +135 2.89837 +146 0.13053 +147 0.65754 +148 0.16622 +149 28.96695 +159 0.7236 +160 0.33593 +161 0.6205 +163 1.00741 +165 10.72878 +167 0.12469 +173 0.40366 +174 0.16032 +175 3.25415 +176 1.2747 +177 3.86428 +178 2.46711 +179 0.29336 +187 0.80439 +188 57.90554 +189 68.00087 +190 3.13075 +192 1.01588 +193 0.10145 +195 1.70076 +200 0.10669 +201 0.26321 +202 0.21109 +204 1.26073 +205 0.21726 +206 13.04396 +207 0.91715 +209 0.2964 +217 0.70982 +218 0.22246 +219 0.22251 +223 1.82432 +225 1.27436 +226 0.11019 +233 0.20812 +235 3.36217 +237 1.8798 +238 0.10476 +239 0.29072 +245 0.64354 +247 8.20003 +248 0.24202 +249 0.56341 +251 0.26429 +253 1.76706 +261 0.24446 +263 1.8647 +265 4.91819 +266 0.26257 +267 3.00579 +268 0.1417 +269 0.19715 +275 17.25646 +276 0.18199 +277 0.58859 +278 2.26076 +279 0.41062 +280 0.23764 +281 0.42226 +283 1.15986 +289 0.25337 +291 0.51966 +292 0.49565 +293 4.35785 +294 0.25845 +295 3.20867 +296 0.20239 +304 0.11186 +305 3.62949 +306 2.42308 +307 0.73036 +308 0.13765 +311 1.03964 +320 2.0818 +321 2.84104 +322 0.10858 +323 3.83278 +324 0.47006 +325 0.20635 +326 0.13226 +332 0.12831 +334 2.60628 +335 0.17312 +336 9.59545 +337 0.15149 +353 0.32301 +354 100 + +# SampleName = Oxycodone +# InChI = InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +# InChIKey = BRUQQQPBMZOVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2741519999795 +# MSLevel = MS2 +# NumPeaks = 121 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110011101011010110011001001110110101110001111001000011110011111111011111111111111000000000000000000000000000 +32 0.13464 +42 0.15041 +43 0.10964 +44 0.4664 +45 0.36498 +55 0.14212 +58 1.74855 +59 0.69613 +70 8.42757 +71 0.86481 +82 0.12022 +84 0.13363 +91 0.40899 +92 0.11524 +94 0.69573 +95 0.35069 +108 1.21759 +109 0.10108 +110 0.35528 +122 0.19651 +131 0.38088 +133 0.22387 +137 0.26504 +141 0.1986 +143 0.10189 +145 0.10722 +151 0.29496 +153 0.18101 +154 0.19833 +157 0.5001 +159 0.36067 +160 0.51883 +161 1.13079 +162 0.1153 +164 0.14799 +165 0.23 +166 0.1149 +167 0.10728 +169 0.10681 +170 0.14448 +174 0.31707 +175 2.71976 +176 0.54154 +177 0.13282 +181 2.49839 +182 0.41229 +185 0.33519 +186 0.20075 +187 11.21095 +188 1.73689 +189 0.78239 +190 0.22474 +193 0.35022 +195 0.58319 +196 0.97923 +197 1.37461 +198 0.60745 +199 2.07087 +200 0.1122 +201 0.75591 +202 0.86535 +203 0.74317 +205 0.18741 +207 0.31922 +208 0.18438 +209 0.66446 +210 0.5036 +211 0.2769 +212 0.67699 +213 4.10003 +214 1.42576 +215 0.59282 +216 0.34524 +217 0.38432 +219 0.11247 +221 0.69829 +223 0.4908 +224 3.62474 +225 3.63579 +226 0.64829 +227 1.83319 +228 1.6976 +229 1.8243 +230 0.10668 +234 0.12164 +235 0.24974 +237 0.3081 +238 0.22629 +239 1.12345 +240 1.22965 +241 31.82904 +242 1.92248 +243 0.35204 +248 0.24894 +249 0.68946 +250 0.17481 +252 1.63641 +253 0.11753 +254 0.58487 +255 1.47623 +256 29.39508 +257 2.54327 +258 0.124 +265 0.67632 +266 1.31584 +267 0.66668 +268 0.82821 +269 0.82997 +270 3.54158 +273 0.13033 +280 1.41228 +281 0.31316 +282 0.684 +283 1.45035 +284 0.28809 +297 0.20338 +298 100 +299 4.22598 +301 0.10971 +316 15.42683 +317 1.91911 + +# SampleName = Sanguinarine +# InChI = InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 +# InChIKey = INVGWHRKADIJHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001001000000010100000001001110010001000100110000001111010000000000011010001110101011011111111111000000000000000000000000000 +36 0.16095 +51 0.12069 +103 0.23699 +125 0.19088 +162 0.11874 +163 0.10678 +175 0.17445 +176 0.30059 +177 0.26082 +179 0.34524 +181 0.3149 +187 0.16851 +189 1.34809 +190 0.17038 +191 0.29302 +200 0.11085 +201 0.38623 +202 0.72805 +203 0.70129 +204 1.10199 +205 0.78367 +206 0.31506 +207 0.32515 +212 0.25496 +214 0.60069 +215 1.61371 +216 8.18808 +217 2.37745 +218 10.68257 +219 1.26392 +220 0.65103 +226 0.53815 +227 0.56238 +228 1.75286 +229 0.40192 +230 0.72048 +231 1.00139 +232 0.92209 +233 3.81606 +234 0.62671 +235 0.33523 +242 0.16949 +243 0.24894 +244 14.68243 +245 0.96373 +246 42.21472 +247 6.41985 +248 6.15472 +249 0.27188 +254 0.15395 +256 0.28058 +257 1.04319 +258 1.53449 +259 2.42113 +260 2.07085 +261 5.45091 +262 1.06539 +263 0.10695 +266 0.14306 +271 0.12435 +272 2.0767 +273 1.56475 +274 92.56223 +275 11.34124 +276 12.37085 +277 0.6503 +282 0.115 +284 0.30742 +286 1.27579 +287 3.82127 +288 3.14291 +289 10.15491 +290 1.30873 +291 0.11443 +301 1.05881 +302 18.10121 +303 5.1439 +304 47.2503 +305 2.24944 +314 0.68332 +315 0.7644 +316 4.42431 +317 74.23567 +318 1.35541 +322 0.10516 +330 17.07477 +331 1.13078 +332 100 +333 5.19717 +341 0.24537 + +# SampleName = ACETIC ACID +# InChI = InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) +# InChIKey = QTBSBXVTEAMEQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -13.853367999999477 +# MSLevel = MS2 +# IonizedPrecursorMass = 59 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100000000000000100101100010000000000000000000000000000 +32 9.913793 +38.9 1.724138 +39.9 5.603448 +41.3 13.793103 +41.9 8.62069 +43.1 1.293103 +43.8 3.017241 +50.9 2.586207 +52.2 6.034483 +53.9 6.896552 +55.1 10.775862 +56 18.965517 +56.4 25.431034 +57.1 37.5 +57.9 81.034483 +59.1 100 +59.7 18.103448 +60.4 9.482759 +61.3 4.310345 +64.2 3.448276 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.12358 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +275.092 0.1002 +278.077 0.3006 +291.086 0.1002 +292.093 4.00802 +293.096 0.501 +304.093 0.8016 +305.099 0.2004 +306.072 1.60321 +307.076 0.2004 +318.07 0.1002 +320.088 4.40882 +321.096 16.83367 +322.099 2.50501 +335.848 0.1002 +336.119 100 +337.123 16.13226 +338.124 0.4008 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.1663080000078 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +60 0.045888 +85.3 0.624082 +110.9 0.642438 +112.4 0.11931 +113.4 0.211087 +127.2 0.073421 +129 3.102056 +131 9.553965 +136.9 0.385463 +141 0.045888 +173.2 100 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.76702600003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +79 7.541899 +96.9 100 +134.2 6.145251 +150.8 3.631285 +188.4 2.513966 +193.1 5.307263 +194.9 1.675978 +206.2 3.072626 +210.9 13.407821 +232.3 5.586592 +249.9 15.921788 +266.1 32.122905 +294.9 0.837989 +346.4 34.357542 +347.1 1.675978 +364.1 17.318436 +400.3 7.26257 +418.4 6.703911 +444.3 13.128492 +462.1 25.139665 +462.5 78.77095 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246400001024 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +39.8 0.01545 +65.3 0.478962 +75.3 0.072102 +89.9 0.077252 +91.3 0.113303 +92.2 100 +93.9 0.030901 +108.5 0.020601 +135.6 0.092702 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +79.3 0.053395 +85.3 20.334609 +111.1 23.645101 +128.5 7.386313 +129 100 +130.9 0.026698 +140.7 0.026698 +155.2 0.044496 +172.9 50.449408 +173.1 95.692801 + +# SampleName = N-Acetylglutamate +# InChI = InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H +# InChIKey = RFMMMVDNIPUKGG-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.44645200001719 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001110010000000010001011100001100011001000011000100110000011100100111111110010000000000000000000000000000 +58.8 0.091054 +100.2 0.100159 +102.1 0.427954 +125.7 0.100159 +127.3 0.122923 +128.1 4.866834 +144.2 1.484179 +146.3 0.182108 +151.9 0.569087 +155.2 0.191213 +170.2 6.933758 +188.4 100 + +# SampleName = N-Acetylglutamate +# InChI = InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H +# InChIKey = RFMMMVDNIPUKGG-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.44645200001719 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001110010000000010001011100001100011001000011000100110000011100100111111110010000000000000000000000000000 +41 0.228964 +43 0.057241 +54.1 4.66514 +56.3 2.862049 +58.2 8.557527 +59.1 19.977104 +70.3 0.372066 +70.9 0.171723 +71.1 0.171723 +74.1 2.261019 +82.2 1.259302 +83.2 0.085861 +84.3 4.979966 +85.5 0.457928 +98.4 3.835146 +100.2 22.295363 +102 100 +109.7 0.085861 +115.7 0.085861 +120.5 0.085861 +126.2 3.033772 +128 37.23526 +144.3 2.776188 +145.9 3.005152 +188.2 0.228964 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.5 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +57 0.231405 +58.9 0.595041 +70.8 3.669421 +73.2 0.760331 +74.8 1.157025 +78.9 100 +85.3 0.429752 +92 2.115702 +97.1 4.165289 +99.1 0.231405 +107.1 6.347107 +115 1.090909 +116 0.099174 +117.2 0.165289 +119.2 2.31405 +131.9 0.198347 +133 4.198347 +134.2 56.628099 +135.4 1.652893 +139.1 0.165289 +146.4 0.793388 +147.1 0.46281 +148.1 0.297521 +159.9 0.46281 +160.2 0.396694 +162.2 3.966942 +163.1 0.198347 + +# SampleName = N-Acetylglutamate +# InChI = InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H +# InChIKey = RFMMMVDNIPUKGG-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.44645200001719 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001110010000000010001011100001100011001000011000100110000011100100111111110010000000000000000000000000000 +41 34.394904 +42 31.210191 +52 10.828025 +54.2 52.229299 +56.2 8.280255 +58.3 65.605096 +59.1 100 +70.3 2.547771 +74.1 33.121019 +84.1 12.738854 +97.9 1.910828 +102.1 62.420382 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +39.2 40 +41.1 100 +66.7 14.285714 +80.4 8.571429 +85.1 51.428571 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.12358 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +263.081 0.1002 +275.09 1.30261 +276.094 0.2004 +278.076 2.40481 +279.081 0.3006 +291.084 1.002 +292.092 34.56914 +293.096 4.80962 +294.097 0.1002 +303.085 0.1002 +304.093 7.71543 +305.097 1.60321 +306.072 15.93186 +307.076 3.00601 +308.083 0.1002 +318.07 0.7014 +320.087 41.28256 +321.094 80.86172 +322.098 11.62325 +323.099 0.3006 +336.118 100 +336.566 0.1002 +337.121 17.23447 +338.123 0.4008 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +58.5 0.066678 +73.2 0.025004 +83.9 1.64194 +101.3 0.175029 +102 100 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +84.4 100 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246400001024 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +75.6 0.006794 +92.3 6.313161 +136 100 + +# SampleName = L-ALANINE +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = QNAYBMKLOCPYGJ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +42.2 0.0773 +70.7 0.206132 +88.2 100 + +# SampleName = L-ALANINE +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = QNAYBMKLOCPYGJ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +88.1 100 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21611600001074 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +41.2 8.125 +42 100 +57.9 4.375 +71.2 3.75 + +# SampleName = D-Ala +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 +# InChIKey = QNAYBMKLOCPYGJ-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +43.9 0.090563 +71.4 0.072451 +88.2 100 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +45 0.048749 +59.1 3.883653 +60.3 0.601235 +84.9 0.909977 +85.5 0.211245 +93.1 2.421189 +96.8 0.064998 +129.2 6.01235 +130.1 0.438739 +134 100 +144.3 0.032499 +150.4 0.081248 +152.6 0.032499 +154.6 0.38999 +156.8 0.194995 +168.3 0.146246 +172.1 1.706207 +184 0.194995 +205.2 2.632434 +206.1 17.777056 +230.5 0.373741 +266.4 5.378616 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +54.4 1.931034 +56.5 0.827586 +58.2 0.827586 +82 0.275862 +83.9 12 +84.6 0.965517 +102 100 + +# SampleName = D-Ala +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 +# InChIKey = QNAYBMKLOCPYGJ-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +70.8 1.396161 +88.3 100 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.23170400001618 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +41.9 2.666667 +59.3 2.444444 +70.9 47.111111 +72.1 9.555556 +88.1 100 +114.8 5.333333 +131.8 2.222222 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.23170400001618 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +41.8 100 +45 44.444444 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.23170400001618 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +70.7 0.064155 +87 0.119146 +88.2 3.895152 +100.3 0.03666 +114 0.944001 +115 2.731189 +131.9 100 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.23170400001618 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +42.2 26 +45.1 8 +71.3 100 +72.1 28 +88.1 54 + +# SampleName = beta-Alanine +# InChI = InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +# InChIKey = UCMIRNVEIXFBKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001000000100100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +41.6 40 +88.1 100 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +59.3 8.381265 +59.9 1.807724 +79.2 0.986031 +80 1.232539 +85.1 1.314708 +91.9 11.750205 +107.2 52.095316 +130 1.479047 +134 100 +189.9 0.821693 +206.4 3.122432 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.23170400001618 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +42.2 0.292654 +59.3 0.556043 +59.8 0.087796 +69.8 0.526778 +70.9 12.935323 +72.2 1.960784 +86.3 0.234124 +88.1 100 +113.8 6.116476 +114.9 29.909277 +131.9 26.807141 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +35.2 0.160462 +59.1 5.712452 +60.3 0.802311 +79.1 0.224647 +85.3 2.310655 +92.2 1.957638 +93.2 0.834403 +95.2 0.12837 +97.2 0.738126 +107.4 12.612323 +128 0.160462 +130 2.021823 +134 100 +190.3 0.256739 +205.2 1.700899 +206.4 12.291399 + +# SampleName = beta-Alanine +# InChI = InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +# InChIKey = UCMIRNVEIXFBKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001000000100100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +59 16.727273 +88.1 100 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +41.1 0.598418 +59 0.064116 +66.9 0.227969 +78.8 0.10686 +85.1 100 +111.1 9.047517 +129 15.195555 +131.2 0.07124 +173.3 0.947496 + +# SampleName = N-Acetylglutamate +# InChI = InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H +# InChIKey = RFMMMVDNIPUKGG-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.44645200001719 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001110010000000010001011100001100011001000011000100110000011100100111111110010000000000000000000000000000 +40.9 4.310345 +41.9 3.448276 +54.4 18.596059 +56.2 3.078818 +57.2 1.231527 +58.2 20.935961 +59.1 52.955665 +70.3 1.108374 +71.4 0.738916 +74.3 6.280788 +82.4 1.970443 +84.2 6.773399 +85 0.985222 +85.8 0.246305 +98.2 4.433498 +98.5 1.108374 +99.9 6.896552 +100.6 0.369458 +102.3 100 +127.9 15.270936 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +39 6.077348 +41.2 74.033149 +44.7 1.104972 +56.3 1.104972 +58.6 2.209945 +66.7 19.889503 +79.3 14.364641 +85 100 +111.1 10.497238 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +45.8 0.048622 +59.2 1.588331 +59.9 0.178282 +93 2.67423 +94.7 0.048622 +128.8 7.406807 +129.8 0.032415 +134 100 +136.2 0.12966 +154.3 0.145867 +167.6 0.097245 +172.1 1.588331 +183.7 0.081037 +192.9 0.162075 +205.4 3.160454 +206.4 21.928687 +229.8 0.356564 +230.3 1.0859 +233.2 0.162075 +266.2 33.047002 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.70518799999672 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +59 2.10942 +59.9 0.221537 +87.1 5.509536 +92.9 0.052976 +96.7 0.014448 +100.3 0.019264 +117.1 0.02408 +119 1.112502 +142.3 0.043344 +159.8 0.125217 +170.1 2.0131 +196.9 0.052976 +201.8 0.07224 +210.3 0.057792 +220.4 2.619919 +226.1 0.154113 +230.5 0.028896 +247.5 0.202273 +248.1 1.146215 +263.9 0.062608 +271.9 0.02408 +276 0.028896 +285.8 0.033712 +290.2 2.78848 +308 22.384897 +308.3 100 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +46 0.116913 +59.1 4.481684 +60.2 0.740452 +85 2.533125 +88.1 0.136399 +93.1 1.539361 +95.1 0.155885 +96.9 0.506625 +107 1.50039 +113 0.116913 +124 0.058457 +128.8 1.441933 +130.3 1.929072 +132.9 0.116913 +134 100 +172.1 0.643024 +205.2 2.143414 +206.3 16.484801 +266.2 0.116913 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21611600001074 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +59.3 0.060969 +70.1 0.091454 +70.8 0.345493 +72.2 0.152424 +84.8 0.050808 +87.3 0.091454 +95 0.599533 +99.1 0.538563 +113.2 18.788741 +113.9 6.381465 +131 100 + +# SampleName = ACETIC ACID +# InChI = InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) +# InChIKey = QTBSBXVTEAMEQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -13.853367999999477 +# MSLevel = MS2 +# IonizedPrecursorMass = 59 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100000000000000100101100010000000000000000000000000000 +32.2 21.827411 +41.2 21.319797 +42.1 20.304569 +44.1 5.076142 +44.8 1.522843 +48.8 2.538071 +50.9 4.060914 +52.8 5.583756 +54.4 5.583756 +55.8 9.137056 +56.7 8.629442 +57.5 20.812183 +58 44.670051 +59.1 100 +59.9 21.827411 +60.7 4.060914 + +# SampleName = N-Acetylglutamate +# InChI = InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H +# InChIKey = RFMMMVDNIPUKGG-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.44645200001719 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001110010000000010001011100001100011001000011000100110000011100100111111110010000000000000000000000000000 +54.3 0.241352 +56.2 0.38214 +58 2.232502 +59.2 10.378117 +72.8 0.181014 +74.2 0.402253 +82.1 0.221239 +84.3 1.99115 +85.2 0.663717 +97.9 0.643604 +100 25.362027 +100.8 0.181014 +102.1 80.671762 +115.9 0.181014 +126.2 10.056315 +126.8 0.120676 +128.1 100 +144.2 37.007241 +146.1 10.036203 +155.4 0.583266 +170.3 21.279163 +188.3 25.080451 + +# SampleName = PROPENOIC ACID +# InChI = InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H +# InChIKey = NIXOWILDQLNWCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -13.853367999999477 +# MSLevel = MS2 +# IonizedPrecursorMass = 71 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000000000001000000001000000000000000000000001001000000000000100000000000000110101000010000000000000000000000000000 +70.6 100 + +# SampleName = beta-Alanine +# InChI = InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +# InChIKey = UCMIRNVEIXFBKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001000000100100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +59.1 1.419089 +70.8 0.091554 +88.2 100 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.1663080000078 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +41.1 24.590164 +42.2 60.655738 +53.9 9.836066 +58.4 100 +83.4 6.557377 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.5 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +59.3 0.327988 +67.5 0.218659 +71.1 2.368805 +74.9 0.437318 +78.9 100 +79.7 0.546647 +81.6 0.291545 +89.9 0.072886 +91.9 6.377551 +97 2.040816 +106 0.437318 +107 13.301749 +114.9 0.072886 +117.2 0.765306 +119 2.514577 +120.8 0.255102 +132 0.619534 +133.2 3.498542 +134.2 23.469388 +134.9 0.874636 +146.2 0.69242 +146.9 0.255102 +160.1 0.291545 +162.1 0.364431 + +# SampleName = Amentoflavone +# InChI = InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +# InChIKey = YUSWMAULDXZHPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2727760000362 +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000001000011100010000110110011110001010100101001111000000000000000000000000000 +377.059 0.1002 +403.037 0.1002 +538.5 0.1002 +538.622 0.1002 +538.748 0.2004 +539.09 100 +539.42 0.1002 +539.518 0.1002 +539.655 0.2004 +539.737 0.1002 +539.947 0.1002 +540.095 27.95591 +540.24 0.1002 +540.321 0.1002 +540.428 0.1002 +540.554 0.1002 +541.096 2.80561 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2802439999577 +# MSLevel = MS2 +# NumPeaks = 185 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +101.085 0.1001 +104.141 0.2002 +106.926 0.1001 +107.049 2.5025 +111.043 0.8008 +112.962 0.1001 +113.213 0.1001 +115.051 0.2002 +115.077 0.1001 +117.07 0.2002 +117.932 0.1001 +118.038 0.1001 +119.048 7.90791 +119.092 0.1001 +120.056 8.30831 +120.127 0.1001 +121.028 5.2052 +122.031 0.2002 +122.063 0.3003 +123.043 5.3053 +124.044 0.3003 +126.044 0.1001 +127.054 0.4004 +128.06 0.2002 +128.499 0.1001 +129.069 0.7007 +129.099 0.1001 +130.078 0.2002 +130.113 0.1001 +131.048 1.8018 +131.082 1.3013 +132.046 0.1001 +133.063 1.001 +133.102 0.2002 +134.145 0.1001 +134.601 0.1001 +134.919 0.1001 +135.043 100 +135.125 0.3003 +135.234 0.1001 +135.584 0.1001 +136.049 20.32032 +136.625 0.1001 +136.986 0.1001 +137.023 1.1011 +137.055 1.1011 +138.035 0.1001 +139.053 0.1001 +140.069 0.1001 +141.069 8.50851 +141.084 0.1001 +141.953 0.1001 +142.002 0.1001 +142.069 0.7007 +143.085 1.2012 +144.055 1.8018 +144.953 0.1001 +145.063 11.71171 +145.096 0.3003 +145.126 0.1001 +146.067 2.002 +147.042 3.003 +150.638 0.1001 +152.056 0.8008 +152.071 0.1001 +153.069 8.10811 +154.027 0.1001 +154.074 1.8018 +155.085 12.71271 +155.142 0.2002 +156.088 1.1011 +157.064 3.7037 +158.047 0.1001 +158.072 1.1011 +159.079 6.00601 +160.05 1.2012 +160.082 1.1011 +161.055 0.5005 +161.093 2.9029 +162.098 0.1001 +163.062 0.1001 +163.787 0.1001 +163.938 0.4004 +164.06 0.1001 +164.948 0.1001 +165.069 45.74575 +165.14 0.1001 +166.073 5.1051 +166.109 0.1001 +167.08 0.3003 +168.054 1.9019 +168.073 0.1001 +169.061 3.003 +169.089 0.1001 +170.066 0.6006 +171.042 3.003 +171.074 0.1001 +172.059 0.1001 +173.061 3.6036 +173.096 0.6006 +174.069 0.6006 +174.088 0.2002 +175.079 0.1001 +177.064 0.1001 +177.766 0.1001 +181.065 2.9029 +181.083 0.1001 +182.068 2.002 +182.575 0.1001 +183.078 40.14014 +183.165 0.1001 +183.248 0.1001 +184.082 4.6046 +184.977 0.1001 +185.056 1.6016 +186.066 1.8018 +186.883 0.1001 +186.964 0.1001 +187.07 6.50651 +187.277 0.1001 +188.072 0.8008 +193.062 15.71572 +194.069 3.1031 +195.042 0.1001 +195.071 0.2002 +195.865 0.1001 +196.047 0.6006 +197.058 1.2012 +198.069 0.2002 +199.073 3.4034 +199.142 0.1001 +200.08 1.1011 +201.089 5.80581 +201.157 0.1001 +202.09 0.8008 +209.059 0.9009 +210.065 5.4054 +210.14 0.1001 +210.948 0.1001 +211.073 40.84084 +211.119 0.1001 +211.171 0.1001 +211.508 0.1001 +211.728 0.1001 +211.966 0.1001 +212.022 0.1001 +212.078 7.70771 +212.172 0.1001 +213.057 2.3023 +213.083 0.2002 +214.061 5.2052 +214.143 0.2002 +215.064 0.4004 +215.953 0.1001 +216.016 0.1001 +219.046 0.1001 +225.02 0.2002 +226.077 0.1001 +227 0.1001 +227.068 7.90791 +227.338 0.1001 +228.075 8.90891 +228.145 0.1001 +229.083 93.19319 +229.182 0.3003 +229.289 0.1001 +230.086 12.51251 +230.155 0.1001 +231.055 0.2002 +231.084 0.8008 +231.117 0.1001 +249.013 0.1001 +250.933 0.1001 +279.052 0.1001 +281.758 0.1001 +286.037 0.1001 +317.059 0.1001 +322.527 0.1001 +323.915 0.1001 +330.37 0.1001 +347.239 0.1001 +364.976 0.1001 +393.336 0.1001 +597.376 0.1001 +990.99 0.2002 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2742559999881 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +117.056 15.11512 +118.059 1.3013 +128.049 0.4004 +129.052 0.1001 +130.064 100 +130.342 0.1001 +131.067 8.50851 +132.07 0.1001 +146.059 0.1001 +155.059 0.7007 +156.064 0.4004 +157.074 4.9049 +158.077 0.4004 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2742559999881 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +116.047 1.001 +117.056 73.67367 +118.059 6.10611 +128.048 5.1051 +129.054 0.6006 +130.063 100 +130.148 0.1001 +131.066 9.60961 +132.071 0.2002 +146.058 2.2022 +147.063 0.1001 +155.058 2.6026 +156.064 0.4004 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2798039999498 +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +95 0.10263 +113 0.38713 +121 0.25673 +123 0.18551 +151 1.04119 +161 0.17381 +179 100 +257 1.51156 +299 0.8272 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2794199999748 +# MSLevel = MS2 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +101.137 0.1001 +102.046 0.1001 +107.054 0.1001 +115.053 5.80581 +116.057 0.8008 +117.069 1.1011 +118.044 0.1001 +118.103 0.1001 +119.047 2.9029 +120.053 0.2002 +121.027 4.9049 +122.029 0.6006 +124.708 0.1001 +125.023 0.1001 +126.029 0.1001 +126.043 0.3003 +127.053 2.002 +128.06 3.003 +129.068 2.6026 +130.07 0.2002 +131.049 8.20821 +131.083 0.6006 +132.053 0.8008 +132.091 0.3003 +132.958 0.1001 +133.028 0.4004 +133.064 0.9009 +134.035 0.3003 +135.043 4.7047 +137.022 3.003 +138.031 0.2002 +138.625 0.1001 +139.05 0.6006 +141.069 31.13113 +141.112 0.1001 +141.146 0.2002 +142.072 3.9039 +143.05 0.4004 +144.056 4.004 +145.03 9.00901 +145.062 2.6026 +146.03 0.4004 +146.066 0.7007 +147.044 5.60561 +147.078 1.001 +147.432 0.1001 +148.046 0.6006 +149.022 15.71572 +150.028 4.5045 +151.05 1.5015 +152.06 3.6036 +153.017 100 +153.238 0.1001 +153.689 0.1001 +154.019 5.50551 +154.077 0.2002 +155.047 4.8048 +156.053 0.8008 +157.062 2.4024 +158.175 0.1001 +159.045 9.90991 +159.073 2.002 +160.048 1.1011 +160.078 0.4004 +161.053 0.3003 +163.036 2.4024 +163.053 0.1001 +164.041 0.3003 +165.017 6.30631 +166.019 0.3003 +167.033 0.8008 +168.054 3.6036 +169.062 38.43844 +169.131 0.2002 +169.186 0.2002 +170.067 3.5035 +171.047 0.7007 +171.077 0.3003 +172.049 0.9009 +173.058 5.4054 +174.061 2.1021 +175.073 3.3033 +176.074 0.3003 +177.055 0.3003 +178.025 1.2012 +179.044 1.4014 +180.054 0.4004 +180.934 0.1001 +181.062 1.4014 +182.068 0.4004 +183.038 6.40641 +184.05 1.1011 +185.057 3.5035 +186.062 0.8008 +187.069 7.60761 +188.044 0.9009 +188.073 0.3003 +191.03 3.003 +195.023 0.2002 +196.052 0.1001 +197.057 39.43944 +198.061 7.70771 +199.069 0.9009 +200.043 11.01101 +200.189 0.1001 +201.051 6.00601 +202.053 1.3013 +203.03 1.7017 +203.083 0.1001 +204.041 0.1001 +205.04 0.1001 +207.04 0.5005 +209.046 0.9009 +210.146 0.1001 +211.038 2.6026 +212.051 0.3003 +213.053 11.21121 +214.056 4.4044 +215.067 68.96897 +215.16 0.1001 +215.184 0.1001 +215.217 0.1001 +216.068 9.50951 +216.133 0.1001 +217.054 0.7007 +217.077 0.2002 +219.064 0.8008 +223.037 0.2002 +224.043 1.6016 +225.051 10.81081 +226.058 7.00701 +227.067 2.5025 +227.134 0.1001 +227.18 0.1001 +228.038 5.60561 +229.045 3.8038 +230.059 0.2002 +231.03 0.1001 +235.036 1.4014 +236.032 0.2002 +241.046 3.5035 +242.054 8.30831 +243.062 47.84785 +243.136 0.1001 +244.066 7.50751 +245.063 0.2002 +247.056 0.3003 +252.036 0.9009 +252.958 0.1001 +253.046 44.64464 +254.048 6.60661 +255.054 0.1001 +256.041 0.1001 +257.995 0.1001 +269.042 0.7007 +270.044 0.2002 +270.973 0.1001 +271.056 44.74475 +272.059 7.20721 +272.122 0.3003 +273.064 0.1001 +284.025 0.2002 +285.029 0.2002 +348.24 0.1001 +498.593 0.1001 +891.363 0.1001 + +# SampleName = Allocryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = HYBRYAPKQCZIAE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2788359999549 +# MSLevel = MS2 +# NumPeaks = 158 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001001101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +32 0.67429 +33 0.27187 +44 4.31031 +45 1.13456 +58 0.67597 +59 0.23439 +75 0.13643 +91 0.26731 +105 0.12778 +119 0.35471 +121 0.34934 +123 0.14121 +131 0.26486 +132 0.21839 +133 0.10587 +135 2.07896 +136 0.62059 +137 0.12946 +138 0.41996 +139 0.12305 +146 0.12734 +147 0.10673 +148 0.20833 +149 7.49221 +150 0.77828 +151 5.47035 +152 0.24789 +153 2.7342 +154 0.12777 +159 0.64537 +160 0.37053 +161 1.16134 +162 0.60227 +163 1.42495 +164 0.29931 +165 11.09887 +166 3.98493 +167 0.12051 +173 0.38657 +174 0.14426 +175 0.67517 +176 1.56355 +177 2.0116 +178 3.42386 +179 1.37797 +180 0.15159 +181 20.90954 +182 0.37034 +185 0.11896 +187 1.04462 +188 94.47089 +189 40.52199 +190 8.73609 +191 5.06917 +192 3.38397 +193 1.54735 +200 0.33217 +201 0.15987 +202 0.44878 +204 3.15257 +205 0.17355 +206 28.59226 +207 0.17373 +209 0.10941 +210 0.51821 +217 0.14198 +218 0.13233 +219 0.15898 +222 0.83253 +223 0.19553 +226 0.67149 +227 0.27199 +232 0.20924 +233 0.12179 +234 0.19177 +235 0.10829 +238 1.10701 +239 0.20176 +241 2.28081 +242 0.21119 +246 0.13457 +247 0.28093 +248 0.46335 +249 0.24663 +250 1.11031 +251 1.03456 +252 0.93864 +253 1.17765 +254 1.05382 +255 0.22344 +259 0.29618 +260 0.94711 +261 0.77537 +262 0.2914 +263 1.40126 +264 0.33501 +265 0.58478 +266 0.90364 +267 0.31384 +268 0.63616 +269 2.43796 +274 0.38456 +275 1.35965 +276 1.40886 +277 0.52619 +278 3.12033 +279 1.63856 +280 0.9002 +281 3.21122 +282 0.38432 +283 2.3726 +285 0.27018 +286 0.12975 +288 0.14831 +289 0.97888 +290 39.07903 +291 4.7338 +292 1.98204 +293 0.86536 +294 3.89638 +295 0.41675 +296 0.48034 +297 0.4822 +299 0.71055 +304 0.38886 +305 0.47498 +306 8.97135 +307 1.72571 +308 1.78193 +309 4.12244 +310 0.40612 +311 3.15281 +312 0.11522 +316 0.14784 +317 0.10937 +318 0.45981 +319 0.32363 +320 3.3579 +321 6.96564 +322 6.12134 +323 1.59603 +324 0.44314 +327 1.77748 +334 0.48773 +335 0.31306 +336 9.72979 +337 7.01963 +338 0.27987 +339 3.49334 +340 0.86158 +341 0.26629 +350 3.89533 +352 26.26933 +353 0.41148 +355 0.19484 +369 0.21482 +370 100 +371 0.16986 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +220 0.11008 +234 0.15996 +248 0.1265 +249 0.14297 +262 0.318 +263 1.28723 +264 0.38721 +274 0.1622 +275 7.13373 +276 0.66854 +277 0.5215 +278 15.41775 +279 0.15355 +289 0.14967 +290 0.32598 +291 3.96203 +292 73.95741 +304 21.08471 +305 0.54799 +306 21.34917 +307 0.52989 +318 7.69649 +319 0.71712 +320 100 +321 9.69237 +322 0.14411 +336 6.52319 +337 0.3522 + +# SampleName = CHELIDONINE +# InChI = InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 +# InChIKey = GHKISGDRQRSCII-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2787080000012 +# MSLevel = MS2 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000001000001001000000010110000001001110110011000100110100001111011110001000011110011110101011011111111111000000000000000000000000000 +131.047 0.3003 +135.042 2.6026 +136.045 0.1001 +143.047 0.3003 +146.059 0.2002 +149.055 0.2002 +159.042 0.7007 +160.073 0.1001 +161.058 0.9009 +162.057 0.1001 +163.037 3.003 +164.041 0.1001 +173.055 0.4004 +175.047 0.1001 +176.067 0.6006 +177.07 0.1001 +178.074 0.1001 +179.082 0.5005 +187.04 0.3003 +188.068 2.9029 +189.067 5.3053 +190.071 0.7007 +191.083 0.4004 +201.059 0.1001 +205.062 0.6006 +206.068 0.1001 +207.078 2.1021 +208.082 0.2002 +209.059 0.2002 +217.061 15.21522 +218.065 2.1021 +219.076 1.8018 +220.079 0.2002 +221.056 0.1001 +222.064 0.3003 +223.07 0.1001 +233.055 0.3003 +234.062 0.1001 +235.071 4.9049 +236.074 0.6006 +237.087 6.10611 +238.091 0.8008 +245.055 4.3043 +246.062 1.5015 +247.071 65.86586 +248.075 9.20921 +249.085 0.8008 +250.063 0.3003 +251.065 0.2002 +262.061 0.1001 +263.067 1.5015 +264.071 0.3003 +265.082 6.80681 +266.083 1.001 +267.063 0.1001 +274.06 0.1001 +274.877 0.1001 +275.066 100 +275.176 0.1001 +275.338 0.1001 +275.402 0.1001 +276.069 15.31532 +277.078 0.9009 +278.056 0.5005 +279.062 0.3003 +280.066 0.3003 +281.07 0.1001 +291.066 0.1001 +292.069 0.1001 +293.076 2.2022 +294.081 0.3003 +295.091 2.5025 +296.097 0.4004 +304.08 0.1001 +305.076 1.5015 +306.088 0.4004 +307.091 0.1001 +308.076 0.1001 +320.087 0.2002 +321.084 0.1001 +323.086 0.8008 +324.089 0.1001 +334.105 0.2002 +336.118 1.2012 +337.122 0.2002 +354.128 0.1001 + +# SampleName = Vitexin-2''-O-rhamnoside +# InChI = InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +# InChIKey = LYGPBZVKGHHTIE-HUBYJIGHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2716400001127 +# MSLevel = MS2 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.058 3.5035 +272.061 0.3003 +283.057 0.7007 +295.057 0.9009 +296.062 0.1001 +313.068 6.50651 +314.071 0.8008 +337.066 1.1011 +338.068 0.1001 +343.078 0.2002 +355.081 0.1001 +367.079 0.8008 +368.079 0.1001 +379.078 0.5005 +397.088 2.1021 +398.092 0.2002 +415.099 7.70771 +416.101 1.1011 +417.11 0.1001 +432.736 0.1001 +433.109 100 +433.453 0.1001 +433.675 0.1001 +433.802 0.1001 +434.112 15.51552 +435.115 0.7007 +441.114 0.1001 +459.125 0.9009 +460.128 0.1001 +475.116 0.1001 +517.128 0.2002 +561.158 0.3003 +578.734 0.1001 +579.165 98.59859 +579.589 0.1001 +579.714 0.1001 +579.81 0.1001 +580.168 21.72172 +581.172 1.1011 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +103.052 0.501 +118.064 0.7014 +119.071 0.4008 +120.079 100 +121.082 8.11623 +122.086 0.1002 +131.048 3.90782 +132.051 0.3006 +149.058 1.60321 +150.062 0.1002 +166.084 7.51503 +167.087 0.6012 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +103.052 1.2012 +104.056 0.1001 +117.055 0.5005 +118.064 4.3043 +119.07 2.5025 +119.981 0.1001 +120.079 100 +120.339 0.1001 +121.082 8.50851 +122.084 0.1001 +131.049 0.4004 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2742559999881 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +116.047 0.2002 +117.056 39.93994 +118.059 3.1031 +128.048 1.5015 +129.053 0.2002 +129.966 0.1001 +130.063 100 +130.186 0.1001 +131.066 8.10811 +132.067 0.1001 +146.058 0.5005 +155.059 1.5015 +156.064 0.3003 +157.073 0.4004 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +115.052 0.1001 +142.063 0.1001 +168.067 0.1001 +182.081 0.2002 +183.089 100 +184.092 9.80981 +185.095 0.1001 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +115.052 0.7007 +116.055 0.1001 +129.068 0.1001 +142.063 1.001 +156.078 0.2002 +166.062 0.1001 +167.062 0.2002 +168.066 1.3013 +169.068 0.1001 +182.082 0.9009 +182.947 0.1001 +183.089 100 +184.092 9.30931 +185.083 0.1001 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744639999769 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +116.048 10.41041 +117.055 10.31031 +118.063 76.87688 +118.18 0.1001 +119.067 7.00701 +120.069 0.1001 +134.06 0.7007 +135.06 0.1001 +144.043 84.48448 +145.046 7.80781 +146.049 0.3003 +161.045 0.2002 +161.951 0.1001 +161.971 0.1001 +162.053 100 +162.179 0.1001 +162.321 0.1001 +162.381 0.1001 +163.057 7.70771 +164.058 0.2002 +254.037 0.1001 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744639999769 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +116.047 39.13914 +117.055 21.02102 +118.063 61.96196 +119.067 5.3053 +120.07 0.1001 +132.038 0.1001 +134.058 1.001 +144.042 100 +144.12 0.2002 +144.37 0.1001 +145.046 9.50951 +146.047 0.4004 +162.052 33.83383 +163.055 3.1031 +164.063 0.1001 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2744639999769 +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +115.04 0.3006 +116.048 82.26453 +116.154 0.1002 +116.959 0.1002 +117.055 63.92786 +117.139 0.1002 +118.063 52.60521 +118.117 0.1002 +118.463 0.1002 +119.068 4.70942 +122.979 0.1002 +132.022 0.1002 +132.042 0.501 +133.051 0.1002 +134.056 0.9018 +135.066 0.1002 +136.063 0.1002 +141.87 0.1002 +143.067 0.1002 +144.042 100 +144.11 0.1002 +144.16 0.1002 +144.181 0.1002 +145.045 11.12225 +145.085 0.1002 +146.017 0.1002 +162.052 12.52505 +163.057 1.50301 +174.012 0.1002 +174.061 0.1002 +175.019 0.1002 +192.042 0.1002 +217.58 0.1002 +439.379 0.1002 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743199999934 +# MSLevel = MS2 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +113.038 0.5005 +114.045 1.4014 +114.981 0.1001 +115.053 100 +116.055 9.10911 +117.057 1.1011 +118.058 0.1001 +126.045 0.2002 +127.052 2.3023 +128.059 10.11011 +129.066 5.50551 +130.068 0.9009 +134.057 0.1001 +139.051 1.8018 +140.048 21.52152 +141.055 21.62162 +142.062 17.71772 +143.068 2.5025 +145.062 1.8018 +146.062 0.6006 +153.056 0.3003 +154.063 18.61862 +155.069 7.20721 +156.078 5.005 +157.082 0.5005 +158.056 0.1001 +165.051 0.3003 +166.06 3.2032 +167.062 10.21021 +168.066 57.55756 +169.069 6.60661 +170.055 0.1001 +171.058 0.1001 +179.065 0.2002 +180.062 0.3003 +181.074 22.52252 +182.081 44.74475 +182.171 0.2002 +183.089 74.17417 +183.407 0.1001 +184.093 8.60861 +185.069 2.002 +186.069 0.1001 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2768600001609 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.089 0.1002 +195.063 0.501 +236.124 0.1002 +365.179 0.2004 +397.207 4.00802 +398.209 0.6012 +448.191 0.3006 +577.247 0.2004 +608.788 0.1002 +609.273 100 +609.855 0.1002 +610.276 25.5511 +611.278 1.2024 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2784359999787 +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +118.084 0.7007 +130.063 53.85385 +131.066 3.5035 +158.059 0.5005 +228.912 0.1001 +229.13 100 +229.989 0.1001 +230.133 11.61161 +231.136 0.2002 +257.124 6.10611 +258.126 0.7007 +274.133 0.1001 +275.134 28.42843 +276.137 3.8038 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2772040000473 +# MSLevel = MS2 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +116.105 0.1002 +127.074 0.1002 +158.117 13.52705 +159.119 0.9018 +176.126 0.1002 +284.183 0.1002 +316.209 5.81162 +317.211 0.9018 +325.198 0.2004 +342.224 0.1002 +347.218 0.1002 +365.229 0.501 +383.239 0.8016 +384.242 0.1002 +401.25 0.1002 +408.27 0.2004 +464.298 0.1002 +482.307 0.3006 +500.317 0.4008 +501.318 0.1002 +522.337 10.12024 +523.341 2.80561 +524.344 0.4008 +540.348 7.81563 +541.351 2.10421 +542.356 0.3006 +558.359 22.34469 +559.362 6.21242 +560.365 0.9018 +574.353 0.1002 +575.921 0.1002 +576.37 100 +576.92 0.1002 +577.373 27.25451 +578.375 3.70741 +579.379 0.1002 +698.441 2.10421 +699.445 0.8016 +700.448 0.1002 +702.436 0.2004 +716.451 5.81162 +717.455 2.20441 +718.456 0.4008 +734.462 57.31463 +735.465 21.04209 +736.468 3.80762 +737.471 0.2004 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-QHQSXHFQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2793240000237 +# MSLevel = MS2 +# NumPeaks = 301 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +100.495 0.1001 +104.023 0.2002 +110.104 0.1001 +115.007 0.1001 +115.052 5.005 +116.058 0.3003 +116.069 0.1001 +117.052 1.2012 +117.068 0.6006 +117.688 0.1001 +117.766 0.1001 +118.064 1.3013 +119.069 0.3003 +119.082 0.1001 +120.078 3.5035 +121.062 0.1001 +121.086 0.6006 +122.094 1.6016 +123.095 0.3003 +124.109 1.7017 +124.122 0.5005 +125.116 0.1001 +127.052 0.2002 +128.048 12.01201 +129.038 0.2002 +129.058 5.4054 +129.13 0.1001 +130.063 72.87287 +130.123 0.2002 +131.065 6.40641 +132.043 0.1001 +132.079 4.3043 +132.106 0.1001 +132.902 0.1001 +133.047 0.6006 +133.087 0.3003 +133.965 0.1001 +134.094 15.11512 +135.1 3.2032 +136.111 7.20721 +137.114 0.4004 +138.124 1.9019 +138.537 0.1001 +139.027 0.2002 +139.063 0.1001 +140.051 1.7017 +140.095 0.1001 +141.055 0.4004 +141.384 0.1001 +142.012 0.2002 +142.063 52.65265 +142.136 0.1001 +143.07 33.13313 +143.273 0.1001 +144.077 19.81982 +145.057 0.3003 +145.081 1.6016 +145.395 0.1001 +146.06 1.8018 +146.087 0.6006 +146.113 0.1001 +148.067 0.1001 +148.106 0.4004 +151.048 0.1001 +152.06 0.5005 +152.104 0.2002 +152.74 0.1001 +153.07 0.3003 +153.173 0.1001 +154.063 37.73774 +154.091 0.2002 +155.069 12.41241 +156.047 0.2002 +156.078 53.05305 +157.042 0.1001 +157.08 6.50651 +157.117 0.1001 +157.693 0.1001 +158.058 6.90691 +158.079 0.1001 +158.114 0.4004 +159.066 12.51251 +159.459 0.2002 +160.071 1.4014 +161.074 0.1001 +164.1 0.1001 +165.072 0.5005 +166.064 13.91391 +166.12 6.30631 +166.217 0.2002 +166.27 0.1001 +167.071 40.84084 +167.134 0.3003 +167.99 0.1001 +168.078 64.56457 +168.143 0.1001 +168.181 0.3003 +168.21 0.1001 +168.726 0.1001 +169.078 17.21722 +170.062 2.002 +170.089 5.2052 +170.148 0.1001 +171.089 3.2032 +171.115 0.1001 +172.075 16.11612 +172.101 0.2002 +173.081 1.001 +179.073 2.2022 +179.897 0.1001 +180.079 27.92793 +180.143 0.1001 +180.425 0.1001 +181.078 20.62062 +181.147 0.1001 +181.369 0.1001 +181.764 0.2002 +182.088 14.31431 +182.195 0.1001 +183.086 9.70971 +183.107 0.3003 +184.074 17.01702 +184.12 0.3003 +184.139 0.1001 +185.08 2.002 +185.111 0.5005 +186.093 0.9009 +187.015 0.1001 +187.546 0.1001 +190.454 0.1001 +191.073 3.2032 +191.189 0.1001 +192.078 6.90691 +192.137 0.1001 +192.753 0.2002 +193.085 8.50851 +193.147 0.1001 +194.092 16.91692 +195.094 9.50951 +196.106 13.41341 +196.171 0.1001 +197.104 9.20921 +197.255 0.1001 +198.09 0.8008 +198.117 0.3003 +199.095 0.1001 +199.127 0.1001 +200.095 0.2002 +202.068 0.1001 +203.068 1.001 +204.078 21.82182 +204.145 0.3003 +205.085 10.81081 +205.177 0.1001 +205.239 0.1001 +205.437 0.1001 +206.091 23.52352 +206.182 0.1001 +206.253 0.1001 +207.094 13.11311 +207.157 0.1001 +207.942 0.1001 +207.994 0.1001 +208.106 13.61361 +208.14 0.1001 +208.194 0.1001 +208.932 0.1001 +209.077 0.1001 +209.106 11.01101 +209.169 0.1001 +210.112 5.005 +210.148 0.1001 +211.113 1.5015 +212.104 1.6016 +213.098 0.2002 +213.895 0.1001 +214.062 0.1001 +214.118 2.3023 +215.083 0.3003 +215.167 0.1001 +216.077 1.9019 +216.954 0.1001 +217.087 9.00901 +217.12 0.1001 +218.091 22.22222 +218.16 0.3003 +219.096 19.41942 +220.104 21.32132 +221.105 30.13013 +221.175 0.4004 +221.205 0.2002 +221.237 0.2002 +221.392 0.1001 +222.114 26.62663 +222.186 0.2002 +222.984 0.2002 +223.118 22.12212 +224.13 5.90591 +224.155 0.2002 +225.142 0.6006 +225.176 0.1001 +226.149 0.1001 +228.079 0.1001 +229.089 0.1001 +229.612 0.2002 +230.094 3.3033 +231.099 3.9039 +232.107 13.71371 +232.554 0.1001 +233.109 11.81181 +233.223 0.3003 +233.605 0.1001 +234.123 32.93293 +234.203 0.1001 +234.942 0.1001 +235.12 52.15215 +235.223 0.6006 +236.065 0.1001 +236.129 20.12012 +236.246 0.1001 +236.896 0.2002 +237.134 2.6026 +238.151 3.7037 +238.218 0.2002 +239.018 0.2002 +239.139 0.3003 +240.138 0.8008 +242.947 0.1001 +244.109 2.9029 +244.154 0.1001 +245.111 1.1011 +246.124 4.8048 +247.121 7.40741 +248.136 16.41642 +249.138 8.20821 +250.142 2.2022 +251.105 0.1001 +251.149 0.4004 +251.915 0.3003 +252.133 6.60661 +252.349 0.1001 +252.912 0.2002 +252.95 0.1001 +253.14 0.7007 +254.906 0.1001 +256.652 0.1001 +258.118 0.2002 +258.919 0.1001 +259.115 0.1001 +260.132 0.8008 +260.194 0.1001 +261.133 3.3033 +261.332 0.1001 +261.925 0.1001 +262.14 1.6016 +263.149 0.5005 +264.129 0.1001 +265.167 1.3013 +266.118 0.2002 +266.151 5.005 +267.168 1.6016 +268.897 0.1001 +271.103 0.1001 +271.562 0.2002 +272.168 0.1001 +274.902 0.1001 +275.149 2.5025 +276.127 0.1001 +276.156 0.5005 +276.901 0.1001 +277.165 100 +277.357 0.1001 +278.066 0.2002 +278.168 15.71572 +278.231 0.2002 +279.156 0.1001 +293.158 0.1001 +295.176 98.8989 +295.4 0.2002 +295.51 0.3003 +295.543 0.1001 +296.178 17.81782 +296.259 0.1001 +296.313 0.1001 +296.345 0.2002 +296.812 0.2002 +309.897 0.1001 +312.364 0.1001 +332.598 0.1001 +370.432 0.1001 +381.019 0.1001 +386.889 0.1001 +423.405 0.2002 +459.538 0.1001 +470.372 0.1001 +522.975 0.1001 +548.796 0.2002 +611.149 0.1001 +672.206 0.1001 +727.625 0.1001 +858.741 0.1001 + +# SampleName = Rifampicin +# InChI = InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 +# InChIKey = FZYOVNIOYYPUPY-GHGVGPBWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2792959999788 +# MSLevel = MS2 +# NumPeaks = 251 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010110001000000001001001001101110010110011011111111110011000011110111111111101111010100111111111111111111111111111111000000000000000000000000000 +109.061 0.1001 +119.083 0.4004 +121.063 0.1001 +121.1 0.5005 +123.079 1.4014 +124.083 0.1001 +125.096 0.5005 +131.083 0.1001 +133.099 0.7007 +135.08 1.1011 +135.113 0.4004 +137.094 2.1021 +138.097 0.2002 +139.074 0.6006 +141.089 0.1001 +143.082 0.1001 +145.099 1.001 +146.104 0.1001 +147.115 1.7017 +148.118 0.1001 +149.058 0.1001 +149.095 0.1001 +149.129 0.4004 +151.074 14.01401 +152.077 1.2012 +153.089 1.9019 +154.097 0.1001 +155.104 1.3013 +156.107 0.1001 +157.098 0.5005 +159.114 1.7017 +160.117 0.2002 +161.094 2.4024 +162.1 0.3003 +163.11 8.20821 +164.113 0.8008 +165.124 1.8018 +166.128 0.1001 +167.068 0.2002 +169.087 0.2002 +171.113 0.4004 +173.097 2.3023 +174.101 0.2002 +175.111 2.6026 +176.115 0.3003 +177.123 1.7017 +178.129 0.2002 +179.104 14.81481 +180.108 1.5015 +181.118 0.9009 +183.132 0.7007 +185.127 0.8008 +187.121 0.2002 +187.142 0.3003 +189.091 0.4004 +189.123 0.1001 +191.104 6.90691 +192.107 0.7007 +193.12 2.2022 +194.125 0.2002 +195.129 0.4004 +197.128 0.2002 +198.138 0.2002 +199.143 0.6006 +200.152 0.3003 +201.125 2.3023 +202.127 0.3003 +203.138 1.3013 +205.122 0.4004 +207.101 0.4004 +209.115 9.10911 +210.118 1.001 +211.126 0.8008 +212.138 0.1001 +213.126 0.9009 +214.126 0.1001 +215.14 0.8008 +216.147 0.1001 +217.132 1.1011 +218.158 0.1001 +219.135 4.9049 +220.137 0.8008 +221.135 0.9009 +222.145 0.2002 +223.138 0.6006 +224.144 0.1001 +225.158 0.7007 +226.146 0.1001 +227.136 0.8008 +228.139 0.1001 +229.126 0.2002 +231.135 3.1031 +232.139 0.3003 +233.148 0.8008 +235.132 0.9009 +236.137 0.2002 +237.141 1.8018 +238.148 0.2002 +239.14 0.7007 +240.143 0.1001 +241.156 0.7007 +241.183 0.2002 +242.148 0.1001 +242.195 0.1001 +243.169 0.9009 +244.172 0.2002 +245.151 0.3003 +246.146 0.1001 +247.135 0.3003 +249.145 1.4014 +250.143 0.3003 +251.175 1.9019 +252.178 0.3003 +253.154 1.6016 +254.157 0.3003 +255.155 0.9009 +256.163 0.2002 +257.15 0.6006 +258.152 0.1001 +259.167 0.9009 +260.168 0.1001 +261.171 1.7017 +262.176 0.3003 +263.164 0.1001 +264.146 0.2002 +265.143 0.2002 +267.17 0.2002 +269.186 5.1051 +270.19 0.9009 +271.166 5.1051 +272.169 0.9009 +273.178 0.6006 +274.181 0.1001 +275.164 0.1001 +277.176 0.7007 +278.177 0.1001 +279.17 7.60761 +280.172 1.4014 +281.171 1.001 +282.17 0.1001 +285.181 0.6006 +286.183 0.1001 +287.197 3.2032 +288.201 0.6006 +289.175 7.80781 +290.179 1.4014 +291.183 0.1001 +297.047 0.2002 +297.18 25.42543 +297.304 0.1001 +298.053 0.1001 +298.184 4.3043 +299.062 0.7007 +299.187 0.5005 +300.067 0.1001 +303.19 0.2002 +305.202 0.1001 +311.182 0.1001 +313.175 0.1001 +315.191 30.23023 +316.195 5.80581 +317.198 0.6006 +329.213 0.1001 +331.188 0.1001 +333.202 18.01802 +334.205 3.5035 +335.207 0.3003 +347.215 0.3003 +349.196 0.3003 +354.1 0.1001 +357.201 0.8008 +358.207 0.1001 +365.228 0.1001 +375.212 8.90891 +376.213 2.1021 +377.217 0.2002 +379.133 0.2002 +380.12 1.001 +381.124 0.1001 +382.135 0.1001 +384.146 0.1001 +393.221 0.6006 +394.223 0.1001 +397.145 13.51351 +398.15 6.10611 +398.693 0.1001 +398.824 0.1001 +399.161 100 +399.652 0.1001 +399.77 0.1001 +399.861 0.1001 +400.164 19.41942 +401.166 2.1021 +402.166 0.1001 +406.126 0.1001 +407.229 0.1001 +408.233 0.1001 +415.153 0.6006 +416.157 0.1001 +419.118 0.2002 +421.133 0.1001 +423.158 0.1001 +425.143 0.1001 +429.174 0.1001 +437.14 1.001 +438.144 0.3003 +451.303 0.1001 +452.305 0.3003 +453.31 0.1001 +474.146 0.1001 +519.218 1.1011 +520.218 0.4004 +521.234 0.3003 +522.232 0.1001 +523.172 0.5005 +541.188 0.3003 +549.231 0.2002 +607.273 0.1001 +658.258 0.1001 +667.289 0.9009 +668.289 0.4004 +676.267 0.3003 +711.325 0.2002 +729.341 0.3003 +730.341 0.1001 +731.353 1.3013 +732.358 0.5005 +763.374 0.1001 +771.352 0.1001 +772.349 0.1001 +773.364 0.3003 +774.374 0.2002 +787.569 0.1001 +789.359 3.1031 +790.364 1.9019 +790.775 0.1001 +791.375 86.78679 +791.898 0.1001 +792.102 0.2002 +792.379 38.33834 +792.729 0.2002 +793.381 8.30831 +793.572 0.1001 +793.981 0.1001 +794.388 0.6006 +805.392 0.1001 +821.387 0.4004 +822.394 0.3003 +823.403 3.4034 +824.405 1.6016 +825.39 0.5005 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759079999969 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +136.06 0.7007 +148.061 21.22122 +149.062 1.3013 +173.068 1.4014 +174.072 0.1001 +188.091 4.1041 +189.094 0.3003 +198.076 0.3003 +216.086 100 +217.089 9.60961 +218.091 0.3003 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2772040000473 +# MSLevel = MS2 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +116.106 0.3003 +127.074 0.3003 +158.117 39.83984 +159.119 2.8028 +160.122 0.1001 +176.127 0.2002 +233.151 0.3003 +284.182 0.3003 +289.176 0.1001 +307.187 0.2002 +316.209 5.50551 +317.212 0.8008 +325.198 0.8008 +326.201 0.1001 +342.224 0.5005 +343.225 0.1001 +347.219 0.3003 +365.229 1.2012 +366.233 0.2002 +383.239 1.3013 +384.243 0.2002 +401.25 0.1001 +408.271 1.001 +409.273 0.2002 +444.292 0.1001 +464.296 0.6006 +465.3 0.1001 +482.307 0.6006 +483.31 0.1001 +500.318 0.8008 +501.321 0.2002 +522.338 13.41341 +523.341 3.7037 +524.344 0.5005 +540.349 10.21021 +541.352 2.8028 +542.356 0.4004 +558.36 20.92092 +559.362 6.20621 +560.365 0.9009 +574.354 0.1001 +576.37 100 +576.928 0.1001 +577.374 27.92793 +578.376 3.9039 +579.379 0.2002 +698.441 1.1011 +699.445 0.4004 +716.452 1.9019 +717.456 0.7007 +718.46 0.1001 +734.463 10.11011 +735.466 3.7037 +736.468 0.7007 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2772040000473 +# MSLevel = MS2 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +116.071 0.6006 +116.105 0.8008 +123.079 0.7007 +127.074 0.5005 +140.105 0.1001 +158.005 0.1001 +158.116 100 +159.119 8.20821 +160.121 0.4004 +176.126 0.6006 +177.127 0.1001 +233.151 4.3043 +234.154 0.5005 +245.187 0.1001 +251.161 0.2002 +263.197 0.1001 +269.172 0.1001 +272.182 0.5005 +284.182 0.2002 +286.199 0.3003 +289.176 1.001 +290.18 0.1001 +307.187 0.9009 +308.19 0.1001 +316.209 0.3003 +325.197 0.8008 +326.199 0.1001 +342.224 1.7017 +343.226 0.3003 +347.218 0.5005 +348.22 0.1001 +360.232 0.1001 +365.228 1.2012 +366.231 0.2002 +383.238 0.6006 +384.243 0.1001 +408.269 2.9029 +409.273 0.7007 +444.291 0.2002 +464.295 1.2012 +465.299 0.3003 +482.306 0.4004 +483.31 0.1001 +500.315 0.3003 +522.337 4.5045 +523.34 1.3013 +524.342 0.1001 +540.348 3.003 +541.35 0.9009 +542.353 0.1001 +558.358 4.5045 +559.361 1.4014 +560.363 0.2002 +574.355 0.1001 +576.368 15.41542 +577.372 4.7047 +578.373 0.7007 +734.459 0.2002 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2759079999969 +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +119.034 1.1011 +121.05 0.8008 +135.066 0.7007 +136.06 10.41041 +137.059 0.6006 +144.053 0.1001 +146.054 0.2002 +147.066 0.3003 +147.931 0.1001 +147.983 0.1001 +148.06 100 +149.062 7.50751 +159.063 0.2002 +160.062 0.2002 +161.08 0.9009 +162.076 0.7007 +171.065 2.002 +172.063 0.5005 +173.068 12.71271 +174.07 1.5015 +175.065 0.1001 +187.081 0.1001 +188.091 30.53053 +189.093 3.3033 +198.075 2.5025 +199.067 0.4004 +201.061 0.4004 +215.857 0.1001 +215.963 0.1001 +216.086 95.1952 +217.088 10.81081 +218.094 0.2002 + +# SampleName = Laudanosine +# InChI = InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +# InChIKey = KGPAYJZAMGEDIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743440000522 +# MSLevel = MS2 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000010110001000001110110100110011111000000011011011111111011011111111111000000000000000000000000000 +151.074 2.7027 +152.076 0.1001 +158.072 0.1001 +165.089 1.2012 +166.092 0.1001 +174.067 0.4004 +177.087 0.1001 +188.103 0.1001 +189.089 6.30631 +190.09 0.9009 +191.096 0.3003 +192.1 0.1001 +203.104 0.1001 +205.979 0.1001 +206.115 100 +207.118 9.50951 +208.122 0.1001 +220.131 0.1001 +255.133 0.3003 +264.111 0.2002 +268.106 0.1001 +281.113 0.1001 +283.128 0.5005 +284.135 0.2002 +295.128 0.8008 +296.137 2.1021 +297.14 0.5005 +298.128 0.1001 +299.122 0.1001 +300.134 0.2002 +301.14 0.1001 +312.132 0.7007 +313.133 0.1001 +315.154 3.8038 +316.159 0.5005 +326.17 0.2002 +327.155 22.62262 +328.159 3.8038 +329.17 1.001 +330.175 0.1001 +341.171 0.2002 +343.173 0.1001 +358.197 90.49049 +359.2 15.51552 +360.203 0.4004 + +# SampleName = Laudanosine +# InChI = InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +# InChIKey = KGPAYJZAMGEDIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2743440000522 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000010110001000001110110100110011111000000011011011111111011011111111111000000000000000000000000000 +151.074 0.1002 +189.089 0.3006 +206.115 19.93988 +207.119 1.80361 +296.136 0.1002 +315.154 0.4008 +327.155 2.40481 +328.158 0.3006 +329.17 0.1002 +357.914 0.1002 +358.197 100 +359.2 16.03206 +360.202 0.4008 + +# SampleName = CHELIDONINE +# InChI = InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 +# InChIKey = GHKISGDRQRSCII-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2787080000012 +# MSLevel = MS2 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000001000001001000000010110000001001110110011000100110100001111011110001000011110011110101011011111111111000000000000000000000000000 +135.042 1.001 +161.058 0.4004 +163.037 0.7007 +173.057 0.1001 +176.069 0.2002 +188.068 0.2002 +189.068 0.1001 +217.064 0.4004 +235.073 0.2002 +237.088 0.3003 +245.057 0.3003 +247.072 5.90591 +248.077 0.6006 +263.068 0.2002 +265.082 1.4014 +266.084 0.2002 +267.062 0.1001 +275.067 55.45545 +276.07 7.70771 +277.077 0.3003 +279.062 0.2002 +293.077 2.002 +294.081 0.2002 +295.093 7.10711 +296.096 1.001 +305.077 41.14114 +306.081 6.50651 +307.091 0.7007 +308.092 0.1001 +323.088 36.73674 +324.091 5.50551 +325.1 0.1001 +336.119 8.70871 +337.123 1.4014 +354.13 100 +354.6 0.1001 +355.133 16.61662 +356.137 0.4004 + +# SampleName = Emetine +# InChI = InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 +# InChIKey = AUVVAXYIELKVAI-CKBKHPSWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737599999755 +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001000000100110000101000010110011001001111010101110011111000000011011111111111111011111111111000000000000000000000000000 +246.145 0.8008 +272.161 0.1001 +274.176 0.7007 +464.274 0.9009 +465.275 0.2002 +479.289 0.2002 +480.294 0.2002 +480.824 0.1001 +480.977 0.1001 +481.3 100 +481.888 0.1001 +482.303 21.72172 +483.306 0.7007 + +# SampleName = Emetine +# InChI = InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 +# InChIKey = AUVVAXYIELKVAI-CKBKHPSWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2737599999755 +# MSLevel = MS2 +# NumPeaks = 140 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001000000100110000101000010110011001001111010101110011111000000011011111111111111011111111111000000000000000000000000000 +131.07 0.1001 +146.071 0.2002 +147.069 0.4004 +150.065 0.6006 +151.074 0.8008 +159.075 0.1001 +160.085 0.8008 +161.083 0.4004 +162.088 1.4014 +163.093 0.3003 +164.081 0.3003 +165.089 7.40741 +166.093 0.3003 +174.068 0.2002 +175.078 0.1001 +176.078 1.001 +177.088 5.005 +178.092 0.5005 +179.103 4.004 +180.105 0.2002 +188.079 0.2002 +188.099 0.1001 +189.088 1.001 +190.086 1.1011 +191.102 4.6046 +192.099 6.50651 +193.108 0.8008 +194.115 10.31031 +195.117 0.9009 +201.088 1.3013 +202.103 0.4004 +203.102 2.002 +204.101 1.3013 +205.107 2.5025 +206.115 5.005 +207.117 0.6006 +208.129 0.1001 +213.101 0.1001 +214.119 0.8008 +215.107 0.6006 +216.103 0.5005 +217.117 0.8008 +218.116 1.5015 +219.128 0.3003 +220.131 5.005 +221.131 0.5005 +222.144 0.3003 +226.132 1.2012 +227.109 0.1001 +228.107 0.8008 +229.117 0.7007 +230.116 3.9039 +231.125 2.2022 +232.13 0.7007 +233.14 0.2002 +234.147 0.1001 +239.118 0.1001 +240.132 0.3003 +241.128 0.2002 +242.128 1.2012 +243.132 0.9009 +244.13 4.1041 +245.146 1.7017 +246.145 100 +247.148 12.11211 +248.157 0.8008 +254.13 0.1001 +255.128 0.1001 +256.134 1.2012 +257.149 4.6046 +258.146 3.7037 +259.156 1.2012 +260.162 0.4004 +262.178 0.1001 +268.152 0.1001 +269.151 0.2002 +270.146 1.8018 +271.157 0.7007 +272.161 14.81481 +273.166 2.9029 +274.176 52.85285 +275.18 6.90691 +276.191 0.5005 +283.163 0.2002 +284.159 1.1011 +285.168 0.8008 +286.176 5.1051 +287.181 0.8008 +288.192 3.8038 +289.196 0.5005 +290.206 0.1001 +298.175 0.7007 +299.18 0.1001 +300.191 4.1041 +301.196 0.6006 +302.208 0.4004 +303.203 0.5005 +338.15 0.1001 +339.153 0.1001 +376.206 0.1001 +404.215 0.1001 +405.24 0.1001 +406.221 0.2002 +407.216 0.1001 +408.212 0.1001 +418.231 0.2002 +419.247 0.1001 +420.241 0.6006 +421.233 0.1001 +422.235 0.2002 +432.248 0.4004 +433.247 0.2002 +434.229 1.2012 +435.241 0.4004 +436.243 3.3033 +437.251 1.001 +438.26 0.2002 +447.25 0.1001 +448.241 2.002 +448.351 0.1001 +449.259 1.001 +450.264 0.2002 +451.255 0.7007 +452.271 0.6006 +453.273 0.1001 +462.26 1.001 +463.257 0.2002 +464.274 23.32332 +464.427 0.1001 +465.276 6.60661 +465.398 0.1001 +466.277 0.5005 +479.286 2.8028 +480.293 0.9009 +481.3 68.56857 +481.484 0.1001 +481.561 0.1001 +482.303 16.91692 +482.431 0.1001 +483.306 0.6006 + +# SampleName = Tetrahydropapaveroline +# InChI = InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +# InChIKey = ABXZOXDTHTTZJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740240000257 +# MSLevel = MS2 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011000001110000100110011111010000011110011111101111011111011111000000000000000000000000000 +115.053 0.9009 +123.043 24.82482 +124.047 1.1011 +131.047 0.1001 +133.065 0.3003 +135.043 0.1001 +137.058 2.4024 +138.062 0.1001 +143.048 12.41241 +144.051 0.8008 +147.044 0.3003 +149.058 1.4014 +152.068 0.4004 +161.059 47.44745 +162.062 4.9049 +163.066 0.1001 +164.069 91.99199 +165.073 6.70671 +166.074 0.2002 +178.085 0.2002 +179.086 0.1001 +197.091 0.1001 +207.079 1.5015 +208.078 0.1001 +210.068 0.3003 +211.072 0.1001 +213.083 0.1001 +217.062 0.1001 +218.067 0.1001 +225.088 4.004 +226.088 0.4004 +235.073 4.2042 +236.077 0.3003 +238.062 0.1001 +241.079 0.1001 +242.054 1.1011 +242.124 0.1001 +243.088 1.4014 +253.083 12.01201 +253.179 0.2002 +254.088 1.3013 +256.07 1.001 +257.078 0.1001 +259.093 0.6006 +269.078 0.3003 +270.105 0.4004 +271.094 100 +271.276 0.2002 +272.097 12.31231 +272.191 0.1001 +273.104 0.3003 +288.12 63.46346 +288.255 0.1001 +289.123 9.50951 +290.129 0.4004 + +# SampleName = Tetrahydropapaveroline +# InChI = InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +# InChIKey = ABXZOXDTHTTZJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2740240000257 +# MSLevel = MS2 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011000001110000100110011111010000011110011111101111011111011111000000000000000000000000000 +115.053 2.9029 +116.058 0.2002 +119.048 0.3003 +123.043 55.75576 +124.046 3.3033 +131.048 0.7007 +133.064 1.6016 +135.042 0.3003 +137.059 5.4054 +138.062 0.1001 +143.048 37.73774 +143.129 0.1001 +144.052 3.1031 +145.06 0.1001 +146.059 0.1001 +147.044 0.6006 +148.061 0.2002 +149.056 2.7027 +150.056 0.1001 +152.069 0.4004 +155.081 0.1001 +160.054 0.2002 +161.059 62.66266 +161.14 0.2002 +162.063 7.30731 +163.068 0.2002 +163.952 0.1001 +164.069 100 +164.175 0.1001 +165.072 6.30631 +166.075 0.3003 +169.101 0.1001 +178.078 0.3003 +179.084 2.002 +180.086 0.1001 +183.078 0.2002 +189.065 0.2002 +190.067 0.1001 +195.078 0.1001 +197.06 0.2002 +197.095 0.4004 +201.084 0.2002 +206.07 0.1001 +207.078 7.30731 +208.082 0.8008 +209.059 0.1001 +210.065 2.002 +211.071 0.4004 +213.088 0.4004 +214.06 0.2002 +215.1 0.1001 +217.063 0.6006 +218.074 0.2002 +223.075 0.3003 +224.077 0.2002 +225.088 12.51251 +226.091 1.4014 +227.072 0.1001 +234.068 0.2002 +235.072 9.80981 +236.076 1.001 +238.058 0.9009 +239.066 0.1001 +241.084 0.2002 +242.054 3.4034 +243.068 0.8008 +243.095 0.5005 +251.065 0.3003 +252.077 0.1001 +253.083 18.11812 +254.086 2.5025 +256.07 4.9049 +257.075 0.4004 +259.095 0.4004 +269.076 0.7007 +270.085 0.3003 +271.093 31.53153 +272.097 3.9039 +273.103 0.1001 +288.12 5.80581 +288.236 0.1001 +289.125 0.5005 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 +# InChIKey = VMWNQDUVQKEIOC-CYBMUJFWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747840000034 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +189.068 0.2002 +190.076 0.2002 +191.083 5.4054 +192.086 0.6006 +200.06 0.1001 +201.067 0.3003 +202.073 0.1001 +207.078 0.5005 +208.082 0.1001 +218.07 0.2002 +219.078 40.34034 +220.081 6.10611 +221.085 0.3003 +225.088 0.2002 +236.077 0.1001 +236.923 0.1001 +237.088 100 +238.092 13.71371 +239.096 0.7007 +268.13 14.51451 +269.133 2.4024 +270.136 0.1001 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +123.049 0.1001 +136.061 0.7007 +232.08 3.4034 +233.084 0.2002 +250.09 0.3003 +335.072 0.1001 +348.064 0.6006 +410.022 0.1001 +428.032 8.40841 +429.036 0.7007 +444.083 0.4004 +524.053 24.72472 +525.056 4.2042 +525.184 0.1001 +526.055 0.6006 +529.053 0.3003 +542.063 45.84584 +542.35 0.1001 +543.065 6.80681 +544.071 1.001 +544.2 0.1001 +663.618 0.1001 +663.903 0.1001 +664.11 100 +664.294 0.2002 +664.498 0.3003 +664.691 0.2002 +664.895 0.1001 +665.112 22.72272 +665.264 0.1001 +665.433 0.1001 +665.659 0.1001 +666.114 3.7037 +667.118 0.3003 +933.017 0.1001 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.279896 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +119.034 0.9009 +136.06 100 +137.062 5.50551 +138.064 0.1001 +268.101 3.9039 +269.103 0.4004 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2799719999921 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +103.052 0.6006 +119.046 0.4004 +120.055 0.1001 +121.064 100 +122.067 8.70871 + +# SampleName = D-(-)-alpha-Phenylglycine +# InChI = InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) +# InChIKey = ZGUNAGUHMKGQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100001000101100101111011111000000000000000000000000000 +107.047 0.4004 +135.042 100 +136.046 7.20721 +137.048 0.1001 +152.069 1.6016 +153.072 0.1001 + +# SampleName = D-(-)-alpha-Phenylglycine +# InChI = InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) +# InChIKey = ZGUNAGUHMKGQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745279999822 +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100001000101100101111011111000000000000000000000000000 +107.046 1.4014 +108.058 0.1001 +135.043 100 +136.046 8.20821 +152.066 0.1001 + +# SampleName = BERGAPTEN +# InChI = InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +# InChIKey = BGEBZHIAGXMEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747359999994 +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +115.052 0.7007 +117.067 0.1001 +118.041 0.8008 +130.038 0.2002 +131.048 1.7017 +132.052 0.1001 +133.063 0.3003 +143.047 0.4004 +145.03 0.2002 +145.06 0.3003 +146.035 3.4034 +147.039 0.3003 +156.019 0.4004 +158.034 0.8008 +159.038 0.1001 +161.057 1.3013 +162.058 0.1001 +171.042 0.1001 +173.057 1.2012 +174.029 23.32332 +175.033 2.002 +176.035 0.1001 +178.023 0.3003 +189.053 0.2002 +201.892 0.1001 +202.024 100 +203.027 10.81081 +204.029 0.5005 +217.047 12.41241 +218.05 1.4014 + +# SampleName = Xanthotoxin +# InChI = InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 +# InChIKey = QXKHYNVANLEOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747359999994 +# MSLevel = MS2 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +115.053 0.8016 +117.069 0.1002 +118.04 0.3006 +129.032 0.1002 +130.04 0.3006 +131.048 1.002 +133.063 0.3006 +143.049 0.4008 +145.063 0.7014 +146.035 1.2024 +147.04 0.1002 +157.027 1.002 +158.035 1.70341 +159.04 0.2004 +161.058 18.03607 +162.061 1.50301 +171.043 0.1002 +173.057 4.20842 +174.029 12.92585 +175.033 1.1022 +185.021 7.21443 +186.025 0.8016 +189.053 8.51703 +190.056 0.8016 +201.017 0.2004 +201.912 0.1002 +202.024 78.45691 +202.253 0.1002 +203.027 7.81563 +204.029 0.4008 +216.039 0.1002 +216.893 0.1002 +217.047 100 +218.05 10.72144 +219.053 0.6012 + +# SampleName = Xanthotoxin +# InChI = InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 +# InChIKey = QXKHYNVANLEOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747359999994 +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +115.053 1.5015 +116.058 0.2002 +117.067 0.2002 +118.041 1.9019 +119.043 0.1001 +129.032 0.8008 +130.04 0.7007 +131.048 3.8038 +132.052 0.4004 +133.063 0.5005 +143.048 0.5005 +144.055 0.2002 +145.028 2.4024 +146.035 8.20821 +147.039 0.7007 +157.027 3.003 +158.035 2.8028 +159.04 0.3003 +161.058 35.53553 +162.061 3.3033 +163.064 0.1001 +171.042 0.2002 +172.049 0.1001 +173.056 2.002 +174.029 67.46747 +175.033 6.00601 +176.035 0.2002 +185.021 5.80581 +186.026 0.7007 +189.053 6.10611 +190.056 0.6006 +201.017 0.2002 +201.886 0.1001 +202.024 100 +202.332 0.1001 +203.027 10.71071 +204.029 0.6006 +217.047 20.72072 +218.05 2.4024 +219.054 0.1001 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2781560000408 +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +117.032 0.2002 +134.032 0.1001 +135.043 3.4034 +136.048 0.3003 +145.027 5.50551 +146.03 0.3003 +163.038 100 +163.235 0.1001 +163.281 0.1001 +163.334 0.1001 +164.041 8.10811 +165.04 0.1001 +180.041 0.1001 +181.049 0.8008 +337.089 1.7017 +338.093 0.1001 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +229.046 0.2002 +257.041 0.2002 +274.042 0.1001 +285.035 0.1001 +302.035 0.2002 +302.719 0.1001 +302.835 0.1001 +303.046 100 +303.416 0.1001 +304.049 12.21221 +305.052 0.4004 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +137.022 0.1001 +153.017 0.1001 +165.017 0.2002 +201.054 0.1001 +229.047 1.1011 +230.049 0.1001 +247.057 0.5005 +257.041 1.2012 +258.044 0.1001 +274.041 0.4004 +275.051 0.2002 +285.036 0.9009 +286.042 0.1001 +302.035 0.2002 +302.759 0.1001 +302.838 0.1001 +302.895 0.1001 +303.046 100 +303.577 0.1001 +303.663 0.1001 +304.05 12.01201 +305.051 0.5005 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2786599999972 +# MSLevel = MS2 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +121.028 0.1001 +137.022 1.1011 +149.022 0.3003 +153.017 2.1021 +154.021 0.1001 +161.059 0.1001 +163.038 0.2002 +165.016 1.7017 +166.022 0.2002 +183.029 0.5005 +187.036 0.1001 +195.026 0.3003 +201.051 1.001 +202.055 0.1001 +205.045 0.2002 +207.027 0.1001 +211.036 0.1001 +213.051 0.2002 +215.03 0.2002 +219.054 0.7007 +228.04 0.3003 +229.046 7.90791 +230.05 0.8008 +233.037 0.2002 +239.029 0.3003 +245.045 0.1001 +246.049 0.1001 +247.056 2.2022 +248.059 0.2002 +257.041 7.20721 +258.044 0.9009 +267.019 0.1001 +274.043 2.002 +275.049 1.001 +285.036 3.8038 +286.038 0.7007 +302.763 0.1001 +303.046 100 +303.423 0.1001 +303.633 0.1001 +304.049 12.11211 +304.157 0.1001 +305.05 0.4004 + +# SampleName = Phlorizin +# InChI = InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = IOUVKUPGCMBWBT-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2729679999384 +# MSLevel = MS2 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +127.035 0.3003 +149.057 0.4004 +151.036 0.1001 +169.047 1.6016 +173.054 0.1001 +191.067 0.2002 +211.059 0.3003 +215.067 0.4004 +233.079 0.1001 +235.056 0.4004 +239.07 0.1001 +257.076 0.5005 +259.058 0.1001 +274.896 0.1001 +275.087 100 +275.184 0.1001 +275.411 0.1001 +275.509 0.1001 +276.091 13.61361 +276.2 0.1001 +277.084 0.7007 +281.075 0.1001 +287.088 1.2012 +288.089 0.2002 +299.086 3.4034 +300.089 0.5005 +311.084 0.1001 +315.08 0.1001 +317.096 12.31231 +318.101 2.002 +341.096 6.80681 +342.101 1.2012 +353.095 2.002 +354.101 0.4004 +365.096 0.8008 +366.098 0.2002 +371.107 0.8008 +372.112 0.1001 +383.107 3.3033 +384.108 0.6006 +401.117 2.002 +402.121 0.2002 +419.129 3.6036 +420.133 0.5005 +436.236 1.1011 +437.136 2.9029 +437.243 0.2002 +438.14 0.5005 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2745919999875 +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +103.052 0.7007 +117.055 0.2002 +118.063 1.7017 +119.071 0.8008 +119.995 0.1001 +120.079 100 +121.082 8.40841 +122.085 0.1001 +131.048 1.2012 +149.057 0.2002 +166.084 0.3003 + +# SampleName = 5-Hydroxytryptophan +# InChI = InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) +# InChIKey = LDCYZAJDBXYCGN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2782439999628 +# MSLevel = MS2 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001110000000111011100010000010100111010101110111111011111000000000000000000000000000 +41.038 0.322 +43.018 0.37414 +55.062 0.28825 +57.062 1.46883 +59.044 0.31278 +69.062 0.50907 +71.092 0.57032 +73.035 0.43545 +74.023 0.93818 +81.067 0.30052 +91.056 0.83411 +95.094 0.50907 +105.081 0.41705 +106.066 0.89541 +109.109 0.54611 +115.048 0.65327 +116.05 0.36801 +117.062 0.89541 +119.103 0.27295 +121.022 0.76971 +121.054 0.43545 +131.053 1.35858 +132.082 4.24111 +133.092 1.45028 +134.06 23.85368 +135.072 0.83411 +137.058 0.58269 +139.053 0.37718 +142.075 0.98145 +143.079 0.56414 +146.056 3.24472 +147.06 0.65327 +148.072 5.04482 +158.059 8.5729 +159.065 3.91911 +160.073 23.07573 +161.083 0.68676 +162.053 100 +163.053 2.37352 +175.085 6.33694 +175.135 0.65327 +176.074 0.99382 +186.055 10.17001 +203.174 0.34348 +204.066 34.05461 +205.075 1.52087 + +# SampleName = Phlorizin +# InChI = InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = IOUVKUPGCMBWBT-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2729679999384 +# MSLevel = MS2 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +107.047 1.1011 +127.039 0.9009 +131.044 0.1001 +139.036 0.1001 +145.048 0.2002 +149.059 2.2022 +150.06 0.1001 +151.038 0.6006 +169.048 13.11311 +170.051 0.8008 +173.059 1.1011 +174.062 0.1001 +181.045 0.2002 +187.081 0.1001 +191.066 0.8008 +192.068 0.1001 +193.05 0.4004 +205.043 0.1001 +207.06 0.2002 +211.058 1.5015 +212.062 0.2002 +213.046 0.1001 +215.066 2.1021 +216.07 0.2002 +217.046 0.2002 +233.078 0.7007 +234.08 0.1001 +235.056 3.2032 +236.062 0.4004 +239.067 0.3003 +245.038 0.2002 +247.057 0.2002 +257.082 1.5015 +258.082 0.2002 +259.058 0.8008 +265.066 0.1001 +269.091 0.1001 +274.857 0.1001 +275.088 100 +275.366 0.1001 +275.516 0.1001 +276.09 12.71271 +277.07 1.6016 +278.066 0.2002 +281.075 0.4004 +287.087 4.8048 +288.094 0.6006 +293.095 0.1001 +295.077 0.7007 +296.082 0.2002 +299.087 5.2052 +300.091 0.8008 +301.091 0.1001 +311.088 0.4004 +313.102 0.1001 +315.081 0.1001 +317.097 12.41241 +318.1 2.1021 +319.113 0.1001 +323.086 0.3003 +324.087 0.1001 +335.088 0.1001 +339.082 0.1001 +341.097 9.80981 +342.099 1.8018 +347.097 0.1001 +353.098 7.30731 +354.099 1.3013 +355.118 0.3003 +365.097 2.4024 +366.099 0.5005 +371.109 0.7007 +372.133 0.1001 +383.107 3.5035 +384.112 0.7007 +390.22 0.1001 +401.117 1.5015 +402.128 0.2002 +409.227 0.1001 +419.132 0.9009 +420.131 0.1001 +436.233 2.1021 +437.16 0.1001 +437.237 0.6006 + +# SampleName = Bicuculline +# InChI = InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 +# InChIKey = IYGYMKDQCDOMRE-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2732640000481 +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111010100000000011010011111101011111111111111000000000000000000000000000 +190.084 0.8008 +249.051 0.2002 +277.046 0.5005 +279.06 0.1001 +289.046 0.1001 +295.054 0.1001 +307.056 8.60861 +308.06 1.2012 +319.056 1.1011 +320.059 0.1001 +325.067 1.1011 +326.071 0.2002 +337.068 0.5005 +350.098 0.2002 +367.822 0.1001 +368.109 100 +368.486 0.1001 +369.112 16.41642 +370.115 0.8008 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2802439999577 +# MSLevel = MS2 +# NumPeaks = 175 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +103.223 0.1001 +105.067 0.1001 +107.048 2.8028 +108.05 0.1001 +110.032 0.1001 +115.054 3.7037 +116.075 0.1001 +117.031 0.1001 +117.065 0.9009 +117.078 0.1001 +117.934 0.1001 +119.048 4.2042 +120.036 0.1001 +120.057 12.01201 +121.029 6.70671 +121.063 0.5005 +122.027 0.2002 +123.044 5.4054 +124.01 0.1001 +124.055 0.2002 +126.042 0.1001 +126.787 0.1001 +127.053 1.5015 +128.061 1.8018 +129.068 3.1031 +129.116 0.1001 +130.076 0.8008 +131.048 2.8028 +131.087 1.9019 +131.927 0.1001 +132.055 0.9009 +132.086 0.4004 +133.065 0.9009 +134.036 0.1001 +134.065 0.3003 +134.436 0.1001 +135.043 36.13613 +136.05 17.01702 +137.02 0.6006 +137.042 0.1001 +137.057 1.1011 +139.055 1.5015 +139.729 0.1001 +140.058 0.5005 +141.069 14.11411 +142.072 1.2012 +143.064 0.1001 +144.055 4.1041 +144.111 0.3003 +145.064 10.11011 +145.079 0.1001 +145.096 0.3003 +145.923 0.1001 +146.074 0.9009 +146.923 0.1001 +146.956 0.1001 +147.045 2.7027 +147.651 0.1001 +148.049 0.1001 +150.065 0.1001 +151.057 0.5005 +152.061 4.3043 +152.918 0.1001 +153.069 22.52252 +154.075 7.70771 +155.084 20.82082 +155.122 0.1001 +156.088 1.5015 +156.741 0.1001 +156.948 0.1001 +157.064 6.60661 +158.073 2.9029 +159.078 5.2052 +159.097 0.2002 +160.052 2.8028 +161.023 0.1001 +161.06 2.3023 +163.05 0.7007 +163.582 0.1001 +163.934 0.1001 +163.98 0.1001 +164.065 1.001 +164.925 0.1001 +164.971 0.1001 +165.069 100 +165.15 0.4004 +165.186 0.3003 +165.21 0.1001 +165.248 0.1001 +165.748 0.1001 +166.071 14.61461 +167.067 0.6006 +168.054 9.40941 +168.986 0.1001 +169.063 4.5045 +170.07 0.7007 +171.044 1.3013 +171.077 0.6006 +172.044 0.5005 +172.086 0.4004 +173.061 3.2032 +173.091 0.1001 +174.056 0.1001 +174.09 0.2002 +175.045 0.1001 +176.064 0.1001 +177.951 0.1001 +179.047 0.1001 +181.063 13.61361 +182.071 9.70971 +182.14 0.2002 +183.079 27.02703 +184.083 4.7047 +184.105 0.1001 +185.059 1.3013 +185.132 0.1001 +186.066 2.1021 +187.071 2.8028 +188.081 0.2002 +188.101 0.2002 +192.055 0.7007 +192.463 0.1001 +193.064 10.21021 +194.068 5.2052 +194.139 0.1001 +195.074 1.5015 +196.047 1.001 +197.057 2.1021 +197.093 0.1001 +198.062 0.9009 +199.074 6.10611 +200.079 1.001 +201.086 2.1021 +202.092 0.1001 +209.055 1.4014 +210.065 9.80981 +210.096 0.1001 +210.152 0.2002 +210.869 0.1001 +211.074 19.71972 +211.149 0.1001 +211.281 0.1001 +211.314 0.1001 +212.08 7.10711 +212.164 0.1001 +213.055 3.4034 +214.06 3.003 +215.069 0.1001 +219.049 0.1001 +226.057 0.3003 +227.068 4.3043 +227.092 0.1001 +227.17 0.1001 +228.075 4.9049 +228.141 0.1001 +229.083 6.40641 +230.086 0.8008 +230.93 0.1001 +231.093 0.3003 +240.057 0.1001 +241.572 0.1001 +252.355 0.1001 +256.936 0.1001 +263.904 0.1001 +276.579 0.1001 +290.046 0.1001 +313.102 0.1001 +357.678 0.1001 +370.852 0.1001 +385.85 0.1001 +424.196 0.1001 +491.078 0.1001 +535.609 0.1001 +565.663 0.2002 +573.603 0.1001 + +# SampleName = Amentoflavone +# InChI = InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +# InChIKey = YUSWMAULDXZHPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2727760000362 +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000001000011100010000110110011110001010100101001111000000000000000000000000000 +335.048 0.1002 +377.061 0.4008 +387.08 0.2004 +403.042 0.9018 +421.052 0.2004 +497.081 0.1002 +538.613 0.1002 +538.764 0.1002 +538.881 0.1002 +539.09 100 +539.332 0.1002 +539.437 0.1002 +539.513 0.2004 +539.639 0.1002 +539.818 0.1002 +539.928 0.1002 +540.093 28.15631 +540.349 0.1002 +540.482 0.1002 +540.712 0.1002 +541.097 2.80561 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 +# InChIKey = VMWNQDUVQKEIOC-CYBMUJFWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1007.2747840000034 +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +191.083 0.7007 +207.079 0.2002 +219.078 18.41842 +220.082 2.5025 +221.084 0.1001 +225.088 0.3003 +236.076 0.1001 +237.088 84.98498 +238.092 10.51051 +239.096 0.6006 +267.118 0.3003 +267.934 0.1001 +268.13 100 +269.134 14.51451 +270.136 0.8008 + +# SampleName = ACETANILIDE +# InChI = InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) +# InChIKey = FZERHIULMFGESH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.13790800000629 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010100001010000001000000101000100001000001000001110111111000000000000000000000000000 +40.6 0.348837 +74.7 0.232558 +92.3 100 +100.9 1.046512 +118 1.976744 +134 79.186047 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246400001024 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +91.3 0.120734 +92.2 100 +108.4 0.017668 +135 0.020613 +135.9 12.556318 + +# SampleName = a-Aminoisobutyrate +# InChI = InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +# InChIKey = FUOOLUPWFVMBKG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +56.2 1.172333 +102.1 100 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +45.6 2.597403 +45.9 14.285714 +82.4 3.030303 +128.2 100 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -115.3582960000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +41.3 2.394294 +59.1 1.018849 +67.9 0.356597 +69.2 0.458482 +70 2.801834 +71 8.099847 +71.8 0.662252 +78.9 2.241467 +83.2 0.764137 +83.4 0.764137 +85.3 0.815079 +86.3 0.458482 +88.2 28.680591 +94.1 0.356597 +95 7.386653 +96.3 7.845135 +96.9 2.190525 +97.9 2.08864 +109.2 0.713194 +110.2 0.662252 +112 7.386653 +113.3 2.139582 +114 12.379012 +115.3 15.129903 +116.1 0.20377 +124.4 0.866021 +125.1 2.699949 +129.2 0.407539 +131 100 +131.9 27.152318 +137.1 0.254712 +138.4 0.866021 +139.4 0.356597 +141.5 1.782985 +149 0.560367 +152.8 0.152827 +156.2 5.807438 +158 0.458482 +163 0.254712 +167.5 0.20377 +173.3 1.528273 +185.3 4.075395 +193.6 0.101885 +216.8 0.254712 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.5 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +58.6 0.400246 +71.1 3.940887 +73.1 0.769704 +75.3 0.246305 +78.8 100 +85.3 0.523399 +97.3 10.46798 +99 0.708128 +101.4 0.061576 +115.3 19.673645 +116 0.123153 +128.9 2.03202 +133.8 21.736453 +140.8 0.307882 +151 0.954433 +162 2.185961 +170.8 1.323892 +171.5 0.554187 +172.5 15.240148 +188.2 0.492611 +193 0.400246 +195 4.187192 +197 0.153941 +206.3 48.029557 +207 0.800493 +208.7 3.263547 +210.8 0.369458 +230.6 2.339901 +231.2 0.33867 +231.9 1.169951 +250.3 2.986453 +266 12.038177 +346.1 2.062808 +346.7 0.277094 +357.9 0.431034 +372.3 0.123153 +382.5 4.402709 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21611600001074 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +41.9 3.99361 +54.9 0.425985 +58.2 7.082002 +70 39.456869 +70.8 11.821086 +71.9 11.767838 +72.5 0.692226 +85 1.490948 +86.3 0.745474 +87.4 1.916933 +95.3 22.364217 +96.1 1.916933 +96.4 0.266241 +99 1.171459 +113.3 63.684771 +114 100 +131 17.518637 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +44.6 0.626959 +56 1.358412 +60 0.522466 +102.1 100 + +# SampleName = ACETIC ACID +# InChI = InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) +# InChIKey = QTBSBXVTEAMEQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -13.853367999999477 +# MSLevel = MS2 +# IonizedPrecursorMass = 59 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100000000000000100101100010000000000000000000000000000 +32.2 0.14839 +41.1 0.1045 +56.9 0.01881 +57.8 0.07315 +59.1 100 +60.6 0.00418 + +# SampleName = 1-Aminoethylphosphonate +# InChI = InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1 +# InChIKey = UIQSKEDQPSEGAU-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.90374599998279 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000000000010000001000100000100000000010101000110000000100000010100100001011110010000000000000000000000000000 +59.1 0.803506 +60.1 0.766983 +63.2 62.965668 +78.9 14.390066 +80 15.850986 +81.1 95.836377 +95.2 0.255661 +107.1 0.292184 +123.6 5.661066 +124.1 100 + +# SampleName = Azelaate +# InChI = InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) +# InChIKey = BDJRBEYXGGNYIS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.58299200001375 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +73.6 0.004933 +86.1 0.026311 +89 0.016445 +97.4 0.049334 +104.4 0.008222 +111.2 0.095379 +118.1 0.0148 +124.9 1.540865 +127.3 0.041112 +141.3 0.0148 +143.1 0.023023 +152.5 0.009867 +155.2 0.016445 +169.2 0.807433 +187.3 100 + +# SampleName = N-Acetylhistidine +# InChI = InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 +# InChIKey = KBOJOGQFRVVWBH-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -72.76521199997887 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110011000000010001011100001011111001000010000010100101010101100111111111011000000000000000000000000000 +40.2 0.307692 +41.8 1.74359 +58.1 15.076923 +59.2 1.897436 +66.1 0.564103 +67.2 2.410256 +69.8 0.512821 +71.9 2 +73.9 1.74359 +80.2 30.25641 +81.2 46.153846 +93 18.358974 +97.9 2.871795 +106.9 1.538462 +108.3 3.128205 +108.7 0.205128 +110.2 100 +118 0.923077 +136.1 0.974359 +137.2 3.692308 +154.2 2.923077 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -115.3582960000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +41 0.619718 +59.2 0.56338 +70.9 3.43662 +79.1 1.859155 +83.3 0.169014 +85.9 0.394366 +88.1 11.830986 +95.1 12.56338 +96 7.211268 +97.2 4.84507 +97.4 1.690141 +98.4 0.619718 +109.1 1.126761 +112.2 17.126761 +113 8.901408 +114.1 8.56338 +115.1 31.71831 +123.9 0.957746 +124.7 1.859155 +125 2.422535 +128.6 0.450704 +131 100 +131.9 80.901408 +132.9 0.901408 +137.5 0.225352 +137.9 1.464789 +139.1 1.802817 +140.9 1.521127 +141.5 0.338028 +148.1 0.507042 +149.1 2.422535 +153.1 0.56338 +154.9 0.56338 +156 26.591549 +156.6 2.535211 +162.7 0.732394 +165.9 1.126761 +166.5 1.352113 +167.2 1.352113 +169.1 0.28169 +173.1 24.112676 +173.8 0.619718 +183.4 0.676056 +185.1 10.028169 +192.8 0.338028 +197.2 0.450704 +200.5 0.56338 +200.8 0.112676 +209.5 1.802817 +210.2 5.295775 +211.4 14.873239 +227.1 4.957746 +228.1 0.28169 +229.2 10.140845 +244.8 0.225352 +253.5 2.647887 +261.2 0.394366 +271 2.140845 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246400001024 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +75.8 0.022963 +89.1 0.045927 +91.9 5.304553 +136 100 + +# SampleName = ADIPIC ACID +# InChI = InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) +# InChIKey = WNLRTRBMVRJNCN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001001011000100110000011000000110101000010000000000000000000000000000 +52.7 1.376147 +81.1 100 +83 84.40367 +100.8 44.036697 + +# SampleName = Azelaate +# InChI = InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) +# InChIKey = BDJRBEYXGGNYIS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.58299200001375 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +40.8 8.602151 +54 6.451613 +56.9 29.032258 +58.9 3.225806 +67.4 3.225806 +69.4 11.827957 +71.2 4.301075 +80.3 21.505376 +95.3 100 +97.3 25.806452 +122.8 9.677419 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +46.1 100 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.90374599998279 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +59.2 2.666667 +78.7 100 +79.8 1 +90.8 0.055556 +93.8 0.222222 +95 4.972222 +106.1 2.388889 +107 12.416667 +124 74.083333 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.952767999986463 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +47.1 7.13246 +58.8 0.436681 +85.9 1.455604 +90.9 100 + +# SampleName = 1-Aminoethylphosphonate +# InChI = InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1 +# InChIKey = UIQSKEDQPSEGAU-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.90374599998279 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000000000010000001000100000100000000010101000110000000100000010100100001011110010000000000000000000000000000 +62.9 87.291667 +79 100 +80 2.152778 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.952767999986463 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +47.1 43.939394 +91.1 100 + +# SampleName = N-Acetylmethionine +# InChI = InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +# InChIKey = XUYPXLNMDZIRQH-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.33827599998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001001000010101111010000000000001011100111110001001000010000001100000011010001111111110010000000000000000000000000000 +40.2 0.133333 +41.1 0.933333 +42.3 0.355556 +47.1 100 +56.5 0.8 +57.3 1.733333 +58.2 0.711111 +61 0.133333 +70 0.488889 +70.8 1.955556 +72.1 0.4 +81.7 0.444444 +84.2 43.822222 +98 10.577778 +100.1 3.555556 +111 0.177778 +112.2 10.311111 +114.4 1.066667 +131 0.311111 +141.9 8 +148.3 11.066667 +157.1 1.288889 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.952767999986463 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +46.8 100 +90.8 78.125 + +# SampleName = N-Acetylmethionine +# InChI = InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +# InChIKey = XUYPXLNMDZIRQH-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.33827599998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001001000010101111010000000000001011100111110001001000010000001100000011010001111111110010000000000000000000000000000 +41.3 0.648448 +46 0.648448 +47.1 100 +54.3 0.463177 +56.2 0.324224 +57.3 2.223252 +58.2 0.324224 +58.6 0.370542 +60.7 0.231589 +71 0.972673 +84.2 17.276517 +98.2 0.787402 +112.1 1.111626 +113.9 0.185271 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.90374599998279 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +59.2 1.21476 +62.7 0.6876 +77 0.18336 +77.8 0.52716 +79 100 +79.9 4.354802 +94.1 0.48132 +95 0.84804 +105.9 0.77928 +106.9 2.406601 +124.2 2.200321 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.93597200000136 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +42 0.783158 +58.2 9.397902 +58.9 0.050295 +66.8 0.021555 +78.7 0.193993 +80.2 14.44173 +81.1 29.264262 +93 1.336399 +95.4 0.064664 +107.8 0.423911 +110.1 100 +121.7 0.04311 +137.3 0.050295 + +# SampleName = Azelaate +# InChI = InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) +# InChIKey = BDJRBEYXGGNYIS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.58299200001375 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +57.5 0.168936 +69 0.099983 +71.4 0.027581 +78.7 0.020686 +81.1 0.020686 +83.1 0.155146 +85.9 0.027581 +86.1 0.048268 +88.8 0.031029 +95.3 0.051715 +97.2 5.630064 +107.5 0.013791 +108.9 0.017238 +111.1 0.599897 +123 2.372005 +125.1 100 +127.1 0.04482 +129 0.027581 +140.9 0.010343 +143 2.075504 +151.2 0.024134 +169.1 10.818824 +187.3 41.248061 + +# SampleName = ADIPIC ACID +# InChI = InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) +# InChIKey = WNLRTRBMVRJNCN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001001011000100110000011000000110101000010000000000000000000000000000 +82.9 2.539683 +89.8 0.566893 +101.1 3.877551 +126.9 3.219955 +145 100 + +# SampleName = 4-Acetylbutyrate +# InChI = InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) +# InChIKey = MGTZCLMLSSAXLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000100110100001001000001000100100000011000010110101100010000000000000000000000000000 +41.1 100 +57.3 95.874263 +58.9 3.143418 + +# SampleName = Azelaate +# InChI = InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) +# InChIKey = BDJRBEYXGGNYIS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.58299200001375 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +40.8 1.449275 +43.4 0.966184 +44.9 1.207729 +54.2 4.10628 +57.3 26.570048 +67.4 2.173913 +69 7.246377 +71.2 4.830918 +71.4 0.724638 +79 2.173913 +80.1 22.94686 +80.9 2.898551 +83.5 4.347826 +95.4 67.63285 +97 100 +104.7 1.449275 +115.8 0.724638 +120.8 1.449275 +123.3 66.183575 +125 24.879227 +128.8 0.724638 + +# SampleName = 1-Aminoethylphosphonate +# InChI = InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1 +# InChIKey = UIQSKEDQPSEGAU-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.90374599998279 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000000000010000001000100000100000000010101000110000000100000010100100001011110010000000000000000000000000000 +59 0.351014 +62.9 100 +74.8 0.234009 +78.9 54.017161 +80 23.517941 +81.1 13.377535 +107.3 0.390016 +108.2 0.078003 +124.1 2.145086 + +# SampleName = ADIPIC ACID +# InChI = InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) +# InChIKey = WNLRTRBMVRJNCN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001001011000100110000011000000110101000010000000000000000000000000000 +59.1 0.410256 +72.8 1.025641 +74.8 0.717949 +81.2 9.641026 +83.3 91.487179 +99 1.74359 +101 100 +126.9 10.666667 +145 25.230769 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.91321200000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +41 1.640625 +41.3 1.875 +59.1 2.03125 +59.8 0.390625 +61.3 0.3125 +65 2.03125 +66.3 5.78125 +66.9 2.109375 +82.1 1.5625 +90.1 1.796875 +92 44.0625 +93.3 0.625 +94.1 3.4375 +95 1.5625 +96.9 0.546875 +106.1 10.625 +106.8 13.046875 +108.2 22.5 +110.9 0.390625 +117.7 0.546875 +119 60.3125 +119.8 38.59375 +124.3 1.40625 +124.9 7.734375 +133.1 37.734375 +133.8 0.390625 +134.8 20 +137.7 0.3125 +144.1 1.875 +149.1 35.859375 +150.2 100 +152 1.015625 +152.4 0.859375 +161.9 45.390625 +179.4 1.09375 +180.8 2.109375 +182 17.96875 +207.2 0.703125 +222.3 0.703125 +224.3 44.765625 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +100.8 0.113045 +102.1 100 + +# SampleName = N-Acetylhistidine +# InChI = InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 +# InChIKey = KBOJOGQFRVVWBH-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -72.76521199997887 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110011000000010001011100001011111001000010000010100101010101100111111111011000000000000000000000000000 +39.9 2.317291 +42 12.121212 +52.1 1.069519 +53.8 0.356506 +58.2 34.759358 +59.1 2.495544 +67.4 6.773619 +72.3 2.85205 +74.1 4.099822 +80.2 100 +81.2 83.778966 +93 21.033868 +97.8 1.782531 +107.7 2.139037 +110 48.306595 +136.9 2.495544 + +# SampleName = 1-Aminocyclopropane-1-carboxylate +# InChI = InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) +# InChIKey = PAJPWUMXBYXFCZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000001000000000001000000000000000001000001100010000000010000001100000100011001000010100000100000001101100111111010011000000000000000000000000000 +53.9 0.175593 +55.8 0.351185 +99.6 15.276558 +100.1 100 + +# SampleName = 4-Acetylbutyrate +# InChI = InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) +# InChIKey = MGTZCLMLSSAXLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000100110100001001000001000100100000011000010110101100010000000000000000000000000000 +41 1.472272 +57 81.956486 +59.1 100 +68.9 1.226894 +70.9 9.242598 +81.4 0.163586 +82.9 1.406838 +85.1 25.028628 +111.2 8.40831 +128.5 1.325045 +129.1 33.682316 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.1663080000078 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +41.2 0.415656 +42.3 0.935227 +54.3 1.143055 +58.3 15.171458 +59.2 0.138552 +67.3 0.242466 +83 9.248355 +85.5 7.170073 +93.2 0.484932 +94.9 0.103914 +100 2.009006 +109.6 0.069276 +111 0.554209 +112.1 3.567717 +113.4 1.212331 +113.8 0.484932 +125 0.658123 +126.7 0.658123 +128.9 3.810184 +130.9 100 +172.8 0.207828 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.76702600003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +79.3 41.344538 +97.1 100 +114.9 5.378151 +132.9 0.504202 +134 45.546218 +139.1 4.369748 +150.8 7.563025 +162.2 1.512605 +188.2 4.705882 +193.1 3.193277 +193.5 3.193277 +205.9 6.05042 +211.2 4.201681 +228.9 0.504202 +232 7.226891 +232.7 1.008403 +250.4 12.941176 +266.1 11.260504 +346.4 6.722689 +399.8 0.672269 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +41 11.532385 +58.8 0.434439 +67 3.554502 +79.1 0.592417 +85.1 100 +111.3 8.649289 +128.9 1.066351 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.1663080000078 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +41.3 13.636364 +42.2 30.681818 +53.9 12.5 +56 1.136364 +58.4 100 +83.3 29.545455 +85 3.409091 +92.8 2.272727 +113.1 5.113636 +113.8 2.272727 +125 3.409091 +130.9 87.5 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.76702600003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +97.1 1.248266 +229.3 0.242718 +245.1 0.104022 +266 0.208044 +273.4 0.138696 +278.4 0.208044 +295.7 0.138696 +346.3 0.138696 +364.3 1.941748 +418.4 0.17337 +444.2 1.907074 +462.4 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.72122400000035 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +26.2 0.186606 +41.2 0.165872 +130.7 0.829359 +131.3 2.218536 +131.9 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.72122400000035 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +26.1 6.792453 +40.1 6.037736 +41.1 11.698113 +130.8 20 +132.1 100 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.90374599998279 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +59.2 0.577357 +60.2 0.243572 +78.8 0.857014 +93.1 0.054127 +93.9 0.099233 +95.1 0.144339 +106.6 0.081191 +107 0.180424 +123.2 0.07217 +124 100 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.1663080000078 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +41.2 0.061599 +58.2 1.564617 +70.2 0.036959 +78.6 0.036959 +82.9 1.084144 +85.1 6.369348 +92.7 0.073919 +97.1 0.209437 +99.8 0.307996 +100.3 0.332635 +111.2 0.66527 +112 3.092275 +113.2 0.307996 +114.5 0.061599 +125.1 0.172478 +127.2 0.418874 +129 11.666872 +131 100 +137 0.209437 +154.8 0.110878 +173.2 9.178268 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.72122400000035 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +89.1 0.009076 +114.7 0.009076 +131 0.114956 +131.9 100 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.76702600003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +228.7 0.161649 +267.4 0.080824 +272.3 0.060618 +278 0.161649 +279.4 0.141443 +305.5 0.202061 +402.5 0.181855 +426 0.080824 +462.4 100 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +58.3 10.56701 +82.1 1.26523 +84.3 0.257732 +85.2 0.093721 +85.9 0.187441 +88.3 7.310216 +112.4 0.374883 +127.9 8.926898 +129.3 0.656045 +130 100 + +# SampleName = 1-Aminoethylphosphonate +# InChI = InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1 +# InChIKey = UIQSKEDQPSEGAU-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.90374599998279 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000000000010000001000100000100000000010101000110000000100000010100100001011110010000000000000000000000000000 +58.8 0.123457 +59.8 0.194004 +62.6 0.029394 +63.2 0.182246 +79 0.05291 +79.2 0.029394 +80.9 1.187537 +90.9 0.023516 +93.5 0.041152 +123.2 0.094062 +124 100 + +# SampleName = N-Acetylmethionine +# InChI = InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +# InChIKey = XUYPXLNMDZIRQH-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.33827599998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001001000010101111010000000000001011100111110001001000010000001100000011010001111111110010000000000000000000000000000 +46.6 0.034697 +59.1 0.011566 +98.3 0.246733 +112.4 0.053973 +129.7 0.077104 +131 0.019276 +142.1 5.609314 +146.5 0.08867 +148.1 5.898454 +157.4 1.912179 +190.1 100 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.5 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +58.8 0.082402 +72.8 0.448636 +78.9 2.536166 +97 0.192272 +114.8 0.521882 +133.8 0.064091 +138.7 0.027467 +169 0.045779 +171.3 0.677532 +173.1 0.576817 +186.9 0.064091 +192.4 0.210584 +193.9 0.155649 +195.2 1.684673 +197.3 0.183117 +198.1 0.027467 +206 0.366233 +208.5 1.675517 +222.3 0.036623 +230.6 100 +230.9 41.759751 +250.5 0.164805 +266.2 0.091558 +338.5 0.064091 +346.2 0.787402 +358.2 0.027467 +382.6 7.059147 +383.8 0.302142 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.72122400000035 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +100 0.0089 +114.1 0.0089 +130.9 0.049841 +131.9 100 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.26727599998185 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +58 0.008998 +59.7 0.002454 +70.2 0.071987 +91.2 0.072805 +102.8 0.013906 +133.8 0.003272 +146.1 0.017179 +147.2 0.652787 +161.9 0.027813 +162.4 0.037629 +164.3 4.913902 +167.6 0.003272 +170 0.072805 +170.6 0.00409 +205 0.017997 +206.2 100 +224.1 0.00818 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.90374599998279 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +59 0.416266 +62.9 3.26609 +75.3 0.160102 +77.1 1.120717 +78.3 2.145373 +79.1 100 +80.2 2.689721 +93.6 0.160102 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.72122400000035 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +40.3 82.758621 +40.9 100 +50.2 17.241379 +131.3 20.689655 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246400001024 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +92.1 100 +108 0.465793 +108.5 0.232897 +136.1 25.03639 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.5 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +59.1 0.41269 +70.9 6.24194 +73.2 0.748001 +75.2 0.464277 +79 100 +81.3 0.206345 +85.4 0.799587 +86.9 0.206345 +89.1 0.128966 +91.6 0.077379 +97.2 7.402631 +98.9 0.541656 +107.1 0.773794 +115.3 5.33918 +118.9 0.361104 +129.1 0.748001 +132.7 0.670622 +133.6 10.317256 +134 62.961052 +134.8 1.753933 +139.2 0.386897 +145.9 0.41269 +147.9 0.232138 +151.3 0.41269 +159.3 0.206345 +160.1 0.619035 +162.2 12.174362 +163.2 0.41269 +188.1 0.361104 +195.3 0.335311 +206.4 3.972143 +266.3 2.037658 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -115.3582960000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +41.1 7.37798 +51.9 0.340522 +53.7 0.567537 +59.1 3.745743 +67 1.702611 +70 5.334847 +71 20.090806 +72 1.589103 +79.2 6.356413 +81 0.908059 +82.3 0.340522 +83 1.589103 +85.5 2.724177 +88.3 58.4563 +95.2 7.37798 +96.3 8.853575 +96.8 3.405221 +98.4 2.61067 +109 1.248581 +110.1 0.340522 +112.3 4.653802 +113.1 2.497162 +114.3 8.853575 +115.1 16.799092 +121.8 0.227015 +124.8 1.362089 +131 100 +132.1 9.761635 +141.4 0.567537 +156.2 1.135074 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246400001024 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +57.8 1.037344 +92.2 100 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246400001024 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +65.3 58.333333 +92 100 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.76702600003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +79.1 100 +92.6 0.607287 +97.2 89.878543 +115.1 5.263158 +134.1 82.793522 +139.1 6.072874 +151 7.287449 +161.1 0.607287 +162.1 3.643725 +166.6 0.404858 +176.5 0.404858 +188.2 4.453441 +192.9 1.417004 +206.3 2.631579 +250 3.238866 +266.1 1.417004 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +42.2 89.247312 +58.3 100 +87.7 2.150538 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.952767999986463 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +47.1 1.340283 +86.4 1.712584 +91 100 +141.7 0.967982 +145.5 0.372301 +177.9 1.116902 + +# SampleName = N-Acetylmethionine +# InChI = InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +# InChIKey = XUYPXLNMDZIRQH-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.33827599998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001001000010101111010000000000001011100111110001001000010000001100000011010001111111110010000000000000000000000000000 +41 0.648882 +42.3 1.730353 +45.2 0.288392 +46.1 1.369863 +47.1 100 +56.2 0.288392 +57.4 2.523432 +57.6 0.288392 +71.9 0.36049 +84 4.542177 + +# SampleName = 1-Aminoethylphosphonate +# InChI = InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1 +# InChIKey = UIQSKEDQPSEGAU-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.90374599998279 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000000000010000001000100000100000000010101000110000000100000010100100001011110010000000000000000000000000000 +63 94.52496 +74.8 0.536769 +78.8 100 +80.1 10.305958 +80.9 1.127214 +107 0.375738 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.91321200000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +59.1 0.176652 +80.8 0.044163 +92.2 0.529957 +93.1 0.073605 +106.7 0.191373 +108.1 0.412189 +118.9 0.515236 +119.4 0.633005 +125.1 0.161931 +133.2 0.397468 +134.9 0.883262 +140.7 0.14721 +142 0.368026 +150.1 9.509789 +151.6 0.073605 +162 7.066097 +163.9 0.073605 +179.6 0.103047 +181.3 0.500515 +182 1.545709 +206.3 0.088326 +222.3 0.176652 +224.2 100 + +# SampleName = N-Acetylmethionine +# InChI = InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +# InChIKey = XUYPXLNMDZIRQH-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.33827599998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001001000010101111010000000000001011100111110001001000010000001100000011010001111111110010000000000000000000000000000 +47.1 17.076503 +69.9 0.117096 +72.1 0.839188 +84.2 12.119438 +97.9 17.681499 +99.9 1.619828 +112.2 8.860265 +114 0.429352 +129.5 0.273224 +130.2 0.253708 +141.9 75.9758 +146 0.839188 +148 100 +151.8 0.039032 +157 7.123341 +190.2 31.596409 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21611600001074 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +41 7.089552 +42.2 100 +44.6 1.119403 +52.4 1.119403 +58.1 21.268657 +69.8 5.223881 +70.6 3.358209 +71.9 16.791045 +113.2 2.61194 + +# SampleName = 3-Amino-1,2,4-triazole +# InChI = InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2 +# InChIKey = KLSJWNVTNUYHDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.32012799998563 +# MSLevel = MS2 +# IonizedPrecursorMass = 83 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100000000000010001000001010110011000000000101000000000100000000000001110100000010101010000101000101100001010011001000000000000000000000000000 +58.8 0.047673 +83.2 100 + +# SampleName = 3-Amino-1,2,4-triazole +# InChI = InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2 +# InChIKey = KLSJWNVTNUYHDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.32012799998563 +# MSLevel = MS2 +# IonizedPrecursorMass = 83 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100000000000010001000001010110011000000000101000000000100000000000001110100000010101010000101000101100001010011001000000000000000000000000000 +40.4 40.186916 +41 100 +65.9 63.551402 + +# SampleName = 4-Acetylbutyrate +# InChI = InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) +# InChIKey = MGTZCLMLSSAXLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000100110100001001000001000100100000011000010110101100010000000000000000000000000000 +56.9 0.406163 +59.1 3.913222 +68.7 0.027338 +71.2 1.009549 +83.1 0.027338 +85.1 4.577142 +111.2 1.554354 +127.4 0.019527 +128.5 5.598407 +129 100 +147.4 0.013669 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.93597200000136 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +58.2 1.050109 +60.2 0.014825 +66.9 0.007413 +79.9 0.484285 +81.3 3.256572 +93.3 0.812908 +94.2 0.009883 +107.3 0.007413 +108 0.014825 +109.2 0.091421 +110.1 100 +122.3 0.032121 +135.9 0.019767 +136.1 0.007413 +137.1 0.051888 +152.2 5.334552 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +45.9 0.13659 +83 0.024104 +128.1 100 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +58 0.133882 +85.8 0.019126 +88.2 1.064678 +101.4 0.012751 +111.7 0.031877 +127.9 0.494087 +130.1 100 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +42.2 15.555556 +58 100 +59.1 1.904762 +80.1 2.539683 +82.3 3.809524 +87.9 9.52381 +128.1 11.111111 +129.9 14.920635 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.952767999986463 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +86.1 0.878477 +90.9 47.7306 +124.7 0.366032 +134.2 0.951684 +142 0.951684 +145.1 1.317716 +146 1.903367 +178.2 100 + +# SampleName = ADIPIC ACID +# InChI = InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) +# InChIKey = WNLRTRBMVRJNCN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001001011000100110000011000000110101000010000000000000000000000000000 +53.1 8.510638 +81.1 100 +83.3 29.787234 + +# SampleName = N-Acetylhistidine +# InChI = InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 +# InChIKey = KBOJOGQFRVVWBH-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -72.76521199997887 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110011000000010001011100001011111001000010000010100101010101100111111111011000000000000000000000000000 +58.4 2.979094 +59.3 1.393728 +66.6 0.10453 +67.3 0.783972 +70.1 0.10453 +72 0.365854 +73.8 0.365854 +80.1 3.15331 +81.2 11.515679 +83.6 0.052265 +93 6.097561 +98 2.944251 +106.9 1.062718 +108.1 1.289199 +109.4 0.714286 +110.1 100 +117.9 0.365854 +118.6 0.174216 +134.2 2.317073 +136 1.881533 +137.2 5.574913 +154.1 12.71777 +178 0.121951 +196.1 0.452962 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246400001024 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +40.4 0.173654 +50.4 0.421732 +63.8 0.198462 +65 6.871744 +66.2 1.041925 +74.9 0.669809 +90.2 0.967502 +91 0.421732 +92.2 100 + +# SampleName = PROPENOIC ACID +# InChI = InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H +# InChIKey = NIXOWILDQLNWCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -13.853367999999477 +# MSLevel = MS2 +# IonizedPrecursorMass = 71 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000000000001000000001000000000000000000000001001000000000000100000000000000110101000010000000000000000000000000000 +70.9 100 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +42.3 100 +58.1 38.235294 + +# SampleName = N-Acetylhistidine +# InChI = InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 +# InChIKey = KBOJOGQFRVVWBH-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -72.76521199997887 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110011000000010001011100001011111001000010000010100101010101100111111111011000000000000000000000000000 +58.8 1.621074 +67 0.8308 +73.8 0.202634 +80.9 0.749747 +93 1.661601 +98 2.228977 +107 0.607903 +108.4 0.243161 +110.1 100 +114.9 0.101317 +125.3 0.121581 +131.7 0.121581 +134 19.22999 +136.2 1.073961 +137 3.505572 +151.8 5.369807 +154 63.262411 +178.1 1.904762 +196.2 38.277609 + +# SampleName = ADIPIC ACID +# InChI = InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) +# InChIKey = WNLRTRBMVRJNCN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001001011000100110000011000000110101000010000000000000000000000000000 +36.7 7.407407 +53.8 25.925926 +81.1 100 +83.3 18.518519 + +# SampleName = 3-Amino-1,2,4-triazole +# InChI = InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2 +# InChIKey = KLSJWNVTNUYHDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.32012799998563 +# MSLevel = MS2 +# IonizedPrecursorMass = 83 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100000000000010001000001010110011000000000101000000000100000000000001110100000010101010000101000101100001010011001000000000000000000000000000 +41.3 3.22419 +55 0.217173 +65.8 0.534581 +66.7 0.183762 +83.2 100 + +# SampleName = Azelaate +# InChI = InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) +# InChIKey = BDJRBEYXGGNYIS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.58299200001375 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +44.7 0.057252 +55.1 0.09542 +57.1 4.599237 +58.7 0.267176 +66.9 0.057252 +68.9 1.374046 +71 0.725191 +78.9 0.248092 +80 1.793893 +81 0.458015 +82.6 0.09542 +83.1 2.59542 +85.9 0.09542 +89.2 0.09542 +95.3 5.400763 +97.1 56.851145 +105.4 0.09542 +106.7 0.133588 +109 0.209924 +111 0.362595 +116.2 0.171756 +117.1 0.133588 +120.8 0.209924 +123.1 43.187023 +125.1 100 +126.8 0.28626 +140.7 0.171756 +143.3 2.709924 +169.4 3.530534 +187 1.946565 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.93597200000136 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +40.3 17.465753 +42.1 59.246575 +45.4 0.513699 +52 3.253425 +54.2 2.226027 +58.2 55.650685 +65.9 1.883562 +67.2 2.226027 +79.1 2.568493 +80.1 100 +81.1 67.465753 +92.8 3.253425 +110.5 12.671233 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -115.3582960000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +59.1 0.066506 +103.1 0.133012 +114.2 0.049879 +115.2 0.108072 +130.9 0.041566 +131.7 0.083132 +132 0.166265 +156.7 0.099759 +158 0.091446 +158.7 0.016626 +173.2 0.099759 +185 0.049879 +206.2 0.049879 +206.9 0.191205 +209.9 0.182891 +211.4 0.108072 +226.9 0.382409 +227.5 0.191205 +229 0.349156 +229.2 0.374096 +245 0.099759 +253.1 0.28265 +254 0.191205 +256.3 0.157952 +256.8 0.249397 +271.3 20.209494 +274.9 0.016626 +289.3 100 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -115.3582960000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +59.2 0.769971 +71 0.224575 +95.2 2.983638 +96.2 0.866218 +96.8 0.994546 +98.3 0.128329 +100.9 0.160411 +103.3 0.320821 +110.2 0.096246 +112.2 3.561116 +112.8 1.860764 +113.9 1.924928 +115.3 13.634905 +124.1 0.577478 +125.1 0.513314 +131.2 7.025987 +131.9 30.253449 +132.8 0.834135 +139.1 1.090792 +141.5 0.320821 +142.3 0.096246 +156 10.426692 +156.6 1.732435 +157.3 0.641643 +166 0.384986 +173.4 19.634264 +184.4 0.256657 +185.3 1.443696 +197.5 0.320821 +199.7 0.160411 +200.3 0.994546 +206 0.288739 +207 3.079885 +209.4 1.732435 +210.1 13.602823 +211.1 15.848572 +211.3 8.982996 +221.1 0.288739 +227 26.852743 +227.6 8.950914 +228.5 0.8983 +229.3 6.737247 +235.2 0.096246 +245.1 0.705807 +253.1 11.453321 +253.5 4.619827 +254.7 0.128329 +271.3 100 +289.2 16.201476 + +# SampleName = L-ALANINE +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = QNAYBMKLOCPYGJ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +86.5 0.808081 +88.2 100 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.53183200001422 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +42.4 1.108647 +43.4 0.886918 +57.8 1.330377 +58.8 3.769401 +68.1 5.986696 +95.7 1.773836 +96.2 6.208426 +98.1 27.716186 +99.1 1.108647 +114.2 4.21286 +116.2 100 +124.3 0.443459 +141.8 15.299335 +159.7 0.886918 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.90374599998279 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +59 0.199203 +62.9 10.059761 +77 1.743028 +78.1 1.195219 +79 100 +79.9 0.996016 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246400001024 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +40.4 3.918228 +50 4.429302 +65 41.226576 +66.2 5.28109 +75 3.747871 +90.2 11.584327 +92.3 100 + +# SampleName = 1-Aminocyclopropane-1-carboxylate +# InChI = InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) +# InChIKey = PAJPWUMXBYXFCZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000001000000000001000000000000000001000001100010000000010000001100000100011001000010100000100000001101100111111010011000000000000000000000000000 +54 4.444444 +81.9 2.222222 +99.9 100 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +44.9 53.846154 +46 100 + +# SampleName = 3-Amino-1,2,4-triazole +# InChI = InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2 +# InChIKey = KLSJWNVTNUYHDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.32012799998563 +# MSLevel = MS2 +# IonizedPrecursorMass = 83 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100000000000010001000001010110011000000000101000000000100000000000001110100000010101010000101000101100001010011001000000000000000000000000000 +40.1 1.969697 +41.3 78.333333 +66.1 20.454545 +66.9 1.212121 +83.4 100 + +# SampleName = 4-Aminosalicylate +# InChI = InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) +# InChIKey = WUBBRNOQWQTFEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708400001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000010000000100000000000000010000000011001100010101000100011010101110101111011111000000000000000000000000000 +35.1 0.637394 +59.2 10.269122 +60.2 3.116147 +65.9 1.133144 +66.9 1.274788 +88.1 1.699717 +89.5 0.283286 +93.2 0.212465 +107.9 100 +116.4 0.708215 +133.8 0.354108 +136.8 1.062323 +152.1 38.385269 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +41.7 8 +101.9 100 + +# SampleName = ACETIC ACID +# InChI = InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) +# InChIKey = QTBSBXVTEAMEQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -13.853367999999477 +# MSLevel = MS2 +# IonizedPrecursorMass = 59 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100000000000000100101100010000000000000000000000000000 +32.4 2.039246 +39.5 0.076953 +41 2.039246 +41.9 2.193151 +43.7 0.115429 +56.2 0.808003 +57.1 0.692574 +58 2.30858 +59.2 100 +59.7 1.462101 + +# SampleName = 3-Amino-1,2,4-triazole +# InChI = InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2 +# InChIKey = KLSJWNVTNUYHDU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.32012799998563 +# MSLevel = MS2 +# IonizedPrecursorMass = 83 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100000000000010001000001010110011000000000101000000000100000000000001110100000010101010000101000101100001010011001000000000000000000000000000 +40 8.783784 +41.1 100 +66.3 46.621622 +66.7 1.013514 +82.9 15.878378 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -80.88737199997809 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +89.2 0.014616 +92.9 0.020097 +96.8 0.007308 +110.9 0.005481 +134.4 0.014616 +155.6 0.023751 +160.6 0.005481 +165.3 0.016443 +165.9 0.067598 +173.1 0.016443 +175.9 0.179044 +178.8 0.009135 +197.5 0.009135 +199.2 0.21193 +199.8 0.288664 +207 1.960354 +209.4 0.116927 +243.2 100 +244.1 0.650407 +294.9 0.003654 +312.3 0.014616 + +# SampleName = BUTANOIC ACID +# InChI = InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) +# InChIKey = FERIUCNNQQJTOY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000101100100001001000001000000100000001000000110101100010000000000000000000000000000 +42.2 0.00981 +43.1 0.063765 +57.9 0.017167 +84.9 0.007357 +87.1 100 +104.9 0.00981 + +# SampleName = (Aminomethyl)phosphonate +# InChI = InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) +# InChIKey = MGRVRXRGTBOSHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.253681999983769 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000110000000000000100001000001000000000000001000000000000101000000000010000101010100000100000000010101000111000001100000010100101011011010010000000000000000000000000000 +63 66.975309 +79 100 +80.3 0.823045 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.53183200001422 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +95.3 0.019501 +98.1 0.669527 +115.9 1.189548 +117.5 0.032501 +128.1 0.032501 +141.9 5.49922 +143.5 0.032501 +159.9 100 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -166.33124800000587 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +42.2 0.526316 +56.3 1.710526 +57.1 4.210526 +58 0.328947 +59.2 2.039474 +67.9 0.657895 +73.6 0.723684 +77.1 0.657895 +79.3 2.960526 +80.9 0.526316 +82.2 1.644737 +84.1 1.447368 +85.4 0.592105 +86.3 2.894737 +88.1 0.197368 +90.8 10 +92.9 0.657895 +95.9 0.657895 +97.2 2.105263 +99 0.789474 +103.4 0.921053 +110 0.263158 +112.8 0.460526 +114.4 18.026316 +118.4 1.118421 +126.7 0.723684 +129.9 100 +131 5.921053 +133.2 4.671053 +136.6 0.394737 +142.5 1.25 +143.8 4.802632 +148.1 1.052632 +149.9 0.921053 +153.1 1.315789 +169.9 0.592105 +170.4 0.921053 +180 0.526316 +194.6 0.263158 +205.7 0.328947 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -195.33993199996758 +# MSLevel = MS2 +# IonizedPrecursorMass = 421 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +41.9 8.783784 +55.3 2.702703 +57.7 2.027027 +72.8 4.72973 +78.9 12.837838 +82 10.810811 +91.8 4.054054 +93 8.108108 +94.4 3.378378 +94.9 4.054054 +95.8 27.027027 +97.2 12.162162 +100.2 5.405405 +104.1 6.081081 +104.7 4.72973 +107.3 2.702703 +110.4 100 +116.7 3.378378 +117.3 4.054054 +119.2 3.378378 +119.9 14.864865 +124.3 7.432432 +132.8 3.378378 +133.8 1.351351 +136.3 2.702703 +137.9 17.567568 +138.3 4.054054 +139.4 3.378378 +140 6.081081 +144.2 16.216216 +144.9 16.216216 +147.2 5.405405 +149.1 18.918919 +164 4.72973 +168.4 24.324324 +174.7 4.054054 +176.8 5.405405 +186 26.351351 +187.1 3.378378 +196.5 4.054054 +198.5 4.054054 +206.9 5.405405 +210.6 6.081081 +218.9 4.054054 +224.3 38.513514 +231.5 3.378378 +240.7 4.72973 +241 3.378378 +273.6 2.027027 + +# SampleName = ACETANILIDE +# InChI = InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) +# InChIKey = FZERHIULMFGESH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.13790800000629 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010100001010000001000000101000100001000001000001110111111000000000000000000000000000 +41 0.997151 +92 100 +107 0.712251 +134.1 1.709402 + +# SampleName = BUTANOIC ACID +# InChI = InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) +# InChIKey = FERIUCNNQQJTOY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000101100100001001000001000000100000001000000110101100010000000000000000000000000000 +41.2 17.647059 +44.2 17.647059 +57.8 8.823529 +87.4 100 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +40.8 1.177594 +70.6 0.318269 +78.9 0.063654 +85.3 100 +96.7 0.095481 +111.2 3.150859 +115.3 1.11394 +129 9.420751 +173.4 0.891152 + +# SampleName = Benzyl succinate +# InChI = InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1 +# InChIKey = GTOFKXZQQDSVFH-SECBINFHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.28286399998728 +# MSLevel = MS2 +# IonizedPrecursorMass = 207 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000000001001000011000100110001010001000110101001111000000000000000000000000000 +41.3 0.139373 +59.1 10.824623 +70.7 0.418118 +78.7 1.602787 +91.1 74.123113 +92.3 0.557491 +98.1 17.421603 +102.8 0.116144 +114.7 0.905923 +117.2 4.506388 +119.2 11.126597 +125 0.348432 +127.2 0.301974 +129.7 0.929152 +142.9 1.509872 +145.2 15.842044 +147 0.511034 +149.3 0.18583 +163.1 100 +189.1 2.485482 +192 0.116144 +205.1 0.18583 +207.3 3.832753 + +# SampleName = (Aminomethyl)phosphonate +# InChI = InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) +# InChIKey = MGRVRXRGTBOSHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.253681999983769 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000110000000000000100001000001000000000000001000000000000101000000000010000101010100000100000000010101000111000001100000010100101011011010010000000000000000000000000000 +62.9 58.113208 +76.6 0.188679 +78.9 100 +80 4.150943 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -94.16935200002285 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +58.8 1.629914 +60.1 1.05465 +65.5 0.671141 +65.9 7.766059 +77.7 0.958773 +78.9 10.5465 +90.1 2.588686 +91.3 0.575264 +104.7 3.355705 +106 31.160115 +116.5 0.479386 +117 13.614573 +117.5 1.150527 +119 1.05465 +132.1 100 +132.9 71.14094 +143.7 0.479386 +207.1 1.725791 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -166.33124800000587 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +43.8 1.245552 +55.2 1.423488 +55.7 1.067616 +57 6.58363 +59.2 2.846975 +67 1.067616 +67.8 1.779359 +73.8 2.491103 +77.1 1.957295 +78.9 9.608541 +81.2 1.245552 +82 4.626335 +84.2 4.982206 +85.3 2.669039 +86.2 4.448399 +91.1 11.3879 +92.9 1.245552 +96.6 2.135231 +99.1 1.601423 +103.5 1.245552 +114.1 16.014235 +114.9 2.669039 +127 2.135231 +130.1 100 +131 5.516014 +133 1.245552 +137 2.669039 +150.2 0.711744 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -195.33993199996758 +# MSLevel = MS2 +# IonizedPrecursorMass = 421 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +41.9 16.666667 +59.3 10.526316 +67.3 10.526316 +72.5 15.789474 +78.6 25.438596 +81.4 5.263158 +82.3 7.894737 +92.4 5.263158 +93 11.403509 +93.9 4.385965 +95.8 26.315789 +96.2 53.508772 +96.8 15.789474 +100.1 14.912281 +101.4 4.385965 +103.9 6.140351 +104.4 2.631579 +108.1 4.385965 +110.1 100 +115.7 7.894737 +120.1 11.403509 +122.8 3.508772 +137.9 12.280702 +144.1 8.77193 +145.1 12.280702 +146.3 6.140351 +148.5 3.508772 +148.9 7.017544 +168.1 10.526316 +186.2 10.526316 +198 2.631579 +224.2 10.526316 + +# SampleName = ACETANILIDE +# InChI = InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) +# InChIKey = FZERHIULMFGESH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.13790800000629 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010100001010000001000000101000100001000001000001110111111000000000000000000000000000 +41.6 17.5 +92.2 100 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -166.33124800000587 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +59.2 0.063497 +129.1 0.190491 +129.5 0.05556 +132.6 0.063497 +141 0.103183 +150.8 0.095246 +171.8 0.047623 +172.4 0.023811 +202.1 0.095246 +207.9 0.039686 +208.7 0.047623 +225.4 0.198428 +234.4 0.031749 +245.9 0.063497 +247.1 1.230256 +260.9 0.079371 +263.4 0.134931 +270.9 0.047623 +289.3 0.05556 +307.4 100 + +# SampleName = Acetylendicarboxylate +# InChI = InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8) +# InChIKey = YTIVTFGABIZHHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.967456000007815 +# MSLevel = MS2 +# IonizedPrecursorMass = 113 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +58.9 3.660131 +68.9 25.228758 +83.1 5.490196 +85.1 0.784314 +99.2 10.718954 +113 100 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -195.33993199996758 +# MSLevel = MS2 +# IonizedPrecursorMass = 421 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +178.6 0.401875 +179.2 1.205626 +216.4 0.401875 +259.7 0.334896 +301.1 0.133958 +310.2 0.401875 +325.8 0.669792 +331.2 0.401875 +334.6 0.200938 +361.1 1.071668 +363.5 0.535834 +377.3 1.473543 +407.5 0.200938 +421.5 100 + +# SampleName = 4-Aminosalicylate +# InChI = InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) +# InChIKey = WUBBRNOQWQTFEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708400001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000010000000100000000000000010000000011001100010101000100011010101110101111011111000000000000000000000000000 +35.1 10.10101 +40.1 36.363636 +59.3 33.333333 +59.7 7.070707 +66.1 100 +67 27.272727 +89.7 13.131313 +92.1 7.070707 +107.8 58.585859 + +# SampleName = N-a-t-Boc-asparagine +# InChI = InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1 +# InChIKey = FYYSQDHBALBGHX-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.64561200001276 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001010000000001110010100000010100011100001010001001000011000000111100010010110111111110010000000000000000000000000000 +58.8 0.839161 +79.3 0.223776 +95.2 0.167832 +97 20.223776 +113 18.573427 +129.9 0.195804 +132.7 0.167832 +138.8 0.587413 +149 0.167832 +154.3 0.195804 +154.9 0.391608 +156.9 85.034965 +171.3 11.664336 +199.2 100 +231 97.93007 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +40.8 92.307692 +71.1 15.384615 +85.5 100 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.53183200001422 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +59.3 0.340909 +67.5 0.189394 +69.7 0.757576 +70.5 0.151515 +72.5 0.113636 +95.8 0.833333 +98.1 30.454545 +99.2 0.643939 +114 3.257576 +116.2 100 +117.9 0.454545 +124 0.719697 +126.9 0.151515 +141.9 75.492424 +160.1 48.901515 + +# SampleName = N-Acetylglucosamine 1-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 +# InChIKey = FZLJPEPAYPUMMR-FMDGEEDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.99172200003932 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000100000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +79.3 0.030993 +96.8 0.051656 +170.3 0.030993 +240.1 0.18596 +267.9 0.025828 +270.1 0.392582 +282.3 0.082649 +300.5 100 + +# SampleName = ACETANILIDE +# InChI = InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) +# InChIKey = FZERHIULMFGESH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.13790800000629 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010100001010000001000000101000100001000001000001110111111000000000000000000000000000 +41.3 3.370787 +65.3 2.247191 +92.2 100 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +58.9 0.142045 +85.2 25.023674 +111.3 3.90625 +115 0.828598 +127.7 0.142045 +129 100 +173.1 65.222538 + +# SampleName = 4-Aminosalicylate +# InChI = InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) +# InChIKey = WUBBRNOQWQTFEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708400001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000010000000100000000000000010000000011001100010101000100011010101110101111011111000000000000000000000000000 +34.9 0.451904 +59.1 3.808909 +59.7 0.936088 +88.4 0.613299 +91.9 0.87153 +108.2 2.356359 +136.7 0.225952 +152.1 100 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +41.1 11.881188 +67.1 1.386139 +70.8 3.168317 +85 100 +111 1.980198 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -135.36546800000337 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +142.7 0.07028 +145.3 1.702327 +156.3 0.20303 +216.3 100 + +# SampleName = 2-Amino-3-phosphonopropionate +# InChI = InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +# InChIKey = LBTABPSJONFLPO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.7329860000029385 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001000000000000001000001000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +62.9 1.800755 +70.9 11.501597 +78 100 +79.1 33.110659 +83.1 0.174267 +94.5 0.203311 +106.7 0.377578 +107.1 0.203311 +123.2 0.145222 +131.8 0.609933 +133.1 0.145222 +150.1 10.543131 +168 0.929422 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.474070000002484 +# MSLevel = MS2 +# IonizedPrecursorMass = 337 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +59 0.630631 +130.2 0.630631 +167.3 0.27027 +168.1 0.540541 +196.4 0.315315 +212.1 0.36036 +255.4 1.306306 +277 1.711712 +291.2 1.396396 +301.1 0.09009 +337.3 100 + +# SampleName = 4-Aminosalicylate +# InChI = InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) +# InChIKey = WUBBRNOQWQTFEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708400001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000010000000100000000000000010000000011001100010101000100011010101110101111011111000000000000000000000000000 +35 3.602058 +40.2 3.430532 +41 0.686106 +59.3 12.864494 +59.9 2.229846 +65 1.200686 +66.3 19.382504 +66.9 10.634648 +89.9 2.229846 +93 1.886792 +108.2 100 +122.4 0.857633 +137 0.686106 +151.8 1.200686 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246400001024 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +58.9 4.054054 +65.1 8.108108 +92.3 100 +92.5 13.513514 + +# SampleName = ACETANILIDE +# InChI = InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) +# InChIKey = FZERHIULMFGESH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.13790800000629 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010100001010000001000000101000100001000001000001110111111000000000000000000000000000 +92.2 1.011158 +100.9 0.83682 +134 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.44949600000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +26.1 0.110865 +38 1.662971 +39.9 0.461936 +42 1.773836 +51.9 0.720621 +54.9 4.397635 +63.8 0.258684 +65.2 2.605322 +66.1 76.459719 +67 10.606061 +68.3 0.628234 +69.1 0.110865 +79 100 +80.3 0.572801 +81.5 0.406504 +89.2 0.110865 +89.4 0.036955 +91.1 0.258684 +92.2 19.881744 +94.2 41.555802 +95.1 0.849963 +97.2 0.314117 +105.8 0.129342 +107 55.081301 +108 2.623799 +109 4.157428 +119.9 3.547672 +120.9 0.757576 +122.1 17.923134 +134.1 0.572801 +134.9 51.127125 +136.3 2.069475 +163.9 6.189948 +178.9 0.203252 + +# SampleName = 2-Amino-2-methylbutanoate +# InChI = InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) +# InChIKey = GCHPUFAZSONQIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001000010000000010000001101100000011001000010000000100000000110100111111110010000000000000000000000000000 +58.8 100 + +# SampleName = Benzyl succinate +# InChI = InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1 +# InChIKey = GTOFKXZQQDSVFH-SECBINFHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.28286399998728 +# MSLevel = MS2 +# IonizedPrecursorMass = 207 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000000001001000011000100110001010001000110101001111000000000000000000000000000 +59 0.010795 +91.1 0.009253 +119.2 0.018506 +124.9 0.018506 +142.9 0.055518 +144.9 0.012337 +145.3 0.009253 +162 0.006169 +163.2 2.558448 +171 0.134168 +189.1 0.331565 +207.2 100 + +# SampleName = Benzyl succinate +# InChI = InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1 +# InChIKey = GTOFKXZQQDSVFH-SECBINFHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.28286399998728 +# MSLevel = MS2 +# IonizedPrecursorMass = 207 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000000001001000011000100110001010001000110101001111000000000000000000000000000 +41.1 2.997602 +44.8 1.438849 +59.2 28.657074 +70 4.076739 +71.1 3.83693 +78.9 5.155875 +79.8 0.479616 +91.1 100 +92.1 2.757794 +97 1.079137 +98.1 34.892086 +102.8 1.438849 +115.1 4.796163 +117 5.995204 +119.1 1.558753 +127.2 0.59952 +143.1 3.477218 +143.4 1.558753 +145.1 5.515588 +149.5 0.959233 +163.2 12.94964 +206.7 0.359712 + +# SampleName = ACETIC ACID +# InChI = InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) +# InChIKey = QTBSBXVTEAMEQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -13.853367999999477 +# MSLevel = MS2 +# IonizedPrecursorMass = 59 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100000000000000100101100010000000000000000000000000000 +32.2 0.002799 +41 0.002153 +58.2 0.249779 +59 100 +77 0.001292 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.96437200000287 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +62.1 0.013709 +133.9 0.021542 +134.9 0.037209 +140.8 0.027417 +151.1 0.029375 +166.4 0.088126 +168 1.04185 +178.8 0.017625 +181.2 0.015667 +195.2 0.103793 +205 0.037209 +206.3 0.423007 +223.2 0.103793 +239.2 100 + +# SampleName = 5-AMINOVALERIC ACID +# InChI = InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +# InChIKey = JJMDCOVWQOJGCB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001001011000001100000001100101111111010010000000000000000000000000000 +58.4 0.11564 +98 0.173461 +100.9 0.021683 +115.2 0.065048 +116 100 +133.9 0.050593 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.91321200000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +41 11.757991 +42.1 5.593607 +49.8 0.913242 +59.1 3.196347 +65 23.059361 +66.2 16.09589 +67 9.13242 +77.9 1.027397 +79.3 4.794521 +80 2.054795 +81.6 1.027397 +82.1 2.054795 +89.9 3.196347 +92.1 100 +92.9 0.799087 +94.1 2.054795 +105.2 1.369863 +106.1 36.30137 +107.4 8.333333 +108.1 20.319635 +117.1 0.913242 +117.8 1.141553 +119.1 23.059361 +119.9 6.506849 +125 1.369863 +130.7 0.570776 +133.2 24.200913 +148.9 2.968037 +150.5 0.913242 +162.2 0.913242 + +# SampleName = 5-AMINOVALERIC ACID +# InChI = InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +# InChIKey = JJMDCOVWQOJGCB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001001011000001100000001100101111111010010000000000000000000000000000 +116 100 + +# SampleName = Allantoate +# InChI = InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) +# InChIKey = NUCLJNSWZCHRKL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -47.27873600000976 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000110000100000000011000000000000000000000011010000000000000010100000000100010100001010011001000010000000110100010100100101111010010000000000000000000000000000 +59.2 0.713359 +71.3 0.226978 +72.1 0.259403 +84.9 0.194553 +89 4.831388 +92.6 4.409857 +115.2 40.920882 +117.3 0.162127 +129.1 0.453956 +130.8 0.518807 +131.9 100 +133.4 0.129702 +138.9 0.389105 +140.4 0.129702 +142.7 1.621271 +158 0.907912 +175.2 60.214008 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.93597200000136 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +39.9 2.252693 +41.9 15.915769 +52.1 0.734574 +54.3 1.077375 +58.2 39.324192 +65.8 0.244858 +67 0.391773 +78.9 1.811949 +80.1 100 +81.3 88.540646 +92.8 3.67287 +107.8 0.636631 +108.4 0.881489 +110.1 72.331048 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.53183200001422 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +58 100 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.96437200000287 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +41.2 1.581028 +42.2 18.31357 +53.9 0.461133 +57.4 0.790514 +58.2 100 +62.1 0.263505 +67 0.461133 +70 3.030303 +72.1 9.749671 +74.8 1.581028 +76.4 0.592885 +78.9 0.395257 +80.1 0.592885 +81.1 4.940711 +86.8 0.527009 +90.1 0.263505 +93 0.329381 +95 0.527009 +104.9 0.85639 +107.4 6.389987 +117.3 0.527009 +131.9 1.383399 +133 0.790514 +148.9 0.263505 +149.2 0.197628 +151.2 5.99473 +168.1 2.766798 +190.2 0.395257 + +# SampleName = 4-Aminosalicylate +# InChI = InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) +# InChIKey = WUBBRNOQWQTFEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708400001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000010000000100000000000000010000000011001100010101000100011010101110101111011111000000000000000000000000000 +39.8 100 +40.5 26.923077 +41.9 23.076923 +45.6 15.384615 +65.7 46.153846 +66.9 15.384615 +74.1 7.692308 +91.9 19.230769 +107.8 11.538462 + +# SampleName = 3-Amino-3-(4-hydroxyphenyl)propionate +# InChI = InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = JYPHNHPXFNEZBR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721199998283 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000010000001110000000011001100011000000100011010101110111111011111000000000000000000000000000 +95.2 0.17311 +97.1 0.423158 +97.4 0.211579 +119.1 1.596461 +134 0.250048 +136.2 1.731102 +148 5.443354 +180.1 100 + +# SampleName = N-Acetylglucosamine 6-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1 +# InChIKey = BRGMHAYQAZFZDJ-RTRLPJTCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.99172200003932 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000000000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +79 2.472527 +97.1 100 +139 3.571429 +198.9 48.351648 +217.9 1.098901 +267.5 1.373626 +282.4 12.087912 +300.3 29.120879 + +# SampleName = Acetoacetamide +# InChI = InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7) +# InChIKey = GCPWJFKTWGFEHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000000010010000100000010000011100101010000001000011000000100000000000110111101110010000000000000000000000000000 +32.1 4.481908 +42.4 0.904605 +44.8 0.452303 +46 19.490132 +50.2 33.100329 +57.4 2.014803 +58.3 0.411184 +62.4 0.575658 +64 17.1875 +68 0.370066 +82.2 1.069079 +96.9 0.205592 +99.9 100 +374 0.246711 + +# SampleName = N-Acetyl-b-alanine +# InChI = InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) +# InChIKey = LJLLAWRMBZNPMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110000100100010001011100011110001001000011000001100000011000001111111110010000000000000000000000000000 +41.9 15.344193 +57.5 1.261167 +58.2 100 +59.2 1.050972 +70.7 0.157646 +88.1 9.774041 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.88481199998762 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +59.3 2.973254 +61.5 0.083895 +78.8 0.046981 +79.3 0.023491 +80.1 0.013423 +82 0.147656 +88.8 0.063761 +95.1 0.067116 +107.2 0.614115 +108.2 1.100708 +110 0.016779 +125.1 100 + +# SampleName = N-Acetyl-L-Leucine +# InChI = InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +# InChIKey = WXNXCEHXYPACJF-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.91734000000929 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100101010001001000010000000101000010010000111111110010000000000000000000000000000 +35.2 1.477541 +38.9 0.650118 +41.2 8.806147 +42 3.900709 +43.2 2.12766 +44.7 0.945626 +57 0.413712 +58.3 16.78487 +59.1 0.591017 +65.9 6.737589 +68.3 0.945626 +68.9 0.591017 +69.8 0.177305 +71.8 0.768322 +78.8 0.650118 +79.3 0.768322 +82 12.765957 +84.2 3.605201 +84.6 0.768322 +98.8 0.768322 +112 0.945626 +113 1.182033 +130.1 100 + +# SampleName = N-Acetyl-b-alanine +# InChI = InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) +# InChIKey = LJLLAWRMBZNPMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110000100100010001011100011110001001000011000001100000011000001111111110010000000000000000000000000000 +58.3 1.287688 +58.9 0.031407 +84.2 0.018844 +88.2 12.179648 +102.1 0.018844 +111.9 0.018844 +129.3 0.71608 +129.9 100 +148.1 0.031407 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.474070000002484 +# MSLevel = MS2 +# IonizedPrecursorMass = 337 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +59 7.486631 +79.1 100 +97 80.213904 +101.2 1.069519 +101.8 1.871658 +108 1.871658 +114.3 0.802139 +125.1 29.411765 +130.2 13.903743 +139.4 2.941176 +151.2 18.983957 +167.5 1.069519 +168.3 4.278075 +211.2 4.278075 +212.1 0.802139 +255.2 2.406417 +294.2 1.336898 +337.1 19.251337 + +# SampleName = Allantoate +# InChI = InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) +# InChIKey = NUCLJNSWZCHRKL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -47.27873600000976 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000100000000011000000000000000000000011010000000000000010100000000100010100001010011001000010000000110100010100100101111010010000000000000000000000000000 +42.3 53.072626 +44.8 3.351955 +59.1 12.290503 +71.9 100 +89 31.284916 + +# SampleName = N-Acetyl-L-Leucine +# InChI = InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +# InChIKey = WXNXCEHXYPACJF-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.91734000000929 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100101010001001000010000000101000010010000111111110010000000000000000000000000000 +35 0.128306 +40.4 0.032076 +41.3 0.349276 +42 0.117614 +43.2 0.178202 +45.3 0.024948 +57.2 0.021384 +58.3 1.739254 +66.1 0.213843 +69.4 0.01782 +73.4 0.042769 +73.9 0.064153 +79.2 0.01782 +82.4 2.444935 +84.5 0.908832 +85.3 0.128306 +94.1 0.024948 +99.1 0.142562 +100.4 0.010692 +103.6 0.021384 +110.3 0.210279 +112.3 0.285124 +112.9 0.33502 +126.3 0.135434 +128 0.9516 +129.3 0.28156 +130 100 +154.1 0.046333 +172.3 0.110485 + +# SampleName = PARA-ANISIC ACID +# InChI = InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = ZEYHEAKUIGZSGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +59.3 100 +92.1 86.363636 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -80.88737199997809 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +42 0.653678 +59.2 0.107889 +67.8 0.025386 +72.7 0.171352 +73.9 0.666371 +86.6 0.019039 +93.1 0.126928 +95 0.095196 +97 0.323666 +98.4 0.038078 +99.4 0.025386 +111.1 0.501364 +122.2 2.030843 +128.9 0.06981 +130 0.050771 +133 0.133274 +135.1 0.501364 +136.9 0.063464 +138.9 0.253855 +140.4 0.044425 +148 0.145967 +152.6 0.095196 +155.1 0.050771 +155.9 1.922955 +163.3 0.882148 +165.2 2.246621 +166.3 10.782509 +167.5 0.082503 +170.4 0.025386 +173.4 0.101542 +176 0.29828 +177.1 0.152313 +179.2 0.196738 +183.1 0.101542 +189.1 0.133274 +191.3 0.330012 +197.3 0.609253 +197.6 0.114235 +199.3 3.281081 +200.1 9.627467 +200.3 11.309259 +201.6 0.06981 +207.4 2.976455 +209.4 3.198578 +225.1 0.095196 +225.7 0.019039 +227.1 0.038078 +243.1 100 +244.3 0.120581 +255.3 0.025386 +266.3 0.031732 +269 0.050771 +282.5 0.019039 +299.3 0.038078 +310.4 0.038078 +311.9 0.203084 +325.2 0.063464 +326.9 0.044425 + +# SampleName = Ne-Acetyllysine +# InChI = InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +# InChIKey = DTERQYGMUDWYAZ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81637200000682 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011100011110011001001010000001100100011100101111111110010000000000000000000000000000 +104.7 0.03123 +110.8 0.02082 +115 0.015615 +127 0.02082 +127.9 0.026025 +141.1 0.437227 +143.1 0.078076 +145 0.593379 +169.2 0.046846 +187.3 100 + +# SampleName = 3-Amino-3-(4-hydroxyphenyl)propionate +# InChI = InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = JYPHNHPXFNEZBR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721199998283 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000010000001110000000011001100011000000100011010101110111111011111000000000000000000000000000 +27.9 1.709402 +40.2 4.273504 +63 4.273504 +65.2 50.42735 +66 8.547009 +77.1 52.136752 +79 5.982906 +80.7 3.418803 +91 31.623932 +92.1 27.350427 +93.1 23.931624 +94.1 5.128205 +97.2 5.982906 +104 5.128205 +104.9 35.042735 +106.9 4.273504 +119.2 100 +132.7 9.401709 + +# SampleName = N-Acetylaspartate +# InChI = InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +# InChIKey = OTCCIMWXFLJLIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.79638800001817 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010100000010001011100001010001001000011000100110000010000000111111110010000000000000000000000000000 +59 0.142388 +59.3 0.054765 +88.1 0.924425 +97.3 0.006572 +112.3 0.15115 +114.2 4.486309 +115.1 0.825849 +130 3.28149 +131.9 0.133625 +138.2 0.008762 +155.9 1.535597 +156.6 0.098576 +173.5 2.777656 +174.1 100 + +# SampleName = N-Acetyl-b-alanine +# InChI = InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) +# InChIKey = LJLLAWRMBZNPMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110000100100010001011100011110001001000011000001100000011000001111111110010000000000000000000000000000 +40.8 1.671309 +41.9 100 +58.1 34.54039 + +# SampleName = N-Acetylaspartate +# InChI = InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +# InChIKey = OTCCIMWXFLJLIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.79638800001817 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010100000010001011100001010001001000011000100110000010000000111111110010000000000000000000000000000 +40.2 0.160901 +41.2 0.563154 +42.2 17.618665 +56.8 0.442478 +58.2 100 +59 9.493162 +70.2 2.896219 +70.9 9.613837 +72.1 0.804505 +84 0.925181 +88.2 81.617056 +97.2 0.563154 +112.3 0.321802 +114.3 0.201126 + +# SampleName = 2-Amino-2-methylbutanoate +# InChI = InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) +# InChIKey = GCHPUFAZSONQIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001000010000000010000001101100000011001000010000000100000000110100111111110010000000000000000000000000000 +59 0.680911 +116.2 100 + +# SampleName = N-Acetylmuramate +# InChI = InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 +# InChIKey = MNLRQHMNZILYPY-MKFCKLDKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.79056799996533 +# MSLevel = MS2 +# IonizedPrecursorMass = 292 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000001000001000100000011110010110000000000110100001010001001100011100011110010010011011111111110111000000000000000000000000000 +55.1 1.232877 +58 2.328767 +59 0.958904 +68.1 9.109589 +83.4 12.328767 +89.1 100 +112.3 0.547945 +142.2 5.821918 + +# SampleName = 8-Anilino-1-naphthalene sulfonate +# InChI = InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) +# InChIKey = FWEOQOXTVHGIFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.3382760000668 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000010111000110101100100001110101100001011011111000000000000000000000000000 +118.8 1.37237 +161.3 0.182983 +238.1 1.280878 +238.8 2.1043 +260.5 1.829826 +264.9 0.73193 +280 0.548948 +298.4 100 + +# SampleName = N-Acetylgalactosamine 6-sulfate +# InChI = InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1 +# InChIKey = WJFVEEAIYIOATH-JAJWTYFOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -39.47606000002679 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000011101101100000101001100001000000000111110010110001000100110100001010001101100111100111110010010101011011111110111000000000000000000000000000 +155.2 0.489716 +169.8 0.146915 +240.1 0.29383 +263.9 0.440744 +300.4 100 + +# SampleName = Arabinose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1 +# InChIKey = PPQRONHOSHZGFQ-WDCZJNDASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.2 0.463499 +77 0.1545 +79 19.621475 +89.1 0.675937 +93.1 0.270375 +94.6 0.115875 +96.9 100 +101.1 0.502124 +128.8 0.038625 +139.1 18.115102 +150.5 0.07725 +165.5 0.347625 +169 1.834685 +193.1 1.660873 +196.1 0.07725 +229.2 5.716493 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.6726240000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +89.5 0.141403 +94.7 0.565611 +110.5 0.141403 +134.7 0.169683 +143.1 0.141403 +165.2 10.011312 +171 0.197964 +181 0.565611 +187.3 0.565611 +201.3 0.141403 +203.3 1.0181 +209.2 0.311086 +211.1 2.319005 +214.7 0.197964 +247.2 100 +248.1 0.169683 +269.2 0.424208 +313.7 0.282805 +314.4 0.141403 +377.5 0.141403 + +# SampleName = Allantoate +# InChI = InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) +# InChIKey = NUCLJNSWZCHRKL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -47.27873600000976 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000100000000011000000000000000000000011010000000000000010100000000100010100001010011001000010000000110100010100100101111010010000000000000000000000000000 +42.1 13.135593 +59.2 6.567797 +70.6 1.483051 +72 100 +89.3 80.720339 + +# SampleName = Arabinose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1 +# InChIKey = PPQRONHOSHZGFQ-WDCZJNDASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.2 1.298701 +71.1 2.951594 +72.7 0.157418 +79 83.589138 +89.5 0.669028 +97 100 +101.2 0.4329 +138.9 10.38961 +151 0.196773 +170.9 0.118064 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.38409999999544 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +113.7 1.560284 +135.7 0.992908 +136.1 0.425532 +137.2 0.283688 +152 1.843972 +152.8 1.560284 +163.6 0.567376 +196.2 100 + +# SampleName = 2-Amino-2-methylbutanoate +# InChI = InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) +# InChIKey = GCHPUFAZSONQIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001000010000000010000001101100000011001000010000000100000000110100111111110010000000000000000000000000000 +58.6 100 + +# SampleName = Ne-Acetyllysine +# InChI = InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +# InChIKey = DTERQYGMUDWYAZ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81637200000682 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011100011110011001001010000001100100011100101111111110010000000000000000000000000000 +42.3 50.793651 +45.3 39.68254 +58.2 100 +71.9 11.111111 + +# SampleName = N-Acetylgalactosamine 6-sulfate +# InChI = InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1 +# InChIKey = WJFVEEAIYIOATH-JAJWTYFOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -39.47606000002679 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000011101101100000101001100001000000000111110010110001000100110100001010001101100111100111110010010101011011111110111000000000000000000000000000 +58.2 3.514377 +59 7.028754 +79.8 3.194888 +80.9 8.306709 +97 100 +100 7.98722 +139 28.434505 +198.9 0.638978 + +# SampleName = Acetoacetamide +# InChI = InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7) +# InChIKey = GCPWJFKTWGFEHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000000010010000100000010000011100101010000001000011000000100000000000110111101110010000000000000000000000000000 +32.4 29.042904 +39 4.620462 +40.2 2.310231 +42.3 20.132013 +46.1 100 +57.2 97.029703 +59.7 5.280528 +82.4 35.313531 +82.9 1.320132 +100.2 44.884488 +957.5 3.30033 + +# SampleName = (Aminomethyl)phosphonate +# InChI = InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) +# InChIKey = MGRVRXRGTBOSHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.253681999983769 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000110000000000000100001000001000000000000001000000000000101000000000010000101010100000100000000010101000111000001100000010100101011011010010000000000000000000000000000 +46.3 0.052178 +62.6 0.156535 +79 0.504392 +79.8 0.078268 +81.2 1.469693 +109 0.165232 +110.1 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.44949600000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +58.8 0.015047 +78.9 0.021992 +93.9 0.136582 +97.3 0.146999 +106.6 0.006945 +108.7 0.020835 +119.9 0.003472 +122.1 5.008392 +134.8 0.633138 +135.8 0.046299 +140.1 0.026622 +162.5 0.01389 +164.1 14.745066 +176.8 0.005787 +179.2 100 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.53183200001422 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +42.3 57.894737 +67.9 47.368421 +70 21.052632 +77.7 26.315789 +78.6 26.315789 +96.2 73.684211 +98 100 +116.3 89.473684 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +41.1 100 +85 20 + +# SampleName = N-Acetylgalactosamine 6-sulfate +# InChI = InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1 +# InChIKey = WJFVEEAIYIOATH-JAJWTYFOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -39.47606000002679 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000011101101100000101001100001000000000111110010110001000100110100001010001101100111100111110010010101011011111110111000000000000000000000000000 +58.8 5.236908 +80.8 2.992519 +83.5 1.246883 +97.1 100 +100.2 7.481297 +118.8 0.498753 +125.9 0.997506 +138.9 47.381546 +198.8 8.977556 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.474070000002484 +# MSLevel = MS2 +# IonizedPrecursorMass = 337 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +59 4.878049 +78.9 100 +96.8 40 +107.3 0.650407 +108.1 3.414634 +114 0.97561 +125 24.715447 +130.2 6.99187 +139.4 0.325203 +150 0.97561 +150.8 5.528455 +255.1 0.813008 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21611600001074 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +41.4 4.573171 +41.9 100 +58.1 47.560976 +59.6 0.914634 +70.1 85.670732 +71.2 28.658537 +71.9 55.487805 +72.5 2.743902 +84.8 1.52439 +95 8.231707 +95.9 6.707317 +96.5 3.04878 +113 20.731707 +113.9 28.963415 + +# SampleName = a-Aminoisobutyrate +# InChI = InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +# InChIKey = FUOOLUPWFVMBKG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.1 0.037332 +102.1 100 + +# SampleName = Arabinose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1 +# InChIKey = PPQRONHOSHZGFQ-WDCZJNDASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +58.8 0.082432 +76.7 0.082432 +79.2 0.216383 +92.7 0.082432 +97 14.332818 +139.2 1.092221 +142.9 0.020608 +165.2 0.206079 +169.3 1.092221 +185.5 0.092736 +193.3 1.061309 +196.1 0.072128 +211.3 0.133952 +229 100 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -80.88737199997809 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +33.1 3.783784 +42 100 +42.9 0.27027 +46.1 3.423423 +46.8 1.981982 +52.2 0.630631 +59.1 6.756757 +68.2 8.018018 +71 0.990991 +72 5.045045 +72.8 3.783784 +73.9 7.387387 +74.4 0.630631 +77 0.36036 +78.7 0.540541 +80.7 0.630631 +82.3 3.873874 +83.5 2.162162 +85.1 1.891892 +86.9 0.540541 +92.8 0.630631 +93.7 0.45045 +94.2 0.990991 +95.3 6.666667 +97.1 1.711712 +98.1 0.720721 +100.5 1.171171 +102.8 5.135135 +105.3 0.810811 +106.7 0.630631 +110.3 0.810811 +115.4 0.45045 +122.1 0.900901 +126.6 0.36036 +129.8 0.540541 +132.3 0.18018 +134.2 0.36036 +135.4 2.612613 +139.4 0.900901 +144.9 0.630631 +152.8 0.810811 +154.3 0.990991 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.26727599998185 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +42 0.036001 +58.2 5.882635 +58.7 0.0096 +68.4 0.0096 +70.1 6.621865 +72.2 0.357614 +84.6 0.026401 +91 22.047282 +102 0.019201 +103 3.360134 +114.8 0.031201 +118.1 0.055202 +119 0.016801 +120 0.019201 +133.9 0.086403 +134.3 0.033601 +145 0.086403 +146.3 0.105604 +147 23.456138 +160 0.062402 +162.2 1.521661 +164.2 100 +182.2 0.012 +188 0.050402 +206.4 33.26053 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.474070000002484 +# MSLevel = MS2 +# IonizedPrecursorMass = 337 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +58.9 1.714801 +79.1 3.610108 +97.3 11.191336 +130.1 1.353791 +130.9 1.263538 +150.7 1.805054 +168 2.707581 +184.3 1.263538 +211 6.6787 +211.7 1.624549 +217.2 0.812274 +231.1 0.270758 +255 4.602888 +277.2 1.714801 +291 0.451264 +294.2 1.534296 +320.9 0.270758 +337.3 100 + +# SampleName = N-Acetyl-b-alanine +# InChI = InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) +# InChIKey = LJLLAWRMBZNPMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110000100100010001011100011110001001000011000001100000011000001111111110010000000000000000000000000000 +41.8 1.371841 +58 100 +59 0.794224 +84.2 0.072202 +85.9 0.288809 +88.2 66.245487 +130 16.606498 + +# SampleName = PARA-ANISIC ACID +# InChI = InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = ZEYHEAKUIGZSGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +59.1 100 +92.1 40.101523 +106.9 3.045685 +107.8 4.568528 +121.8 1.522843 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -80.88737199997809 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +33.4 2.538462 +39.8 0.153846 +42 100 +45.7 0.769231 +47 2.076923 +52 0.692308 +59 5.923077 +68 6.769231 +68.3 3.769231 +69.5 0.846154 +72.1 4.230769 +73.1 3.384615 +74.2 9.307692 +77.1 0.538462 +78.8 0.461538 +82 2.230769 +82.9 1.615385 +85.2 1.461538 +85.5 0.230769 +91.2 2.461538 +92.8 1.230769 +94.4 1.153846 +95 11 +96.3 2.307692 +96.9 3.538462 +100.8 0.923077 +103.2 9.076923 +104.9 0.692308 +108 0.923077 +109 1.230769 +109.9 1.384615 +111.1 2.307692 +113 1 +118.8 0.384615 +121.3 0.461538 +121.9 8.538462 +122.9 0.692308 +124.3 0.384615 +129.9 3.153846 +133.2 0.769231 +134 0.846154 +134.9 3.076923 +136.2 1.615385 +136.7 0.923077 +139.1 10.384615 +139.7 0.769231 +142 0.153846 +145 0.846154 +147.4 0.461538 +148.3 0.615385 +151 0.384615 +151.9 0.846154 +153.1 3.230769 +154.2 3.230769 +155.9 5.076923 +156.6 0.461538 +163.4 2.307692 +164.2 0.307692 +165.2 2 +166.2 5.230769 +167.6 0.461538 +179.4 0.384615 +191 0.230769 +197.2 0.769231 +198 0.461538 +206.8 0.307692 +227.6 0.153846 +243.4 0.615385 + +# SampleName = 2-Amino-3-phosphonopropionate +# InChI = InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +# InChIKey = LBTABPSJONFLPO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.7329860000029385 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001000000000000001000001000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +70.7 2.060407 +77.5 3.394989 +78 53.664247 +79 11.332241 +89 0.234137 +94.7 0.117069 +106.7 0.093655 +124.2 0.398033 +132.7 0.18731 +148.7 0.140482 +150.1 100 +153.3 0.538516 +167.9 30.765629 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +46 1.425486 +59.3 0.12959 +81.8 0.237581 +110 0.194384 +126.9 0.194384 +128 100 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.91321200000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +41 7.52587 +42.3 2.351834 +59 3.857008 +60.1 0.470367 +65.2 10.348071 +66.1 7.902164 +67.4 5.550329 +78.8 0.940734 +80.4 1.128881 +82 3.480715 +89.8 1.411101 +91.9 100 +93.3 1.034807 +93.9 1.599247 +95 0.940734 +96.1 0.658514 +105 1.693321 +106 42.33302 +107.1 8.936971 +107.9 27.5635 +118 1.599247 +119.1 60.395108 +120 26.152399 +121.9 0.56444 +124.9 2.822201 +130.6 0.28222 +133.1 55.221072 +134.9 3.951082 +144.1 3.104421 +149.1 17.591722 +150.1 18.062088 +162 5.738476 +182 1.881468 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.88481199998762 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +42.2 100 +59.1 12.276215 +65.2 2.813299 +66.2 11.764706 +81.1 6.138107 + +# SampleName = N-Acetylaspartate +# InChI = InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +# InChIKey = OTCCIMWXFLJLIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.79638800001817 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010100000010001011100001010001001000011000100110000010000000111111110010000000000000000000000000000 +58.2 13.432466 +59 6.790582 +70 1.57786 +70.9 4.023131 +72.3 0.404791 +84.1 0.099133 +86 0.479141 +88.2 100 +95.8 0.08261 +97.2 4.527055 +112.1 7.426683 +113.9 25.212722 +115.1 18.835192 +130 36.406444 +132 1.924824 +141.4 0.057827 +156.1 6.889715 +158.7 0.08261 +174 21.106981 + +# SampleName = BUTANOIC ACID +# InChI = InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) +# InChIKey = FERIUCNNQQJTOY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000101100100001001000001000000100000001000000110101100010000000000000000000000000000 +42.9 0.373909 +44 0.373909 +58.3 0.124636 +69.2 0.207727 +87.3 100 + +# SampleName = Benzyl succinate +# InChI = InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1 +# InChIKey = GTOFKXZQQDSVFH-SECBINFHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.28286399998728 +# MSLevel = MS2 +# IonizedPrecursorMass = 207 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000000001001000011000100110001010001000110101001111000000000000000000000000000 +41.1 24.691358 +45.1 9.876543 +59.1 93.82716 +69.9 64.197531 +70.9 30.864198 +79.1 25.925926 +79.8 7.407407 +91.1 100 +92.1 20.987654 +97.9 90.123457 +114.8 13.580247 +116.8 22.222222 + +# SampleName = Acetoacetamide +# InChI = InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7) +# InChIKey = GCPWJFKTWGFEHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000000010010000100000010000011100101010000001000011000000100000000000110111101110010000000000000000000000000000 +30.4 4.225352 +32.3 33.802817 +41.2 30.985915 +41.9 16.901408 +46.3 100 +49.3 5.633803 +57.1 32.394366 +64.4 5.633803 +66.9 12.676056 +142.8 15.492958 + +# SampleName = Benzoylformate +# InChI = InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) +# InChIKey = FAQJJMHZNSSFSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000001001000000000100100001010001010100101001111000000000000000000000000000 +43 5.555556 +77.1 100 +79.1 13.888889 +92.1 5.555556 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.474070000002484 +# MSLevel = MS2 +# IonizedPrecursorMass = 337 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +42.2 0.672948 +58.7 4.576043 +78.9 100 +82.2 0.403769 +97.2 17.362046 +108.3 2.018843 +114.4 0.942127 +124.9 13.45895 +130 1.345895 +153.7 0.672948 + +# SampleName = N-Acetylaspartate +# InChI = InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +# InChIKey = OTCCIMWXFLJLIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.79638800001817 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010100000010001011100001010001001000011000100110000010000000111111110010000000000000000000000000000 +42.3 1.879085 +58.2 47.46732 +59.3 6.876362 +69.1 0.108932 +70.2 3.336057 +70.9 8.809913 +71.8 0.544662 +84.3 0.708061 +86.2 0.095316 +88.2 100 +97 3.444989 +112 1.497821 +112.7 0.095316 +113.8 1.988017 +115.2 4.248366 +130.1 1.66122 +130.4 0.326797 +131.9 0.517429 +156.2 0.163399 +174.4 0.136166 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.93597200000136 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +57.8 0.012398 +59.2 0.022729 +60.1 0.014464 +80.9 0.018597 +93.2 0.101248 +109.2 0.022729 +110.3 19.623523 +136.8 0.006199 +151 0.061989 +152.1 100 + +# SampleName = Acetylendicarboxylate +# InChI = InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8) +# InChIKey = YTIVTFGABIZHHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.967456000007815 +# MSLevel = MS2 +# IonizedPrecursorMass = 113 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +45.2 13.953488 +59.2 100 +69.1 18.604651 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.726595999998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +37.1 0.18315 +57 1.419414 +59.4 0.572344 +67.3 0.297619 +85.2 21.863553 +87.1 24.954212 +99.1 0.068681 +101 1.694139 +102.9 0.18315 +108.9 0.824176 +109.5 0.160256 +111.1 100 +129 6.776557 +130.7 2.152015 +146.9 0.663919 +154.9 0.824176 +173.1 1.510989 +191.1 11.46978 + +# SampleName = PARA-ANISIC ACID +# InChI = InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = ZEYHEAKUIGZSGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +59.1 30.769231 +87.3 1.798202 +107 4.095904 +135.7 3.496503 +151.1 100 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.88481199998762 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +42 100 +53.4 0.372093 +59.2 74.046512 +65.6 1.860465 +65.9 7.162791 +79.9 13.674419 +81.3 2.790698 +82.3 47.44186 +106.8 10.418605 +108.2 21.395349 +109.9 0.465116 +124.8 9.023256 + +# SampleName = 3-Amino-3-(4-hydroxyphenyl)propionate +# InChI = InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = JYPHNHPXFNEZBR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721199998283 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000010000001110000000011001100011000000100011010101110111111011111000000000000000000000000000 +63.2 1.536313 +65.1 3.910615 +65.4 0.558659 +77 28.77095 +79.1 1.815642 +92 55.726257 +93.1 4.050279 +95.3 7.122905 +97 2.094972 +101.6 0.27933 +103.9 12.709497 +105.1 1.396648 +107.8 1.117318 +110 1.396648 +118.4 0.837989 +118.9 88.547486 +120.2 12.849162 +121 2.653631 +133.1 10.47486 +133.9 6.145251 +135.8 1.536313 +148.1 100 +180.1 1.396648 + +# SampleName = N-Acetylglucosamine 6-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1 +# InChIKey = BRGMHAYQAZFZDJ-RTRLPJTCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.99172200003932 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000000000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +45.8 1.840491 +58.8 1.226994 +78.9 46.932515 +81.8 0.613497 +97 100 +138.9 6.748466 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.01674000001049 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +59.3 3.168369 +61.9 3.011259 +64.3 0.445143 +65.4 0.104739 +77.1 0.104739 +79 0.366588 +80.1 100 +89.2 0.942655 +90.7 0.366588 +92.5 3.953915 +93.1 0.811731 +95 0.130924 +97 1.387798 +99.2 0.288034 +104.8 0.366588 +106.1 0.261849 +107 0.785546 +108 1.02121 +110.8 0.261849 +111.1 0.445143 +112.4 0.078555 +115.1 0.366588 +117 2.697041 +119.5 0.392773 +120.7 0.549882 +122 0.366588 +122.9 0.209479 +134.1 0.157109 +136.9 0.340403 +139 0.549882 +140.8 0.314218 +144.4 0.104739 +147.1 0.235664 +148 0.314218 +150.7 0.209479 +151.2 0.261849 +152 0.418958 +155.9 0.418958 +157.1 0.235664 +158.8 0.523697 +163 0.549882 +164.3 1.806756 +165.5 0.864101 +169.9 0.445143 +172.3 0.288034 +173.4 0.078555 +178.3 0.654622 +179 0.523697 +180 0.392773 +181.1 0.209479 +182.9 0.235664 +184 0.104739 +187.7 0.183294 +194 0.261849 +197.3 0.209479 +198.2 1.754386 +198.9 0.654622 +199.7 0.235664 +207.2 2.094789 +209 0.340403 +212.1 0.104739 +226.8 0.235664 +227.6 0.130924 +237.4 2.094789 +238.3 0.314218 +239.1 0.183294 +240.3 0.104739 +246 0.209479 +255.3 0.183294 +262.1 0.733176 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -195.33993199996758 +# MSLevel = MS2 +# IonizedPrecursorMass = 421 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +97 2.542373 +110.3 11.016949 +144 1.90678 +147 4.661017 +158.4 0.635593 +174.5 1.694915 +178.9 5.932203 +186.1 1.271186 +187 1.059322 +189.9 1.694915 +210 2.966102 +224.6 1.694915 +226.9 0.847458 +228.3 4.237288 +240.1 2.542373 +241.9 1.483051 +255.3 1.059322 +257.2 1.271186 +258.7 2.966102 +266.5 8.898305 +277 1.059322 +282.7 0.847458 +292.7 1.694915 +301.2 1.271186 +304.4 1.483051 +308.3 0.635593 +310.3 20.762712 +316.1 4.237288 +332.3 0.423729 +334.6 7.627119 +335.8 6.991525 +345 1.90678 +361.1 0.847458 +377.5 9.533898 +378.5 0.847458 +379.5 1.059322 +421.6 100 + +# SampleName = Acetylendicarboxylate +# InChI = InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8) +# InChIKey = YTIVTFGABIZHHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.967456000007815 +# MSLevel = MS2 +# IonizedPrecursorMass = 113 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +40.7 13.513514 +45 12.162162 +59 100 +68.9 81.081081 +98.7 5.405405 +113.3 18.918919 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.726595999998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +39.1 18.045113 +41 26.315789 +43.1 28.571429 +57 100 +59.3 15.037594 +63.9 6.766917 +67 48.87218 +85.2 22.556391 +87.3 56.390977 +110.9 15.037594 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.01674000001049 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +59.2 1.058773 +77.2 0.064823 +80.1 4.51599 +93.2 0.410545 +95.1 0.259291 +97.1 0.302506 +99.4 0.172861 +108.2 0.54019 +109.4 0.237684 +111.1 0.324114 +113.1 0.367329 +117 6.287813 +118.9 2.095938 +136.9 0.54019 +141 1.145203 +147.1 0.410545 +151 0.302506 +153.4 0.043215 +155.8 0.54019 +156.8 0.324114 +165.4 1.231634 +165.9 0.216076 +166.6 0.151253 +169.1 0.043215 +175.1 0.172861 +179.3 0.259291 +181.1 0.302506 +186.2 0.432152 +187.2 0.151253 +189.4 0.129646 +193.2 0.108038 +194.6 0.129646 +199.2 1.015557 +200.6 0.064823 +203.2 0.08643 +205.1 0.237684 +205.7 0.064823 +207.1 5.790838 +208 0.518583 +213 0.108038 +215.4 0.064823 +219 0.129646 +221.3 0.302506 +223.3 0.885912 +224.9 0.280899 +226 0.280899 +226.9 0.475367 +229.4 0.842697 +230.7 0.410545 +238.4 3.932584 +241.5 1.037165 +241.7 0.108038 +244.9 0.172861 +249.1 0.064823 +251.1 0.172861 +255.1 1.598963 +256.5 1.901469 +259.2 0.734659 +262.9 0.280899 +269.3 0.216076 +271.3 1.793431 +275.1 0.280899 +281.1 0.669836 +299 0.129646 +301.4 0.885912 +303.6 0.518583 +306 0.432152 +319.3 35.501296 +325.4 2.960242 +327.3 0.216076 +330.9 0.043215 +363.5 100 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.726595999998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +36.9 0.389381 +44.9 0.176991 +58.7 0.176991 +86.8 0.389381 +93 0.353982 +103.1 0.389381 +108.7 0.566372 +110.9 9.557522 +128.7 1.699115 +129.5 0.212389 +130.8 0.707965 +144.9 0.247788 +147 0.955752 +158 0.566372 +173.1 2.40708 +191.3 100 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -195.33993199996758 +# MSLevel = MS2 +# IonizedPrecursorMass = 421 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +72.9 4.918033 +96.1 12.295082 +96.5 9.016393 +105.2 5.737705 +110 100 +116.3 5.737705 +117.2 5.737705 +120 18.852459 +127.2 2.459016 +136.2 4.918033 +138.5 9.016393 +139.8 4.098361 +145 6.557377 +145.3 4.918033 +147.2 26.229508 +148.7 13.114754 +164.1 5.737705 +168.4 25.409836 +168.8 2.459016 +170.3 1.639344 +176.9 4.098361 +178.8 4.918033 +180.3 3.278689 +186 24.590164 +186.4 14.754098 +187.4 9.836066 +190.3 13.934426 +207 11.47541 +210.1 36.065574 +218.8 2.459016 +222 7.377049 +222.5 3.278689 +224.6 65.57377 +227 8.196721 +228.2 24.590164 +248.5 5.737705 +258.8 8.196721 +266.2 36.885246 +268.2 4.918033 +274.5 6.557377 +289.1 2.459016 +292.7 4.098361 +295.3 1.639344 +304.1 9.836066 +310.5 13.114754 +316.6 5.737705 +334.7 4.098361 +335.7 13.114754 +421.4 26.229508 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.726595999998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +36.9 1.574803 +39.3 4.133858 +41.2 9.448819 +43.1 13.582677 +57.3 60.03937 +59 9.055118 +63.9 1.968504 +67.1 61.220472 +72.8 0.787402 +85.1 44.88189 +87.1 100 +111.1 66.338583 + +# SampleName = Arabinose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1 +# InChIKey = PPQRONHOSHZGFQ-WDCZJNDASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +32.3 0.093342 +58.8 0.840075 +70.9 1.835719 +79 100 +97 36.9944 +138.7 0.840075 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.88481199998762 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +37.8 0.441176 +42 100 +59.2 35 +65.9 9.411765 +80 2.352941 +81.2 4.852941 +82 8.823529 +108.2 0.735294 + +# SampleName = N-Acetyl-b-alanine +# InChI = InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) +# InChIKey = LJLLAWRMBZNPMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110000100100010001011100011110001001000011000001100000011000001111111110010000000000000000000000000000 +42.2 79.752705 +58.1 100 +59.3 0.927357 +87.7 0.927357 + +# SampleName = 8-Anilino-1-naphthalene sulfonate +# InChI = InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) +# InChIKey = FWEOQOXTVHGIFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.3382760000668 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000010111000110101100100001110101100001011011111000000000000000000000000000 +59.1 3.25 +80 2.5 +96.9 7.75 +118.7 2 +162.4 0.5 +205.5 1.5 +218.5 5.25 +233.9 10.75 +298.4 100 + +# SampleName = Acetoacetamide +# InChI = InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7) +# InChIKey = GCPWJFKTWGFEHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000000010010000100000010000011100101010000001000011000000100000000000110111101110010000000000000000000000000000 +32.1 61.538462 +32.6 11.538462 +40 15.384615 +46.3 100 +66.3 19.230769 +283.9 11.538462 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.726595999998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +37.1 0.470367 +41.2 1.646284 +43.1 2.351834 +57.1 10.865475 +59.1 1.175917 +63.9 0.658514 +67.2 12.229539 +85.1 49.200376 +87.1 84.571966 +103.2 0.84666 +111.1 100 +129.2 1.552211 +148.2 0.235183 +154.6 0.28222 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -99.31430799997543 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +42 0.462012 +58.3 8.418891 +59.2 3.593429 +66.9 1.796715 +69.9 1.899384 +71.8 1.848049 +74.1 1.74538 +80 12.577002 +81.1 30.287474 +84.2 0.256674 +86.8 2.156057 +88.2 1.180698 +93.1 19.507187 +97.3 2.053388 +99.1 0.667351 +107 1.026694 +108.1 1.64271 +109.1 1.437372 +110.2 100 +118 0.667351 +118.6 0.359343 +119.3 0.154004 +121.7 0.256674 +127.2 4.466119 +134.3 0.462012 +135.4 0.308008 +136 2.464066 +136.8 8.726899 +149.3 0.513347 +153.8 6.724846 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.302704000015865 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +35 0.122073 +59.2 0.67695 +59.8 0.210853 +64.8 0.033293 +88.2 26.656309 +92.4 0.221951 +101.7 0.08878 +121.7 0.133171 +152.3 100 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.302704000015865 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +35.1 0.375107 +45.3 0.051151 +59 0.852515 +59.9 0.272805 +64.2 0.272805 +65.1 0.153453 +71.2 0.528559 +86.4 0.375107 +88.2 100 +88.7 0.869565 +93.2 0.102302 +107.8 0.085251 +121.9 0.255754 +137.5 0.392157 +152 3.256607 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.302704000015865 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +63.9 100 +88.1 6.703911 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -99.31430799997543 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +58 1.642539 +59.2 1.58686 +60.4 0.139198 +66.7 0.306236 +67.2 0.863029 +70.2 0.473274 +71.9 0.417595 +74 0.278396 +79.7 0.80735 +81.3 6.180401 +87.2 2.36637 +88.3 2.394209 +93 7.210468 +97.2 0.278396 +99 0.222717 +106.9 0.473274 +108.1 1.837416 +110.1 100 +118.3 0.389755 +119 0.361915 +127 6.932071 +133.8 0.556793 +136.2 2.923163 +137.3 8.713808 +143.2 1.475501 +145.2 0.167038 +146.2 0.80735 +148.8 0.278396 +154.1 38.752784 +163.1 1.865256 +164 1.030067 +179.1 0.612472 +181.4 0.528953 +225.1 0.974388 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.41527600000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +41.2 10 +42 100 +65.8 10 +82.9 11.666667 +114.2 11.666667 +114.9 15 +131 30 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.41527600000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +42.2 25.088339 +59.2 6.007067 +83.2 14.840989 +85.4 4.240283 +113.1 4.240283 +114.9 15.547703 +130.8 100 +131.8 27.208481 +142.1 2.473498 + +# SampleName = 8-Anilino-1-naphthalene sulfonate +# InChI = InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) +# InChIKey = FWEOQOXTVHGIFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.3382760000668 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000010111000110101100100001110101100001011011111000000000000000000000000000 +58.6 8.080808 +80.1 81.818182 +97.2 47.474747 +98.2 4.040404 +157.2 4.040404 +157.9 8.080808 +205 5.050505 +216 12.121212 +218.6 39.393939 +234.2 100 +298.3 61.616162 + +# SampleName = N-Acetylmuramate +# InChI = InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 +# InChIKey = MNLRQHMNZILYPY-MKFCKLDKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.79056799996533 +# MSLevel = MS2 +# IonizedPrecursorMass = 292 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000001000001000100000011110010110000000000110100001010001001100011100011110010010011011111111110111000000000000000000000000000 +57.8 0.421179 +68 4.693141 +83.4 9.025271 +89 100 +142 43.742479 +151.8 0.180505 +201.9 1.383875 +204.1 0.361011 +234.9 0.481348 +292.3 0.722022 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.302704000015865 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +34.9 0.932836 +59.2 3.171642 +60.3 0.870647 +64.1 4.975124 +65.3 0.68408 +70.9 2.300995 +86.2 0.808458 +88.2 100 +93 0.559701 +108.9 0.186567 +136.6 0.435323 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.302704000015865 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +35 3.589744 +45 4.615385 +59.4 2.051282 +63.9 100 +65 5.128205 +70.7 11.794872 +87.9 90.769231 +90.2 2.051282 +92.5 2.564103 + +# SampleName = 2-Amino-2-methylbutanoate +# InChI = InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) +# InChIKey = GCHPUFAZSONQIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001000010000000010000001101100000011001000010000000100000000110100111111110010000000000000000000000000000 +58 0.490998 +59 3.600655 +116.2 100 + +# SampleName = N-Acetylaspartate +# InChI = InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +# InChIKey = OTCCIMWXFLJLIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.79638800001817 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010100000010001011100001010001001000011000100110000010000000111111110010000000000000000000000000000 +40 0.751073 +40.9 2.467811 +42 66.523605 +58.3 100 +59.2 9.120172 +70.1 1.072961 +71 4.828326 +71.3 1.93133 +88.4 32.725322 + +# SampleName = 2-Amino-3-phosphonopropionate +# InChI = InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +# InChIKey = LBTABPSJONFLPO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.7329860000029385 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001000000000000001000001000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +63.2 23.927765 +71 5.79383 +78 87.434161 +78.8 100 + +# SampleName = N-Acetylglucosamine 6-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1 +# InChIKey = BRGMHAYQAZFZDJ-RTRLPJTCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.99172200003932 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000000000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +97.2 0.318979 +199.1 1.355662 +238.8 0.239234 +240.5 0.558214 +267.6 0.558214 +282.2 2.15311 +300.4 100 + +# SampleName = 2-Amino-3-phosphonopropionate +# InChI = InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +# InChIKey = LBTABPSJONFLPO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.7329860000029385 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001000000000000001000001000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +77.8 0.038031 +78.6 0.106488 +121.9 0.038031 +131.8 0.121701 +150.2 7.187952 +168 100 + +# SampleName = Allantoate +# InChI = InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) +# InChIKey = NUCLJNSWZCHRKL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -47.27873600000976 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000110000100000000011000000000000000000000011010000000000000010100000000100010100001010011001000010000000110100010100100101111010010000000000000000000000000000 +42 0.389779 +45 0.259853 +59.1 1.472499 +71 5.846687 +72 6.582936 +72.5 0.389779 +89.1 100 +93 3.118233 +102.7 0.129926 +115.3 32.351667 +129.3 0.303162 +130.6 0.173235 +132 31.312256 +133.3 0.563014 +143.4 0.173235 +174.9 1.039411 + +# SampleName = N-Acetylglucosamine 6-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1 +# InChIKey = BRGMHAYQAZFZDJ-RTRLPJTCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.99172200003932 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000000000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +59.7 0.431034 +78.7 9.267241 +82.9 1.077586 +96.9 100 +99.8 1.724138 +138.9 8.405172 +199.2 3.232759 +282.5 1.293103 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.58724400000847 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +35.3 0.001406 +62.3 0.005272 +78.7 0.004921 +96.7 0.001054 +116.8 0.001054 +131.7 0.011951 +133.1 0.005624 +140.7 0.00246 +151.4 0.003515 +160 0.001757 +174.9 0.026011 +175.5 0.008787 +177.1 0.020035 +181.4 0.001757 +195.3 0.008436 +197.4 0.032689 +205.5 0.005272 +206.6 0.0587 +221.4 0.001406 +222.9 0.022847 +238 0.002812 +239.2 100 +399.6 0.018278 +400.4 0.001406 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.6726240000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +59 3.931204 +63.8 1.719902 +72.8 0.982801 +91.1 100 +107 61.670762 +117.2 3.931204 +118.7 4.668305 +123.1 0.737101 +150.2 22.358722 +155.3 1.228501 +165.5 2.457002 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.6726240000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +59.1 2.973978 +91 13.3829 +95 4.089219 +96.7 1.672862 +107.2 100 +110.6 0.929368 +113.2 0.557621 +117.2 1.115242 +124.9 1.672862 +134.8 3.159851 +137.5 0.743494 +150.1 8.178439 +150.4 4.64684 +155 77.137546 +156.4 2.973978 +165.1 43.30855 +180.7 1.115242 +182.2 0.929368 +182.9 3.903346 +187.1 0.743494 +210.9 2.60223 +247.3 74.535316 +254.1 0.557621 +269.2 0.371747 + +# SampleName = Bis(p-nitrophenyl)phosphate +# InChI = InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20) +# InChIKey = MHSVUSZEHNVFKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.3758780000093793 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000001110000000000000000000000100000001000100000110000010010111100100101100110111110101010001111011111000000000000000000000000000 +178 0.071548 +186.9 0.381588 +339.2 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.58724400000847 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +58.9 0.004871 +61.9 0.007577 +79.3 0.066569 +90.7 0.003247 +96.8 0.036261 +100.8 0.002706 +113 0.001082 +116.1 0.003788 +116.9 0.009742 +127.9 0.006495 +128.7 0.002706 +132.1 0.833469 +133.1 0.411322 +141.6 0.004871 +145.2 0.019484 +147.3 0.089841 +151.3 0.002706 +152.2 0.001624 +157.1 0.015154 +158.8 0.001624 +170.9 0.001624 +175.1 4.700438 +177 0.012448 +195.4 0.023813 +196.1 0.073064 +197.1 3.635872 +205.2 0.008659 +206.2 0.055745 +223 0.067652 +237.4 0.008659 +239.2 100 +399.6 0.011365 + +# SampleName = trans-Cinnamate +# InChI = InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H +# InChIKey = WBYWAXJHAXSJNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +59 0.029512 +84.8 0.025085 +86.9 0.224288 +100.9 0.023609 +103.2 9.374354 +119.1 0.01328 +129.1 0.056072 +145.5 0.010329 +146.5 4.344105 +147 100 +165.2 0.02656 + +# SampleName = trans-Cinnamate +# InChI = InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H +# InChIKey = WBYWAXJHAXSJNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +40.7 4.761905 +57.4 7.142857 +76.9 100 +100.8 23.809524 + +# SampleName = N-Acetyl-L-Leucine +# InChI = InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +# InChIKey = WXNXCEHXYPACJF-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.91734000000929 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100101010001001000010000000101000010010000111111110010000000000000000000000000000 +35.3 5.487805 +39.2 7.926829 +41.2 100 +42.3 51.219512 +43.2 11.585366 +45 11.585366 +58.3 71.341463 +65.9 31.097561 +68.5 5.487805 +69.3 2.439024 +79.9 6.097561 +82.1 20.731707 +84.4 6.097561 +85.1 3.04878 +112.8 1.219512 +130.3 23.170732 + +# SampleName = N-Acetylgalactosamine 6-sulfate +# InChI = InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1 +# InChIKey = WJFVEEAIYIOATH-JAJWTYFOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -39.47606000002679 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000011101101100000101001100001000000000111110010110001000100110100001010001101100111100111110010010101011011111110111000000000000000000000000000 +59.3 1.863354 +95.3 1.552795 +97 100 +99.9 2.795031 +138.9 47.204969 +141.7 1.552795 +154.2 1.863354 +165.8 1.242236 +184 3.416149 +199 89.130435 +282 8.385093 +300.6 13.354037 + +# SampleName = N-a-t-Boc-asparagine +# InChI = InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1 +# InChIKey = FYYSQDHBALBGHX-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.64561200001276 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001010000000001110010100000010100011100001010001001000011000000111100010010110111111110010000000000000000000000000000 +42.3 22.238061 +57.3 0.85531 +59.2 5.060584 +69.4 0.427655 +70.1 13.898788 +70.9 3.563792 +73.1 0.356379 +78.9 100 +89 0.356379 +96.1 2.209551 +96.9 43.763364 +113.2 33.927299 +113.8 2.708482 +139.1 1.069138 + +# SampleName = Benzoylformate +# InChI = InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) +# InChIKey = FAQJJMHZNSSFSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000001001000000000100100001010001010100101001111000000000000000000000000000 +59.1 0.35968 +77.2 10.925277 +86.7 0.02248 +93.3 0.020232 +95.2 0.024728 +96.7 0.013488 +103.2 0.008992 +105 9.515781 +107.4 0.017984 +116.1 0.020232 +121 0.782304 +123.1 0.03372 +130.9 0.01124 +148.1 0.065192 +148.9 100 +166.7 0.008992 + +# SampleName = N-Acetylglucosamine 1-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 +# InChIKey = FZLJPEPAYPUMMR-FMDGEEDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.99172200003932 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000100000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +59.7 0.138916 +79 100 +95.6 0.059536 +96.9 7.064894 +110.3 0.297678 +141.4 0.059536 +165.9 0.099226 +180.3 0.099226 +198.9 0.337369 +258.1 0.178607 +264.1 0.099226 +300.5 3.790435 +329 0.079381 +375 0.099226 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -135.36546800000337 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +41.3 26.923077 +41.9 37.179487 +58.2 100 +67.7 10.25641 +70.8 5.128205 +78.9 10.25641 +86.8 2.564103 +97 34.615385 +144.9 48.717949 + +# SampleName = N-a-t-Boc-asparagine +# InChI = InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1 +# InChIKey = FYYSQDHBALBGHX-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.64561200001276 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001010000000001110010100000010100011100001010001001000011000000111100010010110111111110010000000000000000000000000000 +42.2 18.731988 +57.5 0.360231 +59.1 3.314121 +68.3 0.144092 +70 5.835735 +70.4 1.585014 +71.1 0.864553 +78.9 100 +95.3 0.360231 +96 0.936599 +96.8 10.086455 +113 10.446686 + +# SampleName = N-Acetylglucosamine 1-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 +# InChIKey = FZLJPEPAYPUMMR-FMDGEEDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.99172200003932 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000100000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +59.3 0.059621 +78.8 17.931137 +96.9 9.211507 +99.4 0.044716 +153.8 0.074527 +166.6 0.089432 +184.3 0.402444 +199 1.326576 +219.4 0.059621 +241.9 0.149054 +257.8 0.119243 +264.6 0.491877 +282.5 0.775078 +300.3 100 +400.7 0.208675 +401.3 0.119243 + +# SampleName = N-Acetylhistidine +# InChI = InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 +# InChIKey = KBOJOGQFRVVWBH-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -72.76521199997887 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110011000000010001011100001011111001000010000010100101010101100111111111011000000000000000000000000000 +74.5 0.014802 +110.5 0.666075 +113.8 0.133215 +133.9 0.754885 +135.8 0.103612 +136.9 0.029603 +151.9 0.296033 +154.2 2.094435 +178.5 0.429248 +196.2 100 + +# SampleName = 3-Amino-3-(4-hydroxyphenyl)propionate +# InChI = InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = JYPHNHPXFNEZBR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721199998283 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000010000001110000000011001100011000000100011010101110111111011111000000000000000000000000000 +60.7 0.17762 +76.9 1.243339 +92 4.085258 +95.3 5.239787 +96.8 0.888099 +97.6 0.53286 +104 4.884547 +109.1 0.08881 +118.5 0.53286 +119.2 30.373002 +120.2 2.797513 +132.9 0.399645 +133.9 3.641208 +134.5 0.310835 +136 4.529307 +148.2 100 +149.7 0.35524 +152 0.222025 +180.3 33.83659 + +# SampleName = N-a-t-Boc-asparagine +# InChI = InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1 +# InChIKey = FYYSQDHBALBGHX-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.64561200001276 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001010000000001110010100000010100011100001010001001000011000000111100010010110111111110010000000000000000000000000000 +41.9 18.80706 +59.3 5.051735 +69.9 10.529519 +70.9 3.286671 +72.3 0.243457 +79 47.474133 +86.2 0.365186 +87.7 0.42605 +95.6 0.547778 +96.4 3.286671 +97 100 +113.1 79.245283 +114.2 11.929397 +139.2 9.068777 +148.9 0.243457 +157.1 0.42605 +170.8 6.573341 +231 0.182593 + +# SampleName = N-Acetylglucosamine 1-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 +# InChIKey = FZLJPEPAYPUMMR-FMDGEEDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.99172200003932 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000100000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +58.8 0.093721 +78.9 100 +85 0.04686 +96.7 2.65542 +110.4 0.265542 +149.6 0.03124 +329 0.124961 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -135.36546800000337 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +59 0.131368 +96.7 0.131368 +98.8 0.058386 +125.8 0.189753 +126.3 0.102175 +143.3 12.801051 +145.1 100 +155.2 0.963363 +156.2 0.20435 +172.3 0.613049 +199.3 0.175157 +216.2 37.863086 + +# SampleName = Allantoate +# InChI = InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) +# InChIKey = NUCLJNSWZCHRKL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -47.27873600000976 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000100000000011000000000000000000000011010000000000000010100000000100010100001010011001000010000000110100010100100101111010010000000000000000000000000000 +42 3.583062 +44.9 0.19544 +59.1 3.908795 +71.2 3.583062 +72.1 31.205212 +89.1 100 +92.9 1.498371 +115.2 5.798046 +132.1 0.846906 + +# SampleName = N-Acetylglucosamine 6-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1 +# InChIKey = BRGMHAYQAZFZDJ-RTRLPJTCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.99172200003932 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000000000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +78.8 100 +97.1 84.234234 +99.3 1.801802 +138.2 2.702703 + +# SampleName = Arabinose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1 +# InChIKey = PPQRONHOSHZGFQ-WDCZJNDASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.1 0.798334 +71 0.763624 +79 100 +95.6 0.208261 +96.9 10.725443 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.88481199998762 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +41.9 15.149393 +59.2 36.507937 +61 0.373483 +65.1 0.186741 +74.4 0.116713 +79 0.35014 +80.1 4.014939 +82.1 24.743231 +88.8 0.35014 +98.1 0.280112 +106.9 20.845005 +108 44.747899 +109.8 0.070028 +125 100 +126 0.723623 + +# SampleName = PARA-ANISIC ACID +# InChI = InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = ZEYHEAKUIGZSGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +59.1 47.058824 +92.4 100 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.01674000001049 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +59.3 2.913943 +60.8 0.217865 +62.2 8.714597 +64.2 1.770153 +77.1 0.108932 +79.4 0.925926 +80.1 100 +89.1 0.953159 +89.6 0.136166 +91.4 0.245098 +92.3 3.022876 +93.2 1.198257 +94.2 0.108932 +95.2 0.163399 +97 0.87146 +98.6 0.326797 +105.2 0.245098 +105.8 0.599129 +107.1 1.198257 +108 0.408497 +111 0.87146 +114.9 0.272331 +117 0.490196 +118.9 0.190632 +120 1.361656 +121.1 0.708061 +121.9 0.599129 +134.2 0.381264 +136.9 0.326797 +145.9 0.136166 +147.9 0.381264 +158.8 0.490196 +162.1 0.245098 +163.8 0.653595 +165.4 0.299564 +166.4 0.136166 +169.9 0.408497 +180.1 0.680828 +182.1 0.108932 +184.4 0.081699 +194.3 0.381264 +198.1 0.844227 +199 0.490196 +207.1 0.108932 +237.3 0.43573 +262.1 0.245098 + +# SampleName = 4-Acetylbutyrate +# InChI = InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) +# InChIKey = MGTZCLMLSSAXLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000100110100001001000001000100100000011000010110101100010000000000000000000000000000 +41.1 28.11245 +57.3 100 +58.9 5.170683 +69.1 0.502008 +81.2 0.401606 +83.2 0.200803 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -99.31430799997543 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +59.3 0.324304 +88.1 0.047692 +109.9 0.11446 +128.8 0.019077 +140.8 0.095383 +142.1 0.047692 +143.3 0.324304 +154 1.011064 +163.1 0.238459 +165.1 0.410149 +179 0.448302 +181.2 0.438764 +207.2 0.257535 +225.2 100 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.96437200000287 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +58.2 1.693122 +62 0.059524 +70 0.171958 +87.1 6.230159 +95.4 0.390212 +96.7 0.033069 +98.7 0.112434 +107 0.244709 +112.8 0.099206 +137.2 0.092593 +144.3 0.132275 +149.4 0.05291 +151 3.022487 +157.4 0.099206 +166.1 24.966931 +168 100 +178.1 1.025132 +179.3 0.026455 +181.8 0.013228 +192.4 0.033069 +195.2 5.661376 +197.2 0.072751 +205.2 0.185185 +206.1 1.157407 +221.6 0.112434 +222.3 0.330688 +223.3 0.846561 +239.3 75.297619 + +# SampleName = 4-Acetylbutyrate +# InChI = InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) +# InChIKey = MGTZCLMLSSAXLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000100110100001001000001000100100000011000010110101100010000000000000000000000000000 +41.2 6.728328 +45.5 0.108814 +57.3 100 +59 26.115343 +68.7 1.051868 +70.9 1.178818 +80.9 0.145085 +83.4 0.308306 +84.9 1.360174 +111.3 1.051868 + +# SampleName = N-Acetyl-L-Leucine +# InChI = InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +# InChIKey = WXNXCEHXYPACJF-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.91734000000929 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100101010001001000010000000101000010010000111111110010000000000000000000000000000 +35.1 0.04095 +58.8 0.008029 +104.4 0.036935 +110.9 0.010438 +112.1 0.190296 +127.9 0.163799 +130 13.047702 +171 0.008832 +172.2 100 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -99.31430799997543 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +42.1 5.088496 +51.8 0.663717 +58.2 36.946903 +59 7.964602 +65.8 1.99115 +67.2 10.176991 +69.8 2.433628 +72.3 5.309735 +74.2 3.318584 +78.7 2.212389 +80 75.442478 +81.1 100 +87.1 2.433628 +93.2 46.460177 +97.2 5.088496 +98 0.663717 +98.8 0.884956 +108.3 3.097345 +110 90.707965 +122.6 0.884956 +136.9 5.752212 +153.9 1.548673 + +# SampleName = 8-Anilino-1-naphthalene sulfonate +# InChI = InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) +# InChIKey = FWEOQOXTVHGIFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.3382760000668 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000010111000110101100100001110101100001011011111000000000000000000000000000 +59.1 1.219512 +97.2 2.439024 +118.8 0.853659 +178.7 3.292683 +259.9 0.365854 +298.5 100 + +# SampleName = PARA-ANISIC ACID +# InChI = InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = ZEYHEAKUIGZSGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +59.1 100 +77.1 1.993355 +87.3 5.980066 +92.3 8.305648 +107.2 69.10299 +122.4 1.993355 +135.9 36.54485 +151.3 19.269103 + +# SampleName = 5-AMINOVALERIC ACID +# InChI = InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +# InChIKey = JJMDCOVWQOJGCB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001001011000001100000001100101111111010010000000000000000000000000000 +57.2 0.60015 +58.2 0.60015 +68.1 2.850713 +69.7 0.675169 +71 0.225056 +72.2 0.675169 +86.8 0.525131 +98.2 1.575394 +99.1 0.375094 +99.4 0.300075 +116.2 100 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.96437200000287 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +39.8 0.027805 +42.1 0.305853 +58.1 34.227721 +59.1 0.125122 +70 2.224385 +70.9 0.083414 +72 1.626581 +81.2 0.34756 +81.5 0.069512 +83.8 0.125122 +87.4 8.994856 +90.7 0.166829 +94.9 3.433894 +97.3 0.305853 +101.1 0.180731 +107 3.586821 +110 0.083414 +113 0.069512 +121.2 0.125122 +121.8 0.097317 +122.4 0.111219 +123.6 0.097317 +131.9 0.709023 +132.6 0.291951 +136.9 0.917559 +144.5 0.180731 +147.3 0.069512 +149.4 0.319755 +150 0.611706 +151.1 18.212151 +157 0.041707 +166.3 16.307521 +168 100 +175.5 0.69512 +178.3 1.821215 +195 1.028778 +197.2 0.458779 +206.5 2.113166 +221 0.069512 +223 1.04268 +239.2 2.071458 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -80.88737199997809 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +33.3 1.104972 +42 70.797159 +46 0.394633 +59.3 2.841358 +68.4 9.234412 +72.1 0.789266 +72.9 2.762431 +73.9 10.181531 +79.4 0.394633 +80.7 0.789266 +82.3 0.710339 +82.8 1.026046 +85 0.552486 +91.3 2.446725 +92.8 2.209945 +93.9 0.947119 +95.1 8.602999 +96.3 2.367798 +97.4 4.893449 +98.1 0.868193 +99.4 0.394633 +100.9 0.631413 +103.3 5.288082 +104.8 0.710339 +109.1 1.578532 +110 2.131018 +111.3 7.4191 +113.1 1.026046 +114.3 0.23678 +114.9 0.23678 +119.5 0.631413 +120.9 0.710339 +122.3 78.768745 +124 1.420679 +127.1 0.552486 +129.8 5.051302 +132.8 2.446725 +133.4 1.420679 +134.9 6.787687 +136 0.947119 +136.8 0.789266 +139.2 23.283346 +139.7 1.815312 +140.5 0.552486 +145.3 0.947119 +146.9 0.47356 +148.3 2.367798 +149 0.315706 +150.7 0.47356 +152.9 4.340963 +154 5.682715 +156.3 44.277822 +157 0.552486 +163.5 17.127072 +165.4 12.707182 +166.2 100 +168.1 0.552486 +170.3 0.631413 +179.1 5.130229 +181.1 0.631413 +183.3 0.394633 +189.1 0.394633 +191.2 2.446725 +197.2 6.945541 +197.6 1.894238 +199.3 4.893449 +200.4 65.982636 +207 2.446725 +209.2 2.683504 +209.7 0.23678 +212.2 0.552486 +227.4 0.710339 +237.1 0.23678 +243.3 42.936069 +268 0.552486 +312.4 0.552486 +327.3 0.23678 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -94.16935200002285 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +59.1 0.428725 +59.4 0.214362 +74.4 0.071454 +78.7 0.428725 +79.1 1.178992 +90.3 0.214362 +96.7 0.107181 +105 0.285816 +106.1 11.218292 +117.3 4.751697 +118.2 0.285816 +119.1 0.928903 +132.1 37.048946 +133 100 +146.3 0.250089 +207.1 0.785995 +222.6 0.178635 +224.5 0.321543 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -135.36546800000337 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +58.2 2.207458 +70.3 0.085727 +78.6 0.12859 +87.3 0.214316 +97.2 3.986284 +99.2 1.628804 +113.9 0.428633 +126 1.650236 +126.4 1.17874 +127.3 0.150021 +141.3 0.492928 +143.3 11.851693 +145 100 +154.8 0.985855 +197.9 0.064295 +216.1 0.25718 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.58724400000847 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +41 0.013713 +42.3 0.750318 +59 0.039181 +66.9 0.013713 +69.3 0.070526 +75 0.035263 +76.2 5.444216 +77.1 1.72201 +77.9 0.317367 +79.3 0.385934 +80.1 2.482124 +81 0.193947 +83.2 0.109707 +90.2 0.20766 +90.9 0.066608 +92.3 0.099912 +93.1 0.019591 +94.9 0.011754 +96.8 0.076403 +104.1 0.417279 +105 8.876482 +105.9 0.109707 +107.3 0.029386 +114.3 0.16652 +115.3 0.395729 +116.2 4.742874 +117.1 10.692526 +118.2 0.048976 +119.1 0.050935 +120.3 0.047017 +121.3 0.02155 +129.1 0.025468 +129.9 0.446665 +130.4 0.221373 +132.1 100 +133 39.075326 +133.7 0.141052 +135.3 0.076403 +145.2 1.048095 +147.2 0.907043 +148 0.060731 +148.8 0.031345 +154.2 0.338917 +157.1 0.037222 +159.1 0.237046 +160.3 0.076403 +168.1 0.591635 +169 0.074444 +172.8 0.015672 +175.2 6.555 +195 0.852189 +196.3 5.18758 +197.3 11.977667 +206.2 0.097953 +207.1 0.019591 +237.7 0.011754 +239.2 2.135371 + +# SampleName = Ne-Acetyllysine +# InChI = InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +# InChIKey = DTERQYGMUDWYAZ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81637200000682 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011100011110011001001010000001100100011100101111111110010000000000000000000000000000 +44.6 0.064633 +54.9 0.025853 +58.2 0.52999 +58.5 0.103413 +73.6 0.090486 +96.9 0.517063 +97.6 0.064633 +99.1 0.336091 +111 0.206825 +114.3 0.193899 +125.1 0.271458 +125.9 1.072906 +126.7 0.206825 +128.1 1.525336 +138.9 1.072906 +141.1 3.373837 +143.2 6.657187 +145.1 53.179938 +169.5 0.41365 +185.2 0.090486 +187.3 100 + +# SampleName = N-a-t-Boc-asparagine +# InChI = InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1 +# InChIKey = FYYSQDHBALBGHX-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.64561200001276 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000010001010000000001110010100000010100011100001010001001000011000000111100010010110111111110010000000000000000000000000000 +42.2 3.812117 +59 2.3145 +69.6 0.476515 +70.3 0.442478 +71.2 0.170184 +78.9 4.186521 +86.2 0.510551 +87.7 0.204221 +88.9 0.238257 +95.8 0.646698 +96.9 100 +99.1 0.10211 +100.4 0.10211 +113.1 91.729067 +114.4 5.03744 +132.9 0.510551 +139.1 8.883594 +152.6 0.068074 +154.8 0.340368 +157 17.494894 +159.5 0.068074 +171.3 10.108918 +185.1 0.136147 +187.9 0.136147 +199.3 7.420014 +231.2 1.463581 + +# SampleName = Benzoylformate +# InChI = InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) +# InChIKey = FAQJJMHZNSSFSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000001001000000000100100001010001010100101001111000000000000000000000000000 +56.6 0.562852 +59.3 6.19137 +72.8 1.876173 +77 100 +78.8 2.06379 +92.3 2.06379 +92.6 0.938086 +121.1 0.562852 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -166.33124800000587 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +56 1.435621 +56.9 1.929116 +58.8 0.8524 +73 0.538358 +74 1.031853 +78.8 2.018843 +82.1 0.358905 +84.8 0.358905 +85.7 0.269179 +86 1.301032 +87.7 0.13459 +91.2 4.890085 +92.7 0.8524 +96.3 0.493495 +97.1 1.256169 +98.8 0.269179 +101.1 0.358905 +102.8 0.179453 +110.8 0.493495 +111.8 0.314042 +114.3 24.046658 +115.2 1.480485 +117.8 0.98699 +119.2 0.13459 +126.6 0.314042 +127.3 0.897263 +129.3 0.897263 +130 100 +131.1 3.409601 +133.2 14.31135 +140.4 1.256169 +141.9 0.493495 +142.3 0.717811 +144.2 25.572005 +148.2 3.768506 +153.1 1.166442 +154.9 0.314042 +158.2 1.525348 +170.3 1.7048 +171.1 0.897263 +172.4 0.179453 +173.2 0.583221 +176.3 1.121579 +180.2 0.493495 +187.3 0.179453 +188 3.005832 +193.1 1.794527 +218.4 0.672948 +227.9 0.089726 +230 1.166442 +245.3 1.659937 +246.5 3.67878 +261.3 0.493495 +263.3 6.280843 +271.4 0.897263 +289.3 0.269179 +307.4 22.476447 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.58724400000847 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +34.9 0.019272 +40.4 0.08351 +42 3.250466 +50.3 0.096358 +51.8 0.025695 +57.2 0.012848 +59.4 0.044967 +61.8 0.064238 +64.1 0.16702 +65.8 0.089934 +68.9 0.173444 +74.9 0.147748 +76.1 37.964926 +77.1 7.207554 +78 1.265498 +78.7 0.944305 +80.1 11.749213 +81.1 1.349008 +82.9 0.488212 +88.2 0.057815 +89.8 1.008544 +91 0.597418 +92 0.411126 +93 0.08351 +95.2 0.025695 +97.1 0.179868 +102.4 0.025695 +102.8 0.057815 +104.1 1.625233 +105 22.509154 +106.1 0.372583 +107.3 0.173444 +114 0.546027 +115.1 2.453909 +116.2 8.280337 +117.2 28.117171 +117.9 0.205563 +119.4 0.051391 +120.4 0.08351 +123 0.051391 +129.5 0.044967 +130.2 0.449669 +132.1 100 +133.1 34.027109 +133.7 0.134901 +134.3 0.051391 +135.2 0.122053 +143.1 0.032119 +145.1 2.351127 +147.2 0.141325 +148 0.032119 +154.2 0.314768 +157.5 0.044967 +159.3 0.706623 +159.5 0.077086 +168 1.239802 +169.1 0.044967 +175.1 0.481788 +195.4 0.828676 +196.1 1.381127 +197.3 2.762253 +239.1 0.077086 + +# SampleName = Benzoylformate +# InChI = InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) +# InChIKey = FAQJJMHZNSSFSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000001001000000000100100001010001010100101001111000000000000000000000000000 +58.8 0.974687 +72.8 0.254582 +74.8 0.036369 +77 100 +87.1 0.523713 +89.2 0.050916 +92.7 0.065464 +93 0.072738 +96.8 0.094559 +103 0.072738 +105.2 1.411114 +115.1 0.029095 +120.8 0.654641 +121.6 0.029095 +130.6 0.029095 +133.9 0.014548 +148.9 3.629619 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.96437200000287 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +42.1 5.330948 +45 0.178891 +58.2 100 +61.8 0.107335 +70 4.50805 +72.2 9.123435 +75.1 0.715564 +79.3 0.250447 +81.1 2.397138 +84.2 0.214669 +87.1 5.152057 +91.1 0.357782 +92.8 0.107335 +95.4 2.754919 +99.3 0.178891 +106.3 0.178891 +107.1 12.34347 +110.5 0.322004 +116 0.178891 +116.8 0.214669 +119.9 0.107335 +122.2 0.715564 +132.1 3.398927 +133.1 1.18068 +137.1 0.930233 +144.8 0.143113 +149.1 0.644007 +150 1.109123 +151.2 26.368515 +166.2 1.144902 +168.2 29.123435 +205.4 0.39356 +206.2 1.323792 +207 0.214669 +222.7 0.357782 +238.9 0.107335 + +# SampleName = Benzoylformate +# InChI = InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) +# InChIKey = FAQJJMHZNSSFSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000001001000000000100100001010001010100101001111000000000000000000000000000 +59 1.755279 +73.2 0.890359 +75.3 0.178072 +77 100 +87.4 0.356143 +92.2 0.178072 +92.8 0.203511 +121 0.407021 +149 0.534215 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.41527600000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +131 66.34757 +132 2.030297 +138.3 0.031559 +140.9 0.084157 +145.7 0.031559 +157 0.494425 +174.3 100 + +# SampleName = Acetylendicarboxylate +# InChI = InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8) +# InChIKey = YTIVTFGABIZHHX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.967456000007815 +# MSLevel = MS2 +# IonizedPrecursorMass = 113 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +44.8 17.647059 +59 100 + +# SampleName = N-Acetylgalactosamine 6-sulfate +# InChI = InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1 +# InChIKey = WJFVEEAIYIOATH-JAJWTYFOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -39.47606000002679 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000011101101100000101001100001000000000111110010110001000100110100001010001101100111100111110010010101011011111110111000000000000000000000000000 +58.8 1.101591 +92.9 0.367197 +97.3 7.099143 +136.9 0.489596 +139.1 2.570379 +155.2 0.979192 +169.5 0.367197 +184.7 0.367197 +199 26.315789 +281.9 11.505508 +300.4 100 + +# SampleName = N-Acetylglucosamine 1-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 +# InChIKey = FZLJPEPAYPUMMR-FMDGEEDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.99172200003932 +# MSLevel = MS2 +# IonizedPrecursorMass = 300 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000100000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +78.9 100 +97 1.646931 +110.3 0.13611 +118.3 0.054444 + +# SampleName = N-Acetyl-L-Leucine +# InChI = InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +# InChIKey = WXNXCEHXYPACJF-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.91734000000929 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100101010001001000010000000101000010010000111111110010000000000000000000000000000 +35.2 0.042634 +43.2 0.007279 +58.1 0.249563 +58.8 0.011438 +73.7 0.013518 +78.4 0.006239 +82.2 0.320273 +84.3 0.06863 +84.8 0.032235 +88.9 0.00312 +89.6 0.005199 +99.1 0.016638 +100.3 0.005199 +104.2 0.071749 +110.2 0.054072 +112 0.183013 +113.1 0.027036 +126.3 0.020797 +128.1 2.358373 +128.6 0.189252 +130.1 100 +131.5 0.00312 +154.1 0.048873 +172.3 8.895891 + +# SampleName = 2-Amino-3-phosphonopropionate +# InChI = InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +# InChIKey = LBTABPSJONFLPO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.7329860000029385 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001000000000000001000001000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +63.1 10.169492 +71 11.45213 +77.5 5.955108 +78.1 100 +78.9 58.497481 +107.4 0.229043 +131.5 0.503894 +149.8 0.274851 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -135.36546800000337 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +41.1 2.067183 +42.3 2.45478 +58.2 16.666667 +66.6 0.387597 +67.7 0.645995 +70.2 0.904393 +97.1 14.470284 +99.2 3.488372 +126.3 3.229974 +141.1 1.421189 +143.1 4.909561 +145 100 + +# SampleName = Ne-Acetyllysine +# InChI = InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +# InChIKey = DTERQYGMUDWYAZ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81637200000682 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011100011110011001001010000001100100011100101111111110010000000000000000000000000000 +41.9 0.636943 +45.3 1.592357 +58.2 14.490446 +67.7 0.159236 +69.8 0.37155 +72.2 0.583864 +74.1 0.265393 +97.1 6.900212 +99.2 1.645435 +111.4 1.11465 +113.9 2.016985 +125.7 2.813163 +126.3 1.220807 +127 0.477707 +128.1 3.078556 +139.1 5.944798 +141 4.617834 +143.2 5.254777 +145.2 100 +187.2 14.490446 + +# SampleName = trans-Cinnamate +# InChI = InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H +# InChIKey = WBYWAXJHAXSJNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +41.3 1.369863 +56.8 3.131115 +58.7 1.174168 +77.2 100 +101.1 4.696673 +102.8 4.696673 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -166.33124800000587 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +59.1 0.200615 +86.1 0.133743 +91.4 0.173867 +93.2 0.227364 +97.1 0.133743 +101 0.09362 +111.3 0.173867 +114 1.645045 +128.9 0.240738 +130.1 8.358968 +130.5 0.909456 +133 1.457804 +140.7 0.361107 +141.2 0.294236 +144.1 4.600776 +148.3 0.254113 +152.9 0.066872 +158 0.133743 +165.2 0.026749 +170 0.267487 +172.3 0.254113 +173.3 0.320984 +176 0.30761 +177.2 0.053497 +188.2 1.283937 +193.5 0.147118 +205.2 0.053497 +210.1 0.053497 +218.1 0.09362 +230.5 1.297312 +245.8 0.481477 +246.5 0.815835 +247.5 0.21399 +252.2 0.120369 +253.5 0.080246 +261.3 0.120369 +263.2 6.165574 +271.6 0.200615 +278 0.026749 +289.4 0.280861 +307.4 100 + +# SampleName = BENZOIC ACID +# InChI = InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) +# InChIKey = WPYMKLBDIGXBTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +59.3 5.309735 +77 100 +91 6.19469 +92.2 23.893805 +92.4 17.699115 +93.4 39.823009 +120 7.079646 +121.3 24.778761 + +# SampleName = CARBAZOLE +# InChI = InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H +# InChIKey = UJOBWOGCFQCDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.22328800000332 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001100101100001000011101000000000000000000000000000 +122.2 0.029609 +130.1 0.118434 +133.1 0.059217 +165 0.053295 +166.1 100 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1 +# InChIKey = WIIZWVCIJKGZOK-IUCAKERBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.05084399998168 +# MSLevel = MS2 +# IonizedPrecursorMass = 321 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +59.3 2.891755 +61.9 0.078156 +77.2 5.549043 +78.8 0.273544 +83.9 0.586166 +91.2 8.55803 +93.3 1.172333 +95 5.23642 +97 4.337632 +99 6.682298 +105 1.016022 +108.9 5.23642 +110.9 0.429855 +113.2 3.634232 +115.1 1.0551 +116.9 0.273544 +117.3 0.273544 +118.1 0.156311 +118.9 0.234467 +120.9 1.484955 +123 0.664322 +125.7 1.797577 +126 2.852677 +126.7 5.744431 +131.5 0.547089 +132.8 0.508011 +133.2 0.468933 +134 0.664322 +137.1 2.071122 +139.2 0.547089 +141.1 34.701055 +142.8 0.273544 +146 0.625244 +147.3 11.840563 +148.4 1.953888 +151.2 8.362642 +152.2 100 +154.7 0.898789 +157.1 1.250488 +159.1 0.625244 +161.2 1.328644 +164.3 0.508011 +165.1 1.172333 +166 0.312622 +167.8 0.312622 +168.3 0.429855 +169.1 0.117233 +173.1 0.3517 +175.2 0.429855 +176.2 18.87456 +177 0.508011 +178.1 0.312622 +179 2.26651 +181.1 1.211411 +183.3 0.156311 +186.9 0.547089 +192.9 0.234467 +194.5 30.832356 +195.4 0.7034 +197.8 0.547089 +200.9 0.3517 +202.8 0.195389 +205.3 0.898789 +205.9 0.234467 +207.1 0.781555 +212 0.117233 +217.4 0.625244 +219.3 3.126221 +221.1 1.0551 +223.6 0.390778 +225 0.195389 +226.9 0.117233 +229.1 10.66823 +231.4 1.133255 +237.1 2.383744 +238.8 1.367722 +243.2 0.195389 +245.4 2.383744 +249.5 8.323564 +257.2 50.410317 +261.2 6.877687 +261.4 4.650254 +275.4 8.792497 +277.4 0.468933 +285.3 2.500977 +289.2 0.859711 +321.3 36.811254 + +# SampleName = CHLORZOXAZONE +# InChI = InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) +# InChIKey = TZFWDZFKRBELIQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.219951999990599 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000010000000000000000010001000000011000010101110010010001001101011100000010010100011000001010001101011111000000000000000000000000000 +97.1 0.001853 +109.8 0.008801 +123.3 0.009264 +124.3 0.001853 +132 0.166748 +135 0.002316 +166.7 0.018991 +168 100 +168.5 10.083189 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.80615600005603 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +44.9 1.007958 +58.6 0.530504 +59 3.236074 +67.1 2.068966 +69.1 0.583554 +71 1.962865 +72.9 1.007958 +78.8 1.485411 +80.9 2.228117 +82.8 3.076923 +85.2 37.718833 +87.1 5.570292 +91.4 0.636605 +93.2 25.145889 +97.4 1.485411 +98.9 2.599469 +100.7 0.371353 +106.9 2.811671 +107.8 0.636605 +109.2 2.493369 +111.2 6.312997 +113 1.37931 +115 0.424403 +116.8 0.795756 +126.8 10.875332 +129.1 0.848806 +133 4.562334 +133.8 8.965517 +135.1 71.140584 +137 2.917772 +142.7 0.265252 +145.1 0.371353 +152.6 0.530504 +155.1 1.220159 +161 4.562334 +170.9 2.122016 +172.9 5.729443 +179.3 3.607427 +191.2 100 + +# SampleName = TRANS-ORTHO-COUMARIC ACID +# InChI = InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H +# InChIKey = PMOWTIHVNWZYFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +59.1 0.101895 +88.5 0.030569 +91 0.061137 +118.5 0.978194 +118.9 31.883024 +141.4 0.040758 +162.2 0.142653 +163.1 100 + +# SampleName = 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID +# InChI = InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ +# InChIKey = NGSWKAQJJWESNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +34.9 0.211135 +37.1 0.233359 +59.1 0.244472 +91.1 13.301478 +93.4 0.233359 +106.9 0.077786 +117.4 0.055562 +118.5 1.889099 +119.1 100 +129.2 0.088899 +135 0.288921 +163.1 26.880765 + +# SampleName = 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID +# InChI = InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ +# InChIKey = NGSWKAQJJWESNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +35 5.744681 +37.2 4.893617 +41.8 0.851064 +65.2 10.851064 +89 2.765957 +91.1 14.893617 +92 7.021277 +93.1 100 +104 4.680851 +116.3 1.489362 +116.9 26.595745 +119 60.425532 +161.5 0.638298 + +# SampleName = Bis(p-nitrophenyl)phosphate +# InChI = InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20) +# InChIKey = MHSVUSZEHNVFKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.3758780000093793 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000001110000000000000000000000100000001000100000110000010010111100100101100110111110101010001111011111000000000000000000000000000 +78.9 25.676721 +107.9 23.743233 +138 100 +154.8 1.392111 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.985779999990086 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +40.2 12.05074 +41.9 100 +50.4 2.536998 +63.1 1.479915 +64.6 2.536998 +65.4 0.634249 +67 79.069767 +67.6 4.016913 +91.7 0.845666 +110.3 3.805497 + +# SampleName = N-Acetylmuramate +# InChI = InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 +# InChIKey = MNLRQHMNZILYPY-MKFCKLDKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.79056799996533 +# MSLevel = MS2 +# IonizedPrecursorMass = 292 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000001000001000100000011110010110000000000110100001010001001100011100011110010010011011111111110111000000000000000000000000000 +43.1 8.735632 +44.9 1.609195 +55.1 6.666667 +57.9 9.655172 +59.1 2.528736 +68.1 20.91954 +71.3 1.37931 +83.1 1.149425 +86.8 0.91954 +89.2 100 +126.8 2.758621 + +# SampleName = Benzyl succinate +# InChI = InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1 +# InChIKey = GTOFKXZQQDSVFH-SECBINFHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.28286399998728 +# MSLevel = MS2 +# IonizedPrecursorMass = 207 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100000000001001000011000100110001010001000110101001111000000000000000000000000000 +59 0.470744 +70.9 0.132506 +79.3 0.062766 +91.3 4.299463 +91.9 0.132506 +97.9 1.513355 +115.3 0.031383 +117.1 0.439361 +117.5 0.062766 +119.2 3.884511 +124.7 0.041844 +127 0.017435 +129.7 0.027896 +135.8 0.013948 +143.3 0.031383 +145 3.169677 +146.8 0.062766 +161.3 0.017435 +163.2 100 +171.2 0.230142 +179.3 0.03487 +181.3 0.038357 +189.2 7.134389 +207.2 37.30037 + +# SampleName = 8-Anilino-1-naphthalene sulfonate +# InChI = InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) +# InChIKey = FWEOQOXTVHGIFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.3382760000668 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000010111000110101100100001110101100001011011111000000000000000000000000000 +79.9 100 +96.9 19.411765 +111.3 1.764706 +142.5 2.352941 +156.9 8.235294 +158.2 16.470588 +216.2 17.058824 +218.1 7.647059 +234.2 6.470588 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.01674000001049 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +59.1 3.107238 +62.2 0.682077 +77.2 0.644183 +78.4 0.530504 +80 100 +91.1 0.530504 +92.3 2.955665 +93.2 1.288367 +96.8 2.084123 +98.8 0.530504 +105 0.378931 +107.9 0.947329 +108.3 1.364153 +111.1 1.591512 +115.5 0.378931 +117.2 8.639636 +119 1.364153 +119.5 0.227359 +120.9 0.530504 +122.4 0.189466 +134 0.075786 +136.1 0.303145 +137.2 1.439939 +139.1 0.757863 +141.1 1.93255 +148 0.341038 +151.8 0.341038 +153.5 0.189466 +154.8 0.644183 +156.1 3.827207 +156.9 0.757863 +158.9 0.530504 +161.1 0.341038 +162.1 2.917772 +163.2 0.985222 +164.1 1.970443 +165.3 1.970443 +166 0.757863 +167.3 0.265252 +170.4 0.227359 +173.4 0.378931 +176.9 0.189466 +177.2 0.416825 +178.5 1.856764 +179.2 1.667298 +179.7 0.189466 +184.1 0.530504 +187.5 0.341038 +194.3 0.454718 +197.5 0.378931 +198.2 1.780978 +199.4 1.212581 +205.6 0.303145 +207.2 31.754452 +208.3 2.235695 +209.2 0.378931 +214.7 0.113679 +220.9 0.303145 +223.4 1.174687 +226.4 1.32626 +227 1.553619 +229.3 0.795756 +231.3 0.454718 +237.3 2.841986 +238.1 11.443729 +241 0.265252 +241.9 0.341038 +242.2 0.265252 +245.4 0.265252 +253.5 0.265252 +254.4 0.227359 +255.5 2.65252 +256.3 1.743085 +259.1 0.795756 +262.1 4.054566 +271 1.288367 +276.9 0.075786 +281.2 0.075786 +288.2 0.151573 +301.3 0.227359 +303.6 0.189466 +306.6 1.705191 +319.3 8.071239 +363.5 11.82266 + +# SampleName = HEXANOIC ACID +# InChI = InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) +# InChIKey = FUZZWVXGSFPDMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001001001000000100000001000000110101100010000000000000000000000000000 +58.8 0.017237 +70.9 0.129855 +72.7 0.003447 +97.3 0.064353 +114.1 0.050563 +115.1 100 +133.1 0.040221 + +# SampleName = TRANS-ORTHO-COUMARIC ACID +# InChI = InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H +# InChIKey = PMOWTIHVNWZYFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +40.9 8.482143 +42.9 3.571429 +65.3 37.946429 +74.7 2.232143 +89.3 9.821429 +91.1 16.964286 +92.3 1.785714 +93.1 100 +117.3 33.482143 +119 28.125 + +# SampleName = CARBAZOLE +# InChI = InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H +# InChIKey = UJOBWOGCFQCDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.22328800000332 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001100101100001000011101000000000000000000000000000 +34.8 0.052379 +121 0.034919 +129.9 0.087298 +132.9 0.052379 +136.1 0.113488 +149.5 0.165866 +151 0.069838 +166.1 100 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 211485.0661859546 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +58.8 0.237624 +116.2 1.425743 +158.7 0.316832 +177 37.742574 +201.3 0.435644 +243.3 0.356436 +244.8 0.435644 +255 0.435644 +259.4 0.316832 +272.7 0.316832 +273.3 0.118812 +302.3 100 +303.3 0.19802 +341.6 0.316832 +362.3 0.158416 +423.2 5.108911 + +# SampleName = CARBAZOLE +# InChI = InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H +# InChIKey = UJOBWOGCFQCDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.22328800000332 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001100101100001000011101000000000000000000000000000 +88.8 0.967118 +90.3 2.514507 +114 1.934236 +115.9 15.667311 +140.2 26.692456 +164.2 23.210832 +165 35.783366 +166.1 100 + +# SampleName = N-Carbamylglutamate +# InChI = InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 +# InChIKey = LCQLHJZYVOQKHU-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.6954200000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000000000001100010000000010100011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +44.8 1.851852 +59.1 10.774411 +82.9 0.3367 +102.2 19.191919 +127.4 2.609428 +128 35.10101 +129 24.747475 +131 2.777778 +143.4 4.377104 +146.2 100 +156.9 0.505051 +172.1 0.3367 +189.4 1.430976 + +# SampleName = ORTHO-CHLOROBENZOIC ACID +# InChI = InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) +# InChIKey = IKCLCGXPQILATA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.468919999989112 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35.2 58.082976 +56.9 0.858369 +59 11.158798 +72.7 1.645207 +75 9.728183 +79 1.072961 +84.8 0.214592 +95 5.937053 +97.1 47.2103 +111.2 100 +119 9.871245 +137.1 0.858369 +155.2 20.100143 + +# SampleName = ORTHO-CHLOROBENZOIC ACID +# InChI = InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) +# InChIKey = IKCLCGXPQILATA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.468919999989112 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35.2 100 +56.8 2.29682 +59 7.95053 +76.6 0.706714 +79.7 8.303887 +79.9 11.30742 +82 1.766784 +95.2 3.886926 +97 40.812721 + +# SampleName = ORTHO-CHLOROBENZOIC ACID +# InChI = InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) +# InChIKey = IKCLCGXPQILATA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.468919999989112 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35.2 100 +57.1 5.194805 +58.8 9.090909 +72.9 1.180638 +74.9 3.896104 +79 3.069658 +80.1 3.187721 +81.9 0.354191 +94.8 4.72255 +97 54.545455 +111 3.305785 +119.2 1.652893 +137.1 0.354191 + +# SampleName = CHLORZOXAZONE +# InChI = InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) +# InChIKey = TZFWDZFKRBELIQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.219951999990599 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000010000000000000000010001000000011000010101110010010001001101011100000010010100011000001010001101011111000000000000000000000000000 +35.3 0.014027 +76.2 0.024937 +89 0.004676 +104.1 0.026495 +107.9 0.001559 +109.8 0.063901 +114.6 0.003117 +123.4 0.011689 +124.8 0.022599 +130.7 0.004676 +131.9 10.261526 +150.8 0.003117 +152.9 0.010131 +165.3 0.004676 +166.8 0.049874 +167.6 15.554378 +168 100 + +# SampleName = CHLORZOXAZONE +# InChI = InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) +# InChIKey = TZFWDZFKRBELIQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.219951999990599 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000010000000000000000010001000000011000010101110010010001001101011100000010010100011000001010001101011111000000000000000000000000000 +35.2 14.484175 +42 3.128775 +49.3 0.277845 +50.2 3.744866 +54.1 0.157043 +58.9 0.02416 +61.1 0.084561 +62.7 0.108722 +76.2 32.773617 +77.2 0.881856 +79 0.193283 +80.2 0.048321 +81.9 0.869775 +88.6 0.193283 +89.1 3.249577 +95.5 0.096642 +104.2 6.523315 +105 0.736893 +125.1 0.918096 +131 0.181203 +131.9 100 +168 13.505678 + +# SampleName = CHLORZOXAZONE +# InChI = InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) +# InChIKey = TZFWDZFKRBELIQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.219951999990599 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000010000000000000000010001000000011000010101110010010001001101011100000010010100011000001010001101011111000000000000000000000000000 +35.2 1.582543 +42.2 0.213346 +50.2 0.048611 +62.7 0.018904 +76.1 6.089821 +77.1 0.064814 +78.7 0.037808 +81 0.027006 +88.3 0.048611 +89.3 0.261957 +94.8 0.010802 +104.1 2.136164 +105.2 0.270059 +110 0.035108 +115.3 0.010802 +124.8 0.521213 +130.4 0.027006 +131.9 100 +133 0.013503 +166.4 0.037808 +168.1 65.978017 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1 +# InChIKey = WIIZWVCIJKGZOK-IUCAKERBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.05084399998168 +# MSLevel = MS2 +# IonizedPrecursorMass = 321 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +35.2 5.242137 +42.1 1.347978 +45.9 0.549176 +47 0.549176 +54.2 0.149775 +59.1 17.57364 +69.9 0.449326 +70.8 0.898652 +74.8 0.1997 +77 8.287569 +77.9 1.397903 +79.1 2.096855 +83 2.396405 +84.2 1.397903 +85.4 0.349476 +91 3.045432 +92.9 1.497753 +95.2 0.998502 +96.4 0.349476 +96.8 15.277084 +97.9 0.549176 +99 12.181727 +100.8 0.249626 +103 0.149775 +105 1.347978 +106.2 1.497753 +106.6 0.349476 +109.3 0.149775 +110.9 0.249626 +111.4 0.499251 +113.1 6.64004 +114.8 0.898652 +117 0.698952 +117.9 2.096855 +118.4 1.347978 +120.9 12.631053 +121.9 0.149775 +123.1 0.499251 +126.1 1.248128 +126.9 3.494758 +129.2 0.249626 +130.4 0.349476 +131.8 0.399401 +133.2 0.349476 +134.3 0.549176 +135 0.249626 +136.8 1.048427 +137.2 1.597604 +138.8 1.597604 +141.2 14.128807 +146 1.497753 +146.9 1.997004 +148 6.140789 +148.3 3.894159 +149.4 0.449326 +151.4 26.510235 +152.1 100 +154.8 0.149775 +156.8 0.599101 +159.1 1.547678 +160.3 0.1997 +161.2 1.148278 +163 0.299551 +164.9 1.098352 +169.2 0.649026 +174.9 0.549176 +176 11.732401 +177.2 0.998502 +178.1 0.149775 +179.1 2.945582 +187.1 2.596106 +189.1 0.149775 +191.6 0.349476 +194.4 1.647529 +195.7 0.149775 +203.1 0.349476 +205.5 0.349476 +214.9 0.149775 +219.1 0.748877 +229.1 1.847229 +231 0.349476 +249.7 0.649026 +257.1 0.998502 +261.5 6.440339 +275.5 0.798802 +285.3 0.449326 +321.2 0.449326 + +# SampleName = CROTONIC ACID +# InChI = InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ +# InChIKey = LDHQCZJRKDOVOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 85 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000100000000001001000000000000100000000000000100101100010000000000000000000000000000 +40.9 100 + +# SampleName = Canavanine +# InChI = InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 +# InChIKey = FSBIGDSBMBYOPN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -83.66424400003325 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001100000000000000000100000000001000000000000001010000011000001000001100110100001010100101100000110011101000011000001100100011100101111111010010000000000000000000000000000 +41 72.857143 +43.1 5.714286 +44.9 8.571429 +55.4 55.714286 +56.5 100 +57.1 28.571429 +58.2 28.571429 +59 25.714286 +71.9 41.428571 +74.1 38.571429 +99.1 28.571429 +99.4 8.571429 +100.6 22.857143 +115.9 10 +118 24.285714 + +# SampleName = Canavanine +# InChI = InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 +# InChIKey = FSBIGDSBMBYOPN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -83.66424400003325 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001100000000000000000100000000001000000000000001010000011000001000001100110100001010100101100000110011101000011000001100100011100101111111010010000000000000000000000000000 +41.3 100 +54.9 81.818182 +56.2 54.545455 +57.8 24.242424 +58.9 15.151515 +71.9 21.212121 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 211485.0661859546 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +115.8 0.276158 +177 7.85517 +273.3 0.245474 +302.4 8.898435 +363.3 0.521632 +423.2 100 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 211485.0661859546 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +79 7.535211 +116.3 1.056338 +132.1 0.422535 +159 11.267606 +176.9 38.169014 +243 0.492958 +259.1 0.774648 +284.2 9.295775 +302.4 100 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +58.9 0.048651 +73.1 0.064868 +85.2 0.881129 +87.3 1.686578 +89.1 0.070274 +101 0.713552 +103 0.324342 +128.7 1.697389 +146.3 0.345965 +147 100 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -99.31430799997543 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +59 2.831858 +66.8 0.247788 +81.2 0.318584 +87 0.814159 +88.3 8.247788 +93 1.628319 +97.3 0.283186 +99 0.318584 +107.1 0.247788 +110 58.902655 +127.1 4.99115 +133.9 0.318584 +135.7 0.530973 +137.3 2.761062 +139.2 0.389381 +143.2 4.778761 +145.9 0.318584 +152.1 0.743363 +154.2 100 +163 23.646018 +164.2 1.663717 +165.4 0.672566 +179.5 1.734513 +181.1 7.256637 +207.3 2.79646 +208.3 0.353982 +225.2 81.946903 + +# SampleName = trans-Cinnamate +# InChI = InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H +# InChIKey = WBYWAXJHAXSJNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +56.8 0.076628 +58.7 0.120416 +70.6 0.032841 +72.7 0.021894 +77.2 1.050903 +85.2 1.20416 +87.3 1.756979 +89.1 0.082102 +100.7 0.207991 +101.7 0.038314 +103 100 +119.2 0.087575 +129 0.295567 +147 12.993979 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.41527600000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +42 0.126582 +85 0.126582 +85.5 0.079114 +113.2 0.126582 +114.3 0.268987 +115.1 0.316456 +130.4 1.400316 +131 100 +132.1 3.496835 +143.6 0.023734 +146.1 0.126582 +156.9 0.205696 +159 0.292722 +174.2 2.405063 + +# SampleName = CROTONIC ACID +# InChI = InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ +# InChIKey = LDHQCZJRKDOVOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 85 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000100000000001001000000000000100000000000000100101100010000000000000000000000000000 +41.2 0.579087 +84.5 0.863961 +85.2 100 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.58724400000847 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +40.9 0.010412 +41.9 0.197819 +48.4 0.010412 +58.9 0.05466 +62 0.023426 +69 0.070278 +76.2 0.270699 +77.2 0.390432 +78 0.104115 +78.7 0.46071 +80 0.616882 +90.2 0.01822 +95.9 0.010412 +96.9 0.22645 +98.9 0.01822 +103.3 0.015617 +104.1 0.028632 +105 1.952159 +106 0.033837 +115.1 0.039043 +116.2 0.82251 +117 4.414482 +118.4 0.05466 +118.9 0.070278 +128.7 0.020823 +130.2 0.390432 +130.5 0.104115 +132.1 100 +133 48.608761 +133.7 0.124938 +145.1 1.50967 +147.1 4.391057 +147.9 0.028632 +148.5 0.013014 +151.2 0.033837 +152.8 0.013014 +153.8 0.260288 +157.4 0.150967 +158.9 0.057263 +159.3 0.080689 +160.4 0.148364 +168.2 0.085895 +168.7 0.015617 +171.6 0.013014 +173.4 0.03644 +175.2 66.092298 +195.8 1.465421 +196.7 11.335537 +197.2 59.572087 +206.4 0.372212 +223.3 0.163981 +237.7 0.033837 +238.3 0.080689 +239.2 88.916942 + +# SampleName = PARA-CHLOROBENZOIC ACID +# InChI = InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = XRHGYUZYPHTUJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.468919999989112 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35 17.975567 +59 9.598604 +72.9 1.396161 +79 1.22164 +80.1 2.094241 +95.2 8.551483 +97.3 2.443281 +110 1.04712 +111 100 +118.8 36.125654 + +# SampleName = CROTONIC ACID +# InChI = InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ +# InChIKey = LDHQCZJRKDOVOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 85 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000100000000001001000000000000100000000000000100101100010000000000000000000000000000 +41.4 100 +85.1 47.058824 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.44949600000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +38.2 0.158949 +40.3 0.052983 +41.9 0.317898 +51.6 0.169545 +55.4 0.741761 +64.7 0.095369 +65.9 28.960475 +67.1 6.453322 +68.1 0.646392 +79 64.798135 +79.9 0.180142 +84.9 0.052983 +89 0.095369 +91.1 0.296704 +92.3 9.0071 +93 0.582812 +94.1 69.185122 +95.1 0.794744 +97.1 0.40267 +106.4 0.381477 +107 56.130126 +108 0.423864 +109 8.297128 +117 0.06358 +119.9 5.308891 +121 4.334004 +122.1 87.549009 +134.1 0.635795 +135 100 +136 9.166049 +162.1 0.084773 +163.3 0.519233 +164 61.873477 +177.3 0.03179 +179 5.255908 + +# SampleName = CITRACONIC ACID +# InChI = InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H +# InChIKey = HNEGQIOMVPPMNR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +34.6 0.004132 +44.8 0.005509 +72.9 0.002754 +79.7 0.015149 +82.8 0.030298 +85.1 27.552299 +93.1 0.006886 +96.7 0.005509 +111.5 0.055088 +127.2 0.00964 +128.5 8.194351 +129 100 + +# SampleName = CARBAZOLE +# InChI = InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H +# InChIKey = UJOBWOGCFQCDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.22328800000332 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001100101100001000011101000000000000000000000000000 +122.3 0.10794 +150 0.239866 +150.8 0.07196 +164.2 0.095946 +165.3 1.103382 +166.1 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.38409999999544 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +58.6 7.8125 +67 7.8125 +69.3 45.3125 +83 100 +110.1 23.4375 +110.5 21.875 +111.1 18.75 +121.7 7.8125 +123.9 4.6875 +124.9 14.0625 +152.1 9.375 +154 10.9375 + +# SampleName = Azetidine-2-carboxylate +# InChI = InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1 +# InChIKey = IADUEWIQBXOCDZ-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 3 +# MolecularFingerPrint = 000000010010000000000000000000000000000000000000000001000000000000000000001000000100000001100010000100010000001100000100111001001010000011100000001101101111111010011000000000000000000000000000 +71.1 1.148106 +71.8 2.181401 +99.9 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.44949600000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +59.2 0.004224 +89.1 0.009152 +93.6 0.00352 +96.9 0.10771 +119 0.006336 +122.2 0.040127 +135.3 0.030975 +142.7 0.002112 +164.1 0.258363 +178.2 0.030271 +179.2 100 + +# SampleName = N-Carbamoyl-L-Aspartic acid +# InChI = InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 +# InChIKey = HLKXYZVTANABHZ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.04535599998826 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000011000000000000000000000011000000000001100010100000010100011100001010011001000011000100110100010100100111111010010000000000000000000000000000 +45 0.736842 +58.6 0.947368 +71.1 1.578947 +72.7 0.315789 +78.5 0.631579 +85.9 0.210526 +88.1 15.052632 +93.3 6 +113.8 2.631579 +114.8 16.105263 +131.8 100 +158.3 1.052632 +175.1 2.421053 + +# SampleName = N-Carbamoyl-L-Aspartic acid +# InChI = InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 +# InChIKey = HLKXYZVTANABHZ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.04535599998826 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000011000000000000000000000011000000000001100010100000010100011100001010011001000011000100110100010100100111111010010000000000000000000000000000 +41.8 7.446809 +58.3 3.191489 +71 30.851064 +78.9 3.191489 +88.2 100 +114.7 8.510638 +115 9.574468 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.44949600000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +65.6 0.143281 +66.1 0.779312 +66.9 0.510222 +68.1 0.125808 +79.1 4.798183 +84.9 0.013979 +91.2 0.045431 +91.9 0.625546 +92.8 0.062904 +94.2 14.684606 +94.8 0.087367 +97.1 0.202691 +107.3 2.959986 +109.3 2.114276 +117.1 0.024463 +120 0.831732 +122.1 74.667133 +134.4 0.468286 +135.1 19.493273 +136.1 3.854622 +140.4 0.097851 +161.8 0.024463 +164.1 100 +177 0.038441 +178.1 0.090861 +179.2 44.574524 + +# SampleName = N-Acetylmuramate +# InChI = InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 +# InChIKey = MNLRQHMNZILYPY-MKFCKLDKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.79056799996533 +# MSLevel = MS2 +# IonizedPrecursorMass = 292 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000001000001000100000011110010110000000000110100001010001001100011100011110010010011011111111110111000000000000000000000000000 +89.2 44.664237 +142.1 14.003123 +202.4 37.480479 +235.3 0.884956 +292.4 100 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.38409999999544 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +67.3 100 +81 38.461538 +83.4 100 + +# SampleName = 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID +# InChI = InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ +# InChIKey = NGSWKAQJJWESNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +58.6 0.019752 +59.3 0.093823 +91.1 6.118216 +116.6 0.014814 +118.9 7.095946 +127.3 0.019752 +127.8 0.039504 +134.8 0.02469 +162.9 100 +164.1 0.07407 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -280.2983800000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 407 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +185.4 0.121892 +275.6 0.390054 +296.9 0.073135 +374.8 0.073135 +407.7 100 + +# SampleName = Acetoacetamide +# InChI = InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7) +# InChIKey = GCPWJFKTWGFEHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000000010010000100000010000011100101010000001000011000000100000000000110111101110010000000000000000000000000000 +32.3 53.383459 +34.7 2.255639 +40.4 9.774436 +42 29.323308 +45.9 100 +48.8 11.278195 +57.1 57.142857 +63.8 3.007519 +66.9 3.007519 +82.4 36.842105 + +# SampleName = 3-Amino-3-(4-hydroxyphenyl)propionate +# InChI = InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = JYPHNHPXFNEZBR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721199998283 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000010000001110000000011001100011000000100011010101110111111011111000000000000000000000000000 +63.2 1.993355 +65.2 18.272425 +65.5 1.66113 +77.2 37.873754 +79 2.990033 +80.2 1.66113 +91.4 4.983389 +92.2 46.511628 +93.3 8.637874 +97.5 1.328904 +103.8 4.983389 +105 18.272425 +107 1.993355 +107.8 0.996678 +118.1 2.990033 +119.1 100 +133 14.285714 +134.4 3.654485 +135.4 2.325581 +148.2 22.923588 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +55.8 0.060648 +100.2 0.060648 +102.1 100 + +# SampleName = (Aminomethyl)phosphonate +# InChI = InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) +# InChIKey = MGRVRXRGTBOSHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.253681999983769 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000110000000000000100001000001000000000000001000000000000101000000000010000101010100000100000000010101000111000001100000010100101011011010010000000000000000000000000000 +46.2 0.31072 +62.9 60.072501 +79 46.245469 +80.1 18.746763 +81.1 65.872605 +110 100 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.985779999990086 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +42.2 0.168784 +45.9 0.062184 +66.7 0.426401 +67.2 1.430221 +109.2 0.222084 +110.1 100 + +# SampleName = Bis(p-nitrophenyl)phosphate +# InChI = InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20) +# InChIKey = MHSVUSZEHNVFKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.3758780000093793 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000001110000000000000000000000100000001000100000110000010010111100100101100110111110101010001111011111000000000000000000000000000 +59.3 0.133023 +97 0.166279 +138.4 0.69837 +217.4 0.266046 +339.3 100 + +# SampleName = (Aminomethyl)phosphonate +# InChI = InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) +# InChIKey = MGRVRXRGTBOSHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.253681999983769 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000110000000000000100001000001000000000000001000000000000101000000000010000101010100000100000000010101000111000001100000010100101011011010010000000000000000000000000000 +63.1 86.479751 +79 100 +80.1 19.563863 +80.9 8.971963 +93.7 0.249221 +110.1 2.803738 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +44.6 100 + +# SampleName = trans-Cinnamate +# InChI = InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H +# InChIKey = WBYWAXJHAXSJNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +40.8 0.454959 +42.9 0.818926 +57.4 2.729754 +58.8 1.819836 +77 100 +84.9 5.459509 +87.3 9.827116 +88.6 0.363967 +101.4 2.547771 +103 90.991811 +119.3 0.363967 +146.8 0.545951 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.635843999989106 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +39.9 10.569106 +41.2 100 +78.8 4.065041 + +# SampleName = Bis(p-nitrophenyl)phosphate +# InChI = InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20) +# InChIKey = MHSVUSZEHNVFKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.3758780000093793 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000001110000000000000000000000100000001000100000110000010010111100100101100110111110101010001111011111000000000000000000000000000 +79 17.525226 +107.9 3.983006 +137.9 100 +153.1 0.371747 +155.2 1.433882 +199.7 2.071163 +216.1 0.212427 +293.3 0.955921 +339 0.690388 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.635843999989106 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +68 0.104849 +78.7 0.222805 +79.3 0.039318 +110.4 0.052425 +112.2 100 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.635843999989106 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +40.9 3.002114 +41.7 0.465116 +58.4 0.422833 +67.9 6.469345 +68.8 0.465116 +79.1 0.634249 +79.3 0.169133 +83.4 0.338266 +110.1 1.226216 +112.1 100 + +# SampleName = HEXANOIC ACID +# InChI = InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) +# InChIKey = FUZZWVXGSFPDMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001001001000000100000001000000110101100010000000000000000000000000000 +41.4 100 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.985779999990086 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +40 10 +40.9 13.684211 +42 100 +50.2 13.684211 +65.3 5.263158 +67.3 6.842105 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.635843999989106 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +41 100 +68.2 7.5 +78.7 2 +112 2.5 + +# SampleName = N-Acetylmuramate +# InChI = InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 +# InChIKey = MNLRQHMNZILYPY-MKFCKLDKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.79056799996533 +# MSLevel = MS2 +# IonizedPrecursorMass = 292 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000001000001000100000011110010110000000000110100001010001001100011100011110010010011011111111110111000000000000000000000000000 +45 0.614754 +55 5.122951 +57.8 7.684426 +68.1 11.782787 +83.3 5.532787 +89.1 100 +99.7 0.204918 +126.6 1.02459 +211.2 0.409836 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.01674000001049 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +58.9 0.271892 +110.8 0.103131 +112.9 0.065629 +114.6 0.028127 +117.1 0.225014 +119.3 0.506282 +127.1 0.046878 +129.2 0.056254 +137.3 0.815676 +143.2 0.065629 +147.3 0.103131 +151.4 0.187512 +156.8 0.168761 +157.4 0.168761 +165.1 0.271892 +166.1 0.140634 +169.1 0.131258 +183.1 0.093756 +187.1 0.037502 +188.5 0.046878 +197.1 0.112507 +198.8 0.478155 +201.4 0.08438 +205.3 0.093756 +212.9 0.028127 +223.3 0.328146 +225.1 0.140634 +228.8 0.112507 +241.5 0.206263 +244.8 0.056254 +250.9 0.075005 +255 0.131258 +258.9 0.178136 +269.1 0.121883 +281 1.059441 +285 0.037502 +287 0.103131 +295.4 0.075005 +300.9 0.131258 +303.3 0.787549 +313.2 0.140634 +317.5 0.121883 +319.4 0.787549 +325.1 1.012563 +327.2 0.103131 +345.3 0.140634 +363.5 100 +381.7 0.093756 + +# SampleName = TRANS-ORTHO-COUMARIC ACID +# InChI = InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H +# InChIKey = PMOWTIHVNWZYFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +65.1 0.479435 +91.2 4.844815 +92.8 7.090588 +116.9 12.742872 +119 100 +119.8 0.126167 +134.7 0.227101 +162.8 0.302801 + +# SampleName = 2-Carboxybenzaldehyde +# InChI = InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11) +# InChIKey = DYNFCHNNOHNJFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000100100001010001000100101001111000000000000000000000000000 +59.2 17.592593 +72.6 5.555556 +76.9 62.962963 +92 7.407407 +105.2 100 +120.3 6.481481 +149 11.111111 +149.3 9.259259 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.38409999999544 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +42 24 +67.2 10 +68.9 30 +83.2 100 +111.1 6 + +# SampleName = ORTHO-CHLOROBENZOIC ACID +# InChI = InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) +# InChIKey = IKCLCGXPQILATA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.468919999989112 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35.2 0.085546 +52.9 0.088968 +59.1 0.561183 +73.3 0.078702 +75.3 0.017109 +78.5 0.023953 +92.6 0.013687 +95.2 0.160827 +97 1.05735 +109.8 0.023953 +111 62.992746 +111.8 0.030797 +116.8 0.017109 +119.2 1.916233 +127.1 0.013687 +137 0.044484 +155 100 +172.6 0.010266 + +# SampleName = ORTHO-CHLOROBENZOIC ACID +# InChI = InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) +# InChIKey = IKCLCGXPQILATA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.468919999989112 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +33.4 1.204819 +34.4 1.204819 +35.2 100 +58.9 2.409639 +79.1 7.53012 +79.8 38.554217 +81.9 1.204819 +97.2 22.590361 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +45.1 0.413565 +56.9 7.885305 +59 4.935208 +85.1 70.250896 +87.3 100 +89.3 0.606562 +101.2 7.582024 +103.2 12.765371 +105.2 0.330852 +128.9 22.470361 +146.9 43.424318 + +# SampleName = CHLORZOXAZONE +# InChI = InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) +# InChIKey = TZFWDZFKRBELIQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.219951999990599 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000010000000000000000010001000000011000010101110010010001001101011100000010010100011000001010001101011111000000000000000000000000000 +26.4 1.686508 +35.2 100 +42.2 32.638889 +49.4 1.09127 +50.2 57.738095 +54.3 5.753968 +61 4.861111 +62.9 0.595238 +65.2 2.678571 +76 73.313492 +76.9 4.861111 +79.3 1.190476 +82 11.40873 +89 15.873016 +103.9 6.150794 +104.4 0.992063 +124.8 0.694444 +132 53.869048 +167.2 0.992063 +168.3 2.579365 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.41527600000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +42.2 1.290166 +59.2 0.121714 +83.4 1.363194 +84.5 0.219085 +85.1 1.630964 +113.3 0.97371 +115.3 3.213242 +129.8 0.26777 +131 100 +131.9 7.327167 +142.1 1.144109 +143.6 0.073028 +156.5 0.073028 +159.1 0.754625 +174.5 0.097371 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.635843999989106 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +39.7 4.219409 +41 100 +67.5 2.953586 +68 31.223629 +78.8 4.64135 +83.4 2.531646 +109.8 3.375527 +112.2 80.168776 + +# SampleName = CARBAZOLE +# InChI = InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H +# InChIKey = UJOBWOGCFQCDNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.22328800000332 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001100101100001000011101000000000000000000000000000 +90.1 0.421814 +115.3 0.180777 +116.3 1.506478 +139.9 2.802049 +164 1.446219 +165.3 11.238325 +166.3 100 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.985779999990086 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +40 10.429448 +40.8 8.895706 +42 100 +49.8 7.97546 +64.7 3.98773 +66.7 4.601227 +67.2 18.404908 +78.8 1.533742 + +# SampleName = Atrazine-2-hydroxy +# InChI = InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) +# InChIKey = NFMIMWNQWAWNDW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.38409999999544 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000100000100000000010000000000000000000011011010000000001000000110100000100010101001011110001100010100011101110000111101011110110111000000000000000000000000000 +44.9 1.052632 +58.2 3.157895 +69.4 10 +83.1 21.578947 +108.7 1.052632 +110.5 2.105263 +111.3 7.368421 +124.8 13.157895 +137.8 2.631579 +151.7 5.789474 +154 12.105263 +163.4 5.263158 +164.1 7.894737 +168 2.631579 +196.2 100 + +# SampleName = CROTONIC ACID +# InChI = InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ +# InChIKey = LDHQCZJRKDOVOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 85 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000100000000001001000000000000100000000000000100101100010000000000000000000000000000 +41.3 27.608983 +42.5 0.528402 +85.3 100 + +# SampleName = TRANS-ORTHO-COUMARIC ACID +# InChI = InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H +# InChIKey = PMOWTIHVNWZYFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +58.8 1.117318 +65.2 18.808194 +89.1 3.538175 +91.1 18.994413 +93 88.640596 +104.2 0.558659 +105.8 1.117318 +117.2 61.080074 +119 100 + +# SampleName = N-Carbamoyl-L-Aspartic acid +# InChI = InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 +# InChIKey = HLKXYZVTANABHZ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.04535599998826 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000011000000000000000000000011000000000001100010100000010100011100001010011001000011000100110100010100100111111010010000000000000000000000000000 +41.8 100 +58.6 25 + +# SampleName = HEXANOIC ACID +# InChI = InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) +# InChIKey = FUZZWVXGSFPDMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001001001000000100000001000000110101100010000000000000000000000000000 +43 0.168154 +59.4 0.232829 +69.4 0.090545 +71 2.108395 +96.9 0.801966 +115.1 100 + +# SampleName = Canavanine +# InChI = InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 +# InChIKey = FSBIGDSBMBYOPN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -83.66424400003325 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000001100000000000000000100000000001000000000000001010000011000001000001100110100001010100101100000110011101000011000001100100011100101111111010010000000000000000000000000000 +55.3 1.426426 +56.3 5.18018 +56.9 1.726727 +57.9 4.954955 +59.2 1.801802 +72.1 2.102102 +74 50.750751 +85.5 1.576577 +86.9 0.45045 +93 1.651652 +99.1 10.285285 +100 12.837838 +110.7 0.825826 +112.9 2.177177 +114.9 28.153153 +116.3 1.351351 +118.1 100 +118.6 7.957958 +128.8 1.351351 +131.2 1.801802 +133.1 5.855856 +142.4 0.3003 +143.4 0.375375 +156.9 0.975976 +160.1 0.975976 +175.5 14.339339 + +# SampleName = BENZOIC ACID +# InChI = InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) +# InChIKey = WPYMKLBDIGXBTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +58.7 14.285714 +64.9 14.285714 +76.5 17.857143 +92.2 100 +92.8 42.857143 + +# SampleName = N-Carbamylglutamate +# InChI = InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 +# InChIKey = LCQLHJZYVOQKHU-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.6954200000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000000000001100010000000010100011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +41.8 6.4 +59 38.4 +73.6 4.8 +83.1 3.2 +84.7 8 +102.2 100 +128 12 +128.4 10.4 +145.9 1.6 + +# SampleName = HEXANOIC ACID +# InChI = InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) +# InChIKey = FUZZWVXGSFPDMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001001001000000100000001000000110101100010000000000000000000000000000 +43.4 20 +71 13.333333 +95 4.444444 +96.8 26.666667 +115.4 100 + +# SampleName = N-Carbamylglutamate +# InChI = InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 +# InChIKey = LCQLHJZYVOQKHU-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.6954200000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000000000001100010000000010100011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +45.1 2.173913 +59.2 14.130435 +73.7 0.905797 +82.9 0.543478 +84.4 0.905797 +101.9 100 +128.1 39.855072 +129.2 7.246377 +129.5 1.449275 +130.6 3.07971 +142.9 1.630435 +146.3 18.297101 + +# SampleName = TRANS-ORTHO-COUMARIC ACID +# InChI = InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H +# InChIKey = PMOWTIHVNWZYFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +59.2 0.106883 +91.1 0.06413 +93.3 0.235143 +106.8 0.138948 +116.9 0.694741 +118.5 1.902522 +119 100 +128.2 0.042753 +135.3 0.203078 +163.2 2.640017 + +# SampleName = BENZOIC ACID +# InChI = InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) +# InChIKey = WPYMKLBDIGXBTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +59.3 0.847329 +77 2.784082 +92.8 0.105916 +121.1 100 + +# SampleName = Ne-Acetyllysine +# InChI = InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +# InChIKey = DTERQYGMUDWYAZ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81637200000682 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011100011110011001001010000001100100011100101111111110010000000000000000000000000000 +41.1 3.278689 +42 24.590164 +44.8 22.95082 +58.3 100 +67.5 3.278689 +72.3 9.836066 +73.8 2.459016 +97 14.754098 +111.2 8.196721 +113.8 3.278689 +139.1 5.737705 +145.3 72.131148 + +# SampleName = 2-Carboxybenzaldehyde +# InChI = InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11) +# InChIKey = DYNFCHNNOHNJFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000100100001010001000100101001111000000000000000000000000000 +59 72.727273 +92.1 100 +105.2 27.272727 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 211485.0661859546 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +79 100 +159 20.760456 +177.4 5.627376 +284.2 1.596958 +284.5 0.836502 +302.3 0.836502 + +# SampleName = N-Carbamylglutamate +# InChI = InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 +# InChIKey = LCQLHJZYVOQKHU-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.6954200000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000000000001100010000000010100011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +59.1 100 +101.9 64.705882 + +# SampleName = Bis(p-nitrophenyl)phosphate +# InChI = InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20) +# InChIKey = MHSVUSZEHNVFKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.3758780000093793 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000010000001000001110000000000000000000000100000001000100000110000010010111100100101100110111110101010001111011111000000000000000000000000000 +59.1 0.447427 +78.8 14.876957 +91 0.559284 +102.6 0.223714 +108 0.671141 +138.1 97.651007 +153.2 1.230425 +154.9 1.454139 +170 0.223714 +199.9 3.355705 +216.9 1.565996 +293.1 3.803132 +309.2 1.565996 +339.1 100 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.6726240000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +59 3.726708 +64.3 1.242236 +73.1 1.086957 +78.7 0.465839 +91.1 51.242236 +92.2 1.242236 +95 2.018634 +96.9 0.621118 +104.2 0.465839 +106.1 0.621118 +107.2 100 +108.2 0.931677 +119 2.795031 +132.3 0.465839 +135 1.863354 +136.9 0.776398 +143.2 0.621118 +150.2 26.397516 +155 8.695652 +156.1 4.968944 +165.2 9.47205 +211.5 1.086957 +247.6 1.552795 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -280.2983800000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 407 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +74 39.02439 +115.8 65.853659 +141.8 29.268293 +203.7 17.073171 +289.4 34.146341 +343.4 46.341463 +407.9 100 + +# SampleName = DECANOIC ACID +# InChI = InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) +# InChIKey = GHVNFZFCNZKVNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -139.05388000000585 +# MSLevel = MS2 +# IonizedPrecursorMass = 171 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.4 0.002398 +85.2 0.005595 +88.8 0.009192 +95 0.01159 +97.5 0.002798 +99.3 0.002398 +109 0.01159 +110.8 0.001599 +124.9 0.004796 +127 0.04516 +139.1 0.013988 +152.8 0.019982 +170.3 0.024379 +171.2 100 +189.4 0.087124 +264.6 0.001199 + +# SampleName = DECANOIC ACID +# InChI = InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) +# InChIKey = GHVNFZFCNZKVNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -139.05388000000585 +# MSLevel = MS2 +# IonizedPrecursorMass = 171 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +44.6 0.003296 +59.2 0.036257 +71 0.036257 +73 0.037355 +79.1 0.084599 +80 0.007691 +80.4 0.004395 +82.9 0.020875 +85.1 0.02527 +89.1 0.050539 +94.9 0.031862 +97.3 0.023072 +98.9 0.087895 +100.9 0.018678 +109.4 0.032961 +110.8 0.008789 +112.9 0.010987 +125.1 0.04175 +127 0.255993 +153.2 0.327408 +168.9 0.007691 +171.2 100 +189.7 0.030763 + +# SampleName = Canavanine +# InChI = InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 +# InChIKey = FSBIGDSBMBYOPN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -83.66424400003325 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000001100000000000000000100000000001000000000000001010000011000001000001100110100001010100101100000110011101000011000001100100011100101111111010010000000000000000000000000000 +41.3 12.446352 +55 23.175966 +56 49.785408 +56.9 18.025751 +58.2 17.167382 +59.2 10.729614 +70.8 7.725322 +71.9 25.751073 +74.1 75.965665 +85.1 9.012876 +96.7 0.858369 +99 23.60515 +99.9 54.077253 +113.5 4.291845 +115.3 41.630901 +116 20.600858 +118.2 100 +131.2 2.145923 +131.5 1.716738 +142 1.716738 +143.1 4.291845 +174.6 1.287554 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.43951200001811 +# MSLevel = MS2 +# IonizedPrecursorMass = 251 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +45.3 0.515683 +55.1 0.053163 +59.3 0.318979 +95 0.021265 +97 100 +123 4.385965 +129.5 0.031898 +157.1 63.758639 +169.4 0.031898 +194.4 0.063796 +205.1 0.196704 +213.5 0.037214 +251.5 0.728336 + +# SampleName = Azetidine-2-carboxylate +# InChI = InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1 +# InChIKey = IADUEWIQBXOCDZ-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 2 +# MolecularFingerPrint = 000000010010000000000000000000000000000000000000000001000000000000000000001000000100000001100010000100010000001100000100111001001010000011100000001101101111111010011000000000000000000000000000 +71.1 43.75 +72 100 + +# SampleName = 2,4-DINITROPHENOL +# InChI = InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +# InChIKey = UFBJCMHMOXMLKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.74522799999022 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000010000010010101100100101100110111010101010001111011111000000000000000000000000000 +39.1 0.006691 +42.2 0.013381 +46 0.036129 +50.9 0.086977 +52.3 0.012043 +53.9 0.004014 +59.2 0.008029 +64.1 0.026762 +65.3 0.006691 +66.2 0.008029 +69.2 0.025424 +69.4 0.004014 +72.7 0.026762 +79.1 1.075844 +81.4 0.036129 +83.1 0.036129 +84.4 0.008029 +85.4 0.02141 +92 0.009367 +92.6 0.012043 +95.2 1.109297 +96.3 0.030777 +101.2 0.017395 +107 0.101697 +108.1 0.168602 +109.2 1.509394 +110.5 0.006691 +111.9 0.009367 +120.1 0.02141 +120.8 0.006691 +123 13.473479 +125.3 0.100359 +136.1 0.061553 +137.1 9.0577 +139 0.012043 +140 0.054863 +151.9 0.010705 +153 19.422737 +166.1 0.005352 +180.8 0.013381 +182 0.033453 +183.1 100 + +# SampleName = Digalacturonate +# InChI = InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 +# InChIKey = IGSYEZFZPOZFNC-LKIWRGPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.46463599995423 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000001001001100010000110110010110001010100101000111000000000000000000000000000 +59.3 0.536553 +72.8 1.8444 +85.5 0.838364 +87 0.402414 +89.1 1.47552 +96.8 0.670691 +98.6 0.469484 +101.3 4.963112 +102.8 3.99061 +112.5 0.201207 +113.2 9.356137 +115.1 23.608317 +118.9 0.268276 +128.9 0.570087 +129.4 0.301811 +130.9 47.585513 +133.3 0.938967 +142.9 0.167673 +157.2 9.15493 +173.2 1.609658 +174.9 100 +193.3 48.189135 +195 0.804829 +200.7 0.134138 +230.8 0.100604 +235 4.426559 +265.2 0.201207 +276.9 0.435949 +287.2 0.167673 +291.2 2.079142 +295.3 1.576123 +309.4 40.91214 +351.3 0.603622 +369.3 46.076459 + +# SampleName = O, O-Diethyl thiophosphate +# InChI = InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9) +# InChIKey = PKUWKAXTAVNIJR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.375841999997192 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000101000100000001000000101000000000001000100100101000000000101010100000001100000010110001010101100010000000000000000000000000000 +32.9 0.312782 +40.9 0.010603 +44.7 0.042411 +61.1 0.121932 +63 7.220485 +78.8 3.345173 +80.7 0.031808 +94.1 0.15374 +95 100 +96.1 4.707629 +112.1 0.063617 +140.9 0.169644 +168.8 0.015904 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.407952000060504 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +125.1 7.293869 +250.2 43.97463 +257.8 1.162791 +261.2 0.951374 +294.3 100 + +# SampleName = Azetidine-2-carboxylate +# InChI = InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1 +# InChIKey = IADUEWIQBXOCDZ-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 3 +# MolecularFingerPrint = 000000010010000000000000000000000000000000000000000001000000000000000000001000000100000001100010000100010000001100000100111001001010000011100000001101101111111010011000000000000000000000000000 +70.9 25.396825 +72.2 77.777778 +99.9 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.407952000060504 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +68.3 18.604651 +118.9 7.751938 +125.2 33.333333 +151.8 1.550388 +178.6 3.875969 +250.2 100 +261.6 4.651163 + +# SampleName = Na,Na-Dimethylhistidine +# InChI = InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 +# InChIKey = IMOBSLOLPCWZKQ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.50065600000335 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011010110010110001001011000000010000001100010001111001000010000010100101000111100111111111011000000000000000000000000000 +65.8 2.937576 +66.9 2.937576 +80.1 67.319461 +81.1 5.01836 +86.3 0.734394 +93.1 100 +101.9 0.367197 +105.6 0.244798 +108.9 1.22399 +121.3 2.080783 +121.8 0.244798 +136.4 2.570379 +137 23.867809 +137.9 15.789474 +149.1 1.101591 +163.8 0.611995 +167.4 0.367197 +181.9 1.22399 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.43951200001811 +# MSLevel = MS2 +# IonizedPrecursorMass = 251 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +41.1 6.570581 +44.8 0.819556 +55.2 10.018369 +59.1 0.353257 +66.1 0.395648 +67.9 0.056521 +76.2 0.113042 +80.1 0.211954 +97.1 100 +108.2 0.084782 +121.1 0.141303 +122.8 4.422778 +205.1 0.169563 +235.7 0.042391 +251.4 0.155433 + +# SampleName = 2,4-Dichlorobenzoate +# InChI = InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) +# InChIKey = ATCRIUVQKHMXSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.44127199999093 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35.2 12.285012 +45.3 11.302211 +59 34.152334 +88.1 1.474201 +89.3 1.719902 +97.3 4.422604 +98.6 2.211302 +101 1.228501 +125.1 1.474201 +129 80.34398 +131.1 15.724816 +142.9 21.867322 +145.1 100 +153.4 3.194103 +157.6 1.228501 +171.3 1.719902 +189 7.125307 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.407952000060504 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +68.2 100 +125.4 50 +178.3 66.666667 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.43951200001811 +# MSLevel = MS2 +# IonizedPrecursorMass = 251 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +33.2 0.036527 +41.1 0.354832 +45.1 0.495721 +55.2 1.168858 +59.1 0.198288 +65.6 0.026091 +75.9 0.041745 +79.3 0.026091 +96.2 0.104362 +97 100 +121 0.052181 +123 3.558756 +136.9 0.020872 +156.9 1.758506 +178.3 0.015654 +183 0.057399 +205.5 0.140889 +251.6 0.297433 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.407952000060504 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +34.8 55.555556 +68.1 40.740741 +125.1 100 +178.5 74.074074 +214.5 29.62963 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.24451600001225 +# MSLevel = MS2 +# IonizedPrecursorMass = 242 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +42.2 1.703163 +67.2 0.162206 +70.7 0.081103 +81.1 2.24385 +82.2 0.162206 +85 0.270343 +91 1.838335 +93.7 0.081103 +96 0.054069 +99.3 0.243309 +100.8 0.324412 +107.9 0.135172 +109.2 100 +110.1 17.707489 +111.3 0.135172 +119.2 0.18924 +121.9 0.135172 +126.2 0.18924 +139.2 0.108137 +151.8 3.081914 +161.5 0.162206 +163.7 0.108137 +181.9 0.162206 +198.3 0.18924 +199.3 0.973236 +209.4 0.243309 +210.3 0.486618 +242.1 11.111111 + +# SampleName = Dichloroacetate +# InChI = InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +# InChIKey = JXTHNDFMNIQAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 64.09133600000416 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +35 15.597668 +44.9 7.580175 +59.1 5.393586 +69.3 0.728863 +83 100 + +# SampleName = CYCLOHEXANECARBOXYLIC ACID +# InChI = InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) +# InChIKey = NZNMSOFKMUBTKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000000000100000100001001011000000000100000001001000110101000111000000000000000000000000000 +44.9 100 + +# SampleName = CYCLOHEXANECARBOXYLIC ACID +# InChI = InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) +# InChIKey = NZNMSOFKMUBTKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000000000100000100001001011000000000100000001001000110101000111000000000000000000000000000 +59.1 100 + +# SampleName = Dichloroacetate +# InChI = InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +# InChIKey = JXTHNDFMNIQAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 64.09133600000416 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +35 100 +45 14.084507 +82.9 14.084507 + +# SampleName = Dichloroacetate +# InChI = InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +# InChIKey = JXTHNDFMNIQAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 64.09133600000416 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +34.3 4.494382 +35 100 +45 21.348315 +59.3 16.853933 +69 4.494382 +83.3 78.651685 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.80615600005603 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +70.7 0.037788 +85 0.264517 +86.9 0.188941 +92.7 0.856531 +109.5 0.113364 +111.1 0.831339 +127 0.113364 +129 0.088172 +133.4 0.100768 +134.4 0.151153 +135 8.111853 +137 0.843935 +155.2 0.932107 +161.3 1.864215 +163.2 0.06298 +171 0.113364 +173.2 11.223076 +179.2 22.458748 +191.3 100 +243.2 0.113364 +265.7 0.075576 +353.2 0.176345 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -280.2983800000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 407 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +101.4 0.284414 +150.9 0.085324 +186 0.255973 +197 0.113766 +239.3 0.59727 +249.4 0.056883 +252.7 0.056883 +407.7 100 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +41.2 49.230769 +57.2 100 +84.8 12.307692 + +# SampleName = PARA-CHLOROBENZOIC ACID +# InChI = InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = XRHGYUZYPHTUJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.468919999989112 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35.2 100 +58.6 5.970149 +79.9 41.791045 +91.9 10.447761 +119.1 31.343284 + +# SampleName = PARA-CHLOROBENZOIC ACID +# InChI = InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = XRHGYUZYPHTUJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.468919999989112 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35 0.849858 +53.1 0.306893 +59.2 2.148253 +73.2 0.401322 +79.1 0.212465 +81.2 0.047214 +82.7 0.094429 +95.4 2.573182 +96.9 0.519358 +110 0.259679 +111.1 100 +119.1 10.930123 +154.9 14.093484 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +46.2 0.575374 +59.1 0.166219 +87.3 0.115075 +89.3 0.140647 +96.9 7.556578 +115.3 0.242936 +116.9 0.268508 +132.1 0.971743 +133 1.713336 +133.3 0.52423 +135 3.580105 +179.2 100 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +45.9 0.502355 +59.3 0.204082 +73.2 0.188383 +79 2.197802 +81.1 0.141287 +89 0.910518 +91.3 1.161695 +93 0.486656 +97 7.174254 +105.9 0.753532 +107.1 4.474097 +108.1 0.298273 +109 0.32967 +116.9 1.789639 +132 0.251177 +133.2 0.675039 +134.1 21.726845 +135.1 100 +136.2 0.156986 +150.9 0.078493 +161.3 0.204082 +176.9 0.062794 +178.9 0.392465 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +44.8 0.146876 +46.2 0.756977 +58.9 0.169472 +88.7 0.067789 +91.1 0.101683 +97 7.829624 +107.1 0.361541 +116.8 0.361541 +121.7 0.045193 +123 0.022596 +132.1 0.440628 +133.2 0.802169 +134.4 2.011072 +135 100 +135.8 0.180771 +136.5 0.169472 +137.1 0.079087 +139.1 0.067789 +151.2 0.090385 +161 0.079087 +164.2 0.090385 +179 20.065529 + +# SampleName = PARA-CHLOROBENZOIC ACID +# InChI = InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = XRHGYUZYPHTUJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.468919999989112 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +59.1 0.776662 +72.6 0.132601 +95.2 0.331502 +97.2 0.094715 +111.1 12.890699 +118.8 6.715287 +137 0.085243 +155.1 100 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +57.1 0.023454 +58.6 0.018763 +59.2 0.112581 +72.9 0.009382 +74.6 0.028145 +85.2 1.008537 +87.1 1.745004 +100.8 0.722394 +102.8 0.201707 +104.6 0.018763 +111 0.145417 +115 0.140726 +129.1 1.768459 +146.3 0.272071 +147.1 100 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +45.9 1.977848 +73.2 0.712025 +77.1 1.265823 +78.9 10.363924 +79.8 2.294304 +80.4 0.237342 +89 18.433544 +91.1 2.848101 +91.7 0.949367 +92.4 0.553797 +93.1 1.81962 +96.4 0.949367 +96.9 25.316456 +105 0.632911 +106 6.962025 +107.1 13.053797 +108.2 4.193038 +109.2 2.610759 +116.9 8.623418 +132.1 1.265823 +132.9 2.689873 +134.1 100 +135.2 97.072785 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +41.2 21.327014 +42.9 10.900474 +57.1 100 +59 20.379147 +84.9 44.075829 +87.1 58.293839 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +41.4 0.119303 +42.9 0.214746 +44.7 0.167025 +56.9 6.967311 +59 4.175614 +74.6 0.310188 +85.1 70.532093 +87.3 100 +89 0.477213 +100.9 7.850155 +103 12.383679 +104.6 0.095443 +111.1 0.477213 +129 21.498449 +147.1 44.142209 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +41.2 77.777778 +57.2 100 +59.2 18.055556 +85.5 8.333333 +87.1 19.444444 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.24451600001225 +# MSLevel = MS2 +# IonizedPrecursorMass = 242 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +45.1 0.071412 +85.4 0.05951 +90.7 0.404666 +109 7.771959 +110.4 0.999762 +126.1 0.119019 +132.4 0.035706 +138.2 0.035706 +150 0.035706 +152.2 0.535587 +181 0.095215 +198.4 0.154725 +199.4 1.72578 +209.5 0.130921 +240.2 0.071412 +242.1 100 +243.1 0.190431 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +34.8 0.223214 +41.3 2.604167 +43.2 5.505952 +44.8 0.892857 +57.3 35.267857 +59.1 13.541667 +85 65.178571 +87.4 100 +101.1 0.446429 +103 3.422619 +128.7 0.744048 +146.9 0.892857 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.24451600001225 +# MSLevel = MS2 +# IonizedPrecursorMass = 242 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +26 1.089918 +41.9 35.967302 +59.4 1.089918 +65.2 7.356948 +66.6 4.632153 +67 23.433243 +71.5 0.817439 +80 2.997275 +81.2 100 +82.2 6.53951 +91.4 17.711172 +106.9 1.362398 +107.7 4.087193 +109.3 59.128065 +110.4 76.566757 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.24451600001225 +# MSLevel = MS2 +# IonizedPrecursorMass = 242 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +41.9 11.455108 +44.7 0.232198 +59.5 0.464396 +67.1 2.321981 +81.1 35.06192 +82.3 1.23839 +84.3 0.309598 +85.1 0.386997 +88.4 0.464396 +91.1 7.817337 +98.7 0.928793 +106.9 0.696594 +108.1 0.696594 +109.1 100 +110 48.606811 +119 0.309598 +123.2 0.464396 +152.2 2.863777 +242.1 0.773994 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 30.71167599998148 +# MSLevel = MS2 +# IonizedPrecursorMass = 200 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +33.4 0.042043 +72.1 0.157662 +74.2 30.355266 +74.9 1.01955 +79.2 0.115619 +81.1 69.802396 +86 0.25226 +86.4 0.094597 +94.7 0.052554 +95.6 0.283792 +96.4 0.325836 +102.9 0.199706 +113.2 10.489804 +117.8 0.063065 +120 33.876393 +121.7 0.420433 +130.9 0.430944 +136.1 100 +138.9 1.103637 +153.4 0.031532 +182.9 0.294303 +198.6 0.073576 +200.3 39.005676 + +# SampleName = p-Chlorophenoxyacetate +# InChI = InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) +# InChIKey = SODPIMGUZLOIPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.0957640000128777 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +58.8 0.174121 +72.8 0.859724 +75.5 0.065295 +78.9 1.871803 +87.1 2.927413 +97.3 0.76178 +100.9 0.032648 +102 0.217652 +103.1 1.850038 +104.7 0.402655 +111 1.142671 +125.5 0.130591 +127 100 +130.6 0.805311 +141.1 1.719447 +148.9 26.281423 +166.7 0.119708 +183.3 0.032648 +185.2 5.452171 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.80615600005603 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +56.9 0.097182 +59 0.485909 +60.9 0.058309 +66.8 0.310982 +71.2 0.563654 +81.2 0.194363 +83.2 0.408163 +83.6 0.077745 +85 4.606414 +86.8 1.574344 +93 5.48105 +96.4 0.155491 +99.1 0.291545 +107.5 0.291545 +109.3 0.349854 +111.2 2.623907 +127 2.312925 +129 0.369291 +133.9 0.79689 +135.2 29.484937 +137 1.166181 +145.4 0.194363 +150.2 0.077745 +152.9 0.155491 +155.2 0.874636 +161.3 2.254616 +162.9 0.155491 +171 0.621963 +173.3 6.705539 +174.7 0.077745 +179.1 11.525753 +180 0.097182 +190.5 0.369291 +191.2 100 +192.5 0.097182 +246.2 0.097182 +292.9 0.077745 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +54 13.333333 +101.8 100 + +# SampleName = 2,3-Diphosphoglycerate +# InChI = InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 +# InChIKey = XOHUEYCVLUUEJJ-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.00628399999596 +# MSLevel = MS2 +# IonizedPrecursorMass = 265 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +45.2 0.057862 +59.3 13.091277 +77.7 0.115724 +79 100 +91.9 0.144655 +96.8 5.959786 +122.9 1.070447 +137.1 5.106321 +149.1 2.922031 +159.2 1.938377 +166.9 0.607551 +179 0.086793 +189.4 1.923911 +190.6 0.115724 +205.4 4.78808 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 30.71167599998148 +# MSLevel = MS2 +# IonizedPrecursorMass = 200 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +33.3 0.917289 +46.3 0.046642 +48.7 0.093284 +57.1 0.124378 +58.8 0.124378 +72.1 2.643035 +74.1 56.172264 +75.1 1.679104 +79.8 2.021144 +81.1 100 +85.8 1.010572 +86.5 0.186567 +95.5 0.186567 +96 0.575249 +102.7 0.575249 +112.9 20.600124 +118 0.077736 +120 23.165423 +121.7 0.326493 +131.1 0.217662 +135.9 7.462687 +139.2 0.124378 +200.3 0.326493 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +93.4 100 +120.9 46.666667 +122.3 33.333333 + +# SampleName = p-Chlorophenoxyacetate +# InChI = InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) +# InChIKey = SODPIMGUZLOIPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.0957640000128777 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +35.3 0.287062 +43.1 0.615132 +45 0.205044 +47.1 0.082018 +57 0.410088 +59.2 1.558335 +73.2 4.921058 +74.9 0.758663 +78.9 2.645069 +87.3 7.607136 +91.2 0.533115 +97.1 0.963707 +103 1.558335 +105 0.574123 +110.9 0.69715 +127 100 +131 0.389584 +141.6 0.123026 +149 3.321714 +185.6 0.246053 + +# SampleName = 2,5-DIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) +# InChIKey = WXTMDXOMEHJXQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +59 0.755008 +93.1 0.27735 +95.2 0.200308 +107.9 0.323575 +109.4 3.004622 +152.9 100 + +# SampleName = Dihydrocaffeate +# InChI = InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) +# InChIKey = DZAUWHJDUNRCTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000110000100001001100011000000110011011001010110101001111000000000000000000000000000 +45.2 1.269358 +57.4 0.076161 +59 24.854024 +73.2 0.330033 +80.8 1.015486 +84.8 0.228484 +89.3 0.17771 +91.1 0.380807 +92.9 1.650165 +94.4 0.203097 +95 1.624778 +99.4 0.812389 +100.9 0.203097 +104.7 0.35542 +107 0.990099 +109.1 26.504189 +118 0.253872 +118.9 12.261995 +121 16.831683 +122.3 3.579589 +135 10.357959 +137.2 100 +138.7 0.101549 +141 0.126936 +144.6 0.101549 +149.3 0.71084 +165.9 0.88855 +181.2 36.735212 + +# SampleName = p-Chlorophenoxyacetate +# InChI = InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) +# InChIKey = SODPIMGUZLOIPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.0957640000128777 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +78.6 0.115924 +96.9 0.21077 +102.4 0.063231 +110.8 0.052693 +126.8 26.525451 +140.8 1.285699 +148.2 0.158078 +149.1 56.486458 +167.1 0.084308 +185 100 + +# SampleName = Cumate +# InChI = InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) +# InChIKey = CKMXAIVXVKGGFM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362400000977 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000001001000000000000100001000011000100101101111000000000000000000000000000 +58.8 0.109942 +118.9 4.413381 +163.1 100 +164 0.376944 + +# SampleName = 2,6-Dichloro-4-nitroaniline +# InChI = InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 +# InChIKey = BIXZHMJUSMUDOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 42.293271999994886 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000001001000000100000001100010000000000010010100000100111100000101000101100001011011111000000000000000000000000000 +59 0.296009 +59.7 0.051162 +93.1 0.036544 +122.8 0.025581 +143.4 0.021927 +146.7 0.040199 +160.7 0.03289 +169.2 0.464113 +171.8 0.062125 +172.2 0.350826 +172.8 0.014618 +174.9 0.021927 +205.2 100 + +# SampleName = 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID +# InChI = InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ +# InChIKey = NGSWKAQJJWESNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +35.2 2.934272 +37.2 2.288732 +64.8 1.643192 +89.5 0.410798 +91.1 6.690141 +93 34.741784 +101.4 0.469484 +103.8 1.525822 +105.9 0.352113 +117.1 9.565728 +119.1 100 +134.1 0.176056 + +# SampleName = N-Carbamoyl-L-Aspartic acid +# InChI = InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 +# InChIKey = HLKXYZVTANABHZ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.04535599998826 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000011000000000000000000000011000000000001100010100000010100011100001010011001000011000100110100010100100111111010010000000000000000000000000000 +59.1 0.918197 +93 5.008347 +114.8 14.858097 +129.2 0.751252 +131.9 67.278798 +144.7 0.66778 +158 1.335559 +175.2 100 + +# SampleName = Dodecanedioate +# InChI = InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) +# InChIKey = TVIDDXQYHWJXFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.5331840000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +58.9 0.125398 +128.8 0.019292 +130.7 0.057876 +146.8 0.028938 +153.3 0.04823 +167.3 0.086814 +169 0.077168 +185 0.106106 +196.7 0.09646 +211.4 0.617343 +229.2 100 + +# SampleName = Cumate +# InChI = InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) +# InChIKey = CKMXAIVXVKGGFM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362400000977 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000001001000000000000100001000011000100101101111000000000000000000000000000 +59.2 0.635838 +107 0.346821 +119 100 +135.1 0.867052 +163.1 45.491329 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1 +# InChIKey = WIIZWVCIJKGZOK-IUCAKERBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.05084399998168 +# MSLevel = MS2 +# IonizedPrecursorMass = 321 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +35.1 19.117647 +42.3 7.983193 +46.1 34.033613 +47 5.042017 +55.5 0.840336 +59.3 100 +65.8 0.840336 +70.8 2.10084 +78.3 8.193277 +79 37.605042 +80.8 0.840336 +82.8 19.537815 +83.9 2.731092 +85.1 0.840336 +92.2 2.731092 +92.9 6.092437 +94.9 1.470588 +96.9 34.663866 +99 15.966387 +105 3.571429 +106 15.756303 +107.4 1.05042 +115.1 1.05042 +117 2.521008 +117.7 1.260504 +118.3 2.310924 +119.1 7.773109 +121.2 98.109244 +122.5 4.831933 +126.8 1.05042 +131.3 1.890756 +135.2 2.521008 +136.4 0.840336 +143.5 0.630252 +145.2 1.05042 +147.3 1.05042 +147.8 3.361345 +151.3 26.680672 +152.2 10.504202 +158.7 0.630252 +161.3 1.680672 +161.9 1.05042 +174.2 1.05042 +261.4 3.571429 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1 +# InChIKey = WIIZWVCIJKGZOK-IUCAKERBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.05084399998168 +# MSLevel = MS2 +# IonizedPrecursorMass = 321 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +35.1 18.846154 +42.2 10 +45.2 1.346154 +46 16.923077 +46.8 4.423077 +54.9 1.923077 +59.2 76.923077 +70.4 0.961538 +71.2 2.884615 +73 1.923077 +75 1.923077 +77.1 3.461538 +78.1 14.423077 +79.2 21.346154 +83.2 17.692308 +85.2 1.730769 +90.9 1.153846 +92.2 1.923077 +93.2 8.076923 +95 2.5 +97.1 49.615385 +99.1 34.615385 +101.7 1.538462 +103.3 0.384615 +105.5 2.115385 +106.3 19.807692 +111 2.5 +113.1 6.538462 +113.5 1.346154 +114.9 1.730769 +117 4.038462 +118 8.269231 +119.3 3.076923 +121.3 100 +122.3 5.961538 +126.5 3.269231 +131.5 1.730769 +133 1.346154 +133.6 1.538462 +135.1 2.692308 +136.1 3.076923 +137.1 2.884615 +139.1 3.461538 +141 8.076923 +143.4 0.769231 +146.3 5.384615 +147.1 2.692308 +148 12.5 +151.3 65.576923 +152.2 97.115385 +159.1 4.230769 +161.3 1.730769 +163.4 1.346154 +171 0.576923 +176.1 3.076923 +178.9 2.115385 +179.5 0.576923 +187 3.461538 +212.7 0.384615 +261.2 11.923077 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1 +# InChIKey = WIIZWVCIJKGZOK-IUCAKERBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.05084399998168 +# MSLevel = MS2 +# IonizedPrecursorMass = 321 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +59.3 0.164489 +76.9 0.42036 +90.9 0.694508 +95.1 0.703646 +99.2 0.082244 +104.5 0.073106 +109 2.266289 +113.2 0.319839 +115 0.201042 +118.8 0.045691 +123.1 0.47519 +126.1 0.100521 +127.2 1.480398 +131 0.091383 +133.6 0.045691 +137.1 0.338116 +141 2.439916 +144.9 0.520881 +147.3 4.066527 +149 0.027415 +152 0.89555 +155 0.36553 +157 0.182765 +159.1 0.557434 +162.7 0.201042 +164 0.045691 +165 0.118797 +168.8 0.045691 +173.3 0.063968 +176.3 0.146212 +177.1 0.228457 +181.2 0.091383 +183 0.05483 +194.6 1.31591 +195.2 0.127936 +198.9 0.118797 +200.7 0.082244 +203.1 0.091383 +204.2 0.063968 +204.9 0.201042 +206.9 0.045691 +212.8 0.091383 +216.8 0.073106 +223.3 0.904688 +225 0.100521 +229.3 2.924244 +231 0.164489 +235.1 0.063968 +237.1 0.26501 +239.4 0.292424 +245.1 1.187974 +249.3 0.657955 +257 3.8929 +259.1 0.091383 +261.3 4.559993 +261.5 1.452984 +263.1 3.828932 +271.2 0.05483 +275.2 3.180115 +277.3 3.499954 +283.2 0.063968 +285.3 1.187974 +289.1 0.667093 +303.8 0.036553 +321.2 100 + +# SampleName = CYCLOHEXANECARBOXYLIC ACID +# InChI = InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) +# InChIKey = NZNMSOFKMUBTKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000000000100000100001001011000000000100000001001000110101000111000000000000000000000000000 +45 2.446256 +59.2 2.520385 +60.8 0.296516 +68.9 1.260193 +81.3 0.370645 +83.2 4.521868 +88.7 0.222387 +127.1 100 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 15.599855999994361 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +58.9 0.013995 +73.3 0.013995 +92.7 0.015745 +152.8 0.033239 +155.1 0.05948 +165.3 0.066478 +168.9 0.052482 +184.9 0.015745 +193.3 0.09097 +229 100 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 15.599855999994361 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +58.8 0.040882 +72.8 0.033217 +93.3 0.025551 +96.9 0.125201 +103.1 0.022996 +104.3 0.020441 +121.6 0.010221 +125.2 0.058768 +128.8 0.045992 +141.1 0.135422 +152.7 0.017886 +160.8 0.007665 +165.2 0.539132 +169.2 0.053658 +188.9 0.191635 +193.2 0.102205 +210.7 0.00511 +228 0.028106 +229 100 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -83.32989600000928 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +93.3 8.409506 +110.2 3.290676 +112.3 0.287281 +128.6 0.104466 +135 0.992426 +136.3 0.96631 +166.3 0.182815 +181.8 0.208932 +183.3 3.081745 +204.8 1.227475 +217.8 0.182815 +226.2 100 +226.4 78.924001 +325.4 0.156699 + +# SampleName = N-Carbamylglutamate +# InChI = InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 +# InChIKey = LCQLHJZYVOQKHU-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.6954200000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000000000001100010000000010100011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +45.2 0.901526 +59.3 8.599168 +125.8 0.277393 +126.9 0.901526 +128.1 10.124827 +129 29.472954 +143.2 3.467406 +145.2 1.386963 +146.2 53.606103 +157 0.693481 +171.2 5.339806 +189.1 100 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 15.599855999994361 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +25.7 0.146199 +35.2 8.528265 +40 0.487329 +54.9 0.146199 +57.4 0.438596 +58.8 0.194932 +62 4.385965 +63.7 0.487329 +78 1.267057 +78.4 0.536062 +81.7 0.389864 +87.2 0.584795 +88.4 4.824561 +89.1 6.237817 +91.6 0.146199 +101.6 0.194932 +103.7 0.341131 +108.2 0.877193 +113 0.82846 +114.4 11.25731 +115.1 5.79922 +123.1 0.341131 +124 13.645224 +125.1 40.009747 +125.8 0.243665 +127.9 0.682261 +129.1 100 +129.7 0.438596 +141 28.752437 +149.8 0.536062 +151.2 0.389864 +152.1 0.292398 +152.8 0.341131 +165.4 12.037037 +166.3 0.389864 +188.8 1.120858 +189.4 1.608187 +193.1 5.750487 +193.8 0.633528 +229.1 2.436647 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 140.08685200002446 +# MSLevel = MS2 +# IonizedPrecursorMass = 432 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +58.8 1.698514 +97.2 1.273885 +126.8 100 +223.9 0.636943 +244.8 4.246285 +260.3 22.505308 +260.7 4.03397 +311.9 0.424628 +345.3 2.760085 +358 5.095541 +371 18.259023 +415 1.698514 +432.1 11.252654 +432.5 9.766454 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.43951200001811 +# MSLevel = MS2 +# IonizedPrecursorMass = 251 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +44.9 0.219132 +59 0.09271 +97.1 2.250316 +122.9 0.096924 +156.5 6.76359 +157 100 +191.6 0.029499 +205.6 0.198062 +213 0.016856 +219.7 0.025284 +251.3 43.105773 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 140.08685200002446 +# MSLevel = MS2 +# IonizedPrecursorMass = 432 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +58.9 1.041667 +65.4 0.416667 +126.8 100 +245 3.125 +344.4 1.666667 +370.7 3.958333 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600006217 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +59 55.294118 +60.1 3.137255 +64.7 1.176471 +66.1 3.529412 +77.9 1.960784 +78.4 4.313725 +79.8 7.058824 +80.4 3.137255 +81.9 2.745098 +90.2 1.960784 +91.2 2.745098 +91.7 4.313725 +93.3 1.568627 +95.4 1.568627 +96.8 2.352941 +100.2 4.705882 +102.1 1.960784 +105 7.45098 +106.2 16.470588 +106.9 15.294118 +108.2 77.254902 +124.3 1.568627 +133 100 +134.2 5.490196 +148.5 1.568627 +150.2 25.098039 +176.4 1.960784 +189.9 4.705882 +204.9 1.568627 +206.2 17.254902 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -280.2983800000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 407 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +159.1 2.004008 +203 21.643287 +203.6 10.02004 +407.8 100 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600006217 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +59 52.083333 +60.2 6.510417 +78.1 1.5625 +82 2.604167 +91 3.645833 +91.8 1.302083 +95.5 0.520833 +96.8 9.114583 +100 3.385417 +102.1 2.083333 +106.3 3.125 +107.3 18.489583 +107.9 60.677083 +124.6 1.041667 +133.1 100 +133.9 5.989583 +136.1 0.78125 +148.4 3.385417 +150.2 91.927083 +167.8 0.520833 +176.1 13.541667 +180.1 1.041667 +190.4 2.083333 +205 16.145833 +206.4 94.791667 + +# SampleName = Diflunisal +# InChI = InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) +# InChIKey = HUPFGZXOMWLGNK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.87455599998657 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010000000000000000000000001010000000000000000010000010000000001011100010010000100011110001010100101001111000000000000000000000000000 +32.1 61.538462 +32.6 11.538462 +40 15.384615 +46.3 100 +66.3 19.230769 +283.9 11.538462 + +# SampleName = PARA-CHLOROBENZOIC ACID +# InChI = InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = XRHGYUZYPHTUJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.468919999989112 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35.2 100 +59.2 11.607143 +65 6.25 +79.1 8.035714 +80.1 25 +82.2 5.357143 +91.6 7.142857 +94.9 10.714286 +97.4 3.571429 +111 10.714286 +118.8 68.75 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.24451600001225 +# MSLevel = MS2 +# IonizedPrecursorMass = 242 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +42.1 77.304965 +50 4.255319 +52.2 9.219858 +58.9 4.964539 +65 39.716312 +67 51.77305 +80.2 3.546099 +81.1 100 +82.4 6.382979 +90.8 21.276596 +98.7 2.12766 +108.2 29.787234 +108.8 17.730496 +110.3 43.971631 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -54.6726240000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +58.9 0.685938 +89 0.195982 +95 2.694757 +97 0.44096 +107 1.126899 +110.5 0.342969 +117 0.538951 +124.9 0.195982 +135.2 1.126899 +141 0.244978 +143.3 0.293974 +149.1 0.244978 +154.9 4.017638 +158.6 0.195982 +165 19.10828 +166.8 0.195982 +184.9 0.195982 +186.9 0.881921 +209.1 0.391965 +211.4 1.763841 +214.3 0.146987 +247.3 100 +248.2 0.146987 +254.1 0.195982 +269.3 0.587947 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +34.9 0.156495 +41.1 1.564945 +43.1 4.460094 +44.8 0.625978 +57.3 34.741784 +59 11.971831 +85.1 62.050078 +87.3 100 +101.2 0.86072 +102.9 4.381847 +129 1.643192 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -83.32989600000928 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +41.9 43.771626 +49.9 1.211073 +58.6 1.211073 +65.6 4.67128 +66.1 43.944637 +67.2 1.730104 +90.1 1.730104 +93.2 100 +104 1.903114 +104.7 1.730104 +105.4 0.692042 +106.1 0.865052 +109.9 1.903114 +128.2 1.557093 +130.9 1.038062 +131.9 17.128028 +132.7 2.595156 +134.9 2.422145 +144.2 0.519031 +161.2 1.038062 +175.1 10.380623 + +# SampleName = Diethyl phosphate +# InChI = InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6) +# InChIKey = UCQFCFPECQILOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -32.219462000000476 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001000000000000000000001000000000001000100100101000000000101010100000001110000010110001010101100010000000000000000000000000000 +59 0.134477 +78.1 0.098955 +78.9 100 +92.7 0.020298 +97.1 0.7891 +109.3 0.02791 +123.3 0.022836 +124.2 0.111641 +125 82.292195 +138.1 0.012686 +152.9 14.663047 + +# SampleName = 2-Deoxyribose 5'-phosphate +# InChI = InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1/f/h8-9H +# InChIKey = KKZFLSZAWCYPOC-PYHARJCCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000010000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +59.3 0.097782 +79 0.45224 +93 0.055002 +96.9 7.828638 +130.7 0.042779 +151 0.067225 +152.7 0.18334 +169.1 0.440017 +174.8 0.030557 +177 0.195563 +185.4 0.061113 +195.3 3.526248 +213.2 100 + +# SampleName = Dichloroacetate +# InChI = InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +# InChIKey = JXTHNDFMNIQAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 64.09133600000416 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +35 0.103199 +45 0.378397 +59.1 0.355464 +68.9 0.240798 +70.8 0.745327 +82.9 64.499484 +89.2 0.584795 +91 0.103199 +93.9 0.114666 +126.8 100 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 30.71167599998148 +# MSLevel = MS2 +# IonizedPrecursorMass = 200 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +73.7 0.067137 +80.9 0.525904 +113 0.167842 +119.9 0.198613 +131 0.05315 +131.6 0.013987 +136 4.635224 +138.3 0.022379 +139.8 0.039163 +168 0.005595 +182.6 0.072731 +200.3 100 + +# SampleName = Dichloroacetate +# InChI = InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +# InChIKey = JXTHNDFMNIQAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 64.09133600000416 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +35.1 0.980597 +44.9 0.959733 +53.3 0.16691 +59 0.605049 +68.7 0.542458 +69.3 0.16691 +70 0.312956 +70.7 0.104319 +72.8 0.062591 +80.8 0.125183 +83.1 100 +85 0.229501 +127 1.836011 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +40.7 1.459854 +46 4.014599 +51.4 1.824818 +64.9 5.839416 +79.2 13.138686 +80.2 33.211679 +80.9 2.189781 +89.2 64.963504 +90.8 12.043796 +93.1 4.014599 +96.9 52.189781 +103.9 2.919708 +106.3 12.408759 +107.1 11.313869 +108 9.854015 +109 10.948905 +115.1 1.824818 +117.1 8.029197 +132.1 4.744526 +132.3 2.189781 +133.9 100 +135.2 45.620438 + +# SampleName = 2,5-DIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) +# InChIKey = WXTMDXOMEHJXQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +52.6 0.211864 +59.1 1.800847 +70.7 0.105932 +79.1 0.211864 +81.2 2.612994 +92.6 0.45904 +94.9 0.105932 +107.8 35.169492 +109.1 100 +111.3 0.141243 +122.6 0.070621 +125.2 0.282486 +138 0.247175 +152.9 26.44774 + +# SampleName = 2-Deoxyglucose 6-phosphate +# InChI = InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5?,6+/m1/s1 +# InChIKey = UQJFZAAGZAYVKZ-CERMHHMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -27.528005999982952 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001010100100100000000001101110111000011110010010101011010101000111000000000000000000000000000 +55.2 0.336352 +57 0.853816 +59 0.750323 +78.9 100 +83.8 0.155239 +85.1 2.380336 +90.7 0.129366 +96.4 0.362225 +97 52.988357 +98.7 0.258732 +120.7 0.284605 +138.7 1.474774 + +# SampleName = Canavanine +# InChI = InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 +# InChIKey = FSBIGDSBMBYOPN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -83.66424400003325 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000001100000000000000000100000000001000000000000001010000011000001000001100110100001010100101100000110011101000011000001100100011100101111111010010000000000000000000000000000 +45.2 0.199159 +58.8 0.420447 +72 0.110644 +74.3 4.735561 +92.8 0.663864 +98.8 1.28347 +100.2 0.376189 +115.1 12.524895 +116.3 0.354061 +117.9 19.805267 +128.8 0.398318 +130.4 0.331932 +132.9 0.73025 +156.8 0.132773 +157.3 0.154902 +175 100 + +# SampleName = CYCLOHEXANECARBOXYLIC ACID +# InChI = InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) +# InChIKey = NZNMSOFKMUBTKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000000000100000100001001011000000000100000001001000110101000111000000000000000000000000000 +45.2 0.357895 +58.8 0.484211 +68.7 0.063158 +83 1.936842 +84.9 0.105263 +88.8 0.189474 +93.3 0.105263 +127 100 + +# SampleName = 3,4-Dihydroxymandelate +# InChI = InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) +# InChIKey = RGHMISIYKIHAJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +44.9 3.157895 +46.3 17.894737 +51.4 10.526316 +52.3 4.210526 +53.4 7.368421 +59.3 15.789474 +79.2 8.421053 +91.8 44.210526 +92.2 26.315789 +108.2 100 +109.2 51.578947 +119 7.368421 +123.4 3.157895 +135.9 93.684211 +136.8 75.789474 + +# SampleName = Cumate +# InChI = InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) +# InChIKey = CKMXAIVXVKGGFM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362400000977 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000001001000000000000100001000011000100101101111000000000000000000000000000 +34.8 100 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.985779999990086 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +42.2 50.154799 +66.2 3.405573 +67.2 100 +78.5 0.412797 +80.9 1.135191 +110.1 91.021672 + +# SampleName = BENZOIC ACID +# InChI = InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) +# InChIKey = WPYMKLBDIGXBTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +59.1 3.290247 +77.1 100 +92.8 9.165687 +105.9 0.470035 +121.2 57.579318 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 15.599855999994361 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +35.2 2.309859 +39.9 0.225352 +49.8 0.084507 +54.8 0.112676 +57.4 0.225352 +59.1 0.478873 +61.9 1.859155 +79 0.591549 +87.7 0.309859 +88 1.042254 +89 2.140845 +93.2 0.197183 +96.2 0.112676 +102.1 0.253521 +103.3 0.084507 +103.9 0.394366 +108.3 0.225352 +110.7 0.112676 +111.3 0.478873 +113.9 1.070423 +115.1 1.15493 +119.8 0.084507 +121.4 0.084507 +124.3 8.788732 +125.1 87.380282 +125.9 0.619718 +128.5 2.507042 +129.1 92.788732 +129.9 0.084507 +133 0.140845 +134.3 0.253521 +135.9 0.591549 +138 0.225352 +138.5 0.197183 +141.2 100 +149.1 0.450704 +150.2 1.492958 +152.1 0.450704 +152.4 0.253521 +156.3 0.056338 +165.2 58.788732 +166.3 0.366197 +173.9 0.112676 +187.9 0.478873 +189.3 15.211268 +189.8 0.28169 +193.2 8.450704 +229.1 51.464789 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +40.9 15.322581 +41.5 1.209677 +43.2 14.112903 +57.2 100 +59.1 18.548387 +85.1 39.112903 +86.9 41.935484 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.80615600005603 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +58.9 0.055513 +135 0.090209 +144.8 0.027757 +173.3 0.506557 +179.2 0.367775 +191.1 5.232114 +207.3 0.201235 +242.8 0.027757 +271.2 0.027757 +284.7 0.027757 +293.4 0.131844 +307.6 0.055513 +309.8 0.034696 +353.5 100 + +# SampleName = 2,4-DINITROPHENOL +# InChI = InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +# InChIKey = UFBJCMHMOXMLKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.74522799999022 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000010000010010101100100101100110111010101010001111011111000000000000000000000000000 +38 0.039429 +39.2 0.297906 +40 0.074476 +41.1 0.131429 +42 0.626479 +45 0.039429 +46.1 4.359064 +50.2 0.087619 +50.9 5.883641 +52.2 0.376763 +53.2 0.113905 +56.7 0.013143 +58.8 0.030667 +61.3 0.013143 +62.8 0.039429 +64.3 0.736003 +65.3 0.04381 +66 0.201525 +67.1 0.092 +69 0.512573 +73.2 0.13581 +78.3 0.092 +79.2 9.953562 +81.1 0.258477 +81.7 0.039429 +82.9 0.148953 +83.4 0.105143 +85.3 0.030667 +89.9 0.039429 +90.9 0.162096 +92.3 0.306668 +93 0.311049 +95.2 32.274599 +96 0.096381 +97.2 0.061334 +105.9 0.223429 +107 0.784193 +108.1 0.854289 +109.1 100 +110 0.04381 +111.9 0.026286 +119.9 2.733725 +121.5 0.039429 +123 77.858582 +125.1 0.530097 +135.9 0.359239 +137.1 79.242969 +140.1 0.118286 +153 30.307544 +181.9 0.092 +183.1 24.467712 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -83.32989600000928 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +42 18.320611 +59.2 0.902151 +65.9 5.829285 +66.9 0.208189 +93.1 100 +93.9 1.249133 +97.1 0.485774 +104.2 0.277585 +106.4 0.832755 +110 4.163775 +128.3 1.179736 +131.9 4.99653 +132.8 1.873699 +135.2 8.188758 +144.6 0.55517 +148.7 0.693963 +149.9 0.485774 +160.8 1.734906 +162.3 0.693963 +175.2 10.687023 +176.6 0.416378 +189.1 0.971548 +190.2 0.485774 +226.3 1.249133 +280.6 2.151284 + +# SampleName = 3,4-Dihydroxymandelate +# InChI = InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) +# InChIKey = RGHMISIYKIHAJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +46.2 1.305057 +51.4 2.773246 +59.2 4.893964 +64.8 1.141925 +69 0.978793 +79.1 2.446982 +81.1 7.993475 +90.9 1.957586 +91.7 4.404568 +92.8 4.404568 +95.1 6.199021 +100.9 1.794454 +107.8 13.376835 +109.2 34.747145 +119.2 1.305057 +123 3.262643 +136.1 21.37031 +137.3 100 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600006217 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +46.1 0.39267 +59.1 16.688482 +59.9 1.963351 +85.1 0.327225 +93 1.17801 +94.9 0.91623 +97 0.589005 +132.9 0.589005 +135.7 0.26178 +146.2 2.683246 +150.1 39.659686 +154.5 0.65445 +167.8 1.17801 +175.8 2.748691 +177.8 0.196335 +205.2 10.732984 +206.2 71.465969 +208.1 0.196335 +220.5 0.26178 +222.5 0.78534 +233.6 0.78534 +248.6 0.327225 +266 100 + +# SampleName = 2,5-DIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) +# InChIKey = WXTMDXOMEHJXQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +40.8 1.775148 +80.3 1.47929 +107.9 100 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +45.9 8.75 +92.6 16.25 +105.8 2.5 +121.1 27.5 +122.2 100 + +# SampleName = 2,6-Dichloro-4-nitroaniline +# InChI = InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 +# InChIKey = BIXZHMJUSMUDOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 42.293271999994886 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000001001000000100000001100010000000000010010100000100111100000101000101100001011011111000000000000000000000000000 +35.2 84.87395 +46 100 +50.1 6.722689 +59.2 31.932773 +63.1 2.521008 +73.7 17.647059 +75.3 6.722689 +87.3 18.487395 +88.1 7.563025 +95.3 16.806723 +102.9 10.084034 +122.8 51.260504 +133 16.806723 +138.9 5.882353 +158 10.084034 +173.3 9.243697 +189.2 40.336134 +205.7 4.201681 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.80615600005603 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +58.8 0.162168 +92.9 0.092668 +134.9 2.293525 +136.7 0.185335 +153.1 0.057917 +154.9 0.463338 +161 1.123596 +171.1 0.046334 +173.2 12.568053 +174.9 0.03475 +179 20.827059 +191.2 100 +193.5 0.127418 +202.7 0.057917 +207.2 0.092668 +217.1 0.139002 +236.7 0.069501 +243.5 0.127418 +271.1 0.069501 +285 0.092668 +293.3 0.150585 +307.5 0.162168 +353.4 22.159157 + +# SampleName = Daminozide +# InChI = InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +# InChIKey = NOQGZXFMHARMLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.51624399998036 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000010001000000010001011110000000010001011100001110011101000011000000100100011110000111111110010000000000000000000000000000 +59 0.072315 +60.9 0.009642 +71.7 0.012053 +72.3 0.033747 +97.2 0.752079 +98.1 0.081957 +99.1 0.303724 +99.8 0.028926 +115.1 1.239002 +125.9 0.024105 +141.2 20.99072 +158.2 0.055442 +159.1 100 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.43951200001811 +# MSLevel = MS2 +# IonizedPrecursorMass = 251 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +33.1 0.505415 +41.3 56.895307 +45.1 2.454874 +55.2 53.935018 +59.2 0.577617 +66.2 4.187726 +78.4 0.505415 +79.9 1.444043 +96.9 100 +108.1 0.505415 +120.7 0.505415 +123.3 6.570397 +205.5 0.144404 + +# SampleName = 2-Deoxyribose 1-phosphate +# InChI = InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1 +# InChIKey = KBDKAJNTYKVSEK-VPENINKCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000110000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +79.2 2.185792 +92.8 1.760777 +96.9 0.819672 +117.2 0.425015 +122.8 0.151791 +136.6 0.151791 +150.8 0.33394 +152.9 0.364299 +153.9 0.121433 +169.4 1.730419 +194.5 0.33394 +213.1 100 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 30.71167599998148 +# MSLevel = MS2 +# IonizedPrecursorMass = 200 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +33.1 6.158537 +49.2 5.060976 +56.8 1.219512 +59.3 1.768293 +72.1 8.902439 +74.1 37.317073 +75.2 0.609756 +80 40.243902 +80.9 100 +96.3 1.158537 +112.9 12.195122 + +# SampleName = PARA-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = BBYDXOIZLAWGSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +48.9 3.535354 +74.8 18.181818 +77 3.030303 +79 100 +95.3 56.565657 + +# SampleName = 2,6-Dichloro-4-nitroaniline +# InChI = InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 +# InChIKey = BIXZHMJUSMUDOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 42.293271999994886 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000001001000000100000001100010000000000010010100000100111100000101000101100001011011111000000000000000000000000000 +35.2 30.434783 +46.3 53.511706 +59.2 29.09699 +62.2 2.006689 +65.7 2.006689 +73.2 2.675585 +74.9 7.023411 +79.1 1.337793 +87.3 7.023411 +88.7 1.672241 +95 14.381271 +95.8 2.341137 +102.8 17.725753 +114.9 1.003344 +123.3 69.899666 +133.1 7.692308 +139.3 41.471572 +148.3 1.337793 +148.8 4.013378 +157.8 6.354515 +158.9 2.675585 +169.1 16.722408 +174.9 7.023411 +189.3 61.87291 +205.2 100 + +# SampleName = ORTHO-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) +# InChIKey = NSTREUWFTAOOKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +44.9 0.005771 +74.9 8.079176 +78.9 0.057708 +93 0.204865 +94.1 0.043281 +95.1 100 +108.4 0.011542 +138.9 0.461667 + +# SampleName = PARA-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = BBYDXOIZLAWGSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +49.2 18.811881 +74.9 18.811881 +79.2 100 +94.9 8.910891 + +# SampleName = Formiminoaspartate +# InChI = InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = XTPIFIMCFHNJOH-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13073600001371 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000011000000000001100010100000010000001100000010011001000011000100110100010100100111111010010000000000000000000000000000 +71.2 0.046053 +88.1 0.211845 +97.3 2.182923 +99.1 1.409229 +110.7 0.046053 +114 0.082896 +115.1 7.515888 +115.9 0.211845 +116.5 0.018421 +119 0.055264 +127 0.073685 +131.8 2.818458 +141.2 3.69347 +157.6 0.036843 +159 100 + +# SampleName = ORTHO-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) +# InChIKey = NSTREUWFTAOOKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +49 4.447633 +72.9 0.17934 +75.2 100 +78.9 0.609756 +95.1 0.753228 + +# SampleName = ORTHO-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) +# InChIKey = NSTREUWFTAOOKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +49.2 0.958658 +75 100 +78.8 0.215698 +93.3 0.227681 +95.1 4.649491 + +# SampleName = ORTHO-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) +# InChIKey = NSTREUWFTAOOKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +48.9 0.098994 +75.2 100 +79.1 0.197987 +91.5 0.041247 +92.9 0.30523 +95.1 47.483914 +108 0.049497 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 140.08685200002446 +# MSLevel = MS2 +# IonizedPrecursorMass = 432 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +96.6 0.98401 +126.9 25.584256 +259.9 6.150062 +261.8 0.615006 +357.7 0.615006 +369.9 0.738007 +370.9 1.845018 +371.4 0.738007 +432.3 100 + +# SampleName = Formiminoaspartate +# InChI = InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = XTPIFIMCFHNJOH-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13073600001371 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000011000000000001100010100000010000001100000010011001000011000100110100010100100111111010010000000000000000000000000000 +42.2 0.540216 +43.3 11.584634 +57.9 0.90036 +59 10.32413 +68.6 0.30012 +69.9 1.980792 +71.2 4.381753 +71.9 0.30012 +79.3 1.20048 +86.7 0.360144 +88.1 30.252101 +94.7 0.960384 +97.1 74.969988 +98.1 1.020408 +99.3 0.540216 +113.8 3.0012 +115.1 100 +132.2 25.030012 +141.2 9.903962 +159.2 24.789916 + +# SampleName = Formiminoaspartate +# InChI = InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = XTPIFIMCFHNJOH-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13073600001371 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000011000000000001100010100000010000001100000010011001000011000100110100010100100111111010010000000000000000000000000000 +40.3 1.355932 +41.1 17.627119 +41.8 9.152542 +43.2 100 +58.3 3.050847 +58.8 13.220339 +69.1 3.050847 +70.7 4.067797 +71 6.440678 +79.4 3.050847 +81 1.016949 +88.4 6.779661 +94.9 5.084746 +97.2 13.559322 + +# SampleName = Dodecanedioate +# InChI = InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) +# InChIKey = TVIDDXQYHWJXFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.5331840000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +58.8 37.5 +78.6 100 +80.8 25 + +# SampleName = Formiminoaspartate +# InChI = InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = XTPIFIMCFHNJOH-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13073600001371 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000011000000000001100010100000010000001100000010011001000011000100110100010100100111111010010000000000000000000000000000 +41.3 47.239264 +42.2 9.815951 +43.3 100 +58.4 2.453988 +59 6.748466 +71.2 3.680982 +78.8 3.067485 + +# SampleName = Dodecanedioate +# InChI = InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) +# InChIKey = TVIDDXQYHWJXFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.5331840000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +58.9 0.632911 +71 0.553797 +82.8 0.632911 +92.7 0.39557 +139.3 1.186709 +165 3.401899 +167.4 75.870253 +169.4 0.316456 +185.3 1.661392 +196.4 0.712025 +211.3 100 +229.3 7.753165 + +# SampleName = META-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = MXNBDFWNYRNIBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +75.1 0.042252 +79.3 0.443646 +92.8 0.015845 +95 11.033062 +139.1 100 + +# SampleName = 3,5-Dinitrosalicylate +# InChI = InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) +# InChIKey = LWFUFLREGJMOIZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.425532000003841 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000000010000000010000110000001000000000010000010011101100110101100110111010101010101111011111000000000000000000000000000 +58.8 0.019935 +137.4 0.014072 +152.9 0.031662 +165 0.014072 +167.4 0.018762 +180.3 0.073877 +181.2 0.012899 +183.1 2.345298 +193.1 0.009381 +226.4 0.423326 +227 100 +227.5 16.093437 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600006217 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +59 22.440538 +59.9 2.585315 +93.3 0.827301 +94.9 1.240951 +97.2 1.654602 +102.2 1.034126 +106.6 1.861427 +108.3 4.136505 +124.4 0.310238 +127.9 0.620476 +133.1 19.648397 +133.7 1.240951 +134.4 0.310238 +136.2 0.517063 +146 1.447777 +149.3 0.620476 +150.1 100 +155 0.930714 +168.1 0.827301 +172.5 0.310238 +176.2 12.719752 +177.9 0.310238 +205.5 11.06515 +206.4 80.041365 +209.1 0.517063 +223 0.41365 +265.9 10.651499 + +# SampleName = Daminozide +# InChI = InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +# InChIKey = NOQGZXFMHARMLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.51624399998036 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000010001000000010001011110000000010001011100001110011101000011000000100100011110000111111110010000000000000000000000000000 +42.2 100 +51.9 0.71048 +53.9 0.71048 +59.2 0.62167 +71 0.35524 +72.1 1.865009 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -280.2983800000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 407 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +58.8 0.078555 +101 0.157109 +103.2 0.196386 +103.8 0.117832 +145.1 0.078555 +150.7 0.235664 +239.2 0.43205 +343.3 0.510605 +345.4 0.549882 +407.7 100 + +# SampleName = N-Ethylglutamine +# InChI = InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +# InChIKey = DATAGRPVKZEWHA-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16630799997938 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011101001110011001011011000001100100011100101111111110010000000000000000000000000000 +84.1 0.092286 +84.9 0.038453 +99.4 0.046143 +106.8 0.030762 +115.1 0.053834 +126.8 0.092286 +128.2 0.592171 +129.2 0.615243 +147.2 0.123049 +154.3 0.046143 +155 5.898639 +173.1 100 + +# SampleName = N-Ethylglutamine +# InChI = InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +# InChIKey = DATAGRPVKZEWHA-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16630799997938 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011101001110011001011011000001100100011100101111111110010000000000000000000000000000 +39.7 0.728155 +41.8 3.883495 +54 0.970874 +56.5 2.427184 +58.1 11.650485 +59.1 2.669903 +68.9 1.456311 +69.8 0.970874 +71.9 7.76699 +74 62.864078 +82.1 51.699029 +84.3 100 +86.2 64.805825 +97.7 2.184466 +99.1 48.058252 +100.1 16.019417 +100.9 4.61165 +108.7 1.213592 +110.5 1.699029 +112.2 14.805825 +125 23.786408 +125.9 7.76699 +126.9 33.980583 +128.4 8.495146 +129.4 6.553398 +155.1 36.650485 + +# SampleName = N-Ethylglutamine +# InChI = InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +# InChIKey = DATAGRPVKZEWHA-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16630799997938 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011101001110011001011011000001100100011100101111111110010000000000000000000000000000 +40.3 36.363636 +41 54.545455 +52.2 40.909091 +58 77.272727 +72.3 22.727273 +73.7 45.454545 +82 100 +84.3 59.090909 +86.4 36.363636 + +# SampleName = Ethanolamine phosphate +# InChI = InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) +# InChIKey = SUHOOTKUPISOBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.818365999999969 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000101000001100010000101010100101100000100010101000111000001110000011100101011111010010000000000000000000000000000 +78.9 100 +107.6 0.140627 +110.1 0.267192 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -280.2983800000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 407 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +95.1 6.603774 +97 3.301887 +122.7 1.415094 +168.2 4.245283 +180.9 1.415094 +195.6 4.245283 +207 3.301887 +217 1.415094 +231 2.358491 +233.3 7.075472 +251.4 8.962264 +261.8 1.886792 +289.5 38.679245 +323.3 3.301887 +325.4 11.792453 +327.9 5.188679 +341.5 8.962264 +343.4 39.622642 +345.4 6.603774 +351.5 0.943396 +353.8 7.075472 +405.3 2.830189 +407.8 100 + +# SampleName = Etidronate +# InChI = InChI=1/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H +# InChIKey = DBVJJBKOTRCVKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 32.750144000004866 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000010000000000001000100000100000000000101000110000100110000010100000000101100010000000000000000000000000000 +59.1 0.399113 +136.6 0.115299 +143 0.097561 +145.1 0.159645 +160.8 0.035477 +161.3 0.026608 +169.3 7.78714 +170.9 0.026608 +172.5 0.949002 +205.5 100 + +# SampleName = Ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = WQXNXVUDBPYKBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.9515600000068 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +59 8.161803 +86 0.03343 +97.2 0.12417 +141 100 + +# SampleName = 2,3-Diphosphoglycerate +# InChI = InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 +# InChIKey = XOHUEYCVLUUEJJ-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.00628399999596 +# MSLevel = MS2 +# IonizedPrecursorMass = 265 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +59.2 3.656352 +99.3 0.02443 +115 0.028502 +136.1 0.052932 +140.7 0.012215 +143.6 0.020358 +149 0.016287 +154.9 0.057003 +165.6 0.016287 +167.1 10.749186 +171.1 0.036645 +177.2 0.207655 +183.3 0.02443 +189.4 0.012215 +205.4 47.780945 +219.4 0.044788 +220.9 0.057003 +247.3 0.390879 +265 100 + +# SampleName = Ethionamide +# InChI = InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) +# InChIKey = AEOCXXJPGCBFJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.19332000000054 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000010000000000001001000000100000000010000000000001101000010100000000010000010000101000001100011000111101000000000000000000000000000 +33.3 3.6 +58 100 +59.3 0.533333 +75.2 2.466667 +78.7 5 +91.7 0.4 +92.3 0.266667 +96.6 0.266667 +106.3 2.933333 +117.3 0.333333 +148.9 0.466667 +149.9 0.666667 + +# SampleName = 3-Ethoxybenzoate +# InChI = InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) +# InChIKey = DTFQMPQJMDEWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +59.2 0.611247 +72.9 0.488998 +75.2 4.278729 +79 1.466993 +92 100 +107.9 0.733496 +148.9 1.222494 + +# SampleName = 2,3-Diphosphoglycerate +# InChI = InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 +# InChIKey = XOHUEYCVLUUEJJ-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.00628399999596 +# MSLevel = MS2 +# IonizedPrecursorMass = 265 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +45 0.055911 +58.3 0.063898 +59.1 16.573482 +78.9 3.969649 +97 0.543131 +98.6 0.023962 +115 0.103834 +122.8 1.813099 +136.7 0.255591 +137.2 0.319489 +143 0.103834 +149.1 2.076677 +158.7 1.102236 +167.1 100 +171.3 0.095847 +177.1 11.653355 +183.1 0.055911 +185.1 1.158147 +200.9 0.039936 +203.2 0.119808 +205.4 72.364217 +219.6 0.071885 +221 0.055911 +228.9 0.047923 +247.2 0.742812 +247.4 0.303514 +265.2 9.057508 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +54.3 0.334169 +56.1 1.002506 +85.6 0.250627 +102.2 100 + +# SampleName = 2,3-Diphosphoglycerate +# InChI = InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 +# InChIKey = XOHUEYCVLUUEJJ-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.00628399999596 +# MSLevel = MS2 +# IonizedPrecursorMass = 265 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +44.8 0.111643 +59.1 29.362041 +79.1 50.685805 +92.1 0.095694 +94.7 0.063796 +96.9 6.523126 +101.3 0.111643 +115.4 0.143541 +123.1 13.939394 +136.9 12.695375 +139.1 0.46252 +148.9 8.91547 +154.8 0.031898 +159.2 7.799043 +165.2 0.143541 +167.1 69.569378 +171 0.175439 +177.1 14.194577 +178.9 0.207337 +179.5 0.047847 +185.2 3.062201 +190 0.095694 +205.4 100 +218.8 0.127592 +228.9 0.047847 +247.7 0.079745 +265.5 0.574163 + +# SampleName = 2,3-Diphosphoglycerate +# InChI = InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 +# InChIKey = XOHUEYCVLUUEJJ-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.00628399999596 +# MSLevel = MS2 +# IonizedPrecursorMass = 265 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +59.2 23.500166 +76.8 0.033146 +79.1 100 +97.1 9.529334 +98.7 0.049718 +122.9 7.424594 +137.1 15.16407 +139 0.397746 +148.9 7.457739 +158.8 5.336427 +167 9.661916 +176.9 1.740139 +178.4 0.082864 +184.8 0.248591 +189.7 1.425257 +190.6 0.149155 +205.5 46.917468 + +# SampleName = Dihydrocaffeate +# InChI = InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) +# InChIKey = DZAUWHJDUNRCTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000110000100001001100011000000110011011001010110101001111000000000000000000000000000 +44.7 0.277901 +59 0.732647 +72.6 0.03158 +93 0.20211 +99 0.277901 +109 0.290532 +119.1 0.271585 +120.8 0.30948 +123 0.069475 +135.1 0.094739 +137 5.507484 +141.2 0.303164 +144.9 0.183162 +148.7 0.13895 +151.3 0.132634 +181.2 100 + +# SampleName = Dihydrocaffeate +# InChI = InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) +# InChIKey = DZAUWHJDUNRCTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000110000100001001100011000000110011011001010110101001111000000000000000000000000000 +41.1 84.962406 +45.2 9.022556 +52.8 3.759398 +59.2 100 +65.3 10.526316 +78.7 2.255639 +80.8 11.278195 +89.9 6.015038 +91.4 13.533835 +93.3 41.353383 +108 62.406015 +109 69.172932 +117 21.804511 +118.9 8.270677 +121.3 12.781955 +133.6 5.263158 +135.2 9.022556 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.26727599998185 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +59.6 0.060579 +98.7 0.030289 +122.2 0.318037 +137.9 0.106012 +148.9 0.378616 +164.3 17.325458 +182.2 100 +201.3 1.075269 +229.2 0.545207 + +# SampleName = 2-Deoxyribose 5'-phosphate +# InChI = InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1/f/h8-9H +# InChIKey = KKZFLSZAWCYPOC-PYHARJCCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000010000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +58.6 0.046262 +59.1 0.185048 +79 14.119171 +92.9 0.138786 +96.9 100 +131.4 0.101776 +150.8 0.074019 +153.1 0.027757 +164.8 0.120281 +168.9 0.111029 +169.4 0.351591 +176.9 0.573649 +185.5 0.111029 +195.1 2.803479 +213.1 11.556255 + +# SampleName = Fructose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 +# InChIKey = GSXOAOHZAIYLCY-HSUXUTPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.442626000042765 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.1 1.25991 +68.9 0.017142 +77.1 1.324191 +79.1 0.321406 +82 0.034283 +87 0.077137 +91.2 0.411399 +92.8 0.085708 +95.3 1.199914 +97.1 6.200986 +100.9 0.077137 +104.9 1.135633 +109 0.441397 +113 0.582816 +115.3 0.518534 +115.6 0.021427 +117 0.265695 +118.5 1.289908 +119 51.699164 +123.3 0.287122 +127 0.21427 +128.5 0.038569 +131.2 0.222841 +132.2 0.021427 +133.2 0.424255 +135.8 0.025712 +137.1 3.479751 +138.8 0.372831 +140.9 0.874223 +141.4 0.227127 +142.9 0.094279 +147.8 0.038569 +148.9 0.017142 +151.2 4.713949 +152.6 0.042854 +154.7 0.167131 +157.4 0.021427 +161.3 0.385687 +164.6 0.017142 +169.1 1.919863 +172.1 0.257124 +172.7 0.068567 +176.1 0.017142 +176.6 0.034283 +178.7 0.012856 +181 0.017142 +182.9 0.479966 +186.9 0.068567 +191.1 0.15856 +197.4 0.059996 +198.6 0.21427 +199.3 9.419327 +200.9 0.029998 +205.3 0.132848 +209.1 0.10285 +213.1 0.077137 +215.1 0.077137 +216.4 0.184273 +221.3 0.711378 +223.2 0.621384 +227 0.2057 +238.8 0.012856 +241.1 4.765374 +241.9 0.038569 +259.1 100 + +# SampleName = 2,6-Dichloro-4-nitroaniline +# InChI = InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 +# InChIKey = BIXZHMJUSMUDOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 42.293271999994886 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000001001000000100000001100010000000000010010100000100111100000101000101100001011011111000000000000000000000000000 +34.9 0.625411 +46.1 0.691244 +59.2 1.859776 +59.9 0.246873 +62.3 0.082291 +72.6 0.082291 +74.1 0.115207 +88.1 0.082291 +95 0.54312 +103.2 0.724161 +122.8 2.468729 +132.7 0.230415 +133.4 0.082291 +138.9 3.620803 +141.1 0.148124 +149 1.316656 +158.8 1.135616 +162.6 0.049375 +169 3.357472 +172.3 0.246873 +175.2 6.599737 +177 0.246873 +189.3 2.156024 +190.2 0.329164 +203 0.049375 +205.4 100 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.86753199997793 +# MSLevel = MS2 +# IonizedPrecursorMass = 286 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +58.8 0.026722 +60.1 0.013361 +111.1 0.010689 +130.1 0.00668 +153.7 0.009353 +154.6 0.008017 +182.7 0.004008 +212.2 0.064133 +226.1 0.105551 +240.1 0.010689 +242.2 1.127664 +253.3 0.800321 +268.3 0.021378 +286.3 100 +501 0.002672 + +# SampleName = 2-Deoxyribose 5'-phosphate +# InChI = InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1/f/h8-9H +# InChIKey = KKZFLSZAWCYPOC-PYHARJCCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000010000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +58.9 0.227066 +77.3 0.045413 +78.4 1.61974 +78.9 65.561611 +81.3 0.060551 +97.1 100 +123 0.045413 +136.7 0.060551 +141.9 0.075689 +149.3 0.090827 +169.4 0.060551 +176.7 0.13624 +194.9 0.090827 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.26727599998185 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +80.4 1.2 +87.3 2.4 +91.8 4.4 +92.8 3.6 +107.9 10 +109 6 +121.1 7.2 +122.1 100 +123.1 6.8 +130.2 4 +135.4 4 +137.2 4.4 +147.2 2.8 +147.8 12.8 +148.4 32.8 +149 17.6 +160.7 1.6 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.86753199997793 +# MSLevel = MS2 +# IonizedPrecursorMass = 286 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +59.1 0.188731 +59.9 0.034315 +97.4 0.027452 +111.1 0.041178 +130.1 0.02402 +135.4 0.041178 +136 0.041178 +149.4 0.195594 +154.5 0.058335 +174.3 0.017157 +185.2 0.017157 +212.4 7.490907 +226.3 0.377462 +238.1 0.048041 +241.5 0.065198 +242.3 100 +253.3 1.774072 +256.1 0.075492 +268.1 0.017157 +286.3 96.36607 + +# SampleName = 2-Deoxyribose 5'-phosphate +# InChI = InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1/f/h8-9H +# InChIKey = KKZFLSZAWCYPOC-PYHARJCCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000010000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +43.2 0.11744 +45.4 0.04404 +64.7 0.04404 +79 100 +97.1 7.061069 + +# SampleName = Fructose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6u/m1/s1/f/h11-12H +# InChIKey = BGWGXPAPYGQALX-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +42.4 0.224335 +45.1 0.106826 +59.2 23.480397 +61.4 0.395257 +63.3 0.032048 +70.6 0.064096 +71.8 0.032048 +74.5 0.064096 +77.1 4.828544 +79 8.652922 +83.2 0.074778 +86.9 0.224335 +88.3 0.138874 +89.1 0.213652 +90.9 0.427305 +93 0.224335 +95.4 0.384574 +97.2 100 +99.5 0.074778 +101.2 2.029698 +102.8 0.053413 +104.8 1.057579 +113.5 0.192287 +114.9 0.363209 +116.2 0.213652 +116.9 2.04038 +119 59.918812 +121.4 0.213652 +125 0.20297 +126.8 0.224335 +131.2 1.036214 +133 0.106826 +134 0.320479 +137 0.138874 +139.2 10.095075 +141.1 2.457002 +142.9 0.320479 +143.5 0.096144 +144.9 0.160239 +145.3 0.053413 +147.9 0.074778 +151.2 5.234483 +154.9 0.2457 +156.8 0.096144 +161.2 0.747783 +161.4 0.192287 +169.2 8.813161 +172.2 3.247516 +176.9 0.096144 +177.1 0.074778 +178.8 0.04273 +180.9 0.032048 +183.1 0.576861 +193.1 0.106826 +195.3 0.096144 +197 0.512766 +198.3 0.181605 +199.5 17.273796 +205.5 0.160239 +213 0.128191 +216.3 0.65164 +216.7 0.074778 +221.3 0.801196 +223.3 1.602393 +227.1 0.256383 +229.6 0.064096 +241.1 1.196453 +241.5 0.256383 +242.3 0.053413 +259.2 12.669587 + +# SampleName = Dichloroacetate +# InChI = InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +# InChIKey = JXTHNDFMNIQAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 64.09133600000416 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +35.1 13.807531 +45.1 4.60251 +59 3.06834 +68.7 1.95258 +69.7 1.53417 +83.3 100 +126.8 0.83682 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -109.48506799999791 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +42 5.832534 +59.2 2.428891 +77.2 14.637264 +92.2 64.477469 +96.7 0.079898 +104.9 5.113455 +106.3 0.68712 +119.1 0.095877 +121.3 0.047939 +129.9 0.095877 +130.7 0.319591 +133 11.856823 +134.2 0.191755 +134.9 0.159795 +143.8 0.031959 +148.9 100 +151.3 0.031959 +159.1 0.127836 +173.3 0.031959 +181 0.127836 +197.3 0.143816 +204.6 0.047939 +225 0.207734 +241.4 7.75008 + +# SampleName = Dichloroacetate +# InChI = InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +# InChIKey = JXTHNDFMNIQAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 64.09133600000416 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +35.2 100 +83 10.909091 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.86753199997793 +# MSLevel = MS2 +# IonizedPrecursorMass = 286 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +43.2 0.9996 +58.9 1.879248 +76.9 0.79968 +79.1 0.519792 +129.4 0.19992 +130.7 0.119952 +142.9 0.519792 +144.1 0.359856 +155.7 0.319872 +156.9 0.439824 +157.8 1.119552 +167.3 0.59976 +169.1 1.839264 +169.9 0.559776 +171.2 0.679728 +179.4 1.119552 +180.4 0.519792 +181.2 2.159136 +182.2 6.997201 +183.3 2.079168 +184.2 6.477409 +185.1 5.837665 +193.4 1.119552 +194.5 6.677329 +195.3 1.959216 +196.3 14.47421 +197.2 64.454218 +198.4 3.918433 +208 4.078369 +208.4 1.559376 +210.3 11.47541 +211 0.319872 +212.4 100 +221.4 0.239904 +224.6 0.879648 +227.2 0.159936 +241.9 1.039584 + +# SampleName = Dichloroacetate +# InChI = InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +# InChIKey = JXTHNDFMNIQAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 64.09133600000416 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +35.2 100 +58.7 7.291667 +69.4 2.083333 +83.2 72.916667 + +# SampleName = Fructose 1,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1 +# InChIKey = RNBGYGVWRKECFJ-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.22685199999296 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001010100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +59.1 0.834028 +70.6 0.166806 +72.9 0.834028 +76.1 0.333611 +78.9 100 +80.9 0.208507 +91.9 0.333611 +97 98.874062 +100.9 0.29191 +115.1 1.501251 +118.9 0.208507 +120.2 0.458716 +121.2 0.458716 +131.9 3.794829 +133.9 0.125104 +139 1.209341 +151.1 0.834028 +159.2 6.505421 +162.6 0.417014 +168.3 5.337781 +170 4.587156 +182.9 0.250209 +196.9 0.125104 +198.4 0.500417 +205 0.083403 +210.1 0.87573 +211.3 3.252711 +213.2 0.29191 +339.8 0.125104 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -109.48506799999791 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +42.2 26.469248 +59.1 4.100228 +77 2.460137 +92.2 100 +105.1 0.273349 + +# SampleName = Fructose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1 +# InChIKey = ZKLLSNQJRLJIGT-UYFOZJQFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.442626000042765 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.1 0.408747 +78.6 0.214592 +79.4 0.030656 +96.8 6.233395 +132.4 0.132843 +133 0.143062 +161.3 0.051093 +169.1 1.451053 +172.2 0.163499 +177 0.040875 +179 0.132843 +186.9 0.347435 +191.3 0.040875 +199.2 1.604333 +215.7 0.326998 +241.1 0.091968 +259.1 100 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.86753199997793 +# MSLevel = MS2 +# IonizedPrecursorMass = 286 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +59.3 0.339809 +70.7 0.012823 +77.4 0.076938 +113 0.019234 +130.9 0.089761 +142.4 0.019234 +144.1 0.083349 +156.1 0.141053 +156.9 0.153876 +158.4 0.294929 +169.6 0.121818 +171.2 0.076938 +171.5 0.032057 +179.4 0.057703 +180.8 0.038469 +182.1 0.378278 +183.5 0.115407 +184.2 0.795025 +185.2 3.846894 +194.6 1.000192 +195.2 0.147464 +196.3 1.327178 +197.3 15.958197 +198.5 1.013015 +199.6 0.102584 +208.1 0.468039 +209.5 0.25646 +210.1 1.647753 +212.3 100 +213.2 0.064115 +214.1 0.25646 +222.3 0.032057 +224.2 0.801436 +226.1 0.057703 +227.1 0.108995 +238 0.076938 +242.3 9.963455 +253.6 0.12823 + +# SampleName = Fructose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6u/m1/s1/f/h11-12H +# InChIKey = BGWGXPAPYGQALX-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +35.1 0.182274 +42.1 0.250627 +45 0.59239 +54.9 0.250627 +57.4 0.227842 +59.1 83.002962 +59.9 0.136705 +61.3 0.979722 +69.2 0.091137 +71 2.392344 +73.1 0.843017 +79 90.134427 +81.5 0.205058 +83.1 0.387332 +85.2 0.227842 +89.2 0.341763 +93.3 0.15949 +94.8 0.091137 +95.5 0.136705 +97 100 +99.2 0.227842 +101.3 0.683527 +106.8 0.455685 +115.2 0.706311 +117 0.455685 +120.9 0.341763 +123 0.068353 +131.3 0.4329 +139.2 1.663249 +145.1 0.706311 +151.2 0.569606 +161 0.136705 +171.5 0.113921 +172.1 2.597403 +199.6 0.615174 + +# SampleName = Dodecanedioate +# InChI = InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) +# InChIKey = TVIDDXQYHWJXFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.5331840000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +58.8 16.666667 +79 12.5 +83.2 10.416667 +147.4 6.25 +165.2 33.333333 +167.1 100 +211.5 89.583333 + +# SampleName = Dodecanedioate +# InChI = InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) +# InChIKey = TVIDDXQYHWJXFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.5331840000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +32.2 0.132802 +59 0.61089 +69 0.132802 +93 0.212483 +128.8 0.053121 +130.4 0.106242 +153.3 0.185923 +167.3 13.997344 +169.6 0.132802 +185.2 0.929615 +196.2 0.557769 +210.9 15.405046 +211.2 53.439575 +229.3 100 + +# SampleName = 2,5-DIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) +# InChIKey = WXTMDXOMEHJXQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +53.4 0.899428 +59.2 1.022077 +79.3 0.286182 +81.1 3.475061 +92.2 0.163532 +108 100 +109.2 20.60507 +153 0.286182 + +# SampleName = Fructose 1,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1 +# InChIKey = RNBGYGVWRKECFJ-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.22685199999296 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001010100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +59.2 0.739985 +71 0.127584 +72.8 0.1531 +79 32.84001 +87.1 0.561368 +91.3 0.178617 +93 0.255167 +95 0.102067 +97.1 100 +100.2 0.07655 +100.9 0.357234 +110.1 0.102067 +113 0.1531 +115 0.816535 +119.5 0.178617 +121.4 0.433784 +124.8 0.178617 +132.1 1.199286 +134.2 0.07655 +139 3.291656 +151.1 2.730288 +158.9 7.14468 +163.1 0.561368 +168 6.124011 +168.5 0.663435 +170 7.323297 +177.1 2.500638 +179.3 0.867568 +185.2 0.127584 +195.3 0.22965 +195.6 0.051033 +197.4 0.433784 +198.2 0.637918 +210.3 1.70962 +211.4 4.669559 +211.8 0.535851 +213.1 1.93927 +218.9 0.127584 +222.8 0.255167 +223.5 0.051033 +231.1 0.07655 +241.4 1.046185 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.86753199997793 +# MSLevel = MS2 +# IonizedPrecursorMass = 286 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +59.2 0.237767 +77.1 0.042798 +79.3 0.023777 +96.8 0.042798 +111.3 0.028532 +136 0.052309 +149.4 0.080841 +155.6 0.033287 +157 0.080841 +158.4 0.061819 +170.1 0.047553 +181.9 0.028532 +184.2 0.095107 +185.1 1.602549 +186.8 0.019021 +194.1 0.118883 +197 1.212611 +198.5 0.618194 +207.8 0.052309 +209.1 0.052309 +210.2 0.038043 +210.6 0.042798 +212.4 85.348804 +214.5 0.223501 +224.1 0.589662 +226.1 0.247278 +227 0.042798 +238.2 0.07133 +240.2 0.052309 +242.2 100 +253.4 1.236388 +256.2 0.023777 +286.5 2.596414 + +# SampleName = Fructose 1,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1 +# InChIKey = RNBGYGVWRKECFJ-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.22685199999296 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001010100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +59.2 0.507166 +70.6 0.066152 +79.2 8.423374 +86.9 0.771775 +93.1 0.220507 +97.2 100 +101 0.485116 +110.5 0.154355 +115.1 0.882029 +117.1 0.132304 +124.1 0.264609 +132.1 0.154355 +133.8 0.066152 +139 5.975744 +143.3 0.815877 +151.1 3.792723 +158.8 5.159868 +163.1 0.198456 +165.2 0.132304 +168 6.46086 +168.3 2.646086 +169 1.874311 +170.4 7.739802 +175.3 0.441014 +176.9 6.968026 +178.7 0.330761 +181.3 0.639471 +193.4 0.242558 +195.1 0.176406 +197.2 0.485116 +198.6 0.088203 +205.3 0.441014 +210.1 0.551268 +211.3 2.998897 +212.2 1.896362 +213.3 10.14333 +219 0.463065 +223 1.323043 +236.9 0.220507 +241 5.600882 +249 0.330761 +259.1 0.154355 +261.2 0.132304 +266.8 0.066152 +279.4 0.220507 +339.1 1.411246 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +59 0.235773 +59.9 0.042868 +107.1 0.24649 +108.3 0.664452 +121.9 0.760905 +122.5 0.096453 +137.2 0.085736 +151.2 0.117887 +152 100 + +# SampleName = Fructose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1 +# InChIKey = RHKKZBWRNHGJEZ-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +59.2 1.034223 +78.9 1.880406 +94.5 0.131628 +97 100 +100.8 1.654757 +117.1 0.075216 +131.2 0.112824 +132.2 0.244453 +133.1 0.225649 +139.2 0.300865 +143.3 0.112824 +152.8 0.075216 +161.1 0.169237 +169.1 3.441143 +172.1 1.541933 +177.4 0.188041 +179.3 0.188041 +187.1 0.206845 +199.3 3.290711 +215.7 0.131628 +216.4 0.300865 +216.7 0.09402 +223.2 0.09402 +240.6 0.150432 +259.1 7.766077 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +58.8 0.823949 +60.2 0.27465 +96.7 0.137325 +107.6 0.302115 +122.2 65.586377 +123.3 4.861302 +136.9 0.60423 +152.1 100 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +59.4 0.610221 +79.3 0.228833 +92.3 0.381388 +92.9 1.525553 +95 0.610221 +121.3 0.839054 +122.3 100 +122.9 6.331045 +134.8 0.152555 +136.8 0.533944 +152.1 10.983982 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -73.4339080000268 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +69.3 0.11107 +107.4 0.259163 +116.9 0.296187 +130.3 1.1107 +133 45.020363 +134 44.242873 +143.3 0.185117 +146.1 0.33321 +148 0.11107 +152.7 0.22214 +157.6 0.185117 +158.1 1.184746 +158.5 0.11107 +159.9 1.036653 +169.4 1.1107 +170.2 4.516846 +172.1 0.592373 +173.4 0.851536 +181.4 0.148093 +186.1 3.480193 +196.1 18.659756 +198.9 0.296187 +214.4 100 + +# SampleName = Dihydrocaffeate +# InChI = InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) +# InChIKey = DZAUWHJDUNRCTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000110000100001001100011000000110011011001010110101001111000000000000000000000000000 +41.1 18.346774 +45.2 5.040323 +52.9 1.008065 +57 0.806452 +59.2 100 +67.2 1.612903 +78.4 0.604839 +81.2 8.467742 +90.2 1.209677 +91 2.419355 +93 35.483871 +96.7 0.604839 +106.8 1.814516 +107.5 4.233871 +108.2 10.685484 +109.4 58.870968 +116.9 3.629032 +119 16.733871 +121 18.951613 +122.3 4.637097 +134.4 3.830645 +135.3 24.798387 + +# SampleName = PARA-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = BBYDXOIZLAWGSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +78.7 0.378927 +95 8.629752 +103.6 0.018335 +139.1 100 + +# SampleName = N-Formylaspartate +# InChI = InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = MQUUQXIFCBBFDP-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001100010100000010000011100001010001001000011000100110000010000000111111010010000000000000000000000000000 +42.3 13.318025 +43.5 1.377727 +44 100 +45.1 11.710677 +70.1 1.722158 +71.2 4.822044 +71.9 0.918485 +78.7 22.617681 +88.3 3.788749 +106.9 1.033295 +124.1 1.262916 + +# SampleName = 2,6-Dichloro-4-nitroaniline +# InChI = InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 +# InChIKey = BIXZHMJUSMUDOQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 42.293271999994886 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000001001000000100000001100010000000000010010100000100111100000101000101100001011011111000000000000000000000000000 +58.8 0.817002 +60.3 0.062051 +74.6 0.020684 +88.8 0.025854 +93.1 0.05688 +95.3 0.093076 +117 0.051709 +123.3 0.031025 +138.7 0.05688 +140.9 0.11376 +149.1 0.077563 +160.7 0.020684 +169 0.434355 +171 0.025854 +172.1 0.372305 +175.1 1.478877 +177.3 0.108589 +190.1 0.036196 +204.2 0.05688 +205.4 100 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -83.32989600000928 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +42 9.690601 +59.4 0.642148 +84.9 0.467017 +93.1 100 +97 0.583771 +102.5 0.175131 +110.3 5.954466 +128.1 0.992411 +131.8 0.583771 +133 0.467017 +135 17.980152 +135.9 3.677758 +148.8 0.40864 +151.9 0.175131 +161.8 5.66258 +166.1 0.291886 +173.8 1.167542 +175.4 7.355517 +176.3 0.81728 +182.6 1.576182 +182.8 2.043199 +189.3 0.583771 +190.1 1.050788 +205 7.355517 +226.6 24.69352 +280.3 1.342674 +281 0.350263 +307.2 0.233508 +324.3 0.350263 +324.6 0.291886 +336.6 0.291886 +350.3 0.642148 +364.3 0.583771 + +# SampleName = Dihydrocaffeate +# InChI = InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) +# InChIKey = DZAUWHJDUNRCTF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000110000100001001100011000000110011011001010110101001111000000000000000000000000000 +41.1 1.579779 +45.2 2.685624 +59 100 +70.7 0.236967 +79 0.552923 +80.9 3.870458 +89.5 0.315956 +91.3 1.579779 +93 11.611374 +95.2 5.687204 +107.4 3.71248 +107.8 3.080569 +109.3 53.396524 +118 1.184834 +118.9 20.300158 +121.1 41.153239 +121.9 13.981043 +135.3 31.674566 +137 16.824645 +166 0.947867 +181.2 1.263823 + +# SampleName = PARA-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = BBYDXOIZLAWGSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +75.2 1.034929 +76.9 0.711514 +79 17.723157 +95 100 +138.9 0.323415 + +# SampleName = PARA-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = BBYDXOIZLAWGSL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +75.1 0.05154 +77.2 0.154619 +79.1 3.040845 +93.4 0.115964 +95.2 100 +110.9 0.07731 +120.9 0.064425 +139.3 9.573509 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 30.71167599998148 +# MSLevel = MS2 +# IonizedPrecursorMass = 200 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +33 2.252024 +48.8 1.189271 +57.3 0.531377 +59.2 0.632591 +72 5.237854 +73.9 43.901822 +74.7 1.467611 +79.5 0.961538 +80.1 7.540486 +81.1 100 +86.3 0.910931 +96 0.83502 +103 0.126518 +112.9 18.547571 +120.1 2.403846 +136.3 0.126518 +138.8 0.126518 + +# SampleName = N-Carbamoyl-L-Aspartic acid +# InChI = InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 +# InChIKey = HLKXYZVTANABHZ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.04535599998826 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000011000000000000000000000011000000000001100010100000010100011100001010011001000011000100110100010100100111111010010000000000000000000000000000 +59.3 3.322259 +71 13.289037 +88.1 100 +92.7 2.990033 +114 6.644518 +115.4 36.212625 +131.8 28.903654 +132.9 2.657807 + +# SampleName = Fructose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6u/m1/s1/f/h11-12H +# InChIKey = BGWGXPAPYGQALX-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +42.1 0.173477 +42.8 0.134927 +45 0.308404 +45.9 0.077101 +55.2 0.327679 +57.4 0.308404 +59.1 44.506554 +61.3 0.693909 +68.8 0.115652 +71 1.888975 +72.8 0.385505 +78.4 0.520432 +79 100 +85 0.115652 +97.1 33.635312 +100.7 0.173477 +106.9 0.077101 +115.5 0.115652 +144.7 0.134927 +145.2 0.385505 +172.2 0.308404 + +# SampleName = Cumate +# InChI = InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) +# InChIKey = CKMXAIVXVKGGFM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362400000977 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000001001000000000000100001000011000100101101111000000000000000000000000000 +35.3 2.234637 +37.3 2.793296 +93.1 3.910615 +107.1 4.469274 +119.3 100 +134.3 2.793296 +135.3 5.586592 +162.5 6.703911 + +# SampleName = 2-Deoxyribose 5'-phosphate +# InChI = InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1/f/h8-9H +# InChIKey = KKZFLSZAWCYPOC-PYHARJCCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000010000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +43 0.132646 +78.9 100 +97 34.148858 +141.3 0.058954 +142.2 0.073692 + +# SampleName = p-Chlorophenoxyacetate +# InChI = InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) +# InChIKey = SODPIMGUZLOIPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.0957640000128777 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +35.1 3.895184 +40.7 0.849858 +43.3 2.691218 +44.9 0.849858 +57 1.487252 +59 3.895184 +73.3 11.898017 +75 1.628895 +79.1 9.631728 +84.8 0.212465 +87.1 4.320113 +91.1 3.966006 +96.9 1.062323 +103 0.495751 +126.9 100 + +# SampleName = 2-Furoate +# InChI = InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) +# InChIKey = SMNDYUVBFMFKNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010000000000001000000000000000000000000001001000000000010100001010001010100101001011000000000000000000000000000 +58.8 0.01625 +66.1 0.113747 +67 34.684758 +83.3 0.20312 +110.1 0.121872 +111.1 100 + +# SampleName = Fructose 2,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 +# InChIKey = YXWOAJXNVLXPMU-ZXXMMSQZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.22685199999296 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001000100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +58.9 1.122544 +140.8 0.654818 +150.6 0.187091 +157.3 0.187091 +163.5 0.467727 +196.9 0.187091 +223 0.561272 +241.2 2.43218 +249 1.309635 +257.4 6.828812 +276.8 0.280636 +278.9 5.05145 +295.5 0.467727 +303.3 1.403181 +339.2 100 + +# SampleName = Fructose 1,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1 +# InChIKey = RNBGYGVWRKECFJ-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.22685199999296 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001010100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +59.1 0.948831 +79 0.440529 +86.8 0.406642 +93.3 0.64385 +97.1 85.327008 +100.7 0.135547 +115.3 0.677736 +116.6 0.135547 +139 3.354795 +142.9 2.033209 +150.9 0.474415 +151.2 1.050491 +158.8 0.948831 +162.8 0.135547 +165.2 0.169434 +168.2 14.401898 +168.5 6.404609 +170.4 16.909522 +175 1.355473 +177.3 7.35344 +180.8 0.508302 +192.1 0.203321 +195 0.474415 +195.4 0.474415 +197.2 0.304981 +205.1 0.271095 +210.8 0.203321 +212.4 5.286344 +213.2 26.702813 +218.9 0.406642 +223 3.015927 +241.1 34.022365 +249.1 1.118265 +251.1 0.203321 +256.8 0.508302 +267 0.711623 +279.3 3.354795 +294.2 0.338868 +295.2 2.168756 +303.2 0.135547 +321.2 1.355473 +337.3 0.135547 +339.2 100 + +# SampleName = Fructose 1,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1 +# InChIKey = XPYBSIWDXQFNMH-UYFOZJQFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.22685199999296 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +58.6 0.050565 +97.3 0.134839 +115.1 0.109557 +126.6 0.025282 +151 0.117984 +152.2 0.109557 +163.2 0.025282 +168.1 5.250295 +170 5.56211 +175 0.092702 +213 0.303388 +241.1 0.404517 +256.6 0.03371 +279.1 1.297826 +294.4 0.244396 +295.3 3.750211 +301 0.025282 +303.6 0.03371 +339.3 100 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.26727599998185 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +87.3 0.176263 +93.3 0.940071 +108.1 3.172738 +109.2 2.702703 +122.1 100 +122.9 3.349001 +130.6 0.411281 +134.9 1.99765 +137.8 0.822562 +138 1.351351 +148.2 6.698002 +149.1 29.142186 +160.3 0.470035 +161.3 1.116334 +161.9 1.233843 +162.5 1.175088 +164 25.910693 + +# SampleName = 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID +# InChI = InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ +# InChIKey = NGSWKAQJJWESNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +34.9 0.836597 +37.2 0.640797 +59.3 0.1246 +90.9 3.524386 +92.8 4.627981 +100.7 0.142399 +103.8 0.1246 +104.4 0.195799 +107.4 0.266999 +117.1 0.836597 +118.5 1.370595 +119 100 +121.4 0.1246 +135.1 0.195799 +144.9 0.1246 +163.2 1.904592 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -280.2983800000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 407 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +58.7 0.390625 +101.3 0.390625 +102.5 0.390625 +130.1 0.234375 +168.1 0.46875 +169.8 0.46875 +251.3 0.546875 +289.6 2.65625 +323.3 0.234375 +325.4 0.546875 +341.3 0.546875 +343.5 4.296875 +345.5 3.984375 +353.7 0.625 +371.6 0.546875 +389.7 0.390625 +407.9 100 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -193.94296400002986 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +58.8 0.851064 +86.9 56.595745 +93.1 2.553191 +110 1.276596 +112.7 3.829787 +127.9 1.702128 +129.2 4.680851 +137.9 3.404255 +141.2 10.212766 +146.1 9.787234 +153.3 2.978723 +154.9 2.978723 +155.4 5.106383 +156.1 8.510638 +157.1 2.12766 +166.9 5.957447 +168.2 2.12766 +171.3 2.978723 +180.9 4.255319 +181.7 3.829787 +182.9 2.978723 +185.1 10.638298 +192.3 14.042553 +209.4 4.680851 +210.9 3.829787 +213.6 2.12766 +220.6 2.978723 +224.2 7.659574 +226.1 60.851064 +227.2 94.893617 +235.6 1.276596 +239.5 5.531915 +240.3 4.255319 +242.3 3.829787 +251.3 13.191489 +252.3 9.787234 +254 3.829787 +254.6 1.702128 +266.1 28.93617 +267.8 6.382979 +268.4 99.148936 +270.5 5.106383 +274 5.106383 +276.1 6.382979 +280.4 2.978723 +281.2 5.531915 +282.1 3.829787 +284.2 20.851064 +284.5 20 +294.5 36.170213 +294.9 8.93617 +295.7 3.404255 +300.9 3.829787 +312.8 73.191489 +328.7 7.234043 +338.3 13.191489 +338.8 1.276596 +356.7 100 + +# SampleName = ORTHO-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) +# InChIKey = NSTREUWFTAOOKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +74.9 0.175407 +78.7 0.035676 +93.2 0.121893 +93.8 0.017838 +95.1 98.813771 +138 0.053514 +138.9 100 +185.1 0.008919 + +# SampleName = 2,5-DIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) +# InChIKey = WXTMDXOMEHJXQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +52.7 0.76762 +58.7 0.837404 +78.8 0.279135 +81.3 0.907188 +108 100 +109.1 1.116539 + +# SampleName = Dihydroxyacetone phosphate +# InChI = InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) +# InChIKey = GNGACRATGGDKBX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.251425999991625 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000100000011000000000001000100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.2 1.3805 +78.9 100 +85.4 2.329594 +87 0.69025 +97 45.211389 +107.3 0.431406 + +# SampleName = GLUTARIC ACID +# InChI = InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) +# InChIKey = JFCQEDHGNNZCLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +41 100 +59 12.790698 +79.4 5.813953 + +# SampleName = Dichloroacetate +# InChI = InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +# InChIKey = JXTHNDFMNIQAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 64.09133600000416 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +45.1 0.549245 +58.9 0.486831 +69.3 0.08738 +70.5 0.823867 +83.1 66.059169 +125.9 0.062414 +126.8 100 + +# SampleName = GLYCOLIC ACID +# InChI = InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) +# InChIKey = AEMRFAOFKBGASW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 75 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000000000000000000010000100100000000001001000011000001100000010000001110101000010000000000000000000000000000 +31.2 70.37037 +72.7 18.518519 +75 100 + +# SampleName = Diethyl phosphate +# InChI = InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6) +# InChIKey = UCQFCFPECQILOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -32.219462000000476 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001000000000000000000001000000000001000100100101000000000101010100000001110000010110001010101100010000000000000000000000000000 +43.2 0.052932 +45.1 0.08421 +59 0.014436 +62.8 0.038496 +77.9 0.064962 +79 100 +80.1 0.03609 +93.9 0.033684 +95.8 0.03609 +97 0.461949 +125.2 0.139547 +137.4 0.038496 + +# SampleName = Diethyl phosphate +# InChI = InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6) +# InChIKey = UCQFCFPECQILOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -32.219462000000476 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001000000000000000000001000000000001000100100101000000000101010100000001110000010110001010101100010000000000000000000000000000 +41.5 0.00379 +45 0.022739 +59 0.051163 +63.2 0.009475 +79 100 +96.3 0.034108 +97 0.920925 +109 0.011369 +123.8 0.024634 +125 4.123321 +137 0.022739 +138 0.005685 +153.3 0.087166 + +# SampleName = Daminozide +# InChI = InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +# InChIKey = NOQGZXFMHARMLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.51624399998036 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000010001000000010001011110000000010001011100001110011101000011000000100100011110000111111110010000000000000000000000000000 +42 100 +52.2 0.853578 +53.9 0.787919 +55.2 0.722259 +59.1 0.984898 +70.9 0.722259 +71.9 5.121471 +97.3 1.247538 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -109.48506799999791 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +34.8 0.012106 +41.9 0.137202 +59.3 0.068601 +76.9 2.614907 +91.9 3.760946 +94.9 0.036318 +105.4 0.05246 +119 0.016141 +130.6 0.016141 +131.1 0.088778 +133.2 1.593963 +144.5 0.032283 +148 0.798999 +149.1 11.597595 +153.1 0.036318 +165.4 0.020177 +181 0.072636 +197.1 0.068601 +222.7 0.028247 +241.1 100 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -280.2983800000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 407 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +203.3 36.590038 +238.3 1.915709 +407.8 100 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) +# InChIKey = KOSRFJWDECSPRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.47485199999028 +# MSLevel = MS2 +# IonizedPrecursorMass = 275 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +59 1.166768 +111.3 0.030544 +127.8 0.690287 +128.6 0.079414 +146.4 0.409285 +193.1 1.166768 +195.5 0.012217 +200.7 0.012217 +215.1 0.079414 +229.3 0.04887 +231.1 0.04887 +238.7 0.085522 +242.1 0.091631 +257.3 2.058644 +275.3 100 + +# SampleName = Daminozide +# InChI = InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +# InChIKey = NOQGZXFMHARMLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.51624399998036 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000010001000000010001011110000000010001011100001110011101000011000000100100011110000111111110010000000000000000000000000000 +42 3.721475 +54 0.362785 +55.1 0.713868 +58.9 0.866004 +61.2 0.058514 +71 1.006437 +72.1 10.719719 +85.4 0.058514 +87.2 0.117028 +95.9 0.12873 +97 66.097133 +98.1 6.038619 +99.1 12.919836 +100.1 7.61849 +112.9 0.152136 +115.3 45.254535 +116 0.140433 +131.2 0.081919 +140.4 0.667057 +141.1 100 +144.2 0.093622 +159.3 19.297835 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21611599998232 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +41.8 100 + +# SampleName = p-Chlorophenoxyacetate +# InChI = InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) +# InChIKey = SODPIMGUZLOIPE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.0957640000128777 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +35 41.258741 +43.2 18.181818 +45.2 7.692308 +49 3.496503 +57.2 8.391608 +59 12.587413 +73.3 41.958042 +78.8 92.307692 +79.3 20.27972 +91.1 25.174825 +126.9 100 + +# SampleName = N-Ethylglutamine +# InChI = InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +# InChIKey = DATAGRPVKZEWHA-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16630799997938 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011101001110011001011011000001100100011100101111111110010000000000000000000000000000 +41.2 22.727273 +42.3 39.393939 +44.1 12.121212 +54.1 16.666667 +58.3 60.606061 +58.8 12.121212 +68.8 6.060606 +72.3 28.787879 +73.8 72.727273 +81.2 6.060606 +82 62.121212 +84.2 100 +86.1 77.272727 +99.3 18.181818 +100.3 21.212121 +109 4.545455 +125.3 24.242424 +125.9 6.060606 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -280.2983800000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 407 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +74.3 6 +116.5 5.5 +141.7 2.5 +159.2 2.5 +203.1 25 +238.5 1 +327.5 1.5 +343.1 5 +345.6 7 +407.8 100 + +# SampleName = Etidronate +# InChI = InChI=1/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H +# InChIKey = DBVJJBKOTRCVKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 32.750144000004866 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000010000000000001000100000100000000000101000110000100110000010100000000101100010000000000000000000000000000 +59.2 1.905488 +59.9 0.07622 +62.9 1.930894 +69.4 0.203252 +70.7 0.101626 +78.9 0.965447 +80.9 1.905488 +93 0.355691 +96.8 0.50813 +105 0.279472 +107 0.304878 +123 14.557927 +124.2 0.152439 +125.1 12.093496 +126.8 1.905488 +130.4 0.152439 +132.1 0.07622 +132.7 0.177846 +133.3 0.152439 +142.9 0.228659 +148.9 1.956301 +159.7 0.152439 +168.9 3.760163 +172 0.431911 +174.9 0.177846 +177.2 0.228659 +189.4 4.268293 +190.5 0.813008 +205.4 100 + +# SampleName = Ethanolamine phosphate +# InChI = InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) +# InChIKey = SUHOOTKUPISOBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.818365999999969 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000101000001100010000101010100101100000100010101000111000001110000011100101011111010010000000000000000000000000000 +78.8 100 +94.2 0.044425 +95.8 0.111062 +96.9 0.133274 +107.9 0.066637 +109.9 0.088849 +139.3 0.044425 +140 4.44247 + +# SampleName = Ethanolamine phosphate +# InChI = InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) +# InChIKey = SUHOOTKUPISOBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.818365999999969 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000101000001100010000101010100101100000100010101000111000001110000011100101011111010010000000000000000000000000000 +62.8 1.411632 +78.1 0.42349 +79 100 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = KOSRFJWDECSPRO-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.47485199999028 +# MSLevel = MS2 +# IonizedPrecursorMass = 275 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +54 0.355642 +58.8 7.468477 +66.9 0.646621 +73 0.258649 +73.8 0.258649 +82.4 3.976722 +84.3 4.591012 +84.9 0.840608 +86.2 0.549628 +95.2 0.323311 +96.1 0.193986 +99.4 0.193986 +99.9 2.230844 +101.1 4.041384 +102.1 34.852894 +107.8 0.775946 +109.3 6.110572 +109.9 0.840608 +110.8 4.429357 +112.2 0.646621 +113 1.907533 +115.2 0.193986 +126.2 0.937601 +127.2 26.123505 +127.9 100 +129.2 0.258649 +139.7 0.161655 +140.6 0.484966 +140.9 2.263175 +143.3 4.300032 +145 1.745878 +146.2 48.755254 +149 0.161655 +150.8 1.034594 +152.1 0.581959 +153 0.678952 +159 0.323311 +166.8 0.226317 +169.1 8.341416 +187.3 0.678952 +195.5 1.875202 +197 0.355642 +213.5 3.782735 +231.1 0.937601 +239.3 1.648885 +257.3 0.517297 +275.2 1.260912 + +# SampleName = Ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = WQXNXVUDBPYKBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.9515600000068 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +59 100 +85.8 0.601323 +87.4 0.360794 +92.7 0.360794 +96.9 0.300661 +140.8 2.645821 + +# SampleName = Ethionamide +# InChI = InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) +# InChIKey = AEOCXXJPGCBFJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.19332000000054 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000010000000000001001000000100000000010000000000001101000010100000000010000010000101000001100011000111101000000000000000000000000000 +59.1 0.251021 +73.1 0.063986 +90.7 0.019688 +96.9 0.457745 +100.9 0.039376 +102.7 0.059064 +105 0.044298 +120.7 0.039376 +128.8 1.791603 +132.6 0.319929 +148.9 0.078752 +165.2 100 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -301.7620960000613 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +212 0.231054 +464.8 100 + +# SampleName = Ethionamide +# InChI = InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) +# InChIKey = AEOCXXJPGCBFJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.19332000000054 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000010000000000001001000000100000000010000000000001101000010100000000010000010000101000001100011000111101000000000000000000000000000 +33.2 5.376344 +58 100 +59.3 2.812242 +72.9 2.315964 +75.2 2.150538 +79.1 4.962779 +85.3 2.067825 +91.2 1.736973 +93 0.578991 +97.2 2.894955 +100.8 0.330852 +106.1 17.45244 +132.7 0.248139 +148.7 2.067825 +149.3 3.639371 +150 3.639371 +165.1 10.835401 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = KOSRFJWDECSPRO-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.47485199999028 +# MSLevel = MS2 +# IonizedPrecursorMass = 275 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +59 6.780119 +81.9 0.135062 +84.2 0.162075 +99.1 0.216099 +100.1 0.324149 +101.6 0.621286 +102 3.511615 +109.2 0.810373 +110.2 0.162075 +110.9 2.701243 +126.7 2.485143 +127.9 100 +128.6 2.485143 +141 0.324149 +143.3 0.189087 +146.1 64.667747 +148.7 0.297137 +151.4 0.729335 +168.9 2.242031 +187.4 0.270124 +193.1 2.025932 +195.5 2.89033 +201.7 0.270124 +213.4 5.969746 +231.1 1.566721 +239.3 11.80443 +242.5 0.324149 +257.2 27.228525 +275.2 83.468395 + +# SampleName = 3-Ethoxybenzoate +# InChI = InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) +# InChIKey = DTFQMPQJMDEWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +58.9 1.881838 +75.1 0.4814 +76.8 0.306346 +84.8 1.050328 +92.2 9.40919 +93 49.803063 +97 0.875274 +105.4 0.83151 +107.1 0.437637 +121 100 +135.5 0.218818 +136.3 0.612691 +149 4.63895 +150.3 1.706783 +165.3 40.568928 + +# SampleName = 3-Ethoxybenzoate +# InChI = InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) +# InChIKey = DTFQMPQJMDEWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +59.1 2.336449 +74.9 12.616822 +78.6 1.869159 +92.2 100 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.26727599998185 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +79.1 24.137931 +91.5 13.793103 +92.7 27.586207 +102 65.517241 +106.7 13.793103 +120.9 34.482759 +122 58.62069 +130.1 20.689655 +132.9 17.241379 +137.3 27.586207 +148.4 100 +149.5 13.793103 +159.7 10.344828 +161.9 10.344828 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = KOSRFJWDECSPRO-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.47485199999028 +# MSLevel = MS2 +# IonizedPrecursorMass = 275 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +42.1 8.133087 +44.2 1.2939 +51.5 0.554529 +54.4 7.578558 +56 1.109057 +59 26.062847 +67.1 8.502773 +70.7 4.066543 +72.2 0.369686 +82.2 19.408503 +84.1 26.062847 +85 4.436229 +85.9 1.478743 +99.1 1.109057 +101.3 12.014787 +102.2 100 +108.5 0.924214 +109.1 6.284658 +111.2 2.5878 +112.9 2.033272 +124.3 0.554529 +126.8 20.887246 +128.2 33.456562 +141.3 0.739372 +145.9 3.142329 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.26727599998185 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +45.2 0.046806 +58.9 0.140417 +59.3 0.117014 +87.1 0.538264 +87.7 0.093611 +92.9 0.093611 +97.4 0.070208 +108.2 0.561666 +109 0.561666 +110.1 0.093611 +121.3 0.187222 +121.9 17.364849 +123 0.748888 +134.8 1.216944 +136.9 0.210625 +138.2 3.276387 +146.4 0.117014 +147.7 0.280833 +148.9 9.361105 +162.1 1.404166 +164.2 100 +182.2 6.01451 +200.5 0.070208 +273 0.304236 +314.9 0.351041 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -193.94296400002986 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +41.2 2.651515 +42 1.136364 +58.5 3.030303 +72.2 3.030303 +87.1 77.272727 +88.8 1.515152 +92.7 2.272727 +99.5 2.272727 +110 14.015152 +112.3 7.954545 +113.9 5.681818 +115 1.893939 +126 2.651515 +128.8 8.712121 +137.6 3.030303 +138.3 4.545455 +140.9 7.575758 +142.9 1.893939 +146.4 7.19697 +151.4 1.893939 +152.9 5.681818 +153.7 3.030303 +155 18.560606 +156.1 4.545455 +157.9 3.787879 +164.9 3.409091 +167.9 8.712121 +168.4 2.272727 +180.8 2.651515 +181.4 1.893939 +183.5 4.545455 +185.3 100 +192.2 3.409091 +197.1 7.954545 +197.5 6.060606 +208.4 1.515152 +209.3 1.893939 +210 11.363636 +210.8 2.272727 +214.2 15.530303 +215.7 1.136364 +224.6 3.787879 +226.3 74.242424 +227.5 31.439394 +239.3 1.515152 +240.2 3.030303 +242.4 9.090909 +251.4 7.575758 +252.4 2.651515 +264.2 3.787879 +266.5 2.651515 +268.2 14.393939 +268.9 1.893939 +270.6 3.409091 +279.1 2.272727 +281.2 2.272727 +282.3 1.515152 +284.2 1.515152 +296.4 1.515152 +300.4 1.893939 +312.4 4.545455 +338.6 1.893939 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = KOSRFJWDECSPRO-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.47485199999028 +# MSLevel = MS2 +# IonizedPrecursorMass = 275 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +41.7 0.610288 +43.8 0.43592 +54.2 2.964255 +56.4 1.046207 +58 0.959024 +59.1 15.344377 +67 4.795118 +70.8 1.918047 +73.4 1.307759 +74 0.523104 +82.1 11.857018 +84.1 18.308631 +85 2.441151 +86 2.179599 +99 0.87184 +99.9 2.702703 +100.9 13.687881 +102 100 +109.2 11.508282 +109.6 1.046207 +111.2 3.051439 +112.4 1.482127 +112.9 6.974717 +115.2 1.133391 +123 0.523104 +123.8 0.348736 +125 0.523104 +126 3.836094 +127.2 36.355711 +128 90.671316 +128.6 2.528335 +139.9 0.697472 +140.2 2.092415 +141.2 2.092415 +143.4 4.097646 +144.7 0.697472 +146.1 16.129032 +151.2 0.523104 +153 0.784656 +169.6 3.923278 + +# SampleName = 3,4-Dihydroxymandelate +# InChI = InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) +# InChIKey = RGHMISIYKIHAJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +45.9 0.36036 +59.4 2.162162 +67.3 0.3003 +79.3 1.561562 +81.1 0.3003 +93 0.540541 +95.2 2.822823 +101.2 7.567568 +108.1 2.162162 +109.1 10.570571 +121.1 0.720721 +123 9.009009 +135.9 2.162162 +137 100 +153.1 3.783784 +183.1 3.183183 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.688211999982514 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +44 0.04075 +47.1 32.915648 +54.3 0.325998 +57 1.008557 +58 1.426243 +61.1 0.071312 +66.3 0.071312 +70.1 2.200489 +75.2 0.0815 +82.3 1.03912 +83.2 0.142624 +84.3 33.557457 +96.9 0.112062 +98.1 100 +100.6 0.050937 +101.3 0.030562 +103.8 0.529747 +113.9 0.04075 +116.1 0.122249 +116.9 0.0815 +117.2 0.071312 +125.7 0.101874 +127.9 78.07661 +130.2 0.101874 +131.9 3.820293 +132.7 0.091687 +134 0.071312 +142.9 2.057865 +148.2 0.43806 +158.4 0.050937 +174.1 0.152812 +176.3 32.559087 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -83.32989600000928 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +42.3 57.039711 +49.8 5.054152 +51.7 2.527076 +66.2 100 +67 5.415162 +78.6 1.805054 +90.6 1.805054 +93.1 58.483755 +103.8 2.166065 +105 2.166065 +106.1 3.971119 +131.7 15.523466 +161.2 2.888087 +175.1 4.693141 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 15.599855999994361 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +59 0.09966 +62.1 0.076211 +89 0.058624 +96.7 0.070348 +98.8 0.023449 +103.7 0.046899 +109 0.058624 +111.2 0.070348 +118.2 0.011725 +121.9 0.035174 +123.9 0.134834 +125.1 6.102708 +126.1 0.076211 +128.9 6.677219 +134.1 0.087935 +136.3 0.093798 +138.2 0.152421 +139.7 0.029312 +141 14.052058 +150.3 0.158284 +151.8 0.058624 +152.7 0.070348 +161 0.041036 +163.3 0.017587 +165.1 20.436159 +166 0.070348 +187.9 0.164146 +189.1 8.019698 +193.2 0.580373 +226.9 0.041036 +229 100 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 140.08685200002446 +# MSLevel = MS2 +# IonizedPrecursorMass = 432 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +96.8 1.626016 +125.5 0.609756 +126.8 100 +245.1 6.910569 +260 4.674797 +260.6 1.01626 +344.7 2.642276 +357.8 2.439024 +358.5 1.829268 +370.9 14.634146 +431.7 1.219512 + +# SampleName = D-Glu +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = WHUUTDBJXJRKMK-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.8817680000152 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +35 0.308642 +42.3 1.419753 +44.8 0.987654 +56.2 0.802469 +59 1.851852 +71.1 1.481481 +73.9 5 +82.2 0.925926 +83.9 1.851852 +85.1 2.962963 +86.2 0.493827 +100.4 0.617284 +102 100 +127.9 11.358025 +146.1 1.481481 + +# SampleName = D-Glu +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = WHUUTDBJXJRKMK-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.8817680000152 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +59.3 0.013861 +72.8 0.143227 +84.3 0.036962 +85.5 0.032342 +100.2 0.027721 +102.2 4.278322 +110.6 0.073923 +128 10.072075 +128.6 0.263352 +145 0.069303 +145.7 15.570135 +146.1 100 + +# SampleName = D-Glu +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = WHUUTDBJXJRKMK-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.8817680000152 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +42 21.875 +45.1 7.291667 +59 9.375 +70.9 18.75 +74 13.541667 +82 6.25 +83.9 3.125 +85 4.166667 +86.3 3.125 +102 100 + +# SampleName = GLYCOLIC ACID +# InChI = InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) +# InChIKey = AEMRFAOFKBGASW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 75 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000000000000000000010000100100000000001001000011000001100000010000001110101000010000000000000000000000000000 +31.3 4.475983 +45.2 5.021834 +47.1 6.222707 +72.9 4.803493 +73.4 1.310044 +75.1 100 + +# SampleName = 3,4-Dihydroxymandelate +# InChI = InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) +# InChIKey = RGHMISIYKIHAJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +59.1 1.530612 +60.9 0.340136 +83 0.170068 +91.7 0.127551 +95.4 0.297619 +96.8 0.170068 +101 13.860544 +107.2 0.297619 +108.4 0.170068 +109.2 0.340136 +114.8 0.127551 +116.8 0.212585 +121.2 1.062925 +123 1.955782 +123.3 0.765306 +130.3 0.212585 +137 100 +138.9 4.846939 +143.2 0.170068 +150.3 0.212585 +153 3.996599 +165.2 0.467687 +183.1 31.802721 + +# SampleName = 2,4-DINITROPHENOL +# InChI = InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +# InChIKey = UFBJCMHMOXMLKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.74522799999022 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000010000010010101100100101100110111010101010001111011111000000000000000000000000000 +39 0.230208 +40.1 0.068343 +41.1 0.417251 +41.9 0.539549 +46 9.157944 +50 0.14388 +51.1 8.56444 +52.1 0.643862 +53.1 0.309341 +54.9 0.111507 +59 0.017985 +62 0.154671 +63 0.244596 +63.9 0.834502 +65.3 0.280565 +66.1 0.258983 +67.1 0.118701 +68.1 0.093522 +69.2 1.20859 +72.8 0.057552 +78 0.111507 +79 5.082551 +79.9 0.021582 +80.9 0.079134 +82.2 0.014388 +89.9 0.316535 +91.2 0.672638 +92 1.097083 +93.1 0.787741 +95.1 19.089241 +97.2 0.039567 +106.3 0.129492 +107.2 0.543146 +109.2 100 +110.3 0.046761 +119.9 1.776914 +123 10.758606 +125.1 0.133089 +135.9 0.050358 +137.1 8.514082 +153 1.154635 +183.4 0.327326 + +# SampleName = 2,4-DINITROPHENOL +# InChI = InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +# InChIKey = UFBJCMHMOXMLKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.74522799999022 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000010000010010101100100101100110111010101010001111011111000000000000000000000000000 +38.1 0.079177 +38.9 0.488255 +40.1 0.171549 +41.1 2.612827 +42.1 1.887041 +46 47.835841 +49.1 0.461863 +50.2 0.870942 +51.2 22.472948 +52.2 1.728688 +53 1.293217 +55.1 0.461863 +58.8 0.06598 +62.2 1.92663 +63 1.504355 +64.1 3.061494 +65.3 2.428081 +65.9 1.042491 +66.9 0.422275 +69.3 5.344418 +74.1 0.039588 +76 0.131961 +78.1 0.422275 +79 8.590657 +81.1 0.171549 +90.1 0.923727 +91 1.398786 +92.1 4.341515 +93.2 1.042491 +95.1 21.087358 +106.1 0.118765 +106.9 0.197941 +107.9 0.290314 +109.1 100 +110 0.06598 +119.6 0.079177 +119.8 0.725785 +123.1 3.061494 +136.9 1.187648 +152.8 0.079177 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -84.39251600003672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +66.3 0.194679 +77.9 0.356911 +79.5 0.162232 +79.9 0.713822 +82.1 1.622323 +89.9 0.55159 +92.8 0.129786 +96.1 0.162232 +98.1 0.162232 +104.9 0.519143 +105.8 0.45425 +107.3 12.362103 +108.1 39.35756 +120.8 0.324465 +133 91.271901 +150.2 100 +163.7 0.324465 +164.5 0.194679 +173.9 0.129786 + +# SampleName = Digalacturonate +# InChI = InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 +# InChIKey = IGSYEZFZPOZFNC-LKIWRGPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.46463599995423 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000001001001100010000110110010110001010100101000111000000000000000000000000000 +50.6 0.453309 +56.9 2.175884 +59.2 18.857661 +69 2.085222 +71.1 23.481414 +73 92.293744 +74.9 0.815956 +83.2 4.079782 +85.1 59.292838 +87.1 8.340888 +89 27.651859 +95 11.332729 +97 6.255666 +99 8.43155 +100.9 43.970988 +103.2 18.495014 +112.3 0.543971 +113.2 100 +114.8 97.642792 +126.1 0.543971 +129 1.541251 +130.8 25.203989 +133 6.980961 +156.8 7.978241 +163.5 0.906618 +172.9 0.99728 +175.3 2.175884 +193.3 8.794198 +217.1 0.181324 +235.1 16.31913 + +# SampleName = 2-Deoxyglucose 6-phosphate +# InChI = InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5?,6+/m1/s1 +# InChIKey = UQJFZAAGZAYVKZ-CERMHHMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -27.528005999982952 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001010100100100000000001101110111000011110010010101011010101000111000000000000000000000000000 +45 0.106474 +57 0.234242 +59.3 1.341567 +79 51.448041 +84.9 3.598807 +92.4 0.085179 +96.9 100 +98.6 0.106474 +107.8 0.063884 +121.1 0.383305 +138.9 7.900341 +161 0.042589 +169 0.383305 +171.3 0.127768 +187.3 0.212947 +189.3 0.085179 +199.1 0.106474 +207.1 0.085179 +243.4 0.36201 + +# SampleName = 2-Deoxyglucose 6-phosphate +# InChI = InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5?,6+/m1/s1 +# InChIKey = UQJFZAAGZAYVKZ-CERMHHMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -27.528005999982952 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001010100100100000000001101110111000011110010010101011010101000111000000000000000000000000000 +59.4 0.042866 +78.6 0.085732 +89.2 0.04899 +96.9 1.861604 +121 0.11635 +142.5 0.018371 +144.9 0.140845 +183.6 0.128598 +196.6 0.018371 +199.4 0.44703 +206.9 0.122474 +225.4 1.714636 +243.2 100 +244.8 0.018371 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.86617999998134 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +57.3 0.090684 +73.4 0.024732 +98.7 0.024732 +100.9 0.502885 +109 1.384996 +127 12.003298 +128.1 1.533388 +144.6 19.348722 +145 100 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.88176799998678 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +57.2 0.114921 +73.9 0.497989 +84.4 1.417353 +85.1 1.034285 +99.8 0.440529 +101 0.440529 +102.1 100 +103.6 0.05746 +128.1 42.654664 +146 16.644321 + +# SampleName = META-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = MXNBDFWNYRNIBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +49.2 2.187652 +75 100 +76.8 0.194458 +79 3.889159 +95.4 7.194944 + +# SampleName = O, O-Diethyl thiophosphate +# InChI = InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9) +# InChIKey = PKUWKAXTAVNIJR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.375841999997192 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000101000100000001000000101000000000001000100100101000000000101010100000001100000010110001010101100010000000000000000000000000000 +58.8 0.011977 +86.9 0.005133 +88.6 0.008555 +95 0.918828 +97.1 0.010266 +125.1 0.133461 +130.4 0.005133 +133 0.136883 +140.9 5.596811 +150.5 0.006844 +168.6 7.22572 +169.1 100 + +# SampleName = 2-Deoxyglucose 6-phosphate +# InChI = InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5?,6+/m1/s1 +# InChIKey = UQJFZAAGZAYVKZ-CERMHHMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -27.528005999982952 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001010100100100000000001101110111000011110010010101011010101000111000000000000000000000000000 +59.3 0.503168 +78.9 18.505404 +84.9 1.006336 +96.9 100 +104.8 0.260902 +121.1 0.465896 +127 0.111815 +132.6 0.037272 +139.1 9.634737 +144.8 0.149087 +160.7 0.167723 +168.4 0.037272 +171.2 0.447261 +181 0.149087 +182.8 0.074543 +188.8 0.260902 +189.9 0.186359 +190.4 0.130451 +195 0.055908 +199.2 3.652628 +207.4 1.341782 +225 9.690645 +243.2 37.346254 + +# SampleName = CYCLOHEXANECARBOXYLIC ACID +# InChI = InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) +# InChIKey = NZNMSOFKMUBTKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000000000100000100001001011000000000100000001001000110101000111000000000000000000000000000 +45.2 55.882353 +58.7 64.705882 +68.7 26.470588 +82.8 20.588235 +126.8 100 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.88176799998678 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +41 100 +45.1 75 +72.3 37.5 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.407952000060504 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +68.1 0.853789 +125.2 6.723586 +177.9 0.320171 +207.1 1.387407 +213.8 1.49413 +250.5 100 +261 1.280683 +294.1 0.640342 + +# SampleName = Na,Na-Dimethylhistidine +# InChI = InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 +# InChIKey = IMOBSLOLPCWZKQ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.50065600000335 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011010110010110001001011000000010000001100010001111001000010000010100101000111100111111111011000000000000000000000000000 +113.9 0.062591 +137 4.005842 +137.8 0.354684 +148.9 0.271229 +182.2 100 + +# SampleName = Na,Na-Dimethylhistidine +# InChI = InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 +# InChIKey = IMOBSLOLPCWZKQ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.50065600000335 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011010110010110001001011000000010000001100010001111001000010000010100101000111100111111111011000000000000000000000000000 +40.3 2.517986 +66 16.18705 +66.9 11.510791 +80.1 64.748201 +81.2 11.510791 +86.3 4.676259 +93.1 100 +121.4 2.158273 +137.7 1.798561 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59 0.396118 +61.4 0.059418 +78.9 100 +85.3 0.158447 +94.9 0.138641 +96.9 8.219449 +139.1 0.812042 +199.2 0.118835 + +# SampleName = Na,Na-Dimethylhistidine +# InChI = InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 +# InChIKey = IMOBSLOLPCWZKQ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.50065600000335 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011010110010110001001011000000010000001100010001111001000010000010100101000111100111111111011000000000000000000000000000 +73.6 0.350526 +80.2 9.163746 +81.2 0.450676 +93 29.544316 +109.1 1.602404 +114.7 0.150225 +121 0.650976 +136 1.051577 +137.2 100 +138.3 29.594392 +149.2 0.650976 +164.1 1.802704 +182 33.800701 + +# SampleName = Glyceric acid +# InChI = InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 +# InChIKey = RBNPOMFGQQGHHO-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011000000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +44.9 0.192035 +57.3 0.091843 +59.1 0.371545 +61 0.050096 +72.7 0.033397 +74.9 2.220923 +77 0.100192 +87.1 0.058445 +103.2 0.096017 +104.9 100 + +# SampleName = 2,4-Dichlorobenzoate +# InChI = InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) +# InChIKey = ATCRIUVQKHMXSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.44127199999093 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35.2 91.304348 +44.9 10.869565 +59 100 +96.8 19.565217 +98.8 4.347826 +131.2 10.869565 + +# SampleName = 2,4-Dichlorobenzoate +# InChI = InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) +# InChIKey = ATCRIUVQKHMXSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.44127199999093 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35.2 100 +44.7 14.285714 +59 52.380952 + +# SampleName = Glyceric acid +# InChI = InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 +# InChIKey = RBNPOMFGQQGHHO-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011000000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +41 29.310345 +43.2 60.344828 +45.1 100 +57.2 46.551724 +58.6 24.137931 + +# SampleName = Gluconate +# InChI = InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 +# InChIKey = RGHNJXZEOKUKBD-SQOUGZDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.02672399999619 +# MSLevel = MS2 +# IonizedPrecursorMass = 195 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +36.7 0.066335 +44.6 0.165837 +57.3 1.757877 +59.1 3.913765 +69.2 0.431177 +70.9 1.85738 +73.3 0.79602 +74.9 64.908789 +82.9 0.39801 +85.2 11.343284 +87 17.578773 +89.2 9.684909 +96.8 0.829187 +99 38.076285 +100.8 2.719735 +111.3 5.339967 +112.8 0.53068 +114.6 0.099502 +117.1 0.563847 +119.1 1.160862 +129 98.374793 +130.5 0.232172 +130.9 0.39801 +133.2 2.155887 +134.8 1.757877 +140.6 1.525705 +148.9 0.895522 +151.3 0.995025 +159.3 4.709784 +177.4 6.766169 +195.3 100 + +# SampleName = Glyceric acid +# InChI = InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 +# InChIKey = RBNPOMFGQQGHHO-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011000000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +41.2 100 +42.9 31.578947 +45.1 94.736842 +81.8 15.789474 + +# SampleName = Na,Na-Dimethylhistidine +# InChI = InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 +# InChIKey = IMOBSLOLPCWZKQ-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.50065600000335 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011010110010110001001011000000010000001100010001111001000010000010100101000111100111111111011000000000000000000000000000 +40.3 20.338983 +44.8 5.084746 +66.4 30.508475 +67.2 79.661017 +80.3 37.288136 +81 30.508475 +93.3 100 + +# SampleName = Diethyl phosphate +# InChI = InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6) +# InChIKey = UCQFCFPECQILOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -32.219462000000476 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001000000000000000000001000000000001000100100101000000000101010100000001110000010110001010101100010000000000000000000000000000 +59.2 0.051883 +79.1 0.953005 +93.1 0.010012 +96.9 0.006372 +123.2 0.003641 +125 14.395201 +151.6 0.011833 +152.9 100 +170.8 0.013653 + +# SampleName = GLUTARIC ACID +# InChI = InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) +# InChIKey = JFCQEDHGNNZCLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +34.8 0.023838 +59 0.846246 +69 8.831943 +71.1 0.381406 +78.8 0.083433 +87.3 100 +89 0.071514 +99 0.393325 +113 9.725864 +131 16.126341 + +# SampleName = Diethyl phosphate +# InChI = InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6) +# InChIKey = UCQFCFPECQILOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -32.219462000000476 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001000000000000000000001000000000001000100100101000000000101010100000001110000010110001010101100010000000000000000000000000000 +40.9 0.019954 +43.1 0.12305 +45 0.059862 +63.1 0.395756 +77.7 0.076491 +79 100 +80.2 0.049885 +96.7 0.099771 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -73.4339080000268 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +64.7 3.024575 +65.2 2.079395 +66 11.531191 +67.1 1.323251 +68.8 0.94518 +79.1 14.177694 +79.9 0.378072 +89.9 10.20794 +91.9 16.446125 +105.1 4.536862 +106.1 29.867675 +107 35.538752 +116.9 29.867675 +119.2 3.969754 +131.9 100 +133 58.79017 +134.1 19.848771 +142 0.756144 +142.8 1.134216 +144.1 4.536862 +145.9 0.756144 +183.7 0.94518 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -280.2983800000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 407 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +203.3 19.336219 +238.5 1.587302 +407.8 100 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.85059200000433 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +40.1 10.25641 +40.9 100 +54.2 15.897436 +58.1 6.666667 +81.3 20 +83 86.666667 +102.1 22.051282 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -84.39251600003672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +41.2 0.810537 +65.8 3.799392 +74.6 0.101317 +78.1 2.178318 +79.5 0.861196 +80.2 7.953394 +82.1 3.444782 +90 1.519757 +97.1 0.202634 +104.9 4.154002 +107.2 13.981763 +108.2 83.586626 +121.8 0.303951 +133.1 100 +143.3 0.202634 +150.2 26.038501 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.688211999982514 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +47.1 0.031568 +84.4 0.45056 +98 0.776284 +103.8 0.094704 +115.3 0.015784 +116.4 0.028698 +127.9 8.824669 +131.9 0.599791 +143.3 0.418992 +148.1 0.027263 +174.3 0.00574 +176.1 100 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +45 0.017809 +59.3 0.160285 +89.2 0.415554 +96.8 0.415554 +113.4 0.017809 +128.5 0.10092 +130.7 0.029682 +139.1 0.083111 +142.9 0.029682 +169.4 0.130603 +180.6 0.011873 +199.3 0.789552 +213 0.035619 +215.4 0.047492 +223 0.474918 +241 1.359454 +259.1 100 + +# SampleName = Glucose +# InChI = InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = WQZGKKKJIJFFOK-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000000001001100011000011110010010001011010101000111000000000000000000000000000 +59 3.802559 +71.2 8.702011 +87.4 1.535649 +89 100 +97.2 4.16819 +98.7 0.109689 +101.2 6.91042 +107.2 4.241316 +113 13.893967 +118.9 45.776965 +124.6 0.585009 +130.8 4.64351 +143 5.740402 +148.9 5.045704 +161.1 8.299817 +179.1 44.095064 + +# SampleName = Glucuronate +# InChI = InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6u/m0/s1/f/h10H +# InChIKey = AEMOLEFTQBMNLQ-AQKNRBDQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.37665999999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010100101000111000000000000000000000000000 +41.1 4.122137 +43.1 8.091603 +45 10.839695 +46.1 0.610687 +51 3.358779 +55.1 11.603053 +57.3 16.030534 +59.1 100 +66.7 1.984733 +70.9 52.977099 +73.2 67.175573 +75 5.954198 +78.8 4.274809 +83.5 2.748092 +84.1 2.900763 +85.4 30.992366 +86.9 2.59542 +88.8 0.763359 +92.2 1.679389 +95.2 4.732824 +101.1 1.832061 +112.8 4.122137 + +# SampleName = Diflunisal +# InChI = InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) +# InChIKey = HUPFGZXOMWLGNK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.87455599998657 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010000000000000000000000001010000000000000000010000010000000001011100010010000100011110001010100101001111000000000000000000000000000 +37.4 0.429185 +45.1 0.858369 +58.3 2.223956 +59.4 48.06867 +62.8 0.234101 +73.3 1.248537 +75 0.156067 +76.8 0.702302 +80.1 0.624268 +83.6 0.351151 +90.8 0.156067 +93.2 3.160359 +95.1 0.234101 +97.2 1.521654 +99 1.404604 +99.5 0.429185 +104.7 0.390168 +111.1 31.369489 +119 2.536091 +120.8 0.702302 +121.3 1.32657 +122.2 0.585252 +123 0.897386 +127.1 0.312134 +129 1.014436 +137.3 1.404604 +138.7 0.273117 +141.3 4.252829 +143.2 1.521654 +146.9 0.273117 +155 0.234101 +157.3 1.170503 +165.6 0.351151 +169 0.546235 +173.2 0.507218 +179 0.273117 +185 0.585252 +186.9 3.199376 +205.2 100 +249.1 2.30199 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -193.94296400002986 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +40.9 7.725322 +42 1.716738 +43.1 8.154506 +44.9 2.575107 +58.2 6.008584 +59.3 2.575107 +82.1 3.862661 +83.5 2.145923 +84.8 6.008584 +87.4 54.077253 +88.6 1.287554 +93 5.150215 +95.9 0.858369 +101.9 2.575107 +110.1 13.304721 +112.1 9.012876 +114 18.88412 +115.3 2.145923 +125.8 4.72103 +126.2 4.291845 +128.9 7.296137 +140.8 7.725322 +143.4 2.575107 +145.8 3.433476 +153.3 3.433476 +155.2 9.012876 +158.4 6.437768 +168.1 25.751073 +169.4 4.72103 +183.3 4.291845 +185.2 100 +197.4 12.875536 +210.8 2.575107 +215.9 1.716738 +223.9 2.575107 +225.5 1.716738 +226.1 15.450644 +239.3 2.145923 +241.9 2.575107 +264 3.433476 + +# SampleName = Digalacturonate +# InChI = InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 +# InChIKey = IGSYEZFZPOZFNC-LKIWRGPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.46463599995423 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000001001001100010000110110010110001010100101000111000000000000000000000000000 +131.1 0.353618 +175 2.705592 +179 0.098684 +193.3 0.740132 +195 0.501645 +238.7 0.041118 +291.1 0.032895 +295.3 0.057566 +309.3 2.039474 +351.4 0.082237 +369.2 100 + +# SampleName = 2,4-Dichlorobenzoate +# InChI = InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) +# InChIKey = ATCRIUVQKHMXSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.44127199999093 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +35 78.378378 +45.2 35.135135 +59.3 100 +89 14.864865 +96.6 8.108108 +98.8 8.108108 +100.4 4.054054 +129.2 71.621622 +131 39.189189 +143.2 16.216216 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -109.48506799999791 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +34.9 0.126103 +42.2 21.500631 +59.1 5.390921 +77.1 7.723834 +92.2 100 +98.7 0.094578 +105.3 1.008827 +132.9 0.315259 +148.9 0.346784 + +# SampleName = Diflunisal +# InChI = InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) +# InChIKey = HUPFGZXOMWLGNK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.87455599998657 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010000000000000000000000001010000000000000000010000010000000001011100010010000100011110001010100101001111000000000000000000000000000 +55 0.332384 +58 0.474834 +59.2 51.234568 +74.9 0.237417 +77.1 33.760684 +78.8 0.2849 +82.9 0.332384 +85.5 0.14245 +86.7 0.14245 +89.2 0.617284 +91.1 18.281102 +93.1 2.469136 +95.1 0.712251 +96.9 1.234568 +99 1.092118 +99.4 0.42735 +100.7 0.14245 +105 5.603039 +109 0.379867 +111.1 54.036087 +113 1.424501 +115.1 0.522317 +117.2 1.756885 +119.2 0.42735 +121.1 0.902184 +122.9 0.807217 +126.8 1.092118 +129.3 3.133903 +136.8 0.997151 +138.9 0.474834 +140.9 21.984805 +142.9 1.139601 +145 0.42735 +146.9 0.189934 +149.1 0.474834 +154.9 0.759734 +156.9 1.756885 +165 1.329535 +166.4 0.617284 +167.3 2.184236 +171.4 0.997151 +173.4 5.840456 +176.8 0.14245 +187.3 9.354226 +189.2 0.759734 +194.8 0.189934 +199.2 0.189934 +201.8 0.189934 +203.1 2.706553 +205.2 84.425451 +213.1 0.474834 +217 0.14245 +229.4 0.474834 +230.9 0.617284 +249.2 100 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.88176799998678 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +42 0.915332 +45.3 0.572082 +56.1 0.915332 +57.1 1.144165 +59 2.059497 +71 2.402746 +74 4.805492 +82.2 0.686499 +84.2 1.372998 +85.3 3.203661 +86.1 0.686499 +101.9 100 +128.1 10.297483 + +# SampleName = Dichloroacetate +# InChI = InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +# InChIKey = JXTHNDFMNIQAHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 64.09133600000416 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +35 0.988302 +45 1.855587 +58.8 1.492537 +68.8 0.322711 +70.1 0.100847 +70.4 0.141186 +83 100 +84.8 0.100847 +93.8 0.060508 +126.7 2.521178 + +# SampleName = 3,4-Dihydroxymandelate +# InChI = InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) +# InChIKey = RGHMISIYKIHAJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +58.8 0.146199 +100.9 2.736007 +113.3 0.146199 +117.1 0.125313 +120.8 0.208855 +123.4 0.125313 +135.6 0.334169 +137 3.258145 +139.2 2.756892 +145 0.104428 +150.7 0.271512 +164.9 0.710109 +183.1 100 + +# SampleName = Diflunisal +# InChI = InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) +# InChIKey = HUPFGZXOMWLGNK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.87455599998657 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010000000000000000000000001010000000000000000010000010000000001011100010010000100011110001010100101001111000000000000000000000000000 +59.2 3.96194 +70.8 0.093589 +72.7 0.077991 +77.2 12.166589 +79.5 0.046795 +85.9 0.046795 +86.7 0.077991 +91 12.478552 +93 0.187178 +95.1 5.974107 +105.1 2.41772 +109 16.502886 +111 21.743878 +113 0.670722 +115.3 0.109187 +116.9 0.155982 +119.3 0.608329 +121.1 0.109187 +122.9 7.284355 +126.7 2.729683 +128.9 0.68632 +132.9 0.155982 +136.2 0.093589 +141 11.714241 +143.3 0.202776 +145.1 0.280767 +146.9 0.296366 +148.2 0.265169 +152.8 0.233973 +154.9 0.249571 +156.5 0.202776 +156.9 0.904695 +160.6 0.046795 +162.9 0.046795 +164.9 0.233973 +166.2 0.109187 +167 0.623928 +168.6 0.109187 +170.9 0.358758 +173.1 5.568554 +176.8 0.296366 +184.8 0.124786 +187.2 4.648261 +187.7 0.296366 +189.3 1.263453 +190.8 0.109187 +195 0.202776 +199.1 0.639526 +203.3 4.882234 +205 1.013882 +212.8 0.124786 +217.3 0.592731 +229 0.530338 +231 1.169864 +249.1 100 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.53026400004137 +# MSLevel = MS2 +# IonizedPrecursorMass = 306 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +128.1 0.4561 +141.2 5.473204 +141.8 3.534778 +145.7 0.342075 +224.6 1.254276 +252.5 0.4561 +270.4 0.570125 +272 2.052452 +272.8 1.254276 +273.8 0.684151 +288 0.798176 +306.3 100 +308.3 0.570125 +340 1.026226 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 211485.0661859546 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +58.9 0.708215 +79 100 +97.3 1.274788 +132.1 1.133144 +158.9 47.308782 +176.9 49.575071 +200.7 1.983003 +240.5 0.283286 +243 1.133144 +259.2 1.416431 +284.4 25.212465 +302.1 32.577904 + +# SampleName = 2,4-DINITROPHENOL +# InChI = InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +# InChIKey = UFBJCMHMOXMLKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.74522799999022 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000010000000010000110000001000000000010000010010101100100101100110111010101010001111011111000000000000000000000000000 +59 0.0046 +74.9 0.003286 +79.1 0.002629 +109.2 0.015772 +121.2 0.007886 +122.6 0.084777 +123.5 0.007886 +124.7 0.001314 +136.9 0.083463 +139.2 0.005915 +153 0.226729 +165 0.005915 +181.7 0.015772 +183.1 100 + +# SampleName = Glyoxylate +# InChI = InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) +# InChIKey = HHLFWLYXYJOTON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 6.882076000010784 +# MSLevel = MS2 +# IonizedPrecursorMass = 73 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000001001000000000100100000010000000100101000010000000000000000000000000000 +45 22.477064 +72.4 2.06422 +73.1 100 + +# SampleName = 2-Deoxyglucose 6-phosphate +# InChI = InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5?,6+/m1/s1 +# InChIKey = UQJFZAAGZAYVKZ-CERMHHMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -27.528005999982952 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001010100100100000000001101110111000011110010010101011010101000111000000000000000000000000000 +42.8 0.182857 +55.3 0.548571 +57.1 0.388571 +59.2 0.388571 +71.1 0.16 +79.1 100 +80.3 0.068571 +83.9 0.16 +84.9 0.685714 +97.1 15.588571 +104.9 0.045714 +121 0.182857 +138.6 0.068571 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -84.39251600003672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +150.4 1.51383 +151.2 0.105906 +246.4 0.049838 +249.2 0.068527 +281.6 0.853476 +282.4 100 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -301.7620960000613 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +73.9 4.683435 +96.8 0.260191 +400.2 0.780572 +402.7 1.994796 +464.8 100 + +# SampleName = Digalacturonate +# InChI = InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 +# InChIKey = IGSYEZFZPOZFNC-LKIWRGPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.46463599995423 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000001001001100010000110110010110001010100101000111000000000000000000000000000 +43.4 1.465614 +44.8 1.803833 +51.3 1.352875 +54.9 2.142052 +57 6.877114 +59.2 48.027057 +69 2.59301 +70.9 52.987599 +73.1 100 +74.8 2.367531 +78.9 0.901917 +82.9 6.989853 +83.6 0.901917 +85.2 73.393461 +87.1 8.229989 +89.3 14.768884 +95.1 14.317926 +97.2 5.29876 +99.3 6.200676 +101 21.195039 +103.2 9.470124 +110.9 0.676437 +113.1 52.64938 +115.2 46.110485 +131.3 6.877114 +133 2.142052 +139.3 0.563698 +157.1 1.803833 +235.3 1.803833 + +# SampleName = Diflunisal +# InChI = InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) +# InChIKey = HUPFGZXOMWLGNK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -36.87455599998657 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000010000000010000000000000000000000001010000000000000000010000010000000001011100010010000100011110001010100101001111000000000000000000000000000 +45.1 2.214651 +58.1 5.366269 +59.1 100 +75 0.936968 +77 0.596252 +80 8.517888 +80.3 1.788756 +82.9 1.277683 +92.9 6.473595 +94.7 0.425894 +95.9 2.044293 +97 2.129472 +99 1.362862 +108.3 0.681431 +111.1 45.655877 +118.9 12.606474 +120.8 0.76661 +121.2 2.129472 +122.1 0.76661 +123.2 1.362862 +136.9 1.277683 +143.2 0.851789 +157 8.091993 +165.3 1.618399 +176.7 1.107325 +178.8 0.936968 +179.4 1.53322 +185.2 5.877342 +203.5 0.255537 +205.4 86.626917 + +# SampleName = O, O-Diethyl thiophosphate +# InChI = InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9) +# InChIKey = PKUWKAXTAVNIJR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.375841999997192 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000101000100000001000000101000000000001000100100101000000000101010100000001100000010110001010101100010000000000000000000000000000 +33.1 0.098292 +58.8 0.016947 +61.1 0.050841 +63.1 0.776166 +78.8 1.189669 +89.1 0.027115 +93.9 0.077956 +95 100 +95.9 4.260439 +111.9 0.284707 +113.3 0.040672 +125.1 0.040672 +139.2 0.040672 +140.2 0.491459 +141.1 4.826464 +169.2 0.447397 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.85059200000433 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +41.3 100 +54 13.492063 +81.1 15.079365 +83.4 15.873016 + +# SampleName = Digalacturonate +# InChI = InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 +# InChIKey = IGSYEZFZPOZFNC-LKIWRGPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.46463599995423 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000001001001100010000110110010110001010100101000111000000000000000000000000000 +57.2 0.282486 +59.1 3.954802 +69.2 0.847458 +71.3 2.824859 +73.2 28.644068 +83.1 0.621469 +85.3 13.050847 +87.1 4.237288 +89.1 15.028249 +95.2 3.050847 +96.9 3.389831 +98.9 4.576271 +100.9 30.169492 +103 16.892655 +110.9 0.282486 +113.3 68.248588 +115.1 100 +119.1 1.186441 +129 1.694915 +131 69.265537 +132.9 7.062147 +143 0.451977 +147.1 0.338983 +149.3 1.073446 +156.8 19.039548 +163.4 1.299435 +173.2 3.220339 +174.9 28.022599 +193.4 36.553672 +235.2 23.898305 +291 1.073446 +295.3 0.508475 +309.2 4.350282 + +# SampleName = GLUTARIC ACID +# InChI = InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) +# InChIKey = JFCQEDHGNNZCLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +41 5.93654 +59 12.282497 +69.2 29.477994 +71 4.708291 +78.6 0.307062 +87.1 100 +88.7 0.818833 +113.2 2.149437 +130.7 0.921187 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +79 100 +97.2 3.055112 +108 0.119808 +147.2 0.079872 + +# SampleName = GLYCINE +# InChI = InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) +# InChIKey = DHMQDGOQFOQNFH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 74 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100000000011001000011000001100000000100101111111010010000000000000000000000000000 +73.9 100 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.688211999982514 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +39.9 0.730391 +42.2 1.810098 +43 0.666878 +44.2 0.635122 +46.1 2.000635 +47.1 100 +52 0.57161 +54 1.016196 +57.3 0.730391 +58.4 0.349317 +59 1.111464 +68 0.222293 +70.1 5.080978 +72.1 0.222293 +82.4 0.222293 +98.1 0.920927 + +# SampleName = Daminozide +# InChI = InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +# InChIKey = NOQGZXFMHARMLW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.51624399998036 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000010001000000010001011110000000010001011100001110011101000011000000100100011110000111111110010000000000000000000000000000 +42.2 100 +51.8 0.455729 +54.3 2.604167 +54.9 4.231771 +59.3 2.539062 +70.2 0.585938 +70.9 1.432292 +72.1 29.817708 +87 0.455729 +97.2 52.213542 +98.4 7.356771 +99 10.742188 +100.2 6.119792 +115.1 14.0625 +141 6.119792 +159.2 0.520833 + +# SampleName = Fructose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6u/m1/s1/f/h11-12H +# InChIKey = BGWGXPAPYGQALX-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +42 0.217614 +45.3 0.396825 +55.3 0.102407 +59.1 47.96467 +61.1 0.832053 +69 0.064004 +71.2 0.524834 +72.9 0.332821 +77.1 0.512033 +79 31.259601 +83.3 0.332821 +85.3 0.115207 +86.9 0.179211 +88.8 0.268817 +89.3 0.256016 +90.7 0.051203 +93.2 0.217614 +94.8 0.281618 +96.3 0.217614 +97 100 +99.1 0.384025 +101 1.804916 +103 0.243216 +106.1 0.038402 +107 0.563236 +113 0.140809 +115 0.704045 +116.4 0.409626 +117.1 0.768049 +119.1 2.18894 +120.3 0.204813 +121.3 0.62724 +126.7 0.025602 +131 0.62724 +133 0.076805 +134 0.243216 +135.4 0.076805 +137.5 0.102407 +139.3 6.067588 +140.9 0.384025 +143 0.064004 +145.2 0.217614 +151.3 2.688172 +154.9 0.076805 +161.2 0.371224 +162.8 0.064004 +169 0.486431 +172.3 3.801843 +183.3 0.064004 +198.8 0.384025 +199.5 8.461342 +213.1 0.128008 +227.1 0.179211 +241.5 0.15361 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.96437200000287 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +67 6.698565 +71.8 3.349282 +74 2.870813 +80.1 67.942584 +81.3 100 +84.1 22.488038 +93.3 39.712919 +101.3 4.30622 +108.1 4.784689 +110.1 74.641148 +116 0.956938 +137.3 2.870813 +149.4 2.392344 +190.1 1.913876 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -31.23474800000281 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +65.2 11.869031 +66 6.548431 +78.1 0.682128 +80.3 1.500682 +80.8 0.272851 +90.6 0.545703 +92.1 100 +92.9 1.773533 +96.4 1.227831 +97.1 20.463847 +98.9 3.13779 +105.3 0.682128 +106.2 3.274216 +107.3 0.95498 +133.1 5.729877 +135.3 11.59618 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.96437200000287 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +35.2 1.462766 +67 2.393617 +72.2 1.595745 +79.3 0.531915 +79.8 7.579787 +81.1 25.132979 +84.4 6.914894 +90.7 0.531915 +93.1 18.484043 +101.1 7.047872 +108 3.856383 +110 100 +115.7 0.797872 +118.3 0.930851 +136.2 3.058511 +137.3 8.111702 +141.2 6.515957 +153.9 12.367021 +206.5 11.569149 + +# SampleName = Gluconate +# InChI = InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 +# InChIKey = RGHNJXZEOKUKBD-SQOUGZDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.02672399999619 +# MSLevel = MS2 +# IonizedPrecursorMass = 195 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +43 0.498339 +45 1.079734 +47.1 0.830565 +55.2 0.664452 +57.1 14.327243 +59.2 23.089701 +67.1 0.290698 +69.1 0.913621 +70.9 9.385382 +73.1 3.820598 +75.2 100 +77.1 0.290698 +83 0.872093 +85.1 10.589701 +87.1 8.72093 +89.3 5.481728 +91.3 0.166113 +96.9 0.539867 +99 13.122924 +100.7 1.495017 +110.9 3.280731 +118.9 0.207641 +129 8.9701 +132.8 0.95515 +135.1 0.622924 +140.9 0.249169 +193.5 0.166113 +195.5 1.702658 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -31.23474800000281 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +58.7 0.1213 +91.3 0.824842 +92.2 1.140223 +96.9 9.049005 +99 1.140223 +135 100 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.66701999998577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +41.9 100 +45.6 20.588235 +91.9 23.529412 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -12.473463999995715 +# MSLevel = MS2 +# IonizedPrecursorMass = 108 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +63.9 15.555015 +65 7.035054 +89.8 0.121714 +106.8 0.26777 +108 100 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.66701999998577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +41.8 15.789474 +45.5 4.210526 +51 2.105263 +78.4 1.052632 +81.2 4.210526 +82.3 1.578947 +92.1 10 +92.4 5.263158 +94.1 100 +107 4.736842 +107.9 27.894737 +108.9 5.263158 +119.8 2.631579 +123.2 4.736842 +136.1 14.210526 +137 63.684211 +138 5.263158 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -12.473463999995715 +# MSLevel = MS2 +# IonizedPrecursorMass = 108 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +63.9 100 + +# SampleName = META-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = IJFXRHURBJZNAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +44.8 0.763989 +45.4 0.082593 +59 2.002891 +76.7 0.082593 +78.9 0.12389 +93 4.501342 +96.8 0.041297 +101.2 0.061945 +107.1 0.185835 +115.2 8.486475 +119 0.289077 +128.2 0.557506 +137.1 100 +146.2 0.309725 +153 0.082593 +158.3 0.392319 +185.3 0.082593 +194.5 0.041297 +197.5 0.041297 +201.9 0.536857 +215.3 0.24778 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21611599998232 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +47.9 0.360036 +55.4 1.440144 +57.5 0.720072 +58 28.532853 +58.9 1.710171 +69.1 1.80018 +71.1 0.630063 +74.1 100 +83.6 0.630063 +85.3 13.231323 +87.3 85.418542 +88.8 0.540054 +90.1 0.990099 +99.2 3.330333 +113.3 1.80018 +114.4 0.630063 +131 44.824482 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +45.2 0.040957 +59.1 0.168948 +65 0.059729 +72.8 0.00512 +93 100 +108.1 0.003413 +135 0.008533 +137.3 27.98901 + +# SampleName = 2-METHYLLACTIC ACID +# InChI = InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) +# InChIKey = BWLBGMIXKSTLSX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000000000000000000000000000100000000001001000010000000100000010010010100101100010000000000000000000000000000 +41 100 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -12.473463999995715 +# MSLevel = MS2 +# IonizedPrecursorMass = 108 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +63.9 100 +64.9 8.639309 +108.1 5.345572 + +# SampleName = Formiminoaspartate +# InChI = InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = XTPIFIMCFHNJOH-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13073600001371 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000011000000000001100010100000010000001100000010011001000011000100110100010100100111111010010000000000000000000000000000 +34.8 0.712589 +41.1 3.562945 +42.2 4.750594 +43.1 100 +43.8 2.612827 +58 1.900238 +59.2 40.380048 +68.7 3.325416 +70 4.750594 +71.2 14.014252 +78.9 5.700713 +82.9 1.425178 +88.2 46.793349 +94.9 11.163895 +97 48.693587 +112.9 1.900238 +115.1 17.814727 +131.8 3.087886 + +# SampleName = Fructose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1 +# InChIKey = RHKKZBWRNHGJEZ-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +58.8 0.825472 +72.9 0.283019 +78.9 12.830189 +89.5 0.117925 +92.9 0.117925 +97 100 +101 2.051887 +105.1 0.117925 +124.9 0.09434 +130.6 0.165094 +131.3 0.070755 +144.8 0.070755 +150.8 0.070755 +172.2 2.051887 +199.3 1.580189 +258.9 0.141509 + +# SampleName = META-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = MXNBDFWNYRNIBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +48.9 0.396354 +74.9 100 +79.1 5.390408 +95 83.075704 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21611599998232 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +58.5 0.071348 +74 4.454184 +84.9 0.061156 +87.2 3.180104 +88.6 0.071348 +89.7 0.203853 +99.1 1.895831 +101.2 0.081541 +102.7 0.071348 +112.8 0.214045 +114.6 0.071348 +130.9 100 + +# SampleName = N-Formylaspartate +# InChI = InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = MQUUQXIFCBBFDP-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001100010100000010000011100001010001001000011000100110000010000000111111010010000000000000000000000000000 +42.1 0.190794 +44.1 12.067732 +45.1 6.320057 +70.2 0.596232 +71 4.316718 +72.1 3.362747 +78.7 0.405438 +88.2 10.088242 +97 0.548533 +97.9 5.866921 +114 10.970665 +115.1 11.590746 +116 100 +123.9 12.902456 +131.6 0.596232 +141.8 3.028858 +142.8 0.214643 +160.1 17.409969 + +# SampleName = N-Formylaspartate +# InChI = InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = MQUUQXIFCBBFDP-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001100010100000010000011100001010001001000011000100110000010000000111111010010000000000000000000000000000 +42 34.864301 +44.2 100 +45 7.724426 +52 1.25261 +58.8 0.626305 +62.7 0.626305 +71 2.922756 +78.9 27.974948 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -301.7620960000613 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +74.1 100 +353.3 2.877698 +382.3 1.079137 +398 2.158273 +400.9 4.316547 +402.8 16.906475 +446 1.438849 +464.7 57.913669 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 140.08685200002446 +# MSLevel = MS2 +# IonizedPrecursorMass = 432 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +126.8 0.304878 +241.1 0.254065 +258.9 0.254065 +262 0.203252 +269.2 0.152439 +372 0.355691 +432.2 100 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.688211999982514 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +32.9 0.05872 +40.3 0.645919 +42.1 0.959092 +44 0.469759 +45.9 0.685066 +47.1 100 +51.9 0.313173 +54.4 1.89861 +55.8 0.11744 +57.2 1.83989 +58.3 0.743785 +59.3 0.548052 +60.8 0.11744 +65.8 0.332746 +68.3 0.352319 +70.1 13.740458 +71.5 0.156586 +82 0.743785 +84 2.387943 +97.8 6.948522 + +# SampleName = GLYCINE +# InChI = InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) +# InChIKey = DHMQDGOQFOQNFH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 74 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100000000011001000011000001100000000100101111111010010000000000000000000000000000 +74 100 + +# SampleName = GLUTARIC ACID +# InChI = InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) +# InChIKey = JFCQEDHGNNZCLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +69.1 0.085511 +71.1 0.044466 +87.3 7.049528 +88.9 0.027364 +92.6 0.017102 +97.1 0.037625 +99.1 0.23601 +113 2.219866 +130.4 4.11821 +130.9 100 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -396.50990399991315 +# MSLevel = MS2 +# IonizedPrecursorMass = 821 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +213 0.400229 +491.4 0.228702 +684.3 0.171527 +739.2 0.343053 +761.8 0.343053 +821.6 100 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600006217 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +58.8 2.281473 +60.4 0.412314 +85.6 0.109951 +92.7 0.164926 +94.5 0.109951 +145.7 0.302364 +150.3 0.164926 +154.8 1.017042 +183.9 0.082463 +205.4 5.68994 +206.4 39.884552 +221.9 0.412314 +228.2 0.852117 +233 0.247389 +236.5 0.164926 +237 0.219901 +266.1 100 +267.1 0.192413 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.01113599999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +41.9 2.830189 +58.8 50 +71.3 7.54717 +74.3 100 +85.6 8.490566 +92.8 11.320755 +93.4 2.830189 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.688211999982514 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +40.1 0.097672 +42.1 0.423246 +43.4 0.081393 +43.8 0.472082 +46.2 0.37441 +46.9 100 +52.1 0.113951 +54.2 1.627869 +55.9 0.162787 +57 2.799935 +58 1.969722 +59 0.341853 +61 0.113951 +66 0.276738 +67.9 0.113951 +70.1 16.994954 +72 0.179066 +74 0.081393 +77.3 0.211623 +81.8 0.667426 +82.2 1.644148 +84.3 13.999674 +98.1 53.768517 +100.2 0.081393 +128 2.311574 +132 0.179066 +132.9 0.162787 +143.3 0.260459 +176 0.146508 + +# SampleName = 2-Deoxyribose 1-phosphate +# InChI = InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1 +# InChIKey = KBDKAJNTYKVSEK-VPENINKCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000110000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +63.7 0.653595 +78.9 100 +92.9 1.027077 +97.1 0.466853 + +# SampleName = Galactosamine 1-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = YMJBYRVFGYXULK-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.427038000008906 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000101000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +35.3 0.201613 +37.1 2.856183 +59.2 0.436828 +78.8 78.293011 +97 23.823925 +100 0.604839 +100.8 0.302419 +114.9 0.268817 +119.1 2.553763 +131.3 0.235215 +134.9 0.806452 +138 2.856183 +141.9 0.235215 +152 0.100806 +180 0.571237 +198.9 1.478495 +202.6 0.100806 +205.9 0.067204 +212.5 0.369624 +220.5 0.403226 +222.1 0.302419 +225.2 0.47043 +240.6 1.344086 +258.2 100 + +# SampleName = Glucose +# InChI = InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = WQZGKKKJIJFFOK-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000000001001100011000011110010010001011010101000111000000000000000000000000000 +42.8 0.340136 +57.5 0.595238 +59.2 100 +70.8 46.258503 +73.3 1.445578 +82.8 1.70068 +85.1 10.119048 +89.1 69.472789 +95 4.506803 +97.2 11.139456 +101 15.47619 +106.6 0.340136 +112.9 12.92517 +114.7 0.42517 +119.3 16.836735 +134.8 1.020408 +136.1 0.340136 +161.9 0.340136 +177.2 0.340136 +179 1.955782 + +# SampleName = Galacturonate 1-phosphate +# InChI = InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1 +# InChIKey = AIQDYKMWENWVQJ-DTEWXJGMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.7071820000182925 +# MSLevel = MS2 +# IonizedPrecursorMass = 273 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000010000000010001000100000100000000001101100110000110110010010101010100101000111000000000000000000000000000 +51.3 0.179986 +55.2 0.359971 +57 0.827934 +59.1 7.415407 +69.1 0.25198 +70.9 1.727862 +73.2 0.899928 +74.8 0.287977 +78.9 80.201584 +84.3 0.215983 +85.2 7.343413 +86.8 1.907847 +89.1 0.143988 +95.2 0.863931 +97.1 100 +99.1 0.75594 +102.6 0.323974 +113.3 1.979842 +114.9 0.467963 +117 0.143988 +129 0.071994 +135.9 0.071994 + +# SampleName = Gly-Leu +# InChI = InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 +# InChIKey = DKEXFJVMVGETOO-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81637200000682 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000001110010000100010000011100101010011001010011000001100100010110101111111110010000000000000000000000000000 +72.7 0.073933 +99 0.00477 +111.2 0.016694 +114.3 0.019079 +126.9 0.007155 +129.8 1.357024 +143 0.672549 +150.8 0.197949 +154 0.007155 +169.6 0.047699 +187.3 100 + +# SampleName = Etidronate +# InChI = InChI=1/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H +# InChIKey = DBVJJBKOTRCVKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 32.750144000004866 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000010000000000001000100000100000000000101000110000100110000010100000000101100010000000000000000000000000000 +46.1 2.102102 +59 10.21021 +63.1 100 +69.1 3.603604 +79.1 38.738739 +81.2 74.174174 +93 3.303303 +96.9 8.408408 +104.5 1.201201 +106.7 1.501502 +107.4 2.102102 +122.9 49.54955 +124.4 3.303303 +125.1 36.036036 +126.6 3.603604 +130.2 2.102102 +132.8 3.303303 +133.2 2.402402 +149 3.903904 +169.1 3.603604 +189.3 54.354354 +205.2 68.468468 + +# SampleName = Dihydroxyacetone phosphate +# InChI = InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) +# InChIKey = GNGACRATGGDKBX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.251425999991625 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000100000011000000000001000100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.2 1.457574 +70.9 0.312337 +76.7 0.156169 +79 26.808954 +84.5 0.312337 +87 1.041124 +92.9 0.156169 +96.8 100 +109.1 0.260281 +123.5 0.260281 +125.1 4.060385 +131.1 6.715252 +132.8 0.156169 +136.8 0.520562 +140.9 0.104112 +153.8 0.104112 +169 4.997397 + +# SampleName = Dihydroxyacetone phosphate +# InChI = InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) +# InChIKey = GNGACRATGGDKBX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.251425999991625 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000100000011000000000001000100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.1 0.374813 +79 100 +96.8 5.172414 + +# SampleName = Dihydroxyacetone phosphate +# InChI = InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) +# InChIKey = GNGACRATGGDKBX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.251425999991625 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000100000011000000000001000100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +58.8 1.135847 +77.1 0.227169 +79.2 1.408451 +86.9 1.090413 +97 100 +100.5 0.136302 +102.8 0.318037 +125.1 2.226261 +130.9 9.177647 +133.3 0.227169 +137.1 0.636075 +169.3 67.469332 + +# SampleName = Ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = WQXNXVUDBPYKBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.9515600000068 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +44.7 0.099701 +59.1 90.76105 +79 0.166168 +86 1.495513 +93.3 0.132935 +95.5 0.664673 +96.7 0.432037 +99 0.232635 +112.8 0.066467 +122.8 0.265869 +141.1 100 + +# SampleName = Glucose +# InChI = InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = WQZGKKKJIJFFOK-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000000001001100011000011110010010001011010101000111000000000000000000000000000 +41 7.471264 +43 8.62069 +45.4 1.149425 +55.1 9.195402 +56.9 13.793103 +59 100 +70.9 18.965517 +80 5.172414 +97.1 11.494253 + +# SampleName = Ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = WQXNXVUDBPYKBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.9515600000068 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +44.6 0.510204 +59.1 100 + +# SampleName = Glucuronate +# InChI = InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6u/m0/s1/f/h10H +# InChIKey = AEMOLEFTQBMNLQ-AQKNRBDQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.37665999999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010100101000111000000000000000000000000000 +41.3 15.602837 +43.1 18.439716 +44.7 14.184397 +55.1 21.631206 +57.4 20.212766 +59 100 +71 46.808511 +73 53.546099 +74.9 7.092199 +79 8.865248 +84.8 2.836879 +85.2 5.673759 + +# SampleName = Gly-Leu +# InChI = InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 +# InChIKey = DKEXFJVMVGETOO-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81637200000682 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000001110010000100010000011100101010011001010011000001100100010110101111111110010000000000000000000000000000 +42 26.06383 +44 17.553191 +44.9 4.255319 +66.3 9.574468 +73.2 100 +82.4 9.574468 +84.1 1.06383 +130 11.702128 + +# SampleName = Ethionamide +# InChI = InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) +# InChIKey = AEOCXXJPGCBFJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.19332000000054 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000010000000000001001000000100000000010000000000001101000010100000000010000010000101000001100011000111101000000000000000000000000000 +33 3.130755 +58.2 100 +59.9 0.552486 +75.2 2.946593 +78.8 3.683241 +82 0.552486 +90.2 0.736648 +106.5 0.736648 +116.8 1.565378 +149.5 0.552486 +151 0.276243 + +# SampleName = D-Glu +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = WHUUTDBJXJRKMK-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.8817680000152 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +41.2 100 + +# SampleName = 2-Guanidinobenzimidazole +# InChI = InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) +# InChIKey = JJWCTKUQWXYIIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.51928799999541 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000010000000001011110011000000000001000010001100000000000011110010000010101010000101000101100001010011101000000000000000000000000000 +41.2 0.61522 +42 0.01893 +112.4 0.003944 +113.5 0.008676 +116.9 0.011831 +130.1 0.005521 +131 0.046536 +132.1 100 +157.1 0.835279 +158.8 0.008676 +174.2 1.275398 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -332.33395199999904 +# MSLevel = MS2 +# IonizedPrecursorMass = 469 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +97 2.588997 +98.6 1.618123 +98.9 6.796117 +155.1 1.941748 +293.7 1.294498 +469.6 100 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -193.94296400002986 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +86.9 0.393507 +141 0.541072 +145.7 0.393507 +192.5 0.639449 +200.7 0.147565 +209.2 0.491884 +219.9 0.29513 +226 5.21397 +245 1.426463 +266.5 0.29513 +268.1 0.787014 +274.2 0.737826 +274.7 0.098377 +275.9 0.196754 +283.9 0.393507 +294 0.29513 +294.8 0.442696 +296.4 0.196754 +312.5 2.45942 +318 0.29513 +319.9 0.442696 +320.6 0.737826 +320.9 0.196754 +338.3 1.278898 +356.7 100 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +35.1 0.248705 +45.9 0.041451 +59 0.393782 +70.9 8.145078 +72.1 0.26943 +72.9 0.041451 +82.8 0.041451 +88.2 100 +88.7 1.803109 +92.5 0.435233 +93 0.352332 +99.1 1.533679 +101.2 1.430052 +107.2 0.290155 +108 0.53886 +116.2 2.797927 +118.9 0.870466 +126 0.207254 +129 1.720207 +132.7 0.849741 +134.7 0.207254 +144.3 0.124352 +145.7 5.450777 +146.2 65.409326 +148.3 0.062176 +150.2 5.512953 +162.1 1.61658 +164.4 0.062176 +185.8 0.165803 +218.4 17.07772 +254.3 0.663212 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -84.39251600003672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +59 0.12197 +74.4 0.045739 +98.8 0.152462 +106.7 0.060985 +133.1 0.853789 +149.2 0.106724 +150.1 100 +206 0.060985 +241.5 0.213447 +282.5 72.145144 + +# SampleName = Glyceric acid +# InChI = InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 +# InChIKey = RBNPOMFGQQGHHO-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011000000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +43.1 2.224282 +45 13.577386 +47 3.012048 +56.9 43.466172 +59.2 32.53012 +72.7 5.421687 +74.9 84.522706 +77.1 0.787766 +86.7 0.278035 +102.8 1.112141 +105 100 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.86617999998134 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +42 3.346457 +57.4 0.541339 +58.2 2.608268 +67 2.116142 +69.8 0.541339 +71.1 0.984252 +72.9 0.393701 +74 13.533465 +82.1 3.494094 +83 1.033465 +84.1 22.490157 +84.9 0.246063 +86.1 3.494094 +99.4 3.838583 +101.1 12.795276 +101.7 0.492126 +109.1 58.858268 +127 100 +128.2 27.755906 +144.9 44.488189 + +# SampleName = 2-Guanidinobenzimidazole +# InChI = InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) +# InChIKey = JJWCTKUQWXYIIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.51928799999541 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000010000000001011110011000000000001000010001100000000000011110010000010101010000101000101100001010011101000000000000000000000000000 +40.9 0.021639 +58.5 0.001967 +113 0.018689 +113.6 0.031476 +117.2 0.011803 +131.9 60.212854 +138.2 0.023607 +156.9 0.44656 +173.7 14.482718 +174.1 100 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.88176799998678 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +72.7 0.045575 +73.8 0.030384 +85.2 0.030384 +85.8 0.030384 +102 4.01823 +123.9 0.015192 +127.9 9.661983 +146.1 100 + +# SampleName = 2-Guanidinobenzimidazole +# InChI = InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) +# InChIKey = JJWCTKUQWXYIIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.51928799999541 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000010000000001011110011000000000001000010001100000000000011110010000010101010000101000101100001010011101000000000000000000000000000 +41 1.529624 +41.9 0.03249 +58.9 0.003899 +102.3 0.007798 +115.4 0.010397 +129.9 0.007798 +131 0.131259 +132.1 100 +156.8 0.51594 +157.4 0.12996 +159.3 0.003899 +174.1 0.007798 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59 0.08488 +79.2 0.08488 +88.9 0.08119 +96.9 0.262022 +114.9 0.007381 +128.9 0.025833 +143.1 0.033214 +146.7 0.011071 +169 0.697494 +176.8 0.025833 +199.3 0.701185 +199.9 0.011071 +212.9 0.040595 +215.1 0.025833 +241.1 0.055357 +259.1 100 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.2 0.138801 +79 100 +97.2 3.495268 +124.7 0.100946 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.2 0.532675 +79 40.379369 +86.9 0.051968 +89.1 0.207873 +97 25.386514 +117.1 0.06496 +124.7 0.077952 +131 0.103937 +138.8 0.506691 +142.7 0.06496 +169.3 2.078732 +199.4 1.805898 +241.2 0.649604 +259.2 100 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -162.9771840000558 +# MSLevel = MS2 +# IonizedPrecursorMass = 361 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +45 100 +59.2 3.508772 +76.8 0.657895 +85.3 7.236842 +108.3 4.385965 +110.9 3.070175 +113.3 7.45614 +117.5 1.535088 +128.8 6.578947 +132.6 2.412281 +151 7.675439 +157.1 13.377193 +159.9 0.438596 +167 6.798246 +176.9 2.631579 +179.5 2.412281 +181.2 1.973684 +189.1 1.315789 +195.3 1.973684 +203.1 16.885965 +247.1 1.973684 +263.1 5.921053 + +# SampleName = O, O-Diethyl thiophosphate +# InChI = InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9) +# InChIKey = PKUWKAXTAVNIJR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.375841999997192 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000101000100000001000000101000000000001000100100101000000000101010100000001100000010110001010101100010000000000000000000000000000 +33 0.309133 +43.3 0.074941 +45.3 0.046838 +60.9 0.046838 +61.4 0.037471 +63 22.622951 +78.8 6.58548 +93.8 0.112412 +95.1 100 +96 2.126464 + +# SampleName = O, O-Diethyl thiophosphate +# InChI = InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9) +# InChIKey = PKUWKAXTAVNIJR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.375841999997192 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000101000100000001000000101000000000001000100100101000000000101010100000001100000010110001010101100010000000000000000000000000000 +58.8 0.030218 +61.2 0.051802 +63 0.034535 +70.9 0.025901 +78.8 0.37125 +81 0.012951 +84.7 0.017267 +86.9 0.030218 +94.1 0.112238 +95.1 100 +96.3 0.638895 +109 0.012951 +111.7 0.08202 +124.9 0.565508 +133.1 0.112238 +139.8 0.738183 +140.9 76.770991 +151.7 0.038852 +168.6 2.080725 +169.2 35.804015 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.88176799998678 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +42.3 17.241379 +56 10.344828 +59.4 12.068966 +71.2 10.344828 +73.7 20.689655 +82.3 12.068966 +102.1 100 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.200528000005306 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +72.1 0.048426 +81.2 0.040355 +92.6 0.242131 +108.3 0.145278 +110 0.137207 +136 0.839387 +137 1.25908 +154.2 100 + +# SampleName = P-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = FJKROLUGYXJWQN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +34.8 0.01431 +37 0.019079 +41.9 0.01431 +42.5 0.007155 +45.1 1.822084 +45.8 0.021464 +46.8 0.054853 +57 0.076318 +57.9 0.040544 +59.1 100 +59.9 0.47937 +61.3 0.202719 +65.7 0.016694 +71.4 0.016694 +72.9 0.071548 +75.1 0.601002 +77 0.753637 +79 1.576437 +81.3 0.016694 +85 0.031004 +87.1 0.166945 +88.8 0.038159 +92.1 0.035774 +93.1 31.254472 +94.4 0.00477 +97.1 0.457906 +99.4 0.102552 +100.8 0.195564 +128.8 0.104937 +130.5 0.00954 +137.1 4.040067 +138.9 0.035774 +158.9 0.007155 +195.4 0.042929 + +# SampleName = P-HYDROXYPHENYLACETIC ACID +# InChI = InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) +# InChIKey = XQXPVVBIMDBYFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000110000000001001100011000000100011010001010110101001111000000000000000000000000000 +58.8 100 +77 24.242424 +79.2 13.636364 +93 21.212121 +107.2 10.606061 + +# SampleName = 4-Hydroxyphenylpyruvic acid +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) +# InChIKey = KKADPXVIOXHVKN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000110000000001001100011000100110011010001010110101001111000000000000000000000000000 +59.4 0.089767 +89 0.243652 +91.1 0.089767 +96.9 2.09028 +101.1 0.218005 +104.7 0.359066 +106 0.564247 +107.1 34.957681 +114.7 0.089767 +117 0.487304 +118.4 0.128238 +119.7 0.243652 +120.9 0.384714 +151.5 1.205437 +179.2 100 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +45 0.120518 +58.9 0.843628 +79 41.548659 +85.4 0.241036 +87 0.391684 +89 1.657126 +94.5 0.090389 +96.9 46.007834 +113.5 0.301296 +128.8 0.391684 +130.7 0.150648 +132.3 0.120518 +139.1 20.39771 +146.4 0.060259 +150.7 0.542332 +169.3 1.144923 +176.8 0.210907 +181.3 0.66285 +199.4 3.736065 +205.1 0.271166 +206.5 1.265441 +222.9 0.542332 +241.2 47.393793 +259.1 100 + +# SampleName = P-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = FJKROLUGYXJWQN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +34.8 0.009587 +45.2 2.54542 +47.2 0.10546 +57 0.129428 +59.1 100 +60.2 0.781362 +61.2 0.091079 +65.2 0.349935 +70.9 0.057524 +73.2 0.100666 +74.9 0.488951 +77.1 0.182158 +79 2.962466 +87.2 0.033555 +93.1 29.993768 +97 0.354729 +100.9 0.023968 +109.1 0.019175 +137.5 0.038349 + +# SampleName = Glyceric acid +# InChI = InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 +# InChIKey = RBNPOMFGQQGHHO-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011000000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +41 11.594203 +43.1 37.198068 +45.1 74.879227 +47.1 7.246377 +57.1 100 +59.2 81.642512 +72.7 10.144928 +75.1 34.299517 +105.1 15.458937 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.85059200000433 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +40.2 0.437828 +41.1 14.886165 +41.7 0.175131 +54.4 0.350263 +55.8 0.175131 +58.3 1.050788 +73.6 0.437828 +79.3 0.262697 +80.8 1.576182 +83.2 59.457093 +84.2 7.443082 +102.2 100 +104.1 0.437828 +143.9 0.61296 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21611599998232 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +40.9 3.333333 +58.1 38.333333 +58.7 6.666667 +74.1 100 + +# SampleName = 3,4,5-TRIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) +# InChIKey = LNTHITQWFMADLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247291999993195 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +41.1 6.721311 +42.9 2.131148 +44.9 1.47541 +51.1 31.47541 +53.2 7.213115 +54.8 0.983607 +63.1 1.639344 +67.1 12.131148 +69.2 31.47541 +79.3 100 +80.1 3.442623 +81 8.52459 +83.4 2.622951 +94.7 5.901639 +97.2 11.967213 +107.2 5.409836 +108 6.065574 +123.2 10.983607 +124 38.360656 +125.1 33.934426 + +# SampleName = P-HYDROXYPHENYLACETIC ACID +# InChI = InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) +# InChIKey = XQXPVVBIMDBYFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000110000000001001100011000000100011010001010110101001111000000000000000000000000000 +59.2 50.497866 +76.9 0.711238 +79.1 7.396871 +92.2 2.702703 +93 0.853485 +105.1 5.12091 +106.2 2.133713 +107 100 +107.8 0.284495 +136 13.513514 +151.1 14.651494 + +# SampleName = P-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = FJKROLUGYXJWQN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +32.1 0.309598 +39.2 0.866873 +41.2 1.362229 +45.1 8.482972 +48.9 0.371517 +58.2 0.804954 +59.1 100 +60 1.486068 +65 8.73065 +67.7 0.557276 +75 2.600619 +78.3 0.371517 +78.9 18.452012 +93.1 35.727554 + +# SampleName = 4-Hydroxyphenylpyruvic acid +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) +# InChIKey = KKADPXVIOXHVKN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000110000000001001100011000100110011010001010110101001111000000000000000000000000000 +58.8 4.056437 +73 1.058201 +89.5 2.998236 +91.7 2.998236 +92.4 2.292769 +97.1 45.326279 +101.1 3.174603 +105.2 6.349206 +106 2.645503 +107.2 100 +114.6 1.410935 +117.3 2.116402 +118.7 1.234568 +119.8 9.876543 +120.4 4.056437 +132.6 0.529101 +134.8 16.402116 +135.8 3.174603 +151 1.940035 +177 0.705467 +178.9 25.396825 + +# SampleName = P-HYDROXYPHENYLACETIC ACID +# InChI = InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) +# InChIKey = XQXPVVBIMDBYFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000110000000001001100011000000100011010001010110101001111000000000000000000000000000 +59.1 100 +77 7.391304 +79.1 38.26087 +92 13.478261 +92.9 7.391304 +104.9 15.217391 +106.6 4.347826 +107.3 33.913043 +107.8 6.521739 +136.1 5.652174 + +# SampleName = 4-Hydroxyphenylpyruvic acid +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) +# InChIKey = KKADPXVIOXHVKN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000110000000001001100011000100110011010001010110101001111000000000000000000000000000 +57.2 4.285714 +59 17.142857 +73 10 +79.3 2.857143 +88.8 3.571429 +92.1 63.571429 +93 4.285714 +94.1 3.571429 +97.2 100 +104.9 7.857143 +107.2 5.714286 +118.8 5 +119.9 13.571429 +120.3 5 +133.7 17.142857 +134.8 28.571429 +151.3 10 +164.1 7.142857 +178.9 5.714286 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.96437200000287 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +35.3 1.296456 +66.8 0.259291 +97.1 1.296456 +101.8 9.248055 +107.7 2.420052 +110 43.474503 +113 0.172861 +136.6 0.605013 +141.1 3.889369 +150.1 1.123596 +154 86.343993 +167 0.172861 +177.3 13.915298 +195.6 6.395851 +203 0.864304 +206.4 22.990493 +221.4 2.592913 +223.2 3.716508 +239.2 100 + +# SampleName = 2,4-Dichlorobenzoate +# InChI = InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) +# InChIKey = ATCRIUVQKHMXSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 48.44127199999093 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +45.1 1.962533 +58.8 6.422837 +72.4 0.089206 +96.6 0.847458 +98.7 0.178412 +128.8 21.231044 +143.3 7.49331 +145 92.595897 +153.3 0.669045 +156.2 0.490633 +157.1 0.401427 +158.6 0.223015 +189 100 + +# SampleName = 4-Hydroxyphenylpyruvic acid +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) +# InChIKey = KKADPXVIOXHVKN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000110000000001001100011000100110011010001010110101001111000000000000000000000000000 +59.4 20 +78.6 28.571429 +80.3 100 +92.1 85.714286 +97.2 68.571429 + +# SampleName = Fructose 2,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 +# InChIKey = YXWOAJXNVLXPMU-ZXXMMSQZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.22685199999296 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001000100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +59.1 11.170213 +66.7 1.06383 +74.1 3.723404 +79.1 14.893617 +97 100 +99 7.446809 +117.9 17.553191 +136.9 3.723404 +138.7 3.191489 +141.4 3.191489 +151.1 3.723404 +155.1 2.659574 +158.1 18.617021 +158.8 10.106383 +161 9.574468 +163.7 1.595745 +177.1 19.680851 +180.9 4.255319 +197.1 36.170213 +207.1 1.06383 +223 7.978723 +241.1 46.808511 +256.8 2.659574 +339.3 4.787234 + +# SampleName = 3,4,5-TRIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) +# InChIKey = LNTHITQWFMADLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247291999993195 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +52.9 0.179856 +59.3 0.044964 +62.8 0.11241 +68.9 0.460881 +79.3 1.405126 +81.2 2.338129 +83.4 0.146133 +87 0.146133 +95 0.191097 +97.3 2.293165 +107 1.303957 +109.3 0.067446 +112.4 0.067446 +122.8 0.11241 +123.6 0.33723 +125 100 +126.5 0.078687 +138.8 0.033723 +141.3 0.146133 +151.4 0.067446 +167.5 0.056205 +169.1 31.013939 + +# SampleName = N-Glycolylneuraminate +# InChI = InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 +# InChIKey = FDJKUWYYUZCUJX-AJKRCSPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.61980800002812 +# MSLevel = MS2 +# IonizedPrecursorMass = 324 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000010000111100001010001001100011100011110010010001011111111010111000000000000000000000000000 +87.3 0.288547 +109.6 0.010493 +113.7 0.010493 +116.2 1.484707 +119.5 0.062956 +141.3 0.073448 +156.9 0.09968 +157.5 0.036724 +166.2 0.052463 +167.9 0.010493 +175.9 0.146897 +186.1 0.771208 +205.9 0.015739 +218.1 0.183621 +228.9 0.031478 +229.8 0.041971 +236 6.059493 +255.5 0.026232 +263.8 0.031478 +288.1 0.104926 +288.6 0.026232 +306.3 0.493154 +306.7 0.524631 +324.5 100 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59 0.387865 +73 0.041557 +78.9 100 +84.8 0.055409 +86.7 0.110819 +89 0.18008 +97 21.554232 +100.9 0.041557 +125 0.706469 +126.5 0.110819 +138.9 0.526389 +151 0.138523 +169.1 0.692617 +199.4 0.734174 +259 1.939327 + +# SampleName = 2-Guanidinobenzimidazole +# InChI = InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) +# InChIKey = JJWCTKUQWXYIIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.51928799999541 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000010000000001011110011000000000001000010001100000000000011110010000010101010000101000101100001010011101000000000000000000000000000 +26 0.037592 +41.1 4.266717 +42.2 0.075184 +65.6 0.014097 +89.9 0.028194 +104.9 0.042291 +115.2 0.075184 +130.4 0.056388 +130.9 0.798835 +132.1 100 +157 0.281942 + +# SampleName = 2-Furoate +# InChI = InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) +# InChIKey = SMNDYUVBFMFKNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010000000000001000000000000000000000000001001000000000010100001010001010100101001011000000000000000000000000000 +39.1 2.087287 +41.2 29.791271 +42.2 6.641366 +49.1 100 +55.3 1.897533 +65 12.523719 +67 72.485769 +80 1.328273 + +# SampleName = 2-Deoxyribose 1-phosphate +# InChI = InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1 +# InChIKey = KBDKAJNTYKVSEK-VPENINKCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000110000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +65.3 0.312989 +78.9 100 +85.2 0.312989 +92.9 0.704225 +97.2 3.442879 +128.9 0.469484 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -396.50990399991315 +# MSLevel = MS2 +# IonizedPrecursorMass = 821 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +96.6 0.227964 +118.7 1.06383 +213.2 1.823708 +264.3 0.531915 +366.8 0.303951 +656.1 0.303951 +821.7 100 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -193.94296400002986 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +41.2 27.777778 +41.8 14.444444 +43.3 35.555556 +58.4 11.111111 +73.1 6.666667 +82.6 8.888889 +85 16.666667 +87.1 100 +99.9 10 +112.3 35.555556 +113.9 53.333333 +126.3 5.555556 +128 7.777778 +129.5 8.888889 +152.8 5.555556 +155.9 8.888889 +165 5.555556 +168 37.777778 +169.1 20 +181.8 3.333333 +185.1 74.444444 + +# SampleName = Ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = WQXNXVUDBPYKBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.9515600000068 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +59.2 100 + +# SampleName = 4-Hydroxyphenylpyruvic acid +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) +# InChIKey = KKADPXVIOXHVKN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000110000000001001100011000100110011010001010110101001111000000000000000000000000000 +58.8 22.48062 +78.8 12.403101 +80 14.728682 +89.5 4.651163 +92 46.511628 +93.2 4.651163 +97 100 +105 2.325581 +117.1 3.875969 +134.1 13.953488 +135 13.178295 + +# SampleName = Gluconate +# InChI = InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 +# InChIKey = RGHNJXZEOKUKBD-SQOUGZDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.02672399999619 +# MSLevel = MS2 +# IonizedPrecursorMass = 195 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +59.3 0.050923 +74.4 0.057288 +99.1 0.108211 +111.3 0.070019 +113.5 0.146404 +128.9 1.718651 +132.9 0.08275 +135 0.203692 +141.3 0.050923 +151.1 0.60471 +159 0.241884 +177 0.719287 +193.5 0.019096 +195.2 100 + +# SampleName = Glucose +# InChI = InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = WQZGKKKJIJFFOK-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000000001001100011000011110010010001011010101000111000000000000000000000000000 +41.2 3.658537 +43.2 3.832753 +45 1.916376 +55 2.61324 +57.2 8.188153 +59.1 100 +71 21.777003 +78.8 5.226481 +84.9 1.567944 +92.1 0.87108 +97.2 8.536585 + +# SampleName = META-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = MXNBDFWNYRNIBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +75.1 3.066613 +78.9 1.198213 +93.8 0.07108 +95.1 100 +111.5 0.050772 +139.3 6.478473 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.66701999998577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +68.5 0.496894 +91.7 1.863354 +94 100 +107.8 12.298137 +109.9 1.490683 +120 1.987578 +122.3 0.869565 +123.3 3.726708 +136.2 0.745342 +137.1 40.372671 +138.1 30.931677 + +# SampleName = Gibberellate +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22) +# InChIKey = IXORZMNAPKEEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -134.36242400001674 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +46 0.10797 +58.8 0.157048 +71 0.745976 +83.2 2.502945 +134.1 0.157048 +135.4 0.078524 +140.6 0.10797 +143.3 21.113074 +155.1 0.157048 +157.4 0.157048 +161.2 0.785238 +173.4 0.058893 +181.9 0.049077 +183 0.30428 +185.5 0.245387 +195.2 0.068708 +197 0.490773 +201.1 0.392619 +202.8 0.029446 +211.3 0.078524 +213.2 0.73616 +215.7 0.157048 +221.3 9.462112 +224.1 0.029446 +225.1 0.402434 +227.1 1.118963 +237.5 0.402434 +239.3 100 +241.5 0.088339 +242.7 0.039262 +251.3 0.117786 +255 0.30428 +255.5 0.206125 +257.3 2.012171 +263.4 0.058893 +264.9 0.019631 +271.6 0.638005 +273.5 3.347075 +283.3 13.142913 +285.7 0.078524 +299.4 0.559482 +301.8 4.711425 +327.3 0.451512 +345.4 76.953278 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -12.473463999995715 +# MSLevel = MS2 +# IonizedPrecursorMass = 108 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +64 100 + +# SampleName = HEPTANOIC ACID +# InChI = InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) +# InChIKey = MNWFXJYAOYHMED-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -92.10368800000879 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +81.1 100 + +# SampleName = o-Hydroxyhippurate +# InChI = InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) +# InChIKey = ONJSZLXSECQROL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.8817680000152 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001000000000011010010100100010000010110001010001001100011000001110011010001011111111011111000000000000000000000000000 +59 0.208438 +60.1 0.058363 +93.3 0.075038 +100 0.1334 +119.6 0.075038 +136.8 0.091713 +140.7 0.10005 +150 5.219276 +194.3 100 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -332.33395199999904 +# MSLevel = MS2 +# IonizedPrecursorMass = 469 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +99.3 1.714286 +259.1 2.571429 +303.2 0.857143 +356.9 0.857143 +369.4 5.428571 +371.5 3.428571 +469.7 100 + +# SampleName = 2-Guanidinobenzimidazole +# InChI = InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) +# InChIKey = JJWCTKUQWXYIIU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.51928799999541 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000010000000001011110011000000000001000010001100000000000011110010000010101010000101000101100001010011101000000000000000000000000000 +26.1 0.908732 +40.5 0.829712 +41.2 26.2742 +65.8 0.395101 +115.4 0.474121 +131 8.218096 +131.9 100 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.200528000005306 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +40.2 9.243697 +44.9 4.201681 +65.3 11.764706 +65.8 17.647059 +66.9 100 +80.2 21.848739 +81.4 12.605042 +93.2 62.184874 + +# SampleName = Homoarginine +# InChI = InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 +# InChIKey = QUOGESRFPZDMMT-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.0497519999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001001010000001100100001100101111111010010000000000000000000000000000 +41.1 0.322754 +58.9 0.134481 +73.2 0.080689 +86.9 0.268962 +103.2 0.188273 +111 0.699301 +112.8 0.053792 +114.7 0.080689 +125 0.91447 +126 0.672405 +126.9 1.12964 +128.1 6.213018 +142.7 0.080689 +144.6 10.247445 +145.2 100 +151.2 4.895105 +151.9 0.107585 +170.1 22.727273 +187.3 18.208714 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +34.7 0.069509 +58.5 0.046339 +71 0.471115 +88.2 22.026568 +93.2 0.200803 +115.3 0.139018 +115.7 0.146741 +146.2 5.437133 +150.1 1.251158 +151 0.054062 +162.1 0.185357 +168 0.038616 +172.6 0.046339 +186.4 0.077232 +218.3 100 +220.9 0.038616 +254.1 5.367624 + +# SampleName = 3-(4-HYDROXYPHENYL)PROPIONIC ACID +# InChI = InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) +# InChIKey = NMHMNPHRMNGLLB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000110000100001001100011000000100011011001010110101001111000000000000000000000000000 +34.9 3.047619 +44.7 0.761905 +58.8 27.238095 +72.8 2.857143 +78.9 0.571429 +93.1 35.047619 +96.9 1.904762 +98.9 3.428571 +119 4.761905 +121.2 45.52381 +148.9 15.809524 +150.2 6.095238 +165.3 100 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +35.1 2.54833 +41.9 1.493849 +44.1 21.792619 +59.1 3.602812 +64.9 1.493849 +66.1 0.615114 +71.1 100 +72 4.481547 +73 0.439367 +77.9 0.615114 +79.8 0.26362 +88.2 43.936731 +90.3 0.439367 +92 3.251318 +92.5 0.790861 +98 0.615114 +99 24.956063 +107.9 2.28471 +114.1 0.615114 +116.1 3.339192 +119 1.405975 +126 0.26362 +133 5.096661 +146.3 5.975395 + +# SampleName = 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID +# InChI = InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H +# InChIKey = KSEBMYQBYZTDHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +59.1 6.345733 +89 7.877462 +92.1 0.273523 +95.3 2.407002 +97 8.150985 +105.9 3.665208 +108.2 0.164114 +117.2 7.056893 +118.1 0.437637 +133 7.658643 +133.8 100 +145.7 0.273523 +178 3.008753 + +# SampleName = Homoarginine +# InChI = InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 +# InChIKey = QUOGESRFPZDMMT-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.0497519999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001001010000001100100001100101111111010010000000000000000000000000000 +59.1 0.091855 +104.7 0.045928 +126.9 1.117575 +128.4 0.076546 +142.9 0.168402 +145.1 5.49602 +151.2 4.07226 +170.2 2.020821 +187.3 100 + +# SampleName = 3-(4-HYDROXYPHENYL)PROPIONIC ACID +# InChI = InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) +# InChIKey = NMHMNPHRMNGLLB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000110000100001001100011000000100011011001010110101001111000000000000000000000000000 +59.6 22.857143 +74.7 100 +92.4 14.285714 + +# SampleName = 2-Hydroxyhexanoate +# InChI = InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9) +# InChIKey = NYHNVHGFPZAZGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824400001274 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000101110100001001000011000000100000011000010110101100010000000000000000000000000000 +58.7 0.00451 +83.4 0.011275 +85.2 3.205475 +99 0.065395 +100.8 0.209715 +112.9 0.158977 +128.9 0.116132 +130.4 1.233482 +131 100 +148.8 0.011275 + +# SampleName = 10-Hydroxydecanoate +# InChI = InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) +# InChIKey = YJCJVMMDTBEITC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -133.96850000000882 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +113 0.104275 +127.2 0.208551 +143.4 0.139034 +159 0.104275 +187.3 100 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.1 0.212102 +78.9 100 +86.9 0.124766 +92.7 0.03743 +97.1 8.608858 +124.8 0.561447 + +# SampleName = 10-Hydroxydecanoate +# InChI = InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) +# InChIKey = YJCJVMMDTBEITC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -133.96850000000882 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +111.2 0.681115 +124.7 0.495356 +141.1 5.944272 +169 3.095975 +185.2 1.30031 +187.3 100 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -301.7620960000613 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +404.5 0.124727 +464.8 100 + +# SampleName = Homoarginine +# InChI = InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 +# InChIKey = QUOGESRFPZDMMT-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.0497519999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001001010000001100100001100101111111010010000000000000000000000000000 +41.1 3.75 +57.9 0.882353 +71.3 0.220588 +72.1 0.441176 +96.8 1.911765 +99.4 1.397059 +126 2.132353 +126.3 1.985294 +128.1 7.647059 +145.2 100 +151.1 2.794118 +169.9 1.691176 +187.2 0.441176 + +# SampleName = Homocystine +# InChI = InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) +# InChIKey = ZTVZLYBCZNMWCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -47.87299200000916 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101100010000000010000001100000100011101011010000101110100011100101111111010010000000000000000000000000000 +45.2 2.631579 +59.3 37.894737 +59.5 2.105263 +71.1 17.894737 +71.8 78.421053 +72.5 8.947368 +78.8 12.631579 +85 3.157895 +87.9 28.947368 +92.7 8.947368 +96.7 11.052632 +102.8 4.210526 +115.2 100 +128.8 4.736842 +132 37.368421 +133.8 21.578947 +137.3 3.157895 +142.7 4.210526 +150.8 4.736842 +165 2.105263 +205.6 14.210526 +207.6 38.947368 +221.2 2.631579 + +# SampleName = 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID +# InChI = InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H +# InChIKey = KSEBMYQBYZTDHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +59.1 4.832714 +72.7 0.049566 +86.8 0.272615 +89.2 0.297398 +95.3 1.486989 +97.2 4.659232 +106.1 0.198265 +106.8 0.223048 +111.3 0.297398 +117.1 5.923172 +117.5 1.016109 +118.1 0.148699 +133.9 100 +135.1 0.123916 +146 1.363073 +149.3 12.094176 +178.4 22.874845 +193.1 13.457249 + +# SampleName = cis-4-Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 +# InChIKey = PMMYEEVYMWASQN-QWWZWVQMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +57.3 0.180072 +58.2 0.240096 +65.8 0.740296 +68 1.680672 +71 1.240496 +72.9 1.520608 +82.5 1.060424 +84.2 8.763505 +86.1 0.280112 +99 0.220088 +110.1 0.080032 +112.2 7.222889 +128 1.180472 +128.8 0.080032 +129.9 100 + +# SampleName = 10-Hydroxydecanoate +# InChI = InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) +# InChIKey = YJCJVMMDTBEITC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -133.96850000000882 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +57.2 5 +141.1 73.75 +169.3 11.25 +187.2 100 + +# SampleName = 4-Hydroxy-3-methoxymandelate +# InChI = InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/f/h12H +# InChIKey = CGQCWMIAEPEHNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +59.2 0.45739 +69.4 0.144439 +70.7 0.192585 +87.7 0.07222 +98.8 0.144439 +114.8 1.299952 +120.8 0.385171 +124.8 0.288878 +136.2 0.866635 +137.3 58.040443 +138 100 +151.1 1.348098 +152.9 2.262879 +196.7 1.58883 +197.2 26.649013 + +# SampleName = 4-Hydroxymandelate +# InChI = InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1 +# InChIKey = YHXHKYRQLYQUIH-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +79 6.748466 +83.4 17.791411 +92.3 2.453988 +102.9 3.067485 +104.6 1.840491 +121.2 20.858896 +123.2 51.533742 +151 4.907975 +167 100 + +# SampleName = P-HYDROXYPHENYLACETIC ACID +# InChI = InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) +# InChIKey = XQXPVVBIMDBYFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000110000000001001100011000000100011010001010110101001111000000000000000000000000000 +59.1 14.832536 +80.9 0.095694 +91.7 0.15949 +92.8 0.542265 +95.2 0.15949 +106.1 1.052632 +107.2 59.106858 +108.1 0.15949 +114.7 0.127592 +119.8 0.318979 +121.2 0.92504 +135.6 0.382775 +136.1 0.191388 +151.2 100 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.96437200000287 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +35.2 0.577201 +67 0.649351 +71.9 0.4329 +80.1 0.649351 +80.9 5.266955 +84.6 1.948052 +93.1 5.050505 +96.8 0.4329 +100.8 3.679654 +101.9 3.174603 +108 4.256854 +110.3 100 +115.4 0.505051 +136.2 2.164502 +137.3 6.493506 +140.8 8.225108 +154.1 41.630592 +177.1 2.092352 +178.8 0.36075 +195.3 0.577201 +205.4 0.721501 +206.4 15.295815 +239 0.649351 + +# SampleName = P-HYDROXYPHENYLACETIC ACID +# InChI = InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) +# InChIKey = XQXPVVBIMDBYFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000110000000001001100011000000100011010001010110101001111000000000000000000000000000 +59 100 +92.3 25 + +# SampleName = Fructose 2,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 +# InChIKey = YXWOAJXNVLXPMU-ZXXMMSQZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.22685199999296 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001000100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +42.4 1.086957 +59 9.782609 +71.6 2.173913 +78.9 100 +81 2.717391 +84.6 1.630435 +92.6 4.347826 +96.9 66.847826 +98.7 11.413043 +115.2 2.717391 +118.1 13.043478 +118.6 3.804348 +159.1 8.695652 +160.8 4.347826 + +# SampleName = Fructose 2,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 +# InChIKey = YXWOAJXNVLXPMU-ZXXMMSQZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.22685199999296 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001000100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +59.3 7.423581 +60.9 1.310044 +78.6 1.310044 +92.6 3.930131 +97.1 29.694323 +117 3.056769 +140.9 7.423581 +157.8 17.467249 +163.5 1.746725 +174.8 6.9869 +177 11.790393 +191.8 2.183406 +197.2 23.144105 +204.8 2.620087 +207.1 4.803493 +219.5 11.353712 +223 6.9869 +241.2 70.742358 +257.3 32.31441 +271.5 4.803493 +279 6.550218 +281 3.056769 +293.1 6.113537 +321.5 8.296943 +339.4 100 + +# SampleName = N-BENZOYL(D5) GLYCINE +# InChI = InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +# InChIKey = QIAFMBKCNZACKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714800001223 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001010010000100010000010100001010001001000011000001100001010001001111111011111000000000000000000000000000 +26 0.390625 +42 0.260417 +45 1.085069 +46.1 2.994792 +56 4.774306 +59.1 37.803819 +60.2 13.498264 +61 0.911458 +62.1 0.434028 +73.8 0.390625 +77.2 100 +85.5 0.651042 +88.2 3.732639 +89.3 0.954861 +102.3 1.822917 +104.1 1.953125 +105 0.520833 +107.1 0.303819 +116.1 6.857639 +117.3 0.173611 +118.5 1.779514 +120.1 0.260417 +131.3 0.434028 +132 12.890625 +134 17.100694 +134.4 4.253472 +142.7 0.173611 +144.9 0.217014 +159.8 0.173611 +178.2 0.954861 + +# SampleName = 3-Hydroxy-3-Methylglutaric acid +# InChI = InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = NPOAOTPXWNWTSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010100000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +41.2 26.182432 +57.2 100 +59.3 6.587838 +81 6.25 +82.8 1.013514 + +# SampleName = 4-HYDROXY-3-METHOXYPHENYLACETIC ACID (2,5,6-D3,ALPHA,ALPHA-D2) +# InChI = InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) +# InChIKey = QRMZSPFSDQBLIX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000010000000110000000001001100011000000110011010001010110101101111000000000000000000000000000 +44.7 0.53554 +49.2 3.846154 +59.1 12.804284 +66.9 1.314508 +72.8 0.53554 +77 0.584226 +78.9 0.292113 +85 0.292113 +89.2 0.632911 +91.4 0.097371 +93.4 0.292113 +99.2 1.801363 +105.1 1.314508 +107.2 0.827653 +108.8 0.389484 +111 0.389484 +119.1 0.53554 +120.7 1.655307 +122.1 37.682571 +136 1.022395 +137.1 100 +166.3 0.438169 +181.1 24.926972 + +# SampleName = Homogenentisic acid +# InChI = InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) +# InChIKey = IGMNYECMUMZDDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000000001001100011000000110011010001010110101001111000000000000000000000000000 +78.6 0.108807 +102 0.047603 +107.9 0.136008 +121.9 0.374022 +123.1 48.50731 +148.8 0.054403 +151.8 0.564434 +165.8 0.027202 +167.2 100 + +# SampleName = N-Ethylglutamine +# InChI = InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +# InChIKey = DATAGRPVKZEWHA-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16630799997938 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011101001110011001011011000001100100011100101111111110010000000000000000000000000000 +57.3 0.19674 +59.1 0.365374 +71.8 0.309162 +74 6.183249 +82.1 4.721754 +84.3 18.015739 +84.8 0.505902 +86.1 4.55312 +91.1 0.281057 +97.4 0.140528 +97.9 0.899382 +99.2 4.215852 +100.1 1.068016 +100.7 0.84317 +101.4 0.140528 +109.1 0.421585 +110 0.421585 +111 0.421585 +112 3.738055 +125.1 1.742552 +126 1.43339 +126.9 17.397414 +128 17.650365 +129.2 11.888702 +137.6 0.365374 +152.8 0.365374 +155.2 100 +173.3 41.48398 + +# SampleName = Homogenentisic acid +# InChI = InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) +# InChIKey = IGMNYECMUMZDDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000000001001100011000000110011010001010110101001111000000000000000000000000000 +59.2 0.053022 +78.9 0.172322 +83.2 0.125928 +95.1 0.053022 +101.2 0.033139 +102 0.159067 +108 5.076882 +120.9 0.092789 +122.3 12.155355 +123.1 100 +124.1 0.205461 +150.8 0.039767 +152.1 1.120095 +167.4 1.299046 + +# SampleName = 6-Hydroxyhexanoate +# InChI = InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9) +# InChIKey = IWHLYPDWHHPVAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824400001274 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +26.7 0.007159 +35.3 0.014318 +36.7 0.003068 +45 1.137235 +55.2 0.01125 +59.1 100 +60.2 0.129882 +64.8 0.003068 +69 0.113519 +70.8 0.196357 +75.2 0.006136 +77 0.316012 +83.3 0.055225 +85.3 2.409466 +87.3 0.082838 +95.1 0.044999 +98.9 0.016363 +100.9 0.137041 +111.3 0.007159 +113.1 0.080793 +129 0.105337 +131.2 1.257913 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -301.7620960000613 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +464.8 100 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -332.33395199999904 +# MSLevel = MS2 +# IonizedPrecursorMass = 469 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +78.6 2.150538 +96.8 19.354839 +98.8 17.204301 +425.5 21.505376 +469.7 100 + +# SampleName = 2-Deoxyribose 1-phosphate +# InChI = InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1 +# InChIKey = KBDKAJNTYKVSEK-VPENINKCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000110000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +58.8 1.084431 +78.9 100 +93.1 4.105345 +95.4 0.387297 +97.1 9.140201 +125.2 0.232378 +129.2 2.865995 +130.9 1.549187 +141.4 0.309837 +149.6 0.697134 +155.1 1.006971 +169.5 1.239349 +176.9 0.464756 +195.4 0.697134 +213.3 45.158792 + +# SampleName = 2-Deoxyribose 1-phosphate +# InChI = InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1 +# InChIKey = KBDKAJNTYKVSEK-VPENINKCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -16.963322000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000110000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +59 1.003584 +64.7 0.286738 +78.9 100 +85 0.573477 +92.8 2.724014 +95.4 0.358423 +97.1 8.172043 +112.9 0.215054 +129.3 1.792115 +141.8 0.501792 +213.2 2.437276 + +# SampleName = 3,4,5-TRIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) +# InChIKey = LNTHITQWFMADLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247291999993195 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +41.2 29.608939 +51.3 85.47486 +55.3 6.703911 +57.5 3.351955 +67 63.687151 +68.8 26.256983 +79 100 +81.3 3.910615 +95.2 41.340782 +97.1 3.910615 +107.7 2.793296 +123.1 22.905028 +124.2 32.960894 + +# SampleName = Etidronate +# InChI = InChI=1/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H +# InChIKey = DBVJJBKOTRCVKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 32.750144000004866 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000010000000000001000100000100000000000101000110000100110000010100000000101100010000000000000000000000000000 +51.3 2.428256 +52.9 0.883002 +59 4.856512 +62.9 100 +67 0.883002 +69.3 1.324503 +79.1 36.644592 +80 3.532009 +80.7 22.295806 +123.1 1.766004 +124.1 3.97351 +124.8 1.986755 +132.8 4.415011 +189.3 12.803532 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21611599998232 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +55.4 1.644737 +58.3 36.184211 +59.2 4.605263 +73.9 100 +85.3 15.460526 +87.2 22.697368 +131 1.315789 + +# SampleName = 2-Furoate +# InChI = InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) +# InChIKey = SMNDYUVBFMFKNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010000000000001000000000000000000000000001001000000000010100001010001010100101001011000000000000000000000000000 +38.9 0.162232 +40.9 1.55743 +42.1 0.778715 +45.8 0.129786 +48.9 1.460091 +54.7 0.064893 +64.7 0.04867 +67.1 100 +80.7 0.227125 +81.2 0.210902 +82.9 0.859831 +109.5 0.081116 +111.1 5.77547 + +# SampleName = 5-Hydroxylysine +# InChI = InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1 +# InChIKey = YSMODUONRAFBET-AKGZTFGVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.1663080000078 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +44.7 100 +79 83.333333 + +# SampleName = 5-Hydroxylysine +# InChI = InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1 +# InChIKey = YSMODUONRAFBET-AKGZTFGVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.1663080000078 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +59 0.164394 +74.7 0.038681 +89 0.029011 +97.2 0.502853 +99.9 0.067692 +101.1 3.626342 +113.4 0.058021 +114.9 0.502853 +117 0.087032 +124.6 0.261097 +128.9 0.038681 +132.8 0.01934 +140.8 0.067692 +143.3 0.957354 +158.8 0.106373 +159.3 0.038681 +161.1 100 + +# SampleName = 6-Hydroxyhexanoate +# InChI = InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9) +# InChIKey = IWHLYPDWHHPVAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824400001274 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +32.4 0.049913 +40.9 0.049913 +45 2.327177 +57 0.031195 +59.1 100 +60.1 0.299476 +60.5 0.031195 +69.2 0.118543 +76.4 0.031195 +81.4 0.06863 +83.5 0.162216 +84.9 0.074869 +99.6 0.049913 +100.2 0.081108 +100.8 0.043674 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -396.50990399991315 +# MSLevel = MS2 +# IonizedPrecursorMass = 821 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +92.8 0.195695 +118.9 2.837573 +154.4 0.293542 +164.3 0.195695 +193.3 0.587084 +209.2 0.684932 +213.5 0.684932 +221.9 0.293542 +286.9 0.195695 +351.3 3.913894 +366.8 0.391389 +489.3 0.489237 +640.8 0.195695 +684 0.391389 +821.7 100 + +# SampleName = 6-Hydroxyhexanoate +# InChI = InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9) +# InChIKey = IWHLYPDWHHPVAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824400001274 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +32.9 0.057654 +35.2 0.144134 +45.2 5.794177 +55.5 0.172961 +59.3 100 +59.9 0.490055 +76.5 0.115307 +100 0.403575 + +# SampleName = 5-Hydroxylysine +# InChI = InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1 +# InChIKey = YSMODUONRAFBET-AKGZTFGVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.1663080000078 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +44.9 12.765957 +54.5 5.319149 +57.8 10.638298 +58.2 26.595745 +64.9 5.319149 +67.7 2.12766 +70.1 8.510638 +71.9 11.702128 +74.2 51.06383 +80.3 6.382979 +81.7 11.702128 +84.2 30.851064 +85.2 15.957447 +86.2 10.638298 +97.1 56.382979 +98.1 11.702128 +101.4 35.106383 +101.8 45.744681 +107.8 4.255319 +112.3 8.510638 +113.3 5.319149 +114.5 12.765957 +115.3 100 +124.9 15.957447 +126 10.638298 +141 35.106383 +142.9 44.680851 +159.1 7.446809 +161.2 67.021277 + +# SampleName = N-BENZOYL(D5) GLYCINE +# InChI = InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +# InChIKey = QIAFMBKCNZACKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714800001223 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001010010000100010000010100001010001001000011000001100001010001001111111011111000000000000000000000000000 +45 0.196716 +46.1 0.635545 +50 0.045396 +56.2 1.505637 +59.1 9.003556 +59.9 3.071801 +61.3 0.083226 +70.9 0.090792 +72.9 0.045396 +74.8 0.052962 +77.2 20.4585 +80.3 0.03783 +87.1 0.083226 +88.3 0.885224 +89.1 0.272376 +92.3 0.900356 +94.8 0.015132 +96.8 0.03783 +99.1 0.052962 +101.9 0.07566 +104.4 0.431263 +106 0.068094 +107.4 0.181584 +114.9 0.083226 +116.2 3.783007 +117 0.158886 +118.1 0.824695 +120.2 0.03783 +127.4 0.03783 +130.2 0.03783 +132.1 2.897783 +132.3 0.809563 +133.6 11.15987 +134 100 +142.4 0.045396 +144.2 0.068094 +145.2 0.105924 +146.4 0.07566 +148.4 0.15132 +159.9 0.605281 +178.4 45.91057 + +# SampleName = Ethanolamine phosphate +# InChI = InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) +# InChIKey = SUHOOTKUPISOBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.818365999999969 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000101000001100010000101010100101100000100010101000111000001110000011100101011111010010000000000000000000000000000 +63.4 0.076017 +79.1 100 +110.4 0.095021 + +# SampleName = Galacturonate 1-phosphate +# InChI = InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1 +# InChIKey = AIQDYKMWENWVQJ-DTEWXJGMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.7071820000182925 +# MSLevel = MS2 +# IonizedPrecursorMass = 273 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000010000000010001000100000100000000001101100110000110110010010101010100101000111000000000000000000000000000 +44.7 0.218745 +56.8 0.067306 +59.1 2.641763 +70.9 0.38701 +72.9 0.38701 +79.1 11.643951 +82.8 0.151439 +85.2 4.49268 +87.1 0.706714 +95.4 0.858152 +96.4 1.060071 +97 100 +99.3 0.286051 +101.4 0.067306 +103 1.060071 +111.1 0.100959 +113.3 6.225812 +114.8 0.420663 +124.9 0.252398 +128.7 0.454316 +135.7 0.05048 +144.7 0.100959 +157.3 0.252398 +175 1.968703 +213.3 0.353357 +226.8 0.05048 +272.9 0.05048 + +# SampleName = Ethanolamine phosphate +# InChI = InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) +# InChIKey = SUHOOTKUPISOBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.818365999999969 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000101000001100010000101010100101100000100010101000111000001110000011100101011111010010000000000000000000000000000 +78.1 0.07261 +78.9 24.534086 +96.6 0.048407 +139.1 0.112949 +140.1 100 + +# SampleName = 3,5-Dinitrosalicylate +# InChI = InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) +# InChIKey = LWFUFLREGJMOIZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.425532000003841 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000000010000000010000110000001000000000010000010011101100110101100110111010101010101111011111000000000000000000000000000 +38.9 0.338505 +41.1 0.244476 +42.3 0.582981 +46.2 5.980254 +50.2 0.122238 +51.2 8.020686 +51.9 0.329102 +53.1 0.188058 +62.1 0.075223 +62.8 0.075223 +64.1 0.611189 +64.4 0.178655 +65 0.197461 +66 0.235073 +67.8 0.141044 +68.8 0.592384 +78 0.169252 +79 8.265162 +80 0.056417 +81.1 0.253879 +82.4 0.047015 +82.9 0.122238 +83.8 0.06582 +89.9 0.272685 +91.3 0.22567 +92.2 0.45134 +93.2 0.488952 +95.1 36.107193 +96.5 0.075223 +106.2 0.178655 +107 0.376117 +107.8 0.686413 +109.2 100 +120.2 2.642219 +123 50.568876 +125.3 0.253879 +136.9 34.621533 +140.4 0.075223 +147.8 0.047015 +149.4 0.028209 +153.2 10.48425 +182.3 0.131641 +183.1 3.855195 + +# SampleName = HEPTANOIC ACID +# InChI = InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) +# InChIKey = MNWFXJYAOYHMED-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -92.10368800000879 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +44.9 0.089259 +58.8 0.188436 +61.4 0.039671 +72.8 0.059506 +81.3 0.069424 +83.2 0.714073 +85.1 0.763662 +85.5 0.168601 +111 1.001686 +126.8 0.059506 +128.5 2.171973 +129 100 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.96437200000287 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +154.3 0.718641 +179.1 0.174216 +195.5 0.195993 +205.3 0.348432 +206.3 5.966899 +220.8 0.108885 +223.2 0.283101 +239.3 100 + +# SampleName = Etidronate +# InChI = InChI=1/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H +# InChIKey = DBVJJBKOTRCVKF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 32.750144000004866 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000010000000000001000100000100000000000101000110000100110000010100000000101100010000000000000000000000000000 +59 0.819672 +70.9 0.044914 +74.9 0.123512 +79.2 0.123512 +89.3 0.089827 +93.1 0.078599 +101 0.056142 +115.3 0.056142 +117 0.179654 +123.2 2.290591 +125.1 1.45969 +127.1 0.056142 +133.3 0.101055 +136.8 0.078599 +142.9 0.123512 +144.9 0.078599 +149.2 0.112284 +161.2 0.078599 +169.1 9.420615 +172.1 1.17898 +177.1 0.224568 +186.9 0.797215 +189.1 0.247024 +190.6 0.291938 +205.4 100 + +# SampleName = 3,5-Dinitrosalicylate +# InChI = InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) +# InChIKey = LWFUFLREGJMOIZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.425532000003841 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000000010000000010000110000001000000000010000010011101100110101100110111010101010101111011111000000000000000000000000000 +46.3 0.016534 +59 0.049602 +68.6 0.011023 +78.8 0.220452 +88.7 0.013778 +92.8 0.005511 +95.1 0.176362 +100 0.008267 +107.4 0.030312 +108.3 0.013778 +109.1 0.176362 +112 0.008267 +115.3 0.035824 +119.5 0.011023 +123.1 3.042244 +125.2 0.016534 +133.8 0.008267 +136.9 1.482543 +140.2 0.013778 +145 0.022045 +147.9 0.008267 +153 7.387914 +166.7 0.024801 +167.3 0.030312 +180.1 0.074403 +181 0.038579 +181.9 0.038579 +183.1 100 +191.2 0.016534 +193.9 0.027557 +224.2 0.008267 +226.2 0.027557 +227 34.980297 +227.5 6.271873 + +# SampleName = Gly-Leu +# InChI = InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 +# InChIKey = DKEXFJVMVGETOO-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81637200000682 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000001110010000100010000011100101010011001010011000001100100010110101111111110010000000000000000000000000000 +58.3 0.036534 +73 14.518486 +82.3 0.168055 +84.4 0.175362 +86.2 1.271372 +112.5 0.124215 +114.1 2.089727 +124.9 0.233816 +126.3 0.211895 +126.8 0.02192 +129.3 0.241122 +130.1 100 +139.3 0.051147 +141.1 0.635686 +143.2 53.200351 +151.1 0.394564 +169.1 0.474938 +187.1 54.844367 + +# SampleName = 8-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11) +# InChIKey = KDMSVYIHKLZKET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.66837199998236 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +34.9 0.02896 +96.9 0.006814 +99 0.005111 +111 0.005111 +113.5 0.178871 +115.2 0.011073 +120.8 0.006814 +123.1 0.012777 +127.3 0.007666 +138.8 0.003407 +141.3 0.080066 +157.3 0.040885 +158.2 0.074104 +159.1 100 +176.9 0.003407 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -396.50990399991315 +# MSLevel = MS2 +# IonizedPrecursorMass = 821 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +75.1 1.694915 +95 1.90678 +112.9 1.483051 +118.9 4.661017 +163.7 0.847458 +175.2 3.389831 +193.4 12.076271 +208.8 0.423729 +261 0.847458 +289 0.423729 +351.3 33.898305 +645.7 1.694915 +759.3 0.635593 +821.2 25.635593 +821.5 100 +822.2 5.29661 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -162.9771840000558 +# MSLevel = MS2 +# IonizedPrecursorMass = 361 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +45.2 11.016949 +59.3 0.564972 +173.3 1.553672 +195.1 10.875706 +203 0.282486 +247.2 1.977401 +316.8 0.423729 +361.5 100 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -109.48506799999791 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +42.2 17.505995 +58.9 4.796163 +76.9 14.44178 +77.6 0.373035 +92.2 100 +96.8 0.159872 +98.7 0.106581 +104.9 4.822808 +106.3 0.079936 +133.1 3.756994 +142.9 0.053291 +149 12.816414 +225 0.239808 +241.2 1.199041 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.33706800000186 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +59.2 0.253646 +130.1 0.317058 +130.6 0.348763 +151 0.348763 +152.8 0.190235 +166.4 0.348763 +168.8 0.412175 +180.2 2.441344 +181.2 0.317058 +198.4 2.092581 +213.5 100 + +# SampleName = Ethionamide +# InChI = InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) +# InChIKey = AEOCXXJPGCBFJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.19332000000054 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000000000010000000000001001000000100000000010000000000001101000010100000000010000010000101000001100011000111101000000000000000000000000000 +33.1 0.409038 +57.1 0.09739 +58.1 6.349825 +59.2 1.071289 +72.8 0.818076 +75.3 0.116868 +79.1 0.370082 +85.1 2.045189 +92 0.116868 +97.2 1.869887 +102.7 0.155824 +105.1 0.09739 +106.3 1.071289 +114.8 0.058434 +121.4 0.175302 +128.7 0.759642 +136.5 0.058434 +148.8 2.142579 +150.1 0.642774 +164.2 0.09739 +165.2 100 + +# SampleName = 3-Ethoxybenzoate +# InChI = InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) +# InChIKey = DTFQMPQJMDEWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +58.8 0.275778 +72.8 0.061284 +93.1 1.685307 +97 0.114907 +100.8 0.084265 +103.3 0.038302 +106.8 0.015321 +114.8 0.022981 +121 2.910985 +123.6 0.030642 +128.9 0.444308 +146.9 0.038302 +148.6 0.076605 +165.2 100 + +# SampleName = Galactosamine 1-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = YMJBYRVFGYXULK-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.427038000008906 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000101000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +37.2 2.217855 +59.1 0.842223 +79 100 +96.9 22.543515 +99.9 0.168445 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.12232000000085 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +42.2 3.09973 +45.6 0.269542 +59.1 13.477089 +60 1.347709 +67.7 0.539084 +99.2 9.02965 +115.3 1.752022 +121.3 1.617251 +124.4 0.539084 +129 2.021563 +134.9 0.404313 +137.1 1.078167 +163 0.404313 +165.3 0.269542 +181.2 100 + +# SampleName = HEPTANOIC ACID +# InChI = InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) +# InChIKey = MNWFXJYAOYHMED-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -92.10368800000879 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +83.2 0.012175 +85.4 0.197505 +92.9 0.022997 +111.2 0.101458 +127.4 0.013528 +128.5 3.565921 +129 100 +146 0.004058 +146.9 0.07305 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.12232000000085 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +42 19.607843 +59 78.431373 +98.9 3.921569 +140 11.764706 +165.3 70.588235 +180.3 47.058824 +181.3 100 + +# SampleName = 2-Furoate +# InChI = InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) +# InChIKey = SMNDYUVBFMFKNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010000000000001000000000000000000000000001001000000000010100001010001010100101001011000000000000000000000000000 +41.3 35.353535 +42.3 6.313131 +47.8 1.010101 +49 100 +65.2 12.373737 +67 12.121212 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.12232000000085 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +59.2 29.411765 +164.9 100 +180.3 23.529412 + +# SampleName = N-Formylaspartate +# InChI = InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = MQUUQXIFCBBFDP-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001100010100000010000011100001010001001000011000100110000010000000111111010010000000000000000000000000000 +42 4.440154 +44.1 100 +45 16.119691 +58.9 1.061776 +70.1 1.737452 +71 16.312741 +71.9 2.413127 +78.9 16.216216 +88.3 16.698842 +95.2 0.3861 +96.7 1.254826 +98.4 2.027027 +107.2 1.640927 +114.1 3.474903 +115.1 4.53668 +116.3 13.513514 +124 11.196911 +159.6 0.482625 + +# SampleName = 2-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) +# InChIKey = JKRDADVRIYVCCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.66837200001078 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010001000101110100001001011011000000100000011000010110101100010000000000000000000000000000 +45.3 33.333333 +55.1 53.333333 +58.9 6.666667 +84.8 33.333333 +109.1 30 +111.2 83.333333 +113.3 100 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714800001223 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +129.6 0.14881 +130.3 0.208333 +143.7 0.505952 +146.1 13.839286 +148.5 0.14881 +156.9 18.392857 +190.2 100 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.01113599999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +59.3 15.183246 +70 3.141361 +74.2 100 +85.9 38.219895 +88.7 2.617801 +89.4 8.900524 +96.5 4.712042 +98.1 33.507853 +100.8 4.712042 +127.9 17.801047 +140.1 3.664921 +149.4 2.094241 +157.8 8.376963 +194.5 59.162304 + +# SampleName = N-Glycolylneuraminate +# InChI = InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 +# InChIKey = FDJKUWYYUZCUJX-AJKRCSPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.61980800002812 +# MSLevel = MS2 +# IonizedPrecursorMass = 324 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000010000111100001010001001100011100011110010010001011111111010111000000000000000000000000000 +59.1 0.143575 +73.8 0.095717 +74.2 0.13161 +87.1 25.640105 +96.8 0.095717 +100.9 0.275185 +109.5 0.083752 +110.1 0.167504 +114.1 1.710936 +116 100 +117.5 0.047858 +119.2 3.397942 +128.2 0.119646 +141.1 0.15554 +142 0.646088 +156.9 0.13161 +158.2 1.627184 +167.9 0.15554 +176.2 2.560421 +185.4 0.15554 +186.2 35.343384 +204.5 0.023929 +206.1 0.227327 +213.7 0.035894 +216.2 0.071788 +218.3 2.692032 +230 0.335008 +236.2 24.204355 +240 0.035894 +247.8 0.095717 +287.4 0.047858 +288.4 0.15554 +292.4 0.059823 +306.6 2.488634 +323.9 0.5743 +324.6 15.183058 + +# SampleName = 5-Hydroxylysine +# InChI = InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1 +# InChIKey = YSMODUONRAFBET-AKGZTFGVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.1663080000078 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +44.8 0.548045 +57.9 1.096091 +59 0.840336 +71.9 2.521008 +73.9 0.621118 +82 0.219218 +84 3.50749 +85.2 0.474973 +86.2 0.584582 +87.3 0.4019 +95.5 0.182682 +96.9 6.174644 +97.6 0.949945 +99 0.292291 +101 7.782243 +102.1 2.009499 +107.7 0.511509 +112.8 0.4019 +113.9 3.288272 +115.3 21.154549 +117.1 1.023018 +125.3 7.891852 +125.9 1.571063 +141.2 7.161125 +142.9 22.652539 +159 3.470954 +159.6 0.146145 +161.3 100 + +# SampleName = Homogenentisic acid +# InChI = InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) +# InChIKey = IGMNYECMUMZDDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000000001001100011000000110011010001010110101001111000000000000000000000000000 +67.2 0.088619 +69.4 0.050639 +79 0.139258 +80 0.151918 +83 0.329156 +94.9 0.227877 +102.3 0.151918 +107.1 0.050639 +107.9 31.257121 +111.1 0.02532 +121.2 0.544373 +121.9 100 +123.2 33.168756 +124.2 0.417774 +152.4 0.481074 +167.1 0.02532 + +# SampleName = Galacturonate 1-phosphate +# InChI = InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1 +# InChIKey = AIQDYKMWENWVQJ-DTEWXJGMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.7071820000182925 +# MSLevel = MS2 +# IonizedPrecursorMass = 273 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000010000000010001000100000100000000001101100110000110110010010101010100101000111000000000000000000000000000 +59.1 0.584313 +96.8 3.444009 +113 0.103114 +115 0.027497 +116.3 0.020623 +125.1 0.185605 +129.2 0.329965 +136.4 0.09624 +140.9 0.068743 +141.5 0.034371 +175.2 2.234138 +200.9 0.034371 +212.9 0.233725 +227.3 0.041246 +229.3 0.027497 +237.1 0.213102 +273.3 100 + +# SampleName = 3-Ethoxybenzoate +# InChI = InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) +# InChIKey = DTFQMPQJMDEWKJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +59.1 2.836305 +70.4 0.648298 +75 1.863857 +79 0.729335 +91 0.972447 +92.3 100 +93.1 3.889789 +104.7 0.405186 +106.2 0.648298 +107.3 0.405186 +121.2 9.481361 +149 3.079417 +149.7 2.188006 +164.8 0.648298 + +# SampleName = Homogenentisic acid +# InChI = InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) +# InChIKey = IGMNYECMUMZDDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000000001001100011000000110011010001010110101001111000000000000000000000000000 +66.8 0.367197 +78.7 3.059976 +93 16.401469 +108.3 28.641371 +121.2 43.69645 +122.2 100 +123.1 0.489596 + +# SampleName = Galactosamine 1-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = YMJBYRVFGYXULK-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.427038000008906 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000101000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +37.2 1.53446 +48.2 0.208062 +59.1 0.23407 +77.7 0.130039 +79 100 +97 7.854356 + +# SampleName = 3,5-Dinitrosalicylate +# InChI = InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) +# InChIKey = LWFUFLREGJMOIZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.425532000003841 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000000010000000010000110000001000000000010000010011101100110101100110111010101010101111011111000000000000000000000000000 +39.3 0.428782 +40.1 0.133994 +41 0.817366 +42 0.884363 +46.1 13.10465 +50.1 0.294788 +51.3 14.685783 +51.7 0.830765 +53.2 0.294788 +55.1 0.214391 +59.3 0.133994 +62.3 0.254589 +62.8 0.428782 +64.1 1.219349 +64.7 0.428782 +66.2 0.696771 +67.2 0.133994 +69 2.197508 +72.7 0.120595 +76 0.053598 +77.9 0.174193 +79 6.766716 +80.3 0.147394 +81.2 0.147394 +90 0.522578 +90.9 0.991558 +92 1.527536 +92.8 0.964759 +95.2 30.979499 +105.9 0.147394 +106.7 0.24119 +107.1 0.522578 +109.2 100 +120.2 1.634731 +123.1 11.979097 +137 5.051588 +153.1 0.361785 +182.4 0.040198 + +# SampleName = Dihydroxyacetone phosphate +# InChI = InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) +# InChIKey = GNGACRATGGDKBX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 9.251425999991625 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000100000011000000000001000100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +69.4 0.899101 +79.1 100 + +# SampleName = Glucose +# InChI = InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = WQZGKKKJIJFFOK-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000000001001100011000011110010010001011010101000111000000000000000000000000000 +40.6 0.272232 +43.1 2.631579 +55.2 2.359347 +57.4 3.176044 +57.9 0.544465 +59.1 100 +68.8 0.272232 +70.9 32.3049 +73.2 0.907441 +79.2 1.814882 +82.6 0.998185 +84.1 0.635209 +85.2 6.442831 +89.1 3.085299 +92.2 0.816697 +95.1 1.633394 +97 7.622505 +101.1 1.724138 +107.2 0.362976 +135.7 0.635209 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -31.23474800000281 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +64.6 0.488202 +76.9 0.244101 +91.5 4.963385 +92 69.731489 +96 0.569569 +97.1 18.714402 +98.9 2.766477 +107 1.790073 +119.6 0.488202 +132.7 1.301871 +135 100 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +36.8 0.011241 +88.2 0.174236 +151.1 0.162995 +166.6 0.016862 +173.7 0.022482 +186.5 0.028103 +194.5 0.022482 +218.3 100 +221.9 0.061826 +236 0.016862 +254.1 50.275405 + +# SampleName = 3,5-Dinitrosalicylate +# InChI = InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) +# InChIKey = LWFUFLREGJMOIZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 5.425532000003841 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000000010000000010000110000001000000000010000010011101100110101100110111010101010101111011111000000000000000000000000000 +39.1 0.17151 +40 0.038113 +41.9 0.304907 +45.9 1.219628 +51.2 2.143878 +52.1 0.142925 +52.4 0.028585 +59 0.209624 +63.8 0.524059 +65.1 0.076227 +66 0.17151 +68.4 0.047642 +69.1 0.238209 +72.8 0.209624 +79.1 9.290138 +80.9 0.219152 +81.3 0.17151 +83 0.161982 +84.3 0.123869 +91.9 0.17151 +93.4 0.085755 +93.9 0.076227 +95 18.046689 +95.9 0.123869 +103.9 0.066698 +105.9 0.095283 +107 0.809909 +108.2 1.32444 +109.2 25.516913 +119.7 0.524059 +121.8 0.123869 +122.9 100 +125.1 0.514531 +134.3 0.047642 +135.6 0.390662 +137 66.079085 +140.1 0.17151 +148.1 0.05717 +151.4 0.085755 +152.9 70.652692 +181.1 0.076227 +183.1 94.282992 +209.3 0.066698 +227 1.391139 +227.5 0.400191 + +# SampleName = 3-(4-HYDROXYPHENYL)PROPIONIC ACID +# InChI = InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) +# InChIKey = NMHMNPHRMNGLLB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000110000100001001100011000000100011011001010110101001111000000000000000000000000000 +35.2 12.903226 +59.1 100 +73 9.677419 +75.2 25.806452 +92.2 12.903226 +92.9 30.107527 +119 21.505376 +120.9 15.053763 +148.8 39.784946 +150.1 31.182796 +165.1 10.752688 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -162.9771840000558 +# MSLevel = MS2 +# IonizedPrecursorMass = 361 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +42.3 2.661597 +45.1 100 +58.7 3.041825 +67.2 1.901141 +70.2 2.661597 +85.2 7.604563 +97.2 4.562738 +111.1 9.885932 +112.8 11.026616 +117.9 1.140684 +133.3 2.661597 +166.9 3.041825 + +# SampleName = Homoarginine +# InChI = InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 +# InChIKey = QUOGESRFPZDMMT-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.0497519999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001001010000001100100001100101111111010010000000000000000000000000000 +40.9 100 + +# SampleName = P-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = FJKROLUGYXJWQN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +45.2 1.445413 +55 0.019187 +58.2 0.125781 +59.2 100 +59.8 0.057561 +61.1 0.35176 +63.9 0.021319 +64.7 0.012791 +68.7 0.03411 +73.2 0.076748 +74.9 0.456222 +77.1 1.844074 +79.1 1.170401 +81.4 0.004264 +86.9 0.200397 +89.4 0.055429 +90.1 0.029846 +91 0.409321 +93.2 5.915961 +96.9 0.134308 +99.2 0.057561 +101.4 0.388002 +105.2 1.097917 +106.9 0.044769 +118.5 0.560684 +119.1 25.898054 +129.2 0.144968 +137.1 73.142601 +159.2 0.017055 +168.8 0.004264 +176.8 0.03411 +195.2 0.835696 +196.1 0.040506 +199 0.049033 + +# SampleName = P-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = FJKROLUGYXJWQN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +33.2 0.103017 +39.3 0.206034 +40.9 0.206034 +45 4.047093 +46.9 0.250184 +54.5 0.073584 +57.5 0.147167 +59.1 100 +59.9 1.059603 +61 0.117734 +65 2.487123 +73.2 0.058867 +74.9 0.779985 +76.9 0.073584 +79.3 5.783664 +92.4 0.191317 +93.1 36.306107 +97.4 0.147167 + +# SampleName = 10-Hydroxydecanoate +# InChI = InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) +# InChIKey = YJCJVMMDTBEITC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -133.96850000000882 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +59 100 + +# SampleName = 4-Hydroxymandelate +# InChI = InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1 +# InChIKey = YHXHKYRQLYQUIH-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +74.5 6.451613 +91.8 100 +120.6 32.258065 + +# SampleName = threo-b-Hydroxyaspartate +# InChI = InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10) +# InChIKey = YYLQUHNPNCGKJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000001000010000010100000000000000100000000011001000010000100110000010100110101111010010000000000000000000000000000 +85.7 0.273438 +92.1 0.15625 +102.3 0.273438 +104.1 0.351562 +115.2 8.320312 +147.9 100 + +# SampleName = 4-Hydroxymandelate +# InChI = InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1 +# InChIKey = YHXHKYRQLYQUIH-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +59.2 35 +79.3 40 +83.4 45 +91.8 50 +120.7 100 + +# SampleName = 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID +# InChI = InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H +# InChIKey = KSEBMYQBYZTDHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +42.1 3.211009 +45.8 2.293578 +59 27.06422 +80.1 13.302752 +89.1 100 +92.2 6.422018 +95 9.633028 +97.1 44.495413 +105.7 4.587156 +106 11.009174 +108.1 4.12844 +117 10.091743 +131.5 3.211009 +133 66.972477 +133.8 61.926606 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -31.23474800000281 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +41.1 14.705882 +42 11.764706 +64.3 11.764706 +65.2 100 +66 70.588235 +68 14.705882 +79.8 54.411765 +81.8 13.235294 +92.2 33.823529 +96.8 22.058824 +99.1 5.882353 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714800001223 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +46.1 0.823045 +58.9 1.028807 +106.3 0.617284 +130.6 2.880658 +144 100 +145.9 15.226337 +157.3 14.403292 + +# SampleName = 6-Hydroxyhexanoate +# InChI = InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9) +# InChIKey = IWHLYPDWHHPVAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824400001274 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +45.1 0.898278 +52.8 0.004294 +59.1 100 +61 0.00687 +63.1 0.486066 +67.1 0.011164 +68.3 0.011164 +71 0.293701 +75.1 0.024904 +77.1 42.225085 +77.9 0.024904 +78.7 0.060114 +81.1 0.057538 +85.4 0.18206 +87.3 0.036927 +95.2 0.254197 +98.1 0.010305 +99 0.07042 +101 0.170037 +111.2 0.00687 +113.2 0.274808 +121 0.002576 +128.8 0.018034 +130.9 8.356735 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -73.49348399998235 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +59.3 1.592719 +64.9 0.170648 +79 1.990899 +92.1 7.679181 +103 1.194539 +108 9.897611 +127.1 0.39818 +129 0.568828 +132.9 0.227531 +133.9 0.39818 +135.1 100 +143.1 0.39818 +150 0.227531 +153.2 0.227531 +161.2 0.39818 +165.5 1.365188 +167.2 0.853242 +188.8 0.284414 +191.2 0.284414 +206.5 1.080774 +207.3 2.787258 +229.3 4.095563 +230.9 5.176337 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -73.49348399998235 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +59.1 3.753754 +64.9 0.900901 +78.9 3.303303 +79.9 6.306306 +92.1 43.243243 +96.7 0.45045 +103 0.750751 +104.5 0.45045 +107.9 56.456456 +125 3.303303 +126.7 2.252252 +129.4 3.153153 +135.2 100 +141 2.102102 +143.4 1.201201 +147.4 1.051051 +148.8 0.750751 +165.3 1.501502 +167.3 1.501502 +191.7 1.351351 +207.4 0.600601 +228.8 0.600601 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -73.49348399998235 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +45.2 0.362647 +59.2 1.314597 +61.1 0.453309 +78.6 0.362647 +102.9 1.405258 +117 0.634633 +135 49.546691 +136.8 0.135993 +141 0.317316 +146.1 0.49864 +172.7 0.770626 +176.8 0.362647 +179.6 0.679964 +205.4 1.949229 +206.1 0.679964 +207.4 3.94379 +221.4 0.634633 +223 0.362647 +229 14.415231 +231 17.543064 +267.3 100 + +# SampleName = 6-Hydroxyhexanoate +# InChI = InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9) +# InChIKey = IWHLYPDWHHPVAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824400001274 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +26.3 0.007749 +35.2 0.023247 +45.1 1.327005 +54.8 0.009686 +58.2 0.14723 +59.1 100 +60.3 0.120108 +69 0.065866 +71 0.060054 +75.8 0.011623 +76.9 0.071678 +80.9 0.007749 +83.1 0.108485 +85.4 0.726463 +100 0.030996 +101.2 0.120108 + +# SampleName = N-BENZOYL(D5) GLYCINE +# InChI = InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +# InChIKey = QIAFMBKCNZACKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714800001223 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001010010000100010000010100001010001001000011000001100001010001001111111011111000000000000000000000000000 +26 1.971326 +42.3 2.508961 +45.3 3.046595 +46.3 9.677419 +56.2 3.584229 +59.1 100 +60.2 37.634409 +61.3 3.046595 +77.2 81.362007 +85.5 0.896057 +87.8 4.121864 +102.2 8.064516 +104.1 1.25448 +105 1.971326 +116.3 1.433692 +117.9 1.792115 +121.9 0.358423 +131.6 7.34767 +133.9 0.896057 + +# SampleName = 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID +# InChI = InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H +# InChIKey = KSEBMYQBYZTDHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +41.9 1.941748 +59.3 15.533981 +80.3 41.747573 +89.1 100 +90.8 4.854369 +92.2 9.708738 +95.1 9.708738 +96.9 49.514563 +106 8.737864 +108 3.883495 +132 15.533981 +133 45.631068 +133.3 19.417476 +134.3 4.854369 +134.9 4.854369 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +45 0.13913 +58 0.057971 +72.5 0.046377 +74.1 0.127536 +82.1 0.591304 +84.2 0.823188 +87.3 0.081159 +112.9 0.057971 +114.5 0.034783 +128.3 0.069565 +129.3 0.278261 +130 100 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +44.9 100 + +# SampleName = Itaconate +# InChI = InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) +# InChIKey = LVHBHZANLOWSRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +41.2 100 +44.6 40 +57 33.333333 +73 33.333333 +85.1 46.666667 + +# SampleName = 3-(4-HYDROXYPHENYL)PROPIONIC ACID +# InChI = InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) +# InChIKey = NMHMNPHRMNGLLB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000110000100001001100011000000100011011001010110101001111000000000000000000000000000 +34.9 0.329625 +58.9 1.277297 +73.2 0.350227 +83.1 0.226617 +92.9 0.370828 +97.2 0.185414 +99 0.226617 +101.1 0.123609 +111.4 0.103008 +121.2 1.998352 +165.1 100 +183 0.123609 + +# SampleName = 3-(4-HYDROXYPHENYL)PROPIONIC ACID +# InChI = InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) +# InChIKey = NMHMNPHRMNGLLB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000110000100001001100011000000100011011001010110101001111000000000000000000000000000 +34.8 17.073171 +58.8 100 +73.2 9.756098 +75.1 90.243902 +78.7 7.317073 +92.2 21.95122 +93.3 31.707317 +120 9.756098 +135.4 7.317073 +148.9 19.512195 + +# SampleName = Gluconate +# InChI = InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 +# InChIKey = RGHNJXZEOKUKBD-SQOUGZDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.02672399999619 +# MSLevel = MS2 +# IonizedPrecursorMass = 195 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +41.1 0.811688 +43 2.435065 +45.2 3.49026 +46.9 3.733766 +51.1 0.811688 +55.4 3.49026 +56.9 21.347403 +59.1 36.688312 +67.2 1.37987 +68.8 0.324675 +70.9 15.665584 +73 6.331169 +75.2 100 +83.3 0.730519 +85.1 4.383117 +87.3 4.058442 +89.2 0.811688 +99.2 2.516234 +101.4 0.892857 +111 1.461039 + +# SampleName = Itaconate +# InChI = InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) +# InChIKey = LVHBHZANLOWSRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +36.7 0.045052 +41.1 4.009611 +45.4 0.105121 +56.8 0.240276 +59.2 0.120138 +73.1 1.186364 +80.9 0.16519 +83.2 0.795915 +85.1 100 +87.3 0.105121 +90.7 0.120138 +96.9 0.045052 +111.4 0.480553 +129.1 11.353056 + +# SampleName = ISOBUTYRIC ACID +# InChI = InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) +# InChIKey = KQNPFQTWMSNSAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000001001000000000000100000000010000100101100010000000000000000000000000000 +87.4 100 + +# SampleName = Itaconate +# InChI = InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) +# InChIKey = LVHBHZANLOWSRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +41.2 38.271605 +45.2 2.160494 +45.6 0.617284 +58.8 0.925926 +72.7 7.098765 +78.7 1.851852 +81 3.08642 +83.3 4.320988 +85.1 100 + +# SampleName = Isoguvacine +# InChI = InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9) +# InChIKey = CSDPVAKVEWETFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001100010010000000000001100000110101001010000000010100000001001000111111010111000000000000000000000000000 +69.2 3.718887 +81.6 0.087848 +92.6 0.331869 +97.1 0.497804 +98.1 0.087848 +125.9 100 +144.5 0.039043 + +# SampleName = 3-METHYLBUTANOIC ACID +# InChI = InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) +# InChIKey = GWYFCOCPABKNJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80355999999654 +# MSLevel = MS2 +# IonizedPrecursorMass = 101 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000010000000100100000001001000001000000100000000010000110101100010000000000000000000000000000 +82.9 15.384615 +101.2 100 + +# SampleName = Indole-3-ethanol +# InChI = InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 +# InChIKey = MBBOMCVGYCRMEA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.78797200000531 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000110000001100001000010011000100100000100110011000011000011100001001101101011100011111000000000000000000000000000 +58.8 0.051716 +59.3 0.009403 +100 0.691114 +116.3 0.15985 +126.7 0.028209 +127.9 0.051716 +128.2 0.042313 +129.9 0.597085 +142.2 0.19276 +158.7 0.028209 +160.1 100 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.12232000000085 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +42 0.80573 +45.2 0.358102 +59.3 4.297225 +72.8 0.358102 +92.8 1.969561 +99.1 4.028648 +120.9 2.238138 +122.9 0.626679 +129.4 0.447628 +136.9 0.716204 +141.5 1.432408 +151.3 2.059087 +181.3 100 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +44.8 0.010442 +59.2 0.070687 +72.7 0.005623 +77.1 0.019278 +79.1 0.004016 +93.1 2.793731 +118.9 0.027311 +137.1 100 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.33706800000186 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +58.2 1.872659 +58.7 1.248439 +88.2 0.873908 +89.3 1.747815 +92.7 1.373283 +96.8 0.499376 +98.8 0.499376 +130.8 1.997503 +135.3 0.374532 +138.8 0.374532 +148.1 7.615481 +156.8 0.749064 +171.2 0.749064 +179.7 0.499376 +183.1 1.123596 +197.2 49.563046 +198.4 100 +213.4 3.620474 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -31.23474800000281 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +41 3.921569 +65 84.96732 +65.9 32.026144 +68.1 10.457516 +78.1 2.614379 +80.2 33.333333 +92.3 100 +96.2 3.921569 +96.9 37.254902 +99 6.535948 +105.9 9.803922 + +# SampleName = threo-b-Hydroxyaspartate +# InChI = InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10) +# InChIKey = YYLQUHNPNCGKJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000001000010000010100000000000000100000000011001000010000100110000010100110101111010010000000000000000000000000000 +40.2 27.272727 +52.6 9.090909 +64.8 100 +65.9 9.090909 +72.9 40.909091 +76.9 100 +78.7 18.181818 +92.5 13.636364 +105.2 81.818182 +118.9 9.090909 +133.4 18.181818 + +# SampleName = 2-Hydroxy-4-methylpentanoate +# InChI = InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H +# InChIKey = LVRFTAZAXQPQHI-RXMQYKEDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824399998432 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000001000000000000010000000100100000001001000011000000100000010010010110101100010000000000000000000000000000 +36.6 0.004032 +59.3 0.131722 +69.1 0.012097 +71.1 0.025538 +85.2 2.263471 +98.9 0.090055 +100.8 0.076614 +113.1 0.116937 +129.2 0.086023 +130.4 2.192234 +131 100 +148.7 0.004032 + +# SampleName = threo-b-Hydroxyaspartate +# InChI = InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10) +# InChIKey = YYLQUHNPNCGKJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000001000010000010100000000000000100000000011001000010000100110000010100110101111010010000000000000000000000000000 +64.8 100 +76.4 14.705882 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.53026400004137 +# MSLevel = MS2 +# IonizedPrecursorMass = 306 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +41.8 9.375 +59.3 100 +60.1 28.125 +73.9 34.375 +82.4 21.875 +83.9 9.375 +86.1 21.875 +95.4 12.5 +99.1 18.75 +102.2 25 +109.2 18.75 +127.8 40.625 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.53026400004137 +# MSLevel = MS2 +# IonizedPrecursorMass = 306 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +41.3 9.433962 +59.1 30.188679 +73.7 41.509434 +80.8 5.660377 +86.2 16.981132 +87.4 11.320755 +97.8 16.981132 +99.2 33.962264 +100.1 15.09434 +110 22.641509 +127.9 100 +128.6 13.207547 +141.1 9.433962 +143.1 66.037736 +146.1 15.09434 +153 9.433962 +179.6 9.433962 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -12.473463999995715 +# MSLevel = MS2 +# IonizedPrecursorMass = 108 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +63.9 100 +64.7 1.945854 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +39.3 4.151404 +41.2 3.113553 +43 0.518926 +49.2 0.641026 +50.8 0.213675 +52.8 0.1221 +59.2 0.152625 +63.7 0.213675 +65 46.733822 +67 2.136752 +74.8 11.050061 +79.8 0.091575 +90.8 0.274725 +92.1 0.671551 +93.1 100 + +# SampleName = Fructose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1 +# InChIKey = RHKKZBWRNHGJEZ-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +59.2 0.891341 +72.9 0.636672 +79 100 +97.1 38.285229 +100.9 0.169779 + +# SampleName = META-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = IJFXRHURBJZNAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +41.3 3.521127 +45.1 22.535211 +59.3 30.985915 +93.1 100 +107.5 4.225352 +127.6 3.521127 +137.2 2.816901 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.53026400004137 +# MSLevel = MS2 +# IonizedPrecursorMass = 306 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +59 14.141414 +86.3 6.060606 +128 67.676768 +128.9 6.060606 +138.1 3.030303 +141.3 48.484848 +142.1 51.515152 +143 100 +146 9.090909 +154.4 6.060606 +159.9 4.040404 +166.7 5.050505 +170.9 7.070707 +177.3 7.070707 +179.2 31.313131 +179.5 12.121212 +185.4 7.070707 +197.8 4.040404 +202.9 4.040404 +210.2 18.181818 +212.5 7.070707 +224.6 8.080808 +254.3 43.434343 +255.3 11.111111 +272.4 80.808081 +272.9 16.161616 +273.7 18.181818 +286.1 3.030303 +304.6 18.181818 +306.6 87.878788 +307.8 4.040404 +338.2 4.040404 +339.3 7.070707 + +# SampleName = Serine O-sulfate +# InChI = InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = LFZGUGJDVUUGLK-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.868056000006618 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000001100101100000101000100000000001000111000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +97.3 6.154381 +139.2 0.278164 +148 15.125174 +151.2 0.069541 +165.8 0.104312 +184 100 +324.3 0.347705 + +# SampleName = META-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = IJFXRHURBJZNAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +41.8 100 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +39.2 0.580073 +40.9 0.255914 +42.8 0.039809 +44.8 0.079618 +49 0.034122 +59.3 0.073931 +63.3 0.045496 +65.2 13.961556 +67.1 0.545951 +74.9 3.099409 +78.8 0.05687 +91 0.159236 +93.1 100 + +# SampleName = Serine O-sulfate +# InChI = InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = LFZGUGJDVUUGLK-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.868056000006618 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000001100101100000101000100000000001000111000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +35.1 0.962627 +73.3 0.283126 +78.6 0.226501 +84.8 0.453001 +96.9 100 +104.2 6.115515 +132.5 0.339751 +139.3 0.283126 +140.2 0.453001 +148.2 27.746319 +184.1 11.325028 + +# SampleName = Serine O-sulfate +# InChI = InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = LFZGUGJDVUUGLK-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.868056000006618 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000001100101100000101000100000000001000111000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +73.9 6.924644 +79.1 0.509165 +79.9 3.156823 +97.1 100 +103.8 2.851324 +131.9 2.138493 +132.9 9.470468 +148 3.869654 + +# SampleName = Fructose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1 +# InChIKey = RHKKZBWRNHGJEZ-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +41.7 0.255102 +59.4 1.147959 +73.4 0.807823 +79.1 71.258503 +85.5 0.212585 +86.9 0.297619 +96.9 100 +100.9 0.977891 +138.5 0.170068 +172.2 1.488095 + +# SampleName = Salicylic acid +# InChI = InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = YGSDEFSMJLZEOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +38.8 0.024613 +41 0.012306 +45 0.055379 +59.2 0.102554 +65.2 2.198749 +67.1 0.047175 +75.2 0.242026 +91.2 0.034868 +92.2 0.13332 +93.1 100 +137 0.486104 + +# SampleName = 4-HYDROXY-3-METHOXYPHENYLACETIC ACID (2,5,6-D3,ALPHA,ALPHA-D2) +# InChI = InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) +# InChIKey = QRMZSPFSDQBLIX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000010000000110000000001001100011000000110011010001010110101101111000000000000000000000000000 +44.9 0.529101 +49 8.465608 +59.4 53.968254 +65.1 4.497354 +67.1 60.31746 +77 7.407407 +78.7 3.174603 +92.8 1.851852 +93.7 2.910053 +94.1 2.645503 +105.1 4.232804 +107.4 1.851852 +107.9 1.851852 +109.3 5.026455 +111.1 3.174603 +121.1 5.026455 +122.1 100 +135.2 1.058201 +137 67.195767 + +# SampleName = Glyoxylate +# InChI = InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) +# InChIKey = HHLFWLYXYJOTON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 6.882076000010784 +# MSLevel = MS2 +# IonizedPrecursorMass = 73 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000001001000000000100100000010000000100101000010000000000000000000000000000 +44.8 58.823529 +73.1 100 + +# SampleName = Serine O-sulfate +# InChI = InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = LFZGUGJDVUUGLK-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.868056000006618 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000001100101100000101000100000000001000111000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +35.2 0.80292 +73.9 2.919708 +78.8 0.656934 +79.3 0.364964 +96.4 1.386861 +97.1 100 +104.3 6.350365 +133 4.452555 +148.1 17.080292 + +# SampleName = HydroxyButyric acid +# InChI = InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = WHBMMWSBFZVSSR-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100100000001001000011000000100000010000010110101100010000000000000000000000000000 +42.6 0.007441 +57.3 0.115336 +59 20.049855 +73.3 0.018603 +101.6 0.037205 +103 100 + +# SampleName = 2-(4-Hydroxyphenyl)propionate +# InChI = InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) +# InChIKey = ZHMMPVANGNPCBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000110000000001001100010000000100011010001010100101101111000000000000000000000000000 +59.5 1.704545 +64.9 2.272727 +75 12.5 +93.1 100 +117.1 5.681818 +119.1 32.954545 + +# SampleName = b-Hydroxypropionate +# InChI = InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) +# InChIKey = ALRHLSYJTWAHJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100000011000000000000010000100100000100001001000011000001100000011000001110101000010000000000000000000000000000 +40.9 0.810081 +43.3 21.872187 +44.9 5.130513 +59.2 100 +71 2.250225 +87.1 1.980198 +89.1 74.617462 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.33706800000186 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +59.1 0.742942 +64.2 0.742942 +64.9 0.89153 +77.2 0.742942 +88 0.742942 +91.8 1.485884 +93.4 0.742942 +107.1 0.445765 +139.4 0.445765 +141 0.742942 +147.9 1.931649 +156.9 2.377415 +169.9 4.011887 +182 2.971768 +182.6 1.188707 +197.3 100 +198.2 15.89896 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.33706800000186 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +41.9 0.772201 +64.1 2.702703 +64.9 1.158301 +77.1 2.316602 +78.6 1.930502 +154.1 3.861004 +155.2 3.088803 +167.3 1.544402 +168 10.03861 +169 10.42471 +170.2 27.027027 +182.1 22.779923 +182.5 1.930502 +196.2 13.127413 +197.3 100 + +# SampleName = 4-HYDROXY-3-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) +# InChIKey = WKOLLVMJNQIZCI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +79 0.142735 +104.8 0.142735 +107.8 0.856409 +123 4.22495 +127.1 0.428204 +130.7 0.085641 +152.2 1.712818 +167.4 100 + +# SampleName = META-FLUOROBENZOIC ACID +# InChI = InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) +# InChIKey = MXNBDFWNYRNIBH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.081620000013345 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000001000000000000000000010000000000000001001000000010000100001000001000100101001111000000000000000000000000000 +49.1 10.135135 +74.9 100 +79.2 10.304054 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.48784400000727 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +50.1 0.302229 +59.1 1.397809 +59.5 0.528901 +60.3 0.604458 +61.1 0.717794 +75.1 1.775595 +76.3 3.475633 +80 0.188893 +84.1 0.340008 +90.1 4.797884 +92.1 1.36003 +93 3.211182 +94 3.135625 +97.1 0.188893 +98.6 0.340008 +99 0.377786 +99.9 1.435587 +107.8 1.775595 +111.2 0.566679 +111.9 0.188893 +126.2 1.36003 +144 100 + +# SampleName = Fructose 2,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 +# InChIKey = YXWOAJXNVLXPMU-ZXXMMSQZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.22685199999296 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001000100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +56.4 1.492537 +59.1 18.905473 +72.4 2.487562 +74 4.477612 +79 58.208955 +93.1 3.9801 +97 100 +99 10.447761 +118 16.41791 +139 3.482587 +158 2.985075 +159.3 13.930348 +161.2 3.482587 +163.1 8.457711 +166.9 5.970149 +174.8 3.482587 +176.9 2.487562 +241 10.945274 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.48784400000727 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +45 0.36523 +59.1 4.309715 +60.2 2.702703 +61 1.82615 +61.9 0.803506 +74.9 2.483565 +75.9 2.118335 +84.3 0.438276 +89.7 0.876552 +90.4 1.241782 +93.2 5.405405 +93.5 0.803506 +100.1 0.36523 +100.4 0.219138 +101.7 0.219138 +108 0.73046 +110.9 0.36523 +144.1 100 + +# SampleName = Isocitrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) +# InChIKey = ODBLHEXUDAPZAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.726595999998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +59.2 0.148148 +84.8 0.088889 +109.1 0.207407 +110.9 1.214815 +117.4 0.148148 +128.9 0.592593 +130.8 0.148148 +144.6 0.340741 +147.2 0.088889 +154.7 0.222222 +156.8 0.074074 +158 0.577778 +169.1 0.118519 +173.1 4.237037 +191.2 100 + +# SampleName = o-Hydroxyhippurate +# InChI = InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) +# InChIKey = ONJSZLXSECQROL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.8817680000152 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001000000000011010010100100010000010110001010001001100011000001110011010001011111111011111000000000000000000000000000 +39.1 0.229973 +59.2 0.191644 +65.3 8.240705 +67.3 0.383289 +74 1.418168 +75 1.418168 +92.4 0.881564 +93.2 100 +118.1 0.459946 +121.1 0.076658 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.48784400000727 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +66.1 100 +92.7 18.518519 + +# SampleName = o-Hydroxyhippurate +# InChI = InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) +# InChIKey = ONJSZLXSECQROL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.8817680000152 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001000000000011010010100100010000010110001010001001100011000001110011010001011111111011111000000000000000000000000000 +58.6 0.211761 +65.4 0.097736 +74 1.417169 +92.3 0.293207 +93.1 100 +99.6 0.081446 +102.1 0.130314 +107.2 0.22805 +118.6 0.097736 +120.8 2.687734 +122.4 0.179182 +132 0.081446 +135.8 0.260629 +136.8 0.260629 +148 0.765597 +150.2 14.6115 +180 0.097736 +194.3 0.130314 + +# SampleName = o-Hydroxyhippurate +# InChI = InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) +# InChIKey = ONJSZLXSECQROL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.8817680000152 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001000000000011010010100100010000010110001010001001100011000001110011010001011111111011111000000000000000000000000000 +59 0.308091 +59.4 0.081077 +74.1 0.567537 +88.3 0.048646 +93.2 28.117399 +100.1 2.497162 +103.9 0.145938 +107.1 0.129723 +119.8 0.097292 +121 0.551322 +123.2 0.194584 +132 0.24323 +136.2 0.356737 +137.3 1.394519 +148.2 0.664829 +149.3 0.324307 +150.2 100 +163.1 0.097292 +166.3 0.064861 +194.3 18.61521 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.48784400000727 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +40.1 6.097561 +45.7 4.878049 +58.3 4.878049 +58.8 3.658537 +61 7.317073 +65.7 6.097561 +66.2 13.414634 +92.8 15.853659 +102.3 14.634146 +115.8 13.414634 +144 100 + +# SampleName = o-Hydroxyhippurate +# InChI = InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) +# InChIKey = ONJSZLXSECQROL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.8817680000152 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001000000000011010010100100010000010110001010001001100011000001110011010001011111111011111000000000000000000000000000 +42.2 0.116099 +59.1 0.154799 +65.1 2.012384 +74.1 1.528638 +93.1 100 +106.1 0.096749 +106.9 0.193498 +118.1 0.309598 +121.3 1.21904 +147.6 0.05805 +150.4 0.580495 + +# SampleName = HEPTANOIC ACID +# InChI = InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) +# InChIKey = MNWFXJYAOYHMED-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -92.10368800000879 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +43.4 3.846154 +53.5 5.769231 +57.4 7.692308 +81.1 44.230769 +83.2 25 +84.9 17.307692 +109.1 17.307692 +111.2 17.307692 +129 100 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.86617999998134 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +42 100 +55.7 2.247191 +57.1 4.868914 +58 47.565543 +67 19.850187 +69.7 3.370787 +71.3 11.985019 +72.8 1.872659 +74 57.677903 +81 2.247191 +82.1 25.842697 +83.5 2.621723 +84 72.284644 +85.8 7.865169 +97.2 2.996255 +99 7.490637 +100.7 9.363296 +108.2 2.247191 +109 27.340824 +127.1 43.071161 +128.1 7.490637 +145.6 1.498127 + +# SampleName = Isocitrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) +# InChIKey = ODBLHEXUDAPZAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.726595999998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +41.1 4.166667 +42.9 2.430556 +45.1 15.277778 +57.1 11.805556 +59.1 13.888889 +65.2 1.736111 +67.2 17.361111 +68.9 4.861111 +70.8 9.722222 +73 61.458333 +81.3 6.944444 +82.9 6.597222 +85.4 100 +87.4 8.333333 +93.1 27.430556 +97 2.430556 +99 6.25 +100.4 1.736111 +107.6 6.597222 +108.7 3.125 +111.1 16.666667 +116.7 2.777778 + +# SampleName = 2-Furoate +# InChI = InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) +# InChIKey = SMNDYUVBFMFKNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000000000010000000000001000000000000000000000000001001000000000010100001010001010100101001011000000000000000000000000000 +39 1.786681 +41.3 12.181917 +41.9 2.707093 +49.2 28.803465 +64.9 1.515972 +65.3 0.378993 +67.1 100 +78.7 0.433135 +83.1 0.324851 +96.3 0.216567 +110.9 1.570114 + +# SampleName = Isocitrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) +# InChIKey = ODBLHEXUDAPZAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.726595999998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +41 1.824818 +44.8 6.386861 +54.7 0.912409 +57.3 4.744526 +59.2 8.759124 +67.2 4.744526 +69 0.912409 +71.2 3.832117 +72.8 67.335766 +81 4.744526 +83.3 8.211679 +84.5 1.277372 +85.3 100 +86.9 10.218978 +93.1 23.540146 +96.8 2.007299 +99.4 9.489051 +100.4 1.277372 +100.8 5.474453 +102.8 2.189781 +108.3 0.912409 +108.9 7.116788 +111.2 79.744526 +113.4 2.554745 +116.9 10.583942 +120.2 0.547445 +126.6 12.773723 +128.7 2.737226 +137 1.642336 +142.7 1.277372 +145.1 2.554745 +155.1 3.284672 +170.9 1.094891 +173.1 2.007299 +191.4 46.350365 + +# SampleName = 8-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11) +# InChIKey = KDMSVYIHKLZKET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.66837199998236 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +41 9.574468 +42.9 7.446809 +44.7 11.702128 +55 39.361702 +59.2 7.446809 +81 10.638298 +83.4 19.148936 +85.4 12.765957 +108.8 18.085106 +111.2 64.893617 +113.4 100 +156.9 2.12766 +158.7 6.382979 + +# SampleName = Isocitrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) +# InChIKey = ODBLHEXUDAPZAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.726595999998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +44.6 0.553663 +59 0.72402 +73 5.153322 +85.2 16.609881 +86.7 1.362862 +92.2 0.170358 +92.8 1.575809 +97.7 0.212947 +101.1 0.76661 +108.9 1.107325 +111.2 39.054514 +116.9 9.028961 +126.7 2.129472 +129.2 5.877342 +145.3 1.064736 +147.3 0.76661 +152.8 0.085179 +155.1 10.136286 +157.2 0.170358 +158.2 0.553663 +171.1 0.212947 +173.1 8.773424 +191.3 100 + +# SampleName = Homocystine +# InChI = InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) +# InChIKey = ZTVZLYBCZNMWCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -47.87299200000916 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101100010000000010000001100000100011101011010000101110100011100101111111010010000000000000000000000000000 +58.8 0.510493 +60.5 0.283607 +96.7 0.283607 +100.7 0.226886 +103.1 0.907544 +114.8 0.170164 +117 1.871809 +129.1 0.39705 +130.9 0.283607 +132.1 6.636415 +133.6 1.588202 +147.1 0.510493 +165.7 0.340329 +184.9 0.737379 +205.4 1.985252 +206.3 1.928531 +207.4 7.317073 +210.3 0.170164 +223.4 0.907544 +229.2 0.567215 +231.3 0.39705 +249.2 1.077708 +267.2 100 + +# SampleName = 4-HYDROXY-3-METHOXYPHENYLACETIC ACID (2,5,6-D3,ALPHA,ALPHA-D2) +# InChI = InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) +# InChIKey = QRMZSPFSDQBLIX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000010000000110000000001001100011000000110011010001010110101101111000000000000000000000000000 +44.7 0.03199 +49 0.223928 +59 1.202815 +73 0.191939 +74.6 0.044786 +89.2 0.102367 +91.9 0.083173 +92.8 0.722969 +94.7 0.019194 +99.1 0.486244 +104.6 0.019194 +107.9 0.172745 +108.8 0.121561 +113.1 0.044786 +118.9 0.108765 +121.1 0.556622 +122.4 0.435061 +122.9 0.179143 +123.9 0.268714 +124.2 0.172745 +136 1.317978 +137.1 100 +141 0.147153 +144.8 0.06398 +150.8 0.81254 +166 0.057582 +181.1 97.818298 +199.6 0.03199 + +# SampleName = N-BENZOYL(D5) GLYCINE +# InChI = InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +# InChIKey = QIAFMBKCNZACKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714800001223 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001010010000100010000010100001010001001000011000001100001010001001111111011111000000000000000000000000000 +59.3 0.567802 +60.1 0.398416 +61.4 0.003579 +63.9 0.011929 +67.8 0.023857 +69.1 0.004771 +70.3 0.022664 +72.4 0.004771 +73.6 0.003579 +77 0.384102 +78 0.416309 +86 0.011929 +88.2 0.193244 +89.3 0.072765 +90.3 0.005964 +91.1 0.139565 +92.2 2.450138 +93.2 0.004771 +96 0.00835 +101.9 0.014314 +104.8 0.00835 +106.1 0.533209 +110.1 0.020279 +114.1 0.005964 +115 0.011929 +116 0.907768 +116.9 0.028629 +118.1 0.27913 +119.5 0.054872 +123.9 0.040557 +127.4 0.007157 +128 0.017893 +130.9 0.172965 +132.2 0.107358 +133.9 5.440643 +141.9 0.109743 +142.3 0.047714 +143.3 0.004771 +143.9 0.004771 +145.1 0.067993 +145.5 0.054872 +148 0.017893 +159.8 0.046522 +178.2 100 +187.9 0.003579 + +# SampleName = cis-4-Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 +# InChIKey = PMMYEEVYMWASQN-QWWZWVQMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +40.8 11.111111 +42.1 19.444444 +55 22.222222 +56.9 11.111111 +65.9 75 +67.9 30.555556 +71 66.666667 +72.6 25 +82.2 100 +84.3 66.666667 +130.4 13.888889 + +# SampleName = Indole-3-pyruvate +# InChI = InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) +# InChIKey = RSTKLPZEZYGQPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010000001100001000010001000000100000000111011000011000110100001010101110111101011111000000000000000000000000000 +30.9 0.298954 +58.4 0.896861 +65.8 3.736921 +82.7 0.44843 +95.5 0.44843 +97.2 2.092676 +98.1 2.541106 +113.5 0.896861 +115.2 100 +124.4 4.783259 +125.8 4.035874 +130.1 2.84006 +139.1 0.597907 +140.1 6.278027 +142.2 56.950673 +143.2 28.101644 +144.1 19.133034 +158.1 1.943199 +159 5.381166 +170.4 4.334828 +174.2 11.360239 +184.3 1.345291 +202.5 7.922272 + +# SampleName = Indole-3-pyruvate +# InChI = InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) +# InChIKey = RSTKLPZEZYGQPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010000001100001000010001000000100000000111011000011000110100001010101110111101011111000000000000000000000000000 +65.8 65.034965 +78.7 2.797203 +114 25.874126 +115.1 100 +125.6 1.398601 +142 9.79021 +143.7 12.587413 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.9 0.009714 +129.3 0.478434 +130 100 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59 0.886749 +72.7 0.101343 +78.9 100 +87.4 0.101343 +88.8 0.785407 +93.2 0.101343 +96.9 24.752977 +133.2 0.101343 +138.9 8.71548 +143.4 0.202686 +146.7 0.17735 +161.8 0.380035 +168.9 0.101343 +181.2 0.126678 +199.1 1.368128 +213.7 0.101343 +241.3 2.862934 +259 1.444135 + +# SampleName = 4-Hydroxy-3-methoxymandelate +# InChI = InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/f/h12H +# InChIKey = CGQCWMIAEPEHNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +58.8 0.269654 +91.7 0.145198 +96.9 0.145198 +107.8 0.145198 +108.4 0.062228 +109.1 0.103713 +114.7 0.186683 +119.1 0.165941 +136.1 1.472724 +137 100 +138 6.077577 +181.9 0.186683 + +# SampleName = 4-Hydroxy-3-methoxymandelate +# InChI = InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/f/h12H +# InChIKey = CGQCWMIAEPEHNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +120.9 0.043328 +137 0.420896 +138 3.497153 +151.1 0.037138 +152.7 0.767517 +195.8 0.018569 +197.2 100 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +41.7 2.484472 +45.3 6.832298 +58.7 3.726708 +82 8.695652 +130 100 + +# SampleName = 2-Hydroxy-4-methylpentanoate +# InChI = InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H +# InChIKey = LVRFTAZAXQPQHI-RXMQYKEDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824399998432 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000001000000000000010000000100100000001001000011000000100000010010010110101100010000000000000000000000000000 +45.2 12.048193 +51 18.072289 +66.9 33.73494 +69.1 100 +85.1 3.614458 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.48784400000727 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +45.8 0.347826 +59.4 5.73913 +59.9 4.869565 +61.5 3.304348 +89.9 0.347826 +93.5 10.086957 +111.4 0.347826 +116.1 2.434783 +144.3 100 + +# SampleName = 2-Hydroxy-4-methylpentanoate +# InChI = InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H +# InChIKey = LVRFTAZAXQPQHI-RXMQYKEDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824399998432 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000001000000000000010000000100100000001001000011000000100000010010010110101100010000000000000000000000000000 +35.2 0.223571 +45 3.034174 +58.1 0.447141 +59.1 0.926222 +69 69.306931 +72.9 0.670712 +74 0.415203 +82.9 1.916321 +85.2 100 +95.1 0.255509 +101.1 0.127755 +113.1 1.756627 +128.7 0.670712 +131.1 2.778665 + +# SampleName = N-Formylaspartate +# InChI = InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = MQUUQXIFCBBFDP-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001100010100000010000011100001010001001000011000100110000010000000111111010010000000000000000000000000000 +44.6 0.037419 +79.3 0.016631 +87.8 0.041577 +98 0.145518 +98.7 0.066523 +113.8 1.056045 +115.2 0.536338 +116.2 6.490105 +124.2 2.739897 +126.6 0.033261 +131.9 0.095626 +142 1.184933 +143.1 0.174622 +160.1 100 + +# SampleName = 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID +# InChI = InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H +# InChIKey = KSEBMYQBYZTDHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +46.2 0.122532 +59.2 2.069435 +94.9 0.530973 +96.8 2.668482 +101.2 0.068074 +116.9 0.176991 +118.7 0.136147 +129.4 0.122532 +132.8 0.108918 +134 3.144997 +146 1.606535 +146.9 0.136147 +149.3 3.117767 +156.8 0.081688 +178.4 1.933288 +193.4 100 + +# SampleName = Indole-3-pyruvate +# InChI = InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) +# InChIKey = RSTKLPZEZYGQPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010000001100001000010001000000100000000111011000011000110100001010101110111101011111000000000000000000000000000 +58.9 0.623936 +97.1 0.737379 +97.9 1.247873 +101.1 0.39705 +115.1 8.508225 +123.8 0.737379 +125.2 6.863301 +125.9 24.049915 +128.6 0.113443 +130.4 0.39705 +132.6 0.226886 +139.1 0.567215 +140.1 5.218378 +142 8.111174 +142.8 29.892229 +144.3 2.041974 +158.6 0.907544 +159 2.66591 +170.2 4.424277 +174.4 20.022689 +184.2 4.140669 +202.2 100 + +# SampleName = META-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = IJFXRHURBJZNAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +45.3 2.66535 +59 7.601185 +59.9 0.29615 +70.9 0.493583 +77.4 0.394867 +82.3 0.987167 +85 0.493583 +91.1 0.394867 +93.2 100 +99.6 0.5923 +99.9 0.987167 +102.1 2.764067 +115.2 2.764067 +119.2 0.789733 +123 0.5923 +127.6 1.085884 +128.1 1.085884 +129.8 0.394867 +137 15.992103 +143.1 0.987167 +146.2 2.66535 +158.3 1.382034 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.66701999998577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +42 100 +46.1 32.608696 +91.8 30.434783 +93.8 60.869565 +108.2 69.565217 +109 10.869565 +136.7 21.73913 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.86617999998134 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +41.1 8.99654 +42 100 +45 1.730104 +56.1 2.076125 +57.9 29.065744 +73.9 6.228374 +82.2 6.228374 +84.3 9.342561 +85.8 2.076125 +127.4 3.114187 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -73.49348399998235 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +45.5 0.100746 +59.1 0.261938 +103.1 0.402982 +116.9 0.44328 +134.9 2.095507 +146.2 0.483578 +165.1 0.100746 +173.2 0.584324 +205.6 0.866411 +206.4 0.604473 +207.5 2.01491 +221.5 0.423131 +223.4 0.44328 +229.1 6.306669 +230.9 9.873061 +235.3 0.120895 +249.4 0.181342 +251.6 0.141044 +267.2 100 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.53026400004137 +# MSLevel = MS2 +# IonizedPrecursorMass = 306 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +59.3 22.105263 +61.9 3.157895 +74.1 13.684211 +85.8 8.421053 +95.4 5.263158 +97.4 8.421053 +98.7 23.157895 +102.9 7.368421 +109.8 8.421053 +112.2 4.210526 +126.9 6.315789 +128 100 +129.5 7.368421 +134.8 6.315789 +140.6 21.052632 +141.8 11.578947 +143.1 86.315789 +143.4 24.210526 +145 12.631579 +146.4 11.578947 +154.5 5.263158 +159.6 4.210526 +167.1 10.526316 +167.3 6.315789 +170.6 4.210526 +176.3 5.263158 +179.1 21.052632 +181 6.315789 +192.1 3.157895 +210.3 12.631579 +253.9 3.157895 +272.2 5.263158 +306.8 21.052632 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714800001223 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +116.1 38.235294 +144.1 100 + +# SampleName = META-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = IJFXRHURBJZNAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +44.8 77.777778 +59.4 61.111111 +93.1 100 +95.7 33.333333 +101.9 16.666667 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.12232000000085 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +41.9 4.92228 +58.8 20.466321 +59.5 2.331606 +137.4 1.554404 +139.8 1.036269 +165.9 2.072539 +180 10.362694 +181.2 100 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.66701999998577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +94.1 15.169964 +108.1 0.710299 +122.9 1.116185 +137.1 16.793506 +138.2 100 + +# SampleName = Homogenentisic acid +# InChI = InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) +# InChIKey = IGMNYECMUMZDDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000000001001100011000000110011010001010110101001111000000000000000000000000000 +65.5 0.095034 +67.4 0.095034 +78.8 0.237586 +79.9 0.593965 +92.8 0.665241 +95 0.308862 +107.9 28.058921 +121.3 5.036826 +122.1 100 +122.9 3.183654 + +# SampleName = Isoguvacine +# InChI = InChI=1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H +# InChIKey = KRVDMABBKYMBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000001100000100010001100000011100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +52.9 1.554404 +69.1 100 +81.8 2.072539 +92.8 2.072539 +97.2 8.290155 +126 6.217617 + +# SampleName = 8-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11) +# InChIKey = KDMSVYIHKLZKET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.66837199998236 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +41.2 53.846154 +55.3 100 + +# SampleName = Glyoxylate +# InChI = InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) +# InChIKey = HHLFWLYXYJOTON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 73 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000001001000000000100100000010000000100101000010000000000000000000000000000 +43 0.05713 +45.1 3.119287 +72.4 2.056673 +73 100 +84.4 0.091408 + +# SampleName = DODECANOIC ACID +# InChI = InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) +# InChIKey = POULHZVOKOAJMA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.3540080000039 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +37.3 70 +45.1 100 +54.5 60 +74.4 80 +79.1 50 +79.3 40 +96.8 20 + +# SampleName = 3-Hydroxy-3-Methylglutaric acid +# InChI = InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = NPOAOTPXWNWTSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010100000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +41.2 1.004184 +55.2 2.845188 +57.3 100 +59.2 25.732218 +74.2 0.376569 +81.2 17.154812 +99.1 22.343096 +101.2 10.962343 +103.3 0.83682 +125.3 0.209205 +160.7 0.753138 + +# SampleName = 2-Hydroxy-4-methylpentanoate +# InChI = InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H +# InChIKey = LVRFTAZAXQPQHI-RXMQYKEDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824399998432 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000001000000000000010000000100100000001001000011000000100000010010010110101100010000000000000000000000000000 +35 0.190103 +44.8 1.056751 +59.3 0.26279 +69.1 2.577579 +71.3 0.078278 +73.2 0.17333 +74.4 0.04473 +83.2 0.095052 +85.2 100 +92.8 0.016774 +95 0.184512 +98.7 0.08946 +99 0.067095 +101 0.162147 +103 0.022365 +113.1 3.024881 +128.8 1.414593 +131 53.732178 + +# SampleName = GLUTARIC ACID +# InChI = InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) +# InChIKey = JFCQEDHGNNZCLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +41.1 100 +59 58.878505 +69.3 22.429907 +70.7 5.607477 +87.1 45.794393 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.6596319999885 +# MSLevel = MS2 +# IonizedPrecursorMass = 378 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +170.7 2.272727 +185.1 2.597403 +199.3 8.116883 +245.5 4.545455 +296.1 1.623377 +302.6 1.948052 +318.4 4.220779 +342.6 3.246753 +378.3 100 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -232.95426399999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 279 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.1 2.118201 +71 0.043584 +73.6 0.061018 +78.6 0.069735 +83.1 0.244073 +96.9 0.27894 +106.5 0.061018 +109 0.052301 +111.4 0.034868 +112.7 0.087169 +115.1 0.061018 +120.7 0.034868 +122.5 0.104603 +125.3 0.043584 +134.1 0.069735 +141 0.052301 +145.1 0.017434 +157.2 0.331241 +160.9 0.078452 +175 0.078452 +179 0.13947 +205.5 0.191771 +219.5 2.266388 +220.3 0.052301 +233 0.122036 +243.5 0.261506 +259.3 0.244073 +261.1 2.606346 +279.1 17.398884 +279.4 100 + +# SampleName = Indole-3-ethanol +# InChI = InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 +# InChIKey = MBBOMCVGYCRMEA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.78797200000531 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000110000001100001000010011000100100000100110011000011000011100001001101101011100011111000000000000000000000000000 +40.4 1.992032 +43.1 12.350598 +57.4 2.788845 +65.8 0.796813 +116.3 100 +128 58.565737 +129.9 27.49004 +139.9 7.968127 +142 20.717131 +159.6 1.992032 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.6596319999885 +# MSLevel = MS2 +# IonizedPrecursorMass = 378 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +73.9 36.842105 +92.8 21.052632 +96.8 63.157895 +100.5 31.578947 +116.6 31.578947 +127 31.578947 +127.8 73.684211 +134.8 21.052632 +143.2 100 +153.1 31.578947 +162.7 15.789474 +179.3 31.578947 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.6596319999885 +# MSLevel = MS2 +# IonizedPrecursorMass = 378 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +79.2 17.391304 +85.7 17.391304 +93.2 17.391304 +96.7 60.869565 +116.9 73.913043 +127.6 56.521739 +131.7 100 +143.2 43.478261 +145.3 21.73913 +159.6 34.782609 +160.6 8.695652 +172.4 26.086957 +178.8 43.478261 +184.8 8.695652 +198.2 13.043478 +210.2 60.869565 +222 17.391304 +254.5 34.782609 +272.2 39.130435 + +# SampleName = 3-INDOLEBUTYRIC ACID +# InChI = InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) +# InChIKey = JTEDVYBZBROSJT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +58.9 24.347826 +70.9 2.173913 +72.7 3.043478 +116.3 100 +128.7 3.913043 +129 6.956522 +130.2 6.086957 +142 4.347826 +156 5.869565 +158 16.956522 +184.3 4.782609 +202 9.130435 + +# SampleName = Loganate +# InChI = InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 +# InChIKey = JNNGEAWILNVFFD-CDJYTOATSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -129.6709679999708 +# MSLevel = MS2 +# IonizedPrecursorMass = 375 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001000100000100000011100001011010011001100100010001001001100011000011110010110001011110101100111000000000000000000000000000 +69.4 0.157027 +87.2 0.209369 +89.3 1.57027 +95 0.314054 +99 1.884323 +100.7 0.575766 +106.9 0.785135 +113 3.61162 +118.8 2.983512 +125.1 1.099189 +131.1 0.44491 +143.1 0.340225 +149.3 0.523423 +151.3 0.706621 +161.1 1.648783 +169 10.049725 +179.3 2.538602 +213.2 75.739335 +281.4 0.183198 +374.9 15.833551 +375.5 100 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75240000001122 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +42 100 +89.9 0.617556 +92.3 0.11763 +117.4 0.485223 +118.1 26.451992 +146 2.308484 + +# SampleName = Loganate +# InChI = InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 +# InChIKey = JNNGEAWILNVFFD-CDJYTOATSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -129.6709679999708 +# MSLevel = MS2 +# IonizedPrecursorMass = 375 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001000100000100000011100001011010011001100100010001001001100011000011110010110001011110101100111000000000000000000000000000 +74.5 0.037495 +178.7 0.028121 +213.2 0.853018 +314.9 0.168729 +374.9 15.298088 +375.4 100 + +# SampleName = Malate +# InChI = InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = BJEPYKJPYRNKOW-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247292000021616 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000011000000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +26.9 0.274725 +35.4 0.457875 +42.9 18.864469 +45.1 3.479853 +59.3 5.860806 +71 100 +73 40.29304 +86.9 1.098901 +89.2 4.304029 +113.9 0.274725 +114.9 19.230769 +132.3 0.641026 +133.1 1.373626 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -396.50990399991315 +# MSLevel = MS2 +# IonizedPrecursorMass = 821 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +118.9 2.733119 +154.7 0.482315 +213 1.286174 +264.8 0.321543 +367.5 0.96463 +491 0.241158 +640.8 0.160772 +821.8 100 + +# SampleName = 4-HYDROXY-3-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) +# InChIKey = WKOLLVMJNQIZCI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +41.2 20 +45.4 4.285714 +62.7 7.142857 +65 100 +78.6 8.571429 +91 31.428571 +108 58.571429 + +# SampleName = Malate +# InChI = InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = BJEPYKJPYRNKOW-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247292000021616 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000011000000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +42.9 1.454624 +44.9 0.282241 +59 1.150673 +71 43.161094 +73.1 9.140252 +74.6 0.130265 +86.9 1.910551 +89.2 7.533652 +92.4 0.065132 +97.1 0.521059 +105.1 0.195397 +114.9 100 +133 22.297004 + +# SampleName = Isethionate +# InChI = InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) +# InChIKey = SUMDYPCJJOFFON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 8.59632800001009 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001100000111000000000001010100100100000100000101000111000101110000011100001010101000010000000000000000000000000000 +79.2 1.119403 +79.9 100 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -43.773592000007966 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +46.9 100 +73.1 0.769971 +86.2 0.481232 +100.2 11.164581 +115.1 7.98845 +147.9 11.645813 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.01113599999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +59.3 31.862745 +69.5 3.921569 +74 100 +78.3 2.941176 +82 1.960784 +84.4 0.980392 +86.3 10.294118 +88.8 2.941176 +97.7 6.862745 +106.9 1.470588 +135.1 2.45098 +194.1 1.960784 + +# SampleName = 2-Isopropylmalic acid +# InChI = InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) +# InChIKey = BITYXLXUCSKTJS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.197483999990254 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010000000000000011000000000000010000000100010000001001000011000100110000010010010110101100010000000000000000000000000000 +44.9 0.049294 +58 0.010563 +59 1.147847 +68.9 0.517587 +70.9 1.038696 +85.1 29.731347 +86.9 0.10563 +93.1 0.158445 +97.2 0.010563 +112.3 0.049294 +113 35.104398 +115.1 100 +124.3 0.014084 +128.8 4.971656 +131 9.471497 +133.2 0.052815 +141.8 0.014084 +155.2 0.010563 +157.2 10.098236 +175 50.163727 + +# SampleName = Ketovaline +# InChI = InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) +# InChIKey = QHKABHOOEWYVLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000000000000000000000000000100000000001001000000000100100000010010010100101100010000000000000000000000000000 +58.9 0.271739 +70.9 7.254086 +85.1 0.011563 +87.3 0.158033 +97 0.084798 +114.1 0.063599 +115.1 100 +132.8 0.009636 + +# SampleName = 3,4,5-TRIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) +# InChIKey = LNTHITQWFMADLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247291999993195 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +97.1 0.058258 +100.8 0.023303 +123.5 0.023303 +125 3.180891 +127.1 0.075736 +136.9 0.046606 +141.3 0.040781 +150.6 0.023303 +167.1 0.017477 +168.6 6.967667 +169.1 100 + +# SampleName = 4-Methyl-2-oxopentanoate +# InChI = InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) +# InChIKey = BKAJNAXTPSGJCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000001000000000000000000000100100000001001000001000100100000010010010110101100010000000000000000000000000000 +35.3 0.012622 +45.2 0.017671 +56.9 0.030294 +57.8 0.055539 +58.8 0.053014 +70.7 0.010098 +83.3 0.010098 +85.1 5.488236 +96.7 0.05049 +101.4 0.093406 +110.9 0.108553 +128.5 5.27113 +129 100 + +# SampleName = Mannose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6u/m1/s1/f/h11-12H +# InChIKey = NBSCHQHZLSJFNQ-QTVWNMPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59 0.1958 +94.7 0.047262 +97 1.667679 +139 0.11478 +143.3 0.020255 +161.1 0.074269 +169.3 0.35109 +176.9 0.11478 +199.4 1.728445 +223.5 0.087773 +241.4 0.047262 +259.1 100 + +# SampleName = 4-Methyl-2-oxopentanoate +# InChI = InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) +# InChIKey = BKAJNAXTPSGJCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000001000000000000000000000100100000001001000001000100100000010010010110101100010000000000000000000000000000 +41.2 3.718593 +57.1 6.934673 +58.2 4.824121 +59.1 8.241206 +69.4 0.40201 +71.3 0.703518 +80.9 0.603015 +83.2 3.517588 +84.5 1.005025 +85.3 93.969849 +96.7 0.201005 +100.8 3.21608 +110.4 0.703518 +111.2 2.914573 +129.2 100 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252800000926 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +114.2 11.627907 +115.1 11.627907 +128 100 +130.7 9.302326 + +# SampleName = Homoarginine +# InChI = InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 +# InChIKey = QUOGESRFPZDMMT-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.0497519999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001001010000001100100001100101111111010010000000000000000000000000000 +41.2 54.901961 +57.8 9.803922 +97.3 11.764706 +99 1.960784 +108.2 4.901961 +128.4 3.921569 +145.4 100 + +# SampleName = threo-b-Hydroxyaspartate +# InChI = InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10) +# InChIKey = YYLQUHNPNCGKJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000001000010000010100000000000000100000000011001000010000100110000010100110101111010010000000000000000000000000000 +41.8 7.291667 +58.2 5.208333 +64.9 27.083333 +72.9 29.166667 +77.2 47.916667 +85.9 16.666667 +92.2 100 +104 16.666667 +104.9 22.916667 +115 9.375 +120.2 17.708333 +133.2 27.083333 +147.7 46.875 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -84.39251600003672 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +58.8 0.037802 +81.8 0.100806 +92.9 0.063004 +99 0.15121 +107.1 1.738911 +107.9 2.457157 +133 13.079637 +148.8 0.113407 +150.2 100 +191.6 0.075605 +206 0.113407 +282.1 1.474294 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.86617999998134 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +40.1 3.468208 +41 11.560694 +42.2 100 +44.9 1.156069 +57.4 8.092486 + +# SampleName = D-Glu +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = WHUUTDBJXJRKMK-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.8817680000152 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +35 0.207062 +56.2 0.196164 +59 0.087184 +70.8 0.043592 +71.2 0.043592 +72.9 0.119878 +74.2 0.479512 +82 0.10898 +84.1 1.176983 +85.1 0.98082 +100.3 0.425022 +101.3 0.860942 +102.1 100 +110.2 0.174368 +117.9 0.348736 +128 41.390584 +128.6 0.795554 +146 18.450305 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.472256000001835 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +26.1 100 +59.1 47.407407 +73.1 7.407407 +78.8 22.222222 +79.3 4.444444 +96.7 4.444444 +153.9 14.074074 +154.8 26.666667 +155.1 32.592593 + +# SampleName = 3-INDOLEBUTYRIC ACID +# InChI = InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) +# InChIKey = JTEDVYBZBROSJT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +59.2 30.555556 +116.3 100 +142.3 8.333333 + +# SampleName = 3-INDOLEBUTYRIC ACID +# InChI = InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) +# InChIKey = JTEDVYBZBROSJT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +59.2 24.867725 +78.6 1.587302 +116.2 100 +127.7 2.645503 +130.2 5.291005 +142 5.291005 +155.7 4.761905 + +# SampleName = Indole-3-acetamide +# InChI = InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) +# InChIKey = ZOAMBXDOGPRZLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -72.03694000000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001001000010000001110001000010011000011100001010110011000011000010100101000101100011100011111000000000000000000000000000 +42.2 0.812959 +44.2 0.096351 +59.2 0.054197 +60.9 0.018066 +70.8 0.012044 +73.4 0.042153 +74.7 0.042153 +78.7 0.150548 +85.3 0.024088 +87.3 0.060219 +92.9 0.120438 +111.2 0.108395 +115.7 0.078285 +127.2 0.078285 +128.2 5.202939 +130 100 +136.9 0.457666 +142.8 0.228833 +146.4 1.439239 +155.1 0.078285 +171.7 0.024088 +173.2 85.28845 +216.8 0.048175 + +# SampleName = 3-INDOLEBUTYRIC ACID +# InChI = InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) +# InChIKey = JTEDVYBZBROSJT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +59.3 7.13628 +73.3 0.414365 +85.4 0.184162 +116.1 27.209945 +129.3 1.565378 +130 0.322284 +142.2 3.222836 +156.4 0.92081 +158.2 25.230203 +166.3 0.276243 +169.4 0.276243 +184 2.302026 +202.1 100 + +# SampleName = Indole-3-acetamide +# InChI = InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) +# InChIKey = ZOAMBXDOGPRZLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -72.03694000000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001001000010000001110001000010011000011100001010110011000011000010100101000101100011100011111000000000000000000000000000 +42.3 7.741935 +43.9 1.715185 +59.1 0.110149 +72.6 0.047207 +78.9 0.173092 +85.1 0.047207 +86.9 0.141621 +93 0.692368 +94.9 0.047207 +111 0.078678 +116.1 1.321794 +127.4 0.833989 +128.2 46.687648 +128.6 2.391817 +130 100 +130.8 0.267506 +136.6 0.078678 +143.2 1.164437 +145.3 0.188828 +146 1.416208 +157.4 0.283242 +173.1 5.932337 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -73.4339080000268 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +130.1 0.127779 +132.6 0.153335 +133.9 0.178891 +169.7 0.191669 +170 0.523895 +196.5 0.293892 +213.4 0.127779 +214.3 100 + +# SampleName = 3-Hydroxy-3-Methylglutaric acid +# InChI = InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = NPOAOTPXWNWTSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010100000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +57.5 0.32821 +58.8 0.093774 +81.5 0.302162 +92.6 0.041678 +99 9.101328 +100.8 5.110706 +103.2 0.067726 +114.9 0.036468 +117.3 0.098984 +125 5.975514 +143.4 0.286533 +161.1 100 + +# SampleName = Isethionate +# InChI = InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) +# InChIKey = SUMDYPCJJOFFON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 8.59632800001009 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001100000111000000000001010100100100000100000101000111000101110000011100001010101000010000000000000000000000000000 +64.7 0.622568 +80.1 100 +95.2 1.322957 +106.7 1.011673 + +# SampleName = 2-Isopropylmalic acid +# InChI = InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) +# InChIKey = BITYXLXUCSKTJS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.197483999990254 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010000000000000011000000000000010000000100010000001001000011000100110000010010010110101100010000000000000000000000000000 +44.6 0.005823 +58.9 0.020379 +85.2 0.242605 +87 0.008734 +93 0.084427 +97 0.007763 +98.7 0.003882 +113.2 0.446394 +115.4 2.059235 +117.3 0.006793 +128.8 0.473566 +131.1 0.142652 +139 0.006793 +157.3 0.394962 +175.2 100 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -73.4339080000268 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +42.8 0.14892 +64.9 0.744602 +66 1.191363 +67.4 0.372301 +78.7 3.276247 +81.8 0.14892 +90.2 1.042442 +90.8 0.744602 +92.1 6.999255 +105 0.297841 +105.8 13.62621 +107.1 15.785555 +114.8 0.297841 +116.9 10.126582 +117.5 2.978407 +119.1 1.712584 +120.8 0.446761 +127.8 0.22338 +130.3 0.670141 +132 46.016381 +133.1 100 +134 38.421445 +141.9 1.712584 +142.8 1.042442 +143.8 2.382725 +145.7 0.967982 +158.3 0.297841 +160.1 0.670141 +169.2 1.116902 +169.7 2.233805 +170.5 0.967982 +184.3 1.116902 +196.2 0.744602 + +# SampleName = 2-Isopropylmalic acid +# InChI = InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) +# InChIKey = BITYXLXUCSKTJS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.197483999990254 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010000000000000011000000000000010000000100010000001001000011000100110000010010010110101100010000000000000000000000000000 +41 2.941176 +43.4 0.245098 +44.9 1.27451 +57.1 0.686275 +59 19.264706 +69.2 4.068627 +71.1 6.029412 +79.3 0.441176 +83.4 0.833333 +85.2 100 +87.1 1.960784 +113.1 10.294118 +114.9 20.539216 +130.7 0.441176 + +# SampleName = 2-(4-Hydroxyphenyl)propionate +# InChI = InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) +# InChIKey = ZHMMPVANGNPCBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000110000000001001100010000000100011010001010100101101111000000000000000000000000000 +59 2.634731 +70.9 2.275449 +75.3 1.916168 +78.7 1.077844 +91 1.197605 +91.9 0.598802 +93 48.502994 +104.8 0.598802 +106 8.862275 +119 100 +121.1 8.742515 +132.5 0.239521 +149.1 3.113772 +149.3 1.437126 +150.1 2.994012 +165.1 1.197605 + +# SampleName = 2-Isopropylmalic acid +# InChI = InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) +# InChIKey = BITYXLXUCSKTJS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.197483999990254 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010000000000000011000000000000010000000100010000001001000011000100110000010010010110101100010000000000000000000000000000 +41.2 0.132333 +45.1 0.507278 +57 0.022056 +59 7.598147 +69 3.396559 +70.9 8.469343 +78.9 0.044111 +84.5 0.242611 +85.3 74.228055 +87.2 0.716806 +93.1 0.121306 +113.1 37.384208 +115.1 100 +128.9 0.84914 +130.9 4.664755 +157 1.235112 +175.3 0.981473 + +# SampleName = 2-Isopropylmalic acid +# InChI = InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) +# InChIKey = BITYXLXUCSKTJS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.197483999990254 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010000000000000011000000000000010000000100010000001001000011000100110000010010010110101100010000000000000000000000000000 +41.3 36.082474 +45.3 4.467354 +57.1 3.092784 +59 41.580756 +69.1 8.591065 +83.2 2.749141 +85.3 100 +112.9 1.718213 +114.9 3.780069 + +# SampleName = Isocitrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) +# InChIKey = ODBLHEXUDAPZAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.726595999998153 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +39 10.958904 +41.3 16.438356 +43.1 19.178082 +45.1 50.684932 +55 10.958904 +57.4 24.657534 +59.1 30.136986 +64.3 5.479452 +67 28.767123 +68.9 12.328767 +73 68.493151 +81.8 15.068493 +83.2 10.958904 +85.5 100 +86.9 8.219178 +93 56.164384 +99.3 8.219178 +108 23.287671 + +# SampleName = ISOBUTYRIC ACID +# InChI = InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) +# InChIKey = KQNPFQTWMSNSAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000001001000000000000100000000010000100101100010000000000000000000000000000 +41.1 0.44843 +43.1 1.644245 +87.3 100 + +# SampleName = Gluconate +# InChI = InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 +# InChIKey = RGHNJXZEOKUKBD-SQOUGZDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.02672399999619 +# MSLevel = MS2 +# IonizedPrecursorMass = 195 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +43.2 8.169014 +44.7 9.014085 +46.7 6.197183 +55.2 11.267606 +57.1 43.943662 +59.2 76.901408 +71.1 12.112676 +72.9 9.859155 +75.2 100 +83.8 3.661972 +85.4 2.816901 +87 1.690141 + +# SampleName = 3-METHYLBUTANOIC ACID +# InChI = InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) +# InChIKey = GWYFCOCPABKNJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80355999999654 +# MSLevel = MS2 +# IonizedPrecursorMass = 101 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000010000000100100000001001000001000000100000000010000110101100010000000000000000000000000000 +72.7 0.027301 +83 0.027301 +100.9 100 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 36.734819999992396 +# MSLevel = MS2 +# IonizedPrecursorMass = 306 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +57.3 2.59901 +59.1 3.094059 +59.9 0.618812 +65.6 0.247525 +71.9 2.970297 +73.6 0.990099 +74.6 2.846535 +76.7 0.247525 +78.8 8.663366 +91 1.237624 +92.4 2.722772 +92.7 1.237624 +97 4.950495 +103.1 5.940594 +107.1 1.732673 +119.1 3.341584 +126.7 100 +130.9 0.618812 +131.9 1.361386 +147 7.178218 +164.1 6.311881 + +# SampleName = 3-Indoxyl sulfate +# InChI = InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) +# InChIKey = BXFFHSIDQOFMLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.302704000015865 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100010101000101000000010000100000011100011001100000110000000110111100110000110110011010101110001101011111000000000000000000000000000 +45.8 0.844511 +76.9 0.099354 +79.9 33.73075 +80.9 38.301043 +91.7 0.447094 +100.9 0.34774 +114.9 0.149031 +120.3 0.894188 +121.7 0.298063 +128.7 0.993542 +130.1 1.738698 +132 22.60308 +148.2 0.943865 +165.5 1.490313 +165.9 0.645802 +168.6 0.198708 +179.1 0.298063 +212 100 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +41.7 60 +71.6 100 + +# SampleName = Isonicotinate hydrazide +# InChI = InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +# InChIKey = QRXWMOHMRWLFEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.63584400000332 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010011000000000000001000000010110010000000000010000001000110100000010000010000101000101100101010011111000000000000000000000000000 +57 0.649174 +58.9 0.05881 +60 0.01131 +75.8 0.045239 +78 0.029405 +91.8 0.074644 +108 0.022619 +120.1 0.013572 +136.1 100 + +# SampleName = Itaconate +# InChI = InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) +# InChIKey = LVHBHZANLOWSRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +34.9 0.041078 +40.9 0.020539 +45.2 0.020539 +72.8 0.089001 +83.1 0.047924 +85.2 44.076267 +91.4 0.445007 +93.1 0.027385 +97.1 0.06504 +98.7 0.006846 +111.3 0.201965 +127.2 0.017116 +129 100 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75240000001122 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +41 0.1946 +42.2 100 +90.3 0.24325 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.85059200000433 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +41.1 0.050317 +84.2 0.050317 +98.3 0.040254 +100 0.201268 +101.3 0.130824 +102 44.309148 +104.1 0.080507 +125.9 1.03653 +127 4.095804 +144 100 +161.8 0.020127 + +# SampleName = 3-Indoxyl sulfate +# InChI = InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) +# InChIKey = BXFFHSIDQOFMLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.302704000015865 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100010101000101000000010000100000011100011001100000110000000110111100110000110110011010101110001101011111000000000000000000000000000 +45.9 1.190476 +63.6 1.116071 +65 0.967262 +77 7.96131 +80 100 +81 18.526786 +92.3 2.752976 +92.5 0.818452 +104.1 6.473214 +131 0.372024 +132 11.607143 +141 1.41369 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -77.85059200000433 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +41 1.002722 +58 0.415413 +58.8 0.085948 +59.7 0.057298 +83.5 7.147973 +84.1 1.40381 +85.4 0.171895 +96.2 0.028649 +98.1 0.085948 +100.1 0.229194 +102 100 +103.9 0.128921 +109.2 0.071623 +126.8 1.017046 +144.1 4.010887 + +# SampleName = 2-Oxoadipate +# InChI = InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) +# InChIKey = FGSBNBBHOZHUBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +41.3 24.479167 +43.1 25.520833 +59.2 100 +69.2 8.333333 +96.9 1.5625 + +# SampleName = 2-Oxoadipate +# InChI = InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) +# InChIKey = FGSBNBBHOZHUBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +41.2 2.766252 +43.1 7.46888 +59.2 100 +69.4 6.224066 +70.8 2.904564 +87.3 8.298755 +96.8 3.181189 +101.5 0.968188 +114.8 2.351314 +158.5 0.55325 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +44.9 13.274336 +66.1 9.734513 +71.9 6.19469 +78.7 2.654867 +81.9 20.353982 +84.2 14.159292 +130 100 + +# SampleName = Isoguvacine +# InChI = InChI=1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H +# InChIKey = KRVDMABBKYMBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000001100000100010001100000011100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +34.7 25 +69 100 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.25168800000483 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +69 1.239426 +71 0.05902 +73.4 0.078694 +85 0.019673 +98.9 0.127877 +101 0.354122 +113.1 14.391108 +114.9 0.078694 +126.7 0.098367 +144.6 12.453276 +145.1 100 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75240000001122 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +41.7 0.006732 +92.1 0.007855 +117.9 5.083034 +144.6 0.038151 +145.7 17.701975 +146.1 100 + +# SampleName = Isoguvacine +# InChI = InChI=1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H +# InChIKey = KRVDMABBKYMBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000001100000100010001100000011100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +69 100 +92.7 3.883495 + +# SampleName = L-(+)-Lactic acid +# InChI = InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = JVTAAEKCZFNVCJ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100000010000010100101100010000000000000000000000000000 +41.3 47.560976 +43.2 100 + +# SampleName = L-(+)-Lactic acid +# InChI = InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = JVTAAEKCZFNVCJ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100000010000010100101100010000000000000000000000000000 +43.2 37.784257 +44.9 6.180758 +58.8 1.166181 +71.1 3.381924 +86.9 3.090379 +89 100 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -288.1776959999911 +# MSLevel = MS2 +# IonizedPrecursorMass = 425 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +168.7 0.604839 +205.3 0.806452 +365.3 0.806452 +425.5 100 + +# SampleName = L-(+)-Lactic acid +# InChI = InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = JVTAAEKCZFNVCJ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100000010000010100101100010000000000000000000000000000 +43.2 0.387938 +45.1 0.171972 +56.9 0.023996 +59.3 0.211966 +61 0.047992 +71.2 0.159974 +87.1 0.143977 +89 100 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -234.74515599997403 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +74 0.900322 +105.8 0.192926 +114.7 0.643087 +119.1 7.33119 +126.4 0.836013 +129.2 4.823151 +134.1 0.643087 +135.9 2.186495 +141.2 0.257235 +152.4 0.450161 +160 0.836013 +162.5 0.514469 +163.1 6.045016 +168.1 0.643087 +168.8 0.257235 +180.3 100 +181.2 0.836013 +182.3 1.92926 +187.1 0.707395 +195.2 0.192926 +197.1 1.157556 +199.5 1.028939 +202.4 0.450161 +218.5 0.836013 +223.4 0.321543 +224.5 2.122186 +225.1 24.180064 +232.1 1.028939 +242.3 42.572347 +245.1 0.96463 +249.4 9.196141 +256.4 6.430868 +293.6 0.836013 +300.7 9.77492 +362.4 26.302251 +406.7 58.327974 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252800000926 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +59.2 0.019566 +127.9 0.18783 +129.3 0.430444 +130.1 55.272941 +174.1 100 +192.3 0.035218 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.472256000001835 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +26.2 0.0275 +59 0.113547 +73.3 0.012419 +97.3 0.004435 +111.4 0.040806 +136.9 0.023951 +154 0.020403 +155.1 100 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.472256000001835 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +26.3 24.637681 +59.2 16.908213 +66.9 0.241546 +72.8 4.227053 +79 2.173913 +84.4 0.483092 +95.1 0.724638 +96.9 3.623188 +109.1 0.966184 +111.1 2.536232 +112.8 0.483092 +122.5 0.241546 +155 100 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75240000001122 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +42 6.61964 +73.7 0.0139 +90 0.017374 +91.9 0.347488 +103.5 0.00695 +118 100 +143.9 0.017374 +145.7 5.34436 +146 37.156856 + +# SampleName = Serine O-sulfate +# InChI = InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = LFZGUGJDVUUGLK-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.868056000006618 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000001100101100000101000100000000001000111000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +34.9 1.094891 +74 6.386861 +80.2 24.817518 +91.9 1.459854 +97.1 100 +106.3 2.007299 +132.1 4.744526 +133.1 8.029197 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 36.734819999992396 +# MSLevel = MS2 +# IonizedPrecursorMass = 306 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +118.8 1.020734 +126.9 2.503987 +132.9 0.047847 +140.7 0.334928 +141.6 0.829346 +163.8 0.111643 +204.1 0.239234 +224.4 0.972887 +243.9 0.510367 +244.9 0.143541 +246.3 3.620415 +262.1 2.663477 +268.2 0.207337 +286.9 0.079745 +288.9 0.223285 +306.3 100 + +# SampleName = Isethionate +# InChI = InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) +# InChIKey = SUMDYPCJJOFFON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 8.59632800001009 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001100000111000000000001010100100100000100000101000111000101110000011100001010101000010000000000000000000000000000 +34.7 0.071891 +79.8 0.215672 +88.8 0.143781 +94.7 0.700935 +107 0.143781 +123 0.071891 +123.5 0.089863 +125.1 100 + +# SampleName = Isonicotinate hydrazide +# InChI = InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +# InChIKey = QRXWMOHMRWLFEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.63584400000332 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010011000000000000001000000010110010000000000010000001000110100000010000010000101000101100101010011111000000000000000000000000000 +42.3 100 +78.1 21.020408 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75240000001122 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +42.2 100 +89.8 0.354667 +118 0.951153 + +# SampleName = 3-METHYLBUTANOIC ACID +# InChI = InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) +# InChIKey = GWYFCOCPABKNJV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80355999999654 +# MSLevel = MS2 +# IonizedPrecursorMass = 101 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000010000000100100000001001000001000000100000000010000110101100010000000000000000000000000000 +57.1 1.222707 +100.9 100 + +# SampleName = 4-Hydroxymandelate +# InChI = InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1 +# InChIKey = YHXHKYRQLYQUIH-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +58.7 5.882353 +76.6 8.823529 +78.7 17.647059 +91.3 5.882353 +93 11.764706 +95.4 8.823529 +108.3 14.705882 +121.3 100 +121.5 17.647059 +123.2 29.411765 + +# SampleName = ISOBUTYRIC ACID +# InChI = InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) +# InChIKey = KQNPFQTWMSNSAP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000000100000000001001000000000000100000000010000100101100010000000000000000000000000000 +43 0.316533 +68.8 0.024349 +87.1 100 + +# SampleName = Indole-3-ethanol +# InChI = InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 +# InChIKey = MBBOMCVGYCRMEA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.78797200000531 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000110000001100001000010011000100100000100110011000011000011100001001101101011100011111000000000000000000000000000 +41.1 14.583333 +116.2 100 +127.6 14.583333 +128.3 6.25 +129.9 16.666667 +140 22.916667 +141.9 10.416667 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -43.773592000007966 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +47.1 100 + +# SampleName = Indole-3-acetamide +# InChI = InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) +# InChIKey = ZOAMBXDOGPRZLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -72.03694000000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001001000010000001110001000010011000011100001010110011000011000010100101000101100011100011111000000000000000000000000000 +41.9 100 +44 9.505703 +93 4.942966 +116 15.209125 +128.1 33.079848 +130.1 10.646388 +141.3 6.844106 + +# SampleName = DODECANOIC ACID +# InChI = InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) +# InChIKey = POULHZVOKOAJMA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.3540080000039 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +94.9 0.003782 +97 0.005944 +116.9 0.018911 +130.5 0.003242 +137.1 0.022153 +138.8 0.052411 +154.6 0.005403 +161.3 0.015129 +163.3 0.003242 +180.7 0.001621 +197.7 0.004863 +199.3 100 +217.4 0.057274 +385.3 0.002702 +399 0.002161 +416 0.004863 +419.7 0.002161 + +# SampleName = Indole-3-ethanol +# InChI = InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 +# InChIKey = MBBOMCVGYCRMEA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.78797200000531 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000110000001100001000010011000100100000100110011000011000011100001001101101011100011111000000000000000000000000000 +41.9 0.838223 +43.1 3.352892 +58.2 0.502934 +59 0.502934 +100.3 0.502934 +116.3 49.538977 +117.7 0.335289 +127.6 7.124895 +128.1 51.969824 +128.6 3.604359 +130.2 100 +140 3.352892 +142 68.147527 +158.2 5.951383 +160.2 14.333613 + +# SampleName = Indole-3-acetamide +# InChI = InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) +# InChIKey = ZOAMBXDOGPRZLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -72.03694000000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001001000010000001110001000010011000011100001010110011000011000010100101000101100011100011111000000000000000000000000000 +42.1 46.578631 +44.1 8.643457 +58.8 0.480192 +92.6 3.721489 +115.9 6.242497 +128.2 100 +130.2 63.02521 +131 1.680672 +143.1 2.40096 +156.8 0.480192 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -73.4339080000268 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +67.1 0.275916 +68.8 0.2365 +80.3 0.078833 +92.2 2.167915 +105 0.2365 +106.3 2.128498 +106.9 3.468664 +117 2.680331 +118 1.143082 +119 0.512416 +130.1 0.985416 +132.1 8.671659 +133.2 100 +134 62.002365 +142.2 2.325581 +143.9 0.59125 +146 1.458415 +158 1.379582 +158.8 0.275916 +160.2 1.261332 +168.9 2.404415 +170.1 3.74458 +171.1 0.473 +172.4 0.551833 +172.9 0.157667 +183.7 0.11825 +186.2 1.931415 +195.8 1.064249 +196.2 6.306661 +198.3 0.315333 +214.1 3.350414 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 36.734819999992396 +# MSLevel = MS2 +# IonizedPrecursorMass = 306 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +56.7 1.201479 +59.2 2.402957 +60.1 0.554529 +71.9 3.142329 +73.1 1.201479 +73.9 2.772643 +75.2 8.410351 +78.8 5.545287 +91 1.571165 +92 1.94085 +92.4 1.109057 +97.1 6.377079 +102.9 2.218115 +106.1 0.739372 +107.3 1.386322 +114 0.924214 +118.2 0.369686 +119.2 9.149723 +119.9 0.831793 +125.1 0.831793 +127 100 +130.6 0.554529 +131.8 2.495379 +132.3 0.277264 +134.1 5.452865 +146.9 6.192237 +164.1 10.443623 +219.2 1.478743 +233.4 0.831793 +246.1 0.924214 +288.5 0.462107 + +# SampleName = 2-Oxoadipate +# InChI = InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) +# InChIKey = FGSBNBBHOZHUBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +41.1 100 +42.9 50.877193 +59.1 56.140351 +68.9 14.035088 + +# SampleName = 2-Hydroxy-4-methylpentanoate +# InChI = InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H +# InChIKey = LVRFTAZAXQPQHI-RXMQYKEDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824399998432 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000001000000000000010000000100100000001001000011000000100000010010010110101100010000000000000000000000000000 +44.8 1.529052 +51 1.325178 +58.8 0.30581 +67 3.160041 +68 0.611621 +69.1 100 +72.8 0.713558 +73.8 0.30581 +83.1 3.363914 +85.1 15.086646 + +# SampleName = Isethionate +# InChI = InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) +# InChIKey = SUMDYPCJJOFFON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 8.59632800001009 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001100000111000000000001010100100100000100000101000111000101110000011100001010101000010000000000000000000000000000 +64.9 0.290192 +80.1 38.247243 +80.6 0.290192 +89 0.522345 +95.1 44.225189 +106.9 13.755078 +123.1 2.031341 +123.3 0.464306 +125 100 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +45.3 77.777778 +66.4 100 +67.9 33.333333 +79.2 66.666667 + +# SampleName = Indole-3-acetamide +# InChI = InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) +# InChIKey = ZOAMBXDOGPRZLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -72.03694000000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001001000010000001110001000010011000011100001010110011000011000010100101000101100011100011111000000000000000000000000000 +58.9 0.016518 +73 0.030282 +79 0.027529 +92.6 0.008259 +96.9 0.016518 +110.6 0.027529 +111.1 0.033035 +128.2 0.055058 +128.5 0.107364 +129.9 1.16724 +137.2 0.374398 +141.1 0.013765 +145.2 0.016518 +146.2 0.038541 +154.8 0.027529 +172.9 33.004818 +173.2 100 +201.3 0.033035 +219.1 0.016518 +259.3 0.198211 + +# SampleName = GLYCOLIC ACID +# InChI = InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) +# InChIKey = AEMRFAOFKBGASW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 75 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000000000000000000010000100100000000001001000011000001100000010000001110101000010000000000000000000000000000 +31.3 0.17387 +44.9 0.273224 +46.7 0.298063 +73 0.563007 +74.9 100 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -73.49348399998235 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +45.1 0.450082 +58.9 1.309329 +61.1 0.12275 +78.7 1.186579 +92 0.531915 +97 0.245499 +103.3 1.145663 +107.9 0.818331 +112.8 0.081833 +127.1 0.204583 +134.4 0.777414 +135.1 100 +148.6 0.409165 +150.3 0.245499 +150.7 0.245499 +167.3 0.204583 +205.3 0.94108 +206.8 0.736498 +207.2 3.232406 +229 8.306056 +231.1 10.720131 +235.6 0.163666 +267.1 4.459902 + +# SampleName = Malate +# InChI = InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = BJEPYKJPYRNKOW-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247292000021616 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000011000000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +27.1 2.834008 +41 12.955466 +43.2 50.202429 +45 12.955466 +57 0.809717 +59.3 13.360324 +70.9 100 +73.2 59.109312 +92.3 1.214575 +114.7 1.619433 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 36.734819999992396 +# MSLevel = MS2 +# IonizedPrecursorMass = 306 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +57.4 0.261097 +59.3 2.480418 +72 1.631854 +73.9 0.979112 +75.1 6.13577 +79 1.827676 +91.1 1.174935 +92.4 0.652742 +97.3 7.049608 +102.7 0.391645 +107.1 0.848564 +111.7 0.456919 +118.8 14.817232 +119.9 1.174935 +126.7 100 +131.9 3.524804 +133.9 11.357702 +140.8 1.697128 +141.7 1.56658 +147.1 3.851175 +163.9 16.775457 +166.3 0.261097 +178 1.827676 +186.1 1.370757 +187.9 2.480418 +204.5 2.349869 +219.2 3.720627 +224.2 0.522193 +231.8 1.501305 +245.2 4.112272 +246.5 0.522193 +289.1 4.373368 +306.1 2.937337 + +# SampleName = 3-Indoxyl sulfate +# InChI = InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) +# InChIKey = BXFFHSIDQOFMLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.302704000015865 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100010101000101000000010000100000011100011001100000110000000110111100110000110110011010101110001101011111000000000000000000000000000 +45.8 0.227337 +58.9 0.028417 +80.9 0.056834 +114.9 0.071043 +130.1 0.369423 +131.7 0.056834 +165.1 1.264564 +166.3 0.980392 +212.2 100 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252800000926 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +114.8 1.157223 +115.4 0.359138 +128 79.409417 +128.6 2.35435 +129.9 100 +142.1 0.75818 +158.9 0.558659 +159.3 0.957702 + +# SampleName = threo-b-methylaspartate +# InChI = InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1 +# InChIKey = LXRUAYBIUSUULX-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.88176799998678 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000001000000000010100000000000000100000000011001000010000100110000010100100101111110010000000000000000000000000000 +42.3 100 +62.9 42.105263 +78.6 100 + +# SampleName = DODECANOIC ACID +# InChI = InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) +# InChIKey = POULHZVOKOAJMA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.3540080000039 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +45.3 0.260849 +59.2 0.094854 +79 0.308276 +80 0.189708 +87.9 0.142281 +93 0.40313 +95.1 1.304245 +96.2 0.213422 +97.5 0.071141 +127.1 0.047427 +137 0.40313 +160.8 1.399099 +162.8 1.13825 +165 0.237135 +179.4 0.379417 +181.2 4.647854 +199.3 100 + +# SampleName = (S)-Mandelate +# InChI = InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 +# InChIKey = IWYDHOAUDWTVEP-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +45.5 16.666667 +59.1 100 +92.8 16.666667 + +# SampleName = Methyl sulfate +# InChI = InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4) +# InChIKey = JZMJDSHXVKJFKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 24.24639200000911 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100000101000100000000000000100001000000001000100000100000000000101000100000100110000010100000000101100010000000000000000000000000000 +31.3 0.170109 +45.9 0.413123 +59.1 0.388821 +61.1 0.461725 +63.9 1.944107 +78.2 0.097205 +80 100 +81.2 0.947752 +96.2 21.166464 +97.1 1.069259 +108.9 0.121507 +111 0.607533 + +# SampleName = N-Methylglutamate +# InChI = InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 +# InChIKey = XLBVNMSMFQMKEY-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.5318319999858 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001101010000000010001001100010100011001000011000100110000011100100111111110010000000000000000000000000000 +70.1 1.488764 +71 0.196629 +85.3 1.207865 +87.9 0.393258 +96 0.11236 +98.1 2.359551 +99.6 0.196629 +100.8 0.786517 +114.3 2.977528 +116.2 86.011236 +141.9 100 +160 14.494382 + +# SampleName = Malate +# InChI = InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = BJEPYKJPYRNKOW-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247292000021616 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000011000000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +41 59.090909 +43.1 100 +44.8 19.69697 +59.2 7.575758 +71 31.818182 +72.7 28.787879 +78.9 7.575758 + +# SampleName = L-(-)-Mandelic acid +# InChI = InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H +# InChIKey = IWYDHOAUDWTVEP-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +35.3 0.015161 +36.8 0.020215 +45.3 0.366402 +45.7 0.050538 +58 0.0657 +59.1 100 +60.3 0.055592 +61 1.306413 +71.4 0.027796 +73.2 0.283014 +75 0.03285 +77 0.186991 +78.6 0.040431 +86.3 0.007581 +87.4 0.055592 +89.3 0.462425 +89.5 0.09855 +91.2 0.053065 +92.4 0.035377 +97 0.09855 +101.1 0.523071 +103.2 0.070754 +103.5 0.020215 +105.4 0.128872 +107.1 6.984384 +114.9 0.778289 +118.3 0.025269 +120.7 0.012635 +133.1 0.037904 +136.2 0.356295 +148.7 0.012635 +151.1 2.873098 + +# SampleName = 1-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) +# InChIKey = SATCOUWSAZBIJO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.869224000024815 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001011110010100000001001010010001000000100000011110000000010101010000101000101100001010111101000000000000000000000000000 +65 0.511262 +82.3 2.155589 +91.8 0.359265 +93.4 0.165815 +101.7 0.027636 +104.3 0.041454 +106.4 2.597762 +107.1 33.259638 +115.3 0.234904 +116.4 0.110543 +118.9 0.082907 +121 0.538897 +131 0.663258 +131.8 1.10543 +132.8 10.4325 +146.1 1.133066 +148.2 100 + +# SampleName = Mannose 1-phosphate +# InChI = InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H +# InChIKey = HXXFSFRBOHSIMQ-RWOPYEJCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.442626000042765 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +58.8 0.202719 +79.3 0.067573 +97.1 1.498529 +104.7 0.290166 +106.3 0.091422 +114.9 0.011925 +120.9 0.011925 +190.6 0.039749 +199.2 0.981795 +213.2 0.023849 +215.2 0.043724 +222.6 0.051673 +227.2 0.031799 +259.2 100 + +# SampleName = Mannose 1-phosphate +# InChI = InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H +# InChIKey = HXXFSFRBOHSIMQ-RWOPYEJCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.442626000042765 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +45.4 0.080425 +59 0.900756 +72.9 0.112594 +74.9 0.09651 +79 53.498472 +83.2 0.193019 +87.2 0.144764 +97 100 +104.7 0.225189 +105.2 0.289529 +117 0.209104 +139.3 0.241274 +142.2 0.09651 +148.1 0.144764 +150.6 0.09651 +161 0.080425 +199.5 1.608493 +213.5 0.176934 +259.4 0.691652 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721200001125 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +58.6 0.442122 +59.9 0.28135 +82.9 0.200965 +83.5 0.160772 +92.8 0.482315 +102 100 +125.7 0.844051 +127.2 5.827974 +143.1 1.125402 +144.2 58.23955 +145.1 47.347267 +160.2 15.514469 +171.4 4.340836 +204.1 1.446945 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.01113599999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +59 84.615385 +73.9 100 +79.2 12.820513 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.01113599999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 194 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +59 1.008403 +73.8 1.092437 +96.6 0.420168 +97.6 0.672269 +101 0.336134 +117.9 0.252101 +121.9 0.168067 +130 0.504202 +156.3 0.672269 +158.1 1.932773 +194.3 100 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.200528000005306 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +41.8 0.514874 +66.1 3.089245 +67 8.867277 +72 9.439359 +73.7 2.688787 +80.1 23.913043 +81.1 18.020595 +83.5 0.114416 +90.7 0.171625 +93.2 100 +94.1 0.457666 +108.1 4.919908 +109.2 1.94508 +110.2 6.693364 +117.9 2.517162 +136.1 1.144165 +137 12.128146 +154.2 3.032037 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.200528000005306 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +66.1 14.563107 +67.1 41.747573 +71.9 10.92233 +74.2 3.398058 +79 1.699029 +80 33.495146 +81.1 26.699029 +91.8 1.699029 +93.1 100 +110.4 2.669903 +118.1 1.456311 + +# SampleName = Mannose 1-phosphate +# InChI = InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H +# InChIKey = HXXFSFRBOHSIMQ-RWOPYEJCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.442626000042765 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +47.1 0.094375 +58.8 0.490751 +72.8 0.132125 +74.4 0.0755 +79 100 +83 0.132125 +97.1 64.005285 +105 0.245376 +106.2 0.132125 +108.8 0.056625 + +# SampleName = 4-Methyl-2-oxopentanoate +# InChI = InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) +# InChIKey = BKAJNAXTPSGJCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000001000000000000000000000100100000001001000001000100100000010010010110101100010000000000000000000000000000 +41.1 57.142857 +44.6 5.714286 +57 100 +58.2 35.714286 +59.2 25.714286 +80.8 15.714286 +83.4 20 +84.9 84.285714 +129.4 11.428571 + +# SampleName = 4-Methyl-2-oxopentanoate +# InChI = InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) +# InChIKey = BKAJNAXTPSGJCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000001000000000000000000000100100000001001000001000100100000010010010110101100010000000000000000000000000000 +41.2 100 +55 14.285714 +56.8 90.47619 +57.8 23.809524 +68.8 19.047619 + +# SampleName = Mannose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6u/m1/s1/f/h11-12H +# InChIKey = NBSCHQHZLSJFNQ-QTVWNMPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +57.8 0.230263 +59.1 1.447368 +71.1 0.394737 +73 0.559211 +79 100 +97 35.098684 +138.9 0.230263 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -43.773592000007966 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +47.1 100 + +# SampleName = threo-b-methylaspartate +# InChI = InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1 +# InChIKey = LXRUAYBIUSUULX-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.88176799998678 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000001000000000010100000000000000100000000011001000010000100110000010100100101111110010000000000000000000000000000 +42 100 +63 45.16129 +78.8 61.290323 +81.4 19.354839 +102 22.580645 + +# SampleName = Ketovaline +# InChI = InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) +# InChIKey = QHKABHOOEWYVLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000000000000000000000000000100000000001001000000000100100000010010010100101100010000000000000000000000000000 +43.1 1.491742 +59.2 11.347896 +69.1 0.372936 +70.9 100 +87.3 0.586042 +97.3 1.971231 +115.1 67.448055 + +# SampleName = Mannose 1-phosphate +# InChI = InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H +# InChIKey = HXXFSFRBOHSIMQ-RWOPYEJCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.442626000042765 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.1 0.867013 +72.6 0.053355 +78.9 17.607043 +82.8 0.106709 +97 100 +105.3 0.733627 +106.3 0.413499 +113 0.053355 +117 0.066693 +122.7 0.066693 +124.9 0.040016 +139.2 0.453515 +142.5 0.066693 +148.1 0.146725 +161.3 0.160064 +169 0.440176 +175 0.053355 +176.9 0.293451 +187.3 0.053355 +190 0.320128 +190.6 0.280112 +191.3 0.106709 +193.3 0.266773 +199 3.054555 +241 0.60024 +259.1 52.887822 + +# SampleName = MALONIC ACID +# InChI = InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) +# InChIKey = OFOBLEOULBTSOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +30.7 0.072816 +41.1 1.84466 +43 0.242718 +57.5 1.626214 +59 100 +74.8 0.169903 +103.1 4.34466 + +# SampleName = MALONIC ACID +# InChI = InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) +# InChIKey = OFOBLEOULBTSOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +41 100 +58.9 18.613139 + +# SampleName = N-Glycolylneuraminate +# InChI = InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 +# InChIKey = FDJKUWYYUZCUJX-AJKRCSPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.61980800002812 +# MSLevel = MS2 +# IonizedPrecursorMass = 324 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000010000111100001010001001100011100011110010010001011111111010111000000000000000000000000000 +42.2 0.682594 +43.1 8.134243 +45.2 1.137656 +54.3 0.455063 +55.1 0.227531 +56.2 20.079636 +58 4.379977 +59 4.43686 +60.4 1.763367 +67.9 0.739477 +69.3 0.284414 +70.3 2.21843 +71.2 2.901024 +71.9 0.739477 +73.9 3.981797 +74.7 1.308305 +81.7 0.455063 +82.1 1.877133 +84.4 1.934016 +85.6 0.568828 +86 8.418658 +87.1 100 +88.3 9.328783 +96.4 0.341297 +97.8 3.299204 +101.2 0.227531 +110 0.511945 +114 11.717861 +116.2 48.634812 +121.3 0.170648 +177.8 0.227531 + +# SampleName = 6-Methylmercaptopurine +# InChI = InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +# InChIKey = UIJIQXGRFSPYQW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.041191999998546 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000000000010000110000000001010111010000100001001010010001000000100000001110010000000000010000101000101100001000111101000000000000000000000000000 +25.7 0.015614 +40.3 0.07807 +49.9 0.031228 +58.3 1.616051 +59.1 0.179561 +63.9 2.287454 +65 1.811226 +66.2 1.06956 +66.9 0.491842 +68 0.31228 +70.1 0.062456 +71.3 0.15614 +75 0.273245 +76.6 0.039035 +78.8 0.484035 +82 8.431572 +84.8 0.07807 +90 7.970958 +91.3 14.341479 +92.2 4.793505 +96 3.684909 +97 0.187368 +97.9 0.616754 +105.5 0.054649 +106.2 0.476228 +106.5 0.085877 +109.1 4.54368 +115.7 0.085877 +116.6 3.692716 +117 58.950738 +118.2 2.396752 +119.2 12.733234 +121.9 0.070263 +122.9 19.205246 +132.1 0.780701 +148.4 0.179561 +149.1 1.311578 +150.2 100 +164.4 0.054649 +165.3 0.546491 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.00272000000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 240 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +150.8 0.123001 +158 0.164002 +172.3 0.184502 +179.9 0.348503 +192.7 0.205002 +194.2 0.287003 +194.5 0.102501 +196.3 100 +205.6 0.246002 +207.4 1.086511 +207.7 0.307503 +223.9 0.123001 +224.2 0.266503 +240.2 64.801148 + +# SampleName = N-Glycolylneuraminate +# InChI = InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 +# InChIKey = FDJKUWYYUZCUJX-AJKRCSPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.61980800002812 +# MSLevel = MS2 +# IonizedPrecursorMass = 324 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000010000111100001010001001100011100011110010010001011111111010111000000000000000000000000000 +43.2 0.174161 +55.9 0.601647 +59.3 0.696643 +67.7 0.094997 +69.7 0.11083 +71 0.237492 +73.2 0.11083 +74 0.886637 +75.2 0.300823 +84.2 0.284991 +85.9 0.522483 +87.3 64.977834 +88.2 0.775807 +96 0.253325 +96.4 0.427486 +97.9 0.237492 +101.2 0.585814 +110 0.269158 +111.9 0.079164 +114 23.448385 +116.2 100 +118.9 1.630779 +140.1 0.205826 +142.1 3.879037 +157.2 0.316656 +158 1.044965 +166.3 0.11083 +175.8 0.189994 +186 19.141862 +219.7 0.063331 +236 0.50665 +264.3 0.158328 + +# SampleName = Gly-Leu +# InChI = InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 +# InChIKey = DKEXFJVMVGETOO-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81637200000682 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000001110010000100010000011100101010011001010011000001100100010110101111111110010000000000000000000000000000 +42.1 2.985075 +44.1 5.427408 +54.9 1.492537 +56.3 1.356852 +59.4 0.678426 +66.2 3.527815 +73.1 100 +79.7 0.678426 +82 11.397558 +83.2 3.39213 +84.3 3.12076 +114 2.442334 +130.2 76.662144 +141.2 1.085482 +142.8 3.12076 + +# SampleName = 4-METHYLVALERIC ACID +# InChI = InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) +# InChIKey = FGKJLKRYENPLQH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001000000000000010000000100110100001001000001000000100000001010000110101100010000000000000000000000000000 +70.8 0.3576 +87.1 0.018821 +97.4 0.135512 +113.8 0.026349 +115.1 100 +133 0.030114 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -89.47789600000533 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +35 0.518135 +44.1 8.117444 +59.1 2.936097 +69.4 0.115141 +70.9 64.536557 +72.5 0.230282 +82.1 0.230282 +88.3 100 +88.7 2.072539 +92.1 2.18768 +92.6 0.748417 +98.2 1.842257 +99 21.531376 +100.7 3.28152 +106.7 0.518135 +108.1 2.18768 +116.2 12.147381 +118.9 3.28152 +119.8 0.402994 +125.8 0.633276 +127.9 0.460564 +128.9 3.33909 +133 6.332758 +142 0.115141 +144.9 0.287853 +146.1 53.540587 +149.7 0.690846 +150.1 2.18768 +162 0.863558 +218.3 0.518135 + +# SampleName = 2-Oxoadipate +# InChI = InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) +# InChIKey = FGSBNBBHOZHUBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +43.2 1.703578 +57.1 0.340716 +59.2 100 +68.9 0.851789 +71 2.129472 +87.1 21.379898 +97 5.962521 +98.6 0.511073 +111 0.170358 +114.9 58.603066 +141 1.703578 +159.2 15.758092 + +# SampleName = PARA TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = LPNBBFKOUUSUDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +91.4 36.363636 +91.9 100 +119 18.181818 + +# SampleName = Isonicotinate hydrazide +# InChI = InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +# InChIKey = QRXWMOHMRWLFEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.63584400000332 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010011000000000000001000000010110010000000000010000001000110100000010000010000101000101100101010011111000000000000000000000000000 +42.2 100 +56.9 9.151414 +78 64.0599 +93.5 1.830283 + +# SampleName = META TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = GPSDUZXPYCFOSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +44.9 0.285307 +58.7 0.21398 +91.1 100 +92.3 0.285307 +94.9 0.142653 +107 1.28388 +134.9 42.439372 + +# SampleName = 2-Oxoadipate +# InChI = InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) +# InChIKey = FGSBNBBHOZHUBO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.897355999992214 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +59 1.139439 +74 0.056972 +76.9 0.056972 +87 0.455776 +96.6 0.341832 +113 0.256374 +115.1 14.542088 +126.1 0.28486 +141 0.185159 +159.1 100 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +45.2 0.10925 +79.1 0.060694 +82.3 0.75261 +84.3 2.282107 +97.3 0.072833 +112.4 0.133528 +112.9 0.53411 +129.3 0.267055 +130 100 + +# SampleName = META TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = GPSDUZXPYCFOSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +58.9 0.086216 +89 0.021554 +91.1 4.838884 +116.8 0.032331 +134.9 100 + +# SampleName = PARA TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = LPNBBFKOUUSUDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +91.3 100 +92.2 8.333333 +106.2 2.97619 +107 5.952381 +133.9 2.97619 +134.9 6.547619 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +85.6 0.016494 +96.8 0.038486 +128.8 0.02749 +130.1 100 +148.5 0.019243 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.25168800000483 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +41.3 54.098361 +44.8 4.098361 +59 29.508197 +69.4 100 +70.7 10.655738 +73 27.868852 +97.2 13.114754 +99.1 20.491803 +145.3 60.655738 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.25168800000483 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +41.2 100 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.25168800000483 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +40.9 100 +59 12.359551 +69 19.101124 +70.7 11.235955 + +# SampleName = L-(+)-Lactic acid +# InChI = InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = JVTAAEKCZFNVCJ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100000010000010100101100010000000000000000000000000000 +41 40 +42.9 100 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -288.1776959999911 +# MSLevel = MS2 +# IonizedPrecursorMass = 425 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +59.1 29.166667 +97.1 20.833333 +122.9 25 +129.2 41.666667 +140.4 29.166667 +153.8 33.333333 +208.3 37.5 +223.5 29.166667 +224.5 25 +225.2 37.5 +228.5 62.5 +242.2 25 +266.2 8.333333 +270.7 25 +313.2 54.166667 +341.5 100 +383.9 70.833333 + +# SampleName = Methanesulfonate +# InChI = InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H +# InChIKey = AFVFQIVMOAPDHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.16101200001208 +# MSLevel = MS2 +# IonizedPrecursorMass = 95 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000000100001000000001000100000100000000000101000100000100100000010100000000001100010000000000000000000000000000 +64.2 0.654965 +79.2 0.471575 +80.1 100 +95.3 1.231334 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -234.74515599997403 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +115.2 0.122669 +218.4 0.723749 +245.5 0.453876 +263.4 0.073602 +346.5 0.073602 +362.5 0.098135 +370.5 0.331207 +406.6 100 + +# SampleName = METHYLMALONIC ACID +# InChI = InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) +# InChIKey = ZIYVHBGGAOATLY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010000000000000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +55.3 100 +73.1 5.639098 + +# SampleName = Loganate +# InChI = InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 +# InChIKey = JNNGEAWILNVFFD-CDJYTOATSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -129.6709679999708 +# MSLevel = MS2 +# IonizedPrecursorMass = 375 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001000100000100000011100001011010011001100100010001001001100011000011110010110001011110101100111000000000000000000000000000 +43.2 0.737101 +57.3 1.842752 +59.1 56.388206 +69 74.938575 +71 29.115479 +72.7 2.702703 +81.3 2.334152 +83.2 2.457002 +85 7.248157 +87.3 7.125307 +89.2 78.132678 +93.4 5.896806 +95.1 54.422604 +96.8 1.597052 +99 18.304668 +100.9 28.624079 +107 28.378378 +109.4 5.528256 +113.1 100 +119.2 34.766585 +121.3 1.351351 +122.7 0.737101 +123.1 1.228501 +124.8 12.776413 +130.6 1.105651 +133.1 4.422604 +135.7 1.965602 +139.5 0.859951 +151.2 46.928747 +169.2 34.029484 +178.6 0.4914 +213.3 9.82801 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -43.773592000007966 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +46.8 1.197388 +100.3 1.814224 +110.2 0.205612 +111.7 0.108853 +114.8 1.644896 +129.8 0.084664 +148 100 + +# SampleName = METHYLMALONIC ACID +# InChI = InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) +# InChIKey = ZIYVHBGGAOATLY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010000000000000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +34.7 0.346741 +55.4 2.288488 +58.9 0.762829 +70.7 0.208044 +73 100 +74.9 0.242718 +116.8 2.496533 + +# SampleName = Galacturonate 1-phosphate +# InChI = InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1 +# InChIKey = AIQDYKMWENWVQJ-DTEWXJGMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.7071820000182925 +# MSLevel = MS2 +# IonizedPrecursorMass = 273 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000010000000010001000100000100000000001101100110000110110010010101010100101000111000000000000000000000000000 +44.7 0.057662 +59.3 1.167652 +71 0.100908 +78.8 1.369468 +84.9 0.591034 +95 0.100908 +96 0.129739 +96.9 100 +103.1 0.648695 +113 6.804094 +114.9 0.201816 +125.3 0.490125 +129.4 0.720773 +135.7 0.100908 +142.8 0.086493 +144.7 0.057662 +157.1 0.086493 +162.6 0.028831 +175 13.060401 +190.8 0.216232 +192.6 0.086493 +195.4 0.057662 +199.5 0.057662 +213 0.345971 +227.2 0.115324 +237.1 0.115324 +239.6 0.028831 +273.4 10.65302 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.38409999999544 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +58.6 0.804455 +81.9 0.49505 +117.9 1.113861 +124.4 0.49505 +138.2 1.05198 +167.6 0.371287 +189.8 0.433168 +208.2 100 + +# SampleName = 1-METHYLHYDANTOIN +# InChI = InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) +# InChIKey = RHYBFKMFHLPQPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.65143199999454 +# MSLevel = MS2 +# IonizedPrecursorMass = 113 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000001011100010110010011011100100010100011100101011110001100001000011100110000101001111111110011000000000000000000000000000 +41.9 100 +59 35.338346 +113 30.075188 + +# SampleName = Loganate +# InChI = InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 +# InChIKey = JNNGEAWILNVFFD-CDJYTOATSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -129.6709679999708 +# MSLevel = MS2 +# IonizedPrecursorMass = 375 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001000100000100000011100001011010011001100100010001001001100011000011110010110001011110101100111000000000000000000000000000 +59.2 5.250875 +69.3 13.010502 +71.1 5.54259 +80.9 0.350058 +85.2 0.75846 +86.9 2.217036 +89 32.672112 +93.2 1.516919 +95.2 11.085181 +99.1 16.336056 +100.7 13.710618 +107.1 9.101517 +109.2 1.458576 +113 60.735123 +118.9 36.814469 +123.6 0.350058 +125 10.968495 +130.6 1.34189 +131.3 0.583431 +132.9 0.991832 +139.2 0.233372 +143.3 1.691949 +149.3 2.625438 +151.4 17.211202 +158.9 0.525088 +161 2.333722 +169.1 61.143524 +179.4 2.333722 +195.1 0.700117 +213.2 100 +254.9 0.466744 +375.5 9.334889 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -288.1776959999911 +# MSLevel = MS2 +# IonizedPrecursorMass = 425 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +59 8.860759 +79.2 5.063291 +128.3 3.797468 +205 5.063291 +223.9 5.063291 +226.8 3.797468 +228.6 6.329114 +270.4 22.78481 +284.8 20.253165 +341.4 8.860759 +365.5 12.658228 +383.6 74.683544 +425.4 100 + +# SampleName = Myristate +# InChI = InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) +# InChIKey = TUNFSRHWOTWDNC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -201.65413600000193 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.2 0.147653 +85.4 1.826236 +89.4 0.015542 +93 0.341933 +97.3 0.069941 +104.4 0.023314 +110.8 0.054399 +120.9 0.139882 +122.5 0.015542 +128.9 4.009947 +146.9 0.031085 +150.9 0.031085 +165.3 0.365247 +167.3 0.108797 +172.2 0.085483 +182.9 0.25645 +209.6 0.093255 +227.5 100 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.78384399999936 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +93.5 0.06192 +118.3 1.20743 +120.5 0.154799 +122.4 1.393189 +164.2 100 + +# SampleName = 7-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) +# InChIKey = FZWGECJQACGGTI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.783844000027784 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41.4 3.384615 +42 15.076923 +66.2 1.846154 +67.1 1.538462 +91.8 4.615385 +93.6 3.384615 +96.3 1.846154 +106.2 100 +107.4 1.538462 +118.8 1.230769 +121.1 12.307692 +122.3 1.538462 +147.2 4.307692 +148.8 15.384615 +164 7.692308 + +# SampleName = Myristoleate +# InChI = InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5- +# InChIKey = YWWVWXASSLXJHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -186.0040720000029 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010000000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.2 0.078517 +70.5 0.002771 +73 0.005542 +80.9 0.006466 +82.8 0.008314 +93.7 0.001847 +95.2 0.021246 +97.5 0.017551 +98.8 0.018475 +106.3 0.004619 +109.1 0.006466 +111.3 0.009237 +112.7 0.003695 +118.3 0.003695 +124.7 0.006466 +131.1 0.003695 +135.1 0.011085 +137.3 0.048958 +141 0.003695 +143.3 0.091449 +149.1 0.045263 +152.6 0.005542 +153.9 0.008314 +154.9 0.005542 +156.9 0.003695 +161.1 0.008314 +163.1 0.025864 +165.4 0.096068 +171.2 0.041568 +179.4 0.013856 +181.1 0.017551 +183 0.003695 +187.2 0.003695 +189 0.010161 +193.1 0.006466 +207.3 0.055424 +211.6 0.004619 +224.7 0.466483 +225.3 100 + +# SampleName = Myristate +# InChI = InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) +# InChIKey = TUNFSRHWOTWDNC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -201.65413600000193 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +40.9 21.428571 +58.7 21.428571 +79.1 100 +80 21.428571 +85 85.714286 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -232.95426399999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 279 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.3 0.199384 +112.3 0.006042 +120.7 0.006042 +141.2 0.107244 +146.8 0.009063 +157.2 0.037762 +191.3 0.03172 +219.4 0.747689 +235.1 0.048335 +242.8 0.006042 +246.9 0.010573 +279.1 23.142106 +279.4 100 +297.1 0.010573 +423.5 0.006042 +543.3 0.004531 + +# SampleName = (S)-Mandelate +# InChI = InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 +# InChIKey = IWYDHOAUDWTVEP-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +34.7 0.011683 +59.1 1.03976 +77.1 0.019471 +93 0.089567 +106 0.02726 +107.3 14.303516 +120.8 0.046731 +136.3 0.218077 +149.6 0.038942 +151.2 100 + +# SampleName = 4-METHYLVALERIC ACID +# InChI = InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) +# InChIKey = FGKJLKRYENPLQH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001000000000000010000000100110100001001000001000000100000001010000110101100010000000000000000000000000000 +58.8 0.723654 +68.7 0.135685 +70.8 4.568069 +97.2 0.995025 +115.3 100 + +# SampleName = Mucate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- +# InChIKey = DSLZVSRJTYRBFB-DUHBMQHGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.291280000000143 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +45.3 4.242424 +57.3 15.757576 +59.3 50.30303 +70.9 42.424242 +72.9 6.060606 +75.1 9.090909 +85 100 +87.2 5.454545 +89 41.818182 +100.7 2.424242 +114.9 7.272727 +132.9 10.30303 +148.8 4.242424 +209.1 7.878788 + +# SampleName = 6-Methylaminopurine +# InChI = InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) +# InChIKey = CKOMXBHMKXXTNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.86922399999639 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000001001010010001000000100000001110000000010101010000101000101100001010111101000000000000000000000000000 +65.5 0.35308 +65.8 0.255002 +78.9 0.784621 +91.1 0.17654 +91.9 4.629266 +104.7 0.215771 +106.1 5.84543 +117 2.491173 +117.5 0.294233 +119 0.392311 +131.9 23.322872 +133 100 +146 3.432719 +148.1 18.379757 + +# SampleName = Methyl sulfate +# InChI = InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4) +# InChIKey = JZMJDSHXVKJFKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 24.24639200000911 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100000101000100000000000000100001000000001000100000100000000000101000100000100110000010100000000101100010000000000000000000000000000 +31 0.061899 +44.8 0.061899 +46.2 0.25644 +46.8 0.014738 +58.4 0.014738 +59.2 2.829688 +60.3 0.583623 +61.1 4.167895 +61.9 0.023581 +67.1 0.014738 +75 2.599776 +80 25.540883 +81 3.619643 +93 0.058952 +96 7.242233 +96.9 0.097271 +110.2 0.224017 +111.1 100 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -232.95426399999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 279 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.1 0.418178 +72.8 0.016974 +83.3 0.013888 +97 0.015431 +125.6 0.010802 +141 0.049379 +141.4 0.018517 +146.9 0.012345 +152.7 0.006172 +157.2 0.08487 +179.1 0.013888 +182.9 0.007715 +190.4 0.006172 +197.5 0.015431 +207.2 0.010802 +219.4 0.591004 +220.4 0.015431 +235.2 0.032405 +239.1 0.010802 +250.7 0.021603 +259.1 0.006172 +261.3 0.165111 +279.4 100 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -232.95426399999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 279 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +57.9 12 +59 100 +71.2 16 +78.8 9 +96.7 8 +118.8 7 +132.9 22 +174.6 8 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -232.95426399999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 279 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +45.3 3.867403 +59 100 +71.3 6.077348 +83.3 2.209945 +97.1 13.812155 +114.9 5.524862 +120.8 1.104972 +126.7 2.209945 +132.7 13.259669 +157.5 11.60221 +175 14.364641 +219.4 37.016575 +219.7 12.154696 +221.2 2.762431 +261.2 3.314917 +279.4 70.718232 + +# SampleName = Isonicotinate hydrazide +# InChI = InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +# InChIKey = QRXWMOHMRWLFEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.63584400000332 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010011000000000000001000000010110010000000000010000001000110100000010000010000101000101100101010011111000000000000000000000000000 +41.9 1.710145 +44.7 0.115942 +57.1 55.275362 +59.2 0.26087 +78.1 22.811594 +92.3 3.362319 +107.9 0.231884 +119.8 0.173913 +136.1 100 + +# SampleName = N-Glycolylneuraminate +# InChI = InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 +# InChIKey = FDJKUWYYUZCUJX-AJKRCSPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.61980800002812 +# MSLevel = MS2 +# IonizedPrecursorMass = 324 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000010000111100001010001001100011100011110010010001011111111010111000000000000000000000000000 +43.1 1.688453 +44.9 0.299564 +56.2 8.278867 +57.9 0.980392 +59.1 1.688453 +67.8 0.326797 +69.9 0.653595 +71 1.579521 +72 0.272331 +74 2.260349 +75 0.517429 +82.2 0.490196 +83.6 0.190632 +84.4 1.960784 +86 2.832244 +87.1 100 +88.2 4.438998 +88.7 0.735294 +93.4 0.054466 +95.8 0.925926 +97 0.381264 +97.9 1.824619 +99 0.136166 +101.1 0.272331 +108.7 0.108932 +110.1 0.462963 +112.3 0.245098 +114 26.688453 +116.2 85.348584 +119.4 0.354031 +137.8 0.136166 +140 0.190632 +142 2.314815 +156.8 0.217865 +176.1 0.081699 +186.1 2.342048 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.28590800000234 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +87 0.04157 +127.9 0.590289 +134.2 0.083139 +137.4 0.091453 +150.4 0.049884 +166.6 0.049884 +172.4 0.058198 +173.3 0.024942 +177.2 0.399069 +178.4 1.213834 +210.1 100 +210.5 17.326239 + +# SampleName = 5-Methoxytryptamine +# InChI = InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = JTEJPPKMYBDEMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.33706800000186 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001101001000110011000001110000100110011100010000011000111001101111011110111111000000000000000000000000000 +79.2 14.285714 +128.1 47.619048 +143.9 100 +156 42.857143 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.38409999999544 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +40.3 81.481481 +44.9 96.296296 +56.9 44.444444 +59 74.074074 +78.1 48.148148 +82.3 70.37037 +105.1 44.444444 +106.8 22.222222 +124.8 7.407407 +127.8 18.518519 +147.7 18.518519 +150.3 100 +162.4 22.222222 +174.6 66.666667 +175.7 7.407407 +208.3 70.37037 + +# SampleName = Ketovaline +# InChI = InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) +# InChIKey = QHKABHOOEWYVLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000000000000000000000000000100000000001001000000000100100000010010010100101100010000000000000000000000000000 +40.9 92 +43 100 +70.8 40 + +# SampleName = 1-METHYLHYDANTOIN +# InChI = InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) +# InChIKey = RHYBFKMFHLPQPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.65143199999454 +# MSLevel = MS2 +# IonizedPrecursorMass = 113 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000001011100010110010011011100100010100011100101011110001100001000011100110000101001111111110011000000000000000000000000000 +58.8 1.701323 +68.8 0.535602 +82.9 2.551985 +99.2 3.497164 +111.7 0.126024 +113 100 + +# SampleName = 3-Indoxyl sulfate +# InChI = InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) +# InChIKey = BXFFHSIDQOFMLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.302704000015865 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100010101000101000000010000100000011100011001100000110000000110111100110000110110011010101110001101011111000000000000000000000000000 +45.7 0.703125 +64.8 0.78125 +77.1 2.96875 +80 100 +81 36.328125 +92.1 2.96875 +104.1 6.09375 +120.5 0.3125 +129.8 0.546875 +132.1 60.78125 +136 0.703125 +140.7 1.953125 +146.2 0.625 +148 0.703125 +212.4 3.28125 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.00272000000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 240 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +151.3 0.094805 +172.4 0.075844 +196.3 1.194539 +205.5 0.151688 +207.3 0.616231 +224.2 0.123246 +240.2 100 + +# SampleName = 6-Methylmercaptopurine +# InChI = InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +# InChIKey = UIJIQXGRFSPYQW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.041191999998546 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000000000010000110000000001010111010000100001001010010001000000100000001110010000000000010000101000101100001000111101000000000000000000000000000 +35 0.098186 +59 0.17767 +78.7 0.007013 +85.1 1.503179 +101.4 0.016364 +105.2 0.009351 +106.1 0.039742 +116.9 0.215074 +118.5 0.355339 +118.9 3.476248 +120.8 0.067795 +121.9 0.016364 +123.2 0.074808 +132 0.575089 +136.9 0.007013 +149.1 0.430148 +150.2 54.539929 +163.3 0.028053 +164.2 0.06312 +165.1 100 + +# SampleName = Ketovaline +# InChI = InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) +# InChIKey = QHKABHOOEWYVLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000000000000000000000000000100000000001001000000000100100000010010010100101100010000000000000000000000000000 +43.3 19.774011 +59.2 16.949153 +71.2 100 +115.4 6.214689 + +# SampleName = MALEIC ACID +# InChI = InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H +# InChIKey = VZCYOOQTPOCHFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +59 0.013895 +59.5 0.00794 +70.9 22.770312 +82.7 0.005955 +87.4 0.013895 +96.8 0.059551 +114 0.053596 +114.9 100 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -43.773592000007966 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +36.7 0.189394 +46.9 100 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.6596319999885 +# MSLevel = MS2 +# IonizedPrecursorMass = 378 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +116.9 37.837838 +127.3 16.216216 +131.6 29.72973 +140.6 10.810811 +145.7 10.810811 +159.8 29.72973 +185.3 18.918919 +198.8 29.72973 +208.9 5.405405 +214.9 24.324324 +221.8 10.810811 +245.5 8.108108 +249.2 29.72973 +253.9 18.918919 +272.5 51.351351 +296.6 10.810811 +306.1 64.864865 +317.9 24.324324 +344.2 43.243243 +378.3 100 + +# SampleName = N-Methylalanine +# InChI = InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H +# InChIKey = GDFAOVXKHJXLEI-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +41.9 0.130976 +56.4 0.327439 +102.1 100 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.25168800000483 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +41.1 0.445765 +57 0.148588 +58.9 2.30312 +69.2 19.093611 +70.8 0.668648 +73.2 4.420505 +83.3 0.520059 +97.1 2.488856 +99 5.906389 +101.1 1.968796 +113.2 7.503715 +114.6 0.185736 +145.1 100 + +# SampleName = DODECANOIC ACID +# InChI = InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) +# InChIKey = POULHZVOKOAJMA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.3540080000039 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +79.2 0.015391 +95.1 0.057039 +96.8 0.007243 +117 0.013581 +130.5 0.005432 +137 0.019013 +139.1 0.016297 +161 0.05885 +163.4 0.050701 +165.1 0.009959 +165.4 0.004527 +181.3 0.174738 +199.4 100 +217.5 0.018108 + +# SampleName = 1-METHYLHYDANTOIN +# InChI = InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) +# InChIKey = RHYBFKMFHLPQPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.65143199999454 +# MSLevel = MS2 +# IonizedPrecursorMass = 113 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000001011100010110010011011100100010100011100101011110001100001000011100110000101001111111110011000000000000000000000000000 +42.3 9.580052 +45 0.656168 +59 14.041995 +69.2 4.330709 +98.7 0.787402 +111.8 0.393701 +113.1 100 + +# SampleName = N-Methylglutamate +# InChI = InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 +# InChIKey = XLBVNMSMFQMKEY-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.5318319999858 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001101010000000010001001100010100011001000011000100110000011100100111111110010000000000000000000000000000 +58.9 100 +71 83.333333 + +# SampleName = MALEIC ACID +# InChI = InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H +# InChIKey = VZCYOOQTPOCHFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +27.2 85.714286 +44.6 57.142857 +71 100 + +# SampleName = Gibberellate +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22) +# InChIKey = IXORZMNAPKEEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -134.36242400001674 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +45 0.022921 +58.3 0.028652 +142.9 0.16618 +221.4 0.143258 +236.9 0.022921 +239.2 8.251676 +253.6 0.040112 +255.3 0.045843 +257.3 0.17764 +257.7 0.143258 +266.9 0.068764 +269.3 0.080225 +273.6 0.080225 +283.3 14.944702 +285.4 0.126067 +297.9 0.040112 +299.7 1.019999 +301.4 0.366741 +328.2 0.028652 +345.4 100 +363 0.068764 + +# SampleName = Galactosamine 1-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = YMJBYRVFGYXULK-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.427038000008906 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000101000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +36.9 0.04005 +58.9 0.022886 +61.1 0.028607 +78.8 0.19453 +97.1 0.125873 +115.2 0.074379 +138 0.04005 +198.8 0.028607 +211.2 0.068658 +217.2 0.183087 +220.3 0.217416 +225 0.051493 +258.1 100 + +# SampleName = 6-Methylaminopurine +# InChI = InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) +# InChIKey = CKOMXBHMKXXTNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.86922399999639 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000001001010010001000000100000001110000000010101010000101000101100001010111101000000000000000000000000000 +26 0.520833 +41.4 2.083333 +63.8 13.020833 +65.6 10.15625 +66.1 57.291667 +78.1 3.385417 +78.9 11.979167 +90 29.427083 +91.1 3.385417 +92 6.510417 +105 9.635417 +105.9 26.302083 +117 31.770833 +132.1 100 +133 25.520833 +144.3 2.864583 + +# SampleName = L-(+)-Lactic acid +# InChI = InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = JVTAAEKCZFNVCJ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100000010000010100101100010000000000000000000000000000 +41.2 16.064257 +43.1 100 +44.9 6.827309 +89.1 12.449799 + +# SampleName = Galactosamine 1-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = YMJBYRVFGYXULK-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.427038000008906 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000101000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +37.2 3.356086 +59.2 0.341297 +59.9 0.227531 +73.8 0.170648 +78.9 100 +97 38.850967 +100.3 0.59727 +101 0.455063 +115.1 0.227531 +119 0.142207 +130 0.19909 +134.8 0.170648 +137.9 0.284414 +212 0.085324 +258.1 1.137656 + +# SampleName = MALONIC ACID +# InChI = InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) +# InChIKey = OFOBLEOULBTSOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +41.1 100 + +# SampleName = 2-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) +# InChIKey = JKRDADVRIYVCCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.66837200001078 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010001000101110100001001011011000000100000011000010110101100010000000000000000000000000000 +45 3.875135 +54.9 3.229279 +58.4 0.645856 +72.7 0.645856 +74 0.968784 +79.6 0.430571 +83.9 1.076426 +84.3 0.753498 +85.1 1.829925 +109.1 1.829925 +111.3 14.74704 +113.1 100 +140.9 2.04521 +159.1 2.583423 + +# SampleName = Methionine sulfoximine +# InChI = InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 +# InChIKey = SXTAYKAGBXMACB-DPVSGNNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.58724400000847 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001000101100000101000100000001001010101101110000001010000001100111110011101000111000101100100011100101111111110010000000000000000000000000000 +60.7 3.359684 +62 90.316206 +62.9 100 +76.9 1.185771 +78 25.098814 +92.1 0.790514 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.78384399999936 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41.2 90.625 +41.9 4.6875 +54.8 12.5 +65.9 100 +67.1 15.625 +79.1 56.25 +81.2 9.375 +91.9 12.5 +94 21.875 + +# SampleName = cis,cis-Muconic acid +# InChI = InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-/f/h7,9H +# InChIKey = TXXHDPDFNKHHGW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +40.8 1.036269 +59.2 100 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +36.7 0.141945 +45.4 0.354862 +54.9 0.496806 +58.8 0.638751 +70.7 0.92264 +83.1 3.761533 +85 4.400284 +87.4 0.567779 +98.6 1.206529 +101 0.780696 +112.9 1.632363 +114.2 1.064585 +131 100 + +# SampleName = METHYLMALONIC ACID +# InChI = InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) +# InChIKey = ZIYVHBGGAOATLY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010000000000000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +55.1 100 + +# SampleName = Gibberellate +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22) +# InChIKey = IXORZMNAPKEEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -134.36242400001674 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 93 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +41.1 0.142303 +43.2 1.021992 +45.2 0.155239 +46.1 0.181113 +56.9 0.271669 +59.3 0.388098 +61.1 0.258732 +69 0.142303 +70.9 10.608021 +73.1 1.733506 +79.3 0.155239 +83.1 9.676585 +84.9 0.051746 +95.4 0.206986 +97.2 0.232859 +105.3 1.384217 +107.3 0.310479 +108.8 0.103493 +117.4 0.116429 +119.2 1.280724 +120.7 0.219922 +123.2 0.090556 +128.2 0.103493 +129.4 0.116429 +131.1 0.439845 +132.4 0.090556 +133.1 0.206986 +134 0.194049 +135.1 0.401035 +137.3 0.090556 +143.2 100 +145 0.582147 +146 0.957309 +147.4 0.168176 +149.3 0.504528 +155.1 0.465718 +157 0.181113 +159 0.569211 +161.3 3.829237 +163.3 0.129366 +166.9 0.168176 +168.9 0.413972 +171.2 0.388098 +172.3 0.116429 +173.2 0.465718 +174.9 0.07762 +177.3 0.776197 +179.5 0.116429 +181 0.142303 +181.4 0.064683 +183.3 0.866753 +183.7 0.064683 +185.4 1.047865 +187.2 0.206986 +188.5 0.129366 +193.4 1.513583 +194.3 0.116429 +195.2 0.181113 +197.5 1.655886 +198.1 0.155239 +199 0.970246 +201.2 1.720569 +203.7 0.064683 +205.4 0.737387 +206.6 0.595084 +207.5 0.051746 +209.2 0.72445 +211.5 0.284605 +213.1 1.073739 +215.1 0.608021 +219.7 1.811125 +221.3 31.125485 +223.3 0.194049 +224.4 0.258732 +225.1 0.116429 +227 9.27555 +229.4 0.090556 +237.4 0.582147 +239.2 3.648124 +239.9 0.142303 +240.7 0.142303 +241.6 0.064683 +243.1 0.129366 +245.3 0.401035 +253.5 0.129366 +255.4 1.630013 +257.3 1.461837 +265.1 0.142303 +271.6 1.060802 +273.5 3.285899 +283.4 0.659767 +301.9 0.543338 +345.6 0.103493 + +# SampleName = Gibberellate +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22) +# InChIKey = IXORZMNAPKEEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -134.36242400001674 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +41 0.110063 +43.1 1.210692 +44.9 0.188679 +45.9 0.09434 +57 0.377358 +59.2 0.235849 +69.1 0.188679 +70.9 10.09434 +73.2 1.792453 +78.6 0.235849 +79.3 0.157233 +83.2 7.924528 +84.9 0.157233 +91.1 0.078616 +95.2 0.267296 +96.8 0.172956 +105 1.556604 +107 0.471698 +109.3 0.09434 +110.2 0.04717 +119.2 0.86478 +121 0.172956 +122.9 0.078616 +128 0.314465 +128.7 0.188679 +130.5 0.125786 +133.1 0.503145 +133.9 0.141509 +134.3 0.125786 +135.3 0.314465 +137.3 0.078616 +140.9 0.157233 +142.1 0.518868 +143.2 100 +144 0.314465 +145 0.487421 +146.4 0.927673 +149.2 0.361635 +151.9 0.031447 +155.1 0.267296 +156.3 0.125786 +159.2 0.455975 +160.2 0.09434 +161.1 1.100629 +162.2 0.141509 +164.6 0.04717 +167.2 0.220126 +169.1 0.471698 +170.3 0.314465 +171.4 0.487421 +172.3 0.125786 +173.7 0.172956 +175.1 0.110063 +177.4 0.345912 +177.6 0.062893 +179.5 0.81761 +180.9 0.440252 +183.4 0.927673 +184.1 0.204403 +185.2 0.896226 +189.3 0.078616 +192.2 0.157233 +193.3 2.374214 +193.7 0.283019 +195 0.110063 +195.4 0.125786 +197.5 1.289308 +199 0.503145 +201.2 0.487421 +205.4 2.893082 +206.2 0.786164 +209 1.336478 +211.2 0.503145 +212 0.172956 +213.5 0.314465 +216.9 0.09434 +219.3 4.198113 +221.3 13.584906 +222.8 0.110063 +223.6 0.157233 +225.5 0.110063 +227.2 4.732704 +229.1 0.078616 +237.2 0.235849 +237.5 0.078616 +239.3 0.361635 +240.2 0.125786 +247.4 0.04717 +253.2 0.110063 +253.7 0.141509 +255.1 0.283019 +257.5 0.188679 +273.3 0.204403 +273.7 0.235849 +283.3 0.141509 + +# SampleName = Methionine sulfoximine +# InChI = InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 +# InChIKey = SXTAYKAGBXMACB-DPVSGNNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.58724400000847 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001000101100000101000100000001001010101101110000001010000001100111110011101000111000101100100011100101111111110010000000000000000000000000000 +48.8 0.277521 +61.2 5.180389 +62.1 60.777058 +63.1 100 +78.1 69.565217 +92.2 0.555042 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.28590800000234 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +40.2 1.997337 +41.1 1.331558 +42.3 12.782956 +49.9 1.864181 +52.3 0.399467 +59.5 0.532623 +63.9 7.58988 +65.1 13.315579 +66.3 9.986684 +78.2 0.932091 +79.2 1.198402 +82.9 1.065246 +90.1 33.155792 +91.9 2.396804 +92.3 3.595206 +93.4 1.997337 +105.4 1.198402 +106.8 2.263648 +108 1.198402 +109.1 2.929427 +110.1 0.532623 +114.4 3.595206 +115.1 1.997337 +116.1 15.845539 +117.2 22.503329 +117.6 3.861518 +130.9 0.266312 +136.9 2.929427 +139.2 3.195739 +140 6.125166 +141.2 23.834887 +143.2 2.663116 +149 1.065246 +152.9 0.532623 +164.2 1.59787 +166.3 100 +167.4 10.652463 +168.4 3.861518 +179.9 1.864181 +192.7 1.065246 +194.4 5.858855 +208.1 1.331558 + +# SampleName = Myristoleate +# InChI = InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5- +# InChIKey = YWWVWXASSLXJHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -186.0040720000029 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010000000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +44 75 +45 100 +59 81.25 +60.2 12.5 +66.7 25 +71.1 93.75 +134.7 18.75 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +37 0.078914 +59.1 0.189394 +70.9 0.299874 +85.1 0.126263 +89.1 0.173611 +92.6 0.047348 +99 1.010101 +113.2 0.094697 +130.4 2.39899 +131 100 + +# SampleName = Gibberellate +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22) +# InChIKey = IXORZMNAPKEEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -134.36242400001674 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +43.1 0.304751 +45.1 0.152376 +45.9 0.166228 +59.2 0.484832 +61.1 0.23549 +70.9 7.1201 +73 0.678764 +78.7 0.124671 +83.4 11.580551 +95.4 0.193933 +97.3 0.096966 +100.7 0.041557 +105.4 0.277047 +119 0.692617 +128.7 0.027705 +131 0.443275 +131.9 0.069262 +132.7 0.096966 +133.8 0.18008 +134.8 0.207785 +137.2 0.110819 +141 0.083114 +143.3 100 +144.9 0.249342 +146 0.138523 +147.1 0.166228 +150.5 0.041557 +155.1 0.498684 +156.9 0.18008 +158.7 0.18008 +161.2 5.859537 +165.5 0.096966 +169.2 0.374013 +171.2 0.346308 +172.2 0.041557 +173.4 0.526389 +177.1 0.096966 +180.9 0.221637 +183.1 0.567946 +185.1 1.329824 +187.2 0.18008 +193.1 0.207785 +195 0.096966 +197.3 1.676132 +198.3 0.124671 +199.2 0.332456 +201.3 3.657016 +203.1 0.110819 +205.4 0.138523 +209.2 0.290899 +211.2 0.152376 +213.4 1.870065 +215.4 0.997368 +217.1 0.055409 +219.4 0.166228 +221.3 40.656601 +223.3 0.207785 +224.1 0.207785 +225 0.263194 +227.2 8.602299 +237.4 0.664912 +239.3 41.834049 +241.2 0.096966 +243.4 0.249342 +245.5 0.263194 +255 1.994736 +257.2 5.942651 +264.9 0.23549 +271.5 4.792908 +273.3 10.86023 +283.4 3.005957 +289 0.027705 +299.7 0.069262 +301.3 5.000693 +327.7 0.789583 +345.5 10.167613 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +46.1 0.010933 +81.8 0.015306 +84 0.136658 +84.6 0.012026 +126 0.00656 +128 100 + +# SampleName = 2-Oxoglutarate +# InChI = InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) +# InChIKey = KPGXRSRHYNQIFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247291999993195 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +57 1.205511 +88.9 0.229621 +101.1 42.709529 +127 0.516648 +145.1 100 + +# SampleName = 4-METHYLVALERIC ACID +# InChI = InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) +# InChIKey = FGKJLKRYENPLQH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.45362399999556 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001000000000000010000000100110100001001000001000000100000001010000110101100010000000000000000000000000000 +58.8 20 +69.3 26.666667 +114.8 100 + +# SampleName = Myristoleate +# InChI = InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5- +# InChIKey = YWWVWXASSLXJHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -186.0040720000029 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010000000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.1 0.024012 +94.8 0.002463 +141.1 0.006157 +142.8 0.013545 +149.1 0.017239 +160.9 0.003694 +165.4 0.146534 +179 0.011082 +181.1 0.026475 +183.2 0.006773 +189.3 0.023396 +193 0.011082 +207.5 0.015392 +209.9 0.002463 +224.7 0.770841 +225.3 100 +243 0.020318 +412.5 0.002463 +425.7 0.005541 +439.7 0.001847 +441.4 0.006773 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -113.90175200000385 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +58.1 0.744308 +59 0.213441 +95.1 0.030101 +97 0.041046 +127.5 0.008209 +128.4 0.005473 +144 2.875985 +145 7.681151 +156.9 0.095775 +159.2 0.027364 +159.6 0.030101 +169.3 0.027364 +171 0.922176 +174.5 0.024628 +185.1 0.013682 +186.9 0.049256 +189 0.049256 +213.1 0.046519 +216.3 100 +231.3 53.904882 + +# SampleName = N-Methylanthranilate +# InChI = InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) +# InChIKey = WVMBPWMAQDVZCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252800000926 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000001000100000000000000100000000011001000010101000100001000101100101111111111000000000000000000000000000 +59.2 3.048066 +89.8 0.7034 +104.3 3.516999 +106.1 89.800703 +150.1 100 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +45.8 0.225028 +58.7 0.043755 +59.7 0.012502 +81.9 1.662708 +84.1 3.287911 +95.5 0.025003 +110.2 0.168771 +125.8 0.062508 +128 100 + +# SampleName = Homocystine +# InChI = InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) +# InChIKey = ZTVZLYBCZNMWCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -47.87299200000916 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101100010000000010000001100000100011101011010000101110100011100101111111010010000000000000000000000000000 +59.2 13.592233 +59.6 2.427184 +60.7 1.213592 +71.1 0.970874 +71.8 20.145631 +73.2 2.912621 +79.1 2.669903 +85.1 1.456311 +87.7 2.669903 +88.9 1.456311 +93 3.398058 +96.6 5.339806 +102.8 4.368932 +115.2 35.679612 +117.2 4.61165 +128.9 4.61165 +131.3 2.184466 +131.8 100 +134 66.504854 +137.1 2.427184 +141 0.970874 +145.4 0.485437 +147.2 8.252427 +149.3 0.485437 +151.1 2.184466 +154.7 2.427184 +162.9 0.485437 +165.9 2.184466 +199.3 1.456311 +205.1 5.825243 +206.4 5.582524 +207.5 23.786408 +208.9 5.582524 +221 2.184466 +223.1 3.15534 +233.5 0.728155 +267.2 16.262136 + +# SampleName = PARA NITRO ANILINE +# InChI = InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 +# InChIKey = TYMLOMAKGOJONV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.651432000008754 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000001000000000100000001000000000000000010010100000100101100000101000101100001011011111000000000000000000000000000 +46.2 100 +50.1 0.074482 +58.9 0.089379 +65.2 0.238344 +66 0.148965 +75 0.074482 +76.9 0.044689 +91.1 0.863995 +93.2 1.117235 +107.1 3.75391 +137.3 0.938478 + +# SampleName = PARA NITRO ANILINE +# InChI = InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 +# InChIKey = TYMLOMAKGOJONV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.651432000008754 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000001000000000100000001000000000000000010010100000100101100000101000101100001011011111000000000000000000000000000 +45.4 0.015147 +58.9 0.035975 +61.3 0.004418 +74.6 0.007574 +93.2 0.028401 +107.1 0.350913 +119 0.003156 +135.7 0.013254 +137.1 100 + +# SampleName = Homocystine +# InChI = InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) +# InChIKey = ZTVZLYBCZNMWCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -47.87299200000916 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101100010000000010000001100000100011101011010000101110100011100101111111010010000000000000000000000000000 +33.2 8.163265 +45 4.081633 +59.2 26.530612 +70.9 100 +71.9 69.387755 +72.7 14.285714 +78.9 35.714286 +81.1 4.081633 +115.2 4.081633 + +# SampleName = Methanesulfonate +# InChI = InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H +# InChIKey = AFVFQIVMOAPDHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.16101200001208 +# MSLevel = MS2 +# IonizedPrecursorMass = 95 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000000100001000000001000100000100000000000101000100000100100000010100000000001100010000000000000000000000000000 +59.5 0.033535 +65.3 0.192824 +66.9 0.067069 +76.9 0.18444 +78.1 0.041918 +80 72.484909 +93.9 0.067069 +95 100 + +# SampleName = Galacturonate 1-phosphate +# InChI = InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1 +# InChIKey = AIQDYKMWENWVQJ-DTEWXJGMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.7071820000182925 +# MSLevel = MS2 +# IonizedPrecursorMass = 273 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000010000000010001000100000100000000001101100110000110110010010101010100101000111000000000000000000000000000 +43.3 0.132494 +45.3 0.298112 +55.2 0.529977 +57.1 1.424313 +59.3 5.895992 +71.1 2.186154 +73.2 0.828089 +79 100 +83.1 0.662471 +85.2 3.676714 +86.9 1.02683 +97 37.528983 +99 0.596224 +106 0.066247 +113.2 0.231865 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +42.4 36.842105 +52.1 100 + +# SampleName = N-Methylalanine +# InChI = InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H +# InChIKey = GDFAOVXKHJXLEI-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +42.2 58.333333 +102 100 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -113.90175200000385 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +45.2 0.023043 +58.3 5.685811 +58.9 0.610634 +84.2 0.057607 +94.9 0.103693 +96.8 0.057607 +97.1 0.017282 +106.9 0.011521 +117.9 0.264992 +130.9 0.293796 +132.1 0.074889 +144.1 100 +145 41.793882 +146.9 0.017282 +156.9 1.192465 +158.3 0.218907 +159 0.040325 +170.9 0.645198 +173.1 0.040325 +174 0.224667 +176.8 0.063368 +216.3 49.876145 +231.1 1.008123 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -125.52905600000486 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +59.2 2.930622 +115.1 0.358852 +134.7 0.179426 +142.7 0.119617 +149.2 0.239234 +155.4 0.239234 +163.1 0.299043 +185.2 16.38756 +199.1 1.255981 +209 3.708134 +212.2 0.717703 +245.3 100 +455.2 0.179426 + +# SampleName = Homocystine +# InChI = InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) +# InChIKey = ZTVZLYBCZNMWCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -47.87299200000916 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101100010000000010000001100000100011101011010000101110100011100101111111010010000000000000000000000000000 +59.1 55.555556 +71 69.230769 +72.2 100 +72.5 11.965812 +79 24.786325 +88.2 42.735043 +93 10.25641 +97.1 9.401709 +98.7 3.418803 +103.1 7.692308 +115.1 58.119658 +132.1 7.692308 +141.8 2.564103 +150.7 5.982906 +205.6 6.837607 +207 9.401709 +207.5 28.205128 + +# SampleName = cis-4-Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 +# InChIKey = PMMYEEVYMWASQN-QWWZWVQMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +84.1 0.049237 +112 0.328246 +128.8 0.114886 +129.8 100 + +# SampleName = MALEIC ACID +# InChI = InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H +# InChIKey = VZCYOOQTPOCHFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +27 0.128586 +40.7 0.019782 +44.9 0.029674 +59 0.187933 +69.7 0.148368 +70.9 100 +72.7 0.029674 +74.9 0.049456 +97.4 0.326409 +114.2 0.089021 +115.1 14.292779 + +# SampleName = Methanesulfonate +# InChI = InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H +# InChIKey = AFVFQIVMOAPDHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.16101200001208 +# MSLevel = MS2 +# IonizedPrecursorMass = 95 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000000100001000000001000100000100000000000101000100000100100000010100000000001100010000000000000000000000000000 +66.7 0.046901 +77 0.070351 +78.3 0.039084 +79.2 0.226686 +80.1 100 +95 8.950207 + +# SampleName = (Methylthio)acetic acid +# InChI = InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5) +# InChIKey = HGTBAIVLETUVCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.5744319999981826 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000001000010100001000000000010000000100100000001001000001000001100000000000001110101100010000000000000000000000000000 +33.3 4.663212 +44.9 6.735751 +45.9 100 +59.2 7.253886 +61.2 4.663212 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.00272000000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 240 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +118.2 0.391773 +150.1 0.171401 +179.3 2.081293 +180.2 5.06856 +192.3 5.386876 +194.4 3.67287 +196.3 100 +205.5 0.416259 +207.4 1.469148 +224.2 0.195886 +224.5 0.146915 +240.1 0.808031 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.33706800000186 +# MSLevel = MS2 +# IonizedPrecursorMass = 213 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +87.8 0.84674 +89.1 0.338696 +110.2 0.254022 +126.1 0.254022 +130.1 1.862828 +131 3.217612 +147.9 1.27011 +169.1 0.254022 +180.3 4.911092 +197.3 1.185436 +198.4 100 +213.2 67.400508 + +# SampleName = PARA NITRO ANILINE +# InChI = InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 +# InChIKey = TYMLOMAKGOJONV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.651432000008754 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000001000000000100000001000000000000000010010100000100101100000101000101100001011011111000000000000000000000000000 +45.2 0.033051 +46.1 1.013551 +59 0.064527 +73.6 0.004722 +75 0.014165 +77.3 0.006295 +78.9 0.007869 +90.1 0.009443 +90.8 0.025181 +93 0.476872 +105.1 0.004722 +107.1 20.005036 +118.7 0.007869 +135.8 0.04092 +137.1 100 + +# SampleName = 8-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11) +# InChIKey = KDMSVYIHKLZKET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.66837199998236 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +35.1 0.568828 +43.4 0.455063 +55.1 1.251422 +57.3 0.265453 +59.1 0.417141 +82.9 0.872203 +85 1.782328 +109 1.592719 +111.2 12.210846 +113.2 100 +123.4 2.123625 +141 2.085703 +157.1 4.361016 +159.1 31.399317 + +# SampleName = PARA TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = LPNBBFKOUUSUDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +59 0.091505 +88.6 0.030502 +91.2 6.115602 +134.4 1.30395 +135.1 100 + +# SampleName = 4-Nitrophenyl phosphate +# InChI = InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H +# InChIKey = XZKIHKMTEMTJQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.002458000021534 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000010000001000001110000000000000000000000100000001000100000110000010010101100110101100110011010101010001111011111000000000000000000000000000 +46 0.031882 +58.9 0.028693 +77.9 0.047822 +79 100 +92.9 0.076516 +138 0.031882 +157.9 0.031882 +159.9 0.038258 +185.3 0.76516 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -177.6242039999829 +# MSLevel = MS2 +# IonizedPrecursorMass = 456 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +79.1 10.569106 +84.1 4.878049 +84.9 4.065041 +88.1 4.065041 +92.8 6.504065 +95.2 3.252033 +110.9 4.878049 +125 9.756098 +126.1 10.569106 +129.9 22.764228 +136.8 2.439024 +154.2 7.317073 +169.6 5.691057 +172.1 10.569106 +179.4 3.252033 +180.2 4.878049 +188.1 4.065041 +214.8 4.065041 +227.6 5.691057 +237 2.439024 +240.5 4.065041 +253.3 9.756098 +253.9 2.439024 +268.3 5.691057 +269.3 3.252033 +270.6 4.878049 +271.5 5.691057 +278.5 8.943089 +280.5 6.504065 +282 7.317073 +283.4 3.252033 +284.8 4.065041 +286.3 100 +286.9 4.065041 +298.7 8.130081 +306 5.691057 +307.2 2.439024 +308.4 3.252033 +322.7 6.504065 +334.9 5.691057 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.28590800000234 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +44.2 0.038457 +59 0.102551 +82.1 0.038457 +90.3 0.102551 +99.6 0.076913 +105.1 1.051147 +105.8 2.025381 +109.1 0.307653 +110 0.640943 +117.9 0.076913 +120.2 0.051275 +121.8 0.076913 +128.1 0.628125 +133.1 0.307653 +133.9 1.897193 +136.7 3.85848 +141.1 0.076913 +142.8 0.256377 +149.3 0.499936 +150.1 1.230611 +165.8 0.294834 +167.2 0.525574 +177.1 1.461351 +178.2 4.819895 +193.9 0.051275 +210.1 100 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +65.8 1.002004 +78.3 100 +92.2 1.002004 +121.8 0.400802 + +# SampleName = META TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = GPSDUZXPYCFOSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +91.8 100 +107.5 33.333333 + +# SampleName = Norvaline +# InChI = InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = SNDPXSYFESPGGJ-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101100100011001000010000000100000001100100111111110010000000000000000000000000000 +44.9 17.647059 +59.2 8.823529 +68 20.588235 +70.1 5.882353 +72.3 7.352941 +99.8 11.764706 +116.2 100 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +50.6 100 + +# SampleName = 5-Methoxytryptamine +# InChI = InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = JTEJPPKMYBDEMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.33706800000186 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001101001000110011000001110000100110011100010000011000111001101111011110111111000000000000000000000000000 +44.6 5.681818 +59.1 25 +83.3 5.113636 +126.3 7.386364 +128.8 34.659091 +143.1 19.318182 +143.5 15.909091 +145.2 3.977273 +155.6 1.704545 +170.8 9.090909 +174.1 100 +189.1 32.386364 + +# SampleName = 4-Nitrophenyl phosphate +# InChI = InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H +# InChIKey = XZKIHKMTEMTJQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.002458000021534 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000010000001000001110000000000000000000000100000001000100000110000010010101100110101100110011010101010001111011111000000000000000000000000000 +45.3 0.014384 +63.1 0.095891 +76.3 0.014384 +79 100 +92.1 0.033562 +108 0.254111 +137.8 0.153426 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -332.33395199999904 +# MSLevel = MS2 +# IonizedPrecursorMass = 469 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +97 10.243902 +99.1 6.341463 +110.9 1.95122 +116.4 0.97561 +133.2 1.463415 +175.2 1.95122 +469.6 100 + +# SampleName = Methanesulfonate +# InChI = InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H +# InChIKey = AFVFQIVMOAPDHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.16101200001208 +# MSLevel = MS2 +# IonizedPrecursorMass = 95 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000000100001000000001000100000100000000000101000100000100100000010100000000001100010000000000000000000000000000 +64.8 0.156523 +76.9 0.184145 +78.6 0.036829 +79.2 0.119694 +80 72.102016 +95 100 + +# SampleName = PARA TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = LPNBBFKOUUSUDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +59.2 0.194401 +89.4 0.155521 +91.1 100 +92.8 0.388802 +106.9 0.427683 +120.4 0.311042 +135 26.477449 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.28590800000234 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +39.9 0.916497 +41.6 1.425662 +42 6.924644 +46.1 1.221996 +51.4 0.407332 +59 0.712831 +64.3 3.360489 +65 9.266802 +66.1 7.535642 +76.6 0.712831 +78.4 2.953157 +80.2 1.323829 +81.3 1.120163 +82 1.629328 +89 0.712831 +90 21.894094 +92 1.832994 +93 2.03666 +93.3 1.221996 +101.9 2.138493 +104.6 2.240326 +106.2 6.211813 +107.2 10.386965 +109 6.10998 +114.3 1.527495 +114.5 0.610998 +116.2 28.513238 +117.1 28.309572 +117.9 6.619145 +121.1 1.01833 +121.9 0.712831 +122.3 0.712831 +132.3 0.509165 +133.2 1.731161 +133.9 0.712831 +137 13.034623 +140 6.313646 +140.8 32.688391 +142 2.03666 +143 20.977597 +147.8 0.814664 +149.3 3.05499 +149.9 0.712831 +156.3 0.305499 +164.9 0.610998 +166.1 100 +167.2 63.034623 +168.1 8.350305 +177.1 0.712831 +180.3 0.509165 +181.7 1.527495 +182.4 4.378819 +183.4 1.527495 +192.5 0.814664 +194.1 8.757637 +208.2 3.156823 +210.1 26.782077 + +# SampleName = Methionine sulfoximine +# InChI = InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 +# InChIKey = SXTAYKAGBXMACB-DPVSGNNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.58724400000847 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001000101100000101000100000001001010101101110000001010000001100111110011101000111000101100100011100101111111110010000000000000000000000000000 +62.1 0.034014 +78 21.870748 +97 0.093537 +100.3 0.408163 +107.4 0.085034 +114.9 0.042517 +118.9 0.05102 +137.2 0.034014 +150.9 0.034014 +179.2 100 + +# SampleName = 5-Methoxytryptamine +# InChI = InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = JTEJPPKMYBDEMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.33706800000186 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001101001000110011000001110000100110011100010000011000111001101111011110111111000000000000000000000000000 +44.8 3.100775 +59.1 13.953488 +144.2 100 +144.9 2.325581 +155.7 7.751938 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.78384399999936 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +40.9 0.642792 +78.9 0.918274 +93.9 3.948577 +96 2.479339 +96.5 1.561065 +106.3 0.826446 +106.9 1.285583 +118.4 1.469238 +121 6.244261 +122.3 100 +132.6 0.642792 +135 3.305785 +135.8 0.459137 +140.3 1.285583 +148.6 1.37741 +164 71.625344 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 +# InChIKey = CMWTZPSULFXXJA-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.01830799998334 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +59 0.201288 +96.3 0.201288 +168.6 0.281804 +170.1 7.246377 +185.2 100 +193 0.523349 +196.1 0.523349 +199 0.080515 +211.1 0.362319 +229.1 19.847021 + +# SampleName = 6-Methylmercaptopurine +# InChI = InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +# InChIKey = UIJIQXGRFSPYQW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.041191999998546 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000000000010000110000000001010111010000100001001010010001000000100000001110010000000000010000101000101100001000111101000000000000000000000000000 +35.4 0.036459 +59.1 0.057293 +85.2 0.610429 +100.7 0.011459 +103 0.010417 +105.2 0.004167 +119.4 0.029167 +120.8 0.026042 +128.9 0.477093 +135.1 0.005208 +136.8 0.008334 +148.9 0.007292 +150.1 0.818767 +163.9 0.017709 +165.2 100 + +# SampleName = cis,cis-Muconic acid +# InChI = InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-/f/h7,9H +# InChIKey = TXXHDPDFNKHHGW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +53.2 0.051198 +59 27.063281 +69 0.020479 +84.6 0.025599 +95.5 0.035839 +97.1 5.560106 +99.4 0.076797 +103 0.327667 +112.8 0.015359 +123.3 0.476142 +141.1 100 + +# SampleName = L-(-)-Mandelic acid +# InChI = InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H +# InChIKey = IWYDHOAUDWTVEP-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +32.2 0.03625 +37 0.040781 +45.2 0.634374 +46 0.095156 +46.7 0.009062 +56.9 0.022656 +59.2 100 +61 1.608591 +71.2 0.027187 +72.1 0.027187 +72.8 0.235625 +74.3 0.027187 +75 0.049844 +77.2 0.489374 +85.9 0.054375 +87.3 0.03625 +89.1 0.271875 +91.1 0.031719 +92.4 0.208437 +92.9 0.013594 +97.1 0.140469 +101 0.131406 +105 0.10875 +107.3 0.303593 +108.1 0.049844 +115 0.185781 +136.1 0.18125 +151.5 0.018125 + +# SampleName = 7-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) +# InChIKey = FZWGECJQACGGTI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.783844000027784 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41.9 1.702128 +91.6 0.567376 +94.5 0.567376 +105.9 6.950355 +117.9 0.567376 +119 1.843972 +121 18.723404 +121.8 2.12766 +135.9 0.992908 +145.8 0.992908 +146.9 11.489362 +149.3 11.489362 +164 100 + +# SampleName = 7-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) +# InChIKey = FZWGECJQACGGTI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.783844000027784 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +118.2 1.036055 +147.5 0.207211 +164 100 +165.2 1.036055 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 +# InChIKey = CMWTZPSULFXXJA-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.01830799998334 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +32.2 0.302115 +59.1 0.805639 +78.8 0.352467 +94.5 0.151057 +96.9 0.40282 +115.5 0.151057 +139.1 0.302115 +169.1 3.071501 +170.3 100 +185.5 11.077543 +193.5 0.704935 +196.3 1.057402 +229 2.316213 +229.8 0.251762 + +# SampleName = Methanesulfonate +# InChI = InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H +# InChIKey = AFVFQIVMOAPDHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.16101200001208 +# MSLevel = MS2 +# IonizedPrecursorMass = 95 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000000100001000000001000100000100000000000101000100000100100000010100000000001100010000000000000000000000000000 +36.7 0.044126 +77.2 0.132377 +78.7 0.198566 +80.2 100 +95 9.564258 + +# SampleName = 7-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) +# InChIKey = FZWGECJQACGGTI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.783844000027784 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +42.2 16.444444 +66.3 4.888889 +67.4 2.666667 +79.2 3.555556 +106 100 +121 1.333333 + +# SampleName = 7-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) +# InChIKey = FZWGECJQACGGTI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.783844000027784 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41.3 21.917808 +41.8 26.027397 +66.3 13.69863 +78.8 13.69863 +106.3 100 + +# SampleName = 2-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) +# InChIKey = JKRDADVRIYVCCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.66837200001078 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010001000101110100001001011011000000100000011000010110101100010000000000000000000000000000 +44.8 0.525146 +59.4 0.181781 +73.3 0.080792 +83.4 0.201979 +87.3 0.242375 +96.7 0.222177 +111.2 1.615835 +112.2 0.181781 +113.3 100 +141.3 4.423349 +156.9 1.434054 +159.1 49.12139 + +# SampleName = (S)-Mandelate +# InChI = InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 +# InChIKey = IWYDHOAUDWTVEP-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +44.8 3.921569 +59.1 100 +77.1 29.411765 +91.9 66.666667 +104.8 9.803922 +107.8 19.607843 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -332.33395199999904 +# MSLevel = MS2 +# IonizedPrecursorMass = 469 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +295.3 1.538462 +369.6 1.318681 +371.2 0.879121 +431.3 0.43956 +433.4 3.736264 +469.7 100 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +59.2 0.312695 +77.9 14.946842 +122.1 100 + +# SampleName = (Methylthio)acetic acid +# InChI = InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5) +# InChIKey = HGTBAIVLETUVCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.5744319999981826 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000001000010100001000000000010000000100100000001001000001000001100000000000001110101100010000000000000000000000000000 +45.9 100 +59.3 9.82659 +61.1 86.705202 +73.1 5.780347 +104.9 69.942197 + +# SampleName = METHYLMALONIC ACID +# InChI = InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) +# InChIKey = ZIYVHBGGAOATLY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010000000000000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +55.2 100 +59.2 4.651163 +73.1 89.147287 + +# SampleName = MALONIC ACID +# InChI = InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) +# InChIKey = OFOBLEOULBTSOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +57.3 0.100894 +59.2 38.152205 +75.3 1.441338 +102.1 0.122514 +103 100 + +# SampleName = cis,cis-Muconic acid +# InChI = InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-/f/h7,9H +# InChIKey = TXXHDPDFNKHHGW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +52.9 0.740994 +59.1 100 +69.1 0.170999 +82.4 0.068399 +84.3 0.068399 +97 1.926585 +99.1 0.091199 +103 0.113999 +141.4 1.037392 + +# SampleName = META TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = GPSDUZXPYCFOSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +74.8 3.658537 +91 100 +92.3 25.609756 +93.3 6.097561 +118.9 6.097561 +135.2 26.829268 + +# SampleName = Methanesulfonate +# InChI = InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H +# InChIKey = AFVFQIVMOAPDHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.16101200001208 +# MSLevel = MS2 +# IonizedPrecursorMass = 95 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000000100001000000001000100000100000000000101000100000100100000010100000000001100010000000000000000000000000000 +64.8 0.010296 +80.1 0.573135 +95.1 100 + +# SampleName = cis,cis-Muconic acid +# InChI = InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-/f/h7,9H +# InChIKey = TXXHDPDFNKHHGW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +41.1 0.343446 +59.1 100 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721200001125 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +41.1 1.225741 +45.7 0.068097 +58.1 0.578822 +59 1.430031 +83.3 5.652026 +84.3 1.566224 +92.7 0.40858 +101.1 0.238338 +102 100 +126.8 1.123596 +127.3 0.374532 +144 8.852571 +145.2 28.362274 +171.4 0.40858 + +# SampleName = MALEIC ACID +# InChI = InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H +# InChIKey = VZCYOOQTPOCHFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +27.5 2.522704 +46.1 0.403633 +69.1 0.605449 +71 100 +115 1.210898 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -177.6242039999829 +# MSLevel = MS2 +# IonizedPrecursorMass = 456 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +172.1 0.252101 +188.4 1.512605 +189.3 2.184874 +210.8 0.336134 +227.5 0.504202 +228.4 1.512605 +283.1 1.260504 +307.6 0.420168 +325.6 1.764706 +347 0.336134 +351.5 0.840336 +396.1 3.865546 +413.8 1.092437 +419.9 1.260504 +439.3 0.672269 +456.4 100 + +# SampleName = Gly-Leu +# InChI = InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 +# InChIKey = DKEXFJVMVGETOO-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81637200000682 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000001110010000100010000011100101010011001010011000001100100010110101111111110010000000000000000000000000000 +42.2 0.223922 +44.2 0.354544 +55.4 0.130621 +56.5 0.429185 +58 0.373204 +72.9 39.055794 +82.2 2.332525 +83 0.765068 +84.3 0.746408 +85.9 0.447845 +86.9 0.074641 +92.4 0.167942 +96.6 0.167942 +114.2 2.201903 +124.8 0.167942 +125.9 0.391864 +130 100 +138.9 0.391864 +141 3.564098 +143.4 18.716178 +150.8 0.317223 +168.9 0.149282 +187 1.231573 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.38409999999544 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +40.3 51.724138 +40.9 24.137931 +44.7 10.344828 +59.2 48.275862 +64.8 100 +82.1 17.241379 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.00272000000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 240 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +65.3 3.846154 +74.7 6.410256 +77 16.666667 +92.5 100 +104.8 8.974359 +116 5.128205 +120.4 19.230769 +130.3 7.692308 +179.3 65.384615 +180.1 92.307692 +192.6 73.076923 +193.3 12.820513 +194.5 48.717949 +196.1 20.512821 + +# SampleName = 8-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11) +# InChIKey = KDMSVYIHKLZKET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.66837199998236 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +45.1 0.009018 +59.2 0.027055 +74.6 0.006764 +83.2 0.051856 +85 0.027055 +86.9 0.020291 +92.7 0.009018 +95 0.004509 +96.8 0.018037 +99 0.013528 +105.1 0.013528 +111.3 0.471209 +111.6 0.056365 +113.3 21.362222 +115.2 0.175858 +122.9 0.926636 +128.8 0.004509 +141.3 2.944492 +156.9 2.05393 +157.7 0.063128 +159.1 100 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +79.8 13.72549 +82.1 18.627451 +84.1 8.823529 +129.8 100 + +# SampleName = 5-Methoxytryptamine +# InChI = InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = JTEJPPKMYBDEMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.33706800000186 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001101001000110011000001110000100110011100010000011000111001101111011110111111000000000000000000000000000 +45.2 2.232143 +59 7.366071 +101 1.116071 +126.9 7.589286 +128.9 17.633929 +142.9 8.482143 +143.3 6.026786 +144.8 2.455357 +155.8 1.116071 +157.4 0.669643 +174 3.794643 +189.5 100 + +# SampleName = Myristate +# InChI = InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) +# InChIKey = TUNFSRHWOTWDNC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -201.65413600000193 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.3 1.064774 +78.8 1.863354 +85.2 26.264419 +90.4 0.354925 +92.9 2.040816 +97 0.79858 +98.9 0.443656 +121.1 3.10559 +122.7 0.266193 +129.2 7.00976 +130.2 0.354925 +207.2 0.621118 +209.3 2.928128 +227.5 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 +# InChIKey = CMWTZPSULFXXJA-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.01830799998334 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +79.2 1.824212 +169.2 100 +170.3 5.638474 + +# SampleName = 2-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) +# InChIKey = JKRDADVRIYVCCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.66837200001078 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010001000101110100001001011011000000100000011000010110101100010000000000000000000000000000 +54.8 100 +109.3 100 + +# SampleName = 2-Oxoglutarate +# InChI = InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) +# InChIKey = KPGXRSRHYNQIFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247291999993195 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +56.8 100 +100.7 42.857143 + +# SampleName = 2-Hydroxyhexanoate +# InChI = InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9) +# InChIKey = NYHNVHGFPZAZGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824400001274 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000101110100001001000011000000100000011000010110101100010000000000000000000000000000 +35.4 0.217642 +44.9 0.919428 +54.9 0.0533 +58.1 0.044417 +60.8 0.008883 +72.9 0.1066 +73.4 0.031092 +80.8 0.066625 +83.2 1.572355 +85.2 100 +98.9 0.062184 +99.5 0.02665 +101.1 0.857244 +113 2.736075 +129.3 2.003198 +130.4 0.430843 +131 41.902816 + +# SampleName = 2-Hydroxyhexanoate +# InChI = InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9) +# InChIKey = NYHNVHGFPZAZGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824400001274 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000101110100001001000011000000100000011000010110101100010000000000000000000000000000 +55.5 52.173913 +81.1 47.826087 +83.1 100 +85 13.043478 + +# SampleName = 2-Hydroxyhexanoate +# InChI = InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9) +# InChIKey = NYHNVHGFPZAZGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824400001274 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000101110100001001000011000000100000011000010110101100010000000000000000000000000000 +35.3 0.747608 +45.2 2.422249 +55.4 2.033493 +55.8 0.20933 +57.5 0.598086 +58.9 0.179426 +69.3 0.059809 +73 0.62799 +73.3 0.358852 +81.4 2.332536 +83.3 17.314593 +84 1.315789 +85.2 100 +100.1 0.239234 +100.9 1.076555 +113.4 1.824163 +129.2 0.687799 +131 2.392344 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 +# InChIKey = CMWTZPSULFXXJA-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.01830799998334 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +78.9 4.093567 +140.6 3.625731 +169.3 100 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +37.1 25 +70.7 37.5 +83.4 50 +85.3 56.25 +130.8 100 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +70.7 0.019426 +84.2 0.019426 +85.8 0.009713 +87.9 0.019426 +94.2 0.012951 +129.3 0.356148 +130.1 100 + +# SampleName = PARA NITRO ANILINE +# InChI = InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 +# InChIKey = TYMLOMAKGOJONV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.651432000008754 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000001000000000100000001000000000000000010010100000100101100000101000101100001011011111000000000000000000000000000 +37.3 0.167317 +45.2 0.353226 +46.1 100 +59.1 0.557724 +64.8 0.185908 +91.2 1.543038 +91.5 0.241681 +93 3.922662 +106.4 0.501952 +107.1 81.520729 +118.8 0.204499 +137.2 67.335936 + +# SampleName = cis-4-Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 +# InChIKey = PMMYEEVYMWASQN-QWWZWVQMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +44.8 2.816901 +53.8 1.971831 +57.2 5.352113 +57.5 2.535211 +65.8 4.788732 +68 15.492958 +70.7 17.464789 +72.9 12.676056 +82.3 25.352113 +84 47.887324 +85.9 2.816901 +112.3 23.380282 +128.1 3.098592 +130.1 100 + +# SampleName = 4-Hydroxy-3-methoxymandelate +# InChI = InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/f/h12H +# InChIKey = CGQCWMIAEPEHNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +52.8 0.401606 +58.8 0.334672 +64.8 0.535475 +80.8 1.204819 +91.5 1.004016 +92.3 2.744311 +93.4 1.271754 +106.8 0.736278 +107.9 9.236948 +109.1 4.216867 +119.2 2.208835 +136 17.536814 +137.1 100 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +40.4 8.571429 +42.2 25.714286 +45.2 11.428571 +52 62.857143 +81.8 100 + +# SampleName = Pyrrole 2-carboxylate +# InChI = InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) +# InChIKey = WRHZVMBBRYBTKZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000000000011000000000000000000000000111001000010000010100001000101100101101011011000000000000000000000000000 +46.1 1.238816 +62.6 0.275292 +66.2 100 +78.9 0.550585 +79.2 0.344116 +80 0.550585 +81.3 0.619408 +110 10.874054 + +# SampleName = GLYCINE +# InChI = InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) +# InChIKey = DHMQDGOQFOQNFH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 74 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100000000011001000011000001100000000100101111111010010000000000000000000000000000 +74.2 100 + +# SampleName = 4-Hydroxy-3-methoxymandelate +# InChI = InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/f/h12H +# InChIKey = CGQCWMIAEPEHNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +58.9 0.476049 +81 0.595061 +90.7 0.238024 +91.9 0.357037 +93.4 0.267777 +107.9 1.398393 +109.1 0.743826 +118.8 0.238024 +136 2.945552 +137.1 100 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 114 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +59.1 0.771903 +67.8 2.85604 +86 1.35083 +111.9 0.617522 +114.2 100 + +# SampleName = 4-Oxohexanoate +# InChI = InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9) +# InChIKey = CLJBDOUIEHLLEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010001000101010100001001001001000100100000011000010110101100010000000000000000000000000000 +35.3 0.010606 +82.8 0.083077 +85.2 6.439354 +93.1 0.017676 +97.2 0.008838 +111.1 4.58868 +128.5 5.260367 +129 100 +146.9 0.010606 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +88.3 1.30719 +91.8 1.503268 +93.9 0.915033 +100.9 0.326797 +107.9 51.111111 +110.4 0.326797 +119.8 0.849673 +120.1 1.960784 +120.7 0.457516 +121.6 1.24183 +122.7 0.718954 +129.8 4.444444 +132.8 0.261438 +136.2 33.529412 +138.3 100 +148 0.588235 +149.6 0.588235 +150.2 3.202614 +151.5 0.915033 +163.9 2.941176 +166 42.222222 + +# SampleName = 2-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 +# InChIKey = GXIURPTVHJPJLF-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.336805999988655 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +78.8 3.416891 +86.8 0.101693 +89.3 0.055931 +96.8 3.58977 +102.3 0.066101 +103.2 0.193217 +138.7 0.071185 +141 0.071185 +155.1 0.015254 +167 1.423705 +185.1 100 + +# SampleName = Prostaglandin F2a +# InChI = InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 +# InChIKey = PXGPLTODNUVGFL-BRIYLRKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -233.34818800003632 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000100000000000011100001001000010001000101110100001001111011000000110010011001010110101100011000000000000000000000000000 +59.1 0.081908 +96.8 1.028395 +107.9 0.072807 +109.2 0.036403 +111 0.045504 +128.7 0.036403 +137 0.036403 +155.2 0.036403 +171 0.172916 +173.3 0.100109 +179.3 0.063706 +190.2 0.027303 +191 0.263924 +193.6 0.455042 +207.4 0.063706 +208.9 0.127412 +211.4 0.063706 +217.3 0.464143 +219.4 0.145613 +221.6 0.282126 +229.3 0.027303 +234.9 0.591554 +247.4 0.345832 +255.3 0.32763 +263.1 0.081908 +265.5 0.091008 +273.2 0.700764 +279.8 0.127412 +281.3 0.300328 +291.4 1.656352 +299.5 0.509647 +309.4 5.697124 +317.8 1.492537 +335.5 2.238806 +353.6 100 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -327.9768440000339 +# MSLevel = MS2 +# IonizedPrecursorMass = 460 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +59.4 52.380952 +70.6 19.047619 +72.9 19.047619 +82.9 14.285714 +85 23.809524 +88.7 33.333333 +92.6 14.285714 +95 23.809524 +96.9 23.809524 +100.9 100 +113.1 23.809524 + +# SampleName = Methionine sulfoximine +# InChI = InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 +# InChIKey = SXTAYKAGBXMACB-DPVSGNNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.58724400000847 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001000101100000101000100000001001010101101110000001010000001100111110011101000111000101100100011100101111111110010000000000000000000000000000 +59.2 0.596734 +60.4 0.471106 +62 19.786432 +63.1 35.395729 +77.5 4.271357 +78.1 100 +100.5 0.125628 +107.4 0.188442 +177.2 0.188442 + +# SampleName = NONANOIC ACID +# InChI = InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) +# InChIKey = FBUKVWPVBMHYJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -123.40381600000683 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59 0.057563 +74.8 0.026863 +85 0.002303 +88.9 0.003838 +95.3 0.01228 +97 0.177293 +99 0.02149 +102.7 0.001535 +111.5 0.00307 +113.1 0.299325 +139.1 0.004605 +156 0.145825 +157.2 100 +174.9 0.093635 + +# SampleName = threo-b-Hydroxyaspartate +# InChI = InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10) +# InChIKey = YYLQUHNPNCGKJQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.14632400001915 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000001000010000010100000000000000100000000011001000010000100110000010100110101111010010000000000000000000000000000 +73.3 3.724605 +77.1 3.837472 +86 11.738149 +92.1 20.20316 +101.8 1.918736 +104.4 7.674944 +105 0.225734 +114.9 11.625282 +119.9 2.031603 +133 3.386005 +147.9 100 + +# SampleName = Methanesulfonate +# InChI = InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H +# InChIKey = AFVFQIVMOAPDHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.16101200001208 +# MSLevel = MS2 +# IonizedPrecursorMass = 95 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000000100001000000001000100000100000000000101000100000100100000010100000000001100010000000000000000000000000000 +59.1 0.026243 +60.9 0.040822 +64.8 0.011664 +79.9 0.524858 +94.1 0.064149 +95.1 100 + +# SampleName = 3-(2-Hydroxyphenyl)propionate +# InChI = InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) +# InChIKey = CJBDUOMQLFKVQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000100001001100011000000100011011001010110101001111000000000000000000000000000 +45.3 0.364758 +59.1 1.081117 +59.7 0.00731 +61.2 0.093565 +72.8 0.020467 +75.3 0.394728 +77 0.124266 +79 0.142541 +87.4 0.034356 +89.3 0.036549 +90.9 0.050437 +91.6 0.012427 +93.1 0.288736 +96.9 0.05994 +99 0.584052 +100 0.013158 +100.9 0.028508 +103 0.009503 +105 1.54675 +105.9 0.108916 +106.4 0.038011 +111.3 1.015329 +115.1 0.151312 +116.8 0.002924 +119.1 0.131576 +121.1 9.317047 +127.1 0.003655 +129.1 0.101606 +129.5 0.009503 +132.2 0.006579 +133 0.035087 +137.2 0.008041 +138.3 0.008772 +145.1 0.004386 +147.1 3.567904 +148.5 0.006579 +164.2 0.026315 +165.2 100 +185 0.004386 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.400896000094235 +# MSLevel = MS2 +# IonizedPrecursorMass = 330 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +59.2 2.12766 +130 1.215805 +130.9 7.598784 +146 37.993921 +148.3 2.12766 +162.1 13.677812 +169.1 16.109422 +171.7 1.215805 +192.2 4.559271 +210 16.413374 +266.3 100 +297.2 22.796353 +330.2 26.74772 + +# SampleName = N-Methylanthranilate +# InChI = InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) +# InChIKey = WVMBPWMAQDVZCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252800000926 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000001000100000000000000100000000011001000010101000100001000101100101111111111000000000000000000000000000 +59.1 25 +77 16.25 +104.4 13.75 +105.9 100 +150.1 26.25 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +45.8 0.058217 +84 0.213463 +128 100 + +# SampleName = Methanesulfonate +# InChI = InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H +# InChIKey = AFVFQIVMOAPDHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.16101200001208 +# MSLevel = MS2 +# IonizedPrecursorMass = 95 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000000100001000000001000100000100000000000101000100000100100000010100000000001100010000000000000000000000000000 +63.7 3.729072 +64.3 1.29376 +78.6 1.674277 +80 100 +93.1 0.380518 +93.8 0.684932 +94.5 0.456621 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -177.6242039999829 +# MSLevel = MS2 +# IonizedPrecursorMass = 456 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +93.2 6.896552 +96.9 4.827586 +125 5.517241 +129.1 5.517241 +129.4 4.137931 +142.1 13.103448 +145.7 2.068966 +150.8 2.758621 +169.3 17.931034 +172.3 26.206897 +180 29.655172 +188.2 7.586207 +210.6 3.448276 +217.9 1.37931 +227.5 13.103448 +228.6 8.965517 +229.9 6.896552 +241.1 2.068966 +245.6 3.448276 +258.2 2.068966 +267 2.068966 +269.2 4.827586 +282.6 3.448276 +286.3 64.137931 +288.8 2.068966 +306.1 2.758621 +308.2 4.137931 +322.8 4.827586 +324.6 6.896552 +325.7 2.758621 +327.4 5.517241 +336.4 9.655172 +349.3 2.758621 +350.4 13.793103 +365.9 2.068966 +367.5 5.517241 +367.9 2.758621 +369.3 1.37931 +371.2 100 +394.3 15.862069 +394.5 6.896552 +395.3 5.517241 +410.9 2.758621 +413.5 46.896552 +439.5 13.793103 +456.4 8.275862 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +45.5 57.894737 +52.1 73.684211 +59.3 31.578947 +71.7 15.789474 +82.2 100 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -215.74102800002493 +# MSLevel = MS2 +# IonizedPrecursorMass = 470 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +162 1.122344 +376.3 0.059973 +470.5 100 + +# SampleName = PYRUVIC ACID +# InChI = InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) +# InChIKey = LCTONWCANYUPML-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000001001000000000100100000010000010100101100010000000000000000000000000000 +41.2 0.028396 +43.2 2.413695 +57.9 0.060849 +59.2 0.133869 +69.4 0.020283 +86.2 0.081133 +87.1 100 + +# SampleName = D-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 +# InChIKey = ODHCTXKNWHHXJC-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708400001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +45.9 1.308106 +81.9 0.560617 +84.2 2.919879 +110.4 0.140154 +127.9 100 + +# SampleName = 2,3-PYRIDINEDICARBOXYLIC ACID +# InChI = InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) +# InChIKey = GJAWHXHKYYXBSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.581639999988738 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110000000000000000000000101001000010000110110001010001000101101011111000000000000000000000000000 +58.8 0.323415 +121.9 39.974127 +166.2 100 + +# SampleName = Methanesulfonate +# InChI = InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H +# InChIKey = AFVFQIVMOAPDHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.16101200001208 +# MSLevel = MS2 +# IonizedPrecursorMass = 95 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000000100001000000001000100000100000000000101000100000100100000010100000000001100010000000000000000000000000000 +63.9 0.535253 +78.9 0.572167 +80.2 100 +95.2 0.996678 + +# SampleName = D-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 +# InChIKey = ODHCTXKNWHHXJC-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708400001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +45.8 100 +51.7 33.333333 +82.4 73.333333 + +# SampleName = 2,3-PYRIDINEDICARBOXYLIC ACID +# InChI = InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) +# InChIKey = GJAWHXHKYYXBSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.581639999988738 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110000000000000000000000101001000010000110110001010001000101101011111000000000000000000000000000 +78.4 100 +166.1 72.727273 + +# SampleName = (Methylthio)acetic acid +# InChI = InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5) +# InChIKey = HGTBAIVLETUVCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.5744319999981826 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000001000010100001000000000010000000100100000001001000001000001100000000000001110101100010000000000000000000000000000 +45.3 0.363392 +58.5 0.053836 +60.7 1.722746 +61 9.703903 +72.9 0.323015 +104.9 100 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -177.6242039999829 +# MSLevel = MS2 +# IonizedPrecursorMass = 456 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +78.8 2.083333 +92.9 6.944444 +124.8 6.944444 +126.3 4.861111 +128.5 3.472222 +129.3 7.638889 +130.3 18.055556 +130.5 3.472222 +153.9 5.555556 +162 4.861111 +169.2 10.416667 +171.9 33.333333 +179.9 17.361111 +190.5 4.166667 +227.5 11.111111 +228.2 11.805556 +241.7 4.861111 +253 4.861111 +254.3 6.25 +268.5 5.555556 +271.1 5.555556 +282.4 7.638889 +286.3 100 +298.3 11.111111 +306.6 3.472222 +307.8 7.638889 +322.6 11.111111 +340.1 2.083333 +343.3 4.166667 +350.1 5.555556 +367.1 9.027778 +368.5 2.777778 +371.4 63.194444 +379.1 2.777778 +394.5 4.861111 + +# SampleName = 2,3-PYRIDINEDICARBOXYLIC ACID +# InChI = InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) +# InChIKey = GJAWHXHKYYXBSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.581639999988738 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110000000000000000000000101001000010000110110001010001000101101011111000000000000000000000000000 +59.1 5.660377 +77.8 62.264151 +78.5 16.981132 +91.8 5.660377 +165.8 100 + +# SampleName = 3-Phenyllactate +# InChI = InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = VOXXWSYKYCBWHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001000000000000010000000100000000001001000011000000100001010001010110101001111000000000000000000000000000 +34.8 0.186602 +59.1 0.858369 +72.9 0.149282 +96.8 0.186602 +100.8 0.093301 +103.3 0.354544 +104.7 0.074641 +111.2 0.541146 +119.2 0.410524 +147.2 7.090875 +148.9 0.223922 +165.1 100 + +# SampleName = HYDROCINNAMIC ACID +# InChI = InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) +# InChIKey = XMIIGOLPHOKFCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80356000001075 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000001000000100001001001000110101001111000000000000000000000000000 +58.8 0.254414 +70.7 0.015419 +76.9 0.1619 +87.1 0.092514 +89.1 0.131062 +92.8 0.061676 +94.5 0.015419 +103.2 0.185028 +103.5 0.046257 +104.9 34.846966 +121 0.231285 +130.7 0.238995 +131.3 0.046257 +134.2 0.053967 +147.8 0.069386 +149.3 100 + +# SampleName = (Methylthio)acetic acid +# InChI = InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5) +# InChIKey = HGTBAIVLETUVCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.5744319999981826 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000001000010100001000000000010000000100100000001001000001000001100000000000001110101100010000000000000000000000000000 +45 5.263158 +45.8 100 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +62.2 0.461437 +77.5 2.570864 +78 100 +122.2 9.558339 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714800001223 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +116.2 8.940397 +131.2 6.291391 +144 100 +145.9 0.993377 + +# SampleName = HYDROCINNAMIC ACID +# InChI = InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) +# InChIKey = XMIIGOLPHOKFCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80356000001075 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000001000000100001001001000110101001111000000000000000000000000000 +92.6 100 +102.6 18.181818 + +# SampleName = 3-Phenyllactate +# InChI = InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = VOXXWSYKYCBWHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001000000000000010000000100000000001001000011000000100001010001010110101001111000000000000000000000000000 +45 10.091743 +67.2 8.256881 +72.9 50.458716 +73.4 16.513761 +74.8 32.110092 +77.2 16.513761 +90.8 14.678899 +101 100 +103.3 20.183486 +117.2 40.366972 +119.1 49.541284 + +# SampleName = Oxamate +# InChI = InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6) +# InChIKey = SOWBFZRMHSNYGE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.016955999986749 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000000010010000000000000010000001000011001000010000100100000010100100101111010010000000000000000000000000000 +42 0.371747 +44.1 3.990087 +44.9 0.074349 +59.9 0.272615 +88.2 100 + +# SampleName = Methyl sulfate +# InChI = InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4) +# InChIKey = JZMJDSHXVKJFKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 24.24639200000911 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100000101000100000000000000100001000000001000100000100000000000101000100000100110000010100000000101100010000000000000000000000000000 +29 0.005114 +45.8 0.129131 +49.9 0.003836 +59.1 2.291121 +60.1 0.365659 +61 3.521064 +61.7 0.056255 +62.8 0.010228 +65.2 0.00895 +74.9 7.796458 +77.3 0.023013 +79.1 0.154702 +80.1 0.178994 +80.9 0.067762 +93 0.318353 +96.3 0.106118 +97.2 0.072876 +111.1 100 + +# SampleName = 5-METHYLRESORCINOL +# InChI = InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 +# InChIKey = OIPPWFOQEKKFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000110000000000001100010000000100011000001010000101101111000000000000000000000000000 +40.7 0.003973 +59.1 0.321818 +78.9 0.550269 +81.3 0.262222 +93.2 0.117205 +105.1 0.013906 +121.3 0.019865 +123 100 + +# SampleName = L-(-)-Mandelic acid +# InChI = InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H +# InChIKey = IWYDHOAUDWTVEP-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +40.5 0.127877 +43.7 0.213129 +45.1 1.023018 +45.4 0.511509 +57.8 0.468883 +59.1 100 +61.2 1.023018 +75.2 0.639386 +80.1 0.468883 + +# SampleName = 6-Methylmercaptopurine +# InChI = InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +# InChIKey = UIJIQXGRFSPYQW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.041191999998546 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000000000010000110000000001010111010000100001001010010001000000100000001110010000000000010000101000101100001000111101000000000000000000000000000 +35.2 0.232116 +40.2 0.443131 +41.1 0.56974 +50.2 0.274319 +58 9.959907 +63.9 16.037139 +65 12.006752 +66.1 8.081874 +66.9 0.84406 +68 0.654146 +70.3 1.392699 +70.7 2.131251 +75 0.675248 +79 3.144123 +82.1 39.29099 +90 56.488711 +91 24.287824 +92.1 7.280017 +96 9.305761 +96.9 0.464233 +98.1 1.329394 +106.4 2.447774 +108.9 6.224942 +117.1 100 +118.1 2.574383 +119 6.604769 +122.3 0.801857 +123 19.392277 +131.9 0.274319 +148 0.105507 +149.1 2.236759 +150.1 32.200886 + +# SampleName = N-Methylanthranilate +# InChI = InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) +# InChIKey = WVMBPWMAQDVZCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252800000926 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000001000100000000000000100000000011001000010101000100001000101100101111111111000000000000000000000000000 +90 100 + +# SampleName = 5-METHYLRESORCINOL +# InChI = InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 +# InChIKey = OIPPWFOQEKKFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000110000000000001100010000000100011000001010000101101111000000000000000000000000000 +38.9 2.120718 +41 100 +62.2 1.141925 +65.3 3.425775 +81.2 4.241436 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +42 0.678733 +45.1 0.497738 +64.8 0.271493 +70 0.135747 +71.9 26.58371 +77.1 2.171946 +91.2 4.841629 +92.3 100 +95 0.226244 +103 68.393665 +115.7 0.135747 +118.1 2.285068 +118.4 0.701357 +120.1 0.20362 +146.5 1.199095 +147.2 14.027149 +148.8 0.113122 +163.9 1.0181 + +# SampleName = 6-Methylaminopurine +# InChI = InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) +# InChIKey = CKOMXBHMKXXTNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.86922399999639 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000001001010010001000000100000001110000000010101010000101000101100001010111101000000000000000000000000000 +64.6 0.032783 +72.8 0.054639 +86.4 0.076494 +87.9 0.054639 +92.1 1.180199 +106.4 0.251339 +115.1 0.09835 +116.9 0.09835 +120.2 0.054639 +132.2 0.972571 +133 32.313408 +146 1.95607 +146.7 0.065567 +148 100 + +# SampleName = PROPIONIC ACID +# InChI = InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) +# InChIKey = XBDQKXXYIPTUBI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 73 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000101000000001001000001000000100000000000000110101100010000000000000000000000000000 +71.4 0.029214 +72.4 1.044405 +73 100 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721199998283 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +39.8 3.75 +45.7 1.25 +51 7.5 +65 17.5 +66.9 3.125 +77.9 6.25 +79.3 100 +80.3 18.125 +92 9.375 +92.4 2.5 +93.3 3.125 +93.9 6.875 +106.2 20.625 +107.2 70.625 +107.8 65.625 +121.3 43.75 +121.9 25.625 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 114 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +45.7 1.724138 +58.8 2.586207 +67.8 11.206897 +112.5 3.448276 +114.5 100 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +42.3 3.357005 +45 2.130407 +65 1.936733 +71.9 20.012912 +77.1 10.393802 +90.9 1.872176 +92.2 100 +100.8 0.387347 +103 13.621691 +116.4 0.451904 +118.4 0.774693 + +# SampleName = 5-Phosphorylribose 1-pyrophosphate +# InChI = InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1 +# InChIKey = PQGCEDQWHSBAJP-AIHAYLRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 55.46101400000225 +# MSLevel = MS2 +# IonizedPrecursorMass = 389 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000111110010010101011010101000011000000000000000000000000000 +58.4 8.695652 +79 21.73913 +93.1 23.913043 +94.9 45.652174 +97.1 17.391304 +149.3 21.73913 +158.9 21.73913 +175.2 15.217391 +177.4 65.217391 +190.6 6.521739 +198.7 8.695652 +217.1 8.695652 +223.5 6.521739 +228.4 10.869565 +241.3 13.043478 +291.2 100 +331.3 23.913043 + +# SampleName = 6-Methylaminopurine +# InChI = InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) +# InChIKey = CKOMXBHMKXXTNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.86922399999639 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000001001010010001000000100000001110000000010101010000101000101100001010111101000000000000000000000000000 +52.2 0.255591 +64.8 1.15016 +65.1 1.214058 +65.8 7.859425 +77.7 0.447284 +78.1 1.15016 +78.9 8.115016 +89.9 3.067093 +90.3 0.766773 +92.1 4.600639 +104.9 2.939297 +106.2 27.092652 +117 15.846645 +119.2 1.086262 +131.9 100 +132.9 69.968051 +143.9 1.469649 +146 2.300319 +147.8 2.747604 + +# SampleName = 1-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) +# InChIKey = SATCOUWSAZBIJO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.869224000024815 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001011110010100000001001010010001000000100000011110000000010101010000101000101100001010111101000000000000000000000000000 +65.3 8.735263 +65.8 0.321543 +78.7 0.589496 +82.2 19.185423 +90.3 0.267953 +92 2.090032 +106.2 27.277599 +107.1 100 +117.1 3.912111 +119.3 0.643087 +130.9 8.681672 +131.9 33.279743 +133.2 44.855305 +146 2.250804 +148.1 24.115756 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -162.9771840000558 +# MSLevel = MS2 +# IonizedPrecursorMass = 361 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +45 100 +59.1 2.956989 +113.2 3.225806 +128.7 5.913978 +131.9 1.344086 +151.4 2.688172 +157.2 25.268817 +173.2 9.139785 +177.3 2.688172 +180.9 2.419355 +187.4 1.075269 +188.8 0.806452 +195 16.666667 +199.4 1.88172 +202.9 21.236559 +233.3 2.150538 +234.6 0.806452 +247.4 25.537634 +263.3 2.150538 +342.9 1.88172 +361.6 25.537634 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721199998283 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +79.8 0.207734 +92.2 2.572707 +94 0.319591 +94.2 0.159795 +107.1 2.652605 +107.9 9.50783 +110.1 0.111857 +120 1.230425 +121.3 7.813998 +122.2 48.609779 +122.9 0.191755 +132.1 0.287632 +135 4.23458 +136.2 0.7031 +138.1 22.131671 +147.8 0.894855 +148.4 0.447427 +150.1 100 +152.9 0.143816 +166.1 25.503356 +168.1 21.732183 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +40.8 0.886767 +42.8 0.545703 +63.1 0.204638 +65 2.830832 +67 0.238745 +74.6 0.341064 +77.4 0.682128 +80.2 0.375171 +80.7 0.272851 +92 1.33015 +93.2 29.297408 +94.2 0.170532 +95 1.80764 +104.7 0.306958 +105 0.341064 +105.8 1.637108 +107 0.272851 +119.5 0.95498 +121.1 100 +121.8 0.920873 +123.2 0.136426 +132.2 2.046385 +133 0.272851 +166 0.238745 + +# SampleName = Pyridoxal 5-phosphate +# InChI = InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) +# InChIKey = NGVDGCNFYWLIFO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.297670000004928 +# MSLevel = MS2 +# IonizedPrecursorMass = 246 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000010001000000000000000000011100010110001000100100110000000100101100110000111110011010101011111101111111000000000000000000000000000 +59.1 1.217391 +72.2 6.852174 +78.8 62.017391 +91 1.391304 +92.3 7.930435 +97.2 100 +102.8 14.121739 +120.4 1.530435 +136.2 0.243478 +137.9 0.834783 +143.9 0.104348 +146.1 0.66087 +147.2 50.53913 +147.9 1.773913 +164.2 41.73913 +166 1.078261 +186.1 0.313043 +200.3 0.382609 +200.5 0.104348 +213 0.173913 +228 0.104348 +246.1 0.208696 + +# SampleName = Piperacillin +# InChI = InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 +# InChIKey = IVBHGBMCVLDMKU-GXNBUGAJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.84320400000706 +# MSLevel = MS2 +# IonizedPrecursorMass = 516 +# NumPeaks = 20 +# MolecularFingerPrint = 000000010010000000100000000000000001100000000010000000000000000001000001011011101010110111110011110100001101011101011111111001101010100111111111111111001111111111111000000000000000000000000000 +141 0.695998 +141.5 0.273428 +186.9 0.646284 +187.9 0.273428 +233 11.856823 +238.9 3.430276 +312.5 0.174 +313.3 0.323142 +330.5 25.478499 +374.4 1.814566 +375.4 9.619687 +415.2 0.099428 +427.5 0.099428 +445.3 4.026846 +456.5 0.298285 +471.4 0.323142 +472.5 3.355705 +516.6 100 +749.7 0.099428 +891.4 0.124285 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721199998283 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +107.4 0.034629 +120.7 0.079153 +122.4 0.267142 +122.9 0.019788 +135.4 0.044524 +137.7 0.405659 +149.3 0.019788 +150.3 8.563372 +153.3 0.024735 +166.4 3.453052 +168.2 100 + +# SampleName = 4-HYDROXY-3-METHOXYPHENYLACETIC ACID (2,5,6-D3,ALPHA,ALPHA-D2) +# InChI = InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) +# InChIKey = QRMZSPFSDQBLIX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000010000000110000000001001100011000000110011010001010110101101111000000000000000000000000000 +49 8.960573 +58.8 34.767025 +64.8 3.225806 +67 100 +78.6 3.942652 +80.7 1.075269 +89.3 1.075269 +92.7 2.150538 +94.3 2.508961 +106.7 1.433692 +108.3 2.150538 +109.9 1.075269 +119.8 2.150538 +121.3 11.111111 +121.9 14.695341 +137 8.602151 + +# SampleName = Propylthiouracil +# InChI = InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) +# InChIKey = KNAHARQHSZJURB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -44.10794000000351 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000010000110000000000010011000000100110000110000000100011111101101100001100010000010100111001001000011100111111000000000000000000000000000 +57.8 0.133843 +87.1 0.068834 +97.2 0.099426 +124.9 0.275335 +133 0.06501 +135 0.034417 +151.4 0.01912 +168.6 5.265774 +169.2 100 + +# SampleName = 3,4,5-TRIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) +# InChIKey = LNTHITQWFMADLM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247291999993195 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +41.2 1.160261 +44.9 0.181291 +51 2.284264 +53.2 2.465555 +55 0.616389 +56.8 0.181291 +58.8 0.145033 +63 0.652647 +66.9 0.688905 +68.9 10.514866 +79.1 31.254532 +81.1 12.871646 +83.2 1.812908 +86.6 0.145033 +95.2 0.870196 +96.9 12.980421 +107.1 8.738216 +107.7 1.124003 +111.8 0.145033 +123 0.616389 +124 11.928934 +125 100 +169.3 1.414068 + +# SampleName = Propylthiouracil +# InChI = InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) +# InChIKey = KNAHARQHSZJURB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -44.10794000000351 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000010000110000000000010011000000100110000110000000100011111101101100001100010000010100111001001000011100111111000000000000000000000000000 +58 88.184748 +70.9 0.214823 +81.3 0.161117 +87.3 0.617615 +97.3 0.37594 +107.3 0.161117 +115.1 0.241676 +124.9 3.276047 +127.5 0.214823 +132.7 0.161117 +135.2 1.423201 +140.8 0.214823 +154.1 0.161117 +169.1 100 + +# SampleName = Propylthiouracil +# InChI = InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) +# InChIKey = KNAHARQHSZJURB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -44.10794000000351 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000010000110000000000010011000000100110000110000000100011111101101100001100010000010100111001001000011100111111000000000000000000000000000 +41.8 0.121163 +58 100 +66.9 0.141357 +77.8 0.161551 +82.9 0.040388 +97.3 0.141357 +107 0.181745 +135.2 0.141357 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721199998283 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +39.2 0.512164 +50.9 0.896287 +66 1.792574 +78.7 6.145967 +80.1 6.145967 +81.1 0.512164 +89.9 0.384123 +92.3 15.877081 +93.3 1.536492 +94.3 4.225352 +95.8 1.664533 +106.3 4.865557 +106.9 68.758003 +108 100 +120.1 9.731114 +120.9 50.192061 +122.3 52.368758 +123 1.024328 +135.1 2.560819 +135.8 2.560819 +138.1 7.426376 +149.4 0.512164 +165.8 0.512164 + +# SampleName = Mannose 1-phosphate +# InChI = InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H +# InChIKey = HXXFSFRBOHSIMQ-RWOPYEJCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.442626000042765 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.2 0.398737 +73 0.149526 +78.9 100 +97.1 20.784183 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721200001125 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +41.3 18.456376 +54.1 2.684564 +59.1 17.785235 +81.2 3.020134 +83.4 42.281879 +84.4 6.040268 +102.2 39.261745 +116 4.697987 +117.2 8.053691 +144.3 100 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +89.7 0.038283 +96.5 0.016407 +121 0.295324 +122.1 1.017227 +122.9 0.929724 +128.1 0.038283 +130.2 0.339076 +133.1 0.043752 +147.7 0.043752 +151.3 0.032814 +166.1 100 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +57.3 0.126326 +72.1 0.176857 +77.2 0.227388 +80.2 0.176857 +81 0.732693 +82.8 0.227388 +85.8 0.606367 +87.9 0.555836 +93 11.697827 +95 7.175341 +96.3 1.086407 +96.7 0.277918 +98.1 0.126326 +104.9 4.042446 +106.9 0.48004 +109 0.353714 +112.1 0.151592 +119.5 0.707428 +121 46.791309 +122.2 100 +123.1 59.297625 +124 0.378979 +128.1 0.126326 +130.3 0.252653 +131.9 0.252653 +133.2 1.035877 +134.7 0.227388 +135.1 0.328449 +135.9 0.378979 +138.3 1.616978 +138.8 0.050531 +145.9 0.050531 +148 2.223345 +150.2 0.42951 +151.1 1.111673 +164.1 0.631632 +166.3 93.734209 + +# SampleName = cis,cis-Muconic acid +# InChI = InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-/f/h7,9H +# InChIKey = TXXHDPDFNKHHGW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +41 0.230029 +52.9 0.188206 +59 100 +68.8 0.146382 +96.9 0.167294 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.39664400001425 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +44.2 6.079978 +46 0.163221 +59.1 2.013058 +59.8 0.108814 +71 49.047878 +72.2 2.271491 +74 0.176823 +79.1 0.163221 +85.8 0.054407 +88.2 100 +88.7 2.910773 +98 1.128945 +99.2 16.322089 +101.1 3.781284 +107.2 0.08161 +114.5 0.190424 +116.3 12.663221 +123.9 0.326442 +125.2 0.054407 +125.8 0.244831 +127.9 0.149619 +128.9 3.890098 +144.2 0.095212 +145.1 0.095212 +146.1 60.119695 +157.1 0.08161 +158.3 0.408052 +170.8 0.095212 +185 0.272035 +218.2 0.448857 + +# SampleName = PHTHALIC ACID +# InChI = InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) +# InChIKey = XNGIFLGASWRNHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110001010001000100101001111000000000000000000000000000 +59 7.154213 +74.9 2.54372 +77.2 100 +78.8 0.63593 +91 1.90779 +97 1.748808 +118.8 3.974563 +121.2 11.923688 +132.7 0.317965 +135.4 0.63593 +148.8 5.246423 +150.2 6.518283 +165.2 0.953895 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.400896000094235 +# MSLevel = MS2 +# IonizedPrecursorMass = 330 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +92.8 11.313869 +119.3 14.233577 +124.8 1.094891 +130 5.109489 +130.8 59.124088 +143.9 5.474453 +146 100 +148.3 2.919708 +162.3 5.474453 +168.6 2.189781 +172.4 1.459854 +192.3 11.678832 +266 13.50365 +297.6 10.948905 +330 1.459854 + +# SampleName = HYDROCINNAMIC ACID +# InChI = InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) +# InChIKey = XMIIGOLPHOKFCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80356000001075 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000001000000100001001001000110101001111000000000000000000000000000 +59.2 23.333333 +74.8 6.666667 +77.1 27.5 +103.2 11.666667 +105.3 59.166667 +121.2 9.166667 +130.6 4.166667 +149 100 + +# SampleName = Mucate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- +# InChIKey = DSLZVSRJTYRBFB-DUHBMQHGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.291280000000143 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +42.9 18.181818 +55.3 33.333333 +57.3 21.212121 +59 96.969697 +71.2 100 +73 57.575758 +75 27.272727 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -177.6242039999829 +# MSLevel = MS2 +# IonizedPrecursorMass = 456 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +92.6 0.656455 +141 1.094092 +169.1 1.531729 +172.2 2.625821 +180.1 1.531729 +187.9 1.969365 +189 3.938731 +208.7 1.094092 +226.9 2.844639 +228 2.844639 +228.3 4.814004 +246.3 1.094092 +264.8 0.656455 +283 1.531729 +286.4 7.877462 +288.9 3.282276 +292 1.094092 +325.6 3.938731 +336.3 1.31291 +368.3 1.750547 +371 10.503282 +374.1 0.875274 +394.3 2.407002 +396 8.752735 +411.2 0.656455 +413.7 27.133479 +438.9 2.407002 +439.4 14.004376 +456.5 100 + +# SampleName = N-Methylglutamate +# InChI = InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 +# InChIKey = XLBVNMSMFQMKEY-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.5318319999858 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001101010000000010001001100010100011001000011000100110000011100100111111110010000000000000000000000000000 +45.3 1.789709 +59 4.474273 +70.2 3.803132 +70.4 1.118568 +71.5 2.684564 +85 4.026846 +87.9 2.013423 +95.7 2.013423 +98.1 5.145414 +100.8 2.237136 +113.9 2.908277 +116.1 100 +142 26.621924 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -162.9771840000558 +# MSLevel = MS2 +# IonizedPrecursorMass = 361 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +41.8 1.699717 +45.1 100 +58.8 3.116147 +85.3 9.631728 +92.7 0.849858 +97.1 1.983003 +111.1 9.065156 +113.4 16.713881 +114.8 1.699717 +123.8 1.133144 +126.7 1.416431 +128.9 2.832861 +132.9 5.382436 +151 1.133144 +156.7 5.09915 +166.7 7.365439 +180.9 1.133144 +219 1.416431 +263.6 3.116147 + +# SampleName = Propiolate +# InChI = InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5) +# InChIKey = UORVCLMRJXCDCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.7966959999995424 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100000000000000100101000010000000000000000000000000000 +69 100 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721200001125 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +44.8 0.034801 +59.3 0.226205 +93.3 0.348008 +98.8 0.104402 +99.3 0.052201 +101.9 0.661215 +121.8 0.069602 +141.8 0.052201 +142.8 0.46981 +144 100 +144.9 0.92222 +157.8 0.121803 +159.9 14.877327 +171.2 1.009222 +204.1 69.914738 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -18.41986600004475 +# MSLevel = MS2 +# IonizedPrecursorMass = 367 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +58.6 0.035935 +110.7 0.023956 +117.3 0.017967 +211 0.101815 +236.8 0.035935 +255.1 0.023956 +256.7 0.017967 +280.2 0.047913 +291 0.071869 +307.4 0.491106 +321.3 9.732287 +323.4 5.45607 +331 0.017967 +358.1 0.047913 +367.2 100 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714800001223 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +45.3 0.590842 +59.1 0.886263 +129.6 0.738552 +129.9 1.033973 +130.9 3.10192 +144.1 32.200886 +146.3 100 +157.2 65.288035 +190.5 2.363368 + +# SampleName = 3-Phenyllactate +# InChI = InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = VOXXWSYKYCBWHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001000000000000010000000100000000001001000011000000100001010001010110101001111000000000000000000000000000 +34.7 0.549073 +59 3.431709 +67 0.617708 +73 15.374056 +73.9 1.990391 +74.3 0.343171 +91.2 4.186685 +93.1 0.549073 +100.9 0.686342 +102.9 41.86685 +111.2 1.372684 +119.1 28.551819 +120.9 0.617708 +147.1 100 +149.1 5.628003 +150.1 2.333562 +165.2 32.738504 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +46 0.169597 +128 100 +128.6 3.543694 + +# SampleName = PIMELIC ACID +# InChI = InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) +# InChIKey = WLJVNTCWHIRURA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.2828640000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +41.1 12.432432 +54 5.405405 +59.1 4.864865 +67.4 8.108108 +69 29.72973 +79.8 5.405405 +93.1 23.243243 +95.3 100 +96.8 3.243243 + +# SampleName = 2,3-PYRIDINEDICARBOXYLIC ACID +# InChI = InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) +# InChIKey = GJAWHXHKYYXBSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.581639999988738 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110000000000000000000000101001000010000110110001010001000101101011111000000000000000000000000000 +73.9 1.941748 +77.8 100 +121.4 3.883495 +122.4 7.76699 +166.2 70.38835 + +# SampleName = PIMELIC ACID +# InChI = InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) +# InChIKey = WLJVNTCWHIRURA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.2828640000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +40.7 1.19863 +54.4 3.85274 +66.9 1.19863 +69 16.35274 +77 0.856164 +80.2 0.770548 +93.3 5.993151 +95.3 100 +97.2 16.181507 +115.3 0.684932 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +46 100 +52.2 83.333333 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 24.901489999990645 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +59.2 0.100503 +76.6 0.067002 +78 0.100503 +78.9 100 +87.4 0.044668 +96.7 0.100503 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.200528000005306 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +41.6 0.149981 +59.6 0.112486 +65.8 0.262467 +67 1.987252 +72.1 7.086614 +74 0.862392 +79.9 6.374203 +81.1 11.211099 +93.1 73.415823 +108.3 10.23622 +109.1 5.586802 +110 21.147357 +118.2 4.049494 +135.7 17.322835 +136.9 73.303337 +154 100 + +# SampleName = N-Methylanthranilate +# InChI = InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) +# InChIKey = WVMBPWMAQDVZCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252800000926 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000001000100000000000000100000000011001000010101000100001000101100101111111111000000000000000000000000000 +58.9 0.238892 +59.3 0.111483 +90.4 0.063704 +105.9 2.699474 +150.2 100 + +# SampleName = Methionine sulfoximine +# InChI = InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 +# InChIKey = SXTAYKAGBXMACB-DPVSGNNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -49.58724400000847 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001000101100000101000100000001001010101101110000001010000001100111110011101000111000101100100011100101111111110010000000000000000000000000000 +58.7 0.172551 +59.3 0.079639 +61 0.25219 +62.1 2.176799 +63.1 2.774091 +78.1 100 +99.1 0.066366 +100.3 0.623839 +106.9 0.172551 +114.2 0.039819 +134.8 0.106185 +135.4 0.119458 +137 0.066366 +179 3.305017 + +# SampleName = D-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 +# InChIKey = ODHCTXKNWHHXJC-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708400001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +45.3 100 +52.2 58.333333 + +# SampleName = PYRUVIC ACID +# InChI = InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) +# InChIKey = LCTONWCANYUPML-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000001001000000000100100000010000010100101100010000000000000000000000000000 +41 100 +42.3 33.333333 + +# SampleName = 1-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) +# InChIKey = SATCOUWSAZBIJO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.869224000024815 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001011110010100000001001010010001000000100000011110000000010101010000101000101100001010111101000000000000000000000000000 +106.9 0.418386 +114.9 0.232437 +129.5 0.040676 +132.1 0.040676 +133 0.238247 +145.7 0.017433 +146.8 0.052298 +148.2 100 + +# SampleName = 6-Phosphogluconate +# InChI = InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 +# InChIKey = BIRSGZKFKXLSJQ-SQOUGZDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.357246000017312 +# MSLevel = MS2 +# IonizedPrecursorMass = 275 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +59.2 4.908371 +61.3 0.022451 +77.2 1.215166 +77.8 0.019645 +80.9 0.028064 +92.7 0.050515 +95.3 3.926136 +96.9 0.530407 +107 0.011226 +110.9 0.157158 +113 3.005641 +117.1 0.064547 +118.8 0.056128 +119.5 0.022451 +121.2 0.078579 +122.9 0.011226 +130.9 1.372323 +135.1 0.053321 +137.2 4.131002 +140.8 0.157158 +142.3 0.014032 +148.8 0.23293 +149.3 0.168383 +151.3 0.036483 +153.1 0.103836 +155 0.064547 +165.1 0.1319 +167.2 0.064547 +168.8 0.033677 +172.9 0.117868 +174 0.058934 +177.1 0.112255 +178.8 0.025257 +180.7 0.028064 +182.9 0.019645 +193.2 0.659501 +195.4 0.019645 +197.3 0.033677 +198.9 0.075772 +203 0.112255 +207 0.03087 +210.9 0.008419 +212.8 0.03087 +213.3 0.092611 +215.1 0.690371 +216.9 0.092611 +221 0.008419 +225.3 0.078579 +229 2.71097 +231.2 0.134707 +239.1 0.075772 +241.8 0.014032 +242.6 0.033677 +257 0.69879 +275.3 100 + +# SampleName = 4-HYDROXY-3-METHOXYPHENYLACETIC ACID (2,5,6-D3,ALPHA,ALPHA-D2) +# InChI = InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) +# InChIKey = QRMZSPFSDQBLIX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000010000000110000000001001100011000000110011010001010110101101111000000000000000000000000000 +40.9 7.575758 +49.1 10.10101 +59.2 19.191919 +67.1 100 +78.8 5.555556 +93 21.717172 +106.4 1.515152 +120.8 9.59596 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721199998283 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +45.2 0.188964 +65.3 0.188964 +68.8 0.151172 +78.2 0.226757 +80.3 2.380952 +81.1 0.340136 +91.8 12.207105 +94.1 2.683296 +94.5 0.377929 +95.5 0.188964 +96.2 0.151172 +106 0.302343 +106.8 38.548753 +108.1 75.359033 +110 0.491308 +120 6.198035 +121.2 41.194255 +122.3 100 +123.2 1.360544 +132.1 1.020408 +135 9.712774 +136.3 2.796674 +138.2 27.513228 +147.8 2.418745 +149.1 0.680272 +150 18.14059 +166 5.366591 +167.9 0.566893 + +# SampleName = Palmitoleate +# InChI = InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/f/h17H +# InChIKey = SECPZKHBENQXJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -217.30420000000095 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +44.9 7.954545 +45.3 9.090909 +46.2 15.909091 +59.1 10.227273 +71.1 21.590909 +79 20.454545 +83.2 5.681818 +95.3 5.681818 +97.2 9.090909 +126.7 5.681818 +220.5 5.681818 +253.4 100 + +# SampleName = N-BENZOYL(D5) GLYCINE +# InChI = InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +# InChIKey = QIAFMBKCNZACKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714800001223 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001010010000100010000010100001010001001000011000001100001010001001111111011111000000000000000000000000000 +32.2 3.389831 +42 15.819209 +45 6.214689 +46.2 11.864407 +59.1 100 +60.3 32.20339 +77.2 49.717514 +102.4 6.214689 +104.3 2.259887 +131.7 2.824859 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +58.6 0.011252 +72 0.271933 +78.7 0.005626 +90.9 0.043134 +91.9 1.402798 +95.2 0.035633 +96.9 0.016879 +103 0.161284 +118.1 0.011252 +120 3.463861 +136.4 0.018754 +145.9 0.94145 +147 4.358426 +163 0.009377 +164.2 100 +165.4 0.052511 + +# SampleName = Sebacate +# InChI = InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) +# InChIKey = CXMXRPHRNRROMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -113.23305600001277 +# MSLevel = MS2 +# IonizedPrecursorMass = 201 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +68.7 0.107759 +72.6 0.107759 +79 0.466954 +82.9 0.107759 +95.1 0.215517 +97.3 0.143678 +111 2.33477 +119.2 1.113506 +125.1 0.933908 +127.2 0.143678 +137.2 0.466954 +139.1 88.613506 +140.8 0.933908 +157.1 1.400862 +183.1 70.905172 +201.4 100 + +# SampleName = SUBERIC ACID +# InChI = InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +# InChIKey = TYFQFVWCELRYAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -81.93292800001473 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +35.3 0.259981 +58.6 0.07428 +78.8 0.148561 +85.1 0.278552 +96.8 0.092851 +98.9 0.07428 +110.9 1.132776 +111.4 0.687094 +113 0.724234 +114.5 0.07428 +127.2 0.092851 +128.7 1.095636 +131.2 0.334262 +155 0.297122 +173.2 100 + +# SampleName = 4-HYDROXY-3-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) +# InChIKey = WKOLLVMJNQIZCI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +59.2 1.592357 +78.7 0.955414 +83.1 3.184713 +91 23.248408 +108.3 54.458599 +123.3 100 +137.2 0.7431 +151 0.955414 +152.2 40.44586 +166.9 23.566879 + +# SampleName = (-)-Shikimic acid +# InChI = InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 +# InChIKey = JXOHGGNKMLTUBP-HSUXUTPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547420000019656 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011000000000000000001000100000000000011100000001000010000000100000000001001100011000000110010010001010110101000111000000000000000000000000000 +35.1 0.623217 +36.8 0.073941 +40.8 0.158445 +43.1 1.045738 +45.4 1.214746 +53.1 0.158445 +55 1.151368 +57.5 0.380268 +58.4 0.813352 +59.2 100 +65 0.443646 +66.7 0.084504 +69.1 1.119679 +71 1.764022 +73.1 3.781557 +75.2 0.369705 +76.7 0.063378 +78.8 0.274638 +79.3 0.454209 +81.1 1.563325 +82.2 0.10563 +83.3 2.820323 +85 0.496461 +87.4 0.084504 +93.2 24.907574 +95 0.095067 +96 0.084504 +96.9 0.348579 +98.1 0.052815 +99.1 0.760537 +101.3 0.190134 +109 0.179571 +111.4 1.8274 +113.2 0.686596 +119.2 0.126756 +127.5 0.031689 +128.9 0.169008 +137.1 1.943594 + +# SampleName = SUCCINIMIDE +# InChI = InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) +# InChIKey = KZNICNPSHKQLFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 98 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000011110001000000010000011100001110100001110001000010100010001001000111111010011000000000000000000000000000 +98.1 100 + +# SampleName = 5-Phosphorylribose 1-pyrophosphate +# InChI = InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1 +# InChIKey = PQGCEDQWHSBAJP-AIHAYLRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 55.46101400000225 +# MSLevel = MS2 +# IonizedPrecursorMass = 389 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000111110010010101011010101000011000000000000000000000000000 +164.8 1.06383 +166.6 1.06383 +176.7 1.06383 +248.2 6.382979 +291 9.219858 +307 1.06383 +345 3.546099 +353 1.41844 +389.1 100 + +# SampleName = SUBERIC ACID +# InChI = InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +# InChIKey = TYFQFVWCELRYAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -81.93292800001473 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +57.3 45 +79 75 +81.1 100 +83.2 30 + +# SampleName = SUBERIC ACID +# InChI = InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +# InChIKey = TYFQFVWCELRYAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -81.93292800001473 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +57.3 9.50495 +66.8 1.386139 +81.4 2.574257 +83.3 66.732673 +109.2 25.742574 +111.2 100 +126.7 1.188119 +129.4 7.722772 +130.6 1.980198 +131 7.722772 + +# SampleName = SUCCINIMIDE +# InChI = InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) +# InChIKey = KZNICNPSHKQLFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 98 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000011110001000000010000011100001110100001110001000010100010001001000111111010011000000000000000000000000000 +42.1 3.317901 +69.7 0.925926 +97.9 100 + +# SampleName = 5-Phosphorylribose 1-pyrophosphate +# InChI = InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1 +# InChIKey = PQGCEDQWHSBAJP-AIHAYLRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 55.46101400000225 +# MSLevel = MS2 +# IonizedPrecursorMass = 389 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000111110010010101011010101000011000000000000000000000000000 +59.5 4.347826 +95.1 8.695652 +176.9 48.695652 +217.1 12.173913 +225 6.956522 +236.1 4.347826 +239 2.608696 +248 4.347826 +252.2 7.826087 +256.9 3.478261 +269 2.608696 +281.5 5.217391 +290.8 100 +299.2 3.478261 +307.1 4.347826 +312.8 3.478261 +331 9.565217 +389.1 30.434783 + +# SampleName = SUCCINIMIDE +# InChI = InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) +# InChIKey = KZNICNPSHKQLFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 98 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000011110001000000010000011100001110100001110001000010100010001001000111111010011000000000000000000000000000 +42 100 +97.9 8.910891 + +# SampleName = 5-Phosphorylribose 1-pyrophosphate +# InChI = InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1 +# InChIKey = PQGCEDQWHSBAJP-AIHAYLRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 55.46101400000225 +# MSLevel = MS2 +# IonizedPrecursorMass = 389 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000111110010010101011010101000011000000000000000000000000000 +59.2 18.181818 +79.1 100 +93.1 21.212121 +94.8 36.363636 +96.9 72.727273 +148.7 18.181818 +158.8 81.818182 +167.8 18.181818 +174.9 9.090909 +176.1 9.090909 +177.2 57.575758 +193 24.242424 +240.8 9.090909 + +# SampleName = Saccharate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 +# InChIKey = DSLZVSRJTYRBFB-LLEIAEIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.291280000000143 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +59 2.66809 +85.1 1.49413 +126.7 18.676628 +137 0.853789 +140.8 3.094984 +146.9 0.853789 +148.9 1.49413 +150.7 1.49413 +191.1 8.858058 +195 0.640342 +209.1 100 + +# SampleName = PROPIONIC ACID +# InChI = InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) +# InChIKey = XBDQKXXYIPTUBI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 73 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000101000000001001000001000000100000000000000110101100010000000000000000000000000000 +73.1 100 + +# SampleName = PROPIONIC ACID +# InChI = InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) +# InChIKey = XBDQKXXYIPTUBI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 73 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000101000000001001000001000000100000000000000110101100010000000000000000000000000000 +72.3 100 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252800000926 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +88.1 0.031348 +115.6 0.031348 +128.1 7.855799 +130.1 100 +142 0.050157 +156.4 0.031348 +158.8 0.990596 +174 2.106583 + +# SampleName = PYRUVIC ACID +# InChI = InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) +# InChIKey = LCTONWCANYUPML-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000001001000000000100100000010000010100101100010000000000000000000000000000 +43.1 41.355932 +57.2 0.508475 +87.1 100 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -288.1776959999911 +# MSLevel = MS2 +# IonizedPrecursorMass = 425 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +58.1 100 +129.3 83.333333 +129.8 50 +197.5 66.666667 +200.3 41.666667 +210.1 25 +224.5 58.333333 + +# SampleName = 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID +# InChI = InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ +# InChIKey = PCMORTLOPMLEFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.197483999990254 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +59 13.214551 +119 0.668151 +120.8 0.445434 +124.5 0.296956 +131.9 0.519673 +134.7 0.965108 +141 28.1366 +147 7.275427 +148.9 40.831477 +152.2 0.222717 +163.1 2.227171 +164.1 100 +178.9 10.393467 +193 4.008909 +204.4 0.296956 +208.3 49.368968 +223 12.991834 +223.3 25.01856 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -258.39368799995555 +# MSLevel = MS2 +# IonizedPrecursorMass = 580 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +152.2 6.862745 +259 4.575163 +261.2 100 +300.7 0.980392 +318.2 4.575163 +354.7 0.980392 +357.5 0.653595 +381.3 5.228758 +401.2 2.287582 +412.2 2.614379 +580.5 14.052288 + +# SampleName = PYRUVIC ACID +# InChI = InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) +# InChIKey = LCTONWCANYUPML-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000001001000000000100100000010000010100101100010000000000000000000000000000 +41.7 100 + +# SampleName = 2-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 +# InChIKey = GXIURPTVHJPJLF-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.336805999988655 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +59.1 0.068958 +79 100 +86.8 0.379267 +88.9 0.068958 +95 0.057465 +96.9 44.293759 +102.3 0.287323 +102.8 0.609125 +104.6 0.068958 +123.2 0.206873 +136.9 0.321802 +138.6 0.068958 +140.6 0.114929 +166.9 3.516837 +185.2 14.619009 + +# SampleName = Pyridoxamine +# InChI = InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 +# InChIKey = NHZMQXZHNVQTQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000101000001100010110100000001100110000000110001101010000011100111000101111011111111111000000000000000000000000000 +45.3 0.688705 +59.1 2.121212 +79.4 0.137741 +83.1 0.661157 +85.1 7.052342 +92 0.633609 +94.3 0.082645 +102.3 0.082645 +106.7 0.688705 +108.1 9.944904 +110.1 0.220386 +121.1 10.688705 +121.9 26.473829 +123.9 0.192837 +131.6 0.137741 +135.1 9.090909 +137 35.482094 +138.2 15.895317 +147 10.413223 +148.9 5.371901 +150.3 16.143251 +151 2.341598 +165.3 2.066116 +167.2 100 + +# SampleName = Indole-3-pyruvate +# InChI = InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) +# InChIKey = RSTKLPZEZYGQPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010000001100001000010001000000100000000111011000011000110100001010101110111101011111000000000000000000000000000 +58.8 0.877193 +66 10.701754 +79.4 0.877193 +95.9 0.701754 +114.9 100 +115.8 1.929825 +141.8 24.210526 +144 14.736842 +169.7 0.701754 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +77.8 100 +78.5 15.47619 + +# SampleName = 3-Phenyllactate +# InChI = InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = VOXXWSYKYCBWHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001000000000000010000000100000000001001000011000000100001010001010110101001111000000000000000000000000000 +45.4 8.62069 +59.2 10.344828 +64.7 3.448276 +73.2 25.862069 +74.1 6.896552 +75.2 62.068966 +101.2 100 +117 37.931034 +119.4 22.413793 + +# SampleName = NONANOIC ACID +# InChI = InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) +# InChIKey = FBUKVWPVBMHYJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -123.40381600000683 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.2 43.103448 +79.1 100 + +# SampleName = Pyrrole 2-carboxylate +# InChI = InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) +# InChIKey = WRHZVMBBRYBTKZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000000000011000000000000000000000000111001000010000010100001000101100101101011011000000000000000000000000000 +39.9 51.851852 +49.7 11.111111 +62.8 25.925926 +66.1 100 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.93214600002693 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +58.9 3.156385 +79.2 45.193687 +87.1 0.430416 +97 20.946915 +103 1.004304 +103.4 0.71736 +109.8 2.008608 +113 2.15208 +120.8 4.304161 +129.1 2.86944 +149.8 1.291248 +150.1 2.295552 +165.2 25.968436 +170.8 0.71736 +179.1 1.43472 +187.2 2.008608 +189.5 0.71736 +212 4.160689 +217.7 2.86944 +218.5 4.878049 +230.3 100 +247.2 5.451937 + +# SampleName = 2-(4-Hydroxyphenyl)propionate +# InChI = InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) +# InChIKey = ZHMMPVANGNPCBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000110000000001001100010000000100011010001010100101101111000000000000000000000000000 +59.1 6.156716 +71.2 5.970149 +74.9 2.238806 +79.1 1.30597 +93.1 50 +100.9 0.932836 +106 10.447761 +118.8 67.723881 +120.9 100 +129.2 3.171642 +148.8 12.126866 +150.5 6.529851 +165.3 60.634328 + +# SampleName = 2-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) +# InChIKey = JKRDADVRIYVCCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -102.66837200001078 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010001000101110100001001011011000000100000011000010110101100010000000000000000000000000000 +76.9 0.014441 +98.7 0.086649 +113.1 1.769081 +114.9 0.043324 +128.7 0.014441 +140.8 0.036104 +159 100 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.93214600002693 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +59.3 1.582278 +62.8 0.632911 +76.9 1.424051 +79 100 +84.9 0.791139 +92.1 0.791139 +97 17.721519 +121.1 12.658228 +122.3 2.373418 +149 1.107595 +150 4.746835 + +# SampleName = Pyridoxamine +# InChI = InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 +# InChIKey = NHZMQXZHNVQTQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000101000001100010110100000001100110000000110001101010000011100111000101111011111111111000000000000000000000000000 +50.7 6.666667 +59.2 22.222222 +66.1 7.777778 +67.4 5.555556 +77 3.333333 +78.7 12.222222 +79.3 7.777778 +80 23.333333 +89 22.222222 +92.5 7.777778 +93.3 8.888889 +104.1 7.777778 +106.8 100 +108.1 92.222222 +118.5 3.333333 +119.5 5.555556 +120.9 92.222222 +122.2 64.444444 +132 6.666667 +133.2 10 +134.9 7.777778 +146.1 10 +147 5.555556 +150.3 22.222222 + +# SampleName = b-Hydroxypropionate +# InChI = InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) +# InChIKey = ALRHLSYJTWAHJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100000011000000000000010000100100000100001001000011000001100000011000001110101000010000000000000000000000000000 +41.1 64.835165 +43.2 100 +59.3 100 +72.9 2.197802 +89 15.384615 + +# SampleName = 2-(4-Hydroxyphenyl)propionate +# InChI = InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) +# InChIKey = ZHMMPVANGNPCBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000110000000001001100010000000100011010001010100101101111000000000000000000000000000 +59.1 0.231926 +72.7 0.023992 +78.7 0.06398 +91.3 0.06398 +93.2 0.159949 +101.2 0.071977 +106.8 0.27991 +107.3 0.151951 +108.1 0.103967 +119.3 2.575176 +121.1 30.918106 +129 0.671785 +135.3 0.103967 +149.3 0.087972 +165.1 100 + +# SampleName = 2-Hydroxyhexanoate +# InChI = InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9) +# InChIKey = NYHNVHGFPZAZGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.36824400001274 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000101110100001001000011000000100000011000010110101100010000000000000000000000000000 +45.3 16.463415 +53.5 3.04878 +55.2 30.487805 +56.8 4.878049 +72.7 5.487805 +81.1 32.926829 +83.1 100 +85.2 74.390244 +100.2 9.146341 +100.8 4.268293 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.93214600002693 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +59.3 2.280702 +76.9 1.052632 +79 100 +97.1 8.245614 +120 1.22807 +120.9 3.157895 +122.3 4.210526 +150 3.508772 + +# SampleName = b-Hydroxypropionate +# InChI = InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) +# InChIKey = ALRHLSYJTWAHJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100000011000000000000010000100100000100001001000011000001100000011000001110101000010000000000000000000000000000 +43.1 0.229029 +45.1 0.062983 +57.1 0.04008 +59.1 7.769825 +61.1 0.028629 +71.1 0.12024 +74.2 0.028629 +87 0.211852 +89 100 + +# SampleName = 2-Oxoglutarate +# InChI = InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) +# InChIKey = KPGXRSRHYNQIFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247291999993195 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +57 55.240793 +69.5 1.133144 +73.4 9.631728 +83.4 6.798867 +99 7.082153 +100.8 100 +144.6 12.464589 + +# SampleName = 2-(4-Hydroxyphenyl)propionate +# InChI = InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) +# InChIKey = ZHMMPVANGNPCBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000110000000001001100010000000100011010001010100101101111000000000000000000000000000 +59 2.380952 +64.8 1.488095 +75.1 5.952381 +91 5.357143 +92 1.190476 +93 100 +106.2 3.27381 +119 97.321429 +150.2 2.380952 + +# SampleName = PHTHALIC ACID +# InChI = InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) +# InChIKey = XNGIFLGASWRNHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110001010001000100101001111000000000000000000000000000 +58.9 1.185536 +77.1 0.256866 +97.1 0.217348 +101.1 0.197589 +110.1 0.079036 +119.1 2.548903 +121.1 26.378186 +148.9 0.17783 +165.2 100 + +# SampleName = PHENOXYACETIC ACID +# InChI = InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) +# InChIKey = LCPDWSOZIOUXRV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010000100110000000001001100001000001100011010001011110101001111000000000000000000000000000 +45.1 0.144718 +59 15.133347 +89.1 0.558197 +93.1 18.647922 +104.6 0.10337 +106.4 0.144718 +107.2 4.672318 +133.2 0.144718 +136.3 1.240438 +151.2 100 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +42.1 1.612903 +44.9 0.806452 +52.1 1.88172 +53.9 3.225806 +72.3 1.075269 +81.9 41.666667 +83.3 0.806452 +84.3 5.376344 +128 100 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -190.9049180000011 +# MSLevel = MS2 +# IonizedPrecursorMass = 542 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +58.7 0.084602 +78.4 1.410039 +79.2 100 +93.1 0.310209 +96 13.677383 +97.2 12.972363 +116 2.453469 +121 0.282008 +128.8 0.197406 +129.2 0.141004 +134.1 0.282008 +135.3 0.169205 +139.4 0.394811 +142.3 0.253807 +144.2 0.141004 +159.1 0.253807 +162.9 0.310209 +164.2 4.878737 +169.3 0.451213 +178.4 1.381839 +179.5 0.141004 +188 0.535815 +191.5 1.861252 +192.5 12.690355 +203.3 2.932882 +205 0.112803 +210.1 0.225606 +213.3 1.156232 +216.9 0.084602 +225.2 3.5815 +237.4 0.141004 +243.2 0.507614 +248.5 1.184433 +249.1 0.648618 +265.3 0.761421 +281.5 0.507614 +302.8 0.479413 +316.7 0.451213 +334.5 1.269036 +378.4 12.295544 + +# SampleName = b-Hydroxypropionate +# InChI = InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) +# InChIKey = ALRHLSYJTWAHJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100000011000000000000010000100100000100001001000011000001100000011000001110101000010000000000000000000000000000 +41.2 100 +43 48.888889 + +# SampleName = 5-METHYLRESORCINOL +# InChI = InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 +# InChIKey = OIPPWFOQEKKFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000110000000000001100010000000100011000001010000101101111000000000000000000000000000 +41.1 7.846411 +58.8 1.46673 +77.2 1.430956 +79.3 49.02218 +81.2 40.233723 +82.9 0.059623 +94.7 0.083472 +107.9 0.15502 +121.1 0.238493 +123 100 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -125.52905600000486 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +59.1 42.666667 +72.7 10.666667 +85 10.666667 +88.3 21.333333 +96.8 4 +111.5 5.333333 +113.8 26.666667 +130.9 100 +159 38.666667 + +# SampleName = Oxamate +# InChI = InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6) +# InChIKey = SOWBFZRMHSNYGE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.016955999986749 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000000010010000000000000010000001000011001000010000100100000010100100101111010010000000000000000000000000000 +42.2 91.666667 +43.9 100 +88.3 33.333333 + +# SampleName = PHENOXYACETIC ACID +# InChI = InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) +# InChIKey = LCPDWSOZIOUXRV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010000100110000000001001100001000001100011010001011110101001111000000000000000000000000000 +59.2 5.68012 +65 9.118087 +66.9 0.298954 +74.9 1.195815 +92.2 1.195815 +93 100 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -31.294324000015195 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +96.6 1.666667 +100.1 3.888889 +100.9 11.111111 +111.1 1.111111 +127.3 2.222222 +155.3 13.888889 +188.2 100 + +# SampleName = Ribose 1-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1 +# InChIKey = YXJDFQJKERBOBM-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +59 0.056797 +78.8 0.299129 +92.4 0.026505 +95.1 0.034078 +96.9 2.018175 +137.4 0.018932 +139.2 0.825445 +147.2 1.423703 +169.4 0.143885 +182.1 0.060583 +183.3 0.075729 +185.2 0.05301 +192.9 0.030292 +196.8 0.030292 +200.7 0.049224 +211.1 9.360091 +229.1 100 + +# SampleName = (-)-Shikimic acid +# InChI = InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 +# InChIKey = JXOHGGNKMLTUBP-HSUXUTPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547420000019656 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011000000000000000001000100000000000011100000001000010000000100000000001001100011000000110010010001010110101000111000000000000000000000000000 +35 1.283448 +43.4 0.581184 +45 1.041288 +46.9 0.133188 +55.4 0.72648 +57.3 0.447996 +57.9 0.339024 +59.1 100 +65.3 0.108972 +66.7 0.036324 +69.3 0.992856 +71 1.416636 +73.1 12.277515 +75.2 0.375348 +77.1 0.217944 +79.1 0.84756 +81.3 1.852525 +83.2 8.039714 +85.4 3.826129 +87.1 0.096864 +93.1 33.079065 +96.3 0.314808 +96.8 0.738588 +98.4 0.108972 +99.1 8.451386 +101.1 0.956532 +108.9 0.193728 +111.1 15.40138 +113 2.796949 +114.7 0.133188 +119 0.883884 +124.9 0.084756 +127.5 0.230052 +128.8 2.966461 +137.2 28.272188 +140.1 0.048432 +140.8 0.702264 +143 1.804093 +155.2 3.196513 +173.2 3.608185 +195.2 0.447996 + +# SampleName = Ribulose 1,5-diphosphate +# InChI = InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1 +# InChIKey = YAHZABJORDUQGO-NQXXGFSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 21.791535999966527 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011100000000001010100100100000000000101010111000101110000010100011110101000010000000000000000000000000000 +59.1 1.568217 +97.1 2.352326 +127.3 0.418191 +128.8 0.313643 +211.1 0.627287 +217.2 0.313643 +241.2 0.627287 +244.7 0.104548 +249 0.836383 +265.3 0.418191 +271.3 1.725039 +273.1 1.254574 +277.3 7.736539 +290.7 0.575013 +309.2 100 + +# SampleName = Ribose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1 +# InChIKey = KTVPXOYAKDPRHY-AIHAYLRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877941999983932 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +45 0.273758 +47 1.368792 +55.3 0.410637 +59.3 5.807587 +61 0.312867 +70.9 1.838092 +73.4 0.117325 +75.1 0.977708 +79 63.785686 +81.5 0.058662 +83.1 0.156433 +83.4 0.058662 +89.2 0.625733 +93.1 7.763004 +97.2 100 +97.7 0.058662 +99 9.503324 +101 0.430192 +105.8 0.430192 +108.1 0.097771 +108.9 0.117325 +111.2 0.586625 +113.4 0.488854 +115 0.175987 +121.2 5.924912 +122.6 0.097771 +124.8 0.449746 +135.4 0.215096 +137 4.282362 +139.3 8.349628 +143 0.254204 +147.2 0.527962 +150.8 0.293312 +157.2 0.097771 +161.2 0.078217 +165.4 0.664842 +166.5 0.097771 +169.4 0.997262 +193 0.117325 +196.2 0.215096 + +# SampleName = Indole-3-pyruvate +# InChI = InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) +# InChIKey = RSTKLPZEZYGQPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001001000000010000001100001000010001000000100000000111011000011000110100001010101110111101011111000000000000000000000000000 +59.3 0.155387 +118.2 0.103591 +124.1 0.051796 +125 0.241713 +126.1 1.087707 +142.4 0.172652 +142.8 0.241713 +158.5 0.086326 +168.8 0.224448 +170.5 1.104972 +174.4 0.172652 +202.2 100 + +# SampleName = 5-METHYLRESORCINOL +# InChI = InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 +# InChIKey = OIPPWFOQEKKFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000110000000000001100010000000100011000001010000101101111000000000000000000000000000 +38.9 1.087579 +41 80.080137 +57 0.171723 +59.1 2.232398 +62.9 0.629651 +64.3 0.171723 +77.2 5.666857 +79.1 24.155695 +81.2 100 +82.8 0.457928 +123 8.528907 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -220.217287999958 +# MSLevel = MS2 +# IonizedPrecursorMass = 453 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +96.8 12.278107 +156.7 0.591716 +274.9 0.591716 +287 10.946746 +288.2 4.733728 +297.1 1.035503 +306.1 10.35503 +309.2 0.591716 +393.3 6.213018 +409.7 0.295858 +435.2 0.443787 +453.4 100 + +# SampleName = Rhein +# InChI = InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) +# InChIKey = FCDLCPWAQCPTKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.811975999966762 +# MSLevel = MS2 +# IonizedPrecursorMass = 283 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000001011100010000100110011110001010100101001111000000000000000000000000000 +58.8 0.450126 +78.7 0.14404 +96.7 0.666187 +103.6 0.07202 +116.9 0.14404 +119 0.342096 +139.2 0.10803 +156.9 0.054015 +167 0.090025 +182.3 0.10803 +183.1 16.564638 +201.2 0.054015 +211.2 15.28628 +229.2 0.450126 +237.5 0.234066 +239.3 100 +254.9 0.198055 +257.3 1.062297 +283.4 1.602449 + +# SampleName = 4-Oxohexanoate +# InChI = InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9) +# InChIKey = CLJBDOUIEHLLEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010001000101010100001001001001000100100000011000010110101100010000000000000000000000000000 +35 1.428571 +41.2 2.5 +44.9 2.142857 +54.9 8.928571 +57.3 32.857143 +68.6 0.714286 +81.2 27.142857 +83.5 100 +85 78.928571 +93.2 1.785714 +111.2 29.642857 +129.1 5 + +# SampleName = 4-HYDROXY-3-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) +# InChIKey = WKOLLVMJNQIZCI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +63 0.958466 +65.2 9.105431 +74.7 0.479233 +80.2 1.118211 +83.2 2.076677 +91 63.578275 +94.2 0.319489 +108.2 100 +123.1 8.785942 +150.7 0.958466 +152.1 9.744409 + +# SampleName = Isoguvacine +# InChI = InChI=1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H +# InChIKey = KRVDMABBKYMBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000001100000100010001100000011100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +57.7 0.302572 +69.1 56.959153 +79.8 0.453858 +82 10.741301 +93.1 1.512859 +96.9 27.30711 +126.1 100 + +# SampleName = 5-Hydroxylysine +# InChI = InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1 +# InChIKey = YSMODUONRAFBET-AKGZTFGVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.1663080000078 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +52.2 16 +59.3 60 +71.8 40 +74.1 48 +80.2 24 +83.9 24 +85.2 16 +96.7 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -133.9855639999996 +# MSLevel = MS2 +# IonizedPrecursorMass = 313 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +45.8 0.184017 +60.1 0.670347 +90.8 0.276025 +99.8 0.249737 +106.1 0.078864 +112.1 3.522608 +112.7 0.092008 +116.2 23.843323 +123.8 0.118297 +125.1 0.170873 +128.3 0.157729 +128.9 0.35489 +131.8 0.06572 +132.5 0.052576 +136 0.118297 +141.9 100 +144.5 0.052576 +145.1 0.078864 +145.3 0.039432 +152.2 0.394322 +153.1 0.538906 +155 0.118297 +170.1 99.671399 +176.2 0.446898 +179 0.06572 +190.9 0.039432 +195.5 0.35489 +213.4 0.854364 +223.3 0.105152 +230.9 0.092008 +252.9 1.222397 +254.8 0.118297 +279.1 0.262881 +313.5 12.092534 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +45.1 0.068811 +59.1 0.06021 +59.4 0.017203 +69.9 0.094616 +72 20.187511 +91.5 7.337003 +92.2 49.853776 +95.1 0.129021 +96.8 0.146224 +103.2 49.010838 +107.7 0.017203 +118.1 1.445037 +119.8 5.719938 +136 0.154825 +146.1 2.270772 +147 100 +149.1 0.12042 +164.2 44.219852 + +# SampleName = 3-Hydroxy-3-Methylglutaric acid +# InChI = InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = NPOAOTPXWNWTSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010100000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +35.3 0.309725 +44.7 0.061945 +55.2 0.763989 +57.3 35.2261 +59.1 10.737146 +74.4 0.103242 +81.2 12.967169 +99 100 +101.2 44.332026 +103 1.982242 +115.5 0.103242 +117.6 0.929176 +118.6 0.082593 +125.2 3.386331 +142.8 0.495561 +161.3 14.763576 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 36.734819999992396 +# MSLevel = MS2 +# IonizedPrecursorMass = 306 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +58.8 1.505646 +71.6 0.752823 +74.9 0.690088 +96.9 4.391468 +119.1 23.086575 +126.8 100 +131.8 1.19197 +133.9 9.096612 +135.1 2.446675 +141.1 4.642409 +142 3.387704 +146 0.501882 +146.6 0.564617 +164 15.181932 +178.3 5.771644 +185.8 0.815558 +188.2 5.959849 +204 6.21079 +218.8 1.693852 +223 0.752823 +223.9 1.003764 +224.2 3.70138 +228.4 0.501882 +231.8 1.756587 +232.7 0.188206 +244 1.19197 +245.4 4.705144 +246.2 5.834379 +262.1 1.693852 +268.1 0.690088 +289.3 9.033877 +306.3 69.322459 + +# SampleName = 3-Indoxyl sulfate +# InChI = InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) +# InChIKey = BXFFHSIDQOFMLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -2.302704000015865 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100010101000101000000010000100000011100011001100000110000000110111100110000110110011010101110001101011111000000000000000000000000000 +45.8 1.060445 +63.8 2.439024 +64.8 1.378579 +77.4 13.149523 +80 100 +81.2 13.361612 +92.3 1.378579 +103.9 2.014846 +118.8 0.212089 +131.5 0.742312 +131.9 1.484624 + +# SampleName = Isonicotinate hydrazide +# InChI = InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +# InChIKey = QRXWMOHMRWLFEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -51.63584400000332 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010011000000000000001000000010110010000000000010000001000110100000010000010000101000101100101010011111000000000000000000000000000 +42.2 44.577206 +57 33.547794 +58.9 0.827206 +78.2 100 +92.2 7.169118 +92.6 1.194853 +93.3 0.275735 +107.8 0.643382 +136 5.422794 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 24.901489999990645 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +78.9 100 +83 0.179585 +86.7 0.028734 +96.6 0.165218 +123.3 0.158035 +136.7 0.560305 +149.1 0.639322 +150.8 0.064651 +167.2 1.091876 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 24.901489999990645 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +58.9 0.095345 +78.9 79.986132 +105.3 0.043339 +122.7 0.130016 +138.9 1.3175 +148.8 0.346711 +167 100 + +# SampleName = SUCCINIC ACID +# InChI = InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +# InChIKey = KDYFGRWQOYBRFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +55.3 22.857143 +57.9 11.428571 +72.9 100 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +44.7 2.836879 +45.8 2.12766 +58 3.546099 +74.7 1.77305 +78.8 13.829787 +80.2 2.48227 +91.8 7.801418 +93.1 7.092199 +106.3 8.156028 +106.8 9.574468 +108 100 +120.3 6.028369 +120.5 1.06383 +122.2 4.964539 +122.9 2.12766 +134.7 3.546099 +135.4 5.319149 +136 9.574468 + +# SampleName = SUCCINIC ACID +# InChI = InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +# InChIKey = KDYFGRWQOYBRFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +59 0.059983 +73 10.908312 +89 0.034276 +90.8 0.017138 +99.1 2.485004 +115.8 0.145673 +116.9 100 + +# SampleName = SUCCINIC ACID +# InChI = InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +# InChIKey = KDYFGRWQOYBRFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +35 0.385406 +54.9 0.899281 +59.3 0.61665 +70.9 0.154162 +72.4 0.924974 +73 100 +99.2 10.996917 +117.1 15.750257 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 24.901489999990645 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +59.1 0.061463 +77.8 0.052682 +79 100 +83.4 0.105365 +97.3 0.140486 +122.8 0.026341 +137.2 0.245851 +148.7 0.21073 +167.5 0.052682 + +# SampleName = SUBERIC ACID +# InChI = InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +# InChIKey = TYFQFVWCELRYAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -81.93292800001473 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +34.8 0.381534 +57.1 0.495994 +68.9 0.457841 +75.3 0.22892 +79.3 0.686761 +83.1 4.235025 +85.3 0.648607 +96.9 0.190767 +109 1.106448 +111.1 100 +113.1 0.534147 +114 0.152614 +126.5 0.34338 +129.3 6.791301 +130.1 0.381534 +131.1 5.6467 +155.1 2.747043 +155.5 0.305227 +173.2 31.400229 + +# SampleName = Sarcosine +# InChI = InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +# InChIKey = FSYKKLYZXJSNPZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000100100000011001000011000001100000000100101111111110010000000000000000000000000000 +43.3 0.961538 +87.9 100 + +# SampleName = b-Hydroxypropionate +# InChI = InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) +# InChIKey = ALRHLSYJTWAHJZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000100000011000000000000010000100100000100001001000011000001100000011000001110101000010000000000000000000000000000 +40.1 20 +41.4 100 + +# SampleName = 5-METHYLRESORCINOL +# InChI = InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 +# InChIKey = OIPPWFOQEKKFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000110000000000001100010000000100011000001010000101101111000000000000000000000000000 +39.3 1.829268 +41.1 100 +59 1.829268 +63.1 2.700348 +63.4 0.348432 +64.8 3.135889 +66.2 1.480836 +77.1 1.829268 +79.1 1.916376 +80.2 0.522648 +81.2 24.303136 +123.4 0.522648 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 24.901489999990645 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +62.8 0.635627 +79 100 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +41.9 9.74212 +45 3.724928 +65 12.893983 +72.3 18.624642 +76.9 17.191977 +89.8 1.146132 +92 100 +103 1.146132 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -133.9855639999996 +# MSLevel = MS2 +# IonizedPrecursorMass = 313 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +33.1 2.477477 +42 0.585586 +46.1 7.702703 +55.3 5.225225 +57.1 0.315315 +59.1 0.630631 +60.2 23.963964 +66.7 0.585586 +68.8 1.846847 +73 0.630631 +74.8 0.18018 +78.9 0.630631 +81.7 0.315315 +82.7 0.18018 +83.4 0.225225 +85.2 2.747748 +85.8 0.855856 +87 0.45045 +91.1 0.900901 +92.1 0.720721 +93.4 0.18018 +94.4 0.315315 +97 2.252252 +98.4 0.765766 +99 0.675676 +102 0.495495 +105.8 1.216216 +106.5 0.36036 +107.9 0.36036 +108.8 0.585586 +111.3 2.387387 +112 100 +114.7 0.36036 +116 39.054054 +120.7 0.315315 +122.4 0.675676 +123.9 1.081081 +124.9 3.108108 +125.9 3.783784 +126.8 1.846847 +128.9 0.405405 +135.6 0.36036 +135.9 1.441441 +136.7 0.18018 +139.1 0.315315 +140 3.243243 +142.1 24.504505 +153 2.702703 +155.2 5.09009 +167.4 0.18018 +169.9 17.792793 + +# SampleName = Norvaline +# InChI = InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = SNDPXSYFESPGGJ-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101100100011001000010000000100000001100100111111110010000000000000000000000000000 +45.1 0.32097 +59 0.606277 +68 0.820257 +70 2.1398 +71.7 0.231812 +98.4 0.267475 +99 0.481455 +114.4 0.196148 +116 100 + +# SampleName = PROPIONIC ACID +# InChI = InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) +# InChIKey = XBDQKXXYIPTUBI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -29.503431999998497 +# MSLevel = MS2 +# IonizedPrecursorMass = 73 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000101000000001001000001000000100000000000000110101100010000000000000000000000000000 +57.8 5.405405 +72.9 100 + +# SampleName = 4-Nitrophenyl phosphate +# InChI = InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H +# InChIKey = XZKIHKMTEMTJQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.002458000021534 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000010000001000001110000000000000000000000100000001000100000110000010010101100110101100110011010101010001111011111000000000000000000000000000 +45.9 0.039253 +58.8 0.025234 +78.9 100 +93 0.112152 +138 0.008411 +157.8 0.044861 +158.1 0.106544 +160.1 0.070095 +170.9 0.025234 +171.5 0.019627 +172.1 0.030842 +185.3 3.493523 +218.1 0.981327 + +# SampleName = 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID +# InChI = InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ +# InChIKey = PCMORTLOPMLEFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.197483999990254 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +96.6 0.189609 +104.3 0.151688 +141.2 46.605992 +146.7 0.303375 +148.8 0.189609 +163.6 1.2135 +164.3 1.441031 +177.6 0.265453 +179.3 1.365188 +193.1 0.151688 +208.2 2.085703 +223 58.0584 +223.3 100 +241.4 0.341297 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 114 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +58.8 0.09113 +67.7 0.070879 +70 0.070879 +112.3 0.050628 +114.1 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 +# InChIKey = CMWTZPSULFXXJA-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.01830799998334 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +58.9 1.356994 +79.3 2.818372 +96.8 0.730689 +169.1 100 +170.3 94.258873 +229.1 0.730689 + +# SampleName = SUCCINIC ACID +# InChI = InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +# InChIKey = KDYFGRWQOYBRFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +55 4.33213 +59.2 1.98556 +72.4 0.902527 +73 100 +98.7 3.249097 +117.1 1.444043 + +# SampleName = Indole-3-ethanol +# InChI = InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 +# InChIKey = MBBOMCVGYCRMEA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -76.78797200000531 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000110000001100001000010011000100100000100110011000011000011100001001101101011100011111000000000000000000000000000 +58.8 0.166196 +61.8 0.049859 +100 1.080273 +103.8 0.049859 +114.6 0.049859 +116 11.583846 +127 0.116337 +128 6.199103 +129.3 2.476317 +130.1 83.297324 +131.9 0.132957 +142.1 18.730264 +158.1 2.127306 +160.2 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -133.9855639999996 +# MSLevel = MS2 +# IonizedPrecursorMass = 313 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +33.2 0.632002 +46.1 1.75237 +55.1 2.183281 +59.1 0.517093 +60.2 8.646941 +66.6 0.201092 +68.7 0.459638 +70.4 0.143637 +85 0.919276 +90.9 0.54582 +92.9 0.229819 +95.3 0.201092 +97.1 0.861821 +98.8 0.287274 +100.5 0.430911 +105.3 0.258546 +106.1 0.603275 +108.9 0.287274 +110.8 0.373456 +112 53.203103 +115.9 53.059466 +121.7 0.11491 +122.2 0.316001 +124 0.689457 +125.2 3.246194 +125.8 1.436369 +126.9 0.430911 +127.4 0.402183 +129.4 0.718184 +135 0.287274 +136 1.350187 +139.8 0.373456 +140.1 0.517093 +141.2 0.11491 +141.9 83.510485 +152.7 1.666188 +153.1 1.666188 +155.1 2.039644 +170.1 100 +177.6 0.086182 +195.2 0.833094 +253.3 0.459638 +255.7 0.172364 +313.3 0.201092 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +107.7 0.229568 +122.3 0.252525 +129.8 5.119376 +132.8 0.252525 +135.7 1.37741 +137.8 8.562902 +150.2 0.114784 +163.9 0.344353 +166.3 100 + +# SampleName = (-)-Shikimic acid +# InChI = InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 +# InChIKey = JXOHGGNKMLTUBP-HSUXUTPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547420000019656 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011000000000000000001000100000000000011100000001000010000000100000000001001100011000000110010010001010110101000111000000000000000000000000000 +35.3 0.564454 +44.8 0.134058 +46.1 0.035278 +49.9 0.042334 +59.2 28.497848 +60.5 0.077612 +63 0.04939 +67.8 0.035278 +68.9 0.070557 +71.4 0.091724 +72.9 0.698511 +75.2 0.063501 +77 2.998659 +79.1 0.134058 +81.2 0.077612 +83.1 0.289282 +85.3 0.585621 +87.4 0.134058 +91.1 2.151979 +93.3 5.954985 +95 0.098779 +97.1 0.37395 +99.2 1.150074 +101 0.317505 +105.1 2.342482 +108.9 0.084668 +111.2 6.724053 +113 3.725393 +114.4 0.098779 +115.4 0.134058 +119 100 +120.5 0.014111 +122.8 0.458618 +125 0.275171 +126.7 0.874903 +129.1 2.173146 +135.4 0.04939 +137.1 24.723065 +140.4 0.303394 +141 24.327948 +143 1.622804 +148.7 0.134058 +155.3 5.997319 +172.9 20.13688 +173.3 55.175333 +194.9 0.035278 + +# SampleName = Quinate +# InChI = InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 +# InChIKey = AAWZDTNXLSGCEK-WYWMIBKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001110011000000110010010001010110101000111000000000000000000000000000 +59.3 0.040762 +85.2 0.023292 +95.3 0.029115 +96.9 0.18828 +130.9 0.013587 +142.8 0.007764 +145 0.027174 +146.9 0.03688 +155.2 0.044644 +158.4 0.009705 +170.6 0.015528 +172.7 0.029115 +191.3 100 + +# SampleName = 2-Oxoglutarate +# InChI = InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) +# InChIKey = KPGXRSRHYNQIFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247291999993195 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +72.7 100 +78.6 100 + +# SampleName = SUCCINIMIDE +# InChI = InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) +# InChIKey = KZNICNPSHKQLFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 98 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000011110001000000010000011100001110100001110001000010100010001001000111111010011000000000000000000000000000 +42.1 100 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -133.9855639999996 +# MSLevel = MS2 +# IonizedPrecursorMass = 313 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +33.1 4.156675 +42 2.717826 +46.1 14.148681 +55.3 8.71303 +56.9 0.639488 +59.2 0.799361 +60.2 37.729816 +65.2 1.278977 +66.9 0.879297 +69.2 2.398082 +70.8 0.559552 +72.9 1.598721 +75.3 1.278977 +79 1.199041 +81 0.479616 +82.3 1.039169 +83.6 0.39968 +85 5.835332 +86.2 1.758593 +86.6 0.879297 +87.4 0.159872 +90.9 0.479616 +92.4 0.799361 +94 0.559552 +97.1 3.83693 +99.2 0.639488 +99.9 0.319744 +106 1.678657 +108.2 0.319744 +109.2 0.639488 +111.1 5.195843 +112 100 +113.5 0.559552 +116.2 21.342926 +120.4 0.39968 +120.9 0.639488 +121.7 0.319744 +124.3 1.678657 +124.9 3.277378 +125.8 3.277378 +127 3.597122 +136.3 0.559552 +140.1 4.396483 +142 4.636291 +153.2 0.479616 +154.8 3.677058 +170.3 2.158273 + +# SampleName = 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID +# InChI = InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ +# InChIKey = PCMORTLOPMLEFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.197483999990254 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +59.2 32.40612 +65 2.225313 +75 1.112656 +79.2 0.973574 +89.3 2.781641 +90.9 1.947149 +93.2 40.194715 +104.2 3.337969 +104.9 0.973574 +117.2 0.69541 +117.9 0.69541 +121.2 100 +131.6 0.973574 +132.3 1.112656 +135.2 5.841446 +147.7 2.920723 +149.1 42.976356 +162.8 1.947149 +163.4 0.973574 +165.4 7.788595 +193.1 13.49096 +208.1 0.278164 + +# SampleName = 3-Hydroxy-3-Methylglutaric acid +# InChI = InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = NPOAOTPXWNWTSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010100000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +35.1 0.632911 +41.2 5.178366 +55.3 0.460299 +57.1 100 +59.2 15.189873 +79.3 0.517837 +81.4 9.090909 +82.9 0.115075 +98.9 1.726122 +101.3 0.517837 +144.1 0.805524 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -190.9049180000011 +# MSLevel = MS2 +# IonizedPrecursorMass = 542 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +63.5 0.070126 +79 60.483871 +93.3 0.280505 +96.1 11.781206 +97.1 21.563815 +115.8 0.140252 +131.2 0.315568 +138.7 0.245442 +143.8 0.070126 +151.4 0.350631 +159.2 0.210379 +160.8 0.175316 +164.4 2.734923 +169.6 0.280505 +178.2 0.981767 +188.4 0.981767 +188.8 0.245442 +191.5 0.45582 +192.2 14.551192 +200.9 0.280505 +203.2 2.69986 +210.2 0.596073 +213 0.350631 +218.9 0.140252 +225.3 5.890603 +243.3 2.384292 +246.7 0.175316 +248.1 0.45582 +249.1 1.823282 +259.4 0.525947 +260.1 0.315568 +261.1 0.175316 +265 0.350631 +281.3 0.525947 +302.4 0.911641 +310.8 0.140252 +316.4 0.420757 +320.1 0.280505 +320.5 0.210379 +334.8 0.876578 +338 0.070126 +340.2 0.140252 +378.3 100 +542.6 0.350631 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +45.8 1.053531 +82 1.907745 +85.7 0.056948 +126.3 0.22779 +128 100 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +42.2 0.633357 +45.3 0.562984 +56.2 0.844476 +58.3 0.633357 +71.7 0.914849 +74.2 100 +103.9 21.252639 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -234.74515599997403 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +115.6 0.105746 +149.4 0.088121 +160 0.088121 +163.1 0.088121 +180.2 6.097991 +182 0.211491 +203.5 0.105746 +218.2 0.757843 +225.1 0.986958 +227.6 0.052873 +242.1 0.440606 +245.4 0.616849 +300.5 0.405358 +362.7 1.515686 +370.6 0.158618 +406.7 100 + +# SampleName = 2-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 +# InChIKey = GXIURPTVHJPJLF-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.336805999988655 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +59.3 0.094406 +60.4 0.023602 +79 100 +85 0.047203 +88.7 0.059004 +96.9 35.308001 +102.9 0.236016 +105.1 0.389426 +122.9 0.070805 +137.2 0.637243 +149 0.306821 +166.9 0.188813 +184.9 0.271418 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -262.0225240000309 +# MSLevel = MS2 +# IonizedPrecursorMass = 446 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +59.3 0.940439 +96.7 0.783699 +201.3 0.470219 +274.3 0.626959 +337.1 3.291536 +337.4 0.783699 +386.5 0.783699 +446.5 100 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -258.39368799995555 +# MSLevel = MS2 +# IonizedPrecursorMass = 580 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +96.8 6.405694 +110.7 0.711744 +129.8 2.135231 +151.6 3.558719 +153.1 1.423488 +165.3 1.067616 +195.1 2.135231 +219.1 9.252669 +233.2 4.270463 +244 3.202847 +250.5 1.423488 +259.2 7.829181 +261.2 100 +280.5 1.779359 +318.2 3.558719 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +73.8 100 + +# SampleName = 2-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 +# InChIKey = GXIURPTVHJPJLF-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.336805999988655 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +41.8 0.058798 +43 0.088196 +58.4 0.058798 +63 0.088196 +75.4 0.058798 +78.9 100 +96.9 2.425401 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +45.3 7.26257 +46.3 20.111732 +51.6 3.910615 +58.9 3.351955 +82.3 41.899441 +84.3 10.055866 +128.1 100 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +46.2 0.789809 +58.8 0.076433 +82.2 1.566879 +84.2 3.095541 +110.1 0.254777 +127.9 100 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252800000926 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +77.1 1.777778 +102.3 0.666667 +115.2 4 +128.1 100 +130 36 + +# SampleName = Mannose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6u/m1/s1/f/h11-12H +# InChIKey = NBSCHQHZLSJFNQ-QTVWNMPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +58.9 0.770925 +78.9 7.444934 +86.8 0.330396 +97.1 100 +101.2 1.035242 +116.8 1.123348 +139 8.061674 +143.3 0.264317 +146.7 0.044053 +150.8 0.374449 +160.7 0.132159 +168.9 5.947137 +176.9 2.15859 +190.1 0.154185 +191.2 0.132159 +199.1 16.629956 +201.5 0.176211 +205 0.154185 +213.3 0.198238 +223.3 0.991189 +240.9 0.550661 +259.1 34.493392 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -215.74102800002493 +# MSLevel = MS2 +# IonizedPrecursorMass = 470 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +70.8 0.083573 +85.5 0.065001 +92.6 0.399294 +112.1 0.055715 +136.6 0.037144 +147.2 0.6593 +162.2 100 +167.7 0.018572 +192.9 0.222862 +219 0.027858 +249.2 0.139289 +259.1 0.120717 +307.5 0.027858 + +# SampleName = 3,3',5-Triiodothyronine +# InChI = InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +# InChIKey = AUYYCJSJGJYCDS-LBPRGKRZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 217.2241360000271 +# MSLevel = MS2 +# IonizedPrecursorMass = 650 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011011100010010000110011110101110111111011111000000000000000000000000000 +71.9 7.823961 +127 100 +253.9 0.091687 +260.7 0.213936 +268.6 0.091687 +351 0.275061 +370.6 0.091687 +384.9 0.122249 +435.5 0.091687 +449.1 5.012225 +450 0.183374 +462 0.672372 +462.8 0.275061 +477.1 0.152812 +505.9 1.283619 +577.2 0.122249 +633.1 0.702934 + +# SampleName = 2,3-PYRIDINEDICARBOXYLIC ACID +# InChI = InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) +# InChIKey = GJAWHXHKYYXBSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.581639999988738 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110000000000000000000000101001000010000110110001010001000101101011111000000000000000000000000000 +59.1 1.435407 +78.2 94.019139 +100.1 0.478469 +122.3 100 +136.2 2.15311 +145.2 0.717703 +147.7 0.717703 +150 0.956938 +151 0.717703 +166.2 58.851675 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -215.74102800002493 +# MSLevel = MS2 +# IonizedPrecursorMass = 470 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +93.1 0.670957 +162.2 100 +193.6 0.123237 +249.6 0.068465 +258.6 0.054772 +268.7 0.082158 +307.2 1.013282 +375.8 0.054772 +434.4 0.095851 +470.5 59.879502 + +# SampleName = 3-Phenyllactate +# InChI = InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = VOXXWSYKYCBWHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001000000000000010000000100000000001001000011000000100001010001010110101001111000000000000000000000000000 +45 5.135952 +59.3 11.178248 +66.9 4.833837 +72.9 68.882175 +73.9 12.688822 +74.7 5.740181 +77.4 3.927492 +91.2 13.897281 +92.8 1.208459 +96.8 1.208459 +101.2 24.169184 +103.1 86.102719 +116.9 10.876133 +119 100 +133.1 2.114804 +135.4 2.416918 +147.1 26.888218 +148.8 17.824773 +150.4 12.990937 +165.2 2.719033 + +# SampleName = HYDROCINNAMIC ACID +# InChI = InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) +# InChIKey = XMIIGOLPHOKFCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80356000001075 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000001000000100001001001000110101001111000000000000000000000000000 +59 0.048265 +76.4 0.004161 +87.4 0.004161 +89 0.003329 +94.7 0.003329 +103.9 0.003329 +104.9 1.849032 +114.8 0.006657 +116 0.01165 +130.9 0.010818 +147.9 0.051593 +149.1 100 +167.5 0.034118 + +# SampleName = threo-b-methylaspartate +# InChI = InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1 +# InChIKey = LXRUAYBIUSUULX-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.88176799998678 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000001000000000010100000000000000100000000011001000010000100110000010100100101111110010000000000000000000000000000 +72.2 0.183824 +73.9 0.110294 +85.1 0.551471 +101.9 1.838235 +110.3 7.5 +118.2 0.257353 +127.9 0.588235 +129.1 1.066176 +145.7 15.551471 +146 100 + +# SampleName = Pyrrole 2-carboxylate +# InChI = InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) +# InChIKey = WRHZVMBBRYBTKZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000000000011000000000000000000000000111001000010000010100001000101100101101011011000000000000000000000000000 +45.6 0.247647 +65.9 11.788014 +79.3 0.099059 +109.9 100 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -284.3977799999493 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +311.8 0.030979 +338.1 0.08261 +478.6 0.061958 +514.6 100 +592.9 0.020653 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.93214600002693 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +58.8 0.330943 +110.1 0.551572 +115 0.275786 +121.3 0.220629 +128.8 0.882515 +164.5 0.275786 +165.3 4.688362 +170.8 0.220629 +172.5 0.330943 +179.3 0.441258 +187.1 1.544402 +209.2 0.3861 +211 0.330943 +218.3 2.537231 +229.8 10.865968 +230.2 39.161611 +247.3 100 + +# SampleName = threo-b-methylaspartate +# InChI = InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1 +# InChIKey = LXRUAYBIUSUULX-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.88176799998678 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000001000000000010100000000000000100000000011001000010000100110000010100100101111110010000000000000000000000000000 +41.8 0.704225 +72 7.21831 +73.2 10.387324 +80.6 1.056338 +83.8 2.112676 +85.2 36.971831 +102.3 100 +110.2 30.105634 +118.1 13.380282 +128 9.330986 +128.8 12.852113 +146.2 56.514085 + +# SampleName = Pyrrole 2-carboxylate +# InChI = InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) +# InChIKey = WRHZVMBBRYBTKZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000000000011000000000000000000000000111001000010000010100001000101100101101011011000000000000000000000000000 +39.4 7.784431 +40 18.562874 +49.7 2.994012 +62.8 8.982036 +65.9 100 +78.9 7.784431 + +# SampleName = Tartronate +# InChI = InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) +# InChIKey = ROBFUDYVXSDBQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4027720000058252 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +36.9 0.035461 +41.7 0.030395 +47 0.096251 +57 0.947315 +59 71.889564 +72.8 0.460993 +75.2 25.886525 +95.2 0.035461 +95.4 0.015198 +117.5 0.040527 +118.9 100 + +# SampleName = PHENOXYACETIC ACID +# InChI = InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) +# InChIKey = LCPDWSOZIOUXRV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010000100110000000001001100001000001100011010001011110101001111000000000000000000000000000 +59 14.642987 +77.2 0.43494 +78.9 0.181225 +92.1 3.153316 +93 100 +106.7 0.36245 +107.2 1.232331 +108.3 0.86988 +136.3 2.174701 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.39664400001425 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +42.1 0.920463 +44.1 27.094642 +46.1 0.401227 +59.2 4.909134 +69 0.118008 +70.9 100 +72.3 4.389899 +78.7 0.212414 +86 0.118008 +88.2 41.963654 +92.5 0.188813 +98 1.982535 +99 28.67595 +101.1 0.896861 +114.3 0.708048 +116.1 3.658249 +124.3 0.424829 +129 0.73165 +146.1 7.033278 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.09268999998494 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +59.1 0.29982 +70.7 0.14991 +79 58.125125 +88.6 0.069958 +92.8 0.709574 +97.1 100 +99.2 0.079952 +118.9 0.059964 +124.8 0.069958 +126.6 0.069958 +140.9 0.289826 +145.3 0.239856 +175.7 0.029982 +224.9 0.019988 +243.1 0.789526 +261.1 4.71717 + +# SampleName = 4-Sulfobenzoate +# InChI = InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12) +# InChIKey = HWAQOZGATRIYQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 13.681707999978698 +# MSLevel = MS2 +# IonizedPrecursorMass = 201 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000001000100000100000000001101000110000100110001010101000100101001111000000000000000000000000000 +41.9 0.135777 +45.1 0.271555 +59.2 1.221996 +74.2 0.271555 +76.9 1.493551 +80 9.504413 +93 100 +97 0.543109 +99 0.203666 +120.9 1.01833 +137 15.071283 +140.7 0.543109 +154.8 0.203666 +156.9 21.792261 +201.1 25.254582 + +# SampleName = 6-Phosphogluconate +# InChI = InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 +# InChIKey = BIRSGZKFKXLSJQ-SQOUGZDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.357246000017312 +# MSLevel = MS2 +# IonizedPrecursorMass = 275 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +45 0.349825 +55.2 0.3998 +57.2 1.632517 +59.3 27.35299 +60.2 0.116608 +67 0.083292 +68.9 0.433117 +71 5.01416 +73.2 0.5997 +75.2 5.147426 +78.4 0.29985 +79 100 +83.2 0.233217 +85 1.316009 +87.3 0.533067 +89.3 0.249875 +93.4 7.263035 +94.7 0.083292 +97 31.234383 +99 1.749125 +101.2 0.233217 +111.4 1.549225 +117 0.049975 +121.4 0.249875 +129.1 0.233217 + +# SampleName = 6-Phosphogluconate +# InChI = InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 +# InChIKey = BIRSGZKFKXLSJQ-SQOUGZDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.357246000017312 +# MSLevel = MS2 +# IonizedPrecursorMass = 275 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +36.8 0.038655 +44.7 0.405876 +45.8 0.07731 +51.2 0.193274 +55.2 0.270584 +57 2.01005 +59.2 44.085814 +69.3 0.869733 +71 6.494009 +73.2 1.063007 +75 4.445303 +76.9 0.676459 +79 100 +80.5 0.212601 +83 0.425203 +85 3.710862 +87.3 1.198299 +89.1 1.855431 +93.2 11.538462 +94.7 0.270584 +96.1 0.135292 +97 79.590259 +99.1 11.267878 +101.1 0.52184 +103.5 0.096637 +105.8 0.07731 +108.8 0.07731 +111.1 4.020101 +117.4 0.231929 +120.8 0.212601 +122.1 0.309239 +129.2 3.362969 +131.2 0.44453 +135.3 0.115964 +137.2 1.662157 +138.8 0.715114 +141.1 0.251256 +141.5 0.115964 +143 0.096637 +159.3 0.135292 +177 0.463858 +195.3 1.024353 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.342528000004677 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +92.9 0.185455 +98.2 0.132468 +114.1 0.052987 +129.8 0.887535 +150.7 0.079481 +156.3 0.463638 +184.7 0.03974 +218.5 6.51742 +221.5 0.238442 +254.1 100 + +# SampleName = Sedoheptulose 7-phosphate +# InChI = InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16) +# InChIKey = JDTUMPKOJBQPKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -33.00730999995949 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.4 0.413034 +97.2 0.550711 +125.1 1.652134 +140.7 4.956402 +167.8 0.321248 +173.1 0.091785 +199.1 0.596604 +207.3 2.569986 +212.3 47.45296 +227.6 0.321248 +229.3 0.917852 +241.5 0.137678 +245.1 0.917852 +246.8 0.091785 +251.1 0.137678 +253 0.229463 +255.9 5.874254 +257.3 0.458926 +270.9 0.413034 +289.3 100 +289.5 28.315741 + +# SampleName = Piperacillin +# InChI = InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 +# InChIKey = IVBHGBMCVLDMKU-GXNBUGAJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.84320400000706 +# MSLevel = MS2 +# IonizedPrecursorMass = 516 +# NumPeaks = 30 +# MolecularFingerPrint = 000000010010000000100000000000000001100000000010000000000000000001000001011011101010110111110011110100001101011101011111111001101010100111111111111111001111111111111000000000000000000000000000 +113.2 0.533721 +141 3.372149 +172.9 0.363901 +175.1 0.16982 +187.5 0.679282 +188.5 0.533721 +189.9 0.436681 +229.5 0.194081 +233.2 100 +237.3 0.16982 +239 2.159146 +239.5 0.363901 +247.1 0.07278 +252.9 0.194081 +270.3 3.081029 +287.3 1.213003 +312 0.388161 +313.3 0.291121 +330.4 71.27608 +352.4 1.213003 +374.1 1.115963 +375.3 1.819505 +384.2 0.09704 +427.3 0.363901 +438.9 0.14556 +471.5 0.606502 +472.5 0.557982 +485.3 0.09704 +516.4 1.892285 +661.1 0.194081 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721200001125 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +59.1 0.482724 +92.6 0.152439 +118.8 0.304878 +119.8 0.50813 +134 0.177846 +136.1 0.736789 +148.5 0.228659 +163 1.880081 +180.3 100 + +# SampleName = Piperacillin +# InChI = InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 +# InChIKey = IVBHGBMCVLDMKU-GXNBUGAJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.84320400000706 +# MSLevel = MS2 +# IonizedPrecursorMass = 516 +# NumPeaks = 52 +# MolecularFingerPrint = 000000010010000000100000000000000001100000000010000000000000000001000001011011101010110111110011110100001101011101011111111001101010100111111111111111001111111111111000000000000000000000000000 +42.1 3.951775 +71.8 10.984595 +73.8 0.334896 +83.9 0.535834 +96 0.334896 +99.9 4.554588 +103.9 2.143336 +104.4 0.334896 +113.1 2.947086 +114.5 0.401875 +114.9 1.272605 +129.9 1.339585 +131.9 2.411253 +137 0.468855 +141.4 6.16209 +142.4 0.401875 +156.4 0.401875 +158.4 0.200938 +159.9 0.669792 +163 2.210315 +171.2 1.406564 +173.2 8.908238 +174.8 2.210315 +180.2 0.87073 +181.3 0.334896 +187.2 3.281983 +188 1.138647 +189.2 1.607502 +190.1 23.375754 +191.5 0.267917 +193.4 0.87073 +197.4 1.74146 +199.2 0.937709 +199.8 0.468855 +202.5 0.468855 +210 0.200938 +221.2 0.535834 +227.2 1.138647 +231.9 0.535834 +233.4 100 +237.9 4.554588 +239.2 3.48292 +242.4 0.267917 +251.9 0.803751 +252.6 1.004689 +254.3 0.401875 +257.4 0.535834 +259.1 0.401875 +270.4 4.152713 +287.1 2.009377 +302.7 0.133958 +330.4 2.545211 + +# SampleName = Sedoheptulose 7-phosphate +# InChI = InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16) +# InChIKey = JDTUMPKOJBQPKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -33.00730999995949 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +36.7 0.221976 +45.9 0.332963 +59.1 6.770255 +79 10.876804 +83.2 0.554939 +97 100 +101.2 0.99889 +103 0.887902 +113.4 0.443951 +114.9 2.330744 +120.2 0.776915 +124.3 3.107658 +125.1 7.880133 +132.7 0.443951 +136.9 0.443951 +139 8.102109 +141.3 1.775805 +169.3 1.331853 +184.2 0.887902 +194.3 0.887902 +197.4 4.106548 +197.6 1.442841 +198.9 1.99778 +199.4 1.331853 +210 18.534961 +212 20.643729 +229.2 0.887902 +247.2 0.332963 +289.5 0.443951 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.342528000004677 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +45.1 0.361011 +46.1 1.624549 +64.3 4.392298 +64.8 1.022864 +70.9 0.481348 +78.8 12.99639 +92 8.543923 +92.8 0.421179 +98.1 56.558363 +107.7 0.902527 +130.2 2.226233 +155.9 100 +185.6 0.661853 +186.2 0.421179 +190.6 0.421179 +254.5 1.504212 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.342528000004677 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +46 0.818777 +79.2 9.716157 +93 1.091703 +97.1 1.528384 +98 36.462882 +113.9 0.764192 +130.1 3.49345 +151 0.10917 +156.2 100 +171.4 0.272926 +185.8 1.80131 +190 2.019651 +218.2 3.657205 +254.4 97.598253 + +# SampleName = Loganate +# InChI = InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 +# InChIKey = JNNGEAWILNVFFD-CDJYTOATSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -129.6709679999708 +# MSLevel = MS2 +# IonizedPrecursorMass = 375 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001000100000100000011100001011010011001100100010001001001100011000011110010110001011110101100111000000000000000000000000000 +43.3 1.923077 +55.2 3.846154 +57.1 3.393665 +59 100 +69.3 86.199095 +70.9 34.728507 +73.2 2.262443 +81 3.61991 +83.1 4.411765 +85 15.158371 +87.3 3.733032 +89.2 31.900452 +90.7 0.339367 +93.4 3.393665 +95.1 40.045249 +97.3 2.714932 +99.2 7.352941 +100.9 12.556561 +107.1 25.904977 +109.3 6.447964 +113.1 36.425339 +118.9 6.78733 +122.7 0.452489 +124.8 3.846154 +133 5.20362 +135.8 1.923077 +151.1 17.081448 +169.1 1.58371 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.342528000004677 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +46 2.335766 +64 32.70073 +65.3 9.927007 +70.9 3.941606 +79 28.175182 +92.2 42.481752 +98.1 100 +107.9 4.233577 +130.2 1.021898 +155.9 47.445255 + +# SampleName = Palmitoleate +# InChI = InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/f/h17H +# InChIKey = SECPZKHBENQXJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -217.30420000000095 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +34.8 0.073325 +46.1 0.139317 +58.9 0.095322 +71.1 0.168646 +78.9 0.095322 +82.7 0.036662 +97 0.307963 +111.6 0.117319 +114.8 0.095322 +140.8 0.014665 +149.4 0.02933 +167.6 0.021997 +183.4 0.036662 +220.7 0.153982 +235.3 0.315295 +253.3 100 + +# SampleName = Palmitoleate +# InChI = InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/f/h17H +# InChIKey = SECPZKHBENQXJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -217.30420000000095 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +45.2 52.631579 +70.7 42.105263 +79 100 +97 26.315789 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721200001125 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +58.8 1.746032 +72.2 13.333333 +74.2 4.761905 +92.8 25.238095 +96.7 0.952381 +103.9 0.634921 +106 4.761905 +107 4.285714 +110.1 0.634921 +116.1 1.111111 +119.3 67.460317 +120.2 2.063492 +134 2.539683 +136.1 20.634921 +147.8 8.888889 +162.3 2.857143 +163.1 100 +178.6 0.634921 +180.4 96.031746 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721200001125 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +72.1 27.906977 +73.8 4.651163 +76.3 2.325581 +93 14.883721 +103.9 16.27907 +107.4 4.186047 +118.8 100 +120.6 0.930233 +147.9 4.651163 +163.2 26.511628 +180 3.72093 + +# SampleName = Propylthiouracil +# InChI = InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) +# InChIKey = KNAHARQHSZJURB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -44.10794000000351 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000010000110000000000010011000000100110000110000000100011111101101100001100010000010100111001001000011100111111000000000000000000000000000 +42.2 0.297137 +58 100 +66.7 0.324149 +67.1 0.270124 +78 0.243112 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +45 0.098302 +58.9 0.241287 +87.1 0.062556 +115.9 0.420018 +142.3 0.28597 +143.3 11.367292 +157.5 0.339589 +159.1 0.741734 +186.1 0.053619 +203.2 100 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.388083999984474 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +45.2 0.132013 +59.1 0.660066 +59.9 1.320132 +62.3 0.110011 +65.2 0.70407 +80 63.784378 +81.1 0.792079 +91 0.286029 +94.9 0.748075 +96.2 0.352035 +107.4 2.178218 +123 0.154015 +124 100 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +41.3 0.232919 +43.2 0.569358 +45.7 0.10352 +54.5 0.10352 +64.8 0.672878 +66.7 0.232919 +74.7 0.258799 +77.1 1.293996 +78.9 0.362319 +80 0.414079 +81 0.724638 +88.1 0.491718 +91.3 0.232919 +93 32.349896 +95 7.065217 +96.1 0.543478 +97.7 0.10352 +105.2 3.571429 +105.9 1.811594 +107.6 0.258799 +108.4 0.15528 +118.8 0.1294 +119.4 0.232919 +121.2 100 +121.9 17.520704 +123 8.152174 +131.7 1.578675 +132.5 0.388199 +133.2 0.284679 +136.1 0.439959 +138.1 0.284679 +148.2 0.388199 +150 0.15528 +164.5 0.181159 +166.2 2.018634 + +# SampleName = PIMELIC ACID +# InChI = InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) +# InChIKey = WLJVNTCWHIRURA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.2828640000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +58.7 0.006552 +95 0.04368 +97.2 2.902507 +99 0.017472 +99.3 0.01092 +115.4 1.061413 +120.7 0.006552 +126.4 0.01092 +141.1 2.59675 +158.2 0.093911 +159.1 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +56.1 1.442841 +58.8 3.329634 +72.2 2.441731 +74.1 14.872364 +91.8 0.332963 +92.5 0.221976 +116 100 +130.5 2.885683 +139.7 0.443951 +142 14.539401 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.388083999984474 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +59.7 0.294869 +65.2 0.393159 +75.3 0.09829 +80 100 +81.3 0.550423 +95.2 0.216237 +107 0.904266 +123.9 4.521329 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799999802 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +44.8 0.272405 +55.8 0.217924 +71.9 0.626532 +74.1 100 +118.1 11.631708 + +# SampleName = PIMELIC ACID +# InChI = InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) +# InChIKey = WLJVNTCWHIRURA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.2828640000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +58.6 0.061666 +69.1 0.11212 +85.3 0.05606 +95.1 9.008857 +97 100 +99 0.067272 +115.1 32.189707 +116.4 0.011212 +123 0.044848 +141.1 10.309452 +159.2 24.442202 + +# SampleName = PIMELIC ACID +# InChI = InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) +# InChIKey = WLJVNTCWHIRURA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.2828640000157 +# MSLevel = MS2 +# IonizedPrecursorMass = 159 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +34.8 0.106468 +40.8 0.319404 +53.8 0.346021 +55.3 0.133085 +58.7 0.292787 +69.3 5.962204 +84.9 0.505723 +93.1 0.665425 +95.1 100 +97.3 82.911898 +113.1 0.159702 +115.1 13.681129 +121 0.079851 +122.9 0.079851 +141.1 0.53234 +159.2 0.718659 + +# SampleName = Malate +# InChI = InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = BJEPYKJPYRNKOW-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -14.247292000021616 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000011000000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +59 0.043651 +70.9 0.320109 +73.2 0.271607 +75 0.072752 +87.3 0.295858 +89 0.35891 +97.3 0.145504 +114.9 10.75759 +132.9 100 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.99554799998532 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +42.2 100 +59.3 25.492958 +80.2 0.140845 +108.4 0.28169 +121.7 0.211268 +124.9 5.28169 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799999802 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +45.3 1.643836 +56.1 8.493151 +74.1 100 +89.6 0.821918 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799999802 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +56.1 47.058824 +74.2 100 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.99554799998532 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +35.3 0.504096 +42.2 100 +59.2 25.141777 +70.8 0.189036 +78.8 0.252048 +97.3 0.567108 +108.1 0.441084 +124.9 19.911783 +125.5 0.441084 +150.4 0.441084 +150.9 0.378072 +225.1 0.189036 +241.2 2.709515 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.99554799998532 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +35 0.477327 +42.1 44.630072 +59.1 17.720764 +96.7 0.536993 +98.5 0.178998 +108.1 0.596659 +109.1 0.536993 +121.9 0.178998 +125.1 43.138425 +126.2 0.71599 +140.9 0.71599 +142.9 0.835322 +151.1 20.346062 +152.2 0.417661 +168.3 0.536993 +177.7 0.357995 +181.4 0.417661 +193.1 0.417661 +196.9 1.551313 +198.3 0.71599 +224.3 0.178998 +225.1 0.775656 +241.2 100 + +# SampleName = Prostaglandin F2a +# InChI = InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 +# InChIKey = PXGPLTODNUVGFL-BRIYLRKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -233.34818800003632 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000100000000000011100001001000010001000101110100001001111011000000110010011001010110101100011000000000000000000000000000 +43.1 20.02064 +44.9 0.515996 +57.5 0.412797 +59.3 7.636739 +67 0.928793 +68.8 3.302374 +70.9 5.779154 +80.2 0.825593 +81.1 2.889577 +82.4 0.825593 +83.2 16.924665 +84.9 2.992776 +86.6 0.619195 +93.1 1.960784 +95.4 3.199174 +97.1 14.344685 +99.3 6.604747 +104.9 0.515996 +106.8 0.515996 +108 1.23839 +108.9 3.611971 +111.3 18.78225 +113.1 11.867905 +114.9 0.928793 +119 4.334365 +120.2 0.825593 +121.1 1.651187 +123.2 4.850361 +125.2 6.29515 +125.6 0.825593 +126.9 3.611971 +128.9 1.23839 +134 0.722394 +135.2 4.850361 +137.3 8.565531 +139.3 2.786378 +140.9 0.309598 +147.1 6.501548 +147.9 1.547988 +148.9 1.341589 +149.9 1.135191 +151 1.960784 +153.2 2.063983 +154.7 0.722394 +159.4 0.515996 +160.8 0.515996 +163.5 4.127967 +165.5 27.55418 +167.1 2.683179 +169.1 1.341589 +170.9 11.558308 +172.9 5.469556 +175.1 2.167183 +177.1 1.547988 +179.3 2.373581 +180.2 5.159959 +181.1 11.145511 +183.1 2.579979 +185.1 0.619195 +185.7 0.206398 +189.4 1.23839 +191.5 10.526316 +193.5 100 +195.5 0.515996 +199.2 0.825593 +201.2 1.651187 +204.8 0.619195 +207 1.031992 +209.2 6.501548 +211.3 3.302374 +217.5 4.540764 +219.7 7.53354 +221.1 0.825593 +227.2 1.960784 +229.2 8.77193 +231.4 1.23839 +232.6 0.825593 +235.1 1.23839 +238.1 0.825593 +238.6 0.515996 +245.3 2.579979 +247.2 32.714138 +255.2 4.747162 +263.6 10.216718 +273.5 5.675955 +281.3 4.540764 +289.1 0.825593 +291.5 9.287926 +299.1 0.928793 +299.6 0.928793 +309.5 6.088751 +353.4 1.135191 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.65143199999454 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +31.3 4.47205 +35.2 6.708075 +41.9 10.807453 +45.3 8.198758 +45.9 3.850932 +51.7 0.496894 +57.1 4.347826 +59.2 100 +60.1 9.813665 +61 18.26087 +70.8 0.993789 +74.9 12.795031 +79.2 0.869565 +80.6 0.621118 +89.3 7.950311 +93.2 3.478261 +97.4 0.993789 +100.7 0.621118 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.99554799998532 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +42.3 100 +59.3 17.506874 +74.7 0.458295 +78.3 0.366636 +124.8 0.549954 + +# SampleName = 4-Hydroxymandelate +# InChI = InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1 +# InChIKey = YHXHKYRQLYQUIH-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +59.2 0.373027 +82.9 0.25825 +122.8 1.520803 +126.7 0.114778 +149.3 0.315638 +167 100 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.388084000012896 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +79.9 100 +81.4 1.223776 +107 1.923077 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -327.9768440000339 +# MSLevel = MS2 +# IonizedPrecursorMass = 460 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +248.6 11.170213 +249.3 25.531915 +322.2 1.06383 +400.9 5.319149 +428.7 2.659574 +460.6 100 +461.2 9.574468 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.65143199999454 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +31.6 13.586957 +42.3 29.347826 +45 15.76087 +45.8 11.413043 +57.2 3.26087 +59.2 100 +60.3 9.23913 +61 20.652174 +74.6 5.434783 +89.1 1.086957 +92.6 5.978261 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.65143199999454 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +31.2 1.580826 +35.2 4.589495 +42.1 4.079551 +45 5.609383 +45.9 2.855686 +47.1 0.866905 +53.2 3.416624 +57.4 2.243753 +59.2 100 +60.1 8.516063 +61.3 24.171341 +71.2 0.662927 +75.3 86.690464 +79.9 2.141764 +81.3 2.90668 +87.4 0.203978 +89 31.310556 +92.9 3.161652 +97.3 0.45895 +101.5 1.427843 +115.8 0.509944 +124.8 4.64049 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.65143199999454 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +30.9 15 +35.3 55 +42.2 80 +43.5 27.5 +45.4 15 +56.7 17.5 +59.3 100 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -327.9768440000339 +# MSLevel = MS2 +# IonizedPrecursorMass = 460 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +93.2 24 +100.9 100 +112.9 76 +118.9 40 +128.5 20 +160.8 24 +252.8 8 +258.5 8 +278 8 +319.5 16 +460.8 36 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +72 0.159529 +74 13.51086 +117.4 1.10443 +118.2 100 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.400896000094235 +# MSLevel = MS2 +# IonizedPrecursorMass = 330 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +93.2 100 +119.2 73.333333 +120.9 4.444444 +130.6 36.666667 +144.2 12.222222 +145.9 23.333333 +148.9 17.777778 +265.3 5.555556 + +# SampleName = L-(+)-Tartrate +# InChI = InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 +# InChIKey = FEWJPZIEWOKRBE-JCYAYHJZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +35 0.375094 +41.2 1.80045 +43.2 24.231058 +45.2 6.076519 +46.6 0.525131 +57 13.315829 +59.3 31.357839 +73 100 +74.1 3.713428 +74.8 7.014254 +85.2 0.562641 +86.9 43.023256 +92.2 0.262566 +93 0.300075 +103 2.588147 +105.1 3.075769 +112.9 0.112528 +121.1 0.525131 +130.8 0.150038 +148.8 3.825956 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.44949600000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +58.8 0.125414 +74.6 0.026874 +79.2 0.035833 +93.6 0.125414 +94.3 0.035833 +96.8 0.19708 +108.3 0.143331 +120 0.071665 +121.9 5.303234 +134.9 0.429992 +136 0.116456 +137 0.376243 +139.8 0.071665 +146.7 0.125414 +151.1 0.089582 +164.2 15.327421 +177.5 0.062707 +178.1 0.053749 +179.2 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.44949600000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +45.3 0.057971 +58.8 0.26087 +66 0.869565 +67 0.637681 +79.1 5.014493 +92.4 0.927536 +92.7 0.144928 +94.1 14.202899 +94.8 0.26087 +97 0.405797 +107.2 3.217391 +107.9 0.753623 +109.2 1.768116 +119.1 0.26087 +120.3 0.782609 +121 1.101449 +121.9 74.231884 +134.4 0.492754 +134.9 18.666667 +136.2 4.144928 +137 0.26087 +146.9 0.115942 +151.3 0.202899 +164.2 100 +179.1 46.550725 + +# SampleName = ORTHO TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = ZWLPBLYKEWSWPD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +91.1 8.233615 +95 0.087825 +97 0.087825 +134.4 1.438138 +135.1 100 + +# SampleName = NONANOIC ACID +# InChI = InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) +# InChIKey = FBUKVWPVBMHYJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -123.40381600000683 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +42.4 0.550964 +45.1 2.479339 +59.1 34.710744 +73.8 2.479339 +75.1 3.581267 +79.2 20.936639 +80.8 0.550964 +83.4 5.23416 +96.8 8.539945 +98.9 3.856749 +112.6 3.305785 +139.2 10.192837 +157.1 100 + +# SampleName = 3-(2-Hydroxyphenyl)propionate +# InChI = InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) +# InChIKey = CJBDUOMQLFKVQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000100001001100011000000100011011001010110101001111000000000000000000000000000 +41 0.414686 +45.1 1.681501 +47.1 0.6195 +55 0.075857 +59.2 3.132902 +59.7 0.037929 +61.2 0.381815 +67.1 0.0177 +73.1 0.0354 +75.2 0.303429 +80.1 0.174472 +80.9 0.032871 +83.5 0.010114 +87.3 0.037929 +89.7 0.020229 +91.3 0.025286 +93.1 0.455143 +95.8 0.045514 +96.8 0.101143 +99.1 0.232629 +102.8 0.108729 +105 0.055629 +105.6 2.341458 +106.1 79.897846 +111.2 1.585415 +115.4 0.042986 +117.3 0.080914 +118.5 0.103671 +119 6.872661 +121.1 100 +121.9 0.075857 +139.2 0.022757 +145.4 0.134014 +147.1 2.258016 +150 0.015171 +165.1 0.199757 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.44949600000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +42.1 1.779935 +54.9 4.692557 +64.1 0.647249 +66 78.478964 +67 11.488673 +79 100 +92 19.7411 +93.6 4.368932 +93.9 32.36246 +94.8 0.647249 +107.1 60.679612 +108.1 4.530744 +109.3 4.530744 +120.3 4.045307 +121.9 14.07767 +134.9 47.89644 +164.3 7.443366 +179.1 0.809061 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -234.74515599997403 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +42.1 1.12782 +72.2 1.253133 +74.2 6.641604 +82.4 2.130326 +92.9 4.636591 +96.4 0.75188 +106.5 1.503759 +112.4 3.383459 +114.2 0.37594 +119.4 22.932331 +126.1 5.889724 +129.2 67.293233 +134.1 3.884712 +136 13.283208 +139.4 5.137845 +143.1 3.508772 +152.1 1.002506 +154.9 2.130326 +159.9 2.506266 +162.2 0.626566 +163.3 25.313283 +164.2 0.877193 +167.9 0.626566 +180.1 100 +182.3 6.140351 +185.9 1.253133 +187.2 2.130326 +195.4 5.764411 +197.5 13.283208 +198.4 1.378446 +204.5 0.37594 +208.1 2.130326 +214.2 1.629073 +217.9 0.250627 +224.2 11.779449 +225.1 34.837093 +232.2 3.884712 +242.4 69.172932 +247.1 0.250627 +249.4 40.601504 +256.3 13.408521 +300.7 2.756892 +362.5 4.887218 +406.8 1.002506 + +# SampleName = DODECANOIC ACID +# InChI = InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) +# InChIKey = POULHZVOKOAJMA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.3540080000039 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +37.1 28.571429 +45.1 61.904762 +74.7 90.47619 +79 38.095238 +93 38.095238 +95.3 100 +97.3 33.333333 +98.7 19.047619 +125.3 38.095238 +161.2 71.428571 +163.2 38.095238 +179 33.333333 +181.2 42.857143 +199.3 85.714286 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -48.93214600002693 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +59.2 3.31675 +66 0.829187 +78.8 100 +79.8 1.160862 +85.1 1.99005 +97.3 27.363184 +103.4 1.99005 +113.1 2.155887 +119.3 1.3267 +121.2 29.353234 +121.9 0.331675 +136.3 0.331675 +150.2 18.242123 +164.9 3.150912 +211.8 2.6534 +230.1 1.160862 +230.4 1.492537 +247.3 1.492537 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721200001125 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +71.8 52.631579 +91.9 21.052632 +93.2 100 +103.8 26.315789 +119 60.526316 +132.8 15.789474 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.65143199999454 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +35 0.31878 +45.2 1.413721 +45.9 0.762301 +53.2 18.669439 +59.2 36.257796 +60.2 2.106722 +61.2 9.050589 +63.4 0.790021 +64.6 0.04158 +70.9 2.536383 +75 100 +77.2 0.33264 +78.6 0.540541 +80 5.502426 +80.8 0.512821 +86.7 0.0693 +89 19.54262 +92.4 1.677062 +93.2 3.492723 +95.2 0.15246 +107.2 7.221067 +125.1 18.808039 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.44949600000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +42 0.574163 +51.7 0.287081 +66.2 28.995215 +66.9 6.315789 +67.8 0.861244 +79.3 65.933014 +92.2 11.674641 +94.2 72.822967 +96.7 1.148325 +106.9 63.157895 +109.2 10.239234 +120 4.784689 +121 2.966507 +122.2 85.837321 +135 100 +136.1 9.856459 +163.9 62.488038 +179.1 5.167464 + +# SampleName = ORTHO TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = ZWLPBLYKEWSWPD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +80 100 +91.2 71.428571 +91.9 71.428571 + +# SampleName = Prostaglandin F2a +# InChI = InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 +# InChIKey = PXGPLTODNUVGFL-BRIYLRKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -233.34818800003632 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000100000000000011100001001000010001000101110100001001111011000000110010011001010110101100011000000000000000000000000000 +43.2 3.201635 +59.4 1.089918 +69.3 0.340599 +71.2 1.566757 +83.1 2.111717 +95.4 1.362398 +96.8 9.332425 +99.2 2.724796 +107.2 0.544959 +108.1 0.749319 +109.4 2.588556 +111.1 13.010899 +113.3 5.99455 +119.2 2.520436 +119.8 0.340599 +121.2 1.021798 +122.9 2.452316 +125 3.201635 +127.3 0.544959 +129.2 1.771117 +132.6 0.27248 +135.2 3.201635 +137.3 4.972752 +139.3 1.089918 +145.1 0.681199 +147.1 1.839237 +147.6 0.885559 +148.7 0.340599 +149.1 0.476839 +151 0.476839 +153 0.476839 +159.4 0.20436 +163.1 1.566757 +165.5 21.525886 +167 0.885559 +169 0.27248 +171.3 20.095368 +173.1 8.583106 +175.2 0.544959 +175.5 0.544959 +177.1 0.749319 +179.4 2.520436 +180.4 0.817439 +181.3 9.673025 +183.6 1.975477 +185.3 2.384196 +187.3 0.476839 +189.4 0.476839 +190.1 0.408719 +191.1 15.599455 +193.2 72.411444 +195.1 0.476839 +197.3 0.27248 +199.6 0.544959 +201.5 1.702997 +203 0.681199 +207.4 1.226158 +209.2 24.72752 +211.2 7.152589 +217.2 12.6703 +219.4 10.354223 +221.2 6.19891 +226.7 0.340599 +229.1 7.356948 +235.1 15.803815 +237.1 2.792916 +245.7 1.158038 +247.4 43.256131 +253.2 1.089918 +255.5 13.555858 +261.1 0.749319 +263.7 11.376022 +265.2 3.746594 +273.5 23.228883 +279.5 0.408719 +279.8 0.20436 +281.3 6.13079 +289.3 2.588556 +291.3 50.885559 +299.4 11.648501 +307.2 0.476839 +309.7 100 +317.5 10.149864 +335.6 9.332425 +353.7 76.362398 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.99554799998532 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +35 0.03673 +41.8 0.052471 +58.3 0.026236 +58.9 0.026236 +97.2 0.03673 +108.9 0.031483 +125.2 4.433834 +126.8 0.03673 +140.6 0.094449 +142.9 0.094449 +151.4 0.498478 +161.3 0.020989 +177.1 0.026236 +180.9 0.031483 +188.4 0.041977 +197.1 0.22038 +241.2 100 +242.1 0.089201 + +# SampleName = Tiglate +# InChI = InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ +# InChIKey = UIERETOOQGIECD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 99 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000000000000100000000010000100101100010000000000000000000000000000 +54.9 2.67746 +58.9 1.867995 +60.4 0.0934 +80.7 0.280199 +85.2 0.124533 +98.2 0.902864 +99 100 + +# SampleName = ORTHO TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = ZWLPBLYKEWSWPD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +58.9 0.451807 +91.2 100 +97.3 0.451807 +106.9 0.552209 +120.1 0.351406 +135 21.034137 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799999802 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +71.7 0.147082 +73.1 0.038706 +74 15.203592 +117.4 0.743149 +118 100 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +41.2 1.640689 +43.2 0.574241 +65.2 8.695652 +67.2 0.492207 +74.9 1.312551 +92 17.801477 +93.1 41.755537 +95.2 0.574241 +105.2 0.246103 +119.2 1.066448 +119.9 4.183757 +121.3 100 +131.1 0.328138 +132.1 2.21493 + +# SampleName = 3,3',5-Triiodothyronine +# InChI = InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +# InChIKey = AUYYCJSJGJYCDS-LBPRGKRZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 217.2241360000271 +# MSLevel = MS2 +# IonizedPrecursorMass = 650 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011011100010010000110011110101110111111011111000000000000000000000000000 +214.8 0.075479 +469.9 0.198132 +503.9 0.037739 +574.1 0.056609 +590 0.056609 +602.6 0.01887 +620.3 0.075479 +631.9 0.084914 +632.7 0.207567 +650 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +56 0.980392 +59 4.656863 +71.9 3.186275 +74.1 6.862745 +116.2 100 +130 1.715686 +141.9 8.823529 + +# SampleName = NONANOIC ACID +# InChI = InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) +# InChIKey = FBUKVWPVBMHYJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -123.40381600000683 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.1 0.393303 +73.7 0.016856 +74.3 0.028093 +75.2 0.098326 +79 0.08147 +83 0.1208 +88.8 0.025284 +95 0.011237 +96.9 0.477582 +98.9 0.137656 +110.8 0.050567 +113.1 0.455107 +115.1 0.008428 +139.1 0.379256 +155.1 0.016856 +156 0.067423 +157.1 100 +175.4 0.075851 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +45.3 6.748466 +58.6 4.294479 +80.5 1.226994 +81.9 7.361963 +128.2 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +44.7 0.694444 +54.9 0.198413 +59 1.736111 +59.4 0.198413 +71.8 2.529762 +73.9 43.204365 +83.3 0.644841 +84.1 0.644841 +87.1 0.843254 +115.3 0.843254 +116 95.486111 +127.9 0.843254 +129 3.075397 +130 3.571429 +132 0.793651 +141.9 27.03373 +143.4 32.539683 +144.3 0.248016 +157 1.934524 +157.5 0.396825 +159.2 23.90873 +172.9 0.545635 +185.3 0.892857 +186.2 5.15873 +203.3 100 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721200001125 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +92.8 100 +119.4 31.25 + +# SampleName = Xylose 1-phosphate +# InChI = InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1 +# InChIKey = ILXHFXFPPZGENN-KKQCNMDGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877941999983932 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001010100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.1 0.130134 +78.7 0.165048 +92.4 0.01587 +96.8 0.438012 +131.8 0.041262 +133.2 0.019044 +138.7 0.171396 +147.1 2.326541 +158.5 0.006348 +168.9 0.107916 +185.2 0.050784 +197.2 0.066654 +210.9 1.771091 +229.1 100 + +# SampleName = TROPIC ACID +# InChI = InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = JACRWUWPXAESPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100000011000000000000000000100100000000001001000010000001100001010001001110101001111000000000000000000000000000 +59.9 20.833333 +74.9 100 +78.7 91.666667 +96.8 8.333333 + +# SampleName = Tartronate +# InChI = InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) +# InChIKey = ROBFUDYVXSDBQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4027720000058252 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +36.6 0.883652 +41.8 0.883652 +57.4 13.402062 +59.2 100 +72.7 1.178203 +75 1.472754 +79.6 1.767305 +95.5 1.030928 +95.9 10.603829 +119.3 0.883652 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.41527600000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +42.2 100 +49.8 8.119658 +51.6 2.136752 +59.1 2.564103 +64.8 8.547009 +66.7 4.700855 +67.1 26.923077 +78.1 2.564103 +80.1 8.974359 +107.1 4.273504 + +# SampleName = TEREPHTHALIC ACID +# InChI = InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) +# InChIKey = KKEYFWRCBNTPAC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110001010001000100101001111000000000000000000000000000 +59 1.678864 +91.8 0.150667 +97.2 1.26991 +100.9 0.129143 +105 0.150667 +120.8 14.916057 +128.8 1.248386 +129.1 1.485149 +132.5 0.086096 +133.1 0.344382 +135.2 0.064572 +149.8 0.172191 +165.2 100 + +# SampleName = Ribose 1-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1 +# InChIKey = YXJDFQJKERBOBM-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +57.4 0.05184 +59 0.224641 +79.1 100 +84.7 0.095041 +85.1 0.388802 +87.4 0.708485 +97.1 10.445827 +100.9 0.103681 +103.3 0.138241 +129.1 0.285122 +132.6 0.06912 +139.1 5.771557 +147.3 1.028167 +150.6 0.129601 +165.3 0.05184 +169.3 0.095041 +196 0.07776 +210.9 1.183688 +229.7 0.05184 + +# SampleName = 4-Sulfobenzoate +# InChI = InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12) +# InChIKey = HWAQOZGATRIYQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 13.681707999978698 +# MSLevel = MS2 +# IonizedPrecursorMass = 201 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000001000100000100000000001101000110000100110001010101000100101001111000000000000000000000000000 +58.9 0.113037 +76.9 0.301432 +79.1 0.263753 +80.1 0.150716 +93.3 7.121326 +97.2 0.904295 +121.2 0.678222 +125.2 1.205727 +136.9 6.819894 +141.2 0.188395 +149 0.452148 +157 3.466466 +168.9 0.226074 +201.2 100 + +# SampleName = PHENOXYACETIC ACID +# InChI = InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) +# InChIKey = LCPDWSOZIOUXRV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010000100110000000001001100001000001100011010001011110101001111000000000000000000000000000 +44.8 0.081522 +59.2 18.478261 +76.2 0.081522 +77 0.48913 +79.3 0.244565 +87 0.190217 +88.9 0.597826 +90.2 0.108696 +91.6 0.271739 +93 100 +107.2 6.222826 +136.1 8.505435 +151.2 4.130435 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -104.73403600002484 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +44 4.104478 +64.9 1.616915 +65.3 2.61194 +66 7.462687 +67.7 1.616915 +79 11.19403 +90.1 4.850746 +92.1 32.835821 +105.1 3.606965 +106.3 35.945274 +107.1 46.517413 +116.6 1.616915 +116.9 42.537313 +117.6 6.840796 +119 7.587065 +132.1 100 +133.2 58.333333 +133.9 28.606965 +144.1 7.960199 +146 1.741294 +158 6.59204 +159.8 1.616915 +171.4 0.995025 +171.7 0.746269 +184 2.238806 +186.1 3.731343 +200.3 0.373134 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -85.82843200002799 +# MSLevel = MS2 +# IonizedPrecursorMass = 292 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +68 1.141884 +127.2 0.010561 +130.8 0.502957 +152.1 0.034323 +178.3 0.007921 +186.7 0.010561 +187.9 0.039603 +233.9 0.066005 +235 4.835516 +245 0.014521 +247.5 0.010561 +256 0.007921 +264.1 0.007921 +292.3 100 + +# SampleName = TEREPHTHALIC ACID +# InChI = InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) +# InChIKey = KKEYFWRCBNTPAC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110001010001000100101001111000000000000000000000000000 +36.7 0.434153 +59 7.091172 +72.9 0.434153 +75.1 2.315485 +75.3 0.578871 +77 35.745297 +78.8 5.354559 +97.1 3.617945 +121 100 +135.2 1.157742 +149.2 9.261939 +150.1 5.209841 +164.5 1.157742 + +# SampleName = Sedoheptulose 7-phosphate +# InChI = InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16) +# InChIKey = JDTUMPKOJBQPKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -33.00730999995949 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.1 3.182375 +78.8 1.346389 +92.7 0.244798 +97 70.134639 +99 0.489596 +100.8 1.958384 +114.9 1.468788 +123.9 1.468788 +125.1 10.03672 +126.7 0.856793 +128.8 0.489596 +131 1.346389 +132.4 0.367197 +138.8 4.651163 +141 12.362301 +142.1 0.489596 +162.8 0.244798 +169.1 5.630355 +175.1 0.611995 +199.2 24.724602 +200.3 0.734394 +206.9 3.671971 +210.2 4.895961 +212.2 100 +223.4 0.611995 +229.2 6.24235 +241 0.489596 +245.2 1.22399 +247 1.468788 +253.1 1.958384 +255.6 0.734394 +270.9 0.489596 +289.3 56.058752 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.29567599998336 +# MSLevel = MS2 +# IonizedPrecursorMass = 305 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +59 0.017425 +68.6 0.029041 +140.8 0.563397 +141.4 0.145205 +152.9 1.649532 +196.7 2.660161 +197.2 44.188883 +223.2 0.09874 +245.6 0.151014 +247.2 0.011616 +305.5 100 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +36.3 0.170648 +40.5 0.204778 +43.1 3.515358 +45 7.372014 +58 0.170648 +68.3 2.150171 +69.1 43.37884 +86.2 26.484642 +87.2 100 +104.2 2.832765 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.38409999999544 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +39.8 66.666667 +45 100 +57.1 38.888889 +58.8 100 +65.2 61.111111 +74 22.222222 +82.2 61.111111 +106.7 16.666667 +150.1 38.888889 +175.3 22.222222 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -67.28590800000234 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +42.2 0.559528 +45.9 0.279764 +58.9 0.248679 +65.3 0.901461 +66 0.963631 +73.2 0.155424 +77 0.279764 +77.7 0.683867 +81.3 0.186509 +82.1 0.124339 +89 0.621697 +90.3 0.870376 +90.9 0.621697 +92.7 0.341933 +93.3 0.404103 +94.5 0.124339 +101.6 0.217594 +103.7 0.186509 +105 2.921977 +105.8 6.621076 +107.2 4.787069 +108 0.279764 +109.3 1.305564 +110.3 0.901461 +115.7 1.305564 +116.9 4.445135 +117.9 2.393534 +121.1 0.652782 +121.4 0.652782 +128.1 0.217594 +132.9 0.621697 +133.9 2.486789 +137.2 9.356543 +140.2 0.373018 +141 7.087348 +143.1 17.252098 +144.1 0.093255 +148.2 0.404103 +149.4 2.890892 +150.1 2.580044 +159.3 0.683867 +166.3 10.848617 +167.2 27.012745 +168.2 5.595275 +177.1 0.528443 +178.4 0.746037 +181.8 1.367734 +183 1.678583 +192.1 0.186509 +194.2 3.294995 +207.8 0.746037 +208.5 0.341933 +210.1 100 + +# SampleName = Myristate +# InChI = InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) +# InChIKey = TUNFSRHWOTWDNC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -201.65413600000193 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +93 0.201498 +110.8 0.061999 +129.1 5.895118 +130.1 0.025833 +150.8 0.031 +165.4 0.418497 +183 0.041333 +227.5 100 +443.8 0.010333 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +45.7 0.014532 +74 1.093512 +77.3 0.021798 +82.2 0.025431 +106.2 0.029063 +121 0.076292 +136 8.119596 +137.8 1.224297 +147.6 0.025431 +149.8 0.036329 +152.9 0.036329 +156.9 0.018165 +163.4 0.007266 +169.7 0.018165 +176 0.029063 +177.5 0.050861 +178.9 0.007266 +191.4 0.025431 +192.2 0.043595 +195.3 0.185279 +196.8 0.007266 +204.7 0.032696 +207.9 0.592167 +214.7 0.014532 +218.1 0.094456 +218.7 0.036329 +233.7 0.050861 +236.2 0.054494 +251.4 1.362348 +268.3 100 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.388083999984474 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +31.9 0.073351 +45.7 0.036676 +59.1 0.374092 +60.1 0.506125 +62 0.110027 +71 0.044011 +72.7 0.029341 +80.1 0.432773 +89.2 0.066016 +90.9 0.117362 +91.8 0.022005 +93.3 0.088022 +94.2 0.249395 +95.1 0.051346 +107 0.044011 +124 100 + +# SampleName = 4-HYDROXY-3-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) +# InChIKey = WKOLLVMJNQIZCI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -34.98273600001767 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +40.8 2.8 +59.3 2.4 +62.9 8.4 +65.2 41.2 +74.6 1.2 +78.7 1.6 +83.3 4.4 +91.1 42 +108.3 100 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +41.2 17.717206 +43.1 23.50937 +45 78.534923 +45.8 0.681431 +58.3 1.362862 +67.9 4.940375 +69.1 100 +86.4 5.110733 +87.2 44.122658 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.78384399999936 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41 5.57554 +66 5.215827 +67.3 2.877698 +73.8 0.539568 +79.2 14.928058 +92 2.517986 +94 33.453237 +96.2 3.23741 +105.8 3.956835 +107.1 7.014388 +107.4 1.978417 +120.2 1.618705 +121.1 2.517986 +122.2 100 +134.7 5.215827 +135.5 0.359712 +149.4 1.798561 +164.3 3.597122 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -133.9855639999996 +# MSLevel = MS2 +# IonizedPrecursorMass = 313 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +59 0.050888 +90.9 0.030533 +94.6 0.010178 +116.2 0.585212 +142 6.167625 +170 2.809017 +176.5 0.122131 +183.5 0.030533 +213.3 0.030533 +230.6 0.025444 +231 0.010178 +253.1 0.173019 +268.7 0.045799 +270.5 0.050888 +279.6 0.030533 +281.1 0.020355 +313.4 100 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +39.2 25 +41.3 33.695652 +43 18.478261 +45 100 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.78384399999936 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41 75.555556 +55.4 6.666667 +66.2 63.333333 +67.2 23.333333 +78.8 90 +81 20 +92.2 30 +94.2 100 +106.2 23.333333 +106.9 5.555556 +107.4 7.777778 +119.6 4.444444 +122.2 58.888889 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +45.2 0.338553 +56.4 0.761744 +72.2 0.804063 +74.2 100 +117.9 13.118917 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +41.2 0.091737 +42.9 0.235895 +45.1 0.170369 +55.2 1.022213 +57.2 2.313086 +59.1 0.648712 +61 0.556975 +65.8 0.052421 +68.8 1.028766 +71.2 0.727344 +73 1.50711 +73.9 0.956687 +78.6 0.052421 +78.9 0.117948 +84.9 1.552978 +87.2 0.183474 +89.7 0.039316 +92.4 0.026211 +93 0.058974 +94.1 0.530765 +97.2 0.425922 +107.1 0.039316 +109.3 0.235895 +115.1 0.150711 +119.1 3.125614 +121.2 1.362951 +133.2 0.052421 +134.6 0.091737 +136 100 +137.1 0.229343 +138.3 0.170369 +148.4 0.026211 +163.2 0.085184 +177.8 0.072079 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446399999082 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +43 1.072607 +44.4 0.907591 +45.2 0.577558 +59.1 4.785479 +65.2 21.947195 +66 0.412541 +69.3 36.551155 +70.2 33.0033 +74.3 0.577558 +77.7 0.247525 +89.3 0.247525 +91.1 0.660066 +91.9 100 +102.1 0.165017 +109.9 0.660066 +111.2 0.330033 +120.1 51.485149 +121 0.330033 +137.8 0.742574 + +# SampleName = (-)-Shikimic acid +# InChI = InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 +# InChIKey = JXOHGGNKMLTUBP-HSUXUTPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547420000019656 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011000000000000000001000100000000000011100000001000010000000100000000001001100011000000110010010001010110101000111000000000000000000000000000 +35.1 1.094155 +39.4 0.575871 +41.4 0.835013 +43.2 2.879355 +45.4 1.727613 +47.1 0.143968 +51.4 0.259142 +52.9 0.143968 +53.1 0.086381 +55.2 1.871581 +57 0.662252 +59.1 100 +65.2 3.253671 +67.4 0.316729 +69.4 1.813994 +71.1 3.138497 +73 1.957961 +75 0.835013 +78 0.201555 +79.2 2.562626 +79.9 0.806219 +81.2 1.7852 +81.7 0.345523 +83.1 0.748632 +91.1 0.172761 +93.1 42.90239 +95.8 0.40311 +96.8 0.287936 +98.1 0.115174 +98.8 0.086381 +109.1 0.259142 +111.2 0.748632 +113 0.460697 +137.1 0.143968 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -85.82843200002799 +# MSLevel = MS2 +# IonizedPrecursorMass = 292 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +35.3 0.209359 +40.7 0.014692 +42.2 0.073459 +58 0.044076 +65.9 0.209359 +67.5 1.895247 +68 100 +74.3 0.077132 +79.4 0.022038 +87.1 0.088151 +89.5 0.014692 +91 0.132227 +95.1 1.076177 +96.1 0.055094 +101.2 0.242415 +111.2 0.352604 +124.8 0.102843 +126.2 0.345258 +127.1 7.525894 +130.8 0.033057 +134 0.051421 +136 0.011019 +145.2 0.011019 +152.3 1.285536 +154.1 0.040403 +178.2 0.051421 +211.4 0.110189 + +# SampleName = Isethionate +# InChI = InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) +# InChIKey = SUMDYPCJJOFFON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 8.59632800001009 +# MSLevel = MS2 +# IonizedPrecursorMass = 125 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001100000111000000000001010100100100000100000101000111000101110000011100001010101000010000000000000000000000000000 +59.1 0.336134 +64.7 0.616246 +80 100 +95.3 12.829132 +107 5.042017 +123.1 0.560224 +124.8 5.322129 + +# SampleName = 2,4,5-Trichlorophenoxyacetate +# InChI = InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) +# InChIKey = SMYMJHWAQXWPDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 76.84893999999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +46.2 0.094328 +58.8 0.094328 +93 0.55418 +96.8 0.082537 +98.8 0.023582 +103.9 0.082537 +118.8 0.047164 +159.2 0.176866 +170.8 0.129702 +195 100 +207 0.023582 +209.5 0.10612 +216.8 0.082537 +220 0.141493 +253.2 0.990449 + +# SampleName = URACIL +# InChI = InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) +# InChIKey = ISAKRJDGNUQOIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.001367999995523 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010010001001100001100010000010100111000001000001101011111000000000000000000000000000 +42 0.427807 +67 1.283422 +111.2 100 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -220.217287999958 +# MSLevel = MS2 +# IonizedPrecursorMass = 453 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +57.7 3.418803 +59.2 23.076923 +70.4 3.418803 +78.7 8.547009 +89.2 11.111111 +95.1 11.111111 +96.8 100 +100 29.059829 +101.2 3.418803 +118.1 67.521368 +118.6 11.965812 +135.8 3.418803 +152.8 7.692308 +158.8 4.273504 +161.4 46.153846 +164.3 5.128205 +167.1 17.094017 +189.3 5.128205 +191 1.709402 +198.9 7.692308 +243.9 5.128205 +296.4 10.25641 + +# SampleName = URACIL +# InChI = InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) +# InChIKey = ISAKRJDGNUQOIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.001367999995523 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010010001001100001100010000010100111000001000001101011111000000000000000000000000000 +42 100 +48.9 6.19469 + +# SampleName = Saccharate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 +# InChIKey = DSLZVSRJTYRBFB-LLEIAEIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.291280000000143 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +59.2 14.285714 +85.2 100 +89 6.620209 +98.7 1.74216 +100.9 1.393728 +102.6 4.529617 +111.4 7.317073 +119.2 3.135889 +126.6 11.84669 +128.7 7.665505 +132.9 10.10453 +140.7 2.787456 +147.3 4.878049 +148.7 2.787456 +173.6 3.135889 +191.2 31.707317 +209.1 35.54007 + +# SampleName = URACIL +# InChI = InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) +# InChIKey = ISAKRJDGNUQOIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.001367999995523 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010010001001100001100010000010100111000001000001101011111000000000000000000000000000 +42.3 100 +66.8 9.375 +67.4 3.125 +79 2.5 + +# SampleName = UROCANIC ACID +# InChI = InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h8-9H +# InChIKey = LOIYMIARKYCTBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.651432000008754 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001110100010000000000001001000000000000000000001111001000010000010100101000101100101101011011000000000000000000000000000 +59.3 0.861244 +65.9 2.105263 +72.7 0.382775 +79.1 0.478469 +93.2 100 +97.1 0.669856 +106.7 3.827751 +118.9 3.062201 +122.4 0.382775 +137.1 28.61244 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -284.3977799999493 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +124.2 0.563275 +136.8 0.056327 +158.5 0.112655 +177.8 0.056327 +258.9 0.131431 +513.7 0.826136 +514.6 100 + +# SampleName = URACIL +# InChI = InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) +# InChIKey = ISAKRJDGNUQOIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.001367999995523 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010010001001100001100010000010100111000001000001101011111000000000000000000000000000 +42 100 + +# SampleName = PHENOXYACETIC ACID +# InChI = InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) +# InChIKey = LCPDWSOZIOUXRV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000010000100110000000001001100001000001100011010001011110101001111000000000000000000000000000 +59.2 7.603018 +65 2.321532 +75.2 0.34823 +92.3 2.553685 +93 100 +107.8 0.580383 + +# SampleName = Tartronate +# InChI = InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) +# InChIKey = ROBFUDYVXSDBQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4027720000058252 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +36.8 0.10587 +41.9 0.21174 +45 0.235266 +46.8 1.376309 +57 29.302435 +59 100 +73.1 2.717327 +75.1 29.937654 +96.2 0.670509 +118.8 6.846253 + +# SampleName = UNDECANOIC ACID +# InChI = InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) +# InChIKey = ZDPHROOEEOARMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -154.70394400000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.1 0.014474 +60.9 0.008845 +78.6 0.002412 +101.3 0.008041 +103.2 0.021711 +122.7 0.008041 +124 0.012866 +124.7 0.028143 +148.5 0.008845 +166.8 0.007237 +185.2 100 +203.2 0.043421 +357.1 0.001608 + +# SampleName = Ribose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1 +# InChIKey = KTVPXOYAKDPRHY-AIHAYLRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877941999983932 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +44.7 0.024197 +59.1 0.780352 +67.1 0.127034 +71 0.090739 +74.7 0.120985 +77.1 0.054443 +79 0.302462 +85.2 0.199625 +89.1 0.054443 +91.1 0.054443 +91.9 0.036295 +92.9 0.32061 +95 0.048394 +97.2 11.463311 +99.2 0.211723 +100.8 0.042345 +102.7 0.030246 +103.1 0.07864 +107.1 0.647269 +111.2 0.187526 +112.8 0.054443 +115 0.217773 +119 1.645394 +120.8 1.161454 +122.9 0.066542 +124.8 0.102837 +127.2 0.072591 +128.7 0.090739 +130.1 0.024197 +131.3 0.042345 +132.9 0.042345 +135.2 0.060492 +137.2 7.083661 +139.1 1.361079 +141.4 0.15728 +143.2 0.266167 +147.1 5.408021 +148.9 0.030246 +150.9 0.066542 +156.6 0.133083 +157.1 0.659367 +160.7 0.187526 +165.2 2.843143 +167 0.127034 +167.5 0.066542 +169.1 2.407598 +171.2 0.048394 +172.9 0.018148 +175.5 0.266167 +179.1 0.39925 +181.1 0.47789 +183.4 0.175428 +185.1 0.15728 +193.3 0.653318 +196.3 0.127034 +197.1 0.302462 +211 0.290364 +220.2 0.030246 +227.8 0.036295 +229.1 100 + +# SampleName = SUCCINIMIDE +# InChI = InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) +# InChIKey = KZNICNPSHKQLFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 98 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000011110001000000010000011100001110100001110001000010100010001001000111111010011000000000000000000000000000 +42 83.660131 +98.3 100 + +# SampleName = UNDECANOIC ACID +# InChI = InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) +# InChIKey = ZDPHROOEEOARMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -154.70394400000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59 1.366559 +80.3 0.96463 +83 0.562701 +97.2 1.045016 +101.9 0.562701 +103 1.366559 +124.5 0.321543 +165.2 1.286174 +167.1 6.511254 +185.2 100 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +71.9 0.12183 +97.3 0.033226 +116.2 100 +133.8 0.055377 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 171468.23144695463 +# MSLevel = MS2 +# IonizedPrecursorMass = 343 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +78.8 0.19183 +96.9 100 +142.9 0.045137 +186.8 0.022568 +198.8 0.033852 +206.9 0.078989 +222.2 6.894606 +245.4 59.06116 +253.2 0.124125 +267 0.282103 +283 0.631912 +314 0.056421 +343.2 21.484992 + +# SampleName = UNDECANOIC ACID +# InChI = InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) +# InChIKey = ZDPHROOEEOARMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -154.70394400000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +40.7 20 +45.3 60 +58.1 40 +61.1 66.666667 +78.8 100 +79.8 33.333333 +167.4 33.333333 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +116.2 100 + +# SampleName = 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID +# InChI = InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ +# InChIKey = PCMORTLOPMLEFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.197483999990254 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +59.1 23.082707 +74.7 0.300752 +89 0.902256 +90.8 0.676692 +92.8 1.654135 +117 1.804511 +117.5 0.451128 +119 1.052632 +121.1 20.977444 +131.9 1.729323 +134 0.300752 +135.1 4.736842 +138.7 0.225564 +141.1 0.75188 +144.5 0.37594 +146.1 0.225564 +146.9 1.428571 +149.1 100 +163.2 7.969925 +163.9 16.691729 +164.9 3.383459 +193.1 26.390977 +207.9 4.06015 +223.4 2.631579 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.09268999998494 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +59.1 0.100241 +79.1 17.902967 +89.2 0.086875 +93.1 0.594761 +95.4 0.020048 +96.8 30.560011 +119.3 0.086875 +141.3 0.601443 +145.1 0.086875 +152.9 0.093558 +163.1 0.046779 +170.8 0.053462 +178.8 0.093558 +187.3 0.066827 +199.5 0.093558 +201.4 0.113606 +203.2 0.153702 +228.3 0.040096 +229.1 0.026731 +243.2 1.343224 +259.9 0.026731 +261 100 + +# SampleName = VALERIC ACID +# InChI = InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) +# InChIKey = NQPDZGIKBAWPEJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80355999999654 +# MSLevel = MS2 +# IonizedPrecursorMass = 101 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000101110100001001000001000000100000001000000110101100010000000000000000000000000000 +54 14.814815 +83.6 14.814815 +101.1 100 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -288.1776959999911 +# MSLevel = MS2 +# IonizedPrecursorMass = 425 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +58.8 1.95599 +219.3 1.466993 +365.1 0.488998 +425.5 100 + +# SampleName = 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID +# InChI = InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ +# InChIKey = PCMORTLOPMLEFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.197483999990254 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +41.3 2.762431 +59 39.226519 +64.8 6.353591 +68.7 1.104972 +74.9 3.59116 +77 1.933702 +78.7 1.104972 +93.2 100 +104.1 4.972376 +105.9 0.552486 +121.1 98.342541 +134.2 3.59116 +148.7 7.734807 + +# SampleName = MALONIC ACID +# InChI = InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) +# InChIKey = OFOBLEOULBTSOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +41.1 53.431373 +42.8 1.633987 +57.3 3.267974 +59.1 100 + +# SampleName = VALERIC ACID +# InChI = InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) +# InChIKey = NQPDZGIKBAWPEJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80355999999654 +# MSLevel = MS2 +# IonizedPrecursorMass = 101 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000101110100001001000001000000100000001000000110101100010000000000000000000000000000 +53.9 100 + +# SampleName = VALERIC ACID +# InChI = InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) +# InChIKey = NQPDZGIKBAWPEJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80355999999654 +# MSLevel = MS2 +# IonizedPrecursorMass = 101 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000101110100001001000001000000100000001000000110101100010000000000000000000000000000 +57.8 100 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.58603600000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +59.2 14.246947 +71 7.734057 +73 28.222524 +128.2 0.814111 +128.8 19.945726 +129.9 100 +141.9 5.020353 +157.1 0.542741 +202.3 6.377205 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +58 0.120378 +60.3 0.240757 +71.8 0.103181 +73.9 12.846088 +103.4 2.493551 +104.1 100 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -262.0225240000309 +# MSLevel = MS2 +# IonizedPrecursorMass = 446 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +93.2 2.97619 +96.9 1.488095 +102.4 2.678571 +164.3 1.190476 +165.8 0.892857 +216.9 3.571429 +239.3 1.190476 +269.5 3.27381 +287.4 15.77381 +320.7 2.380952 +353.9 0.595238 +386.4 0.892857 +410.8 0.892857 +428.2 9.52381 +446.5 100 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.342528000004677 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +46.1 4.049844 +63.9 86.292835 +65 35.825545 +71 6.853583 +78.8 38.629283 +92.3 36.448598 +97.9 100 +108.3 2.180685 +156.4 9.345794 + +# SampleName = (-)-Shikimic acid +# InChI = InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 +# InChIKey = JXOHGGNKMLTUBP-HSUXUTPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547420000019656 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011000000000000000001000100000000000011100000001000010000000100000000001001100011000000110010010001010110101000111000000000000000000000000000 +35.3 2.690972 +39 1.649306 +41 2.083333 +43.1 5.815972 +45.1 3.645833 +46.6 0.347222 +49 0.260417 +51.2 0.868056 +52.8 0.607639 +54.2 0.260417 +55.2 2.256944 +57 0.607639 +59.2 100 +65.2 8.333333 +67.3 1.736111 +69 1.041667 +71 2.777778 +75 1.649306 +79.1 5.121528 +80.3 2.777778 +81.3 1.649306 +82.2 2.430556 +90.7 0.260417 +93.3 45.920139 +96.3 0.868056 +97.2 0.868056 +111 0.868056 +139.6 0.260417 + +# SampleName = Sebacate +# InChI = InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) +# InChIKey = CXMXRPHRNRROMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -113.23305600001277 +# MSLevel = MS2 +# IonizedPrecursorMass = 201 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +118.9 0.905563 +125.1 0.075464 +139.3 0.528245 +140.8 0.474342 +155.4 0.043122 +165.1 0.107805 +168 0.118586 +169 0.064683 +183.3 1.369125 +200.9 29.096593 +201.3 100 + +# SampleName = L-(+)-Tartrate +# InChI = InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 +# InChIKey = FEWJPZIEWOKRBE-JCYAYHJZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +34.8 0.155666 +40.8 0.0467 +43 3.860523 +45 0.466999 +46.9 0.171233 +57 1.650062 +59.1 14.352428 +72.9 50.871731 +74.4 2.070361 +74.9 7.627646 +77 0.155666 +84.9 0.358032 +87.3 97.836239 +103.2 24.657534 +104.9 9.604608 +106.2 0.077833 +119.3 0.031133 +121.2 0.389166 +130.9 7.347447 +138.8 0.077833 +147.9 0.062267 +148.9 100 + +# SampleName = Valproate +# InChI = InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) +# InChIKey = NIJJYAXOARWZEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -107.75375200000781 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000001000101100100001001011000000000100000001010000110101100010000000000000000000000000000 +45 4.242424 +59.1 23.636364 +60.3 3.030303 +61.2 10.30303 +142.9 100 + +# SampleName = Valproate +# InChI = InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) +# InChIKey = NIJJYAXOARWZEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -107.75375200000781 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000001000101100100001001011000000000100000001010000110101100010000000000000000000000000000 +44.9 25 +58.9 25 +71.1 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +45.1 0.728477 +59.1 2.18543 +71.9 1.92053 +74 31.523179 +116.2 100 +130.1 2.582781 +132.1 0.397351 +142.1 20.993377 +143.2 10.463576 +157.8 0.728477 +159.1 0.860927 +186.2 0.596026 +203 0.794702 + +# SampleName = Tiglate +# InChI = InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ +# InChIKey = UIERETOOQGIECD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 99 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000000000000100000000010000100101100010000000000000000000000000000 +55.2 24.096386 +59.3 48.192771 +60.1 2.409639 +80.6 10.843373 +98.4 7.228916 +99 100 + +# SampleName = TROPIC ACID +# InChI = InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = JACRWUWPXAESPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100000011000000000000000000100100000000001001000010000001100001010001001110101001111000000000000000000000000000 +59.3 8.48329 +74.7 0.642674 +78.5 0.771208 +90.9 8.997429 +96.8 8.097686 +100.8 2.699229 +103 100 +121.1 1.285347 +121.5 0.514139 +123 1.799486 +135.2 1.413882 +135.4 1.028278 +146.9 0.385604 +148.9 12.85347 +150.2 3.984576 +165 22.107969 + +# SampleName = Ribose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1 +# InChIKey = KTVPXOYAKDPRHY-AIHAYLRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877941999983932 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +46.9 0.189908 +52.7 0.257732 +59.1 3.893109 +61.5 0.122084 +66.7 0.244167 +67.5 0.02713 +70.9 0.352686 +75.3 1.085187 +77.2 0.176343 +78.9 20.862724 +80.2 0.02713 +85.3 0.067824 +89.3 0.637547 +92.8 1.342919 +94.7 0.054259 +97.2 100 +99.1 13.279978 +101.1 0.406945 +103.2 0.122084 +106.6 0.244167 +111.2 0.542594 +113.2 0.691807 +113.5 0.217037 +114.4 0.244167 +115.5 0.284862 +119.1 0.406945 +121.2 1.370049 +123 0.081389 +125.3 0.217037 +134.9 0.257732 +137.3 9.658166 +139.2 19.045035 +143.4 0.122084 +147 6.958763 +151.4 0.244167 +153.2 0.067824 +157.1 0.203473 +165.4 3.459034 +166.9 0.135648 +169 4.042322 +173.1 0.067824 +174.8 0.02713 +193 1.68204 +196.9 0.284862 +210.9 0.176343 +228.1 0.054259 +229.3 10.078676 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -97.6596319999885 +# MSLevel = MS2 +# IonizedPrecursorMass = 378 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +78.7 100 +89.5 75 +92.5 25 +99.1 66.666667 +126.7 66.666667 +131.8 66.666667 +134.6 33.333333 +143.1 75 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -258.39368799995555 +# MSLevel = MS2 +# IonizedPrecursorMass = 580 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +40.9 3.703704 +85.9 7.407407 +87.9 16.666667 +96.9 100 +119.1 9.259259 +124 9.259259 +165.6 16.666667 +202.5 25.925926 +219.2 98.148148 +244.4 12.962963 +259.3 25.925926 +261.1 46.296296 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -75.26604600002429 +# MSLevel = MS2 +# IonizedPrecursorMass = 421 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +59.4 0.208388 +78.7 8.700182 +96.9 8.23131 +100.7 0.104194 +113.5 0.130242 +119 0.286533 +130.8 0.104194 +139.1 2.162021 +141.3 0.104194 +150.9 0.520969 +161.3 0.286533 +168.9 1.01589 +178.9 0.182339 +180.8 0.312581 +199.2 0.859599 +204.9 0.208388 +223 0.573066 +234.7 0.052097 +241.2 23.339411 +251.8 0.052097 +259.3 6.954936 +421.4 100 + +# SampleName = Itaconate +# InChI = InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) +# InChIKey = LVHBHZANLOWSRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +41 100 +44.9 83.333333 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -220.217287999958 +# MSLevel = MS2 +# IonizedPrecursorMass = 453 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +58 10.416667 +59.3 45.833333 +71.2 5.208333 +75.2 4.166667 +79.3 19.791667 +88.7 10.416667 +95.4 10.416667 +97.1 100 +99.8 25 +117.8 20.833333 +118.6 8.333333 +127 9.375 +133.9 3.125 +137.2 5.208333 +148.2 6.25 +161.3 44.791667 +164 4.166667 +181.2 10.416667 +199.3 5.208333 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 131451.39670795464 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +33 0.505051 +36.9 0.294613 +39.8 0.210438 +59.1 2.56734 +67.3 0.378788 +77.1 0.841751 +78 0.210438 +79.1 4.208754 +85.2 0.420875 +90.7 0.3367 +93.3 7.53367 +99.9 0.631313 +104.2 2.39899 +105 3.156566 +105.8 0.505051 +107.5 0.505051 +118 2.39899 +120.2 6.902357 +123 0.294613 +132.2 4.461279 +145 3.829966 +147 100 +162.7 0.3367 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -220.217287999958 +# MSLevel = MS2 +# IonizedPrecursorMass = 453 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +58.8 3.703704 +89.5 4.444444 +95.1 6.666667 +96.9 100 +99.8 14.814815 +118.1 48.148148 +141.5 5.185185 +143.4 4.444444 +148 8.148148 +155.1 4.444444 +158.6 4.444444 +161 27.407407 +167 9.62963 +180.7 2.222222 +204.5 3.703704 +220.6 5.185185 +244.1 5.185185 +268.1 2.222222 +279.4 2.222222 +287.2 20 +288.3 11.111111 +293.3 5.185185 +296.8 2.962963 +306.2 12.592593 +321.7 65.925926 +453.4 44.444444 + +# SampleName = Ribose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1 +# InChIKey = KTVPXOYAKDPRHY-AIHAYLRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877941999983932 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +43.3 0.140281 +45.2 0.160321 +47 1.943888 +55.4 0.541082 +59.2 4.629259 +61.4 0.200401 +71 1.342685 +74.6 0.08016 +79 100 +80.3 0.1002 +89.2 0.140281 +93.2 8.356713 +97.1 46.092184 +99.3 2.324649 +101.1 0.140281 +106 1.162325 +108 0.1002 +111 0.180361 +119.4 0.140281 +121.1 2.284569 +123.2 0.180361 +125.3 0.1002 +129 0.04008 +134.8 0.200401 +137.1 0.320641 +139 0.581162 +147.4 0.180361 + +# SampleName = Taurolithocholic acid +# InChI = InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +# InChIKey = QBYUNVOYXHFVKC-GBURMNQMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -294.56854000005706 +# MSLevel = MS2 +# IonizedPrecursorMass = 482 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +216.3 0.065466 +245.3 0.0982 +264.9 0.040917 +333.1 0.106383 +362.6 0.02455 +370.2 0.12275 +423.3 0.065466 +482.5 100 + +# SampleName = 2,4,5-Trichlorophenoxyacetate +# InChI = InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) +# InChIKey = SMYMJHWAQXWPDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 76.84893999999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +35 2.697495 +45.7 0.128452 +78.8 0.449583 +92.7 0.513809 +94.7 0.32113 +96.9 0.834939 +123 1.156069 +132.6 0.449583 +159 100 +195 66.345536 + +# SampleName = SUCCINIC ACID +# InChI = InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +# InChIKey = KDYFGRWQOYBRFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +72.6 100 + +# SampleName = Sarcosine +# InChI = InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +# InChIKey = FSYKKLYZXJSNPZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000100100000011001000011000001100000000100101111111110010000000000000000000000000000 +41.8 0.098328 +88.2 100 + +# SampleName = UROCANIC ACID +# InChI = InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h8-9H +# InChIKey = LOIYMIARKYCTBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.651432000008754 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001110100010000000000001001000000000000000000001111001000010000010100101000101100101101011011000000000000000000000000000 +40 24 +45.7 20 +66.3 36 +67.3 32 +90.8 12 +93 100 +96.3 16 + +# SampleName = SUBERIC ACID +# InChI = InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +# InChIKey = TYFQFVWCELRYAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -81.93292800001473 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +57.3 33.333333 +59.3 11.111111 +66.7 16.666667 +78.6 16.666667 +81.3 70.37037 +83 100 +109.1 51.851852 +111.1 24.074074 + +# SampleName = Sarcosine +# InChI = InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +# InChIKey = FSYKKLYZXJSNPZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.40246399999603 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000100100000011001000011000001100000000100101111111110010000000000000000000000000000 +88.1 100 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +44.8 0.241546 +70.1 0.966184 +72.1 0.966184 +78.6 0.161031 +116.1 100 + +# SampleName = Valproate +# InChI = InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) +# InChIKey = NIJJYAXOARWZEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -107.75375200000781 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000001000101100100001001011000000000100000001010000110101100010000000000000000000000000000 +70.8 0.556328 +96.8 1.112656 +143.3 100 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -234.74515599997403 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +42 5.096661 +72.9 1.405975 +74 9.13884 +78.9 1.054482 +82.2 11.247803 +84.3 1.581722 +93.1 8.787346 +96.2 1.054482 +97.7 0.527241 +106.1 3.690685 +107 2.108963 +112 11.42355 +119 36.379613 +125.7 2.987698 +126.1 2.987698 +129.1 100 +130.4 0.702988 +134 11.072056 +135.8 11.072056 +139.2 6.678383 +140.2 1.054482 +142.5 0.702988 +143.1 6.502636 +145.4 0.878735 +162.1 0.702988 +163 24.253076 +168.9 1.054482 +180.4 28.471002 +181.9 2.811951 +186 1.230228 +186.4 1.230228 +195.4 10.369069 +197 7.732865 +199.4 2.811951 +208.1 1.757469 +224.5 4.56942 +225.2 5.799649 +234.5 0.702988 +242.4 8.963093 +242.9 1.757469 +249.3 13.356766 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.388084000012896 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +80.1 100 +80.9 0.892857 +106.9 5.357143 +108.1 30 +172.2 67.678571 + +# SampleName = METHYLMALONIC ACID +# InChI = InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) +# InChIKey = ZIYVHBGGAOATLY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332671999990225 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010000000000000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +59.1 0.146104 +73 77.142857 +81.5 0.113636 +89 0.227273 +116.2 0.178571 +116.9 100 + +# SampleName = Valproate +# InChI = InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) +# InChIKey = NIJJYAXOARWZEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -107.75375200000781 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000001000101100100001001011000000000100000001010000110101100010000000000000000000000000000 +143.2 100 + +# SampleName = Xanthurenic acid +# InChI = InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) +# InChIKey = FBZONXHGGPHHIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.231703999987758 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110010001000000010000000101011100010000010110011110001010101101011111000000000000000000000000000 +45.9 0.201088 +50.1 0.095974 +59.1 1.791509 +60.1 2.326219 +60.7 0.045702 +62.7 0.041132 +64 0.201088 +77.4 0.219368 +78.2 1.169965 +80 0.662675 +87.2 0.022851 +88.3 0.123395 +89.2 0.082263 +92.9 0.100544 +93.5 0.027421 +95.3 0.027421 +97.2 0.027421 +99 0.018281 +100.2 0.031991 +103.9 0.022851 +115.1 0.635254 +116.1 0.274211 +126 0.118825 +132.1 0.059412 +143.2 0.626114 +144.2 100 +146.1 0.036561 +151.9 0.013711 +158.3 0.054842 +160.2 15.447192 +171.2 1.119693 +172.6 0.127965 +204.2 2.399342 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.09268999998494 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +59.1 0.348051 +79 100 +92.7 0.06961 +97 27.138027 + +# SampleName = 1-METHYLHYDANTOIN +# InChI = InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) +# InChIKey = RHYBFKMFHLPQPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.65143199999454 +# MSLevel = MS2 +# IonizedPrecursorMass = 113 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000001011100010110010011011100100010100011100101011110001100001000011100110000101001111111110011000000000000000000000000000 +42.2 100 + +# SampleName = Xanthurenic acid +# InChI = InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) +# InChIKey = FBZONXHGGPHHIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.231703999987758 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110010001000000010000000101011100010000010110011110001010101101011111000000000000000000000000000 +40 1.053596 +41.3 2.336235 +45.8 0.641319 +56.9 0.549702 +59.1 21.713239 +60.1 10.077874 +66.1 7.466789 +68.2 0.366468 +78 0.595511 +78.7 0.091617 +89.2 0.274851 +90.1 3.664682 +91 3.939533 +91.8 0.412277 +102.2 10.077874 +103.9 0.503894 +104.7 0.32066 +113.9 0.824553 +114.9 1.694915 +116.2 17.819514 +117.2 0.91617 +118.1 1.282639 +130.8 7.42098 +131.9 0.687128 +141.9 0.412277 +142.5 0.687128 +144.2 100 +159 2.977554 + +# SampleName = 1-METHYLHYDANTOIN +# InChI = InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) +# InChIKey = RHYBFKMFHLPQPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.65143199999454 +# MSLevel = MS2 +# IonizedPrecursorMass = 113 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000001011100010110010011011100100010100011100101011110001100001000011100110000101001111111110011000000000000000000000000000 +42.3 100 + +# SampleName = N-Methylalanine +# InChI = InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H +# InChIKey = GDFAOVXKHJXLEI-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252799999505 +# MSLevel = MS2 +# IonizedPrecursorMass = 102 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +41.8 0.468019 +56 4.056162 +58.4 0.936037 +71.7 1.092044 +84.2 0.468019 +102 100 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.388083999984474 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +59.9 0.152207 +64.9 0.304414 +74.7 0.182648 +78.7 0.304414 +80.1 100 +81.3 0.395738 +93.6 0.091324 +95.4 0.182648 +124.1 0.273973 + +# SampleName = Myristoleate +# InChI = InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5- +# InChIKey = YWWVWXASSLXJHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -186.0040720000029 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010000000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +45.3 0.248139 +59 1.501894 +69 0.07836 +70.8 0.11754 +80.6 0.09142 +82.6 0.130599 +83.3 0.169779 +93 0.10448 +94.9 0.274259 +96.8 0.235079 +107.7 0.07836 +108.4 0.0653 +110.1 0.143659 +111.5 0.300379 +112.8 0.03918 +123 0.10448 +124.8 0.0653 +127.2 0.182839 +137.1 0.679117 +140.7 0.05224 +143.1 0.705237 +149.1 0.274259 +153.2 0.0653 +154.4 0.0653 +162.7 0.07836 +165.2 0.130599 +171.1 0.365678 +179.6 0.09142 +181.1 0.07836 +182.4 0.05224 +188.9 0.05224 +207.5 0.496278 +225.3 100 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +39.2 4.580153 +41.3 22.900763 +43 3.816794 +56.3 9.414758 +57.1 1.526718 +65.1 24.681934 +67.2 100 +68.2 2.798982 +69.2 4.071247 +84.3 37.40458 + +# SampleName = 4-Methyl-2-oxopentanoate +# InChI = InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) +# InChIKey = BKAJNAXTPSGJCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000001000000000000000000000100100000001001000001000100100000010010010110101100010000000000000000000000000000 +41.3 83.333333 +56.9 100 + +# SampleName = Methyl sulfate +# InChI = InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4) +# InChIKey = JZMJDSHXVKJFKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 24.24639200000911 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100000101000100000000000000100001000000001000100000100000000000101000100000100110000010100000000101100010000000000000000000000000000 +31 0.126969 +32 0.017314 +42.1 0.057713 +45 0.08657 +45.8 0.138512 +59.1 1.615975 +59.9 0.288567 +61 2.043054 +63.7 0.028857 +75.3 0.271253 +80.1 100 +81.1 5.64437 +92.8 0.051942 +94.5 0.040399 +96.1 23.662492 +96.8 0.444393 +110.2 0.103884 +111.1 23.639407 + +# SampleName = 3-Amino-1,2,4-triazole +# InChI = InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2 +# InChIKey = KLSJWNVTNUYHDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.87212799999463 +# MSLevel = MS2 +# IonizedPrecursorMass = 85 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100000000000010001000001010110011000000000101000000000100000000000001110100000010101010000101000101100001010011001000000000000000000000000000 +43 0.862185 +56.1 0.067358 +57.4 2.923346 +58.1 1.360636 +85.1 100 + +# SampleName = 3-Amino-1,2-propanediol +# InChI = InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2 +# InChIKey = KQIGMPWTAHJUMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 92 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000001000010100100010000100100000000010001000011000001100000000100111011111010010000000000000000000000000000 +30.4 10.702341 +44.1 65.217391 +45.1 6.354515 +56 100 +57 12.040134 +74.2 25.083612 +91.7 7.023411 + +# SampleName = 6-Methylmercaptopurine +# InChI = InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +# InChIKey = UIJIQXGRFSPYQW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.041191999998546 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000000000010000110000000001010111010000100001001010010001000000100000001110010000000000010000101000101100001000111101000000000000000000000000000 +34.8 0.054506 +37.2 0.010382 +40.9 0.015573 +58.3 0.036337 +59.2 0.106416 +64.2 0.041528 +65.2 0.09863 +65.7 0.025955 +66.2 0.031146 +67.4 0.036337 +67.8 0.020764 +73.1 0.010382 +75 0.020764 +78.8 0.012978 +82.2 0.243978 +85.2 0.298484 +89.9 0.106416 +91 0.851329 +91.8 0.703385 +92.9 0.007787 +95.9 0.124585 +97.8 0.020764 +105 0.018169 +106.3 0.09863 +109 0.347799 +116.6 0.45162 +117 6.265573 +118 1.518376 +118.9 10.60787 +121.7 0.018169 +123.2 2.891404 +132 0.700789 +132.4 0.085652 +134.3 0.015573 +148.9 0.350395 +150.1 100 +163.5 0.018169 +165.1 8.840324 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446399999082 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +45.2 5.882353 +65.1 13.72549 +67 73.039216 +77.3 25.490196 +86.6 0.980392 +92.1 8.333333 +94.1 100 +121.2 63.235294 + +# SampleName = 3-Amino-1,2-propanediol +# InChI = InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2 +# InChIKey = KQIGMPWTAHJUMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 92 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000001000010100100010000100100000000010001000011000001100000000100111011111010010000000000000000000000000000 +16.4 0.021465 +44 0.064395 +44.3 0.016099 +56.1 0.541991 +56.9 0.021465 +60 0.187819 +74 10.716394 +75.1 0.821036 +91.9 100 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +41 0.335356 +42.3 0.191632 +45.2 0.079847 +55.3 0.079847 +56.1 0.335356 +57.2 0.574896 +65.1 0.926222 +67.1 25.135739 +69 0.383264 +69.9 0.351325 +84.2 100 +85.2 0.191632 +95.2 1.181731 +102.7 0.063877 +112.9 0.399233 +130 0.606835 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -85.82843200002799 +# MSLevel = MS2 +# IonizedPrecursorMass = 292 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +35 0.053522 +41.8 0.026761 +42.2 0.041628 +58.1 0.020814 +58.4 0.032708 +66.2 0.09515 +67.5 2.545271 +68 100 +74.1 0.133805 +80 0.020814 +82.9 0.005947 +87.4 0.115964 +94.7 0.047575 +95.1 0.303292 +96.1 0.026761 +101 0.110018 +110.9 0.877167 +124.3 0.041628 +126.1 0.053522 +127 7.005441 +131.2 0.202194 +134.3 0.035681 +144.7 0.00892 +145.9 0.026761 +152.1 2.762332 +153.3 0.092177 +163.8 0.00892 +178.3 0.175433 +210.5 0.017841 +211.4 0.309239 +247.5 0.041628 + +# SampleName = TEREPHTHALIC ACID +# InChI = InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) +# InChIKey = KKEYFWRCBNTPAC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110001010001000100101001111000000000000000000000000000 +44.6 4.878049 +59.2 26.829268 +74.7 100 +79.3 60.97561 + +# SampleName = a-Aminoisobutyrate +# InChI = InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +# InChIKey = FUOOLUPWFVMBKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +45.1 0.474834 +58.3 100 +59.1 2.991453 +69 0.759734 +86.3 1.377018 +87.2 2.089269 +104.3 2.991453 + +# SampleName = UROCANIC ACID +# InChI = InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h8-9H +# InChIKey = LOIYMIARKYCTBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.651432000008754 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001110100010000000000001001000000000000000000001111001000010000010100101000101100101101011011000000000000000000000000000 +39 10.416667 +46 47.916667 +64.9 25 +66.3 22.916667 +79.2 6.25 +90.9 14.583333 +93.2 100 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +57.3 0.045355 +67.1 2.585229 +68.9 0.158742 +71.1 0.234334 +80.7 0.037796 +82 0.037796 +84.2 100 +85.1 0.083151 +94.7 0.143624 +95.1 0.876861 +97 0.037796 +101.9 0.037796 +112.3 0.18142 +113.3 1.285056 +115.3 0.030237 +130.4 3.855167 + +# SampleName = a-Aminoisobutyrate +# InChI = InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +# InChIKey = FUOOLUPWFVMBKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +38.9 18.75 +43 33.333333 +44.7 18.75 +58.2 100 + +# SampleName = N-Acetylputrescine +# InChI = InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) +# InChIKey = KLZGKIDSEJWEDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110000000100010001011100011110010001001010000001100100001100101011110110010000000000000000000000000000 +41 0.029267 +42.6 0.006968 +54.8 0.011149 +59.2 0.245282 +60 0.018117 +67.9 0.002787 +71.5 0.052959 +72.1 3.495276 +74 0.033448 +77.1 0.064108 +80.9 0.277336 +85.1 0.064108 +89.3 0.025086 +89.5 0.006968 +95.8 0.011149 +97.2 0.008362 +99 0.568609 +100 0.048778 +113 0.341444 +114 42.757198 +131 100 + +# SampleName = 5-Aminolevulinate +# InChI = InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) +# InChIKey = ZGXJTSGNIOSYLO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100010000100010000000100000100011001001011000101100000011100111111111010010000000000000000000000000000 +38.9 1.730769 +41.2 13.269231 +43.2 5.192308 +44.4 3.461538 +44.8 6.730769 +53.2 21.923077 +55.2 100 +56 4.038462 +56.5 0.961538 +58.4 1.538462 +59.1 5.384615 +59.8 5.192308 +68.1 30.576923 +69 10.384615 +72 6.538462 +73 9.038462 +73.2 4.038462 +78 4.038462 +79.4 0.384615 +85.8 6.346154 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +66.8 0.042328 +76.2 0.10582 +80.2 0.091711 +81 0.162257 +84.1 38.970018 +94.9 0.070547 +98.3 0.042328 +112.1 0.10582 +113.2 3.823633 +130.1 100 +136.5 0.042328 + +# SampleName = a-Aminoisobutyrate +# InChI = InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +# InChIKey = FUOOLUPWFVMBKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +38.9 3.773585 +41 15.09434 +43.3 9.056604 +45.1 12.075472 +58.3 100 +59.1 18.490566 + +# SampleName = UROCANIC ACID +# InChI = InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h8-9H +# InChIKey = LOIYMIARKYCTBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.651432000008754 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001110100010000000000001001000000000000000000001111001000010000010100101000101100101101011011000000000000000000000000000 +58.9 0.420489 +78.3 0.152905 +93.2 12.308869 +118.8 1.567278 +137 100 + +# SampleName = N-Acetylputrescine +# InChI = InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) +# InChIKey = KLZGKIDSEJWEDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110000000100010001011100011110010001001010000001100100001100101011110110010000000000000000000000000000 +29 1.62963 +30.1 9.185185 +39 2.37037 +40.8 1.185185 +42.4 1.925926 +43.2 60.888889 +44.2 7.703704 +53.1 1.333333 +55.2 16.740741 +60.2 2.666667 +68.3 0.592593 +70.4 0.444444 +72.1 100 +76.6 1.333333 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +50.1 1.318601 +59 0.036721 +64.3 0.106823 +68.2 0.040059 +69.1 0.610896 +70.9 0.070103 +72 0.046735 +72.9 0.160235 +74.2 0.070103 +75.8 0.013353 +78.1 0.290426 +78.9 0.47069 +81.7 0.040059 +82 0.200294 +84.2 0.040059 +84.6 0.023368 +86.2 0.033382 +86.8 0.053412 +89.9 0.030044 +96.2 1.195086 +97.2 1.939511 +100.2 0.273735 +114.2 27.310055 +115.3 11.887435 +132.1 100 +133.3 0.020029 + +# SampleName = Taurolithocholic acid +# InChI = InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +# InChIKey = QBYUNVOYXHFVKC-GBURMNQMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -294.56854000005706 +# MSLevel = MS2 +# IonizedPrecursorMass = 482 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +78.7 0.168327 +79.6 0.084163 +80.3 0.042082 +92.6 0.042082 +97.3 0.280544 +107.2 0.322626 +124.3 0.60317 +130.7 0.042082 +136.5 0.056109 +189.4 0.042082 +416.7 0.084163 +418.6 0.084163 +481.7 0.799551 +482.6 100 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +14.4 4.467354 +38.9 10.996564 +41.1 35.051546 +43.1 23.024055 +45.1 100 +68.2 3.436426 +69.2 20.962199 +72.8 1.37457 +87.3 2.749141 + +# SampleName = Myristoleate +# InChI = InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5- +# InChIKey = YWWVWXASSLXJHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -186.0040720000029 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010000000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +44.1 10.465116 +44.4 8.139535 +54 3.488372 +57.3 3.488372 +59.2 100 +66.6 3.488372 +68.8 3.488372 +81 17.44186 +108.4 12.790698 +110.1 10.465116 +142.9 3.488372 +225.2 33.72093 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +73.8 100 + +# SampleName = Mannose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6u/m1/s1/f/h11-12H +# InChIKey = NBSCHQHZLSJFNQ-QTVWNMPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.1 1.558536 +70.7 0.21747 +73.3 0.65241 +79.1 87.133019 +96.9 100 +134.1 0.14498 +138.9 2.790866 +151.4 0.14498 + +# SampleName = Tartronate +# InChI = InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) +# InChIKey = ROBFUDYVXSDBQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4027720000058252 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +28.9 3.2 +36.9 2.4 +42.3 5.6 +57 8 +59.3 100 +79.8 25.6 +96.1 22.4 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 131451.39670795464 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +36.9 0.091685 +57 0.035263 +59.1 0.500741 +60.9 0.021158 +82.9 0.063474 +86.9 0.380845 +88.4 0.021158 +92.9 0.049369 +95.3 0.155159 +99.2 0.070527 +108.7 0.042316 +110.9 0.18337 +112.3 0.197475 +119.8 0.155159 +121.6 0.021158 +126.7 0.028211 +128.7 0.014105 +131.9 0.18337 +137.4 0.112843 +144.6 0.063474 +145.4 0.084632 +147.1 100 +148.8 0.021158 +162.8 0.028211 +171.3 0.832217 +177.5 0.021158 +179 0.021158 +199.3 0.056421 +233 0.39495 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446399999082 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +39.3 4.545455 +43.1 2.727273 +65.1 100 +69 21.515152 +70 22.424242 +77.1 1.515152 +92.1 7.575758 + +# SampleName = Methyl sulfate +# InChI = InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4) +# InChIKey = JZMJDSHXVKJFKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 24.24639200000911 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100000101000100000000000000100001000000001000100000100000000000101000100000100110000010100000000101100010000000000000000000000000000 +31.5 0.198076 +45.8 0.235805 +59.2 0.60366 +60.8 0.150915 +61.2 0.377287 +64.1 0.207508 +79.2 0.292398 +80.1 100 +81.1 2.197699 +95.2 0.179211 +96.1 24.599132 +97 0.782871 +111.2 2.122241 + +# SampleName = D-Ala +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 +# InChIKey = QNAYBMKLOCPYGJ-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +44.1 100 + +# SampleName = L-ALANINE +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = QNAYBMKLOCPYGJ-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +44 100 +45.8 1.152074 +54.8 0.691244 +72.1 5.760369 +72.8 2.995392 +78 2.073733 +87.5 0.921659 +89.9 7.373272 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +56.1 4.694836 +73.7 100 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.76811599999132 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +49.5 0.236183 +55.4 0.472367 +69 2.031176 +73 2.503543 +73.9 4.109589 +80.6 0.330657 +83.1 19.272556 +87 23.807274 +88.1 3.353803 +100.1 1.13368 +101.1 11.147851 +114.8 0.614077 +116.2 21.492678 +133.1 100 + +# SampleName = Mucate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- +# InChIKey = DSLZVSRJTYRBFB-DUHBMQHGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.291280000000143 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +44.7 6.097561 +54.8 24.390244 +57.1 18.292683 +59.2 46.341463 +70.7 100 +72.7 19.512195 +84.8 15.853659 +88.8 8.536585 + +# SampleName = L-(+)-Tartrate +# InChI = InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 +# InChIKey = FEWJPZIEWOKRBE-JCYAYHJZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +35 0.040145 +59 0.177001 +73 0.169702 +87.3 1.001788 +103 0.859458 +105.3 0.087588 +111.4 0.018248 +130.9 0.556549 +148.2 0.158753 +148.9 100 + +# SampleName = L-ALANINE +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = QNAYBMKLOCPYGJ-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +19.3 0.376648 +36 22.504708 +40.2 0.282486 +44 11.911488 +52.9 0.659134 +54.2 0.282486 +58.5 0.517891 +62.1 0.988701 +71.7 0.47081 +73.8 0.329567 +90 100 + +# SampleName = N-Methylglutamate +# InChI = InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 +# InChIKey = XLBVNMSMFQMKEY-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.5318319999858 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001101010000000010001001100010100011001000011000100110000011100100111111110010000000000000000000000000000 +44.1 19.230769 +56.9 11.538462 +59.1 46.153846 +70.8 19.230769 +88.1 19.230769 +116.2 100 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.78370399999676 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +28.6 5.208333 +43.2 58.333333 +69.9 57.291667 +72.1 15.625 +73.9 100 +77.1 6.25 +79.2 7.291667 +87.9 15.625 +89.7 20.833333 +161.7 9.375 + +# SampleName = ORTHO TOLUIC ACID +# InChI = InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) +# InChIKey = ZWLPBLYKEWSWPD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349600001173 +# MSLevel = MS2 +# IonizedPrecursorMass = 135 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001001000000000000100001000001000100101101111000000000000000000000000000 +91 100 +93 4.137931 +94.5 3.448276 +106.3 3.448276 +107 6.896552 +135.1 4.827586 + +# SampleName = L-ALANINE +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = QNAYBMKLOCPYGJ-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +19.2 1.234568 +44.1 100 +45.2 0.823045 +71.5 1.234568 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.76811599999132 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +41 2.643172 +43 22.907489 +43.9 23.788546 +46.2 10.132159 +52.7 1.321586 +60.1 6.60793 +70.1 30.396476 +74 100 +117.9 1.762115 +154.7 1.762115 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.76811599999132 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +37.3 0.404313 +43.1 2.021563 +44 4.58221 +44.9 0.74124 +46 2.897574 +52.8 0.269542 +60 1.145553 +70.2 14.083558 +71 0.539084 +73.9 100 +78.7 0.134771 +87.2 3.84097 +88.1 3.975741 +98 0.876011 +99 1.010782 +116.1 1.617251 + +# SampleName = Mucate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- +# InChIKey = DSLZVSRJTYRBFB-DUHBMQHGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.291280000000143 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +59.1 1.297097 +85.2 1.050031 +93.1 0.432366 +126.8 4.941322 +129.5 0.308833 +132.7 0.1853 +148.8 1.914762 +154.8 0.1853 +173.2 0.555899 +191.5 3.150093 +209.3 100 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.78370399999676 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +43 100 +58.2 11.428571 +70.7 8.571429 +74.1 22.857143 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.78370399999676 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +42.9 2.300538 +46.2 1.811062 +56.7 0.978953 +58.8 0.146843 +60.2 0.146843 +61.7 0.342633 +69.9 14.145864 +71.2 2.545277 +72 2.838962 +73 0.244738 +74.1 100 +75.2 2.006853 +81 0.978953 +84.8 0.83211 +88.1 45.521292 +88.6 1.419481 +98.9 13.166911 +100 0.244738 +101.9 2.643172 +104.7 0.489476 +115.9 4.013705 +116.9 3.524229 +133.8 1.957905 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.2571879999773 +# MSLevel = MS2 +# IonizedPrecursorMass = 310 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +73.9 1.438849 +88.1 20.143885 +104.1 1.438849 +121 5.035971 +127.9 2.158273 +152.1 5.755396 +154.3 0.719424 +169.7 2.877698 +177.8 1.798561 +185.4 1.798561 +199.2 6.834532 +206.2 8.273381 +211.1 3.597122 +212.2 8.992806 +220.6 1.438849 +228 2.877698 +234.3 7.194245 +250.2 15.107914 +261.1 32.374101 +274.7 15.467626 +275.4 5.755396 +278.5 24.820144 +292.2 19.42446 +293.4 39.928058 +310.5 100 + +# SampleName = S-Adenosylmethionine +# InChI = InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -151.79125609074617 +# MSLevel = MS2 +# IonizedPrecursorMass = 400 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +141.9 3.211009 +194.1 0.688073 +250.2 7.33945 +264.4 1.376147 +279.4 2.752294 +280.6 8.944954 +298.1 1.834862 +303.9 0.917431 +337.3 2.752294 +339.3 5.504587 +382.4 1.376147 +399.4 100 + +# SampleName = 1-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) +# InChIKey = SATCOUWSAZBIJO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.869224000024815 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001011110010100000001001010010001000000100000011110000000010101010000101000101100001010111101000000000000000000000000000 +40.4 3.636364 +63.9 55.454545 +65.6 50 +66.1 98.181818 +68 6.363636 +78.9 27.272727 +82.3 33.636364 +90.1 95.454545 +91.4 4.545455 +92.1 12.727273 +105.1 6.363636 +106.5 100 +107.2 30 +117 46.363636 +132.3 85.454545 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.2571879999773 +# MSLevel = MS2 +# IonizedPrecursorMass = 310 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +73.6 4.477612 +73.9 15.671642 +88.1 22.38806 +98.8 4.477612 +101.1 29.104478 +102.7 2.985075 +106 22.38806 +111.9 8.208955 +116.8 6.716418 +120.3 6.716418 +120.8 14.925373 +123.1 5.223881 +135.3 2.238806 +148.9 4.477612 +152 14.925373 +153.6 1.492537 +154.9 2.985075 +163.3 5.970149 +166.2 7.462687 +167.3 26.865672 +175.4 5.970149 +178.3 5.223881 +179.2 14.925373 +186.2 4.477612 +196.9 6.716418 +197.5 20.149254 +199 10.447761 +200.3 3.731343 +211.2 8.955224 +212 8.955224 +214 12.686567 +215.1 13.432836 +232.3 11.19403 +233.3 2.985075 +234.3 15.671642 +238 2.985075 +250 8.955224 +251.8 2.238806 +256.4 14.179104 +261.2 100 +274.5 95.522388 +275.7 4.477612 +292.5 15.671642 +293.5 41.791045 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.58603600000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +41.7 0.121902 +59.1 3.18976 +71.3 3.514831 +73 12.718407 +116 0.325071 +129 26.391711 +130.2 28.606258 +141.9 2.112962 +144.6 0.345388 +159.2 0.081268 +183.9 0.203169 +185.2 0.772044 +202.2 100 + +# SampleName = 1-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) +# InChIKey = SATCOUWSAZBIJO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.869224000024815 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001011110010100000001001010010001000000100000011110000000010101010000101000101100001010111101000000000000000000000000000 +26 1.271186 +41.1 1.483051 +64.8 5.720339 +65.3 13.347458 +66.2 11.864407 +77.9 1.271186 +78.8 9.322034 +79.2 4.449153 +82 41.737288 +90.1 9.745763 +91.8 2.754237 +92.4 2.966102 +104.8 7.627119 +106.1 72.245763 +107.1 68.220339 +117 27.966102 +119 2.754237 +131 20.762712 +132.1 100 +133.2 30.720339 +145.9 1.483051 + +# SampleName = N-Acetylglutamate +# InChI = InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H +# InChIKey = RFMMMVDNIPUKGG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.99845199999777 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001110010000000010001011100001100011001000011000100110000011100100111111110010000000000000000000000000000 +56.3 26.884422 +67.3 2.261307 +84.1 100 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.2571879999773 +# MSLevel = MS2 +# IonizedPrecursorMass = 310 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +60 9.90099 +74 29.70297 +80.9 5.940594 +84 13.861386 +91.8 9.90099 +94 4.950495 +97.6 3.960396 +100.3 3.960396 +101.2 37.623762 +103.3 9.90099 +105 7.920792 +105.9 55.445545 +108 15.841584 +108.9 9.90099 +112.4 17.821782 +121 100 +123.5 3.960396 +125.3 8.910891 +130 19.80198 +133.8 6.930693 +135.3 6.930693 +136.3 24.752475 +137.2 7.920792 +138.3 8.910891 +140.2 10.891089 +142.5 2.970297 +148.8 6.930693 +149.9 7.920792 +151.2 18.811881 +152.3 12.871287 +153.7 10.891089 +155.3 8.910891 +156.2 29.70297 +156.8 5.940594 +166.4 10.891089 +167.4 27.722772 +167.8 2.970297 +172.1 10.891089 +179 34.653465 +185.7 4.950495 +196.5 16.831683 +197.1 40.594059 +200.3 11.881188 +214.4 23.762376 +232.1 10.891089 +248.5 1.980198 +261.1 92.079208 + +# SampleName = 4-Aminoindole +# InChI = InChI=1S/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2 +# InChIKey = LUNUNJFSHKSXGQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000010011000000000001000010001000000000000000110010000010101010000101000101100001010011101000000000000000000000000000 +35.1 0.297685 +49.5 0.03349 +55.3 0.048374 +64.6 0.007442 +69.1 0.085585 +69.8 0.007442 +73.3 0.360944 +74 0.111632 +79.1 0.026047 +83.3 1.365632 +86.8 0.014884 +87.3 0.026047 +88.1 0.081864 +97.7 0.014884 +101.2 0.141401 +106.1 0.41676 +114.9 0.044653 +116.2 3.460594 +117 0.130237 +131.1 0.022326 +132.3 0.241869 +133.1 100 +134 0.152564 +151.2 0.052095 + +# SampleName = N-Acetylglutamate +# InChI = InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H +# InChIKey = RFMMMVDNIPUKGG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.99845199999777 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001110010000000010001011100001100011001000011000100110000011100100111111110010000000000000000000000000000 +84.3 0.630828 +98.8 0.191991 +99.8 0.219419 +102.1 0.71311 +107.3 0.054855 +110 0.164564 +112.9 0.356555 +120.1 0.109709 +126.3 0.137137 +127.2 0.164564 +130.2 35.545804 +137 0.274273 +140.8 0.082282 +144 2.687877 +144.5 0.191991 +148.2 6.472847 +155.3 1.53593 +162 0.082282 +172.2 35.820077 +173.2 6.116292 +176 0.054855 +190.3 100 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +41 0.248491 +42.9 6.531771 +44 0.425985 +44.4 0.124246 +53.3 0.266241 +55.2 0.443734 +56.1 0.177494 +60.2 0.550231 +68.2 1.863685 +69.2 0.212993 +70.1 100 +71 3.549876 +74 1.70394 +77.2 0.195243 +78.7 0.106496 +80.3 0.230742 +85.8 0.088747 +88.1 0.266241 +97.1 0.816471 +98.1 0.266241 +98.4 0.035499 +101.4 0.053248 +114.7 0.088747 + +# SampleName = 3,3',5-Triiodothyronine +# InChI = InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +# InChIKey = AUYYCJSJGJYCDS-LBPRGKRZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 217.2241360000271 +# MSLevel = MS2 +# IonizedPrecursorMass = 650 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011011100010010000110011110101110111111011111000000000000000000000000000 +126.7 1.666667 +127.1 0.770609 +190.9 0.197133 +214.8 0.107527 +350.7 0.053763 +448.7 0.179211 +470.3 0.860215 +478.2 1.182796 +479.1 0.286738 +505.8 0.143369 +521.5 0.107527 +523.4 1.666667 +577 0.376344 +588.5 0.071685 +590.5 0.125448 +633.1 6.594982 +650.2 100 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.2571879999773 +# MSLevel = MS2 +# IonizedPrecursorMass = 310 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +43.3 5.063291 +44.7 7.594937 +60.1 16.455696 +60.9 2.531646 +62.9 5.063291 +68.9 11.392405 +73.9 21.518987 +79.4 10.126582 +80.9 17.721519 +83.3 5.063291 +83.9 29.113924 +86.9 2.531646 +92.1 31.64557 +95.8 12.658228 +96.7 6.329114 +101.1 25.316456 +103.3 3.797468 +104.1 25.316456 +105.3 22.78481 +106.1 53.164557 +107.9 50.632911 +110 12.658228 +112 11.392405 +120.2 22.78481 +120.9 100 +123.4 10.126582 +125.2 15.189873 +130.5 5.063291 +135.3 8.860759 +137 11.392405 +138.1 7.594937 +150.3 5.063291 +152.3 6.329114 +155.8 7.594937 +166.2 3.797468 +178.3 6.329114 +261 40.506329 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -284.3977799999493 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +95.1 0.075313 +124.2 0.06025 +132.4 0.045188 +158 0.150625 +258.9 0.1205 +514.6 100 + +# SampleName = 5-Aminoindole +# InChI = InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2 +# InChIKey = ZCBIFHNDZBSCEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000011000000000001000010001000000000000000110010000010101010000101000101100001010011101000000000000000000000000000 +35.1 10.555556 +40.4 1.666667 +45.3 2.222222 +68.7 2.777778 +69.7 29.444444 +70.9 5 +73 25.555556 +74 28.888889 +74.3 2.222222 +75.2 1.666667 +84.2 8.333333 +88.1 60 +97.7 7.777778 +106.2 18.333333 +116.1 100 +133.2 95 +134.1 2.222222 + +# SampleName = N-Acetylglutamate +# InChI = InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H +# InChIKey = RFMMMVDNIPUKGG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.99845199999777 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001110010000000010001011100001100011001000011000100110000011100100111111110010000000000000000000000000000 +41.1 0.597729 +43.2 3.466826 +56.3 4.60251 +67.3 0.597729 +80.7 0.537956 +84.2 100 +85 2.032277 +90.8 0.298864 +94.8 0.41841 +97.9 0.179319 +102.1 2.630006 +130.1 2.032277 + +# SampleName = 4-Aminoindole +# InChI = InChI=1S/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2 +# InChIKey = LUNUNJFSHKSXGQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000010011000000000001000010001000000000000000110010000010101010000101000101100001010011101000000000000000000000000000 +39.3 0.251414 +44.9 0.219987 +53.8 0.282841 +63 8.328096 +65.2 2.576996 +66.1 1.571339 +67.1 4.745443 +70 0.314268 +73.1 0.188561 +76 0.251414 +77.1 24.355751 +78 5.185418 +79.1 21.841609 +80 3.614079 +88.1 0.628536 +89 100 +90.1 11.879321 +91.1 0.722816 +91.9 0.565682 +93.1 5.405405 +95 2.137021 +95.9 0.408548 +104.3 5.185418 +104.9 5.059711 +106.2 50.282841 +114.2 0.219987 +116.2 37.994972 +117 19.484601 +131 6.851037 +132 13.733501 +133.3 1.288498 +134.1 2.105594 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.31902600001695 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +120.8 0.045015 +138.3 0.180059 +147 0.202566 +212.1 0.292595 +234.1 0.607698 +248.4 0.202566 +252.1 1.057844 +253.1 2.903444 +298.5 0.225073 +327.4 0.450146 +428.4 0.112537 +431.4 0.135044 +447.4 1.800585 +464.6 100 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.58603600000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +42 4.932735 +59.1 33.183857 +70.7 5.829596 +72.9 11.210762 +115.8 6.726457 +128 5.829596 +130 100 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +45.9 0.015186 +69.9 0.110641 +70.4 0.017355 +73.8 0.043389 +76.9 0.015186 +77.8 0.080269 +79.3 0.082438 +83.1 0.134505 +87.9 0.058575 +92.9 0.030372 +95.9 0.015186 +97.1 0.03688 +97.8 0.023864 +98.8 0.017355 +100.1 0.030372 +101.4 0.006508 +111.3 0.03688 +112.1 0.34494 +114.2 0.564053 +115.3 9.912138 +116.3 0.360126 +117.2 0.008678 +118.5 0.006508 +121.2 0.028203 +122.3 0.188741 +124.8 0.019525 +125.7 0.013017 +128.8 0.052066 +130.2 0.065083 +133 0.19091 +139.2 1.381929 +140.1 0.086777 +143.1 0.284196 +146.6 0.015186 +157.2 18.301334 +158.2 4.579672 +175.1 100 + +# SampleName = 3-AMINOPROPIONITRILE +# InChI = InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 +# InChIKey = AGSPXMVUFBBBMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 71 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000010101000000000000000100010000001100000100010000000000000001000100001100101011010010000000000000000000000000000000 +29.9 20 +42.3 33.333333 +54 100 +70.7 42.222222 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.91029599999138 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +69.8 0.443951 +71.2 0.443951 +74.2 0.99889 +88.1 8.990011 +88.7 0.832408 +98 0.277469 +105 0.99889 +112 0.610433 +113 0.887902 +115.3 4.883463 +116.3 12.597114 +121 0.388457 +131 1.942286 +132.7 1.220866 +133 11.154273 +134.3 1.498335 +140.3 0.332963 +142.6 0.277469 +144.1 0.277469 +148.3 0.277469 +153.1 0.499445 +157.3 1.165372 +158.1 14.483907 +159.1 7.713651 +165.3 0.388457 +170.3 0.554939 +171.2 1.220866 +174.9 0.388457 +176.1 11.265261 +201.5 0.166482 +204.1 0.943396 +210.3 0.499445 +211.3 0.443951 +215.2 0.554939 +228.1 5.660377 +231.5 1.054384 +246.2 3.662597 +273.6 9.766926 +274.3 1.942286 +291.5 100 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 131451.39670795464 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +37.2 0.062936 +58.9 0.19849 +94.6 0.062936 +126.5 0.009682 +141.3 0.125871 +144.9 0.033888 +147.1 1.742835 +153.1 0.033888 +165.2 0.082301 +171 1.423315 +181.5 0.019365 +185.7 0.024206 +186.9 0.043571 +199.2 0.048412 +201.6 0.024206 +203.1 0.12103 +203.7 0.014524 +217 0.014524 +219 0.116189 +231 0.091983 +233.2 28.306545 +245.2 0.033888 +263.1 100 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +40.6 0.062524 +43 3.821805 +43.9 0.148496 +53.3 0.101602 +55.1 0.445487 +57.2 0.132864 +60.2 0.609613 +68.2 0.586166 +69.1 0.164127 +70 100 +71 7.049629 +72.2 0.101602 +73.9 4.923798 +77.1 0.109418 +79.3 0.078156 +80 0.179758 +81.1 0.156311 +81.4 0.046893 +86 0.093787 +87.2 0.093787 +88.2 1.008206 +92.4 0.039078 +97.1 1.610004 +98 1.242673 +98.7 0.343884 +102.1 0.046893 +105 0.093787 +105.9 0.054709 +112.1 0.156311 +115.3 0.953497 +115.9 0.508011 +118.3 0.039078 +141.9 0.031262 +145.4 0.093787 + +# SampleName = TROPIC ACID +# InChI = InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = JACRWUWPXAESPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100000011000000000000000000100100000000001001000010000001100001010001001110101001111000000000000000000000000000 +59.2 3.298153 +97.1 4.551451 +100.7 1.187335 +103.3 27.308707 +121.3 49.472296 +135.1 11.807388 +147.2 0.461741 +165.3 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -71.27322399998093 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +35.9 0.003835 +50 0.007031 +57.2 0.011506 +58.1 0.322801 +61.1 0.003196 +66.2 0.005114 +70.2 0.013423 +74 0.114419 +75.3 0.020455 +79.8 0.014063 +80.9 0.011506 +83.3 0.01598 +84.1 0.023651 +85.3 0.061364 +88.2 0.010867 +91.9 0.042188 +93.2 0.00831 +98.1 0.013423 +99.2 0.403342 +102.1 0.073509 +102.9 0.095242 +105.1 0.024929 +106.8 0.022372 +107.9 0.028125 +111.8 0.087572 +116.2 0.208383 +117 3.17368 +120.8 0.007031 +125.7 2.782483 +126.3 0.044106 +133.3 0.332389 +134.1 100 +134.8 0.053694 +143.5 0.007031 +149.1 0.162999 +150.1 0.00831 +152.1 0.002557 +159 0.001278 +166.2 0.030682 +168.7 0.001278 +193.5 0.242261 +194.2 0.012784 +210.2 0.434024 +211.1 0.038353 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446399999082 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +45.1 0.746667 +57 0.213333 +59.2 7.36 +60.7 0.266667 +61 2.24 +77.2 1.333333 +80.1 1.493333 +85 0.213333 +89.2 4 +91.3 0.426667 +91.9 0.32 +93 2.293333 +94.2 3.306667 +102.9 1.76 +120 7.306667 +121.3 100 +122.4 0.266667 +137.9 2.4 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.91029599999138 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +56.9 0.158228 +59.8 0.553797 +70 100 +71.1 3.955696 +72.1 3.718354 +73.9 3.243671 +81.2 0.158228 +88.2 22.863924 +89 0.316456 +95.5 0.632911 +96.7 0.316456 +97.3 0.870253 +98.3 3.322785 +112.1 3.085443 +113.3 7.594937 +113.8 1.582278 +115.1 4.272152 +116.3 15.506329 +130.9 1.661392 +134 2.610759 +140.9 0.632911 +144.7 0.474684 +158.1 1.028481 +166.1 0.158228 +176.3 1.740506 +246.5 1.028481 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -75.26604600002429 +# MSLevel = MS2 +# IonizedPrecursorMass = 421 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +96.7 0.05405 +131.6 0.040538 +161.8 0.027025 +241.3 0.047294 +242.4 0.060807 +259.1 5.236133 +285.4 0.020269 +288.6 0.027025 +304.5 0.05405 +361.2 0.074319 +389 0.013513 +421.3 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -71.27322399998093 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +14.3 0.11868 +29.4 0.083076 +39.2 2.432946 +40.9 0.367909 +43 0.356041 +43.8 0.284833 +53.1 1.103727 +54.2 0.213624 +56.2 1.542844 +57.1 0.450985 +58.1 0.344173 +58.7 0.071208 +60.2 0.166152 +61.2 0.035604 +61.9 0.047472 +63.3 1.056254 +65.1 100 +66 4.865891 +67.1 0.379777 +69.9 0.379777 +72.5 0.17802 +74.1 0.05934 +76.3 0.094944 +76.9 0.415381 +77.8 0.712082 +78.9 1.103727 +80 18.905768 +84.9 0.083076 +87.3 0.035604 +90 1.934488 +91.4 0.973178 +91.9 19.831474 +93.2 9.862331 +104.9 1.02065 +106.3 0.925706 +107.2 2.58723 +115.9 0.047472 +117 0.581533 +118 0.296701 +131.9 0.17802 +133.3 0.617137 +134 2.041301 + +# SampleName = 3-Amino-1,2,4-triazole +# InChI = InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2 +# InChIKey = KLSJWNVTNUYHDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.87212799999463 +# MSLevel = MS2 +# IonizedPrecursorMass = 85 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100000000000010001000001010110011000000000101000000000100000000000001110100000010101010000101000101100001010011001000000000000000000000000000 +37.9 1.423488 +42.6 2.402135 +43 21.530249 +56.2 1.156584 +57.2 12.099644 +58.1 18.238434 +67.9 0.622776 +85.3 100 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.91029599999138 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +73.8 0.399076 +74.7 0.063012 +88.2 2.415459 +88.5 0.273052 +110.8 0.084016 +112.8 0.063012 +115.2 0.084016 +121 0.357068 +132 0.546104 +133.2 0.42008 +139.1 0.168032 +149.3 0.168032 +153 0.126024 +157 0.798152 +158.1 0.189036 +159.2 0.399076 +160.4 0.189036 +169.7 0.10502 +171.2 0.31506 +176.2 0.147028 +179.1 0.231044 +185.1 0.10502 +187.2 0.336064 +204.3 0.567108 +215.3 0.5251 +229 0.189036 +231 1.281243 +242 0.063012 +255.2 0.336064 +259.4 0.462088 +273.5 0.546104 +274.2 0.378072 +291.4 100 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446399999082 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +43.1 1.650619 +45.1 2.751032 +59 7.84044 +61.2 1.513067 +64.7 1.237964 +67.1 7.702889 +76.9 8.528198 +79.8 2.338377 +90.9 2.200825 +92.1 8.803301 +93.6 4.539202 +94.2 22.833563 +94.9 1.650619 +119.9 6.189821 +121.3 100 +138 1.513067 + +# SampleName = D-Ala +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 +# InChIKey = QNAYBMKLOCPYGJ-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +44.1 100 +72 4.664723 +73.2 0.728863 +90.3 6.997085 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.76811599999132 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +42.8 0.516129 +44.1 1.032258 +46.2 0.473118 +69.5 0.731183 +69.9 5.548387 +72.7 1.333333 +73.8 100 +83 0.430108 +87 30.623656 +88.2 13.247312 +98 1.591398 +98.8 0.774194 +100.3 0.430108 +101.2 1.892473 +116.3 13.032258 +133.1 4.301075 + +# SampleName = Mucate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- +# InChIKey = DSLZVSRJTYRBFB-DUHBMQHGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.291280000000143 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +57 1.131222 +59.3 7.466063 +70.6 1.357466 +85.1 100 +89 9.049774 +92.8 0.904977 +102.8 5.882353 +126.8 2.714932 +128.8 6.561086 +132.9 17.19457 +140.9 2.714932 +146.8 1.58371 +148.9 4.751131 +165.1 2.262443 +191.2 15.384615 +209.1 50.226244 + +# SampleName = beta-Alanine +# InChI = InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +# InChIKey = UCMIRNVEIXFBKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001000000100100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +30.5 77.777778 +44.1 55.555556 +49.8 66.666667 +62.6 44.444444 +98.1 33.333333 +141.9 77.777778 +219 100 + +# SampleName = 3-Amino-1,2,4-triazole +# InChI = InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2 +# InChIKey = KLSJWNVTNUYHDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.87212799999463 +# MSLevel = MS2 +# IonizedPrecursorMass = 85 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100000000000010001000001010110011000000000101000000000100000000000001110100000010101010000101000101100001010011001000000000000000000000000000 +66.7 0.024248 +85 100 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.76811599999132 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +43 42.307692 +43.2 15.384615 +44.2 65.384615 +44.7 23.076923 +45.3 19.230769 +70.2 73.076923 +73.9 100 +101.6 23.076923 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -75.26604600002429 +# MSLevel = MS2 +# IonizedPrecursorMass = 421 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +58.7 0.034771 +96.9 0.788132 +98.6 0.034771 +178.8 0.173853 +187.2 0.034771 +199.1 0.034771 +241.2 0.579509 +252.8 0.046361 +259.3 9.735744 +323.3 0.02318 +421 20.329161 +421.4 100 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.91029599999138 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +70 72.297297 +71.2 3.040541 +71.9 2.702703 +73.9 2.364865 +75 1.351351 +88.2 43.918919 +89.2 2.027027 +96.9 1.52027 +97.9 4.72973 +99.2 1.689189 +112 14.189189 +113.2 13.513514 +114.1 5.236486 +115.3 27.195946 +116.3 100 +127.1 1.52027 +130.1 2.702703 +131.1 16.385135 +133.3 8.614865 +133.9 15.371622 +140.2 2.533784 +144.2 0.675676 +157 0.675676 +158.2 39.02027 +159.1 27.871622 +164.7 0.844595 +170.1 1.52027 +172.9 1.182432 +175.4 1.52027 +176.2 38.175676 +186.3 0.506757 +204.6 1.013514 +210.1 3.716216 +228.4 9.290541 +246.4 20.27027 +273.6 2.702703 +274.6 1.689189 +291.4 11.824324 + +# SampleName = URACIL +# InChI = InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) +# InChIKey = ISAKRJDGNUQOIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.001367999995523 +# MSLevel = MS2 +# IonizedPrecursorMass = 111 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010010001001100001100010000010100111000001000001101011111000000000000000000000000000 +41.8 46.721311 +46.2 0.819672 +67 22.131148 +111 100 + +# SampleName = 2,4,5-Trichlorophenoxyacetate +# InChI = InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) +# InChIKey = SMYMJHWAQXWPDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 76.84893999999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +93.1 0.674732 +195.3 56.945091 +206.4 0.058167 +208.7 0.081433 +217 0.255933 +220.3 0.058167 +253 100 + +# SampleName = 6-Methylaminopurine +# InChI = InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) +# InChIKey = CKOMXBHMKXXTNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -62.86922399999639 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000001001010010001000000100000001110000000010101010000101000101100001010111101000000000000000000000000000 +91.5 0.016604 +114.9 0.110693 +131.9 0.066416 +133.2 0.846801 +145.6 0.049812 +147.2 0.121762 +148.1 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -71.27322399998093 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +40.6 0.007218 +42.7 0.00928 +43.2 0.042275 +44 0.025777 +46.2 0.005155 +56 0.080426 +57.3 0.518642 +58.1 0.611441 +60.9 0.013404 +65.3 0.043306 +66 0.038151 +67.2 0.005155 +70.1 0.339231 +71.2 0.038151 +71.9 0.047431 +73.1 0.022684 +74.2 0.100016 +74.8 0.039182 +76.2 0.025777 +76.8 0.002062 +79.1 0.032995 +79.8 0.030933 +80.7 0.007218 +83.1 0.020622 +84.1 0.096923 +85.1 0.523798 +86.4 0.024746 +87.2 0.061866 +88.1 0.120638 +88.7 0.064959 +91.9 2.527221 +93.1 0.447496 +99.2 0.256743 +100.3 0.005155 +101.7 0.049493 +103.1 0.179411 +103.6 0.006187 +105 0.076301 +107 0.672276 +108 0.212406 +114.7 0.004124 +116.3 0.850656 +116.9 0.448528 +118 0.021653 +120.2 0.01856 +121 0.089706 +125.2 0.006187 +131.8 0.008249 +133.3 0.651654 +134.1 100 +134.9 0.044337 +149.1 0.598037 +150.1 0.00928 +166.2 0.01856 +166.5 0.002062 +193.2 0.017529 + +# SampleName = 3,3',5-Triiodothyronine +# InChI = InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +# InChIKey = AUYYCJSJGJYCDS-LBPRGKRZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 217.2241360000271 +# MSLevel = MS2 +# IonizedPrecursorMass = 650 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011011100010010000110011110101110111111011111000000000000000000000000000 +72.3 3.532609 +126.7 100 +185.6 0.271739 +341.6 0.339674 +399.3 1.290761 +449.3 10.597826 +463.3 0.475543 +470.4 0.815217 +477.8 2.309783 +479 3.192935 +506.2 7.336957 +522.1 1.154891 +523.1 3.125 +523.3 3.804348 +532.5 0.271739 +577 4.415761 +632.5 9.375 +633 53.26087 +633.7 0.679348 +650.1 62.024457 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -57.44949600000382 +# MSLevel = MS2 +# IonizedPrecursorMass = 179 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +34.9 0.009878 +59.1 0.083959 +97 0.069143 +115.2 0.059265 +122.4 0.044449 +135.1 0.034571 +144.9 0.024694 +163.8 0.271632 +179.2 100 + +# SampleName = threo-b-methylaspartate +# InChI = InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1 +# InChIKey = LXRUAYBIUSUULX-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.88176799998678 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000001000000000010100000000000000100000000011001000010000100110000010100100101111110010000000000000000000000000000 +41.9 40.963855 +59.4 4.819277 +62.9 18.072289 +71.9 65.060241 +72.8 45.783133 +73.4 13.253012 +79.3 7.228916 +80.7 13.253012 +85.1 74.698795 +99.8 2.409639 +102 100 +110.3 43.373494 +129.4 4.819277 +146.1 15.662651 + +# SampleName = Taurolithocholic acid +# InChI = InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +# InChIKey = HSNPMXROZIQAQD-GBURMNQMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -251.38339999989512 +# MSLevel = MS2 +# IonizedPrecursorMass = 562 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +265.6 0.038782 +333.2 0.193911 +343.5 0.084028 +370.2 0.045246 +378.9 0.025855 +394.9 0.019391 +423 0.071101 +446.7 0.045246 +482.5 100 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446399999082 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +45.1 5 +65.1 17.5 +67.2 100 +76.8 20.833333 +78.4 2.5 +93.8 31.666667 +121.2 6.666667 + +# SampleName = 3-Amino-1,2,4-triazole +# InChI = InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2 +# InChIKey = KLSJWNVTNUYHDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.87212799999463 +# MSLevel = MS2 +# IonizedPrecursorMass = 85 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100000000000010001000001010110011000000000101000000000100000000000001110100000010101010000101000101100001010011001000000000000000000000000000 +43 100 +57.2 13.574661 +58.2 28.054299 +85.4 50.226244 + +# SampleName = a-Aminoisobutyrate +# InChI = InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +# InChIKey = FUOOLUPWFVMBKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +36 2.612582 +38.6 0.08594 +46 0.292197 +50.2 20.660021 +54 0.137504 +54.7 0.068752 +58.1 20.31626 +69.1 0.309385 +69.7 0.034376 +71.8 0.120316 +87.3 1.04847 +104 100 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +43 0.138764 +46 0.041629 +60.1 0.735447 +60.5 0.027753 +68.3 0.062444 +70 24.130993 +71 4.287796 +73.9 2.358981 +80.2 0.097135 +81.3 0.07632 +83.1 0.111011 +83.9 0.173455 +84.7 0.048567 +86.4 0.728509 +87.2 1.047665 +88.1 3.025047 +88.6 0.22896 +91.9 0.013876 +94.2 0.013876 +96.3 0.062444 +97 1.60272 +98 1.332131 +98.9 0.333033 +101 0.027753 +102 0.346909 +103.1 0.027753 +105.1 0.339971 +106 0.013876 +111 2.123083 +112.1 13.432318 +113.4 0.062444 +114.2 0.888087 +115.3 100 +116.2 32.470686 +117.1 0.346909 +119.4 0.034691 +122.2 0.30528 +125.8 0.034691 +130.3 0.985222 +131.6 0.097135 +133.1 3.0528 +139.1 5.828072 +140.1 0.679942 +143 0.111011 +146.4 0.22896 +157.1 8.58253 +158.2 31.561785 +174.5 0.034691 +175.2 5.259141 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +40.9 0.87395 +45.1 0.336134 +45.8 0.134454 +58.1 100 +60.2 2.319328 +86.1 0.336134 +87.1 1.848739 +104.2 14.655462 + +# SampleName = Xanthurenic acid +# InChI = InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) +# InChIKey = FBZONXHGGPHHIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.231703999987758 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110010001000000010000000101011100010000010110011110001010101101011111000000000000000000000000000 +34.9 0.012891 +41.1 0.045118 +45.2 0.077345 +46 0.296487 +57.1 0.032227 +58.3 0.045118 +59.2 4.666452 +60.3 3.596519 +79.8 0.406059 +86.4 0.051563 +88.3 0.135353 +90.4 0.051563 +91.6 0.077345 +93.1 0.019336 +96.8 0.012891 +100.8 0.038672 +101.8 0.393168 +104.4 0.058008 +115.3 0.476958 +116 4.350628 +117 0.070899 +125.8 0.038672 +131.2 0.16758 +131.9 0.522075 +141.9 0.064454 +143.2 0.322269 +144.1 100 +159.2 0.483403 +160 10.319046 +171.3 0.16758 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.29567599998336 +# MSLevel = MS2 +# IonizedPrecursorMass = 305 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +42.1 35.30889 +56.5 0.75339 +59 2.862883 +68 0.452034 +69.8 1.25565 +76.4 0.301356 +77.1 14.917127 +78.9 0.803616 +84.2 18.884982 +85.9 0.150678 +97 0.954294 +98.7 0.452034 +99.1 1.054746 +104.9 1.908589 +106.9 14.917127 +112 0.301356 +114.1 100 +123 18.5334 +123.9 0.552486 +125.2 5.826218 +126.4 0.200904 +135.2 0.25113 +141.4 0.452034 +151 7.835259 +153.2 84.279257 +178.9 1.657459 +197.2 0.351582 +245.3 0.50226 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +40.8 0.011775 +43.2 0.078499 +44.8 0.019625 +55 0.298297 +57.2 0.710417 +59.1 0.431745 +61 0.141298 +69.1 0.400345 +71.1 0.156998 +72.9 0.757516 +73.9 0.804616 +76.8 0.019625 +85 1.016563 +86.8 0.223722 +89.9 0.011775 +93.3 0.035325 +94.2 0.043175 +94.4 0.0157 +97.1 0.463145 +103 0.196248 +106.9 0.047099 +115.2 0.486694 +119.1 0.270822 +120.3 0.070649 +121 0.816391 +133 0.345396 +136.1 100 +136.9 0.062799 +138 0.557344 +148.9 0.043175 +150.3 0.027475 +154.1 0.00785 +161 0.02355 +163.4 0.0314 +177.1 0.051024 +178.3 0.105974 +195.1 0.047099 +202.6 0.02355 +208 0.027475 +268.1 0.259047 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +71.3 0.006288 +73.7 0.025153 +104.3 0.235812 +111.3 0.012577 +124.2 0.04297 +130 0.114238 +142.1 0.103757 +148.2 0.007336 +159.9 0.024105 +178.2 0.013625 +206 0.004192 +214.5 0.00524 +217.5 0.020961 +230.5 0.035634 +230.7 0.007336 +255.4 0.016769 +258.2 0.007336 +272.8 0.006288 +273.8 0.08594 +290.5 100 +460.9 0.006288 +506.3 0.003144 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.00272000000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 240 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +58.6 0.371058 +75.2 1.113173 +76.9 5.751391 +92.4 6.307978 +93.3 1.855288 +105.3 1.669759 +115.2 0.371058 +117.9 2.411874 +120.2 3.153989 +144 1.855288 +150.2 1.48423 +179.1 18.552876 +180.3 48.979592 +192.2 50.278293 +194.4 28.756957 +196.4 100 + +# SampleName = L-ALANINE +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = QNAYBMKLOCPYGJ-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +44.1 100 +78.9 17.647059 +682.9 2.941176 + +# SampleName = L-ALANINE +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 +# InChIKey = QNAYBMKLOCPYGJ-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +35.4 34.615385 +44.1 100 +76 46.153846 +288.1 19.230769 +331.5 42.307692 + +# SampleName = Valproate +# InChI = InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) +# InChIKey = NIJJYAXOARWZEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -107.75375200000781 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000001000101100100001001011000000000100000001010000110101100010000000000000000000000000000 +96.6 100 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +32.2 0.145709 +40.9 0.101996 +44 0.81597 +55.2 0.451698 +56.2 0.437127 +57.1 1.282238 +58.3 0.888824 +65 1.092817 +67.1 25.717616 +68.1 4.385837 +69 0.684832 +70 5.959493 +74 0.101996 +77 26.591869 +78.2 0.131138 +79.1 4.021565 +80 0.305989 +81.2 0.888824 +82.1 10.316188 +83.2 6.469474 +83.9 0.539123 +85.5 0.116567 +89.8 0.058284 +91 60.002914 +93.1 100 +94.3 1.529943 +95.2 13.12837 +96.1 7.518578 +97.2 0.684832 +98.3 3.147312 +103 15.547137 +105.3 0.32056 +107.1 0.743115 +108.3 1.194813 +109.3 2.243917 +111.2 0.218563 +121.3 3.963281 +122.5 0.597406 +124.3 59.376366 +124.9 0.393414 +125.5 0.072854 +140.2 1.937928 +142.1 8.975667 +290.3 0.189422 + +# SampleName = beta-Alanine +# InChI = InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +# InChIKey = UCMIRNVEIXFBKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001000000100100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +29.7 0.128571 +36.2 10.8 +39.1 0.228571 +48 0.528571 +52.1 0.071429 +53.9 0.185714 +59.8 0.085714 +61 0.185714 +62 0.071429 +72 31.957143 +72.8 0.271429 +75.3 0.085714 +90.1 100 +236.4 0.142857 +246.6 0.114286 +629 0.057143 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.78370399999676 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +41.6 1.412067 +43 11.168164 +46 5.905006 +55 0.898588 +57.2 2.182285 +70.2 36.200257 +71 6.931964 +72.1 6.546855 +74 100 +74.9 2.567394 +77.1 0.898588 +88.2 15.019255 +88.9 0.898588 +99.2 1.925546 +101.7 0.641849 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +39.3 12.820513 +41 19.230769 +42.1 37.179487 +43.2 100 +44 15.384615 +58.1 70.512821 +59.8 3.846154 + +# SampleName = beta-Alanine +# InChI = InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +# InChIKey = UCMIRNVEIXFBKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001000000100100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +16.4 64.285714 +30.2 50 +44.2 100 +50.6 64.285714 +53.2 42.857143 +55.8 57.142857 +61 21.428571 +499.7 57.142857 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +29.9 0.006643 +40.8 0.036535 +43.1 0.048159 +45 2.256838 +55.1 0.136174 +55.9 0.011625 +57.3 0.02491 +59.1 0.632712 +65.1 0.016607 +67 1.233871 +69 0.320507 +71 0.084694 +73.1 1.521165 +73.9 0.026571 +77.2 0.247438 +79 4.734543 +81.1 1.504559 +84.3 0.006643 +88 0.033213 +88.9 0.147799 +90.9 0.690835 +91.8 0.026571 +93.1 7.007988 +94.2 0.026571 +94.9 0.053141 +99 0.008303 +104.9 0.107943 +107 7.723733 +109.4 0.018267 +118.9 0.019928 +119.8 0.016607 +133 0.169387 +135.2 100 +148.4 0.004982 +152.2 1.987811 +214.8 0.014946 + +# SampleName = (Methylthio)acetic acid +# InChI = InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5) +# InChIKey = HGTBAIVLETUVCG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.5744319999981826 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000001000010100001000000000010000000100100000001001000001000001100000000000001110101100010000000000000000000000000000 +45.2 25.925926 +46 100 +47.1 59.259259 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +41.2 10.675039 +42.1 0.313972 +43 5.88697 +43.8 0.549451 +45 4.081633 +58.3 100 +60.3 4.945055 +87.4 1.569859 +104 1.805338 +152.1 0.313972 + +# SampleName = beta-Alanine +# InChI = InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +# InChIKey = UCMIRNVEIXFBKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001000000100100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +25.3 2.364865 +30.3 13.175676 +43.1 3.040541 +47.9 1.689189 +56.7 1.689189 +61.1 9.121622 +72.1 100 +72.6 10.472973 +90.1 50 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +43.1 0.123099 +45 0.011645 +50 0.034934 +60 0.031607 +61.3 0.026616 +67 0.011645 +67.9 0.104801 +70.8 0.013308 +73.2 0.06155 +73.9 0.023289 +75.2 0.038261 +78.2 0.006654 +80.8 0.026616 +83 0.909938 +86.1 0.008318 +90.9 0.108128 +93.7 0.016635 +95.1 100 +97.9 0.053232 +100.1 0.008318 +105.2 0.029943 +108.1 0.02828 +109.2 0.038261 +111 0.008318 +112.2 32.59141 +119 0.266161 +122.1 0.018299 +136.2 14.996507 +137.1 0.123099 +154 19.083741 + +# SampleName = beta-Alanine +# InChI = InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +# InChIKey = UCMIRNVEIXFBKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001000000100100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +16.5 11.538462 +30 100 +39.3 38.461538 +42.7 38.461538 +45.2 50 +56.7 23.076923 +71.9 26.923077 +73 30.769231 +83.3 50 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +39.3 0.425877 +40.9 2.616102 +43.2 0.648956 +45 5.435003 +51 0.466437 +53.3 0.953154 +55.1 10.545528 +56.4 0.081119 +65.1 3.893734 +65.9 0.486717 +67.1 28.878524 +69.2 5.090245 +77 89.616711 +78.1 1.297911 +79 100 +81.1 33.238694 +85.2 0.101399 +91.2 54.836747 +91.7 0.466437 +93.2 43.277226 +94.1 0.831474 +95.3 8.132225 +103.2 0.446157 +105.3 7.34131 +107.3 19.12391 +109.2 0.669235 +115.3 0.162239 +119.2 0.344758 +133.1 0.405597 +133.3 0.304198 +135.4 13.323869 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -287.5331320000214 +# MSLevel = MS2 +# IonizedPrecursorMass = 540 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +72.2 1.40647 +83.8 1.547117 +89.1 2.109705 +93.8 0.281294 +96 4.781997 +102.3 1.40647 +108.4 0.843882 +110.2 4.219409 +111.1 3.516174 +126.1 2.390999 +127 1.125176 +128.2 3.938115 +135.3 1.265823 +136 1.40647 +142.4 0.421941 +144.2 4.64135 +145.2 1.265823 +151.9 1.125176 +157.1 0.421941 +162 14.205345 +163.3 18.424754 +164.3 1.547117 +170.2 2.953586 +171.1 0.703235 +173.1 0.562588 +180.3 5.203938 +181.1 5.063291 +182 3.375527 +187.3 1.687764 +199.3 24.050633 +201.5 4.078762 +202 1.687764 +217.3 100 +218.5 1.125176 +225.4 1.265823 +227.6 1.265823 +230.6 1.125176 +231.6 0.562588 +243.2 1.265823 +251.8 0.562588 +252.9 0.562588 +255.3 1.125176 +271.4 9.704641 +289.2 1.828411 +294.6 0.562588 +308.5 1.547117 +312.6 1.125176 +313.3 3.656821 +325.3 1.125176 +326.5 3.23488 +330.5 1.969058 +343.4 0.984529 +344.4 7.45429 +362.6 3.797468 +378.5 5.203938 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +40.9 1.158269 +43 4.41982 +45.3 0.08363 +54.2 0.209074 +56.1 0.28434 +60.1 0.1129 +66.6 0.121263 +67 1.576416 +68 32.172277 +69 0.1129 +76.8 0.075267 +77.9 0.526866 +81.1 0.531047 +82.2 1.509513 +83.1 10.788208 +85.9 0.117081 +91.1 0.25507 +92.3 0.054359 +93.3 0.075267 +95.1 100 +95.8 0.037633 +109 0.033452 +110.1 0.045996 +112.3 1.170813 +119 0.125444 +135.7 0.033452 + +# SampleName = Arginine ethyl ester +# InChI = InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12) +# InChIKey = AKGWUHIOEVNNPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100010000100010100101101000110011001010010000001000100001100101111111110010000000000000000000000000000 +63.1 0.472872 +69 3.260329 +72.8 0.273768 +76.9 0.223992 +80.9 0.12444 +83.1 4.554505 +91.4 0.423096 +96.7 0.037332 +106.7 0.099552 +113.1 0.18666 +114.1 0.111996 +120.9 1.343952 +126.2 0.535092 +139.3 0.286212 +141.9 0.149328 +143.1 2.55102 +144.1 0.634644 +145.3 0.970632 +148.8 0.049776 +156.9 0.18666 +159.2 0.161772 +171 1.269288 +185.4 0.3111 +186.2 2.127924 +203.3 100 +247.5 0.410652 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +40.8 0.040989 +43.1 1.212597 +45 0.044405 +59.6 0.015371 +60.3 0.058068 +66.9 0.128091 +68 3.940087 +70.8 0.011955 +72.6 0.010247 +78.1 0.068315 +78.9 0.010247 +80.9 0.035866 +82.1 0.162249 +83.1 5.183427 +86.4 0.034158 +91.2 0.146878 +93 0.02391 +94.1 0.044405 +95.1 100 +97.8 0.013663 +109.2 0.040989 +112.3 9.606845 +119.3 0.087102 +136 0.365487 +137 0.020495 +154.3 0.128091 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +41.2 0.044563 +43.1 1.953357 +44.2 0.155971 +45 0.059418 +45.8 0.126263 +55 0.415924 +57.3 0.148544 +60.3 1.188354 +60.9 0.096554 +68.1 0.371361 +70 100 +71 10.086156 +72 0.178253 +73.9 9.0612 +75.7 0.014854 +77.2 0.037136 +79.5 0.05199 +80 0.163399 +81 0.237671 +83 0.081699 +83.9 0.215389 +85.8 0.445633 +87.2 1.136364 +88.1 5.949198 +88.6 0.170826 +89.8 0.029709 +95.3 0.066845 +97 3.104575 +98.1 2.473262 +99 1.136364 +102.1 0.423351 +105.3 0.467914 +111.2 0.475342 +112.1 4.411765 +113.7 0.163399 +115.3 17.075163 +116.2 12.403446 +118.9 0.05199 +120.9 0.066845 +129.9 0.111408 +131.2 0.05199 +133 0.148544 +138.9 0.13369 +141.1 0.037136 +144.9 0.081699 +146 0.096554 +156.9 0.13369 +158 1.745395 +174.7 0.037136 + +# SampleName = Agmatine +# InChI = InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) +# InChIKey = QYPPJABKJHAVHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.12244799997552 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110010000001010000001000100001100101011010010000000000000000000000000000000 +10 0.090847 +30.2 2.929821 +39.2 0.090847 +41.3 0.068135 +43.1 4.70134 +43.9 2.884397 +53.1 0.522371 +55.1 14.081308 +56.1 0.227118 +57.9 0.136271 +60.3 13.763343 +68.3 0.431524 +69.1 0.317965 +70.1 0.340677 +72.2 100 +73 0.295253 +76.8 0.317965 +79.3 0.522371 +81.3 0.227118 +84.1 0.136271 +86.3 0.204406 +97.1 2.15762 +113.8 0.476948 + +# SampleName = N-Methylglutamate +# InChI = InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 +# InChIKey = XLBVNMSMFQMKEY-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.5318319999858 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001101010000000010001001100010100011001000011000100110000011100100111111110010000000000000000000000000000 +99.8 0.022772 +114 0.075907 +115.8 1.745863 +128.8 0.030363 +142 21.823288 +160.1 100 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.2571879999773 +# MSLevel = MS2 +# IonizedPrecursorMass = 310 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +68.2 44.827586 +69.4 13.793103 +81.2 31.034483 +83.8 27.586207 +84.5 37.931034 +91.9 100 +92.9 20.689655 +93.2 10.344828 +95.7 37.931034 +98.1 20.689655 +99.8 10.344828 +104.1 48.275862 +105.4 27.586207 +106.2 72.413793 +107.9 75.862069 +120.8 31.034483 +121.1 65.517241 +135.9 17.241379 + +# SampleName = Valproate +# InChI = InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) +# InChIKey = NIJJYAXOARWZEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -107.75375200000781 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000001000101100100001001011000000000100000001010000110101100010000000000000000000000000000 +45.2 57.142857 +59.1 100 + +# SampleName = UNDECANOIC ACID +# InChI = InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) +# InChIKey = ZDPHROOEEOARMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -154.70394400000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.1 0.034073 +79.1 0.01614 +100.8 0.0269 +102.1 0.035867 +103.1 0.071733 +105.3 0.008967 +123.2 0.017933 +124.9 0.02152 +140 0.008967 +141.4 0.02152 +148.7 0.00538 +167.4 0.179334 +185.2 100 + +# SampleName = Methanesulfonate +# InChI = InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H +# InChIKey = AFVFQIVMOAPDHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 19.16101200001208 +# MSLevel = MS2 +# IonizedPrecursorMass = 95 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000000100001000000001000100000100000000000101000100000100100000010100000000001100010000000000000000000000000000 +59.8 0.32538 +64.3 4.880694 +77.4 0.650759 +80.2 100 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +41.1 5.6119 +42.2 0.743746 +42.9 0.811359 +55.9 1.690331 +57.3 1.419878 +65.1 11.088573 +67 84.246112 +69.1 3.786342 +69.8 0.676133 +76.9 1.081812 +82 0.878972 +84.2 100 +94.9 1.352265 +102.7 0.270453 + +# SampleName = UROCANIC ACID +# InChI = InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h8-9H +# InChIKey = LOIYMIARKYCTBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.651432000008754 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001110100010000000000001001000000000000000000001111001000010000010100101000101100101101011011000000000000000000000000000 +40.4 0.921659 +45.4 2.073733 +66 13.364055 +80.8 0.691244 +93.1 100 +96.1 2.764977 +107.3 4.147465 +118.9 3.225806 +136.8 2.304147 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 94 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +40.2 2.073365 +62.2 1.913876 +76.2 19.617225 +94.1 100 + +# SampleName = UNDECANOIC ACID +# InChI = InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) +# InChIKey = ZDPHROOEEOARMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -154.70394400000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +40.8 33.333333 +42.3 44.444444 +44.9 77.777778 +59.1 100 +79.1 66.666667 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +30.3 0.142288 +38.9 0.170746 +41.1 13.261241 +43.2 1.735913 +44.1 1.650541 +44.8 0.455322 +52.8 0.170746 +55.2 15.537849 +57.3 0.426864 +59 1.052931 +67.2 8.281161 +68 3.073421 +69.2 100 +69.9 1.764371 +71.1 2.418896 +72 1.593625 +73.2 22.026181 +76.9 8.736483 +79 40.552077 +80 0.341491 +81.3 1.138304 +84 1.622083 +85.2 0.369949 +86.2 1.30905 +87.3 3.784861 +94.3 0.284576 +95 1.650541 +96.1 6.886739 +97.3 4.354013 +99.9 0.142288 +114.4 2.84576 +115.3 1.280592 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -31.45574599999179 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +36.1 0.270027 +43.9 0.30003 +55 0.360036 +72.3 0.090009 +78.9 1.650165 +79.9 1.140114 +80.7 5.730573 +82.8 0.090009 +91.1 3.570357 +93.8 0.390039 +97.1 14.431443 +97.8 1.20012 +98.9 6.870687 +108.2 3.090309 +109.1 100 +125.9 27.632763 +127 0.270027 +169.6 0.060006 + +# SampleName = Acetylcholine +# InChI = InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 +# InChIKey = OIPILFWXSMYKGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000001101100110100011001000001000001001000001110001111111110010000000000000000000000000000 +50.3 0.269557 +60 0.731126 +72.2 0.009231 +78.1 0.142163 +81.2 0.012924 +81.9 0.033233 +82.9 0.020309 +85.9 0.01477 +87 11.445082 +93.3 0.009231 +94.3 0.005539 +96.9 0.007385 +105.4 0.007385 +110 0.036926 +111.2 0.228939 +114 0.097853 +117 0.024002 +127.6 0.018463 +129.1 1.453021 +146.1 100 + +# SampleName = VALERIC ACID +# InChI = InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) +# InChIKey = NQPDZGIKBAWPEJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80355999999654 +# MSLevel = MS2 +# IonizedPrecursorMass = 101 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000101110100001001000001000000100000001000000110101100010000000000000000000000000000 +56.9 0.58193 +83.1 0.336907 +101 100 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.504767999967044 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +41.2 1.428571 +43.1 49.714286 +44 1.428571 +45 17.428571 +46.7 1.714286 +53.3 6.142857 +55 4.285714 +57.1 2.285714 +59 29.285714 +61.1 100 +63 5.428571 +70 0.714286 +71 81.428571 +71.8 5.428571 +73 4.857143 +73.9 16 +74.9 1.285714 +77.9 0.285714 +85.3 19.428571 +87.1 4.857143 +88.2 7.428571 +89.5 0.571429 +91.3 0.857143 +98.5 0.857143 +103 3.142857 +105.2 0.857143 +112.7 2.428571 +114.9 0.571429 + +# SampleName = Xanthurenic acid +# InChI = InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) +# InChIKey = FBZONXHGGPHHIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.231703999987758 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110010001000000010000000101011100010000010110011110001010101101011111000000000000000000000000000 +45.2 0.019672 +46.1 0.068852 +50.1 0.04918 +59.1 0.314754 +59.9 0.390164 +63.9 0.308197 +67.9 0.12459 +77.1 1.108197 +78.2 3.659016 +79.4 0.009836 +82.2 0.291803 +88 0.036066 +88.6 0.029508 +89 0.045902 +93.1 0.068852 +95 0.537705 +96.2 2.252459 +97.7 0.108197 +99.6 0.013115 +104.7 0.062295 +105.2 0.095082 +106.9 0.036066 +107.4 0.02623 +113.3 0.022951 +114.4 0.314754 +115.2 0.711475 +116 0.042623 +117.2 0.009836 +118.1 0.019672 +119.4 0.02623 +121.9 0.009836 +122.5 0.016393 +125.6 0.052459 +132 0.039344 +141.7 0.013115 +143.1 0.629508 +144.1 100 +149.8 0.013115 +150.4 0.016393 +154 0.052459 +156.7 0.019672 +157.9 0.032787 +159.9 0.455738 +160.2 0.301639 +171.3 0.842623 +172.1 0.15082 +185.9 0.059016 +204.3 19.413115 + +# SampleName = Acetylcholine +# InChI = InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 +# InChIKey = OIPILFWXSMYKGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000001101100110100011001000001000001001000001110001111111110010000000000000000000000000000 +40.9 0.275916 +42.2 0.157667 +43.1 75.955853 +45.1 1.064249 +55.2 0.827749 +56.1 0.394166 +58.1 4.690579 +59 1.143082 +60.3 7.686244 +64.7 0.11825 +69 0.315333 +69.7 0.551833 +71 2.680331 +77.2 0.157667 +85.5 0.2365 +87 100 + +# SampleName = Acetylcholine +# InChI = InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 +# InChIKey = OIPILFWXSMYKGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000001101100110100011001000001000001001000001110001111111110010000000000000000000000000000 +43.2 7.074858 +44.7 0.054791 +55.3 0.191768 +57.2 0.054791 +58.1 0.075337 +58.9 0.136977 +60.1 2.465585 +61 0.034244 +69.1 0.280803 +71.3 0.2945 +72.2 0.041093 +76.9 0.041093 +80.9 0.041093 +83.1 0.198617 +84.4 0.034244 +85.4 0.054791 +86 0.404082 +87.2 100 +94.7 0.013698 +104.1 0.068488 +114.2 0.047942 +128.2 0.020547 +146.4 0.082186 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -31.45574599999179 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +45.8 4.301075 +46.9 10.215054 +48.7 1.075269 +63 52.688172 +65.1 5.913978 +79.1 41.397849 +79.9 3.225806 +81 100 +90.8 2.150538 +97.1 10.215054 +97.4 2.150538 +98.8 37.634409 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.504767999967044 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +43.2 0.272404 +45 0.446111 +55.4 0.264508 +57.2 0.398737 +59.2 0.177655 +61 6.127122 +62.8 0.090801 +69.2 0.102645 +70.3 0.031583 +70.9 4.765101 +72.2 0.375049 +72.9 0.142124 +73.8 0.343466 +80.8 0.019739 +83.3 0.232925 +85 0.465851 +87.2 0.339518 +88.5 1.342282 +89 11.985788 +90.9 0.047375 +98.7 0.015792 +101.1 1.689696 +102.3 0.122385 +102.9 100 +105.1 0.33557 +107.1 3.063561 +110.4 0.023687 +113 14.697987 +116.1 1.618634 +117.2 4.29925 +119.7 0.023687 +121.4 0.114489 +124.5 0.007896 +129.1 0.011844 +131 27.129886 +133.9 3.020134 +135 3.174102 +145.2 0.378997 +149.1 0.078958 +162 0.418476 +163.1 12.135807 +179.9 1.117252 + +# SampleName = Xanthurenic acid +# InChI = InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) +# InChIKey = FBZONXHGGPHHIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.231703999987758 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110010001000000010000000101011100010000010110011110001010101101011111000000000000000000000000000 +41.1 0.376648 +41.7 0.062775 +45.4 0.112994 +46.1 0.414313 +57.9 0.112994 +59.2 10.219711 +60.3 4.632768 +61.5 0.02511 +65.4 0.112994 +66.1 0.426868 +67.9 0.05022 +76.7 0.05022 +78.3 0.05022 +80.1 0.07533 +88.1 0.150659 +90.1 0.401758 +91.1 0.853735 +92.3 0.07533 +102.2 2.887633 +103.9 0.376648 +115.4 0.577527 +116 9.918393 +117 0.213434 +118 0.477087 +126.4 0.150659 +131 1.519146 +132.1 1.544256 +141.8 0.251099 +143.1 0.426868 +144.1 100 +158.8 1.895794 +159.9 2.335217 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.504767999967044 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +40.9 0.155521 +43.1 8.106532 +45 5.598756 +46.5 0.116641 +53 0.272162 +55.3 1.010886 +57.1 3.246501 +59.2 2.002333 +61.2 72.356143 +62.7 0.466563 +69.3 0.233281 +71.1 100 +72.1 3.713064 +72.9 3.674184 +73.9 10.594868 +74.9 0.563764 +80.8 0.505443 +83 0.291602 +85.2 19.479005 +87 7.406687 +88.1 12.383359 +89 36.664075 +91 0.972006 +92.9 0.272162 +96 0.116641 +98.8 0.602644 +101.3 0.291602 +102.9 68.72084 +105 2.313375 +106.8 0.369362 +108.8 0.07776 +113 47.919907 +116.1 2.993779 +117 7.542768 +119.9 0.447123 +120.8 0.05832 +131 1.302488 +131.4 0.097201 +134 1.244168 +135 0.524883 +145 0.213841 +163 0.641524 + +# SampleName = N-Acetylmethionine +# InChI = InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +# InChIKey = XUYPXLNMDZIRQH-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -68.89027599996211 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001001000010101111010000000000001011100111110001001000010000001100000011010001111111110010000000000000000000000000000 +39.1 0.816915 +63.3 0.120135 +71 0.31235 +74 12.037482 +78 1.63383 +83.3 0.072081 +97.9 1.513695 +99.1 0.552619 +101 1.63383 +101.7 0.264296 +104.1 8.169149 +113 0.360404 +115.4 0.913023 +117.4 0.648727 +119.1 6.847669 +122.2 0.240269 +124.4 0.336377 +128.8 0.120135 +132 0.648727 +133 0.528592 +133.8 0.120135 +138.1 0.31235 +139 0.336377 +142.8 2.883229 +144.2 32.532436 +146.3 24.411341 +150.1 15.233061 +155.8 0.216242 +157.4 2.306583 +160.2 3.123498 +162.4 0.120135 +174.1 32.820759 +175.1 33.085055 +178.4 0.456511 +192.3 100 + +# SampleName = Alliin +# InChI = InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1 +# InChIKey = XUHLIQGRKRUKPH-ITZCMCNPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -53.240211999991516 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000001001000001100000100000100100001001010101100010101001010000001100000000011101010011000101100000010100101111111010010000000000000000000000000000 +41.1 6.435644 +41.9 25.742574 +44.2 4.950495 +55 3.960396 +59 16.831683 +69.2 8.415842 +69.7 27.227723 +72.9 20.29703 +74 80.19802 +74.9 33.168317 +86.9 3.960396 +87.3 9.405941 +88.2 32.178218 +90.9 8.910891 +91.1 12.376238 +92.2 2.970297 +97.1 2.475248 +99 2.970297 +101.2 100 +105.2 5.940594 +114.7 5.940594 +117.9 3.960396 +118.9 1.980198 +119.8 3.465347 +120.6 1.485149 +128.4 2.970297 +128.9 8.415842 +131.9 15.346535 +136.9 7.920792 +142.2 3.465347 +142.8 2.475248 +161.3 9.90099 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -120.38409999999544 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +40.2 4.405286 +45.2 13.656388 +59 11.453744 +77.9 10.132159 +80.8 3.524229 +82.3 62.995595 +104.9 32.15859 +117.9 4.845815 +124.1 7.929515 +143.8 0.881057 +147.8 4.405286 +150.6 1.762115 +161.9 4.405286 +167.1 7.929515 +175.4 3.964758 +189.7 2.643172 +208 100 + +# SampleName = 5-Methoxytryptamine +# InChI = InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = JTEJPPKMYBDEMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.33706800000186 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001101001000110011000001110000100110011100010000011000111001101111011110111111000000000000000000000000000 +45.2 2.941176 +58.8 15.882353 +129.1 10.588235 +143.4 5.882353 +144.1 100 +156.1 12.352941 +173.8 11.176471 + +# SampleName = Alliin +# InChI = InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1 +# InChIKey = XUHLIQGRKRUKPH-ITZCMCNPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -53.240211999991516 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000001001000001100000100000100100001001010101100010101001010000001100000000011101010011000101100000010100101111111010010000000000000000000000000000 +42.1 100 +43.1 37.5 +55.3 68.75 +57 31.25 +59.1 68.75 +72.7 68.75 +104.9 18.75 +116.8 75 + +# SampleName = N-Acetylmethionine +# InChI = InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +# InChIKey = XUYPXLNMDZIRQH-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -68.89027599996211 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001001000010101111010000000000001011100111110001001000010000001100000011010001111111110010000000000000000000000000000 +39 3.139013 +42.9 0.576553 +56.1 7.495195 +57.3 0.768738 +60.9 6.918642 +62.8 0.576553 +66.6 0.192184 +69 0.832799 +71.1 1.28123 +74.1 29.212044 +78.4 0.320307 +80.8 0.384369 +82.9 0.832799 +84.2 0.320307 +85.1 0.704676 +86.8 0.384369 +87.9 1.985906 +90.9 0.384369 +95.4 0.576553 +97.3 1.473414 +98 59.064702 +99 0.960922 +99.3 0.512492 +101.2 3.779628 +102 9.224856 +104 100 +105.3 0.384369 +106.8 0.576553 +111 4.228059 +113.4 0.960922 +115.1 3.074952 +116.2 0.896861 +117.3 0.896861 +119 13.773222 +121.6 0.320307 +122.1 1.601537 +129.4 0.192184 +131.7 0.256246 +133.1 24.983985 +135.8 0.192184 +139.1 0.640615 +143.1 4.804612 +144.1 68.930173 +146.2 17.680974 +150.2 52.274183 +157.2 2.946829 +160 3.779628 +174 1.345291 +175.1 17.296605 +178.3 0.576553 +192.4 3.074952 + +# SampleName = Alliin +# InChI = InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1 +# InChIKey = XUHLIQGRKRUKPH-ITZCMCNPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -53.240211999991516 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000001001000001100000100000100100001001010101100010101001010000001100000000011101010011000101100000010100101111111010010000000000000000000000000000 +42.3 56.097561 +43.2 8.536585 +43.8 8.536585 +55.2 26.829268 +57.1 21.95122 +59.3 54.878049 +68.9 8.536585 +69.9 25.609756 +71.3 8.536585 +72.9 32.926829 +74.2 100 +75.1 35.365854 +87.8 14.634146 +89.3 6.097561 +91 21.95122 +100.8 21.95122 +101.4 4.878049 +105.2 4.878049 +116.7 13.414634 +119.1 6.097561 +142.3 6.097561 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +43.1 0.980993 +44.9 0.551809 +49.7 0.245248 +56.9 1.348866 +59 3.310852 +61.1 0.429185 +68.9 0.858369 +70.7 0.30656 +73.6 1.042305 +74.2 2.697731 +75.4 0.367872 +79.2 0.367872 +84.2 1.716738 +84.9 0.674433 +91 0.551809 +93.1 1.410178 +94.9 0.367872 +98.7 1.226242 +101.4 0.674433 +103.3 4.537094 +106.7 1.655426 +109.1 0.858369 +116.9 0.490497 +120.3 100 +130.7 1.655426 +134.8 0.490497 +135.8 0.429185 +144.8 0.367872 +145.3 0.797057 +149.2 0.490497 +166.2 0.858369 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.29567599998336 +# MSLevel = MS2 +# IonizedPrecursorMass = 305 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +42.2 31.794195 +56 2.044855 +59.1 2.242744 +67.8 1.187335 +70.3 2.704485 +77.1 28.166227 +78.8 1.385224 +80.3 0.263852 +83.2 1.121372 +84.1 15.369393 +86.1 0.659631 +95.4 0.593668 +96.3 0.461741 +99.3 0.85752 +104.7 1.121372 +107.2 8.17942 +112.1 0.725594 +114 100 +122.9 8.707124 +124.8 2.176781 +125.1 2.110818 +151.4 5.343008 +153.1 17.282322 +179 0.593668 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +42.8 0.563557 +50.1 2.629931 +57.2 0.688791 +59 1.94114 +72.5 0.25047 +73.7 4.007514 +84.2 0.939261 +85.1 1.502818 +87.4 0.438322 +89.2 2.379461 +97.3 0.313087 +98.7 0.313087 +101.3 2.379461 +101.8 0.751409 +103.3 0.313087 +106.1 0.25047 +107 3.819662 +108.4 0.25047 +109.1 0.500939 +112.9 0.500939 +115.3 2.442079 +115.5 0.187852 +120.1 100 +123 0.187852 +125.8 0.25047 +126.9 0.375704 +128.7 0.25047 +130 1.189731 +131.2 3.005636 +134.9 0.688791 +137 0.25047 +143.9 0.876644 +145.3 0.375704 +148.4 1.815905 +149 2.504696 +151.8 0.438322 +154 0.375704 +155 0.438322 +162.3 12.08516 +166.4 23.544145 +173.1 2.254227 +176.3 2.254227 +190.5 0.751409 +191.4 3.38134 +208.3 1.628053 + +# SampleName = Anabasine +# InChI = InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1 +# InChIKey = MTXSIJUGVMTTMU-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010100000001100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +40.6 0.024345 +46 0.221138 +55.3 0.044633 +56.3 0.015216 +57.3 0.006086 +59.2 0.006086 +65.1 0.006086 +67.2 0.094339 +67.9 0.022317 +70 0.305333 +72.2 0.227224 +73.8 0.034489 +74.3 0.005072 +79.2 0.032461 +80 7.182926 +81.2 0.029417 +82.2 0.970775 +84.2 1.95981 +85.3 0.004058 +85.9 0.004058 +87.2 0.004058 +88.9 0.006086 +90.9 0.202879 +91.9 6.78224 +94.1 8.559459 +95.2 0.006086 +96.1 0.05072 +99.9 0.047677 +102.1 0.008115 +102.8 0.020288 +103.3 0.005072 +105.1 0.029417 +105.9 0.220124 +107 0.031446 +108.2 0.231282 +109.9 0.027389 +113.3 0.012173 +114.4 0.082166 +117.2 1.83301 +118 7.104817 +119.3 0.104483 +120.2 15.044481 +121.1 0.026374 +127.7 0.01623 +128.1 0.094339 +129.2 0.279973 +130 0.728335 +131.2 1.672736 +132 0.213023 +133 0.021302 +134.1 4.109311 +135.2 0.048691 +136.3 0.020288 +142.8 0.005072 +144.2 0.871365 +145.2 0.04159 +146.1 14.723933 +161.6 0.020288 +162.4 0.020288 +163.2 100 +164.1 0.012173 +180.9 0.006086 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +50.2 2.255985 +53.9 0.184162 +61.2 0.184162 +68 4.604052 +74 3.084715 +82.2 9.760589 +85.9 0.322284 +86.7 0.322284 +100.4 0.322284 +101 1.933702 +101.9 0.230203 +105.2 0.184162 +107.2 1.427256 +108.2 0.368324 +116.9 1.427256 +120.1 4.650092 +129.2 0.368324 +131 1.565378 +135.1 0.598527 +135.9 0.230203 +144.4 0.322284 +146.9 0.782689 +148.2 3.775322 +153.2 0.322284 +153.9 0.690608 +162.1 28.130755 +166.3 24.815838 +172.2 0.276243 +173.1 3.268877 +174.2 0.138122 +176 7.274401 +190.2 15.377532 +191.5 40.377532 +193.9 0.138122 +208.1 100 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +41.1 0.49505 +43.1 0.947051 +44.8 0.796384 +55.3 2.948773 +57.2 4.218683 +59 1.011623 +61.4 1.528196 +69.1 2.970297 +71.2 2.970297 +73.1 2.173913 +74 0.88248 +76.7 0.107619 +78.9 0.258287 +79.1 0.344382 +84.9 2.130865 +92 0.516573 +93.1 0.49505 +94.3 3.8743 +97.1 0.236763 +104.3 0.086096 +109.4 1.571244 +111.8 0.064572 +119.1 24.149806 +121.2 1.312957 +134.2 0.215239 +136.1 100 +137.3 1.119242 + +# SampleName = D-Ala +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 +# InChIKey = QNAYBMKLOCPYGJ-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +44.1 100 +71.7 0.746269 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446399999082 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +43 1.23839 +45 1.23839 +59 2.167183 +65.2 100 +66.2 1.547988 +69.2 35.139319 +70.2 31.733746 +91.9 62.693498 +110.5 0.619195 +120.1 4.798762 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +54.9 0.015194 +57 0.064572 +58.8 0.106355 +69.2 0.049379 +72.6 0.068371 +74.1 1.310442 +77.8 0.030387 +80.8 0.011395 +85 0.341854 +87 0.041782 +97.3 0.068371 +98.8 0.053177 +103 0.098758 +115.2 0.338056 +117.1 0.395032 +120.2 0.037984 +120.9 0.208911 +133 0.672314 +136 100 +138.1 1.412998 +138.9 0.018992 +149.5 0.045581 +150.3 0.045581 +153.3 0.041782 +154.9 0.011395 +159.5 0.011395 +163.4 0.068371 +175.1 0.053177 +176 0.018992 +177.1 0.045581 +178.2 0.113951 +179.1 0.045581 +195.2 0.300072 +196.1 0.02279 +208.5 0.087363 +218.2 0.060774 +233.1 0.034185 +250.6 0.026589 +251.5 0.186121 +268.4 17.658677 + +# SampleName = Anabasine +# InChI = InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1 +# InChIKey = MTXSIJUGVMTTMU-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010100000001100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +39.2 0.670103 +41.2 1.357388 +42.3 0.120275 +43 0.137457 +44.1 0.137457 +44.6 0.068729 +45.9 0.257732 +51.3 0.670103 +53.1 3.487973 +55.2 1.649485 +56.2 6.391753 +57.1 0.120275 +63 0.378007 +63.8 0.206186 +65.1 48.883162 +66 2.474227 +67.1 5.687285 +67.9 0.395189 +69.3 0.56701 +70 0.824742 +75.2 0.068729 +76.6 0.395189 +77 8.092784 +77.9 15.395189 +79.1 11.838488 +80 66.975945 +82.1 0.687285 +84.2 23.006873 +89 9.175258 +90 21.512027 +91 91.37457 +92.1 35.893471 +93.2 28.642612 +94.1 5.154639 +95.1 0.309278 +95.9 1.168385 +100.9 0.223368 +101.7 0.446735 +103.2 4.398625 +104.2 2.09622 +105.3 1.254296 +106.1 11.202749 +107.2 0.223368 +109.9 0.773196 +114.1 0.103093 +115.3 2.285223 +116.5 2.783505 +117.1 100 +118.2 39.175258 +119.4 0.532646 +120.2 1.769759 +126.4 0.068729 +127.1 0.859107 +127.9 2.371134 +129.3 0.773196 +130 54.037801 +131.2 2.027491 +131.8 1.975945 +133.1 0.120275 +134 0.274914 +141.2 0.085911 +142.3 0.80756 +143.4 2.079038 +144.2 2.989691 +144.9 0.103093 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.438163999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +56 0.002848 +63.7 0.001068 +69.8 0.00356 +72.2 0.027768 +77.8 0.00534 +82.3 0.008188 +84 0.018512 +84.5 0.004272 +87 0.070489 +89.1 0.001424 +96.9 0.030972 +98 0.17551 +99 0.124958 +100 0.011748 +103.2 0.003204 +105.9 0.022072 +111.3 0.90354 +113.3 4.329376 +117.9 0.067285 +127.1 0.094697 +128.3 0.003916 +129.5 0.001424 +131.8 0.008544 +132.3 0.00178 +133.1 0.002848 +139.2 0.627637 +142.9 0.015308 +144.1 0.00178 +146 0.075473 +147.2 0.030616 +149.3 0.128162 +154.5 0.002136 +156.4 0.002492 +157.8 0.004984 +159.1 0.17017 +161 0.009256 +162.8 0.002492 +163.9 0.001068 +168.5 0.009256 +169.7 0.00178 +172.2 0.003916 +175.1 0.119974 +177.2 0.080813 +183.3 0.005696 +187.3 0.861532 +188.2 0.194379 +189.4 0.031684 +190.9 0.002492 +197.1 0.0178 +200.3 0.029548 +201.1 0.028124 +204.2 0.133502 +214.3 0.01068 +215.3 0.484523 +217.3 0.057673 +232.3 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.438163999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +42.6 0.005802 +44.1 0.016247 +56.3 1.746527 +57.3 0.019728 +58.1 1.532998 +68.4 0.106764 +70 3.416463 +70.8 0.051061 +72.2 6.482459 +73.6 0.005802 +78.3 0.017407 +80.3 0.022049 +80.5 0.005802 +82.3 1.145397 +83.2 0.053382 +84.1 3.426907 +85.3 0.129974 +87 1.720997 +89.2 0.020889 +91.1 0.004642 +94.9 0.012765 +95.9 0.165949 +97.1 4.601316 +98 26.785113 +99 9.026239 +100 0.102123 +101 0.052222 +102.7 0.006963 +105.1 0.009284 +106 2.242054 +109.3 0.081234 +111.2 47.989463 +113.2 100 +115.1 0.111406 +117 0.010444 +118.3 3.177403 +120.3 0.031333 +123.1 0.030173 +124.2 0.015086 +124.9 0.010444 +127.1 1.017744 +128.9 0.129974 +130.4 0.006963 +131.9 0.256467 +133.1 0.197282 +134.2 0.088197 +136.9 0.010444 +139.1 3.332908 +140.1 0.029012 +141 0.013926 +141.9 0.022049 +143.1 0.098641 +144.1 0.102123 +145.2 0.020889 +146.1 0.807696 +147 0.286639 +148.4 0.026691 +149.3 2.61689 +153.5 0.003481 +155.2 0.012765 +157.1 0.006963 +158.2 0.178714 +159 3.573128 +160.2 0.027852 +161.1 0.140418 +162.1 0.010444 +163.1 0.059185 +168.2 0.015086 +170.2 0.019728 +171.1 0.010444 +171.3 0.003481 +172.4 0.025531 +173.2 0.161307 +175.2 1.315988 +177.3 3.04975 +179 0.005802 +182.9 0.010444 +185.1 0.045259 +185.5 0.012765 +187.1 4.796277 +188.3 1.82544 +189.5 0.154344 +191.4 0.026691 +197.2 0.042938 +199.4 0.017407 +200.5 0.031333 +201.4 0.394564 +202.6 0.068469 +204.4 0.531501 +214.2 0.271553 +215.4 0.112567 +216.2 0.152023 +217.5 1.221989 +230 0.006963 +232.4 24.517529 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 94 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +66.6 5 +77.2 100 +94.3 30 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446399999082 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +39.9 1.073036 +40.4 0.17307 +59.1 0.796123 +62 0.138456 +69.2 27.172032 +70 24.022153 +73.6 0.415369 +78.2 4.257529 +83.1 0.242298 +84.5 0.17307 +85.2 0.103842 +88.7 0.934579 +89 2.319142 +91.2 0.415369 +92.2 1.799931 +102.7 3.530633 +105.1 0.553825 +106 1.28072 +120.1 100 +121.2 71.443406 +133.1 0.207684 +138 70.266528 +139 0.276912 +150.7 0.242298 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446399999082 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +40.1 0.20979 +41.2 0.13986 +42.8 0.27972 +45 0.41958 +59.2 4.300699 +61.4 0.244755 +65 0.244755 +69.1 19.545455 +70 18.531469 +73.6 0.244755 +74.2 0.13986 +84.9 0.104895 +89.2 2.097902 +91.9 10.13986 +93.3 0.13986 +103 1.293706 +110.2 0.104895 +120.2 100 +121 3.181818 +138.2 1.643357 + +# SampleName = N-Acetylhistidine +# InChI = InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 +# InChIKey = KBOJOGQFRVVWBH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.31721199995945 +# MSLevel = MS2 +# IonizedPrecursorMass = 198 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110011000000010001011100001011111001000010000010100101010101100111111111011000000000000000000000000000 +41 0.967622 +43.1 7.554894 +44.8 0.223297 +55.1 2.084109 +56.2 11.871976 +57.3 0.334946 +64.9 0.186081 +65.9 4.652028 +68.2 8.113137 +69 2.121325 +71.3 0.186081 +76.8 0.409378 +77 0.707108 +79.1 0.632676 +79.4 0.111649 +81.1 12.318571 +82.1 17.007815 +83.2 100 +90.9 0.59546 +93 48.567175 +95.2 9.043543 +110.2 51.060662 +111.1 0.930406 +120.9 0.29773 +134.8 0.223297 +151.8 0.186081 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +58.4 0.146011 +67.2 0.160256 +67.8 0.049858 +69 0.053419 +69.8 0.096154 +73.9 0.121083 +77.1 0.224359 +79.2 0.074786 +82 0.605413 +83.2 0.267094 +84 0.060541 +85.1 0.017806 +91.2 1.513533 +93.1 17.15812 +94.1 0.021368 +95 1.128917 +95.9 0.637464 +96.8 0.042735 +98.1 0.373932 +101.4 0.007123 +102.9 0.156695 +104 0.149573 +107.2 0.149573 +107.9 0.032051 +109.3 0.081909 +111.3 0.067664 +113.1 0.02849 +117.1 0.024929 +119.1 0.021368 +121.3 0.801282 +122.3 0.067664 +123.2 0.021368 +124.2 100 +125 1.588319 +129.9 0.188746 +130.5 0.024929 +139.1 0.010684 +140.2 0.099715 +142 1.13604 +147.9 0.081909 +149.3 0.067664 +214.2 0.281339 +242.4 0.110399 +259.5 0.074786 +260.5 2.12963 +272.7 0.010684 +289 0.024929 +290.5 70.555556 + +# SampleName = N-Acetylglutamate +# InChI = InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H +# InChIKey = RFMMMVDNIPUKGG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.99845199999777 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001110010000000010001011100001100011001000011000100110000011100100111111110010000000000000000000000000000 +42.9 1.964133 +56 1.024765 +67.1 0.725875 +68.8 0.426985 +71.1 0.341588 +81.3 0.341588 +83.4 0.512383 +84.1 100 +84.9 1.707942 +95.4 1.067464 +97.9 0.29889 +101.8 18.018787 +109.2 0.555081 +119.4 0.170794 +119.8 0.085397 +130.1 20.367208 +137 0.128096 +148.2 0.768574 +190.1 0.384287 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +58.1 0.02199 +68.7 0.007854 +71 0.015707 +73.2 0.007854 +74.1 0.067541 +79.2 0.004712 +83 0.004712 +85.3 0.014136 +90.8 0.009424 +93.1 0.227755 +104.3 0.197911 +110.3 0.007854 +111.3 0.020419 +113.1 0.017278 +119.2 0.007854 +120.1 0.012566 +124.2 5.062436 +125.2 0.037697 +130.2 0.146077 +142 0.139794 +142.9 0.018849 +148.1 0.039268 +160.3 0.007854 +199 0.004712 +213.5 0.010995 +231.3 0.017278 +242.4 0.012566 +255.3 0.010995 +260.3 0.267023 +272.8 0.007854 +273.4 0.023561 +290.4 100 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.46521199998392 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +50.3 0.24013 +64 0.03245 +67.9 0.800433 +74.9 0.017307 +76.7 0.008653 +82 1.998918 +86.4 0.060573 +88.1 0.023797 +90 0.036777 +99.9 0.209843 +104.4 0.008653 +105.1 0.300703 +105.7 0.31801 +108 0.11682 +108.4 0.03245 +120.7 0.151433 +122.3 0.023797 +128.1 0.082207 +133.2 0.008653 +135.2 0.088697 +135.9 0.11682 +136.9 0.03245 +148.5 0.010817 +149.1 0.03245 +150.3 0.13629 +152.2 33.373716 +164 0.16225 +166.2 0.067063 +166.4 0.03894 +176 0.01298 +176.9 0.041103 +185 0.00649 +191.4 0.28556 +192.7 0.010817 +194.2 0.1298 +208.4 0.04543 +209.2 1.916712 +226.2 100 +244.4 0.021633 +271.3 0.004327 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.438163999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +42.2 0.357761 +43 0.103866 +44.1 0.473168 +46 0.065397 +55.3 0.226967 +56.2 32.925563 +57.3 0.207732 +58.1 41.07713 +64.7 0.046163 +66.6 0.030775 +67.1 0.203885 +68.2 1.06559 +69.2 0.123101 +70 53.737257 +71.5 0.588575 +72.1 49.636469 +73 0.057703 +74 0.169263 +77 0.392383 +78.3 0.019234 +79.2 0.146182 +80.1 0.350067 +82.2 8.701673 +83.2 1.169456 +84.2 17.172533 +85.1 0.961723 +85.9 0.188498 +87.3 2.562031 +88.9 0.06155 +91.1 0.103866 +91.9 0.092325 +93.3 0.019234 +94 0.380842 +95 0.169263 +96.2 1.950375 +97.1 82.76207 +98 100 +99 11.263705 +100.2 0.030775 +101.2 0.165416 +102.7 0.030775 +104 0.176957 +106.2 16.006924 +109.4 0.288517 +111.2 75.522216 +112.1 0.065397 +113.2 57.422581 +115.3 0.303905 +116.2 0.011541 +118.2 8.970956 +119.1 0.038469 +120.2 0.238507 +121.2 0.026928 +123 0.761685 +124.2 0.073091 +125.2 0.115407 +126.9 0.146182 +128 0.39623 +129.2 0.203885 +130.1 0.44624 +131.1 0.119254 +131.9 2.681285 +133.1 0.957877 +134.2 0.807848 +137.1 0.015388 +139.1 0.196192 +140.1 0.053857 +141.3 0.142335 +141.9 0.153876 +143 0.103866 +144.1 0.203885 +145.2 0.123101 +146.2 1.142527 +147.2 0.330833 +147.8 0.05001 +149.4 2.850548 +157 0.134641 +158.1 0.419311 +159.2 4.85478 +160.4 0.119254 +161.3 0.096172 +162.5 0.046163 +163.5 0.069244 +169.3 0.038469 +170.1 0.06155 +171.2 0.088479 +172.3 0.265436 +173.2 0.450087 +174.1 0.096172 +175.2 0.723216 +177.2 2.673591 +185 0.369302 +187.3 0.692441 +188.3 0.765532 +197.1 0.026928 +199.3 0.188498 +200.3 0.053857 +201.5 0.338527 +202.4 0.834776 +203.9 0.023081 +214.3 0.234661 +216.3 1.296403 +217.3 0.669359 +232.5 0.234661 + +# SampleName = N-Methylanthranilate +# InChI = InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) +# InChIKey = WVMBPWMAQDVZCM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.05252800000926 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000001000100000000000000100000000011001000010101000100001000101100101111111111000000000000000000000000000 +58.9 66.666667 +77.1 100 +90.9 55.555556 + +# SampleName = (S)-Mandelate +# InChI = InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 +# InChIKey = IWYDHOAUDWTVEP-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +59.2 100 +77.2 32.867133 +92 86.713287 +105.1 13.986014 +107.2 27.972028 +108.3 27.272727 +133 4.895105 +136.2 65.034965 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -31.45574599999179 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +45.1 1.098901 +63 9.010989 +65.1 9.010989 +79.1 76.703297 +80.2 8.131868 +81 100 +91.1 12.747253 +97.1 42.637363 +98.9 60.21978 +108.5 0.879121 +109.3 13.626374 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +44.1 0.191407 +55.1 0.075555 +56.2 0.040296 +57 0.221629 +58.3 0.317332 +64.9 0.070518 +67.2 3.777767 +68.2 0.513776 +70.2 1.274367 +73.7 0.065481 +77 3.289175 +79 0.886516 +81.3 0.292147 +82.3 3.405027 +83.3 1.858661 +84.2 0.176296 +84.9 0.035259 +91.1 14.033144 +93.1 59.487231 +94.1 0.266962 +95.1 5.696872 +96.2 3.168287 +97.4 0.166222 +97.9 1.007404 +101.8 0.020148 +102.9 2.407697 +105 0.110814 +107.1 0.28711 +108.2 0.251851 +109.2 0.810961 +110.1 0.10074 +111.1 0.10074 +116.9 0.060444 +118.5 0.010074 +120.3 0.035259 +121.2 3.908729 +122.2 0.402962 +124.2 100 +125.1 1.868735 +130.2 0.045333 +130.9 0.065481 +133.9 0.030222 +140.2 0.695109 +142.3 3.883544 +159.7 0.015111 +161.8 0.015111 +171.4 0.025185 +185.4 0.055407 +214.3 0.33748 +242.5 0.055407 +259.6 0.05037 +260.4 0.402962 +290.6 5.016874 + +# SampleName = 4-Aminoindole +# InChI = InChI=1S/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2 +# InChIKey = LUNUNJFSHKSXGQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000010011000000000001000010001000000000000000110010000010101010000101000101100001010011101000000000000000000000000000 +44.1 0.084424 +63.4 0.126636 +65.1 0.612073 +66.9 2.005065 +69.9 0.358801 +72.8 0.21106 +73.7 0.189954 +77.1 3.524694 +78.1 1.181933 +79.2 12.747995 +80.3 0.590967 +89 27.754327 +90.3 1.097509 +90.5 0.147742 +91.1 0.063318 +92.1 0.612073 +93 9.159983 +94.8 0.485437 +95.8 0.295483 +103.8 1.203039 +105.5 2.026171 +106 100 +114.7 0.126636 +116.2 94.829042 +117.2 28.176446 +117.9 0.443225 +131 2.195019 +132 26.804559 +133 27.395526 +134.1 8.843394 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +36.2 1.241593 +50.1 13.360062 +54.2 0.051733 +67.8 0.168132 +68.8 0.543197 +76.3 0.090533 +86.2 13.980859 +87.2 35.553544 +104 100 + +# SampleName = (S)-Mandelate +# InChI = InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 +# InChIKey = IWYDHOAUDWTVEP-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +59.1 16.690442 +77.3 2.35378 +88.6 0.499287 +92.3 2.639087 +92.6 1.640514 +105.2 1.92582 +107.1 100 +121.4 0.356633 +133.4 0.784593 +135.9 25.10699 +151.2 43.580599 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +41 0.4765 +43.1 0.389864 +45.1 6.136741 +53.1 0.093856 +55.2 4.685582 +56.4 0.043318 +57.1 0.144394 +59.2 0.642553 +65 0.527038 +67 16.489784 +69.2 4.006931 +71.3 0.057758 +73 0.411523 +76.9 15.738936 +79.1 62.154357 +81.1 22.496571 +91 20.316223 +92.3 0.151614 +93.1 58.53007 +94.3 0.678651 +94.9 2.14425 +99 0.028879 +102.9 0.064977 +103.3 0.014439 +105.1 3.55931 +105.6 0.158833 +107.2 44.263952 +109.2 0.375424 +119.4 0.389864 +120 0.086636 +133.2 0.830265 +135.1 100 + +# SampleName = Myristate +# InChI = InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) +# InChIKey = TUNFSRHWOTWDNC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -201.65413600000193 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +79.1 22.018349 +84.9 100 +93.4 5.504587 +109.4 11.009174 +120.8 20.183486 +122.4 5.504587 +206.9 2.752294 +227.6 4.587156 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +50 0.221807 +61.3 0.005815 +64.3 0.006646 +66.5 0.003323 +67.9 0.054829 +76 0.006646 +76.9 0.016615 +78.1 0.009969 +82 0.099688 +83.3 0.019107 +90.8 0.006646 +92 0.004154 +94 0.009969 +95 3.371132 +98.2 0.008307 +101 0.005815 +104.9 0.009138 +106.7 0.029907 +107.3 0.020768 +108.2 0.015784 +109.6 0.006646 +112.1 1.546833 +113.3 0.009969 +119.2 0.252544 +122.1 0.023261 +136 4.888058 +137.3 0.344756 +154.2 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.438163999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 93 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +40.9 0.044623 +42.1 1.103404 +43.2 0.186605 +44 1.099347 +46.2 0.194718 +53.9 0.032453 +55 0.685571 +56.2 51.600341 +57.2 0.778873 +58.1 57.677173 +65.2 0.137925 +67 0.446229 +67.9 1.099347 +68.9 0.300191 +70 55.028194 +71.5 0.430003 +72.1 35.296743 +73.2 0.068963 +74.1 0.312361 +77 2.63681 +78 0.125756 +79.1 0.762647 +80.1 0.531419 +80.8 0.227171 +82.1 5.687396 +83.3 2.482658 +84.1 9.508742 +85.4 0.657174 +86.3 0.186605 +87 0.786986 +90.9 0.34887 +91.9 0.247454 +94.2 0.3367 +95.1 0.413776 +96.1 1.630765 +97.1 100 +98.1 26.303193 +99 1.403594 +100 0.02434 +101.3 0.02434 +102.9 0.073019 +104.2 0.612551 +105.5 0.117642 +106.1 13.983206 +108.9 0.064906 +111.2 18.015496 +113.1 3.809176 +114.2 0.068963 +115.3 0.146039 +116.4 0.044623 +117.2 0.3367 +118.1 4.697578 +120.1 0.202832 +120.6 0.016227 +123.3 1.160196 +125.2 0.032453 +127.1 0.032453 +128 0.645004 +128.9 0.154152 +130.2 0.515192 +130.9 0.133869 +131.9 2.158127 +133.2 0.417833 +134.1 0.352927 +135.9 0.020283 +136.5 0.020283 +140.1 0.028396 +141.1 0.162265 +141.8 0.060849 +144.1 0.162265 +144.4 0.028396 +145.4 0.052736 +146.3 0.328587 +147.1 0.206888 +149.4 0.580098 +153.3 0.01217 +156.8 0.068963 +157.9 0.117642 +159.1 0.949252 +170 0.016227 +171.3 0.146039 +172.2 0.089246 +173.2 0.146039 +174.1 0.02434 +175.5 0.03651 +177.3 0.04868 +185.2 0.393493 +188 0.068963 +199 0.077076 +199.3 0.182548 +201.2 0.028396 +202.1 0.125756 +216.1 0.377267 + +# SampleName = 5-Aminolevulinate +# InChI = InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) +# InChIKey = ZGXJTSGNIOSYLO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100010000100010000000100000100011001001011000101100000011100111111111010010000000000000000000000000000 +42.9 0.186393 +45.1 0.093197 +50.1 0.535881 +53.1 1.700839 +54.1 0.396086 +55.3 8.59739 +56.2 0.349487 +58.4 0.163094 +59.3 1.071761 +60.1 0.908667 +61 0.232992 +68.2 8.527493 +69 5.917987 +70.1 0.862069 +71 0.815471 +72 4.310345 +72.9 7.665424 +78.2 1.095061 +83.4 0.722274 +83.9 0.55918 +85.1 0.326188 +86.2 100 +89.7 0.139795 +95.9 6.407269 +96.9 5.498602 +100 1.211556 +114.2 48.485555 +115 8.154706 +132.1 1.910531 +141 0.116496 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +42.9 5.555556 +44.7 2.222222 +56.3 1.851852 +77.1 22.962963 +79.3 11.111111 +84.3 5.555556 +91.3 18.518519 +93 12.222222 +101.5 3.333333 +103.2 100 +117.9 2.222222 +119.4 2.962963 +120.3 46.666667 +128.9 1.111111 + +# SampleName = N-Acetylglutamate +# InChI = InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H +# InChIKey = RFMMMVDNIPUKGG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.99845199999777 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001110010000000010001011100001100011001000011000100110000011100100111111110010000000000000000000000000000 +42.8 0.526956 +67.2 0.567491 +71.1 0.689096 +83.2 0.16214 +83.9 24.199433 +95.2 1.175517 +98.7 0.16214 +99.3 0.202675 +100.3 0.324281 +102.1 22.091609 +109.4 0.729631 +113.3 0.608026 +115.7 0.16214 +119.9 0.202675 +126.1 0.891771 +130.2 100 +134.5 0.121605 +137.1 0.526956 +144.1 2.877989 +148.1 16.578841 +154.8 1.337657 +190.4 1.378192 + +# SampleName = D-Ala +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 +# InChIKey = QNAYBMKLOCPYGJ-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +44 100 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -31.45574599999179 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +36 0.314961 +51.9 0.128848 +54.1 0.429492 +61.1 0.314961 +62 0.286328 +64.7 0.071582 +66 0.114531 +72.8 0.100215 +76 2.161775 +79.7 0.186113 +83.4 0.042949 +91.3 0.286328 +94 1.088046 +96.8 0.257695 +97.7 0.100215 +107.8 0.787402 +109 8.518253 +126.1 100 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +29.8 0.729927 +39.1 19.708029 +41.1 100 +43.1 10.583942 +44.2 8.759124 +45.1 6.569343 +53.2 6.934307 +55.2 63.138686 +55.9 1.094891 +67 13.50365 +68.2 1.824818 +69.1 10.218978 +72.8 4.744526 +77.1 45.620438 +79.1 6.934307 +80.4 2.189781 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.504767999967044 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +41.2 0.542846 +41.8 0.504071 +43 23.458705 +44.2 0.387747 +45 9.461031 +45.8 0.232648 +46.6 0.697945 +53.2 2.908104 +55.1 2.05506 +57.4 2.442807 +59 10.042652 +61.2 81.698333 +63.2 1.706088 +69.8 0.73672 +71.1 100 +72.2 2.869329 +72.8 5.893757 +74 17.215975 +74.8 0.73672 +76.9 0.155099 +78.2 0.155099 +81 0.504071 +83.4 0.193874 +85.1 31.252423 +86.8 9.150834 +88.2 9.732454 +89 11.787515 +90.6 1.008143 +98.9 1.357115 +102.9 10.042652 +104.9 0.930593 +105.9 0.232648 +106.8 0.387747 +113.1 14.889492 +116.1 0.814269 +117.1 1.434665 +119.9 0.271423 +128.7 0.116324 +133.9 0.116324 + +# SampleName = VALERIC ACID +# InChI = InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) +# InChIKey = NQPDZGIKBAWPEJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -60.80355999999654 +# MSLevel = MS2 +# IonizedPrecursorMass = 101 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000101110100001001000001000000100000001000000110101100010000000000000000000000000000 +57 0.060951 +82.8 0.032507 +101 100 +119.3 0.018285 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.78370399999676 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +50.1 0.328162 +55.3 0.149165 +63.3 0.686158 +64.4 0.656325 +69.2 0.656325 +70 0.984487 +70.9 0.268496 +72.9 0.208831 +74.1 17.661098 +74.9 1.163484 +78.3 0.208831 +79.1 0.119332 +80.1 0.984487 +81 0.71599 +82.8 0.328162 +83.9 0.745823 +85.2 0.447494 +88.1 36.336516 +88.6 0.865155 +98.9 19.868735 +101.9 5.548926 +116.1 36.038186 +117.1 48.210024 +134 100 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.0838319999948 +# MSLevel = MS2 +# IonizedPrecursorMass = 162 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +46.1 0.120822 +54.1 0.181232 +70 0.040274 +73.6 0.040274 +83 0.120822 +85.2 0.070479 +88.1 0.050342 +89.2 0.362465 +91 0.060411 +98 3.846154 +98.8 0.422876 +102.4 0.453081 +103.3 0.050342 +108 0.13089 +109.3 0.583971 +111.5 0.221506 +112.8 0.161095 +113.5 0.040274 +116.3 9.222714 +126.2 0.070479 +127.1 2.496979 +129.8 0.312122 +144.1 14.448248 +145.1 10.088602 +162.1 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.438163999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +41 0.323479 +42.1 2.632965 +44 1.670052 +46.2 0.255774 +53.2 0.08275 +55.1 1.639961 +56.2 73.843376 +57.3 1.820507 +58.3 61.671556 +64.9 0.150455 +66.6 0.105319 +67 1.181073 +68.1 1.39171 +69.2 0.865117 +70.1 43.188144 +71 0.451365 +72.1 25.201234 +73.3 0.067705 +73.9 0.383661 +77 8.327691 +77.9 0.383661 +79.3 2.3471 +80.3 0.586775 +81.2 0.481456 +82.1 2.903784 +83.2 4.874746 +84.1 4.272926 +85.3 0.35357 +86 0.097796 +87.3 0.233205 +91 0.857594 +92.3 0.398706 +94.1 0.263296 +95.1 0.850071 +96.1 1.03814 +97.2 100 +98.2 4.145039 +99.1 0.090273 +100.9 0.097796 +102.9 0.165501 +104.1 0.887685 +106.2 9.298127 +109.1 0.112841 +111.3 4.603927 +113.3 0.210637 +115.2 0.127887 +117.2 0.646957 +118.3 1.760325 +120.3 0.075228 +121.1 0.015046 +123.3 1.000527 +127.6 0.037614 +128.2 0.35357 +129.2 0.105319 +130 0.43632 +130.8 0.142932 +132.1 0.880162 +141.4 0.105319 +143.1 0.060182 +144.2 0.112841 +146.9 0.097796 +148.9 0.052659 +158.1 0.112841 +159 0.210637 +174.4 0.030091 +184.1 0.052659 +185.3 0.112841 +199.4 0.090273 + +# SampleName = 5-Aminoindole +# InChI = InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2 +# InChIKey = ZCBIFHNDZBSCEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000011000000000001000010001000000000000000110010000010101010000101000101100001010011101000000000000000000000000000 +42.8 3.225806 +68.7 4.301075 +70 69.892473 +71.1 4.301075 +73.8 20.430108 +87.9 59.139785 +88.9 27.956989 +92.5 4.301075 +106.1 54.83871 +116.2 100 +117.1 15.053763 +132.3 3.225806 +133 19.354839 + +# SampleName = D-Ala +# InChI = InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 +# InChIKey = QNAYBMKLOCPYGJ-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000100000000011001000010000000100000000100100101111110010000000000000000000000000000 +44 12.154696 +61.9 0.988659 +71.9 0.668799 +90 100 +99.1 0.087235 +107.7 0.058156 + +# SampleName = N-Acetyl-b-alanine +# InChI = InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) +# InChIKey = LJLLAWRMBZNPMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110000100100010001011100011110001001000011000001100000011000001111111110010000000000000000000000000000 +40.9 23.076923 +43.2 100 +44.2 10.25641 +55.1 89.74359 +72.7 10.25641 + +# SampleName = N-Acetyl-b-alanine +# InChI = InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) +# InChIKey = LJLLAWRMBZNPMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110000100100010001011100011110001001000011000001100000011000001111111110010000000000000000000000000000 +35.8 0.83606 +38.7 0.181752 +50.1 31.952017 +54.4 0.109051 +55 0.109051 +58.4 0.181752 +64.1 1.417666 +67.9 0.617957 +69.2 0.617957 +71.1 0.399855 +71.8 4.071247 +72.8 0.218103 +73.3 0.254453 +75.7 0.327154 +76.9 0.363504 +78 54.125772 +79.5 0.145402 +82.2 3.017085 +83.2 1.308615 +90.2 7.924391 +97 4.107597 +99.1 0.145402 +99.9 11.523083 +114 100 +115.3 77.499091 +132.1 52.962559 +133 0.327154 + +# SampleName = Acetylcholine +# InChI = InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 +# InChIKey = OIPILFWXSMYKGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000001101100110100011001000001000001001000001110001111111110010000000000000000000000000000 +43.1 100 +45.2 1.984733 +55.1 0.305344 +56 1.068702 +58.2 13.51145 +59.2 1.29771 +60 4.580153 +70 0.610687 +71.1 1.374046 +87.2 19.160305 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 94 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +17.7 5.128205 +51.1 76.923077 +77 100 +78.9 7.692308 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -61.43681199999662 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +43 8.58209 +55.1 100 +64.7 1.865672 +67.9 2.985075 +82.3 9.701493 +110.4 5.597015 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -31.45574599999179 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +40.7 0.27248 +43 0.817439 +62.7 0.544959 +64.7 3.133515 +79 53.678474 +80 8.038147 +81 100 +90.8 35.694823 +97.1 72.479564 +98 4.632153 +99 69.346049 +109.1 92.506812 +116.7 0.408719 +126.2 0.27248 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +58.8 0.042561 +67.8 0.018916 +71.1 0.016552 +71.8 0.177339 +83.2 0.182068 +84.3 0.044926 +85 0.018916 +89.2 0.520193 +90.1 0.094581 +94.9 0.877234 +96 0.673886 +97.1 0.695167 +99 0.066206 +100.6 0.028374 +102 0.052019 +104.2 0.037832 +105.1 0.02601 +107.1 0.009458 +108.1 0.018916 +109.1 18.079069 +110 0.378322 +110.9 0.030739 +112 0.432706 +115.1 0.089852 +119.1 0.014187 +121.3 0.014187 +122.3 0.141871 +123.1 0.052019 +124.1 3.265393 +124.9 0.080393 +126.1 7.126643 +133 0.040197 +134.1 0.089852 +135.2 0.106403 +135.9 0.416154 +138 0.118226 +138.8 0.033103 +140.3 0.059113 +144.3 0.02601 +146.4 0.014187 +148.4 0.063842 +149.4 0.080393 +150.3 2.470916 +151.1 0.170245 +152.2 0.262461 +153.2 4.473659 +154.2 0.212806 +156.1 0.238816 +158.8 0.016552 +162.1 0.122955 +162.9 0.035468 +164.4 0.033103 +166 0.137142 +168.2 4.12844 +170.4 21.661307 +175.2 0.011823 +177.3 0.061477 +178.3 0.158422 +179.2 2.007472 +180.1 3.286674 +188.3 0.059113 +191.8 0.021281 +194.4 1.43526 +195.2 0.172609 +197.5 8.540622 +198 0.172609 +203.9 0.030739 +206.1 0.279013 +210 0.113497 +212.3 3.683912 +223.4 0.770831 +224.3 8.249787 +241.3 100 + +# SampleName = Allocryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = HYBRYAPKQCZIAE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.89883599996347 +# MSLevel = MS2 +# IonizedPrecursorMass = 370 +# NumPeaks = 133 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001001101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +44 0.114778 +49.8 0.057389 +63.3 0.035868 +68.3 0.186514 +74 0.050215 +75.7 0.057389 +80.8 0.050215 +81.9 0.093257 +83.3 0.136298 +89.3 0.021521 +97.5 0.043042 +100.3 1.276901 +105.2 0.494978 +117.4 0.021521 +118.8 0.164993 +121 0.222382 +122.2 0.229555 +131.8 0.050215 +133.1 1.040172 +135 0.8967 +136 0.17934 +136.2 0.086083 +138 0.093257 +139.9 0.028694 +143 0.064562 +146.3 0.035868 +149.3 3.12769 +150.1 0.322812 +151.1 1.578192 +152.9 0.746055 +154.6 0.035868 +159.2 0.150646 +160.4 0.107604 +161 0.322812 +162.4 0.294118 +163 0.121951 +163.4 0.121951 +165.2 4.368723 +166.2 0.846485 +173.4 0.057389 +174.3 0.057389 +175.1 0.243902 +176.3 0.401722 +177.2 0.588235 +178.2 1.492109 +179.2 0.466284 +181.2 8.938307 +185.5 0.035868 +187.2 0.394548 +188.2 39.411765 +189.3 12.173601 +190.2 4.196557 +191.4 2.503587 +192.3 1.857963 +193.5 0.839311 +194.8 0.043042 +200.3 0.10043 +202.2 0.107604 +204.5 1.800574 +206.2 13.66571 +209 0.064562 +210.2 0.050215 +215.4 0.050215 +217.2 0.050215 +219.4 0.043042 +222.5 0.365854 +231 0.021521 +232.2 0.344333 +233.3 0.028694 +237.4 0.050215 +238 0.193687 +241.2 0.982783 +242.3 0.129125 +247.1 0.057389 +250.4 0.200861 +250.6 0.093257 +251.6 0.057389 +252.5 0.107604 +253.2 0.17934 +254.2 0.17934 +255 0.057389 +260.2 0.480631 +261.4 0.136298 +261.6 0.035868 +263.3 0.344333 +266 0.093257 +268.1 0.064562 +269.6 1.07604 +274.4 0.093257 +275.4 0.107604 +276.5 0.272597 +276.9 0.114778 +278.6 0.351506 +279.4 0.25825 +280.6 0.193687 +281.3 1.298422 +283.5 0.79627 +285.4 0.172166 +289.5 0.236729 +290.3 8.414634 +291.4 1.43472 +292.3 0.430416 +293.3 0.243902 +294.4 0.817791 +295.5 0.136298 +296.1 0.07891 +297.5 0.17934 +299.5 0.602582 +304.7 0.050215 +305.4 0.07891 +306.6 1.879484 +307.6 0.394548 +308.3 0.523673 +309.7 1.492109 +311.4 1.520803 +318.3 0.093257 +320.5 0.344333 +321.4 3.12769 +322.5 1.33429 +323.5 0.832138 +324.7 0.093257 +327.3 0.652798 +334.3 0.028694 +335.3 0.071736 +336.5 1.104735 +337.4 2.496413 +339.2 2.417504 +340.7 0.430416 +341.5 0.107604 +350.2 0.961263 +352.6 18.658537 +355.4 0.07891 +370.5 100 + +# SampleName = PARA NITRO ANILINE +# InChI = InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 +# InChIKey = TYMLOMAKGOJONV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.651432000008754 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000001000000000100000001000000000000000010010100000100101100000101000101100001011011111000000000000000000000000000 +38.1 0.131406 +40.9 0.037545 +45.1 0.150178 +46.1 100 +49.8 0.112634 +58.8 0.075089 +65.6 0.093861 +89.7 0.075089 +91.3 0.281584 +92.8 0.41299 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.31902600001695 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +72.7 12.913907 +80.6 1.655629 +97.3 21.192053 +98.8 2.649007 +136 67.218543 +148.4 5.298013 +162.3 100 +163.9 2.317881 +188.2 22.516556 +192.3 61.258278 +194.6 0.993377 +206.2 25.165563 +209.3 1.655629 +234.3 24.834437 +252.5 69.536424 +325.6 0.993377 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +44.7 0.004668 +59 0.208189 +73 0.968127 +77.2 0.039211 +81.3 0.004668 +83.9 0.005602 +88.2 0.527475 +89.1 0.885038 +91.1 0.017738 +92.4 0.007469 +93.3 0.006535 +95.1 0.001867 +98.9 0.02334 +105.9 0.012137 +107.1 0.042945 +116.2 0.012137 +117 1.104431 +120.1 0.182049 +134.1 0.016805 +135.1 30.849375 +152.3 100 +170.2 0.011203 +265.2 0.001867 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +40.9 0.75 +43.1 3.5 +44.7 0.875 +56.9 2.625 +59.1 2.375 +67.3 0.375 +73.7 3.5 +79.2 3.5 +84.2 4.875 +85.3 1.5 +91.1 2.25 +93.2 5.125 +95 2 +98.9 1.75 +103.1 38.625 +104.9 0.875 +107.2 1.625 +117.3 0.5 +120.1 100 +130.6 0.875 +148.6 1 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +30 0.743626 +41.2 1.080028 +42.2 0.566572 +44 0.655099 +54 0.814448 +55.1 2.638102 +56.2 2.390227 +58.2 0.442635 +59 0.601983 +65.1 0.779037 +66.1 2.089235 +67 5.842776 +68.1 32.453966 +68.9 0.389518 +70 1.257082 +72 2.142351 +73 0.159348 +73.9 0.566572 +77.9 0.194759 +78.9 0.106232 +80.2 4.089943 +81.1 7.524788 +82.1 8.356941 +83.2 9.490085 +84.1 0.354108 +85.4 0.300992 +86.3 0.478045 +92.1 1.363314 +93.3 0.655099 +94.3 0.938385 +95.2 58.410057 +96.1 100 +97 20.803824 +99 0.601983 +107.2 10.924221 +108 0.725921 +109.3 95.786119 +110.1 0.69051 +111.3 3.735836 +112 0.336402 +120 0.088527 +121 0.991501 +123.4 0.973796 +124.2 2.939093 +125.1 1.788244 +126 3.22238 +133.2 0.300992 +134 0.247875 +134.9 5.205382 +138.2 0.123938 +148.1 0.725921 +150.3 0.601983 +152.3 0.123938 +153.1 3.186969 +170.1 0.265581 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -125.52905600000486 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +59.1 8.806262 +84.9 1.174168 +87.7 2.348337 +114.2 6.849315 +114.6 1.369863 +128.9 0.587084 +131 1.956947 +141.8 1.761252 +155.9 4.500978 +156.1 3.32681 +157.1 0.587084 +159 18.590998 +172.9 8.219178 +183.5 0.978474 +183.9 6.457926 +185.3 44.81409 +187 1.174168 +190.8 1.369863 +199 3.131115 +201.4 2.739726 +203 18.590998 +209.4 4.305284 +210 2.152642 +212.2 0.978474 +212.5 0.978474 +227 0.978474 +228.2 9.001957 +245.2 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 94 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +40.1 0.595501 +41.3 0.220556 +44.1 0.838112 +44.4 0.088222 +61.5 1.301279 +62 100 +76.2 1.676224 +76.9 0.794001 +94.1 14.027349 + +# SampleName = L-(-)-Mandelic acid +# InChI = InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H +# InChIKey = IWYDHOAUDWTVEP-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +34.8 0.014612 +45.3 0.181609 +50.1 0.020875 +59.1 83.122847 +59.8 0.020875 +61 1.01242 +63.9 0.027137 +65 0.022962 +68.8 0.022962 +73.1 0.248408 +74.7 0.052187 +77.2 1.523849 +78.4 0.058449 +79.2 1.872456 +82.8 0.035487 +87.1 0.064711 +88.8 0.192047 +89.3 0.657551 +90.1 0.027137 +91.1 0.755662 +93.2 0.102286 +94.9 0.0167 +97 0.338169 +101.2 0.488467 +104.9 0.050099 +105.4 0.027137 +106.4 0.043837 +107.2 14.140486 +114.9 0.878823 +118.5 0.7327 +119 33.654107 +121.2 0.100198 +125.1 0.054274 +131 0.012525 +132.9 0.200397 +135.8 0.02505 +151.2 100 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -66.61721200001125 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +41.3 6.382979 +58.2 2.009456 +58.8 4.491726 +83.3 26.950355 +84.1 4.491726 +102.2 100 +116.9 2.009456 +118.4 1.06383 +144.1 58.274232 +145.2 13.593381 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +30.2 0.311149 +41 0.063284 +42 0.047463 +43.2 0.073832 +43.8 0.24259 +55.2 0.501002 +56.2 0.337517 +58.1 0.342791 +59 0.585381 +64.9 0.152937 +65.9 0.189853 +67 0.606476 +68 7.541399 +68.9 0.110748 +70.3 0.14239 +71.8 1.2235 +73.7 0.295327 +80.1 0.659213 +81 1.149668 +82.1 2.309883 +83.1 3.72851 +84.3 0.316422 +85 0.374433 +86.1 0.24259 +90 0.04219 +92.3 0.374433 +93.1 0.189853 +94.3 0.290054 +95.1 14.307562 +96 49.156207 +97.2 12.968041 +98.1 0.189853 +98.9 0.442991 +100.8 0.026369 +101.3 0.015821 +103.7 0.031642 +105.8 0.084379 +107.2 3.50174 +107.9 0.274233 +109.2 100 +110.1 0.785782 +111.3 3.106212 +112.3 0.648666 +115.1 0.058011 +116.9 0.079106 +118.1 0.04219 +118.4 0.026369 +120.1 0.047463 +121 0.506276 +122.1 0.363886 +123.2 0.880709 +124.3 4.01329 +125 1.808881 +126.1 10.884928 +133 0.511549 +133.9 0.094927 +135.2 5.104947 +136 0.116022 +138.2 0.274233 +140 0.068558 +141.3 0.068558 +148.1 0.669761 +150.2 1.471364 +151.2 0.163485 +152.3 0.253138 +153.1 7.831452 +162.2 0.031642 +162.9 0.036916 +165.9 0.079106 +168.2 0.247864 +170.3 3.82871 +178.3 0.079106 +179.3 0.079106 +180.4 0.216222 +194.1 0.058011 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 94 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +44 100 +45 32.608696 +51 2.536232 +61.9 27.898551 +76.9 55.797101 +93.1 3.26087 +94.1 15.57971 + +# SampleName = 4-Oxohexanoate +# InChI = InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9) +# InChIKey = CLJBDOUIEHLLEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010001000101010100001001001001000100100000011000010110101100010000000000000000000000000000 +36.8 4.761905 +54.9 78.571429 +57 100 +81.1 54.761905 +83.1 69.047619 +85 26.190476 + +# SampleName = N-Acetyl-L-Leucine +# InChI = InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +# InChIKey = WXNXCEHXYPACJF-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46933999998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100101010001001000010000000101000010010000111111110010000000000000000000000000000 +43.2 5.859375 +44.1 2.473958 +55 4.557292 +57.1 1.692708 +66.9 0.520833 +69 13.151042 +71 2.213542 +73 0.911458 +74.1 5.46875 +75.2 0.260417 +79.3 1.692708 +80.6 2.083333 +83.2 2.994792 +86.2 100 +91.3 1.5625 +93 3.515625 +95.4 3.385417 +96.3 1.302083 +97.3 3.385417 +98.8 2.083333 +100 0.78125 +111.1 1.171875 +111.6 0.78125 +114.3 9.375 +117.7 1.302083 +118.5 0.520833 +121.3 3.255208 +130 0.78125 +132.1 1.953125 +139.1 1.302083 +158.4 1.171875 +174.5 0.911458 + +# SampleName = 4-Oxohexanoate +# InChI = InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9) +# InChIKey = CLJBDOUIEHLLEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010001000101010100001001001001000100100000011000010110101100010000000000000000000000000000 +54.8 100 +57.3 52.380952 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +30.1 0.082136 +43.7 0.029867 +44 0.048535 +55.3 0.063468 +58.4 0.302408 +59.3 0.395744 +60.9 0.007467 +63 0.018667 +67 0.033601 +68.1 1.153631 +69.3 0.033601 +70 0.033601 +71.9 1.220833 +73 0.056001 +74.2 0.085869 +79.9 0.093336 +80.8 0.145604 +82 0.287474 +83.4 1.441105 +84.1 0.276274 +85.3 0.212806 +86.2 0.041068 +89.1 0.410678 +90.1 0.104536 +92.8 0.018667 +95 5.88389 +96 15.949225 +97 6.358036 +97.9 0.100803 +99.2 0.280007 +100.8 0.014934 +101.7 0.041068 +102.1 0.153071 +105.5 0.018667 +106.7 0.48908 +108 0.097069 +109.1 100 +110.3 0.985626 +111.1 1.172298 +112.1 1.75098 +115.4 0.26134 +119.2 0.052268 +121.1 0.190405 +122.2 0.578682 +123.2 0.470413 +124.1 5.353743 +125.2 1.295501 +126.2 26.204965 +127.8 0.063468 +133.1 0.294941 +134 0.164271 +135.2 2.180325 +136.3 0.492813 +138.1 0.560015 +138.9 0.093336 +140.3 0.104536 +144 0.063468 +145.1 0.029867 +146.3 0.037334 +147.1 0.0112 +147.9 0.50028 +149.2 0.156804 +150.3 4.733993 +151.3 0.451745 +152 0.477879 +153.1 15.658018 +153.9 0.067202 +156.2 0.186672 +162 0.186672 +163.3 0.067202 +164.6 0.0112 +166.1 0.477879 +168.2 3.957439 +170.3 26.947919 +177.2 0.014934 +178.5 0.179205 +179.3 1.198432 +180.2 3.684898 +181 0.014934 +194.3 1.161098 +195.3 0.224006 +196 0.074669 +197.4 1.616576 +197.9 0.048535 +206.5 0.220273 +212.2 1.538174 +223.3 0.10827 +224.2 3.053948 +240.3 0.018667 +241.2 3.953705 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -18.41986600004475 +# MSLevel = MS2 +# IonizedPrecursorMass = 367 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +35 0.378788 +42.2 0.686553 +45 0.142045 +59 0.378788 +67.8 0.213068 +69.9 0.378788 +70.4 0.118371 +77.9 0.16572 +79 100 +82 0.236742 +83.1 0.284091 +84.8 0.236742 +87.9 0.16572 +92.1 0.142045 +94.9 0.142045 +97 51.870265 +106.3 0.213068 +107.8 0.355114 +110.2 0.378788 +111.2 14.417614 +118.3 0.378788 +120.8 1.538826 +134.5 0.189394 +139.1 2.201705 +148.1 0.118371 +151.1 2.17803 +152 1.302083 +162.8 0.094697 +163.6 0.16572 +174.7 0.118371 +192.9 0.189394 +211.3 0.473485 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -18.41986600004475 +# MSLevel = MS2 +# IonizedPrecursorMass = 367 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +35 0.234506 +59 0.904523 +78.9 67.772194 +93.8 0.201005 +94.8 0.134003 +96.4 1.20603 +97 100 +109.8 0.234506 +110.9 17.319933 +119.9 0.201005 +120.7 0.435511 +121.8 0.100503 +126 0.435511 +127.1 0.368509 +127.3 0.234506 +131 0.167504 +136.1 0.40201 +139.2 15.276382 +147.5 0.435511 +151.2 18.358459 +152.1 10.686767 +153.8 0.167504 +154.7 0.737018 +162 0.134003 +163.2 0.569514 +163.9 2.646566 +169.1 2.713568 +174.9 0.201005 +176 2.110553 +181.9 0.569514 +193.1 7.336683 +193.9 1.541039 +197 0.100503 +211.2 25.159129 +221.2 0.167504 +240.8 0.134003 +249.1 0.234506 +257.2 2.345059 +261.8 0.134003 +262.5 0.201005 +280.1 9.61474 +321.5 1.541039 +323.3 17.621441 +367.1 0.100503 + +# SampleName = Ne-Acetyllysine +# InChI = InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +# InChIKey = DTERQYGMUDWYAZ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -123.3683719999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011100011110011001001010000001100100011100101111111110010000000000000000000000000000 +41 0.039082 +42.2 0.039082 +42.9 0.843057 +46.1 0.050248 +55.3 0.195411 +56 1.903858 +57.1 0.072581 +67 1.194796 +68.8 0.072581 +69.4 0.072581 +70.1 0.072581 +71.9 0.039082 +72.9 0.027916 +73.9 0.139579 +80.2 0.100497 +82 0.189827 +84.2 100 +85 0.22891 +93.8 0.128413 +95.1 0.094914 +95.8 0.011166 +98 0.10608 +99.4 0.016749 +112 0.295908 +126 0.195411 +129.9 0.100497 +135.9 0.022333 + +# SampleName = 2-Amino-2-methylbutanoate +# InChI = InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) +# InChIKey = GCHPUFAZSONQIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001000010000000010000001101100000011001000010000000100000000110100111111110010000000000000000000000000000 +36.1 0.227376 +44.2 0.181901 +45.2 0.341064 +50.3 0.522965 +55.1 4.820373 +57.2 0.56844 +58.2 0.09095 +59.3 1.13688 +72.2 100 +73.3 0.659391 +83 8.481128 +86.2 0.250114 +90.2 0.773079 +100.9 7.799 +118 5.138699 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.31902600001695 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +72.6 0.209059 +75.4 0.10453 +96.7 0.487805 +121.2 0.174216 +135.9 0.662021 +137.9 0.313589 +147 0.418118 +148.3 0.209059 +149 0.418118 +150.3 0.209059 +153.3 0.348432 +162.1 0.696864 +192.4 0.452962 +194.2 0.174216 +195.1 0.209059 +206.3 1.358885 +212.8 0.452962 +230.3 0.10453 +234.2 1.986063 +235 0.87108 +235.5 0.174216 +252.4 100 +253.1 4.738676 +341.4 0.940767 +341.9 0.278746 +343.2 2.752613 +360.5 0.209059 +415.2 0.10453 +431.1 0.174216 +464.8 1.811847 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -71.27322399998093 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +39.2 0.250817 +41 0.083606 +42.3 0.114008 +43.1 0.44083 +44.1 0.357224 +45.1 0.083606 +53.1 0.311621 +56.1 1.710116 +57.2 1.649312 +58.1 0.668845 +58.9 0.136809 +60.1 0.205214 +61 0.083606 +61.4 0.060804 +63.3 0.15201 +65.1 98.5331 +65.9 2.135745 +67 0.273619 +69.8 0.980467 +70.8 0.091206 +73.5 0.167211 +74.2 0.022802 +76.1 0.28882 +77.1 0.182412 +78 0.334423 +79.2 0.539637 +80 27.088242 +84.3 0.038003 +85.2 0.045603 +88.1 0.418028 +90.2 3.139013 +92.1 100 +93.1 25.233716 +98.9 0.030402 +105 0.623242 +106.3 0.874059 +107.2 14.904614 +108.2 0.129209 +110 0.167211 +115.7 0.083606 +117 3.792658 +118.2 0.433229 +124.9 0.045603 +131.9 0.14441 +132.7 0.699248 +133 3.192217 +134.2 24.390059 +135.1 0.220415 + +# SampleName = 3-Amino-1,2-propanediol +# InChI = InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2 +# InChIKey = KQIGMPWTAHJUMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 92 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000001000010100100010000100100000000010001000011000001100000000100111011111010010000000000000000000000000000 +13.9 2.985075 +29.9 5.970149 +30.3 31.343284 +42.9 8.955224 +44.1 91.044776 +56.3 100 +56.5 17.910448 +57.4 8.955224 +73.3 5.970149 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +40.9 0.337566 +43 0.192895 +49.9 0.128597 +55.3 1.430638 +59.1 0.916251 +59.8 0.080373 +63.7 0.064298 +67 1.703906 +68.1 3.005948 +69.1 90.982157 +69.9 0.562611 +71.2 2.395113 +72.1 1.832503 +73.1 15.978139 +73.9 0.160746 +77 0.450088 +79.1 38.707603 +80.2 0.080373 +81 0.160746 +81.4 0.064298 +83.1 0.225044 +84.2 1.559235 +84.9 0.884102 +86.1 2.202218 +87.2 4.082945 +87.7 0.128597 +89.9 0.20897 +96.1 30.814982 +97.1 34.737181 +100.2 0.514387 +110.9 0.048224 +112.8 0.096448 +114.2 100 +115.3 16.68542 +132.1 11.750522 + +# SampleName = Norvaline +# InChI = InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = SNDPXSYFESPGGJ-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259199999407 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101100100011001000010000000100000001100100111111110010000000000000000000000000000 +59.3 0.194558 +68 0.008221 +70.3 0.063026 +71.8 0.016442 +98.2 0.021922 +116.2 100 +133.8 0.021922 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.5 +# NumPeaks = 107 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +43.9 2.661064 +44.1 2.380952 +46.2 0.280112 +53.3 1.120448 +55.3 4.761905 +56.1 17.507003 +57.3 8.543417 +60.2 64.145658 +61.2 2.521008 +64.8 1.120448 +67.3 4.621849 +68 57.282913 +69.3 25.490196 +70.1 18.067227 +71.1 8.823529 +72.1 55.742297 +73 11.064426 +74 23.389356 +78.4 0.420168 +80.2 15.686275 +80.9 24.509804 +82.2 40.336134 +83.4 15.12605 +84.1 100 +85.1 28.431373 +86 40.056022 +87.3 3.641457 +88.2 3.641457 +90.3 17.927171 +90.9 1.40056 +92.2 9.803922 +93 2.380952 +94.4 10.644258 +95.1 4.201681 +96.2 52.521008 +96.9 16.106443 +97.9 33.053221 +99 4.061625 +100.1 8.543417 +100.7 3.641457 +101.9 48.59944 +102.7 1.540616 +103.3 0.980392 +104.1 0.840336 +105.9 3.221289 +107.3 1.960784 +107.9 15.406162 +109.1 18.207283 +110.3 49.019608 +111.2 36.414566 +112.4 8.123249 +114 11.204482 +116 12.605042 +118 4.341737 +118.5 0.840336 +120.2 2.380952 +121.2 3.641457 +122.3 8.543417 +123 4.481793 +124.3 11.62465 +126.2 23.529412 +127.9 11.204482 +128.7 1.680672 +131.8 0.840336 +132.9 1.680672 +135.1 7.002801 +136.2 7.703081 +137.8 2.240896 +138.3 3.781513 +140.4 4.761905 +142.4 5.602241 +144.3 13.165266 +145 18.627451 +146.1 6.862745 +146.9 1.40056 +148.1 0.980392 +149.3 1.120448 +150 4.341737 +152.1 4.621849 +153.4 2.521008 +154.3 3.221289 +157.1 1.120448 +157.8 1.680672 +160.1 0.70028 +162.3 6.582633 +163.3 32.352941 +164.3 4.201681 +166.9 1.120448 +168.2 4.901961 +173.3 1.960784 +174.5 0.70028 +176.2 1.260504 +181.3 1.960784 +185.3 0.980392 +186.9 0.840336 +199.3 5.462185 +200.4 1.680672 +201.5 1.820728 +206.1 0.420168 +212.3 0.560224 +215.9 0.280112 +217.3 11.064426 +217.8 1.120448 +225.5 1.40056 +229 0.420168 +253.1 1.40056 +271.3 0.980392 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.0838319999948 +# MSLevel = MS2 +# IonizedPrecursorMass = 162 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +43.2 2.113459 +44.3 0.444939 +53.3 0.556174 +54 1.001112 +55.1 100 +56.3 47.942158 +67.1 2.002225 +68.1 1.779755 +69 3.448276 +70.1 56.062291 +70.8 2.224694 +72.9 3.670745 +79.9 0.889878 +81 2.224694 +83.4 0.444939 +84.8 1.223582 +98 23.136819 +98.7 1.446051 + +# SampleName = N1-Acetylspermine +# InChI = InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) +# InChIKey = GUNURVWAJRRUAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -233.58751599997163 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +69.1 0.073374 +81.2 0.01087 +83.8 0.008153 +86.8 0.004076 +99 0.008153 +100.2 0.059786 +111.1 0.006794 +112.2 0.141312 +118.3 0.01087 +119.8 0.008153 +121.3 0.006794 +123.3 0.03261 +127.2 0.183434 +129.4 1.653622 +130.4 0.036687 +131.2 0.008153 +138.7 0.006794 +141.8 0.006794 +154 0.014946 +154.4 0.01087 +158.7 0.004076 +159.9 0.07745 +163.2 0.031252 +171.2 1.347899 +181.2 0.014946 +185.2 0.008153 +191.6 0.006794 +192.7 0.042122 +195.3 0.03261 +196.1 0.006794 +199.2 0.027175 +205.5 0.01087 +209 0.012229 +210.2 0.038046 +213 0.019023 +216 0.101908 +224.7 1.301701 +225.5 0.059786 +227.2 1.979727 +228.4 0.388608 +245.4 100 +246.4 0.03261 +271.3 0.042122 +289.4 0.025817 +322.6 0.100549 +323.5 0.012229 +364.3 0.004076 + +# SampleName = MALEIC ACID +# InChI = InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H +# InChIKey = VZCYOOQTPOCHFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -3.6826079999912054 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +27.3 27.419355 +70.9 100 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446399999082 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +55.4 0.114181 +58.9 0.525234 +61 0.822106 +74.1 0.18269 +76.1 0.319708 +78 42.589632 +80.2 0.890614 +83.3 0.159854 +84.9 0.091345 +88.2 0.502398 +89 1.71272 +94.2 0.342544 +102.9 1.71272 +105 0.319708 +106.1 1.484357 +120.1 1.781229 +121 100 +138 9.65974 + +# SampleName = 3-Amino-1,2-propanediol +# InChI = InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2 +# InChIKey = KQIGMPWTAHJUMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 92 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000001000010100100010000100100000000010001000011000001100000000100111011111010010000000000000000000000000000 +30.2 2.562112 +43.9 19.099379 +45.1 1.009317 +56.3 52.251553 +57.1 4.347826 +60 1.086957 +74 100 +74.9 4.192547 +91.9 74.378882 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 94 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.1 59.649123 +94.1 100 +94.8 2.631579 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.0838319999948 +# MSLevel = MS2 +# IonizedPrecursorMass = 162 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +55.2 0.808423 +56.2 0.996428 +67 0.319609 +68.9 0.263207 +70 2.632074 +71.2 0.658018 +71.8 0.131604 +73.3 0.188005 +75.2 0.094003 +81 0.545215 +83 0.35721 +84.2 0.169205 +85.1 0.958827 +86.2 0.300808 +88.1 0.131604 +88.9 0.413612 +93.1 0.169205 +98 100 +98.9 3.233691 +99.9 0.319609 +100.3 0.131604 +101.7 0.808423 +102.4 0.319609 +108.9 1.316037 +112.8 0.112803 +116.2 33.408535 +117 0.037601 +125.9 0.319609 +127.1 4.173717 +144.2 16.600865 +145 2.368866 +162.3 4.079714 + +# SampleName = N8-Acetylspermidine +# InChI = InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13) +# InChIKey = FONIWJIDLJEJTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.73829199997704 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +30.3 0.065471 +41 0.152765 +43.1 0.213871 +44 0.052377 +47.8 0.013094 +55.3 0.794378 +57.3 0.039282 +58.3 27.672297 +60.1 2.138711 +69.1 0.31426 +70.2 2.697394 +72.1 75.326262 +72.8 0.043647 +73.8 0.078565 +75.1 0.589237 +77.1 0.021824 +78.8 0.026188 +80.9 0.043647 +82 0.117847 +83.1 0.08293 +84.1 52.930907 +86 0.021824 +87 0.065471 +87.3 0.065471 +88.9 0.026188 +90.9 0.039282 +93.1 0.069835 +94.9 0.056741 +95.8 0.165859 +97.2 0.104753 +98 0.45393 +98.9 0.606695 +100 1.750251 +101.3 0.165859 +107.1 0.069835 +107.4 0.043647 +109.2 0.091659 +109.9 0.301165 +112.3 56.675833 +114 100 +125.1 0.257518 +125.9 0.087294 +129 0.951508 +130.3 1.200297 +131 1.981581 +135.3 0.043647 +143.1 2.666841 +145 0.091659 +153 0.030553 +153.4 0.013094 +155.7 0.021824 +157.1 0.152765 +169.2 0.043647 +170.1 0.279342 +171.2 19.209114 +188.5 1.855004 + +# SampleName = ORTHO-AMINOPHENOL +# InChI = InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 +# InChIKey = CDAWCLOXVUBKRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984400000206 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000010000000010001100010101000100011000101110001110011111000000000000000000000000000 +59.8 3.636364 +60.9 5.454545 +65.2 100 +69.9 5.454545 +91.9 20 + +# SampleName = N-Acetylglucosamine 1-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 +# InChIKey = FZLJPEPAYPUMMR-FMDGEEDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.5437220000199 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000100000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +54.9 28.571429 +57.3 61.904762 +60.8 14.285714 +63.2 33.333333 +69.1 38.095238 +70.9 61.904762 +80.8 33.333333 +84 38.095238 +95.8 100 +98 19.047619 +112 95.238095 +117.5 19.047619 +138 85.714286 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.0838319999948 +# MSLevel = MS2 +# IonizedPrecursorMass = 162 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +41.2 0.657895 +43.1 3.289474 +43.7 1.535088 +55.1 100 +56.1 51.315789 +68.3 0.877193 +70 24.342105 +73 1.535088 +80.7 1.315789 +97.9 2.412281 +622.8 0.657895 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.91029599999138 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +43.1 0.964067 +70.1 100 +71.1 3.593339 +72.1 2.804557 +73.9 3.943909 +86.1 0.438212 +88.2 7.099036 +97.2 0.876424 +97.9 1.314636 +114 0.525855 + +# SampleName = 3-AMINOPROPIONITRILE +# InChI = InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 +# InChIKey = AGSPXMVUFBBBMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 71 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000010101000000000000000100010000001100000100010000000000000001000100001100101011010010000000000000000000000000000000 +33.3 100 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.31902600001695 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +73.2 1.408451 +74.9 0.518903 +88.4 0.370645 +97.2 4.37361 +121.2 0.74129 +135.9 11.341735 +137.8 0.667161 +138 0.222387 +146.8 1.186064 +148 0.296516 +149.1 0.518903 +162 10.896961 +188.3 2.446256 +192.6 8.302446 +206.1 10.155671 +216.4 0.889548 +219.3 0.370645 +225.4 0.815419 +234.2 13.269088 +252.4 100 +253.2 2.89103 +327.5 0.74129 +341.1 0.74129 +341.6 0.667161 +343.4 3.113417 + +# SampleName = 9-Amino-1,2,3,4-tetrahydroacridine +# InChI = InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) +# InChIKey = YLJREFDVOIBQDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010010000000000000000000001101010000000001100000011010011000001100000110110000011010101010000101101101100011010011101000000000000000000000000000 +39.1 0.024651 +55.3 0.003451 +58.7 0.001479 +61.4 0.002958 +69 0.012818 +73.8 0.005916 +79.1 0.007888 +81.2 0.003944 +89 0.005423 +99.1 0.005916 +99.9 0.00493 +100.4 0.002465 +121 0.024651 +123.1 0.055711 +131 0.00493 +139.2 0.010353 +143.7 0.00493 +144 0.019721 +144.9 0.002958 +149.2 0.001972 +149.4 0.002958 +157 0.010353 +157.2 0.00986 +158.2 0.026623 +160.7 0.001479 +166.9 0.018242 +170 0.006902 +171.2 0.223338 +181 0.006409 +181.9 0.019228 +183.1 0.033525 +195.4 0.005423 +197.4 0.067544 +199.4 100 + +# SampleName = N-Acetylglucosamine 1-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 +# InChIKey = FZLJPEPAYPUMMR-FMDGEEDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.5437220000199 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000100000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +50.3 20.20202 +54.8 5.050505 +57.1 54.545455 +62.8 7.070707 +69 5.050505 +71.3 100 +81.1 9.090909 +83.1 5.050505 +84.9 20.20202 +89.4 7.070707 +97.9 7.070707 +99 13.131313 +100.1 5.050505 +111.2 6.060606 +111.9 88.888889 +123.2 9.090909 +124.6 5.050505 +125.9 22.222222 +127.2 6.060606 +128.4 8.080808 +131.3 3.030303 +133.8 13.131313 +138.1 76.767677 +144.1 28.282828 +151.9 6.060606 +168.4 16.161616 +173.3 5.050505 +197.5 3.030303 +206.4 2.020202 +266.4 2.020202 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.91746799998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +50.1 0.022938 +68.2 0.022938 +69.4 0.011469 +71 0.022938 +78.2 0.048743 +82.2 0.068813 +84 0.220776 +88.1 0.011469 +89.3 0.048743 +90 0.020071 +96.3 0.017203 +101.2 0.407145 +110.5 0.011469 +111.2 0.151963 +112.2 0.286722 +113 0.028672 +126.8 0.031539 +129.2 1.201365 +130 0.203573 +140 0.022938 +141.2 0.028672 +144.8 0.014336 +147 0.212174 +150.1 0.151963 +152.8 0.005734 +155.2 0.060212 +156.5 0.014336 +158.4 0.086017 +163.2 0.057344 +165 0.040141 +168 0.186369 +169.3 0.040141 +171.2 0.229378 +182.1 0.020071 +183.3 0.275253 +186.2 0.120423 +189.5 0.037274 +200.3 3.409123 +201.2 2.981908 +218.3 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -71.27322399998093 +# MSLevel = MS2 +# IonizedPrecursorMass = 134 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +40.6 0.040713 +43.1 0.172246 +44.3 0.150324 +54.7 0.015659 +56.2 0.626351 +57 1.450002 +58.1 0.876891 +59.1 0.075162 +60.2 0.05324 +61.2 0.050108 +65.1 9.257461 +66.2 0.081426 +67.3 0.034449 +70.1 0.948921 +70.8 0.184773 +72.2 0.097084 +73.3 0.040713 +73.9 0.156588 +75.7 0.147192 +78.3 0.018791 +79 0.30378 +80.2 4.259184 +81.2 0.015659 +83 0.021922 +84.4 0.115875 +85 0.331966 +86.7 0.037581 +88.1 0.50108 +89.3 0.034449 +89.8 0.50108 +91.9 75.490902 +93.1 11.950769 +98.1 0.018791 +99.3 0.046976 +102.6 0.046976 +103.8 0.021922 +105 0.128402 +105.9 0.122138 +106.9 14.180577 +108 0.17851 +110.2 0.097084 +116.2 0.469763 +117.3 3.610911 +118.1 0.1973 +120 0.021922 +121.2 0.025054 +131.2 0.028186 +133 2.326892 +134.1 100 +135.3 0.206696 +149.4 0.025054 + +# SampleName = 9-Amino-1,2,3,4-tetrahydroacridine +# InChI = InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) +# InChIKey = YLJREFDVOIBQDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010010000000000000000000001101010000000001100000011010011000001100000110110000011010101010000101101101100011010011101000000000000000000000000000 +38.6 0.05486 +42.8 0.128006 +53.6 0.137149 +65.1 0.082289 +65.9 0.091433 +67.3 0.164579 +77.1 2.450398 +78.1 0.237725 +79.1 0.466307 +80.3 0.374874 +81.1 0.128006 +82.9 0.018287 +88.9 0.256012 +90 0.173722 +91 1.572643 +92.1 0.182866 +93.2 1.225199 +95.2 0.219439 +95.8 0.064003 +101.2 0.338301 +101.8 0.44802 +103 4.919082 +104.3 1.380635 +106.1 0.521167 +113.4 0.045716 +115.3 3.456158 +116.3 9.874737 +117.1 11.986834 +118.1 4.224193 +119.2 0.274298 +127.2 6.436866 +128.1 6.107708 +129 2.697266 +130.1 11.456524 +131.2 1.700649 +132.2 0.301728 +139.1 0.210295 +140.2 3.383012 +141.1 0.237725 +142.2 5.860839 +143.1 14.720673 +144.2 100 +145.1 1.490354 +146.1 0.44802 +151.3 0.118863 +152.1 0.210295 +153.3 0.539453 +154 2.834415 +155.3 1.856085 +156.3 4.626497 +157.3 10.880497 +158.2 13.340038 +159.3 0.173722 +161.1 0.146292 +165.4 0.466307 +166.2 1.179482 +167.4 6.071135 +168.4 1.554357 +169.2 3.419585 +170.3 6.427722 +171.2 84.264424 +172.3 1.956661 +173.3 0.064003 +178.1 0.118863 +179.2 0.173722 +180.3 3.309866 +181.2 5.504252 +182.2 16.064734 +183.2 24.805705 +184.3 0.493737 +194.4 0.237725 +195.4 6.83917 +196.6 1.014904 +197.3 21.52327 +198.5 0.923471 +199.4 28.106428 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.91746799998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +55.4 0.242302 +59.3 0.05048 +67.1 0.181726 +69.1 0.817769 +69.9 0.4947 +72.2 0.878344 +74 0.131247 +81.2 0.100959 +83.1 0.252398 +84.1 100 +85.3 1.019687 +87.9 0.070671 +89.1 0.524987 +89.9 0.05048 +95.3 0.181726 +97.8 0.060575 +99 0.363453 +101.2 1.857648 +101.9 0.595659 +104.7 0.060575 +109.3 0.111055 +111.4 0.66633 +112.3 1.595154 +113 0.353357 +119.7 0.05048 +123.6 0.070671 +126.2 0.656234 +127.4 0.05048 +129.1 18.334175 +130.2 18.202928 +131.3 0.030288 +136.8 0.131247 +137.9 0.565371 +141.2 0.656234 +143.3 0.080767 +147.1 1.857648 +150.3 0.100959 +153 0.383645 +157.9 0.05048 +161.9 0.030288 +165 0.837961 +166.4 0.040384 +174.3 0.05048 +183.3 0.17163 +184.3 0.070671 +189.4 0.100959 +189.9 0.070671 +201.1 0.555275 +218.3 0.282686 + +# SampleName = ACETANILIDE +# InChI = InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) +# InChIKey = FZERHIULMFGESH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990799998687 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010100001010000001000000101000100001000001000001110111111000000000000000000000000000 +41 1.225919 +43 2.276708 +45 11.208406 +50 3.677758 +54.8 1.050788 +57.1 37.65324 +59.1 5.429072 +60.9 5.429072 +62.9 13.835377 +66.9 0.875657 +69 100 +73.1 2.451839 +76.3 1.225919 +82.8 5.604203 +84.4 0.350263 +87 2.276708 +88.5 1.050788 +90.8 2.101576 +94 67.600701 +101.1 12.784588 +108.7 0.875657 +109 1.225919 +119.1 4.378284 +120.4 0.875657 +136.1 89.66725 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.91746799998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +42.8 0.487288 +55.2 1.038136 +56.3 3.411017 +60.1 0.127119 +67.1 3.559322 +68 0.063559 +69 0.614407 +70.1 0.550847 +72 0.402542 +74.1 0.508475 +80.1 0.105932 +81.2 0.275424 +82.1 0.487288 +84.3 100 +85.1 0.423729 +95.1 0.148305 +100.8 0.105932 +112.3 0.190678 +116.9 0.105932 +155.6 0.105932 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +39 3.633721 +41.3 100 +43.1 10.755814 +44 8.72093 +45 4.651163 +53 2.906977 +55.2 85.901163 +56.3 0.726744 +65.3 1.162791 +67.1 15.988372 +68 8.72093 +69.2 59.011628 +70 3.924419 +71.8 1.30814 +73 21.656977 +76.9 47.238372 +79 33.866279 +80.2 2.616279 +81.2 2.47093 +85.1 1.744186 +94.4 0.872093 +95.1 2.761628 +96.2 3.924419 +97.4 1.598837 +115.3 0.436047 + +# SampleName = 2-Amino-3-phosphonopropionate +# InChI = InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +# InChIKey = LBTABPSJONFLPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -21.28498599998352 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001000000000000001000001000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +70.9 0.255392 +78.3 2.298524 +90.7 0.368899 +94 0.141884 +95.1 0.510783 +97.7 0.170261 +105.4 0.141884 +106 0.510783 +107.2 0.510783 +108.4 0.170261 +110.3 0.255392 +111 0.056754 +113.9 0.113507 +124 17.763905 +135.1 1.929625 +138.1 2.809308 +152.2 89.046538 +153.1 14.84109 +170.1 100 + +# SampleName = 3-AMINOPROPIONITRILE +# InChI = InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 +# InChIKey = AGSPXMVUFBBBMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 71 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000010101000000000000000100010000001100000100010000000000000001000100001100101011010010000000000000000000000000000000 +53.6 100 + +# SampleName = ACETANILIDE +# InChI = InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) +# InChIKey = FZERHIULMFGESH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990799998687 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010100001010000001000000101000100001000001000001110111111000000000000000000000000000 +41.2 33.333333 +45.2 23.076923 +50.9 15.384615 +69.1 20.512821 +76.9 100 +94.1 23.076923 +107.6 7.692308 +108.9 10.25641 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.91746799998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +30.1 0.10395 +40.7 0.06237 +55.3 0.384615 +56.2 0.717256 +59.1 0.06237 +60.3 0.06237 +67.1 1.216216 +67.6 0.04158 +68.9 0.602911 +70 0.405405 +71.2 0.093555 +72.1 0.384615 +73.6 0.06237 +81.2 0.16632 +82.2 0.135135 +84.2 100 +85 1.060291 +88.9 0.155925 +95 0.343035 +98 0.12474 +99.1 0.22869 +101.1 0.2079 +101.9 0.22869 +111.1 0.280665 +112.1 0.43659 +113.1 0.072765 +125.7 0.04158 +129 1.683992 +130 2.224532 +150.1 0.114345 +159.9 0.08316 + +# SampleName = 2-Amino-3-phosphonopropionate +# InChI = InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +# InChIKey = LBTABPSJONFLPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -21.28498599998352 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001000000000000001000001000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +43 1.156812 +44.2 2.699229 +55.3 1.542416 +58.9 0.899743 +65 1.928021 +66.8 5.784062 +68.8 1.928021 +73.8 1.028278 +77.8 0.642674 +79.2 23.907455 +80.1 54.627249 +81.3 8.226221 +88.2 1.799486 +91 5.012853 +93.1 23.264781 +97 3.213368 +97.9 17.737789 +106 73.264781 +107.3 24.164524 +109.5 1.413882 +110.3 1.156812 +124.1 13.753213 +135.2 100 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.02606999998306 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +62.8 2.056555 +69.1 6.940874 +83.1 2.570694 +84.5 1.028278 +86.3 3.084833 +97.2 40.616967 +104.1 1.028278 +107.6 1.028278 +110.2 100 +124.2 1.285347 +127.1 4.884319 +128.5 0.771208 +154.9 1.285347 +170.1 11.568123 +178.3 2.827763 +195.5 1.285347 + +# SampleName = 5-AMINOVALERIC ACID +# InChI = InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +# InChIKey = JJMDCOVWQOJGCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001001011000001100000001100101111111010010000000000000000000000000000 +29.3 0.774693 +39 3.098773 +40.9 3.550678 +43 5.164622 +43.9 2.388638 +44.9 4.131698 +53.2 4.260813 +55.2 100 +56.2 44.996772 +57.3 1.936733 +59.2 22.014203 +62.2 0.258231 +71.9 2.32408 +82.1 0.58102 +83 1.032924 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -61.43681199999662 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +40.1 0.509554 +43.1 2.165605 +55.3 100 +58.4 1.656051 +65.1 1.273885 +67.1 1.656051 +68.3 5.095541 +82.1 29.808917 +92.8 1.401274 +110 40.127389 +128 2.675159 + +# SampleName = a-Aminoisobutyrate +# InChI = InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +# InChIKey = FUOOLUPWFVMBKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +41.1 2.8125 +43.2 2.083333 +44.8 3.645833 +58.1 100 +59.1 12.1875 +68.8 1.041667 + +# SampleName = N-Acetylputrescine +# InChI = InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) +# InChIKey = KLZGKIDSEJWEDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110000000100010001011100011110010001001010000001100100001100101011110110010000000000000000000000000000 +30.2 0.451574 +38.9 0.0337 +41.4 0.053919 +42.9 3.235155 +44 0.114578 +53.2 0.053919 +55.3 5.08863 +60.2 3.949585 +68.1 0.336995 +69.3 0.438094 +69.9 0.222417 +71.5 0.849228 +72.1 100 +78.9 0.626811 +82.5 0.053919 +85.9 0.087619 +95.9 0.289816 +97.3 0.107839 +114.4 6.463571 +131.1 0.0337 +462.4 0.02022 + +# SampleName = 5-Aminolevulinate +# InChI = InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) +# InChIKey = ZGXJTSGNIOSYLO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100010000100010000000100000100011001001011000101100000011100111111111010010000000000000000000000000000 +38.8 5.185185 +41 15.555556 +43 5.925926 +45 7.407407 +53.1 14.814815 +54.3 6.666667 +55 100 +68.3 9.62963 + +# SampleName = Acetylcholine +# InChI = InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 +# InChIKey = OIPILFWXSMYKGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000001101100110100011001000001000001001000001110001111111110010000000000000000000000000000 +43.1 0.247226 +49.6 0.023545 +55.2 0.044148 +60.2 2.422227 +69 0.105954 +70.9 0.091238 +72.1 0.035318 +83.2 0.300203 +84.9 0.011773 +85.9 0.085352 +87.2 100 +90.8 0.023545 +93.2 0.070636 +110.3 0.020602 +111.3 0.226624 +114.1 0.082409 +129.1 0.235453 +146.2 8.797127 + +# SampleName = N-Acetylmethionine +# InChI = InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +# InChIKey = XUYPXLNMDZIRQH-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -68.89027599996211 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001001000010101111010000000000001011100111110001001000010000001100000011010001111111110010000000000000000000000000000 +39.1 3.125 +40.9 0.78125 +43.1 11.71875 +44.3 0.78125 +44.7 0.78125 +55.4 2.8125 +56.2 62.5 +59 1.875 +61 100 +67 0.78125 +68.3 25.625 +70.7 0.625 +73.1 2.8125 +73.9 32.65625 +74.7 1.09375 +84.2 4.0625 +85.2 2.8125 +87.3 9.21875 +88.2 2.03125 +90.9 2.34375 +91.9 1.09375 +98 33.28125 +101.8 5 +104.2 5.9375 +105.2 7.03125 +114.8 0.625 +119.4 13.75 +132.9 2.34375 +142.1 4.375 +142.6 0.78125 +143.8 0.78125 +157.4 1.25 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -61.43681199999662 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +40.9 0.637281 +55.2 3.173128 +59 1.96495 +60 0.212427 +62.8 0.371747 +65.2 0.03983 +67.1 0.783324 +68.8 0.066383 +73 3.929899 +73.7 0.132767 +76.6 0.146044 +76.9 0.770048 +78 0.132767 +81.3 0.11949 +85.1 0.19915 +91 0.557621 +91.4 0.15932 +95.2 0.929368 +100.3 0.03983 +109.1 0.597451 +110.1 100 +112.9 0.132767 +120.6 0.026553 +127.1 73.353691 +128.2 14.285714 + +# SampleName = Allocryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = HYBRYAPKQCZIAE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.89883599996347 +# MSLevel = MS2 +# IonizedPrecursorMass = 370 +# NumPeaks = 170 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001001101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +44 6.219886 +58.2 1.138852 +62.8 0.21901 +68.7 0.21901 +74.9 0.306614 +76.2 0.262812 +76.8 0.350416 +78.9 0.43802 +83.3 1.445466 +91.2 4.905826 +93.1 0.65703 +95.8 0.131406 +100.2 0.788436 +100.5 0.481822 +101.8 0.394218 +103 1.182654 +103.5 0.175208 +105.1 3.109943 +107.2 1.357862 +108.2 0.87604 +110.2 0.394218 +115.3 0.306614 +117.3 0.569426 +119.1 4.380201 +120.2 1.795883 +121.3 2.934735 +122.3 2.058695 +123.1 1.576873 +124.1 0.131406 +130 0.87604 +131.2 3.810775 +132.2 1.31406 +135.1 7.577749 +135.9 5.65046 +137.4 2.365309 +138.2 5.781866 +143 0.87604 +145 0.525624 +147.1 1.752081 +148.3 3.372755 +149.4 21.462987 +150.2 5.957074 +151.3 12.39597 +153.3 8.585195 +156.4 0.21901 +158.4 0.481822 +159.2 6.570302 +160.1 3.416557 +161.1 4.204993 +162.1 2.847131 +163.2 8.541393 +164.1 0.613228 +165.5 18.353044 +166.4 14.148051 +173.4 1.138852 +174.1 2.190101 +175.4 2.102497 +176.1 2.890933 +177.5 2.014893 +178.3 1.971091 +179.3 3.197547 +181.1 4.161191 +185.2 0.481822 +186.5 0.394218 +187.4 1.533071 +188.3 100 +189.2 54.095488 +190.4 8.015769 +191.5 3.942181 +192.2 1.533071 +193 0.525624 +194.4 0.262812 +195.1 0.569426 +201.2 0.350416 +202.1 0.700832 +202.9 0.350416 +204.5 2.759527 +205.2 1.445466 +206.2 20.893561 +207.2 1.270258 +207.9 0.306614 +209.1 1.533071 +210.1 2.365309 +217.3 0.963644 +218.3 0.43802 +219.3 2.058695 +220.2 1.533071 +221.5 0.919842 +222.5 2.014893 +224 0.481822 +225.3 0.788436 +226.3 4.073587 +230.3 0.43802 +232.4 7.665353 +233.1 2.014893 +234.4 1.051248 +235.2 2.409111 +237.1 0.87604 +238.2 3.416557 +239.3 0.613228 +239.9 0.21901 +241.4 1.795883 +245.5 0.832238 +246.4 3.153745 +247.6 3.504161 +248.3 3.898379 +249.4 2.058695 +250.4 3.854577 +251.4 3.328953 +252.5 5.913272 +253.4 3.854577 +254.3 1.533071 +259.2 5.781866 +260.2 8.234779 +261.2 1.927289 +262.2 1.357862 +263.3 6.5265 +264.4 1.620675 +265.1 2.146299 +266.5 2.146299 +268.4 2.409111 +269.4 0.525624 +273.3 0.131406 +274.5 2.277705 +275.6 22.470434 +276.2 1.927289 +277.3 2.277705 +278.6 5.343846 +279.5 3.153745 +280.2 2.058695 +281.2 1.795883 +281.6 1.007446 +283.2 1.051248 +288.2 0.394218 +289.3 3.197547 +290.5 23.47788 +291.2 6.96452 +292.3 3.416557 +293.6 2.934735 +294.4 1.620675 +295.5 0.481822 +296.1 0.87604 +297.4 0.306614 +302.4 0.306614 +303.5 0.700832 +304.3 1.270258 +305.7 1.182654 +306.7 6.219886 +307.3 2.190101 +308.3 2.934735 +309.1 0.832238 +312.4 0.21901 +316.6 1.270258 +318.6 1.927289 +319.4 0.175208 +320.3 9.023215 +321.6 1.927289 +322.2 4.511608 +323.6 0.175208 +327.6 0.306614 +334.5 2.190101 +334.8 0.21901 +335.7 0.744634 +336.6 14.542269 +337.5 1.007446 +339.5 0.350416 +340.5 0.306614 +350.4 0.744634 +352.6 0.569426 +370 0.43802 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -61.43681199999662 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +40.9 0.436012 +55 0.718831 +60 0.329955 +70.7 0.047136 +73.2 0.094273 +73.9 0.129625 +80.9 0.353523 +82.2 1.685128 +84.8 0.058921 +91.7 0.141409 +95 0.20033 +108.3 0.058921 +110.1 100 +127.2 0.388876 +128 7.871789 + +# SampleName = N-Acetylmethionine +# InChI = InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +# InChIKey = XUYPXLNMDZIRQH-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -68.89027599996211 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001001000010101111010000000000001011100111110001001000010000001100000011010001111111110010000000000000000000000000000 +39 3.910615 +43 17.597765 +55.1 3.351955 +56.1 32.402235 +61.1 100 +65.1 2.234637 +68.1 20.111732 +73.2 3.351955 +73.9 13.128492 +78.8 2.234637 +81.7 1.117318 +85.4 1.396648 +87.1 3.631285 +91.3 3.351955 +91.8 2.234637 +98.2 4.189944 +105.3 5.307263 +119.3 2.793296 +141.9 1.675978 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -18.41986600004475 +# MSLevel = MS2 +# IonizedPrecursorMass = 367 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +35 0.386527 +41.8 0.552181 +59.2 1.049144 +71.1 0.110436 +78.9 100 +83.2 0.138045 +92.9 0.138045 +96.9 84.78741 +105.9 0.082827 +110 0.469354 +111.1 23.799006 +117.9 0.165654 +121.2 1.46328 +127.8 0.193263 +128.7 0.138045 +135.6 0.276091 +136.2 0.496963 +139 8.77968 +140.3 0.220872 +146 0.276091 +146.7 0.220872 +147.9 0.552181 +151.3 10.381005 +152.3 6.101601 +155.4 0.331309 +163.3 0.414136 +163.9 1.214798 +169.3 0.414136 +176.1 0.88349 +179.4 0.165654 +193.4 1.573716 +197.4 0.193263 +211.3 3.727223 +280.3 0.496963 +323.5 0.276091 + +# SampleName = 5-Aminoindole +# InChI = InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2 +# InChIKey = ZCBIFHNDZBSCEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000011000000000001000010001000000000000000110010000010101010000101000101100001010011101000000000000000000000000000 +35.2 15.750233 +36.1 1.39795 +50.3 0.27959 +55 0.83877 +58.9 0.186393 +68.9 1.211556 +73 10.531221 +73.8 4.287046 +75 0.372787 +78.8 0.27959 +83.2 18.173346 +83.8 0.745573 +87.8 3.261883 +88.3 1.211556 +92 1.11836 +96.7 0.931966 +97.7 0.83877 +98.7 0.652377 +101.1 5.591799 +115.2 2.050326 +116.1 100 +118.7 0.372787 +133.1 52.003728 + +# SampleName = 3-AMINOPROPIONITRILE +# InChI = InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 +# InChIKey = AGSPXMVUFBBBMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 71 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000010101000000000000000100010000001100000100010000000000000001000100001100101011010010000000000000000000000000000000 +29.3 0.594228 +35.1 0.509338 +38.9 1.358234 +71.1 100 +116.9 0.424448 + +# SampleName = 2-Amino-3-phosphonopropionate +# InChI = InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +# InChIKey = LBTABPSJONFLPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -21.28498599998352 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001000000000000001000001000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +43 4.508197 +55.3 9.42623 +65.2 5.737705 +66.1 1.229508 +67 12.704918 +69.4 4.098361 +77 27.04918 +79 94.262295 +80 100 +81 37.295082 +91.2 34.016393 +93.3 43.032787 +94.7 4.508197 +98.1 24.590164 +99 4.508197 +104.9 1.639344 +106.1 29.918033 +107.1 23.360656 +133.9 1.229508 +135 31.967213 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.31902600001695 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +137.8 0.265076 +141.5 0.463883 +147.9 0.530152 +148.5 0.198807 +171 0.132538 +194 0.265076 +197 0.463883 +212.3 0.596421 +212.8 0.861498 +219.3 0.72896 +231.5 0.927767 +234.3 2.186879 +252.3 87.673956 +253.3 12.392313 +296.9 0.265076 +327.4 0.397614 +341 0.331345 +343.2 0.795229 +428 0.331345 +430.4 0.265076 +431.6 3.313453 +447.5 4.771372 +464.7 100 + +# SampleName = N-Acetylglucosamine 1-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 +# InChIKey = FZLJPEPAYPUMMR-FMDGEEDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.5437220000199 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000100000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +50 12.5 +54 7.954545 +57.2 21.590909 +68 85.227273 +71.1 100 +77.2 5.681818 +85 43.181818 +86.2 27.272727 +99.2 4.545455 +105.8 15.909091 +107.8 3.409091 +112.1 92.045455 +124.3 3.409091 +127 23.863636 +129.4 5.681818 +131.4 3.409091 +138.1 43.181818 +141 12.5 +143.3 5.681818 +145.2 15.909091 +151.2 11.363636 +152.5 2.272727 +159 47.727273 +168.2 71.590909 +174.2 7.954545 +181.6 2.272727 +186.3 39.772727 +204.1 96.590909 +207 5.681818 +217.1 13.636364 +244.1 9.090909 +252.9 4.545455 +266 35.227273 +267.1 10.227273 +285.4 40.909091 +302.8 19.318182 + +# SampleName = Amifostine +# InChI = InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) +# InChIKey = JKOQGQFVAUAYPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -61.37596999997186 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000101000000000011101010101100000000101010100001100000100010101011110000001100100011100101011011010010000000000000000000000000000 +43.1 28.571429 +44 18.571429 +55.2 100 +57.3 14.285714 +57.5 4.285714 +66.9 17.142857 +69.3 35.714286 +69.5 7.142857 +70.1 4.285714 +78.1 4.285714 +80.2 10 +83.3 14.285714 +92.4 5.714286 +93.1 11.428571 +96.2 11.428571 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 94 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +44.2 100 +45 56.923077 +51.3 20 +61.2 7.692308 +65.1 6.153846 +77.1 44.615385 +92.7 4.615385 + +# SampleName = O-Acetylcarnitine +# InChI = InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1 +# InChIKey = RDHQFKQIGNGIED-QMMMGPOBSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.31047609072743 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000100100000011001000001000101111000010110011111111110010000000000000000000000000000 +43 0.337191 +54.8 0.006938 +57.1 0.492604 +58.1 0.127661 +59.2 0.135986 +60.1 3.47598 +61.3 0.016651 +67.2 0.019427 +69 0.026365 +74.1 0.00555 +80.9 0.022202 +82.8 0.011101 +84.2 0.435712 +84.9 100 +88.6 0.00555 +95.1 0.015264 +95.5 0.009713 +96.4 0.006938 +97 0.009713 +98.1 0.033303 +99.7 0.006938 +101.9 0.006938 +102.9 0.081869 +104.8 0.009713 +106.9 0.015264 +108.8 0.024977 +114.3 0.00555 +117.9 0.002775 +128 0.016651 +129 0.439875 +131.6 0.011101 +141.9 0.006938 +144.2 1.563844 +145.1 0.505093 +157.3 0.00555 +159.3 0.022202 +162.1 0.03469 +171.4 0.006938 +186.4 0.002775 +204.2 0.421836 + +# SampleName = 5-Amino-4-imidazolecarboxamide +# InChI = InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) +# InChIKey = DVNYTAVYBRSTGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -61.43681199999662 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000010000000000010000000001011110011000000010011100000000000010000001011110001000010101010100101000101100001110011011000000000000000000000000000 +40.7 0.172951 +55.3 21.238326 +66.9 0.484262 +68.1 1.003113 +78.4 0.13836 +81.1 1.141474 +82.2 22.62193 +93.1 0.726392 +109.1 0.518852 +110.3 100 +128.2 5.880318 +167.8 0.276721 + +# SampleName = Allocryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = HYBRYAPKQCZIAE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.89883599996347 +# MSLevel = MS2 +# IonizedPrecursorMass = 370 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001001101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +62.7 0.003823 +68.1 0.022939 +76.1 0.021028 +82.2 0.082199 +86.1 0.021028 +89.9 0.026763 +100.1 0.445404 +105.3 0.036321 +118.1 0.015293 +120.6 0.013381 +122.3 0.105138 +128.7 0.01147 +133.1 0.116608 +135.2 0.030586 +136 0.021028 +148.9 0.120431 +151.4 0.017204 +153 0.019116 +154 0.019116 +161.1 0.019116 +162.5 0.005735 +165.4 0.072641 +168.1 0.017204 +178 0.061171 +178.6 0.01147 +181.1 0.183514 +186.8 0.009558 +188.3 1.108732 +189.4 0.196896 +190.2 0.143371 +191.2 0.057348 +192.1 0.05926 +197.3 0.009558 +204.1 0.05926 +206.2 0.445404 +209.1 0.009558 +217.7 0.017204 +222.4 0.036321 +236.9 0.013381 +241 0.015293 +252.6 0.024851 +253.4 0.013381 +259.1 0.024851 +260.2 0.185426 +263.8 0.013381 +265.5 0.005735 +269.4 0.034409 +277.2 0.01147 +278.9 0.005735 +280.7 0.01147 +281.7 0.007646 +290.2 0.170133 +291.3 0.017204 +291.7 0.017204 +299.5 0.036321 +306.3 0.043967 +309.2 0.045879 +311.4 0.034409 +317.6 0.009558 +321.6 0.256155 +322.7 0.040144 +323.5 0.030586 +324.6 0.01147 +327.3 0.028674 +334 0.013381 +336.4 0.021028 +337.5 0.040144 +339.4 0.160575 +340.1 0.030586 +350.1 0.015293 +352.7 1.452822 +370.4 100 + +# SampleName = 4-Aminoindole +# InChI = InChI=1S/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2 +# InChIKey = LUNUNJFSHKSXGQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000010011000000000001000010001000000000000000110010000010101010000101000101100001010011101000000000000000000000000000 +39 1.595359 +51.2 1.37781 +61.8 0.652647 +62.9 46.990573 +63.9 1.522843 +65.1 4.568528 +66 2.683104 +67.1 7.396664 +72.7 0.145033 +75.7 0.435098 +76.6 2.828136 +77 43.002175 +78 9.427121 +79.2 14.068165 +80.2 5.076142 +87.9 0.725163 +89 100 +90.1 14.648296 +91.1 1.522843 +91.9 1.087745 +93.1 1.087745 +94.9 2.538071 +96.3 0.652647 +104.1 12.690355 +105 3.625816 +106.1 10.732415 +115.1 1.305294 +115.7 1.740392 +116.2 4.786077 +117 6.381436 +131.2 5.076142 +131.9 3.190718 + +# SampleName = N-Acetylmethionine +# InChI = InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +# InChIKey = XUYPXLNMDZIRQH-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -68.89027599996211 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001001000010101111010000000000001011100111110001001000010000001100000011010001111111110010000000000000000000000000000 +39.1 3.901895 +43.2 4.347826 +56 53.846154 +59.2 0.891862 +60.9 49.944259 +68.1 9.253066 +71.3 0.780379 +72.9 2.118172 +73.9 43.924192 +83.3 2.564103 +84.2 3.67893 +85 3.455964 +86.7 6.465998 +88.2 4.459309 +89 0.668896 +90.9 1.337793 +93 0.334448 +95.1 0.557414 +98.1 100 +98.9 0.557414 +101 1.22631 +102 19.175028 +104.1 64.882943 +104.9 7.134894 +111.4 3.232999 +115.1 2.45262 +116.9 1.114827 +119.2 17.837235 +127.8 0.557414 +130.6 0.557414 +133 23.299889 +142.1 3.121516 +144.3 12.374582 +150.2 4.570792 +157.1 5.462653 +159.8 1.22631 +175.4 4.013378 +192.4 1.560758 + +# SampleName = 4-Nitrophenyl phosphate +# InChI = InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H +# InChIKey = XZKIHKMTEMTJQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.002458000021534 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000010000001000001110000000000000000000000100000001000100000110000010010101100110101100110011010101010001111011111000000000000000000000000000 +59.2 0.007657 +79 37.278575 +93.3 0.104651 +157.1 0.063811 +158.1 0.14549 +171.2 0.022972 +185.1 3.81847 +218.2 100 + +# SampleName = 4-Nitrophenyl phosphate +# InChI = InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H +# InChIKey = XZKIHKMTEMTJQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.002458000021534 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000010000001000001110000000000000000000000100000001000100000110000010010101100110101100110011010101010001111011111000000000000000000000000000 +45.7 0.025518 +78.9 100 +108 0.105716 +137.7 0.109361 + +# SampleName = ACETANILIDE +# InChI = InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) +# InChIKey = FZERHIULMFGESH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990799998687 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010100001010000001000000101000100001000001000001110111111000000000000000000000000000 +41.1 26.811594 +42.9 12.318841 +45 18.115942 +57.5 10.144928 +65.2 21.014493 +67 5.072464 +68.1 6.521739 +68.9 9.42029 +77.2 100 +90.8 6.521739 +92.3 2.898551 +92.9 13.043478 +94.3 38.405797 +108.9 31.884058 +120.3 24.637681 +135.8 16.666667 + +# SampleName = N-Acetyl-b-alanine +# InChI = InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) +# InChIKey = LJLLAWRMBZNPMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110000100100010001011100011110001001000011000001100000011000001111111110010000000000000000000000000000 +30 2.097902 +42.9 30.06993 +44.8 5.244755 +55.2 73.426573 +56.9 1.748252 +59.1 13.986014 +60 9.090909 +67.5 1.748252 +68.9 56.293706 +70 3.496503 +72 100 +73.2 17.132867 +76.9 1.398601 +78.9 3.146853 +83.1 7.342657 +86 5.594406 +90.2 11.888112 +95.8 1.748252 +97 9.090909 +100.2 5.244755 +115.3 9.79021 + +# SampleName = 3-Amino-1,2,4-triazole +# InChI = InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2 +# InChIKey = KLSJWNVTNUYHDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.87212799999463 +# MSLevel = MS2 +# IonizedPrecursorMass = 85 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000100000000000010001000001010110011000000000101000000000100000000000001110100000010101010000101000101100001010011001000000000000000000000000000 +42 13.084112 +43.1 100 +57.9 10.280374 + +# SampleName = N-Acetyl-L-Leucine +# InChI = InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +# InChIKey = WXNXCEHXYPACJF-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46933999998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100101010001001000010000000101000010010000111111110010000000000000000000000000000 +66.8 0.621601 +69.3 6.293706 +71.3 1.709402 +72.1 0.932401 +73.7 3.341103 +75.3 1.010101 +79.3 0.854701 +81.2 2.719503 +82.3 0.3885 +83.2 3.729604 +85 0.777001 +86.2 100 +87 0.4662 +88.9 0.2331 +93.2 1.398601 +95.2 1.864802 +95.8 1.243201 +97.1 7.381507 +98.1 0.4662 +99.1 1.631702 +100.9 0.621601 +109 0.777001 +111.1 5.205905 +113.3 0.3108 +114 17.016317 +114.8 0.777001 +121.2 3.962704 +128.3 16.317016 +131.8 20.43512 +139.1 10.10101 +142.1 0.777001 +157.1 8.158508 +174.4 7.614608 + +# SampleName = ORTHO-AMINOPHENOL +# InChI = InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 +# InChIKey = CDAWCLOXVUBKRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984400000206 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000010000000010001100010101000100011000101110001110011111000000000000000000000000000 +40.2 0.521173 +45.8 0.390879 +50.2 3.387622 +54.8 0.130293 +56.9 0.325733 +60.2 4.429967 +61.1 15.570033 +69.4 0.586319 +75.3 0.325733 +78 92.117264 +92.3 0.846906 +93 1.758958 +110.2 100 + +# SampleName = 3-AMINOPROPIONITRILE +# InChI = InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 +# InChIKey = AGSPXMVUFBBBMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 71 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000010101000000000000000100010000001100000100010000000000000001000100001100101011010010000000000000000000000000000000 +28.6 28.571429 +42.6 100 + +# SampleName = 5-AMINOVALERIC ACID +# InChI = InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +# InChIKey = JJMDCOVWQOJGCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001001011000001100000001100101111111010010000000000000000000000000000 +29.1 4.901961 +39.2 9.313725 +41 15.196078 +42.9 10.294118 +43.9 5.882353 +44.8 16.176471 +53.1 13.235294 +55.2 100 +55.9 39.215686 +59.3 13.72549 + +# SampleName = Oxamate +# InChI = InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6) +# InChIKey = SOWBFZRMHSNYGE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -4.016955999986749 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000000010010000000000000010000001000011001000010000100100000010100100101111010010000000000000000000000000000 +41.9 20.869565 +44.3 94.782609 +60.3 3.478261 +88 100 + +# SampleName = N-Acetyl-L-Leucine +# InChI = InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +# InChIKey = WXNXCEHXYPACJF-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46933999998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100101010001001000010000000101000010010000111111110010000000000000000000000000000 +41.1 10.576923 +43 54.807692 +44 46.153846 +55.3 34.615385 +57.1 11.538462 +59.2 4.807692 +67.3 8.653846 +69.2 62.5 +73.6 5.769231 +77 10.576923 +79.1 11.538462 +80.8 10.576923 +83.3 9.615385 +86.2 100 +90.9 12.5 +92.1 5.769231 +92.8 11.538462 +95.4 8.653846 +105.7 3.846154 +117 9.615385 +118 5.769231 +144.2 10.576923 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.504767999967044 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +45.9 0.027369 +53.9 0.038893 +70.8 0.015845 +72.3 0.023048 +72.7 0.004321 +79.6 0.007202 +83.2 0.008643 +85.1 0.011524 +87.2 0.047536 +89 0.689993 +91.5 0.008643 +101 0.121001 +102.9 4.85732 +107.1 0.50417 +113 0.208871 +116.2 0.066262 +117.3 0.139727 +119.9 0.033131 +122.4 0.024488 +131 15.527002 +133.9 0.50417 +135.2 0.328431 +143.9 0.007202 +145.1 0.057619 +146.1 0.007202 +147.8 0.025929 +149.4 0.132525 +162.2 0.220394 +163.2 100 +171.3 0.004321 +180.1 20.596073 +195.1 0.005762 +217.3 0.011524 +235.1 0.005762 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.02606999998306 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +62.9 2.272727 +69 2.525253 +77 1.262626 +80.6 1.010101 +97.2 35.353535 +110.1 100 +125.9 2.272727 +127.1 30.555556 +128 11.616162 +131.7 0.505051 +142.3 2.020202 +142.5 0.757576 +149.2 1.515152 +152.4 4.040404 +160.2 3.030303 +164 0.757576 +170.5 16.161616 +178.1 4.292929 +186.8 1.262626 +188.3 5.555556 +197.4 1.262626 +206.3 9.090909 +223.9 1.767677 + +# SampleName = 5-AMINOVALERIC ACID +# InChI = InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +# InChIKey = JJMDCOVWQOJGCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001001011000001100000001100101111111010010000000000000000000000000000 +29.4 0.10068 +39 0.251699 +41.2 1.107475 +43 2.768689 +44.2 1.963252 +44.9 0.704757 +53 0.880946 +55.3 100 +56.2 47.671785 +57.2 2.39114 +58.3 0.226529 +59 28.416813 +70.1 0.176189 +72 6.468663 +72.8 0.377548 +73.4 0.10068 +79.9 0.05034 +81.2 0.07551 +82 1.258495 +83 10.722376 +86.2 0.931286 +100.2 1.082306 +101 3.951674 +118.3 0.125849 + +# SampleName = O-Acetylcarnitine +# InChI = InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1 +# InChIKey = RDHQFKQIGNGIED-QMMMGPOBSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.31047609072743 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000100100000011001000001000101111000010110011111111110010000000000000000000000000000 +41.1 0.034086 +43.1 2.365033 +44.9 0.062928 +55.4 0.015732 +57.2 2.876321 +58.2 0.734157 +59.2 0.574215 +60.2 4.635675 +61.2 0.062928 +66.9 0.03933 +69.1 0.031464 +69.4 0.018354 +80.9 0.03933 +82.9 0.020976 +84.1 3.287973 +85 100 +90.7 0.020976 +95.8 0.020976 +98.1 0.03933 +99.8 0.010488 +101.9 0.034086 +103.1 0.073416 +108.1 0.01311 +116.8 0.010488 +129 0.479824 +132 0.018354 +143.8 0.068172 +144.2 0.39592 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -287.5331320000214 +# MSLevel = MS2 +# IonizedPrecursorMass = 540 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +162.9 0.488998 +170.2 2.526487 +181.4 0.407498 +198.9 1.548492 +201.6 0.325998 +202.6 0.325998 +209.4 0.407498 +217.5 3.91198 +235.6 0.325998 +271.4 1.95599 +323.1 0.651997 +330.4 0.733496 +343.2 1.548492 +344.3 4.808476 +361.3 6.356968 +362.5 1.385493 +378.5 38.630807 +379.5 2.118989 +523.6 7.171964 +540.6 100 +541.2 0.814996 + +# SampleName = Allocryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = HYBRYAPKQCZIAE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.89883599996347 +# MSLevel = MS2 +# IonizedPrecursorMass = 370 +# NumPeaks = 163 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001001101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +43.8 1.427777 +54.9 0.092713 +58.3 0.482106 +63.1 0.185426 +63.9 0.037085 +74.7 0.166883 +80.8 0.222511 +83.1 0.463564 +89.4 0.092713 +91.1 0.648989 +93.3 0.203968 +95.2 0.203968 +98.4 0.037085 +100 1.501947 +101.2 0.14834 +102.9 0.129798 +105 1.631745 +110 0.111255 +111.3 0.166883 +119 1.149638 +120.1 0.426479 +121.2 1.260894 +123.1 0.704617 +129.8 0.222511 +130.9 0.630447 +132.1 0.667532 +135 4.672724 +136.1 1.946968 +138.3 1.946968 +140.3 0.07417 +143.2 0.315223 +145 0.222511 +146.9 0.352309 +148 0.834415 +149.3 10.439459 +150.2 2.132394 +151.1 8.677916 +153.3 7.917671 +157.9 0.111255 +159.3 1.724458 +160 1.242351 +161 1.576117 +162.1 1.372149 +163.1 3.727054 +164.2 0.296681 +165.3 18.765066 +166.3 9.252735 +167 0.037085 +171.4 0.07417 +172.4 0.185426 +173.3 0.611904 +174.4 0.426479 +175 2.058224 +176.1 2.262192 +177 2.558873 +178.2 2.929724 +179.1 2.280734 +181.1 15.408863 +185.2 0.203968 +186.2 0.166883 +187.2 1.705915 +188.2 100 +189.3 56.499166 +190.2 9.753384 +191.2 6.415724 +192.2 2.54033 +193.2 1.112553 +195.2 0.14834 +196.7 0.055628 +200.3 0.445021 +201.3 0.203968 +202.4 0.407936 +203.2 0.222511 +204.3 3.986649 +206.2 32.171333 +209.3 0.630447 +210.1 1.242351 +219.1 0.259596 +220.1 0.259596 +221.2 0.278138 +222.2 0.94567 +223.4 0.241053 +224.4 0.166883 +225.3 0.129798 +226.4 1.965511 +232.5 1.112553 +233.1 0.370851 +234.1 0.333766 +235.3 0.296681 +238.3 1.539032 +239.3 0.185426 +240 0.111255 +241.5 3.893937 +242.8 0.092713 +246.2 0.463564 +247.4 0.815872 +248.3 1.001298 +249.3 0.463564 +250.1 2.039681 +251.3 1.446319 +252.3 1.965511 +253.4 2.595958 +254.4 1.001298 +259.2 0.760245 +260.5 2.002596 +261.3 0.834415 +262.1 0.630447 +263.5 1.854256 +264.4 0.426479 +265.5 0.890043 +266.2 1.724458 +267.4 0.315223 +268.2 0.927128 +269.6 1.149638 +274.4 0.778787 +275.3 3.282032 +276.2 2.188022 +277.6 0.760245 +278.5 3.764139 +279.3 1.724458 +280.6 1.539032 +281.5 2.799926 +282 0.296681 +283.6 2.670128 +288.5 0.259596 +289.1 1.446319 +290.4 34.693121 +291.5 4.246245 +292.4 2.985351 +293.2 1.205266 +294.5 2.966809 +295.6 0.370851 +296.4 0.611904 +299.7 0.333766 +304.6 0.72316 +305.7 0.519192 +306.5 6.211756 +307.5 1.056926 +308.5 3.671426 +309.7 2.985351 +311.5 2.039681 +316.4 0.203968 +317.5 0.055628 +318.4 0.574819 +319.5 0.574819 +320.7 3.949564 +321.5 2.818468 +322.6 4.023734 +323.7 0.482106 +324.8 0.445021 +327.4 1.075468 +334.4 0.852958 +335.6 1.186724 +336.4 10.16132 +337.5 4.876692 +338 0.222511 +339.1 1.446319 +340.6 0.537734 +348.4 0.092713 +350.4 2.354905 +352.4 10.198405 +354.4 0.092713 +370.4 10.865937 + +# SampleName = PYRUVIC ACID +# InChI = InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) +# InChIKey = LCTONWCANYUPML-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.767987999988236 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000001001000000000100100000010000010100101100010000000000000000000000000000 +40.7 100 +43.2 100 + +# SampleName = 2-Amino-3-phosphonopropionate +# InChI = InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +# InChIKey = LBTABPSJONFLPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -21.28498599998352 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001000000000000001000001000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +67.3 0.155885 +68.9 0.584567 +70.3 0.116913 +72.5 0.194856 +83 1.01325 +89.1 0.233827 +91.2 0.623539 +92.8 1.441933 +95.1 0.974279 +97.2 1.208106 +98.8 0.194856 +105.8 11.06781 +107 0.740452 +107.4 0.116913 +109 0.779423 +111.2 0.428683 +124.1 100 +135.2 30.748246 +137.8 2.104443 +152.2 59.236165 +153.1 6.235386 +170.1 7.755261 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.02606999998306 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +68.9 3.484321 +82.9 1.74216 +97 19.512195 +104.7 4.181185 +109.9 45.644599 +126.2 3.832753 +127 100 +128.3 10.801394 +142.4 2.439024 +148.1 7.665505 +148.9 1.045296 +154.6 1.045296 +165.1 3.135889 +170 27.526132 +178.5 1.74216 +186.8 2.787456 +189.3 1.74216 +205 9.059233 +206 45.993031 +208.2 5.226481 +224 3.484321 +230.8 1.045296 +244.8 2.090592 +322.1 16.027875 +339.4 17.073171 + +# SampleName = Baclofen +# InChI = InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) +# InChIKey = KPYSYYIEGFHWSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -62.93230399998606 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101001001100000000100110010000100000000011001000011010001100001000101101111111011111000000000000000000000000000 +40.9 0.819672 +43.8 3.688525 +55 3.278689 +66.9 2.868852 +76.9 6.147541 +79.2 4.098361 +81.1 6.147541 +90.9 9.42623 +91.1 7.786885 +92.2 3.278689 +95.1 2.459016 +101.9 5.327869 +102.4 2.04918 +103.3 1.639344 +105.9 1.229508 +115.1 78.278689 +116.3 100 +118.3 9.42623 +119.3 8.196721 +124.9 8.606557 +143 7.786885 +144.1 12.295082 +151.2 6.147541 +152.5 1.229508 +177.9 0.819672 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +50.1 2.350877 +63.7 0.052632 +67.9 0.131579 +73 0.096491 +73.9 0.052632 +75.1 0.061404 +80.9 0.140351 +82.5 0.157895 +83.1 0.078947 +87.2 0.035088 +89 0.078947 +90.9 22.464912 +94.8 0.070175 +95.9 0.070175 +97.1 0.052632 +98.9 0.087719 +101.4 0.026316 +103 0.035088 +105.2 1.008772 +106 0.640351 +107.4 0.096491 +111 0.114035 +116.8 0.061404 +117.5 0.035088 +119.2 0.070175 +120.4 0.087719 +132.9 0.105263 +133.9 1.22807 +134.9 0.105263 +136.2 0.052632 +137.5 0.105263 +139.3 0.04386 +141.3 0.070175 +144.3 0.166667 +146.1 0.105263 +148.1 0.833333 +149.3 0.175439 +152 1.236842 +157.1 0.04386 +165.2 0.052632 +167.4 0.04386 +169.1 0.096491 +173.2 0.070175 +176.8 0.070175 +184.1 0.245614 +191.4 0.429825 +191.6 0.131579 +194.2 0.078947 +199.3 0.061404 +208.5 0.052632 +209.2 2.45614 +226.2 100 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.02606999998306 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +69 0.838223 +126.7 4.358759 +141.8 1.927913 +170.2 5.699916 +189.1 1.257334 +195.1 1.005868 +206.4 0.922045 +208 3.017603 +219.3 1.257334 +222.8 0.251467 +224.1 0.670578 +235 2.263202 +241 0.586756 +263.3 2.598491 +275.4 0.335289 +279.4 2.095557 +303.9 0.502934 +307.3 0.502934 +322.4 2.766136 +339.3 100 +340.2 0.502934 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.88324799998645 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +73.9 0.473934 +81 1.350711 +86.2 0.805687 +105.1 0.236967 +114.9 0.07109 +116 0.21327 +120.2 100 +121.2 0.473934 +123 0.094787 +129.2 0.165877 +129.9 0.379147 +132.1 1.966825 +135.8 0.260664 +144.3 3.767773 +150.3 1.374408 +150.6 0.165877 +164.9 0.189573 +172.4 1.777251 +173.4 0.14218 +174.3 0.260664 +179 0.165877 +190.3 5.42654 +195.5 0.14218 +196.2 1.895735 +197.2 1.137441 +203.2 0.07109 +218.3 1.161137 +219.3 0.236967 +228.1 0.118483 +235.2 0.047393 +246.7 0.450237 +249.4 0.450237 +263.5 1.611374 +274.6 0.379147 +291.7 0.63981 +292.2 0.42654 +309.5 61.729858 + +# SampleName = 5-AMINOVALERIC ACID +# InChI = InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +# InChIKey = JJMDCOVWQOJGCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001001011000001100000001100101111111010010000000000000000000000000000 +55.2 0.115186 +56.3 0.3402 +57.1 0.026787 +59.2 0.099113 +60.1 0.026787 +71.7 0.053575 +73.8 0.016072 +82.2 0.267874 +83.2 1.617958 +88.9 0.029466 +90.2 0.053575 +100 12.536498 +101 42.859822 +118.2 100 +119 0.04286 +217.1 0.005357 + +# SampleName = 5-AMINOVALERIC ACID +# InChI = InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +# InChIKey = JJMDCOVWQOJGCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001001011000001100000001100101111111010010000000000000000000000000000 +40.9 0.042111 +43 0.856261 +44 0.505334 +55.2 40.216171 +56.3 31.793936 +57.1 1.137002 +59.2 13.559798 +61.9 0.098259 +70.1 0.084222 +72.1 5.137563 +73.1 0.659742 +75 0.042111 +76 0.042111 +82.2 5.86749 +83.1 60.457608 +86 0.449186 +88.1 0.168445 +88.9 0.168445 +89.7 0.112296 +100.1 26.558113 +101 100 +118.1 6.246491 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.88324799998645 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +73.8 0.107677 +75 0.053839 +80.7 0.312264 +98.9 0.086142 +120.2 1.076774 +121.3 0.193819 +128.8 0.032303 +136.3 0.301497 +157.4 0.043071 +162.4 0.032303 +174.3 0.118445 +175.1 0.064606 +179 0.204587 +187.3 0.129213 +189.3 0.226123 +191.3 0.09691 +195.2 0.064606 +197.3 0.732206 +201.2 0.043071 +203.5 0.064606 +218.2 0.463013 +219.3 0.139981 +232.9 0.226123 +236.7 0.053839 +247.3 0.161516 +249.2 0.43071 +254.1 0.150748 +256.3 0.09691 +268.5 0.129213 +271.1 0.193819 +273.8 0.064606 +277.6 0.075374 +291.5 0.258426 +292.3 0.172284 +309.5 100 + +# SampleName = N-Acetyl-b-alanine +# InChI = InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) +# InChIKey = LJLLAWRMBZNPMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110000100100010001011100011110001001000011000001100000011000001111111110010000000000000000000000000000 +41.2 13.970588 +43.2 48.529412 +45.2 5.882353 +55 100 +59.1 15.441176 +60.1 9.558824 +68.9 16.911765 +70.1 2.941176 +72 35.294118 +76.7 5.882353 +83 2.205882 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +80.2 0.009047 +109.4 0.059214 +120.7 0.018916 +124.3 0.032897 +126.1 0.05099 +137.1 0.00329 +149.1 0.011514 +150.2 0.018916 +151.2 0.002467 +153.3 0.037831 +154.8 0.00329 +159.1 0.00329 +162 0.018093 +163.8 0.004934 +168.3 0.0477 +170.1 0.263173 +177.2 0.026317 +178.3 0.041121 +179 0.02385 +180.2 0.049345 +180.9 0.013981 +188.1 0.00329 +192.1 0.013981 +194.3 0.032074 +195.4 0.007402 +197.1 0.208894 +204.1 0.006579 +206.2 0.090466 +208.9 0.02714 +212.1 0.054279 +223.4 0.063326 +224.1 0.63326 +241.3 100 +242.2 0.035364 +259 0.004112 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.88324799998645 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +69.8 1.470588 +73.7 0.735294 +77.2 0.735294 +78.9 0.808824 +81 1.25 +86.2 13.161765 +88.1 0.955882 +90.9 14.779412 +93.2 6.985294 +95.3 0.294118 +97.8 0.588235 +103 28.308824 +104.9 3.455882 +114.9 2.720588 +117.3 1.102941 +118.1 0.808824 +120.2 100 +129.4 0.220588 +132.2 1.617647 +133 2.279412 +151 0.220588 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -209.89193199994816 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +74.1 33.333333 +79.8 4.385965 +81.2 17.105263 +82.8 2.192982 +84 1.315789 +92.9 4.385965 +93.8 3.070175 +96.4 2.192982 +104.8 2.631579 +111.3 1.754386 +112.3 64.473684 +115.9 2.631579 +124 24.122807 +128.9 18.859649 +130.9 2.631579 +139.8 1.315789 +150.3 2.631579 +154.1 60.964912 +155.9 2.631579 +162.1 12.280702 +163.4 91.22807 +164.3 0.877193 +171.2 62.280702 +177 2.631579 +181.4 2.192982 +185.3 18.421053 +188.4 6.140351 +189.3 11.403509 +190.7 3.070175 +202.5 3.508772 +207.4 4.385965 +210.1 1.315789 +222.4 90.789474 +233 1.315789 +244.5 1.754386 +251.4 7.017544 +261.2 8.333333 +262.9 3.070175 +268.2 20.175439 +270.1 0.877193 +287.5 2.192982 +295.4 28.947368 +305.5 3.070175 +312.7 100 +332.2 0.877193 +410.1 2.631579 +423.3 7.017544 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +44.8 0.129735 +79.8 0.051894 +82.2 1.115724 +84.3 1.660612 +112.9 0.376232 +127.9 0.181629 +128.8 0.077841 +130 100 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -209.89193199994816 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +62.6 1.449275 +74.2 44.927536 +80 7.971014 +81 60.507246 +82.4 1.086957 +85.1 2.173913 +90.2 2.536232 +94 6.521739 +95.9 3.26087 +98 5.797101 +106.3 2.898551 +106.9 2.536232 +108.4 1.086957 +111.5 1.811594 +112.1 100 +119.9 2.898551 +124.3 52.173913 +128.2 5.797101 +129 8.695652 +134.3 0.724638 +135.4 0.724638 +142.4 2.898551 +154.3 32.246377 +163.2 50.724638 +171.2 15.57971 +172 3.26087 +176.3 2.173913 +185.4 5.434783 +188.3 4.710145 +189.5 4.710145 +202.3 3.26087 +204.2 2.898551 +207.6 2.173913 +222.2 36.956522 +233.1 2.536232 +260.6 1.449275 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.88324799998645 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +73.9 0.335289 +76.3 0.469405 +80.9 0.637049 +82.9 0.134116 +83.3 0.033529 +86 4.17435 +88.2 0.670578 +90.8 0.45264 +92.8 0.134116 +102.8 0.637049 +105.2 0.268231 +106.1 0.201174 +115.4 0.352054 +116 0.502934 +117.1 0.268231 +120.3 100 +121 0.335289 +126.2 0.385583 +130 0.502934 +131.9 2.648785 +133.2 0.888516 +136 0.486169 +144.2 6.80637 +150 1.793797 +165.2 0.201174 +172.3 0.854987 +179 0.083822 +186.3 0.117351 +190.1 0.284996 +196.3 0.78793 +196.7 0.083822 +200.4 0.167645 +218.1 0.201174 +218.7 0.184409 +228.4 0.368818 +246.4 0.184409 +263.5 0.335289 +274.3 0.050293 +309.6 0.637049 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.88324799998645 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +55.4 0.050314 +60.1 0.226415 +63.2 0.100629 +68.9 0.352201 +69.3 0.226415 +73.1 0.100629 +74.1 0.779874 +76.1 0.603774 +80.8 0.402516 +82.8 0.27673 +86 9.836478 +88.1 1.408805 +91.1 3.044025 +93.1 1.257862 +103.2 4.377358 +105 1.081761 +105.6 0.201258 +112.7 0.050314 +115 0.855346 +116.3 0.226415 +116.9 0.427673 +120.2 100 +121.2 0.201258 +124.1 0.251572 +126.1 0.100629 +129 0.377358 +129.7 0.27673 +131.9 1.18239 +133.2 2.213836 +136 0.176101 +144.2 2.138365 +150.2 1.18239 +171.2 0.226415 +200.1 0.125786 +218.3 0.100629 + +# SampleName = O-Acetylcarnitine +# InChI = InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1 +# InChIKey = RDHQFKQIGNGIED-QMMMGPOBSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.31047609072743 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000100100000011001000001000101111000010110011111111110010000000000000000000000000000 +29.3 0.127959 +39.2 0.109679 +41.1 0.182799 +43 7.311946 +43.9 0.219358 +44.9 0.667215 +55 0.01828 +57.3 7.878622 +58.2 2.824239 +59.2 0.923133 +60.1 7.174847 +61.1 0.210218 +67 0.173659 +68.9 0.05484 +70 0.082259 +78.4 0.0457 +84.3 8.244219 +85.1 100 +102.5 0.0457 +105.9 0.02742 +116.9 0.06398 +128.9 0.137099 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -209.89193199994816 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +163.1 4.816514 +179.9 1.048493 +185.3 1.703801 +203.1 0.229358 +207 0.360419 +217.4 1.015727 +229.4 0.819135 +243.4 0.294889 +244.7 0.327654 +253.2 0.163827 +260.7 0.327654 +261.2 5.209699 +265.1 0.229358 +268.3 0.098296 +281.2 0.131062 +283 0.098296 +293.4 0.229358 +305.2 0.78637 +306.3 1.933159 +308.9 0.163827 +312.5 2.129751 +323.5 0.163827 +334.3 0.065531 +347.5 1.834862 +363.4 0.720839 +378.2 0.098296 +387.2 0.229358 +423.6 100 + +# SampleName = N-Acetyl-L-Leucine +# InChI = InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +# InChIKey = WXNXCEHXYPACJF-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46933999998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100101010001001000010000000101000010010000111111110010000000000000000000000000000 +68.9 0.215983 +74.2 6.767459 +75.1 0.287977 +78 15.62275 +80.9 0.935925 +83.2 0.575954 +85.1 0.359971 +86.1 5.687545 +87.2 0.359971 +93.3 0.287977 +96.1 4.463643 +99 0.647948 +99.2 0.431965 +105.7 1.151908 +110.3 0.359971 +112.8 1.295896 +114 26.853852 +121 2.37581 +124.5 0.215983 +128.2 51.475882 +132.1 22.75018 +138 0.863931 +139.2 8.783297 +142.4 0.647948 +156.3 34.917207 +157.1 82.073434 +174.2 100 + +# SampleName = Anabasine +# InChI = InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1 +# InChIKey = MTXSIJUGVMTTMU-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010100000001100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +46 0.114681 +53.8 0.002827 +55.1 0.023421 +59.1 0.039573 +70.6 0.002423 +71.1 0.002827 +71.9 0.008884 +73 0.128814 +74 0.004442 +76.9 0.029882 +80.1 0.046034 +80.8 0.02019 +82.4 0.007672 +84 0.014133 +88.6 0.003634 +89.8 0.006461 +91.1 0.035131 +91.8 0.047245 +94.2 0.082377 +99.1 0.068243 +100.2 0.00323 +103 0.002827 +104.1 0.002827 +104.4 0.003634 +106.3 0.004038 +107.1 0.008076 +108.3 0.004442 +109.2 0.002423 +113.1 0.015345 +114.4 0.043207 +116.9 0.041592 +118 0.390885 +120 0.439746 +122.1 0.004846 +127.3 0.004442 +128 0.048457 +128.5 0.008076 +130.1 0.036746 +131 0.071878 +133.9 0.128814 +144 0.027459 +145 0.039573 +146.1 0.513643 +163.3 100 +164.4 0.005249 +181 0.009288 + +# SampleName = 5-Phosphorylribose 1-pyrophosphate +# InChI = InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1 +# InChIKey = PQGCEDQWHSBAJP-AIHAYLRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 55.46101400000225 +# MSLevel = MS2 +# IonizedPrecursorMass = 389 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000111110010010101011010101000011000000000000000000000000000 +79.2 100 +97.1 38.235294 +159.1 23.529412 + +# SampleName = 2-Amino-2-methylbutanoate +# InChI = InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) +# InChIKey = GCHPUFAZSONQIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001000010000000010000001101100000011001000010000000100000000110100111111110010000000000000000000000000000 +36 0.984767 +50.3 40.43699 +54.9 0.230805 +59.4 0.292353 +60.2 0.076935 +64.3 0.30774 +68.3 0.646253 +72 46.899523 +82 1.615633 +83.1 1.907986 +84.8 0.123096 +86.1 0.50777 +99.9 1.27712 +101.1 44.960763 +112.7 0.046161 +118.1 100 +136.3 0.046161 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +40.8 34.883721 +43.1 48.062016 +43.8 5.426357 +44.8 15.503876 +54.2 0.775194 +58.3 100 +60.1 5.426357 + +# SampleName = 6-Phosphogluconate +# InChI = InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 +# InChIKey = BIRSGZKFKXLSJQ-SQOUGZDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.357246000017312 +# MSLevel = MS2 +# IonizedPrecursorMass = 275 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +59.1 30.794958 +62.9 0.115771 +71.4 0.090044 +72.9 0.154361 +74.8 0.218678 +77 23.797273 +78.8 8.91433 +85.4 0.411629 +87.3 0.218678 +89 0.205814 +91.5 0.090044 +92.7 1.260612 +95.4 7.023411 +97.2 100 +99 2.354001 +100.2 0.180087 +102.9 0.064317 +111.2 2.932853 +113.1 0.939028 +115.3 0.321585 +117.1 0.321585 +119 0.07718 +120.9 0.102907 +125.4 0.07718 +129 4.836635 +130.8 0.475945 +136.9 15.66761 +139.1 0.373038 +141 0.823257 +141.6 0.03859 +142.4 0.064317 +143 0.180087 +147.1 0.218678 +151.2 0.090044 +153.3 0.180087 +154.9 0.347312 +157.3 0.154361 +159.2 1.350656 +165.3 0.656033 +166.9 0.07718 +169.3 0.373038 +171.2 0.244404 +173.1 0.257268 +173.7 0.07718 +177.3 16.50373 +179 0.090044 +181.2 0.257268 +183.3 0.141497 +193.4 1.157705 +195.3 1.286339 +199 2.366864 +203.2 0.090044 +210.9 0.03859 +213 0.257268 +214 0.07718 +215.2 1.170569 +221 0.03859 +229 4.965269 +238.9 1.4407 +242.2 0.154361 +257.2 19.037818 +273.6 0.03859 +275.3 95.163365 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.39664400001425 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +32.4 0.025868 +44.4 0.031041 +46.1 0.103471 +59.3 0.118992 +71 5.064928 +72 0.07243 +78.9 0.046562 +88.2 100 +93 0.14486 +97.8 0.036215 +99 0.667391 +101.1 0.481142 +114.8 0.403539 +116.2 1.634849 +123.9 0.258679 +126.2 0.046562 +128.8 0.967458 +136.2 0.134513 +144.2 0.046562 +145.7 4.53205 +146.2 50.100885 +147 0.041389 +150 0.036215 +158.2 0.388018 +170.9 0.046562 +171.3 0.098298 +172.2 0.07243 +174.1 0.067256 +181.9 0.036215 +185.5 0.50701 +199.7 0.036215 +218.3 34.186973 + +# SampleName = 2-Amino-2-methylbutanoate +# InChI = InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) +# InChIKey = GCHPUFAZSONQIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001000010000000010000001101100000011001000010000000100000000110100111111110010000000000000000000000000000 +30.9 0.151515 +41.4 0.681818 +43 1.363636 +43.8 0.681818 +45.1 4.318182 +55.3 40.606061 +57.2 6.136364 +59.2 2.575758 +69.1 0.151515 +72.1 100 +73.4 1.515152 +75.1 0.227273 +83.4 5.833333 +86.5 0.454545 +90.2 0.681818 +99.7 0.606061 +101.2 3.484848 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.39664400001425 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +46.2 0.041309 +70.8 0.039657 +78.6 0.003305 +88.2 3.162643 +93.2 0.061138 +114.7 0.29247 +129.3 0.003305 +146.4 0.479188 +157.2 0.044614 +158.3 0.112361 +171.2 0.054528 +172.3 0.036352 +174 0.008262 +181.8 0.076009 +185.1 0.242899 +218.3 100 + +# SampleName = Nw-Acetylhistamine +# InChI = InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) +# InChIKey = XJWPISBUKWZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110001000100010001011100011111110001000010000011100101001101101011110111011000000000000000000000000000 +39 0.338737 +41.1 11.783208 +42.2 1.064602 +43.1 14.009194 +44.9 0.120977 +54.1 2.830873 +54.9 0.556496 +56.2 2.661505 +64.9 0.169368 +65.8 0.241955 +67 10.621824 +68.1 100 +68.9 0.653278 +76.9 0.26615 +77.9 1.548512 +81.1 6.532785 +82.3 7.403823 +83.2 23.179289 +91.2 0.435519 +92.5 0.120977 +94 0.217759 +95.2 88.579724 + +# SampleName = Arginine ethyl ester +# InChI = InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12) +# InChIKey = AKGWUHIOEVNNPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100010000100010100101101000110011001010010000001000100001100101111111110010000000000000000000000000000 +43.2 1.031553 +55.3 0.364078 +58.3 0.242718 +60.1 3.701456 +68 1.334951 +69.3 0.910194 +70 100 +73.9 0.546117 +77.7 0.303398 +98 0.606796 + +# SampleName = 2-Amino-2-methylbutanoate +# InChI = InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) +# InChIKey = GCHPUFAZSONQIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001000010000000010000001101100000011001000010000000100000000110100111111110010000000000000000000000000000 +40.8 2.834008 +44.4 4.453441 +45.1 15.384615 +53.2 4.048583 +55.1 100 +57.1 51.417004 +58 5.263158 +71 2.834008 +72.2 79.352227 +83 2.834008 +99.6 0.809717 +451.7 1.619433 + +# SampleName = N-Acetylmuramate +# InChI = InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 +# InChIKey = MNLRQHMNZILYPY-MKFCKLDKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -118.34256799994591 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000001000001000100000011110010110000000000110100001010001001100011100011110010010011011111111110111000000000000000000000000000 +57.4 0.90753 +60.1 0.416973 +61 0.294334 +69.1 2.796174 +71.2 0.515085 +77.8 0.049056 +80.3 0.833947 +81.1 1.766004 +82.9 0.171695 +83.1 0.515085 +84.2 10.571499 +87 0.196223 +89.3 0.147167 +96.3 6.033848 +97.3 1.962227 +98 8.486632 +98.7 0.883002 +100.2 0.220751 +101.2 0.269806 +102.9 0.56414 +108.2 0.637724 +109.4 4.292372 +110.5 0.147167 +114 0.833947 +115.4 0.34339 +124.1 0.883002 +125 0.220751 +126.2 23.939171 +126.9 1.618837 +128.9 0.809419 +138.2 100 +140.3 0.196223 +140.8 0.515085 +144.1 21.093942 +145.1 0.760363 +146.7 0.147167 +153.2 0.073584 +155.2 0.269806 +155.9 0.34339 +157.1 0.90753 +161.2 1.790532 +162.3 2.428256 +165 0.147167 +168.2 7.94702 +171.3 1.177336 +175 0.220751 +177.3 0.147167 +186.1 2.845229 +187.9 0.171695 +197.5 1.079225 +204 0.294334 +204.3 0.269806 +221.4 0.34339 +225.1 0.098111 +235.3 0.392445 + +# SampleName = Pyridoxal 5-phosphate +# InChI = InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) +# InChIKey = NGVDGCNFYWLIFO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.297670000004928 +# MSLevel = MS2 +# IonizedPrecursorMass = 246 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000010001000000000000000000011100010110001000100100110000000100101100110000111110011010101011111101111111000000000000000000000000000 +42.1 0.140994 +59.1 1.092704 +72.1 4.088826 +77.3 0.281988 +79 100 +91.2 0.810716 +92.3 3.560099 +95.9 0.140994 +96.8 11.737751 +103 8.424392 +108.3 0.669722 +118 0.211491 +138.2 0.176243 +147.4 1.550934 +163.8 0.105746 + +# SampleName = Palmitoleate +# InChI = InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/f/h17H +# InChIKey = SECPZKHBENQXJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -217.30420000000095 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +46.1 0.015807 +58.8 0.005579 +102.8 0.007439 +114.9 0.021386 +137 0.007439 +143.6 0.00279 +155 0.004649 +209.3 0.004649 +216.8 0.024176 +220.1 0.013018 +253.3 100 +271.4 0.015807 +397.7 0.003719 + +# SampleName = Piperacillin +# InChI = InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 +# InChIKey = IVBHGBMCVLDMKU-GXNBUGAJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.84320400000706 +# MSLevel = MS2 +# IonizedPrecursorMass = 516 +# NumPeaks = 40 +# MolecularFingerPrint = 000000010010000000100000000000000001100000000010000000000000000001000001011011101010110111110011110100001101011101011111111001101010100111111111111111001111111111111000000000000000000000000000 +33.4 4.471545 +42.1 46.747967 +71.9 100 +73.8 4.065041 +84.2 5.691057 +96 1.626016 +99.9 39.02439 +103.8 32.520325 +113.3 17.886179 +116.9 1.219512 +121 1.219512 +128.1 7.723577 +129.8 7.723577 +131.2 6.504065 +137.8 1.626016 +141 22.357724 +141.6 2.845528 +143.4 3.252033 +146.8 1.219512 +155.4 2.03252 +160 4.471545 +163.1 8.943089 +171.4 11.788618 +171.8 1.219512 +173.3 26.422764 +174.1 5.691057 +174.8 11.382114 +177.5 1.219512 +180.2 2.439024 +187.4 10.162602 +188.4 4.878049 +190 32.113821 +195.8 3.658537 +199.2 8.130081 +227.5 1.626016 +233.2 80.081301 +238 10.162602 +239.3 12.195122 +242.1 2.439024 +270.4 3.658537 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 +# InChIKey = AVKUERGKIZMTKX-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.90308800001503 +# MSLevel = MS2 +# IonizedPrecursorMass = 350 +# NumPeaks = 34 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +82 1.113586 +90.1 23.830735 +110.5 1.113586 +117.9 3.11804 +133.4 10.022272 +134 6.681514 +134.9 1.55902 +163.1 22.271715 +165.9 0.445434 +171.2 13.140312 +180.1 2.004454 +202.5 2.227171 +217.1 3.563474 +218.1 3.11804 +223 0.890869 +224.7 1.113586 +234.4 3.340757 +235.3 5.345212 +243.6 9.576837 +244.4 1.55902 +252.5 12.026726 +260.3 5.790646 +261.5 4.231626 +269.3 1.113586 +274.7 0.890869 +277.4 0.668151 +278.2 3.340757 +289.9 2.895323 +292.4 2.004454 +300.7 2.227171 +301.5 16.035635 +308.1 13.585746 +333.5 4.899777 +350.5 100 + +# SampleName = N-Acetylmuramate +# InChI = InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 +# InChIKey = MNLRQHMNZILYPY-MKFCKLDKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -118.34256799994591 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000001000001000100000011110010110000000000110100001010001001100011100011110010010011011111111110111000000000000000000000000000 +43.2 4.219949 +53.2 2.429668 +55.4 4.347826 +56.1 4.987212 +57.2 4.731458 +60.2 4.987212 +60.9 3.452685 +68.1 4.987212 +69.1 22.250639 +70 8.184143 +71.2 1.918159 +71.8 4.092072 +73.3 1.150895 +80.1 11.381074 +81 19.053708 +82.3 7.928389 +83.1 10.485934 +84.3 51.918159 +84.9 2.941176 +87 1.662404 +95.1 0.767263 +96.1 100 +97.2 16.240409 +97.9 17.007673 +99 4.731458 +101.2 1.662404 +103 1.278772 +105.9 0.639386 +107.3 0.383632 +109.3 17.007673 +110.1 1.790281 +112.9 0.767263 +113.8 4.603581 +116.3 0.895141 +117.8 0.511509 +123.9 0.383632 +126.2 7.928389 +128.7 0.511509 +133.4 0.639386 +138.2 46.930946 +140.9 0.511509 +144 4.859335 +145.3 0.895141 +161.1 1.662404 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.098936000002595 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +57 0.034831 +64 1.114594 +68.9 0.104493 +74.1 0.087078 +77.8 0.400557 +80.7 0.052247 +82.8 0.261233 +95.9 0.104493 +96.3 0.069662 +97 0.417973 +99.2 0.208986 +104 0.121909 +105.9 0.15674 +106.4 0.034831 +110.5 0.417973 +113.9 0.296064 +121.2 0.296064 +124.8 0.034831 +127.8 0.087078 +138 0.435388 +139.3 2.10728 +141.3 0.087078 +142.3 0.888192 +146.3 0.174155 +156.2 0.278649 +157.2 20.114943 +174.1 100 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +46 100 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.5 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +41.3 1.36612 +42.2 3.278689 +44.2 12.84153 +54.3 1.912568 +55.1 9.016393 +56.2 25.956284 +57.2 14.20765 +58.1 16.666667 +59.1 9.562842 +60 81.420765 +61 3.551913 +64.9 3.278689 +66.8 11.47541 +67.9 100 +69.1 49.453552 +69.8 29.234973 +71 13.387978 +72 76.229508 +73 11.748634 +74 24.863388 +76.9 2.73224 +78 1.912568 +80.2 34.42623 +81 34.972678 +82.2 54.644809 +82.9 25.956284 +84.1 83.060109 +85.3 33.060109 +85.9 37.978142 +87.2 1.639344 +87.9 1.36612 +90.2 4.644809 +92.1 16.939891 +92.8 6.284153 +94.1 15.300546 +94.9 6.284153 +96.1 50.273224 +97.1 9.836066 +98.2 27.595628 +99.1 3.825137 +100.1 5.191257 +100.9 2.73224 +102.2 22.677596 +106.3 3.825137 +107 4.644809 +108.1 11.47541 +109.3 15.300546 +110.2 24.863388 +111.2 24.590164 +112 6.010929 +113.3 4.918033 +114.1 5.191257 +116.2 8.743169 +118.3 3.551913 +119.5 2.185792 +120.4 2.185792 +122.4 5.737705 +124.4 3.005464 +125.9 9.836066 +127.9 4.371585 +134.8 3.278689 +135.8 4.644809 +138.2 3.825137 +138.9 1.092896 +142.1 0.819672 +144 3.825137 +145.3 4.371585 +146.2 5.191257 +150.2 2.459016 +151.1 1.639344 +152 1.36612 +163 9.836066 +164.9 0.819672 +170.5 1.36612 + +# SampleName = Arginine ethyl ester +# InChI = InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12) +# InChIKey = AKGWUHIOEVNNPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100010000100010100101101000110011001010010000001000100001100101111111110010000000000000000000000000000 +59.3 0.49505 +60 11.44802 +63.1 2.784653 +69.1 5.75495 +70.1 40.903465 +73.1 1.732673 +76.8 1.856436 +81 0.928218 +82.2 0.185644 +83.1 4.70297 +83.5 0.804455 +90.6 1.918317 +93.4 0.123762 +96.2 0.247525 +98.2 2.042079 +99.2 0.556931 +107 0.433168 +110 0.49505 +112.2 6.188119 +115.9 2.413366 +126.2 5.569307 +128.3 0.185644 +129.4 0.247525 +139.1 0.742574 +140.9 0.742574 +142.4 0.556931 +142.8 2.537129 +144.2 56.868812 +157.2 3.341584 +157.9 6.064356 +169.2 1.732673 +170.9 0.49505 +175.2 0.680693 +185.3 0.247525 +186.1 25.742574 +203.3 100 +247.5 0.618812 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.098936000002595 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +57.9 0.251783 +60.9 0.503567 +68.1 0.545531 +68.9 2.475871 +70.9 1.594629 +72.7 0.167856 +76.4 0.293747 +79 12.379354 +81.1 1.300881 +83.1 1.972304 +85.4 0.335711 +90.3 0.545531 +93 1.133026 +95.1 1.846412 +96.1 15.274864 +97 2.475871 +99.3 0.545531 +104 3.399077 +110.4 0.545531 +111.1 2.475871 +111.6 0.419639 +113.3 0.461603 +115.1 0.167856 +117.6 0.167856 +121 2.182123 +125 0.20982 +129.1 0.251783 +131.9 11.498112 +138.1 2.014268 +139.3 5.203525 +142.2 0.503567 +146 5.832984 +157 4.61603 +174.2 100 + +# SampleName = Agmatine +# InChI = InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) +# InChIKey = QYPPJABKJHAVHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.12244799997552 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110010000001010000001000100001100101011010010000000000000000000000000000000 +19.8 0.048884 +30.2 0.309598 +43 0.74412 +44.2 0.575743 +55.3 3.25349 +60.1 11.634349 +68.3 0.190104 +69 0.391071 +69.9 0.14122 +72.1 100 +73.9 0.076041 +79.2 0.320461 +81.1 0.032589 +82 0.032589 +83.5 0.076041 +86.2 0.233556 +88.4 0.043452 +96.3 0.401934 +97.2 5.534735 +99 0.076041 +114 3.43273 +131.1 0.097768 + +# SampleName = Propylthiouracil +# InChI = InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) +# InChIKey = KNAHARQHSZJURB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -44.10794000000351 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000010000110000000000010011000000100110000110000000100011111101101100001100010000010100111001001000011100111111000000000000000000000000000 +57.1 0.089638 +58.2 100 +64.6 0.053783 +67 0.179276 +69.3 0.107565 +78.8 0.233058 +80.9 0.053783 +94.7 0.161348 +96.8 0.143421 +106.8 0.215131 +108.9 0.107565 +123.1 0.089638 +125.1 0.358551 +135.1 1.129437 +169.2 0.950161 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.0838319999948 +# MSLevel = MS2 +# IonizedPrecursorMass = 162 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +43.3 0.574933 +46.1 0.268302 +53.5 0.459946 +55.2 24.223841 +56.3 12.303565 +57.1 0.68992 +67.1 0.766577 +67.9 0.498275 +69.1 1.494826 +70 30.241472 +70.9 1.954772 +73 2.03143 +73.8 0.421617 +79.9 0.536604 +80.9 1.379839 +83.4 0.306631 +85 0.958222 +85.4 0.574933 +96.9 0.153315 +98 100 +99.1 4.637792 +101.9 0.383289 +109.2 0.536604 +116.1 3.487926 +116.5 0.421617 +126.7 0.574933 +144 0.68992 + +# SampleName = 2-Amino-2-methyl-1,3-propanediol +# InChI = InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 +# InChIKey = UXFQFBNBSPQBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000010001000010000001100000000100101011111110010000000000000000000000000000 +13.9 0.364759 +30.1 0.16835 +40.9 0.392817 +41.6 0.252525 +46 2.861953 +50.1 0.3367 +54.9 0.476992 +55.4 0.252525 +57.4 0.084175 +60 1.178451 +70 0.897868 +71 2.328844 +74 15.095398 +88.3 8.72615 +89 16.301908 +106.1 100 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.22462399998608 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +43.6 1.140684 +62.5 0.570342 +80.8 0.380228 +86 0.570342 +92.2 20.342205 +93 3.041825 +101.6 0.760456 +105.2 2.661597 +108.2 23.38403 +115.9 0.95057 +123.1 1.140684 +128.9 4.372624 +133.8 1.140684 +137.2 1.330798 +138.1 2.661597 +140.9 0.95057 +142.7 0.760456 +156.1 100 +157.4 1.520913 +157.7 0.570342 +189.2 5.893536 +232.5 3.422053 +249.3 53.422053 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.098936000002595 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +42.9 5.306122 +54.9 4.285714 +62 2.857143 +67 1.632653 +68 55.306122 +69.3 19.591837 +71.1 30.816327 +73.1 0.612245 +77.1 6.734694 +78.9 66.530612 +80.9 5.714286 +83.2 10.204082 +85.7 1.836735 +90.2 6.326531 +90.8 2.857143 +93.1 3.673469 +95.2 5.714286 +96 91.22449 +97.1 6.938776 +99.3 0.816327 +104.1 100 +105.4 1.020408 +106 0.816327 +110 8.163265 +110.4 3.673469 +111.2 4.081633 +117.5 1.836735 +121.2 1.836735 +131.8 41.428571 +138.1 8.571429 +139.1 2.653061 +145.2 1.836735 +146.1 19.183673 +157.3 1.632653 +158.4 1.632653 +171.6 0.816327 +174.3 28.571429 + +# SampleName = 2-Amino-2-methyl-1,3-propanediol +# InChI = InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 +# InChIKey = UXFQFBNBSPQBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000010001000010000001100000000100101011111110010000000000000000000000000000 +28.2 21.428571 +38.6 35.714286 +40.5 42.857143 +185.2 100 + +# SampleName = Amiloride +# InChI = InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) +# InChIKey = XSDQTOBWRPYKKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.16155599997319 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000000011110001001000010010110000100110010000001011110001000010111010100101000101100001110011111000000000000000000000000000 +60 8.148893 +60.9 0.234742 +62.8 0.167673 +68.7 0.402414 +69.2 0.100604 +74.1 0.335345 +80.5 0.100604 +83.2 1.006036 +85 0.335345 +86.2 3.822938 +86.8 0.167673 +90.9 5.600268 +94.8 0.167673 +96.8 0.536553 +98.9 0.36888 +100.1 2.347418 +105.3 0.637156 +105.9 0.36888 +107.2 0.234742 +109.3 0.167673 +111.3 0.36888 +112.2 2.783367 +112.9 0.503018 +118.8 1.374916 +120.9 0.234742 +124.1 0.536553 +138.9 0.301811 +142.7 0.838364 +151.8 0.536553 +152.8 0.402414 +154.3 0.134138 +155 0.100604 +157.1 0.503018 +160.2 0.435949 +161.1 0.335345 +165.9 0.536553 +169.2 0.268276 +169.9 1.274313 +171 63.648558 +174.4 0.234742 +177.3 0.335345 +185.5 0.335345 +188.2 3.386989 +189.4 4.996647 +192.5 1.441985 +198.4 0.268276 +213.2 7.109323 +230.2 100 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.22462399998608 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +65 97.058824 +79.9 34.313725 +92.1 100 +108.1 60.784314 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.098936000002595 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +42.9 12.268519 +55.2 8.564815 +62.1 16.898148 +66.8 0.925926 +68 100 +69 2.777778 +69.4 1.157407 +71.1 17.592593 +73.7 1.388889 +76.8 3.703704 +79.2 37.268519 +81 2.314815 +83.2 0.925926 +91.1 2.546296 +93 1.62037 +95.3 2.314815 +95.7 17.824074 +97.3 0.694444 +104 60.416667 +110.1 5.324074 +111.3 2.083333 +117.1 2.314815 +130.1 1.62037 +132 4.62963 +144.2 1.388889 +146.2 2.314815 + +# SampleName = N8-Acetylspermidine +# InChI = InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13) +# InChIKey = FONIWJIDLJEJTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.73829199997704 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +30.2 0.495153 +41.1 0.913592 +42.2 0.230142 +43.2 1.743497 +43.9 0.237116 +55.3 5.711695 +56 0.376595 +57.2 0.097636 +58.3 37.094637 +60.2 5.349048 +66.9 0.216194 +67.9 0.111584 +69.1 0.251064 +69.9 7.775996 +71.3 0.076714 +72 82.404631 +74 0.027896 +75.1 0.111584 +76.9 0.097636 +78.9 0.111584 +82 0.969384 +83.4 0.160402 +84.2 100 +85.9 0.055792 +87.8 0.027896 +91.2 0.111584 +96.2 0.341725 +97.8 0.550945 +99 0.24409 +100 0.292907 +101.3 0.020922 +106.7 0.027896 +107.3 0.041844 +110.1 0.341725 +112.3 16.151754 +114 19.917707 +125 0.10461 +126.8 0.03487 +130.2 0.076714 +143.2 0.13948 +145 0.146454 +171.4 0.327777 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.098936000002595 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +43.1 18.947368 +55.3 5.614035 +62 32.982456 +68.2 100 +71 4.210526 +76.9 3.859649 +78.8 17.54386 +90.8 3.157895 +104 13.333333 +128 1.403509 +143.2 1.403509 + +# SampleName = N8-Acetylspermidine +# InChI = InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13) +# InChIKey = FONIWJIDLJEJTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.73829199997704 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +30.1 1.141553 +39.1 0.179387 +40.9 1.924331 +42.2 1.989563 +43 6.180691 +44.1 0.505545 +55.2 12.557078 +56.1 1.516634 +58.3 34.947815 +60.2 4.87606 +67.1 0.603392 +68.2 0.358774 +69.3 0.472929 +70.2 10.649054 +72 66.878669 +79 0.130463 +82.1 2.919113 +82.9 0.179387 +84.3 100 +87 0.048924 +90.6 0.065232 +96.1 0.228311 +97.1 0.212003 +98.1 0.195695 +112.4 2.16895 +114.4 2.4788 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +54.9 0.455927 +59.1 0.810537 +63 6.838906 +72.9 3.292806 +77.2 4.660588 +80.7 1.570415 +83.3 0.506586 +91 2.380952 +98.7 0.607903 +99.8 0.35461 +101.3 0.303951 +102.1 0.658561 +104.6 0.405268 +107.3 1.06383 +108.1 0.911854 +108.7 0.253293 +112.9 0.506586 +114 0.303951 +116.7 0.405268 +117.5 0.151976 +120.1 3.039514 +121 20.618034 +123.1 1.367781 +131 0.810537 +145 0.557244 +147.2 0.405268 +149.2 2.735562 +163.1 2.583587 +164.2 22.18845 +181.2 100 + +# SampleName = (Aminomethyl)phosphonate +# InChI = InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) +# InChIKey = MGRVRXRGTBOSHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.805681999992771 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000110000000000000100001000001000000000000001000000000000101000000000010000101010100000100000000010101000111000001100000010100101011011010010000000000000000000000000000 +79.9 100 + +# SampleName = 2-Amino-3-phosphonopropionate +# InChI = InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +# InChIKey = LBTABPSJONFLPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -21.28498599998352 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001000000000000001000001000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +43.9 0.324149 +55 0.324149 +66.9 0.648298 +68.7 0.378174 +73.7 1.242572 +79 2.160994 +80 6.212858 +81.2 1.026472 +83.1 1.566721 +87.6 0.10805 +91.1 0.756348 +93.3 4.321988 +94.9 0.540249 +95.5 0.10805 +97.3 2.323069 +97.9 3.241491 +105.5 2.485143 +106 67.747164 +107.2 2.160994 +111.3 0.378174 +113 0.216099 +124.1 46.353323 +124.8 0.270124 +135.1 100 +136 0.432199 +138.2 0.972447 +152.3 9.886548 +153.1 0.324149 +170 0.648298 + +# SampleName = Allocryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = HYBRYAPKQCZIAE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.89883599996347 +# MSLevel = MS2 +# IonizedPrecursorMass = 370 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001001101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +82.1 0.069882 +85.8 0.004819 +90.3 0.031326 +100.1 0.30724 +117.8 0.021688 +122.3 0.079521 +131.3 0.007229 +134.7 0.008434 +152.4 0.014458 +153 0.013253 +154.1 0.032531 +180 0.004819 +188.2 0.059038 +189.9 0.015663 +206 0.007229 +209.5 0.00241 +210.9 0.006024 +212.4 0.009639 +232.6 0.024097 +234.1 0.013253 +237.1 0.024097 +238.3 0.007229 +252.6 0.010844 +253.2 0.065063 +260.7 0.008434 +262.9 0.004819 +270.2 0.013253 +271.3 0.022892 +289.9 0.008434 +295.5 0.051809 +298.6 0.006024 +306.5 0.007229 +310.6 0.016868 +321.5 0.012049 +334.4 0.007229 +335.8 0.006024 +338.3 0.019278 +338.6 0.006024 +352.5 0.055424 +353.5 0.060243 +370.4 100 +371.2 0.00241 + +# SampleName = O-Acetylcarnitine +# InChI = InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1 +# InChIKey = RDHQFKQIGNGIED-QMMMGPOBSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.31047609072743 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000100100000011001000001000101111000010110011111111110010000000000000000000000000000 +50.1 0.025929 +56.7 0.001729 +60.1 0.016134 +68 0.006914 +71.3 0.006338 +78.2 0.013829 +81 0.002305 +82.2 0.023624 +84.2 0.006914 +85.2 0.5255 +96.2 0.00461 +98 0.022472 +107.9 0.005762 +109.2 0.001729 +113.4 0.005762 +114.8 0.009796 +117 0.002881 +125.9 0.006338 +127.3 0.017862 +139.9 0.00461 +140.8 0.003457 +144.6 0.108903 +145 0.801503 +151.2 0.003457 +155.3 0.017286 +157.6 0.001152 +159.1 0.005186 +161.4 0.001729 +169 0.042639 +172.1 0.009796 +186.2 0.019015 +187.2 0.198215 +204.3 100 + +# SampleName = N-Acetylglucosamine 1-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 +# InChIKey = FZLJPEPAYPUMMR-FMDGEEDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.5437220000199 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000100000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +68 21.568627 +71.1 1.372549 +71.8 1.176471 +86.3 16.666667 +104.1 4.901961 +104.3 0.980392 +106.2 2.941176 +112 2.156863 +122.5 1.568627 +127.3 9.803922 +141.1 5.294118 +157.8 1.176471 +158.4 2.156863 +168.4 2.54902 +173.3 2.156863 +192.7 1.764706 +199.7 0.588235 +204.3 76.862745 +217.4 3.333333 +225.4 3.333333 +227.4 1.960784 +234.1 4.313725 +238 1.764706 +242 2.54902 +244.4 23.333333 +248.3 3.529412 +249.2 0.980392 +252.2 1.176471 +266.3 16.470588 +267.5 2.54902 +270.2 2.54902 +284.7 1.960784 +285.5 100 +302.7 44.509804 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +44.9 10.92437 +69.2 100 +83.3 6.722689 +96 40.336134 +96.3 31.932773 +105.9 5.042017 +109.1 5.882353 +120.6 4.201681 +123.9 48.739496 + +# SampleName = ORTHO-AMINOPHENOL +# InChI = InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 +# InChIKey = CDAWCLOXVUBKRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984400000206 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000010000000010001100010101000100011000101110001110011111000000000000000000000000000 +39 41.176471 +44.3 41.176471 +64.9 100 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -327.9768440000339 +# MSLevel = MS2 +# IonizedPrecursorMass = 460 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +161.3 7.070707 +249 17.171717 +362 3.030303 +400.9 9.090909 +460.7 100 + +# SampleName = (Aminomethyl)phosphonate +# InChI = InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) +# InChIKey = MGRVRXRGTBOSHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.805681999992771 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000110000000000000100001000001000000000000001000000000000101000000000010000101010100000100000000010101000111000001100000010100101011011010010000000000000000000000000000 +46.6 100 + +# SampleName = 9-Amino-1,2,3,4-tetrahydroacridine +# InChI = InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) +# InChIKey = YLJREFDVOIBQDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010010000000000000000000001101010000000001100000011010011000001100000110110000011010101010000101101101100011010011101000000000000000000000000000 +39.1 0.004579 +58.8 0.00229 +89.2 0.00785 +90.9 0.003271 +96.9 0.003598 +104.9 0.002944 +106.6 0.009159 +111.5 0.016028 +120.8 0.057895 +123.1 0.05626 +134.7 0.002617 +136.9 0.004252 +138.9 0.019953 +144 0.005888 +146.2 0.001963 +149 0.017663 +156.8 0.003925 +157.9 0.004579 +163 0.004252 +164.4 0.001308 +167.1 0.05855 +170 0.001635 +171.4 0.04841 +180.3 0.001308 +181.1 0.01014 +182.2 0.023224 +183.3 0.009159 +185.2 0.00785 +197.3 0.021588 +199.3 100 + +# SampleName = Prostaglandin F2a +# InChI = InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 +# InChIKey = PXGPLTODNUVGFL-BRIYLRKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -233.34818800003632 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000100000000000011100001001000010001000101110100001001111011000000110010011001010110101100011000000000000000000000000000 +97.2 0.794039 +107.9 0.054972 +216.8 0.116052 +234.9 0.03054 +279.4 0.146592 +281.1 0.109944 +309.3 0.06108 +315.5 0.079404 +317.7 0.238212 +335.3 0.054972 +353.7 100 + +# SampleName = Benzamidine +# InChI = InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) +# InChIKey = PXXJHWLDUBFPOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000000000000010010000000010000000000101000101100001010011101000000000000000000000000000 +38.7 0.009357 +43.2 0.059886 +44.4 0.007486 +57.8 0.009357 +59 0.009357 +61.1 0.048657 +62.9 0.1965 +73.7 0.005614 +76.9 0.935716 +86.2 0.020586 +89.1 0.011229 +95.1 0.151586 +102.2 0.007486 +104.1 100 +110.9 0.007486 +121 75.925891 +122.1 0.147843 +157 0.005614 +171.1 0.014971 +177.1 0.003743 +190.7 0.0131 +199.1 0.0131 +201.2 0.009357 +203.4 0.009357 +215.3 0.003743 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +41.2 0.044803 +50.1 0.007373 +50.9 0.01191 +55.1 0.371467 +59.2 0.062951 +60.2 0.003403 +61.1 0.013611 +63.3 0.002836 +65.1 0.007373 +69.2 0.064652 +73.2 0.008507 +73.9 0.006805 +77.8 0.017014 +83.1 0.196792 +84.2 0.004537 +87.2 0.021551 +91.9 0.016447 +100.8 0.021551 +102.1 1.126877 +118.2 0.019849 +119.1 100 + +# SampleName = 3-(2-Hydroxyphenyl)propionate +# InChI = InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) +# InChIKey = CJBDUOMQLFKVQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000100001001100011000000100011011001010110101001111000000000000000000000000000 +41.3 1.732604 +45.1 3.044332 +46.3 0.049102 +47.2 1.416947 +59.3 4.215769 +61 0.413861 +65 0.063131 +74.9 0.105219 +80.2 1.837823 +81.4 0.154321 +84.8 0.049102 +89 0.021044 +91.4 0.224467 +93.3 2.672559 +95.8 0.273569 +96.9 0.07716 +105.6 2.279742 +106.1 100 +111.1 1.269641 +117.1 0.617284 +119.4 7.877385 +121.3 29.6156 +132.6 0.105219 +144.9 0.140292 +146.9 0.084175 + +# SampleName = 3-(2-Hydroxyphenyl)propionate +# InChI = InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) +# InChIKey = CJBDUOMQLFKVQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000100001001100011000000100011011001010110101001111000000000000000000000000000 +41.2 10.851064 +45.2 11.170213 +46 0.212766 +47.2 6.382979 +59.2 11.914894 +61 1.170213 +65.4 3.191489 +67.1 0.37234 +75.3 0.691489 +79.9 10.265957 +81 0.265957 +93.4 17.765957 +96.3 4.255319 +97 0.691489 +103.8 0.106383 +106.1 100 +111.4 1.382979 +117.3 3.404255 +119.2 9.574468 +121.2 11.276596 +144.7 0.319149 + +# SampleName = Buformin +# InChI = InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) +# InChIKey = XSEUMFJMFFMCIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.02148000000147 +# MSLevel = MS2 +# IonizedPrecursorMass = 158 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000000011010101000001100000000100010100001101110110010000000010000001000100001100101011010110000000000000000000000000000000 +41 0.537701 +43.1 5.931257 +45 0.016545 +55.4 0.041362 +57.2 6.038797 +58.2 0.086859 +60.1 100 +66.8 0.05377 +68.1 2.146668 +69.9 0.165446 +70.8 0.057906 +72 0.401208 +73.9 3.288249 +80.7 0.057906 +82.4 0.033089 +85.2 14.091906 +90.8 0.024817 +94.9 0.132357 +99 3.433015 +101.6 0.020681 +116.3 5.699632 +124.2 0.086859 +141 2.407247 +158.2 0.471523 + +# SampleName = ACETANILIDE +# InChI = InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) +# InChIKey = FZERHIULMFGESH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990799998687 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010100001010000001000000101000100001000001000001110111111000000000000000000000000000 +41.2 18.84058 +44.7 18.115942 +56.9 28.985507 +59.1 6.884058 +61 3.623188 +67.3 2.898551 +68.8 42.753623 +73.4 2.173913 +77 32.971014 +90.9 3.26087 +93 3.985507 +94.1 100 +108.6 1.811594 +108.9 19.565217 +120.2 6.15942 +121 3.623188 +136 44.565217 + +# SampleName = b-Ala-Lys +# InChI = InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 +# InChIKey = PLDCWKCPEXNWJH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.91746799998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101000001110010100100010000011100001110011001011011000001100100011100101111111010010000000000000000000000000000 +49.6 0.108147 +57.4 0.180245 +69.1 0.739005 +70 0.576784 +71.2 0.522711 +72.1 0.811103 +77.2 0.090123 +84.3 63.662581 +84.9 0.630858 +87.8 0.126172 +88.9 1.748378 +89.8 0.36049 +95.4 0.324441 +98.3 0.180245 +99.1 0.648882 +101.1 25.162221 +102.1 0.486662 +102.3 0.108147 +107.4 0.108147 +109.3 0.216294 +111.2 1.333814 +112.2 2.126893 +113.3 0.144196 +113.9 0.378515 +121.8 0.072098 +125.9 1.11752 +127 0.486662 +129.1 100 +130.1 34.102379 +138.1 0.991348 +141.1 1.694304 +143.1 0.19827 +145.2 0.270368 +147.2 19.826965 +150.3 0.540735 +150.6 0.162221 +153.1 2.992069 +155.1 1.820476 +156.2 0.090123 +165.2 4.974766 +168 0.162221 +171.2 5.443403 +172.3 1.47801 +182.2 1.67628 +183.2 5.299207 +184.2 0.937275 +189.5 3.280461 +200.4 13.716655 +201.3 31.452776 +218.5 42.231435 + +# SampleName = L-(-)-Mandelic acid +# InChI = InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H +# InChIKey = IWYDHOAUDWTVEP-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +40.7 0.055322 +45.3 0.818765 +56.4 0.033193 +59.1 100 +61.1 1.726046 +72.2 0.265545 +73.4 0.09958 +75.2 0.165966 +77.3 0.210224 +79.3 0.044258 +85.9 0.022129 +92.4 0.033193 +97.4 0.154902 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +45.2 14.285714 +49 11.111111 +66.9 9.52381 +74.7 11.111111 +79 100 +80.3 11.111111 +93.2 17.460317 +107 34.920635 +108.3 49.206349 +136.4 7.936508 + +# SampleName = N1-Acetylspermine +# InChI = InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) +# InChIKey = GUNURVWAJRRUAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -233.58751599997163 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +54.9 0.011058 +58.1 0.132699 +69 0.398098 +72 0.928895 +82.4 0.116112 +83.4 0.06635 +84.2 1.177707 +86.2 0.154816 +95.3 0.027646 +97.8 0.055291 +99.1 1.498397 +100 31.046113 +104.9 0.049762 +105.3 0.022117 +106.9 0.027646 +107.5 0.022117 +108.9 0.19352 +110.1 0.326219 +112.3 34.617937 +113.9 0.204578 +117 0.071879 +118.2 0.326219 +119.9 0.143758 +121 0.337277 +123.2 0.049762 +127 2.112131 +129.2 100 +130.3 0.12717 +135.2 0.038704 +136 0.110583 +142.3 0.409156 +146.3 0.138228 +148.4 0.027646 +150.6 0.060821 +152.9 0.060821 +153.9 0.06635 +160.2 1.033949 +163.1 0.608205 +171.2 64.558222 +172.7 0.027646 +188.1 0.055291 +195.4 0.033175 +203.5 0.077408 +206.1 0.044233 +208.9 0.027646 +210.1 0.149287 +227.5 7.243172 +228.3 0.353865 +245.5 54.920933 +254.3 0.199049 +255.1 0.044233 +271.6 0.265399 +272.5 0.049762 +289.7 0.06635 +322.4 0.022117 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.02606999998306 +# MSLevel = MS2 +# IonizedPrecursorMass = 339 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +69.2 10.215054 +81 5.913978 +82.5 2.688172 +85.8 6.989247 +97 40.322581 +110.2 100 +128.1 16.666667 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -215.74102800002493 +# MSLevel = MS2 +# IonizedPrecursorMass = 470 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +92.6 0.28505 +124.7 0.015003 +147 0.135024 +162.1 100 +193.6 0.292551 +233 0.022504 +249.3 0.150026 +259.5 0.052509 +260.7 0.022504 +279.3 0.022504 +307.5 0.202535 +470.6 0.442577 + +# SampleName = Baclofen +# InChI = InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) +# InChIKey = KPYSYYIEGFHWSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -62.93230399998606 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101001001100000000100110010000100000000011001000011010001100001000101101111111011111000000000000000000000000000 +49.9 3.840878 +66.9 0.685871 +70.3 0.960219 +72.8 0.548697 +76.2 0.823045 +78.2 4.389575 +80.8 3.978052 +83.2 1.371742 +84.7 0.823045 +84.9 2.331962 +86.3 0.411523 +91 0.548697 +94.9 3.017833 +96.9 2.331962 +101.9 0.548697 +105.3 3.017833 +107.3 1.371742 +109.4 4.801097 +113 9.053498 +115 0.823045 +119 2.194787 +119.9 1.371742 +121.3 1.371742 +122.1 2.469136 +124 5.898491 +124.8 1.646091 +127.2 1.371742 +133 2.60631 +135.1 1.508916 +137.4 5.21262 +141.3 2.331962 +141.5 0.411523 +142.8 2.469136 +144.2 6.858711 +146.2 0.548697 +149.9 1.508916 +151.2 99.039781 +152.6 1.646091 +153.9 4.938272 +155.1 4.663923 +161.3 3.840878 +165.2 5.486968 +166.1 9.053498 +169.1 0.960219 +172.6 0.411523 +178.3 8.641975 +179 63.374486 +181.7 0.411523 +196.1 41.152263 +197.4 100 +214.3 22.770919 + +# SampleName = N-Acetylmuramate +# InChI = InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 +# InChIKey = MNLRQHMNZILYPY-MKFCKLDKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -118.34256799994591 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000001000001000100000011110010110000000000110100001010001001100011100011110010010011011111111110111000000000000000000000000000 +126 1.504691 +132.9 0.123916 +138 1.717118 +144.3 0.247831 +145.1 0.283236 +148 0.035404 +162.3 3.646663 +168 3.31032 +186.2 15.170827 +203.2 0.531067 +217.2 0.460258 +218.3 0.15932 +221.6 1.841034 +222.2 2.301292 +224.3 0.141618 +229.8 0.053107 +233.7 0.194725 +234.2 0.354045 +238.6 0.247831 +239.3 0.832006 +244.2 0.106213 +259.3 0.194725 +276.6 100 +277.6 4.390158 +294.4 88.210303 +312 0.035404 + +# SampleName = DAMGO +# InChI = InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 +# InChIKey = HPZJMUBDEAMBFI-WTNAPCKOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -266.0098400000379 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101100001111010000100010001111110011110010011110011000001110111111111111111111111111000000000000000000000000000 +131.5 1.245552 +203 1.779359 +204.3 0.711744 +257.3 2.313167 +280.4 2.313167 +298.4 4.982206 +338.1 1.423488 +353.3 1.779359 +363.1 3.914591 +394 1.245552 +398.5 0.711744 +452.4 0.533808 +453.4 2.491103 +478.5 1.601423 +514.7 100 + +# SampleName = Arginine ethyl ester +# InChI = InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12) +# InChIKey = AKGWUHIOEVNNPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100010000100010100101101000110011001010010000001000100001100101111111110010000000000000000000000000000 +44 0.143627 +55 0.10772 +60.2 11.992819 +62.9 0.502693 +70 100 +71.9 0.359066 +73.1 0.179533 +74.1 0.359066 +77.1 0.5386 +81.1 0.394973 +85.5 0.21544 +91 1.543986 +95.1 0.610413 +97 0.718133 +98.1 2.836625 +99.2 1.292639 +101.1 0.10772 +107.3 0.359066 +109.2 0.179533 +112.2 5.02693 +115.2 0.179533 +116.1 2.298025 +117 0.143627 +122.5 0.143627 +125.6 1.651706 +129.9 0.10772 +142.9 1.292639 +144 6.965889 +157.1 0.287253 +158.2 2.872531 +169.3 0.32316 +185.9 0.502693 +203.3 0.287253 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.22462399998608 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +74.7 0.289855 +82.8 0.193237 +111.9 0.483092 +115 0.338164 +123.4 0.531401 +128.9 1.932367 +137.2 0.917874 +138.3 0.772947 +150.2 0.241546 +156.1 3.429952 +169.1 0.338164 +173.6 0.193237 +186.9 0.628019 +189.2 10.628019 +203 0.338164 +212.8 0.241546 +214.1 0.386473 +217.5 0.434783 +232.3 2.463768 +249.4 100 +266.8 0.289855 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +44.6 0.211292 +55.5 0.058692 +59.8 0.035215 +65.1 0.504754 +68.9 0.093908 +70.2 0.082169 +74.2 0.035215 +77.3 0.093908 +78.9 0.1526 +81 0.187815 +82.2 0.082169 +85.2 0.1526 +86.7 0.117385 +91.1 100 +93.1 0.187815 +97.3 0.093908 +102.7 0.058692 +105.1 0.176077 +106.9 0.093908 +109.4 0.129123 +110 0.105646 +119 0.164339 +120.2 0.070431 +121.3 0.058692 +130.2 0.046954 +133.9 0.669093 +134.9 0.516493 +138.3 0.046954 +146.3 0.070431 +148.2 0.363892 +149 0.046954 +151.9 0.199554 +153.3 0.082169 +156.9 0.105646 +165.3 0.140862 +166.2 0.223031 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +35.8 0.203475 +39.5 0.046956 +46 0.25043 +50 3.286899 +58.1 42.917514 +68.2 0.156519 +69 0.125215 +70.8 0.125215 +71.8 0.109563 +85.9 0.203475 +87 1.627798 +104 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +40.7 1.707317 +44.9 4.634146 +45.3 2.195122 +56 1.463415 +58.1 1.95122 +62.8 9.512195 +69.2 11.219512 +73.3 2.439024 +76.9 12.439024 +80.4 1.219512 +81.2 2.926829 +83 2.682927 +84.9 2.439024 +96.2 38.292683 +107.6 1.463415 +109 1.463415 +110.3 0.97561 +113.7 0.731707 +123.2 0.97561 +124.1 100 +181.1 11.95122 + +# SampleName = 2-Amino-2-(hydroxymethyl)-1,3-propanediol +# InChI = InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 +# InChIKey = LENZDBCJOHFCAS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100000000010001000010000001100000010100101011111010010000000000000000000000000000 +30.2 2.702703 +41.3 0.900901 +44.9 0.825826 +56.1 51.876877 +57 35.810811 +57.9 0.45045 +62.8 1.501502 +69 15.765766 +72.9 0.825826 +73.9 12.387387 +77.3 0.525526 +78 0.675676 +86.3 3.228228 +87 9.459459 +89.9 0.750751 +91.7 0.3003 +94.3 0.45045 +95.8 0.225225 +104.1 100 +105.2 19.744745 +107 2.027027 +122.2 54.354354 + +# SampleName = 2-Amino-2-methylbutanoate +# InChI = InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) +# InChIKey = GCHPUFAZSONQIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001000010000000010000001101100000011001000010000000100000000110100111111110010000000000000000000000000000 +42 31.25 +45.2 52.083333 +55.3 89.583333 +56 29.166667 +57.1 100 +72 31.25 + +# SampleName = ACETANILIDE +# InChI = InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) +# InChIKey = FZERHIULMFGESH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990799998687 +# MSLevel = MS2 +# IonizedPrecursorMass = 136 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010100001010000001000000101000100001000001000001110111111000000000000000000000000000 +41.2 0.291181 +50 31.322795 +54.4 0.249584 +57.3 4.908486 +59.2 0.582363 +59.6 0.291181 +60.9 1.663894 +63 9.941764 +63.9 0.582363 +68 1.331115 +69 17.387687 +73 0.748752 +76 7.404326 +77.3 0.207987 +81.9 1.955075 +83.3 2.828619 +84.1 0.457571 +84.4 0.207987 +87 4.742097 +88.7 0.207987 +94.1 2.121464 +99.9 1.039933 +101 16.888519 +104.1 2.204659 +109.3 0.166389 +119.1 100 +136 74.916805 + +# SampleName = TETRAMETHYLENEDIAMINE +# InChI = InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 +# InChIKey = KIDHWZJUCRJVML-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399999467 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000001010000001000100001100101011010010000000000000000000000000000000 +43.2 0.017265 +55 0.345304 +72.1 100 +89 0.316529 + +# SampleName = N-Acetylglucosamine 1-phosphate +# InChI = InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 +# InChIKey = FZLJPEPAYPUMMR-FMDGEEDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.5437220000199 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000001000100000011110010110001000100110100001010001101100111100011110010010101011011111110111000000000000000000000000000 +43.3 22.033898 +50.2 8.474576 +57.3 100 +67.2 3.389831 +69.3 22.033898 +71 86.440678 +76.6 5.084746 +81.2 15.254237 +83.9 18.644068 +85 22.033898 +95.9 23.728814 +98.1 20.338983 +98.9 11.864407 +109.1 22.033898 +112.2 100 +122.4 5.084746 +124.2 6.779661 +125.9 15.254237 +134.3 11.864407 +138 86.440678 +145.2 8.474576 + +# SampleName = Palmitoleate +# InChI = InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/f/h17H +# InChIKey = SECPZKHBENQXJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -217.30420000000095 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +35.3 0.009181 +45.8 0.040168 +58.7 0.013772 +78.8 0.008034 +97.2 0.018363 +102.8 0.018363 +114.8 0.035577 +136.7 0.002295 +143.8 0.004591 +148.8 0.012624 +149.4 0.011477 +171.3 0.021805 +187 0.004591 +200.5 0.005738 +208.9 0.004591 +217.2 0.005738 +220 0.018363 +220.6 0.010329 +235.3 0.010329 +253.3 100 + +# SampleName = ETHYL PARA AMINO BENZOATE +# InChI = InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +# InChIKey = BLFLLBZGZJTVJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100101000000011001000000101001000001000101101111111111111000000000000000000000000000 +28.9 0.018377 +41 0.055132 +44.9 0.367546 +57 0.174584 +59 1.736653 +62.7 0.027566 +71.3 0.045943 +73.1 37.333456 +74.8 0.101075 +77 1.534503 +80.9 0.036755 +84.4 0.128641 +87.2 0.367546 +89.2 0.836166 +92 0.67996 +93.2 0.569696 +94.1 60.589911 +95.4 0.045943 +98.8 0.147018 +100.9 0.101075 +102.1 0.045943 +102.8 0.055132 +104.7 0.101075 +105.9 0.082698 +107 1.065883 +117.3 0.385923 +120.2 70.109345 +121.2 0.128641 +121.8 0.110264 +129.9 0.321602 +130.9 0.496187 +134.5 0.036755 +138.2 100 +149 0.992373 +166.1 5.522374 + +# SampleName = N-Acetyl-b-alanine +# InChI = InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) +# InChIKey = LJLLAWRMBZNPMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110000100100010001011100011110001001000011000001100000011000001111111110010000000000000000000000000000 +38.5 0.413223 +42.9 2.376033 +50 1.136364 +55.2 12.190083 +56 0.413223 +56.9 0.413223 +59.1 8.161157 +60 2.582645 +69 25.619835 +70.9 2.272727 +72.1 100 +73.2 8.367769 +78.7 0.826446 +83.2 5.991736 +85.9 2.272727 +90.2 42.252066 +96.9 23.657025 +100 7.231405 +114.2 44.524793 +115.3 29.132231 +132 1.549587 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +65.2 5.48495 +66.9 0.222965 +73.7 0.044593 +76.8 0.089186 +79.1 0.222965 +81.1 0.245262 +86.3 0.06689 +91 100 +92.2 0.156076 +115.5 0.089186 +134 0.602007 +135 0.289855 + +# SampleName = Cadaverine +# InChI = InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 +# InChIKey = VHRGRCVQAFMJIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799999369 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +30.2 0.065479 +41.1 0.463028 +44.1 0.028062 +66.9 0.191759 +69 11.767457 +73.4 0.032739 +86.2 100 +103.1 0.505121 + +# SampleName = Cadaverine +# InChI = InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 +# InChIKey = VHRGRCVQAFMJIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799999369 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +34.7 0.059538 +39.2 0.014009 +69.2 0.311701 +70.8 0.094561 +72.9 0.066543 +84.2 0.035023 +85.3 0.220642 +86.2 100 +102.9 87.447904 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.65155999998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 195 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +42.1 62.790698 +57 23.255814 +68.2 30.232558 +68.9 32.55814 +73.8 16.27907 +78.7 13.953488 +80.9 34.883721 +83.2 100 +90.9 16.27907 +91.8 13.953488 +94.9 23.255814 +108.1 20.930233 +109.2 20.930233 +110.1 23.255814 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.65155999998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 195 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +42.2 21.641791 +56 14.179104 +57 5.970149 +66.8 5.970149 +68.8 47.761194 +74 19.402985 +74.7 9.701493 +77.2 6.716418 +78.7 3.731343 +81.2 20.895522 +81.4 2.238806 +83.3 97.014925 +92.7 2.985075 +95.4 6.716418 +99 3.731343 +104.8 5.970149 +109 23.880597 +110.2 100 +111 8.955224 +123.1 44.029851 +135 5.970149 +138 76.865672 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.65155999998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 195 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +68.4 0.345821 +73 0.230548 +74.2 7.0317 +74.9 2.132565 +81 1.959654 +88.1 0.461095 +89 0.403458 +96.8 0.345821 +98.9 1.729107 +101.7 0.634006 +104.6 0.345821 +105.1 0.74928 +106.3 0.230548 +110 1.383285 +110.9 0.172911 +115.5 0.345821 +121.4 0.979827 +123 0.345821 +135.2 0.518732 +137.9 25.072046 +163.1 2.997118 +177.7 0.403458 +178.5 1.498559 +195.2 100 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.22462399998608 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +62.9 1.068376 +64.6 2.136752 +70.6 1.282051 +73.9 1.709402 +82.9 1.709402 +84.1 0.641026 +91.9 100 +93 13.888889 +94.7 0.854701 +98.9 1.495726 +102.4 1.923077 +104.9 1.495726 +108 89.74359 +109.9 1.923077 +114.8 0.42735 +128.7 2.350427 +137.4 1.923077 +156.2 25.641026 +249.5 1.068376 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +50.1 0.203102 +55.4 0.073855 +61.1 1.347858 +61.6 0.055391 +70.1 46.381093 +70.9 0.295421 +72.7 0.332349 +80.8 0.313885 +83.4 0.461595 +84.2 0.221566 +85.1 0.332349 +86.1 1.107829 +87 1.033973 +88.2 0.461595 +95.2 0.424668 +95.7 0.701625 +97 2.067947 +97.7 0.572378 +98.7 1.310931 +100.2 0.073855 +113.1 100 +114 16.875923 +115.3 21.104136 +116.2 15.177253 +119.1 0.092319 +119.8 0.073855 +123.1 0.609306 +126.4 0.055391 +130.2 0.77548 +130.9 0.720089 +133 0.480059 +134.1 1.292467 +141.2 4.837518 +142 1.606352 +147.2 0.14771 +157.9 0.38774 +159.1 80.982275 +176.2 3.600443 + +# SampleName = 2-Amino-2-methyl-1,3-propanediol +# InChI = InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 +# InChIKey = UXFQFBNBSPQBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000010001000010000001100000000100101011111110010000000000000000000000000000 +32 25 +40.9 100 +42.9 42.857143 +71.2 35.714286 +82.5 10.714286 +261.8 32.142857 + +# SampleName = Pyrrole 2-carboxylate +# InChI = InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) +# InChIKey = WRHZVMBBRYBTKZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.75239999999701 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000000000011000000000000000000000000111001000010000010100001000101100101101011011000000000000000000000000000 +40.1 2.924791 +46.1 0.835655 +66 100 +78.6 2.089136 +79.8 0.557103 + +# SampleName = NONANOIC ACID +# InChI = InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) +# InChIKey = FBUKVWPVBMHYJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -123.40381600000683 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +53.7 4.545455 +59 96.969697 +78.7 100 +96.7 6.060606 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.18784399999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 114 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +36.5 0.061947 +40.8 0.035398 +42.9 0.504425 +44 23.486726 +49.9 0.141593 +55.2 0.168142 +57.6 0.097345 +60.2 0.079646 +61 0.176991 +66.2 0.761062 +66.5 0.070796 +69.1 0.185841 +72.2 2.495575 +79 0.19469 +86.2 27.955752 +95.3 0.168142 +97 0.858407 +103.8 0.19469 +114.2 100 + +# SampleName = DAMGO +# InChI = InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 +# InChIKey = HPZJMUBDEAMBFI-WTNAPCKOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -266.0098400000379 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101100001111010000100010001111110011110010011110011000001110111111111111111111111111000000000000000000000000000 +134.1 3.076923 +135.9 4.102564 +203.6 7.179487 +219.3 5.641026 +221.5 3.589744 +257.3 6.666667 +258.1 4.615385 +280.6 15.384615 +290.2 3.076923 +363.1 4.102564 +394.5 8.717949 +425.5 3.589744 +453.6 100 +514.7 72.307692 + +# SampleName = Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +# InChIKey = PHIQHXFUZVPYII-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 887.5306600000386 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +54.2 0.022774 +60.2 0.028029 +71.6 0.007007 +75.9 0.007883 +79.9 0.009635 +85.2 0.065693 +89.2 0.018394 +98.9 0.015766 +102 0.175182 +103.2 0.608757 +104.4 0.003504 +108.4 0.00438 +109 0.030657 +111.2 0.010511 +111.7 0.008759 +113.3 0.010511 +127.1 0.167299 +130.2 0.017518 +144.6 0.016642 +145.3 0.451094 +162.2 100 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.18784399999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 114 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +42.2 2.236025 +43.2 39.130435 +44.2 100 +89.4 0.745342 +112.7 0.496894 + +# SampleName = (Aminomethyl)phosphonate +# InChI = InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) +# InChIKey = MGRVRXRGTBOSHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.805681999992771 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000110000000000000100001000001000000000000001000000000000101000000000010000101010100000100000000010101000111000001100000010100101011011010010000000000000000000000000000 +48.4 1.273885 +76.2 12.356688 +77.8 1.783439 +79.8 30.700637 +94.2 1.273885 +95.3 0.636943 +112.1 100 + +# SampleName = CARBAZOLE +# InChI = InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H +# InChIKey = UJOBWOGCFQCDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.7752879999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001100101100001000011101000000000000000000000000000 +42.6 2.325581 +45.1 100 +56.2 31.782946 +61 31.782946 +62.1 3.875969 +66.9 7.751938 +73.8 10.852713 +75.8 9.302326 +78.9 6.20155 +79.3 3.100775 +80.9 17.054264 +85.7 6.976744 +86.4 13.953488 +89.1 48.837209 +91.3 36.434109 +91.7 34.108527 +93.8 10.077519 +95.4 2.325581 +100 3.100775 +102.9 7.751938 +103.8 10.852713 +104.9 11.627907 +106.7 3.875969 +108.8 13.178295 +109.2 35.658915 +114.3 4.651163 +122.7 4.651163 +123.3 10.852713 +133.4 2.325581 +136.2 48.837209 +167 55.03876 +168.3 75.968992 + +# SampleName = Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +# InChIKey = PHIQHXFUZVPYII-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 887.5306600000386 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +28.9 0.334225 +38.9 0.40107 +41.1 2.072193 +43.1 79.34492 +44.1 12.700535 +44.9 14.438503 +56.3 0.668449 +57.3 12.700535 +58.3 100 +59.1 26.804813 +60.2 42.780749 +61.1 2.606952 +72.9 0.334225 +84 0.735294 +85.3 9.959893 +102 9.558824 +103 0.601604 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.18784399999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 114 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +43.2 8.101025 +44.1 100 +55 0.953062 +57 0.262092 +60.1 0.262092 +61.6 0.166786 +68.6 0.881582 +71.9 3.383369 +79 0.381225 +86.2 4.979747 +96.9 0.357398 +114 9.244699 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +39.1 0.716332 +41.3 0.859599 +55.2 2.292264 +58.4 1.002865 +59.3 0.716332 +61.9 1.002865 +62.8 18.911175 +73.2 2.148997 +73.8 1.432665 +76.9 18.338109 +80.8 4.87106 +84 0.859599 +84.5 1.862464 +89.1 6.303725 +90.2 4.727794 +95.9 3.151862 +99.3 0.859599 +101.1 2.722063 +101.9 5.730659 +107.1 3.581662 +108 2.43553 +109.9 1.002865 +113.8 0.286533 +118.7 0.286533 +120.3 1.719198 +120.5 0.429799 +121.1 0.716332 +124.2 38.681948 +149.1 0.716332 +163.2 0.859599 +164.1 4.87106 +181.1 100 + +# SampleName = (Aminomethyl)phosphonate +# InChI = InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) +# InChIKey = MGRVRXRGTBOSHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.805681999992771 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000110000000000000100001000001000000000000001000000000000101000000000010000101010100000100000000010101000111000001100000010100101011011010010000000000000000000000000000 +30 8.045977 +80.1 100 +83.1 11.494253 +112.3 11.494253 +260.4 8.045977 + +# SampleName = Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +# InChIKey = PHIQHXFUZVPYII-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 887.5306600000386 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +28.8 0.026903 +41.1 0.260066 +43 10.698592 +45 0.260066 +57.1 8.322124 +58.1 1.47072 +59.1 2.457179 +60.1 33.772756 +60.9 1.02233 +67.2 0.125549 +68.7 0.071742 +70.8 0.062775 +81.1 0.152453 +84.3 0.170388 +84.9 100 +88.2 0.062775 +88.9 0.017936 +95.1 0.026903 +99.2 0.071742 +102.1 62.819478 +102.9 85.741189 +108.9 0.107614 +112.8 0.053807 +116.8 0.089678 +118.5 0.053807 +120.9 0.098646 +144.3 0.107614 +162.3 12.321765 + +# SampleName = CARBAZOLE +# InChI = InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H +# InChIKey = UJOBWOGCFQCDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.7752879999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001100101100001000011101000000000000000000000000000 +44.9 11.787072 +50.1 5.893536 +55.9 2.471483 +56.3 1.711027 +60.9 2.091255 +73.1 7.794677 +75.1 2.661597 +76.1 5.13308 +78.2 2.281369 +80.8 1.711027 +84.5 0.760456 +85.9 3.422053 +89 100 +91.1 6.463878 +92 5.513308 +96.4 1.140684 +101 2.281369 +102.2 5.703422 +104.1 19.581749 +105.2 4.372624 +106.8 6.653992 +109.3 30.418251 +114.1 6.273764 +119.1 2.851711 +122 0.570342 +123 8.935361 +133 27.756654 +136 22.053232 +150.3 10.26616 +151.1 32.889734 +167.3 1.140684 +168.3 45.627376 + +# SampleName = DAMGO +# InChI = InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 +# InChIKey = HPZJMUBDEAMBFI-WTNAPCKOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -266.0098400000379 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101100001111010000100010001111110011110010011110011000001110111111111111111111111111000000000000000000000000000 +132.1 9.090909 +134.2 97.979798 +136.1 97.979798 +191.6 16.161616 +203.1 9.090909 +207.1 7.070707 +219.2 100 +223.4 28.282828 +226 2.020202 +235 12.121212 +280.4 10.10101 +290.3 34.343434 +292.5 18.181818 +297.4 12.121212 +325.3 4.040404 +367.5 5.050505 +382.7 7.070707 +394.5 5.050505 +425.4 2.020202 +453.4 62.626263 +496.2 4.040404 + +# SampleName = Carbachol +# InChI = InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1 +# InChIKey = VPJXQGSRWJZDOB-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -120.08014009072099 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000001000000000000100000100000000000000000000000010001000000110001101010000100000100111100111110011001000011000001101100001110101011111110010000000000000000000000000000 +43.2 0.143043 +44 15.344603 +45 45.006502 +56.3 0.83225 +58.3 2.639792 +59.1 0.806242 +60.2 20.76723 +61.8 0.429129 +71.2 4.447334 +86.3 1.703511 +88.1 100 +104.1 0.780234 + +# SampleName = Cystathionine +# InChI = InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +# InChIKey = ILRYLPWNYFXEMH-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -74.70392799996262 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +56 0.694006 +56.5 0.252366 +61.2 0.630915 +81.1 1.26183 +83 0.694006 +87 1.955836 +88.1 11.608833 +89.2 0.378549 +94.9 0.189274 +98.5 0.883281 +101.2 0.44164 +102.1 0.883281 +105.1 0.820189 +106 0.378549 +107.1 0.504732 +109 0.757098 +115.9 0.44164 +118.1 1.577287 +119.3 1.324921 +121.3 1.829653 +122.9 0.44164 +134.1 57.917981 +135.2 0.630915 +136.2 0.630915 +138.9 2.460568 +145.1 0.44164 +146.9 0.694006 +149.1 100 +151.7 0.315457 +153.3 0.504732 +159.8 0.378549 +161.4 0.44164 +162 0.378549 +163.3 1.514196 +167.5 0.694006 +168.9 0.126183 +177.2 28.07571 +181.2 0.378549 +188 0.44164 +191 0.504732 +205 1.514196 +206.4 0.820189 +207.1 3.217666 +223.3 13.880126 +225.2 0.820189 +227.4 0.189274 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -327.9768440000339 +# MSLevel = MS2 +# IonizedPrecursorMass = 460 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +45.7 18.181818 +59.2 100 +71.2 100 +78.6 36.363636 +82.8 36.363636 +89 63.636364 +100.8 90.909091 +136.7 27.272727 +154.6 18.181818 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 94 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +13.1 0.335196 +44.1 40.893855 +45 4.916201 +62.1 100 +77.3 12.849162 +94.2 22.793296 +95.1 0.893855 +271.2 0.335196 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -209.89193199994816 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +98.9 0.552486 +112 3.453039 +127.8 1.381215 +128.2 1.519337 +129.4 0.552486 +149.6 0.828729 +154.5 0.828729 +163.1 37.707182 +164.4 0.414365 +171.3 5.110497 +180.3 5.110497 +185.3 12.569061 +194 0.690608 +194.5 0.828729 +203.1 1.657459 +207.5 1.933702 +213.4 0.828729 +219.4 0.414365 +222.1 4.972376 +225.8 0.552486 +227.1 0.966851 +229.9 0.552486 +244.3 0.828729 +253.1 0.690608 +261.3 10.220994 +265.1 1.519337 +268.3 3.453039 +273.7 0.276243 +287.5 1.104972 +293.5 1.933702 +295.7 6.353591 +306.4 4.696133 +312.6 100 +347.6 0.552486 +406.7 0.828729 +423.4 90.745856 + +# SampleName = TETRAMETHYLENEDIAMINE +# InChI = InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 +# InChIKey = KIDHWZJUCRJVML-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399999467 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000001010000001000100001100101011010010000000000000000000000000000000 +30.1 100 +44.1 62.5 +55 37.5 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -125.52905600000486 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +40.9 39.130435 +58.4 21.73913 +59.1 65.217391 +88.2 26.086957 +130.9 100 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -209.89193199994816 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +43.8 3.349282 +55.8 2.392344 +68.8 1.435407 +72.4 0.956938 +74 61.722488 +77.1 2.870813 +79.9 7.655502 +81 100 +84.3 4.30622 +96.2 14.832536 +98.2 4.30622 +106.3 1.913876 +107.9 1.913876 +111.3 1.913876 +112.1 75.119617 +120.2 5.263158 +124.4 25.837321 +136.9 3.827751 +154 12.440191 +163.2 14.354067 +190.2 3.827751 +222.5 4.30622 + +# SampleName = Na-Benzenolarginine ethylester +# InChI = InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) +# InChIKey = YQDHCCVUYCIGSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -176.4665639999521 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001110010000100010100111101001110011001010010000001100101011101101111111111111000000000000000000000000000 +69.9 0.033376 +70.8 0.012211 +73.2 0.003256 +77 0.005698 +77.3 0.002442 +95.2 0.084661 +96.9 0.014653 +98 0.07652 +105 0.985811 +106.9 0.002442 +112.1 0.20514 +113.3 0.34597 +114.2 0.095244 +115.3 0.010583 +116.2 0.009769 +117.5 0.009769 +121.2 0.004884 +122.2 0.464007 +123.4 0.035004 +123.9 0.013839 +125.8 0.016281 +127.2 0.020351 +130.1 0.021165 +138.3 0.004884 +141 0.074892 +141.9 0.366321 +142.7 0.007326 +144.1 0.339458 +145.1 0.046401 +149.9 0.02605 +157.4 0.013839 +158.3 0.016281 +158.8 0.018723 +160.4 0.007326 +164.4 0.023607 +169.2 0.041516 +169.9 0.148971 +172.9 0.012211 +173.4 0.054541 +174.3 0.590184 +175.3 0.006512 +178.3 0.491685 +184.3 0.035818 +186.2 0.065124 +187.1 1.479938 +191.4 0.00407 +192.3 0.070822 +195 0.002442 +199 0.016281 +200.3 0.025235 +201.3 0.652052 +202.3 0.441214 +206.4 0.003256 +211.1 0.007326 +216.4 0.55518 +219.3 1.601231 +220.3 0.318292 +226.1 0.00407 +227.5 0.054541 +229.1 0.002442 +230.3 0.024421 +233.2 0.047215 +244.3 1.617512 +245.5 0.011397 +247.5 6.159081 +248.5 8.922771 +251.8 0.002442 +261.3 0.750552 +262.4 0.336201 +265.5 0.621932 +269.4 0.022793 +271.3 0.00407 +272.4 0.050471 +273.5 2.166994 +279.5 0.411094 +290.4 13.509927 +306.9 0.170136 +307.6 100 +308.4 0.00814 + +# SampleName = Bekanamycin +# InChI = InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 +# InChIKey = SKKLOUVUUNMCJE-FQSMHNGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -261.31838399999197 +# MSLevel = MS2 +# IonizedPrecursorMass = 484 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +132 0.746269 +133.9 0.223881 +161.2 7.313433 +162.1 1.865672 +163.4 35.970149 +186.1 1.567164 +203 0.746269 +205.5 16.567164 +233.4 3.208955 +234.4 5.597015 +235.4 4.552239 +243.2 0.373134 +280.5 0.223881 +323.8 5.447761 +324.7 84.029851 +351.5 2.761194 +365.5 7.089552 +449.4 0.522388 +467.3 1.343284 +484.6 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 94 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +43.9 100 +44.8 46.153846 +51.3 61.538462 +61.6 15.384615 + +# SampleName = Bekanamycin +# InChI = InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 +# InChIKey = SKKLOUVUUNMCJE-FQSMHNGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.5 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +30.7 0.353149 +43.9 1.000589 +44.8 0.529723 +55.3 1.530312 +55.9 5.120659 +58.3 1.177163 +60.1 7.828134 +67.2 0.412007 +68 13.537375 +69 8.887581 +69.8 6.474397 +71.2 3.649205 +71.8 14.832254 +73.1 4.414361 +73.8 0.412007 +77.8 0.882872 +80.2 44.673337 +81.1 1.942319 +82.1 6.474397 +83.1 6.238964 +84.2 45.320777 +85.1 9.064155 +86.2 15.538552 +88 1.706886 +89.9 0.882872 +91.9 0.765156 +95.1 0.588582 +96.1 23.89641 +97 18.952325 +97.9 22.366098 +98.9 1.236021 +100.2 1.58917 +102.1 34.196586 +103 2.177752 +106.4 0.470865 +107.3 1.177163 +108 7.533843 +108.9 4.532078 +110.4 6.180106 +111.1 0.588582 +114.2 100 +114.7 3.354915 +116.1 0.412007 +119.9 1.294879 +123.9 0.588582 +125 3.001766 +126.2 6.06239 +127.2 2.118893 +128 2.472042 +132 0.824014 +138.9 0.117716 +142.3 0.412007 +143.2 5.297234 +144.3 5.709241 +145.3 12.772219 +146.1 3.237198 +150.5 0.294291 +152.4 0.529723 +161.3 11.47734 +162.3 5.002943 +163.1 71.277222 +164.3 0.706298 +169.1 1.942319 +170.3 0.529723 +173.3 1.177163 +174.9 0.235433 +187.2 7.474985 +188.1 0.588582 +205.3 7.298411 + +# SampleName = Bekanamycin +# InChI = InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 +# InChIKey = SKKLOUVUUNMCJE-FQSMHNGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -261.31838399999197 +# MSLevel = MS2 +# IonizedPrecursorMass = 484 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +80 0.378993 +84 0.433135 +84.8 0.108284 +97.2 0.433135 +101.4 0.324851 +102.4 0.324851 +114 2.869518 +120.4 0.703844 +124.7 0.541419 +132.3 0.812128 +142.8 1.407688 +143.3 0.920411 +144.9 0.541419 +161.1 23.064429 +162 5.197618 +163.2 100 +164.5 0.162426 +170.1 0.270709 +174.2 0.974553 +175.2 1.028695 +185.9 0.86627 +187.2 2.003249 +203.4 1.407688 +205.5 44.504602 +208.4 0.216567 +233.2 1.46183 +234.2 2.490525 +235 1.570114 +252.4 0.487277 +255 0.108284 +270.4 0.324851 +288.2 0.324851 +305.2 0.162426 +323.5 2.003249 +324.6 24.038982 +334.1 0.378993 +348.4 0.541419 +351.4 1.515972 +365.5 2.598809 +449.3 0.216567 +484.4 2.869518 +506.5 0.433135 + +# SampleName = Bekanamycin +# InChI = InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 +# InChIKey = SKKLOUVUUNMCJE-FQSMHNGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.5 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +44.2 0.147362 +55.8 0.383142 +60.1 1.178898 +68 2.092543 +69.1 1.44415 +70.2 1.149425 +70.9 0.501032 +71.9 3.507221 +73.2 2.65252 +73.7 0.176835 +80 23.253758 +81.3 0.884173 +81.9 1.827291 +83 1.620984 +84.1 20.100206 +84.9 3.153551 +86.1 6.041851 +88 0.589449 +90 0.324197 +96 8.93015 +96.9 5.717654 +97.9 18.066608 +98.9 1.09048 +100.1 0.501032 +100.7 0.530504 +102 3.801945 +103.1 2.033599 +106.9 0.294724 +108 2.387268 +109 3.418803 +114.2 58.679635 +115.3 1.915709 +116.2 0.265252 +120 2.623047 +125.1 2.092543 +125.9 4.302977 +127 1.44415 +132 0.559976 +142.9 9.578544 +144.1 10.934276 +145 3.330386 +146.2 0.707339 +149.5 0.088417 +151.3 0.206307 +152.4 0.11789 +161.1 29.295609 +162.3 16.327734 +163.3 100 +164.2 1.591512 +169.3 0.707339 +187.2 6.159741 +205.5 26.554671 +206.1 0.795756 +323.5 1.237843 +324.5 4.126142 +325.7 0.176835 + +# SampleName = Bis(3-Aminopropyl)amine +# InChI = InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 +# InChIKey = OTBHHUPVCYLGQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.52354399997603 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001000000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +38.8 0.519931 +40.9 7.62565 +41.9 3.292894 +43 4.159445 +44.1 31.889081 +55.1 4.852686 +58.2 72.270364 +69.1 2.599653 +70 100 +72.9 1.039861 +74 1.213172 +98.1 21.663778 + +# SampleName = N-Acetyl-L-Leucine +# InChI = InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +# InChIKey = WXNXCEHXYPACJF-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46933999998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010001000000000001110010000000000001011100101010001001000010000000101000010010000111111110010000000000000000000000000000 +43.1 100 +44.1 55.813953 +54.7 55.813953 +68.1 25.581395 +69.1 13.953488 +76.8 16.27907 +86.2 11.627907 +91.4 11.627907 + +# SampleName = Bekanamycin +# InChI = InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 +# InChIKey = SKKLOUVUUNMCJE-FQSMHNGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.5 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +72 0.317771 +73.1 1.44219 +80 11.390858 +81.1 0.268883 +81.9 0.806649 +84 4.497678 +85.4 1.197751 +86.3 1.124419 +89.8 0.171107 +95.8 1.319971 +96.8 1.0022 +98 11.073087 +98.9 0.415546 +101.8 0.293327 +103.2 4.668785 +108.2 0.757761 +108.9 1.906624 +114 28.232706 +115.3 0.464434 +119.9 4.302127 +125 2.175507 +126.2 2.786605 +127.1 0.684429 +143.1 22.586165 +144.2 11.097531 +145.1 0.635541 +152.9 0.146663 +161.1 38.670252 +162 34.832559 +163.3 21.999511 +164.1 0.415546 +187 0.391102 +194.5 0.097776 +202 0.12222 +202.8 0.12222 +205.3 10.633097 +207.5 0.195551 +210 0.097776 +225.1 0.928868 +234 0.977756 +242.8 100 +251.5 0.097776 +288.6 0.244439 +306.6 0.244439 +323.5 33.439257 +324.8 90.173552 +325.6 2.56661 +347.4 0.342215 +347.8 0.146663 +349.3 0.048888 +365.2 2.077732 + +# SampleName = Amifostine +# InChI = InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) +# InChIKey = JKOQGQFVAUAYPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -61.37596999997186 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000101000000000011101010101100000000101010100001100000100010101011110000001100100011100101011011010010000000000000000000000000000 +78.1 0.174095 +78.8 0.121866 +89.2 0.104457 +93.4 0.139276 +101.9 0.261142 +105.1 1.584262 +109.1 0.104457 +114.4 1.288301 +115.2 0.156685 +120.9 0.156685 +121.6 0.208914 +123.1 0.522284 +127.3 0.435237 +129.9 0.104457 +130.8 0.261142 +133.1 0.348189 +134.8 0.226323 +135.3 0.156685 +137.4 0.156685 +139.1 1.392758 +139.8 0.278552 +143.2 0.243733 +147.3 0.574513 +151.4 0.069638 +153.2 0.452646 +155.3 0.156685 +165.2 0.870474 +179.2 0.156685 +179.8 0.104457 +182.2 0.191504 +183.4 0.870474 +197.3 2.350279 +198.4 100 +200.8 0.121866 +215 6.371866 + +# SampleName = Ne-Acetyllysine +# InChI = InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +# InChIKey = DTERQYGMUDWYAZ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -123.3683719999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011100011110011001001010000001100100011100101111111110010000000000000000000000000000 +45.9 0.039187 +80.4 0.009797 +84.4 0.274308 +97.7 0.014695 +99.4 0.007348 +113.1 0.041636 +114.2 0.004898 +115.7 0.012246 +116.4 0.012246 +121.3 0.017144 +125.4 0.048984 +126.1 7.220181 +129.1 0.068577 +130.2 0.093069 +139 0.048984 +143.1 4.293412 +144.3 0.318393 +147 0.009797 +152.8 0.071026 +154.1 0.078374 +157.2 0.205731 +158.1 0.039187 +171.1 0.041636 +172.2 0.480039 +174.2 0.012246 +189.2 100 + +# SampleName = Bekanamycin +# InChI = InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 +# InChIKey = SKKLOUVUUNMCJE-FQSMHNGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.5 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +41 1.76565 +43 1.444623 +44 5.778491 +44.9 2.247191 +53.2 3.852327 +54.2 3.049759 +55 8.507223 +56.2 24.879615 +57.2 3.5313 +57.9 4.494382 +60.2 24.077047 +61.2 3.210273 +64.9 0.802568 +67.2 1.444623 +68.2 60.192616 +69 36.597111 +70.2 18.619583 +71.1 10.272873 +72.1 27.76886 +72.9 8.507223 +74.2 1.444623 +77.9 3.5313 +79.3 1.76565 +80 93.097913 +80.9 6.741573 +82.2 13.483146 +83.2 23.916533 +83.9 100 +85.1 33.707865 +86.1 38.362761 +88.1 3.852327 +92.1 4.173355 +93.8 0.963082 +96 55.537721 +97 33.065811 +98 31.460674 +99 2.568218 +100.4 2.247191 +102 46.869984 +102.9 2.407705 +105.3 0.642055 +106.4 1.605136 +108.2 9.149278 +108.9 10.914928 +110.2 22.953451 +112 1.123596 +112.6 1.123596 +114.2 81.861958 +115.2 3.210273 +125.9 4.333868 +128 7.383628 +141.1 0.963082 +142.8 0.963082 +143.3 1.444623 +145.1 16.853933 +146.1 5.778491 +151.8 0.642055 +152.4 1.605136 +154.4 0.802568 +161 1.926164 +163.3 25.361156 +169.9 0.642055 +205.1 1.605136 + +# SampleName = Betaine-Aldehyde +# InChI = InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 +# InChIKey = SXKNCCSPZDCRFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.61642409073568 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000010000000001000001001000000110001111010110010000000000000000000000000000 +50.1 0.669456 +70.1 1.087866 +83.7 1.67364 +85 9.121339 +102.1 100 + +# SampleName = Bis(3-Aminopropyl)amine +# InChI = InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 +# InChIKey = OTBHHUPVCYLGQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.52354399997603 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001000000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +49.9 2.035436 +58.3 0.221472 +63.9 0.305843 +67.6 0.021093 +68.9 0.179287 +70.7 0.052731 +72.2 0.08437 +73.9 4.081417 +75.1 0.601139 +78.2 0.337482 +80.7 0.221472 +81.9 0.474583 +83.3 0.421852 +86.2 1.307741 +97.2 0.928074 +98 2.014343 +99 0.073824 +100 0.674963 +114.4 0.242565 +115.3 21.187513 +132.1 100 + +# SampleName = Bis(3-Aminopropyl)amine +# InChI = InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 +# InChIKey = OTBHHUPVCYLGQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.52354399997603 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001000000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +41.1 0.226171 +43.8 0.355412 +49.9 0.096931 +55 2.261712 +58.1 23.457189 +59 1.357027 +69 5.49273 +69.9 4.975767 +71.3 0.161551 +71.9 0.096931 +73 1.227787 +73.9 7.495961 +75.1 9.14378 +78.6 0.096931 +79.9 0.129241 +83.3 0.484653 +86.2 2.520194 +87 0.872375 +90 0.129241 +97.4 5.298869 +98 100 +100.1 0.581583 +113.3 0.355412 +114.3 0.355412 +115.3 57.996769 +132.2 30.759289 + +# SampleName = Bis(3-Aminopropyl)amine +# InChI = InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 +# InChIKey = OTBHHUPVCYLGQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.52354399997603 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001000000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +41 1.486486 +44.2 11.283784 +55.1 3.648649 +58.1 67.5 +59.1 2.027027 +66.8 0.472973 +69.2 4.594595 +70 53.783784 +72.2 0.675676 +72.7 1.148649 +74 3.783784 +75.1 2.432432 +79.3 0.405405 +83 0.27027 +83.9 0.810811 +86.2 1.283784 +96.9 1.486486 +97.9 100 +115.1 4.932432 +131.8 0.337838 + +# SampleName = Bekanamycin +# InChI = InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 +# InChIKey = SKKLOUVUUNMCJE-FQSMHNGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.5 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +29.9 1.863354 +41.9 2.484472 +43.1 2.484472 +44.1 4.968944 +45.2 7.763975 +46.7 1.552795 +52.9 6.521739 +55.2 17.701863 +56.3 38.819876 +57 9.937888 +58.3 4.658385 +60.2 33.229814 +60.8 1.552795 +67 6.21118 +68 99.068323 +69 59.31677 +69.9 20.186335 +71 9.31677 +72 35.403727 +73.1 3.726708 +77.8 5.279503 +79 4.037267 +80 100 +81.3 8.695652 +82.1 24.84472 +83.2 16.459627 +84 66.770186 +85 27.639752 +86.4 19.875776 +92 8.695652 +96 40.372671 +97 23.291925 +97.8 15.838509 +99.9 1.863354 +102.3 15.52795 +106.3 1.552795 +108.2 4.968944 +109 3.10559 +110.4 8.695652 +114.2 31.055901 +127.9 1.552795 +142.2 0.931677 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 913.7454079999969 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +41.2 0.040833 +42 0.168436 +43.1 0.193957 +44 0.296039 +45.8 0.076562 +55.3 0.188853 +56.2 0.341976 +57.2 0.122499 +58.1 100 +59.2 10.963659 +71.6 0.061249 +73.9 0.102082 +82.4 0.071458 +85.1 0.030625 +88.1 0.035729 +102 0.056145 +116.9 0.020416 +117.2 0.025521 +118.1 0.418538 + +# SampleName = Betaine-Aldehyde +# InChI = InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 +# InChIKey = SXKNCCSPZDCRFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.61642409073568 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000010000000001000001001000000110001111010110010000000000000000000000000000 +58.1 6.079027 +58.8 10.334347 +74.2 16.717325 +84.1 2.12766 +84.9 8.81459 +102.1 100 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -18.41986600004475 +# MSLevel = MS2 +# IonizedPrecursorMass = 367 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +59 0.564217 +79 3.162584 +83.9 0.029696 +93.1 0.074239 +96.9 8.87899 +110.8 0.668151 +126.9 0.13363 +134 0.089087 +138.9 0.757238 +147.2 0.163326 +147.9 0.163326 +151.3 1.440238 +152.2 1.039347 +155.1 0.207869 +164.1 0.074239 +169.1 0.222717 +175.9 0.193022 +179.1 0.044543 +181.9 0.13363 +193 0.876021 +194.1 0.727543 +197.1 0.044543 +211.2 11.091314 +232.6 0.074239 +235.2 0.059391 +237.4 0.252413 +249.2 0.371195 +255 0.044543 +257 2.821084 +261.8 0.103935 +269.1 0.029696 +280.1 6.681514 +284.6 0.13363 +307 0.534521 +320.7 0.386043 +321.3 13.066073 +323.3 100 +329 0.044543 +330.9 0.074239 +366.6 0.326652 +367.2 22.969562 + +# SampleName = Ne-Acetyllysine +# InChI = InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +# InChIKey = DTERQYGMUDWYAZ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -123.3683719999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011100011110011001001010000001100100011100101111111110010000000000000000000000000000 +41.1 0.221204 +41.9 0.221204 +43 2.117238 +55.1 1.358824 +56.3 9.796176 +57.3 0.205404 +65.2 0.221204 +66.9 3.586665 +68.3 0.189603 +68.9 0.853215 +73.9 0.205404 +80.3 0.079001 +82 0.758414 +84.2 100 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 913.7454079999969 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +11.2 0.196584 +41.5 0.135152 +42.1 1.056641 +43.1 1.37609 +43.9 0.663472 +45.3 0.03686 +56.2 0.909203 +58.3 100 +59.1 2.113282 +60.6 0.049146 +164.2 0.03686 + +# SampleName = 2-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 +# InChIKey = GXIURPTVHJPJLF-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.336805999988655 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +43 0.125723 +74.8 0.088006 +79 100 +96.3 0.113151 +96.9 12.936887 +104.9 0.150867 +137.2 0.088006 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 +# InChIKey = AVKUERGKIZMTKX-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.90308800001503 +# MSLevel = MS2 +# IonizedPrecursorMass = 350 +# NumPeaks = 20 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +39.1 2.580645 +69.1 5.806452 +70.3 10.967742 +72.2 41.290323 +82.1 9.032258 +83.8 3.870968 +85.3 3.870968 +90.3 100 +99.2 7.741935 +100.5 2.580645 +111 5.806452 +116.4 5.806452 +117.3 4.516129 +127.2 20 +128.3 27.096774 +163.1 12.258065 +176 1.935484 +224.6 3.870968 +228.6 1.935484 +263.3 8.387097 + +# SampleName = Ne-Acetyllysine +# InChI = InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +# InChIKey = DTERQYGMUDWYAZ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -123.3683719999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011100011110011001001010000001100100011100101111111110010000000000000000000000000000 +43 0.159294 +46 0.110281 +56.2 0.134787 +66.9 0.183801 +69.9 0.07352 +70.3 0.040845 +72 0.044929 +73.9 0.03676 +79.2 0.012253 +80.7 0.03676 +81.7 0.03676 +82.5 0.061267 +84.1 100 +84.8 0.159294 +85.5 0.012253 +93.6 0.069436 +95.1 0.065351 +97.7 0.151125 +101.8 0.077605 +105.8 0.024507 +106.9 0.020422 +108.4 0.020422 +111.2 0.012253 +112.1 0.465629 +113.3 0.049014 +122.2 0.016338 +126.1 7.286689 +129.3 0.085774 +130.2 1.80125 +135.6 0.032676 +146.2 0.020422 +147.2 0.07352 +153.2 0.040845 +159.9 0.020422 +171.5 0.012253 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.96714799998381 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +44.9 0.895255 +75.2 0.447628 +75.8 0.358102 +81.4 0.716204 +88.4 2.238138 +92.3 5.371531 +92.5 0.80573 +94.2 2.148612 +94.9 0.537153 +107.1 1.969561 +108 100 +120.2 7.78872 +121.9 1.700985 +123.2 1.074306 +123.5 0.179051 +134.9 0.80573 +136 23.54521 +138.3 16.830797 +148.5 0.358102 +150.5 1.432408 +151.3 0.716204 + +# SampleName = Betonicine +# InChI = InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 +# InChIKey = MUNWAHDYFVYIKH-RITPCOANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599999085 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000011000000010110000001011100100010001001100110000111001101001000011100010010111011111111110011000000000000000000000000000 +55.2 6.91358 +57.3 1.728395 +58.4 1.728395 +59.1 1.975309 +69.3 11.851852 +70.9 15.061728 +72.6 3.209877 +73.1 7.654321 +77.8 1.481481 +80.8 8.395062 +83.3 27.160494 +85.2 18.271605 +86.8 1.234568 +88.3 3.950617 +90.9 1.975309 +97.3 56.296296 +99.2 1.975309 +100.1 7.160494 +100.8 1.975309 +101.4 0.740741 +106.8 36.049383 +111.5 0.493827 +114 7.407407 +125.1 49.382716 +140.1 1.728395 +143.1 51.604938 +160.1 100 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.56873999999107 +# MSLevel = MS2 +# IonizedPrecursorMass = 365 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +185.1 1.074114 +190.2 0.75188 +190.9 0.75188 +191.3 0.644468 +198.1 1.503759 +199 1.825994 +227 1.611171 +231 0.322234 +234.1 0.75188 +236.4 0.537057 +240.2 0.75188 +240.5 0.644468 +245.5 0.537057 +257.2 0.537057 +259.4 0.322234 +268.9 0.966702 +271.5 0.322234 +279.1 0.859291 +284 0.859291 +289 1.611171 +301.4 1.611171 +303.6 0.644468 +305.5 2.577873 +310.8 0.322234 +319.5 0.75188 +321 0.75188 +329.1 0.644468 +333.5 6.22986 +347.3 10.09667 +348.4 2.040816 +365.3 100 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.56873999999107 +# MSLevel = MS2 +# IonizedPrecursorMass = 365 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +80.7 3.669725 +83.3 3.669725 +97.1 8.256881 +104.7 21.100917 +105.4 3.669725 +108.2 7.33945 +129.2 7.33945 +134.8 3.669725 +151.8 10.091743 +156.5 5.504587 +169 7.33945 +180.8 6.422018 +182.4 7.33945 +184.3 69.724771 +187.1 8.256881 +193.5 5.504587 +196.1 15.59633 +197.2 11.009174 +207.6 3.669725 +212.1 38.53211 +223.4 6.422018 +240.4 100 +248.4 5.504587 +253.5 2.752294 +266.3 11.009174 +283.3 3.669725 +297.5 3.669725 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +36 0.305556 +50.1 13.305556 +64 1.111111 +69.2 0.333333 +72.7 0.166667 +74.1 0.361111 +77.8 3.75 +81.9 1.083333 +83.2 0.916667 +86.4 0.333333 +90.1 8.138889 +97.1 2.333333 +98.7 0.333333 +100 3.972222 +114.1 1 +115.1 44.25 +132.1 100 +132.9 0.083333 +154.2 0.083333 + +# SampleName = N-Acetylmuramate +# InChI = InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 +# InChIKey = MNLRQHMNZILYPY-MKFCKLDKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -118.34256799994591 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000001000001000100000011110010110000000000110100001010001001100011100011110010010011011111111110111000000000000000000000000000 +42.9 0.594916 +55.4 1.568415 +57.1 2.974581 +60.1 3.028664 +68.2 0.865333 +69.1 9.194159 +70.1 2.758248 +71 1.514332 +72 1.892915 +80.1 5.029746 +81.1 8.653326 +82.1 1.243916 +83.2 3.353164 +84 35.045971 +85.1 1.027582 +86.2 0.703083 +93 0.3245 +96.1 41.968632 +97.2 11.249324 +98.1 18.063818 +99.1 4.59708 +100.3 0.973499 +101.1 1.189832 +102.1 0.919416 +103.3 1.676582 +105.8 0.378583 +108 2.379665 +109 15.738237 +110.2 1.730665 +111 0.757166 +112.9 0.432666 +114 2.325581 +115.2 0.48675 +118.3 0.216333 +120.6 0.216333 +124.3 1.730665 +126.1 20.876149 +127.1 2.487831 +128.9 0.811249 +133.3 0.216333 +135.7 0.378583 +138.3 100 +141.1 0.757166 +144.2 18.658734 +149.9 0.3245 +157 0.648999 +157.2 0.270416 +161.4 3.46133 +161.9 1.081666 +168.1 0.432666 +171 0.270416 +185.8 0.16225 +221.2 0.3245 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +49.9 0.253718 +60.7 0.140954 +68.3 0.317147 +70 0.15505 +73.6 0.035239 +80.8 0.042286 +82.9 0.169145 +83.5 0.049334 +86.4 0.028191 +95.4 0.042286 +97 0.063429 +99.1 0.133907 +100.6 0.035239 +102.7 0.042286 +104.1 0.105716 +113.1 1.32497 +113.9 0.310099 +115.4 0.937346 +115.9 1.754881 +117 0.056382 +123.4 0.126859 +125.2 0.042286 +126.1 0.140954 +126.7 0.035239 +130.2 0.669533 +133.2 0.58496 +134.9 0.014095 +141.1 1.007823 +144 0.211431 +158.2 0.852773 +159.1 57.269716 +176.2 100 +177.2 0.056382 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.866307999956 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +55 0.164672 +63.2 0.17565 +71.7 0.384235 +73.2 0.274454 +81 0.17565 +81.8 0.131738 +83.4 1.679657 +91.9 0.065869 +93.1 1.020968 +94.4 0.065869 +95 6.71863 +99.2 0.087825 +105.2 0.164672 +108.7 0.076847 +110.1 100 +111.2 0.274454 +111.5 0.186629 +117 0.351301 +117.9 1.317378 +121 0.131738 +122.3 10.319464 +124 0.241519 +128.2 0.054891 +134 0.12076 +135.9 0.944121 +138.1 0.17565 +139.3 0.142716 +145 0.614777 +146 4.544956 +147.9 0.054891 +152.2 2.305412 +156.2 13.975189 +164.3 7.421232 +167.5 0.076847 +174.2 0.845318 +180.3 0.153694 +181.1 1.460094 +192.2 0.307388 +195.1 0.131738 +210.1 0.735536 +227.1 0.087825 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.56873999999107 +# MSLevel = MS2 +# IonizedPrecursorMass = 365 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +96.8 2.189781 +105.2 14.59854 +111.1 1.459854 +156.5 2.919708 +167 4.379562 +181 2.919708 +183.3 2.919708 +184 10.218978 +186.9 8.029197 +189.3 3.649635 +191 5.109489 +192.8 5.839416 +197 7.29927 +199.1 8.759124 +206.2 2.189781 +212 5.109489 +213.5 3.649635 +217.8 2.919708 +219.1 4.379562 +232.8 2.919708 +236.9 2.919708 +240.4 78.832117 +245.6 5.109489 +262.4 2.189781 +266 5.839416 +273.2 5.109489 +283 10.218978 +284.5 51.824818 +292.5 10.218978 +305.1 2.919708 +333.3 8.759124 +347.5 22.627737 +348.5 10.948905 +365.4 100 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +43 0.15804 +55 0.1317 +57.1 0.1317 +61.1 0.895562 +68.1 0.513631 +69.3 0.263401 +70 100 +71.3 0.763861 +72.7 0.592651 +73.8 0.342421 +78.9 0.09219 +79.4 0.03951 +81.1 0.355591 +83.1 0.15804 +84 0.539971 +84.8 0.19755 +86.2 3.569077 +86.9 0.07902 +88.1 0.23706 +90.8 0.06585 +93.3 0.05268 +94.9 0.355591 +95.9 1.461873 +97 0.592651 +98.3 0.395101 +99 1.079942 +102.4 0.05268 +106.5 0.06585 +113.3 33.346503 +114.2 5.03095 +115.3 0.869222 +116.2 1.949164 +116.6 0.18438 +123.5 0.25023 +130.4 0.05268 +133.5 0.06585 +133.9 1.066772 +140.8 0.17121 +142.2 0.18438 +142.8 0.03951 +157.8 0.07902 +159.1 1.251152 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.866307999956 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +43 0.080619 +44.4 0.064495 +55.1 0.951306 +56.5 0.112867 +63 0.096743 +68.1 1.241535 +69.3 0.112867 +71.9 0.532086 +73.2 0.161238 +81.1 0.999678 +82.2 1.30603 +83.2 12.270235 +92.1 0.306353 +93 8.62625 +95 14.221219 +103.8 0.032248 +107.2 0.145114 +109 0.290229 +110.1 100 +111.3 0.386972 +114.8 0.177362 +116.3 0.483715 +116.9 0.693325 +118 3.57949 +122.2 5.143502 +126.9 0.048371 +129.4 0.080619 +136 0.386972 +138.5 0.048371 +144.9 0.161238 +146.2 2.06385 +156.3 1.338278 +164.1 0.515963 +173 0.032248 +180.8 0.048371 +194.1 0.032248 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.65155999998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 195 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +44.7 0.486027 +56.9 1.45808 +68.9 6.075334 +73.9 10.449575 +75.1 1.579587 +80.6 1.701094 +83.1 6.925881 +87.8 0.486027 +96.8 0.72904 +97.4 0.243013 +99 1.45808 +106.3 0.607533 +108.9 3.523694 +110.1 35.601458 +111.1 2.065614 +120 0.486027 +121.8 1.45808 +123 2.430134 +134.9 0.72904 +135.6 0.607533 +138.1 100 +163 2.673147 +195.2 23.329283 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -16.854703999996445 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +38.9 31.25 +43.3 53.125 +45.1 15.625 +46.2 12.5 +55.1 56.25 +57.9 71.875 +62.9 15.625 +73 56.25 +73.7 9.375 +77.1 100 +78.9 21.875 +90.8 9.375 +108.8 12.5 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +43.1 1.121892 +44.7 0.075804 +55.1 0.181928 +57.4 0.21225 +59.3 0.030321 +60.9 0.530625 +67.1 0.060643 +67.9 1.788963 +70 100 +71.1 0.454821 +72.9 0.197089 +83.9 0.242571 +86.2 1.622195 +87.7 0.060643 +91.7 0.166768 +93.3 0.121286 +94.9 0.106125 +96.3 0.363857 +96.5 0.136446 +98.1 0.227411 +98.6 0.166768 +104.8 0.075804 +113.2 1.713159 +113.9 0.394178 +116.9 0.045482 +130.7 0.166768 +134.2 0.515464 +159.5 0.090964 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -16.854703999996445 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +39 20.915033 +42.9 4.248366 +43.9 32.026144 +44.9 6.535948 +54.8 1.960784 +59 4.901961 +69.9 6.20915 +71.1 21.568627 +71.9 7.51634 +72.9 32.026144 +74.1 100 +77.1 7.843137 +79.3 7.51634 +88.2 1.960784 +89.1 9.803922 +90 7.189542 +90.9 25.490196 +94.1 5.882353 +94.9 3.267974 +98 2.941176 +103.2 6.535948 +105.1 49.346405 +109 8.169935 +118.1 20.588235 +119.2 9.150327 +136 13.398693 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -71.70259200000828 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +46.1 100 + +# SampleName = (Aminomethyl)phosphonate +# InChI = InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) +# InChIKey = MGRVRXRGTBOSHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.805681999992771 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000110000000000000100001000001000000000000001000000000000101000000000010000101010100000100000000010101000111000001100000010100101011011010010000000000000000000000000000 +29.8 11.666667 +56.4 3.333333 +80.1 100 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +40.8 0.316081 +43 1.975504 +53.1 0.276571 +61.2 0.316081 +65.7 0.15804 +68.2 3.792967 +68.9 0.23706 +70 100 +71.8 0.11853 +73.9 0.276571 +81.2 0.11853 +86.3 1.145792 +91.9 0.355591 +92.3 0.276571 +96.5 0.276571 +117.5 0.15804 +130 0.11853 +133.3 0.19755 + +# SampleName = 6-Phosphogluconate +# InChI = InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 +# InChIKey = BIRSGZKFKXLSJQ-SQOUGZDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.357246000017312 +# MSLevel = MS2 +# IonizedPrecursorMass = 275 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +45.1 0.141924 +57.3 0.723815 +59.1 45.586148 +61.3 0.070962 +69 0.198694 +70.8 1.816634 +72.8 0.496736 +75 1.561169 +77.1 6.31564 +79 45.600341 +83.3 0.241272 +85.2 3.760999 +87.2 0.936702 +89.4 2.001135 +93.1 6.329833 +95 0.596083 +97 100 +99 12.74482 +100.6 0.184502 +101 0.439966 +103.2 0.141924 +111 3.491343 +113.5 0.510928 +115 0.241272 +116.9 0.312234 +121.3 0.255464 +128.9 12.162929 +131 2.114675 +133.3 0.099347 +137.1 6.968493 +139.2 0.80897 +141.2 0.766392 +142 0.354811 +142.3 0.127732 +147.3 0.099347 +149.2 0.184502 +151.4 0.127732 +153.4 0.11354 +158.8 0.894124 +163.5 0.042577 +165 0.227079 +169.1 0.099347 +170.3 0.085155 +177.3 7.266534 +181.1 0.170309 +195.3 4.357082 +198.9 0.383196 +209.5 0.028385 +215.2 0.141924 +227.2 0.028385 +229.4 0.212887 +239.5 0.255464 +242.3 0.127732 +257.3 1.646324 +275.3 1.050241 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 913.7454079999969 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +35.5 0.003929 +43.1 0.011786 +44.4 0.011786 +45.4 0.006548 +45.9 0.092982 +50.1 0.03143 +55 0.204298 +56.9 0.010477 +58.1 2.670281 +59.1 9.384617 +72 0.043217 +72.9 0.014406 +73.9 0.052384 +83.3 0.56182 +86.1 0.015715 +90.2 0.044527 +100.2 0.057623 +101.2 0.547414 +102 0.111316 +102.8 0.089053 +117.6 3.390563 +118.2 100 +147.9 0.009167 + +# SampleName = CARBAZOLE +# InChI = InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H +# InChIKey = UJOBWOGCFQCDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.7752879999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001100101100001000011101000000000000000000000000000 +30.7 4.545455 +44.9 100 +55.1 13.636364 +56.1 19.318182 +58.2 6.818182 +61.1 47.727273 +65.2 4.545455 +67 9.090909 +69.2 11.363636 +72.7 7.954545 +77.2 18.181818 +79 6.818182 +81.1 17.045455 +85.4 4.545455 +86.2 6.818182 +90.9 42.045455 +91.9 20.454545 +94.1 14.772727 +105.1 15.909091 +109.1 35.227273 +136.2 6.818182 +167.2 77.272727 +167.4 34.090909 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -125.52905600000486 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +57.8 5.194805 +59.3 35.064935 +72.8 4.545455 +85.4 6.493506 +88 20.12987 +113.9 11.038961 +115.9 3.896104 +129 4.545455 +131 57.792208 +138 8.441558 +140.3 3.896104 +142.1 7.792208 +154.8 3.896104 +159.1 100 +173.6 10.38961 +184.5 8.441558 +185.4 57.142857 +203.3 16.233766 +245.4 12.987013 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -16.854703999996445 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +16.8 0.455235 +39.2 9.863429 +43.9 15.629742 +44.8 2.124431 +46.1 3.034901 +50 9.256449 +58.7 0.455235 +68.9 0.91047 +69.8 2.579666 +70.9 6.828528 +72.2 12.594841 +73 5.918058 +74 100 +74.9 3.034901 +81 1.213961 +86.9 1.062215 +88.2 14.567527 +89.1 18.361153 +90 25.796662 +91.1 9.104704 +92.8 1.213961 +94.4 2.124431 +98.3 6.828528 +100.8 1.365706 +101.1 1.062215 +103.3 0.60698 +105 37.632777 +108 11.836115 +109 2.883156 +117.4 1.062215 +118.1 21.699545 +119 19.726859 +122 1.669196 +135.9 22.003035 +137.3 10.318665 +154.3 5.918058 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.22462399998608 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +57.1 2.295918 +65.2 14.540816 +68.5 1.020408 +79.8 6.377551 +92.1 100 +93.1 19.897959 +99.7 1.530612 +101.3 0.510204 +106.3 1.530612 +108.1 79.081633 +110.1 3.061224 +136.9 2.040816 +142.8 0.765306 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.310476090699 +# MSLevel = MS2 +# IonizedPrecursorMass = 337 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +77.9 0.002865 +135.3 0.002865 +137.1 0.008596 +161.3 0.382538 +176.1 0.014327 +177.1 0.010029 +190.5 0.005731 +191.6 0.005731 +219.3 0.020058 +234.2 0.020058 +234.6 0.017193 +238.9 0.004298 +246.4 0.017193 +249.1 0.021491 +260.1 0.030087 +262.5 0.053011 +263.4 0.686276 +264.2 0.128945 +274.2 0.048713 +275.4 7.705202 +276.5 0.382538 +277.5 0.111753 +278.5 6.160723 +289.3 0.038684 +290.4 0.147571 +291.5 3.617634 +292.4 79.430348 +293.5 0.041549 +302.2 0.018625 +303.5 0.161898 +304.5 19.727209 +306.5 20.773099 +308.4 0.018625 +315.7 0.004298 +316.8 0.01576 +317.7 0.045847 +318.4 2.143359 +319.6 0.477098 +320.5 100 +321.5 19.065289 +334 0.014327 +334.7 0.011462 +336.5 9.41731 + +# SampleName = Pyridoxal 5-phosphate +# InChI = InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) +# InChIKey = NGVDGCNFYWLIFO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.297670000004928 +# MSLevel = MS2 +# IonizedPrecursorMass = 246 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000010001000000000000000000011100010110001000100100110000000100101100110000111110011010101011111101111111000000000000000000000000000 +45.3 0.191791 +54.7 0.115075 +58.9 1.11239 +63 0.690449 +72.1 7.940161 +78.9 100 +90.8 2.301496 +92.3 8.822401 +96.9 46.528577 +103 26.313771 +107.9 0.383583 +118 0.728807 +119.9 0.537016 +147 16.609129 +148.3 0.383583 +164.3 2.454929 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.310476090699 +# MSLevel = MS2 +# IonizedPrecursorMass = 337 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +124.2 0.004804 +154.2 0.085571 +161.2 0.22999 +171.8 0.001501 +176.1 0.014712 +200.3 0.003303 +202.2 0.002702 +203.9 0.001501 +205.1 0.125203 +207.5 0.002402 +217.4 0.003303 +219 0.002102 +221.1 0.003002 +223 0.003303 +230.2 0.002402 +241.3 0.002102 +243.6 0.002702 +246 0.000901 +247.6 0.001801 +255.2 0.009007 +268.8 0.001201 +275.5 0.004203 +277.6 0.002402 +278.4 0.006605 +287.5 0.002402 +292.4 0.026422 +301.2 0.002102 +304.6 0.01171 +306.4 0.006005 +318.2 0.005104 +319.4 0.015613 +320.6 0.040533 +321.5 0.094878 +322 0.0006 +336 2.448823 +336.5 100 + +# SampleName = Piperacillin +# InChI = InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 +# InChIKey = IVBHGBMCVLDMKU-GXNBUGAJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.84320400000706 +# MSLevel = MS2 +# IonizedPrecursorMass = 516 +# NumPeaks = 45 +# MolecularFingerPrint = 000000010010000000100000000000000001100000000010000000000000000001000001011011101010110111110011110100001101011101011111111001101010100111111111111111001111111111111000000000000000000000000000 +42 0.184587 +72.2 0.784495 +84.4 0.20766 +113.1 0.346101 +114.4 0.13844 +130.2 0.184587 +131.9 0.253807 +140.8 2.284264 +150.8 0.046147 +163.3 0.184587 +164.6 0.092293 +170.8 0.20766 +171.6 0.06922 +173.1 2.099677 +174.9 0.507614 +176.5 0.161514 +187.2 0.715275 +189.5 0.992155 +190 5.906784 +193.4 0.392247 +197.4 0.253807 +227.5 0.161514 +229 0.20766 +233.1 100 +237 0.369174 +238.4 0.484541 +239 2.076604 +240.5 0.06922 +252.2 0.323027 +253.2 0.230734 +256.1 0.253807 +257.1 0.092293 +259.5 0.27688 +264 0.115367 +266 0.092293 +270.5 4.660821 +287.4 4.245501 +302.3 0.046147 +310.5 0.230734 +312 0.046147 +330.5 16.382095 +406.5 0.369174 +427.4 0.253807 +471.4 0.115367 +516.3 0.161514 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.56873999999107 +# MSLevel = MS2 +# IonizedPrecursorMass = 365 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +68.6 7.272727 +72.8 10.909091 +97.3 12.727273 +104.7 20 +128.9 12.727273 +140.8 10.909091 +156.3 74.545455 +160.7 5.454545 +165 10.909091 +168.9 29.090909 +169.5 5.454545 +182.8 25.454545 +184.3 100 +196.1 40 +198.1 16.363636 +212.2 16.363636 +238.1 7.272727 +240.5 20 + +# SampleName = ETHYL PARA AMINO BENZOATE +# InChI = InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +# InChIKey = BLFLLBZGZJTVJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100101000000011001000000101001000001000101101111111111111000000000000000000000000000 +28.9 0.15361 +41 1.126472 +45.2 4.710701 +51.1 5.017921 +65.2 72.35023 +65.9 5.376344 +67.1 3.174603 +73.3 1.024066 +77.1 100 +78.3 0.358423 +85.3 0.256016 +91.1 0.30722 +92.1 47.465438 +93 17.665131 +94.2 5.069124 +95 4.915515 +105.9 0.102407 +110.4 1.126472 +120.2 9.626216 + +# SampleName = Bekanamycin +# InChI = InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 +# InChIKey = SKKLOUVUUNMCJE-FQSMHNGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -261.31838399999197 +# MSLevel = MS2 +# IonizedPrecursorMass = 484 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +70.1 0.212465 +71.8 0.354108 +72.7 0.424929 +73.8 0.212465 +80.3 2.33711 +84.2 1.912181 +86.2 0.849858 +87.8 0.495751 +96 0.779037 +97.1 0.849858 +98 2.195467 +100.2 0.354108 +102.1 2.832861 +102.4 0.779037 +108 1.062323 +114.1 11.968839 +115.2 0.141643 +120.3 0.92068 +125.2 0.92068 +126.3 1.062323 +130.2 0.212465 +132.2 0.849858 +133.2 0.212465 +143.1 4.532578 +144.1 2.33711 +145.3 2.266289 +161.2 19.759207 +162.4 8.78187 +163.3 100 +169 0.283286 +174 3.045326 +175.3 2.974504 +176.1 1.345609 +185.5 0.495751 +186.3 0.283286 +187.3 9.490085 +203.1 1.416431 +205.2 27.903683 +215.9 0.424929 +217.5 0.283286 +233.2 0.283286 +270.1 0.637394 +324.8 1.203966 +330.3 0.212465 +351.6 0.779037 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.18784399999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 114 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +43.1 21.294447 +44.1 100 +50.3 0.19976 +55 0.599281 +71.9 0.958849 +85.9 0.399521 +113.9 0.479425 + +# SampleName = N-Acetylmuramate +# InChI = InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 +# InChIKey = MNLRQHMNZILYPY-MKFCKLDKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -118.34256799994591 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000001000001000100000011110010110000000000110100001010001001100011100011110010010011011111111110111000000000000000000000000000 +57 0.257164 +69 0.661278 +77.9 0.146951 +81.5 0.293902 +84.2 1.836885 +96 0.440852 +97.2 0.514328 +98.2 3.490081 +101 0.771492 +108.7 0.624541 +109.4 0.918442 +111.1 0.624541 +113.4 0.220426 +114.9 0.991918 +123.9 0.367377 +125.3 0.146951 +126.1 33.357825 +127 1.249082 +132.6 0.257164 +134 0.073475 +138.2 100 +139.9 0.47759 +140.8 0.661278 +144.1 17.891256 +145.2 1.212344 +152.2 0.183688 +155.9 0.440852 +157.3 1.249082 +161 1.506245 +162.2 5.914769 +168.1 68.111683 +171 2.351212 +186.4 72.336517 +189.2 0.146951 +192.1 0.146951 +197.3 7.494489 +203.3 3.894195 +204.3 2.534901 +205 0.183688 +216.3 0.257164 +221.3 1.91036 +222.2 1.653196 +225.3 3.416605 +231.1 0.257164 +233.9 0.146951 +234.3 0.367377 +241.6 0.220426 +276.2 40.742101 +277.5 0.95518 +294.3 4.151359 + +# SampleName = Bekanamycin +# InChI = InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 +# InChIKey = SKKLOUVUUNMCJE-FQSMHNGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -261.31838399999197 +# MSLevel = MS2 +# IonizedPrecursorMass = 484 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +56.3 0.894454 +68 1.788909 +71.7 1.9678 +80.1 5.545617 +82.7 1.431127 +83.3 1.252236 +84.1 10.912343 +85.1 1.610018 +86 2.504472 +88.4 1.252236 +90.4 0.894454 +96.3 3.220036 +97.2 2.862254 +98.3 3.220036 +100 1.073345 +102 14.132379 +103 0.894454 +106.8 1.252236 +107.9 1.9678 +110.3 2.504472 +114 20.214669 +120 0.715564 +124.7 1.252236 +125.9 3.935599 +126.7 1.431127 +128.1 1.073345 +131.8 1.431127 +143.1 6.261181 +144.1 4.293381 +145.1 8.586762 +161.2 12.16458 +162 4.11449 +163.3 100 +169.3 1.788909 +173.4 1.9678 +174.3 5.724508 +175.1 5.724508 +176.1 2.146691 +187.1 9.302326 +203.4 1.073345 +205.1 17.173524 +218.6 0.894454 + +# SampleName = Betaine-Aldehyde +# InChI = InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 +# InChIKey = SXKNCCSPZDCRFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.61642409073568 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000010000000001000001001000000110001111010110010000000000000000000000000000 +35.9 25 +57.9 100 +58.4 42.857143 +66.9 7.142857 +73.6 39.285714 + +# SampleName = Castanospermine +# InChI = InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 +# InChIKey = JDVVGAQPNNXQDW-TVNFTVLESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.38395999999284 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000010110011100011110110011000001100000100110001111011000011110010011101011011111010111000000000000000000000000000 +50.1 20.869828 +54.3 0.906071 +68.1 13.168227 +71.1 0.241619 +73.9 0.181214 +75.8 0.211416 +82.2 25.400181 +83.3 0.181214 +85.4 0.241619 +86.1 0.332226 +88.2 0.090607 +90.3 1.14769 +94.1 0.151012 +95 0.302024 +98.2 0.241619 +99.8 0.785261 +100.9 0.815464 +104.1 2.144367 +105.4 0.060405 +108.4 0.724857 +112.4 0.302024 +112.9 0.966475 +117.1 0.332226 +118.2 0.845666 +122.2 0.664452 +124.1 0.090607 +125.9 0.271821 +127.1 0.302024 +128.9 0.181214 +130 0.664452 +134.2 0.271821 +135.7 0.332226 +137 0.996678 +140.1 3.533676 +141.2 1.781939 +155.1 7.580791 +158 2.990033 +172 2.204772 +173.2 22.077922 +190.2 100 +191.7 0.211416 + +# SampleName = Amiloride +# InChI = InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) +# InChIKey = XSDQTOBWRPYKKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.16155599997319 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000000011110001001000010010110000100110010000001011110001000010111010100101000101100001110011111000000000000000000000000000 +43 1.762977 +55 1.469148 +57.4 1.371205 +60.1 78.84427 +64.1 3.623898 +69.1 1.762977 +71 0.587659 +79.3 0.783546 +81 0.685602 +82.8 1.077375 +83.1 1.077375 +86 1.665034 +88.9 6.562194 +90.9 15.572968 +94.9 1.567091 +97 0.587659 +99 0.783546 +99.8 4.60333 +100.9 6.75808 +105.7 1.077375 +107.1 1.665034 +108.2 11.94907 +112.3 2.252693 +114.3 0.391773 +116.2 100 +124.3 0.979432 +124.9 1.469148 +126.2 0.29383 +142.9 48.481881 +148.9 0.391773 +161.2 14.201763 +170.5 0.685602 +171.1 28.795299 +189.1 1.762977 + +# SampleName = 2-Amino-2-(hydroxymethyl)-1,3-propanediol +# InChI = InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 +# InChIKey = LENZDBCJOHFCAS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100000000010001000010000001100000010100101011111010010000000000000000000000000000 +30.2 5.882353 +30.4 1.604278 +39.2 16.57754 +41.1 28.342246 +43.3 4.812834 +44.9 5.347594 +56.1 92.513369 +57.1 100 +68.3 3.208556 +69.2 3.743316 +72.6 2.139037 +77.1 4.278075 +78.2 27.807487 +79.2 2.673797 +106.4 4.812834 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.65155999998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 195 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +68.7 0.12475 +73.8 4.441118 +75.1 1.147705 +81 0.773453 +99 0.424152 +100.7 0.149701 +101.8 0.174651 +105 2.969062 +113 0.349301 +115.1 0.07485 +117.8 0.149701 +121.3 0.698603 +122.3 0.224551 +130.9 0.224551 +135.1 3.867265 +136.4 0.12475 +137.1 0.174651 +137.8 0.399202 +149.3 0.149701 +163.3 2.39521 +174.3 0.12475 +177.3 0.673653 +178.2 3.517964 +195.2 100 + +# SampleName = 4-Oxohexanoate +# InChI = InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9) +# InChIKey = CLJBDOUIEHLLEN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010001000101010100001001001001000100100000011000010110101100010000000000000000000000000000 +44.8 0.136402 +55.5 0.136402 +57.3 1.057118 +59 0.238704 +66.9 0.204604 +80.9 0.920716 +83 11.560102 +85.3 100 +92.8 0.375107 +111.1 26.427962 +129 42.250639 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 913.7454079999969 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +36 0.05055 +46.1 0.061465 +49.4 0.003447 +50 1.670458 +55.1 0.006893 +58.1 0.016084 +59.1 0.024701 +64.3 0.018382 +68 0.01551 +72.2 0.004021 +82.3 0.026998 +83.2 0.078698 +85.9 0.016659 +99.9 0.047104 +101 2.049585 +102.9 0.006319 +117.6 4.944165 +118.1 100 +130.6 0.001723 +140.7 0.001723 + +# SampleName = Ne-Acetyllysine +# InChI = InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +# InChIKey = DTERQYGMUDWYAZ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -123.3683719999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011100011110011001001010000001100100011100101111111110010000000000000000000000000000 +42.8 0.028279 +46 0.169674 +72 0.028279 +75.7 0.016967 +78.4 0.016967 +80.6 0.067869 +81.8 0.050902 +83.4 0.084837 +84.1 45.749675 +85.2 0.039591 +96.3 0.028279 +98 0.022623 +101.2 0.056558 +101.9 0.056558 +112.1 0.690006 +114.4 0.022623 +115.8 0.033935 +124.1 0.016967 +125.4 0.424184 +126.1 100 +129 0.384594 +130 3.806346 +136.3 0.028279 +140.2 0.067869 +142.9 5.808495 +144.3 0.260166 +147.2 0.639104 +153.3 0.147051 +153.9 0.096148 +157.1 0.101804 +159.9 0.101804 +170.9 0.062214 +172.1 0.32238 +189.2 8.28573 + +# SampleName = BENZAMIDE +# InChI = InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +# InChIKey = KXDAEFPNCMNJSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984400000206 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000000000010000000000000000010000001010000001000010000000100001000001100001100011111000000000000000000000000000 +50.9 51.724138 +77 100 +165.1 24.137931 + +# SampleName = Amifostine +# InChI = InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) +# InChIKey = JKOQGQFVAUAYPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000101000000000011101010101100000000101010100001100000100010101011110000001100100011100101011011010010000000000000000000000000000 +55.2 0.839695 +57.1 0.839695 +66.8 0.534351 +69.2 2.442748 +69.4 0.687023 +70.9 1.832061 +72.1 0.992366 +79 0.763359 +81.2 2.519084 +83 7.099237 +84.9 1.145038 +86.1 0.839695 +87.9 0.229008 +92.8 1.145038 +93.3 0.534351 +94.9 3.435115 +96.2 2.900763 +97.1 4.122137 +98.7 0.305344 +100.1 1.984733 +102.9 0.381679 +104.2 0.229008 +105.9 1.679389 +107.2 1.832061 +111.2 1.145038 +113.8 3.053435 +118.8 0.534351 +120.5 0.610687 +120.9 2.59542 +123.4 0.687023 +124 0.763359 +125.8 0.458015 +135.2 0.381679 +137.3 0.305344 +139.5 1.832061 +142.2 0.381679 +147.1 1.068702 +155.5 0.229008 +198.4 100 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -190.9049180000011 +# MSLevel = MS2 +# IonizedPrecursorMass = 542 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +181.7 0.054803 +246 0.07829 +246.6 0.023487 +259.2 0.039145 +308.2 0.070461 +335.8 0.031316 +352.2 0.046974 +362.1 0.070461 +362.7 0.101777 +363.5 0.054803 +378.3 0.438425 +389.2 0.219212 +392 0.054803 +396.4 0.180067 +425.3 0.219212 +438.5 0.125264 +453.1 0.054803 +466.4 0.054803 +482.4 0.595005 +506.2 0.023487 +542.5 100 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +39 19.69697 +40.9 31.818182 +42.3 42.424242 +43.2 100 +45.1 15.151515 + +# SampleName = D-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 +# InChIKey = ODHCTXKNWHHXJC-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708400001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +45.9 0.131747 +60 0.011977 +82.3 0.019962 +84.1 0.127755 +127.1 0.147716 +128 100 + +# SampleName = 2,3-Diphosphoglycerate +# InChI = InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 +# InChIKey = XOHUEYCVLUUEJJ-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 33.45428400001538 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +57.2 18.604651 +69.1 100 +71 25.581395 +71.8 27.906977 +85 13.953488 +86.2 20.930233 +105 23.255814 +116.9 4.651163 +120.1 13.953488 +123.2 39.534884 +123.9 37.209302 +129 16.27907 +134.8 20.930233 +136.6 6.976744 +137.8 9.302326 +149.1 9.302326 +185.1 55.813953 +199.2 32.55814 +207.1 25.581395 +250.4 25.581395 + +# SampleName = Na-Benzenolarginine ethylester +# InChI = InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) +# InChIKey = YQDHCCVUYCIGSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -176.4665639999521 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001110010000100010100111101001110011001010010000001100101011101101111111111111000000000000000000000000000 +105 0.013802 +130.7 0.002157 +141.3 0.00647 +142 0.008195 +157 0.000863 +161.3 0.001294 +174 0.008626 +178.3 0.389479 +187.1 0.065992 +196.5 0.002588 +201.2 0.013371 +216.5 0.00992 +217.3 0.005607 +219.4 0.028898 +220.1 0.007332 +228 0.002588 +236.9 0.003451 +244.3 0.028467 +247.4 0.117318 +248.4 0.125945 +253.8 0.002157 +256.9 0.001294 +260.9 0.015959 +262.4 0.00647 +265.3 0.012077 +269.4 0.02631 +271.5 0.007332 +273.4 0.043563 +275.2 0.001294 +279.4 0.012508 +290.3 0.336427 +307.5 100 +308.4 0.004744 + +# SampleName = D-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 +# InChIKey = ODHCTXKNWHHXJC-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708400001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +46.3 40.860215 +54.1 6.451613 +82.2 58.064516 +127.9 100 + +# SampleName = Diethanolamine +# InChI = InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 +# InChIKey = ZBCBWPMODOFKDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000100010000100010000101100000100010001011011000001100000001100101011111010010000000000000000000000000000 +33.5 0.003896 +41.6 0.009739 +46 0.046747 +49.8 0.009739 +52.1 0.005843 +55.3 0.044799 +56 0.021426 +60.1 0.013634 +61 0.009739 +62.2 0.034086 +68.2 0.004869 +69.9 0.959282 +73 0.033112 +74.2 0.286324 +88.1 5.471314 +88.6 0.446042 +105.5 0.998237 +106 100 + +# SampleName = TRIMETHYLENEDIAMINE +# InChI = InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 +# InChIKey = XFNJVJPLKCPIBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 75 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101000001000000000100010000001100000100010000000010000001000100001100101011010010000000000000000000000000000000 +20.8 19.642857 +30.2 39.285714 +40.9 44.642857 +42 41.071429 +42.6 44.642857 +45.3 14.285714 +55.9 32.142857 +57.4 8.928571 +58.1 100 +75.7 8.928571 +118.7 5.357143 +121.9 5.357143 +149.9 26.785714 +154.2 5.357143 +159.7 16.071429 +273.6 5.357143 +284.7 3.571429 +470.1 7.142857 +546.4 8.928571 + +# SampleName = 2,3-Diphosphoglycerate +# InChI = InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 +# InChIKey = XOHUEYCVLUUEJJ-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 33.45428400001538 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +69.1 100 +129.2 20 + +# SampleName = N,N-Dimethylglycine +# InChI = InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) +# InChIKey = FFDGPVCHZBVARC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100010000000100100000011001000001000001100000000110001111111110010000000000000000000000000000 +36.2 0.193227 +40.1 0.01017 +50 1.928879 +58.1 5.410353 +68.8 0.03051 +86.2 23.377064 +87.2 0.325435 +104 100 + +# SampleName = TRIMETHYLENEDIAMINE +# InChI = InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 +# InChIKey = XFNJVJPLKCPIBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 75 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101000001000000000100010000001100000100010000000010000001000100001100101011010010000000000000000000000000000000 +11.2 2.384738 +19.1 0.953895 +25.2 1.112878 +30.3 5.882353 +31.4 2.225755 +35.7 0.63593 +41 14.467409 +42.8 9.062003 +43.4 0.476948 +58.2 100 +62.3 1.430843 +133.2 2.54372 +154.3 0.63593 +241.6 2.384738 + +# SampleName = 2,3-Diaminopropionate +# InChI = InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h6H +# InChIKey = PECYZEOJVXMISF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.85349600000256 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000100101000001000010100100010000001100000000011001000010000001100100000100101111111010010000000000000000000000000000 +42.1 55.405405 +44 5.405405 +45.3 2.702703 +58 18.918919 +59 63.513514 +70.1 100 +76.2 31.081081 +76.9 12.162162 +88.2 66.216216 +94.9 2.027027 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.310476090699 +# MSLevel = MS2 +# IonizedPrecursorMass = 337 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +91.2 0.054161 +134 0.02837 +152.1 0.020633 +161.4 0.283703 +190.4 0.015475 +191.3 0.043845 +204.3 0.046424 +205.5 0.05932 +206.3 0.02837 +216.2 0.056741 +217.1 0.14443 +218.7 0.051582 +219.4 0.098006 +220.1 0.118639 +221.3 0.025791 +224.5 0.018054 +225.1 0.090269 +231.4 0.038687 +232.5 0.090269 +233.5 0.294019 +234.1 0.660253 +235.3 0.242437 +236.5 0.095427 +239.1 0.012896 +244 0.018054 +245.1 0.105744 +246.4 0.26307 +247.3 0.198592 +248.6 0.327548 +249.4 0.711836 +250.5 0.172801 +258.9 0.012896 +260.4 0.394604 +261.5 0.260491 +262.3 1.263766 +263.5 4.544399 +264.5 1.191551 +265.3 0.033528 +273 0.033528 +273.9 0.072215 +274.4 0.918165 +275.4 12.54997 +276.5 1.526836 +277.6 3.672659 +278.5 50.34947 +287 0.012896 +288.3 0.206329 +289.5 0.750522 +290.4 1.795064 +291.6 4.216852 +292.5 82.41044 +299.9 0.010316 +300.8 0.018054 +301.9 0.036108 +302.5 0.14443 +303.7 0.549351 +304.5 31.364609 +305.6 0.518402 +306.5 13.055477 +315.1 0.025791 +316.2 0.092848 +317.4 0.26307 +318.4 28.932505 +320.5 100 +321.5 1.158022 +335.6 0.020633 +336.7 0.20375 + +# SampleName = 2,6-Diethylaniline +# InChI = InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 +# InChIKey = FOYHNROGBXVLLX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -127.72547999998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000000000000000101000000010000010000101000000001000111100011010111101000000000000000000000000000 +44.8 0.154004 +49.7 0.192505 +55.2 0.128337 +61.4 0.077002 +69.1 0.333676 +70.3 0.128337 +71.8 0.14117 +73.1 5.916324 +79 0.410678 +84.9 0.154004 +86.2 0.102669 +87.3 0.513347 +91 3.336756 +93.1 0.218172 +94.2 3.696099 +96.3 0.205339 +97.2 0.500513 +99.6 0.064168 +101.1 1.309035 +103 0.462012 +105.1 32.918378 +105.6 0.988193 +114 1.848049 +115.3 1.488706 +117.1 0.616016 +117.9 0.154004 +119.4 0.359343 +120.3 0.616016 +121.3 3.644764 +122.3 10.677618 +130.9 1.219199 +132.1 0.847023 +133 4.299281 +133.9 3.798768 +148 6.275667 +150.3 100 + +# SampleName = Bis(3-Aminopropyl)amine +# InChI = InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 +# InChIKey = OTBHHUPVCYLGQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.52354399997603 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001000000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +40.9 28.828829 +42 19.81982 +43.2 9.90991 +44.3 92.792793 +58.2 97.297297 +69.9 100 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 913.7454079999969 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +43.8 0.063735 +44.3 0.044614 +46.2 0.254939 +55 0.67559 +56.1 0.101976 +58.1 100 +59.1 74.550669 +70 0.031867 +71.8 0.12747 +72.9 0.063735 +73.5 0.688337 +83.1 0.439771 +85.5 0.063735 +90.3 0.070108 +100.2 0.178458 +100.9 0.331421 +102.1 0.312301 +102.8 0.14659 +118.3 33.830465 +176.5 0.108349 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +39 0.17955 +40.9 0.31185 +42.9 0.1323 +45.1 0.08505 +45.8 0.0189 +51.3 0.08505 +53.1 0.1512 +55.2 0.2268 +62.8 0.500851 +65.1 27.565678 +66.9 0.08505 +68.8 0.12285 +75 0.0756 +77 0.642601 +79.3 1.559252 +81 0.841051 +83.3 0.0756 +89.8 0.12285 +91 100 +93.2 0.08505 +94.1 0.803251 +96.7 0.0189 +99.9 0.04725 +107.1 0.33075 +108.3 0.04725 +109 0.3402 +110.4 0.16065 +119.4 3.260253 +120.8 0.0567 +137 0.34965 + +# SampleName = Betaine-Aldehyde +# InChI = InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 +# InChIKey = SXKNCCSPZDCRFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.61642409073568 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000010000000001000001001000000110001111010110010000000000000000000000000000 +45.7 7.246377 +58.2 100 +58.9 27.536232 +71.8 8.695652 +74.2 23.188406 +84.5 10.144928 +102.3 23.188406 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +81 1.410658 +90.9 0.39185 +94.9 0.548589 +95.1 0.23511 +98.5 0.31348 +109.8 0.23511 +112.3 0.626959 +123.8 0.470219 +133.8 1.645768 +138 0.39185 +152.1 1.253918 +153.2 14.968652 +170.3 100 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +38.9 0.212776 +44.7 0.049799 +49.9 0.122233 +59.4 0.03169 +61.2 0.013581 +64.9 0.076961 +68.3 0.018109 +69 0.022636 +70.6 0.018109 +71.8 0.036217 +72.7 0.176558 +74 0.054326 +74.9 0.081489 +77.1 0.022636 +79 0.058853 +80.8 0.371225 +89.2 0.03169 +90.2 0.03169 +91 18.199104 +92.9 0.027163 +94.3 0.090543 +95.2 0.058853 +98 0.258047 +105 0.081489 +105.7 0.013581 +107.3 0.067907 +109.3 1.75653 +119.1 19.462176 +120.4 0.022636 +121.3 0.018109 +122.2 0.058853 +135.9 0.153923 +137.2 100 +154.1 0.357644 + +# SampleName = BENZAMIDE +# InChI = InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +# InChIKey = KXDAEFPNCMNJSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984400000206 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000000000010000000000000000010000001010000001000010000000100001000001100001100011111000000000000000000000000000 +49.9 5.758783 +55.1 0.181094 +62.9 0.724375 +63.2 0.651938 +68 0.325969 +68.8 2.028251 +72.6 0.325969 +76.4 0.217313 +77.1 0.253531 +79.2 1.557407 +81.1 1.086563 +87 3.694314 +90.3 0.543281 +104.2 0.5795 +105.1 8.692503 +122.2 100 +140.1 0.977907 + +# SampleName = Buformin +# InChI = InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) +# InChIKey = XSEUMFJMFFMCIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.02148000000147 +# MSLevel = MS2 +# IonizedPrecursorMass = 158 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000000011010101000001100000000100010100001101110110010000000010000001000100001100101011010110000000000000000000000000000000 +43.1 0.543263 +57.3 0.495678 +60.1 100 +66 0.027758 +66.8 0.039654 +68.2 0.09517 +69.8 0.035689 +71.1 0.087239 +72 0.150686 +74 2.169086 +80.9 0.194306 +82.8 0.039654 +83.8 0.047585 +85.1 11.412483 +90.9 0.019827 +95.1 0.186375 +97.1 0.071378 +97.8 0.027758 +98.9 8.466175 +102.2 0.083274 +112.9 0.027758 +116.2 11.483861 +122.7 0.023793 +123.3 0.23396 +124.3 0.047585 +125.8 0.047585 +140.2 0.023793 +141.2 10.429059 +158.2 72.357047 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.310476090699 +# MSLevel = MS2 +# IonizedPrecursorMass = 337 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +115.1 0.010746 +119.3 0.003907 +128.6 0.004884 +154.1 0.040052 +161.1 0.468897 +162.3 0.009769 +175.9 0.017584 +176.5 0.005861 +205 0.005861 +219.7 0.004884 +233.1 0.002931 +255.4 0.010746 +263.4 0.029306 +265.6 0.011722 +273.7 0.002931 +275.5 1.111676 +276.1 0.01563 +278.4 0.250078 +290.7 0.014653 +291.5 0.490388 +292.4 20.253399 +293.5 0.024422 +303.5 0.145553 +304.6 3.447366 +305.7 0.30576 +306.5 4.088192 +308.5 0.013676 +318.5 0.055681 +320.5 25.737535 +321.5 42.658839 +331.5 0.003907 +333.8 0.020514 +335.1 0.045913 +336 3.509886 +336.5 100 + +# SampleName = PHTHALIC ACID +# InChI = InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) +# InChIKey = XNGIFLGASWRNHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110001010001000100101001111000000000000000000000000000 +58.9 3.365907 +77 57.057546 +90.7 0.217155 +92.5 0.217155 +97 1.085776 +119 5.700326 +121.1 100 +132.7 0.217155 +136.3 0.217155 +136.9 0.325733 +147.4 0.271444 +149.2 4.560261 +149.9 3.094463 +165.4 13.897937 + +# SampleName = PHTHALIC ACID +# InChI = InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) +# InChIKey = XNGIFLGASWRNHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110001010001000100101001111000000000000000000000000000 +59.1 17.894737 +59.5 4.210526 +74.9 28.421053 +77 100 +81.7 6.315789 +120.7 3.157895 +122.1 7.368421 +149.3 7.368421 + +# SampleName = PHTHALIC ACID +# InChI = InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) +# InChIKey = XNGIFLGASWRNHJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110001010001000100101001111000000000000000000000000000 +58.8 20.588235 +65.4 8.823529 +74.9 100 +79.6 11.764706 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.310476090699 +# MSLevel = MS2 +# IonizedPrecursorMass = 337 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +85 0.002517 +112.9 0.001259 +124.2 0.002937 +132.4 0.003356 +136.3 0.003776 +140.7 0.002517 +143.2 0.003776 +154.2 0.075514 +161.3 0.253391 +176.1 0.01762 +198.1 0.003356 +205.1 0.072577 +233.2 0.001678 +248.1 0.001678 +255.4 0.011327 +263 0.006293 +275.2 0.018878 +278.2 0.014683 +291.2 0.005873 +292.3 0.354915 +304.3 0.056216 +304.8 0.013425 +306.5 0.073416 +308.2 0.001259 +318.2 0.00881 +320.5 0.440917 +321.5 1.996501 +335.3 0.011747 +336 2.333796 +336.5 100 +337.7 0.004615 + +# SampleName = Pyridoxamine +# InChI = InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 +# InChIKey = NHZMQXZHNVQTQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000101000001100010110100000001100110000000110001101010000011100111000101111011111111111000000000000000000000000000 +41.2 1.12782 +45.3 2.255639 +59.4 6.203008 +64.6 1.12782 +72.8 1.315789 +78.7 3.007519 +79.8 9.774436 +83.1 1.315789 +89.1 1.503759 +91.9 4.511278 +93 2.255639 +94.4 3.571429 +94.6 0.93985 +104.1 2.631579 +106 1.12782 +106.9 16.165414 +107.3 23.120301 +108 81.015038 +119 1.315789 +119.3 1.503759 +121 100 +121.9 60.714286 +132.5 4.887218 +133 12.030075 +133.9 0.93985 +135.4 5.639098 +136.2 2.443609 +137.2 2.631579 +145.9 2.819549 +147.2 18.796992 +150.1 25.18797 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.695628090726586 +# MSLevel = MS2 +# IonizedPrecursorMass = 426 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +118 1.232033 +122.2 68.788501 +139.3 0.616016 +165 1.437372 +202.2 5.13347 +220.2 1.026694 +224.6 5.338809 +257.8 1.026694 +264.1 1.026694 +268.1 2.464066 +290.7 0.616016 +304.3 37.166324 +305.4 2.258727 +308.1 3.285421 +327.3 3.080082 +345.5 3.901437 +425.4 100 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.35815600003662 +# MSLevel = MS2 +# IonizedPrecursorMass = 355 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +68.9 5.970149 +84.4 52.238806 +88.9 32.835821 +117.2 80.597015 +130.1 20.895522 +135.2 100 +145.4 58.208955 +146.9 5.970149 +163.4 61.19403 +180.9 2.985075 + +# SampleName = Pyridoxamine +# InChI = InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 +# InChIKey = NHZMQXZHNVQTQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000101000001100010110100000001100110000000110001101010000011100111000101111011111111111000000000000000000000000000 +44.8 0.126183 +59 0.615142 +72.6 0.031546 +74.6 0.015773 +78.9 0.086751 +85.2 1.490536 +93.2 0.102524 +105.4 0.063091 +106.8 0.055205 +120.7 0.181388 +121.5 0.086751 +122.2 0.189274 +123.6 0.063091 +131 0.086751 +133.9 0.039432 +137.3 0.33123 +138.3 0.078864 +146.8 0.134069 +150.3 0.347003 +150.5 0.055205 +166 0.055205 +167.2 100 + +# SampleName = 2-Cyanopyridine +# InChI = InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H +# InChIKey = FFNVQNRYTPFDDP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000000000000100000000000000010000101000001000001000011101000000000000000000000000000 +51 26.73031 +75.8 1.670644 +78.2 100 +78.9 2.386635 +96.3 3.102625 +105 7.875895 + +# SampleName = Canavanine +# InChI = InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 +# InChIKey = FSBIGDSBMBYOPN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.21624400001383 +# MSLevel = MS2 +# IonizedPrecursorMass = 177 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000001100000000000000000100000000001000000000000001010000011000001000001100110100001010100101100000110011101000011000001100100011100101111111010010000000000000000000000000000 +43.1 3.516682 +44.1 2.434626 +56.2 42.20018 +57.3 0.450857 +57.9 29.215509 +59.2 9.648332 +68.1 0.631199 +69.6 0.360685 +71.9 62.759243 +74 32.732191 +75.1 0.991885 +76.2 100 +84.2 3.42651 +84.9 1.082056 +88.2 0.270514 +88.9 0.270514 +90.8 0.360685 +101.9 3.246168 +113.9 0.270514 +135.8 0.450857 + +# SampleName = Amikacin +# InChI = InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 +# InChIKey = LKCWBDHBTVXHDL-RMDFUYIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -293.01243600002636 +# MSLevel = MS2 +# IonizedPrecursorMass = 586 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001010101000011110010110100010000111100001111011001100011100011110110111101111011111010111000000000000000000000000000 +283.2 17.777778 +299.1 22.222222 +416.2 64.444444 +453 7.777778 +469 24.444444 +540.4 2.222222 +569.7 5.555556 +586.5 100 + +# SampleName = Canavanine +# InChI = InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 +# InChIKey = FSBIGDSBMBYOPN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.21624400001383 +# MSLevel = MS2 +# IonizedPrecursorMass = 177 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000001100000000000000000100000000001000000000000001010000011000001000001100110100001010100101100000110011101000011000001100100011100101111111010010000000000000000000000000000 +55.4 0.154799 +55.9 0.877193 +58.2 0.799794 +60.1 0.309598 +60.9 0.077399 +62.9 0.154799 +71.8 15.01548 +74.1 9.391125 +76 100 +81 0.412797 +83.3 0.128999 +84.2 1.496388 +86.3 0.154799 +88.1 0.593395 +89 0.799794 +95.7 0.103199 +98.8 0.154799 +101.8 19.143447 +104.7 0.490196 +113.1 0.180599 +114.2 4.256966 +116.2 0.644995 +117 1.341589 +118 55.134159 +120.2 6.553148 +130.8 2.631579 +134.9 2.192982 +141.5 0.128999 +142.3 0.361197 +149.4 0.206398 +159.1 2.579979 +160.1 37.100103 +177.3 20.923633 + +# SampleName = TETRAMETHYLENEDIAMINE +# InChI = InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 +# InChIKey = KIDHWZJUCRJVML-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399999467 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000001010000001000100001100101011010010000000000000000000000000000000 +30.3 1.424501 +39.1 0.158278 +41.5 0.158278 +43.9 0.854701 +45.3 0.063311 +55.2 5.033238 +72 100 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -190.9049180000011 +# MSLevel = MS2 +# IonizedPrecursorMass = 542 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +78.9 3.966914 +93.1 0.101283 +95.6 0.151924 +96.1 0.793383 +97.1 6.347063 +151.3 0.185685 +160.7 0.135044 +164.1 0.168805 +168.1 0.118163 +178 0.118163 +179.1 0.135044 +188.5 0.253207 +192.1 3.072248 +203.3 0.438893 +210.2 0.472654 +210.5 0.101283 +225.2 1.502363 +242.4 0.168805 +243 1.249156 +246.5 0.286968 +259.4 0.793383 +260.6 0.151924 +263.4 0.067522 +265.6 0.084402 +272.5 0.050641 +280.9 0.151924 +289.9 0.101283 +298.5 0.084402 +298.9 0.033761 +302.1 0.236327 +320.4 0.70898 +320.8 0.135044 +333.3 0.101283 +360.4 0.067522 +378.5 100 +389.4 0.101283 +396.6 4.490209 +416.9 0.033761 +542.5 14.179608 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -190.9049180000011 +# MSLevel = MS2 +# IonizedPrecursorMass = 542 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +78.7 0.036991 +96.8 0.2836 +151.2 0.110974 +192 0.209618 +204.4 0.036991 +209.1 0.036991 +209.8 0.061652 +225.6 0.160296 +242.9 0.086313 +246.3 0.234279 +259.1 0.27127 +260.1 0.061652 +273.4 0.073983 +308.1 0.049322 +320.3 0.616523 +321 0.086313 +336.8 0.049322 +362.1 0.098644 +363.1 0.123305 +378.5 21.713933 +389.2 0.197287 +392.2 0.332922 +395.3 0.049322 +396.3 4.143033 +460.3 0.086313 +481.9 0.160296 +542.5 100 + +# SampleName = Prostaglandin F2a +# InChI = InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 +# InChIKey = PXGPLTODNUVGFL-BRIYLRKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -233.34818800003632 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000100000000000011100001001000010001000101110100001001111011000000110010011001010110101100011000000000000000000000000000 +43.2 100 +57.4 6.228374 +59.3 38.754325 +64.8 1.730104 +67.3 5.536332 +69.3 13.84083 +70.9 14.532872 +81 14.532872 +83.4 58.823529 +85.2 2.422145 +90.9 4.49827 +92.6 4.844291 +95.3 5.190311 +97.1 37.716263 +99.4 13.148789 +104.9 3.114187 +106.8 4.844291 +107.3 3.806228 +109 7.958478 +110.9 25.605536 +113.3 18.685121 +115 2.422145 +118.1 1.384083 +118.7 4.49827 +120.1 1.730104 +121 3.806228 +123.2 5.190311 +125 4.49827 +126.9 4.49827 +129.4 1.730104 +133.7 2.422145 +134.9 7.958478 +137.2 12.802768 +139.2 4.844291 +147.5 2.422145 +149 4.49827 +153 3.114187 +161 3.460208 +162.8 5.536332 +165.4 24.221453 +167.2 3.460208 +171.2 4.844291 +173.1 2.422145 +175 5.190311 +175.7 0.692042 +177.6 1.730104 +180 4.49827 +181.1 5.190311 +187 4.152249 +191.1 7.266436 +193.1 55.017301 +205.9 1.384083 +218.6 2.422145 +219.4 4.844291 +229.2 6.228374 +231.9 1.038062 +233.6 1.038062 +247.3 4.49827 +255 2.076125 +263.6 2.422145 +291.1 1.384083 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.400896000094235 +# MSLevel = MS2 +# IonizedPrecursorMass = 330 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +59.4 5.185185 +69.9 1.481481 +91.1 2.222222 +93.2 68.888889 +118.8 42.222222 +131.2 100 +143.7 12.592593 +145.9 51.111111 +146.9 7.407407 +149 13.333333 +163.6 2.962963 +192.6 4.444444 +265.4 3.703704 + +# SampleName = CYCLOHEXYL AMINE +# InChI = InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 +# InChIKey = PAFZNILMFXTMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599999615 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010000001100000100010000011000100000000000001101100011010010101000000000000000000000000000 +36.2 0.022631 +50 0.945472 +55.1 0.173504 +64.1 0.08298 +67.7 0.01383 +82.3 0.139558 +83.1 10.396419 +99.1 0.017602 +100.1 100 +118.2 0.017602 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.79651599999283 +# MSLevel = MS2 +# IonizedPrecursorMass = 244 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +50.2 0.348816 +54.2 0.009179 +55.4 0.021419 +57.4 0.052016 +68.1 0.113212 +69.2 0.125451 +71 0.042837 +73.1 0.073435 +81.2 0.073435 +82.4 0.064256 +83.3 0.336577 +84.9 0.14381 +91.7 0.012239 +93.3 0.058136 +94 0.021419 +95.2 0.339636 +97.1 0.247843 +99.2 0.015299 +101 0.018359 +101.6 0.015299 +102.6 0.018359 +104.9 0.024478 +106.4 0.86592 +107.2 0.073435 +109.3 0.214185 +111.4 0.128511 +112.2 100 +113.2 0.021419 +115.3 0.070375 +119.2 0.021419 +121.4 0.13769 +123.6 0.042837 +125 0.079554 +127.4 0.033658 +133 0.119332 +135.1 0.670094 +138.9 0.055076 +141 0.024478 +142.9 0.009179 +149 0.263142 +151.1 0.076495 +152.3 0.758827 +153.3 0.599718 +157.3 0.018359 +161.9 0.018359 +163 0.030598 +167 0.052016 +168 0.048957 +174.4 1.00973 +177.2 0.183587 +180.7 0.012239 +182.9 0.00612 +185.1 0.00612 +191.4 0.232544 +195.4 0.070375 +198.3 0.015299 +199.5 0.012239 +209.2 0.43755 +226.1 0.058136 +227.2 0.333517 +244.4 0.563001 + +# SampleName = Canavanine +# InChI = InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 +# InChIKey = FSBIGDSBMBYOPN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.21624400001383 +# MSLevel = MS2 +# IonizedPrecursorMass = 177 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000001100000000000000000100000000001000000000000001010000011000001000001100110100001010100101100000110011101000011000001100100011100101111111010010000000000000000000000000000 +44.2 0.701872 +56.3 11.564171 +58.2 7.954545 +59.3 1.504011 +60.3 0.40107 +71.5 1.704545 +71.9 39.872995 +74 29.177807 +76 100 +84.4 4.712567 +85 0.902406 +87.9 0.26738 +89 0.935829 +90.3 0.167112 +90.6 0.066845 +100.2 0.233957 +101.9 14.304813 +113.8 0.26738 +114.4 0.534759 +116.1 0.233957 +116.3 0.13369 +118.2 10.762032 +120.3 1.971925 +132.3 0.13369 +160.3 0.802139 +177.3 0.13369 + +# SampleName = Cadaverine +# InChI = InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 +# InChIKey = VHRGRCVQAFMJIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799999369 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +27.1 7.142857 +30.2 27.55102 +39 60.204082 +41.1 100 +43.7 7.142857 +67.3 6.122449 +69.2 5.102041 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -31.294324000015195 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +57.3 29.62963 +101.1 100 +124.4 11.111111 +155.2 74.074074 +188.1 37.037037 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -31.294324000015195 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +42.1 100 +100.9 53.846154 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -31.294324000015195 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +42.1 100 +80.2 77.777778 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +39.1 0.698314 +41.2 0.070537 +42 0.035268 +45.5 0.056429 +51 0.423221 +51.3 0.105805 +57.2 0.042322 +63 0.444382 +64.3 0.521972 +65.1 100 +65.9 1.594131 +67 0.042322 +71.3 0.035268 +75.1 0.529026 +76.9 4.436764 +89.9 0.804119 +90.8 0.88171 +91.9 72.067433 +93 0.070537 +99.1 0.035268 +102 1.657614 +110.2 0.282147 +116.3 0.056429 +117.9 1.523595 +119.3 43.478874 +120.3 0.176342 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +39.1 5.469004 +41.3 0.178513 +51.2 2.336904 +53.9 0.21097 +63 2.547874 +65.1 100 +66 2.288218 +67.1 0.162285 +70.7 0.113599 +74.2 0.21097 +74.9 1.087309 +76 0.32457 +77.1 3.894839 +77.6 0.129828 +78.9 0.097371 +82.9 0.048685 +89.3 0.097371 +89.8 0.551769 +91 2.353132 +91.9 20.318079 +93.1 0.097371 +102.1 0.697825 +116.8 0.097371 +118 1.314508 +119.1 5.858488 + +# SampleName = BENZAMIDE +# InChI = InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +# InChIKey = KXDAEFPNCMNJSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984400000206 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000000000010000000000000000010000001010000001000010000000100001000001100001100011111000000000000000000000000000 +43.4 6.043956 +44.9 6.593407 +53.5 5.494505 +62.8 4.395604 +68.9 39.56044 +76.9 13.736264 +77.3 2.197802 +78.8 69.230769 +86.3 5.494505 +87 10.989011 +93.7 2.747253 +104 1.648352 +105.1 100 +107.3 18.131868 +122.1 50.549451 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -31.294324000015195 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +42.3 100 +57.3 23.076923 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.79651599999283 +# MSLevel = MS2 +# IonizedPrecursorMass = 244 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +50 0.201539 +53.8 0.013741 +68.2 0.879443 +73.7 0.013741 +82.1 1.919201 +85 0.054965 +86.3 0.128252 +86.9 0.022902 +95 0.119091 +97 0.045804 +100 0.453463 +104.9 0.045804 +106.2 1.80469 +108.3 0.027483 +109 0.091609 +109.6 0.022902 +112.2 85.402162 +118.2 0.032063 +120.3 0.032063 +125 0.045804 +132.8 0.045804 +135.1 0.169476 +135.9 0.032063 +138.8 0.013741 +146.3 0.032063 +149.3 0.027483 +151 0.032063 +151.9 0.146574 +153.1 0.769513 +155.1 0.050385 +167.2 0.045804 +168.2 0.174056 +174.6 0.288567 +176.6 0.032063 +179.8 0.059546 +184.3 0.054965 +185.1 0.073287 +191.3 4.072004 +195.1 0.229022 +198.3 0.041224 +208.5 0.10535 +209.4 1.241297 +212.5 0.119091 +226.2 1.735984 +227.2 6.481312 +244.4 100 +245.5 0.036643 + +# SampleName = 3-(2-Hydroxyphenyl)propionate +# InChI = InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) +# InChIKey = CJBDUOMQLFKVQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000100001001100011000000100011011001010110101001111000000000000000000000000000 +34.8 0.003029 +42.4 0.011106 +45.2 1.01876 +47 0.170635 +55.3 0.036348 +59.1 1.707356 +60.3 0.034329 +61.1 0.202944 +71.2 0.018174 +73 0.047455 +75 0.574504 +79 0.004039 +84.9 0.033319 +87.1 0.047455 +89.3 0.020193 +89.6 0.008077 +93.3 0.048464 +96.8 0.052503 +99 1.061166 +100.1 0.010097 +100.8 0.014135 +103.4 0.12419 +104.8 0.015145 +105.6 0.230205 +106.1 5.485552 +111.1 0.964237 +114.9 0.107025 +118.5 0.014135 +119.1 1.4509 +121.1 100 +122 0.03231 +129.1 0.027261 +144.9 0.028271 +145.4 0.019184 +147.1 8.607459 +148.9 0.004039 +149.2 0.003029 +150.5 0.006058 +163 0.009087 +164.1 0.007068 +165.3 10.878213 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.4956559999846 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +122.7 0.026466 +123.8 0.052931 +132 0.066164 +150.4 0.066164 +157.4 0.172026 +158.4 0.092629 +175 1.204182 +176.2 0.251423 +184.1 0.224957 +185.3 0.172026 +198.3 0.23819 +213.3 0.052931 +217 0.14556 +218.3 0.251423 +223.2 0.14556 +225.3 0.105862 +229.8 0.105862 +233.4 0.198491 +233.9 0.052931 +241 0.357285 +245.5 0.079397 +254.5 0.264655 +256 0.211724 +259.6 0.370517 +268.1 0.052931 +272.2 0.410216 +288.4 0.23819 +296.3 0.039698 +297.4 0.105862 +298.5 0.026466 +300.4 0.264655 +314.5 0.595474 +315.6 11.366945 +332.6 100 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 16.1596760000009 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +41.3 11.111111 +43 70.37037 +55 100 +57.4 40.740741 +69 40.740741 +72.7 74.074074 +77.1 14.814815 +81.3 22.222222 +83.2 22.222222 +90.9 22.222222 +134.5 18.518519 +141.7 29.62963 +145.9 7.407407 +156.3 14.814815 +174 44.444444 + +# SampleName = Buformin +# InChI = InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) +# InChIKey = XSEUMFJMFFMCIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.02148000000147 +# MSLevel = MS2 +# IonizedPrecursorMass = 158 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000000011010101000001100000000100010100001101110110010000000010000001000100001100101011010110000000000000000000000000000000 +43.3 0.003188 +50 0.059301 +54.4 0.001275 +60.1 0.68929 +67.9 0.039534 +71.2 0.01339 +74 0.016579 +75.7 0.009565 +80.7 0.026143 +82.9 0.015303 +84.8 0.036983 +90.6 0.003826 +93.8 0.005739 +95 0.007014 +97.9 0.003826 +99 0.074604 +99.8 0.006376 +103.8 0.001913 +107.9 0.012115 +113.1 0.004463 +116.3 0.128166 +121.9 0.004463 +123 0.042084 +126 0.022955 +139.9 0.007652 +141.3 0.475043 +158.2 100 + +# SampleName = Quinate +# InChI = InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 +# InChIKey = AAWZDTNXLSGCEK-WYWMIBKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001110011000000110010010001010110101000111000000000000000000000000000 +41.1 0.816727 +43.3 4.704345 +45.2 15.517805 +53 0.751388 +55.2 2.744201 +57.1 4.998367 +57.5 0.849396 +59.2 20.679516 +64.3 0.228683 +67.1 5.292388 +69.1 6.076446 +70.9 6.533812 +73.1 4.344985 +79 0.261352 +79.8 0.261352 +81 9.343352 +83.2 5.684417 +84.4 1.176086 +85.2 100 +87.1 13.688337 +93.1 40.836328 +95.9 0.326691 +97 5.096374 +98.9 3.168899 +101 0.784057 +107.9 4.704345 +108.9 8.265273 +111.1 3.038223 +113.2 0.424698 +126.7 3.658935 +129.1 0.294022 +136.9 0.588043 +145.2 0.392029 +171 0.392029 +173.2 0.261352 +191.2 2.77687 + +# SampleName = Quinate +# InChI = InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 +# InChIKey = AAWZDTNXLSGCEK-WYWMIBKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001110011000000110010010001010110101000111000000000000000000000000000 +44.9 0.072813 +56.8 0.013869 +59 0.190701 +60.8 0.010402 +64.6 0.013869 +67.1 0.041607 +68.8 0.017336 +71 0.232308 +72.8 0.055477 +81.3 0.052009 +83.1 0.069346 +85.2 4.802191 +87.1 1.151139 +93.3 1.560279 +95.3 0.031206 +96.9 0.364065 +99 0.197635 +101.2 0.03814 +109 0.256579 +111 0.97084 +113.5 0.072813 +115 0.03814 +116.8 0.010402 +117.7 0.020804 +118.8 0.031206 +126.8 2.690614 +127.8 0.010402 +129.1 0.142159 +131.2 0.013869 +137.2 0.107486 +142.9 0.12829 +145 0.312056 +145.8 0.024271 +147.1 0.048542 +152.9 0.079748 +155.3 0.162962 +157.5 0.013869 +170.8 0.61371 +172.9 0.270448 +173.1 0.714261 +189.1 0.052009 +190 0.024271 +191.2 100 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.79651599999283 +# MSLevel = MS2 +# IonizedPrecursorMass = 244 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +43.2 1.011445 +45.2 0.558957 +55.1 2.049508 +57.4 2.049508 +61 0.505723 +67 1.969657 +67.9 2.049508 +69.2 17.966463 +70.2 0.558957 +71 1.996274 +72.9 0.745275 +76.9 0.372638 +79 0.638808 +80.9 0.319404 +83.5 0.26617 +85.1 0.585574 +91.3 0.798509 +94.2 11.338834 +95.2 40.857067 +96.8 0.479106 +102.1 0.106468 +110.3 0.399255 +111.6 1.67687 +112.2 100 +119.1 0.079851 +130.2 0.638808 +134.8 0.665425 +143 0.346021 +158.1 0.26617 +159.1 0.505723 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 16.1596760000009 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +57.2 21.167883 +71.1 42.335766 +73.2 100 +81.1 3.649635 +82.9 4.379562 +85.2 7.29927 +94.9 2.189781 +97.2 13.868613 +105.1 4.379562 +106.9 8.029197 +108.8 8.759124 +111.2 13.138686 +120.1 3.649635 +125.2 8.029197 +139.2 5.839416 +149.4 20.437956 +153.3 4.379562 +157.2 20.437956 +167.3 35.036496 +170 7.29927 +174.2 3.649635 +184.3 3.649635 +185.2 54.744526 +202.2 40.145985 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.99151199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +42.8 0.010863 +44.1 0.009053 +54 0.027158 +57.1 0.660837 +59.1 0.012674 +60.6 0.057936 +61.1 0.514185 +68.2 0.164757 +70 0.014484 +71.1 0.07061 +72.1 0.039831 +73.9 0.032589 +75.7 0.009053 +76.2 0.016295 +77.4 0.030779 +78.1 1.605924 +79.2 0.074231 +80.3 0.030779 +82.1 2.489454 +83.1 0.206398 +84.3 0.056126 +86 0.025347 +88.1 0.025347 +90 0.010863 +95.1 100 +96.2 0.048884 +97.8 0.048884 +99 22.026687 +100 0.191914 +102.2 0.012674 +102.9 4.039252 +106.3 0.010863 +112.1 0.010863 +115.3 0.085094 +117.1 66.35888 +118.3 0.063368 +120.9 0.056126 +123.2 0.182862 +124.1 0.10682 +124.9 0.35305 +128 2.178046 +129.4 0.083284 +131 0.095957 +131.9 0.515996 +133.3 0.012674 +134.4 0.014484 +140 0.07242 +141.1 0.010863 +142.3 0.161136 +155.2 0.362102 +159.1 33.481795 +165.4 0.009053 +170.1 0.007242 +170.8 0.016295 +172.2 0.267956 +180.5 0.010863 +211.4 0.114062 +236.6 0.009053 +253.2 0.114062 + +# SampleName = Ribulose 1,5-diphosphate +# InChI = InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1 +# InChIKey = YAHZABJORDUQGO-NQXXGFSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 21.791535999966527 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011100000000001010100100100000000000101010111000101110000010100011110101000010000000000000000000000000000 +59 7.407407 +72.7 4.938272 +78.8 100 +95 0.529101 +97.1 55.026455 + +# SampleName = ETHYL PARA AMINO BENZOATE +# InChI = InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +# InChIKey = BLFLLBZGZJTVJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100101000000011001000000101001000001000101101111111111111000000000000000000000000000 +41.1 1.260612 +43.3 0.385902 +44.9 3.704657 +51.1 0.463082 +57.2 0.154361 +59.2 1.903782 +65.2 22.3823 +66.1 0.848984 +66.9 2.006689 +73 5.99434 +77.1 100 +77.9 0.385902 +78.9 0.308721 +84.3 0.488809 +84.6 0.102907 +91.4 0.540262 +91.9 89.117571 +93.2 16.053512 +94.1 33.007461 +94.9 6.997685 +98.6 0.07718 +105.2 0.565989 +107.8 0.154361 +110 2.186776 +113.9 0.102907 +120.2 56.213018 +137.9 0.231541 + +# SampleName = Ribulose 1,5-diphosphate +# InChI = InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1 +# InChIKey = YAHZABJORDUQGO-NQXXGFSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 21.791535999966527 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011100000000001010100100100000000000101010111000101110000010100011110101000010000000000000000000000000000 +58.8 9.495549 +73.1 6.231454 +79 53.560831 +85.5 0.74184 +92 0.74184 +92.9 1.48368 +97 100 +128.7 0.593472 +139.2 2.225519 +159.3 5.637982 +177.3 1.038576 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.873479999977 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 102 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +41.1 1.531815 +42.3 2.945797 +44.1 0.667714 +51.1 0.353496 +53.1 1.296151 +53.9 0.274941 +55.4 0.785546 +56.3 0.706991 +64.1 0.392773 +65.1 23.959152 +66.1 4.673998 +66.9 14.10055 +68.2 8.562451 +75.1 0.471328 +77.1 47.564808 +78.2 5.066771 +79.1 28.358209 +80 11.783189 +81 12.765122 +82.2 4.752553 +83.3 0.981932 +84.1 1.728201 +89.1 5.695208 +90.3 1.688924 +91 47.09348 +92 23.605656 +93.1 100 +94.1 4.35978 +95.1 3.33857 +96.1 0.864101 +99.2 0.274941 +100.8 0.157109 +102 1.374705 +102.4 0.903378 +104.2 5.577376 +105.2 2.238806 +106.4 20.149254 +107.3 5.655931 +108.2 19.835035 +109.3 1.335428 +109.8 0.353496 +115.1 3.181461 +116.2 6.323645 +117.1 9.230165 +118.2 29.811469 +119.3 12.608013 +120.1 0.471328 +121.1 0.43205 +123 0.392773 +124.2 0.235664 +127 0.471328 +128.2 1.374705 +129.1 0.824823 +130.2 0.981932 +131.1 7.423409 +132 5.970149 +133 2.553024 +134.8 0.274941 +139.4 0.392773 +140.1 1.45326 +141.3 0.981932 +143.2 5.066771 +144.2 1.610369 +145.1 1.610369 +148.2 0.981932 +152 0.471328 +153.2 0.589159 +154 0.589159 +154.6 0.353496 +156.1 0.903378 +157 1.060487 +158.3 1.099764 +159.1 0.392773 +164.9 1.060487 +166.3 1.45326 +167.2 5.184603 +168 2.985075 +169.5 1.88531 +170.8 0.510605 +179.2 0.274941 +180.1 1.217596 +181.4 2.042419 +182.2 2.395915 +183.2 1.924588 +184 0.824823 +185.2 0.510605 +191.6 0.785546 +193.5 7.2663 +194.5 2.749411 +195 0.43205 +196.1 0.903378 +197.2 1.060487 +198.1 0.549882 +199.3 0.235664 +206.1 0.981932 +207.4 3.967007 +208.3 1.099764 +209.3 0.785546 +210.5 4.163394 +211.1 0.235664 +224.2 1.374705 +226.2 1.139042 + +# SampleName = Clonidine +# InChI = InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +# InChIKey = GJSURZIOUXUGAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -24.62864799997533 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100110001001100001000100110110001100000111110000010010111011000101001101101011010011101000000000000000000000000000 +44 2.621102 +55.2 0.132714 +57 0.199071 +58.9 0.398142 +68.9 0.978766 +70.9 0.132714 +73.3 0.149303 +83.2 0.348374 +85.2 0.116125 +91 1.758461 +93.2 0.082946 +96.9 0.149303 +106.8 0.082946 +109.2 0.116125 +112 0.199071 +117.5 0.066357 +118.9 0.696749 +130.9 0.099536 +134.8 0.116125 +137.4 0.099536 +139 0.44791 +143.2 0.099536 +144.3 0.066357 +150.8 0.182482 +153.1 0.348374 +153.7 0.099536 +157.8 0.23225 +158.9 0.248839 +159.8 0.182482 +161.1 0.049768 +162 0.862641 +164.8 0.082946 +167 0.116125 +168.1 0.331785 +168.6 0.049768 +170 0.116125 +171.8 0.746516 +181 0.099536 +185.4 0.928998 +186 0.248839 +187 1.028534 +194.1 0.66357 +195.4 1.211015 +198.1 0.066357 +200.6 0.099536 +212.2 0.364964 +213.1 16.921035 +229.1 0.132714 +230.2 100 + +# SampleName = Ribulose 1,5-diphosphate +# InChI = InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1 +# InChIKey = YAHZABJORDUQGO-NQXXGFSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 21.791535999966527 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011100000000001010100100100000000000101010111000101110000010100011110101000010000000000000000000000000000 +59.2 9.387223 +73.1 3.780965 +79 1.694915 +93.2 1.564537 +97 100 +104.5 1.043025 +127.7 0.521512 +129 1.694915 +130.6 0.65189 +138.9 3.389831 +142.9 0.65189 +151 0.65189 +154.8 1.694915 +156.7 0.521512 +165.2 1.434159 +168.8 0.260756 +174.7 0.391134 +177.2 8.865711 +180.9 1.694915 +189.3 1.173403 +193.1 4.954368 +203.4 0.521512 +211.2 18.122555 +227 2.868318 +236.7 1.173403 +241 1.564537 +247.8 0.521512 +249.2 2.216428 +252.7 0.521512 +265.2 0.782269 +277.6 5.867014 +291.3 1.434159 +309.2 41.590613 + +# SampleName = Ribose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1 +# InChIKey = KTVPXOYAKDPRHY-AIHAYLRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877941999983932 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +45.1 0.221239 +46.9 2.051488 +59.2 2.735318 +70.8 0.543041 +78.4 0.603379 +79 100 +79.9 0.080451 +93.2 4.324216 +97.1 13.978278 +99.2 0.181014 +106.1 0.985519 +111.3 0.241352 +121.3 0.502816 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.99151199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +57.2 0.077957 +58.4 0.016412 +59.1 0.012309 +71.2 0.102575 +72.1 0.049236 +78.2 0.231819 +81.9 0.05539 +82.1 0.100523 +84.2 0.028721 +90.2 0.010257 +95 50.881116 +97 0.030772 +99 3.384963 +100.3 0.032824 +100.9 0.030772 +102 0.01436 +102.8 3.116217 +105.2 0.01436 +106.4 0.016412 +112.2 0.026669 +114.3 0.018463 +115.2 0.071802 +117.1 95.088727 +118.2 0.043081 +119.1 0.018463 +121.2 0.106678 +122.9 0.416453 +124.1 0.287209 +125.2 0.172325 +128.1 1.378603 +129 0.084111 +130.8 0.016412 +131.8 0.311827 +137.2 0.061545 +137.5 0.010257 +138.8 0.008206 +140.2 0.100523 +142 0.176428 +151.2 0.069751 +155.2 1.206278 +159.1 100 +170.4 0.08206 +172.2 5.350292 +177.1 0.018463 +180.3 0.01436 +181.9 0.010257 +182.3 0.020515 +183.4 0.022566 +189.3 0.020515 +189.7 0.010257 +193.3 0.514925 +197.3 0.45338 +208.1 0.012309 +211.3 7.643861 +218.1 0.032824 +221.2 0.022566 +222.2 0.67289 +236.4 0.075905 +253.4 36.602728 + +# SampleName = Baclofen +# InChI = InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) +# InChIKey = KPYSYYIEGFHWSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -62.93230399998606 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101001001100000000100110010000100000000011001000011010001100001000101101111111011111000000000000000000000000000 +43.2 0.35461 +50 0.591017 +57.1 2.009456 +69 1.77305 +70.6 0.70922 +72.1 0.591017 +74.8 0.236407 +76.8 0.591017 +79.5 0.591017 +81.3 9.219858 +82.8 0.945626 +84.7 0.945626 +85.2 0.827423 +87.8 0.35461 +91.4 1.300236 +93 1.300236 +95 3.073286 +102.8 0.35461 +105 3.664303 +105.4 0.591017 +107.2 1.41844 +108.9 1.891253 +113.2 4.846336 +115.4 18.55792 +116.3 14.539007 +118.1 2.009456 +119.4 6.382979 +120.4 2.600473 +121.1 0.945626 +122.4 1.06383 +125 6.264775 +127.4 0.70922 +133 3.427896 +134.9 0.35461 +137.3 3.309693 +139.3 0.35461 +141 0.70922 +143.2 5.555556 +144.1 22.104019 +148.8 0.827423 +149.7 0.591017 +151.1 100 +153.9 3.900709 +155.2 5.082742 +161.3 3.664303 +161.9 0.35461 +166.1 3.427896 +178.1 5.200946 +179.1 10.638298 +182.1 1.06383 +196 2.48227 +197.2 3.309693 +214.3 1.182033 + +# SampleName = g-Butyrobetaine +# InChI = InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 +# InChIKey = JHPNVNIEXXLNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.5547199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001000000100000001001100110100011000000001000001001000001110001111111110010000000000000000000000000000 +36.3 0.01024 +43.1 0.004389 +45.8 0.001463 +50.1 0.652433 +56.3 0.00512 +60.1 0.192365 +64.3 0.773119 +68.2 0.00512 +72.2 0.00512 +75.3 0.001463 +78.2 0.724113 +82.2 0.052663 +83 0.038766 +86.1 0.01024 +87 1.312912 +91.5 0.002194 +92.8 0.005851 +97 0.013166 +99.1 0.006583 +99.8 0.074606 +100.5 0.00512 +103.6 0.004389 +110.2 0.012434 +111 0.142628 +113.3 0.003657 +114 0.073143 +128 0.044617 +129 0.64585 +146.2 100 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -220.217287999958 +# MSLevel = MS2 +# IonizedPrecursorMass = 453 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +59.1 2.368421 +97.2 33.157895 +118.3 1.315789 +154.6 1.315789 +214.8 2.631579 +275.5 2.105263 +287.4 13.684211 +288.3 8.684211 +305.5 1.578947 +306.5 20.263158 +321.6 8.947368 +393.3 2.105263 +453.4 100 + +# SampleName = Ribose 1-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1 +# InChIKey = YXJDFQJKERBOBM-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +57.3 0.06986 +59 0.139721 +62.2 0.06986 +79 100 +84.8 0.159681 +87.3 0.169661 +93.4 0.07984 +96.9 0.968064 +138.8 0.01996 + +# SampleName = Ribose 1-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1 +# InChIKey = YXJDFQJKERBOBM-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +59.1 0.378414 +79 100 +85.3 0.115169 +87.3 0.279697 +96.4 0.41132 +96.9 52.928595 +100.9 0.180981 +113.1 0.131622 +116.1 0.065811 +124.8 0.065811 +129.3 0.164528 +131 0.065811 +133.1 0.082264 +136.7 0.148075 +137.3 0.148075 +139.1 39.947351 +147.2 6.827904 +151.2 0.987167 +163.5 0.082264 +165.1 0.082264 +169.4 0.839092 +181.3 0.427772 +183.4 0.148075 +185.1 0.115169 +192.9 0.213886 +196.2 0.131622 +211.2 68.46002 +229 27.887463 + +# SampleName = Ribose 1-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1 +# InChIKey = YXJDFQJKERBOBM-TXICZTDVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877942000012354 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +59.2 0.126625 +79 100 +85.1 0.481175 +86.9 0.616242 +92.7 0.033767 +96.9 3.401992 +122.1 0.033767 +139.1 0.25325 +200.7 0.016883 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +50.2 0.322061 +54.2 0.041194 +67.9 0.928735 +82.2 2.580234 +86.1 0.172265 +91 0.044939 +92.8 0.00749 +99.9 0.37449 +105.1 0.868816 +105.8 0.449388 +108.1 0.089878 +108.7 0.01498 +110.8 0.01498 +113.4 0.018724 +120.6 0.011235 +133.1 0.022469 +134 1.209602 +135.6 0.078643 +136.3 0.074898 +137 0.026214 +139.9 0.018724 +141.1 0.029959 +143.8 0.022469 +146.6 0.022469 +149 0.041194 +149.5 0.044939 +151.2 0.033704 +152 0.408194 +157.8 0.033704 +162.3 0.022469 +165.3 0.127327 +166.2 0.269633 +168 0.022469 +176 0.01498 +177.3 0.059918 +190.3 0.029959 +191.4 0.310826 +192.5 0.067408 +193.4 0.209714 +194.3 1.464255 +207.9 0.059918 +209.3 3.003408 +212 0.074898 +226.2 100 +227.1 0.00749 + +# SampleName = Rhein +# InChI = InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) +# InChIKey = FCDLCPWAQCPTKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.811975999966762 +# MSLevel = MS2 +# IonizedPrecursorMass = 283 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000001011100010000100110011110001010100101001111000000000000000000000000000 +79.3 1.156463 +91.4 2.040816 +96.8 0.884354 +101 0.884354 +116.3 0.136054 +127 2.244898 +137.1 3.673469 +139.3 4.353741 +141.2 0.612245 +152.9 0.408163 +153.9 3.265306 +155 5.306122 +165.3 7.482993 +167.2 4.421769 +181.3 0.816327 +181.9 16.530612 +183.3 100 +193.5 1.428571 +210.3 2.857143 +211.3 20.680272 +238.8 2.312925 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.99151199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +31.7 0.011406 +41.1 0.034218 +41.9 0.028515 +42.3 0.007604 +44.2 0.104555 +53 0.005703 +54.1 0.614022 +57.2 2.226066 +59 0.009505 +61.1 3.573873 +66.3 0.011406 +68.1 0.944795 +69.1 0.083644 +69.9 0.043723 +72 0.022812 +73.7 0.077941 +76.1 0.070337 +77.3 0.032317 +78.1 0.669151 +78.8 0.125466 +79.9 0.083644 +80.4 0.013307 +82.1 8.653334 +83.2 0.387803 +84.2 0.062733 +86.2 0.081743 +88.1 0.051327 +91.3 0.009505 +93.6 0.020911 +95.1 100 +96.2 0.064634 +97.2 0.036119 +99 20.091628 +100.1 0.13307 +101.2 0.015208 +102.9 1.726104 +104.3 0.005703 +105.8 0.013307 +106.3 0.015208 +108 0.009505 +110.9 0.009505 +115 0.062733 +116.1 0.074139 +117.1 31.170633 +118.2 0.047525 +118.9 0.017109 +121 0.043723 +123.2 0.032317 +125.1 0.155882 +128.1 1.015132 +130.9 0.119763 +132.1 0.218615 +140.4 0.058931 +141.9 0.060832 +155.1 0.104555 +157.9 0.011406 +159.1 2.959851 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +49.9 0.278054 +55 0.039722 +58 0.039722 +65.3 0.029791 +70.7 0.109235 +72 0.079444 +75.1 0.069513 +78.8 0.059583 +80.8 0.168818 +84.3 0.059583 +91.1 100 +93.3 0.19861 +95.3 0.099305 +96.9 0.079444 +99 0.059583 +105.4 0.119166 +106.1 0.069513 +107.2 0.19861 +109.2 0.258193 +110.8 0.059583 +114.2 0.059583 +119.9 0.069513 +120.8 0.139027 +130 0.109235 +133 0.069513 +134.2 0.923535 +135 0.387289 +144.8 0.049652 +148 1.032771 +152.3 0.8143 +156.9 0.089374 +181 0.148957 +184.2 0.228401 +191.2 0.307845 +209.4 0.883813 +226.4 8.927507 + +# SampleName = Rhein +# InChI = InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) +# InChIKey = FCDLCPWAQCPTKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.811975999966762 +# MSLevel = MS2 +# IonizedPrecursorMass = 283 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000001011100010000100110011110001010100101001111000000000000000000000000000 +58.8 0.770479 +71 0.121655 +79 1.175994 +80.8 0.202758 +96.8 0.648824 +117.5 0.162206 +118.8 0.081103 +139.4 1.135442 +140.8 0.162206 +155 1.013788 +165.2 0.486618 +166.9 2.351987 +182.4 2.14923 +183.1 100 +192.9 0.851582 +210.4 1.703163 +211.4 34.87429 +228.8 0.202758 +237.4 0.162206 +239.4 29.643147 +257 0.202758 + +# SampleName = 2,3-Diphosphoglycerate +# InChI = InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 +# InChIKey = XOHUEYCVLUUEJJ-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 33.45428400001538 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +62.9 15.625 +68.8 100 +70.1 21.875 +70.9 34.375 +73.1 18.75 +73.7 21.875 +79.6 18.75 +83.4 9.375 +98.1 21.875 +99.7 15.625 +120.2 21.875 +123.2 25 +129.2 18.75 +138.1 9.375 +189.9 6.25 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +36.1 0.302692 +50.2 4.078381 +61.1 0.175243 +62 0.063725 +63.1 0.254899 +63.5 0.111518 +66.3 0.047794 +67.2 0.127449 +68.1 0.223036 +68.8 0.685041 +72 0.159312 +73.3 0.143381 +75.8 0.191174 +77.1 0.079656 +81 0.175243 +84.7 0.079656 +87.3 1.417875 +89.7 0.223036 +104.3 0.637247 +105.2 4.651904 +107.1 3.871276 +122.2 100 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.400896000094235 +# MSLevel = MS2 +# IonizedPrecursorMass = 330 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +146 0.509554 +266 3.694268 +269.9 0.382166 +283 0.382166 +297.2 7.770701 +330.5 100 + +# SampleName = Rhein +# InChI = InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) +# InChIKey = FCDLCPWAQCPTKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.811975999966762 +# MSLevel = MS2 +# IonizedPrecursorMass = 283 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000001011100010000100110011110001010100101001111000000000000000000000000000 +58.6 0.058085 +97.1 0.029042 +117.2 0.13069 +119.1 0.551804 +178.2 0.029042 +184.9 0.021782 +199.4 0.050824 +221.4 0.014521 +239.2 16.20562 +245.3 0.036303 +251.3 0.094388 +257.2 1.87323 +265.2 0.021782 +283.3 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +69.2 1.212121 +80.8 2.272727 +81.2 1.060606 +83.1 2.121212 +91.1 1.363636 +91.9 12.424242 +93 9.242424 +94.4 0.454545 +95 1.060606 +96.8 1.969697 +106.9 1.515152 +108.3 1.515152 +124.1 1.363636 +134.5 1.515152 +135.3 2.424242 +141.9 0.30303 +153.2 10 +170.1 100 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 16.1596760000009 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +54.9 100 +57.5 31.25 +130 43.75 +144 31.25 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +69.3 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.873479999977 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +49.9 0.06741 +67.7 0.007838 +74 0.017244 +80.1 0.009406 +80.9 0.010974 +82.1 0.012541 +83.4 0.006271 +89 0.010974 +90.1 0.009406 +91.1 0.025083 +91.9 0.010974 +93.2 0.012541 +95.1 0.018812 +97 0.017244 +99 0.012541 +100 0.007838 +101 0.032921 +103.1 0.032921 +104.7 0.021947 +105 0.059571 +106.3 0.042327 +106.8 0.031353 +107.9 0.084654 +109.2 0.042327 +111.2 0.009406 +115.4 0.007838 +116 0.006271 +117.9 0.02038 +119.2 0.034489 +120 0.051733 +125.2 0.007838 +130.9 0.012541 +132.4 0.007838 +133.1 0.039192 +135.2 0.042327 +137.1 0.037624 +138.7 0.007838 +141.2 0.009406 +142.8 0.015677 +144.1 0.072113 +145.1 0.037624 +145.5 0.012541 +146.4 0.006271 +148.8 0.029786 +149.5 0.010974 +152 0.064274 +152.9 0.023515 +153.5 0.018812 +158.2 0.009406 +158.8 0.018812 +161.9 0.010974 +163.1 0.142658 +166.3 0.065842 +173.2 0.018812 +177 0.004703 +181.1 0.017244 +181.5 0.004703 +183 0.02038 +185.3 0.09406 +191.3 0.344887 +192.1 0.010974 +194 0.014109 +196.9 0.009406 +198 0.021947 +199.2 0.010974 +209.2 0.475004 +210.2 0.058004 +211.4 0.028218 +224.5 0.010974 +226.4 100 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 16.1596760000009 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +70.9 7.295374 +72.8 30.960854 +95.3 0.355872 +102 0.711744 +105 0.88968 +109.1 0.711744 +110.9 0.88968 +113.3 31.850534 +126 1.245552 +134.9 0.533808 +142 0.533808 +152.2 3.024911 +153 1.957295 +167.2 11.565836 +170.4 6.049822 +184.4 2.669039 +185.4 100 +202.2 39.323843 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.4956559999846 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +85.2 0.121249 +111.1 0.212186 +112.1 0.060624 +121 0.242498 +128.8 0.363747 +131.7 0.303122 +139.3 0.454683 +143.9 0.212186 +144.5 0.303122 +149.7 0.151561 +152.3 0.060624 +157 0.484995 +158 0.363747 +167.5 0.333434 +175.4 1.939982 +178.8 0.242498 +184.4 0.606244 +185.5 9.518036 +186.4 0.090937 +196.1 0.333434 +198.2 0.363747 +203.5 2.424977 +204.9 0.212186 +213.2 0.303122 +218 0.212186 +223.3 0.757805 +224.9 0.333434 +226.9 0.212186 +231.3 0.394059 +233 0.27281 +239.2 0.27281 +241.3 8.76023 +245.2 2.970597 +255.1 0.151561 +259.4 4.364959 +268.5 0.909366 +272.5 0.333434 +288.4 15.913913 +314.4 17.611397 +315.4 2.000606 +332.6 100 + +# SampleName = Canavanine +# InChI = InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 +# InChIKey = FSBIGDSBMBYOPN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.21624400001383 +# MSLevel = MS2 +# IonizedPrecursorMass = 177 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000001100000000000000000100000000001000000000000001010000011000001000001100110100001010100101100000110011101000011000001100100011100101111111010010000000000000000000000000000 +43 15.837104 +56.2 100 +58.3 69.230769 +59.1 61.085973 +72.1 99.095023 +73 4.524887 +73.9 33.936652 +76 88.687783 +85.2 2.714932 +89.4 0.904977 + +# SampleName = TRIMETHYLENEDIAMINE +# InChI = InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 +# InChIKey = XFNJVJPLKCPIBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 75 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101000001000000000100010000001100000100010000000010000001000100001100101011010010000000000000000000000000000000 +13.2 0.061881 +14.6 0.085087 +18.1 0.146968 +26 0.061881 +31.7 0.154703 +35 0.100557 +39 0.146968 +47.4 0.061881 +58.1 44.136757 +61.4 0.116027 +75.1 100 +99.1 0.201114 +129.6 0.023205 +135.3 0.054146 +332.6 0.030941 + +# SampleName = ETHYL PARA AMINO BENZOATE +# InChI = InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +# InChIKey = BLFLLBZGZJTVJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100101000000011001000000101001000001000101101111111111111000000000000000000000000000 +59.2 0.084111 +73.1 4.767549 +77.4 0.007646 +79.6 0.019116 +87.2 0.072641 +90.2 0.022939 +91.1 0.038232 +93.6 0.072641 +94.1 0.879339 +101.3 0.015293 +101.8 0.053525 +105 0.504664 +106.2 0.741704 +106.8 0.443493 +107.9 0.030586 +115.6 0.034409 +117.2 0.672886 +120.1 3.368252 +122 0.114696 +130.2 0.267625 +131.1 1.953663 +134.2 0.045879 +138.1 25.795229 +149.3 21.115614 +166.3 100 +217.7 0.019116 + +# SampleName = Quinate +# InChI = InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 +# InChIKey = AAWZDTNXLSGCEK-WYWMIBKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001110011000000110010010001010110101000111000000000000000000000000000 +41.2 6.912992 +43.2 24.672229 +45.1 38.617402 +53 2.50298 +55.1 12.27652 +57.4 19.070322 +58.1 2.264601 +59 39.928486 +65.2 3.694875 +67.4 13.706794 +68.9 12.514899 +70.3 3.456496 +71 10.250298 +73.1 5.125149 +79.1 0.595948 +80.9 6.555423 +81.2 9.535161 +83.1 4.290822 +85.3 100 +87.1 15.137068 +93.1 78.188319 +96.9 5.482718 +99 0.953516 +107.8 13.349225 +109.4 8.104887 +111 0.834327 + +# SampleName = Ribulose 1,5-diphosphate +# InChI = InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1 +# InChIKey = YAHZABJORDUQGO-NQXXGFSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 21.791535999966527 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011100000000001010100100100000000000101010111000101110000010100011110101000010000000000000000000000000000 +59.2 9.360731 +73.1 6.506849 +79 15.525114 +85.1 0.913242 +92.5 0.570776 +97.1 100 +122.6 0.342466 +137.2 1.826484 +139 5.936073 +150.8 0.913242 +158.8 5.022831 +165.3 1.141553 +168.8 1.369863 +170.8 0.228311 +177 5.022831 +177.5 0.684932 +181 0.570776 +183.2 0.456621 +193.1 1.484018 +200.7 0.228311 +211 3.424658 +227 0.570776 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -215.74102800002493 +# MSLevel = MS2 +# IonizedPrecursorMass = 470 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +93 0.336094 +147.3 2.520706 +160.7 0.048013 +162.1 100 +176.1 0.060017 +194.2 0.14404 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.99151199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +71.3 0.011806 +73.3 0.002951 +76.7 0.00246 +91 0.003443 +94.9 0.188894 +98.9 0.017709 +100.9 0.001968 +102.8 0.027547 +104.6 0.001476 +108.9 0.001968 +113.4 0.046732 +113.9 0.042304 +117 1.631667 +121.1 0.01279 +123.1 0.094939 +124.2 0.064932 +127.6 0.009346 +128.7 0.002951 +131.6 0.004427 +134.8 0.001968 +137.3 0.003443 +140.3 0.040337 +142.3 0.003443 +145.1 0.003935 +155.1 0.029023 +156.7 0.00246 +159.1 2.454634 +160.8 0.003935 +170.9 0.003935 +172.2 0.266124 +180.2 0.00246 +182.8 0.003935 +193.4 0.085101 +197.4 0.052634 +207.3 0.004427 +208.7 0.001476 +211.4 0.969064 +217.8 0.004919 +221.1 0.055094 +222.3 0.120026 +235.3 0.021644 +236.3 0.17512 +236.8 0.00246 +253.2 100 + +# SampleName = 2,4-Diaminobutyrate +# InChI = InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 +# InChIKey = OGNSCSPNOLGXSM-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.50356000000158 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000010101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +40.9 1.146753 +43.9 0.13947 +50 0.077483 +51.3 0.154967 +55.3 13.001705 +57 0.433907 +59 1.06927 +61 0.666357 +62.7 0.123973 +69.1 4.850457 +73.2 13.001705 +74.1 0.97629 +77.7 0.4649 +83 8.647141 +84 0.4649 +85.1 0.201457 +87 0.774833 +90 0.077483 +101 100 +102.1 43.793584 +119.3 95.521463 + +# SampleName = TETRAMETHYLENEDIAMINE +# InChI = InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 +# InChIKey = KIDHWZJUCRJVML-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399999467 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000001010000001000100001100101011010010000000000000000000000000000000 +39 0.049864 +54.9 0.009066 +72.1 100 +89.1 58.803264 + +# SampleName = CYCLOHEXYL AMINE +# InChI = InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 +# InChIKey = PAFZNILMFXTMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599999615 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010000001100000100010000011000100000000000001101100011010010101000000000000000000000000000 +41 0.635684 +53.1 0.032051 +55.2 40.267094 +71.4 0.016026 +81.9 0.021368 +83.2 100 +100.1 15.892094 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.35815600003662 +# MSLevel = MS2 +# IonizedPrecursorMass = 355 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +83.6 0.219298 +116.9 0.328947 +121.2 0.657895 +129.2 0.767544 +129.9 18.75 +147.1 2.192982 +163.3 100 +173.3 2.083333 +175.2 1.754386 +191.3 5.701754 +209.1 3.837719 +217.6 0.548246 +226.5 0.548246 +245.1 0.986842 +249.6 0.877193 +250.9 1.096491 +268.8 0.438596 +273.3 0.328947 +293.3 2.083333 +303.4 0.438596 +338.6 2.631579 +355.5 4.605263 + +# SampleName = 2-Cyanopyridine +# InChI = InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H +# InChIKey = FFNVQNRYTPFDDP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000000000000100000000000000010000101000001000001000011101000000000000000000000000000 +40.9 3.940756 +46.1 1.295953 +55.1 22.613065 +69.1 0.343824 +73.1 0.555409 +78.4 0.105792 +88.3 4.601957 +95.3 0.079344 +104.9 100 + +# SampleName = 2-Cyanopyridine +# InChI = InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H +# InChIKey = FFNVQNRYTPFDDP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000000000000100000000000000010000101000001000001000011101000000000000000000000000000 +40.7 0.762016 +46.2 1.465416 +55.2 0.7034 +77.9 25.322392 +88.2 2.813599 +96.2 5.451348 +105 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +56.2 2.836879 +64.9 23.404255 +66.1 27.659574 +77.2 9.929078 +91.7 9.929078 +93.1 100 + +# SampleName = Diethyl-2-phenylacetamide +# InChI = InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 +# InChIKey = UXDAWVUDZLBBAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -138.29016399998295 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000001011101011000010000001001000001000001000111001111010111111000000000000000000000000000 +43.1 0.184843 +44.1 1.684124 +45.9 0.75991 +55.3 0.266995 +57.3 0.143767 +64.7 0.266995 +68.7 0.225919 +72.1 18.36106 +73.9 11.193264 +76.6 0.390224 +80.9 0.123229 +83.3 0.472376 +84.1 0.10269 +85.9 0.390224 +88.1 0.164305 +91 100 +93.4 0.266995 +99.8 1.684124 +100.5 0.369686 +102.9 0.164305 +105.4 0.842062 +116.9 0.308071 +118.3 0.4313 +119.3 0.472376 +131.1 0.123229 +141.9 0.451838 +164 0.184843 +192.1 0.225919 + +# SampleName = Na,Na-Dimethylhistidine +# InChI = InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 +# InChIKey = IMOBSLOLPCWZKQ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.05265599998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011010110010110001001011000000010000001100010001111001000010000010100101000111100111111111011000000000000000000000000000 +57.4 0.041878 +58 0.094224 +66.6 0.024429 +76.1 0.104694 +78.1 0.041878 +80.2 0.038388 +82.1 0.017449 +82.4 0.010469 +86.1 0.017449 +93.2 0.150061 +95 0.212877 +95.8 0.020939 +97.8 0.020939 +102.1 0.188449 +104.2 0.020939 +105 0.069796 +106.1 0.027918 +107.3 0.090735 +108.9 0.024429 +112.4 0.013959 +114.1 0.045367 +115.9 0.090735 +116.6 0.020939 +118.5 0.020939 +119.8 0.038388 +120.2 0.027918 +122.3 0.875938 +123.4 0.125633 +124.5 0.153551 +125.3 0.020939 +129.8 0.031408 +131.1 0.101204 +133.9 0.097714 +135.2 0.663061 +137 0.027918 +138.3 5.294015 +140.1 0.628163 +148.1 0.045367 +149.1 0.244285 +150.5 0.024429 +152.1 0.523469 +153.9 0.00698 +166 0.097714 +167.3 3.161752 +183.7 0.757285 +184.2 100 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.695628090726586 +# MSLevel = MS2 +# IonizedPrecursorMass = 426 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +121.9 0.309917 +162.9 0.516529 +254.8 0.619835 +302.1 0.929752 +304.3 0.619835 +308.1 6.404959 +321.4 1.033058 +327.7 0.516529 +334.9 0.929752 +365 0.826446 +388.9 0.516529 +408.1 0.929752 +425.3 100 + +# SampleName = Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +# InChIKey = PHIQHXFUZVPYII-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 887.5306600000386 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +43.1 0.138741 +57.1 0.138741 +60.2 5.703243 +61 0.02973 +67.2 0.017343 +69.1 0.014865 +71.2 0.101578 +73.1 0.012388 +75 0.00991 +81.1 0.054505 +83.3 0.02973 +84.9 9.600377 +89 0.042118 +99.2 0.081758 +100.1 0.01982 +102.1 11.210762 +102.9 44.461512 +109.2 0.195724 +113.5 0.022298 +116.7 0.014865 +120.3 0.014865 +121.2 0.03964 +127 0.272527 +144.8 0.024775 +145.1 0.099101 +161.6 0.195724 +162.2 100 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.35815600003662 +# MSLevel = MS2 +# IonizedPrecursorMass = 355 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +84.3 1.092044 +84.5 0.312012 +96.8 0.936037 +102.7 0.780031 +104.8 0.624025 +106.8 0.468019 +130.2 16.692668 +135 3.120125 +145.1 6.864275 +147.1 2.4961 +163.2 100 +180.8 1.404056 +191.1 1.24805 +208.9 0.468019 +213.5 1.092044 +217.7 0.624025 +227.6 0.468019 +233.2 0.624025 +355.8 0.936037 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.695628090726586 +# MSLevel = MS2 +# IonizedPrecursorMass = 426 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +80.9 3.996525 +122.2 100 +126.1 16.768028 +160.4 0.347524 +192.9 0.434405 +220.1 2.258905 +224.2 8.514335 +304.3 3.127715 +345.1 0.521286 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.388083999984474 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +59.8 0.28777 +78.8 0.28777 +80.1 100 +81.1 0.28777 + +# SampleName = Na,Na-Dimethylhistidine +# InChI = InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 +# InChIKey = IMOBSLOLPCWZKQ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.05265599998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011010110010110001001011000000010000001100010001111001000010000010100101000111100111111111011000000000000000000000000000 +41 0.826946 +43 0.100847 +44.4 0.302541 +45 0.262203 +46.2 0.383219 +55.2 0.463897 +56.2 0.726099 +57 0.34288 +58.1 26.361436 +67 1.028641 +68 20.451795 +69 0.221864 +69.9 0.121017 +71.1 0.121017 +72.3 0.181525 +73 0.141186 +73.8 0.463897 +77.1 0.70593 +77.9 0.423558 +79 0.806777 +80 0.726099 +81.1 4.376765 +82.1 11.87979 +83.2 4.074223 +84.2 1.149657 +84.5 0.322711 +85.8 0.141186 +90.7 0.121017 +93.3 0.988302 +94.7 10.750303 +95.1 100 +96.3 2.985075 +97.2 0.100847 +102.1 3.751513 +103.2 0.262203 +105 1.714401 +106.3 0.806777 +106.8 0.625252 +107.8 0.221864 +109.4 0.564744 +110.1 0.322711 +111.3 1.149657 +114.8 0.080678 +119.5 0.161355 +121.2 0.322711 +122.2 1.73457 +123.1 10.588947 +138.1 5.748286 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -23.959952000041085 +# MSLevel = MS2 +# IonizedPrecursorMass = 296 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +57.1 2.280581 +71.8 0.138217 +73.9 0.414651 +79.6 0.207326 +87 1.243953 +101.1 0.276434 +103.3 0.138217 +115.4 0.552868 +117.2 1.036628 +125.9 0.345543 +131 1.313062 +134.9 1.105736 +142.1 0.345543 +144.2 0.48376 +149 100 +153.3 0.621977 +163.1 1.174845 +164.1 1.036628 +167 1.243953 +170.3 12.232205 +175.3 0.345543 +179.9 1.036628 +181.1 6.081548 +187.1 0.207326 +189.3 0.414651 +192.2 5.597789 +199.4 2.280581 +203.1 0.207326 +205.2 20.870767 +214.1 5.183138 +215.1 69.454043 +219 0.345543 +223.4 0.621977 +227.1 0.552868 +236.3 0.48376 +250.2 78.230822 +261.4 0.414651 +278.4 14.512785 +279.5 1.036628 +296.3 7.187284 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.35815600003662 +# MSLevel = MS2 +# IonizedPrecursorMass = 355 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +83.9 18.867925 +89.2 2.264151 +94.7 1.509434 +105.1 3.018868 +117.1 15.849057 +130.1 27.924528 +135.3 25.660377 +145.2 43.396226 +146.8 5.660377 +163.3 100 +173.2 6.792453 +182.4 0.754717 +196 1.886792 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.03706799997849 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +77.3 0.366404 +78.3 0.338219 +82.4 0.140924 +82.8 0.084555 +89.8 0.958286 +91.9 3.776776 +93.1 19.165727 +94.2 9.075536 +95.1 0.253664 +98.9 0.11274 +99.4 0.197294 +105.1 3.86133 +105.8 0.676437 +107.1 31.933484 +108.1 0.620068 +109.3 0.732807 +111.2 0.140924 +111.9 0.310034 +113 0.11274 +117.2 0.310034 +118 0.253664 +119 0.197294 +120.9 0.338219 +126.6 0.225479 +128 1.691094 +128.7 0.253664 +133 1.465614 +134.1 0.789177 +135.3 0.394589 +135.7 0.11274 +139.2 0.281849 +140.8 0.140924 +142.8 0.253664 +145.2 0.225479 +147 0.310034 +150.4 34.836528 +151.2 1.803833 +153 0.535513 +157 0.338219 +161.2 0.253664 +163.5 0.394589 +164.8 3.184893 +167.1 0.197294 +169.2 0.084555 +175.9 0.11274 +179.1 0.648253 +180 0.225479 +182.1 0.310034 +183.1 2.733935 +183.6 0.817362 +185.3 0.648253 +190.3 0.450958 +193.6 0.338219 +198.1 3.86133 +200.4 0.507328 +201.4 0.281849 +206.9 0.620068 +208.2 3.720406 +209.2 0.535513 +211.2 1.296505 +212.1 0.197294 +225.1 1.26832 +226.2 87.429538 +243.3 100 + +# SampleName = Na,Na-Dimethylhistidine +# InChI = InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 +# InChIKey = IMOBSLOLPCWZKQ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.05265599998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011010110010110001001011000000010000001100010001111001000010000010100101000111100111111111011000000000000000000000000000 +41.2 3.617571 +44.1 0.387597 +46 0.710594 +54.3 1.679587 +55 2.260982 +56.3 1.744186 +58.2 39.276486 +67 4.005168 +68 52.777778 +69.1 0.775194 +74.7 0.322997 +77.1 2.067183 +77.9 1.421189 +79 0.968992 +79.7 0.968992 +80.3 2.002584 +81 21.834625 +82.2 23.449612 +83 5.878553 +84 1.356589 +91.4 0.322997 +93.2 1.29199 +93.8 0.710594 +95.2 100 +95.9 5.490956 +102 0.904393 +104.9 0.775194 +106.3 0.516796 +107.1 1.29199 +108 1.162791 +108.4 0.452196 +122.2 4.328165 +123 4.069767 +137.9 0.645995 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -23.959952000041085 +# MSLevel = MS2 +# IonizedPrecursorMass = 296 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +57.1 4.525547 +59 1.459854 +64.9 1.89781 +68.9 1.021898 +72.3 0.729927 +88.2 1.167883 +90 1.605839 +92.7 4.525547 +95.3 2.627737 +96.2 4.087591 +109.3 1.89781 +121 12.846715 +149.3 40.875912 +178 1.167883 +179.4 1.605839 +213.3 1.021898 +214.3 100 +215.4 0.875912 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -23.959952000041085 +# MSLevel = MS2 +# IonizedPrecursorMass = 296 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +74 0.502513 +80.2 0.193274 +130.6 0.154619 +133.6 0.386548 +141 0.193274 +143.2 0.231929 +145.3 0.154619 +149.3 2.976421 +162.2 0.463858 +163.9 0.231929 +165.8 0.154619 +170.1 12.717433 +180.4 1.816776 +180.9 3.440278 +187.2 0.309239 +192.5 4.483958 +197.9 0.850406 +198.5 0.231929 +205.1 24.043293 +214.2 0.541167 +215.3 0.618477 +219.8 0.193274 +223.5 0.425203 +233.5 1.005025 +236 0.889061 +241.5 0.154619 +245.9 0.115964 +247.7 0.231929 +250.3 6.996521 +258 0.193274 +261.4 0.193274 +264.3 0.734441 +270.9 0.347893 +278.3 16.119057 +279.4 54.039428 +296.3 100 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.03706799997849 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +63.3 0.433839 +65.2 3.543022 +71.3 0.433839 +77.1 91.178597 +79.1 3.832249 +80.3 2.386117 +81 1.012292 +85.1 0.723066 +90.3 0.939986 +92.1 85.538684 +93.1 50.903832 +94.2 15.328995 +95 16.413594 +95.7 0.289226 +99.1 0.433839 +105 11.135213 +106 2.024584 +106.9 100 +108.2 26.174982 +109.1 8.24295 +112 0.723066 +116.4 0.361533 +119.2 1.156905 +120.2 1.663051 +122.7 0.433839 +128 1.229212 +129.5 0.289226 +133.1 6.290672 +134.1 7.447578 +135 1.879971 +137.4 0.144613 +138.9 0.361533 +147.1 0.723066 +150.1 0.506146 +151.4 1.373825 +152 0.723066 +156.9 0.433839 +161.9 0.361533 +166.4 0.650759 +171 0.361533 +175.1 0.650759 +175.9 2.74765 +181.3 1.084599 +182.1 1.012292 +183.3 1.735358 +184 0.867679 +193.5 1.373825 +198.2 2.96457 +208.2 2.819957 +226.5 1.229212 + +# SampleName = 2-Cyanopyridine +# InChI = InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H +# InChIKey = FFNVQNRYTPFDDP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000000000000100000000000000010000101000001000001000011101000000000000000000000000000 +50.1 18.181818 +50.9 95.454545 +78.2 100 +79.1 10.606061 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.695628090726586 +# MSLevel = MS2 +# IonizedPrecursorMass = 426 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +67.8 0.627615 +79.9 2.719665 +80.9 26.359833 +122.2 100 +126 32.426778 +141.8 0.83682 +224.2 5.857741 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.03706799997849 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +46 0.528241 +62.9 0.406339 +77.2 18.488419 +78.6 0.650142 +80.9 0.365705 +90 1.097115 +91.8 41.527834 +93.1 43.396993 +93.8 13.978058 +95.1 5.404307 +96.3 0.243803 +99.1 0.365705 +100.2 0.203169 +105.1 26.533929 +107 100 +108.3 7.395368 +109.3 4.835433 +110.4 0.528241 +112 0.446973 +113.2 0.446973 +118.2 0.365705 +119.1 0.812678 +121.3 0.609508 +122.9 0.162536 +127.2 0.73141 +128.3 2.316132 +129 1.056481 +133.1 7.273466 +134.3 4.672897 +134.9 0.934579 +136.2 0.121902 +139.1 0.121902 +142.6 0.162536 +149.1 0.325071 +150.2 6.623324 +151.3 4.307192 +152.3 1.503454 +153.6 0.203169 +163.1 0.203169 +167.1 0.203169 +168 0.081268 +169.6 0.243803 +175.2 0.446973 +176.3 1.422186 +179 0.243803 +181.4 0.406339 +182.2 1.097115 +182.9 2.19423 +184.3 0.446973 +189 0.243803 +198.5 3.291345 +208.1 9.101991 +209 0.73141 +226.5 19.179195 +243.5 1.097115 + +# SampleName = Daminozide +# InChI = InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +# InChIKey = NOQGZXFMHARMLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399996094 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000010001000000010001011110000000010001011100001110011101000011000000100100011110000111111110010000000000000000000000000000 +44.2 2.547134 +54.8 0.137345 +56.8 0.06243 +58.3 0.349607 +59.1 0.174803 +61.1 11.100012 +62.8 0.074916 +68.2 0.087402 +69.4 0.112374 +72.1 2.197528 +73.2 0.64927 +73.8 0.099888 +82.2 0.923961 +82.9 0.187289 +84.2 0.237233 +84.6 0.087402 +86.8 0.536896 +88.1 0.06243 +98.1 0.412036 +98.9 0.187289 +100 3.283806 +101 8.303159 +104.9 0.06243 +115.3 5.319016 +115.9 0.162317 +117 0.262205 +126.1 0.686727 +128.8 0.099888 +141.2 0.274691 +143.1 100 +144.1 1.086278 +161.2 4.769634 + +# SampleName = 2,4-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 +# InChIKey = CZZZABOKJQXEBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +36.1 0.687641 +46.1 0.249498 +50 11.598613 +54.2 0.304266 +59.8 0.048683 +62.3 0.036512 +63.3 0.176474 +67.1 0.036512 +68.3 0.578105 +69.1 0.243413 +72.7 0.133877 +75.7 0.073024 +79.7 0.09128 +81.1 0.048683 +87.3 2.330676 +90 1.077101 +102.9 0.066938 +104 0.219071 +105.1 2.787075 +107.2 1.661291 +119.9 0.066938 +122.2 100 +123.1 0.036512 +133.2 0.018256 +140.3 0.042597 +212 0.024341 + +# SampleName = Cocarboxylase +# InChI = InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 +# InChIKey = AYEKOFBPNLCAJY-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.695628090726586 +# MSLevel = MS2 +# IonizedPrecursorMass = 426 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000001010000101011110010000000000010001000001111011010100111100001011101000101100100010111110101010111100111110101011111101011111111111000000000000000000000000000 +122.2 100 +124 0.27248 +126.1 6.53951 +162.9 0.27248 +185.8 0.181653 +202.3 2.36149 +206.1 0.544959 +220.5 4.813806 +223 0.27248 +224.1 4.995459 +264.4 1.362398 +268.4 2.36149 +304.4 22.888283 +321 0.454133 +425.2 0.908265 + +# SampleName = Daminozide +# InChI = InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +# InChIKey = NOQGZXFMHARMLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399996094 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000010001000000010001011110000000010001011100001110011101000011000000100100011110000111111110010000000000000000000000000000 +61.4 1.018368 +63 0.0279 +71 0.079051 +74.9 0.0279 +83 0.074401 +85.4 0.0279 +87.2 0.032551 +97.1 0.041851 +98.2 0.0186 +101 0.409207 +101.7 0.032551 +105 0.055801 +107 0.055801 +108.2 0.02325 +115.1 0.144153 +116.3 0.02325 +125.1 0.046501 +126.2 0.116252 +129.3 0.372007 +143.3 27.574983 +144.1 1.753081 +161.2 100 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.03706799997849 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +46 0.777385 +65.1 18.374558 +72.3 0.282686 +77 100 +78.2 1.766784 +78.9 3.816254 +80.3 4.310954 +81.1 0.989399 +90.7 0.636042 +91.1 3.392226 +91.9 51.236749 +93 30.459364 +94.3 7.985866 +95 9.469965 +105 3.60424 +106 2.54417 +107 32.29682 +108.2 14.911661 +109.3 8.409894 +117.1 0.565371 +118.4 0.706714 +119.3 1.55477 +120.2 0.565371 +128 0.353357 +128.8 0.424028 +133 1.625442 +134.2 2.190813 +136.8 0.353357 +148.2 0.4947 +149.9 0.353357 +165.5 0.424028 +167.1 0.636042 +181.9 0.353357 +183.2 0.636042 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +43.1 1.871658 +65.2 2.673797 +69 3.475936 +77.1 1.871658 +79.3 4.545455 +80.7 1.871658 +91.2 2.941176 +92.1 53.475936 +93 100 +96.9 3.743316 +109.2 2.406417 +128.1 2.406417 +135.1 2.139037 +152 1.871658 +152.7 2.139037 +153.1 4.812834 +169.2 2.673797 +170.4 25.13369 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +50.3 1.260693 +56.4 0.030017 +62.2 0.015008 +64.4 0.015008 +68.2 0.337686 +74.2 0.01876 +77.3 0.060033 +81 0.030017 +82.2 0.330182 +83.9 0.022512 +91 0.551553 +93.2 0.026264 +93.8 0.112562 +99.9 0.030017 +103.7 0.033769 +104.5 0.045025 +107 0.187603 +109.1 0.112562 +112.9 0.037521 +118.3 0.056281 +119.1 2.47261 +120.2 0.033769 +122.2 0.38271 +136 0.38271 +137.2 100 +154.2 74.328381 +161.4 0.011256 +172 0.037521 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.56873999999107 +# MSLevel = MS2 +# IonizedPrecursorMass = 365 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +141.1 42.307692 +152.4 30.769231 +156.3 100 +167.5 23.076923 +183.5 23.076923 +186 15.384615 +195 26.923077 +196.3 42.307692 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.0478560000137804 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +77.1 100 +82.4 2.459016 +90.8 8.196721 +94.9 10.655738 +98.9 14.754098 +114.1 12.295082 +126.1 9.016393 +141.3 5.737705 +141.9 7.377049 +201.4 8.196721 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +38.8 0.177875 +44.9 0.131972 +54.9 0.063117 +59.1 0.034427 +65.2 2.23204 +67.1 0.045903 +69.1 0.103282 +72.6 0.028689 +73.3 0.028689 +73.8 0.028689 +76.9 0.120496 +79.3 1.365619 +81.2 2.008263 +91 100 +93.2 0.10902 +94.3 0.550838 +98.2 0.045903 +105 0.097544 +107.1 0.504935 +109.2 2.036952 +110.2 0.040165 +119.1 24.741795 +120.8 0.022952 +134.8 0.040165 +135.9 0.10902 +137.2 10.781501 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.866307999956 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +54.8 0.146199 +63 0.56391 +72.1 0.146199 +73.3 0.772765 +76.5 0.083542 +83.2 0.396825 +90.1 0.56391 +91.7 0.083542 +95.1 2.589808 +99 0.083542 +104.9 2.172097 +106.3 0.208855 +107.3 0.438596 +110.2 100 +112.2 0.522139 +112.4 0.229741 +114.6 0.062657 +118.3 0.18797 +120.6 0.125313 +122.2 8.980785 +124.1 0.18797 +127.2 0.062657 +129.1 0.104428 +134.9 0.37594 +135.8 0.292398 +138 4.887218 +145.3 0.459482 +146.1 3.487886 +148.4 0.459482 +152.2 8.876358 +153.9 0.793651 +156.3 70.739348 +164.1 19.778613 +166.2 0.543024 +167.3 0.104428 +171.1 0.062657 +173.2 0.417711 +174.1 12.19716 +180.2 13.909774 +181.2 22.848789 +182.4 0.459482 +192.3 10.923141 +195.3 1.92147 +198.1 4.657477 +209.4 6.390977 +210.2 50.062657 +227.2 20.40518 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.2 11.182109 +65.8 1.277955 +67 1.597444 +77.1 3.833866 +78.8 3.514377 +91.1 3.194888 +91.9 13.738019 +93.1 100 +96.9 2.236422 +152.1 5.43131 +169 0.958466 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.866307999956 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +73 0.25708 +76.6 0.01582 +80.6 0.02373 +82.9 0.031641 +84.9 0.02373 +90.2 0.027685 +90.7 0.011865 +100.6 0.019775 +104.9 0.57744 +106.8 0.181933 +110.1 1.071824 +118.3 0.011865 +121.2 0.067236 +122.3 0.031641 +123.1 0.110742 +135.2 0.055371 +137.2 0.071191 +138 0.613036 +145.3 0.051416 +152 0.106787 +154 0.043506 +156.1 1.336814 +162.8 0.059326 +164.3 0.122607 +165.5 0.087012 +166.2 0.027685 +167.3 0.28081 +169 0.019775 +174 0.723778 +180.2 0.668407 +181 0.57744 +182.2 0.051416 +191.3 0.205664 +192.2 3.484417 +195.2 1.578073 +198.2 0.170068 +209.3 2.875336 +210.2 10.037969 +219.4 0.031641 +227.2 100 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.866307999956 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +30.2 0.65703 +55.3 3.285151 +55.9 2.299606 +65.7 0.459921 +66.9 0.591327 +68 9.13272 +68.9 1.116951 +71.7 0.197109 +77.3 0.262812 +81.1 6.570302 +82.3 10.249671 +83.1 68.002628 +91.7 1.445466 +93.2 33.837057 +95.1 25.164258 +105.3 0.394218 +107.5 0.262812 +109.4 0.919842 +110.2 100 +115.3 0.525624 +116.3 2.496715 +117.5 0.65703 +118.1 3.942181 +122.1 2.496715 +146.3 0.591327 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.0478560000137804 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +42.1 4 +76.9 100 +95.2 8 +99 14.666667 +113.7 6.666667 + +# SampleName = Saccharate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 +# InChIKey = DSLZVSRJTYRBFB-LLEIAEIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.291280000000143 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +45.2 16.666667 +55.2 11.111111 +57.1 39.814815 +59.2 100 +71.1 82.407407 +73.1 40.740741 +75 21.296296 +85.4 45.37037 +88.8 9.259259 +96.9 13.888889 + +# SampleName = Saccharate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 +# InChIKey = DSLZVSRJTYRBFB-LLEIAEIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.291280000000143 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +45.1 15.753425 +57.1 28.082192 +59.1 61.643836 +60.6 1.369863 +70.7 35.616438 +72.9 13.69863 +75.2 11.643836 +85.3 100 +86.8 2.739726 +89.1 18.493151 +92.3 3.424658 +110.9 7.534247 +112.8 1.369863 +119.4 3.424658 +132.9 4.109589 +136.6 1.369863 +209.1 1.369863 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989600004275 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +44.8 0.198544 +59 4.632694 +62.7 0.397088 +68.8 0.529451 +71 1.257445 +72.7 2.382528 +74 2.316347 +81.2 0.794176 +83.9 0.397088 +91.9 43.414957 +93.2 9.728657 +94.2 2.713435 +94.9 0.661813 +98.7 3.706155 +104.7 0.198544 +106.9 0.529451 +108.1 53.805427 +109 6.94904 +110 7.213766 +112.3 0.926539 +117 4.169424 +120.9 2.316347 +134.9 5.095963 +136 1.98544 +137.2 0.926539 +149.1 0.727995 +152.2 100 +156.1 3.110523 +157 12.706817 +158 78.755791 +163.2 0.595632 +174.9 0.463269 +177.1 0.661813 +192.2 0.661813 +194.5 0.198544 +233 0.198544 +251.3 9.066843 + +# SampleName = Saccharate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 +# InChIKey = DSLZVSRJTYRBFB-LLEIAEIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.291280000000143 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +43.2 8.62069 +45.2 41.37931 +54.9 10.344828 +56.8 12.068966 +59 100 +71 60.344828 +72.8 32.758621 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -16.854703999996445 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +36 0.472103 +38.8 1.11588 +43.3 0.171674 +45.8 0.386266 +50 40.343348 +54.3 0.901288 +55.8 0.386266 +59.3 0.257511 +62 0.300429 +63.8 1.030043 +64.9 0.55794 +68.1 10 +71.9 0.257511 +72.7 0.257511 +73.2 0.300429 +73.8 3.090129 +77.2 0.987124 +78.2 0.343348 +82 11.630901 +88.1 3.433476 +88.9 0.472103 +90.1 24.978541 +91.3 0.600858 +93.8 1.287554 +95.3 1.072961 +98 0.472103 +99.9 0.214592 +101.2 0.429185 +104 0.772532 +105 6.351931 +107.3 4.978541 +108.1 11.888412 +118 12.188841 +119.2 11.373391 +120.1 0.171674 +121.6 0.343348 +122.2 9.055794 +134.9 0.128755 +136.2 41.373391 +137.1 33.562232 +149.4 0.214592 +154 100 +617.4 0.128755 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -16.854703999996445 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +38.7 24.657534 +43 13.69863 +43.9 73.972603 +45.1 19.178082 +46.2 16.438356 +55.3 24.657534 +57.7 6.849315 +63.3 5.479452 +67.3 8.219178 +70.9 16.438356 +72 5.479452 +73.2 80.821918 +74 49.315068 +77.1 69.863014 +79.1 54.794521 +90.9 100 +94.9 10.958904 +100.9 5.479452 +103.2 20.547945 +105.2 58.90411 +107.1 10.958904 +109 9.589041 +118 10.958904 +136.3 9.589041 + +# SampleName = Cadaverine +# InChI = InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 +# InChIKey = VHRGRCVQAFMJIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799999369 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +30.1 17.696629 +39 21.067416 +41.1 100 +44 7.58427 +67.1 4.775281 +68.1 1.966292 +69.3 25.842697 +70.7 0.842697 +86 32.303371 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989600004275 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +59.2 0.933333 +73 0.444444 +73.7 2.266667 +86.1 0.088889 +91.9 1.288889 +93.4 0.533333 +99.1 0.977778 +101.9 0.088889 +107.9 3.155556 +109.4 0.8 +112.4 0.622222 +117.2 10.666667 +119.8 0.355556 +121.3 0.533333 +134.1 0.4 +135.2 0.933333 +136 1.422222 +137.4 0.622222 +148.7 0.8 +152.2 100 +155.9 1.822222 +157.2 5.155556 +158 39.911111 +175.1 0.933333 +177.5 0.666667 +178 0.444444 +192.4 2.177778 +194.1 0.222222 +195.2 2.8 +206 0.311111 +208.3 0.4 +233 0.533333 +250 1.777778 +251.4 92.088889 +268.4 0.622222 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.88189599998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 228 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +40.9 0.134366 +43.2 0.750869 +44.9 0.964274 +53 0.086943 +55.2 0.086943 +57.3 0.355675 +60 0.086943 +67 0.316156 +68 0.316156 +69.1 5.959532 +71.1 1.185583 +73 2.98767 +74.1 0.165982 +77 0.071135 +78.9 0.071135 +81.3 0.837812 +84.2 0.252924 +87.1 0.245021 +90.9 0.063231 +94.1 4.489409 +95.1 17.230477 +99.1 0.537464 +105.3 0.173886 +105.9 0.047423 +109.3 0.039519 +110.3 0.395194 +111.3 0.063231 +112.1 100 +116.9 0.28454 +121 0.110654 +122.3 0.055327 +124.1 0.031616 +137.2 0.134366 +138.3 0.071135 +139.4 0.023712 +150.3 0.047423 +152.1 0.071135 +153.3 0.031616 +164.1 0.403098 +165 0.071135 +169.4 0.055327 +180.1 0.063231 +193 0.047423 +212.3 0.047423 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.88189599998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 228 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +43 0.173244 +45.1 0.169394 +53 0.019249 +57.2 0.107796 +60.1 0.042348 +67 0.026949 +69 0.854668 +71 0.700674 +73 1.697786 +73.9 0.138595 +74.3 0.026949 +80.8 0.508181 +83.4 0.019249 +84 0.107796 +84.5 0.061598 +87 0.184793 +91 0.030799 +94.2 0.358037 +95.1 1.663138 +97 0.01155 +99 1.289702 +105.1 0.119346 +107.1 0.050048 +109.4 0.057748 +110.2 0.092397 +111.4 0.092397 +112.2 100 +113.8 0.0077 +116.9 1.451396 +121 0.076997 +121.2 0.030799 +123.3 0.034649 +124 0.015399 +124.9 0.038499 +127.2 0.023099 +128.8 0.0077 +129.9 0.015399 +133.1 0.034649 +137.4 0.134745 +146.2 0.019249 +150.1 0.038499 +151.1 0.023099 +155 0.046198 +164.2 0.146295 +165 0.050048 +168.3 0.019249 +183.1 0.026949 +183.3 0.015399 +193.5 0.238691 +194.3 0.023099 +210.1 0.023099 +212 0.057748 +228.4 0.046198 + +# SampleName = 2-Deoxystreptamine +# InChI = InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6- +# InChIKey = DTFAJAKTSMLKAT-JDCCYXBGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000010001000011100010100000010000001100000000010001100010100000100110010101110011111010111000000000000000000000000000 +40.6 0.010747 +54 0.010747 +55.3 0.102096 +59.2 0.236432 +60.6 0.005373 +62.8 0.01612 +67.1 0.048361 +70.5 0.024181 +71.2 0.00806 +72.8 0.448684 +77 0.102096 +81.1 0.161204 +84.1 0.010747 +85.1 0.042988 +89.1 0.021494 +90.7 0.053735 +91 0.099409 +99 0.349275 +101.5 0.018807 +103.2 0.024181 +103.8 0.013434 +104.3 0.026867 +107.1 0.029554 +109.4 0.045674 +110.2 0.034927 +113.2 0.15583 +114 0.239119 +117.9 0.069855 +127.1 0.5669 +128.3 0.343901 +131.2 0.067168 +144.8 0.102096 +146.1 100 +163.2 6.33799 +164.4 0.037614 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989600004275 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +45.2 1.325758 +57.3 2.083333 +59 3.977273 +65.2 4.166667 +68.9 1.041667 +70.7 2.462121 +73.2 5.018939 +80.6 0.757576 +81.2 1.041667 +81.7 0.284091 +92.1 100 +93 26.231061 +94.2 5.208333 +95.1 0.852273 +108.2 79.261364 +109.2 11.55303 +110.1 18.939394 +117.3 1.609848 +121.3 1.325758 +134.1 0.378788 +135 27.935606 +136 2.083333 +136.7 0.852273 +148.7 0.473485 +152.3 64.583333 +153.1 2.746212 +156.8 1.041667 +157.1 1.420455 +158 10.32197 +162.7 0.662879 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.18784399999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 114 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +21.7 0.009536 +36.1 0.069135 +44.1 0.035759 +49.2 0.014304 +50 5.126708 +60.1 0.004768 +61.1 0.036951 +64.3 0.345674 +65.9 0.675853 +68.4 0.007152 +72 0.035759 +75 0.016688 +78.1 1.11927 +78.8 0.00596 +79.9 0.009536 +82.1 0.088207 +86.1 1.567454 +96.4 0.015496 +96.9 0.241972 +104.2 0.015496 +113.1 0.013112 +114 100 +130.8 0.015496 +183.2 0.015496 +229.8 0.009536 +521 0.008344 + +# SampleName = 2-Deoxystreptamine +# InChI = InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6- +# InChIKey = DTFAJAKTSMLKAT-JDCCYXBGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000010001000011100010100000010000001100000000010001100010100000100110010101110011111010111000000000000000000000000000 +30.3 2.016383 +51 1.134216 +55.1 1.071204 +56.2 0.31506 +57.3 0.63012 +60.4 0.378072 +64.9 1.008192 +67 0.567108 +68.1 2.331443 +71.9 0.252048 +75.1 25.708885 +76.9 71.959672 +80 0.567108 +82.3 0.882168 +89.9 0.567108 +91 21.045999 +95.2 3.024575 +100.4 0.756144 +101.2 100 +102 16.572149 +105.3 0.378072 +111.1 0.252048 +117 1.008192 +117.5 0.567108 +119.1 7.057341 +127.1 2.583491 +128.1 81.15942 +129.2 0.693132 +146 1.764335 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989600004275 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +43.1 3.481625 +55.2 0.773694 +57.2 2.12766 +59.2 4.061896 +65.2 33.268859 +66.1 4.255319 +67.2 1.740812 +69.2 2.514507 +71.1 1.353965 +72.9 5.415861 +74.1 0.580271 +80.1 9.864603 +81.3 2.901354 +82.1 2.12766 +92.1 100 +93 29.787234 +94.2 7.156673 +106.7 1.160542 +108 58.220503 +109.4 8.897485 +110.3 31.334623 +112.1 0.967118 +135 54.158607 +152.3 19.729207 +153.1 3.675048 +158.2 1.160542 + +# SampleName = 5'-Deoxy-5'-Methylthioadenosine +# InChI = InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +# InChIKey = WUUGFSXJNOTRMR-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.83633999998165 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111111011110010001000010100101001110011100011101011100111010101111011111111111000000000000000000000000000 +67.9 0.064255 +82 0.220665 +86.3 0.023673 +97.2 0.012682 +99.9 0.111601 +103.8 0.017755 +114.4 0.003382 +117.8 0.043964 +121 0.012682 +127.9 0.004227 +136.1 7.589682 +145.1 0.089619 +146 0.113291 +147.4 0.006764 +148.9 0.002536 +151.4 0.007609 +152.4 0.016909 +158 0.004227 +161.8 0.004227 +163.2 0.693276 +166.4 0.003382 +168.5 0.017755 +178 0.007609 +180.1 0.0465 +181.4 0.013527 +190.5 0.010991 +202.3 0.017755 +206.1 0.0279 +207.5 0.047346 +209.4 0.010991 +212.3 0.007609 +215.9 0.006764 +217.5 0.030437 +217.8 0.003382 +220.8 0.005073 +222.6 0.001691 +234.4 0.090464 +237.8 0.010991 +238.3 0.021982 +239.6 0.026209 +243.9 0.005918 +245.1 0.007609 +249.2 0.011836 +253.3 0.004227 +254.1 0.005918 +262.1 0.005918 +266.2 0.0279 +281.6 0.154719 +298.5 100 +316.3 0.010146 +514.6 0.004227 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -181.3367480000352 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +113.3 1.203293 +130.3 9.373021 +147.8 0.759975 +379.2 0.886637 +397.4 100 +415.7 20.075997 +544.8 95.440152 + +# SampleName = 2-Deoxystreptamine +# InChI = InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6- +# InChIKey = DTFAJAKTSMLKAT-JDCCYXBGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000010001000011100010100000010000001100000000010001100010100000100110010101110011111010111000000000000000000000000000 +41.1 0.105185 +55.1 0.070123 +60.1 0.039444 +66.9 0.105185 +67.9 0.214752 +71.8 0.026296 +72.3 0.017531 +81 0.188456 +82.1 0.070123 +83.2 0.026296 +84.1 0.499627 +84.8 0.232283 +86 0.070123 +88.3 0.026296 +89.8 0.017531 +90.4 0.013148 +91.8 0.052592 +98.6 0.017531 +100.2 0.04821 +102 1.253451 +103.7 0.070123 +106.3 0.030679 +109.1 0.092037 +110 0.788885 +114.5 0.381295 +121.8 0.052592 +127 0.083271 +128.1 5.044484 +130.3 0.043827 +132.4 0.052592 +144.8 0.061358 +146.1 100 +163.4 2.230793 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 +# InChIKey = OLXZPDWKRNYJJZ-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527599995452 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +54 2.518936 +57.2 0.334684 +71.1 3.399683 +72.2 11.044566 +73.5 0.052845 +77.7 0.334684 +80.2 0.193764 +82.4 0.088075 +87 0.07046 +90.3 2.096178 +100 7.02836 +101.2 1.514885 +104.6 0.10569 +106 0.052845 +108.3 0.546063 +109.4 0.140919 +111.1 0.140919 +112.3 0.10569 +113.3 24.255769 +116.4 0.140919 +117.3 0.352299 +118.2 0.211379 +121.3 0.334684 +122.3 4.192355 +123.2 38.400564 +125.9 0.176149 +129 0.123305 +129.9 0.052845 +131.2 0.140919 +135.1 0.123305 +136.2 37.819271 +137.4 0.07046 +139.4 0.052845 +140.9 0.123305 +143.8 0.228994 +146.3 0.07046 +148.2 0.10569 +152.5 0.669368 +153.1 1.638189 +159.7 0.07046 +162.1 0.123305 +166.3 1.092126 +171.1 0.334684 +175.2 10.991721 +177.1 0.10569 +178 0.07046 +179 0.07046 +180.1 0.211379 +184.1 2.378017 +185.5 0.052845 +188 0.123305 +192.2 5.302096 +198.2 0.246609 +199.2 0.387529 +202.6 0.211379 +203.1 0.634138 +206.9 0.123305 +207.4 0.123305 +216.3 0.07046 +217.6 7.592038 +220.2 1.46204 +224.2 0.088075 +234.3 1.726264 +235.2 59.098115 +252.3 100 + +# SampleName = 5'-Deoxy-5'-Methylthioadenosine +# InChI = InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +# InChIKey = WUUGFSXJNOTRMR-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.83633999998165 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111111011110010001000010100101001110011100011101011100111010101111011111111111000000000000000000000000000 +41.2 0.097311 +43 0.035851 +44.9 0.035851 +46.9 0.081946 +48.9 0.235595 +55.2 0.307298 +57.2 0.537772 +61 16.891165 +68.9 1.78233 +70.9 0.302177 +72.3 0.051216 +72.8 0.102433 +75.1 12.317542 +77.3 0.071703 +81.9 0.03073 +85 0.107554 +86.9 0.189501 +89.2 0.035851 +90.9 0.107554 +92.3 0.163892 +94.2 2.765685 +96 0.020487 +97.2 1.84379 +99 0.040973 +103.2 0.450704 +109.4 0.53265 +119.2 8.394366 +127 0.040973 +134.5 0.107554 +136.1 100 +137.1 0.619718 +148 0.03073 +182.3 0.040973 + +# SampleName = 5'-Deoxy-5'-Methylthioadenosine +# InChI = InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +# InChIKey = WUUGFSXJNOTRMR-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.83633999998165 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111111011110010001000010100101001110011100011101011100111010101111011111111111000000000000000000000000000 +49 0.016084 +50.1 0.07238 +57.1 0.037913 +61 3.056031 +62.9 0.018382 +67.9 0.008042 +69.2 0.303305 +70.8 0.050551 +71.9 0.012638 +72.3 0.018382 +75.2 1.910594 +77 0.013787 +79.1 0.016084 +82.9 0.004596 +84.8 0.019531 +87 0.114888 +88.9 0.029871 +90.1 0.008042 +90.8 0.018382 +91.3 0.004596 +93.8 0.018382 +97.1 2.536736 +98.8 0.018382 +101.4 0.02068 +103 1.032847 +104.8 0.008042 +107 0.121782 +109.3 0.005744 +111.1 0.042509 +115 0.159695 +117.5 0.048253 +118.5 0.017233 +119.1 0.142462 +123.4 0.008042 +125.9 0.003447 +127.1 0.06204 +128.9 0.012638 +134.1 0.008042 +135.1 0.03102 +136.1 100 +144.6 0.056295 +145.2 1.457934 +146 0.076975 +148.8 0.014935 +150.1 0.024127 +151 0.036764 +152.1 0.016084 +154 0.005744 +160.1 0.002298 +162.2 0.022978 +163.4 0.530784 +174 0.003447 +175.5 0.005744 +178.2 0.027573 +182.1 0.064337 +190.2 0.01034 +199 0.006893 +202.6 0.005744 +207.2 0.004596 +217.3 0.005744 +234.4 0.006893 +238.1 0.052849 +249.1 0.003447 +280.1 0.009191 +298.5 0.109144 + +# SampleName = Castanospermine +# InChI = InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 +# InChIKey = JDVVGAQPNNXQDW-TVNFTVLESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.38395999999284 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000010110011100011110110011000001100000100110001111011000011110010011101011011111010111000000000000000000000000000 +40.7 8 +43.8 30.666667 +45 6.666667 +55.1 14.666667 +56 8 +57.3 28 +58.1 17.333333 +65.1 4 +67 42.666667 +67.9 32 +69.2 68 +69.9 30.666667 +71.1 40 +72.1 36 +72.3 5.333333 +80.2 42.666667 +80.9 37.333333 +81.6 10.666667 +82.4 13.333333 +84.3 48 +84.8 9.333333 +85.9 46.666667 +87.2 6.666667 +93 5.333333 +94 13.333333 +95.2 29.333333 +97.7 8 +98 18.666667 +100.3 17.333333 +105.7 9.333333 +106.3 6.666667 +108.1 13.333333 +112.4 100 +117.9 8 +136.1 32 +153.3 10.666667 +157.4 8 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -262.0225240000309 +# MSLevel = MS2 +# IonizedPrecursorMass = 446 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +71.9 7.777778 +84.1 10 +86 6.666667 +92.6 8.888889 +96.7 7.777778 +99.2 5.555556 +102 68.888889 +112 2.222222 +124.8 25.555556 +125.4 4.444444 +127.9 22.222222 +139.9 11.111111 +143.3 27.777778 +158.1 6.666667 +161.2 14.444444 +200.7 4.444444 +217.2 13.333333 +217.5 6.666667 +232.3 4.444444 +287.3 100 +446.4 18.888889 + +# SampleName = Desthiobiotin +# InChI = InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15) +# InChIKey = AUTOLBMXDDTRRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -139.01843599998642 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000001011100010000001100001000000010101011100011111111001111011000010100110011101100111111110011000000000000000000000000000 +50.8 0.034254 +58.3 0.020552 +76.1 100 +77.8 0.054806 +79 0.041104 +83 0.034254 +99.1 0.034254 +104.9 1.185175 +106.6 0.082209 +110.1 0.034254 +114.8 0.047955 +120.8 0.068507 +123.1 1.692129 +126.8 0.082209 +127.4 0.013701 +136.7 0.034254 +139 0.041104 +140.1 0.150716 +142.1 0.061657 +150.3 0.082209 +151 0.171268 +154.3 0.047955 +155.2 0.089059 +156.7 0.041104 +161.8 0.034254 +165.2 0.616565 +168.9 0.054806 +179.2 0.130164 +180.2 0.061657 +182.9 0.349387 +197.4 1.698979 +198.4 20.723436 +200.9 0.027403 +215.1 14.372816 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -262.0225240000309 +# MSLevel = MS2 +# IonizedPrecursorMass = 446 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +58.5 20 +58.7 100 +69.5 6.666667 +72.1 68.888889 +72.5 15.555556 +75.1 11.111111 +84.2 48.888889 +96.8 37.777778 +102.3 40 +107.7 8.888889 +125.6 15.555556 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -262.0225240000309 +# MSLevel = MS2 +# IonizedPrecursorMass = 446 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +58.3 12 +59.2 54 +71.8 54 +72.7 16 +74.7 8 +82 10 +84.2 22 +85.9 16 +96.8 16 +101.9 100 +106.8 6 +108.3 10 +216.8 12 +287 6 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.09268999998494 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +59.1 0.393501 +71.1 0.063468 +77.9 0.050774 +79 100 +92.7 0.330033 +97 80.616908 +118.5 0.025387 +127.2 0.215791 +144.9 0.101549 +260.8 0.342727 + +# SampleName = 4-Sulfobenzoate +# InChI = InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12) +# InChIKey = HWAQOZGATRIYQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 13.681707999978698 +# MSLevel = MS2 +# IonizedPrecursorMass = 201 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000001000100000100000000001101000110000100110001010101000100101001111000000000000000000000000000 +58.9 0.446144 +65.1 0.382409 +77.3 1.147228 +79.3 0.956023 +80.2 33.142129 +93.1 100 +96.7 0.12747 +136.6 0.509879 +156.8 5.162524 +200.8 0.828553 + +# SampleName = 5,6-Dimethylbenzimidazol +# InChI = InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +# InChIKey = LJUQGASMPRMWIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000100000001110010000000000010000101000111100001000111101000000000000000000000000000 +49.8 0.063542 +51.3 0.024439 +54.8 0.019551 +61.1 0.073317 +62.2 0.087981 +69.6 0.019551 +79 0.029327 +83 1.485899 +84.2 0.767388 +87.8 0.009776 +100.6 0.024439 +111.3 0.024439 +112.4 0.039103 +115.1 0.190625 +129.1 0.131971 +130 38.388973 +132.1 0.102644 +145.5 0.048878 +147 100 +148 0.063542 +164.9 0.019551 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -23.959952000041085 +# MSLevel = MS2 +# IonizedPrecursorMass = 296 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +57.2 5.422446 +68.8 1.071879 +73.8 0.819672 +84.8 0.126103 +86.5 0.504414 +88.9 0.37831 +89.4 0.252207 +95.9 1.576293 +97.8 0.252207 +102.8 0.37831 +109.2 1.513241 +117.4 0.441362 +121 0.252207 +125.9 0.37831 +126.4 0.630517 +131.2 1.197982 +133.9 0.504414 +135.2 0.567465 +145.9 0.252207 +147.5 0.504414 +148.9 79.697352 +162 0.315259 +163.3 0.630517 +164 1.639344 +170.3 5.296343 +179.9 1.008827 +181 1.261034 +192 1.324086 +199.3 0.441362 +201.9 0.126103 +214.1 38.083228 +215.2 100 +233.4 0.189155 +247.5 0.315259 +250.2 3.72005 + +# SampleName = Dihydrosphingosine +# InChI = InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +# InChIKey = OTKJDMGTUTTYMP-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -305.35548799997514 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011100010000000010001101101110100010001011011000001100000001100111011111110010000000000000000000000000000 +57.1 0.913377 +60.1 4.596346 +67.1 0.206246 +68.2 0.766058 +69.3 0.412493 +71.1 4.449028 +73.3 0.088391 +77.9 0.23571 +81.3 2.887448 +83.3 2.592811 +85.1 2.091927 +86 1.767826 +86.5 0.117855 +89 0.206246 +95 6.570418 +97 3.653506 +98.6 0.441956 +104.8 0.147319 +108.9 5.362404 +111.5 4.242781 +123.1 3.329405 +125 0.530348 +127.2 0.795522 +129 0.677666 +133.9 0.176783 +136.2 0.176783 +137 1.591043 +140.7 0.530348 +145.2 0.559811 +154.3 0.559811 +159.2 1.17855 +165.1 0.441956 +170.9 0.058928 +179.3 0.294638 +186.8 0.117855 +193 0.324101 +199.3 0.500884 +209.5 0.117855 +217.4 0.206246 +226.2 0.23571 +229.4 0.117855 +240.6 2.416028 +249.7 0.677666 +254.7 3.535651 +266.5 6.806128 +267.4 1.060695 +284.6 100 +285.4 0.94284 +302.7 78.815557 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -38.09268999998494 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +45.2 0.015063 +59 0.015063 +78.9 0.060252 +93.1 0.143097 +97 0.100419 +115 0.010042 +131.6 0.005021 +141 0.097909 +152.8 0.025105 +171.2 0.090377 +179 0.05272 +199.3 0.025105 +200.9 0.153139 +202.8 0.007531 +217.1 0.007531 +228.8 0.010042 +231.2 0.015063 +242.8 0.030126 +243.8 0.012552 +261.1 100 + +# SampleName = Desthiobiotin +# InChI = InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 +# InChIKey = AUTOLBMXDDTRRT-JGVFFNPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -139.01843599998642 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000001011100010000001100001000000010101011100011111111001111011000010100110011101100111111110011000000000000000000000000000 +41.2 1.705757 +43.1 1.918977 +43.8 0.533049 +55.1 5.65032 +57 1.812367 +58.1 79.530917 +59.1 100 +60.2 1.172708 +67.2 2.771855 +67.4 0.319829 +68.9 3.624733 +69.8 0.959488 +71.3 0.533049 +76.1 68.017058 +77 0.639659 +79.1 1.812367 +80.2 2.345416 +81.2 1.172708 +82 2.985075 +93.2 0.959488 +95 1.279318 +95.3 0.639659 +97.9 8.635394 +108.4 0.533049 +123.4 0.746269 +127.4 0.533049 +140.2 3.091684 + +# SampleName = 4-Sulfobenzoate +# InChI = InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12) +# InChIKey = HWAQOZGATRIYQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 13.681707999978698 +# MSLevel = MS2 +# IonizedPrecursorMass = 201 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000001000100000100000000001101000110000100110001010101000100101001111000000000000000000000000000 +59.4 0.143855 +96.9 0.184957 +119.4 0.123305 +140.4 0.123305 +148.9 0.184957 +156.7 0.102754 +168 0.061652 +182.7 0.226058 +201.2 100 + +# SampleName = 5'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = XGYIMTFOTBMPFP-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527600001136 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010110011100010010011110010001000010100001001110011100010101010100111010101110001111111111000000000000000000000000000 +53.9 0.405942 +57 0.193745 +71.2 1.61454 +71.8 1.743703 +77.8 0.101485 +79.9 0.036904 +90 0.34136 +90.9 0.092259 +93.7 0.092259 +100 1.180921 +101 0.710398 +104.9 0.119937 +105.4 0.04613 +108.4 0.230649 +110.8 0.036904 +113.1 10.775902 +113.8 0.618138 +116.1 0.064582 +118.1 0.369038 +121 0.101485 +122.4 1.236276 +123.2 19.872682 +131 13.894271 +134.9 0.036904 +136.2 17.575422 +141.2 0.083033 +143.8 0.083033 +144.4 0.092259 +152.3 0.230649 +152.7 0.036904 +156.9 0.055356 +161.4 0.119937 +166 0.092259 +175.1 0.175293 +176.6 0.036904 +180.5 0.055356 +184.4 0.04613 +185.5 0.129163 +189.4 0.110711 +192.2 0.479749 +199 0.110711 +202.4 0.202971 +203.2 0.396716 +207.5 0.119937 +215.9 0.04613 +217.5 1.845189 +220.4 1.060983 +234.2 0.378264 +235.2 23.85829 +252.3 100 + +# SampleName = (2R,3S)-2,3-Dimethylmalate +# InChI = InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1 +# InChIKey = WTIIULQJLZEHGZ-AWFVSMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.09942000000024 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000010000000000000000000000100000000001001000010000100110000010010010100101100010000000000000000000000000000 +60.1 0.536913 +60.9 0.939597 +70.9 2.147651 +72.8 0.939597 +77.7 0.671141 +80.8 0.939597 +83.1 0.536913 +85.2 0.536913 +89.1 3.892617 +89.4 0.805369 +99.1 3.087248 +99.8 0.805369 +100.7 2.416107 +102.9 80.268456 +104.4 0.671141 +107.1 5.637584 +110.3 0.536913 +113.2 7.919463 +114.2 1.610738 +121.5 0.402685 +126.9 1.744966 +131 97.852349 +144.8 2.95302 +146 47.919463 +148.8 0.536913 +163.2 100 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.35815600003662 +# MSLevel = MS2 +# IonizedPrecursorMass = 355 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +130.2 7.365793 +138.9 0.873908 +147.3 8.614232 +163.3 100 +173.3 0.873908 +175.1 1.622971 +180.8 0.873908 +197 0.62422 +209 3.370787 +217.1 2.372035 +226.2 18.601748 +227 0.749064 +234.5 0.62422 +245.6 1.622971 +259.2 1.123596 +267.3 0.749064 +293 2.122347 +300.3 0.249688 +311.5 1.498127 +323.3 1.248439 +336.8 0.62422 +338.7 26.966292 +355.6 72.034956 + +# SampleName = Sedoheptulose 7-phosphate +# InChI = InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16) +# InChIKey = JDTUMPKOJBQPKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -33.00730999995949 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +58.3 0.658979 +59.2 12.520593 +72.8 0.988468 +78.8 44.31631 +85.1 0.988468 +92.5 0.494234 +97.2 100 +100.9 1.317957 +114.6 0.823723 +120 2.965404 +123.9 2.965404 +124.9 1.317957 +138.8 6.589786 +195.5 0.823723 +197.6 2.306425 +210 15.815486 +212.1 1.647446 + +# SampleName = Cystathionine +# InChI = InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +# InChIKey = ILRYLPWNYFXEMH-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -74.70392799996262 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +56.2 4.900459 +57.3 1.684533 +60.9 0.918836 +65.1 8.575804 +72.9 0.918836 +73.3 1.225115 +76.8 1.684533 +81.3 1.378254 +88.2 100 +89.9 1.071975 +91.4 0.918836 +93.1 15.160796 +95.4 0.765697 +101.1 1.378254 +101.8 1.071975 +104.3 0.459418 +105.6 1.225115 +111.3 1.990812 +116.1 0.612557 +118 1.225115 +120 1.837672 +121 33.690658 +134.3 3.522205 +149 81.470138 +165 1.378254 +166.8 0.459418 +179 1.531394 +191.3 3.062787 +193.1 0.918836 +194 0.459418 +195 0.306279 +224.9 0.459418 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -288.595751999992 +# MSLevel = MS2 +# IonizedPrecursorMass = 584 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +245.4 2.131783 +342.5 2.51938 +350.1 7.945736 +360.7 3.682171 +370.7 0.775194 +378.2 4.651163 +405.4 0.581395 +422.3 0.775194 +467.6 4.069767 +495.6 2.325581 +525.3 0.581395 +548.2 1.356589 +567.2 1.356589 +584.6 100 +707.9 0.387597 + +# SampleName = Betonicine +# InChI = InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 +# InChIKey = MUNWAHDYFVYIKH-RITPCOANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599999085 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000011000000010110000001011100100010001001100110000111001101001000011100010010111011111111110011000000000000000000000000000 +38.7 4.347826 +40.8 13.043478 +43 40.57971 +45.2 13.043478 +55 100 +57.2 13.043478 +58.1 46.376812 +66.4 13.043478 +69 30.434783 +70.2 13.043478 +70.9 34.782609 +72.8 15.942029 +78.9 15.942029 +83 18.84058 +87.6 5.797101 +88.3 24.637681 +91 10.144928 +97.2 5.797101 +100.4 14.492754 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -186.4221280000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 528 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +129.9 4.291845 +241.3 11.587983 +294.4 45.064378 +304.7 2.145923 +312.3 3.433476 +316.5 1.287554 +321.2 12.875536 +363.2 8.154506 +363.7 8.154506 +376.2 1.287554 +381.4 100 +395.9 3.433476 +399.2 54.077253 +455.8 0.858369 +465.5 3.004292 +492.3 1.287554 +522.5 2.575107 +528.2 59.656652 + +# SampleName = 2,4-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 +# InChIKey = CZZZABOKJQXEBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +40.8 0.411015 +45 1.191944 +46.1 0.452117 +51.1 0.328812 +65 1.109741 +65.9 0.287711 +69.4 0.53432 +72.4 0.123305 +77.1 70.2836 +79 74.352651 +79.8 0.575421 +84.4 0.328812 +88.9 0.246609 +89.8 0.246609 +91.3 0.246609 +93.2 1.027538 +94.6 0.698726 +95 6.083025 +102.1 0.493218 +102.9 42.827785 +104.3 0.780929 +105 53.267571 +106 44.718455 +107.1 100 +119 0.123305 +120 0.986436 +122.2 7.02836 + +# SampleName = Betonicine +# InChI = InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 +# InChIKey = MUNWAHDYFVYIKH-RITPCOANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599999085 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000011000000010110000001011100100010001001100110000111001101001000011100010010111011111111110011000000000000000000000000000 +49.8 0.842302 +64.2 0.280767 +68.1 0.467946 +68.5 0.327562 +71.2 0.701919 +73 0.374357 +75.9 1.263453 +78.2 21.80627 +80.7 0.327562 +82.9 2.339729 +86.8 0.327562 +87.5 0.140384 +97 1.497426 +98.1 5.240992 +98.9 0.982686 +100.2 4.211511 +107.2 1.871783 +110.1 0.327562 +111.2 1.310248 +114 1.216659 +115.2 0.374357 +124.2 0.608329 +125 14.131961 +142.3 2.199345 +143.1 100 +160.1 48.385587 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 125.53485200004388 +# MSLevel = MS2 +# IonizedPrecursorMass = 434 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +107.2 17.699115 +114.3 4.424779 +132.3 2.654867 +133.8 24.778761 +220 31.858407 +234.1 27.433628 +244.6 7.079646 +248 6.19469 +260.2 15.929204 +261.2 100 +272.6 13.274336 +288.9 6.19469 +289.4 9.734513 +290 21.238938 +370.8 4.424779 +375 8.849558 +387.7 8.849558 +388.2 19.469027 + +# SampleName = Pyridoxamine +# InChI = InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 +# InChIKey = NHZMQXZHNVQTQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.60162400000581 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000101000001100010110100000001100110000000110001101010000011100111000101111011111111111000000000000000000000000000 +41.3 0.366748 +45 1.344743 +59.2 4.156479 +72.7 0.611247 +77.1 0.366748 +78.7 0.366748 +79.2 0.611247 +79.9 2.322738 +81 0.305623 +83.2 1.100244 +85.4 4.767726 +92.1 4.828851 +92.4 1.100244 +93.4 0.672372 +93.9 1.344743 +96 0.305623 +103.9 0.366748 +105.8 0.488998 +107.3 8.98533 +108 61.552567 +109.8 0.550122 +119.1 0.672372 +120.4 2.750611 +121.1 100 +122.2 60.757946 +131.8 0.611247 +132.7 3.239609 +133.9 0.183374 +135.1 17.420538 +136.2 0.91687 +137.3 21.271394 +138.2 11.552567 +147.2 18.887531 +148.3 0.611247 +148.9 2.261614 +150.2 14.425428 +150.7 2.017115 +165.2 1.03912 +167.2 5.867971 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.88189599998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 228 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +56.9 0.025051 +60 0.044535 +69.2 0.036184 +71.2 0.130821 +72.9 0.292259 +74 0.08907 +75.2 0.016701 +80.9 0.11412 +83.1 0.013917 +84.3 0.025051 +87.3 0.066802 +94.1 0.027834 +95 0.128037 +96.8 0.019484 +99.1 0.709773 +104.1 0.013917 +104.9 0.086286 +105.4 0.011134 +109.4 0.064019 +111.4 0.041751 +112.2 100 +113.9 0.011134 +117 3.217636 +119.4 0.016701 +120.2 0.027834 +122.9 0.022267 +133.3 0.019484 +135.2 0.030618 +137.4 0.022267 +141.3 0.013917 +146.1 0.217107 +149 0.019484 +149.9 0.005567 +152.2 0.038968 +154.4 0.011134 +164.1 0.033401 +169.3 0.027834 +174.5 0.013917 +175.1 0.030618 +193.2 0.239374 +194.4 0.027834 +210.2 0.570601 +211.3 0.342361 +212.4 0.122471 +228.4 0.153088 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +65.1 0.571973 +65.9 0.285987 +76.9 12.678742 +78.4 2.287893 +79.3 6.196378 +92.3 0.714967 +94.9 0.905624 +104.3 0.476644 +106.1 100 +107 12.964728 + +# SampleName = Carbachol +# InChI = InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1 +# InChIKey = VPJXQGSRWJZDOB-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -120.08014009072099 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000010000001000000000000100000100000000000000000000000010001000000110001101010000100000100111100111110011001000011000001101100001110101011111110010000000000000000000000000000 +50.9 0.006403 +55 0.017381 +60.1 1.53134 +64.9 0.015551 +68.5 0.002744 +73.3 0.004574 +75.7 0.005489 +79.1 0.008233 +80.6 0.014636 +83.1 0.590947 +85.3 0.008233 +86 0.064949 +86.7 0.004574 +88.1 10.098247 +89.3 0.010063 +97.2 0.009148 +101 0.023784 +112 0.004574 +113 0.007318 +115.2 0.168319 +129.8 0.079586 +130.5 0.007318 +147.2 100 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +39.2 1.74351 +41.1 2.557148 +42.8 0.464936 +44.3 0.154979 +50.9 1.317319 +53.1 0.619915 +55.3 0.387447 +62.9 5.695467 +65.1 100 +74.9 0.348702 +77 2.557148 +79.1 1.666021 +89.4 0.852383 +91 69.275475 +94.2 0.813638 +107.4 0.464936 +109.2 0.193723 +119.3 0.697404 + +# SampleName = Castanospermine +# InChI = InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 +# InChIKey = JDVVGAQPNNXQDW-TVNFTVLESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.38395999999284 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000010110011100011110110011000001100000100110001111011000011110010011101011011111010111000000000000000000000000000 +40.8 11.538462 +42.3 26.923077 +43.9 46.153846 +54.8 19.230769 +57 34.615385 +57.9 26.923077 +67.1 88.461538 +68.1 46.153846 +70.2 46.153846 +75.5 34.615385 +78.6 53.846154 +80 57.692308 +81.2 23.076923 +83.9 100 +86 38.461538 +86.5 11.538462 +99.7 19.230769 +112.2 50 + +# SampleName = CARBAZOLE +# InChI = InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H +# InChIKey = UJOBWOGCFQCDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.7752879999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001100101100001000011101000000000000000000000000000 +50.1 10.961288 +64 1.39191 +68.1 2.30535 +73.3 0.565463 +74.9 0.217486 +76.2 2.566333 +77.9 5.828621 +82.3 5.872118 +83.3 0.434972 +86.8 0.086994 +89.2 3.784254 +90.3 0.347977 +92.4 0.086994 +95.1 0.130492 +96.1 0.478469 +100.1 0.739452 +101.2 0.260983 +104.3 1.043932 +105.4 0.260983 +108.3 3.479774 +109.4 2.60983 +110.5 0.173989 +115 0.521966 +118.2 0.391475 +119.1 2.60983 +123.3 1.261418 +132 3.871248 +133.1 4.132231 +135.9 10.047847 +150.2 25.054371 +151.2 100 +168.2 38.277512 + +# SampleName = CARBAZOLE +# InChI = InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H +# InChIKey = UJOBWOGCFQCDNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.7752879999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001100101100001000011101000000000000000000000000000 +44.9 100 +61 60.869565 +65 52.173913 +68.9 8.695652 +76.9 52.173913 +78.7 34.782609 +91.9 47.826087 +106.8 17.391304 +109.2 30.434783 +136 30.434783 +138.7 39.130435 +166.3 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +45 0.510204 +45.3 0.127551 +54.9 0.085034 +60 0.552721 +77.1 1.615646 +78 0.637755 +78.8 0.935374 +92.3 0.212585 +93.1 0.297619 +104.2 0.170068 +105.5 1.360544 +106.1 100 +107.1 94.090136 +120.2 0.297619 +122.2 2.168367 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 125.53485200004388 +# MSLevel = MS2 +# IonizedPrecursorMass = 434 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +81.1 1.683502 +146.3 4.713805 +173.4 1.346801 +187.3 1.010101 +205 1.346801 +261.3 0.673401 +262.9 1.346801 +284.1 3.030303 +290.3 17.845118 +301.4 4.377104 +302.5 16.498316 +375 7.407407 +388.1 91.582492 +417.3 39.057239 +434.3 100 + +# SampleName = Canavanine +# InChI = InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 +# InChIKey = FSBIGDSBMBYOPN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.21624400001383 +# MSLevel = MS2 +# IonizedPrecursorMass = 177 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000001100000000000000000100000000001000000000000001010000011000001000001100110100001010100101100000110011101000011000001100100011100101111111010010000000000000000000000000000 +55.3 0.024372 +59.3 0.018279 +62.7 0.048745 +70.9 0.054838 +72.2 0.073117 +73 0.060931 +73.3 0.042652 +76.1 1.041921 +80.8 0.109676 +83.2 0.048745 +87.3 0.036559 +91.5 0.030466 +99 0.042652 +100 0.042652 +101.7 0.085303 +102.3 0.109676 +105 0.341214 +113.2 0.054838 +114.2 0.225445 +116.8 0.115769 +118 0.798196 +118.5 0.060931 +120.1 0.07921 +127.2 0.164514 +131.1 0.487448 +135.3 0.054838 +145.1 0.091397 +159.1 1.553741 +160.1 7.774799 +177.3 100 +195.7 0.024372 + +# SampleName = Carbachol +# InChI = InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1 +# InChIKey = VPJXQGSRWJZDOB-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -120.08014009072099 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000001000000000000100000100000000000000000000000010001000000110001101010000100000100111100111110011001000011000001101100001110101011111110010000000000000000000000000000 +41.8 0.3245 +44 59.762034 +45 100 +56.3 4.651163 +58.1 21.471065 +59.2 1.568415 +60.1 22.985398 +62.3 0.811249 +70 0.865333 +71.1 7.73391 +86.4 0.432666 +88.2 44.943213 + +# SampleName = Desthiobiotin +# InChI = InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 +# InChIKey = AUTOLBMXDDTRRT-JGVFFNPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -139.01843599998642 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000001011100010000001100001000000010101011100011111111001111011000010100110011101100111111110011000000000000000000000000000 +43 0.483917 +55.1 1.252491 +56.3 0.142328 +57.2 0.341588 +58.1 20.18218 +59.1 43.723313 +66.9 0.569314 +67.7 0.284657 +68.7 0.341588 +69.2 1.508682 +71 0.341588 +71.8 0.341588 +75.2 0.170794 +76 100 +77.8 0.19926 +79.3 0.626245 +80.2 1.167094 +81.2 0.768574 +82.1 1.110162 +82.9 1.793339 +84.4 0.170794 +86 0.512383 +90.9 0.683177 +93.2 0.711642 +95 0.79704 +95.2 0.740108 +96 0.341588 +97.3 0.711642 +98.1 3.899801 +105.3 0.19926 +108.1 0.227726 +109.3 0.455451 +110.1 0.313123 +114.7 0.113863 +117.4 0.085397 +119 0.19926 +122.3 0.256191 +123.2 1.053231 +128.9 0.056931 +140.1 2.931967 +179.4 0.227726 +198.4 1.394819 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -258.39368799995555 +# MSLevel = MS2 +# IonizedPrecursorMass = 580 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +96.7 0.917431 +152 4.892966 +197 2.446483 +214.4 0.917431 +250 0.917431 +259.1 3.058104 +261.3 2.752294 +318.3 1.529052 +401.3 2.446483 +418.5 1.834862 +447.8 2.446483 +463 1.223242 +518.1 0.917431 +542.2 1.834862 +580.5 100 + +# SampleName = Cystathionine +# InChI = InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +# InChIKey = ILRYLPWNYFXEMH-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -74.70392799996262 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +55.2 0.224215 +56.3 3.811659 +57 1.943199 +66.9 0.672646 +68.9 0.822123 +69.4 0.373692 +70.2 0.298954 +71.2 0.597907 +74.1 0.597907 +78.6 0.149477 +81.1 0.896861 +88.1 59.118087 +89.1 0.672646 +93.3 2.017937 +95 0.523169 +97.1 0.523169 +100.9 0.822123 +102.2 1.494768 +104.9 0.597907 +106.9 0.971599 +117.8 1.494768 +119 0.971599 +121.1 7.99701 +123.2 0.44843 +134 23.09417 +136.7 0.298954 +138.3 0.373692 +144.9 0.44843 +147 0.44843 +149.1 100 +162.9 0.523169 +165.3 0.44843 +166.9 0.298954 +177.4 0.224215 +180 0.298954 +191.3 1.42003 +207.2 2.541106 +223.3 1.270553 +225.3 0.896861 +226.9 0.224215 + +# SampleName = Daminozide +# InChI = InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +# InChIKey = NOQGZXFMHARMLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399996094 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000010001000000010001011110000000010001011100001110011101000011000000100100011110000111111110010000000000000000000000000000 +44.1 100 +44.9 50.266241 +54.3 1.064963 +55.1 12.673056 +56.4 0.638978 +57.8 0.958466 +58.2 4.472843 +59 9.584665 +61.1 58.466454 +69.9 1.597444 +70.9 2.555911 +71.8 32.481363 +73.1 23.642173 +82 12.460064 +84.1 2.449414 +85.2 1.384452 +86.1 1.064963 +87.3 15.335463 +88.1 0.425985 +90.7 0.212993 +98 3.301384 +98.7 2.023429 +99.9 10.86262 +100.9 20.447284 +112.5 0.638978 +115.1 20.766773 +115.9 0.85197 +126.4 1.597444 +140.9 1.277955 +142.9 34.504792 +160.9 0.212993 + +# SampleName = 2,6-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +# InChIKey = UFFBMTHBGFGIHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +40.8 0.543478 +44.9 1.449275 +51.3 4.528986 +53.2 1.449275 +65 2.898551 +66.1 1.086957 +77 100 +77.8 2.536232 +78.9 35.326087 +94.9 6.521739 +101.9 1.811594 +102.9 13.949275 +104.2 0.543478 +105.1 7.065217 +106.1 19.384058 +107.3 7.065217 + +# SampleName = Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +# InChIKey = PHIQHXFUZVPYII-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 887.5306600000386 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +29 0.845309 +41 2.197802 +43.1 83.896872 +43.9 3.465765 +45.1 9.467456 +54.9 0.507185 +57.3 38.461538 +58.3 44.590025 +59.2 36.348267 +60.3 100 +61.1 5.071851 +67.1 0.211327 +69.3 0.253593 +69.8 0.295858 +72.8 0.380389 +73.4 0.380389 +79.4 0.126796 +80.9 0.338123 +84 1.056636 +85 98.732037 +86.8 0.169062 +90.1 0.169062 +101.9 77.72612 +102.8 26.838546 +116.9 0.169062 +118 0.295858 +162.2 0.507185 +208.1 0.211327 + +# SampleName = Eserine +# InChI = InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 +# InChIKey = PIJVFDBKTWXHHD-HIFRSBDPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -170.65291199998 +# MSLevel = MS2 +# IonizedPrecursorMass = 276 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000000001000000001011000010110000001001000110001101011110111111111001110000001011101111001111011011111111111000000000000000000000000000 +77.8 0.035666 +82.1 0.134739 +95.8 0.023777 +101.9 1.803123 +110.8 0.015852 +114 0.035666 +129 0.023777 +134.1 0.110961 +146.2 0.019815 +162 1.272093 +175.3 0.511215 +176.2 0.317033 +185.1 0.043592 +188.2 0.015852 +189.3 0.126813 +197.5 0.047555 +199.5 0.063407 +203 0.079258 +216.2 0.106998 +217.5 0.087184 +219.3 74.677023 +220.7 0.011889 +226.9 0.055481 +231.2 0.424031 +232 0.023777 +233.4 2.48078 +241.3 0.087184 +245.7 0.301181 +258.1 0.051518 +259.4 1.45835 +276.6 100 +294.5 0.067369 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +45.1 0.035286 +57.4 0.611621 +58.2 0.36462 +59 0.111738 +68.9 0.05881 +69.9 0.035286 +72.1 0.147024 +73.1 0.893907 +76.1 0.052929 +77 0.076453 +78.8 0.229358 +80.8 0.18231 +83.2 0.252882 +83.9 0.035286 +84.6 0.076453 +88.7 0.117619 +89.1 0.258763 +90.8 0.229358 +93.2 0.1235 +94.4 0.017643 +96.9 0.152905 +97.3 0.05881 +98.7 0.311691 +100.2 1.023289 +102.3 2.087744 +102.8 0.394025 +105.1 1.33498 +106.1 0.176429 +107 8.521524 +109.4 0.952717 +110.3 0.047048 +111.4 0.076453 +113.3 0.082334 +114 0.047048 +116 0.064691 +117 0.811574 +119.2 0.294048 +120.1 3.646201 +121.3 2.599388 +122.3 0.24112 +123.1 0.370501 +124.3 0.099976 +125.2 0.317572 +128.1 0.023524 +130.2 0.135262 +130.9 0.741002 +133.2 0.523406 +135.2 10.956246 +137.4 1.976006 +138.2 0.105857 +139.2 0.082334 +146.2 0.094096 +148 4.199012 +149 1.164432 +151.3 3.316867 +166.3 100 +167.3 2.399435 +184.4 0.358739 + +# SampleName = TRIMETHYLENEDIAMINE +# InChI = InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 +# InChIKey = XFNJVJPLKCPIBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 75 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101000001000000000100010000001100000100010000000010000001000100001100101011010010000000000000000000000000000000 +18.3 65.625 +31.7 28.125 +37.8 31.25 +38.8 31.25 +42.4 100 +44.7 56.25 +56.9 6.25 +61.2 37.5 +103.7 12.5 +128.3 28.125 +202.1 28.125 +392.6 15.625 +495.9 21.875 + +# SampleName = Diethanolamine +# InChI = InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 +# InChIKey = ZBCBWPMODOFKDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000100010000100010000101100000100010001011011000001100000001100101011111010010000000000000000000000000000 +11.3 3.381643 +23.5 5.797101 +25.8 0.966184 +26.9 8.21256 +30.5 2.898551 +33.5 6.280193 +36.7 4.830918 +38.8 4.830918 +40.2 2.415459 +42 28.019324 +43.1 22.222222 +44.1 71.497585 +45.1 100 +54.1 5.797101 +55.4 16.425121 +56.3 2.898551 +64.8 1.449275 +68 4.347826 +70.2 18.84058 +74.4 7.729469 +79.8 1.449275 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989600004275 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +73.9 1.162791 +78 0.145349 +101.7 0.083056 +112.3 0.394518 +113.7 0.124585 +116.9 0.35299 +120.7 0.145349 +123.9 0.083056 +134 0.228405 +137.4 0.35299 +138.6 0.124585 +152.1 53.799834 +156.8 0.373754 +158.3 0.415282 +169.2 0.083056 +170 0.456811 +177.5 0.124585 +188.1 0.124585 +192.4 2.387874 +195.4 1.495017 +204.6 0.186877 +208.2 0.560631 +219.3 0.145349 +233.4 0.311462 +236.1 0.124585 +250 1.41196 +251.3 100 +268.3 32.412791 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +57.2 0.02412 +71.2 0.013783 +73.2 0.020674 +76.2 0.086142 +77.9 0.082696 +80 0.096479 +83.4 0.034457 +84.9 0.044794 +89 0.02412 +92.8 0.07925 +93.8 0.051685 +94.6 0.044794 +95.1 0.062022 +96.5 0.010337 +97.9 0.051685 +99.2 0.041348 +100.2 1.395493 +101.9 0.144718 +105.1 0.161946 +105.7 0.058576 +107.4 0.244642 +109 0.034457 +109.8 0.037902 +113.2 0.037902 +113.9 0.02412 +116.2 0.254979 +117 0.192957 +119.8 0.110261 +121.2 0.861415 +122.2 1.202536 +123.4 0.127489 +124.2 0.354903 +130.2 0.02412 +131.1 0.082696 +132.1 0.017228 +133.5 0.037902 +133.9 0.341121 +135.3 1.939908 +137.2 0.113707 +148.2 0.161946 +149.4 1.777962 +150.2 0.165392 +151.1 0.075805 +152.1 1.512646 +166.3 100 +167.2 6.236648 +183.7 0.423816 +184.2 46.371718 + +# SampleName = 2,3-Diaminopropionate +# InChI = InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h6H +# InChIKey = PECYZEOJVXMISF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.85349600000256 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000100101000001000010100100010000001100000000011001000010000001100100000100101111111010010000000000000000000000000000 +42 3.876652 +55 0.440529 +58 0.704846 +59.2 29.69163 +60.1 0.881057 +70 48.722467 +76.1 8.193833 +77.1 1.938326 +88.1 100 +105.1 6.960352 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.4195319999585 +# MSLevel = MS2 +# IonizedPrecursorMass = 288 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +43.1 2.033037 +55.3 2.160102 +57.3 4.955527 +66.8 0.889454 +69 3.049555 +70.9 3.17662 +74.8 0.889454 +77.1 3.939009 +79 2.160102 +81.1 1.905972 +83.2 2.033037 +85.4 1.270648 +89 1.016518 +90.9 12.071156 +93.3 0.762389 +95.2 4.574333 +101.4 0.635324 +107.2 5.590851 +109.4 0.508259 +116.9 7.623888 +119.1 16.899619 +126.9 0.381194 +128.1 0.381194 +129.8 2.160102 +132.9 0.25413 +134.8 1.143583 +138.3 1.143583 +143.1 73.443456 +144.1 51.33418 +145.2 2.033037 +147.5 0.635324 +156.3 0.635324 +157.3 8.513342 +158 1.143583 +167.9 1.524778 +170.4 1.143583 +172.3 100 +180.1 2.160102 +181.1 2.668361 +181.9 4.066074 +194 0.762389 +194.3 2.92249 +195.1 6.734435 +196.4 5.717916 +208.3 1.524778 +209.3 3.939009 +210 3.43075 +210.7 0.762389 +222.4 0.889454 +223.4 1.270648 +224.8 2.287166 +228.1 0.889454 +241.7 0.635324 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +42.2 8.070388 +44.1 1.092233 +51.1 2.123786 +55.3 3.398058 +56.2 8.859223 +57.4 9.283981 +63.2 0.910194 +64 0.849515 +65 6.18932 +67.3 3.822816 +68.2 1.456311 +69.2 0.970874 +74.9 0.303398 +77.1 100 +78.2 12.43932 +79.1 27.427184 +80 10.436893 +80.9 11.893204 +84.1 0.667476 +88.2 0.182039 +89 3.640777 +90 0.667476 +91 15.958738 +91.9 2.305825 +93.1 1.881068 +94.2 4.73301 +95.1 8.009709 +96.3 0.303398 +102.9 2.730583 +104.1 9.041262 +105.3 10.194175 +106.2 3.398058 +107 14.684466 +107.9 1.092233 +109.2 1.334951 +110.4 4.065534 +118.2 2.002427 +119.5 0.728155 +119.9 2.002427 +122.1 0.667476 +123.2 24.575243 +123.8 0.910194 +131.1 0.546117 +133.1 1.334951 +134.2 2.609223 +136 1.213592 +146 0.728155 +146.6 0.242718 +148.2 0.728155 +149.1 0.485437 +149.9 1.213592 +150.9 1.092233 + +# SampleName = Ethionine +# InChI = InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = GGLZPLKKBSSKCX-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -73.97565599998757 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010001001101010100011001001010000001100000001100101111111110010000000000000000000000000000 +50 2.00152 +62.8 0.53205 +63.3 0.734735 +68.1 0.3547 +71.1 0.202686 +71.9 0.050671 +74 0.430707 +78.2 5.599189 +81.3 0.101343 +82 0.506714 +84.4 0.126678 +85 0.126678 +87.2 0.557385 +92.3 0.076007 +97.2 0.152014 +100.2 0.126678 +101.1 1.672156 +102.2 2.35622 +104 0.481378 +105 0.633392 +107.1 0.152014 +109.7 0.253357 +111.1 1.064099 +115.3 6.587281 +118 15.024069 +118.9 7.778059 +121.6 0.253357 +122.8 0.076007 +129.3 7.803395 +131.8 1.064099 +135.9 0.076007 +146.5 0.785407 +147.1 48.28984 +164.2 100 + +# SampleName = 7-(2,3-DIHYDROXYPROPYL)THEOPHYLLINE +# InChI = InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 +# InChIKey = KSCFJBIXMNOVSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.7809279999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000001000000000010000001001010110110100011011011110110011100110100001001110001100011001111110111010111011111111111111000000000000000000000000000 +42.1 0.998948 +43 0.262881 +44.9 0.788644 +45.9 1.419558 +56.4 0.42061 +57.3 15.247108 +58.3 0.368034 +66.1 1.26183 +68.2 0.42061 +69.1 5.835962 +70 0.315457 +73.5 0.473186 +74.9 0.578339 +77.9 1.209253 +78.4 0.368034 +80.3 0.525762 +81.1 3.101998 +82.4 0.630915 +83.2 1.419558 +84.2 40.273396 +86.1 6.15142 +87.3 1.892744 +91.4 0.315457 +92.4 0.473186 +93.3 5.415352 +94.9 1.419558 +95.9 19.716088 +98.3 0.368034 +98.9 3.049422 +102 23.60673 +105 0.736067 +106.1 2.628812 +107 11.146162 +108.1 6.15142 +109.2 3.62776 +110.3 4.994742 +111 0.42061 +112.2 0.893796 +118 0.315457 +120.2 4.153523 +122.1 1.104101 +124.2 100 +125.2 4.88959 +133.5 0.315457 +134 16.61409 +136 3.732913 +137.2 6.519453 +141.6 0.578339 +142.3 0.315457 +143.4 26.39327 +147.2 0.736067 +148.8 0.630915 +150.3 0.736067 +152.3 5.047319 +162.2 8.09674 +163.1 0.630915 +165.2 0.157729 +170.4 4.416404 +179.9 0.525762 +181.3 49.737119 +192.4 0.788644 +193.2 3.62776 +198.3 0.736067 +207.3 0.946372 +216.5 0.157729 +219.2 1.366982 +255.1 0.210305 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.4195319999585 +# MSLevel = MS2 +# IonizedPrecursorMass = 288 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +42.8 1.716069 +54.8 2.184087 +57.3 1.24805 +66.6 1.24805 +69.3 2.340094 +76.8 3.432137 +78.9 1.716069 +80.8 1.560062 +82.9 1.092044 +83.1 1.24805 +88.7 0.624025 +91.1 18.876755 +93.1 1.24805 +94.5 0.936037 +115.7 0.624025 +117.1 11.388456 +119.3 4.056162 +127.8 0.936037 +130.3 2.808112 +142.9 100 +144.1 26.98908 +155.9 5.928237 +157 10.296412 +167 3.432137 +172.2 12.01248 +180.2 6.396256 +182.2 2.028081 +193.4 0.468019 +194.5 3.432137 +195.4 1.716069 +196.5 2.652106 +209.3 0.780031 +211.2 1.092044 +224.5 0.780031 + +# SampleName = 2,4-Diaminobutyrate +# InChI = InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 +# InChIKey = OGNSCSPNOLGXSM-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.50356000000158 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000010101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +44.1 11.201445 +46.2 0.180668 +55 1.400181 +56.3 29.268293 +57.2 0.542005 +58.4 0.271003 +60.1 0.271003 +61.1 1.219512 +69.1 6.323397 +71.7 0.361337 +72.9 27.461608 +74 40.831075 +83 1.580849 +84.2 12.827462 +85.1 3.161698 +87.8 0.225836 +90.5 0.361337 +101 27.371274 +102 100 +119.3 3.432701 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +41.2 13.953488 +46.2 51.162791 +55.4 11.627907 +56.8 13.953488 +64.7 11.627907 +74.7 9.302326 +77.1 100 +79.4 11.627907 +83.9 18.604651 +90.9 23.255814 +93.6 11.627907 +95 32.55814 +104.9 32.55814 + +# SampleName = 2,6-Diethylaniline +# InChI = InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 +# InChIKey = FOYHNROGBXVLLX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -127.72547999998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000000000000000101000000010000010000101000000001000111100011010111101000000000000000000000000000 +50 0.990099 +64 0.088227 +68 0.117636 +73.1 1.382217 +73.9 0.053916 +78 0.200961 +82 0.225468 +87 0.088227 +87.4 0.053916 +90.9 0.093128 +97.1 0.107833 +99 0.039212 +101 1.509656 +103.4 0.151946 +105 0.49505 +105.4 0.093128 +108 0.127438 +109 0.044113 +115.1 1.254779 +117.1 0.039212 +117.9 0.249975 +120.8 0.049015 +122.4 0.274483 +129.7 0.024507 +131.2 0.063719 +132 2.298794 +133.1 4.705421 +133.9 0.117636 +148.4 0.235271 +150.3 100 +168.4 0.058818 + +# SampleName = 2,6-Diethylaniline +# InChI = InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 +# InChIKey = FOYHNROGBXVLLX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -127.72547999998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000000000000000101000000010000010000101000000001000111100011010111101000000000000000000000000000 +41.3 1.77665 +45 1.522843 +51.1 3.426396 +55.5 1.015228 +63 0.761421 +65.2 11.294416 +67 0.634518 +76.9 100 +77.8 5.456853 +79.1 33.375635 +91.2 28.172589 +92.1 1.522843 +93.1 4.822335 +95.2 7.741117 +95.5 0.380711 +101.2 0.507614 +102.9 23.477157 +105.3 5.456853 +106.1 12.436548 +115.1 6.725888 +117.3 6.979695 +118.1 3.807107 +119 0.761421 +120 1.522843 +120.4 0.761421 + +# SampleName = Ethionine +# InChI = InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = GGLZPLKKBSSKCX-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -73.97565599998757 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010001001101010100011001001010000001100000001100101111111110010000000000000000000000000000 +47 24.528302 +55.3 20.754717 +56.2 100 +73.3 5.660377 +74.9 100 +89.7 5.660377 +91.8 16.981132 + +# SampleName = Fructose 1,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1 +# InChIKey = XPYBSIWDXQFNMH-UYFOZJQFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.325147999987621 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +162 9.52381 +169.9 15.873016 +170.3 17.460317 +198.9 20.634921 +203.7 9.52381 +205 19.047619 +215.4 6.349206 +221.1 17.460317 +225.4 65.079365 +237.1 23.809524 +242.9 6.349206 +251.4 6.349206 +259.2 9.52381 +279.1 14.285714 +280.5 12.698413 +281.3 66.666667 +283.2 17.460317 +291.1 3.174603 +297.2 20.634921 +302.4 4.761905 +303.2 17.460317 +305.2 14.285714 +309.1 15.873016 +323.1 77.777778 +324 14.285714 +341.3 100 +341.8 17.460317 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 125.53485200004388 +# MSLevel = MS2 +# IonizedPrecursorMass = 434 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +80.6 1.652893 +82.9 1.928375 +111 1.37741 +113.8 1.928375 +133.8 1.928375 +143.2 1.37741 +146.1 1.101928 +161.5 2.203857 +163 0.550964 +261.2 16.804408 +262.1 2.754821 +272 1.101928 +283 1.37741 +290.1 33.333333 +317.1 1.101928 +370.9 2.754821 +374.8 17.630854 +388.3 100 +398.8 2.203857 +417.3 12.947658 +434.4 6.336088 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.98590800000738 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +54.2 0.20233 +72 0.224203 +74 0.021873 +80.8 0.289823 +87.3 0.03281 +91.1 0.136709 +96.5 0.021873 +99.3 0.076557 +100.7 0.021873 +104.6 0.027342 +107.2 0.027342 +107.4 0.021873 +109.2 0.027342 +111 0.109367 +112.7 0.027342 +116.3 0.021873 +125 0.049215 +128.9 0.010937 +135.4 0.043747 +139 0.257013 +140.9 0.027342 +143 0.043747 +148.2 1.159293 +152.9 0.038279 +153.9 0.092962 +156.3 0.076557 +157.1 0.060152 +158 0.010937 +161.3 0.03281 +167.1 0.049215 +169.3 0.098431 +173.4 0.038279 +175 0.06562 +181.1 0.284355 +184 0.224203 +188.3 0.180456 +198.3 0.120304 +199.3 6.49095 +216.2 100 +217.3 0.027342 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.0478560000137804 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +57.3 3.311258 +62.6 3.311258 +72.7 3.97351 +76.9 6.622517 +90.8 7.284768 +91.7 9.933775 +100.3 19.205298 +100.8 3.97351 +112.3 2.649007 +126.2 9.933775 +138.3 1.986755 +141 68.874172 +141.9 7.284768 +157.9 100 +170.2 2.649007 +171.5 3.97351 +190.1 13.907285 +196.3 17.880795 +214.4 87.417219 +216.5 3.311258 +231.1 58.940397 + +# SampleName = Fenfluramine +# InChI = InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3 +# InChIKey = DBGIVFWFUFKIQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.7601719999809 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000000000000100010111001101110000010000001000010001000001000111101011010111101000000000000000000000000000 +50 0.510204 +68.1 0.549451 +76.1 2.55102 +78.4 2.197802 +82.3 1.373626 +83.1 0.235479 +85.4 0.274725 +88.1 0.510204 +89.9 0.156986 +96.4 0.510204 +98 3.414443 +99.1 0.392465 +102.8 0.313972 +110.1 1.295133 +110.7 0.117739 +112.8 0.353218 +124.4 0.196232 +127.2 4.317111 +131.8 0.313972 +140 4.788069 +141.1 0.235479 +143.1 3.492936 +150.1 0.66719 +154.3 0.431711 +157.2 5.690738 +159.8 0.392465 +167.9 0.431711 +172.2 9.144427 +182.9 0.981162 +187.1 0.313972 +194.1 1.687598 +196.1 0.431711 +197.5 3.767661 +200 1.491366 +214 0.706436 +215.3 100 +232.3 47.252747 + +# SampleName = Formiminoaspartate +# InChI = InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = XTPIFIMCFHNJOH-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.68273599999429 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000011000000000001100010100000010000001100000010011001000011000100110100010100100111111010010000000000000000000000000000 +60.6 0.033223 +68.7 0.033223 +71.3 0.066445 +76 0.155039 +78.4 0.033223 +83.2 0.232558 +85.2 0.287929 +87.3 0.077519 +88 0.143965 +97.1 0.420819 +98.7 0.21041 +101.1 0.077519 +107.1 0.121816 +115.3 1.672204 +116.2 0.243632 +117.1 0.044297 +125.7 0.143965 +129 0.509413 +133.9 0.254707 +143.1 5.980066 +144 2.646733 +161.1 100 + +# SampleName = Formiminoaspartate +# InChI = InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = XTPIFIMCFHNJOH-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.68273599999429 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000011000000000001100010100000010000001100000010011001000011000100110100010100100111111010010000000000000000000000000000 +43.2 36.956522 +43.9 69.565217 +45.1 100 +45.8 13.043478 +53.2 10.869565 +69.9 76.086957 +71 26.086957 +73.8 65.217391 + +# SampleName = Fenfluramine +# InChI = InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3 +# InChIKey = DBGIVFWFUFKIQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.7601719999809 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000000000000100010111001101110000010000001000010001000001000111101011010111101000000000000000000000000000 +41.1 11.111111 +43.1 47.222222 +55 44.444444 +58.2 22.222222 +67.3 100 +68.8 27.777778 +70.4 25 +77 38.888889 +77.8 11.111111 +79.2 16.666667 +81.3 19.444444 +82.3 11.111111 +90.9 30.555556 +95.3 36.111111 +98.2 25 +109 77.777778 +109.5 55.555556 +121.1 11.111111 +159.2 63.888889 + +# SampleName = 3,3',5-Triiodothyronine +# InChI = InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +# InChIKey = AUYYCJSJGJYCDS-LBPRGKRZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 217.2241360000271 +# MSLevel = MS2 +# IonizedPrecursorMass = 650 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011011100010010000110011110101110111111011111000000000000000000000000000 +72.1 6.554121 +126.8 100 +128 0.297915 +186.3 0.297915 +191 0.231711 +191.8 0.132406 +253.7 0.099305 +322.1 0.165508 +351 0.595829 +351.4 0.297915 +398.9 0.529626 +410.2 0.099305 +424.1 0.066203 +436.2 0.099305 +448.8 9.003641 +462 0.231711 +462.4 0.231711 +477.4 0.19861 +479 0.231711 +506.1 5.329361 +522.3 0.463423 +576.6 0.496524 +632.9 8.176101 +650 1.787488 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -53.240211999963094 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +50.1 1.395813 +73.7 1.395813 +77.9 10.169492 +86.8 3.788634 +98.7 0.797607 +101 4.685942 +103.8 7.178465 +105.3 0.797607 +109.7 0.398804 +115.4 1.395813 +117.3 1.395813 +118.2 2.093719 +127.7 0.897308 +128.8 38.185444 +130.2 9.97009 +132.3 0.997009 +133.3 3.29013 +142.9 5.284148 +144.3 0.797607 +146.4 22.731805 +150.4 31.605184 +160.1 11.665005 +161.2 100 +178.1 39.680957 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.70341199999973 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +74.2 60 +116.7 100 +234.3 90 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.98590800000738 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +43.2 0.248756 +53.1 4.52284 +55.1 0.520127 +57.1 0.293985 +67.2 0.226142 +68.9 0.746269 +71.2 0.226142 +72.2 0.158299 +76.6 0.113071 +80.9 100 +83 0.339213 +83.4 0.248756 +86.8 0.090457 +91.2 0.42967 +93.2 0.158299 +96.9 0.113071 +97.9 0.090457 +105.1 0.542741 +110.7 0.090457 +119.4 1.605608 +121.2 0.293985 +123.2 0.113071 +134.9 0.203528 +136 1.040253 +141.9 0.203528 +143.6 0.067843 +147.2 0.067843 +148 1.718679 +155.5 0.158299 +161.5 0.090457 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -36.9946259999665 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +81.1 1.584735 +81.9 1.293661 +89 0.097025 +98.8 0.937904 +100.5 0.485123 +102.7 0.194049 +117.2 4.430789 +117.9 2.425614 +127.1 23.771022 +128.1 23.835705 +128.9 0.064683 +133.2 0.743855 +139.3 0.129366 +139.9 0.097025 +145.2 0.291074 +145.8 0.258732 +146.5 0.064683 +153.2 0.194049 +157.2 0.323415 +158.1 0.452781 +160.3 0.097025 +163.1 48.415265 +171.4 0.323415 +177.4 0.161708 +182.5 0.129366 +185.2 0.517464 +197.4 0.905563 +198.4 0.097025 +201.2 0.711514 +202.9 0.194049 +205.2 0.355757 +207.1 0.582147 +208.3 2.134541 +212.4 0.161708 +225.2 0.549806 +226.2 1.972833 +229.4 1.552393 +243.4 3.525226 +244.4 100 +261.3 3.8163 + +# SampleName = Quinate +# InChI = InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 +# InChIKey = AAWZDTNXLSGCEK-WYWMIBKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001110011000000110010010001010110101000111000000000000000000000000000 +43.1 0.741186 +45 6.35016 +54.9 0.300481 +57 1.382212 +59.1 9.795673 +60.9 0.160256 +63.7 0.10016 +66.9 2.483974 +69.3 2.163462 +70.7 4.607372 +72.7 3.786058 +80.9 4.807692 +83.3 5.909455 +85.1 100 +87.3 17.327724 +93 34.815705 +96.3 0.460737 +97 4.927885 +99 6.610577 +100.8 1.181891 +107.7 1.161859 +109.3 9.615385 +111.4 10.777244 +113.3 1.482372 +115.3 0.340545 +117 0.120192 +124.6 0.080128 +127 20.012019 +129.2 1.282051 +137.2 1.963141 +143.1 0.460737 +144.1 0.240385 +145.2 0.821314 +152.9 0.741186 +154.8 1.081731 +170.8 4.00641 +173.4 2.303686 +190.5 0.240385 +191.3 62.379808 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.99151199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +32.3 0.037184 +41.2 0.409023 +42.2 0.309866 +43.3 0.061973 +44.1 0.528838 +54.2 3.230871 +57.2 4.664518 +58.4 0.016526 +61 8.246571 +65.9 0.049579 +68.1 4.086101 +69.2 0.235498 +70.1 0.057842 +70.3 0.020658 +72.3 0.024789 +73.9 0.53297 +75 0.012395 +75.9 0.16113 +76.8 0.045447 +78.2 0.227235 +79.1 0.144604 +80.1 0.082631 +80.9 0.024789 +82.2 13.324244 +83 0.566022 +83.9 0.041315 +86.2 0.206577 +88.2 0.028921 +94.1 0.074368 +95.1 100 +96 0.090894 +98 0.070236 +99.1 8.196992 +100.5 0.024789 +103.2 0.975045 +116.3 0.061973 +117 15.790778 +118.8 0.016526 +123.2 0.016526 +125 0.082631 +128 0.367708 +131.9 0.05371 +157 0.024789 +159.1 0.111552 + +# SampleName = Rhein +# InChI = InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) +# InChIKey = FCDLCPWAQCPTKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.811975999966762 +# MSLevel = MS2 +# IonizedPrecursorMass = 283 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000001011100010000100110011110001010100101001111000000000000000000000000000 +59.1 0.153994 +78.9 0.048123 +96.8 0.26949 +117.3 0.182868 +119.2 0.875842 +131.6 0.086622 +139 0.038499 +169.3 0.048123 +183 0.230991 +201.1 0.26949 +210.9 0.356112 +239.2 100 +245.6 0.057748 +247.3 0.048123 +254.9 0.14437 +257 2.483157 +283.3 5.813282 + +# SampleName = 2,3-Diphosphoglycerate +# InChI = InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 +# InChIKey = XOHUEYCVLUUEJJ-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 33.45428400001538 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +57.4 30.434783 +63.1 34.782609 +69.1 100 +70.4 13.043478 +78.9 39.130435 +79.3 13.043478 +82.9 8.695652 +104.6 30.434783 + +# SampleName = CYCLOHEXYL AMINE +# InChI = InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 +# InChIKey = PAFZNILMFXTMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599999615 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010000001100000100010000011000100000000000001101100011010010101000000000000000000000000000 +39.2 0.724474 +41.1 8.784243 +43.1 0.554675 +53 1.09803 +55.2 100 +57.4 0.079239 +68.9 0.101879 +78.8 0.03396 +81 0.249038 +83.3 16.232737 +100.2 0.486756 + +# SampleName = 2,4-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 +# InChIKey = CZZZABOKJQXEBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +38.8 1.186624 +51.3 16.18123 +53.1 2.157497 +63.2 0.970874 +65.2 4.530744 +66 2.157497 +77 100 +78 3.77562 +79.2 17.907228 +79.8 1.510248 +89.2 3.883495 +90.9 0.970874 +91.3 0.323625 +95.2 4.962244 +103.2 3.128371 +105 0.862999 +106.2 24.271845 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.79651599999283 +# MSLevel = MS2 +# IonizedPrecursorMass = 244 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +42.9 0.040573 +45 0.036516 +49.7 0.162292 +55.1 0.267781 +57.1 0.34487 +59.3 0.056802 +61 0.08926 +67 0.08926 +68.9 0.645109 +69.8 0.052745 +71 0.146062 +73.3 0.296182 +74.9 0.04463 +75.4 0.016229 +79.1 0.158234 +81.1 0.093318 +83.3 0.292125 +85.3 0.340812 +88.2 0.206922 +93 0.235323 +94 0.142005 +95.1 0.900718 +97 0.385442 +99.4 0.020286 +100.7 0.012172 +102.8 0.056802 +106 0.572078 +107.1 0.271838 +109.4 0.158234 +111.2 0.08926 +112.2 100 +115.1 0.056802 +119.4 0.052745 +120.8 0.032458 +121.2 0.077088 +125 0.040573 +131.2 0.040573 +133.4 0.068974 +135.1 0.263724 +139.6 0.028401 +142.7 0.016229 +149.2 0.117661 +151.4 0.052745 +152.1 0.462531 +153.1 0.381385 +159.2 0.064917 +163 0.016229 +174.4 1.022437 +179.8 0.020286 +191.1 0.016229 +195.7 0.040573 +198.1 0.008115 +227 0.020286 + +# SampleName = 2,6-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +# InChIKey = UFFBMTHBGFGIHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +41.3 1.176471 +43.3 0.941176 +45.1 4.235294 +55 1.882353 +64.7 1.411765 +69.1 2.823529 +76.9 100 +79.2 86.117647 +80.1 2.588235 +93.1 4.470588 +93.4 0.705882 +95 8.470588 +95.4 3.529412 +102.1 1.176471 +103.1 64.235294 +105 95.764706 +105.9 28.941176 +107.2 65.176471 +122.1 12.705882 + +# SampleName = 7-(2,3-DIHYDROXYPROPYL)THEOPHYLLINE +# InChI = InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 +# InChIKey = KSCFJBIXMNOVSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.7809279999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000001000000000010000001001010110110100011011011110110011100110100001001110001100011001111110111010111011111111111111000000000000000000000000000 +42.3 5.626598 +45.1 1.918159 +46 5.498721 +56.3 1.534527 +57.3 29.667519 +66.2 6.138107 +67.2 2.173913 +69.2 30.56266 +73.6 0.639386 +78.1 4.475703 +80.1 5.11509 +81.2 17.13555 +83.3 4.603581 +84.1 47.442455 +86.4 2.941176 +92.1 1.918159 +93.3 10.230179 +94.3 2.429668 +95.3 2.30179 +96.3 54.347826 +97 0.895141 +98.9 5.626598 +101.9 11.892583 +105.8 5.370844 +107.4 19.181586 +108.2 10.997442 +109.4 6.777494 +110.2 5.498721 +119.9 1.150895 +120.3 3.964194 +121.3 1.534527 +122.3 4.092072 +124 100 +125.1 2.941176 +126.8 0.383632 +134.2 7.033248 +135.9 1.534527 +137 2.30179 +141.8 0.767263 +143.1 8.951407 +147.2 3.324808 +162.4 1.023018 +181.2 11.636829 + +# SampleName = CYCLOHEXYL AMINE +# InChI = InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 +# InChIKey = PAFZNILMFXTMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599999615 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010000001100000100010000011000100000000000001101100011010010101000000000000000000000000000 +29 0.568828 +39.1 9.859689 +41 26.545317 +43.3 1.2135 +53.2 4.019719 +55.3 100 +65.2 0.303375 +66.8 0.985969 +83.2 1.592719 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +43.1 0.379939 +49.7 0.151976 +57.3 3.457447 +58.1 0.987842 +69.1 0.417933 +71 5.81307 +80.8 0.341945 +83.1 0.227964 +85.3 1.93769 +88.7 0.151976 +90.8 3.799392 +95.1 0.303951 +97.2 0.151976 +98.8 0.265957 +102.9 0.303951 +107.3 71.694529 +109.2 0.949848 +111.1 0.265957 +117.8 0.227964 +119.1 5.737082 +123.4 0.569909 +123.7 0.227964 +137.2 100 +139 0.075988 +145.2 0.151976 +149 1.975684 +154.2 3.419453 +159.2 0.645897 +166.5 6.990881 +175 0.18997 +177.8 0.18997 +181.8 0.227964 +198.6 0.151976 +220.4 0.18997 +235.8 0.341945 +302.8 6.534954 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +43.2 1.061776 +57.3 2.992278 +58.2 2.220077 +68.8 0.579151 +70.9 2.799228 +76.9 2.509653 +79 1.930502 +80.8 2.123552 +90.9 55.405405 +95 0.868726 +107.1 100 +109.4 2.316602 +119.3 23.938224 +137.4 18.725869 + +# SampleName = N-Ethylglutamine +# InChI = InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +# InChIKey = DATAGRPVKZEWHA-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799995996 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011101001110011001011011000001100100011100101111111110010000000000000000000000000000 +40.8 0.034462 +46 12.001378 +56.5 0.060308 +61 0.051693 +62.9 0.180925 +69.2 0.275696 +70.8 0.129232 +72 0.473852 +72.5 0.017231 +76.3 0.129232 +76.9 0.09477 +80.6 0.17231 +83.1 0.396313 +84.1 69.682088 +85 1.016628 +86.2 0.043077 +86.9 0.086155 +88.1 0.292927 +95.4 0.077539 +97.2 0.060308 +100.8 0.051693 +102.1 3.549582 +111.3 1.826484 +112.3 1.860946 +113.7 0.025846 +115.1 0.077539 +119 0.060308 +125 0.112001 +128.9 30.516068 +130.2 27.595417 +138.9 0.034462 +140 0.465236 +146.2 0.370466 +157.4 1.249246 +158.2 100 +161.2 0.043077 +175.1 10.045662 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.873479999977 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +50.1 0.038387 +68 0.065947 +82.1 0.203746 +90.1 0.004921 +100.4 0.012796 +104.9 0.04823 +106.2 0.028544 +108 0.016733 +108.3 0.008859 +115.4 0.008859 +118.1 0.004921 +119 0.012796 +120.2 0.011811 +136 0.012796 +137.2 0.011811 +139.1 0.005906 +149.9 0.007874 +151.7 0.010827 +152.2 0.010827 +153.3 0.005906 +153.9 0.030513 +162.2 0.008859 +163.1 0.008859 +165 0.007874 +166.2 0.074805 +168.3 0.004921 +169.6 0.004921 +172.3 0.00689 +176.4 0.015748 +182 0.001969 +185.3 0.009843 +190 0.010827 +191.4 0.315954 +194.3 0.095475 +206.3 0.004921 +208 0.023623 +209.1 1.381931 +212.2 0.011811 +226.2 100 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.873479999977 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +41.1 0.757805 +42 1.849045 +44.1 0.636557 +54.3 0.242498 +55.3 0.333434 +56.3 0.303122 +58.1 0.212186 +65.1 10.093968 +66.9 10.6699 +68.1 5.729009 +69.8 0.363747 +71.1 0.181873 +73.7 0.181873 +76.9 17.3689 +77.8 2.940285 +79 20.642619 +80 12.064262 +81.1 14.489239 +82.3 6.395878 +83.2 1.758109 +84.2 3.364656 +85.3 0.212186 +87 0.303122 +89.1 2.121855 +89.3 0.757805 +91.2 49.287663 +92.1 36.101849 +93 100 +94.1 7.274932 +95.1 2.273416 +96.4 1.333737 +97 0.27281 +98 0.303122 +98.8 0.54562 +101.2 0.27281 +102.1 0.54562 +103 0.697181 +104.1 6.001819 +105.4 2.546226 +106.2 50.863898 +107.2 6.42619 +108.3 78.175205 +109.2 9.214914 +110 0.939679 +115.1 2.728099 +116.2 14.792361 +117.2 17.975144 +118.3 47.862989 +119.2 32.525008 +120.2 0.788118 +121.3 0.27281 +122.3 0.484995 +123 3.334344 +124.1 0.939679 +127.3 1.606547 +128.1 1.849045 +128.9 0.697181 +129.3 0.333434 +130.2 1.879357 +131 10.548651 +132.1 13.458624 +133.2 18.975447 +134 1.63686 +134.8 0.666869 +137 0.363747 +140.3 1.121552 +141.2 0.454683 +142.3 4.51652 +143.2 12.700818 +144.2 12.246135 +145.2 6.365565 +147.1 0.242498 +148.4 1.121552 +150.2 0.242498 +152.3 0.484995 +154.4 0.879054 +155.2 0.575932 +156 1.454986 +157.1 1.879357 +158.3 1.879357 +159.2 4.152774 +160.2 0.181873 +165.3 1.849045 +166.3 0.727493 +167.3 7.305244 +168.2 8.517733 +169.2 5.941194 +170.1 1.212489 +171.1 1.667172 +180 0.848742 +180.9 2.485602 +182.3 3.728403 +183.1 5.668384 +184.1 9.245226 +185.3 6.608063 +191.3 1.151864 +192.5 0.757805 +193.4 7.093059 +194.3 9.730221 +195.2 0.81843 +196.3 1.63686 +197.3 2.788724 +198.3 3.819339 +199.5 1.879357 +200.4 0.394059 +206 0.515308 +207.1 6.789936 +208.2 5.789633 +209.2 7.941801 +210.1 17.3689 +211.4 4.031525 +224.2 5.122764 +226.4 80.145499 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.03706799997849 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +65.2 32.363213 +66 3.376019 +77.2 100 +78 4.19092 +78.9 2.677532 +79.9 5.820722 +81.2 0.814901 +83.5 0.349243 +90.1 0.814901 +91 4.540163 +92.1 30.849825 +93 25.72759 +94.3 3.14319 +95 7.450524 +105.4 1.396973 +107.2 8.381839 +108.2 7.683353 +109.2 4.307334 +133.9 0.582072 +135.2 0.698487 +180.9 0.465658 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.388084000012896 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +70.9 0.094429 +79.9 2.124646 +108.2 2.880076 +127.1 0.236072 +128.1 0.661001 +130 0.3305 +172.1 100 + +# SampleName = DIMETHYLAMINE +# InChI = InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 +# InChIKey = ROSDSFDQCJNGOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 46 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000010000001000000000000000000100000000010000000000000000000000000110100001010110000000000000000000000000000000 +10.4 21.621622 +17.2 59.459459 +24.4 100 +28.9 37.837838 +30.2 97.297297 +35.9 10.810811 +36.7 35.135135 +39.6 29.72973 +40.7 32.432432 +43.7 59.459459 +45 21.621622 +45.8 37.837838 +47.6 13.513514 +63.9 21.621622 +68.7 10.810811 +70.5 13.513514 +75.2 40.540541 +107.2 27.027027 +125.5 32.432432 +164.4 13.513514 +210.3 27.027027 +247.1 29.72973 +344.4 8.108108 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.873479999977 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +42.3 0.02157 +44.8 0.02157 +50.1 0.015407 +64.9 0.058546 +67 0.228022 +68.2 0.080116 +69.1 0.040058 +73.2 0.024651 +74.6 0.018488 +76.3 0.06779 +77 0.080116 +79.3 0.326626 +80 0.26808 +80.8 0.375928 +82.1 0.323545 +83.4 0.077034 +84.2 0.172557 +85.2 0.018488 +87.1 0.015407 +89.1 0.02157 +91.1 1.309586 +92 1.146273 +93 2.141559 +94.1 0.212615 +95 0.135581 +96 0.036977 +97.9 0.024651 +98.8 0.030814 +100.9 0.08936 +102.8 0.11093 +103.8 0.129418 +105.3 0.086279 +106.2 2.224756 +107 0.345114 +108.1 6.606477 +109.1 0.868949 +114.9 0.036977 +116.2 0.699473 +117 0.619357 +118.1 2.015222 +119 2.178535 +120.3 0.086279 +121.1 0.095523 +123.2 0.696392 +123.8 0.052383 +125 0.036977 +127.1 0.02157 +127.4 0.049302 +129.4 0.024651 +129.9 0.08936 +131 0.517672 +131.9 0.499183 +133.1 2.52365 +134.1 0.117092 +135.3 0.095523 +135.5 0.015407 +137.1 0.077034 +138.9 0.036977 +140.2 0.015407 +142.2 0.274243 +143.3 0.622439 +144.2 1.975164 +145.1 0.412905 +148 0.027732 +149 0.129418 +151.5 0.040058 +153.2 0.024651 +154 0.027732 +156.3 0.043139 +157 0.104767 +158.3 0.209534 +159.2 0.690229 +162.9 0.055465 +165.1 0.092441 +166.1 0.061628 +167.3 0.320463 +168.3 0.529997 +169.4 0.394417 +170.1 0.077034 +171.3 0.104767 +173.3 0.030814 +181.1 0.147906 +182.3 0.252673 +183.3 0.394417 +184.3 1.180168 +185.1 1.543771 +191.2 0.104767 +192.3 0.095523 +193.2 0.172557 +194.3 0.616276 +195.3 0.049302 +196.5 0.123255 +197.1 0.338952 +198.2 0.502265 +199.4 0.147906 +207.2 0.234185 +208.2 0.218778 +209.1 2.209349 +210.1 1.737898 +211.2 0.856623 +224.2 0.431393 +225.3 0.092441 +226.4 100 + +# SampleName = N-ETHYLMALEIMIDE +# InChI = InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 +# InChIKey = HDFGOPSGAURCEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001100000010100010010001001100000000010101001000110000100000000111000010000101001111011110011000000000000000000000000000 +35.8 5.668016 +54.2 10.526316 +58.3 1.214575 +61.9 2.024291 +70.6 1.214575 +76.2 11.336032 +84.3 15.789474 +90.8 8.906883 +91.1 25.101215 +94.2 34.008097 +97.7 4.453441 +107.9 22.267206 +109.2 35.62753 +126 100 +146.8 0.809717 + +# SampleName = N-Ethylglutamine +# InChI = InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +# InChIKey = DATAGRPVKZEWHA-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799995996 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011101001110011001011011000001100100011100101111111110010000000000000000000000000000 +39 0.12072 +41.1 1.613257 +43.1 0.087796 +44.2 1.174276 +46 8.977173 +55 0.087796 +56.2 14.102283 +57.3 0.658472 +61.4 0.043898 +67.9 0.219491 +69 0.713345 +69.9 0.109745 +72 1.712028 +74.1 0.48288 +76 0.065847 +83.2 1.404741 +84.1 100 +84.9 4.060579 +87.3 0.109745 +90.3 0.065847 +91 0.065847 +94.1 0.087796 +95.1 0.197542 +102.2 0.526778 +106.6 0.043898 +111.2 0.614574 +112.4 0.471905 +112.6 0.131694 +119.2 0.087796 +129.2 0.043898 +130.2 0.252414 +146.2 0.065847 +158.2 0.274363 + +# SampleName = DIMETHYLAMINE +# InChI = InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 +# InChIKey = ROSDSFDQCJNGOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 46 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000010000001000000000000000000100000000010000000000000000000000000110100001010110000000000000000000000000000000 +12 11.111111 +17 62.962963 +21.8 44.444444 +28 48.148148 +29 51.851852 +30.9 33.333333 +35.9 48.148148 +40.4 29.62963 +41.9 22.222222 +43.1 37.037037 +45 25.925926 +46.5 44.444444 +54.3 22.222222 +62 7.407407 +74.6 29.62963 +88 37.037037 +90.5 48.148148 +103.3 22.222222 +109 11.111111 +123.9 18.518519 +130 48.148148 +281.7 66.666667 +337.4 11.111111 +369.9 100 +824.1 11.111111 + +# SampleName = Eserine +# InChI = InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 +# InChIKey = PIJVFDBKTWXHHD-HIFRSBDPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -170.65291199998 +# MSLevel = MS2 +# IonizedPrecursorMass = 276 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000000001000000001011000010110000001001000110001101011110111111111001110000001011101111001111011011111111111000000000000000000000000000 +44.2 5.458564 +56 0.895028 +58.2 0.707182 +66.6 0.033149 +69.3 0.143646 +83.1 0.143646 +90.8 0.154696 +96.9 0.033149 +101 0.232044 +101.9 0.232044 +102.9 0.143646 +105.2 0.298343 +106.2 0.055249 +107.2 0.187845 +109.3 0.055249 +111.2 0.176796 +116.9 0.055249 +119.1 0.209945 +121 0.839779 +130 0.110497 +131 0.232044 +131.8 0.066298 +132.9 0.287293 +134.2 4.088398 +135 0.077348 +142.1 0.066298 +144.1 0.906077 +145.2 0.79558 +146.1 1.701657 +147 32.839779 +148.1 0.41989 +158.2 0.220994 +160.3 1.779006 +161.1 14.099448 +162.3 100 +169.6 0.088398 +171.2 0.055249 +172.3 0.243094 +173.2 2.077348 +174.2 0.685083 +176.3 18.839779 +188.3 7.801105 +189.2 0.165746 +219.5 0.154696 +259.6 0.033149 + +# SampleName = N-ETHYLMALEIMIDE +# InChI = InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 +# InChIKey = HDFGOPSGAURCEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001100000010100010010001001100000000010101001000110000100000000111000010000101001111011110011000000000000000000000000000 +69.8 100 + +# SampleName = Eserine +# InChI = InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 +# InChIKey = PIJVFDBKTWXHHD-HIFRSBDPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -170.65291199998 +# MSLevel = MS2 +# IonizedPrecursorMass = 276 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000000001000000001011000010110000001001000110001101011110111111111001110000001011101111001111011011111111111000000000000000000000000000 +43.1 0.191755 +44.1 12.016619 +55.2 0.415468 +56.2 1.470118 +57.3 0.159795 +58.1 1.182486 +66.6 0.095877 +77 0.894855 +78.9 0.319591 +81.2 0.191755 +82.4 0.127836 +91.2 1.917546 +91.9 0.159795 +93.1 1.150527 +93.9 0.255673 +95.2 0.223714 +102 0.127836 +102.9 1.086609 +105 1.086609 +107 1.150527 +109.2 0.127836 +111.3 0.095877 +115.4 0.415468 +117.4 0.671141 +118 0.798977 +119.3 1.565996 +121.1 4.378396 +126.8 0.415468 +130.3 0.383509 +131.1 1.374241 +132.7 0.447427 +134.2 8.021732 +143.8 0.447427 +144.1 1.629914 +145.1 3.355705 +146.2 15.532119 +147.1 100 +148 0.383509 +158.3 0.7031 +159 0.671141 +160.2 13.39086 +161.3 30.936401 +162.3 45.286034 +172.1 2.940236 +173.2 6.487696 +174.1 1.182486 +176.3 5.6248 +187.4 0.255673 +188.3 2.364973 + +# SampleName = N-ETHYLMALEIMIDE +# InChI = InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 +# InChIKey = HDFGOPSGAURCEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001100000010100010010001001100000000010101001000110000100000000111000010000101001111011110011000000000000000000000000000 +43.2 11.363636 +55 31.818182 +69.7 13.636364 +79.9 36.363636 +80.9 27.272727 +84.2 100 +98 77.272727 +108.3 18.181818 +108.9 81.818182 +126.1 63.636364 + +# SampleName = g-Butyrobetaine +# InChI = InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 +# InChIKey = JHPNVNIEXXLNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.5547199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001000000100000001001100110100011000000001000001001000001110001111111110010000000000000000000000000000 +41 6.349206 +43.1 57.322552 +43.9 4.492363 +44.9 100 +54.9 0.598982 +57.2 0.179695 +58.1 31.506439 +59.2 9.254268 +60.2 52.80024 +69 3.803534 +70.7 0.449236 +77.1 0.389338 +82.9 0.209644 +85.9 1.078167 +87.3 41.150045 +128.2 0.209644 + +# SampleName = Ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = WQXNXVUDBPYKBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.50355999998737 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +42.8 0.016151 +44.2 0.088831 +56.2 0.589518 +62.8 0.032302 +68 4.037794 +70.2 0.028265 +72.9 2.959703 +73.8 0.149398 +79.8 0.020189 +80.9 0.012113 +83.4 0.16555 +84.2 0.698538 +85.9 0.161512 +87 0.012113 +97.1 100 +98 0.133247 +99.9 0.117096 +101 11.996285 +102 0.678349 +108 0.028265 +109.1 0.028265 +111 0.012113 +114.9 0.012113 +125 0.565291 +126.2 0.355326 +143.1 89.457321 +171.6 0.020189 + +# SampleName = Tiglate +# InChI = InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ +# InChIKey = UIERETOOQGIECD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 99 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000000000000100000000010000100101100010000000000000000000000000000 +81.8 100 + +# SampleName = Ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = WQXNXVUDBPYKBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.50355999998737 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +41.3 0.063403 +43 0.095105 +43.9 1.058838 +56.3 8.128329 +56.9 0.057063 +58.4 0.050723 +68.1 71.309916 +71.2 0.069744 +73.3 2.72001 +74.1 0.247274 +80.1 0.17753 +81.2 0.095105 +83.1 0.90667 +84 0.874968 +85.8 0.209232 +97 100 +98.1 1.927466 +99.8 0.050723 +101 3.499873 +102.2 0.291656 +125.2 0.082425 +143.1 5.642911 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -208.49496400001044 +# MSLevel = MS2 +# IonizedPrecursorMass = 358 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +60.2 2.316602 +69 12.355212 +70.1 0.965251 +71 4.826255 +71.9 79.92278 +76.3 0.3861 +80.9 1.544402 +84.1 7.722008 +86.2 27.220077 +89 11.389961 +97.1 28.764479 +98.1 1.737452 +98.9 3.088803 +100.1 2.123552 +102.1 2.702703 +108.9 4.247104 +111.3 1.930502 +112.4 1.544402 +114 100 +115 3.281853 +116.2 1.737452 +126 1.351351 +127.1 1.351351 +130.9 2.702703 +132 34.749035 +140 3.474903 +141.1 5.019305 +141.6 0.579151 +144.1 22.586873 +153 1.158301 +154.1 1.544402 +156.2 3.474903 +158.1 4.054054 +172 11.969112 +174.9 0.579151 +182.1 2.509653 +185.4 1.158301 +200.4 77.799228 +207.2 3.088803 +210.3 1.351351 +211.2 1.544402 +222.6 0.772201 +225.4 1.351351 +226.9 1.158301 +244.3 2.509653 +271.4 1.351351 +299.6 4.440154 +316.3 0.579151 + +# SampleName = Ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = WQXNXVUDBPYKBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.50355999998737 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +41.6 0.284532 +42 9.544749 +43.1 0.569064 +44 0.879462 +54.1 0.258665 +56.3 11.588205 +58.2 0.181066 +68.1 100 +69.9 0.853595 +73.7 0.129333 +80.1 1.034661 +82.1 0.284532 +83.1 7.578893 +96.5 0.206932 +97.1 8.04449 +97.9 0.336265 + +# SampleName = 2-AMINO-1-ETHANOL +# InChI = InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 +# InChIKey = HZAXFHJVJLSVMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399999496 +# MSLevel = MS2 +# IonizedPrecursorMass = 62 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000101100000100010001000011000001100000001100101011110010010000000000000000000000000000 +13.8 1.333333 +43.2 1.904762 +44.1 100 +44.9 42.666667 +61.9 26.47619 +72 1.333333 + +# SampleName = g-Butyrobetaine +# InChI = InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 +# InChIKey = JHPNVNIEXXLNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.5547199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001000000100000001001100110100011000000001000001001000001110001111111110010000000000000000000000000000 +41.1 0.423295 +43.1 12.644227 +44.2 0.143374 +45.1 13.886803 +55.1 0.266266 +58.1 1.235748 +59 1.406431 +60.1 25.022189 +67.3 0.027309 +69.3 2.082338 +71.1 0.122892 +71.8 0.238957 +72.9 0.047791 +73.3 0.020482 +77.1 0.081928 +78.9 0.020482 +80.7 0.013655 +83.2 0.238957 +85.7 0.075101 +87 100 +91 0.061446 +93.5 0.054619 +96 0.020482 +100.2 0.095583 +111.1 0.061446 +114 0.034137 +128 0.191165 +144.5 0.034137 +146.1 2.30764 + +# SampleName = 2,3-Diphosphoglycerate +# InChI = InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 +# InChIKey = XOHUEYCVLUUEJJ-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 33.45428400001538 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +69 25 +69.7 5.46875 +101.5 3.90625 +120.2 2.34375 +123.1 10.9375 +124 10.15625 +127.4 14.0625 +135.3 5.46875 +138.9 4.6875 +152.2 10.15625 +174.8 6.25 +185.1 25 +187.3 5.46875 +197.2 5.46875 +199.3 18.75 +203 11.71875 +204.7 3.125 +206.9 11.71875 +210.8 3.90625 +216.7 4.6875 +221.1 7.8125 +228.2 2.34375 +235.2 7.8125 +249 10.9375 +250.4 100 +267.2 67.1875 + +# SampleName = 2-AMINO-1-ETHANOL +# InChI = InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 +# InChIKey = HZAXFHJVJLSVMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399999496 +# MSLevel = MS2 +# IonizedPrecursorMass = 62 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000101100000100010001000011000001100000001100101011110010010000000000000000000000000000 +26.3 0.204918 +42.6 0.163934 +44.1 14.42623 +45.3 2.008197 +61.5 1.352459 +62.1 100 + +# SampleName = g-Butyrobetaine +# InChI = InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 +# InChIKey = JHPNVNIEXXLNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.5547199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001000000100000001001100110100011000000001000001001000001110001111111110010000000000000000000000000000 +38.9 1.476015 +41 11.439114 +43 49.384994 +44.1 15.744157 +45 100 +55.2 0.369004 +58.1 72.878229 +59 5.596556 +60.1 21.340713 +68.9 1.107011 +77.2 0.369004 +86.9 3.01353 +402.3 0.184502 + +# SampleName = 2-AMINO-1-ETHANOL +# InChI = InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 +# InChIKey = HZAXFHJVJLSVMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399999496 +# MSLevel = MS2 +# IonizedPrecursorMass = 62 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000101100000100010001000011000001100000001100101011110010010000000000000000000000000000 +43.2 32.258065 +44.4 100 +61.7 19.354839 +150.4 6.451613 +672.9 12.903226 + +# SampleName = Ethylamine +# InChI = InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 +# InChIKey = QUSNBJAOOMFDIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 46 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000101000000010000000000000001000000000100101011010110000000000000000000000000000000 +14.1 100 +16 35.714286 +16.7 85.714286 +22 100 +23.1 21.428571 +26.1 85.714286 +27.5 50 +28.6 21.428571 +32.3 92.857143 +38.6 35.714286 +41.3 28.571429 +45.7 42.857143 +56.5 28.571429 +76.1 78.571429 +78.5 85.714286 +93.6 50 +110.9 92.857143 +161.9 21.428571 +170.8 35.714286 +177.1 42.857143 +218.9 71.428571 +819.4 50 + +# SampleName = Ethylamine +# InChI = InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 +# InChIKey = QUSNBJAOOMFDIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 46 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000101000000010000000000000001000000000100101011010110000000000000000000000000000000 +14.8 5.46875 +18.3 8.203125 +22.4 5.859375 +23.6 2.734375 +29.1 8.59375 +37.1 1.171875 +46.2 100 +51.3 4.296875 +60.3 3.515625 +75.8 5.46875 +79.4 1.171875 +80.6 0.78125 +83.8 3.515625 +86.4 3.125 +114.7 4.296875 +116.5 4.6875 +132 1.5625 +252.7 0.78125 +292.6 2.34375 +361 5.078125 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +51 5.316973 +65.3 4.294479 +77 100 +78.1 7.361963 +79.1 22.08589 +91.7 0.613497 +95 7.157464 +106.1 84.253579 +106.9 0.613497 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +31.9 0.078401 +40.8 0.0588 +42.2 1.489612 +44 0.333203 +45 0.705606 +55.4 0.588005 +56.1 1.078009 +57.1 14.249314 +58.2 4.174833 +66.8 0.392003 +67.4 0.137201 +69 0.450804 +69.3 0.392003 +71 0.333203 +72.1 0.333203 +73.2 1.685613 +76.9 3.116425 +78.2 0.156801 +79.3 10.446884 +80 1.607213 +80.9 3.586829 +83.4 1.724814 +84.1 1.097609 +84.6 0.176401 +87.8 0.078401 +88.9 0.294002 +91 9.094473 +91.9 0.196002 +93.2 1.940416 +94.1 1.117209 +94.9 1.607213 +95.8 0.588005 +97.3 1.352411 +98.8 0.450804 +99.3 0.254802 +100.2 0.725206 +102.1 5.625245 +102.8 6.585653 +105.1 5.919247 +106 1.646413 +107 100 +108 0.921207 +108.9 11.328891 +110.2 1.705214 +111 0.548804 +113.9 0.117601 +116.8 0.215602 +118 0.509604 +119 4.919639 +120.2 30.282242 +121 2.332419 +122.3 0.666405 +123 14.072913 +124 1.685613 +125.2 0.823207 +127.7 0.137201 +130 1.156409 +131 1.332811 +131.6 0.372403 +133 6.703254 +134.1 2.979224 +134.9 18.639749 +135.8 0.490004 +137.3 5.684045 +138.3 0.450804 +146.3 1.705214 +147.2 0.450804 +148.2 20.266562 +149.4 1.803214 +150 1.666013 +151.3 26.440612 +165.3 0.509604 +166.3 19.443356 +167.1 1.097609 + +# SampleName = Diethanolamine +# InChI = InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 +# InChIKey = ZBCBWPMODOFKDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000100010000100010000101100000100010001011011000001100000001100101011111010010000000000000000000000000000 +11.6 0.093941 +21.7 0.273994 +27.6 0.19571 +40.9 0.187882 +42.2 1.495225 +43.9 5.151088 +44.9 6.309692 +46 0.156568 +55.1 0.078284 +60.1 0.508846 +60.9 0.187882 +62.2 1.972757 +68.1 2.035384 +70 100 +71 0.281822 +71.8 0.43839 +74 1.049006 +85 0.093941 +88.1 85.893221 +88.6 2.098012 +106.1 65.813371 +248.6 0.054799 +271.2 0.023485 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +44.9 14.344262 +45.8 36.47541 +55.2 4.098361 +56.9 2.868852 +59.2 3.688525 +68.8 2.459016 +70.7 1.229508 +72.9 35.655738 +79.1 6.557377 +81.1 5.327869 +83.2 15.57377 +84.2 17.213115 +86.4 3.278689 +89.1 6.557377 +91.5 2.459016 +95 7.377049 +96.9 11.065574 +99.1 1.639344 +100.3 6.967213 +102.1 100 +104.9 85.245902 +105.9 15.57377 +107.3 36.47541 +109.5 5.327869 +111.2 9.42623 +119.9 5.327869 +121 8.196721 +121.8 2.459016 +123 11.47541 +124.3 1.639344 +133.4 4.098361 +135.1 6.147541 +137.2 1.229508 +139.1 3.688525 +147.9 2.868852 +149.1 7.786885 +151.4 19.672131 +152.1 1.639344 +167.1 25.409836 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -208.49496400001044 +# MSLevel = MS2 +# IonizedPrecursorMass = 358 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +55.3 1.463415 +69.2 40.731707 +70.9 14.146341 +72.2 100 +81.1 1.95122 +82 0.731707 +84.1 10.731707 +85.7 1.95122 +86.3 26.585366 +88.1 4.634146 +88.3 1.219512 +89.1 12.926829 +97.3 17.317073 +99 2.439024 +100.9 6.585366 +110.1 1.707317 +111.4 0.731707 +112.1 3.170732 +114 22.926829 +115.4 0.97561 +127 1.219512 +131.9 15.121951 +141.2 1.707317 +144.2 10.97561 +156.4 0.731707 +158.2 3.170732 +164.4 1.219512 +182.9 1.95122 +200.5 4.634146 + +# SampleName = 2,3-Diaminopropionate +# InChI = InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h6H +# InChIKey = PECYZEOJVXMISF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.85349600000256 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000100101000001000010100100010000001100000000011001000010000001100100000100101111111010010000000000000000000000000000 +41.9 100 + +# SampleName = CYCLOHEXYL AMINE +# InChI = InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 +# InChIKey = PAFZNILMFXTMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599999615 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001100000000000010000001100000100010000011000100000000000001101100011010010101000000000000000000000000000 +29 4.248366 +39.3 80.718954 +41.1 74.836601 +50.5 0.980392 +53.1 13.398693 +55.1 100 +67.2 4.248366 +82.9 2.614379 + +# SampleName = Clonidine +# InChI = InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +# InChIKey = GJSURZIOUXUGAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -24.62864799997533 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100110001001100001000100110110001100000111110000010010111011000101001101101011010011101000000000000000000000000000 +50.4 0.042169 +68.2 0.098394 +72 0.014056 +73.8 0.249499 +81 0.038655 +86.2 0.052711 +88.1 0.014056 +91.2 0.439259 +99.1 0.038655 +104.8 0.042169 +106.1 0.01757 +111.6 0.028113 +112.2 0.119479 +114.9 0.014056 +124.2 0.028113 +133.7 0.031627 +143.3 0.010542 +147.7 0.010542 +152.7 0.045683 +156.8 0.028113 +166 0.031627 +170.2 0.411147 +181.2 0.130021 +192.4 0.625505 +195.4 0.17219 +198.2 0.09488 +212.5 0.221387 +213.2 9.435288 +230.1 100 + +# SampleName = Clonidine +# InChI = InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +# InChIKey = GJSURZIOUXUGAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -24.62864799997533 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100110001001100001000100110110001100000111110000010010111011000101001101101011010011101000000000000000000000000000 +44.1 100 +54.9 1.48423 +57.1 1.298701 +59.1 7.050093 +62.7 0.742115 +69.1 10.204082 +69.7 1.113173 +73 0.556586 +74.1 2.226345 +80.7 1.113173 +83.9 1.298701 +88.4 0.371058 +91 12.430427 +93.9 2.411874 +94.9 0.927644 +98.8 1.298701 +108.9 1.669759 +111.2 1.113173 +112.3 1.113173 +113 0.556586 +116.8 2.782931 +118.4 1.855288 +119.3 1.669759 +123.4 0.927644 +124.2 3.339518 +126 2.040816 +126.7 1.298701 +130.8 1.855288 +131.3 2.96846 +131.9 4.45269 +132.9 3.339518 +135.9 5.565863 +139.1 2.411874 +140.2 2.226345 +141 4.081633 +142.3 1.855288 +143.1 2.411874 +144 2.597403 +145.1 4.638219 +151.2 8.719852 +152.8 4.081633 +155.9 0.742115 +157.4 1.298701 +158.4 3.896104 +159 2.96846 +160 21.892393 +161.3 0.742115 +163.8 0.742115 +166.3 1.113173 +166.9 2.597403 +168 10.575139 +169.5 1.113173 +172.1 15.584416 +178.5 2.040816 +185.2 11.502783 +186.2 10.946197 +187.1 20.593692 +194.1 16.512059 +195.4 12.615955 +213 66.233766 +230.2 71.057514 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.4195319999585 +# MSLevel = MS2 +# IonizedPrecursorMass = 288 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +55.5 0.179051 +57.3 1.29812 +61.4 0.089526 +69.3 0.895255 +70.9 1.745748 +77.1 0.537153 +83.1 1.208594 +85 2.641003 +85.5 0.358102 +88.2 0.134288 +88.9 0.984781 +91 1.342883 +93.2 0.223814 +95.2 2.238138 +97.1 1.029543 +99 0.402865 +101.3 0.179051 +103.1 1.700985 +103.4 0.313339 +104.7 0.358102 +107.3 3.312444 +108.8 0.358102 +109.4 0.268577 +111.1 0.581916 +112.9 0.447628 +115 0.223814 +116.8 0.537153 +118.2 0.268577 +119.3 9.623993 +122.9 0.223814 +135.2 1.163832 +137.7 0.671441 +138.4 2.282901 +143.3 4.38675 +144.3 6.580125 +145 1.029543 +146.9 0.223814 +154.8 0.447628 +156.2 0.49239 +157.5 1.119069 +168.1 0.447628 +170.4 0.179051 +172.3 100 +176 0.134288 +182.3 0.716204 +195.2 0.984781 +196.3 1.074306 +197.2 0.447628 +208.4 0.268577 +209.5 0.581916 +210.3 2.999105 +211.1 1.253357 +224.3 4.073411 +226.2 0.716204 +228.1 0.49239 +228.3 0.984781 +229.3 2.775291 +242.1 0.402865 +247.4 0.537153 +252.4 1.119069 +271.2 0.134288 +288.5 0.49239 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.79651599999283 +# MSLevel = MS2 +# IonizedPrecursorMass = 244 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +41 0.063721 +43.2 0.269046 +45.1 0.191164 +55.2 0.835457 +57.3 0.715095 +59.1 0.120363 +61.2 0.177004 +67.1 0.169924 +67.9 0.092042 +68.9 3.207307 +70.3 0.169924 +71.1 0.403568 +72.9 0.396488 +73.5 0.02124 +74.7 0.035401 +77 0.084962 +78.9 0.318607 +80.8 0.092042 +83.3 0.283206 +84.9 0.50269 +87 0.049561 +88.1 0.191164 +91.4 0.113282 +93.1 0.424809 +94.1 2.003682 +95.1 8.057208 +97 0.50269 +105 0.148683 +106.3 0.198244 +106.9 0.311526 +109 0.084962 +109.5 0.113282 +111.4 0.219485 +112.2 100 +118.9 0.049561 +130.8 0.177004 +135.1 0.354007 +141.8 0.042481 +142.9 0.120363 +148.7 0.042481 +151.9 0.446049 +153.1 0.233645 +159.3 0.375248 +168.9 0.035401 +174.1 0.516851 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +45.2 1.459854 +45.9 25.790754 +58.8 2.189781 +68.9 1.459854 +72.9 27.007299 +75.9 2.43309 +77 2.189781 +78.2 1.216545 +83.3 5.596107 +84.7 1.216545 +88.9 12.16545 +91.1 1.703163 +93 2.43309 +97 4.136253 +98.9 1.946472 +99.8 16.058394 +101.9 88.564477 +102.8 0.729927 +104.9 56.447689 +106.2 8.515815 +107 15.571776 +109.1 5.352798 +111 2.676399 +117.4 7.29927 +120 5.109489 +121.2 4.622871 +122.3 9.002433 +123.4 3.163017 +124.2 3.163017 +125.1 1.216545 +131.3 2.676399 +135.1 30.900243 +137.2 2.189781 +139.1 5.839416 +148.8 20.437956 +151.3 2.676399 +166.2 33.819951 +167.2 100 +184.3 16.058394 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.88189599998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 228 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +73.9 0.121244 +81 0.023773 +87.7 0.009509 +94.3 0.007132 +98.9 0.023773 +105.4 0.023773 +106.7 0.016641 +110.1 0.019019 +111.2 0.019019 +112.1 100 +113.4 0.007132 +117 0.637124 +130.3 0.064188 +146.1 0.273393 +152.4 0.099848 +155.3 0.038037 +164.1 0.028528 +169.6 0.009509 +174.4 0.021396 +175.3 0.040415 +177.4 0.014264 +178.5 0.026151 +193.3 0.14264 +196.3 0.045169 +210.2 1.107836 +211.4 1.369342 +212 0.180677 +228.3 18.181818 + +# SampleName = Formiminoaspartate +# InChI = InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = XTPIFIMCFHNJOH-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.68273599999429 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000011000000000001100010100000010000001100000010011001000011000100110100010100100111111010010000000000000000000000000000 +43.7 1.078582 +44.9 13.867488 +45.5 0.46225 +53.6 0.770416 +62.8 1.232666 +69.2 2.003082 +70.1 7.70416 +71.1 60.400616 +72.9 4.006163 +73.2 3.543914 +74 9.861325 +80.9 1.078582 +84.7 2.773498 +87.1 1.848998 +88.1 30.508475 +97 88.751926 +97.9 5.546995 +98.9 14.483821 +100.9 26.810478 +111.6 0.46225 +115.3 100 +116.1 20.338983 +116.8 2.927581 +125.1 9.244992 +126 7.550077 +128.8 1.232666 +134 6.163328 +142.9 85.053929 +144.1 7.70416 +161.1 74.884438 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.0478560000137804 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +73.5 0.517464 +74.8 0.905563 +91.9 0.905563 +99.8 1.811125 +105 1.552393 +107.1 1.034929 +120.9 2.069858 +123.1 0.905563 +140.4 0.388098 +144.7 0.517464 +148.7 0.646831 +157.5 0.646831 +171 1.811125 +181.2 1.681759 +189.9 0.517464 +199.2 5.692109 +213.5 0.905563 +214.3 100 +231.1 47.606727 + +# SampleName = 7-(2,3-DIHYDROXYPROPYL)THEOPHYLLINE +# InChI = InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 +# InChIKey = KSCFJBIXMNOVSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.7809279999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000001000000000010000001001010110110100011011011110110011100110100001001110001100011001111110111010111011111111111111000000000000000000000000000 +83.2 0.071573 +86.2 1.097459 +94.7 0.035787 +96.1 0.095431 +99 0.083502 +102.4 0.047716 +104 0.167005 +104.9 0.167005 +106 0.143147 +111.3 0.035787 +114.8 0.059645 +124.2 1.479184 +131.9 1.550757 +134.2 0.226649 +136 1.037815 +136.8 0.059645 +141.1 1.121317 +143.4 0.381725 +152.3 0.751521 +162.2 0.858881 +170.4 0.930454 +176.3 0.071573 +180.4 4.843135 +181.2 32.625552 +182.5 0.131218 +192.5 0.286294 +193.4 2.50507 +195.2 0.095431 +196.2 0.10736 +198.4 5.284504 +202.4 0.059645 +205.5 0.059645 +207.5 0.512943 +211.3 0.10736 +216.2 0.584516 +219.5 6.882977 +237.4 26.172015 +237.7 0.310151 +255.3 100 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.0478560000137804 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +56.9 13.333333 +70.1 4 +72.4 8 +77.2 100 +84.2 6.666667 +91.1 14.666667 +91.5 16 +95 10.666667 +97.4 4 +100 18.666667 +104.9 10.666667 +109.2 6.666667 +126.1 64 +138.7 2.666667 +141 81.333333 +141.9 28 +158.3 33.333333 +231.2 9.333333 + +# SampleName = 2,6-Diethylaniline +# InChI = InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 +# InChIKey = FOYHNROGBXVLLX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -127.72547999998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000000000000000101000000010000010000101000000001000111100011010111101000000000000000000000000000 +22.4 0.247954 +29.4 0.148773 +41.2 0.297545 +43.2 0.297545 +45.1 0.719068 +55.4 0.694272 +57 0.198364 +59.1 0.173568 +69 1.68609 +70 0.223159 +72 0.148773 +73.2 3.025043 +77.1 5.008678 +79.1 13.31515 +83.4 0.297545 +87.2 0.396727 +87.8 0.148773 +91.2 19.811555 +93.2 3.049839 +94 9.62063 +95.3 0.570295 +96.1 0.27275 +100.5 0.074386 +103.1 12.372923 +104.1 1.14059 +105.1 100 +105.6 10.934788 +115.1 1.115795 +116 0.223159 +117 3.049839 +117.9 1.338954 +119.2 5.058269 +120.1 4.934292 +121.2 6.471609 +122.2 5.231837 +129 0.27275 +131 1.909249 +132.7 0.247954 +133 2.231589 +134.3 3.992065 +148.2 5.355815 +150.2 9.223903 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.4195319999585 +# MSLevel = MS2 +# IonizedPrecursorMass = 288 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +57.5 0.322392 +60.9 0.058617 +68.8 0.117233 +71 0.967175 +81.3 0.087925 +82.8 0.3517 +85.3 0.967175 +95.2 0.615475 +98.7 0.205158 +101.2 0.205158 +103.9 0.381008 +105 0.234467 +106.1 0.146542 +107 1.670574 +109.3 0.293083 +112.9 0.17585 +115.4 0.205158 +117.9 0.117233 +119.3 7.737397 +131.6 0.117233 +135 4.777257 +138.2 2.403283 +144 0.381008 +145 0.146542 +148 0.087925 +153.3 0.3517 +156.1 0.937866 +157 0.381008 +164.9 0.17585 +172.3 100 +174.1 0.234467 +182.3 0.146542 +185.3 0.146542 +193.3 0.17585 +198.2 0.263775 +205.9 0.117233 +210.2 1.025791 +211.5 0.3517 +217.5 0.644783 +221 0.146542 +224.4 1.377491 +226.4 0.293083 +228.5 0.52755 +229.3 13.364596 +235.1 0.3517 +241.9 0.205158 +247.5 1.436108 +252.2 0.381008 +253 0.17585 +270.5 4.36694 +271.5 1.025791 +288.3 3.077374 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.98590800000738 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +56.9 0.118708 +69.2 0.42735 +70.9 0.356125 +81 100 +83 1.068376 +85 0.261159 +91.2 1.044634 +95.2 0.356125 +97.2 0.712251 +98.9 0.332384 +104.9 1.68566 +106.8 0.261159 +110.4 0.14245 +111.2 0.546059 +112.3 0.094967 +113.9 0.094967 +120.9 0.189934 +123.3 0.641026 +125.2 0.189934 +128.8 0.094967 +129.2 0.094967 +131.3 0.047483 +135.2 0.522317 +136.3 1.54321 +137.8 0.213675 +138.9 0.451092 +142.9 0.2849 +145 0.14245 +148.1 23.717949 +153.7 0.071225 +157.2 0.807217 +162.9 0.261159 +163.3 0.783476 +169.1 0.118708 +171.2 0.854701 +173.2 2.018044 +181.2 1.282051 +188.4 5.579297 +198 0.783476 +199.5 6.433998 +216.2 90.693257 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 16.1596760000009 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +42.8 7.042254 +54.8 22.535211 +57.1 43.661972 +58.9 4.225352 +69 19.71831 +71.3 38.028169 +72.8 100 +77.1 4.225352 +81 15.492958 +81.4 4.225352 +83.2 30.985915 +85.1 7.042254 +91.8 4.225352 +105.4 4.225352 +107.4 9.859155 +109.5 8.450704 +111.1 8.450704 +121.5 15.492958 +123 4.225352 +149.3 7.042254 +157.4 5.633803 +166.9 8.450704 +170.3 25.352113 +174.1 50.704225 + +# SampleName = 2-AMINO-1-ETHANOL +# InChI = InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 +# InChIKey = HZAXFHJVJLSVMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399999496 +# MSLevel = MS2 +# IonizedPrecursorMass = 62 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000101100000100010001000011000001100000001100101011110010010000000000000000000000000000 +44 14.551321 +44.7 1.121696 +62 100 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.98590800000738 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +36.2 0.046555 +43.1 0.170701 +53.1 0.341403 +55 0.263811 +57.4 0.418994 +67 0.124146 +69.1 0.729361 +70.9 0.155183 +71.4 0.09311 +72.1 0.09311 +73.3 0.09311 +78.8 0.124146 +81 100 +83.3 0.713842 +85.2 0.155183 +91.3 0.931099 +92.9 0.139665 +94.8 0.201738 +97 0.170701 +105.1 0.869025 +107 0.155183 +109.6 0.232775 +119.4 0.139665 +121.3 0.356921 +122.9 0.217256 +124.8 0.046555 +128.7 0.124146 +129.1 0.124146 +134.9 0.217256 +136 1.536313 +136.6 0.046555 +139.4 0.031037 +143.3 0.232775 +144.9 0.077592 +148 5.865922 +156.4 0.09311 +157.2 0.217256 +161.3 0.108628 +165.5 0.031037 +171.2 0.496586 +173.1 0.636251 +188.4 1.319056 +199.5 1.163873 +216.4 1.086282 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +46.2 13.825758 +57.6 0.473485 +71 0.568182 +76.1 3.409091 +78 2.556818 +79.9 1.799242 +83.2 0.852273 +85 1.515152 +92.7 0.662879 +93.2 1.136364 +94 1.420455 +97.8 1.799242 +100 12.121212 +102.4 3.787879 +105 6.344697 +106.1 2.083333 +107.2 3.219697 +108.9 0.94697 +116.2 1.041667 +117 0.852273 +120 3.977273 +121.2 2.083333 +122.2 25.378788 +123.3 1.515152 +124.1 7.859848 +127.8 0.473485 +130.7 0.473485 +134.2 1.704545 +135.2 32.481061 +137.2 1.041667 +139.3 0.473485 +148.4 0.757576 +149 10.416667 +152.4 23.200758 +166.2 20.359848 +167.1 100 +184.2 63.257576 + +# SampleName = N-Ethylglutamine +# InChI = InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +# InChIKey = DATAGRPVKZEWHA-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799995996 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011101001110011001011011000001100100011100101111111110010000000000000000000000000000 +39.3 0.094313 +41 0.216366 +44 0.144244 +44.4 0.033287 +46 8.393897 +56.3 1.847434 +57.2 0.15534 +58 0.049931 +60.9 0.022191 +62.8 0.083218 +67.9 0.094313 +69 0.893204 +69.9 0.144244 +70.9 0.027739 +72.1 2.130374 +73.8 0.07767 +75.7 0.055479 +80.9 0.072122 +83.3 0.82663 +84.1 100 +85.1 4.127601 +87 0.288488 +88.2 0.144244 +94.1 0.083218 +95 0.249653 +96.4 0.033287 +102 1.897365 +105 0.049931 +111 1.120666 +112.2 1.209431 +113.3 0.088766 +116.4 0.033287 +119.3 0.044383 +129 0.932039 +130.2 3.545076 +132.6 0.022191 +140 0.133148 +142.3 0.022191 +146.4 0.122053 +158.3 6.513176 + +# SampleName = TRIMETHYLENEDIAMINE +# InChI = InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 +# InChIKey = XFNJVJPLKCPIBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 75 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101000001000000000100010000001100000100010000000010000001000100001100101011010010000000000000000000000000000000 +12.9 0.394823 +29.6 0.32902 +34.3 0.197412 +39 0.241281 +41.1 1.22834 +42.8 0.109673 +46.5 0.197412 +52.8 0.570301 +55.3 0.263216 +58.1 100 +75.1 5.659136 +76.6 0.109673 +79 0.32902 +90.8 0.241281 +758.8 0.087739 + +# SampleName = Ethylamine +# InChI = InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 +# InChIKey = QUSNBJAOOMFDIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 46 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000101000000010000000000000001000000000100101011010110000000000000000000000000000000 +14.8 0.19384 +16.1 0.581521 +17.2 0.150765 +18.1 0.624596 +21.9 0.215378 +29.1 0.646134 +38.6 0.323067 +46 100 +68.5 0.258454 +78.3 0.581521 +91.8 0.150765 +155.4 0.258454 +185.4 0.19384 +193.5 0.279991 +201.1 0.107689 +210.2 0.107689 +324.1 0.107689 +442.3 0.043076 +533.1 0.129227 + +# SampleName = 2,4-Diaminobutyrate +# InChI = InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 +# InChIKey = OGNSCSPNOLGXSM-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.50356000000158 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000010101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +40.8 1.217862 +44.2 44.519621 +46.1 1.35318 +56.2 100 +57.1 1.35318 +60.1 0.67659 +61.1 1.488498 +69.2 2.02977 +72.8 1.894452 +73.9 53.315291 +83.2 1.488498 +84.3 10.690122 +84.9 3.788904 +92 0.811908 +102.1 16.508796 +119.2 1.488498 +120.1 0.541272 + +# SampleName = Ethionine +# InChI = InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = GGLZPLKKBSSKCX-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -73.97565599998757 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010001001101010100011001001010000001100000001100101111111110010000000000000000000000000000 +40.9 4.561404 +44.9 5.614035 +46.2 3.859649 +55.1 13.333333 +56.2 62.807018 +57.3 3.859649 +59 8.070175 +65 4.210526 +66.8 2.45614 +69.2 4.912281 +72.8 14.385965 +73.9 18.245614 +74.9 100 +77.1 3.157895 +84.3 4.561404 +84.7 2.807018 +91 14.736842 +92.4 3.157895 +102.8 4.561404 +119.4 16.140351 +128.8 2.45614 + +# SampleName = 2-AMINO-1-ETHANOL +# InChI = InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 +# InChIKey = HZAXFHJVJLSVMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399999496 +# MSLevel = MS2 +# IonizedPrecursorMass = 62 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000101100000100010001000011000001100000001100101011110010010000000000000000000000000000 +42 10.294118 +43.3 7.352941 +44.2 100 +45 75.735294 +61.9 6.617647 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +57.2 0.823396 +68 0.539466 +71.2 4.31573 +81.3 0.113572 +85.1 1.703578 +85.7 0.539466 +96.9 0.113572 +98.8 0.369108 +107.2 8.120386 +109.5 0.056786 +119.2 0.624645 +119.8 0.085179 +122.3 0.113572 +122.9 0.454287 +127.1 0.681431 +128.9 0.141965 +137 17.887564 +140.9 0.397501 +145.1 0.48268 +149.1 1.504827 +151.4 0.141965 +154.1 4.060193 +154.9 0.170358 +159.1 2.0159 +165.3 0.113572 +166.2 6.076093 +172.7 0.170358 +178.5 0.425894 +180.9 0.397501 +181.9 0.227144 +185.9 0.141965 +189.4 0.056786 +191.1 0.170358 +198.1 0.198751 +198.5 0.085179 +199.4 0.141965 +210.8 0.085179 +220.1 0.48268 +225.4 0.255537 +226.3 0.198751 +236.2 0.624645 +239.2 0.170358 +241.6 0.113572 +242 0.198751 +284.7 0.170358 +285.6 0.624645 +302.7 100 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 +# InChIKey = OLXZPDWKRNYJJZ-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527599995452 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +35.8 0.170503 +41 0.383632 +43.1 3.665814 +45.2 0.937766 +52.9 0.127877 +55.2 0.895141 +57.4 9.079284 +59.1 0.852515 +61.4 0.341006 +69.2 4.390452 +71.1 7.1185 +73 5.242967 +77 1.960784 +79 32.139812 +81.3 1.875533 +83.1 2.429668 +91.2 1.278772 +94 1.491901 +99.3 2.216539 +99.9 1.364024 +101.1 1.364024 +103.1 0.511509 +105 8.01364 +106.7 0.468883 +107.4 0.255754 +108.9 1.321398 +111.1 0.426257 +115 0.255754 +117.2 1.193521 +119.1 6.734868 +120.4 0.170503 +123.1 6.990622 +130.1 8.823529 +135.1 0.213129 +136 100 +136.9 0.468883 +141.3 0.085251 +147.1 0.29838 +166 0.639386 +170.7 0.127877 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -181.3367480000352 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +86.1 3.081967 +113.2 8 +130.2 35.147541 +148.4 1.311475 +169.9 0.196721 +170.6 0.327869 +321.4 6.229508 +333.2 0.131148 +361.5 6.491803 +379.5 29.377049 +397.5 100 +544.7 3.344262 + +# SampleName = Desthiobiotin +# InChI = InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 +# InChIKey = AUTOLBMXDDTRRT-JGVFFNPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -139.01843599998642 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000001011100010000001100001000000010101011100011111111001111011000010100110011101100111111110011000000000000000000000000000 +58.2 0.14463 +59.3 0.51001 +63.2 0.083733 +70.8 0.045673 +76.2 100 +80.8 0.045673 +88.8 0.022836 +94.7 0.03806 +98.7 0.106569 +99.5 0.03806 +105.1 0.959123 +109.1 0.114181 +114.2 0.03806 +118.7 0.030448 +120.8 0.03806 +123.1 1.233158 +124.3 0.030448 +132.6 0.03806 +136.4 0.076121 +137.2 0.137018 +138.4 0.03806 +140 0.639415 +144.5 0.068509 +150.3 0.022836 +151 0.114181 +170.1 0.030448 +176.9 0.022836 +179.4 0.487174 +197.2 4.422623 +198.5 14.721778 +215.4 1.111365 + +# SampleName = 5'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = XGYIMTFOTBMPFP-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527600001136 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010110011100010010011110010001000010100001001110011100010101010100111010101110001111111111000000000000000000000000000 +36.1 0.206064 +43.3 0.235502 +45 0.088313 +55.1 0.073594 +57.2 4.16544 +59.2 0.220783 +64.5 0.044157 +69 0.353253 +69.4 0.058875 +71.2 5.401825 +71.8 2.708272 +72.9 2.090079 +77 0.103032 +78.9 8.301442 +81 0.220783 +83.3 0.426847 +87 0.191345 +88 0.117751 +88.7 0.058875 +89.2 0.176626 +91.5 0.588755 +93.8 0.103032 +95 0.220783 +99.3 0.176626 +100 0.897851 +100.8 1.751545 +105.2 2.310863 +106 0.088313 +107 0.147189 +108.8 0.206064 +111.3 0.441566 +114.4 7.639093 +115 0.161908 +116.3 0.073594 +117.3 0.603474 +118.9 0.426847 +119.5 0.044157 +120.8 0.117751 +122.4 0.13247 +123.1 12.996762 +129.3 0.073594 +131.1 1.766264 +133.4 0.176626 +136.2 100 +139 0.117751 +143.3 0.088313 +143.9 0.073594 +147.2 0.103032 +148.8 0.117751 +159.3 0.058875 +160.8 0.176626 +162.8 0.044157 +165 0.044157 +167.3 0.103032 +174.9 0.117751 +179.2 0.574036 +217.3 0.117751 +235.4 1.118634 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -36.9946259999665 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +39.1 1.138952 +43.1 3.189066 +44.2 3.189066 +45.3 1.822323 +52.8 0.911162 +55.1 4.100228 +56 5.01139 +66.8 0.455581 +69 20.95672 +70.1 11.845103 +71.1 9.111617 +72 6.378132 +73 20.95672 +73.7 10.47836 +80.1 1.138952 +81 6.605923 +82.2 56.947608 +84.3 16.856492 +85.1 4.328018 +86.9 1.138952 +99 12.756264 +100.1 21.867882 +100.5 2.277904 +109.1 10.250569 +110 25.740319 +111.1 13.895216 +117.1 7.061503 +118.1 5.922551 +120.5 0.683371 +127.2 77.904328 +128.3 100 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -284.3977799999493 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +258.7 0.123626 +312.2 0.068681 +317.2 0.068681 +326.2 0.041209 +372.3 0.054945 +389 0.041209 +478.1 0.027473 +514.7 100 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.9445160000173 +# MSLevel = MS2 +# IonizedPrecursorMass = 284 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +50.1 0.063701 +68.1 0.098001 +70.8 0.0294 +72.9 0.049 +85.1 0.073501 +86 0.0441 +97.1 0.0588 +98.7 0.132301 +102.7 0.0147 +109.5 0.0245 +114.9 0.122501 +118.7 0.0147 +123 0.0588 +129.3 0.0294 +133.1 0.259702 +135.2 0.328303 +136.8 0.0441 +145.7 0.0294 +149.2 0.098001 +150.3 0.156801 +152.3 100 +152.9 0.068601 +160 0.068601 +163.3 0.0294 +169.9 0.0343 +175 0.0441 +177.8 0.0441 +180.4 0.0147 +199 0.0245 +203.1 0.0294 +204.4 0.0147 +206.3 0.102901 +207.3 0.049 +217.5 0.0245 +221.5 0.0343 +224.3 0.0343 +230.4 0.0245 +234.5 0.0196 +249.3 0.0343 +252.1 0.063701 +266.2 0.0196 +267 0.049 +284.6 0.269502 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = KOSRFJWDECSPRO-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -103.02685199997086 +# MSLevel = MS2 +# IonizedPrecursorMass = 277 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +55 0.177557 +57.2 0.355114 +58.8 0.142045 +69.2 1.882102 +71.2 0.53267 +72 0.177557 +73.6 0.177557 +83.3 0.497159 +84.3 100 +84.9 1.953125 +89.1 0.319602 +96.8 0.284091 +102 27.840909 +105 1.455966 +105.9 0.426136 +111.5 1.420455 +112.2 0.284091 +112.6 0.142045 +113.1 0.24858 +123.3 0.319602 +129.1 3.338068 +130.1 34.872159 +135.9 0.106534 +148.2 19.77983 +148.9 0.390625 +150.4 0.142045 +156.4 0.142045 +165.9 0.177557 +166.9 2.982955 +167.8 0.53267 +171.3 0.284091 +175.3 0.071023 +176.6 0.213068 +190.2 0.639205 +195.4 3.125 +204.7 0.177557 +213.2 1.669034 +241.2 4.048295 +259 0.284091 + +# SampleName = Gramine +# InChI = InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 +# InChIKey = OCDGBSUVYYVKQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000010010110001101001000110001000000100100000110010000000000011000101000111101011010111101000000000000000000000000000 +46 3.905674 +55.9 0.221076 +72.8 0.73692 +76.9 100 +79.4 0.147384 +95.3 5.084746 +101 0.957996 +102.1 5.305822 +102.9 41.046426 +128.2 5.674282 +129.2 0.663228 +130 29.182019 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) +# InChIKey = KOSRFJWDECSPRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -103.02685199997086 +# MSLevel = MS2 +# IonizedPrecursorMass = 277 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +68.1 0.071514 +74.7 0.095352 +75.2 0.11919 +82.9 0.214541 +84.1 0.071514 +87.3 0.071514 +91 0.214541 +95.3 0.071514 +104.9 0.333731 +105.4 0.143027 +108.9 0.047676 +111.5 0.333731 +115.1 0.262217 +122.4 0.691299 +123 0.309893 +128.7 0.524434 +129.5 0.333731 +130.9 0.143027 +132.7 0.095352 +137 0.214541 +143.1 0.166865 +145.7 0.214541 +146.6 0.190703 +147.9 0.190703 +149 0.11919 +156.8 1.144219 +159.3 0.095352 +163 0.214541 +165 0.190703 +167.1 0.190703 +169 0.095352 +170.9 0.405244 +172.7 0.071514 +175.4 0.286055 +186.8 0.90584 +195 0.190703 +198.3 0.333731 +199 1.120381 +200.5 0.214541 +205.2 0.11919 +213.3 1.501788 +215 0.90584 +217.4 6.769964 +219.1 0.11919 +223.1 0.45292 +224.4 0.238379 +228.3 0.262217 +241.3 7.032181 +245.2 1.835518 +258.2 0.071514 +259.3 100 +260.6 8.081049 +277.6 96.042908 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = KOSRFJWDECSPRO-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -103.02685199997086 +# MSLevel = MS2 +# IonizedPrecursorMass = 277 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +55.4 0.487277 +56.2 5.793178 +69.3 0.757986 +71.3 0.378993 +82.9 0.433135 +84.3 100 +85.1 2.869518 +101.9 4.168923 +129.9 1.407688 + +# SampleName = 2,4,5-Trichlorophenoxyacetate +# InChI = InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) +# InChIKey = SMYMJHWAQXWPDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 76.84893999999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +58.8 0.163265 +79 0.163265 +92.6 0.571429 +94.7 0.122449 +96.7 0.285714 +123.4 0.081633 +159 12.938776 +172.9 0.040816 +194.3 0.367347 +195.2 100 +195.7 0.755102 + +# SampleName = Galactosamine +# InChI = InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +41.3 0.82358 +42 0.260078 +43 0.736888 +44.1 9.362809 +45 16.21153 +46.2 1.647161 +54.2 0.173385 +55.1 3.381014 +57.1 9.016038 +58.3 0.736888 +59.1 1.517122 +60 3.5544 +61.1 2.557434 +62.8 0.650195 +68.2 3.294322 +69 6.675336 +70.1 7.412224 +71.1 0.47681 +72 100 +73.2 1.690507 +80 6.762029 +80.8 3.034244 +82.1 0.606849 +83.4 0.910273 +84 8.105765 +85.1 6.025141 +89.2 4.984829 +90.3 0.390117 +94.2 0.173385 +94.9 0.260078 +96.1 29.475509 +97.1 3.250975 +98.1 8.409189 +99 0.303424 +100 0.953619 +101.9 0.563502 +102.4 0.303424 +105 0.47681 +106.9 0.736888 +108.2 1.950585 +109.2 1.647161 +113.8 0.433463 +115.7 0.216732 +116.4 1.040312 +117 0.82358 +119.9 0.390117 +125.9 2.340702 +127.3 0.563502 +127.8 0.953619 +128.9 0.520156 +130 0.996966 +144.3 0.390117 +145.2 0.606849 +146.3 0.82358 +147 0.433463 +148.4 2.080624 +162.1 0.780234 +163.1 0.433463 +165.1 0.216732 +180.4 0.606849 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = KOSRFJWDECSPRO-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -103.02685199997086 +# MSLevel = MS2 +# IonizedPrecursorMass = 277 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +43.1 0.147842 +56.2 1.833235 +57.1 0.325251 +62.7 0.295683 +69.3 1.981076 +84 100 +85 2.040213 +93.1 0.147842 +102 14.872856 +105.2 0.561798 +111.9 0.236546 +114.3 0.236546 +118.2 0.088705 +123 0.059137 +128.8 0.413956 +130.2 10.260201 +130.8 0.35482 +138.9 0.118273 +147.2 0.17741 +148.3 1.833235 +166.9 0.266115 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.56313599997134 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +68 0.65445 +73.7 0.458115 +78 1.636126 +80.6 0.196335 +90.2 0.196335 +97.3 0.458115 +104.8 1.112565 +112.2 7.002618 +121.4 0.850785 +123.3 0.39267 +131.5 0.91623 +135.8 2.683246 +140.6 0.458115 +143.2 0.719895 +146.8 0.458115 +150.3 2.421466 +159.7 0.39267 +161.3 4.581152 +164.3 1.767016 +178 1.570681 +179.3 30.759162 +196.2 100 +214.2 0.850785 + +# SampleName = Na,Na-Dimethylhistidine +# InChI = InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 +# InChIKey = IMOBSLOLPCWZKQ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.05265599998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011010110010110001001011000000010000001100010001111001000010000010100101000111100111111111011000000000000000000000000000 +40.2 0.071858 +43.2 0.017965 +54.7 0.026947 +58.1 9.395491 +66.1 0.089823 +68.4 0.053894 +71.4 0.035929 +72 0.044912 +73.1 0.511991 +76 0.251505 +77.8 0.11677 +80.1 0.035929 +82.1 0.161681 +83 0.673673 +88.9 0.260487 +95 13.13213 +97.2 0.242522 +98.8 0.026947 +101.9 6.305578 +104.9 1.607833 +106.1 0.278451 +107 0.494027 +108.8 0.062876 +109.1 0.098805 +110.9 0.188628 +117.1 0.206593 +120 0.035929 +121.2 0.206593 +122.3 0.386239 +123.2 1.006018 +124.3 0.062876 +127.9 0.026947 +131.2 0.188628 +135.3 0.574868 +135.9 0.053894 +138.3 100 +139.2 0.386239 +140.1 2.685709 +147.8 0.053894 +149 0.520974 +166.2 0.089823 +167.2 2.991108 +184.1 18.898769 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.56313599997134 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +39.7 1.570681 +59.1 5.235602 +69.9 2.617801 +71.9 16.230366 +73.8 15.183246 +80.9 3.664921 +83.2 8.900524 +85 10.471204 +86.8 2.617801 +88.3 3.664921 +91.4 2.617801 +94.8 2.617801 +97.6 4.188482 +101 4.712042 +102.9 8.376963 +104.2 6.282723 +105.1 6.806283 +112.3 59.162304 +114.4 26.17801 +115.2 5.759162 +116.9 1.570681 +119 12.565445 +120.9 8.900524 +123.2 7.853403 +124.1 3.141361 +131.9 100 +132.8 24.08377 +135.7 6.806283 +136.2 3.141361 +137.2 6.282723 +141.8 3.664921 +147.2 2.617801 +150.3 28.272251 +161.3 34.031414 +178.4 15.706806 +179.1 58.115183 +196.1 69.633508 + +# SampleName = Daminozide +# InChI = InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +# InChIKey = NOQGZXFMHARMLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399996094 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000010001000000010001011110000000010001011100001110011101000011000000100100011110000111111110010000000000000000000000000000 +39.1 0.689655 +42 2.068966 +42.8 1.37931 +44.1 100 +45.2 18.068966 +55.3 11.172414 +59.1 15.448276 +60.8 0.965517 +70.1 0.965517 +70.9 0.965517 +71.9 3.724138 +73 3.310345 +82.4 1.517241 +87.2 0.965517 + +# SampleName = Na,Na-Dimethylhistidine +# InChI = InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 +# InChIKey = IMOBSLOLPCWZKQ-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.05265599998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011010110010110001001011000000010000001100010001111001000010000010100101000111100111111111011000000000000000000000000000 +43.3 0.085482 +44.2 0.099729 +44.8 0.185212 +46 0.2422 +56.3 0.199459 +58.1 24.618892 +66.3 0.128223 +67 0.284941 +68.2 3.704231 +68.9 0.099729 +71.3 0.185212 +72.4 0.199459 +72.9 0.341929 +76.8 0.156717 +77.9 0.113976 +80.1 0.113976 +81 0.797834 +82 4.074655 +83.3 2.065821 +84.2 0.712352 +85.9 0.085482 +87.8 0.056988 +90.8 0.071235 +93.1 0.341929 +95.1 100 +95.8 0.755093 +97.2 0.398917 +98.6 0.028494 +102 8.533979 +105 2.991879 +106.1 0.427411 +106.8 0.541388 +109.1 0.2422 +111.1 1.353469 +116.3 0.14247 +121.2 0.669611 +122.1 0.170965 +123.1 10.471577 +127.8 0.028494 +131.7 0.042741 +133 0.14247 +135.9 0.299188 +138.3 52.072945 +148.2 0.085482 +149.1 0.185212 +151.5 0.313435 +167.4 0.840576 +184.1 0.256447 + +# SampleName = Galactosamine 1-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = YMJBYRVFGYXULK-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000101000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +71.9 0.180565 +77.9 0.09849 +96.3 0.049245 +107.8 0.16415 +113.3 0.279054 +117.1 0.13132 +126.1 1.116218 +144.3 0.558109 +155.4 0.147735 +156.2 0.16415 +162.1 100 +170.8 0.06566 +180.3 0.344714 +183.5 0.13132 +184.4 0.311884 +196.9 0.114905 +197.8 0.082075 +200.4 0.246225 +201.5 0.410374 +219.3 0.19698 +223.2 0.049245 +225.2 0.410374 +242.2 0.640184 +243.4 2.199606 +260.2 29.530532 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -411.0619040000074 +# MSLevel = MS2 +# IonizedPrecursorMass = 823 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +370.7 4.060914 +453.7 89.847716 +455.2 2.030457 +471.8 3.553299 +519.9 2.030457 +647.4 18.274112 +684.5 8.629442 +823.7 100 +840.8 8.629442 + +# SampleName = Daminozide +# InChI = InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +# InChIKey = NOQGZXFMHARMLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399996094 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000010001000000010001011110000000010001011100001110011101000011000000100100011110000111111110010000000000000000000000000000 +42.1 1.094276 +42.3 0.252525 +44.2 100 +45.1 33.164983 +54 1.599327 +55.2 14.73064 +55.9 1.094276 +57.8 0.673401 +58.3 2.104377 +59.2 11.363636 +61 11.868687 +69.9 1.262626 +70.8 0.589226 +71.2 1.346801 +72 11.111111 +72.8 8.333333 +82.2 1.599327 +85.5 0.420875 +87.2 4.208754 +100 1.767677 +100.3 1.430976 +115 0.925926 + +# SampleName = Gly-Leu +# InChI = InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 +# InChIKey = DKEXFJVMVGETOO-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -123.3683719999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000001110010000100010000011100101010011001010011000001100100010110101111111110010000000000000000000000000000 +30.3 7.608696 +41 14.130435 +43.2 68.478261 +44.1 89.673913 +55.5 3.804348 +69 12.5 +72.1 3.26087 +79.8 2.717391 +84.4 5.978261 +86.2 100 +112.2 19.565217 +113.2 29.347826 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -411.0619040000074 +# MSLevel = MS2 +# IonizedPrecursorMass = 823 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +453.8 8.119658 +684.5 15.384615 +823.8 61.538462 +832.1 1.709402 +840.7 100 + +# SampleName = 2,4-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 +# InChIKey = CZZZABOKJQXEBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +43.7 0.101461 +44.8 0.405844 +45.7 0.771104 +50.3 0.263799 +55.4 0.324675 +59.1 0.405844 +61.4 0.101461 +63.2 0.162338 +69.1 1.19724 +73.3 0.284091 +76.1 0.101461 +77.1 2.171266 +79.1 7.731331 +79.7 0.223214 +87.3 2.455357 +90.4 0.385552 +92.8 0.162338 +94.9 0.507305 +98.2 0.142045 +102.9 5.580357 +105 45.596591 +105.6 2.069805 +107.1 100 +120.2 1.217532 +121.5 0.669643 +122.2 98.275162 +123.1 1.075487 + +# SampleName = 2,4-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 +# InChIKey = CZZZABOKJQXEBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +44.7 0.359712 +51.1 4.631295 +53.3 0.989209 +60.8 0.134892 +65.2 3.956835 +66.3 0.854317 +68.3 0.134892 +77.1 100 +79 34.892086 +89.4 1.079137 +89.9 0.899281 +90.8 0.359712 +92.4 0.314748 +94.9 6.789568 +102.1 1.348921 +102.9 13.803957 +103.9 0.719424 +105 4.676259 +106.3 40.377698 +107 11.960432 +120.3 0.359712 + +# SampleName = 2,6-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +# InChIKey = UFFBMTHBGFGIHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +44.2 0.305499 +45.3 0.203666 +54.8 1.221996 +62.2 0.407332 +62.8 1.527495 +69.2 3.869654 +76.4 0.407332 +77.2 3.258656 +78.8 7.637475 +87 6.313646 +93.2 1.934827 +94.2 1.527495 +102.9 6.924644 +105.2 87.06721 +105.6 1.323829 +106.9 53.360489 +120 1.629328 +122.2 100 +123.1 1.425662 + +# SampleName = Gly-Leu +# InChI = InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 +# InChIKey = DKEXFJVMVGETOO-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -123.3683719999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000001110010000100010000011100101010011001010011000001100100010110101111111110010000000000000000000000000000 +30.2 0.09571 +45.9 0.36544 +71.7 0.034804 +75.1 0.356739 +81 0.104411 +84.4 0.234926 +86.2 100 +87.4 0.052206 +95.2 0.043505 +98 0.069608 +101.5 0.034804 +113 0.052206 +116.2 0.09571 +126 0.556861 +128.7 0.069608 +132.1 55.851388 +142.9 30.531628 +144 4.080745 +146.9 0.026103 +156.9 0.060907 +171.3 0.574263 +172.1 0.348038 +174.1 0.043505 +189.3 2.157835 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -411.0619040000074 +# MSLevel = MS2 +# IonizedPrecursorMass = 823 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +452.8 1.834862 +453.8 100 +471.2 3.669725 +608.4 2.293578 + +# SampleName = 2,6-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +# InChIKey = UFFBMTHBGFGIHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +39.1 4.081633 +51 20.918367 +53.1 4.591837 +65 7.142857 +76.9 100 +78 2.040816 +78.9 12.755102 +103.3 6.122449 +105.9 17.346939 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +44.2 2.463054 +57.1 9.359606 +70.1 4.926108 +72.9 6.403941 +74.6 0.985222 +81.2 2.955665 +86.8 2.955665 +90.9 55.665025 +93.2 5.418719 +94.1 4.926108 +96.9 2.463054 +98.4 1.477833 +104.9 8.866995 +107.6 5.418719 +109 8.866995 +110.3 37.931034 +117.9 2.463054 +119.1 12.315271 +120.6 2.955665 +125 19.211823 +126.3 1.970443 +133.9 3.448276 +135.2 94.08867 +142.3 32.019704 +148.8 2.955665 +152.2 100 +153.3 11.82266 +162.8 2.955665 +165.4 1.477833 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -346.8859519999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 471 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +131.2 1.41844 +174.8 2.364066 +175.5 1.182033 +267.7 0.945626 +323.4 1.654846 +374.2 1.41844 +453.3 0.472813 +471.7 100 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -258.39368799995555 +# MSLevel = MS2 +# IonizedPrecursorMass = 580 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +88.4 5.109489 +96.7 28.467153 +125.2 3.649635 +147.7 1.459854 +152.2 9.489051 +219.3 67.153285 +244.1 16.058394 +259.1 11.678832 +261.3 100 +318.2 2.189781 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 125.53485200004388 +# MSLevel = MS2 +# IonizedPrecursorMass = 434 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +113.8 0.1287 +133.7 0.2574 +145.9 0.707851 +217.6 0.579151 +218.2 0.836551 +226 0.579151 +251.3 0.2574 +263.2 0.514801 +264 0.3861 +283.1 0.2574 +302.3 0.643501 +305 0.2574 +319.5 2.702703 +342.2 0.32175 +352.2 0.2574 +355.6 0.19305 +357.7 0.32175 +367 0.2574 +374 0.900901 +381.5 1.930502 +388.3 2.574003 +390.3 0.32175 +399.2 0.32175 +412.8 0.3861 +417.4 4.182754 +434.2 100 + +# SampleName = D-Glu +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = WHUUTDBJXJRKMK-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799999578 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +56.3 0.435305 +56.9 0.405284 +58.4 0.075053 +66.6 0.105074 +68.9 0.390273 +71.2 0.360252 +74.1 0.690483 +75.1 0.210147 +84.2 100 +85.1 3.707595 +86.8 0.120084 +88.4 0.420294 +95.1 0.345242 +100 0.195137 +102.1 28.249775 +111.9 0.480336 +113.1 2.776944 +130.2 12.593816 +130.9 0.450315 +148 2.37166 + +# SampleName = 3,5-Diiodo-tyrosine +# InChI = InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 +# InChIKey = NYPYHUZRZVSYKL-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 125.53485200004388 +# MSLevel = MS2 +# IonizedPrecursorMass = 434 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +106.3 2.453988 +118.9 1.840491 +133.8 4.907975 +139.1 1.840491 +161 4.907975 +168.2 5.521472 +220 6.134969 +233.8 10.429448 +243.9 3.067485 +246.6 3.680982 +248.1 3.680982 +260 7.97546 +261.1 66.871166 +262.9 2.453988 +271.9 14.723926 +272.5 5.521472 +283.9 1.840491 +290.2 33.128834 +290.5 8.588957 +370.6 3.067485 +371.1 4.907975 +375.2 26.380368 +388.2 100 +417.2 4.294479 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.98590800000738 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +53.3 16.901408 +55.3 1.152369 +65 0.256082 +68.8 0.640205 +77.3 0.448143 +79.8 0.256082 +81.2 100 +91.3 0.448143 +94 0.384123 +119 1.856594 +121 0.576184 + +# SampleName = D-Glu +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = WHUUTDBJXJRKMK-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799999578 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +68.8 0.065495 +70.7 0.163738 +74 0.753193 +74.8 0.742277 +75.8 0.152822 +81.2 0.13099 +84.1 6.593167 +85.1 0.185569 +87.8 0.229233 +88.2 0.371139 +95 0.087327 +97.7 0.054579 +98.9 0.251064 +102.1 11.898264 +112 0.567624 +113.2 3.896954 +116.1 0.305643 +130 25.248335 +131.2 6.036459 +148 100 + +# SampleName = 2-Deoxystreptamine +# InChI = InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6- +# InChIKey = DTFAJAKTSMLKAT-JDCCYXBGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000010001000011100010100000010000001100000000010001100010100000100110010101110011111010111000000000000000000000000000 +56.3 0.13289 +56.9 0.110742 +57.2 0.155039 +60.1 0.143965 +61.7 0.033223 +67.1 0.166113 +67.9 1.284607 +69 0.21041 +72.2 0.177187 +74 0.077519 +74.3 0.044297 +77.2 0.155039 +80.2 0.099668 +82.1 0.509413 +84.3 1.727575 +85.3 0.664452 +88.6 0.066445 +91.2 0.3433 +91.9 0.265781 +95 0.044297 +99.8 0.066445 +101.2 1.495017 +102.2 0.775194 +106.1 0.077519 +109 0.13289 +110.4 1.849391 +114.2 0.431894 +117.2 0.265781 +118.4 0.166113 +127.1 0.188261 +128.1 100 +130.4 0.143965 +131.8 0.088594 +146 87.929125 +162.9 0.155039 + +# SampleName = Tartronate +# InChI = InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) +# InChIKey = ROBFUDYVXSDBQM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1.4027720000058252 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +31.8 0.100402 +36.6 0.100402 +42.2 0.368139 +43.1 0.200803 +45.1 0.334672 +46.9 0.535475 +57.3 21.854083 +59 100 +72.7 1.07095 +74.4 0.267738 +75.2 2.576975 +79.5 0.167336 +95.9 3.647925 +119.3 1.271754 + +# SampleName = GLYCINE +# InChI = InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) +# InChIKey = DHMQDGOQFOQNFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100000000011001000011000001100000000100101111111010010000000000000000000000000000 +11 39.473684 +18.6 18.421053 +23.5 36.842105 +24.6 23.684211 +30.1 28.947368 +44.2 18.421053 +51.7 100 +58.7 15.789474 +67 21.052632 +81.7 31.578947 +96.6 7.894737 +99.3 68.421053 +105.3 10.526316 +119.5 10.526316 +148.6 10.526316 +159.6 18.421053 +217.5 10.526316 +245.8 18.421053 +287.5 50 + +# SampleName = D-Glu +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = WHUUTDBJXJRKMK-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799999578 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +41 0.942569 +43.2 0.263043 +55.3 0.109601 +56.2 7.781675 +57.1 0.723367 +58.1 0.153441 +66.9 0.394564 +69.9 0.153441 +71 0.504165 +73.9 0.526085 +74.6 0.087681 +79.7 0.087681 +84.1 100 +84.9 3.879877 +88.1 0.153441 +95.2 0.263043 +102.2 3.529154 +112 0.263043 +113.1 0.416484 +130.5 0.109601 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.41817999996192 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +41 0.569948 +43.9 0.082902 +56.3 3.958549 +69 0.093264 +69.3 0.051813 +73.6 0.124352 +73.8 0.227979 +83.3 0.11399 +84.2 100 +84.9 1.295337 +86.9 0.062176 +88 0.062176 +95.3 0.093264 +100.9 0.093264 +101.9 0.994819 +112.3 0.072539 +129.9 2 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.9445160000173 +# MSLevel = MS2 +# IonizedPrecursorMass = 284 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +42.8 0.713154 +44.9 0.316957 +55.4 1.584786 +57.1 2.733756 +58.8 0.316957 +61.1 0.673534 +69.1 1.545166 +70.9 1.743265 +73.1 1.426307 +79.9 0.356577 +82.2 1.030111 +85 0.792393 +98 0.356577 +98.9 0.435816 +102.6 0.277338 +104.8 0.237718 +107.1 1.862124 +109 3.526149 +110.1 33.280507 +115.2 0.237718 +128 0.515055 +134.4 3.36767 +135.3 100 +150.2 0.158479 +151 0.277338 +152.3 62.044374 +153.1 5.031696 + +# SampleName = D-Glu +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = WHUUTDBJXJRKMK-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799999578 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +40.9 6.390977 +43.1 0.93985 +56.3 47.274436 +57.3 1.691729 +74.2 0.93985 +84.1 100 +85.4 3.289474 +102 0.37594 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 +# InChIKey = OLXZPDWKRNYJJZ-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527599995452 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +40.9 3.501946 +43.1 10.700389 +45 5.447471 +57.1 16.536965 +67.1 1.945525 +69.1 9.727626 +71.1 5.642023 +72.7 8.171206 +76.8 24.513619 +79 66.731518 +80.8 2.918288 +83.2 4.474708 +91.8 2.529183 +92.4 1.750973 +93.2 0.583658 +94.1 9.533074 +95 3.891051 +102.8 0.972763 +105.3 12.062257 +107.3 2.140078 +109.1 5.058366 +116.8 0.389105 +119.2 48.44358 +123 2.529183 +129.9 14.007782 +136.2 100 +165.9 0.389105 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.41817999996192 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +41.1 5.063996 +43.8 0.556483 +56.2 35.559265 +66.2 0.556483 +68.2 0.278242 +69.3 0.278242 +73.7 1.224263 +84.3 100 +84.9 1.279911 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -181.3367480000352 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +68.2 2.155172 +69.3 26.293103 +71.1 5.172414 +72.1 50.431034 +84.4 2.155172 +86 100 +95 4.741379 +104.1 3.017241 +113.4 15.948276 +130.2 18.534483 +134.7 3.017241 +228.9 0.862069 +287.5 2.586207 +306.3 6.465517 +321.4 49.137931 +333.3 15.086207 +346.4 58.62069 +351.6 3.87931 +361.3 47.413793 +364.6 2.586207 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.9445160000173 +# MSLevel = MS2 +# IonizedPrecursorMass = 284 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +40.7 0.062073 +42.7 0.173805 +55.2 0.422098 +57.1 1.055245 +59.2 0.124146 +60.9 0.136561 +69 0.794538 +71 0.235878 +72.9 0.831782 +85.2 0.670391 +86.9 0.049659 +97.1 0.198634 +97.8 0.062073 +102.7 0.049659 +105 0.111732 +107.1 0.173805 +109.1 1.25388 +110.3 7.299814 +115.4 0.062073 +119.2 0.062073 +123 0.049659 +128.2 0.198634 +133.2 0.099317 +133.8 0.459342 +135.1 25.599007 +136.3 0.074488 +149.9 0.285537 +151.2 0.260708 +152.2 100 +153.2 2.147734 +164 0.086903 +170 0.037244 +192.6 0.037244 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799996736 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +56.1 0.731856 +57.1 0.426916 +59.2 0.365928 +68.9 0.996137 +70.9 0.853832 +72.3 0.081317 +73.8 0.508233 +74.7 0.060988 +80.9 0.630209 +83.4 0.162635 +84.2 100 +85 9.595446 +88.2 0.650539 +88.6 0.264281 +95.3 0.548892 +99 0.406587 +101.9 29.497865 +113.1 15.856881 +116.1 0.121976 +130 11.811344 +131 0.813173 +148.3 2.195568 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.31708399998479 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +42.9 3.305785 +55.8 11.570248 +74.1 100 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 171468.23144695463 +# MSLevel = MS2 +# IonizedPrecursorMass = 343 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +59.2 0.137969 +79 8.830022 +97 100 +98.9 0.496689 +107.3 0.151766 +112.4 0.124172 +120.7 0.082781 +124.2 10.389073 +130.9 0.220751 +132.1 0.551876 +138.3 0.082781 +146.3 0.165563 +147.1 6.939845 +152.7 0.068985 +156.6 0.068985 +160.3 0.151766 +162.9 0.165563 +172.7 0.124172 +176.8 0.068985 +184.3 0.193157 +184.7 0.096578 +187 0.137969 +189.1 0.096578 +200.8 0.068985 +204.5 0.234547 +207 0.289735 +211.2 1.007174 +218.1 0.165563 +222.2 9.699227 +228 0.082781 +229.8 0.17936 +242.9 0.096578 +245.4 15.811258 +260.8 0.331126 +265 0.027594 +283.6 0.262141 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.7681159999629 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +30 8.270677 +45 3.759398 +56 1.503759 +69.7 6.766917 +71.1 1.879699 +72.2 1.12782 +73.7 2.631579 +76 100 +88.6 24.06015 +116.2 1.879699 + +# SampleName = Glucosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-QZABAPFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +29.9 4.444444 +41.1 19.259259 +42.2 13.333333 +43.1 17.777778 +44.1 73.333333 +45.2 62.962963 +46.2 100 +53.3 8.148148 +55.1 18.518519 +56.3 42.962963 +56.9 12.592593 +58.3 8.888889 +60.2 59.259259 +67.4 10.37037 +69 54.814815 +70.1 12.592593 +72 50.37037 +78.1 8.888889 +80.9 1.481481 +83.9 11.111111 +85 5.925926 +95.8 2.962963 +115.3 6.666667 + +# SampleName = Glucosamine 6-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 +# InChIKey = XHMJOUIAFHJHBW-IVMDWMLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000001000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +71.3 1.596806 +72 2.59481 +80.3 0.798403 +84.3 7.784431 +95.3 0.798403 +97.9 11.776447 +99 3.792415 +100.2 0.399202 +102.9 1.397206 +108 12.774451 +108.4 9.780439 +113.3 3.393214 +119.7 0.798403 +121.9 0.598802 +126 100 +131.4 0.798403 +135 2.59481 +144.2 40.518962 +162 1.796407 +166.1 0.798403 +189.4 2.195609 +197 1.197605 +198.2 1.197605 +200 7.38523 +201.2 89.421158 +206.3 37.325349 +206.7 0.998004 +211.4 1.796407 +219.2 1.397206 +222.1 2.794411 +224.3 12.974052 +225.3 2.59481 +242.5 7.185629 +243.2 7.984032 +260.3 3.992016 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.9445160000173 +# MSLevel = MS2 +# IonizedPrecursorMass = 284 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +67.9 0.35214 +71.8 0.023476 +78.4 0.023476 +86.1 0.305188 +132.2 0.039127 +133.9 0.039127 +136.5 0.054777 +148.7 0.070428 +150.1 0.399092 +152.1 100 +161.5 0.015651 +163.9 0.086079 +168.3 0.031301 +170 0.078253 +175.2 0.054777 +177.3 0.054777 +206.1 0.109555 +208 0.101729 +211.4 0.039127 +219 0.054777 +220.1 0.203459 +220.7 0.070428 +224.1 0.148681 +224.4 0.11738 +229.5 0.046952 +230.1 0.023476 +235.3 0.125205 +237.4 0.062603 +238 0.093904 +242.2 0.039127 +249.3 0.203459 +252.2 0.305188 +265.9 0.078253 +266.9 0.039127 +267.3 0.735582 +284.5 83.989358 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.7681159999629 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +50 0.303337 +55.3 0.303337 +69 0.404449 +69.9 0.075834 +73 2.60364 +73.9 0.859454 +76.1 69.91911 +78.9 0.227503 +83.1 6.749242 +84.4 0.050556 +87 2.199191 +88.1 2.755308 +100.8 1.086957 +105 7.0273 +114.9 4.095046 +116.2 9.858443 +133.1 100 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 171468.23144695463 +# MSLevel = MS2 +# IonizedPrecursorMass = 343 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +59.1 0.271985 +78.8 100 +80.3 0.120882 +95.7 0.151103 +97.1 90.208522 +99.1 0.815956 +107.1 0.543971 +120.1 0.151103 +124.2 5.318827 +132.1 2.357208 +138.5 0.120882 +147.3 19.854941 +170 0.090662 +173.6 0.120882 +183.9 0.181324 +211.1 0.453309 +228.6 0.060441 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799996736 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +41.2 11.627907 +42 4.069767 +55 4.069767 +56.2 100 +81.2 5.232558 +84.2 41.860465 +99.1 4.069767 + +# SampleName = DIMETHYLAMINE +# InChI = InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 +# InChIKey = ROSDSFDQCJNGOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 46 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000010000001000000000000000000100000000010000000000000000000000000110100001010110000000000000000000000000000000 +11.6 3.225806 +13.6 4.83871 +18.3 12.365591 +20.7 3.763441 +21.2 6.451613 +28.6 5.913978 +29.9 39.784946 +31.1 13.44086 +40.9 9.139785 +44.9 7.526882 +46 100 +50.5 5.376344 +54.6 4.83871 +61.4 5.913978 +67.7 8.064516 +70.3 5.913978 +72 2.150538 +73.3 3.225806 +100.3 2.688172 +106.2 2.688172 +128.5 2.150538 +134.9 2.150538 +171.6 1.075269 +189.2 4.301075 +258.2 4.301075 +286 1.612903 +325.8 6.989247 +459.4 4.83871 +552.8 9.677419 +596.5 4.83871 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.7681159999629 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +30 0.742207 +48.1 0.544285 +59.2 0.445324 +59.8 0.197922 +69.8 0.692726 +71.1 0.395844 +73.1 2.671945 +74 1.434933 +76 100 +77.1 0.098961 +87.3 2.276101 +88.2 5.294409 +101.2 0.395844 +104.9 0.346363 +115.2 0.296883 +116.3 4.651163 +133.2 1.484414 + +# SampleName = Glucosamine 6-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 +# InChIKey = XHMJOUIAFHJHBW-IVMDWMLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000001000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +78 0.452489 +99.2 0.271493 +108.7 0.633484 +113 1.447964 +126.2 15.565611 +133.8 0.271493 +144.2 14.298643 +145.1 0.81448 +162.3 0.271493 +166.1 0.452489 +170.9 0.180995 +184.1 0.723982 +200.3 15.746606 +201.2 11.945701 +206 8.959276 +207 0.271493 +222 2.624434 +224.1 20.090498 +225.3 3.167421 +227.7 0.633484 +242.2 40.723982 +243.3 70.769231 +260.3 100 + +# SampleName = b-Guanidinopropionate +# InChI = InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h8H,5-6H2 +# InChIKey = KMXXSJLYVJEBHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001000001100000100100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +30.3 0.753466 +40.9 0.301386 +43.2 5.3044 +44 0.241109 +45.2 0.843882 +55.1 11.603376 +60.1 14.737794 +61.2 0.994575 +68.9 3.76733 +70.1 1.084991 +72.1 100 +73 13.743219 +79.2 0.150693 +79.8 0.120555 +83.6 0.180832 +86 1.687764 +90 4.068716 +97.2 4.43038 +98.1 0.542495 +100 0.21097 +114 1.506932 +115.1 1.748041 +132 1.11513 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.7681159999629 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +29.8 28 +59.2 12 +68.3 16 +72.9 44 +73.4 12 +76.2 100 + +# SampleName = 4-Sulfobenzoate +# InChI = InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12) +# InChIKey = HWAQOZGATRIYQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 13.681707999978698 +# MSLevel = MS2 +# IonizedPrecursorMass = 201 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000001000100000100000000001101000110000100110001010101000100101001111000000000000000000000000000 +65.3 2.201622 +78.9 2.549247 +80 64.19467 +81 1.506373 +92 0.695249 +93.3 100 +97.3 0.463499 +157.3 0.811124 + +# SampleName = (2R,3S)-2,3-Dimethylmalate +# InChI = InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1 +# InChIKey = WTIIULQJLZEHGZ-AWFVSMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.09942000000024 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000010000000000000000000000100000000001001000010000100110000010010010100101100010000000000000000000000000000 +43 2.452316 +45.1 2.724796 +56.8 3.542234 +60.9 29.700272 +68.1 1.362398 +71.1 46.866485 +72.8 0.817439 +81.2 1.362398 +82.3 1.362398 +84 4.087193 +84.8 7.356948 +86 1.907357 +99.1 5.449591 +99.3 1.362398 +101.8 6.26703 +102.9 100 +110.3 6.53951 +113.2 37.057221 +114.4 6.811989 +117.3 3.814714 +120.4 0.817439 +128.2 3.542234 +131.1 4.359673 +131.9 2.724796 +146.4 3.542234 +163.3 15.258856 + +# SampleName = Gramine +# InChI = InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 +# InChIKey = OCDGBSUVYYVKQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000010010110001101001000110001000000100100000110010000000000011000101000111101011010111101000000000000000000000000000 +45.9 1.761053 +60.1 0.027806 +71 0.166837 +74.1 0.120493 +78.4 0.111224 +78.9 0.101956 +83.1 0.481972 +85.1 0.037075 +88.1 0.185374 +89 0.083418 +96.8 0.092687 +98.5 0.07415 +101.8 0.055612 +103.2 0.046343 +107 0.120493 +110.7 0.101956 +115.1 0.13903 +120.8 0.250255 +122 0.129762 +129.3 0.064881 +130 100 +140.4 0.148299 +142.8 0.685884 +157.3 0.417091 +158 4.393364 +175.1 31.847252 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -23.959952000041085 +# MSLevel = MS2 +# IonizedPrecursorMass = 296 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +57.4 6.216424 +68.9 1.074444 +73.6 0.844206 +81 0.844206 +84.1 0.153492 +87.1 0.690714 +88.9 0.690714 +90.2 0.690714 +95.9 3.069839 +97.3 0.537222 +102.5 0.230238 +104.9 0.306984 +107 0.537222 +109.2 1.995395 +117.3 0.460476 +121 2.839601 +125.9 0.690714 +131.1 0.230238 +134.2 0.38373 +149.3 67.6132 +170.1 0.613968 +180.1 2.532617 +211.5 0.230238 +214.2 100 +215.2 23.254029 + +# SampleName = 2,6-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +# InChIKey = UFFBMTHBGFGIHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +36 0.864074 +50.2 8.806913 +53.6 0.099701 +54.8 0.099701 +60.8 0.232635 +63.3 1.82785 +69.3 0.997009 +72.9 0.265869 +76.2 1.46228 +81.1 0.564972 +85.5 0.166168 +87.2 4.818877 +90.2 0.830841 +103.8 0.797607 +104.9 10.036557 +106.8 1.163177 +122.2 100 +123.4 0.132935 + +# SampleName = Sedoheptulose 7-phosphate +# InChI = InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16) +# InChIKey = JDTUMPKOJBQPKX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -33.00730999995949 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +59.2 17.03163 +72.8 1.216545 +79.2 100 +85 0.973236 +95.8 0.973236 +96.8 68.126521 +125.1 2.189781 +131.1 0.486618 +209.1 1.216545 +210.2 6.812652 + +# SampleName = DIMETHYLAMINE +# InChI = InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 +# InChIKey = ROSDSFDQCJNGOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 46 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000010000001000000000000000000100000000010000000000000000000000000110100001010110000000000000000000000000000000 +11.4 0.15403 +14.1 0.085572 +16.6 0.051343 +18.1 0.188259 +19.4 0.256717 +22.4 0.051343 +24.7 0.171145 +37.1 0.068458 +39 0.059901 +41.3 0.059901 +42.7 0.059901 +44.8 0.085572 +46 100 +53.4 0.077015 +55.7 0.077015 +62 0.102687 +64.2 0.059901 +75.5 0.068458 +79.1 0.017114 +82.8 0.059901 +88.8 0.085572 +133.6 0.025672 +236.9 0.068458 +255.3 0.034229 +302.1 0.265275 + +# SampleName = Taurolithocholic acid +# InChI = InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +# InChIKey = QBYUNVOYXHFVKC-GBURMNQMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -294.56854000005706 +# MSLevel = MS2 +# IonizedPrecursorMass = 482 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +96.9 0.141614 +123.9 0.091038 +130.7 0.050577 +207.4 0.070807 +216 0.121384 +275.2 0.040461 +365.6 0.050577 +482.5 100 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -85.82843200002799 +# MSLevel = MS2 +# IonizedPrecursorMass = 292 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +42.3 0.017141 +59 0.039997 +66.1 0.014284 +67.5 3.348284 +68 100 +74.3 0.12856 +79.3 0.028569 +86.9 0.079993 +89.1 0.031426 +95.1 0.054281 +95.4 0.014284 +96.9 0.014284 +100.7 0.039997 +111 1.219895 +115 0.014284 +124.9 0.014284 +127 4.499614 +131 0.682799 +134 0.022855 +141.9 0.011428 +144.5 0.034283 +146.4 0.031426 +148.9 0.031426 +152.2 2.862612 +164.1 0.085707 +172.7 0.025712 +178.2 0.205697 +180.7 0.059995 +181 0.21141 +187.9 0.025712 +190.1 0.005714 +207.1 0.014284 +209 0.039997 +211.3 0.328543 +234.7 0.028569 +237.3 0.022855 +247.5 0.074279 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799996736 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +41.1 0.899183 +43.1 0.13624 +55.3 0.299728 +56.3 7.847411 +57.1 0.844687 +67.3 0.299728 +68.7 0.217984 +69.1 0.572207 +71.1 0.463215 +72.9 0.190736 +74.1 0.490463 +81.2 0.163488 +84.1 100 +84.9 9.346049 +88 0.326975 +98.8 0.653951 +101.8 2.833787 +113.1 0.762943 +130.2 0.163488 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -36.9946259999665 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +57.1 0.632467 +70.7 0.913563 +73.1 1.054111 +80.8 4.356992 +82.1 2.389318 +99.2 8.151792 +100.3 8.011244 +110.4 0.35137 +113 0.140548 +117.2 34.645116 +118.1 27.477161 +127.2 91.215741 +128.1 100 +143.2 0.210822 +145.1 12.43851 +145.6 2.178496 +146.5 0.210822 +163.3 38.86156 +170.9 0.210822 +197.1 0.281096 +207.3 0.702741 +225.9 0.421644 +229.3 0.562193 +244.1 3.162333 + +# SampleName = D-Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = ZDXPYRJPNDTMRX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.41817999999034 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +72.2 0.01776 +73.9 0.097682 +83.4 0.337448 +84.2 100 +88.2 0.088802 +102 1.136666 +111.9 0.088802 +115 0.053281 +118.4 0.044401 +128.7 0.142083 +130 63.999645 +147.1 0.177604 +168.6 0.053281 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -36.9946259999665 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +43.2 16.494845 +44.2 5.154639 +46.2 8.247423 +55.1 40.206186 +56 32.989691 +69.1 59.793814 +69.9 31.958763 +71.2 19.587629 +72.3 9.278351 +73.3 43.298969 +74 34.020619 +74.4 3.092784 +80.8 16.494845 +82.1 79.381443 +83.5 13.402062 +84.1 43.298969 +85.1 28.865979 +100.1 12.371134 +109.4 24.742268 +110.2 100 +111 63.917526 +118.6 5.154639 +127 87.628866 +128.1 71.134021 + +# SampleName = Taurolithocholic acid +# InChI = InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +# InChIKey = QBYUNVOYXHFVKC-GBURMNQMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -294.56854000005706 +# MSLevel = MS2 +# IonizedPrecursorMass = 482 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +96.8 0.1422 +130.9 0.083647 +132.5 0.033459 +199.9 0.033459 +216.3 0.117106 +222.3 0.058553 +245.3 0.217482 +245.7 0.025094 +264.9 0.075282 +308.7 0.016729 +333 0.041824 +351.3 0.050188 +482.5 100 + +# SampleName = 7-(2,3-DIHYDROXYPROPYL)THEOPHYLLINE +# InChI = InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 +# InChIKey = KSCFJBIXMNOVSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.7809279999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000001000000000010000001001010110110100011011011110110011100110100001001110001100011001111110111010111011111111111111000000000000000000000000000 +80.9 0.01067 +82.6 0.03201 +104.1 0.049794 +104.6 0.085361 +114.8 0.014227 +120.4 0.01067 +124 0.46237 +132.1 1.227059 +133.2 0.024897 +141.2 0.505051 +161.9 0.014227 +164.9 0.014227 +181.3 0.384123 +190.9 0.028454 +193.5 0.02134 +195.3 0.049794 +197.1 0.017783 +197.9 0.035567 +202.4 0.046237 +205.1 0.131598 +216.5 0.03201 +217.5 0.014227 +219.6 0.117371 +220.2 0.117371 +223.5 0.03201 +237.2 0.867833 +238.5 0.369896 +255.3 100 + +# SampleName = L-(+)-Tartrate +# InChI = InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 +# InChIKey = FEWJPZIEWOKRBE-JCYAYHJZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +34.9 2.040816 +41.2 60.204082 +43.2 100 +44.9 44.387755 +57.3 13.77551 +58.1 4.081633 +59.2 32.653061 +69 7.653061 +73.1 77.040816 +92.2 3.061224 + +# SampleName = D-Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = ZDXPYRJPNDTMRX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.41817999999034 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +49.8 0.035697 +54.9 0.029207 +63.9 0.009736 +68.7 0.016226 +73.7 0.029207 +78.2 0.032452 +83 1.440857 +84.2 1.823787 +85.4 0.00649 +88.8 0.009736 +92.8 0.019471 +97.8 0.019471 +100.7 0.019471 +101.7 0.048678 +102.2 0.032452 +111.9 0.022716 +112.3 0.029207 +115.4 0.081129 +128.8 0.084374 +130.1 100 +147.3 1.752393 +148.2 0.240143 +152.8 0.009736 + +# SampleName = N-Glycolylneuraminate +# InChI = InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 +# InChIKey = FDJKUWYYUZCUJX-AJKRCSPLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.1718080000087 +# MSLevel = MS2 +# IonizedPrecursorMass = 326 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000010000111100001010001001100011100011110010010001011111111010111000000000000000000000000000 +45.7 0.900901 +56.8 0.600601 +76.1 0.900901 +78 5.105105 +82.2 6.906907 +85.2 2.102102 +89.4 2.702703 +99.2 2.702703 +100.1 100 +102.8 2.402402 +103.8 0.900901 +105.3 6.306306 +110.3 1.501502 +115.2 1.801802 +117.1 9.90991 +120.6 4.504505 +121.2 1.801802 +122.1 10.21021 +123.4 3.303303 +129.3 2.102102 +131 3.303303 +131.7 1.501502 +135 7.507508 +140.8 1.201201 +142.8 1.201201 +143.2 0.900901 +149.3 2.102102 +150.5 1.201201 +151.5 1.501502 +154 2.402402 +163.1 1.201201 +165 0.900901 +167 5.705706 +175.2 7.507508 +177.7 0.900901 +179.1 9.309309 +183.4 10.810811 +185.3 6.006006 +188 2.102102 +189.3 1.801802 +193.1 2.402402 +196.3 2.702703 +197.4 7.207207 +197.9 1.501502 +204 0.900901 +214.2 2.402402 +214.4 1.501502 +215.2 3.903904 +221.2 1.201201 +232.2 5.105105 +236.9 1.501502 +241 2.402402 +248.1 5.405405 +249.4 2.702703 +251 0.900901 +254.1 2.102102 +259.1 3.003003 +272.2 7.207207 +273.6 1.801802 +277.7 24.024024 +290.6 25.525526 +291.7 6.906907 +309.3 11.411411 +309.8 1.501502 +326.4 9.309309 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 131451.39670795464 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +37.3 0.153315 +44.7 0.030663 +59.1 0.620928 +83.1 0.045995 +85.3 0.045995 +87 0.475278 +95.1 0.107321 +111 0.34496 +112.3 0.214642 +114.4 0.038329 +131.8 0.022997 +136.7 0.084323 +139.8 0.038329 +140.9 0.114987 +144.5 0.061326 +146.3 0.130318 +147.1 100 +165.3 0.130318 +169 0.030663 +171.5 1.778459 +175.2 0.022997 +178.9 0.05366 +179.5 0.022997 +187.2 0.107321 +195.6 0.030663 +199.5 0.352626 +201.2 0.061326 +203 0.068992 +216.7 0.045995 +233.1 39.85435 +263.3 3.449598 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -186.4221280000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 528 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +71.9 8.465608 +85.9 7.407407 +95.4 2.116402 +112.9 7.936508 +130.4 14.285714 +167 1.058201 +189.3 8.994709 +197.1 14.285714 +241.4 8.465608 +244.5 3.703704 +321.4 100 +362.9 3.703704 + +# SampleName = Valproate +# InChI = InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) +# InChIKey = NIJJYAXOARWZEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -107.75375200000781 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000000001000101100100001001011000000000100000001010000110101100010000000000000000000000000000 +59.3 0.010822 +61.1 0.005411 +80.9 0.004509 +88.8 0.005411 +98.8 0.121744 +102.7 0.020742 +142.3 0.078458 +143.2 100 +161.4 0.07485 + +# SampleName = Desthiobiotin +# InChI = InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 +# InChIKey = AUTOLBMXDDTRRT-JGVFFNPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -139.01843599998642 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000001011100010000001100001000000010101011100011111111001111011000010100110011101100111111110011000000000000000000000000000 +58.2 2.995235 +59.1 7.544815 +68.8 0.181529 +69.2 0.374404 +71 0.090765 +71.8 0.090765 +76 100 +79.9 0.158838 +81 0.374404 +82.1 0.147493 +83.1 0.465169 +84.3 0.079419 +86 0.192875 +90.9 0.079419 +93 0.10211 +95 0.317676 +96.3 0.181529 +97 0.419787 +98 0.204221 +98.9 0.113456 +100.2 0.249603 +105 0.294985 +107.3 0.090765 +109.3 0.578625 +111.3 0.238257 +113.4 0.034037 +118.8 0.170184 +120.4 0.045382 +123.2 1.270706 +133.9 0.056728 +136.4 0.238257 +137.1 0.136147 +138.1 0.045382 +140.1 2.053551 +151 0.068074 +151.4 0.056728 +173.4 0.056728 +174.2 0.113456 +179.1 0.703426 +197.5 0.737463 +198.4 8.79283 +200.3 0.10211 +215.1 0.181529 + +# SampleName = D-Glu +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = WHUUTDBJXJRKMK-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799999578 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +40.9 16.964286 +43 3.571429 +55.7 4.910714 +56.2 100 +84.1 45.535714 +84.7 1.339286 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -181.3367480000352 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +69 8.374384 +72.1 14.449918 +84 1.477833 +85.9 34.318555 +95.1 3.119869 +112.6 5.91133 +113.4 27.914614 +130 71.592775 +148.9 0.656814 +214.5 1.149425 +321.6 51.724138 +333.3 1.477833 +351.6 0.985222 +361.5 100 +379.5 83.579639 +380.4 1.149425 +395.2 0.328407 +397.3 30.377668 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -288.595751999992 +# MSLevel = MS2 +# IonizedPrecursorMass = 584 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +89.8 6.896552 +93.3 2.155172 +118.5 5.172414 +128 6.896552 +150.3 2.586207 +163.1 2.155172 +243.6 3.448276 +246.5 2.586207 +263.2 12.931034 +283.1 1.293103 +584.5 100 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.56313599997134 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +43.3 25 +56 14.285714 +56.8 25 +58 10.714286 +59.1 50 +60.2 85.714286 +61.1 35.714286 +67 32.142857 +68.9 53.571429 +69.8 32.142857 +71.8 78.571429 +74.1 60.714286 +81 25 +83.5 10.714286 +85.2 100 +90.8 35.714286 +95.2 53.571429 +96.3 28.571429 +97.1 32.142857 +104.9 35.714286 +112 75 +113.7 21.428571 +119 32.142857 +132.2 32.142857 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.950637999987975 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +57.2 34.782609 +68 26.086957 +74.2 13.043478 +81.3 100 +82.3 52.173913 +90.9 34.782609 +91.8 100 +95.8 17.391304 +98.7 69.565217 +104.6 21.73913 +109 52.173913 +109.3 91.304348 +141.2 34.782609 +155.4 39.130435 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -85.82843200002799 +# MSLevel = MS2 +# IonizedPrecursorMass = 292 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +59.3 0.054166 +66.9 0.031597 +67.5 3.525323 +68 100 +87.3 0.036111 +88.8 0.027083 +92.8 0.013542 +95 0.009028 +96.8 0.018055 +111.3 0.63194 +119.4 0.009028 +126.7 1.476031 +130.8 1.814571 +152.2 2.432969 +164 0.121874 +166.8 0.027083 +178.2 0.347567 +180.3 0.085763 +181.2 1.367699 +187.5 0.040625 +188.5 0.11736 +190 0.031597 +211 0.049652 +223 0.05868 +234.1 0.203124 +235 11.176311 +247.2 0.162499 +248.2 0.013542 +256.1 0.018055 +258.2 0.022569 +265.1 0.072222 +292.2 6.030514 + +# SampleName = Galactosamine 1-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = YMJBYRVFGYXULK-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000101000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +43.8 0.594059 +55.1 0.264026 +56.9 0.594059 +60 0.990099 +60.8 0.19802 +68.1 1.584158 +69 1.518152 +70.3 1.320132 +72.1 100 +72.7 0.594059 +74.2 0.19802 +80.2 3.564356 +81.2 1.716172 +81.4 0.462046 +82.9 0.330033 +83.8 6.468647 +85.2 7.128713 +90.9 0.39604 +92.7 0.19802 +96 42.178218 +96.9 5.412541 +98 7.920792 +99.2 1.320132 +100 0.924092 +101.8 1.914191 +102.9 0.594059 +108.1 1.914191 +109.4 0.660066 +113 0.660066 +114 1.650165 +115.1 1.584158 +116.1 0.594059 +123.3 0.528053 +124.9 0.330033 +126 13.663366 +127.1 3.366337 +144.2 13.267327 +145.1 1.650165 +162.3 28.976898 +241.9 0.264026 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799996736 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +41.3 4.723347 +56.2 53.981107 +57.3 3.373819 +69.3 0.674764 +70.8 0.539811 +71.2 0.674764 +74.2 0.809717 +81.1 1.349528 +84 100 +84.8 5.533063 +87.7 0.404858 +98.7 2.564103 + +# SampleName = Galactosamine 1-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = YMJBYRVFGYXULK-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000101000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +59.5 0.10744 +69.1 0.16116 +71.5 0.698362 +72.1 15.981735 +77.9 0.05372 +80.2 0.268601 +82.9 0.295461 +84.1 1.047542 +85.1 0.671501 +90.9 0.1343 +96 9.374161 +96.8 0.322321 +98 1.020682 +98.3 0.349181 +100.4 0.10744 +101.9 0.241741 +107.8 0.295461 +111.3 0.241741 +112.5 0.1343 +113.2 0.241741 +115.9 0.402901 +126.1 9.320441 +127.1 0.752082 +138.7 0.08058 +144.1 8.434059 +145.1 1.289283 +152.1 0.21488 +152.5 0.16116 +157.9 0.05372 +162.2 100 +180 0.16116 +201.3 1.450443 +225.1 0.295461 +243.3 0.456621 +260.5 0.295461 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -75.26604600002429 +# MSLevel = MS2 +# IonizedPrecursorMass = 421 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +59 1.411909 +70.6 0.368324 +78.9 100 +88.8 0.767342 +97 41.98895 +101.1 0.429711 +112.7 0.368324 +119.3 0.184162 +120.5 0.276243 +139.2 7.458564 +151.2 0.736648 +162.9 1.227747 +180.9 1.718846 +205.1 0.214856 +222.9 0.491099 +241.3 7.090239 + +# SampleName = Gly-Leu +# InChI = InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 +# InChIKey = DKEXFJVMVGETOO-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -123.3683719999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000001110010000100010000011100101010011001010011000001100100010110101111111110010000000000000000000000000000 +30.3 2.074513 +40.4 0.381033 +43 5.038103 +43.9 6.858594 +46.1 1.354784 +58.3 0.169348 +64.7 0.296359 +69.3 2.624894 +73.1 0.592718 +80.2 0.296359 +80.9 0.42337 +84.3 1.312447 +86.3 100 +95.5 0.254022 +97.9 0.338696 +112.2 1.312447 +113.2 7.324301 +126.2 1.27011 +132.3 0.84674 +144.2 1.354784 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.41817999996192 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +50.1 0.073038 +50.7 0.044946 +55.1 0.095511 +73.9 0.039328 +77.7 0.06742 +78.8 0.089893 +83 3.899095 +84.2 3.382212 +87.3 0.044946 +98.7 0.03371 +101 1.814709 +102 0.112366 +110.9 0.056183 +112 0.061801 +115.2 0.292151 +129.3 0.286533 +130 100 +146.5 0.404517 +147.1 61.806843 +147.8 0.247205 +165 0.028091 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +76.6 0.407498 +90.9 4.237979 +94.2 0.651997 +104 0.407498 +114.7 0.244499 +119.1 1.548492 +121.3 0.488998 +142 9.290954 +143.3 0.977995 +148.1 6.519967 +149.9 0.814996 +152.1 30.480848 +165.3 10.350448 +166.3 1.629992 +167.2 0.733496 +169.5 1.303993 +177 0.244499 +180.8 0.244499 +182.8 0.407498 +183.3 1.222494 +195.1 3.830481 +196.2 14.180929 +198.2 6.356968 +202.4 0.488998 +220.2 1.385493 +221.4 5.297474 +224.3 3.748981 +238.1 25.183374 +239.2 26.731866 +247.3 3.259984 +256.3 100 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +32.2 0.158507 +54.9 1.179993 +58.1 0.457908 +59.9 0.317013 +65.3 0.140895 +68.1 28.284607 +69.2 2.500881 +69.7 0.123283 +71.3 0.228954 +72.8 0.774921 +74.2 0.317013 +78.8 0.088059 +83.4 0.299401 +86.1 100 +87.9 0.105671 +95.9 0.827756 +97.2 2.905953 +100 0.545967 +114.3 1.866855 +115.3 3.134907 +132.1 21.292709 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +57.4 4.92228 +58.9 1.295337 +61 2.590674 +63.2 2.849741 +68.9 2.590674 +69.2 1.295337 +71.1 6.476684 +72.9 1.036269 +74.8 3.88601 +78.1 3.88601 +83.2 5.699482 +85.3 2.590674 +87.9 2.849741 +95.1 3.367876 +96.9 5.181347 +99 4.145078 +99.3 1.554404 +100.8 16.839378 +105.9 2.849741 +106.9 1.813472 +111.2 19.430052 +112.9 3.367876 +115.1 11.139896 +117.1 2.331606 +119.2 5.181347 +121 7.512953 +121.4 2.072539 +122.1 3.108808 +124.2 2.072539 +129 1.554404 +131.3 1.813472 +132.3 0.777202 +134 100 +138.9 5.181347 +143.2 21.502591 +146.1 10.362694 +155.9 1.813472 +157 15.284974 +175 75.388601 +188.2 1.554404 +192.1 9.84456 + +# SampleName = 5-Hydroxylysine +# InChI = InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1 +# InChIKey = YSMODUONRAFBET-AKGZTFGVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +19.4 0.016277 +38.7 0.016277 +54.9 0.070533 +56.9 0.021703 +59 0.108513 +71.2 0.179046 +73 0.195323 +74 0.146492 +77.1 0.119364 +81.1 0.037979 +82.3 0.683631 +84 0.12479 +86.4 0.119364 +89 0.075959 +89.9 0.162769 +90.8 0.048831 +98.8 1.009169 +100.1 2.121426 +101.3 0.070533 +102.4 0.032554 +103.1 0.08681 +107.2 0.168195 +109.6 0.021703 +112.4 0.059682 +112.9 0.146492 +114.5 1.041723 +117.6 5.680647 +118 100 +127 0.857251 +128.1 19.554012 +130.8 0.184472 +145.1 28.055993 +146.2 4.888503 +163.4 95.936194 + +# SampleName = Histamine +# InChI = InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) +# InChIKey = NTYJJOPFIAHURM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.92328799999416 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010110111000001000001000100010000001100000101110000000010000011000101001101101011010011001000000000000000000000000000 +40.2 0.011913 +76 0.061265 +78.1 0.023825 +79.9 0.328449 +83.1 0.634775 +94.2 0.022124 +95 10.173414 +112.1 100 + +# SampleName = Homoarginine +# InChI = InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 +# InChIKey = QUOGESRFPZDMMT-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.60175199998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001001010000001100100001100101111111010010000000000000000000000000000 +41.3 0.746552 +42.2 0.101227 +43 1.126155 +43.9 0.151841 +55.2 0.683285 +56.3 3.32785 +57.1 1.708212 +59.2 0.645325 +60.2 4.036442 +64.7 0.430216 +67 9.199038 +67.6 0.265722 +69 2.720486 +69.8 0.139188 +71.1 0.189801 +72.1 0.721245 +73.1 0.240415 +74 1.632292 +76.9 0.746552 +80.3 0.101227 +81.4 0.101227 +82 2.40415 +84.3 100 +85 10.90725 +86.2 3.745413 +87 0.366949 +91.2 0.151841 +93.8 0.240415 +94.4 0.151841 +95 0.44287 +97.3 0.759205 +97.5 0.063267 +99.3 0.708592 +102 1.138808 +104.1 0.139188 +109.1 0.392256 +111 0.03796 +112.1 0.265722 +115.3 0.075921 +116.9 0.189801 +126.4 0.215108 +127.1 0.139188 +128.8 0.113881 +129.8 0.253068 +136.9 0.025307 +144.2 2.998861 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +50 1.387185 +63.8 0.037347 +65.1 0.101371 +67.9 0.272102 +73.8 0.016006 +76.1 0.08003 +76.8 0.090701 +80.9 0.026677 +81.9 0.485515 +89.9 0.026677 +91 0.554874 +91.9 0.186736 +93.8 0.069359 +94.2 0.133383 +95 0.08003 +97.7 0.032012 +101.1 0.069359 +101.4 0.037347 +104.3 0.032012 +105.2 0.058689 +106.9 0.213413 +109 0.106707 +117.8 0.17073 +119.3 2.368884 +122.2 0.277437 +136 0.837646 +137.1 100 +154.2 77.346209 +171.8 0.042683 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +40.7 0.030689 +45 0.1381 +46.6 0.023017 +62.7 0.030689 +65.2 2.002455 +66.8 0.038361 +69.1 0.06905 +70.9 0.084395 +74 0.061378 +75.3 0.030689 +77.1 0.107411 +79.2 1.227559 +81.3 2.025472 +91 100 +93 0.145773 +94.2 0.468007 +97.4 0.053706 +105.3 0.076722 +107.2 0.421973 +108.9 2.22495 +117.4 0.061378 +119.1 25.556238 +127.1 0.030689 +135.9 0.153445 +137.2 11.508363 + +# SampleName = Eflornithine +# InChI = InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) +# InChIKey = VLCYCQAOQCDTCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.96006399998669 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000001000000000000000101000001100010000100010010001100000100011001000010010001100100001100101111111010010000000000000000000000000000 +63.1 0.134071 +72.9 0.034599 +76.6 0.0173 +80.6 0.030274 +82.8 0.043249 +90.6 0.064873 +97.1 0.021624 +104.9 5.172563 +107.1 0.116772 +108.6 0.142721 +112.5 0.025949 +120 1.972148 +120.8 0.134071 +122.4 0.095147 +123.4 0.358965 +124.5 0.038924 +146.8 0.224894 +151.1 0.112447 +165.3 3.676153 +166.3 24.401003 +183.1 100 +183.8 0.125422 + +# SampleName = Imidazole-4-acetate +# InChI = InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) +# InChIKey = PRJKNHOMHKJCEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010100010000000000001100000010000001100000001111001000011000010100101000101100111101011011000000000000000000000000000 +38.8 0.37843 +42.9 0.473037 +51.9 1.229896 +53.6 0.756859 +54.2 37.369915 +54.8 1.135289 +67.1 0.567644 +76.9 0.283822 +81.2 100 +82 5.014191 + +# SampleName = Homoarginine +# InChI = InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 +# InChIKey = QUOGESRFPZDMMT-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.60175199998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001001010000001100100001100101111111010010000000000000000000000000000 +80.6 0.00875 +84.1 0.098436 +85 0.015312 +102.4 0.010937 +110.5 0.015312 +112.1 0.0175 +115.9 0.006562 +125.9 0.067811 +126.7 0.054687 +128.2 0.037187 +130.2 0.227496 +144.1 0.813737 +154 0.034999 +157.3 0.087499 +171.5 0.096248 +172.4 0.789675 +175 0.00875 +189.3 100 + +# SampleName = GLYCINE +# InChI = InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) +# InChIKey = DHMQDGOQFOQNFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100000000011001000011000001100000000100101111111010010000000000000000000000000000 +15.4 100 +19 12.121212 +21.6 45.454545 +24.8 12.121212 +26.4 21.212121 +28.7 45.454545 +56.1 30.30303 +67.9 15.151515 +82.2 30.30303 +283.3 15.151515 +433 18.181818 + +# SampleName = Eflornithine +# InChI = InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) +# InChIKey = VLCYCQAOQCDTCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.96006399998669 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000001000000000000000101000001100010000100010010001100000100011001000010010001100100001100101111111010010000000000000000000000000000 +41.8 0.136073 +43.9 0.027215 +51 0.122466 +53.2 0.693972 +55.2 0.244931 +55.5 0.081644 +56.4 0.027215 +59 0.272146 +62.7 0.14968 +64.9 0.081644 +66 0.258539 +67.3 0.340182 +68.9 4.748945 +70 6.327391 +70.8 0.136073 +72 0.136073 +73 14.886379 +74.1 0.176895 +76.6 0.081644 +76.9 0.530684 +77.7 2.735066 +80.2 19.186284 +81.3 0.136073 +83.3 0.421826 +85.1 0.176895 +91.4 0.272146 +92.8 0.054429 +95.2 0.054429 +98.1 0.966118 +100 14.464553 +102.9 0.163288 +105.7 0.068036 +108.4 0.027215 +118 1.143013 +120.2 100 +123.3 0.054429 +165.9 0.040822 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.388084000012896 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +78.1 1.123596 +80.2 100 +107.1 4.634831 +107.9 3.089888 +171.9 1.404494 + +# SampleName = Sulfanilic acid +# InChI = InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +# InChIKey = HVBSAKJJOYLTQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.388084000012896 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001001000100000000000001000100000100000000010101000110101100100001010101100001011011111000000000000000000000000000 +127.7 0.094073 +141.4 0.094073 +158 0.14111 +172.3 100 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.41817999996192 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +39 2.47678 +41 16.099071 +44 3.71517 +56.1 100 +74.1 3.095975 +84.3 85.758514 + +# SampleName = Homoarginine +# InChI = InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 +# InChIKey = QUOGESRFPZDMMT-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.60175199998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001001010000001100100001100101111111010010000000000000000000000000000 +60.1 1.627348 +67.7 0.043687 +68.8 0.207514 +69.9 0.043687 +81.9 0.087374 +84.2 34.993447 +85 0.622543 +86.3 4.554391 +97 0.491481 +97.4 0.12014 +99.2 0.131062 +102.2 1.015727 +104.3 0.021844 +109.2 0.819135 +111.1 1.627348 +112.2 0.950197 +126.2 9.785933 +127.1 1.823941 +128.3 0.808213 +128.9 1.474443 +130.1 28.560507 +136.4 0.109218 +144.2 69.528178 +147.2 1.387069 +154.2 0.698995 +155.1 1.681957 +157.2 0.087374 +171.3 1.856706 +172.2 22.804718 +189.3 100 + +# SampleName = Homoarginine +# InChI = InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 +# InChIKey = QUOGESRFPZDMMT-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.60175199998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001001010000001100100001100101111111010010000000000000000000000000000 +41.1 3.505697 +42.2 0.964067 +42.9 3.155127 +44.2 1.665206 +52.8 0.175285 +55.2 3.198948 +56.3 15.600351 +57 3.198948 +59 2.629273 +60.1 4.951797 +65.1 2.059597 +67 23.356705 +68.6 0.744961 +69.2 4.425942 +71.1 0.394391 +72.1 1.226994 +73.2 0.35057 +74.2 2.234882 +77.1 2.147239 +80.3 0.175285 +82.2 3.023663 +84.2 100 +84.9 4.425942 +86 1.884312 +91.1 0.219106 +92.1 0.219106 +95.3 0.394391 +99.3 0.569676 +101.9 0.262927 +114.9 0.262927 +144 0.175285 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +30.3 4.407713 +39.3 2.754821 +40.9 67.493113 +43.1 8.815427 +44 100 +45 16.528926 +55.3 14.876033 +56.2 34.15978 +57.3 57.300275 +57.9 11.019284 +67 10.46832 +67.9 7.988981 +69.3 83.746556 +69.7 4.683196 +84.3 0.550964 +86.3 26.446281 +97.9 8.539945 +99.9 0.550964 + +# SampleName = Isopropanolamine +# InChI = InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1 +# InChIKey = HXKKHQJGJAFBHI-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100100000010001000011000001100000000100111011110110010000000000000000000000000000 +30 0.382653 +38.9 0.408163 +41 22.142857 +43 7.857143 +55.7 0.153061 +58.1 100 +59.3 5.816327 +76.2 8.852041 +109.4 0.102041 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399998785 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +40.9 1.196581 +43.6 0.854701 +45.6 0.683761 +51 7.692308 +55 0.854701 +63.9 2.051282 +64.9 27.179487 +74.3 0.683761 +75.1 4.273504 +77 100 +77.9 2.051282 +89.1 5.470085 +90.3 10.42735 +91.2 59.82906 +95.4 6.153846 +101.4 3.076923 +104 1.538462 +105.9 0.854701 +117.3 15.726496 +118.4 1.196581 +128.2 1.709402 +145.9 1.880342 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.58603600000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +59 0.905416 +129.3 0.075451 +129.8 0.215575 +141.9 0.468876 +144.3 0.021558 +169.6 0.026947 +202.2 100 + +# SampleName = Isoguvacine +# InChI = InChI=1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H +# InChIKey = KRVDMABBKYMBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000001100000100010001100000011100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +30.3 82.142857 +43 21.428571 +46 94.642857 +54.9 69.642857 +61.1 69.642857 +66.9 12.5 +69 32.142857 +77 73.214286 +78.9 14.285714 +80.8 16.071429 +81.2 12.5 +91.1 75 +93.1 55.357143 +111.3 100 +127.9 12.5 + +# SampleName = S-Adenosylmethionine +# InChI = InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -151.79125609074617 +# MSLevel = MS2 +# IonizedPrecursorMass = 400 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +97.1 38.095238 +102.1 69.84127 +131.8 7.936508 +135.9 100 +142.1 17.460317 +153.2 7.936508 +182.9 4.761905 +250.5 82.539683 +277.5 19.047619 +279.1 6.349206 +337.3 20.634921 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399998785 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +43.1 0.191755 +55 1.438159 +58.9 0.159795 +60.9 0.830936 +69 1.534036 +70.9 0.862895 +72.7 0.191755 +77 10.354746 +78.4 0.159795 +80.9 0.127836 +83.1 1.214446 +87.7 0.191755 +91 13.263023 +92.8 0.255673 +94.2 0.735059 +95.2 1.565996 +96.9 0.319591 +100 0.127836 +104.1 9.427932 +105.1 0.958773 +114.3 0.383509 +117.1 3.707255 +118 10.482582 +128 5.944391 +146.1 100 + +# SampleName = S-Adenosylmethionine +# InChI = InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -151.79125609074617 +# MSLevel = MS2 +# IonizedPrecursorMass = 400 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +56 14.814815 +73.7 14.814815 +91.4 22.222222 +97.1 100 +102.1 31.481481 +119.4 12.962963 +132 7.407407 +136.2 83.333333 +150.1 12.962963 +192.3 7.407407 +246.3 14.814815 +277.4 24.074074 + +# SampleName = Isoguvacine +# InChI = InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9) +# InChIKey = CSDPVAKVEWETFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001100010010000000000001100000110101001010000000010100000001001000111111010111000000000000000000000000000 +22.8 0.052044 +36.1 0.075175 +46 1.023536 +50.1 0.717053 +54.1 0.109871 +54.9 0.06361 +60.9 0.578269 +64.3 0.630313 +67.2 0.017348 +68.4 0.034696 +73.5 0.046261 +74.3 0.017348 +78 23.737929 +79.1 0.057827 +83 0.098306 +91.7 0.034696 +92 0.06361 +93.2 0.080958 +96 0.23709 +109.9 0.283352 +111.3 10.171746 +128.1 100 +146.2 0.08674 + +# SampleName = S-Adenosylmethionine +# InChI = InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -151.79125609074617 +# MSLevel = MS2 +# IonizedPrecursorMass = 400 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +55.8 17.647059 +74 38.235294 +83.9 8.823529 +90.9 50 +96.9 100 +102 20.588235 +136.3 88.235294 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799996736 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +59.4 0.123001 +70.7 0.230627 +80.2 0.076876 +81.1 0.753383 +83.4 0.353629 +84 7.072571 +85.4 0.046125 +88.3 1.122386 +97.8 0.430504 +99 0.768758 +101.9 12.407749 +111.8 0.123001 +113.1 20.325953 +115.9 4.9508 +130 25.338253 +131 32.96433 +148.2 100 + +# SampleName = N-Ethylglutamine +# InChI = InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +# InChIKey = DATAGRPVKZEWHA-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799995996 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000100010001011101001110011001011011000001100100011100101111111110010000000000000000000000000000 +28.9 0.339175 +39 0.678349 +41.3 7.292256 +44 2.769927 +45.1 0.395704 +46 11.079706 +55.3 0.452233 +56.1 57.659695 +57.1 1.24364 +62.6 0.113058 +66 1.187111 +66.2 0.508762 +68.7 0.62182 +70.2 0.508762 +72 1.130582 +73.7 0.847937 +76.9 0.169587 +82.4 0.282646 +83.1 3.222159 +84.2 100 +84.9 2.261164 +94.1 0.565291 +100.4 0.113058 + +# SampleName = Tiglate +# InChI = InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ +# InChIKey = UIERETOOQGIECD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.15349599999752 +# MSLevel = MS2 +# IonizedPrecursorMass = 99 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000000000000100000000010000100101100010000000000000000000000000000 +59.4 100 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +42.7 5.714286 +44.6 7.142857 +45 31.428571 +46 61.428571 +55.2 21.428571 +58.4 24.285714 +64.8 5.714286 +66.1 4.285714 +69.1 10 +73 22.857143 +77.2 81.428571 +79 77.142857 +80.8 21.428571 +83 30 +84.4 88.571429 +91.2 24.285714 +93 22.857143 +95.4 21.428571 +102.1 97.142857 +104.9 100 +106.3 14.285714 +107.1 44.285714 +109.3 14.285714 +110.2 5.714286 +122.9 20 +125.3 4.285714 +132.7 14.285714 +150.9 5.714286 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -36.9946259999665 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +39 1.001669 +43.2 0.500835 +46.2 0.33389 +57.1 0.834725 +68.9 4.42404 +71 2.420701 +71.3 0.918197 +71.9 1.335559 +72.8 6.761269 +74 5.258765 +81.3 4.75793 +82.3 16.861436 +83.9 1.752922 +89.7 0.250417 +98.9 15.692821 +100.1 18.614357 +100.7 0.250417 +104.3 0.250417 +105.4 0.33389 +109 0.834725 +110 2.504174 +111.1 1.752922 +117.2 19.699499 +118.3 14.524207 +120.2 0.250417 +127.2 69.198664 +128 100 +140.9 0.584307 +145.1 4.841402 +146.3 2.671119 +147.4 0.250417 +163.2 3.088481 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 156 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +41.2 0.056773 +43.1 0.102191 +44.9 0.045418 +55.4 0.283865 +56.2 1.407971 +57 0.136255 +66 0.306574 +68.1 3.406381 +69.2 2.350403 +71.3 0.079482 +73.5 0.227092 +78.2 0.090837 +79 0.215737 +81 4.451005 +82.2 13.205405 +83.2 46.349495 +90.8 0.102191 +91.7 0.227092 +93 29.533326 +93.9 0.227092 +95.2 11.116158 +96.9 0.329284 +105 0.102191 +106.8 0.045418 +109.2 0.317929 +110.2 100 +111.2 1.351198 +113.1 0.102191 +121.4 0.317929 +138.2 0.510957 +139.4 0.692631 +156.2 0.158964 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +57 6.779661 +77.4 8.474576 +82.5 8.474576 +83.3 2.542373 +91 60.169492 +94 8.474576 +106.2 2.542373 +110.4 50.847458 +118.8 4.237288 +122.9 3.389831 +124.8 7.627119 +128.4 2.542373 +135.1 100 +142.3 22.033898 +149 9.322034 +152 23.728814 +153.2 11.016949 +163 2.542373 + +# SampleName = TROPIC ACID +# InChI = InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = JACRWUWPXAESPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100000011000000000000000000100100000000001001000010000001100001010001001110101001111000000000000000000000000000 +59.1 38.372093 +74.9 16.27907 +78.9 46.511628 +80 2.325581 +90.9 32.55814 +96.9 17.44186 +102.8 100 +122.7 5.813953 +148.9 61.627907 +165.2 18.604651 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -411.0619040000074 +# MSLevel = MS2 +# IonizedPrecursorMass = 823 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +140.8 0.46729 +452.7 1.635514 +453.5 100 +470.4 2.803738 +471.8 6.542056 +586.2 1.635514 +647.9 3.037383 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -346.8859519999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 471 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +83.8 30.769231 +119.1 69.230769 +121 76.923077 +135.1 100 +149.4 53.846154 +160.9 23.076923 +189.3 30.769231 +198.9 46.153846 +235.7 38.461538 +253.3 23.076923 +285 30.769231 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 156 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +55.4 0.012785 +57.8 0.021308 +68 0.110803 +69.1 0.545493 +71.9 0.038355 +79.3 0.055402 +80.8 0.20456 +82.2 0.7671 +83.3 3.234605 +92.1 0.02557 +93.1 2.024291 +95.2 6.183678 +97 0.10228 +109.2 0.038355 +110.3 100 +111.3 0.40912 +112 0.10228 +113.3 0.063925 +121 0.413382 +137.9 0.630727 +139.2 2.156403 +156.1 8.519071 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 156 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +71.1 0.08845 +71.8 0.014742 +81.2 0.018427 +83.3 0.210069 +92.1 0.029483 +92.9 0.070023 +95 0.541756 +96.1 0.014742 +99.4 0.062652 +105 0.014742 +106 0.033169 +106.8 0.062652 +110 16.311639 +111.5 0.022112 +112.2 0.103192 +120.9 0.261664 +123.9 0.117933 +138 0.832903 +139.1 5.62394 +156.2 100 + +# SampleName = Eserine +# InChI = InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 +# InChIKey = PIJVFDBKTWXHHD-HIFRSBDPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -170.65291199998 +# MSLevel = MS2 +# IonizedPrecursorMass = 276 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000000001000000001011000010110000001001000110001101011110111111111001110000001011101111001111011011111111111000000000000000000000000000 +43.9 0.288978 +50.1 0.036696 +56.1 0.064217 +57.4 0.018348 +58.1 0.123848 +72.2 0.013761 +83.4 0.032109 +84.9 0.036696 +97.4 0.013761 +99.3 0.041283 +102 1.678822 +105 0.013761 +111.5 0.137608 +129.1 0.298151 +134.1 0.133021 +146.2 0.027522 +147.1 0.174304 +156.8 0.027522 +157.7 0.013761 +160.8 0.032109 +162.2 44.112655 +171.3 0.018348 +173.9 0.036696 +175.4 0.486216 +176.3 7.137287 +185.2 0.183478 +188.2 1.224714 +189.3 0.692629 +199.2 0.027522 +203 0.1055 +216.1 0.022935 +219.3 100 +230.9 0.027522 +233.2 8.352828 +241.2 0.068804 +244.3 0.050456 +245.5 2.146691 +259.4 0.197239 +259.8 0.027522 +276.5 1.81643 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 156 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +40.8 1.285047 +41.8 0.73014 +43.2 0.350467 +54.1 1.518692 +55 1.752336 +56.2 18.107477 +65.9 6.016355 +66.9 1.577103 +68.1 8.294393 +69.2 4.088785 +73.6 0.175234 +76.9 0.46729 +77.9 0.438084 +79.3 0.496495 +81 26.810748 +82.1 45.356308 +83.2 100 +92.1 0.876168 +93.1 53.85514 +93.8 0.642523 +95.2 6.629673 +96.9 0.408879 +108.8 0.379673 +110.1 33.849299 +111.3 0.963785 +118.9 0.087617 +120.9 0.175234 +138.2 0.175234 + +# SampleName = TEREPHTHALIC ACID +# InChI = InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) +# InChIKey = KKEYFWRCBNTPAC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110001010001000100101001111000000000000000000000000000 +45 11.627907 +59.1 39.534884 +75 62.790698 +77.3 90.697674 +79 76.744186 +96.8 6.976744 +107.5 6.976744 +120.9 100 + +# SampleName = N-ETHYLMALEIMIDE +# InChI = InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 +# InChIKey = HDFGOPSGAURCEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001100000010100010010001001100000000010101001000110000100000000111000010000101001111011110011000000000000000000000000000 +44.2 29.411765 +69.9 29.411765 +76.9 29.411765 +79.2 29.411765 +79.6 100 +80.9 29.411765 +83.8 100 +93.8 11.764706 +99.6 35.294118 + +# SampleName = TEREPHTHALIC ACID +# InChI = InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) +# InChIKey = KKEYFWRCBNTPAC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000010000100110001010001000100101001111000000000000000000000000000 +59.2 2.432513 +72.8 0.177989 +75.2 0.118659 +77.2 4.034411 +78.8 0.385642 +84.9 1.394245 +96.9 1.661228 +101.1 0.148324 +119.3 0.118659 +121 100 +128.7 0.622961 +137 0.177989 +148.7 2.462177 +150.5 1.067932 +165.1 7.00089 + +# SampleName = Eserine +# InChI = InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 +# InChIKey = PIJVFDBKTWXHHD-HIFRSBDPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -170.65291199998 +# MSLevel = MS2 +# IonizedPrecursorMass = 276 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000000001000000001011000010110000001001000110001101011110111111111001110000001011101111001111011011111111111000000000000000000000000000 +43 0.022109 +43.9 1.785319 +56.3 0.359275 +56.8 0.077382 +58.1 0.243201 +69.4 0.0608 +72.5 0.016582 +73.1 0.022109 +82.9 0.093964 +84.4 0.049746 +92.3 0.022109 +96.9 0.033164 +101.1 0.110546 +101.9 0.585894 +111.3 0.22662 +121.2 0.055273 +129 0.193456 +131.1 0.027637 +133.2 0.038691 +134.3 0.364802 +145.3 0.033164 +146 0.132655 +147.1 2.13354 +157.4 0.027637 +159.9 0.138183 +161.1 1.685828 +162.3 100 +171 0.049746 +173.3 0.182401 +174.1 0.160292 +176.2 19.655096 +188.3 5.704179 +189.3 0.420075 +189.8 0.022109 +197.5 0.022109 +199.4 0.022109 +219.4 6.616184 +233.3 1.232589 +245.6 0.331638 +259.4 0.038691 + +# SampleName = Ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = WQXNXVUDBPYKBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.50355999998737 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +41 0.082658 +42.1 1.917672 +44 0.975368 +55.3 0.090924 +56.2 9.142007 +57.2 0.19838 +68 100 +69.8 0.107456 +73.1 0.223177 +76.1 0.024797 +80 0.471152 +81.1 0.132253 +82.2 0.082658 +83.3 3.744421 +84.2 0.305836 +97.1 22.326004 +98.1 1.215077 +101.1 0.19838 +142.9 0.157051 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +56.8 0.016189 +62.8 0.097135 +67.9 0.032378 +68.9 0.093087 +77.1 0.040473 +82.2 0.032378 +83.2 0.149749 +85.3 0.335924 +86.2 6.143759 +93.1 0.052615 +95 2.541687 +105 0.028331 +109.4 0.072851 +110.1 45.584426 +111.3 0.137607 +112.1 0.117371 +117.3 0.028331 +120.9 0.04452 +122.9 0.020236 +126.4 0.032378 +127.9 0.040473 +138.2 0.914684 +138.9 0.048567 +140.1 0.060709 +143.8 0.024284 +146.1 0.032378 +149.3 0.169985 +150 0.169985 +152.3 0.020236 +156.1 100 +158.9 0.04452 +162.6 0.012142 +165.2 0.036425 +168.3 0.101182 +168.7 0.032378 +170.1 0.121418 +174.9 0.020236 +177.1 0.210458 +178.4 0.546382 +179.3 0.963251 +180.2 1.525822 +186.5 0.012142 +188 0.109276 +196.4 0.174033 +204.2 0.072851 +205.3 0.692084 +206.2 0.287356 +209.5 0.016189 +223.3 3.54541 +224.3 2.926178 +241.3 0.696131 + +# SampleName = Ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = WQXNXVUDBPYKBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.50355999998737 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +58.7 0.002589 +62.9 0.010356 +68 0.019418 +72.7 0.015534 +77.8 0.028479 +79.1 0.060842 +80.8 0.007767 +83.1 0.959236 +85.3 0.016829 +97 2.126888 +101 0.389649 +101.8 0.024596 +106.9 0.01424 +108.1 0.006473 +111.2 0.019418 +113.2 0.003884 +114.4 0.006473 +124.9 0.099678 +125.9 0.308095 +143.1 100 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -27.025464000004717 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +30 2.279202 +44.1 2.136752 +44.9 9.82906 +61.1 17.378917 +62.7 0.42735 +69.2 100 +73.8 1.566952 +92.2 41.168091 +109.9 25.498575 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -104.73403600002484 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +45.5 0.099325 +88 0.099325 +93 0.735002 +98.1 0.11919 +102.8 0.059595 +107.2 0.437028 +113.9 0.357569 +114.8 0.158919 +116 1.450139 +117.6 0.059595 +132.3 0.754867 +133 12.793008 +133.9 76.559396 +135.9 0.139054 +142.2 0.11919 +143.6 0.178784 +144.1 0.278109 +146.1 0.417163 +147.1 0.158919 +148 0.178784 +150.3 0.576083 +157.1 0.218514 +158.4 1.17203 +160.1 10.170838 +171.3 0.07946 +172.2 0.357569 +173.6 0.198649 +175.4 0.11919 +182.1 0.258244 +185 0.675407 +187.1 0.635677 +188.4 22.566547 +190.6 0.218514 +200.4 30.830354 +216.2 0.576083 +216.5 0.357569 +218.3 100 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.78674799998339 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +54.8 0.04902 +56.2 0.03268 +57.2 0.081699 +61.8 0.05719 +69.1 100 +69.8 0.106209 +73.9 1.25817 +80.7 0.04085 +83.1 0.081699 +84.1 0.220588 +86 0.01634 +88.5 0.065359 +92.8 0.02451 +93.8 0.04085 +100.9 0.02451 +102 0.334967 +119.4 0.138889 +120.2 0.522876 +137.4 0.874183 + +# SampleName = Ethylamine +# InChI = InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 +# InChIKey = QUSNBJAOOMFDIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 46 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000101000000010000000000000001000000000100101011010110000000000000000000000000000000 +10.5 69.230769 +12.7 92.307692 +25.5 92.307692 +29.1 23.076923 +31 53.846154 +34.8 38.461538 +43.3 30.769231 +44.1 69.230769 +46.3 76.923077 +60.9 76.923077 +73.6 69.230769 +87.8 15.384615 +120 38.461538 +150.1 100 +196.9 23.076923 +418.9 23.076923 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +57 0.018505 +62.8 0.044413 +68.1 0.262778 +69.1 2.261372 +73.9 0.014804 +80.8 0.062919 +82.1 0.185055 +83.2 1.609978 +85 1.306488 +86.1 11.155113 +87 0.225767 +93.1 1.206558 +95 13.453496 +96.4 0.059218 +97.2 0.114734 +98.1 0.03331 +105.1 0.029609 +106.5 0.014804 +109 0.148044 +110.1 100 +111.1 0.566268 +111.9 0.09993 +117.9 0.037011 +121 0.06662 +124.4 0.025908 +126.1 0.09993 +128 0.037011 +133.4 0.025908 +134.3 0.022207 +134.8 0.06662 +135.4 0.011103 +138 0.3368 +139.2 0.170251 +140.1 0.148044 +144.9 0.029609 +146.3 0.070321 +148.9 0.144343 +150.1 0.277582 +151.4 0.03331 +156.2 12.587438 +159.8 0.040712 +160.2 0.051815 +161.5 0.014804 +162.6 0.018505 +170.4 0.055516 +177.1 0.481143 +178.3 0.940079 +179.4 0.433029 +180.3 0.481143 +187.9 0.011103 +195.4 0.025908 +205.1 0.162848 +223.3 0.09993 +224.1 0.192457 + +# SampleName = 4-Hydroxymethylimidazole +# InChI = InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) +# InChIKey = QDYTUZCWBJRHKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 99 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010100110000000000011100000010000101100000001110001000010000011100101000101101011100011011000000000000000000000000000 +31.3 0.019259 +51.9 0.359504 +54 11.671053 +68.2 0.044938 +68.9 0.121975 +81 100 +82.9 0.019259 +98.9 0.070617 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -27.025464000004717 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +42 23.529412 +44.4 17.647059 +60.7 5.882353 +69.1 100 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.29567599998336 +# MSLevel = MS2 +# IonizedPrecursorMass = 305 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +41.7 0.491545 +59.1 0.186787 +84.3 0.078647 +99.1 0.078647 +107.2 0.717656 +109.5 0.019662 +114 1.504129 +118.6 0.049155 +122.7 0.137633 +125.1 0.393236 +128 0.10814 +128.9 0.039324 +141 1.18954 +150.7 0.068816 +151.9 0.078647 +153 78.195045 +171 0.039324 +178.9 0.039324 +196.7 4.364923 +197.2 100 +245.7 0.167125 +261.6 0.029493 +305.5 2.408573 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.78674799998339 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +41.3 0.030635 +50.8 0.067398 +55.2 0.447277 +59.3 0.128669 +62.6 0.030635 +64.4 0.030635 +64.9 0.049017 +69.1 100 +73.3 0.171558 +77.2 0.04289 +83.1 0.091906 +88.2 0.036762 +91.1 0.300227 +101.4 0.067398 +101.9 0.208321 +105 1.611421 +119 0.067398 +120.2 3.768151 +137.3 2.040316 + +# SampleName = 2-HYDROXYPYRIDINE +# InChI = InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) +# InChIKey = UBQKCCHYAOITMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.38978000000304 +# MSLevel = MS2 +# IonizedPrecursorMass = 96 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010000000000010010001000100001100000000010100011000001000001100011111000000000000000000000000000 +46.1 0.040198 +49.9 0.044218 +61 0.253246 +64 0.570808 +78.1 1.197894 +78.9 0.192949 +95.3 0.148732 +96 100 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +41 1.506538 +44 0.170551 +56.2 3.354179 +58.1 0.284252 +58.9 0.113701 +66.1 1.023309 +67 0.59693 +68 17.794201 +69.2 40.164866 +71.1 0.227402 +76.8 0.113701 +81.1 8.300171 +82.2 11.313246 +83.2 80.926663 +84.9 1.051734 +85.3 1.421262 +86.3 19.073337 +90.8 0.085276 +93.1 41.841956 +95.1 36.327459 +97.3 0.54008 +98.2 0.255827 +105.9 0.284252 +108.1 0.369528 +109.4 0.852757 +110.3 100 +111.3 1.279136 +117.8 0.170551 +120.7 0.142126 +122.1 0.284252 +131.8 0.255827 +133.1 0.312678 +135.2 0.142126 +135.9 0.511654 +150 0.227402 +151.2 0.142126 +160.3 0.511654 +178.4 0.113701 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.4195319999585 +# MSLevel = MS2 +# IonizedPrecursorMass = 288 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +72.1 0.297366 +95 0.169924 +104.2 0.552251 +104.9 0.254885 +107.2 0.339847 +113.3 0.339847 +118.2 0.339847 +119 3.313509 +120.9 0.127443 +126.8 1.019541 +131.9 0.552251 +135 13.381478 +136.2 1.869159 +138.1 2.633815 +141.5 0.169924 +145.4 0.127443 +155.8 0.807137 +156.9 1.146984 +161 0.382328 +170 0.637213 +172.2 100 +173.1 0.297366 +182.2 0.254885 +183.8 0.254885 +191.2 0.382328 +198 0.637213 +199.7 0.169924 +217.7 0.212404 +221 0.084962 +226 0.297366 +228.2 1.146984 +229.3 10.662702 +235.2 1.062022 +247.3 2.633815 +253.2 2.761257 +253.8 0.169924 +256 0.297366 +270.6 4.078165 +271.5 24.299065 +288.4 97.1113 + +# SampleName = 4-Hydroxymethylimidazole +# InChI = InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) +# InChIKey = QDYTUZCWBJRHKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 99 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010100110000000000011100000010000101100000001110001000010000011100101000101101011100011011000000000000000000000000000 +28.2 0.493016 +52.1 1.314708 +53.4 0.328677 +54 43.672966 +55 0.205423 +67.7 0.657354 +69.2 1.930978 +81 100 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +38.7 0.059885 +41 0.097313 +43.1 0.037428 +54.9 0.06737 +56.9 0.089827 +58.3 0.127255 +63.3 0.119769 +68.1 3.952392 +69 0.172169 +71.8 0.089827 +79.1 0.112284 +80.8 0.104798 +83 0.434164 +85.4 0.052399 +86.3 0.097313 +86.6 0.037428 +90.9 0.082341 +93.1 0.157197 +94 0.119769 +95.4 0.044914 +97.2 0.396736 +100.3 0.164683 +102.4 0.029942 +105.1 0.404222 +107.4 0.202111 +108.9 0.097313 +111.1 0.082341 +114 0.037428 +114.7 0.149712 +115.4 0.044914 +117.2 0.119769 +118.7 0.059885 +120.7 0.089827 +122.3 0.089827 +123 0.089827 +124.4 0.037428 +129.7 0.037428 +131.2 0.613818 +132.1 0.097313 +133.2 0.029942 +137.3 0.157197 +138.8 0.029942 +140.1 0.037428 +142.4 0.276967 +143.2 0.868328 +144.1 0.119769 +145.1 0.142226 +146.1 0.134741 +147.1 0.366794 +148.1 0.164683 +149.8 0.06737 +150.2 0.209597 +151.3 0.8833 +155.1 0.778501 +156.1 0.089827 +157.4 0.097313 +159 3.121491 +160.1 0.269481 +162.5 0.044914 +166.4 0.172169 +167.2 1.092896 +169.1 0.097313 +169.5 0.052399 +170.5 0.074856 +171.2 0.718617 +172.2 9.559099 +173.7 0.95067 +174.2 43.573621 +183.3 2.103451 +184.3 0.202111 +185.2 1.265065 +186.4 0.516506 +187.1 0.157197 +188.5 0.486563 +197.2 0.224568 +198.1 15.764653 +199.2 1.107867 +200.4 38.565761 +213.1 0.157197 +213.5 0.127255 +215.3 100 + +# SampleName = 2-HYDROXYPYRIDINE +# InChI = InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) +# InChIKey = UBQKCCHYAOITMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.38978000000304 +# MSLevel = MS2 +# IonizedPrecursorMass = 96 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010000000000010010001000100001100000000010100011000001000001100011111000000000000000000000000000 +50.1 19.097222 +51.2 100 +72.5 0.694444 +77.4 2.777778 +77.8 89.583333 +95.1 2.083333 +96.1 4.166667 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +63 2.269504 +72.7 1.702128 +76.9 0.496454 +77.3 0.425532 +80.9 0.70922 +82.9 0.992908 +89.3 0.425532 +91.1 0.921986 +94.8 0.780142 +104.9 13.546099 +110.3 3.333333 +115.3 0.35461 +120.7 0.567376 +121 1.702128 +123.2 0.992908 +137.3 0.35461 +138.1 1.843972 +147.3 0.70922 +165.4 0.283688 +166 0.921986 +183.1 100 + +# SampleName = Formiminoaspartate +# InChI = InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = XTPIFIMCFHNJOH-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.68273599999429 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000011000000000001100010100000010000001100000010011001000011000100110100010100100111111010010000000000000000000000000000 +43 3.030303 +44.3 17.016317 +45.1 14.685315 +56 0.932401 +60 0.932401 +69 4.895105 +70 60.13986 +70.9 100 +73 21.678322 +73.8 86.247086 +79.9 2.331002 +80.8 1.165501 +82.8 2.564103 +84.4 1.398601 +88.2 39.86014 +96.9 58.508159 +98.1 7.226107 +99 25.874126 +100.8 61.305361 +115.4 15.384615 +125.8 1.864802 +142.7 1.398601 + +# SampleName = Fructose 1,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1 +# InChIKey = XPYBSIWDXQFNMH-UYFOZJQFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.325147999987621 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +87.2 11.627907 +109.1 16.27907 +125.7 18.604651 +128.3 11.627907 +142.7 6.976744 +143.9 11.627907 +154.1 6.976744 +162.3 16.27907 +170 16.27907 +199 23.255814 +203.5 41.860465 +207.2 51.162791 +221.3 30.232558 +225.2 100 +237.3 37.209302 +251.2 6.976744 +265.7 25.581395 +281 16.27907 +281.6 25.581395 +288.1 6.976744 +303.5 32.55814 +305.3 13.953488 +309.6 9.302326 +323.1 37.209302 + +# SampleName = cis-4-Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 +# InChIKey = PMMYEEVYMWASQN-QWWZWVQMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +36.2 0.131764 +50 5.411103 +63.9 0.289881 +68.1 0.500703 +69.2 3.38194 +70.8 0.105411 +74 4.190091 +76.8 0.12298 +78.4 3.118412 +81.8 0.237175 +83 0.158117 +83.8 0.052706 +84.3 0.052706 +86.2 22.531623 +93 0.087843 +96.1 0.052706 +97 0.790583 +99.9 2.459592 +102.8 0.052706 +114 0.421644 +115.3 91.962403 +131.9 100 +133 0.202038 + +# SampleName = cis-4-Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 +# InChIKey = PMMYEEVYMWASQN-QWWZWVQMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +41.8 0.077519 +50.2 0.129199 +55.4 0.775194 +58.3 0.891473 +59 0.749354 +68.1 13.914729 +69.1 33.552972 +71.1 0.361757 +73.1 0.671835 +74 13.010336 +78.1 0.077519 +83.2 0.167959 +85 0.077519 +86.2 100 +89 0.077519 +97.3 2.054264 +98.4 0.03876 +100 0.400517 +102.9 0.193798 +114.4 0.542636 +115.3 8.126615 +117.1 0.232558 +131.9 9.767442 + +# SampleName = Formiminoaspartate +# InChI = InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 +# InChIKey = XTPIFIMCFHNJOH-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.68273599999429 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000011000000000001100010100000010000001100000010011001000011000100110100010100100111111010010000000000000000000000000000 +43.1 15.151515 +44 28.138528 +45 26.839827 +46 8.225108 +53.9 5.627706 +55 2.164502 +55.2 3.896104 +59 1.731602 +69.2 5.194805 +70 75.757576 +70.8 51.515152 +73.2 14.285714 +74 100 +88.2 8.658009 +97.1 10.38961 +98.9 12.121212 +100.9 13.852814 + +# SampleName = 3-Hydroxykynurenine +# InChI = InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) +# InChIKey = VCKPUUFAIGNJHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.98286399999233 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001110000000011001100011101100110111010101110111111011111000000000000000000000000000 +75.1 0.091047 +85.4 0.151745 +89.2 0.151745 +100.3 0.273141 +102.7 0.151745 +105 29.620637 +110.1 2.883156 +116.8 0.273141 +118 0.940819 +121.2 0.60698 +123.1 0.333839 +123.9 0.60698 +128.7 0.091047 +130 0.060698 +132.9 0.273141 +134.2 0.273141 +135.4 0.30349 +137.3 0.091047 +139 0.273141 +142.8 0.394537 +146.9 0.546282 +149.2 0.182094 +151.9 1.456753 +156.5 0.151745 +157.2 0.273141 +161 2.549317 +162.3 1.122914 +163.3 1.578149 +164.1 0.758725 +165.1 7.465857 +165.9 0.849772 +171.8 0.151745 +175.1 1.426404 +179.2 3.70258 +180.1 98.846737 +189 0.485584 +190.6 1.031866 +193.3 66.980273 +197.1 0.121396 +207.1 2.215478 +208.2 97.875569 +211.2 2.640364 +225.1 100 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +38.7 0.008246 +41.2 0.016492 +57.1 0.010308 +58.2 0.016492 +61.2 0.012369 +63 0.057724 +68.2 0.0268 +70.7 0.016492 +75.9 0.123693 +77.2 0.024739 +78.7 0.016492 +80.7 0.035046 +84.2 0.010308 +90.9 0.012369 +95 0.008246 +97.1 0.020616 +98.7 0.016492 +105.1 0.66176 +106.9 0.030923 +108.9 0.059785 +110 0.012369 +115.3 0.008246 +119.4 0.008246 +121.2 0.0268 +122.8 0.012369 +127.4 0.028862 +132.8 0.018554 +136.8 0.014431 +137.3 0.0268 +143.1 0.022677 +144.2 0.006185 +146.1 0.016492 +147 0.061847 +147.8 0.016492 +150.2 0.142248 +151.1 0.474158 +152 0.037108 +154.6 0.018554 +157 0.035046 +160.4 0.008246 +166.2 0.008246 +168.4 0.010308 +170.8 0.012369 +172.2 0.150494 +174 1.562661 +179.2 0.061847 +180 0.022677 +183.3 0.162863 +184.5 0.008246 +185.2 0.022677 +186.4 0.016492 +197.3 0.080401 +198.2 4.838477 +200.3 1.191581 +215.3 100 + +# SampleName = cis-4-Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 +# InChIKey = PMMYEEVYMWASQN-QWWZWVQMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +39.2 6.694561 +41.1 23.012552 +42.2 5.020921 +55.1 2.301255 +56.5 1.464435 +58.3 13.179916 +66.9 1.882845 +68 100 +69 6.903766 +76.6 1.046025 +86.1 6.066946 + +# SampleName = cis-4-Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 +# InChIKey = PMMYEEVYMWASQN-QWWZWVQMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +41.2 2.202123 +42 2.202123 +42.8 0.196618 +44.9 0.196618 +46.7 0.275265 +55.1 3.499803 +55.6 0.235942 +57.1 0.314589 +58.1 8.651199 +59.2 1.533622 +68.2 92.213921 +69.1 45.733386 +72.6 0.275265 +73.9 7.628785 +82.9 0.196618 +86.2 100 +97 0.629178 +97.8 0.275265 +104.7 0.117971 +114.2 0.353913 +117.1 0.550531 +131.9 1.022414 + +# SampleName = Ethylamine +# InChI = InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 +# InChIKey = QUSNBJAOOMFDIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 46 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000101000000010000000000000001000000000100101011010110000000000000000000000000000000 +11.5 42.307692 +12.2 57.692308 +23.6 69.230769 +25.5 34.615385 +26.4 46.153846 +30.3 76.923077 +38.6 38.461538 +41.3 76.923077 +42.5 11.538462 +45.2 46.153846 +49 42.307692 +56.6 23.076923 +58.4 50 +62.4 100 +77.2 23.076923 +78.6 38.461538 +110.5 42.307692 +126 57.692308 +158.5 19.230769 +171.5 7.692308 +229.7 11.538462 +307.9 15.384615 +375.9 15.384615 +487.1 7.692308 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +59.1 0.371195 +62.8 0.593912 +67.6 0.296956 +71 2.004454 +73.1 0.593912 +77.8 14.922049 +80.9 0.519673 +82.1 0.81663 +82.9 0.593912 +83.5 0.445434 +98.9 7.720861 +100.9 5.49369 +105.9 0.74239 +110 0.668151 +110.5 0.965108 +112.8 1.262064 +113.9 0.371195 +115.1 1.484781 +116.8 5.864885 +118.9 1.262064 +124 0.668151 +132.1 2.524128 +132.4 0.519673 +134 48.775056 +138.2 5.419451 +139.1 2.449889 +142 0.965108 +143 7.349666 +146 1.113586 +156.3 6.829993 +157 9.948033 +160.1 1.855976 +161 0.519673 +174.3 1.633259 +175.2 100 +192.3 19.747587 + +# SampleName = Hydroxyurea +# InChI = InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4) +# InChIKey = VSNHCAURESNICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -34.553368000004525 +# MSLevel = MS2 +# IonizedPrecursorMass = 77 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000100000100000000001000000000000011011000011000000000000000110000001000100010000001010010101000010000000100100000100100001111010010000000000000000000000000000 +41.1 31.510934 +45.1 0.54672 +59 1.689861 +60.1 100 +76.9 9.095427 +87.5 0.198807 +416.5 0.149105 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +30.7 1.181102 +43.1 3.937008 +55.2 5.905512 +57.5 5.511811 +59 3.937008 +68.9 9.84252 +70.4 3.149606 +70.9 5.511811 +73.3 7.874016 +78.7 1.181102 +80.4 3.149606 +83.4 12.204724 +87.9 4.724409 +90.7 6.692913 +91.7 5.11811 +95.3 2.755906 +97.1 7.086614 +100.8 4.724409 +105 21.259843 +111.2 9.055118 +115.3 6.692913 +116.8 1.181102 +119 20.866142 +131.2 2.755906 +133.5 3.149606 +133.9 100 +142.2 14.173228 +146 9.448819 +157.3 14.566929 +175.1 21.259843 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +40.7 0.003727 +63 0.007454 +76 0.110566 +80.6 0.006212 +82.8 0.011181 +88.7 0.004969 +90.7 0.007454 +96.6 0.006212 +98.3 0.008696 +99.8 0.004969 +104.9 0.562768 +106.9 0.018635 +109 0.004969 +120.8 0.04845 +123.1 0.0969 +124.8 0.009939 +127 0.034785 +132.9 0.013665 +136.9 0.01615 +138.7 0.022362 +139.3 0.004969 +147.1 0.036027 +150.2 0.0323 +151.3 0.121747 +152 0.004969 +154.6 0.006212 +155.1 0.049693 +156.8 0.028573 +165.2 0.31679 +169.3 0.034785 +171.1 0.01615 +172.3 0.01615 +173.1 0.004969 +174.2 0.060873 +179 0.045966 +180.4 0.013665 +181 0.014908 +182.3 0.055904 +183.1 0.472079 +187 0.006212 +197.1 0.496925 +198.3 4.247469 +200.3 0.0969 +201.4 0.013665 +215.3 100 + +# SampleName = D-Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = ZDXPYRJPNDTMRX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.41817999999034 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +41.1 0.437837 +56.3 2.525201 +66.9 0.050911 +70.3 0.050911 +72.9 0.081458 +83.1 0.132369 +84.1 100 +101.9 0.22401 +129.8 2.973221 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.58603600000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +42.4 10.810811 +59.2 51.351351 +130.2 100 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +40.9 0.139896 +43 0.069948 +56.2 0.190767 +66.9 0.089025 +68.2 2.340074 +69.1 11.395142 +69.9 0.050871 +70.3 0.019077 +81.2 0.972911 +82.2 1.481623 +83.3 13.442706 +84.3 0.05723 +85 1.15096 +86.2 11.973801 +87 0.387893 +93.1 9.684599 +95 21.779219 +96.1 0.197126 +97.1 0.216202 +98.1 0.108101 +99.2 0.101742 +100.3 0.038153 +105.7 0.05723 +108.1 0.076307 +109.1 0.254356 +110.2 100 +111.2 0.820298 +117.9 0.139896 +121 0.22892 +122.4 0.05723 +133.1 0.127178 +134.9 0.082666 +136.1 0.28615 +138.2 0.063589 +138.4 0.076307 +139.9 0.05723 +149 0.133537 +150.3 0.298868 +156.1 0.941117 +156.6 0.038153 +160 0.451482 +161.3 0.063589 +177.5 0.317945 +178.2 0.324304 +180.1 0.05723 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -27.025464000004717 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +42.1 7.692308 +44 8.391608 +44.9 11.188811 +47.7 1.398601 +65 13.286713 +69.3 100 + +# SampleName = TROPIC ACID +# InChI = InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = JACRWUWPXAESPB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -55.718179999985296 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000100000011000000000000000000100100000000001001000010000001100001010001001110101001111000000000000000000000000000 +59.2 30.434783 +74.6 54.347826 +77.1 10.869565 +78.9 100 +118.9 4.347826 +135.4 13.043478 +149.3 17.391304 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399998785 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +40.8 0.713649 +53 1.248885 +54.9 2.49777 +57.3 0.44603 +58.9 0.356824 +61.1 0.624442 +65.1 5.976806 +70.3 0.535236 +71.3 0.713649 +74.4 1.248885 +77 100 +78.1 1.784121 +90 3.925067 +91 81.355932 +92.8 1.427297 +94.2 2.765388 +95.2 6.333631 +101 4.549509 +102.7 0.802855 +104.3 14.362177 +104.9 0.713649 +116.3 0.981267 +117.2 23.728814 +118.3 12.578055 +119.3 0.44603 +127.8 8.831401 +146.3 32.64942 + +# SampleName = 2-HYDROXYPYRIDINE +# InChI = InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) +# InChIKey = UBQKCCHYAOITMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.38978000000304 +# MSLevel = MS2 +# IonizedPrecursorMass = 96 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010000000000010010001000100001100000000010100011000001000001100011111000000000000000000000000000 +44.6 0.041828 +51 0.073199 +61 0.365994 +77.4 0.637875 +78 49.37781 +78.7 0.125484 +80.3 0.052285 +95 0.10457 +95.9 100 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +55.4 31.818182 +65.2 31.818182 +65.7 18.181818 +72.7 13.636364 +79.3 11.363636 +80.1 6.818182 +91 68.181818 +92 100 +103.2 9.090909 +105.2 38.636364 +107.2 11.363636 +117.3 22.727273 +128.4 6.818182 +134.3 27.272727 +141.5 18.181818 + +# SampleName = Histidinol +# InChI = InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 +# InChIKey = ZQISRDCJNBUVMM-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 142 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110111000001100011000000010000101100000001110001000010000011100101000101101011110011011000000000000000000000000000 +30.9 0.200642 +41.2 3.210273 +42.1 1.926164 +44.1 1.043339 +51.9 1.163724 +53 2.126806 +54.3 26.284109 +55.1 2.086677 +56.2 3.772071 +60.2 9.309791 +67.1 1.966292 +68 12.88122 +69.1 2.487961 +69.9 0.280899 +80 4.133226 +81.2 100 +82.2 13.202247 +83.2 7.664526 +91.1 0.561798 +92.7 0.160514 +95.2 14.365971 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 +# InChIKey = UCTWMZQNUQWSLP-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +31.9 0.166482 +40.9 0.332963 +42.2 10.488346 +42.7 1.498335 +43.7 0.610433 +44.8 1.054384 +55.1 3.329634 +56.3 9.045505 +57.2 29.63374 +58.1 9.322974 +64.9 2.053274 +67 3.607103 +68 1.553829 +69 1.99778 +69.9 1.442841 +72.2 0.221976 +73.2 0.887902 +77 64.261931 +78.2 7.824639 +79.1 57.491676 +80.2 14.761376 +80.9 21.975583 +81.6 0.943396 +83.4 2.27525 +84.1 4.495006 +89.2 3.440622 +91 38.512764 +91.8 2.108768 +93.2 5.438402 +94 7.54717 +95.3 9.766926 +95.9 1.165372 +97.1 1.109878 +102.1 3.940067 +103.1 13.429523 +104.2 4.439512 +105.1 19.478357 +106 8.379578 +107 100 +108.1 3.385128 +109 9.766926 +110.1 6.603774 +111.1 0.332963 +116.2 0.499445 +117.9 1.27636 +118.2 3.163152 +118.9 3.940067 +120.2 22.586016 +120.9 1.442841 +122.3 3.773585 +123 63.928968 +124.2 4.661487 +130.3 1.664817 +131.3 1.165372 +131.8 2.608213 +133.2 7.214206 +133.9 10.488346 +135.1 2.386238 +136 2.99667 +137.2 0.943396 +146.1 4.106548 +146.9 0.554939 +148.2 10.210877 +149.8 1.387347 +150.2 4.716981 +151.4 13.596004 +163.9 0.554939 +165.4 1.165372 +166.3 1.054384 +166.6 0.277469 + +# SampleName = cis-4-Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 +# InChIKey = PMMYEEVYMWASQN-QWWZWVQMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +18.4 0.60423 +39 0.830816 +41.1 10.422961 +42 4.682779 +55.1 2.643505 +56.5 0.377644 +57.4 0.60423 +58.1 17.220544 +60.4 0.377644 +66.4 0.453172 +68 100 +68.9 18.882175 +70.8 0.528701 +73.1 0.528701 +73.9 0.528701 +86.1 31.344411 +100.5 0.377644 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +43.9 65.384615 +56.4 100 +74.2 15.384615 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -411.0619040000074 +# MSLevel = MS2 +# IonizedPrecursorMass = 823 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +453.8 100 +471.6 7.12743 +647.6 16.198704 +684.5 4.967603 +823.4 3.887689 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -284.3977799999493 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +123.8 0.026364 +158.2 0.11864 +215.8 0.092275 +227 0.039547 +311 0.052729 +373.4 0.105457 +514.5 100 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -346.8859519999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 471 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +95 3.448276 +114.4 6.896552 +116.1 12.068966 +121.4 10.344828 +134.8 15.517241 +146.9 18.965517 +149.4 15.517241 +163.2 8.62069 +174.9 17.241379 +177 12.068966 +179.4 8.62069 +189.4 27.586207 +193.1 6.896552 +196.9 6.896552 +217.4 6.896552 +235.1 31.034483 +277.7 6.896552 +317.7 27.586207 +471.8 100 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399998785 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +36 0.352361 +46 0.096899 +46.3 0.044045 +50.1 25.889711 +61 0.17618 +64.3 1.664905 +67.9 0.616631 +71.9 0.061663 +73.9 0.123326 +78.1 3.972868 +82 1.946794 +84.7 0.052854 +86.1 0.061663 +92.2 0.044045 +96.8 0.220226 +100.2 0.061663 +101.1 0.035236 +105.2 0.819239 +110.2 0.105708 +111.2 1.955603 +112.3 0.044045 +114.2 1.444679 +117.8 0.017618 +128 0.290698 +129 10.729387 +146.1 100 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +44.7 0.05321 +50 0.112333 +57.4 0.023649 +61.3 0.035474 +62.7 0.029561 +65.2 0.059123 +68.8 0.047298 +72.8 0.201017 +74 0.106421 +75.2 0.106421 +77 0.059123 +79.3 0.088684 +80.9 0.396122 +86.8 0.023649 +89.8 0.047298 +91.1 17.689488 +93.8 0.094596 +97.6 0.331087 +100.7 0.035474 +105.1 0.171456 +106.9 0.05321 +109.1 2.010169 +118 0.035474 +119.1 19.055221 +136.1 0.212841 +137.2 100 +154 0.384297 + +# SampleName = D-Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = ZDXPYRJPNDTMRX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.41817999999034 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +40.9 4.077884 +55.1 0.293902 +56.2 19.654666 +65.6 0.183688 +84 100 + +# SampleName = 4-Hydroxymethylimidazole +# InChI = InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) +# InChIKey = QDYTUZCWBJRHKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 99 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010100110000000000011100000010000101100000001110001000010000011100101000101101011100011011000000000000000000000000000 +54.1 0.463822 +69.3 0.009765 +70.1 0.012206 +79 0.009765 +80.1 0.029294 +81.1 100 +82.8 0.036618 +99 2.385021 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +30.1 0.882658 +41 8.826584 +43 0.830737 +44.1 17.757009 +45.1 2.232606 +55.2 4.257529 +56.1 1.298027 +57.2 5.919003 +58.1 3.530633 +59.1 2.699896 +67 3.322949 +68 0.986501 +69.3 100 +73 3.063344 +86.2 84.319834 +97.1 0.830737 +98 12.149533 +99.9 0.415369 +115.1 0.674974 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -104.73403600002484 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +78.6 0.011975 +92.6 0.227518 +124 0.077835 +132.6 0.053886 +133.9 0.514908 +149.9 0.083822 +156.7 0.053886 +158.1 0.443061 +159.9 2.394923 +167 0.017962 +171.3 0.077835 +172.1 0.119746 +181.7 0.095797 +185.1 0.173632 +188.1 0.299365 +188.7 0.035924 +200 0.293378 +200.5 0.472997 +216.1 0.017962 +218.3 100 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -104.73403600002484 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +43.9 0.367557 +44.8 0.294046 +46.3 0.147023 +59.3 0.343053 +70.8 0.245038 +79.3 0.416565 +88.1 0.220534 +91.9 4.38618 +98.4 0.147023 +106.1 1.592747 +107.2 7.620681 +114 0.51458 +115.2 0.686106 +115.9 3.234501 +116.9 1.102671 +118.2 1.764273 +119.2 0.269542 +120.7 0.171527 +124.3 0.367557 +132.2 3.528547 +133 75.888263 +134 100 +140.9 0.098015 +144 2.205342 +145.5 0.465572 +146 1.788777 +148.4 0.147023 +156.9 0.269542 +157.9 2.695418 +159.5 0.539084 +160.2 2.033815 +172.4 0.661603 +173.1 1.690762 +183 0.098015 +184.2 0.833129 +186.1 2.009311 +187.1 1.053663 +188.2 6.787552 +190.4 0.098015 +198.4 0.490076 +200.5 14.800294 +216.3 0.19603 +218.3 3.381524 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.21163199996909 +# MSLevel = MS2 +# IonizedPrecursorMass = 380 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +131.8 1.103753 +133.9 3.532009 +146.8 1.103753 +164 1.766004 +168 4.19426 +197.7 1.103753 +199.9 1.103753 +212.8 3.090508 +217.5 3.090508 +219.2 1.103753 +225.2 1.545254 +233 2.207506 +234 3.532009 +247.6 2.428256 +251.5 2.649007 +254.9 0.883002 +272.4 1.986755 +304.7 1.103753 +319.9 1.103753 +347.4 1.103753 +363.5 24.503311 +380.3 100 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 22.182820000011816 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +86 0.14771 +100.2 0.14771 +141.1 0.196947 +142.8 15.558838 +160.8 0.837026 +161.4 0.196947 +170.4 0.787789 +171.2 0.541605 +174.3 1.230921 +179.2 0.689316 +182 0.246184 +187 1.230921 +188.3 19.694732 +192.4 0.344658 +194.9 0.196947 +205.4 0.295421 +206 0.098474 +210.2 2.117184 +218.1 0.246184 +226.3 0.9355 +231.9 0.393895 +232.5 0.098474 +239.3 0.14771 +240.5 0.984737 +248.5 1.132447 +250.2 6.20384 +262.4 4.677499 +263.8 0.590842 +273.5 0.541605 +276.5 0.837026 +291.3 7.287051 +308.3 100 + +# SampleName = L-(+)-Tartrate +# InChI = InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 +# InChIKey = FEWJPZIEWOKRBE-JCYAYHJZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -9.161911999996164 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +34.7 0.340136 +41.2 12.811791 +43.2 63.038549 +45 19.727891 +56.9 17.913832 +59.3 33.673469 +69.1 2.494331 +72.9 100 +74.1 2.60771 +75 2.040816 +87.3 11.111111 +120.4 0.680272 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 171468.23144695463 +# MSLevel = MS2 +# IonizedPrecursorMass = 343 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +59.2 0.32057 +79 33.695459 +82.1 0.089047 +96.1 0.142476 +96.9 100 +99.1 0.587711 +105 0.106857 +107.3 0.160285 +112.5 0.178094 +121.2 0.106857 +124.1 7.569012 +130.9 0.142476 +132.3 1.104185 +145.3 0.142476 +146.5 0.534283 +147.2 15.333927 +157.2 0.195904 +160 0.071238 +163.4 0.142476 +170.3 0.213713 +172.7 0.160285 +184.2 0.373998 +196.4 0.213713 +201.1 0.053428 +203.5 0.071238 +204.3 0.231523 +211.4 0.926091 +216.5 0.195904 +217.6 0.053428 +222.1 0.605521 +230.2 0.356189 +245.3 1.139804 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +44.4 0.010741 +50.2 0.649804 +54.8 0.021481 +58.8 0.026851 +67.6 0.016111 +68.8 0.048333 +70.7 0.053703 +73.2 0.053703 +74.3 0.059073 +77.8 0.053703 +83 0.171849 +86.2 97.094678 +97 0.408141 +100 0.526288 +113.9 0.107406 +115.3 15.29456 +132.1 100 +150.4 0.107406 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.31781199998113 +# MSLevel = MS2 +# IonizedPrecursorMass = 238 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +32.2 0.452002 +44.2 0.004036 +55.2 0.100893 +57.3 0.208513 +58.2 0.100893 +59.3 0.045738 +64.7 0.017488 +67 4.544232 +68.8 0.11031 +70 0.021524 +71.8 0.016143 +72.1 0.024214 +73.1 0.02556 +76.9 0.044393 +79.3 0.152012 +80.9 0.018833 +81.2 0.030941 +85 0.024214 +85.5 0.006726 +86.2 0.009417 +89.1 0.039012 +90.2 0.122417 +90.9 0.181608 +92.7 0.012107 +93.1 0.02556 +95.2 0.725086 +96.7 0.010762 +97.9 0.044393 +98.9 0.032286 +101.1 0.017488 +102.9 0.021524 +103.9 0.039012 +105.2 0.010762 +106.7 0.013452 +107.4 0.010762 +107.9 0.044393 +109.3 0.032286 +110.3 0.005381 +111.1 0.044393 +113.3 0.146632 +115.3 0.355144 +116.2 0.278465 +117.3 0.075334 +118.9 0.016143 +121.1 0.016143 +123.4 0.030941 +125 100 +125.9 0.045738 +127.1 0.496395 +128.2 1.104445 +128.9 0.668586 +130 0.562312 +132.9 0.026905 +137 0.103584 +137.9 0.009417 +139.1 1.120588 +141.1 2.837118 +142.1 0.204477 +143.1 1.128659 +144.1 1.65734 +145 0.207167 +147.2 0.022869 +149.3 1.540303 +150.1 0.094167 +151.2 4.333028 +152.3 5.598902 +153.2 2.469867 +154 3.979229 +155.2 0.236763 +156.2 0.934944 +157.1 0.727777 +161 0.02556 +162.1 0.072643 +163.2 17.576948 +164 0.034976 +165.2 6.231167 +166.1 0.039012 +168.4 0.021524 +169.5 0.022869 +170.3 0.02556 +171.3 0.100893 +172.1 0.349763 +175.2 0.033631 +176.1 0.047084 +177.3 0.353799 +179.1 26.019694 +182.1 0.018833 +184.2 0.242144 +185.3 0.560966 +187.5 0.006726 +189.3 5.846427 +191.3 0.860956 +192.4 0.465454 +193.3 0.014798 +197.2 0.006726 +199.4 0.010762 +203.2 0.039012 +204.2 0.022869 +205.1 0.048429 +205.7 0.008071 +207.2 9.120749 +209.2 0.010762 +211.4 0.006726 +218.5 0.071298 +220.2 16.64873 +221.2 0.016143 +225 0.016143 +238.3 1.144802 +239.2 0.006726 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +56 0.646831 +61 1.811125 +68.1 1.164295 +69 1.681759 +72.4 1.034929 +80.7 0.776197 +84 7.115136 +85 1.940492 +92.4 0.388098 +95.7 0.776197 +98 1.552393 +102.2 5.045278 +105.1 0.517464 +111.9 0.646831 +113.4 0.388098 +114.8 2.069858 +115.4 1.164295 +126.2 0.776197 +126.8 0.517464 +133.9 0.646831 +140.9 1.164295 +144.2 1.811125 +145 1.811125 +159.1 15.912031 +162.4 1.164295 +163.1 8.150065 +184 0.388098 +201.2 7.891332 +226.4 100 +243.2 3.104787 + +# SampleName = Kynurenine +# InChI = InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 +# InChIKey = YGPSJZOEDVAXAB-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001100000000011001000011101100100101010101110111111011111000000000000000000000000000 +43 4.385965 +58.2 3.070175 +64.7 4.824561 +68.8 8.333333 +71 10.526316 +72 25 +73.5 4.824561 +73.9 38.157895 +77 13.596491 +83.9 6.140351 +84.4 10.526316 +91.2 51.754386 +91.9 24.122807 +94.2 64.035088 +96.9 1.754386 +99.2 20.614035 +100.1 6.578947 +103.8 14.035088 +105 2.192982 +105.3 0.877193 +112.1 19.298246 +114.8 4.824561 +116.6 1.754386 +117.1 17.54386 +118.2 100 +120.1 64.473684 +128.2 14.473684 +131.7 21.929825 +136.4 3.070175 +137.9 1.315789 +146.1 75 + +# SampleName = N-Glycolylneuraminate +# InChI = InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 +# InChIKey = FDJKUWYYUZCUJX-AJKRCSPLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.1718080000087 +# MSLevel = MS2 +# IonizedPrecursorMass = 326 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000010000111100001010001001100011100011110010010001011111111010111000000000000000000000000000 +55.1 39.473684 +57.3 15.789474 +67 50 +68.8 36.842105 +72.8 23.684211 +79.2 36.842105 +83 100 +85 18.421053 +92.4 10.526316 +93.1 18.421053 +95.1 21.052632 +100 44.736842 +102.9 7.894737 +105.3 44.736842 +109.9 7.894737 +120.1 10.526316 +120.9 34.210526 +188 15.789474 + +# SampleName = N-Glycolylneuraminate +# InChI = InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 +# InChIKey = FDJKUWYYUZCUJX-AJKRCSPLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.1718080000087 +# MSLevel = MS2 +# IonizedPrecursorMass = 326 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000010000111100001010001001100011100011110010010001011111111010111000000000000000000000000000 +55.4 9.589041 +57 19.178082 +59.1 41.09589 +68.8 6.849315 +71.2 27.39726 +72.7 6.849315 +76.1 16.438356 +78.9 15.068493 +81.1 36.986301 +83.3 82.191781 +85.3 16.438356 +89.2 5.479452 +91.1 8.219178 +94.9 38.356164 +96.3 9.589041 +97.2 6.849315 +100 100 +102.6 6.849315 +105.1 54.794521 +107.1 15.068493 +107.4 6.849315 +111.3 15.068493 +114.8 4.109589 +120.9 39.726027 +125 16.438356 +141.9 8.219178 +151.3 17.808219 +156.9 5.479452 +166.9 8.219178 +196.5 6.849315 +204.1 5.479452 + +# SampleName = N-Acetylputrescine +# InChI = InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) +# InChIKey = KLZGKIDSEJWEDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110000000100010001011100011110010001001010000001100100001100101011110110010000000000000000000000000000 +30.2 2.017485 +39.1 0.268998 +41.1 0.224165 +43.1 16.050213 +44 1.165658 +53.2 0.627662 +55.1 12.642905 +60.1 3.631473 +68.1 0.470746 +69.3 0.560412 +69.9 0.44833 +72.1 100 +77.3 0.067249 +78.8 0.425913 +96.3 0.224165 +114.1 0.537996 +216.4 0.089666 + +# SampleName = 5-Aminolevulinate +# InChI = InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) +# InChIKey = ZGXJTSGNIOSYLO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100010000100010000000100000100011001001011000101100000011100111111111010010000000000000000000000000000 +36.2 0.143232 +50.1 7.448078 +55 0.107424 +59.2 0.167104 +64.3 0.692289 +68.9 0.298401 +72.2 0.190976 +72.8 0.214848 +74.2 0.417761 +77.8 5.753163 +81.8 0.656481 +82.9 0.477441 +86.1 11.005013 +95.9 0.286465 +97.1 1.205538 +98.1 0.023872 +100 2.494629 +112.2 0.095488 +114 76.95154 +115.1 21.747434 +132 100 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.31781199998113 +# MSLevel = MS2 +# IonizedPrecursorMass = 238 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +32.1 0.333724 +41.2 0.248829 +42.2 0.052693 +42.9 0.073185 +44.4 0.023419 +53.1 0.052693 +55.2 0.638173 +56.2 0.01171 +57.3 0.351288 +58.4 0.275176 +63.3 0.052693 +65.1 0.494731 +67 3.843677 +68.2 0.061475 +68.9 0.093677 +70.1 0.143443 +74.3 0.020492 +74.9 0.108314 +77.1 2.605386 +77.9 0.087822 +79 0.240047 +80.2 0.06733 +81 0.064403 +81.9 0.01171 +83.5 0.017564 +85.2 0.049766 +89 6.244145 +90 1.671546 +91.1 0.278103 +92.4 0.032201 +93.1 0.070258 +94.1 0.105386 +95.3 0.28103 +96.3 0.008782 +98.2 0.073185 +99 2.596604 +101 0.43911 +102.1 1.308548 +103.1 0.357143 +104.3 0.029274 +105.2 0.081967 +106.1 0.122951 +107.2 0.035129 +108 0.040984 +109.1 0.038056 +111.1 1.270492 +113.2 0.699649 +113.9 0.070258 +115.3 6.55445 +116.2 8.103044 +117 0.207845 +120 0.049766 +120.5 0.014637 +124.2 0.190281 +125.1 100 +127.1 3.026932 +128.2 10.509368 +129.1 8.319672 +130.2 2.707845 +130.9 0.099532 +133.2 0.099532 +137.3 0.553279 +138.4 0.023419 +139 0.629391 +141.1 2.892272 +142.4 0.67623 +142.9 0.398126 +144.2 0.875293 +145.2 0.444965 +147.1 0.017564 +148.4 0.01171 +149.2 1.375878 +149.9 0.222482 +151.2 1.566159 +152.3 3.284543 +153.3 3.583138 +154.2 2.046253 +155.2 0.336651 +156.3 0.45082 +157.1 0.696721 +162.1 0.330796 +163.2 2.034543 +165.1 3.76171 +167.4 0.032201 +168.3 0.035129 +169.1 0.073185 +170 0.070258 +171.2 0.102459 +172.1 0.032201 +176 0.043911 +178.2 0.087822 +179.2 0.070258 +182.3 0.032201 +184.3 0.07904 +189 0.020492 +189.7 0.014637 +191.1 0.029274 +192.2 0.023419 +204 0.032201 +220.3 0.014637 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.950637999987975 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +50.9 1.863354 +55.1 3.416149 +60.3 2.173913 +72.9 5.900621 +80.7 31.36646 +83.2 3.726708 +84.9 1.242236 +87 7.453416 +95.8 1.242236 +98.9 6.832298 +100.9 3.726708 +104.9 78.571429 +109.1 29.503106 +112.7 1.552795 +113.2 8.385093 +115.3 2.173913 +118.8 4.347826 +123.2 2.795031 +137.4 4.037267 +138.1 19.565217 +141.3 40.372671 +155 20.496894 +156.2 100 +173.3 88.198758 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +39.2 8.780488 +40.9 90.243902 +43 59.02439 +44 100 +54.4 3.902439 +55.3 12.195122 +56.2 5.365854 +57.3 1.463415 +72.9 2.926829 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.80368799998541 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +56.4 0.019225 +67 0.249928 +69.2 0.730558 +70.2 0.03845 +72.4 0.03845 +74 0.269153 +84.3 100 +85.1 0.567144 +88.1 0.086514 +95.1 0.115351 +96.2 0.057676 +97.3 0.096126 +101.1 0.297991 +102.3 0.288378 +111.3 0.057676 +112 0.269153 +112.5 0.067288 +115 0.086514 +128.9 0.769009 +130.1 21.118908 +147 1.432279 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +30.1 2.160761 +41.2 7.778738 +43.1 44.252377 +43.9 62.489196 +55.2 8.815903 +56.1 0.864304 +57.2 4.580812 +59 3.457217 +66.9 0.864304 +69 14.26102 +72.8 2.07433 +73.8 1.210026 +83.3 1.210026 +86.2 100 +88.1 2.506482 +96.9 0.605013 +115 18.236819 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.80368799998541 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +39.2 1.425178 +40.8 8.07601 +42 3.562945 +43.2 2.850356 +55.3 13.064133 +56.2 70.783848 +65.2 4.750594 +67 25.653207 +68 4.038005 +69.3 18.764846 +77.3 1.662708 +83 1.662708 +84.3 100 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.80368799998541 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +49.8 0.068971 +56.7 0.034486 +68.9 0.758686 +74 0.094836 +83.3 1.241486 +84 6.664368 +90.8 0.086214 +96.2 0.112079 +96.8 0.275886 +98.2 0.051729 +101.2 0.405207 +102.4 0.068971 +111.8 0.146564 +112.5 0.034486 +115.3 0.370722 +118.8 0.025864 +128.8 2.638158 +130.2 40.184499 +146.5 0.224157 +147.1 100 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -302.7296959999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 427 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +86.1 7.449393 +98 0.48583 +99 25.82996 +99.8 1.376518 +112.4 0.323887 +122.4 0.242915 +128.1 1.862348 +129 0.404858 +141 6.477733 +142.2 1.94332 +156.1 1.214575 +167.2 1.133603 +174.1 1.781377 +174.5 0.404858 +195.3 3.562753 +208.2 0.323887 +212.4 11.497976 +226.8 0.242915 +237.3 1.862348 +241.4 0.97166 +254.2 0.323887 +269.7 3.805668 +349.6 0.809717 +367.6 34.736842 +391.2 0.647773 +409.8 100 +427.5 16.59919 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.31781199998113 +# MSLevel = MS2 +# IonizedPrecursorMass = 238 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.3 0.001828 +86.8 0.006093 +91.3 0.022849 +98.8 0.002742 +104 0.042955 +106.4 0.002742 +109.3 0.002742 +116.9 0.003656 +123.4 0.001828 +124.8 0.153542 +126.4 0.002437 +128 0.003656 +130.4 0.001523 +134.7 0.001219 +135.9 0.000914 +140.9 0.003046 +142.4 0.005788 +144.3 0.003656 +145.5 0.001523 +147.3 0.001523 +148.2 0.007007 +151.4 0.004874 +152.2 0.044783 +153.7 0.004265 +161.3 0.003351 +163.3 0.042346 +165.1 0.018888 +169.1 0.001523 +170 0.002437 +172.2 0.001828 +174.1 0.00396 +175 0.002133 +176.7 0.001523 +179.2 0.271746 +180 0.001219 +187.9 0.002742 +189.2 0.025895 +191.5 0.004265 +192.3 0.004874 +193.7 0.002742 +202 0.002437 +203.1 0.031379 +206.2 0.070069 +207.2 1.406558 +208.8 0.005179 +220.1 1.357815 +221.3 0.546233 +238.1 100 +239 0.010967 +247.3 0.014318 +256.2 0.005179 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -249.2971559999546 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +113.2 0.208563 +149.1 0.318979 +152.2 0.318979 +164.9 0.036805 +182.3 0.539811 +186.1 0.049074 +192.3 0.245369 +199.2 0.895596 +211.4 0.122684 +227.1 8.747393 +257.2 0.061342 +261.3 0.269906 +279.6 0.355785 +292.1 0.098147 +331.3 0.061342 +348.1 0.245369 +363.2 0.036805 +376.1 0.036805 +390.4 0.134953 +391.6 7.692308 +408.8 100 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -302.7296959999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 427 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +70.3 0.516351 +82.2 5.335628 +86.2 100 +97 3.270224 +98.1 10.843373 +99.2 90.361446 +99.9 9.982788 +123.4 1.032702 +128.1 17.211704 +135 0.860585 +141.2 28.571429 +142.3 7.57315 +151.3 2.581756 +156.4 7.57315 +167.1 7.57315 +174.1 4.475043 +178.3 1.376936 +195.5 19.104991 +209.1 0.516351 +210.2 0.860585 +212.3 16.006885 +222.2 0.516351 +237.3 2.409639 +241.6 0.860585 +251.2 0.688468 +269.5 2.065404 +349.3 1.549053 +367.5 6.196213 +409.7 12.736661 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.31781199998113 +# MSLevel = MS2 +# IonizedPrecursorMass = 238 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +32 0.13287 +42.3 0.002857 +55.4 0.008572 +57.2 0.074293 +58.3 0.01143 +66.9 0.657209 +69.2 0.022859 +70 0.01143 +81 0.015716 +87 0.06715 +89.1 0.015716 +90.1 0.095724 +91.1 0.168588 +95 0.091438 +99.2 0.071436 +100.9 0.01143 +103 0.008572 +104.1 0.110011 +104.9 0.022859 +108.2 0.01143 +109.1 0.022859 +111 0.014287 +115.1 0.021431 +116.1 0.027146 +117.3 0.062863 +118.9 0.018573 +120.8 0.007144 +125 31.584587 +126.2 0.057149 +127.3 0.077151 +128.1 0.037147 +129 0.051434 +131.6 0.007144 +133.2 0.018573 +137.2 0.024288 +139 0.208592 +141.1 0.585773 +142.4 0.04429 +142.9 0.112868 +144.3 0.054291 +147 0.012858 +147.9 0.017145 +149.3 0.141443 +151.2 0.571486 +152.2 3.953252 +153.1 0.240024 +154.2 0.347178 +155 0.025717 +156.4 0.045719 +157.1 0.040004 +161.2 0.017145 +163.2 4.46759 +165.1 1.621591 +167.9 0.005715 +171.2 0.027146 +172 0.061435 +175.3 0.05572 +177 0.115726 +179.2 36.313631 +181.5 0.007144 +184.2 0.097153 +185.2 0.374323 +189.2 4.274713 +191.2 0.360036 +192.1 0.242881 +193.3 0.05572 +202.1 0.045719 +203.1 0.225737 +205.3 0.012858 +206.1 0.285743 +207.1 65.442259 +209.1 0.048576 +211.3 0.007144 +218.4 0.017145 +220.3 57.107139 +221.4 0.528624 +225.2 0.028574 +236.6 0.005715 +238.3 100 +247.4 0.03286 +259.2 0.005715 + +# SampleName = 2-Guanidinobenzimidazole +# InChI = InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) +# InChIKey = JJWCTKUQWXYIIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.071287999976 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000010000000001011110011000000000001000010001100000000000011110010000010101010000101000101100001010011101000000000000000000000000000 +50.1 0.202235 +54.2 0.075838 +68.1 0.450516 +71.8 0.004514 +76.2 0.032502 +77.8 0.004514 +85.9 0.031599 +93.9 0.004514 +99.1 0.027988 +100.9 0.009931 +102.7 0.003611 +103.8 0.014445 +107.9 0.020765 +109.3 0.004514 +112.4 0.003611 +113.1 0.010834 +115 0.015348 +116.1 0.021668 +116.4 0.005417 +118.3 0.008126 +123.3 0.014445 +125.1 0.018057 +126.2 0.076741 +127 0.032502 +132.1 0.01264 +134.2 2.917968 +141.1 0.119174 +144.4 0.027085 +159.2 1.472527 +175.1 0.009028 +176.2 100 +176.9 0.003611 +194.2 0.008126 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +57 0.537634 +83 0.430108 +87.2 1.612903 +90.8 4.408602 +94.9 1.075269 +97.1 0.967742 +99.2 0.645161 +105 2.258065 +109.3 0.967742 +116.9 0.752688 +119 11.397849 +120.8 0.752688 +123 0.967742 +126.1 0.860215 +131.2 0.215054 +132.7 0.430108 +142.1 11.290323 +148.1 18.172043 +151.1 0.430108 +152 100 +152.9 0.322581 +163.1 4.301075 +163.9 0.537634 +167.1 3.225806 +167.9 3.010753 +168.4 0.645161 +170.1 2.258065 +175.1 0.860215 +183.2 2.795699 +195.2 3.11828 +196.3 7.741935 +198.5 6.55914 +203.6 1.075269 +206.3 1.182796 +206.9 2.043011 +220.1 1.612903 +221.2 10.752688 +238.1 9.462366 +239.5 3.225806 +246.6 0.430108 +247.5 3.225806 +256.4 8.387097 +337.7 1.075269 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -249.2971559999546 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +57.3 0.671463 +71.2 3.117506 +86.2 100 +103.7 0.335731 +112.9 0.863309 +136 6.18705 +141 0.815348 +147.1 0.28777 +149 22.206235 +151.9 1.055156 +165.4 5.131894 +167.2 2.446043 +171.1 1.055156 +182.3 11.366906 +192.3 0.911271 +198.1 0.191847 +199.3 86.714628 +211.1 0.239808 +227.2 11.558753 +280.8 0.28777 +287.9 0.239808 +295.5 7.673861 +408.5 0.623501 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -249.2971559999546 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +57.2 0.993677 +71 1.626016 +86.3 100 +104.1 0.180668 +113.3 0.361337 +113.5 0.150557 +118.9 0.451671 +123.1 0.692562 +135.3 0.301114 +136.2 4.637157 +141.2 0.180668 +147 0.180668 +149.3 11.442337 +151.8 0.271003 +165.2 2.830473 +182.2 2.168022 +189.6 0.120446 +199.4 5.96206 +221.1 0.120446 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -302.7296959999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 427 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +106.1 0.252951 +140.9 0.337268 +174 0.421585 +187.1 0.463744 +191.3 1.096121 +212.2 0.29511 +269.3 0.126476 +307.7 0.210793 +367.5 19.519393 +391.6 0.210793 +409.9 100 +427.6 49.409781 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.3043999999918 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +42.7 40 +57.3 46.666667 +65.3 100 +66.8 13.333333 +69 53.333333 +71.1 73.333333 +77.3 73.333333 +91.8 53.333333 +101.9 73.333333 + +# SampleName = Isoguvacine +# InChI = InChI=1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H +# InChIKey = KRVDMABBKYMBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000001100000100010001100000011100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +15.5 0.425532 +30.2 2.978723 +36 0.510638 +40.2 0.255319 +46.2 7.744681 +49.3 0.93617 +61 7.148936 +69.1 1.106383 +74.2 0.340426 +76.7 1.021277 +78.2 0.765957 +81.9 0.595745 +82.9 1.531915 +85.8 0.340426 +90.8 1.87234 +93 6.978723 +96 0.765957 +111.3 49.446809 +128 100 + +# SampleName = Isonicotinate +# InChI = InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H +# InChIKey = TWBYWOBDOCUKOW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +45.1 12.071331 +62.8 1.920439 +74.7 0.548697 +78.7 0.823045 +80.1 9.739369 +89.1 19.20439 +96.1 12.757202 +107.4 6.721536 +124.3 100 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.41817999996192 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +55.1 0.076857 +56.3 0.145175 +71.8 0.068318 +72.8 0.042699 +74 0.093937 +83 0.230572 +84.2 100 +85 0.469684 +87.1 0.051238 +88.1 0.102477 +97.5 0.034159 +101.2 3.091375 +101.9 2.263023 +114.9 0.085397 +115.4 0.017079 +130.1 49.41076 +147.1 1.101623 + +# SampleName = 4-QUINOLINONE +# InChI = InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) +# InChIKey = PMZDQRJGMBOQBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399998785 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000000000000001100000000000000000000111010001000000000000000110000100000001010000011100101110101010011111000000000000000000000000000 +36.2 0.073185 +46.2 0.263466 +50.2 1.536885 +54.9 0.424473 +59.3 0.14637 +61.2 0.980679 +69.2 0.980679 +69.4 0.131733 +70.9 0.775761 +72.1 0.409836 +72.7 0.204918 +73.7 0.073185 +76.6 0.102459 +81.9 0.14637 +83.2 2.34192 +87.8 0.307377 +91 0.248829 +92.9 0.248829 +97 0.351288 +101.3 0.234192 +104.1 0.278103 +105.1 0.14637 +111.3 2.107728 +114.2 1.083138 +117 0.087822 +118.1 0.629391 +127.9 0.483021 +129 1.771077 +144.8 0.087822 +146.1 100 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +63.1 6.339144 +70.7 0.105652 +76.8 1.056524 +79.7 0.264131 +81.1 1.267829 +98.8 0.475436 +106.7 4.067618 +107.4 0.528262 +110.9 0.105652 +116.1 0.211305 +120.8 8.029583 +124.9 2.430005 +129.8 5.599577 +139.1 3.380877 +140.2 8.452192 +157.1 100 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 131451.39670795464 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +33.3 0.116701 +37.1 0.181535 +57.5 0.103734 +59 0.816909 +73.3 0.168568 +76.5 0.064834 +78.4 0.233402 +81 0.077801 +83 0.025934 +85.2 0.051867 +87.3 0.32417 +88.8 0.0389 +93.3 0.842842 +95.2 0.129668 +99.8 0.246369 +104.2 0.363071 +105 0.635373 +106.9 0.103734 +110.9 0.220436 +112.2 0.129668 +118.2 0.32417 +119.9 2.087656 +121.4 0.051867 +122.8 0.0389 +132.1 0.803942 +136 0.077801 +137.4 0.0389 +145 1.024378 +146.5 1.945021 +147.1 100 +160.2 0.025934 +163.6 0.064834 +171 0.272303 +176 0.051867 +190.4 0.051867 +197.2 0.051867 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +50.1 48.602151 +54 11.397849 +68.2 89.247312 +75.7 5.806452 +79.9 1.290323 +80.8 1.72043 +82.8 2.150538 +86.1 3.225806 +90.2 0.430108 +94 1.72043 +99.2 8.172043 +101.1 1.72043 +103 1.075269 +104.2 3.655914 +109 1.075269 +112 1.505376 +113.2 2.150538 +115.1 3.010753 +117.7 1.290323 +121.9 1.075269 +123.1 5.591398 +124.9 4.516129 +126 15.268817 +127 6.236559 +129.8 7.741935 +140.2 2.365591 +141.2 34.623656 +144.2 12.043011 +145.1 0.430108 +159.3 75.698925 +176.2 100 + +# SampleName = Isoguvacine +# InChI = InChI=1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H +# InChIKey = KRVDMABBKYMBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000001100000100010001100000011100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +19.5 33.333333 +30.3 100 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +36.2 11.340206 +43.1 7.216495 +50 67.010309 +70.9 5.154639 +73.8 3.092784 +81.1 39.175258 +83.1 16.494845 +85.1 19.587629 +87.2 7.216495 +90.8 7.216495 +95.3 23.71134 +96.8 12.371134 +98.2 8.247423 +99.3 32.989691 +100.4 8.247423 +103.3 3.092784 +106.9 5.154639 +109 14.43299 +113.3 24.742268 +114.2 9.278351 +115 12.371134 +116.1 10.309278 +116.9 3.092784 +123.1 44.329897 +124.6 6.185567 +126 16.494845 +127.1 11.340206 +129.9 100 +141.1 78.350515 +143.4 8.247423 +144 27.835052 +148 9.278351 +158.2 5.154639 +159 23.71134 +176.3 43.298969 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.3043999999918 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +57.1 7.207207 +69.1 17.117117 +70.7 17.117117 +72.6 1.801802 +73.9 8.108108 +80 2.702703 +85 24.324324 +86.7 3.603604 +88.1 15.315315 +89 10.810811 +94.9 10.810811 +98.7 19.81982 +99.4 5.405405 +113 81.981982 +129.8 7.207207 +130.8 19.81982 +148.2 100 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +43.1 9.375 +55 14.0625 +69.3 6.25 +72.2 17.1875 +80.7 10.9375 +81.2 46.875 +83.4 6.25 +85 26.5625 +86.1 7.8125 +87.2 12.5 +91.3 7.8125 +95.4 32.8125 +97 21.875 +102.9 10.9375 +113.4 14.0625 +115.4 6.25 +123.3 9.375 +130.2 100 +176.4 6.25 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 171468.23144695463 +# MSLevel = MS2 +# IonizedPrecursorMass = 343 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +59.3 0.122119 +78.9 1.48069 +97 100 +124.3 2.304992 +138.7 0.03053 +147.1 0.610594 +186.5 0.076324 +189 0.259502 +201 0.122119 +207.4 0.47321 +211.2 0.137384 +218.4 0.274767 +222.3 47.565257 +245.4 76.049458 +253.2 0.091589 +261.4 0.641123 +275.1 0.442681 +283.3 0.915891 +343.4 0.47321 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +62.9 75.735294 +68.8 14.705882 +69.3 2.205882 +77.1 36.764706 +81 11.029412 +84 2.205882 +95 2.941176 +111.8 5.147059 +117 46.323529 +120.6 4.411765 +130 100 +140.2 50.735294 +157 48.529412 + +# SampleName = 4-Aminoindole +# InChI = InChI=1S/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2 +# InChIKey = LUNUNJFSHKSXGQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000010011000000000001000010001000000000000000110010000010101010000101000101100001010011101000000000000000000000000000 +35 0.125209 +40.8 0.016694 +44.9 0.083472 +58.9 0.058431 +59.3 0.050083 +67.2 0.075125 +68.9 0.066778 +69.9 0.15025 +73 0.367279 +73.8 0.217028 +75.9 0.041736 +78.6 0.066778 +78.9 0.325543 +86.8 0.066778 +88.1 0.525876 +88.9 0.275459 +92.1 0.15025 +93.2 1.719533 +97.8 0.050083 +98.1 0.066778 +98.7 0.033389 +104.1 0.050083 +106 19.307179 +110.3 0.050083 +116.2 20.984975 +117.2 5.250417 +130.8 0.058431 +131.9 6.686144 +133.1 100 +134 3.080134 +144.1 0.133556 +467.9 0.033389 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +42.8 36.363636 +55.2 81.818182 +77.6 100 +117.3 27.272727 +129.9 63.636364 + +# SampleName = ISOPENTYLAMINE +# InChI = InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3 +# InChIKey = BMFVGAAISNGQNM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599999615 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000000000000000100010000001100110100010000000000000001000000001110101011010110000000000000000000000000000000 +40.7 0.007469 +42.9 0.794658 +55.1 0.046305 +55.7 0.016431 +70.1 0.016431 +71 19.089728 +88.2 100 +105.9 0.050786 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -75.26604600002429 +# MSLevel = MS2 +# IonizedPrecursorMass = 421 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +58.9 0.971922 +71 0.161987 +78.2 0.269978 +79 100 +89.1 1.349892 +97 54.967603 +100.8 0.647948 +118.7 1.133909 +122.8 0.107991 +131.1 0.37797 +139.1 19.222462 +151.1 2.645788 +160.7 0.323974 +163.3 0.917927 +168.9 0.647948 +169.6 0.647948 +178.9 0.161987 +180.9 2.807775 +199.3 0.971922 +204.8 0.75594 +220.8 0.161987 +223 3.941685 +240.4 0.215983 +241.2 62.580994 +259 1.187905 +421.5 11.12311 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.7681159999629 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +69.9 100 +72.8 85.714286 + +# SampleName = 5-Aminoindole +# InChI = InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2 +# InChIKey = ZCBIFHNDZBSCEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000011000000000001000010001000000000000000110010000010101010000101000101100001010011101000000000000000000000000000 +56.2 11.764706 +69.8 35.294118 +72.6 10.294118 +73 17.647059 +76.9 7.352941 +79.2 4.411765 +88.1 13.235294 +89 100 +91.8 5.882353 +105.8 25 +116 41.176471 +116.4 16.176471 + +# SampleName = IMIDAZOLE +# InChI = InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) +# InChIKey = RAXXELZNTBOGNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000000000000000000000001110000000000000010000101000101100001000011001000000000000000000000000000 +11 0.151378 +42.2 9.415683 +67.7 0.181653 +69.2 100 +73.1 0.211929 +90.7 0.484408 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 22.182820000011816 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +56.9 0.552486 +73.3 4.235727 +82.7 1.473297 +100.7 3.314917 +105.2 3.130755 +110.9 0.552486 +118.2 2.394107 +120.1 1.289134 +127.1 1.289134 +135.3 4.235727 +143.1 49.355433 +156.8 0.552486 +160.8 3.130755 +162.3 1.104972 +163 1.104972 +164.2 15.653775 +165.9 0.92081 +170.3 1.841621 +171.2 0.736648 +174.4 4.051565 +176.5 1.104972 +179.2 4.051565 +187.2 1.657459 +188.3 37.016575 +193 0.92081 +195.1 0.552486 +203.9 1.841621 +210.1 11.418048 +218.1 0.736648 +220.7 0.368324 +226.3 5.3407 +232.5 4.41989 +240.2 4.235727 +245.4 3.314917 +247.6 0.92081 +249.1 20.994475 +250.5 7.18232 +262.1 100 +264 0.92081 +273.7 4.788214 +291.2 59.116022 +308.2 28.176796 + +# SampleName = IMIDAZOLE +# InChI = InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) +# InChIKey = RAXXELZNTBOGNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000000000000000000000001110000000000000010000101000101100001000011001000000000000000000000000000 +32.8 0.046271 +35.1 0.100254 +42.1 0.632374 +68.1 0.053983 +69.2 100 +151.7 0.046271 + +# SampleName = IMIDAZOLE +# InChI = InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) +# InChIKey = RAXXELZNTBOGNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000000000000000000000001110000000000000010000101000101100001000011001000000000000000000000000000 +25.3 1.153846 +41.5 2.115385 +42.2 25.961538 +69 100 +106.9 2.307692 +118.7 0.576923 +191.3 3.076923 + +# SampleName = b-Guanidinopropionate +# InChI = InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h8H,5-6H2 +# InChIKey = KMXXSJLYVJEBHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001000001100000100100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +36 0.047485 +50 1.645016 +52.1 0.03731 +59.6 0.040701 +64.1 0.09497 +67.8 0.023742 +68.8 0.061052 +71 0.020351 +71.9 0.803853 +73.1 0.15263 +77.8 0.444324 +81.9 0.064444 +82.5 0.020351 +86.3 0.03731 +90 3.069566 +96.8 0.312044 +100.2 0.281518 +114 2.364074 +115.3 8.889869 +131.9 100 + +# SampleName = Isonicotinamide +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) +# InChIKey = VFQXVTODMYMSMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000001000000010000010000000000010000001000110000000000000010000101000101100101010011111000000000000000000000000000 +40.9 0.072244 +44.8 0.028898 +53 0.033714 +55.2 0.07706 +59.3 0.057795 +60.9 0.009633 +62 0.03853 +63.2 0.028898 +67.1 0.024081 +74 0.274527 +77 0.024081 +78 0.727255 +79 0.178202 +80.2 26.739874 +87.8 0.033714 +91 0.033714 +92.3 0.337138 +93.6 0.024081 +95 10.037085 +96.1 1.290758 +104.9 0.101141 +106.1 0.943987 +122.2 0.057795 +123.1 100 + +# SampleName = Isonicotinate hydrazide +# InChI = InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +# InChIKey = QRXWMOHMRWLFEY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.1878439999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010011000000000000001000000010110010000000000010000001000110100000010000010000101000101100101010011111000000000000000000000000000 +43.9 0.015116 +58.7 0.070543 +60.2 0.181397 +61.1 0.090698 +62.6 0.035272 +71.2 0.015116 +74.1 0.886829 +78 8.601229 +79.2 0.04031 +79.8 0.030233 +83.1 0.08566 +84 0.08566 +85 0.060466 +86.6 0.25194 +88.1 0.206591 +89.1 0.312406 +92.8 0.065504 +102.9 0.216668 +105.2 0.095737 +106.1 10.258994 +106.9 0.04031 +108.1 0.277134 +109.2 0.080621 +109.9 0.035272 +120.3 0.151164 +121.3 18.447042 +129.9 0.020155 +137.1 0.161242 +138.2 100 +158.4 0.020155 +172.5 0.090698 + +# SampleName = b-Guanidinopropionate +# InChI = InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h8H,5-6H2 +# InChIKey = KMXXSJLYVJEBHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001000001100000100100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +29.8 0.793651 +41 3.968254 +43 60.31746 +44 4.365079 +44.8 7.936508 +55.1 74.404762 +58.1 1.190476 +59 3.373016 +60.2 29.761905 +68.9 7.539683 +72 100 +72.9 24.801587 +86.1 1.984127 +96.9 0.992063 + +# SampleName = b-Guanidinopropionate +# InChI = InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h8H,5-6H2 +# InChIKey = KMXXSJLYVJEBHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001000001100000100100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +30.1 2.631579 +38.7 1.315789 +41.3 1.754386 +43 100 +44.7 3.947368 +52.7 1.315789 +55.2 55.701754 +57.3 2.192982 +60 16.22807 +71.9 18.859649 +72.7 6.578947 + +# SampleName = 2,4,5-Trichlorophenoxyacetate +# InChI = InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) +# InChIKey = SMYMJHWAQXWPDB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 76.84893999999076 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110010100110000000001001100001010001100011010001011110101001111000000000000000000000000000 +35.2 10.018553 +58.9 1.669759 +78.3 0.742115 +95 2.597403 +96.8 1.298701 +123.1 12.059369 +158.8 100 +195.3 14.656772 + +# SampleName = Isonicotinate hydrazide +# InChI = InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +# InChIKey = QRXWMOHMRWLFEY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.1878439999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010011000000000000001000000010110010000000000010000001000110100000010000010000101000101100101010011111000000000000000000000000000 +39.2 4.357143 +41.3 0.357143 +42.3 2.714286 +51.3 2.642857 +51.9 9.357143 +60.3 1.714286 +63.9 0.857143 +66 14.5 +66.9 1.642857 +69 0.285714 +76.1 0.571429 +77.9 5.5 +79.1 100 +80 4 +91.7 1.071429 +93.1 2.428571 +104.7 0.928571 +121.2 1.214286 + +# SampleName = Isonicotinate hydrazide +# InChI = InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +# InChIKey = QRXWMOHMRWLFEY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.1878439999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010011000000000000001000000010110010000000000010000001000110100000010000010000101000101100101010011111000000000000000000000000000 +39 0.462657 +42.3 0.903283 +45.1 0.330469 +50.9 0.286407 +52 0.352501 +53.9 0.132188 +56.4 0.727032 +57.2 0.330469 +59.2 1.013439 +60.2 6.983917 +60.6 0.220313 +65.9 19.101124 +66.5 1.013439 +67.4 0.17625 +68.3 0.154219 +70.1 0.925314 +72.4 0.17625 +74.2 0.969377 +76.2 0.17625 +76.8 0.154219 +77.9 24.763164 +79 53.86649 +80 1.828597 +82.4 0.220313 +88.3 0.462657 +91.4 0.572813 +93.1 34.831461 +94.2 0.991408 +96.4 0.264375 +103.8 0.198282 +104.9 0.594845 +105.3 0.68297 +107 0.528751 +108.2 1.916722 +109.4 2.004847 +110.3 1.343908 +119.2 2.137035 +121 100 +137 0.85922 +138.1 1.343908 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.12522399998488 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +45.7 0.004499 +60.2 0.092228 +67.1 0.038241 +68.9 0.04274 +70 0.053987 +71.2 0.107974 +73.8 0.022495 +77.2 0.038241 +78.5 0.013497 +80.8 0.015746 +85.1 0.119222 +88 0.062985 +95 0.155213 +102.9 1.084242 +112.5 0.026994 +113.2 0.240693 +127.9 0.132718 +129.3 0.107974 +130.1 100 +146.1 0.038241 + +# SampleName = Isonicotinate hydrazide +# InChI = InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +# InChIKey = QRXWMOHMRWLFEY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.1878439999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010011000000000000001000000010110010000000000010000001000110100000010000010000101000101100101010011111000000000000000000000000000 +39 2.549773 +42.2 3.283269 +42.8 0.279427 +44.7 0.488998 +51.2 1.117709 +52 1.74642 +56.4 0.593783 +56.9 0.279427 +59.2 0.628711 +60.1 3.597625 +65.1 0.279427 +66.1 26.056584 +66.9 1.536849 +69.8 0.174642 +75.8 0.454069 +76.8 0.314356 +78 15.822564 +79 100 +80 3.318198 +82.3 0.66364 +91.1 1.501921 +92 1.012924 +93.1 12.85365 +94.1 0.20957 +104.2 0.139714 +105 1.152637 +108 1.536849 +108.4 0.384212 +110.1 0.593783 +119.1 1.047852 +121.1 15.403423 +136.7 0.314356 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -245.33397199996898 +# MSLevel = MS2 +# IonizedPrecursorMass = 485 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +129.4 1.666667 +133.9 6.666667 +161.9 10.833333 +163.3 55.833333 +176.1 100 +177.3 7.5 +187 2.916667 +205.4 25.833333 +239.5 4.166667 +255.3 9.166667 +256 3.75 +303.2 2.083333 +324.6 18.333333 +348.2 6.25 +366.6 4.166667 + +# SampleName = Galactosamine +# InChI = InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +36.2 1.289134 +44.2 0.394633 +45.1 4.367272 +46.1 1.131281 +55.1 2.525651 +57.3 2.999211 +57.9 0.184162 +59 1.262826 +60.3 1.131281 +61 0.578795 +63 0.657722 +68.3 0.789266 +69 1.63115 +70 1.368061 +70.4 0.23678 +72.1 100 +72.9 0.789266 +76.4 0.157853 +80.2 3.02552 +81 0.868193 +82 0.815575 +83 2.657195 +84.2 6.49829 +85 3.70955 +85.9 0.631413 +86.9 0.973428 +89.1 23.388582 +90.1 0.973428 +90.9 0.368324 +96.2 36.279926 +96.8 1.683767 +98.1 10.128913 +99.1 1.026046 +101 15.259142 +101.8 0.92081 +103.3 0.342015 +105.2 0.105235 +107 15.153907 +108.1 2.394107 +109.1 1.131281 +111.7 0.184162 +113.3 0.631413 +114.3 2.341489 +116.3 1.210208 +117 0.578795 +117.9 0.289398 +119.1 0.184162 +121.2 0.23678 +124.5 0.105235 +126.1 17.205998 +126.8 1.841621 +131.1 0.315706 +131.8 0.526177 +135.4 0.131544 +144.2 10.970797 +144.9 1.841621 +146.3 1.341752 +147.1 0.657722 +148.3 3.551697 +162.3 27.571692 +163.3 8.524073 +180 2.341489 + +# SampleName = Galactosamine +# InChI = InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6-/m0/s1 +# InChIKey = FZHXIRIBWMQPQF-KCDKBNATSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599996837 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000010001000011000001110000010100111111111010010000000000000000000000000000 +45.5 0.048996 +46 0.379716 +50.4 0.048996 +53.6 0.122489 +54.2 4.617834 +60.2 0.036747 +70 0.024498 +71.8 4.948555 +74.1 0.122489 +76 0.208231 +80 0.244978 +83.1 0.146987 +83.3 0.146987 +87.3 0.453209 +87.9 0.5512 +89 1.494366 +90.2 0.649192 +91.1 0.183733 +96 3.098971 +97.6 0.146987 +98 0.355218 +99 0.146987 +101.3 1.567859 +102.3 0.073493 +103.1 0.183733 +107 6.295933 +108.2 0.416463 +112.1 0.477707 +112.9 0.097991 +113.4 0.048996 +114.2 0.061244 +116.1 1.482117 +117.3 0.734934 +120 0.367467 +120.5 0.073493 +125.9 4.924057 +127 0.342969 +129.2 0.073493 +129.7 0.183733 +131.3 0.502205 +138.6 0.183733 +144 4.103381 +145.1 0.673689 +146.1 0.796178 +147 0.281725 +148.2 3.735914 +162.2 100 +163.2 87.322391 +180.2 82.839294 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.12522399998488 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +43.2 0.030152 +60.1 0.06533 +67 0.13066 +68.2 0.040203 +69.2 0.045228 +71.2 0.437208 +77 7.075732 +85 0.115584 +89.2 0.015076 +95.2 0.849289 +101.2 0.120609 +102 1.145786 +103.2 39.760792 +105.2 0.050254 +112 0.025127 +113.5 0.060305 +128.3 2.035278 +129.2 0.286447 +130.1 100 +146.4 0.286447 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.950637999987975 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +57.1 30.909091 +59.6 7.272727 +60.2 3.636364 +80.9 98.181818 +82 34.545455 +84.3 10.909091 +91 21.818182 +92.3 7.272727 +94 10.909091 +95 7.272727 +95.9 29.090909 +97.8 10.909091 +98.7 29.090909 +99.9 25.454545 +105.1 72.727273 +109.2 100 +110.1 34.545455 +112.1 21.818182 +114 10.909091 +138 49.090909 +141.4 54.545455 +155.4 45.454545 +156.4 21.818182 +173.3 49.090909 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +59 1.141925 +68.9 0.978793 +69.6 0.489396 +72.9 1.631321 +81.1 1.957586 +83.3 0.978793 +84.9 0.815661 +87.3 2.610114 +88.3 0.978793 +91 12.071778 +96.9 1.141925 +104.9 3.752039 +109.2 1.631321 +110.2 3.099511 +111.2 1.141925 +117 0.652529 +119.2 7.66721 +121.8 0.652529 +122.4 1.305057 +123.3 0.652529 +125.1 4.404568 +132.7 0.815661 +135 9.787928 +136.9 1.631321 +137.7 1.305057 +138.9 0.815661 +142.2 12.561175 +148.1 14.51876 +150.1 0.978793 +151.1 2.936378 +152.3 100 +163 2.610114 +164.9 0.978793 +168.9 0.652529 +178.5 2.936378 +182.9 1.305057 +198.5 5.220228 +207.2 2.28385 +220.7 3.425775 +238 0.978793 +246.7 0.978793 +247.1 0.489396 +256.6 2.773246 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.12522399998488 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +46 0.097395 +51 0.28001 +62.5 0.036523 +64.7 0.073046 +66.9 0.133918 +67.5 0.073046 +70.1 0.097395 +71.3 0.316533 +75 0.146092 +77 100 +78 0.036523 +80.7 0.036523 +85.3 0.048697 +91 0.28001 +95.2 7.304602 +100.9 1.485269 +102 6.866326 +103.2 78.500122 +104.4 0.08522 +119 0.146092 +127.9 4.102751 +128.8 0.401753 +130.1 38.79961 +146.4 0.267835 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.56313599997134 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +46.2 8.955224 +56.9 8.955224 +59 29.850746 +60.1 19.402985 +67.9 35.820896 +69.2 22.38806 +70.9 7.462687 +71.8 100 +72.4 17.910448 +74.2 61.19403 +79.3 11.940299 +80.9 23.880597 +83.3 13.432836 +84.9 76.119403 +86.4 14.925373 +87.5 5.970149 +91.2 32.835821 +95.7 14.925373 +100.4 23.880597 +105.2 14.925373 +106.9 4.477612 +112.3 89.552239 +114.2 44.776119 +114.5 13.432836 +119.2 22.38806 +123.2 7.462687 +132.1 37.313433 +133.8 5.970149 +136.1 31.343284 +160.9 7.462687 +163.8 8.955224 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -245.33397199996898 +# MSLevel = MS2 +# IonizedPrecursorMass = 485 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +176 48.960739 +177.2 1.385681 +230.9 0.692841 +255 3.002309 +256.3 2.771363 +257.5 1.385681 +302.6 0.692841 +354.6 1.154734 +362.5 8.314088 +370.4 1.616628 +387.6 2.540416 +468.6 1.616628 +485.5 100 + +# SampleName = Glucosaminate +# InChI = InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 +# InChIKey = UFYKDFXCZBTLOO-TXICZTDVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.56313599997134 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000011100010100000010000100100000000011001000011000001110000010100111111111010010000000000000000000000000000 +45.1 45.454545 +55.1 54.545455 +56.9 36.363636 +60.1 54.545455 +67.9 81.818182 +70 100 +72.4 27.272727 +77.4 27.272727 +84.8 36.363636 +91 63.636364 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +55 2.538071 +56.8 2.030457 +68.3 9.137056 +69.1 7.614213 +72 1.522843 +84.3 3.553299 +85.4 10.659898 +92.2 14.720812 +117 3.553299 +118.3 7.106599 +132.2 9.64467 +134.1 8.629442 +159.1 100 +184.3 5.583756 + +# SampleName = Gramine +# InChI = InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 +# InChIKey = OCDGBSUVYYVKQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000010010110001101001000110001000000100100000110010000000000011000101000111101011010111101000000000000000000000000000 +41.2 0.172389 +46 3.361586 +56.1 0.071829 +57.1 0.272949 +62.6 0.028732 +70.2 0.387875 +70.4 0.071829 +72.2 0.071829 +76.9 0.387875 +83 0.071829 +83.4 0.114926 +86.1 0.229852 +88.2 0.703922 +95.6 0.043097 +98.7 0.043097 +101.7 0.359144 +103.1 2.370349 +104.6 0.086195 +106 0.071829 +127.8 0.905042 +130.1 100 +145.9 0.114926 +158.4 0.244218 + +# SampleName = Glucosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-QZABAPFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +30 1.515152 +38.7 0.568182 +40.9 8.901515 +43 4.734848 +44 31.25 +45 60.984848 +46.1 72.916667 +53.2 4.166667 +53.9 0.94697 +55.1 18.75 +56.1 32.007576 +57.3 25 +57.9 6.439394 +59.1 3.787879 +60.2 64.204545 +61.2 8.712121 +68.2 23.106061 +69.1 39.204545 +70 26.136364 +72 100 +72.8 5.492424 +74.3 1.325758 +79.4 3.409091 +80 7.575758 +81.3 7.765152 +82.2 2.462121 +83.1 2.272727 +84.1 33.522727 +85.3 17.234848 +86.2 4.545455 +87 1.325758 +91.3 4.734848 +92.9 0.757576 +96 8.333333 +97 4.924242 +98 3.598485 +99.4 0.568182 +105.2 1.136364 +107.1 2.083333 +114.4 0.94697 +115 1.893939 +120 1.136364 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.9445160000173 +# MSLevel = MS2 +# IonizedPrecursorMass = 284 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +50.1 0.086235 +55.2 0.185738 +57.2 0.218905 +59.1 0.033167 +61 0.039801 +68.9 0.225539 +70.9 0.15257 +72.9 0.364842 +85.4 0.245439 +87.3 0.099502 +97.1 0.086235 +98 0.046434 +98.8 0.258706 +99.8 0.059701 +101.8 0.026534 +105.1 0.039801 +107.3 0.026534 +109.2 0.126036 +109.9 0.391376 +115.3 0.126036 +123.1 0.119403 +133 0.145937 +135 3.031509 +137 0.013267 +141.2 0.033167 +143.9 0.026534 +145.5 0.026534 +147.5 0.039801 +149.3 0.099502 +150.3 0.099502 +152.2 100 +153.1 0.298507 +153.6 0.046434 +159.2 0.0199 +161.1 0.053068 +163.8 0.039801 +167 0.013267 +170 0.0199 +192 0.013267 +206.2 0.066335 + +# SampleName = Glucosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-QZABAPFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +29.5 0.30175 +31.3 0.4828 +41.1 2.534701 +42.2 0.4828 +43.1 1.810501 +44.2 7.181654 +44.9 23.717562 +46 36.753168 +52.8 0.4828 +53.4 0.2414 +55.1 8.449004 +56.2 7.181654 +57.2 15.992758 +58.1 2.776101 +59.2 2.293301 +60.1 34.640917 +61.4 5.612553 +63 1.025951 +64.6 0.1207 +68.2 7.483404 +69.1 18.165359 +69.8 14.785757 +72 100 +72.9 2.172601 +73.9 1.267351 +79.5 0.78455 +80.2 5.914303 +81.3 4.948702 +82 2.353651 +83.2 1.870851 +84 49.305975 +85 26.010863 +85.9 4.164152 +87.2 0.66385 +87.4 0.90525 +89.3 9.233555 +90.2 1.327701 +90.8 0.66385 +94.9 0.78455 +96 12.130356 +97 8.630054 +97.8 8.630054 +99.1 1.870851 +100.2 0.9656 +100.9 1.025951 +102 2.232951 +102.9 1.508751 +105 0.66385 +106.8 1.207001 +108 1.267351 +109.2 2.836451 +114.1 3.862402 +116.1 1.207001 +116.8 1.448401 +119.1 0.54315 +121.2 0.30175 +126.3 4.526252 +127.2 1.870851 +127.6 0.6035 +144.1 1.810501 +145.1 1.327701 +162 1.508751 +163.3 1.086301 +180.2 0.4828 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 22.182820000011816 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +68.8 2.508961 +73.3 8.602151 +74.3 1.433692 +93.8 12.903226 +99 1.792115 +100.9 5.017921 +104.9 9.318996 +107.1 2.150538 +108 3.584229 +118.4 17.562724 +118.9 1.792115 +120.2 9.318996 +122.3 1.075269 +134.2 5.017921 +135.1 88.530466 +135.6 1.075269 +143.2 32.616487 +146.8 1.792115 +149.7 2.508961 +161.2 4.659498 +163.5 5.376344 +164.2 32.616487 +175.6 1.075269 +188.3 7.526882 +210.2 11.827957 +245.4 10.035842 +249.1 60.9319 +262.1 100 +273 15.412186 +291.4 13.978495 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -245.33397199996898 +# MSLevel = MS2 +# IonizedPrecursorMass = 485 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +62.8 10.638298 +84 10.638298 +102.1 34.042553 +106 4.255319 +134 100 +134.5 6.382979 +145.2 14.893617 +159.1 34.042553 +162.9 27.659574 +163.4 61.702128 +176.3 95.744681 +181.1 21.276596 +187.2 23.404255 +255.4 19.148936 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -346.8859519999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 471 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +131.3 3.202847 +148.9 1.067616 +174.9 6.049822 +196.5 2.135231 +235.4 2.846975 +323.8 1.067616 +453.3 1.067616 +471.7 100 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.3043999999918 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +64.8 33.333333 +69.1 72.222222 +70.3 44.444444 +71.9 44.444444 +84.8 66.666667 +87.7 27.777778 +91.9 100 +102.3 88.888889 +112.5 27.777778 +120.2 44.444444 +130.4 44.444444 +148 77.777778 + +# SampleName = Kynurenine +# InChI = InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 +# InChIKey = YGPSJZOEDVAXAB-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001100000000011001000011101100100101010101110111111011111000000000000000000000000000 +49.4 0.10661 +68.9 1.208244 +72.5 0.177683 +86.8 0.21322 +93.8 4.406539 +98.3 0.10661 +100 0.426439 +100.9 0.21322 +102.2 0.319829 +104.8 0.355366 +114.5 0.533049 +116.4 0.248756 +119.4 0.142146 +120 0.355366 +123.4 19.758351 +129.2 0.319829 +131.2 0.142146 +135.8 0.923952 +137.2 0.142146 +137.8 0.497512 +140.8 0.21322 +145.2 1.279318 +146.1 1.243781 +149 0.284293 +150.3 0.355366 +156.8 0.142146 +159.2 0.923952 +163.3 2.771855 +163.9 0.21322 +173.4 0.497512 +177.1 2.061123 +191.3 1.847903 +192.4 45.238095 +209.1 100 +245.4 0.319829 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -249.2971559999546 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +71.2 0.922131 +86 3.85929 +104.1 0.375683 +113.2 4.166667 +135.1 0.273224 +136 1.571038 +140.8 0.170765 +142.8 0.136612 +149.3 10.689891 +152.2 0.614754 +165.2 0.648907 +167.2 4.986339 +174.2 0.102459 +182.1 14.89071 +190.1 0.204918 +191.9 0.546448 +199.3 59.494536 +214.3 0.102459 +227.5 100 +237.8 0.102459 +239.4 0.170765 +245.7 0.273224 +259.5 0.102459 +261 0.375683 +279.4 1.434426 +295.5 8.094262 +316.5 0.102459 +345.3 0.307377 +390 0.375683 +391.5 0.751366 +408.9 15.505464 + +# SampleName = N-Glycolylneuraminate +# InChI = InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 +# InChIKey = FDJKUWYYUZCUJX-AJKRCSPLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.1718080000087 +# MSLevel = MS2 +# IonizedPrecursorMass = 326 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000010000111100001010001001100011100011110010010001011111111010111000000000000000000000000000 +82.2 3.024575 +96 0.94518 +99.9 62.94896 +109.5 1.323251 +110.5 2.268431 +113.8 4.15879 +121.9 8.695652 +128.3 1.890359 +130.8 1.701323 +138.7 0.378072 +146 0.567108 +152.4 3.402647 +167 1.512287 +171.9 1.134216 +179 2.457467 +182.9 3.780718 +188.4 2.268431 +217.3 1.512287 +227.2 1.512287 +234.1 2.268431 +236 0.567108 +249.2 1.890359 +253.1 2.268431 +266.1 1.134216 +276.5 1.323251 +277.6 1.701323 +279.8 1.134216 +290.4 16.257089 +292.4 7.372401 +294.4 3.591682 +308.2 22.68431 +309.7 100 +326.7 100 + +# SampleName = Ismelin +# InChI = InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) +# InChIKey = ACGDKVXYNVEAGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -191.7227039999716 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100101110001100000000110010100001100000110110000011010000011000100001101101011010010001000000000000000000000000000 +44 0.659564 +55.1 2.536783 +56.1 0.304414 +58.1 1.953323 +67.2 0.202943 +69.2 1.648909 +69.8 0.177575 +71.9 15.246068 +73.8 0.558092 +79.9 0.329782 +81 0.405885 +82.5 0.126839 +83.2 0.862506 +84.2 0.380518 +86.1 71.765601 +87 0.35515 +95.4 0.710299 +97.3 0.710299 +97.9 0.761035 +98.9 5.225774 +102.8 0.456621 +109 0.152207 +110.1 0.152207 +112 0.279046 +113.9 0.532725 +115.1 0.253678 +117.2 0.456621 +123.4 2.486048 +124.2 0.202943 +126.3 0.253678 +138.1 0.101471 +140.2 100 +156.7 0.253678 +157.2 0.684932 +171.2 0.253678 +181.6 0.329782 +182.5 0.279046 +197.6 0.101471 +199.3 6.08828 + +# SampleName = N-Glycolylneuraminate +# InChI = InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 +# InChIKey = FDJKUWYYUZCUJX-AJKRCSPLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.1718080000087 +# MSLevel = MS2 +# IonizedPrecursorMass = 326 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000100000011010010110000010000111100001010001001100011100011110010010001011111111010111000000000000000000000000000 +57 4.5 +59 12.5 +71 6.5 +76.1 9 +78 11.5 +80.9 9.5 +83.1 17 +85 5 +89.1 3 +93.3 4.5 +95.1 9 +96.8 5 +99.1 8 +100 100 +100.9 3 +104.9 19.5 +107.1 6.5 +108.1 5.5 +109.4 7.5 +109.8 1 +112.3 5 +113.5 2 +116.8 5 +119.2 3 +119.7 2.5 +121 21.5 +123.1 9.5 +124.1 3 +130 4 +131 5 +135.3 2 +139.1 5 +142 5 +142.9 1.5 +149.1 3.5 +151.1 7.5 +151.3 8 +153.1 6 +154.2 2.5 +161.2 6.5 +166 3.5 +167.1 6.5 +169 3 +175.4 2.5 +183.2 2.5 +195.8 4 +197.2 15.5 +198 4 +204.2 4.5 +205.5 4.5 +207.3 2 +208.5 2.5 +220.4 2 +231 1.5 +232.2 1.5 +248 6 +277.7 5.5 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.12522399998488 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +51 4.742849 +62.9 0.192678 +67.1 0.118571 +75.2 1.244998 +76.6 4.416778 +77.2 100 +84.9 0.029643 +89.1 0.163035 +91.2 0.237142 +95.2 4.683563 +101.1 1.156069 +102.2 5.513562 +102.9 12.820513 +105 0.133393 +119 0.133393 +128.3 0.874463 +128.7 0.222321 +130.1 3.186601 + +# SampleName = Gly-Leu +# InChI = InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 +# InChIKey = DKEXFJVMVGETOO-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -123.3683719999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000001110010000100010000011100101010011001010011000001100100010110101111111110010000000000000000000000000000 +30.1 0.313682 +43.3 0.073808 +44.1 0.230649 +46.1 0.405942 +56.9 0.027678 +69 0.350586 +70.4 0.036904 +72.9 0.092259 +73.1 0.064582 +80.3 0.04613 +84.3 0.525879 +86.2 100 +87.4 0.027678 +97.2 0.055356 +98 0.193745 +99.1 0.119937 +104.2 0.055356 +112.8 1.070209 +113.8 0.110711 +126.2 0.719624 +130.2 0.073808 +132.1 3.598118 +143.3 0.359812 +144.1 1.743703 +146 0.04613 + +# SampleName = 3-Amino-1,2-propanediol +# InChI = InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2 +# InChIKey = KQIGMPWTAHJUMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 92 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000101000001000010100100010000100100000000010001000011000001100000000100111011111010010000000000000000000000000000 +31.4 81.818182 +43.8 100 +45 54.545455 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = KOSRFJWDECSPRO-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -103.02685199997086 +# MSLevel = MS2 +# IonizedPrecursorMass = 277 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +68.9 0.345821 +71 0.74928 +73.3 0.288184 +74.7 0.230548 +76.5 0.115274 +80.7 0.403458 +84 43.976945 +85.1 0.461095 +89.1 0.691643 +97.3 1.498559 +99 0.230548 +102 7.608069 +105.2 2.074928 +105.7 0.634006 +111.4 6.570605 +115 0.403458 +122.9 0.288184 +129.1 6.224784 +130.2 33.717579 +131.2 0.461095 +135.1 0.230548 +147 0.74928 +148.3 31.815562 +157.2 0.92219 +160.9 0.115274 +162.9 0.230548 +167.2 4.322767 +167.8 0.288184 +170.9 0.518732 +171.5 0.230548 +174.8 0.230548 +180.8 0.172911 +184 0.345821 +185.4 0.979827 +187.1 0.691643 +190.6 1.037464 +195.3 13.602305 +199.2 0.864553 +200.5 0.345821 +204 0.172911 +213.3 21.729107 +217.3 1.498559 +221.3 0.172911 +223.3 6.801153 +231.6 0.403458 +241.3 100 +242.4 2.824207 +245.6 1.095101 +259.4 94.466859 +260.5 4.322767 +277.2 2.074928 + +# SampleName = b-Imidazolelactate +# InChI = InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m1/s1 +# InChIKey = ACZFBYCNAVEFLC-RXMQYKEDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.76811599999132 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000001001010100010000001000001100000010000001100000001111001000011000010100101010101110111101011011000000000000000000000000000 +54.1 3.886926 +55 8.480565 +56.1 4.946996 +68 4.59364 +80.1 1.060071 +81.1 57.95053 +82.2 100 +83.3 14.487633 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +41 18.518519 +43.2 29.62963 +45 25.925926 +55.1 59.259259 +57.2 40.740741 +66.6 11.111111 +69.9 11.111111 +72.1 18.518519 +77.2 25.925926 +79.1 22.222222 +81.4 55.555556 +102.8 37.037037 +103.2 22.222222 +104.6 14.814815 +117 18.518519 +130.3 100 +132.9 29.62963 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +52.8 0.536193 +59.8 1.608579 +61 1.876676 +68.2 5.093834 +68.9 4.557641 +71.9 2.680965 +84 7.774799 +84.9 7.238606 +96.3 1.072386 +97.2 1.340483 +98 1.608579 +101.7 1.876676 +102.3 2.412869 +105.4 1.608579 +109.3 1.340483 +110.2 1.876676 +115.4 3.753351 +117.3 0.80429 +132 1.876676 +133.9 4.289544 +143.6 1.608579 +145.5 1.072386 +157.4 0.80429 +159.1 100 +163.3 1.876676 +201.2 4.825737 +226.2 31.099196 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.80368799998541 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +41.2 0.81938 +42.9 0.320627 +55.3 2.850018 +56.2 16.423228 +64.9 0.890631 +67 9.868187 +69.2 3.170645 +69.9 0.213751 +73.9 0.570004 +77 0.213751 +77.8 0.249377 +81.9 1.104382 +82.5 0.320627 +84.2 100 +95.1 0.142501 +102.9 0.142501 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +84.3 0.438596 +115.1 0.475146 +120.4 0.840643 +122.3 0.073099 +127.4 0.292398 +141.4 0.621345 +144.2 2.156433 +153.9 0.584795 +162.3 4.641813 +163.3 1.535088 +165.4 0.255848 +171.3 0.219298 +174.7 0.073099 +183.2 2.302632 +204.8 0.146199 +211.2 0.402047 +226.4 5.811404 +243.3 100 +324.8 4.422515 +325.7 0.255848 + +# SampleName = IMIDAZOLE +# InChI = InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) +# InChIKey = RAXXELZNTBOGNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000000000000000000000001110000000000000010000101000101100001000011001000000000000000000000000000 +32.9 0.029544 +36.5 0.114484 +46.1 0.03693 +49.9 0.077554 +51.1 0.114484 +69.1 100 +463.4 0.018465 + +# SampleName = Kynurenine +# InChI = InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 +# InChIKey = YGPSJZOEDVAXAB-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001100000000011001000011101100100101010101110111111011111000000000000000000000000000 +69.1 6.666667 +71 4.666667 +72 10 +72.4 12.666667 +74.1 24.666667 +77.1 44.666667 +83.3 2.666667 +84.2 10 +91.3 100 +91.9 30.666667 +94.1 34.666667 +99 7.333333 +101 6 +104.1 7.333333 +112.5 5.333333 +116.9 22.666667 +118 26 +120.2 28 +127.9 10.666667 +132 13.333333 +146.1 21.333333 + +# SampleName = b-Guanidinopropionate +# InChI = InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h8H,5-6H2 +# InChIKey = KMXXSJLYVJEBHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001000001100000100100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +42.8 0.324781 +44.7 0.081195 +51.8 0.129912 +55 1.883728 +59 0.893147 +60.2 8.62293 +61.4 0.68204 +69.2 2.403378 +69.9 0.324781 +72.1 100 +73 7.892173 +82.9 0.227347 +86 2.500812 +90.1 49.788892 +96.9 11.545956 +98 0.876908 +99.9 0.470932 +100.5 0.243586 +114.2 26.567067 +115.3 17.473206 +132.1 48.132511 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.31781199998113 +# MSLevel = MS2 +# IonizedPrecursorMass = 238 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +32.3 0.40225 +40.9 0.099859 +42.1 0.021097 +42.8 0.022504 +53.1 0.009845 +55.1 0.340366 +57.2 0.350211 +58.2 0.164557 +59 0.018284 +62.4 0.005626 +65.1 0.123769 +67 3.796062 +67.6 0.049226 +68.8 0.033755 +69.2 0.042194 +70 0.050633 +70.9 0.019691 +72.1 0.028129 +73.1 0.040788 +77.2 0.475387 +77.8 0.014065 +78.9 0.233474 +80.9 0.097046 +82.8 0.019691 +84 0.016878 +85.4 0.042194 +86.4 0.004219 +89 0.535865 +89.8 0.094233 +91 0.202532 +93.2 0.063291 +94.1 0.053446 +95.1 0.364276 +96.2 0.016878 +98.3 0.066104 +99 0.255977 +101 0.018284 +102.3 0.144866 +102.9 0.091421 +104.2 0.012658 +104.9 0.021097 +106.1 0.032349 +106.9 0.026723 +108.2 0.053446 +109.3 0.02391 +111.1 0.374121 +113.1 0.461322 +115.3 2.390999 +116.2 2.780591 +117.3 0.171589 +119.2 0.02391 +119.8 0.008439 +123.9 0.046414 +125 100 +127.1 1.862166 +128.1 5.18706 +129 3.85654 +130.2 2.489451 +131.1 0.052039 +133.1 0.061885 +134.9 0.007032 +135.3 0.004219 +137.2 0.296765 +139.1 1.007032 +141.1 3.308017 +142 0.565401 +142.9 0.81294 +144.1 1.852321 +145.1 0.481013 +146.8 0.026723 +149.1 1.800281 +150.3 0.308017 +151.3 3.81294 +152.2 4.371308 +153.1 2.939522 +154.1 4.300985 +155.3 0.326301 +156.3 0.869198 +157.3 1.060478 +162.1 0.196906 +163.2 7.915612 +164.1 0.144866 +165.2 4.746835 +166.1 0.033755 +167.1 0.019691 +168.2 0.035162 +169.2 0.054852 +170.1 0.077356 +171.3 0.090014 +172.3 0.237693 +175.4 0.015471 +176.1 0.082982 +177.2 0.139241 +178.2 0.078762 +179.1 1.644163 +182 0.016878 +183.1 0.029536 +184.2 0.168776 +185.1 0.061885 +186.9 0.015471 +189.2 0.541491 +191.3 0.120956 +192.5 0.161744 +197.5 0.008439 +203 0.007032 +204.5 0.042194 +205.1 0.030942 +207.4 0.18706 +213.4 0.005626 +218.6 0.02391 +219.4 0.009845 +220.3 0.517581 +238.4 0.004219 + +# SampleName = Isopropanolamine +# InChI = InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1 +# InChIKey = HXKKHQJGJAFBHI-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100100000010001000011000001100000000100111011110110010000000000000000000000000000 +41.1 0.354855 +42.9 0.012983 +58.1 43.92851 +59.2 0.679418 +76.1 100 + +# SampleName = Histamine +# InChI = InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) +# InChIKey = NTYJJOPFIAHURM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.92328799999416 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010110111000001000001000100010000001100000101110000000010000011000101001101101011010011001000000000000000000000000000 +41.3 0.012372 +67.2 0.0897 +68 3.17043 +77.7 0.034024 +79.9 0.173214 +82.1 0.377358 +83.1 8.144139 +86 0.068048 +95.1 100 +110 0.021652 +112.1 17.219301 + +# SampleName = Lumazine +# InChI = InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) +# InChIKey = UYEUUXMDVNYCAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -40.70136799998636 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000010000000000010000000000010110000000010010010110010001100010010001001100011100010000010100111100001000001101011111000000000000000000000000000 +56.9 0.025512 +63.3 0.059529 +68.2 0.042521 +73.2 0.059529 +83.1 0.858917 +87.8 0.059529 +91.9 0.102049 +93.1 0.076537 +101 0.068033 +102 0.042521 +104.9 100 +105.6 0.127562 +106.8 0.085041 +112 0.034016 +116.3 0.161578 +120.7 0.110554 +122.9 0.671826 +128.9 0.127562 +130 0.476231 +130.4 0.085041 +131.9 0.042521 +133 0.238115 +147 0.365677 +148.2 2.398163 +165 1.182073 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.48932399997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 235 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +39.2 0.132265 +40.7 0.018895 +42.3 0.022674 +43.1 0.366563 +43.9 0.222961 +46.2 0.064243 +55.1 0.419469 +56.1 0.162497 +57.2 0.525282 +58.3 0.733127 +59.2 0.068022 +63.2 0.170055 +67.9 0.026453 +69.2 6.613257 +70.1 3.94528 +71.2 1.005215 +72.2 0.684 +73 0.812486 +73.9 0.287204 +76.9 0.253193 +78.8 0.170055 +80.9 0.011337 +83.2 0.219182 +84.2 0.249414 +85.3 0.321215 +86.2 100 +87 0.170055 +89 1.190386 +90.2 0.491271 +96.3 0.22674 +97.1 0.139823 +97.5 0.022674 +101.8 0.015116 +104 0.132265 +104.9 0.022674 +107 0.022674 +108.8 0.03779 +111.3 1.674099 +112.1 3.200816 +114 0.982541 +115.3 0.094475 +120.8 0.026453 +122.8 0.034011 +129.1 0.139823 +130.1 0.230519 +132.1 0.442143 +134.1 0.049127 +147.2 0.034011 +151.1 0.030232 +162.5 0.007558 +203.3 0.045348 +235.4 0.294762 + +# SampleName = 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine +# InChI = InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 +# InChIKey = PLRACCBDVIHHLZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -127.72547999998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000010000000000001100000000110000001000011100000000001100110100110000011000000011000001101101001011010111101000000000000000000000000000 +43.2 0.170882 +44 100 +55.3 0.37594 +56.9 0.341763 +57.4 0.102529 +69 2.699932 +70.9 0.37594 +74 1.264525 +74.9 0.820232 +78.9 0.341763 +81 0.956938 +83.1 1.02529 +93.2 1.12782 +95.3 0.786056 +96.9 3.315106 +97.9 0.273411 +99 9.637731 +99.9 0.37594 +101.1 0.410116 +111.3 10.560492 +113.2 0.307587 +113.9 0.615174 +117.1 0.239234 +118.1 0.136705 +121 2.358168 +130.5 0.239234 +139 15.276828 +157.2 11.722488 +174.3 29.049897 + +# SampleName = Histamine +# InChI = InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) +# InChIKey = NTYJJOPFIAHURM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.92328799999416 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010110111000001000001000100010000001100000101110000000010000011000101001101101011010011001000000000000000000000000000 +29.6 1.126126 +39 16.216216 +41 66.666667 +42.1 8.108108 +54 48.423423 +55 12.162162 +56.2 8.783784 +66.6 2.927928 +67 27.027027 +67.9 61.261261 +69.1 3.378378 +78.1 2.027027 +81.1 100 +82 29.054054 +83.1 7.882883 +95.2 15.990991 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.83790799998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +50.1 2.465986 +68 8.843537 +73.5 1.105442 +73.9 5.527211 +80.8 3.316327 +82.8 0.510204 +85.1 0.510204 +86.3 1.360544 +92.6 0.255102 +95 7.397959 +96.9 0.42517 +98.8 1.190476 +107.3 2.12585 +109.2 1.445578 +111.9 3.571429 +113 4.931973 +121.1 5.187075 +133.8 1.020408 +135.2 2.465986 +137.4 1.530612 +139.2 26.445578 +148 6.037415 +148.8 0.595238 +152.2 3.061224 +155.8 0.42517 +158.9 0.170068 +163.3 14.115646 +167 1.615646 +176 1.105442 +177.4 100 +180.4 3.486395 +194.1 1.445578 +195.2 83.163265 +212.2 48.809524 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -71.66714799998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +43 3.974706 +44.9 7.497742 +55.1 1.806685 +56.1 2.800361 +57.3 1.174345 +64.3 0.63234 +65.1 3.794038 +67.3 3.884372 +68.8 0.722674 +71 0.903342 +77.2 1.897019 +78.9 2.258356 +80.2 0.542005 +80.8 8.401084 +82.2 100 +83.3 1.987353 +84.8 0.451671 +90.9 35.230352 +93.1 0.722674 +95.1 2.619693 +97.7 0.542005 +109.4 0.993677 +111 5.058717 +119.1 2.800361 +128.3 5.149051 +156.4 0.451671 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +40.9 0.494583 +42 1.365992 +55.3 1.012718 +56.2 0.306171 +57.3 0.541686 +58.3 0.235516 +62.7 0.235516 +66.3 0.094206 +67 0.353274 +68.1 18.252473 +69.3 1.248234 +70.8 0.164861 +71.1 0.188413 +72.2 0.235516 +72.9 0.235516 +76.8 0.259067 +78.7 0.164861 +79.2 0.518135 +81 0.44748 +83.1 1.365992 +85.1 0.211964 +86 0.44748 +86.8 0.070655 +91 1.295337 +93.2 0.847857 +94.1 0.471032 +95 0.989166 +96 0.282619 +97.3 0.612341 +105.3 0.094206 +106.1 0.188413 +107.2 0.706547 +108.9 0.235516 +110.3 0.188413 +115.1 1.507301 +116.2 0.329722 +117.2 1.20113 +117.8 0.329722 +119 0.400377 +123.1 0.44748 +127.3 0.164861 +129 1.601507 +130.1 3.155911 +131 19.618464 +132.3 0.494583 +132.8 0.353274 +136.8 0.164861 +140.4 0.211964 +141 0.353274 +142.2 2.284503 +143.3 11.187 +144.1 1.931229 +145.1 2.779086 +146.2 0.847857 +147.1 1.106924 +148 0.353274 +151.4 0.588789 +153.3 0.117758 +154 2.896844 +155.3 6.947715 +156.3 0.518135 +157.2 8.737635 +158.2 2.331606 +159.2 24.752708 +160.2 0.75365 +161.5 0.094206 +165.4 0.094206 +166 0.471032 +167.2 4.404145 +167.7 0.211964 +169.1 0.282619 +170.2 0.800754 +171.2 23.904852 +172.3 100 +173.3 2.025436 +174.2 65.308526 +182.1 0.871408 +183.2 5.746585 +184.4 1.224682 +185.2 14.48422 +186.2 0.659444 +187.4 0.094206 +188.2 0.800754 +197.6 0.777202 +198.4 6.900612 +199.3 10.998587 +200.4 58.784739 +213.2 0.541686 +215.3 14.9317 + +# SampleName = Imidazole-4-acetate +# InChI = InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) +# InChIKey = PRJKNHOMHKJCEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010100010000000000001100000010000001100000001111001000011000010100101000101100111101011011000000000000000000000000000 +43.1 0.120689 +57.1 0.111405 +67.1 0.185675 +68.9 0.204243 +71 0.343499 +79.2 0.055703 +81.1 100 +82.9 0.106763 +85 0.22281 +95.1 0.060344 +99 0.343499 +109 3.416423 +109.8 0.07427 +127 9.413731 + +# SampleName = Homoarginine +# InChI = InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 +# InChIKey = QUOGESRFPZDMMT-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.60175199998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001001010000001100100001100101111111010010000000000000000000000000000 +42.9 0.157909 +55.4 0.070182 +55.9 0.210545 +56.5 0.070182 +57.2 0.157909 +60 2.921309 +67.2 1.807176 +68.9 2.070357 +69.9 0.13159 +71.8 0.175454 +72.4 0.13159 +73.9 0.850952 +76.9 0.149136 +78.6 0.017545 +82.2 1.52645 +84.1 100 +85 9.790332 +86.2 7.781384 +87.3 0.175454 +91 0.052636 +94.3 0.22809 +95 0.263181 +96.6 0.114045 +97.2 1.315905 +99 0.947452 +102.1 3.052899 +104.1 0.245636 +109.2 1.938767 +111 0.622862 +112.3 1.000088 +113 0.122818 +115.1 0.052636 +119.3 0.122818 +126.1 2.9564 +127.2 0.508817 +128 0.280726 +129.1 0.298272 +130.1 6.877796 +136.1 0.043863 +144.2 26.607597 +147 0.114045 +155.3 0.315817 +156.4 0.105272 +171.5 0.526362 +172.3 1.026406 +189.4 1.193087 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +38.9 1.227295 +41.1 2.307315 +51.2 1.178203 +53.1 0.392734 +55.3 0.54001 +63.1 5.44919 +65.2 100 +66.9 0.294551 +75 0.245459 +76.9 2.061856 +79.1 1.37457 +81 0.54001 +89.1 1.08002 +91.1 65.439372 +94.3 0.736377 +107 0.490918 +119.1 0.54001 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.93609999997602 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +57.1 0.022473 +59.1 0.20226 +60.4 0.017658 +69.1 0.012842 +69.5 0.006421 +73.1 0.014447 +80.9 0.062604 +83 0.105946 +84.2 3.608578 +86.3 0.524913 +87 0.019263 +89.2 0.311416 +94 0.008026 +95.9 0.012842 +96.9 0.017658 +97.1 0.011237 +98.9 0.022473 +100.2 0.332285 +102.2 0.011237 +105.2 0.025684 +107.3 0.036921 +109.3 0.008026 +110.1 5.770836 +111.2 1.454347 +112.1 0.041736 +114 0.009631 +116.3 0.009631 +117.3 0.187813 +119.8 0.027289 +122.1 0.011237 +123.2 0.075446 +124.3 1.915051 +125.1 3.194427 +126.2 0.016052 +127.3 0.020868 +133.1 0.043341 +135.4 0.0305 +137.1 10.479003 +138.2 1.47361 +139.3 0.109156 +141.1 0.171761 +142.2 0.016052 +146.9 0.046552 +148.5 0.016052 +150.2 4.237832 +151.3 2.430333 +152.3 0.346732 +153.5 0.008026 +157 0.008026 +161.3 0.019263 +163.4 0.016052 +164.3 12.740786 +165.2 2.067548 +166.3 0.770515 +168.1 0.717542 +174.1 0.024079 +175.1 0.126814 +176.1 1.354822 +177.5 0.30018 +178.2 0.955118 +181.2 0.828304 +182.5 0.043341 +192.4 1.576345 +193.5 100 +208 0.006421 +208.9 0.006421 +210.2 89.575575 +225 0.004816 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.83790799998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +40.6 2.238806 +44.8 17.164179 +45.3 2.985075 +49.9 5.970149 +55.2 6.716418 +57.3 10.447761 +66.9 11.19403 +68.8 48.507463 +70.9 3.731343 +73.8 8.955224 +79.1 20.149254 +80.9 41.791045 +83 18.656716 +84.1 28.358209 +88.9 26.865672 +91.2 8.955224 +93.2 27.61194 +94.9 57.462687 +95.9 2.238806 +99 3.731343 +101.9 5.970149 +105.4 8.955224 +107.3 34.328358 +109.2 35.074627 +112 19.402985 +112.6 3.731343 +120.9 43.283582 +122.2 66.41791 +125 3.731343 +129.8 8.208955 +133 11.19403 +135.1 21.641791 +138.2 5.223881 +139.2 12.686567 +152.4 9.701493 +163.2 100 +169.5 2.238806 +170.1 2.238806 +177.5 8.208955 +194.4 7.462687 +195.5 23.880597 +212.3 32.089552 + +# SampleName = Eflornithine +# InChI = InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) +# InChIKey = VLCYCQAOQCDTCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.96006399998669 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000001000000000000000101000001100010000100010010001100000100011001000010010001100100001100101111111010010000000000000000000000000000 +40.5 0.027562 +54.9 0.027562 +62.9 0.11576 +68.4 0.027562 +69.2 0.159859 +69.9 0.374842 +72.8 1.400143 +77 0.110248 +78 0.154347 +78.4 0.02205 +79.9 1.615126 +82.2 0.055124 +82.7 0.038587 +85.4 0.033074 +86.6 0.016537 +90.8 0.038587 +91.8 0.082686 +92.4 0.033074 +94.9 0.049611 +97.7 0.027562 +98 0.044099 +100.1 2.441982 +101.9 0.126785 +105.2 0.132297 +105.7 0.055124 +107.2 0.071661 +110.1 0.016537 +115.4 0.02205 +118.2 0.071661 +118.4 0.055124 +120.2 100 +121.3 0.165371 +122.2 0.187421 +123.1 0.104735 +138 0.044099 +148.2 0.033074 +166.3 2.287636 +167.4 0.02205 +236.7 0.011025 + +# SampleName = 4-METHYL-5-THIAZOLEETHANOL +# InChI = InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 +# InChIKey = BKAWJIRCKVUVED-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -47.76090799998656 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001110000100000001000000010001100100010101100001000001000011100001001001001011100111011000000000000000000000000000 +39.2 0.746122 +41.1 0.392696 +42.2 2.493619 +44.3 0.196348 +44.8 2.120558 +51 0.274887 +52.1 0.098174 +53 2.179462 +54.3 1.492244 +55 5.399568 +56.4 0.176713 +58.3 0.412331 +59.2 2.631062 +61 0.196348 +65.2 6.872177 +66.1 0.746122 +67 0.530139 +68.1 3.750245 +69.3 4.142941 +70.2 1.217357 +71 50.206165 +71.8 11.859415 +72.8 0.608679 +77.9 3.553898 +79.3 0.824661 +80 24.190065 +81.1 1.649323 +82.3 0.294522 +83.3 0.196348 +84 1.983114 +85 31.808364 +86.1 6.813273 +93.9 0.098174 +95.1 1.060279 +96.2 2.022384 +97 1.158453 +98 4.417828 +99.2 1.806401 +110.7 0.255252 +112.3 100 +113.1 38.543098 +113.8 0.157078 +126 1.688592 + +# SampleName = 5-Methoxytryptamine +# InChI = InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = JTEJPPKMYBDEMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001101001000110011000001110000100110011100010000011000111001101111011110111111000000000000000000000000000 +57.3 0.006172 +62 0.038264 +70.9 0.012343 +72.7 0.018515 +83 0.013577 +86.7 0.028389 +91.1 0.012343 +100.8 0.009874 +104.9 0.191318 +106.2 0.059247 +108.8 0.003703 +113.4 0.051841 +115.1 0.011109 +116.9 0.011109 +123.3 0.040732 +126.9 0.00864 +128.6 0.004937 +129 0.009874 +130.1 0.016046 +130.8 0.050607 +141.2 0.065418 +142.1 0.034561 +143.4 0.107385 +144 0.019749 +146.4 0.011109 +148.2 0.046904 +155.3 0.009874 +156.1 0.019749 +158.2 0.01728 +159.2 0.296234 +162 0.055544 +173.7 2.553785 +174.2 100 +175.2 0.011109 +191.4 37.151462 +209.3 0.019749 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +44.3 0.649671 +44.8 0.090461 +49.9 0.065789 +55.1 0.444079 +57.1 0.082237 +58.3 0.074013 +59.3 0.402961 +67.2 0.106908 +69.2 17.787829 +70.8 0.123355 +73.1 0.501645 +73.9 0.041118 +79.1 0.049342 +81.9 0.098684 +82.9 0.057566 +86.2 100 +97 1.332237 +98 4.539474 +99.9 0.230263 +114.3 0.271382 +115.3 4.819079 +132.1 0.715461 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.93609999997602 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +40.9 0.059768 +43.1 0.059768 +44.8 0.191258 +55.4 0.08766 +56.2 0.438299 +57.9 0.147428 +59.2 0.215165 +60.2 0.151413 +66.6 0.059768 +67 0.761047 +68.1 5.191856 +69.3 1.621708 +70.1 0.243057 +70.9 0.039845 +71.9 0.04383 +73.1 0.071722 +77.2 0.027892 +78.2 0.099613 +79.1 0.079691 +80 0.115552 +81.2 6.53863 +82.3 0.302825 +83.3 11.571104 +84.2 80.874208 +85.1 0.159382 +86.3 0.247041 +88.9 0.031876 +91.3 0.063753 +93 0.358609 +94.3 0.207196 +95.2 1.235207 +95.9 0.203212 +97.2 0.390485 +98.1 1.693429 +99.9 0.151413 +105.3 1.486233 +106 0.111567 +106.9 0.119536 +108.2 1.657569 +109.2 1.781089 +110.3 90.544687 +111.3 2.789178 +112.4 0.111567 +113.4 0.051799 +118.4 0.023907 +119.1 0.510021 +120.1 1.629677 +121 0.13149 +122.2 8.172292 +123.1 2.362832 +124.3 4.450731 +125.2 3.745468 +126.1 0.163366 +130 0.079691 +133.2 0.199227 +133.9 0.079691 +135.3 0.17532 +136.2 0.589712 +137.2 23.425111 +138.3 8.176276 +139.3 1.004104 +141.4 0.167351 +144 0.015938 +145.2 0.243057 +146 0.215165 +147.2 8.75005 +147.9 0.199227 +149.4 3.020281 +150.2 17.571821 +151.4 2.179543 +152.3 1.924533 +161.1 0.354624 +162.1 3.263338 +163.3 0.940351 +164.3 100 +165.5 0.701279 +166.4 0.071722 +168.4 0.103598 +175.2 0.776985 +176.3 0.211181 +177.3 0.187273 +178.2 4.255489 +192.4 3.33506 +193.5 0.960274 +209.5 0.023907 + +# SampleName = 5-Methoxytryptamine +# InChI = InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = JTEJPPKMYBDEMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001101001000110011000001110000100110011100010000011000111001101111011110111111000000000000000000000000000 +61.9 0.154651 +65 0.142755 +66.3 0.118963 +69.9 0.083274 +77.3 1.344278 +77.9 1.855817 +79.2 0.416369 +88.7 0.321199 +90.1 0.963597 +90.9 8.446348 +92.7 0.107066 +95.2 0.107066 +101.7 0.178444 +103 2.319772 +104.1 4.163693 +105.2 7.744468 +106 0.416369 +107.1 1.189626 +108.2 1.034975 +114.1 0.523436 +115.3 15.881513 +116.2 4.74661 +117.1 10.896978 +118.1 1.237212 +118.5 0.678087 +121.2 0.654295 +127.1 1.950987 +128.2 1.356174 +129 0.904116 +130.1 97.965739 +131 100 +131.9 4.401618 +133.1 1.225315 +134 0.309303 +134.9 0.035689 +140.1 0.571021 +141.2 1.070664 +142.1 8.291696 +143.3 46.514394 +144.1 2.96217 +145.1 0.463954 +146.2 0.89222 +147 2.474423 +148.4 0.071378 +153.9 0.083274 +155.3 0.071378 +156.3 0.130859 +157.4 0.19034 +158.2 7.958601 +159.1 52.272187 +162.4 0.166548 +172.3 0.202236 +173.2 1.344278 +174.1 6.078991 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +30.2 7.518797 +39 21.804511 +41.1 89.473684 +42.2 3.759398 +44.2 96.240602 +44.9 25.56391 +55.1 6.766917 +56.2 100 +57.1 76.691729 +64.2 1.503759 +66.9 11.278195 +69 15.037594 +69.9 11.278195 + +# SampleName = Isopropanolamine +# InChI = InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1 +# InChIKey = HXKKHQJGJAFBHI-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100100000010001000011000001100000000100111011110110010000000000000000000000000000 +18.4 2.531646 +30.2 7.594937 +39.1 36.708861 +39.8 8.860759 +41.2 27.848101 +42.3 100 +43.1 58.227848 +43.9 7.594937 + +# SampleName = 5-Methoxytryptamine +# InChI = InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = JTEJPPKMYBDEMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001101001000110011000001110000100110011100010000011000111001101111011110111111000000000000000000000000000 +42.8 0.059744 +55 0.083642 +57.9 0.047795 +62.1 0.047795 +65.1 0.669136 +67.2 0.047795 +76.3 0.262875 +77 2.736289 +78.1 6.547975 +79.1 0.704983 +80 0.394312 +81.3 0.047795 +88.7 0.31067 +89.1 1.852073 +90.1 2.162743 +91 4.636157 +91.9 0.274824 +95.2 0.071693 +102.1 0.501852 +103.2 8.949695 +104.2 6.273151 +105.1 6.739156 +106.4 0.191182 +107 0.442108 +107.9 0.143386 +114 0.72888 +115.3 9.415701 +116.2 3.787788 +117.2 6.129765 +118.3 1.374119 +119 0.262875 +120.9 0.10754 +126.2 0.083642 +127.1 0.501852 +128.1 2.234437 +129.2 0.740829 +130.2 100 +131.2 26.168001 +132.1 1.505556 +133.2 0.585494 +134 0.119489 +140.2 0.406261 +141.3 0.788625 +142.3 4.767595 +143.1 9.045286 +144.2 0.454057 +146.1 0.442108 +147.1 0.179233 +156.1 0.047795 +158.2 3.046959 +159.1 3.967021 +173.1 0.143386 +174.2 0.119489 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584399997994 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +58.7 0.352178 +70.2 0.240964 +73 21.853568 +74.8 0.333642 +75.9 0.611677 +85.1 0.518999 +86.8 0.333642 +89.1 0.333642 +91 0.500463 +92.8 0.074143 +97.1 0.426321 +98.3 0.611677 +99.1 0.871177 +102.2 0.333642 +103.2 0.315107 +105.3 1.538462 +105.9 1.797961 +106.9 3.169601 +107.8 0.240964 +116.2 0.444856 +116.9 8.952734 +118.9 0.12975 +119.9 0.296571 +123.2 0.055607 +130.3 1.408712 +131 16.682113 +134.2 1.816497 +148.1 0.630213 +149.3 100 +166.3 51.065802 + +# SampleName = Imidazole-4-acetate +# InChI = InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) +# InChIKey = PRJKNHOMHKJCEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010100010000000000001100000010000001100000001111001000011000010100101000101100111101011011000000000000000000000000000 +42.8 0.379538 +52.1 0.330033 +54.1 11.914191 +55 0.39604 +67.8 0.049505 +68.9 0.115512 +76.9 0.049505 +78.9 0.181518 +81 100 +82.3 3.184818 + +# SampleName = 7-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) +# InChIKey = FZWGECJQACGGTI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584400000836 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +40.9 34.615385 +45.1 100 +59.2 7.692308 +66.9 61.538462 +68.3 20.512821 +69.3 55.128205 +73 25.641026 +79.3 57.692308 +84.4 15.384615 +93.8 10.25641 +106.3 7.692308 +107.3 8.974359 +124.3 20.512821 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584399997994 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41.3 4.995837 +43.2 1.248959 +45.1 15.653622 +56.9 0.666112 +59.1 9.741882 +68.9 2.331391 +70.1 0.499584 +71.1 8.825978 +73.2 100 +75.1 2.664446 +80.3 0.41632 +83.1 0.749376 +85 4.579517 +87.1 1.332223 +89 1.831807 +94.3 1.332223 +96.1 2.914238 +96.8 0.749376 +97.4 0.749376 +99.3 0.666112 +104.9 0.582848 +119.8 0.41632 +120.9 2.248127 +123.3 2.164863 +124.2 7.243963 +130.2 1.831807 +133.7 0.41632 +149.2 39.383847 +150.9 0.582848 +166.3 14.071607 + +# SampleName = 5-Methoxytryptamine +# InChI = InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = JTEJPPKMYBDEMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001101001000110011000001110000100110011100010000011000111001101111011110111111000000000000000000000000000 +55.3 0.01423 +62.2 0.049015 +65.2 0.003162 +71.3 0.034785 +81 0.025298 +81.3 0.007906 +83.4 0.009487 +85 0.011068 +90.8 0.030041 +94.9 0.007906 +96.4 0.004743 +105.1 0.124909 +105.8 0.041109 +106.6 0.006325 +108.5 0.007906 +114.1 0.01423 +115.1 0.075894 +117.2 0.177086 +118.1 0.052177 +120.5 0.011068 +126.3 0.018974 +128.3 0.026879 +128.8 0.045853 +129.9 0.14072 +131.2 0.414255 +132.1 0.055339 +134.2 0.009487 +137.9 0.006325 +141.3 0.018974 +142.3 0.333618 +143.1 1.222212 +144.1 0.374727 +145.1 0.02846 +146.2 0.142301 +147.1 0.246656 +148.4 0.079056 +155.4 0.01423 +156.1 0.041109 +157.4 0.007906 +158 0.074313 +159.2 3.851627 +162.1 0.203965 +170.8 0.007906 +172.9 0.023717 +173.7 1.593777 +174.2 100 +191.3 0.082219 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.21163199996909 +# MSLevel = MS2 +# IonizedPrecursorMass = 380 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +44.7 9.090909 +57.2 31.818182 +76.1 100 +84.1 50 +111.4 18.181818 +114.4 9.090909 +116.3 9.090909 +130.2 40.909091 +134.8 11.363636 +141.8 13.636364 +143 11.363636 +148.1 36.363636 +148.9 31.818182 +162 13.636364 +233.3 13.636364 +245.1 6.818182 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.21163199996909 +# MSLevel = MS2 +# IonizedPrecursorMass = 380 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +76 100 +84.2 86.206897 +86.8 13.793103 +105.7 6.896552 +109.4 10.344828 +116.4 20.689655 +130.2 31.034483 +148.8 10.344828 +162.2 6.896552 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.52918400003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +70 72.289157 +80.6 1.376936 +83 3.614458 +84.3 23.580034 +86.2 0.860585 +93 4.302926 +95.1 3.786575 +108.3 1.204819 +110.1 100 +115.3 14.457831 +141.1 0.516351 +148.1 5.163511 +162.3 0.860585 +166.4 1.893287 +176.3 39.931153 +204.1 5.335628 +221.4 7.745267 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.21163199996909 +# MSLevel = MS2 +# IonizedPrecursorMass = 380 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +57.1 29.508197 +76.1 26.229508 +100.8 11.47541 +111.5 4.918033 +116.9 6.557377 +128.8 4.918033 +129.8 22.95082 +134.5 29.508197 +148 100 +148.9 34.42623 +161 8.196721 +170 9.836066 +176.4 22.95082 +196.7 9.836066 +214.8 13.114754 +233.1 81.967213 +245.6 9.836066 +291.2 8.196721 + +# SampleName = Lysinamide +# InChI = InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m0/s1 +# InChIKey = HKXLAGBDJVHRQG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.78809999997998 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001100101000001110010000100010000011100001110010001001010000001100100001100101011110010010000000000000000000000000000 +19.4 0.554785 +40.7 1.803051 +43.2 2.357836 +45 1.386963 +55.3 5.409154 +56 24.549237 +57.9 0.416089 +64.7 0.554785 +67.1 6.102635 +68 1.10957 +68.9 4.160888 +69.8 0.693481 +71.8 0.416089 +77 0.970874 +77.4 0.416089 +78 0.554785 +82 1.803051 +83.2 0.693481 +84.3 100 +90.8 0.970874 +118.3 0.277393 +128.1 0.970874 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.48932399997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 235 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +46.2 0.006557 +62.8 0.031474 +70.2 0.014425 +71.1 0.015737 +73.2 0.022294 +77.1 0.022294 +86.1 0.936344 +89.1 0.107535 +90.4 0.060325 +91.3 0.045899 +94.9 0.013114 +100.3 0.010491 +101.3 0.003934 +104.2 0.212448 +104.9 0.013114 +107 0.041965 +107.7 0.014425 +108.3 0.00918 +109.3 0.01836 +111.3 0.590133 +112.2 1.262885 +113.9 0.014425 +114.5 0.005246 +118.9 0.01836 +121.2 0.663572 +123 0.032785 +128.9 0.657015 +130.1 1.274687 +131.4 0.010491 +132.1 1.506806 +137.2 0.034097 +144.8 0.028851 +147.3 0.00918 +149 0.002623 +152.9 0.028851 +155 0.011803 +158.8 0.081307 +161.9 0.005246 +175.1 0.654392 +177 0.040654 +181.4 0.014425 +186.3 0.040654 +188.5 0.020983 +189 0.007868 +199.4 0.106224 +200.5 2.507409 +203.2 0.203268 +217.4 0.477352 +218.4 14.046476 +235.3 100 +446.9 0.006557 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -346.8859519999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 471 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +146.1 1.754386 +255 0.438596 +322.1 0.584795 +323.6 1.608187 +326.3 0.730994 +343.2 0.292398 +348.6 0.584795 +350.3 1.461988 +471.7 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.48932399997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 235 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +39 0.075045 +43.1 0.043447 +46.2 0.063196 +55.3 0.051347 +56.8 0.063196 +57.1 0.15799 +63.2 0.501619 +69.2 2.401454 +69.9 1.552255 +71.1 1.161229 +72 0.695158 +73.1 0.375227 +74 0.16984 +77 0.355478 +78.9 0.043447 +82.9 0.102694 +84.4 0.063196 +85.3 0.33573 +86.2 100 +87.2 0.086895 +89 1.366617 +90.1 0.900545 +92.7 0.043447 +99.3 0.082945 +100.2 0.043447 +104.2 0.434473 +105.3 0.043447 +107.1 0.039498 +108.8 0.031598 +111.2 7.749427 +112.3 15.795086 +114.2 0.394976 +115.3 0.078995 +121.2 0.339679 +123.2 0.094794 +128.9 2.105222 +130.1 3.377044 +132.1 2.468599 +133.1 0.055297 +143 0.023699 +147.2 0.023699 +156.3 0.019749 +157.2 0.035548 +157.8 0.023699 +164.7 0.023699 +169.2 0.023699 +170.7 0.011849 +172.4 0.011849 +174.2 0.027648 +175 0.213287 +176.6 0.015799 +199.5 0.071096 +200.3 0.97559 +202.1 0.031598 +203.6 0.146141 +217.5 0.047397 +218.3 0.442373 +235.3 39.458093 + +# SampleName = Loperamide +# InChI = InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +# InChIKey = RDOIQAHITMMDAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.33197600000221 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011000000000111001011000110100110011011100001100110011111001010011100111101111011111111111111000000000000000000000000000 +238 0.024082 +239.9 0.036123 +245.4 0.066225 +266.5 30.7646 +370.1 0.048164 +432.5 0.078266 +459.7 0.078266 +477.6 100 + +# SampleName = b-Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = GLUJNGJDHCTUJY-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000010000000001000000000000100000010000001100010000011001000011000000100000000110100111111110010000000000000000000000000000 +50 5.882353 +63.6 0.129758 +69.1 0.670415 +70.9 0.237889 +72.1 21.518166 +73.2 0.454152 +73.4 0.237889 +78.1 0.886678 +82 0.281142 +83.1 0.4109 +86 1.16782 +97.1 4.282007 +98.9 0.151384 +100.2 3.200692 +102.2 0.281142 +104 0.086505 +111.4 0.043253 +114.3 2.270761 +115.3 45.458478 +132.1 100 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +86.1 0.173984 +94.7 0.013646 +105.1 0.017057 +110.1 0.828984 +120.9 0.153516 +128.9 0.020469 +138 0.085286 +156.2 100 +159.1 0.013646 +165 0.027292 +170.4 0.030703 +176.9 0.102344 +178 0.180807 +180.4 0.040937 +188.1 0.017057 +191.4 0.04776 +198.9 0.010234 +204.2 0.057995 +205.3 0.119401 +206.2 0.3275 +208.9 0.098932 +223.3 5.021663 +224.3 2.258384 +241.2 85.388735 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.48932399997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 235 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +39 0.393391 +41.1 1.054288 +43.2 2.265932 +44.3 1.007081 +45.3 0.110149 +55.1 2.09284 +56.2 0.802518 +57.3 0.786782 +58.3 16.506688 +63.1 0.078678 +67.1 0.125885 +67.9 0.125885 +69.3 6.105429 +70.3 2.612116 +71 0.440598 +71.9 0.298977 +73 0.912667 +73.7 0.173092 +77 0.141621 +79.2 0.472069 +83 0.188828 +84.2 0.110149 +86.2 100 +89 0.330448 +91.1 0.220299 +96.5 0.125885 +104.8 0.110149 +105.4 0.078678 +114.1 0.141621 +143.5 0.110149 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +11.5 0.302572 +38.8 0.983359 +41 10.363086 +42.3 0.302572 +45.5 0.302572 +55.3 2.420575 +58.1 14.977307 +59.3 0.605144 +68.1 100 +69.3 2.118003 +70.9 0.453858 +73 0.302572 +73.7 0.378215 +86.1 26.626324 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +36.7 0.059524 +50.2 2.457483 +63.8 0.144558 +68.1 0.671769 +70.9 0.076531 +73.7 0.348639 +78.1 2.270408 +81.9 0.255102 +82.4 0.170068 +83.5 0.45068 +86.2 11.181973 +95.9 0.161565 +96.9 0.909864 +100 1.173469 +114 0.782313 +115.1 11.64966 +130.5 0.02551 +131.9 100 +133.1 0.02551 +153.2 0.02551 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -104.73403600002484 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +43.8 1.055966 +45 0.739176 +46.1 0.31679 +65.1 0.897571 +65.9 0.844773 +78.2 0.263992 +79 3.220697 +80.2 0.369588 +90.2 0.422386 +92 17.317846 +97.1 0.369588 +104.5 0.158395 +105.9 13.410771 +107.3 32.470961 +116.9 9.239704 +118.2 5.966209 +118.4 2.428722 +124.4 0.63358 +132.1 39.598733 +133 100 +134 72.122492 +144 5.068638 +144.5 1.003168 +146.1 2.639916 +158.2 7.127772 +158.6 0.31679 +160.1 2.428722 +171.6 0.422386 +172.2 1.055966 +173.1 0.791975 +184.4 2.111932 +186 5.491024 +188.7 0.475185 +200.3 2.903907 + +# SampleName = Alliin +# InChI = InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1 +# InChIKey = XUHLIQGRKRUKPH-ITZCMCNPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -53.240211999991516 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000001001000001100000100000100100001001010101100010101001010000001100000000011101010011000101100000010100101111111010010000000000000000000000000000 +40.6 0.679117 +42.3 1.697793 +43.7 0.679117 +59.2 1.867572 +67.1 0.509338 +68.9 5.432937 +69.9 13.921902 +70.8 1.697793 +72.8 4.584041 +74.1 12.393888 +75.1 4.584041 +83 2.546689 +87.2 7.809847 +88.1 100 +89.3 1.188455 +91.1 3.225806 +91.7 2.886248 +96.5 1.018676 +97 1.697793 +99 1.528014 +100.9 37.351443 +105.4 1.358234 +107.8 1.018676 +113.2 2.037351 +114.8 0.339559 +119.1 1.867572 +119.8 9.168081 +129 48.556876 +131.9 5.772496 +137 16.808149 +142.8 2.716469 +160.1 6.621392 +161.2 11.035654 +162.2 0.679117 +178.3 4.584041 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -58.325591999988546 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +44.9 0.557967 +50.1 0.402976 +54.9 0.650961 +56.3 50.743955 +59.1 0.898946 +60.2 0.619963 +61.1 28.952263 +67.6 0.154991 +68.9 0.526968 +71.9 1.611903 +73 22.132672 +74 17.66894 +74.9 1.735896 +76.3 1.208927 +76.9 1.146931 +77.9 0.247985 +80 0.092994 +83.4 0.867948 +84.2 6.230626 +85 5.393676 +86.2 6.850589 +87.3 15.747055 +88.7 0.557967 +89.5 0.278983 +91 1.735896 +95.9 0.278983 +97 0.774954 +101 4.866708 +101.8 37.259764 +104.1 100 +105 3.750775 +107.8 0.216987 +114.4 9.082455 +115.4 5.021699 +118.2 0.278983 +122.2 1.022939 +132.1 1.766894 +133.1 49.00806 +150.3 12.430254 + +# SampleName = Alliin +# InChI = InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1 +# InChIKey = XUHLIQGRKRUKPH-ITZCMCNPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -53.240211999991516 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000001001000001100000100000100100001001010101100010101001010000001100000000011101010011000101100000010100101111111010010000000000000000000000000000 +50 1.329163 +69.9 0.469116 +72.6 1.172791 +74.1 0.703675 +77.8 9.695074 +79.2 0.312744 +82 0.312744 +87 3.752932 +88.2 83.111806 +91.2 0.938233 +97.9 16.340891 +101.3 3.362002 +105.1 0.39093 +115.7 0.547303 +117.1 0.938233 +118 1.563722 +120.1 3.752932 +124.8 0.312744 +129.3 31.665364 +132.8 0.547303 +135.9 1.407349 +137.1 1.329163 +142.9 5.160281 +145.9 0.547303 +150 0.234558 +160.2 3.831118 +161 79.827991 +162 0.547303 +164.4 0.234558 +178.2 100 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -27.025464000004717 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +28.9 1.028278 +44.6 1.542416 +45.2 10.025707 +61 8.48329 +64.7 2.313625 +69 100 +92.3 2.570694 + +# SampleName = Mannitol 1-phosphate +# InChI = InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1 +# InChIKey = GACTWZZMVMUKNG-KVTDHHQDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.644690000022365 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +57.3 53.846154 +63.1 100 +77.1 53.846154 +150.8 38.461538 +169.1 46.153846 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.48932399997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 235 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +39 0.152567 +40.9 0.178872 +41.7 0.068392 +43.2 0.825968 +44.1 0.426136 +45.1 0.073653 +55 0.83649 +56.4 0.410354 +57.4 0.578704 +58.1 5.103114 +59.3 0.163089 +63.3 0.121002 +67.2 0.042088 +68.1 0.094697 +69.2 6.634049 +70 3.372264 +71 0.605008 +71.9 0.436658 +73 0.715488 +74.2 0.236742 +77.2 0.131524 +79.2 0.341961 +80.7 0.015783 +83.4 0.16835 +84.4 0.247264 +86.2 100 +87.3 0.210438 +88.9 0.457702 +90.2 0.210438 +91.4 0.021044 +95.9 0.152567 +97.2 0.094697 +104.9 0.042088 +111.2 0.115741 +112.3 0.210438 +114 0.331439 +129.2 0.026305 +131.7 0.052609 +134.2 0.094697 +144.3 0.036827 +158 0.015783 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -58.325591999988546 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +35.2 1.269841 +38.8 0.952381 +43.9 2.063492 +45.2 1.587302 +53.1 0.952381 +55 2.698413 +56.2 43.333333 +61.1 100 +72 6.666667 +73.9 2.539683 +88.5 0.31746 +92.7 0.31746 +116.8 0.952381 + +# SampleName = N-METHYL-2-PYRROLIDONE +# InChI = InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 +# InChIKey = SECXISVLQFMRJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110000011001000100000001011100111100110000111001000011000010001101001111010110011000000000000000000000000000 +36.2 0.060528 +50.1 2.225308 +57.4 0.039165 +63.8 0.263476 +68.1 0.042726 +69.2 0.032044 +82 0.516271 +83 0.537634 +98.4 0.017802 +100 100 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.78674799998339 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +42.2 0.319981 +66.8 0.047405 +69.2 100 +72 0.071107 +74 0.817729 +81.9 0.047405 +84.2 0.082958 +94.1 0.118511 +110 0.154065 +118.7 0.225172 +137.3 0.225172 + +# SampleName = Anabasine +# InChI = InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1 +# InChIKey = MTXSIJUGVMTTMU-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010100000001100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +30.1 0.202041 +41.1 0.171735 +42.1 0.020204 +43.1 0.025255 +43.8 0.070714 +46.1 0.883928 +54 0.055561 +55.2 0.111122 +56.2 0.585918 +58.1 0.035357 +65.2 1.156682 +67 1.303162 +68.4 0.176786 +69.8 2.020406 +71.9 0.631377 +73.9 0.10102 +76.9 0.515204 +78.1 0.515204 +79.2 1.227397 +80 66.612789 +80.9 0.136377 +82.1 3.060915 +84.2 24.957066 +85.3 0.020204 +86.1 0.055561 +90 0.146479 +91.2 19.416103 +92.1 100 +93.1 9.889888 +94.1 56.106677 +94.9 0.116173 +96.1 0.272755 +96.4 0.065663 +100 0.075765 +100.9 0.030306 +101.4 0.025255 +103.2 1.318315 +104.1 0.272755 +104.9 1.030407 +106 5.308617 +107 1.737549 +108.2 0.505102 +109 0.055561 +110.5 0.590969 +114 0.2475 +115.3 0.368724 +116 0.075765 +117.2 51.646631 +118.2 99.934337 +119.1 2.697242 +120.2 47.267401 +121.3 0.181837 +127.3 0.333367 +128.2 1.762804 +129 3.687241 +130.1 29.942418 +131 25.77028 +132.2 2.404283 +133.1 0.606122 +134.1 16.56733 +135.2 0.186888 +136.3 0.10102 +141.9 0.095969 +143.1 0.267704 +144.2 10.394989 +145.2 0.580867 +146.1 30.240428 +147.8 0.040408 +160.8 0.10102 +163.2 27.725023 +170.5 0.025255 + +# SampleName = 2-HYDROXYPYRIDINE +# InChI = InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) +# InChIKey = UBQKCCHYAOITMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.38978000000304 +# MSLevel = MS2 +# IonizedPrecursorMass = 96 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010000000000010010001000100001100000000010100011000001000001100011111000000000000000000000000000 +39.2 0.235294 +40.7 0.235294 +51.1 27.764706 +51.9 1.035294 +66.9 0.235294 +78 100 +91 0.094118 +96.3 5.929412 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.29567599998336 +# MSLevel = MS2 +# IonizedPrecursorMass = 305 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +42.2 8.532309 +59.2 0.784772 +68.8 0.083486 +77.1 1.753214 +84.3 3.690099 +99 0.417432 +105.1 0.317248 +106.9 7.897813 +113.3 0.133578 +113.9 18.083152 +123.2 3.92386 +124.9 2.471197 +125.7 0.116881 +132.7 0.066789 +135.4 0.100184 +141.2 0.534313 +151 1.569544 +153.1 100 +154.1 0.166973 +163.8 0.166973 +179 0.434129 +197.4 9.517449 +245.3 0.283854 +305.2 0.066789 + +# SampleName = Anabasine +# InChI = InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1 +# InChIKey = MTXSIJUGVMTTMU-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010100000001100000010100010000001100000101110000011000000011000101101101101011010011101000000000000000000000000000 +30.2 0.377517 +41.1 0.553691 +42.2 0.092282 +43.3 0.092282 +44 0.159396 +46.2 0.696309 +51.2 0.041946 +53 0.729866 +55 0.713087 +56.3 3.255034 +65.2 17.860738 +66.2 0.352349 +67.1 3.942953 +68.3 0.318792 +70 1.451342 +72.1 0.209732 +73.2 0.041946 +77.1 3.489933 +78 4.689597 +79.1 6.711409 +80.2 85.352349 +81.2 0.201342 +82.1 0.91443 +84.2 34.026846 +87.2 0.016779 +89.1 0.662752 +90 4.354027 +91 84.010067 +91.9 81.107383 +93 29.110738 +94.1 21.70302 +95.3 0.276846 +96 0.713087 +101 0.058725 +102.1 0.151007 +103.1 2.718121 +104.2 1.224832 +105 1.937919 +106.3 12.583893 +107.3 1.166107 +108.3 0.100671 +108.9 0.092282 +110.2 1.325503 +113.1 0.050336 +115.3 1.442953 +116.1 0.620805 +117.2 100 +118.1 80.872483 +119.2 2.197987 +120.2 14.135906 +121 0.050336 +127 0.90604 +128.1 3.431208 +129.1 1.568792 +130.2 61.828859 +131 12.080537 +132.1 5.033557 +133 0.159396 +134.3 2.860738 +142.2 0.494966 +143.3 1.493289 +144.2 8.028523 +145.3 0.469799 +146.3 2.911074 +163.3 0.604027 + +# SampleName = N-METHYL-2-PYRROLIDONE +# InChI = InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 +# InChIKey = SECXISVLQFMRJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110000011001000100000001011100111100110000111001000011000010001101001111010110011000000000000000000000000000 +38.8 1.656495 +41 5.231037 +43 1.307759 +45 1.830863 +55.2 0.43592 +56.3 1.482127 +57.5 1.394943 +58.1 100 +66.8 1.482127 +69.2 15.344377 +70.9 1.046207 +71.7 0.697472 +81.9 2.441151 +85 0.523104 +98 4.62075 +99.9 28.247602 + +# SampleName = 4-Hydroxymethylimidazole +# InChI = InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) +# InChIKey = QDYTUZCWBJRHKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 99 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010100110000000000011100000010000101100000001110001000010000011100101000101101011100011011000000000000000000000000000 +26.8 1.190476 +28.2 5.952381 +30.6 1.984127 +39.1 1.587302 +51.9 4.365079 +54.2 100 +68.1 4.365079 +68.9 8.333333 +79.7 1.984127 +81.2 80.555556 + +# SampleName = a-Methylserine +# InChI = InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) +# InChIKey = CDUUKBXTEOFITR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000011001000010000001100000010100101111111110010000000000000000000000000000 +41.7 1.834862 +43.3 1.46789 +44.8 0.917431 +46.1 3.119266 +56.2 71.926606 +57.2 26.422018 +60.3 3.119266 +70 4.587156 +74 100 +81.3 0.917431 +85.1 1.834862 +88.1 3.119266 +102.3 1.46789 + +# SampleName = N-METHYL-2-PYRROLIDONE +# InChI = InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 +# InChIKey = SECXISVLQFMRJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110000011001000100000001011100111100110000111001000011000010001101001111010110011000000000000000000000000000 +36.7 1.760563 +38.9 5.985915 +41.1 11.619718 +44.7 1.760563 +56 4.225352 +58.3 100 +69.2 7.394366 +99.9 5.28169 + +# SampleName = N-Methylalanine +# InChI = InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H +# InChIKey = GDFAOVXKHJXLEI-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +36.2 0.279208 +46 0.34901 +50.1 2.87933 +58.1 18.19213 +68.2 0.078527 +68.9 0.043626 +86 0.157054 +87 0.54969 +104.1 100 +118.9 0.052351 + +# SampleName = N-Methylalanine +# InChI = InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H +# InChIKey = GDFAOVXKHJXLEI-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +42.9 0.918133 +44.8 0.612089 +56 4.361132 +58.1 100 +87.1 0.229533 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.83790799998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +40.8 18.604651 +43.2 25.581395 +44.9 62.790698 +54.9 25.581395 +57.3 46.511628 +59 11.627907 +67.3 69.767442 +69.2 79.069767 +73 23.255814 +74 41.860465 +77.2 86.046512 +79 72.093023 +80.9 100 +84.2 62.790698 +90.9 62.790698 +91.7 11.627907 +93.1 46.511628 +94.1 55.813953 +95 88.372093 +104.9 34.883721 +106.8 23.255814 +110.3 6.976744 +116.2 9.302326 +118.3 9.302326 +121.3 23.255814 +122.4 76.744186 +130.9 4.651163 +133.1 18.604651 +135.2 69.767442 +137.3 13.953488 +139.7 20.930233 +167.7 13.953488 +193.5 18.604651 + +# SampleName = 7-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) +# InChIKey = FZWGECJQACGGTI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584400000836 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41.2 3.71471 +42.9 1.485884 +45 13.224368 +57.2 0.445765 +58.1 0.297177 +59.2 11.144131 +60.1 1.114413 +68.9 2.080238 +71 0.594354 +73.2 100 +79.1 0.89153 +79.3 0.594354 +84.1 3.046062 +86.9 0.817236 +93.2 0.594354 +96.3 3.789004 +107.1 6.760773 +121.4 2.674591 +123.4 1.783061 +124.3 35.884101 +131 0.668648 +142.4 1.263001 +149.3 42.719168 +166.4 15.973254 +167.2 1.708767 + +# SampleName = Methylene blue +# InChI = InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 +# InChIKey = RBTBFTRPCNLSDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.8709960907113 +# MSLevel = MS2 +# IonizedPrecursorMass = 285 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000100000000000000010000000010000001000110100001000010010001000000100000001110010000000101010001101100111000001010111101000000000000000000000000000 +69 0.08809 +80.7 0.105708 +97.3 0.052854 +99.2 0.158562 +105 0.140944 +108.9 0.052854 +123.3 0.052854 +153.2 0.140944 +161.2 0.89852 +197.2 0.211416 +199.3 0.193798 +209.2 0.123326 +224.2 0.105708 +225.1 0.475687 +226.4 0.264271 +227.5 0.405215 +228.4 0.563777 +228.8 0.08809 +236.1 0.563777 +239.5 0.968992 +240.3 18.587033 +241.2 14.059197 +242.2 0.510923 +251.3 0.140944 +252.6 0.546159 +253.6 0.281889 +254.4 2.854123 +266.3 0.246653 +267.4 0.193798 +268.4 100 +269.5 15.010571 +281.6 0.08809 +283.3 0.440451 +284.5 54.22833 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 94 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +76.6 100 + +# SampleName = 3-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 +# InChIKey = FSASIHFSFGAIJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.42122399997697 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110011100000001001010010001000000100000001110000000000101010000101000101100001010111101000000000000000000000000000 +41.2 1.116539 +42.8 0.628053 +45.2 3.977669 +55.1 2.09351 +57.2 0.558269 +57.4 0.628053 +59 1.256106 +66.9 0.348918 +68 5.303559 +69.1 7.117934 +72.8 12.561061 +74 0.488486 +79.3 0.488486 +80.9 0.697837 +82 17.515701 +82.6 0.488486 +86.2 11.723657 +87.2 0.907188 +92 4.117237 +93.2 0.837404 +93.6 1.32589 +95.9 23.237962 +100.7 0.139567 +106.1 6.210747 +106.7 1.256106 +108.2 15.143057 +109.2 22.749477 +121.2 0.279135 +123.2 36.147941 +132.1 0.418702 +132.9 24.91277 +134 3.4194 +135.2 6.8388 +148.8 0.279135 +150.2 100 +237.9 0.348918 + +# SampleName = 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine +# InChI = InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 +# InChIKey = PLRACCBDVIHHLZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -127.72547999998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000010000000000001100000000110000001000011100000000001100110100110000011000000011000001101101001011010111101000000000000000000000000000 +44.1 0.368524 +50.2 0.031588 +70.6 0.010529 +74.1 0.178998 +74.8 0.049137 +75.3 0.014039 +78 0.452759 +81.2 0.049137 +83 0.024568 +85.3 0.031588 +92.1 0.017549 +95.4 0.017549 +97.1 0.094763 +98.5 0.045627 +106.1 0.045627 +111 0.042117 +114.4 0.101783 +121.1 0.056156 +139.2 0.677383 +141.7 0.087744 +156.5 0.235154 +157.1 10.617015 +174.2 100 +175.1 0.028078 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +39.6 0.407688 +41.1 0.931858 +42.2 3.610949 +54.2 0.465929 +55.1 3.436226 +56.2 0.873617 +57.3 0.349447 +64.9 0.349447 +67.1 1.223063 +68.2 17.064648 +69.2 1.514269 +71.2 0.349447 +72.8 0.52417 +76.8 0.582411 +78.7 0.291206 +79.1 1.04834 +80.8 0.52417 +82.9 0.698893 +90.8 0.698893 +93.2 1.223063 +94.2 1.281305 +95 1.164822 +96.9 0.349447 +102 1.456028 +102.8 2.154921 +105 0.931858 +108 0.291206 +115.4 4.542807 +116.2 2.795574 +117.1 5.358183 +117.9 1.57251 +119.8 0.465929 +127.1 0.873617 +127.9 1.863716 +129 6.930693 +130 26.790914 +131 65.579499 +132 1.514269 +141.2 1.921957 +142.4 5.591147 +143.1 19.976704 +144.2 11.764706 +145.2 6.988934 +146.4 1.281305 +146.9 0.582411 +154.2 11.99767 +155.1 10.075713 +156.3 6.697729 +157.1 34.304019 +158.3 8.619685 +159.1 21.840419 +160.4 0.52417 +166.3 0.931858 +167.3 2.795574 +169.2 1.164822 +170.3 4.950495 +171.4 100 +172.3 76.703553 +173.4 2.038439 +174.2 14.269074 +182 1.863716 +183.3 2.504368 +184.2 1.863716 +185.3 10.599884 +198 1.04834 +199.4 15.08445 +200.4 11.007571 +213.1 0.873617 +215.2 0.582411 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +43.1 0.87001 +46 3.32651 +57.1 0.409417 +58.7 0.153531 +60.2 100 +66.9 0.972364 +68 1.944729 +69 1.791198 +69.9 1.330604 +71 97.748209 +71.8 0.665302 +73.9 0.307062 +84.1 0.921187 +85.2 61.873081 +88.2 47.185261 +95.3 4.094166 +113.1 37.205732 +130.1 77.737973 + +# SampleName = 5-Hydroxyindoleacetic acid +# InChI = InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +# InChIKey = DUUGKQCEGZLZNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000110000000111011100011000010100011010101110111101011111000000000000000000000000000 +20.4 2.752294 +40.7 3.669725 +54.9 13.761468 +65.1 8.256881 +66.8 2.752294 +68.9 13.761468 +70.3 3.669725 +72.9 11.926606 +79.3 9.174312 +87.8 9.174312 +91.3 23.853211 +91.9 63.302752 +105.2 27.522936 +107.3 11.926606 +115.1 3.669725 +117.2 11.926606 +119.1 32.110092 +131.1 3.669725 +131.7 1.834862 +134 100 +141 5.504587 +142.3 17.431193 + +# SampleName = 3-Hydroxykynurenine +# InChI = InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) +# InChIKey = VCKPUUFAIGNJHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.98286399999233 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001110000000011001100011101100110111010101110111111011111000000000000000000000000000 +46.2 25.991189 +53 3.964758 +54.9 3.524229 +57.4 0.881057 +65.3 16.299559 +71.9 1.321586 +73.9 19.38326 +77 6.60793 +78.1 100 +78.9 8.370044 +80.1 28.634361 +81.3 1.762115 +83 1.762115 +88.7 13.215859 +89.4 4.405286 +92 35.242291 +92.3 10.572687 +93 9.251101 +96.4 25.991189 +98.4 3.524229 +99.3 3.964758 +105.2 2.202643 +106.1 21.585903 +107.3 9.69163 +108.1 12.334802 +110.1 22.907489 +116.2 15.418502 +117.2 10.572687 +120.1 4.405286 +124.8 2.202643 +134 14.537445 +136.2 14.977974 +144.1 3.0837 +144.6 1.762115 +148.1 5.286344 +162 22.026432 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -71.66714799998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +36 0.233879 +45.1 1.002339 +50.1 1.369863 +56 0.567992 +57 0.534581 +60.2 0.601403 +67.2 0.76846 +69.1 0.634815 +71.2 1.102573 +71.8 0.233879 +73.3 0.200468 +81.2 7.116605 +82 6.815904 +84.8 0.367524 +86.1 0.400936 +90.9 1.436686 +92.8 0.300702 +94.9 3.742065 +97.4 0.801871 +97.9 0.467758 +99.2 0.835282 +99.4 0.167056 +109.1 5.67992 +111.1 1.169395 +112.9 0.167056 +118.9 1.336452 +122.9 0.701637 +128.1 100 +137.3 27.831607 +138 0.801871 +140.3 1.169395 +153.9 0.835282 +155.3 2.606081 +172.3 24.390244 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +43 31.602709 +44.2 4.96614 +46.2 10.835214 +55.2 19.187359 +56.1 23.250564 +60.1 3.386005 +68.1 42.889391 +70.1 2.48307 +71.1 100 +84.9 3.386005 +113.1 0.677201 + +# SampleName = Histamine +# InChI = InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) +# InChIKey = NTYJJOPFIAHURM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.92328799999416 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010110111000001000001000100010000001100000101110000000010000011000101001101101011010011001000000000000000000000000000 +11.1 0.221729 +39.1 1.552106 +40.9 26.740576 +42.1 3.325942 +54.2 9.844789 +55.4 3.636364 +56.2 5.809313 +62.3 0.221729 +67 17.028825 +68.2 100 +68.8 1.197339 +78 2.305987 +80.2 1.019956 +81.1 29.844789 +82.3 21.72949 +83.3 17.073171 +86.5 0.221729 +92.7 0.266075 +95.2 61.374723 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.93609999997602 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +60.3 0.006337 +77.8 0.006825 +80.9 0.016574 +81.9 0.0039 +84.2 0.012187 +85.7 0.004875 +86.3 0.001462 +91.8 0.000975 +99.8 0.00195 +104.9 0.006337 +107.3 0.00195 +110.3 0.029736 +111.3 0.009262 +117 0.029736 +119.3 0.002437 +120 0.011212 +123.3 0.00195 +124.3 0.011699 +125 0.027786 +129.3 0.00195 +131 0.002925 +133.2 0.003412 +134.8 0.002437 +137.1 0.093595 +138.3 0.015599 +139.3 0.003412 +141.8 0.004875 +146 0.0078 +149.1 0.00195 +150.1 0.045335 +151.2 0.075558 +152.2 0.015112 +164.3 0.246661 +165.2 0.018036 +168.3 0.013649 +174.1 0.028273 +175.4 0.027298 +176.2 0.012674 +177.1 0.033148 +178.4 0.134055 +181.4 0.010724 +192.2 0.026323 +193.3 2.813201 +196.1 0.0039 +210.2 100 +211 0.016574 +228.5 0.010237 +426.8 0.003412 + +# SampleName = Mannitol 1-phosphate +# InChI = InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1 +# InChIKey = GACTWZZMVMUKNG-KVTDHHQDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.644690000022365 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +68.7 1.851852 +83.1 51.851852 +99 2.314815 +100.9 4.166667 +105.2 5.092593 +141.2 2.777778 +142.9 60.648148 +145 14.814815 +156.8 3.240741 +163.4 6.481481 +165.2 3.703704 +173.1 4.62963 +183.2 1.851852 +186.9 7.407407 +191.9 0.925926 +195 21.759259 +196.4 1.388889 +199.3 13.425926 +203.2 100 +204.9 4.62963 +208.6 3.240741 +209.3 2.314815 +213.1 9.722222 +214.4 3.240741 +217 5.092593 +219.1 2.314815 +225.2 17.12963 +226.9 31.018519 +227.5 6.944444 +230.2 5.092593 +231.2 47.685185 +245.2 7.407407 +246.4 11.111111 +263.3 59.259259 + +# SampleName = N-Methylalanine +# InChI = InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H +# InChIKey = GDFAOVXKHJXLEI-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +42.8 31.428571 +43.3 8.571429 +44.1 9.52381 +56.1 24.761905 +56.9 8.571429 +58.3 100 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.83790799998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +41.3 21.153846 +43 17.307692 +45 17.307692 +55.2 19.230769 +56.1 13.461538 +67.1 25 +69.1 15.384615 +77 100 +78.7 9.615385 +79.3 19.230769 +81.2 32.692308 +90.9 32.692308 +93 13.461538 +94.2 11.538462 +103.8 5.769231 +105 19.230769 +117 9.615385 +119 5.769231 +121.7 11.538462 +152.3 11.538462 + +# SampleName = N-Methylalanine +# InChI = InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H +# InChIKey = GDFAOVXKHJXLEI-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +45.6 0.135593 +46.1 0.451977 +56.5 0.316384 +58.1 100 +69.1 0.158192 +85.9 0.429379 +86.9 0.99435 +104.2 4.519774 + +# SampleName = 5-Methylcytosine +# InChI = InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) +# InChIKey = LRSASMSXMSNRBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.18784399999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000010010000000000000000000001111010000000000000000111000000100010100001011110001100010100010100110000101100001110110111000000000000000000000000000 +36 0.473761 +54.2 0.655977 +76 0.819971 +80.1 0.163994 +84.8 0.109329 +90.9 0.747085 +94 1.548834 +108.2 1.712828 +109.4 1.585277 +126.1 100 + +# SampleName = ISOPENTYLAMINE +# InChI = InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3 +# InChIKey = BMFVGAAISNGQNM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599999615 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000000000000000100010000001100110100010000000000000001000000001110101011010110000000000000000000000000000000 +39.2 1.068534 +41 56.042741 +43.1 100 +55.1 5.563744 +71.2 2.321297 + +# SampleName = Isoguvacine +# InChI = InChI=1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H +# InChIKey = KRVDMABBKYMBHG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 128 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000001100000100010001100000011100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +30.3 96.666667 +40.9 20 +43 26.666667 +43.2 16.666667 +43.8 10 +55.3 56.666667 +61.2 30 +65.1 43.333333 +68.7 13.333333 +76.8 100 +81 10 +82.2 16.666667 +91.1 40 +93 20 +95.2 13.333333 + +# SampleName = a-Lipoamide +# InChI = InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) +# InChIKey = FCCDDURTIIUXBY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.7820999999833 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000010000000000000000000001000000100000000000000000000000100000000001001010000101110001000000010000011100001111000101011011000011100000001001101011100010011000000000000000000000000000 +55 69.230769 +56 61.538462 +67 100 +77 76.923077 +81.3 61.538462 +84.9 69.230769 +90.7 38.461538 +91.3 92.307692 +105.3 61.538462 +105.9 15.384615 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -58.325591999988546 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +38.8 0.191479 +40.7 0.765917 +43.1 0.622307 +44.4 0.718047 +44.9 3.159406 +45.7 0.622307 +53.1 0.765917 +55.3 2.29775 +56.1 46.050742 +57.1 0.909526 +59 1.436094 +61 100 +69.1 0.765917 +70.6 0.287219 +72 1.819052 +73 0.909526 +73.9 8.425084 +75.2 0.718047 +78.8 0.526568 +84.2 1.292484 +85.3 1.005266 +86 0.574438 +87.2 2.728578 +90.9 1.148875 +102.3 0.622307 +104.3 0.239349 +105 0.287219 +116.8 1.005266 +120 0.09574 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -71.66714799998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +40.8 4.304636 +42.1 4.966887 +42.8 8.278146 +45.1 13.576159 +53.3 1.655629 +55.3 5.629139 +65.2 25.165563 +67 4.304636 +79 6.291391 +81.2 20.529801 +82.2 100 +90.9 30.463576 +94.7 1.655629 + +# SampleName = 7-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) +# InChIKey = FZWGECJQACGGTI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584400000836 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41.1 0.126678 +43 0.202686 +45.1 1.140106 +57 0.329364 +59.1 4.383076 +60.2 0.380035 +70.9 0.076007 +73 100 +75.1 0.278693 +77.3 0.101343 +84.3 0.886749 +87.3 0.7094 +89.1 3.318976 +93.2 0.278693 +98.9 0.456043 +102.4 0.202686 +104.9 0.278693 +106.5 0.481378 +107.2 3.293641 +117 1.520142 +120.6 0.329364 +123.4 0.278693 +124.3 4.00304 +130.4 0.608057 +131 1.038764 +142.1 0.253357 +147.9 0.101343 +149.3 9.298201 +166.3 42.183937 +167.1 0.608057 +447.8 0.050671 + +# SampleName = 2-HYDROXYPYRIDINE +# InChI = InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) +# InChIKey = UBQKCCHYAOITMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.38978000000304 +# MSLevel = MS2 +# IonizedPrecursorMass = 96 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010000000000010010001000100001100000000010100011000001000001100011111000000000000000000000000000 +36.4 0.062364 +51.2 3.258497 +68 0.140318 +77.4 1.091363 +77.9 100 +96 18.911756 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 156 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +39.1 1.741294 +41 2.736318 +42.8 1.492537 +54.2 12.189055 +55.4 10.199005 +56.2 56.094527 +66 31.840796 +67.2 5.472637 +68.2 8.58209 +69.2 7.089552 +77.3 0.621891 +81.1 100 +82.1 94.154229 +83.1 96.766169 +91.3 0.870647 +93 43.283582 +94.9 3.606965 +109.4 0.497512 +110.3 5.845771 + +# SampleName = 3-Hydroxykynurenine +# InChI = InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) +# InChIKey = VCKPUUFAIGNJHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.98286399999233 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001110000000011001100011101100110111010101110111111011111000000000000000000000000000 +42.9 4.632153 +46 26.430518 +57.1 13.623978 +58.3 1.362398 +64.7 3.269755 +68.7 2.997275 +70.9 2.452316 +72.2 3.269755 +74.1 38.147139 +78.1 76.294278 +80.1 8.174387 +88.7 4.632153 +92.3 32.152589 +93 10.354223 +95.9 37.057221 +99 16.621253 +102.3 0.817439 +105.9 78.474114 +106.9 3.814714 +108.2 11.989101 +110.3 100 +115.3 4.904632 +116.2 10.626703 +116.9 8.719346 +118.2 2.997275 +120.3 14.713896 +124.2 13.623978 +130 2.179837 +131.7 1.362398 +134.2 23.160763 +136.2 33.787466 +138.1 2.724796 +144.3 2.997275 +144.9 3.542234 +147.2 1.089918 +148.4 7.356948 +162.1 62.942779 +190.4 6.26703 + +# SampleName = Dopamine +# InChI = InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +# InChIKey = VYFYYTLLBUKUHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000100000000100010000001110000100010001100010000001100011001101111011111011111000000000000000000000000000 +40.9 0.373972 +53.3 0.199452 +55.1 0.137123 +57.5 0.037397 +62.9 0.498629 +65.2 27.412117 +66.9 0.099726 +69.1 0.211917 +71.9 0.024931 +73.3 0.037397 +76.9 0.685615 +78.8 1.670406 +81.1 0.797806 +89.4 0.236849 +90.4 0.324109 +91 100 +92.9 0.099726 +94.1 0.885066 +95.3 0.149589 +107.3 0.34904 +109 0.386437 +110.1 0.211917 +118.1 0.099726 +119.1 2.867115 +120.3 0.049863 +135.7 0.049863 +137 0.448766 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -58.325591999988546 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +41.2 0.661765 +42.8 0.330882 +44 0.330882 +44.7 1.617647 +46 0.551471 +53.3 0.367647 +55 1.875 +56.2 71.139706 +57.3 0.698529 +58.1 0.257353 +59.1 1.286765 +60.4 0.955882 +61 100 +68 0.992647 +69.3 0.441176 +71.2 0.294118 +72 1.433824 +73.1 5.110294 +74 20.735294 +75.1 1.470588 +77 1.139706 +78.4 0.220588 +79 0.294118 +84.2 5.330882 +84.9 5.625 +86.1 2.941176 +87 12.867647 +91 2.022059 +96.2 0.220588 +97.3 0.330882 +98.2 0.073529 +101.2 0.514706 +101.8 6.838235 +103.9 4.595588 +105 0.955882 +113.9 0.625 +122.1 0.257353 +123.4 0.183824 +132 0.588235 +133 1.985294 +150.2 0.514706 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +40.7 0.159439 +43.2 3.826531 +44.2 0.223214 +46 5.070153 +56 0.57398 +57.1 0.414541 +60.2 25.255102 +65.2 0.095663 +66.8 1.307398 +68.1 7.621173 +69 0.542092 +70 0.510204 +71 100 +84.2 0.637755 +85.1 17.346939 +88.1 7.557398 +95.1 0.414541 +95.8 0.733418 +113.1 5.293367 +130.4 1.147959 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584399997994 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41.2 32.804233 +42.2 5.291005 +45.1 75.132275 +51.6 2.645503 +59.2 22.222222 +66.8 8.465608 +69.2 29.62963 +70.3 3.174603 +71 13.227513 +73.2 100 +74.8 2.116402 +78.2 4.232804 +80.1 9.52381 +83.9 3.174603 +85.3 6.349206 +91 3.174603 +94 28.571429 +96.3 12.698413 +102.8 8.994709 +120.8 4.232804 +122.1 2.645503 +124.2 17.460317 +127.8 1.587302 +130.3 5.820106 +149.2 68.253968 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +50 4.149473 +69.1 0.703041 +73 0.091701 +74.2 0.099343 +78.1 0.519639 +82.2 0.168119 +83.2 0.137552 +83.5 0.030567 +86.2 96.301391 +95.2 0.114626 +96.8 0.466147 +98.2 0.87116 +99.8 0.519639 +114.2 0.43558 +115.3 27.907688 +132.1 100 +150.5 0.076418 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.93609999997602 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +45.1 0.093373 +56.1 0.016759 +57.2 0.031124 +59.1 0.380674 +68.1 0.158016 +68.9 0.124497 +70 0.026336 +72.1 0.023942 +81.1 0.234629 +82.1 0.055066 +83.3 1.173147 +84.2 46.461406 +85 0.040701 +86.3 0.428558 +87 0.031124 +89 0.256177 +91.1 0.016759 +92.5 0.016759 +94.2 0.016759 +95 0.052672 +95.9 0.059854 +97.1 0.100555 +98.1 0.323214 +99.1 0.014365 +100.1 0.375886 +102.2 0.019153 +105 0.095767 +107.8 0.011971 +108.2 0.076614 +110.2 56.770734 +111.1 4.086861 +112.2 0.088585 +113.3 0.100555 +114.2 0.009577 +117.1 0.011971 +119.3 0.011971 +120.1 0.064643 +122.3 0.519536 +123.4 0.363915 +124.1 6.090787 +125 7.917545 +126.1 0.153227 +127.2 0.021548 +133.3 0.043095 +135.2 0.038307 +136 0.047884 +137.2 28.430856 +138.2 6.057269 +139.2 1.32398 +141 0.323214 +147.1 0.648822 +148 0.076614 +149.3 0.684735 +150.3 21.4638 +151.3 7.776288 +152.4 1.809998 +152.9 0.031124 +161.4 0.124497 +162.2 0.366309 +163.4 0.141256 +164.3 100 +165.4 4.347826 +166.1 0.833174 +168.2 0.457288 +175.4 0.541084 +176.3 1.783662 +177.4 0.371097 +178.4 5.516185 +180.7 0.052672 +181.2 0.519536 +192.2 3.751676 +193.5 31.200919 +208.8 0.019153 +210.2 4.278395 +240 0.026336 + +# SampleName = b-Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = GLUJNGJDHCTUJY-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000010000000001000000000000100000010000001100010000011001000011000000100000000110100111111110010000000000000000000000000000 +39.6 1.986755 +41.1 29.470199 +44.9 4.966887 +53.2 1.324503 +55.1 100 +56.4 5.960265 +57 11.92053 +58.9 2.980132 +67.2 3.311258 +68.9 25.165563 +72 49.337748 +73.2 11.589404 + +# SampleName = Mecamylamine +# InChI = InChI=1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 +# InChIKey = IMYZQPCYWPFTAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -174.67567199997802 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001101001000000001001000100010100010000011000100000001000001111100011010110101000000000000000000000000000 +32.2 1.133333 +41.2 8.466667 +43.2 4.8 +45.1 2.533333 +53.3 4.533333 +55.1 7.4 +57.4 2.066667 +65.1 5.8 +66 3.133333 +67.1 28.8 +69 2.133333 +77 7.733333 +79.1 75.2 +80.4 0.933333 +81.2 100 +91.2 2.933333 +93.2 2.4 +95.2 10.266667 +106.8 0.466667 +107.8 0.2 +109 1.066667 +136.2 0.266667 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -71.66714799998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +50.1 2.04888 +64 0.131714 +68.1 1.829358 +75.8 0.190253 +80.9 1.126884 +82.1 2.883067 +84.2 0.087809 +84.7 0.087809 +90.8 0.073174 +93.1 0.204888 +95.1 0.219523 +96.8 0.117079 +99.1 0.146349 +100.1 0.117079 +100.3 0.073174 +105.3 0.117079 +108.2 0.687838 +108.9 0.629299 +112.8 0.02927 +114 0.131714 +117.9 0.263427 +119.4 0.468316 +121.9 0.717108 +123.2 0.775648 +128 4.66852 +130.8 0.131714 +135.7 0.102444 +136.3 0.117079 +137.3 6.132006 +140.1 1.726914 +154.1 12.995756 +155.1 14.576321 +172.2 100 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +62.8 1.201717 +73 1.287554 +83.2 0.55794 +91 1.373391 +105 38.06867 +106.8 1.11588 +110.1 0.128755 +119 0.171674 +120.9 1.759657 +123.2 2.660944 +125 0.257511 +126.8 0.128755 +133.2 0.944206 +138.2 3.60515 +141.7 0.128755 +147.2 0.987124 +148.2 0.300429 +151.3 1.459227 +165 2.660944 +166.2 2.145923 +183.1 100 + +# SampleName = 4-Methylpyrazole +# InChI = InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) +# InChIKey = RIKMMFOAQPJVMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 83 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000000000000000100000001110100000000000010000101000101100001000111001000000000000000000000000000 +28.2 0.383877 +31.3 0.527831 +38.9 0.815739 +40.8 0.71977 +42.2 8.973129 +54 1.199616 +56.2 18.570058 +65.9 2.111324 +67 0.815739 +68.2 8.973129 +82.1 0.479846 +83.3 100 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 22.182820000011816 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +55.2 4.081633 +62.7 5.102041 +68.9 7.142857 +72.7 8.163265 +79.1 7.142857 +89.9 10.204082 +91.2 8.163265 +92.2 5.102041 +94.2 71.428571 +100.4 4.081633 +106.1 13.265306 +107.4 43.877551 +108.3 20.408163 +118.1 69.387755 +119 7.142857 +120.2 24.489796 +121 9.183673 +121.4 9.183673 +134.2 46.938776 +135.1 100 +163.2 11.22449 +247.9 3.061224 +261.9 6.122449 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -178.59180399995012 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +112.1 1.560847 +199.3 0.26455 +228.2 9.153439 +239.4 0.582011 +246 0.10582 +259.6 0.05291 +260.9 0.10582 +301.7 0.37037 +308.4 0.185185 +329.8 0.26455 +336.4 0.132275 +344.5 0.37037 +351.2 0.132275 +379 0.185185 +393.5 0.740741 +441.4 0.343915 +455.6 100 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.45375199998443 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +43.2 3.321033 +57.3 1.660517 +67 0.553506 +70.6 1.107011 +86.2 5.719557 +91 5.350554 +103.3 1.107011 +107.1 1.107011 +108.1 1.291513 +115.1 9.409594 +117.1 9.225092 +120.9 0.922509 +127.1 2.95203 +128.1 1.476015 +129.2 2.398524 +130.2 13.468635 +131 54.243542 +131.9 2.02952 +132.9 0.922509 +141.1 0.553506 +142.1 9.225092 +143.1 51.291513 +144.1 9.04059 +146.1 0.922509 +147 6.457565 +158 6.642066 +159.2 100 +173.7 5.166052 +174.1 47.04797 +187.3 1.107011 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +43.1 24.691358 +45.2 12.345679 +55.1 14.814815 +56.9 9.876543 +60 27.160494 +69 40.740741 +72.3 20.987654 +79.9 7.407407 +81 12.345679 +83.4 9.876543 +84.4 4.938272 +85.9 100 +87.2 83.950617 +91.3 4.938272 +92.9 8.641975 +95.3 7.407407 +101.3 6.17284 +105.4 4.938272 +111.2 18.518519 +117.2 16.049383 +119.3 9.876543 +128.3 11.111111 +130.2 4.938272 +143 8.641975 +144 6.17284 +145.2 12.345679 +160 12.345679 +161 12.345679 + +# SampleName = Muramate +# InChI = InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1 +# InChIKey = MSFSPUZXLOGKHJ-PGYHGBPZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.77788399997235 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111111111110111000000000000000000000000000 +45.9 0.0634 +54.2 0.724572 +57.2 2.055973 +68.2 0.036229 +71 5.171633 +76.2 0.027171 +77.9 0.117743 +79.1 0.652115 +81 0.108686 +83.3 0.117743 +83.9 1.023458 +86.8 0.1268 +88.7 0.081514 +89.5 0.0634 +91.3 0.289829 +94.3 0.036229 +96.1 0.307943 +97.4 0.163029 +98.1 0.317 +98.9 0.452858 +101.2 2.563174 +102.7 0.0634 +105.1 100 +109 0.081514 +111.3 0.733629 +113.4 0.797029 +115.2 0.0634 +116 0.0634 +117.2 0.081514 +119.2 0.045286 +122.3 14.165384 +123.1 19.164931 +126.2 1.657459 +129.2 0.5072 +130.9 0.371343 +134.9 0.1268 +141.3 0.099629 +144.3 2.06503 +146.2 0.0634 +148 0.081514 +149.7 0.072457 +152.4 0.072457 +157.1 0.081514 +159.2 0.045286 +160.2 0.461915 +161 0.208314 +165.6 0.054343 +166.5 0.018114 +167.8 0.054343 +170 0.036229 +171.4 0.181143 +175.3 0.262657 +176.1 0.271715 +178.9 0.081514 +179.2 0.090572 +184.2 0.163029 +185.9 0.0634 +189.5 0.244543 +198.1 0.181143 +199.3 0.289829 +202.2 0.036229 +207.3 0.072457 +216.2 3.414546 +217.5 0.842315 +220.5 1.55783 +222.9 0.054343 +234.2 2.264288 +235.5 3.36926 +238.3 0.045286 +252.6 0.941944 + +# SampleName = Methotrimeprazine +# InChI = InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 +# InChIKey = VRQVVMDWGGWHTJ-CQSZACIVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -168.21038799997723 +# MSLevel = MS2 +# IonizedPrecursorMass = 329 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000011000011000110100001000110110001001000110100001110011100000001011001111100111011011110111111000000000000000000000000000 +76 0.108108 +99.9 0.067568 +120.7 0.121622 +182.4 0.121622 +187 0.22973 +190.3 0.175676 +197.2 1.094595 +198 1.432432 +213 0.175676 +215.5 0.405405 +216 0.202703 +221.1 0.216216 +222.1 0.216216 +224.5 0.040541 +237 0.108108 +239.6 0.675676 +253.3 2.554054 +254.3 2.27027 +259.6 0.081081 +269.3 1.878378 +275.4 0.418919 +284.7 0.108108 +293.4 0.662162 +294.7 0.094595 +296.4 0.378378 +297.2 0.283784 +312.5 3.216216 +329.7 100 + +# SampleName = Muramate +# InChI = InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1 +# InChIKey = MSFSPUZXLOGKHJ-PGYHGBPZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.77788399997235 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111111111110111000000000000000000000000000 +43.2 0.906096 +56.2 0.329489 +57.2 2.694752 +59.2 0.14121 +67.2 0.082372 +68.1 0.458932 +68.9 0.729583 +69.8 0.388327 +71.1 1.482702 +72 1.129678 +73.3 0.176512 +73.8 0.082372 +76.9 3.930337 +79.2 13.673806 +81.3 0.247117 +83 0.129442 +84.1 0.800188 +85 0.247117 +86.1 0.223582 +91.1 0.294187 +95 0.859026 +95.8 0.364792 +97.3 0.435397 +98.1 0.647211 +101 0.458932 +103.3 4.271593 +105.1 100 +109 0.223582 +110.6 0.105907 +112.2 0.09414 +113.4 0.058837 +114.5 0.117675 +119.2 0.070605 +123 1.859261 +126 0.18828 +142.3 0.070605 +144 0.070605 +148.5 0.04707 +175.4 0.04707 +179.2 0.176512 +192.7 0.04707 +235.2 0.035302 + +# SampleName = Lysinamide +# InChI = InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m0/s1 +# InChIKey = HKXLAGBDJVHRQG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.78809999997998 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001100101000001110010000100010000011100001110010001001010000001100100001100101011110010010000000000000000000000000000 +36 0.294551 +50.2 16.612666 +61.9 0.147275 +63.9 1.85567 +67.9 0.382916 +78.1 22.650957 +82.1 2.886598 +83.1 0.441826 +84 7.157585 +85.9 0.441826 +86.9 0.11782 +93.1 0.471281 +97.1 0.294551 +100.2 1.001473 +105.3 0.11782 +110.5 0.235641 +111.2 6.509573 +112.1 0.441826 +114.3 3.946981 +128.3 12.371134 +129 58.969072 +146.3 100 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.21163199996909 +# MSLevel = MS2 +# IonizedPrecursorMass = 380 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +56.8 2.941176 +82.4 24.509804 +91.4 2.941176 +99.3 37.254902 +129.7 6.862745 +134.1 10.784314 +148 26.470588 +149.3 23.529412 +161.9 2.941176 +168 8.823529 +176.3 17.647059 +179 13.72549 +197.9 2.941176 +198.9 5.882353 +213.4 7.843137 +217.1 7.843137 +233.2 100 +245.3 12.745098 +246.2 2.941176 +247.3 7.843137 +251.5 8.823529 +265.6 5.882353 +285.1 2.941176 +345.2 4.901961 +348.6 16.666667 +380.7 37.254902 + +# SampleName = Lumazine +# InChI = InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) +# InChIKey = UYEUUXMDVNYCAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -40.70136799998636 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000010000000000010000000000010110000000010010010110010001100010010001001100011100010000010100111100001000001101011111000000000000000000000000000 +55.4 11.764706 +59.3 20.588235 +61.6 20.588235 +70 20.588235 +73.6 8.823529 +74.8 11.764706 +80.2 8.823529 +83 38.235294 +83.9 11.764706 +87.9 100 +91.1 14.705882 +103.3 11.764706 +105 23.529412 +114.5 17.647059 +116.1 17.647059 +119.9 29.411765 + +# SampleName = b-Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = GLUJNGJDHCTUJY-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000010000000001000000000000100000010000001100010000011001000011000000100000000110100111111110010000000000000000000000000000 +40.8 60.294118 +44.4 11.764706 +52.6 7.352941 +55.2 100 +57.2 38.235294 +72.9 7.352941 + +# SampleName = Methotrimeprazine +# InChI = InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 +# InChIKey = VRQVVMDWGGWHTJ-CQSZACIVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -168.21038799997723 +# MSLevel = MS2 +# IonizedPrecursorMass = 329 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000011000011000110100001000110110001001000110100001110011100000001011001111100111011011110111111000000000000000000000000000 +56.4 0.44964 +58.2 66.996403 +73.1 5.935252 +74 1.079137 +76.3 0.44964 +84.8 0.629496 +92.1 0.44964 +98.9 0.629496 +100 100 +105.2 1.888489 +106.8 0.179856 +113.1 0.539568 +120.9 6.744604 +122.1 1.708633 +129 0.269784 +130.9 0.44964 +136.3 0.44964 +151 0.359712 +208 1.348921 +209 1.169065 +210 6.384892 +221.3 1.169065 +222.4 3.057554 +223.9 0.269784 +226.2 0.269784 +227 5.215827 +228.4 0.359712 +229.4 3.327338 +242.3 9.352518 +244.9 0.359712 +253.3 1.528777 +284.6 1.079137 + +# SampleName = 5-Methoxy-N,N-dimethyltryptamine +# InChI = InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 +# InChIKey = ZSTKHSQDNIGFLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.18919599998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000000010110001101001000110001000001110110100110011100000000011001111001111111011110111111000000000000000000000000000 +40.9 0.03967 +42 0.154273 +43 0.246837 +44 0.017631 +46 0.066117 +55 0.030855 +56.3 0.498083 +58.3 100 +65 0.079341 +68.9 0.017631 +71.8 0.088156 +77 0.718473 +78 1.132807 +79.1 0.224798 +80.2 0.119011 +81.4 0.030855 +89.1 0.32177 +90.1 0.537753 +91.1 2.732843 +101.8 0.119011 +103.2 1.256226 +104.1 1.935029 +105.3 3.751047 +106.1 0.083748 +107.2 0.449597 +108 0.273284 +114.3 0.189536 +115.3 6.082779 +116.2 1.860096 +117.2 4.068409 +118.1 0.326178 +119.3 0.10138 +121.2 0.220391 +126.1 0.044078 +127.1 0.630317 +128.2 0.634725 +129.3 0.343809 +130.2 42.976154 +131.2 28.990171 +131.8 1.198924 +133.1 0.656764 +133.9 0.092564 +140.2 0.238022 +141.2 0.348217 +142.1 2.433111 +143.1 12.231675 +144.2 0.669987 +145 0.110195 +146.2 0.127827 +147.1 0.427558 +148.3 0.096972 +156.9 0.048486 +158.1 2.768105 +159.1 10.023361 +172 0.079341 +173.3 0.233614 +174.2 0.899193 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.77528799999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 108 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +36 3.052326 +50.5 1.598837 +54.3 2.034884 +55.2 5.813953 +64.9 6.395349 +65.9 11.19186 +67.2 0.872093 +73.1 19.912791 +76.1 8.866279 +78.1 2.180233 +91 56.686047 +92.3 4.360465 +93.1 9.156977 +108.1 100 + +# SampleName = 6-Methylmercaptopurine +# InChI = InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +# InChIKey = UIJIQXGRFSPYQW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -38.593191999979126 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000000000010000110000000001010111010000100001001010010001000000100000001110010000000000010000101000101100001000111101000000000000000000000000000 +44.7 0.012776 +59.4 0.012776 +62.9 0.183119 +73 0.762286 +73.9 0.813389 +80.9 0.063879 +86.9 0.021293 +87.9 0.02981 +89.7 0.017034 +94.3 0.11924 +99.1 0.170343 +104.7 0.046844 +106.1 0.596201 +108.2 0.051103 +109.3 0.025551 +113.1 0.076654 +116.7 0.021293 +119 0.830423 +120.3 0.025551 +121.2 0.327911 +124.2 0.046844 +125 0.191636 +126.1 4.020101 +133 0.655821 +133.9 3.142833 +135.1 0.097947 +136.9 0.068137 +138.2 0.051103 +140.3 0.11924 +150.3 0.170343 +152.2 2.555149 +167.2 100 + +# SampleName = 6-Methylmercaptopurine +# InChI = InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +# InChIKey = UIJIQXGRFSPYQW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -38.593191999979126 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000000000010000110000000001010111010000100001001010010001000000100000001110010000000000010000101000101100001000111101000000000000000000000000000 +41.3 0.148715 +44.7 0.297429 +57.2 0.063735 +58.7 0.063735 +62.9 0.382409 +66.9 0.488634 +68.8 0.191205 +71.5 0.233694 +71.9 1.657106 +72.9 1.062248 +74.1 1.041003 +79.1 0.297429 +81.4 0.276184 +84 0.276184 +84.9 0.12747 +86.3 0.276184 +88 0.08498 +91.9 2.570639 +94.1 2.761844 +96.1 0.934778 +98.1 1.827066 +98.9 11.196091 +106.2 15.360102 +107 2.3157 +108.3 0.467389 +109.1 0.233694 +113.1 1.784576 +119.2 36.456342 +120.1 2.35819 +121.1 5.396218 +123.1 0.871043 +124.3 0.849798 +125 19.949012 +126.1 84.406204 +133 4.950074 +134.1 41.76758 +135.2 0.254939 +136.9 1.083493 +138 0.318674 +140.1 2.3157 +149.9 0.679839 +151.3 0.701083 +152.1 91.544508 +166.2 0.254939 +167.2 100 + +# SampleName = N6-Methyl-2'-deoxyadenosine +# InChI = InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1 +# InChIKey = DYSDOYRQWBDGQQ-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76534000001038 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110110100011111001110010011000111100001001110011111011101011100111010101111011111111111000000000000000000000000000 +41.2 1.712756 +43.1 5.994648 +45.1 6.90455 +53.3 0.999108 +55.2 0.660125 +57.3 3.53256 +59 0.124888 +69.1 11.596789 +71.1 7.190009 +73.2 18.001784 +75.2 0.303301 +76.8 0.321142 +78.9 0.927743 +81.1 4.299732 +82 2.979483 +83.5 0.089206 +92.1 0.107047 +93 0.231936 +94.2 22.6405 +96.1 6.90455 +98.9 2.301517 +100.8 0.089206 +106.2 4.977698 +108.1 4.353256 +109.1 3.08653 +113.4 0.053524 +117.2 0.713649 +119.2 2.319358 +121.3 1.605709 +122.2 0.285459 +123.2 20.749331 +133.2 6.743979 +135 4.460303 +148.3 3.104371 +149.3 0.428189 +150.3 100 + +# SampleName = 2-METHYL-1,2-DI-3-PYRIDYL-1-PROPANONE +# InChI = InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 +# InChIKey = FJLBFSROUSIWMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000110000000000000100000001100010000000000010000101100011010101000111111000000000000000000000000000 +69.2 0.025058 +79.3 0.022847 +92.1 0.006633 +93.1 0.025058 +99 0.013266 +99.8 0.003685 +105.1 0.013266 +106 0.636764 +107.9 0.016951 +110.1 0.058223 +112.2 0.039798 +115 0.003685 +118.4 0.002948 +120.2 2.107071 +121.3 39.600254 +123.1 0.021373 +128.1 0.004422 +137.1 0.003685 +141.3 0.004422 +146.3 0.003685 +149.1 0.002948 +157.2 0.005159 +159.2 0.005159 +165.2 0.013266 +169 0.002211 +176.9 0.008844 +179.9 0.001474 +182.1 0.004422 +183.1 0.02948 +184.4 0.736996 +192.3 0.004422 +192.7 0.010318 +195.2 0.035376 +198.4 0.008107 +199.5 0.163613 +209.5 0.006633 +212.3 0.024321 +212.6 0.004422 +225 0.004422 +225.9 0.005896 +227.2 100 +228 0.004422 +433.8 0.001474 + +# SampleName = Lumazine +# InChI = InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) +# InChIKey = UYEUUXMDVNYCAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -40.70136799998636 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000010000000000010000000000010110000000010010010110010001100010010001001100011100010000010100111100001000001101011111000000000000000000000000000 +22.6 100 + +# SampleName = a-Lipoamide +# InChI = InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) +# InChIKey = FCCDDURTIIUXBY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.7820999999833 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000010000000000000000000001000000100000000000000000000000100000000001001010000101110001000000010000011100001111000101011011000011100000001001101011100010011000000000000000000000000000 +42.6 2.183406 +46.2 15.283843 +55.3 2.183406 +57.2 9.606987 +59.1 4.803493 +71.4 3.49345 +72.9 3.056769 +74 3.930131 +78.1 17.90393 +80.8 4.803493 +83.2 10.480349 +84.8 2.183406 +87.2 4.366812 +89.1 2.183406 +90.2 4.366812 +91.3 13.100437 +95.1 6.113537 +97 6.550218 +98.2 3.930131 +99 9.170306 +101 36.681223 +101.9 0.873362 +104.9 5.240175 +106.4 2.620087 +111.1 5.676856 +111.4 2.620087 +113.1 7.423581 +115 5.676856 +116 15.720524 +118.1 6.9869 +121 7.423581 +121.3 2.183406 +124 5.240175 +124.9 4.366812 +127 27.947598 +128.7 6.9869 +130.3 1.310044 +135.2 13.973799 +138 3.930131 +139.3 9.606987 +139.9 2.620087 +142 15.283843 +142.9 3.056769 +145.1 5.676856 +146.3 4.366812 +153.2 6.113537 +156.3 9.170306 +157.1 16.593886 +160.8 33.187773 +171.1 25.327511 +174.2 10.043668 +176 1.746725 +189.2 100 +206.3 16.157205 +217.9 1.310044 + +# SampleName = 6-Methylmercaptopurine +# InChI = InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +# InChIKey = UIJIQXGRFSPYQW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -38.593191999979126 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000000000010000110000000001010111010000100001001010010001000000100000001110010000000000010000101000101100001000111101000000000000000000000000000 +62.8 0.117436 +73 0.122229 +74 0.136609 +75.4 0.00719 +76.9 0.03595 +77.4 0.004793 +80.7 0.019173 +98.8 0.045536 +104.8 0.186938 +107.3 0.251648 +118.1 0.045536 +119.4 0.031156 +120.4 0.02157 +124.6 0.01438 +126.2 0.124626 +131 0.040743 +132 0.148592 +134.2 0.148592 +135 0.275614 +149.4 0.186938 +150.2 1.368484 +152.3 0.143799 +167.2 100 + +# SampleName = Loperamide +# InChI = InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +# InChIKey = RDOIQAHITMMDAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.33197600000221 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011000000000111001011000110100110011011100001100110011111001010011100111101111011111111111111000000000000000000000000000 +72 0.114177 +167 0.014272 +193.2 0.080875 +206.3 0.023787 +210.2 2.269267 +221.3 0.052331 +222.6 0.014272 +224.5 0.275928 +238 0.823026 +263.9 0.023787 +266.5 100 +432.7 0.061846 +477.4 0.033302 + +# SampleName = Methionine sulfoximine +# InChI = InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 +# InChIKey = SXTAYKAGBXMACB-DPVSGNNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -64.13924399998905 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001000101100000101000100000001001010101101110000001010000001100111110011101000111000101100100011100101111111110010000000000000000000000000000 +43.4 0.280112 +44.3 1.260504 +45.1 1.027077 +46 1.027077 +56.3 80.532213 +57.2 2.10084 +58.2 0.466853 +59.1 0.280112 +62.9 3.501401 +68.4 0.466853 +72.1 1.40056 +73.8 100 +76.8 0.606909 +80.1 13.118581 +81.2 0.560224 +84.2 34.593838 +85.2 7.983193 +89.2 0.513539 +90.8 2.334267 +92.2 0.233427 +99.8 0.793651 +102 40.943044 +108.7 0.186741 +117.1 0.140056 +118 0.887021 +135.9 0.233427 +181.4 0.326797 + +# SampleName = 6-Methylmercaptopurine +# InChI = InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +# InChIKey = UIJIQXGRFSPYQW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -38.593191999979126 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000000000010000110000000001010111010000100001001010010001000000100000001110010000000000010000101000101100001000111101000000000000000000000000000 +42.2 0.650503 +45 0.827912 +49.1 0.147842 +55 0.709639 +57.2 0.118273 +59.3 0.17741 +65.2 0.857481 +66.6 0.709639 +66.9 4.109994 +68.3 0.147842 +69.2 0.35482 +70.2 0.650503 +70.9 7.037256 +72.1 7.687759 +73.9 0.502661 +77.1 0.532229 +79.1 2.099349 +80.2 2.099349 +81.1 3.282082 +82.3 0.916617 +83.3 3.075103 +83.9 0.798344 +85.9 1.626257 +91.2 0.147842 +91.9 11.472501 +93.2 3.015967 +94.2 4.494382 +96 1.655825 +98 23.832052 +99.1 25.251331 +103.8 0.147842 +106.2 8.01301 +107 9.107037 +108 0.532229 +108.8 0.561798 +110 0.236546 +113.2 1.271437 +119 30.869308 +120.3 6.120639 +121.2 3.13424 +122.8 0.413956 +123.3 0.295683 +125 100 +126.2 35.097575 +133.2 2.513306 +134 17.267889 +137 0.532229 +140 0.916617 +149.8 0.236546 +152.1 65.612064 +166.7 0.591366 +167.1 7.599054 + +# SampleName = 5-(AMINOMETHYL)-3-ISOXAZOLONE +# InChI = InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) +# InChIKey = ZJQHPWUVQPJPQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000010000011000000010111000010110111100101000000010110001001110101100011000011100111000101111011111011011000000000000000000000000000 +30.7 0.273117 +67 2.028872 +68.2 3.433476 +79 0.195084 +82.4 0.468201 +83.4 0.11705 +84.1 0.273117 +86.1 1.365587 +96.1 0.156067 +98 100 +115.1 4.799064 +169.6 0.11705 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.3043999999918 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +51.2 85.714286 +64.9 100 + +# SampleName = Methylene blue +# InChI = InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 +# InChIKey = RBTBFTRPCNLSDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.8709960907113 +# MSLevel = MS2 +# IonizedPrecursorMass = 285 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000100000000000000010000000010000001000110100001000010010001000000100000001110010000000101010001101100111000001010111101000000000000000000000000000 +80.9 0.073706 +98.7 0.073706 +106.4 0.092132 +171.3 0.036853 +196.4 0.497512 +197.2 0.792335 +198.1 0.368528 +199.2 0.534365 +200.3 0.294822 +210.2 0.092132 +211.2 0.128985 +213 0.165837 +221.6 0.128985 +224.2 1.492537 +225.4 3.464161 +226.5 0.902893 +226.9 0.792335 +228.5 0.534365 +234 0.110558 +235.3 0.055279 +236.2 0.644924 +238.3 0.184264 +239.3 3.187765 +240.4 16.196794 +241.3 11.055832 +242.4 0.184264 +252.2 2.579694 +253.3 1.566243 +254.4 2.340151 +266.3 0.128985 +267.2 0.552792 +268.4 100 +269.5 1.787359 +284.5 3.445734 + +# SampleName = S-Adenosylmethionine +# InChI = InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -151.79125609074617 +# MSLevel = MS2 +# IonizedPrecursorMass = 400 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +87.3 7.042254 +102 11.267606 +104.7 3.521127 +135.6 7.746479 +142.2 10.56338 +162.7 3.521127 +170.3 2.816901 +221.5 2.112676 +250.4 100 +264.1 9.859155 +279.1 12.676056 +280.2 10.56338 +298.6 40.140845 +337.8 11.971831 +338.3 7.746479 +399.7 44.366197 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.45375199998443 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +70.7 0.039722 +86.2 0.218471 +103 0.854022 +103.5 0.099305 +109.3 0.079444 +124.9 0.139027 +128.3 0.079444 +133 0.278054 +134.7 0.079444 +141.5 0.079444 +142.9 0.079444 +144 0.119166 +147.9 0.119166 +157.4 0.158888 +159 0.079444 +174.1 18.589871 +183.1 0.258193 +186 0.039722 +191.2 1.032771 +197.3 0.317776 +197.9 0.278054 +201.1 0.695134 +204.2 0.099305 +215.4 0.476663 +216.3 9.314796 +217.2 0.079444 +233.2 100 + +# SampleName = 6-Mercaptopurine +# InChI = InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = GLVAUDGFNGKCSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -22.943127999980106 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000010000010000110000000001010111010000100000001010010001000000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +45.2 91.666667 +46.2 33.333333 +73.9 13.888889 +79.8 8.333333 +91.9 58.333333 +119.4 100 + +# SampleName = N-Methylglutamate +# InChI = InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 +# InChIKey = XLBVNMSMFQMKEY-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.08383199996638 +# MSLevel = MS2 +# IonizedPrecursorMass = 162 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001101010000000010001001100010100011001000011000100110000011100100111111110010000000000000000000000000000 +35.8 0.02129 +54 0.510964 +69.3 0.04258 +75.2 0.095806 +82.9 0.074516 +85.1 0.180967 +88.1 0.04258 +88.8 0.180967 +98.1 2.235469 +99.1 0.255482 +101.7 0.170321 +102.4 0.085161 +105.8 0.04258 +107.9 0.170321 +109.1 0.234192 +111.1 0.212902 +113 0.149031 +116.3 5.695125 +127.2 2.427081 +130.3 0.202257 +130.9 0.234192 +144.2 13.636364 +145.1 17.138599 +162.2 100 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +41.9 0.017395 +43.1 0.018977 +43.8 0.132836 +49.8 0.015814 +55 0.017395 +56 0.618319 +60.3 0.006326 +67.2 0.03479 +67.9 1.570308 +69.3 0.074325 +71.1 0.072743 +73.2 0.030046 +76.2 0.025302 +78.1 0.006326 +79.1 0.018977 +80.1 0.01107 +80.9 0.033209 +81.9 0.094883 +83.3 0.128092 +84.9 0.112278 +89.4 0.01107 +91 100 +93.1 0.009488 +97.1 0.305206 +98.1 0.033209 +99.9 0.028465 +101.3 0.007907 +102.5 0.007907 +103.3 0.022139 +104.7 0.025302 +105.3 0.047441 +106.9 0.129673 +114 0.01107 +115.3 0.023721 +117.1 0.115441 +118 0.077488 +119 0.017395 +120 0.104371 +124 0.015814 +125.2 0.213486 +127.1 0.058511 +127.9 0.346322 +129.2 1.903979 +130.2 0.041116 +131 0.422228 +131.8 0.042697 +140.2 0.015814 +142 0.039534 +143.2 0.259346 +144.1 0.10279 +145.2 0.213486 +157.8 0.023721 +160.3 3.815864 +167 0.006326 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -178.59180399995012 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +112.1 100 +120.2 0.204082 +142 0.510204 +199 0.663265 +203.3 0.408163 +211.8 0.153061 +228.3 71.632653 +239.3 2.091837 +308.5 12.908163 +326.4 0.306122 +329.8 0.459184 +339.8 0.306122 +344.3 0.714286 +393.1 0.102041 +424 0.561224 +455.6 15.510204 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -287.5331320000214 +# MSLevel = MS2 +# IonizedPrecursorMass = 540 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +170.4 0.867993 +242.2 0.180832 +260.6 0.253165 +362.3 0.253165 +378.1 0.542495 +388.6 0.216998 +434.2 0.361664 +523.7 0.253165 +540.6 100 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.45375199998443 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +43.1 0.761697 +86 2.774755 +91.1 0.652884 +92.9 0.217628 +98.3 0.380849 +100.3 0.108814 +101.4 0.163221 +107.4 0.163221 +115.3 0.489663 +117.3 1.523395 +131 3.373232 +141.9 1.79543 +143.3 7.780196 +144.2 1.79543 +146 0.54407 +147.2 0.598477 +151.8 0.217628 +157.9 0.380849 +159.1 20.457018 +159.9 0.272035 +162.1 1.142546 +173.7 2.339499 +174.2 100 +197.9 0.816104 +216.2 1.142546 +233.6 0.217628 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.5 +# NumPeaks = 139 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +43.7 0.539291 +53.2 0.616333 +55.3 1.155624 +56.2 3.775039 +56.5 0.46225 +58.1 2.080123 +60 26.656394 +66.8 0.616333 +68.1 18.104777 +68.9 10.708783 +70.1 5.701079 +70.9 2.003082 +71.9 26.579353 +72.9 5.77812 +73.8 6.394453 +76.1 0.46225 +80.2 6.394453 +80.9 7.70416 +82.1 19.645609 +83.4 4.006163 +84.1 63.020031 +84.9 13.405239 +86.2 13.790447 +86.8 2.542373 +88.1 1.694915 +88.9 0.308166 +90 28.813559 +91.2 0.46225 +92.4 1.92604 +93.1 0.924499 +94.1 3.466872 +95.1 2.003082 +96.2 38.597843 +96.8 10.862866 +97.9 19.876733 +99.1 5.701079 +100 5.392912 +100.8 4.237288 +102 43.528505 +102.8 2.773498 +104.4 0.385208 +105.2 0.385208 +106.2 1.155624 +108 7.781202 +109.1 10.785824 +110.1 27.734977 +111.2 27.812018 +112.1 3.929122 +112.9 1.155624 +114.2 8.782743 +114.8 1.617874 +116.4 9.090909 +118 4.391371 +119.9 0.46225 +121.3 0.924499 +122.4 6.009245 +124 5.701079 +126.2 34.976888 +127 3.312789 +128 12.172573 +130.3 0.616333 +131.9 1.540832 +133.8 0.616333 +134.8 3.929122 +136.3 7.164869 +138.2 2.465331 +138.9 1.386749 +140.3 3.620955 +142.3 5.77812 +144.2 31.664099 +145.1 23.651772 +146.1 6.933744 +146.8 0.770416 +149 0.539291 +149.9 4.853621 +151.3 1.92604 +152.2 4.083205 +153.1 3.543914 +154.2 2.619414 +157.2 1.46379 +158 0.539291 +162.1 31.510015 +163.2 98.921418 +164.1 6.702619 +165.5 0.385208 +166.4 0.539291 +168.2 7.318952 +170.3 1.540832 +172.4 1.001541 +173.1 0.770416 +174.4 0.308166 +175.5 1.46379 +175.8 0.616333 +178.9 0.385208 +180.1 0.693374 +181.2 5.007704 +182 3.775039 +183.1 1.309707 +185.9 2.003082 +187.3 1.617874 +194.5 0.539291 +196.1 0.46225 +198 1.001541 +199.2 24.576271 +200.4 10.5547 +201.6 5.161787 +202.5 0.847458 +204 0.308166 +208.3 0.46225 +211.1 1.540832 +213.2 0.770416 +215.1 0.770416 +216.3 0.924499 +217.4 100 +218.5 6.625578 +219.5 0.385208 +225.3 1.92604 +226.9 0.693374 +229 1.540832 +231.4 0.46225 +235.7 0.693374 +237.3 0.539291 +240.4 0.385208 +253.2 4.468413 +254.1 1.848998 +255.6 1.540832 +271.3 9.090909 +272.7 1.001541 +273.4 0.539291 +277.5 0.693374 +280.6 0.616333 +289.4 5.77812 +295.4 0.924499 +308.6 2.157165 +313.4 1.771957 +326.6 1.540832 +327.2 0.385208 +331.5 0.539291 +344.4 1.386749 + +# SampleName = 6-Mercaptopurine +# InChI = InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = GLVAUDGFNGKCSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -22.943127999980106 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000010000010000110000000001010111010000100000001010010001000000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +44.9 16.875 +58.9 19.375 +62.8 20 +73.2 73.125 +73.9 100 +76.9 13.75 +89.4 19.375 +90.1 48.75 +91.9 2.5 +95.1 2.5 +98.9 3.75 +104.7 3.125 +117.8 13.125 +118.9 7.5 +135.8 30.625 +153.3 82.5 + +# SampleName = ISOPENTYLAMINE +# InChI = InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3 +# InChIKey = BMFVGAAISNGQNM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599999615 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000000000000000100010000001100110100010000000000000001000000001110101011010110000000000000000000000000000000 +15 0.207346 +28.8 0.059242 +41.1 5.479858 +43.1 100 +53.5 0.088863 +55.2 3.13981 +57 0.074052 +70.1 0.35545 +71.1 53.332346 +88.2 19.490521 + +# SampleName = 5-Aminoindole +# InChI = InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2 +# InChIKey = ZCBIFHNDZBSCEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000011000000000001000010001000000000000000110010000010101010000101000101100001010011101000000000000000000000000000 +62.9 46.875 +70.4 28.125 +72.3 18.75 +77.1 12.5 +89.1 100 +90.5 25 + +# SampleName = Arginine ethyl ester +# InChI = InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12) +# InChIKey = AKGWUHIOEVNNPC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100010000100010100101101000110011001010010000001000100001100101111111110010000000000000000000000000000 +55.1 0.480059 +60.3 7.791728 +62.9 0.369276 +67.8 0.369276 +68.8 0.923191 +70 100 +71.2 0.369276 +72.8 0.480059 +81.2 0.295421 +83.8 0.221566 +84.6 0.221566 +87.3 0.221566 +91 0.664697 +95 0.553914 +97.2 0.406204 +97.8 1.661743 +99 1.070901 +100 0.073855 +111.9 1.514032 +113.8 0.184638 +115.9 0.221566 +143.4 0.553914 +157.3 0.258493 +174.5 0.258493 +202.9 0.110783 + +# SampleName = IMIDAZOLE +# InChI = InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) +# InChIKey = RAXXELZNTBOGNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000000000000000000000001110000000000000010000101000101100001000011001000000000000000000000000000 +40.1 15.555556 +42.2 44.444444 +67.2 20 +68.8 100 +71.1 6.666667 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 22.182820000011816 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +39.3 1.169591 +56.9 1.461988 +63.2 2.339181 +69.2 3.216374 +72.9 4.385965 +80.9 1.461988 +91.7 1.169591 +94 28.362573 +105.9 2.046784 +106.9 6.432749 +108 8.479532 +117 0.877193 +118.1 28.070175 +120.3 9.94152 +122.3 1.461988 +134.3 21.052632 +135 100 +135.8 2.631579 +143.1 2.339181 +146.1 4.678363 +149.7 1.169591 +163.2 3.80117 +164.4 11.111111 +174.1 1.169591 +245 6.140351 +249.4 22.222222 +262.1 18.128655 +273.1 1.754386 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.5 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +80.3 0.030048 +84.1 0.126202 +89.1 0.048077 +90.1 0.240385 +95.9 0.16226 +97 0.072115 +98 0.030048 +99 0.048077 +113.8 0.036058 +115.9 0.102163 +126.2 0.324519 +126.6 0.024038 +144.2 0.979567 +145.1 0.138221 +150 0.036058 +161 0.222356 +162.2 11.766827 +163.2 6.340144 +164.2 0.180288 +168.3 0.030048 +180.1 0.655048 +180.8 0.054087 +181.5 0.066106 +182.4 0.012019 +190.1 0.570913 +191.7 0.042067 +199.3 0.300481 +200.2 0.174279 +201.4 0.186298 +211.1 0.144231 +216.2 0.042067 +217.2 6.021635 +218.2 0.558894 +234.9 0.030048 +235.7 0.060096 +237.4 0.030048 +239.3 0.276442 +253.2 0.228365 +254.3 0.16226 +262.6 3.28125 +271 100 +271.6 5.46875 +280.1 0.054087 +289.6 0.096154 +313.3 0.030048 +323.3 0.084135 +324 0.024038 +326.7 0.138221 +331.1 0.042067 +344.4 0.967548 +345.1 0.090144 +361.3 0.661058 +362.4 3.347356 +363.7 0.264423 +378.4 4.717548 +379.5 8.719952 +380.6 0.811298 +396.5 0.072115 + +# SampleName = 1-Methylnicotinamide +# InChI = InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 +# InChIKey = LDHMAVIPBRSVRG-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -78.21532809072096 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000100000000000000010000000001001010000100000011000110000000000010100001010110001000010000010100101000101100001110111111000000000000000000000000000 +40.9 0.097317 +41.7 0.05561 +42.1 0.222438 +43.8 0.166829 +50.9 0.048658 +53.2 1.480606 +54.3 0.17378 +55.9 0.041707 +59.8 0.027805 +65.1 2.912554 +66 0.250243 +67.1 5.852913 +68.1 0.569999 +70.1 0.05561 +76.9 1.974142 +77.9 26.032254 +79 3.009871 +80.2 3.788405 +82.1 0.333658 +84.9 0.05561 +90.9 0.11817 +91.9 44.480745 +93.2 8.772418 +94.1 100 +94.8 0.139024 +96.1 3.850966 +102.9 0.062561 +105.1 0.027805 +106.1 1.911581 +106.9 0.132073 +108.2 3.246212 +109.2 0.966217 +110.1 7.020715 +112.1 0.048658 +117.5 0.027805 +119 1.730849 +120.1 0.938412 +135.3 0.076463 +137.1 40.796608 +138 0.257194 + +# SampleName = 6-Mercaptopurine +# InChI = InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = GLVAUDGFNGKCSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -22.943127999980106 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000010000010000110000000001010111010000100000001010010001000000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +44.8 100 +64.8 47.058824 +77.7 23.529412 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.77528799999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 108 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +40.8 0.910364 +44.8 1.190476 +52.9 0.280112 +55.2 7.002801 +58.2 0.280112 +65.2 0.280112 +66 4.481793 +73.1 0.560224 +76.9 0.910364 +91.7 2.030812 +93.1 100 +108 2.10084 + +# SampleName = Isonicotinamide +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) +# InChIKey = VFQXVTODMYMSMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000001000000010000010000000000010000001000110000000000000010000101000101100101010011111000000000000000000000000000 +26.9 0.621118 +41.8 0.776398 +44.2 1.397516 +50.9 13.975155 +51.9 10.869565 +53.1 65.372671 +68 2.173913 +77.4 1.086957 +77.9 58.385093 +79.2 41.459627 +80 100 +95.1 4.658385 +96.1 5.279503 +123.5 0.776398 + +# SampleName = N1-Acetylspermine +# InChI = InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) +# InChIKey = GUNURVWAJRRUAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -233.58751599997163 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +58.3 2.497908 +67.1 0.029879 +68.1 0.083662 +69.3 0.3466 +70 0.233058 +71 0.095614 +72.1 9.555396 +74.3 0.053783 +80.2 0.131469 +81.2 0.089638 +82.1 0.233058 +83.1 0.10159 +84.4 14.276324 +86.2 0.191227 +91.9 0.131469 +92.9 0.053783 +94.9 0.047807 +96.2 0.089638 +98.1 0.1733 +99.1 0.866499 +100.1 99.318752 +101.9 0.095614 +105.8 0.215131 +106.4 0.065734 +107.4 0.041831 +108.1 0.059759 +108.8 0.394407 +109.9 0.609537 +111.4 0.035855 +112.3 100 +114.1 0.167324 +117.3 0.077686 +118.5 0.209155 +120.4 0.400382 +121.2 3.740887 +122.4 0.1733 +123.8 0.035855 +124.9 0.041831 +127.2 0.794789 +129.1 26.245966 +130.2 0.119517 +142.1 0.155372 +145.3 0.017928 +146.5 0.017928 +149.2 0.029879 +153 0.07171 +154 0.089638 +160.4 0.185252 +163.3 0.179276 +171.4 8.605235 +173.1 0.059759 +184.3 0.035855 +227 0.806741 +228.6 0.041831 +245.6 0.113541 +254.7 0.107565 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.5 +# NumPeaks = 138 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +60 1.674078 +68.1 1.229401 +68.9 0.653937 +70 0.627779 +71 0.496992 +72.2 2.537274 +72.9 0.392362 +74.1 0.366205 +79.9 0.837039 +81 0.575464 +82.1 3.295841 +83.3 0.366205 +84.1 12.712529 +85 2.301857 +86 1.281716 +87 0.418519 +88.1 0.470834 +88.9 0.20926 +90 13.052577 +91.9 0.156945 +94 0.261575 +96 9.599791 +97 3.165054 +97.7 3.871305 +98.7 1.177086 +99.9 0.680094 +100.2 0.392362 +100.8 0.967826 +101.9 8.47502 +105.7 0.10463 +107.9 1.621763 +109.1 1.464818 +110 2.537274 +111 3.191211 +112.2 0.470834 +114.1 1.909495 +114.4 0.627779 +115.7 0.130787 +116.2 3.008109 +117.1 0.261575 +118.3 1.490976 +118.5 0.078472 +119.7 0.130787 +121.8 0.287732 +124.3 0.340047 +126.1 10.724562 +126.8 1.281716 +128.1 2.929636 +131.9 0.392362 +132.7 0.078472 +133.3 0.130787 +134.9 0.20926 +136.2 0.392362 +137.7 0.183102 +140.8 0.235417 +141.8 0.653937 +144.1 22.783155 +144.9 6.173162 +146.1 1.360188 +150 0.706252 +150.3 0.235417 +150.9 0.287732 +153.3 0.627779 +153.9 0.10463 +156.1 0.235417 +162.1 58.200366 +163.3 65.942977 +164.1 3.949778 +168 1.150929 +169.1 0.444677 +171.8 1.412503 +172.7 0.366205 +175.1 0.340047 +180.4 3.191211 +181.2 2.720377 +182 2.406487 +183.4 0.235417 +184.1 0.156945 +187 0.627779 +187.6 0.10463 +190.1 2.458802 +195 0.10463 +197.5 0.235417 +199.4 11.953963 +200.3 6.277792 +201.4 3.112739 +202.3 0.235417 +211.3 0.366205 +213.3 0.392362 +216.5 0.130787 +217.3 100 +218.3 6.356265 +219.2 0.183102 +225.3 0.470834 +226.8 0.261575 +229 0.366205 +230.1 0.20926 +235.5 0.287732 +236.8 0.183102 +239.1 0.444677 +241.9 0.261575 +243.2 0.601622 +253.2 1.255558 +254.4 0.496992 +255.2 0.758567 +256.5 0.130787 +259.5 0.31389 +262.6 1.255558 +265 0.130787 +267.7 0.052315 +270.7 0.627779 +271.2 8.788909 +272.5 0.732409 +273.6 0.627779 +277.4 0.470834 +280.4 0.20926 +283.5 0.130787 +285.8 0.078472 +289.5 4.812974 +290.6 0.758567 +295.5 1.098614 +307.8 0.130787 +308.7 1.464818 +309.5 0.235417 +312.4 0.340047 +313.6 1.464818 +326.7 2.589589 +327.7 0.287732 +331.5 0.20926 +343.3 0.496992 +344.5 11.300026 +345.4 1.621763 +361.5 1.517133 +362.6 13.209521 +363.6 0.889354 +378.5 1.490976 +379.5 2.641904 +380.6 0.10463 + +# SampleName = b-Imidazolelactate +# InChI = InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m1/s1 +# InChIKey = ACZFBYCNAVEFLC-RXMQYKEDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.76811599999132 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000001001010100010000001000001100000010000001100000001111001000011000010100101010101110111101011011000000000000000000000000000 +62.8 4.352499 +68.8 0.806018 +69.3 0.268673 +76.1 0.429876 +76.9 1.558302 +79.8 0.322407 +80.9 1.235895 +81.9 2.041913 +83.1 6.501881 +84.3 0.268673 +94.7 0.644815 +96.1 0.322407 +97.3 0.322407 +98.4 0.322407 +111.2 100 +120.7 0.322407 +122.3 1.343364 +140.1 3.54648 +157.2 27.458356 + +# SampleName = Ismelin +# InChI = InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) +# InChIKey = ACGDKVXYNVEAGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -191.7227039999716 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100101110001100000000110010100001100000110110000011010000011000100001101101011010010001000000000000000000000000000 +43.6 0.063735 +58.6 0.106225 +69.1 0.573614 +72 0.488634 +74.1 0.531124 +80.9 0.106225 +83 0.04249 +86.2 72.105375 +96.8 0.148715 +99 6.161037 +100.3 0.297429 +100.6 0.12747 +103 0.467389 +111.4 0.297429 +114.2 0.382409 +116.9 0.892288 +121.2 0.16996 +123.1 3.335458 +124.1 0.106225 +131 0.361164 +131.3 0.12747 +134.9 0.106225 +136.9 0.08498 +140.3 100 +149.2 0.16996 +156.2 0.276184 +157.5 1.019758 +182.4 1.147228 +184.2 0.106225 +197.2 0.08498 +199.4 82.302953 + +# SampleName = N1-Acetylspermine +# InChI = InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) +# InChIKey = GUNURVWAJRRUAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -233.58751599997163 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +42.3 0.069549 +55.1 0.220239 +56.9 0.046366 +58.3 10.200533 +68.8 0.683899 +70.2 1.982149 +70.9 0.139098 +72.1 37.33627 +79 0.312971 +80.1 0.324562 +81.3 0.162281 +82.2 0.591167 +82.8 0.220239 +84.2 77.384954 +86.3 0.278196 +92.1 0.185464 +93.2 0.220239 +94.2 0.081141 +96.1 0.115915 +97.8 0.266605 +98.2 0.591167 +99.5 1.124377 +100 88.44326 +105.3 0.046366 +106 2.283528 +108 0.057958 +108.9 0.324562 +110.4 1.089602 +111.6 0.301379 +112.3 100 +114.5 0.115915 +118.2 0.127507 +120.2 2.156022 +121.2 3.720876 +122.2 0.115915 +124 0.185464 +127.1 0.312971 +129.1 3.361539 +130.4 0.069549 +130.9 0.034775 +142 0.092732 +163.5 0.139098 +171.3 0.208647 +173.5 0.162281 +184 0.034775 + +# SampleName = Isonicotinate hydrazide +# InChI = InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +# InChIKey = QRXWMOHMRWLFEY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.1878439999839 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010011000000000000001000000010110010000000000010000001000110100000010000010000101000101100101010011111000000000000000000000000000 +38.8 0.015353 +42.8 0.038382 +45.2 0.115145 +58 0.138175 +59 1.051662 +60.1 3.085899 +60.9 0.16888 +62.8 0.038382 +64 0.046058 +66 0.4222 +66.8 0.046058 +68.2 0.053735 +69.7 0.307055 +71 0.030705 +74.1 0.75996 +77.4 0.08444 +77.8 2.095648 +79 2.993782 +80.1 0.184233 +84.4 0.069087 +88.1 1.059338 +88.9 0.360789 +91.3 0.030705 +93 3.807477 +93.9 0.138175 +95.3 0.061411 +103.1 0.284025 +105.2 0.076764 +106.1 1.496891 +107.2 0.913487 +108.1 0.092116 +109.4 1.166807 +110.2 0.345436 +119 0.376142 +121 100 +137.1 0.122822 +138.2 17.824518 + +# SampleName = N-Acetylputrescine +# InChI = InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) +# InChIKey = KLZGKIDSEJWEDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110000000100010001011100011110010001001010000001100100001100101011110110010000000000000000000000000000 +30.3 0.082515 +40.6 0.05501 +43.1 0.310413 +55.3 0.868369 +57.4 0.007859 +60.1 1.791749 +67.9 0.282908 +69.1 0.070727 +71.5 1.257367 +72 100 +73.7 0.113949 +77.4 0.027505 +79 0.05501 +81 0.117878 +86 0.066798 +89.2 0.212181 +89.8 0.027505 +96 0.133595 +96.8 0.047151 +98.8 0.023576 +100.3 0.019646 +113 0.027505 +114.2 83.332024 +131.2 4.946955 +136.3 0.015717 +297.3 0.015717 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -245.33397199996898 +# MSLevel = MS2 +# IonizedPrecursorMass = 485 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +162.9 10.769231 +176.2 100 +177.8 1.538462 +231.2 3.461538 +239 1.153846 +255.5 9.615385 +256.5 7.307692 +324.7 19.230769 +348.5 3.076923 +360.9 1.538462 +362.2 4.230769 +366.3 3.076923 +485.6 41.923077 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.80368799998541 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +40.9 0.1016 +55.2 0.355601 +56.2 2.400305 +59.8 0.0762 +65.1 0.0508 +67.1 3.175006 +69.1 0.914402 +72 0.0889 +73.9 0.546101 +82.2 0.330201 +82.9 0.0762 +84.3 100 +85.2 0.596901 +87.3 0.0762 +88.5 0.1143 +93.8 0.1905 +95.2 0.2159 +96.6 0.0762 +112.3 0.2159 +113 0.1143 +130.2 0.660401 +146.9 0.1778 + +# SampleName = N-Methylglutamate +# InChI = InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 +# InChIKey = XLBVNMSMFQMKEY-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.08383199996638 +# MSLevel = MS2 +# IonizedPrecursorMass = 162 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001101010000000010001001100010100011001000011000100110000011100100111111110010000000000000000000000000000 +41.1 4.825462 +42.2 5.338809 +43.3 0.821355 +55 1.74538 +57.2 2.464066 +58 0.924025 +66.6 0.513347 +67.3 1.232033 +68 4.928131 +69.2 3.38809 +70 100 +71.1 6.160164 +73.1 0.616016 +80.3 2.156057 +81 1.848049 +83.2 0.718686 +85.1 5.646817 +91.7 1.026694 +97.9 75.975359 +99.1 17.24846 +100.1 2.258727 +112.4 3.798768 +113.2 18.377823 +114 0.513347 +115.6 0.308008 +125.9 1.232033 +143.8 2.053388 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -287.5331320000214 +# MSLevel = MS2 +# IonizedPrecursorMass = 540 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +96.2 1.591512 +110.2 0.928382 +111 1.193634 +128 1.98939 +135.3 0.530504 +161.9 2.65252 +163.4 14.986737 +169.4 2.122016 +170.2 2.254642 +170.6 0.928382 +175.4 0.795756 +180.1 6.100796 +181.4 3.183024 +182.2 2.917772 +187.1 1.061008 +193.1 0.66313 +199.4 23.872679 +199.8 2.254642 +201.3 2.254642 +205.1 0.530504 +217.4 100 +230.1 1.856764 +243.2 1.458886 +244.9 0.66313 +254.5 0.795756 +257 0.795756 +271.4 18.965517 +282.7 0.397878 +308.4 2.254642 +312.6 2.254642 +312.9 2.387268 +323.7 1.32626 +325.8 1.32626 +326.5 4.907162 +330.6 1.856764 +343.3 5.702918 +344.5 25.994695 +360.4 0.928382 +361.5 13.262599 +362.4 8.488064 +378.6 75.596817 +523.5 7.161804 +540.6 10.344828 + +# SampleName = 1-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) +# InChIKey = SATCOUWSAZBIJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.4212240000054 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001011110010100000001001010010001000000100000011110000000010101010000101000101100001010111101000000000000000000000000000 +50.1 0.431972 +59 0.020799 +63.9 0.065596 +68 0.028798 +72.8 0.516767 +76.2 0.023998 +77.3 0.009599 +78 0.105593 +82.2 0.065596 +87.2 0.039997 +89.7 0.017599 +90.6 0.0048 +93.2 0.0064 +96.8 0.017599 +97 0.025598 +100.2 0.015999 +101 0.47517 +104.1 0.012799 +105.2 0.0048 +109.4 0.035198 +115.3 0.30718 +117.9 0.079995 +123.2 0.012799 +131.9 0.46237 +132.9 1.590298 +149.3 0.023998 +150.1 100 + +# SampleName = N8-Acetylspermidine +# InChI = InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13) +# InChIKey = FONIWJIDLJEJTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.73829199997704 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +50.8 0.020656 +57.4 0.018361 +58.2 2.749598 +60 0.016066 +67.4 0.016066 +69 0.073445 +70 0.130824 +70.8 0.022952 +72.1 8.531099 +75.1 1.016755 +79.1 0.016066 +81.1 0.061969 +83.1 0.080331 +84.3 2.205646 +85 0.018361 +86 0.050493 +86.8 0.087216 +89.3 0.034427 +93.1 0.07574 +94.9 0.036723 +96.8 0.07115 +98 0.045903 +98.9 0.472802 +100 2.648611 +100.9 0.036723 +105.2 0.022952 +105.7 0.018361 +107.2 0.036723 +108.9 0.036723 +110 0.016066 +111.4 0.098692 +112.2 14.3126 +114 55.070002 +115.3 0.009181 +117 0.51641 +125.1 0.1423 +128.1 0.013771 +129 1.893505 +130.2 0.51182 +131.2 10.716089 +135 0.098692 +143.1 2.91944 +146.2 0.21345 +151.9 0.006885 +153.1 0.185908 +154.1 0.022952 +155.9 0.027542 +157.1 0.135414 +170.4 2.242369 +171.3 85.148038 +173.2 0.048198 +186.4 0.018361 +188.3 100 +189.4 0.020656 + +# SampleName = N-Methylglutamate +# InChI = InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 +# InChIKey = XLBVNMSMFQMKEY-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.08383199996638 +# MSLevel = MS2 +# IonizedPrecursorMass = 162 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001101010000000010001001100010100011001000011000100110000011100100111111110010000000000000000000000000000 +36.2 0.227618 +43.2 0.177036 +45.8 0.101163 +57.3 0.252908 +66.8 0.30349 +68.3 0.151745 +69.3 0.227618 +70 1.846232 +71.1 1.239251 +80.8 0.708144 +82.9 0.328781 +85 3.995953 +86.6 0.126454 +89 0.531108 +90.8 0.151745 +92.9 0.227618 +98.1 100 +99.1 4.274153 +99.7 0.202327 +101.8 0.278199 +109.1 1.79565 +113 0.859889 +116.3 47.420334 +117.3 0.278199 +126.2 0.784016 +127.2 4.425898 +131.2 1.087506 +144.1 27.440567 +145.2 13.404148 +162 11.886697 + +# SampleName = 1-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) +# InChIKey = SATCOUWSAZBIJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.4212240000054 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001011110010100000001001010010001000000100000011110000000010101010000101000101100001010111101000000000000000000000000000 +32.2 0.199203 +42.2 0.38734 +45.3 0.442674 +54.9 0.896414 +57.1 0.973882 +59 0.221337 +67.1 0.575476 +68.1 0.088535 +69 0.531208 +72.1 0.486941 +73.2 1.328021 +76.7 0.044267 +78.9 0.741479 +81 1.073484 +82.1 6.673307 +82.9 0.121735 +87 0.088535 +90.1 0.232404 +92 2.810978 +92.9 0.232404 +94 9.307216 +95.9 2.158035 +105.5 0.154936 +106 4.935812 +106.8 0.431607 +108.1 5.599823 +109.2 34.18548 +118.2 0.077468 +119.1 14.110226 +121.2 0.918548 +123.4 4.625941 +133.1 19.17884 +134.2 1.294821 +135 6.629039 +137.3 0.586543 +148.2 0.996016 +149.2 0.365206 +150.2 100 + +# SampleName = L-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 +# InChIKey = JDHILDINMRGULE-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +38.8 0.114286 +41.3 1.219048 +42.1 2.247619 +44 0.266667 +54 5.714286 +55.3 4.609524 +56.2 1.790476 +64.9 0.571429 +67.2 3.314286 +68 36.304762 +69.1 0.87619 +69.9 0.952381 +77 0.838095 +78.9 0.380952 +80.1 1.180952 +81.2 16.342857 +82.1 1.180952 +82.9 3.809524 +91.2 0.342857 +93.1 0.495238 +95.1 100 +96 26.438095 +97.3 3.314286 +107.3 1.142857 +109.2 1.257143 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +43.3 4.166667 +54.9 6.547619 +57.1 16.071429 +60.2 17.857143 +69.1 16.071429 +71.3 5.952381 +72.1 10.119048 +73.3 6.547619 +78.8 4.166667 +81.2 9.52381 +82 4.761905 +83.1 18.452381 +84.9 5.357143 +86.2 54.166667 +86.8 100 +88.1 15.47619 +88.9 4.761905 +91.5 6.547619 +95.4 3.571429 +100.3 5.952381 +101.2 6.547619 +104.2 15.47619 +105.1 8.333333 +106.1 5.952381 +107.3 5.357143 +111.3 15.47619 +116.3 4.761905 +120.2 2.97619 +124.6 6.547619 +127.9 13.095238 +128.8 5.952381 +129.2 3.571429 +132.2 1.785714 +133 5.357143 +142.9 5.952381 +145.1 4.761905 +146.1 69.642857 +160.4 20.833333 +161.3 26.785714 +162.9 1.785714 +171.3 8.928571 +174.5 2.380952 +189.7 15.47619 +206.6 7.142857 + +# SampleName = Nw-Methyltryptamine +# InChI = InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 +# InChIKey = NCIKQJBVUNUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000110010001101001000110011000001100110100110010000010000011000101001101101011010111101000000000000000000000000000 +44.1 3.20193 +53.7 0.005442 +58.2 0.011792 +60.9 0.010885 +69.1 0.064401 +70 0.006349 +73.8 0.039004 +75.1 0.024491 +76.4 0.004535 +80.7 0.004535 +83 0.008164 +83.9 0.01542 +85.8 0.004535 +88.2 0.019955 +91.2 0.017234 +93.8 0.006349 +94.7 0.007256 +96.2 0.005442 +97 0.002721 +98.4 0.009071 +102.1 0.026305 +102.9 0.010885 +105.2 0.016327 +107.1 0.03084 +112.4 0.007256 +115.1 0.137873 +117.3 0.942438 +118 0.975999 +121.3 0.007256 +123.2 0.055331 +124.9 0.004535 +127 0.170528 +128 0.053517 +130.2 0.062587 +132.1 23.170909 +139.9 0.012699 +141 0.0771 +142.1 0.025398 +143.1 0.405457 +144.2 100 +144.7 0.111569 +145.5 0.006349 +150.1 0.005442 +157 0.020862 +158.4 0.21316 +175.2 1.296192 + +# SampleName = Ismelin +# InChI = InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) +# InChIKey = ACGDKVXYNVEAGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -191.7227039999716 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100101110001100000000110010100001100000110110000011010000011000100001101101011010010001000000000000000000000000000 +72.9 0.033981 +74.2 0.019417 +77.7 0.014563 +86 0.548544 +90.7 0.048544 +97.3 0.014563 +98.6 0.024272 +102.4 0.019417 +105 0.019417 +106.6 0.029126 +109.2 0.024272 +111.3 0.194175 +114.9 0.024272 +116.9 0.082524 +120.6 0.019417 +123.2 1.174757 +130.9 0.665049 +134.7 0.145631 +137.2 0.048544 +140.1 1.383495 +145 0.063107 +149.1 0.441748 +153.2 0.033981 +163.2 0.723301 +166.9 0.150485 +181.1 0.286408 +182.4 0.34466 +199.4 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.12522399998488 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +60.2 0.012205 +64 0.005424 +68.8 0.028478 +70 0.0556 +76 0.033902 +76.4 0.004068 +79.7 0.027122 +80.9 0.047463 +95.1 0.029834 +97.3 0.005424 +100.2 0.008137 +102.6 0.032546 +108.6 0.02441 +112.1 0.066449 +113.3 0.766195 +129.2 0.047463 +130.1 100 +146.4 0.005424 + +# SampleName = L-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 +# InChIKey = JDHILDINMRGULE-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +78.1 0.273663 +79.7 0.020085 +83.4 0.035149 +84.6 0.007532 +91.1 0.027617 +93.2 0.017575 +95.1 0.070299 +96.2 0.399197 +97.2 0.085363 +107.3 0.057745 +108.8 0.868692 +110 0.017575 +110.8 0.012553 +121.2 0.517198 +124.2 0.017575 +125.2 0.067788 +126.2 0.67537 +134.9 0.085363 +138 0.456942 +153.2 1.988451 +155.8 0.005021 +170.1 100 + +# SampleName = 1-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) +# InChIKey = SATCOUWSAZBIJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.4212240000054 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001011110010100000001001010010001000000100000011110000000010101010000101000101100001010111101000000000000000000000000000 +32 1.948052 +41.1 0.454545 +42.2 10 +42.8 0.779221 +44.9 2.012987 +51.7 0.38961 +54.2 1.623377 +55.1 28.506494 +57.2 4.61039 +59 0.779221 +61.4 0.25974 +65.1 3.181818 +65.9 0.909091 +66.9 16.038961 +68.3 0.909091 +68.9 3.116883 +72.1 0.454545 +72.8 0.519481 +76.8 1.428571 +79.1 14.74026 +79.8 1.038961 +81 9.415584 +82.2 56.103896 +91.9 48.831169 +93.1 4.545455 +94 28.441558 +96.1 6.558442 +96.4 1.753247 +105.1 0.519481 +106.2 32.922078 +106.9 3.701299 +108.1 42.337662 +109.3 100 +119.3 67.662338 +120.9 1.753247 +121.4 0.649351 +123.2 8.506494 +124.4 0.714286 +131.9 0.38961 +133.2 25.974026 +133.9 2.077922 +135.2 20.064935 +137.1 0.909091 +148.1 1.623377 +150.2 44.415584 +151.1 0.38961 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +30.1 0.109401 +41.2 0.065641 +42.8 0.452192 +44.1 1.072132 +55.2 0.452192 +57.5 0.080228 +59.1 0.423018 +66.6 0.02188 +69.2 1.531617 +71.1 0.109401 +72.2 0.065641 +72.9 0.357377 +74.1 0.094814 +78.8 0.04376 +83.3 0.27715 +86.2 100 +88.3 0.072934 +95.3 0.02188 +97 1.006491 +99.9 0.204216 +114 0.072934 +115.1 6.717234 +132 1.064838 + +# SampleName = L-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 +# InChIKey = JDHILDINMRGULE-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +40.7 0.627578 +42.1 0.753093 +43.3 0.125516 +44.1 0.197239 +54.1 1.452394 +55.2 3.299265 +56.2 1.918594 +58.8 0.053792 +65.3 0.44827 +65.8 0.286893 +67.3 3.281334 +67.9 18.701811 +69.3 0.771024 +69.9 1.201363 +71.8 0.125516 +74.2 0.089654 +77.3 0.304823 +78.8 0.286893 +79.8 0.986193 +81 11.439842 +82.4 2.008248 +83.2 6.526807 +91.1 0.286893 +91.8 0.197239 +93 0.842747 +95 100 +96 91.375291 +97 9.413663 +105.1 0.053792 +107 2.079971 +109.2 10.25641 +111.3 0.125516 +112.1 0.035862 +124.1 0.286893 +124.9 1.559978 +135.2 0.251031 +141.1 0.179308 + +# SampleName = D-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1 +# InChIKey = JDHILDINMRGULE-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +68 0.302238 +80.7 0.089855 +81.4 0.089855 +82.1 0.098023 +83.3 2.270871 +91.8 0.073517 +92.9 0.171541 +93.8 0.032674 +94.9 0.179709 +95.9 2.181016 +97.1 2.417906 +106.9 0.179709 +109.3 19.841529 +124.2 100 +125.2 1.28247 +126 0.269564 +135.3 0.130698 +152.3 0.490116 +153.1 0.588139 +170.1 18.90214 + +# SampleName = 9-Amino-1,2,3,4-tetrahydroacridine +# InChI = InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) +# InChIKey = YLJREFDVOIBQDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010010000000000000000000001101010000000001100000011010011000001100000110110000011010101010000101101101100011010011101000000000000000000000000000 +39 0.018208 +55 0.004902 +69.2 0.016807 +71.7 0.004902 +74 0.007003 +77 0.009804 +77.7 0.004902 +80.3 0.006303 +82.3 0.007703 +83.3 0.004902 +90.8 0.002801 +99 0.004202 +100.1 0.002101 +105.8 0.007703 +116.4 0.007703 +117.1 0.009104 +118.2 0.014006 +119.2 0.002801 +120.7 0.004202 +123 0.052522 +127.1 0.004902 +128 0.004202 +128.9 0.007703 +130 0.038516 +130.9 0.010504 +140.1 0.009804 +142.2 0.014006 +142.9 0.029412 +144.3 0.335439 +154.1 0.011905 +154.7 0.004902 +156.1 0.032914 +157.2 0.278715 +158.1 0.429278 +165.3 0.007003 +167.2 0.060225 +168.5 0.007003 +169.1 0.020308 +170.1 0.044819 +171.2 4.967156 +172.2 0.037115 +175.3 0.004902 +180.2 0.030813 +181.2 0.015406 +182.3 0.249303 +183.1 0.348044 +184.2 0.065827 +195.4 0.064427 +196.2 0.012605 +197.3 1.205199 +198.5 0.255606 +199.4 100 +200.1 0.036415 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +60.3 0.459137 +68.9 0.550964 +71.8 1.010101 +84.3 4.775023 +86.1 0.367309 +99.1 0.734619 +102.2 0.734619 +104.7 0.734619 +114.8 1.285583 +115.1 3.856749 +124.5 0.459137 +141.1 0.550964 +144.2 4.040404 +159 1.836547 +162 5.509642 +163.3 15.977961 +181.4 0.183655 +183.2 1.010101 +187 0.642792 +201.3 2.112029 +205.4 2.203857 +226.2 100 +243.2 40.955005 +324.8 0.734619 + +# SampleName = Mannosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-CBPJZXOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +41.1 12.162162 +43.4 11.148649 +43.7 8.445946 +44.9 100 +46 40.540541 +55.2 11.824324 +56.1 6.081081 +57.2 34.797297 +59.1 5.405405 +67 3.378378 +67.5 2.364865 +68.1 1.689189 +69 5.405405 +70.2 1.689189 +72 12.837838 +72.8 1.351351 +80.3 17.567568 +81.4 2.027027 +84 12.162162 +91.2 4.054054 +96 1.689189 +97.3 2.702703 +102.9 0.675676 +106.7 1.351351 +113.3 1.351351 +115.4 2.702703 +117.3 2.027027 +120.1 4.054054 +147.1 1.013514 + +# SampleName = Mannosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-CBPJZXOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +41.1 15.384615 +44.3 14.423077 +45 100 +46 25.961538 +55.1 6.730769 +57.1 18.269231 +69.8 9.615385 +71.9 12.5 +78.2 6.730769 +80.3 36.538462 +90.9 8.653846 +94.5 6.730769 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.45375199998443 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +85.8 0.688417 +86.4 0.179587 +87.6 0.059862 +96.9 0.119725 +103.2 0.748279 +109.6 0.239449 +116.1 0.329243 +118.1 0.149656 +124.7 0.149656 +127.2 0.209518 +128.2 0.538761 +128.9 0.119725 +131.8 0.059862 +143.3 0.50883 +147.8 0.119725 +156.6 0.119725 +159.1 1.077522 +159.9 0.089793 +162 0.329243 +174.2 100 +191.2 0.688417 +198 0.50883 +215 0.568692 +216.3 8.081413 +233 2.424424 + +# SampleName = Agmatine +# InChI = InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) +# InChIKey = QYPPJABKJHAVHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.12244799997552 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110010000001010000001000100001100101011010010000000000000000000000000000000 +30 13.426854 +43.2 33.667335 +44.2 13.827655 +55.1 47.695391 +56.8 0.601202 +60.1 20.440882 +68.2 1.002004 +72 100 +76.8 1.603206 +79.5 1.803607 +83.5 0.601202 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -287.5331320000214 +# MSLevel = MS2 +# IonizedPrecursorMass = 540 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +68.9 1.838235 +72.1 7.352941 +74 5.514706 +81.2 2.941176 +82.3 1.838235 +84 7.352941 +86.3 6.25 +88.9 1.838235 +89.5 6.25 +94.2 2.573529 +96.2 26.102941 +97.7 2.941176 +102 5.882353 +108.2 2.941176 +110.3 14.705882 +111.1 10.294118 +112.9 1.838235 +114.2 3.676471 +120.2 0.735294 +126.1 11.397059 +135.2 5.882353 +135.9 3.308824 +141.9 2.941176 +144.2 8.823529 +149.9 2.941176 +152 4.411765 +162.2 20.955882 +163.3 25.367647 +170 6.25 +180 3.308824 +180.5 2.941176 +182 4.779412 +182.4 1.102941 +199.4 29.779412 +200.5 4.044118 +201.2 8.823529 +217.4 100 +225 1.838235 +229 2.573529 +271.4 9.191176 +289.7 4.779412 +326.7 4.779412 + +# SampleName = 6-Mercaptopurine +# InChI = InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = GLVAUDGFNGKCSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -22.943127999980106 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000010000010000110000000001010111010000100000001010010001000000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +45 63.768116 +46.2 28.985507 +59 23.188406 +60 17.391304 +62.8 7.246377 +72.9 15.942029 +73.3 40.57971 +90.8 10.144928 +91.7 10.144928 +119.1 100 +125.8 20.289855 +135.8 30.434783 +153.3 39.130435 + +# SampleName = 5-Methoxytryptamine +# InChI = InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = JTEJPPKMYBDEMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 191 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001101001000110011000001110000100110011100010000011000111001101111011110111111000000000000000000000000000 +62.2 0.232952 +67.8 0.049414 +69.7 0.049414 +71 0.042355 +77.8 0.056473 +79.6 0.042355 +81 0.183538 +81.3 0.098828 +83.4 0.028237 +88.2 0.035296 +90.3 0.028237 +91.1 2.851899 +94.9 0.063532 +96.2 0.042355 +102.8 0.324721 +104.2 0.282366 +105.1 0.529437 +106 0.25413 +106.9 0.614147 +107.9 0.289425 +108.5 0.042355 +114.1 0.091769 +115.1 4.899054 +116.4 0.727093 +117.1 8.139207 +118 1.581251 +119 0.5012 +121.4 0.324721 +127 1.397713 +128 0.607087 +129.1 1.101228 +130.1 8.760412 +131 34.003953 +132.1 1.67302 +133.1 0.472963 +133.8 0.176479 +134.5 0.035296 +135 0.028237 +140.1 0.225893 +140.9 0.070592 +142.2 8.845122 +143.2 42.086686 +144.2 7.016801 +145.2 0.882394 +146.1 1.687138 +147.1 4.743753 +148.3 0.268248 +153.7 0.028237 +155.9 0.105887 +156.2 0.141183 +157.3 0.225893 +158.1 3.070733 +159.1 95.926867 +160.3 0.282366 +162.3 1.023578 +172.9 0.296485 +173.7 3.649584 +174.2 100 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -302.7296959999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 427 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +173.2 0.098503 +191.2 0.748621 +210.6 0.177305 +247.6 0.118203 +266.3 0.078802 +305.8 0.197006 +349.9 0.039401 +364.9 0.039401 +367.6 1.536643 +391.2 0.295508 +410 11.249015 +410.7 0.118203 +427.6 100 +428 2.186761 + +# SampleName = Mannosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-CBPJZXOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +36.1 8.743169 +40.8 5.464481 +43.3 5.737705 +43.9 4.918033 +44.9 100 +46.1 64.480874 +55.3 25.68306 +56.1 3.278689 +57.2 65.57377 +58.7 2.459016 +59.1 9.836066 +60 12.84153 +61 3.551913 +63.1 2.185792 +66.9 1.912568 +69.1 6.010929 +70.1 7.377049 +71.2 2.459016 +72.2 46.994536 +72.9 3.551913 +74.2 0.819672 +79.1 3.005464 +80 13.661202 +80.9 2.185792 +83.2 2.459016 +84.1 26.229508 +85.1 12.84153 +87 2.73224 +89.3 28.415301 +90.5 4.644809 +95.8 1.912568 +96.2 3.825137 +97.3 5.464481 +97.9 6.010929 +100.9 4.918033 +102.1 1.092896 +106.8 4.098361 +109.9 1.092896 +113.3 1.639344 +114 3.278689 +117.3 4.644809 +120.2 9.016393 +120.8 1.36612 +126.6 1.639344 +130.2 1.36612 +145.2 6.284153 +152.1 1.36612 +152.9 1.639344 +162.3 2.459016 +163.2 6.830601 + +# SampleName = 5-Aminolevulinate +# InChI = InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) +# InChIKey = ZGXJTSGNIOSYLO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100010000100010000000100000100011001001011000101100000011100111111111010010000000000000000000000000000 +40.8 4.508671 +41.7 0.346821 +43.1 2.543353 +44.2 2.890173 +45.2 4.855491 +53.2 18.728324 +54.2 2.774566 +55.1 100 +56.2 2.196532 +57.1 1.849711 +58.1 1.387283 +59.2 5.086705 +60 4.508671 +68.1 65.317919 +69.2 29.82659 +69.8 1.271676 +71.2 1.040462 +71.8 18.381503 +73 33.063584 +78 4.971098 +78.3 1.271676 +80.2 0.809249 +83.3 1.50289 +84.1 2.196532 +84.7 1.387283 +86 77.225434 +96.2 5.317919 +97.3 4.16185 +100 1.271676 +114.1 5.317919 +115.1 3.699422 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +39.1 1.862197 +41.2 45.996276 +43 85.47486 +44.1 100 +55.1 13.035382 +56.1 2.048417 +57.4 8.007449 +66.6 1.303538 +69 4.841713 +71 1.489758 +73.2 3.724395 +78.6 0.558659 +81.2 1.675978 +82.8 1.303538 +86.2 5.772812 +88 1.303538 + +# SampleName = Isatin +# InChI = InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) +# InChIKey = JXDYKVIHCLTXOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.3043999999918 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000010000000010011100010001000010000001000110000100000001110000011000101110101011011111000000000000000000000000000 +68.9 1.442308 +69.2 2.403846 +71.1 1.201923 +79.9 2.163462 +85.1 2.403846 +88.3 4.326923 +88.8 0.721154 +95 1.682692 +99 9.375 +101.6 3.846154 +102.4 1.442308 +113 37.259615 +116.2 12.740385 +129.8 5.288462 +131.2 100 +148 76.682692 + +# SampleName = Isonicotinate +# InChI = InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H +# InChIKey = TWBYWOBDOCUKOW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +45.1 100 +78.7 63.636364 +79.4 54.545455 +518.9 63.636364 + +# SampleName = 1-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) +# InChIKey = SATCOUWSAZBIJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.4212240000054 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001011110010100000001001010010001000000100000011110000000010101010000101000101100001010111101000000000000000000000000000 +27.9 0.828729 +32 3.867403 +39.9 2.486188 +42.2 46.961326 +44.9 4.143646 +51.7 1.381215 +53.9 4.143646 +55.2 100 +57 12.430939 +65.1 34.80663 +65.9 16.022099 +67 63.812155 +67.8 3.038674 +69 11.325967 +69.9 1.657459 +77 6.353591 +79.1 27.624309 +81.1 30.110497 +82.1 50.828729 +91.2 2.209945 +91.9 85.911602 +93 8.839779 +94.3 21.546961 +96.1 5.248619 +106.2 25.138122 +108 72.651934 +109 50 +117.8 2.209945 +119.2 48.895028 +120.8 1.381215 +122.9 3.314917 +133.1 8.839779 +133.9 1.933702 +135.1 9.392265 +148.7 1.657459 +150.2 7.734807 +150.6 1.381215 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -249.2971559999546 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +57.4 0.930774 +70.2 0.52356 +71.3 1.512507 +86.2 100 +102.4 0.116347 +113 0.290867 +118.9 1.163467 +123.2 1.22164 +134.9 0.465387 +136.3 4.653869 +149.3 9.01687 +165.1 1.687027 + +# SampleName = Lysinamide +# InChI = InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m0/s1 +# InChIKey = HKXLAGBDJVHRQG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.78809999997998 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001100101000001110010000100010000011100001110010001001010000001100100001100101011110010010000000000000000000000000000 +50 0.624268 +55.3 0.546235 +57.1 0.312134 +61.2 0.390168 +69 1.248537 +71 1.677721 +72.2 0.858369 +73.2 0.507218 +78.2 0.156067 +82.1 0.390168 +83.4 5.228248 +84.2 100 +85.3 0.351151 +86.2 0.468201 +87.3 1.794772 +91.3 0.780336 +93 1.755755 +95.5 0.195084 +100.5 0.195084 +101 0.507218 +111.3 5.501366 +112.1 4.72103 +114 2.067889 +117.8 0.078034 +128.1 1.911822 +129.1 19.742489 +146.3 4.564963 + +# SampleName = 6-Methylmercaptopurine +# InChI = InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +# InChIKey = UIJIQXGRFSPYQW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -38.593191999979126 +# MSLevel = MS2 +# IonizedPrecursorMass = 167 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000000000010000110000000001010111010000100001001010010001000000100000001110010000000000010000101000101100001000111101000000000000000000000000000 +40.4 0.252738 +42.8 0.673968 +44.8 3.201348 +46.3 0.505476 +54.3 2.864364 +55 1.937658 +57.2 0.505476 +65.1 7.919124 +66.1 4.043808 +67 10.362258 +68.4 0.926706 +69.1 1.937658 +69.9 3.36984 +70.9 72.367313 +72 15.922494 +73.3 0.252738 +76.9 2.443134 +79 3.454086 +80 4.128054 +81 34.203875 +82.3 2.94861 +83 23.16765 +84.3 1.937658 +86.1 1.26369 +92.1 18.871104 +93.2 8.4246 +94.3 3.959562 +96.1 1.26369 +97.9 66.638585 +99.1 17.186184 +105.9 5.560236 +107.1 9.604044 +110 0.589722 +113.3 0.505476 +119 11.79444 +120.3 4.549284 +120.7 1.600674 +125 100 +126.1 9.098568 +133.2 0.926706 +134.2 4.2123 +151 0.84246 +152.3 20.724516 + +# SampleName = Isonicotinate +# InChI = InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H +# InChIKey = TWBYWOBDOCUKOW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +49.9 0.240137 +54.8 0.102916 +62.8 0.343053 +64 0.377358 +70.9 0.308748 +74.1 0.58319 +74.7 0.137221 +89 9.502573 +91.7 0.58319 +105.8 1.166381 +107 100 +124.1 92.144082 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -302.7296959999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 427 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +69.7 0.911854 +71.8 0.303951 +82 7.142857 +82.4 2.12766 +86.2 100 +96.8 2.431611 +98.4 7.446809 +99 31.914894 +100.2 6.534954 +112.2 0.759878 +125 0.911854 +128 18.237082 +141.2 6.838906 +142.3 2.887538 +151.5 1.519757 +167.1 3.191489 +192.7 1.671733 +195.6 6.990881 +212.3 1.671733 +251.4 0.455927 + +# SampleName = 2-METHYL-1,2-DI-3-PYRIDYL-1-PROPANONE +# InChI = InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 +# InChIKey = FJLBFSROUSIWMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000110000000000000100000001100010000000000010000101100011010101000111111000000000000000000000000000 +51.9 0.012596 +54.9 0.012596 +65.2 0.015115 +67.1 0.045345 +68.9 0.050383 +77 0.249395 +78.2 0.614672 +79.2 16.621322 +80.2 1.458585 +82.9 0.007557 +91.2 0.166264 +91.9 1.131096 +93.1 4.798972 +95 0.037787 +96.2 0.151149 +98.7 0.007557 +101.2 0.007557 +103 0.110842 +104 0.259472 +105.5 0.672612 +106.2 90.157699 +107.6 0.012596 +110.3 0.143591 +117.1 0.047864 +118.2 0.367795 +120.2 100 +121.3 7.345828 +130.3 0.017634 +133.7 0.020153 +141.9 0.012596 +142.7 0.017634 +153.8 0.007557 +155.9 0.025191 +166.5 0.05794 +167.5 0.040306 +168.4 0.226723 +168.7 0.03023 +169.4 0.020153 +181.1 0.050383 +183.1 1.435913 +184.5 0.025191 +193.3 0.017634 +194.1 0.020153 +195.6 0.020153 +196.5 0.03023 +197.5 0.03023 +211.1 0.047864 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +39.2 0.362272 +41 1.28089 +43 0.207013 +51.1 0.491655 +54.4 0.090568 +55.2 0.168198 +55.9 0.284642 +58.4 0.051753 +63.1 3.105188 +65.2 54.59956 +67.9 0.194074 +89.2 0.258766 +90.4 0.478717 +91.1 100 +102.1 0.090568 +115.2 0.129383 +118.7 0.038815 +127.9 0.207013 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.45375199998443 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +43.7 1.052632 +86.1 4.561404 +90.1 1.403509 +91.4 7.368421 +103.3 3.508772 +104 4.210526 +105.1 8.421053 +107 1.403509 +115.1 16.140351 +116.3 7.017544 +117 8.77193 +127.9 2.807018 +130.2 100 +131 96.842105 +131.8 2.807018 +141.9 9.122807 +143.2 40.350877 +146 3.157895 +146.8 3.157895 +155.1 1.052632 +158 8.77193 +159.1 37.54386 +173.2 2.105263 +174 2.807018 + +# SampleName = N-Methylglutamate +# InChI = InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 +# InChIKey = XLBVNMSMFQMKEY-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.08383199996638 +# MSLevel = MS2 +# IonizedPrecursorMass = 162 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001101010000000010001001100010100011001000011000100110000011100100111111110010000000000000000000000000000 +41 0.529543 +55.3 0.39019 +57.1 0.41806 +57.4 0.083612 +66.9 0.668896 +68.2 2.006689 +69 0.80825 +70.2 21.571906 +71 0.975474 +74 0.195095 +78.8 0.195095 +80.2 0.975474 +81 0.863991 +83 0.195095 +85.1 3.874025 +97.9 100 +99 10.507246 +102.9 0.083612 +109.4 0.278707 +112 0.167224 +113 5.852843 +114.5 0.278707 +116.1 5.852843 +117.3 0.39019 +125.9 2.03456 +127 0.696767 +144.1 4.626533 +145 2.090301 +162 0.139353 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +46.2 2.228826 +49.9 1.188707 +60.1 1.188707 +68.9 1.634473 +71.8 2.080238 +73.1 1.337296 +74 1.040119 +77.9 4.011887 +80.6 2.228826 +81.2 1.485884 +83.4 1.040119 +84.8 1.337296 +85.8 1.931649 +87.2 7.726597 +87.9 1.337296 +90.1 2.080238 +97.1 1.931649 +98.9 1.337296 +100.1 0.742942 +100.9 1.188707 +102.2 1.188707 +104 2.080238 +105 2.377415 +106 4.457652 +109.1 1.931649 +111.4 5.052006 +112.3 0.594354 +115.1 2.080238 +116.1 6.389302 +116.5 0.594354 +117.1 1.188707 +120.2 1.931649 +124.9 0.89153 +127 5.052006 +128.1 4.457652 +128.9 5.200594 +135.3 4.754829 +139 2.377415 +141.9 4.457652 +143.1 1.634473 +146.3 100 +150.1 2.080238 +153.1 2.228826 +156.8 1.337296 +160.3 6.389302 +161 11.589896 +170.9 5.200594 +174.3 2.971768 +189.3 19.61367 +206.4 9.212481 + +# SampleName = 2-METHYL-1,2-DI-3-PYRIDYL-1-PROPANONE +# InChI = InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 +# InChIKey = FJLBFSROUSIWMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000110000000000000100000001100010000000000010000101100011010101000111111000000000000000000000000000 +69 0.013569 +80.6 0.001357 +83.4 0.002375 +100.3 0.001696 +105.1 0.006784 +106.2 0.015604 +110.2 0.02171 +111.9 0.015604 +120.1 0.03494 +121.3 0.235418 +123 0.015265 +127.1 0.005767 +128.8 0.005767 +130 0.002375 +132.6 0.001018 +134.9 0.001357 +137.8 0.001018 +148.9 0.003392 +154.8 0.001018 +159 0.006445 +160.1 0.001696 +162.9 0.003731 +163.4 0.004749 +165.3 0.004749 +167.3 0.003053 +177.3 0.006784 +182.9 0.001696 +184.1 0.007124 +191.2 0.010855 +193.1 0.002714 +195.2 0.285283 +209.2 0.021032 +210.2 0.042402 +213.3 0.024085 +227.2 100 +245.2 0.019335 +397.7 0.003053 +439.6 0.001696 +461.3 0.000678 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +40.9 0.040805 +45.9 0.047606 +56.2 0.040805 +65.1 10.124229 +65.8 0.077077 +73.8 0.131483 +77 0.487396 +77.8 0.009068 +84.9 0.015869 +90.2 0.056674 +91.2 0.077077 +91.9 44.520765 +94.6 0.015869 +95.9 0.036271 +101.8 0.507798 +110.2 0.142818 +117 0.056674 +118.4 0.571273 +119.1 100 +120 0.065742 +170.4 0.009068 +183 0.011335 + +# SampleName = Mecamylamine +# InChI = InChI=1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 +# InChIKey = IMYZQPCYWPFTAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -174.67567199997802 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001101001000000001001000100010100010000011000100000001000001111100011010110101000000000000000000000000000 +32.2 0.437557 +41.2 0.082042 +43.1 0.41021 +44.9 1.239745 +55.3 0.118505 +57.2 0.938924 +62.7 0.027347 +64.9 0.072926 +67.1 4.430264 +69.1 1.622607 +71.2 0.692799 +73.2 0.06381 +79.1 3.90155 +81.2 100 +82.2 0.209663 +86 0.082042 +88.7 0.182315 +89 0.464904 +90.9 0.273473 +93 0.373747 +95.2 15.515041 +105.4 0.191431 +107.1 0.091158 +108.9 1.221513 +123.2 0.145852 +131.9 0.06381 +135.5 0.091158 +136.3 0.519599 +137.2 6.973564 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +40.7 0.014898 +45.1 1.048821 +55.1 0.013408 +57.2 0.031286 +59.1 1.185883 +66.6 0.025327 +69.1 0.022347 +71.3 0.07896 +73.1 8.830058 +74.2 0.052143 +76.9 0.058102 +79.1 0.123654 +80.8 0.037245 +88.3 0.338185 +89.1 2.593746 +91 0.061082 +93.1 0.256246 +98.8 0.034265 +102.1 0.010429 +107 0.575064 +117 0.522921 +120.2 0.065551 +134.4 0.087898 +135.1 100 +151.1 0.011918 +152.3 40.397479 +195.2 0.00298 +211.3 0.004469 +217.2 0.004469 +235.1 0.004469 + +# SampleName = Agmatine +# InChI = InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) +# InChIKey = QYPPJABKJHAVHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.12244799997552 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110010000001010000001000100001100101011010010000000000000000000000000000000 +30.2 0.01465 +44.1 0.055669 +44.3 0.01758 +55.1 0.202168 +60.1 15.024905 +66.3 0.02051 +68 0.05274 +68.9 0.04688 +70 0.04688 +72.1 100 +74 0.196308 +78.9 0.070319 +80.9 0.055669 +86 0.210958 +88.4 0.02344 +89.5 0.02051 +95.9 0.105479 +97.1 6.557281 +99 0.058599 +99.8 0.03516 +113.1 0.03809 +114 26.66569 +131.3 5.405801 + +# SampleName = NICOTINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) +# InChIKey = DFPAKSUCGFBDDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001010000000000010000110000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +38.4 0.322703 +44 0.417616 +50.9 1.727411 +52.1 0.778284 +53.2 19.248292 +54 0.341686 +61.8 0.056948 +68.3 0.721336 +69.9 0.132878 +77.4 0.493546 +78 49.734244 +79.3 5.068337 +80 100 +96.2 4.688686 +103.4 0.094913 +104.9 0.588459 +106.3 0.740319 +107 0.07593 +123.1 1.613516 + +# SampleName = 5-(AMINOMETHYL)-3-ISOXAZOLONE +# InChI = InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) +# InChIKey = ZJQHPWUVQPJPQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000010000011000000010111000010110111100101000000010110001001110101100011000011100111000101111011111011011000000000000000000000000000 +40.4 3.667954 +67 31.274131 +67.9 45.752896 +68.9 1.737452 +70.1 0.965251 +85.9 1.737452 +96.9 1.351351 +97.9 100 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584399997994 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +40.9 0.383772 +44.9 1.343202 +54.9 0.164474 +57.2 0.438596 +59.1 4.632675 +68.9 0.712719 +71 2.549342 +73 100 +74 0.328947 +75 1.151316 +76.1 0.137061 +85.1 4.057018 +87 0.438596 +89.2 2.604167 +90.9 0.164474 +93.2 0.328947 +95.9 0.191886 +96.8 0.246711 +97.8 0.35636 +98.8 2.987939 +99.4 0.301535 +100.7 0.109649 +102.2 0.411184 +102.8 0.219298 +105.9 0.328947 +107.2 3.837719 +117.3 2.467105 +120.1 0.191886 +121.1 0.383772 +123.4 0.383772 +130 0.657895 +130.8 2.713816 +148.4 0.274123 +149 7.182018 +166.3 29.769737 + +# SampleName = 1-Methylnicotinamide +# InChI = InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 +# InChIKey = LDHMAVIPBRSVRG-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -78.21532809072096 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000100000000000000010000000001001010000100000011000110000000000010100001010110001000010000010100101000101100001110111111000000000000000000000000000 +39.3 3.076923 +41 9.440559 +42.1 5.804196 +43.8 1.818182 +51.1 13.706294 +52 12.937063 +53 19.020979 +63.1 0.34965 +65.2 61.188811 +66 32.447552 +66.9 24.825175 +68 3.006993 +76.2 0.699301 +77.1 6.153846 +78.1 92.797203 +78.9 100 +80.1 20.20979 +92.1 40.48951 +93.3 31.188811 +94.2 31.748252 +96.4 5.524476 +110.1 1.958042 +118.3 0.34965 +119 0.41958 +137.3 0.41958 + +# SampleName = Mecamylamine +# InChI = InChI=1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 +# InChIKey = IMYZQPCYWPFTAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -174.67567199997802 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001101001000000001001000100010100010000011000100000001000001111100011010110101000000000000000000000000000 +32.1 0.057274 +50 0.553646 +67.8 0.167048 +73.6 0.052501 +75.9 0.038183 +77.8 0.133639 +81.1 0.91638 +82.3 0.386598 +89.2 0.391371 +90.8 0.047728 +95.3 0.090683 +101.2 0.03341 +104.9 0.023864 +107.8 0.03341 +109 0.205231 +114.3 0.014318 +115 0.019091 +119.2 0.300687 +123 0.03341 +132.9 0.286369 +135.7 0.854334 +137.2 17.702367 +150.2 0.758877 +151.4 8.85357 +168.3 100 + +# SampleName = 5-(AMINOMETHYL)-3-ISOXAZOLONE +# InChI = InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) +# InChIKey = ZJQHPWUVQPJPQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000010000011000000010111000010110111100101000000010110001001110101100011000011100111000101111011111011011000000000000000000000000000 +49.9 1.266989 +51 0.760194 +55 0.115181 +68.6 0.115181 +72.7 0.138217 +73.5 0.115181 +78.6 0.115181 +82.9 3.777931 +97 0.29947 +97.9 35.775167 +115.3 100 +132.7 0.207326 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 +# InChIKey = AVKUERGKIZMTKX-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.90308800001503 +# MSLevel = MS2 +# IonizedPrecursorMass = 350 +# NumPeaks = 25 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +70.3 1.023891 +72 11.262799 +82.4 1.365188 +85 2.047782 +89 1.706485 +90 100 +95.1 3.071672 +98.7 1.706485 +116.2 6.143345 +117.1 6.143345 +127.1 16.040956 +128.3 5.119454 +129 1.706485 +134.1 4.095563 +134.5 1.365188 +145.3 7.508532 +163.3 29.692833 +171.1 2.047782 +176.5 2.730375 +180.5 1.706485 +203.1 1.706485 +218.3 1.023891 +225.8 3.071672 +263.3 4.095563 +426.7 2.389078 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +45.1 70.909091 +78.1 100 +80.3 63.636364 +84.9 9.090909 + +# SampleName = 2-Amino-2-methyl-1,3-propanediol +# InChI = InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 +# InChIKey = UXFQFBNBSPQBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000010001000010000001100000000100101011111110010000000000000000000000000000 +43.2 11.969112 +46 18.918919 +46.2 10.42471 +58.1 18.918919 +59.1 7.722008 +60.3 9.266409 +61.4 3.088803 +63.7 2.702703 +70.1 8.880309 +71 48.262548 +72 33.976834 +73.9 100 +88.1 30.501931 +88.9 24.710425 +94.9 2.702703 +106.1 43.243243 +420.4 0.772201 + +# SampleName = Norvaline +# InChI = InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = SNDPXSYFESPGGJ-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101100100011001000010000000100000001100100111111110010000000000000000000000000000 +30 0.074377 +36.3 0.03254 +44 0.041837 +45.7 0.269617 +49.8 0.116214 +55.2 1.715322 +57.8 0.027891 +59.1 0.464857 +71.5 0.920417 +72 100 +73.4 0.079026 +83 4.378951 +85.9 0.055783 +90.2 0.06508 +99.9 0.176646 +101.2 2.542767 +118.3 0.985496 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +51.7 37.5 +78.2 100 + +# SampleName = 7-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) +# InChIKey = FZWGECJQACGGTI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584400000836 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +59.6 0.260853 +73 23.961245 +74.9 0.130427 +82.9 0.037265 +87.2 0.186324 +91.1 0.204956 +102.7 0.093162 +105.1 2.217254 +106.1 2.701696 +107.2 3.819639 +115.2 0.093162 +117.3 3.502888 +120 0.354015 +124 0.186324 +130.4 1.788709 +130.9 10.993106 +134 0.521707 +149.3 100 +166.3 74.90218 + +# SampleName = 2-Amino-2-methyl-1,3-propanediol +# InChI = InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 +# InChIKey = UXFQFBNBSPQBJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000010001000010000001100000000100101011111110010000000000000000000000000000 +36.2 6.896552 +38.5 6.896552 +41 50 +42.9 67.241379 +44.3 6.896552 +45.1 20.689655 +45.8 48.275862 +58.3 8.62069 +58.9 15.517241 +60.9 10.344828 +65.7 27.586207 +68.1 3.448276 +69.8 12.068966 +70.3 12.068966 +71.2 25.862069 +71.9 100 +73.9 77.586207 +76.7 10.344828 +78.4 12.068966 +88 12.068966 +135.6 8.62069 +228.6 5.172414 + +# SampleName = Norvaline +# InChI = InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = SNDPXSYFESPGGJ-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101100100011001000010000000100000001100100111111110010000000000000000000000000000 +36.1 0.773216 +44.4 0.011775 +46.2 0.333621 +49.4 0.043175 +50.1 19.263678 +55.2 0.051024 +59.1 0.051024 +64 0.105974 +67.8 0.149148 +71.5 1.401209 +72.1 100 +82.1 0.380721 +83.2 1.354109 +85 0.0157 +86 0.109899 +89.7 0.0157 +100 1.255986 +101 28.605071 +117.6 4.572572 +118.1 98.025748 +136.1 0.062799 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +39.3 12.738854 +41.1 100 +43.1 30.573248 +44.2 12.101911 +55 18.471338 +69.1 6.369427 + +# SampleName = Amiloride +# InChI = InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) +# InChIKey = XSDQTOBWRPYKKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.16155599997319 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000000011110001001000010010110000100110010000001011110001000010111010100101000101100001110011111000000000000000000000000000 +43 5.133929 +55.2 3.794643 +60.1 78.794643 +62 6.919643 +64 16.294643 +69.2 3.125 +74 6.026786 +85.7 1.5625 +88.9 23.4375 +91.1 12.053571 +94.9 3.794643 +100.9 15.848214 +105.9 1.339286 +108.2 25.446429 +115 0.892857 +116.2 100 +143 16.294643 +161.1 1.785714 + +# SampleName = Norvaline +# InChI = InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = SNDPXSYFESPGGJ-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101100100011001000010000000100000001100100111111110010000000000000000000000000000 +29 15.09434 +30.1 56.603774 +39.2 30.188679 +42.1 56.603774 +43 100 +44 49.056604 +44.8 16.981132 +55.3 62.264151 +57.9 7.54717 +64.6 9.433962 +72.1 20.754717 +72.3 9.433962 + +# SampleName = DAMGO +# InChI = InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 +# InChIKey = HPZJMUBDEAMBFI-WTNAPCKOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -266.0098400000379 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101100001111010000100010001111110011110010011110011000001110111111111111111111111111000000000000000000000000000 +131.8 5.442177 +134.2 100 +136.1 44.217687 +191.1 12.92517 +207.4 10.204082 +219.6 39.455782 +223 6.122449 +235.3 29.931973 +290.2 11.564626 +292.2 19.727891 + +# SampleName = 7-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) +# InChIKey = FZWGECJQACGGTI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584400000836 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +38.8 1.895735 +41.1 24.170616 +43.1 11.374408 +45.1 96.682464 +53.8 1.421801 +55.3 8.056872 +59 28.909953 +60.1 6.635071 +66.8 20.853081 +68.2 2.843602 +69 33.649289 +73.1 100 +76.9 5.687204 +79.3 38.862559 +84.1 8.056872 +91.1 2.369668 +94 20.853081 +96.3 20.379147 +102.7 2.369668 +107.2 49.2891 +108.2 3.791469 +109.8 1.421801 +121.1 9.478673 +124.2 71.563981 +148.9 54.50237 +165.8 3.317536 + +# SampleName = Amiloride +# InChI = InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) +# InChIKey = XSDQTOBWRPYKKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.16155599997319 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000000011110001001000010010110000100110010000001011110001000010111010100101000101100001110011111000000000000000000000000000 +50 0.098396 +67.9 0.275509 +82.9 0.078717 +85.9 0.108236 +91.1 1.653055 +99 0.127915 +99.9 0.51166 +104.9 0.118075 +105.8 0.078717 +112.1 0.442783 +114.9 0.029519 +124.3 0.078717 +125 0.049198 +131.4 0.078717 +132.3 0.029519 +139.3 0.078717 +152.7 0.108236 +153.5 0.078717 +157.1 0.078717 +165.4 0.059038 +165.8 0.275509 +170.2 2.489422 +171.2 0.531339 +175.2 0.127915 +177.4 0.954443 +180.8 0.098396 +181.2 0.059038 +184.2 0.039358 +189 0.118075 +192.3 1.170914 +195.3 0.344387 +198.4 0.167273 +212.1 0.600216 +213.2 7.192758 +230.1 100 + +# SampleName = Neostigmine +# InChI = InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 +# InChIKey = ALWKGYPQUAPLQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -151.38026809071903 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000010000001000000000000000000100000000000000000000000010000000000110000001000100000000100010110001000011001100000101000001111000111010101111111111000000000000000000000000000 +72 0.010632 +87.2 0.003101 +87.8 0.00443 +88.9 0.00443 +90.2 0.011518 +90.9 0.005316 +100.7 0.001772 +105 0.060692 +115.1 0.002215 +117.1 0.004873 +118 0.014176 +119.3 0.02215 +123 0.003101 +133.8 0.058477 +134.9 0.002658 +138.8 0.003544 +143.2 0.00443 +146.3 0.007088 +147.3 0.007974 +148.9 0.027024 +151.2 0.00443 +159.1 0.012847 +161.8 0.003544 +163.3 0.049174 +164.8 0.003544 +170.1 0.002215 +170.7 0.001772 +177.2 0.490411 +179.4 0.002215 +181.4 0.001329 +186.8 0.006645 +188.4 0.003544 +191.2 0.024809 +195.1 0.005759 +205 0.011961 +206.2 0.097019 +208.1 0.338902 +223.3 100 +241 0.003101 + +# SampleName = Benzamidine +# InChI = InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) +# InChIKey = PXXJHWLDUBFPOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000000000000010010000000010000000000101000101100001010011101000000000000000000000000000 +22.7 0.007414 +43.2 0.116764 +50.9 0.024094 +57.4 0.009267 +61.4 0.018534 +71.2 0.01112 +71.7 0.014827 +77.1 29.409693 +79 0.01112 +80.3 0.009267 +84.9 0.024094 +93.2 0.014827 +95 2.891298 +95.7 0.01112 +99 0.009267 +101.8 0.016681 +102.8 0.025948 +104.1 100 +104.9 0.072282 +111.1 0.00556 +113.1 0.012974 +120 0.024094 +121.2 3.326846 +122.4 0.148272 +143 0.003707 +148.9 0.00556 +153.4 0.00556 +199.2 0.009267 + +# SampleName = 1-Methylnicotinamide +# InChI = InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 +# InChIKey = LDHMAVIPBRSVRG-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -78.21532809072096 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000100000000000000010000000001001010000100000011000110000000000010100001010110001000010000010100101000101100001110111111000000000000000000000000000 +41.2 0.013154 +55 0.08251 +58.5 0.005979 +60.2 0.019133 +63.3 0.010762 +69.8 0.005979 +72.9 0.034678 +75.2 0.017937 +75.9 0.021524 +76.9 0.060986 +78.2 0.027503 +78.9 0.009566 +80.7 0.004783 +83.2 0.049028 +86.8 0.025112 +87.5 0.009566 +88.6 0.008371 +91.8 0.071748 +94.1 0.223615 +101.9 0.026308 +104.9 0.826298 +106.6 0.019133 +108.1 0.015545 +109.9 0.035874 +119.4 0.044245 +119.9 0.197307 +137.1 100 +138 0.01435 + +# SampleName = 1-Methylnicotinamide +# InChI = InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 +# InChIKey = LDHMAVIPBRSVRG-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -78.21532809072096 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000100000000000000010000000001001010000100000011000110000000000010100001010110001000010000010100101000101100001110111111000000000000000000000000000 +39.1 0.39878 +41.1 2.556885 +42.2 2.181562 +44 1.196341 +45.1 0.117288 +51.2 2.861834 +52.1 1.40746 +53.1 13.558527 +54.2 0.234577 +56.3 0.117288 +65.1 34.811166 +66.1 7.506451 +66.9 22.237861 +68.1 2.721088 +68.9 0.070373 +76.6 0.422238 +77.1 6.403941 +78 94.628196 +79.1 44.733756 +80.2 13.933849 +82.1 0.539526 +84 0.093831 +84.8 0.093831 +90.1 0.258034 +91.2 0.39878 +92.1 65.32958 +93.2 34.459301 +94.1 100 +94.9 0.492611 +96.1 8.562046 +103.2 0.375323 +103.4 0.093831 +106.3 1.172883 +108 1.290171 +109.1 0.469153 +110.3 6.075534 +112.3 0.140746 +118.2 0.234577 +118.9 2.017359 +120.8 0.187661 +134.9 0.234577 +137.2 5.019939 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +39.3 0.003791 +40.9 0.009478 +54.8 0.018007 +57.2 0.00853 +59.3 0.004739 +60.9 0.011373 +65.1 0.053075 +69.1 0.045492 +73.8 0.069186 +76.8 0.011373 +83.9 0.026537 +87.9 0.003791 +91.9 1.564751 +101.9 0.574342 +110 0.006634 +115.6 0.001896 +118 0.042649 +119.1 100 +137.1 0.003791 + +# SampleName = Buformin +# InChI = InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) +# InChIKey = XSEUMFJMFFMCIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.02148000000147 +# MSLevel = MS2 +# IonizedPrecursorMass = 158 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000000011010101000001100000000100010100001101110110010000000010000001000100001100101011010110000000000000000000000000000000 +28.9 0.080209 +32.8 0.120313 +39.1 0.120313 +40.9 4.611991 +43 25.21556 +55 0.210547 +57.1 12.091438 +58.2 0.130339 +58.9 0.060156 +60.1 100 +66.8 0.140365 +68 9.594947 +69.8 0.060156 +70 0.130339 +72 0.190495 +74 1.313415 +79.2 0.130339 +81 0.090235 +84.9 10.898336 +86.1 0.210547 +99.1 0.521356 +116.1 0.761981 +141.2 0.160417 + +# SampleName = NOREPINEPHIRINE +# InChI = InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 +# InChIKey = SFLSHLFXELFNJZ-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000000010000100010000000110000000010001100011000001100011010101111011111011111000000000000000000000000000 +41.2 5.732484 +55.4 8.280255 +64.9 5.095541 +66.8 3.821656 +67.5 3.184713 +68.8 5.732484 +77.1 100 +79.3 90.44586 +79.8 16.56051 +80.9 27.388535 +89.1 8.280255 +91.3 10.828025 +93 23.566879 +95.1 26.11465 +96.3 24.203822 +100 5.732484 +104.8 4.458599 +106 21.656051 +107.1 100 +109.2 8.917197 +109.7 11.464968 +117.5 1.273885 +122.8 11.464968 +124.9 1.910828 +133.3 1.910828 +134.4 3.184713 +136.1 63.694268 + +# SampleName = Benzamidine +# InChI = InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) +# InChIKey = PXXJHWLDUBFPOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000000000000010010000000010000000000101000101100001010011101000000000000000000000000000 +43 0.755875 +51.1 16.71157 +68.9 0.067355 +74.1 0.029936 +75.1 0.164646 +76 0.082323 +77 100 +77.8 0.029936 +84.8 0.082323 +95.2 4.131118 +102.3 0.097291 +102.7 0.074839 +104.2 5.979644 +105 0.149678 +120.9 0.022452 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.77528799999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 108 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +39.5 1.724138 +42.8 0.492611 +45.2 4.187192 +54 1.724138 +55 3.20197 +65.1 9.359606 +66.1 49.014778 +76.1 2.216749 +77.3 4.433498 +78.2 2.463054 +92.1 25.369458 +93.1 100 +295.6 1.231527 + +# SampleName = 2-METHYL-1,2-DI-3-PYRIDYL-1-PROPANONE +# InChI = InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 +# InChIKey = FJLBFSROUSIWMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000110000000000000100000001100010000000000010000101100011010101000111111000000000000000000000000000 +66.8 0.003082 +69 0.016182 +72.1 0.010788 +79.1 0.615705 +80.2 0.026971 +83 0.010788 +83.9 0.006165 +92 0.016182 +93.1 1.303845 +94.1 0.004624 +98.7 0.023888 +99.3 0.003853 +100 0.006165 +104.1 0.006935 +105.5 0.118671 +106 19.322648 +107.2 0.011559 +108.1 0.022347 +109.9 0.028512 +112.3 0.023118 +117 0.008477 +118 0.006165 +120.2 16.281883 +121.3 100 +122.8 0.005394 +134.1 0.003082 +148.3 0.006935 +150.4 0.003082 +156.4 0.005394 +157.9 0.002312 +164.3 0.002312 +167.2 0.003082 +167.7 0.005394 +182.1 0.019265 +183.3 0.460045 +184.3 1.438699 +185.2 0.002312 +199.4 0.094783 +209.2 0.006165 +211.2 0.068583 +212.4 0.032365 +225.6 0.005394 +227.2 6.150882 + +# SampleName = N-Methylanthranilate +# InChI = InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) +# InChIKey = WVMBPWMAQDVZCM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000001000100000000000000100000000011001000010101000100001000101100101111111111000000000000000000000000000 +28.4 0.655022 +39.5 1.091703 +40.8 2.620087 +45 76.200873 +51.1 7.641921 +63.3 1.310044 +65.1 9.825328 +77 100 +78.1 6.768559 +79 5.676856 +89.1 6.768559 +90.3 1.310044 +90.8 12.008734 +94.9 4.148472 +103.8 0.873362 +106.1 2.401747 + +# SampleName = Amifostine +# InChI = InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) +# InChIKey = JKOQGQFVAUAYPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -61.37596999997186 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000101000000000011101010101100000000101010100001100000100010101011110000001100100011100101011011010010000000000000000000000000000 +75.8 0.208696 +80.6 0.104348 +83.5 0.13913 +84.6 0.13913 +95 0.452174 +96.1 0.173913 +97 0.13913 +99 0.452174 +101.1 0.208696 +104.6 0.347826 +105 1.426087 +105.9 0.521739 +106.7 0.173913 +109 0.452174 +112.2 0.13913 +114 2.4 +117.2 0.208696 +118.6 0.13913 +120.7 0.208696 +122.1 0.521739 +123.9 0.347826 +130.9 0.486957 +133.3 0.13913 +135.2 0.730435 +137 0.382609 +139 1.669565 +140 0.382609 +142.8 0.13913 +147.2 1.113043 +151.1 0.278261 +151.4 0.104348 +152 0.243478 +164.8 0.243478 +170.2 0.313043 +172.9 0.104348 +180 0.347826 +182.9 0.208696 +197.2 0.452174 +198.4 100 +215.5 1.982609 + +# SampleName = b-Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = GLUJNGJDHCTUJY-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000010000000001000000000000100000010000001100010000011001000011000000100000000110100111111110010000000000000000000000000000 +41.2 7.692308 +43 1.783724 +44.2 1.003344 +55.3 37.458194 +56.9 1.114827 +59.3 5.016722 +69.2 51.727982 +70.3 0.557414 +71.5 2.006689 +72.2 100 +73.1 23.745819 +78.9 0.780379 +86.2 0.668896 +96.9 3.67893 +100 2.006689 +114.9 1.672241 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -58.325591999988546 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +49.4 0.026989 +50.1 2.580158 +55.8 0.17273 +59.1 0.102559 +60.7 0.064774 +64.3 0.097161 +68 0.205117 +73 2.159128 +73.9 0.134945 +75.5 0.026989 +75.9 0.221311 +76.9 0.134945 +78 2.315664 +81.9 0.323869 +83.1 0.026989 +83.8 0.064774 +85.1 0.086365 +85.4 0.070172 +87 0.29688 +88.1 0.026989 +90.2 0.086365 +91.7 0.064774 +96.4 0.043183 +96.9 0.097161 +100 0.070172 +101 2.639534 +102 2.661125 +104 22.40095 +105.4 0.064774 +114.3 0.685523 +115.3 1.640937 +118 0.604556 +132.1 4.145525 +133.1 27.766382 +150.2 100 +151 0.032387 +168.1 0.043183 + +# SampleName = 4-METHYL-5-THIAZOLEETHANOL +# InChI = InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 +# InChIKey = BKAWJIRCKVUVED-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -47.76090799998656 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001110000100000001000000010001100100010101100001000001000011100001001001001011100111011000000000000000000000000000 +36.8 0.01538 +54 0.025332 +61.3 0.007238 +68.1 0.006333 +70.9 0.010857 +77.8 0.008143 +79.9 0.013571 +81.2 0.016285 +83.1 0.020809 +84 0.019904 +84.8 0.013571 +90.8 0.008143 +98.1 0.047951 +98.8 0.057903 +108.9 0.379083 +111 0.004524 +112.5 0.044332 +113.1 0.562743 +114.2 0.073283 +125.9 0.861305 +127 0.544649 +144.1 100 +161.8 0.009952 + +# SampleName = 4-Methylpyrazole +# InChI = InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) +# InChIKey = RIKMMFOAQPJVMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 83 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000000000000000100000001110100000000000010000101000101100001000111001000000000000000000000000000 +28 6.358382 +39 9.248555 +40.1 1.734104 +41.2 13.294798 +42.1 60.693642 +54.2 9.248555 +56 43.930636 +66.2 7.514451 +66.9 43.352601 +68.2 93.063584 +83.3 100 + +# SampleName = 2-METHYL-1,2-DI-3-PYRIDYL-1-PROPANONE +# InChI = InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 +# InChIKey = FJLBFSROUSIWMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000110000000000000100000001100010000000000010000101100011010101000111111000000000000000000000000000 +67 0.010452 +68.8 0.031356 +72.1 0.013936 +77.9 0.050518 +79.1 7.889557 +80.2 0.369306 +83.1 0.012194 +91.3 0.020904 +91.8 0.219493 +93.1 6.372267 +95.1 0.00871 +96.2 0.022646 +98.7 0.015678 +100.7 0.00871 +103.1 0.015678 +104.3 0.047034 +105.5 0.621897 +106.1 100 +108.1 0.041808 +110 0.040066 +112.3 0.013936 +117.1 0.031356 +118.1 0.054002 +120.2 95.253027 +121.3 62.111314 +133.8 0.015678 +142 0.006968 +156 0.013936 +166.3 0.03484 +168.4 0.038324 +169.3 0.04355 +183.1 2.121766 +184.3 0.41634 +193.9 0.00871 +195.3 0.019162 +197.6 0.012194 +210.6 0.00871 +211.3 0.257817 +227.5 0.116715 + +# SampleName = Methimazole +# InChI = InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) +# InChIKey = PMRYVIKBURPHAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.44519199999729 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010100100001001000000000100000100000001110000000000000010000101000101000001010111001000000000000000000000000000 +50.3 1.677346 +51.1 1.168489 +55 0.546551 +65.1 0.150773 +74.2 0.207312 +77.9 0.094233 +79.3 0.735017 +80.9 0.11308 +83.2 13.833396 +97.1 0.452318 +98 0.565398 +101 0.207312 +115.3 100 +118.9 0.05654 +132.3 0.037693 + +# SampleName = ORTHO-AMINOPHENOL +# InChI = InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 +# InChIKey = CDAWCLOXVUBKRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984400000206 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000010000000010001100010101000100011000101110001110011111000000000000000000000000000 +45.1 3.061224 +59.8 12.244898 +61.2 13.265306 +65.1 100 +68.9 1.020408 +91.9 71.428571 +92.9 7.653061 +109.8 12.755102 + +# SampleName = 4-METHYL-5-THIAZOLEETHANOL +# InChI = InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 +# InChIKey = BKAWJIRCKVUVED-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -47.76090799998656 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001110000100000001000000010001100100010101100001000001000011100001001001001011100111011000000000000000000000000000 +55.2 0.01592 +58.2 0.0199 +58.7 0.01791 +64.9 0.161194 +67 0.063682 +68.2 0.218905 +69 0.041791 +71.2 0.105473 +71.9 0.031841 +73 0.378109 +79.1 0.01194 +80 0.115423 +81.1 0.372139 +82 0.043781 +82.9 0.01194 +84 0.01791 +85 0.497512 +86.3 0.023881 +87.3 0.185075 +91.8 0.0199 +97 0.103483 +98 1.393035 +99 1.621891 +100.2 0.025871 +100.9 0.00995 +109.2 0.330348 +112.1 0.563184 +113.2 21.623881 +113.9 2.421891 +116.2 0.031841 +126.1 16.378109 +127.3 0.133333 +143.3 0.067662 +144.1 100 + +# SampleName = ORTHO-AMINOPHENOL +# InChI = InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 +# InChIKey = CDAWCLOXVUBKRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984400000206 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000010000000010001100010101000100011000101110001110011111000000000000000000000000000 +55 0.763359 +60.1 15.521628 +61.2 27.226463 +65.2 12.977099 +68.8 1.272265 +74.2 1.526718 +92.1 77.608142 +93 8.651399 +110.3 100 + +# SampleName = Methimazole +# InChI = InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) +# InChIKey = PMRYVIKBURPHAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.44519199999729 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010100100001001000000000100000100000001110000000000000010000101000101000001010111001000000000000000000000000000 +41.8 10.909091 +56.1 100 +57.4 100 +58.8 16.363636 +73.7 12.727273 +81.2 43.636364 +81.9 16.363636 +83.5 18.181818 +87.9 25.454545 +99.8 10.909091 +114.9 16.363636 + +# SampleName = Methoxamine +# InChI = InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 +# InChIKey = WJAJPNHVVFWKKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.11940399996047 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000010001010000000000000000110000000010001100010000000101011010111110001111111111000000000000000000000000000 +50.2 0.019214 +53.9 0.003635 +68.2 0.064911 +74 0.028042 +80.9 0.009347 +84.8 0.002596 +86 0.008828 +88.9 0.003116 +94.9 0.032196 +99 0.002596 +105.1 0.003635 +106.6 0.004674 +106.9 0.012463 +112.4 0.004154 +117.8 0.002077 +119.3 0.006751 +121 0.045698 +122.3 0.006232 +123.2 0.012463 +129.9 0.007789 +131.2 0.017656 +132.5 0.003635 +134 0.003635 +135.2 0.034793 +135.5 0.006232 +137 0.024407 +138.2 0.033754 +139.3 0.004674 +143.8 0.011944 +145 0.005712 +146.3 0.010905 +147.1 0.114763 +148.3 0.015059 +148.5 0.007789 +149.3 0.015059 +152 0.015579 +153 0.033235 +159 0.005712 +162.2 0.427896 +163.1 0.216545 +164.1 0.023368 +164.8 0.00727 +175.8 0.005193 +177.3 0.426338 +179.2 0.310017 +180 0.032196 +180.5 0.003635 +194.3 68.766163 +195.2 1.845563 +212.2 100 + +# SampleName = O-Acetylcarnitine +# InChI = InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1 +# InChIKey = RDHQFKQIGNGIED-QMMMGPOBSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.31047609072743 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000100100000011001000001000101111000010110011111111110010000000000000000000000000000 +49.9 0.036411 +56.9 0.020026 +58.2 0.012744 +60.1 2.809081 +61.4 0.007282 +68.8 0.009103 +69.4 0.005462 +71 0.016385 +72.8 0.005462 +75 0.018205 +78.2 0.023667 +80.9 0.010923 +83 0.012744 +85 100 +86.3 0.003641 +95.2 0.007282 +97.9 0.018205 +99.8 0.025487 +102.8 0.029129 +109 0.040052 +123 0.018205 +125.2 0.014564 +127.1 0.092847 +129.1 0.045513 +138.3 0.018205 +140.3 0.018205 +141 0.007282 +141.5 0.020026 +144.1 3.315189 +145.2 16.814433 +155.1 0.03459 +159 0.036411 +169.1 0.050975 +186.2 0.018205 +187.1 0.058257 +204.3 57.66535 + +# SampleName = N-Methylanthranilate +# InChI = InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) +# InChIKey = WVMBPWMAQDVZCM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000001000100000000000000100000000011001000010101000100001000101100101111111111000000000000000000000000000 +30.9 0.285171 +41 2.281369 +43 0.570342 +44.9 100 +54.9 0.760456 +59.3 11.787072 +65 3.612167 +73 7.224335 +77 56.844106 +78.2 6.653992 +79.1 22.243346 +80.2 0.285171 +88.9 8.745247 +91 24.809886 +91.9 0.760456 +95 3.802281 +104.3 0.570342 +104.9 1.806084 +106.1 9.125475 +116.2 9.125475 +131.6 0.380228 + +# SampleName = a-Methylserine +# InChI = InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) +# InChIKey = CDUUKBXTEOFITR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000011001000010000001100000010100101111111110010000000000000000000000000000 +46.1 0.369499 +56 8.767215 +57 2.284179 +60.1 0.40309 +60.9 0.235136 +69.8 0.974135 +74 100 +84.3 9.237487 +85.1 1.746725 +88.2 3.325495 +102.1 10.211622 +102.9 0.974135 +120.1 3.392677 + +# SampleName = N-METHYL-2-PYRROLIDONE +# InChI = InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 +# InChIKey = SECXISVLQFMRJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110000011001000100000001011100111100110000111001000011000010001101001111010110011000000000000000000000000000 +41.1 1.505376 +44 0.399386 +45.2 0.522273 +54 0.122888 +55.2 0.737327 +56.3 1.044547 +58.1 50.660522 +59.6 0.276498 +67 0.552995 +67.8 0.368664 +68.9 20.675883 +70.2 2.734255 +70.9 1.72043 +72.2 1.321045 +80.2 0.522273 +82.1 4.669739 +83 0.337942 +98 6.144393 +100 100 + +# SampleName = N-Methylalanine +# InChI = InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H +# InChIKey = GDFAOVXKHJXLEI-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +42 2.073733 +42.9 6.797235 +44 1.843318 +45 1.958525 +56.3 13.479263 +58.3 100 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -9.267223999984253 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +49.8 0.354108 +57.2 0.306893 +68.4 0.16525 +75.8 0.637394 +78 0.731822 +81.8 0.306893 +89.1 0.16525 +91.9 0.188857 +92.9 2.242682 +94 0.495751 +102.8 0.259679 +105 1.274788 +105.3 0.3305 +109.9 0.212465 +110.3 0.047214 +118.8 0.212465 +121.2 0.354108 +122.2 0.542965 +130.8 0.094429 +133.4 0.3305 +135.8 0.094429 +138.2 0.377715 +147.2 0.637394 +150.2 0.495751 +164.1 0.542965 +165.4 8.333333 +167.2 0.472144 +182.2 100 + +# SampleName = Methysergide +# InChI = InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 +# InChIKey = KPJZHOPZRAFDTN-ZRGWGRIASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -217.60310399997707 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001001111101111011110011001010000011101101100111001011111111111000000000000000000000000000 +110.1 0.101729 +117.9 0.152594 +134 0.076297 +137.9 0.406918 +138.5 0.101729 +174.2 0.610376 +190.3 0.356053 +197.9 0.203459 +218.6 0.203459 +220.1 0.152594 +220.8 0.076297 +225.3 0.127162 +235.3 0.178026 +236.8 0.381485 +238.2 0.381485 +239 0.152594 +240.1 0.152594 +251.5 0.178026 +294 0.178026 +311.7 0.43235 +337.5 0.915565 +354.7 100 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -9.267223999984253 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +44.8 3.030303 +64.1 11.363636 +65.2 14.393939 +67 2.272727 +77.3 18.181818 +82.1 3.787879 +83.8 6.060606 +91.2 62.121212 +96.1 31.060606 +102.7 23.484848 +108.2 33.333333 +109.2 100 +123.3 78.787879 +126.7 3.030303 +134.8 41.666667 +153.3 3.787879 +155 5.30303 +166.1 9.090909 +167.3 77.272727 +179.9 2.272727 +182.5 8.333333 + +# SampleName = Amifostine +# InChI = InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) +# InChIKey = JKOQGQFVAUAYPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -61.37596999997186 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000101000000000011101010101100000000101010100001100000100010101011110000001100100011100101011011010010000000000000000000000000000 +43.1 40.84507 +55.3 77.464789 +57 45.070423 +60.6 7.042254 +67.1 16.901408 +69.2 100 +70.9 19.71831 +71.9 33.802817 +79 25.352113 +79.8 7.042254 +81.4 38.028169 +83.1 76.056338 +84.1 5.633803 +86 25.352113 +92.8 33.802817 +94.9 40.84507 +96.3 35.211268 +97.1 52.112676 +99.9 23.943662 +104.9 23.943662 +105.9 25.352113 +107.2 23.943662 +109.6 11.267606 +110 7.042254 +113.9 14.084507 +115.9 2.816901 +117 4.225352 +118.9 4.225352 +120.9 12.676056 +122.9 5.633803 +147.4 11.267606 +198.1 80.28169 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.2 1.601208 +65.3 0.030211 +70.2 0.231621 +71.2 0.498489 +71.8 0.055388 +75.8 0.050352 +79.8 0.020141 +80.5 0.035247 +81.3 0.060423 +84.1 0.080564 +85 0.936556 +88.1 0.735146 +94.2 0.040282 +94.7 0.100705 +97.7 0.050352 +113 4.330312 +130.1 100 + +# SampleName = 2-Amino-2-(hydroxymethyl)-1,3-propanediol +# InChI = InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 +# InChIKey = LENZDBCJOHFCAS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100000000010001000010000001100000010100101011111010010000000000000000000000000000 +30 37.837838 +39.1 59.459459 +40.9 59.459459 +41.8 8.108108 +56.3 75.675676 +57.2 100 +65.4 10.810811 +72.2 8.108108 +76.6 8.108108 +77.8 16.216216 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +45 80.21978 +53.1 6.593407 +59.3 3.296703 +77.9 90.10989 +80.2 100 +96.2 10.989011 +124.2 50.549451 + +# SampleName = 3-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 +# InChIKey = FSASIHFSFGAIJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.42122399997697 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110011100000001001010010001000000100000001110000000000101010000101000101100001010111101000000000000000000000000000 +44.5 0.034054 +50.2 2.468926 +64.3 0.11919 +68.1 0.212838 +73 4.682445 +73.6 0.068108 +76.8 0.102162 +78 1.924059 +82.2 0.391623 +86.1 0.14473 +87 0.255406 +90.3 0.051081 +97.1 0.11919 +99.8 0.161757 +100.7 2.562574 +115 2.298655 +117.1 0.076622 +118 0.451217 +123 0.051081 +132 5.218798 +133.1 11.43368 +150.2 100 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -192.1762039999635 +# MSLevel = MS2 +# IonizedPrecursorMass = 458 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +120.8 0.346021 +147.8 0.17301 +154.1 0.389273 +196.3 0.17301 +197.6 0.086505 +218.1 0.216263 +285.5 0.821799 +309.3 0.17301 +328.4 0.216263 +328.9 0.17301 +353.2 1.384083 +398.5 0.605536 +441.6 5.363322 +458.5 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +41.1 0.371747 +42 0.531067 +43 8.443972 +43.8 1.327669 +45.9 6.638343 +53.6 0.15932 +55.2 2.549124 +56.2 5.151354 +60.2 8.072225 +67.2 0.690388 +67.9 21.030271 +69.1 0.637281 +69.8 0.637281 +71.1 100 +84 0.796601 +85.2 5.841742 +88.3 0.902815 +102.6 0.106213 +113.1 0.743494 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.93609999997602 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +41.2 0.67243 +43.1 0.557157 +44.2 0.163305 +45 0.54755 +54.3 0.076849 +55.2 0.49952 +56.3 4.783862 +57.2 0.086455 +58.3 0.153698 +59.2 0.172911 +60.2 0.585975 +65.9 0.489914 +67.1 14.351585 +68.1 32.295869 +69.2 10.192123 +70 0.691643 +72 0.355427 +78 2.247839 +79.2 0.682037 +80.2 1.152738 +81.2 21.681076 +82.3 1.152738 +83.2 37.310279 +84.2 100 +85 0.682037 +91.3 0.067243 +91.9 0.49952 +93.1 1.402498 +94.1 0.566763 +95.1 7.204611 +96 0.576369 +97.3 1.258405 +98 2.901057 +103 0.076849 +104.4 0.096061 +105 7.521614 +106.3 0.979827 +106.8 0.941402 +108.2 7.118156 +109.2 7.012488 +110.2 63.419789 +111.3 2.324688 +112.6 0.038425 +116.1 0.067243 +118.1 0.268972 +119.1 1.075889 +120.2 6.964457 +121 0.634006 +122.2 15.100865 +123.4 1.978866 +124.3 2.833814 +125 1.344861 +126.2 0.268972 +130 0.365034 +132.2 0.115274 +133 0.864553 +134.1 0.163305 +135.1 0.24976 +136.2 1.085495 +137.4 24.505283 +138.2 6.186359 +139.3 0.268972 +144.9 0.730067 +146.1 0.6244 +147.2 13.996158 +148.3 0.345821 +149.3 3.150817 +150.2 9.932757 +151.4 0.701249 +152.2 0.816523 +158.4 0.038425 +162.3 4.56292 +163.4 1.191162 +164.3 31.873199 +165.6 0.067243 +175.4 0.49952 +177.2 0.076849 +178.3 1.42171 +192.4 1.536984 + +# SampleName = 5-Methylcytosine +# InChI = InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) +# InChIKey = LRSASMSXMSNRBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.18784399999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000010010000000000000000000001111010000000000000000111000000100010100001011110001100010100010100110000101100001110110111000000000000000000000000000 +54 100 +56 60.606061 +81.1 42.424242 +82.1 24.242424 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -192.1762039999635 +# MSLevel = MS2 +# IonizedPrecursorMass = 458 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +84 4.854369 +98.1 33.009709 +123.3 9.708738 +136 10.679612 +153.8 10.679612 +177.8 3.883495 +189.1 8.737864 +190.2 2.912621 +194.6 4.854369 +215.3 30.097087 +230.3 18.446602 +241.8 3.883495 +267.2 4.854369 +269.2 6.796117 +272.6 3.883495 +283.4 86.407767 +285 2.912621 +298.5 13.592233 +300.7 12.621359 +324.3 11.650485 +328.5 6.796117 +334.6 3.883495 +335.6 5.825243 +337.4 100 +352.4 52.427184 +353.4 24.271845 +363.7 8.737864 +364.6 6.796117 +365.2 6.796117 +367.3 7.76699 +368.3 2.912621 +380.6 5.825243 +395.2 4.854369 + +# SampleName = 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine +# InChI = InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 +# InChIKey = PLRACCBDVIHHLZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -127.72547999998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000010000000000001100000000110000001000011100000000001100110100110000011000000011000001101101001011010111101000000000000000000000000000 +43.3 0.622951 +44 100 +55.4 1.344262 +61.3 0.098361 +66.9 0.262295 +69.1 1.278689 +69.5 0.098361 +72.6 0.163934 +81.1 1.934426 +83.1 0.229508 +84.9 0.098361 +90.9 0.655738 +95 0.196721 +97.4 0.163934 +98.9 4.459016 +103.2 0.196721 +111.3 0.95082 +111.5 0.098361 +117.2 0.295082 +130.1 0.295082 + +# SampleName = NICOTINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) +# InChIKey = DFPAKSUCGFBDDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001010000000000010000110000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +39.2 0.009037 +40.9 0.025305 +55.1 0.265698 +59.1 0.027112 +61.2 0.028919 +63.3 0.025305 +69.3 0.012652 +72.9 0.124715 +74.1 0.075914 +77.3 0.010845 +79.2 0.065069 +79.9 0.180747 +88 0.027112 +91.1 0.036149 +92.6 0.005422 +95.9 0.059646 +104.9 0.583812 +105.9 0.283773 +123.1 100 +140.9 0.023497 + +# SampleName = Amiloride +# InChI = InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) +# InChIKey = XSDQTOBWRPYKKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.16155599997319 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000000011110001001000010010110000100110010000001011110001000010111010100101000101100001110011111000000000000000000000000000 +42.9 0.459888 +60.1 43.944813 +61.1 0.255493 +69 1.532959 +74.1 0.35769 +83.1 1.890649 +86 3.219213 +87.3 0.306592 +91.4 7.256004 +92.8 0.255493 +94.3 0.204394 +94.9 0.510986 +97.9 0.408789 +98.7 0.562085 +100.3 2.96372 +101.2 0.562085 +105.9 0.562085 +107.3 0.35769 +111.1 0.204394 +112.1 4.292284 +116.2 10.781809 +119.1 1.328564 +124.2 1.379663 +124.7 1.226367 +137.9 0.204394 +138.8 0.153296 +143.2 21.921308 +144.5 0.153296 +149.2 0.35769 +153.5 0.255493 +157.2 0.255493 +159.8 0.204394 +161.2 8.073582 +165.8 0.510986 +171 100 +188 0.204394 +189.1 7.920286 +196.2 0.562085 +198.4 0.510986 +213.5 0.459888 +230.1 2.96372 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +41.1 0.002247 +45.3 0.001123 +54.8 0.00337 +59.2 0.011233 +70.7 0.007114 +72.7 0.019471 +73.3 0.014978 +76.8 0.006366 +79.9 0.03033 +81.2 0.005242 +81.4 0.001123 +84.3 0.098105 +86 0.00337 +89 0.004868 +90.2 0.004493 +91 0.003744 +93.8 0.004868 +99 0.046057 +102.3 0.002621 +104.7 0.00337 +105.5 0.009736 +106 0.562416 +108.3 0.00337 +109.1 0.001498 +113.2 0.017973 +114.4 0.026586 +115 0.008238 +116.5 0.004119 +117 0.176738 +117.8 0.007489 +120.3 0.180482 +128.4 0.014978 +130.2 0.778096 +131 0.005617 +132 1.442736 +145 0.014978 +146.1 0.085373 +161.9 0.001872 +163.3 100 +164.2 0.008987 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -192.1762039999635 +# MSLevel = MS2 +# IonizedPrecursorMass = 458 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +74 2 +97.9 2.5 +125.9 6 +135.8 10.5 +137.8 2.5 +150 2.5 +154.3 26 +164.9 5 +170.3 3 +176.9 1.5 +192.7 2 +203.9 3 +215.2 2.5 +218.1 4.5 +220.1 5 +230.4 4 +268.9 1.5 +282.1 3 +283.3 12.5 +292.8 1 +298.5 9.5 +300.7 8.5 +307.5 4 +309.6 2.5 +311.1 3 +324.7 3 +337.4 26.5 +340.2 5.5 +350.1 2.5 +352.5 100 +353.5 14.5 +363.4 4 +365.4 4 +367.5 7.5 +368.6 8.5 +377.5 3.5 +381.4 8 +395.6 13 +396.2 11 +413.8 5.5 +423.6 11 +441.6 95 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 +# InChIKey = AVKUERGKIZMTKX-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.90308800001503 +# MSLevel = MS2 +# IonizedPrecursorMass = 350 +# NumPeaks = 42 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +72.2 3.932584 +87 1.123596 +90.1 100 +102.5 1.404494 +111.5 1.404494 +116.2 3.932584 +117.3 2.52809 +118 3.089888 +127.2 3.932584 +129.3 1.966292 +130.4 1.404494 +133 7.303371 +134.2 3.651685 +135.1 1.685393 +145.5 1.966292 +163.3 42.696629 +170.9 8.707865 +176.1 3.932584 +180.3 3.932584 +185.6 0.561798 +193.9 0.561798 +200.4 1.404494 +207.5 0.842697 +218.7 1.966292 +224.5 1.404494 +227 1.966292 +242.8 3.089888 +244.3 1.123596 +263.2 1.966292 +268.5 0.842697 +272.7 1.123596 +292.5 6.741573 +301.7 1.123596 +307.8 1.123596 +318.5 2.247191 +333.6 1.123596 +350.4 1.404494 +407.6 2.247191 +425.6 1.123596 +426.6 2.247191 +439.4 1.404494 +439.7 1.404494 + +# SampleName = N1-Acetylspermine +# InChI = InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) +# InChIKey = GUNURVWAJRRUAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -233.58751599997163 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +30.2 0.311526 +41.3 0.118677 +55.2 0.578549 +56.3 0.326361 +56.9 0.163181 +58.3 10.295208 +66.9 0.296692 +67.8 0.326361 +69 0.563715 +70.2 2.774069 +72.2 29.728527 +79.1 0.652722 +80.2 0.474707 +82.4 0.54888 +84.2 100 +91.4 0.089008 +92.3 0.296692 +93.3 0.252188 +96.4 0.19285 +98.3 0.652722 +100.2 25.752856 +106.2 2.833408 +109.1 0.103842 +110.5 0.578549 +112.2 25.856698 +119.2 0.059338 +120.3 2.7444 +121 0.637888 +127.3 0.118677 +129.8 0.074173 + +# SampleName = 3-Methylguanine +# InChI = InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) +# InChIKey = XHBSBNYEHDQRCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.33584399997994 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010000000000010000000001011110010100000011011110010001100010100001011110001100010101010100111000101100001110111111000000000000000000000000000 +41.3 35.211268 +42 8.450704 +45 100 +53.1 8.450704 +67.2 33.802817 +69.3 47.887324 +71.1 14.084507 +73.3 30.985915 +77.3 25.352113 +79.9 16.901408 +90.7 5.633803 +95 8.450704 +102.4 4.225352 +149.1 7.042254 + +# SampleName = 5-Methylcytosine +# InChI = InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) +# InChIKey = LRSASMSXMSNRBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.18784399999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000010010000000000000000000001111010000000000000000111000000100010100001011110001100010100010100110000101100001110110111000000000000000000000000000 +55.2 0.444642 +71 0.266785 +73 0.400178 +81 1.556247 +82 0.444642 +83.1 7.336594 +90.7 0.400178 +94.1 0.489106 +108 10.36016 +109.2 17.385505 +126.2 100 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +44.9 26.488095 +62.7 2.083333 +72.1 1.488095 +73.3 2.083333 +78.2 7.738095 +80 7.738095 +86.7 1.190476 +89.1 31.547619 +96.1 4.464286 +106.2 3.571429 +107 15.47619 +124.1 100 + +# SampleName = Metaraminol +# InChI = InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1 +# InChIKey = WXFIGDLSSYIKKV-RCOVLWMOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000110000000010001100010000000100011000101110001111111111000000000000000000000000000 +41.9 1.919561 +44.9 12.61426 +55.2 2.285192 +56.1 6.124314 +58.4 0.365631 +67.3 1.279707 +69.3 1.919561 +72.8 1.371115 +74.6 0.274223 +77 4.844607 +79.1 16.91042 +81 11.334552 +85.9 3.382084 +89 4.204753 +91 8.683729 +94 2.3766 +95.2 3.747715 +96.4 0.639854 +98.5 0.457038 +103 14.990859 +105.2 100 +106.6 1.279707 +107.2 5.575868 +109 20.201097 +114.9 4.936015 +117.1 1.462523 +117.9 1.919561 +122.4 1.096892 +123.1 1.462523 +131.1 1.279707 +132.1 1.919561 +133.1 18.921389 +135.1 5.484461 +136.1 6.215722 +150.2 30.804388 +151.5 0.365631 + +# SampleName = Agmatine +# InChI = InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) +# InChIKey = QYPPJABKJHAVHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.12244799997552 +# MSLevel = MS2 +# IonizedPrecursorMass = 131 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110010000001010000001000100001100101011010010000000000000000000000000000000 +40.4 0.010039 +45.7 0.012907 +59.1 0.044459 +60.1 3.325828 +66.3 0.022947 +66.6 0.004302 +70.7 0.031552 +71.9 6.823756 +74.3 0.040157 +77.1 0.018644 +81 0.123338 +85.1 0.007171 +87.8 0.012907 +89.2 0.090352 +89.5 0.007171 +97.1 0.279662 +98.7 0.283965 +99.4 0.027249 +101.8 0.041591 +113.3 0.114733 +114 17.714802 +131 100 + +# SampleName = NICOTINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) +# InChIKey = DFPAKSUCGFBDDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001010000000000010000110000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +26.8 0.632911 +44.1 1.898734 +50.2 0.759494 +51 13.670886 +51.9 13.291139 +53.1 63.291139 +67.9 1.772152 +78.1 100 +79.2 14.050633 +80 100 +96.2 3.924051 +123 0.506329 + +# SampleName = Norvaline +# InChI = InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = SNDPXSYFESPGGJ-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101100100011001000010000000100000001100100111111110010000000000000000000000000000 +30.2 1.814396 +41.2 0.386675 +43 0.862582 +44.1 0.475907 +44.4 0.237954 +46.2 0.416419 +49.1 0.059488 +53.3 0.178465 +55.2 13.533611 +58.2 0.535396 +59 1.48721 +61.5 0.059488 +72.1 100 +83.2 5.562165 +86.1 0.178465 +99.2 0.089233 +100.4 0.208209 +101.3 1.189768 +118 0.208209 + +# SampleName = Loperamide +# InChI = InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +# InChIKey = RDOIQAHITMMDAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.33197600000221 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011000000000111001011000110100110011011100001100110011111001010011100111101111011111111111111000000000000000000000000000 +266.5 0.780426 +343.6 0.012053 +344.4 0.036159 +357.5 0.030132 +363.1 0.00904 +371.1 0.015066 +401 0.00904 +417.5 0.033146 +445.1 0.048212 +477.5 100 + +# SampleName = 5-Methylcytosine +# InChI = InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) +# InChIKey = LRSASMSXMSNRBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.18784399999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000010010000000000000000000001111010000000000000000111000000100010100001011110001100010100010100110000101100001110110111000000000000000000000000000 +19.4 7.142857 +54 58.035714 +56.1 82.142857 +69 7.142857 +71 21.428571 +76.9 5.357143 +81 100 +83.2 56.25 +108.2 23.214286 +109.4 90.178571 + +# SampleName = Neomycin +# InChI = InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2 +# InChIKey = PGBHMTALBVVCIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +39.8 0.240529 +56.2 0.300661 +59.8 0.240529 +68.3 0.901984 +72.9 4.99098 +73.3 1.142514 +77.7 0.180397 +80.2 21.106434 +80.8 0.360794 +82.2 3.968731 +83.1 0.962117 +84.1 4.20926 +85.3 1.56344 +86 2.465424 +90.4 0.541191 +95.2 0.300661 +96.3 5.532171 +97.1 5.953097 +98 22.188815 +100.2 0.481058 +101.2 1.623572 +105.1 1.743836 +106.8 0.901984 +108 7.215875 +109 2.705953 +112 0.481058 +112.9 0.481058 +114 68.009621 +115.4 1.022249 +116.2 0.180397 +120.8 7.636801 +123.3 0.661455 +125 23.87252 +126.2 8.899579 +127.4 0.180397 +128.9 0.300661 +132 1.383043 +133.9 2.405292 +134.3 1.503307 +135.7 0.300661 +137.9 2.766085 +143.1 20.865905 +144 5.7727 +145.1 0.420926 +146.6 0.841852 +148.9 0.300661 +151.1 0.721587 +156.1 0.360794 +161.2 100 +161.9 1.022249 +163.3 56.223692 +171.1 0.901984 +175.3 0.300661 +179 1.864101 +186.9 0.721587 +188.1 0.360794 +189 0.541191 +190.3 0.240529 +193.3 14.732411 +202.4 0.481058 +203.1 13.65003 +205.6 0.78172 +209.1 0.180397 +211.2 1.082381 +221.5 0.420926 +222.8 0.120265 +239.3 0.240529 +241.5 1.984366 +245.7 0.661455 +248.4 1.56344 +252.5 0.360794 +257.7 2.345159 +259.6 3.066747 +270.4 0.601323 +273.9 1.022249 +275.6 1.623572 +276.3 0.420926 +277.6 3.547805 +288.4 1.262778 +291.5 1.022249 +293.4 23.571858 +295.4 23.87252 +306.5 0.240529 +308.8 0.901984 +323.7 1.924233 +402.5 0.360794 +420.7 3.126879 +438.7 0.78172 +455.5 18.701143 +456.6 0.360794 + +# SampleName = 2-Amino-2-(hydroxymethyl)-1,3-propanediol +# InChI = InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 +# InChIKey = LENZDBCJOHFCAS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100000000010001000010000001100000010100101011111010010000000000000000000000000000 +30.2 6.132879 +38.9 2.044293 +40.9 11.413969 +43.9 1.362862 +45.1 2.385009 +56.1 100 +57.2 99.318569 +58.1 1.703578 +67.9 3.577513 +69 10.732538 +74 13.62862 +77.7 7.325383 +78.2 4.940375 +86 1.022147 +93.4 0.681431 +95.2 1.022147 +95.9 1.192504 +104.1 2.555366 +105 12.947189 +105.8 1.53322 +107.2 2.725724 +122.1 1.703578 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.83790799998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +45.2 3.137255 +50 21.568627 +57.1 2.352941 +68.6 2.352941 +69.2 17.254902 +73 2.352941 +73.9 25.490196 +78.7 2.352941 +81.3 33.72549 +83.2 14.509804 +85.3 4.705882 +88.9 14.117647 +89.2 11.764706 +93.3 8.235294 +95.1 49.019608 +99.2 4.313725 +101.7 2.352941 +106.9 39.607843 +109.1 21.568627 +111.7 3.529412 +112.1 9.019608 +113.2 10.588235 +121.2 65.098039 +122.3 21.960784 +129.9 5.490196 +133.1 9.411765 +135.2 28.235294 +137.1 8.627451 +139.2 52.54902 +147.8 5.882353 +149.3 7.058824 +151.2 2.352941 +152.3 5.882353 +162.9 100 +167 7.843137 +177.1 57.254902 +195.2 62.745098 +212.1 69.803922 + +# SampleName = Metronidazole +# InChI = InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 +# InChIKey = VAOCPAMSLUNLGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -71.66714799998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 172 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000010000001010000110001010110110100000000111100101010001101100010111110101000101101111100101011101001011111111011000000000000000000000000000 +40.8 0.317965 +42.9 2.146264 +45.1 7.074722 +54.9 1.351351 +56.3 4.848967 +57.2 1.828299 +58.1 0.317965 +60.3 0.794913 +66.9 4.372019 +69.2 2.702703 +71.2 1.748808 +72.4 0.476948 +76.9 0.715421 +79 2.066773 +80.6 1.192369 +81.1 11.128776 +82.2 100 +83.3 1.90779 +91.2 19.475358 +92 0.715421 +94.3 1.112878 +95 5.246423 +96.1 0.556439 +97.7 3.100159 +99 0.874404 +99.4 0.397456 +107.2 0.476948 +109.1 6.677266 +111 9.141494 +113.4 0.63593 +119.3 12.400636 +128.3 56.518283 +137.2 15.977742 +140.4 0.397456 +172 0.556439 + +# SampleName = Methimazole +# InChI = InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) +# InChIKey = PMRYVIKBURPHAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.44519199999729 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010100100001001000000000100000100000001110000000000000010000101000101000001010111001000000000000000000000000000 +55.4 0.424178 +57.2 4.772004 +70.7 1.219512 +74.1 4.029692 +82.4 0.583245 +82.9 2.757158 +88.2 5.249205 +100.1 0.265111 +113 0.371156 +115.1 100 + +# SampleName = N-METHYL-2-PYRROLIDONE +# InChI = InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 +# InChIKey = SECXISVLQFMRJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 100 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110000011001000100000001011100111100110000111001000011000010001101001111010110011000000000000000000000000000 +41.8 0.028021 +44.1 0.042032 +55.2 0.077058 +56.2 0.070053 +58.1 2.830123 +68.9 3.85289 +70 0.224168 +71 0.336252 +71.9 0.2662 +80 0.049037 +82.3 0.966725 +83.1 0.294221 +97.9 1.022767 +100 100 + +# SampleName = NOREPINEPHIRINE +# InChI = InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 +# InChIKey = SFLSHLFXELFNJZ-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000000010000100010000000110000000010001100011000001100011010101111011111011111000000000000000000000000000 +78.3 6.194196 +79.2 0.279018 +91.2 0.669643 +93.1 0.725446 +95.1 1.618304 +102.4 0.279018 +105.9 0.613839 +106.8 1.116071 +108 0.502232 +108.9 0.558036 +109.9 0.334821 +120.6 0.390625 +131.5 0.78125 +134.9 4.910714 +138 0.837054 +152.2 100 +153.3 89.0625 +170.3 33.537946 +171.7 0.223214 + +# SampleName = N-Methylanthranilate +# InChI = InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) +# InChIKey = WVMBPWMAQDVZCM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000001000100000000000000100000000011001000010101000100001000101100101111111111000000000000000000000000000 +41.1 0.106129 +43 0.159193 +44.8 10.891483 +54.9 0.119395 +57.1 0.265322 +59.1 12.921199 +62.7 0.039798 +72.1 0.092863 +73 100 +73.9 0.384717 +76.8 0.305121 +78.9 0.278588 +80.9 0.305121 +84.9 0.053064 +87.3 0.039798 +89 31.427434 +91.3 2.01645 +98.8 0.278588 +101.7 0.053064 +103.3 0.079597 +105 0.212258 +106.1 2.135845 +107.2 0.994959 +108.9 0.119395 +116.1 1.870523 +117.1 5.863624 +119.9 0.159193 +131.8 0.066331 +133.9 27.4078 +135.1 12.244627 +152.1 0.795967 + +# SampleName = Norvaline +# InChI = InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = SNDPXSYFESPGGJ-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101100100011001000010000000100000001100100111111110010000000000000000000000000000 +29.2 5.371901 +30.2 22.727273 +39.3 6.198347 +41.2 6.61157 +42.1 4.132231 +42.9 38.016529 +44.1 16.115702 +44.9 4.958678 +53 6.61157 +55.1 85.123967 +57.4 2.479339 +57.9 7.024793 +59.3 9.504132 +61.8 0.826446 +67.3 2.066116 +72 100 +83.4 3.305785 +204.9 3.305785 + +# SampleName = 4,4'-Methylene bis(o-chloroaniline) +# InChI = InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 +# InChIKey = IBOFVQJTBBUKMU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.029743999975835 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000100000000010010000010111000000101100101100011010011101000000000000000000000000000 +38.6 0.451807 +42.8 0.60241 +57 1.506024 +58.2 0.60241 +65 2.259036 +69 0.903614 +71.1 0.753012 +76.9 3.76506 +78.4 1.204819 +79.8 1.807229 +84.2 0.903614 +91.9 4.216867 +94.3 0.60241 +98.7 0.301205 +104.1 66.566265 +106.4 1.054217 +112.8 2.108434 +115.2 1.204819 +117.4 3.012048 +117.8 0.60241 +121.2 1.957831 +123.2 0.451807 +127.2 1.355422 +128.9 0.60241 +130.2 1.054217 +138.9 0.451807 +140 84.487952 +141.2 6.626506 +142.7 3.012048 +151.1 8.584337 +152.3 5.271084 +153.3 5.722892 +154.1 2.409639 +155.9 1.355422 +164.3 2.409639 +165 0.451807 +166.7 1.506024 +167.4 12.650602 +168.1 33.73494 +169 4.518072 +178.3 10.993976 +179.2 11.746988 +180.3 26.506024 +182 0.753012 +186.9 0.60241 +190.1 2.861446 +192.5 1.355422 +193.3 2.710843 +194.5 8.433735 +195.2 100 +196.2 31.174699 +197.1 1.355422 +202.5 0.451807 +214.2 16.566265 +216 1.957831 +216.3 2.861446 +229.4 1.054217 +231 35.692771 +267.2 4.36747 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -192.1762039999635 +# MSLevel = MS2 +# IonizedPrecursorMass = 458 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +120.5 0.673725 +150.1 1.05871 +154 1.924928 +191.7 0.288739 +196.9 0.577478 +218.5 0.866218 +240 0.481232 +283.4 0.481232 +309.6 0.673725 +328.3 0.288739 +352.7 3.272377 +353.8 5.774783 +365 0.481232 +368.3 0.866218 +380.5 1.154957 +394.8 0.769971 +396.2 1.443696 +396.6 0.192493 +423.4 3.368624 +441.7 100 +458.6 0.866218 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +38.9 0.015513 +40.6 0.026372 +44.1 0.299401 +46 0.013962 +55 0.017064 +57.9 0.026372 +70.1 0.156681 +71.8 0.018616 +74.1 0.01241 +78 0.020167 +79.2 0.021718 +80.2 4.197822 +81 0.015513 +81.9 0.07136 +84.2 8.957215 +87.8 0.010859 +89.1 0.021718 +91.2 0.043436 +92.1 0.147374 +94.1 1.006795 +95.9 0.027923 +99 0.026372 +100 0.031026 +102.9 0.044988 +103.8 0.01241 +105.5 0.497968 +106.1 32.018864 +108.2 0.041885 +110 0.029475 +113.6 0.015513 +114.4 0.063603 +115.3 0.653098 +117.2 9.959356 +118.3 0.077565 +119.2 0.052744 +120.2 11.31054 +128 0.054296 +130.1 47.386057 +132.1 69.755825 +134.2 0.195464 +144 0.01241 +146.3 0.201669 +161.3 0.010859 +163.3 100 + +# SampleName = 4-METHYL-5-THIAZOLEETHANOL +# InChI = InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 +# InChIKey = BKAWJIRCKVUVED-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -47.76090799998656 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001110000100000001000000010001100100010101100001000001000011100001001001001011100111011000000000000000000000000000 +40.9 0.021839 +44.7 0.080078 +53.1 0.070371 +55.2 0.264499 +56.9 0.031546 +57.3 0.012133 +59 0.337297 +65.1 2.39505 +65.9 0.031546 +67.1 0.111623 +67.9 0.385829 +69.1 0.155302 +70 0.317884 +71.1 0.708566 +71.9 1.186605 +72.8 0.880854 +79 0.046105 +80 1.519049 +81 1.074982 +82.2 0.165008 +83.9 0.09949 +85 1.334628 +86.1 1.045863 +87.3 0.55569 +89.2 0.012133 +91.6 0.016986 +92.2 0.046105 +93 0.077651 +94.2 0.019413 +96 0.072798 +97 0.725552 +98 2.082019 +98.9 4.588692 +99.9 0.080078 +102.1 0.01456 +109.2 0.021839 +109.9 0.019413 +111.1 0.01456 +112.1 8.502791 +113.1 100 +114.2 2.188789 +115.3 0.012133 +124 0.048532 +126.1 21.771415 +127.3 0.009706 +143.1 0.019413 +144.1 16.090755 + +# SampleName = Methimazole +# InChI = InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) +# InChIKey = PMRYVIKBURPHAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.44519199999729 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010100100001001000000000100000100000001110000000000000010000101000101000001010111001000000000000000000000000000 +55.3 1.351351 +56 15.765766 +57.1 74.324324 +58.9 4.504505 +68.8 5.405405 +71 11.711712 +72.3 1.351351 +74.2 26.126126 +81.3 11.261261 +82.3 9.459459 +82.9 22.522523 +88.1 36.486486 +99.9 12.612613 +115.1 100 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +40.9 0.064748 +45.3 0.035317 +55 0.512096 +59 0.341397 +61.3 0.029431 +67.3 0.041203 +69.2 7.434222 +71.3 0.123609 +72.2 0.100065 +72.9 0.423804 +79.1 0.058862 +83.2 0.182471 +86.2 100 +87.2 0.023545 +97.1 1.018306 +100 0.258991 +114.2 0.100065 +115.1 1.436223 +132.1 0.517982 + +# SampleName = Benzamidine +# InChI = InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) +# InChIKey = PXXJHWLDUBFPOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000000000000010010000000010000000000101000101100001010011101000000000000000000000000000 +38.9 0.004141 +43.3 0.007099 +60.6 0.004141 +61.2 0.03372 +61.6 0.002366 +62.9 0.347253 +72 0.005324 +73.5 0.005916 +77 0.166823 +78.3 0.002958 +83.3 0.004733 +84.9 0.018339 +86.1 0.002958 +89.1 0.017747 +104.1 2.198283 +121 100 +122.4 0.004733 +138.8 0.004733 +185.1 0.003549 +199 0.001775 +221.4 0.001775 + +# SampleName = 2-Amino-2-(hydroxymethyl)-1,3-propanediol +# InChI = InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 +# InChIKey = LENZDBCJOHFCAS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100000000010001000010000001100000010100101011111010010000000000000000000000000000 +36.3 0.060521 +45.7 0.009311 +50 1.131285 +54.3 0.023277 +56 0.335196 +56.8 0.065177 +62.9 0.307263 +68.1 0.046555 +69 0.270019 +72.7 0.074488 +73.8 0.060521 +76.3 0.037244 +77 0.027933 +81.2 0.074488 +86.1 0.083799 +87.3 0.577281 +90 0.195531 +104.1 16.336127 +104.9 5.176909 +122.2 100 + +# SampleName = Myosmine +# InChI = InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 +# InChIKey = DPNGWXJMIILTBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010010000000000001010100000000001100000111100000011000000011000101001001001011010011101000000000000000000000000000 +68.8 0.197849 +73.6 0.077419 +80 0.129032 +82.8 0.068817 +84 0.137634 +88.2 0.154839 +91.4 0.086022 +93.1 0.068817 +94.1 0.034409 +102.3 0.034409 +103.1 0.034409 +104.1 1.066667 +105.3 1.634409 +105.6 0.103226 +107 0.051613 +117.7 0.060215 +118.2 0.464516 +119.4 0.12043 +120.1 1.376344 +127.9 0.051613 +130 2.064516 +132 0.283871 +145.1 1.625806 +147.1 100 + +# SampleName = 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine +# InChI = InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 +# InChIKey = PLRACCBDVIHHLZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -127.72547999998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000010000000000001100000000110000001000011100000000001100110100110000011000000011000001101101001011010111101000000000000000000000000000 +43.4 0.715421 +44.1 100 +54.9 0.794913 +57.2 0.291468 +59.1 0.18548 +68.9 2.09327 +70.7 0.370959 +73.9 0.63593 +74.8 0.18548 +79.2 0.317965 +81.1 0.768415 +83.1 0.768415 +91.3 0.370959 +93.2 0.370959 +95.2 0.741918 +95.8 0.18548 +97.1 0.874404 +98.9 6.465289 +111.2 7.551669 +114.3 0.238474 +117.1 0.132485 +118.1 0.317965 +118.4 0.052994 +121.3 0.158983 +130.4 0.079491 +131.8 0.45045 +138.8 0.794913 +145.1 0.105988 +157 0.052994 +174 0.397456 + +# SampleName = 2-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 +# InChIKey = GXIURPTVHJPJLF-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.215193999991925 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +38.8 3.558719 +79 3.558719 +82.5 1.779359 +93.1 3.558719 +93.9 2.846975 +96.2 1.067616 +99.2 3.558719 +104.9 100 +108.5 2.491103 +109.4 3.558719 +110.1 5.338078 +115.2 3.914591 +119.4 1.423488 +123.1 3.202847 +124.2 6.405694 +133.9 4.270463 +150.9 2.846975 +152.3 26.690391 +170.3 12.811388 +187.1 3.558719 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +41.1 2.800249 +45 6.285003 +53.1 9.14748 +54.9 0.435594 +57.4 0.311139 +59 0.248911 +65.1 19.166148 +67 78.158058 +67.6 1.1201 +72.7 0.497822 +77 23.83323 +77.7 4.480398 +79.1 13.316739 +79.8 0.435594 +80.9 3.982576 +82.9 0.186683 +84.5 0.186683 +88.7 0.186683 +90.8 2.053516 +91.8 1.92906 +93.2 9.70753 +94.1 100 +95.1 2.302427 +95.4 0.622278 +106.1 19.912881 +107.9 1.493466 +109.1 2.240199 +110.5 0.684505 +119.8 0.56005 +122.1 18.419415 +135.7 1.680149 +138.4 1.182327 +148.4 2.924704 +150.1 14.872433 + +# SampleName = Methionine sulfoximine +# InChI = InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 +# InChIKey = SXTAYKAGBXMACB-DPVSGNNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -64.13924399998905 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001000101100000101000100000001001010101101110000001010000001100111110011101000111000101100100011100101111111110010000000000000000000000000000 +54.8 0.040453 +56.2 0.06068 +62.9 0.235976 +72 0.653991 +73 0.323625 +73.7 0.559601 +76.9 0.168554 +80.1 3.411543 +80.9 0.101133 +83.8 0.114617 +84.2 0.114617 +88.1 0.074164 +90.6 0.188781 +91.3 0.249461 +99.1 0.047195 +100.1 0.707929 +100.5 0.101133 +101.9 23.847087 +104.9 0.074164 +107.6 0.053937 +108 0.209008 +110 0.047195 +113.3 0.020227 +114.9 0.080906 +117.3 0.235976 +118.7 0.06068 +119.9 0.222492 +120.9 1.105717 +125.3 0.040453 +126.3 0.094391 +131 0.182039 +131.7 0.094391 +135 0.107875 +136.2 0.047195 +144.8 0.06068 +146.4 0.101133 +146.9 0.026969 +149 0.391046 +163.3 4.98247 +164.3 8.623247 +167.2 0.033711 +181.1 100 + +# SampleName = 3-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) +# InChIKey = OSJPPGNTCRNQQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.215193999991925 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011000000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +78.6 21.428571 +80.8 71.428571 +81.9 71.428571 +91.9 42.857143 +93.2 71.428571 +105.2 100 +106.4 21.428571 +108.9 35.714286 +114.7 28.571429 + +# SampleName = 2-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 +# InChIKey = GXIURPTVHJPJLF-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.215193999991925 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +50.4 0.757576 +73.1 2.813853 +78.6 0.541126 +80.2 0.21645 +82.8 0.324675 +87.4 0.757576 +90.6 0.974026 +104.9 100 +106.5 0.649351 +109.3 0.541126 +111.1 0.649351 +123.3 2.380952 +124 2.813853 +126.9 1.082251 +128.6 0.4329 +132.1 9.307359 +134 1.731602 +137.1 10.606061 +150.8 2.705628 +151.9 5.411255 +154.5 1.298701 +155 7.900433 +169.3 6.060606 +170.2 35.497835 +186.9 44.91342 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.94864399999483 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +85.1 0.014782 +85.9 0.035476 +90 1.637793 +91.1 0.233548 +94.3 0.008869 +97.8 0.011825 +102.8 0.02365 +104.2 0.165553 +115.9 0.183291 +124.4 0.044345 +131.6 0.014782 +140.9 0.032519 +143.1 0.044345 +145.5 0.020694 +147.3 0.020694 +148.2 0.065039 +156 0.017738 +156.9 0.020694 +160.2 0.035476 +162.1 0.067995 +167.1 0.017738 +169.9 0.044345 +170.4 0.017738 +172 0.038432 +174.2 0.038432 +184.1 0.585349 +185.2 0.378407 +188 0.165553 +190.1 0.014782 +202.2 3.124815 +203.3 1.39242 +220.3 100 +238.4 0.017738 +247.2 0.257199 +248.6 0.035476 + +# SampleName = Na-Benzenolarginine ethylester +# InChI = InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) +# InChIKey = YQDHCCVUYCIGSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -176.4665639999521 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 112 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001110010000100010100111101001110011001010010000001100101011101101111111111111000000000000000000000000000 +42.8 0.036914 +44.6 0.006921 +55.4 0.084209 +56.3 0.008075 +57.1 0.018457 +57.4 0.006921 +59.2 0.012689 +60 0.271084 +68.1 0.080748 +69.2 0.036914 +70 8.637774 +71.1 6.872844 +72 1.494999 +73.2 0.23417 +74 0.020764 +75.1 0.014996 +77.2 2.375157 +78.1 0.012689 +79.1 0.19495 +80.2 0.104973 +80.8 0.07152 +82.2 0.039221 +83.9 0.018457 +85.4 0.264163 +86.2 0.057677 +87 0.038067 +88.3 0.043835 +89.1 0.010382 +90.9 0.01615 +95 4.061646 +96.2 0.111894 +97.2 0.988591 +97.9 1.190462 +99 1.593051 +100 0.009228 +100.9 0.009228 +102 0.098052 +102.8 0.054217 +104.1 1.332349 +105.1 100 +105.6 0.507562 +106.2 0.031146 +107.7 0.003461 +110.2 0.054217 +111.3 0.031146 +112.3 0.951678 +113.2 3.216094 +114 1.215841 +115.3 0.16265 +116.2 0.19841 +117.1 0.084209 +121 0.029992 +122.2 5.056005 +123.2 0.092284 +124.2 0.104973 +126 0.088823 +127 0.237631 +129.1 0.017303 +130.1 0.423352 +131 0.025378 +132.1 0.01615 +134.1 0.048449 +138.3 0.023071 +140.1 0.028839 +141.2 0.201871 +142.2 0.81902 +144.2 0.550243 +145.1 0.184568 +146.3 0.029992 +148.2 0.036914 +150.4 0.068059 +156.2 0.070366 +157.4 0.026532 +157.9 0.179954 +159.1 0.104973 +160.2 0.008075 +164.3 0.010382 +169.3 0.064599 +170.2 0.115355 +172.2 0.020764 +173.2 0.922839 +174.3 2.258649 +175.2 0.027685 +176.2 0.074981 +177.8 0.008075 +184.1 0.044988 +184.8 0.004614 +186.1 0.038067 +187.1 0.304537 +189.4 0.017303 +192.4 0.129197 +198.1 0.078441 +199.4 0.043835 +200.5 0.050756 +201.2 0.576774 +202.2 0.388746 +206.2 0.008075 +212.4 0.013843 +216.3 0.986284 +219.5 1.286207 +220.3 0.705972 +230.5 0.013843 +244.3 0.025378 +245.3 0.010382 +247.6 0.485644 +248.3 1.620736 +261.2 0.009228 +262.2 0.231863 +273.5 0.03576 +279.5 0.027685 +290.5 0.196103 +307.7 0.025378 + +# SampleName = Methionine sulfoximine +# InChI = InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 +# InChIKey = SXTAYKAGBXMACB-DPVSGNNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -64.13924399998905 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001000101100000101000100000001001010101101110000001010000001100111110011101000111000101100100011100101111111110010000000000000000000000000000 +36.4 0.429799 +40.9 0.358166 +44.3 2.22063 +44.9 1.575931 +46 1.647564 +56.2 100 +62.7 12.320917 +63.7 0.358166 +69.3 0.787966 +72 0.358166 +74.1 47.707736 +75.6 0.2149 +80.1 2.86533 +83.9 10.673352 +84.8 3.653295 +90.9 2.65043 +101.8 4.942693 +119.2 0.358166 +121 0.143266 + +# SampleName = D-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1 +# InChIKey = JDHILDINMRGULE-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +40.6 0.052138 +56.2 2.137643 +66 0.173792 +66.9 0.868961 +68 7.334029 +69 0.295447 +73.7 0.208551 +78.4 0.069517 +80 0.88634 +81.3 4.171011 +82.3 2.398332 +83.2 51.564129 +91.9 0.260688 +92.4 0.469239 +93.2 2.050747 +94 0.104275 +95 2.554745 +96.1 27.163712 +97.2 12.16545 +107 2.502607 +109.2 22.228015 +122.8 0.173792 +124.2 100 +125.1 2.676399 +134.8 0.173792 +153 0.22593 +170.4 0.521376 + +# SampleName = 5-(AMINOMETHYL)-3-ISOXAZOLONE +# InChI = InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) +# InChIKey = ZJQHPWUVQPJPQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000010000011000000010111000010110111100101000000010110001001110101100011000011100111000101111011111011011000000000000000000000000000 +30.1 2.777778 +39 25 +39.5 23.148148 +66.8 100 +68.1 63.888889 +96.1 1.851852 +98 36.111111 + +# SampleName = 2-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 +# InChIKey = GXIURPTVHJPJLF-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.215193999991925 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +81.2 100 +87.3 100 +91.7 57.142857 + +# SampleName = Na-Benzenolarginine ethylester +# InChI = InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) +# InChIKey = YQDHCCVUYCIGSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -176.4665639999521 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 119 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001110010000100010100111101001110011001010010000001100101011101101111111111111000000000000000000000000000 +60.3 0.245418 +68.3 0.013266 +70 4.932676 +71.1 4.149992 +72.1 0.689823 +73.1 0.210042 +77 0.254262 +79 0.044219 +80 0.132658 +81.2 0.039797 +82.3 0.072962 +83.3 0.015477 +84.3 0.015477 +85.1 0.172456 +86.3 0.042008 +86.8 0.030954 +88.2 0.030954 +89 0.035376 +95 6.210617 +96 0.061907 +97.2 1.147494 +98 2.376794 +99 1.36638 +102.2 0.336068 +104.1 0.893232 +105 100 +105.6 0.605806 +110.1 0.024321 +110.5 0.02211 +111.3 0.152557 +112.3 3.590617 +113.2 12.0918 +114.2 3.340777 +115.1 0.583696 +116.1 0.632338 +117.3 0.497468 +120.9 0.04643 +122.2 15.074399 +123.1 0.588118 +124.1 0.391342 +126.3 0.486414 +127.2 0.707511 +128.8 0.024321 +130.2 0.77384 +132.3 0.02211 +132.8 0.033165 +134.3 0.055274 +138.1 0.050852 +139.4 0.042008 +140 0.097283 +141.1 1.432709 +142.1 5.677773 +143.1 0.061907 +144.1 4.612085 +145 1.978819 +147 0.042008 +148 0.077384 +150.1 0.336068 +152.4 0.143713 +156.3 0.088439 +156.9 0.276371 +158.3 0.50189 +159.1 0.687612 +163.3 0.011055 +164.4 0.179089 +169.3 0.75173 +170.2 1.673705 +172.3 0.039797 +173.2 2.604524 +174.2 16.557961 +175 0.081806 +176.3 0.258684 +178.2 0.391342 +184.1 0.34049 +186.4 0.50189 +187.1 10.059917 +188.4 0.006633 +189.2 0.015477 +191.4 0.024321 +192.3 2.292777 +198.2 0.117181 +199.2 0.134869 +200.4 0.327224 +201.2 9.135731 +202.1 4.928254 +205.1 0.02211 +206.4 0.123814 +209.1 0.026532 +211.3 0.008844 +212.2 0.099494 +216.3 10.013487 +217.4 0.077384 +218.3 0.055274 +219.4 11.023901 +220.2 5.702094 +226.2 0.015477 +227.2 0.163612 +230.3 0.22773 +232.5 0.008844 +233.4 0.072962 +243.5 0.042008 +244.2 3.163899 +245.5 0.216675 +246.2 0.02211 +247.5 21.514957 +248.4 50.989409 +251.3 0.015477 +260.1 0.028743 +261.3 0.711933 +262.3 4.784541 +263.1 0.066329 +265.5 0.594751 +272.4 0.15919 +273.5 4.046077 +279.5 1.061266 +289.3 0.026532 +290.5 19.980543 +306.9 0.044219 +307.6 15.832762 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.471333999983017 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +61 9.090909 +72.4 18.181818 +77.2 42.424242 +84.2 9.090909 +88 33.333333 +89.9 39.393939 +90.2 33.333333 +91.2 54.545455 +117 39.393939 +118.2 100 +129.8 9.090909 + +# SampleName = N-Methylanthranilate +# InChI = InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) +# InChIKey = WVMBPWMAQDVZCM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000001000100000000000000100000000011001000010101000100001000101100101111111111000000000000000000000000000 +41.3 1.801802 +42.9 0.506757 +45 100 +55 0.563063 +56.9 0.731982 +59.2 25.619369 +69.8 0.225225 +73 76.295045 +77 9.966216 +78.1 1.914414 +79.2 16.047297 +80.8 0.506757 +84 0.168919 +88.1 0.900901 +88.9 6.531532 +91 29.842342 +95.1 0.900901 +98.6 0.281532 +103.6 0.337838 +105 2.252252 +106 28.716216 +116.3 20.608108 +132.1 1.407658 +134 20.157658 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.94864399999483 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +42.9 21.853389 +44.9 7.607192 +46.7 0.829876 +55.2 14.384509 +57.1 35.408022 +59 18.810512 +61.2 2.489627 +65.1 2.904564 +67 48.547718 +69 17.565698 +69.9 100 +72.2 94.744122 +72.9 18.948824 +73.8 12.171508 +77 0.968188 +78.9 5.117566 +81.1 10.650069 +83.1 8.713693 +85.4 28.907331 +90.1 56.70816 +91.3 11.065007 +93.8 2.904564 +94.9 34.301521 +96.1 17.704011 +96.8 3.042877 +97.9 54.080221 +99.2 2.074689 +103 3.319502 +106.3 0.829876 +107.2 1.244813 +108.9 0.829876 +110.1 0.968188 +112.3 3.042877 +113.2 5.947441 +114.3 0.691563 +116.2 1.106501 +119.1 0.55325 +120.3 1.106501 +124.3 30.705394 +128.8 1.106501 +141.8 1.244813 +142.1 6.362379 +146.4 0.691563 +149.4 0.414938 + +# SampleName = N-Methylanthranilate +# InChI = InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) +# InChIKey = WVMBPWMAQDVZCM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 152 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000001000100000000000000100000000011001000010101000100001000101100101111111111000000000000000000000000000 +46.2 0.01886 +59.1 0.682111 +72.8 4.334706 +77.1 0.210606 +83.9 0.01886 +87.8 0.044007 +88.9 4.344136 +91.3 0.072297 +91.5 0.02829 +93 0.02829 +98.7 0.059724 +102 0.047151 +105.7 0.031434 +106.8 0.062867 +107.3 0.034577 +115.9 0.053437 +117.2 4.362996 +119 0.012573 +120.1 0.273473 +122.4 0.015717 +134.1 4.127244 +135.1 100 +138.5 0.00943 +152.2 15.723132 +152.9 0.056581 +165.3 0.012573 + +# SampleName = META-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2 +# InChIKey = WZCQRUWWHSTZEM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 109 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.1 100 +65.7 2.70936 +81.7 2.463054 +92.1 88.669951 +93.2 9.852217 +107.1 1.231527 +107.9 5.665025 +109.3 8.866995 + +# SampleName = Piperacillin +# InChI = InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 +# InChIKey = IVBHGBMCVLDMKU-GXNBUGAJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -170.39520400010133 +# MSLevel = MS2 +# IonizedPrecursorMass = 518 +# NumPeaks = 1 +# MolecularFingerPrint = 000000010010000000100000000000000001100000000010000000000000000001000001011011101010110111110011110100001101011101011111111001101010100111111111111111001111111111111000000000000000000000000000 +187.2 100 + +# SampleName = META-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2 +# InChIKey = WZCQRUWWHSTZEM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 109 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +39 3.956835 +41.1 1.798561 +42.3 2.158273 +65.1 100 +65.8 5.035971 +79.6 4.316547 +91.9 11.510791 +93.1 7.194245 +106.6 1.079137 +108.2 3.597122 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.47516000000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 80 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80 100 +408.7 22.222222 + +# SampleName = 2-PYRIDINECARBOXYLIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) +# InChIKey = SIOXPEMLGUPBBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +45 5.648038 +63.3 0.297265 +73.7 0.356718 +78 100 +87.8 0.356718 +89.1 5.410226 +96.1 56.956005 +106.1 72.829964 +107.3 2.140309 +124.1 23.781213 + +# SampleName = Piperazine +# InChI = InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2 +# InChIKey = GLUUGHFHXGJENI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100100010000100000010100010000001100000101110000011010000011000100001101101011010010101000000000000000000000000000 +22.9 0.177242 +41 0.886211 +41.9 2.304147 +43.2 0.957107 +44 100 +54.9 0.744417 +56 3.190358 +56.8 0.708968 +58.3 1.949663 +68.2 1.276143 +69.3 0.744417 +70.1 20.950018 +85 7.763205 +87.2 49.379653 +181.4 0.460829 + +# SampleName = Methysergide +# InChI = InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 +# InChIKey = KPJZHOPZRAFDTN-ZRGWGRIASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -217.60310399997707 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001001111101111011110011001010000011101101100111001011111111111000000000000000000000000000 +72.5 0.686499 +89.8 0.915332 +98.9 1.601831 +102.9 0.686499 +148.9 0.686499 +168.4 0.915332 +173.6 1.144165 +182.2 3.89016 +194.2 38.901602 +196.4 6.636156 +205.1 2.517162 +206.3 10.297483 +207.2 11.212815 +208 9.839817 +211.3 12.585812 +221.3 15.102975 +222.3 100 +223.7 1.601831 +234.2 1.601831 +235.5 4.118993 +237.3 39.359268 +238 2.745995 +239.3 2.517162 +239.7 0.686499 +265.3 2.974828 +283.1 0.686499 + +# SampleName = Metaraminol +# InChI = InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1 +# InChIKey = WXFIGDLSSYIKKV-RCOVLWMOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000110000000010001100010000000100011000101110001111111111000000000000000000000000000 +46 0.364225 +50.1 3.905301 +60.8 0.080939 +68.2 1.052206 +73.2 0.222582 +75.5 0.121408 +78.2 3.318495 +82.1 2.266289 +89.2 1.537839 +91.4 0.38446 +95.8 0.161878 +100 0.182113 +100.7 0.182113 +102.4 0.060704 +104.9 0.222582 +107 0.445164 +107.9 0.627276 +108.2 1.679482 +109.4 0.627276 +114.9 0.121408 +119.3 1.679482 +122.8 0.38446 +131.8 1.760421 +133.3 1.578308 +135 0.161878 +136 4.815864 +138 0.101174 +150.2 71.16552 +151.2 41.036018 +168.2 100 + +# SampleName = Piperazine +# InChI = InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2 +# InChIKey = GLUUGHFHXGJENI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100100010000100000010100010000001100000101110000011010000011000100001101101011010010101000000000000000000000000000 +23.2 0.037047 +42.8 0.074094 +44 9.738026 +46.2 0.042339 +56.3 0.169357 +56.5 0.02117 +58.2 0.195819 +68.2 0.137603 +69 0.174649 +69.9 7.070654 +85.3 4.165123 +87.2 100 + +# SampleName = Piperazine +# InChI = InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2 +# InChIKey = GLUUGHFHXGJENI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100100010000100000010100010000001100000101110000011010000011000100001101101011010010101000000000000000000000000000 +28.8 5.188679 +39.2 2.358491 +42.2 19.339623 +44.2 100 +53.9 2.830189 +56 9.90566 +69.9 1.886792 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +50 0.539707 +68.4 0.77101 +71.3 0.925212 +77.1 0.77101 +78 19.892059 +79.9 1.233616 +80.6 0.616808 +81.9 1.310717 +84.5 0.848111 +85.4 0.308404 +87.1 0.77101 +89.9 1.310717 +96 0.385505 +98.3 0.539707 +100.2 0.77101 +100.8 0.848111 +104.9 0.462606 +105.8 4.548959 +109.7 0.462606 +111.9 0.539707 +113 0.848111 +115.3 2.467232 +117.9 1.464919 +118.4 1.464919 +120.3 0.77101 +127.1 1.696222 +128.3 4.009252 +129.3 2.852737 +130 1.002313 +130.6 0.308404 +133.6 0.77101 +133.9 0.77101 +135.5 0.308404 +137.8 1.54202 +138.8 1.387818 +139.2 0.462606 +142 4.163454 +143 0.848111 +146 100 +150.3 2.235929 +152 2.775636 +157 5.319969 +159.8 2.004626 +161.3 9.329221 +167.9 3.315343 +170.4 1.233616 +170.9 6.93909 +174.4 8.249807 +188.3 2.31303 +189.2 45.181187 +195.8 0.308404 +206.2 33.153431 + +# SampleName = D-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 +# InChIKey = AHLPHDHHMVZTML-SCSAIBSYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +44.6 0.644641 +70 100 +73.9 1.289283 +78.7 0.16116 +88.1 3.787268 +116.2 1.450443 + +# SampleName = ETHYL PARA AMINO BENZOATE +# InChI = InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +# InChIKey = BLFLLBZGZJTVJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100101000000011001000000101001000001000101101111111111111000000000000000000000000000 +29.3 0.044668 +40.9 0.781686 +43.3 0.201005 +44.9 2.322725 +55.3 0.067002 +57.1 0.100503 +59 1.395868 +63.3 0.044668 +64.9 0.926857 +67.2 0.65885 +69.3 0.078169 +73 14.840871 +74.8 0.067002 +77 26.778336 +77.8 0.122836 +84.4 0.368509 +87.1 0.134003 +88.9 0.111669 +92.2 19.821329 +93 4.79062 +94.1 66.309324 +95 2.747069 +102.9 0.078169 +105.4 0.111669 +110 0.424344 +120.1 100 +121 0.089336 +123.3 0.055835 +130.3 0.156337 +137.3 0.156337 +138.3 5.44947 +149.2 0.134003 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.94864399999483 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +44.8 0.095587 +57.4 0.462004 +59.1 0.398279 +59.3 0.143381 +66.6 0.238968 +69.2 1.832085 +69.9 0.207105 +71.1 0.127449 +72.1 9.160427 +72.9 0.81249 +75.6 0.063725 +80.7 0.27083 +83.3 0.414211 +85.2 6.037916 +86.4 0.605385 +87.2 2.405608 +90 100 +91.1 1.720567 +91.9 0.079656 +94.9 2.405608 +96.4 0.191174 +96.8 0.398279 +97.8 6.834475 +100.1 2.230365 +101.2 0.095587 +102.9 9.176358 +104 0.430142 +104.8 0.095587 +111.3 0.143381 +112 0.191174 +113.1 2.150709 +114.7 0.095587 +116.1 14.624821 +118.3 0.079656 +124.2 7.296479 +127.4 0.159312 +128.2 0.159312 +130.1 0.477935 +130.8 1.067389 +131.9 0.334555 +132.4 0.063725 +134.8 0.047794 +137.9 0.111518 +141.2 0.095587 +142.2 5.655568 +142.9 0.175243 +145 0.111518 +147.9 0.127449 +148.9 0.031862 +153.9 0.207105 +156.3 0.924008 +156.6 0.223036 +158.4 0.063725 +160.1 1.89581 +166.4 2.628644 +169.7 0.175243 +171.5 0.159312 +172.2 0.175243 +172.5 0.111518 +174.2 3.090648 +177.2 0.031862 +184.2 21.299984 +185.2 0.81249 +188.4 0.286761 +188.7 0.063725 +202.3 44.702884 +203.1 1.672774 +204.7 0.111518 +220.2 48.319261 +247.1 0.27083 +247.8 0.111518 + +# SampleName = Buformin +# InChI = InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) +# InChIKey = XSEUMFJMFFMCIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.02148000000147 +# MSLevel = MS2 +# IonizedPrecursorMass = 158 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000000011010101000001100000000100010100001101110110010000000010000001000100001100101011010110000000000000000000000000000000 +29 0.725338 +39.1 1.595745 +41.1 17.263056 +43.1 95.647969 +44.2 0.435203 +55.3 0.82205 +57.2 10.638298 +58.9 0.338491 +60.1 100 +68.1 42.021277 +69.8 0.193424 +85.1 8.123791 +116 0.145068 + +# SampleName = Baclofen +# InChI = InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) +# InChIKey = KPYSYYIEGFHWSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -62.93230399998606 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101001001100000000100110010000100000000011001000011010001100001000101101111111011111000000000000000000000000000 +50.2 0.765576 +63.8 0.686378 +67.9 1.531151 +78 3.458289 +80.8 0.263992 +81.1 0.290391 +82.3 3.009504 +84.7 0.079197 +92 0.184794 +92.2 0.105597 +96.5 0.92397 +96.9 0.158395 +98.7 0.079197 +105.8 0.211193 +110.5 0.765576 +110.7 0.105597 +113.1 1.795143 +114.4 0.237592 +118 0.131996 +121.2 0.184794 +122.3 0.580781 +123.3 0.211193 +124.3 2.059134 +131.7 0.343189 +137.1 1.135164 +141.4 0.184794 +143.7 0.079197 +149.1 0.184794 +149.8 0.448786 +151 0.607181 +153.8 0.395987 +158 0.158395 +164.2 1.029567 +165.3 0.712777 +168.2 0.158395 +177.5 0.263992 +179.1 1.953537 +182 1.636748 +182.5 0.105597 +196.1 4.355861 +197.3 37.882788 +214.2 100 +215.3 1.029567 + +# SampleName = 1-OCTYLAMINE +# InChI = InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 +# InChIKey = IOQPZZOEVPZRBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.025607999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +41 2.078891 +43 20.149254 +55.4 0.586354 +57.3 77.185501 +66.9 0.799574 +68.9 0.799574 +69.4 0.533049 +71 100 +83.4 0.266525 +84 1.279318 +85.4 0.906183 +95.1 3.678038 +113.2 6.929638 +130.3 25.426439 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.77528799999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 108 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +36 2.801318 +40 0.706215 +49.1 0.117702 +50 0.164783 +53.9 0.564972 +55.2 5.885122 +59.3 0.047081 +62.5 0.047081 +72.9 13.747646 +76 9.298493 +90.9 44.891714 +92.9 3.107345 +108.1 100 + +# SampleName = D-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 +# InChIKey = AHLPHDHHMVZTML-SCSAIBSYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +43.1 4.347826 +70 100 +116.7 5.978261 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +39.1 0.028284 +41 0.103708 +43.1 0.062854 +43.8 0.100566 +51.1 0.037712 +52.9 0.012571 +55.1 0.163419 +56.2 0.326838 +56.9 0.028284 +58.5 0.012571 +62.9 0.185418 +65.1 9.538026 +67.3 0.059711 +68.1 0.248272 +68.7 0.028284 +71.2 0.037712 +71.4 0.009428 +76.1 0.012571 +76.9 0.09428 +79.2 0.037712 +80.1 0.009428 +83.3 0.040855 +90.2 0.103708 +91.1 100 +95.4 0.006285 +103.3 0.031427 +104.9 0.006285 +115.3 0.04714 +116.4 0.062854 +119.9 0.040855 +126.9 0.053426 +127.3 0.069139 +128 0.320553 +128.5 0.021999 +129.6 0.015713 +130.3 0.056568 +143.3 0.021999 +144.4 0.062854 +144.9 0.031427 +169.2 0.009428 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +40.8 15.384615 +45.1 57.692308 +55.5 15.384615 +57 34.615385 +59.6 15.384615 +66.1 19.230769 +69 76.923077 +81.9 11.538462 +86 100 +104.3 30.769231 +127.8 11.538462 + +# SampleName = Nw-Methyltryptamine +# InChI = InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 +# InChIKey = NCIKQJBVUNUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000110010001101001000110011000001100110100110010000010000011000101001101101011010111101000000000000000000000000000 +41.1 0.078293 +43.1 0.039147 +44.1 21.550206 +56 0.078293 +57.3 0.048933 +57.9 0.063613 +65.1 0.376786 +66.2 1.541398 +67 0.787825 +68.9 0.083187 +70.1 0.048933 +75.1 0.11744 +76.9 6.53259 +78.1 0.489333 +78.9 0.650812 +79.9 0.063613 +84.1 0.107653 +88.2 0.048933 +89 0.822079 +90.3 0.699746 +91 24.8532 +92.2 0.092973 +93.2 0.469759 +95.2 0.489333 +101.3 0.787825 +101.9 0.880799 +103 7.697201 +104.1 1.115678 +105 3.087688 +106.2 0.430613 +109.8 0.009787 +115.3 44.088863 +116.2 7.579761 +117.2 100 +118.1 4.218047 +122.9 0.04404 +125.5 0.063613 +126.3 0.626346 +127.2 27.877275 +128 10.677236 +129.1 1.86925 +130.2 2.407516 +131.1 1.556078 +131.9 10.25641 +134 0.322959 +140 0.063613 +141 0.127226 +142 4.633979 +142.9 55.387551 +144.2 51.746917 +145.2 3.151302 +146.1 0.469759 +157.4 0.019573 +160.3 0.04404 +183.5 0.009787 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.08105599998544 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +71.3 0.087165 +81.2 0.130747 +81.8 0.588363 +99.6 0.087165 +101.4 0.087165 +105 1.329266 +112.2 0.239704 +118.2 0.108956 +120.4 0.108956 +122.8 0.108956 +131.1 0.196121 +139.2 0.152539 +140.1 0.130747 +141.1 0.414034 +155.3 0.17433 +157.2 0.217912 +157.8 0.239704 +158.4 0.130747 +160.9 0.043582 +165 0.261495 +166.3 0.631946 +171.4 0.631946 +175.1 0.108956 +178.8 0.043582 +183.1 0.196121 +185.5 0.108956 +187.1 7.605143 +188 1.220309 +189 0.610155 +194.3 0.501199 +197.1 0.217912 +198.1 0.217912 +202.9 0.087165 +208.7 0.087165 +211.2 0.305077 +211.8 0.17433 +215.1 0.17433 +229 0.69732 +230.4 3.813467 +247.5 100 + +# SampleName = N-Methylglutamate +# InChI = InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 +# InChIKey = XLBVNMSMFQMKEY-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.08383199996638 +# MSLevel = MS2 +# IonizedPrecursorMass = 162 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000001101010000000010001001100010100011001000011000100110000011100100111111110010000000000000000000000000000 +40.9 6.134969 +42.1 19.018405 +44.7 1.533742 +55.2 3.680982 +57.3 5.521472 +57.9 1.533742 +64.7 1.533742 +68.2 3.98773 +69.1 3.680982 +70 100 +71 6.134969 +79.8 4.294479 +80.9 2.147239 +82.9 1.533742 +84.9 6.441718 +90.5 1.226994 +98 23.619632 +99 5.828221 +112.2 11.656442 +113.1 12.269939 + +# SampleName = N8-Acetylspermidine +# InChI = InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13) +# InChIKey = FONIWJIDLJEJTL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.73829199997704 +# MSLevel = MS2 +# IonizedPrecursorMass = 188 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +57.8 0.004015 +71.9 0.022943 +78.4 0.006883 +83.4 0.004589 +84 0.005736 +84.8 0.002868 +87 0.024664 +88.2 0.005736 +92.9 0.003441 +98.9 0.007457 +99.8 0.017207 +102 0.012619 +104.9 0.013192 +106.6 0.001721 +109.2 0.004589 +111.4 0.0304 +112.1 0.075139 +114 0.386018 +117 0.021222 +124.5 0.006883 +125.1 0.009177 +125.8 0.005162 +127.3 0.003441 +129.4 0.020649 +130.1 0.009751 +131.3 0.176089 +139 0.005736 +139.5 0.003441 +143.4 0.032694 +152.7 0.015487 +153.3 0.061373 +153.7 0.002868 +156 0.034415 +170.2 0.125614 +171.2 1.999495 +188.3 100 +189.4 0.022943 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399996537 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +56.3 21.333333 +67.1 44 +69 30.666667 +70.8 13.333333 +84.3 100 +95.1 14.666667 +130 28 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399996537 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +68.7 100 + +# SampleName = 1-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) +# InChIKey = SATCOUWSAZBIJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.4212240000054 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001011110010100000001001010010001000000100000011110000000010101010000101000101100001010111101000000000000000000000000000 +45.2 0.052519 +49.9 0.061273 +54.9 0.029177 +57.3 0.046684 +59 0.061273 +60.9 0.011671 +68.4 0.011671 +69 0.032095 +71.2 0.029177 +71.8 0.096286 +73 1.499723 +80.8 0.02626 +82.2 0.078779 +83 0.072944 +85.1 0.020424 +86 0.017506 +87.2 0.061273 +90.3 0.125463 +90.5 0.023342 +91.8 0.040848 +94.2 0.455169 +95.9 0.055437 +96.9 0.067108 +101.1 0.253844 +106.1 0.093368 +108.1 0.215913 +109.3 1.207948 +114 0.055437 +115.3 0.242173 +118.2 0.017506 +119.2 0.347212 +121.3 0.084615 +123.1 0.250926 +132 0.20716 +133.1 1.523065 +134 0.06419 +135.4 0.283022 +147.9 0.061273 +148.5 0.049602 +150.2 100 + +# SampleName = 9-Amino-1,2,3,4-tetrahydroacridine +# InChI = InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) +# InChIKey = YLJREFDVOIBQDA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010010000000000000000000001101010000000001100000011010011000001100000110110000011010101010000101101101100011010011101000000000000000000000000000 +39 0.047493 +40.9 0.020354 +55.4 0.027139 +67 0.0294 +69 0.0294 +76.9 0.063324 +78.6 0.013569 +79.1 0.070109 +80.2 0.065586 +81.3 0.052016 +82 0.058801 +82.5 0.022616 +88.7 0.011308 +91.2 0.063324 +93.2 0.063324 +96.3 0.0294 +96.9 0.009046 +102.9 0.110817 +103.3 0.099509 +104.2 0.047493 +106.4 0.092725 +115.1 0.142479 +116.2 0.578963 +117.2 0.703349 +118.1 0.461361 +119.3 0.027139 +123.2 0.033924 +127.1 0.251035 +128 0.422914 +129.1 0.248773 +130 1.603456 +131.1 0.336974 +133.1 0.018093 +140.2 0.547301 +141.1 0.056539 +142 0.578963 +143.3 0.84809 +144.2 17.034172 +145.2 0.165095 +145.5 0.067847 +152.7 0.011308 +153.9 0.409345 +155.3 0.194495 +156.3 0.687518 +157.2 4.869168 +158 6.818644 +159.1 0.070109 +160.8 0.040708 +164.8 0.015831 +165.3 0.104032 +166.1 0.058801 +167.3 1.662257 +168.3 0.436484 +169.3 0.538255 +170.3 1.481331 +171.2 59.732682 +172.2 0.669426 +173.4 0.018093 +175.3 0.04297 +179 0.013569 +180.2 0.888798 +181.1 0.626456 +182.3 4.839768 +183.1 7.54461 +184.3 0.716919 +195.3 1.565009 +196.6 0.180926 +197.2 12.207974 +198.4 1.040324 +199.4 100 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.97186600002533 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +96.6 1.677149 +121.9 1.467505 +134.8 1.467505 +135.3 1.257862 +152.4 6.708595 +153.1 20.125786 +157 1.467505 +175.4 0.838574 +184.1 5.660377 +185.3 3.983229 +198.2 0.838574 +218.1 0.838574 +220.9 2.725367 +235.2 0.838574 +239.4 100 +247.1 0.838574 +257.6 2.096436 +261.2 1.048218 +277.1 0.838574 +283.6 5.870021 +287.2 2.30608 +299.3 2.515723 +305.5 1.467505 +309.2 10.691824 +333.3 0.838574 +336.5 1.257862 +337.4 3.773585 +352.4 3.144654 +369.5 44.654088 + +# SampleName = Oleandomycin +# InChI = InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3 +# InChIKey = RZPAKFUAFGMUPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -426.6523920000509 +# MSLevel = MS2 +# IonizedPrecursorMass = 688 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000001000001010000000000110011001010110010001001101100110001011001101011100111111010110111011111111110111000000000000000000000000000 +226.9 0.114041 +302.3 0.042766 +444.8 0.042766 +471.3 0.071276 +544.8 9.394155 +688.7 100 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.08105599998544 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +56.3 5.529954 +58.9 5.990783 +59.2 7.373272 +60.1 17.97235 +68.9 5.529954 +69.7 17.050691 +70.2 100 +71.3 35.483871 +71.9 14.746544 +73.1 5.529954 +80.9 2.304147 +84.9 4.147465 +85.4 2.764977 +91.9 3.686636 +96.4 20.276498 +97.2 8.75576 +98.1 20.276498 +100.1 1.843318 +112.2 4.147465 +114.2 7.834101 +142.2 10.599078 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.97186600002533 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +97 4.022989 +104.9 4.022989 +129 1.149425 +135.3 7.758621 +136.1 3.735632 +153.1 29.885057 +157.2 3.16092 +171.7 0.574713 +175.3 8.045977 +184.1 1.149425 +185.1 1.724138 +186.2 2.011494 +186.5 1.149425 +197.9 0.574713 +204.5 0.862069 +213 1.149425 +217.1 0.574713 +220.1 3.16092 +221.3 2.586207 +221.5 2.011494 +233.5 1.436782 +239.3 100 +264.9 0.574713 +275.6 2.011494 +292 0.862069 +309.2 4.310345 +352.4 0.574713 +369.2 2.586207 + +# SampleName = Mannosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-CBPJZXOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +35.8 0.111593 +46.2 3.211407 +54.2 14.073156 +59.1 0.111593 +71.5 0.086795 +72 3.707378 +72.9 0.074396 +76.1 0.33478 +78.2 0.16119 +79.9 0.570366 +83.4 0.148791 +84.3 0.17359 +87.2 0.533168 +89.3 2.095474 +90 1.32672 +90.9 0.359578 +94.2 0.247985 +99.2 0.111593 +100.4 0.074396 +101 1.574706 +102.1 0.086795 +103.2 0.123993 +106.3 0.111593 +106.9 7.365158 +108.2 0.458772 +112.3 1.909485 +112.9 0.111593 +115.9 0.49597 +116.9 0.694358 +118.1 2.058277 +118.6 0.322381 +120.2 0.483571 +129.2 0.049597 +130.1 0.086795 +131.2 0.619963 +134.8 0.074396 +144.3 0.371978 +145.3 0.694358 +145.9 0.148791 +148.2 1.425914 +162.3 11.6677 +163.3 100 +180.2 23.732176 + +# SampleName = Muramate +# InChI = InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1 +# InChIKey = MSFSPUZXLOGKHJ-PGYHGBPZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.77788399997235 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111111111110111000000000000000000000000000 +40.8 0.323392 +43.1 1.688825 +44.2 0.28746 +50.8 0.107797 +55.1 0.646784 +56 0.538987 +57.2 3.162055 +64.7 0.107797 +66.8 0.14373 +68.3 1.185771 +69.9 0.467122 +71.8 1.329501 +77.1 25.799497 +79 33.237513 +80.1 0.754581 +84.1 0.503054 +91.4 0.251527 +95.1 2.623069 +97.6 0.251527 +99.9 0.215595 +103.3 15.091628 +105.3 100 +106.9 0.107797 +108.8 0.071865 +110 0.14373 +119.1 0.215595 +123.3 0.28746 + +# SampleName = 5-Methoxy-N,N-dimethyltryptamine +# InChI = InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 +# InChIKey = ZSTKHSQDNIGFLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.18919599998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000000010110001101001000110001000001110110100110011100000000011001111001111111011110111111000000000000000000000000000 +45.9 0.012772 +46.3 0.003193 +58.1 62.001309 +60.9 0.009579 +61.8 0.014368 +68.6 0.012772 +69.5 0.004789 +72.1 0.130909 +72.7 0.011175 +76.6 0.004789 +82.9 0.041508 +90.9 0.012772 +92.3 0.004789 +104 0.04949 +104.9 0.057472 +107.3 0.011175 +111 0.014368 +115.1 0.154856 +116.4 0.095787 +117.3 0.02235 +118.4 0.02235 +120.6 0.014368 +126.5 0.014368 +129.4 0.017561 +130.1 0.07184 +130.8 0.087805 +132.9 0.020754 +134 0.007982 +139.3 0.007982 +142.2 0.089401 +143.1 0.209135 +144.1 0.400709 +146.3 0.030333 +147.2 0.051086 +148.3 1.894986 +155.3 0.007982 +159.1 0.774278 +160.3 0.012772 +161.2 0.02235 +163.3 0.007982 +173.7 1.8886 +174.2 100 +184.1 0.011175 +202.6 0.014368 +219.3 16.256645 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.08105599998544 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +44.2 3.215434 +55 3.858521 +56.5 3.215434 +59.2 3.536977 +60.1 17.363344 +69 5.144695 +69.9 100 +71.1 18.971061 +72 21.864952 +73.1 4.823151 +76.8 0.96463 +81.1 4.823151 +82.3 1.607717 +83.3 4.501608 +83.9 2.572347 +87 17.041801 +94.1 3.536977 +95.3 1.92926 +96.2 12.21865 +97 10.610932 +98.1 46.623794 +110.2 2.572347 +112.4 5.144695 +114.2 33.440514 +116.2 6.430868 +126.5 1.286174 +130.3 31.511254 +141.6 4.180064 +142 69.77492 +165.9 0.96463 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.97186600002533 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +73.1 27.777778 +74.9 33.333333 +105 100 +106.4 33.333333 +109 16.666667 +130 33.333333 +134.9 16.666667 +166 33.333333 +167.9 16.666667 +174.9 66.666667 +184.6 22.222222 +200.9 16.666667 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +41.2 0.050194 +44.9 0.193604 +57.3 0.086046 +59 0.8999 +63 0.043023 +73.1 18.52144 +74.9 0.064535 +77 0.064535 +79.3 0.186433 +87 0.164922 +89 0.326258 +91.2 0.161337 +93 0.537789 +94.2 0.025097 +98.9 0.043023 +102.9 3.653377 +105.1 0.182848 +105.9 0.186433 +106.8 2.717625 +117 0.215115 +118.3 0.064535 +120.2 100 +121.3 0.089631 +131.2 2.861035 +148 0.146996 +149.3 2.703284 +166.2 1.444859 + +# SampleName = Oleandomycin +# InChI = InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3 +# InChIKey = RZPAKFUAFGMUPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -426.6523920000509 +# MSLevel = MS2 +# IonizedPrecursorMass = 688 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000001000001010000000000110011001010110010001001101100110001011001101011100111111010110111011111111110111000000000000000000000000000 +69.1 6.291903 +71.9 2.269211 +83.4 0.361011 +86.8 2.784941 +87.9 0.670449 +95.1 2.836514 +98.1 9.644146 +100 2.733368 +113.3 14.853017 +114 1.547189 +116.2 21.248066 +127.2 1.444043 +127.5 0.567303 +145.1 3.867973 +157.6 0.670449 +158.2 100 +176.5 0.309438 +239 0.103146 + +# SampleName = N6-Methyl-2'-deoxyadenosine +# InChI = InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1 +# InChIKey = DYSDOYRQWBDGQQ-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76534000001038 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110110100011111001110010011000111100001001110011111011101011100111010101111011111111111000000000000000000000000000 +43 0.266471 +44.9 0.288224 +53.3 0.043505 +55 0.070696 +57.3 0.396987 +60 0.013595 +69.1 1.237186 +71.1 2.787068 +73 4.880768 +74.9 0.190336 +79 0.103325 +81.1 1.321478 +84.3 0.048944 +85 0.154988 +87.1 0.027191 +89 0.02991 +91.4 0.024472 +93 0.02991 +94.1 0.212089 +96.3 0.019034 +98.9 7.695027 +101.3 0.051663 +102.7 0.005438 +109.2 0.035348 +111.2 0.051663 +116.5 0.122359 +117 12.477907 +123.3 0.494875 +128.2 0.019034 +133.1 0.051663 +134.2 0.016315 +136.8 0.019034 +147.8 0.021753 +148.4 0.040786 +150.2 100 +175.5 0.008157 +181.4 0.016315 +203.7 0.005438 +209 0.019034 +266.4 0.108764 + +# SampleName = 4-Methylpyrazole +# InChI = InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) +# InChIKey = RIKMMFOAQPJVMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 83 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000000000000000100000001110100000000000010000101000101100001000111001000000000000000000000000000 +42.1 0.846455 +43.3 0.024896 +54.3 0.143151 +56.3 4.3941 +65.9 0.224062 +68 0.186718 +81.7 0.093359 +83.2 100 +142.8 0.024896 +204.2 0.037344 +210.9 0.012448 + +# SampleName = 4,4'-Methylene bis(o-chloroaniline) +# InChI = InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 +# InChIKey = IBOFVQJTBBUKMU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.029743999975835 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000100000000010010000010111000000101100101100011010011101000000000000000000000000000 +38.9 0.315657 +56.9 0.568182 +70.9 1.073232 +71.4 0.252525 +77.1 0.441919 +91.7 0.505051 +92.9 0.315657 +97.1 0.631313 +104 14.709596 +108.9 0.189394 +111.1 0.441919 +121 0.631313 +123.2 0.441919 +123.8 0.694444 +127 0.252525 +127.9 1.136364 +130 1.641414 +133 0.189394 +140.2 33.964646 +141.5 0.378788 +143.3 0.378788 +151.4 0.505051 +152.9 0.568182 +154.1 0.883838 +156.1 2.714646 +158.2 0.441919 +168 6.881313 +169.1 0.757576 +178.3 2.651515 +179.2 1.325758 +180.4 3.977273 +189.9 0.315657 +192.1 0.757576 +193.5 0.441919 +195.3 21.906566 +196.2 13.825758 +214.2 6.123737 +215.3 1.010101 +216.1 1.325758 +231.2 100 +267.4 74.431818 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +41.1 0.369549 +43.2 1.207194 +53.2 0.172456 +68.1 3.399852 +70.1 100 +81 1.108647 +98.7 0.665188 + +# SampleName = N6-Methyl-2'-deoxyadenosine +# InChI = InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1 +# InChIKey = DYSDOYRQWBDGQQ-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76534000001038 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110110100011111001110010011000111100001001110011111011101011100111010101111011111111111000000000000000000000000000 +41 0.250742 +43.1 1.85242 +45.1 1.985467 +53.2 0.23539 +55.3 0.16375 +57.4 1.248593 +60.2 0.051172 +66.9 0.015352 +68.9 3.965817 +71.2 5.475386 +72.9 10.618156 +75.1 0.307031 +77.3 0.040937 +79.1 0.296797 +81.2 2.788865 +82.1 0.081875 +84.1 0.071641 +85.3 0.061406 +87 0.03582 +89.1 0.030703 +94.2 4.267731 +96.1 0.583359 +99 5.147887 +104.6 0.071641 +106.1 0.301914 +108.1 0.230273 +109.3 0.368437 +112.4 0.102344 +117.2 3.085662 +119.2 0.271211 +121.3 0.301914 +123.2 3.448982 +133 0.823867 +135.3 0.603828 +148.4 0.649882 +150.3 100 +181 0.03582 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +38.7 0.039957 +41.2 1.21204 +42.2 0.173149 +44.9 3.396377 +52.7 0.093234 +57.4 0.066596 +59.1 0.958977 +64.9 0.30634 +66.2 0.293021 +72.8 3.729355 +74.8 0.066596 +75.8 0.053277 +77 31.020245 +77.8 0.279702 +79 11.680874 +80.2 0.705914 +85.3 0.039957 +90.1 0.066596 +91.2 17.008524 +93 9.15024 +94.1 0.319659 +95 3.183271 +102 2.091103 +102.9 100 +105 0.519446 +106.9 0.559403 +110.2 0.053277 +118 1.851359 +119.3 1.638253 +120.2 30.500799 +121 0.279702 +131.3 0.253063 +148.6 0.079915 +148.9 0.319659 + +# SampleName = 5-Methoxy-N,N-dimethyltryptamine +# InChI = InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 +# InChIKey = ZSTKHSQDNIGFLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.18919599998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000000010110001101001000110001000001110110100110011100000000011001111001111111011110111111000000000000000000000000000 +58.1 0.363105 +71.9 0.009814 +83.3 0.00684 +87.9 0.00119 +98.8 0.003866 +104 0.015167 +105 0.027062 +111.3 0.00565 +113.5 0.001487 +115.3 0.029144 +116 0.022899 +117.1 0.002974 +120.8 0.014869 +123.3 0.002379 +126.9 0.002974 +131.1 0.006542 +131.6 0.002082 +132.4 0.00119 +137.1 0.009219 +141.1 0.003569 +142.2 0.002379 +143.3 0.009516 +144.2 0.017248 +148.3 0.090405 +152.7 0.000892 +154.8 0.00119 +157.1 0.002082 +159.2 0.02498 +161.2 0.079401 +165.6 0.001487 +173.7 0.118061 +174.2 3.810079 +183.2 0.014274 +184.4 0.002082 +187 0.008922 +201.2 0.009219 +202.4 0.034794 +205.1 0.002379 +219.3 100 +220.4 0.002082 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +38.8 0.341686 +43.1 3.416856 +62.9 1.936219 +67.9 9.225513 +70.2 100 +81.2 1.822323 +99 1.366743 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +45.1 4.947098 +53.2 1.05805 +55.3 0.257363 +57.1 0.114384 +58.3 0.571919 +64.9 1.372605 +67 23.334287 +70.9 0.257363 +73.1 0.457535 +75.8 0.114384 +76.9 2.916786 +77.9 1.000858 +79.1 5.004289 +80.1 0.085788 +80.9 2.287675 +86.1 0.285959 +88.7 0.457535 +89.1 2.058908 +90.7 0.714898 +91.3 0.514727 +92.9 1.429797 +94.1 78.009723 +95.2 1.344009 +103.9 0.200172 +105 0.857878 +106.1 28.510152 +107.2 0.428939 +107.7 0.228768 +109.2 2.373463 +117.3 0.057192 +119 0.171576 +121.4 0.257363 +122.3 32.88533 +131.2 0.114384 +133 0.371747 +136.1 2.201887 +137.8 0.285959 +139.1 0.14298 +140.1 0.285959 +148.1 1.68716 +150.2 100 +151.4 0.343151 +167.9 1.172434 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +40.9 0.63745 +42.8 0.17385 +45.1 1.861644 +55 0.065194 +57.2 0.1159 +59 1.303875 +62.8 0.065194 +64.7 0.065194 +73 13.009779 +74 0.072438 +77.2 1.622601 +79.1 4.570808 +80.3 0.137631 +86.3 0.036219 +89.1 0.065194 +91.1 3.636364 +91.9 0.202825 +93 7.83774 +94.3 0.166606 +95.1 0.268019 +101.8 0.246288 +102.9 44.15067 +104.8 0.217313 +107.3 2.75987 +118 0.840275 +119.3 0.514306 +120.2 100 +120.8 0.159363 +131.1 0.651938 +148.2 0.079681 +149.1 1.166244 + +# SampleName = 5-Methoxy-N,N-dimethyltryptamine +# InChI = InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 +# InChIKey = ZSTKHSQDNIGFLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.18919599998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000000010110001101001000110001000001110110100110011100000000011001111001111111011110111111000000000000000000000000000 +42.1 0.026239 +43.2 0.028425 +46.2 0.043731 +56.3 0.146499 +58.1 100 +66.6 0.010933 +69 0.034985 +72.2 0.094022 +74.3 0.00656 +77 0.104955 +77.9 0.076529 +79 0.048104 +80 0.028425 +81.1 0.054664 +83.3 0.059037 +88.2 0.010933 +89.9 0.021866 +91 1.585254 +93 0.030612 +93.3 0.010933 +95.3 0.024052 +95.5 0.00656 +101.3 0.013119 +102.5 0.015306 +102.9 0.137753 +104.1 0.240521 +105 0.599117 +106.2 0.059037 +107 0.295185 +108 0.201163 +113.9 0.052477 +115.3 2.967158 +116.2 0.561945 +117.2 3.133336 +118 0.478856 +119.2 0.223029 +120.8 0.146499 +127.1 0.546639 +127.9 0.251454 +129.2 0.439498 +130.2 7.224384 +131 19.165173 +132.1 0.791534 +133 0.728123 +134.1 0.091835 +140.1 0.094022 +142.1 2.763808 +142.9 15.36275 +144.1 2.040058 +145.3 0.238335 +146.2 0.428565 +147 1.185114 +148.3 0.384834 +156 0.048104 +156.9 0.102768 +158.2 1.567761 +159.1 28.73136 +160.2 0.100582 +162 0.028425 +170.4 0.00656 +172.2 0.06341 +173.7 0.780601 +174.1 13.541348 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 10.349490000010064 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +39 100 +72.7 66.666667 +106.9 22.222222 +117 33.333333 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +41.3 0.084042 +43 0.199601 +55.3 0.063032 +67.9 0.735371 +70 100 +71.2 0.105053 +73.4 0.021011 +78.9 0.231117 +81.3 0.882446 +85.9 0.105053 +98 0.094548 +99 1.071541 +116.1 0.399202 +116.9 0.031516 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +50 1.667539 +64.3 0.085012 +68.1 0.340047 +75.2 0.078472 +76 0.810882 +78.1 1.144389 +82.4 0.523149 +83.2 0.065394 +88.9 0.555846 +91 0.078472 +96.1 0.058854 +97.9 0.170024 +99.8 0.065394 +101.4 0.078472 +104.2 0.091551 +105.8 0.058854 +106.1 0.078472 +107.5 0.124248 +108.1 0.287732 +109.1 0.542767 +109.8 0.013079 +113.9 0.065394 +117.6 0.085012 +118.2 0.137327 +119 0.483913 +122.2 0.183102 +122.9 0.124248 +131.7 0.222338 +133.2 0.647397 +136 2.177609 +150.2 68.931467 +151.2 16.459587 +168 100 + +# SampleName = N6-Methyl-2'-deoxyadenosine +# InChI = InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1 +# InChIKey = DYSDOYRQWBDGQQ-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76534000001038 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110110100011111001110010011000111100001001110011111011101011100111010101111011111111111000000000000000000000000000 +68 0.047495 +71 0.036639 +72.2 0.009499 +85 0.031211 +85.9 0.066493 +98.7 0.010856 +100.8 0.010856 +104 0.012213 +108.2 0.016284 +111.5 0.009499 +116.9 0.211692 +119.2 0.005428 +123.1 0.196765 +127.3 0.161483 +130.1 0.014927 +137.2 0.037996 +146.9 0.004071 +150.3 9.503067 +167.3 0.010856 +167.7 0.002714 +173.9 0.033925 +181.1 0.023069 +189.8 0.002714 +196.2 0.017641 +199.6 0.006785 +209.3 0.010856 +213 0.031211 +217.5 0.169625 +231.1 0.059708 +234.2 0.077349 +236.3 0.002714 +249.5 0.886121 +266.4 100 + +# SampleName = Methionine sulfoximine +# InChI = InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 +# InChIKey = SXTAYKAGBXMACB-DPVSGNNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -64.13924399998905 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001000101100000101000100000001001010101101110000001010000001100111110011101000111000101100100011100101111111110010000000000000000000000000000 +43.9 0.082282 +44.8 0.178278 +56 8.475041 +57 0.507405 +58.9 0.137137 +59.3 0.027427 +60.9 0.233132 +63 0.630828 +64.4 0.041141 +71.3 0.123423 +72 1.453648 +73.9 31.404279 +77.2 0.521119 +79.9 13.274822 +80.9 0.191991 +84.2 13.04169 +84.9 1.426221 +87.3 0.054855 +88.1 0.3017 +89.3 0.452551 +90.2 0.521119 +90.8 0.548546 +92 0.082282 +99.2 0.233132 +100.1 1.453648 +100.8 0.329128 +101.9 100 +103.3 0.082282 +104.9 0.109709 +106.9 0.329128 +108.1 0.26056 +117.1 0.233132 +117.9 0.26056 +119 0.068568 +120 0.246846 +120.9 0.137137 +123.3 0.041141 +130.9 0.123423 +135.3 0.26056 +146.2 0.219419 +146.9 0.191991 +162.9 1.27537 +164.1 2.345036 +181.2 3.113001 + +# SampleName = Methimazole +# InChI = InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) +# InChIKey = PMRYVIKBURPHAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.44519199999729 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000010000110000000001010101010100100001001000000000100000100000001110000000000000010000101000101000001010111001000000000000000000000000000 +22.2 20 +56.2 55 +57.1 75 +81.1 100 +81.4 30 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -9.267223999984253 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +44.2 0.938967 +56.3 0.469484 +59.1 1.564945 +63.5 1.095462 +78.8 1.564945 +91.1 12.676056 +96.2 2.660407 +105 2.503912 +108.1 2.347418 +109.1 19.092332 +123.3 18.153365 +127.7 0.782473 +135 12.676056 +139.5 0.782473 +153.9 1.408451 +155.1 4.85133 +163.6 0.469484 +166 1.095462 +167.2 100 +180.5 1.251956 +181.1 1.72144 +182.3 18.779343 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -192.1762039999635 +# MSLevel = MS2 +# IonizedPrecursorMass = 458 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +121.3 1.239157 +149.7 1.363073 +154.2 1.363073 +212.6 0.495663 +285.4 0.743494 +337.6 0.495663 +338.7 0.495663 +352.5 0.991326 +353.7 6.567534 +376.2 0.991326 +423.5 0.495663 +441.7 100 +458.7 81.536555 + +# SampleName = Methotrimeprazine +# InChI = InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 +# InChIKey = VRQVVMDWGGWHTJ-CQSZACIVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -168.21038799997723 +# MSLevel = MS2 +# IonizedPrecursorMass = 329 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000011000011000110100001000110110001001000110100001110011100000001011001111100111011011110111111000000000000000000000000000 +58.3 100 +70.9 1.417323 +73.1 11.338583 +74 1.102362 +84.6 1.574803 +100.2 44.566929 +121.3 6.929134 +122.4 1.732283 +154 0.629921 +167 0.944882 +195.4 1.102362 +199.3 2.362205 +210.2 7.086614 +210.5 2.047244 +214.3 2.204724 +227.5 3.464567 +229.5 1.102362 +242 0.629921 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.08105599998544 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +60 1.207729 +61.7 1.046699 +71.2 0.402576 +71.7 0.563607 +80.8 1.207729 +81.9 1.932367 +83.3 0.885668 +87 0.885668 +98.3 2.173913 +100.3 0.724638 +100.6 0.402576 +105.2 21.5781 +112.1 6.038647 +113.2 3.220612 +114.3 2.415459 +117 0.322061 +117.8 0.402576 +129.3 0.402576 +130.1 11.996779 +131.1 0.966184 +138.8 0.805153 +140.9 5.152979 +142.2 15.861514 +144.1 2.173913 +147.1 0.322061 +156.3 1.207729 +157.2 1.449275 +158.2 5.636071 +166.5 1.449275 +167.4 0.241546 +170.8 0.241546 +174 1.288245 +175.1 10.869565 +185.3 0.966184 +187 0.805153 +188.2 9.58132 +191.4 0.322061 +197.4 0.402576 +201.4 0.885668 +203 0.322061 +209.3 1.207729 +211.1 2.254428 +212.7 1.046699 +229.2 2.979066 +230.1 8.534622 +247.4 100 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +40.9 1.022727 +42.2 0.284091 +43.2 0.539773 +44.9 3.068182 +50.6 0.340909 +59 0.227273 +65 2.471591 +65.9 0.426136 +73.2 0.710227 +77 100 +79 9.659091 +80.2 0.965909 +91 28.607955 +92.4 0.397727 +93.2 2.585227 +95.1 6.732955 +101.9 4.289773 +102.9 56.789773 +104 0.482955 +105.1 0.454545 +117.2 0.142045 +118.2 2.357955 +119.2 0.653409 +120.2 2.869318 + +# SampleName = Methionine sulfoximine +# InChI = InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 +# InChIKey = SXTAYKAGBXMACB-DPVSGNNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -64.13924399998905 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001000101100000101000100000001001010101101110000001010000001100111110011101000111000101100100011100101111111110010000000000000000000000000000 +40.8 1.035197 +44.1 3.933747 +45 0.828157 +56.2 100 +63.1 21.325052 +65 2.691511 +68.8 1.035197 +74 26.293996 +83.9 4.761905 +86.4 0.621118 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.471333999983017 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +62.6 0.402325 +73.6 0.715244 +78.1 0.536433 +78.9 0.402325 +83 5.051408 +87.9 0.849352 +96.7 0.134108 +99 1.832812 +100.8 0.402325 +106.8 1.072865 +112.8 0.759946 +115.3 0.670541 +117.3 0.268216 +120.7 1.385785 +122.1 1.430487 +125.8 0.312919 +129.5 0.312919 +130.2 0.759946 +130.8 1.564595 +140.3 0.447027 +143 1.922217 +156.9 4.604381 +158 100 +175.1 45.194457 + +# SampleName = META-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2 +# InChIKey = WZCQRUWWHSTZEM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 109 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +41 3.188098 +55.9 1.912859 +60.1 8.395324 +64.9 6.163656 +71.1 0.53135 +73.6 0.63762 +80.2 0.850159 +81.9 1.912859 +92.1 100 +93.2 2.125399 +107.9 4.463337 +109.1 94.473964 +110.3 2.125399 + +# SampleName = 1-OCTYLAMINE +# InChI = InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 +# InChIKey = IOQPZZOEVPZRBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.025607999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +41.2 35.302198 +43 100 +45.3 0.824176 +55.2 5.357143 +56.2 0.549451 +57.3 80.631868 +64.9 0.686813 +67 3.571429 +69.9 1.785714 +71 17.582418 +84.3 1.510989 +102.6 0.686813 +112.9 1.236264 +130 0.961538 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +38.7 0.770713 +41 13.102119 +42 1.348748 +44.9 6.743738 +51.1 3.27553 +53.1 19.267823 +56.4 0.385356 +65.1 48.362235 +65.8 1.926782 +67 100 +67.8 2.312139 +77 51.252408 +77.9 5.202312 +79.2 10.404624 +80.8 1.926782 +81.3 2.119461 +82 1.156069 +92.1 4.046243 +93.1 18.304432 +94.2 53.757225 +94.9 4.046243 +95.9 1.156069 +106.1 5.780347 +106.7 0.770713 +108.8 1.734104 +109.2 2.890173 +109.9 1.348748 +122.2 3.468208 + +# SampleName = 2-PYRIDINECARBOXYLIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) +# InChIKey = SIOXPEMLGUPBBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +51.2 21.236559 +77.9 100 + +# SampleName = 2-PYRIDINECARBOXYLIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) +# InChIKey = SIOXPEMLGUPBBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +45.1 3.353535 +51.2 0.808081 +78 100 +80.8 0.363636 +96.2 18.10101 +106.4 1.939394 +124.2 0.444444 + +# SampleName = Phenazopyridine +# InChI = InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ +# InChIKey = QPFYXYFORQJZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135199997501 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000110000000000000000000001111110001000000000100011000000000000000000010110100000010101010000101100101100001010011101000000000000000000000000000 +50.1 3.838583 +51.6 0.164042 +54.4 0.328084 +68.2 4.2979 +69.9 0.688976 +75.1 0.19685 +75.6 0.229659 +77.9 19.225722 +80 0.229659 +80.8 0.426509 +82.2 5.807087 +84 0.19685 +86.3 0.360892 +91.9 0.295276 +95.4 0.393701 +96 1.706037 +101.1 0.459318 +102.1 1.115486 +105.2 1.574803 +106.2 0.295276 +107 0.131234 +110.1 7.447507 +113.8 0.328084 +114.6 0.164042 +118.3 0.360892 +119.1 0.164042 +122.2 17.585302 +123.3 0.295276 +123.9 1.771654 +127.8 0.229659 +128.6 0.098425 +132.2 0.721785 +132.9 0.688976 +134.9 0.19685 +136 0.360892 +137.2 1.115486 +141 0.164042 +141.5 0.19685 +145.9 0.492126 +146.5 0.229659 +150.3 0.984252 +153.1 0.984252 +153.9 2.690289 +160.9 0.918635 +164.2 0.82021 +165.2 0.19685 +167.2 0.229659 +169.1 0.065617 +178.1 0.295276 +179 2.854331 +182.2 1.115486 +185.3 0.19685 +196.3 2.952756 +197.3 37.106299 +214.2 100 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 10.349490000010064 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +63.2 74.285714 +78.8 57.142857 +79.3 17.142857 +83.3 20 +89 45.714286 +90 82.857143 +93.2 100 +95.8 5.714286 +98.2 8.571429 +100 51.428571 +105 77.142857 +106.6 5.714286 +109.4 31.428571 +110.1 17.142857 +115.3 34.285714 +123.7 11.428571 +133 14.285714 +134.1 40 +137.2 45.714286 +151.4 62.857143 +169.3 25.714286 + +# SampleName = D-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 +# InChIKey = AHLPHDHHMVZTML-SCSAIBSYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +42.2 0.747384 +67.8 1.046338 +70.1 100 +87.6 0.747384 +106.4 0.298954 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -9.267223999984253 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +40.2 0.205508 +49.2 0.164406 +74.2 0.369914 +75.8 1.89067 +78.1 0.123305 +82.9 0.246609 +88.9 0.698726 +103.1 1.027538 +105.1 2.794903 +107.4 0.53432 +109.2 0.287711 +112.3 0.123305 +119.3 1.233046 +147 1.520756 +149.4 0.205508 +164.9 1.561858 +167.3 8.261406 +182.2 100 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -9.267223999984253 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +39.8 0.712378 +44.7 0.62333 +59.3 1.068566 +78.9 0.534283 +80.9 0.712378 +83.6 0.445236 +91 2.493321 +96.8 0.267142 +102.9 0.62333 +104.9 3.829029 +106.6 0.267142 +109.2 3.027605 +112.1 0.267142 +113.6 0.534283 +119.1 1.780944 +123 1.869991 +123.4 1.068566 +129.1 1.068566 +135.2 6.411398 +149.8 0.801425 +166.2 0.62333 +167.1 100 +182.2 67.141585 + +# SampleName = TETRAMETHYLENEDIAMINE +# InChI = InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 +# InChIKey = KIDHWZJUCRJVML-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399999467 +# MSLevel = MS2 +# IonizedPrecursorMass = 89 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000001010000001000100001100101011010010000000000000000000000000000000 +30.3 15.837104 +42.8 1.809955 +43.7 4.072398 +55 14.479638 +56.2 0.904977 +72.2 100 +918.8 0.904977 + +# SampleName = Bekanamycin +# InChI = InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 +# InChIKey = SKKLOUVUUNMCJE-FQSMHNGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -261.31838399999197 +# MSLevel = MS2 +# IonizedPrecursorMass = 484 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +185.9 0.37594 +205.6 0.202429 +227.6 0.086755 +233.3 0.694043 +234.3 0.75188 +234.5 0.260266 +242.7 0.433777 +250.4 0.289184 +251.6 0.809717 +252.5 0.462695 +324.8 2.05321 +351.5 1.850781 +365.1 0.607287 +375.5 0.115674 +424.2 0.086755 +467.6 2.747253 +484.6 100 +506.7 0.115674 +582.7 0.231348 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399996537 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +76 5.025126 +78.1 0.837521 +80.3 5.025126 +80.6 10.38526 +83.9 11.222781 +84.8 2.177554 +86.8 1.340034 +93.9 13.902848 +95.4 0.837521 +96.4 0.837521 +98 1.842546 +103.1 4.857621 +112 2.01005 +113.1 100 +130 82.747069 +154.6 1.172529 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70 100 +71.1 0.133448 +74.2 0.0314 +79.1 0.047099 +81 0.89489 +84.2 0.141298 +86.4 0.054949 +98.4 0.329696 +98.8 1.522882 +116.2 15.252375 + +# SampleName = Nw-Methyltryptamine +# InChI = InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 +# InChIKey = NCIKQJBVUNUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000110010001101001000110011000001100110100110010000010000011000101001101101011010111101000000000000000000000000000 +42.9 0.043251 +44 9.414899 +45.8 0.00865 +57.4 0.032871 +58.3 0.025951 +60.9 0.022491 +66 0.134943 +67 0.024221 +68.9 0.124563 +69.8 0.01557 +74 0.025951 +74.8 0.062282 +77.2 0.195495 +77.8 0.027681 +78.9 0.01557 +84.2 0.048441 +85.1 0.00692 +86.1 0.01384 +88.2 0.058821 +90.2 0.00692 +91 1.126259 +92.5 0.01557 +95 0.0173 +101 0.0173 +101.8 0.084772 +102.9 0.726618 +104.1 0.169544 +105.2 0.588215 +105.6 0.024221 +112.4 0.01211 +115.3 4.188436 +116.2 0.532854 +117.2 27.137469 +118.3 1.56223 +123.1 0.100343 +126.3 0.029411 +127 6.259299 +128 1.804436 +128.8 0.190305 +130.2 0.517283 +131.1 0.266427 +132.1 20.348777 +133.9 0.034601 +140 0.01038 +142.4 0.595135 +143.3 12.567039 +144.1 100 +145.1 1.18681 +146 0.141864 +155.2 0.038061 +157.1 0.036331 +158.3 0.031141 +224.6 0.01557 + +# SampleName = Neostigmine +# InChI = InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 +# InChIKey = ALWKGYPQUAPLQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -151.38026809071903 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000010000001000000000000000000100000000000000000000000010000000000110000001000100000000100010110001000011001100000101000001111000111010101111111111000000000000000000000000000 +43.3 0.003357 +44 0.017454 +56 0.046992 +57 0.003357 +58.1 0.215494 +60.2 0.005371 +65.1 0.008056 +68.8 0.001343 +70.3 0.004699 +72 100 +73.9 0.006713 +76.9 0.012755 +79 0.009398 +79.4 0.006042 +80.8 0.004699 +83.1 0.006042 +83.8 0.002014 +86.7 0.003357 +88.1 0.043636 +90 0.020811 +90.9 0.079216 +92.3 0.069146 +93.1 0.065118 +94.1 0.024839 +95 0.013426 +95.5 0.006042 +98.7 0.012755 +103.7 0.01007 +105.7 0.007385 +107 0.118824 +108.2 0.439715 +109.1 0.0866 +110 0.005371 +111.1 0.007385 +117.1 0.008056 +118.2 0.075188 +119.2 0.120838 +120 0.326933 +121.3 0.206767 +122.2 0.612916 +123.3 0.067803 +124.5 0.005371 +132.5 0.003357 +134 0.654538 +135.1 2.020677 +136.2 0.866004 +137.2 0.997583 +138.4 0.005371 +146.3 0.004699 +148.1 0.01007 +149.4 0.291353 +150.3 3.155209 +151.2 5.037594 +152.3 1.027121 +163.4 0.285983 +164.3 0.746509 +165.1 0.016783 +166.3 0.194012 +178.3 0.040951 +179 0.031552 +191.4 0.008056 +193.2 0.017454 +207.4 0.566595 +208.2 11.170113 +223.4 0.759936 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 10.349490000010064 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +70.1 87.5 +79.6 50 +90.9 100 +105.3 62.5 + +# SampleName = 3-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) +# InChIKey = OSJPPGNTCRNQQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.215193999991925 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011000000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +40.8 0.75188 +81 3.759398 +82 1.12782 +93.8 1.879699 +98.8 2.255639 +104.9 100 +108.9 1.12782 +114.9 0.75188 +122.8 3.007519 +124.2 5.263158 +133.8 3.007519 +151.4 2.631579 +154.9 7.142857 +169.7 3.383459 +187 3.007519 + +# SampleName = Na-Benzenolarginine ethylester +# InChI = InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) +# InChIKey = YQDHCCVUYCIGSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -176.4665639999521 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001110010000100010100111101001110011001010010000001100101011101101111111111111000000000000000000000000000 +43 0.234114 +43.9 0.037625 +45.2 0.043896 +53.2 0.025084 +55.2 0.447324 +56 0.027174 +57.1 0.083612 +57.4 0.020903 +59.2 0.043896 +60.1 0.41388 +68 0.3449 +69.2 0.121237 +70.1 13.833612 +71.1 7.332776 +72.1 2.123746 +73.2 0.392977 +74.2 0.050167 +75.2 0.033445 +77.1 21.118311 +77.9 0.06898 +79.3 0.76714 +80.3 0.106605 +80.9 0.165134 +82 0.033445 +83.3 0.018813 +84.9 0.232023 +86.1 0.041806 +87.1 0.058528 +88.1 0.020903 +91.1 0.079431 +95 5.401338 +96.2 0.175585 +97.1 0.829849 +98.1 0.69607 +99 0.869565 +102.3 0.016722 +102.9 0.039716 +104.1 1.59699 +105.1 100 +106 0.035535 +109.9 0.029264 +112.2 0.369983 +113.2 0.658445 +114.2 0.545569 +115.2 0.056438 +116.3 0.081522 +117.2 0.012542 +117.6 0.010452 +119.4 0.022993 +121.5 0.016722 +122.3 1.918896 +124 0.033445 +125.3 0.006271 +127 0.06689 +130.2 0.265468 +131 0.027174 +134 0.010452 +141.2 0.041806 +141.9 0.085702 +144.3 0.089883 +145.5 0.012542 +147.2 0.016722 +156.2 0.037625 +158.3 0.045987 +169.3 0.010452 +171.3 0.010452 +173.3 0.079431 +174.3 0.179766 +197.8 0.025084 +202.2 0.027174 +219.3 0.152592 +220.6 0.06689 +248.5 0.025084 + +# SampleName = 4,4'-Methylene bis(o-chloroaniline) +# InChI = InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 +# InChIKey = IBOFVQJTBBUKMU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.029743999975835 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000100000000010010000010111000000101100101100011010011101000000000000000000000000000 +112.1 0.045341 +120.8 0.170029 +123.4 0.1927 +124.2 0.113353 +127.8 0.102018 +128.4 0.113353 +129.1 0.124688 +130.3 1.065518 +139.7 0.090682 +140.3 0.079347 +142.9 0.045341 +153.7 0.034006 +156.1 0.850147 +175 0.068012 +185.3 0.294718 +192 0.045341 +193 0.022671 +207 0.226706 +208.4 0.045341 +213.3 0.056676 +217.6 0.068012 +218.5 0.124688 +231.1 0.215371 +232.2 0.158694 +235.3 0.260712 +249.1 0.068012 +250.2 1.813648 +267.3 100 +285.6 0.36273 + +# SampleName = Phosphorylcholine +# InChI = InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 +# InChIKey = YHHSONZFOIEMCP-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.59701009071318 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000011000000000000100001100000000000000000001000010000000000110001101010000101000100101100110100010101000111000001111000011110001011111110010000000000000000000000000000 +56.8 0.029223 +71.2 0.02557 +72.8 0.010959 +76.2 0.021917 +77.2 0.02557 +77.9 0.047487 +84 0.010959 +85.9 0.336061 +93.1 0.091321 +94.9 0.054793 +98.1 0.014611 +99.8 0.014611 +102.1 0.084015 +103 0.021917 +105 0.040181 +106.7 0.05114 +109 0.018264 +120.3 0.02557 +122.7 0.05114 +123.3 0.310491 +124 0.789012 +124.9 0.372589 +133.9 0.018264 +135.2 0.610023 +137.1 0.021917 +148 0.040181 +149.4 0.21917 +152.2 0.646552 +166.1 0.07671 +167.1 2.743279 +184.2 100 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +49.9 1.620102 +55.1 0.038574 +59.3 0.049595 +69.2 0.325123 +71.1 0.104701 +72.9 0.038574 +73.2 0.060616 +77.8 0.247975 +82.1 0.082658 +83 0.473908 +86.2 100 +90.9 0.027553 +97 0.468397 +100.2 0.506971 +103.8 0.027553 +113.8 0.225933 +115.3 9.96859 +132.1 86.174023 +150 0.077148 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +30.3 1.081783 +41.2 5.019472 +43.1 4.327131 +44.3 0.519256 +55.2 4.976201 +56.9 0.389442 +59.1 1.471225 +67.2 1.211597 +69.1 54.305495 +72.7 0.64907 +79.9 0.389442 +82.8 0.389442 +86.2 100 +97.3 0.605798 +100.2 0.519256 +115 0.865426 + +# SampleName = NOREPINEPHIRINE +# InChI = InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 +# InChIKey = SFLSHLFXELFNJZ-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000000010000100010000000110000000010001100011000001100011010101111011111011111000000000000000000000000000 +43.8 2.580645 +63 5.806452 +66.9 6.451613 +68.3 7.096774 +68.8 5.16129 +77 100 +79 36.129032 +80.8 5.16129 +82.4 1.935484 +89.1 9.032258 +89.5 1.290323 +91.1 6.451613 +93.2 7.741935 +95 12.903226 +106 7.096774 +107.1 12.903226 +110.1 7.096774 +136 7.096774 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.59870800002227 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +82.5 0.005609 +109.7 0.005609 +138.2 0.028045 +147.4 0.011218 +154.2 0.022436 +161.9 0.013088 +163.1 0.024305 +165.5 0.007479 +181 0.024305 +182.1 0.067307 +188.5 0.020566 +188.9 0.014957 +190.1 0.011218 +192.5 0.127136 +208.3 2.279101 +225.3 0.656246 +231 0.009348 +234 0.018696 +235.1 0.020566 +236.2 0.024305 +247 0.003739 +257.8 0.014957 +275.3 0.013088 +290.6 0.029914 +292.6 0.024305 +293.3 0.005609 +294.5 0.024305 +301.4 0.013088 +304.2 0.05048 +322.5 0.026175 +336.8 0.016827 +337.6 1.028306 +354.5 100 + +# SampleName = NOREPINEPHIRINE +# InChI = InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 +# InChIKey = SFLSHLFXELFNJZ-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000000010000100010000000110000000010001100011000001100011010101111011111011111000000000000000000000000000 +59.2 0.93985 +69 2.255639 +69.4 0.37594 +70.9 1.315789 +72.7 1.315789 +79.1 2.255639 +83 6.203008 +91 1.315789 +92.3 1.315789 +93 5.827068 +95.1 5.639098 +96 6.954887 +97.1 9.210526 +106.1 11.278195 +107.2 51.691729 +109.3 16.165414 +109.9 1.12782 +111.2 2.819549 +116.6 1.12782 +120.5 2.631579 +125.1 2.443609 +126 3.007519 +134.2 11.654135 +135.1 76.12782 +135.7 15.413534 +152.3 89.661654 +153.1 100 +170.1 17.293233 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -342.5288440000145 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +55.1 14.60177 +56.3 15.486726 +57.4 16.371681 +60.1 4.867257 +61.1 77.876106 +66.9 33.628319 +69 58.40708 +70.1 17.256637 +71.9 5.309735 +72.9 92.035398 +79.3 35.39823 +80.9 66.371681 +82.2 32.743363 +83 53.097345 +84 4.867257 +85.1 96.017699 +86.4 10.176991 +90.9 53.982301 +93.2 41.59292 +94 4.424779 +95.1 69.026549 +96.1 38.495575 +97 58.849558 +98.9 7.079646 +100.2 7.964602 +100.5 3.539823 +107.3 35.840708 +109.4 31.415929 +110.4 10.619469 +112 4.424779 +121 19.469027 +123.3 5.752212 +126.9 3.982301 +135.2 3.982301 +144.4 1.327434 +146.9 15.486726 +148.9 7.079646 +207.1 4.424779 +236.2 3.982301 +238.8 3.097345 +252.5 44.690265 +264.5 59.734513 +265.2 3.097345 +276.8 3.982301 +282.7 100 +325.3 3.097345 +330.4 1.327434 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.59870800002227 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +102.8 0.02465 +116.8 0.009244 +119.3 0.021568 +121.1 0.027731 +130 0.027731 +135.1 0.040055 +137.7 0.018487 +146.4 0.012325 +149.3 0.539208 +162.3 0.255739 +163.1 0.043137 +165 0.110923 +166.4 0.237252 +172.9 0.009244 +173.6 0.015406 +174.9 0.064705 +177.3 0.046218 +181 0.061624 +182.2 0.058543 +188 0.505315 +189.1 0.428285 +190.1 0.385149 +192.4 0.20644 +204 0.083192 +206.3 0.18179 +208.1 3.614235 +218.4 0.015406 +225 0.369743 +231.2 0.009244 +236 0.030812 +247.7 0.061624 +253 0.012325 +265.6 0.030812 +275.2 0.135572 +283.7 0.036974 +290.6 0.015406 +304.8 0.043137 +318.5 0.018487 +320.2 0.015406 +323.6 0.098598 +324.5 0.018487 +324.7 0.006162 +336.6 0.298875 +354.6 100 + +# SampleName = Oleandomycin +# InChI = InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3 +# InChIKey = RZPAKFUAFGMUPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -426.6523920000509 +# MSLevel = MS2 +# IonizedPrecursorMass = 688 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000001000001010000000000110011001010110010001001101100110001011001101011100111111010110111011111111110111000000000000000000000000000 +68.8 0.156169 +86.8 0.078084 +98.4 0.312337 +113.1 1.613743 +114 0.104112 +116.2 3.695992 +145 4.216554 +158.2 100 +223 0.130141 +250.1 0.104112 +267.6 0.286309 +271.4 0.234253 +302.5 0.858928 +543 0.130141 +544.7 54.68506 +688.6 3.930245 +689.2 0.104112 + +# SampleName = Oleandomycin +# InChI = InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3 +# InChIKey = RZPAKFUAFGMUPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -426.6523920000509 +# MSLevel = MS2 +# IonizedPrecursorMass = 688 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000001000001010000000000110011001010110010001001101100110001011001101011100111111010110111011111111110111000000000000000000000000000 +69.1 1.317234 +72.5 0.263447 +83.3 0.087816 +84.8 0.109769 +86.9 0.526894 +95 1.009879 +98.1 1.536773 +98.3 0.526894 +100 0.570801 +101 0.263447 +113.3 5.642151 +114.2 0.351262 +116.3 8.825467 +127.2 0.592755 +145.1 5.07135 +146.8 0.043908 +155.3 0.087816 +158 100 +176.5 0.131723 +203 0.175631 +249.3 0.329308 +267.4 0.131723 +271.1 0.153677 +544.8 2.546652 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.95289600007482 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +57 2.068966 +69.1 2.758621 +80.8 8.275862 +83.3 3.103448 +84.9 2.758621 +93 2.758621 +94.9 100 +97 7.241379 +101.2 5.172414 +101.4 1.37931 +105.2 2.413793 +106.9 3.103448 +111.1 8.965517 +118.9 2.068966 +121 94.137931 +130 1.724138 +131.1 2.758621 +135.4 1.034483 +136.1 1.034483 +139.2 54.827586 +149.4 13.103448 +157.2 7.931034 +159 2.413793 +161.3 1.37931 +162 3.448276 +164.2 18.965517 +164.6 4.482759 +167.3 5.172414 +185.2 62.413793 +199 2.068966 +203.1 14.482759 +207.5 4.137931 +208.9 3.448276 +209.7 1.37931 +281.4 1.724138 +332.5 1.724138 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 86 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +30.2 36.363636 +39.1 100 +41 92.307692 +42.3 16.783217 +43.2 16.783217 +44.2 6.293706 +57.4 2.097902 +69.1 6.293706 +79.1 1.398601 +86.4 6.293706 + +# SampleName = Palmatine +# InChI = InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 +# InChIKey = QUCQEUCGKKTEBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.6106040907539 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000001000000000000100000001000110110001000001110000100110011100000000011011011111111011011111111111000000000000000000000000000 +118.2 0.013698 +173.3 0.027396 +200.4 0.004566 +217 0.004566 +232.9 0.009132 +235.2 0.036527 +262.1 0.010654 +292.4 0.01522 +307.9 0.01522 +308.5 0.021308 +311.6 0.018264 +314 0.003044 +318 0.006088 +335.7 0.027396 +336.5 0.036527 +337.2 0.083709 +352.5 100 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.59870800002227 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +44.2 3.972688 +58.2 1.117318 +58.4 0.558659 +74.1 0.496586 +79.1 1.800124 +81.1 0.744879 +83.8 0.620732 +84.5 0.18622 +91 9.869646 +93.4 0.620732 +101.9 0.248293 +103.2 1.862197 +105.4 0.496586 +107.2 11.607697 +109.2 1.055245 +115.1 0.434513 +117.9 1.365611 +119.2 10.055866 +120.3 20.918684 +121.3 0.869025 +130.2 0.744879 +131.1 4.655493 +131.7 0.434513 +135.3 11.545624 +135.9 0.620732 +137.1 0.372439 +144.2 0.310366 +146.3 1.365611 +147.2 7.44879 +149.1 34.761018 +151.4 0.248293 +159.2 11.297331 +160.1 4.469274 +161.4 1.986344 +163.4 4.4072 +165.2 7.014277 +166.3 0.682806 +167.3 4.034761 +172.1 0.18622 +173.1 1.303538 +174.1 2.793296 +175.3 5.586592 +176.2 1.800124 +177.3 2.793296 +178.4 1.924271 +179.3 3.848541 +181.3 0.869025 +187.1 1.862197 +188.3 100 +189.2 96.648045 +190.3 3.227809 +191.5 0.993172 +193 0.434513 +195.2 6.207325 +204 1.055245 +205.4 2.917443 +206.1 9.000621 +207.1 10.676598 +209.2 8.069522 +217.5 10.055866 +219.6 2.545003 +221.5 0.558659 +222.6 1.117318 +223.2 2.607076 +225.5 1.365611 +231.2 0.682806 +233.3 0.620732 +235.3 14.52514 +237.4 7.07635 +238.3 0.434513 +245.6 1.613904 +247.4 19.925512 +248.6 0.806952 +249.4 1.303538 +251.5 0.372439 +253.7 0.496586 +261 0.744879 +263.2 6.765984 +265.4 4.345127 +266.5 1.303538 +267.3 2.420857 +275.6 18.001241 +276.4 1.241465 +277.8 0.682806 +278.6 1.924271 +279.1 0.931099 +279.9 0.558659 +281.3 0.434513 +290.4 0.682806 +291.6 1.055245 +292.2 1.365611 +293.5 2.29671 +295.2 0.744879 +303.7 0.310366 +304.5 0.620732 +305.4 0.372439 +306.6 1.179392 +307.7 0.434513 +320.3 3.848541 +320.7 4.345127 +321.6 1.489758 +332.4 1.179392 +334.4 2.358783 +336.4 0.806952 +354.5 1.055245 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -342.5288440000145 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +61.1 0.224845 +73 0.674536 +82.9 0.149897 +84.9 1.011804 +90.9 1.630129 +93.1 0.206108 +94 0.13116 +95.3 0.543376 +96.9 1.217913 +98.8 0.281057 +102.7 0.056211 +107 0.318531 +109.1 0.655799 +112 0.168634 +121 0.618325 +123.1 0.26232 +127 0.393479 +135.2 0.487165 +137.1 0.112423 +144.2 0.112423 +145.1 0.693273 +147.1 0.337268 +147.9 0.056211 +149.3 0.562114 +163.4 0.243583 +165.1 0.206108 +172.9 0.037474 +184.3 0.056211 +191.4 0.074948 +207.1 0.168634 +208.8 0.037474 +211.3 1.555181 +212.5 0.26232 +213.8 0.112423 +223.4 0.13116 +234.5 0.074948 +236.2 0.056211 +238.5 0.112423 +247.8 0.524639 +250.4 0.074948 +252.4 3.241521 +262.2 0.13116 +264.6 33.914184 +265.4 0.637062 +266.4 2.34214 +276.5 0.149897 +282.7 100 +300.8 3.05415 +318.4 0.337268 +324.8 0.899382 +325.6 0.093686 +333.2 0.037474 +341.4 4.834177 +341.9 0.074948 +353 0.037474 +359.2 0.393479 +359.9 0.056211 +378.7 0.299794 +396.8 0.880645 +408.9 0.599588 +414.9 0.936856 +426.7 1.873712 +429.4 0.655799 +444.8 4.215852 +462.9 1.873712 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 166 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +59 0.077712 +73.1 6.799813 +76.3 0.046627 +79 0.019428 +82.8 0.015542 +87.4 0.054399 +89 0.050513 +91.1 0.132111 +93 0.031085 +93.4 0.038856 +103.2 0.244793 +104.2 0.031085 +105.1 2.094343 +105.9 2.292509 +107 0.621697 +108.2 0.147653 +116.1 0.023314 +117 0.656668 +120.2 44.389182 +120.9 0.06217 +122.2 0.03497 +124.7 0.019428 +131.2 3.314423 +134 0.031085 +148.2 0.38079 +149.3 34.616879 +166.3 100 +184.1 0.038856 + +# SampleName = BENZAMIDE +# InChI = InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +# InChIKey = KXDAEFPNCMNJSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984400000206 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000000000010000000000000000010000001010000001000010000000100001000001100001100011111000000000000000000000000000 +22.7 4.081633 +44.1 18.367347 +68.9 11.564626 +77.2 100 +79 37.414966 +93 6.122449 +95.2 12.92517 +102.7 2.040816 +105.1 39.455782 +106 10.204082 +106.8 7.482993 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399996537 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +56.9 3.883495 +67.1 23.300971 +68.7 28.15534 +71 21.359223 +77.7 17.475728 +80.6 6.796117 +84 86.407767 +84.7 18.446602 +86.7 4.854369 +88.1 2.912621 +93.7 14.563107 +95.3 54.368932 +111.8 6.796117 +113.1 100 +130.1 38.834951 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399996537 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +69 100 + +# SampleName = Carbachol +# InChI = InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1 +# InChIKey = VPJXQGSRWJZDOB-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -120.08014009072099 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000010000001000000000000100000100000000000000000000000010001000000110001101010000100000100111100111110011001000011000001101100001110101011111110010000000000000000000000000000 +44.1 0.965665 +44.9 5.617916 +55.4 0.038517 +56.3 0.022009 +58 0.110047 +60.1 8.245295 +61.9 0.019258 +69.9 0.035765 +71 0.539232 +83.8 0.024761 +84 0.030263 +85 0.013756 +86.2 1.23253 +88.1 100 +104.1 0.828106 +147.3 0.06878 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399996537 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +41.1 62.5 +42.5 31.25 +64.9 56.25 +69.3 100 +77.1 87.5 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -342.5288440000145 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +56 0.770626 +57.2 0.861287 +61.1 5.43971 +67 1.087942 +69.3 2.175884 +70.2 0.453309 +71.1 0.815956 +73 7.207616 +79 1.450589 +80.9 5.031732 +82.3 2.130553 +83.2 3.037171 +84.5 0.226655 +85.1 8.43155 +86.1 0.453309 +90.9 8.839529 +93 3.671804 +94.1 0.317316 +95 5.711695 +96.1 2.629193 +96.9 8.295558 +99 0.679964 +101 0.226655 +102.6 0.317316 +107.2 3.717135 +109.4 5.303717 +110.4 0.861287 +111.3 2.175884 +115.3 0.725295 +117.3 0.271985 +121 2.94651 +123.4 1.133273 +124.4 0.271985 +127.2 1.450589 +133.1 0.226655 +134 0.543971 +135 2.674524 +145 0.861287 +146.9 2.402539 +148.9 2.810517 +151.2 0.226655 +153.4 0.226655 +165.3 0.770626 +166.2 0.226655 +174.4 0.181324 +184.4 0.362647 +193.4 0.543971 +197.1 0.135993 +207.5 0.861287 +211.3 1.813237 +223 0.362647 +236.5 0.226655 +247.3 0.407978 +252.6 16.364461 +260.3 0.135993 +264.6 36.400725 +264.9 0.679964 +266.6 1.631913 +276.3 0.815956 +282.7 100 +289.2 0.362647 +306.5 0.362647 +318.4 0.49864 +324.5 1.223935 +325.5 0.770626 +341.4 2.719855 +342.2 0.271985 +344.9 0.226655 +348.6 0.226655 +396.5 0.99728 +409 0.679964 +426.6 0.634633 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 10.349490000010064 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +39.3 100 +45.9 50 +62.6 58.333333 +70.1 33.333333 +78.7 50 +86.3 25 +91.3 41.666667 +95.2 91.666667 +105.4 41.666667 +106.5 25 +114.6 25 +122.5 33.333333 +137.4 58.333333 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 10.349490000010064 +# MSLevel = MS2 +# IonizedPrecursorMass = 169 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +54.7 2.017937 +62.9 6.502242 +73.2 2.690583 +79.2 16.816143 +90.7 1.569507 +92.9 8.295964 +105.1 76.681614 +106.9 5.605381 +109.8 2.242152 +111.4 1.345291 +114.6 0.672646 +120 0.896861 +123.2 2.242152 +132.9 5.605381 +133.9 1.793722 +137.1 100 +151.3 13.2287 +152.2 48.654709 +155.1 2.242152 +169.2 30.269058 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 +# InChIKey = AVKUERGKIZMTKX-NJBDSQKTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.90308800001503 +# MSLevel = MS2 +# IonizedPrecursorMass = 350 +# NumPeaks = 11 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +70.1 50 +71 22.916667 +72.1 100 +73.7 6.25 +81.4 8.333333 +82.2 41.666667 +86.5 12.5 +89.9 60.416667 +116.5 12.5 +124.5 8.333333 +127.9 14.583333 + +# SampleName = Metaraminol +# InChI = InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1 +# InChIKey = WXFIGDLSSYIKKV-RCOVLWMOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000110000000010001100010000000100011000101110001111111111000000000000000000000000000 +42 8.67052 +43.1 9.82659 +45 26.300578 +55.2 6.069364 +56 9.82659 +65.1 5.780347 +66.5 2.023121 +68 1.734104 +68.7 2.890173 +72.6 1.156069 +77 72.543353 +79.2 98.265896 +80.3 1.734104 +81.2 16.184971 +81.8 2.023121 +86.1 4.624277 +91.2 23.121387 +92.2 3.179191 +93 3.468208 +94.2 14.450867 +96.4 2.890173 +103.1 66.473988 +105.1 100 +107.3 29.190751 +107.9 4.624277 +109.1 10.115607 +110.8 0.867052 +114.9 12.138728 +116.8 2.023121 +120.1 4.046243 +123.3 3.757225 +131.1 5.780347 +134.2 9.82659 +135.4 5.780347 +135.9 7.225434 +149.4 1.445087 +150.1 5.202312 + +# SampleName = Piperazine +# InChI = InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2 +# InChIKey = GLUUGHFHXGJENI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100100010000100000010100010000001100000101110000011010000011000100001101101011010010101000000000000000000000000000 +22.9 0.509832 +41.3 1.893664 +42.3 4.879825 +43.1 1.529497 +44 100 +54.8 1.602331 +56 4.224326 +58.1 1.675164 +68.1 1.310998 +68.9 0.364166 +70.2 4.515659 +85.4 0.946832 +87.3 3.277495 + +# SampleName = Myosmine +# InChI = InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 +# InChIKey = DPNGWXJMIILTBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010010000000000001010100000000001100000111100000011000000011000101001001001011010011101000000000000000000000000000 +38.8 0.210305 +41 0.736067 +44.2 3.049422 +51.1 9.463722 +65.1 4.837014 +67.3 0.525762 +68.2 1.892744 +76.9 45.741325 +78.2 100 +79.2 7.360673 +80.2 5.152471 +90.1 2.313354 +91 13.354364 +92.2 3.575184 +95.1 2.628812 +95.8 0.946372 +101.6 1.051525 +101.9 1.892744 +103.2 2.418507 +104 16.824395 +105.1 27.549947 +117.1 12.933754 +118.3 5.888538 +119.5 0.525762 +127.6 0.42061 +129.9 1.051525 +130.9 3.364879 +145.1 2.628812 + +# SampleName = NICOTINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) +# InChIKey = DFPAKSUCGFBDDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001010000000000010000110000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +40.7 0.043943 +44 0.13183 +51.3 0.065915 +53.2 2.585323 +54.1 0.065915 +56.5 0.029295 +68 0.761682 +69.9 0.080562 +74.2 0.080562 +77.9 28.343343 +79 0.541966 +80.2 100 +82.9 0.021972 +95.1 0.54929 +96 7.924418 +105.2 0.908159 +106 2.739124 +122.1 0.029295 +123.1 16.163762 +124.1 0.439432 + +# SampleName = Betonicine +# InChI = InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 +# InChIKey = MUNWAHDYFVYIKH-RITPCOANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599999085 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000011000000010110000001011100100010001001100110000111001101001000011100010010111011111111110011000000000000000000000000000 +55 61.904762 +58.3 100 +70.7 14.285714 + +# SampleName = Metaraminol +# InChI = InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1 +# InChIKey = WXFIGDLSSYIKKV-RCOVLWMOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000110000000010001100010000000100011000101110001111111111000000000000000000000000000 +42.8 0.169827 +45 0.792528 +45.3 0.481177 +50.4 1.018964 +55.1 0.141523 +60.9 0.283046 +62.8 0.198132 +69 0.481177 +72.7 1.075573 +74.1 0.339655 +75.1 0.792528 +78.4 0.339655 +79.3 0.113218 +80.9 1.839796 +86.3 0.566091 +89 15.850552 +90.7 0.566091 +93 0.141523 +94.9 1.018964 +99 0.424568 +100 0.509482 +100.8 0.31135 +102.7 0.254741 +105.2 11.803 +106.9 0.962355 +107.4 0.31135 +109.3 8.717804 +114.6 0.283046 +117 0.169827 +117.6 0.226436 +122.1 0.367959 +123.2 2.066233 +131.8 0.735918 +133.1 15.284461 +135.1 0.792528 +136 2.802151 +136.8 0.169827 +150.2 100 +151.3 4.868384 +168 0.990659 + +# SampleName = Methoxamine +# InChI = InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 +# InChIKey = WJAJPNHVVFWKKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.11940399996047 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000010001010000000000000000110000000010001100010000000101011010111110001111111111000000000000000000000000000 +39.1 0.161476 +41.2 1.476355 +42.2 10.911188 +43.1 5.605536 +45 0.622837 +50.9 0.207612 +53.2 0.299885 +55.2 31.926182 +56.3 9.273356 +57.2 1.6609 +65.1 8.189158 +67 18.523645 +68.9 1.361015 +73.9 0.322953 +74.8 0.092272 +77.1 52.249135 +77.9 19.008074 +79.1 28.788927 +80 3.598616 +81 8.189158 +82 1.476355 +83.1 2.029988 +85.2 0.299885 +88.9 1.291811 +90 1.77624 +91.1 98.362168 +92.1 3.66782 +93 12.802768 +94.2 11.026528 +95.1 30.265283 +96 0.761246 +100.8 0.369089 +102.1 2.053057 +103.2 31.972318 +104.1 18.823529 +105.1 20.645905 +106.3 6.735871 +107.2 8.05075 +108.3 9.457901 +109.4 15.570934 +110.3 1.914648 +114.1 0.276817 +115.3 9.757785 +116.2 1.753172 +117.3 6.666667 +118.2 80.507497 +119.4 61.799308 +120.2 6.574394 +121.3 17.070358 +122.1 2.076125 +123.2 100 +124.3 0.530565 +127 0.94579 +127.9 1.176471 +128.4 0.761246 +130.2 27.843137 +131.2 25.121107 +131.9 29.757785 +133 3.506344 +134.1 1.868512 +135.3 3.206459 +136.2 21.753172 +137.1 8.073818 +138 10.88812 +141.2 0.161476 +144.3 0.253749 +145.2 1.6609 +146.3 21.77624 +147 64.359862 +148.1 6.874279 +148.9 4.152249 +149.9 0.553633 +152 0.161476 +160.1 0.184544 +161.3 14.394464 +162.4 22.237601 +163.8 1.614764 +164.3 5.490196 +178.2 0.322953 +179.2 0.184544 + +# SampleName = Betonicine +# InChI = InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 +# InChIKey = MUNWAHDYFVYIKH-RITPCOANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599999085 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000011000000010110000001011100100010001001100110000111001101001000011100010010111011111111110011000000000000000000000000000 +42.9 31.932773 +55.1 82.352941 +57.2 10.084034 +58.2 15.12605 +59.2 10.92437 +66.9 18.487395 +69.2 33.613445 +71.3 52.941176 +73.1 15.966387 +73.4 2.521008 +78.7 18.487395 +81.1 28.571429 +83.1 63.02521 +85 20.168067 +85.3 5.042017 +88.2 78.151261 +91.1 11.764706 +97 38.655462 +100.4 1.680672 +102.1 12.605042 +104.9 5.882353 +107.2 24.369748 +113.9 2.521008 +125.1 5.882353 +142.7 4.201681 +143.3 6.722689 +160.1 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +26.6 0.058628 +39.1 0.166113 +50 0.136799 +51.1 17.588431 +53.1 0.498339 +65.2 0.830565 +66.1 0.234512 +67 0.048857 +69.1 0.048857 +73.9 0.097714 +74.8 0.21497 +76.1 0.087942 +77.1 100 +77.9 1.172562 +79.1 11.28591 +89.1 0.107485 +90.1 0.048857 +91.2 0.068399 +95 4.191909 +96.3 0.029314 +102.4 0.625366 +102.9 5.247215 +105 1.055306 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +38.6 0.062054 +41 0.35681 +42 0.465405 +54.6 0.155135 +55.1 4.70059 +56.2 27.645051 +57.2 0.403351 +64.9 0.465405 +67.1 4.157617 +67.8 0.651567 +69 1.970214 +70.2 0.248216 +77 0.108594 +80 0.093081 +82 1.24108 +84.1 100 + +# SampleName = Myosmine +# InChI = InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 +# InChIKey = DPNGWXJMIILTBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010010000000000001010100000000001100000111100000011000000011000101001001001011010011101000000000000000000000000000 +50.1 0.051865 +69 0.129661 +75.5 0.015559 +77.9 0.020746 +83.3 0.497899 +89.2 0.051865 +98.1 0.015559 +100.8 0.015559 +105 0.08817 +107.1 0.015559 +110.8 0.051865 +112.4 0.077797 +115.3 0.24895 +129 0.108916 +129.9 1.037291 +132.2 0.031119 +145 0.08817 +147.1 100 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +43.9 5.560882 +49.9 0.862895 +55 7.38255 +59.3 7.478428 +68.3 0.862895 +69.3 12.272291 +71 0.958773 +71.4 0.383509 +72.8 2.780441 +78.8 0.383509 +83.3 2.780441 +85.9 4.2186 +87.2 4.506232 +90 100 +97.1 11.792905 +100.2 3.068073 +113.8 3.739214 +115 20.230105 +132.1 32.694151 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +29.8 0.607533 +39 0.850547 +40.9 3.6452 +42.2 2.55164 +43.1 1.45808 +44.2 0.72904 +54.3 2.065614 +55.2 15.917375 +56.2 97.205346 +65.1 3.28068 +67.2 14.216282 +67.8 6.682868 +69.1 11.786148 +82.3 3.523694 +83.1 0.486027 +84.3 100 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +40.9 10.9375 +43 42.1875 +44.1 100 +55.1 21.875 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +40.9 7.772021 +43 25.906736 +44 100 +55.2 43.005181 +57.4 2.072539 +59 20.725389 +69 39.378238 +71.8 3.108808 +72.9 13.989637 +83.1 4.663212 +86 3.626943 +87 6.217617 +90.2 40.932642 +97 8.80829 +100.2 5.181347 +114.8 4.663212 +132 7.253886 + +# SampleName = BENZAMIDE +# InChI = InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) +# InChIKey = KXDAEFPNCMNJSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984400000206 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000000000010000000000000000010000001010000001000010000000100001000001100001100011111000000000000000000000000000 +43 3.278689 +44 18.032787 +50.7 4.098361 +77.1 100 +79 8.196721 +80.4 3.278689 +104.6 5.737705 +106.2 13.934426 + +# SampleName = Myosmine +# InChI = InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 +# InChIKey = DPNGWXJMIILTBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010010000000000001010100000000001100000111100000011000000011000101001001001011010011101000000000000000000000000000 +41.1 1.072386 +43.9 3.485255 +51.1 2.502234 +64.9 2.5916 +67.3 0.446828 +68.9 0.625559 +76.6 2.770331 +77.1 43.789097 +78 88.293119 +79.1 4.736372 +80.2 6.970509 +91.2 16.89008 +92.1 10.187668 +93 2.859696 +94.1 0.80429 +95 2.859696 +96 3.395889 +102 1.876676 +103.2 11.974978 +104 71.045576 +105 100 +105.6 4.736372 +110.1 0.446828 +116.9 18.588025 +118.1 20.196604 +119.7 4.468275 +120.3 11.974978 +127.8 2.144772 +130.2 16.800715 +131 5.272565 +132 5.719392 +145.2 19.928508 +147.1 21.983914 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +43 23.170732 +44.1 100 +45.2 4.878049 +55.2 25.609756 +58.9 6.707317 +69.1 8.536585 +72.9 3.04878 +80.9 2.439024 +82.8 3.04878 + +# SampleName = NICOTINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) +# InChIKey = DFPAKSUCGFBDDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001010000000000010000110000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +38.5 0.026176 +53.1 0.034901 +54.9 0.026176 +67.1 0.01745 +67.9 0.052351 +73.4 0.030538 +74 0.104703 +77.9 4.048512 +80 26.668703 +95 0.248669 +96 5.108629 +105.1 0.218131 +106.1 4.223017 +121.3 0.065439 +123.1 100 +124.2 0.567141 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 86 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +30 1.211148 +39.2 0.642055 +41.2 13.51233 +43.1 0.598278 +44.2 1.050635 +65.2 0.058369 +67.1 1.619729 +69.2 27.404057 +86.2 100 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +15 0.024898 +39.3 0.182588 +41.1 0.157689 +41.9 0.224085 +42.9 0.091294 +44.2 5.353141 +51.1 0.74695 +52.3 0.058096 +53.3 0.705453 +54.2 0.398373 +56 0.157689 +57.2 0.049797 +58.3 0.190887 +63.1 0.157689 +64.3 0.091294 +65.1 11.237447 +66 0.630758 +67.1 1.33621 +68.2 0.116192 +69.3 0.273882 +70 0.630758 +74.9 0.091294 +77.1 32.54212 +78.1 17.885302 +79.3 5.693419 +80 8.697817 +81.3 0.049797 +82.1 1.386007 +84.2 5.452735 +89.1 16.059424 +90.1 37.554984 +91.1 4.232716 +91.9 11.071458 +93.2 6.100091 +94.2 0.307079 +95 1.460702 +96.3 0.879741 +100.9 0.431571 +102.1 1.925471 +103 22.53299 +104.1 0.771848 +105 1.170222 +106.1 11.063159 +110.3 0.29878 +115.1 3.618558 +116.5 2.53963 +117.2 100 +118.2 3.361275 +119.2 0.141091 +120.2 0.937837 +128 2.489833 +130.2 44.866794 +131 0.863142 +131.9 0.323678 +146.4 0.091294 +163 0.041497 + +# SampleName = Neostigmine +# InChI = InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 +# InChIKey = ALWKGYPQUAPLQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -151.38026809071903 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000010000001000000000000000000100000000000000000000000010000000000110000001000100000000100010110001000011001100000101000001111000111010101111111111000000000000000000000000000 +42.2 0.013217 +44.1 0.102209 +56.2 0.274907 +57.1 0.002643 +58.2 0.266977 +59 0.011454 +60 0.003524 +65.2 0.073132 +66.8 0.014979 +67.7 0.007049 +68.1 0.014979 +69.7 0.004406 +70.4 0.006168 +72.1 100 +76.1 0.004406 +77.3 0.036126 +77.9 0.059034 +79.2 0.064321 +79.8 0.014098 +81 0.020266 +88.1 0.016741 +90.1 0.017622 +91 0.117188 +92 0.113663 +93.1 0.081943 +94.2 0.042293 +95.3 0.024671 +98.8 0.006168 +101.1 0.003524 +103.2 0.006168 +106.3 0.080181 +107 0.328655 +108.2 0.911951 +109.1 0.084587 +110.4 0.008811 +116.9 0.019384 +118 0.093398 +119.1 0.065202 +120.1 0.458178 +121.3 0.179747 +122.2 0.70577 +123 0.02379 +128.1 0.004406 +134.1 0.292529 +135.2 0.619421 +136.2 0.86437 +137.1 0.957768 +147.4 0.004406 +148.4 0.013217 +149.1 0.038769 +150.3 4.344761 +151.4 0.978034 +152.1 0.19032 +161.4 0.005287 +163.2 0.065202 +164.3 0.091636 +178.2 0.008811 +207.5 0.051104 +208.2 0.125118 +223.4 0.006168 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.97186600002533 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +74.9 5.263158 +96.9 13.684211 +105 32.631579 +136.1 15.789474 +139.2 3.157895 +152.9 43.157895 +163 2.105263 +175.2 44.210526 +220.4 5.263158 +229 4.210526 +239.5 100 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 116 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +50.4 0.025525 +70.1 11.643836 +80 0.051051 +81.1 0.446694 +83.8 0.114864 +87.6 0.021271 +97.8 0.11061 +99.1 2.195184 +116.2 100 + +# SampleName = Purine +# InChI = InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) +# InChIKey = KDCGOANMDULRCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.87212799999463 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110010000000000001010010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +46.9 0.137408 +60.9 0.141572 +61.4 0.029147 +62.8 0.612092 +67 0.124917 +76.9 0.349767 +86 0.054131 +94.1 4.459527 +103.8 0.033311 +121 100 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +39 0.017744 +42 0.021687 +44.1 1.482591 +54.2 0.065061 +58.2 0.080833 +65 0.069004 +66.9 0.096605 +68.8 0.02563 +70.1 0.346989 +71.9 0.015772 +73.7 0.021687 +76.9 0.250384 +77.8 0.52837 +79.1 0.486968 +80 5.210757 +82.1 0.396278 +84.2 8.552502 +88.9 0.05126 +90.2 0.181381 +91.2 0.87536 +92.1 3.046016 +93.1 0.599345 +94.1 0.847758 +94.7 0.033516 +96.3 0.070975 +99 0.007886 +99.9 0.011829 +101.9 0.013801 +102.9 1.163203 +104.2 0.122235 +104.9 1.949844 +106.1 31.893458 +108.1 0.033516 +110.2 0.100548 +113.9 0.047317 +115.1 4.581838 +116.1 0.134064 +117.1 85.911439 +118.3 0.942392 +119 0.173495 +120.2 14.084618 +121.1 0.009858 +128.2 0.159694 +129 0.05126 +130.1 100 +131 1.807894 +132.1 32.331138 +134.1 0.179409 +139.9 0.007886 +144 0.019715 +146.2 0.072947 +147.9 0.015772 +161.3 0.005915 +163.2 3.408777 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +28.6 0.009585 +30.1 0.019169 +39.1 0.033546 +40.9 0.052715 +42.2 0.095845 +44.1 2.487181 +51 0.026357 +53 0.160541 +54.4 0.177313 +55.4 0.026357 +56.1 0.040734 +57.1 0.040734 +58.2 0.110222 +65.1 1.564671 +66 0.079072 +67.1 0.273159 +68.3 0.04313 +69 0.040734 +70.1 0.392965 +72 0.011981 +73.9 0.011981 +77.1 4.262711 +77.9 4.051852 +79.1 2.32664 +80.2 5.185221 +82.2 0.613409 +84.1 5.161259 +85.9 0.011981 +89.1 0.905736 +90.2 4.957589 +91.2 2.048689 +91.9 7.72272 +93.2 2.527915 +94.1 0.392965 +95.3 0.323477 +96.2 0.359419 +100.5 0.023961 +101.8 0.182106 +103.2 8.479896 +104 0.280347 +105.1 1.713231 +106.1 16.629127 +107.5 0.03115 +110.3 0.234821 +115.3 3.802655 +116.3 0.438491 +117.2 100 +118.3 1.904922 +119.3 0.189294 +120.2 4.200412 +128.2 1.099823 +129.3 0.220444 +130.1 57.466334 +131 1.562275 +131.9 2.904107 +134.1 0.050319 +142.4 0.007188 +143.6 0.021565 +146.1 0.081468 +162.9 0.021565 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199996341 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +39 0.074421 +40.9 0.170104 +42 0.201999 +43.2 0.308314 +45.1 0.053158 +53.2 0.893047 +54.2 0.244525 +55.3 0.669785 +56 0.106315 +64.9 4.486498 +66 2.126302 +66.9 2.370827 +67.8 0.765469 +69.1 0.648522 +70.2 0.031895 +76.9 37.433553 +78 3.901765 +79.2 28.077823 +80 10.833511 +81.1 17.967255 +82.3 1.817989 +83 0.361471 +85.9 0.042526 +89 0.201999 +90.1 0.053158 +91.2 1.945567 +92.2 0.435892 +93.1 1.328939 +94.1 9.84478 +95.2 5.018074 +96.1 6.910483 +97.3 0.318945 +104 0.35084 +105.2 0.669785 +106.1 25.239209 +107 2.987455 +108.2 1.754199 +109.3 1.180098 +115.9 0.063789 +118.9 0.063789 +119.9 0.063789 +121.2 0.063789 +122.3 1.116309 +123.2 4.22071 +124.1 8.271316 +125.9 0.095684 +132.1 0.063789 +134.1 100 +135 0.42526 +136 0.191367 +137.3 1.350202 +149.9 0.552839 +152.2 2.39209 + +# SampleName = Pseudopelletierine +# InChI = InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3 +# InChIKey = RHWSKVCZXBAWLZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.64009999998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000100000001000110010001001001100010100110000111001000010000010101101010111010110111000000000000000000000000000 +35.8 0.041224 +44.8 0.113367 +50.1 0.329795 +58.3 0.05153 +62.8 0.072143 +69.8 0.504998 +71.1 0.103061 +72.7 0.329795 +74.3 0.164897 +74.9 0.092755 +76.8 0.030918 +78.6 0.041224 +81.1 0.206122 +89.9 0.041224 +91.1 0.65959 +92.6 0.05153 +94.1 1.463465 +95 4.431619 +96 10.738947 +96.7 0.195816 +98.3 0.298877 +102.7 0.103061 +105.3 0.154591 +109.2 0.267958 +112.4 3.267031 +119.2 1.308874 +122.3 0.05153 +136 0.855406 +137.3 6.935999 +154.2 100 + +# SampleName = Propylthiouracil +# InChI = InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) +# InChIKey = KNAHARQHSZJURB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -58.65993999998409 +# MSLevel = MS2 +# IonizedPrecursorMass = 171 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000010000110000000000010011000000100110000110000000100011111101101100001100010000010100111001001000011100111111000000000000000000000000000 +63 1.762648 +67 0.067277 +68.8 0.20183 +70 0.511302 +72.1 0.524758 +74.2 0.107643 +77.1 1.305167 +80.6 0.148009 +82.1 0.134553 +83.3 0.242196 +84.2 0.390205 +84.9 0.215285 +85.9 0.255651 +86.8 0.040366 +89.2 0.914962 +93.1 0.161464 +95 0.430571 +96.4 0.067277 +97.2 0.174919 +98 0.107643 +110.2 0.134553 +111.6 0.242196 +112.1 14.921959 +120.3 0.067277 +121.3 0.080732 +125.9 0.215285 +128.9 1.43972 +135.2 0.551668 +136.2 0.161464 +137.3 0.592034 +139.3 0.121098 +142 0.094187 +142.9 0.444026 +143.4 0.080732 +153.4 0.645856 +154 22.241658 +171.2 100 +205 0.134553 + +# SampleName = Benzamidine +# InChI = InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) +# InChIKey = PXXJHWLDUBFPOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000000000000010010000000010000000000101000101100001010011101000000000000000000000000000 +43.2 0.290132 +51.1 1.959937 +52.9 0.037038 +57 0.015433 +65 0.018519 +67 0.043211 +71.2 0.046298 +75.1 0.049384 +77.1 100 +79.4 0.015433 +82.8 0.006173 +85 0.027779 +95.1 6.654526 +96.9 0.033952 +101.8 0.021606 +103 0.058644 +104.1 35.454798 +105.3 0.148153 +112.3 0.021606 +118.8 0.015433 +121.3 0.126547 +122.4 0.049384 +124.8 0.015433 +155.2 0.00926 + +# SampleName = NOREPINEPHIRINE +# InChI = InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 +# InChIKey = SFLSHLFXELFNJZ-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000101000000000010000100010000000110000000010001100011000001100011010101111011111011111000000000000000000000000000 +43.9 2.015504 +54.8 1.24031 +64.7 1.395349 +68.7 1.705426 +70.5 0.620155 +77 6.976744 +78.9 19.844961 +80 1.395349 +80.9 3.100775 +81.3 2.325581 +83.3 5.116279 +89.2 1.705426 +90.9 3.410853 +92.1 1.085271 +93 11.782946 +95 6.511628 +96.2 13.178295 +97.3 7.596899 +99.8 1.395349 +105.8 17.054264 +106.9 100 +109.3 12.55814 +110.3 2.635659 +111.3 1.550388 +116.3 1.085271 +116.8 1.860465 +123 1.550388 +124.9 1.085271 +134.2 16.589147 +135.1 13.953488 +136.1 36.27907 +152.2 3.565891 +153 9.147287 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199996341 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +44.8 0.004916 +69.2 0.061446 +77.4 0.014747 +78.8 0.071278 +79.9 0.017205 +81 0.039326 +82 0.027036 +83.2 0.081109 +83.4 0.022121 +91.4 0.031952 +93.1 0.09094 +93.8 0.017205 +95.3 0.078651 +96 0.356388 +97 0.100772 +105.9 0.12535 +106.8 0.115519 +109.2 0.245785 +109.9 0.012289 +111 0.044241 +121 0.152387 +123.1 0.191712 +124.2 1.823723 +134.1 22.867817 +135.1 0.152387 +136.8 0.03441 +150.3 0.113061 +151.2 0.014747 +152.3 100 +153.3 0.577594 +170.1 15.717937 + +# SampleName = Propylthiouracil +# InChI = InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) +# InChIKey = KNAHARQHSZJURB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -58.65993999998409 +# MSLevel = MS2 +# IonizedPrecursorMass = 171 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000010000110000000000010011000000100110000110000000100011111101101100001100010000010100111001001000011100111111000000000000000000000000000 +41.2 10.485934 +43 12.531969 +44.2 6.138107 +46.7 1.790281 +53.9 2.30179 +55.3 14.322251 +56.4 7.672634 +57.4 2.30179 +60.1 93.861893 +63.3 1.023018 +65.1 27.365729 +66.9 97.953964 +68.2 9.462916 +69 34.015345 +70.3 82.608696 +71.8 16.112532 +77 3.069054 +80.2 3.836317 +81 10.485934 +82.2 8.184143 +83.1 21.994885 +84.1 12.02046 +85.1 6.138107 +86.1 89.514066 +91.9 14.322251 +93 7.672634 +95.1 20.971867 +95.9 5.626598 +96.3 3.069054 +97 2.30179 +97.7 5.11509 +98.5 3.324808 +109.3 2.046036 +110 2.813299 +112 100 +114 12.02046 +120.1 2.046036 +125.3 2.813299 +127.2 0.767263 +135.1 2.813299 +141.9 3.069054 +153.8 23.017903 +171 2.30179 +416.4 5.370844 + +# SampleName = Propylthiouracil +# InChI = InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) +# InChIKey = KNAHARQHSZJURB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -58.65993999998409 +# MSLevel = MS2 +# IonizedPrecursorMass = 171 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000010000110000000000010011000000100110000110000000100011111101101100001100010000010100111001001000011100111111000000000000000000000000000 +41.1 0.571726 +43.8 0.4158 +46.2 0.831601 +55.4 1.143451 +60 7.900208 +63.1 2.702703 +65.1 0.727651 +66 0.259875 +67.2 13.357588 +68.1 1.299376 +69 4.83368 +70.1 22.297297 +71 1.039501 +71.9 3.794179 +76.9 3.066528 +78 0.831601 +79.9 0.779626 +81 1.039501 +82.2 2.027027 +82.9 1.663202 +84.1 5.561331 +84.9 1.715177 +86.1 19.95842 +87 0.31185 +88.7 0.4158 +91.9 3.170478 +93.1 2.286902 +94.1 0.987526 +95.1 10.654886 +95.8 2.598753 +97.9 1.247401 +98.7 1.767152 +108.2 0.4158 +109 1.195426 +110.2 1.091476 +111.2 0.571726 +112.1 100 +113.8 0.623701 +120 0.883576 +126.1 1.871102 +128.2 0.519751 +128.8 3.534304 +129.4 0.31185 +135 1.767152 +135.8 0.779626 +137.1 3.222453 +141.9 1.871102 +143.2 0.883576 +153 2.286902 +154 61.382536 +171.2 24.116424 + +# SampleName = Propylthiouracil +# InChI = InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) +# InChIKey = KNAHARQHSZJURB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -58.65993999998409 +# MSLevel = MS2 +# IonizedPrecursorMass = 171 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000010000110000000000010011000000100110000110000000100011111101101100001100010000010100111001001000011100111111000000000000000000000000000 +62.8 0.496291 +77 0.185428 +77.3 0.038176 +77.9 0.049084 +79.3 0.049084 +80.2 0.054538 +88.9 0.032723 +93.1 0.016361 +99.1 0.065445 +100.8 0.016361 +104.8 0.021815 +106.7 0.447208 +108.4 0.032723 +111.2 0.163613 +112 0.212696 +117.2 0.059991 +119.2 0.04363 +121.2 1.90336 +122.1 0.059991 +128.2 0.021815 +135.2 0.681719 +136.1 0.059991 +137.3 0.021815 +138.1 0.032723 +138.9 0.39267 +140.6 0.049084 +153.3 0.403578 +154.1 1.156195 +171.2 100 + +# SampleName = Pralidoxime +# InChI = InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1 +# InChIKey = JBKPUQTUERUYQE-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -78.21532809072096 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000100000000000001000001010001100100000100000001100111001000000000100000010110100000000000010000100000101100001010110111000000000000000000000000000 +39.2 1.551724 +40.1 1.724138 +51.2 4.482759 +53.1 1.206897 +65.1 73.793103 +66.2 85.344828 +67.2 28.62069 +76 1.551724 +77.2 1.034483 +78.1 80.689655 +79.1 3.62069 +92.1 100 +93 77.241379 +96.1 3.62069 +102.8 1.896552 +110.2 6.724138 +118 0.517241 +119.2 12.931034 + +# SampleName = Nalidixate +# InChI = InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) +# InChIKey = MHWLWQUZZRMNGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010000000000000010000000001110000000100010000000111110001000000101000001111001100000001111100111110111011111111111111000000000000000000000000000 +102 0.018767 +105.1 0.028151 +114.1 0.018767 +115.4 0.023459 +119.1 0.145444 +120.9 0.065685 +122.8 0.056301 +125 0.023459 +128.1 0.051609 +132.7 0.028151 +134.8 0.070376 +137.4 0.037534 +138.9 0.093835 +142.9 0.032842 +144.3 0.10791 +152.8 0.051609 +157.4 0.060993 +162.8 0.014075 +165.1 0.103219 +169.1 0.028151 +171.4 0.023459 +173.3 0.060993 +175 2.167589 +178.8 0.084452 +181.1 0.018767 +184.1 0.060993 +185.1 0.014075 +187.3 0.136061 +197.3 0.478559 +198.6 0.018767 +201.2 0.140753 +202.9 0.032842 +215.3 12.82725 +216.2 1.158863 +217.3 0.051609 +233.2 100 + +# SampleName = Pralidoxime +# InChI = InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1 +# InChIKey = JBKPUQTUERUYQE-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -78.21532809072096 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000100000000000001000001010001100100000100000001100111001000000000100000010110100000000000010000100000101100001010110111000000000000000000000000000 +58.1 0.155736 +59.8 0.242256 +60.5 0.034608 +62.2 0.138432 +77.8 0.328777 +79.7 0.207648 +82.9 0.121128 +92.2 3.114726 +93.1 35.905866 +95.9 0.08652 +101.7 0.069216 +105.2 0.328777 +108.2 2.284132 +109.3 0.207648 +110 1.107458 +119.1 90.794255 +120.1 33.119917 +137.3 100 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +40.9 1.390821 +42.1 41.794159 +43.1 1.112656 +44 3.477051 +44.9 2.781641 +45.8 0.834492 +51.1 1.668985 +53.1 1.251739 +55.4 2.573018 +56 6.606398 +57.3 8.831711 +62.8 0.973574 +65.1 44.019471 +66 4.72879 +66.9 3.198887 +68.2 0.486787 +69 0.486787 +70.2 0.208623 +74.9 0.69541 +76.9 97.009736 +78 2.781641 +79.1 45.132128 +80 9.179416 +81.1 9.109875 +89.4 6.119611 +90.1 13.143255 +91.2 100 +91.9 11.961057 +93.1 5.076495 +94.1 31.710709 +95.1 5.632823 +101.9 0.417246 +102.9 4.589708 +104.2 0.556328 +105.1 1.182197 +106.2 21.488178 +107.2 97.148818 +108.2 7.579972 +109.2 3.685675 +109.9 0.556328 +116.2 5.980529 +117.3 8.692629 +118.1 14.673157 +119.2 2.086231 +120.2 13.143255 +131.2 1.043115 +132.1 0.973574 +133.1 2.01669 +134.1 23.922114 +135.1 4.589708 +148.4 0.486787 +410.5 0.417246 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399996537 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +57.4 4.524887 +62.6 1.357466 +67.1 9.954751 +68.9 8.597285 +70.8 7.239819 +73.3 1.357466 +77.8 7.692308 +80.9 8.597285 +84 100 +85.1 4.072398 +86.8 3.167421 +95.1 24.886878 +102 1.809955 +112.9 41.628959 +130.2 27.60181 +155.1 1.809955 + +# SampleName = 1-OCTYLAMINE +# InChI = InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 +# InChIKey = IOQPZZOEVPZRBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.025607999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +27.3 4.477612 +39.3 12.686567 +41.2 100 +43 54.477612 +102.3 2.985075 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +42 0.080929 +43.8 0.011561 +44.9 0.110988 +46.2 0.136422 +49.9 0.073992 +54.9 0.009249 +57.3 0.073992 +58.2 0.006937 +59.7 0.006937 +64.6 0.004624 +68.7 0.027747 +72.8 0.055494 +74.1 0.046245 +74.8 0.025435 +79.3 0.023122 +81.1 0.365335 +83.2 0.025435 +84 0.011561 +86.3 0.011561 +89.1 1.153811 +91 6.20838 +92.8 0.094802 +93.2 0.152608 +94.1 0.050869 +95.2 0.036996 +101.1 0.02081 +102 0.006937 +102.7 0.043933 +104.9 0.203478 +106 0.062431 +107 0.548002 +108.1 0.180355 +109.1 10.335738 +114.6 0.016186 +117.1 0.552627 +117.8 0.136422 +119.1 5.170181 +119.9 0.053182 +121.2 2.124954 +122.3 0.397706 +123.4 0.104051 +129.9 0.04162 +131.1 0.027747 +131.8 0.677488 +133.2 0.180355 +134.2 0.196541 +135.1 5.773677 +136 0.152608 +148.3 0.053182 +150.2 100 +151.3 0.256659 +168.3 0.7931 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.80368799998541 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +68.9 1.164725 +83.1 1.331115 +87.3 1.331115 +89.2 0.831947 +89.9 0.665557 +97.1 0.332779 +98.5 1.164725 +104 51.747088 +104.9 6.988353 +111.3 0.665557 +113 1.331115 +115.9 1.164725 +121 10.648918 +123 0.998336 +131.7 0.831947 +132.7 0.831947 +137.4 0.998336 +141.1 2.163062 +142.7 0.665557 +159 5.657238 +161 3.327787 +162 1.996672 +164.9 2.163062 +184.1 4.159734 +186.7 2.995008 +201.2 5.490849 +202.3 15.973378 +219.3 100 + +# SampleName = O-Phosphoserine +# InChI = InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 +# InChIKey = BZQFBWGGLXLEPQ-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -16.199605999958067 +# MSLevel = MS2 +# IonizedPrecursorMass = 186 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000011000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +50 1.467972 +66.6 0.489324 +68.8 0.355872 +70 9.519573 +76.2 0.177936 +80.8 1.601423 +84.9 0.489324 +85.4 0.22242 +88.2 100 +89.1 0.177936 +91.1 0.578292 +93.1 6.895018 +95.1 1.379004 +97.9 0.311388 +105.2 0.88968 +107.2 4.359431 +109.1 3.113879 +113.2 0.177936 +118.9 0.355872 +123.1 1.912811 +132.1 0.311388 +133.2 3.603203 +149.9 3.069395 +151.1 2.135231 +153.3 0.133452 +169.1 1.601423 +186 2.446619 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +36 0.10838 +43.6 0.004014 +50.1 1.345723 +54 0.035123 +61.1 0.008028 +62.1 0.007025 +63.3 0.009032 +68.2 0.089313 +69.1 0.066232 +72.9 0.014049 +75.8 0.023081 +76.8 0.01706 +77.1 0.014049 +79.2 0.061215 +87 0.091321 +88.9 0.018063 +90.3 0.059208 +102.8 0.208733 +104.4 0.753645 +105.1 100 +105.6 1.653805 +106.9 0.008028 +122.2 74.173348 +130.5 0.011039 +138.7 0.003011 +140.1 0.025088 +141.6 0.003011 +169.3 0.010035 +171.3 0.02007 +201.2 0.005018 +211.1 0.002007 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399996537 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +56.2 100 +66.9 66.666667 +68.8 40 +84.3 66.666667 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +41.7 0.018159 +43.6 0.014527 +51 0.174324 +65.2 0.098057 +67.2 0.043581 +68.7 0.036317 +71.4 0.029054 +77.1 67.593971 +78 0.094425 +79.1 65.066279 +80 0.039949 +81.9 0.014527 +90.8 0.06174 +93.3 0.054476 +95.1 3.522789 +97.2 0.043581 +101.8 0.170692 +102.9 52.40966 +104.4 0.759034 +105.2 100 +105.6 1.561649 +107.2 0.134374 +109.2 0.007263 +111.2 0.036317 +112.5 0.010895 +119 0.010895 +120.8 0.047213 +122 0.058108 +127.4 0.02179 +142.3 0.018159 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.80368799998541 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +58.3 8.035714 +68.9 3.571429 +84.9 1.785714 +86.5 1.785714 +90.8 2.232143 +96.4 0.892857 +104.1 100 +105 18.75 +112.4 2.678571 +119.4 3.125 +123.8 3.125 +129 2.232143 +140.9 3.125 +146.9 0.892857 +161.1 2.678571 +162 16.071429 +170.3 2.678571 +203.2 3.571429 +219.2 84.375 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.80368799998541 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +57.3 7.843137 +58.3 100 +69 17.647059 +90.9 72.54902 +104.7 7.843137 +106.3 11.764706 +112.5 11.764706 +117.1 27.45098 +119.1 17.647059 +120.8 11.764706 +126.9 3.921569 +133.8 3.921569 +175.4 9.803922 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -342.5288440000145 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +95.1 0.118871 +96.9 0.118871 +99.2 0.178306 +120.8 0.178306 +127.1 0.178306 +135.4 0.356612 +147.8 0.267459 +163.1 0.445765 +211.2 0.416048 +211.8 0.089153 +218.2 0.208024 +234.4 0.683507 +245.3 0.148588 +247.4 1.575037 +252.6 0.505201 +264.6 41.010401 +265.4 1.248143 +266.5 2.882615 +282.5 46.002972 +293.7 0.118871 +300.7 13.432392 +303.2 0.059435 +324.4 0.178306 +341.5 2.258544 +355.6 0.089153 +359.4 0.326895 +364.1 0.089153 +396.3 0.267459 +402 0.089153 +409.1 0.326895 +414.7 1.218425 +426.7 1.069837 +429.5 3.922734 +444.7 39.22734 +445.2 5.408618 +463 100 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.08105599998544 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +59.2 0.618238 +60 11.282844 +61.8 2.163833 +70 22.720247 +72 7.573416 +80.8 2.472952 +82.4 0.772798 +83.5 0.927357 +86 0.927357 +87 9.27357 +88.2 1.854714 +93.7 1.545595 +96.3 1.236476 +96.8 5.409583 +98.1 25.965997 +98.9 2.627512 +99.5 1.236476 +100.7 2.472952 +104.8 7.882535 +111.1 2.163833 +111.9 4.791345 +113.1 4.173107 +114 13.755796 +115.4 0.927357 +116.1 7.727975 +119.8 1.081917 +125.9 0.463679 +130.3 44.822257 +138.1 1.854714 +141.3 7.418856 +142.2 100 +144 3.09119 +152.8 0.463679 +157.2 1.700155 +158.1 4.945904 +174.9 12.210201 +181.3 0.772798 +188.1 4.791345 +198.5 0.463679 +209 2.782071 +211.5 0.927357 +229.8 1.391036 +247.6 3.554869 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.80368799998541 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +58.3 96.428571 +77.7 14.285714 +79 21.428571 +91.1 100 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -342.5288440000145 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +212.5 0.061406 +234.3 0.130488 +246.5 0.061406 +264.4 0.69082 +282.6 0.445195 +300.8 0.184219 +331.5 0.061406 +332.5 0.168867 +341 0.023027 +363.5 0.14584 +386.5 0.046055 +402.3 0.084434 +403.2 0.015352 +426.3 0.107461 +429.6 0.222597 +444.7 2.12619 +445.4 1.519804 +462.8 100 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +55.1 0.189681 +55.9 0.30349 +58.9 0.113809 +64.1 0.644917 +75 0.569044 +83.3 0.379363 +88.7 1.707132 +89.1 8.952959 +92.1 0.417299 +100.5 0.379363 +106.2 1.138088 +107.2 100 +113.1 0.189681 +115.3 0.341426 +118.8 0.075873 +124.3 69.157815 +130 0.493171 +146.7 0.189681 + +# SampleName = O-Phosphoserine +# InChI = InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 +# InChIKey = BZQFBWGGLXLEPQ-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -16.199605999958067 +# MSLevel = MS2 +# IonizedPrecursorMass = 186 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000011000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +50.3 3.672486 +64 0.692354 +68.1 1.92655 +69.7 0.120409 +69.9 0.120409 +78.1 0.933173 +81.1 0.240819 +81.9 4.244431 +86.4 0.150512 +88.2 46.177002 +92.9 1.565322 +94.9 0.180614 +96.4 0.150512 +99.2 0.150512 +100 0.090307 +103.3 0.210716 +107.2 2.709211 +109.1 0.331126 +118.9 0.270921 +123.3 2.859723 +125.7 0.120409 +131.7 0.51174 +133 4.99699 +137.2 0.210716 +139.7 0.120409 +150.1 2.197471 +151.1 12.221553 +152.9 0.180614 +154.2 3.371463 +168.2 0.933173 +169.5 21.944612 +186.1 100 + +# SampleName = Purine +# InChI = InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) +# InChIKey = KDCGOANMDULRCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.87212799999463 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110010000000000001010010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +42.9 0.304739 +46.9 0.167606 +52 1.279902 +60.7 0.106659 +62.6 0.167606 +67 19.579461 +68.9 0.228554 +76.9 0.487582 +85.9 0.030474 +94.1 82.568947 +104 0.39616 +112.3 0.167606 +118.6 0.076185 +120.1 0.228554 +121.3 100 +169 0.030474 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +30.3 13.380282 +38.9 3.873239 +41.2 100 +43 58.450704 +44 19.366197 +45.1 3.521127 +55.1 28.169014 +67 4.577465 +69.2 68.661972 +69.7 1.056338 +86 54.577465 +182.3 2.464789 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.95289600007482 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +43.1 1.153846 +57.3 5.384615 +67.1 5 +69.1 25.384615 +79.3 5 +81.3 15 +83.3 6.923077 +90.7 1.538462 +93 14.230769 +95.1 100 +96.1 1.923077 +97.1 23.846154 +101 6.538462 +106.8 8.846154 +111.2 12.307692 +117.2 1.153846 +121.4 75.769231 +130.9 3.076923 +131.8 1.923077 +139.3 17.692308 +148.2 1.538462 +149.1 3.461538 +160.4 1.538462 +184.9 1.538462 +198 1.538462 +207.4 5.769231 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +45.5 0.009117 +46 0.127642 +50.1 0.485039 +64 0.027352 +68.1 0.142229 +73.1 0.021881 +75.8 0.014588 +77.8 0.063821 +82.3 0.326398 +83 0.010941 +89 0.165934 +91 0.091173 +92.2 0.032822 +95.9 0.007294 +99.7 0.00547 +100.9 0.014588 +104.1 0.025528 +105.2 0.010941 +106.2 0.018235 +106.9 0.027352 +108.4 0.016411 +109 0.282635 +117.2 0.023705 +117.8 0.030999 +119.3 0.235225 +121.1 0.09482 +122.2 0.029175 +123 0.089349 +131.9 0.076585 +133.1 0.134936 +134.4 0.025528 +135.1 0.319104 +136.3 0.417571 +150.2 71.698182 +151.1 3.132693 +168.2 100 +186.4 0.00547 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799996439 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +44.9 0.476126 +50.3 0.156441 +58.2 0.07482 +61.1 0.061216 +62.9 0.047613 +66.8 0.258468 +68.6 0.054414 +72.7 0.244865 +75 0.061216 +76.1 0.482927 +78.1 0.054414 +80.8 0.142838 +86.1 0.054414 +86.9 0.020405 +89 4.407564 +91.2 0.081622 +93 0.054414 +94 2.353421 +95 0.102027 +101.1 0.061216 +104.1 0.054414 +104.9 0.068018 +106 1.605224 +107 0.183648 +109.2 1.394368 +113.9 0.047613 +115.1 0.115631 +118.1 0.027207 +119.2 0.108829 +122.3 2.958781 +123 0.26527 +132 0.07482 +133.2 0.469324 +136.2 0.911441 +138.3 0.020405 +140.1 0.034009 +148.1 0.081622 +150.2 100 +151.3 1.197116 +168.2 4.740852 + +# SampleName = Castanospermine +# InChI = InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 +# InChIKey = JDVVGAQPNNXQDW-TVNFTVLESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.38395999999284 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000010110011100011110110011000001100000100110001111011000011110010011101011011111010111000000000000000000000000000 +36.2 1.570048 +50 30.555556 +55 0.845411 +57.1 0.724638 +67.2 1.328502 +68.8 1.570048 +69.9 0.483092 +70.9 2.777778 +72.1 3.743961 +79.9 0.603865 +80.7 3.140097 +83.5 2.777778 +85.1 2.173913 +86.1 4.468599 +89.9 2.536232 +93.3 0.724638 +95 12.681159 +97.2 0.845411 +98.1 3.623188 +98.9 5.31401 +100.8 1.690821 +104.1 5.676329 +108.3 2.05314 +109.2 8.333333 +111 1.570048 +112.8 3.502415 +115.9 0.724638 +119.3 2.536232 +122.2 0.845411 +123.2 1.328502 +127 4.227053 +130.3 1.328502 +135.9 6.642512 +137.4 6.038647 +140.2 3.985507 +141.1 12.801932 +154 10.990338 +155.2 11.47343 +158.2 3.381643 +172.3 62.681159 +173.2 6.15942 +190.2 100 + +# SampleName = Carbachol +# InChI = InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1 +# InChIKey = VPJXQGSRWJZDOB-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -120.08014009072099 +# MSLevel = MS2 +# IonizedPrecursorMass = 148 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000010000001000000000000100000100000000000000000000000010001000000110001101010000100000100111100111110011001000011000001101100001110101011111110010000000000000000000000000000 +44.2 0.018493 +45 0.203427 +55.1 0.02774 +60.1 7.557638 +65.1 0.035446 +70.1 0.015411 +71.1 0.026199 +72 0.012329 +74.2 0.015411 +80.8 0.012329 +83.1 0.086303 +84.2 0.026199 +85.1 0.007706 +86.3 0.92467 +88.1 100 +104.1 0.228085 +112 0.015411 +115.2 0.061645 +116 0.004623 +129.8 0.016952 +147.2 8.206448 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199996341 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +43.2 0.054939 +53.3 0.025638 +55.2 0.08424 +65 0.135516 +66.3 0.040289 +67.1 0.095228 +68.1 0.087902 +69.2 0.150167 +77.1 1.574919 +77.7 0.172142 +79.3 2.926418 +79.8 0.476138 +81.3 2.087683 +82.4 0.501776 +83.2 0.223419 +89.2 0.01465 +90.8 0.212431 +92.1 0.09889 +93.2 0.340622 +94.1 0.838736 +95.3 0.487126 +96.1 3.53441 +97.2 0.18313 +97.4 0.018313 +105 0.062264 +106 4.135077 +107 0.457825 +107.9 0.150167 +109.2 0.428524 +110 0.08424 +116 0.036626 +122.1 0.245394 +123.3 2.014431 +124.2 9.412885 +126.3 0.032963 +132.9 0.073252 +134 100 +135.1 0.208768 +137 0.589679 +137.6 0.029301 +142 0.007325 +150 0.750833 +150.7 0.018313 +152.3 23.806908 +168.5 0.032963 +170.4 0.212431 + +# SampleName = 3-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) +# InChIKey = OSJPPGNTCRNQQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.215193999991925 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011000000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +49.8 0.227531 +77.2 0.910125 +90.7 0.682594 +105.1 100 +105.6 0.227531 +115.1 1.137656 +123 1.251422 +124 1.023891 +128.3 0.341297 +131.9 3.299204 +133.2 0.910125 +137.2 1.251422 +140.8 0.796359 +151.2 0.682594 +152.1 5.005688 +155.1 42.434585 +158.7 0.227531 +169.2 5.688282 +170.5 10.580205 +173.6 0.455063 +187.1 42.775882 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199996341 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +59.2 0.006418 +71.7 0.007702 +73.5 0.006418 +78.1 0.163025 +79.9 0.011553 +82.9 0.016688 +90.9 0.007702 +93.2 0.008986 +95.2 0.026957 +96 0.007702 +99.8 0.005135 +106.8 0.028241 +107 0.017971 +108.8 0.020539 +110.8 0.006418 +121 0.29781 +123.7 0.010269 +124.4 0.044928 +133.9 0.756078 +135 0.066751 +137.8 0.329902 +140.4 0.017971 +149.9 0.005135 +152.1 10.05109 +153.1 1.250289 +170.3 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +38.9 0.019122 +54.9 0.006953 +58.8 0.008692 +60 0.008692 +63 0.095611 +72.8 0.01043 +73.4 0.006953 +76.9 0.08518 +86.7 0.006953 +89.2 0.052151 +90.2 0.039983 +98.8 0.017384 +102.3 0.073012 +102.8 0.013907 +107.1 0.026076 +108.2 0.029552 +118.3 0.019122 +120.7 0.006953 +122.8 0.02086 +127 0.013907 +129.8 0.005215 +136 0.038244 +146.1 0.008692 +154 0.130378 +163.2 0.008692 +164.4 0.060843 +179.2 0.07475 +180.3 0.055628 +181.2 100 + +# SampleName = DAMGO +# InChI = InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 +# InChIKey = HPZJMUBDEAMBFI-WTNAPCKOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -266.0098400000379 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101100001111010000100010001111110011110010011110011000001110111111111111111111111111000000000000000000000000000 +119.3 4.081633 +131.8 7.142857 +134.2 100 +136.2 65.306122 +148.3 3.061224 +191.3 21.428571 +207.3 23.469388 +219.2 4.081633 +235 13.265306 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +50.9 0.126418 +53 0.031604 +64.9 0.101837 +69.4 0.02107 +70.8 0.017558 +77 61.762124 +78.1 0.073744 +79.1 64.659199 +81.2 0.02107 +85.5 0.007023 +90.7 0.066721 +93 0.045651 +94 0.038628 +95 5.018085 +96.8 0.02107 +98.7 0.02107 +99.8 0.017558 +102.1 0.435439 +102.9 53.934754 +104.4 0.769042 +105.1 100 +105.6 0.98325 +107.1 0.091302 +121.4 0.031604 +122.2 0.024581 +127.4 0.024581 +141.1 0.014046 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.47516000000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 80 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +38.8 1.829268 +50.5 0.813008 +53.1 14.634146 +78.3 3.252033 +80.2 100 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +56 0.154327 +60.3 0.03307 +67 0.16535 +68.9 0.029396 +69.9 0.036744 +71.1 0.172699 +80.7 0.051442 +81.3 0.062466 +82.4 0.018372 +84.1 100 +95 0.26456 +102.3 0.022047 +102.9 0.029396 +104.3 0.03307 +112.2 0.227816 +113.1 0.951681 +130.2 19.342274 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.95289600007482 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +57.2 10.25641 +67 11.111111 +69 56.410256 +71.7 3.418803 +78.9 18.803419 +81.4 28.205128 +90.8 5.982906 +93.1 20.512821 +95.1 100 +96.9 17.948718 +107.4 4.273504 +121.2 60.683761 +136 4.273504 +148.9 3.418803 +152.8 6.837607 +207.1 4.273504 +209.4 4.273504 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399996537 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +41.3 8.510638 +43.2 12.765957 +66.9 100 +69.2 53.191489 +71.1 23.404255 +77.9 34.042553 +84.1 65.957447 +95.1 42.553191 +113 14.893617 + +# SampleName = Baclofen +# InChI = InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) +# InChIKey = KPYSYYIEGFHWSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -62.93230399998606 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101001001100000000100110010000100000000011001000011010001100001000101101111111011111000000000000000000000000000 +40.7 1.131222 +44.1 1.357466 +54.9 1.809955 +56.9 3.167421 +64.7 0.678733 +67.2 3.61991 +68.9 2.262443 +70.7 1.131222 +77.3 2.941176 +78.9 2.036199 +79.3 2.262443 +81.1 12.895928 +86.8 0.904977 +90.8 3.61991 +94.9 3.167421 +95.6 0.904977 +102 3.167421 +104.9 6.108597 +106.7 1.809955 +109.1 2.941176 +113.1 2.262443 +113.3 1.357466 +115.3 61.99095 +116.2 100 +118 5.656109 +119.1 14.479638 +119.4 7.692308 +120.2 2.941176 +124.9 14.027149 +130.1 1.131222 +130.9 2.262443 +133.1 2.714932 +137.3 7.692308 +142.9 11.764706 +144.2 26.244344 +149 2.714932 +151.1 47.737557 +153.4 1.357466 +155.3 1.58371 +178.4 2.036199 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199996341 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +39.2 0.584498 +41.1 0.660737 +41.3 0.25413 +42.1 0.68615 +43.8 0.076239 +50.9 1.11817 +53.2 2.998729 +54.2 0.762389 +55.3 1.321474 +56.5 0.482846 +62.6 0.228717 +65.2 11.994917 +66 6.327827 +67 8.335451 +68 2.160102 +69 0.457433 +69.7 0.330368 +77 100 +77.9 8.030496 +79 25.743329 +80 41.448539 +81.2 22.566709 +82.2 1.499365 +82.9 0.228717 +84.7 0.101652 +89.2 0.559085 +90.3 0.304956 +91.1 3.989835 +92.2 1.194409 +93.2 2.337992 +94.3 17.636595 +95.1 7.97967 +96.3 2.465057 +104.3 0.889454 +105.2 0.609911 +106.1 20.228717 +107.2 3.659466 +108.1 3.151207 +109.5 0.228717 +122.3 1.677255 +123.2 1.473952 +124.2 1.728081 +133.3 0.304956 +134.2 21.397713 +135.8 0.559085 +151.7 0.177891 + +# SampleName = 2,6-Diethylaniline +# InChI = InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 +# InChIKey = FOYHNROGBXVLLX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -127.72547999998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000000000000000101000000010000010000101000000001000111100011010111101000000000000000000000000000 +41.2 1.939394 +43 1.090909 +44.1 0.848485 +51.2 0.727273 +55.5 2.909091 +65 4.363636 +67 2.181818 +73 2.30303 +77 92.606061 +78.1 5.090909 +79.3 89.575758 +88.8 0.727273 +90 0.363636 +91 72.242424 +93.1 11.636364 +94.1 8.848485 +95.1 9.818182 +102.9 72.121212 +104 5.69697 +105.1 100 +106.2 46.30303 +108.8 0.242424 +115.1 7.515152 +116.1 1.818182 +117.1 14.060606 +118.3 6.787879 +119.4 14.060606 +120.1 8.121212 +121 1.575758 +129 1.090909 +133.8 2.060606 +148.2 1.333333 +150.2 1.090909 + +# SampleName = META-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2 +# InChIKey = WZCQRUWWHSTZEM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 109 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +41.1 4.62065 +55.1 14.175699 +56 0.313748 +59.1 1.397604 +60 6.018254 +72.8 2.937821 +74.2 1.140901 +76.9 3.337136 +91.1 0.399315 +92.1 4.420993 +109.1 100 + +# SampleName = 2-PYRIDINECARBOXYLIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) +# InChIKey = SIOXPEMLGUPBBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +45 2.175489 +51.1 7.831762 +78.1 100 +80 0.652647 +96.2 6.236403 + +# SampleName = Cystathionine +# InChI = InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +# InChIKey = ILRYLPWNYFXEMH-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -74.70392799996262 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +55.1 4.150943 +56.2 7.924528 +61.1 5.283019 +65.2 57.358491 +70.1 2.264151 +72.7 3.396226 +79.1 3.396226 +86.9 3.018868 +88.2 100 +90.8 4.90566 +93.1 29.811321 +105.5 1.886792 +121.3 20.377358 +149.2 19.245283 + +# SampleName = Phosphonoacetate +# InChI = InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) +# InChIKey = XUYJLQHKOGNDPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.264110000013034 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000000000010000000000001010100000100000000001101000111000101110000010100001110101000010000000000000000000000000000 +50.1 0.268528 +51.2 0.37594 +55 0.75188 +72.9 1.450054 +75.7 0.161117 +77.3 1.423201 +79.9 0.080559 +80.8 0.56391 +83.3 0.107411 +83.9 0.268528 +87.3 0.456498 +90.8 0.295381 +91.3 0.161117 +91.9 0.134264 +92.9 0.107411 +98.1 0.161117 +99.1 0.107411 +99.9 0.725027 +104.9 1.691729 +105.3 0.402793 +109.3 0.75188 +111.8 0.107411 +123.2 100 +124.1 31.632653 +141 7.465091 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.2930280000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 472 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +150.3 0.029636 +160 0.006483 +160.4 0.002778 +164.5 0.12966 +175.4 0.008335 +244.3 0.001852 +281.2 0.005557 +291.6 0.006483 +292.4 0.009261 +309.5 2.165316 +323.8 0.008335 +412.4 0.002778 +435 0.002778 +436.5 0.004631 +454.4 0.045381 +472.6 100 + +# SampleName = 3-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) +# InChIKey = OSJPPGNTCRNQQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.215193999991925 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011000000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +39 22.222222 +76.9 44.444444 +82 100 +106.1 33.333333 + +# SampleName = Purine riboside +# InChI = InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 +# InChIKey = MRWXACSTFXYYMV-FDDDBJFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.13086399998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110100001001110011100011100011110111010101011011111011111000000000000000000000000000 +43 0.013247 +55.3 0.028701 +57.4 0.11039 +58.3 0.037533 +59.2 0.013247 +61.2 0.026494 +62.9 0.015455 +70.9 0.132468 +72.3 0.059611 +72.8 0.156754 +76.8 0.01987 +79.1 0.030909 +83.2 0.013247 +84.8 0.231819 +87.2 0.064026 +92.9 0.013247 +97.2 0.083896 +100.8 0.037533 +102.2 0.022078 +102.9 0.041948 +105.2 0.044156 +109.1 0.011039 +113.2 0.017662 +114 0.01987 +114.9 0.222988 +121.3 100 +123.1 0.395196 +123.9 0.388572 +128.7 0.015455 +132.1 0.017662 +133 0.474677 +135.4 0.006623 +145.1 0.011039 +147.4 0.008831 +148.8 0.01987 +149.6 0.008831 +152.1 0.008831 +161.1 0.022078 +167.8 0.006623 +175.2 0.196494 +177.1 0.035325 +189.2 0.026494 +192.1 0.013247 +193.4 0.044156 +203.3 1.161302 +207.5 0.015455 +221.3 0.017662 +236.4 0.088312 +253.2 1.812602 + +# SampleName = 2-Cyanopyridine +# InChI = InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H +# InChIKey = FFNVQNRYTPFDDP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000000000000100000000000000010000101000001000001000011101000000000000000000000000000 +46.1 1.619778 +50.8 3.069054 +78.1 100 +87.1 0.426257 +87.9 0.426257 +95.9 9.292413 +105 24.211424 + +# SampleName = Phosphonoacetate +# InChI = InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) +# InChIKey = XUYJLQHKOGNDPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.264110000013034 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000000000010000000000001010100000100000000001101000111000101110000010100001110101000010000000000000000000000000000 +44.6 2.702703 +51.9 7.432432 +53.1 33.783784 +77.8 59.459459 +79.3 12.162162 +80.1 100 +81.1 19.594595 +81.4 6.081081 +123.3 2.027027 + +# SampleName = Phosphocreatine +# InChI = InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) +# InChIKey = DRBBFCLWYRJSJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.083049999978584 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000010000000000000001000000011000000110001001110100101010100000100101010011101000111000101110100010100101111111110010000000000000000000000000000 +39.1 0.864553 +43.2 0.67243 +43.9 1.536984 +45.1 1.633045 +55.1 0.576369 +57.3 0.864553 +60.9 0.67243 +67.2 1.440922 +67.4 0.288184 +69 11.623439 +71 1.152738 +72.8 0.384246 +74.1 2.977906 +79.1 2.59366 +80.8 15.946206 +83.2 4.322767 +85 1.056676 +85.8 0.576369 +89.5 2.59366 +89.9 4.51489 +90.8 2.113353 +93.1 6.532181 +95.2 10.470701 +97 1.440922 +99.1 3.362152 +104.9 1.536984 +106.1 0.67243 +107 5.571566 +108.1 2.017291 +109.2 4.899135 +109.9 18.15562 +111.1 1.056676 +114.2 11.7195 +114.8 0.288184 +120.1 1.152738 +121 8.165226 +122.2 2.401537 +123 2.881844 +124.1 4.130644 +132.6 0.67243 +135.1 5.571566 +135.9 3.938521 +138.3 63.592699 +149.5 0.864553 +151.2 3.746398 +156.6 0.384246 +163.2 14.121037 +177.2 1.152738 +180 4.034582 +195.2 100 + +# SampleName = D-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 +# InChIKey = ODHCTXKNWHHXJC-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399999379 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +62.1 7.645875 +70.7 0.603622 +75.7 5.030181 +81 8.450704 +83.8 7.444668 +84.8 0.804829 +93.8 2.816901 +95.3 3.219316 +113.2 100 +130 44.265594 + +# SampleName = PYRAZOLE +# InChI = InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) +# InChIKey = WTKZEGDFNFYCGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000000000000000000000001110100000000000010000101000101100001000011001000000000000000000000000000 +28.1 0.255037 +40.6 0.229533 +42.2 12.190768 +50.4 0.178526 +52.1 0.510074 +67.3 0.331548 +69.2 100 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.94864399999483 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +41 0.334821 +43 3.348214 +44.9 1.674107 +48.1 0.483631 +55 1.376488 +57.2 6.733631 +59.2 6.88244 +60.1 0.297619 +65.2 0.260417 +67.2 7.254464 +69 7.142857 +70.1 8.705357 +70.9 0.409226 +72 51.934524 +73 8.296131 +73.9 3.571429 +79.1 0.297619 +81.2 1.450893 +83 2.827381 +85.2 26.078869 +86.3 2.19494 +87.1 1.488095 +88.3 0.111607 +90.1 100 +91 3.720238 +95 11.458333 +95.9 3.497024 +96.8 0.558036 +98 37.872024 +99.1 0.967262 +99.8 3.385417 +101.8 0.260417 +103.1 10.528274 +105.9 0.334821 +106.9 0.334821 +110.1 0.223214 +111.5 0.409226 +112.3 1.004464 +113.1 8.296131 +114.5 0.297619 +116.1 5.394345 +117.3 0.111607 +118.8 0.223214 +124 38.504464 +126.7 0.111607 +128.6 0.260417 +129.9 0.78125 +131 0.483631 +133 0.14881 +135.7 0.074405 +142.2 12.760417 +143.3 0.446429 +147.9 0.409226 +156.1 1.376488 +157.1 0.334821 +160.2 1.71131 +166 1.078869 +170.5 0.334821 +174.2 0.111607 +184.2 4.464286 +187.9 0.186012 +202.4 4.53869 +202.7 1.004464 +204.4 0.558036 +220.1 0.93006 + +# SampleName = Pseudopelletierine +# InChI = InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3 +# InChIKey = RHWSKVCZXBAWLZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.64009999998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000100000001000110010001001001100010100110000111001000010000010101101010111010110111000000000000000000000000000 +41.2 0.237417 +43.2 1.139601 +43.9 0.712251 +45 0.664767 +55.1 4.368471 +58.3 2.326686 +67 2.041785 +68.2 4.558405 +68.8 0.902184 +70 100 +77.3 4.795821 +78 6.552707 +78.9 6.362773 +81.1 7.359924 +82.1 3.37132 +83.3 2.041785 +84 0.807217 +91.1 3.181387 +92.8 0.2849 +94.1 10.303894 +95.3 8.547009 +96.1 41.690408 +97 5.698006 +105.1 0.2849 +108.8 0.332384 +112.2 9.924027 +154.4 4.985755 + +# SampleName = Phenoxybenzamine +# InChI = InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1 +# InChIKey = QZVCTJOXCFMACW-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000000000000100110000000010000100110011101110110100010011111000010001000011101101111011110111111000000000000000000000000000 +69.1 4.602184 +70.9 1.716069 +89 0.858034 +100.8 0.312012 +107.4 0.468019 +109.1 0.312012 +110.1 0.780031 +111.3 100 +112.2 1.560062 +113.4 3.432137 +113.8 0.390016 +120.5 1.092044 +126.7 1.326053 +130.1 2.106084 +131.8 1.638066 +137.8 0.234009 +142.3 1.24805 +147.4 0.468019 +160.1 0.624025 +198.2 0.390016 +199.4 26.209048 +208.3 0.156006 +224.9 0.312012 +227.2 1.24805 +228.1 4.134165 +236.3 1.638066 +237.1 0.468019 +269.7 0.312012 +272.2 1.014041 +287.4 2.106084 +304.8 14.586583 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.50491199998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +30 1.189768 +41.2 1.13028 +42.2 0.297442 +43.2 8.506841 +43.8 2.201071 +55.3 1.13028 +56.3 83.700178 +57.1 1.725164 +58.3 42.355741 +60.2 1.784652 +67.2 0.416419 +69.4 0.237954 +70 0.892326 +71.2 1.546698 +72.1 86.674598 +74 100 +75.1 0.951814 +76.8 0.654372 +80.8 0.773349 +83.2 0.475907 +84 7.555027 +85.9 1.308745 +91.1 1.606187 +94.9 0.951814 +95.9 0.475907 +98.1 21.356336 +100 21.475312 +102 1.249256 +105 0.416419 +106.7 0.178465 +113.1 0.237954 +115.3 6.008328 +116.3 30.993456 +117.1 4.045211 +126.8 9.339679 +128.3 6.603212 +129.1 40.5116 +141.1 8.92326 +143.3 3.033908 +145.1 11.778703 +152.6 1.546698 +152.9 21.891731 +154.2 5.829863 +155.3 50.148721 +157 33.432481 +165.3 20.345033 +168.3 5.94884 +169.3 0.832838 +171.2 1.725164 +181 0.892326 +182.2 0.773349 +183.2 10.648424 + +# SampleName = ALPHA-PICOLINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9) +# InChIKey = IBBMAWULFFBRKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001100000000000010010010000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +43.1 0.011488 +55.1 0.051694 +60.2 0.040207 +62 0.045951 +69.5 0.045951 +74 0.19529 +77.4 1.315336 +78 100 +80.1 0.275704 +96 51.671453 +97 0.034463 +97.8 0.126364 +105.5 3.572659 +106 86.008041 +108.3 0.057438 +110.9 0.017231 +123.2 19.431361 +124.2 13.93452 +155.1 0.017231 + +# SampleName = N,N-Dimethylglycine +# InChI = InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) +# InChIKey = FFDGPVCHZBVARC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100010000000100100000011001000001000001100000000110001111111110010000000000000000000000000000 +45 0.188064 +55.9 0.125376 +58.1 100 +69.1 1.642427 +73.6 0.087763 +85.3 0.175527 +86.2 56.832999 +87.3 0.614343 +104.1 18.618355 + +# SampleName = Pralidoxime +# InChI = InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1 +# InChIKey = JBKPUQTUERUYQE-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -78.21532809072096 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000100000000000001000001010001100100000100000001100111001000000000100000010110100000000000010000100000101100001010110111000000000000000000000000000 +38.8 0.092971 +42 0.074377 +56.9 0.092971 +60.1 0.13016 +65.1 0.780959 +66.2 2.194124 +66.8 1.059874 +78 3.272592 +78.4 0.6508 +79.8 0.26032 +91 0.13016 +92.1 15.991075 +93.1 100 +94.1 0.706582 +96 0.483451 +102.8 0.464857 +106.7 0.055783 +108.2 1.970993 +108.5 0.148754 +110.2 3.384158 +118.4 0.278914 +119.1 80.661956 +119.9 4.908888 +121.2 0.13016 +137 5.187802 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +58 0.058106 +65.3 0.058106 +75.1 1.045904 +77.1 31.057525 +78 1.830331 +89 0.145264 +91.1 2.556653 +91.9 0.319582 +95 2.353283 +99.8 0.20337 +101.1 20.424172 +102.2 1.772225 +102.9 0.813481 +104.4 0.20337 +114.2 1.278327 +115 0.581058 +116.3 0.261476 +117.2 3.980244 +119.2 2.32423 +125.2 4.619407 +126.2 15.920976 +127.2 92.446252 +128.1 30.941313 +129.1 2.789076 +130.2 0.726322 +139.2 0.20337 +139.4 0.087159 +141.1 2.992446 +142.1 1.772225 +145.3 6.97269 +146.3 1.016851 +149.7 0.20337 +151.1 0.493899 +152.3 13.1319 +153.3 23.416618 +154.2 100 +155.2 7.088902 +166.4 0.552005 +170.2 0.813481 +177 0.290529 +179.1 33.875654 +180.3 5.839628 +181.2 62.638001 + +# SampleName = ALPHA-PICOLINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9) +# InChIKey = IBBMAWULFFBRKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001100000000000010010010000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +44.1 0.239163 +50 0.866966 +51 33.124066 +52.1 1.524664 +53 0.418535 +68.1 0.059791 +76.1 0.478326 +77.4 1.733931 +78 100 +79.6 0.149477 +80.4 0.179372 +96.2 2.421525 +107.3 0.179372 + +# SampleName = N,N-Dimethylglycine +# InChI = InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) +# InChIKey = FFDGPVCHZBVARC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100010000000100100000011001000001000001100000000110001111111110010000000000000000000000000000 +41 2.41206 +42.2 4.422111 +43.1 6.633166 +44.1 11.758794 +56 2.462312 +58.1 100 +66.6 0.100503 +69.3 2.361809 +86.2 6.080402 + +# SampleName = Pseudopelletierine +# InChI = InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3 +# InChIKey = RHWSKVCZXBAWLZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.64009999998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000100000001000110010001001001100010100110000111001000010000010101101010111010110111000000000000000000000000000 +44.9 0.506696 +55.2 0.470503 +58.1 0.904814 +67.3 0.723851 +67.8 1.121969 +68.9 0.325733 +70 41.910966 +71.2 0.325733 +72.9 0.253348 +74.7 0.14477 +77 1.447702 +78.1 0.977199 +79 2.605863 +80.9 4.198335 +82.1 0.904814 +83.1 1.664857 +84.1 0.325733 +91.1 3.546869 +94.2 8.939558 +95 20.991676 +96.2 100 +96.9 7.347087 +105.3 0.651466 +106.5 0.14477 +108 0.542888 +109.3 0.434311 +110.2 0.325733 +112.1 33.188563 +119 0.470503 +135.6 0.434311 +137.3 1.230547 +154.3 76.257691 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -197.20200799997656 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +170.8 0.192802 +177.2 3.856041 +193.1 0.128535 +196.9 2.956298 +207.1 0.642674 +324.7 20.179949 +341.5 100 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -197.20200799997656 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +69 10.9375 +112.7 1.041667 +120.1 100 +131.7 4.427083 +137.1 87.760417 +146.5 1.822917 +148.3 0.78125 +149.1 10.15625 +163.4 1.302083 +181.3 0.520833 +188.5 4.166667 +205.2 3.125 +324.6 23.697917 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -197.20200799997656 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +69.4 5.338078 +120.3 100 +132.1 2.135231 +137 17.437722 +147 2.135231 +149.3 7.47331 + +# SampleName = 2,3-Diaminopropionate +# InChI = InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h6H +# InChIKey = PECYZEOJVXMISF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.85349600000256 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000100101000001000010100100010000001100000000011001000010000001100100000100101111111010010000000000000000000000000000 +55.4 0.150066 +59.1 3.582817 +69.4 0.487713 +69.9 0.300131 +72.9 0.112549 +76.2 0.243857 +87.2 0.656537 +88.2 29.694241 +104.9 100 +122.9 0.281373 + +# SampleName = N,N-Dimethylglycine +# InChI = InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) +# InChIKey = FFDGPVCHZBVARC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100010000000100100000011001000001000001100000000110001111111110010000000000000000000000000000 +40.9 0.481713 +42.2 0.392507 +43.1 0.570919 +43.9 1.17752 +45.2 0.499554 +55.3 0.053524 +56.3 0.517395 +56.5 0.160571 +58.3 100 +69.2 3.586084 +86.2 23.942908 +104 0.249777 + +# SampleName = O-Phosphoserine +# InChI = InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 +# InChIKey = BZQFBWGGLXLEPQ-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -16.199605999958067 +# MSLevel = MS2 +# IonizedPrecursorMass = 186 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000011000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +42.2 28.991597 +55 2.941176 +57.1 2.941176 +67.2 5.462185 +70.1 100 +71.3 4.201681 +72.7 1.260504 +77.1 12.184874 +79.3 5.882353 +81.2 14.285714 +85.9 2.10084 +88 31.932773 +90.7 3.781513 +91.2 12.605042 +93.2 7.142857 +99 7.983193 +105.1 5.462185 +107.9 4.201681 +111 0.840336 + +# SampleName = 2(1H)-Quinolinone +# InChI = InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +# InChIKey = LISFMEBWQUVKPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399998785 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010010001000010010001000100011100000000010100011100001000001100011111000000000000000000000000000 +40.8 0.155925 +50.9 5.977131 +55 0.4158 +65.1 3.014553 +75.1 69.594595 +76.3 2.546778 +77 100 +84.7 0.10395 +88.3 0.831601 +88.8 0.727651 +90.1 0.467775 +91 16.008316 +92.2 0.623701 +95.2 3.794179 +99 0.467775 +100 1.351351 +101 80.509356 +102.1 24.168399 +116.3 0.31185 +119.2 5.093555 +120.3 1.871102 +126.1 0.4158 +127 3.898129 +128 26.299376 +129.1 1.195426 + +# SampleName = 2,3-Diaminopropionate +# InChI = InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h6H +# InChIKey = PECYZEOJVXMISF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.85349600000256 +# MSLevel = MS2 +# IonizedPrecursorMass = 105 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000100101000001000010100100010000001100000000011001000010000001100100000100101111111010010000000000000000000000000000 +41.9 100 +50.8 8.77193 +59.1 35.087719 +69.9 15.789474 + +# SampleName = 2(1H)-Quinolinone +# InChI = InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +# InChIKey = LISFMEBWQUVKPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399998785 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010010001000010010001000100011100000000010100011100001000001100011111000000000000000000000000000 +42.7 0.046598 +55.1 0.314539 +57.2 0.029124 +61 0.075722 +64.7 0.023299 +69.2 0.297064 +70.9 0.14562 +72 0.151445 +74.8 0.093197 +77.1 1.415424 +79.2 0.029124 +80.9 0.023299 +83.3 0.273765 +84.9 0.040774 +87.1 0.052423 +91.2 2.032852 +91.8 0.017474 +93.3 0.029124 +95.2 0.116496 +96.9 0.017474 +101.1 5.073392 +102.1 0.232992 +102.8 0.052423 +111.3 0.139795 +113.2 0.040774 +113.9 0.075722 +116.8 0.110671 +118.3 0.168919 +119.1 0.623253 +119.9 0.046598 +127.2 0.215517 +128.1 100 +129.3 0.151445 +145.7 1.112535 +146.2 23.473905 +146.8 0.017474 +184.3 0.017474 +217.4 0.034949 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.12522399998488 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +66.8 0.094101 +69.1 0.390879 +70 0.521173 +77 6.74629 +78.4 0.028954 +95 0.745566 +96.1 0.101339 +98 0.101339 +101 0.108578 +101.9 0.803474 +102.9 19.276149 +104.1 0.108578 +127.9 4.104235 +130.2 100 +146.2 0.361925 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.846323999995775 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +54.8 13.888889 +57.2 80.555556 +67.1 41.666667 +68.8 100 +69.9 8.333333 +70.8 27.777778 +72.2 11.111111 +79.2 9.722222 +81.1 65.277778 +83.1 11.111111 +85 22.222222 +85.9 6.944444 +89 5.555556 +93.1 8.333333 +95 65.277778 +97.7 16.666667 +99.1 44.444444 +100 11.111111 +101.6 5.555556 +109.1 26.388889 +113.4 11.111111 +144.6 4.166667 + +# SampleName = 2-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 +# InChIKey = GXIURPTVHJPJLF-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.215193999991925 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +80.8 39.130435 +81.4 17.391304 +86.4 21.73913 +87.2 17.391304 +95.8 17.391304 +98.8 100 +104.9 52.173913 +105.8 21.73913 +106.3 13.043478 +109.3 8.695652 +111.9 17.391304 +123.2 43.478261 +152 60.869565 + +# SampleName = Pyrazinamide +# InChI = InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) +# InChIKey = IPEHBUMCGVEMRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.53777999999909 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001110000000000010010110000000000010000001011100001000010000010100101000001100001100011111000000000000000000000000000 +44.6 0.340426 +60.8 0.170213 +62.5 0.212766 +64.3 0.510638 +73.4 0.12766 +77.9 0.425532 +83.4 18.808511 +87.8 0.212766 +88.9 9.787234 +92 0.723404 +96.7 0.212766 +106.2 0.978723 +107 100 +124.1 58.765957 + +# SampleName = 2-Phosphoglycerate +# InChI = InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 +# InChIKey = GXIURPTVHJPJLF-UWTATZPHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.215193999991925 +# MSLevel = MS2 +# IonizedPrecursorMass = 187 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +43.8 50 +80.7 100 +98.8 80 + +# SampleName = PYRAZOLE +# InChI = InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) +# InChIKey = WTKZEGDFNFYCGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000000000000000000000001110100000000000010000101000101100001000011001000000000000000000000000000 +42.2 1.359927 +69.1 100 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.94864399999483 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +41 15.164835 +42.3 1.758242 +43 26.153846 +45.1 4.835165 +53.2 1.318681 +55.3 29.89011 +56.1 18.241758 +57.2 15.164835 +59 11.868132 +65.2 9.67033 +67.3 52.087912 +67.9 2.637363 +68.9 7.912088 +69.9 100 +72 27.252747 +72.7 9.230769 +74 3.956044 +79.2 6.813187 +79.9 3.296703 +81.1 10.32967 +82.9 4.395604 +84.9 5.934066 +90 5.054945 +90.9 9.67033 +94.4 1.318681 +95.1 9.67033 +96 10.32967 +97.2 3.736264 +98 7.252747 +105.2 1.978022 +109 0.879121 +117 0.659341 +123.8 4.395604 +127.9 1.758242 + +# SampleName = D-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 +# InChIKey = ODHCTXKNWHHXJC-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399999379 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +40.7 100 + +# SampleName = ALPHA-PICOLINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9) +# InChIKey = IBBMAWULFFBRKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001100000000000010010010000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +40.7 0.042271 +50.8 0.014632 +51.7 0.014632 +55.2 0.4536 +59 0.08129 +62.6 0.013006 +69.1 0.01951 +69.3 0.004877 +73.2 0.105677 +73.7 0.065032 +77.4 0.017884 +78 0.651948 +87 0.047148 +87.9 0.017884 +91.1 0.037394 +96 0.853548 +104.9 0.965728 +106 13.284451 +123.1 100 +124.2 4.059635 +126.2 0.008129 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 86 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +30.1 0.03681 +41.2 0.347855 +44 0.023927 +50.7 0.007362 +66.9 0.163805 +69.1 8.02643 +85.2 0.049694 +86.2 100 + +# SampleName = PYRAZOLE +# InChI = InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) +# InChIKey = WTKZEGDFNFYCGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000000000000000000000001110100000000000010000101000101100001000011001000000000000000000000000000 +41.1 6.27451 +42.2 31.960784 +51.9 2.156863 +66.6 1.960784 +67.9 1.568627 +69.2 100 + +# SampleName = META-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2 +# InChIKey = WZCQRUWWHSTZEM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599999663 +# MSLevel = MS2 +# IonizedPrecursorMass = 109 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +39.3 20.338983 +40.2 5.084746 +64.9 100 + +# SampleName = Phosphoarginine +# InChI = InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1 +# InChIKey = CCTIOCVIZPCTGO-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.28220999994574 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000011000000000000001000000011000101000001100110100101010100001100001110011101000110000101110100011100101111111010010000000000000000000000000000 +76.9 0.091505 +83.8 0.106756 +104.9 0.076254 +112 0.122007 +121.3 0.091505 +125.7 0.030502 +128.8 0.427025 +163 0.228763 +164.9 0.274516 +168.3 0.091505 +172.4 0.335519 +173.1 0.732042 +175.2 1.296325 +177.2 0.213512 +183.4 0.061004 +187.3 0.183011 +192.4 0.808296 +195.4 0.244014 +202.4 0.106756 +205.2 0.106756 +209.1 0.686289 +219.4 2.44014 +220.2 0.198261 +223.4 0.198261 +237 0.274516 +238.3 2.470642 +255.3 100 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.48414600000751 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +63 2.33463 +71.4 0.972763 +73.8 1.55642 +76.3 0.583658 +78.9 1.361868 +80.8 5.642023 +83.2 2.140078 +84.6 0.389105 +99.1 1.750973 +101.3 0.583658 +104.1 1.167315 +105.2 1.750973 +106 19.649805 +120.9 6.031128 +124.4 0.972763 +128.7 5.642023 +134.2 100 +136 0.77821 +151.3 8.171206 +232 15.953307 +249.2 0.972763 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -205.45691800009536 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +105.1 100 +149 13.636364 +233.8 18.181818 +265 13.636364 +272.3 31.818182 +321.1 9.090909 + +# SampleName = Paromomycin +# InChI = InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1 +# InChIKey = UOZODPSAJZTQNH-IRIMDDDUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -303.5771199999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 616 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +173.2 0.153186 +226.2 1.194853 +324.2 0.183824 +420.2 0.122549 +424.9 0.122549 +436.6 0.428922 +498.7 0.153186 +510.3 0.214461 +526.5 0.306373 +556.2 0.306373 +563.8 0.153186 +616.6 100 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -205.45691800009536 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +105 47.619048 +118.1 33.333333 +202.6 19.047619 +223.5 14.285714 +365.3 90.47619 +398.3 100 + +# SampleName = Piperacillin +# InChI = InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 +# InChIKey = IVBHGBMCVLDMKU-GXNBUGAJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -170.39520400010133 +# MSLevel = MS2 +# IonizedPrecursorMass = 518 +# NumPeaks = 7 +# MolecularFingerPrint = 000000010010000000100000000000000001100000000010000000000000000001000001011011101010110111110011110100001101011101011111111001101010100111111111111111001111111111111000000000000000000000000000 +142.7 92.857143 +164.8 50 +166 28.571429 +187.3 35.714286 +204.1 85.714286 +204.6 100 +211.2 28.571429 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.47516000000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 80 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +15.4 0.343 +38.9 1.964453 +48 0.124727 +63.3 0.374181 +80.1 100 + +# SampleName = 2-PYRIDINECARBOXYLIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) +# InChIKey = SIOXPEMLGUPBBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +49.9 0.075064 +63 0.105089 +70.8 0.450383 +78 0.810689 +89.2 3.392884 +96.3 0.990842 +106 18.7059 +107 35.249962 +124.2 100 +146.9 0.030026 + +# SampleName = g-Butyrobetaine +# InChI = InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 +# InChIKey = JHPNVNIEXXLNTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.5547199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001000000100000001001100110100011000000001000001001000001110001111111110010000000000000000000000000000 +39.2 0.023431 +42.9 0.612131 +44.8 0.322174 +54.7 0.043933 +58.1 0.023431 +60.2 16.571479 +60.8 0.029289 +64.3 0.020502 +69.3 0.550625 +70.9 0.096652 +72 0.111297 +78.4 0.038075 +81.8 0.035146 +83.4 0.357321 +86.2 0.120083 +87 100 +91 0.017573 +92.9 0.073221 +96.8 0.035146 +100 0.10251 +100.4 0.017573 +104 0.043933 +105 0.067364 +111.3 0.336819 +114.5 0.10251 +118.8 0.011715 +128 0.082008 +129.2 0.260668 +145.7 2.009197 +146.2 74.196761 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76533999995354 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +45 33.333333 +57.2 65 +67 20 +69.2 16.666667 +79.3 25 +81 50 +83.4 13.333333 +84.8 10 +89.3 15 +90.1 21.666667 +91.1 40 +93.1 21.666667 +95.1 20 +95.5 3.333333 +96.8 6.666667 +101 100 +101.8 11.666667 +105.2 35 +106.6 18.333333 +110.1 16.666667 +111.5 10 +120.3 10 +122.4 5 +125.1 33.333333 +134.8 46.666667 +150.3 15 +151.9 96.666667 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +55 0.196078 +57.1 0.980392 +63.1 0.588235 +72.2 100 +78.8 1.111111 +80.9 0.261438 +83.1 2.352941 +85 7.45098 +88.1 0.457516 +93 0.588235 +106 0.326797 +106.9 1.111111 +109.4 5.424837 +114.5 0.196078 +116.2 0.457516 +117.1 0.522876 +125.3 0.457516 +129.8 0.718954 +135.2 34.509804 +137.3 2.48366 +138.1 1.503268 +144.1 0.326797 +145.1 0.326797 +150.2 1.045752 +152.4 4.640523 +162.3 0.588235 +167.1 0.457516 +182.5 2.418301 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +45.2 0.002009 +63.2 0.003013 +68.8 0.034149 +77 1.112852 +79 3.674019 +81 0.031136 +90.8 0.008035 +93.3 0.020088 +94.3 0.009039 +95.1 0.136596 +102.9 3.948214 +105.1 100 +106.9 0.028123 +122.3 0.578522 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +40.9 0.029206 +42 0.068146 +42.9 0.034073 +43.9 0.058411 +55 0.564642 +56.2 4.171534 +57.2 0.063279 +64.8 0.053544 +67 1.031931 +69.3 0.22391 +70.3 0.068146 +71.2 0.082749 +74.2 0.038941 +79.8 0.024338 +81 0.029206 +82.4 0.36507 +83.4 0.14116 +84.2 100 +85.5 0.01947 +95.1 0.077882 +112 0.107087 +113.4 0.204439 +130 0.593847 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +64.2 0.017712 +68.7 0.014987 +77.1 0.029974 +78.8 0.074935 +80.8 0.182569 +87 0.019074 +102.8 0.182569 +105 100 +106.7 0.00545 +122.2 81.120482 +140.2 0.047686 +162.9 0.004087 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459199998886 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +60 0.021146 +70.9 0.129226 +71.5 0.007049 +73.1 0.009398 +76 0.037593 +80.3 0.046991 +80.8 0.180917 +84.1 9.090482 +87 0.035244 +94 0.018797 +95.2 0.044642 +99.8 0.007049 +104.8 0.072837 +112 0.030544 +113.1 1.628251 +129.1 0.011748 +130.1 100 +148.1 0.021146 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.83208799998692 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +71.2 0.121435 +76.3 0.170009 +78.3 0.034696 +82.2 0.114496 +85.3 0.024287 +110.2 0.065922 +114.2 0.024287 +115.4 0.024287 +119.2 0.027757 +124 0.020817 +127.1 0.378183 +130.8 0.017348 +132.2 0.142252 +133 0.152661 +139.2 0.055513 +140.1 0.232461 +141.9 0.027757 +146.4 0.010409 +149.9 0.319201 +151.3 0.218583 +155.9 0.017348 +160.1 0.218583 +165 0.020817 +166.1 0.013878 +171.3 0.020817 +176 0.062452 +185.2 0.020817 +190.1 0.031226 +191.5 0.062452 +194.2 0.336548 +197.1 0.006939 +202.2 0.017348 +204.9 0.048574 +206.2 0.013878 +212.2 100 +218.5 0.034696 +219.1 0.031226 +220.1 0.038165 +222.1 0.131844 +224.1 0.010409 +229.2 0.034696 +230.2 0.301853 +233.4 0.020817 +236.3 0.093678 +247.2 0.038165 +250.3 0.104087 +264.1 0.027757 +265.4 0.718201 +282.5 85.233502 + +# SampleName = Purine +# InChI = InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) +# InChIKey = KDCGOANMDULRCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.87212799999463 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110010000000000001010010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +39.9 1.439367 +43 1.619288 +51.9 6.585103 +60.7 0.143937 +62.2 0.107953 +67.1 100 +69.9 0.251889 +72 0.323858 +77.2 2.338971 +78.9 0.071968 +94.1 82.583663 +103.8 0.395826 +121.2 27.240014 +158.1 0.251889 + +# SampleName = Procaine +# InChI = InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +# InChIKey = MFDFERRIHVXMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.75387999998247 +# MSLevel = MS2 +# IonizedPrecursorMass = 237 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001110000000010000100000001101101010100011001001001101001000101001111101111111111111000000000000000000000000000 +40.8 0.057737 +44.1 3.377598 +56.1 0.115473 +57.3 0.303118 +58.2 0.245381 +64.9 0.490762 +69.2 0.101039 +70.2 0.534065 +72 30.874711 +78.7 0.101039 +83.2 0.548499 +85 0.17321 +92.1 16.786952 +98 0.129908 +98.5 0.072171 +100.1 48.599885 +110.4 0.375289 +115.2 0.562933 +116.9 0.245381 +118 0.158776 +118.4 0.216513 +120.2 100 +122.8 0.028868 +142.2 0.144342 +144.1 0.822748 +160.8 0.043303 +162.7 0.072171 +164.1 10.623557 + +# SampleName = Pseudopelletierine +# InChI = InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3 +# InChIKey = RHWSKVCZXBAWLZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.64009999998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000100000001000110010001001001100010100110000111001000010000010101101010111010110111000000000000000000000000000 +36.1 0.056085 +50.1 2.406057 +62.6 0.050477 +68.1 0.566461 +72.9 0.050477 +76 0.067302 +77.4 0.061694 +82 0.583287 +90.3 0.033651 +90.9 0.067302 +94.1 0.431856 +95.1 0.286035 +96 0.185081 +97.4 0.033651 +100.1 0.050477 +104.8 0.100953 +107.4 0.308469 +109 0.117779 +112.6 0.162647 +117.8 0.033651 +119.2 1.777902 +121.2 0.028043 +122.1 0.358946 +124.1 0.022434 +128.7 0.016826 +136 1.015143 +137 11.654515 +154.2 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +63.3 0.051056 +73 0.032188 +76.8 0.026638 +81 0.009989 +88.1 0.00555 +91.1 0.015539 +98.7 0.00555 +102 0.007769 +105.7 0.007769 +106.8 0.017759 +107.9 0.018869 +117.8 0.006659 +120 0.011099 +121 0.236412 +123.3 0.032188 +131 0.019978 +136.1 0.011099 +149.4 0.052166 +154 0.007769 +154.2 0.009989 +163.3 0.042177 +164.1 0.563837 +167.2 0.00555 +179.3 0.009989 +181.2 100 +182 0.008879 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +31.7 0.065048 +42.1 7.209454 +43 0.097572 +43.8 0.390286 +44.8 1.203382 +46.1 0.487858 +54.9 0.097572 +55.9 0.162619 +57.2 2.851258 +58.3 0.140937 +64.7 0.271032 +67 0.227667 +67.8 0.130095 +68.7 0.130095 +69.4 0.08673 +74 0.097572 +74.9 0.075889 +77.1 2.124892 +78.2 0.162619 +79.2 2.78621 +80 0.455334 +81.1 12.261492 +82.1 0.433651 +82.9 0.281873 +84.4 0.097572 +89 0.487858 +90.2 0.368604 +91 100 +93.2 5.258023 +94.1 3.501735 +95.1 0.791414 +96.1 0.184302 +103.1 4.065481 +105.1 1.821336 +106.2 1.376843 +107.1 27.580225 +108.2 5.138768 +109.2 60.884649 +111.1 0.173461 +114.9 0.401127 +116.1 0.140937 +117.1 9.670425 +118.1 8.933218 +119.2 13.996097 +120 3.816132 +121.2 10.689506 +122.3 1.333478 +123.4 0.184302 +130 0.639636 +130.9 0.368604 +131.9 2.493495 +133.2 0.93235 +134.1 11.437554 +135.1 65.275369 +136 0.520382 +146.2 0.097572 +147.9 0.520382 +149.2 0.867303 +150.3 39.061145 +169.5 0.043365 +184.9 0.032524 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +41.4 0.005555 +42.8 0.002777 +44.7 0.010184 +50.2 0.012035 +58.8 0.010184 +69.2 0.065732 +70.7 0.001852 +72.9 0.008332 +76.9 1.197067 +79 3.905049 +79.8 0.002777 +87.2 0.01111 +87.4 0.006481 +89.8 0.005555 +91.3 0.003703 +93.1 0.024071 +95.2 0.123132 +103 4.237414 +104.4 0.392542 +105.1 100 +105.6 1.349825 +106.4 0.003703 +106.8 0.043513 +112.9 0.003703 +122.2 0.518451 +135.3 0.002777 +198.6 0.002777 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -166.63015200003883 +# MSLevel = MS2 +# IonizedPrecursorMass = 384 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +82.4 0.688863 +94.7 0.459242 +119.8 0.459242 +123.1 0.459242 +131.8 0.344432 +135.9 0.459242 +138.3 3.444317 +161 1.262916 +162.1 1.492537 +164.5 0.459242 +168.3 0.459242 +202.1 3.444317 +247.6 12.28473 +274.2 0.344432 +336.2 1.377727 +341.3 1.148106 +366.6 5.396096 +384.6 100 + +# SampleName = Procaine +# InChI = InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +# InChIKey = MFDFERRIHVXMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.75387999998247 +# MSLevel = MS2 +# IonizedPrecursorMass = 237 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001110000000010000100000001101101010100011001001001101001000101001111101111111111111000000000000000000000000000 +34.9 0.028079 +82.9 0.171596 +100 2.611382 +104 0.043679 +110.8 0.02184 +114.3 0.074878 +115 0.124797 +118.5 0.00936 +119.8 0.761263 +123 0.209035 +125 0.024959 +129.3 0.02184 +129.9 0.00936 +131.2 0.028079 +132 0.040559 +133.1 0.0156 +134.5 0.01248 +139.1 0.184076 +144 0.049919 +155 0.024959 +160.2 0.01248 +161.2 0.505429 +164.1 1.578685 +177.2 0.102958 +179 0.02184 +181.1 0.046799 +195.1 0.00936 +201.2 0.024959 +202.4 0.040559 +205 0.159116 +219.4 0.683265 +220.4 1.34157 +223.2 0.056159 +237.2 100 +237.7 1.684762 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.50491199998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +72.2 0.006248 +88.9 0.010413 +108.3 0.056231 +112.8 0.010413 +113.4 0.016661 +116.1 0.095801 +116.7 0.006248 +124.3 0.008331 +132.3 0.008331 +134.5 0.008331 +139.9 0.020826 +141.3 0.012496 +152.8 0.006248 +155.3 0.014578 +156.8 0.056231 +162.1 0.012496 +168.5 0.008331 +170 0.114545 +172.2 0.016661 +182.9 0.133289 +190 0.043735 +192.1 0.020826 +200 0.112463 +201.5 0.083306 +203 0.006248 +207.1 0.03124 +218 0.033322 +219.7 0.024992 +224.1 0.072892 +225.3 0.066644 +227.9 0.008331 +242 0.047901 +243.5 0.385288 +260.4 100 +261.6 0.012496 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.50491199998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +56.4 0.105996 +57 0.045427 +57.9 0.176661 +60 0.04038 +71.8 1.282051 +73.9 1.347668 +80.7 0.025237 +84.1 0.055522 +85.3 0.065617 +86.2 1.862508 +89.9 0.075712 +90.3 0.176661 +95.3 0.025237 +96.4 0.025237 +98.1 5.1383 +100.4 0.141328 +102.2 0.055522 +102.9 0.025237 +105.4 0.010095 +113 0.04038 +116.2 13.602867 +117 0.050474 +127 0.04038 +129.4 0.408843 +132.1 0.706642 +139.9 0.121139 +140.9 0.585504 +142.8 0.045427 +145 0.171613 +153.1 0.100949 +155.1 0.600646 +157.1 3.886533 +165.3 0.25742 +167.9 0.080759 +168.5 0.015142 +170.1 0.161518 +171.2 0.085807 +172.2 0.045427 +182.4 0.050474 +183.1 8.742176 +190.3 0.060569 +197.3 0.030285 +199.5 0.060569 +200.4 0.045427 +201.2 0.333131 +211.4 0.030285 +218.5 2.993135 +223.9 0.050474 +224.9 0.060569 +225.4 0.211993 +242.5 0.328084 +243.2 0.126186 +260.4 100 + +# SampleName = Propylthiouracil +# InChI = InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) +# InChIKey = KNAHARQHSZJURB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -58.65993999998409 +# MSLevel = MS2 +# IonizedPrecursorMass = 171 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000010000010000110000000000010011000000100110000110000000100011111101101100001100010000010100111001001000011100111111000000000000000000000000000 +41.3 0.987654 +42.3 0.20202 +43.3 0.493827 +44 0.650954 +54.4 0.246914 +55.2 0.785634 +55.9 0.359147 +60 4.399551 +61 0.06734 +62.9 0.40404 +64.9 0.942761 +66.9 1.863075 +69 0.987654 +69.7 0.875421 +72 0.852974 +76.8 0.291807 +77.3 0.20202 +81.1 0.561167 +83.1 0.583614 +84.2 0.561167 +86.1 2.334456 +97.3 0.044893 +106.7 0.3367 +111.4 0.20202 +111.9 0.785634 +113.7 0.314254 +121.1 1.907969 +134.8 0.157127 +136.6 0.06734 +139 0.246914 +153.1 0.26936 +154.2 1.032548 +171.2 100 + +# SampleName = Pralidoxime +# InChI = InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1 +# InChIKey = JBKPUQTUERUYQE-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -78.21532809072096 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000100000000000001000001010001100100000100000001100111001000000000100000010110100000000000010000100000101100001010110111000000000000000000000000000 +40.7 0.018583 +50 0.018583 +50.6 0.023229 +55.2 0.376307 +58.3 0.023229 +60.2 0.092915 +62.3 0.018583 +63.3 0.018583 +69.9 0.027875 +72.9 0.106852 +77 0.15331 +79.1 0.023229 +83.2 0.2741 +84 0.037166 +87.2 0.12079 +92.1 0.037166 +93.2 0.297329 +95.2 0.018583 +100.8 0.023229 +102.2 0.167247 +105 8.353078 +119.1 2.276423 +120 1.700348 +122.8 0.060395 +137.1 100 + +# SampleName = Phenoxybenzamine +# InChI = InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1 +# InChIKey = QZVCTJOXCFMACW-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000000000000100110000000010000100110011101110110100010011111000010001000011101101111011110111111000000000000000000000000000 +95.7 0.369914 +111.3 23.057953 +112.2 1.602959 +112.8 2.219482 +113.9 0.739827 +122.8 0.739827 +124.1 0.739827 +126.6 0.369914 +130.3 3.205919 +132 4.932182 +159 0.863132 +163.9 0.493218 +170 0.616523 +177.3 0.739827 +189.3 0.739827 +190.2 1.35635 +194.9 2.096178 +199.4 96.054254 +208.2 0.616523 +214.2 0.616523 +216 0.986436 +218.1 5.055487 +223.2 0.246609 +224.8 6.041924 +225.5 1.849568 +227.1 2.342787 +228.3 9.247842 +230.5 0.369914 +236 8.877928 +236.7 1.479655 +255.4 0.616523 +268.5 1.233046 +269 1.479655 +287.6 100 +304.6 88.286067 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -166.63015200003883 +# MSLevel = MS2 +# IonizedPrecursorMass = 384 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +58.8 1.923077 +86.4 2.403846 +95.2 26.923077 +105.7 1.923077 +120.2 11.538462 +133.7 1.923077 +134 3.365385 +138.2 46.153846 +161.2 4.326923 +162.4 2.403846 +164.2 20.192308 +176 1.442308 +203 3.846154 +220.6 3.846154 +229.2 1.442308 +230.9 5.288462 +231.6 7.211538 +232.5 9.615385 +247.4 100 +273.5 7.692308 +288.6 2.884615 +316.2 4.326923 +321.4 2.884615 +336.6 6.730769 +350.7 11.057692 +366.4 23.557692 +368.5 20.673077 +369.1 6.730769 +384.7 47.596154 + +# SampleName = Pseudopelletierine +# InChI = InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3 +# InChIKey = RHWSKVCZXBAWLZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.64009999998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 154 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000000100000001000110010001001001100010100110000111001000010000010101101010111010110111000000000000000000000000000 +41.3 1.092896 +43.1 3.497268 +44.1 1.530055 +52.8 0.655738 +55.2 7.322404 +58.2 2.84153 +64.9 0.655738 +65.9 0.983607 +66.9 3.825137 +68.1 5.464481 +70 100 +77.3 7.322404 +77.9 10.601093 +79.2 4.153005 +80.3 3.387978 +81.3 6.775956 +82.2 4.153005 +91.2 2.185792 +94.3 3.825137 +94.9 2.513661 +96.3 11.803279 +97 1.202186 + +# SampleName = Diethanolamine +# InChI = InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 +# InChIKey = ZBCBWPMODOFKDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000100010000100010000101100000100010001011011000001100000001100101011111010010000000000000000000000000000 +27.6 1.608325 +29.3 0.662252 +39.2 0.567644 +41.2 5.581835 +42.3 16.461684 +43.2 5.392621 +44.1 54.87228 +45 100 +45.7 2.081362 +54.1 1.324503 +55 12.677389 +57 1.229896 +61.7 0.567644 +67.9 6.527909 +70 20.435194 +71.8 0.946074 +78.5 1.324503 +87.9 0.756859 +95.6 0.473037 +122.7 0.37843 +368.6 0.567644 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.50491199998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +41 3.256303 +43.1 14.810924 +43.8 2.836134 +55.2 1.785714 +56.2 100 +57.1 1.785714 +58.3 44.327731 +67.3 0.630252 +69.3 0.52521 +71.3 0.735294 +72.1 47.268908 +74 54.306723 +77 2.731092 +84.2 7.563025 +90.9 2.836134 +94.7 0.315126 +95.9 0.420168 +98.2 2.941176 +100 11.44958 +102.3 0.210084 +115.3 18.802521 +116.2 5.147059 +117 7.352941 +126.4 0.52521 +127.2 30.357143 +128.2 23.94958 +129.2 38.130252 +141.1 6.722689 +142.8 0.735294 +144.3 0.735294 +145.3 7.668067 +152.3 3.676471 +153.2 18.907563 +153.8 8.718487 +155.1 19.327731 +157.4 5.567227 +165.1 15.756303 +168 5.042017 + +# SampleName = Paromomycin +# InChI = InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1 +# InChIKey = UOZODPSAJZTQNH-IRIMDDDUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.5 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +43.9 4.911591 +53.9 1.178782 +55.1 3.929273 +56.1 8.840864 +57.2 5.304519 +60.2 39.882122 +60.8 4.518664 +68 33.595285 +68.8 23.968566 +69.9 13.555992 +71 3.339882 +72 91.552063 +72.9 4.911591 +80 61.100196 +80.9 11.394892 +82 12.770138 +83 5.697446 +84.1 94.302554 +84.9 41.453831 +86.2 13.948919 +88.1 1.768173 +90 3.339882 +92.1 1.375246 +95 1.964637 +96.1 32.220039 +97.1 57.367387 +97.9 38.70334 +99.1 8.644401 +99.8 2.554028 +101 0.982318 +102 45.776031 +106.1 2.357564 +107.2 4.518664 +108.2 44.204322 +109.1 10.019646 +110 11.198428 +111.4 2.1611 +114.2 40.275049 +116 1.768173 +117 0.785855 +119.3 1.571709 +120.4 0.982318 +124.2 2.1611 +125.2 45.18664 +125.9 20.43222 +126.6 2.554028 +128.1 3.732809 +133.2 2.750491 +137.9 1.178782 +143.2 4.911591 +144.2 22.789784 +145.1 21.611002 +146 6.876228 +151 1.964637 +156.7 0.785855 +157.8 1.178782 +158.3 0.392927 +161.3 24.75442 +162.4 6.679764 +163.1 100 +164.3 1.178782 +167.3 3.143418 +168.1 1.571709 +169.1 2.554028 +170.9 0.785855 +176 1.375246 +187.3 9.037328 +189.2 1.178782 +203.2 1.768173 +211.5 0.785855 +223.9 1.375246 +229.3 0.785855 +241.4 3.339882 +259.3 2.750491 +289.5 3.339882 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.47516000000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 80 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +39.1 1.182732 +77.4 1.241869 +80.2 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +27 0.059938 +37.3 0.019979 +38.8 0.015983 +51 3.456405 +53.1 0.151842 +62.8 0.011988 +65.1 0.351634 +66 0.091904 +67.1 0.039958 +69.4 0.019979 +74.8 0.043954 +77 100 +78 0.311676 +79.1 30.955806 +82.8 0.011988 +84.9 0.039958 +87.7 0.007992 +90.3 0.031967 +93 0.011988 +93.6 0.035963 +95 3.90394 +96.9 0.051946 +98.9 0.019979 +101.2 0.04795 +102.1 0.543435 +102.9 19.407816 +104.3 0.255734 +105.1 8.243427 +105.6 0.147846 +111.6 0.015983 +113.3 0.023975 +141.9 0.011988 +531 0.027971 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76533999995354 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +50.1 10.714286 +56.9 15.714286 +72.2 2.857143 +73.3 2.142857 +78 3.571429 +80.8 2.142857 +82.8 3.571429 +85.2 9.285714 +89 13.571429 +89.4 5 +99.3 2.142857 +103.1 7.857143 +106.1 5.714286 +106.9 4.285714 +118.8 10 +119.9 15 +121.3 12.857143 +123.1 17.142857 +124.8 9.285714 +128.1 5 +132.1 65 +135.2 9.285714 +145.3 2.857143 +146.4 4.285714 +149.8 7.857143 +152.1 100 +155.9 4.285714 +161.1 14.285714 +163.3 20.714286 +168 21.428571 +175.2 6.428571 +177.1 41.428571 +178.2 22.857143 +180.4 6.428571 +181.4 35 +186.9 9.285714 +191.2 10 +192.3 3.571429 +195.1 27.857143 +201.5 17.857143 +205.1 67.857143 +219.3 28.571429 +222.2 3.571429 +237.4 95.714286 +254.4 52.142857 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +57 0.868056 +62.7 1.649306 +72.1 70.486111 +76.8 0.78125 +80.8 0.78125 +82 0.260417 +85 0.434028 +88.2 1.822917 +89.1 0.520833 +90.3 0.260417 +95.2 0.347222 +97.2 0.173611 +98.7 0.520833 +104.8 0.954861 +119.3 0.694444 +120.1 0.520833 +120.8 1.215278 +125.2 0.520833 +134.8 1.996528 +135.3 4.513889 +138.9 0.347222 +141.1 0.434028 +148.5 0.260417 +152.2 70.572917 +153 0.78125 +157.1 5.46875 +158.2 0.347222 +160.1 1.388889 +162 2.256944 +162.5 0.173611 +164.2 0.868056 +166.4 0.607639 +176 0.607639 +177.4 2.083333 +179.3 1.388889 +182.3 63.715278 +190.4 2.951389 +194 0.694444 +195.3 6.510417 +204.2 5.902778 +221.3 1.822917 +222.4 2.34375 +239.4 100 +257.5 0.607639 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.846323999995775 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +50 2.995169 +68.1 2.318841 +71.1 0.676329 +81 1.352657 +82.2 7.149758 +89 0.772947 +89.8 0.386473 +95.2 1.062802 +99 15.942029 +99.9 1.449275 +100.5 0.676329 +101.1 0.676329 +101.5 0.289855 +109.3 0.57971 +111 0.676329 +113.4 2.801932 +121.7 0.289855 +126.3 0.772947 +127.3 1.15942 +129.8 0.869565 +131.6 0.289855 +134.9 1.062802 +137.3 2.512077 +137.5 0.289855 +140.1 2.898551 +141.3 1.256039 +144 5.89372 +145 0.483092 +155.1 22.705314 +157.8 1.256039 +172.1 2.801932 +173.2 47.922705 +180.8 1.062802 +190.2 100 + +# SampleName = Paromomycin +# InChI = InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1 +# InChIKey = UOZODPSAJZTQNH-IRIMDDDUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -303.5771199999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 616 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +68.1 0.339559 +107.7 0.679117 +109.7 0.509338 +114.1 1.867572 +114.7 0.339559 +125.1 3.735144 +143.1 2.207131 +144 1.697793 +145.1 2.037351 +155.1 1.188455 +161.2 58.573854 +162.4 6.960951 +163.3 100 +165.1 0.679117 +176.1 0.509338 +187 3.395586 +203.4 53.310696 +212.7 0.339559 +226.3 6.281834 +228.9 0.679117 +239.3 1.528014 +257.4 6.112054 +258.1 1.697793 +258.5 1.358234 +259.4 6.621392 +275.5 6.451613 +277.5 5.602716 +283.4 1.018676 +289.6 1.528014 +293.4 26.485569 +294.6 1.188455 +295.4 15.280136 +305.4 1.018676 +307.3 9.847199 +319.6 0.679117 +324.8 18.336163 +326.9 0.509338 +336.4 0.679117 +420.3 1.697793 +438.7 4.074703 +455.7 5.602716 +456.3 10.356537 +479.2 0.509338 +616.8 2.37691 + +# SampleName = 2(1H)-Quinolinone +# InChI = InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +# InChIKey = LISFMEBWQUVKPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399998785 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010010001000010010001000100011100000000010100011100001000001100011111000000000000000000000000000 +49.8 0.11995 +55 0.06191 +59.3 0.019347 +60.5 0.027086 +61.1 0.116081 +64.7 0.011608 +69.1 0.220554 +71 0.166383 +71.9 0.127689 +75.1 0.011608 +81.3 0.019347 +83.3 0.537842 +84.9 0.023216 +85.4 0.027086 +86.1 0.046432 +87 0.027086 +91.1 0.092865 +92.8 0.088996 +96 0.12382 +97.1 0.069649 +101 0.147036 +111.2 0.688748 +114.2 0.177991 +118.9 0.042563 +128.1 24.086829 +128.9 0.402414 +146.1 100 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +59.3 0.371287 +62.4 0.928218 +70.6 0.742574 +72 100 +76.9 0.309406 +79.3 0.371287 +82.9 0.49505 +84.1 0.309406 +85.4 4.641089 +88.1 0.990099 +95.3 0.49505 +104.9 0.618812 +108.9 1.732673 +111.6 0.309406 +115.1 0.247525 +119.2 0.556931 +121.1 0.433168 +123.2 0.49505 +126 0.433168 +130.1 0.618812 +135.2 27.475248 +137.2 3.960396 +138.5 0.49505 +145 0.742574 +150.2 1.856436 +152.2 19.616337 +157.4 0.247525 +159.2 0.371287 +160 0.928218 +162 0.804455 +163.7 0.123762 +167 0.309406 +172.1 0.49505 +177 0.556931 +182.2 23.638614 +195.6 1.113861 + +# SampleName = PYRAZOLE +# InChI = InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) +# InChIKey = WTKZEGDFNFYCGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000000000000000000000001110100000000000010000101000101100001000011001000000000000000000000000000 +24.1 10.294118 +39 23.529412 +40.2 11.764706 +41.1 30.882353 +42.2 55.882353 +50.1 4.411765 +52 13.235294 +62.1 4.411765 +64.9 4.411765 +67.6 7.352941 +69.2 100 + +# SampleName = N,N-Dimethylglycine +# InChI = InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) +# InChIKey = FFDGPVCHZBVARC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100010000000100100000011001000001000001100000000110001111111110010000000000000000000000000000 +29.8 1.572327 +39.2 3.144654 +40.8 6.289308 +42.2 31.446541 +43.1 21.383648 +43.9 53.144654 +56.1 6.918239 +58.3 100 +68.7 1.257862 +170.7 5.974843 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.50491199998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +42.8 1.149756 +44.2 0.603622 +55.4 0.431158 +56.1 16.671457 +57.1 0.488646 +58.1 15.234263 +59.8 1.55217 +69.8 0.258695 +71.5 1.03478 +72.2 46.277666 +74 48.720897 +74.9 0.488646 +81.1 0.344927 +82.9 0.287439 +84 1.868353 +84.6 0.316183 +86.1 7.243461 +88.7 0.373671 +89.8 0.804829 +90.2 0.546134 +95.2 0.229951 +98.1 43.259557 +100.2 9.370509 +100.8 0.143719 +101.9 1.03478 +108.9 0.172463 +112.9 0.344927 +114.2 0.229951 +115.2 0.459902 +116.2 100 +123.5 0.114976 +125.2 0.201207 +126.9 0.51739 +129 7.38718 +132 1.03478 +140 0.287439 +141.2 8.134521 +143.2 1.868353 +144.4 0.229951 +145.2 5.691291 +153.2 4.340328 +154.1 0.51739 +155.1 31.129635 +157.1 40.816327 +165.3 11.440069 +167.2 0.373671 +168.2 2.155792 +169.3 0.459902 +171.2 1.580914 +180.9 0.316183 +182.1 0.66111 +183.1 51.739005 +185.3 0.172463 +187.1 0.172463 +199.4 0.402414 +218.3 5.087669 +219.2 0.143719 +225 0.258695 +242.2 0.258695 +260.4 21.356712 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +42.1 18.065661 +44.1 0.958296 +45.2 1.579414 +53.2 0.266193 +55.1 0.603372 +56.2 2.484472 +57.3 4.968944 +58.2 0.124224 +59.3 0.070985 +65.1 6.814552 +66 0.319432 +67.2 0.79858 +68.1 0.230701 +69.1 0.319432 +76.6 1.277728 +77.1 14.427684 +77.8 0.461402 +79.2 13.824312 +79.9 3.354037 +81.2 12.830524 +82.2 0.212955 +82.9 0.195209 +84.3 0.195209 +89.2 0.514641 +90.1 3.975155 +91.2 100 +92.2 2.750665 +93.1 3.868678 +94.1 14.374445 +95.1 1.650399 +102.2 0.230701 +103 5.803017 +104.2 0.461402 +105.3 0.993789 +106.1 8.677906 +107 67.701863 +108.2 8.873114 +109.2 14.693878 +111.1 0.28394 +115 0.301686 +116.3 1.206744 +117.1 8.287489 +118 16.397516 +119.3 1.384206 +119.9 10.647737 +121 1.490683 +122.4 0.124224 +130 0.638864 +131.2 0.230701 +131.9 0.976043 +133.1 0.958296 +134.3 24.489796 +135.2 20.922804 +136.4 0.070985 +146.1 0.230701 +148 0.816327 +149.1 0.550133 +150.4 1.313221 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -197.20200799997656 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +104.8 0.095939 +120.8 0.063959 +123.9 0.127918 +127.1 0.127918 +149.1 0.127918 +178.8 0.095939 +197 1.854813 +209.1 0.159898 +217.6 0.095939 +323.3 0.255836 +324.2 0.479693 +341.6 100 + +# SampleName = Cadaverine +# InChI = InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 +# InChIKey = VHRGRCVQAFMJIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799999369 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +30.2 2.380952 +39.3 0.292398 +41.2 23.558897 +43.2 0.793651 +43.9 0.835422 +53.3 0.125313 +66.8 2.756892 +69.1 52.631579 +86.2 100 + +# SampleName = 2(1H)-Quinolinone +# InChI = InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +# InChIKey = LISFMEBWQUVKPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399998785 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010010001000010010001000100011100000000010100011100001000001100011111000000000000000000000000000 +40.8 0.114924 +43.3 0.032835 +50.8 0.147759 +55.3 0.394024 +59.1 0.114924 +65 0.426859 +67 0.131341 +69.1 0.197012 +69.4 0.049253 +70.9 0.180594 +71.8 0.065671 +75.1 7.470038 +76.9 36.956165 +82.9 0.114924 +88.7 0.082088 +89.7 0.098506 +91.1 16.040059 +91.9 0.443277 +95.2 2.134297 +99.6 0.065671 +101 67.328846 +102 8.520768 +117 0.591036 +117.4 0.180594 +118.2 0.311936 +119.3 5.844689 +120.3 1.444755 +125.9 0.147759 +127 1.494008 +128 100 +128.9 0.919389 +146.3 4.596946 + +# SampleName = Piperacillin +# InChI = InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 +# InChIKey = IVBHGBMCVLDMKU-GXNBUGAJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -170.39520400010133 +# MSLevel = MS2 +# IonizedPrecursorMass = 518 +# NumPeaks = 5 +# MolecularFingerPrint = 000000010010000000100000000000000001100000000010000000000000000001000001011011101010110111110011110100001101011101011111111001101010100111111111111111001111111111111000000000000000000000000000 +132.2 27.272727 +142.9 100 +159.1 45.454545 +188 63.636364 +204.5 45.454545 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.80368799998541 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +58.1 100 +69.3 12.903226 +71.3 9.677419 +72.8 3.225806 +82.1 9.677419 +87.8 8.064516 +91.1 43.548387 +98.1 12.903226 +104.2 95.16129 +106.5 11.290323 +114.8 4.83871 +117.1 19.354839 +119 33.870968 +121.5 9.677419 +122.9 8.064516 +134.4 6.451613 +144.9 8.064516 +160.9 25.806452 +165.8 6.451613 +203.5 50 +219.2 67.741935 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76533999995354 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +68.2 1.643192 +71.7 0.586854 +73.6 0.352113 +82.1 11.737089 +96.3 1.525822 +110.3 2.230047 +113.3 0.704225 +113.8 1.173709 +120 2.58216 +123.3 2.816901 +124.4 1.173709 +132 15.610329 +140 0.469484 +156 3.169014 +163.2 1.643192 +168.3 8.685446 +174.8 0.821596 +178.3 10.56338 +180 2.699531 +181.3 3.286385 +190.6 1.760563 +191.8 0.938967 +194 1.760563 +201.4 2.699531 +203.5 0.469484 +205.3 3.403756 +209.1 0.938967 +219.6 13.615023 +222.3 6.103286 +236.1 2.816901 +237.4 100 +254.3 56.103286 + +# SampleName = Purine +# InChI = InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) +# InChIKey = KDCGOANMDULRCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.87212799999463 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110010000000000001010010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +40.2 6.695157 +52 6.125356 +66.4 1.638177 +67 100 +77 3.490028 +94.1 19.088319 +121 2.350427 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.1 0.094864 +76.9 0.094864 +88.1 0.149072 +88.9 0.13552 +106.8 0.081312 +113.3 0.06776 +119.3 0.121968 +121 0.528527 +141 0.081312 +142.9 0.149072 +148.8 0.054208 +152.1 14.378642 +157.4 1.477165 +160.4 0.108416 +162 0.108416 +162.8 0.06776 +164 0.054208 +164.9 0.027104 +171.4 0.094864 +174.9 0.162624 +177.3 1.273885 +179 1.124814 +182 0.623391 +190.2 0.935086 +193 0.06776 +193.5 0.054208 +195.4 0.176176 +202.9 0.447215 +204.3 1.260333 +207.4 0.718255 +221.5 0.447215 +222.3 3.781 +225.4 0.06776 +239.4 100 +257.3 0.677599 + +# SampleName = O-Phosphoserine +# InChI = InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 +# InChIKey = BZQFBWGGLXLEPQ-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 186 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000011000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +42.3 100 +42.9 18.181818 +69.9 86.363636 +77 45.454545 +79.7 15.909091 +81.1 22.727273 +87.9 38.636364 +90.9 38.636364 +99.3 20.454545 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.95289600007482 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +85 0.769231 +88.9 0.769231 +94.9 81.153846 +97 2.307692 +101.4 4.615385 +111.4 7.692308 +120.9 49.230769 +129.4 13.461538 +132.3 1.538462 +135.1 3.076923 +139.1 5.384615 +149 3.461538 +157.3 3.461538 +161.5 0.769231 +164.1 26.538462 +168.4 1.153846 +171.8 2.307692 +185.4 100 +191.2 1.153846 +199.2 6.538462 +203.3 31.153846 +213.3 5.769231 +215.9 2.692308 +217.1 3.461538 +223 7.307692 +225.5 1.923077 +232.6 3.846154 +233.4 8.846154 +241.3 98.461538 +259.4 61.538462 +297.7 3.461538 +315.6 34.230769 +332.4 88.461538 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.846323999995775 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +41.1 17.647059 +43 29.411765 +55.2 29.411765 +55.9 17.647059 +57.2 97.058824 +67 100 +68.9 67.647059 +70.9 23.529412 +71.7 17.647059 +78.7 11.764706 +81.2 58.823529 +83.4 8.823529 +91 23.529412 +94.6 47.058824 +96.2 8.823529 +98.1 17.647059 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +27.4 0.048996 +36.1 0.151886 +38.9 0.063694 +50 1.533562 +51 6.937776 +52.1 0.088192 +52.7 0.161685 +62.9 0.083293 +65.1 0.313572 +68.4 0.053895 +74.5 0.039196 +74.9 0.102891 +76.6 1.920627 +77.1 36.085252 +77.9 0.387065 +79.1 4.277315 +87.3 0.034297 +90.2 0.088192 +93.3 0.029397 +95.1 1.063204 +101.9 0.279275 +102.9 1.920627 +104.9 100 +105.6 1.577658 +122.2 77.074963 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -148.5375639999802 +# MSLevel = MS2 +# IonizedPrecursorMass = 315 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +80.7 0.025937 +83.4 0.018156 +84.5 0.018156 +85 0.072624 +85.8 0.015562 +88.1 3.322526 +94.9 0.352743 +96.9 0.124497 +98 9.565556 +99.1 0.018156 +100.8 0.116716 +101.9 0.3294 +104.2 0.044093 +105 0.015562 +106.7 0.010375 +108.2 0.018156 +109.1 0.090779 +110.2 0.645831 +111.2 0.028531 +113.1 0.469459 +114 1.252756 +115.2 0.085592 +117.2 1.439502 +117.9 0.223058 +121.2 0.044093 +122.3 0.30865 +124.2 37.191026 +125 2.718195 +127.3 0.02075 +129.1 0.057061 +130.1 4.435222 +131.7 0.04928 +135.2 0.127091 +136.1 0.186746 +137.3 0.116716 +138 4.829464 +140.2 0.207496 +141.9 0.015562 +144.1 19.201141 +144.9 0.11931 +146.1 0.236026 +147 1.364285 +149.2 0.051874 +150.1 0.095967 +153.1 3.649332 +154.2 0.046687 +156.3 0.007781 +158 0.11931 +160.1 0.215277 +160.8 0.041499 +163.4 0.062249 +164.1 1.084165 +165.4 1.408378 +167.1 0.399429 +169.2 0.046687 +170.3 5.79432 +175.2 0.028531 +176.2 100 +177.3 0.233433 +178.1 0.459084 +181.1 0.710673 +182.3 0.041499 +185.3 0.072624 +188.3 2.059396 +191.4 2.30061 +192.6 0.077811 +193.3 1.099728 +194.8 0.059655 +195.3 0.376086 +196.3 0.651018 +197.2 0.129685 +199.1 0.028531 +205 0.038905 +207.1 0.075217 +209.3 0.181559 +210.1 0.342368 +211.1 0.041499 +212.3 0.018156 +213 0.028531 +215.2 3.82311 +219 0.02075 +222.1 0.085592 +223.6 0.337181 +224.2 25.978472 +227.1 0.012968 +235 0.007781 +239.4 0.127091 +240.5 0.132279 +241.4 1.475814 +252.2 0.025937 +252.4 0.038905 +254.2 0.153028 +256.7 0.015562 +270.5 36.630787 +272.1 0.015562 +281.4 0.028531 +284.4 0.075217 +285.9 0.010375 +297.3 0.044093 +298.9 0.010375 +315.5 76.423291 + +# SampleName = Pyrazinamide +# InChI = InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) +# InChIKey = IPEHBUMCGVEMRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.53777999999909 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001110000000000010010110000000000010000001011100001000010000010100101000001100001100011111000000000000000000000000000 +45.1 100 +51.9 14.285714 +53.8 14.285714 +79.2 33.333333 +81 14.285714 +83.2 61.904762 + +# SampleName = Semicarbazide +# InChI = InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) +# InChIKey = DUIOPKIIICUYRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.53777999999909 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000101000000000000011000000011100001000000000110000000000100010000001010010101000010000000100100000100100001110010010000000000000000000000000000 +16.2 2.936858 +21.8 2.936858 +40.1 1.615272 +58.1 0.734214 +59.1 4.845815 +76 100 +85.4 1.762115 +132.8 0.734214 +146.6 0.734214 +156.9 0.440529 +162.6 0.440529 +438.6 0.440529 + +# SampleName = Pyrazinamide +# InChI = InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) +# InChIKey = IPEHBUMCGVEMRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.53777999999909 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001110000000000010010110000000000010000001011100001000010000010100101000001100001100011111000000000000000000000000000 +45.1 71.014493 +52.1 2.898551 +67.4 3.623188 +78.4 7.971014 +79.2 60.144928 +81 28.985507 +83.3 100 +106.2 2.898551 +124 6.521739 + +# SampleName = 5'-Deoxy-5'-Methylthioadenosine +# InChI = InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +# InChIKey = WUUGFSXJNOTRMR-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.83633999998165 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111111011110010001000010100101001110011100011101011100111010101111011111111111000000000000000000000000000 +41.1 0.010633 +42.8 0.014178 +45.1 0.01595 +49 0.070889 +53 0.010633 +54.9 0.11874 +57 0.175451 +61 7.996314 +65.3 0.017722 +69.1 0.854216 +70.9 0.173679 +71.8 0.037217 +75.1 5.804062 +76.8 0.017722 +83.1 0.019495 +84.9 0.058484 +86.8 0.143551 +88.9 0.056711 +90.8 0.065573 +94.2 0.299507 +95.3 0.008861 +97.2 2.133768 +99 0.0319 +101.2 0.014178 +103.2 0.685854 +104.3 0.01595 +104.9 0.007089 +107 0.051395 +109.2 0.069117 +110.5 0.008861 +111.4 0.028356 +115.3 0.092156 +116.8 0.0319 +118.2 0.01595 +119.2 1.27778 +127 0.056711 +128.1 0.01595 +134.3 0.01595 +136.1 100 +136.9 0.131145 +145.1 0.184312 +146.3 0.046078 +149.1 0.023039 +150.2 0.037217 +152.6 0.007089 +163.1 0.023039 +178.4 0.0319 +182.2 0.051395 +204.2 0.007089 + +# SampleName = ALPHA-PICOLINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9) +# InChIKey = IBBMAWULFFBRKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001100000000000010010010000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +51.1 6.721636 +52.1 0.138522 +53.2 0.105541 +68.2 0.085752 +69.4 0.032982 +76.5 0.039578 +78 100 +79.1 0.059367 +79.9 0.277045 +89.2 0.026385 +96.1 5.521108 +105.8 0.112137 +106.1 0.105541 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.48414600000751 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +73.9 0.921659 +92.8 0.197498 +99.3 1.382488 +105.2 0.789993 +121.3 3.291639 +123.1 0.658328 +126.9 0.460829 +128.8 3.686636 +137.8 0.592495 +142.9 0.987492 +148.5 0.329164 +151.2 2.501646 +153.1 0.789993 +156.7 1.250823 +161.4 0.263331 +169 0.526662 +170.3 0.460829 +176.7 0.263331 +185 0.329164 +186.9 1.909151 +189 4.608295 +204.8 0.855826 +217.4 21.132324 +220.5 0.921659 +232.4 16.524029 +234.9 1.843318 +249.4 100 + +# SampleName = Sanguinarine +# InChI = InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 +# InChIKey = INVGWHRKADIJHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.01034809075782 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001001000000010100000001001110010001000100110000001111010000000000011010001110101011011111111111000000000000000000000000000 +56.9 0.359712 +69 1.747174 +73.3 0.359712 +75.1 0.359712 +80.8 1.593011 +90.8 0.154162 +92.8 0.873587 +98.4 0.154162 +102.3 0.462487 +105.4 0.256937 +107.1 0.61665 +109.1 0.256937 +111.5 0.4111 +121.2 2.569373 +130.8 0.4111 +135.3 0.462487 +139.2 1.387461 +150 0.668037 +201.5 0.20555 +204.1 0.308325 +205.3 0.462487 +206.4 0.20555 +207.4 0.719424 +215.1 0.256937 +216.4 1.541624 +217.3 0.4111 +218.4 3.134635 +228.2 0.668037 +230.4 0.20555 +231.2 0.4111 +233.4 0.822199 +244.4 5.909558 +245.3 0.719424 +246.4 16.906475 +247.7 2.261048 +248.2 3.186023 +255.9 0.462487 +257.3 0.462487 +258.2 0.513875 +259.1 1.079137 +260.1 1.079137 +261.2 2.415211 +263.5 0.20555 +272.2 0.822199 +272.7 1.079137 +274.6 45.580678 +275.4 4.984584 +276.7 6.06372 +286.3 0.513875 +287 0.822199 +289.3 5.549846 +290.5 1.027749 +300.9 0.154162 +302 1.233299 +302.6 11.099692 +303.6 2.723535 +304.7 40.49332 +314.3 0.513875 +316.5 2.209661 +317.4 38.129496 +330.5 13.97739 +331.7 0.924974 +332.6 100 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.23900399998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 177 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +70.9 0.075653 +73.1 0.018913 +75.7 0.037826 +80.6 0.037826 +84.1 0.025218 +89.8 0.025218 +96.3 0.037826 +99.8 0.081957 +100.4 0.025218 +105.3 0.113479 +107.4 0.037826 +113.9 0.063044 +114.9 0.813264 +117.2 0.460219 +120.8 0.037826 +124.4 0.050435 +128.1 0.264784 +131 0.069348 +132.2 1.821964 +132.9 0.397176 +134.1 0.031522 +141.9 0.573698 +143.2 0.189131 +144.3 0.044131 +148 0.195436 +148.9 0.031522 +159.3 0.252175 +160.2 100 +177.2 0.094566 + +# SampleName = Dihydrosphingosine +# InChI = InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +# InChIKey = OTKJDMGTUTTYMP-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -305.35548799997514 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011100010000000010001101101110100010001011011000001100000001100111011111110010000000000000000000000000000 +67.8 0.129232 +79.8 0.012923 +85 0.064616 +86 0.484621 +91.9 0.058155 +98.9 0.032308 +104.3 0.045231 +113 0.058155 +117.8 0.032308 +127.2 0.465236 +129.4 0.03877 +141 0.084001 +145.1 0.019385 +154 0.355389 +155.1 0.058155 +158 0.032308 +159.2 0.142156 +167.6 0.032308 +168.4 0.051693 +187.3 0.084001 +192.1 0.03877 +194.3 0.032308 +199.2 0.168002 +207.1 0.019385 +212.9 0.03877 +217.6 0.672008 +226.2 0.084001 +226.5 0.032308 +234.6 0.122771 +241.9 0.058155 +243.3 0.019385 +249.5 0.03877 +253.2 0.03877 +266.4 0.148617 +270.2 0.071078 +284.5 2.520031 +285.7 3.288964 +302.7 100 +519 0.032308 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.48414600000751 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +56.4 0.792393 +63 1.901743 +71.1 0.950872 +74.1 2.852615 +80.9 1.743265 +83 1.10935 +98.8 2.694136 +100.7 1.426307 +105.3 5.071315 +106.4 2.852615 +106.7 1.584786 +108.9 0.475436 +120.6 1.901743 +121.3 6.973059 +129.2 8.082409 +134 21.711569 +135.2 0.316957 +138.2 0.950872 +140.7 0.950872 +143.2 2.852615 +150.1 4.754358 +151.1 12.044374 +174 0.475436 +189.5 3.011094 +189.7 0.475436 +203.5 0.475436 +217.3 3.328051 +232.3 100 +249.4 17.432647 + +# SampleName = Sanguinarine +# InChI = InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 +# InChIKey = INVGWHRKADIJHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.01034809075782 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001001000000010100000001001110010001000100110000001111010000000000011010001110101011011111111111000000000000000000000000000 +71.1 0.035423 +80.9 0.247963 +83.2 0.129885 +84.7 0.070847 +92.7 0.070847 +95.4 0.10627 +96.8 0.188924 +101.3 0.070847 +104.7 0.224348 +107.2 0.129885 +111.4 0.247963 +121 0.673043 +129.4 0.082654 +131 0.070847 +132.3 0.059039 +134.2 0.165309 +139.2 1.133546 +149 0.059039 +149.5 0.118078 +154.9 0.035423 +155.6 0.070847 +157.5 0.10627 +163.8 0.035423 +167.4 0.141693 +185.2 1.605857 +190.2 0.153501 +193.7 0.059039 +203.3 0.200732 +205 0.023616 +209.2 0.165309 +222.3 0.047231 +223.3 0.224348 +225.3 0.141693 +241.3 0.153501 +244.3 0.070847 +246.2 0.259771 +248.3 0.082654 +272.7 0.10627 +274.4 1.298855 +276.6 0.224348 +286.3 0.035423 +288 0.059039 +289.6 0.153501 +302.5 1.180777 +303.7 0.21254 +304.5 4.49876 +314.3 0.118078 +315.9 0.059039 +317.5 2.798441 +330.4 1.2162 +331.7 0.165309 +332.4 100 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.23900399998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 177 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +54.7 0.124766 +67.3 2.703265 +71.9 0.124766 +76.9 0.374298 +79 0.727802 +79.3 0.207943 +80.7 0.228738 +82.2 0.270326 +84.4 0.124766 +86.8 0.166355 +91 1.1021 +91.4 0.14556 +93.1 0.374298 +94.2 0.644625 +95.3 0.166355 +99.8 0.436681 +103 1.081306 +104.1 0.311915 +105 9.087128 +106.7 0.748596 +107.2 0.852568 +115.3 36.743606 +115.9 1.143689 +117.2 26.096902 +118 0.707008 +118.5 0.124766 +119.2 0.14556 +120.4 0.062383 +123.9 0.062383 +128.1 0.33271 +129.9 2.121023 +131 3.867748 +132.1 28.883344 +133.1 7.569141 +134.2 0.582242 +140.2 0.311915 +140.4 0.207943 +141.1 0.33271 +142.3 12.954876 +142.9 6.071948 +143.7 0.831774 +145.3 0.457476 +148.1 0.582242 +149.5 0.166355 +158.2 0.166355 +159.1 6.50863 +160.1 100 +170.3 0.083177 + +# SampleName = 5,6-Dimethylbenzimidazol +# InChI = InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +# InChIKey = LJUQGASMPRMWIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000100000001110010000000000010000101000111100001000111101000000000000000000000000000 +41 2.246544 +44.2 0.288018 +56 8.064516 +64.9 0.864055 +66.2 0.172811 +76.9 25.460829 +78 1.497696 +78.9 5.47235 +80.1 2.64977 +80.4 0.518433 +84.3 35.656682 +91.1 17.33871 +91.9 2.361751 +93 10.9447 +93.8 0.748848 +95.1 1.152074 +101.7 2.18894 +102.9 5.357143 +104.1 11.347926 +104.9 4.435484 +106 3.974654 +113.9 0.172811 +117 1.036866 +118.3 2.073733 +119 1.324885 +120.3 13.133641 +128.6 0.345622 +130.1 0.979263 +131.2 100 +131.9 51.09447 +142.8 0.172811 +145.2 12.039171 +146.2 3.456221 +147.2 29.723502 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -205.45691800009536 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +365.4 100 +382.2 6.122449 +391.7 18.367347 +398.3 65.306122 +507.9 10.204082 +527.5 8.163265 +544.6 55.102041 + +# SampleName = Dihydrosphingosine +# InChI = InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +# InChIKey = OTKJDMGTUTTYMP-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -305.35548799997514 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011100010000000010001101101110100010001011011000001100000001100111011111110010000000000000000000000000000 +41 2.402402 +43.2 11.861862 +44.8 1.051051 +45.9 0.750751 +55.3 29.87988 +56.3 5.855856 +57.1 17.567568 +60.1 100 +64.9 1.051051 +66.9 40.840841 +69.1 24.024024 +70.2 5.255255 +71.2 7.807808 +78.9 7.357357 +81.2 22.222222 +82 0.45045 +83.3 6.906907 +84.2 0.900901 +86.2 3.003003 +90.8 1.651652 +93.3 1.201201 +95 13.363363 +96.9 1.201201 +107.5 1.051051 +109.2 2.402402 +111.7 0.600601 +119.4 0.45045 + +# SampleName = 5'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = XGYIMTFOTBMPFP-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527600001136 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010110011100010010011110010001000010100001001110011100010101010100111010101110001111111111000000000000000000000000000 +12.9 0.046189 +54.4 0.577367 +57.2 2.56351 +71 6.558891 +72.1 0.496536 +73.3 0.404157 +78 0.115473 +79.2 0.715935 +80.7 0.138568 +82.9 0.080831 +84.9 0.057737 +87.3 0.138568 +90.8 0.277136 +95.3 0.080831 +99.1 0.092379 +100.2 0.831409 +101.1 3.187067 +104.9 1.039261 +106.8 0.150115 +109.5 0.150115 +110.4 0.115473 +111.2 0.542725 +113.4 0.854503 +114.2 3.30254 +117.1 0.531178 +117.5 0.069284 +119.7 0.034642 +122.2 0.612009 +123.2 25.17321 +124.8 0.046189 +129.1 0.254042 +131 7.863741 +131.9 0.138568 +134.9 0.277136 +136.1 100 +140.9 0.092379 +144.2 0.092379 +145.4 0.034642 +147.9 0.069284 +149.4 0.057737 +163.6 0.046189 +170.9 0.069284 +173.8 0.057737 +175.1 0.265589 +177.3 0.080831 +178.5 0.057737 +184.2 0.103926 +189.2 0.115473 +192.1 0.773672 +199.4 0.334873 +203.1 0.103926 +217.6 0.900693 +220.4 0.196305 +234.5 0.069284 +235.4 3.325635 +252.3 4.330254 + +# SampleName = 5,6-Dimethylbenzimidazol +# InChI = InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +# InChIKey = LJUQGASMPRMWIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000100000001110010000000000010000101000111100001000111101000000000000000000000000000 +61.4 0.101349 +72.1 0.031184 +72.7 0.023388 +76.6 0.046776 +83.2 0.163717 +84.1 22.109613 +87.8 0.031184 +91.2 0.023388 +92.8 0.124737 +101.7 0.194901 +102.4 0.046776 +105.7 0.085757 +112.5 0.093553 +119.1 0.046776 +120.1 0.413191 +130.1 14.430498 +131.2 0.382007 +132.1 1.286349 +145.2 0.33523 +146.5 0.608092 +147.2 100 + +# SampleName = Sanguinarine +# InChI = InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 +# InChIKey = INVGWHRKADIJHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.01034809075782 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001001000000010100000001001110010001000100110000001111010000000000011010001110101011011111111111000000000000000000000000000 +55.1 0.988701 +67.2 0.847458 +69 4.943503 +79.2 1.694915 +81 1.836158 +90.9 0.847458 +94.9 1.553672 +97.1 2.542373 +102.1 0.847458 +106.7 0.706215 +121.3 1.271186 +176.5 0.706215 +178 0.847458 +189.1 5.367232 +189.8 0.988701 +191.2 1.271186 +201.3 1.129944 +202.2 0.847458 +203.2 4.661017 +204.4 1.553672 +205.1 3.531073 +207.3 0.564972 +214.5 1.129944 +215.2 7.909605 +216.1 25.423729 +217.2 8.474576 +218.3 41.101695 +219.4 2.259887 +226.3 0.706215 +228.3 2.40113 +229.4 1.412429 +230 0.847458 +231.1 7.344633 +233.2 10.310734 +244.4 26.412429 +245.3 5.225989 +246.3 59.745763 +247.5 13.983051 +248.3 6.497175 +257 1.271186 +258.3 3.107345 +259.7 9.745763 +260.1 8.333333 +261.5 12.429379 +272.1 6.497175 +273.5 5.932203 +274.3 100 +275.5 19.350282 +276.6 8.898305 +285.9 2.966102 +287.4 10.028249 +288.2 4.519774 +289.2 11.723164 +302.5 11.158192 +303.3 3.813559 +304.4 20.621469 +315.8 3.813559 +316.1 12.853107 +317.4 51.836158 +330.6 9.745763 +332.6 16.525424 + +# SampleName = (2R,3S)-2,3-Dimethylmalate +# InChI = InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1 +# InChIKey = WTIIULQJLZEHGZ-AWFVSMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.09942000000024 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000010000000000000000000000100000000001001000010000100110000010010010100101100010000000000000000000000000000 +40.6 6 +43.2 84 +54.9 12 +55.5 16 +57.4 28 +59 12 +61.2 100 +69 8 +70.9 88 +84.8 28 +90.6 16 + +# SampleName = 5'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = XGYIMTFOTBMPFP-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527600001136 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010110011100010010011110010001000010100001001110011100010101010100111010101110001111111111000000000000000000000000000 +41.3 0.833333 +43 3.888889 +44.9 1.851852 +55.3 2.314815 +57.2 6.574074 +66.8 0.740741 +68.7 0.555556 +70.9 1.666667 +72.1 12.87037 +73.1 6.203704 +77 9.351852 +79.2 28.703704 +81.3 1.018519 +82.5 0.555556 +87.3 0.37037 +91 1.666667 +91.9 1.296296 +94.2 8.425926 +95.5 0.833333 +105 6.388889 +108.8 2.222222 +114.5 0.185185 +119.3 31.203704 +123.3 1.759259 +131.3 0.277778 +136.2 100 +137.1 1.296296 + +# SampleName = Sulindac +# InChI = InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- +# InChIKey = MLKXDPUZXIRXEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -95.51962400001912 +# MSLevel = MS2 +# IonizedPrecursorMass = 357 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000011000000011100100100000100100001000001100001001001011011010000100010000001111000001010100100001110111000110101101111000000000000000000000000000 +69.1 2.564103 +141.1 2.991453 +143.2 1.495726 +161.8 1.068376 +165 2.991453 +187.9 0.641026 +201.2 5.555556 +210.2 13.034188 +212.8 0.641026 +233.4 2.350427 +266.9 0.854701 +297.2 2.350427 +340.1 10.042735 +342.1 2.564103 +357.6 100 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.83208799998692 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +41.3 9.090909 +41.9 0.924499 +43.1 100 +53.1 11.710324 +54.2 2.927581 +55.1 4.468413 +56.1 1.078582 +60.2 0.770416 +62.8 3.85208 +63.9 9.090909 +65.1 43.451464 +66.2 28.197227 +67 18.027735 +68.2 7.087827 +70 2.927581 +70.9 7.087827 +76 6.933744 +77.2 27.42681 +78.1 46.687211 +79.3 16.33282 +80 26.194145 +81 10.631741 +82.3 3.081664 +83 1.232666 +89.2 6.625578 +90 18.952234 +91 82.126348 +91.9 76.579353 +93.1 21.725732 +94.3 10.169492 +95.2 3.081664 +95.9 9.399076 +98.3 2.465331 +102.1 6.163328 +103.2 33.744222 +104.1 23.112481 +105.1 27.88906 +106.2 16.33282 +107.1 7.087827 +108 2.927581 +109.2 5.084746 +110.3 2.003082 +114.7 0.770416 +116.2 3.389831 +117 23.420647 +118.2 25.269646 +119 58.859784 +120.1 27.580894 +120.9 4.776579 +122.3 4.930663 +123.9 1.232666 +126.1 1.848998 +129.1 12.326656 +130.2 8.320493 +131.1 16.640986 +131.9 5.392912 +133.2 6.471495 +134.3 1.386749 +134.8 2.311248 +136 4.006163 +140 1.232666 +141.9 0.46225 +145.1 2.157165 +147.2 13.559322 +148.3 48.53621 +149.3 6.471495 +160 3.389831 +164.2 4.006163 +176.3 2.927581 +177.5 4.160247 +178 7.241911 +194.5 2.465331 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -234.76928799993857 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +73.1 1.571947 +80 3.869407 +81.8 0.604595 +83.1 0.362757 +84.4 1.330109 +84.9 0.604595 +95.9 1.934704 +97 1.451028 +97.9 2.781137 +101.7 4.232164 +110.1 0.967352 +113.9 18.500605 +143.3 6.650544 +144.8 5.199516 +161 23.095526 +163.3 100 +169.4 0.362757 +173.2 1.813785 +187.2 2.660218 +205.4 2.781137 +209.1 1.571947 +229.5 0.483676 +239.5 0.967352 +240.9 0.725514 +241.6 0.483676 +259.6 4.111245 +261.9 1.20919 +288.8 0.725514 +291 0.483676 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.95289600007482 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +95 0.613027 +101.1 0.996169 +115.7 0.229885 +120.9 0.229885 +131.9 0.45977 +157 0.536398 +171.3 0.383142 +185.4 0.91954 +198 0.45977 +200.9 0.383142 +217.5 4.061303 +223.2 1.072797 +223.7 0.383142 +225.1 0.766284 +227.9 0.229885 +232.6 0.613027 +233.1 1.762452 +234.2 1.532567 +241.5 2.068966 +244 0.306513 +255.6 0.306513 +259.5 1.992337 +264.1 0.229885 +272.3 1.226054 +278.8 0.153257 +296.5 0.91954 +300.5 0.996169 +315.5 71.417625 +332.5 100 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399999379 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +42.2 24.414062 +46 36.914062 +60.2 100 +70.1 4.296875 +71.7 5.664062 +74 2.734375 +78 0.78125 +87.8 2.148438 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.59870800002227 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 110 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +43.9 1.11718 +59.1 0.148957 +79.3 0.099305 +83.9 0.347567 +90.9 2.284012 +95.3 0.099305 +99 0.173784 +100.8 0.099305 +102.3 0.372393 +103.1 0.273088 +107.3 3.723932 +109.2 0.71996 +109.8 0.074479 +118 0.223436 +119.3 4.890765 +120 13.232373 +121 0.074479 +123.9 0.322741 +129.8 0.670308 +130.9 0.695134 +131.7 0.297915 +135.1 8.515392 +137.1 0.446872 +146.1 0.645482 +146.9 1.713009 +148.4 0.397219 +149 36.097319 +150.4 0.099305 +159.1 1.464747 +160.1 1.191658 +161 0.844091 +162.1 1.539225 +163.3 2.408143 +165.2 14.126117 +166.4 2.482622 +173.3 0.571003 +174.1 0.446872 +175.2 5.834161 +176.3 2.03575 +177.3 4.369414 +178.2 2.184707 +179.1 0.595829 +181 0.273088 +187.2 1.290963 +188.2 75.422046 +189.3 100 +190.3 3.723932 +192.4 0.819265 +193 0.273088 +195.4 3.87289 +195.9 0.173784 +199.9 0.148957 +201.4 0.620655 +202 0.297915 +202.7 0.148957 +204.3 1.688183 +205.3 0.546177 +206.2 15.292949 +207.1 3.028798 +209.1 1.017875 +211.1 0.173784 +217.5 2.03575 +219.6 0.546177 +223 0.645482 +223.4 1.737835 +225.2 1.886792 +233 0.595829 +235.1 6.504469 +237.3 3.699106 +238.1 0.223436 +239.2 0.248262 +245.4 0.993049 +247.5 12.189672 +249.3 0.595829 +250.6 0.148957 +251.5 0.446872 +253.3 1.439921 +260.6 0.099305 +262.7 0.173784 +263.1 2.681231 +265.5 5.287984 +266.4 0.372393 +267.5 3.67428 +267.9 0.099305 +275.4 16.360477 +276.1 0.223436 +277.4 0.322741 +277.9 0.521351 +278.5 1.564052 +279.4 0.19861 +280 0.099305 +281.5 0.71996 +283.5 0.546177 +289.2 0.347567 +290.6 0.099305 +291.6 0.297915 +292.6 0.446872 +293.2 4.170804 +295.7 1.986097 +305.7 1.83714 +306.6 0.868918 +307.6 0.273088 +311.4 0.968222 +320.4 2.929494 +321.4 1.911619 +323.5 1.83714 +332.8 0.19861 +334.6 2.159881 +336.4 4.0715 +354.7 18.495531 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399999379 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +28.4 7.228916 +30.1 2.409639 +42.1 95.180723 +44 4.819277 +45.4 7.228916 +45.9 59.036145 +60.2 100 +69.8 6.024096 +71.8 15.662651 +91.4 7.228916 + +# SampleName = 4-Pyridoxate +# InChI = InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) +# InChIKey = HXACOUQIXZGNBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799999578 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000010100010110000000000100110000000101001100010000011110011010001011111101111111000000000000000000000000000 +39.1 2.230686 +40.9 1.414581 +43.8 0.326442 +45 0.652884 +51 2.339499 +52 0.326442 +53.2 6.474429 +54 0.598477 +55.2 1.577802 +56 0.435256 +57 0.380849 +58 0.489663 +63.1 8.977149 +65.2 100 +66.1 2.557127 +67 18.879217 +68 3.318825 +69.2 1.033732 +75.2 6.09358 +77.1 14.363439 +77.9 2.611534 +79.3 10.065288 +80 11.806311 +81 2.230686 +82.1 6.909684 +84.2 1.468988 +90.9 2.067465 +92.1 23.558215 +93 2.720348 +94.1 3.482046 +95.4 3.917301 +96.1 6.474429 +102.1 2.067465 +103.1 0.707291 +104 3.264418 +105 1.360174 +106.2 0.598477 +107 0.489663 +108 2.665941 +108.9 5.114255 +110.2 6.09358 +120.4 8.487486 +122.2 6.63765 +130.2 0.816104 +136.2 0.870511 +138.3 0.979325 +146.3 0.217628 +148 15.23395 +166.6 0.163221 + +# SampleName = Purine riboside +# InChI = InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 +# InChIKey = MRWXACSTFXYYMV-FDDDBJFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.13086399998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110100001001110011100011100011110111010101011011111011111000000000000000000000000000 +43.1 0.028542 +45 0.019979 +55.1 0.248316 +57.2 0.562279 +59.1 0.082772 +61 0.134148 +63 0.014271 +69.1 0.385318 +71.1 0.228337 +72.1 0.039959 +73 0.510903 +74.9 0.03425 +79.3 0.16269 +80 0.077064 +81.3 0.028542 +85.3 0.656468 +86.8 0.154127 +94.1 0.151273 +95 0.031396 +97.1 0.231191 +98.8 0.03425 +101.1 0.045667 +103 0.119877 +104.9 0.048522 +105.8 0.014271 +113.6 0.008563 +115.1 0.248316 +119.4 0.014271 +120.3 0.097043 +121 100 +123.2 0.282567 +124.2 0.199794 +133.3 0.16269 +146.8 0.008563 +149.2 0.025688 +150.3 0.019979 +179.2 0.014271 +193.4 0.005708 +203.6 0.008563 +236.6 0.028542 + +# SampleName = Pyrazinamide +# InChI = InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) +# InChIKey = IPEHBUMCGVEMRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.53777999999909 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001110000000000010010110000000000010000001011100001000010000010100101000001100001100011111000000000000000000000000000 +44.7 15.384615 +51.4 23.076923 +315.1 100 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -234.76928799993857 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +80.1 1.240458 +96 0.667939 +98.3 1.335878 +102.3 1.049618 +108 0.858779 +110.5 0.381679 +114.3 7.729008 +125.9 0.477099 +131.8 0.28626 +143.1 6.39313 +145.2 1.717557 +161.1 34.541985 +163.3 100 +165.1 0.763359 +180.7 0.19084 +182.4 0.477099 +187.2 1.431298 +203 1.526718 +205.2 2.958015 +239.4 4.007634 +252.9 0.28626 +258.8 0.381679 +259.4 2.099237 +275.1 1.431298 +277.6 1.717557 +288.4 0.858779 +289.3 2.290076 +289.5 0.667939 +290.9 0.572519 +293.7 2.290076 +295.4 18.129771 +301.1 0.477099 +308.7 0.763359 +323.7 4.389313 +455.3 5.820611 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399999379 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +42 1.70697 +42.8 0.56899 +44.4 1.635846 +46.2 41.109531 +60.1 100 +70.2 15.078236 +71.1 2.987198 +71.8 5.192034 +74 7.752489 +88.1 14.082504 +89.2 3.058321 +106.1 6.970128 +142.3 0.497866 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399999379 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +36 0.334185 +40.7 0.117948 +46.2 24.651071 +50 0.786318 +51.8 0.314527 +55.3 0.629054 +56 0.412817 +60.1 20.463928 +70.2 0.805976 +70.9 0.609397 +71.8 0.19658 +74.1 5.229015 +88.2 8.983684 +88.9 9.612738 +106 100 +123.5 0.19658 +188.3 0.176922 + +# SampleName = Castanospermine +# InChI = InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 +# InChIKey = JDVVGAQPNNXQDW-TVNFTVLESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.38395999999284 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000010110011100011110110011000001100000100110001111011000011110010011101011011111010111000000000000000000000000000 +43 14.754098 +44.8 1.639344 +50.1 17.213115 +55 7.377049 +57 11.47541 +58 4.918033 +67.3 35.245902 +68.1 11.47541 +69.1 51.639344 +69.7 16.393443 +70.9 28.688525 +72 59.016393 +79.7 11.47541 +81 25.409836 +83 14.754098 +84 9.016393 +85.3 18.852459 +86 81.967213 +89.7 4.918033 +91 7.377049 +93.1 9.016393 +95.1 45.901639 +96.8 9.016393 +97.9 59.016393 +99.3 9.836066 +99.9 22.131148 +101 9.836066 +104.3 15.57377 +105.9 5.737705 +106.1 7.377049 +107.9 26.229508 +109.2 31.967213 +110.1 21.311475 +112.1 92.622951 +113.1 9.836066 +115.3 4.918033 +118.5 9.836066 +120.5 3.278689 +122.9 4.098361 +125.8 9.016393 +136 68.852459 +141.1 18.032787 +154.3 73.770492 +157.8 4.918033 +172.4 100 +190 29.508197 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -148.5375639999802 +# MSLevel = MS2 +# IonizedPrecursorMass = 315 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +42 0.106067 +44.1 0.346486 +55.1 1.202093 +56.4 1.499081 +57.3 0.93339 +58.3 1.018244 +59.1 0.106067 +60 0.551549 +61.2 2.807241 +62.2 0.070711 +64.9 0.091925 +67.1 0.502051 +68 1.576863 +69 1.30816 +70.1 0.367699 +71.1 3.23858 +72.2 0.537406 +73 0.254561 +73.9 0.120209 +75 0.070711 +76.8 0.106067 +77.2 0.176778 +79.1 0.523264 +79.9 0.728327 +81 33.580823 +82.2 1.810211 +83.2 5.593268 +84.2 6.979211 +85 1.251591 +86.2 0.975817 +87 0.360628 +88.2 2.55268 +89 0.502051 +90.1 0.318201 +91 0.989959 +92.1 0.106067 +93 0.417197 +94 2.61632 +95.2 5.621553 +96.1 0.919248 +97.1 29.981615 +98.1 21.404328 +99 0.671758 +99.9 0.190921 +100.9 2.269835 +102.1 100 +103.2 0.162636 +104.1 0.37477 +105.2 0.445482 +106.1 1.053599 +107.1 11.094612 +108.2 2.729458 +109.3 1.958705 +110.1 7.523688 +111.3 0.459624 +112.3 0.148494 +113.3 0.445482 +114.3 0.565691 +115.1 1.046528 +117.1 2.326404 +117.9 2.503182 +119 0.565691 +120.3 1.187951 +121.3 4.674021 +122.3 0.93339 +123.4 0.93339 +124.2 3.634564 +125 38.219488 +125.9 0.410126 +127.2 0.353557 +128.3 0.098996 +129 2.418328 +130.1 20.73257 +130.9 0.502051 +131.9 2.199123 +133.1 1.99406 +134.1 1.096026 +135.1 7.764107 +135.8 0.615189 +137.2 0.855607 +138.3 0.494979 +138.9 0.473766 +140.1 0.24749 +140.5 0.077782 +142 0.226276 +144.3 0.148494 +145.1 0.339415 +146.3 0.502051 +147.2 1.541508 +148.3 8.124735 +149.1 2.255692 +150.2 0.827323 +151.3 0.721256 +152.2 0.332343 +153.3 0.424268 +154.2 0.197992 +159 0.608118 +159.9 0.431339 +161.1 0.176778 +162.3 0.169707 +163.2 3.097157 +164.1 0.784896 +165.4 2.291048 +166 0.091925 +167.1 1.506152 +170.3 0.12728 +174 0.084854 +175.4 0.06364 +176.2 0.756612 +177.3 3.252722 +178.3 2.276906 +179.2 0.162636 +180.1 0.056569 +181.1 0.834394 +189.5 0.120209 +191.4 1.166737 +192.3 1.732428 +194.5 0.339415 +205.3 0.077782 +207.3 0.106067 +209 0.155565 +223.5 0.219205 +223.7 0.049498 + +# SampleName = Palmatine +# InChI = InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 +# InChIKey = QUCQEUCGKKTEBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.6106040907539 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000001000000000000100000001000110110001000001110000100110011100000000011011011111111011011111111111000000000000000000000000000 +73.7 0.205761 +148.9 0.411523 +231.2 0.360082 +233.6 0.565844 +235.2 1.646091 +246.5 0.514403 +247.3 2.932099 +249.5 0.977366 +250.4 2.623457 +259.3 0.874486 +262.2 0.668724 +263.1 2.057613 +264.5 11.111111 +274 0.257202 +275.5 9.3107 +276.3 4.063786 +277.5 0.823045 +278.5 13.220165 +279.6 5.709877 +290.2 1.080247 +291.3 13.168724 +292.4 67.283951 +293.4 9.722222 +294.5 78.08642 +304.7 15.432099 +305.6 3.034979 +306.7 2.057613 +307.5 4.115226 +308.6 56.27572 +318.4 1.800412 +319.6 1.49177 +320.5 100 +321.5 14.09465 +322.5 22.376543 +334.5 18.261317 +336 4.578189 +336.5 88.888889 +337.6 1.183128 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.17360799997505 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +50.1 1.300839 +64 0.032007 +68.3 0.020576 +72.1 5.324524 +73.7 0.018289 +75.2 1.819803 +77.9 2.078142 +82.2 0.196612 +83.4 0.050296 +84.1 0.061727 +86.1 0.016003 +87.1 0.02972 +88 0.011431 +93 0.036579 +96.3 0.025148 +97.3 0.020576 +99.2 0.009145 +101 0.016003 +101.9 0.057155 +103.1 0.130313 +104.1 0.041151 +109 0.016003 +110 0.027434 +111.1 0.372648 +112.2 2.249606 +114.2 0.477813 +116.1 0.011431 +124.7 0.246908 +128.1 0.034293 +129 8.179968 +145.1 0.068586 +146.3 100 +205 0.016003 +248.5 0.013717 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -234.76928799993857 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +55 1.666667 +68 7.083333 +72.8 4.583333 +79.8 16.25 +81.2 1.666667 +83.4 3.333333 +84.3 10 +85.3 8.75 +95.9 7.916667 +97.9 10 +102 29.583333 +108 9.583333 +109.1 4.583333 +114 41.25 +126.3 3.75 +132.1 3.333333 +143.3 4.583333 +144.9 10 +146.1 5.416667 +161.1 18.333333 +163.2 100 +170.5 1.666667 +187.2 4.166667 +241.5 1.666667 +259.7 2.083333 +276.9 1.25 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399999379 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +42 100 +42.9 40.909091 +52.8 27.272727 +59.8 36.363636 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.17360799997505 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +44.1 0.076687 +55.1 0.098598 +57.1 0.043821 +58.3 2.371823 +61 0.09312 +69.2 0.246494 +71.2 0.246494 +72.1 100 +73 0.043821 +75.2 6.595092 +78.1 0.038344 +82.2 0.049299 +83.2 0.62993 +84.1 4.995618 +86 0.115031 +87.2 0.043821 +88.2 0.016433 +89 0.060254 +93 0.098598 +97.1 0.054777 +98.2 0.021911 +101.1 0.060254 +102 0.224584 +103 0.065732 +103.8 0.038344 +111.1 0.421779 +112.1 30.066827 +114.2 0.427257 +129.2 10.686897 +135.3 0.087642 +146.4 5.724145 + +# SampleName = Cystathionine +# InChI = InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +# InChIKey = ILRYLPWNYFXEMH-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -74.70392799996262 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +60.9 0.292398 +87.4 0.182749 +88.4 0.402047 +90 0.219298 +90.8 0.182749 +99 0.402047 +101.2 0.109649 +104.6 0.365497 +110.8 0.219298 +116.9 0.438596 +118.1 0.840643 +119.4 1.461988 +134 3.983918 +138.8 0.877193 +143.5 0.182749 +149.2 3.216374 +158.9 0.182749 +160.8 0.292398 +163.1 1.790936 +167.3 0.621345 +170.8 0.109649 +177.3 58.040936 +181.3 0.292398 +187 0.328947 +187.6 0.182749 +191.3 1.133041 +195.1 0.584795 +205.1 2.997076 +206.2 4.312865 +223.3 100 +225.1 0.365497 +227.5 0.182749 +241.2 0.438596 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399996537 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +56.4 1 +57.8 0.4 +76 8.6 +79.6 4.6 +80.9 18.6 +83.9 7 +85.2 1.8 +87.2 2.2 +93.7 18.4 +95.3 3 +97.6 2.8 +102.6 7 +111.9 2.8 +113 100 +130 75.4 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.59870800002227 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +58.1 0.046529 +91.4 0.130281 +102 0.139587 +102.9 0.130281 +107.1 0.204727 +119 0.474595 +120.2 1.842546 +130 0.167504 +131.7 0.055835 +135 0.986414 +136 0.055835 +137.3 0.037223 +146 0.120975 +146.8 0.120975 +149.3 13.837707 +158.9 0.111669 +160.8 0.130281 +162.1 2.65215 +163.2 0.344314 +165.3 4.345803 +166.3 2.680067 +174 0.046529 +175.1 1.554067 +176.3 0.260562 +177.1 1.088777 +178.3 1.30281 +182.1 0.093058 +187.2 0.232645 +188.2 18.611576 +189.2 22.42695 +190.1 1.693653 +192.4 0.670017 +195.3 0.372232 +197 0.046529 +198 0.065141 +201.6 0.074446 +204.1 0.856133 +205.6 0.037223 +206.5 5.453192 +207.1 0.251256 +208.2 1.265587 +217 0.055835 +218.5 0.139587 +223.2 0.288479 +225.1 0.88405 +225.7 0.065141 +235.4 0.604876 +237.3 0.204727 +239.2 0.102364 +240.1 0.027917 +245.4 0.120975 +247.5 2.112414 +249.3 0.139587 +253.2 0.88405 +263.3 0.214033 +265.2 1.47962 +267.2 0.828215 +269.4 0.17681 +275.4 4.736646 +278.1 0.148893 +278.5 0.223339 +279.1 0.055835 +281.6 0.102364 +283.3 0.446678 +291.4 0.102364 +292.5 0.055835 +293.2 1.30281 +295.3 1.042248 +297.1 0.027917 +303.7 0.055835 +305.7 1.209752 +306.5 0.325703 +307.4 0.269868 +311.6 0.390843 +320 0.186116 +321.5 0.446678 +323.4 1.619207 +324.6 0.111669 +325.8 0.102364 +326.4 0.111669 +334.6 0.335008 +336 0.186116 +336.5 4.289968 +352.3 0.055835 +354.6 100 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -223.02283199996964 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +63.1 0.0845 +68.9 0.015844 +72 0.026406 +72.8 0.0845 +74.1 0.029047 +76.6 0.047531 +83.1 1.029839 +84.4 0.036969 +87.2 0.340639 +98.8 0.013203 +101.2 0.029047 +106.8 0.013203 +109.3 0.073937 +112 0.744653 +113 0.036969 +113.9 0.039609 +114.5 0.007922 +120.8 0.319514 +126.2 0.050172 +127.3 0.031687 +128.4 0.015844 +129.2 6.202799 +139 0.058093 +139.4 0.010562 +142.8 0.132031 +144.8 0.250858 +153 0.010562 +168 0.026406 +170.8 0.158437 +185.1 0.0845 +186 0.364405 +203.4 100 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.17360799997505 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +30.1 0.768432 +41 0.3946 +41.9 0.436137 +42.9 0.332295 +44.1 0.685358 +55.3 3.302181 +55.7 0.166147 +58.2 7.68432 +66.9 0.145379 +68.4 0.103842 +68.9 0.560748 +69.9 1.349948 +72 100 +73.9 0.124611 +77.2 0.186916 +83 0.103842 +84.2 38.525441 +97.9 0.166147 +110.2 0.062305 +112.3 2.263759 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.17360799997505 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +30.2 2.790179 +41.3 3.125 +42 3.125 +43.8 2.678571 +44.4 0.558036 +55.2 9.375 +55.5 1.227679 +56.5 1.116071 +58.1 10.15625 +66.4 0.78125 +68.9 1.116071 +70.2 2.790179 +72 100 +81.2 0.334821 +84.1 36.941964 + +# SampleName = PYRAZOLE +# InChI = InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) +# InChIKey = WTKZEGDFNFYCGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.724127999998586 +# MSLevel = MS2 +# IonizedPrecursorMass = 69 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000000000000000000000001110100000000000010000101000101100001000011001000000000000000000000000000 +51.2 0.016864 +69.1 100 + +# SampleName = Phosphoarginine +# InChI = InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1 +# InChIKey = CCTIOCVIZPCTGO-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.28220999994574 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000011000000000000001000000011000101000001100110100101010100001100001110011101000110000101110100011100101111111010010000000000000000000000000000 +57.2 0.400534 +60.2 1.134846 +70.2 100 +71.3 0.600801 +72.2 0.46729 +73.7 0.333778 +81.2 0.267023 +82.1 0.200267 +84.3 0.600801 +85.4 0.667557 +95.2 8.277704 +97.1 1.468625 +98.3 0.667557 +112.3 13.150868 +116.2 10.747664 +117.5 0.267023 +122.7 0.400534 +123.3 7.076101 +124.2 1.134846 +129.8 1.468625 +141.5 0.267023 +155.6 0.333778 +157.9 0.734312 +175 1.935915 + +# SampleName = Phosphorylcholine +# InChI = InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 +# InChIKey = YHHSONZFOIEMCP-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.59701009071318 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000011000000000000100001100000000000000000001000010000000000110001101010000101000100101100110100010101000111000001111000011110001011111110010000000000000000000000000000 +45 0.070225 +58.2 0.08427 +60 2.148876 +62.1 0.05618 +69.3 0.08427 +71 0.379213 +73.1 0.575843 +75.9 0.266854 +78 0.11236 +81.3 0.098315 +84.3 0.126404 +86.2 63.286517 +88.9 0.280899 +92.9 0.05618 +94.9 0.05618 +96.9 0.196629 +98.9 1.488764 +102 2.794944 +104 1.629213 +105.2 0.379213 +107.1 0.140449 +109.1 0.098315 +110.8 0.154494 +116.9 0.238764 +123.2 1.109551 +125 39.283708 +135.1 0.800562 +139 0.070225 +143.3 0.070225 +149.4 0.955056 +151.9 0.126404 +166.3 2.134831 +167.4 3.258427 +183.1 0.140449 +184.2 100 + +# SampleName = Sarcosine +# InChI = InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +# InChIKey = FSYKKLYZXJSNPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000100100000011001000011000001100000000100101111111110010000000000000000000000000000 +35.7 1.694915 +41.9 3.389831 +44.2 100 +60.3 1.271186 +373.5 0.847458 + +# SampleName = Phosphorylcholine +# InChI = InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 +# InChIKey = YHHSONZFOIEMCP-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.59701009071318 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000100001100000000000000000001000010000000000110001101010000101000100101100110100010101000111000001111000011110001011111110010000000000000000000000000000 +44.9 26.280624 +56.2 14.699332 +58.2 17.371938 +59 4.899777 +60.2 11.581292 +70.2 4.788419 +71 78.953229 +73 0.668151 +77.3 1.447661 +80.9 41.648107 +83.9 1.224944 +86.3 23.051225 +90.6 0.668151 +99 100 +125.2 3.229399 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -223.02283199996964 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +29.8 0.044558 +41.9 0.111396 +43.1 0.077977 +44.1 0.189373 +55.2 0.490141 +56.3 0.222792 +58.1 9.468642 +62.8 0.100256 +66.6 0.111396 +68.8 0.122535 +70.1 3.397572 +72.1 6.850841 +76.7 0.033419 +83.3 0.066837 +84.2 100 +87 0.345327 +98.2 0.679514 +110.3 0.278489 +112.3 44.112733 +129.4 0.52356 +142.4 0.066837 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -223.02283199996964 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +38.5 0.050758 +44 0.06526 +58.3 5.017765 +63.2 0.282793 +68.9 0.079762 +69.9 0.775868 +72.1 5.858893 +73 0.094264 +76.9 0.26104 +80.9 0.043507 +81.4 0.021753 +84.2 36.110507 +87.3 0.565586 +95.2 0.029004 +98.2 0.369806 +104.8 0.029004 +110 0.050758 +112.2 100 +115.4 0.079762 +116.5 0.036256 +120.6 0.014502 +127.3 0.123269 +128.9 9.063882 +132.9 0.021753 +158.3 0.058009 +175.1 0.087013 +185.1 0.021753 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -223.02283199996964 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +41 0.403818 +44.2 0.256975 +55.1 2.165932 +56.3 0.75257 +58.3 8.094714 +66.8 0.165198 +67.9 0.128488 +69.9 2.973568 +72 4.919236 +81.4 0.110132 +82.1 0.312041 +84.2 100 +87.4 0.146843 +97.4 0.128488 +98.2 0.422173 +112.2 7.709251 +143.3 0.036711 + +# SampleName = Sarcosine +# InChI = InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +# InChIKey = FSYKKLYZXJSNPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000100100000011001000011000001100000000100101111111110010000000000000000000000000000 +44.4 100 +59.7 14.705882 +85 7.352941 +177.3 2.941176 +220.4 4.411765 +388.6 4.411765 + +# SampleName = SUBERIC ACID +# InChI = InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +# InChIKey = TYFQFVWCELRYAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.4849279999953 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +45.9 28.125 +55.2 56.25 +57.3 53.125 +66.9 15.625 +70.4 28.125 +82.9 100 +86 21.875 +87.8 71.875 +101.8 15.625 +104.8 34.375 +123.1 12.5 + +# SampleName = Sulfanilamide +# InChI = InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) +# InChIKey = FDDDEECHVMSUSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -37.92449599998804 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000110101100000101000101100001011011111000000000000000000000000000 +54.8 0.735294 +68.9 4.044118 +69.3 2.573529 +72.8 1.470588 +81 10.661765 +86.6 4.044118 +95.8 0.735294 +99.9 8.455882 +100.7 1.838235 +105.1 14.705882 +108.3 2.205882 +110.9 2.205882 +113.1 1.470588 +114.9 4.411765 +119.3 1.838235 +123.2 98.161765 +131.7 4.411765 +136.8 2.941176 +138.1 7.352941 +141.3 12.132353 +146 4.411765 +155.3 4.779412 +156.1 100 +173.3 37.132353 + +# SampleName = Sarcosine +# InChI = InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +# InChIKey = FSYKKLYZXJSNPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000100100000011001000011000001100000000100101111111110010000000000000000000000000000 +36.6 4.197272 +44.1 100 +54.5 0.629591 +72.2 2.203568 +73.3 1.888772 +90.2 15.529906 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +40.7 0.055757 +44.7 0.223028 +50.1 0.223028 +55.3 0.306663 +60.9 0.167271 +69.2 1.393922 +78.2 0.167271 +86.8 0.557569 +93.1 0.36242 +93.6 0.278784 +103.7 0.446055 +105 0.36242 +105.9 7.582938 +107 100 +120.1 0.195149 +122.2 39.698913 + +# SampleName = Purine riboside +# InChI = InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 +# InChIKey = MRWXACSTFXYYMV-FDDDBJFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.13086399998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110100001001110011100011100011110111010101011011111011111000000000000000000000000000 +43.2 0.197926 +44.1 0.028275 +44.9 0.136664 +55.2 0.721018 +57.3 1.39491 +58.9 0.174364 +61.1 0.367578 +67.2 0.146089 +69 0.933082 +71 0.659755 +71.8 0.047125 +72.9 0.744581 +77.9 0.042413 +79.2 0.301602 +80.1 0.188501 +80.9 0.023563 +85 0.900094 +87 0.05655 +91 0.023563 +91.2 0.014138 +93 0.023563 +94.2 1.932139 +96.8 0.249764 +98.4 0.028275 +102.4 0.051838 +104.4 0.047125 +106 0.023563 +107.2 0.032988 +114.8 0.065975 +119.1 0.032988 +120.3 0.113101 +121 100 +123 0.051838 +178.9 0.009425 + +# SampleName = Sulfanilamide +# InChI = InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) +# InChIKey = FDDDEECHVMSUSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -37.92449599998804 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000110101100000101000101100001011011111000000000000000000000000000 +57.9 8.433735 +69.1 15.662651 +71.2 12.048193 +72 39.759036 +80.9 16.86747 +81.3 6.024096 +82.3 16.86747 +84.9 14.457831 +88.9 3.614458 +91.9 40.963855 +93.5 12.048193 +96 14.457831 +96.5 3.614458 +100.2 100 +104.8 13.253012 +107.9 21.686747 +109.8 13.253012 +111.9 21.686747 +114.1 13.253012 +114.8 4.819277 +120.2 6.024096 +122.8 12.048193 +128.9 30.120482 +138.2 12.048193 +146.3 22.891566 +155.9 18.072289 +173.3 20.481928 +187.9 3.614458 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.12522399998488 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +51.3 0.437845 +55.4 0.05711 +66.8 0.171331 +68.9 0.513992 +70 0.571102 +77 100 +77.9 0.666286 +90.8 0.266514 +95.1 6.034647 +96.2 0.171331 +101.2 1.770417 +102.1 5.825243 +102.9 46.849419 +105 0.133257 +119.4 0.152294 +126.6 0.05711 +128 7.957358 +130.2 48.334285 +146.1 0.323625 + +# SampleName = D-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 +# InChIKey = ODHCTXKNWHHXJC-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399999379 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +61.7 37.037037 +67.2 85.185185 +68.7 33.333333 +76.6 37.037037 +83.8 100 +129.8 25.925926 + +# SampleName = 2-Deoxystreptamine +# InChI = InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6- +# InChIKey = DTFAJAKTSMLKAT-JDCCYXBGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000010001000011100010100000010000001100000000010001100010100000100110010101110011111010111000000000000000000000000000 +55.3 0.218228 +56 0.269576 +57.1 0.205392 +60.1 0.320924 +64.9 0.205392 +67 0.166881 +67.9 0.949936 +68.9 0.359435 +71.7 0.051348 +75.1 0.487805 +77.1 7.522465 +80 0.218228 +82.1 0.500642 +83.3 0.141207 +84.2 0.462131 +85.1 0.243902 +86 0.051348 +91.2 5.378691 +93.5 0.038511 +95.3 0.590501 +98.2 0.038511 +101 18.30552 +102.3 1.129653 +110.2 0.564827 +114.1 0.077022 +116.9 0.372272 +118 0.218228 +119.2 2.041078 +120.3 0.243902 +127 0.218228 +128 100 +129.3 0.449294 +130.2 0.205392 +146.1 10.949936 + +# SampleName = Sulfanilamide +# InChI = InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) +# InChIKey = FDDDEECHVMSUSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -37.92449599998804 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000110101100000101000101100001011011111000000000000000000000000000 +42.8 11.111111 +65.3 13.333333 +67.2 6.666667 +69 24.444444 +72.2 100 +73.2 4.444444 +81.2 11.111111 +82.4 11.111111 +84.2 44.444444 +92.2 46.666667 +95.2 13.333333 +100 51.111111 +108.3 22.222222 +108.8 4.444444 +112.2 68.888889 + +# SampleName = Sulfanilamide +# InChI = InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) +# InChIKey = FDDDEECHVMSUSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -37.92449599998804 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000110101100000101000101100001011011111000000000000000000000000000 +64.9 39.130435 +66.8 17.391304 +69.1 43.478261 +69.8 17.391304 +72 100 +81.1 21.73913 +84 86.956522 +92.1 30.434783 +112.3 56.521739 + +# SampleName = D-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 +# InChIKey = ODHCTXKNWHHXJC-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399999379 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +57.1 9.230769 +62 27.692308 +70.8 16.923077 +81.3 9.230769 +84.2 86.153846 +87.3 10.769231 +88.6 6.153846 +94.6 16.923077 +95 60 +101.8 10.769231 +113.4 100 +130.3 69.230769 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -272.9456880000498 +# MSLevel = MS2 +# IonizedPrecursorMass = 582 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +133 56.521739 +162.2 17.391304 +163.2 100 +168 13.043478 +350.4 17.391304 +429.3 21.73913 +446.2 13.043478 +461.5 17.391304 +564.7 17.391304 +582.3 86.956522 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -272.9456880000498 +# MSLevel = MS2 +# IonizedPrecursorMass = 582 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +116 11.764706 +163 64.705882 +176.4 35.294118 +201.1 29.411765 +246.9 29.411765 +283.5 35.294118 +289.4 11.764706 +582.6 100 +583.2 52.941176 + +# SampleName = Semicarbazide +# InChI = InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) +# InChIKey = DUIOPKIIICUYRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.53777999999909 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000101000000000000011000000011100001000000000110000000000100010000001010010101000010000000100100000100100001110010010000000000000000000000000000 +18.3 14.814815 +21.7 48.148148 +27.2 100 +54.7 25.925926 +195.5 48.148148 +355.4 14.814815 +436.3 11.111111 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -272.9456880000498 +# MSLevel = MS2 +# IonizedPrecursorMass = 582 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +203.7 100 + +# SampleName = Scopolamine +# InChI = InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 +# InChIKey = STECJAGHUSJQJN-FWXGHANASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -154.3341519999899 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000100100100000000000000000000000000000000001000000001000000001000000110100010001011110010001000101100010001111001110001000011110011110101011111111111111000000000000000000000000000 +57.1 0.005339 +68.8 0.117466 +71 0.037376 +71.9 0.005339 +73.8 0.04138 +78.9 0.04405 +81.2 0.105453 +82.2 0.078756 +83.3 0.084095 +84 0.148168 +88.1 0.012014 +88.9 0.012014 +91.1 0.016018 +92.9 0.053394 +94.3 0.130815 +96 0.062738 +96.3 0.069412 +96.9 0.065407 +97.9 1.049189 +100 0.010679 +103.1 0.363078 +106.9 0.0881 +107.9 0.025362 +109.2 0.022692 +110.1 3.108857 +111.2 2.444103 +113.3 0.084095 +114.2 0.013348 +115.4 0.009344 +120.3 0.204231 +121.3 8.535006 +124.5 0.008009 +127.2 0.022692 +128.9 0.005339 +131.2 0.04672 +136.1 0.013348 +138.2 37.902957 +138.9 0.038711 +149.4 0.048054 +153.9 0.08276 +156.3 45.16185 +168.5 0.006674 +173.3 0.008009 +175.1 0.018688 +185.9 0.009344 +191.3 0.009344 +192.5 0.005339 +194 0.049389 +196.3 0.012014 +199.3 0.791564 +212 0.013348 +214.2 0.008009 +228.2 0.021358 +268.3 0.006674 +269 0.004005 +274.4 0.161516 +276.3 0.012014 +286.6 0.295001 +287 0.029367 +302.6 0.008009 +304.6 100 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.5 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +71.7 23.076923 +73.9 100 +74.2 69.230769 +95.3 23.076923 +100.2 53.846154 +109.5 38.461538 +113.3 30.769231 +116.8 38.461538 +148.7 23.076923 +246.1 84.615385 +263 53.846154 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.5 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +70.3 100 +83.9 100 +204.6 100 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.5 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +73.9 53.333333 +74.9 40 +77.9 6.666667 +86 46.666667 +97.4 6.666667 +112 20 +127 66.666667 +163.1 23.333333 +176.4 100 +203 13.333333 +217.2 13.333333 +243 10 +256 10 +263.3 50 +407.8 83.333333 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -234.76928799993857 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +143.1 1.21609 +161.1 10.289991 +163.3 25.163704 +166 0.467727 +198.9 0.374181 +239.4 5.799813 +259.5 0.374181 +275.4 0.561272 +277.4 0.654818 +289 4.303087 +290.3 1.590271 +293.4 1.496726 +295.7 23.854069 +308 2.899906 +323.5 10.664172 +333.1 0.935454 +379.3 2.245089 +419.3 0.561272 +438.6 0.748363 +455.7 100 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.23900399998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 177 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +44.2 0.188235 +55.1 0.988235 +64.9 2.305882 +67.1 7.623529 +67.6 0.188235 +71.7 0.282353 +77.2 10.635294 +77.7 0.423529 +79.1 12.047059 +79.8 1.176471 +81.4 0.188235 +88.9 2.729412 +90.1 1.835294 +91.2 9.411765 +91.9 0.611765 +93.1 2.023529 +94.1 3.764706 +95.4 0.376471 +98.3 0.282353 +102.9 10.823529 +104.2 3.2 +105.1 32.094118 +105.9 1.458824 +107 3.670588 +110 0.188235 +115.3 100 +116.1 10.352941 +117.2 76.611765 +119.5 0.517647 +120.1 1.741176 +121.1 0.235294 +125.2 0.188235 +128 0.235294 +130.1 11.858824 +131 12.611765 +132.1 19.623529 +133.1 14.682353 +133.8 0.376471 +140 2.541176 +141.1 3.294118 +142.2 11.058824 +143.1 16.611765 +144.2 2.258824 +144.9 2.352941 +158.1 2.4 +159.2 14.964706 +160 14.964706 +160.9 0.235294 + +# SampleName = Sarcosine +# InChI = InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +# InChIKey = FSYKKLYZXJSNPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000100100000011001000011000001100000000100101111111110010000000000000000000000000000 +17.4 4.092769 +26.5 0.272851 +27.7 0.95498 +29.7 2.18281 +34.9 1.227831 +42.1 0.95498 +44 100 +55.9 2.455662 +58.4 0.409277 +72.8 2.592087 +483.1 0.409277 + +# SampleName = (2R,3S)-2,3-Dimethylmalate +# InChI = InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1 +# InChIKey = WTIIULQJLZEHGZ-AWFVSMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.09942000000024 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000010000000000000000000000100000000001001000010000100110000010010010100101100010000000000000000000000000000 +42.8 53.333333 +43.2 100 +61.1 93.333333 +70.8 93.333333 +76.6 26.666667 +89.7 20 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.23900399998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 177 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +50.3 0.022895 +51.7 0.028619 +70.9 0.30336 +81.3 0.028619 +82.9 0.022895 +87.6 0.080133 +99.3 0.034343 +105 0.068685 +112.9 0.068685 +114.8 0.040066 +117.1 0.09158 +124.3 0.022895 +128 0.068685 +131.7 0.165989 +135.1 0.017171 +141.2 0.028619 +142.2 0.143094 +143.1 0.062961 +145.1 0.177437 +149.4 0.034343 +158.9 0.097304 +160.1 100 +168.9 0.148818 +177.3 43.477763 +195.3 0.028619 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -148.5375639999802 +# MSLevel = MS2 +# IonizedPrecursorMass = 315 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +102 0.003374 +103.9 0.010121 +109.3 0.003374 +114.2 0.005398 +116.9 0.007422 +122.2 0.008097 +124 0.311739 +130.1 0.021592 +138.2 0.037112 +141.3 0.004049 +144.1 0.11201 +146.9 0.011471 +152.6 0.003374 +153.1 0.010796 +157.8 0.038461 +165.1 0.01282 +167.2 0.004049 +170.2 0.035087 +176.1 0.680157 +178.3 0.006073 +181.2 0.007422 +185.1 0.018219 +188.1 0.010796 +188.6 0.002024 +191 0.018219 +193 0.010121 +195.3 0.007422 +196.3 0.004049 +197.2 0.002699 +198.4 0.002024 +209.9 0.003374 +212.1 0.007422 +215.1 0.079622 +219.3 0.017544 +222.8 0.002699 +224.2 0.215248 +226 0.004723 +227.9 0.002699 +239.2 0.007422 +241.3 0.039136 +253.1 0.024291 +254.9 0.010121 +257.1 0.002699 +260.9 0.00135 +266 0.002024 +270.4 1.02226 +281.3 0.008097 +283.2 0.011471 +284.4 0.010121 +297.1 0.027665 +298.7 0.012146 +315.5 100 + +# SampleName = Dihydrosphingosine +# InChI = InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +# InChIKey = OTKJDMGTUTTYMP-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -305.35548799997514 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011100010000000010001101101110100010001011011000001100000001100111011111110010000000000000000000000000000 +42.8 1.124649 +50.1 0.562324 +55 3.561387 +57.1 10.028116 +60.1 100 +66.9 14.151828 +69.1 16.588566 +69.8 2.717901 +71.1 19.962512 +73.9 0.749766 +78.7 1.124649 +81.2 38.706654 +83.3 24.179944 +85.3 10.402999 +86 6.56045 +88.9 0.749766 +89.5 0.281162 +93.4 0.656045 +95.1 56.326148 +97.1 22.39925 +98.4 0.374883 +102.7 0.281162 +109.3 31.302718 +111.3 9.372071 +120.9 0.468604 +123.3 6.185567 +125 0.749766 +137.2 4.779756 +145 1.030928 +149.4 0.187441 +151.6 0.468604 +154.5 0.374883 +159 1.686973 +160.1 0.656045 +162.9 0.281162 +240.3 6.654171 +254.7 35.613871 +266.6 20.431115 +284.7 73.945642 +302.6 2.343018 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.48414600000751 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +64.9 12.820513 +77 100 +78 10.25641 +79.2 74.358974 +80.8 11.538462 +92.9 3.846154 +104.1 8.974359 +106.1 73.076923 +120.8 5.128205 +134 47.435897 + +# SampleName = Specitinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 +# InChIKey = UNFWWIHTNXNPBV-WXKVUWSESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.62710799996694 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +41.3 8.888889 +44 22.222222 +68.4 13.333333 +70.1 51.111111 +72 84.444444 +72.9 28.888889 +73.8 73.333333 +81.3 28.888889 +82.3 26.666667 +84.2 24.444444 +85.1 31.111111 +86.2 28.888889 +88.1 13.333333 +93.8 17.777778 +94.3 55.555556 +95.4 17.777778 +97.9 100 +99.2 51.111111 +100 33.333333 +109.9 17.777778 +112.3 57.777778 +116 26.666667 +119.3 4.444444 +122.1 35.555556 +126.4 8.888889 +133.5 8.888889 +157.6 4.444444 + +# SampleName = Purine riboside +# InChI = InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 +# InChIKey = MRWXACSTFXYYMV-FDDDBJFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.13086399998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110100001001110011100011100011110111010101011011111011111000000000000000000000000000 +71.1 0.056627 +71.7 0.035055 +76.2 0.026965 +80.6 0.013483 +84.7 0.005393 +91 0.035055 +101 0.018876 +108.7 0.029662 +111.5 0.00809 +113.4 0.239989 +114.1 0.213024 +115.1 0.021572 +121 70.467844 +123 0.404476 +124.1 0.412566 +130.3 0.00809 +133.1 0.099771 +137.3 0.026965 +148.7 0.013483 +153.3 0.010786 +157.1 0.013483 +158.7 0.018876 +159.8 0.013483 +162.8 0.032358 +164.9 0.00809 +168 0.021572 +171.3 0.075502 +175 0.078199 +176.2 0.010786 +177.3 0.080895 +181.4 0.026965 +188.9 0.010786 +191.2 0.032358 +192.2 0.045841 +193.2 0.218417 +197.2 0.013483 +203 2.09249 +204.4 0.010786 +206.7 0.016179 +211.1 0.016179 +218.2 0.070109 +221.2 2.10058 +234.9 0.11595 +236.2 0.862883 +239.2 0.094378 +253.2 100 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -272.9456880000498 +# MSLevel = MS2 +# IonizedPrecursorMass = 582 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +132.9 48.571429 +163.2 42.857143 +180.4 42.857143 +283.2 17.142857 +350.2 14.285714 +395.1 8.571429 +421.5 8.571429 +429.1 11.428571 +461.4 14.285714 +564.2 22.857143 +582.7 100 +614.6 28.571429 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.48414600000751 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +64.7 4.065041 +73.9 3.252033 +77.1 8.130081 +79 26.829268 +81.1 11.788618 +83.4 3.252033 +91.7 2.845528 +93.4 2.439024 +94.8 2.03252 +104.7 2.439024 +106.1 65.447154 +120.7 4.471545 +124.4 2.439024 +133.2 2.845528 +134.2 100 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -205.45691800009536 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +105 100 +118 24 +203.6 24 + +# SampleName = SUBERIC ACID +# InChI = InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +# InChIKey = TYFQFVWCELRYAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.4849279999953 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +61.4 5.031447 +63.1 8.490566 +70.2 2.201258 +76.8 2.201258 +81.3 2.830189 +83.1 18.553459 +85.8 1.257862 +88.1 6.289308 +93.6 0.943396 +99.9 100 +101.1 1.257862 +102.2 13.207547 +105.1 5.974843 +111.9 2.515723 +112.3 2.515723 +114.8 1.572327 +121.9 1.886792 +122.3 8.490566 +129.9 4.402516 +139.4 1.886792 +140.4 7.232704 +141.4 0.628931 +157 4.08805 +158.1 82.075472 +175.2 8.805031 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.5 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +74.9 100 +82.4 25 +99.9 75 +112 37.5 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.64468999996552 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +45.8 4 +62.7 17.333333 +69 2.666667 +72.7 1.777778 +76.9 16.888889 +81.2 3.111111 +83.3 100 +86.7 2.222222 +98.7 1.777778 +101 1.777778 +104.9 10.222222 +109 11.111111 +111.4 3.555556 +113.3 7.555556 +121.1 11.555556 +129.1 4.888889 +129.8 3.555556 +146.9 5.333333 +154.7 2.222222 +158.4 1.777778 +169.2 4.444444 +191 3.555556 +195.1 19.555556 +203.2 32 +246.5 2.666667 +263.2 9.777778 + +# SampleName = Dihydrosphingosine +# InChI = InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +# InChIKey = OTKJDMGTUTTYMP-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -305.35548799997514 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011100010000000010001101101110100010001011011000001100000001100111011111110010000000000000000000000000000 +30.3 0.969305 +41.3 0.403877 +43.2 5.088853 +43.9 0.969305 +46 0.646204 +50.3 0.403877 +55.3 14.943457 +57.2 16.962843 +60.1 100 +67 27.544426 +69.1 26.736672 +69.9 5.977383 +71.2 12.197092 +72.3 0.242326 +78.8 2.423263 +81 30.371567 +83.1 11.227787 +84.2 0.726979 +85.1 3.311793 +85.9 3.957997 +87.8 0.323102 +93.2 1.77706 +95.2 27.948304 +97.2 4.927302 +98.7 0.807754 +109.1 8.966074 +122.9 1.373183 +137.3 1.453958 +254.7 7.027464 +266.9 0.403877 +284.6 1.211632 + +# SampleName = Phosphocreatine +# InChI = InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) +# InChIKey = DRBBFCLWYRJSJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.083049999978584 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000010000000000000001000000011000000110001001110100101010100000100101010011101000111000101110100010100101111111110010000000000000000000000000000 +40.9 8.139535 +42.1 22.093023 +44.1 30.232558 +44.8 6.976744 +55.2 22.093023 +57.1 8.139535 +67.1 44.186047 +68 22.093023 +69.2 67.44186 +74.2 5.813953 +77.1 33.72093 +79 30.232558 +80.9 100 +83 69.767442 +91.1 25.581395 +92 10.465116 +95.4 19.767442 +99.3 5.813953 +107.9 40.697674 +108.9 17.44186 +110.2 41.860465 +114 3.488372 +120.9 4.651163 +123 30.232558 +135.2 13.953488 +135.9 8.139535 +138.3 33.72093 +152.4 8.139535 + +# SampleName = D-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 +# InChIKey = ODHCTXKNWHHXJC-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.86908399999379 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +44.7 60 +67.3 90 +77 100 +94.6 20 + +# SampleName = Sanguinarine +# InChI = InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 +# InChIKey = INVGWHRKADIJHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.01034809075782 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001001000000010100000001001110010001000100110000001111010000000000011010001110101011011111111111000000000000000000000000000 +94.7 0.029647 +105.1 0.466943 +106.9 0.022235 +120.8 0.051883 +128.7 0.059294 +131.9 0.066706 +134.1 0.200119 +135.2 0.044471 +148.8 0.059294 +150.4 0.08153 +151.9 0.037059 +156.3 0.074118 +162.9 0.022235 +168 0.051883 +168.4 0.059294 +171.4 0.074118 +185.4 1.801067 +190.1 0.229766 +190.6 0.022235 +199.3 0.088942 +200.4 0.111177 +203.6 0.281648 +209 0.074118 +212.3 0.037059 +213.1 0.118589 +217 0.037059 +223.3 0.237178 +224.1 0.051883 +225.1 0.170471 +226.1 0.014824 +234.6 0.044471 +241.6 1.682479 +246.4 0.029647 +255.9 0.140824 +259.7 0.667062 +272.5 0.066706 +274.4 0.044471 +304.4 0.126001 +315.6 0.511414 +317.4 0.08153 +332.6 100 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -223.02283199996964 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +47.1 0.029676 +58.1 0.749314 +62.8 0.630611 +69.2 0.074189 +71.3 0.066771 +72 2.196009 +72.9 0.118703 +74.9 0.103865 +76.9 0.549002 +83.4 0.689962 +84.4 3.642703 +87.3 0.816084 +88.4 0.066771 +97.9 0.103865 +98.3 0.022257 +99.3 0.044514 +101.7 0.051933 +104.8 0.222568 +109.3 0.118703 +112.2 72.186364 +115 0.118703 +120.8 0.126122 +122.3 0.022257 +126.3 0.037095 +126.9 0.126122 +129.1 100 +131.8 0.037095 +132.3 0.096446 +143.3 0.059352 +157 0.037095 +158.4 0.029676 +168.2 0.059352 +170.7 0.051933 +186 0.289339 +203.4 15.535277 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +38.9 6.122449 +40.8 5.102041 +44.9 9.183673 +55.4 5.102041 +58.4 6.122449 +59.5 3.061224 +63 45.918367 +69.3 39.795918 +70.9 28.571429 +71.9 59.183673 +72.9 9.183673 +77.1 52.040816 +80.8 5.102041 +84.9 5.102041 +87.2 6.122449 +89 18.367347 +89.3 13.265306 +90.1 25.510204 +95 8.163265 +96.1 63.265306 +99 72.44898 +99.8 100 +100.5 6.122449 +101.7 24.489796 +107.3 27.55102 +108.2 12.244898 +114 19.387755 +118.7 13.265306 +121.3 6.122449 +123.9 13.265306 +131 14.285714 +132.2 21.428571 +136.4 38.77551 +139.1 6.122449 +145.9 9.183673 +164.5 27.55102 +181.4 77.55102 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -288.595751999992 +# MSLevel = MS2 +# IonizedPrecursorMass = 584 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +90.1 22.807018 +106.8 6.140351 +118 13.157895 +127.3 4.385965 +150.1 6.140351 +156.9 1.754386 +162.3 8.77193 +163.2 5.263158 +176.6 6.140351 +212.3 1.754386 +218.1 11.403509 +221.5 7.017544 +225.9 2.631579 +246.7 31.578947 +263.6 100 +265.6 8.77193 +278.2 2.631579 +305.1 6.140351 +322 2.631579 +392.6 5.263158 +584.6 36.842105 + +# SampleName = 5,6-Dimethylbenzimidazol +# InChI = InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +# InChIKey = LJUQGASMPRMWIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000100000001110010000000000010000101000111100001000111101000000000000000000000000000 +40.9 0.16835 +51 0.36075 +54.3 0.26455 +56.2 1.443001 +63.4 0.1443 +65 0.577201 +66.3 0.2405 +77 9.379509 +78 1.755652 +79.1 0.553151 +80.2 0.721501 +83 1.779702 +84.1 1.803752 +89 0.3367 +90.1 0.2405 +90.8 3.198653 +93.1 0.793651 +101.1 0.0962 +102.7 0.2886 +104 3.054353 +105.3 0.649351 +114.1 0.0962 +116.9 0.26455 +118.3 0.3848 +119.9 0.21645 +128 0.12025 +130.1 39.225589 +131.2 18.903319 +131.8 1.948052 +145.2 0.913901 +146.5 0.481 +147 100 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.64468999996552 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +83 71.304348 +87 1.73913 +91.3 3.043478 +100.7 3.913043 +105 4.782609 +109.2 16.521739 +111.8 3.043478 +113.7 6.956522 +120.2 1.304348 +120.9 7.391304 +123 3.043478 +137.3 2.173913 +142 1.304348 +142.9 83.913043 +145 17.826087 +146.7 5.652174 +147.4 2.608696 +156.9 5.217391 +159.2 5.217391 +160.6 0.869565 +165.4 15.217391 +169.1 3.913043 +174.1 1.73913 +184.1 0.869565 +187.2 9.130435 +190.9 2.173913 +194.7 16.956522 +198.2 2.608696 +199.5 2.608696 +203 100 +203.6 13.478261 +212.9 12.608696 +217.6 3.913043 +218.9 1.73913 +227.2 8.26087 +231 7.391304 +245.3 30.434783 +246.4 30.869565 +263.2 84.782609 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -186.4221280000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 528 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +71.3 1.470588 +85.8 5.882353 +111.7 2.45098 +113.3 4.901961 +130.1 22.058824 +189.1 16.176471 +197.4 7.352941 +225.1 5.882353 +241.4 10.294118 +263 4.901961 +264.5 3.431373 +294.1 20.098039 +304.2 9.313725 +321.6 100 +363.5 25.490196 +388.6 0.980392 + +# SampleName = Sulindac +# InChI = InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- +# InChIKey = MLKXDPUZXIRXEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -95.51962400001912 +# MSLevel = MS2 +# IonizedPrecursorMass = 357 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000011000000011100100100000100100001000001100001001001011011010000100010000001111000001010100100001110111000110101101111000000000000000000000000000 +62.8 7.142857 +125.2 2.040816 +160.8 3.061224 +164.7 4.081633 +192.4 3.061224 +201.3 9.183673 +210.1 34.693878 +233.5 100 +233.9 13.265306 +235.9 5.102041 +247.3 12.244898 +248.6 15.306122 +275.3 2.040816 +280.6 18.367347 +293.9 4.081633 +295.4 25.510204 +297.1 16.326531 +298.3 4.081633 +313.4 5.102041 +340.3 79.591837 +342.3 26.530612 +357.7 51.020408 + +# SampleName = Clonidine +# InChI = InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +# InChIKey = GJSURZIOUXUGAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -24.62864799997533 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100110001001100001000100110110001100000111110000010010111011000101001101101011010011101000000000000000000000000000 +42 2.295918 +44.2 100 +54.4 1.530612 +55.3 1.530612 +57.5 0.765306 +59 2.55102 +69.2 8.928571 +80.1 1.530612 +81.3 1.020408 +86.8 2.295918 +90.2 1.785714 +91 9.693878 +92.8 1.020408 +99.8 4.081633 +104.1 1.530612 +104.8 2.040816 +109.1 12.244898 +114.4 1.530612 +118.1 4.591837 +119.3 2.806122 +124.1 21.428571 +125.7 1.020408 +130.2 2.040816 +130.9 3.571429 +132.1 4.336735 +132.7 13.010204 +136.2 10.714286 +140.1 3.316327 +141 10.969388 +142.4 4.591837 +145.2 15.816327 +150.9 6.122449 +151.9 6.632653 +153.1 2.55102 +158.2 4.846939 +159.8 19.387755 +160.4 3.316327 +165.5 0.765306 +167 2.55102 +168.2 6.887755 +170.3 3.316327 +171.2 2.040816 +172.2 7.908163 +183.4 0.765306 +185.1 3.316327 +186.1 3.826531 +187.1 8.163265 +193.9 4.336735 +194.4 3.571429 +213.3 6.887755 +230 1.530612 + +# SampleName = Procaine +# InChI = InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +# InChIKey = MFDFERRIHVXMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.75387999998247 +# MSLevel = MS2 +# IonizedPrecursorMass = 237 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001110000000010000100000001101101010100011001001001101001000101001111101111111111111000000000000000000000000000 +34.8 0.020875 +56.9 0.09046 +58.1 0.055668 +68.7 0.034792 +72.2 0.556677 +83.1 0.403591 +85.5 0.020875 +87.9 0.055668 +91.9 0.055668 +95.1 0.027834 +98.6 0.09046 +100.1 100 +101.1 0.062626 +104.3 0.020875 +107.2 0.041751 +110.9 0.062626 +111.9 0.055668 +112.5 0.062626 +115.3 0.58451 +118.3 0.264421 +120.2 42.342217 +120.9 0.09046 +123.2 0.243546 +126.7 0.048709 +129.3 0.048709 +132.9 0.048709 +139.1 0.18092 +143.7 0.132211 +144.1 0.737597 +145.3 0.173961 +145.5 0.027834 +154.9 0.027834 +159.2 0.041751 +160.5 0.069585 +161 0.104377 +164.3 34.785332 +175 0.104377 +177.2 0.034792 +181.3 0.055668 +187.9 0.041751 +190.9 0.034792 +205.6 0.097418 +219.4 0.125252 +220.1 0.146128 +220.5 0.236588 +237.2 22.851576 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -166.63015200003883 +# MSLevel = MS2 +# IonizedPrecursorMass = 384 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +81.8 0.258876 +161.1 0.850592 +162.1 0.887574 +165.9 0.184911 +168 0.184911 +176.4 0.517751 +198.1 1.035503 +200.4 0.591716 +201.6 0.554734 +202.3 2.329882 +217.7 0.221893 +270.2 0.184911 +312.2 0.295858 +324.8 0.110947 +330.8 0.147929 +349.5 0.258876 +367.6 0.628698 +384.5 100 + +# SampleName = 7-(2,3-DIHYDROXYPROPYL)THEOPHYLLINE +# InChI = InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 +# InChIKey = KSCFJBIXMNOVSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.7809279999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000001000000000010000001001010110110100011011011110110011100110100001001110001100011001111110111010111011111111111111000000000000000000000000000 +38.9 0.150527 +57.3 3.687908 +59.3 0.250878 +69.1 0.426493 +74.9 0.175615 +78.2 0.075263 +81.4 0.326141 +83.3 0.250878 +84.2 9.332664 +86.2 5.042649 +87.2 0.175615 +93.3 0.275966 +96 1.530356 +97.8 0.301054 +99.1 0.551932 +102.1 4.942298 +106.2 1.128951 +106.9 2.0572 +108 0.80281 +109.2 0.677371 +110.1 0.677371 +111.9 0.22579 +114.4 0.100351 +120.2 0.827898 +122.2 0.326141 +123 0.22579 +124.2 20.622178 +125.2 6.598093 +134 5.544405 +136.3 5.318615 +137.2 2.960361 +141.4 0.928249 +143.3 16.056197 +146.1 0.150527 +149.1 0.301054 +152.3 10.787757 +154.4 0.451581 +162.2 10.938284 +170.2 12.267938 +180.3 12.995484 +181.2 100 +192.3 1.705971 +193.4 9.207225 +198.3 12.217762 +207.2 2.107376 +211.4 0.351229 +216.6 1.0286 +219.3 7.526342 +237.2 7.275464 +255.3 9.207225 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.83208799998692 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +43 0.370815 +57.5 0.017658 +67.9 0.098884 +71 4.06484 +73 0.021189 +76.2 0.226021 +78 0.286057 +79.8 0.257805 +81.1 0.077695 +82.5 0.031784 +84.9 0.151858 +91.2 0.370815 +92.1 0.031784 +92.9 0.105947 +94.1 0.060037 +95.3 0.038847 +97 0.021189 +103.2 0.183642 +105.2 0.084758 +106 0.0671 +106.8 0.194236 +108.1 0.254273 +109.3 0.049442 +114.1 0.04591 +115 0.060037 +117.2 0.0671 +118.1 1.645713 +119 0.18011 +119.9 0.116542 +121.1 0.137731 +122.5 0.038847 +123 0.060037 +124 0.063568 +127.1 0.052974 +127.3 0.024721 +129.9 0.024721 +130.8 0.091821 +131.8 0.098884 +133 0.176579 +134 0.091821 +135.1 0.233084 +136 0.286057 +136.9 0.014126 +139.1 0.088289 +140.4 0.218957 +144.9 0.063568 +147.2 0.233084 +148.2 0.363752 +149.1 0.543862 +150.3 0.2013 +151.1 0.088289 +151.6 0.010595 +159.9 0.148326 +161.2 0.021189 +162.5 0.021189 +164.2 0.296652 +165.4 0.052974 +166.3 0.236615 +176.3 0.056505 +177 0.257805 +178.3 0.130668 +185.1 0.017658 +189.5 0.021189 +191.2 0.081226 +194.2 8.85012 +195.4 1.398503 +201.6 0.010595 +203.9 0.014126 +205.1 0.021189 +211.5 0.081226 +212.2 100 +218.4 0.010595 +219.6 0.028253 +230.2 0.11301 +236.5 0.021189 +245.9 0.010595 +282.3 0.353157 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.344224000009035 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +39 0.05506 +57 0.33036 +69 0.187204 +71.3 0.792864 +73.2 1.574716 +79.9 0.066072 +83.2 0.198216 +84.9 0.187204 +86.2 0.044048 +92.9 0.088096 +94.9 0.044048 +97 0.253276 +100.7 0.044048 +104.2 0.11012 +105.1 0.077084 +106.2 0.044048 +107 0.253276 +108.8 0.198216 +111.3 0.253276 +116.6 0.11012 +120.8 0.11012 +122.9 0.066072 +125 0.143156 +128.8 0.077084 +131.1 0.2753 +139.3 0.198216 +142.8 0.077084 +149.3 0.22024 +157.3 0.231252 +157.5 0.088096 +167.1 0.473516 +170.2 0.209228 +174.2 0.143156 +174.9 1.409536 +185.3 0.969056 +202.2 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +44.3 13.513514 +44.9 21.621622 +54.8 10.810811 +56.6 10.810811 +58.1 21.621622 +69.1 59.459459 +71 72.972973 +72.1 100 +80.8 40.540541 +91 37.837838 +92 8.108108 +95.8 40.540541 +99 13.513514 +118.1 13.513514 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.344224000009035 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +43.3 0.719424 +55.2 2.877698 +57.4 1.007194 +65.1 39.136691 +67.2 1.007194 +76.9 3.741007 +89.9 1.870504 +90.9 0.863309 +92.1 31.654676 +102.5 1.438849 +104.3 11.798561 +106.9 1.151079 +110.8 1.438849 +118.1 3.165468 +129.2 1.294964 +131 100 +133.9 5.179856 +141.8 1.151079 +142 1.007194 +143.3 10.071942 +152 0.431655 +157.2 1.438849 +158 1.582734 +168.5 0.57554 +170.4 1.438849 +175.2 41.007194 +202.5 3.597122 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +44.1 40 +56.4 20 +68.9 100 +71.3 66.666667 +72.3 46.666667 +81.1 60 +95.7 33.333333 +108.8 20 + +# SampleName = 2-BENZYL IMIDAZOLINE +# InChI = InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) +# InChIKey = JIVZKJJQOZQXQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399998045 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000000000000001011100110000001100001000100010000001100000111110000011000000011000101001101101011010011101000000000000000000000000000 +42.2 0.082249 +43.1 0.088342 +44.1 8.026929 +45.1 0.374692 +54.2 0.021324 +55.2 0.127943 +56 0.191915 +58.1 0.039602 +62.8 0.04874 +65.1 1.65108 +66.1 0.012185 +71 0.207147 +77 0.365553 +77.5 0.015231 +79.3 0.447802 +80.9 0.051787 +83.4 0.194961 +84.2 1.322082 +89.3 0.085296 +90.4 0.307674 +91 100 +93.1 0.042648 +95.1 0.045694 +102.9 3.323484 +104.1 0.210193 +105.2 0.947391 +106.1 1.559692 +115.1 0.536144 +116.2 0.871234 +117 1.398239 +118.1 0.837725 +120.1 0.042648 +127.1 0.076157 +130.1 0.734152 +131.1 0.149267 +132 0.578792 +133.1 0.28635 +142.8 0.054833 +143.3 0.030463 +144.1 0.039602 +144.9 0.042648 +146 0.018278 +157.5 0.02437 +159.3 0.271118 +160.2 0.609255 +161.2 6.253998 + +# SampleName = 2-BENZYL IMIDAZOLINE +# InChI = InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) +# InChIKey = JIVZKJJQOZQXQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399998045 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000000000000001011100110000001100001000100010000001100000111110000011000000011000101001101101011010011101000000000000000000000000000 +38.7 0.070035 +41.1 0.16008 +42 0.135068 +44.1 5.807904 +45.2 0.190095 +51.2 0.090045 +54 0.115058 +55.3 0.415208 +56.2 0.130065 +63.2 0.455228 +65.2 13.896948 +66.2 0.030015 +69.2 0.035018 +71.1 0.34017 +77 1.345673 +78.3 0.145073 +79.2 0.495248 +80.9 0.110055 +82.8 0.035018 +83.4 0.30015 +84.3 1.170585 +89.2 0.6003 +90.1 0.455228 +91 100 +93.2 0.050025 +95.2 0.110055 +102.2 0.06003 +103.2 2.416208 +104 0.395198 +105.2 0.355178 +106.2 0.635318 +115.3 0.375188 +116.1 0.510255 +117 1.155578 +118.2 0.310155 +127.8 0.050025 +130.2 0.585293 +132.1 0.215108 +132.9 0.025013 +143 0.065033 +145 0.035018 +159 0.105053 +160.4 0.16008 +161.3 0.36018 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -166.63015200003883 +# MSLevel = MS2 +# IonizedPrecursorMass = 384 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +43.3 1.298701 +70.2 3.896104 +95.1 100 +123.9 2.597403 +138.1 37.662338 +161 3.896104 +161.4 2.597403 +162.1 3.246753 +164.1 18.831169 +203.1 7.792208 +205 5.194805 +231.1 50.649351 +232.3 15.584416 +247.5 52.597403 +300.6 2.597403 +336.8 3.246753 +350.1 8.441558 +368.1 6.493506 + +# SampleName = Diethanolamine +# InChI = InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 +# InChIKey = ZBCBWPMODOFKDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 106 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000100010000100010000101100000100010001011011000001100000001100101011111010010000000000000000000000000000 +20.1 0.620509 +27.7 0.293926 +29.9 0.163292 +41 3.429131 +42.2 13.585892 +43 2.057479 +44 37.589811 +45 58.13194 +53 0.489876 +55.2 2.580013 +56 0.293926 +57.1 0.326584 +60 0.359242 +60.9 0.489876 +61.9 1.338994 +66 0.359242 +68 9.209667 +68.6 0.391901 +70 100 +72 1.175702 +72.8 0.19595 +73.9 0.653168 +88.1 17.798824 +106 2.677988 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.344224000009035 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +43.3 0.929944 +55.4 1.177929 +64.9 6.571606 +66.9 0.185989 +69.2 0.371978 +72.7 0.557967 +79.2 0.681959 +81 0.619963 +86.5 0.309981 +90.9 0.743955 +91.9 17.296962 +92.7 0.433974 +104.2 1.363918 +118.1 1.053937 +129.1 0.681959 +131 57.656541 +134.1 0.99194 +142 0.99194 +142.8 5.455673 +151.3 0.247985 +157.4 1.115933 +158.1 3.347799 +161.4 0.185989 +168.3 0.49597 +169.1 0.49597 +170.4 1.363918 +174.4 2.541847 +175.1 100 +202.2 33.415995 + +# SampleName = Phenoxybenzamine +# InChI = InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1 +# InChIKey = QZVCTJOXCFMACW-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000000000000100110000000010000100110011101110110100010011111000010001000011101101111011110111111000000000000000000000000000 +41.2 1.329787 +43 8.776596 +55 7.978723 +69.2 100 +72 2.12766 +83 2.925532 +100.2 1.595745 +106.2 3.723404 +107.1 2.12766 +110.3 1.329787 +110.9 2.925532 +120.1 4.521277 +121.2 7.446809 +130.1 3.457447 +155.9 3.989362 +183.5 1.595745 +197.3 7.978723 + +# SampleName = Paromomycin +# InChI = InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1 +# InChIKey = UOZODPSAJZTQNH-IRIMDDDUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.5 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +71.7 0.03936 +79.9 0.104959 +84.3 0.118079 +95.9 0.118079 +101.9 0.118079 +113.8 0.236158 +125 1.141433 +126.1 0.432957 +129.2 0.341118 +143.1 0.393597 +144.1 0.918394 +145.1 0.196799 +161.3 6.17948 +162.1 11.834164 +163 0.275518 +174.9 0.144319 +189.1 0.196799 +190.7 0.0656 +203.4 0.380478 +217.2 0.104959 +241 0.104959 +245.6 0.104959 +248.9 0.0656 +249.5 0.459197 +259.4 0.0656 +277.3 0.459197 +289.1 0.02624 +291.4 0.341118 +293.3 1.154553 +295.5 0.787195 +300.8 1.180792 +307.4 0.157439 +309.1 100 +319.1 0.157439 +324.3 0.131199 +421.3 0.157439 +439.5 0.787195 +455.5 16.557334 +456.5 8.764104 +457.4 0.118079 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +38.7 9.876543 +44.9 32.098765 +46.2 3.703704 +57 18.518519 +69.3 55.555556 +71.2 87.654321 +72 100 +73.6 6.17284 +76.6 12.345679 +81.1 24.691358 +84.6 8.641975 +86.1 13.580247 +88.9 6.17284 +89.9 6.17284 +91.3 11.111111 +95.9 59.259259 +99.1 39.506173 +99.4 13.580247 +100.3 4.938272 +117.5 14.814815 +122.3 7.407407 +123.9 30.864198 +164.6 4.938272 + +# SampleName = Phenoxybenzamine +# InChI = InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1 +# InChIKey = QZVCTJOXCFMACW-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000000000000100110000000010000100110011101110110100010011111000010001000011101101111011110111111000000000000000000000000000 +55.3 1.31406 +56.9 0.788436 +64.7 0.262812 +69 60.578187 +71.1 6.044678 +83.2 2.102497 +86.2 0.919842 +99.9 0.65703 +100.7 0.525624 +103.1 0.262812 +105.8 0.919842 +111.2 100 +111.9 1.31406 +113.4 4.599212 +120.9 13.140604 +123.8 0.394218 +127.2 3.285151 +128 0.788436 +130.1 1.445466 +132 1.31406 +138.4 0.525624 +142.7 2.102497 +147.4 0.919842 +152.8 0.919842 +155.9 1.31406 +160.4 1.182654 +197.1 1.182654 +198.2 3.153745 +228.4 3.153745 +287.5 0.262812 +304.3 4.073587 + +# SampleName = 2-BENZYL IMIDAZOLINE +# InChI = InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) +# InChIKey = JIVZKJJQOZQXQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399998045 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000000000000001011100110000001100001000100010000001100000111110000011000000011000101001101101011010011101000000000000000000000000000 +42 0.012634 +42.8 0.025268 +44.1 4.756641 +45.2 0.230568 +56.3 0.120021 +58.2 0.031585 +65.1 0.031585 +71.1 0.031585 +71.9 0.012634 +77.1 0.04106 +79.1 0.066328 +80.1 0.015792 +82.1 0.022109 +82.4 0.025268 +83.4 0.192666 +84.3 0.524304 +91.2 45.560785 +91.9 0.018951 +93.9 0.022109 +98.2 0.050535 +101.9 0.015792 +103.2 2.068791 +105 0.931746 +106 1.029658 +111.4 0.012634 +115.2 0.45166 +116.1 0.4106 +117.2 1.174947 +117.9 1.155996 +120.1 0.120021 +126.2 0.022109 +128.3 0.028426 +129.9 0.57484 +131.2 0.04106 +132.1 2.147753 +133 0.92227 +133.9 0.018951 +142.3 0.018951 +142.8 0.053694 +144.1 0.249518 +146 0.031585 +159.1 0.189508 +160.3 0.786457 +161.2 100 +162 0.018951 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -197.20200799997656 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +120.3 9.225092 +137.2 14.145141 +149 1.599016 +177.4 3.321033 +188.2 2.583026 +197.5 1.845018 +205 1.599016 +307.6 3.321033 +324.8 100 +341.6 18.942189 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.846323999995775 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +42.7 3.773585 +57 51.886792 +67.4 10.377358 +68.9 52.830189 +70.9 24.528302 +72.6 6.603774 +73.3 5.660377 +81.3 34.90566 +82 3.773585 +83.3 17.924528 +84.7 8.490566 +88.2 8.490566 +93 9.433962 +95 77.358491 +97 7.54717 +99.1 100 +100.2 35.849057 +109 42.45283 +111 7.54717 +113.4 33.962264 +124.5 2.830189 +125.9 7.54717 +127.1 19.811321 +129.9 4.716981 +137.4 41.509434 +139.3 4.716981 +141.3 15.09434 +144.1 55.660377 +155.3 77.358491 +158.2 6.603774 +173.6 26.415094 +190 33.018868 + +# SampleName = 3-(2-AMINOETHYL)INDOLE +# InChI = InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 +# InChIKey = APJYDQYYACXCRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399998045 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001100000100110010000010000011000101001101101011010011101000000000000000000000000000 +63.3 0.011521 +69.3 0.026881 +72 0.048002 +80.9 0.011521 +82.8 0.013441 +85.9 0.0096 +87.2 0.017281 +91.1 0.072963 +97.1 0.011521 +98.2 0.040322 +98.9 0.249611 +100.7 0.057603 +103 0.040322 +104 0.011521 +111.2 0.011521 +112 0.0096 +113.4 0.013441 +115.1 0.326415 +116.1 0.078724 +117.1 2.471151 +118.4 0.097924 +126.3 0.097924 +127 0.551065 +128 0.161287 +129 1.34022 +131.9 0.274572 +141.9 0.055682 +143.3 1.390142 +144.2 100 +144.7 0.274572 +146 0.048002 +161.1 0.278412 +201.6 0.00576 + +# SampleName = Ethionine +# InChI = InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = GGLZPLKKBSSKCX-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -73.97565599998757 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010001001101010100011001001010000001100000001100101111111110010000000000000000000000000000 +41 1.470588 +42.9 1.30719 +44.7 1.470588 +46.1 1.30719 +46.6 0.980392 +54.9 8.006536 +56.3 43.137255 +59 4.411765 +61.3 1.143791 +66.9 2.941176 +69 10.947712 +71 1.960784 +73.3 16.176471 +74.2 29.248366 +75.2 100 +83.9 3.921569 +85 3.921569 +87.1 7.026144 +90.8 5.882353 +98.8 0.816993 +101 7.679739 +101.9 11.764706 +102.9 3.921569 +110.8 0.490196 +115.1 6.699346 +116.9 0.816993 +117.9 3.921569 +119.1 17.973856 +128.8 1.960784 +130.8 0.653595 +135.9 0.326797 +146.8 8.006536 + +# SampleName = 2,4-Diaminobutyrate +# InChI = InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 +# InChIKey = OGNSCSPNOLGXSM-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.50356000000158 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000010101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +29.3 6.818182 +44 100 +55.9 43.181818 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -148.5375639999802 +# MSLevel = MS2 +# IonizedPrecursorMass = 315 +# NumPeaks = 128 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +44 0.017611 +46 0.041093 +55 0.023482 +56 0.041093 +57.2 0.020547 +58.2 0.085121 +60.1 0.017611 +62.8 0.014676 +67.8 0.06164 +69.1 0.044028 +69.8 0.017611 +72.1 0.06164 +72.6 0.035223 +74.2 0.011741 +75.3 0.011741 +75.8 0.008806 +80 0.011741 +80.9 0.317004 +81.9 0.070445 +83.3 0.349291 +84.1 0.302328 +85 0.592914 +86 0.143826 +87.4 0.055769 +88.1 4.129854 +88.8 0.032287 +89.7 0.023482 +90.9 0.046964 +93.8 0.07338 +95.2 3.375503 +95.8 0.076316 +97.2 3.011535 +98 41.184068 +99.2 0.449089 +100.9 1.341395 +102 12.418915 +104.1 0.055769 +106.4 0.06751 +106.8 0.372773 +108 0.231882 +109 0.589979 +110.1 5.573982 +111.2 0.272975 +112.5 0.035223 +113.1 1.059614 +114.2 3.046758 +115.2 0.904048 +117.2 2.239573 +118.1 2.183803 +119 0.052834 +120.5 0.076316 +121.2 0.560627 +122.2 0.167308 +123.3 0.217206 +124.1 19.43409 +125 34.306848 +126 0.140891 +127 0.126214 +129.2 0.974493 +130.1 70.518653 +130.9 0.205465 +131.9 0.161437 +132.9 0.088057 +134.1 0.035223 +135.1 1.855059 +136 0.642813 +137.2 0.334615 +138.1 5.221756 +139.1 0.055769 +140.3 0.123279 +141.3 0.026417 +144.1 7.631571 +145.1 0.995039 +146.1 0.889372 +147.2 1.1418 +148.1 1.018521 +149.1 0.481376 +150.2 0.343421 +151.4 0.132085 +151.9 0.234818 +152.9 5.797059 +154.2 0.810121 +157.1 0.026417 +157.8 0.117409 +158.8 0.12915 +160.2 0.20253 +160.7 0.099797 +163.4 0.906983 +164.3 3.064369 +165.4 7.261734 +166.2 0.099797 +167.3 2.949896 +169 0.064575 +170.3 6.709912 +173.3 0.026417 +174.7 0.011741 +176.1 100 +177.3 2.673985 +178.3 1.793419 +179.1 0.146761 +181.1 5.709002 +182.2 0.064575 +184.9 0.014676 +188 0.126214 +189.1 0.032287 +191.3 13.09108 +192.3 1.678946 +193.3 4.851918 +194.1 0.281781 +195.3 0.977428 +196.2 0.889372 +197.3 0.046964 +199.8 0.008806 +205 0.120344 +205.6 0.044028 +207.4 0.258299 +209 0.460829 +210 0.038158 +215.3 0.252429 +223 0.161437 +223.4 0.54008 +224.2 11.732073 +227.2 0.014676 +236.1 0.017611 +238.9 0.011741 +241.2 0.079251 +270.3 0.936335 +315.2 0.33755 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -145.16643599995405 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +74.1 0.046808 +83.1 0.037446 +114.3 0.023404 +139.8 0.014042 +142.9 0.1217 +152.4 0.046808 +157.1 0.06085 +160.4 0.014042 +177 0.065531 +201.5 0.014042 +209.1 0.018723 +212 0.042127 +213.7 0.051488 +214.9 0.107658 +226.8 0.093615 +230 0.032765 +230.9 0.294889 +231.4 0.1217 +233.1 0.051488 +249.1 0.037446 +255.1 0.023404 +256.4 0.018723 +258.8 0.070212 +273.5 0.037446 +274.5 0.046808 +275.6 0.037446 +291.4 100 + +# SampleName = TRIETHYLENETETRAMINE +# InChI = InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2 +# InChIKey = VILCJCGEZXAXTO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -160.42257599997356 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100101010000100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +42.3 2.932551 +44.1 100 +56.2 7.038123 +68 3.225806 +69.8 16.129032 +82.2 0.879765 +83.3 1.466276 +84.5 1.759531 + +# SampleName = Succinylcholine +# InChI = InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 +# InChIKey = AXOIZCJOOAYSMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000101100110100011001011001000101011100011110001111111110010000000000000000000000000000 +43.3 1.533742 +45.3 0.613497 +55 12.883436 +55.5 1.840491 +58.2 21.472393 +58.9 4.294479 +60 2.453988 +65.4 1.840491 +71.1 19.631902 +72.1 11.349693 +72.8 5.521472 +86.2 100 +86.8 0.920245 +99.1 6.134969 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +45.2 1.590106 +77 15.194346 +78.9 1.590106 +91 100 +94.1 2.826855 +95 22.438163 +102.8 1.590106 +105.9 1.236749 +107 9.187279 +108.9 1.060071 +117.1 2.29682 +118.2 3.003534 +119.1 10.600707 +120.8 4.063604 +122.3 5.830389 +123.3 3.533569 +135.7 1.766784 +167.2 1.060071 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.33997199998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +44.6 0.03421 +54.8 0.038771 +59.2 0.266837 +61.2 0.031929 +61.8 0.027368 +69.6 0.059297 +73.1 0.009123 +77.1 2.317148 +78.9 0.114033 +82.5 0.009123 +89 0.118594 +91.1 5.197619 +93 9.834196 +94.1 0.03421 +95 0.447009 +96.7 0.009123 +102 0.072981 +102.9 6.625311 +106.3 0.022807 +107.8 0.009123 +111.3 0.020526 +119.4 0.043332 +121 100 +123.4 0.018245 +138.2 0.202979 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -186.4221280000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 528 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +86.2 3.04878 +130 18.902439 +189.3 13.414634 +241.5 15.853659 +244 4.878049 +259.9 3.04878 +294.4 45.121951 +296.4 1.829268 +321.5 100 +363.5 68.902439 +381.5 18.292683 +528.2 3.658537 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -288.595751999992 +# MSLevel = MS2 +# IonizedPrecursorMass = 584 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +73.6 9.302326 +90 32.55814 +127.7 16.27907 +176.3 32.55814 +218.3 25.581395 +221.5 53.488372 +246.4 58.139535 +263.4 100 +466.9 6.976744 + +# SampleName = Synephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = YRCWQPVGYLYSOX-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +44.8 1.506302 +50.2 0.70704 +55 0.153704 +68.9 0.399631 +72.7 0.491854 +75 0.338149 +81.1 0.245927 +86.2 4.457424 +86.8 0.153704 +89 15.308946 +91.1 9.744851 +93.2 0.430372 +96.1 0.184445 +103.1 0.461113 +105.3 0.430372 +107 1.844451 +109.1 5.471872 +114.5 0.061482 +116.9 0.922226 +118.1 0.215186 +119.1 12.480787 +121.3 4.764832 +123.2 0.768521 +131.9 1.690747 +133.2 1.936674 +133.9 0.215186 +135.1 9.898555 +135.8 2.490009 +150.2 100 +151.2 11.49708 +168.5 0.491854 +174.2 2.428528 +216.2 0.153704 + +# SampleName = Sulindac +# InChI = InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- +# InChIKey = MLKXDPUZXIRXEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -95.51962400001912 +# MSLevel = MS2 +# IonizedPrecursorMass = 357 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000011000000011100100100000100100001000001100001001001011011010000100010000001111000001010100100001110111000110101101111000000000000000000000000000 +62.7 3.539823 +69.3 9.734513 +233.2 100 +234.1 7.964602 +247.5 18.584071 +248.3 29.20354 + +# SampleName = Paromomycin +# InChI = InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1 +# InChIKey = UOZODPSAJZTQNH-IRIMDDDUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -303.5771199999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 616 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +40.5 0.503356 +154 1.845638 +161.2 30.033557 +163.3 31.375839 +178.8 1.174497 +203.3 23.322148 +214.5 0.503356 +226.4 6.375839 +257.4 1.174497 +258.4 1.006711 +266.8 0.838926 +275.5 4.026846 +277.2 1.845638 +283.3 2.348993 +286.4 0.33557 +293.5 60.402685 +295.6 6.040268 +307.6 3.691275 +324.5 42.281879 +387.3 0.838926 +420.6 1.677852 +425.1 1.006711 +438.4 3.691275 +438.9 5.704698 +454.6 1.510067 +455.7 21.14094 +456.5 28.187919 +479.4 3.52349 +496.4 1.174497 +581.2 0.838926 +616.6 100 +638.8 1.174497 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -186.4221280000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 528 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +68.8 21.73913 +71.9 10.144928 +86.1 39.130435 +130.1 10.144928 +263.2 4.347826 +306.4 24.637681 +321.3 100 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -288.595751999992 +# MSLevel = MS2 +# IonizedPrecursorMass = 584 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +162.9 1.295337 +243.3 6.994819 +264.9 2.072539 +323.2 0.777202 +350.2 11.917098 +378.4 2.072539 +378.8 1.295337 +423.7 1.036269 +584.6 100 +585.1 1.813472 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.894527999985257 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +42.8 0.164204 +56.8 0.492611 +65.2 0.492611 +68.8 0.164204 +73.1 0.547345 +81.3 0.383142 +83 0.383142 +88.2 0.383142 +91 0.492611 +92.1 100 +93.2 0.492611 +94 0.437876 +95 0.711549 +99.2 0.60208 +100.9 14.723591 +105 1.149425 +108.1 87.958402 +110.4 1.20416 +119.1 3.612479 +121.4 0.492611 +136.7 0.164204 +137.3 0.164204 +140 0.383142 +142.1 4.542967 +142.9 0.273673 +154.1 0.164204 +156.2 59.1133 +163.1 0.985222 +182.3 0.492611 +190.4 0.766284 +193.6 0.273673 +203.5 0.109469 +221.2 1.915709 + +# SampleName = Paromomycin +# InChI = InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1 +# InChIKey = UOZODPSAJZTQNH-IRIMDDDUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.5 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +42.9 2.517986 +44.2 8.992806 +45 2.517986 +55.1 10.071942 +56.2 16.18705 +58.3 4.676259 +60.2 50.359712 +61.1 3.956835 +68 55.035971 +69 41.366906 +70 22.661871 +72.1 91.726619 +72.9 8.992806 +80.1 70.863309 +80.9 18.705036 +82.3 14.748201 +83 5.755396 +84 100 +85.3 47.841727 +86.3 13.669065 +87 2.517986 +92.1 2.877698 +92.4 1.079137 +94.4 1.798561 +95.4 3.597122 +96.2 30.215827 +97.2 48.201439 +98.2 36.690647 +99 4.316547 +99.4 2.877698 +102 28.776978 +106.7 2.877698 +108.3 30.935252 +109.1 8.273381 +110.2 12.94964 +113 5.035971 +114.4 19.064748 +119.3 1.079137 +123 1.438849 +125.2 18.345324 +126.2 10.071942 +128.2 3.956835 +132 3.23741 +132.7 1.438849 +143.4 1.798561 +144.2 9.352518 +145.1 10.071942 +146.4 4.676259 +151.8 1.438849 +161.1 2.517986 +163.1 15.467626 + +# SampleName = Synephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = YRCWQPVGYLYSOX-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +41.8 4.029304 +45.1 9.157509 +56.2 4.395604 +57.1 4.395604 +64.9 18.681319 +66.9 3.296703 +77.1 71.428571 +78 1.465201 +79.1 22.344322 +80.1 4.761905 +89 7.326007 +90.1 5.128205 +91 40.659341 +91.8 5.860806 +92.4 3.296703 +94.1 4.761905 +103.4 4.029304 +107.2 100 +107.9 14.652015 +109.3 4.761905 +116.3 4.761905 +117.2 3.663004 +117.9 7.692308 +119.3 1.831502 +120.4 5.860806 +130.3 5.494505 +132.7 1.465201 +134 13.919414 +135.1 4.029304 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76533999995354 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +50.2 2.919708 +57.3 26.277372 +58.4 2.919708 +58.9 5.109489 +63.4 7.29927 +66.9 4.379562 +71.2 6.569343 +72.5 3.649635 +73.7 2.919708 +81 12.408759 +83.5 14.59854 +85.4 5.839416 +86.7 4.379562 +89.1 20.437956 +89.8 22.627737 +90.9 7.29927 +92.9 7.29927 +95.1 8.029197 +101 32.116788 +102.2 3.649635 +102.7 3.649635 +105.2 17.518248 +106.8 13.868613 +109.1 8.029197 +111.2 8.029197 +113.5 2.919708 +115.2 3.649635 +118.4 2.189781 +119 9.489051 +120.4 5.839416 +120.9 8.759124 +122.9 16.058394 +125.2 21.89781 +126.8 3.649635 +131.7 9.489051 +135 18.978102 +136.9 3.649635 +148.8 4.379562 +149.4 8.759124 +152.3 100 +159.1 10.218978 +161.3 13.138686 +163.1 13.868613 +177.2 33.576642 +177.7 2.919708 +181 13.868613 +205.2 7.29927 +219.3 4.379562 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.894527999985257 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +58.8 0.478469 +65.2 49.760766 +66.3 0.956938 +72.7 1.076555 +73.3 0.358852 +80.3 19.019139 +91.3 3.947368 +92.1 100 +97.9 0.478469 +99.9 1.196172 +101.1 13.038278 +108.2 47.607656 +142.3 1.913876 +192.3 0.956938 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +57.2 4.265873 +58.3 1.984127 +68.9 0.496032 +71.1 4.017857 +72.2 0.14881 +77.1 0.248016 +79 0.446429 +81 1.488095 +83.2 0.496032 +85 0.595238 +86 0.545635 +91.3 20.833333 +95.4 0.396825 +103.2 0.198413 +107 100 +109.4 2.281746 +119 18.998016 +137.3 55.555556 +145.2 0.396825 +197.5 0.198413 +211.1 0.099206 + +# SampleName = DIMETHYLAMINE +# InChI = InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 +# InChIKey = ROSDSFDQCJNGOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.1252239999991 +# MSLevel = MS2 +# IonizedPrecursorMass = 46 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000010000001000000000000000000100000000010000000000000000000000000110100001010110000000000000000000000000000000 +15.6 1.520913 +17.2 0.475285 +20 0.95057 +25.1 1.330798 +28.4 0.3327 +29.3 0.475285 +30.3 1.520913 +31.1 3.612167 +44.1 0.95057 +44.8 0.3327 +46.2 100 +56.9 0.237643 +88.9 0.3327 +119.1 0.237643 +122.7 0.237643 +136.1 1.140684 +182.8 0.570342 +198.4 0.380228 +223.4 0.807985 +387.5 0.237643 +399.7 0.095057 +503.1 0.237643 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -21.940083999993476 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +36.2 1.152263 +54.3 2.222222 +62 0.493827 +70.6 1.316872 +73.1 0.987654 +76 19.506173 +79.6 0.576132 +94.2 4.115226 +108.1 1.234568 +108.9 6.255144 +126.1 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +40.7 0.027697 +43.3 0.041545 +53.1 0.110788 +55.1 0.110788 +55.8 0.055394 +62.4 0.083091 +66 0.138485 +66.3 0.124636 +69.3 0.041545 +74 3.074366 +76.9 0.637031 +78.8 0.110788 +84.9 0.055394 +88.9 0.124636 +90.1 0.207727 +91.1 18.183077 +93 0.193879 +97 0.041545 +102.8 1.052486 +104.2 0.124636 +104.9 1.01094 +106.4 0.152333 +115.1 18.833957 +116.2 3.074366 +117.1 22.808475 +118.1 100 +120.8 0.041545 +127.2 3.143609 +128 1.426395 +128.5 0.235424 +130.2 10.123252 +130.9 0.581637 +131.9 10.261737 +140.4 0.470849 +141 0.152333 +142 9.001523 +143.2 20.911231 +144.2 6.231824 +146 12.228223 +158.1 0.457 +159.2 1.149425 +160.3 0.166182 +170.3 2.631215 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +65 23.115578 +77.2 49.246231 +80.9 2.512563 +91.2 100 +94 4.020101 +95.2 20.100503 +119 5.025126 +122.3 6.030151 + +# SampleName = Clonidine +# InChI = InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +# InChIKey = GJSURZIOUXUGAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -24.62864799997533 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100110001001100001000100110110001100000111110000010010111011000101001101101011010011101000000000000000000000000000 +44.4 0.041104 +67.7 0.02936 +68.9 0.111568 +71 0.076336 +74.2 0.405167 +81.1 0.093952 +83.4 0.23488 +84.9 0.08808 +90.9 0.980622 +97.3 0.140928 +98.6 0.05872 +106.8 0.041104 +112.2 0.164416 +113.1 0.070464 +119.2 0.281856 +124.9 0.035232 +128.6 0.017616 +135.1 0.046976 +138.9 0.123312 +146.7 0.017616 +151.4 0.052848 +153 0.093952 +157.1 0.08808 +166.4 0.023488 +168.5 0.017616 +169.9 0.23488 +174.1 0.076336 +175.5 0.046976 +177.2 0.05872 +180.2 0.035232 +181.3 0.281856 +186.9 0.052848 +192.1 0.287728 +195.3 0.240752 +212.4 0.287728 +213.1 8.115091 +230.2 100 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -21.940083999993476 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +36.2 50 +81 41.666667 +90.7 25 +94.2 100 +108.6 41.666667 +109.1 83.333333 +126 83.333333 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -21.940083999993476 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +94.3 36.363636 +262.5 100 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +49.9 0.906344 +59.3 1.661631 +68.8 0.755287 +77.8 2.114804 +82.9 0.302115 +89.2 2.870091 +90.9 7.250755 +94.9 1.812689 +100.9 1.057402 +102.9 4.984894 +104.9 3.47432 +106.9 1.661631 +119.2 29.305136 +121 12.386707 +121.4 5.589124 +123.3 42.44713 +133.2 0.906344 +136.1 100 +147 20.996979 +150.3 2.114804 +164 2.265861 +165.2 38.821752 +182.1 10.271903 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -21.940083999993476 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +78.8 100 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914800000702 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +42.9 4.59588 +44.8 0.792393 +45.9 3.011094 +56.3 100 +57.2 19.175911 +69.2 5.229794 +70 12.51981 +74.1 55.942948 +75.2 1.426307 +84.1 2.852615 +84.8 2.535658 +88 2.694136 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.33997199998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +39.2 0.086968 +41 0.194006 +43 0.113728 +44.3 0.040139 +51.1 1.41825 +53.1 0.194006 +55 0.341183 +56.8 0.02007 +62.9 0.040139 +65.1 4.408617 +66.1 0.234145 +66.8 0.167246 +70.5 0.040139 +72.5 0.02007 +74.9 0.073588 +77 100 +78.2 1.371421 +78.9 0.173936 +80.8 0.194006 +82.9 0.033449 +90 0.033449 +91 27.84319 +93.2 2.742842 +94.3 2.468558 +95 6.074391 +101 0.127107 +102 2.107305 +103.2 16.878512 +105.2 0.194006 +111.3 0.160557 +118.9 0.234145 +119.9 0.307733 +121.3 1.445009 +129 0.01338 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +41.3 100 +55.3 56.944444 +59.6 18.055556 +62.9 6.944444 +66.6 8.333333 +68.8 13.888889 +74.2 15.277778 +81.3 81.944444 +82.4 18.055556 +83.9 6.944444 +107.4 4.166667 +109.1 48.611111 +110.3 95.833333 +127.3 86.111111 + +# SampleName = TRIETHANOLAMINE +# InChI = InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 +# InChIKey = GSEJCLTVZPLZKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46933999998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100110000100010000100010000101100000100010001011011000001100000011100001011111010010000000000000000000000000000 +40.9 0.472185 +42.1 2.360927 +43.2 0.885347 +44.1 5.267818 +45 12.439132 +53.6 0.029512 +55.2 0.354139 +56.3 0.354139 +57.3 0.221337 +58.1 0.752545 +59.2 0.132802 +60.2 0.545964 +62.1 0.354139 +68 3.26103 +69.3 0.486941 +70.1 100 +71.8 1.313265 +73 1.387044 +74.1 0.354139 +75.9 0.516453 +78.8 0.118046 +79.8 0.088535 +81.1 0.221337 +83.3 0.368895 +84.1 5.725247 +85.5 0.162314 +86.3 2.892135 +87.2 0.604987 +88.3 45.344548 +94.3 0.28036 +96 0.427918 +96.5 0.059023 +101 0.191825 +102 0.309872 +102.8 0.162314 +106 3.733215 +108.2 0.103291 +112.1 0.191825 +114.2 10.196252 +132.1 12.262063 +133 0.088535 +150.3 4.264424 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.33997199998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +39.2 0.647788 +41.2 0.647788 +51.1 12.622617 +53.1 0.740329 +55 0.536739 +63 0.62928 +65.1 12.159911 +66.1 1.5732 +67 0.351656 +75 0.425689 +75.9 0.351656 +77 100 +78.1 3.294466 +79.1 0.148066 +81 0.259115 +91 17.083102 +93 0.222099 +93.8 0.888395 +94.1 1.980381 +95.2 3.479548 +101.2 0.166574 +102.3 2.276513 +103.1 2.850268 +105.1 0.129558 +119.4 0.259115 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914800000702 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +41.8 6.666667 +43.2 31.111111 +56.2 100 +69.9 46.666667 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.33997199998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +41.3 0.035233 +43 0.158548 +44.9 0.20259 +51.1 0.096891 +55.2 0.660618 +59.2 0.308289 +64.9 0.986523 +71.1 0.061658 +77.1 100 +78 0.722276 +79 0.739893 +80.3 0.035233 +80.9 0.167357 +85 0.079274 +88.7 0.026425 +91 75.548313 +93 37.910684 +94 0.70466 +95 8.905135 +98.6 0.035233 +101.9 2.950762 +102.9 84.893861 +105.1 0.440412 +106.1 0.088082 +109 0.052849 +111.2 0.220206 +112.7 0.026425 +118.2 0.035233 +119.1 0.528495 +119.9 0.731084 +121.3 49.713732 +122.9 0.026425 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.5475479999659 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +46 1.006098 +68.9 1.006098 +71 0.792683 +71.8 0.762195 +73.1 2.195122 +78.8 0.152439 +81.1 3.109756 +90.2 7.987805 +98.9 9.481707 +100.8 0.152439 +105.8 0.182927 +109.7 0.335366 +110.1 0.609756 +117.1 25.518293 +118.6 0.152439 +127.1 100 +133.3 0.243902 +136.3 0.243902 +139.8 0.060976 +141.8 0.091463 +148 0.182927 +151.3 0.213415 +152.2 0.213415 +153.8 0.54878 +160.9 0.213415 +171.2 0.213415 +179.1 0.365854 +179.6 0.121951 +180.2 0.152439 +190.4 0.121951 +196.9 0.152439 +198.3 0.27439 +207.6 0.182927 +226.3 0.884146 +243.2 0.457317 +263.1 0.091463 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +55.9 1.657459 +68.8 0.966851 +72.2 100 +79 3.453039 +81 1.381215 +81.9 0.414365 +84.9 5.662983 +91.3 0.828729 +93 1.79558 +94.9 0.552486 +95.7 0.552486 +107.1 3.453039 +109.1 7.320442 +122.9 0.276243 +124.8 0.690608 +135.3 29.558011 +137.1 0.828729 +138.2 1.104972 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +46.1 1.133501 +56.1 63.287154 +57.1 6.675063 +57.9 1.196474 +60.1 9.256927 +61.3 0.566751 +69 0.755668 +74 100 +84.2 51.63728 +85.1 1.889169 +88.2 2.518892 +102.1 59.06801 +102.8 1.763224 +120.1 5.2267 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914800000702 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +28.7 1.675978 +42.2 1.675978 +45 3.910615 +56.2 100 +57.2 25.698324 +58.5 2.793296 +69.3 8.379888 +70.1 15.083799 +74 17.318436 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +42.2 0.72904 +44.3 0.972053 +45.9 1.944107 +56 100 +57.2 16.403402 +58.1 4.131227 +60.3 8.626974 +74 34.264885 +84.2 9.356015 +84.6 1.215067 +87.7 1.09356 +91.9 0.72904 +102.1 3.523694 +120.3 0.72904 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +40.8 0.040606 +55.1 0.175961 +56.2 1.231727 +60.1 2.801841 +61.4 0.216567 +74 21.940985 +84 3.78993 +84.9 0.703844 +88 1.042231 +102 55.914997 +103.1 2.855983 +120.2 100 + +# SampleName = TRIETHYLENETETRAMINE +# InChI = InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2 +# InChIKey = VILCJCGEZXAXTO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -160.42257599997356 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100101010000100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +44.2 3.274741 +54.8 0.120395 +56.2 0.24079 +60.9 0.553817 +69.9 5.201059 +72 0.264869 +74.2 0.24079 +83.3 0.674211 +84.1 7.103299 +85.2 1.468818 +87 100 +88.1 0.433422 +89.2 0.072237 +104 1.035396 +113.4 9.535276 +115 0.746448 +128.9 0.072237 +130.2 12.858175 +147.1 9.19817 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +67.2 21.73913 +80.8 100 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +44.3 24.489796 +44.9 20.408163 +56 100 +57.1 16.326531 +59 12.244898 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.64468999996552 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +57.1 9.615385 +62.9 57.692308 +67.1 5.769231 +69.2 38.461538 +77.2 76.923077 +81.1 15.384615 +82.9 100 +98.8 11.538462 +108.9 32.692308 +110.8 9.615385 +114 9.615385 +130 7.692308 +154.6 17.307692 +168.9 28.846154 +190.9 5.769231 +195 36.538462 +203 5.769231 +246.3 7.692308 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.17360799997505 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +40.9 0.058178 +42.2 0.049867 +44 0.132979 +55.2 0.664894 +58.1 5.601729 +66.8 0.091423 +69.1 0.390625 +70.2 0.673205 +71.5 1.022274 +72.1 100 +73.9 0.149601 +75.1 0.590093 +76.9 0.074801 +79.2 0.091423 +81.8 0.066489 +83.4 0.199468 +84.2 22.988697 +85.9 0.091423 +91.1 0.099734 +96.8 0.049867 +97.9 0.116356 +102.2 0.099734 +112.1 10.837766 +114.3 0.108045 +127.9 0.124668 +129.4 0.199468 +146.2 0.058178 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -148.5375639999802 +# MSLevel = MS2 +# IonizedPrecursorMass = 315 +# NumPeaks = 130 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +43.9 0.253978 +45.9 0.108848 +55.4 0.279894 +56.1 0.46649 +57.2 0.331727 +58.4 0.513139 +60.1 0.134764 +61.2 0.653087 +62.7 0.020733 +66.9 0.124397 +68.2 0.528689 +69 0.48204 +70 0.114031 +71.2 1.031462 +71.9 0.32136 +73.2 0.212512 +75.1 0.057015 +76.2 0.041466 +77.1 0.067382 +79 0.16068 +80.1 0.124397 +81 8.816669 +82.1 0.679003 +83.2 2.788576 +84.2 5.328357 +85 1.321723 +85.9 0.601254 +87 0.207329 +88.1 3.892604 +89.1 0.48204 +89.8 0.150314 +90.9 0.507956 +92.3 0.057015 +93 0.279894 +94.1 1.218058 +95.1 6.587882 +96.2 0.440574 +97 20.852123 +98 50.603846 +99 1.062562 +100 0.114031 +101 2.912974 +102.1 93.619447 +102.9 0.16068 +104.1 0.103665 +105 0.077748 +105.8 0.368009 +107 6.276888 +108.2 1.549785 +109.3 1.663816 +110.3 14.580418 +111.2 0.62717 +112 0.103665 +113.1 1.337273 +114.2 1.580884 +115.2 1.762297 +116.1 0.088115 +117.2 2.90779 +118 3.270616 +119.4 0.383559 +120.3 0.378376 +121.2 3.052921 +122.3 0.476857 +123.2 0.596071 +124.3 11.366817 +125.1 73.145701 +125.9 0.461307 +127.2 0.487223 +128.1 0.082932 +129 2.866325 +130.1 100 +131.2 0.585705 +131.9 0.787851 +133.2 1.057378 +134.2 0.544239 +135.1 8.075468 +136.2 1.067745 +137.1 0.932981 +138.1 2.58643 +139.1 0.269528 +140.2 0.269528 +141.2 0.046649 +142.2 0.108848 +143 0.103665 +144.1 0.756751 +145.2 0.943347 +146.1 0.8034 +147.2 2.26507 +148.2 9.055098 +149.1 2.420567 +150.2 0.787851 +151.2 0.741201 +151.9 0.570155 +153.1 2.513865 +154.1 0.798217 +155.9 0.020733 +158.1 0.186596 +159.1 0.679003 +159.9 0.65827 +161.3 0.165863 +162.3 0.124397 +163.3 3.913336 +164.3 3.187685 +165.2 9.081014 +166.3 0.139947 +167.3 3.265433 +169.2 0.114031 +170.3 1.948893 +173.1 0.062199 +174.2 0.124397 +174.6 0.077748 +176.1 17.742186 +177.1 7.80594 +178.3 3.218784 +179.2 0.290261 +180 0.124397 +181.2 5.110662 +189.5 0.077748 +191.4 8.547141 +192.2 3.379464 +193.3 1.539418 +194.2 0.570155 +195 0.388742 +196.2 0.202146 +205 0.077748 +205.5 0.072565 +207.3 0.393925 +209.3 0.808583 +223.4 0.8345 +224.5 0.663453 + +# SampleName = 3-(2-AMINOETHYL)INDOLE +# InChI = InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 +# InChIKey = APJYDQYYACXCRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399998045 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001100000100110010000010000011000101001101101011010011101000000000000000000000000000 +38.9 0.755744 +40.9 0.241838 +42.1 0.332527 +51.2 1.14873 +54.3 0.302297 +55.5 0.151149 +59.8 0.060459 +62.9 0.725514 +65 11.245466 +66.2 1.118501 +66.9 2.569528 +67.9 0.241838 +71.9 1.511487 +75.1 1.420798 +76.6 2.206771 +77 39.903265 +78 3.174123 +79.2 0.634825 +79.7 0.211608 +81.2 0.695284 +89 23.730351 +90.2 31.650544 +91.1 100 +93.4 0.513906 +95.1 2.478839 +101.2 5.471584 +101.9 5.290206 +103.2 4.474002 +104.9 0.332527 +114.4 0.725514 +115.3 88.603386 +116.2 17.563482 +117.2 76.511487 +118.3 1.118501 +119 0.362757 +126.1 4.71584 +127.1 12.756953 +128.3 9.189843 +129 2.569528 +130.1 0.665054 +140.2 0.211608 +141.3 1.118501 +142.1 15.114873 +142.9 30.652963 +144.2 2.599758 +145.1 1.14873 +155.6 0.392987 + +# SampleName = Tropine +# InChI = InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8- +# InChIKey = CYHOMWAPJJPNMW-RNLVFQAGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.64009999998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 142 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000000010100000101001110000011001001100010100110001111001000010100010001101010011110110111000000000000000000000000000 +55.2 0.01536 +58.1 0.06656 +60.6 0.0128 +67.1 0.10368 +69.2 0.03072 +70.1 0.03968 +70.3 0.01152 +76.9 0.03584 +80.6 0.0064 +81 0.09984 +83.1 0.08064 +83.4 0.02688 +85.2 0.09472 +86.3 0.01792 +91.1 0.19328 +92.2 0.0192 +93.1 0.91648 +95 0.06656 +96 0.03712 +97.1 0.02304 +98.1 1.24672 +98.8 0.0192 +100.1 0.01408 +107 0.04224 +110.2 0.00384 +111.2 0.1792 +113 0.03712 +124.4 0.33408 +124.8 0.1088 +140.7 0.00768 +142.3 100 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -166.63015200003883 +# MSLevel = MS2 +# IonizedPrecursorMass = 384 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +81.8 0.457404 +114 0.400229 +117 0.114351 +124.3 0.343053 +149 0.228702 +162.3 2.287021 +167.8 0.457404 +176 1.02916 +183.4 0.228702 +197.9 0.571755 +199.4 0.285878 +202 1.143511 +234.4 0.285878 +255.1 0.114351 +279.1 0.171527 +366.2 0.114351 +384.5 100 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.846323999995775 +# MSLevel = MS2 +# IonizedPrecursorMass = 190 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +42.2 33.333333 +43.1 100 +57.2 55.555556 +63.6 22.222222 +67.8 55.555556 +79.3 55.555556 +80.9 44.444444 +94.8 22.222222 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +38.7 5.882353 +43.2 10.92437 +45 11.764706 +55.1 16.806723 +56 3.361345 +57.9 8.403361 +58.4 4.201681 +62.7 2.521008 +67 41.176471 +69 52.941176 +71.3 3.361345 +71.8 19.327731 +72.7 23.529412 +73.9 14.285714 +76.8 5.042017 +79.4 3.361345 +80.8 5.042017 +82.9 17.647059 +85.2 3.361345 +89.1 6.722689 +90.8 3.361345 +94 11.764706 +95.5 5.042017 +96.2 26.890756 +97 6.722689 +99 20.168067 +100.7 3.361345 +104.7 5.042017 +108.2 89.915966 +110.3 64.705882 +112.9 4.201681 +116.5 6.722689 +120.8 5.882353 +122.2 43.697479 +135 57.983193 +137.1 55.462185 +138 47.058824 +145.6 5.042017 +163 100 +181.3 90.756303 + +# SampleName = Tyrosine methyl ester +# InChI = InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1 +# InChIKey = MWZPENIJLUWBSY-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001010000000010001001110000000011001100010000000100011010101110111111111111000000000000000000000000000 +55.1 1.182432 +59 0.844595 +65.1 8.277027 +76.9 5.236486 +79.1 2.702703 +80.8 1.351351 +91.2 100 +93.1 2.027027 +94 2.533784 +107.1 16.722973 +117.1 1.52027 +118.8 2.027027 +121 8.783784 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.12522399998488 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +56.9 0.033086 +67.1 0.040438 +69.2 0.363944 +70.1 0.441144 +71 0.033086 +80.8 0.02941 +84.5 0.040438 +85.4 0.018381 +88.1 0.02941 +95 0.172781 +96.1 0.121315 +97.8 0.191162 +102 0.018381 +103.1 0.341887 +113.3 0.349239 +127.9 0.220572 +129.3 0.124991 +130.1 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.12522399998488 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +69.1 0.252109 +69.8 0.295782 +76.3 0.1866 +79.8 0.031762 +81.1 0.025806 +83.3 0.005955 +94 0.013896 +95.3 0.023821 +95.9 0.123077 +97 0.047643 +98 0.325558 +102.7 0.011911 +112 0.009926 +113.1 0.980645 +128.3 0.011911 +129.1 0.031762 +130.1 100 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -145.16643599995405 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +123.1 1.759553 +138.9 0.075517 +142.9 0.128379 +152.3 0.04531 +157 0.067966 +159.7 0.083069 +160.5 0.052862 +161.3 0.037759 +170.7 0.04531 +174.8 0.04531 +179.4 0.030207 +181.2 0.083069 +190 0.052862 +201.3 0.037759 +211.8 0.04531 +214 0.052862 +218 0.015103 +229.8 0.143483 +230.1 1.910588 +231.6 0.083069 +233.3 0.060414 +238.4 0.030207 +244.5 0.030207 +247.6 0.128379 +257.3 0.037759 +258.5 0.694759 +259.7 0.060414 +261.3 0.928863 +274.7 0.075517 +275.5 0.589035 +276.5 0.762725 +291.4 100 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +41 6.043956 +53.8 0.343407 +55.1 30.357143 +58.5 0.343407 +59.2 21.565934 +60.3 3.296703 +63 2.815934 +72.8 33.791209 +73.9 1.236264 +77 9.065934 +78.3 0.686813 +81 0.961538 +90.9 4.601648 +95.1 1.648352 +109.1 7.692308 +110.1 15.315934 +127 100 +145.4 0.412088 +384.3 0.480769 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.344224000009035 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +42.8 0.363813 +55.2 0.436575 +57.1 0.460829 +68.9 0.800388 +70.9 0.703371 +73.1 1.430997 +74 0.097017 +80.8 0.460829 +83.3 0.485084 +84.4 0.169779 +85.3 0.145525 +87 0.145525 +91.7 0.412321 +94.9 0.121271 +97.2 0.436575 +99.1 0.194033 +99.4 0.072763 +106.9 0.388067 +109.5 0.169779 +111.1 0.266796 +121.3 0.072763 +123.1 0.121271 +129.2 0.097017 +131.1 3.007519 +139.4 0.097017 +142.9 0.654863 +148.8 0.145525 +156.3 0.097017 +157 0.460829 +158.1 1.091438 +170.1 1.018676 +174.1 0.315304 +175.1 46.228474 +186.9 0.072763 +200.7 0.145525 +202.2 100 + +# SampleName = 2,4-Diaminobutyrate +# InChI = InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 +# InChIKey = OGNSCSPNOLGXSM-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.50356000000158 +# MSLevel = MS2 +# IonizedPrecursorMass = 119 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000010101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +23 0.96463 +41.2 4.823151 +43.9 54.340836 +56.3 100 +65 3.215434 +72.7 1.286174 +74.1 8.681672 +84 2.893891 + +# SampleName = 3-(2-AMINOETHYL)INDOLE +# InChI = InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 +# InChIKey = APJYDQYYACXCRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399998045 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001100000100110010000010000011000101001101101011010011101000000000000000000000000000 +60.9 0.006575 +63.3 0.013151 +73.6 0.006575 +82.9 0.029589 +85.1 0.009863 +86.9 0.023014 +89 0.014795 +98.9 0.008219 +99.2 0.004932 +102.4 0.011507 +104.8 0.009863 +110.8 0.023014 +115.1 0.046028 +115.9 0.009863 +117.1 0.161097 +118.2 0.050959 +125.7 0.036165 +126.7 0.072329 +128.9 1.130965 +132.2 0.078905 +143.3 0.210412 +144.1 100 +161.1 38.212812 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.5475479999659 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +39.1 0.348086 +43.1 1.243163 +44.7 0.696171 +46.1 1.740428 +57.3 0.99453 +62.5 0.248633 +68.9 6.613625 +70.9 5.668821 +71.9 2.933864 +73 8.851318 +78.8 0.14918 +81.1 4.326206 +84 1.889607 +84.5 0.298359 +86 0.099453 +89.3 0.248633 +90.2 5.718548 +99 12.580806 +105.3 0.745898 +106.2 0.248633 +109 2.13824 +110 10.044754 +117.3 9.746395 +127.2 100 +137.2 0.348086 +161 0.248633 +204.3 0.198906 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -234.76928799993857 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +166.4 0.130039 +239.4 1.495449 +289.1 2.145644 +290.3 1.072822 +295.4 0.682705 +308.3 1.430429 +311 0.097529 +318.1 0.162549 +323.8 0.195059 +342.8 0.097529 +379.3 0.877763 +395.1 0.195059 +397.3 0.260078 +419.1 0.260078 +454.1 0.097529 +455.7 100 +456.5 0.357607 + +# SampleName = Paromomycin +# InChI = InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1 +# InChIKey = UOZODPSAJZTQNH-IRIMDDDUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.5 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +44.1 0.691776 +56.1 1.921599 +56.5 0.76864 +60 15.833974 +67.9 5.073021 +69.2 3.382014 +70 3.382014 +72.1 42.966949 +73 2.459646 +77.8 0.461184 +80.1 17.217525 +80.8 3.68947 +82.3 2.075327 +83 0.76864 +84.1 46.810146 +85.1 14.911606 +85.9 4.765565 +87.7 0.614912 +90.1 1.383551 +94 0.38432 +95.3 0.691776 +96 13.835511 +96.9 15.295926 +97.9 15.526518 +99.1 2.229055 +99.8 0.461184 +102 11.375865 +107.2 0.691776 +107.9 18.370484 +109 2.382782 +110.2 2.382782 +112.1 0.38432 +114 27.594158 +115.1 1.921599 +116.1 0.922367 +117 0.38432 +122.3 0.922367 +122.9 0.76864 +125.1 34.05073 +126.1 17.294389 +127.2 5.380477 +128.2 1.076095 +128.7 0.614912 +131.1 0.230592 +132.1 1.076095 +132.8 1.306687 +143.3 3.996925 +144.2 19.44658 +145.1 4.458109 +145.6 1.076095 +147.7 0.307456 +151.5 0.461184 +156.1 0.691776 +157.9 0.538048 +161.1 45.119139 +162.1 14.834743 +163.3 100 +167.4 1.921599 +168.9 2.152191 +169.6 0.230592 +173.5 0.538048 +175.6 0.38432 +181.9 0.153728 +185 1.767871 +186.2 1.076095 +187.1 9.454266 +187.6 0.538048 +189.2 0.922367 +190.5 0.38432 +194.2 0.691776 +197.3 0.461184 +198.6 0.845503 +199.5 0.153728 +203.1 17.832437 +204.9 1.152959 +205.3 2.997694 +205.7 0.461184 +211.2 0.76864 +215.9 0.461184 +221.6 0.614912 +222.3 0.538048 +228.3 1.844735 +229.3 2.152191 +241.4 5.149885 +255 0.307456 +257.2 3.458878 +258.6 0.307456 +259.3 4.227517 +271.6 1.921599 +275.8 0.76864 +277.2 0.691776 +289.5 7.378939 +293.5 2.075327 +295.4 5.611068 +307.2 5.764796 +319.4 1.691007 +324.8 0.38432 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.83208799998692 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +41.1 0.763807 +41.9 0.117509 +43.1 15.981199 +51.2 0.058754 +53 0.646298 +54.8 0.264395 +57.2 1.028202 +59 0.20564 +60.6 0.058754 +63.9 0.146886 +65.9 2.673325 +66.9 1.586369 +68 1.762632 +68.8 0.499412 +70.1 0.411281 +71.2 30.317274 +72.9 0.146886 +76.1 1.938895 +77.2 0.940071 +78.1 10.017626 +78.9 2.027027 +80 11.780259 +81 2.967098 +82.1 0.73443 +83.5 0.323149 +85.3 0.499412 +86 0.52879 +86.6 0.293772 +88.3 0.117509 +90 0.411281 +91.1 32.13866 +91.9 6.668625 +93.2 4.347826 +94.2 4.054054 +95 0.969448 +96.1 3.084606 +97 0.264395 +97.9 0.616921 +99 0.146886 +102.5 0.440658 +102.9 5.699177 +104.2 1.850764 +105.2 4.230317 +106 6.521739 +107 6.72738 +108 8.166863 +109.3 1.99765 +109.9 0.470035 +111 0.264395 +112 0.293772 +113.8 0.411281 +115.2 0.675676 +116.1 0.235018 +117.1 5.111633 +118.2 46.445358 +119.1 16.421857 +120.1 6.492362 +121 5.170388 +122.1 0.910693 +123 0.705053 +123.8 1.46886 +125.9 2.996475 +129.1 0.793184 +130.2 5.992949 +131 7.168038 +132 1.057579 +133.2 1.99765 +134.1 2.673325 +135.3 5.904818 +136.1 6.022327 +137.2 0.411281 +139.2 1.116334 +140.3 1.527615 +145 2.144536 +145.9 1.703878 +147.3 16.80376 +148 19.065805 +149.3 15.834313 +149.9 0.646298 +150.4 0.381904 +152.1 0.117509 +159.1 0.323149 +160 2.967098 +163.3 0.705053 +164.2 7.491187 +165.4 1.46886 +166.3 2.849589 +166.6 0.264395 +176.2 1.938895 +177.3 15.834313 +178.3 13.014101 +191.4 0.323149 +194.2 85.017626 +195.2 26.792009 +205.6 0.176263 +212.2 100 +219.6 0.235018 +229.7 0.146886 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +68 0.327439 +71.1 0.196464 +84.9 0.261952 +86.2 0.576293 +103.8 0.104781 +113.4 0.091683 +119 0.144073 +127.2 1.257367 +137 0.117878 +141 0.170269 +153.7 0.641781 +155 0.05239 +156 0.117878 +164.4 0.039293 +168.2 0.183366 +181.3 0.117878 +187.4 0.104781 +192.5 0.065488 +202.3 0.065488 +205 0.078585 +206.1 0.05239 +214.9 0.026195 +217.1 0.065488 +220.2 0.05239 +225.6 0.039293 +236.4 0.117878 +238.5 0.091683 +241.2 0.104781 +242.1 0.641781 +249 0.078585 +252.3 0.05239 +253.1 0.05239 +259.2 0.039293 +259.9 0.065488 +267.1 0.117878 +270.1 0.157171 +285.6 7.596595 +302.6 100 + +# SampleName = Phenoxybenzamine +# InChI = InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1 +# InChIKey = QZVCTJOXCFMACW-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000000000000100110000000010000100110011101110110100010011111000010001000011101101111011110111111000000000000000000000000000 +43.1 4.08805 +55 7.704403 +63.1 0.786164 +69.3 100 +71.2 5.503145 +83.4 3.301887 +83.8 0.786164 +87.9 0.628931 +91.7 1.100629 +99.4 0.786164 +101.9 0.786164 +108.8 0.471698 +111.2 20.440252 +113.3 2.044025 +119.9 5.345912 +121.3 11.006289 +124.8 0.471698 +129.9 1.72956 +143 0.628931 +155.8 2.201258 +183.1 0.786164 +197.2 3.616352 +198.3 2.044025 +228.7 0.471698 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.33997199998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +58.7 0.016351 +61 0.034336 +73.2 0.00981 +77 0.047417 +77.9 2.9431 +79.8 0.019621 +83.3 0.022891 +84.7 0.00654 +88.1 0.039241 +89.4 0.080118 +90.9 0.117724 +93.1 0.318836 +95.4 0.019621 +96.6 0.011445 +99.6 0.076848 +100.5 0.00654 +102.8 0.367888 +106 0.086658 +108 0.027796 +121 100 +138.2 35.815893 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76533999995354 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +67.1 48 +77.8 20 +80.7 40 +91 44 +91.3 44 +93 24 +101 76 +105.3 44 +110 40 +134.2 12 +134.9 100 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -145.16643599995405 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +81.1 0.931388 +110.2 3.787644 +111.1 0.714064 +112 0.093139 +123.2 60.850667 +124.4 0.683018 +143.1 0.838249 +151.1 0.341509 +152.3 0.279416 +152.9 0.124185 +160.4 0.434648 +160.7 0.093139 +181 4.160199 +187 0.24837 +188.2 0.186278 +201.1 3.290903 +202.3 1.73859 +208.4 0.093139 +213 0.49674 +215.3 0.807203 +217.1 0.49674 +217.5 0.279416 +219 0.24837 +227.5 0.217324 +228.2 0.093139 +229.1 4.843216 +230.2 100 +231.1 0.434648 +232.5 0.807203 +233.4 1.521267 +244.9 0.651971 +245.3 2.669978 +246.1 3.973921 +247.5 5.836697 +249 0.217324 +257.4 5.402049 +258.5 8.599814 +259.6 1.024527 +260.3 1.583359 +261.3 47.066129 +275.5 30.487426 +276.5 5.246818 +291.5 98.323502 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +155.7 100 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -276.5745240000115 +# MSLevel = MS2 +# IonizedPrecursorMass = 448 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +109.1 1.833977 +112.2 2.702703 +113.9 0.19305 +117.9 5.791506 +120.2 1.737452 +127.3 6.467181 +142 3.281853 +151.4 0.868726 +160.2 38.127413 +163.2 18.146718 +169.1 0.675676 +205.4 9.266409 +228.3 0.965251 +235.7 0.965251 +254.2 48.648649 +268.5 2.027027 +271.5 92.277992 +272.5 8.590734 +273.4 0.3861 +278.5 1.737452 +289.5 22.586873 +295.5 6.949807 +296.4 8.397683 +313.6 31.081081 +314.7 1.158301 +322.7 95.752896 +331.7 9.84556 +346.3 0.675676 +377.7 0.289575 +413.7 61.969112 +414.4 0.3861 +430.6 100 +431.7 2.509653 +432 0.579151 +448.8 85.23166 +546.1 0.579151 + +# SampleName = Trimethylsulfonium +# InChI = InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 +# InChIKey = NRZWQKGABZFFKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 77 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000100000000000010000001000010100001000000000000000000100000000000000000000000000001000000110000000000100000000000000000000000000000000 +35.7 0.014333 +41.1 0.794937 +59.3 0.169792 +60.2 1.742026 +60.9 0.093717 +61.9 0.867705 +77 100 +78.9 0.018743 +92.6 0.005513 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -89.81804600000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +90 0.151745 +99.7 0.227618 +116.4 0.986343 +128.2 2.731411 +133 1.441578 +145.2 7.814871 +155.1 0.227618 +162.4 2.276176 +163.1 100 +180.2 5.08346 +181.2 2.579666 +291.9 0.379363 +303.3 1.593323 +307.9 0.758725 +325.5 0.834598 +423.4 0.30349 +440.2 0.531108 +583.7 0.379363 +614.6 0.60698 +615.8 0.30349 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.23900399998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 177 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +39.5 0.706215 +51.3 0.706215 +54.2 0.706215 +55.2 2.40113 +64.9 17.372881 +67 11.723164 +74.6 1.129944 +77.1 53.531073 +78 11.723164 +79.2 31.497175 +79.9 3.107345 +81 1.412429 +89 29.519774 +89.9 21.327684 +91 12.99435 +91.9 1.836158 +93.2 3.531073 +94 8.050847 +95.3 5.508475 +102.1 2.259887 +103.2 30.79096 +104.1 17.231638 +105.1 33.898305 +106.3 4.80226 +106.9 4.237288 +107.4 2.683616 +111.5 0.423729 +114 2.824859 +115.3 100 +116.2 13.983051 +117.2 74.435028 +118.1 2.259887 +128.2 2.683616 +130.2 37.711864 +131 13.841808 +132.1 4.943503 +133 16.384181 +140.2 4.237288 +141 5.79096 +142.2 7.627119 +143.3 8.898305 +144.2 3.107345 +145.2 1.412429 +158.2 7.485876 +159.2 8.757062 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 +# InChIKey = OLXZPDWKRNYJJZ-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527599995452 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +54.2 2.60144 +57.3 3.583115 +59.1 0.098168 +69.2 0.179974 +71.1 9.080497 +72.2 0.294503 +72.8 0.507199 +74.9 0.081806 +78.9 1.014398 +80.1 0.13089 +80.8 0.114529 +83.1 0.13089 +85.4 0.098168 +87 0.212696 +88.9 0.229058 +91.1 0.490838 +93.8 0.065445 +95.2 0.196335 +99 0.998037 +100 5.039267 +101 4.744764 +105 1.210733 +107 0.147251 +109 0.376309 +111.5 1.963351 +113 1.259817 +115.2 0.081806 +116.3 0.065445 +117.2 5.611911 +119.1 0.114529 +121.3 0.556283 +122.2 1.194372 +123.2 35.02945 +124.4 0.049084 +129.1 0.91623 +130 1.996073 +133 0.114529 +135.1 0.556283 +136.1 100 +139.4 0.114529 +145.7 0.081806 +149.4 0.147251 +153 0.098168 +157.4 0.081806 +158.4 0.179974 +163 0.114529 +165.3 0.147251 +166.4 0.768979 +175.1 6.25 +176.4 0.114529 +179.3 0.343586 +181.1 0.032723 +184 0.310864 +184.7 0.163613 +189.2 0.310864 +191.5 0.278141 +199.3 0.65445 +203.5 0.39267 +207.2 0.212696 +217.3 1.897906 +220.1 0.294503 +235.3 7.509817 +252.2 3.043194 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 +# InChIKey = BLJRIMJGRPQVNF-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.1876279999792 +# MSLevel = MS2 +# IonizedPrecursorMass = 317 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +56.4 0.009008 +57.2 0.119359 +74 1.606462 +80.5 0.002252 +85.9 0.021019 +99.8 0.006005 +103.7 0.002252 +104.9 0.005255 +112 0.012011 +113 0.009008 +114.6 0.003753 +120.3 0.001501 +130.2 1.444314 +131.1 0.01051 +143.3 0.006005 +144.1 0.015014 +152.7 0.003753 +156.7 0.006005 +158.2 0.161397 +166.1 0.006756 +171.8 0.01126 +172.2 0.012011 +175.2 0.075068 +183.1 0.051046 +188.2 1.917995 +197 0.033781 +200.3 0.012762 +201.4 0.007507 +202.1 0.004504 +205.1 0.004504 +209.2 0.032279 +214.1 0.009759 +219.6 0.006005 +225.1 0.008258 +226.9 0.005255 +232.3 0.057052 +240.4 0.007507 +241.3 0.015764 +243.3 0.679368 +244.3 7.325917 +258.5 0.006005 +259.2 0.009759 +261.2 61.959883 +282.2 0.006005 +299.5 0.073567 +300.5 0.014263 +317.5 100 +477.5 0.003753 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -89.81804600000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +128.1 1.212121 +133.1 4.121212 +145 1.090909 +162.2 0.606061 +163.1 100 +180.1 9.333333 +181.2 7.636364 +206.4 0.848485 +207.4 1.333333 +244 0.606061 +261.1 0.848485 +269.5 0.606061 +299.6 0.606061 +302.2 0.848485 +303.6 1.333333 +308.1 1.212121 +315.3 0.969697 +325.8 12.969697 +334 0.848485 +363.6 0.848485 +387.5 1.333333 +405.7 0.606061 +423.5 74.060606 +615.3 0.969697 +712.7 0.727273 +713.6 0.606061 + +# SampleName = Specitinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 +# InChIKey = UNFWWIHTNXNPBV-WXKVUWSESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.62710799996694 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +94.5 0.113058 +100 0.339175 +110.2 0.169587 +114.9 0.339175 +116.1 0.791408 +117.1 0.452233 +131.8 0.960995 +133.2 0.734878 +140 0.395704 +150.4 0.282646 +152.9 0.62182 +157.9 0.62182 +170.8 0.113058 +175.1 0.508762 +176.1 2.091577 +180.4 0.169587 +185.3 1.356699 +185.9 1.413228 +189.4 1.30017 +197.6 0.452233 +203.6 0.452233 +241.3 0.508762 +242.2 2.148106 +260.3 0.734878 +304.3 0.282646 +316.7 1.074053 +333.7 100 + +# SampleName = Sanguinarine +# InChI = InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1 +# InChIKey = IUMDBPMWPHHBDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.01034809075782 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001001000000010100000001001010010001000100110000001111010000000000011010001110101011011111111111000000000000000000000000000 +81.9 0.018252 +120.5 0.013689 +131.7 0.03194 +134.3 0.09582 +134.9 0.018252 +149.9 0.036503 +151.9 0.018252 +156.3 0.018252 +168.4 0.132323 +177.9 0.022814 +183.1 0.027377 +191.6 0.036503 +203 0.013689 +210.1 0.009126 +213.2 0.018252 +217.5 0.09582 +225 0.059317 +227 0.013689 +232.8 0.018252 +234.3 0.036503 +241.6 0.09582 +243.4 0.036503 +255.4 0.104946 +256.1 0.469976 +270.3 0.022814 +272.5 0.501916 +282 0.013689 +297.3 0.041066 +299.2 0.018252 +315.6 3.613798 +332.6 100 + +# SampleName = TRIETHANOLAMINE +# InChI = InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 +# InChIKey = GSEJCLTVZPLZKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46933999998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100110000100010000100010000101100000100010001011011000001100000011100001011111010010000000000000000000000000000 +41.2 2.762681 +42.2 10.416667 +43 2.762681 +44.1 24.230072 +44.9 57.518116 +55.1 2.536232 +56.2 2.219203 +57.3 1.041667 +58.1 1.403986 +59.1 0.271739 +60.3 0.452899 +68.2 8.967391 +69 0.407609 +70 100 +72.2 1.630435 +74.2 2.355072 +77.2 0.498188 +79.7 0.181159 +84.3 1.358696 +86.1 1.313406 +87.4 0.317029 +88.1 10.643116 +96 0.498188 +102.3 0.181159 +103.4 0.181159 +106 0.407609 +106.5 0.317029 +112.1 0.13587 +113.9 0.860507 +131.7 0.271739 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.64468999996552 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +68.7 100 +84.4 75 +95.6 62.5 + +# SampleName = TRIFLUOPERAZINE +# InChI = InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 +# InChIKey = ZEWQUBUPAILYHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -171.57942799997272 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000000000000000010000000000000001000111000110100001000010110001110001100110101110010011000011011000101101101001011010111101000000000000000000000000000 +70.1 0.015911 +96.1 0.010938 +98 0.010441 +111.2 0.064636 +113.1 0.809447 +120.7 0.001989 +124.1 0.00348 +137.2 0.007458 +139.1 0.062648 +141.2 3.165693 +142.3 0.002983 +149.2 0.096955 +152.2 0.00895 +159.9 0.005469 +167.3 0.045245 +177.3 0.001989 +185.2 0.021877 +203.5 0.025855 +219.8 0.007458 +238.9 0.001989 +244.2 0.005469 +248.3 0.007458 +257.6 0.001989 +262.3 0.02138 +264.2 0.004972 +275.3 0.002486 +275.7 0.002486 +279.6 0.015911 +280.3 0.08005 +283.3 0.138222 +288.2 0.007955 +308.5 0.110876 +319.7 0.003978 +331 0.003978 +346 0.001492 +348.2 0.043754 +353.7 0.001989 +359.3 0.00895 +368.5 0.212306 +388.6 0.145681 +390.4 0.00348 +391.3 0.00895 +408.7 100 + +# SampleName = Specitinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 +# InChIKey = UNFWWIHTNXNPBV-WXKVUWSESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.62710799996694 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +101.2 0.159898 +103 0.351775 +115.7 0.159898 +131.9 1.119284 +133 2.270547 +153.1 0.255836 +176 1.471059 +193.3 0.895427 +201.2 0.127918 +233.3 0.223857 +234.1 0.319795 +243.1 0.447713 +256.4 0.191877 +260.1 0.191877 +297.2 0.159898 +299.1 0.095939 +315.6 0.255836 +316.4 4.892869 +333.6 100 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -89.81804600000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +69.8 8.62069 +72.1 6.034483 +74 17.241379 +82.2 87.068966 +84.1 24.137931 +98.5 4.310345 +100.1 50 +101.8 3.448276 +103.7 1.724138 +117 6.034483 +127.3 6.034483 +128.2 100 +145.3 12.068966 + +# SampleName = Specitinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 +# InChIKey = UNFWWIHTNXNPBV-WXKVUWSESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.62710799996694 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +68.8 18.487395 +70 15.12605 +72.1 31.932773 +72.8 11.764706 +74.1 17.647059 +81.1 8.403361 +82 12.605042 +84.2 8.403361 +85.2 22.689076 +86 21.008403 +87.9 14.285714 +94.2 28.571429 +95.1 5.042017 +96.3 10.084034 +96.5 2.521008 +98 100 +99 45.378151 +100.3 38.655462 +101.9 5.882353 +107.3 3.361345 +109.3 21.008403 +110 12.605042 +112.1 62.184874 +114.1 17.647059 +115.9 35.294118 +121.3 10.084034 +122.2 32.773109 +123 6.722689 +128.3 11.764706 +130 6.722689 +134 6.722689 +134.7 6.722689 +138.1 6.722689 +139 5.882353 +140.4 45.378151 +142.2 7.563025 +152.2 2.521008 +153.2 5.042017 +158.3 16.806723 +162.5 5.042017 +171.8 6.722689 +189.1 11.764706 +207.5 11.764706 +238 5.882353 +257.8 1.680672 +262.9 2.521008 +286.6 3.361345 +333.5 5.882353 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +29.1 6.47482 +37.5 4.316547 +39 7.913669 +41.1 3.597122 +42 18.705036 +43.3 6.47482 +43.8 3.597122 +45.1 10.071942 +55.2 100 +56.2 63.309353 +57.3 89.928058 +59 7.913669 +72.1 13.669065 +128.4 10.071942 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +38.9 0.374415 +42.6 0.187207 +43 0.374415 +43.9 0.436817 +45.2 0.530421 +53.1 0.873635 +54.5 0.24961 +55.2 73.26053 +56 0.686427 +57.1 8.861154 +58.3 0.156006 +59.2 3.057722 +72.1 100 +83 4.149766 +84.7 0.124805 +89.6 0.093604 +101 0.873635 +118 0.187207 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.81210399996985 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +42.9 0.749064 +55.4 2.372035 +56 0.749064 +68.2 0.873908 +69 2.621723 +70 2.621723 +72.9 4.494382 +73.9 6.491885 +75.9 0.749064 +80.8 5.36829 +85.1 1.498127 +91.3 0.749064 +91.8 29.088639 +94.3 1.373283 +95.1 0.998752 +95.9 4.619226 +96.8 2.621723 +97.9 0.749064 +99.2 0.749064 +103 0.749064 +105.1 1.997503 +107 2.496879 +107.9 0.749064 +109 0.998752 +112.4 0.749064 +113.4 100 +114 3.870162 +115.1 0.873908 +117.1 1.248439 +119 1.373283 +120.5 0.499376 +134.8 1.622971 +135.8 2.122347 +137.4 7.365793 +146.5 0.62422 +149.1 0.998752 +152.4 1.248439 +153.8 0.499376 +156.9 0.499376 +160 0.998752 +213.1 0.249688 +228.4 1.373283 + +# SampleName = 5'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = XGYIMTFOTBMPFP-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527600001136 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010110011100010010011110010001000010100001001110011100010101010100111010101110001111111111000000000000000000000000000 +36.3 0.117288 +43.1 1.290171 +45 0.516068 +54.9 0.281492 +57.3 5.11377 +58.8 0.328407 +66.8 0.140746 +68.3 0.140746 +69 0.821018 +71.1 3.166784 +72.1 6.521229 +73.2 4.175463 +76.9 1.149425 +79.1 16.608023 +81.1 0.30495 +83.1 0.375323 +85.3 0.211119 +90.7 0.328407 +93.3 0.187661 +94.3 0.891391 +95.1 0.351865 +96.8 0.070373 +101.1 0.351865 +101.4 0.211119 +103.3 0.164204 +105.1 3.612479 +109.4 0.680272 +111.1 0.140746 +114.1 3.870514 +117.1 0.140746 +119.2 4.949566 +120.9 0.211119 +123.2 3.330988 +130.8 0.093831 +136.1 100 +136.9 0.281492 +179.6 0.164204 + +# SampleName = (2R,3S)-2,3-Dimethylmalate +# InChI = InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1 +# InChIKey = WTIIULQJLZEHGZ-AWFVSMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.09942000000024 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000010000000000000000000000100000000001001000010000100110000010010010100101100010000000000000000000000000000 +43 17.857143 +44.8 8.163265 +52.8 2.040816 +59 2.040816 +60.9 53.061224 +67.7 8.673469 +69.3 3.571429 +70.9 100 +77.7 2.040816 +82.4 7.142857 +83.9 13.77551 +84.9 30.612245 +86.3 1.020408 +99.3 6.632653 +102.2 4.591837 +105.9 1.020408 +110.2 4.591837 +113.2 18.877551 +117.3 6.632653 +118 2.55102 +145.8 2.040816 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -143.7694679999879 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +41.2 0.881133 +43 0.12094 +55.3 0.259157 +57.2 20.214236 +64.9 0.138217 +66.9 0.932965 +67.9 0.328265 +69.2 6.219765 +69.9 0.48376 +74 0.276434 +76.9 3.299931 +78 0.051831 +79.1 7.39461 +80 0.276434 +81.1 1.779544 +82.3 1.796821 +84.2 4.077402 +87 0.190048 +88.3 0.155494 +91.1 2.384243 +91.9 1.796821 +93.2 0.24188 +94.2 0.224603 +95.3 0.397374 +96.1 0.345543 +97.1 1.451279 +106.2 1.641327 +107.1 100 +108.2 1.105736 +109.3 4.612992 +110.2 9.070491 +110.9 0.207326 +116.1 0.863856 +116.9 0.259157 +117.9 0.155494 +123.2 0.587422 +124.1 0.673808 +125.2 44.004838 +133.1 0.24188 +134 2.055978 +135.1 5.148583 +136.7 0.155494 +151.4 0.086386 +152.2 13.57982 +165.1 0.172771 +166.4 0.276434 +209.2 0.12094 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -100.38043200000857 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +41.1 30.342785 +42.2 0.655946 +43.2 0.825222 +54.5 0.105798 +55.1 10.939484 +57.3 98.539992 +62.9 0.148117 +65.2 1.248413 +67.3 4.316547 +69 100 +70.1 33.622514 +72.9 0.44435 +75.1 1.629285 +76.1 2.242912 +77.2 10.029623 +81.8 0.232755 +83.2 0.761744 +85 0.148117 +86 0.148117 +86.6 0.126957 +91 6.601777 +93.2 5.903512 +94.1 4.380025 +95 0.550148 +96 0.190436 +98.3 0.169276 +99 39.779941 +100.7 0.211595 +102.4 0.380872 +102.8 0.592467 +105.1 0.973339 +107 0.825222 +109.4 0.253915 +110.2 1.079137 +111.3 25.983919 +113.2 11.214558 +119.3 1.925518 +120.3 1.735083 +121.4 0.486669 +125.2 0.994499 +127.1 24.248836 +127.9 0.402031 +129.1 15.7427 +131 0.380872 +133 0.148117 +137 0.275074 +138 0.232755 +139.1 0.867541 +141.1 14.240372 +143 0.253915 +145 0.126957 +146.9 0.719424 +155.1 3.70292 +175.5 1.121456 +178.8 0.042319 +190 0.084638 + +# SampleName = Sulindac +# InChI = InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- +# InChIKey = MLKXDPUZXIRXEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -95.51962400001912 +# MSLevel = MS2 +# IonizedPrecursorMass = 357 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000011000000011100100100000100100001000001100001001001011011010000100010000001111000001010100100001110111000110101101111000000000000000000000000000 +141 1.732102 +143.2 0.692841 +165.4 0.692841 +182.5 1.270208 +201.1 4.387991 +210.1 12.471132 +237.3 0.34642 +241.9 0.692841 +249.4 0.230947 +259.5 0.461894 +297.2 1.154734 +311.3 1.847575 +313.8 0.577367 +340.3 1.270208 +357.6 100 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.90187999997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +70.8 0.076456 +83.1 0.03345 +91.3 0.028671 +101.2 0.019114 +102.4 0.023893 +105 0.043007 +113 0.334496 +114.2 0.296268 +119.3 0.014336 +120.7 0.076456 +123.1 0.841019 +124 0.458738 +137 0.023893 +138.8 0.028671 +153.3 0.014336 +155 0.114684 +157.3 0.019114 +159.1 0.043007 +171.2 5.18469 +176.9 0.066899 +181.3 0.023893 +186.8 0.023893 +189 0.052564 +193.3 0.076456 +197.2 0.019114 +198.8 0.014336 +203 0.043007 +207.1 0.086013 +216.8 0.028671 +218.5 0.038228 +221.5 0.277154 +235.2 0.114684 +236.2 1.438333 +253.4 100 +254.3 0.09557 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +22.5 0.050163 +49.8 0.200652 +55.1 8.168213 +57 0.125408 +59.1 0.802608 +61.2 0.041803 +69.6 0.025082 +71.5 1.337681 +72 100 +72.9 0.091966 +73.8 0.041803 +83.3 4.96614 +90.3 0.217373 +100.1 0.209013 +101 3.561575 +118 1.780788 +147.2 0.117047 +151.6 0.083605 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -100.38043200000857 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +41 6.311806 +42 0.054938 +43.2 0.341839 +55 1.281895 +57.2 40.062263 +59 0.08546 +62.9 0.054938 +65.1 0.079355 +67.1 1.788548 +69.1 100 +70 12.971554 +70.9 0.054938 +72.8 0.04273 +75 0.256379 +76.1 2.173117 +77.1 1.764131 +78.9 0.030521 +82 0.109877 +83.4 0.769137 +84.4 0.08546 +85.2 0.195336 +86.3 0.067147 +87.4 0.097668 +89 0.079355 +91 0.976682 +93 1.574899 +94.2 0.634843 +95 0.195336 +97.2 0.030521 +99 5.445001 +101.2 0.030521 +102.8 0.921743 +105 0.439507 +106.9 0.421194 +109.2 0.109877 +110 0.695886 +111.1 4.578196 +113 6.140886 +114.9 0.115981 +117.5 0.061043 +119.2 0.531071 +119.9 0.451715 +121.2 0.280796 +125.3 0.317422 +127.1 18.227323 +128.1 0.115981 +129 15.846661 +132.1 0.067147 +133.2 0.384568 +135.4 0.04273 +137.2 0.08546 +138.1 0.103772 +139.3 0.24417 +141 20.60188 +142.9 0.128189 +144.3 0.250275 +146 0.238066 +146.9 0.37236 +151.3 0.04273 +153 0.146502 +155.2 7.288487 +161.4 0.872909 +162.1 0.158711 +169.2 0.054938 +171.2 0.128189 +175.1 0.311317 +179.1 0.109877 +190.2 0.531071 +195.5 0.018313 +197.3 1.843487 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +15.5 0.652174 +39.2 1.956522 +42.3 2.282609 +43.2 1.956522 +44.1 2.282609 +45.1 3.369565 +53.3 3.586957 +55.2 100 +56.2 10.652174 +57.2 47.173913 +59.1 5.76087 +61.7 0.543478 +70.1 0.326087 +72.1 34.891304 +83.2 1.304348 +643.7 0.217391 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.90187999997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +39 0.071439 +55.2 0.785827 +57.2 0.400057 +58.1 0.142878 +69 0.071439 +71.1 16.902415 +71.9 0.714388 +79.2 0.600086 +80.3 0.457208 +83.1 3.443349 +85.1 18.01686 +93.3 0.085727 +95.2 0.25718 +96.4 0.042863 +97.9 0.057151 +99 0.114302 +101.1 2.471782 +104.2 0.042863 +105.1 0.114302 +107.1 0.157165 +114 1.84312 +116.9 0.400057 +118.8 0.071439 +122.9 1.157308 +123.5 0.485784 +124.4 0.228604 +127.9 0.82869 +171.3 100 +180 0.114302 +253.4 0.228604 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -290.4336959999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +95.7 0.041992 +105.1 0.151172 +110.2 0.050391 +112.2 0.025195 +120.6 0.041992 +122 0.109179 +133.2 0.176367 +133.8 0.193164 +135.2 0.15957 +137.3 0.075586 +139.2 0.050391 +150.1 2.880658 +151.1 0.125976 +163.3 0.184765 +165.2 100 +175.2 0.041992 +177.5 0.184765 +188 0.016797 +194.1 0.050391 +218.2 0.092383 +219.9 0.033594 +233.3 0.184765 +234.3 0.142773 +239.4 0.436718 +243.2 0.067187 +260.5 3.359368 +261.4 0.755858 +264.4 0.260351 +269 0.041992 +291.2 0.092383 +303.6 25.035693 +317.9 0.041992 +386.7 0.167968 +428.6 0.050391 +455.6 99.134963 + +# SampleName = Diethyl-2-phenylacetamide +# InChI = InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 +# InChIKey = UXDAWVUDZLBBAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -138.29016399998295 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000001011101011000010000001001000001000001000111001111010111111000000000000000000000000000 +41.1 0.268336 +44 3.935599 +46 0.670841 +55.2 0.223614 +63 0.313059 +65.1 5.858676 +72.2 8.989267 +74.1 2.728086 +76.6 0.313059 +77.1 1.9678 +78.4 0.49195 +80.6 0.178891 +83.3 0.313059 +85.5 0.134168 +91.1 100 +102.3 0.134168 +117.2 0.536673 +128.6 0.223614 +141.4 0.581395 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -290.4336959999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +44.2 0.118383 +57.9 1.944867 +70 0.202943 +72.9 0.050736 +79.1 1.386775 +79.8 0.186031 +80.8 0.253678 +84.3 0.811771 +86.4 0.575004 +90.2 0.135295 +91.1 0.575004 +93.3 0.219855 +95.3 0.524269 +96.3 1.505158 +103.3 1.927955 +105.1 9.75816 +107 1.52207 +108.2 0.35515 +109.1 0.321326 +109.9 0.473533 +115.3 0.27059 +116.9 0.219855 +118.1 1.200744 +119.3 0.659564 +120.2 1.538982 +121.2 1.200744 +122.2 1.572806 +123.1 0.54118 +123.8 0.236766 +131 0.405885 +132.2 0.152207 +133.1 6.17284 +134.1 4.684593 +135 7.305936 +136 0.659564 +137.2 0.930154 +138.1 0.591916 +139.2 0.710299 +145.4 0.067648 +146.8 0.101471 +148.9 0.693387 +150.4 45.763572 +151.2 4.194148 +152.4 0.405885 +163.2 0.439709 +164.2 0.338238 +165.2 100 +175.5 0.27059 +175.9 0.152207 +177.4 3.906646 +179.4 0.219855 +186.1 0.219855 +187 0.202943 +190.2 0.304414 +191.4 0.62574 +194.4 0.152207 +197.1 0.236766 +201.3 0.338238 +202.3 0.304414 +203.2 0.507357 +204.6 0.35515 +212 0.101471 +213.1 0.135295 +214.5 0.236766 +216.4 0.321326 +217.4 0.744123 +218.6 1.944867 +228.3 0.372062 +229.3 0.152207 +233.3 0.439709 +243.2 0.490445 +245.4 0.794859 +260.4 4.769153 +261.5 0.963978 +261.8 0.067648 +303.6 3.652968 +455.3 0.050736 + +# SampleName = 3,3',5-Triiodothyronine +# InChI = InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +# InChIKey = AUYYCJSJGJYCDS-LBPRGKRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 202.67213599993283 +# MSLevel = MS2 +# IonizedPrecursorMass = 652 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011011100010010000110011110101110111111011111000000000000000000000000000 +117 1.544402 +147.4 1.544402 +159.7 1.158301 +197.3 4.247104 +198.2 5.405405 +210.4 2.316602 +224.5 8.494208 +225.4 12.355212 +226.1 5.405405 +233.2 4.247104 +254.4 10.810811 +287.1 6.563707 +287.4 2.316602 +288.2 1.544402 +307.6 0.772201 +323.5 3.861004 +325.2 9.266409 +334.3 1.158301 +335.1 1.930502 +350.7 3.474903 +352.7 4.633205 +358.8 1.158301 +363.1 2.702703 +380.8 1.158301 +386.5 1.544402 +438.2 4.633205 +448.7 3.088803 +451 18.146718 +451.6 14.671815 +462.6 5.405405 +463 5.019305 +463.6 3.088803 +465.9 7.335907 +466.3 8.494208 +478.6 15.830116 +479.1 78.764479 +507.8 6.177606 +508.3 5.791506 +592.7 19.305019 +605.3 6.177606 +606 100 + +# SampleName = Trimethylamine N-oxide +# InChI = InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 +# InChIKey = UYPYRKYUKCHHIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000001000000000100000010010100000000000000001000000110000001010110010000000000000000000000000000 +44.7 0.247389 +58.1 93.128092 +59.1 100 +60.3 0.137438 +61.3 0.17867 +76.1 31.981858 +92 0.068719 +124.8 0.192413 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.03458409068435 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +38.9 0.049536 +42.2 1.506708 +54.1 0.412797 +55.9 0.012384 +64.8 0.04128 +65.6 0.012384 +68.8 0.30547 +72.4 0.06192 +78.1 0.074303 +80.2 4.726522 +81.2 53.684211 +82.4 0.070175 +85.2 0.173375 +86 0.024768 +92.3 0.066047 +93.1 0.169247 +95.2 0.800826 +96.2 0.037152 +96.9 0.037152 +98 0.103199 +99.2 0.334365 +105.1 0.107327 +108.8 0.016512 +113.2 4.06192 +113.8 0.449948 +121.3 0.123839 +122.2 100 +123.3 0.074303 +124.1 0.024768 +126.2 3.294118 +130.5 0.024768 +131.1 0.049536 +139.3 0.024768 +144.2 24.615067 +164.3 0.012384 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -145.16643599995405 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +67.8 0.563557 +69.3 0.25047 +74.9 0.313087 +81.1 11.208516 +83.2 0.500939 +91.7 0.500939 +96.8 0.814026 +98.7 0.187852 +106 1.064496 +109.2 0.876644 +110.2 59.110833 +111.3 8.077646 +120.1 1.94114 +123.1 100 +124.1 6.449593 +130.4 0.187852 +135.1 0.939261 +137.4 1.064496 +143 0.563557 +144.9 0.500939 +146.2 0.500939 +147.9 1.815905 +149.4 2.066374 +151.1 3.005636 +156.2 0.438322 +156.6 0.187852 +158.1 0.500939 +160 1.001879 +160.9 1.189731 +161.5 0.25047 +165.2 0.563557 +166.9 0.25047 +168.8 0.187852 +171 0.876644 +173.2 0.688791 +174.3 2.442079 +175.1 0.688791 +175.9 0.563557 +181.1 4.320601 +186.2 1.127113 +187.1 7.075767 +188.1 0.688791 +190.1 0.939261 +191.2 2.442079 +196.2 0.313087 +199.5 1.69067 +200.4 3.256105 +201.2 20.03757 +202.4 7.075767 +203 0.814026 +212.1 0.688791 +213.4 1.94114 +214.4 0.814026 +215.1 4.195366 +216.3 1.314966 +217.2 1.94114 +217.7 1.628053 +219.1 0.876644 +227.3 0.375704 +228.3 0.563557 +229.3 33.625548 +230.4 75.516594 +231.4 1.127113 +232.3 8.20288 +233.3 18.534753 +240.5 0.563557 +241.5 0.626174 +244.4 1.502818 +245.3 14.151534 +246.5 5.948654 +247.3 8.015028 +257.4 35.879775 +258.3 1.377583 +259.4 6.825297 +261.4 67.376331 +275.5 48.904195 +291.4 3.506575 + +# SampleName = 3,3',5-Triiodothyronine +# InChI = InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +# InChIKey = AUYYCJSJGJYCDS-LBPRGKRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 202.67213599993283 +# MSLevel = MS2 +# IonizedPrecursorMass = 652 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011011100010010000110011110101110111111011111000000000000000000000000000 +146.7 0.137678 +203.6 0.137678 +280.1 0.413034 +523.3 0.275356 +575.9 0.275356 +592.2 0.367141 +605.9 1.743919 +609.1 0.091785 +634.9 0.367141 +652.3 100 + +# SampleName = SUBERIC ACID +# InChI = InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +# InChIKey = TYFQFVWCELRYAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.4849279999953 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +62.4 1.457726 +73.8 0.58309 +77.8 1.311953 +78.3 1.166181 +79.2 2.040816 +83 11.078717 +85.1 0.437318 +88 1.311953 +98.3 0.728863 +100.2 97.084548 +101 0.728863 +106.9 2.478134 +114.8 1.020408 +120.9 6.268222 +122.4 2.915452 +129.7 2.186589 +140.3 8.017493 +142.8 4.51895 +156.9 12.244898 +158.2 100 +175.1 26.530612 + +# SampleName = Tetrahydropalmatine +# InChI = InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 +# InChIKey = AEQDJSLRWYMAQI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -185.63428000004478 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000110110001001001110000100110011111000000011011011111111011011111111111000000000000000000000000000 +86.3 0.003834 +87.3 0.0023 +112 0.005367 +127.3 0.0023 +130 0.101982 +132.5 0.003067 +133.8 0.001534 +135.2 0.004601 +138.1 0.009201 +141 0.004601 +147 0.004601 +148 0.005367 +150.3 0.022237 +151.2 0.027604 +152.3 0.006134 +155.9 0.003834 +165.2 0.605759 +174.1 0.005367 +176.1 0.009968 +177.3 0.028371 +178.1 0.006134 +188.5 0.005367 +189.2 0.013035 +190.4 0.132653 +191.2 0.023003 +192.4 4.310854 +200.4 0.009201 +204.4 0.041406 +221.1 0.003067 +221.7 0.0023 +226.1 0.018403 +227.7 0.0023 +249.5 0.037572 +293.4 0.006901 +296.7 0.006901 +307.2 0.004601 +308.5 0.063643 +313.2 0.004601 +313.5 0.008435 +322.4 0.010735 +323.3 0.009201 +324.6 0.04524 +326.2 0.003834 +327.9 0.037572 +339.2 0.110417 +340.5 0.023003 +341.6 0.069777 +354.2 0.005367 +356.7 100 +357.6 0.033738 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -145.16643599995405 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +59.8 0.241546 +68.1 4.830918 +77 1.207729 +78.6 0.241546 +81 43.719807 +83.2 4.10628 +85.1 0.362319 +91.1 0.603865 +94.2 0.724638 +94.9 0.483092 +96.9 1.086957 +103.2 0.362319 +106.1 4.468599 +109.1 4.10628 +110.3 76.570048 +111.3 11.956522 +114.2 0.603865 +117.9 1.207729 +120 2.536232 +121.4 0.603865 +123.3 100 +124.2 6.642512 +131.2 1.570048 +132.4 0.603865 +135.1 4.589372 +136.3 0.724638 +137.1 5.555556 +142 1.932367 +146.3 3.502415 +147.2 2.05314 +148.1 3.743961 +149 7.729469 +151.2 5.917874 +154.3 0.483092 +154.9 0.724638 +155.9 1.690821 +157.2 0.966184 +158.3 0.966184 +159.2 1.811594 +160.3 2.294686 +161.4 4.830918 +162 4.227053 +162.9 0.845411 +170.1 3.743961 +172.4 1.811594 +174.4 7.850242 +175.5 3.381643 +177.2 0.483092 +180.9 0.966184 +184.3 2.05314 +185.3 3.019324 +186.1 3.985507 +187.3 12.318841 +189.3 2.536232 +190.3 4.589372 +191.6 3.26087 +197.4 1.086957 +198.2 1.449275 +199.5 2.536232 +201.2 23.429952 +203.3 2.294686 +212.1 0.966184 +212.4 1.207729 +213.2 2.898551 +215.4 6.15942 +216.5 2.536232 +217.1 3.502415 +218.4 1.449275 +226.9 0.724638 +228.7 1.811594 +229.2 26.811594 +230.1 6.763285 +231.3 12.318841 +232.3 18.84058 +233.5 16.062802 +243.3 1.690821 +245.5 13.405797 +247.2 1.086957 +255.1 2.898551 +257.4 19.323671 +259.3 9.661836 +261.3 12.560386 +275.6 8.937198 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +57.4 0.656168 +59.2 1.181102 +61.1 1.706037 +63 5.11811 +69 1.44357 +72.2 5.511811 +73.1 4.593176 +75.2 0.787402 +77.1 4.593176 +80.8 1.312336 +89 7.086614 +89.7 4.068241 +90.8 0.393701 +97.2 2.887139 +99 4.724409 +99.9 1.968504 +102.1 2.624672 +103.2 0.787402 +104.9 1.049869 +107 3.018373 +107.9 3.412073 +110.4 1.968504 +115.1 0.918635 +117.1 1.574803 +121 1.574803 +123.2 0.393701 +127 1.181102 +130.9 0.918635 +131.8 1.968504 +135.2 3.412073 +136 0.524934 +137.2 5.643045 +138 4.330709 +145 1.706037 +146.4 1.049869 +149.3 2.099738 +163 14.96063 +164.4 3.543307 +181.2 100 + +# SampleName = Tetrahydropalmatine +# InChI = InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 +# InChIKey = AEQDJSLRWYMAQI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -185.63428000004478 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000110110001001001110000100110011111000000011011011111111011011111111111000000000000000000000000000 +111.8 0.001038 +122.4 0.003632 +130.2 0.021273 +130.9 0.002075 +140.1 0.004151 +147.9 0.003113 +150 0.004151 +158.5 0.001038 +165.1 0.012971 +166.3 0.007783 +190.4 0.003113 +191.5 0.007783 +192.3 0.131788 +226.2 0.007783 +227.3 0.00467 +227.6 0.003632 +228.4 0.003113 +236.5 0.002075 +243.4 0.032169 +249.6 0.012452 +250.3 0.014528 +260.1 0.01816 +265.1 0.003632 +281.8 0.002075 +294.3 0.004151 +308.2 0.004151 +318 0.00467 +320.8 0.001557 +322.9 0.002594 +325.1 0.004151 +339.1 0.024386 +339.7 0.021273 +340.7 0.00467 +356.6 100 +526.8 0.002075 +573.1 0.00467 +634.4 0.002075 + +# SampleName = 3,3',5-Triiodothyronine +# InChI = InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +# InChIKey = AUYYCJSJGJYCDS-LBPRGKRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 202.67213599993283 +# MSLevel = MS2 +# IonizedPrecursorMass = 652 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011011100010010000110011110101110111111011111000000000000000000000000000 +203.2 0.483871 +225.2 2.419355 +231.8 0.322581 +233 0.483871 +254.1 2.419355 +286.9 1.935484 +324.5 0.322581 +335.1 0.645161 +336.3 1.290323 +363 0.806452 +380.3 0.645161 +381.6 1.612903 +449.5 1.129032 +451.2 3.387097 +451.8 1.129032 +462.8 2.419355 +463.7 0.967742 +466.2 2.580645 +478.3 1.451613 +479.2 23.709677 +507.9 23.225806 +593 8.225806 +606 100 +606.2 39.516129 +634.7 1.451613 +651.4 1.129032 + +# SampleName = Tolmetin +# InChI = InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) +# InChIKey = UPSPUYADGBWSHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46934000001829 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001011100000010000001100010000111011000001000110100001010111010111111111111000000000000000000000000000 +68.9 0.017408 +71 0.024372 +72.9 0.04178 +78 0.04178 +83.3 0.048743 +84.7 0.02089 +85.3 0.024372 +87 0.417798 +89.3 0.031335 +91.1 0.473505 +94.1 1.608523 +96.9 0.059188 +98.7 0.055706 +104.6 0.059188 +106.8 0.031335 +109.4 0.149711 +111.2 0.06267 +119.1 100 +121.3 0.013927 +122.2 0.052225 +125.1 0.031335 +126.2 0.017408 +126.7 0.010445 +134.9 0.027853 +137.1 0.024372 +141.7 0.02089 +153.1 0.017408 +165.1 0.017408 +166.3 0.786853 +167.8 0.02089 +170.1 0.024372 +185.5 0.02089 +191.2 0.006963 +194 0.038298 +196.1 0.031335 +198 0.017408 +198.9 0.013927 +205.1 0.080078 +212.3 0.177564 +223.4 0.222826 +225.5 0.027853 +240.5 0.045261 +241.5 0.135784 +258.4 12.714992 + +# SampleName = Sarcosine +# InChI = InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +# InChIKey = FSYKKLYZXJSNPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -54.95446400000503 +# MSLevel = MS2 +# IonizedPrecursorMass = 90 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000100100000011001000011000001100000000100101111111110010000000000000000000000000000 +13.4 0.147541 +36 15.278689 +44.1 4.803279 +47.9 0.147541 +49.5 0.229508 +53.9 0.262295 +60.6 0.081967 +72.3 0.262295 +73.1 0.213115 +84.7 0.163934 +90 100 + +# SampleName = Tolmetin +# InChI = InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) +# InChIKey = UPSPUYADGBWSHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46934000001829 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001011100000010000001100010000111011000001000110100001010111010111111111111000000000000000000000000000 +55.2 0.140007 +65.1 3.231828 +67.3 0.186676 +69.3 0.175009 +72.9 0.058336 +80.3 0.070004 +82 0.081671 +87.4 0.12834 +91.1 100 +92.3 1.225061 +93.1 2.380119 +93.8 0.443356 +97 0.221678 +108.2 0.291681 +109.1 6.848676 +119.1 21.094388 +120 0.140007 +121.2 0.210011 +148.1 0.46669 +166.3 0.688368 +190.7 0.081671 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.13803599998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +40.8 0.029189 +43.1 0.116754 +43.9 0.233508 +46.1 0.321074 +55.1 0.656743 +57 0.189726 +57.3 0.131349 +66.6 0.218914 +68.7 0.262697 +69.9 0.072971 +70.8 0.160537 +72.2 0.072971 +73 3.385873 +74.8 0.145943 +79.8 0.072971 +81.1 0.350263 +82.8 0.058377 +84.7 0.262697 +86.3 0.072971 +91 0.321074 +91.8 0.087566 +93.2 0.335668 +95.4 0.058377 +96.2 0.029189 +98 0.71512 +98.7 0.627554 +102.9 0.218914 +104.1 0.10216 +105 0.423234 +105.7 0.175131 +107.3 0.131349 +108.7 0.10216 +109.1 0.291886 +113.2 2.568593 +114 0.423234 +115.3 6.217163 +115.9 0.40864 +116.9 13.543491 +118 9.676007 +123.2 0.189726 +126.2 1.459428 +127.1 1.517805 +127.8 0.30648 +130.2 31.392294 +132.1 99.985406 +133 0.583771 +133.9 0.437828 +135.8 0.131349 +139.6 0.233508 +142.3 31.669586 +143.3 4.290718 +144.1 73.9784 +145.2 34.136019 +146.2 0.277291 +157.3 0.233508 +158.2 0.91944 +159.1 100 +160.2 1.722125 +169.3 0.890251 +170.1 17.571512 +172 0.072971 +187.1 3.809107 +204.4 0.131349 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.36510609070547 +# MSLevel = MS2 +# IonizedPrecursorMass = 346 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +42.1 0.099 +63.2 0.0297 +67.9 0.1881 +80.3 0.752401 +81.2 11.652312 +85.2 0.2475 +95.4 0.1188 +98 0.297 +98.9 0.2871 +104.6 0.0792 +122.3 100 +126.2 18.018018 +137.7 0.0396 +189.5 0.0594 +224.1 1.079101 +247.6 0.0495 + +# SampleName = Trigonelline +# InChI = InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 +# InChIKey = WWNNZCOKKKDOPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 945.0455360000092 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000000001000000000100000001000110000000000000100000000111000000000000010000001000101000101111111111000000000000000000000000000 +38.6 0.03095 +40.8 0.144434 +42.1 0.340452 +43 0.247601 +44.9 0.154751 +50.8 0.113484 +53 1.753843 +59.1 0.330135 +65.2 6.159084 +66 0.443619 +67.1 6.623336 +68.3 0.175384 +68.7 0.154751 +76.9 2.269679 +77.9 26.916331 +78.9 3.518003 +80.2 1.011039 +80.7 0.082534 +82.3 0.350769 +90.9 0.072217 +92.1 100 +93.1 10.038172 +94.1 88.620654 +94.8 0.309502 +96.2 3.693387 +104.9 0.144434 +106.5 0.0619 +108.1 0.154751 +110.1 13.607758 +112.1 0.123801 +119.9 2.352213 +121.3 0.041267 +122.9 0.0619 +135.9 2.754565 +138.3 63.881151 +153.9 0.299185 + +# SampleName = Fenfluramine +# InChI = InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3 +# InChIKey = DBGIVFWFUFKIQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.7601719999809 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000000000000100010111001101110000010000001000010001000001000111101011010111101000000000000000000000000000 +43.1 10.550459 +46 3.211009 +54.9 3.211009 +56.9 4.587156 +58.7 1.834862 +66.8 7.33945 +69 13.302752 +70.9 21.100917 +73.3 7.798165 +76.2 16.055046 +77 3.669725 +79.1 4.12844 +81 6.880734 +81.5 2.293578 +82.3 3.669725 +83 11.926606 +85.3 7.798165 +85.9 3.211009 +88.7 5.045872 +90.8 4.587156 +93.1 1.834862 +95 15.59633 +95.5 3.669725 +96.2 3.669725 +96.9 20.642202 +97.8 27.522936 +98.5 9.174312 +101.3 8.715596 +104 2.752294 +104.8 7.33945 +107.1 5.963303 +107.4 3.211009 +108.9 38.53211 +111 11.009174 +112.9 4.12844 +117.5 2.293578 +121.1 1.834862 +123.2 5.963303 +124.4 2.752294 +127.2 9.633028 +132.3 3.211009 +140.1 26.605505 +141 6.422018 +142.9 6.422018 +145.3 2.293578 +151.3 19.266055 +152.1 1.834862 +153.9 4.587156 +156.8 4.587156 +159.1 100 +162 3.669725 +169.1 5.963303 +173.8 3.669725 +179.3 28.899083 +197.1 77.981651 +215.3 9.174312 +232.2 4.12844 + +# SampleName = Tolmetin +# InChI = InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) +# InChIKey = UPSPUYADGBWSHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46934000001829 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001011100000010000001100010000111011000001000110100001010111010111111111111000000000000000000000000000 +67.7 0.025675 +70.8 0.008558 +74 0.01997 +77.8 0.142641 +82 0.085585 +86.8 0.350897 +88.7 0.042792 +91.1 0.01997 +94 0.330927 +98.7 0.014264 +104.9 0.01997 +114.8 0.008558 +119.1 6.826805 +142.2 0.048498 +143.2 0.01997 +147.5 0.005706 +152.4 0.031381 +156.7 0.01997 +166.1 0.037087 +190 0.008558 +191.5 0.005706 +194 0.085585 +197.8 0.011411 +198.3 0.008558 +200.1 0.014264 +208.8 0.028528 +212.9 0.017117 +213.8 0.011411 +223.5 0.365161 +226.5 0.079879 +240.2 0.071321 +241.5 1.009899 +244.4 0.014264 +258.4 100 + +# SampleName = Sulfanilamide +# InChI = InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) +# InChIKey = FDDDEECHVMSUSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -37.92449599998804 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000110101100000101000101100001011011111000000000000000000000000000 +42.1 26.666667 +65 66.666667 +84.1 100 + +# SampleName = Semicarbazide +# InChI = InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) +# InChIKey = DUIOPKIIICUYRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.53777999999909 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000101000000000000011000000011100001000000000110000000000100010000001010010101000010000000100100000100100001110010010000000000000000000000000000 +14.3 72.727273 +20.8 50 +26.6 40.909091 +33.4 45.454545 +40.2 27.272727 +43.7 40.909091 +46.5 27.272727 +59.7 100 +85.8 27.272727 +131.9 40.909091 + +# SampleName = Scopolamine +# InChI = InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 +# InChIKey = STECJAGHUSJQJN-FWXGHANASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -154.3341519999899 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000100100100000000000000000000000000000000001000000001000000001000000110100010001011110010001000101100010001111001110001000011110011110101011111111111111000000000000000000000000000 +77.8 0.004095 +87.9 0.002047 +88.4 0.002047 +96.2 0.001024 +103 0.004095 +109.9 0.026615 +111.1 0.127958 +113 0.008701 +114 0.001536 +120.9 0.07524 +138.2 0.640816 +141.9 0.002047 +153.8 0.012796 +156.3 1.460773 +174.9 0.009213 +177.5 0.008189 +184.9 0.002559 +187.1 0.003071 +194 0.010749 +196.2 0.003583 +199.5 0.544591 +212.2 0.004095 +213.9 0.004095 +227 0.003583 +242 0.002047 +244.3 0.003071 +249.8 0.003071 +254.3 0.046065 +269.4 0.006654 +272.2 0.010749 +274.3 0.004095 +286.5 0.048112 +287.4 0.525653 +290 0.001536 +304.4 100 +474.5 0.002559 +582.4 0.002559 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.13803599998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +204.4 29.62963 +205.2 12.962963 +329.6 9.259259 +330.6 14.814815 +342.8 11.111111 +398.7 5.555556 +501.3 16.666667 +518.4 100 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -298.9497800000436 +# MSLevel = MS2 +# IonizedPrecursorMass = 516 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +189 26.666667 +226.2 13.333333 +258.2 100 +280.3 40 +347 20 +456.1 40 + +# SampleName = Trimethylamine N-oxide +# InChI = InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 +# InChIKey = UYPYRKYUKCHHIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000001000000000100000010010100000000000000001000000110000001010110010000000000000000000000000000 +17.5 0.063355 +38.9 0.050684 +41.7 0.076026 +42 0.468829 +43 0.519513 +44.4 0.266092 +53.8 0.11404 +55.6 0.35479 +56.4 0.126711 +58.1 100 +59.1 6.918398 +60.2 4.827674 +61.2 0.506842 +76.1 0.35479 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.13803599998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +143 34.285714 +160.3 22.857143 +204.6 100 +204.9 51.428571 +376 11.428571 +501.5 22.857143 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.03458409068435 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +68.8 0.043544 +81.3 0.007816 +82.8 0.002233 +85.3 0.004466 +96.1 0.017864 +109.9 0.004466 +115 0.014515 +115.4 0.012282 +117.8 0.012282 +122.2 28.289268 +130.1 0.013398 +131 0.015631 +144.1 7.78996 +146.8 0.02233 +152 0.00335 +156.2 0.007816 +165.4 0.012282 +169.4 0.021214 +170.2 0.015631 +182.8 0.004466 +184.5 0.011165 +186.8 0.014515 +187.3 0.00335 +188.8 0.011165 +190.2 0.006699 +191.3 0.020097 +196.3 0.00335 +197.3 0.062525 +198.4 0.015631 +203.1 0.008932 +205.3 0.016748 +212.1 0.011165 +215.2 0.021214 +216.2 0.112769 +227.1 0.007816 +229 0.012282 +230.7 0.023447 +233.3 0.044661 +235.4 0.008932 +247.5 0.036845 +248.5 0.144031 +265.3 100 + +# SampleName = Tropinone +# InChI = InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+ +# InChIKey = QQXLDOJGLXJCSE-KNVOCYPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -106.99003599998491 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000000010100000001001110000001001001100010100110000111001000010000010001101010111010110111000000000000000000000000000 +54.8 0.02525 +56.3 0.012625 +57.2 0.037875 +58.3 0.065229 +66.9 0.176749 +68.8 0.090479 +69.8 0.067333 +78.7 0.039979 +81.2 0.292478 +82.2 7.51394 +83 0.21252 +87 0.010521 +94.9 0.012625 +96.2 0.145187 +98 21.401368 +98.8 0.014729 +105.3 0.010521 +109.1 0.321936 +112.2 0.014729 +116.4 0.004208 +122.2 0.126249 +123.1 0.088375 +140.2 100 + +# SampleName = Scopolamine +# InChI = InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 +# InChIKey = STECJAGHUSJQJN-FWXGHANASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -154.3341519999899 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000100100100000000000000000000000000000000001000000001000000001000000110100010001011110010001000101100010001111001110001000011110011110101011111111111111000000000000000000000000000 +42.2 0.34187 +43 0.097677 +43.9 0.436495 +55.1 0.396813 +56.2 0.067153 +57.2 0.320503 +57.9 0.137358 +59.8 0.082415 +64.9 0.024419 +67.2 1.272855 +68 0.515857 +69.1 3.183664 +70 3.269131 +71.1 0.183145 +72 0.918775 +73 0.77226 +74 1.034767 +76.8 0.778365 +77.9 0.027472 +79 12.832331 +79.8 0.25335 +81.2 5.613382 +82 4.538933 +83.1 3.198926 +84.1 6.904551 +86.3 0.366289 +91 2.850951 +92 0.033577 +93.1 3.076829 +94.1 2.988309 +95.1 2.005433 +96 6.916761 +97.1 5.152468 +98 12.862855 +100.1 0.057996 +102 0.134306 +102.9 46.005922 +105.2 0.082415 +107.2 1.657459 +108.2 1.913861 +109.4 0.982876 +110.2 24.535271 +111.3 0.653216 +112.4 0.073258 +113.1 0.201459 +114.3 0.601325 +115.3 0.479228 +118.3 0.064101 +119 0.030524 +120.2 2.093953 +121.3 26.278197 +123.2 0.415128 +124.9 0.048839 +126.1 0.030524 +127.9 0.079363 +130.8 0.015262 +135.8 0.143463 +136.5 0.021367 +138.2 100 +139 0.302189 +153 0.027472 +154.2 0.244193 +156.2 17.356003 +169.1 0.01221 +194.2 0.045786 +228.5 0.161778 +230.6 0.01221 +273.3 0.01221 +274.4 0.167883 +286.6 0.009157 +304.7 1.70935 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.13803599998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +44 0.90708 +44.4 0.132743 +54 0.110619 +55.2 0.973451 +65.1 0.309735 +67.1 0.353982 +68.4 0.132743 +69.2 0.309735 +69.9 0.132743 +71.2 0.154867 +73.1 4.20354 +76.9 1.327434 +79.3 0.486726 +79.8 0.575221 +80.9 1.039823 +83.4 0.044248 +84.8 0.309735 +87.4 0.066372 +90 0.132743 +90.9 6.017699 +91.7 0.774336 +92.9 1.526549 +95.4 0.265487 +97.7 0.597345 +98.8 0.730088 +102.1 0.221239 +102.8 2.765487 +103.8 0.486726 +104.9 5.376106 +105.9 1.106195 +106.9 0.110619 +108.5 0.353982 +113.1 6.238938 +114 0.420354 +115.3 54.09292 +116.1 4.668142 +117.1 81.880531 +118.2 29.004425 +119 0.553097 +126 1.482301 +127.1 6.969027 +128.1 2.544248 +129.2 0.663717 +130.1 68.628319 +131.1 1.969027 +132.1 100 +133 0.464602 +140 2.920354 +142.1 43.80531 +143.3 15.79646 +144.2 32.89823 +145 10.553097 +146.1 0.331858 +154.9 0.265487 +157.1 0.641593 +157.9 4.004425 +159.2 15.79646 +160.1 1.19469 +169 0.309735 +170.3 4.867257 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -181.3367480000352 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +69 9.310345 +70.9 1.551724 +72 30.172414 +84.3 1.724138 +86.1 53.103448 +94.9 4.310345 +112 6.37931 +113.3 28.103448 +130 33.793103 +148 0.862069 +149 1.551724 +214.1 1.034483 +305.7 0.689655 +306.5 1.551724 +321.4 52.586207 +323.7 0.689655 +333.6 10.344828 +333.9 0.517241 +337.7 1.551724 +346.3 9.137931 +361.3 100 +379.3 13.103448 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.13803599998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +44 1.050213 +44.4 0.262553 +54.2 0.426649 +55.1 0.754841 +56.9 0.262553 +65.1 0.722022 +65.8 0.886117 +66.9 0.557926 +69.1 0.164096 +71.9 0.229734 +73.1 1.312767 +77.2 9.320643 +78.3 0.262553 +79.1 1.706597 +80 0.656383 +81 0.886117 +85.2 0.328192 +86.3 0.164096 +89.1 1.837873 +90.1 3.741385 +91 16.343945 +92.3 0.886117 +94.9 0.656383 +98.1 0.361011 +98.8 0.459468 +101 0.459468 +102.1 1.017394 +103.2 11.880538 +104.1 1.312767 +105 7.646866 +106.1 1.345586 +112.2 1.279947 +113.2 3.807023 +115.3 63.734821 +116.3 9.780112 +117.2 100 +118.3 13.587135 +125.9 0.722022 +127.1 5.940269 +128 3.511651 +129.2 1.608139 +130.1 56.974073 +131.3 3.085002 +132.2 23.6298 +140.1 3.380374 +141.2 1.444043 +142 11.256974 +143.1 12.963571 +144.2 4.988513 +157.4 0.78766 +158 2.691172 +159.2 0.689202 +159.5 0.065638 +169.9 0.426649 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.36510609070547 +# MSLevel = MS2 +# IonizedPrecursorMass = 346 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +77 0.052998 +81 0.052998 +105.1 0.271613 +120.6 0.033124 +122.3 100 +123.2 0.039748 +126.1 0.874462 +165.1 0.052998 +167.9 0.046373 +175.6 0.026499 +220.3 0.23849 +224.2 24.074197 +231.5 0.158993 +247.4 0.35111 +255.1 0.079497 +269 0.026499 +277.3 0.066247 +286 0.052998 +299.3 0.019874 +345.4 20.470354 + +# SampleName = 5'-Deoxy-5'-Methylthioadenosine +# InChI = InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +# InChIKey = WUUGFSXJNOTRMR-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.83633999998165 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111111011110010001000010100101001110011100011101011100111010101111011111111111000000000000000000000000000 +50 0.038945 +61.1 0.249246 +63.2 0.01224 +68.2 0.072326 +68.8 0.035607 +71.3 0.007789 +71.7 0.011127 +72.4 0.002225 +75.2 0.112383 +76.8 0.007789 +81 0.006676 +82.1 0.092355 +87 0.021141 +89.3 0.01224 +94.9 0.004451 +97 1.211737 +100.1 0.006676 +102.9 0.39056 +104.9 0.01224 +106.8 0.064537 +109.6 0.007789 +111.3 0.023367 +115.3 0.10682 +118 0.042283 +119 0.017803 +121 0.011127 +121.4 0.010014 +124.4 0.004451 +125.2 0.002225 +126.9 0.02448 +128.2 0.004451 +132.7 0.006676 +133.3 0.010014 +134.2 0.023367 +135.1 0.022254 +136 100 +137.1 0.011127 +145.1 2.817372 +146.2 0.109045 +148.4 0.006676 +149 0.02893 +150.3 0.02893 +151.1 0.031156 +152.1 0.017803 +153.2 0.013352 +162.2 0.017803 +163.3 4.423006 +164.4 0.004451 +168.3 0.010014 +170.5 0.003338 +176.2 0.004451 +177.4 0.011127 +178.1 0.027818 +180.2 0.022254 +181.4 0.015578 +181.9 0.035607 +190.1 0.008902 +193 0.005564 +199.4 0.021141 +202.1 0.011127 +206.2 0.030043 +207.3 0.034494 +207.9 0.017803 +209.4 0.005564 +217.5 0.02893 +220.5 0.002225 +232.6 0.006676 +234.3 0.011127 +235.2 0.007789 +235.4 0.006676 +238.3 0.120172 +239.4 0.013352 +266 0.006676 +280.4 0.011127 +281.3 0.015578 +298.5 12.836176 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.36510609070547 +# MSLevel = MS2 +# IonizedPrecursorMass = 346 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +77.2 0.038395 +80 0.115185 +81.1 1.439816 +94.9 0.031996 +97.7 0.025597 +121.3 0.095988 +122.2 100 +126.1 9.355602 +128.8 0.038395 +138 0.038395 +168.2 0.019198 +177.3 0.025597 +186.8 0.012798 +212.9 0.051193 +221.1 0.019198 +224.2 8.792475 +230.9 0.051193 +247.4 0.089589 +345.2 0.121584 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.03458409068435 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +69 0.065207 +79.9 0.013794 +80.9 0.347353 +85.3 0.005016 +90.8 0.002508 +95.8 0.017556 +99 0.005016 +100.7 0.010032 +104.2 0.007524 +104.9 0.02508 +112.9 0.011286 +114 0.010032 +114.8 0.01881 +116.3 0.016302 +119.2 0.011286 +120.3 0.008778 +122.2 100 +123.1 0.005016 +124.2 0.00627 +126.1 0.036365 +129.9 0.016302 +131.2 0.02508 +134.9 0.00627 +138 0.003762 +140 0.008778 +142.8 0.005016 +144.1 21.557194 +147.2 0.021318 +151.6 0.00627 +152.2 0.010032 +156.2 0.040127 +156.9 0.003762 +161.5 0.00627 +165 0.028842 +166.2 0.010032 +167.2 0.013794 +169.2 0.028842 +170.5 0.030096 +174.6 0.005016 +179.2 0.003762 +184.2 0.037619 +184.7 0.003762 +191.1 0.021318 +197.1 0.017556 +211.9 0.005016 +216.1 0.013794 +219.8 0.005016 +230.2 0.00627 +233.3 0.013794 +247.4 0.011286 +265.2 1.608858 + +# SampleName = Trimethylsulfonium +# InChI = InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 +# InChIKey = NRZWQKGABZFFKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 77 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000100000000000010000001000010100001000000000000000000100000000000000000000000000001000000110000000000100000000000000000000000000000000 +35.2 1.297814 +38.3 0.136612 +41.2 0.409836 +42.2 0.34153 +43.1 1.229508 +45.1 19.262295 +46 17.622951 +47 87.021858 +58.3 0.34153 +61 17.418033 +62 100 +73.3 0.34153 +77.2 14.412568 +85.2 0.34153 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.36510609070547 +# MSLevel = MS2 +# IonizedPrecursorMass = 346 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +42.1 1.577287 +64.9 0.229424 +67.9 0.917694 +68.9 0.172068 +80.3 5.30542 +81.2 53.513048 +85.3 1.978778 +95.3 1.061084 +97.7 0.401491 +98 1.462575 +99.2 2.179524 +122.3 100 +126.1 18.698021 +143.8 0.114712 +189 0.258102 +206.4 0.172068 + +# SampleName = Tetrahydropalmatine +# InChI = InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 +# InChIKey = AEQDJSLRWYMAQI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -185.63428000004478 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 148 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000110110001001001110000100110011111000000011011011111111011011111111111000000000000000000000000000 +42 0.032663 +44.2 0.069992 +54.8 0.023331 +72.9 0.009332 +75.1 0.051328 +77.2 0.12132 +79.2 1.41384 +84.3 0.088657 +89.9 0.107321 +91 0.723251 +92.8 0.107321 +93.8 0.037329 +94.4 0.013998 +103.1 1.23186 +104 0.191312 +105.2 4.073538 +105.6 0.046661 +107.4 1.23186 +108.3 0.12132 +109 0.20531 +112.6 0.032663 +115.4 0.065326 +116.8 0.149316 +118.1 0.830573 +119.1 0.545938 +120.3 0.886566 +121 1.021884 +122.4 0.321964 +123.1 0.111987 +124.1 0.12132 +127 0.018665 +128.7 0.027997 +130.2 0.303299 +131.2 3.452942 +131.8 0.270636 +133.2 1.889786 +134.1 1.871121 +135.2 3.270963 +136.2 0.415286 +137.3 0.242639 +138.1 0.14465 +139.1 0.079324 +144.2 0.093323 +145.1 0.167981 +146.4 0.419952 +147.2 1.012552 +148.2 9.593579 +149.1 0.550604 +150.3 12.911203 +151.3 1.903784 +152.4 0.037329 +157.2 0.051328 +158.1 0.494611 +159.1 3.074985 +160.3 1.329849 +161.2 0.872568 +162.3 0.321964 +163.3 0.130652 +164.1 0.452615 +165.3 9.957538 +171.1 0.051328 +172.1 0.018665 +173.2 0.08399 +174.2 0.984555 +175.2 0.452615 +176.3 15.304932 +177.4 18.034623 +179.1 0.079324 +188.2 0.041995 +189.3 0.545938 +190.3 4.358173 +191.5 0.149316 +192.4 100 +193.4 0.051328 +195.2 0.027997 +202.2 0.023331 +203.4 0.051328 +204.2 0.527274 +205.3 0.489944 +206.6 0.032663 +208 0.055994 +208.9 0.051328 +218.7 0.069992 +219.6 0.055994 +221.2 0.158649 +222.2 0.079324 +223.6 0.032663 +224.4 0.046661 +231.3 0.06066 +232 0.074658 +233 0.209976 +234.5 0.130652 +235 0.102655 +236.2 0.125986 +237.3 0.149316 +238.4 0.12132 +243.2 0.023331 +245.6 0.088657 +246.2 0.08399 +247.4 0.093323 +248.5 0.125986 +249.5 0.284634 +250.6 0.20531 +251.4 0.116653 +252.3 0.088657 +253.1 0.06066 +254.6 0.027997 +256.5 0.041995 +260.2 0.037329 +261.4 0.093323 +262.4 0.116653 +263.5 0.181979 +264.4 0.377957 +265.3 0.489944 +266.5 0.279968 +268.4 0.125986 +269.4 0.051328 +275.4 0.368625 +277.6 0.167981 +278.2 0.219308 +279.3 0.181979 +280.5 0.466614 +281.4 0.401288 +282.1 0.139984 +283.4 0.065326 +290.5 0.14465 +291.6 0.055994 +292.1 0.191312 +293.6 0.643927 +294.5 0.368625 +296.7 0.67659 +297.4 0.181979 +298.5 0.345294 +306.6 0.345294 +307.2 0.051328 +308.6 0.769913 +309.5 0.251971 +310.6 0.242639 +311.7 0.125986 +312.6 0.293967 +322.5 0.718585 +324.6 0.634595 +325.5 0.191312 +326.6 0.303299 +338.4 0.055994 +340.6 2.043768 +341.3 0.013998 +355 0.032663 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 +# InChIKey = BLJRIMJGRPQVNF-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.1876279999792 +# MSLevel = MS2 +# IonizedPrecursorMass = 317 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +30.1 0.134888 +40.9 0.71041 +44.2 0.188843 +45.1 0.188843 +55 0.04796 +56.2 19.214052 +57.3 26.417074 +58.3 0.227811 +58.9 0.044963 +60.1 0.260784 +62.1 0.326729 +62.6 0.014988 +66.8 0.029975 +68 0.149876 +69 0.65046 +70.2 0.377687 +70.9 0.146878 +71.8 0.314739 +72.9 0.038968 +74 100 +75.2 0.1199 +76.1 0.218818 +76.7 0.026978 +78.3 0.03597 +80.9 0.020983 +83.1 0.062948 +84.1 0.152873 +85 0.374689 +86.1 3.573034 +87.7 0.077935 +88.2 0.395672 +88.6 0.053955 +90.1 0.131891 +92.3 0.01199 +94.6 0.03597 +95.1 0.239801 +96.2 0.09592 +97 0.07194 +98 0.098918 +98.9 1.318905 +100.1 0.224813 +101 0.797338 +101.9 0.128893 +103.2 0.314739 +104.2 0.557537 +106.2 0.017985 +109.1 0.020983 +110.1 0.056953 +111.2 0.170858 +112.2 0.164863 +113.1 20.293157 +115.3 0.359701 +116.2 0.098918 +117 0.152873 +118.1 0.581517 +120.4 0.092923 +123.2 0.074938 +124 0.044963 +125.2 0.092923 +126.1 0.077935 +127.1 1.444801 +128.1 0.7224 +128.8 0.08393 +130 0.275771 +131 0.077935 +131.9 0.167861 +136.3 0.017985 +141.2 0.04796 +142.1 0.10791 +144.2 14.013369 +145.2 3.543059 +145.8 0.014988 +150.2 0.014988 +151.9 0.050958 +154.3 0.209826 +154.9 0.014988 +156.4 0.044963 +157.2 0.029975 +158 0.272774 +159 0.938221 +159.9 0.104913 +165 0.017985 +167.1 0.326729 +168.1 0.077935 +170.1 0.923234 +171 0.053955 +172.3 1.118072 +173.1 0.017985 +180.2 0.041965 +181.2 0.02398 +182.3 0.03597 +185.1 0.074938 +186.2 0.167861 +187.4 0.10791 +188.2 12.430683 +194.4 0.044963 +200.4 0.242798 +214.3 0.020983 +243.3 0.020983 +244.4 1.942388 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -276.5745240000115 +# MSLevel = MS2 +# IonizedPrecursorMass = 448 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +142.2 0.06346 +160.3 0.139612 +209.9 0.114228 +225 0.038076 +227.6 0.139612 +228.5 0.038076 +232.5 0.152304 +254.3 0.241147 +271.6 0.736134 +289.3 0.355375 +311.9 0.06346 +313.7 0.317299 +322.5 2.931844 +333.8 0.076152 +344.7 0.076152 +350.6 0.088844 +382.7 0.076152 +389 0.06346 +393.6 0.076152 +396.2 0.038076 +404.3 0.025384 +413.8 1.193045 +417.3 0.076152 +430.7 7.577104 +431.5 0.215763 +448.7 100 +547.8 0.050768 + +# SampleName = Trimethylamine N-oxide +# InChI = InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 +# InChIKey = UYPYRKYUKCHHIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000001000000000100000010010100000000000000001000000110000001010110010000000000000000000000000000 +18.2 2.469136 +29.5 2.880658 +38.1 5.761317 +42.2 79.012346 +43.1 32.510288 +44.1 3.703704 +55.8 7.407407 +57.2 6.995885 +58.3 100 +60.1 18.930041 +96.3 0.823045 +149.3 2.057613 +466.7 1.646091 + +# SampleName = Trimethylamine N-oxide +# InChI = InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 +# InChIKey = UYPYRKYUKCHHIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000001000000000100000010010100000000000000001000000110000001010110010000000000000000000000000000 +23.2 0.288046 +29.8 0.336054 +38.1 0.192031 +42.2 8.449352 +43.2 7.777244 +44 0.768123 +56.2 2.208353 +57.3 0.432069 +58.3 100 +59.6 0.864138 +60.2 12.241959 +70.6 0.480077 +73.3 0.672108 +76 0.336054 +183.2 0.240038 +244.8 0.240038 + +# SampleName = SUBERIC ACID +# InChI = InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +# InChIKey = TYFQFVWCELRYAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.4849279999953 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +55.2 28.712871 +57 18.811881 +59.8 3.960396 +61 2.970297 +70 15.841584 +73.3 7.920792 +76.6 2.970297 +80.6 6.930693 +83 100 +86.1 5.940594 +88.2 35.643564 +97.8 3.960396 +100.2 44.554455 +102.3 45.544554 +105 27.722772 +119.4 7.920792 +122.1 6.930693 +130.3 5.940594 +142.3 4.950495 +157.9 30.693069 +175.5 3.960396 + +# SampleName = TRIFLUOPERAZINE +# InChI = InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 +# InChIKey = ZEWQUBUPAILYHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -171.57942799997272 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000000000000000010000000000000001000111000110100001000010110001110001100110101110010011000011011000101101101001011010111101000000000000000000000000000 +113.1 0.022111 +141.5 0.054768 +149 0.002721 +152.3 0.004762 +160.4 0.002381 +192 0.002381 +203.5 0.006123 +206.1 0.004082 +220 0.026874 +239.1 0.001021 +244.6 0.002381 +250.1 0.001021 +261.6 0.007484 +279.3 0.003402 +280.4 0.006123 +283.2 0.09627 +289.1 0.00068 +304.2 0.002381 +308 0.004762 +332.3 0.001361 +346.2 0.005443 +347.9 0.001361 +359.3 0.007484 +368.5 0.010545 +371.8 0.002381 +375.8 0.001021 +388.5 0.010205 +391.6 0.161923 +408.7 100 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.64468999996552 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +58.9 9.090909 +63.1 95.454545 +69.3 77.272727 +70.8 22.727273 +83 100 +84.9 27.272727 +92.3 18.181818 +109 36.363636 +114.3 31.818182 +195.1 45.454545 + +# SampleName = SUBERIC ACID +# InChI = InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +# InChIKey = TYFQFVWCELRYAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.4849279999953 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +55.4 100 +104.8 43.75 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.36510609070547 +# MSLevel = MS2 +# IonizedPrecursorMass = 346 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +77.3 0.040909 +122.2 2.951728 +128.9 0.066083 +165.3 0.081818 +205.3 0.053496 +218 0.050349 +220 0.018881 +224.1 1.287054 +225.2 0.053496 +227 0.034615 +231.2 0.116433 +247.5 0.078671 +255.2 0.050349 +280.8 0.012587 +282.9 0.012587 +299.8 0.015734 +309.6 0.040909 +310.5 0.006294 +328.2 0.034615 +345.4 100 +346.4 0.05979 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.25459200000307 +# MSLevel = MS2 +# IonizedPrecursorMass = 118 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +36 0.486494 +39.4 0.094394 +50.1 16.504502 +55.1 0.232356 +59.1 0.094394 +64.3 2.940749 +68.2 0.108917 +72 79.371188 +82.3 0.283183 +83.2 1.474005 +86 0.116178 +92.7 0.021783 +100.1 0.704328 +101 36.080453 +112.6 0.06535 +117.6 5.177171 +118.1 100 +199.4 0.043567 + +# SampleName = Xanthopterin +# InChI = InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13) +# InChIKey = VURKRJGMSKJIQX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.60039999998389 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000000000000001111110000000000010010111010001100010000001011110001100010100010100110100101100101111010111000000000000000000000000000 +45 5.433186 +45.9 2.202643 +55.4 1.321586 +57.4 3.524229 +59 1.908957 +71.2 1.0279 +81.4 1.321586 +82.9 3.377386 +85 38.032305 +86.8 1.468429 +89 30.837004 +99.1 12.77533 +101 20.851689 +102.9 100 +106 0.881057 +107.2 20.558003 +108.8 1.0279 +119.9 4.405286 +124 0.734214 +127 50.073421 +133.7 0.293686 +135.1 1.908957 +145 19.236417 +148.1 2.496329 +152 1.908957 +162.7 1.321586 +163.2 18.942731 +180.2 34.948605 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.05814399997735 +# MSLevel = MS2 +# IonizedPrecursorMass = 342 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +69 0.992884 +87.3 0.182029 +102.6 0.049644 +104.9 0.43025 +112.1 0.08274 +118.4 0.264769 +127.3 0.248221 +140 0.330961 +145.1 0.182029 +149.1 0.099288 +155 0.066192 +159.1 5.742181 +163.2 2.068509 +173 0.115837 +180.2 1.80374 +187 0.496442 +190.3 0.297865 +205.1 4.368691 +215.1 0.248221 +221.1 0.215125 +223.4 0.066192 +225.2 0.446798 +234.9 0.08274 +246.6 0.049644 +249.5 0.033096 +259.1 0.165481 +265.9 0.08274 +273.4 1.307298 +283.5 0.215125 +325.4 0.066192 +342.4 100 + +# SampleName = TRIFLUOPERAZINE +# InChI = InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 +# InChIKey = ZEWQUBUPAILYHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -171.57942799997272 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000000000000000010000000000000001000111000110100001000010110001110001100110101110010011000011011000101101101001011010111101000000000000000000000000000 +57.3 0.051045 +70.1 1.826667 +71 0.056514 +72.4 0.010938 +84.2 0.122142 +86.2 0.198709 +94 0.009115 +96.1 1.425603 +96.8 0.080213 +97.9 1.649834 +98.9 0.085682 +100.2 0.067452 +101 0.149488 +106 0.01823 +109 0.176833 +110.3 0.020053 +111.1 5.481824 +113.2 56.798046 +115.3 0.010938 +117.1 0.021876 +120.9 0.032814 +122.2 0.023699 +123.1 0.023699 +124.1 0.328144 +125.1 0.023699 +126.5 0.012761 +127.2 0.032814 +128.7 0.029168 +135 0.063806 +135.9 0.03646 +137.4 0.442994 +138.5 0.065629 +139.3 2.97517 +140.3 0.01823 +141.2 100 +142.2 0.107558 +149.3 0.52503 +152.2 0.030991 +167.1 0.045576 +170.9 0.014584 +174.1 0.009115 +185.1 0.267984 +202.4 0.010938 +204.2 0.012761 +212.2 0.01823 +213.6 0.009115 +226 0.085682 +230.1 0.189594 +236.4 0.038283 +239.2 0.111204 +244.1 0.246108 +247.6 0.014584 +248.2 0.09662 +249.4 0.021876 +250.6 0.076567 +252.4 0.020053 +252.6 0.009115 +260 0.025522 +262.2 0.986254 +264.5 0.144019 +265.5 0.043753 +266.1 0.016407 +267.4 0.041929 +268.2 0.016407 +270.4 0.038283 +272.5 0.020053 +275.2 0.200532 +276.5 0.041929 +278.4 0.016407 +280.4 4.637766 +282.5 0.034637 +283.4 0.167718 +288.3 0.158603 +290.2 0.131258 +291.1 0.014584 +292.2 0.005469 +294.4 0.01823 +299.6 0.007292 +302.6 0.003646 +305.6 0.052868 +307.3 0.009115 +308.5 2.991578 +317.6 0.020053 +319.5 0.083859 +320.4 0.06016 +325.3 0.020053 +331.6 0.038283 +333.2 0.040106 +340.6 0.010938 +348.5 0.849528 +351.8 0.030991 +366.6 0.010938 +368.5 2.410034 +373.2 0.06016 +388.5 0.515915 +406.3 0.010938 +408.7 98.815036 + +# SampleName = Fenfluramine +# InChI = InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3 +# InChIKey = DBGIVFWFUFKIQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.7601719999809 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000000000000100010111001101110000010000001000010001000001000111101011010111101000000000000000000000000000 +50.4 2.28833 +56.9 1.372998 +70.9 10.297483 +73.1 1.830664 +76 13.729977 +77.7 2.517162 +78.1 6.407323 +83.1 4.576659 +85.4 1.372998 +87.8 0.915332 +88.7 2.28833 +91.4 1.144165 +94.9 2.517162 +97.1 9.382151 +98 27.231121 +101.1 1.601831 +102.7 1.830664 +106.3 1.372998 +109.4 16.704805 +110.8 1.830664 +112.3 0.915332 +115.3 2.974828 +116.7 0.686499 +121.1 1.372998 +123 2.059497 +124.3 1.144165 +127.3 59.038902 +128.9 3.89016 +131.9 3.432494 +133 0.686499 +140.1 22.883295 +141.3 3.432494 +142.1 4.805492 +143.3 21.510297 +146.8 1.601831 +150.2 2.974828 +151.1 4.118993 +153.4 0.686499 +154.8 1.144165 +157.3 17.620137 +158.8 27.002288 +160 2.745995 +169.1 5.949657 +172.2 11.212815 +175.8 0.915332 +179 6.17849 +179.6 2.28833 +182.9 1.601831 +187.2 13.729977 +194.5 2.745995 +197.5 97.254005 +200 0.686499 +215.1 100 +232.2 44.16476 + +# SampleName = 5,6-Dimethylbenzimidazol +# InChI = InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +# InChIKey = LJUQGASMPRMWIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000100000001110010000000000010000101000111100001000111101000000000000000000000000000 +56.3 1.299756 +68.8 0.142161 +71.2 0.060926 +74 0.060926 +77.1 1.218522 +78.6 0.243704 +79.3 1.035743 +79.8 0.324939 +83.4 0.121852 +84.1 50.588952 +87.8 0.101543 +91 1.909017 +92.3 0.30463 +93 2.924452 +94 0.060926 +102 0.142161 +103.2 1.137287 +103.8 0.710804 +106.2 3.391552 +116.9 0.16247 +117.9 0.426483 +119.1 0.385865 +120.2 10.25589 +129.1 0.060926 +130.2 1.787165 +131.2 12.246141 +131.9 29.81316 +145.1 5.422421 +146.5 2.863526 +147 100 + +# SampleName = Trimethylamine N-oxide +# InChI = InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 +# InChIKey = UYPYRKYUKCHHIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000001000000000100000010010100000000000000001000000110000001010110010000000000000000000000000000 +16.1 0.004638 +29.5 0.037101 +41.1 0.009275 +58.1 1.24287 +59.1 4.442796 +76.2 100 + +# SampleName = Scopolamine +# InChI = InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 +# InChIKey = STECJAGHUSJQJN-FWXGHANASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -154.3341519999899 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000100100100000000000000000000000000000000001000000001000000001000000110100010001011110010001000101100010001111001110001000011110011110101011111111111111000000000000000000000000000 +41.1 0.118784 +42.2 1.591701 +43.1 0.261324 +44.2 1.314539 +53 0.166297 +55.3 1.393728 +56.3 0.277162 +57.2 0.704783 +58.1 0.546405 +60.2 0.095027 +65 0.237567 +66.9 4.917643 +68.1 2.565727 +69 4.585049 +70.1 13.612607 +70.9 0.205892 +72 3.064618 +73 1.425404 +74 1.512512 +76.9 6.390561 +77.8 0.102946 +79.2 27.201457 +80.2 1.100729 +80.9 14.966741 +82.2 11.933798 +83.2 4.885968 +84.1 8.346532 +86.1 0.720621 +89.9 0.023757 +91 7.364587 +91.9 0.158378 +93.2 4.759265 +94.1 6.548939 +95.1 5.210643 +96.1 11.284447 +97.1 14.285714 +98.1 11.957555 +102 0.79981 +103.2 100 +104.9 0.134621 +106 0.126703 +107.2 2.526132 +108.3 3.84859 +109.3 1.765917 +110.3 27.7637 +111.5 0.158378 +112.4 0.110865 +113.2 0.237567 +114 0.245486 +115.4 0.348432 +117.3 0.047513 +118.1 0.213811 +120.2 3.001267 +121.3 10.080773 +123.2 0.878999 +125.8 0.015838 +128.3 0.063351 +136 0.229648 +138.3 59.938232 +139 0.110865 +154.2 0.562243 +156.1 8.259424 +157.5 0.031676 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -89.81804600000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +69.7 4.026846 +73.9 8.724832 +82.3 6.711409 +83.3 1.677852 +86.3 2.684564 +99.8 11.744966 +100 13.758389 +109.8 1.006711 +115.9 4.362416 +127 7.04698 +128.2 100 +144.9 39.261745 +146.1 11.409396 +162.4 8.389262 +163.2 50 +201.5 0.671141 +218.1 1.006711 +243.1 1.006711 +250.2 1.342282 +263.3 2.013423 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -143.7694679999879 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +50 0.237372 +57.2 1.076456 +64.4 0.033122 +67.7 0.022081 +81.2 0.143527 +82.1 0.060723 +83.1 0.055203 +85.9 0.226332 +88.1 0.022081 +91.9 0.7618 +99.9 0.022081 +105.2 0.364339 +105.8 0.215291 +107.3 0.358819 +109.3 0.176649 +110.1 0.154568 +114.5 0.033122 +121 0.022081 +125.2 1.606404 +131.9 0.033122 +134.2 0.093845 +135.3 0.287055 +137.2 0.132487 +143.8 0.049683 +146.9 0.055203 +148.9 0.044162 +152.1 100 +154.2 0.088325 +163.1 0.088325 +165.9 0.099365 +170.4 14.137455 +191.4 0.287055 +194.3 0.049683 +208.2 2.903671 +209.3 1.225504 +226.2 27.68976 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -100.38043200000857 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +69.1 0.009126 +82.1 0.006637 +96.4 0.005808 +100.6 0.004148 +105.3 0.007467 +108.3 0.002489 +115.3 0.577445 +128.7 0.02489 +133.1 0.976512 +141.1 0.038994 +151 0.005808 +155.4 0.022401 +162.1 0.047291 +167.2 0.019912 +171.2 0.009126 +197.1 1.338245 +203.3 0.027379 +204.3 0.006637 +206.5 0.001659 +217.2 0.02406 +221.1 0.082137 +222.3 0.036505 +225.2 1.491732 +231.4 0.150998 +232.7 0.008297 +234.4 0.018253 +238.7 0.009956 +239.2 0.015764 +241.6 0.043142 +260.3 0.045631 +262.5 0.008297 +277.6 0.156806 +294.4 100 +312.3 0.053098 +451.7 0.001659 +510.9 0.004148 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -298.9497800000436 +# MSLevel = MS2 +# IonizedPrecursorMass = 516 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +103.8 100 +160.4 66.666667 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.03458409068435 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +29.7 0.079078 +39.1 0.406688 +42.2 8.992318 +51.9 0.271125 +53.6 0.079078 +54.2 3.434252 +54.8 0.112969 +65.1 0.463172 +67.8 0.067781 +68 0.158156 +69 0.32761 +73 0.406688 +78.1 0.350203 +78.3 0.124266 +80.2 13.093086 +81.1 100 +85.4 0.621329 +87 0.214641 +93.3 0.463172 +95.1 1.638048 +96.2 0.079078 +97.3 0.203344 +98.1 0.440578 +99 1.310438 +105 0.192047 +112.3 0.86986 +113.3 20.79756 +114.2 1.005423 +121.4 0.214641 +122.3 46.057388 +126.2 8.337099 +129.8 0.056484 +144.2 17.363308 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -100.38043200000857 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +41.1 0.74879 +43.2 0.150671 +55 0.036526 +57.2 17.413935 +59 0.095882 +67 0.698566 +69.1 100 +70 2.570542 +76.2 2.104831 +77 0.14154 +78.9 0.027395 +82.2 0.031961 +83.1 0.83554 +85.3 0.753356 +86.9 0.095882 +88.1 0.036526 +88.7 0.036526 +91.2 0.077618 +93.1 0.155237 +94.1 0.027395 +94.9 0.031961 +96.9 0.146105 +98.7 0.310474 +100.8 0.036526 +102.9 2.164186 +104.9 0.200895 +107.1 0.301342 +109.9 0.479408 +111.2 0.333303 +112.9 1.251027 +115.3 0.625514 +117.4 0.036526 +119.1 0.182632 +120.8 0.251119 +124.8 0.1735 +127.1 6.122729 +128.1 0.100447 +128.9 22.144096 +133.3 0.931422 +135.4 0.041092 +136.5 0.027395 +138.8 0.041092 +139.1 0.050224 +141.1 27.623048 +143.1 0.105013 +144.1 0.127842 +146.2 0.068487 +147.3 0.14154 +149.1 0.018263 +153.1 0.118711 +153.3 0.050224 +155.1 10.122363 +156.9 0.164369 +159.4 0.036526 +161 2.008949 +162.3 0.470277 +164.9 0.036526 +167.2 0.155237 +169 0.187198 +171.2 0.22829 +175.3 0.068487 +177 0.009132 +179.3 0.324171 +181.2 0.105013 +182 0.022829 +183.4 0.022829 +186.3 0.041092 +189.2 0.041092 +190.3 0.913159 +193.1 0.031961 +196.6 0.150671 +197.2 55.825952 +203.7 0.05479 +206.4 0.013697 +213 0.082184 +217.1 0.045658 +221.5 0.082184 +225.4 2.173318 +241.1 0.027395 +259.1 0.013697 +294.5 0.251119 + +# SampleName = Tolmetin +# InChI = InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) +# InChIKey = UPSPUYADGBWSHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46934000001829 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001011100000010000001100010000111011000001000110100001010111010111111111111000000000000000000000000000 +55.3 0.026145 +64.9 0.041085 +69.2 0.056025 +71.2 0.074699 +72 0.018675 +73.1 0.026145 +77.3 0.00747 +81.2 0.03735 +83.1 0.063494 +85.2 0.048555 +87 0.328677 +91 8.683798 +92.4 0.03735 +93 0.059759 +94.1 0.343617 +97.2 0.070964 +99.3 0.063494 +101.9 0.018675 +104.9 0.026145 +106.3 0.018675 +109 2.009412 +111.1 0.02988 +113.8 0.02241 +119.1 100 +120.1 0.059759 +121.3 0.04482 +127.5 0.018675 +128.4 0.00747 +137.8 0.018675 +141.3 0.02241 +148.9 0.011205 +166.3 2.099051 +168 0.02241 +197.3 0.018675 +206.9 0.119519 +207.6 0.01494 +209.1 0.02241 +212.3 0.336147 +225.5 0.011205 +226.8 0.01494 +258.3 0.108314 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.90187999997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +54.7 0.034725 +57 0.147582 +69.1 0.043407 +71 0.625054 +71.8 0.269121 +76.6 0.026044 +83.1 0.286483 +85 0.694505 +90.3 0.026044 +94.9 0.052088 +101 0.147582 +105.2 0.147582 +114.4 0.13022 +123 1.336922 +124.2 0.763955 +128 0.052088 +139.2 0.060769 +142.9 0.034725 +145.5 0.026044 +147.2 0.043407 +167.4 0.026044 +171.2 100 +174.5 0.052088 +177.5 0.043407 +189 0.052088 +191.4 0.095494 +197.2 0.060769 +203 0.026044 +207.6 0.060769 +218.2 0.182307 +221.2 0.034725 +235.9 0.078132 +236.2 0.355934 +253.3 23.561073 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 +# InChIKey = OLXZPDWKRNYJJZ-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527599995452 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +36 0.804783 +42.8 0.66682 +55.4 0.229938 +57.3 6.829156 +59.3 0.459876 +60.8 0.091975 +68.8 2.230398 +71 10.255231 +72.8 3.173143 +76.2 0.137963 +77.4 0.160957 +79.1 13.152449 +80.9 0.896758 +83.4 1.425615 +85.3 0.206944 +87.3 0.091975 +88.9 0.436882 +91 0.413888 +93.2 0.137963 +95 0.551851 +97 0.18395 +99.1 3.885951 +100.2 2.644286 +101.1 2.943205 +102.4 0.091975 +105.1 4.828696 +107 0.275926 +109.2 0.505863 +111.2 1.241665 +112.9 0.229938 +117 4.621752 +119.4 0.804783 +121 0.252932 +122.5 0.252932 +123.2 20.303518 +128.9 0.298919 +130.2 6.36928 +133.2 0.229938 +136.2 100 +150.9 0.045988 +158 0.321913 +161.1 0.229938 +163 0.068981 +166.3 1.172683 +175.2 1.057714 +179.2 1.034721 +189 0.298919 +191.2 0.068981 +207.1 0.114969 +217.5 0.344907 +235.3 2.023454 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.5 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +81.1 2.912621 +161.1 4.854369 +176.9 3.883495 +202.7 5.825243 +205.8 11.650485 +230.4 3.883495 +243.2 38.834951 +259.9 14.563107 +274.4 9.708738 +275.4 6.796117 +282.8 4.854369 +291.6 100 +308.3 1.941748 +407.6 18.446602 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -272.9456880000498 +# MSLevel = MS2 +# IonizedPrecursorMass = 582 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +132.9 10.588235 +163 23.529412 +296.2 4.705882 +325.5 5.882353 +493.3 3.529412 +565.2 4.705882 +582.5 100 + +# SampleName = Tolmetin +# InChI = InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) +# InChIKey = UPSPUYADGBWSHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46934000001829 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001011100000010000001100010000111011000001000110100001010111010111111111111000000000000000000000000000 +54.9 0.091735 +57.3 0.064214 +63.1 0.02752 +65.2 0.229337 +67.3 0.064214 +69 0.128429 +71.3 0.073388 +72.7 0.073388 +73.9 0.045867 +77.3 0.064214 +79.9 0.110082 +84.9 0.110082 +86.8 0.330245 +91 76.653518 +91.8 0.522888 +93.1 0.862306 +94.3 0.623796 +96.4 0.055041 +97.4 0.110082 +98.7 0.119255 +107.3 0.045867 +108.1 0.394459 +109.1 12.879552 +110.3 0.165122 +118.4 0.110082 +119.1 100 +120.1 0.431153 +121 0.394459 +126.4 0.045867 +138.3 0.100908 +148 0.623796 +166.4 3.962939 +195.6 0.018347 +197.2 0.045867 +207.3 0.128429 +208.7 0.02752 +212.1 0.128429 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -89.81804600000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +82 1.357466 +84.1 1.357466 +100.1 5.128205 +117.2 1.206637 +127.1 3.016591 +128.1 27.903469 +133.1 2.111614 +145.2 30.467572 +146.2 4.072398 +162.2 7.239819 +163.4 100 +179.9 2.413273 +181.5 1.206637 +189.1 0.904977 +303.5 0.904977 +308.4 0.754148 +583.3 1.055807 + +# SampleName = Adenylosuccinate +# InChI = InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 +# InChIKey = OFBHPPMPBOJXRT-VWJPMABRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.31902600001695 +# MSLevel = MS2 +# IonizedPrecursorMass = 464 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110010100011110011110011011100111100001001111111100111101111110111010101111111111011111000000000000000000000000000 +133 0.003996 +135.1 0.851652 +136.1 0.000245 +136.1 2.668912 +146.2 0.010652 +148.1 0.796803 +155 0.04076 +160 0.200496 +161 0.011787 +162.1 8.059227 +164 0.063559 +172.8 0.035261 +174.1 0.01974 +188 1.346286 +192 0.000245 +192 3.020858 +206 2.512918 +206.7 0.018049 +216 0.365711 +234.1 3.900438 +239.1 0.021071 +251.4 0.084999 +252.1 0.000245 +252.1 100 +252.8 0.123207 +321.2 0.011672 +337.7 0.012759 +349 0.011741 +366.1 0.116522 +381 0.035602 +446 0.026132 +463.1 0.151942 +463.8 1.232667 +466.7 0.005459 +467.4 0.010463 +474.9 0.005337 + +# SampleName = N1-Acetylspermine +# InChI = InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) +# InChIKey = GUNURVWAJRRUAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -233.58751599997163 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +70.2 0.005186 +72.2 0.746861 +76.1 0.060415 +81 0.038429 +82.2 0.005139 +84.2 2.068843 +86.2 0.032512 +96.5 0.011328 +99.1 4.797356 +100.1 17.92667 +101 0.094284 +105 0.05343 +110.1 0.01289 +111 0.046868 +112.1 24.696226 +113.4 0.032979 +117.1 0.032529 +127.1 0.006223 +128.3 0.009852 +129.1 98.364425 +130.2 0.327101 +131.1 0.043139 +133.1 0.012085 +139 0.028867 +146.1 0.02016 +153.1 0.006241 +162.9 0.054121 +169.1 0.017361 +170.4 0.040283 +171.1 100 +172.1 0.106067 +177.1 0.01827 +183.2 0.024832 +185.1 0.00439 +186.9 0.06862 +188.2 0.020644 +189.1 0.102975 +203.4 0.012817 +210.2 0.092892 +216.1 0.059064 +226.5 0.030945 +227.2 30.040738 +228.2 0.1923 +229 0.013938 +245.2 1.049973 + +# SampleName = Argininosuccinate +# InChI = InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 +# InChIKey = KDZOASGQNOPSCU-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.91029599999138 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 179 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000000000000000011000101000001100010100100010100001100000110011001000011000101110100011100101111111010010000000000000000000000000000 +81.3 0.042226 +83.2 0.011941 +84.2 0.007376 +85.2 0.07916 +86.2 0.060478 +87.2 0.136398 +88.1 1.859242 +89.2 0.016689 +91.1 0.126507 +93.2 0.271991 +95.1 0.438209 +97.1 0.835143 +98.1 5.278488 +98.9 0.078877 +101.1 0.08427 +103.1 0.013686 +105 1.001938 +106 0.033287 +107.1 0.241401 +109.2 0.097378 +111 0.050315 +112.1 2.158685 +113.1 0.760299 +114 0.212737 +115.1 32.585912 +115.1 0.001133 +116.1 37.112179 +117.1 0.199379 +117.9 0.104765 +119.1 0.167044 +120.1 0.016167 +121.1 0.303963 +122 0.080599 +123.1 0.226548 +125 0.141168 +126.1 0.027871 +127 0.011239 +128.1 0.063854 +129 0.037603 +130.1 0.112413 +131 4.004377 +132.4 0.239962 +133.1 0.001133 +133.1 54.045748 +134 1.326352 +135 0.176357 +135.9 0.022104 +136.9 0.203889 +138.3 0.031111 +139.1 0.005631 +140 4.010575 +141 0.642528 +142 0.067559 +143.1 0.036685 +145.1 0.202993 +145.8 0.058087 +147.1 0.357371 +149.1 1.29464 +150.1 0.116152 +151.1 0.253003 +152.1 0.072578 +153.2 0.050156 +154.2 0.029978 +154.9 0.064522 +155.9 0.010072 +157.1 0.239713 +158 61.290271 +159 8.784089 +161.1 0.452484 +162 0.045998 +163 0.439308 +164.1 0.16309 +165 0.03911 +166 0.371024 +167.1 0.145269 +168.1 0.057634 +169.1 0.051108 +170.1 0.005178 +171 0.199787 +172.2 0.010231 +173 0.151704 +174.2 0.132285 +175.1 1.093108 +176 13.942188 +176 0.001133 +177.1 0.222968 +179 0.879725 +179.9 0.017425 +181 0.027962 +181.9 0.013018 +183 0.196875 +184.1 0.30078 +185.1 0.475177 +187.1 0.129407 +189.1 0.750352 +191.1 0.16411 +192.1 0.113183 +193.1 0.482893 +193.9 0.036346 +195.1 0.210902 +196 0.020053 +197.2 0.035462 +199.1 0.102341 +201 0.031632 +203.1 0.28672 +203.8 0.026183 +205.1 0.060602 +205.9 0.07447 +207.1 0.455883 +209 0.138664 +210 3.914499 +211 0.382874 +212.1 0.216011 +213 0.069938 +215.1 0.030556 +216 0.090365 +217.1 0.241741 +218.8 0.022104 +221 0.383849 +223.1 0.017788 +227 0.245684 +228 24.841852 +229.1 0.5253 +230.1 0.289507 +231.1 0.905228 +231.9 0.004283 +232.9 0.060047 +234.1 0.075206 +235.1 0.293789 +238 0.207718 +239 0.173196 +241.1 0.026149 +242.1 0.067434 +243.2 0.019906 +244.2 0.04235 +245.2 0.25196 +246.1 4.666188 +247 0.285587 +247.9 0.116424 +249.1 0.059526 +251.4 0.045534 +252.7 0.00741 +254.1 0.113093 +255.1 2.568853 +256 1.360749 +257.1 0.043359 +258.1 0.072918 +259.1 0.799613 +261 0.015805 +262.1 0.040605 +263.1 0.060262 +272.2 0.455781 +273.1 100 +274 6.042481 +274.7 0.006798 +281.7 0.022478 +286 0.006617 +286.7 0.008792 +290.1 0.084519 +291.1 1.044447 +292 1.548923 +293.1 0.339697 +294.3 0.045964 +295.3 0.139366 +296.5 0.010197 +297.5 0.010355 +299.5 0.012837 +303.9 0.014819 +308.1 0.07941 +308.9 0.080848 +310.2 0.014729 +311.6 0.012837 +313.4 0.004067 +314.9 0.008055 +316.4 0.181954 +317.6 0.01559 +336.4 0.017731 +340.9 0.016938 +345 0.007568 + +# SampleName = Cystathionine +# InChI = InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +# InChIKey = ILRYLPWNYFXEMH-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -74.70392799996262 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +72.2 0.019047 +75 0.011458 +78.2 0.016231 +79 0.014596 +81.2 0.036075 +83.1 0.011974 +86.2 0.037118 +88.1 0.000379 +88.1 9.301617 +89.2 0.132279 +90.1 0.106191 +93.1 0.023459 +95.1 0.10218 +97.2 0.02108 +99.2 0.104457 +100.1 0.017347 +101.2 0.007729 +102.1 0.041618 +102.9 0.003544 +105.1 0.020447 +106 0.05813 +107.1 0.043561 +108.9 0.00535 +110.1 0.070939 +115.1 0.008541 +117.1 0.033552 +118 0.302094 +119.2 0.018584 +121.1 0.026324 +122.1 0.029932 +123 0.032983 +125 0.039638 +129.1 0.020701 +131.1 0.016167 +132 0.021759 +133.2 0.07402 +134 100 +135 0.543664 +136 0.845019 +137.1 0.033624 +138.3 0.028062 +139.1 0.105356 +140.2 0.004803 +143.1 0.06145 +144 0.009421 +145.1 0.038609 +145.8 0.047465 +147.1 0.076357 +149 1.020776 +151.2 0.174432 +152 0.008237 +153.1 0.024211 +159.1 0.002314 +160 4.02317 +161.1 0.119375 +161.9 0.106665 +163.1 0.037342 +164.9 0.009311 +166 0.030368 +167 0.144607 +174.1 0.006822 +176.1 0.112231 +177 3.468844 +178.1 0.1807 +179.2 0.03362 +180.1 0.022518 +181.1 0.067657 +183.7 0.011948 +184.9 0.013845 +186.1 0.032546 +187.1 0.070378 +188.1 0.10426 +188.9 0.00423 +190.1 0.031233 +191 0.200882 +191.9 0.009265 +193.1 0.032501 +194.2 0.007968 +195.1 0.27928 +197 0.013253 +201.6 0.008525 +204.1 0.215015 +205.1 1.604552 +206 0.962008 +207 0.223324 +222.1 0.231861 +223.1 3.175427 +224.1 0.045405 +225 0.012206 +227 0.006147 +229 0.05481 +230.9 0.016338 +241.1 0.037433 +242 0.012282 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1 +# InChIKey = WIIZWVCIJKGZOK-IUCAKERBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -19.60284399996226 +# MSLevel = MS2 +# IonizedPrecursorMass = 323 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +96.1 0.005051 +97 0.003656 +109.2 0.016709 +111.1 0.016737 +114.1 0.014597 +115.9 0.007765 +127.9 0.016421 +131.1 0.054865 +132.1 0.019547 +139 0.013339 +139.9 0.002709 +149 0.009832 +150.1 0.037461 +161.2 0.003779 +165.1 0.004412 +166.1 0.011715 +171.2 0.022785 +173 0.0216 +177.1 0.039184 +178.1 0.030276 +180.2 0.013533 +187.2 0.027911 +188.1 0.002958 +195.1 0.057515 +206 0.014754 +208.2 0.029626 +211.1 0.015424 +218 0.060238 +221 0.01472 +229.2 0.004555 +234 0.006194 +235 0.051677 +237.1 0.009294 +241 0.763498 +246 0.00974 +247.1 0.034155 +253.3 0.021609 +258 0.005919 +262 0.021132 +265.1 0.003756 +273.2 0.026634 +275 11.238229 +275.8 0.005911 +277.9 0.002415 +279 0.063395 +280 0.005597 +282.9 0.04459 +287 0.464397 +291.1 0.013527 +293.1 0.072143 +297.9 0.019746 +299.2 0.018356 +304.2 0.447093 +305 100 +306 1.374091 +307.1 0.653611 +308.2 0.238556 +309.6 0.020127 +310.4 0.026612 +311.6 0.180142 +312.5 0.035141 +313.7 0.01788 +316.8 0.022936 +317.8 0.078712 +321.2 0.008614 +322.2 0.185187 +323.1 0.572765 +324.2 0.021696 +325.1 0.141034 +325.8 0.002614 +327 0.03134 +327.9 0.022147 +329.6 0.019673 +341.4 0.015575 +346.2 0.028264 +347.1 0.041979 +348.6 0.003577 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 208 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +81.2 0.006473 +83.1 0.012889 +88.2 0.015362 +92.2 0.068687 +93 0.039134 +95.1 0.0119 +96 0.013089 +99 0.032733 +103 0.094808 +107 0.003893 +110.1 3.759327 +111.1 0.113317 +113.1 0.016714 +114.1 0.020632 +120.1 0.000357 +120.1 20.824728 +120.9 0.015055 +123.1 0.098012 +125 0.007775 +126.1 0.003319 +130.1 0.003147 +131 0.005495 +132 0.021596 +134.9 0.005338 +136 0.133617 +137 0.025678 +138.1 0.085038 +145.1 0.018506 +146.8 0.006962 +148 1.341457 +149 0.138138 +150 0.021071 +150.8 0.009178 +152 0.263331 +155.1 0.024843 +161.3 0.894677 +162 0.000357 +162 87.467756 +163.2 0.142003 +164 0.042203 +165.3 0.179656 +166 0.000357 +166 100 +166.7 0.03871 +167.8 0.0163 +171.1 0.050835 +172 0.409401 +174 0.030452 +179.3 0.03001 +180 3.490501 +181.1 0.023187 +182.9 0.031694 +185.6 0.009328 +189.2 1.204896 +190 68.958883 +191 0.015893 +206.3 0.010066 +208 0.314779 +209.1 0.143737 +213.1 0.017282 +225.2 0.004857 +229.1 0.023162 +246.9 0.010812 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -288.595751999992 +# MSLevel = MS2 +# IonizedPrecursorMass = 584 +# NumPeaks = 220 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +161 0.120692 +162.1 0.009291 +162.9 0.004482 +165.1 0.015226 +166.2 0.143465 +167 0.202745 +168.1 0.973836 +169.1 0.287692 +171 0.039524 +172.1 0.085723 +173.1 0.109742 +174.1 0.292537 +175 0.109185 +176.1 2.033347 +177.1 0.025037 +179.1 1.375268 +180.1 0.106484 +181.1 0.02322 +182 0.015831 +184 0.038034 +185.1 0.82222 +186.1 5.623606 +187 0.108701 +188 0.04099 +189.1 0.051564 +190 0.121141 +191.1 0.088351 +192.1 0.200879 +193 0.246787 +194 0.032135 +196.1 0.206052 +197.1 0.050026 +200.1 0.62598 +203.1 8.745497 +204.1 16.92169 +205 0.050389 +206.1 0.133738 +207 0.008237 +208 0.224536 +209.1 0.125332 +210 0.075342 +211 0.472268 +212.1 0.007716 +214.1 0.071308 +218.1 2.927347 +221.1 22.827513 +221.1 0.001211 +222.2 0.032063 +224.2 0.048815 +225 0.035612 +226.1 0.234311 +227.1 0.050995 +228.1 0.955873 +229.1 2.975581 +232.1 0.115968 +235 0.017164 +236 0.036254 +238.1 0.061134 +240 0.052982 +242.1 0.052691 +243.1 0.060734 +244.1 0.129813 +245.2 0.301743 +246.1 46.61589 +247.1 0.232978 +247.7 0.009484 +250.1 0.189772 +253.1 0.145076 +254.1 0.015541 +256.2 0.583791 +259.1 0.044248 +260.4 0.027218 +262.3 0.06226 +263.1 0.001211 +263.1 100 +264 0.226801 +265 0.140436 +266.2 0.017564 +268.2 0.137893 +270.1 0.16591 +271.1 0.328028 +272.1 0.046719 +273.1 0.022203 +274.3 0.067469 +276.1 0.016473 +278.1 0.066705 +284.2 0.17944 +286.1 0.857916 +287.1 0.348305 +288.1 1.116974 +289.1 0.021597 +290 0.009206 +296.2 0.02471 +297.2 0.016994 +301.2 0.62105 +302.3 0.01009 +304.2 2.841116 +305.2 0.054435 +307.2 0.085517 +312.2 0.211951 +314.1 0.268069 +315.1 0.136766 +318 0.018533 +319.2 0.028017 +320.2 0.123272 +321.1 0.053866 +322.2 3.812081 +326.3 0.045181 +329.2 0.023136 +330.2 0.165183 +331.4 0.148382 +332.2 0.908827 +333.2 0.116816 +334.1 0.029919 +335.2 0.009 +336.1 0.074094 +338.2 0.068438 +339.3 0.042916 +340.2 0.186138 +347.1 0.00476 +348.2 0.146771 +349.2 0.30247 +350.2 0.358237 +357.2 0.160992 +358.1 0.030767 +359.3 0.011907 +362 0.045665 +364.1 0.008479 +365.1 0.015831 +367.2 1.492411 +374.1 0.096745 +375.1 0.316848 +381.2 0.339995 +382 0.056446 +386.1 0.065216 +389.2 0.055077 +390.4 0.038604 +391.4 0.144155 +392.1 5.022772 +392.9 0.033431 +396.2 0.023705 +403.1 0.030924 +404.1 0.018896 +406.9 0.006335 +408.2 0.235159 +409.1 0.001211 +409.1 8.35682 +410.1 0.034279 +416.7 0.088303 +420.1 0.009085 +421.2 0.257773 +422.1 0.063314 +429.1 0.029955 +430 0.224257 +432 0.008443 +433.1 0.057742 +437.9 0.197609 +447.1 0.552043 +448.1 0.370144 +448.7 0.006299 +454 0.005293 +454.9 0.159696 +462.9 0.053624 +464.7 0.141405 +471.9 0.054435 +473.1 0.037102 +480.2 0.074009 +482 0.005293 +489.1 0.268505 +490 0.978475 +492.9 0.16385 +506.1 0.078576 +507 1.807503 +508 0.310864 +510.9 0.007025 +518 0.010902 +521.3 0.060928 +523 0.006698 +524.1 1.572114 +525 1.133847 +532 0.039694 +541.1 0.183037 +542 16.506608 +542.7 0.03646 +547.1 0.128554 +548.9 0.148673 +550 0.389331 +555.5 0.016231 +566.2 0.253897 +567 11.027666 +568.3 0.027944 +569.8 0.022082 +571.1 0.016389 +572 0.019708 +575 0.034158 +576 0.044624 +577 0.049469 +581.9 0.008237 +584 0.367152 +588.7 0.01651 +591 0.039573 +591.8 0.005451 +592.7 0.245576 +593.7 0.040699 +594.9 0.027169 +598.5 0.0172 +599.8 0.12303 +605.8 0.025849 +606.5 0.046634 +608.5 0.017358 +609.1 0.013239 +610.1 0.237266 +610.8 0.034728 +611.7 0.010175 +615 0.008237 +616.6 0.074421 +617.8 0.100985 +618.9 0.010017 +621.6 0.012961 +623.8 0.009569 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.866307999956 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +81.1 0.026469 +83.1 0.359045 +85.2 0.01086 +90.1 0.22723 +91 0.015469 +93.1 0.488301 +95 0.198393 +107.2 0.0081 +110.1 0.00015 +110.1 24.070772 +111.1 0.12783 +113.3 0.015116 +115 0.003711 +121 0.038069 +122.1 0.296795 +128.1 0.045218 +135 0.007082 +136.1 0.091285 +137.3 0.192553 +138 6.804181 +139.2 0.065066 +141.1 0.009016 +146.1 0.064272 +148.1 0.018881 +152.1 1.215752 +154.1 0.808204 +156.1 0.00015 +156.1 10.629668 +157.1 0.040932 +159.1 0.03473 +164.1 1.700711 +164.9 0.035453 +166 0.066818 +167.1 0.035118 +171.1 0.02581 +172.1 0.011358 +179.3 0.014762 +180.1 10.38882 +181.1 2.490242 +182.1 0.623748 +183.9 0.007701 +186.1 0.028114 +191.1 0.006669 +192.1 0.00015 +192.1 3.720123 +193 0.005713 +195 0.009303 +198.1 0.535738 +199.1 0.018796 +200.1 0.022126 +201 0.003722 +208.3 0.168233 +209.1 18.779233 +210.1 100 +210.1 0.00015 +211.1 0.547801 +214.6 0.015469 +226.2 1.832893 +227.1 0.971734 +229.1 0.006266 +268.1 0.008222 + +# SampleName = Clonidine +# InChI = InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +# InChIKey = GJSURZIOUXUGAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -24.62864799997533 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 127 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100110001001100001000100110110001100000111110000010010111011000101001101101011010011101000000000000000000000000000 +67.2 0.452817 +68.2 0.200284 +69.1 0.290267 +69.1 63.025747 +70.2 1.976721 +71.2 0.563119 +73.2 0.580535 +82.2 3.082639 +83.1 6.911265 +84 0.400569 +85.2 4.194363 +88.1 0.815651 +91.1 2.647238 +92.2 1.997039 +93 4.661693 +94.1 4.205974 +95.2 4.208876 +97 1.088503 +101.1 1.579054 +102.1 0.580535 +105.1 3.065223 +106.1 1.468753 +107.1 0.908537 +108.1 17.099649 +109.1 12.06351 +110.1 5.43961 +111.1 2.940408 +113.1 2.377289 +114 0.5428 +115 2.394706 +116.1 3.921512 +117 2.882355 +118.2 2.066703 +119 7.384401 +120.1 2.467272 +121.1 5.840179 +123.1 5.480247 +124.2 0.507968 +125.1 0.743084 +128.1 1.669037 +129.1 0.5428 +130.1 0.473136 +132.2 1.396186 +133.1 7.346666 +134.1 10.301588 +135.1 6.095614 +135.9 0.725668 +139 0.763403 +143.1 0.435401 +144 1.613886 +145 6.783548 +145 0.290267 +146.1 2.284404 +147.1 3.335172 +148.1 1.486169 +149.1 0.780819 +150.1 0.397666 +153.4 1.59647 +157.1 3.97376 +159.1 4.679109 +160 7.018664 +161 3.735741 +162 69.278105 +162 0.290267 +163 0.615367 +163.9 11.427825 +166.1 1.59647 +167 0.328002 +168.1 4.205974 +169.1 7.146382 +170.1 2.920089 +171.1 5.60216 +171.9 8.542568 +173.1 1.143653 +174.1 1.54132 +175.2 2.792372 +176.1 2.647238 +177 2.920089 +179.1 0.255435 +182 1.143653 +182.9 0.563119 +184.1 3.465792 +185 23.053032 +186.2 9.776204 +187 12.641142 +188 7.001248 +189 4.499144 +190 1.651621 +190.7 1.901251 +191.9 0.345418 +193.1 1.105919 +194.1 8.850251 +195 37.636063 +196 1.976721 +197 8.992482 +198.1 3.407739 +199.1 5.27706 +201 1.433921 +202.1 0.397666 +205 0.435401 +209.1 1.831587 +210.2 4.101477 +211.3 8.777684 +212.2 39.296392 +213 88.255784 +214 5.314795 +215 18.50164 +216 0.252533 +217.1 0.307683 +217.8 0.200284 +219.2 0.470233 +223.1 0.235117 +226.2 3.065223 +227.1 6.531015 +228.1 100 +229.3 5.857595 +230 39.856608 +230.9 1.213317 +232 5.221909 +235.1 8.052016 +236.2 16.980639 +237.2 8.182636 +239 2.394706 +241.2 0.473136 +242.6 0.16255 +249.1 0.507968 +252 0.563119 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.438163999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +65.2 0.007294 +67.1 0.007696 +68.2 0.021534 +70.2 5.141241 +71.2 0.090968 +72.2 3.93362 +77.1 0.060686 +80.2 0.068464 +82.1 1.071177 +83.1 0.142253 +84.2 2.900109 +85.1 0.1962 +87.2 3.056584 +91.2 0.037719 +94.2 0.057037 +95.1 0.043143 +96.1 0.049012 +97.1 10.552632 +98.1 16.057018 +99.1 3.483151 +100.1 1.702504 +101.2 0.007297 +102.6 0.01721 +104 0.051901 +106.1 1.005581 +109 0.019546 +110.1 0.109855 +111.1 58.609994 +112.1 0.405835 +113.1 100 +114 0.054681 +114.9 0.021217 +117 0.01469 +118.1 1.419164 +119.1 0.095902 +121.2 0.024757 +126.3 0.033181 +127.1 1.10645 +129.2 0.050969 +130 0.114065 +132.1 0.226628 +133.1 0.177766 +134.1 0.012767 +138.4 0.163185 +139.1 17.091416 +141.9 0.044375 +144 0.38387 +145.1 0.212122 +146 5.860469 +147.1 2.188609 +148.1 0.089034 +149.1 7.155103 +158 1.012876 +159.1 12.190383 +160 0.195943 +161.1 1.05418 +162.1 0.011512 +163 0.032185 +170.1 0.078882 +172.1 0.087815 +173.1 0.348314 +175.1 5.45949 +177.1 1.135461 +177.9 0.029645 +184.9 0.011053 +187.1 38.303331 +188.1 7.788109 +189.1 0.979493 +190.1 0.006754 +198.9 0.007098 +200.1 0.037804 +201.1 1.149658 +202.2 0.014577 +203.1 0.043384 +204.1 2.527958 +209.9 0.003624 +212.1 0.011706 +214.1 0.29897 +215.1 0.006908 +216.1 0.281498 +217.1 1.483027 +217.9 0.013445 +218.9 0.003774 +230.1 0.247679 +231.1 0.245337 +232.1 0.683092 + +# SampleName = Cyprodinil +# InChI = InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +# InChIKey = HAORKNGNJCEJBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.873479999977 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 172 +# MolecularFingerPrint = 000000000000000000000100100000000000000000000000000000000000010011000000000010010000000000000000010000000100000100000101110010000000101010000101101101100011010111101000000000000000000000000000 +65.2 1.392963 +66.2 0.669282 +67.2 1.340212 +68.2 0.469266 +69.2 0.524765 +70.1 0.225292 +71.2 0.051652 +72.2 0.087919 +73 0.018683 +74.2 0.115943 +75 0.029673 +76.2 0.020881 +77.1 2.20786 +78.1 1.312187 +79.1 3.10562 +80.1 5.2915 +81.2 2.150713 +82.1 3.768857 +83.2 0.704449 +84.2 1.265481 +85.2 0.253316 +86.2 0.181332 +88.2 0.25936 +89.1 0.789071 +90.1 0.347829 +91.1 11.133591 +92.1 8.311949 +93.1 21.144241 +94.1 4.872238 +95.1 1.700129 +96.1 0.387392 +97.1 0.625322 +98.2 0.071434 +99.2 0.020881 +100.1 0.036266 +103.2 0.317057 +104.1 1.249545 +105.1 0.687415 +106.1 20.492873 +107.1 4.075584 +108.1 68.394197 +109.1 18.989022 +110.1 3.678301 +111.1 0.659391 +112.1 0.172541 +115.1 1.076455 +116.1 4.164492 +117.1 4.972245 +118.1 28.549417 +119.1 25.755909 +120.1 4.250762 +121.1 0.719285 +122.1 0.080775 +123.1 16.69764 +124.1 6.394331 +125.1 1.469892 +126 0.008242 +127.1 0.280791 +128.1 0.307166 +129.1 0.491246 +130.1 1.955643 +131.1 4.787616 +132.1 6.880082 +133.1 66.978815 +133.1 0.01099 +134.1 12.612275 +135.1 2.271601 +136 0.134626 +137 0.017034 +138.1 0.066489 +139.1 0.339586 +140.2 0.633565 +141 0.464321 +142.1 2.558985 +143.1 8.64615 +144.1 62.045474 +145.1 17.1191 +146.1 2.662729 +147.1 1.086346 +148 1.128657 +149.1 1.655071 +150.1 0.459375 +151.1 4.278786 +152.1 0.409921 +153.1 0.185728 +154 0.758849 +155 0.778081 +156.1 2.083125 +157.1 2.058398 +158.1 6.393782 +159.1 25.672936 +160.1 5.459095 +161.1 0.679722 +162.2 0.190674 +163.1 0.064291 +165.1 0.74676 +166.1 0.88743 +167.1 4.634857 +168.1 15.185547 +169.1 8.069183 +170.1 2.929892 +171.1 2.516125 +172.1 0.896222 +173.1 0.599496 +174.1 0.102206 +175.1 0.414317 +176.1 0.012089 +177.1 0.028024 +180.1 0.668732 +181.1 2.35897 +182.1 6.098704 +183.1 8.27854 +184.1 24.128972 +185.1 65.151753 +186.1 12.224333 +187 1.318781 +189 0.326398 +190 0.077478 +191.1 0.965458 +192.1 3.144744 +193.1 1.995756 +194.1 6.71963 +195.1 4.030525 +196.1 4.19911 +197.1 11.378115 +198.1 19.387404 +198.1 0.01099 +199.1 6.615776 +200.1 2.1639 +201.1 0.923147 +206 0.244524 +207.1 2.60833 +208.1 4.140863 +209.1 39.239129 +210.1 100 +211.1 62.913562 +212.1 8.264802 +213.1 0.226391 +214.1 0.029123 +215.1 0.117591 +217.3 0.106052 +219.4 0.062093 +220.3 0.029123 +225.2 0.041212 +226.1 3.091333 +227.2 0.38959 +228.1 0.290681 +229.3 0.008242 +230.2 0.014836 +231.2 29.980295 +232.2 5.192592 +233.1 2.076531 +234.1 2.633167 +235.2 2.043012 +236.1 0.814347 +237.2 0.456628 +238 0.170343 +239 0.053301 +240.1 1.323177 +241.1 0.228039 +242.2 0.110997 +243.2 0.141769 +244.1 0.267053 +245.2 0.100008 +246.1 0.120339 +247.2 0.012638 +249.9 0.030222 +250.8 0.017584 +253.2 0.315409 +254.3 0.058246 +264.2 0.008242 +279.1 0.015386 + +# SampleName = Bentazone +# InChI = InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 +# InChIKey = ZOMSMJKLGFBRBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -64.13924399998905 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000000000000000001001000000000000000000100101100000101000111010011000000110010100110011001100010100001001110100100100001110000111110111100101011111111000000000000000000000000000 +71.2 0.026802 +74.2 0.022931 +80.2 0.036889 +81.1 0.101987 +83.1 0.069262 +85.1 0.049967 +89.1 0.044689 +90.2 0.01648 +92.1 0.172892 +93.1 0.011729 +95 0.00868 +97.1 0.05894 +99.1 0.028796 +105.1 0.042461 +107.1 0.438505 +109.1 0.012023 +111 0.02516 +113.1 0.005571 +117.1 0.480966 +119.1 1.408999 +120.1 0.438212 +121.1 0.077062 +125.1 0.112837 +126.1 0.015659 +134.1 0.038824 +135.1 3.6451 +136.9 3.084257 +138 0.12961 +139.1 0.029324 +140.4 0.022051 +141.9 0.010029 +146.1 0.01648 +149 0.031259 +150.4 0.008093 +151.1 0.058354 +155.1 0.011729 +156 0.031024 +157.1 0.027623 +161.1 0.033253 +162.6 0.077942 +167.9 0.023752 +169.3 0.062283 +170 0.029324 +171.1 0.063398 +172 0.016187 +175.8 0.010908 +177.1 0.21981 +179.2 0.112251 +181 0.905161 +182 0.713912 +183 0.064805 +184.1 0.009208 +185.2 0.009208 +186.2 0.008093 +188.1 0.006158 +189 0.025394 +194.1 0.011436 +195.1 0.109201 +195.9 0.057826 +199 100 +199 0.005865 +200 0.658843 +202.9 0.023752 +205.1 0.047211 +208.1 0.009208 +209.2 0.086035 +213 0.113424 +216.9 0.020116 +218.3 0.073485 +219.5 0.00868 +220.2 0.01953 +221.2 0.036303 +223.1 0.390708 +227 0.009208 +229.1 0.038238 +230 0.048032 +240.3 0.117588 +241.1 0.380093 +242.7 0.010908 +257.2 0.064219 +259.2 0.115652 +260 0.061462 +261.1 0.055598 +263.5 0.013665 +276.4 0.006158 +278.9 0.005865 +284.2 0.011143 +286.9 0.038531 + +# SampleName = Baclofen +# InChI = InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) +# InChIKey = KPYSYYIEGFHWSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -62.93230399998606 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 119 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101001001100000000100110010000100000000011001000011010001100001000101101111111011111000000000000000000000000000 +67.1 0.017905 +69.2 0.127216 +71.3 0.043593 +72.2 0.189175 +77.2 0.982125 +79.1 0.022535 +81.1 0.027322 +83.1 0.088914 +84.2 0.052053 +85.1 0.062643 +86.2 0.061866 +88.2 0.025414 +90.2 0.059022 +92 0.021836 +93.2 0.156252 +95.1 0.455277 +96 0.002707 +97.1 0.174697 +98.2 0.067179 +99.2 0.070217 +101.1 0.0172 +102 0.08021 +103.1 0.04756 +104.9 0.013737 +110.2 0.025494 +111.1 0.124545 +112.1 0.072975 +114.1 0.061671 +115.1 0.21397 +116 0.175928 +118.1 0.016753 +119.1 0.018877 +119.8 0.06926 +120.9 0.0145 +123.1 0.039151 +125.1 0.297003 +126 0.001577 +127.2 0.07008 +129.1 0.106193 +130 0.062895 +131.1 0.076128 +133 0.082694 +134 0.023895 +135.2 0.229572 +136.1 0.02409 +137.1 0.075509 +139.2 0.102867 +140.1 0.110023 +141 14.01664 +142.1 0.047791 +143.1 0.879647 +144.1 0.994984 +149.1 0.038554 +150.2 0.030108 +151 0.00072 +151 20.612685 +152.1 0.042931 +153 0.130463 +154 2.374948 +155 0.647872 +156.1 0.013722 +157.2 0.394276 +158 40.566526 +158.9 0.11466 +160.1 0.057913 +161.4 0.06206 +163 0.177829 +165.1 0.02738 +166.1 0.057568 +167.1 0.17857 +168.3 0.209175 +169.1 0.009496 +171.1 0.646288 +172.1 0.044486 +175.9 0.048302 +177.1 0.081794 +178.1 1.123071 +179 26.363289 +179 0.00072 +180.1 0.005119 +181.1 0.071031 +182 0.107028 +183.2 0.001462 +185.1 0.278053 +186.2 0.087474 +187.2 0.189226 +187.9 0.019871 +193.2 0.002318 +194.1 0.004262 +195.2 0.485991 +196.1 0.00072 +196.1 62.296443 +197 100 +197 0.00072 +198 0.195252 +199 0.196353 +200.2 0.010979 +201 0.006948 +201.9 0.022707 +203.1 0.098727 +209.3 0.063982 +214.1 0.27161 +215 0.467063 +216.1 0.121996 +217.4 0.012959 +218.1 0.011231 +219.6 0.01378 +221 0.05504 +223.6 0.018625 +225.3 0.022045 +226.9 0.018776 +227.8 0.049641 +229 0.012866 +230.9 0.024558 +232 0.009107 +232.7 0.007315 +235.9 0.018488 +237.1 0.021174 +258.9 0.055739 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 16.1596760000009 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +58.3 0.005595 +59.2 0.085125 +62.3 0.005195 +71.1 0.013225 +72.2 0.076442 +73 0.007121 +74.1 3.184846 +76.1 0.273942 +76.8 0.017512 +81.1 0.035932 +83.1 0.170251 +84.2 0.058022 +85.1 0.00505 +87 0.048394 +88.1 0.054643 +89.2 0.089522 +92.1 0.890711 +96.1 0.044107 +97.1 0.020237 +100 0.204766 +101.1 0.029719 +102 0.033207 +103.1 0.069684 +105 0.351002 +107.1 0.016349 +108.9 0.008429 +110.1 0.03437 +112.2 0.009483 +114.1 0.212178 +115 0.050356 +116 0.025687 +117.1 0.041128 +119.4 0.116516 +120 100 +121.2 0.223332 +122 31.100138 +122.9 0.078004 +123.9 0.032844 +125 0.114191 +126 0.004941 +127.9 0.092137 +129.1 0.008683 +129.9 0.030482 +135.1 0.059294 +136 0.025832 +138 0.149869 +138.9 0.011408 +140 0.070593 +141.1 0.004941 +142 1.547626 +143 0.02892 +143.9 4.341724 +144.9 0.048648 +146.1 0.092392 +149 0.018929 +152.1 0.011045 +153.1 0.079276 +153.9 0.315869 +155 0.206328 +156 4.229495 +156 0.003633 +158.2 0.044652 +158.9 0.01842 +160.1 0.246148 +161.9 0.448989 +162.7 0.018675 +163.7 0.01882 +166.2 0.028956 +167.1 0.173375 +169 0.063726 +170.1 0.186092 +171 0.090575 +172 0.062164 +174.1 0.153393 +174.9 0.018929 +176.6 0.019074 +180.9 0.01337 +182 0.03219 +183 0.414728 +184.1 0.756683 +185 1.892524 +186 0.062018 +187.1 0.173375 +187.9 0.09083 +188.9 0.039711 +199.9 0.006104 +200.9 0.121966 +202.1 0.449388 +203.1 1.36851 +204 0.270563 +205 0.021145 +205.9 0.051773 +207 0.043998 +208.5 0.065906 +209.8 0.050865 +215 0.055806 +219 0.050102 +220 0.05101 +221 0.044652 +222.2 0.004541 +224 0.072264 +230.9 0.012316 +244.9 0.016495 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.2571879999773 +# MSLevel = MS2 +# IonizedPrecursorMass = 310 +# NumPeaks = 160 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +87.2 0.008692 +95.2 0.020804 +95.9 0.023936 +97.1 0.041947 +98.2 0.012125 +99.2 0.016484 +100.2 0.009058 +101.1 0.039115 +102.1 0.010441 +103.1 0.075477 +105.1 0.019655 +106.1 0.012529 +107.2 0.03644 +108 0.117241 +110.1 0.180645 +111.1 0.042548 +112.2 0.056643 +113.1 0.066158 +115 0.015779 +117.1 0.215806 +118.1 0.102885 +121.1 0.42322 +122.1 0.022892 +123.1 0.064213 +123.9 0.044819 +125.1 0.071196 +126.1 0.149948 +127.1 0.133242 +129 0.037445 +130.1 0.023088 +131.1 0.035174 +133.2 0.003015 +134.1 0.113482 +135 0.074211 +136 0.122879 +136.9 0.031363 +139 0.039233 +140 0.050157 +142.1 0.033373 +143.1 0.013234 +145 0.212752 +146.1 0.023493 +149.9 0.017907 +151 0.153825 +152 0.294075 +154 0.674982 +155.2 0.05419 +157 0.012007 +158.3 0.025698 +159.1 0.010702 +163 0.091595 +166 0.045236 +167 1.056463 +169 0.150849 +170 0.58682 +171.1 0.144023 +172.1 0.105495 +175.1 0.208419 +176 0.051279 +176.9 0.010741 +178 0.199544 +179 0.696047 +181.1 0.015779 +182.1 0.05941 +183.1 0.133125 +184.1 0.079314 +185.1 0.098069 +186 0.043814 +188 0.007231 +190 0.016823 +191.2 0.092522 +191.9 0.00586 +193.1 0.123702 +194.1 0.012151 +196 1.331236 +197 0.849872 +198.2 0.016628 +202.1 0.016523 +207.1 0.004477 +208.1 0.057883 +210.2 0.02468 +211 0.015518 +213 0.07887 +214.1 0.803082 +215.1 0.599532 +217.2 0.030723 +218 0.007348 +219.4 0.019799 +220.1 0.122018 +221.1 0.131676 +222 0.052767 +222.8 0.012268 +225.1 0.006147 +226.1 0.198317 +228 0.00586 +230.1 0.009214 +231.1 0.066784 +232.1 1.043203 +233.1 0.093488 +234.2 0.025999 +235 0.011446 +236.1 0.035056 +237.1 0.13939 +238.1 0.283008 +241.3 0.038032 +245.1 0.161695 +247.1 0.097703 +247.9 0.020021 +249 0.145994 +250.1 0.894286 +251.2 0.037549 +252.2 0.015805 +253.3 0.008014 +254.3 0.062425 +256 0.818287 +257 0.005821 +259.3 0.009358 +261.9 0.022488 +263.1 0.056839 +264 0.051318 +265.2 0.060415 +267.1 0.067202 +268.2 0.047886 +273.2 0.257427 +274.1 68.585331 +275.1 0.159606 +276.1 0.02006 +277.2 0.305274 +278.1 0.187393 +279 0.012751 +282.3 0.035396 +288.1 0.010924 +289.1 0.049113 +291.3 1.040475 +292.1 100 +293.1 2.593325 +294 0.606175 +295.1 0.282851 +296 0.053694 +298.2 0.014357 +298.9 0.008575 +303.2 0.024759 +306 0.011968 +308.2 0.009776 +309.1 0.679381 +310.2 0.370831 +310.9 0.090838 +312.7 0.013273 +314.2 0.014474 +314.9 0.042548 +316.5 0.032289 +317.3 0.040577 +319.9 0.018912 +332.3 0.006904 +335 0.012386 +337.2 0.028491 +342.2 0.005521 +343.9 0.030958 +344.9 0.04046 +355.2 0.02006 + +# SampleName = S-Adenosylmethionine +# InChI = InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1151.7912560907462 +# MSLevel = MS2 +# IonizedPrecursorMass = 399 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +119 1.299371 +136.1 5.079692 +150.1 5.329996 +150.1 0.368094 +250.1 0.368094 +250.1 100 +264.2 1.225752 +298.1 0.368094 +298.1 28.961608 +299.1 2.2785 +366 0.736187 +398.2 1.1006 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -23.959952000041085 +# MSLevel = MS2 +# IonizedPrecursorMass = 296 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +72.8 0.012355 +97 0.002605 +117.2 0.014621 +118.1 0.012787 +123.1 0.011963 +149.1 0.025486 +161.1 0.019708 +172.9 0.103467 +187.2 0.071864 +199.1 0.002858 +207.1 0.019545 +214 1.395974 +215.1 14.365132 +217.2 0.004071 +219.1 0.004189 +225.1 0.015804 +229.9 0.008848 +232 0.020569 +233.3 0.052666 +236.2 0.017844 +243.3 0.004849 +249.2 0.621445 +250 55.929947 +250 0.000146 +250.9 0.073053 +252.1 0.014753 +266 0.006772 +277.2 0.586767 +278 0.000146 +278 100 +278.9 0.835262 +279.7 0.092084 +280.5 0.03825 +281.4 0.04908 +283.2 0.003272 +284.9 0.004349 +289.4 0.014867 +295.1 0.02603 +296.1 0.005965 +298.1 0.041618 +340.4 0.02437 +347.1 0.012579 + +# SampleName = Allocryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = HYBRYAPKQCZIAE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.89883599996347 +# MSLevel = MS2 +# IonizedPrecursorMass = 370 +# NumPeaks = 199 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001001101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +79.2 0.080372 +91.2 0.005993 +95.5 0.012178 +103.1 0.095344 +105.2 0.110051 +107.1 0.140479 +108.1 0.2385 +109.1 0.047438 +115 0.015138 +117 0.273478 +118.2 0.127208 +119.1 1.764565 +120.1 0.17661 +121.1 0.132639 +122.1 0.1706 +123.1 0.148492 +128.1 0.005773 +129 0.031177 +130.1 1.033783 +131.1 0.665592 +132.1 1.086787 +133 0.212735 +134.1 0.06612 +135.1 1.70556 +136.1 0.441347 +137.1 0.204028 +138.1 0.516712 +143 0.041932 +144.1 0.007284 +145 0.070178 +146.1 0.521232 +147 0.246409 +148.1 1.059815 +149.1 10.762587 +150.1 0.805767 +151.1 2.090213 +152 0.006781 +153.1 1.090477 +156 0.015652 +158.1 0.075709 +159.1 0.76832 +160 1.160214 +161.1 0.640182 +162.1 0.336136 +163.1 1.591919 +164.1 0.374709 +165.1 5.939543 +166 1.259149 +171.1 0.037421 +172 0.040174 +173.1 0.368277 +174 0.354228 +175.1 0.658498 +176 1.722002 +177.1 0.734678 +178.1 3.328194 +179 0.334244 +180.1 0.005006 +181.1 3.378964 +183.9 0.008629 +185.1 0.078385 +186.1 0.190167 +187.1 0.33349 +188.1 100 +189.1 5.624411 +190.1 12.8943 +191.1 2.921707 +192.1 5.477703 +193.1 0.808817 +194.1 0.014392 +194.9 0.091339 +198.1 0.020871 +200 0.244404 +201.1 0.056729 +202.1 0.121197 +203.1 0.087303 +204.1 2.744939 +205.1 0.042799 +206.1 19.12361 +206.9 0.047121 +209.1 0.128543 +210.1 0.044106 +211.1 0.020296 +212.1 0.050894 +214.1 0.079076 +215.1 0.010313 +216.1 0.039925 +217 0.037172 +220.1 0.032394 +221.1 0.112385 +222.1 0.793934 +223 0.006461 +225 0.015822 +226.1 0.174277 +227.1 0.156147 +230.1 0.061746 +231.1 0.05621 +232.2 0.100228 +233.1 0.165677 +234.1 0.059155 +235 0.185751 +236.1 0.025357 +237 0.07068 +238.1 0.665409 +239.1 0.132719 +240.1 0.008007 +241.1 0.453576 +243.4 0.050314 +247.1 0.047661 +248 0.331043 +249.1 0.384608 +250.1 0.139926 +251.1 0.522134 +252 0.09876 +253.1 0.41544 +254.1 0.463127 +255.2 0.005737 +259 0.174535 +260.1 0.312771 +261.1 0.485154 +262.2 0.01952 +263.1 0.761418 +264.1 0.050259 +265.1 0.306095 +266.1 0.247339 +267.1 0.358516 +268 0.062522 +269.1 1.30138 +270.1 0.009483 +272 0.01059 +273.2 0.003814 +274.1 0.239979 +275 0.09523 +276.1 0.755795 +277.1 0.385061 +278.1 0.746182 +279.1 0.924817 +280.1 0.561919 +281.1 1.47499 +282.1 0.146537 +283.1 0.553682 +284.2 0.033885 +285.1 0.232261 +288.2 0.051796 +289.1 0.820339 +290.1 26.329973 +291.1 4.412387 +292.1 0.904326 +293.1 0.362427 +294.1 3.159386 +295.1 0.536202 +296.1 0.160023 +297.2 0.58293 +298.2 0.024647 +299.1 0.505462 +302.1 0.030831 +303.1 0.112902 +304.1 0.457574 +305.2 0.610717 +306.1 7.913827 +307.1 2.295756 +308.2 0.575908 +309.1 2.960602 +310.3 0.024695 +311.2 2.710209 +312.2 0.028157 +316.1 0.030073 +317.1 0.011179 +318.2 0.121263 +319.2 0.351402 +320.2 3.205516 +321.2 12.181342 +322.2 5.594468 +323.2 2.999143 +324 0.133751 +325.1 0.118563 +326 0.085823 +327.1 0.631871 +334.1 0.015211 +335.1 0.252795 +336.1 2.590401 +337.2 6.41526 +338.2 0.199201 +339.1 3.996312 +340.2 1.449267 +341.1 0.098723 +342.2 0.10046 +350.1 3.108778 +351.1 0.063721 +352.2 49.259152 +353.2 0.03494 +354 0.068378 +355 0.149218 +369.4 0.021158 +370.1 0.290127 +381.9 0.047792 +386.3 0.005859 +391.2 0.058247 +392.1 0.006171 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +83.2 0.005579 +85.1 0.035527 +92 0.022105 +94.1 0.027386 +96.1 0.01408 +99 0.15825 +103 0.036557 +109.1 0.004311 +115.1 0.014946 +119 0.178372 +125.1 0.024007 +133 0.058961 +136.1 100 +137 0.934343 +139.7 0.00521 +149.4 0.004435 +153.1 0.031879 +155 0.050087 +156.1 0.036002 +156.9 0.010086 +171.1 0.004449 +178.1 0.037663 +181.2 0.009911 +186.9 0.013819 +187.9 0.005184 +202.1 0.088673 +204 0.004035 +205.1 0.043221 +210.9 0.089198 +212 0.023547 +216.9 0.022105 +222.1 0.011494 +232 0.019478 +236.1 0.005751 +237.1 0.003588 +248.9 0.052456 +250.1 0.077852 +251.1 0.169229 +268.1 0.097603 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1130.310476090699 +# MSLevel = MS2 +# IonizedPrecursorMass = 336 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +208.6 0.019037 +246.1 0.006678 +262.9 0.04246 +265.2 0.024959 +275.1 1.338518 +277.2 0.010644 +278.1 0.074367 +290 0.010366 +291.2 0.740318 +292.2 57.50487 +293.1 0.073838 +293.9 0.038165 +303.1 0.424688 +304.2 3.501244 +305.1 1.453068 +306.1 2.52536 +307.1 0.017179 +320.2 46.721195 +321.2 100 +322.1 0.154783 +323.3 0.066439 +324 0.032738 +324.9 0.023156 +326 0.006394 +331.7 0.00954 +332.4 0.012388 +336.2 1.10444 +336.9 0.006933 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.46521199998392 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +63.2 0.060888 +75.2 0.019182 +81 0.002516 +82.2 0.024836 +84.2 0.019285 +86.1 0.035991 +88.2 0.016183 +91.2 0.021088 +93.2 0.004147 +95.2 0.00254 +96.2 0.012447 +105.1 0.022118 +106.1 0.018182 +107.2 0.005558 +109.1 0.046672 +110 0.00345 +114.1 0.009658 +128.9 0.035746 +135.1 0.101303 +136 0.021212 +139.7 0.009365 +143 0.003306 +145 0.963198 +148.1 0.184549 +150.1 0.007554 +151.3 0.007544 +152 0.000152 +152 100 +153 0.672258 +154.1 0.020874 +164.1 0.106784 +165.2 0.004479 +166 0.024815 +166.9 0.021862 +169.9 0.026691 +174.9 0.009126 +179 0.004811 +180.2 0.044123 +182.1 0.039727 +187.1 0.024457 +190.1 0.026526 +194.2 0.01288 +198.1 0.024392 +199.1 0.010191 +206.1 0.005623 +207 0.013599 +208.1 0.122276 +209.1 0.273447 +211.2 0.00236 +225.1 0.263626 +226.1 0.562188 +227.3 0.004171 +228.9 0.003515 +229.6 0.003883 +230.8 0.008229 +234.9 0.059792 + +# SampleName = DAMGO +# InChI = InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 +# InChIKey = HPZJMUBDEAMBFI-WTNAPCKOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -266.0098400000379 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101100001111010000100010001111110011110010011110011000001110111111111111111111111111000000000000000000000000000 +146.1 0.079449 +156.9 0.010297 +158 0.030606 +162 0.061358 +167.2 0.006149 +173.1 0.004073 +174.1 0.039195 +175.1 0.030526 +179.1 0.196096 +180.1 0.177352 +189.1 0.009326 +189.9 0.006338 +191.1 1.603622 +205.1 0.221662 +207.1 0.064502 +215 0.012922 +217.1 0.130698 +218.3 0.105407 +219.1 4.24657 +223.1 1.89864 +229 0.012218 +235.1 0.182961 +237.2 0.016729 +245.1 0.425617 +247 0.022738 +257.2 0.068872 +258.1 0.010625 +260.2 0.005642 +262.1 1.302923 +263 0.024834 +268 0.01666 +272.2 0.138299 +273.1 0.006369 +274.2 0.021325 +279 0.024923 +280.1 1.472451 +289.4 0.090009 +290.1 4.991965 +292.2 0.34524 +295.1 0.009799 +297.2 0.516474 +300.1 0.006415 +309.8 0.012488 +318.2 0.221181 +322.8 0.005824 +325.2 0.423263 +326.6 0.009558 +328.2 0.005659 +329.9 0.301047 +330.7 0.36107 +331.7 0.146208 +333.1 0.327433 +335.2 0.089589 +336.4 0.005679 +337.1 0.083095 +340.1 0.557239 +341.9 0.003931 +343.2 0.092332 +351.2 0.06075 +355.1 0.047479 +361.2 0.051232 +364.2 0.703254 +365 0.0031 +379.1 0.214002 +382.1 0.470395 +390.1 0.017807 +392.2 0.02129 +396.1 1.239564 +397.1 0.31411 +407.3 0.142034 +408.1 0.388001 +417.4 0.03275 +420.8 0.007314 +421.9 0.00449 +423.1 0.053249 +424.9 1.505938 +428.6 0.013693 +431.2 0.005582 +433.3 0.021363 +435.1 0.230803 +437.1 0.008497 +438.1 0.011553 +439.1 0.015681 +452 1.350619 +453 100 +453.8 0.201332 +454.4 0.044318 +455.8 0.020917 +461 0.371813 +467 0.014438 +468.1 0.255762 +469.1 0.015234 +469.9 0.00951 +478 0.555676 +479.2 0.100679 +495 0.098625 +496 8.578957 +496.8 0.025903 +497.4 0.017068 +498.5 0.036205 +500.2 0.018405 +514 0.420812 +515.3 0.013701 +538.3 0.02616 +543.5 0.007301 + +# SampleName = Cimetidine +# InChI = InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) +# InChIKey = AQIXAKUUQRKLND-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.99151199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000100000000000000010100000000000000000000010000000001011111110010101101001000100010101001100010111110000001010000011000101001111101011010111001000000000000000000000000000 +74.2 0.013466 +76.5 0.01326 +78.1 0.05622 +82.1 0.569824 +83.2 0.005046 +86 0.002967 +86.9 0.00584 +88.1 0.026374 +95.1 8.557701 +98 0.019927 +99.1 2.588643 +100.1 0.102438 +101.1 0.06985 +103.1 6.282189 +104.1 0.059963 +110 0.050247 +112.1 0.24841 +115.1 0.022076 +116.1 0.061962 +117.1 59.427783 +117.8 0.01924 +118.4 0.01336 +120 0.003857 +121.4 0.061412 +125.1 0.036066 +127 0.042815 +128 1.650098 +129 0.175973 +131 0.007362 +132.1 1.934385 +135 0.057211 +137.1 0.078902 +142 0.561359 +151.1 0.936743 +155 0.895658 +159.1 100 +159.8 0.014508 +160.6 0.06106 +170.1 0.077216 +171.3 0.020603 +172.1 9.277621 +192 0.010332 +193.1 1.921172 +197.1 4.834199 +204 0.020251 +206.5 0.014122 +208 0.007384 +210.3 0.025744 +211.1 15.566893 +217 0.004517 +221.1 0.009169 +222.1 2.586332 +226 0.026644 +235.1 0.065006 +236.2 0.167465 +240.1 0.016687 +253.1 0.938133 +293.2 0.040755 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135200000344 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +65.2 0.648721 +75.2 0.005866 +82.2 0.006726 +90.4 0.011449 +91.1 100 +92 0.064379 +93.2 0.029718 +93.9 0.023817 +95.2 0.019884 +96.1 0.0094 +100.2 0.012707 +103.5 0.004475 +105 0.161559 +109 0.01281 +113.1 0.005534 +119.1 0.02096 +120.1 0.012621 +121.1 0.114153 +123.2 0.046475 +126.9 0.010672 +129.9 0.002841 +132 0.002832 +136.6 0.026231 +141.1 0.010992 +147 0.031421 +148.1 12.042713 +149 0.102564 +152 0.094735 +157.1 0.097083 +158.9 0.01419 +162.2 0.013394 +166 0.092636 +167.1 0.086163 +169 0.051668 +178.1 0.031244 +179 0.002323 +180.1 0.012249 +181.9 0.016641 +183.1 0.004429 +184.1 0.314562 +185.1 0.004982 +188.9 0.004405 +199.1 0.08719 +202.1 0.096821 +207.1 0.03384 +208.1 0.052063 +209.1 0.984071 +211 0.002769 +225.3 0.030052 +226.1 3.754305 +227.2 0.053516 +230.9 0.00226 +265.2 0.013789 + +# SampleName = Dapsone +# InChI = InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = MQJKPEGWNLWLTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.22462399998608 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001001000100000000000001000000000100000000010110000110101100000101100101100001011011111000000000000000000000000000 +54.3 0.0139 +79.2 0.032585 +80.2 0.409135 +82.1 0.059009 +85.2 0.002169 +91.2 0.009111 +92.1 7.390613 +93.1 0.352624 +94.3 0.063514 +96.9 0.005913 +107.4 0.009437 +108.1 16.720961 +109 0.125614 +110.1 0.678252 +110.9 0.018533 +112 0.002409 +113.2 0.079386 +114.1 0.039163 +115 0.005356 +123 0.016683 +124.9 0.0164 +131.2 0.00349 +133.1 0.005129 +137.1 0.030258 +139.9 0.009968 +144.9 0.03591 +149.1 0.01024 +155.3 0.056959 +156 100 +157 0.79966 +158 0.005312 +160.1 0.014327 +160.9 0.026533 +174 0.669566 +186.1 0.004165 +186.9 0.027377 +188.2 0.002386 +189.2 0.019492 +195.1 0.010253 +203.1 0.019417 +208.8 0.009192 +213.2 0.005546 +214.1 0.004166 +219.3 0.006551 +220 0.002372 +222.9 0.025401 +231 0.190009 +245.1 0.030504 +248.2 0.101702 +249.1 0.144442 +250 0.010907 +260.1 0.040566 +260.9 0.031314 +261.9 0.004912 +266.2 0.005667 +293.8 0.027386 + +# SampleName = Na-Benzenolarginine ethylester +# InChI = InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) +# InChIKey = YQDHCCVUYCIGSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -176.4665639999521 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001110010000100010100111101001110011001010010000001100101011101101111111111111000000000000000000000000000 +86.2 0.008105 +87.2 0.011253 +88.5 0.03926 +95.1 0.405164 +96.1 0.13498 +97.1 0.175623 +98.1 1.550538 +99 0.060811 +102 0.045215 +104.1 0.101233 +105.1 4.577864 +106.1 0.13091 +111 0.027211 +112.1 0.664578 +113.1 1.694149 +114.1 1.213742 +115.1 0.224974 +116 0.211686 +117.1 0.097494 +122.1 2.908519 +123 0.012549 +124.1 0.09576 +126.1 0.067964 +127.1 0.074942 +128.9 0.01029 +130.2 0.087211 +131.1 0.041993 +132.1 0.011143 +139.2 0.10437 +140.1 0.186042 +141.1 0.594496 +142.1 8.572093 +143.2 0.04155 +144.1 4.551323 +145.1 0.410828 +147.1 0.008882 +150 0.181661 +158.1 0.123882 +159 0.19218 +164.1 0.183819 +168.1 0.005599 +169.1 0.157002 +170.1 1.323796 +172 0.269147 +173.1 1.995525 +174.1 2.375812 +177.9 0.0213 +184.1 0.391746 +186.1 0.337623 +187.1 10.833098 +191.1 0.022579 +192.1 0.434201 +198.1 0.033514 +199.1 0.177427 +200.1 0.815322 +201.1 8.768675 +202.1 1.159244 +204.1 0.009685 +216.1 1.596659 +217.1 0.168576 +218.1 0.038662 +219.1 17.930456 +220.1 1.24334 +221.1 0.010163 +226.1 0.049625 +227.1 1.205284 +229.1 0.006284 +230.1 0.026722 +233.2 0.052633 +243.2 0.251419 +244.1 4.567049 +245.1 1.073602 +247.2 100 +248.1 25.579057 +260.4 0.07806 +261.1 9.36545 +262.1 1.780513 +265.2 1.493244 +272.2 0.149499 +273.1 44.535406 +273.8 0.036867 +278.1 0.012803 +279.2 2.981521 +289.3 0.350981 +290.2 91.527815 +290.9 0.043526 +291.8 0.075924 +292.5 0.026427 +306.1 0.098109 +307.2 2.285557 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -186.4221280000038 +# MSLevel = MS2 +# IonizedPrecursorMass = 528 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +230.3 65.39986 +298.1 6.784798 +301.1 5.898811 +321.1 81.604104 +328.2 22.079739 +344.2 4.966193 +363.2 100 +363.2 2.331546 +379.4 8.393565 +380.9 35.439496 +384.5 10.42201 +511.3 2.331546 +511.3 18.232688 +516.8 23.618559 +519.1 29.400793 +521.6 16.78713 +527 34.786664 +527.6 5.269294 +564.2 27.045931 +577 4.196782 + +# SampleName = Apramycin sulfate +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-UXNWEDNLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -287.5331320000214 +# MSLevel = MS2 +# IonizedPrecursorMass = 540 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +230.2 10.781671 +291.2 69.703504 +326.2 38.113208 +344.2 78.814016 +361.2 33.369272 +378.1 78.059299 +390.1 38.113208 +523.1 14.609164 +531 8.84097 +540.1 100 +565.1 4.25876 +570 31.698113 + +# SampleName = Cytosine arabinoside +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-CCXZUQQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.79651599999283 +# MSLevel = MS2 +# IonizedPrecursorMass = 244 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +69.2 0.13171 +94.1 0.109846 +95.1 0.687048 +100.1 0.007541 +111.4 0.012544 +112.1 100 +113 0.05695 +113.8 0.037112 +114.6 0.020754 +115.8 0.016105 +120.4 0.00242 +123.7 0.005678 +127 0.008559 +129.4 0.024264 +159.9 0.004199 +183 0.03234 +197.9 0.010552 +200.9 0.008145 +208 0.029615 +210.9 0.035087 +212.3 0.00951 +213.9 0.003006 +225 0.01408 +226.2 0.035591 +227.1 0.072672 +243.2 0.152565 +244.1 1.138795 +245.2 0.031205 +289.1 0.004656 + +# SampleName = 7-(2,3-DIHYDROXYPROPYL)THEOPHYLLINE +# InChI = InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 +# InChIKey = KSCFJBIXMNOVSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.7809279999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000001000000000010000001001010110110100011011011110110011100110100001001110001100011001111110111010111011111111111111000000000000000000000000000 +81.2 0.011676 +83.2 0.03717 +84.1 0.219632 +87.2 0.002798 +88.1 0.032741 +92 0.017183 +95.2 0.044113 +96.1 0.222776 +97 0.007814 +98.1 0.023988 +99.1 0.013489 +101.2 0.048079 +102 0.002624 +107 0.024234 +108 0.049097 +110.2 0.032482 +114.1 0.031335 +120 0.025477 +122.1 0.070066 +124 1.802961 +125.1 0.12563 +129 0.009992 +134.1 0.104777 +136.1 1.015934 +137.1 0.113968 +139.1 0.022616 +142.1 0.077034 +143.1 0.164631 +149 0.074062 +152.1 0.721848 +154.1 1.431535 +159 0.035169 +160.1 0.010201 +161.1 0.00554 +162 0.319117 +168 0.012667 +170.1 0.18468 +171.3 0.011932 +172.1 0.211171 +173.1 0.009148 +174.9 0.002693 +180.1 0.085863 +181.1 100 +181.9 0.113587 +185.1 0.010379 +187 0.012721 +189.3 0.007091 +191.2 0.004919 +192.1 0.18791 +193.1 0.242842 +194.9 0.00532 +198.1 1.467902 +199.1 0.019972 +200.9 0.034987 +205.2 0.038884 +207.1 0.077331 +207.7 0.00759 +209.3 0.026219 +211.1 0.791448 +212.9 0.027475 +216.1 0.328554 +219.1 1.557153 +226 0.023328 +236.1 0.007387 +237.1 22.258959 +237.7 0.003082 +255.1 0.865559 +273.1 0.015182 +284.2 0.010164 +299.6 0.030596 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.344224000009035 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +57 0.049922 +60 0.024961 +70.9 0.174727 +73.1 1.042122 +83.8 0.024961 +84.9 0.068643 +87.8 0.062402 +99 0.049922 +104 0.106084 +113.2 0.886115 +120.7 0.049922 +120.9 0.043682 +123.3 0.024961 +124.9 0.037441 +126.2 0.193448 +135.4 0.018721 +137.4 0.024961 +138.2 0.093604 +141.7 0.068643 +142.3 0.068643 +143 0.074883 +148.9 0.043682 +152.2 0.068643 +166.4 0.099844 +167.3 0.455538 +170 0.268331 +175.2 0.174727 +184.2 0.312012 +185.5 3.762871 +202.3 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +58.9 2.209945 +62.9 11.418048 +69 9.576427 +72 0.92081 +73 4.972376 +77 5.709024 +80.9 1.473297 +84.7 1.104972 +89.8 2.209945 +90.8 6.077348 +95.8 12.52302 +99.2 3.314917 +99.9 2.209945 +102 1.473297 +104.2 0.552486 +104.8 1.841621 +107.3 1.104972 +112.9 6.26151 +116.9 2.209945 +117.5 0.552486 +120.9 45.303867 +122.4 0.736648 +131.1 17.495396 +131.9 48.802947 +135.9 1.841621 +145.2 0.92081 +146.1 16.94291 +148.5 0.92081 +149.3 14.548803 +163.4 7.18232 +164.3 100 +181.2 76.611418 + +# SampleName = Tyrosine methyl ester +# InChI = InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1 +# InChIKey = MWZPENIJLUWBSY-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001010000000010001001110000000011001100010000000100011010101110111111111111000000000000000000000000000 +58.9 2.808112 +69.3 0.936037 +73.3 1.560062 +79.3 1.092044 +80.7 1.872075 +82.8 2.4961 +91 96.879875 +93 1.404056 +95.9 0.624025 +99.8 2.028081 +103.3 1.872075 +107.3 5.460218 +113.7 1.560062 +118.5 4.836193 +119.1 81.279251 +121 2.340094 +122.2 1.716069 +123 0.936037 +132.9 2.652106 +136.1 100 +137.3 68.486739 +146.9 2.652106 +151.2 2.184087 +160.5 0.936037 +196.4 1.24805 + +# SampleName = Fenfluramine +# InChI = InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3 +# InChIKey = DBGIVFWFUFKIQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.7601719999809 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000000000000100010111001101110000010000001000010001000001000111101011010111101000000000000000000000000000 +41.2 2.777778 +43 34.722222 +55.2 15.972222 +57.1 15.972222 +59 18.75 +67.4 5.555556 +69.1 18.75 +70.3 3.472222 +71.2 12.5 +73 9.722222 +76.1 19.444444 +77 12.5 +77.9 7.638889 +79.3 10.416667 +80.9 11.111111 +82.1 6.944444 +83.4 10.416667 +86.2 3.472222 +88.6 2.777778 +90.9 12.5 +93 3.472222 +93.4 5.555556 +95.4 18.055556 +96.1 5.555556 +97.1 9.027778 +98.3 16.666667 +99.3 9.027778 +100.8 4.166667 +105.1 22.222222 +106.9 4.166667 +109.3 24.305556 +111.4 6.944444 +113.7 1.388889 +119.3 4.861111 +123.4 6.25 +140.1 21.527778 +147.3 4.861111 +151.2 5.555556 +159.1 100 +179 6.944444 + +# SampleName = Trimethylsulfonium +# InChI = InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 +# InChIKey = NRZWQKGABZFFKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 77 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000100000000000010000001000010100001000000000000000000100000000000000000000000000001000000110000000000100000000000000000000000000000000 +15.2 0.093284 +34.4 0.10661 +40.4 0.079957 +40.9 0.093284 +43 0.772921 +45 0.546375 +46 6.729744 +47 21.894989 +60 0.453092 +61.1 8.702026 +62.1 100 +77.1 25.533049 +136.1 0.079957 +147.6 0.053305 +290.1 0.093284 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 +# InChIKey = BLJRIMJGRPQVNF-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.1876279999792 +# MSLevel = MS2 +# IonizedPrecursorMass = 317 +# NumPeaks = 110 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +30.3 0.037658 +40.9 0.191712 +44.1 0.053063 +56.2 8.048476 +57.3 19.186594 +58.1 0.085586 +60 0.023964 +62 0.066757 +68 0.032523 +69.1 0.073604 +70.1 0.042793 +71 0.094144 +72.1 0.063333 +74 100 +74.9 0.106126 +76.2 0.042793 +80.6 0.01027 +82 0.013694 +83.3 0.015405 +83.9 0.04964 +85.2 0.256757 +86 2.706219 +87.1 0.011982 +87.9 0.311532 +88.6 0.030811 +90.1 0.037658 +92.4 0.006847 +94.1 0.008559 +95 0.063333 +96.2 0.035946 +96.9 0.032523 +98 0.063333 +98.9 0.20027 +100.1 0.326937 +101 0.20027 +101.8 0.030811 +103 0.118108 +104 0.551172 +109 0.020541 +110 0.034234 +110.9 0.112973 +112.4 0.083874 +113.1 11.643074 +114.2 0.080451 +115 0.171171 +116.2 0.047928 +117.1 0.017117 +118.3 0.49982 +120.2 0.080451 +123 0.032523 +123.9 0.042793 +125.2 0.053063 +126.3 0.042793 +127 0.391982 +128 0.236216 +129.2 0.063333 +130.1 0.72919 +131.2 0.071892 +132.1 0.36973 +137.3 0.020541 +138.2 0.029099 +138.9 0.011982 +141.2 0.063333 +142.2 0.044505 +142.9 0.080451 +144.1 8.611629 +145.2 3.562075 +153.1 0.077027 +153.9 0.164324 +154.5 0.015405 +156.2 0.046216 +156.4 0.015405 +158.1 0.725766 +159.1 1.432704 +159.9 0.044505 +161.2 0.020541 +164.9 0.005135 +166.4 0.039369 +167.3 0.285856 +168.3 0.082162 +168.6 0.017117 +170 0.710361 +171.2 0.082162 +172.2 2.764417 +173.3 0.034234 +175 0.20027 +180.3 0.135225 +182.1 0.083874 +182.5 0.017117 +185.2 0.135225 +186 0.272162 +187.4 0.181442 +188.2 36.550213 +193.5 0.061622 +194.4 0.034234 +196 0.037658 +197.1 0.073604 +197.6 0.032523 +198.2 0.030811 +200.3 1.343695 +208.9 0.018829 +209.1 0.017117 +211.2 0.114685 +214.3 0.210541 +226.3 0.068469 +226.7 0.008559 +232.1 0.018829 +243.5 0.667568 +244.4 22.594615 +261.2 1.497749 + +# SampleName = Ethionine +# InChI = InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = GGLZPLKKBSSKCX-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -73.97565599998757 +# MSLevel = MS2 +# IonizedPrecursorMass = 164 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010001001101010100011001001010000001100000001100101111111110010000000000000000000000000000 +44.9 2.567976 +55 2.567976 +56.3 37.009063 +58.9 1.963746 +62.9 1.963746 +68.9 17.522659 +70.2 1.057402 +71.2 3.625378 +72.9 12.839879 +73.8 20.845921 +74.8 64.048338 +78 0.60423 +83 1.963746 +84.1 5.589124 +84.8 7.854985 +87.1 5.287009 +87.4 1.359517 +91.3 1.812689 +99.6 1.661631 +101.2 16.314199 +102 52.114804 +105.3 1.359517 +111.2 11.178248 +115.1 42.900302 +118.2 99.39577 +118.9 24.320242 +129.3 7.703927 +147.2 100 +164.3 11.178248 + +# SampleName = Tyrosine methyl ester +# InChI = InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1 +# InChIKey = MWZPENIJLUWBSY-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001010000000010001001110000000011001100010000000100011010101110111111111111000000000000000000000000000 +49.9 0.162707 +77.8 1.561992 +99.8 3.026359 +106.6 0.130166 +119.1 1.171494 +119.8 0.097624 +121.3 0.195249 +132.1 0.162707 +135.9 11.194273 +137 1.464367 +137.4 0.520664 +146.2 0.585747 +147.1 1.106411 +161.1 2.310446 +164.3 0.813537 +178.1 0.423039 +179.2 51.057598 +196.1 100 + +# SampleName = 3,3',5-Triiodothyronine +# InChI = InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +# InChIKey = AUYYCJSJGJYCDS-LBPRGKRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 202.67213599993283 +# MSLevel = MS2 +# IonizedPrecursorMass = 652 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011011100010010000110011110101110111111011111000000000000000000000000000 +169.2 0.417362 +203.4 1.252087 +508.3 3.505843 +532.3 0.584307 +592.8 0.417362 +606.1 31.719533 +634.9 3.505843 +652.1 100 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.950637999987975 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +56.9 40 +70 60 +77 30 +80.9 80 +92.2 100 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.950637999987975 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +68.3 57.142857 +79.3 57.142857 +80.7 28.571429 +92.2 100 + +# SampleName = 3,3',5-Triiodothyronine +# InChI = InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +# InChIKey = AUYYCJSJGJYCDS-LBPRGKRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 202.67213599993283 +# MSLevel = MS2 +# IonizedPrecursorMass = 652 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011011100010010000110011110101110111111011111000000000000000000000000000 +203.2 0.452489 +287.5 0.452489 +450.1 0.81448 +479.4 0.723982 +508.2 21.628959 +588.7 0.361991 +592.8 3.529412 +605.3 2.895928 +606.2 100 +635.1 4.705882 +651.9 12.39819 +652.4 3.61991 +715 0.180995 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +41.1 3.288364 +42.7 0.210793 +44.7 0.126476 +55.2 2.824621 +58.3 6.618887 +59 1.391231 +68 100 +69.2 3.667791 +73.2 0.590219 +73.8 0.168634 +78.2 0.168634 +80 0.210793 +83.3 0.632378 +86.1 95.278246 +96.9 0.927487 +99.9 0.252951 +132.1 0.716695 + +# SampleName = Tropine +# InChI = InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8- +# InChIKey = CYHOMWAPJJPNMW-RNLVFQAGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.64009999998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 142 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000000010100000101001110000011001001100010100110001111001000010100010001101010011110110111000000000000000000000000000 +29.3 0.235849 +31.9 0.86478 +39.2 1.886792 +41.2 15.172956 +42 7.861635 +43.1 13.286164 +44.2 7.232704 +51.2 4.166667 +53.3 1.572327 +55.3 22.877358 +56.2 27.279874 +57.3 69.968553 +58.3 33.097484 +60.1 1.808176 +65 17.845912 +67 74.685535 +67.9 42.216981 +69 9.198113 +70 12.657233 +71.9 0.471698 +73.6 0.471698 +77.1 100 +77.9 4.009434 +79.2 5.896226 +80 2.515723 +81.1 6.996855 +82.2 14.622642 +83.2 13.050314 +84.9 0.393082 +91 67.45283 +93.2 9.984277 +94 3.616352 +95 6.210692 +96.3 6.446541 +98 26.650943 +105.2 0.628931 +108.2 3.144654 +109.2 0.550314 +110 0.235849 +111.3 0.628931 +124 1.650943 +142.3 5.031447 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +52.8 0.188947 +65.1 1.039206 +66 0.28342 +73.8 3.542749 +76.6 0.519603 +77 7.179972 +78.9 1.086443 +88.9 2.692489 +90 4.629192 +91.1 100 +95.1 0.519603 +100.9 1.086443 +102.1 1.228153 +103.2 4.912612 +104.2 0.614077 +105.3 2.550779 +105.9 0.614077 +114 0.330657 +115.3 53.519131 +116.2 8.880491 +117.1 67.312234 +118 75.059046 +118.9 0.14171 +126.7 0.70855 +127.1 2.928673 +127.9 2.881436 +130.1 17.855456 +131 0.99197 +131.9 4.912612 +140.4 1.369863 +141.6 2.409069 +142.1 14.218233 +143.1 21.398205 +144.2 1.322626 +145.3 0.56684 +157.1 0.236183 +170.3 0.472367 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +42.3 0.761145 +43.2 0.996738 +44.9 0.616165 +51.9 0.888003 +55.3 12.232693 +57.2 15.549112 +59.1 1.377311 +66.6 0.453063 +67 7.756433 +68 7.919536 +69.2 30.155854 +71.1 1.631026 +73 0.851758 +77.2 0.815513 +79.1 0.126858 +80.7 0.163103 +84.2 0.163103 +91.2 0.14498 +92.9 0.090613 +94.2 22.055092 +95 100 +112.2 72.490033 +134.9 0.163103 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +40.9 0.169895 +43.1 5.198777 +57.3 0.781515 +63 0.203874 +64.4 0.101937 +67 1.936799 +69.4 0.237853 +71 0.339789 +71.9 0.135916 +72.7 0.543663 +79.2 0.30581 +80.6 0.101937 +83.1 0.30581 +84 0.407747 +84.8 0.6456 +86.2 0.237853 +87 0.509684 +91 0.101937 +94 0.577642 +97.2 0.30581 +101.1 0.203874 +109 0.407747 +112 0.441726 +112.3 0.441726 +114.3 0.475705 +119.2 3.329935 +121 0.339789 +122.9 0.169895 +124.7 0.203874 +128.2 0.271831 +133.1 0.135916 +135.2 0.883452 +136 100 +137.1 0.509684 +142.8 0.747537 +144.9 0.203874 +148.2 8.460754 +157.5 0.407747 +159.3 1.461094 +170 0.135916 +171.2 0.339789 +175.3 0.611621 +185.1 4.587156 +186.9 0.407747 +202.4 2.208631 +203.2 0.849473 +203.5 0.237853 +220.2 1.630989 + +# SampleName = Sulindac +# InChI = InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- +# InChIKey = MLKXDPUZXIRXEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -95.51962400001912 +# MSLevel = MS2 +# IonizedPrecursorMass = 357 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000011000000011100100100000100100001000001100001001001011011010000100010000001111000001010100100001110111000110101101111000000000000000000000000000 +63 4.316547 +68.9 6.47482 +81.3 2.877698 +136.3 1.438849 +161.2 7.194245 +162.1 2.877698 +233.4 100 +234.3 11.510791 +247.3 24.460432 +248.2 42.446043 +280.3 17.266187 +295.3 12.94964 +297.6 4.316547 +340.2 3.597122 +342.7 2.877698 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +43.1 0.819403 +56.9 0.393314 +66.9 0.327761 +70.9 0.294985 +83.2 0.491642 +85.2 0.950508 +87 0.393314 +90.3 0.262209 +91.4 0.196657 +95.5 0.196657 +96.9 0.262209 +98.7 0.294985 +105.3 0.262209 +106.8 0.065552 +109.1 0.098328 +114 0.294985 +119.1 0.688299 +124.8 0.262209 +129 0.85218 +135 0.557194 +136.1 100 +139 0.098328 +141.1 0.360538 +142.4 0.229433 +143 0.557194 +147.3 0.360538 +148.3 16.060308 +148.9 0.163881 +152.4 0.163881 +156.9 0.229433 +158.9 0.524418 +164.2 0.42609 +169.5 0.098328 +170.3 0.196657 +171.4 0.557194 +174.9 0.884956 +185.2 6.719108 +188.3 0.917732 +202.3 31.792855 +203.2 3.769256 +205.1 0.131105 +220.3 91.215995 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.84767599996394 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +77.1 0.740741 +91 100 +105 11.604938 +112.2 2.962963 +114 0.987654 +116.2 40.987654 +120 18.518519 +135.9 0.987654 +146.7 0.493827 +152.4 2.222222 +154.8 0.987654 +171.4 1.481481 +177.2 23.703704 +178.2 9.382716 +186.9 4.938272 +188.3 4.938272 +199.4 7.160494 +206.1 2.962963 +214.4 0.740741 +238.9 1.728395 +248.4 0.987654 +263.4 79.012346 +307.5 26.17284 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +43 0.011481 +44.8 0.006379 +50.1 0.025514 +55 0.281931 +57.3 0.086748 +59 0.063785 +68 0.005103 +69.3 0.054855 +71 0.010206 +71.4 0.002551 +73 0.219421 +81 0.047201 +83 0.669745 +84.9 0.00893 +89.1 0.076542 +93.3 0.014033 +94 0.031893 +95 0.20794 +97.1 0.016584 +100.1 0.047201 +100.9 2.011788 +107.1 0.085472 +109.1 0.049753 +112.1 100 +113.4 0.036995 +119.1 0.00893 +121 0.17222 +122.1 0.020411 +124.8 0.006379 +129.9 0.01786 +132.9 0.021687 +134.9 0.057407 +137.4 0.024238 +139.1 0.014033 +147.8 0.014033 +149.1 0.011481 +152.8 0.010206 +155.9 0.005103 +163 0.260244 +167.2 0.01786 +177.2 0.160739 +195.3 0.192632 +212.1 0.025514 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +50.2 0.012772 +56.9 0.002947 +68 0.092353 +69.2 0.002947 +72.6 0.005895 +81 0.010807 +82.8 0.018667 +85.9 0.013755 +91 0.006877 +94.9 0.079581 +100 0.028492 +100.9 0.454889 +104.7 0.00393 +105.8 0.00393 +107 0.010807 +107.8 0.006877 +108.9 0.004912 +112.1 100 +113 0.048142 +121 0.062879 +122.4 0.033404 +125 0.00393 +129 0.004912 +132.9 0.00786 +134.8 0.017685 +137 0.005895 +138.2 0.00786 +138.8 0.006877 +148.2 0.072704 +149.5 0.004912 +151.1 0.004912 +152 0.035369 +152.9 0.008842 +163.3 0.13853 +176.2 0.014737 +177.4 0.701492 +178.8 0.00393 +180.2 0.033404 +194.1 0.013755 +195.4 0.840022 +212.3 15.461325 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.84767599996394 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +70.2 4.33526 +91 100 +99.1 1.011561 +105.2 1.878613 +112.3 0.867052 +116.1 2.456647 +120.2 1.589595 +248.2 8.959538 +263.3 3.612717 + +# SampleName = Succinylcholine +# InChI = InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 +# InChIKey = AXOIZCJOOAYSMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000101100110100011001011001000101011100011110001111111110010000000000000000000000000000 +40.8 0.447761 +55 1.19403 +58.4 0.746269 +60.1 2.38806 +62.8 0.597015 +65.5 32.38806 +67 0.895522 +71.1 1.791045 +71.8 1.19403 +72.9 1.044776 +73.9 1.791045 +79.8 52.537313 +80.9 10 +83.1 2.238806 +84.9 1.343284 +86.2 12.238806 +93.5 100 +98.5 5.820896 +100.1 1.044776 +102.7 2.985075 +104.1 3.880597 +110.2 1.343284 +113 1.641791 +115.8 70.597015 +127.1 1.641791 +128.2 4.776119 +145.3 5.970149 +157.9 2.089552 +170.9 2.238806 +186 1.641791 +203.9 0.298507 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +71.1 0.016386 +76.8 0.006555 +82.4 0.013109 +84.7 0.009832 +86.8 0.026218 +102.7 0.013109 +118.2 0.183528 +126.3 0.009832 +127.1 0.042605 +128.5 0.022941 +129.8 0.022941 +131.9 0.226133 +133 0.032773 +141.3 0.013109 +144.1 0.095041 +145.3 0.055714 +146.1 1.061842 +146.6 0.032773 +148.8 0.029496 +155 0.016386 +159.2 0.563694 +169.9 0.081932 +173.3 0.022941 +187.2 0.108151 +188.2 68.62321 +205.1 100 +223.4 0.045882 +410 0.006555 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +44.9 0.932401 +59.2 2.331002 +62.8 0.699301 +68.9 1.165501 +77.3 2.097902 +80.9 1.165501 +91 100 +93.8 2.564103 +95.1 31.934732 +97.3 0.4662 +103 2.564103 +105.2 6.060606 +107 4.195804 +108.9 2.797203 +114.4 0.699301 +117.8 1.864802 +118 4.428904 +119.1 65.268065 +121.2 13.286713 +122.1 19.81352 +123.1 45.221445 +135.9 42.424242 +146.8 8.624709 +182 1.398601 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 182 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +49.8 1.277584 +62.8 0.638792 +63.9 0.348432 +67.8 0.406504 +68.4 0.29036 +78.3 3.426249 +81.8 0.987224 +86.6 0.232288 +88.4 0.174216 +93.3 0.464576 +95.7 0.29036 +102.9 0.87108 +105.2 1.16144 +108.6 0.174216 +119.1 1.974448 +121 7.375145 +122.2 10.917538 +123.1 1.045296 +133 0.522648 +136 12.13705 +145.5 0.406504 +146.8 2.32288 +149.7 1.219512 +165.2 44.425087 +182.1 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +55.2 0.078565 +61.7 0.065471 +70.9 0.091659 +74 4.111562 +81 0.144036 +83.8 0.052377 +85 0.144036 +90.9 1.270132 +92.7 0.065471 +102.8 0.065471 +103.2 0.117847 +105.4 0.209506 +105.8 0.065471 +111.2 0.052377 +113.4 0.052377 +115.1 3.299725 +116.4 0.445201 +117 9.12662 +118 90.532932 +127 1.518921 +128.2 0.445201 +130.3 5.90546 +131.9 14.80948 +140.2 0.065471 +142 8.838549 +143.3 9.676575 +144.1 22.390991 +145.1 0.602331 +146.1 100 +149 0.078565 +157.9 0.078565 +159.1 6.939898 +159.9 1.060626 +164 0.052377 +170.3 10.776483 +188.4 7.044651 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 205 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +61.8 0.047975 +71 0.11651 +74.2 0.582551 +80.7 0.047975 +85 0.041121 +87 0.027414 +105.3 0.137071 +115 0.082242 +116.8 0.280995 +118.1 3.406209 +121.3 0.130217 +127 0.089096 +128.9 0.034268 +129.9 0.644233 +131.9 2.926462 +133.5 0.047975 +134.9 0.027414 +142 0.719622 +142.9 0.418066 +144.1 8.094031 +146.1 56.377219 +148.9 0.047975 +159.1 6.730176 +160.2 0.644233 +163.9 0.027414 +170.1 3.207457 +176 0.061682 +188.2 100 +205.2 1.117127 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.894527999985257 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +58.8 0.099867 +92 6.391478 +93.1 0.133156 +95 0.332889 +95.3 0.133156 +101 5.725699 +104.9 0.233023 +108.2 10.719041 +111.1 0.066578 +119.4 2.762983 +137.5 0.233023 +142.3 3.828229 +142.8 0.099867 +147.9 0.199734 +156.1 100 +163.3 1.797603 +182.9 0.732357 +190.2 1.631158 +203.4 0.399467 +221.5 2.430093 +239.4 1.731025 +256.2 45.372836 + +# SampleName = 2-BENZYL IMIDAZOLINE +# InChI = InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) +# InChIKey = JIVZKJJQOZQXQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399998045 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000000000000001011100110000001100001000100010000001100000111110000011000000011000101001101101011010011101000000000000000000000000000 +44.1 0.064582 +60.8 0.002516 +68.8 0.004194 +69.9 0.003355 +72 0.007548 +73.6 0.005871 +74.1 0.00671 +83.1 0.008387 +84.2 0.007548 +85.2 0.005871 +87 0.009226 +87.9 0.007548 +91.1 0.366522 +97.8 0.015936 +101.1 0.010065 +101.6 0.002516 +102.7 0.031033 +104.6 0.010903 +106 0.031871 +107.8 0.009226 +115 0.010065 +115.2 0.007548 +117 0.028517 +118.2 0.028517 +120.3 0.005871 +125.9 0.034388 +129.2 0.005032 +130.3 0.005871 +131.9 0.166067 +132.9 0.055356 +142.9 0.011742 +144.1 0.066259 +146.4 0.003355 +159.1 0.020968 +160.2 0.063743 +161.2 100 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +40.9 2.173913 +43 28.140097 +54.9 0.483092 +57.2 2.898551 +65 1.570048 +67.1 8.333333 +68.2 0.483092 +68.9 0.966184 +71.2 0.603865 +73 1.449275 +83.9 1.811594 +85.3 0.724638 +86.3 0.483092 +92.1 1.690821 +94.1 4.830918 +105 2.294686 +107.2 1.328502 +109.2 2.294686 +115 0.483092 +116.8 0.483092 +119 45.410628 +120.8 2.777778 +128.7 0.966184 +134.9 1.086957 +136.1 100 +137 3.019324 +148.2 4.830918 +157.5 1.086957 +158.2 0.845411 +185 2.05314 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -21.940083999993476 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +22.2 100 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914800000702 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +42.8 0.902613 +56.1 38.954869 +57.2 3.325416 +58.7 0.142518 +60.9 0.570071 +69.2 2.327791 +69.8 8.266033 +71.9 0.095012 +74 100 +75.7 0.23753 +84 10.498812 +85.4 11.638955 +88.2 2.422803 +101.9 15.771971 +102.8 1.235154 +120.1 3.515439 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.05814399997735 +# MSLevel = MS2 +# IonizedPrecursorMass = 342 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +40.9 7.260274 +54.8 0.182648 +66.9 1.141553 +69.3 49.863014 +69.8 2.922374 +82.9 0.319635 +85.2 0.502283 +87.3 0.365297 +95 0.091324 +101 0.228311 +105 4.383562 +127.3 0.502283 +147.4 0.410959 +159.1 100 +163 0.410959 +173.3 4.109589 +185.3 0.136986 +187.1 5.114155 +191.1 3.607306 +213.9 0.136986 +220 0.182648 +256.1 0.273973 +342.1 0.273973 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.5475479999659 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +45.9 0.545703 +71 0.136426 +81 5.047749 +83.5 0.113688 +86.9 0.045475 +90 9.959072 +99 4.66121 +103 0.295589 +103.4 0.09095 +117.1 15.666212 +121.2 0.295589 +123 0.295589 +127.1 100 +132.9 0.227376 +135.4 0.250114 +145.4 0.250114 +152.7 0.113688 +154.1 0.295589 +156.7 0.159163 +165.2 0.318327 +179.4 0.363802 +194.1 0.227376 +196.4 0.068213 +197.9 0.136426 +201.2 0.159163 +202.4 0.068213 +205.6 0.386539 +207.1 1.568895 +208.2 0.454752 +211.1 0.727603 +225.2 1.182356 +226.5 4.456571 +243.4 25.670759 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +41 19.565217 +43.2 10.869565 +44.7 13.043478 +60 41.304348 +66.6 10.869565 +73.9 10.869565 +78.8 8.695652 +81 100 +110 32.608696 +188.9 13.043478 +596.4 4.347826 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +29 2.325581 +39 1.395349 +40.9 4.186047 +44 5.116279 +45 7.44186 +46 7.906977 +56.1 100 +57.3 17.674419 +58.2 1.860465 +60.1 13.488372 +73.8 7.906977 +84.2 3.72093 + +# SampleName = TRIETHYLENETETRAMINE +# InChI = InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2 +# InChIKey = VILCJCGEZXAXTO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -160.42257599997356 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100101010000100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +42.3 1.449275 +44.1 100 +56.1 3.913043 +67.8 0.869565 +70.1 31.884058 +83 1.304348 +84.2 25.797101 +85.1 1.304348 +87 5.652174 +97.8 0.869565 + +# SampleName = TRIETHYLENETETRAMINE +# InChI = InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2 +# InChIKey = VILCJCGEZXAXTO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -160.42257599997356 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100101010000100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +44 89.762611 +56.4 4.154303 +57.8 1.186944 +60.9 1.780415 +68.6 0.593472 +70.1 62.759644 +72.3 1.186944 +83.2 0.74184 +84.3 61.5727 +84.9 7.715134 +87.3 100 +98 2.077151 +104.1 0.74184 +113.4 7.121662 +114.9 0.890208 +130.1 3.115727 + +# SampleName = TRIETHANOLAMINE +# InChI = InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 +# InChIKey = GSEJCLTVZPLZKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46933999998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100110000100010000100010000101100000100010001011011000001100000011100001011111010010000000000000000000000000000 +35.7 0.002965 +50 0.247561 +64 0.655223 +68.3 0.020754 +70.2 0.050402 +70.7 0.004447 +73.2 0.398767 +76 0.04299 +78 0.077085 +82.1 0.059296 +84.1 0.023718 +85.1 0.011859 +86.3 0.013342 +88.1 0.225325 +96.3 0.034095 +99.9 0.008894 +100.9 0.323164 +103.8 0.022236 +104.3 0.035578 +105.5 0.016306 +106.3 0.085979 +113.9 0.346883 +115.3 0.27721 +118.2 0.053367 +132 2.196923 +133.2 1.820392 +150.3 100 + +# SampleName = Tropine +# InChI = InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8- +# InChIKey = CYHOMWAPJJPNMW-RNLVFQAGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.64009999998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 142 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000000010100000101001110000011001001100010100110001111001000010100010001101010011110110111000000000000000000000000000 +32.3 0.028991 +41 0.050734 +43 0.250045 +43.9 0.086972 +44.7 0.014495 +55.1 1.098025 +57.1 0.793622 +58.2 3.12013 +60.3 0.115963 +65.2 0.123211 +67 4.384852 +67.9 0.420366 +69 1.03642 +69.8 0.634173 +71 0.04711 +72.1 0.028991 +77 3.054901 +79.1 0.250045 +80 0.050734 +81.3 1.029172 +82.2 0.442109 +83.1 2.032977 +85.3 0.674035 +85.9 0.206559 +90.3 0.018119 +90.9 7.468744 +92.3 0.050734 +93.1 13.737996 +94.4 0.054358 +95 1.355318 +96 0.905961 +97.3 0.043486 +98.1 23.337561 +100 0.18844 +104.9 0.021743 +107.2 0.105092 +108.2 0.065229 +109 0.246421 +111.1 1.464033 +122.1 0.108715 +124.3 2.373618 +140.1 0.043486 +141.4 0.086972 +142.3 100 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +42.2 11.111111 +55.8 6.944444 +66.3 8.333333 +66.9 100 +67.8 16.666667 +69.1 55.555556 +72.7 6.944444 +83.4 5.555556 +84.9 5.555556 +94.9 12.5 +122.2 16.666667 +123.1 11.111111 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.03458409068435 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +38.7 0.019009 +42.2 0.02765 +69.3 0.100232 +72.8 0.006913 +77.8 0.005184 +80 0.495973 +81 7.095704 +82.7 0.012097 +84.4 0.012097 +84.9 0.029378 +85.4 0.005184 +87.5 0.008641 +95.1 0.114057 +95.9 0.024194 +105.1 0.022466 +109 0.020738 +113.2 0.188366 +113.9 0.022466 +119 0.012097 +121 0.043203 +122.2 100 +123.2 0.058756 +124 0.017281 +125.9 0.324889 +130.3 0.022466 +137.4 0.008641 +139 0.013825 +142.9 0.022466 +144.2 20.079148 +146.9 0.006913 +151.9 0.012097 +154.9 0.010369 +156.2 0.036291 +166.4 0.010369 +189.6 0.003456 +220.1 0.005184 +230.2 0.006913 +234.5 0.006913 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +51.6 0.315789 +55.3 4.526316 +55.8 3.052632 +60.1 1.052632 +61.1 3.789474 +62.1 17.473684 +70.2 0.736842 +74 28.631579 +84 4.315789 +85.2 8 +88.1 15.578947 +102.2 8.842105 +102.8 22.526316 +120.1 100 + +# SampleName = Trigonelline +# InChI = InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 +# InChIKey = WWNNZCOKKKDOPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 945.0455360000092 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000000001000000000100000001000110000000000000100000000111000000000000010000001000101000101111111111000000000000000000000000000 +39.2 0.459418 +40.9 2.654416 +41.9 1.761103 +43.1 0.408372 +45 0.357325 +51.2 2.628892 +52 1.199592 +53.1 9.49464 +54.1 0.102093 +59 0.382848 +64.9 42.80245 +66 11.128127 +67.2 18.019398 +68 0.740174 +69.2 0.255232 +76.9 6.482899 +77.9 68.734048 +79.1 33.792751 +80.1 7.248596 +82.3 0.638081 +89.9 0.229709 +90.8 0.663604 +91.9 100 +93.1 33.205717 +94.1 75.599796 +95.2 0.510465 +96.2 6.023481 +104.9 0.587034 +110.3 9.596733 +119.9 0.229709 +123.8 0.204186 +135.9 1.174068 +138 6.942318 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -298.9497800000436 +# MSLevel = MS2 +# IonizedPrecursorMass = 516 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +237.9 15.384615 +400.1 19.230769 +408.5 19.230769 +516.7 100 + +# SampleName = Tropinone +# InChI = InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+ +# InChIKey = QQXLDOJGLXJCSE-KNVOCYPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -106.99003599998491 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000000010100000001001110000001001001100010100110000111001000010000010001101010111010110111000000000000000000000000000 +42 0.268176 +42.9 0.312872 +44 0.193683 +53.1 0.07946 +55.2 1.042908 +56.3 0.481724 +57.2 3.85876 +58.1 1.112435 +64.9 0.208582 +67 5.681367 +68 0.531387 +69.1 3.257847 +70.1 1.191895 +74.2 0.03973 +79.2 1.604092 +80 0.218514 +81.1 3.228049 +82.1 30.025824 +83.1 3.93822 +84.1 0.094358 +91.3 0.099325 +94.5 0.049662 +96.2 2.031188 +98 100 +98.7 0.03973 +106.7 0.074493 +109.2 0.834327 +122.4 0.218514 +123 0.03973 +140.2 39.88379 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -100.38043200000857 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +57.1 0.814565 +69.1 8.801708 +69.9 0.070449 +76 0.332431 +83 0.081457 +85.1 0.220153 +86.9 0.125487 +90.8 0.004403 +97.2 0.154107 +99.1 0.011008 +100.8 0.026418 +103.1 0.369857 +104.9 0.037426 +107.4 0.022015 +109.9 0.07265 +111.2 0.039628 +115.3 13.984105 +116.9 0.050635 +119.2 0.030821 +121.2 0.039628 +125.1 0.039628 +127 0.123286 +128.9 3.154789 +133 1.519054 +135.3 0.024217 +139 0.013209 +141.1 4.662836 +143.1 0.017612 +146.9 0.006605 +153.2 0.035224 +155.1 2.005592 +157 0.08586 +161.2 0.376461 +162.2 0.154107 +164.4 0.011008 +166.1 0.035224 +167.3 0.733109 +169.3 0.18713 +171.5 0.118883 +179.2 0.074852 +179.5 0.006605 +181 0.083658 +183.1 0.030821 +185.4 0.013209 +190 0.270788 +194.5 0.008806 +197.3 100 +199.3 0.017612 +199.6 0.006605 +203.1 0.222354 +204 0.061643 +207.4 0.068247 +213.2 0.077053 +217.3 0.022015 +221.3 0.08586 +222.4 0.077053 +224.7 0.178324 +225.3 38.826145 +227.2 0.013209 +231.1 0.127689 +231.7 0.013209 +238.1 0.033023 +241.3 0.055038 +244.3 0.011008 +260.1 0.013209 +277.2 0.013209 +294.5 41.175176 +312.5 0.022015 + +# SampleName = 4-Hydroxymethylimidazole +# InChI = InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) +# InChIKey = QDYTUZCWBJRHKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 99 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010100110000000000011100000010000101100000001110001000010000011100101000101101011100011011000000000000000000000000000 +38.8 0.036755 +40.9 0.026254 +67.1 0.023628 +81 67.49278 +98.2 0.10764 +98.9 100 +116.7 0.007876 +184.2 0.005251 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.81210399996985 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +69.3 0.371747 +72.9 1.263941 +73.7 1.040892 +74.8 0.223048 +80.6 0.892193 +83.2 0.743494 +85 1.561338 +92.1 34.275093 +95.1 0.966543 +97 1.710037 +97.7 0.669145 +99.3 0.297398 +104.9 1.33829 +107.8 0.446097 +109.1 0.520446 +109.8 0.743494 +112 0.446097 +113.1 100 +114.2 0.594796 +125.5 0.371747 +133 1.040892 +133.9 0.520446 +134.7 0.297398 +135.7 1.040892 +136 1.189591 +137.1 3.197026 +137.6 0.223048 +138.9 2.527881 +141.1 0.371747 +148.6 1.040892 +150.4 0.743494 +153.2 0.817844 +154 2.527881 +159.9 0.148699 +163.5 0.446097 +166.7 0.520446 +167.9 0.223048 +192.5 0.669145 +196 0.297398 +210 1.858736 +213.5 1.263941 +228.4 2.67658 +245.4 2.973978 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.894527999985257 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +76 0.046125 +96.1 0.057657 +104 0.149908 +108.3 0.08072 +118.9 0.196033 +142.1 1.233856 +143.4 0.103782 +156 2.467712 +164 0.161439 +181.2 0.103782 +183.1 0.472786 +185.9 0.069188 +197 0.092251 +197.5 0.17297 +221.5 0.634225 +224.2 0.33441 +226.1 0.046125 +238.3 0.115314 +239.4 4.312731 +256.3 100 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -298.9497800000436 +# MSLevel = MS2 +# IonizedPrecursorMass = 516 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +177.5 36.363636 +189.3 72.727273 +211.7 100 +226.9 18.181818 +258.2 63.636364 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.5475479999659 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +41.2 9.677419 +43.1 16.774194 +45.2 20.645161 +46 10.967742 +53.9 4.516129 +56.3 12.258065 +69.1 40.645161 +70.9 16.774194 +73 27.741935 +80.9 12.258065 +82.3 27.741935 +84.1 49.032258 +98.9 5.16129 +109.2 32.903226 +110 100 +127.1 45.806452 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914800000702 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +54.8 0.167402 +56.4 0.958758 +60.2 0.106529 +61 0.09131 +68.6 1.59793 +70.2 2.906711 +70.9 0.045655 +74 31.045503 +84.3 1.019632 +85.2 5.417745 +88.1 2.45016 +102.1 27.667022 +102.9 8.750571 +120.2 100 + +# SampleName = D-Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 +# InChIKey = ZDXPYRJPNDTMRX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.41817999999034 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +41.1 19.217082 +54.9 4.270463 +56.2 76.868327 +65.7 1.423488 +84.1 100 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.5475479999659 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +38.7 0.425532 +40.9 2.553191 +43.1 5.390071 +45 7.51773 +46.2 3.120567 +53.1 1.560284 +57 1.843972 +69.1 16.170213 +71.3 9.219858 +72.3 5.673759 +72.9 23.120567 +75.1 1.276596 +76.6 0.70922 +81 7.659574 +82.1 4.397163 +84.1 16.028369 +84.6 0.567376 +87.3 0.425532 +90 1.985816 +95.8 1.702128 +98.8 6.950355 +104.7 0.851064 +105.8 0.425532 +109.4 20.283688 +110.1 58.865248 +117 3.262411 +127.1 100 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.84767599996394 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +64.9 1.265823 +70.1 4.43038 +91.2 100 +92.9 0.632911 +99.2 1.898734 +120.4 0.632911 +180.2 5.907173 +248 7.383966 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -143.7694679999879 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +41.1 0.090461 +57.4 10.302543 +58.8 0.040205 +67.1 0.060308 +69.3 0.482461 +69.8 0.16082 +74 0.201025 +74.7 0.060308 +77.6 0.08041 +79 0.412102 +80.8 0.743793 +81.9 0.291487 +82.5 0.070359 +84.1 0.974972 +86 0.271384 +86.9 0.08041 +90.2 0.040205 +91.2 0.653332 +91.8 0.693537 +92.9 0.140718 +95.9 0.090461 +97.3 0.130666 +103.3 0.040205 +105.2 0.120615 +106.3 0.482461 +107 22.605287 +108 0.633229 +109.2 3.447583 +110.1 3.708915 +115.4 0.090461 +117.2 0.060308 +119.4 0.130666 +120.9 0.08041 +123 0.221128 +124 0.391999 +125.1 36.948437 +134 1.085536 +135.1 6.070962 +137.1 0.150769 +142 0.060308 +143.9 0.030154 +148.8 0.070359 +152.2 100 +152.9 0.100513 +161.7 0.060308 +162.9 0.020103 +166.1 0.150769 +170.3 0.472409 +191.3 0.170871 +208.2 0.070359 +209.2 0.673435 +226.1 0.733742 + +# SampleName = Tropinone +# InChI = InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+ +# InChIKey = QQXLDOJGLXJCSE-KNVOCYPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -106.99003599998491 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000000010100000001001110000001001001100010100110000111001000010000010001101010111010110111000000000000000000000000000 +30 0.239091 +39.1 0.13947 +40.9 2.191672 +42.2 3.287507 +43.1 1.793186 +44.1 3.167962 +53.2 0.916517 +55.1 6.694561 +56.3 11.396693 +57.1 64.813708 +58.3 5.040845 +60.2 0.179319 +65.2 1.972504 +65.9 0.398486 +67 28.651126 +68 11.19745 +69.1 10.998207 +70 8.328352 +77.2 1.554094 +79 8.965929 +80.2 1.53417 +81.1 7.810321 +82.3 43.255629 +83.2 19.167165 +91.2 0.378561 +92.7 0.079697 +94.2 0.358637 +95.3 0.219167 +95.9 7.332138 +98.1 100 +106 0.199243 +106.9 0.239091 +109.1 0.298864 +122.1 0.199243 +140.4 6.495318 + +# SampleName = Gramine +# InChI = InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 +# InChIKey = OCDGBSUVYYVKQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000010010110001101001000110001000000100100000110010000000000011000101000111101011010111101000000000000000000000000000 +39.2 0.103767 +46.2 3.891252 +63.1 0.072637 +64.8 0.041507 +70.1 0.114143 +72.1 0.051883 +73.9 0.072637 +75.6 0.051883 +80.7 0.051883 +82.9 0.15565 +84.1 0.06226 +84.3 0.06226 +85.9 0.041507 +88.3 0.695237 +92.9 0.051883 +93.8 0.020753 +96.2 0.041507 +97.2 0.06226 +101.8 0.06226 +112 0.134897 +115 0.06226 +116.3 0.21791 +121.3 0.051883 +125 0.114143 +128.9 0.06226 +130.1 100 +140.4 0.207533 +142.6 0.051883 +156.9 0.083013 +158.1 1.940438 +175.3 0.37356 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.05814399997735 +# MSLevel = MS2 +# IonizedPrecursorMass = 342 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +41.3 14.827891 +66.9 2.206531 +69.1 38.128861 +70 4.677846 +76.8 0.70609 +83.9 0.70609 +105.2 2.559576 +123.3 2.030009 +124.8 0.529568 +144.8 0.441306 +147.2 0.529568 +159 100 +173.2 3.618711 +186.9 1.147396 +191 1.235658 + +# SampleName = Tetrahydropalmatine +# InChI = InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 +# InChIKey = AEQDJSLRWYMAQI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -185.63428000004478 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 141 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000110110001001001110000100110011111000000011011011111111011011111111111000000000000000000000000000 +44 0.030548 +66.6 0.005091 +75.1 0.022063 +79.2 0.120496 +91.1 0.093342 +92.8 0.01188 +103.3 0.208747 +104.2 0.02376 +105.1 1.148957 +105.6 0.025457 +107.3 0.173107 +108.3 0.037337 +112.4 0.015274 +115.3 0.013577 +117.2 0.04752 +117.9 0.145953 +119.4 0.113708 +120.3 0.186684 +121.3 0.200261 +122.2 0.064491 +123.1 0.091645 +123.8 0.015274 +129 0.020366 +130.2 0.130679 +131 0.19517 +132.1 0.044125 +133 0.829897 +134.2 0.548173 +135.1 1.038644 +136.3 0.261358 +137.3 0.132376 +138 0.027154 +139.1 0.066188 +143.3 0.010183 +145.3 0.042428 +146.3 0.066188 +147.1 0.110313 +148.2 1.006398 +149.4 0.132376 +150.2 7.209409 +151.3 1.434075 +152.3 0.032245 +152.9 0.016971 +158 0.212141 +159.1 0.405614 +160.1 0.247781 +161.2 0.268147 +162.2 0.033943 +163.3 0.04752 +164.3 0.137468 +165.4 18.707466 +166.5 0.032245 +172.3 0.022063 +173.4 0.018668 +174.1 0.422585 +175 0.225718 +176.1 1.8923 +177.3 3.83212 +178.5 0.03564 +179.2 0.072977 +180.2 0.0594 +185.4 0.005091 +186.1 0.015274 +188.4 0.016971 +189.2 0.711098 +190.2 2.735774 +191.5 0.188381 +192.4 100 +201.6 0.018668 +203.1 0.044125 +204.4 0.811228 +205.5 1.176111 +206.3 0.045823 +218.2 0.028851 +219.2 0.010183 +221.5 0.015274 +222.2 0.01188 +223.7 0.010183 +225 0.010183 +232.1 0.020366 +233.1 0.016971 +234.2 0.030548 +236 0.013577 +237.4 0.018668 +238.6 0.018668 +239.5 0.01188 +248 0.020366 +249.4 0.057702 +250.4 0.03564 +251.4 0.027154 +252.4 0.033943 +253.7 0.008486 +255.7 0.015274 +260.6 0.015274 +263.3 0.083159 +264.4 0.127285 +265.4 0.20705 +266.3 0.039034 +268.5 0.02376 +269.3 0.01188 +275.5 0.157833 +276.3 0.016971 +277.1 0.040731 +277.6 0.066188 +278.6 0.04752 +279.5 0.064491 +280.3 0.139165 +281.5 0.19517 +282.5 0.072977 +283.5 0.042428 +284.6 0.020366 +289 0.003394 +290.4 0.044125 +291.3 0.032245 +292.4 0.105222 +293.5 0.743343 +294.2 0.168016 +295.3 0.106919 +296.4 0.278329 +297.4 0.115405 +298.4 0.201958 +299.8 0.010183 +306.3 0.096736 +307.2 0.049217 +308.5 1.191385 +309.4 0.34282 +310.4 0.213838 +311.5 0.137468 +312.5 0.51423 +313.4 0.030548 +322.5 0.500653 +323.7 0.17141 +324.6 0.461619 +325.5 0.062794 +326.7 0.53799 +327.9 0.112011 +339.5 0.112011 +340.5 2.335251 +341.5 0.302089 +354.8 0.030548 +356.7 2.807053 + +# SampleName = 3-(2-AMINOETHYL)INDOLE +# InChI = InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 +# InChIKey = APJYDQYYACXCRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399998045 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001100000100110010000010000011000101001101101011010011101000000000000000000000000000 +38.8 0.178435 +40.7 0.089217 +42.1 0.076472 +50.6 0.038236 +54.1 0.101963 +57 0.038236 +65 1.312771 +66 2.345144 +67.1 1.516696 +67.7 0.331379 +70.7 0.050981 +72.1 1.950038 +77 14.682641 +77.9 0.866684 +79.1 0.420596 +80.1 0.050981 +81.1 0.471578 +82.1 0.140199 +83.8 0.063727 +88.7 0.407851 +89 2.498088 +90 3.033393 +91 55.047158 +93 0.203926 +93.3 0.050981 +95 1.045119 +97.1 0.076472 +98.9 0.318634 +101.2 2.00102 +101.8 1.809839 +103.1 8.348203 +104 1.223553 +105.2 0.586286 +106.1 0.216671 +110.9 0.089217 +115.3 73.438695 +116.2 15.676778 +117.1 100 +118.2 3.708896 +119.1 0.242162 +125.1 0.114708 +126.2 1.809839 +127.1 31.353556 +128 13.803212 +128.9 3.415753 +130 0.35687 +131.1 0.293143 +132.1 0.433342 +133.8 0.446087 +135.7 0.050981 +138.9 0.038236 +141 0.254907 +142.1 7.940352 +142.9 73.464186 +144.2 29.225083 +145.3 4.02753 +146 0.509814 +154.8 0.254907 +160.3 0.038236 +161.1 0.089217 + +# SampleName = 3-(2-AMINOETHYL)INDOLE +# InChI = InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 +# InChIKey = APJYDQYYACXCRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399998045 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001100000100110010000010000011000101001101101011010011101000000000000000000000000000 +40.6 0.01954 +56 0.034195 +56.2 0.02931 +59 0.068389 +64.6 0.024425 +66 0.429876 +67 0.112354 +69.1 0.073274 +71.8 0.820673 +74.2 0.024425 +77 0.60085 +78.1 0.122124 +79.1 0.097699 +80.1 0.02931 +80.7 0.146549 +82 0.068389 +83.2 0.078159 +84.3 0.112354 +89.8 0.063504 +91.1 4.650481 +95.1 0.092814 +98.2 0.043965 +99 0.810903 +100.7 0.034195 +101.3 0.087929 +103.2 2.266621 +104.2 0.337062 +105 0.068389 +111.2 0.043965 +112.3 0.053735 +113 0.03908 +115.3 11.401495 +116.2 2.35455 +117.2 49.259929 +118.2 1.709736 +125.8 0.083044 +127 13.629036 +128.2 5.075473 +129.1 1.25055 +129.8 0.087929 +132.1 0.762054 +133.2 0.024425 +134.1 0.097699 +140.2 0.034195 +142.2 1.338479 +143.1 27.453471 +144.2 100 +145.2 2.887011 +146.3 0.385912 +155.2 0.136779 +161.3 0.175859 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.894527999985257 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +57 0.345508 +58.8 0.246792 +64.9 7.946693 +69.1 0.444225 +73.1 0.641658 +80 2.270484 +85.4 0.29615 +90.9 2.517275 +92.1 100 +95 0.542942 +98.1 0.29615 +101.3 7.650543 +105.3 0.740375 +108.1 60.809477 +109.3 0.345508 +110 1.628825 +119.3 1.628825 +136.8 0.197433 +139.9 0.197433 +142.4 2.467917 +145.9 0.098717 +156.1 3.899309 +178.5 0.148075 +190.5 0.29615 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +85.7 0.065732 +86.2 0.131464 +87 0.138767 +90.9 0.051125 +98.9 0.080339 +100 0.051125 +102.2 0.051125 +105.4 0.043821 +113.1 0.087642 +117.9 0.021911 +124.3 0.051125 +125.1 0.065732 +128.7 0.073035 +130.1 0.029214 +134.2 0.058428 +136 0.693836 +137.5 0.021911 +138.8 0.021911 +140.9 0.065732 +142.9 0.080339 +146.5 0.065732 +148 0.335963 +159.9 0.080339 +169.9 0.087642 +170.8 0.094946 +184.3 0.073035 +185.1 0.569676 +188.2 0.635408 +202.5 1.555653 +203.4 3.403447 +220.2 100 + +# SampleName = 2-BENZYL IMIDAZOLINE +# InChI = InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) +# InChIKey = JIVZKJJQOZQXQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.32438399998045 +# MSLevel = MS2 +# IonizedPrecursorMass = 161 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000000000000001011100110000001100001000100010000001100000111110000011000000011000101001101101011010011101000000000000000000000000000 +70.9 0.00152 +74.3 0.00152 +76.2 0.002026 +83 0.003039 +87 0.003546 +91.2 0.015703 +97.7 0.002026 +101.2 0.005572 +106.9 0.002026 +114.8 0.01469 +125.4 0.002533 +126.1 0.011651 +128.8 0.023808 +133.3 0.002533 +140.8 0.006079 +143.1 0.018743 +144.2 0.153487 +161.3 100 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +43.2 10.884354 +44.9 6.802721 +56 6.802721 +67.3 100 +69.1 43.537415 +71 5.442177 +72.7 8.843537 +74.1 2.721088 +77 5.442177 +80.7 6.802721 +83 24.489796 +94 8.163265 +95.2 5.442177 +96 8.843537 +96.7 2.721088 +98.6 7.482993 +107.5 6.122449 +108.3 34.693878 +109.9 17.687075 +122.2 34.013605 +122.9 8.843537 +134.7 14.285714 +137.5 4.761905 +148 6.122449 +163.1 10.204082 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +43 3.703704 +43.8 1.851852 +55.4 6.17284 +57 6.481481 +58.3 1.234568 +61.1 2.160494 +69.2 4.62963 +70 23.148148 +71 5.864198 +73.1 2.469136 +74 12.962963 +77.9 0.925926 +81 8.950617 +85.5 1.54321 +90.6 2.160494 +91.2 9.567901 +92.1 16.358025 +92.4 3.08642 +94.2 3.395062 +95.2 4.320988 +96.4 18.82716 +98 2.160494 +104.8 0.925926 +106.6 1.54321 +108.4 2.469136 +113.2 100 +119 8.950617 +119.4 1.234568 +160.5 0.925926 + +# SampleName = Albendazole +# InChI = InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +# InChIKey = HXHWSAZORRCQMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -95.77372000001105 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010101101111111011000010101011100101001111101011111111111000000000000000000000000000 +129 0.003817 +147.4 0.004532 +159 0.018168 +160.1 0.014168 +178.9 0.009567 +189.8 0.010635 +191 0.120274 +192 0.410057 +209 0.004661 +222.1 0.02549 +223 0.152056 +224.1 0.078444 +233.1 0.02765 +234.1 100 +234.9 0.076234 +249.1 0.050315 +266.1 0.287055 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +74.1 0.021199 +80 0.027267 +81.2 0.063746 +82.1 0.26293 +83.2 0.03964 +91.1 7.658322 +92.1 0.1597 +93.1 0.000144 +93.1 13.632861 +94.1 0.243355 +95.1 0.453126 +96.1 0.421296 +97.2 0.004707 +99 0.029242 +103 0.050095 +105.2 0.023225 +106.1 0.013751 +107.2 0.257241 +108.1 0.159316 +109 0.052723 +113.1 0.008502 +114.9 0.006836 +116 0.003219 +116.7 0.042892 +118 0.015093 +121.1 0.049753 +122.1 0.105265 +124.1 100 +124.1 0.000144 +125.2 1.503508 +125.8 0.017592 +127.2 0.014981 +129.2 0.078482 +130.1 0.017833 +131.6 0.004042 +140.1 0.061432 +141.1 0.063877 +142.1 0.171136 +143.1 0.087674 +149.1 0.081345 +150.1 0.009389 +154.9 0.038936 +157 0.005624 +157.9 0.020688 +163.1 0.016166 +168.9 0.012434 +171.1 0.011831 +172.1 0.007709 +175.1 0.005854 +183.1 0.049137 +185.1 0.012855 +186.1 0.029385 +189.1 0.004743 +200.1 0.015713 +202.1 0.00762 +203.1 0.033912 +214.1 0.404561 +216.1 0.024754 +225 0.020133 +230.1 0.298061 +232.2 0.026832 +233 0.008889 +242.2 0.410208 +243 0.003463 +255 0.02789 +258.9 0.014564 +260.1 4.357081 +261.1 0.110618 +271.2 0.038298 +272.1 0.086571 +273.2 0.022608 +289.2 0.035323 +290.1 0.390486 + +# SampleName = 5-Methoxy-N,N-dimethyltryptamine +# InChI = InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 +# InChIKey = ZSTKHSQDNIGFLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.18919599998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000000010110001101001000110001000001110110100110011100000000011001111001111111011110111111000000000000000000000000000 +70.2 0.004338 +72.2 0.544539 +77.5 0.004221 +89.1 0.05008 +104.9 0.013937 +107.1 0.165899 +118.1 0.018594 +123 0.010695 +131 0.005597 +133 0.021868 +137 0.010747 +142.1 0.014553 +143.1 0.032686 +144 0.013087 +145 0.034863 +147 0.010466 +148.1 2.17792 +149.1 0.004063 +159.1 0.100452 +161.1 0.041172 +162.1 0.015738 +163.2 0.039037 +173.1 0.011664 +174.1 100 +174.1 0.000122 +175.1 0.321096 +177.1 0.010372 +178.9 0.018696 +189.1 0.036515 +191.2 0.074537 +201.1 0.164615 +203.1 0.013854 +218 0.018493 +219.1 2.757746 +220.2 0.043169 + +# SampleName = 2-METHYL-1,2-DI-3-PYRIDYL-1-PROPANONE +# InChI = InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 +# InChIKey = FJLBFSROUSIWMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 227 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000010000000000000000000000110000000000000100000001100010000000000010000101100011010101000111111000000000000000000000000000 +78.1 0.023889 +79.1 0.300708 +80.1 0.095499 +93.1 0.978336 +96 0.021941 +97.1 0.040631 +106.1 10.036064 +107.1 0.015258 +108.1 0.049352 +110 0.105629 +111.1 0.007539 +112.1 0.004499 +113 0.035304 +115.1 0.013601 +120.1 9.636184 +121.1 100 +122.1 0.193492 +123.2 0.032334 +125.3 0.029404 +126.2 0.011848 +129.2 0.009703 +130.1 0.003905 +131.3 0.016346 +138 0.036332 +138.7 0.010042 +141.1 0.004144 +142 0.025658 +148.1 0.05637 +152.1 0.015 +158.1 0.026328 +164 0.034525 +168.9 0.061107 +170.8 0.032798 +174.1 0.033974 +181.4 0.117248 +182.1 0.009336 +183.1 0.127277 +184.1 2.182357 +187.1 0.051971 +188.2 0.005244 +191.1 0.028202 +198.2 0.03388 +199.1 0.881037 +209.1 0.150729 +210.1 0.041389 +211.6 0.012043 +226.1 0.090315 +227.1 10.316444 +245.3 0.007844 + +# SampleName = Methysergide +# InChI = InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 +# InChIKey = KPJZHOPZRAFDTN-ZRGWGRIASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -217.60310399997707 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 132 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001001111101111011110011001010000011101101100111001011111111111000000000000000000000000000 +100.1 0.00123 +114.1 0.073682 +115.1 0.027526 +117.1 0.011266 +121.4 0.008321 +126.1 3.746608 +127.1 0.052678 +135 0.038638 +144.1 0.411584 +150.1 0.067161 +153.1 0.025578 +155.1 0.024713 +155.9 0.00577 +158.1 0.00483 +159 0.010144 +163.2 0.01466 +165.1 0.063937 +166.1 0.001287 +167.1 0.252173 +168 0.265951 +169.1 0.106095 +170.1 0.16993 +173.1 0.038382 +178 0.040609 +179.1 0.0276 +180.1 0.136116 +181.2 0.543782 +182.2 0.99598 +183.1 0.145013 +184 0.007552 +189 0.011556 +191.1 0.271959 +193 0.03493 +194.1 2.252825 +196.1 4.946145 +197.2 0.015987 +198 0.100434 +199.3 0.001378 +204.1 0.003508 +205.1 0.565943 +206.1 5.273681 +207.1 1.330522 +208.1 2.084051 +209 0.112822 +210.2 0.361042 +211.1 70.56815 +211.9 0.079982 +213.2 0.063243 +214.3 0.026661 +215.9 0.007512 +220.1 0.163107 +221.1 1.940024 +222.1 21.759391 +222.1 0.00057 +223.1 0.576861 +224.1 0.133963 +226.9 0.012291 +228.6 0.109638 +234.1 0.704161 +235.2 3.033226 +236.2 0.841502 +237.2 0.00057 +237.2 100 +238.1 1.379617 +239.1 2.477689 +240.1 0.132386 +241.2 0.0036 +243 0.066295 +247.1 0.561495 +247.9 0.191972 +249.2 0.187951 +250.2 0.105355 +251.1 0.150321 +252.1 0.167521 +253.2 0.281972 +254.2 0.008931 +260.2 0.00577 +262.1 0.07649 +263.1 0.142512 +264.1 1.565278 +265.2 0.00057 +265.2 8.22971 +266 0.043474 +267.1 0.155828 +268.2 0.343432 +271.2 0.121547 +273.3 0.045017 +278.2 0.058521 +279.4 0.129521 +280.2 0.191807 +281.2 0.516261 +282.1 1.094757 +283.2 0.00057 +283.2 25.776882 +284.3 0.107383 +287.1 0.013726 +290.1 0.035204 +291.2 0.07362 +292.4 0.027874 +293.2 0.00057 +293.2 22.89543 +294.2 0.254964 +295.1 0.304241 +297.2 0.01683 +302.9 0.017821 +305.2 0.201711 +307.1 0.126895 +308.2 0.131446 +309.1 0.141373 +310.4 0.246785 +311.2 42.856518 +312 0.082283 +313.2 0.003856 +319.1 0.028204 +321.2 0.365644 +322.6 0.11719 +323.2 0.00057 +323.2 5.732833 +325.3 0.007774 +326.2 0.0016 +332.2 0.020908 +334.2 0.075739 +335.2 0.715996 +336.3 82.519397 +337.4 0.290111 +338.3 0.134772 +339.2 1.625189 +340.3 0.114838 +344.1 0.053526 +352.2 0.000678 +353.2 0.167481 +354.2 2.129028 + +# SampleName = Minocycline +# InChI = InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 +# InChIKey = DYKFCLLONBREIL-KVUCHLLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -192.1762039999635 +# MSLevel = MS2 +# IonizedPrecursorMass = 458 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000010000000000000000100000010011000000000001000001010101000000110011111010101010001001010110001010010001100010101100111111110111110111111111111000000000000000000000000000 +154.2 0.016418 +174.1 0.028304 +187.1 0.006601 +230 0.01901 +231.2 0.013615 +235 0.069508 +268 0.010073 +286.1 0.105527 +288.4 0.025198 +296.1 0.020645 +298 0.019018 +308.2 0.013545 +325.1 0.017912 +326.1 0.041398 +327.5 0.023003 +337.1 0.008586 +348 0.002592 +350.2 0.025432 +352.2 0.116425 +353.1 0.055838 +354.2 0.015904 +368.1 0.059334 +374.9 0.023268 +377.4 0.011871 +379 0.005901 +380 0.062969 +380.9 0.006041 +390.9 0.012455 +395.1 0.046403 +396.1 0.055675 +397.1 0.010898 +399.1 0.019843 +399.9 0.037226 +408.1 0.015873 +409.1 0.006492 +412.1 0.104694 +413.2 0.010283 +413.8 0.03187 +416.9 0.025829 +423.2 0.36602 +424.2 0.035957 +429 0.012572 +438.9 0.089818 +440.2 0.214533 +441.1 0.000778 +441.1 100 +442.1 11.154563 +442.9 0.042815 +452.9 0.003301 +457.2 0.305223 +458.1 1.190415 +459.1 2.029756 +460.4 0.825462 +461.5 0.242947 +462.4 0.210758 +463.6 0.074615 +464.2 0.026755 +465.5 0.020216 +466.7 0.044504 +471.1 0.006228 +473.3 0.040596 +477.5 0.01307 +486.1 0.008306 +501.1 0.02586 +509.9 0.015873 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.4956559999846 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +116.1 0.220873 +130.2 0.044091 +153.1 0.064889 +159.1 0.085687 +160.9 0.158479 +163 0.044091 +171 0.077784 +173.7 0.044091 +175 0.075288 +176.1 0.166382 +178 0.09359 +184 0.163887 +185.1 0.088183 +185.9 0.085687 +187.2 0.064889 +189 0.309471 +190.1 0.145585 +191 0.514954 +194 0.376856 +197.9 1.416746 +199 0.137681 +200.8 0.163887 +203 2.116385 +204 0.899297 +205.1 2.59099 +206.2 0.236679 +207 0.21297 +209.9 0.348155 +210.9 0.299072 +212.1 0.77243 +213 0.488748 +213.9 0.338172 +215 0.031197 +217 0.403061 +217.9 0.135186 +219.1 0.210474 +225.1 0.597729 +226.1 1.642611 +227.1 3.09097 +229 0.14808 +230 0.135186 +231 3.823468 +232 1.140968 +233 0.176781 +238 0.163887 +239 1.44004 +240 1.676719 +245.1 16.976415 +247 0.244582 +248 0.145585 +248.9 0.13269 +250 0.111892 +250.9 0.249574 +252 0.244582 +253.1 0.519945 +256.1 0.135186 +258 1.001206 +266.1 0.049499 +267 0.044091 +268.1 17.909405 +270.9 0.140177 +272 0.381848 +273 0.254981 +279.4 0.223368 +286.1 1.61391 +287.2 0.62643 +288.1 100 +288.9 0.122291 +290.2 0.597729 +291.2 0.083191 +294.1 0.447153 +312.1 2.630506 +313.5 0.064889 +332.1 4.136267 +333 0.062393 +333.8 0.05449 +352.9 0.033692 +359.1 1.507841 +364 0.062393 +374.2 0.072792 + +# SampleName = Methoxamine +# InChI = InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 +# InChIKey = WJAJPNHVVFWKKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.11940399996047 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000010001010000000000000000110000000010001100010000000101011010111110001111111111000000000000000000000000000 +71 0.003326 +74.1 0.039859 +99.2 0.005643 +117.1 0.031181 +121.1 0.004623 +130 0.024085 +131.1 0.054396 +137.1 0.043973 +138.1 0.015129 +144.1 0.009851 +147 0.12658 +149.1 0.017065 +153.1 0.005705 +162.1 0.768489 +163.1 0.09225 +164.9 0.010552 +167.1 0.008995 +176.9 0.003202 +179.1 0.175308 +179.8 0.017969 +193.1 0.002497 +194.1 100 +195.1 1.993337 +195.9 0.046003 +212.1 0.866709 +213 0.043518 + +# SampleName = Blasticidin S +# InChI = InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29) +# InChIKey = CXNPLSGKWMLZPZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -209.89193199994816 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000100000000000110000101000000010001000010000000001001111010001110011111010111100010100011100111111111001101011100011110110111101111111111110111000000000000000000000000000 +112.1 0.015598 +122.1 0.014938 +124 0.976058 +127.1 0.229551 +128 0.081424 +129.1 0.535117 +129.9 0.008793 +134.1 0.015994 +137 0.040303 +139 0.237035 +141.1 0.046709 +141.8 0.037661 +146 0.014183 +148.1 0.017415 +150.1 0.051941 +153.2 0.047555 +154.1 7.734736 +154.1 0.000304 +159 0.008367 +160 0.144039 +161.1 0.016855 +167 0.027708 +170.2 0.018897 +171.1 5.816371 +172.1 1.372873 +176 0.003324 +177.1 0.090393 +178 0.075206 +183 0.006023 +188.1 0.220539 +189.1 1.709584 +191.1 0.100322 +192.1 0.024102 +195 0.048319 +197 0.021357 +198.1 0.048977 +204 0.057423 +207 0.005792 +208 0.013048 +210 0.230546 +220 0.027231 +221.1 0.221911 +222 0.000304 +222 6.277341 +226.8 0.003479 +228.1 0.0027 +231.9 0.019579 +233.1 0.569999 +235 0.078094 +238.1 0.341572 +240 0.014478 +250.1 0.269436 +251.1 1.249 +253 0.347637 +264 0.020304 +266.2 0.010102 +268.1 1.666034 +277 0.617259 +277.9 0.008845 +281.1 0.028972 +294.2 0.734232 +295.1 23.643199 +295.8 0.002937 +311.3 0.417365 +312.1 0.000304 +312.1 100 +312.8 0.109245 +313.9 0.007034 +315.4 0.004337 +317.1 0.005387 +320.1 0.025952 +332 0.270471 +346.1 0.020976 +349.2 0.477417 +350.1 0.008382 +361 0.013608 +363.1 0.037725 +364 0.247313 +379.2 0.056717 +380.2 0.010835 +405.1 0.093617 +406 3.889627 +423 0.085874 +429.8 0.005323 +445 0.003874 +469.8 0.002468 + +# SampleName = Minoxidil +# InChI = InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) +# InChIKey = ZFMITUMMTDLWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.93609999997602 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000100000001000100000000000010000101000000010000000011000000010001111010001110001100110011101000100001100000111110100111010100011000110101101101011010010111000000000000000000000000000 +51 0.005851 +68.2 0.00518 +69.2 0.008302 +83.2 0.005362 +84.1 0.540311 +85.1 0.005323 +86.2 0.912526 +96.1 0.013035 +97.1 0.014384 +98.2 0.048064 +100.1 0.477426 +108.1 0.017696 +110.1 0.63379 +111.1 0.464461 +112.1 0.098362 +114 0.00583 +123.1 0.103004 +124.1 0.977554 +125.1 2.65724 +126.2 0.020025 +127.1 0.049009 +129.1 0.003307 +133.1 0.07069 +137.1 6.357169 +138.1 1.203743 +139.1 0.083937 +140.1 0.015374 +141.1 0.011716 +148.1 0.0289 +149.1 0.017018 +150.1 2.014437 +151.1 1.188551 +152.1 0.165288 +153.1 0.004757 +164.1 2.38682 +165.1 1.044803 +166.1 0.737261 +167.1 0.045473 +168.1 1.186522 +176.1 1.568312 +177.1 0.58458 +178.1 0.208166 +180.1 0.012362 +181.1 1.671288 +182.1 0.058557 +192.1 2.450702 +193.1 100 +194 0.020102 +195 0.019861 +197.5 0.007628 +205.3 0.029802 +210.1 33.941109 +211.1 0.130028 +212 0.00623 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -95.43937199995867 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +84 0.039164 +91.2 0.003383 +97.1 0.158205 +99 0.064642 +100.1 0.114552 +101.1 0.00496 +105.1 0.010743 +107.1 0.01108 +111.1 0.021256 +112.1 0.197016 +119.1 0.011973 +120.1 0.015622 +121 0.031601 +123 0.02715 +124 0.007403 +125 0.017312 +129.1 0.5294 +139.1 0.023981 +140.9 0.018967 +143.1 0.027902 +149.1 0.019859 +151.1 0.060943 +152.1 0.00881 +153 0.018507 +156.1 0.032721 +166 0.070249 +167.1 0.14578 +169.9 0.002344 +171.1 0.431155 +175.2 0.047971 +180.9 0.013163 +182.3 0.014074 +183.3 0.020928 +184.1 0.041725 +185.1 0.072864 +188.1 0.003664 +189.2 0.004749 +192 0.031449 +193.1 0.042457 +199.2 0.032872 +207.1 0.025365 +208 0.002783 +209.1 0.332167 +210.1 0.025015 +216.9 0.003774 +226.3 0.085451 +227.1 100 +228.1 0.571773 +231 0.011719 +243.1 0.02048 +245.1 0.77792 +245.9 0.005943 +247 0.012472 +248.1 0.005573 +251.8 0.015974 +259.1 0.004712 +289.1 0.004622 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -178.59180399995012 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +134.1 7.266402 +177.6 4.701789 +193.9 3.89662 +243 4.970179 +263.1 22.733598 +283.1 5.685885 +305.3 17.703777 +309.2 100 +317 4.980119 +323 12.326044 +324.1 3.697813 +325.1 4.840954 +327 7.664016 +372.9 7.157058 +396.5 2.117296 +408.8 2.117296 +416.9 3.04175 +422.1 4.572565 +423.1 5.944334 +424 0.725646 +425.2 14.44334 +436 1.580517 +437 7.554672 +438 4.035785 +442.4 2.584493 +446.2 1.789264 +450.8 5.755467 +452.3 2.7833 +453.1 26.779324 +453.9 21.11332 +455 87.862823 +456 6.689861 +480.6 1.12326 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -116.56873999999107 +# MSLevel = MS2 +# IonizedPrecursorMass = 365 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +108 0.31244 +112.9 0.019795 +114.1 0.035511 +115 0.017902 +116.1 0.011442 +122.1 0.086702 +124 0.007263 +128 0.17981 +129.1 0.280197 +132 0.014232 +139.1 0.018045 +139.9 0.009945 +141.1 0.413378 +142.9 0.026271 +145 0.056655 +152 0.796735 +153.1 0.049395 +154 0.01579 +155.1 0.0212 +156.1 2.324874 +158.1 0.016271 +160.1 0.068032 +162.1 0.017198 +164.1 0.443848 +166.1 0.139968 +167.1 0.049288 +168 0.077304 +169 0.423473 +170.1 0.716904 +171.2 0.030478 +172.1 0.052465 +177.1 0.007154 +177.9 0.021278 +179.1 0.031159 +180.1 0.082303 +181.1 0.950442 +182.3 0.069434 +183.1 1.636886 +184.1 24.471307 +185 0.105824 +186.1 0.294602 +187.1 0.02499 +188.1 0.00504 +192.1 0.0381 +193 0.005609 +194.1 0.120884 +195.1 0.0956 +196.1 0.69011 +197 0.351138 +198.1 1.546117 +199.1 0.024018 +206 0.023576 +207.1 0.061557 +208.1 0.437343 +209 0.037096 +210 0.060357 +211.3 0.021874 +212.2 3.843809 +214 0.031519 +215.9 0.01444 +222.3 0.041483 +223.1 0.142513 +224 0.006982 +225.2 0.011153 +226.1 0.027813 +227 0.223777 +228.1 0.203366 +229.2 0.036262 +230.2 0.044983 +232 0.0147 +238.2 2.076722 +239.2 0.38971 +240.2 100 +241.1 0.057484 +242.1 0.947666 +242.9 0.048708 +248 0.862643 +255 0.002987 +256.2 0.145267 +266.2 4.24717 +272.1 0.047093 +274 0.011601 +282.4 0.020018 +283.2 0.241555 +284.2 0.000156 +284.2 27.324224 +285.2 0.378864 +292.1 6.733034 +292.1 0.000156 +292.7 0.004599 +300.1 0.015506 +302.4 0.054407 +304.1 0.217273 +306.1 0.172268 +309.1 0.127258 +309.9 0.010229 +312 0.012034 +315.1 0.00627 +330.2 0.059537 +346 0.044604 +347.3 0.157355 +348.1 20.547231 +348.1 0.000156 +349 0.029157 +365.1 0.674275 +389.5 0.031101 +390.4 0.762526 +391.3 0.877005 +392.2 0.355585 +393.2 0.039959 +394.2 0.035625 + +# SampleName = 5'-Deoxy-5'-Methylthioadenosine +# InChI = InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +# InChIKey = WUUGFSXJNOTRMR-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.83633999998165 +# MSLevel = MS2 +# IonizedPrecursorMass = 298 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111111011110010001000010100101001110011100011101011100111010101111011111111111000000000000000000000000000 +88.2 0.012473 +92.1 0.012767 +94.1 0.096547 +97.1 3.669348 +97.7 0.003997 +98.5 0.016912 +101 0.0048 +103 0.119424 +107 0.012998 +115 0.024474 +117 0.032972 +119 0.553949 +127.1 0.003669 +136.1 100 +137 0.262662 +137.9 0.004987 +140.4 0.018594 +145 3.415834 +150 0.07381 +154.2 0.011434 +162.1 0.027856 +163 6.87839 +163.9 0.009661 +178 0.017227 +182.1 0.095271 +186 0.022273 +187.1 0.004649 +204.1 0.011455 +208.1 0.005684 +220.9 0.364501 +221.8 0.421209 +222.4 0.031661 +223 0.061538 +224.4 0.051626 +226.2 0.046587 +226.8 0.003271 +228.4 0.007819 +229.1 0.020022 +231.3 0.059057 +232.1 0.024735 +236.8 0.0231 +238 0.048603 +250 0.028892 +263.3 0.003115 +280.1 0.080704 +298.2 0.151818 +313 0.011842 +313.9 0.038738 +317.5 0.020495 + +# SampleName = Ganciclovir +# InChI = InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) +# InChIKey = IRSCQMHQWWYFCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989599998591 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110100011110011110110001100110100001011110001101011101011110111010101111011111011111000000000000000000000000000 +83.2 0.001111 +93.2 0.005214 +97.2 0.03107 +99.2 0.009888 +109.1 0.019109 +110.1 0.116329 +111 0.045957 +112.2 0.005233 +119.1 0.010076 +127.9 0.015937 +135.1 0.326817 +136.1 0.017601 +137.9 0.004217 +138.9 0.031462 +151.4 0.023489 +152.1 100 +152.9 0.310736 +153.8 0.042898 +154.5 0.016091 +155.5 0.066846 +156.3 0.013464 +157.1 0.010701 +159.2 0.005216 +161.1 0.006072 +164 0.070056 +165.1 0.00594 +166.1 0.002904 +177.2 0.005159 +178.9 0.029444 +180 0.081884 +181.1 0.011256 +182 0.035863 +185 0.010435 +187.2 0.008913 +188.1 0.004412 +195.1 0.030869 +196.1 0.001138 +197.2 0.003268 +215.2 0.001303 +219.2 0.025131 +220.1 0.009744 +221.1 0.01936 +222.1 0.022672 +223.1 0.056816 +224.1 0.130539 +227.9 0.026129 +237.2 0.080911 +238.3 0.142376 +239.1 0.028369 +253.1 0.011588 +255.2 0.223452 +256.1 1.336601 +257.4 0.002906 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -181.3367480000352 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +171.9 0.11753 +292.6 0.365963 +303 0.248432 +321.1 6.200956 +322.2 0.243506 +337.1 0.567946 +346.2 0.239283 +351.2 0.36174 +361 0.070377 +361 11.447593 +364.1 0.239283 +378 0.36174 +379 13.899543 +380.7 0.811452 +383.1 1.093665 +386.1 0.295585 +389.1 0.670697 +390.2 0.107677 +391 1.482149 +392.2 1.045809 +396.3 0.544018 +397.1 100 +398.1 1.341394 +399.2 1.848111 +400.1 0.351887 +401.1 0.750223 +402.2 0.234357 +414 1.416698 +415.1 0.90998 +415.8 1.031733 +416.8 1.308317 +417.8 1.439219 +419.9 2.266153 +421.8 0.370889 +426.2 0.313883 +427.7 0.928278 +436 0.539795 +438.1 0.384965 +441.3 0.126679 +455.9 0.197057 +459.1 2.294304 +498.9 0.262508 +499.9 0.90998 +500.9 0.15483 +508.1 0.765003 +524.9 2.401278 +525.9 14.596984 +527 0.225208 +542 0.061228 +543.8 0.178055 +544.5 0.140755 +574 0.230134 +584.1 0.688995 +588.8 0.477863 + +# SampleName = Muramate +# InChI = InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1 +# InChIKey = MSFSPUZXLOGKHJ-PGYHGBPZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.77788399997235 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111111111110111000000000000000000000000000 +70.2 0.014254 +71.2 0.051389 +72.2 0.006452 +80.1 0.501584 +81.1 0.125387 +82 0.159294 +83.1 0.049428 +84.1 6.351393 +85 0.031418 +86 0.038848 +88.1 0.028669 +89.1 0.106138 +90.1 0.039818 +96.1 1.362184 +97.1 0.255194 +98.1 1.522646 +99.1 0.1866 +101 0.030993 +102 0.00284 +108.1 0.385444 +109 0.227549 +111.1 0.013808 +114.1 0.181721 +116 0.153027 +117.1 0.079224 +117.9 0.021383 +124 0.085251 +125.3 0.023884 +126.1 8.996067 +127 0.197886 +128.1 0.003426 +129.1 0.013903 +129.9 0.004809 +130.9 0.014336 +132.1 0.035071 +133.1 0.046951 +134.1 0.008834 +135 0.02251 +136 0.227145 +138.9 0.073399 +143.2 0.072792 +144.1 10.384398 +144.9 0.046931 +147.9 0.021552 +150.1 0.006316 +152.1 0.00478 +152.9 0.012438 +154.1 0.010477 +155 0.010691 +156.1 0.08731 +157.1 0.00452 +162.1 0.022819 +164 0.038456 +168.1 0.178963 +169.1 0.019736 +170.1 0.190658 +171 0.046609 +175.1 0.014984 +176.1 0.030262 +177.1 0.029858 +178 0.117263 +180.9 0.01065 +184.3 0.01122 +186.1 0.366579 +188.1 0.025255 +189 0.008681 +192.1 0.014749 +193 0.007472 +194.9 0.005738 +196.1 0.029147 +196.9 0.004821 +198.1 0.154398 +199 0.007752 +206 0.012281 +207.1 0.092726 +209.1 0.035608 +215.2 0.160904 +216.1 25.589002 +217.1 0.15654 +219.9 0.017234 +233.4 0.135624 +234.1 100 +235 0.173989 +236.2 0.014832 +237.1 0.014357 +237.9 0.021387 +251.2 0.256375 +252.2 1.46232 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 +# InChIKey = OLXZPDWKRNYJJZ-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527599995452 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +71.1 0.01998 +73.2 0.014577 +81.1 0.003889 +89.2 0.047639 +94.1 0.031539 +99.1 0.085402 +101 0.011502 +109 0.010675 +117.1 0.361156 +119.1 0.125255 +128.9 0.051259 +130 0.022955 +133.3 0.011046 +136.1 100 +136.9 0.116678 +137.8 0.01325 +149.3 0.029859 +156.5 0.006369 +165.1 0.003048 +187.1 0.01887 +195.1 0.066214 +213.8 0.003726 +215.1 0.011393 +216.1 0.013584 +217.1 0.013105 +223.9 0.010913 +234.1 0.080999 +251 0.012124 +252.1 0.179916 +253 0.010441 +270.9 0.005516 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.45375199998443 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +86.1 0.42762 +131 0.045361 +142.1 0.007462 +142.9 0.14099 +146.2 0.025447 +147.1 0.00469 +148.1 0.165417 +159.1 0.150604 +162.1 0.174028 +171.1 0.032223 +173.3 0.021649 +174.1 100 +175 0.36221 +176.2 0.020995 +176.9 0.005725 +177.7 0.036254 +179.1 0.093868 +179.9 0.003958 +181.2 0.006659 +187.1 0.01022 +188.1 1.138635 +189.1 0.002231 +191.1 2.117641 +192.2 0.014497 +193.1 0.009249 +194.4 0.015302 +195.9 0.007325 +198.1 0.357224 +200.6 0.004478 +204.1 0.300202 +205.1 0.038203 +215.1 0.739054 +216.1 20.607731 +217 0.077652 +220.6 0.005055 +228.2 0.004541 +233.1 0.660505 +278.2 0.031532 + +# SampleName = Ketamine +# InChI = InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 +# InChIKey = YQEZLKZALYSWHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -99.31781199998113 +# MSLevel = MS2 +# IonizedPrecursorMass = 238 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000000000000000001001101010000000110011001100010100010000111001110000000011101101110111010111111000000000000000000000000000 +67.2 0.089138 +95.1 0.017589 +96 0.057964 +99 0.014201 +113 0.034236 +122 0.004744 +125 5.632176 +126.1 0.022857 +128.1 0.014888 +129 0.016672 +130.1 0.007104 +133 0.005562 +139 0.050412 +141 0.072204 +143.1 0.041879 +144.2 0.014541 +145.1 0.050402 +148.9 0.070821 +151 0.052672 +152 2.966184 +153 0.180794 +154 0.056513 +156.1 0.056386 +157.1 0.005167 +163 1.43219 +165 0.230926 +177.1 0.029082 +179.1 8.548052 +184.1 0.145104 +185.1 0.437525 +187 0.009118 +189 1.030825 +189.7 0.00346 +191 0.511468 +192 0.170738 +196 0.021643 +202.2 0.087795 +202.9 0.006364 +205.2 0.044532 +206.3 0.116621 +207.1 22.170283 +213.4 0.005336 +219.2 0.005709 +220.1 100 +220.8 0.078145 +238.1 0.179946 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -316.3140960000419 +# MSLevel = MS2 +# IonizedPrecursorMass = 466 +# NumPeaks = 140 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +128.1 0.085101 +133.1 0.060163 +135 0.311727 +145 0.037407 +146.8 0.299257 +149 0.550821 +153.1 0.243147 +155.1 0.02712 +157 0.394958 +159.1 0.781498 +161 0.126873 +163.1 0.052058 +165.1 0.037407 +167.1 0.625635 +171.2 0.222261 +173.1 0.128743 +174.1 0.114404 +175.1 0.043642 +179.1 0.091336 +181.1 0.172385 +185.1 0.320143 +187 0.60662 +189.2 0.143394 +193.1 0.694215 +195.1 0.216026 +199.1 0.683616 +201.1 0.382488 +203.1 0.569524 +203.9 0.116274 +209.1 2.250666 +210.1 0.276501 +211.1 0.305492 +213.1 2.695499 +215.1 0.550821 +223.1 0.783369 +225.1 1.399029 +227.2 1.88501 +229.2 0.274319 +231.1 0.174567 +235 0.145576 +239 0.049876 +241.1 1.433942 +243.1 0.105987 +245 0.754378 +247.1 0.459173 +250.1 0.392775 +251.1 0.355368 +252.9 0.074814 +255.2 0.575447 +257.1 0.153681 +259.2 0.500945 +263.4 0.049876 +265 0.26185 +266.2 0.133107 +269.2 0.155863 +273.2 0.500945 +275.2 0.128743 +276 0.128743 +278.2 0.130925 +279.2 0.386541 +287.9 0.444834 +289.4 0.047694 +293.1 0.176749 +295.2 0.629688 +299.1 0.322014 +302.7 0.240965 +309 0.043642 +313.2 0.409297 +318.1 0.085101 +319.2 5.43464 +326.2 0.070762 +329.1 0.053929 +337.2 6.779117 +338.1 0.524012 +339.3 0.060163 +346.1 0.043642 +349.4 0.101935 +350.9 0.062345 +354.4 0.459173 +355.2 100 +356.1 0.37189 +358.2 0.045824 +360.3 0.085101 +373.2 52.766261 +374.1 4.437427 +375 0.806437 +376.5 0.800202 +377.4 0.052058 +379.1 0.053929 +380.2 0.052058 +391.1 0.696085 +391.9 0.34477 +395 0.374072 +397.4 0.045824 +400 0.133107 +403.9 0.101935 +410.1 0.064527 +411 0.028991 +412.1 12.520808 +413.2 0.093518 +419.2 0.09757 +421.1 0.099752 +425.2 0.02712 +429.5 0.13716 +430.2 25.439379 +431.2 2.261264 +432.1 0.754378 +433 0.525571 +434.1 0.236912 +438.8 0.255616 +446.1 0.060163 +447 0.126873 +448.2 34.143095 +449.1 4.906264 +449.9 2.113506 +450.8 1.454828 +451.8 1.192666 +452.9 0.904007 +453.9 0.374072 +458.2 0.75656 +459.1 0.931127 +460 0.396828 +461 0.295205 +461.9 0.276501 +463.1 1.184561 +464.2 0.307674 +465.1 0.901825 +466.1 1.912131 +467 0.638104 +468.1 0.16428 +480.5 0.043642 +481.3 0.062345 +483.9 0.207922 +487.6 0.093518 +492.2 0.155863 +504.1 0.031173 +511 1.880958 +512.1 0.403062 +516.6 0.145576 +519 0.172385 + +# SampleName = Fenfluramine +# InChI = InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3 +# InChIKey = DBGIVFWFUFKIQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -130.7601719999809 +# MSLevel = MS2 +# IonizedPrecursorMass = 232 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000000000000100010111001101110000010000001000010001000001000111101011010111101000000000000000000000000000 +67.2 0.057297 +70.2 0.022073 +71.2 0.0998 +72.2 0.73077 +73.2 0.102853 +74.1 0.161324 +81.1 0.069038 +82.2 0.014794 +85.1 0.095338 +86.2 0.08665 +87.2 0.045556 +89.2 0.073265 +92.1 0.07937 +93.1 0.07937 +95.1 0.327344 +96 0.118821 +98.1 0.372665 +101.2 0.082188 +106.1 0.622282 +107.1 0.443112 +108 0.198191 +109.1 0.073265 +110.1 0.074909 +111.1 0.176118 +112.1 0.019021 +113.1 0.074909 +116.1 0.264176 +119.1 0.278735 +120.1 0.171656 +122.1 0.701417 +123.1 0.110132 +124.1 0.321238 +125.1 0.255488 +126 0.069038 +127.9 0.023482 +129.2 0.174709 +130.9 0.20547 +132.1 0.246565 +134.1 0.315603 +135.2 0.157097 +136.1 0.353644 +137.1 0.206879 +140.1 0.151226 +143.1 0.161324 +144 0.296347 +145.2 0.180579 +146 0.145356 +147.1 0.148174 +148.1 0.600209 +149.1 0.146765 +150.1 0.433014 +151 0.167194 +153 0.032171 +154.1 0.146765 +155.2 0.281788 +156.1 0.064576 +156.8 0.131971 +158.2 0.367029 +159 100 +159 0.023482 +159.9 0.835032 +161.1 0.441703 +162.1 0.243512 +163 0.152635 +164.1 0.041094 +167.2 0.09252 +167.9 0.0263 +169.2 0.270047 +170.2 1.548425 +171.2 0.140894 +172.1 0.415403 +173.1 0.287659 +174.1 0.5988 +175 0.162967 +176.1 0.716211 +179.1 0.09252 +185.1 0.076318 +186.1 2.431596 +187.1 61.616242 +187.1 0.023482 +188.1 1.210749 +188.9 0.234823 +190.1 1.389685 +192.1 0.865794 +195.4 0.029353 +196.1 0.487258 +197.1 0.315368 +200.1 0.479744 +202.1 0.045556 +203.2 0.085006 +204.2 0.727952 +212.1 1.382405 +213.2 0.664785 +214.1 2.804495 +215.1 1.961949 +217 0.21275 +231.2 2.53891 +232.2 2.847233 +233.1 0.501818 +234.1 0.242103 +235.1 0.139485 +237.2 0.035224 +248 0.154044 +250 0.077727 +251 0.218621 +252.8 0.272865 +269.9 0.035224 +278.1 0.11295 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +69.2 0.005855 +74.2 0.010626 +83.1 0.022836 +86.2 0.004768 +93.1 0.035831 +95.1 0.047532 +100.9 0.020736 +102.2 0.004368 +104.9 0.008169 +110.1 1.979623 +111.1 0.066031 +112 0.010723 +126 0.002198 +127 0.019271 +133.1 0.029092 +138 0.018447 +150.2 0.020327 +155.4 0.022212 +156.1 100 +157.1 1.070527 +159.1 0.006712 +162 0.022475 +165.9 0.003613 +177.1 0.02237 +180.9 0.017893 +182.9 0.052658 +186.4 0.041014 +191.2 0.002057 +197 0.009438 +199 0.012668 +200.1 0.039957 +200.9 0.049854 +205.1 0.007782 +209 0.174614 +210.1 0.004418 +223.1 1.478176 +224.1 0.108007 +224.8 0.009952 +240.1 0.098936 +241.1 0.493166 +242.2 0.062832 +242.9 0.002035 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -208.49496400001044 +# MSLevel = MS2 +# IonizedPrecursorMass = 358 +# NumPeaks = 196 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +99.2 0.191938 +100.2 0.022543 +101.2 0.011737 +103.1 0.028536 +104.2 0.060666 +108.1 0.063552 +110.1 0.200483 +111.1 0.226535 +112.1 0.044109 +113.1 0.480191 +114.1 0.000328 +114.1 100 +115.1 8.673006 +116.1 0.427527 +117.1 0.008244 +119.7 0.007294 +122.1 0.05425 +123.2 0.068159 +124.1 0.102524 +125.1 0.290786 +126.1 0.066849 +127 0.218023 +128.1 0.608138 +129.1 0.162777 +130 0.018051 +131.1 2.091529 +132 2.500566 +135.1 0.019142 +136.2 0.129582 +138.1 0.290655 +139.1 0.170375 +140.1 1.388495 +141.1 1.622088 +142.1 2.768294 +143 0.016055 +144 0.601526 +145.1 0.006923 +146.1 0.127298 +150.2 0.065839 +151.1 0.154969 +152.1 0.244271 +153.1 0.345724 +154.1 0.731029 +155.1 0.628122 +156.1 9.942536 +157.1 0.307221 +158.1 0.126813 +162.1 0.017893 +163.1 0.087917 +164.1 0.329433 +165.1 0.106203 +166.1 1.682 +167.1 0.259449 +168.1 0.080741 +169 0.08986 +170.1 0.028251 +171.1 1.045058 +172.1 2.419133 +175 0.051567 +176.1 0.010918 +177.2 0.055921 +178.2 0.073454 +179 0.045675 +180.2 0.061645 +181.1 0.112288 +182.1 1.587553 +183.1 2.152601 +184.2 2.439389 +185.1 0.761298 +186.1 0.015256 +187.1 0.053447 +189.4 0.012192 +191.1 0.326274 +192.2 1.177478 +193.1 0.46426 +194.1 0.564052 +195.2 0.221149 +196.2 0.138232 +197.1 0.883242 +197.9 0.013971 +199.1 1.438515 +200.1 0.000328 +200.1 8.755045 +202.2 0.860918 +204.2 0.05174 +206.2 0.15876 +207.1 0.452733 +208.1 2.296046 +209.1 2.263916 +210.2 4.575961 +211.1 1.481429 +212.2 0.190421 +213.1 0.109696 +214.1 0.008139 +216.3 0.013142 +217.1 0.054001 +218.1 0.924726 +219 0.080774 +220 0.024637 +221.2 1.075675 +222.1 0.711625 +223 0.071996 +224.2 0.665881 +225.1 2.45782 +226.2 1.219326 +227.2 4.357784 +228.1 1.820567 +229 0.116158 +232.1 0.281834 +233 0.010364 +234.3 0.352195 +235.2 0.143766 +236.2 0.490683 +237.2 0.791311 +238.2 0.195247 +239.2 0.090587 +240.1 0.163786 +241 0.007752 +242.2 0.812818 +243.2 0.171292 +244.2 40.385691 +244.2 0.000328 +245.1 0.755931 +249.2 0.788644 +250.2 2.444012 +251.2 0.409116 +252.2 0.461904 +253.2 0.822425 +254.2 1.412857 +255.2 0.276369 +256.2 0.063778 +260.2 0.246352 +261 0.028008 +262.1 0.217345 +263.1 0.026947 +264.2 0.017539 +265.2 0.080155 +266.2 0.16757 +267.2 2.290322 +268.2 1.101337 +269.1 0.035364 +270.2 7.956299 +271.2 1.123542 +272.3 0.05464 +274.1 0.02136 +277.2 0.075531 +278.1 0.78638 +279.3 0.281248 +280.2 2.230734 +281.2 0.13547 +283.2 0.129438 +284.2 0.981693 +285.3 0.166482 +286.2 0.037762 +287.1 0.213783 +288.2 1.032702 +294.2 0.209183 +295.2 1.864017 +296.2 5.330585 +297.2 0.28246 +298.2 36.631631 +299.2 0.000328 +299.2 17.802746 +302.2 0.007926 +304.3 0.008562 +305.3 0.149274 +306.2 3.10354 +312.3 0.422481 +313.2 3.083861 +314.3 0.450309 +315.3 0.073185 +316.2 0.000328 +316.2 10.518193 +322.3 0.063588 +323.2 0.827242 +324.2 18.604362 +329.4 0.011514 +330.2 48.93154 +330.9 0.078172 +333.5 0.011442 +339.2 0.059673 +340.3 0.250471 +341.2 28.844741 +342.1 0.100637 +343.3 0.055023 +357 0.106125 +358.2 0.596863 +359.6 0.028827 +387.6 0.022189 +390.4 0.012471 +391.2 0.01635 +392.2 0.008339 +393.2 0.03215 +395.3 0.028077 +398.9 0.006288 +408.5 0.013116 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.5547199999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 242 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +71.2 0.021379 +78 0.014083 +79 0.450436 +96.1 0.003509 +105 0.019235 +106.2 0.004565 +108 0.007213 +109.1 0.018449 +110.2 0.011517 +114.1 0.012303 +120 0.094062 +120.9 0.006849 +122.9 0.062258 +123.9 0.014298 +143.1 0.012254 +144.1 0.014857 +145.1 0.009676 +150 0.005463 +151.1 0.003662 +155.1 0.003021 +156.1 0.039675 +157 0.003613 +159 0.037539 +159.9 0.055728 +160.9 0.472999 +162.1 0.003551 +169.1 0.00562 +172 0.010069 +178.8 0.004875 +182.2 0.007172 +182.9 0.040983 +184.9 0.243251 +192.1 0.013864 +196.2 0.003145 +198 0.019525 +199 0.006179 +200.1 0.007863 +201.1 0.006746 +206.1 0.048134 +207.1 0.066603 +209 0.034829 +210.1 0.082776 +214.1 0.03857 +220.3 0.005227 +221.7 0.004172 +222.8 0.095634 +224.1 100 +224.1 0.000414 +225.1 0.958603 +229.1 0.004242 +238.9 0.009125 +241 0.293388 +242 0.057466 +247.4 0.003373 +257.4 0.003509 +268.9 0.021739 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.84767599996394 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +91.1 0.872061 +116.1 3.811894 +116.1 0.000626 +116.7 0.002981 +120.1 0.706705 +126 0.005161 +127.1 0.006301 +128 0.012852 +141 0.003639 +150.9 0.012764 +153.1 0.019403 +154.1 0.011155 +155 0.054515 +160 0.035788 +165.1 0.018458 +166.1 0.313199 +167.2 0.028153 +171.1 0.122264 +177 0.008787 +185.1 0.005011 +187.1 0.011531 +199.1 0.694924 +206.1 0.175959 +219.2 0.006432 +222 0.029894 +225.1 0.020111 +229.2 0.004503 +233 0.023669 +235.1 0.002656 +243.2 0.006451 +245 0.027326 +247.2 0.003908 +249.1 0.030151 +261.1 0.086595 +262.3 0.11622 +263.1 100 +263.9 0.028529 +265 0.04192 +275.2 0.110026 +288.4 0.084923 +289.1 1.862866 +304.9 0.006094 +306.2 0.292587 +307.3 0.446098 +351.1 0.011174 +352.2 0.003658 + +# SampleName = Xanthurenic acid +# InChI = InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) +# InChIKey = FBZONXHGGPHHIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -44.78370399996834 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010110010001000000010000000101011100010000010110011110001010101101011111000000000000000000000000000 +87.3 0.774075 +95 0.108534 +96 0.89592 +99.2 0.063482 +104.1 0.191471 +110.1 0.774075 +115.9 0.185327 +118.1 0.338914 +119.1 0.249834 +121.1 1.13961 +123.1 0.326627 +132 2.48093 +135.2 0.179184 +136 1.542006 +145.1 0.255977 +146 0.466902 +147.1 0.721855 +149 1.323913 +150 0.319459 +161.9 0.774075 +163.1 0.236523 +163.9 1.094558 +165.2 0.351201 +173.2 0.972713 +178 100 +179 0.141299 +186.9 0.262121 +188.1 1.273742 +189 1.030052 +190.8 0.166897 +206 16.048738 +211 0.307172 +222.9 0.301029 +224.9 0.653253 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.88906799998244 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 107 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +61.2 0.006996 +62.1 0.008213 +68.2 2.595869 +69.2 0.129485 +70.1 0.106581 +77.2 0.0226 +81.1 1.174944 +82.1 0.035588 +83.1 0.020075 +87 0.023208 +89 0.019071 +91.1 0.053929 +92.8 0.010038 +95.1 0.078384 +96.1 0.038721 +97.1 0.074826 +99 0.230986 +100 0.034675 +101.2 0.014813 +105.1 0.087296 +107.1 0.106459 +108 0.013688 +109.1 0.050097 +110.3 0.00873 +111.2 0.113668 +115.1 0.012076 +117.1 0.091646 +118.1 0.005566 +119.1 0.032151 +121.1 0.007209 +123.1 0.012471 +127.1 0.033063 +128.1 0.048576 +129.1 0.261798 +130.1 0.019771 +131.1 0.20866 +132.1 0.092984 +133.1 0.042979 +134 0.044926 +136.1 0.115493 +137 0.043101 +138.9 0.003863 +141 0.31664 +142 0.207747 +143.1 0.676806 +144.1 0.194364 +145.1 0.309948 +146.1 0.082947 +147.1 0.198136 +148.1 5.331138 +149 0.151172 +150.1 0.015817 +151.1 0.012684 +154 0.004258 +155.1 0.415525 +156 0.006175 +157 1.006312 +158 0.496099 +159.1 2.769154 +160 0.681065 +161.1 0.036713 +162.1 0.068043 +163.1 0.05618 +164 0.009825 +165.2 0.014387 +166 0.033154 +167.1 0.90837 +168 0.157864 +169 0.165894 +170.1 0.065001 +171.1 0.120451 +172.1 3.394251 +173.1 0.858486 +174.1 0.003042 +174.1 100 +175.1 9.607388 +176.1 0.520159 +177 0.061351 +178.4 0.026067 +179.1 0.049671 +180.1 0.018858 +181.3 0.018463 +183.1 2.098127 +184.1 0.813591 +185.1 0.273661 +186.1 0.689368 +187.1 0.266756 +188.1 1.632414 +189.2 0.154944 +191 0.048454 +192.6 0.092984 +195.1 0.008425 +196.2 0.015117 +197.1 0.057488 +198.1 28.774592 +199.1 4.478826 +200.1 37.596737 +201.1 3.697386 +202.1 0.129667 +203.1 0.050887 +215.1 0.304686 +216.1 0.779189 +217.2 0.17511 +218.2 0.020288 +228.2 0.031846 +229.9 0.017246 +235 0.015726 + +# SampleName = Desthiobiotin +# InChI = InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 +# InChIKey = AUTOLBMXDDTRRT-JGVFFNPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -139.01843599998642 +# MSLevel = MS2 +# IonizedPrecursorMass = 215 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000001011100010000001100001000000010101011100011111111001111011000010100110011101100111111110011000000000000000000000000000 +77.2 0.001893 +80.2 0.00432 +89.2 0.054468 +91.1 0.016738 +93.2 0.004785 +95.2 0.00353 +96.2 0.011779 +97 0.013954 +98.2 0.055267 +99.1 0.025 +109.1 0.019429 +111.1 0.141631 +113.1 0.002579 +119.1 0.00443 +123.2 0.0293 +125.8 0.005075 +127.2 0.116654 +136.2 0.11474 +137.1 0.033931 +140.2 0.026393 +141 0.187079 +142 0.041715 +144.1 0.004698 +151 0.025559 +153 0.029195 +154.1 0.152738 +157 0.018663 +158 0.495253 +159 0.103472 +160 0.005571 +161.2 0.01041 +169.2 0.012316 +172 0.014102 +173.1 0.020011 +174.9 0.011968 +179.1 1.348246 +183.1 0.023376 +196.1 0.0168 +197.1 100 +197.9 0.027427 +198.9 0.028146 +201.1 0.016842 +215.2 0.382662 +216.1 0.003814 +229.2 0.004691 +232.1 0.010623 +233.3 0.012794 +259.8 0.005458 + +# SampleName = O-Acetylcarnitine +# InChI = InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1 +# InChIKey = RDHQFKQIGNGIED-QMMMGPOBSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1130.3104760907274 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000100100000011001000001000101111000010110011111111110010000000000000000000000000000 +57.2 0.101277 +58.2 0.012174 +59.5 0.015118 +60.2 22.660783 +60.2 0.000417 +61.1 0.048031 +63.9 0.032171 +66 0.018595 +69.5 0.100523 +74.1 0.054205 +84.2 0.052358 +85.1 100 +86 0.16754 +88.5 0.014672 +89.9 0.011891 +95.5 0.026934 +97.5 0.002752 +103.1 0.005541 +107.1 0.006504 +116.1 0.011457 +129.1 0.005212 +136.1 0.006483 +143 0.016094 +144.1 3.444696 +145 66.594017 +145 0.000417 +146 0.060801 +157.9 0.049252 +161.1 0.019458 +162.2 0.008418 +169.1 0.066776 +175.1 0.051587 +186.1 0.051074 +187.1 0.111721 +189.7 0.028039 +204.1 0.129558 +220.2 0.00429 +221.9 0.018508 +230.1 0.008172 +242.3 0.006304 +244.5 0.007038 +246.2 0.018128 + +# SampleName = DIPHENYLCARBAZIDE +# InChI = InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) +# InChIKey = KSPIHGBHKVISFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.03706799997849 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000111000000000000011000000011110000000000000110000000000100010000001010010111000110101000100101100101100001110011111000000000000000000000000000 +75 0.029977 +77.1 0.858162 +78 0.011837 +79.1 0.172631 +80.2 0.093059 +85.2 0.00284 +89.2 0.005743 +92.1 1.119864 +93.1 16.123502 +94.1 5.709169 +95.1 0.426272 +96 0.038093 +97.2 0.006621 +103.1 0.004368 +105.1 0.907264 +106 0.009734 +107.1 29.986173 +108.1 0.810965 +109 0.663844 +110.1 0.097282 +114 0.022347 +119 0.023418 +120 0.005244 +122.1 0.037135 +124 0.00303 +132 0.03839 +133 1.321861 +134.1 0.792 +135 0.148714 +135.9 0.032316 +148 0.051537 +149.2 0.01769 +150 26.932818 +151.1 0.62627 +152.1 0.547066 +153.5 0.017934 +160.9 0.015706 +165.1 0.005482 +166.2 0.034632 +168.1 0.076046 +169.1 0.102506 +173.2 0.016879 +174.2 0.004076 +181.1 0.278956 +182.1 0.240086 +183.1 3.313354 +184.1 0.433832 +185 0.032971 +187.1 0.069873 +189.1 0.004901 +191 0.03301 +193.1 0.023555 +197 0.03286 +198.1 0.37992 +199.1 0.01983 +200.1 0.634017 +201.1 0.099655 +203 0.067135 +207.1 0.066488 +208.2 0.125834 +209.1 0.648969 +210.2 0.058915 +211.1 0.246044 +212 0.031851 +222.2 0.017245 +223.1 0.100023 +224.1 0.219874 +225.1 0.261589 +226.1 100 +227.1 0.409483 +228.1 0.024028 +241.3 0.004016 +242.1 0.226447 +243.1 0.906031 +244.2 0.021239 +270.9 0.010575 +288.2 0.023515 + +# SampleName = Bestatin +# InChI = InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) +# InChIKey = VGGGPCQERPFHOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.88324799998645 +# MSLevel = MS2 +# IonizedPrecursorMass = 309 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001010001000001110010100000010000011100101010011001000010000000110101010111110111111111111000000000000000000000000000 +86.2 0.167737 +88.1 0.120998 +91.1 0.925035 +93.1 0.87395 +94.2 0.054083 +98.1 0.029487 +102.1 0.066609 +103.1 4.231239 +105.1 0.058444 +110.2 0.046022 +112.1 0.020688 +114.2 0.020649 +115.1 0.01001 +117.1 0.37103 +118 0.252399 +119.2 0.084961 +120.1 100 +121 0.108395 +122.9 0.048437 +125.3 0.014999 +130.1 0.101115 +132.1 0.880033 +133.1 0.097701 +134.1 0.039202 +138.7 0.005992 +143.1 0.005979 +144.1 3.473501 +150.1 0.203261 +160.2 0.044305 +161.1 0.01654 +163.1 0.006838 +171.2 0.012644 +172.1 1.266251 +173.1 0.050868 +176.1 0.025588 +179.1 0.027142 +185.1 0.013119 +187.1 0.031162 +188.2 0.076887 +190.1 1.628907 +194.9 0.005889 +196.1 3.05304 +206 0.004052 +207.1 0.005821 +218.2 0.018669 +221 0.015289 +222 0.023742 +228.2 0.082713 +246.2 0.350424 +256.1 0.002204 +263.2 1.897849 +274.1 0.225532 +277.2 0.054033 +289.9 0.003929 +291.2 2.241218 +292.2 0.392062 +307.1 0.00542 +308.4 0.017901 +309.2 8.293289 +311.2 0.005697 + +# SampleName = Neostigmine +# InChI = InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 +# InChIKey = ALWKGYPQUAPLQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1151.380268090719 +# MSLevel = MS2 +# IonizedPrecursorMass = 223 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000010000001000000000000000000100000000000000000000000010000000000110000001000100000000100010110001000011001100000101000001111000111010101111111111000000000000000000000000000 +72.1 3.188975 +73.4 0.05021 +75.7 0.037418 +79.1 0.004841 +93.2 0.011994 +94 0.020024 +105.1 0.010905 +107.1 0.035158 +108.9 0.009764 +115.1 0.019514 +117.1 0.002966 +118 0.004369 +119.1 0.091143 +120.1 0.046184 +121 0.054497 +122.3 0.012685 +123.1 0.005776 +131.7 0.022311 +134.1 0.811767 +135.1 1.994205 +136 0.132523 +137.2 0.025079 +138.2 0.03023 +149 0.046522 +150.1 0.070183 +151.1 0.366366 +152.1 0.009935 +161.1 0.024712 +163.1 0.119913 +164.1 0.916648 +165.2 0.019015 +166.1 0.417707 +177.1 0.006114 +178.1 0.350736 +179.2 0.311216 +180.2 0.013454 +181.1 0.035146 +191.1 0.013214 +192.9 0.003455 +195.1 0.014637 +196.1 0.007794 +205.1 0.004193 +207.1 1.200548 +208.1 100 +209 0.107476 +223.2 0.334364 +229 0.010844 + +# SampleName = Glucosamine 6-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 +# InChIKey = XHMJOUIAFHJHBW-IVMDWMLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000001000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +72.2 0.03332 +80.1 0.256732 +81.1 0.132585 +83 0.010363 +84.1 2.801214 +95.2 0.045301 +97 0.145773 +98.1 2.038658 +99 0.049274 +100.2 0.014581 +102.1 0.026501 +104 0.02265 +105.1 0.008438 +106 0.053677 +108.1 1.083328 +109.1 0.82635 +113.1 0.034569 +114.1 0.020049 +122 0.009584 +125.2 0.022405 +126.1 100 +127 0.136373 +129.1 0.021381 +131.1 0.007762 +132.1 0.011202 +132.9 0.01151 +139 0.038973 +141 0.12169 +143.1 0.042577 +144.1 7.369159 +150.1 0.050236 +155.1 0.134039 +162 0.033914 +168.9 0.021319 +171.1 0.034877 +174.9 0.028426 +178 0.093919 +179.9 0.018554 +185.1 0.100288 +186.1 0.057527 +187.1 0.121567 +187.8 0.076798 +188.9 0.045301 +197.1 0.049765 +199.1 0.007106 +202.3 0.05595 +203.9 0.007106 +206 30.106219 +206 0.002048 +207.1 0.007168 +214 0.01493 +215.1 0.045669 +220.2 0.012943 +223.3 0.12728 +224 47.092906 +228 0.012411 +229.2 0.009871 +232 0.048741 +234.9 0.02904 +239.1 0.007823 +241.2 1.448314 +242 95.722435 +242.9 0.508712 +243.8 0.078601 +244.5 0.055602 +246.1 0.004628 +255.4 0.011264 +259.2 0.337216 +260.2 2.257544 +260.9 0.030842 +261.9 0.008683 +263 0.148313 +263.8 0.038665 +264.9 0.009994 +266.8 0.106453 +268.9 0.029941 +276.9 0.016691 +282.7 0.054332 +287.2 0.10162 + +# SampleName = 3-Hydroxykynurenine +# InChI = InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) +# InChIKey = VCKPUUFAIGNJHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.98286399999233 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001110000000011001100011101100110111010101110111111011111000000000000000000000000000 +71.3 0.048742 +81 0.014531 +83 0.01122 +85.2 0.024119 +87.1 0.015923 +92 0.005573 +93.1 0.016719 +95.2 0.005065 +97.2 0.014512 +99.1 0.104527 +105.1 0.13252 +106.2 0.003092 +107 0.005353 +108.1 0.004777 +109.1 0.044741 +110.1 1.964584 +111.1 0.05643 +119.9 0.042451 +121.1 0.047062 +123.1 0.035407 +125 0.032389 +126.8 0.059302 +128.9 0.003654 +134.1 0.005847 +134.9 0.02135 +136 0.092164 +137 0.022796 +137.9 0.011635 +138.9 0.005192 +140.1 0.015762 +141.1 0.032008 +143.1 0.008685 +145.1 0.009588 +147 0.064934 +148 0.015777 +149 0.058511 +150.2 0.011889 +151.1 0.03633 +152 0.771404 +152.8 0.008196 +154.1 0.011815 +160.1 0.005011 +161 0.073149 +162 1.624808 +163.1 0.023265 +165 0.094485 +166 1.527964 +167 0.082542 +169.2 0.02175 +171.9 0.02558 +175.1 0.040419 +177 0.0059 +177.9 0.00358 +179 0.890594 +180 0.873909 +181.1 0.043476 +182 0.026234 +183 0.036711 +184.9 0.022727 +187.1 0.051765 +189.1 0.20985 +190 0.595237 +191 0.046969 +192 0.018707 +193 0.392694 +194 0.019699 +195 0.008758 +197 0.06383 +203.6 0.00633 +207.1 1.744882 +208 100 +209 1.035818 +209.9 0.016666 +210.9 0.019577 +213.5 0.008411 +219.6 0.003727 +224.1 0.134122 +225.1 0.15279 +226 0.036965 +228.9 0.023338 +230.4 0.030122 +231.1 0.0131 +243.6 0.018151 + +# SampleName = 3-Iodotyrosine +# InChI = InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 +# InChIKey = UQTZMGFTRHFAAM-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 22.182820000011816 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000001000000000000000000000000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +89.1 0.004499 +90.1 0.045083 +91.2 0.016786 +94.1 0.099573 +101.1 0.121436 +106.1 0.005981 +107.1 0.027676 +108.1 0.045724 +109.4 0.007127 +110.1 0.005634 +114.1 0.021401 +117.1 0.014516 +118 0.249537 +119.1 0.064875 +120.1 0.02508 +121 0.027655 +125.1 0.013023 +132 0.011268 +134 0.184451 +135 1.444486 +136.1 0.311879 +140.1 0.0113 +146 0.608075 +147.1 0.021464 +148 0.020119 +151.6 0.063824 +154.2 0.046691 +158.8 0.040468 +163 0.240518 +164 7.177652 +164.9 0.013402 +169.1 0.008903 +169.9 0.008441 +171.2 0.048793 +176.1 0.018279 +177.2 0.006012 +179.1 0.004404 +181.1 0.042308 +187.1 0.006338 +189.2 0.026688 +195.1 0.030314 +201.2 0.058863 +205.9 0.058253 +209.1 0.037988 +213 0.007127 +218.1 0.010312 +219 0.01378 +221 0.044557 +225 0.006107 +225.9 0.016229 +233 0.030661 +234 0.025311 +235 0.005077 +243.1 0.006506 +244.9 1.343389 +246.9 0.003826 +248 0.057433 +248.9 4.136372 +249.9 0.008525 +251.8 0.014663 +260.2 0.023713 +261.2 0.155072 +261.9 60.347296 +261.9 0.001051 +262.9 0.161495 +264 0.040552 +271 0.009839 +272 0.022978 +272.9 3.438132 +275.1 0.011562 +276.1 0.05922 +278.2 0.033636 +279.3 0.061638 +286 0.031187 +287.1 0.004089 +288.1 0.031355 +289.5 0.416581 +290.2 0.91513 +290.9 100 +290.9 0.001051 +291.9 0.334562 +293.2 0.135742 +295.3 0.028874 +298.3 0.003942 +299.1 0.008525 +301.9 0.01337 +305 0.035623 +306 0.20457 +307.1 0.665855 +308 0.356289 +309.1 0.047132 +314.9 0.003532 +325.9 0.015126 +332.2 0.003416 +335.4 0.003385 + +# SampleName = CHLOROGENIC ACID +# InChI = InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +# InChIKey = CWVRJTMFETXNAD-NCZKRNLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.35815600003662 +# MSLevel = MS2 +# IonizedPrecursorMass = 355 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000100000000000011100000001000010000000110000000001001110011000100110011110001010110101001111000000000000000000000000000 +103 0.005801 +107 0.18387 +109 0.006843 +110 0.005672 +114 0.043324 +117 0.751844 +129.1 0.02284 +130.1 0.022939 +134 0.06278 +135.1 0.935973 +139.3 0.01929 +145 2.412327 +146 0.049475 +147.1 0.012386 +150.9 0.004258 +155.2 0.021069 +156 0.004326 +157 0.009276 +158.2 0.004912 +162.1 0.045954 +163 100 +163 0.00076 +163.8 0.024551 +164.8 0.062864 +165.7 0.005018 +169.1 0.036777 +169.9 0.007801 +171.1 0.00682 +172.1 0.017662 +173.9 0.008538 +177.1 0.009078 +179 0.029919 +180.1 0.015321 +181.1 0.077721 +186.1 0.020727 +187.1 0.021943 +193.1 0.084229 +194.9 0.01069 +197.9 0.008934 +201.2 0.005406 +203 0.02722 +204.2 0.009299 +205 0.016271 +211 0.020901 +220.2 0.037994 +223.1 0.026961 +226 0.01158 +227.9 0.003475 +228.9 0.002783 +231.1 0.005695 +235.1 0.002692 +242 0.014363 +245 0.075653 +250 0.01323 +251 0.032177 +252.2 0.005474 +255 0.014971 +265.9 0.025654 +269 0.359324 +275.2 0.005695 +276.9 0.008622 +281.2 0.013686 +285.1 0.123607 +290 0.002889 +291.1 0.014796 +293 0.057633 +293.9 0.022202 +295.2 0.019533 +299.2 0.013861 +309.1 0.033158 +312.1 0.009018 +314.4 0.013906 +315.4 0.005779 +319.1 0.004608 +320 0.019244 +322.5 0.017662 +323.2 0.028893 +326.9 0.109563 +329.9 0.017594 +336 0.004189 +337.2 0.450153 +338.2 0.005497 +339.1 0.012211 +347.4 0.00406 +349.1 0.014363 +350 0.00276 +351.7 0.008295 +353.1 0.010972 +354.4 0.183163 +355.2 0.242134 +356 0.014469 +365.4 0.010211 +369.9 0.035325 +370.9 0.006782 +374.1 0.005604 +380.1 0.00552 +382.5 0.056401 +390.9 1.399507 +392 0.29576 +393.2 0.055861 +397.2 0.009109 +398.9 0.00698 +400 0.173249 +401 0.010538 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -245.33397199996898 +# MSLevel = MS2 +# IonizedPrecursorMass = 485 +# NumPeaks = 162 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +89.2 0.005971 +133.1 0.005739 +134.1 0.33881 +139 0.024492 +139.9 0.014076 +144.1 1.42444 +145.1 4.318434 +146.1 0.528878 +150 0.104024 +151 1.220145 +152.1 0.182652 +154.1 0.005884 +158.2 0.052331 +161.1 0.052674 +162.1 6.742055 +163.1 76.507367 +163.1 0.00058 +164 0.078407 +165.1 0.009934 +166.9 0.010415 +168 0.035301 +169.1 1.453139 +170 0.041086 +171.1 0.004009 +173.1 0.282081 +174.1 0.013548 +175.1 0.017761 +176 0.015452 +180.1 0.356954 +181.1 0.060884 +184 0.026232 +185 0.069622 +186 0.594462 +187.1 7.473097 +187.1 0.00058 +188 0.031733 +190.1 0.046633 +191.1 0.005042 +192.1 0.016461 +199.2 0.041069 +200.1 0.050306 +201.9 0.014343 +203.1 0.07391 +204.1 1.949865 +205.1 0.00058 +205.1 17.526473 +206 0.226831 +209 0.019316 +210.2 0.174796 +211.1 0.039792 +212 0.009667 +213 0.010015 +215.9 0.027225 +217.2 0.073104 +219 0.018457 +221.2 0.032499 +222.1 0.861874 +228.1 0.137695 +229.1 0.117689 +230.2 0.005472 +233 0.009168 +234.1 0.018301 +240.1 0.074224 +241.2 0.121431 +242.2 0.027422 +242.9 0.032267 +244.1 0.007793 +245.9 0.008889 +251.1 0.237803 +252.1 0.370636 +253.2 0.327165 +254.2 0.062944 +258.1 0.032116 +259.3 0.033758 +262.1 0.170247 +263.1 0.794637 +264.1 0.666318 +267 0.030636 +269.2 0.197871 +270.1 0.480358 +271.1 1.847054 +273.1 0.00716 +276.1 0.010282 +277.3 0.043256 +279 0.033439 +281.1 0.101703 +284.2 0.020326 +285 0.012255 +287.1 0.559334 +288 0.129543 +289.2 0.547677 +294.1 0.209076 +295.1 0.078784 +304.4 0.056352 +305.1 2.039059 +306.1 0.362026 +307.2 0.330136 +308.1 0.039247 +312.2 0.496129 +313.1 0.13755 +314.2 0.015585 +318.2 0.008837 +321 0.010096 +323.2 5.698538 +324.2 100 +325.2 0.318572 +327.2 0.081099 +328.4 0.040953 +330.2 1.082404 +331.5 0.03142 +335.2 0.027422 +336.3 0.020888 +337.2 0.012817 +347.4 0.178509 +348.2 12.282717 +350.1 0.074154 +352 0.01721 +360.2 0.029894 +365.3 0.746466 +366.2 12.130771 +367.2 0.04455 +368.2 0.065456 +369.8 0.004079 +372.1 0.103195 +378.1 0.064255 +379 0.043901 +389.9 0.038168 +391.2 0.011007 +396 0.118234 +397 0.035992 +401.1 0.086107 +402 0.675619 +404 0.121669 +405.1 0.044846 +408.2 0.083049 +409.2 0.164212 +410.2 0.548316 +412.7 0.189998 +414.1 0.506672 +424.2 0.013595 +431.2 0.287477 +432.1 4.990797 +436 0.018788 +440.2 0.004723 +441 0.057902 +449.2 0.128597 +450.1 5.810755 +451 0.023325 +452 0.083809 +453.1 0.027822 +455.6 0.045746 +457.1 0.025565 +466.8 0.52821 +468 2.337241 +468.9 0.065154 +469.6 0.051832 +476.6 0.020987 +482.2 0.034739 +484.1 0.012736 +485.1 0.337197 +508.2 0.012701 +513.2 0.028536 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -129.51637199998345 +# MSLevel = MS2 +# IonizedPrecursorMass = 241 +# NumPeaks = 128 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +67.2 0.019654 +68.2 0.292512 +70.2 0.008893 +71.2 0.011424 +72.2 0.676928 +73.2 0.021862 +74.1 0.004604 +77.2 0.025217 +80.2 0.040106 +81.1 0.104438 +82.1 0.02103 +83.1 0.704974 +84 0.076212 +85.2 0.04448 +88.2 0.037525 +89.1 1.083375 +90.1 0.017555 +92.9 0.079122 +94.1 0.078302 +95.1 2.530083 +96.1 0.814415 +97.1 0.000218 +97.1 3.870574 +98.1 0.316228 +99.1 0.190134 +101.1 0.110627 +102 0.03298 +103.1 0.042209 +104.1 0.544493 +105.1 0.016328 +106.1 0.006936 +107.1 0.07295 +108 0.034522 +109.1 0.000218 +109.1 49.376721 +110.1 4.996422 +111.1 0.203707 +112 1.424323 +113.1 0.043433 +115.1 0.064059 +116.1 0.033362 +116.9 0.00943 +118.3 0.00427 +119.1 0.007263 +120.2 0.007678 +121 0.216021 +122.1 0.341286 +123.1 0.307817 +124.1 0.000218 +124.1 17.79522 +125.1 1.268222 +126.1 15.791581 +127.1 0.946112 +127.8 0.008463 +133 0.204959 +134.1 0.201436 +135 3.107279 +135 0.000218 +136.1 2.235284 +137 0.176956 +138.1 0.59736 +139.1 0.128575 +141 0.150199 +143 0.006993 +145 0.015944 +148.1 0.583567 +149.1 0.028821 +150.1 9.600234 +151.1 1.045575 +152 1.732149 +153 0.000218 +153 9.11265 +154.1 1.50403 +155 0.140435 +156 1.641546 +157 0.145348 +159 0.067206 +160.1 0.019259 +162 0.590679 +163.2 0.266348 +164.1 0.152134 +165 0.02621 +166.1 1.442863 +167 0.110006 +168.1 10.636421 +169.1 0.552215 +170.1 100 +170.1 0.000218 +171 4.589425 +175 0.01877 +177.1 0.047068 +178.1 0.036434 +179.1 6.847886 +180.1 13.739288 +180.1 0.000218 +181.1 0.978027 +182 0.017096 +182.8 0.091242 +184.1 0.034797 +185 0.068074 +187.1 0.006177 +188 0.022152 +192 0.231322 +192.9 0.032688 +194.1 9.653015 +195.1 0.827737 +196.1 0.008651 +197.1 17.362574 +197.1 0.000218 +198.1 2.021731 +199.1 0.139785 +200.9 0.087516 +204.3 0.025341 +205 0.079871 +206.1 0.73778 +207 0.019455 +209.2 0.047011 +210.1 1.298604 +211.1 0.140204 +212.1 0.000218 +212.1 7.326485 +213.1 0.581437 +223.1 6.038958 +224.1 0.000218 +224.1 68.232506 +225.1 4.629339 +240.2 0.035035 +241.1 0.902455 + +# SampleName = Diazoxide +# InChI = InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) +# InChIKey = GDLBFKVLRPITMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.0478560000137804 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000000011001010000000000001000100111100000101000101011011000001100000100110011101110000100001011110100100100011110000111100101100001011111111000000000000000000000000000 +63.1 0.003799 +65.2 0.008352 +66.2 0.005006 +71.1 0.062752 +72.2 0.021292 +73.1 0.064578 +75.1 0.038038 +80.2 0.016657 +81.1 0.100454 +83.1 0.048068 +85.2 0.023648 +88.2 0.019496 +89.2 0.007186 +90.1 0.863302 +91.1 0.204471 +92.2 0.03203 +94.9 0.01069 +96.1 0.07419 +97.2 0.008912 +99 0.843794 +102.1 0.040971 +105.2 0.021881 +106 0.003787 +108.1 0.464914 +109.1 0.774822 +112 0.031058 +113.1 0.302127 +114 1.000956 +115 0.05268 +119.1 0.010072 +123.7 0.029497 +125.4 0.031176 +126 44.709839 +126 0.000589 +127 0.200242 +128.1 0.005819 +129 0.039204 +130 0.041619 +133 0.031953 +135.1 0.012976 +136.1 0.029674 +140 0.109601 +141.3 0.019219 +142 44.536938 +143.1 0.147868 +144 11.05393 +145 0.078089 +146 0.042909 +147 0.02293 +148.9 0.075698 +153.1 0.00847 +154.9 0.016421 +157.1 0.02412 +159.1 0.012622 +161.1 0.021999 +162.9 0.016657 +166.1 0.009512 +166.8 0.029409 +170.9 0.064283 +171.9 0.148504 +173 0.041913 +174.2 0.021086 +175.1 0.100471 +177.9 0.003033 +183 0.06757 +185.1 0.599789 +186 0.008764 +187.3 0.10556 +188.2 0.037337 +189.1 0.228879 +190 10.458105 +190.9 0.017552 +191.5 0.022341 +194.3 0.021057 +195.2 0.029909 +196.1 0.0633 +198.3 0.023978 +202.1 0.015791 +205.9 0.013388 +207.3 0.125474 +208 100 +208.8 0.57951 +210 0.555014 +211 0.117258 +212.3 0.374527 +213.1 0.286524 +214 0.159307 +215.6 0.030911 +219.1 0.044899 +222 0.084268 +226.7 0.067346 +229.9 0.198446 +231.1 0.451055 +231.9 0.037525 +232.8 0.067211 +234.2 0.038644 +240.5 0.028596 +247.9 0.053163 +249 0.017305 +250.9 0.003669 +254.3 0.017906 +262 0.016463 +274.1 0.017953 +276 0.031782 +279.1 0.016009 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -98.9445160000173 +# MSLevel = MS2 +# IonizedPrecursorMass = 284 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +56.5 0.036819 +57.5 0.02044 +58.4 0.02321 +59.1 0.016256 +59.9 0.060811 +61 0.012682 +63 0.013175 +99 0.021107 +109.1 0.047681 +110 0.093761 +111.1 0.018312 +112.2 0.013471 +119 0.024888 +121.1 0.013688 +125 0.01396 +126.1 0.012541 +128 0.014775 +134 0.003841 +135 0.57314 +136 0.120304 +143.1 0.01681 +149 0.012674 +149.9 0.010846 +152 100 +152 0.000148 +153 0.36324 +154 0.117198 +155.1 0.014191 +157.2 0.059551 +160.9 0.020548 +164 0.023481 +167 0.004536 +170.2 0.042562 +172 0.011919 +178.1 0.003233 +180.1 0.003852 +186 0.018565 +187 0.011871 +197 0.020399 +207.1 0.005572 +209.1 0.003537 +210.2 0.004211 +221.1 0.002773 +223 0.095101 +239.3 0.032653 +240 0.024863 +242.1 0.025187 +248.1 0.026066 +249.2 0.059609 +252.1 0.01771 +265.2 0.009731 +266.1 0.052633 +267.1 0.120282 +268.9 0.050518 +283.3 0.207953 +284.1 4.821708 +285.2 0.363056 +286.4 0.021786 +287.3 0.002125 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.88189599998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 228 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +67.1 0.029915 +68.2 0.022436 +69.1 0.051917 +71.3 0.037076 +74.2 0.018823 +81.2 0.008834 +83.2 0.02416 +84 0.035704 +85.2 0.010725 +91.2 0.005019 +93.2 0.004233 +94.1 0.023792 +95 0.257409 +96.1 0.019659 +97 0.058191 +99.1 0.006592 +100.1 0.006592 +102.2 0.017835 +105.1 0.003765 +107.1 0.03905 +108.1 0.00957 +109.1 0.017785 +109.9 0.036608 +111.2 0.068347 +112.1 100 +112.9 0.08471 +116.2 0.053389 +117.1 0.046797 +119 0.022805 +121.1 0.021232 +123.1 0.051448 +125.9 0.015844 +127 0.030852 +129 0.052285 +130.1 0.017049 +133 0.03378 +136.1 0.018722 +147.1 0.083087 +149.1 0.003396 +151.1 0.125233 +152.1 0.030585 +155.1 0.003765 +157 0.006124 +158.1 0.015426 +163.1 0.004233 +165.1 0.035085 +166.2 0.010457 +169.9 0.034617 +170.9 0.017668 +172 0.063746 +175.1 0.413075 +178.1 0.016463 +182 0.077549 +184.1 0.013904 +185.1 0.038381 +186.1 0.026987 +187.2 0.005237 +192.1 0.0606 +193.2 0.590693 +196.1 0.005538 +198 0.062424 +199 0.033044 +200.2 0.013285 +209.1 0.010357 +210.2 0.408574 +211.1 0.302951 +228.2 0.7612 +229.1 0.078486 +230 0.040422 +231.1 0.079004 +234.9 0.025465 +245.4 0.011712 +252 0.018873 +265.1 0.004551 + +# SampleName = Amiloride +# InChI = InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) +# InChIKey = XSDQTOBWRPYKKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.16155599997319 +# MSLevel = MS2 +# IonizedPrecursorMass = 230 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000000011110001001000010010110000100110010000001011110001000010111010100101000101100001110011111000000000000000000000000000 +67.3 0.018309 +69.1 0.718749 +70.2 0.049338 +71.1 0.059165 +80.1 0.007321 +86.1 0.00043 +86.1 25.431917 +88.2 0.00733 +95.1 0.050009 +97 0.004312 +98 0.12502 +99.2 0.007299 +100 0.008684 +101 0.004918 +105 0.031889 +106.1 0.043096 +107 0.024095 +109.1 0.013748 +112 0.03771 +113.1 0.048792 +114.3 0.0076 +116 0.50945 +118.1 0.004927 +118.9 0.028532 +125 0.315679 +126 0.081077 +127.1 0.004234 +130.1 0.015687 +131.1 0.01919 +133.1 0.005043 +134 0.012501 +134.9 0.059174 +135.7 0.164204 +143.1 0.08314 +144 0.032297 +145 3.063176 +145 0.00043 +149.1 0.005696 +153.2 0.010077 +161 0.868182 +161.9 0.022891 +169.1 0.016611 +170 1.506036 +171 100 +171 0.00043 +172 0.10681 +182.6 0.014689 +183.2 0.014491 +184.2 0.09151 +185 0.012372 +187 0.005159 +188 19.791961 +188 0.00043 +189 52.358701 +190.1 0.294365 +191 0.378395 +191.7 0.015532 +192.4 0.233338 +193.4 0.143853 +194.4 0.130028 +196 0.777945 +196.6 0.008482 +197.5 0.211302 +198.2 0.039055 +199.3 0.049458 +201 0.015089 +202.9 0.040328 +209.6 0.007235 +211 0.02287 +212.2 0.777446 +213 33.97008 +213.9 0.103095 +214.9 0.010855 +215.9 0.016998 +217 0.030221 +218.4 0.016912 +222.5 0.007433 +223.3 0.005945 +230 1.003683 +231.1 0.063658 +245.2 0.017501 +259.6 0.018614 +260.7 0.011809 + +# SampleName = Glycerophosphorylcholine +# InChI = InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1 +# InChIKey = SUHOQUVVVLNYQR-MRVPVSSYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1117.3764420906878 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100001000000000000001001010000000100110011101010000101010100101100110100010101010111000001111000011110011011111110010000000000000000000000000000 +75 0.002007 +86.1 0.049436 +98.9 0.006415 +104.1 100 +105.4 0.08034 +108.3 0.011745 +110.1 0.003582 +111.4 0.00512 +117.6 0.005522 +119.1 0.080738 +120.5 0.006445 +125 0.173034 +127.1 0.022994 +154.9 0.006917 +181 0.07237 +184 0.159333 +186.5 0.012094 +199 0.085449 +211.8 0.006272 +223.1 0.039188 +230.1 0.013177 +239 0.015264 +240.1 0.112167 +241 0.031787 +257.1 0.007535 +258.2 1.112929 +259 0.01969 + +# SampleName = Methylene blue +# InChI = InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 +# InChIKey = RBTBFTRPCNLSDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1128.8709960907113 +# MSLevel = MS2 +# IonizedPrecursorMass = 284 +# NumPeaks = 174 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000100000000000000010000000010000001000110100001000010010001000000100000001110010000000101010001101100111000001010111101000000000000000000000000000 +79.2 0.014118 +81.1 0.440225 +82.2 0.05002 +83.1 0.019842 +84.2 0.065422 +85.2 0.236988 +86.2 0.008013 +89.2 0.076452 +91.1 0.483412 +93.1 0.074891 +95.1 0.524552 +96.1 0.045927 +97.1 0.299912 +98.2 0.017483 +99 0.096537 +100 0.028236 +101 0.045337 +102.1 1.184768 +103 0.049153 +105 0.188286 +106.1 0.00777 +107.1 0.040793 +109.1 0.462217 +110.1 0.067954 +111.1 0.125015 +112.1 0.029554 +113 0.033509 +116.2 0.088038 +117.1 0.186621 +117.9 0.022478 +119 0.016858 +120.1 0.072255 +121.1 0.039718 +123.1 0.153251 +124.2 0.025114 +125 0.209689 +126.7 0.008013 +129.1 0.033855 +130.1 0.02057 +132 0.031948 +133.1 0.026189 +134 0.051789 +135.2 0.117939 +137.1 0.433288 +138.1 0.054183 +139.2 0.070833 +143.2 0.023206 +144.1 0.105868 +145.1 0.155888 +146.1 0.028722 +148.1 0.022235 +151.1 0.102503 +152 0.619527 +153 0.231959 +154 0.014014 +155.2 0.038989 +159.1 0.050957 +160.2 0.020223 +162 0.04832 +163 0.024282 +164.9 0.113777 +165.8 0.010406 +166.9 0.202647 +168 0.008603 +169 0.067572 +170.9 0.042354 +172 0.017587 +174 0.025843 +176 0.038989 +177.2 0.042215 +178.1 0.67097 +180 0.007909 +181.1 0.084326 +182 0.022963 +183.1 0.081239 +184 0.006105 +185 0.052379 +187 0.133271 +187.9 0.132057 +189 0.028722 +191.1 0.08169 +192.1 0.049638 +194.2 0.125501 +195.1 0.021402 +197.1 0.004301 +198 0.124634 +199.1 0.129213 +200.1 0.243926 +201.1 0.029415 +203 0.039718 +204.3 0.017934 +205.1 0.035278 +208.2 0.057305 +209.3 0.17285 +210.1 0.135526 +211.2 0.38795 +212.2 0.11232 +213.2 0.022374 +215.1 0.047973 +216.1 0.018177 +218.2 0.027508 +219.1 0.031462 +221 0.019252 +223.2 0.079782 +224.1 0.011829 +225.1 0.123108 +226.1 0.358396 +227 0.465686 +228 0.917185 +229.1 0.761748 +230.1 0.20622 +231 0.258148 +236.2 0.447752 +237.1 0.075724 +238.1 0.08731 +239.1 0.226443 +240.1 9.649086 +241.1 16.949241 +242.1 4.361632 +243.1 1.368267 +244 0.355031 +245.1 0.167959 +245.9 0.079089 +247.1 0.078464 +247.9 0.02834 +248.9 0.12009 +250.3 0.065317 +251.2 0.495136 +252.2 0.901957 +253.1 0.229079 +254.1 2.713571 +255.1 0.548729 +256.1 0.389615 +257.1 0.245834 +258.3 0.100595 +263 0.114713 +263.9 0.038989 +265.1 0.051789 +266.1 0.136983 +267.1 0.149054 +268.1 81.112777 +269.1 100 +270.1 14.419967 +271.1 2.576484 +272.1 1.119797 +273 0.138058 +274 0.030872 +275.1 0.038504 +282.2 0.049534 +284.2 21.978061 +285.2 1.117785 +286.2 0.721094 +287.2 0.245591 +289 0.012071 +290.9 0.201329 +291.7 0.811629 +293.2 0.04558 +293.9 0.084222 +296.1 0.251939 +296.9 0.226929 +298.1 0.135422 +299.2 0.074649 +300.1 0.133132 +300.8 0.158489 +302.2 0.077146 +304.2 0.005758 +305.2 0.005619 +306.9 0.068058 +308.1 0.006834 +309.1 0.010996 +313.4 0.015193 +316.2 0.022617 +324.2 0.018419 +329.5 0.011725 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 302 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +88.2 0.119607 +89.1 0.016627 +91.1 9.015712 +91.8 0.011332 +94.1 0.022462 +100.2 0.023306 +107.1 51.863998 +107.1 0.000134 +108 0.026924 +109.1 0.871982 +110.9 0.02362 +113.1 0.018806 +119.1 7.457964 +121.1 0.155801 +123.3 0.073925 +124 0.242886 +124.9 0.015676 +133.1 0.15201 +135.1 0.040002 +137.1 0.000134 +137.1 100 +138 0.081314 +138.8 0.017491 +143.7 0.00777 +147.9 0.007444 +149.1 0.000134 +149.1 5.797297 +151 0.043782 +152.1 0.11775 +153.3 0.107436 +154.1 0.000134 +154.1 10.921322 +154.7 0.026654 +155.6 0.011664 +156.3 0.015728 +163.1 0.011176 +165.1 0.273526 +166.1 70.469233 +166.1 0.000134 +166.7 0.005966 +169.1 0.011307 +173.1 0.01524 +175.1 0.265531 +178.1 1.571801 +180.2 0.016425 +181.1 0.016946 +187.1 0.009739 +189.1 0.007985 +191.1 0.064207 +194.1 0.038602 +196.1 0.015638 +196.9 0.094656 +203.1 0.03577 +206.9 0.008288 +215 0.028804 +225 0.148965 +228.9 0.007603 +243.1 0.805502 +245.1 0.015755 +250.1 0.00732 +260.2 0.072532 +270.1 0.061134 +284.1 0.003725 +285.1 0.026456 +302.2 2.899084 +318.8 0.026676 +331.1 0.018451 + +# SampleName = 2'-Deoxyguanosine +# InChI = InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +# InChIKey = YKBGVTZYEHREMT-KVQBGUIXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -104.02989600004275 +# MSLevel = MS2 +# IonizedPrecursorMass = 268 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010001000010010000001001011110110100011110011110010011100111100001011110001111011101011110111010101111011111011111000000000000000000000000000 +81.2 0.038298 +93 0.00793 +97 0.017062 +99 0.089435 +103.1 0.005226 +105.1 0.051337 +107 0.024675 +110 0.012371 +112.1 0.014141 +115 0.008915 +119 0.005059 +132.1 0.012371 +135 0.091205 +136.1 2.738853 +137.1 0.007663 +138.1 0.015076 +150 0.017997 +151.1 0.021804 +152 100 +152 0.00167 +153 0.080871 +153.9 0.040385 +155 0.105028 +155.8 0.041003 +157.1 0.026295 +170.1 0.032873 +175 0.14119 +179.7 0.023223 +180.9 0.387759 +182.1 0.022171 +183.2 0.005109 +185 0.053424 +185.9 0.124845 +187 0.041738 +192 0.005943 +195.3 0.032305 +200 0.021086 +205.1 0.012889 +206.2 0.015443 +208.2 0.014408 +209.1 0.107366 +209.9 0.032505 +211.1 0.030368 +212.1 0.089419 +218.1 0.014458 +220.2 0.00778 +223.7 0.005476 +230.6 0.004591 +232 0.065278 +233.1 0.03354 +236.2 0.077849 +238.3 0.028281 +240.3 0.026445 +241.8 0.010702 +250 0.81819 +251.1 0.44327 +253 0.142025 +259.1 0.053274 +266 0.036579 +268.1 0.856138 +270.4 0.016228 +286.9 0.019884 +295.9 0.015493 + +# SampleName = Kynurenine +# InChI = InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 +# InChIKey = YGPSJZOEDVAXAB-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001100000000011001000011101100100101010101110111111011111000000000000000000000000000 +70.1 0.018858 +77.2 0.004455 +88.2 0.049273 +94.1 3.361941 +95.1 0.014141 +96.1 0.005907 +98.2 0.002888 +99.1 0.151225 +103.9 0.00578 +108.6 0.01539 +114.2 0.043673 +116 0.008013 +117.1 0.012306 +118 0.020125 +120.1 0.301385 +122 0.002591 +123.1 0.031342 +134.1 0.017088 +136.1 1.353363 +137.2 0.024142 +143 0.009753 +146 1.838366 +147.1 0.019256 +150 1.360695 +150.9 0.016793 +151.7 0.015105 +153 0.006083 +160 0.018542 +161.9 0.006786 +163.1 2.691666 +164 1.029977 +166.1 0.143763 +167.1 0.007795 +173.1 0.025099 +174 0.870367 +177 0.080768 +180 0.007022 +181.2 0.012515 +187.1 0.048116 +189.1 0.012742 +190 0.126928 +191.1 0.410069 +192 100 +193 0.418314 +194.3 0.015718 +195.5 0.011099 +196.5 0.002393 +209.1 0.340552 +209.9 0.06926 +228.7 0.005121 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) +# InChIKey = GDBQQVLCIARPGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -302.7296959999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 427 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +121.9 0.030689 +124.1 0.043188 +134 0.040396 +141.1 0.294867 +142.1 0.024101 +167.1 0.110348 +195.2 0.347904 +196.1 0.004039 +203.1 0.015351 +207.2 0.010119 +208.2 0.041055 +212.2 0.506633 +219.1 0.010306 +222.3 0.010715 +237.1 0.075285 +251.3 0.014182 +254.2 0.144634 +265 0.007184 +268.2 0.010236 +269.2 0.383637 +300.7 0.014387 +307.2 0.004193 +308.4 0.004765 +348.4 0.051678 +349.3 0.143463 +350.3 0.013931 +364.4 0.025921 +365.1 0.012207 +366.4 0.247356 +367.3 10.204211 +368.2 0.101575 +377.1 0.029124 +391.2 0.164652 +392.3 0.03937 +408.4 0.098147 +409.2 100 +410.1 0.381788 +411.4 0.034116 +412.7 0.038748 +413.7 0.021624 +417 0.022952 +426.2 0.006343 +427.2 0.444196 +427.8 0.003858 + +# SampleName = Glycyrrhetinic Acid +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 +# InChIKey = MPDGHEJMBKOTSU-YKLVYJNSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -346.8859519999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 471 +# NumPeaks = 282 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +121.2 0.007509 +127.1 0.011234 +129.2 0.16229 +130 0.077846 +131.1 2.007193 +132.2 0.011614 +133.1 11.042524 +133.8 0.025204 +135.1 8.374542 +137.1 1.417804 +139.1 2.427329 +141.1 3.257036 +142.1 2.66891 +143.1 3.921642 +144.2 0.77816 +145.1 8.692129 +146 0.231259 +147.1 7.683653 +149.1 10.629928 +149.9 0.068923 +151.1 1.530948 +152 0.226835 +153.1 1.472027 +154.1 0.281195 +155.1 1.953015 +156.1 2.666082 +157.1 10.001061 +158.1 1.000906 +159.1 12.293554 +160.1 0.467489 +161.1 20.025243 +162.2 0.038748 +163.1 4.799766 +164.1 0.009866 +165.1 1.220779 +166.2 0.08531 +167.1 0.92309 +168 0.292521 +169.1 1.958913 +170.1 0.454871 +171.1 9.791236 +172.2 0.245396 +173.1 18.962134 +174.2 0.218627 +175.1 30.568918 +176.1 0.120699 +177.2 15.352926 +178.2 0.054451 +179.1 3.737279 +180 0.02455 +181.1 0.764858 +182.1 0.399858 +183.1 1.815457 +184.1 0.414694 +185.1 4.524848 +186.2 0.088533 +187.1 8.445563 +188.3 0.180897 +189.1 100 +189.7 0.006962 +190.4 0.006081 +191.2 22.80453 +193.1 2.966082 +194.2 0.029628 +195.1 0.634294 +196.1 0.172201 +197.1 3.755293 +198.1 0.15741 +199.1 20.325912 +200.1 0.079275 +201.1 9.545794 +202.1 0.041971 +203.1 4.974931 +205.1 1.58996 +206.3 0.016311 +207.1 4.639102 +208.3 0.075323 +209.1 2.645393 +210 0.088867 +211.1 3.265656 +212.1 0.03054 +213.2 7.603618 +214.1 0.10153 +215.1 12.058525 +216.2 0.31666 +217.1 44.147279 +217.8 0.042199 +219.2 3.343973 +220.1 0.093656 +221.1 3.663111 +222.2 0.066658 +223.1 0.954876 +224.3 0.110605 +225.1 1.92173 +226.2 0.13967 +227.2 9.392747 +228.1 0.056154 +229.2 4.467585 +230 0.125579 +231.2 5.398518 +233.1 1.936582 +234.4 0.348963 +235.2 0.00152 +235.2 57.017574 +236.3 0.152987 +237.1 0.812895 +238.2 0.167732 +239.2 2.049392 +240.2 0.142255 +241.2 4.82047 +243.2 3.454107 +244.4 0.063618 +245.2 13.460443 +247.1 0.70156 +249.1 1.589367 +250.1 0.011006 +251.2 1.061301 +252.2 0.034644 +253.2 5.256917 +254.1 0.150448 +255.2 4.514572 +256.2 0.04188 +257.2 2.939966 +258.4 0.011614 +259.2 4.321013 +259.9 0.097471 +261.2 4.859766 +262.4 0.243739 +263.1 34.491123 +263.1 0.00152 +264.2 0.029065 +265.2 1.383023 +266.1 0.147226 +267.2 4.675221 +269.2 5.77793 +271.2 11.484398 +271.9 0.004469 +273.2 4.481737 +275.2 1.977702 +277.2 8.399274 +278.1 0.015247 +279.2 1.404032 +280.2 0.05661 +281.2 2.103098 +283.2 1.804163 +285.2 4.328416 +287.2 1.770036 +289.2 3.7751 +291.2 8.463576 +293.2 1.483489 +294.1 0.005989 +295.2 1.38772 +297.2 1.486727 +299.2 3.451371 +300.2 0.050165 +301.2 1.963656 +303.2 1.715311 +304.4 0.020643 +305.2 0.728451 +306.6 0.101211 +307.2 0.499594 +309.2 1.02877 +311.2 2.056628 +312.1 0.030859 +313.2 3.148863 +315.2 3.438617 +317.2 0.00152 +317.2 32.745728 +318.4 0.046942 +319.2 1.258828 +320.1 0.014 +321.3 0.442422 +322.4 0.024459 +323.3 0.831091 +324.4 0.050727 +325.2 1.183931 +326.3 0.011568 +327.2 2.406366 +327.9 0.042564 +329.2 3.383816 +330 0.044966 +331.2 2.181188 +332.2 0.049253 +333.3 1.107924 +334.4 0.0574 +335.2 0.391938 +337.2 0.838889 +339.2 0.972023 +340.4 0.013043 +341.2 1.257581 +343.2 1.418184 +345.2 1.023465 +347.1 0.853863 +349.3 0.472368 +350.2 0.150129 +351.2 1.031765 +352.2 0.053387 +353.3 0.296078 +355.2 0.542295 +357.2 1.394075 +358.1 0.038885 +359.2 1.061803 +360.2 0.08531 +361.2 0.248528 +363.3 0.351669 +365.1 1.60881 +366.3 0.112734 +367.2 0.394932 +368.3 0.087894 +369.2 0.565431 +370.2 0.005153 +371.2 0.392622 +372.1 0.048371 +373.2 0.251568 +374.3 0.111487 +375.2 0.125032 +376.1 0.049009 +377.2 0.077025 +378.4 0.101576 +379.2 1.844066 +381.2 0.215738 +383.2 0.648066 +385.2 0.052338 +387.2 0.212181 +388.4 0.101941 +389.2 17.441568 +390.3 0.721276 +391.1 2.022941 +392.1 0.650513 +393.1 0.506647 +395.4 0.456285 +397.1 0.597765 +399.3 0.142346 +405.2 0.196478 +406.2 0.420319 +407.2 37.818815 +408 0.055926 +408.9 1.368977 +409.9 0.621676 +411.2 0.424089 +413.2 0.183572 +415.2 0.027089 +417.2 0.483389 +419.4 0.013955 +420.1 0.022164 +421 0.011659 +423.2 0.395586 +424.3 0.432115 +425.2 48.31117 +425.9 0.028974 +427 0.010003 +428.3 0.045695 +433 0.052703 +434.3 0.052794 +435.2 11.552987 +437.1 0.161652 +438.1 0.065092 +439.2 0.176397 +443.1 0.008574 +444.1 0.061824 +447.5 0.010504 +449.1 0.026587 +449.7 0.036301 +450.9 0.127874 +451.6 0.014046 +452.4 0.403324 +453.1 20.054901 +453.8 0.010869 +455.1 0.040223 +463.4 0.022528 +469.4 0.022209 +470.1 0.005199 +471.1 0.851962 +488 0.088031 +488.7 0.043582 +494.8 0.007509 +496.6 0.164783 +510 0.011523 +515 0.15022 +515.9 0.234846 +516.9 0.050119 +517.9 0.020872 + +# SampleName = a-Lipoamide +# InChI = InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) +# InChIKey = FCCDDURTIIUXBY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.7820999999833 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000010000000000000000000001000000100000000000000000000000100000000001001010000101110001000000010000011100001111000101011011000011100000001001101011100010011000000000000000000000000000 +59.1 0.015648 +79.1 0.028581 +81.2 0.003012 +82.2 0.004439 +88.2 0.003588 +91 0.007924 +95.1 0.004763 +98 0.003863 +99 0.047727 +101.1 0.644652 +105.1 0.019272 +106.8 0.055 +113.1 0.01742 +114.1 0.025112 +123.1 0.014782 +127.1 0.024085 +136.2 0.006174 +136.9 0.041414 +138 0.004576 +140 0.014556 +146.1 0.025407 +150 0.090935 +152.1 0.038133 +159.1 0.005091 +161 3.205049 +161.9 0.004734 +171 0.206031 +178 0.053478 +188.2 0.334337 +189 100 +190 0.293784 +206.1 0.297647 +207.1 0.074627 +229.1 0.028815 +234.1 0.014255 +251.1 0.02778 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -36.9946259999665 +# MSLevel = MS2 +# IonizedPrecursorMass = 261 +# NumPeaks = 160 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +53.3 0.098954 +74.1 0.056364 +79.2 0.15041 +80.3 0.026757 +81.1 0.266146 +84.2 0.27422 +85.1 0.366208 +86.2 0.232581 +87.1 0.031665 +89.1 0.21469 +90.2 0.052406 +91.1 0.249363 +92.1 0.025807 +93.1 0.022799 +94 0.024699 +95.2 0.413547 +97 0.095945 +98.2 0.545274 +99 11.423206 +99 0.015833 +102 0.089137 +103.1 0.108928 +105.2 0.374124 +106.1 0.201865 +107.1 1.015185 +109 1.398333 +110.1 0.126661 +111.1 0.3423 +112.2 0.023749 +113.1 0.097054 +114 0.027707 +115 0.034673 +116.2 0.70455 +117 0.388848 +119.1 0.570923 +120 0.039581 +121.1 0.614462 +122.1 0.049556 +123.1 0.359241 +124.1 0.024699 +125.1 0.076155 +127.1 7.216807 +129.1 0.122702 +131 0.608604 +132.2 0.103862 +133 0.81047 +135.1 1.046059 +136.1 0.108928 +137.1 0.654202 +139 0.1721 +139.9 0.012824 +141 0.350375 +142.1 0.034673 +143.1 0.075205 +144.1 0.019791 +145.1 0.932222 +147.1 0.269154 +149.1 0.724341 +151 0.423522 +153.1 0.024699 +155.1 0.238439 +156 0.284036 +157 0.087079 +158.1 0.06143 +159.1 0.725449 +160.2 0.075205 +161.1 0.250471 +162.1 0.057314 +163.2 0.422572 +164 0.06428 +165 0.079163 +166.1 0.022799 +167.1 0.160384 +168.1 1.739684 +169.1 0.310635 +171 0.334542 +171.8 0.06333 +173.2 0.627445 +174 0.497776 +175.2 0.410697 +175.9 0.136635 +177.2 0.495718 +178.1 0.078213 +179 1.114297 +182.1 0.114786 +183.1 0.530391 +184 0.436504 +185.2 0.560157 +186 0.219756 +187.2 0.7055 +188.2 0.066339 +189 0.245405 +190.1 0.098004 +191.1 0.627287 +193.1 0.102912 +194 0.081063 +195 0.022799 +197.1 0.038631 +198.1 0.084071 +199.2 0.976712 +200 0.069188 +201.1 0.93903 +202.1 0.032615 +203.1 0.611454 +204 0.022799 +205.1 2.003771 +207 5.67313 +211.1 0.103862 +212.1 0.022799 +213.1 0.229572 +214.1 0.076155 +215.1 0.986528 +216 0.116844 +217.2 0.904515 +218.2 0.099904 +219 0.911323 +220.7 0.026757 +223.2 0.068238 +224.1 0.311743 +225 20.189073 +226.1 0.058422 +229.2 0.565065 +230.1 0.023749 +231.1 0.075205 +232.2 0.275962 +233.2 0.49176 +237 0.252371 +238.7 0.039581 +242.1 1.968148 +243 100 +244 1.787182 +245 0.32156 +246.3 0.224664 +247.6 0.035623 +248.5 0.099904 +249.6 0.047498 +250.8 0.06428 +251.9 0.052406 +257.1 0.036573 +258.4 0.030715 +259.3 0.039581 +260.3 2.342272 +261.2 2.628208 +262.1 0.098004 +262.8 0.137585 +264 0.127611 +265 0.129669 +266.4 0.048448 +270.2 0.024699 +271.1 0.084071 +276.9 0.048448 +278.9 0.009816 +280.1 0.132677 +280.9 0.068238 +282.1 0.292903 +283.4 0.055414 +284.8 0.144551 +291.4 0.081063 +301.6 0.026757 +306.1 0.119694 + +# SampleName = Loperamide +# InChI = InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +# InChIKey = RDOIQAHITMMDAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.33197600000221 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011000000000111001011000110100110011011100001100110011111001010011100111101111011111111111111000000000000000000000000000 +134.2 0.009626 +141.1 0.061319 +146 0.010505 +152 0.044389 +160 0.006662 +165.1 0.104683 +167.1 0.030847 +170.2 0.060127 +176.1 0.00587 +178.1 0.100566 +179.1 0.044004 +180.1 0.026813 +181.1 0.016015 +188 0.015306 +190.9 0.039403 +193.1 0.145852 +194.1 0.139623 +195.1 0.081834 +203 0.021801 +205.1 0.033464 +206 0.005118 +207.1 0.032969 +208 0.044664 +210.1 7.385115 +211.1 0.04918 +220.1 0.027374 +221.1 0.005494 +222.2 0.046135 +223.1 0.153088 +224.1 0.048901 +235.1 0.00548 +236 0.061584 +238.1 1.123057 +239.2 0.006291 +266.2 100 +266.2 0.000176 +267.1 0.796126 +268.2 0.011746 +432 0.247607 +459 0.151305 +476.1 0.008629 +477 2.378468 +478 0.025041 + +# SampleName = a-Methylserine +# InChI = InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) +# InChIKey = CDUUKBXTEOFITR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000011001000010000001100000010100101111111110010000000000000000000000000000 +43.9 5.376344 +56.2 100 +57.2 63.44086 +64.9 3.225806 +69.2 5.376344 +70.4 2.150538 +74 54.83871 +88.6 3.225806 + +# SampleName = 3-Hydroxykynurenine +# InChI = InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) +# InChIKey = VCKPUUFAIGNJHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.98286399999233 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001110000000011001100011101100110111010101110111111011111000000000000000000000000000 +42.5 0.35503 +44.6 1.301775 +46.2 12.544379 +57.2 4.970414 +63.5 0.828402 +70.9 0.710059 +71.7 1.183432 +73.1 1.301775 +73.9 18.461538 +77.8 9.585799 +79.3 0.473373 +80.3 0.591716 +81 0.828402 +83.2 1.420118 +84.2 0.828402 +84.9 0.710059 +87.8 1.065089 +89 1.893491 +90.5 1.065089 +91.9 3.668639 +93.1 2.60355 +94.9 1.301775 +95.9 6.745562 +97.3 0.710059 +98.8 15.384615 +99.7 0.473373 +101.8 0.591716 +105.2 9.349112 +106 74.792899 +109 1.538462 +110.2 100 +112.1 0.710059 +115 2.248521 +115.3 0.828402 +116.9 0.946746 +120.1 11.952663 +123.1 1.301775 +124.1 57.39645 +128.2 0.236686 +130.2 1.775148 +133.2 2.011834 +133.9 9.112426 +134.5 0.828402 +135.8 25.325444 +138.1 4.615385 +146.8 1.183432 +148.3 6.982249 +150 0.591716 +152.2 10.650888 +162.1 61.183432 +163.4 0.828402 +166.2 5.325444 +169.3 0.473373 +180.2 3.431953 +190.4 24.733728 +208.3 2.248521 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -143.7694679999879 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +41.2 2.878289 +44.2 0.205592 +55.1 0.78125 +57.3 18.832237 +65.2 1.069079 +67.3 3.125 +67.9 0.945724 +69 16.282895 +69.8 0.945724 +77.1 30.222039 +79.2 22.327303 +80.2 0.699013 +81.1 2.138158 +82.1 3.536184 +83.1 0.452303 +84.1 3.824013 +89 1.069079 +89.4 0.123355 +90.9 2.261513 +92.1 2.055921 +94.1 0.904605 +95.1 2.179276 +96.1 0.575658 +97.2 0.740132 +105.5 0.370066 +106.3 3.166118 +107.3 100 +108.7 0.493421 +109.2 1.356908 +110.3 14.185855 +116.2 1.192434 +121 0.205592 +123.2 2.014803 +125.1 13.240132 +135.3 1.027961 +152 0.78125 +165.3 0.534539 +166 0.123355 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.81210399996985 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +55.3 14.0625 +56.4 14.0625 +69.1 18.75 +70.1 100 +71 14.0625 +73 9.375 +74 28.125 +76.8 3.125 +80.9 18.75 +90.8 46.875 +92.1 17.1875 +95 20.3125 +95.9 100 +113.2 81.25 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -290.4336959999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +63 0.028107 +69.6 0.028107 +78.8 0.089943 +80.9 0.016864 +83.9 0.028107 +86.3 0.151779 +91.2 0.044972 +93.8 0.011243 +95.1 0.101186 +96.2 0.281073 +102.8 0.151779 +105.3 1.270448 +107 0.213615 +108.8 0.056215 +110.3 0.179886 +113.9 0.033729 +118.1 0.146158 +119.1 0.123672 +120 0.185508 +121.4 0.168644 +122.1 0.42723 +123.2 0.140536 +124 0.03935 +124.3 0.022486 +133 1.321041 +133.9 0.61836 +135.1 1.39412 +136.3 0.073079 +137.2 0.38788 +139.3 0.213615 +148.9 0.157401 +150.2 13.334083 +151.3 1.118669 +152.3 0.106808 +153.3 0.016864 +156.3 0.028107 +163.1 0.157401 +165.4 100 +175 0.123672 +177.3 1.101804 +177.7 0.061836 +178.5 0.022486 +179.5 0.028107 +185.5 0.028107 +188 0.03935 +189.9 0.095565 +191.1 0.095565 +194.3 0.129293 +197.4 0.044972 +202 0.089943 +202.5 0.016864 +203.5 0.067457 +208 0.022486 +212.2 0.067457 +217.2 0.185508 +218.3 0.505931 +219.5 0.050593 +226.6 0.022486 +229.1 0.061836 +229.5 0.033729 +233 0.095565 +233.5 0.241722 +239.5 0.050593 +243.4 0.365394 +245.4 0.123672 +260.6 6.177975 +261.4 1.7033 +291.3 0.03935 +303.6 15.599528 +317.4 0.044972 +423.8 0.011243 +455.6 2.619596 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.90187999997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +43 0.328228 +43.4 0.109409 +55.2 5.47046 +57 0.510576 +58 0.875274 +69.2 0.547046 +69.7 0.656455 +71 100 +72.1 4.04814 +76.9 0.437637 +79.2 1.38585 +80.3 0.656455 +83.2 13.822028 +85.1 81.10868 +91.2 0.401167 +95 0.619985 +101.2 9.40919 +105 0.328228 +105.4 0.145879 +106.4 0.255288 +114.2 8.023341 +120.3 0.182349 +123.1 0.583516 +123.4 0.255288 +128.1 1.458789 +140.3 0.182349 +171.3 45.87892 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -290.4336959999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +112.4 0.01433 +120.9 0.017913 +132.6 0.007165 +150.3 0.053738 +157.1 0.01433 +160.7 0.010748 +163 0.032243 +165.3 1.999069 +180.8 0.010748 +227.1 0.017913 +239.4 0.326013 +253.1 0.010748 +260.3 0.136137 +273.8 0.01433 +274.7 0.010748 +295 0.010748 +303.7 0.823989 +455.6 100 +456.3 0.057321 + +# SampleName = Isopropanolamine +# InChI = InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1 +# InChIKey = HXKKHQJGJAFBHI-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100100000010001000011000001100000000100111011110110010000000000000000000000000000 +22.5 1.333333 +31.1 9.333333 +31.8 7.555556 +39.1 48 +41.2 35.555556 +42.2 86.222222 +43.2 100 +43.7 3.111111 +52.3 8 +56.6 7.111111 +58.3 4 +58.5 1.333333 + +# SampleName = Isopropanolamine +# InChI = InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1 +# InChIKey = HXKKHQJGJAFBHI-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -75.68990800000108 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100100000010001000011000001100000000100111011110110010000000000000000000000000000 +30.3 3.429603 +31.1 2.34657 +39 20.216606 +41.1 83.393502 +42.2 19.855596 +43.1 100 +44.1 2.707581 +56.1 2.34657 +58.1 47.472924 +59 7.581227 +70.7 0.361011 +75.6 0.902527 +129.4 1.444043 + +# SampleName = Imidazole-4-acetate +# InChI = InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) +# InChIKey = PRJKNHOMHKJCEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010100010000000000001100000010000001100000001111001000011000010100101000101100111101011011000000000000000000000000000 +57.3 0.061268 +71 0.29613 +81 10.320297 +83.3 0.051057 +84.9 0.231458 +99 0.558222 +109.2 4.009667 +110.1 0.704585 +127 100 + +# SampleName = Xanthopterin +# InChI = InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13) +# InChIKey = VURKRJGMSKJIQX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.60039999998389 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000000000000001111110000000000010010111010001100010000001011110001100010100010100110100101100101111010111000000000000000000000000000 +42.9 57.142857 +44.9 100 +65.3 23.809524 +104.5 9.52381 +106.8 14.285714 + +# SampleName = Xanthopterin +# InChI = InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13) +# InChIKey = VURKRJGMSKJIQX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.60039999998389 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000000000000001111110000000000010010111010001100010000001011110001100010100010100110100101100101111010111000000000000000000000000000 +41.3 24.074074 +43 66.666667 +44.9 100 +53.1 24.074074 +54.9 24.074074 +57.1 35.185185 +65 5.555556 +67.3 9.259259 +68.7 9.259259 +76.9 12.962963 +80 44.444444 +80.8 83.333333 +85 51.851852 +92.1 9.259259 +99.1 94.444444 +102.7 7.407407 +106.8 14.814815 +108.1 53.703704 +110.2 9.259259 +135.1 46.296296 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.84767599996394 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +70.2 2.972973 +91.1 100 +105.1 5.135135 +110.9 0.405405 +116.2 11.486486 +119.9 10.945946 +171 0.675676 +176.9 0.540541 +199.2 1.486486 +248.4 0.675676 +263 11.351351 +307.5 1.486486 + +# SampleName = Gramine +# InChI = InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 +# InChIKey = OCDGBSUVYYVKQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000010010110001101001000110001000000100100000110010000000000011000101000111101011010111101000000000000000000000000000 +46 3.600129 +56 0.192864 +69.9 0.8036 +77 16.650595 +84 0.450016 +85.9 0.225008 +92 0.064288 +95 1.157184 +101.2 0.16072 +101.9 1.510768 +102.9 35.87271 +105.2 0.192864 +105.7 0.096432 +128 5.753777 +129.5 1.76792 +130.1 100 +146.1 0.675024 + +# SampleName = b-Imidazolelactate +# InChI = InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m1/s1 +# InChIKey = ACZFBYCNAVEFLC-RXMQYKEDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.76811599999132 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000001001010100010000001000001100000010000001100000001111001000011000010100101010101110111101011011000000000000000000000000000 +63.3 1.487515 +64 0.088543 +76.8 0.265628 +81 0.726049 +82.8 0.053126 +92.8 0.070834 +97 0.336462 +99.1 0.159377 +106.9 1.239596 +111.3 4.728174 +112.6 0.053126 +116.2 0.230211 +121.3 3.82504 +122.1 0.513547 +124.9 0.495838 +139.2 1.151054 +140 3.205242 +157.1 100 + +# SampleName = Isonicotinamide +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) +# InChIKey = VFQXVTODMYMSMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000001000000010000010000000000010000001000110000000000000010000101000101100101010011111000000000000000000000000000 +43.9 0.458926 +51 1.996329 +53.1 19.963286 +66 0.252409 +68.1 1.124369 +68.3 0.413034 +77.9 28.269849 +79.2 15.02983 +80 100 +87.9 0.068839 +92.1 0.458926 +92.9 0.206517 +95 9.843965 +96.2 4.703993 +105 0.504819 +123.3 1.996329 + +# SampleName = Isonicotinamide +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) +# InChIKey = VFQXVTODMYMSMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000001000000010000010000000000010000001000110000000000000010000101000101100101010011111000000000000000000000000000 +41.1 0.080449 +49.9 0.010314 +50.9 0.049507 +55.2 0.707537 +59 0.136144 +62.8 0.043319 +69.2 0.01444 +71 0.012377 +73.2 0.148521 +74 0.261975 +76.9 0.030942 +78.1 0.008251 +79 0.01444 +80 0.150584 +87 0.039193 +88.2 0.049507 +88.9 0.016502 +91 0.115516 +92.2 0.078386 +95.1 0.165023 +95.8 0.028879 +105 0.994265 +106 0.330047 +121.2 0.010314 +122.3 0.039193 +123.1 100 +140.9 0.010314 + +# SampleName = Galactosamine +# InChI = InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +41.1 5.007825 +42.2 2.503912 +43.1 4.225352 +44 59.937402 +44.9 41.001565 +45.9 2.503912 +53.1 2.503912 +55.4 7.511737 +56 6.416275 +57.1 20.970266 +58 1.877934 +59.3 3.286385 +60.1 9.859155 +61.1 8.450704 +68.2 9.70266 +69.1 20.813772 +70.2 14.397496 +70.9 1.251956 +71.9 100 +72.9 4.225352 +77.8 1.564945 +78.8 1.408451 +80.1 15.492958 +81.2 4.225352 +84.3 6.729264 +85.2 2.190923 +91 3.286385 +96.3 35.211268 +97 3.599374 +97.8 4.381847 +98.4 0.782473 +101.1 0.938967 +102.5 0.938967 +105.4 0.782473 +107.1 2.034429 +108.8 0.782473 +115.1 1.095462 +116.2 2.973396 +117.4 1.251956 +125.8 1.251956 +127.9 4.068858 +130 6.103286 + +# SampleName = Ismelin +# InChI = InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) +# InChIKey = ACGDKVXYNVEAGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -191.7227039999716 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100101110001100000000110010100001100000110110000011010000011000100001101101011010010001000000000000000000000000000 +41.3 3.759398 +43 4.761905 +43.9 24.310777 +55.3 100 +56.2 13.784461 +57.1 1.503759 +58.1 17.54386 +69.1 15.288221 +70.1 3.007519 +72.2 60.150376 +76.3 0.501253 +77.7 1.754386 +79 3.508772 +80.2 7.26817 +83 1.503759 +86.1 85.714286 +98 1.754386 +98.8 4.511278 +140.4 3.508772 +144 1.503759 +171.2 2.255639 +182.8 1.503759 +199 0.75188 + +# SampleName = Kanamycin +# InChI = InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 +# InChIKey = SBUJHOSQTJFQJX-NOAMYHISSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -245.33397199996898 +# MSLevel = MS2 +# IonizedPrecursorMass = 485 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011100010110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +124.5 2.684564 +134.1 24.832215 +143.3 4.697987 +145.1 2.013423 +159 13.422819 +162.1 8.053691 +163.3 100 +176.2 89.261745 +205.4 22.818792 +238.9 6.040268 +324.4 1.342282 + +# SampleName = ISOPENTYLAMINE +# InChI = InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3 +# InChIKey = BMFVGAAISNGQNM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599999615 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000000000000000100010000001100110100010000000000000001000000001110101011010110000000000000000000000000000000 +26.9 2.846535 +39 14.727723 +41.2 100 +42.6 1.113861 +43.2 40.346535 +44.7 0.49505 +53.3 1.237624 +55.3 3.094059 + +# SampleName = Kynurenine +# InChI = InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 +# InChIKey = YGPSJZOEDVAXAB-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001100000000011001000011101100100101010101110111111011111000000000000000000000000000 +42.7 0.849858 +58.4 4.532578 +69.2 5.949008 +71.2 3.116147 +72.2 26.628895 +74 38.810198 +80.2 1.416431 +84.1 3.68272 +85.3 9.915014 +88.2 2.266289 +91.2 7.648725 +91.9 1.983003 +94.2 100 +98.9 35.977337 +100.1 22.096317 +102.9 1.416431 +103.2 4.249292 +104 12.181303 +108.3 1.699717 +112.1 13.597734 +115.1 4.532578 +116.9 5.09915 +118.1 84.419263 +120.1 56.657224 +127.3 1.699717 +128.1 3.68272 +129.3 7.648725 +131.9 20.679887 +135 2.266289 +136.3 26.345609 +146.2 90.934844 +150.2 7.082153 +162.9 0.566572 +174.3 23.512748 + +# SampleName = Lysinamide +# InChI = InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m0/s1 +# InChIKey = HKXLAGBDJVHRQG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.78809999997998 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001100101000001110010000100010000011100001110010001001010000001100100001100101011110010010000000000000000000000000000 +44.6 0.152053 +54.9 2.838317 +56.2 3.852002 +67 1.976685 +69.4 2.63558 +70.3 0.35479 +72 0.35479 +76.9 1.267106 +82.1 0.456158 +82.9 1.520527 +84.1 100 +86.3 0.810948 +87.2 1.115053 +91.1 0.608211 +93.2 0.304105 +95.5 0.253421 +111.3 0.456158 +112.3 0.963001 +114.3 0.608211 + +# SampleName = Lysinamide +# InChI = InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m0/s1 +# InChIKey = HKXLAGBDJVHRQG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.78809999997998 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001100101000001110010000100010000011100001110010001001010000001100100001100101011110010010000000000000000000000000000 +40.7 12.380952 +42.8 3.809524 +55.2 13.333333 +56 100 +67.2 13.333333 +68 7.619048 +69 11.428571 +84.1 71.428571 + +# SampleName = a-Lipoamide +# InChI = InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) +# InChIKey = FCCDDURTIIUXBY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.7820999999833 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000010000000000000000000001000000100000000000000000000000100000000001001010000101110001000000010000011100001111000101011011000011100000001001101011100010011000000000000000000000000000 +43.5 11.926606 +44.7 8.256881 +46.2 15.59633 +55 10.091743 +57.1 30.275229 +60.1 5.504587 +61.4 2.752294 +69 18.348624 +71.3 10.091743 +71.8 11.009174 +73.1 18.348624 +74.1 14.678899 +78.9 10.091743 +81 15.59633 +82.8 6.422018 +83.2 16.513761 +84.7 6.422018 +85.4 7.33945 +87.2 7.33945 +88.1 22.018349 +89.7 6.422018 +90.9 9.174312 +93.2 22.018349 +95.1 22.93578 +97.3 12.844037 +98.3 10.091743 +98.7 9.174312 +101 100 +105.2 33.944954 +106.7 9.174312 +109.1 7.33945 +116.2 11.926606 +118.2 14.678899 +121.3 5.504587 +123.5 4.587156 +127.2 35.779817 +128.3 9.174312 +130 2.752294 +135.1 5.504587 +137.6 3.669725 +138.3 4.587156 +142.9 11.926606 +146.1 4.587156 +155.9 6.422018 +160.9 20.183486 +170.9 12.844037 +189.2 22.018349 + +# SampleName = Lumazine +# InChI = InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) +# InChIKey = UYEUUXMDVNYCAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -40.70136799998636 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000010000000000010000000000010110000000010010010110010001100010010001001100011100010000010100111100001000001101011111000000000000000000000000000 +23.3 17.647059 +56.1 29.411765 +69.8 17.647059 +73.1 47.058824 +88.1 100 +91.8 47.058824 +101.9 41.176471 +104.9 29.411765 + +# SampleName = Loperamide +# InChI = InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +# InChIKey = RDOIQAHITMMDAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.33197600000221 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011000000000111001011000110100110011011100001100110011111001010011100111101111011111111111111000000000000000000000000000 +149.4 0.012205 +168.3 0.02441 +183.1 0.02441 +210 0.244101 +221.1 0.036615 +224.4 0.130187 +238.2 0.093572 +266.5 100 +282.2 0.016273 +432.7 0.170871 +477.5 6.708706 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +43.8 2.857143 +56.2 18.285714 +60.1 3.428571 +61.2 4.857143 +61.9 12 +74 100 +84.1 3.142857 +85 11.142857 +88.1 17.142857 +101.8 9.142857 +102.9 8.857143 +120.3 14 + +# SampleName = Loperamide +# InChI = InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +# InChIKey = RDOIQAHITMMDAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.33197600000221 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000011000000000111001011000110100110011011100001100110011111001010011100111101111011111111111111000000000000000000000000000 +58.2 0.166325 +72.1 2.175026 +90.9 0.063971 +105.1 0.08956 +115.1 0.396622 +134.3 0.051177 +147 0.076766 +160.4 0.204708 +166.4 0.038383 +167 0.166325 +177.3 0.038383 +178 0.217503 +193.6 0.703685 +206.4 0.204708 +210.1 17.464176 +221.2 0.08956 +222.6 0.076766 +223.5 0.255885 +236.2 0.166325 +238.3 4.055783 +266.6 100 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +44.2 32.098765 +56.2 100 +62.3 9.876543 +74.1 62.962963 +88.4 14.814815 +101.5 6.17284 + +# SampleName = b-Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = GLUJNGJDHCTUJY-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000010000000001000000000000100000010000001100010000011001000011000000100000000110100111111110010000000000000000000000000000 +40.7 0.216357 +42.8 0.129814 +45 0.173085 +55 4.716573 +57.3 0.259628 +59.2 3.158806 +67.7 0.302899 +69.1 34.400692 +70.7 0.735612 +72.2 100 +73.1 10.644743 +79.2 0.302899 +83 0.432713 +84.8 0.64907 +86.2 3.115534 +97.1 17.092168 +100 3.375162 +113.9 0.865426 +115.1 11.856339 +131.9 4.63003 + +# SampleName = ISOPENTYLAMINE +# InChI = InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3 +# InChIKey = BMFVGAAISNGQNM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599999615 +# MSLevel = MS2 +# IonizedPrecursorMass = 88 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000000000000000100010000001100110100010000000000000001000000001110101011010110000000000000000000000000000000 +27 10.169492 +39.1 55.932203 +41.2 100 +42.8 9.039548 + +# SampleName = Mannitol 1-phosphate +# InChI = InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1 +# InChIKey = GACTWZZMVMUKNG-KVTDHHQDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.644690000022365 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +81.8 71.428571 +168.8 100 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 132 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +39.2 4.835165 +40.9 18.021978 +43.9 1.098901 +58.1 10.989011 +68 100 +86 5.714286 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +41.3 3.367003 +43.1 44.444444 +54.9 4.040404 +57.3 2.356902 +64.6 2.693603 +66.9 8.754209 +71.8 2.356902 +82 1.683502 +84.2 4.040404 +91.3 2.020202 +91.8 15.488215 +94.2 8.080808 +105.1 3.703704 +109 5.723906 +114.5 1.346801 +119.1 100 +136.3 35.016835 +136.9 6.397306 +144.9 1.346801 + +# SampleName = Lumazine +# InChI = InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) +# InChIKey = UYEUUXMDVNYCAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -40.70136799998636 +# MSLevel = MS2 +# IonizedPrecursorMass = 165 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000010000000000010000000000010110000000010010010110010001100010010001001100011100010000010100111100001000001101011111000000000000000000000000000 +62.8 1.323706 +72.3 0.240674 +76.3 0.240674 +80.1 0.722022 +83 4.211793 +88.1 6.016847 +102.3 0.361011 +104.9 100 +112.3 2.045728 +114.9 1.925391 +116.2 2.406739 +129.9 3.489771 +133 0.962696 +148 3.730445 +165.3 0.842359 + +# SampleName = Ismelin +# InChI = InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) +# InChIKey = ACGDKVXYNVEAGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -191.7227039999716 +# MSLevel = MS2 +# IonizedPrecursorMass = 199 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100101110001100000000110010100001100000110110000011010000011000100001101101011010010001000000000000000000000000000 +40.8 0.550747 +44.2 10.149489 +55.2 30.291109 +56 4.40598 +56.9 1.416208 +58.1 9.756098 +58.8 0.314713 +61.4 0.393391 +67 1.494886 +69.2 9.677419 +69.7 1.33753 +71.4 0.393391 +72.1 56.726987 +74.2 1.022817 +78.3 1.101495 +79.9 3.06845 +80.3 1.180173 +82.9 1.966955 +84.2 0.86546 +86.2 100 +95.1 2.045633 +95.7 2.045633 +97 1.809599 +98.2 4.248623 +98.8 8.654603 +102.9 0.708104 +112.4 0.550747 +114.5 0.550747 +117.1 0.629426 +123.1 3.06845 +126 1.022817 +140.2 42.171518 +144.5 1.022817 +154.5 0.472069 +157.1 0.472069 +170.9 2.753737 +199.3 4.248623 + +# SampleName = b-Imidazolelactate +# InChI = InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m1/s1 +# InChIKey = ACZFBYCNAVEFLC-RXMQYKEDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.76811599999132 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000001001010100010000001000001100000010000001100000001111001000011000010100101010101110111101011011000000000000000000000000000 +55.3 0.672043 +63 4.032258 +69.2 2.553763 +69.7 1.612903 +79.1 1.478495 +81.3 3.494624 +82.1 59.408602 +83.3 78.360215 +83.9 1.612903 +84.9 0.537634 +93.8 0.403226 +95.1 2.284946 +97.4 0.537634 +111 100 +122.1 1.209677 +157 2.284946 + +# SampleName = Z-Gly-Pro +# InChI = InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20) +# InChIKey = ZTUKZKYDJMGJDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.84767599996394 +# MSLevel = MS2 +# IonizedPrecursorMass = 307 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001001100010100001110011000100000100111100001110111001011011000111110101011101001111111011111000000000000000000000000000 +90.9 1.932367 +104.9 0.241546 +108.7 0.362319 +116.2 1.570048 +152.2 1.570048 +153 2.294686 +154.8 0.241546 +177.4 15.700483 +178.4 7.729469 +187 13.647343 +187.9 2.415459 +199.3 2.536232 +217.2 2.898551 +234.2 0.362319 +249.1 0.724638 +257.2 0.724638 +263.2 57.729469 +289.4 1.932367 +290.2 4.227053 +307.6 100 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +41.1 0.029558 +42.2 0.046449 +43.1 0.249134 +45.2 0.211131 +51.7 0.029558 +55.1 5.130479 +57.1 5.122034 +59 0.840301 +67.3 0.764294 +68 0.700954 +69.1 8.774597 +71 0.342032 +73.1 0.679841 +77.2 0.152014 +79.2 0.130901 +80.9 0.101343 +83.1 0.540495 +84 0.050671 +85.2 0.054894 +91 0.054894 +91.4 0.042226 +94.1 7.191116 +95 27.510345 +99.9 0.071784 +101.1 0.160459 +105.1 0.059117 +107.3 0.067562 +110.5 0.025336 +112.2 100 +113.1 0.063339 +114.3 0.021113 +121 0.025336 +135.3 0.09712 +152.4 0.054894 +163.4 0.067562 +165 0.050671 +169 0.012668 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +40.3 0.005386 +43.2 0.071818 +44.8 0.041296 +55.1 1.804438 +57.2 1.217323 +59 0.310615 +60.5 0.005386 +66.9 0.017955 +68.1 0.014364 +69.1 0.847458 +71 0.037705 +73.2 0.648161 +80.9 0.082591 +83.1 1.025208 +84.1 0.025136 +89.2 0.057455 +90.8 0.032318 +93 0.071818 +94 0.775639 +95.1 2.829647 +97.1 0.016159 +99.9 0.044887 +101 0.847458 +105.1 0.035909 +107.2 0.079 +109.1 0.037705 +109.5 0.005386 +112.1 100 +114 0.010773 +119.2 0.016159 +121.3 0.070023 +123 0.003591 +133.3 0.014364 +135.1 0.043091 +136.9 0.014364 +148.9 0.008977 +163.2 0.208273 +165.2 0.012568 +167.2 0.014364 +177.1 0.016159 +195.1 0.066432 + +# SampleName = Xanthopterin +# InChI = InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13) +# InChIKey = VURKRJGMSKJIQX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.60039999998389 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000000000000001111110000000000010010111010001100010000001011110001100010100010100110100101100101111010111000000000000000000000000000 +45 38.172043 +46.3 6.989247 +54.8 9.677419 +57.1 25.806452 +59.2 8.602151 +70.7 4.301075 +80.9 36.021505 +84.9 100 +86.6 1.612903 +89.1 19.892473 +91.2 3.225806 +95.9 1.075269 +99.2 93.548387 +100.7 1.612903 +102.8 75.806452 +106.9 5.913978 +107.8 9.677419 +109.4 18.27957 +110.3 3.763441 +120.3 7.526882 +127.2 30.645161 +130 1.612903 +135.3 31.72043 +162.2 1.612903 +162.9 18.817204 +179.9 12.365591 +180.5 2.688172 + +# SampleName = Eflornithine +# InChI = InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) +# InChIKey = VLCYCQAOQCDTCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.96006399998669 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000001000000000000000101000001100010000100010010001100000100011001000010010001100100001100101111111010010000000000000000000000000000 +63 0.391928 +73.3 0.083389 +76.8 0.091728 +78.6 0.066711 +80 0.141761 +81 0.058372 +82.9 0.066711 +90.6 0.025017 +99 0.050033 +100 0.158439 +101.8 0.07505 +104.9 2.476651 +108.8 0.033356 +114.9 0.033356 +120.1 100 +121.2 0.091728 +122.1 0.383589 +122.9 0.275183 +132.9 0.058372 +137.3 0.07505 +145.9 0.033356 +147.2 0.200133 +165.4 4.327885 +166.3 80.94563 +183.3 4.302869 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.90187999997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +55.3 7.832512 +57.1 0.394089 +58.1 1.527094 +69.1 1.625616 +70 2.512315 +71.1 100 +72.1 3.103448 +77.1 0.246305 +79.1 1.280788 +79.8 0.788177 +83 13.103448 +85 62.807882 +96 0.837438 +101.1 4.53202 +106.1 0.541872 +114 2.315271 +171.3 2.758621 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -290.4336959999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +165.4 0.078976 +189.1 0.029334 +227.2 0.009026 +229.3 0.031591 +239.3 0.130875 +303.4 0.027078 +344.1 0.015795 +395.2 0.011282 +455.7 100 + +# SampleName = a-Methylserine +# InChI = InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) +# InChIKey = CDUUKBXTEOFITR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000011001000010000001100000010100101111111110010000000000000000000000000000 +50.1 0.083904 +55.4 0.111872 +57.2 0.097888 +67.3 0.027968 +68.9 0.195777 +70.2 0.475458 +70.4 0.027968 +73.8 22.71011 +76.6 0.055936 +83.9 0.783107 +85.3 0.922948 +88.2 2.167529 +102 11.634736 +102.9 3.132429 +120.2 100 + +# SampleName = Mannitol 1-phosphate +# InChI = InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1 +# InChIKey = GACTWZZMVMUKNG-KVTDHHQDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.644690000022365 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +45.8 2.439024 +58.5 1.626016 +62.2 8.130081 +68.8 1.626016 +77 10.569106 +83.2 100 +87.3 6.504065 +95.4 3.252033 +100.2 2.439024 +105 8.130081 +111.6 1.626016 +116.9 2.439024 +120.9 5.691057 +123.9 5.691057 +124.2 8.943089 +135.9 4.065041 +157.3 8.943089 +163.2 7.317073 +172.7 1.626016 +180.8 5.691057 +186.1 4.065041 +192.1 1.626016 +194.8 16.260163 +198.9 6.504065 +203.4 48.780488 +204.1 3.252033 +225 14.634146 +227.1 12.195122 +231.4 26.01626 +245 5.691057 +263.2 7.317073 + +# SampleName = 4,4'-Methylene bis(o-chloroaniline) +# InChI = InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 +# InChIKey = IBOFVQJTBBUKMU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.029743999975835 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000100000000010010000010111000000101100101100011010011101000000000000000000000000000 +74.2 0.003831 +77.1 0.377453 +78.1 0.01022 +81.2 0.023369 +88.1 0.067236 +90.2 0.004997 +92.1 0.076102 +93.1 0.183624 +95.1 0.06123 +96.1 0.057587 +99 0.518689 +100.1 0.051961 +101 0.006908 +103.3 0.050674 +104.1 5.070634 +105.1 0.323731 +106.1 0.265722 +111 0.004359 +113.1 0.295706 +114.1 0.209551 +115.1 0.055705 +117 0.044169 +119 0.007018 +123.1 0.063923 +127.1 0.027502 +128 1.062931 +130 0.004479 +131.9 0.043661 +133.1 0.010931 +137 0.013667 +140 0.00048 +140 50.316221 +141 0.183902 +142.1 0.069554 +143 0.141859 +144.1 0.012236 +145 0.016619 +146.8 0.05126 +149 0.141543 +150 0.221346 +151 0.128884 +152 0.154442 +153 0.124707 +154 0.128365 +155 0.295202 +157.3 0.012841 +158.1 0.003533 +159.1 0.032471 +161.6 0.016211 +162.9 0.00746 +164 0.043435 +164.9 0.067509 +166 0.027646 +167 0.256932 +168.1 2.659018 +169.1 0.421047 +171.1 0.033632 +173.4 0.006092 +175 0.044097 +176.1 0.005156 +176.9 0.003903 +178.1 0.658042 +179.1 0.500706 +180.1 0.869235 +182.1 0.013158 +183.1 0.026777 +185.1 0.075795 +187.1 0.108083 +188 0.033138 +189.8 0.329592 +192.1 0.07086 +193 0.03741 +194.1 0.109917 +195.1 6.397836 +196.1 4.254574 +197.1 0.180772 +203.1 0.012669 +203.9 0.056636 +205.1 0.020791 +206.1 0.023378 +209 0.012457 +210.1 0.923342 +211.1 0.818009 +213.1 0.048634 +214 1.970239 +215 0.127962 +216 0.195006 +218 0.024127 +219 0.004642 +220.1 0.007556 +222 0.002707 +223.1 0.10047 +224 0.006178 +225.2 0.03934 +229 0.164004 +230.1 0.076395 +231.1 0.00048 +231.1 100 +232.1 0.435928 +233 0.039638 +234.1 0.349601 +235.3 0.080082 +238.1 0.306612 +239.1 0.109994 +241.1 0.005468 +244 0.007532 +248.1 0.072838 +249.2 0.245689 +250.1 0.151753 +252.2 0.010844 +255.9 0.014882 +260.6 0.00842 +266.2 0.213075 +267 1.861699 +267.9 0.015976 +268.9 0.007978 +279.1 0.066084 +280.1 0.005391 +290.6 0.060121 +300.1 0.017911 + +# SampleName = Tioconazole +# InChI = InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 +# InChIKey = QXHHHPZILQDDPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 11.306923999995888 +# MSLevel = MS2 +# IonizedPrecursorMass = 387 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000010000000001010101010101100000011000100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +113 0.038329 +126.9 0.004781 +131 100 +132 0.110226 +134 0.065158 +136.9 0.005256 +142.9 0.019303 +147.4 0.004124 +148.1 0.003409 +159 0.749172 +170.9 0.005416 +174.1 0.008716 +175.9 0.012278 +183.9 0.005314 +187 0.049938 +198.1 0.010264 +199 8.890902 +203 0.07601 +205.1 0.007387 +209.1 0.009473 +211 0.025535 +218 0.448973 +219.1 0.015587 +222.1 0.005126 +230.1 0.017157 +239.1 0.046797 +242.9 0.002645 +244 0.026302 +251 0.029485 +253 0.126636 +254 0.096427 +255 0.334657 +259.1 0.006584 +282.9 0.005274 +289 0.580032 +297.2 0.022178 +319 0.023124 +327.3 0.013698 +333.6 0.021424 +368 0.016988 +382.1 0.004949 +385.4 0.027598 +387 0.727703 +390.9 0.012867 +395.1 0.00626 +406.6 0.013234 +407.9 0.01449 +409.1 0.017643 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -290.4336959999796 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +125.2 0.043093 +128.1 0.06142 +129.1 0.012568 +131.1 0.904064 +132 0.032026 +133.1 3.771494 +134.1 0.944481 +135.1 7.815654 +136.1 0.169722 +137.1 0.335866 +139.1 0.086316 +144.1 0.064439 +146.1 0.06062 +147.1 0.009948 +148.1 0.055155 +149 1.494854 +150.1 27.979901 +151.1 1.482959 +151.9 0.082554 +153 0.070431 +153.9 0.066916 +156 0.024185 +157 0.025554 +158 0.021386 +159.1 0.158885 +160 0.006023 +162.1 0.042685 +163 0.362315 +164.1 0.012452 +165.1 100 +165.9 0.16721 +169.1 0.088763 +170.1 0.097594 +171.1 0.092207 +172.1 0.186185 +173.1 0.047603 +174.1 0.037026 +175.1 0.179811 +176.1 0.363476 +177.1 1.822499 +178 0.024297 +179 0.128888 +181.1 0.144013 +182 0.247453 +183.1 0.01829 +184 0.045819 +185.1 0.119206 +186.1 0.228634 +187.1 0.163339 +188.2 0.164877 +189.2 0.090654 +190 0.159505 +191.1 0.112813 +192.1 0.06853 +195.2 0.098961 +196.1 0.0899 +197 0.34247 +198.1 0.096015 +199.1 0.165421 +201 0.306241 +202.1 0.27977 +203.1 0.351027 +204.3 0.113981 +205.1 0.033013 +205.9 0.01151 +210.3 0.036139 +211.1 0.245673 +212.1 0.535994 +213.1 0.208652 +214.1 0.064952 +215.1 0.152077 +216.1 0.077064 +217.1 0.594325 +218.2 0.771696 +219 0.10123 +220.2 0.019738 +228.1 0.081818 +229.2 0.115985 +230.1 0.114325 +231.2 0.129134 +232.1 0.044382 +233.2 1.037695 +234.1 0.136278 +237.1 0.076409 +243.2 1.750249 +244.3 0.019568 +245.2 0.401646 +247.2 0.098626 +258.1 0.04268 +260.2 15.004606 +261.2 0.625572 +264.3 0.416619 +266.1 0.030779 +274.2 0.006872 +283 0.006879 +289.2 0.010745 +291.3 0.220769 +302.5 0.060148 +303.3 70.617689 +304 0.024443 +317 0.051773 +386.2 1.073083 +390.7 0.013686 +391.4 0.042698 +392.2 0.047189 +397.2 0.010653 +413.2 0.080979 +428.3 0.061326 +455.2 0.649507 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 +# InChIKey = CMWTZPSULFXXJA-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.57030799996392 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +81 0.009877 +85.1 0.027303 +89.2 0.006703 +93 0.003767 +95.1 0.003779 +96.1 0.040306 +97.1 0.004669 +101.2 0.003447 +104.9 0.015092 +113.1 0.002475 +114.1 0.008001 +115.1 0.051394 +121.1 0.002901 +127.1 0.022123 +134.2 0.024298 +136.1 0.002689 +139 0.020515 +147 0.008982 +148.1 0.015954 +149.1 0.003918 +149.9 0.013835 +153.1 0.01457 +154.1 0.037891 +154.9 0.019111 +156.5 0.021169 +158 0.06562 +161.1 0.010164 +162.9 0.009126 +169.2 0.002223 +170.1 0.186162 +171.1 0.084415 +173.2 0.016656 +174.9 0.002734 +184.2 0.038948 +185 100 +185 0.000235 +186 0.766823 +187.1 0.018843 +188.4 0.033935 +189.2 0.007391 +191.2 0.004295 +194.8 0.011113 +199.1 0.016964 +203.1 0.004273 +205.5 0.001924 +212.6 0.25412 +214.1 0.27928 +216 0.015012 +217.1 0.534774 +217.8 0.02609 +218.6 0.011671 +219.3 0.003807 +230 0.016401 +231.1 0.094825 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -145.16643599995405 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +81.1 0.99744 +83 0.037211 +91.1 0.037927 +92.2 0.075279 +95 0.003545 +96 0.048753 +97.1 0.023224 +106.1 0.266219 +107.1 0.083459 +109.1 0.206209 +110.1 2.431685 +111.1 0.557782 +115 0.029287 +120.1 0.096814 +121 0.003509 +122 0.033073 +123.1 100 +124.1 0.390465 +125 0.082182 +135.1 0.010438 +136.1 0.036328 +137.1 0.198715 +138.1 0.151564 +142.1 0.023198 +147.1 0.024163 +148.1 0.33854 +151.1 0.023446 +157 0.037808 +161.2 0.076564 +166 0.06478 +170 0.016919 +173.1 0.013345 +174 0.13443 +175.1 0.066517 +178.1 0.034527 +179 0.101717 +181.1 9.169678 +181.9 0.016972 +183 0.028202 +185 0.049189 +186.1 0.075809 +187.1 0.683214 +188 0.029621 +197.1 0.006765 +198.1 0.175302 +198.9 0.036072 +200.1 0.151776 +201.1 1.576477 +202.1 1.125311 +209.6 0.004786 +211.1 0.022489 +211.9 0.003986 +213.1 0.44404 +215.1 0.381632 +216 0.035324 +217.1 0.20609 +218 0.022791 +219.1 0.02012 +221.2 0.00971 +227.1 0.11789 +228.1 0.103467 +229.1 2.810467 +230.1 80.3162 +231.1 0.381658 +232.1 0.634278 +233.1 0.120971 +235.1 0.030275 +239 0.135998 +240.2 0.14645 +241.1 0.194168 +243.1 0.178261 +244.1 0.750564 +245.1 1.887243 +246.1 0.551253 +247.1 2.448362 +248.1 0.031559 +251.5 0.030453 +257.2 1.342118 +258.1 15.485169 +259.1 1.605217 +260.2 1.606109 +261.1 26.746844 +262.6 0.050669 +273.2 0.018756 +274.2 0.073613 +275.2 11.813734 +276.2 9.723257 +276.9 0.036963 +277.8 0.075002 +278.7 0.01472 +280 0.006016 +283.6 0.009741 +285.9 0.00566 +291.2 4.717562 +292.7 0.009927 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.344224000009035 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +59.2 0.46012 +67.1 0.264416 +68 0.084049 +71.2 0.176073 +72.2 0.084662 +74.2 0.257054 +89.1 0.303066 +90 0.237422 +95.2 0.418402 +97 0.387114 +98 0.176073 +102.1 1.269317 +107 0.049693 +109 0.345397 +110.1 0.468095 +112.2 1.452752 +115.2 0.682204 +117.2 0.080368 +118.2 0.479138 +119.1 0.222085 +121.1 0.42147 +125.1 0.417789 +126.2 0.06503 +129.1 1.951522 +131.1 2.008577 +132.1 0.099999 +133.1 0.915945 +142 0.195704 +143.1 0.904902 +143.9 2.016552 +145.1 0.544168 +146.2 1.019626 +147.1 0.594475 +151 0.130674 +153.1 0.16503 +155.2 0.203066 +156 0.310428 +157.1 0.33374 +158 2.511028 +159 1.134962 +160.2 0.743554 +161.1 5.252729 +162.1 0.053987 +163.1 0.341716 +169 0.62515 +170.1 1.453365 +173.1 0.046012 +174.1 0.896927 +175 100 +175 0.061349 +176.1 8.971724 +177 2.082196 +179 0.598156 +184.2 0.770547 +185.1 2.898755 +187.2 1.671769 +202.1 0.425764 +203.1 92.355262 +204 14.066785 +220 0.042331 +240.2 0.195704 + +# SampleName = Milrinone +# InChI = InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) +# InChIKey = PZRHRDRVRGEVNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.83790799998292 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 147 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010010000000000000010000000000010000110000000000010110001001100011100000000010100111100001000001100111111000000000000000000000000000 +63.1 0.082097 +71.2 0.357397 +74.2 1.289475 +75.1 0.111105 +77.1 0.065131 +80.1 0.516392 +81.1 0.136829 +83.3 0.117946 +84.3 0.119862 +85.2 0.150512 +86.1 0.121504 +88.2 2.29161 +90.1 0.295824 +91 0.056373 +93.2 0.037491 +95.1 0.19676 +97.1 0.237809 +98 0.082097 +99 0.090581 +100.1 0.273658 +102.2 0.158995 +103 0.128345 +104.1 0.135187 +105.1 0.65842 +106.1 0.09578 +107.1 0.213727 +107.9 0.439494 +108.9 0.121504 +110.3 0.056373 +111.1 0.36588 +113.1 1.840074 +114.1 5.448799 +115 0.22741 +116.1 1.455585 +117.1 1.516885 +118.2 0.573039 +119.1 0.306223 +120.1 0.195118 +121.1 0.263259 +124 0.258059 +125.1 0.793607 +127.2 0.018882 +129 0.29254 +130 2.80116 +131.1 4.968256 +132.1 12.580592 +133.1 2.16518 +134.1 0.417328 +135 0.420612 +136 0.102622 +137 0.843139 +138 0.820973 +139 0.058015 +140.1 3.803568 +141 1.233102 +142.1 1.588857 +143.1 3.700947 +144.1 0.719993 +145 0.754201 +147.1 0.022166 +148.1 0.12643 +149 3.562476 +150 0.574681 +151.1 0.461661 +152.1 0.345356 +153.1 0.183077 +154.9 0.068414 +156.2 0.22221 +157 8.038148 +158 2.669805 +159.1 1.332166 +160.3 0.085655 +161.2 0.119588 +162.1 0.109463 +163.2 0.406929 +164.1 0.297466 +165.1 0.066772 +166 0.627771 +167.1 15.642001 +168.1 2.042034 +169 3.165672 +171 2.808002 +172.1 0.841497 +173.2 0.07854 +174.1 0.584807 +175 0.937278 +175.9 0.080455 +177.2 0.66362 +178 0.064857 +178.9 0.167752 +180.1 0.867221 +181.1 0.637896 +182.1 0.518034 +183 1.489793 +184.1 100 +184.1 0.027366 +185.1 16.772207 +186.1 1.427946 +187.1 6.473099 +188.2 0.272016 +189 0.283783 +190.2 0.158995 +192.1 0.4841 +193.1 5.800996 +194.1 43.503366 +195.1 9.418204 +196.1 0.808932 +197 0.32319 +198.1 0.054732 +199.1 0.465218 +201.1 0.124788 +202.1 0.160637 +203.3 0.29774 +204.1 0.198402 +212.1 4.764654 +213.1 7.149034 +214.1 0.667177 +215 0.249576 +216.2 0.046248 +217 0.061573 +220.1 0.530075 +221.1 0.46686 +222.2 0.037491 +223.1 0.362596 +225.2 1.210935 +226.3 0.128345 +227.1 3.193038 +228 0.24465 +229.1 2.763669 +230 0.213727 +231.2 0.429369 +232.4 0.463576 +234.1 0.925237 +235 0.184719 +236 0.160637 +239.3 0.249576 +241.1 0.152154 +243.6 0.218926 +245.1 0.726835 +246.2 0.039407 +247.2 0.046248 +248.2 0.307865 +252.3 0.083739 +255.2 0.044606 +256.2 0.12643 +257.3 0.146954 +259.4 0.201686 + +# SampleName = Hexazinone +# InChI = InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +# InChIKey = CAWXEEYDBZRFPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.90187999997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000000000100000000000000000000000010000000000011011010000110010001000110000000100011100001111110000111000100110001110101111000111011110111000000000000000000000000000 +71.1 0.245454 +72.2 0.024942 +83.1 0.19802 +85.1 1.087998 +101.1 0.199098 +114.1 0.288202 +128.1 0.077862 +140 0.006712 +147 0.00561 +171.1 100 +172.1 0.184884 +174.1 0.012632 +187.1 0.018008 +196 0.056315 +197.2 0.010456 +205.3 0.112438 +216.2 0.023638 +217.2 0.037393 +235.2 0.015367 +253.2 0.16844 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.94864399999483 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +65.2 0.013156 +67.1 0.15196 +69.2 0.274874 +70.1 0.157557 +71 0.02189 +72.1 6.452066 +73.1 0.201003 +74.1 0.200873 +77.2 0.012541 +79.2 0.009055 +80.2 0.010422 +81.2 0.019772 +83.1 0.066204 +84 0.047765 +85.1 0.422631 +86.2 0.243806 +87.1 0.423547 +90.1 0.000683 +90.1 100 +91 0.006171 +91.7 0.007108 +95.1 0.387278 +96.1 0.16146 +98 2.013527 +98.9 0.007299 +100.1 0.288372 +101.2 0.029292 +103.1 0.518913 +107 0.144497 +108 0.034281 +112.1 0.110374 +113.1 0.294926 +114.1 0.020318 +115.2 0.007689 +116 0.000683 +116 7.272869 +117.2 0.0291 +118.1 0.081895 +119 0.002857 +124.1 2.248626 +124.7 0.052002 +128 0.022676 +130.1 0.075539 +131.1 0.389335 +133.1 0.018234 +134.1 0.008304 +136 0.041798 +138 0.16772 +140.1 0.005467 +140.9 0.003861 +142.1 2.101252 +144 0.004887 +145.1 0.006718 +146.1 0.006458 +147.1 0.009807 +149.3 0.009247 +150.1 0.00518 +154.1 0.171479 +156.1 1.232882 +158.1 0.010217 +159.2 0.107551 +160.1 0.275592 +161.1 0.004579 +162.1 0.020489 +163.1 0.050259 +164.1 0.038258 +166.1 1.715177 +172 0.186186 +173.2 0.296594 +174.1 5.386077 +175.1 0.044177 +176.1 0.031889 +177.1 0.038238 +178 0.029736 +183.4 0.132277 +184.1 26.355363 +184.9 0.021959 +187.1 0.167166 +188.1 0.089433 +190.1 0.018931 +190.9 0.017482 +201.1 0.119306 +202.1 91.007798 +203 0.382555 +204.1 0.028178 +204.9 0.053806 +217.1 0.007654 +219.3 0.046207 +220.2 0.20006 +221.2 0.018097 +229.1 0.009862 +230.2 0.064563 +239 0.016389 +264.2 0.010388 +265.2 0.052747 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -166.63015200003883 +# MSLevel = MS2 +# IonizedPrecursorMass = 384 +# NumPeaks = 144 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +107 0.016361 +108 0.018559 +111 0.016813 +112.1 0.01748 +118.1 0.044462 +120 0.622672 +122 0.048091 +129.9 0.008602 +132.9 0.024405 +136.1 0.017147 +137.1 0.013326 +138.1 6.743938 +138.7 0.007762 +146.1 0.111501 +150.1 0.063387 +158.1 0.004869 +159 0.005378 +160 0.0516 +161.1 0.089956 +163.1 0.53498 +164.1 2.577198 +164.9 0.034997 +168.9 0.019402 +172.8 0.031296 +174 0.019978 +176.1 0.050925 +177.1 0.249939 +178 0.099133 +179.1 0.025738 +180 0.022745 +181.1 0.211854 +183.9 0.014483 +186 0.070798 +187.1 0.020134 +188.2 0.050034 +189.1 0.198101 +190 0.098732 +191.1 0.0439 +201 0.068974 +202.1 0.135181 +203.1 1.490761 +204.1 0.662329 +205.1 0.838678 +206.1 0.342864 +207 0.045417 +212.1 0.005465 +213.1 0.118789 +214.2 0.064755 +215.1 0.146504 +216.1 0.047291 +217.1 0.317462 +218.1 0.047991 +219.1 0.355077 +220.1 0.675852 +221.1 1.726082 +222.1 0.766138 +227 0.031662 +229.1 0.40799 +230 0.298315 +231.1 9.69048 +232.1 6.286485 +233.1 0.38487 +240.1 0.016622 +241.1 0.017045 +242.1 0.033972 +243.1 0.033211 +244 0.025697 +245.1 1.053 +246.2 0.21892 +247.1 100 +248.1 0.369467 +249.2 0.126976 +250.3 0.01915 +251.2 0.043844 +252.5 0.009495 +255 0.046652 +255.9 0.088938 +257.1 0.501955 +258.1 0.526289 +259 0.197979 +260.1 0.025525 +263.1 0.019595 +267.1 0.041314 +270.1 0.012086 +271.1 0.204552 +272.1 0.267691 +273.2 1.525467 +274.1 2.199577 +275.2 0.107333 +279 0.031462 +280 0.005044 +283.2 0.043767 +284.1 0.018532 +285.1 0.0412 +286.2 0.033652 +287.2 0.528202 +288.2 2.05285 +289.1 0.053563 +290.3 0.012158 +291.3 0.042834 +294.2 0.059496 +295 0.102329 +296.2 0.022413 +297.2 0.11428 +298.2 0.064731 +299.1 0.013732 +300.2 0.478937 +301.2 0.223462 +308.3 0.032145 +310 0.02301 +310.9 0.005382 +311.6 0.014266 +313.3 0.009255 +314.1 0.041441 +315.2 1.4369 +316.2 12.13035 +317 0.008402 +321.1 0.058808 +322.2 0.128881 +323.1 0.248702 +324.1 0.023435 +325.1 0.448629 +326.1 0.198083 +334.1 0.014321 +337.2 0.01083 +338.2 0.67011 +339.2 0.046115 +340.2 0.522041 +341.2 7.279083 +342.2 0.03084 +348.2 0.015338 +350.2 0.891493 +351.2 0.391178 +354 0.005421 +356.2 0.008011 +364.2 0.031468 +366.2 21.497228 +367.1 0.177013 +368.1 2.212153 +369.2 1.561243 +370.5 0.013446 +384.2 0.42675 +415.6 0.033145 +417 0.005745 + +# SampleName = Tetrahydropalmatine +# InChI = InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 +# InChIKey = AEQDJSLRWYMAQI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -185.63428000004478 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000110110001001001110000100110011111000000011011011111111011011111111111000000000000000000000000000 +101.2 0.002674 +102.1 0.036765 +103.1 0.346812 +104.1 0.148249 +105.1 0.601585 +107.1 0.326273 +108.2 0.044014 +109 0.115121 +115 0.037508 +117.1 0.030678 +118 0.508126 +119.1 0.342626 +120.1 0.445667 +121.1 0.321928 +122.1 0.17626 +123.1 0.078484 +124.1 0.028477 +125.1 0.04979 +129.1 0.01444 +130.1 0.269512 +131.1 0.809591 +132.1 0.036445 +133.1 1.250249 +134.1 0.353284 +135.1 2.267576 +136.1 0.067929 +137.1 0.052659 +139.1 0.700698 +145.2 0.043528 +146 0.142522 +147.2 0.048115 +148.1 1.854647 +149.1 0.376786 +150.1 7.204063 +151 1.527656 +153.1 0.023867 +158.1 0.009308 +159 0.681638 +160 0.455297 +161.1 0.245763 +162 0.021786 +163.2 0.022525 +164.1 0.227116 +165.1 31.597554 +165.7 0.019366 +167.2 0.242728 +168.7 0.013387 +170.9 0.036224 +173.1 0.027248 +174.1 0.450421 +175.1 0.311285 +176.1 3.749646 +177.1 3.289992 +179 0.103556 +186.1 0.035914 +187.1 0.007125 +188.1 0.121597 +189 0.338654 +190.1 3.33364 +191.1 0.246582 +192.1 100 +192.9 0.151346 +193.9 0.019197 +194.6 0.021623 +195.9 0.007022 +198.5 0.006215 +202.1 0.016812 +203.1 0.005439 +204.1 2.120243 +205.1 0.336764 +206.2 0.043133 +209 0.029059 +217.2 0.007576 +218.1 0.037605 +220 0.005908 +233.2 0.015006 +234.1 0.016121 +248.2 0.039002 +249.2 0.003865 +249.8 0.020536 +251.1 0.032245 +253.3 0.009243 +263.1 0.018549 +264.1 0.010998 +265.5 0.057584 +266.2 0.040402 +267.1 0.025032 +269 0.019968 +275.3 0.114947 +276 0.009159 +277.2 0.047501 +278.2 0.145778 +279.2 0.051183 +280.2 0.138327 +281.1 0.035531 +282.3 0.03142 +290.2 0.012773 +292.2 0.031604 +293.1 0.425827 +294.1 0.089163 +295.2 0.250189 +296.2 0.053876 +306.3 0.048837 +307.2 0.066342 +308.2 2.439843 +309.1 0.374023 +310.2 0.06968 +311.3 0.030071 +312.2 0.351124 +313.2 0.12749 +322.2 0.266411 +323.3 0.405707 +324.2 1.704358 +325.3 0.200495 +326.2 0.455916 +327.2 0.245285 +328.2 0.015573 +339.2 1.730621 +340.2 1.142034 +341.2 1.074701 +341.9 0.033419 +354.2 0.074754 +355.4 0.033279 +356.2 3.621636 +391.4 0.062139 + +# SampleName = Methoxyindoleacetic acid +# InChI = InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +# InChIKey = COCNDHOPIHDTHK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -81.16921199999183 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001101001000010011000000110000000111011100011000010100011010101110111101111111000000000000000000000000000 +85.2 0.014404 +87.2 0.122466 +88.1 0.029132 +93.2 0.015637 +105 0.037514 +114.2 0.009262 +115.1 0.033587 +117 0.014497 +121 0.005174 +122 0.029996 +123.1 0.00189 +127.1 0.010198 +130.8 0.020725 +133.1 0.035111 +135 0.00748 +145 0.108193 +146.1 0.013733 +147.1 0.006502 +148.1 0.015192 +149 0.19533 +150 0.187105 +151.1 0.018477 +155.1 0.018008 +159.3 0.025482 +160.1 100 +161.1 1.234824 +162.1 0.072828 +163.1 0.036194 +174.1 0.002293 +177 0.063198 +179 0.032438 +180.9 0.004095 +184.7 0.004002 +187.1 0.241728 +188.2 0.072447 +205 0.018373 +206.1 0.112319 +207.1 0.22662 +225.4 0.011152 +229.1 0.019384 + +# SampleName = Tolmetin +# InChI = InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) +# InChIKey = UPSPUYADGBWSHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46934000001829 +# MSLevel = MS2 +# IonizedPrecursorMass = 258 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001011100000010000001100010000111011000001000110100001010111010111111111111000000000000000000000000000 +65 0.055071 +77 0.006244 +78.1 0.050122 +81.2 0.030656 +91.1 4.626216 +92.4 0.011942 +93.1 0.080555 +94.1 6.804257 +95.3 0.061023 +96.2 0.041191 +97.1 0.012997 +107.1 0.040705 +108 0.015556 +109.1 1.893901 +113.2 0.027652 +119.1 100 +119.9 0.105407 +120.5 0.003005 +122.1 0.881132 +125.1 0.016117 +132.9 0.004041 +137.3 0.012683 +149 0.029734 +157 0.023647 +158.1 0.003767 +164 0.009098 +166.1 0.283982 +209.3 0.003655 +212.1 0.424503 +223.1 0.004462 +234.1 0.007596 +240.1 0.469691 +241.3 0.033875 +247.1 0.015914 +257.2 0.082584 +258.2 0.318139 +260.4 0.012675 +290.3 0.005431 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1119.0345840906843 +# MSLevel = MS2 +# IonizedPrecursorMass = 265 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +79.9 0.047418 +81.1 1.999063 +82.2 0.028387 +85.1 0.167121 +86.2 0.013276 +93 0.009652 +95 0.003135 +98 0.026017 +99.1 0.011844 +100.2 0.033171 +105.1 0.036433 +107 0.007457 +110.1 0.387966 +112.1 0.047605 +113 0.161843 +114.1 0.022713 +115 0.014831 +117 0.037463 +121.4 0.122486 +122.1 100 +122.9 0.084396 +126 0.915567 +131.1 0.441429 +138 0.027592 +140.8 0.009306 +144.1 49.060781 +144.9 0.019102 +146.3 0.005581 +147.1 0.027333 +152.1 0.042438 +156 1.799583 +156.8 0.020477 +157.7 0.02732 +158.7 0.056342 +161.1 0.02137 +162.3 0.115779 +163 0.006015 +165.1 0.00647 +166.3 0.017739 +167.1 0.036504 +175.1 0.089496 +181.2 0.009618 +185.1 0.00949 +188.1 0.016346 +189.2 0.051273 +190.9 0.027288 +205.1 0.012676 +206.3 0.007356 +207.2 0.035132 +209.2 0.0115 +221.1 0.034055 +222.2 0.01231 +224.1 0.032689 +229.2 0.032192 +233.2 0.049248 +235.1 0.007275 +242.1 0.005073 +247.3 0.086802 +248.1 0.085952 +264.2 0.010825 +265.1 5.099004 +266.1 0.043589 + +# SampleName = Phenazopyridine +# InChI = InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ +# InChIKey = QPFYXYFORQJZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135199997501 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 145 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000110000000000000000000001111110001000000000100011000000000000000000010110100000010101010000101100101100001010011101000000000000000000000000000 +53.3 0.475394 +57.2 0.021746 +59.9 0.025862 +61.6 0.006808 +65.2 0.040571 +66.2 0.008231 +67.2 0.060386 +68.2 0.12278 +69.2 0.062241 +71.1 0.101923 +72.1 0.196758 +74.1 0.056855 +75.5 0.027132 +77.1 0.00254 +77.1 65.263688 +78.1 7.777323 +79.2 0.603915 +80.1 5.094967 +81.1 6.089349 +82.2 0.393871 +83.1 0.480246 +84.2 0.145263 +85.2 0.228945 +88.2 0.164926 +89.1 0.160505 +91 0.025023 +92.2 0.395217 +93.1 5.954654 +94.1 1.549926 +95.1 38.025834 +96.1 3.542246 +97.1 0.364071 +99 0.046998 +100.1 0.011737 +101.1 0.012778 +102.1 0.043721 +104.3 0.137413 +105.1 15.377399 +106.1 1.915268 +107.1 4.594143 +108.1 20.225333 +108.1 0.00254 +109.1 7.866619 +110.1 2.622452 +111.1 0.484514 +112.1 0.028097 +113.1 0.179406 +114.1 0.177399 +115 0.208342 +116.1 0.06844 +117.2 0.149963 +117.9 0.061657 +119.1 0.666918 +120.2 0.024134 +121.1 6.41953 +122.1 100 +123.1 13.133575 +124 0.32505 +125.1 0.089144 +126.1 0.076594 +127.2 0.149073 +128.1 0.007926 +128.9 0.081447 +130 0.028986 +131.1 0.172395 +132.1 0.352766 +133.1 0.13002 +134.1 0.286791 +135.1 0.625153 +136.1 2.922403 +137.1 0.378933 +138.2 0.141833 +139.1 0.040495 +141 19.436803 +142 1.634523 +143 0.303914 +144.2 0.331833 +145 0.627236 +146.1 0.196529 +147.2 0.342528 +148.1 0.115006 +149 0.191829 +150.1 0.025709 +151.1 0.044077 +152 0.019434 +153 0.109163 +154.3 0.114473 +155 0.124558 +156 0.397402 +157.1 1.043895 +158 51.696536 +159 2.602967 +160 0.46419 +161.1 0.121052 +162.5 0.143993 +163.3 0.010009 +164.1 0.026598 +165.2 0.098925 +167.1 0.07286 +168.1 0.173512 +169.1 3.421346 +170.1 10.833734 +171.1 1.81708 +172.1 0.648144 +173.1 0.521579 +174.1 0.513577 +175 0.348067 +177.1 0.006427 +178.1 0.04804 +179.1 0.09707 +180.1 1.325529 +181.1 0.351522 +182.2 0.130172 +183.2 0.381626 +184.1 0.661837 +185.1 1.133115 +186.1 0.808904 +187.1 1.89187 +188.1 0.440793 +190 0.033788 +191.8 0.041409 +193.1 0.047887 +193.7 0.010467 +195.1 0.061199 +196.1 0.561007 +197.1 39.401994 +198.1 41.377725 +199.1 8.063072 +200.1 0.117851 +201.2 0.049691 +202.1 0.023245 +213 0.004776 +214.1 1.419398 +215.1 82.016688 +216.1 0.777351 +225 0.050733 +227.8 0.076671 +229.3 0.075858 +232.1 0.060386 +233.3 0.155425 +240.1 0.041104 +242.2 0.144805 +248.7 0.015319 +252 0.012397 +255.8 0.020933 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -298.9497800000436 +# MSLevel = MS2 +# IonizedPrecursorMass = 516 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +291.1 6.774133 +401.5 2.394707 +403 7.118897 +462.2 4.63101 +462.2 0.931793 +480.1 33.702944 +481 11.032426 +490.8 13.12896 +498.1 100 +498.9 6.485278 +503.6 7.51025 +504.6 12.271711 +510.1 2.459933 +510.8 1.202013 +514 26.900857 +516 22.689154 +529.3 6.643682 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1085.3651060907055 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +97 0.137557 +98 0.202468 +99.1 0.118942 +105.1 0.033373 +120.9 0.008216 +122.1 0.000336 +122.1 100 +123.1 0.311237 +124.1 0.015182 +126 0.000336 +126 11.822344 +127.1 0.020329 +134.1 0.011914 +138.1 0.027873 +149 0.046531 +161.1 0.129643 +164.1 0.012234 +167.1 0.006209 +175 0.006337 +189 0.043398 +206.1 0.059222 +206.9 0.028381 +218.2 0.011888 +220 1.569868 +223.3 0.126194 +224 50.657116 +224 0.000336 +225.1 0.05427 +230.1 0.008811 +231.2 0.028293 +241.2 0.113953 +245.1 0.019932 +247.1 0.000336 +247.1 5.668174 +248.1 0.121333 +252.9 0.015128 +265.2 0.365151 +269 0.003483 +274.2 0.009827 +304.2 0.031302 +308.1 0.006724 +312.4 0.009027 +324.5 0.015925 +327.2 0.192994 +328.1 0.148722 +329.2 0.007924 +336.9 0.026733 +343.4 0.00713 +344.2 0.289735 +345.1 1.328672 + +# SampleName = Tryptophanamide +# InChI = InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 +# InChIKey = JLSKPBDKNIXMBS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.13803599998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000010000000001001100011000001110011000010011000011100001010110011000010000010100101000101100011110011111000000000000000000000000000 +58.2 0.027724 +117 0.002401 +118.2 0.002327 +126.1 0.004753 +130.1 0.06159 +132.1 0.960089 +133 0.040804 +134 0.008631 +142.2 0.045393 +144.1 2.017441 +145.1 1.674045 +147.6 0.048561 +159.1 12.793663 +169.2 0.018398 +170.1 0.26998 +174.1 0.005456 +184.9 0.031664 +186.2 0.110531 +187.1 100 +187.8 0.067666 +188.6 0.009416 +203.1 0.008695 +204.1 0.13884 +205 0.00212 +229.1 0.006115 + +# SampleName = Trehalose 6-phosphate +# InChI = InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = LABSPYBHMPDTEL-LIZSDCNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -89.81804600000487 +# MSLevel = MS2 +# IonizedPrecursorMass = 423 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000001001101100111000011110010110101011010101000111000000000000000000000000000 +122.1 0.505183 +127 9.616002 +133.1 1.51555 +149.1 0.446781 +153.1 3.019419 +167.1 0.975325 +167.9 3.507081 +206.9 2.061615 +224.9 11.262958 +227.4 0.992846 +241.2 1.480508 +242.2 0.700832 +243 33.26325 +258.2 1.924369 +260.4 22.070375 +261.1 0.292013 +261.1 100 +262.4 0.543145 +263.5 0.21317 +264.2 0.566506 +273.1 0.292013 +319 1.033728 +329 0.233611 +335.2 0.776756 +337.1 1.813403 +342.1 0.601548 +364.2 0.312454 +387.2 1.033728 +391.7 0.680391 +394.4 4.821142 +404 1.419185 +405.2 11.481968 +406 15.713243 +407.1 2.797489 +413.3 8.307782 +413.9 2.449993 +414.6 1.264418 +416.9 0.329975 +421.3 7.983647 +422.1 14.898525 +423.1 4.275077 +424.2 10.795737 +425.4 9.586801 +426.1 0.835158 +427.8 2.058695 +428.8 3.25303 +430.6 8.935611 +432.2 1.439626 +434.3 0.64243 +435.4 1.127172 +437.2 4.625493 +438.9 0.563586 +441.5 3.182946 +444.5 1.09213 +446.8 1.206015 +449.3 0.329975 +467.1 0.738794 +467.8 0.487662 +469.3 0.312454 + +# SampleName = Purine riboside +# InChI = InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 +# InChIKey = MRWXACSTFXYYMV-FDDDBJFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.13086399998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110100001001110011100011100011110111010101011011111011111000000000000000000000000000 +73 0.020073 +94.1 0.355795 +102.9 0.005024 +111.6 0.015099 +121 100 +122 0.190955 +122.6 0.0147 +124.1 0.026455 +133.1 0.191952 +139.6 0.019228 +175.2 0.012529 +177.1 0.026402 +179.1 0.003789 +187.1 0.004283 +192.9 0.010868 +194.9 0.003575 +197.1 0.029131 +207 0.020309 +217.1 0.006879 +235.1 0.063863 +253.2 0.123965 + +# SampleName = Pentamidine +# InChI = InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) +# InChIKey = XDRYMKDFEDOLFX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -197.20200799997656 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000100110000110010011111011000001000111101101111011111011111000000000000000000000000000 +120 1.73667 +132 0.052775 +137 0.394161 +146.1 0.016695 +149 0.068765 +159.1 0.019061 +161.1 0.016118 +163 0.005536 +188.1 1.821657 +205.1 0.089562 +268.1 0.010215 +277.2 0.003248 +306.4 0.00894 +307.2 1.809664 +308.1 0.014413 +323.4 0.009119 +324.2 100 +325.3 0.497345 +326.3 0.206937 +327.7 0.18092 +328.6 0.078298 +330.4 0.050165 +331.3 0.031767 +332.1 0.066272 +332.8 0.055365 +333.5 0.017932 +335.2 0.026913 +336 0.022004 +337.6 0.013425 +339.7 0.00724 +340.4 0.011514 +341.2 1.177757 +343 0.023978 +345.9 0.007078 +347.4 0.02499 +348.1 0.01491 +349.8 0.033863 +351 0.009093 +352.5 0.01439 +353.5 0.022679 +354.6 0.096735 +355.3 0.152284 +390 0.003544 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.83208799998692 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +78 0.011812 +80.2 0.015819 +81.1 0.018001 +84.2 0.004746 +88.1 0.003766 +91.1 0.029876 +92.1 0.032309 +93 0.069132 +94.1 0.004789 +103 0.054214 +106.1 0.03163 +107 0.015204 +108 0.010663 +112.5 0.011437 +114.4 0.029131 +115.1 0.004773 +117.1 0.003353 +118.1 0.109864 +119.2 0.020928 +120.2 0.005519 +121.1 0.051393 +122 0.007611 +125.9 0.014338 +128.9 0.055434 +131 0.006977 +135 0.023905 +136 0.107598 +142.6 0.029158 +145.1 0.004856 +147.1 0.01583 +148.1 0.01004 +149 0.234152 +150.1 0.13054 +164 0.05476 +166.1 0.04654 +167.1 0.008038 +175.1 0.019567 +177 0.01415 +178 0.020648 +187.1 0.012358 +187.9 0.02686 +194.1 1.180177 +195 0.077711 +208.2 0.011638 +211 0.004856 +212.1 100 +213.1 0.699977 +214.3 0.024134 +219.1 0.051762 +230 0.044747 +232.7 0.004263 +236.1 0.020337 +237 0.028701 +237.9 0.003738 +241.9 0.021125 +245.1 0.006431 +263.9 0.026437 +281.3 0.06699 +282.2 2.395351 +283.3 0.011082 +292.3 0.006631 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 +# InChIKey = BLJRIMJGRPQVNF-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.1876279999792 +# MSLevel = MS2 +# IonizedPrecursorMass = 317 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +100.1 0.004004 +100.9 0.005619 +104 0.010866 +113.1 0.287795 +130.1 2.61274 +131 0.016036 +132.1 0.014374 +134.2 0.010814 +144 0.237997 +145.1 0.154241 +152.1 0.003171 +152.9 0.021401 +158 0.420225 +159 0.021522 +170.9 0.025185 +172.1 0.102556 +175.1 0.023439 +181.8 0.051961 +187 0.012331 +188.1 5.2294 +190.1 0.005808 +192.1 0.008576 +197.1 0.139518 +200.1 0.40454 +209.1 0.147956 +209.9 0.005189 +213.2 0.014302 +214.1 0.048368 +226 0.123756 +231.9 0.073726 +243.1 1.170319 +244.1 30.943139 +259.6 0.048159 +260.3 0.056956 +261.1 100 +262 0.125963 +262.8 0.052934 +263.6 0.024121 +264.6 0.041097 +266 0.010456 +299.3 0.025555 +317.2 1.698491 +332.4 0.032705 + +# SampleName = 5'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = XGYIMTFOTBMPFP-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -109.11527600001136 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010110011100010010011110010001000010100001001110011100010101010100111010101110001111111111000000000000000000000000000 +73.2 0.006104 +89.1 0.025209 +94.1 0.015074 +99.1 0.00865 +101 0.020679 +109.1 0.056166 +111 0.005106 +112.2 0.004282 +116.9 0.077646 +118.1 0.01238 +119.1 0.13983 +125.1 0.015936 +135.3 0.067529 +136.1 100 +137 0.312428 +137.9 0.017646 +139.1 0.008546 +139.7 0.003527 +144.1 0.004706 +145.1 0.015604 +149.2 0.030265 +157.6 0.003831 +159 0.010015 +171.1 0.004484 +173.1 0.098148 +176.1 0.016317 +177.1 0.005102 +178 0.028529 +187.1 0.022913 +192.1 0.028048 +195.2 0.005616 +215.1 0.008225 +221 0.01796 +233.4 0.003608 +234.1 0.080863 +235.2 0.041595 +249 0.004385 +251.2 0.004385 +252.1 0.488249 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.98590800000738 +# MSLevel = MS2 +# IonizedPrecursorMass = 216 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +71.2 0.012069 +72.2 0.008212 +77.1 0.020054 +78 0.01315 +80.1 0.031534 +81.1 9.918889 +81.1 0.000198 +85.1 0.041327 +86.2 0.005039 +87.1 0.005132 +89.1 0.020278 +95.1 0.02898 +96.1 0.004151 +97 0.044389 +99 0.031138 +100 0.008226 +102.1 0.060088 +105 0.012131 +107 0.003683 +109.1 0.044843 +110.1 0.030608 +117 0.009245 +118 0.005963 +119 0.010507 +121 0.100298 +123 0.005836 +127.1 0.062053 +128.1 0.102737 +129.1 0.01393 +131.1 0.023687 +133.2 0.019171 +134.1 0.005781 +135.1 0.014507 +136 0.729494 +137 0.014086 +139 0.008024 +141 0.037791 +142 0.113651 +143 0.125518 +145.1 0.039465 +146 0.01834 +147.1 0.087713 +148.1 0.000198 +148.1 100 +148.9 0.075719 +150.2 0.029333 +151.2 0.009378 +155.1 0.031633 +156.2 0.033039 +156.8 0.005922 +158 0.137718 +159.1 0.363348 +160 0.386495 +161 0.102676 +162.1 0.050797 +163.2 0.027086 +165.1 0.006767 +166 0.048732 +169.1 0.043731 +171.1 0.225029 +173.1 1.205914 +174.1 0.058009 +180.1 0.004434 +181.1 0.051715 +182.2 0.008093 +184.1 0.021321 +187.1 0.104504 +188.1 5.114508 +188.1 0.000198 +192.7 0.004627 +197.1 0.086472 +198.1 0.515619 +199.1 0.262419 +201.1 0.014566 +202.2 0.002527 +216.1 3.557912 +217.1 0.145621 +231.9 0.020536 +232.9 0.004042 +236.9 0.015919 +237.5 0.00917 +261.2 0.011266 + +# SampleName = Psychosine +# InChI = InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 +# InChIKey = HHJTWTPUPVQKNA-ZTJQIGGLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -342.5288440000145 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 115 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000101000011100010011000010001101101110100011001111011000011110010011101111011111110111000000000000000000000000000 +128.1 0.009143 +133.1 0.019461 +135.1 0.397089 +137.1 0.092795 +137.9 0.016091 +141.1 0.013152 +144.2 0.03316 +147.1 0.064848 +149.1 0.416578 +151.2 0.114861 +154 0.011784 +162.1 0.031952 +163.1 0.130662 +165.1 0.135338 +167.1 0.010404 +169.1 0.007076 +177.2 0.024942 +178.1 0.026225 +180.1 0.092094 +182.2 0.012783 +184.2 0.044173 +191.1 0.071087 +192.9 0.009857 +197.1 0.028547 +199.1 0.008231 +201.1 0.019531 +205.2 0.069774 +208.2 0.020785 +211.1 0.122376 +219.2 0.019973 +221.3 0.014545 +222.2 0.010888 +228.9 0.007318 +236.3 0.024447 +238.2 0.005762 +245.2 0.0259 +247.2 2.280079 +249.2 0.011492 +250.3 0.024809 +252.3 0.090876 +259.3 0.010945 +262.1 0.013005 +263.6 0.037387 +264.3 43.516025 +264.3 0.00025 +265.3 0.521492 +266.3 1.554301 +269.3 0.029663 +275.4 0.00351 +277.3 0.102011 +280.3 0.066898 +281 0.004958 +281.6 0.048265 +282.3 21.122137 +283.2 0.122251 +289.2 0.101986 +292.4 0.004731 +293.2 0.014808 +294.4 0.030684 +295.4 0.067662 +297.2 0.003675 +299.4 0.037575 +300.3 1.177534 +301.4 0.11184 +303.4 0.065922 +306.4 0.012221 +307.3 0.061133 +308.3 0.004771 +311.2 0.003955 +313.3 0.069961 +314.9 0.023444 +319.3 0.033278 +324.2 0.026864 +327.3 0.023853 +331.3 0.095005 +332.4 0.012818 +333.4 0.017581 +334.2 0.055216 +336.3 0.046111 +337.3 0.00557 +342.4 0.019504 +345.5 0.021648 +348.3 0.026357 +349.2 0.009265 +355.3 0.066955 +357.1 0.036953 +360.1 0.063642 +363.2 0.01082 +373.2 0.05982 +378.1 0.048333 +380.9 0.005465 +384.7 0.025171 +386.9 0.035999 +390.4 0.050185 +391.3 0.075791 +396.4 0.043791 +408.3 0.297006 +409.2 0.261921 +414.3 0.406424 +417.8 0.020869 +425.5 0.051219 +426.3 1.096243 +427.3 0.091769 +434.2 0.004766 +435.4 0.014059 +442 0.081121 +443.2 1.098391 +444.2 100 +445.1 0.089839 +448.7 0.018997 +462.2 3.991904 +463.3 0.075496 +478.8 0.016655 +506.2 0.021856 +506.9 0.004169 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -133.59870800002227 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 169 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +79.2 0.099828 +101.2 0.039709 +102.1 0.115387 +103.1 0.29543 +105.1 0.099314 +106.1 0.067174 +107.1 0.90445 +108.3 0.057817 +109.1 0.082342 +114.1 0.01559 +115.1 0.12545 +116.1 0.034725 +117 0.315393 +118 0.445876 +119.1 9.742063 +120.1 0.306593 +121 0.131391 +123 0.0172 +125 0.044455 +128.1 0.006635 +129 0.122927 +130 1.504844 +131.1 2.272754 +132.1 1.17986 +133.1 0.011154 +134.1 0.03519 +135.1 5.959028 +137.1 0.764683 +142.1 0.030768 +143.1 0.426367 +144.1 0.143758 +145.1 0.285629 +146.1 0.809439 +147 1.049485 +148.1 0.413079 +149.1 81.253281 +149.7 0.023354 +151 0.020829 +152.1 0.13972 +156.1 0.028084 +158.1 0.082391 +159.1 2.624063 +160.1 1.783111 +161.1 1.26886 +162.1 0.17667 +163 1.486072 +164.1 0.31262 +165.1 4.583187 +167 0.168794 +169.1 0.077278 +171.1 0.026232 +172 0.079824 +173.1 0.845953 +174 0.396154 +175 5.262672 +176.1 1.557329 +177.1 10.127511 +178.1 4.923551 +179 0.145174 +180.1 0.075965 +181.1 0.053051 +184 0.041702 +185.1 0.023446 +186 0.189613 +187 1.062565 +188.1 100 +189.1 38.834968 +190.1 6.662629 +191.1 0.08389 +192.1 4.761396 +193.2 0.050238 +195.1 1.737675 +200.2 0.101604 +201.1 0.252017 +202.1 0.195152 +203.1 0.055487 +204 2.571306 +205.1 0.195443 +206.1 20.49006 +207.1 0.869515 +209.1 0.104051 +211.1 0.217745 +214.1 0.327999 +217.1 1.284887 +218 0.410572 +219.1 0.224892 +221 0.029809 +222 0.014163 +223.1 2.878306 +225.1 0.903839 +231 0.081203 +232 0.003806 +233 0.517208 +235.1 1.952976 +237.1 1.608072 +238.1 0.007221 +239 0.271681 +245.1 0.643459 +247.1 10.761624 +248.1 0.046709 +249.1 0.616646 +251.1 0.428843 +252 0.019188 +253.1 2.608848 +254.2 0.057922 +255.1 0.031128 +256.1 0.143983 +257 0.010067 +259.1 0.013003 +259.9 0.029805 +261.1 0.486711 +263.1 1.626254 +265.1 4.456142 +266 0.160614 +267.1 1.374852 +268.1 0.053833 +269.1 0.290642 +275.1 24.899558 +276 0.417137 +277.1 0.854005 +278.2 2.95853 +279.1 0.672034 +280.2 0.277859 +281.1 0.4567 +283.1 2.353447 +284.1 0.031022 +287.1 0.008692 +289.1 0.779251 +290.2 0.021202 +291.1 2.071943 +292.1 0.363664 +293.1 6.634673 +294.3 0.152706 +295.2 5.620713 +296.1 0.322832 +304.1 0.140448 +305.1 10.906159 +306.2 4.430215 +307.1 1.864396 +308.2 0.12679 +309.2 0.106132 +310.2 0.089484 +311.1 1.277623 +313.1 0.105619 +318.1 0.129267 +319.1 0.131171 +320.2 0.855614 +321.2 3.037733 +322.2 0.081178 +323.2 12.014788 +324.2 1.192748 +325.2 0.016261 +326.2 0.427618 +332.1 0.062252 +334.2 3.126315 +335.2 0.056025 +336.2 29.938937 +337.1 0.168543 +338.1 0.317409 +339.1 0.138541 +339.9 0.00991 +343.4 0.012899 +353.2 0.301032 +354.2 4.109202 +378.2 0.006399 +389.5 0.004724 +391 0.414264 +391.7 0.022507 +393 0.049205 + +# SampleName = Piroxicam +# InChI = InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) +# InChIKey = QYSPLQLAKJAUJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.95289600007482 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000011001010000001000001010100111100010100000101111101000000110011110111011001100010100001011110111100110101110110111110101010001111111111000000000000000000000000000 +94.3 0.165069 +95.1 100 +95.1 0.000206 +95.9 0.05327 +98.2 0.011174 +105 0.723741 +107.1 1.812713 +109.7 0.033943 +119.1 0.034276 +121 58.433728 +121 0.000206 +121.9 0.194554 +123.1 3.55652 +131.4 0.009721 +133.1 0.056361 +135 2.046248 +136.1 1.720655 +137.1 0.030019 +139.1 0.017199 +146.1 0.028659 +148 0.032702 +149 1.389356 +153.1 0.041941 +155 0.005519 +162.1 1.785056 +163 0.772061 +164.1 66.684636 +165.1 0.161774 +167.5 0.057192 +168.9 0.028091 +177.1 0.003949 +187.1 0.008744 +194 0.429098 +200 0.009256 +210 0.176327 +211.9 0.014839 +238.1 0.050795 +245.1 0.049189 +256 0.035839 +257 0.044161 +268.1 0.021801 +279.2 0.016868 +286.2 0.073359 +296.1 0.303436 +301.1 0.012609 +312.1 0.007696 +314.3 0.2522 +315.1 0.416535 +331.3 0.329628 +332.1 0.602649 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.52918400003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +77 0.01034 +108.1 0.025318 +109.1 0.11415 +110.1 1.628787 +114 0.086057 +115.1 0.000107 +115.1 18.796635 +120.1 0.044111 +121.1 0.006573 +122.2 0.068131 +123 0.005033 +125 0.016447 +134.1 0.016265 +137.9 0.024804 +148.1 0.206392 +159 0.005883 +163.1 0.009538 +166.1 0.664695 +176.1 4.38698 +177.2 0.02236 +187.1 0.016959 +188.1 0.073726 +193.1 0.004389 +203.2 0.608874 +204.1 2.799379 +205 0.104539 +220.4 0.054987 +221.1 18.917429 +231.1 0.407218 +232.1 0.056288 +233.1 0.05044 +235.1 0.059015 +248.2 0.20082 +249.1 100 +249.8 0.070746 +250.7 0.08104 +251.8 0.045342 +253.2 0.007619 +255.2 0.005794 +262.2 0.029533 +263.1 0.368691 +285.9 0.023441 +287.7 0.010915 +318.2 0.03816 +327.4 0.015388 +328.2 0.236088 +345.4 0.462167 +346.2 1.87961 +362.3 0.018926 +363.2 0.994813 + +# SampleName = Penciclovir +# InChI = InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) +# InChIKey = JNTOCHDNEULJHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76533999995354 +# MSLevel = MS2 +# IonizedPrecursorMass = 254 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000011000000001011110110100011110011110110001100111100001111110001101010101011100111011101101011111011111000000000000000000000000000 +72.1 0.033072 +85.1 0.410159 +86.2 0.007838 +103.1 0.408419 +109.1 0.069989 +110.1 0.292238 +111.1 0.012984 +121 0.009228 +128.1 0.046722 +134.1 0.010355 +135 0.945859 +136 0.310171 +151.3 0.016507 +152 100 +153 0.492009 +154 0.186427 +155.1 0.001944 +156.8 0.005126 +160.1 0.004742 +161.1 0.003371 +163.1 0.020915 +176 0.012803 +180.2 0.006739 +182 0.015262 +187.1 0.003755 +189.1 0.01592 +192.9 0.018574 +194 0.010627 +197.2 0.016586 +198.1 0.003702 +214 0.005813 +235.3 0.004295 +236.1 0.080991 +237.2 0.016382 +250.2 0.00354 +254.1 0.623644 +256.5 0.002197 +299.2 0.017356 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.2384640000546 +# MSLevel = MS2 +# IonizedPrecursorMass = 613 +# NumPeaks = 141 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +177 0.588511 +179 0.249129 +181.1 0.749746 +185 0.17441 +189 0.041882 +191.1 0.030084 +192.9 0.034017 +199.1 1.118032 +202 0.070786 +203 0.026152 +204.9 0.099691 +208.1 0.019663 +208.9 2.088003 +210.9 3.407777 +212.9 0.018286 +217 0.57278 +217.9 0.184831 +231 2.236065 +233.9 0.093006 +234.9 0.69469 +238.1 0.06941 +239 0.283146 +241.1 0.066854 +243 0.057612 +244 0.027528 +244.8 0.10618 +246 0.023595 +246.9 0.061545 +252 0.070786 +256.1 0.281769 +257 0.287078 +262 0.592443 +264.9 0.0525 +273.9 0.100871 +277 0.030084 +279.9 0.336825 +286.2 0.114045 +288.1 2.107666 +293 0.039326 +298.1 1.059044 +322 0.656741 +337 1.023651 +337.8 0.314606 +339.1 0.077275 +340 0.032837 +346.1 0.056433 +353.8 0.13764 +355 0.019663 +355 100 +357 0.060365 +357.9 0.065477 +358.7 0.027528 +361.3 0.03677 +364 0.151994 +365.1 0.128399 +366.9 0.078652 +369 0.188764 +370.6 0.064298 +390.1 0.065477 +390.9 0.524213 +394 0.034017 +396.2 0.031461 +406.9 0.048567 +409 3.144294 +421 0.372219 +422.1 0.043258 +423.3 0.127219 +424.1 0.095758 +433.9 0.178146 +436.1 0.051124 +437 0.05368 +440 0.041882 +446.9 0.119354 +448 0.310674 +449.2 0.018286 +451.1 0.031461 +463.1 0.707864 +464.2 0.355112 +465.1 0.027528 +465.9 8.582462 +467.3 0.102247 +469.4 0.117977 +472.9 0.049747 +476.8 0.019663 +478.2 0.027528 +481.2 0.099691 +482 0.161236 +483 2.378818 +483.9 76.162864 +483.9 0.019663 +485 0.348623 +487.9 0.047191 +489 0.272528 +493 0.070786 +494.2 0.074719 +496.9 0.149438 +501.1 0.064298 +509.9 0.030084 +514.9 0.255618 +519.6 0.090449 +533.1 0.056433 +537.8 0.996122 +548 0.017107 +549 0.076095 +551.1 0.043258 +553 0.187387 +553.6 0.019663 +555 0.144129 +559.8 0.166545 +561.2 0.070786 +566 0.072163 +575.8 0.073343 +577 0.208427 +578 0.096938 +579.1 0.040702 +580.9 0.089073 +585 0.119354 +593 0.456179 +593.8 0.246376 +594.8 10.430775 +596.9 0.271348 +599.7 0.080028 +600.8 0.135084 +604.8 0.058989 +605.9 0.469157 +607 0.309297 +608.1 0.604241 +608.9 1.276515 +609.8 0.474466 +610.9 1.929324 +611.9 0.302809 +613 4.493169 +617.1 2.481261 +617.9 0.604241 +619 0.887387 +623.3 0.132331 +632.5 0.031461 +637.9 0.031461 +638.7 0.017107 +645.8 0.119354 +646.6 0.032837 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -150.2518159999795 +# MSLevel = MS2 +# IonizedPrecursorMass = 239 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.2 43.248393 +73.1 0.114675 +74 0.00774 +75.2 0.015664 +82.6 0.006532 +83.2 0.183986 +85.1 0.503154 +89.2 0.007543 +96 0.021628 +108.9 0.133123 +110.1 0.087179 +113.1 0.006183 +124 0.02057 +125.1 0.014431 +137.1 1.747021 +138 0.061175 +149.1 0.115175 +150.1 0.786073 +151.1 0.04361 +163.1 0.026711 +165 0.072708 +166.1 5.362863 +167.1 0.104127 +168.1 0.029692 +180.1 0.04512 +181.4 0.03371 +182.1 100 +183.2 0.449626 +185.4 0.00553 +194.1 1.360306 +195.2 38.035321 +196.2 0.203743 +197 0.027004 +221.1 0.006103 +239.2 2.610885 + +# SampleName = Palmatine +# InChI = InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 +# InChIKey = QUCQEUCGKKTEBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1161.610604090754 +# MSLevel = MS2 +# IonizedPrecursorMass = 352 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000001000000000000100000001000110110001000001110000100110011100000000011011011111111011011111111111000000000000000000000000000 +158 0.007509 +174.1 0.011604 +250.2 0.008907 +262.1 0.023231 +263.1 0.019681 +264.2 0.126268 +279.3 0.013862 +281.2 0.006934 +291.2 1.402246 +292.2 0.213581 +293.2 0.181603 +294.1 0.208186 +303.8 0.0939 +306.2 0.037402 +307.2 0.613896 +308.2 50.262063 +309.1 0.065855 +310.9 0.037913 +311.7 0.060879 +319.2 0.161675 +320.2 3.854001 +321.2 0.887579 +322.2 3.862793 +323 0.03577 +324.3 0.055785 +334.2 0.037631 +336.2 44.866706 +337.2 100 +338.1 0.576855 +338.9 0.194257 +340 0.079522 +341.6 0.041753 +342.5 0.031753 +343.7 0.083403 +347 0.0088 +349.4 0.059462 +352.2 0.179529 + +# SampleName = Orotidine 5'-monophosphate +# InChI = InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 +# InChIKey = KYOBSHFOBAOFBF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -32.97186600002533 +# MSLevel = MS2 +# IonizedPrecursorMass = 369 +# NumPeaks = 163 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110010101011111111010111000000000000000000000000000 +97 0.15502 +105 0.644388 +107.3 0.050233 +109.3 1.933703 +116.1 0.104247 +119.1 0.219297 +121.1 0.92148 +123.1 0.61522 +126 0.446696 +129 0.449937 +131 1.590714 +132 0.435893 +133.1 0.086422 +135 1.202353 +137.1 0.219297 +138.2 0.125853 +139.1 0.104247 +145.1 0.547162 +147.1 0.317062 +148.1 0.151239 +149.1 1.145098 +150.2 0.277092 +151 0.111269 +153.1 0.162042 +157 0.859904 +158.5 0.101006 +159.1 0.129634 +161.2 1.749515 +163.1 0.309501 +165.1 0.381879 +166.1 0.237662 +167.1 0.658971 +169.1 0.108028 +169.9 0.086422 +173.3 0.312741 +174 0.129634 +175 0.064817 +176.1 0.046992 +177.1 0.266289 +178.1 0.057795 +179.2 0.090203 +180.1 0.122612 +181.2 0.108028 +182.1 0.136656 +183.1 0.428331 +184.1 0.586593 +187.1 1.047333 +189.2 1.018705 +191 1.360614 +192.1 0.410507 +193.1 0.831276 +193.9 0.104247 +195 9.45462 +199.9 0.331106 +201.2 0.594155 +203.1 1.148339 +204.1 0.061036 +205.2 0.176626 +206 0.068598 +211.2 1.551824 +212.3 1.396803 +213 100 +213 0.054014 +214 0.38512 +215.2 0.212275 +217.1 0.061036 +219.2 0.194451 +221 0.80643 +221.9 0.03943 +222.9 0.241443 +225 0.03943 +226 0.082642 +227 0.219837 +229.2 0.341909 +231.2 1.019245 +233.2 0.554184 +235.1 0.241443 +237.1 0.19067 +238.2 0.125853 +239 0.432112 +241.2 0.896093 +243.2 0.554724 +244.2 0.410507 +247.2 0.957129 +248.1 0.813992 +249.1 0.449937 +251 0.392142 +253.1 0.352712 +257.2 0.774021 +258.1 0.111809 +259.3 0.34569 +261 0.449937 +262.6 0.435353 +264 1.11593 +265.1 1.155361 +267 0.359734 +269.1 0.176626 +271.2 1.018705 +272 0.086422 +273.2 1.292556 +276.1 0.363515 +277.3 0.586593 +279.1 0.406726 +280.1 0.889611 +281.2 0.514754 +282.4 0.122612 +283.2 0.036189 +284.1 0.169064 +285.4 0.079401 +287.1 3.644328 +288.4 0.38512 +291.3 0.496929 +293.1 0.521776 +295.3 0.097225 +295.9 0.298698 +297.1 0.183648 +303.2 0.623322 +304.9 0.140437 +306.3 1.044092 +307.3 1.213696 +308.1 0.720007 +309.1 10.556507 +310.1 0.079401 +311.2 0.237662 +313.3 0.767 +315.2 0.093444 +321.4 0.158261 +323.3 0.622782 +324.3 5.094065 +325.2 0.763219 +327.1 10.41607 +328.9 0.27007 +330.4 0.360274 +331.1 0.817233 +331.9 0.219837 +333.2 4.129374 +336.3 1.169944 +337.2 1.940725 +339.3 0.34569 +340.4 0.446696 +348.9 0.27007 +350.2 1.183988 +351.2 6.926762 +352.3 3.368857 +353 0.781043 +355.1 0.763219 +363.7 0.172845 +365.8 0.237662 +368.4 5.386282 +369.3 13.948589 +370.2 0.763219 +371 0.097225 +373.2 0.889611 +374.4 0.104247 +379.4 0.132875 +381.9 0.111809 +385.7 0.194451 +387.1 0.093444 +390.3 1.46162 +391.2 3.185749 +392.2 2.973474 +393.1 0.302479 +404.2 0.07562 + +# SampleName = Phosphoramidon +# InChI = InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 +# InChIKey = ZPHBZEQOLSRPAK-XLCYBJAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -205.45691800009536 +# MSLevel = MS2 +# IonizedPrecursorMass = 544 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000011001001011001100010000011110111110011011100011100101011111111100110000110111111110111110111111111111000000000000000000000000000 +398.1 9.460738 +398.1 100 +464 15.231788 +489.9 77.672658 +508 48.912015 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -148.5375639999802 +# MSLevel = MS2 +# IonizedPrecursorMass = 315 +# NumPeaks = 136 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +88.1 2.164116 +89 0.007776 +91.1 0.011402 +93.2 0.046028 +94.1 0.11973 +95.1 2.047375 +96.2 0.114854 +97.1 1.827983 +98.1 6.796579 +99.1 0.200907 +100.1 0.082081 +101.1 0.480228 +102.1 11.841767 +104.1 0.013186 +107.1 0.512583 +108 0.343063 +109.1 0.264391 +110.1 1.541024 +111 0.17539 +112.1 0.10396 +113.1 0.713866 +114.1 0.850869 +115 0.553221 +115.9 0.024648 +117.1 2.712395 +118 0.834293 +120 0.253549 +121.1 0.008281 +122.1 2.412768 +123 0.100081 +124.1 100 +125 1.207495 +127 0.041873 +128 0.015567 +129.1 0.34322 +130.1 13.484496 +131 0.136819 +131.9 0.033201 +133 0.031206 +134 0.060674 +135.1 0.820186 +136 0.712604 +137.1 0.191452 +138.1 7.757294 +139.1 0.031445 +140.1 1.017946 +141 0.056375 +142.1 0.083346 +143.2 0.226886 +144.1 11.650078 +145 0.895118 +146 0.454772 +147 1.088994 +148 0.168203 +148.9 0.119775 +150.1 0.33012 +150.9 0.065641 +152 0.40045 +153.1 0.857749 +154 0.514141 +154.9 0.080897 +158 0.018353 +159 0.033767 +160.1 0.829542 +161 0.01699 +163.1 0.241959 +164.1 3.418378 +165.1 4.957695 +166.1 0.137342 +167.1 2.323239 +169.1 0.037979 +170.1 5.493088 +172.1 0.009127 +173.1 0.032472 +173.9 0.02684 +175.3 0.244853 +176 96.433624 +177 0.677302 +178.1 1.462543 +179 0.007401 +181.1 2.686023 +182 0.067421 +186 0.006915 +187.2 0.099179 +188 2.343384 +190.1 0.021683 +191.1 7.858905 +192.1 0.991458 +193 3.112231 +194.1 0.152625 +195.1 1.501243 +196 1.607308 +197.1 0.53656 +205.1 0.017473 +206.1 0.588419 +207.1 0.158595 +208.1 0.040886 +209 0.536091 +210 1.019486 +211.2 0.081263 +212 0.008076 +213.1 0.065881 +213.9 0.00961 +215.1 11.924079 +218.2 0.023352 +222.2 0.126383 +223.2 1.116017 +224.1 37.694336 +225 0.210955 +226.1 0.021251 +226.9 0.075469 +237.1 0.026773 +238.1 0.012649 +239.1 0.246035 +240.1 0.390183 +241.1 3.685073 +242 0.010069 +250 0.006195 +251.2 0.163641 +252.1 0.408496 +254.1 0.258326 +255.2 0.046787 +266.2 0.011169 +267.1 0.04189 +269.2 0.637423 +270.1 54.513634 +270.7 0.01547 +272.3 0.113853 +283.1 0.007188 +284.1 0.396385 +285.1 0.022717 +297 0.021486 +298.9 0.006361 +314.2 0.015552 +315.2 2.800481 +354.9 0.010211 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.2930280000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 472 +# NumPeaks = 110 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +131.1 0.01634 +132 0.032893 +133.1 0.053201 +134 0.074942 +135.1 0.117862 +136.1 0.006783 +137.1 0.042732 +141 0.017301 +142 0.329891 +144 0.041103 +145 0.003093 +148.1 0.054059 +149.1 0.087818 +150.1 17.690934 +150.1 0.000211 +157.1 0.045191 +158.1 0.016207 +158.9 0.056772 +160 1.527806 +161.1 0.265741 +162.1 0.429007 +163 0.032853 +164.1 0.000211 +164.1 8.077482 +165 0.00704 +166 0.083799 +170 0.011526 +171.2 0.005903 +172 0.016118 +174 0.103968 +175.1 0.010251 +176.1 0.033192 +177.1 0.053989 +178.1 0.161356 +179.1 0.027533 +180.2 0.01824 +182.1 0.017177 +183 0.044413 +184.1 0.003333 +186.1 0.246707 +187.1 0.031898 +188.2 0.069838 +189.1 0.006882 +190.1 0.057147 +192.1 0.899166 +193 0.011029 +194.1 0.005271 +195.2 0.075986 +196.1 0.002629 +197.1 0.005716 +197.9 0.01828 +199.1 0.103093 +200 0.01409 +201.1 0.089836 +202.1 1.278932 +202.9 0.00506 +204.1 0.063068 +205.1 0.028682 +210.2 0.03513 +211.1 0.037202 +213.1 0.011461 +214.1 0.184139 +216.1 0.119553 +217.1 0.011082 +220 0.003702 +222.1 0.354156 +228.1 0.148202 +229.2 0.037531 +230.1 0.086445 +231 0.01801 +232.1 0.630572 +233.3 0.035406 +234.1 0.023586 +243.1 0.010683 +244.2 0.021162 +245.2 0.007936 +246.1 0.373127 +248.1 0.031933 +250 0.171328 +255.2 0.014472 +256.1 0.088625 +257.1 0.018339 +260.1 0.004381 +261.1 0.023867 +262.1 1.168166 +263.2 0.155906 +264.2 0.6817 +273.1 0.193209 +274.1 0.455583 +277.2 0.012758 +278.1 0.007362 +280.3 0.041307 +281.2 0.331655 +290.4 0.005155 +291.2 3.537876 +292.2 2.19998 +305.2 0.027978 +308.3 0.453422 +309.2 100 +309.2 0.000211 +310 0.066764 +311.4 0.009043 +391.3 0.015252 +421.3 0.0123 +437.1 0.041326 +449.4 0.004638 +454.1 3.435863 +455.2 0.025958 +472 0.512203 +475.5 0.002893 + +# SampleName = Hyoscyamine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1 +# InChIKey = RKUNBYITZUJHSG-QKPAOTATSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +80.2 0.021572 +81.1 0.069362 +82.1 0.260898 +83.2 0.090777 +91.1 8.672413 +92.1 0.025331 +93.1 14.393637 +94.2 0.170499 +95.1 0.50751 +96.1 0.27824 +97.2 0.010628 +98.2 0.014224 +98.9 0.003533 +103.1 0.055209 +104.1 0.038143 +105 0.018872 +107.1 0.229161 +108 0.056783 +109.2 0.089804 +110.2 0.012325 +113.2 0.012179 +114.8 0.011334 +117.1 0.057575 +121.1 0.02795 +122.1 0.063827 +123.3 0.010612 +124.1 100 +125.1 0.982792 +126.1 0.039348 +127 0.011946 +128.1 0.005586 +129.1 0.079775 +131.1 0.05135 +134.1 0.002714 +139.9 0.008749 +141 0.114184 +142.1 0.203174 +143 0.015027 +143.8 0.024552 +144.9 0.012399 +149.1 0.025011 +153.1 0.065562 +156.9 0.013324 +162.1 0.006232 +181.1 0.016582 +183.1 0.022851 +185.2 0.036553 +186.1 0.006227 +211.1 0.007357 +214.2 0.617038 +216 0.002553 +231.9 0.002633 +242.1 0.455683 +254.3 0.021626 +259.1 0.014251 +260.2 5.090742 +261.3 0.037244 +272.4 0.05952 +290.2 0.986767 + +# SampleName = TRIFLUOPERAZINE +# InChI = InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 +# InChIKey = ZEWQUBUPAILYHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -171.57942799997272 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 128 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000000000000000010000000000000001000111000110100001000010110001110001100110101110010011000011011000101101101001011010111101000000000000000000000000000 +70.2 0.017698 +113.1 8.664645 +113.1 0.000593 +114.2 0.015938 +120.1 0.008084 +123.1 0.016779 +124.1 0.190838 +135.1 0.026909 +137.1 0.371783 +138.1 0.032687 +139.1 1.147884 +140.4 0.010094 +141.1 0.000593 +141.1 100 +142.1 0.248235 +142.7 0.002685 +144.3 0.003307 +152.3 0.031135 +153.1 0.057818 +166.1 0.005891 +174.1 0.017354 +180.1 0.064456 +184.9 0.008908 +186.2 0.01963 +191 0.031259 +194 0.008215 +204.1 0.025142 +207.1 0.006472 +209.1 0.033624 +212 0.069482 +213.1 0.016021 +216.1 0.007427 +218.1 0.072979 +224.2 0.032474 +226 0.330579 +230.1 0.663321 +231.1 0.024105 +235 0.008345 +236.1 0.183056 +237.3 0.034252 +238.1 0.021539 +239 0.035752 +242.1 0.026725 +244.1 0.140654 +245 0.018427 +246.2 0.024947 +247 0.017259 +248.1 0.323158 +250.1 0.439251 +252.1 0.013057 +254.2 0.033689 +255 0.044784 +256.1 0.047274 +257.2 0.036848 +259.9 0.058174 +262.1 0.993242 +263.1 0.01803 +264.2 0.199106 +265.1 0.087465 +266.1 0.030003 +267.1 0.016418 +268.1 0.067242 +269.3 0.002863 +270.1 0.043931 +272.1 0.020241 +273.2 0.040956 +274.1 0.12925 +275.1 0.149515 +276 0.317782 +277.1 0.044672 +278.1 0.214824 +279.1 0.049016 +280.1 0.000593 +280.1 3.371418 +281.1 0.006206 +282.1 0.036919 +286.2 0.010781 +288.1 0.781826 +289.1 0.056378 +290 0.122991 +291.1 0.105868 +292 0.005299 +293.2 0.035307 +294.1 0.058719 +297.1 0.008908 +299.2 0.004724 +300.2 0.009353 +303.1 0.005168 +304.1 0.022807 +305.2 0.515715 +306.2 0.110065 +306.9 0.016762 +308.1 3.368716 +308.1 0.000593 +309 0.016056 +309.9 0.018392 +315.2 0.03392 +316.1 0.117989 +317.1 0.177899 +319.1 0.298976 +320.2 0.22781 +323.5 0.022392 +325.2 0.141922 +326.9 0.004528 +331.2 0.127128 +332.2 0.017105 +333.2 0.266757 +339.2 0.010325 +340.3 0.029226 +346.4 0.016187 +348.2 3.578389 +349 0.03168 +350.2 0.085687 +351.1 0.045063 +353.1 0.012482 +363 0.053225 +366.2 0.062405 +368.2 5.235599 +369.1 0.01627 +373.1 0.080489 +377.2 0.010277 +387.2 0.003538 +388.1 0.521713 +389.2 0.022031 +391.2 0.006075 +391.9 0.029161 +408.1 4.974449 +409.1 0.008298 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -223.02283199996964 +# MSLevel = MS2 +# IonizedPrecursorMass = 203 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +58.2 0.230074 +70.2 0.028798 +72.2 0.589812 +75.2 0.002543 +84.1 1.12714 +98.1 0.003896 +111 0.006828 +112.1 23.287131 +113.2 0.030963 +115.1 0.070173 +119.1 0.026583 +120.8 0.039284 +127.2 0.004869 +128.2 0.005559 +129.1 100 +129.8 0.007809 +130.6 0.014331 +132.2 0.256492 +133 0.025428 +134 0.011736 +135 0.015983 +136.9 0.003682 +143.1 0.020314 +143.8 0.002794 +145.1 0.008445 +146.1 0.005921 +156.1 0.011399 +157.1 0.004481 +159.1 0.007098 +160.1 0.04113 +161.2 0.100239 +166.9 0.010576 +170.1 0.027566 +171 0.038621 +174.2 0.03828 +175 0.018269 +180.8 0.05496 +185 0.076034 +186.2 0.044832 +187.3 0.04319 +189.1 0.037349 +203.1 0.146434 +204.2 0.028771 +227.2 0.007962 +228.1 0.01725 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.50491199998396 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +72.2 0.238496 +74.2 3.392663 +75.2 0.029521 +76.2 0.014033 +76.8 0.039006 +79.2 0.029467 +81.2 0.020501 +82 0.013737 +84 0.110448 +85.1 0.00919 +86.2 9.191308 +87.1 0.010102 +88.2 0.004031 +90.1 1.036781 +96.1 0.14517 +98.1 20.881677 +100.1 0.095985 +102.1 0.184423 +105.2 0.032438 +114 0.464882 +115 0.242853 +116.1 100 +116.9 0.108209 +126 0.034955 +126.9 0.061274 +128 0.220027 +129.1 3.37645 +132.1 5.423146 +136 0.008708 +141.1 6.318623 +143.1 0.15192 +144.1 0.077485 +145.1 0.66251 +152 0.042654 +153 1.863965 +154.1 0.051627 +155.1 8.271711 +157 24.93697 +158.1 0.010263 +165.1 3.906582 +167.1 0.394483 +168 0.450589 +169.2 0.003977 +171 0.302717 +174.1 0.017904 +179.1 0.00801 +181 0.186421 +182.1 0.178918 +183.1 76.099547 +183.7 0.023552 +185.1 0.41475 +186.3 0.00761 +187.1 0.059496 +189.2 0.008803 +192.1 0.044347 +195.1 0.029615 +199.1 0.704124 +200.1 1.122386 +201.1 0.520779 +207.2 0.027181 +213.2 0.043938 +218.1 6.270825 +224.2 0.024148 +225.2 0.557622 +230 0.006429 +242.2 2.548452 +245.1 0.010483 +260.2 1.143206 +277.5 0.231999 +278.2 0.019511 +278.9 0.017225 +279.6 0.075942 +283.2 0.039935 +287.5 0.060529 +293.1 0.071281 + +# SampleName = Pyridoxamine 5'-phosphate +# InChI = InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) +# InChIKey = ZMJGSOSNSPKHNH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -63.48414600000751 +# MSLevel = MS2 +# IonizedPrecursorMass = 249 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000010001000000000000101000001100010110101000101100110000000110101101110000011110111010101111011111111111000000000000000000000000000 +71.2 0.020789 +75.2 0.009457 +77.1 0.023117 +79.2 0.097203 +81.2 0.056102 +82.1 0.046348 +83.2 0.00523 +85.1 0.071365 +91.2 0.015378 +93 0.007763 +95.2 0.173601 +96.2 0.04046 +97.1 0.047788 +99.2 0.027368 +105.1 0.058667 +106.1 0.307794 +107.1 0.033807 +109.1 0.269266 +111.1 0.011036 +113.2 0.014391 +114 0.00852 +115 0.104235 +117.2 0.016743 +118.1 0.066505 +119 0.080049 +120.1 0.025378 +121.1 0.140624 +122.1 0.027714 +123.1 0.494635 +124.1 0.059144 +125.1 0.020329 +127.1 0.091537 +129.1 0.014663 +131.1 0.154382 +133 0.119021 +134.1 4.36392 +135.1 0.138823 +137.1 0.1574 +139.1 0.054325 +141.1 0.019877 +141.9 0.013956 +143.1 0.028742 +144.1 0.0156 +145.1 0.061496 +147.1 0.189012 +148.1 0.002788 +149 0.099695 +151.1 0.000822 +151.1 9.7397 +152.1 0.083207 +153.1 0.022064 +156.1 0.018076 +157.1 0.070386 +159.1 0.058347 +160 0.006373 +161.1 0.254094 +163.1 0.026069 +165.1 0.125188 +166.9 0.027023 +169 0.059416 +170.2 0.045723 +171.1 0.096332 +173.1 0.129596 +175 0.156858 +176 0.113749 +177.1 0.0687 +178.1 0.007558 +179.1 0.210245 +180.1 0.009548 +183.1 0.006941 +185.1 0.069975 +187.1 0.053733 +189.2 0.430408 +190 0.029975 +191.1 0.191273 +193.1 0.630901 +195.1 0.015576 +198.3 0.012492 +200.1 0.004959 +203.1 0.243724 +205.1 0.24189 +206.1 0.011949 +207.1 0.2536 +209 0.004498 +211.2 0.039959 +211.9 0.011102 +213.1 0.355466 +214 0.015781 +217.1 0.125624 +219 0.032985 +221.3 0.192532 +225 0.053955 +227 0.024556 +228.7 0.005617 +230.2 0.011488 +231.2 1.337681 +232 100 +232 0.000822 +232.9 0.159563 +234.1 0.016858 +234.9 0.01727 +243 0.017335 +245.2 0.095789 +246.9 0.029293 +249.1 0.130624 +250.9 0.026595 +254.9 0.004383 +276.9 0.020288 + +# SampleName = Specitinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 +# InChIKey = UNFWWIHTNXNPBV-WXKVUWSESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.62710799996694 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +92.2 0.348955 +93.2 0.09237 +94.1 6.719309 +95.1 1.608144 +96.1 1.807639 +97.1 0.164214 +98.1 18.940434 +99.1 1.491398 +100.1 7.024645 +101 0.653649 +102.1 1.154631 +105.1 0.176402 +108.1 3.612711 +109.1 2.261152 +110.1 7.426841 +111 1.174516 +112.1 12.361605 +113.1 0.264924 +114.1 3.123276 +115.1 0.545242 +116.1 12.650904 +118.2 0.409252 +119 0.517659 +120 1.350918 +121.1 0.457362 +122.1 19.637061 +123.1 2.823072 +124.1 3.857108 +125 2.22972 +126.1 10.806061 +127 2.341334 +128.1 3.431819 +129.2 0.345106 +130.1 2.746738 +132 2.947516 +133.1 0.549733 +135.1 8.360168 +136.1 0.830051 +137 1.450986 +138 4.711535 +139.1 0.168063 +140 0.064146 +140 41.170924 +141.1 0.577315 +142.1 7.794399 +144.1 0.116105 +145.1 0.432987 +147 0.184741 +149.1 0.164214 +150 0.954495 +151 0.589503 +152.1 1.395179 +153.1 7.296625 +154.1 4.358089 +155.1 0.340616 +156 6.427444 +157.1 1.043016 +158 0.064146 +158 19.42153 +159.2 0.09237 +160.1 0.725493 +162.1 1.091126 +163 0.481096 +164.1 1.259189 +165.1 0.593352 +166.1 0.461211 +167 0.196287 +168.1 0.573467 +169.1 3.019359 +170.1 4.631352 +171.1 1.195043 +172 0.801827 +173.1 0.316882 +174.1 0.565128 +175.9 0.837749 +178.1 1.074448 +179.1 0.172553 +180.1 1.146292 +181.1 0.160365 +182 2.245757 +183.1 2.69029 +184 1.286772 +186.1 1.295111 +187.1 21.233659 +189.1 0.064146 +189.1 100 +190.1 0.200777 +190.9 1.062902 +193 0.388726 +194.1 0.36884 +196.1 1.776207 +198.1 2.205345 +199.1 10.208218 +200 3.19961 +201.1 1.6678 +202.1 1.912197 +203.2 0.364992 +204.3 0.420799 +205.1 4.093807 +206.2 0.256585 +207.1 8.864998 +208 0.517018 +209 0.044261 +210.1 2.333637 +211.1 0.272621 +212.2 2.197006 +213.1 0.701759 +214.1 0.553581 +217.2 0.88201 +219.1 3.884691 +220 0.220663 +222.1 2.629992 +222.9 0.449023 +224.1 1.270735 +225 0.36884 +226.1 0.837749 +227.1 14.609927 +228.1 4.201573 +229.1 1.587617 +230 0.184741 +231.1 1.126406 +233 2.077052 +235.1 0.985926 +238.1 0.32907 +240.2 0.144329 +241.1 0.108407 +242.1 1.295111 +243.2 7.637882 +244 1.884614 +245.1 8.364017 +247.1 1.06675 +249 0.489435 +251 0.216814 +251.9 0.056449 +253.2 1.828165 +254.1 0.585654 +256.2 1.20274 +257.1 1.804431 +258 0.316882 +259 0.104558 +260.1 0.653649 +261.1 0.497133 +266.1 2.096938 +269.1 4.31447 +270.3 1.021848 +271.1 6.82066 +273.1 3.817337 +275.2 1.351559 +279.2 0.248887 +284.1 6.347262 +287.2 7.955406 +289.2 15.432922 +291.2 2.188667 +297.2 4.879598 +300.2 0.264924 +302.2 9.478235 +305.2 11.426354 +313.4 0.100068 +314.3 0.381028 +315.2 16.951903 +315.9 0.36884 +322.4 0.361143 +326.7 0.200136 +332.1 0.248887 +333.3 9.919561 +348.9 0.067995 + +# SampleName = Glu-Glu +# InChI = InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = KOSRFJWDECSPRO-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -103.02685199997086 +# MSLevel = MS2 +# IonizedPrecursorMass = 277 +# NumPeaks = 128 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000001110010000000010000011100001110011001000011000100110100011100100111111010010000000000000000000000000000 +77 0.003799 +83.1 0.075526 +84.1 0.103329 +87.2 0.03935 +91 0.035412 +93.2 0.00496 +95.1 0.150446 +97.2 0.05775 +102 0.006279 +104 0.084622 +105.1 0.028101 +106.1 0.025046 +107.1 0.069267 +109.1 0.027447 +110.2 0.051362 +111.1 0.051531 +113.1 0.014988 +114.1 0.020414 +116.9 0.005704 +118.2 0.014522 +119.1 0.041661 +120.1 0.102695 +121.2 0.090325 +123.1 0.145982 +125.1 0.048188 +127 0.005069 +128.1 0.011963 +129 0.069762 +130.1 0.312597 +131 0.016446 +132.1 0.032674 +133.1 0.071776 +135.1 0.066241 +137.1 0.181861 +139.1 0.007301 +141 0.022537 +145.1 0.050122 +147.1 0.099114 +148 0.155326 +149 0.168192 +151.1 0.148016 +157.1 0.153501 +159.1 0.067293 +159.9 0.008739 +161.1 0.301051 +163.1 0.245285 +164.2 0.015097 +165 0.946242 +166.1 0.016803 +167 0.052295 +168.1 0.019372 +171 0.112971 +171.9 0.024054 +173 0.115649 +175.1 0.057006 +175.9 0.02337 +177.1 0.147252 +177.9 0.0062 +179.1 0.61214 +181.2 0.008015 +183.1 0.429546 +185.2 0.016307 +186.1 0.018162 +187.2 0.048168 +189.1 0.178359 +190.1 0.020751 +191.1 0.086933 +192.1 0.058911 +193.1 0.223879 +195.1 0.097378 +199.2 0.078174 +201.1 0.030641 +202.2 0.02213 +203 0.757577 +204.1 0.034827 +205.2 0.097298 +206.2 0.055746 +207.2 0.054229 +209.2 0.02582 +211 0.061391 +213 0.341532 +214.1 0.010693 +215.1 0.005376 +216 0.054497 +217.2 0.320979 +219.2 0.12543 +220.1 0.03808 +221.1 4.421718 +223.1 0.471316 +226.8 0.005456 +230.3 0.005842 +231.2 0.268843 +233.1 0.196571 +234.4 0.092557 +235.2 8.334329 +241.1 5.384833 +242 0.01358 +242.9 0.009066 +244.1 0.006477 +245 0.250165 +246.9 0.044855 +248.1 0.0701 +249.1 0.316733 +249.9 0.003115 +251.1 0.020146 +253.1 0.010167 +254.2 0.004652 +257.1 0.018678 +258.2 0.167854 +259.1 100 +260.1 0.283752 +261.1 0.065914 +261.9 0.012072 +263.1 0.105561 +275.1 0.079771 +276.1 0.107019 +277.2 2.408576 +278.1 0.055627 +290.2 0.006666 +291 0.012677 +292.6 0.031414 +296.1 0.009919 +300 0.027804 +304 0.028627 +315.8 0.02339 +318.2 0.003412 +319.4 0.012459 +326.6 0.002728 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.4195319999585 +# MSLevel = MS2 +# IonizedPrecursorMass = 288 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +88.2 0.003733 +115 0.010995 +117.1 0.054319 +130.1 0.006785 +143.1 0.307991 +144.1 0.540026 +157.2 0.015694 +158.1 0.037456 +171.1 0.009181 +172.1 0.000171 +172.1 100 +172.9 0.038524 +174 0.054616 +175.1 0.02393 +176.2 0.004782 +181.1 0.003253 +182 0.08293 +184 0.035987 +185.9 0.02413 +188.1 0.05096 +189.1 0.018094 +195.1 0.005848 +196.2 0.050183 +198.2 0.087139 +199 0.023445 +200.2 0.080011 +204.1 0.010472 +209.2 0.028161 +210.1 2.174497 +211.3 0.035845 +214 0.047319 +215.1 0.065763 +216.1 0.030405 +217.9 0.016304 +222.2 0.00956 +224.1 0.903998 +226.2 0.187535 +227.3 0.01451 +228.1 1.798663 +229.2 0.190003 +230.9 0.026494 +232 0.104259 +234.1 0.005485 +238 0.012935 +242.1 0.089842 +243 0.218012 +244.2 0.176252 +245.2 0.0289 +246.2 0.109898 +252.2 0.818559 +253 0.03676 +254.2 0.03749 +255.3 0.012337 +256.2 2.78066 +258.2 0.481497 +259 0.17374 +260.2 0.128874 +269.3 0.047685 +270.2 24.030633 +271.2 0.026754 +274.1 0.121811 +288.2 0.653588 +289.1 0.034393 +292.9 0.017165 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.64468999996552 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +69.1 0.205217 +81.1 0.101455 +83.1 0.386631 +85.1 0.247756 +86.2 0.016999 +87.1 0.033778 +88.2 0.009608 +91 0.007299 +99 0.262919 +101.1 0.040873 +103 0.004363 +105 0.006932 +107.1 0.011238 +109.1 0.002393 +109.8 0.017443 +111.1 0.924851 +113 0.046852 +114 0.018537 +117 0.045073 +118.9 0.047614 +120.9 0.008047 +123.1 0.017429 +125.1 0.005965 +127 0.026211 +128.2 0.005704 +129 1.655653 +131 0.007186 +134 0.079395 +139.2 0.035797 +140.9 0.018467 +146 0.056015 +147.1 29.324199 +148 0.008323 +149.1 0.041 +151 0.015791 +151.9 0.01265 +152.9 0.029839 +157.1 0.002802 +160.1 0.009417 +161.1 0.037823 +163.2 0.006537 +164.2 0.233031 +165 100 +165 0.000706 +166 0.250954 +166.7 0.059735 +167.4 0.04544 +170.9 0.019808 +175.1 0.052323 +176.1 0.005626 +177.2 0.015064 +182.7 0.048708 +184.1 0.003826 +185.2 0.03387 +186.1 0.025491 +187.1 0.021996 +189.1 0.017782 +192.1 0.016667 +193.1 0.031173 +203.2 0.07487 +205 0.052746 +207.1 0.086404 +209.1 0.064486 +217 0.019865 +220.2 0.03747 +221.1 0.063003 +222.7 0.016942 +225.8 0.011422 +227 0.238593 +228 0.006537 +231.2 0.04088 +234.1 0.094748 +235.3 0.157314 +238.9 0.045348 +243.9 0.003494 +245.1 1.771995 +246.1 0.16073 +247 0.00377 +259.2 0.006113 +260.2 0.011725 +261.1 0.016737 +262.2 0.183962 +263.1 1.423554 +280.9 0.007695 +302.4 0.003064 +308.1 0.033235 + +# SampleName = Octopine +# InChI = InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1 +# InChIKey = IMXSCCDUAFEIOE-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.08105599998544 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 165 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010101001100000110011001000010000101110100011100101111111110010000000000000000000000000000 +68.2 0.130187 +69.4 0.249647 +70.2 13.733912 +70.2 0.008582 +71.1 0.366789 +72.2 1.840297 +73.2 0.089509 +75.1 0.103326 +77.1 0.042137 +79.1 0.089938 +80.4 0.043253 +81.1 0.30972 +83.1 0.364901 +84.2 0.038447 +85.2 0.258915 +86.2 0.35486 +87.1 1.953663 +88.2 0.011586 +89.1 0.120489 +90 0.129071 +91.1 0.361898 +93 0.201073 +94.2 0.024287 +95.1 1.072734 +96.1 0.739157 +97.1 2.355552 +98.1 12.178705 +99.1 0.325339 +100.1 0.646987 +101.1 0.585026 +102.2 0.061961 +103.1 0.17241 +105.1 1.716031 +106.1 0.051148 +107.1 1.929033 +108.1 0.238404 +109.1 1.246603 +111.2 0.673505 +112.1 54.992632 +113.1 15.176696 +114.1 15.952069 +115 0.882045 +116.1 11.985785 +117 0.373483 +118.1 0.23583 +119.1 0.763443 +120 0.071659 +121.1 1.002191 +122.1 0.121605 +123.1 1.126456 +124.2 0.124609 +125.1 0.846945 +126.1 0.047372 +127.1 0.158593 +128.2 0.026518 +129 0.641752 +130.1 41.714332 +131.1 2.563748 +133.1 1.255185 +134.1 0.649991 +135.1 1.71749 +136 1.312683 +137 0.50633 +138 0.126154 +139.1 0.499637 +140.1 2.11114 +141.1 15.017503 +142.1 83.055009 +143.1 0.397341 +144.1 10.727597 +145.1 1.418583 +146 0.131732 +147.1 1.066812 +148.1 0.140314 +149.1 1.146967 +150.1 0.74216 +151.1 0.382065 +153 0.108217 +154.1 0.032869 +155.1 0.267926 +156.1 0.982796 +157.1 6.706475 +158.1 0.008582 +158.1 48.374465 +159.1 2.204425 +160.1 2.214466 +161.1 0.505558 +162.1 0.366789 +163.1 1.235789 +164.1 0.200387 +165.1 0.276079 +166.1 0.065651 +167.1 4.245023 +168.1 0.79923 +169.2 0.539199 +171.1 0.473462 +172.1 0.766361 +173.1 1.974946 +174.1 15.930785 +175.1 0.008582 +175.1 76.329482 +176.1 0.329458 +177.1 1.528689 +178.1 0.177645 +179.2 0.331689 +181.1 0.029436 +183.1 0.382408 +184.1 0.991378 +185.1 10.970893 +186.1 2.759243 +187.1 7.866487 +188.1 0.008582 +188.1 67.658788 +189 3.634165 +190.2 0.070886 +191.1 2.118178 +192.1 0.069427 +193.2 0.09852 +194 0.052607 +195.1 0.019052 +196 0.039219 +199 0.088822 +200.1 0.291784 +201.1 16.519588 +202.1 3.356198 +203.2 2.347313 +204.1 0.298907 +205.1 2.671966 +205.9 0.073118 +206.9 0.0351 +207.9 0.037674 +209 0.179104 +210.1 0.076121 +211.1 0.719418 +212.1 2.848409 +213.1 0.073118 +214.2 0.202618 +215.1 0.67608 +217 0.05295 +218.1 0.380949 +219.1 1.189533 +223.2 0.03879 +224.1 0.075006 +225 0.018279 +226.1 0.033555 +227.2 0.111564 +228.2 0.910794 +229.1 100 +230.1 0.008582 +230.1 47.49508 +231.1 0.260803 +232 0.017164 +233.2 0.107445 +235 0.067196 +243.3 0.130959 +245.1 0.812274 +246.2 2.13577 +247.1 5.289694 +247.9 0.201073 +249 0.144433 +264.9 0.05973 +266.4 0.039562 +267.7 0.01416 +282.9 0.029093 +297 0.035786 + +# SampleName = Sanguinarine +# InChI = InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 +# InChIKey = INVGWHRKADIJHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1099.0103480907578 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001001000000010100000001001110010001000100110000001111010000000000011010001110101011011111111111000000000000000000000000000 +95.1 0.016193 +121 0.028914 +165.2 0.025022 +178.9 0.026203 +189 0.155795 +191.1 0.057253 +191.8 0.012895 +201.1 0.00508 +202.1 0.012854 +203.1 0.03468 +203.9 0.021781 +205.1 0.04665 +206.1 0.003782 +207.2 0.059566 +215 0.02879 +216 0.366716 +217.2 0.113876 +218.1 0.934498 +219.1 0.063838 +220.1 0.205353 +222.2 0.010922 +227.1 0.043962 +228.1 0.221436 +231.2 0.053491 +232.1 0.076918 +233.1 0.387685 +234.1 0.005006 +235.1 0.06996 +240 0.012784 +243.1 0.031479 +244.1 3.165227 +245.1 0.054069 +246.1 7.16105 +247.1 0.421092 +248.1 1.859457 +250 0.128387 +250.9 0.014593 +256.2 0.37849 +257.1 0.132124 +258.1 0.142388 +259.2 0.109706 +260.1 0.317048 +261.1 0.703417 +262.1 0.10529 +263.1 0.023807 +264.2 0.031172 +272.1 2.320476 +273.1 0.165131 +274.1 24.75915 +275.1 1.40584 +276.2 7.320151 +278.2 0.056766 +284.1 0.02541 +286.1 0.38796 +287.1 0.058349 +288.2 0.164596 +289.1 1.036002 +290.1 0.474115 +290.7 0.009614 +292.2 0.021283 +300 0.0619 +301.1 0.111873 +302.1 20.315032 +303.1 1.71476 +304.2 100 +304.9 0.043305 +306.1 0.230931 +307.7 0.016155 +313 0.004249 +314.2 0.953902 +315.1 0.108344 +316.1 0.241907 +317.1 17.54333 +318.2 0.127601 +330.1 0.019573 +331.1 0.005314 +332.2 0.453514 +334 0.064603 +347 0.005889 +348.1 0.054756 +349.2 0.088276 +358.7 0.005689 + +# SampleName = Eserine +# InChI = InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 +# InChIKey = PIJVFDBKTWXHHD-HIFRSBDPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -170.65291199998 +# MSLevel = MS2 +# IonizedPrecursorMass = 276 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000000001000000001011000010110000001001000110001101011110111111111001110000001011101111001111011011111111111000000000000000000000000000 +134.1 0.047348 +147.1 0.017576 +162.1 7.840472 +163.1 0.022581 +176.1 0.237861 +187.2 0.006154 +188.1 0.029596 +202.2 0.005755 +217.1 0.15595 +218.3 0.24504 +219.1 100 +220.1 0.070851 +221.2 0.007415 +229 0.02753 +232.1 0.200877 +233.1 1.165319 +235.2 0.003308 +245.1 0.444695 +275.2 0.06793 +276.2 0.56816 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -276.5745240000115 +# MSLevel = MS2 +# IonizedPrecursorMass = 448 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +123.2 0.004399 +126.1 0.042597 +127.1 0.207597 +127.9 0.05496 +142.1 0.572604 +145 0.169411 +146.1 0.034692 +149.1 0.003358 +150.1 0.004733 +151.1 0.225264 +160.1 5.591372 +161 0.027679 +163.1 4.509506 +164.1 0.027401 +168.9 0.042401 +173.1 0.05941 +174.6 0.006885 +187.1 0.277424 +192.1 0.025476 +199.2 0.038086 +201.1 0.018141 +202.1 0.00918 +205.1 1.797314 +206.2 0.047955 +211 0.017313 +214.2 0.057383 +226.2 0.02048 +237 0.071584 +250.2 0.046149 +251.2 0.134077 +253 0.007666 +254.2 3.835686 +255.1 0.169978 +260.1 0.003323 +268.1 0.082845 +270.1 0.01997 +271.2 2.835239 +272.1 0.097215 +273.2 0.088305 +274.1 0.022959 +277.2 0.017619 +278.2 0.104927 +283.3 0.008721 +287.9 0.034926 +289.2 0.63588 +290.1 0.044377 +291 0.025412 +295.3 0.712026 +296.2 0.397391 +302.1 0.01156 +304.2 0.04974 +313.2 2.055579 +314.3 0.041266 +321.3 1.01781 +322.2 0.000255 +322.2 100 +323.2 0.765403 +330.1 0.022069 +331.2 0.509178 +332.3 0.005248 +363.2 0.061853 +371.1 0.014176 +381.2 0.066984 +382.1 0.005271 +394.3 0.025991 +396 0.0061 +399.3 0.152869 +401 0.012312 +408.4 0.022173 +412.4 0.466318 +413.2 18.082585 +414.1 0.239583 +417.2 0.041577 +429.3 1.322844 +430.2 44.916285 +431.1 1.362228 +431.8 0.006049 +432.7 0.054669 +434.4 0.010825 +436.8 0.032167 +447.2 0.383554 +448.1 12.023357 +449.1 0.575789 +450.7 0.040389 +481.6 0.013388 +490.7 0.004832 +497.3 0.00634 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.21163199996909 +# MSLevel = MS2 +# IonizedPrecursorMass = 380 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +111 0.00315 +112.1 0.616631 +113.1 0.008125 +114.1 0.480055 +116 0.220857 +123 0.088827 +124 0.024915 +125 0.110754 +130 3.06493 +130.9 0.033036 +131.8 0.018652 +140 0.617324 +141.1 0.041097 +142.1 0.129724 +143 0.369721 +144 0.29985 +145 0.072583 +147.2 0.049397 +148 0.000202 +148 7.096395 +151 0.279622 +153 0.033183 +155 0.011021 +158 0.215571 +158.9 0.013703 +161.9 0.412486 +166.8 0.006253 +169 5.735875 +170 0.010251 +171 0.042213 +175.2 0.167466 +176 9.750615 +179 0.392766 +181 0.07378 +187 1.106099 +188 0.106333 +188.9 0.061861 +197 0.059273 +199 0.050058 +205.1 0.223494 +206 0.051422 +215 2.349922 +216 0.041461 +226.9 0.024411 +232.3 0.1641 +233 100 +233.7 0.053441 +237.9 0.014203 +240.9 0.024369 +245 0.491775 +249.1 0.026755 +250.1 0.05572 +251 22.478636 +251 0.000202 +251.9 0.343457 +253.7 0.223769 +254.4 0.013709 +255.1 0.018721 +256 0.150635 +257 0.017346 +258.9 0.026983 +259.8 0.020836 +266.6 0.027499 +268.9 0.013358 +272 0.129593 +274.1 0.127588 +277 0.105877 +277.9 0.005584 +285.9 0.004699 +287 0.900513 +290 0.190946 +291 0.035162 +296 0.013141 +303.9 0.06531 +305 5.876707 +307 0.006231 +308 0.198922 +316.1 0.004703 +316.9 0.029014 +318 0.016595 +336 0.017407 +343.9 0.162577 +347 0.036947 +347.9 0.005765 +350 0.010295 +361.2 0.055791 +362 1.229856 +363 0.575571 +379.2 0.14012 +379.9 0.932515 +383.2 0.009519 +390.7 0.06871 +392.9 0.005844 +408.1 0.011369 +423 0.011301 +428 0.035998 + +# SampleName = Sulfathiazole +# InChI = InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +# InChIKey = JNMRHUJNCSQMMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -20.894527999985257 +# MSLevel = MS2 +# IonizedPrecursorMass = 256 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000010001000100111100110101000100010001011000100000101100001000100000100001001110110000110101110000101000101100001011011111000000000000000000000000000 +55.2 0.0187 +68.2 0.057132 +74 0.017055 +78.1 0.020665 +79.2 0.024012 +80.1 0.150378 +83.1 0.009651 +84 0.034904 +84.7 0.00311 +92.1 5.987122 +93 0.059628 +94.1 0.24276 +95 0.112053 +96.1 0.014586 +97.1 0.023433 +99 0.067031 +100 0.005671 +101 1.239279 +105.1 0.013276 +108.1 13.792102 +108.9 0.090541 +110.1 0.467728 +111 0.015081 +117 0.01451 +124.9 0.022716 +133.1 0.003242 +135 0.040911 +140 0.076803 +148.1 0.005385 +149.1 0.021132 +149.8 0.093746 +155.2 0.120332 +156 100 +157 0.249227 +162.9 1.194878 +166.9 0.003185 +167.9 0.004727 +174 0.427218 +175.1 0.023679 +177.1 0.008828 +179.9 0.002404 +181.1 0.013277 +190 1.714807 +191 0.009573 +191.9 0.245796 +195.9 0.063029 +196.9 0.164734 +197.8 0.103393 +205.9 0.043491 +219.9 0.004314 +220.9 0.037011 +229.1 0.00989 +237.1 0.025482 +238 0.194993 +248.9 0.004545 +250 0.009767 +256 1.34128 +261.1 0.033838 +274.8 0.007066 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.05814399997735 +# MSLevel = MS2 +# IonizedPrecursorMass = 342 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +88.9 0.083259 +97 0.021788 +99 0.04033 +102.1 0.009676 +105.1 0.007437 +109.2 0.01011 +113.1 0.031745 +123 1.285329 +124 0.075351 +125.1 0.081942 +131.2 0.015479 +132.9 0.05498 +137.1 0.077021 +138.2 0.0067 +141 0.028918 +142.2 0.048196 +147 0.017351 +151.1 0.004677 +152 0.064602 +153.1 0.021914 +155.1 0.008967 +156.1 0.013775 +159 100 +159.6 0.047481 +161 0.108732 +161.8 0.005871 +169 0.120809 +170.9 0.005754 +173 2.005169 +174.1 0.03778 +175 0.052321 +179.9 0.023263 +181.1 0.007027 +183.8 0.055125 +185.2 0.099852 +186.1 0.144894 +187 5.565208 +187 0.000102 +188.1 0.006758 +190.1 0.007126 +190.9 0.280865 +193.1 0.006881 +197.1 0.047236 +204.3 0.202669 +205 24.438017 +205.9 0.040666 +211 0.032373 +213 0.06754 +215 0.272341 +216.9 0.023901 +220 0.135861 +220.9 0.023924 +223 0.254178 +224.7 0.063835 +226.4 0.005203 +227.2 0.009171 +227.9 0.007822 +229 0.062545 +230 0.036567 +231 0.021324 +233.7 0.010412 +235.3 0.011415 +236.8 0.009322 +238.1 0.039316 +241.2 0.008278 +250.9 0.022445 +252.9 0.029683 +254 0.004361 +255.2 0.034736 +256 0.334008 +258 0.022039 +259 0.914792 +270 0.027185 +272.2 0.058325 +273.1 9.919284 +273.1 0.000102 +279 0.005575 +285.4 0.038665 +298.1 0.039681 +298.9 0.032936 +301.9 0.005036 +312.1 0.024801 +315.1 0.01642 +324.3 0.089944 +325 0.006478 +329.2 0.014168 +342.1 0.56791 +354.1 0.010618 +354.8 0.020637 +366.6 0.007682 +386 0.044012 +389.9 0.005068 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -180.48932399997852 +# MSLevel = MS2 +# IonizedPrecursorMass = 235 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +85.4 0.023304 +86.2 100 +87.3 0.311669 +89 0.028723 +93.3 0.002462 +95.3 0.010354 +99.3 0.027349 +123.1 0.005385 +133.1 0.003141 +133.9 0.033203 +142.1 0.004894 +159.1 0.029534 +165.1 0.003225 +179.1 0.010393 +192.2 0.002092 +216 0.002964 +217.2 0.026277 +218.1 0.003235 +234.1 0.018519 +235.2 0.57763 + +# SampleName = Phenoxybenzamine +# InChI = InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1 +# InChIKey = QZVCTJOXCFMACW-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000000000000100110000000010000100110011101110110100010011111000010001000011101101111011110111111000000000000000000000000000 +84.1 0.096634 +90.2 0.037752 +91.1 9.657648 +92.1 1.720128 +93.5 0.009078 +95.2 0.016406 +103.1 0.041959 +103.8 0.006327 +105.1 0.175026 +106 0.022263 +107.1 1.414604 +115.1 0.013095 +116 0.014629 +116.9 0.011688 +118 0.391415 +119.1 0.762679 +120.1 100 +121 0.065616 +129.1 0.033678 +131.1 0.165263 +133.1 0.35801 +135.1 0.555541 +136 0.005483 +147.1 0.23388 +149.1 0.05013 +155.2 0.0058 +157 0.006302 +159.2 0.005307 +165.1 0.005607 +170 0.030561 +178.1 0.897241 +181.9 0.005743 +184.9 0.003999 +196.1 0.007827 +197.1 0.038485 +210.1 1.598743 +212.1 3.808268 +225.2 0.222501 +226.1 0.075598 +228.8 0.005848 +231.2 0.007214 +304.2 1.464987 + +# SampleName = Triadimefon +# InChI = InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 +# InChIKey = WURBVZBTWMNKQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -100.38043200000857 +# MSLevel = MS2 +# IonizedPrecursorMass = 294 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000001011010110010001000010111100000100010010110001001110111100000010010001111000111010101111111111000000000000000000000000000 +57.2 0.168792 +70.2 0.024953 +71.2 0.03257 +82.1 0.066684 +83.1 0.101665 +85.1 0.196689 +87.1 0.998467 +88.2 0.017399 +89.6 0.005549 +91.2 0.062405 +93.2 0.051537 +94.1 0.102901 +97.1 0.05739 +101 0.017504 +103.1 0.300219 +105.2 0.030361 +107.1 0.038159 +110 0.126849 +111.1 0.152146 +113.1 0.206929 +114.1 0.548526 +115.1 46.857138 +116.1 0.04335 +117 0.125269 +119 0.020169 +120.1 0.092708 +121 0.070739 +124.1 0.021471 +125.1 0.088815 +127 0.210858 +129 7.089486 +130.1 0.026356 +131.1 0.050227 +132.9 0.257255 +133.6 0.009892 +135.1 0.00657 +137 0.053374 +137.6 0.032823 +140.3 0.004986 +141 7.742691 +142 0.05097 +143.1 0.016243 +143.8 0.032031 +146.1 0.003208 +149 0.055119 +153.1 0.019108 +155 4.087387 +157 0.024731 +157.8 0.037586 +161.1 0.6692 +162.9 0.064977 +166.1 0.00793 +167.1 1.183646 +169 0.727143 +171.3 0.037064 +179 0.169741 +181.1 0.166079 +183.1 0.059719 +184 0.015785 +185.1 0.022484 +186.3 0.015407 +187.1 0.016291 +188.8 0.006341 +190.1 0.218227 +193 0.014527 +194.1 0.0327 +195.1 0.035261 +196.2 0.118108 +197.1 100 +198.1 0.300919 +205.1 0.062628 +207.1 0.215136 +210.1 0.072647 +213.2 0.014577 +220.1 0.029827 +221.9 0.008037 +223.4 0.047648 +224.2 0.066412 +225.1 7.818819 +226 0.030282 +227.1 0.017285 +238 0.19829 +243.2 0.013141 +251.1 0.025378 +262.1 0.030081 +266 0.026339 +276.1 0.003672 +276.8 0.088909 +293.3 0.031343 +294.1 0.542423 +331.4 0.003075 +338.6 0.017246 + +# SampleName = N6-Methyl-2'-deoxyadenosine +# InChI = InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1 +# InChIKey = DYSDOYRQWBDGQQ-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76534000001038 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110110100011111001110010011000111100001001110011111011101011100111010101111011111111111000000000000000000000000000 +81.2 0.006942 +92 0.021049 +94.1 0.257194 +96 0.030287 +99.1 0.025925 +105 0.035815 +106.1 0.028464 +109 0.003647 +112.1 0.036547 +117.1 0.621992 +118.1 0.005669 +121 0.012226 +123 0.107614 +131 0.004099 +132.1 0.017191 +133 0.026067 +134 0.00664 +135 0.027381 +148 0.00472 +149.3 0.05991 +150.1 100 +151 0.09959 +152.3 0.043057 +158.9 0.009272 +162.1 0.037488 +163.1 0.017285 +167.4 0.002268 +169.1 0.04091 +184 0.037612 +185 0.024826 +188.2 0.008398 +196.1 0.037643 +220.6 0.004501 +222 0.254587 +224 0.03692 +231 0.010242 +233 0.015409 +234.1 0.132681 +235.1 0.124598 +248 0.0182 +265.1 0.242703 +266.1 0.375154 +267 0.003654 + +# SampleName = Sulindac +# InChI = InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- +# InChIKey = MLKXDPUZXIRXEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -95.51962400001912 +# MSLevel = MS2 +# IonizedPrecursorMass = 357 +# NumPeaks = 156 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000011000000011100100100000100100001000001100001001001011011010000100010000001111000001010100100001110111000110101101111000000000000000000000000000 +102 0.029846 +107.1 0.19887 +109 0.014477 +114.1 0.015823 +121 0.030314 +122.1 0.066581 +123 0.11205 +125.1 0.060154 +129.1 0.003731 +131 0.033498 +133 0.082166 +133.9 0.044775 +135 0.071034 +136.1 0.085438 +137.1 0.098162 +141 0.067035 +142 0.027799 +145 0.042513 +146 0.060262 +147 0.050416 +148.9 0.086055 +151.1 0.118118 +152.1 0.131907 +153 0.408136 +159.1 0.168117 +161.1 0.313481 +162.1 0.091356 +163.1 0.263039 +165.1 0.063552 +167 0.029009 +168.1 0.019693 +171.1 0.024217 +172 0.073509 +173.1 0.184516 +177 0.247187 +178 0.125171 +187.1 0.060854 +189.1 0.15446 +191.1 0.05552 +192.9 0.037094 +197.1 0.016106 +199.1 0.125105 +201.1 0.031293 +203.1 0.030907 +205.1 0.102336 +209.3 0.010379 +211 0.030493 +213.1 0.060608 +215.1 0.306043 +216 0.050033 +217.2 0.042118 +219.1 0.008216 +220 0.09983 +221.1 0.352 +222 0.264084 +222.9 0.066659 +224.2 0.038901 +224.9 0.015551 +227 0.036222 +228 0.03588 +229.1 0.064683 +230.1 0.080077 +231.1 0.021859 +232.1 0.017165 +233.1 47.846011 +234.1 15.655421 +235.1 6.883473 +236.1 0.321266 +237.1 0.238078 +238.2 0.194389 +239.2 0.015713 +243 0.010681 +244.1 0.070441 +245.1 0.142319 +246.1 0.29276 +247.1 10.528681 +248.1 84.126503 +249.1 4.305353 +250.1 4.443974 +251.1 0.349608 +253.2 0.064595 +254.2 0.045664 +254.8 0.018159 +258 0.084863 +259 0.125835 +260.2 0.06359 +261.1 0.150898 +262.2 0.176655 +263.1 1.582978 +264.1 2.48413 +265.1 1.953552 +266.2 0.407292 +267.3 0.178871 +269.3 0.258986 +271.2 0.026982 +273 0.077082 +274.2 0.08732 +275.1 0.215274 +276.1 1.642211 +277 0.390214 +278 0.400535 +279.1 1.674201 +280.1 15.909957 +281.1 1.826253 +282 3.436884 +283.1 0.473571 +291.1 0.348725 +292.1 0.516682 +293.1 1.151371 +294.1 17.681827 +295.1 7.966479 +296.1 12.236084 +297.1 35.310622 +298.1 2.40161 +299.4 0.022868 +300 0.084889 +302.7 0.023589 +304.1 0.008306 +305.1 0.04097 +306.1 0.143092 +307 0.128319 +307.9 0.019654 +309.1 0.576521 +310.2 0.23967 +311.1 12.113111 +312 0.084513 +313.1 13.226821 +314.1 0.058621 +315.1 0.048257 +316.2 0.009433 +320.1 0.109215 +321.3 0.154315 +322.1 2.394747 +323.1 0.004302 +324.1 3.995874 +325.1 0.064862 +326.4 0.007465 +327.2 0.00932 +337.1 0.023857 +338 0.05314 +339.1 8.876738 +340.1 100 +341.1 0.173351 +342.1 16.655092 +343.4 0.069804 +348.4 0.008047 +356 0.008128 +357.1 1.128191 +383.7 0.006303 +387.3 0.04548 +390.1 0.313478 +391 3.907703 +392.1 0.717956 +393.3 0.151873 +401.9 0.006124 +409.9 0.015889 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -102.9672759999869 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +69.2 0.004404 +70.2 0.010086 +71 0.004063 +74.2 0.002958 +82.1 0.006326 +91 0.02668 +94 0.017569 +95.1 0.086968 +96.1 0.019344 +97 0.026651 +98 0.010434 +99 0.05681 +101 0.055763 +106 0.013818 +111.4 0.048417 +112.1 100 +112.1 0.000325 +113 0.075 +114.4 0.012138 +115.6 0.013779 +121.1 0.003722 +122.9 0.022959 +124.9 0.017368 +127.2 0.007362 +129.4 0.006787 +130.1 0.005048 +137 0.013685 +140 0.00391 +140.9 0.003816 +149.1 0.00771 +150.1 0.00561 +152.1 0.004921 +153.1 0.01623 +155 0.038074 +156 0.019845 +159.2 0.003946 +163 0.006842 +166 0.009163 +166.9 0.029658 +169.9 0.004437 +172.2 0.025016 +174.3 0.011601 +179.1 0.002175 +179.9 0.004336 +183.1 0.031179 +184.2 0.007902 +185.1 0.006069 +193.2 0.00274 +194.1 0.2883 +195.1 0.10481 +211.2 0.070192 +212.1 1.677992 +213 0.266229 +214 0.005077 +232.2 0.003631 +257.1 0.010688 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +58.1 0.015381 +66.8 0.003116 +80 0.017341 +84.2 0.130718 +85.1 0.241397 +94.1 0.046234 +95 0.009482 +107.1 0.026761 +109.1 0.0082 +112.1 0.028866 +113.1 0.009739 +119.1 0.200082 +120.9 0.013228 +131.9 0.02058 +133 0.020132 +135.1 0.094902 +136.1 60.280207 +136.1 0.000268 +137 0.118952 +138.6 0.016861 +145.1 0.020752 +146.1 0.007937 +147.4 0.025745 +148.1 34.299591 +148.1 0.000268 +150 0.017775 +158.1 0.138671 +159 0.399954 +160.1 0.082559 +161.1 0.054203 +163.1 0.007151 +164.1 0.006411 +165.1 0.013388 +170.4 0.004942 +173.2 0.258594 +175.1 0.710276 +178.7 0.010425 +183.6 0.005588 +185.1 13.041255 +187 0.184344 +191.1 0.036878 +192 0.014137 +192.9 0.003818 +199.9 0.026021 +201.2 0.104906 +202.1 0.000268 +202.1 100 +203.1 0.265496 +205.1 0.005486 +220.1 3.289033 +221 0.007382 +222 0.006846 +233.7 0.022001 +264.6 0.045161 + +# SampleName = Ribostamycin +# InChI = InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-/m1/s1 +# InChIKey = NSKGQURZWSPSBC-DLBSIDPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +146.1 5.899448 +161 13.891311 +163 100 +205.2 10.287707 +239.2 3.574542 +241.2 10.723627 +275.1 11.88608 +293.2 2.906132 +293.2 16.797443 +295.1 82.999128 +295.1 2.906132 +296.2 18.337693 +323.1 28.073235 +323.1 2.906132 +324.4 9.183377 +455.1 10.055217 +456.2 46.498111 + +# SampleName = Methoxamine +# InChI = InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 +# InChIKey = WJAJPNHVVFWKKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.11940399996047 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000010001010000000000000000110000000010001100010000000101011010111110001111111111000000000000000000000000000 +40.9 0.00285 +50.1 0.024934 +56.1 0.049868 +57.1 0.012823 +68.8 0.008549 +69.3 0.019947 +74 0.113984 +81.1 0.036332 +83.1 0.013536 +84.8 0.004274 +88.9 0.033483 +91.3 0.033483 +93 0.038469 +95.3 0.069815 +98.7 0.005699 +104.6 0.010686 +104.9 0.047731 +107 0.132506 +108.4 0.004987 +109.1 0.076227 +111 0.004987 +112.3 0.00285 +113.1 0.032058 +115.7 0.004987 +117.2 0.10116 +118 0.009261 +119 0.105435 +121.3 1.413397 +123 0.123245 +124.3 0.038469 +126.7 0.007836 +129.1 0.013536 +130 0.275698 +131 0.866988 +132.1 0.11897 +132.9 0.040607 +134.1 0.047018 +135.1 1.062898 +135.9 0.043456 +137.1 0.746593 +138.2 0.755142 +144.1 0.051293 +145.2 0.054142 +146.5 0.12182 +147 4.436101 +148.3 0.106147 +149.3 0.815696 +150.3 0.019235 +151.2 0.025646 +151.9 0.010686 +153.2 0.419602 +159 0.112559 +160.3 0.00285 +161.6 0.091187 +162.2 15.251013 +163.2 3.397425 +164.3 0.407492 +165.3 0.455935 +166.2 0.005699 +167.3 0.007836 +170.1 0.004987 +175.1 0.01496 +177.3 1.208939 +179.2 12.649336 +180.2 0.432426 +194.3 100 +195.2 1.302263 +212.3 0.834218 + +# SampleName = a-Methylserine +# InChI = InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) +# InChIKey = CDUUKBXTEOFITR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.51914799999281 +# MSLevel = MS2 +# IonizedPrecursorMass = 120 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000011001000010000001100000010100101111111110010000000000000000000000000000 +42.1 55 +56.1 100 +57.1 60 +58.8 15 +74 35 + +# SampleName = 5-Methylcytosine +# InChI = InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) +# InChIKey = LRSASMSXMSNRBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.18784399999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 126 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000010010000000000000000000001111010000000000000000111000000100010100001011110001100010100010100110000101100001110110111000000000000000000000000000 +53.8 3.872054 +55 1.346801 +55.9 11.279461 +66.2 0.841751 +69.3 1.010101 +71 3.030303 +76.7 1.346801 +78.9 1.010101 +81.1 41.245791 +82 17.508418 +83.1 49.158249 +94 1.851852 +108.2 33.838384 +109.2 100 +126.2 39.56229 + +# SampleName = 3-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 +# InChIKey = FSASIHFSFGAIJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.42122399997697 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110011100000001001010010001000000100000001110000000000101010000101000101100001010111101000000000000000000000000000 +40.9 4.109589 +42.2 7.077626 +45 8.447489 +53.9 2.054795 +55.2 20.776256 +56.9 2.054795 +58.1 1.826484 +58.9 1.598174 +60.7 0.913242 +66.1 1.141553 +67.2 4.56621 +68.3 13.47032 +69 33.789954 +72.8 5.022831 +77.1 1.826484 +79 12.100457 +81.1 16.666667 +82.3 45.890411 +86.1 6.164384 +91 2.739726 +92.1 15.753425 +93.2 7.762557 +94 7.305936 +96.3 38.584475 +105.8 20.776256 +107.3 4.794521 +107.9 100 +109 16.666667 +119.1 3.196347 +121.1 2.283105 +123 31.050228 +131.2 0.684932 +133.2 17.351598 +133.9 2.283105 +135.2 10.502283 +150.4 25.342466 + +# SampleName = 3-Hydroxykynurenine +# InChI = InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) +# InChIKey = VCKPUUFAIGNJHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.98286399999233 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001110000000011001100011101100110111010101110111111011111000000000000000000000000000 +46 6.526316 +57.1 0.947368 +63.2 0.736842 +73.2 1.684211 +73.8 5.263158 +78 1.052632 +80.8 1.473684 +83.4 0.631579 +85.4 0.315789 +88.9 1.894737 +90 1.894737 +97.4 0.736842 +98.9 6.947368 +102.3 0.947368 +105.1 57.368421 +105.9 16.210526 +108.1 0.421053 +108.9 0.631579 +110.1 98.631579 +112.1 0.526316 +116.2 0.947368 +117 0.631579 +118 1.263158 +119.9 2.105263 +121.2 0.842105 +124.1 96.736842 +131.2 0.210526 +133.1 5.157895 +134.3 0.736842 +135.3 0.421053 +136.1 8.736842 +138.2 2.210526 +142.9 0.526316 +147.1 4.526316 +147.4 1.263158 +149.1 1.263158 +151.1 0.736842 +152.1 29.684211 +156.9 0.631579 +158.2 0.315789 +161.1 4.526316 +162.3 51.263158 +163.1 2.947368 +163.9 1.684211 +165.3 2.631579 +166.1 36.210526 +172.3 1.578947 +175.3 2.526316 +179 6.421053 +180.1 100 +190.1 30.631579 +193.3 14 +206.9 0.631579 +208.1 99.684211 +225.5 4.947368 + +# SampleName = Histamine +# InChI = InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) +# InChIKey = NTYJJOPFIAHURM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.92328799999416 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010110111000001000001000100010000001100000101110000000010000011000101001101101011010011001000000000000000000000000000 +41 2.32692 +54.2 0.460451 +54.9 0.189114 +55.9 0.534452 +67.1 2.951817 +68 42.978129 +69.1 0.131557 +78 0.814011 +80.3 0.222003 +81 1.471797 +82.2 5.706298 +83.1 13.402401 +86.2 0.230225 +93.2 0.090446 +95.1 100 +96 0.115113 +112.3 0.805789 +349.8 0.016445 + +# SampleName = 4-METHYL-5-THIAZOLEETHANOL +# InChI = InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 +# InChIKey = BKAWJIRCKVUVED-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -47.76090799998656 +# MSLevel = MS2 +# IonizedPrecursorMass = 144 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001110000100000001000000010001100100010101100001000001000011100001001001001011100111011000000000000000000000000000 +39.1 0.076839 +41.1 0.054885 +42.2 0.488474 +45.2 0.378705 +47.1 0.076839 +53.2 0.417124 +54.2 0.203074 +55.1 1.915477 +59.1 1.289791 +61.1 0.082327 +61.9 0.076839 +65.1 5.976948 +66.2 0.197585 +66.8 0.290889 +68.2 0.680571 +69.3 1.383095 +70 0.50494 +70.9 11.333699 +71.9 7.974753 +72.9 0.653128 +77.9 0.532382 +79.3 0.219539 +80 10.39517 +81.2 1.267838 +82.2 0.422613 +83.9 0.631175 +85.1 6.328211 +86.2 6.070252 +87 0.340285 +90.9 0.016465 +92.8 0.043908 +95.1 0.109769 +96.1 1.04281 +97.2 1.383095 +98 2.793633 +98.9 3.880351 +99.7 0.07135 +110.8 0.120746 +112.2 58.035126 +113.2 100 +114.4 0.729967 +126.2 8.682766 +144.1 1.339188 + +# SampleName = Eflornithine +# InChI = InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) +# InChIKey = VLCYCQAOQCDTCN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.96006399998669 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000001000000000000000101000001100010000100010010001100000100011001000010010001100100001100101111111010010000000000000000000000000000 +40.9 1.108269 +42 1.108269 +43.2 1.108269 +46.6 1.023018 +48 0.767263 +51.2 3.836317 +53.1 10.315431 +54 1.875533 +59 3.154305 +66.1 2.472293 +67 2.813299 +68.2 10.571185 +69.2 38.448423 +70.2 38.618926 +71.8 1.108269 +73.1 51.491901 +76.8 4.688832 +78 20.630861 +80.1 100 +83 2.216539 +85.1 2.728048 +91.1 1.023018 +95.7 0.341006 +98.2 4.00682 +98.4 0.511509 +100 25.660699 +102.8 0.767263 +118 2.472293 +119 1.70503 +120.3 74.509804 + +# SampleName = Methylene blue +# InChI = InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 +# InChIKey = RBTBFTRPCNLSDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.8709960907113 +# MSLevel = MS2 +# IonizedPrecursorMass = 285 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000100000000000000010000000010000001000110100001000010010001000000100000001110010000000101010001101100111000001010111101000000000000000000000000000 +50.3 0.085113 +83.4 0.038688 +86.1 0.092851 +98.7 0.0619 +101.8 0.03095 +109 0.015475 +115.3 0.054163 +123.2 0.069638 +149.4 0.03095 +151.6 0.015475 +161.3 0.595791 +181.1 0.092851 +189.1 0.015475 +195.5 0.03095 +226.9 0.03095 +228.2 0.100588 +236.5 0.023213 +240.3 0.758279 +241.2 1.005881 +252.8 0.0619 +253.5 0.100588 +267.6 0.069638 +268.2 7.017951 +269.5 4.232436 +284.5 100 + +# SampleName = Imidazole-4-acetate +# InChI = InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) +# InChIKey = PRJKNHOMHKJCEJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 127 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010100010000000000001100000010000001100000001111001000011000010100101000101100111101011011000000000000000000000000000 +43.1 0.144183 +54.1 1.41675 +55.2 0.10657 +67 0.150451 +69.1 0.112839 +70.8 0.119107 +76.9 0.05015 +78.8 0.194333 +79.4 0.056419 +81.1 100 +82.3 0.783601 +83.1 0.075226 +95.3 0.062688 +109.1 0.100301 +111.9 0.018806 +127.1 0.175527 + +# SampleName = Isonicotinate +# InChI = InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H +# InChIKey = TWBYWOBDOCUKOW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +27.8 8.235294 +40.9 2.352941 +44.8 42.352941 +53 20 +77.9 38.823529 +79.3 37.647059 +80 100 +96.1 47.058824 +123.8 8.235294 + +# SampleName = 6-Mercaptopurine +# InChI = InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = GLVAUDGFNGKCSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -22.943127999980106 +# MSLevel = MS2 +# IonizedPrecursorMass = 153 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000010000010000110000000001010111010000100000001010010001000000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +59.1 0.721785 +62.8 3.805774 +72.8 1.246719 +73.9 2.165354 +77 2.034121 +89 1.049869 +90 2.362205 +100.4 0.459318 +118 3.740157 +121.2 6.75853 +135 6.364829 +136 100 +153 27.099738 + +# SampleName = Isonicotinate +# InChI = InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H +# InChIKey = TWBYWOBDOCUKOW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +44.9 33.480176 +53.3 4.405286 +77.9 8.370044 +78.8 12.77533 +80.1 100 +95.9 50.220264 +106.5 1.762115 +124.1 42.290749 + +# SampleName = L-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 +# InChIKey = JDHILDINMRGULE-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +40.2 0.058789 +56.9 0.035273 +68 0.681952 +69.1 0.164609 +69.8 0.094062 +70.2 0.070547 +73.2 0.141093 +78.7 0.058789 +80 0.223398 +80.8 0.117578 +81.2 0.129336 +82.3 0.411523 +83.3 4.420929 +85.2 2.12816 +88.9 0.023516 +90.8 0.293945 +92.2 0.094062 +93 0.470312 +94.9 2.65726 +96 79.670782 +97 21.081717 +99.4 0.058789 +107 1.175779 +109.3 95.273369 +109.8 0.035273 +110.5 0.117578 +120.8 0.446796 +124.3 0.282187 +125.1 6.784245 +126.2 30.711346 +134 0.070547 +135.3 0.470312 +139.1 0.047031 +141 0.235156 +152 0.458554 +153.2 6.219871 +170.3 100 + +# SampleName = L-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 +# InChIKey = JDHILDINMRGULE-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +41 0.14988 +42.2 0.059952 +43.8 0.127398 +44.4 0.014988 +55.3 0.22482 +56 0.831835 +57.7 0.059952 +65.2 0.18735 +67 0.464628 +68 3.619604 +68.8 0.22482 +70 0.307254 +72 0.044964 +74.3 0.052458 +76.6 0.044964 +79.1 0.119904 +79.9 0.44964 +81 1.483813 +82 1.318945 +83.1 5.860312 +85.1 0.457134 +91 0.179856 +93.2 0.554556 +95.1 19.401978 +96 100 +97.2 13.511691 +105.8 0.022482 +107.3 1.064149 +109.2 31.654676 +111.3 0.179856 +112 0.03747 +123.2 0.14988 +123.9 0.134892 +125 2.90018 +126.1 1.461331 +133.9 0.052458 +134.8 0.532074 +141.2 0.179856 +152.6 0.104916 +153 1.041667 +170 1.296463 + +# SampleName = Isonicotinamide +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) +# InChIKey = VFQXVTODMYMSMJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000001000000010000010000000000010000001000110000000000000010000101000101100101010011111000000000000000000000000000 +43.9 0.083998 +53.1 3.065939 +62.1 0.050399 +68.1 0.461991 +74 0.100798 +78.1 10.718186 +79 4.157917 +80 100 +91.9 0.369593 +95 16.320874 +95.9 4.577908 +104.9 0.49559 +106 1.00798 +122.4 0.092398 +123.2 17.622848 + +# SampleName = D-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1 +# InChIKey = JDHILDINMRGULE-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +82.8 0.029975 +97.3 0.064232 +109.2 0.73224 +112 0.012846 +124.1 5.789406 +126.3 0.171284 +134.1 0.021411 +135.4 0.068514 +152.2 0.137027 +153 0.950627 +170.3 100 + +# SampleName = Kynurenine +# InChI = InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 +# InChIKey = YGPSJZOEDVAXAB-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 209 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001100000000011001000011101100100101010101110111111011111000000000000000000000000000 +68.9 5.945946 +72.2 8.288288 +73.9 12.072072 +75.1 2.162162 +80.8 0.720721 +84.8 1.441441 +88.1 4.324324 +88.3 1.801802 +90.9 0.900901 +92.3 0.720721 +94.1 100 +99 24.144144 +100 34.414414 +102.2 2.522523 +105 1.801802 +108.8 1.261261 +112 3.423423 +113.1 1.621622 +114.4 6.126126 +116.4 1.441441 +118 4.684685 +118.3 5.405405 +120.1 28.288288 +120.8 1.801802 +122.5 0.900901 +123.2 5.945946 +128.9 7.027027 +131.3 1.261261 +132.4 1.441441 +133.2 0.36036 +135.9 54.234234 +137.8 0.720721 +145 2.522523 +146.2 70.45045 +150.2 31.711712 +157.1 1.621622 +163.2 8.828829 +164.1 11.171171 +174.3 33.693694 +177.2 1.441441 +188.3 2.342342 +192.5 65.045045 +209.2 9.009009 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +39 0.011173 +41.2 0.031657 +42.3 0.029795 +42.8 0.050279 +43.9 0.10987 +55 0.137803 +56.2 0.441341 +59.2 0.048417 +65.1 0.530726 +67.2 0.065177 +68 0.657356 +69.2 0.070764 +70 0.007449 +71 0.065177 +73.1 0.022346 +74.3 0.007449 +76.3 0.013035 +76.9 0.007449 +79 0.035382 +80.9 0.03352 +82.1 0.013035 +83 0.111732 +85.2 0.048417 +90.2 0.089385 +91 100 +92.4 0.009311 +95.1 0.009311 +97.3 0.09311 +97.9 0.014898 +101 0.007449 +103.1 0.031657 +105.1 0.018622 +106.9 0.029795 +111.6 0.011173 +115.2 0.020484 +116.1 0.037244 +117.3 0.07635 +119 0.011173 +120.2 0.022346 +120.4 0.009311 +125 0.01676 +127.1 0.119181 +128 0.528864 +129 0.188082 +129.8 0.055866 +130.4 0.01676 +140.2 0.013035 +141.4 0.011173 +142.3 0.011173 +143 0.037244 +144.1 0.147114 +145.3 0.063315 +154.8 0.007449 + +# SampleName = 4-Methylpyrazole +# InChI = InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) +# InChIKey = RIKMMFOAQPJVMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 83 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000000000000000100000001110100000000000010000101000101100001000111001000000000000000000000000000 +28.1 11.764706 +40 17.647059 +41.1 31.372549 +41.9 45.098039 +54.2 13.72549 +56.6 9.803922 +67 100 +68.1 70.588235 +83.2 15.686275 + +# SampleName = a-Lipoamide +# InChI = InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) +# InChIKey = FCCDDURTIIUXBY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.7820999999833 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000010000000000000000000001000000100000000000000000000000100000000001001010000101110001000000010000011100001111000101011011000011100000001001101011100010011000000000000000000000000000 +40.4 6.666667 +42.8 24.444444 +46.2 17.777778 +55.4 26.666667 +57.3 22.222222 +59.1 26.666667 +67.1 40 +68.8 31.111111 +69.9 26.666667 +73 11.111111 +77.3 15.555556 +79.3 35.555556 +79.8 15.555556 +81 42.222222 +82.8 11.111111 +85.1 26.666667 +87.7 17.777778 +90.9 53.333333 +93.1 42.222222 +95.4 31.111111 +99.1 13.333333 +101.1 100 +104.9 46.666667 +106.4 13.333333 +107.4 15.555556 +108.9 6.666667 +114.8 11.111111 +117.3 6.666667 +118.8 11.111111 +119.3 15.555556 +126.8 17.777778 +128.2 15.555556 +142.3 8.888889 +143.4 17.777778 +145.9 11.111111 + +# SampleName = a-Lipoamide +# InChI = InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) +# InChIKey = FCCDDURTIIUXBY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -66.7820999999833 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000010000000000000000000001000000100000000000000000000000100000000001001010000101110001000000010000011100001111000101011011000011100000001001101011100010011000000000000000000000000000 +45.8 2.376238 +68.3 0.49505 +71.4 0.49505 +73.9 0.891089 +78 38.019802 +79.6 0.891089 +82.9 0.891089 +83.4 0.39604 +87.1 0.891089 +88.4 0.891089 +90.1 2.673267 +90.9 3.663366 +96.1 0.39604 +98.9 1.089109 +100.9 2.178218 +105.2 0.49505 +106.2 1.683168 +109.9 2.079208 +113 1.386139 +115.2 2.475248 +118.2 2.277228 +124.1 1.386139 +127 1.881188 +129.2 5.148515 +130.9 0.49505 +133.1 1.485149 +135 0.49505 +138.2 3.663366 +138.9 0.891089 +142 4.752475 +146.2 3.861386 +152.2 5.346535 +155.9 4.158416 +157.3 6.534653 +160.7 1.287129 +171.2 8.811881 +174.4 8.019802 +176.4 0.49505 +188.8 6.831683 +189.2 100 +192.3 0.39604 +206.2 50.594059 +207 0.49505 +263.4 1.287129 +264.3 0.49505 + +# SampleName = 4,4'-Methylene bis(o-chloroaniline) +# InChI = InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 +# InChIKey = IBOFVQJTBBUKMU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.029743999975835 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000100000000010010000010111000000101100101100011010011101000000000000000000000000000 +64.9 0.160707 +71 0.321414 +72.3 0.241061 +85.4 0.100442 +85.9 0.080354 +97.1 0.281237 +104 0.160707 +106.3 0.080354 +110.8 0.12053 +121.1 0.401768 +123.2 0.301326 +124 0.12053 +127.1 0.060265 +129.2 0.180796 +130.3 1.185215 +136.6 0.080354 +137.4 0.180796 +140 1.486541 +156.2 1.62716 +168 0.080354 +170.9 0.040177 +179.1 0.12053 +185.4 0.301326 +195.1 0.401768 +196.1 0.080354 +207.4 0.180796 +231.1 7.894737 +250.4 0.301326 +267.3 100 + +# SampleName = 4,4'-Methylene bis(o-chloroaniline) +# InChI = InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 +# InChIKey = IBOFVQJTBBUKMU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.029743999975835 +# MSLevel = MS2 +# IonizedPrecursorMass = 267 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000100000000010010000010111000000101100101100011010011101000000000000000000000000000 +64.7 2.077151 +77.2 26.409496 +77.8 5.04451 +78.9 2.670623 +80.3 2.077151 +89.2 1.48368 +92.2 5.934718 +101.8 1.48368 +104.1 69.436202 +105.1 2.670623 +112.9 3.264095 +114.9 6.824926 +116.4 1.186944 +117.5 0.890208 +127.2 3.857567 +128.2 2.077151 +140.2 71.810089 +141.1 6.52819 +141.5 2.967359 +143 2.670623 +151.2 26.11276 +152.3 7.418398 +153.2 5.341246 +154.1 5.04451 +164.2 2.373887 +167.2 24.62908 +168.3 25.519288 +169.3 6.824926 +177.3 3.857567 +178 19.287834 +179.3 8.308605 +180.2 26.706231 +180.9 3.857567 +193 2.967359 +193.2 2.670623 +194.2 7.715134 +195.3 100 +195.9 2.967359 +214.2 5.637982 +216.5 2.077151 +229.1 3.560831 +231.3 3.560831 + +# SampleName = Methysergide +# InChI = InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 +# InChIKey = KPJZHOPZRAFDTN-ZRGWGRIASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -217.60310399997707 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001001111101111011110011001010000011101101100111001011111111111000000000000000000000000000 +44 10.434783 +153.3 5.217391 +167.2 3.478261 +181.1 25.217391 +182.3 7.826087 +193.3 6.956522 +194.3 100 +196.1 21.73913 +204.4 13.913043 +205.5 29.565217 +206.3 17.391304 +207.1 49.565217 +208.1 12.173913 +211.3 18.26087 +220.4 7.826087 +221.3 72.173913 +222.3 91.304348 +235.2 7.826087 + +# SampleName = Metaraminol +# InChI = InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1 +# InChIKey = WXFIGDLSSYIKKV-RCOVLWMOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000000000010000000000000000110000000010001100010000000100011000101110001111111111000000000000000000000000000 +41.3 2.183406 +43 12.663755 +44.9 15.720524 +52.7 1.746725 +55.4 3.49345 +65.2 13.973799 +77 100 +77.7 1.310044 +79.1 52.838428 +81 6.113537 +89.1 5.240175 +91.2 13.537118 +91.7 4.803493 +94.3 17.030568 +103.3 25.764192 +105 12.227074 +105.9 2.183406 +107.4 14.41048 +108.9 3.930131 +115.3 10.043668 +116.8 3.056769 +118.6 3.49345 +119.9 1.746725 +134 6.113537 +135.8 2.183406 + +# SampleName = Mecamylamine +# InChI = InChI=1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 +# InChIKey = IMYZQPCYWPFTAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -174.67567199997802 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001101001000000001001000100010100010000011000100000001000001111100011010110101000000000000000000000000000 +32.3 0.933852 +45 0.80415 +49.9 0.324254 +57 0.168612 +60.9 0.103761 +62.8 0.116732 +67 1.478599 +69.1 0.337224 +71.1 0.285344 +73.3 0.428016 +74.9 0.129702 +76.8 0.064851 +79.3 0.259403 +81.2 100 +85.8 0.064851 +89 7.626459 +95.1 7.003891 +100.8 0.090791 +106.1 0.090791 +106.9 0.363165 +109 2.127108 +113.9 0.064851 +119.3 0.155642 +123.3 0.492866 +131.8 0.168612 +133.2 0.622568 +135.9 1.128405 +137.2 91.880674 +139.4 0.064851 +150.2 1.037613 +151.2 1.297017 +168.2 5.966278 + +# SampleName = Nw-Methyltryptamine +# InChI = InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 +# InChIKey = NCIKQJBVUNUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000110010001101001000110011000001100110100110010000010000011000101001101101011010111101000000000000000000000000000 +44.1 0.051124 +57.9 0.006597 +61.4 0.012094 +71.2 0.001649 +73.8 0.003298 +78.3 0.006047 +78.8 0.004948 +83.1 0.015392 +88.2 0.003848 +98.8 0.008796 +101.7 0.003848 +102.8 0.002199 +106.8 0.010994 +111.6 0.003848 +115.1 0.101699 +116.9 0.055522 +118.1 0.425485 +121 0.008246 +124.9 0.008796 +126.7 0.003298 +127.2 0.011544 +128.9 0.003848 +129.9 0.016492 +131.9 8.952779 +139 0.024188 +140.4 0.011544 +141.2 0.05882 +142.9 0.057171 +144.1 36.381727 +157.6 0.035732 +158 0.384806 +175.2 100 +193.2 0.008796 + +# SampleName = Methysergide +# InChI = InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 +# InChIKey = KPJZHOPZRAFDTN-ZRGWGRIASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -217.60310399997707 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001001111101111011110011001010000011101101100111001011111111111000000000000000000000000000 +103.1 1.004464 +130.1 0.223214 +173.2 0.669643 +174.3 2.678571 +189 0.334821 +192.2 0.223214 +197.4 0.279018 +207.9 0.446429 +211.6 0.948661 +214.2 0.279018 +222.2 5.357143 +224.9 0.167411 +237.3 2.511161 +247.4 0.334821 +251.4 0.167411 +253.3 0.279018 +290.4 0.223214 +293.4 1.897321 +311.7 10.379464 +323.4 1.004464 +336.5 0.613839 +337.5 0.390625 +354.6 100 + +# SampleName = N6-Methyl-2'-deoxyadenosine +# InChI = InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1 +# InChIKey = DYSDOYRQWBDGQQ-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.76534000001038 +# MSLevel = MS2 +# IonizedPrecursorMass = 266 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110110100011111001110010011000111100001001110011111011101011100111010101111011111111111000000000000000000000000000 +49.9 0.014453 +54.4 0.012388 +57.2 0.068135 +68.1 0.045424 +69.3 0.078459 +71.1 0.458365 +72.9 0.512048 +74.9 0.030971 +81.1 0.123882 +83.5 0.006194 +85.1 0.189953 +89 0.010324 +96.6 0.006194 +99 2.205108 +100.8 0.024776 +104.8 0.018582 +107 0.012388 +111.3 0.090847 +115.1 0.030971 +117.2 13.821155 +120 0.028906 +123.2 0.39023 +127.2 0.049553 +128.9 0.039229 +129.4 0.026841 +130.7 0.022712 +134.8 0.018582 +137.3 0.057812 +141.1 0.010324 +142.9 0.026841 +144.1 0.004129 +149.3 0.014453 +150.2 100 +151.3 0.006194 +167.6 0.010324 +173.9 0.037165 +181.2 0.047488 +189.1 0.012388 +192.1 0.004129 +196 0.020647 +213.4 0.014453 +217.1 0.014453 +249.1 0.041294 +266.5 14.180414 + +# SampleName = Mannitol 1-phosphate +# InChI = InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1 +# InChIKey = GACTWZZMVMUKNG-KVTDHHQDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.644690000022365 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +45.6 9.375 +56.8 31.25 +62.9 56.25 +68.7 28.125 +77.2 28.125 +83.1 100 +98.7 15.625 +105.3 15.625 +113.3 9.375 +119.2 15.625 +137.1 18.75 +146.9 9.375 +162.8 9.375 +194.7 37.5 + +# SampleName = Methotrimeprazine +# InChI = InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 +# InChIKey = VRQVVMDWGGWHTJ-CQSZACIVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -168.21038799997723 +# MSLevel = MS2 +# IonizedPrecursorMass = 329 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000011000011000110100001000110110001001000110100001110011100000001011001111100111011011110111111000000000000000000000000000 +58.3 0.444444 +76.3 0.177778 +98.8 0.237037 +100.2 24.474074 +105.1 1.333333 +112.8 0.118519 +121 3.288889 +122.3 0.77037 +149.3 0.296296 +151.8 0.177778 +165.6 0.118519 +175.2 0.414815 +176.3 0.148148 +179.5 0.088889 +180.9 0.059259 +187 1.6 +190.1 0.533333 +191.4 0.088889 +197.3 0.948148 +198.2 2.014815 +201 0.118519 +203.3 0.148148 +207.1 0.355556 +208.2 0.651852 +211.7 0.059259 +213 0.237037 +215.4 0.681481 +220.1 0.148148 +221.4 2.192593 +222.3 3.318519 +225.8 0.266667 +235.2 0.444444 +239.4 0.622222 +240.1 0.681481 +242.2 1.866667 +253.2 1.451852 +254.4 1.155556 +267.4 0.118519 +275.4 0.444444 +284.5 1.155556 +293.6 0.503704 +294 0.088889 +295.5 0.148148 +296.2 0.237037 +311.3 0.207407 +329.7 100 + +# SampleName = 3-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 +# InChIKey = FSASIHFSFGAIJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.42122399997697 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110011100000001001010010001000000100000001110000000000101010000101000101100001010111101000000000000000000000000000 +45.2 0.328176 +50.1 0.140647 +54.8 0.078137 +58.8 0.250039 +68 0.187529 +69.3 0.593843 +71.2 0.187529 +73 12.689483 +74 0.250039 +81.9 0.109392 +83.1 0.187529 +85.9 4.047507 +87.1 0.453196 +88.7 0.109392 +96.2 0.468823 +97.2 0.468823 +100.9 1.203313 +105.3 0.12502 +106.3 0.078137 +107.9 0.250039 +109 1.187686 +115.3 1.437725 +123 1.562744 +131.9 1.515862 +133.2 3.016096 +134.1 0.12502 +150.2 100 + +# SampleName = Muramate +# InChI = InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1 +# InChIKey = MSFSPUZXLOGKHJ-PGYHGBPZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.77788399997235 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111111111110111000000000000000000000000000 +54.1 0.401162 +57.4 0.179831 +71 1.341818 +72 1.258819 +76.1 0.034583 +86.6 0.027666 +89.8 0.414995 +91.5 0.048416 +96.4 0.034583 +98.9 0.131415 +101 0.553327 +102.1 0.034583 +102.8 0.013833 +105.1 13.598008 +108.1 0.062249 +113.3 8.099322 +113.8 0.034583 +122.2 100 +123.2 13.604925 +129.2 0.055333 +131 0.28358 +134.1 0.062249 +137.4 0.0415 +140 0.069166 +141.5 0.048416 +144 0.615576 +146.9 0.027666 +148.2 0.345829 +152.1 0.214414 +153.2 0.055333 +157.1 0.055333 +157.9 0.0415 +163.1 0.055333 +166.3 0.089916 +175.3 0.255914 +176.2 0.221331 +179.1 0.103749 +180.1 0.034583 +184 0.172915 +184.6 0.069166 +187 0.048416 +188.2 0.048416 +189.1 0.145248 +191.4 0.069166 +196.3 0.02075 +198.2 0.082999 +198.5 0.089916 +199.2 0.096832 +202.5 0.089916 +203.2 0.103749 +216.3 0.58791 +217.1 1.653064 +220.2 5.083691 +234.1 2.967215 +235.3 18.875363 +238.3 0.027666 +252.4 14.552497 + +# SampleName = b-Imidazolelactate +# InChI = InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m1/s1 +# InChIKey = ACZFBYCNAVEFLC-RXMQYKEDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.76811599999132 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000001001010100010000001000001100000010000001100000001111001000011000010100101010101110111101011011000000000000000000000000000 +54.4 0.647249 +55.2 1.618123 +55.9 3.236246 +65.8 1.132686 +67.7 0.970874 +68.9 1.294498 +69.3 0.809061 +81.2 16.504854 +82.1 100 +83.4 51.294498 +84 0.970874 +95.1 2.10356 +97.8 0.323625 +111.1 14.401294 + +# SampleName = D-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1 +# InChIKey = JDHILDINMRGULE-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +41.1 1.856148 +41.3 0.541377 +42 1.933488 +43.2 0.464037 +54.1 2.165507 +55.2 1.082753 +56.2 23.588554 +65.1 0.541377 +66.1 4.408353 +67.2 8.275329 +68.1 9.126063 +69.2 3.402939 +70.2 2.242846 +80.1 5.181748 +81.3 100 +82.2 10.672854 +83.2 27.223511 +92.2 0.696056 +93.2 2.010828 +93.9 0.928074 +94.9 6.960557 +96.2 32.714617 +97.3 6.728538 +106.8 2.165507 +108.2 0.309358 +109.1 4.253674 +124.1 1.54679 + +# SampleName = 4-Methylpyrazole +# InChI = InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) +# InChIKey = RIKMMFOAQPJVMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.374191999997606 +# MSLevel = MS2 +# IonizedPrecursorMass = 83 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000000000000000100000001110100000000000010000101000101100001000111001000000000000000000000000000 +35.3 0.019901 +50.1 0.077116 +51.2 0.121894 +56.3 0.022389 +65.2 0.124381 +82 0.032339 +83.2 100 + +# SampleName = Pargyline +# InChI = InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 +# InChIKey = DPWPWRLQFGFJFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.07541599998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 160 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000000000000000000000000110000001000000100000000000100100000010000000000000001000001000101001011010111101000000000000000000000000000 +49.9 0.028547 +56.2 0.077484 +64.3 0.025828 +68.2 0.568213 +69.3 0.008156 +71.2 0.014953 +72.9 0.010875 +75.7 0.019031 +78.1 0.712305 +82.2 0.032625 +83.4 0.04214 +85.2 0.024468 +88.2 0.004078 +90.9 12.667881 +97.3 0.033984 +98.3 0.0435 +100 0.048937 +100.4 0.014953 +102.2 0.028547 +106 0.012234 +106.9 0.040781 +108.3 0.006797 +110.2 0.024468 +111.3 0.024468 +114.3 0.009516 +117.3 0.046218 +117.8 0.023109 +118.6 0.009516 +119.9 0.070687 +124 0.044859 +125.2 0.274591 +128.3 0.06389 +129.1 1.241096 +129.9 0.012234 +131 0.27595 +131.6 0.02175 +140.4 0.012234 +142.1 0.070687 +143.3 2.305476 +144 0.010875 +145.1 0.095155 +158.3 0.025828 +160.2 100 + +# SampleName = 5-Methoxy-N,N-dimethyltryptamine +# InChI = InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 +# InChIKey = ZSTKHSQDNIGFLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.18919599998048 +# MSLevel = MS2 +# IonizedPrecursorMass = 219 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000011000000010110001101001000110001000001110110100110011100000000011001111001111111011110111111000000000000000000000000000 +45.8 0.020227 +56 0.025743 +58.1 100 +61.2 0.009194 +69.2 0.02942 +71.2 0.011033 +72 0.066196 +79.2 0.023904 +81.3 0.038614 +83.4 0.049647 +85.9 0.01471 +86.7 0.005516 +90.9 0.28501 +94.9 0.005516 +98.3 0.011033 +99.8 0.009194 +102.9 0.018388 +104 0.016549 +105.2 0.07539 +107 0.069873 +109.1 0.005516 +111.7 0.011033 +112.3 0.005516 +115.3 0.663798 +116.1 0.132392 +117.2 1.288982 +118.1 0.305237 +118.9 0.068035 +120 0.009194 +120.9 0.057002 +122.7 0.011033 +127.3 0.139747 +128.3 0.055163 +128.8 0.187555 +130 0.43579 +131.1 2.800456 +132.1 0.213298 +133.2 0.33098 +133.8 0.044131 +135.3 0.012871 +140.4 0.011033 +142.3 1.417696 +143.1 5.733304 +144 1.671447 +145.2 0.134231 +146.2 0.457855 +147 0.906517 +148.2 1.402986 +156.4 0.036776 +157.3 0.038614 +157.8 0.239041 +159.1 16.732863 +160.4 0.064357 +162.3 0.044131 +164.2 0.007355 +173.7 1.671447 +174.2 73.460944 +175.4 0.020227 +185 0.003678 +203 0.077229 +219.4 0.128714 + +# SampleName = Phosphocreatine +# InChI = InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) +# InChIKey = DRBBFCLWYRJSJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.083049999978584 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000010000000000000001000000011000000110001001110100101010100000100101010011101000111000101110100010100101111111110010000000000000000000000000000 +67.1 0.009124 +69.2 0.036786 +71.2 0.010401 +86.1 0.418742 +87.1 0.219797 +88 0.006332 +90.1 9.192371 +91.1 0.112588 +93.2 0.023832 +94.2 0.062473 +95.2 0.065163 +97.1 0.006332 +99 0.232139 +104.1 0.00875 +105.1 0.109422 +106.2 0.044259 +107.1 0.070031 +108.9 0.038829 +112 0.094663 +113.2 0.019491 +114.1 100 +115.1 2.401923 +115.7 0.007609 +123 0.463222 +123.9 0.157886 +125.2 0.045451 +126.1 0.010775 +127.1 0.08479 +132.1 2.058336 +133 0.198553 +134.1 0.00652 +137.2 0.02567 +138.1 0.008562 +139.1 0.024683 +141 0.112827 +141.9 0.013142 +144.1 0.024972 +147.2 0.05769 +148.1 0.007473 +149.1 0.057826 +150.1 0.105303 +151.1 0.136607 +153.1 0.114188 +154.1 0.022657 +155.1 0.223525 +156.1 0.010026 +161.9 0.021942 +163 0.186024 +165.1 0.025721 +166 0.141255 +167 0.914733 +168 0.299242 +169 0.086629 +170 0.075326 +171.3 0.020853 +174.1 0.003405 +175 0.098596 +176.5 0.131875 +177.2 0.034471 +179 0.090697 +180.1 0.061844 +181 0.016699 +183 0.11349 +184 0.029279 +184.9 0.018912 +187.2 0.028939 +193.1 0.611797 +194 81.385656 +195 4.771485 +196 0.147723 +197.3 0.019951 +200.6 0.02436 +207.8 0.030641 +211.1 0.107294 +212.1 13.122508 +213.1 2.188986 +214.2 0.032905 +216 0.039203 +227.1 0.030964 +229.8 0.028615 +230.5 0.050081 +231.2 0.016223 +233.1 0.041093 +248.6 0.041382 +251.2 0.009039 +256.2 0.053724 +257.1 0.142293 +258.2 0.005856 + +# SampleName = Oleandomycin +# InChI = InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3 +# InChIKey = RZPAKFUAFGMUPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -426.6523920000509 +# MSLevel = MS2 +# IonizedPrecursorMass = 688 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000001000001010000000000110011001010110010001001101100110001011001101011100111111010110111011111111110111000000000000000000000000000 +158.1 0.42509 +211.2 0.059949 +231.1 0.122832 +237 0.167688 +246.1 0.047791 +267.3 0.521091 +270.2 0.161819 +271.3 0.547921 +277.2 0.068752 +278.1 0.389037 +279.2 0.054079 +299.2 0.119897 +300.2 0.057014 +302.2 4.698203 +303.1 0.068752 +318 0.428024 +319 0.086779 +338.7 0.359272 +351.2 0.547921 +369.1 0.883297 +385.2 0.07504 +386.9 0.613739 +421.1 0.057014 +439 0.293454 +469 0.179846 +480 0.086779 +508.1 0.146727 +514.2 0.491326 +526.1 0.988103 +527 0.781427 +538 0.050726 +542.4 0.299323 +543.3 1.218674 +544.1 0.041922 +544.1 100 +545 0.970076 +546 0.835506 +562.1 2.853214 +563.6 7.254609 +564.6 3.245604 +565.8 0.886232 +567.2 0.221768 +572.2 0.203741 +574.7 0.176492 +607.1 0.461142 +616.1 0.55379 +630 0.490907 +643.5 0.07504 +650.6 0.248598 +654.7 0.128701 +656.1 0.329507 +657.5 0.059949 +658.1 0.278362 +658.8 0.404128 +669 0.344599 +670.2 0.371429 +678 0.467012 +679 0.401194 +680.2 1.011998 +682.3 0.068752 +683.1 0.26369 +684.3 0.23644 +686.2 0.733636 +687.5 0.065818 +688.3 15.114573 +689.5 0.547921 +690.9 0.350468 +692.3 77.164645 +693.2 21.522357 +694.3 1.311321 +695.3 0.954984 +696.4 0.613739 +697.6 0.880363 +701.4 0.541633 +704.2 1.613999 +705.2 1.919191 +706.3 11.563776 +707.3 4.356958 +708.3 2.835607 +709.3 1.586749 +710.3 7.051707 +711.3 2.521192 +712.5 1.113869 +713.4 0.673687 +714.3 0.416286 +715 0.161819 +717.2 0.122832 +720.3 0.371429 +721 0.23644 +724.9 0.119897 +729.3 0.038987 +733.3 0.769689 +734.5 0.335376 +739.3 0.054079 + +# SampleName = Nalidixate +# InChI = InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) +# InChIKey = MHWLWQUZZRMNGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010000000000000010000000001110000000100010000000111110001000000101000001111001100000001111100111110111011111111111111000000000000000000000000000 +80.9 0.320698 +83 1.323413 +91.1 0.654224 +93.9 0.226626 +94.9 0.386975 +96 0.374147 +104 1.695423 +115.9 0.61574 +117 0.173177 +128.1 0.36132 +131.1 1.054027 +133.1 2.469373 +137.1 0.200971 +145.1 1.81515 +149.1 0.547324 +149.9 0.213799 +152.9 0.427597 +154.9 0.280076 +159 0.213799 +159 3.31174 +169.3 1.656939 +172.9 0.761123 +174.1 1.682595 +175.1 1.575695 +176 0.587946 +177.1 1.70825 +179.1 1.013405 +182.1 0.374147 +184.1 0.478909 +186 0.748295 +187.1 30.992239 +187.1 0.213799 +188.1 5.421931 +190.2 0.51953 +191.1 2.616894 +192.9 0.414769 +205.1 100 +205.1 0.213799 +206.1 9.659419 +207 1.081821 +212.4 0.386975 +214.9 3.046629 +233.1 45.380882 +234.1 2.02681 +235 2.11233 +254 1.122442 +255.3 1.389691 +257.1 2.458683 +260.2 6.572168 +261.2 1.295619 +261.9 0.669189 +275.1 1.336241 +277 3.20484 +278 10.548821 +278.9 0.814573 + +# SampleName = Methotrimeprazine +# InChI = InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 +# InChIKey = VRQVVMDWGGWHTJ-CQSZACIVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -168.21038799997723 +# MSLevel = MS2 +# IonizedPrecursorMass = 329 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000011000011000110100001000110110001001000110100001110011100000001011001111100111011011110111111000000000000000000000000000 +100.1 100 +100.1 0.000143 +101 0.053355 +103.2 0.039868 +106.2 0.016699 +115.7 0.056024 +121 0.021682 +131.1 0.018796 +135.9 0.026117 +139.1 0.025438 +144.1 0.009169 +149.2 0.012953 +152.9 0.00651 +161.1 0.010056 +167.1 0.013801 +199 0.011551 +209 0.0494 +210.1 0.724626 +211.1 0.058346 +212.1 0.034127 +224.1 0.027844 +227 0.145024 +228.1 0.011823 +229 0.446506 +229.9 0.045638 +236.1 0.017804 +238.1 0.023875 +240.9 0.009112 +242.1 0.000143 +242.1 7.063619 +242.9 0.016323 +244.1 0.357065 +250.1 0.057333 +251.1 0.922463 +252.1 0.015622 +253.2 0.225861 +262.1 0.033001 +266.1 0.010471 +267.2 0.01432 +268.1 0.006475 +269.1 0.040038 +270.1 0.008957 +277.6 0.065357 +282.1 0.05185 +283.2 0.028973 +284.2 0.000143 +284.2 8.857153 +285.6 0.093395 +292.6 0.010707 +293.7 0.052507 +297.9 0.02073 +306.2 0.009122 +314.2 0.090187 +320.2 0.017871 +329.2 1.505407 +346 0.022283 +350.4 0.020631 +352 0.004872 +359.1 0.003395 +362.2 0.038436 +363 0.003262 +369.1 0.04694 + +# SampleName = 1-Methyladenosine +# InChI = InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 +# InChIKey = GFYLSDSUCHVORB-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.67995999998493 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001011110110100011111011110010001000110100001011110001100011101011110111010101111011111111111000000000000000000000000000 +81 0.040418 +82.2 0.004444 +92.1 0.034369 +93.2 0.019987 +94.1 0.081393 +96.2 0.07299 +106.1 0.040227 +108.2 0.025644 +109.1 0.075548 +112 0.003059 +121 0.033388 +123 0.018975 +126 0.006773 +133 0.563831 +137 0.016874 +146.9 0.002297 +147.9 0.040531 +149.4 0.010878 +150.1 100 +151 0.366168 +151.9 0.042753 +153.3 0.01167 +155.2 0.050537 +163.2 0.003146 +173.3 0.025046 +180.1 0.003272 +195.1 0.008687 +205 0.01341 +211.9 0.025726 +221 0.004978 +222.9 0.002289 +229 0.010428 +234.6 0.010437 +237.1 0.010271 +246.1 0.005138 +264.2 0.047777 +265 0.077155 +282.1 6.203786 +283.1 0.009843 +319.4 0.003337 + +# SampleName = Procaine +# InChI = InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +# InChIKey = MFDFERRIHVXMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.75387999998247 +# MSLevel = MS2 +# IonizedPrecursorMass = 237 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001110000000010000100000001101101010100011001001001101001000101001111101111111111111000000000000000000000000000 +70.2 0.034576 +72.2 2.654465 +92.1 0.221028 +98.1 0.091959 +99.4 0.020899 +100.1 100 +101.1 0.339779 +101.7 0.004591 +104 0.033407 +110 0.078575 +111 0.016461 +116.1 0.055562 +118.1 0.059971 +120 16.437539 +121.2 0.053528 +123.6 0.006329 +138.6 0.008155 +164.1 61.800932 +165 0.184658 +170.9 0.007777 +201.2 0.003736 +237.2 0.21872 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -276.5745240000115 +# MSLevel = MS2 +# IonizedPrecursorMass = 448 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +58.1 3.072626 +64.9 1.117318 +68.2 7.541899 +71.1 8.379888 +72.1 27.374302 +74 4.748603 +80.3 4.189944 +81.4 4.189944 +82.3 22.905028 +82.9 10.055866 +84.2 46.648045 +85 1.955307 +86.2 29.329609 +88.2 4.748603 +92.1 3.910615 +94 2.793296 +96.1 7.821229 +96.5 3.351955 +98.1 4.469274 +99 12.290503 +100.2 51.117318 +102.2 22.905028 +109.3 95.530726 +110.1 27.094972 +112.3 100 +113.4 6.424581 +114 25.977654 +118.4 46.927374 +120.1 2.793296 +121 3.072626 +123 3.631285 +124.1 4.748603 +127.2 12.569832 +133.2 5.027933 +134.2 1.955307 +135 1.117318 +137.2 1.675978 +142.3 29.608939 +145.2 10.614525 +149.4 1.955307 +151.2 6.703911 +157 3.351955 +160.4 22.625698 +163.3 43.854749 +164.1 1.955307 +173.3 38.826816 +175.3 8.659218 +183.4 0.837989 +185.5 1.117318 +187.2 3.631285 +192.9 1.117318 +199.5 5.307263 +201.2 5.027933 +205.5 2.793296 +208.5 0.558659 +215.4 3.631285 +226.2 6.424581 +236.4 2.234637 +254.4 33.798883 +268.4 1.117318 +271.6 2.513966 +278.6 2.513966 + +# SampleName = 4-Pyridoxate +# InChI = InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) +# InChIKey = HXACOUQIXZGNBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799999578 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000010100010110000000000100110000000101001100010000011110011010001011111101111111000000000000000000000000000 +44.9 0.159917 +55 0.056745 +59.1 0.061904 +62.4 0.041269 +65.2 0.923394 +67.2 0.268249 +68.3 0.051586 +69.1 0.190869 +70 0.025793 +72.7 0.046428 +73.1 0.232138 +74.7 0.046428 +76.9 0.237297 +78.9 0.252773 +79.3 0.159917 +80.2 0.201186 +81.2 0.180552 +82.1 0.551973 +83.1 0.154759 +83.9 0.355945 +85 0.103173 +89.1 0.082538 +91.1 0.056745 +91.9 3.213825 +93.1 0.381738 +94.1 0.175393 +95 0.1496 +96.4 0.381738 +97 0.232138 +98.9 0.030952 +102.1 1.475368 +104 0.557132 +105.2 1.284498 +105.8 0.108331 +107 0.294042 +107.4 0.082538 +109.3 0.866649 +110.1 2.326541 +111.5 0.144442 +112.8 0.098014 +119.5 0.051586 +120.1 2.961052 +121.2 0.557132 +122.2 0.799587 +122.9 0.072221 +123.5 0.03611 +125.2 0.03611 +130.2 0.350787 +133 0.046428 +135.9 0.443642 +137.4 0.087697 +138.1 6.948672 +139.3 0.046428 +146.1 0.087697 +148.2 100 +148.9 0.144442 +151.1 0.185711 +153.8 0.015476 +164.3 0.051586 +166.1 13.845757 +167.3 0.588084 +184 0.134124 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.5 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +41.2 3.093923 +42.3 7.624309 +43.2 6.298343 +44 14.033149 +53.3 4.309392 +54.3 0.883978 +55.3 14.475138 +56.3 22.099448 +57.3 15.138122 +58.3 33.480663 +59.1 1.98895 +60.1 7.624309 +65.1 31.933702 +66.6 1.546961 +67 25.414365 +68.1 66.850829 +69.2 12.81768 +70.1 31.491713 +71.1 30.828729 +72.2 60.110497 +73.2 9.834254 +73.9 3.093923 +77 1.21547 +78 0.883978 +79 3.867403 +80.2 100 +81.2 25.966851 +82.2 82.541436 +83.3 13.259669 +84.2 67.955801 +85.1 4.861878 +86.2 28.176796 +87.3 3.977901 +88.1 3.093923 +92.1 50.497238 +93.1 6.850829 +94.3 6.519337 +95.2 4.640884 +96.1 5.524862 +97 2.430939 +98 9.281768 +99 22.651934 +99.9 12.707182 +100.5 1.878453 +102 1.98895 +106.1 1.546961 +107.2 1.325967 +108.2 4.309392 +109.2 17.127072 +110.2 35.58011 +111.3 1.325967 +112.2 8.618785 +113.2 2.430939 +114 1.104972 +116.5 0.662983 +117.8 0.552486 +118.1 2.872928 +119 1.21547 +120.3 0.994475 +126 0.441989 +127.1 2.872928 +131 1.21547 +132.1 1.104972 +133.1 0.994475 +134.1 0.441989 +135.4 0.883978 +137.9 0.441989 +144.5 0.773481 +145.3 1.104972 +147 0.883978 +155.4 0.441989 +173.2 5.082873 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +35.1 0.19046 +40.8 0.077915 +45.3 0.043286 +62.5 0.051944 +68.8 0.138516 +70 100 +71.3 0.311661 +73.3 0.580036 +74 0.424206 +83.1 0.086573 +84.9 0.060601 +86.8 0.216431 +88.1 1.818024 +96.9 0.398234 +98.3 0.415548 +115.4 3.229158 +116.2 27.807116 +132.9 0.588694 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -276.5745240000115 +# MSLevel = MS2 +# IonizedPrecursorMass = 448 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +81.3 0.505902 +84.1 1.349073 +100.1 2.192243 +100.9 0.337268 +102.1 0.505902 +109.2 18.381113 +110 2.107926 +110.6 0.590219 +112.2 27.150084 +114.1 5.986509 +118.2 34.907251 +120.3 1.43339 +123 1.180438 +124.3 0.505902 +127.2 17.200675 +129 0.505902 +131.7 0.337268 +136.1 0.590219 +142.2 21.079258 +144.8 1.264755 +151.3 5.733558 +160.2 90.725126 +163.3 51.770658 +164.2 0.590219 +169.4 2.613828 +173.3 4.637437 +175.4 2.023609 +187.2 1.854975 +199.2 1.264755 +201.5 2.107926 +205.2 10.79258 +215.4 1.264755 +217.5 0.927487 +219.5 1.011804 +225.1 0.758853 +227 1.180438 +228.2 1.602024 +230.4 0.505902 +231.4 0.927487 +236.1 0.84317 +237.1 1.770658 +241.1 0.252951 +243.5 1.011804 +253.2 0.421585 +254.4 100 +258.6 0.337268 +268.3 0.758853 +271.6 90.219224 +272.4 11.214165 +273 0.505902 +278.6 4.721754 +283.5 1.43339 +289.6 2.529511 +295.4 10.033727 +296.4 7.757167 +313.7 9.94941 +322.6 10.370995 +331.7 1.517707 +413.8 9.359191 +430.9 4.047218 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -276.5745240000115 +# MSLevel = MS2 +# IonizedPrecursorMass = 448 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +68.9 0.484653 +71 2.261712 +71.8 5.977383 +73.1 1.615509 +80.2 2.423263 +82.1 5.977383 +84.1 15.185784 +86.3 14.701131 +87.8 1.130856 +88.4 1.77706 +94.1 1.77706 +95.8 2.584814 +98.2 1.130856 +98.9 6.300485 +100 19.224556 +100.5 3.55412 +102.1 7.431341 +108.2 0.807754 +109.3 85.783522 +110 16.962843 +111.3 3.55412 +112 100 +114.2 22.617124 +118.3 60.904685 +120.5 1.130856 +121.4 2.907916 +123 1.292407 +123.3 1.292407 +124.3 5.331179 +126.3 1.77706 +127.1 20.840065 +128.5 0.807754 +134.3 1.130856 +135.3 1.292407 +137.7 0.807754 +141 2.100162 +142.3 51.534733 +143.2 2.423263 +145.3 10.339257 +148.4 1.130856 +151.2 9.369952 +156.8 0.484653 +158.2 0.807754 +160.1 94.830372 +163.3 82.390953 +165.3 1.292407 +169.1 2.907916 +173.3 23.58643 +175.3 7.754443 +175.7 0.646204 +185.2 0.807754 +187.1 7.754443 +199.4 4.200323 +201.5 5.654281 +205.5 8.562197 +209.5 0.807754 +213.8 0.807754 +215.4 5.49273 +219.4 3.069467 +225.4 3.231018 +226.1 2.907916 +227.5 0.969305 +228.9 1.938611 +237 5.654281 +252.5 1.130856 +254.4 89.17609 +256.1 0.807754 +266.4 0.807754 +267.7 1.130856 +271.6 29.07916 +272.7 6.300485 +278.5 5.331179 +295.6 7.26979 +296.6 5.008078 +313.6 1.453958 +314 0.646204 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.5 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +30.4 0.396563 +40.9 0.925314 +41.3 0.330469 +42.1 5.221414 +42.9 2.842036 +44.1 7.468605 +45 0.991408 +53.3 1.850628 +55.3 7.336418 +56.2 13.681428 +57.2 9.187046 +58.1 32.055519 +59 1.520159 +60.3 4.692664 +65.1 20.819564 +66.1 0.396563 +67 16.523463 +68.2 48.182419 +69 7.799075 +70.1 27.627231 +71 30.667548 +72.2 72.703239 +72.9 5.948447 +74 7.005948 +76.9 0.727032 +78.6 0.462657 +79 1.850628 +80.2 67.481824 +81.1 22.405816 +82.2 100 +83.2 15.069399 +84.3 90.019828 +84.9 8.129544 +86.2 45.472571 +87.3 3.172505 +88.1 7.600793 +92.1 56.840714 +93.1 7.865169 +94.3 8.327826 +95.2 4.2961 +96.1 11.302049 +97.2 2.842036 +98.1 13.350958 +99.1 38.59881 +100 39.920687 +101.2 6.146728 +102 13.813615 +106.1 1.123596 +107.1 1.586252 +108.1 3.635162 +109.4 60.475876 +110.3 75.545274 +111 4.230007 +112.2 41.308658 +113.2 7.865169 +114.2 9.120952 +118.2 6.807667 +118.6 1.520159 +120.4 1.520159 +121.2 1.982816 +123.3 0.991408 +124 1.652346 +126.5 1.057502 +127.1 25.974884 +128.2 2.643754 +128.8 0.462657 +129.2 0.594845 +130.7 0.264375 +131.5 0.264375 +132.1 0.462657 +133.8 0.594845 +134.2 0.462657 +135.2 1.520159 +136.3 0.991408 +138.8 0.594845 +140 0.793126 +142.1 3.701256 +145.3 3.238599 +146.1 1.916722 +147.2 0.594845 +149.1 0.396563 +149.5 0.330469 +156.4 0.462657 +158.1 0.660939 +159.1 0.396563 +160.2 1.387971 +161.3 0.330469 +163.1 2.709848 +173.3 14.342366 +174.3 0.462657 +175.4 0.396563 +190 0.132188 +199 0.264375 +201.1 0.594845 +226 0.462657 +226.4 0.594845 + +# SampleName = 4-Pyridoxate +# InChI = InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) +# InChIKey = HXACOUQIXZGNBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799999578 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000010100010110000000000100110000000101001100010000011110011010001011111101111111000000000000000000000000000 +45.7 0.003971 +49.8 0.009928 +70.8 0.011913 +74 0.007942 +76 0.031769 +78 0.033754 +80.1 0.019855 +82.9 0.013899 +84.1 0.005957 +87.8 0.007942 +92.7 0.023827 +94.2 0.023827 +95.2 0.025812 +97.9 0.011913 +102.2 0.103248 +105.1 0.321658 +105.9 0.107219 +107.1 0.077436 +109.4 0.019855 +110.2 0.013899 +113 0.045668 +116.2 0.011913 +116.9 0.011913 +120.5 0.021841 +121.3 0.023827 +122.3 0.452704 +123.4 0.037725 +124.3 0.232309 +130.3 0.031769 +131 0.313716 +133.8 0.039711 +135.3 0.871654 +137 0.05361 +138.2 0.055595 +139.2 0.005957 +148.1 1.370026 +149.3 0.295846 +152.3 0.609562 +166.3 9.480978 +167.3 2.472004 +184.2 100 +201.8 0.005957 +212.9 0.003971 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.2930280000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 472 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +46.1 0.029679 +69 0.269588 +71.2 0.049466 +72 0.126138 +73.2 0.01484 +82 0.037099 +84.1 0.536704 +85.2 0.064306 +86.1 0.098932 +87.9 0.032153 +90 0.170657 +91.1 0.027206 +93.1 0.017313 +96 0.306688 +97 1.822814 +97.9 0.019786 +99.3 0.027206 +99.9 0.234962 +102 0.160764 +102.4 0.034626 +105 0.046992 +107.7 0.012366 +108.9 0.009893 +111 0.009893 +112.1 0.111298 +114.4 0.719727 +115.1 0.249802 +117.6 0.064306 +118.2 1.545805 +119 0.037099 +121.3 1.914325 +123.5 0.138504 +124.1 0.905224 +129 0.098932 +130.2 0.029679 +132.1 0.487238 +135 0.487238 +135.8 0.032153 +137.1 0.042046 +142.1 2.21112 +144 0.064306 +146.7 0.009893 +148.1 0.029679 +149.1 0.066779 +150.3 100 +156.4 0.027206 +159.4 0.096458 +160.2 15.774634 +161.1 0.615849 +162 0.051939 +163.1 0.069252 +164.3 41.234666 +166.4 0.069252 +173.3 0.019786 +174.1 0.103878 +175 0.071725 +176.2 0.096458 +177.4 0.071725 +178.4 0.462505 +179.2 0.093985 +183.9 0.01484 +186.1 0.059359 +187.4 0.019786 +188.1 0.17313 +189.1 0.183023 +190.1 0.093985 +190.9 0.024733 +192.3 0.625742 +195.1 0.155817 +195.7 0.044519 +198.4 0.034626 +199.2 0.046992 +200.3 0.046992 +201.2 0.061832 +202.4 0.440245 +204.2 0.15829 +206.3 0.150871 +214.2 0.054412 +214.5 0.019786 +216.4 0.111298 +217.6 0.019786 +220.6 0.140977 +221.4 0.019786 +222.3 0.168184 +228.4 0.071725 +229 0.039573 +230.3 0.18797 +231.1 0.029679 +232.4 1.070934 +233.6 0.197863 +234.6 0.039573 +237.5 0.027206 +238.1 0.01484 +244.2 0.044519 +245.3 0.019786 +246.5 0.341314 +249.3 0.01484 +250.6 0.163237 +256.4 0.051939 +260.4 0.089038 +261.2 0.039573 +262.3 0.18797 +263.5 0.103878 +264.3 0.784032 +273.3 0.019786 +274.7 0.304214 +280.2 0.029679 +281.5 0.131084 +291.6 0.521864 +292.5 3.440344 +295.5 0.032153 +305.6 0.049466 +308.8 0.056886 +309.5 13.551148 +323.7 0.004947 +454.8 0.069252 + +# SampleName = 5-(AMINOMETHYL)-3-ISOXAZOLONE +# InChI = InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) +# InChIKey = ZJQHPWUVQPJPQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.203432000003545 +# MSLevel = MS2 +# IonizedPrecursorMass = 115 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000010000011000000010111000010110111100101000000010110001001110101100011000011100111000101111011111011011000000000000000000000000000 +39.3 68.181818 +66.8 100 +68.1 22.727273 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.5 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +56.4 0.957924 +57.2 0.097005 +65.1 0.157633 +67 0.291015 +68 1.054929 +69.1 0.169759 +70 1.006427 +71.1 2.43725 +72 4.838123 +73.3 0.303141 +74.1 0.49715 +78.9 0.048502 +80.2 3.965078 +80.8 1.151934 +82.3 11.676973 +83.1 1.55208 +84.1 10.185522 +85.1 0.339517 +86.2 11.507215 +86.9 0.169759 +88.3 0.630532 +89 0.436522 +91.9 2.619134 +92.7 0.351643 +93.8 0.206136 +95.1 0.157633 +96.3 2.085607 +97.3 0.291015 +97.8 1.673336 +99 6.499333 +100.1 9.785377 +101.3 1.636959 +102.2 2.425124 +104.9 0.206136 +109.2 22.068631 +110.3 27.452407 +112.1 58.263611 +113.2 1.139808 +114.2 15.957318 +116.4 0.181884 +118.1 21.692737 +121.3 0.121256 +123.1 0.181884 +124.3 1.285316 +126.3 0.121256 +127.2 100 +128 0.654784 +128.8 0.363769 +130 0.315266 +131.3 0.121256 +132.7 0.19401 +133.1 0.230387 +135.3 0.145507 +137.7 0.084879 +138.2 0.072754 +140 0.084879 +140.2 0.036377 +142 23.717716 +143.3 0.060628 +145.3 2.146235 +146.1 0.363769 +149.4 0.133382 +151.3 0.339517 +152.3 0.072754 +157.4 0.291015 +160.1 46.24712 +161 0.278889 +163.3 34.218504 +164.4 0.19401 +167.3 0.048502 +173.3 2.885898 +175.1 1.418698 +175.5 0.278889 +178.3 0.060628 +179.4 0.036377 +187.3 1.988602 +187.7 0.048502 +189.5 0.133382 +199.2 0.545653 +201.2 0.278889 +205.1 4.559234 +207.1 0.715412 +208 0.145507 +213.6 0.145507 +215.7 0.400146 +216.2 0.181884 +218.8 0.121256 +219.6 0.351643 +220.2 0.084879 +225.5 0.315266 +226.4 0.666909 +227.2 0.133382 +229.5 0.157633 +237.1 1.030678 +243.2 0.242512 +254.4 15.108524 +255.5 0.715412 +256.6 0.036377 +265 0.072754 +271.6 17.230508 +272.8 0.278889 +277.5 0.145507 +278.5 0.145507 +282.7 0.218261 +289.6 0.909422 +295.3 0.133382 +296.5 0.351643 +299.5 0.084879 +313.7 0.084879 +322.5 0.933673 +346.7 0.060628 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.5 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +55.9 0.025671 +69.2 0.051343 +71.3 0.041074 +72 0.082148 +73.8 0.020537 +79.9 0.123222 +80.2 0.118088 +81.3 0.061611 +82.1 0.266982 +82.9 0.03594 +84.4 0.220773 +86.1 0.549366 +96.8 0.03594 +98.2 0.082148 +99 0.097551 +99.8 0.102685 +101.8 0.051343 +105 0.174565 +108.3 0.025671 +109.5 0.266982 +110.4 1.879139 +112.3 4.127946 +114 0.785542 +118.1 3.57858 +120.9 0.015403 +124 0.092417 +127.1 56.374185 +128.3 0.24131 +142.2 3.676131 +144.9 0.041074 +150.9 0.056477 +160.2 20.952919 +161.9 0.025671 +163.2 7.78354 +165.2 0.056477 +173.1 0.030806 +175.5 0.041074 +186.9 0.087282 +193.4 0.015403 +198.7 0.03594 +205.1 3.958515 +206.7 0.041074 +207.3 1.992093 +207.9 0.179699 +215.7 27.47343 +224.9 100 +225.4 1.221954 +254.4 0.883093 +271.7 9.441906 +272.8 0.097551 +273.4 0.056477 +289.5 8.548544 +290.2 0.102685 +295.5 0.097551 +304.4 0.051343 +313.3 0.097551 +322.7 20.300868 +323.8 0.159162 +331.6 0.256713 +346.4 0.220773 + +# SampleName = Tioconazole +# InChI = InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 +# InChIKey = QXHHHPZILQDDPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 11.306923999995888 +# MSLevel = MS2 +# IonizedPrecursorMass = 387 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000010000000001010101010101100000011000100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +62.8 0.248756 +68.8 1.616915 +84.7 3.855721 +120.9 0.248756 +131 100 +142 2.985075 +170.8 0.497512 +199.1 3.9801 +204.8 0.995025 +207.9 0.870647 +256.3 0.746269 +387.4 37.810945 + +# SampleName = Methoxamine +# InChI = InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 +# InChIKey = WJAJPNHVVFWKKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.11940399996047 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000010001010000000000000000110000000010001100010000000101011010111110001111111111000000000000000000000000000 +39 0.052265 +41.1 0.566202 +42.1 3.754355 +43 2.369338 +43.8 0.11324 +45 0.339721 +53 0.087108 +55.2 6.445993 +56.2 9.947735 +57.1 1.184669 +57.9 0.043554 +59 0.11324 +64.9 0.65331 +67.1 1.890244 +68.2 0.078397 +69.1 0.531359 +70.1 0.078397 +73.8 0.635889 +75.3 0.043554 +77 9.817073 +77.9 2.142857 +79 9.965157 +80 0.601045 +81.3 4.015679 +82.2 0.409408 +83 1.123693 +84.8 0.130662 +89.2 0.165505 +90.4 0.3223 +91.1 32.28223 +92 0.731707 +93.2 5.374564 +94.2 4.486063 +95 7.229965 +96.2 0.33101 +97.3 0.043554 +99.1 0.043554 +100.7 0.052265 +102.2 0.409408 +102.8 15 +104.1 3.919861 +105.1 21.054007 +106.2 4.468641 +106.9 5.897213 +108.2 5.470383 +109.2 9.120209 +110.3 2.256098 +111.4 0.11324 +114 0.052265 +115.1 4.965157 +116.2 0.993031 +117 5.827526 +118.2 25.043554 +119.1 41.698606 +120.2 5.705575 +121 30.522648 +122.2 2.142857 +123.2 86.585366 +124.2 1.376307 +124.9 0.10453 +127.1 0.792683 +127.9 0.714286 +129.3 0.374564 +130.1 18.745645 +131 31.367596 +132 23.074913 +133.2 2.952962 +134 3.15331 +135.3 10.513937 +136 41.663763 +137.2 14.965157 +138.2 51.472125 +143.3 0.060976 +144.1 0.65331 +145.1 1.750871 +146.1 20.444251 +147 96.942509 +148.2 10.905923 +149.3 2.229965 +150.1 0.993031 +151.4 0.679443 +152.6 0.304878 +153.1 1.08885 +160.2 0.452962 +161.1 14.808362 +162.2 100 +163 2.238676 +164.3 32.656794 +165.5 0.10453 +175 0.174216 +177.2 0.209059 +178.2 0.932056 +179.1 8.379791 +180.4 0.156794 +183.9 0.026132 +194.5 0.714286 + +# SampleName = Tioconazole +# InChI = InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 +# InChIKey = QXHHHPZILQDDPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 11.306923999995888 +# MSLevel = MS2 +# IonizedPrecursorMass = 387 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000010000000001010101010101100000011000100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +69.4 3.145336 +85.1 2.169197 +103.6 0.32538 +131 100 +132.9 0.759219 +142.1 0.759219 +163.2 0.759219 +218.4 0.867679 +254 0.542299 + +# SampleName = Tioconazole +# InChI = InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 +# InChIKey = QXHHHPZILQDDPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 11.306923999995888 +# MSLevel = MS2 +# IonizedPrecursorMass = 387 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000010000000001010101010101100000011000100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +69.1 4.536082 +84.9 2.474227 +131 100 +158.7 0.618557 + +# SampleName = Tioconazole +# InChI = InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 +# InChIKey = QXHHHPZILQDDPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 11.306923999995888 +# MSLevel = MS2 +# IonizedPrecursorMass = 387 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000010000000001010101010101100000011000100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +85.1 1.112878 +130.7 4.133545 +131.9 0.794913 +142.3 0.715421 +151.1 2.066773 +168.5 0.397456 +207.1 0.317965 +208.2 0.317965 +256.2 1.033386 +284 0.397456 +387.3 100 + +# SampleName = 2-Guanidinobenzimidazole +# InChI = InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) +# InChIKey = JJWCTKUQWXYIIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.071287999976 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000010000000001011110011000000000001000010001100000000000011110010000010101010000101000101100001010011101000000000000000000000000000 +36.2 0.022833 +43.2 0.015983 +50 0.148415 +57.1 0.009133 +66.9 0.018267 +71.8 0.022833 +80.8 0.0548 +82.8 0.018267 +85.2 0.045666 +87.2 0.011417 +92.3 0.068499 +93 0.0137 +95 0.084483 +97 0.018267 +98.9 0.0548 +104 0.022833 +106.7 0.043383 +109.3 0.029683 +113.4 0.068499 +116.3 0.0274 +123.2 0.089049 +126.2 0.0274 +127.3 0.015983 +131.8 0.066216 +134.1 100 +141.3 0.155265 +143.7 0.009133 +159.2 24.237373 +173.2 0.004567 +175.3 0.03425 +176.3 48.972509 + +# SampleName = Mecamylamine +# InChI = InChI=1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 +# InChIKey = IMYZQPCYWPFTAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -174.67567199997802 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001101001000000001001000100010100010000011000100000001000001111100011010110101000000000000000000000000000 +41.1 0.809307 +43.1 1.820941 +44.9 1.80408 +53 0.59012 +55.2 1.820941 +57.2 1.78722 +59.5 0.033721 +65.1 0.826168 +66 0.404654 +67.1 12.797167 +69.2 2.68083 +71 0.522677 +76.9 0.859889 +78.9 21.885011 +81.2 100 +82.4 0.269769 +89.4 0.067442 +90.8 0.674423 +93 1.669196 +94.6 0.30349 +95.2 13.640196 +105.2 0.168606 +106.8 0.252908 +109.4 0.89361 +123.1 0.067442 +136 0.151745 +136.3 0.084303 +137.1 0.556399 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -27.025464000004717 +# MSLevel = MS2 +# IonizedPrecursorMass = 110 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +41.1 0.13116 +50.1 0.71201 +55.4 0.093686 +61.2 4.609331 +64.3 9.55593 +69 20.835675 +73.7 0.168634 +78 20.442196 +92.1 17.837737 +93.2 0.449691 +110.2 100 + +# SampleName = Neostigmine +# InChI = InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 +# InChIKey = ALWKGYPQUAPLQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -151.38026809071903 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000010000001000000000000000000100000000000000000000000010000000000110000001000100000000100010110001000011001100000101000001111000111010101111111111000000000000000000000000000 +55.8 0.001719 +71.8 0.363221 +80.7 0.009027 +82.8 0.003439 +87.1 0.007737 +88.1 0.033528 +88.7 0.007307 +91.2 0.004728 +96.9 0.002579 +98.9 0.015045 +100.8 0.002149 +102.3 0.003869 +104.9 0.032239 +106.1 0.001719 +116.2 0.001719 +117 0.003869 +118.1 0.006448 +119.1 0.006448 +120.8 0.004728 +124 0.001719 +124.8 0.003439 +126.6 0.001719 +128.3 0.001719 +129.7 0.002149 +131.2 0.003439 +134.1 0.238565 +135 0.069205 +136 0.015474 +137.2 0.005588 +146.4 0.011606 +147.3 0.003439 +149.3 0.341728 +150 0.015904 +151.1 0.05545 +152.2 0.022352 +158.7 0.003869 +162.2 0.004298 +163.3 0.015474 +164.3 0.036967 +164.7 0.003009 +166.1 0.066626 +177 0.093277 +178.4 0.040406 +179.1 0.019773 +186.8 0.00129 +188.2 0.003439 +191.2 0.008597 +206.1 0.015045 +207.1 0.183545 +208.2 16.606703 +222.2 0.006018 +223.3 100 + +# SampleName = 2-Guanidinobenzimidazole +# InChI = InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) +# InChIKey = JJWCTKUQWXYIIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.071287999976 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000010000000001011110011000000000001000010001100000000000011110010000010101010000101000101100001010011101000000000000000000000000000 +38.9 18.75 +43 33.333333 +44.7 18.75 +58.2 100 + +# SampleName = Neomycin +# InChI = InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2 +# InChIKey = PGBHMTALBVVCIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +42.9 1.142132 +44 1.903553 +55 3.172589 +56.2 4.568528 +56.9 2.284264 +57.5 1.395939 +58.3 1.269036 +59.2 1.269036 +60.1 9.517766 +68 20.812183 +69.1 8.502538 +69.9 8.375635 +71.2 3.172589 +71.9 8.375635 +73.3 11.167513 +78.1 1.77665 +80.1 71.446701 +80.8 1.903553 +82.3 8.375635 +83.1 9.64467 +84.1 28.299492 +85 8.629442 +86.2 10.532995 +91.4 0.380711 +95.1 2.284264 +96.1 31.472081 +97 29.822335 +98.1 25.761421 +102.1 29.314721 +105.1 2.284264 +106.6 0.888325 +107.1 3.680203 +108.2 26.269036 +109.4 2.664975 +110.1 9.771574 +112.1 1.649746 +113.1 0.888325 +114 100 +115.4 2.411168 +121.4 0.634518 +123.3 1.015228 +124.1 0.761421 +125.2 22.84264 +126.3 8.375635 +126.8 0.507614 +127.9 2.538071 +129.1 0.507614 +131.9 1.142132 +133 1.395939 +134.2 4.695431 +137.2 0.888325 +140 0.761421 +142.9 3.426396 +144.2 11.928934 +145.3 10.152284 +146.3 3.299492 +160.8 1.903553 +161.3 13.071066 +162 1.142132 +163.4 49.492386 +164.3 0.507614 +167.4 0.507614 +169.1 0.507614 +173.2 5.329949 +185.2 2.030457 +187.3 2.284264 +197.2 0.634518 +203.4 3.426396 +203.8 0.507614 +205.1 0.634518 +241.1 2.664975 +257.4 0.507614 +270.7 0.634518 +305.2 0.253807 + +# SampleName = Neostigmine +# InChI = InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 +# InChIKey = ALWKGYPQUAPLQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -151.38026809071903 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000010000001000000000000000000100000000000000000000000010000000000110000001000100000000100010110001000011001100000101000001111000111010101111111111000000000000000000000000000 +44.4 0.003233 +55.4 0.002586 +56 0.007113 +58.3 0.043322 +66.8 0.00194 +69.8 0.004526 +72 31.573741 +80.9 0.015518 +84.9 0.008406 +87 0.004526 +88 0.084704 +89 0.00388 +90.3 0.010992 +90.7 0.020691 +91.8 0.007113 +93.3 0.02651 +95 0.011639 +98.6 0.007113 +99 0.015518 +100.9 0.002586 +104.1 0.005173 +105 0.010992 +106.9 0.016165 +108.2 0.081471 +109.1 0.02845 +110.3 0.007113 +115.1 0.007113 +115.9 0.006466 +116.9 0.005173 +117.4 0.009699 +118 0.020691 +119 0.107334 +119.9 0.05496 +120.8 0.053667 +122.3 0.069185 +123.2 0.022631 +131.9 0.007113 +133 0.016811 +134.2 1.077222 +135.2 2.949107 +136.1 0.545077 +137.2 0.319417 +137.8 0.018105 +138.6 0.003233 +146 0.007759 +146.4 0.005819 +149.3 0.509515 +150.1 0.307131 +151.3 3.333829 +152.3 0.715777 +152.8 0.005819 +163.3 0.278681 +164.3 1.498154 +165.3 0.03233 +166.3 0.792722 +178.3 0.192038 +179.1 0.093756 +180 0.020044 +180.8 0.002586 +191.5 0.016165 +193.3 0.038149 +207.2 1.632645 +208.2 100 +223.4 36.547974 + +# SampleName = Galactosamine 1-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = YMJBYRVFGYXULK-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000101000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +43.8 5.295139 +56.2 1.475694 +57.3 1.736111 +60.2 2.690972 +67.7 0.954861 +68.2 2.951389 +69.3 7.291667 +70 4.427083 +71.9 100 +73.1 1.388889 +79.8 5.034722 +81.1 2.690972 +84.1 7.638889 +85.1 9.895833 +86 0.78125 +95 0.78125 +96 36.71875 +97 7.03125 +98 5.729167 +100.1 0.868056 +101.6 0.694444 +103.2 0.520833 +105 0.78125 +107.9 1.128472 +109.4 1.736111 +114.1 0.954861 +114.9 0.954861 +123.8 0.173611 +125.9 4.427083 +143.8 0.954861 +154.8 0.347222 +162.3 1.388889 + +# SampleName = 2-Guanidinobenzimidazole +# InChI = InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) +# InChIKey = JJWCTKUQWXYIIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.071287999976 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000010000000001011110011000000000001000010001100000000000011110010000010101010000101000101100001010011101000000000000000000000000000 +35.9 0.013884 +43.1 0.245291 +58.2 0.01157 +58.5 0.01157 +64.9 0.030083 +67.1 0.025455 +71.9 0.013884 +80.2 0.048595 +81.2 0.055538 +88.1 0.01157 +89.9 0.030083 +92.1 3.052252 +93.1 0.425788 +95 0.043967 +98 0.01157 +99 0.025455 +105.1 0.118017 +107.1 0.634054 +107.7 0.009256 +113 0.039339 +114.3 0.009256 +117.2 0.439672 +118.2 0.527607 +132 1.33753 +133.3 0.291572 +134.1 100 +135 0.041653 +141.3 0.01157 +142.2 0.020827 +157.1 0.009256 +158.2 0.071736 +159.2 21.914194 +176.2 1.078354 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.52918400003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +56.8 0.998336 +69.8 6.572379 +84.1 0.665557 +94.9 0.249584 +99.3 0.332779 +110 11.813644 +110.8 0.166389 +115.3 88.768719 +149.3 1.580699 +159.1 0.332779 +161.1 0.665557 +163.4 0.415973 +166.1 5.574043 +175 1.24792 +176.1 8.735441 +188.2 5.15807 +197.2 2.079867 +197.6 0.582363 +204.1 7.071547 +205.4 8.985025 +213.5 0.582363 +219.6 1.331115 +221.3 100 +227 1.081531 +231.1 0.998336 +234.3 0.582363 +240.8 0.332779 +249.4 88.685524 +263.2 4.409318 +346.5 1.081531 +363.5 5.490849 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.52918400003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +57.2 2.077562 +70 53.047091 +80.7 0.692521 +83.2 0.831025 +84.2 5.263158 +94.9 1.800554 +96.9 0.554017 +99.4 0.554017 +109.4 0.969529 +110.4 100 +111.4 0.415512 +115.3 54.293629 +116.2 0.969529 +120 1.108033 +142.3 0.554017 +163.5 0.969529 +166.2 9.00277 +176.1 61.080332 +187.9 0.831025 +204 16.620499 +221.4 75.069252 +231.3 0.969529 +235.4 0.969529 +249.5 14.404432 +263 0.969529 + +# SampleName = D-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 +# InChIKey = AHLPHDHHMVZTML-SCSAIBSYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +34.9 0.966767 +50.1 3.323263 +51.2 1.933535 +54.9 1.691843 +58.6 0.302115 +64.9 0.302115 +68.7 0.966767 +69.9 6.042296 +71.8 0.362538 +73.1 5.619335 +74 0.785498 +78.1 0.664653 +79.1 2.719033 +83.1 55.830816 +86.9 0.422961 +87.8 1.510574 +89.2 0.120846 +97.8 1.087613 +98.9 0.483384 +99.6 0.483384 +100.9 6.102719 +115.3 24.652568 +116.2 100 +133.1 77.160121 + +# SampleName = 2-Guanidinobenzimidazole +# InChI = InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) +# InChIKey = JJWCTKUQWXYIIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.071287999976 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000010000000001011110011000000000001000010001100000000000011110010000010101010000101000101100001010011101000000000000000000000000000 +42.9 1.280538 +55.3 0.035407 +65.2 4.508439 +67.9 0.017703 +68.9 0.041308 +70.8 0.029505 +76.6 0.011802 +77.9 0.041308 +78.9 0.076714 +80.2 1.959164 +81.2 0.070813 +90.1 2.283725 +92.1 51.858846 +93.1 6.9869 +94.9 0.041308 +97.1 0.047209 +98.7 0.029505 +103.8 0.035407 +104.4 0.035407 +105.2 3.658681 +105.9 0.100319 +107 9.19391 +108.2 0.094418 +110 0.035407 +117.2 5.741768 +117.9 5.511625 +132.1 8.503482 +133.1 1.711318 +134.2 100 +134.9 0.389472 +141.9 0.10622 +158.1 0.224242 +159.1 16.788623 +176.2 0.023604 + +# SampleName = Glycerophosphorylcholine +# InChI = InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1 +# InChIKey = SUHOQUVVVLNYQR-MRVPVSSYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.37644209068776 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100001000000000000001001010000000100110011101010000101010100101100110100010101010111000001111000011110011011111110010000000000000000000000000000 +44.7 0.056075 +55 0.037383 +57.3 0.224299 +57.9 0.065421 +60.2 1.542056 +69 0.327103 +71.1 0.392523 +73.1 0.102804 +80.9 0.056075 +83.3 0.121495 +86.1 15.271028 +92.8 0.028037 +95.2 0.037383 +97.4 0.084112 +99 1.037383 +104.1 100 +106.9 0.037383 +108.9 0.102804 +119.2 0.121495 +121.4 0.056075 +124.9 24.588785 +135.4 0.943925 +143.1 0.121495 +149 0.140187 +152.3 1.28972 +155.3 0.046729 +165.2 0.065421 +166.3 3.654206 +181.2 0.28972 +184.2 9.299065 +191.1 0.028037 +198.8 0.102804 +199.1 0.121495 +207.6 0.317757 +209 0.11215 +225.1 0.093458 +240.7 0.065421 +258.5 0.485981 + +# SampleName = Glycerophosphorylcholine +# InChI = InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1 +# InChIKey = SUHOQUVVVLNYQR-MRVPVSSYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.37644209068776 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100001000000000000001001010000000100110011101010000101010100101100110100010101010111000001111000011110011011111110010000000000000000000000000000 +56.9 0.086762 +71.2 0.086762 +78.4 0.065071 +83.2 0.122912 +85 0.093992 +85.9 2.009978 +97 0.159063 +99.2 0.260285 +101 0.057841 +103.1 0.028921 +104.1 100 +104.9 0.050611 +113.2 0.043381 +119.4 0.028921 +123.1 0.050611 +125.1 3.318632 +127.3 0.036151 +133.2 0.028921 +135 0.065071 +138.8 0.036151 +149 0.065071 +152.3 1.446027 +154 0.02169 +162 0.028921 +163.2 0.086762 +163.8 0.036151 +165.1 0.122912 +166.2 0.281975 +173.1 0.036151 +181 0.209674 +184.1 3.795821 +190.3 0.036151 +199.3 0.809775 +205.2 0.093992 +207 0.036151 +209.1 0.072301 +223.4 0.506109 +240.1 0.404888 +241.6 0.347046 +258.3 32.954956 + +# SampleName = Glycerophosphorylcholine +# InChI = InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1 +# InChIKey = SUHOQUVVVLNYQR-MRVPVSSYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.37644209068776 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100001000000000000001001010000000100110011101010000101010100101100110100010101010111000001111000011110011011111110010000000000000000000000000000 +43.3 0.694444 +45 10 +55.2 0.625 +57.1 3.541667 +58 2.708333 +59 2.916667 +60.1 36.041667 +66.7 0.347222 +71.1 45.625 +72.4 0.347222 +81.2 2.222222 +86.3 100 +91 0.625 +91.7 0.347222 +93.1 0.347222 +94.9 0.208333 +99.1 62.361111 +104.3 46.875 +106.9 0.902778 +116.9 0.277778 +124.1 0.277778 +125.2 56.805556 +135.1 4.930556 +149 0.694444 +166.3 1.944444 +190.5 0.208333 + +# SampleName = Galactosamine +# InChI = InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +40.7 7.731959 +44.2 100 +44.9 41.237113 +46.3 3.608247 +55.1 10.309278 +56.4 8.247423 +57.1 10.309278 +68.1 22.164948 +69.3 17.010309 +70.3 19.587629 +72.1 38.14433 +76.3 2.061856 +78.3 5.670103 +79.9 6.185567 +81.6 3.608247 +84.1 4.639175 +89.2 4.123711 +91.1 7.731959 +96.2 15.463918 +98.1 3.092784 +120.8 1.546392 +128.2 3.092784 +130 3.608247 + +# SampleName = Glucosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-QZABAPFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +46 6.482229 +54.2 4.533522 +55.8 0.080775 +59 0.080775 +59.8 0.191842 +72.1 2.403069 +76.3 0.161551 +77.9 0.070679 +80.3 0.191842 +80.5 0.040388 +83.4 0.13126 +84 2.675687 +84.8 0.191842 +85.4 0.030291 +87 0.272617 +89 1.595315 +90.1 0.575525 +90.9 0.181745 +93.8 0.060582 +95.2 0.030291 +96.1 0.272617 +97.6 0.191842 +98.1 0.181745 +99.1 0.050485 +100.9 1.403473 +102.4 0.242326 +107.1 6.128837 +108.4 0.242326 +109.3 0.060582 +112 0.383683 +112.7 0.141357 +113.8 0.333199 +114.4 0.151454 +116.3 0.555331 +117.2 0.504847 +119.3 0.050485 +119.9 0.181745 +121.7 0.070679 +125.9 1.029887 +127.1 0.939015 +129.1 0.080775 +130.2 0.13126 +131.1 0.716882 +132.3 0.201939 +144 4.008481 +145.2 0.969305 +147.9 0.999596 +162.2 100 +163.3 78.251212 +180.2 98.667205 +198.2 0.050485 +217.3 0.050485 +246.1 0.040388 + +# SampleName = Glucosamine 6-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 +# InChIKey = XHMJOUIAFHJHBW-IVMDWMLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000001000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +55.2 12.307692 +56.2 7.692308 +68.7 12.307692 +70.1 38.461538 +71.8 18.461538 +72.9 6.153846 +80.2 100 +81.2 29.230769 +84.1 30.769231 +85 9.230769 +90 13.846154 +92.1 20 +95 7.692308 +97.2 7.692308 +98.1 38.461538 +107.1 52.307692 +108.1 15.384615 +113.1 32.307692 +119.9 9.230769 +144 9.230769 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -316.3140960000419 +# MSLevel = MS2 +# IonizedPrecursorMass = 466 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +183.3 28.571429 +212.9 17.857143 +317.5 53.571429 +318.7 100 +431.3 17.857143 +449.1 32.142857 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.2384640000546 +# MSLevel = MS2 +# IonizedPrecursorMass = 613 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +226.1 1.066098 +244.1 1.918977 +355.4 0.639659 +369.9 1.492537 +443.3 1.492537 +451.2 3.624733 +475.3 1.066098 +483.9 1.066098 +495.4 4.264392 +508.6 1.492537 +553.1 0.639659 +613.5 100 +636.9 0.639659 +812.4 0.426439 + +# SampleName = 1-Methylnicotinamide +# InChI = InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 +# InChIKey = LDHMAVIPBRSVRG-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -78.21532809072096 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000100000000000000010000000001001010000100000011000110000000000010100001010110001000010000010100101000101100001110111111000000000000000000000000000 +52.8 0.009505 +60.1 0.054651 +64.9 0.014257 +66.8 0.099798 +70.2 0.038018 +72.7 0.007128 +74.4 0.009505 +77.2 0.06178 +78 0.719971 +79.3 0.019009 +80 0.206724 +80.5 0.009505 +82.3 0.014257 +84.3 0.019009 +92.1 4.604966 +93.2 0.247119 +94.1 12.591185 +95 0.023761 +96.3 0.163954 +106.1 0.594036 +108.1 0.705715 +109.1 0.211477 +110.1 1.114411 +119.3 0.242367 +119.9 0.66532 +135.2 0.066532 +137.2 100 +138.1 0.194844 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +43.2 0.742574 +56.1 0.148515 +68.1 1.947195 +70 100 +72.9 0.330033 +74.3 0.09901 +88.2 0.330033 +97.8 0.082508 +808.5 0.09901 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +38.7 0.044456 +42.7 0.160043 +44.8 0.080021 +55.9 0.053348 +68 0.471237 +69.1 0.097804 +70 100 +71.2 0.28452 +72.7 0.151151 +74 0.231173 +86.9 0.044456 +88.1 0.711301 +96.9 0.195608 +97.9 0.133369 +116.4 0.764648 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -178.59180399995012 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +112.1 100 +117 0.461627 +129.8 0.086555 +134.2 0.432776 +174.9 0.375072 +177.4 0.17311 +180.8 0.115407 +198.9 0.375072 +203.1 0.317369 +228.4 2.942874 +239.3 1.240623 +245.4 0.288517 +246.2 0.144259 +275 0.317369 +301.7 0.17311 +308.5 9.261396 +326.4 0.057703 +329.3 0.230814 +455.4 0.923254 + +# SampleName = 1-Methyladenosine +# InChI = InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 +# InChIKey = GFYLSDSUCHVORB-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.67995999998493 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001011110110100011111011110010001000110100001011110001100011101011110111010101111011111111111000000000000000000000000000 +81.7 0.118853 +84.8 0.297133 +95.4 0.059427 +106.1 0.074283 +110.3 0.148566 +114.1 1.084534 +122.4 1.025108 +123.5 0.04457 +127.2 1.708513 +133.1 0.074283 +136.2 0.564552 +139.3 0.311989 +143.3 0.04457 +146.8 0.549695 +147.8 1.233101 +150.2 5.571238 +151.9 0.13371 +161 0.846828 +167.1 0.356559 +170.5 0.04457 +174.5 0.059427 +175 0.118853 +176 0.22285 +182.5 0.08914 +184.3 0.549695 +191.2 0.519982 +193.1 0.059427 +195.6 0.08914 +205.4 0.505126 +206.3 0.08914 +207.1 0.118853 +209.7 0.059427 +220.3 0.118853 +222.2 0.13371 +229.3 0.148566 +247.3 0.103996 +247.7 0.118853 +249.9 0.207993 +264 0.148566 +265.5 2.852474 +282.5 100 + +# SampleName = 1-Methyladenosine +# InChI = InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 +# InChIKey = GFYLSDSUCHVORB-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.67995999998493 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001011110110100011111011110010001000110100001011110001100011101011110111010101111011111111111000000000000000000000000000 +56.8 0.230097 +61.4 0.069029 +70.7 1.035435 +78.3 0.253106 +85.1 1.38058 +103.8 0.115048 +105 0.483203 +114 1.173493 +117.1 0.207087 +117.5 0.046019 +120.7 0.207087 +122.2 1.35757 +123 0.069029 +124.4 0.046019 +127 0.828348 +131 0.253106 +133 0.230097 +134.1 0.276116 +135.2 0.230097 +135.9 0.368155 +136.4 0.069029 +139.1 0.184077 +146 0.161068 +147.3 0.782329 +148 0.644271 +148.4 0.276116 +150.3 100 +151.5 0.069029 +157.4 0.046019 +161.2 0.7133 +163.1 0.138058 +167 0.391164 +176.8 0.138058 +180.3 0.046019 +184 0.598251 +191.2 0.552232 +194.6 0.115048 +201.2 0.046019 +204.9 0.115048 +206.4 0.161068 +207.6 0.069029 +236.1 0.253106 +237.4 0.092039 +247.4 0.207087 +249.9 0.115048 +263.9 0.115048 +282.4 15.899678 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +62.7 11.666667 +69.3 8.333333 +70.3 5 +77.8 6.666667 +84.5 6.666667 +89.2 8.333333 +90 25 +95.4 6.666667 +102.5 18.333333 +117.1 100 +130 28.333333 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -178.59180399995012 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +112.2 100 +117 0.594256 +119.8 0.198085 +133.9 2.67415 +146.7 0.099043 +175.3 2.608121 +176 0.297128 +203.1 0.198085 +245.1 0.39617 +273.4 0.099043 +308.6 3.004292 +455.4 0.363156 + +# SampleName = 3-INDOLEBUTYRIC ACID +# InChI = InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) +# InChIKey = JTEDVYBZBROSJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +45.8 19.166667 +56.9 4.166667 +70.6 8.333333 +71.3 4.166667 +74.7 6.666667 +78.3 5 +80.8 5 +83.1 15 +84.8 7.5 +88.9 5.833333 +94.9 6.666667 +95.9 10.833333 +98 7.5 +98.9 10.833333 +102.9 3.333333 +107.1 7.5 +109.1 25 +110.9 3.333333 +112.9 25 +123 19.166667 +126.1 23.333333 +127.1 48.333333 +130.1 6.666667 +133.5 2.5 +140.1 45.833333 +140.9 14.166667 +144 35 +145.2 12.5 +151.1 10 +155.1 18.333333 +158.2 4.166667 +168.1 18.333333 +169.3 30 +170.3 20.833333 +186.1 100 +187 22.5 +187.6 5 +204.5 52.5 + +# SampleName = 1-Methyladenosine +# InChI = InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 +# InChIKey = GFYLSDSUCHVORB-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.67995999998493 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001011110110100011111011110010001000110100001011110001100011101011110111010101111011111111111000000000000000000000000000 +68.9 0.87146 +69.4 0.43573 +78.9 0.43573 +82.2 0.762527 +85 0.653595 +94 0.87146 +95.2 1.525054 +95.9 0.43573 +103.2 1.198257 +105.3 0.980392 +109.4 6.971678 +117.3 0.43573 +119 0.762527 +122.4 0.43573 +133.1 5.77342 +133.8 1.416122 +135.3 2.069717 +149.5 1.089325 +150.4 100 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +76.9 33.333333 +89 100 +89.8 58.333333 + +# SampleName = Hydroxyurea +# InChI = InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4) +# InChIKey = VSNHCAURESNICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -34.553368000004525 +# MSLevel = MS2 +# IonizedPrecursorMass = 77 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000100000100000000001000000000000011011000011000000000000000110000001000100010000001010010101000010000000100100000100100001111010010000000000000000000000000000 +22.9 26.666667 +42 46.666667 +43.1 100 +58.4 13.333333 + +# SampleName = Histidinol +# InChI = InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 +# InChIKey = ZQISRDCJNBUVMM-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 142 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110111000001100011000000010000101100000001110001000010000011100101000101101011110011011000000000000000000000000000 +41 0.480425 +42.1 0.511091 +43 0.194214 +44.2 0.776858 +52.2 0.275989 +53.2 0.603087 +54.1 7.482367 +56.2 1.604825 +57.1 0.163549 +57.8 0.061331 +60.1 6.664622 +67 0.633752 +68.1 7.737913 +69 1.022181 +69.9 0.204436 +73.8 0.061331 +76.9 0.173771 +78 0.143105 +80 3.751405 +81 100 +82 7.461924 +83.1 9.802719 +86.3 0.091996 +91.2 0.235102 +91.4 0.102218 +95.1 19.932536 +96.2 0.122662 +98.1 0.204436 +107 0.889298 +109.1 0.122662 +109.5 0.040887 +124.1 0.255545 +124.7 0.071553 +142.1 0.183993 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -34.21901999996635 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +43.7 0.361337 +50.2 59.530262 +54 4.155375 +58.1 0.903342 +62.7 1.084011 +67.9 9.846432 +73 0.903342 +76.2 100 +79.9 11.382114 +81.8 0.63234 +84.2 0.903342 +86.9 0.451671 +90.9 4.968383 +93.8 0.722674 +94.9 0.451671 +98.7 0.722674 +104 0.542005 +104.9 1.355014 +108.1 20.054201 +110.2 2.710027 +118.7 7.859079 +122.1 3.974706 +123.1 10.298103 +131.6 1.084011 +140.1 51.671183 +150.7 0.542005 +165.1 0.361337 + +# SampleName = Hydroxyurea +# InChI = InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4) +# InChIKey = VSNHCAURESNICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -34.553368000004525 +# MSLevel = MS2 +# IonizedPrecursorMass = 77 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000100000100000000001000000000000011011000011000000000000000110000001000100010000001010010101000010000000100100000100100001111010010000000000000000000000000000 +40.7 3.864734 +42.9 6.280193 +60.1 100 +76.8 1.207729 + +# SampleName = Hexamethylene tetramine +# InChI = InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 +# InChIKey = VKYKSIONXSXAKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.4723839999765 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000010010000110000000000010110001000000100000001110000010000000011000100100100001011010010101000000000000000000000000000 +42.1 0.524598 +44.2 0.477967 +58.1 0.629517 +60 0.15155 +69.1 0.384705 +71 7.507578 +78 9.501049 +81 0.116577 +83.2 0.174866 +85.1 19.818139 +96 7.087899 +98.1 16.752157 +105.5 0.606202 +106 32.839823 +112.1 75.250641 +124.1 23.77011 +141.2 100 + +# SampleName = 3-INDOLEBUTYRIC ACID +# InChI = InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) +# InChIKey = JTEDVYBZBROSJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +43.3 38.709677 +45.9 45.16129 +54.7 19.354839 +57.1 25.806452 +58.8 25.806452 +66.6 16.129032 +67.4 22.580645 +69 83.870968 +71.1 41.935484 +79.2 19.354839 +80.9 70.967742 +82.5 16.129032 +84.3 25.806452 +85.1 25.806452 +94.8 12.903226 +96 48.387097 +97 16.129032 +97.7 100 +99.1 41.935484 +102.2 38.709677 +105.9 29.032258 +109.2 38.709677 +110.3 25.806452 +111.2 32.258065 +113.4 77.419355 +115.4 6.451613 +117.2 29.032258 +121.8 16.129032 +122.7 12.903226 +123.4 51.612903 +124.3 32.258065 +126.2 80.645161 +126.8 54.83871 +130.1 87.096774 +133.8 25.806452 +144.2 38.709677 +150.4 16.129032 +158.2 41.935484 +168.2 22.580645 +204.3 29.032258 + +# SampleName = Hydroxyurea +# InChI = InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4) +# InChIKey = VSNHCAURESNICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -34.553368000004525 +# MSLevel = MS2 +# IonizedPrecursorMass = 77 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000100000100000000001000000000000011011000011000000000000000110000001000100010000001010010101000010000000100100000100100001111010010000000000000000000000000000 +40.4 9.52381 +43 100 +60.2 64.285714 + +# SampleName = 3-INDOLEBUTYRIC ACID +# InChI = InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) +# InChIKey = JTEDVYBZBROSJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +46.2 2.5 +50.1 4.583333 +67.8 1.666667 +78.2 3.333333 +81.9 6.041667 +83 3.75 +83.8 1.25 +98.9 2.291667 +104.9 1.666667 +107.3 0.416667 +110.6 1.041667 +112.9 3.541667 +114.2 1.458333 +127.2 6.25 +140.1 21.875 +141.5 1.25 +143.1 1.666667 +144.2 10.833333 +145.3 2.291667 +155 4.583333 +158 12.5 +159.3 25.416667 +167.8 2.5 +169.3 14.583333 +170 6.041667 +172.1 7.5 +173.6 0.625 +185.9 20.416667 +187.2 80.416667 +204.2 100 + +# SampleName = 5-Hydroxylysine +# InChI = InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1 +# InChIKey = YSMODUONRAFBET-AKGZTFGVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +44 0.188476 +46.2 0.848142 +54 0.121163 +55.2 15.670436 +56.3 12.977921 +57.1 0.215401 +58.2 3.123317 +59.1 10.164243 +64.9 0.148088 +67 1.30587 +70 1.696284 +72 0.336564 +73.9 12.587507 +79.8 0.780829 +82.3 57.848681 +83 1.467421 +84 7.902531 +84.9 0.080775 +86 0.107701 +87.9 0.05385 +98.9 0.955843 +100 8.992999 +102.1 0.148088 +105.9 0.134626 +108.7 0.026925 +110.1 0.41734 +111 0.067313 +114 0.565428 +117.1 0.323102 +118.3 100 +128.2 4.954227 +130 0.323102 +132.1 0.148088 +146 0.551966 + +# SampleName = Hexamethylene tetramine +# InChI = InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 +# InChIKey = VKYKSIONXSXAKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.4723839999765 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000010010000110000000000010110001000000100000001110000010000000011000100100100001011010010101000000000000000000000000000 +42 19.468729 +43.9 4.135844 +58.3 5.480834 +69.1 3.3961 +71 16.106254 +78 100 +78.8 0.63887 +83.2 1.311365 +85.1 55.95158 +96 31.30464 +98.1 9.683927 +106.2 14.828514 +112.1 60.759919 +123.9 2.62273 +141 12.441157 + +# SampleName = Hexamethylene tetramine +# InChI = InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 +# InChIKey = VKYKSIONXSXAKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.4723839999765 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000010010000110000000000010110001000000100000001110000010000000011000100100100001011010010101000000000000000000000000000 +42.2 37.281636 +44.2 4.175543 +50.9 1.363443 +51.3 0.298253 +58.1 1.533873 +68.8 0.255646 +71 2.386025 +78 100 +83 0.894759 +85.2 6.263315 +96 12.654452 +98 0.426076 +105.9 0.553899 +112.2 4.388581 +141.2 0.298253 + +# SampleName = Histidinol +# InChI = InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 +# InChIKey = ZQISRDCJNBUVMM-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 142 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110111000001100011000000010000101100000001110001000010000011100101000101101011110011011000000000000000000000000000 +38.8 0.028881 +42.2 0.09627 +42.9 0.067389 +44.1 0.6787 +53.1 0.072202 +54.2 0.423586 +55.8 0.086643 +56.1 0.283995 +57.2 0.043321 +58.3 0.038508 +60.1 4.572804 +67.2 0.086643 +68 1.574007 +69.1 0.943442 +73.9 0.072202 +77.8 0.062575 +80.1 2.599278 +81.1 100 +82.2 2.180505 +83 10.276775 +86.2 0.033694 +90.9 0.129964 +91.5 0.024067 +92.9 0.12515 +95.2 25.651023 +96.3 0.20698 +97.1 0.943442 +98.2 0.202166 +98.9 0.115523 +107 3.152828 +109.1 0.192539 +124.1 4.731649 +124.9 1.684717 +142.2 1.140794 + +# SampleName = 3-INDOLEBUTYRIC ACID +# InChI = InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) +# InChIKey = JTEDVYBZBROSJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +42.7 46.153846 +66.6 38.461538 +69.8 69.230769 +80.1 69.230769 +106.1 76.923077 +117.5 100 +129.9 84.615385 +142.7 53.846154 +170.2 23.076923 + +# SampleName = 5-Hydroxylysine +# InChI = InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1 +# InChIKey = YSMODUONRAFBET-AKGZTFGVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +41 1.165501 +43.7 1.010101 +46 4.118104 +53.3 1.709402 +54 0.777001 +55.1 41.802642 +56.3 37.373737 +57.1 1.010101 +58.3 100 +59.2 27.195027 +65.2 2.408702 +66.9 6.060606 +68.3 1.165501 +69.1 1.476301 +70 1.942502 +74.1 2.719503 +76.6 0.543901 +80.3 2.331002 +82.2 7.614608 +84.1 1.398601 +117.3 0.777001 +118 1.864802 +127.8 1.010101 + +# SampleName = Hexamethylene tetramine +# InChI = InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 +# InChIKey = VKYKSIONXSXAKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.4723839999765 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000010010000110000000000010110001000000100000001110000010000000011000100100100001011010010101000000000000000000000000000 +42.2 66.283084 +44.1 5.408516 +51.1 9.896433 +56.5 0.23015 +58.3 0.805524 +70.9 0.920598 +78.2 100 +96.1 5.063291 + +# SampleName = 3-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 +# InChIKey = FSASIHFSFGAIJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.42122399997697 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110011100000001001010010001000000100000001110000000000101010000101000101100001010111101000000000000000000000000000 +40.9 0.464306 +42.2 1.189785 +44.6 0.290192 +50 1.508996 +54 0.406268 +55.2 1.567034 +57.3 0.232153 +65.2 0.493326 +65.9 0.377249 +67 0.34823 +68.1 0.609402 +69.1 1.01567 +73.2 4.294835 +77.2 0.232153 +78.1 1.915264 +79.3 0.522345 +81.2 1.508996 +82 0.899594 +86.8 0.34823 +92.2 0.406268 +93 0.377249 +94 0.203134 +95.9 0.69646 +100.8 1.770168 +108.3 3.366222 +109.4 0.261172 +115.2 2.40859 +117.8 0.319211 +123.3 0.290192 +131.9 4.643064 +133 11.375508 +150.1 100 + +# SampleName = Hyoscyamine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1 +# InChIKey = RKUNBYITZUJHSG-QKPAOTATSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +74.1 0.007101 +82.2 0.003787 +82.5 0.002367 +85.9 0.02225 +111.3 0.003787 +114.1 0.008048 +120.9 0.002367 +124.1 0.035506 +132.4 0.005208 +136.7 0.004734 +137.9 0.003787 +141.8 0.021777 +148.3 0.01941 +148.5 0.002367 +160.1 0.006154 +176.1 0.008995 +182.1 0.003787 +186.9 0.001894 +192.5 0.006628 +201.5 0.001894 +214.2 0.016096 +216.9 0.007101 +230.2 0.16522 +254.5 0.001894 +258.4 0.009942 +258.9 0.000947 +273.7 0.039293 +290.4 100 +460.4 0.003787 +506.6 0.00284 +568.3 0.004261 + +# SampleName = Histidinol +# InChI = InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 +# InChIKey = ZQISRDCJNBUVMM-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 142 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110111000001100011000000010000101100000001110001000010000011100101000101101011110011011000000000000000000000000000 +50.2 0.017299 +53.9 0.004718 +60.2 0.00629 +61.4 0.015726 +69.2 0.136818 +71.2 0.009436 +73.9 0.122665 +78 0.463924 +79.8 0.017299 +80.9 0.746996 +82.3 0.037743 +83.2 0.231176 +91.8 0.012581 +95 0.44348 +97.2 0.018871 +97.8 0.017299 +105.9 0.037743 +107.2 0.268919 +109.8 0.017299 +110.5 0.02988 +124.2 15.487199 +125.2 1.388627 +141.4 0.039316 +142.3 100 + +# SampleName = Hyoscyamine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1 +# InChIKey = RKUNBYITZUJHSG-QKPAOTATSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +32.2 0.156648 +41.2 0.104432 +42.1 0.208864 +43.1 0.084851 +44 0.763658 +52.8 0.032635 +55.3 0.554794 +56.2 0.496051 +57.3 1.044318 +58.3 0.613537 +65.2 0.874617 +67 27.746231 +68.2 4.52973 +68.9 0.593956 +70 5.854709 +73.7 0.052216 +77 29.391032 +78.3 0.110959 +79.1 4.170746 +79.9 0.300241 +81.3 1.174858 +82.2 11.794269 +83.1 7.375498 +84.3 0.110959 +85 0.039162 +86.2 0.228445 +90.4 0.039162 +91.2 60.452973 +93.2 100 +94.1 1.553423 +95.2 14.842373 +96.1 7.603942 +97.2 0.731023 +98.2 2.754389 +99.8 0.019581 +102.3 0.104432 +103.2 17.655506 +105.1 0.339403 +107.1 0.665753 +108.1 1.318452 +109.2 2.095164 +110.1 0.176229 +111.4 0.176229 +112.9 0.052216 +117.3 0.06527 +118.1 0.019581 +121.3 4.666797 +122.2 0.881144 +123.5 0.13054 +124.3 61.536453 +125.2 0.580902 +125.9 0.032635 +129.4 0.078324 +140.2 1.703544 +142.1 8.17179 +156.9 0.019581 +290.5 0.208864 + +# SampleName = Methylene blue +# InChI = InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 +# InChIKey = RBTBFTRPCNLSDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.8709960907113 +# MSLevel = MS2 +# IonizedPrecursorMass = 285 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000100000000000000010000000010000001000110100001000010010001000000100000001110010000000101010001101100111000001010111101000000000000000000000000000 +50 0.03014 +54.2 0.055257 +67.8 0.165771 +80.9 0.025117 +98.9 0.055257 +102.1 0.055257 +113.7 0.010047 +115.1 0.035164 +123.2 0.06028 +142.3 0.01507 +149 0.055257 +154 0.050234 +161.3 0.607826 +162.8 0.03014 +176 0.105491 +181.2 0.06028 +189.4 0.01507 +207.2 0.025117 +211 0.03014 +221.6 0.020093 +249.6 0.065304 +268.4 0.140654 +269.5 0.140654 +281.6 0.010047 +284.5 100 + +# SampleName = Histidinol +# InChI = InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 +# InChIKey = ZQISRDCJNBUVMM-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.48797199998194 +# MSLevel = MS2 +# IonizedPrecursorMass = 142 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110111000001100011000000010000101100000001110001000010000011100101000101101011110011011000000000000000000000000000 +38.9 0.030279 +44 0.472355 +56 0.411797 +60 1.725913 +69.2 2.077151 +74 0.314903 +79.1 0.060558 +80 1.09005 +81.1 85.968631 +82.2 0.205898 +83.2 10.452371 +91.4 0.042391 +95.1 26.936353 +97 1.211167 +97.8 0.07267 +99 0.096893 +107.2 7.006601 +108.9 0.054503 +109.5 0.030279 +110 0.024223 +124.2 100 +125.1 15.963181 +140.2 0.036335 +142.1 31.151214 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -34.21901999996635 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +40 1.404494 +50.1 5.617978 +58.1 55.05618 +58.6 0.842697 +63 1.685393 +68 1.404494 +71.3 3.089888 +72.9 7.022472 +76 100 +78.9 1.404494 +80 12.921348 +81 1.404494 +83.5 1.123596 +84.5 1.685393 +86.8 0.842697 +89.2 1.404494 +90.8 1.404494 +94.9 1.966292 +101.7 2.808989 +104.9 10.11236 +107.8 5.05618 +109.7 3.089888 +119 1.685393 +122.2 5.617978 +122.9 10.955056 +134.8 3.089888 +140.1 30.05618 +149 2.808989 + +# SampleName = Neomycin +# InChI = InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2 +# InChIKey = PGBHMTALBVVCIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +43.2 2.586207 +44.2 5.172414 +54.8 2.298851 +55.2 4.597701 +56.2 7.183908 +57.1 5.172414 +60.1 13.505747 +64.8 0.862069 +66.7 1.436782 +68 50.862069 +69.1 28.448276 +69.9 13.793103 +70.9 7.183908 +71.9 18.390805 +73.3 10.344828 +78.2 2.873563 +80.2 100 +80.8 6.896552 +82.1 11.781609 +83.1 12.643678 +84.3 52.011494 +85.1 13.505747 +86.4 14.08046 +94.9 3.735632 +96.3 44.54023 +97.3 33.62069 +98.1 27.873563 +98.9 1.149425 +102.1 27.298851 +105.3 2.586207 +107.1 3.735632 +108 22.126437 +109.2 6.321839 +110.1 7.471264 +110.6 1.724138 +112.4 1.724138 +114.3 53.735632 +123.1 1.149425 +124.9 14.08046 +126.2 3.448276 +133.9 5.45977 +138.2 0.862069 +143.2 1.436782 +144 6.609195 +145.5 5.172414 +153.9 1.149425 +155.7 1.149425 +161 4.885057 +163 12.931034 +163.7 1.436782 +174 1.149425 + +# SampleName = Sisomicin +# InChI = InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 +# InChIKey = URWAJWIAIPFPJE-YFMIWBNJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.5 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000100010101000011101010111100010001101100100001011001101011100011110110110111111011111110111000000000000000000000000000 +42 1.408987 +43.2 0.418888 +43.9 1.980198 +45.1 0.380807 +45.3 0.114242 +46.2 0.076161 +52.6 0.152323 +54.9 0.49505 +55.3 1.56131 +56.3 5.369383 +57.4 2.779893 +58.3 8.263519 +60.2 1.218583 +65.1 4.112719 +66.9 5.445545 +68 13.937548 +69.3 2.132521 +70.1 11.309977 +71.1 18.431074 +72 42.269612 +73.3 2.284844 +74 3.884235 +78.9 0.875857 +80.2 26.923077 +81.2 10.472201 +82.2 60.281797 +83.3 11.081493 +84.2 62.833206 +85.3 3.808073 +86.2 41.622239 +87.2 1.56131 +88.1 4.988576 +88.9 0.875857 +90 0.609292 +92.1 34.691546 +93 3.046458 +94.2 3.274943 +95 1.827875 +96.3 10.39604 +97.2 2.208682 +98 10.624524 +99 34.234577 +100.3 53.731912 +101.3 9.634425 +102 20.33511 +103.2 0.152323 +105.7 0.304646 +106.9 0.685453 +108.1 2.399086 +109.2 85.872049 +110 91.089109 +111.1 4.265042 +112.2 100 +113.3 6.854532 +114.2 27.303884 +116.2 0.418888 +118.1 28.560548 +118.9 0.304646 +120.3 0.837776 +121 0.990099 +122.5 0.837776 +123.3 1.599391 +124.1 3.541508 +126.3 1.370906 +127.2 84.158416 +128.1 3.008378 +129 1.332826 +130.1 0.609292 +132.1 0.304646 +133 0.723534 +134 0.456969 +134.9 0.647372 +135.8 0.875857 +137.2 0.456969 +138.3 0.571211 +140 0.723534 +142.1 24.409749 +143.4 0.53313 +145.1 9.444021 +145.9 2.932216 +147.2 0.190404 +147.9 0.266565 +149 0.342727 +150.2 0.266565 +151.5 0.647372 +152.2 0.685453 +155.9 0.152323 +157.3 1.865956 +158.1 1.142422 +160.1 13.137852 +160.9 0.304646 +163.3 29.474486 +165.5 0.342727 +169.3 0.342727 +170 0.380807 +173.2 16.603199 +175.1 4.645849 +179.1 0.152323 +181.3 0.228484 +183.9 0.228484 +187.2 2.361005 +199.4 1.142422 +201.4 1.980198 +205.1 0.875857 +208.3 0.304646 +211.2 0.49505 +213 0.723534 +215.2 0.456969 +219.1 0.875857 +220.2 0.380807 +225.3 0.266565 +226.3 2.475248 +236.1 0.228484 +237.2 1.256664 +254.4 8.682407 +271.6 0.609292 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.2930280000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 472 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +68.8 0.009405 +84 0.025863 +89.9 0.086993 +97 0.265682 +100.2 0.021161 +102.4 0.03997 +114.1 0.11991 +115.3 0.047023 +118 0.110505 +119 0.011756 +121 0.209254 +124.3 0.122261 +129.4 0.016458 +131.9 0.082291 +132.1 0.063482 +135.4 0.112856 +142.1 0.317408 +150.2 46.642528 +154 0.016458 +160.2 7.497884 +160.9 0.14107 +163.4 0.021161 +164.3 41.639236 +165 0.021161 +165.9 0.011756 +168 0.007054 +174.5 0.03997 +175.1 0.037619 +176 0.023512 +178.3 0.150475 +179.3 0.042321 +186.8 0.018809 +188.2 0.075237 +189.3 0.028214 +190.1 0.032916 +192.5 0.536067 +195.5 0.173987 +196.2 0.098749 +196.8 0.014107 +199.1 0.032916 +202.5 0.333866 +203.9 0.025863 +204.6 0.014107 +206.3 0.07994 +211.6 0.018809 +214.2 0.037619 +216.3 0.049375 +220.5 0.098749 +221.5 0.021161 +222.3 0.157528 +228.5 0.054077 +229.4 0.049375 +230.1 0.021161 +231.3 0.018809 +232.2 0.597197 +233.1 0.084642 +233.7 0.021161 +244.6 0.032916 +246.3 0.244522 +248.2 0.021161 +249.5 0.011756 +250.5 0.072886 +250.9 0.018809 +256.3 0.016458 +260.5 0.03997 +261.1 0.058779 +262.4 0.162231 +263.2 0.089344 +264.2 0.8041 +274.7 0.272736 +281.5 0.839368 +291.5 2.092542 +292.5 4.044014 +295.5 0.108154 +305.7 0.091696 +307.4 0.011756 +308.8 0.188094 +309.5 100 +454.3 0.848773 +472.7 5.393586 + +# SampleName = Hyoscyamine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1 +# InChIKey = RKUNBYITZUJHSG-QKPAOTATSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +62.7 0.002162 +68.8 0.009367 +71.1 0.007926 +72.8 0.002162 +73.9 0.016572 +83.2 0.009367 +86.4 0.039629 +91.2 0.012969 +93.2 0.212554 +94.6 0.003603 +95.1 0.010808 +96.4 0.004323 +97 0.002162 +103.9 0.005044 +104.8 0.005044 +109.3 0.002882 +111.4 0.017293 +112.9 0.005044 +121.2 0.007926 +124.2 5.318183 +124.9 0.024498 +128.8 0.006485 +134.8 0.001441 +139 0.007205 +142 0.028821 +148.3 0.147707 +148.8 0.003603 +159.7 0.004323 +166.4 0.003603 +176.5 0.006485 +183.2 0.003603 +185.1 0.001441 +191.5 0.003603 +199 0.002162 +201 0.003603 +214 0.021616 +230.5 0.012969 +255.4 0.005764 +259.6 0.003603 +260.6 0.311987 +272.2 0.005764 +273.7 0.005044 +290.5 100 +291.2 0.006485 + +# SampleName = Nalidixate +# InChI = InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) +# InChIKey = MHWLWQUZZRMNGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010000000000000010000000001110000000100010000000111110001000000101000001111001100000001111100111110111011111111111111000000000000000000000000000 +44.3 0.1554 +71.1 0.252525 +73.1 0.174825 +81.9 0.058275 +85.4 0.174825 +95.5 0.097125 +97.8 0.097125 +98.2 0.19425 +99 0.407925 +101.3 0.213675 +104.3 0.0777 +107 0.11655 +108.8 0.174825 +110 0.097125 +113.3 0.135975 +115.2 0.174825 +120.7 0.058275 +123.4 0.135975 +128 0.058275 +130.9 0.621601 +132.2 0.582751 +143.1 0.252525 +144.2 3.069153 +146.8 0.11655 +150.5 0.097125 +159 2.855478 +162.5 0.03885 +187.1 79.467754 +196.7 0.058275 +205.5 3.302253 +214 0.11655 +215.3 100 +216.6 0.058275 +233.5 5.439005 + +# SampleName = 4-Pyridoxate +# InChI = InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) +# InChIKey = HXACOUQIXZGNBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799999578 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000010100010110000000000100110000000101001100010000011110011010001011111101111111000000000000000000000000000 +44.7 0.033838 +68.8 0.033838 +70.9 0.012689 +73.1 0.655613 +76.1 0.046527 +78.2 0.038068 +81 0.088825 +83 0.088825 +83.4 0.021149 +85 0.038068 +88.9 0.253786 +91.2 0.029608 +92.3 0.050757 +93.3 0.012689 +94.9 0.046527 +97.1 0.131123 +102.2 2.000677 +103.7 0.050757 +105.2 1.306996 +105.8 0.203029 +106.7 0.296083 +109 0.109974 +110.1 0.088825 +111 0.059217 +113.3 0.786735 +117.1 0.148042 +119.9 0.097284 +120.8 0.186109 +122.2 0.038068 +123.4 0.050757 +124 0.054987 +131.1 0.215718 +135.2 0.613315 +136 0.054987 +138.1 1.082819 +148.3 32.070045 +149.1 0.587937 +151.3 0.105744 +164.8 0.033838 +166.3 100 +167.2 1.971068 +183.1 0.025379 +184.2 15.341342 + +# SampleName = Methylene blue +# InChI = InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 +# InChIKey = RBTBFTRPCNLSDE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.8709960907113 +# MSLevel = MS2 +# IonizedPrecursorMass = 285 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000100000000000000010000000010000001000110100001000010010001000000100000001110010000000101010001101100111000001010111101000000000000000000000000000 +68 0.150665 +71.7 0.009617 +82.7 0.016028 +86.1 0.150665 +101.6 0.019234 +103.8 0.044879 +107.3 0.009617 +132.1 0.092964 +133.2 0.048085 +137.1 0.009617 +142 0.012823 +148.9 0.009617 +152 0.016028 +161.2 0.468024 +169.7 0.006411 +176.4 0.048085 +181.2 0.022439 +194.8 0.019234 +197.8 0.006411 +204.9 0.012823 +210.1 0.038468 +217.7 0.028851 +220.6 0.028851 +234.4 0.032056 +235.3 0.038468 +249.3 0.096169 +252.6 0.035262 +267.5 0.269274 +268 0.048085 +284.4 100 + +# SampleName = Hexamethylene tetramine +# InChI = InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 +# InChIKey = VKYKSIONXSXAKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -113.4723839999765 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000000000000000000000000010010000110000000000010110001000000100000001110000010000000011000100100100001011010010101000000000000000000000000000 +51 0.021824 +55 0.08106 +60.1 0.043648 +68.7 0.034295 +70.8 0.031177 +72.9 0.112237 +77.3 0.155885 +78 0.037412 +81 0.049883 +81.2 0.037412 +83.1 0.028059 +85 0.187062 +87 0.031177 +91.1 0.012471 +95.9 0.099766 +98 0.776306 +105.2 0.227592 +106 1.072486 +109.1 0.068589 +112.3 2.534684 +122.9 0.031177 +124.1 30.858924 +141.2 100 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +21.6 0.061723 +35.1 1.41081 +35.8 0.149899 +40.9 0.114628 +50 0.502601 +50.9 0.32625 +55.4 0.044088 +57.2 0.026453 +68.8 0.044088 +70.1 8.156247 +72.9 1.155101 +73.9 0.352703 +78.3 0.052905 +79.1 0.555507 +83.2 3.244864 +84.3 0.044088 +87 0.141081 +88.2 0.484966 +89.7 0.026453 +96.9 0.29098 +98.2 0.176351 +101.1 0.634865 +115.3 31.531611 +116.2 83.555242 +133 100 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +57.9 1.760563 +77 3.521127 +89 8.450704 +90.7 1.408451 +115.3 100 +117 0.704225 +140.2 3.521127 +140.4 2.112676 +141.3 5.985915 +167.8 2.816901 +181.9 2.816901 +183.1 2.464789 + +# SampleName = 1-Methyladenosine +# InChI = InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 +# InChIKey = GFYLSDSUCHVORB-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.67995999998493 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001011110110100011111011110010001000110100001011110001100011101011110111010101111011111111111000000000000000000000000000 +57.2 0.632078 +59 0.289702 +71.1 1.474849 +79.5 0.105346 +84.9 0.869107 +105.1 1.448512 +106.4 0.105346 +110.4 0.105346 +111 0.07901 +114 0.684751 +114.4 0.526732 +118.8 0.131683 +120.4 0.210693 +122.3 0.316039 +131.1 0.316039 +133.1 0.474058 +134.7 0.289702 +135.6 0.263366 +136.4 0.105346 +137.9 0.92178 +142.9 0.052673 +147 0.474058 +148.3 0.605741 +149 0.342376 +150.2 100 +161.1 0.368712 +167 0.184356 +191.1 0.869107 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +36.2 0.04363 +43 0.574462 +44.8 0.21815 +46.2 0.516289 +50.1 0.341768 +54.9 0.189063 +56.1 0.094532 +60.2 10.231239 +61.2 0.363583 +67.2 0.08726 +68.1 0.276323 +69.1 2.654159 +71 0.668994 +74.9 0.029087 +77.9 0.17452 +83.3 3.119546 +84.4 0.058173 +86.2 77.028796 +87.2 100 +90.9 0.050902 +92.8 0.26178 +99.9 0.036358 +101.1 0.065445 +104.1 23.763816 +111.3 15.197789 +114.2 0.494474 +128.2 19.495346 +129.1 7.155323 +146.2 93.382781 + +# SampleName = D-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 +# InChIKey = AHLPHDHHMVZTML-SCSAIBSYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +46 0.447094 +55.3 0.670641 +60.1 0.372578 +70.2 100 +73.3 3.129657 +73.8 1.564829 +83.3 1.71386 +88.1 7.973174 +98.3 1.862891 +99.4 0.52161 +101 0.968703 +115.1 3.278689 +116.2 37.034277 + +# SampleName = Neomycin +# InChI = InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2 +# InChIKey = PGBHMTALBVVCIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +40.4 0.297841 +42.6 0.22338 +44 0.893522 +50.2 0.521221 +56.2 1.563663 +56.5 1.042442 +60.1 1.935964 +68.2 4.914371 +68.9 1.787044 +69.9 1.563663 +70.9 1.340283 +71.7 4.020849 +73 7.818317 +73.6 0.595681 +78.1 1.042442 +80 39.314966 +81.3 0.967982 +82.2 3.276247 +83 3.648548 +84.3 10.126582 +85 3.201787 +86.3 5.435592 +88.3 0.297841 +89.7 0.446761 +95.1 1.787044 +96 16.530156 +97.1 13.47729 +98 23.827252 +101.1 1.638124 +101.9 5.882353 +104.9 1.787044 +106 0.819062 +107.2 1.489203 +108.1 14.445272 +109.4 4.169769 +110.5 0.893522 +111.9 0.744602 +114.2 100 +115.1 1.489203 +119.3 0.372301 +119.8 0.893522 +121.2 3.127327 +122.1 0.521221 +124 0.372301 +125 26.656739 +126.3 10.126582 +128.2 1.116902 +132.9 0.670141 +134 3.723008 +134.7 0.446761 +138.2 0.595681 +138.6 0.22338 +143.1 10.871184 +144 9.00968 +145.1 3.871929 +146.1 1.265823 +148.4 0.893522 +155 0.521221 +161.1 52.271035 +161.7 2.010424 +163.3 86.37379 +164.2 0.595681 +165.5 0.521221 +166.9 1.712584 +168.7 0.297841 +173.2 2.903946 +173.6 0.521221 +185.1 0.893522 +186.8 2.903946 +193.3 1.638124 +197.3 0.372301 +203.6 14.743112 +205.1 2.680566 +223.3 0.670141 +239.2 1.116902 +241.3 5.882353 +245.4 0.297841 +257.2 2.084885 +259.3 4.914371 +262.9 0.372301 +270.5 0.670141 +271.2 0.22338 +277.2 1.340283 +295.6 2.829486 +420.7 0.670141 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.78674799998339 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +42.2 1.188389 +55.4 0.136372 +56.4 0.194818 +67.8 0.116891 +69.1 100 +73.9 0.272745 +118.9 0.058445 + +# SampleName = Methoxamine +# InChI = InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 +# InChIKey = WJAJPNHVVFWKKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -128.11940399996047 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000010001010000000000000000110000000010001100010000000101011010111110001111111111000000000000000000000000000 +41.2 0.081126 +42.2 0.2202 +42.8 0.289737 +44.1 0.040563 +45 0.063742 +55.1 0.16515 +56.2 2.819146 +57.1 0.327403 +65.1 0.014487 +67 0.078229 +69.3 0.185432 +71.1 0.037666 +74.1 0.492554 +74.9 0.040563 +77.1 0.457785 +77.9 0.057947 +79.1 0.69537 +80.2 0.040563 +81 0.417222 +83.1 0.089819 +85.3 0.084024 +89 0.086921 +89.9 0.008692 +91.2 3.682564 +92 0.028974 +93.2 1.263255 +93.9 0.252072 +95.1 0.338993 +98.4 0.008692 +102.9 1.019876 +104.4 0.147766 +105.1 4.218578 +106.2 0.440401 +107.2 1.935446 +108 0.617141 +109.2 2.03106 +110.2 0.367967 +111.1 0.06664 +112.7 0.049255 +115.3 0.663499 +115.9 0.1101 +117.2 2.607637 +118.2 1.060439 +119.1 6.719013 +120.2 0.973518 +121.3 18.12308 +122.2 0.478067 +123.1 9.170192 +124.1 0.68378 +125.2 0.112998 +126.9 0.199919 +128.3 0.141971 +129.1 0.185432 +130 5.45286 +131 17.442197 +132.1 3.210291 +133.2 0.492554 +134.2 1.15895 +135.1 12.510865 +136.1 6.562554 +137.1 8.981862 +138.2 33.186533 +138.9 0.159356 +141 0.040563 +144.1 0.579475 +145.3 0.790983 +146.1 3.925943 +147 63.971142 +148.2 3.734716 +149.4 3.378339 +150.2 0.405632 +151.2 0.385351 +152.4 0.147766 +153.2 2.540998 +156.2 0.020282 +159 0.324506 +160.1 0.081126 +161 2.622124 +162.2 100 +163.1 5.812134 +164.2 21.058121 +165.4 0.596859 +166.1 0.014487 +167.1 0.034768 +175.2 0.115895 +177.1 1.84273 +178.2 0.454888 +179.2 49.42632 +180.2 1.434201 +194.4 27.081764 +195.5 0.133279 + +# SampleName = 1-Methyladenosine +# InChI = InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 +# InChIKey = GFYLSDSUCHVORB-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.67995999998493 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001011110110100011111011110010001000110100001011110001100011101011110111010101111011111111111000000000000000000000000000 +57 0.841874 +60.9 0.073206 +69.8 0.10981 +71.2 0.732064 +72.7 0.475842 +73.3 0.549048 +79.9 0.292826 +85 0.695461 +85.9 0.329429 +94.9 0.219619 +95.3 0.292826 +97.1 0.146413 +105.2 1.24451 +108.1 0.329429 +109.1 1.793558 +112.5 0.10981 +114 0.585652 +118.1 0.219619 +119.2 0.329429 +122.3 0.366032 +130 0.402635 +131.7 0.219619 +133 1.317716 +135.3 0.219619 +137.9 0.768668 +147 0.658858 +148.3 0.512445 +150.3 100 +175.9 0.183016 +191.4 0.695461 +207.6 0.10981 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -143.7694679999879 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +50.4 0.062355 +54.3 0.008314 +64.1 0.010392 +67.9 0.172514 +82.4 0.372049 +86 0.035334 +89.8 0.018706 +91.9 0.413618 +100.3 0.024942 +105.1 0.212005 +105.8 0.151729 +108.2 0.014549 +111.4 0.006235 +114.8 0.010392 +118.1 0.008314 +120.7 0.016628 +123.4 0.010392 +125.3 0.006235 +133.6 0.014549 +134.8 0.016628 +138.7 0.02702 +140.8 0.020785 +146.9 0.010392 +148.9 0.010392 +152.1 1.600432 +153.8 0.022863 +154.3 0.058198 +157.9 0.014549 +159 0.012471 +162.4 0.035334 +162.9 0.016628 +165.2 0.024942 +166.3 0.081061 +170.3 1.157715 +171.8 0.020785 +173 0.008314 +175.9 0.035334 +176.9 0.016628 +180.1 0.008314 +191.2 0.17875 +192 0.014549 +194.2 0.087296 +208.3 0.571583 +209.2 1.386349 +226.2 100 + +# SampleName = Neomycin +# InChI = InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2 +# InChIKey = PGBHMTALBVVCIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +72.9 0.067804 +73.8 0.045203 +78.1 0.067804 +80.3 0.305119 +82.1 0.406826 +84.1 0.090406 +84.8 0.067804 +95.8 0.135609 +97.3 0.056504 +98.1 0.440728 +100.9 0.090406 +110.2 0.214714 +114.2 1.762911 +121 0.259916 +125.1 0.689343 +126 0.259916 +128 0.090406 +129.2 0.067804 +131.9 0.067804 +134.1 0.994463 +136 0.214714 +138 2.666968 +143.1 1.672505 +144.2 0.113007 +146.3 0.293819 +151.9 0.079105 +161.2 12.283874 +161.7 0.113007 +162.9 0.440728 +164.9 0.045203 +168.6 0.022601 +170.9 0.214714 +173.1 0.282518 +175.1 0.101706 +179.5 0.169511 +187.1 0.576336 +188.1 0.508532 +190.2 0.146909 +193.3 4.825404 +201.6 0.135609 +203.3 0.146909 +207.9 0.056504 +210 0.293819 +211.1 0.485931 +211.7 0.090406 +216.4 0.101706 +231.4 0.079105 +232.2 0.045203 +244.3 0.079105 +248.4 0.983162 +258.4 0.113007 +259.3 0.101706 +273.2 0.406826 +276.2 0.214714 +276.5 0.350322 +277.5 0.113007 +291.3 2.169737 +293.5 1.43519 +295.6 0.983162 +300.1 0.180811 +308.5 100 +420.2 0.169511 +438.6 0.203413 +455.4 15.018646 + +# SampleName = 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine +# InChI = InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 +# InChIKey = PLRACCBDVIHHLZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -127.72547999998096 +# MSLevel = MS2 +# IonizedPrecursorMass = 174 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000010000000000001100000000110000001000011100000000001100110100110000011000000011000001101101001011010111101000000000000000000000000000 +44.1 100 +55 0.972898 +59.3 0.347464 +69.1 0.416956 +77.2 0.972898 +81 3.961084 +99 2.918694 +105.9 0.138985 +110.8 0.138985 +129.8 0.208478 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -45.78674799998339 +# MSLevel = MS2 +# IonizedPrecursorMass = 137 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +42.1 3.547672 +69.3 100 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +63 3.324808 +67.6 0.767263 +68.8 0.383632 +73.2 2.173913 +76.8 1.023018 +78.7 0.639386 +81.1 0.895141 +82.3 0.511509 +92.1 0.895141 +94.9 1.662404 +104.8 0.767263 +105.2 1.150895 +106.1 1.278772 +108 0.383632 +110 3.069054 +115.3 8.823529 +123 0.767263 +128.3 0.383632 +129.3 0.639386 +142.2 6.905371 +168.3 3.964194 +182.5 3.324808 +183.2 100 + +# SampleName = Hyoscyamine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1 +# InChIKey = RKUNBYITZUJHSG-QKPAOTATSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +31.9 0.004464 +44 0.019346 +55.9 0.007441 +57.3 0.02381 +67 0.171136 +68.1 0.028275 +68.7 0.034227 +70.1 0.148814 +73.9 0.034227 +76.6 0.019346 +77.1 0.186017 +79.2 0.053573 +81.3 0.053573 +82.3 0.440489 +83.3 0.276794 +86.3 0.089288 +91.1 1.62356 +93.1 15.833805 +95.1 1.059555 +96.2 0.622042 +97.2 0.053573 +98 0.316974 +98.6 0.007441 +103.2 0.110122 +104.1 0.01637 +105.1 0.022322 +107.2 0.105658 +108 0.011905 +108.8 0.095241 +111 0.044644 +116.4 0.008929 +117.1 0.014881 +121 0.78425 +122.3 0.061014 +124.2 100 +125.1 1.531296 +129 0.02381 +131.1 0.028275 +136.8 0.004464 +138.3 0.004464 +140.2 0.062502 +142.3 1.013423 +148.3 0.248519 +149 0.032739 +157.4 0.013393 +160.6 0.005953 +161.9 0.011905 +167 0.008929 +176.4 0.014881 +185.3 0.01637 +192.3 0.010417 +214.4 0.273818 +216.2 0.013393 +242.2 0.105658 +259.2 0.084824 +260.5 2.138457 +272.5 0.050597 +290.5 70.700021 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -143.7694679999879 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +77.2 0.009668 +82.2 0.043859 +86.2 0.109148 +91.1 0.053959 +106.1 0.032196 +107.1 0.436603 +108.1 0.019072 +109.1 0.174479 +110.1 0.170358 +124.1 0.036831 +125.1 2.7636 +134.1 0.046744 +135 0.46082 +140.9 0.035284 +152.1 100 +153 0.108878 +154.9 0.017139 +168 0.007596 +169.1 0.018622 +170.1 24.101736 +170.9 0.044616 +171.6 0.007905 +172.4 0.006696 +173.5 0.007762 +174.2 0.005723 +175.7 0.014866 +196 0.005758 +208.1 9.776183 +226.1 1.520451 +227.3 0.0027 +263.8 0.0045 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +# InChIKey = IQFYYKKMVGJFEH-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.5475479999659 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +69.2 0.338256 +71.1 0.357179 +73.1 0.26922 +76.2 0.006384 +80.3 0.039056 +81.1 0.002086 +81.1 9.898137 +82.2 0.045899 +83.2 0.024848 +84.1 0.044856 +85.2 0.119901 +87.2 0.011224 +88.2 0.031566 +91.2 0.031107 +92.1 0.00724 +93.2 0.045127 +95.1 0.200225 +97.1 0.129561 +98.2 0.070163 +99.1 8.618113 +99.9 0.02464 +101.1 0.021197 +102.2 0.041601 +103.1 0.022428 +105 0.190523 +107.1 0.021134 +109.1 0.194571 +110.1 0.421918 +111.2 0.124074 +113.1 0.215163 +114 0.073293 +115 0.008804 +116 0.022553 +117.1 14.160106 +117.1 0.002086 +119.1 0.071457 +121.2 0.096242 +123 0.108489 +125.2 0.104191 +126.1 0.029334 +127.1 0.002086 +127.1 100 +128.1 0.032797 +130 0.166009 +131.1 0.160793 +132.1 0.030314 +133.1 0.065991 +135.1 0.155431 +137.2 0.024786 +139.1 0.023659 +141.1 0.133212 +143 0.045378 +144.9 0.516908 +145.9 0.017024 +147 0.057708 +147.8 0.010181 +149.1 0.013499 +150.1 0.006968 +151 0.124929 +153 0.016044 +155.1 0.258266 +156.1 0.026538 +157.1 0.020988 +158 0.109157 +159.1 0.232563 +160.9 0.219544 +162.9 0.085936 +164.1 0.047735 +165.1 0.155577 +166.1 0.03455 +167.1 0.012706 +169.1 0.306648 +171 0.232897 +172.1 0.033193 +173.1 0.30331 +175.2 0.051699 +179.3 0.010306 +180.1 0.012518 +181.1 0.202895 +182.2 0.062715 +183.1 0.838036 +184.1 0.024911 +185 0.634097 +186.2 0.018443 +187.2 0.377896 +189.1 0.033965 +190.1 0.012268 +193 0.066825 +195.2 0.080783 +197.1 0.307754 +198 0.060837 +199.1 0.160522 +200 0.044272 +201.1 0.755229 +202.2 0.034821 +203 0.386388 +204.1 0.019111 +205.1 0.09401 +206.3 0.121529 +207.1 1.994632 +208.2 0.080908 +211.1 0.190899 +212 0.016503 +212.7 0.016106 +213.4 0.06332 +215.2 0.302267 +216.6 0.006447 +221 0.116313 +222 0.028165 +224.1 0.148922 +225.1 6.158168 +226.2 0.449562 +227.1 0.019758 +228.1 0.040621 +229.1 0.012789 +239 0.081575 +240.1 0.034174 +241.1 0.024514 +242.2 0.608978 +243.2 0.759924 +244.2 0.093363 +245.3 0.142204 +247.5 0.003922 +250.7 0.01957 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.81210399996985 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +69.1 0.069696 +70.2 0.433184 +72.2 0.027913 +73.2 0.085232 +81.2 0.014483 +83 0.007724 +84.2 0.015976 +85.1 0.292739 +87.1 0.039763 +88.7 0.081107 +95.1 0.076454 +96.1 0.49928 +97 0.919034 +99.1 0.200309 +100 0.026333 +101 0.039237 +103.1 0.061971 +105.1 0.062498 +107 0.228222 +108.1 0.01501 +109.1 0.15958 +111.1 0.072768 +112.4 0.052667 +113 100 +113 0.008778 +114.1 0.13272 +115 0.724957 +117.1 0.038183 +118.1 0.054773 +119.1 0.330483 +119.9 0.055739 +121.1 0.045469 +123 0.006232 +123.7 0.082072 +125.1 0.056266 +127.1 0.330483 +129 0.058372 +129.7 0.042836 +131 0.08058 +132.2 0.079 +133 1.982199 +135 0.151241 +138 0.012377 +138.9 0.01343 +143.1 0.036691 +144.1 0.111039 +145.1 0.053193 +147 0.150802 +149 0.151329 +152.1 0.017029 +153.1 0.014483 +155.2 0.031512 +157.1 0.111566 +159.1 0.103753 +161.1 0.159053 +163.1 0.315473 +165.2 0.035638 +167.1 0.009304 +169 0.159053 +171.2 4.320687 +172.1 0.024753 +175.1 0.264913 +178.1 0.01343 +179.1 0.202416 +181.2 0.099628 +183.1 0.270005 +184.1 0.155981 +185.1 0.40527 +187.1 0.358309 +188.1 0.019662 +189.1 0.716618 +191 0.09401 +192.1 0.028879 +199.1 0.142025 +199.9 0.013957 +201.2 0.200309 +203.1 0.102788 +205.1 0.100681 +208.2 0.066097 +209.1 0.972227 +210 0.180735 +212.1 0.021154 +213 0.059864 +215.9 0.032566 +217.2 0.269478 +220.2 0.028879 +223.3 0.007724 +225 0.036164 +226.1 0.15958 +227.2 2.409238 +228.1 0.242179 +228.7 0.069169 +229.9 0.02686 +231.1 0.06715 +241.3 0.08058 +242 0.08058 +243.2 0.152295 +244.2 1.899073 +245.2 6.516186 +246.2 0.27729 +248.2 0.048014 +249.9 0.032039 +269.4 0.057846 + +# SampleName = Scopolamine +# InChI = InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 +# InChIKey = STECJAGHUSJQJN-FWXGHANASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -154.3341519999899 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000100100100000000000000000000000000000000001000000001000000001000000110100010001011110010001000101100010001111001110001000011110011110101011111111111111000000000000000000000000000 +84.2 0.070205 +86 0.004913 +91.1 0.139488 +92.2 0.0081 +93.1 0.485818 +94.1 0.926185 +95.1 0.187522 +96.1 0.502382 +97.1 0.69446 +98.1 1.522218 +103.1 0.33426 +106.1 0.007713 +107.1 0.329528 +108.1 0.674346 +109 0.100199 +110.1 9.722136 +110.7 0.004828 +112.9 0.00574 +114 0.035603 +115.1 0.059461 +117.9 0.003471 +120.1 0.724379 +121.1 0.708391 +122 0.028027 +123.1 0.038898 +125 0.012361 +136.1 0.043542 +138.1 100 +138.9 0.284025 +139.9 0.007321 +154.1 0.005526 +155.2 0.021954 +156.1 26.294569 +156.7 0.011203 +163.3 0.030544 +172.1 0.026743 +184.2 0.018225 +186.1 0.005306 +224.1 0.005615 +228.1 0.308537 +230.2 0.00529 +256.2 0.113072 +262.1 0.023609 +266.2 0.006147 +268.1 0.014534 +274.2 1.259426 +285.3 0.044309 +286.1 0.344358 +304.2 0.788668 +324.4 0.007857 +331.4 0.011878 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +36.2 0.034567 +46.2 0.088089 +50.1 2.337147 +54.1 0.016726 +55.6 0.00446 +59.8 0.010035 +60.2 0.040142 +61 0.023416 +64.1 0.030106 +67.8 0.032336 +68.9 0.011151 +71.3 0.00669 +72.6 0.010035 +74.1 0.015611 +78 3.078656 +80.9 0.010035 +82.1 0.142727 +83.2 0.042372 +86.1 0.517384 +87.2 0.86528 +89.4 0.00446 +93.1 0.022301 +96.2 0.011151 +96.8 0.027876 +99.9 0.007805 +104 0.730358 +109.9 0.028991 +111.3 0.468321 +114.4 0.178408 +128.1 4.162485 +129.1 2.149818 +146.2 100 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -316.3140960000419 +# MSLevel = MS2 +# IonizedPrecursorMass = 466 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +74.1 100 +133.7 62.5 +182.8 50 +206.9 25 +271.5 37.5 +343.9 50 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.2384640000546 +# MSLevel = MS2 +# IonizedPrecursorMass = 613 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +72.8 8.510638 +105.9 4.255319 +177.2 38.297872 +195 4.255319 +209.2 10.638298 +231.2 100 +235.2 55.319149 +248.6 34.042553 +265.4 14.893617 +270.5 25.531915 +355.1 12.765957 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -53.240211999963094 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +54.9 10.714286 +56.4 36.904762 +59.1 69.047619 +60.9 100 +67.3 2.380952 +69.1 11.904762 +73.9 22.619048 +84.3 66.666667 +87.2 5.952381 +87.9 2.380952 +90.7 7.142857 +101 38.095238 +105.4 11.904762 +112.4 2.380952 +115.3 36.904762 +118.4 5.952381 +161 2.380952 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.70341199999973 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +57.9 0.671141 +69 8.053691 +80 23.489933 +92.1 4.362416 +94.2 3.355705 +95.1 23.154362 +111.9 100 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -53.240211999963094 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +42.9 12.903226 +54.3 19.354839 +57 9.677419 +58.8 38.709677 +61.2 100 +84 48.387097 +86.8 16.129032 +102.8 9.677419 +109.4 9.677419 +115.1 29.032258 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.2384640000546 +# MSLevel = MS2 +# IonizedPrecursorMass = 613 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +105.7 3.645833 +191.1 2.604167 +226.5 4.6875 +248.1 5.729167 +305.5 14.583333 +324.2 4.6875 +355.7 4.166667 +369.3 6.770833 +370.1 4.6875 +423.3 2.083333 +449.3 2.083333 +484.4 20.3125 +494 2.083333 +495.7 8.333333 +613.5 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.70341199999973 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +76.1 3.818953 +78.1 3.11174 +80 27.439887 +94.2 1.838755 +94.9 2.687412 +112.1 100 + +# SampleName = Fructose 1,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1 +# InChIKey = XPYBSIWDXQFNMH-UYFOZJQFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.325147999987621 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +99.1 100 + +# SampleName = Sebacate +# InChI = InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) +# InChIKey = CXMXRPHRNRROMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -113.23305600001277 +# MSLevel = MS2 +# IonizedPrecursorMass = 201 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +57.3 77.777778 +79.1 100 +83.1 77.777778 + +# SampleName = GLYCINE +# InChI = InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) +# InChIKey = DHMQDGOQFOQNFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100000000011001000011000001100000000100101111111010010000000000000000000000000000 +11.9 56.818182 +17.6 38.636364 +29.3 52.272727 +29.7 38.636364 +36.2 11.363636 +52.2 15.909091 +58.6 70.454545 +61.9 27.272727 +79.9 13.636364 +85.2 20.454545 +89.3 9.090909 +99.2 27.272727 +117.1 34.090909 +118.5 31.818182 +143.9 22.727273 +188.6 18.181818 +195.9 9.090909 +287.6 100 +295.3 13.636364 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.70341199999973 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +67 8.849558 +67.9 16.814159 +69.3 23.893805 +76.3 4.424779 +80.1 35.39823 +94.9 100 +112.2 16.814159 +112.8 6.19469 + +# SampleName = GLYCINE +# InChI = InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) +# InChIKey = DHMQDGOQFOQNFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100000000011001000011000001100000000100101111111010010000000000000000000000000000 +11 0.780696 +12.9 0.425834 +15.1 1.135557 +17.4 0.354862 +18.7 1.277502 +23.3 0.212917 +29.2 0.567779 +30.7 0.92264 +31.9 3.761533 +41.1 0.851668 +43.8 1.277502 +47.2 0.567779 +48.1 1.703336 +49.6 1.135557 +51.3 0.425834 +54.2 1.277502 +54.8 0.496806 +59.1 2.058197 +76 100 +120.6 0.354862 +122.8 0.496806 +144 0.354862 +214.1 0.141945 +336.1 0.212917 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +38.8 0.293902 +41.3 7.861866 +43 6.759735 +43.7 1.102131 +44.9 1.249082 +57.1 0.293902 +58.2 100 +70.2 0.514328 +86 1.396032 +87.2 0.808229 + +# SampleName = N-Acetylhistidine +# InChI = InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 +# InChIKey = KBOJOGQFRVVWBH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.31721199995945 +# MSLevel = MS2 +# IonizedPrecursorMass = 198 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110011000000010001011100001011111001000010000010100101010101100111111111011000000000000000000000000000 +54.3 0.868323 +55.9 0.005713 +71 0.01333 +71.8 0.529373 +73.2 0.01333 +76 0.030467 +78.2 0.257069 +79.9 0.039989 +80.8 0.01333 +84.8 0.009521 +89.9 0.019042 +93.8 0.011425 +95.3 0.030467 +97.8 0.020946 +101.8 0.028563 +105.1 0.268495 +106 0.146625 +107.3 0.011425 +108.3 0.020946 +110.1 2.25269 +112.1 0.015234 +113.1 0.017138 +115.7 0.011425 +116.9 0.024755 +119.3 0.015234 +121.2 0.07236 +122.2 0.213272 +123.1 0.043797 +124.2 0.022851 +130.1 0.026659 +130.8 0.23041 +134.1 0.095211 +135.4 0.01333 +138.1 0.340855 +139.4 0.005713 +144.1 0.03618 +148.1 0.476054 +149.1 0.264686 +151.3 0.011425 +152.1 2.127011 +153.1 0.089498 +156.1 1.382462 +162.1 0.030467 +163.3 0.19423 +166.3 0.710273 +180.1 3.391412 +181.3 1.273922 +198.1 100 +235.9 0.007617 + +# SampleName = Xylose 1-phosphate +# InChI = InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1 +# InChIKey = ILXHFXFPPZGENN-KKQCNMDGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877941999983932 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001010100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.3 0.732568 +77 0.117573 +78.9 100 +96.9 2.360496 +103 2.242923 +138.9 0.262277 +146.9 0.135661 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 86 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +36 0.080795 +50.1 0.626158 +55.5 0.003513 +69.1 0.174762 +86.2 100 +86.8 0.002635 +424.6 0.001756 + +# SampleName = N-Acetylhistidine +# InChI = InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 +# InChIKey = KBOJOGQFRVVWBH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.31721199995945 +# MSLevel = MS2 +# IonizedPrecursorMass = 198 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110011000000010001011100001011111001000010000010100101010101100111111111011000000000000000000000000000 +36.1 0.27464 +54.2 0.174771 +57 0.031209 +68.8 0.018725 +72.8 0.305849 +75.1 0.06866 +78.3 0.062418 +81.1 0.199738 +83 0.386992 +85.2 0.112353 +87 0.031209 +92.9 0.280881 +95.1 3.17708 +97 0.199738 +99 0.043693 +101.2 0.056176 +103.1 0.174771 +104.9 1.098558 +106.3 0.168529 +107.4 0.230947 +108.9 0.099869 +110.2 100 +112.3 0.911304 +113.3 1.154734 +116.8 0.049934 +119.4 0.024967 +121.2 0.393234 +123.2 0.368267 +123.6 0.037451 +130.9 0.368267 +134.2 0.930029 +135.4 0.074902 +136.3 0.124836 +137.8 0.555521 +138.8 0.156045 +145.3 0.106111 +148.1 0.062418 +149.4 0.143562 +152.2 42.650272 +156.2 40.908807 +163.1 0.393234 +166.3 0.124836 +180.3 6.566382 +181.1 0.892578 +198.1 26.228076 + +# SampleName = Xylose 1-phosphate +# InChI = InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1 +# InChIKey = ILXHFXFPPZGENN-KKQCNMDGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877941999983932 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001010100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.2 1.654801 +78.8 100 +92.9 0.153935 +97 35.558976 +103.3 6.657687 +111.4 0.096209 +123.3 0.153935 +136.9 0.115451 +138.9 20.973639 +147.2 43.448143 +151.3 0.692707 +169.5 0.558014 +183.9 0.134693 +185 0.134693 +193.1 0.365596 +197 0.250144 +211.2 51.298826 +229.1 97.132961 + +# SampleName = 5-BUTYLPYRIDINE-2-CARBOXYLIC ACID +# InChI = InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) +# InChIKey = DGMPVYSXXIOGJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000101110100101001000000000010100001001001000111101111111000000000000000000000000000 +43 100 +58.2 11.428571 +70.7 8.571429 +74.1 22.857143 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.41527600000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +42.2 100 +42.6 0.707547 +46.2 2.122642 +50.4 1.415094 +51.6 1.415094 +59 7.075472 +65.1 4.009434 +66.2 1.179245 +67 20.518868 +68.9 2.122642 +79 1.650943 +79.9 17.924528 +93.3 0.943396 +95.9 0.943396 +107.4 48.820755 +122.9 1.179245 +126 0.943396 +149 0.943396 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.41527600000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +42.2 45.7277 +46.2 1.502347 +59.2 1.314554 +59.4 0.469484 +64.8 0.375587 +67.3 6.85446 +78.7 0.84507 +79.8 0.375587 +81.5 0.187793 +84.2 0.28169 +86.8 0.469484 +92.8 1.032864 +96 3.661972 +97.4 0.938967 +107 63.098592 +108.8 0.751174 +110.5 1.690141 +114.2 0.56338 +119.9 0.657277 +126 30.140845 +127.8 2.816901 +128.2 3.380282 +130.5 0.469484 +138 0.84507 +140.7 0.28169 +149.1 3.755869 +167.1 100 +176.9 1.502347 +210.1 11.737089 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.41527600000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +42.2 62.974359 +45.7 0.923077 +58.1 0.717949 +58.8 2.153846 +65.3 0.717949 +67 14.769231 +69 0.512821 +73.4 0.923077 +78.1 0.512821 +78.8 1.641026 +80.2 6.974359 +93.2 1.435897 +96.1 1.538462 +106.4 1.025641 +107.1 100 +110.4 1.230769 +125.9 8.615385 +127.7 0.307692 +130.5 0.717949 +136.8 0.410256 +149 1.74359 +166.9 5.74359 +167.7 0.410256 +209.4 0.410256 + +# SampleName = Sebacate +# InChI = InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) +# InChIKey = CXMXRPHRNRROMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -113.23305600001277 +# MSLevel = MS2 +# IonizedPrecursorMass = 201 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +59.3 55.555556 +79.2 55.555556 +82.8 27.777778 +111 100 +139.1 66.666667 + +# SampleName = Syringate +# InChI = InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) +# InChIKey = JMSVCTWVEWCHDZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +59.3 2.463054 +63 4.433498 +78.1 100 +89.3 48.275862 +90.9 9.852217 +95.2 29.064039 +106.1 31.527094 +121.2 25.615764 +122.9 58.128079 +138.1 7.881773 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.9193340000024364 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +78.9 58.635084 +85.2 0.033977 +91 0.082516 +110.9 0.009708 +114.7 0.029123 +119.3 0.024269 +128.9 0.194156 +141.3 0.033977 +173.1 100 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.39664400001425 +# MSLevel = MS2 +# IonizedPrecursorMass = 218 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +42 3.590157 +44.1 44.695442 +59.2 5.163372 +70.3 0.403388 +71 100 +71.9 4.114562 +74.1 0.322711 +79 0.201694 +80.1 0.443727 +88.1 13.231142 +97.9 0.766438 +99 14.037919 +116 0.242033 +146.1 0.322711 + +# SampleName = N-Acetylhistidine +# InChI = InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 +# InChIKey = KBOJOGQFRVVWBH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.31721199995945 +# MSLevel = MS2 +# IonizedPrecursorMass = 198 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110011000000010001011100001011111001000010000010100101010101100111111111011000000000000000000000000000 +36.1 0.056422 +43.1 0.350623 +55 0.108814 +56.8 0.024181 +57.3 0.112844 +59.8 0.024181 +67.9 0.084633 +68.2 0.088663 +68.8 0.181357 +71 0.040301 +71.8 0.092693 +73.2 0.072543 +78.8 0.096723 +81.1 0.342562 +82.3 0.354653 +83.2 3.816548 +84 0.01209 +85 0.132995 +86.2 0.096723 +91 0.048362 +93 3.135453 +95 6.077459 +97.1 0.261959 +98.7 0.016121 +102.5 0.052392 +105 0.600492 +107.2 0.112844 +107.9 0.01209 +110.2 100 +111.1 0.205537 +112 0.237779 +113.2 0.29017 +113.4 0.092693 +116.9 0.024181 +119.3 0.040301 +121.3 0.189417 +123 0.088663 +123.5 0.048362 +124.7 0.020151 +133.9 0.681095 +135 0.060452 +137.9 0.076573 +139.2 0.128965 +144.7 0.020151 +148.1 0.024181 +152.3 1.833716 +156 4.892597 +162.9 0.036271 +181.1 0.084633 +198.4 0.697215 + +# SampleName = Purine +# InChI = InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) +# InChIKey = KDCGOANMDULRCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.87212799999463 +# MSLevel = MS2 +# IonizedPrecursorMass = 121 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110010000000000001010010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +39.3 0.016667 +42.7 0.052381 +58.1 0.009524 +61.2 0.242857 +63 1.730952 +71.8 0.011905 +77.1 0.935714 +80.3 0.011905 +84.8 0.080952 +89.3 0.045238 +94 0.07381 +103 0.014286 +104.2 0.145238 +120 0.011905 +121 100 +194 0.011905 + +# SampleName = Pyridoxal 5-phosphate +# InChI = InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) +# InChIKey = NGVDGCNFYWLIFO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.297670000004928 +# MSLevel = MS2 +# IonizedPrecursorMass = 246 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000010001000000000000000000011100010110001000100100110000000100101100110000111110011010101011111101111111000000000000000000000000000 +58.9 0.49456 +79 18.10089 +88.4 0.059347 +92.1 0.731949 +97 92.304649 +99 0.118694 +103 0.257171 +120 1.186944 +135.9 0.178042 +138.4 0.07913 +146 0.672601 +146.9 6.330366 +148.4 1.147379 +164.2 100 +166.3 0.454995 +186 0.356083 +200.3 0.197824 +210 0.098912 +213.3 0.514342 +218.3 0.771513 +227.9 2.294758 +228.6 0.237389 +246.1 6.785361 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -113.90175200000385 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +42.2 0.382552 +58.2 4.885858 +59 0.449083 +84.2 0.128903 +94.9 0.016633 +96.8 0.024949 +116 0.066531 +118 0.819161 +130 0.016633 +131.1 0.199592 +131.9 0.016633 +142.8 0.103954 +144.1 100 +145.2 6.162418 +149.2 0.020791 +157 0.253649 +158.4 0.174643 +170.9 0.033265 +172.9 0.037424 +174.3 0.079005 +216.2 0.785895 + +# SampleName = 6-Mercaptopurine +# InChI = InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = GLVAUDGFNGKCSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.391127999999526 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000010000010000110000000001010111010000100000001010010001000000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +59.1 16.600477 +87.3 0.158856 +88.7 0.297855 +92.1 0.119142 +92.9 0.655282 +106.6 0.059571 +115 0.119142 +122.9 0.039714 +136 1.131851 +151.1 100 + +# SampleName = 6-Mercaptopurine +# InChI = InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = GLVAUDGFNGKCSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.391127999999526 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000010000010000110000000001010111010000100000001010010001000000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +58.2 2.139303 +59.1 35.771144 +65 0.348259 +87.3 0.597015 +89 0.696517 +92.1 18.955224 +93.4 0.79602 +106.9 0.696517 +118.5 1.144279 +124 5.820896 +135.9 17.363184 +151.1 100 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -113.90175200000385 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +42 1.5625 +58.3 7.090643 +59 0.383772 +79.2 0.03655 +89.4 0.018275 +96.7 0.063962 +104 0.027412 +116.3 1.050804 +117.2 0.804094 +118.2 0.950292 +131.1 0.28326 +142.1 0.063962 +143.1 0.155336 +144.2 100 +144.9 1.105629 +156.8 0.191886 +158.4 0.091374 +173.1 0.063962 + +# SampleName = Pyridoxal 5-phosphate +# InChI = InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) +# InChIKey = NGVDGCNFYWLIFO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -17.297670000004928 +# MSLevel = MS2 +# IonizedPrecursorMass = 246 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000010001000000000000000000011100010110001000100100110000000100101100110000111110011010101011111101111111000000000000000000000000000 +46.1 0.075685 +59 0.055043 +79 1.073345 +89.1 0.013761 +96.9 5.469933 +98.8 0.089445 +135.7 0.137608 +145.7 0.061924 +147.6 0.061924 +148.2 0.089445 +154.9 0.034402 +164.4 8.008807 +186.4 0.123848 +209.9 0.075685 +213.2 0.15825 +218.5 0.364662 +228.4 1.431127 +236.8 0.020641 +246.3 100 + +# SampleName = Methysergide +# InChI = InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 +# InChIKey = KPJZHOPZRAFDTN-ZRGWGRIASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -217.60310399997707 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001001111101111011110011001010000011101101100111001011111111111000000000000000000000000000 +102.8 1.123596 +130.5 0.749064 +134.3 1.123596 +174 5.05618 +182.3 2.621723 +194.2 7.677903 +194.5 3.183521 +196.4 3.370787 +206.2 5.805243 +207 1.872659 +208 5.243446 +208.5 1.310861 +211.1 14.794007 +222.3 100 +234.5 0.93633 +235.6 1.123596 +237.2 50.374532 +238.4 2.996255 +239.2 4.681648 +265.2 4.307116 +293.4 10.299625 +309.3 0.374532 +311.7 30.149813 +323.4 4.11985 +336.6 2.434457 +339.4 4.11985 +354.8 65.917603 + +# SampleName = 6-Mercaptopurine +# InChI = InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = GLVAUDGFNGKCSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.391127999999526 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000010000010000110000000001010111010000100000001010010001000000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +40.9 4.195804 +57.9 36.363636 +58.9 28.671329 +64.3 13.286713 +65.1 49.65035 +66.4 49.65035 +81.9 41.258741 +89.9 100 +92 32.867133 +117.3 61.538462 +119.2 14.685315 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -113.90175200000385 +# MSLevel = MS2 +# IonizedPrecursorMass = 231 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +59.1 0.036508 +114.2 0.008244 +138.6 0.020021 +143.8 0.016488 +144.4 0.009422 +145.2 0.021198 +148.8 0.012955 +169 0.007066 +171.2 0.439278 +185.1 0.008244 +187.1 0.014132 +199.4 0.009422 +213 0.047108 +216.2 1.851328 +231.2 100 + +# SampleName = Isoferulate +# InChI = InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ +# InChIKey = QURCVMIEKCOAJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +59.1 24.08377 +63.1 7.329843 +80 6.806283 +80.8 3.664921 +81.8 1.570681 +95.1 16.753927 +105.9 6.806283 +110.9 3.141361 +132.8 100 +133.8 40.837696 +177.8 1.570681 + +# SampleName = Oleandomycin +# InChI = InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3 +# InChIKey = RZPAKFUAFGMUPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -426.6523920000509 +# MSLevel = MS2 +# IonizedPrecursorMass = 688 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000001000001010000000000110011001010110010001001101100110001011001101011100111111010110111011111111110111000000000000000000000000000 +145.4 0.235128 +158 10.86292 +271.3 0.16459 +302.6 1.034564 +369.2 0.16459 +495 0.047026 +544.7 100 +617.2 0.211615 +688.6 37.338349 + +# SampleName = 1-OCTYLAMINE +# InChI = InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 +# InChIKey = IOQPZZOEVPZRBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.025607999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +28.9 0.882353 +39 2.647059 +41 87.647059 +43.2 100 +55 9.705882 +57.2 20 +65 2.352941 +66.9 4.411765 +69.8 1.470588 +102.9 2.058824 + +# SampleName = Phenazopyridine +# InChI = InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ +# InChIKey = QPFYXYFORQJZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135199997501 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000110000000000000000000001111110001000000000100011000000000000000000010110100000010101010000101100101100001010011101000000000000000000000000000 +43 3.982301 +44.3 1.327434 +52.8 1.327434 +55 6.19469 +57.3 7.079646 +58 1.769912 +67 9.292035 +69 3.982301 +71 4.424779 +74.3 1.327434 +76.6 5.752212 +77.2 53.539823 +79.2 17.699115 +80.2 98.672566 +81.3 24.778761 +82.2 20.79646 +83.2 3.539823 +84.5 2.212389 +91 10.619469 +91.8 7.522124 +93.1 46.902655 +94.9 18.141593 +95.4 7.079646 +102.1 4.867257 +102.9 9.292035 +105 100 +106.9 5.309735 +108.1 14.159292 +109 30.973451 +110.1 3.982301 +116.9 0.884956 +119.4 10.176991 +121.4 29.646018 +122.1 26.106195 +130 1.769912 +131.8 2.212389 +142.5 1.327434 +143.7 7.964602 +153.8 3.097345 +169.2 2.212389 +170.2 2.212389 +179 1.769912 +181.9 2.212389 +197.3 4.424779 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.70341199999973 +# MSLevel = MS2 +# IonizedPrecursorMass = 112 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +67 65.217391 +74.9 21.73913 +95 100 + +# SampleName = Epinine +# InChI = InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3 +# InChIKey = NGKZFDYBISXGGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000101000000100010000001110110100010001100010000001100011001101111011111111111000000000000000000000000000 +44.1 0.15448 +45 1.338826 +45.9 0.205973 +50.1 0.360453 +63.2 0.3862 +68.9 0.30896 +72.9 0.798146 +73.3 0.15448 +75.3 0.180227 +77.7 0.205973 +80.1 0.07724 +80.9 0.489186 +85.9 0.334706 +89.1 13.38826 +91.1 7.028836 +93 0.128733 +94.9 0.411946 +100.7 0.180227 +103.8 0.128733 +106.7 0.3862 +107 0.61792 +109.2 4.866117 +117.8 0.180227 +119.1 8.496395 +123.3 1.390319 +125 0.257467 +131.9 0.643666 +133.1 1.210093 +135.9 2.136972 +137.1 100 +151.4 3.707518 +168.1 4.479918 + +# SampleName = 1-OCTYLAMINE +# InChI = InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 +# InChIKey = IOQPZZOEVPZRBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.025607999979 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.2 1.191889 +70.9 3.756256 +76.1 0.201228 +80.1 0.072236 +81.2 0.056757 +83.9 0.067076 +85.1 0.067076 +95.2 0.113513 +97.7 0.020639 +99.7 0.015479 +112.1 1.542748 +113.1 3.3538 +130.2 100 +148.4 0.098034 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.471333999983017 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +41 8.988764 +45.4 3.370787 +74.2 5.617978 +77.3 12.359551 +78.9 8.988764 +83.9 12.359551 +85.8 14.606742 +88.2 32.58427 +91 16.853933 +102.4 4.494382 +116.9 32.58427 +118.3 100 +130.1 28.089888 +131 59.550562 + +# SampleName = Phenazopyridine +# InChI = InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ +# InChIKey = QPFYXYFORQJZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135199997501 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000110000000000000000000001111110001000000000100011000000000000000000010110100000010101010000101100101100001010011101000000000000000000000000000 +55.4 1.77665 +57 3.807107 +59.1 1.522843 +61 1.522843 +66.9 2.030457 +68.9 3.807107 +71.1 3.299492 +72.7 2.030457 +77 28.680203 +79.4 4.060914 +80.1 29.695431 +81 22.335025 +84.6 2.030457 +93 18.527919 +93.2 12.436548 +95.1 22.588832 +95.9 1.269036 +99.2 1.269036 +101.7 2.791878 +102.9 1.77665 +105.1 84.263959 +107.1 10.913706 +107.9 4.314721 +108.9 26.395939 +110.5 5.583756 +113.4 1.269036 +114.1 1.269036 +119.1 9.390863 +120.3 8.121827 +121.4 20.558376 +122.3 100 +123.2 5.583756 +131.3 2.791878 +133.4 3.299492 +135.4 2.538071 +137.1 3.807107 +140.9 1.522843 +149.3 1.77665 +151.2 1.77665 +155 4.060914 +157.1 1.015228 +165.2 3.299492 +166.1 8.375635 +167 1.269036 +169.3 2.791878 +170.2 5.076142 +178.4 2.030457 +180.3 3.553299 +182.3 2.284264 +197.3 17.005076 +198.1 4.060914 +214.5 14.467005 + +# SampleName = Phenazopyridine +# InChI = InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ +# InChIKey = QPFYXYFORQJZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135199997501 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000110000000000000000000001111110001000000000100011000000000000000000010110100000010101010000101100101100001010011101000000000000000000000000000 +53.1 13.821138 +54.9 4.065041 +55.3 4.065041 +58.8 4.065041 +64.5 7.317073 +67.1 15.447154 +68 6.504065 +77 69.918699 +79.2 24.390244 +80.2 100 +81.1 21.138211 +82.1 40.650407 +90.8 14.634146 +92.2 8.130081 +93.1 34.146341 +95 16.260163 +102.3 3.252033 +103 12.195122 +104.3 4.878049 +105.1 30.081301 +107.8 9.756098 +108.4 6.504065 +121 13.00813 +131.3 3.252033 + +# SampleName = Mannosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-CBPJZXOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +36 13.441373 +44.9 14.871306 +46.2 31.553861 +54.2 2.192564 +55.2 7.912297 +57.1 12.964728 +59 5.433746 +59.8 1.620591 +61.2 0.667302 +62.9 1.811249 +66.8 0.190658 +68.2 0.476644 +68.9 0.85796 +71.1 0.953289 +72.1 17.445186 +73.3 2.669209 +73.6 0.667302 +80 0.762631 +82.9 9.628217 +84.2 13.441373 +85.2 5.338418 +86.3 0.85796 +86.8 4.194471 +89.1 100 +90.2 6.387035 +91.1 2.383222 +95.8 0.85796 +96.1 1.239276 +97.2 1.906578 +98 3.717827 +99 1.429933 +101.2 62.345091 +101.9 0.953289 +102.9 1.620591 +106.8 66.730219 +108.7 0.571973 +109.3 1.525262 +112.2 2.478551 +113 2.097235 +114.2 2.669209 +116.2 0.571973 +117.2 1.71592 +117.9 2.001907 +120.2 1.620591 +126.2 4.480458 +126.6 1.906578 +129.7 0.476644 +130.8 1.048618 +133.4 0.571973 +135.1 0.667302 +144.1 3.908484 +145.3 4.957102 +148 1.239276 +162.3 24.404194 +163.4 38.608198 +180.4 4.575786 + +# SampleName = Piperazine +# InChI = InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2 +# InChIKey = GLUUGHFHXGJENI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 87 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100100010000100000010100010000001100000101110000011010000011000100001101101011010010101000000000000000000000000000 +23.4 0.006407 +32.9 0.008009 +41.1 0.256275 +44.1 0.116925 +46.2 0.028831 +51.2 0.052857 +53.5 0.008009 +55.1 2.284048 +69.3 0.152163 +70 0.110518 +85 0.150561 +86.1 0.064069 +87 100 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -208.49496400001044 +# MSLevel = MS2 +# IonizedPrecursorMass = 358 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +72 5.936455 +74 1.254181 +80.7 0.167224 +84.3 0.752508 +85.9 2.090301 +97.1 3.846154 +99 0.919732 +102.1 0.83612 +103.7 0.250836 +108.9 1.337793 +112 0.501672 +114.2 100 +115.4 3.762542 +124.2 0.668896 +126.6 0.752508 +127.3 0.585284 +130 0.83612 +130.9 1.588629 +131.9 2.842809 +134.3 0.334448 +139.9 0.585284 +141.1 2.591973 +142.4 1.254181 +143.7 0.41806 +148.2 1.672241 +151.5 0.250836 +156.1 2.842809 +156.7 0.334448 +162.3 0.250836 +166.5 0.250836 +170 0.167224 +172.1 2.090301 +175.1 0.919732 +178.8 0.501672 +183.3 0.919732 +192.1 4.347826 +199 0.585284 +200.3 29.347826 +202.7 0.41806 +207 1.170569 +208 0.83612 +211.4 1.672241 +212 0.501672 +218.2 3.929766 +225.5 1.672241 +227.5 1.755853 +228.4 1.254181 +244.7 5.852843 +245.6 0.83612 +254.1 0.752508 +267.8 0.41806 +270.5 0.752508 +284.2 0.41806 +296.4 1.923077 +298.7 3.846154 +299.7 18.394649 +316.5 4.013378 +322.9 0.501672 +323.7 1.003344 +324.5 1.254181 +330.5 9.531773 +341.6 8.026756 +358.6 91.471572 + +# SampleName = Muramate +# InChI = InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1 +# InChIKey = MSFSPUZXLOGKHJ-PGYHGBPZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.77788399997235 +# MSLevel = MS2 +# IonizedPrecursorMass = 252 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111111111110111000000000000000000000000000 +36 0.135978 +43.2 0.279955 +45.3 0.023996 +55.1 0.079987 +56 0.079987 +57.3 2.279635 +59 0.135978 +67.8 0.223964 +69 0.359942 +70 0.239962 +70.9 2.927532 +72.1 0.951848 +73.2 0.191969 +77 0.223964 +79 5.255159 +80 0.167973 +81.1 0.279955 +83 0.167973 +84 1.031835 +85.3 0.191969 +86.2 0.079987 +87 0.103983 +88.7 0.095985 +89.2 0.087986 +91.2 0.151976 +95.1 0.12798 +96 0.423932 +96.8 0.335946 +98 0.655895 +98.4 0.207967 +101 0.959846 +101.8 0.023996 +102.9 0.583907 +105.1 100 +105.6 1.271797 +107.1 0.087986 +109.3 0.207967 +111.1 0.37594 +112.3 0.055991 +113 0.24796 +113.9 0.215965 +119 0.047992 +120.9 0.111982 +122.3 0.399936 +123.2 6.966885 +124.4 0.039994 +126.1 1.511758 +126.9 0.095985 +128.7 0.039994 +129.4 0.039994 +131.1 0.103983 +133.1 0.087986 +134.8 0.087986 +142.1 0.039994 +144.1 0.415933 +144.5 0.047992 +148.2 0.079987 +152.1 0.039994 +165.2 0.055991 +175.2 0.087986 +176.3 0.06399 +179.4 0.431931 +199.7 0.031995 +207.4 0.047992 +216.3 0.255959 +217.2 0.071988 +218.1 0.039994 +219.5 0.023996 +235.1 0.807871 + +# SampleName = Methotrimeprazine +# InChI = InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 +# InChIKey = VRQVVMDWGGWHTJ-CQSZACIVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -168.21038799997723 +# MSLevel = MS2 +# IonizedPrecursorMass = 329 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000011000011000110100001000110110001001000110100001110011100000001011001111100111011011110111111000000000000000000000000000 +38.7 0.444444 +58.1 23.333333 +72.9 1.277778 +73.8 0.222222 +80.9 0.555556 +85.2 0.333333 +100.2 100 +105.2 3.888889 +121.3 7 +122.2 2.166667 +131.4 0.388889 +149.7 0.333333 +151.4 0.444444 +151.9 0.166667 +157.5 0.222222 +158.9 0.166667 +175.9 0.166667 +179.2 0.333333 +187.3 0.444444 +197 0.444444 +198.1 1 +199.1 0.5 +207.5 0.722222 +208.1 1.333333 +210 1.222222 +210.6 0.444444 +212 0.222222 +215.2 0.333333 +216.7 0.166667 +219.3 0.222222 +221.1 1.944444 +222.3 4.833333 +226.8 1 +229.2 2.777778 +240.2 0.722222 +242.2 11.333333 +251.4 0.722222 +253.2 0.444444 +284.5 2.5 +314.2 0.166667 +329.7 6.611111 + +# SampleName = Epinine +# InChI = InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3 +# InChIKey = NGKZFDYBISXGGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000101000000100010000001110110100010001100010000001100011001101111011111111111000000000000000000000000000 +44.1 0.867888 +45.1 4.628737 +60.3 0.192864 +64.9 0.675024 +66.6 0.385728 +68.9 0.385728 +77.2 0.433944 +78.9 1.398264 +79.4 0.289296 +80.2 0.192864 +81.3 2.266152 +86.3 0.771456 +88.9 2.989392 +90.9 100 +94 0.530376 +96.2 0.289296 +104.9 0.916104 +106.9 1.060752 +109.2 6.412729 +119.3 46.528447 +123.1 0.578592 +135.8 2.266152 +137.1 32.063645 +168 0.385728 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.5 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +78.4 1.443001 +82 0.721501 +90.5 0.865801 +96.4 1.010101 +106 0.721501 +106.9 1.443001 +110.1 1.154401 +151 0.865801 +163.5 0.865801 +164.7 1.154401 +176.2 4.473304 +185.1 1.587302 +232.2 0.865801 +234.1 0.721501 +243.1 7.936508 +244.4 1.298701 +257.4 1.298701 +261.4 11.544012 +263 0.721501 +275.5 6.493506 +293 100 +409.8 13.852814 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -208.49496400001044 +# MSLevel = MS2 +# IonizedPrecursorMass = 358 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +73.9 0.137646 +142.4 0.034412 +148.2 0.917642 +176.1 0.091764 +192.3 0.688231 +197.3 0.045882 +205.9 0.068823 +207.5 0.034412 +211.4 0.114705 +224.9 0.068823 +232.5 0.103235 +237.8 0.091764 +298.3 0.183528 +322.4 0.378527 +323.1 0.183528 +341.1 0.894701 +358.6 100 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.5 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +43.9 35.714286 +54.8 21.428571 +57.4 57.142857 +64.7 14.285714 +67.3 21.428571 +70.9 35.714286 +73.9 100 +76.8 92.857143 +80.9 35.714286 +84.9 85.714286 +86.3 92.857143 +93.2 50 +94.5 42.857143 +97.7 50 +99.1 28.571429 +204.5 100 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.5 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +44.4 11.111111 +57.2 11.111111 +69.3 19.444444 +69.8 38.888889 +71.2 27.777778 +73.7 52.777778 +81 19.444444 +85.1 47.222222 +86 91.666667 +92 36.111111 +94.4 22.222222 +95.2 19.444444 +97.2 11.111111 +97.8 27.777778 +100.2 25 +106.8 52.777778 +107.8 11.111111 +109.2 22.222222 +110 19.444444 +122 13.888889 +123.1 13.888889 +144.1 13.888889 +162.9 8.333333 +204.1 100 +221.3 61.111111 +246.5 61.111111 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.5 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +74 13.235294 +77.8 11.029412 +85.4 9.558824 +86.1 19.117647 +89 6.617647 +92.7 6.617647 +93.9 4.411765 +98.3 7.352941 +99.2 3.676471 +104.1 2.205882 +106.7 26.470588 +109.9 8.823529 +112 4.411765 +118.2 5.147059 +128.5 3.676471 +130.1 5.882353 +134.9 2.941176 +140.2 5.147059 +147.1 4.411765 +148.8 5.147059 +156.4 4.411765 +158.1 16.176471 +163.1 15.441176 +164.1 6.617647 +171.2 3.676471 +173.6 2.941176 +176.2 100 +185 2.205882 +218 4.411765 +221.2 3.676471 +221.4 2.205882 +226 5.147059 +246.3 6.617647 +257.3 8.088235 +263.2 69.852941 +275.5 15.441176 +409.7 86.764706 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +50.3 0.02511 +62 0.02511 +69.3 0.02511 +71 0.079515 +77.9 0.305503 +83.3 0.046035 +91.9 0.167399 +96.8 0.02511 +98.9 0.405943 +100.8 0.217619 +101.9 0.029295 +105.3 0.037665 +106.3 0.01674 +110 0.037665 +111.2 0.037665 +113.2 0.112994 +113.8 0.037665 +115.2 0.0837 +117.2 0.297133 +119.1 0.087884 +120.4 0.04185 +124 0.020925 +129 0.037665 +131.8 0.096254 +133.4 0.012555 +139.2 0.280393 +143.2 0.435237 +155.7 0.029295 +157.1 0.359908 +159.9 3.272651 +174.3 0.092069 +175.3 4.544884 +178 0.020925 +192.3 100 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.4956559999846 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +69.9 0.852273 +72.7 0.355114 +81.4 1.704545 +85.2 0.568182 +86.4 0.497159 +90.7 0.213068 +93.1 0.426136 +94.9 0.639205 +97.2 1.5625 +100.4 0.284091 +104.2 0.568182 +106.8 0.710227 +111.3 1.420455 +117.9 0.213068 +121.2 5.255682 +129.1 0.284091 +129.7 0.568182 +131.6 0.355114 +132.9 0.355114 +134.5 0.355114 +139 10.653409 +144.3 3.551136 +144.5 0.852273 +148.8 1.846591 +151.2 0.426136 +157.1 2.272727 +157.6 0.497159 +159.1 0.497159 +167.1 0.426136 +168.1 0.426136 +170.1 1.065341 +171.2 0.213068 +175.7 0.426136 +178.2 0.213068 +185.2 12.571023 +189.7 0.213068 +191.2 1.704545 +192.1 0.852273 +193.7 0.213068 +196.5 0.426136 +198.3 1.065341 +198.9 0.426136 +201.1 0.284091 +202 0.426136 +203.5 5.042614 +204.1 5.965909 +205.4 4.332386 +206.3 0.497159 +210.2 0.497159 +212.3 0.923295 +213.1 0.355114 +215.5 0.426136 +217.6 1.491477 +218.5 0.994318 +219.3 1.065341 +223.2 1.065341 +225.5 0.639205 +226.3 0.568182 +227 1.491477 +228.6 0.213068 +229.8 0.497159 +231.3 11.008523 +232.6 0.852273 +238.1 0.355114 +240.5 1.633523 +243.8 0.426136 +245.5 49.431818 +246.4 0.497159 +252.4 0.284091 +257 0.213068 +268.4 7.954545 +271.3 1.349432 +282 0.426136 +286.7 2.769886 +288.4 50.071023 +314.6 100 +332.6 18.039773 + +# SampleName = Diethyl-2-phenylacetamide +# InChI = InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 +# InChIKey = UXDAWVUDZLBBAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -138.29016399998295 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000001011101011000010000001001000001000001000111001111010111111000000000000000000000000000 +44 0.126743 +45.1 0.144849 +46 0.470759 +55 0.181061 +57.8 0.072424 +67.8 0.090531 +72.1 17.164584 +74 37.986601 +77.3 0.108637 +83.1 0.434546 +86 0.199167 +87.6 0.217273 +91 100 +93.1 0.796668 +97.4 0.126743 +99 0.344016 +100.1 13.597682 +101.1 0.579395 +101.4 0.036212 +105.1 0.796668 +111 0.271592 +113.2 0.054318 +115.3 0.434546 +117.3 0.362122 +118 0.869093 +118.9 1.249321 +120.2 0.054318 +124 0.054318 +131.3 0.090531 +132.7 0.072424 +142.2 0.760456 +146 0.126743 +150 0.072424 +157.4 0.887199 +164.4 0.470759 +175.1 0.506971 +192.5 13.307985 + +# SampleName = Nw-Methyltryptamine +# InChI = InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 +# InChIKey = NCIKQJBVUNUXLW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.97444799997947 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000110010001101001000110011000001100110100110010000010000011000101001101101011010111101000000000000000000000000000 +38.1 0.055921 +38.9 0.615127 +40.8 0.125821 +42.1 0.377464 +43.2 0.153782 +44 29.036768 +51.2 0.167762 +54.4 0.139801 +56.8 0.069901 +58.2 0.125821 +62.8 0.111841 +64.4 0.069901 +65.1 4.879072 +66.2 2.446526 +67 2.460506 +68.7 0.069901 +75.2 0.517265 +77 38.137844 +77.8 2.670208 +79.2 2.628268 +79.9 0.167762 +88.7 1.565777 +89 9.744163 +90.2 16.468615 +91 90.926884 +92.2 0.209702 +93 2.055082 +95.1 1.356074 +101.1 5.368377 +102.3 3.7327 +102.9 8.024605 +104.1 1.761499 +105.2 2.82399 +106.1 0.90871 +113 0.111841 +114.4 0.531246 +115.3 84.91542 +116.2 16.762198 +117.1 100 +118.3 2.977772 +125.1 0.167762 +126.2 3.495037 +127.1 22.466098 +128.1 10.848595 +129.2 3.327275 +130.2 3.383196 +131 1.635677 +132 1.551796 +133.4 0.055921 +134.3 0.139801 +140.3 0.321543 +141.4 0.629107 +142.2 14.050049 +143.2 53.334265 +144.1 8.066546 +145.2 1.370055 +146.1 0.433385 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.77528799999811 +# MSLevel = MS2 +# IonizedPrecursorMass = 108 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +45 0.924784 +55.2 22.503083 +73.1 14.364982 +78 0.184957 +91 1.233046 +91.9 0.431566 +93 100 +108.2 43.52651 +169.4 0.123305 + +# SampleName = Amikacin +# InChI = InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 +# InChIKey = LKCWBDHBTVXHDL-RMDFUYIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -293.01243600002636 +# MSLevel = MS2 +# IonizedPrecursorMass = 586 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001010101000011110010110100010000111100001111011001100011100011110110111101111011111010111000000000000000000000000000 +118.2 7.058824 +283.3 100 +299.5 31.764706 +425.6 16.470588 +469.1 7.058824 +586.7 48.235294 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +55 1.602564 +64.9 42.948718 +69.4 0.480769 +77.3 1.602564 +78 3.044872 +79 5.128205 +80 4.967949 +80.4 1.762821 +90.1 57.852564 +91 3.205128 +91.9 59.134615 +103.3 1.282051 +105.2 100 +106.2 7.211538 +107.1 1.602564 +107.9 1.923077 +116.9 23.076923 +118.1 2.724359 +130.9 0.961538 +132.1 79.967949 +132.9 5.288462 +135.3 0.801282 +141 0.801282 +142.1 1.442308 +159.7 8.653846 +160.3 46.314103 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.46521199998392 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +36 0.049285 +45 6.770577 +49.9 0.197141 +63.2 0.141695 +69.8 0.036964 +75.1 2.20552 +77.1 0.080089 +77.4 0.018482 +81.1 0.154017 +83.1 0.098571 +85.2 0.036964 +87 0.049285 +89.1 0.049285 +93.3 0.061607 +95.5 0.073928 +96.9 0.055446 +101.8 0.061607 +105 0.104731 +106 0.227945 +107.4 0.172499 +109 1.108921 +110 5.858797 +111.1 0.073928 +116.9 0.030803 +120.2 0.043125 +120.5 0.043125 +122.2 1.004189 +127.3 0.024643 +133 0.043125 +134 0.357319 +135.1 23.281173 +136 0.135535 +140 0.190981 +148.8 0.073928 +151.3 0.190981 +152.2 100 +153.2 1.65722 +153.8 0.036964 +162.8 0.049285 +164 0.209463 +176 0.036964 +191.4 0.154017 +192.9 0.012321 +196.1 0.024643 +209.2 0.45589 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +43 0.422352 +55.1 0.487329 +57.1 0.487329 +59.3 0.584795 +60.7 0.064977 +65.2 1.397011 +69.2 0.194932 +70.1 0.064977 +72.8 0.357375 +79.2 0.357375 +80.3 0.324886 +82.9 0.22742 +90.3 3.671215 +91 0.649773 +92.1 12.183236 +93.1 0.259909 +103.2 0.22742 +104.4 0.259909 +105.2 16.309292 +106.2 1.4295 +107 0.747238 +108.3 0.422352 +117.3 10.818713 +118.2 0.649773 +119.3 1.039636 +131.8 39.798571 +133.2 3.80117 +134.2 0.194932 +135.2 1.267057 +142.3 1.299545 +157.2 0.22742 +159.3 1.072125 +160.1 100 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +54.9 0.055457 +57.1 0.244011 +58.8 0.07764 +63.1 0.099823 +69.3 0.144188 +70.9 0.366016 +72.9 0.099823 +80.7 0.443656 +82.2 0.033274 +82.9 0.277285 +83.5 0.110914 +85 0.088731 +85.5 0.044366 +87.9 0.122005 +88.7 0.044366 +91.8 0.332742 +92.4 0.133097 +95.1 0.122005 +97 0.255102 +98.9 0.122005 +100.7 0.221828 +101 0.55457 +104.9 0.110914 +110.9 0.787489 +113.4 0.15528 +115.1 0.410382 +116.9 0.144188 +118.8 0.15528 +122.1 0.15528 +125.2 0.166371 +129.1 0.122005 +130.9 0.15528 +133 0.210736 +133.3 0.044366 +139.1 0.110914 +143.1 1.020408 +148 0.044366 +157.4 0.465839 +160.1 100 +160.9 0.055457 +175.1 3.759982 +192.4 47.759539 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +41.1 0.954788 +44.3 0.14041 +45.9 0.449312 +58.1 100 +69.8 0.112328 +86.3 1.628756 +87 1.713002 +104 1.68492 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -316.3140960000419 +# MSLevel = MS2 +# IonizedPrecursorMass = 466 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +78.1 100 +82 4.191617 +96.6 4.191617 +110.2 12.57485 +110.7 1.197605 +187 2.39521 +219.2 4.191617 +230.9 2.39521 +317.3 5.389222 + +# SampleName = D-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1 +# InChIKey = JDHILDINMRGULE-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 170 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +40.9 2.03587 +42 1.40572 +43.1 0.290839 +43.8 0.193892 +55.2 0.581677 +56.2 21.812894 +64.9 1.066408 +65.9 2.520601 +66.9 7.028599 +68.2 15.705284 +69.2 2.714493 +70.1 1.114881 +77.3 0.387785 +80.1 6.446922 +81.1 55.356277 +82.3 10.615608 +83.2 100 +93.1 6.446922 +94.2 0.242365 +95 9.5492 +96.1 73.291323 +97 23.994183 +107.2 7.464857 +109.2 17.401842 +111 0.339312 +124.1 31.313621 +125.3 1.017935 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.46521199998392 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +35.8 0.024369 +45 0.597051 +50.1 0.679298 +62.8 0.137078 +64 0.030462 +68 0.057877 +72.7 0.033508 +75.1 2.16888 +77 0.067016 +80.8 0.036554 +82 0.036554 +88.7 0.021323 +89.1 0.024369 +93.4 0.018277 +95.2 0.0396 +96.9 0.015231 +98.8 0.021323 +99.9 0.027416 +101 0.018277 +101.3 0.012185 +103.1 0.009139 +104.9 0.240648 +106.2 0.210186 +107.1 0.021323 +107.3 0.015231 +108.1 0.027416 +108.9 0.051785 +110 0.10357 +111.1 0.024369 +112.8 0.012185 +115.3 0.027416 +120.8 0.070062 +122.2 0.20714 +122.6 0.018277 +127.9 0.021323 +131 0.027416 +133.2 0.048739 +134.9 0.746314 +136 0.024369 +137.3 0.033508 +140.3 0.067016 +145 0.009139 +146.6 0.015231 +149.5 0.076155 +151 0.0396 +152.2 100 +153.1 0.173632 +163.2 0.036554 +164.1 0.840746 +167 0.018277 +170 0.021323 +173 0.021323 +176 0.015231 +177.2 0.067016 +181.5 0.024369 +191.3 0.210186 +193.8 0.012185 +196.4 0.024369 +209.4 0.874254 +226.2 1.568783 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +30 0.207211 +38.8 0.414422 +41 11.56237 +43.1 49.896395 +44.1 3.439702 +45 56.858682 +55.2 1.574803 +56.4 6.174886 +57.8 0.455864 +59 0.95317 +60.2 9.28305 +60.6 0.414422 +65.9 2.486531 +68.3 6.547866 +69 73.269789 +72.3 0.414422 +77.3 0.994613 +83.3 2.776627 +84 0.248653 +86.1 100 +87 27.020307 +91.5 0.207211 +94.5 0.165769 +99.4 0.082884 +111.1 0.621633 +127.9 0.663075 +250.2 0.165769 +342.1 0.207211 +459.2 0.124327 + +# SampleName = HydroxyButyric acid +# InChI = InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = WHBMMWSBFZVSSR-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100100000001001000011000000100000010000010110101100010000000000000000000000000000 +41.2 39.453125 +43.2 2.734375 +57.2 4.101562 +59.2 100 +84.8 0.585938 + +# SampleName = 5-BUTYLPYRIDINE-2-CARBOXYLIC ACID +# InChI = InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) +# InChIKey = DGMPVYSXXIOGJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000101110100101001000000000010100001001001000111101111111000000000000000000000000000 +36.3 0.018062 +45.1 0.004926 +45.8 0.027914 +54.2 0.554999 +57.1 0.021346 +59.3 0.004926 +72.1 0.151065 +73.2 0.019704 +76.3 0.019704 +78.1 0.059112 +79.2 0.01642 +80.3 0.006568 +87.1 0.045976 +88.3 0.044334 +89 0.172411 +90.8 0.018062 +94.2 0.014778 +95.9 0.096879 +98.9 0.021346 +99.7 0.011494 +100.9 0.164201 +101.4 0.03284 +106 1.474524 +106.9 0.635458 +108.4 0.011494 +112.9 0.021346 +116.2 0.226597 +117.2 0.123151 +118.2 0.146139 +119.8 0.045976 +121.2 0.018062 +124.2 18.753387 +131 0.108373 +134.2 1.398992 +145.1 0.064038 +148.4 0.144497 +162.3 0.098521 +163.3 10.131197 +180.2 100 + +# SampleName = HydroxyButyric acid +# InChI = InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = WHBMMWSBFZVSSR-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100100000001001000011000000100000010000010110101100010000000000000000000000000000 +41 100 +57.3 6.521739 +59.3 28.985507 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -316.3140960000419 +# MSLevel = MS2 +# IonizedPrecursorMass = 466 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +73.9 100 +147.9 50 +164.9 83.333333 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.472256000001835 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +26 100 +35.2 8.974359 +41.2 3.846154 +42.3 6.410256 +76.7 6.410256 +78.8 16.666667 +79.4 6.410256 + +# SampleName = 2-METHYLLACTIC ACID +# InChI = InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) +# InChIKey = BWLBGMIXKSTLSX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000000000000000000000000000100000000001001000010000000100000010010010100101100010000000000000000000000000000 +41.2 100 +57 97.5 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.46521199998392 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +42.9 0.859375 +45.1 32.109375 +55.2 2.8125 +64.7 0.234375 +65.3 0.15625 +67 0.664062 +68.3 1.367188 +77.3 0.273438 +80.1 6.015625 +82.1 8.28125 +83.1 1.40625 +89 0.117188 +91.1 0.429688 +93 2.226562 +94 0.585938 +107.2 9.414062 +108.7 0.390625 +109.3 4.453125 +110.2 46.835938 +128 0.664062 +134.2 2.617188 +135.1 100 +151.3 0.3125 +152.3 9.21875 +153.2 3.75 +155.4 0.273438 +162.7 0.117188 +166 0.117188 + +# SampleName = Phenazopyridine +# InChI = InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ +# InChIKey = QPFYXYFORQJZEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -108.72135199997501 +# MSLevel = MS2 +# IonizedPrecursorMass = 214 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000110000000000000000000001111110001000000000100011000000000000000000010110100000010101010000101100101100001010011101000000000000000000000000000 +50.2 3.206239 +57.3 0.779896 +67.1 0.693241 +69 0.693241 +70.7 0.519931 +72.6 0.693241 +76.6 0.519931 +77 4.07279 +78 12.824957 +80 0.519931 +81.3 5.112652 +82.9 0.953206 +84.7 0.433276 +88.2 0.433276 +91.4 0.259965 +93.3 0.866551 +95.1 3.55286 +97.3 1.733102 +100.9 0.779896 +101.9 2.426343 +105.1 29.289428 +105.6 0.693241 +107 1.559792 +107.4 1.819757 +108.1 1.993068 +109.2 2.946274 +110.1 1.126516 +111.1 0.606586 +112.9 1.213172 +115 0.866551 +119.2 1.646447 +119.5 0.433276 +121.1 2.079723 +122.2 15.164645 +122.9 2.253033 +127.3 0.693241 +131.9 1.299827 +132.9 1.819757 +136 0.606586 +137.2 1.473137 +141.1 1.299827 +142.4 0.34662 +146.4 1.213172 +147 0.693241 +150.3 0.433276 +152.8 0.693241 +153.9 0.606586 +155 1.126516 +161 1.299827 +166.3 6.325823 +169.5 1.126516 +179 5.632582 +182.1 1.126516 +196.4 3.032929 +197.5 24.696707 +198.4 2.946274 +214.3 100 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -316.3140960000419 +# MSLevel = MS2 +# IonizedPrecursorMass = 466 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +183.3 28.571429 +212.9 17.857143 +317.5 53.571429 +318.7 100 +431.3 17.857143 +449.1 32.142857 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.2384640000546 +# MSLevel = MS2 +# IonizedPrecursorMass = 613 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +174.4 11.827957 +185.9 3.225806 +191 19.354839 +226.2 22.580645 +235 6.451613 +248.5 24.731183 +266.4 7.526882 +267.2 7.526882 +270.5 18.27957 +305.2 22.580645 +346.8 4.301075 +355.7 100 +358.5 12.903226 +369.5 7.526882 +369.8 5.376344 +409.8 10.752688 +484.3 25.806452 +538.5 6.451613 +595.3 4.301075 +613.4 20.430108 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +41.1 0.820274 +43.1 11.924584 +44.2 0.122429 +45 11.202253 +46.2 0.489716 +55.1 0.869246 +56.4 2.020078 +56.9 0.122429 +58.4 0.097943 +59 0.159158 +60.3 11.263467 +60.9 0.159158 +63.8 0.048972 +65.8 0.404016 +68.1 3.256611 +69.1 28.489226 +70.1 0.036729 +70.9 0.452987 +73 0.195886 +73.8 0.048972 +77.3 0.134672 +79.4 0.048972 +81.5 0.048972 +83.2 6.390793 +84.3 0.036729 +86.2 100 +87 76.640548 +91 0.171401 +93.1 0.171401 +96 0.171401 +97 0.134672 +101.1 0.073457 +104.1 1.530362 +111.2 6.929481 +114 0.208129 +128.3 1.481391 +129.3 0.195886 +146.1 1.860921 + +# SampleName = N-Acetylhistidine +# InChI = InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 +# InChIKey = KBOJOGQFRVVWBH-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.31721199995945 +# MSLevel = MS2 +# IonizedPrecursorMass = 198 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110010000001110011000000010001011100001011111001000010000010100101010101100111111111011000000000000000000000000000 +41.1 0.184332 +43 2.396313 +53.8 0.081925 +55.1 0.757808 +56.2 0.819252 +57.1 0.266257 +66 0.194572 +67.1 0.143369 +68 2.222222 +69.2 0.798771 +70.8 0.071685 +71.2 0.071685 +72.9 0.15361 +74.1 0.133129 +76.6 0.245776 +78.9 0.542755 +79.4 0.081925 +81.3 2.857143 +82.3 3.870968 +83.2 34.070661 +84.9 0.112647 +91 0.204813 +93.1 23.481823 +94.1 0.051203 +95.1 10.752688 +97.3 0.194572 +103 0.215054 +105.1 0.573477 +106.8 0.122888 +109.3 0.16385 +110.1 100 +111.3 0.614439 +112.1 0.133129 +112.8 0.102407 +118.9 0.061444 +121.2 0.368664 +134.1 0.31746 +138.8 0.092166 +148.1 0.051203 +152.2 0.143369 +156.2 0.348182 +198.2 0.081925 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.9193340000024364 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +44.8 0.016422 +59.2 0.041056 +74.7 0.016422 +78.9 100 +82.7 0.012317 +84.9 0.090323 +91 0.041056 +96.9 0.032845 +111 0.082112 +127.1 0.03695 +129.5 0.020528 +130.3 0.057478 +136.8 0.028739 +154.9 0.049267 +173.3 0.948393 + +# SampleName = Fructose 1,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1 +# InChIKey = XPYBSIWDXQFNMH-UYFOZJQFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.325147999987621 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +86.8 11.111111 +99.2 19.444444 +105.2 11.111111 +108.8 47.222222 +127.1 100 +129 16.666667 +153.8 16.666667 +200.9 5.555556 +205.2 16.666667 +207.2 22.222222 +225.3 58.333333 +243.3 13.888889 +259.2 22.222222 + +# SampleName = Epinine +# InChI = InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3 +# InChIKey = NGKZFDYBISXGGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000101000000100010000001110110100010001100010000001100011001101111011111111111000000000000000000000000000 +44.2 1.136364 +45.1 4.545455 +65.2 12.073864 +67.4 0.520833 +67.6 0.662879 +76.9 0.568182 +79 1.373106 +81 1.609848 +90.4 0.331439 +91.1 100 +93.7 0.236742 +94 0.994318 +94.7 0.236742 +100.7 0.284091 +105.4 0.284091 +106.9 0.804924 +109.2 2.130682 +119.1 5.350379 +135.8 0.331439 +137 1.089015 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.75252799998589 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +44.9 0.057313 +55.2 0.160477 +57.1 0.275103 +69.1 0.194865 +71.1 0.194865 +73.2 0.194865 +74 0.080238 +80.8 0.275103 +83.2 0.355342 +84.8 0.045851 +87.8 0.137552 +91.1 0.091701 +92.2 0.767996 +92.9 0.080238 +97.1 0.206327 +97.5 0.045851 +101.1 0.103164 +104.9 0.905548 +106.9 0.126089 +107.8 0.045851 +111.5 0.309491 +115.3 0.240715 +117.1 0.65337 +119.1 0.481431 +129 0.114626 +132.2 3.885832 +133 0.756534 +135 0.137552 +141.9 0.458505 +146.9 0.045851 +147.8 0.057313 +157.1 0.561669 +159.3 0.412655 +160.1 100 +175.4 0.43558 +192.3 1.08895 + +# SampleName = Amikacin +# InChI = InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 +# InChIKey = LKCWBDHBTVXHDL-RMDFUYIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -293.01243600002636 +# MSLevel = MS2 +# IonizedPrecursorMass = 586 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001010101000011110010110100010000111100001111011001100011100011110110111101111011111010111000000000000000000000000000 +120.8 66.666667 +163 50 +185.1 100 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +36.1 0.633694 +39.8 0.247295 +50 6.615147 +58.1 47.047913 +71.7 0.200927 +72.4 0.07728 +75.7 0.123648 +86.1 1.530139 +87.3 1.962906 +104 100 + +# SampleName = Epinine +# InChI = InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3 +# InChIKey = NGKZFDYBISXGGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000101000000100010000001110110100010001100010000001100011001101111011111111111000000000000000000000000000 +41.1 1.313321 +43.2 0.938086 +44 2.06379 +44.8 5.440901 +65.1 66.228893 +77.1 3.752345 +79.1 3.189493 +91 100 +108.5 1.125704 +109.1 0.938086 +118.6 2.06379 +136.3 0.938086 + +# SampleName = Sebacate +# InChI = InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) +# InChIKey = CXMXRPHRNRROMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -113.23305600001277 +# MSLevel = MS2 +# IonizedPrecursorMass = 201 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +57 1.777778 +59.1 0.622222 +70.9 0.711111 +78.7 0.533333 +82.3 0.888889 +95.5 0.622222 +110.9 15.822222 +122.8 0.622222 +137.2 10.133333 +137.7 0.533333 +139.3 100 +140.7 0.711111 +157 1.333333 +183.3 23.555556 +201.3 1.777778 + +# SampleName = Amikacin +# InChI = InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 +# InChIKey = LKCWBDHBTVXHDL-RMDFUYIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -293.01243600002636 +# MSLevel = MS2 +# IonizedPrecursorMass = 586 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001010101000011110010110100010000111100001111011001100011100011110110111101111011111010111000000000000000000000000000 +118.2 12.903226 +163 25.806452 +185 25.806452 +186 12.903226 +264 16.129032 +283.1 100 +299.5 51.612903 +324.3 45.16129 +348 51.612903 +408.1 9.677419 +425.5 48.387097 +485.2 12.903226 +586.4 29.032258 + +# SampleName = Dihydrostreptomycine +# InChI = InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = ASXBYYWOLISCLQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 292.5 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000010100100100010011011001100011100011110110110111111011111110111000000000000000000000000000 +57.9 3.529412 +68.8 7.058824 +70.3 9.411765 +71.2 5.882353 +73.8 24.705882 +81.4 8.235294 +83.3 8.235294 +85.4 20 +86 69.411765 +89 14.117647 +91.9 10.588235 +93.4 7.058824 +95.3 9.411765 +97.9 23.529412 +100.4 5.882353 +106.9 30.588235 +109.3 5.882353 +110.3 10.588235 +111.5 8.235294 +113.9 4.705882 +116.2 3.529412 +140.3 7.058824 +150.4 5.882353 +157.8 8.235294 +163.1 10.588235 +164.1 7.058824 +176.5 24.705882 +203.5 5.882353 +221.4 32.941176 +246.7 54.117647 +263.4 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.822191999988604 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +25.9 0.335731 +40.1 2.302158 +41.2 20.335731 +49.9 0.719424 +65.2 0.28777 +66.2 3.405276 +72.9 1.390887 +90.1 9.11271 +91.1 0.527578 +115.2 1.486811 +117 100 + +# SampleName = 3-INDOLEBUTYRIC ACID +# InChI = InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) +# InChIKey = JTEDVYBZBROSJT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -87.3526560000073 +# MSLevel = MS2 +# IonizedPrecursorMass = 202 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +59.2 1.864453 +116.3 0.176919 +141.9 0.489929 +158.4 0.381056 +169.1 0.190528 +202.1 100 + +# SampleName = Scopolamine +# InChI = InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 +# InChIKey = STECJAGHUSJQJN-FWXGHANASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -154.3341519999899 +# MSLevel = MS2 +# IonizedPrecursorMass = 304 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000100100100000000000000000000000000000000001000000001000000001000000110100010001011110010001000101100010001111001110001000011110011110101011111111111111000000000000000000000000000 +42 0.05677 +43.2 0.03244 +44.2 0.109485 +50.1 0.006082 +54.9 0.050687 +56.1 0.00811 +57.2 0.038522 +58.4 0.004055 +60 0.020275 +67.2 0.168282 +69.2 1.43141 +70 0.362921 +71 0.180447 +71.9 0.186529 +73.2 0.087182 +73.9 0.567698 +77.3 0.042577 +77.5 0.012165 +79 2.690483 +81.1 1.484125 +82.2 1.29354 +83.3 1.299623 +84.1 2.891205 +84.9 0.018247 +86.1 0.083127 +88.4 0.02433 +88.9 0.02433 +91.2 0.585945 +93.1 0.804915 +94.1 1.046186 +95.2 0.385224 +96.2 2.063988 +97.1 1.023884 +98.1 9.975265 +98.9 0.020275 +101.8 0.022302 +103.1 8.821621 +105.1 0.018247 +107 0.831272 +108 0.490653 +109.2 0.229107 +110.2 15.035887 +111.1 1.863266 +112.4 0.052715 +113.2 0.158144 +114.1 0.348729 +115.3 0.188557 +117.9 0.014192 +120.3 1.196221 +121 36.204939 +122.1 0.012165 +123.1 0.058797 +125.1 0.046632 +125.3 0.01622 +126.2 0.014192 +128 0.03244 +131.2 0.042577 +136.2 0.060825 +138.2 100 +139.1 0.413609 +140.7 0.012165 +143 0.012165 +149.4 0.018247 +154.1 0.160172 +155.4 0.04866 +156.3 45.513158 +158 0.010137 +161.3 0.00811 +162.4 0.00811 +166.3 0.014192 +174.5 0.01622 +183.9 0.022302 +185.3 0.012165 +194.2 0.046632 +199 0.04055 +228.4 0.172337 +234.8 0.00811 +256.3 0.02433 +258.2 0.006082 +273.7 0.020275 +274.5 0.421719 +286.3 0.04866 +287.7 0.00811 +302.7 0.006082 +304.6 27.178541 + +# SampleName = Specitinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 +# InChIKey = UNFWWIHTNXNPBV-WXKVUWSESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -165.62710799996694 +# MSLevel = MS2 +# IonizedPrecursorMass = 333 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +70.3 1.461988 +72.1 2.046784 +83.8 0.877193 +86 3.508772 +88 3.216374 +93.9 3.80117 +95.9 2.923977 +97.8 11.695906 +98.3 7.017544 +100.3 18.421053 +102.9 2.046784 +108.1 1.754386 +109.1 5.847953 +110.1 2.631579 +112.4 9.94152 +114.3 5.263158 +116.4 19.883041 +122.4 12.280702 +124.2 3.216374 +125.1 1.169591 +126.9 1.754386 +129.3 2.631579 +131.8 4.97076 +133.9 2.923977 +134.3 3.508772 +135.2 2.046784 +138.9 3.508772 +140.2 23.976608 +142 4.97076 +148.8 1.169591 +152.7 3.216374 +155.3 1.754386 +156.4 2.631579 +158.1 14.035088 +162.8 1.461988 +170.9 2.339181 +181.8 2.339181 +185.4 3.80117 +186.2 4.678363 +187.2 2.631579 +189.3 15.789474 +199.3 3.80117 +213.6 0.877193 +217 0.584795 +223.2 0.877193 +227.2 1.169591 +227.9 3.508772 +242.1 2.631579 +258.4 2.339181 +284.4 1.461988 +286.2 1.169591 +289.6 2.339181 +302.8 7.894737 +333.7 100 + +# SampleName = 5-Hydroxylysine +# InChI = InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1 +# InChIKey = YSMODUONRAFBET-AKGZTFGVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +44.1 1.86722 +45.6 0.968188 +46.1 5.809129 +53.3 0.691563 +54.1 1.106501 +55.2 100 +56.2 74.550484 +57.2 2.351314 +58.1 72.268326 +59.2 73.098202 +65.1 2.627939 +66.9 7.814661 +69.2 1.659751 +70.1 5.325035 +72 0.829876 +73.9 16.04426 +78.8 0.55325 +79.9 6.085754 +82.1 61.272476 +83.5 5.255878 +84.1 8.990318 +90.8 0.484094 +96.3 0.207469 +98.8 0.484094 +100.1 3.803596 +100.5 0.622407 +101.8 0.276625 +102.2 0.345781 +116.7 0.968188 +118.2 65.560166 +120.4 0.345781 +127.9 2.489627 +130.1 0.691563 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 183 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +63 1.612903 +67 1.152074 +77.4 4.83871 +81.1 1.382488 +87.8 1.382488 +94.7 0.921659 +106.1 1.382488 +113.9 0.921659 +115.1 100 +116.2 1.152074 +119.3 0.691244 +128.7 3.456221 +140.8 1.843318 +142.1 6.682028 +167.1 5.069124 +168 11.059908 +181.3 1.152074 +182.2 16.359447 +183.4 36.175115 + +# SampleName = Synephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = YRCWQPVGYLYSOX-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +41.9 4.878049 +45.2 15.121951 +54.9 0.487805 +57.2 2.113821 +65.1 3.414634 +69.4 1.463415 +77.1 22.601626 +79.1 9.593496 +80.2 2.601626 +81 4.715447 +81.4 2.764228 +86.2 3.089431 +90.4 2.439024 +91.2 87.804878 +92.9 3.577236 +93.8 6.504065 +95.3 1.300813 +103 9.430894 +105.1 1.300813 +106.1 8.130081 +107 100 +108.1 18.04878 +109.1 7.642276 +116.1 1.626016 +117.1 4.715447 +118.2 13.495935 +119 3.739837 +120 10.894309 +120.9 1.788618 +122.3 0.487805 +123.2 0.97561 +129.9 3.089431 +131.3 2.764228 +133 2.764228 +134.2 23.739837 +135.1 27.96748 +136.1 3.252033 +148.5 0.813008 +150.3 3.902439 +159.2 1.626016 + +# SampleName = Semicarbazide +# InChI = InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) +# InChIKey = DUIOPKIIICUYRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.53777999999909 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000101000000000000011000000011100001000000000110000000000100010000001010010101000010000000100100000100100001110010010000000000000000000000000000 +19.3 57.142857 +23.1 100 +29.7 35.714286 +31.4 42.857143 +40.1 35.714286 +65.4 28.571429 +102.8 14.285714 + +# SampleName = Succinylcholine +# InChI = InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 +# InChIKey = AXOIZCJOOAYSMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000101100110100011001011001000101011100011110001111111110010000000000000000000000000000 +45 4.553415 +55.2 5.078809 +58.1 5.779335 +58.7 6.654991 +65.4 51.488616 +68.2 1.225919 +68.9 1.225919 +69.6 0.700525 +70.9 4.378284 +72 4.553415 +73 2.276708 +74.2 1.050788 +79.7 12.259194 +83.4 1.751313 +86.3 100 +93.7 1.401051 +99.1 8.406305 +101.2 0.875657 +104.1 5.078809 +129.9 0.525394 +157.3 0.875657 + +# SampleName = Hyoscyamine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1 +# InChIKey = RKUNBYITZUJHSG-QKPAOTATSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -175.06959600001437 +# MSLevel = MS2 +# IonizedPrecursorMass = 290 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +44.1 0.182279 +55.1 0.071236 +56 0.083806 +57.2 0.261895 +58.1 0.12571 +64.9 0.081711 +67.1 3.762911 +68.1 0.410652 +69.1 0.106853 +69.9 1.303191 +73.7 0.031427 +77 3.299881 +79.1 0.848541 +79.9 0.041903 +81.2 0.274466 +82.2 3.234931 +83.3 1.952691 +84.9 0.010476 +86.2 0.111044 +86.8 0.006285 +90.2 0.012571 +91.1 13.947495 +93.1 57.26288 +94.2 0.226278 +95.1 5.527038 +96 3.052651 +96.9 0.205326 +98.2 1.146054 +99.9 0.016761 +102.9 2.348677 +105.1 0.159232 +107 0.410652 +108 0.205326 +109.1 0.724926 +110.5 0.094282 +111.2 0.100568 +117.4 0.054474 +121.2 3.394163 +122.4 0.341511 +124.2 100 +125.2 1.734794 +129 0.058665 +130.8 0.077521 +140.2 0.601312 +141 0.037713 +142.3 3.656058 +145.2 0.00419 +147.9 0.035618 +148.8 0.035618 +157.3 0.029332 +160.4 0.012571 +162.5 0.012571 +183.4 0.033523 +214.4 0.425318 +242.1 0.052379 +259.5 0.077521 +260.5 0.452555 +272.4 0.046094 +290.4 4.961344 + +# SampleName = Tropine +# InChI = InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8- +# InChIKey = CYHOMWAPJJPNMW-RNLVFQAGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.64009999998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 142 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000000010100000101001110000011001001100010100110001111001000010100010001101010011110110111000000000000000000000000000 +30 0.125353 +32.3 0.532748 +39.1 0.250705 +41 4.011282 +42 3.071138 +43 5.076778 +44.2 3.165152 +44.8 0.188029 +51 0.219367 +53 0.188029 +54.1 0.188029 +55.1 18.426825 +56.3 5.672203 +57.2 31.588844 +58.3 38.013162 +59.8 0.438734 +60.1 1.629583 +65.1 5.797556 +67 70.667502 +68.2 17.141962 +69.1 12.597932 +70.1 11.689126 +71.3 0.407396 +71.8 0.376058 +73.2 0.125353 +77.2 68.818552 +79.1 4.638045 +79.9 1.253526 +81.2 9.495456 +82.2 7.646506 +83.2 19.86838 +84.4 0.564086 +85 1.786274 +86 0.532748 +88.2 0.250705 +91 80.445002 +93.1 44.374804 +94.3 2.632404 +95.2 12.190536 +96.3 8.147916 +98.1 100 +100.1 0.720777 +105.4 0.282043 +106.9 0.752115 +108.1 2.162332 +109.2 1.974303 +111 3.6979 +124.4 6.424318 +142.3 87.934817 + +# SampleName = Succinylcholine +# InChI = InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 +# InChIKey = AXOIZCJOOAYSMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000101100110100011001011001000101011100011110001111111110010000000000000000000000000000 +55.4 0.478088 +56.9 0.119522 +59.3 0.398406 +67.3 0.756972 +68.8 0.159363 +71.3 0.119522 +72.9 1.115538 +73.3 0.239044 +77 0.478088 +79.9 0.278884 +81 9.681275 +82.6 0.199203 +83.3 0.59761 +84.9 4.262948 +86 0.239044 +89.1 0.438247 +90.7 0.677291 +93.6 0.836653 +96.1 0.159363 +99.9 0.199203 +102.8 0.159363 +110 1.394422 +113.1 12.629482 +115.8 11.195219 +127 1.434263 +128.1 6.215139 +145.1 100 +171 0.796813 +204 0.239044 +230.4 0.836653 + +# SampleName = Tyrosine methyl ester +# InChI = InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1 +# InChIKey = MWZPENIJLUWBSY-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001010000000010001001110000000011001100010000000100011010101110111111111111000000000000000000000000000 +59 1.369863 +65 0.513699 +72.9 0.684932 +76.8 1.19863 +79.1 1.369863 +80.9 2.482877 +83 1.027397 +91 100 +92.9 1.027397 +94.3 1.969178 +105.4 0.941781 +106.9 10.188356 +109.2 2.054795 +116.9 0.770548 +118 1.284247 +119.3 13.869863 +121 4.708904 +122.3 1.883562 +136 6.25 +137.3 8.989726 +153.4 0.256849 + +# SampleName = TRIETHYLENETETRAMINE +# InChI = InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2 +# InChIKey = VILCJCGEZXAXTO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -160.42257599997356 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100101010000100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +50 0.089435 +71 0.380101 +76.1 0.078256 +83.1 1.386249 +84.1 0.122974 +84.8 0.055897 +87.3 10.072666 +88 0.055897 +100.9 0.044718 +102.2 0.067077 +104.2 0.078256 +112 0.19005 +113.2 0.715484 +114.9 1.285634 +116 0.022359 +128.8 0.368921 +129.9 10.139743 +147.3 100 + +# SampleName = TRIETHANOLAMINE +# InChI = InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 +# InChIKey = GSEJCLTVZPLZKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46933999998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100110000100010000100010000101100000100010001011011000001100000011100001011111010010000000000000000000000000000 +41 0.051381 +44.2 0.186256 +45.2 0.456005 +49.8 0.044958 +55.1 0.083494 +57.3 0.051381 +60.2 0.083494 +62.1 0.057803 +67.2 0.038536 +68 0.263327 +68.8 0.218369 +70.1 19.081567 +72.2 0.757868 +73.3 2.83237 +76 0.873475 +77 0.057803 +79 0.12203 +81.2 0.083494 +84.3 2.83237 +86.2 1.445087 +87.2 0.26975 +88.2 32.209377 +94.6 0.032113 +95.8 0.237636 +96.4 0.250482 +101.2 0.327553 +102 0.192678 +103 0.077071 +104 0.038536 +106 5.658317 +111.9 0.089917 +114.2 17.392421 +115.1 0.449583 +132.1 62.4149 +133.2 0.565189 +150.3 100 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -34.21901999996635 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +41.3 9.278351 +42.2 3.092784 +44.6 4.123711 +51 8.247423 +56.6 2.061856 +58.2 100 +70.9 5.154639 +72.7 6.185567 +75.3 5.154639 +77.4 18.556701 +79.9 14.43299 +94.2 9.278351 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -72.0014959999844 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +61.2 0.808625 +62.6 1.752022 +68.7 1.212938 +73 2.358491 +76.8 0.673854 +80.8 0.404313 +82.8 0.471698 +89.2 15.09434 +90 1.145553 +91 1.954178 +101.3 0.471698 +101.8 0.673854 +105.3 1.145553 +107 1.347709 +113.3 1.415094 +114.9 0.269542 +117 0.606469 +119 0.539084 +120.9 15.566038 +123.3 4.043127 +124.9 0.269542 +127.1 1.415094 +131.2 1.886792 +132.1 1.819407 +134.8 0.404313 +136.8 0.404313 +138.7 0.202156 +145.2 2.560647 +146.4 0.808625 +149.1 13.274933 +163.1 15.700809 +164.2 32.681941 +167.2 1.010782 +181.2 100 + +# SampleName = Tropine +# InChI = InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8- +# InChIKey = CYHOMWAPJJPNMW-RNLVFQAGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -122.64009999998393 +# MSLevel = MS2 +# IonizedPrecursorMass = 142 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000000010100000101001110000011001001100010100110001111001000010100010001101010011110110111000000000000000000000000000 +61 0.024508 +63.9 0.009803 +76.6 0.004085 +78.1 0.326771 +81.2 0.01062 +81.8 0.006535 +83 0.02124 +83.8 0.004902 +91.9 0.018789 +93 0.013888 +95.8 0.004902 +98.1 0.033494 +107.3 0.014705 +109.9 0.012254 +110.5 0.012254 +113 0.035945 +124.3 0.062903 +125.2 0.27367 +142.1 100 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -34.21901999996635 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +41 4.651163 +54.9 1.860465 +57 5.116279 +58.3 100 +70.6 2.790698 +72.9 8.837209 +76.1 16.27907 +77.3 1.860465 +78.1 8.837209 +80 23.72093 +83.6 3.255814 +86.6 1.395349 +104.9 3.72093 +111.8 2.790698 +122.1 10.697674 +140.2 9.302326 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -34.21901999996635 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +41.2 87.5 +43.1 100 +43.8 50 +78.8 87.5 +79.7 25 + +# SampleName = Galactosamine 1-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = YMJBYRVFGYXULK-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000101000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +42.8 2.754821 +44.2 20.385675 +56.2 4.407713 +57.3 4.958678 +60.1 3.856749 +60.9 1.101928 +68.1 4.132231 +69 12.947658 +70 7.988981 +71.1 2.203857 +72 100 +80.1 9.641873 +81 4.407713 +84 4.683196 +84.9 8.264463 +96.2 33.057851 +96.9 8.539945 +98.2 3.305785 +98.4 0.826446 +99.9 1.652893 + +# SampleName = Trigonelline +# InChI = InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 +# InChIKey = WWNNZCOKKKDOPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 945.0455360000092 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000000001000000000100000001000110000000000000100000000111000000000000010000001000101000101111111111000000000000000000000000000 +39.1 6.500542 +41.2 11.159263 +42.1 7.367281 +50.1 1.516793 +51.1 12.567714 +52.1 13.109426 +53.2 18.093174 +54.2 0.866739 +65.2 96.31636 +66.1 70.530878 +67 36.511376 +68.2 1.191766 +76 1.733478 +76.9 10.834236 +77.8 92.19935 +79.2 100 +80.2 25.568797 +91.3 1.950163 +91.9 89.490791 +93.1 41.495125 +94.2 36.403034 +96 4.983749 +105.2 0.433369 +110.3 3.575298 +137 0.433369 +138.4 0.866739 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.52918400003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +57.1 0.714286 +99 0.654762 +105 0.595238 +110.1 0.535714 +115.3 32.380952 +120.5 0.238095 +145.8 0.297619 +148.9 0.595238 +161.3 0.952381 +166.4 0.297619 +171.6 0.119048 +174.8 0.595238 +183.1 0.952381 +188.2 2.142857 +189.1 1.190476 +197.2 15.416667 +204.3 0.297619 +205.3 24.166667 +212.9 0.297619 +219.3 0.595238 +219.8 0.535714 +221.4 8.035714 +227.2 0.833333 +231.4 0.297619 +241.9 0.178571 +243 0.178571 +249.5 66.547619 +261.1 0.297619 +263.2 0.714286 +271.1 0.357143 +276.2 0.357143 +303.3 1.25 +329.2 0.357143 +331.3 0.178571 +346.5 3.27381 +363.5 100 + +# SampleName = Trimethylsulfonium +# InChI = InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 +# InChIKey = NRZWQKGABZFFKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 77 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000100000000000010000001000010100001000000000000000000100000000000000000000000000001000000110000000000100000000000000000000000000000000 +42.8 2.262443 +44.1 1.58371 +45.2 74.208145 +46 23.755656 +47 100 +61.1 17.19457 +62.1 37.330317 +71.2 0.678733 +73.8 0.452489 +76.1 1.357466 +76.9 3.167421 +78.3 1.131222 +83.1 0.904977 +255.2 0.678733 + +# SampleName = Tropinone +# InChI = InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+ +# InChIKey = QQXLDOJGLXJCSE-KNVOCYPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -106.99003599998491 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000000010100000001001110000001001001100010100110000111001000010000010001101010111010110111000000000000000000000000000 +31.8 0.183318 +39 0.779102 +41.3 5.087076 +42.1 6.553621 +43 1.649863 +44.1 6.828598 +53 1.970669 +55.2 6.736939 +56.2 47.15857 +57.2 100 +58.2 4.812099 +64.9 4.72044 +66.6 1.558203 +67 23.464711 +68 29.743355 +69.2 4.995417 +70 7.974335 +76.9 3.75802 +79 7.286893 +80.1 2.428964 +81.1 3.895509 +82.2 26.306141 +83 9.670027 +91.1 0.366636 +94.9 0.412466 +96.3 2.383135 +98.2 14.344638 +106.2 0.183318 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 +# InChIKey = BLJRIMJGRPQVNF-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.1876279999792 +# MSLevel = MS2 +# IonizedPrecursorMass = 317 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +74 0.006659 +74.3 0.001051 +101.8 0.001752 +113.2 0.002453 +120.9 0.002103 +129.9 0.019275 +143.2 0.001752 +160.6 0.001051 +164.8 0.001402 +171.3 0.001051 +173.3 0.001051 +175 0.007009 +182.9 0.035395 +187.3 0.002103 +187.9 0.030839 +197.4 0.007009 +201 0.008411 +208.8 0.002103 +212.8 0.002804 +221.4 0.001752 +227.4 0.002453 +231.6 0.002103 +235.1 0.002103 +241.1 0.029438 +243.3 0.011214 +244.3 0.160155 +252.9 0.001752 +257.3 0.035395 +259.1 0.001402 +261.2 1.232876 +273.4 0.003154 +282.6 0.001752 +285.4 0.011915 +299.5 0.025583 +300.7 0.012967 +317.5 100 +318.5 0.006308 +487.8 0.002804 +533.3 0.002103 + +# SampleName = TRIETHANOLAMINE +# InChI = InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 +# InChIKey = GSEJCLTVZPLZKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -112.46933999998987 +# MSLevel = MS2 +# IonizedPrecursorMass = 150 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100110000100010000100010000101100000100010001011011000001100000011100001011111010010000000000000000000000000000 +41 7.692308 +42.2 21.853147 +44.2 45.27972 +45.1 100 +55.2 9.440559 +56.1 5.244755 +58.3 1.748252 +68 16.433566 +70.2 50.174825 +73.8 2.622378 +78.8 0.34965 +79.9 0.874126 +88.2 2.447552 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.81210399996985 +# MSLevel = MS2 +# IonizedPrecursorMass = 245 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +80.8 1.66546 +85.2 0.289645 +92.1 45.401883 +96 0.506879 +97.1 0.362056 +105.3 1.013758 +113 100 +115.4 0.57929 +121.2 0.362056 +125.2 0.289645 +133.2 2.099928 +136.5 0.362056 +138.9 0.362056 +141.4 1.086169 +148.9 0.506879 +153 0.651702 +154.1 5.57567 +155.3 1.520637 +155.9 0.724113 +156.7 0.362056 +163.2 0.506879 +168.5 0.434468 +172.7 0.289645 +177.1 0.506879 +180.9 3.041274 +185.2 0.57929 +186.8 0.651702 +192.2 5.720492 +196.1 0.217234 +209.1 2.317161 +210 2.896452 +213.4 2.896452 +227.1 2.389573 +228.5 21.578566 +231.3 1.375815 +245.2 59.739319 +263.2 0.289645 + +# SampleName = 2-METHYLLACTIC ACID +# InChI = InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) +# InChIKey = BWLBGMIXKSTLSX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000000000000000000000000000100000000001001000010000000100000010010010100101100010000000000000000000000000000 +41.2 10.454545 +45 1.590909 +57.2 100 + +# SampleName = DECANOIC ACID +# InChI = InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) +# InChIKey = GHVNFZFCNZKVNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -139.05388000000585 +# MSLevel = MS2 +# IonizedPrecursorMass = 171 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +44.9 1.843658 +55.1 0.368732 +57.4 0.221239 +58.8 1.769912 +71.1 1.769912 +73 0.442478 +79 4.351032 +80.1 0.884956 +83.2 0.958702 +88.8 0.737463 +95.1 0.589971 +97.2 1.253687 +99.2 1.548673 +109.1 0.589971 +110.5 0.368732 +127.5 0.663717 +132.9 0.221239 +151.2 1.696165 +153.1 11.578171 +171.2 100 + +# SampleName = Glucuronate +# InChI = InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6u/m0/s1/f/h10H +# InChIKey = AEMOLEFTQBMNLQ-AQKNRBDQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.37665999999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010100101000111000000000000000000000000000 +42.9 2.783109 +45.1 4.126679 +55.2 4.126679 +57.1 11.900192 +59.3 100 +67.2 1.631478 +69 1.823417 +71 60.364683 +73.1 93.378119 +75 2.591171 +78.6 1.34357 +83 6.238004 +84.2 4.606526 +85.1 76.007678 +86.9 1.535509 +88.8 10.172745 +91.7 0.191939 +95.2 15.067179 +99.2 1.823417 +101.2 10.652591 +103 6.333973 +113.1 32.725528 +114.9 2.015355 +125 0.671785 +131.1 0.479846 +132.9 0.863724 +133.3 0.191939 +144.4 0.191939 +149.4 0.287908 + +# SampleName = TRIFLUOPERAZINE +# InChI = InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 +# InChIKey = ZEWQUBUPAILYHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -171.57942799997272 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000000000000000010000000000000001000111000110100001000010110001110001100110101110010011000011011000101101101001011010111101000000000000000000000000000 +42.3 0.056438 +43.8 0.056438 +56.3 0.264826 +57 0.351654 +58.3 0.434141 +66.9 0.03039 +68.2 0.112877 +70 100 +71.2 0.542676 +71.9 0.351654 +80 0.086828 +81.1 0.065121 +82.2 1.054962 +83.4 0.668577 +84.1 2.895719 +85 0.733698 +86.2 1.91022 +91.3 0.104194 +94.2 0.06078 +95.4 0.047755 +96 5.231397 +97 0.720674 +98.1 15.477121 +99.1 0.238777 +100.2 0.382044 +101 0.221412 +105 0.043414 +106 0.395068 +109.1 0.377703 +110.2 0.138925 +111.4 7.831901 +112.5 0.177998 +113.2 97.620908 +114.4 0.047755 +115.3 0.034731 +117.3 0.551359 +121 0.043414 +123.2 0.130242 +124.3 0.694625 +126.2 0.078145 +127.3 0.143266 +129.1 0.073804 +130.1 0.099852 +136 0.156291 +137.1 0.143266 +139.1 0.334288 +141.3 28.336372 +149.3 0.395068 +171 0.03039 +174 0.047755 +180.1 0.034731 +183.9 0.021707 +185.2 0.09117 +191 0.03039 +192.4 0.177998 +198.4 0.043414 +204.3 0.125901 +206.3 0.138925 +211.4 0.147608 +212.3 0.173656 +216.3 0.017366 +218.2 0.073804 +219.3 0.021707 +222.4 0.034731 +224.2 0.121559 +226.4 0.043414 +229.3 0.034731 +230.3 0.881306 +235.3 0.021707 +236.2 0.069463 +238.9 0.056438 +239.2 0.373361 +242.3 0.221412 +242.9 0.021707 +244.6 0.342971 +246.4 0.191022 +247.4 0.425458 +248.5 11.270296 +249.4 0.043414 +253.5 0.017366 +256 0.03039 +257.2 0.021707 +260.2 1.241643 +262.3 0.916037 +264.5 0.039073 +266.4 0.112877 +267.4 0.494921 +271.4 0.021707 +273.3 0.03039 +274.5 0.729357 +275.6 0.746722 +276.5 0.06078 +277.5 0.013024 +279.3 0.052097 +280.3 10.953373 +282.2 0.03039 +282.6 0.03039 +288.3 0.073804 +291.7 0.017366 +292.5 0.078145 +293.6 0.104194 +294.2 0.026048 +305 0.026048 +306.3 0.021707 +307.5 0.047755 +308.5 0.872623 +308.9 0.047755 +319.4 0.047755 +368.1 0.03039 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -166.78474799994092 +# MSLevel = MS2 +# IonizedPrecursorMass = 542 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +294.5 100 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -166.78474799994092 +# MSLevel = MS2 +# IonizedPrecursorMass = 542 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +362.3 100 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -166.78474799994092 +# MSLevel = MS2 +# IonizedPrecursorMass = 542 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +365.3 9.985836 +377.2 10.127479 +395.3 100 +542.4 42.917847 + +# SampleName = Glucuronate +# InChI = InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6u/m0/s1/f/h10H +# InChIKey = AEMOLEFTQBMNLQ-AQKNRBDQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.37665999999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010100101000111000000000000000000000000000 +44.7 0.158479 +57.4 0.845219 +59.1 33.544638 +69 0.898045 +70.9 17.274168 +72.4 1.584786 +73 70.417327 +74.9 1.003698 +83 1.901743 +83.5 0.686741 +85.1 45.800317 +86.8 0.42261 +87.4 0.105652 +89.1 33.280507 +95.2 11.304807 +99 2.746962 +100.9 38.932911 +103.2 38.298996 +111.2 0.105652 +113 100 +115 2.007396 +118.7 0.950872 +125.3 0.739567 +128.9 0.581088 +130.9 19.862652 +132.9 10.089805 +135.4 0.369783 +149 0.898045 +152.9 2.007396 +156.8 5.70523 +163.3 2.430005 +175.3 2.324353 +193.1 12.731115 + +# SampleName = 2-Carboxybenzaldehyde +# InChI = InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11) +# InChIKey = DYNFCHNNOHNJFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000100100001010001000100101001111000000000000000000000000000 +59.2 1.380846 +76.9 14.966592 +86.6 0.267261 +104.9 100 +114.7 0.13363 +116 0.222717 +116.6 0.13363 +121 1.291759 +149.3 8.195991 + +# SampleName = Tioconazole +# InChI = InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 +# InChIKey = QXHHHPZILQDDPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 11.306923999995888 +# MSLevel = MS2 +# IonizedPrecursorMass = 387 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000010000000001010101010101100000011000100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +151 0.980392 +167.9 2.427638 +204.9 0.186741 +206.9 0.280112 +226 0.280112 +256.1 0.560224 +261.4 0.186741 +284.5 1.027077 +303.4 0.420168 +311.4 0.280112 +327.3 0.326797 +387.3 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.822191999988604 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +59.1 0.015541 +73 1.221521 +74.7 0.012433 +88.8 0.012433 +98.9 0.282846 +116.6 7.897927 +117 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.822191999988604 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +41.1 1.564315 +58.6 0.020493 +65 0.047817 +65.9 0.539654 +73 2.206435 +76.1 0.040986 +90 1.823895 +91 0.088804 +98.8 0.034155 +114.8 0.088804 +116 0.116128 +116.6 5.423868 +117 100 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.1 0.336807 +78.8 0.043587 +86.7 0.01585 +93.3 0.019812 +96.9 10.70254 +114.7 0.011887 +138.7 0.281333 +141.2 0.051512 +142 0.043587 +143.3 0.059437 +158.6 0.007925 +161.1 0.725126 +169.1 0.824187 +183.5 0.071324 +199.2 2.690494 +212.6 0.027737 +215.4 0.055474 +221.1 0.01585 +222.8 0.174347 +227.1 0.023775 +241.6 0.126798 +259.1 100 + +# SampleName = CITRACONIC ACID +# InChI = InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H +# InChIKey = HNEGQIOMVPPMNR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +41.3 36.763412 +57.3 0.615655 +80.8 1.495163 +81.3 1.407212 +81.9 0.351803 +83.5 2.110818 +85.3 100 +97.7 0.263852 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -94.16935200002285 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +59.1 0.377145 +59.4 0.169715 +91.8 0.320573 +106 1.093721 +118 0.132001 +118.9 0.54686 +132.3 5.393174 +133.1 100 +134.8 0.056572 +145.9 0.282859 +152.6 0.094286 +177.9 0.056572 +181.8 0.282859 +207 0.282859 +208 0.396002 +222.1 0.471431 +224.3 8.410334 + +# SampleName = OCTANOIC ACID +# InChI = InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) +# InChIKey = WWZKQHOCKIZLMA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -107.75375200000781 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +58.8 0.930565 +143.3 100 + +# SampleName = CITRACONIC ACID +# InChI = InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H +# InChIKey = HNEGQIOMVPPMNR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +44.8 100 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -94.16935200002285 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +133.2 0.116212 +141.1 0.534573 +142.2 0.883207 +177.8 0.127833 +178.4 0.151075 +190.5 0.058106 +191.8 0.023242 +224.2 100 + +# SampleName = Pralidoxime +# InChI = InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1 +# InChIKey = JBKPUQTUERUYQE-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -78.21532809072096 +# MSLevel = MS2 +# IonizedPrecursorMass = 138 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000100000000000001000001010001100100000100000001100111001000000000100000010110100000000000010000100000101100001010110111000000000000000000000000000 +50.8 0.464499 +65.1 9.422694 +66 21.134705 +67.1 8.958195 +78.1 17.385534 +79.1 1.625747 +79.8 0.265428 +92.1 43.596549 +93.2 100 +94 0.364964 +95.8 1.658925 +103 1.161248 +105.1 0.530856 +106.1 0.199071 +108.4 0.829463 +110.1 5.773059 +118.4 0.597213 +119.1 25.680159 +120 0.497678 +121.3 0.199071 +137.4 0.165893 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.26727599998185 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +41.1 1.004544 +42 16.359723 +43.2 0.406601 +44.8 0.263095 +57.3 0.669696 +58.2 100 +70.2 4.066013 +72 16.38364 +73.2 0.095671 +77.3 2.989715 +83.9 0.597943 +91.3 38.985889 +101.4 0.143506 +103 56.374073 +114.1 0.095671 +115.8 0.406601 +117 0.119589 +117.9 1.769912 +118.5 0.621861 +119.1 0.143506 +128 0.119589 +132.9 0.406601 +134 0.263095 +144.2 0.143506 +147.2 24.109065 +160.2 0.143506 +164.3 3.659412 +190.3 0.765367 +206.2 0.741449 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.70518799999672 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +43.2 0.479917 +59 7.157016 +60.3 0.84507 +71.2 0.250391 +72.2 0.041732 +82.7 0.083464 +83.1 0.219092 +84.3 0.135629 +85 0.073031 +87.1 100 +89.2 1.199791 +92.7 0.17736 +96.4 0.083464 +98.1 20.229525 +100 2.785603 +100.8 1.147626 +107.7 0.062598 +108.6 0.041732 +109.9 0.114763 +110.5 0.031299 +119 2.962963 +125.9 2.816901 +137.9 0.031299 +142.2 0.38602 +152.9 0.052165 +155.2 0.093897 +159.5 0.031299 +167.8 0.479917 +170.3 13.907147 +210 0.125196 +220.5 0.031299 +226.3 0.156495 +226.5 0.031299 +231.1 0.031299 +247.6 0.250391 +248.2 1.345853 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.70518799999672 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +41.2 0.279974 +43.2 3.162055 +54.9 0.082345 +56.4 0.428195 +58.1 0.411726 +59.2 10.09552 +59.9 1.070487 +71 2.042161 +82.2 0.34585 +82.5 0.296443 +84.1 0.708169 +87.3 100 +89 0.806983 +91.4 0.098814 +91.9 0.098814 +92.9 0.362319 +95.8 0.115283 +98.1 29.79249 +100.1 3.07971 +100.5 0.527009 +107 0.197628 +108.2 0.461133 +110.3 0.296443 +119.3 0.411726 +126 1.070487 +150.5 0.065876 +155.3 0.197628 +168 0.592885 +170.2 1.564559 +210.1 0.148221 +247.9 0.263505 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 122 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +27.2 0.046888 +44.2 0.039073 +50.9 3.586918 +53.2 0.113312 +54.9 0.015629 +62.8 0.023444 +65.2 0.449342 +66.1 0.144571 +67 0.039073 +71.4 0.027351 +75 0.066424 +75.5 0.019537 +77 100 +77.8 0.375103 +79 31.67663 +83.1 0.011722 +85.2 0.035166 +89.2 0.027351 +91.1 0.054702 +95.2 6.044622 +97 0.023444 +99 0.019537 +101 0.042981 +102 0.847888 +102.9 20.423553 +104.1 0.269605 +105.1 8.779744 +106 0.019537 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.2930280000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 472 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +46.2 0.311342 +55.9 0.039535 +60.3 0.079071 +68 0.113664 +69 2.149741 +70 0.222387 +70.3 0.074129 +72 1.191006 +73.9 0.103781 +81.2 0.049419 +82.2 0.093897 +83.1 0.02471 +84.2 2.35236 +85.1 0.192735 +86.1 0.499135 +87.3 0.088955 +88.2 0.3064 +90 0.192735 +91.1 0.207561 +93 0.163084 +95.5 0.039535 +96.1 1.620954 +97.2 6.014332 +97.7 0.044477 +99 0.054361 +100.1 0.86978 +102.1 0.345935 +105.3 0.3064 +108.3 0.118606 +110.2 0.044477 +111.4 0.054361 +112.2 0.28169 +114.3 1.492464 +115.3 0.464542 +115.9 0.054361 +117.1 0.123548 +118.3 7.981221 +119.3 0.316284 +120.2 0.103781 +121.3 7.047195 +123.2 0.642451 +124.3 1.502347 +129 0.12849 +131.8 0.74129 +133.1 0.266864 +135.2 1.205831 +136 0.093897 +137.2 0.212503 +142.2 3.157895 +147.1 0.079071 +148.4 0.093897 +150.2 100 +159 0.069187 +160.3 9.132691 +161.3 1.284902 +162 0.286632 +164.3 42.910798 +166.3 0.049419 +174.1 0.084013 +174.5 0.103781 +175.5 0.059303 +176.1 0.108723 +177.4 0.084013 +178.3 0.504077 +179.3 0.118606 +186.3 0.143316 +187.1 0.029652 +188.2 0.400297 +188.7 0.123548 +190.3 0.034594 +192.5 0.3064 +196.7 0.039535 +199 0.034594 +199.3 0.054361 +201.5 0.148258 +202.3 0.672103 +204.1 0.12849 +206.3 0.123548 +214.2 0.133432 +216.2 0.103781 +220.7 0.113664 +222.4 0.074129 +228.2 0.059303 +230.4 0.1532 +231.4 0.039535 +232.3 0.751174 +233.4 0.103781 +234.4 0.049419 +250.2 0.044477 +250.7 0.064245 +264.3 0.247097 +273.5 0.014826 +274.7 0.138374 +292.4 1.087225 +309.6 0.578206 + +# SampleName = 4-Pyridoxate +# InChI = InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) +# InChIKey = HXACOUQIXZGNBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.43376799999578 +# MSLevel = MS2 +# IonizedPrecursorMass = 184 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000010100010110000000000100110000000101001100010000011110011010001011111101111111000000000000000000000000000 +41.1 0.30494 +45.2 0.772515 +51.1 0.345599 +53.2 1.077455 +55 0.528563 +55.4 0.345599 +56.3 0.121976 +57.1 0.447245 +58.1 0.182964 +58.4 0.121976 +62.9 1.443383 +65.2 39.987802 +65.9 0.691197 +67.2 5.387274 +68 0.772515 +68.9 1.057125 +71.7 0.040659 +73.1 0.386257 +75.2 1.158772 +76.6 0.731856 +77.1 7.318561 +77.8 1.382395 +79.2 5.366945 +80.1 4.187843 +81.2 1.321407 +82.1 6.281765 +83.1 0.345599 +84.1 1.910958 +89.9 0.243952 +90.8 0.589551 +92.3 35.190079 +93 3.008742 +94.1 2.15491 +95.1 1.565359 +96 6.403741 +96.8 0.467575 +102.2 2.581826 +102.9 0.487904 +104 4.960358 +105.2 3.212035 +105.9 0.589551 +107.1 0.650539 +107.9 1.423053 +109.2 5.610897 +110.1 12.888799 +111.1 0.142305 +112.3 0.345599 +120.3 18.133767 +121.3 1.5247 +122.2 6.220777 +130.2 2.500508 +133.1 0.142305 +136.1 1.727993 +137.3 0.365928 +138 7.013621 +146.9 0.182964 +148.3 100 +166.4 1.463712 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +39.2 0.049516 +45.2 0.104533 +77 0.291593 +77.8 0.09353 +91.5 0.121039 +95.1 0.077025 +101.1 0.37412 +103.3 0.033011 +114.2 0.027509 +117.2 0.649208 +119.4 0.038512 +124.8 0.132042 +126 0.418134 +127.2 10.634903 +128.2 2.481294 +128.9 0.297095 +130.1 0.121039 +130.5 0.016505 +141 0.46765 +142.3 0.198063 +145 0.90779 +146.1 0.110035 +152.1 1.116857 +153.3 1.590009 +154.2 34.672095 +155.2 1.892606 +166 0.09353 +170.2 0.137544 +177.6 0.066021 +179.2 9.077905 +180.2 2.228213 +181.2 100 +182 0.049516 + +# SampleName = O-Phosphoserine +# InChI = InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 +# InChIKey = BZQFBWGGLXLEPQ-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -16.199605999958067 +# MSLevel = MS2 +# IonizedPrecursorMass = 186 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000011000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +41.9 5.980529 +43.3 1.112656 +44.9 0.556328 +46.2 1.251739 +57.3 1.390821 +58.7 0.556328 +67.1 2.086231 +69.9 88.873435 +70.8 1.668985 +77.1 1.808067 +81.3 5.980529 +85 1.529903 +88.1 100 +89.8 0.417246 +91.2 5.702364 +93 10.987483 +95.2 2.920723 +98.4 0.973574 +104.9 2.781641 +107 5.563282 +109.1 3.616134 +123 2.364395 +133.2 1.947149 +149.9 2.225313 +171 0.69541 +186.4 0.69541 + +# SampleName = Nalidixate +# InChI = InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) +# InChIKey = MHWLWQUZZRMNGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010000000000000010000000001110000000100010000000111110001000000101000001111001100000001111100111110111011111111111111000000000000000000000000000 +68.8 0.015247 +71.2 0.068613 +72.9 0.015247 +85.8 0.083861 +89 0.076237 +97.5 0.076237 +98.8 0.190592 +100.6 0.053366 +101.3 0.045742 +103.2 0.091484 +105 0.045742 +106.9 0.030495 +109.1 0.053366 +110.3 0.053366 +111.3 0.091484 +113.2 0.129603 +114.5 0.053366 +116.8 0.083861 +119 0.06099 +120.9 0.068613 +126.8 0.106732 +127.8 0.274453 +131.9 0.388808 +138.9 0.099108 +141.4 0.030495 +142.7 0.06099 +143.4 0.045742 +144.1 1.174049 +156.5 0.053366 +159 0.076237 +159.8 0.137226 +169.3 0.068613 +175.5 0.434551 +187.1 2.058397 +205.1 0.160098 +215.3 100 +216.3 0.121979 +233.3 17.709842 + +# SampleName = Palmatine +# InChI = InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 +# InChIKey = QUCQEUCGKKTEBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.6106040907539 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000001000000000000100000001000110110001000001110000100110011100000000011011011111111011011111111111000000000000000000000000000 +84.7 0.006908 +118.1 0.036843 +135.9 0.018422 +155.6 0.020724 +181.9 0.009211 +217.5 0.006908 +218.2 0.016119 +234.9 0.029935 +279.8 0.004605 +294.1 0.009211 +308.4 0.184217 +320.3 0.048357 +321.5 0.013816 +322.5 0.066779 +334.3 0.011514 +336.4 0.29705 +337.4 1.508278 +352.5 100 + +# SampleName = Nalidixate +# InChI = InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) +# InChIKey = MHWLWQUZZRMNGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010000000000000010000000001110000000100010000000111110001000000101000001111001100000001111100111110111011111111111111000000000000000000000000000 +42.7 0.133761 +44 0.294275 +54.9 0.107009 +60.9 0.080257 +66.8 0.053505 +70.6 0.267523 +70.8 0.294275 +77.3 0.802568 +79.3 0.214018 +81.1 0.160514 +85.8 0.133761 +86.8 0.187266 +92 0.267523 +96.4 0.214018 +97.8 0.080257 +98.9 0.34778 +102.9 0.160514 +104.1 5.216693 +105.8 0.187266 +117.2 0.722311 +122.3 0.080257 +126.9 0.107009 +131 16.265383 +132.1 0.615302 +142.9 2.300696 +144.2 2.327448 +153.2 0.133761 +159.1 31.915463 +161.3 0.187266 +186.1 0.374532 +187.3 100 +196.9 0.133761 +205.1 3.049759 +215.1 8.373462 +233.1 0.508293 + +# SampleName = Phosphonoacetate +# InChI = InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) +# InChIKey = XUYJLQHKOGNDPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.264110000013034 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000000000010000000000001010100000100000000001101000111000101110000010100001110101000010000000000000000000000000000 +51.4 0.176991 +54.9 0.575221 +59.8 0.619469 +71 0.619469 +78.3 0.486726 +80.1 5.132743 +81 1.327434 +82.9 0.221239 +85.4 0.442478 +94.8 0.309735 +95.9 0.79646 +106.2 1.59292 +107.1 0.309735 +109.4 0.132743 +112.1 1.504425 +123.2 100 +124 25.221239 +141.1 2.212389 + +# SampleName = Nalidixate +# InChI = InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) +# InChIKey = MHWLWQUZZRMNGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.06824399998936 +# MSLevel = MS2 +# IonizedPrecursorMass = 233 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000010000001000010000000000000010000000001110000000100010000000111110001000000101000001111001100000001111100111110111011111111111111000000000000000000000000000 +55.9 1.066351 +64.9 0.947867 +70.9 1.066351 +77.3 11.374408 +78 4.028436 +78.4 0.7109 +89.7 0.592417 +90.9 0.592417 +92.2 2.369668 +99.2 0.947867 +103 0.7109 +104.1 100 +105.4 4.739336 +116.2 1.184834 +117.1 1.777251 +120.3 0.947867 +127.4 0.592417 +131 89.218009 +132 1.066351 +142.9 10.308057 +144.1 1.658768 +159.1 64.92891 +159.6 0.592417 +186.5 2.014218 +187.2 52.014218 + +# SampleName = Phosphonoacetate +# InChI = InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) +# InChIKey = XUYJLQHKOGNDPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.264110000013034 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000000000010000000000001010100000100000000001101000111000101110000010100001110101000010000000000000000000000000000 +44.1 1.186441 +53 7.118644 +59.2 0.677966 +78.1 38.135593 +79 10.677966 +80.1 100 +80.8 18.644068 +96.4 5.762712 +123.2 7.627119 +124.1 2.372881 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.1536239999864 +# MSLevel = MS2 +# IonizedPrecursorMass = 133 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +40.9 0.605653 +43.2 2.422611 +53 0.471063 +68.1 4.172275 +70 100 +72.9 1.009421 +102.9 0.336474 + +# SampleName = Phosphonoacetate +# InChI = InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) +# InChIKey = XUYJLQHKOGNDPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.264110000013034 +# MSLevel = MS2 +# IonizedPrecursorMass = 141 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000000000010000000000001010100000100000000001101000111000101110000010100001110101000010000000000000000000000000000 +60 1.112485 +65.3 0.247219 +71.1 1.483313 +78 22.867738 +79.1 3.955501 +80.1 100 +81.1 21.384425 +85.4 0.865266 +95 1.236094 +96.2 10.012361 +97.2 1.112485 +104.9 1.97775 +106.2 5.191595 +107.2 2.719407 +123.3 58.961681 +124.1 15.822002 + +# SampleName = Phosphocreatine +# InChI = InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) +# InChIKey = DRBBFCLWYRJSJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.083049999978584 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000010000000000000001000000011000000110001001110100101010100000100101010011101000111000101110100010100101111111110010000000000000000000000000000 +49.9 0.617111 +67.1 0.140252 +69.1 1.178121 +71.3 0.140252 +73.9 0.897616 +79.1 0.224404 +81 2.748948 +83.1 1.346424 +85 0.224404 +85.8 0.196353 +86.2 0.196353 +89 1.542777 +90 3.562412 +93.3 0.813464 +95.1 4.039271 +97 0.476858 +99 2.945302 +106.8 1.402525 +107 2.27209 +109.1 1.514727 +113 0.673212 +114 6.563815 +116.3 0.056101 +119 0.112202 +121.2 6.984572 +122.2 0.58906 +123.3 0.673212 +130.3 0.392707 +133.2 0.58906 +134 0.308555 +135 1.178121 +135.9 2.889201 +137.1 0.953717 +138.3 1.654979 +139.3 0.308555 +148.9 0.280505 +150.3 0.645161 +151.3 0.420757 +154 1.009818 +162.9 5.582048 +176 0.58906 +177.3 4.908836 +194.4 0.308555 +195.3 100 +212.3 1.907433 + +# SampleName = Phosphoarginine +# InChI = InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1 +# InChIKey = CCTIOCVIZPCTGO-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.28220999994574 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000011000000000000001000000011000101000001100110100101010100001100001110011101000110000101110100011100101111111010010000000000000000000000000000 +70 7.03125 +77 1.171875 +78.6 0.390625 +85.3 0.488281 +87.1 0.488281 +89.4 0.78125 +96.8 1.074219 +97.4 0.488281 +105 3.027344 +112.3 28.710938 +115.2 8.886719 +116.1 23.144531 +120.8 0.585938 +123.2 4.003906 +124.3 0.878906 +128.9 9.082031 +130.5 0.683594 +133.4 1.757812 +140 16.796875 +156.9 1.171875 +158 5.664062 +172.3 0.78125 +173.1 2.050781 +175 100 +179.4 0.585938 +192.4 48.535156 +195.3 0.585938 +196.4 0.683594 +202.4 2.148438 +209.4 1.367188 +219.2 4.882812 +220.2 2.148438 +237.4 3.125 +238 40.039062 +255.3 96.484375 + +# SampleName = Phosphoarginine +# InChI = InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1 +# InChIKey = CCTIOCVIZPCTGO-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.28220999994574 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000011000000000000001000000011000101000001100110100101010100001100001110011101000110000101110100011100101111111010010000000000000000000000000000 +60.1 1.230517 +70.2 100 +72.3 0.73831 +77.7 0.410172 +79.3 0.328138 +85.2 0.902379 +95.1 7.054963 +112.3 3.527482 +115.9 0.820345 +116.4 0.492207 +123.2 3.199344 +123.8 0.574241 +156.3 0.574241 + +# SampleName = Phosphoarginine +# InChI = InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1 +# InChIKey = CCTIOCVIZPCTGO-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -85.28220999994574 +# MSLevel = MS2 +# IonizedPrecursorMass = 255 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000011000000000000001000000011000101000001100110100101010100001100001110011101000110000101110100011100101111111010010000000000000000000000000000 +57.9 0.335196 +60.1 1.117318 +70 100 +71.7 1.005587 +76.4 1.005587 +84.5 1.005587 +85.4 1.452514 +87.3 0.446927 +89 0.335196 +92.8 0.223464 +95 5.139665 +96.9 2.681564 +98.4 1.22905 +104.9 1.340782 +112.1 26.592179 +113.3 1.564246 +115.1 6.256983 +116.1 53.072626 +118.8 0.558659 +123.2 19.776536 +130.4 4.804469 +132.9 0.782123 +134.6 0.335196 +139.9 10.949721 +141.1 0.893855 +158.3 20.111732 +173.2 1.452514 +175.2 31.620112 +182 1.22905 +192.4 20.111732 +220.2 0.670391 +238.2 6.592179 + +# SampleName = Paromomycin +# InChI = InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1 +# InChIKey = UOZODPSAJZTQNH-IRIMDDDUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -303.5771199999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 616 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +153.8 0.619343 +161 0.238209 +163.2 0.714626 +163.6 0.190567 +203.4 0.476417 +226.4 2.143878 +230.2 0.571701 +235.6 0.095283 +278.7 0.238209 +289.1 0.333492 +293.2 2.810862 +324.6 2.47737 +391 0.190567 +425.1 0.381134 +455.7 0.857551 +456.6 0.714626 +496.1 0.28585 +616.6 100 + +# SampleName = 2(1H)-Quinolinone +# InChI = InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +# InChIKey = LISFMEBWQUVKPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -60.03984399998785 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010010001000010010001000100011100000000010100011100001000001100011111000000000000000000000000000 +35.8 0.037572 +50.1 2.425482 +53.9 0.018786 +56.1 0.012524 +59.2 0.010437 +60.9 0.014611 +64.3 0.020873 +67.9 0.048009 +73.2 0.025048 +78 2.809552 +82.1 0.331886 +83.4 0.054271 +85 0.012524 +87.1 0.014611 +88.4 0.008349 +92.3 0.018786 +95.8 0.158637 +96.9 0.052183 +105.1 0.006262 +110.4 0.060533 +111.3 0.388244 +114 0.3131 +117.1 0.008349 +127.9 1.04158 +129.1 2.373299 +131.6 0.004175 +142.2 0.008349 +145.2 0.022961 +146.1 100 +164.3 0.025048 + +# SampleName = Procaine +# InChI = InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +# InChIKey = MFDFERRIHVXMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.75387999998247 +# MSLevel = MS2 +# IonizedPrecursorMass = 237 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001110000000010000100000001101101010100011001001001101001000101001111101111111111111000000000000000000000000000 +43.9 0.406021 +57.3 0.227768 +58.1 0.247574 +69 0.128738 +70.2 0.227768 +71.1 0.069321 +72.1 11.249752 +83.1 0.425827 +87.3 0.059418 +92.1 1.287384 +94.5 0.049515 +98 0.128738 +99.3 0.069321 +100.1 100 +100.9 0.039612 +111.1 0.049515 +114.1 0.079224 +115.1 0.584274 +117.2 0.079224 +118.3 0.465439 +120.1 81.34284 +123.2 0.108932 +144.2 1.079422 +149.2 0.049515 +159.9 0.108932 +163.1 0.118835 +164.3 34.442464 +167.4 0.029709 +174 0.158447 +178.5 0.019806 +191.1 0.019806 +220.4 0.049515 +237.4 0.326797 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -144.83208799998692 +# MSLevel = MS2 +# IonizedPrecursorMass = 282 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +40.9 4.040404 +42.1 0.2886 +43.1 65.440115 +43.9 0.21645 +53.1 6.132756 +54.1 1.587302 +55.3 1.875902 +56.3 0.721501 +59.2 0.649351 +64.1 2.813853 +65.1 9.88456 +66.2 16.161616 +67 11.904762 +68.2 4.329004 +69.1 2.308802 +70 2.308802 +71 23.376623 +72.8 0.505051 +76.1 4.040404 +77.2 6.493506 +78 29.437229 +79.1 12.481962 +80.2 30.519481 +81.2 7.792208 +82.2 2.308802 +83.3 1.082251 +85.2 0.649351 +86.3 0.865801 +88.7 0.505051 +90.2 7.142857 +91 100 +92.1 53.679654 +93.1 16.017316 +94.2 12.554113 +95.1 4.256854 +96.2 9.95671 +97 0.4329 +97.8 1.082251 +101.9 2.597403 +103.2 26.046176 +104.2 13.852814 +105.3 16.089466 +106 21.212121 +107 11.038961 +108.3 8.730159 +109.2 4.689755 +110.2 1.659452 +111.4 0.505051 +114.2 0.865801 +116.2 1.443001 +117.1 23.015873 +118.1 44.444444 +119.1 62.409812 +120.1 28.499278 +121.2 12.481962 +122.4 7.503608 +123.1 1.154401 +124 1.298701 +125.9 5.050505 +129 10.533911 +130 17.099567 +130.9 21.356421 +132 6.637807 +133.3 4.761905 +134 4.906205 +135.2 9.74026 +135.9 3.318903 +138.3 1.010101 +140.5 2.164502 +141.9 0.4329 +145 2.164502 +145.9 1.659452 +147 29.50938 +148.2 54.040404 +149.1 16.378066 +150.5 1.803752 +158.2 0.577201 +160.2 7.070707 +162.1 1.082251 +163.5 1.731602 +164.4 10.02886 +165.4 1.226551 +166.6 0.2886 +176.3 6.565657 +177.3 17.604618 +178.4 21.500722 +194.1 23.448773 +195.2 13.636364 +207.6 0.21645 +212.3 5.050505 + +# SampleName = Semicarbazide +# InChI = InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) +# InChIKey = DUIOPKIIICUYRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.53777999999909 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000101000000000000011000000011100001000000000110000000000100010000001010010101000010000000100100000100100001110010010000000000000000000000000000 +29.9 85.294118 +31.6 14.705882 +37.8 11.764706 +50 67.647059 +54.8 23.529412 +59 100 +76.2 26.470588 +95.9 14.705882 +255 23.529412 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 157 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +55.4 10 +58.5 7.5 +63.1 42.5 +68.9 26.25 +69.9 15 +76.6 22.5 +78.9 5 +79.8 7.5 +82.8 5 +89.9 3.75 +117 100 +129.9 66.25 + +# SampleName = 3-INDOLEBUTYRIC ACID +# InChI = InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) +# InChIKey = JTEDVYBZBROSJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +42.9 53.846154 +46.1 57.692308 +55.1 30.769231 +63.8 23.076923 +66.9 26.923077 +67.8 34.615385 +69 34.615385 +69.8 19.230769 +78.9 34.615385 +80.1 46.153846 +81 65.384615 +85.4 38.461538 +90.7 11.538462 +97.9 65.384615 +105.8 30.769231 +109.7 11.538462 +110.5 15.384615 +112.9 11.538462 +117 65.384615 +126.7 26.923077 +129.8 100 +142.7 11.538462 +153.2 11.538462 +168.2 26.923077 + +# SampleName = HydroxyButyric acid +# InChI = InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = WHBMMWSBFZVSSR-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100100000001001000011000000100000010000010110101100010000000000000000000000000000 +41.3 1.512247 +42.9 0.383387 +57.2 1.640043 +59.2 100 +103 14.185304 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.1 1.37206 +59.7 0.053457 +70.7 0.409836 +79 100 +80 0.908767 +97 43.781183 +138.7 0.106914 + +# SampleName = Glucuronate +# InChI = InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6u/m0/s1/f/h10H +# InChIKey = AEMOLEFTQBMNLQ-AQKNRBDQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -35.37665999999717 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010100101000111000000000000000000000000000 +59.1 0.660625 +70.9 0.330313 +72.8 2.286779 +76.9 0.135513 +85.1 0.228678 +89.2 3.455577 +101.1 1.532989 +103.2 4.895401 +113.1 5.073262 +119.4 0.533582 +129 0.127043 +130.8 7.351571 +132.8 0.75379 +144.8 0.025409 +149.1 1.211146 +153.2 0.321843 +157 1.278902 +162.8 0.880833 +175.2 2.498518 +193.3 100 + +# SampleName = HydroxyButyric acid +# InChI = InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = WHBMMWSBFZVSSR-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100100000001001000011000000100000010000010110101100010000000000000000000000000000 +41.3 100 +57 5.376344 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.822191999988604 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +26.2 3.184713 +40.4 12.738854 +41 100 +50.4 18.789809 +63 0.955414 +63.9 6.369427 +65.8 12.420382 +73.9 1.910828 +88.3 2.866242 +90.2 12.738854 +114.9 3.821656 +117.1 62.420382 + +# SampleName = Synephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = YRCWQPVGYLYSOX-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +42.1 1.666667 +43 0.416667 +43.9 0.416667 +45.2 11.145833 +57.2 1.875 +62.8 0.416667 +67.3 0.729167 +68.9 2.604167 +73.9 0.520833 +77.1 2.8125 +78.8 1.041667 +79.3 0.416667 +80.2 0.520833 +80.9 5.104167 +82.1 2.604167 +83.1 1.041667 +86.4 6.041667 +87.1 1.354167 +89 5.104167 +90.9 100 +93.1 4.791667 +94.3 2.083333 +94.9 1.5625 +95.3 0.520833 +102.8 5.3125 +104.9 2.708333 +106.1 2.708333 +106.9 42.708333 +108.2 8.333333 +109.3 23.645833 +110.1 0.833333 +110.5 0.416667 +117 8.541667 +118.1 6.979167 +119.3 20.104167 +120.4 4.166667 +121.2 11.041667 +122.1 0.520833 +123.1 3.958333 +130 0.520833 +131 1.145833 +131.9 2.291667 +133.1 2.083333 +134 9.0625 +135 72.604167 +136 5.3125 +142.8 1.145833 +145.5 0.208333 +150 30.3125 +151.3 4.895833 +159 1.979167 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -49.47516000000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 80 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +53.2 30 +77.8 12.5 +80.2 100 +185.9 3.75 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -78.91321200000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +141.4 0.179589 +141.8 0.515343 +150.2 0.062466 +162.3 0.062466 +224.2 100 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -166.78474799994092 +# MSLevel = MS2 +# IonizedPrecursorMass = 542 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +125.2 1.512287 +143.3 1.323251 +150.9 1.134216 +240.2 1.134216 +241.3 0.567108 +254.5 0.378072 +257.2 0.94518 +283.4 1.323251 +288.7 0.567108 +290.6 0.378072 +294.2 0.756144 +295.1 4.914934 +301 0.378072 +305.4 1.134216 +306.4 1.890359 +307.4 5.860113 +309.1 11.531191 +319.4 4.914934 +320.4 1.701323 +321.3 13.988658 +323.3 3.402647 +324.2 0.756144 +333.1 4.725898 +333.9 3.213611 +335.2 4.725898 +335.4 7.561437 +336.5 9.26276 +337.6 13.232514 +346.9 3.969754 +348.8 12.098299 +349.4 33.459357 +351.3 3.969754 +351.7 3.402647 +359.3 1.890359 +362.5 3.402647 +365.6 71.266541 +366.3 7.372401 +367.3 4.914934 +377.3 50.47259 +380.5 2.268431 +395.5 100 +412.3 2.835539 +542.7 2.646503 + +# SampleName = TRIFLUOPERAZINE +# InChI = InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 +# InChIKey = ZEWQUBUPAILYHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -171.57942799997272 +# MSLevel = MS2 +# IonizedPrecursorMass = 408 +# NumPeaks = 134 +# MolecularFingerPrint = 000000000000000000000000000000000001000001000000000000000010000000000000001000111000110100001000010110001110001100110101110010011000011011000101101101001011010111101000000000000000000000000000 +55.7 0.032952 +56.9 0.071719 +58.4 0.093041 +69 0.01163 +70 21.318085 +71 0.166699 +71.9 0.158946 +79 0.015507 +82 0.205466 +83.3 0.137624 +84.1 1.021516 +85 0.174452 +86.1 1.137817 +91 0.019384 +94.2 0.03489 +95 0.075596 +96.2 3.692576 +97.3 0.253925 +98.1 6.861795 +99.1 0.267494 +100 0.24811 +101.4 0.242295 +102.4 0.005815 +105.8 0.160884 +106.9 0.019384 +108.1 0.050397 +109.3 0.310138 +110.1 0.108548 +111.3 8.693545 +112.2 0.060089 +113.2 100 +115.1 0.021322 +117 0.240357 +120.4 0.009692 +120.9 0.03489 +122.3 0.036829 +123.1 0.065904 +124.2 0.711378 +124.9 0.019384 +126.1 0.060089 +127 0.172514 +129.1 0.052336 +130 0.025199 +135 0.087226 +136 0.089165 +137.3 0.325645 +138.4 0.087226 +139.4 1.682497 +141.2 70.1415 +141.9 0.031014 +149.1 0.445823 +158.1 0.009692 +163.5 0.01163 +170.1 0.013569 +174.1 0.025199 +181.1 0.013569 +185.2 0.112425 +192.2 0.050397 +193.9 0.007753 +198.3 0.01163 +198.9 0.009692 +205.3 0.017445 +209.5 0.003877 +211.3 0.031014 +212.2 0.071719 +218.6 0.02326 +220.5 0.009692 +224.2 0.03489 +226.2 0.116302 +230.3 0.284939 +231.1 0.03489 +233.6 0.005815 +235.1 0.01163 +236.3 0.031014 +238.4 0.019384 +239.3 0.286877 +242.2 0.069781 +244.5 0.314014 +246.2 0.036829 +247.6 0.036829 +248.5 1.756154 +249 0.058151 +250.2 0.052336 +252.3 0.01163 +254.1 0.032952 +255.2 0.01163 +257.2 0.01163 +260.2 0.215158 +262.2 1.257996 +264.1 0.085288 +264.6 0.031014 +266.2 0.031014 +267.3 0.203528 +268.3 0.031014 +269.1 0.007753 +270.2 0.048459 +271.6 0.017445 +272.3 0.01163 +273.1 0.013569 +274.5 0.174452 +275.6 0.60283 +276.4 0.040706 +277.2 0.025199 +278.2 0.015507 +279.7 0.044582 +280.3 10.058151 +282.3 0.038767 +283.3 0.029075 +288.4 0.104671 +289.4 0.007753 +290.3 0.11824 +291.2 0.029075 +294.2 0.038767 +300.3 0.005815 +302 0.005815 +303.8 0.013569 +304.6 0.009692 +305.2 0.056212 +308.4 2.384183 +311.5 0.027137 +316.5 0.015507 +319.6 0.112425 +320.2 0.044582 +325.3 0.027137 +331.7 0.015507 +333.5 0.032952 +347.5 0.007753 +348.6 0.219035 +351.3 0.013569 +353.8 0.015507 +355.5 0.005815 +368.3 0.372165 +373 0.050397 +408.8 3.215739 + +# SampleName = Puromycin +# InChI = InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 +# InChIKey = RXWNCPJZOCPEPQ-NVWDDTSBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -230.2930280000055 +# MSLevel = MS2 +# IonizedPrecursorMass = 472 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001011011110111110011111011110010011000111110001011110011100011101011111111110111111011111111111000000000000000000000000000 +97.3 0.014701 +117.8 0.0084 +122.8 0.0063 +131.9 0.012601 +150.4 1.568767 +160.1 0.22681 +164.3 8.698574 +192.4 0.065103 +196.6 0.0105 +202 0.021001 +230 0.0063 +232.4 0.029401 +232.7 0.0084 +264.2 0.065103 +281.3 0.182708 +291.5 0.336014 +292.4 0.291913 +295.4 0.021001 +305.7 0.0105 +309.5 57.187559 +437 0.018901 +454.6 0.858937 +471.9 0.46622 +472.6 100 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -178.59180399995012 +# MSLevel = MS2 +# IonizedPrecursorMass = 455 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +72.8 0.335008 +95.2 0.446678 +105.1 0.335008 +112.3 100 +116.9 1.395868 +134 2.791736 +175.2 5.304299 +176.2 0.446678 +244.2 0.279174 +245.1 0.558347 +264.1 0.335008 + +# SampleName = DECANOIC ACID +# InChI = InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) +# InChIKey = GHVNFZFCNZKVNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -139.05388000000585 +# MSLevel = MS2 +# IonizedPrecursorMass = 171 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +41.2 19.354839 +45 41.935484 +54.3 12.903226 +57.5 19.354839 +78.9 100 + +# SampleName = Procaine +# InChI = InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 +# InChIKey = MFDFERRIHVXMIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.75387999998247 +# MSLevel = MS2 +# IonizedPrecursorMass = 237 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001110000000010000100000001101101010100011001001001101001000101001111101111111111111000000000000000000000000000 +44 12.948207 +58.2 0.478088 +65.2 11.075697 +70 1.87251 +71 0.239044 +72.1 39.521912 +80.1 0.199203 +82.9 0.318725 +84.9 0.119522 +91.2 0.318725 +91.9 73.426295 +100.1 18.964143 +110.3 1.553785 +115.3 0.677291 +116.8 0.318725 +118.1 0.318725 +120.2 100 +128 0.239044 +129.8 0.079681 +131.9 0.199203 +143.3 0.278884 +144.3 0.318725 +164.1 1.912351 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -166.78474799994092 +# MSLevel = MS2 +# IonizedPrecursorMass = 542 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +140.9 0.181818 +337 0.181818 +373.3 0.227273 +389.4 0.181818 +395.2 10.227273 +410.6 0.363636 +438.2 0.272727 +453 0.363636 +482.5 0.318182 +542.5 100 + +# SampleName = 5-Hydroxylysine +# InChI = InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1 +# InChIKey = YSMODUONRAFBET-AKGZTFGVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +38.8 0.033743 +46.3 0.09448 +55.4 0.769335 +56.3 1.025779 +58.3 0.074234 +59.6 0.168714 +67 0.155217 +68.2 0.020246 +70.1 0.398164 +72 0.114725 +73.9 5.790255 +81.3 0.067485 +82.2 36.2802 +83.3 0.310433 +84.1 5.263868 +85.3 0.04724 +86.3 0.155217 +89.7 0.060737 +90 0.040491 +98.2 0.060737 +99 1.639897 +100 17.424754 +100.9 0.391416 +101.9 0.121474 +110.2 0.41841 +111.3 0.04724 +113.1 0.053988 +114.1 0.580375 +116.2 0.148468 +118 100 +119.9 0.033743 +127 0.654609 +128.1 41.267378 +128.9 0.074234 +130 0.074234 +130.5 0.033743 +132 0.182211 +145.1 3.313538 +146.2 3.846673 +163.4 1.957079 + +# SampleName = Phosphocreatine +# InChI = InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) +# InChIKey = DRBBFCLWYRJSJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.083049999978584 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000010000000000000001000000011000000110001001110100101010100000100101010011101000111000101110100010100101111111110010000000000000000000000000000 +49.8 0.375038 +68 0.930093 +71.7 0.075008 +74.1 0.60006 +80.8 0.405041 +82.8 0.060006 +85.9 0.150015 +90.3 0.105011 +95.1 1.09511 +99 2.175218 +106 0.375038 +106.8 0.585059 +108.1 0.105011 +113.3 0.570057 +113.9 4.170417 +116.2 0.165017 +118.9 0.060006 +121.3 1.350135 +122.3 0.390039 +123.1 0.105011 +124.5 0.060006 +129.9 0.060006 +134.9 0.435044 +136.2 0.120012 +136.8 0.150015 +138.2 0.180018 +139.2 0.225023 +148 0.315032 +149.1 0.135014 +150.1 1.125113 +151.9 0.315032 +153.3 0.19502 +154.1 1.440144 +163.1 2.130213 +176.1 1.740174 +177.1 17.836784 +180.3 0.165017 +194.2 0.465047 +195.3 100 +212.2 15.676568 + +# SampleName = Phosphorylcholine +# InChI = InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 +# InChIKey = YHHSONZFOIEMCP-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.59701009071318 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000011000000000000100001100000000000000000001000010000000000110001101010000101000100101100110100010101000111000001111000011110001011111110010000000000000000000000000000 +45 2.244331 +57.2 0.161962 +58 0.393336 +59 0.694123 +60.1 7.056918 +69.7 0.161962 +70.9 14.044424 +72.9 0.80981 +80 0.370199 +81.1 0.670986 +82.8 0.300787 +84.1 0.786673 +86.2 100 +91 0.231374 +92.9 0.485886 +95.3 0.323924 +97.3 0.277649 +98.9 35.37714 +101.9 2.961592 +104.1 5.876909 +105 0.393336 +106.8 0.323924 +111.1 0.323924 +117.3 0.370199 +121.3 0.323924 +123.3 1.064322 +124.2 1.434521 +125 88.17677 +131.3 0.185099 +133 0.185099 +139.2 0.069412 +143.2 0.231374 +148.9 0.462749 +151.2 0.439611 +166.4 3.146691 +167.2 0.717261 +184.2 4.072189 + +# SampleName = Phosphorylcholine +# InChI = InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 +# InChIKey = YHHSONZFOIEMCP-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -80.59701009071318 +# MSLevel = MS2 +# IonizedPrecursorMass = 185 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000011000000000000100001100000000000000000001000010000000000110001101010000101000100101100110100010101000111000001111000011110001011111110010000000000000000000000000000 +42.8 0.342759 +45 13.324764 +55.6 0.299914 +56.4 2.227935 +58.2 4.28449 +59.2 2.570694 +60 12.510711 +70.2 1.456727 +71.1 60.539846 +72.7 0.385604 +74 0.128535 +76.9 0.685518 +78.4 0.299914 +79.9 1.371037 +80.9 6.683805 +82.8 0.428449 +84.1 1.713796 +86.3 63.367609 +90.7 0.257069 +93.2 0.299914 +95.3 0.214225 +96.9 0.342759 +99 100 +102.2 1.371037 +104.1 5.612682 +105.2 0.385604 +106 0.214225 +124 0.471294 +125 27.506427 +132.8 0.08569 +142.8 0.17138 +166.4 0.599829 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.70518799999672 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +41.2 1.327434 +42.3 0.321802 +43.2 7.843926 +53.8 0.603379 +55.6 0.442478 +56.2 1.689461 +57.9 1.930813 +59.2 15.929204 +59.9 1.729686 +71.2 5.872888 +82 1.488335 +82.9 0.281577 +84.2 0.884956 +87.3 100 +92.1 0.362027 +98.1 25.623492 +100.3 3.982301 +101.2 0.442478 +106.8 0.925181 +107.9 1.287208 +110 0.442478 +150.1 0.080451 +167.9 0.683829 +248 0.201126 + +# SampleName = Myosmine +# InChI = InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 +# InChIKey = DPNGWXJMIILTBS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -91.67431999998144 +# MSLevel = MS2 +# IonizedPrecursorMass = 147 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010010000000000001010100000000001100000111100000011000000011000101001001001011010011101000000000000000000000000000 +41.6 0.061143 +44 0.36686 +55.4 0.122287 +67.9 0.703149 +69.3 0.275145 +71.9 0.18343 +77 2.415164 +77.9 4.494039 +79.9 2.078875 +84.2 0.244574 +88.1 0.336289 +90.9 3.424029 +91.8 2.629165 +93.1 1.008866 +94.3 0.244574 +95.4 0.336289 +96.2 0.305717 +103.2 3.760318 +104.1 26.536227 +105.2 42.892082 +106.3 2.445735 +106.8 0.703149 +117.3 3.240599 +118.1 10.883522 +118.9 1.345154 +120.3 14.735555 +128 0.947722 +130 16.325283 +131.3 0.978294 +131.9 4.769184 +144.6 0.917151 +145.3 19.413024 +146.5 1.039437 +147.3 100 + +# SampleName = Phosphocreatine +# InChI = InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) +# InChIKey = DRBBFCLWYRJSJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -43.083049999978584 +# MSLevel = MS2 +# IonizedPrecursorMass = 212 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000010000000000000001000000011000000110001001110100101010100000100101010011101000111000101110100010100101111111110010000000000000000000000000000 +39 4.946996 +41.3 3.533569 +43.2 4.240283 +43.8 9.540636 +45.2 5.300353 +55.2 6.713781 +57.3 5.300353 +62.8 1.766784 +66.1 1.766784 +67 16.607774 +68.9 37.45583 +70.8 2.826855 +73.6 2.120141 +77.2 12.720848 +78.8 11.30742 +81 51.236749 +82.3 3.533569 +83.2 35.689046 +85.8 2.473498 +86.2 1.413428 +87.9 1.766784 +90.1 3.533569 +91 8.127208 +92.1 2.473498 +93 14.487633 +93.9 2.826855 +95.2 10.600707 +103.2 1.413428 +104.9 6.713781 +106.8 4.59364 +108 22.968198 +108.9 25.441696 +110 70.671378 +114.2 5.65371 +122.2 8.480565 +123.2 14.487633 +124 9.540636 +133.8 2.473498 +135.1 16.254417 +136.3 8.127208 +137.2 4.946996 +138.3 100 +151.2 3.886926 +163.3 18.021201 +179.2 1.766784 +180.3 14.840989 +195.1 24.028269 + +# SampleName = ALPHA-PICOLINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9) +# InChIKey = IBBMAWULFFBRKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -55.288812000000576 +# MSLevel = MS2 +# IonizedPrecursorMass = 123 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001100000000000010010010000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +51.1 0.44556 +68 0.056579 +74 0.021217 +78.1 100 +80.2 0.452633 +96 16.761555 +97.7 0.017681 +105.5 0.254606 +106.1 2.680434 +123.3 0.190954 +124 0.44556 + +# SampleName = 2-Carboxybenzaldehyde +# InChI = InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11) +# InChIKey = DYNFCHNNOHNJFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -24.418051999987256 +# MSLevel = MS2 +# IonizedPrecursorMass = 149 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000100100001010001000100101001111000000000000000000000000000 +34.8 0.055648 +58.9 1.057318 +77.2 0.834725 +88.9 0.074198 +94.7 0.166945 +104.9 34.798739 +110.8 0.055648 +115 0.166945 +120.9 0.593582 +122.8 0.129846 +134.3 0.037099 +148.9 100 + +# SampleName = OCTANOIC ACID +# InChI = InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) +# InChIKey = WWZKQHOCKIZLMA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -107.75375200000781 +# MSLevel = MS2 +# IonizedPrecursorMass = 143 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +83 18.181818 +124.9 36.363636 +143.3 100 + +# SampleName = Trimethylsulfonium +# InChI = InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 +# InChIKey = NRZWQKGABZFFKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 77 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000100000000000010000001000010100001000000000000000000100000000000000000000000000001000000110000000000100000000000000000000000000000000 +40.9 0.072157 +43 0.125072 +46 0.918799 +47 1.428709 +60.1 1.606696 +61.1 6.854916 +62.1 87.521647 +67.4 0.072157 +75.6 0.028863 +77 100 +84.9 0.009621 +99 0.019242 +282.6 0.009621 + +# SampleName = Isopentenyladenine +# InChI = InChI=1S/C10H15N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8,10H,4H2,1-2H3,(H,12,13)(H,11,14,15) +# InChIKey = DIMSEFDETYWFFK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.02148000000147 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000010000000000000000000000011111110010000000000001011110001000000100010011110000000010100011000100000111101011010110101000000000000000000000000000 +68.801 6.712454 +98.736 1.174908 +135.847 100 +147.84 39.826007 +203.948 84.954212 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +54.523 1.041158 +56.854 3.018247 +64.761 1.207985 +66.727 6.376732 +81.872 1.209905 +91.831 5.103581 +93.876 6.25463 +104.56 1.436411 +108.743 3.115654 +118.8 68.212375 +119.303 1.399369 +120.845 1.808204 +127.595 2.474962 +134.341 2.450268 +135.127 5.165318 +135.87 100 +147.267 1.161065 +147.904 8.570449 +158.17 1.088078 +170.371 1.57086 +173.035 1.74098 +184.936 3.003155 +187.508 1.391137 + +# SampleName = Isopentenyladenine +# InChI = InChI=1/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)/f/h11-12H +# InChIKey = HYVABZIGRDEKCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -124.37141600000245 +# MSLevel = MS2 +# IonizedPrecursorMass = 204 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010001000000000010000000011110110110000000100001011110001000000100010001110010000010101011000101000111101011010111101000000000000000000000000000 +68.811 32.885779 +93.828 1.140885 +118.837 6.807867 +135.862 100 +147.878 19.591528 +203.649 1.041415 + +# SampleName = N-(3-Indolylacetyl)-L-leucine +# InChI = InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1 +# InChIKey = HCZNPUHZYPPINM-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -154.66850000001386 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100101010111011010011000010100101010111100111111111111000000000000000000000000000 +85.804 35.960265 +88.1 0.951325 +129.319 2.278808 +129.861 71.456954 +131.336 4.125828 +131.882 72.913907 +197.701 1.10298 +206.888 3.27053 +227.572 1.337748 +242.409 4.235099 +243.026 100 +243.698 2.42053 +247.719 1.018212 +270.511 2.185099 +271.204 7.317881 +288.948 47.417219 +289.577 5.205298 + +# SampleName = N-6-(delta-2-Isopentenyl)adenosinehemihydrate +# InChI = InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = USVMJSALORZVDV-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -166.630151999982 +# MSLevel = MS2 +# IonizedPrecursorMass = 336 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111010111111011111111111000000000000000000000000000 +68.875 4.209479 +72.656 1.019356 +84.885 0.974313 +135.911 100 +147.89 33.049928 +203.965 10.499276 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.54477200001338 +# MSLevel = MS2 +# IonizedPrecursorMass = 352 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +201.921 1.108826 +219.977 27.163668 +351.939 100 +352.467 8.057412 + +# SampleName = dihydrozeatin-9-b-D-glucoside +# InChI = InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16-/m1/s1 +# InChIKey = DRPMMLWYLAPTPK-UFZVAZPKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -187.75951999998597 +# MSLevel = MS2 +# IonizedPrecursorMass = 384 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010011000001001010110110100011110011110110011000111100111101110011101011101011110111111101111011111111111000000000000000000000000000 +68.781 3.24875 +84.785 1.923125 +86.729 1.149375 +135.887 48.04375 +137.132 3.291875 +147.821 10.525 +165.935 2.955625 +203.857 3.60625 +222.013 100 + +# SampleName = trans-Zeatin-7-glucoside +# InChI = InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = HTDHRCLVWUEXIS-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -172.10945599998695 +# MSLevel = MS2 +# IonizedPrecursorMass = 382 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111110101111011111111111000000000000000000000000000 +219.466 2.369471 +220.148 4.96791 +381.34 9.786644 +382.025 100 +382.627 7.188205 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +66.798 2.242676 +118.888 5.245009 +127.632 1.087763 +135.857 100 +147.789 14.998704 +158.931 2.758621 +184.894 8.125486 +201.883 3.325123 +220.205 2.377495 + +# SampleName = N-6-(delta-2-Isopentenyl)adenosinehemihydrate +# InChI = InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = USVMJSALORZVDV-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -166.630151999982 +# MSLevel = MS2 +# IonizedPrecursorMass = 336 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111010111111011111111111000000000000000000000000000 +135.885 1.046175 +147.79 2.235408 +203.966 37.717122 +336.045 100 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +56.764 1.028414 +66.801 1.980369 +114.945 1.027036 +118.791 3.278801 +127.803 1.130704 +135.853 100 +147.862 3.58705 +158.092 1.033236 +158.842 3.304632 +174.832 1.629241 +184.841 11.03668 +201.837 2.713966 +220.072 1.171001 + +# SampleName = Indole-3-acetyl-L-aspartic acid +# InChI = InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) +# InChIKey = VAFNMNRKDDAKRM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -97.54754800002274 +# MSLevel = MS2 +# IonizedPrecursorMass = 291 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001110011100010011000011100001010111011010011000110110101010101100111111011111000000000000000000000000000 +87.89 2.616203 +115.731 1.098283 +129.244 4.234515 +129.802 100 +130.401 2.531874 +131.104 1.597229 +133.715 47.123783 +134.26 2.049995 +175.853 1.42054 +198.601 1.320149 +199.383 2.1283 +200.349 1.002209 +207.867 1.70264 +208.953 5.231402 +209.493 1.042064 +226.906 3.172372 +244.342 1.220761 +245.114 6.115852 +249.193 2.11023 +250.019 2.695512 +272.672 8.018271 +273.532 1.739785 +290.836 33.801827 +291.516 5.603855 + +# SampleName = trans-Zeatin-O-glucoside +# InChI = InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = UUPDCCPAOMDMPT-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -172.10945599998695 +# MSLevel = MS2 +# IonizedPrecursorMass = 382 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000000010000001001110110110000011100001011110001000100100110001111001101011101011110111110101111011111111111000000000000000000000000000 +135.912 7.194612 +201.884 7.515095 +202.507 1.179749 +219.25 1.231305 +219.936 22.828611 +220.508 1.807246 +381.425 38.39294 +382.109 100 +382.658 9.437993 + +# SampleName = N-(3-Indolylacetyl)-L-isoleucine +# InChI = InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21) +# InChIKey = WPTUQMUCTTVOFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -154.66850000001386 +# MSLevel = MS2 +# IonizedPrecursorMass = 289 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001001000010000001110011000010011000011101101010111011000011000010100101010111100111111111111000000000000000000000000000 +85.797 22.7713 +129.313 2.06009 +129.851 32.892377 +131.435 5.529148 +132.024 24.659193 +206.852 3.504933 +227.913 0.999103 +242.495 5.865471 +243.03 100 +243.694 1.274439 +248.118 2.232287 +270.962 6.529148 +288.939 29.865471 +289.56 9.70852 + +# SampleName = trans-Zeatin-9-glucoside +# InChI = InChI=1/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1/f/h17H +# InChIKey = VYRAJOITMBSQSE-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -172.10945599998695 +# MSLevel = MS2 +# IonizedPrecursorMass = 382 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111110101111011111111111000000000000000000000000000 +219.991 4.919529 +381.397 2.225711 +382.01 100 + +# SampleName = N6-Isopentenyladenine-7-glucoside +# InChI = InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = ORUWKZNXHJIZKV-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.1948360000124 +# MSLevel = MS2 +# IonizedPrecursorMass = 366 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111110111111011111111111000000000000000000000000000 +203.991 9.905398 +365.465 4.296049 +366.005 100 + +# SampleName = trans-Zeatin riboside-O-glucoside +# InChI = InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1 +# InChIKey = MVMBTNNVZQRZQT-HWVHKTANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -214.36819200005175 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001111011101011101011110111110101111011111111111000000000000000000000000000 +382.499 16.011617 +514.124 30.019361 +514.698 100 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +135.865 34.119433 +147.865 11.614372 +155.751 2.002024 +169.861 2.087045 +184.917 4.078441 +201.905 29.777328 +219.969 100 + +# SampleName = Dihydrozeatin riboside +# InChI = InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 +# InChIKey = DBVVQDGIJAUEAZ-YXYADJKSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.1948360000124 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010011000001001010110110100011110011110110011000111100111101110011101011101011110111011101111011111111111000000000000000000000000000 +68.816 8.446782 +84.706 1.399134 +135.902 88.242574 +137.151 3.77599 +147.856 23.248762 +165.929 2.642327 +203.927 7.784653 +221.491 1.368193 +222.031 100 + +# SampleName = Dihydrozeatin +# InChI = InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15) +# InChIKey = XXFACTAYGKKOQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.93610000000444 +# MSLevel = MS2 +# IonizedPrecursorMass = 222 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000011000000001010110110000001100001010110011000101100110101110001001010101011100101001101101011110111111000000000000000000000000000 +68.747 20.94881 +93.958 0.960548 +118.783 3.043691 +135.299 3.14118 +135.883 100 +136.449 1.395174 +147.828 38.571894 +203.443 1.165634 +204.103 3.488751 +221.394 1.539615 +221.984 24.359309 +222.57 1.258233 + +# SampleName = N6-Isopentenyladenine-9-glucoside +# InChI = InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = XEHLLUQVSRLWMH-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.1948360000124 +# MSLevel = MS2 +# IonizedPrecursorMass = 366 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111110111111011111111111000000000000000000000000000 +84.757 1.056745 +135.862 30.527626 +147.892 18.551518 +203.265 1.061722 +203.965 100 +365.247 1.56446 +366.104 12.603285 + +# SampleName = N-6-(delta-2-Isopentenyl)adenosinehemihydrate +# InChI = InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = USVMJSALORZVDV-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -166.630151999982 +# MSLevel = MS2 +# IonizedPrecursorMass = 336 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111010111111011111111111000000000000000000000000000 +68.798 1.210233 +135.864 58.317168 +147.888 38.748788 +203.962 100 +335.558 1.43065 +336.259 3.297769 + +# SampleName = Lumichrome +# InChI = InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) +# InChIKey = ZJTJUVIJVLLGSP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -87.65155999998342 +# MSLevel = MS2 +# IonizedPrecursorMass = 243 +# NumPeaks = 173 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000010000000000010000000000010110000000010010010110010001100010110001001100011100010000010100111100011000001101111111000000000000000000000000000 +69.2 1.047162 +71.2 1.617066 +72.2 0.04923 +73.1 0.297089 +74.2 0.406147 +75 0.034187 +77.1 0.399651 +78 0.025641 +79.1 13.481137 +80.1 0.047179 +81.2 2.068341 +82.2 0.468026 +83.1 3.474129 +84.2 0.2735 +85.2 1.401685 +86.2 0.123759 +88.2 0.841695 +89.2 0.143245 +89.9 0.183587 +91.2 0.719988 +93.1 0.431787 +94.2 0.388711 +95.1 2.322353 +96.2 0.239312 +97.1 3.459086 +98 0.562042 +99.1 2.44201 +100.2 0.100511 +101 0.585289 +102.1 0.21162 +103 0.933659 +105.1 4.508299 +106.1 0.636912 +107.1 1.506299 +108.1 0.030085 +109.1 2.395173 +110.2 0.636912 +111.1 4.035828 +112.1 0.600332 +113.1 0.972291 +114.1 0.931608 +115.1 0.502214 +116 0.358968 +117.1 0.869729 +118.1 0.267004 +119 1.813986 +119.9 1.82014 +121 2.121673 +122.2 0.051281 +123.1 1.826635 +124 0.796909 +125.1 3.285756 +126.1 0.13675 +127.1 0.658108 +128.1 0.111109 +129 0.779816 +130.1 1.175023 +131.1 0.525803 +132.1 0.418796 +133.1 1.510402 +134.1 0.297089 +135.1 2.371925 +136.1 0.061879 +137.1 0.954855 +139.2 1.726124 +140.2 0.241363 +141 1.337413 +142.2 0.294696 +143.1 2.083041 +144.2 1.574674 +145.1 3.102511 +146.1 0.275551 +147.1 0.854686 +148.1 0.027692 +149.1 0.824601 +150.2 0.376062 +151.1 0.128203 +152.1 0.164442 +153.1 0.621528 +154.1 0.529905 +155.1 3.055332 +157 3.546606 +158.2 1.019128 +159 3.219774 +160.1 0.728535 +161 20.918959 +162 0.081024 +163.1 2.277568 +164.1 0.923061 +165.1 0.493667 +166.3 0.292645 +167.2 1.271431 +168.2 0.809559 +169.1 2.295004 +170.1 1.277927 +171.1 1.564076 +172.1 100 +172.1 0.034187 +173.1 6.151348 +174.1 11.402882 +175.2 0.32273 +176.1 0.055726 +177.1 0.94665 +178.1 0.138801 +179.1 1.260491 +180.2 0.288542 +181.1 1.954838 +182.1 0.741526 +183.1 1.604417 +184 0.222218 +185 13.191569 +186.1 0.722039 +187.1 3.527461 +189.2 0.179484 +190.1 5.509649 +191.1 2.694313 +192.3 0.183587 +193.1 0.066324 +194.2 0.546999 +195.1 2.767132 +196.1 6.405361 +197.1 6.035794 +198 2.768842 +199.1 8.524982 +200.1 35.971009 +201.1 2.042358 +202.1 0.059828 +203.1 0.328883 +204.2 0.070426 +205.1 3.309687 +206.2 1.484761 +207.1 2.924736 +208.2 0.138801 +209.1 7.450129 +210.1 3.337379 +211.1 0.687851 +212.2 0.061879 +213.2 1.74356 +214.1 0.850584 +215.2 1.538093 +216.1 62.776705 +217.1 0.70939 +218.1 5.014615 +221.1 0.997932 +222.2 1.525444 +223.2 13.362507 +224.2 5.341447 +225.1 12.509188 +226.1 1.217757 +227.1 0.514863 +228.1 0.091964 +229.2 0.21162 +234.1 0.11316 +238.2 0.177433 +241.1 4.478214 +242.1 2.45295 +243.1 3.645408 +244.1 15.546401 +245.2 0.301191 +246.6 0.431446 +250.9 0.083417 +256 0.121707 +257 0.788363 +257.9 0.066324 +259.1 0.239312 +260.3 0.036239 +261.1 0.290593 +262.1 0.111109 +268.2 0.051281 +276.9 0.055726 +280.1 0.121707 +280.9 0.452984 +283.2 0.371959 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452800000405 +# MSLevel = MS2 +# IonizedPrecursorMass = 104 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +39.1 3.937008 +40.9 40.15748 +43.2 55.11811 +44.8 10.629921 +58.1 100 +230.3 1.574803 + +# SampleName = Acyclovir +# InChI = InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) +# InChIKey = MKUXAQIIEYXACX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.46521199998392 +# MSLevel = MS2 +# IonizedPrecursorMass = 226 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000100100000000010000100000000010000000000010000001001011110110110001110011110110011100110100001111110001101011101011100111011101101011111011111000000000000000000000000000 +35.8 0.044524 +43 0.089047 +45.1 20.30276 +55.1 0.356189 +57 0.103888 +63 0.163253 +67.4 0.074206 +73 0.11873 +74.9 0.638172 +77.1 0.11873 +78.9 0.11873 +79.1 0.133571 +80.2 0.534283 +81 0.267142 +82.1 1.306026 +83 0.296824 +87.2 0.074206 +88 0.133571 +90.8 0.11873 +93 0.474918 +94.1 0.192936 +95 0.178094 +96.8 0.074206 +103 0.059365 +105.8 0.074206 +106.5 0.11873 +107 2.315227 +109.2 4.82339 +110.2 37.711487 +117 0.029682 +120.9 0.059365 +122.2 1.454438 +128.2 0.549124 +132.2 0.044524 +133.6 0.163253 +134.4 2.834669 +135.1 100 +135.9 0.11873 +149 0.074206 +152.3 50.801425 +153.2 5.372514 +164.2 0.059365 +166.1 0.207777 +193.7 0.089047 +209.2 0.11873 + +# SampleName = Zalcitabine +# InChI = InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 +# InChIKey = WREGKURFCTUGRC-POYBYMJQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.41527600000632 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000000100111100001111110001111011100011100110011101111011111010111000000000000000000000000000 +41.8 0.437385 +45.5 0.115101 +59 0.161142 +125.9 0.115101 +127 0.483425 +128 5.824125 +141.5 0.069061 +149.9 0.322284 +165.8 0.069061 +167.1 10.520258 +174.1 0.161142 +177.2 0.368324 +210.1 100 +210.6 19.544199 + +# SampleName = Syringate +# InChI = InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) +# InChIKey = JMSVCTWVEWCHDZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +59.2 0.313761 +115.2 0.268938 +128.8 0.313761 +137.2 0.403407 +138.1 0.358584 +153.2 3.227252 +165.1 0.224115 +182 0.537875 +197.3 100 + +# SampleName = Xylose 1-phosphate +# InChI = InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1 +# InChIKey = ILXHFXFPPZGENN-KKQCNMDGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877941999983932 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001010100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.1 0.723294 +77.9 0.064911 +79.1 100 +87 0.083457 +97 7.075297 +103 8.002596 +122.3 0.055638 +132 0.037092 +138.9 2.902448 +147.2 3.477374 +210.7 0.612018 +211.2 0.973665 +229.2 0.778932 + +# SampleName = Syringate +# InChI = InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) +# InChIKey = JMSVCTWVEWCHDZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +58.7 0.366972 +85.2 5.137615 +106 1.284404 +115.1 2.568807 +121.2 100 +123.1 1.651376 +125 1.834862 +138.2 40.917431 +153 85.321101 +166.7 4.40367 +181.9 26.238532 +197.1 50.458716 + +# SampleName = Syringate +# InChI = InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) +# InChIKey = JMSVCTWVEWCHDZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +58.8 0.980392 +78.2 18.039216 +89.3 14.117647 +91.3 7.058824 +95.2 2.941176 +105.8 28.235294 +120.9 100 +123 30.392157 +136.8 1.372549 +138.2 26.470588 +152.6 3.921569 +166.7 8.039216 +182.2 4.901961 +196.7 1.372549 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.9193340000024364 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +79 100 +92.9 0.142128 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.9193340000024364 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +63 0.391087 +79 100 +93 0.545703 + +# SampleName = 6-Mercaptopurine +# InChI = InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = GLVAUDGFNGKCSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.391127999999526 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000010000010000110000000001010111010000100000001010010001000000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +58.1 29.07489 +59.1 74.008811 +65 50.220264 +66 37.885463 +68.1 3.0837 +74.8 1.762115 +82.3 24.669604 +90 14.537445 +91.1 3.964758 +92 100 +93.5 1.321586 +108.3 2.643172 +116.9 88.546256 +118.3 6.167401 +119.3 7.488987 +124.1 11.453744 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -61.472256000001835 +# MSLevel = MS2 +# IonizedPrecursorMass = 155 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +26.2 100 +59.2 20 +79.1 26.315789 +94.9 4.210526 +96.9 3.157895 + +# SampleName = Isoferulate +# InChI = InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ +# InChIKey = QURCVMIEKCOAJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +59.2 1.797484 +95.4 0.299581 +96.9 0.359497 +110.1 0.519273 +111 0.858798 +134 1.238266 +134.4 0.299581 +148.8 1.138406 +178.3 9.067306 +193.4 100 + +# SampleName = 2-METHYLLACTIC ACID +# InChI = InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) +# InChIKey = BWLBGMIXKSTLSX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000000000000000000000000000100000000001001000010000000100000010010010100101100010000000000000000000000000000 +57.2 1.334086 +59.2 0.479989 +85 0.049411 +103 100 + +# SampleName = 6-Mercaptopurine +# InChI = InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = GLVAUDGFNGKCSF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.391127999999526 +# MSLevel = MS2 +# IonizedPrecursorMass = 151 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000010000010000110000000001010111010000100000001010010001000000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +58.3 12.244898 +59.1 55.918367 +65 6.394558 +65.8 6.802721 +82 5.442177 +84.3 1.22449 +92 100 +93.3 1.22449 +96.8 1.360544 +107.9 2.993197 +109 0.408163 +117.3 12.653061 +118.1 6.530612 +119 6.122449 +122.2 0.408163 +123.8 24.62585 +135.8 8.707483 +151.1 28.979592 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.2 0.7198 +69.4 0.031296 +71 0.219069 +73.2 0.114751 +78.8 24.097642 +83 0.093887 +86.9 0.093887 +88.9 0.073023 +96.4 0.803255 +96.9 100 +101.3 0.511162 +113.6 0.031296 +114.2 0.114751 +117.5 0.062591 +125.2 0.104319 +138.9 4.913415 +143.1 0.156478 +151.2 0.187774 +161.2 1.512623 +169.1 0.302525 +180.9 0.083455 +199.4 1.523054 +259.3 0.114751 + +# SampleName = DECANOIC ACID +# InChI = InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) +# InChIKey = GHVNFZFCNZKVNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -139.05388000000585 +# MSLevel = MS2 +# IonizedPrecursorMass = 171 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +45.1 33.928571 +54.3 16.071429 +57.4 12.5 +67.4 10.714286 +68.9 3.571429 +70.8 12.5 +78.9 100 +81.3 7.142857 +84.7 3.571429 +152.9 8.928571 +171.4 10.714286 + +# SampleName = CITRACONIC ACID +# InChI = InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H +# InChIKey = HNEGQIOMVPPMNR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +41.1 3.037832 +45.5 0.02344 +57.1 0.051568 +59.1 0.060944 +80.1 0.032816 +81.1 0.065632 +81.7 0.014064 +83.2 0.323473 +85.1 100 +96.4 0.018752 +110.9 0.229713 +129.1 8.466551 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +44.7 0.072457 +59 0.742686 +60.4 0.036229 +78.9 7.010235 +86.7 0.0634 +95.3 0.045286 +96.9 100 +100.9 1.077801 +112.9 0.0634 +115.3 0.099629 +124.8 0.163029 +128.9 0.027171 +131.1 0.226429 +139.1 6.983063 +140.9 0.108686 +141.7 0.081514 +142.9 0.280772 +151 0.280772 +154.4 0.018114 +161.1 2.282402 +169.1 6.29472 +180.9 0.036229 +182.8 0.099629 +193.1 0.0634 +194.8 0.054343 +199.3 10.461009 +205.5 0.163029 +223.3 1.077801 +226.5 0.036229 +229.5 0.054343 +240.9 0.298886 +259.1 13.449869 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.822191999988604 +# MSLevel = MS2 +# IonizedPrecursorMass = 117 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +55.2 0.036909 +57 0.004921 +59.1 0.034448 +65.9 0.012303 +73.2 5.329593 +90 0.118107 +99.2 0.514259 +116 0.095962 +116.6 5.819247 +117 100 + +# SampleName = CITRACONIC ACID +# InChI = InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H +# InChIKey = HNEGQIOMVPPMNR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -19.332672000018647 +# MSLevel = MS2 +# IonizedPrecursorMass = 129 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +41.2 100 +52.7 3.658537 +57 9.756098 +80.8 17.073171 +83 2.439024 +85.4 46.341463 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -22.44262599998592 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +54.9 0.053295 +59.3 1.82981 +70.6 0.550719 +73.1 0.355303 +77.9 0.088826 +79 78.55747 +79.8 0.284242 +82.6 0.088826 +96.2 0.355303 +97.1 100 +114.8 0.177651 +139 1.989696 +143.1 0.142121 +150.8 0.071061 +161.1 0.230947 +199.3 0.106591 + +# SampleName = 6-Benzylaminopurine +# InChI = InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) +# InChIKey = NWBJYWHLCVSVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -94.16935200002285 +# MSLevel = MS2 +# IonizedPrecursorMass = 224 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110110000000000001010110001000000100000001110010000010101011000101100101101011010011101000000000000000000000000000 +59 0.186428 +97.1 0.111857 +117.8 0.074571 +131.8 0.205071 +133 32.084265 +141.8 0.59657 +178.2 0.037286 +190.1 0.037286 +222.2 0.205071 +224.2 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -76.02425599998242 +# MSLevel = MS2 +# IonizedPrecursorMass = 181 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +42.8 0.005007 +44.9 0.057578 +46.1 0.017524 +56.9 0.020027 +59.8 0.020027 +62.8 0.037551 +77.2 0.027537 +90.2 0.012517 +99 0.020027 +107.1 0.012517 +116.7 0.020027 +118.2 0.030041 +122.8 0.032544 +127.2 0.20027 +128 0.060081 +130.1 0.01502 +140.8 0.02253 +145.3 0.010014 +152 0.042557 +153.2 0.052571 +154.2 1.759876 +179.2 0.650879 +180.2 0.167726 +181.2 100 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -82.26727599998185 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +41.2 3.588391 +42.2 47.493404 +44.8 0.369393 +57.3 1.055409 +58.2 100 +70.1 1.583113 +72 14.036939 +77.1 5.224274 +84 0.633245 +91 11.345646 +100.8 0.580475 +103.1 16.728232 +106.8 0.316623 +116 1.741425 +117.9 3.271768 +119 0.158311 +133.9 0.527704 +147.3 1.794195 +189.9 0.422164 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.42535199999713 +# MSLevel = MS2 +# IonizedPrecursorMass = 86 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +30.3 12.052117 +39.1 30.618893 +41.1 100 +43.1 4.723127 +44.2 9.771987 +56.3 1.628664 +57.9 0.651466 +65.1 1.465798 +67.2 4.397394 +69.1 27.850163 +86.2 50.977199 + +# SampleName = Xanthopterin +# InChI = InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13) +# InChIKey = VURKRJGMSKJIQX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -51.60039999998389 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000000000000001111110000000000010010111010001100010000001011110001100010100010100110100101100101111010111000000000000000000000000000 +73.3 0.119546 +85 1.434549 +89.3 0.896593 +101 1.195457 +102.8 2.09205 +106.9 3.676031 +116.9 0.41841 +126.9 1.404662 +145.2 17.364017 +147.9 0.657501 +162.2 0.149432 +163.3 100 +180.1 28.481769 +198.4 0.209205 + +# SampleName = Pyrazinamide +# InChI = InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) +# InChIKey = IPEHBUMCGVEMRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -50.53777999999909 +# MSLevel = MS2 +# IonizedPrecursorMass = 124 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001110000000000010010110000000000010000001011100001000010000010100101000001100001100011111000000000000000000000000000 +45.2 32.8125 +62.8 4.0625 +79 33.75 +80.8 9.6875 +83.2 100 +88.7 34.375 +97 16.5625 +105.8 0.9375 +106.8 38.75 +124.2 26.875 + +# SampleName = Palmatine +# InChI = InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 +# InChIKey = QUCQEUCGKKTEBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.6106040907539 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000001000000000000100000001000110110001000001110000100110011100000000011011011111111011011111111111000000000000000000000000000 +73.9 0.128473 +117.8 0.064236 +124.2 0.048177 +173.2 0.112414 +247.6 0.112414 +263.6 0.594187 +264.4 0.690541 +275.6 0.337241 +276.5 0.385418 +278.6 0.465714 +279.5 0.658423 +291.6 7.531717 +292.4 4.496547 +293.3 3.163642 +294.6 9.346395 +304.7 0.562068 +305.6 0.224827 +306.3 0.112414 +307.6 5.106793 +308.4 76.68219 +319.3 0.305123 +320.5 24.811306 +321.4 4.079011 +322.6 33.675927 +334.5 1.188373 +336 2.986992 +336.5 100 +337.4 27.22017 +352.6 13.746587 + +# SampleName = Synephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = YRCWQPVGYLYSOX-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +50.1 2.682234 +64.3 0.331335 +67.9 0.867782 +75.1 0.110445 +75.9 0.142001 +78 0.410224 +82.2 1.498896 +86.2 1.46734 +89 0.867782 +91.9 0.110445 +95.7 0.047334 +99.4 0.047334 +102.8 2.303566 +103.8 0.205112 +107.9 0.157778 +109.4 0.757337 +117.9 0.094667 +119.3 1.041338 +121.3 0.063111 +131.6 0.142001 +132 0.646892 +133 0.899337 +134.8 0.189334 +136.3 3.15557 +150.3 100 +151.2 27.34301 +168.3 34.67971 +174.5 1.088672 +215.9 0.173556 +233.2 2.477122 + +# SampleName = Succinylcholine +# InChI = InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 +# InChIKey = AXOIZCJOOAYSMI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 145 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000101100110100011001011001000101011100011110001111111110010000000000000000000000000000 +44.8 10.588235 +56 15.294118 +58.3 62.352941 +69.8 7.058824 +71 100 +72 41.176471 +85.9 75.294118 + +# SampleName = Paromomycin +# InChI = InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1 +# InChIKey = UOZODPSAJZTQNH-IRIMDDDUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.5 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +60.2 4.530744 +68.1 1.456311 +69.8 1.213592 +72.2 17.63754 +80 5.420712 +81.9 0.970874 +84 28.640777 +85.3 9.061489 +86.1 2.184466 +89.9 1.05178 +95.9 7.928803 +97 6.553398 +98.1 12.459547 +101.2 0.485437 +102 4.773463 +107 0.404531 +108.1 9.708738 +109.1 1.132686 +113.9 22.653722 +115.3 1.860841 +125 38.754045 +125.9 18.042071 +127.1 5.2589 +128.8 0.566343 +132.3 0.728155 +143.1 5.987055 +144.1 39.482201 +145.1 3.802589 +158.2 0.242718 +161.1 93.28479 +162.2 100 +163.2 68.68932 +179.2 1.213592 +181.1 0.566343 +185.2 0.728155 +187.2 4.368932 +188.8 2.022654 +203.1 23.381877 +205 1.132686 +207.4 0.404531 +223.6 0.404531 +228.5 0.728155 +228.8 1.05178 +240.7 0.566343 +248.5 0.404531 +257.5 1.537217 +259.5 2.993528 +271.5 1.132686 +273.3 0.728155 +275.6 3.559871 +277.5 5.906149 +288.4 0.404531 +289.4 3.721683 +289.9 0.242718 +293.6 30.906149 +294.2 0.970874 +295.4 36.407767 +307.6 14.644013 +308.6 0.323625 +309.2 1.294498 +319.5 7.76699 +324.6 7.524272 +360.8 0.647249 +402.4 0.242718 +420.5 0.728155 +421.6 2.588997 +438.2 0.485437 +439.7 7.524272 +455.7 22.330097 +456.5 17.071197 + +# SampleName = Tyrosine methyl ester +# InChI = InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1 +# InChIKey = MWZPENIJLUWBSY-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -96.81927599996243 +# MSLevel = MS2 +# IonizedPrecursorMass = 196 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001010000000010001001110000000011001100010000000100011010101110111111111111000000000000000000000000000 +44.6 0.193673 +58.8 0.516462 +72.9 0.839251 +77.8 0.387347 +80.8 0.129116 +83.1 0.387347 +88.9 0.322789 +90.9 2.711427 +95.2 0.258231 +99.8 3.163331 +100.5 0.645578 +103 1.097482 +104.9 1.484829 +107.1 0.516462 +113.8 0.645578 +119.1 16.526791 +120 0.710136 +120.8 0.839251 +123.1 0.839251 +132.9 0.710136 +136 100 +137.3 39.509361 +147 11.814074 +161.3 4.519045 +179.2 26.662363 +196.4 3.679793 + +# SampleName = Tetrahydropalmatine +# InChI = InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 +# InChIKey = AEQDJSLRWYMAQI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -185.63428000004478 +# MSLevel = MS2 +# IonizedPrecursorMass = 356 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000110110001001001110000100110011111000000011011011111111011011111111111000000000000000000000000000 +68.3 0.008918 +70.8 0.005351 +76.1 0.003567 +91 0.017836 +97.3 0.007135 +98.8 0.005351 +102.8 0.016053 +105 0.137341 +106.8 0.033889 +111.7 0.008918 +112.1 0.014269 +118.2 0.024971 +119.3 0.024971 +120.5 0.016053 +121.3 0.014269 +123.5 0.008918 +130 0.280032 +131 0.035673 +133 0.164095 +133.9 0.07848 +135 0.187283 +136.2 0.07848 +136.5 0.008918 +137.2 0.032106 +139.1 0.092749 +139.9 0.012486 +145.3 0.010702 +146.1 0.01962 +148 0.060644 +149.3 0.033889 +150.2 2.281281 +151.2 1.244984 +158.1 0.028538 +159.1 0.071346 +159.9 0.05886 +161.3 0.069562 +163.1 0.021404 +165.4 23.421029 +167.1 0.037457 +174.2 0.117721 +175.1 0.183715 +176.1 0.281816 +177.3 0.542228 +178.4 0.026755 +179.2 0.099884 +180 0.03924 +181.7 0.008918 +187.3 0.026755 +188.2 0.008918 +189.2 0.620708 +190.2 2.720057 +191.1 0.265763 +192.4 100 +193.7 0.017836 +200.3 0.017836 +201.5 0.017836 +203.5 0.026755 +204.3 1.175421 +205.3 0.882904 +206.5 0.017836 +218.5 0.048158 +232.4 0.010702 +236 0.003567 +246.4 0.003567 +248 0.012486 +249.3 0.037457 +250.5 0.005351 +253 0.008918 +263.2 0.008918 +264 0.026755 +264.5 0.033889 +266.1 0.008918 +267.2 0.017836 +269.2 0.012486 +276.2 0.021404 +277.4 0.035673 +278.6 0.01962 +279.5 0.024971 +280.4 0.064211 +281.7 0.065995 +282.6 0.049942 +291.2 0.010702 +292.4 0.044591 +293.3 0.329974 +294.7 0.062428 +295.5 0.174797 +296.4 0.130206 +297.5 0.01962 +298.6 0.044591 +299.6 0.016053 +306.7 0.03924 +308.5 1.384108 +309.5 0.255061 +310.6 0.089182 +311.4 0.048158 +312.5 0.312138 +313.7 0.119504 +322.6 0.181932 +323.5 0.196201 +324.7 0.834745 +325.6 0.092749 +326.6 0.226523 +327.6 0.461964 +337.7 0.012486 +339.4 0.829394 +340.6 1.054134 +341.6 1.280656 +354.7 0.181932 +356.7 72.064568 + +# SampleName = Trigonelline +# InChI = InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 +# InChIKey = WWNNZCOKKKDOPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 945.0455360000092 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000000001000000000100000001000110000000000000100000000111000000000000010000001000101000101111111111000000000000000000000000000 +59 0.254647 +60.6 0.010501 +64.9 0.026252 +65.5 0.00525 +67 0.131261 +68.5 0.023627 +72.8 0.018377 +73.8 0.018377 +77.1 0.076131 +77.9 0.635304 +79.3 0.026252 +80.3 0.026252 +82 0.039378 +83 0.007876 +89 0.12076 +91.9 7.489762 +93.1 0.233645 +94.2 7.29287 +95.9 0.136512 +101.7 0.010501 +103 0.112885 +104.1 0.05513 +104.7 0.049879 +105.9 0.018377 +106.5 0.018377 +108 0.00525 +110.1 1.393993 +120 0.929329 +120.8 0.233645 +122.6 0.007876 +135.8 0.40691 +138.1 100 +154 0.039378 + +# SampleName = Trigonelline +# InChI = InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 +# InChIKey = WWNNZCOKKKDOPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 945.0455360000092 +# MSLevel = MS2 +# IonizedPrecursorMass = 139 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000000001000000000100000001000110000000000000100000000111000000000000010000001000101000101111111111000000000000000000000000000 +58.8 0.023709 +61.1 0.008368 +62.6 0.009763 +71.1 0.013947 +77 0.008368 +77.8 0.230119 +80.2 0.006973 +82.9 0.012552 +88.2 0.011157 +89.1 0.072522 +91.9 0.108784 +94.3 0.12552 +95.8 0.008368 +103.1 0.097626 +104.9 0.02092 +106 0.174333 +110.2 0.040445 +115.3 0.011157 +120.1 0.079496 +121.3 1.949736 +136 0.018131 +138.2 100 + +# SampleName = Isoferulate +# InChI = InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ +# InChIKey = QURCVMIEKCOAJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +59 6.811146 +78.6 0.515996 +95 3.405573 +96.6 0.928793 +106.1 5.572755 +110.1 3.611971 +111.5 2.373581 +118.9 0.412797 +122.6 0.412797 +128.7 0.515996 +133 18.988648 +134 100 +149.6 0.515996 +178.3 7.843137 + +# SampleName = Isoferulate +# InChI = InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ +# InChIKey = QURCVMIEKCOAJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +59.2 4.558969 +95.1 2.775025 +97.3 0.594648 +106.2 0.24777 +110 2.626363 +111.2 1.536174 +133.2 0.99108 +133.8 100 +148.9 1.437066 +149.4 0.49554 +153.1 0.198216 +178.3 76.511397 +193.1 12.735382 + +# SampleName = Palmatine +# InChI = InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 +# InChIKey = QUCQEUCGKKTEBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.6106040907539 +# MSLevel = MS2 +# IonizedPrecursorMass = 353 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000001000000000000100000001000110110001000001110000100110011100000000011011011111111011011111111111000000000000000000000000000 +72.9 0.05142 +106.3 0.01714 +117.9 0.028567 +123.7 0.01714 +149.4 0.057133 +181.1 0.045706 +263.1 0.01714 +279.5 0.05142 +291.3 0.531337 +292.5 0.114266 +293.2 0.091413 +294.6 0.148546 +307.6 0.445638 +308.4 12.76924 +319.4 0.114266 +320.2 2.19391 +321.5 0.308519 +322.4 4.89059 +334.7 0.045706 +336 0.319945 +336.4 14.346112 +337.5 37.839228 +352.6 100 + +# SampleName = TRH +# InChI = InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 +# InChIKey = XNSAINXGIQZQOO-SRVKXCTJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.52918400003637 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000001011110010100001110011000100010000011100001111110001111011000011110111011101101111111011011000000000000000000000000000 +98.9 0.150054 +161.2 0.17149 +188.3 0.257235 +189.1 0.707395 +197.2 8.29582 +205.2 11.168274 +221.5 0.128617 +227 0.321543 +229.8 0.128617 +233 0.128617 +247.5 0.428725 +249.2 0.986066 +262.3 0.107181 +276.4 0.300107 +277.3 0.150054 +303.4 1.393355 +319.1 0.107181 +327.3 0.192926 +331.1 0.17149 +346 0.150054 +346.6 0.34298 +363.5 100 + +# SampleName = Glycerophosphorylcholine +# InChI = InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1 +# InChIKey = SUHOQUVVVLNYQR-MRVPVSSYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.37644209068776 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100001000000000000001001010000000100110011101010000101010100101100110100010101010111000001111000011110011011111110010000000000000000000000000000 +44.8 1.431659 +55.1 0.216099 +57 1.701783 +58.1 0.459211 +59.1 0.432199 +60.1 15.47812 +69.2 0.567261 +69.4 0.297137 +70.9 6.996218 +73 0.243112 +75.2 0.378174 +79.9 0.189087 +81.2 0.216099 +86.2 68.665586 +89.2 0.189087 +90.8 0.162075 +92.4 0.189087 +98.9 18.125338 +104.1 100 +106.7 0.324149 +114.1 0.162075 +116.8 0.162075 +125 76.229065 +135.3 3.646677 +142.9 0.216099 +149.3 0.378174 +152.1 0.78336 +166.2 7.293355 +181 0.135062 +184.1 5.861696 +191.1 0.243112 +207.1 0.432199 +209.2 0.135062 + +# SampleName = Gly-Leu +# InChI = InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 +# InChIKey = DKEXFJVMVGETOO-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -123.3683719999874 +# MSLevel = MS2 +# IonizedPrecursorMass = 189 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000001110010000100010000011100101010011001010011000001100100010110101111111110010000000000000000000000000000 +45.9 0.151274 +86.2 1.011146 +111.1 0.035828 +116.8 0.015924 +124.7 0.039809 +125.8 0.039809 +128.6 0.119427 +130.1 0.007962 +132.1 11.389331 +138.9 0.031847 +143.3 21.898885 +144.2 3.025478 +153.8 0.027866 +157.1 0.294586 +158.3 0.055732 +171.2 6.679936 +172.3 0.573248 +189.2 100 +207.1 0.195064 +405.3 0.023885 + +# SampleName = Isoferulate +# InChI = InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ +# InChIKey = QURCVMIEKCOAJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -50.63280000001669 +# MSLevel = MS2 +# IonizedPrecursorMass = 193 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +59.3 10.638298 +63.1 8.510638 +78.7 12.765957 +94.8 7.446809 +104.5 6.382979 +107.6 7.446809 +114.8 4.255319 +132.3 14.893617 +133 100 + +# SampleName = Syringate +# InChI = InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) +# InChIKey = JMSVCTWVEWCHDZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -45.547419999991234 +# MSLevel = MS2 +# IonizedPrecursorMass = 197 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +38.9 9.278351 +51 12.371134 +62 5.154639 +62.7 7.216495 +77.9 100 +89 58.762887 +95.3 29.896907 +120.7 3.092784 + +# SampleName = Glucosamine 6-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 +# InChIKey = XHMJOUIAFHJHBW-IVMDWMLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000001000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +42.7 0.869565 +59.8 1.73913 +68.8 3.043478 +72 7.391304 +72.3 3.043478 +80.1 11.73913 +80.8 7.826087 +82.8 3.913043 +84.2 53.478261 +89.4 1.304348 +92.1 3.478261 +93.1 2.608696 +95.1 2.173913 +95.9 4.782609 +97.9 75.652174 +98.6 27.826087 +107.2 23.043478 +108.1 62.173913 +108.9 30.434783 +112.9 6.956522 +113.5 3.478261 +116.1 3.913043 +120.4 20.434783 +122.1 6.086957 +126 100 +135 20 +135.4 5.652174 +136.9 4.782609 +140.6 2.608696 +144.2 41.304348 +183.9 5.652174 +187.8 2.173913 +201.2 53.913043 + +# SampleName = Glucosamine 6-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 +# InChIKey = XHMJOUIAFHJHBW-IVMDWMLBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -52.97903799998949 +# MSLevel = MS2 +# IonizedPrecursorMass = 260 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000001000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +52.9 6.140351 +55.1 10.526316 +56.4 6.140351 +56.9 5.263158 +68.8 18.421053 +69.9 23.684211 +72.1 21.929825 +80.1 59.649123 +81 26.315789 +82.3 3.508772 +83.3 7.894737 +84.1 100 +85.3 11.403509 +87.2 2.631579 +92.1 16.666667 +95.1 5.263158 +96.9 10.526316 +97.9 100 +99.1 43.859649 +106.9 86.842105 +108.1 69.298246 +109 22.807018 +113 14.912281 +114.5 4.385965 +120.1 26.315789 +122.3 5.263158 +126 39.473684 +135.1 23.684211 +143.5 6.140351 +146.8 3.508772 +201.2 11.403509 + +# SampleName = Glycerophosphorylcholine +# InChI = InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1 +# InChIKey = SUHOQUVVVLNYQR-MRVPVSSYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.37644209068776 +# MSLevel = MS2 +# IonizedPrecursorMass = 259 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100001000000000000001001010000000100110011101010000101010100101100110100010101010111000001111000011110011011111110010000000000000000000000000000 +68 0.018025 +77.9 0.342466 +82.4 0.039654 +86.1 0.01442 +96.7 0.021629 +100.8 0.010815 +104.1 4.343908 +105 0.018025 +113.9 0.00721 +124.8 0.036049 +127 0.01442 +128.9 0.01442 +134.8 0.032444 +137.9 0.00721 +142.3 0.043259 +149 0.010815 +152.3 1.056236 +158.4 0.010815 +163.2 0.010815 +164.6 0.025234 +166.1 0.075703 +168.1 0.032444 +176.8 0.010815 +181.5 0.021629 +184.2 0.061283 +185.3 0.021629 +194.2 0.039654 +198.1 0.118962 +204.2 0.018025 +205.6 0.032444 +208.4 0.028839 +222.3 0.039654 +223.4 0.403749 +226 0.234319 +239.9 0.057678 +241.4 1.369863 +258.3 100 + +# SampleName = Glucosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-QZABAPFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -86.64851599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +36 1.880257 +42.4 0.148441 +45 7.323107 +46 35.724889 +54.2 0.692726 +55 5.343889 +56.3 1.03909 +57.3 5.343889 +58.1 0.692726 +59.1 3.21623 +60.2 20.336467 +61.2 1.533894 +62.9 1.335972 +68 4.057397 +69.2 5.888174 +70.1 5.145967 +72 100 +72.8 2.424542 +74 0.643246 +79.9 3.018308 +80.8 3.018308 +83.4 6.877783 +84.1 97.377536 +85 38.792677 +86 4.750124 +87 2.671945 +89.2 44.433449 +90.1 4.849085 +90.5 0.742207 +94.8 0.296883 +96 14.794656 +97.1 9.450767 +98.1 19.841663 +98.8 2.325581 +100 1.731816 +101.1 31.024245 +101.9 9.945571 +102.9 2.820386 +106.8 35.032162 +108 3.31519 +109.2 2.968827 +113.1 1.632855 +114 14.448293 +115.1 2.622464 +116.3 2.424542 +117.3 1.286492 +119.8 0.692726 +120.5 0.544285 +121.4 0.692726 +126 19.099456 +127 9.648689 +128 2.028699 +131.8 1.08857 +137.8 0.346363 +144.1 35.180604 +145.1 5.888174 +145.5 0.445324 +162.3 90.598714 +163.2 17.714003 +180.3 4.106878 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -92.4025919999849 +# MSLevel = MS2 +# IonizedPrecursorMass = 146 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +39 5.124654 +41.1 34.764543 +43.2 90.166205 +44 13.296399 +45.1 100 +55.1 2.354571 +56.3 4.709141 +57.4 0.554017 +60.2 8.864266 +66 2.216066 +67.9 7.894737 +69.2 51.66205 +72.7 0.831025 +77.4 2.216066 +84.8 0.554017 +86.1 41.828255 +87 3.3241 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -159.2384640000546 +# MSLevel = MS2 +# IonizedPrecursorMass = 613 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +130 8.333333 +152.1 20.833333 +174 20.833333 +177.3 83.333333 +209.5 4.166667 +223.3 12.5 +231 100 +235.1 54.166667 +266.4 16.666667 +270.5 47.916667 +283.3 10.416667 +288 16.666667 +322 10.416667 +355.4 83.333333 +356.2 8.333333 + +# SampleName = GLYCINE +# InChI = InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) +# InChIKey = DHMQDGOQFOQNFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -39.30440000000601 +# MSLevel = MS2 +# IonizedPrecursorMass = 76 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000000000010000100010000000100000000011001000011000001100000000100101111111010010000000000000000000000000000 +12.6 14.285714 +18.4 61.22449 +23 59.183673 +29.8 81.632653 +30.6 18.367347 +32.3 42.857143 +33.5 14.285714 +47.6 75.510204 +51.2 36.734694 +59.3 100 +75.8 24.489796 +132.2 12.244898 +142.6 10.204082 +168.5 14.285714 +169.6 4.081633 +198.4 10.204082 +203.1 6.122449 +205.2 20.408163 +242.9 36.734694 +300.3 16.326531 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -53.240211999963094 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +45.6 1.197605 +55 11.976048 +56 20.359281 +59.1 27.54491 +60.9 40.718563 +68.7 8.982036 +71.1 4.790419 +73.8 13.173653 +84.1 100 +86.8 14.371257 +88.3 3.592814 +101.1 97.005988 +102.2 4.790419 +114.9 16.766467 +128.1 13.173653 +129.2 7.784431 +130.3 4.790419 +143.3 5.389222 +146.3 17.964072 +149.4 1.796407 +161.3 13.772455 +162.9 2.994012 + +# SampleName = Fructose 1,6-diphosphate +# InChI = InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1 +# InChIKey = XPYBSIWDXQFNMH-UYFOZJQFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -3.325147999987621 +# MSLevel = MS2 +# IonizedPrecursorMass = 341 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +83.1 58.333333 +86.3 25 +98.9 91.666667 +109.1 100 +112.1 58.333333 +127.1 58.333333 +195 33.333333 +197.5 33.333333 + +# SampleName = 5-BUTYLPYRIDINE-2-CARBOXYLIC ACID +# InChI = InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) +# InChIKey = DGMPVYSXXIOGJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000101110100101001000000000010100001001001000111101111111000000000000000000000000000 +36 0.153388 +41.1 0.429485 +45.2 0.587256 +45.9 0.205978 +54.3 0.048208 +55.2 0.258568 +57.3 7.012008 +59.2 0.170918 +63.1 0.048208 +65.2 0.008765 +70 0.039443 +72 0.219125 +72.8 0.056973 +73.9 0.758173 +77.9 6.678938 +79.8 0.083268 +83.1 0.293628 +83.9 0.15777 +85.3 0.043825 +87.2 0.15777 +88.1 0.845823 +89.2 3.387676 +91.4 0.008765 +96 7.095276 +99 0.113945 +101 2.042247 +102.2 0.039443 +103 0.05259 +105.5 1.547024 +106 93.356122 +107 2.208783 +113.2 0.039443 +113.9 0.013148 +116.2 0.499606 +116.8 0.065738 +117.4 0.030678 +120.8 0.056973 +124.2 100 +126.3 0.061355 +131.2 0.065738 +134 0.521518 +145 0.118328 +148.2 0.039443 +162.4 0.092033 +163.2 1.476904 +180.2 6.28013 + +# SampleName = 5-BUTYLPYRIDINE-2-CARBOXYLIC ACID +# InChI = InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) +# InChIKey = DGMPVYSXXIOGJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000101110100101001000000000010100001001001000111101111111000000000000000000000000000 +29.3 0.106096 +40.9 4.44789 +43.3 0.138742 +45 2.228026 +46.2 0.19587 +55.3 0.51416 +57.2 13.572186 +59.1 0.171387 +62.9 0.122419 +66.8 0.040806 +69.8 0.505999 +72.3 0.261161 +73.2 0.081613 +73.8 1.640415 +77.9 100 +79.1 0.122419 +80 0.881417 +84.2 0.546805 +84.6 0.081613 +87.7 0.089774 +88.3 0.367257 +88.9 0.791643 +90.6 0.032645 +94.4 0.032645 +96 55.969967 +98.2 0.228515 +99.3 0.073451 +100.8 0.057129 +101.3 0.081613 +106 77.083163 +107.1 0.122419 +111.1 0.114258 +113.1 0.106096 +115.4 0.057129 +117.1 0.146903 +120 0.032645 +124.2 20.705133 +130.2 0.073451 +133.1 0.06529 +145.1 0.114258 +148.2 0.048968 +155.1 0.024484 +163 0.114258 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.471333999983017 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +62.6 4.032258 +71.8 0.806452 +73.8 6.182796 +77 3.763441 +80.9 4.301075 +82.3 1.344086 +83.2 8.064516 +84.9 2.150538 +88.1 19.354839 +96.4 2.419355 +96.8 1.075269 +102.3 8.602151 +112.4 1.612903 +115.3 1.612903 +117 2.688172 +118.3 3.494624 +121.8 9.408602 +128.6 2.419355 +129.9 28.763441 +130.9 100 +133.3 1.88172 +139.9 3.225806 +156.9 5.107527 +157.9 83.064516 +175.3 10.215054 + +# SampleName = E-64 +# InChI = InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19) +# InChIKey = LTLYEAJONXGNFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -208.49496400001044 +# MSLevel = MS2 +# IonizedPrecursorMass = 358 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000100000100100000000000000000100000000000001000000001000001010011100101000011110010100100010100011100101110011001011010000011110100011111111111111110011000000000000000000000000000 +74.2 0.513761 +99.4 0.073394 +101.7 0.091743 +104.7 0.073394 +114.2 1.889908 +130.2 0.073394 +148.3 0.862385 +151.9 0.055046 +173.1 0.073394 +175 0.110092 +178.8 0.091743 +192.4 1.522936 +200.3 0.293578 +211.2 0.311927 +231.9 0.055046 +243.5 0.055046 +244.3 0.220183 +270.2 0.091743 +280.7 0.055046 +296.7 0.091743 +298.7 0.311927 +323.4 0.495413 +324.4 0.183486 +330.9 0.770642 +341.5 1.266055 +358.6 100 + +# SampleName = Diethyl-2-phenylacetamide +# InChI = InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 +# InChIKey = UXDAWVUDZLBBAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -138.29016399998295 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000001011101011000010000001001000001000001000111001111010111111000000000000000000000000000 +63.1 0.031153 +71.1 0.035047 +73.9 0.066199 +78.2 0.260903 +82.8 0.01947 +91.1 0.077882 +96.7 0.015576 +98.6 0.089564 +101.1 0.159657 +101.4 0.035047 +102.1 0.027259 +110.3 0.050623 +113.4 0.058411 +114.9 0.070093 +117 0.089564 +118.9 0.081776 +123.9 0.023364 +125.9 0.038941 +129.9 0.023364 +131.5 0.038941 +131.9 0.10514 +139.2 0.062305 +142.2 0.054517 +143.1 0.229751 +152.8 0.015576 +157.3 0.221963 +160.2 0.046729 +174 0.502336 +175.3 3.94081 +192.4 100 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -15.471333999983017 +# MSLevel = MS2 +# IonizedPrecursorMass = 175 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +55.3 6.077348 +57.2 8.839779 +69.2 4.41989 +70.3 1.657459 +72.8 3.314917 +77.1 20.994475 +83 5.524862 +84.2 8.287293 +86 12.154696 +88.1 24.309392 +97.8 3.867403 +101.9 15.469613 +117.2 17.679558 +118.2 60.773481 +118.6 4.972376 +121.2 1.657459 +130.2 26.519337 +131 100 +158 9.944751 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.4956559999846 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +44 1.963534 +55.3 1.963534 +69.2 6.591865 +79.2 1.823282 +80.8 2.664797 +83.1 1.542777 +91.1 0.841515 +93.1 4.067321 +95.2 2.664797 +96.8 2.524544 +98.4 0.701262 +105.2 0.841515 +109.3 0.420757 +111.2 0.701262 +116.1 1.12202 +128 0.701262 +132.1 0.981767 +135.3 2.945302 +136.3 3.225806 +137.4 0.280505 +144.2 1.963534 +145.9 0.841515 +147.9 2.103787 +149.1 0.981767 +149.8 0.701262 +153.8 0.420757 +156.4 0.841515 +160.2 0.701262 +162.2 1.823282 +163.3 1.542777 +169.3 1.683029 +170.5 0.701262 +174.4 1.402525 +175.2 1.683029 +176 4.908836 +177.2 0.841515 +180.9 0.701262 +184.3 1.683029 +185.4 1.262272 +189.2 8.835905 +190 1.402525 +191.4 5.189341 +196.6 0.841515 +201.3 0.701262 +202.3 2.945302 +203.2 16.830295 +204.5 8.134642 +205.4 13.323983 +215.1 1.542777 +215.4 1.12202 +217.3 2.384292 +219 0.981767 +222.3 0.56101 +225.3 1.823282 +226.2 1.262272 +229.1 2.244039 +230.6 1.963534 +231.2 100 +238 0.56101 +243 1.262272 +245.5 6.030856 +265.2 0.701262 +270.2 0.56101 +314.5 5.750351 + +# SampleName = Diethyl-2-phenylacetamide +# InChI = InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 +# InChIKey = UXDAWVUDZLBBAM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -138.29016399998295 +# MSLevel = MS2 +# IonizedPrecursorMass = 192 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000001011101011000010000001001000001000001000111001111010111111000000000000000000000000000 +43.1 0.034347 +46 0.05152 +57 0.1288 +58.8 0.034347 +62.3 0.017173 +69 0.07728 +70.9 0.145973 +72.1 0.609651 +74 15.232698 +78.4 0.07728 +83.3 0.111626 +84.2 0.034347 +85.2 0.120213 +88.3 0.068693 +91 9.548343 +94.8 0.02576 +97.3 0.145973 +98.7 0.257599 +100.2 2.206766 +101.1 0.618238 +105 0.094453 +106.8 0.042933 +111.1 0.506612 +113.2 0.07728 +115.2 0.291946 +119.1 0.137386 +122.2 0.111626 +129.1 0.042933 +132.3 0.068693 +138.9 0.085866 +142 0.10304 +143.3 0.515198 +147.2 0.085866 +155.9 0.042933 +157.3 0.334879 +164 0.180319 +174.3 0.15456 +175.2 2.189593 +192.3 100 +219.3 0.02576 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.05814399997735 +# MSLevel = MS2 +# IonizedPrecursorMass = 342 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +118.1 0.120219 +158.9 0.065574 +163.4 0.699454 +180.2 4.721311 +185 0.054645 +187.2 0.043716 +190.1 0.491803 +193.9 0.021858 +197.4 0.076503 +221.7 0.076503 +225 0.20765 +237.5 0.065574 +238.4 0.185792 +244.3 0.043716 +249.9 0.032787 +253.3 0.229508 +258.8 0.021858 +266.1 0.120219 +271.1 0.054645 +278.1 0.021858 +280.6 0.032787 +282 0.601093 +283.5 0.098361 +298.2 0.043716 +304.3 0.032787 +306.1 0.098361 +307.6 0.043716 +310.1 0.043716 +325.6 0.502732 +342.3 100 +343 0.021858 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -65.12522399998488 +# MSLevel = MS2 +# IonizedPrecursorMass = 130 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +51 5.16325 +52.3 0.07593 +63.3 0.531511 +70.1 0.303721 +74.7 0.354341 +75.2 1.012402 +76.6 4.479879 +77 100 +77.8 0.556821 +78.4 0.10124 +91.1 0.15186 +91.5 0.05062 +95.2 3.923057 +101.1 1.392053 +102.1 5.08732 +103.2 9.086307 +127.9 1.290812 +129.2 0.379651 +130.2 4.555809 + +# SampleName = Paromomycin +# InChI = InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-/m1/s1 +# InChIKey = UOZODPSAJZTQNH-IRIMDDDUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -303.5771199999999 +# MSLevel = MS2 +# IonizedPrecursorMass = 616 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010111000011100011110100010000101100000001011001100011100011110110110101111011111010111000000000000000000000000000 +84.1 4.884319 +85.9 1.028278 +96.7 2.056555 +97 1.799486 +102.1 4.37018 +107.7 1.285347 +109.2 1.542416 +113.9 2.827763 +131.9 0.771208 +143.4 2.570694 +144.3 5.398458 +145.4 3.084833 +161.1 42.416452 +162.1 10.025707 +163.4 100 +167.2 3.084833 +174.5 1.028278 +185.5 2.570694 +187.2 8.226221 +202.1 1.028278 +203.6 27.506427 +226.2 3.598972 +239.2 2.313625 +241.3 4.627249 +257.5 3.856041 +257.9 2.056555 +259.3 4.113111 +275.4 2.570694 +289.4 5.912596 +293.2 4.113111 +295.7 6.683805 +305.3 1.285347 +307.5 5.655527 +324.8 1.799486 +354.8 0.771208 +403.3 1.028278 +426.4 0.771208 + +# SampleName = Purine riboside +# InChI = InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 +# InChIKey = MRWXACSTFXYYMV-FDDDBJFASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -93.13086399998838 +# MSLevel = MS2 +# IonizedPrecursorMass = 253 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110100001001110011100011100011110111010101011011111011111000000000000000000000000000 +40.8 0.125345 +43.1 0.601655 +45.2 0.350965 +55.2 1.579343 +57.1 2.093256 +59.2 0.150414 +61.1 0.639258 +67.1 2.105791 +69 1.855102 +71.1 1.54174 +73 1.06543 +77.3 0.300827 +77.9 0.125345 +78.9 0.11281 +79.8 0.213086 +85.3 0.839809 +94.1 14.565054 +96.9 0.11281 +103.8 0.125345 +104.7 0.100276 +110 0.037603 +121.3 100 +132.7 0.050138 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -98.70518799999672 +# MSLevel = MS2 +# IonizedPrecursorMass = 308 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +59 7.303597 +60.2 1.306008 +83.1 0.070323 +87.1 100 +89.1 0.653004 +92.8 0.170786 +98.2 2.601969 +100.2 1.527024 +100.9 1.074945 +110.4 0.200924 +117.1 0.100462 +119 16.485835 +126.2 0.934298 +140.4 0.030139 +142.1 1.105083 +149.9 0.040185 +151.7 0.110508 +159.9 1.095037 +168 0.150693 +169.5 0.271248 +170.1 40.194897 +193.9 0.060277 +202.4 0.341571 +209.6 0.180832 +216.1 0.060277 +220.3 2.581877 +224.5 0.040185 +226.1 0.843882 +230 0.070323 +247.5 0.391802 +248.4 2.159936 +250.2 0.050231 +264 0.040185 +290.1 2.059474 +308.5 10.096444 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -77.05814399997735 +# MSLevel = MS2 +# IonizedPrecursorMass = 342 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +40.8 0.940129 +56.9 0.197922 +67.1 0.593765 +69.2 40.425532 +69.8 3.562593 +72.9 0.197922 +83.2 0.346363 +84.8 0.643246 +87.2 0.593765 +87.7 0.148441 +94.7 0.148441 +103 0.989609 +105 4.948046 +112.4 0.247402 +118.1 0.445324 +127 0.742207 +134.2 0.544285 +145.1 1.03909 +148.4 0.296883 +159.1 100 +162.1 0.940129 +163.3 1.187531 +169.4 0.346363 +173.1 2.474023 +180.2 0.544285 +187.1 13.904008 +191.2 2.375062 +205.2 14.992578 +220.4 0.395844 +224.1 0.742207 +256.1 0.494805 +259.2 4.255319 +342.4 21.128154 + +# SampleName = 2-METHYLLACTIC ACID +# InChI = InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) +# InChIKey = BWLBGMIXKSTLSX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -40.068115999986276 +# MSLevel = MS2 +# IonizedPrecursorMass = 103 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000000000000000000000000000100000000001001000010000000100000010010010100101100010000000000000000000000000000 +45 4.866562 +57.2 100 +58.8 1.098901 +85.4 3.21821 +87.1 0.863422 +103.2 79.356358 + +# SampleName = Phenyl phosphate +# InChI = InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) +# InChIKey = CMPQUABWPXYYSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.9193340000024364 +# MSLevel = MS2 +# IonizedPrecursorMass = 173 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000000000000000000000001000100000110000000000101100110000000110011010101010000101001111000000000000000000000000000 +74.7 0.034845 +78.1 0.154313 +79 100 +83 0.009956 +128.2 0.029867 +129.5 0.029867 + +# SampleName = Xylose 1-phosphate +# InChI = InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1 +# InChIKey = ILXHFXFPPZGENN-KKQCNMDGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -11.877941999983932 +# MSLevel = MS2 +# IonizedPrecursorMass = 229 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001010100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +59.2 0.413822 +76.9 0.237947 +78.9 100 +96.9 0.931099 +102.8 0.351748 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -140.4956559999846 +# MSLevel = MS2 +# IonizedPrecursorMass = 332 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +40.8 0.435414 +44.1 3.483309 +55.4 0.725689 +55.9 0.435414 +66.4 1.886792 +69.1 4.78955 +69.8 4.063861 +73.1 1.306241 +79.3 2.322206 +81.3 5.660377 +86.4 1.015965 +92.7 4.499274 +95 2.902758 +97.2 5.370102 +98.8 1.596517 +107.3 2.322206 +109.6 0.870827 +111.1 2.322206 +114.4 0.725689 +115.9 1.161103 +116.8 0.725689 +121.2 12.481858 +124.7 0.870827 +130 1.015965 +130.8 2.75762 +132.1 1.596517 +132.4 0.725689 +135.2 3.628447 +137.4 0.580552 +139.1 8.127721 +144.1 4.063861 +146.8 0.290276 +147.9 0.725689 +149.5 1.015965 +156 1.306241 +160.3 0.870827 +163.3 3.338171 +169.9 0.870827 +174.5 0.725689 +176.3 2.902758 +182.2 1.306241 +184.2 2.467344 +185.5 0.870827 +187 2.322206 +187.8 1.886792 +189.2 8.563135 +190.5 0.870827 +191.3 6.531205 +193.8 0.870827 +197.3 2.902758 +198.3 2.75762 +199.5 1.161103 +201.8 2.177068 +202.3 4.354136 +203.2 28.011611 +204.2 31.204644 +205.4 23.657475 +207.4 1.451379 +211.6 0.725689 +212.4 3.628447 +213.2 1.886792 +215.5 3.773585 +217.4 10.014514 +218 1.886792 +219.5 1.596517 +224.2 1.596517 +225.4 1.886792 +226.4 2.03193 +226.9 1.741655 +229.5 2.467344 +230.3 2.177068 +231.2 100 +237.9 1.741655 +239.2 1.161103 +240.4 2.467344 +245.4 66.037736 +252.6 1.015965 +253.2 0.725689 +259.3 0.435414 +266.5 2.03193 +268.4 3.483309 +271.7 1.161103 +273.3 2.75762 +286.3 2.902758 +288.5 4.934688 +294.5 7.54717 +314.5 74.891147 + +# SampleName = Amikacin +# InChI = InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 +# InChIKey = LKCWBDHBTVXHDL-RMDFUYIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -293.01243600002636 +# MSLevel = MS2 +# IonizedPrecursorMass = 586 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001010101000011110010110100010000111100001111011001100011100011110110111101111011111010111000000000000000000000000000 +117.8 27.5 +120.8 40 +136.9 12.5 +163 100 +185 42.5 +205.5 15 +264.6 47.5 +283.3 50 +306.2 15 +348.1 37.5 + +# SampleName = Epinine +# InChI = InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3 +# InChIKey = NGKZFDYBISXGGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 168 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000101000000100010000001110110100010001100010000001100011001101111011111111111000000000000000000000000000 +45.8 0.077543 +50.1 1.287221 +63.8 0.139578 +67.8 0.418734 +73 0.093052 +75.7 0.279156 +78.4 2.109181 +79.1 0.093052 +82 0.94603 +83.1 0.124069 +88.9 1.349256 +91.1 0.310174 +92.4 0.062035 +93 0.062035 +96.5 0.170596 +103.7 0.124069 +107.3 0.217122 +108 1.008065 +109.3 0.992556 +117.9 0.201613 +119.4 0.868486 +121.4 0.062035 +123.2 0.372208 +132.2 0.728908 +133.2 0.868486 +134 0.046526 +136.1 3.225806 +137.2 16.253102 +149.9 0.558313 +151.2 29.606079 +168.2 100 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -53.240211999963094 +# MSLevel = MS2 +# IonizedPrecursorMass = 178 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +45.7 0.835655 +50.4 5.013928 +56 6.128134 +59 2.228412 +61.1 7.24234 +69.3 8.635097 +71.3 1.114206 +73.8 5.571031 +78.6 1.114206 +82.8 3.342618 +84.1 26.740947 +85.3 3.899721 +87.2 18.384401 +88.4 1.949861 +90.1 0.557103 +97 1.949861 +100.8 61.559889 +101.9 8.077994 +104.2 33.426184 +107.2 2.785515 +111.2 3.62117 +115.3 4.456825 +117.2 2.785515 +124.8 1.392758 +125.5 1.392758 +129.1 100 +130 28.412256 +131.9 2.506964 +133.1 13.649025 +143.3 3.62117 +146.2 42.339833 +150.3 9.749304 +161.1 16.43454 +178.4 4.178273 + +# SampleName = 5-BUTYLPYRIDINE-2-CARBOXYLIC ACID +# InChI = InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) +# InChIKey = DGMPVYSXXIOGJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -101.90465599998788 +# MSLevel = MS2 +# IonizedPrecursorMass = 180 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000101110100101001000000000010100001001001000111101111111000000000000000000000000000 +29.1 0.130703 +39.2 0.130703 +41.2 3.510301 +43 0.074687 +44.9 1.387938 +51.2 0.074687 +55.3 0.261405 +57.2 3.441837 +68.1 0.062239 +70.2 0.186718 +74.1 0.491691 +77.1 0.080911 +78 100 +79 0.093359 +79.9 0.578826 +84 0.404556 +87.8 0.049791 +89.3 0.037344 +91.2 0.087135 +96.1 23.202838 +97.9 0.043568 +105.1 0.056015 +106 5.271675 +111.3 0.03112 +115 0.037344 +117.2 0.049791 +124 0.99583 +131.3 0.043568 +137 0.024896 +148.1 0.012448 + +# SampleName = Timolol +# InChI = InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 +# InChIKey = BLJRIMJGRPQVNF-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -164.1876279999792 +# MSLevel = MS2 +# IonizedPrecursorMass = 317 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000001001010000000000000001001100010011100001011010110110110101010111110100010000111110011101110101111111101011101111011111111011111111111000000000000000000000000000 +56.2 1.489762 +57.2 9.537199 +71.2 0.031745 +72 0.052153 +73.2 0.02721 +74 87.596653 +74.9 0.068026 +80.7 0.013605 +85 0.049885 +86 0.75055 +88 0.068026 +95.3 0.011338 +97.3 0.029478 +97.9 0.034013 +99 0.029478 +100.1 0.172332 +102.2 0.011338 +103.3 0.04535 +104 0.102039 +104.7 0.006803 +111.3 0.01814 +112.3 0.077096 +113.3 1.535113 +113.9 0.031745 +114.4 0.031745 +115.9 0.056688 +116.9 0.024943 +118.3 0.149656 +119.8 0.04535 +124.3 0.011338 +125 0.00907 +125.3 0.015873 +126.7 0.040815 +127.8 0.079363 +129.5 0.038548 +130.2 4.609873 +131.8 0.104306 +143 0.01814 +144.2 1.850298 +145.1 0.877531 +149.1 0.024943 +152.9 0.065758 +153.5 0.022675 +155.1 0.022675 +156 0.024943 +157.4 0.024943 +158.3 1.287953 +159.2 0.360536 +161.1 0.020408 +165.8 0.04535 +167 0.056688 +168.1 0.047618 +170.1 0.131516 +171.1 0.029478 +172.2 0.965964 +173.3 0.056688 +175 0.380944 +179.8 0.061223 +181.3 0.029478 +182.3 0.099771 +182.8 0.038548 +185 0.024943 +186.2 0.138319 +188.2 54.350241 +189 0.013605 +193.5 0.04535 +197.4 0.217682 +200.3 1.181379 +204.5 0.006803 +209.1 0.192739 +211.3 0.099771 +212.4 0.004535 +214.2 0.403619 +226.1 0.190472 +232.4 0.367339 +240.1 0.01814 +243.4 7.387588 +244.3 100 +259.5 0.00907 +261.2 91.106778 +282.6 0.020408 +299.8 0.047618 +317.5 10.602934 + +# SampleName = Tropinone +# InChI = InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+ +# InChIKey = QQXLDOJGLXJCSE-KNVOCYPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -106.99003599998491 +# MSLevel = MS2 +# IonizedPrecursorMass = 140 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001000000010100000001001110000001001001100010100110000111001000010000010001101010111010110111000000000000000000000000000 +81 0.010424 +82.2 0.130873 +83.9 0.009265 +86.9 0.004633 +95.8 0.006949 +98.1 0.506121 +98.7 0.057909 +104.6 0.008107 +107.6 0.003475 +109.2 0.016214 +117.2 0.010424 +122.1 0.026638 +123.1 0.149404 +138.7 0.004633 +140.1 100 +141.5 0.009265 +158.3 0.005791 + +# SampleName = N-Acetylphenylalanine +# InChI = InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +# InChIKey = CBQJSKKFNMDLON-JTQLQIEISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 206 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000000001011100001010001001000010000000100001010001000111111111111000000000000000000000000000 +41 0.087995 +42.2 2.752986 +43.2 0.452546 +58.2 71.967316 +70 13.111251 +72.1 12.495286 +77.3 0.490258 +84 0.402263 +90.3 0.125707 +91.1 100 +92.6 0.050283 +101.5 0.125707 +103 57.460717 +106.6 0.025141 +115.2 0.414833 +117.9 0.578253 +118.5 0.314268 +119.1 0.075424 +129.9 0.050283 +132.8 0.125707 +133.8 0.465116 +134.3 0.251414 +144.8 0.389692 +146.2 0.452546 +147.2 88.258957 +150.3 0.163419 +160 0.465116 +162.3 0.201131 +164.2 75.977373 +188.4 0.188561 +190.1 0.427404 +206.4 10.018856 + +# SampleName = trans-Zeatin-9-glucoside +# InChI = InChI=1/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1/f/h17H +# InChIKey = VYRAJOITMBSQSE-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -172.10945599998695 +# MSLevel = MS2 +# IonizedPrecursorMass = 382 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111110101111011111111111000000000000000000000000000 +68.669 1.069418 +84.759 2.352847 +96.811 1.00064 +135.843 100 +147.889 9.190659 +159.131 0.996481 +184.926 7.181702 +202.066 11.810621 +219.469 1.244722 +220.006 39.283429 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.54477200001338 +# MSLevel = MS2 +# IonizedPrecursorMass = 352 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +135.857 26.2 +147.889 9.724 +184.88 3.534 +201.945 20.46 +219.986 100 +352.009 4.64 + +# SampleName = Gibberellin A5 +# InChI = InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = ZOWHLBOPCIHIHW-KQBHUUJHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -139.44780399998535 +# MSLevel = MS2 +# IonizedPrecursorMass = 329 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000001100001001010011001000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +70.803 6.480769 +82.529 2.00641 +84.698 2.130037 +104.924 23.543956 +122.918 9.221612 +142.715 2.462454 +144.337 3.568681 +144.929 100 +145.482 4.839744 +148.62 3.085165 +156.748 1.216117 +160.987 1.178571 +171.162 1.03022 +222.533 2.497253 +223.146 20.824176 +238.893 7.486264 +239.564 0.982601 +241.076 24.304029 +266.462 2.32967 +267.096 8.087912 +267.658 2.378205 +285.001 32.069597 +285.605 1.417582 +328.508 8.3837 +329.082 48.699634 +329.685 1.519231 + +# SampleName = Dihydrozeatin +# InChI = InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15) +# InChIKey = XXFACTAYGKKOQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.93610000000444 +# MSLevel = MS2 +# IonizedPrecursorMass = 222 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000011000000001010110110000001100001010110011000101100110101110001001010101011100101001101101011110111111000000000000000000000000000 +56.554 2.101583 +67.032 3.395024 +68.721 25.4781 +91.589 2.097471 +93.297 1.097059 +93.993 3.491672 +108.672 1.111659 +118.796 37.528275 +119.46 1.780999 +120.769 2.453218 +135.342 6.977175 +135.964 100 +136.904 2.837754 +147.334 3.002262 +147.932 33.333333 +148.499 0.993214 +204.215 2.798684 +221.795 1.100144 + +# SampleName = Gibberellin A7 +# InChI = InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 +# InChIKey = SEEGHKWOBVVBTQ-NFMPGMCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -139.44780399998535 +# MSLevel = MS2 +# IonizedPrecursorMass = 329 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000010100001001010001000000100000100001001111010000110110010111001010110101100111000000000000000000000000000 +211.349 1.431674 +223.164 53.495763 +240.989 1.305614 +255.032 3.989407 +267.386 1.712394 +284.682 1.758475 +328.427 6.001059 +329.103 100 + +# SampleName = Gibberellin A24 +# InChI = InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 +# InChIKey = QQRSSHFHXYSOMF-CXXOJBQZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.7479319999834 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000000000000001000000000100000000000001100001001010001001000100110100001001011010000100110000111001000110101100111000000000000000000000000000 +213.147 2.828116 +257.179 8.031301 +300.521 1.784734 +301.277 4.563427 +327.002 2.320703 +344.417 11.282262 +345.107 100 + +# SampleName = Indole-3-acetyl-L-tryptophan +# InChI = InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) +# InChIKey = FOSPCYZZRVNHJS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -149.91746799995553 +# MSLevel = MS2 +# IonizedPrecursorMass = 362 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001110011000010011000011100001011111011010011000010100101110101100111111011111000000000000000000000000000 +129.218 1.374072 +129.861 36.279541 +157.815 1.021607 +158.508 5.628629 +159.137 2.278866 +175.036 2.873734 +184.345 5.100608 +184.942 66.536124 +185.494 2.627954 +187.071 1.813639 +187.803 30.27684 +188.46 1.748143 +204.423 9.709656 +204.995 74.071573 +216.897 1.105334 +289.11 1.101283 +315.387 1.893991 +316.149 12.579338 +320.637 5.713707 +321.38 2.38555 +343.402 11.559757 +344.346 20.12154 +344.926 1.182309 +361.349 22.849426 +362.027 100 +362.643 11.249156 + +# SampleName = Gibberellin A1 +# InChI = InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = JLJLRLWOEMWYQK-OBDJNFEBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -150.01248799995892 +# MSLevel = MS2 +# IonizedPrecursorMass = 347 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011001000100010100001001111011000110110010111001010110101100111000000000000000000000000000 +73.072 1.825486 +144.956 8.721652 +172.929 4.353707 +184.647 0.989322 +185.601 1.522424 +198.752 4.851012 +201.395 1.050544 +202.836 2.507882 +215.165 1.75328 +228.789 10.291874 +229.619 5.094071 +238.86 1.165463 +240.517 1.036306 +241.062 18.00061 +241.697 2.476355 +256.951 2.738737 +258.435 1.967863 +259.097 23.817757 +259.661 1.43293 +267.08 1.228516 +272.447 2.71738 +273.033 30.834944 +284.514 1.503102 +285.131 19.210821 +300.664 3.249263 +301.532 0.992983 +303.036 16.281908 +303.627 1.702431 +328.466 5.216109 +329.125 15.000508 +346.327 6.141564 +347.052 100 +347.749 4.924235 + +# SampleName = Gibberellin A20 +# InChI = InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = OXFPYCSNYOFUCH-KQBHUUJHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.09786800004122 +# MSLevel = MS2 +# IonizedPrecursorMass = 331 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000001100001001010011001000100110100001001111011000110110010111001010110101100111000000000000000000000000000 +287.015 1.873958 +331.052 100 + +# SampleName = (+/-)-cis,trans-abscisic acid +# InChI = InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/f/h17H +# InChIKey = JLIDBLDQVAYHNE-OAHLLOKOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -128.8831200000118 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000000000001000000001000000001000100100000001001100011000100111010010011010110101100111000000000000000000000000000 +110.734 2.38719 +151.455 3.41281 +152.846 100 +153.423 2.580165 +160.833 2.157025 +162.767 1.479339 +201.07 7.371901 +201.586 1.140496 +203.829 14.830579 +218.44 1.861983 +219.057 28.871901 +219.601 1.546694 +263.021 9.855372 + +# SampleName = Gibberellin A19 +# InChI = InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 +# InChIKey = VNCQCPQAMDQEBY-YTJHIPEWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -165.66255200001478 +# MSLevel = MS2 +# IonizedPrecursorMass = 361 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000000000000001000000000100000000000001100001001010011001000100110100001001111011000100110010111001010110101100111000000000000000000000000000 +360.294 1.823617 +361.054 100 +361.622 4.296628 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +135.297 1.067468 +135.858 58.957916 +147.707 1.521042 +155.759 2.937208 +169.671 1.748831 +184.854 3.292585 +201.919 14.595858 +219.974 100 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.54477200001338 +# MSLevel = MS2 +# IonizedPrecursorMass = 352 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +66.837 1.575553 +93.701 1.663138 +118.821 9.19923 +135.9 100 +147.327 1.459095 +147.92 12.80077 +158.695 2.291627 +172.984 1.267565 +184.375 1.368624 +185.092 6.975938 +186.959 1.050048 +201.913 2.978826 +219.846 1.770934 + +# SampleName = Gibberellin A9 +# InChI = InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1 +# InChIKey = MHVYWTXXZIFXDT-YGNOGLJPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -160.18324800000983 +# MSLevel = MS2 +# IonizedPrecursorMass = 315 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000000100001001010001001000100110100001001111001000110110010111001010110101100111000000000000000000000000000 +53.104 1.277195 +62.656 1.026868 +72.229 1.335518 +73.684 1.412844 +82.874 0.97903 +91.644 1.326999 +111.648 1.29882 +119.809 1.114679 +121.017 1.309305 +128.111 1.260813 +129.076 1.196592 +130.648 1.494758 +139.888 1.22346 +148.713 1.31979 +156.987 1.431848 +167.029 1.433814 +168.096 1.188073 +169.039 1.313893 +176.991 1.107471 +178.503 1.239187 +179.637 1.080603 +188.057 1.061599 +205.037 0.989515 +224.661 1.535387 +234.148 0.998034 +252.513 1.897772 +253.325 5.591743 +263.662 0.987549 +265.381 0.973132 +271.084 55.058978 +271.68 3.079292 +284.761 1.476409 +294.354 1.146789 +302.463 1.365662 +303.526 2.030799 +314.943 100 +315.572 3.607471 +323.187 1.089777 +342.433 1.229358 +351.345 1.296855 +360.165 1.109436 +397.876 1.049803 +398.826 1.510485 + +# SampleName = Gibberellin A3 +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = IXORZMNAPKEEDV-OBDJNFEBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -134.36242400001674 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +82.87 2.052068 +142.966 10.056687 +221.154 5.572118 +226.81 1.789838 +238.381 3.038001 +239.128 43.250052 +239.686 1.350619 +276.213 1.17342 +283.237 2.95612 +301.339 1.438379 +344.623 69.158094 +345.382 100 + +# SampleName = Gibberellin A4 +# InChI = InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 +# InChIKey = RSQSQJNRHICNNH-NFMPGMCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.09786800004122 +# MSLevel = MS2 +# IonizedPrecursorMass = 331 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011001000100010100001001111011000110110010111001010110101100111000000000000000000000000000 +225.226 2.544612 +242.979 1.752028 +269.221 1.179606 +286.885 1.641947 +287.613 1.043453 +330.94 100 +331.557 28.360371 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.54477200001338 +# MSLevel = MS2 +# IonizedPrecursorMass = 352 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +135.742 1.437112 +219.986 100 +351.978 69.673913 + +# SampleName = Gibberellin A44 +# InChI = InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 +# InChIKey = KSBJAONOPKRVRR-YTJHIPEWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.74793200004024 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000000000001100001011010011001100100110100001001111011000111110010111001011110101100111000000000000000000000000000 +345.1 100 + +# SampleName = Dihydrozeatin riboside +# InChI = InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 +# InChIKey = DBVVQDGIJAUEAZ-YXYADJKSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.1948360000124 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010011000001001010110110100011110011110110011000111100111101110011101011101011110111011101111011111111111000000000000000000000000000 +222.028 73.697694 +354.007 100 + +# SampleName = Gibberellin A29 +# InChI = InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = BKBYHSYZKIAJDA-WWSAFQOPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -150.01248799995892 +# MSLevel = MS2 +# IonizedPrecursorMass = 347 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011001000100100100001001111011000110110010111001010110101100111000000000000000000000000000 +56.798 1.808528 +70.8 2.599916 +71.746 1.089047 +80.048 1.071906 +82.737 11.425585 +89.542 1.673913 +92.692 2.27801 +96.373 2.127508 +112.706 1.078595 +118.943 1.489967 +128.244 1.098244 +129.217 1.233278 +144.655 8.762542 +146.699 1.882943 +160.425 4.326923 +162.721 18.373746 +163.26 6.383779 +172.719 11.634615 +175.473 1.942726 +186.983 0.951923 +196.745 9.218227 +197.317 3.363294 +205.27 1.073997 +214.308 1.686037 +215.262 2.370819 +225.571 4.452341 +238.732 2.380435 +239.293 2.703177 +240.321 4.137542 +240.972 13.691472 +241.725 1.580686 +256.772 5.288462 +257.436 15.994983 +258.763 15.150502 +259.378 32.412207 +266.606 2.421405 +285.064 8.453177 +302.555 2.073161 +303.089 26.346154 +303.625 1.733696 +321.909 0.983278 +347.08 100 +347.717 9.000836 +361.147 1.006271 +369.761 1.146321 +397.616 0.971572 + +# SampleName = Indole-3-acetyl-L-phenylalanine +# InChI = InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24) +# InChIKey = BUGQHORRADGONS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -139.018435999958 +# MSLevel = MS2 +# IonizedPrecursorMass = 323 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001110011000010011000011100001010111011010011000010100101110101100111111011111000000000000000000000000000 +119.759 26.999128 +120.321 1.226519 +129.836 65.600465 +130.376 1.691189 +157.834 1.114277 +165.258 1.197732 +165.927 100 +185.046 1.323641 +240.878 1.610352 +276.363 2.484443 +276.963 56.964234 +281.483 1.314626 +304.749 2.247165 +305.329 4.108753 +322.461 11.890084 +323.067 55.626636 +323.663 1.7697 + +# SampleName = trans-Zeatin-9-glucoside +# InChI = InChI=1/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1/f/h17H +# InChIKey = VYRAJOITMBSQSE-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -172.10945599998695 +# MSLevel = MS2 +# IonizedPrecursorMass = 382 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111110101111011111111111000000000000000000000000000 +135.867 14.110771 +147.877 3.884193 +184.823 1.03111 +202.002 8.80597 +219.986 100 +381.368 0.960798 +381.986 13.150512 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.54477200001338 +# MSLevel = MS2 +# IonizedPrecursorMass = 352 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +84.704 1.258766 +118.729 1.325649 +135.905 100 +147.871 16.211039 +158.98 1.40487 +172.866 1.22987 +184.95 11.983766 +202.009 14.094156 +219.972 20.457792 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +67.0076 7.920918 +68.9873 8.09949 +69.027 2.015306 +79.0465 2.072704 +89.0325 9.202806 +107.0455 3.182398 +109.0251 2.665816 +111.0041 3.029337 +115.0518 2.149235 +117.0308 13.4375 +128.0605 2.206633 +135.0428 34.961735 +135.1027 3.622449 +137.0222 11.218112 +139.0536 4.049745 +153.0178 100 +153.0816 10.408163 +154.0207 2.659439 +157.0644 3.392857 +161.0233 14.394133 +171.0444 3.469388 +179.0339 4.292092 +185.0604 4.139031 +203.0351 2.149235 +213.0561 5.803571 +241.0502 15.210459 +269.0452 5.956633 +287.0556 68.303571 +287.1415 4.457908 +288.059 4.266582 + +# SampleName = pelargonidin-3,5-di-O-glucoside +# InChI = InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O15/h30-31H/q+1 +# InChIKey = SLCKJKWFULXZBD-ZOTFFYTFSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +93.0334 5.247148 +137.0237 6.121673 +149.0236 15.090832 +165.0187 23.662864 +192.0055 5.023236 +193.0133 36.244191 +201.0549 6.25264 +269.0445 30.156316 +287.055 32.391213 +355.0659 19.015632 +449.1078 100 +450.1114 6.852556 +611.1612 45.078158 + +# SampleName = cyanidin-3-O-rutinoside +# InChI = InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1 +# InChIKey = USNPULRDBDVJAO-FXCAAIILSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +125.0667 5.336294 +282.1102 3.041455 +283.0322 6.656091 +284.0462 100 +285.0341 72.736887 +285.9435 14.308376 +286.8763 5.08989 +299.0756 7.271574 +593.157 3.682318 + +# SampleName = 3 5 7-trihydroxy-4'-methoxyflavone +# InChI = InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 +# InChIKey = SQFSKOYWJBQGKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +68.9875 1.21807 +77.0303 1.34579 +78.0387 1.293756 +106.0375 1.551561 +107.0456 1.229896 +124.0137 2.069536 +128.0607 1.210974 +135.043 2.868969 +137.0226 1.279565 +139.0384 3.464995 +152.0104 1.558657 +153.0183 8.876537 +155.0494 1.419111 +161.06 1.236991 +165.0187 2.710501 +183.0452 1.123463 +184.0526 1.546831 +187.0395 1.166036 +201.0554 4.011353 +212.0474 1.123463 +213.0551 1.823557 +229.0508 12.653737 +230.0582 9.832072 +257.0452 2.362819 +258.0534 9.217124 +269.0454 2.034059 +272.0682 1.080889 +286.0485 6.40965 +301.0712 100 +301.157 6.305582 +302.075 5.742668 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +68.9871 10.14574 +109.0248 10.033632 +111.0042 10.95852 +121.026 3.195067 +121.0632 3.251121 +125.0214 6.278027 +137.0223 18.497758 +139.038 3.195067 +147.0434 4.568386 +153.0181 100 +153.0817 10.930493 +161.0594 6.165919 +165.0183 18.133408 +166.0269 4.232063 +171.0443 7.090807 +175.0395 3.89574 +177.0549 3.503363 +179.034 13.144619 +189.0548 13.733184 +195.03 4.176009 +199.0402 6.950673 +203.0349 11.659193 +217.0503 47.757848 +217.1265 4.119955 +219.0301 5.43722 +227.0354 5.43722 +231.0304 3.223094 +244.0383 5.044843 +245.0451 41.900224 +245.1273 3.110987 +255.0293 6.193946 +273.0399 19.422646 +290.0424 4.204036 +319.0454 6.894619 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +68.9868 2.869471 +109.0251 2.125135 +111.0045 2.632147 +115.0514 1.97411 +137.0223 3.937433 +153.018 18.737864 +165.0183 5.66343 +171.0442 1.548004 +179.0347 2.497303 +189.0563 1.947141 +203.0351 1.936354 +217.0506 7.227616 +245.0455 8.101402 +273.0403 6.812298 +290.0422 1.812298 +301.035 1.521036 +319.0454 100 +319.1353 7.330097 +320.0482 4.665588 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +63.0218 2.201592 +65.0013 4.950567 +83.0129 7.014709 +93.0339 7.663371 +107.0135 18.304799 +117.0348 1.579455 +119.0501 60.766819 +120.0534 1.755486 +145.0299 1.888112 +151.0038 60.115746 +152.0069 1.538462 +161.0612 1.514348 +165.0199 3.21196 +177.0196 8.775018 +187.0401 2.79238 +271.0606 100 +271.2796 1.724138 +271.3123 4.029419 +271.753 1.613214 +272.0655 6.216542 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +63.0573 6.353878 +65.0526 12.586565 +83.0549 15.373961 +93.0858 6.959834 +107.0455 24.480609 +107.9775 4.276316 +108.9926 2.337258 +117.0615 3.185596 +118.1575 3.49723 +119.0815 100 +119.9467 13.781163 +120.8579 4.259003 +143.0963 3.912742 +145.0768 3.272161 +151.0331 12.707756 +151.9353 2.077562 +161.075 3.479917 +187.0718 5.990305 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +67.0078 1.89811 +68.9876 2.251438 +69.0241 2.465078 +91.0488 12.481512 +95.0443 1.618735 +97.0231 1.57765 +107.0462 1.626952 +119.0471 15.529992 +123.0426 2.777321 +147.0439 37.822514 +147.1057 2.810189 +153.0183 90.221857 +153.081 7.124076 +154.0217 2.202136 +273.0763 100 +273.1606 6.302383 +274.0806 5.645029 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.022 1.684803 +65.0014 4.311445 +83.0128 5.463415 +93.0339 4.502814 +107.0135 15.005629 +108.0202 1.515947 +109.0291 1.831144 +121.0292 16.829268 +149.0246 3.08818 +151.0037 53.846154 +152.0085 1.898687 +161.0243 1.560976 +164.0116 1.752345 +178.9987 22.281426 +229.0501 1.894934 +245.0455 1.827392 +273.041 3.624765 +301.0348 100 + +# SampleName = 3'-METHOXY-4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 +# InChIKey = IZQSVPBOUDKVDZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +92.0202 2.694737 +93.0282 2.005263 +121.0261 2.205263 +153.0181 17.710526 +201.0556 1.710526 +203.0351 3.826316 +217.0506 6.310526 +228.0428 3.942105 +229.0504 7.342105 +245.0459 5.710526 +246.0526 2.815789 +257.0454 4.178947 +273.0408 3.173684 +274.0483 6.315789 +285.0403 6.784211 +302.0431 18.452632 +317.0661 100 +317.1549 5.005263 +318.0711 4.763158 + +# SampleName = 3 3' 4' 5-tetrahydroxy-7-methoxyflavone +# InChI = InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 +# InChIKey = JGUZGNYPMHHYRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +65.0013 3.806473 +89.0024 4.130142 +91.0179 2.022927 +93.0339 5.249494 +97.0287 7.218476 +109.0289 2.154417 +121.0294 26.604855 +149.0245 2.811868 +149.9957 4.743763 +151.0041 3.540121 +163.0042 2.768038 +165.0194 60.519218 +193.0141 7.808496 +227.0351 2.002697 +228.043 2.080243 +255.0298 2.107215 +271.0246 2.420769 +272.0322 2.060013 +287.0564 3.334457 +300.0279 14.34592 +315.0505 100 +315.3221 2.279164 +316.0538 4.794336 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +68.9875 2.631579 +77.0304 1.268926 +93.0281 1.708724 +105.0297 1.041817 +107.0456 1.575342 +111.0045 1.196828 +115.0519 1.204037 +121.0263 6.459986 +128.0604 1.557318 +137.0226 2.112473 +147.0437 1.49964 +153.0182 11.47801 +157.0649 2.007931 +165.0187 4.470079 +185.0607 1.056236 +213.0558 3.52199 +231.0665 1.085076 +241.0511 1.542898 +258.0534 2.364816 +287.0556 100 +287.1405 5.609229 +288.0591 6.535689 + +# SampleName = 3 3' 4' 5-tetrahydroxy-7-methoxyflavone +# InChI = InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 +# InChIKey = JGUZGNYPMHHYRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +97.0281 0.984153 +121.0285 6.626355 +151.0025 0.754796 +165.0183 24.099249 +193.013 4.153461 +228.0411 0.763136 +272.0302 0.788157 +287.0551 1.588824 +300.0253 5.813178 +315.049 100 +315.3219 0.88407 +315.636 0.904921 +315.6883 0.89658 +315.7726 0.909091 +315.8165 1.055046 +315.857 0.867389 +316.0526 3.753128 +631.1088 1.442869 + +# SampleName = 3 3' 4' 5-tetrahydroxy-7-methoxyflavone +# InChI = InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 +# InChIKey = JGUZGNYPMHHYRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +63.008 2.93486 +65.0525 18.897638 +65.9114 2.290623 +83.0794 5.583393 +89.0374 15.31854 +89.8712 2.075877 +91.0408 8.732999 +91.9987 2.004295 +93.0664 22.047244 +93.9713 5.869721 +94.9987 3.078024 +96.1479 2.290623 +97.0765 42.806013 +97.8732 3.221188 +107.0552 10.808876 +108.0179 6.442377 +109.0633 9.377237 +120.2319 4.223336 +121.0687 98.711525 +121.9558 18.324982 +122.839 7.730852 +123.9694 5.153901 +124.9605 2.147459 +133.0544 2.219041 +134.9436 2.576951 +136.0885 4.867573 +136.9729 3.29277 +137.9267 2.075877 +139.0793 6.299213 +140.0579 2.219041 +146.9823 3.507516 +148.0284 7.372942 +149.013 10.880458 +150.0355 28.274875 +151.0007 22.763064 +151.9293 6.94345 +159.1022 2.147459 +161.014 3.937008 +163.0459 15.748031 +164.0168 11.739442 +165.0441 100 +165.9108 14.316392 +166.7597 4.080172 +167.7895 2.219041 +172.0599 3.221188 +173.9722 3.579098 +183.102 4.294918 +192.0386 5.726557 +198.0274 2.362205 +199.0224 3.793844 +200.0252 4.3665 +201.0277 2.219041 +202.0146 2.576951 +211.0526 4.080172 +215.0205 3.507516 +216.0411 5.941303 +226.0647 3.65068 +227.0365 9.019327 +228.0059 5.082319 +228.9698 3.149606 +242.0613 3.29277 +243.0786 11.023622 +244.0586 8.446671 +244.8912 2.219041 +253.9672 2.219041 +255.0499 10.522548 +256.059 2.791696 +259.0492 3.149606 +271.0444 13.743737 +272.0241 5.941303 +283.019 5.153901 +299.0321 3.579098 +300.0381 9.878311 +300.9364 2.075877 + +# SampleName = 3 3' 4' 5-tetrahydroxy-7-methoxyflavone +# InChI = InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 +# InChIKey = JGUZGNYPMHHYRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +93.028 4.521188 +95.044 10.226894 +109.025 7.207207 +121.0261 9.943277 +122.0338 3.319987 +123.0058 7.07374 +123.0421 58.575242 +123.1002 7.424091 +124.0133 21.037704 +124.0493 3.019686 +125.0214 8.024691 +134.035 8.358358 +135.0428 3.803804 +137.0223 40.49049 +137.0837 5.005005 +144.0565 4.721388 +145.0283 3.770437 +149.0233 3.53687 +150.031 7.07374 +151.0387 15.932599 +155.0491 7.624291 +159.0808 3.720387 +163.0395 6.82349 +167.0342 72.188856 +167.1015 8.725392 +169.0656 3.43677 +172.0527 4.988322 +179.0345 20.653987 +180.0414 3.003003 +183.0447 7.374041 +184.0521 5.255255 +187.0762 9.159159 +193.0506 3.753754 +197.0602 3.853854 +200.0475 19.636303 +201.0555 3.03637 +215.0708 26.910244 +228.0424 27.077077 +233.0828 3.069736 +242.0592 4.104104 +243.0661 54.804805 +243.1469 4.871538 +246.0536 3.053053 +256.0376 13.29663 +257.0456 15.081748 +261.0764 3.503504 +271.0611 18.535202 +273.0397 16.38305 +274.0479 100 +274.1338 8.224892 +275.052 3.603604 +288.0639 6.52319 +299.0563 6.156156 +302.0431 30.213547 +317.0661 36.269603 + +# SampleName = 3 3' 4' 5-tetrahydroxy-7-methoxyflavone +# InChI = InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 +# InChIKey = JGUZGNYPMHHYRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +88.7135 1.150362 +121.0597 3.496377 +165.0456 16.34058 +165.9049 2.54529 +193.049 6.974638 +193.9379 1.168478 +258.8745 1.702899 +262.4465 1.059783 +287.0744 2.164855 +300.0518 4.46558 +311.8842 1.304348 +312.7132 2.327899 +314.0013 2.291667 +315.0631 100 +315.9709 14.682971 +316.8433 4.474638 +317.7612 2.291667 +318.6819 1.503623 + +# SampleName = apigenin-7-O-glucoside +# InChI = InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KMOUJOKENFFTPU-QNDFHXLGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +91.0485 1.069446 +119.0469 3.003577 +145.0279 1.19403 +153.0182 8.253361 +271.0604 100 +271.1444 5.866535 +272.0648 5.744418 +433.1135 13.038115 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +85.0278 3.134715 +113.0238 8.821244 +136.9879 2.555052 +169.0655 2.579016 +175.0244 4.504534 +195.045 3.159974 +223.0399 3.689119 +241.0504 3.110751 +251.0354 2.732513 +269.045 100 +270.0489 8.400259 +445.0771 18.387306 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +117.034 1.312292 +151.0034 1.231312 +225.0551 1.052741 +239.0344 1.164867 +240.0419 1.372508 +268.0372 25.228405 +269.0446 97.404485 +269.2937 1.953904 +269.4789 1.127492 +269.73 1.083887 +269.7585 1.135797 +270.0491 7.539452 +413.0878 1.368355 +577.1557 100 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +85.0281 2.243606 +113.0237 12.063286 +175.0242 8.257477 +269.0446 100 +270.0475 3.168617 +445.0773 70.611183 +446.0789 2.336368 +891.162 50.281751 +892.1664 2.186823 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +75.0384 1.63339 +85.0534 3.508178 +95.0264 1.301748 +99.0193 1.781162 +113.0337 1.496898 +137.0318 1.48449 +169.0877 2.743373 +171.0218 1.016695 +179.0661 1.308517 +195.0746 2.001128 +196.0025 1.016695 +197.0746 2.335025 +223.0562 5.028765 +223.9552 1.461929 +225.0347 1.966159 +225.9895 1.450649 +241.0828 4.371122 +251.0595 4.8652 +252.0706 1.210378 +266.8886 2.569656 +267.8977 3.035533 +269.0633 100 +269.9917 20.169205 +270.8787 5.323181 +271.7395 2.216582 +272.6536 1.382967 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +113.0581 21.507005 +114.0329 3.475956 +175.0474 16.723463 +175.888 2.146914 +267.0261 2.55585 +268.0727 2.379149 +269.0613 100 +269.9501 13.580714 +270.8184 3.689259 +271.8126 2.159536 +445.0856 33.497413 +446.0615 4.95898 +446.9851 2.096428 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +123.0056 1.403619 +253.0513 1.750174 +271.0613 100 +271.1477 11.802366 +271.3173 1.04245 +271.6776 1.12874 +272.0651 7.787056 +272.149 1.528184 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +95.0072 1.384347 +103.0502 1.862911 +123.0055 9.616152 +169.0138 1.987039 +225.0551 1.048853 +253.0499 2.657527 +271.0604 100 +271.1434 5.568295 +272.064 8.624128 +447.0927 16.291127 +448.0969 1.984546 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +293.0421 42.772168 +293.1308 4.58708 +469.0757 100 +469.188 7.230599 +470.0769 2.805367 +563.0824 3.462443 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +271.0587 1.155595 +293.041 33.955033 +293.1297 1.297138 +469.0725 100 +469.1788 2.326009 +470.0835 1.258815 +563.0685 1.447879 +563.0878 1.942003 +915.1596 39.959121 + +# SampleName = Eriodictyol-7-O-glucoside +# InChI = InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = RAFHNDRXYHOLSH-SFTVRKLSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +83.0124 2.138956 +107.0132 9.581311 +125.0237 2.520631 +135.0446 54.890777 +136.0481 2.5 +151.003 67.597087 +152.0066 2.845267 +175.0029 5.796723 +287.0551 100 +288.0585 7.845874 +449.1084 25.351942 +450.1117 2.467233 + +# SampleName = Eriodictyol-7-O-glucoside +# InChI = InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = RAFHNDRXYHOLSH-SFTVRKLSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +111.0052 3.357451 +123.0426 2.818299 +135.0438 4.042479 +139.0389 2.168281 +145.0284 11.343214 +153.0187 96.919127 +153.0838 16.816431 +154.0219 3.024857 +163.0398 100 +163.1067 16.046213 +164.0439 4.690162 +179.035 10.968608 +187.041 4.773019 +205.0508 3.37729 +271.0623 4.532618 +289.0728 60.380441 +289.1616 7.355584 +290.0775 4.665655 + +# SampleName = Eriodictyol-7-O-glucoside +# InChI = InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = RAFHNDRXYHOLSH-SFTVRKLSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0047 3.373338 +285.9345 2.468612 +287.0718 100 +287.9492 13.639217 +288.8374 4.916913 +289.7892 2.468612 +449.1195 16.526957 +450.0484 2.374446 + +# SampleName = Isorhamnetin-3-O-glucoside +# InChI = InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 +# InChIKey = CQLRUIIRRZYHHS-LFXZADKFSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.0033 2.164547 +199.0398 5.381558 +201.0188 2.313196 +215.0345 4.717806 +227.0347 3.846979 +242.0216 12.758347 +243.0291 29.896661 +244.033 2.942369 +257.0451 8.36248 +270.0168 9.868839 +271.0239 30.918124 +272.0275 3.362878 +285.0401 16.689189 +286.0473 6.144674 +299.0192 6.335453 +300.0262 3.63752 +314.0425 41.613672 +315.0489 9.797297 +477.1033 100 +478.1077 14.030207 + +# SampleName = Isorhamnetin-3-O-glucoside +# InChI = InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 +# InChIKey = CQLRUIIRRZYHHS-LFXZADKFSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.0233 1.183388 +314.0422 15.016447 +315.0495 4.54852 +477.1029 100 +477.7931 1.069079 +478.1078 3.320724 +955.2144 15.337171 + +# SampleName = Isorhamnetin-3-O-glucoside +# InChI = InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 +# InChIKey = CQLRUIIRRZYHHS-LFXZADKFSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +477.112 100 +478.058 13.157602 +478.9478 4.470026 +479.831 2.728284 + +# SampleName = Isorhamnetin-3-O-glucoside +# InChI = InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 +# InChIKey = CQLRUIIRRZYHHS-LFXZADKFSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +85.0219 6.081551 +97.0239 2.55615 +153.0192 2.518048 +257.0469 2.614973 +274.0496 3.493316 +285.0417 7.192513 +302.0448 22.319519 +302.1357 2.427807 +317.0676 100 +317.1616 11.918449 +318.0716 5.647727 + +# SampleName = Isorhamnetin-3-O-rutinoside +# InChI = InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-GEBJFKNCSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +71.0403 2.264108 +85.0221 5.440933 +129.054 2.024078 +317.0686 100 +317.1623 11.504891 +318.0727 4.537998 + +# SampleName = Isorhamnetin-3-O-glucoside +# InChI = InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 +# InChIKey = CQLRUIIRRZYHHS-LFXZADKFSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +85.0216 4.398665 +97.0236 1.557039 +153.018 6.298544 +228.0423 1.677791 +229.0504 3.290049 +245.0454 1.899272 +246.0532 1.54733 +257.0457 2.318568 +273.0403 1.578883 +274.0474 3.432039 +285.0399 4.192961 +302.0427 11.116505 +317.0655 100 +317.1551 5.395024 +318.07 4.377427 +479.1189 3.997573 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +119.0463 1.04619 +153.0174 3.270011 +271.0593 100 +271.1426 5.936998 +272.0634 3.246032 +433.1129 1.008002 +579.1714 19.422908 +580.1761 1.008002 + +# SampleName = Isorhamnetin-3-O-rutinoside +# InChI = InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-GEBJFKNCSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +331.0991 53.465903 +331.1953 5.654421 +338.0396 6.663296 +339.046 10.71902 +501.0994 6.9172 +647.1588 100 +647.2896 5.272441 +648.1616 5.351084 + +# SampleName = Isorhamnetin-3-O-rutinoside +# InChI = InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-GEBJFKNCSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +331.0995 8.590604 +338.0394 3.090909 +339.0458 1.646736 +647.1588 100 +647.2834 2.156803 +648.1622 4.965833 + +# SampleName = kaempferol-3-O-robinoside-7-O-rhamnoside +# InChI = InChI=1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 +# InChIKey = PEFASEPMJYRQBW-HKWQTAEVSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +151.0033 1.077437 +227.0339 1.827103 +255.029 6.70227 +283.0237 26.989319 +284.0316 29.238985 +285.0395 23.738318 +327.0504 1.521362 +430.0904 8.317757 +431.0985 1.572096 +593.1511 90.053405 +594.1566 5.887183 +739.2086 100 +740.2128 5.159546 + +# SampleName = kaempferol-3-O-robinoside-7-O-rhamnoside +# InChI = InChI=1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 +# InChIKey = PEFASEPMJYRQBW-HKWQTAEVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +308.0297 1.25285 +309.0361 1.093264 +331.0997 13.958549 +617.1493 37.139896 +618.1532 1.674093 +763.2061 100 +763.3439 1.970984 +764.211 4.881865 + +# SampleName = kaempferol-3-O-robinoside-7-O-rhamnoside +# InChI = InChI=1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 +# InChIKey = PEFASEPMJYRQBW-HKWQTAEVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +331.0978 14.007646 +617.1477 100 +617.2756 7.305519 +618.1536 5.365691 +763.2061 72.224069 +763.3484 3.264628 +764.2084 4.414894 + +# SampleName = kaempferol-3-O-robinoside-7-O-rhamnoside +# InChI = InChI=1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 +# InChIKey = PEFASEPMJYRQBW-HKWQTAEVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +71.0392 2.220718 +85.0215 5.053561 +129.0528 2.713361 +287.0542 100 +287.1398 5.875809 +288.0573 2.229547 +433.1122 48.557975 +433.2137 1.916421 +595.1663 17.198352 +741.2242 25.48558 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0299 2.056889 +211.285 2.606424 +227.0551 51.006192 +227.966 12.685759 +228.9608 6.86339 +229.9619 2.724458 +238.9347 2.194272 +252.7765 2.881192 +253.9418 4.135062 +255.045 100 +256.0019 33.920279 +256.9638 10.731424 +257.8745 4.231811 +281.3329 2.056889 +282.9858 4.119582 +284.0458 88.660991 +285.0237 44.195046 +285.9473 11.368034 +286.8608 4.167957 +287.7623 2.056889 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +284.0419 2.624455 +285.0345 3.938977 +447.0977 100 +448.0485 13.337922 +448.9422 5.388851 +449.8728 3.13604 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +227.0361 1.31406 +255.0297 3.308804 +284.0319 17.687254 +285.0397 7.357424 +447.0934 100 +448.0963 3.750329 +895.1933 14.270696 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.0565 11.008326 +65.0388 21.230342 +65.8457 2.451434 +83.0529 32.099907 +83.8655 2.821462 +93.0713 22.849214 +93.9228 3.145236 +95.0122 3.885291 +96.035 4.856614 +106.2407 2.12766 +107.0446 86.355227 +107.9581 17.530065 +109.009 17.622572 +109.8356 2.821462 +110.8587 2.220167 +117.1232 2.081406 +118.9831 2.590194 +120.0683 4.949121 +121.0643 77.382054 +121.9168 9.898242 +122.8908 4.070305 +124.0176 4.39408 +124.9845 3.515264 +128.9623 1.988899 +131.9021 2.40518 +133.0248 3.33025 +135.075 4.255319 +136.03 3.746531 +137.0404 3.46901 +139.0623 6.614246 +143.0321 2.636448 +145.0173 3.746531 +145.9622 2.26642 +147.0458 3.977798 +148.0376 4.024052 +149.08 15.217391 +150.0403 5.689177 +151.0352 100 +151.906 16.836263 +152.7914 4.53284 +153.7569 2.497687 +155.0483 2.728955 +157.0801 2.728955 +158.0831 3.376503 +159.0621 7.446809 +159.9737 2.173913 +161.0693 9.389454 +161.9962 3.561517 +163.0228 8.741906 +164.0166 9.250694 +164.9389 3.33025 +167.0715 2.497687 +171.0791 2.312673 +173.0276 2.682701 +175.0747 3.746531 +177.0737 2.728955 +178.999 6.197965 +183.054 4.440333 +184.9905 3.052729 +187.0271 4.024052 +193.0483 2.960222 +199.0578 3.792784 +201.0829 4.301573 +203.0691 2.682701 +211.0376 3.931545 +213.0655 2.40518 +227.0285 6.197965 +229.043 2.451434 +230.0183 2.220167 +243.0412 4.579093 +245.0582 3.46901 +255.0025 2.40518 +256.0732 2.543941 +271.0311 2.035153 + +# SampleName = Kaempferol-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = RTATXGUCZHCSNG-QHWHWDPRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +282.4166 2.668633 +284.0582 11.573255 +285.0524 100 +285.9607 15.447394 +286.8346 4.798427 +287.737 2.400197 +593.1512 2.046214 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.0579 2.084477 +65.0447 5.605367 +83.0508 5.501677 +105.0589 3.885331 +107.0476 17.307106 +108.3034 2.05703 +116.2101 2.982617 +117.067 100 +117.9082 11.174138 +118.7827 3.307411 +121.0637 7.885026 +149.059 9.655383 +151.0323 11.960964 +159.0711 4.923757 +183.0617 2.856054 +227.0514 3.194572 +269.058 2.711192 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +67.0075 9.490915 +68.987 9.686139 +91.0484 22.540922 +111.0044 3.048506 +119.0466 43.459979 +119.1016 4.460129 +121.026 16.699204 +141.0694 5.286079 +145.0276 17.089653 +153.0178 100 +153.0811 9.010362 +163.0387 7.268359 +169.065 3.138609 +197.0605 3.979577 +225.0558 4.054663 +229.0505 4.099715 +243.0665 7.238324 +271.0606 57.245833 +271.1428 3.484007 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0134 5.691383 +117.0344 35.330661 +149.0245 8.136273 +151.0039 10.180361 +159.0452 2.164329 +201.0561 2.144289 +225.0562 4.368737 +227.035 2.204409 +269.045 100 +269.295 3.046092 +270.0498 3.667335 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +67.0076 1.335099 +68.9871 1.976543 +91.0487 3.587611 +115.0516 0.833504 +119.0468 5.060695 +121.0263 2.039941 +145.0279 2.565776 +153.0182 12.951948 +153.0808 0.837234 +163.0399 0.878256 +271.0606 100 +271.1437 5.342259 +272.0649 5.745026 + +# SampleName = 3,3',4',5,7-pentahydroxy flavylium +# InChI = InChI=1/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1/fC15H11O6/h16-20H/q+1 +# InChIKey = VEVZSMAEJFVWIL-UHFFFAOYSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000010000000010010001000000010000000000011100010000010110011110001010000101001111000000000000000000000000000 +68.9872 10.036439 +81.0261 9.20354 +91.0486 3.258719 +93.0281 3.394066 +105.0657 3.352421 +109.0247 34.971369 +109.0786 3.93545 +111.0044 3.529412 +115.0515 20.426861 +117.0671 3.331598 +121.026 35.533576 +121.0823 3.810515 +123.0417 9.297241 +127.0522 7.131702 +128.0603 14.742322 +129.0682 14.888079 +131.0483 3.466944 +133.0634 3.123373 +137.0221 95.793857 +137.0819 9.380531 +138.0262 3.060906 +139.0533 18.053097 +141.0691 6.246746 +143.0483 14.023946 +145.0647 5.028631 +147.0435 10.557002 +149.023 14.804789 +150.03 4.737116 +157.0647 31.87923 +160.0517 3.862572 +161.0599 9.182717 +163.0389 5.01822 +165.0183 8.693389 +167.0495 11.79594 +168.057 4.955752 +171.0444 15.762624 +175.0392 7.464862 +175.0761 4.195731 +177.0184 6.61114 +184.0521 5.549193 +185.0603 29.973972 +187.0394 3.446122 +188.0473 4.258199 +189.0546 8.027069 +195.0443 4.508069 +199.0395 6.496616 +201.0553 3.040083 +203.0715 3.102551 +212.0476 3.362832 +213.0553 84.476835 +213.129 6.153045 +214.0603 5.77824 +216.0422 12.909943 +231.0654 13.232691 +240.043 3.112962 +241.05 33.846955 +242.0568 10.557002 +258.0521 4.164498 +269.0449 8.95367 +287.0556 100 +287.1406 6.465383 +288.0597 5.757418 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +62.7565 2.558621 +65.0151 2.537931 +77.0722 3.841379 +89.0752 7.986207 +90.2187 2.475862 +91.0558 76.896552 +91.9125 9.475862 +92.9029 4.241379 +104.0592 6.234483 +105.0474 3.834483 +106.989 2.193103 +114.7521 2.124138 +116.0826 4 +117.0687 11.489655 +117.9439 2.02069 +118.8909 2.075862 +127.076 2.641379 +129.0623 2.365517 +131.0936 3.806897 +132.0513 69.855172 +133.0414 78 +133.8823 11.606897 +135.0326 38.8 +135.8874 5.565517 +136.8368 2.372414 +141.0919 3.97931 +143.076 3.682759 +151.0774 2.896552 +152.0607 3.793103 +153.0485 3.393103 +154.0581 4.37931 +155.0671 6.496552 +155.9915 2.4 +157.0185 2.489655 +159.0578 3.42069 +160.0085 3.958621 +167.0906 10.786207 +168.0707 7.537931 +169.0874 16.868966 +169.9429 3.448276 +170.9452 2.993103 +178.0943 2.406897 +179.0972 7.213793 +180.0875 39.4 +181.0255 11.337931 +182.0613 11.303448 +183.0476 9.262069 +183.976 3.731034 +185.0175 2.882759 +186.4148 2.551724 +189.8226 2.034483 +194.0992 2.806897 +195.0712 48.482759 +196.0538 34.855172 +197.0313 18.455172 +197.9339 5.531034 +198.8823 2.503448 +206.173 3.448276 +207.0893 6.524138 +208.0772 87.241379 +209.0291 34.082759 +209.9723 11.517241 +210.9529 6.758621 +212.5217 2.262069 +221.1788 3.034483 +222.1178 3.993103 +223.0614 100 +224.037 65.434483 +225.0066 25.393103 +225.9181 7.462069 +226.8116 3.17931 +227.7544 2 +251.0387 8.744828 +252.0604 11.710345 +253.0633 55.262069 +253.9465 8.531034 +254.8336 2.689655 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.018 6.191505 +132.0214 5.25558 +133.0294 4.665227 +135.0086 3.484521 +180.0582 2.332613 +195.045 4.031677 +196.0528 2.073434 +208.0528 5.485961 +209.0606 2.908567 +223.0403 5.169186 +224.0478 5.644348 +225.0554 2.390209 +253.0501 100 +253.2921 2.433405 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65.0278 1.408404 +81.0263 1.588969 +91.0486 6.812213 +119.0466 1.470781 +127.0528 1.158897 +128.0605 3.512804 +129.0684 1.437951 +131.0477 1.089954 +137.0223 9.720946 +145.0287 1.4478 +151.0536 1.112935 +152.0621 7.081418 +153.0696 5.118188 +157.0652 1.759685 +171.081 1.690742 +181.0655 8.759028 +184.0531 1.142482 +197.0604 1.454366 +199.0762 12.216021 +227.0717 5.521996 +237.056 2.760998 +255.0657 100 +255.1463 5.912672 +256.07 3.230466 + +# SampleName = 3' 4' 5 7-tetrahydroxyflavanone +# InChI = InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 +# InChIKey = SBHXYTNGIZCORC-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +67.0075 2.110839 +68.9871 2.738386 +69.0238 2.591687 +89.0324 13.259984 +111.0044 2.241239 +117.0308 11.719641 +123.0419 3.561532 +135.0427 11.426243 +145.0279 12.110839 +153.0179 85.656072 +153.0807 6.568867 +154.0219 2.04564 +163.039 50.448248 +163.1031 3.504482 +179.034 5.403423 +187.0396 2.135289 +271.0607 2.249389 +289.0712 100 +289.1563 5.484923 +290.0755 5.94947 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65.0274 8.383961 +68.9872 3.817335 +77.03 3.199676 +81.0258 13.132847 +91.0482 78.584447 +91.0971 9.09275 +93.0278 4.343864 +105.0294 5.963953 +106.0373 5.81207 +109.0244 4.546375 +115.051 6.8145 +119.0463 15.593358 +121.0257 8.414338 +127.0519 9.497772 +128.0599 36.593763 +128.1177 3.564196 +129.0678 15.54273 +131.0473 11.431754 +133.0268 4.738761 +134.0345 7.229648 +137.0219 78.766707 +137.0815 8.100446 +141.069 7.118267 +143.0849 8.191576 +145.0271 7.897934 +147.043 3.412313 +149.0226 5.477926 +151.0536 9.842041 +152.0615 66.90968 +152.1244 5.609559 +153.0692 62.069664 +153.1321 5.477926 +157.0647 14.35804 +165.0692 3.564196 +169.0645 6.804374 +170.072 3.219927 +171.0805 13.99352 +181.0648 100 +181.133 8.36371 +182.0718 10.166059 +184.0518 14.833941 +197.0597 17.152693 +198.0672 10.530579 +199.0756 51.751721 +199.147 3.756582 +209.0602 7.118267 +210.0677 3.250304 +226.0628 3.685703 +227.0706 18.114621 +237.0549 13.892264 +255.0657 14.479546 + +# SampleName = 3' 4' 5 7-tetrahydroxyflavanone +# InChI = InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 +# InChIKey = SBHXYTNGIZCORC-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +107.0454 2.152263 +125.0627 3.329218 +135.0764 25.707819 +135.9263 3.814815 +150.0796 3.045267 +151.035 100 +151.8785 12.283951 +152.7494 3.54321 +287.0719 28.872428 +287.9888 5.292181 +392.9957 2 + +# SampleName = 3' 4' 5 7-tetrahydroxyflavanone +# InChI = InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 +# InChIKey = SBHXYTNGIZCORC-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +67.0067 3.787997 +68.9864 3.265783 +69.0231 3.187841 +89.0316 13.14887 +93.027 2.938426 +97.0225 3.078722 +107.0443 3.865939 +117.0298 22.992985 +117.0854 2.361652 +123.0409 4.980514 +135.0414 21.551052 +135.1011 2.104443 +145.0262 16.09509 +153.0163 100 +153.0798 10.265004 +154.02 2.322681 +163.0374 12.790335 + +# SampleName = 3'-METHOXY-4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 +# InChIKey = IZQSVPBOUDKVDZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +92.0202 13.572188 +93.0279 12.615758 +121.0261 10.7029 +126.0296 5.829664 +137.0221 3.157735 +139.0381 3.036284 +151.0385 3.264005 +153.018 100 +153.0807 9.549112 +165.0187 3.188098 +173.0601 3.400638 +183.0445 3.764992 +200.0471 6.163656 +201.0553 11.78078 +203.0347 14.619705 +217.0505 28.935783 +218.0584 9.002581 +219.0292 6.361014 +228.0425 29.543039 +229.0501 48.808259 +229.1265 3.415819 +231.0305 9.792015 +245.0459 33.505389 +246.0529 20.995901 +256.0381 4.265978 +257.0455 18.232883 +260.0323 4.508881 +273.0407 22.529224 +274.048 26.309397 +284.0334 5.313496 +285.0401 22.134507 +301.0372 3.734629 +302.0433 31.956885 +317.0661 6.52801 + +# SampleName = 3 5 7-trihydroxy-4'-methoxyflavone +# InChI = InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 +# InChIKey = SQFSKOYWJBQGKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +63.0219 3.175443 +65.0011 2.593279 +83.0127 5.530564 +92.0257 1.720032 +104.0261 1.508336 +107.0134 12.410691 +108.0211 4.022228 +120.0214 2.646203 +132.0216 6.589045 +149.9959 1.82588 +151.0037 22.519185 +163.0039 6.880127 +164.0114 7.541678 +211.0403 1.508336 +227.0351 3.889918 +228.0426 1.56126 +255.0303 3.810532 +283.0254 2.249272 +284.0323 86.239746 +284.2869 1.720032 +285.0362 4.128076 +299.0555 100 +299.3193 2.831437 +300.06 5.133633 + +# SampleName = FLAVANONE (3,3-D2) +# InChI = InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 +# InChIKey = ZONYXWQDUYMKFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010000000010010001000000110000000000010100001000010000011100001010110101001111000000000000000000000000000 +65.0277 10.173661 +77.0303 7.510854 +79.0467 1.772793 +91.0484 2.590449 +93.028 13.29233 +103.0501 26.092619 +103.102 2.337192 +105.0293 1.54848 +119.0471 1.620839 +121.026 100 +121.082 8.342981 +122.0288 1.505065 +131.0476 23.408104 +131.1055 1.874096 +147.0436 12.228654 +152.0612 2.011577 +178.0784 16.121563 +179.086 21.099855 +181.0655 2.691751 +197.0984 1.54848 +207.0812 10.463097 +210.0681 24.356006 +225.0916 90.882779 +225.167 5.542692 +226.0946 3.610709 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65.0278 5.782965 +67.0076 5.312663 +68.9874 10.973698 +69.0253 3.292109 +89.0325 3.535969 +91.0485 80.874412 +91.0977 9.475701 +103.0506 3.797248 +107.0454 9.597631 +109.025 3.553388 +111.0044 3.448877 +115.0515 14.457412 +117.0674 4.110782 +119.0468 20.188121 +121.0262 13.917436 +127.0526 5.155896 +128.0607 3.988852 +129.0684 4.406898 +131.0479 12.053649 +131.0836 4.441735 +135.043 6.026825 +137.0226 4.476572 +141.0692 38.68664 +141.1295 3.744992 +144.057 5.173315 +145.0276 11.565929 +145.0644 7.228706 +147.0438 6.009406 +147.0796 3.100505 +149.0231 22.173837 +150.0302 4.006271 +151.0545 3.274691 +152.0613 3.866922 +153.0181 100 +153.0804 11.496255 +155.0486 6.828079 +159.044 10.851768 +159.0803 4.755269 +165.0182 8.204146 +168.0576 3.954015 +169.0652 33.548162 +173.0596 5.016548 +175.0758 3.640481 +183.0444 5.46943 +187.0407 3.239854 +187.0759 6.235847 +197.0607 36.24804 +200.0485 7.577077 +201.0545 5.051385 +213.0557 5.852639 +215.0711 33.495907 +225.0553 4.650758 +242.058 3.361784 +243.0659 16.54764 +253.0503 14.213552 +271.0606 16.721825 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.0702 12.316237 +65.0276 8.265273 +77.0768 2.45018 +83.0211 3.724273 +89.0595 6.337798 +91.0549 17.641294 +91.9634 3.070892 +105.0659 8.559294 +105.9782 2.254165 +107.0497 23.227703 +107.8089 2.711532 +114.9693 2.025482 +117.0889 7.31787 +119.0844 2.319503 +123.0513 3.887618 +128.986 2.515518 +130.0214 4.541 +131.0755 8.36328 +132.0664 29.108135 +133.0557 100 +133.9624 22.737667 +135.058 41.424371 +135.9138 6.697158 +136.8202 2.809539 +141.0467 4.279647 +143.0737 5.031036 +145.0572 2.646194 +151.026 6.991179 +152.0056 2.613525 +154.072 4.148971 +155.0772 12.152891 +156.0519 7.513884 +157.0531 16.3672 +158 7.971251 +159.0722 34.49853 +159.8858 4.639007 +161.0839 3.103561 +167.0948 5.096374 +168.0993 3.887618 +169.1026 8.101927 +170.0317 2.482849 +171.0786 6.141784 +171.9733 2.254165 +173.0701 4.442992 +178.9771 2.286834 +180.0948 19.405423 +181.0542 13.426985 +182.0383 9.604704 +183.0535 15.909833 +183.9426 3.430252 +184.9512 2.874877 +195.0648 7.121856 +196.0605 10.029402 +197.0564 5.521072 +198.057 3.724273 +199.0384 4.86769 +201.0718 8.232604 +211.0919 2.809539 +213.0498 5.22705 +223.0404 9.343352 +224.043 13.819013 +225.0337 5.978438 +225.978 2.254165 +227.0727 2.907547 +239.0484 5.063705 +240.0233 4.018295 +241.0411 3.070892 +269.0671 26.004574 +269.9571 3.789611 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65.0278 1.422846 +68.9871 1.226453 +91.0486 8.328657 +115.0515 2.633267 +119.0465 1.655311 +121.0263 1.198397 +131.0478 1.142285 +141.0689 2.877756 +145.0284 1.983968 +149.0229 3.298597 +153.0182 12.208417 +153.0797 1.026052 +159.0441 1.51503 +165.0188 1.078156 +169.0654 2.88978 +197.0604 3.122244 +215.0712 7.831663 +243.0662 5.094188 +253.0502 2.873747 +271.0606 100 +271.1437 5.695391 +272.0646 6.192385 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +93.0338 3.256513 +107.0136 1.528056 +108.0212 1.227455 +117.0346 2.47996 +143.0505 1.928858 +145.0301 1.452906 +151.0043 1.828657 +154.0431 1.152305 +155.05 1.102204 +159.0456 2.154309 +161.0246 1.152305 +163.0045 1.002004 +169.066 1.177355 +171.0456 1.503006 +183.046 1.202405 +185.0615 2.329659 +187.0406 2.179359 +211.0405 2.004008 +213.0562 1.102204 +214.0277 1.002004 +227.0353 1.653307 +229.0511 1.953908 +239.0355 2.154309 +255.0304 1.002004 +257.0461 1.177355 +285.0399 100 +285.2643 1.528056 +285.2979 3.131263 +286.0442 6.212425 + +# SampleName = 3 5 7-trihydroxy-4'-methoxyflavone +# InChI = InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 +# InChIKey = SQFSKOYWJBQGKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +63.0549 12.505747 +65.0387 7.632184 +83.0377 26.758621 +84.0306 3.126437 +92.0581 4.689655 +94.0301 4.689655 +104.0685 3.494253 +106.1794 2.712644 +107.0493 72.413793 +107.9647 21.425287 +108.8666 3.816092 +120.084 15.218391 +120.9344 2.252874 +122.052 9.333333 +131.0803 2.344828 +132.054 31.218391 +132.9288 4.367816 +133.8488 2.022989 +135.025 4.643678 +136.0365 9.241379 +150.0013 9.885057 +151.0345 100 +151.8788 14.436782 +152.778 5.103448 +153.8869 3.126437 +156.1101 4.367816 +163.0318 29.149425 +164.0306 40.735632 +164.899 6.666667 +167.0508 2.390805 +183.0544 3.724138 +184.003 3.034483 +199.0757 5.471264 +200.043 6.942529 +211.0397 6.988506 +211.9818 4.045977 +212.9485 2.436782 +227.0566 19.586207 +228.034 6.896552 +239.0176 5.103448 +240.0901 2.850575 +255.0424 20.229885 +255.9846 5.83908 +283.0561 11.908046 +284.0468 59.816092 +284.9348 10.896552 +285.9317 2.988506 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +67.0073 1.31638 +68.9873 2.030666 +89.0329 3.29095 +117.0311 1.71279 +135.0431 3.982797 +137.0221 1.611818 +139.0531 1.293942 +153.0182 14.454001 +153.0814 1.05086 +161.0235 2.449514 +241.051 1.806283 +287.0556 100 +287.1414 5.579656 +288.0596 6.641735 + +# SampleName = 3 5 7-trihydroxy-4'-methoxyflavone +# InChI = InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 +# InChIKey = SQFSKOYWJBQGKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +106.0374 7.610309 +107.0453 7.839698 +109.025 3.184456 +121.0625 4.925111 +124.0133 5.060046 +135.0428 18.364593 +137.022 8.163541 +139.0379 14.276076 +152.0098 10.376467 +153.0176 55.458103 +153.0806 5.748212 +160.0151 4.128997 +161.0599 5.802186 +165.0182 14.505465 +184.0527 7.988126 +185.0607 4.952098 +187.039 3.35987 +201.0549 21.333153 +202.0631 8.109567 +212.0476 10.511402 +213.0551 13.493456 +229.0501 84.064229 +229.1262 6.328431 +230.0577 100 +230.134 8.190528 +231.0613 3.926596 +241.0499 3.562272 +243.0302 4.102011 +257.0448 21.643503 +258.0526 74.929159 +258.1336 5.356902 +259.0566 3.400351 +269.045 15.328566 +272.0687 4.304412 +285.0392 6.571313 +286.0475 24.67953 +301.0712 24.24774 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +68.9873 2.659342 +109.0251 2.36594 +121.0261 2.615644 +127.0524 2.765466 +137.0222 6.579687 +153.0182 11.380236 +155.0494 3.452151 +165.0187 4.257444 +201.056 4.007741 +229.0508 9.544915 +257.0457 5.006555 +285.0407 2.378426 +303.0505 100 + +# SampleName = Kaempferol-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = RTATXGUCZHCSNG-QHWHWDPRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.0025 1.021412 +211.0391 1.141782 +227.0341 10.943287 +229.0497 4.525463 +255.0291 21.875 +256.0351 2.938657 +257.0442 3.021412 +284.0315 33.454861 +285.0393 48.015046 +286.0436 2.587384 +593.1506 100 +594.1561 7.627315 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +85.0219 4.291247 +97.0235 1.688632 +121.0266 2.464789 +127.0374 1.419014 +145.0493 1.36167 +153.0181 4.487425 +165.0188 2.426056 +213.0558 1.796781 +258.054 1.165996 +287.0556 100 +287.1418 5.880282 +288.0598 5.513078 +449.1115 2.731891 +449.2889 3.774145 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +185.0425 4.10066 +308.0283 5.732948 +309.0381 9.774477 +471.0903 100 +471.1988 3.689494 +472.0945 9.488449 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +68.9872 11.877875 +69.0282 3.304057 +81.026 5.36735 +93.028 4.502997 +95.0438 6.287467 +105.0294 3.359822 +109.0246 18.207166 +111.0042 10.38617 +115.0511 3.638645 +117.0668 5.799526 +121.0261 16.743343 +123.0413 5.84135 +127.0524 9.047818 +131.0479 6.008644 +135.043 5.158232 +137.0221 57.99526 +137.0833 7.862819 +145.0277 3.22041 +145.0642 10.288582 +149.0232 4.614527 +153.0177 100 +153.0819 11.236582 +155.0487 21.24634 +159.0434 3.541057 +161.0596 7.40276 +163.0389 9.730935 +165.0184 26.139691 +165.0844 3.22041 +166.0256 4.405409 +173.0598 20.298341 +179.0338 5.674055 +183.0444 20.688694 +187.0394 13.745992 +201.0551 43.161857 +201.1284 4.391468 +211.04 6.580231 +219.0666 3.415586 +228.0422 9.535759 +229.05 80.55207 +229.1272 6.914819 +239.0343 5.72982 +245.0452 3.931409 +247.0602 3.847762 +257.0448 26.000279 +274.0472 7.988289 +285.0401 9.953994 +303.0505 21.971281 + +# SampleName = Isorhamnetin-3-O-rutinoside +# InChI = InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-GEBJFKNCSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +151.0034 1.28318 +227.035 1.28247 +243.029 7.459191 +255.0288 4.721079 +257.0444 1.380412 +271.024 12.97374 +272.031 2.176721 +285.0403 2.960256 +299.0188 17.721789 +300.0263 15.727466 +301.0312 1.017743 +314.0421 19.28318 +315.05 49.318666 +316.0529 2.219304 +623.1612 100 +624.1644 6.616749 + +# SampleName = apigenin-7-O-glucoside +# InChI = InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KMOUJOKENFFTPU-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +107.0135 3.455099 +117.0343 2.581431 +151.0037 4.630137 +211.0397 5.549467 +239.0344 5.671233 +240.0427 5.841705 +267.0296 3.34551 +268.0371 88.307458 +269.0445 33.302892 +270.0492 2.082192 +431.0978 100 +432.1025 10.304414 + +# SampleName = Gibberellin A20 +# InChI = InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = OXFPYCSNYOFUCH-KQBHUUJHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.09786800004122 +# MSLevel = MS2 +# IonizedPrecursorMass = 331 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000001100001001010011001000100110100001001111011000110110010111001010110101100111000000000000000000000000000 +83.033 1.751087 +144.727 1.233947 +146.7 2.125863 +170.959 2.28703 +172.524 1.124584 +173.224 2.48529 +224.994 8.22461 +225.618 1.100026 +242.547 3.188795 +243.328 7.647736 +269.363 5.289076 +286.575 2.490407 +287.141 50.601177 +287.692 6.401893 +313.014 2.550524 +330.421 3.688923 +331.022 100 +331.609 11.407009 + +# SampleName = Gibberellin A9 +# InChI = InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1 +# InChIKey = MHVYWTXXZIFXDT-YGNOGLJPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -160.18324800000983 +# MSLevel = MS2 +# IonizedPrecursorMass = 315 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000000100001001010001001000100110100001001111001000110110010111001010110101100111000000000000000000000000000 +270.798 1.209038 +271.546 2.398967 +314.456 8.717883 +315.172 100 + +# SampleName = N6-Isopentenyladenine-9-glucoside +# InChI = InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = XEHLLUQVSRLWMH-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.1948360000124 +# MSLevel = MS2 +# IonizedPrecursorMass = 366 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111110111111011111111111000000000000000000000000000 +68.788 3.310606 +84.748 2.271645 +96.67 1.426407 +135.882 100 +147.275 1.043831 +147.844 23.598485 +203.981 19.859307 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.54477200001338 +# MSLevel = MS2 +# IonizedPrecursorMass = 352 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +135.876 47.84699 +147.914 1.49352 +184.955 3.503344 +201.965 10.660535 +219.986 100 + +# SampleName = Gibberellin A5 +# InChI = InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = ZOWHLBOPCIHIHW-KQBHUUJHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -139.44780399998535 +# MSLevel = MS2 +# IonizedPrecursorMass = 329 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000001100001001010011001000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +144.859 2.372687 +241.123 5.78326 +284.996 4.555947 +329.062 100 + +# SampleName = Gibberellin A4 +# InChI = InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 +# InChIKey = RSQSQJNRHICNNH-NFMPGMCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.09786800004122 +# MSLevel = MS2 +# IonizedPrecursorMass = 331 +# NumPeaks = 151 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011001000100010100001001111011000110110010111001010110101100111000000000000000000000000000 +50.627 1.140367 +57.081 4.781188 +58.716 1.416379 +59.794 4.528782 +60.765 6.322862 +68.874 2.800073 +70.12 5.801707 +70.968 2.426003 +73.227 5.743599 +78.01 1.999274 +78.653 8.23679 +79.367 5.213365 +85.742 1.051389 +86.956 1.608861 +88.088 5.854367 +88.851 1.685128 +94.151 1.23116 +97.854 4.615943 +98.742 4.209188 +99.661 1.708734 +102.891 1.134919 +107.09 2.578536 +107.849 2.694752 +109.041 2.017432 +109.941 1.109497 +116.712 5.049936 +117.581 5.730888 +118.766 2.847285 +126.429 7.606682 +127.278 5.480298 +136.063 6.840385 +136.979 4.443436 +137.779 1.37643 +145.972 5.298711 +146.67 3.032504 +150.532 1.091338 +153.588 1.289268 +154.749 3.272199 +155.624 4.281823 +156.535 17.307064 +165.14 2.217178 +166.042 2.662066 +173.89 2.500454 +174.751 7.165426 +175.46 1.775922 +178.399 1.503541 +179.87 1.300163 +183.029 1.601598 +184.004 4.374433 +185.909 1.025967 +191.606 1.612493 +193.451 3.019793 +194.221 2.429635 +195.214 43.362993 +196.044 1.082259 +197.097 1.790449 +200.954 0.991465 +202.02 2.080988 +202.801 1.000545 +203.809 2.538587 +210.725 1.242056 +213.092 100 +213.937 1.68876 +214.949 4.127474 +215.877 1.245687 +222.703 3.406573 +223.47 1.612493 +225.237 3.831487 +230.016 1.539858 +231.126 1.242056 +232.077 3.713456 +232.864 1.044126 +234.111 1.274741 +234.655 4.069366 +235.522 1.291084 +238.93 46.050481 +239.805 2.262575 +241.87 1.013256 +242.958 1.962956 +243.892 3.070637 +244.7 2.500454 +251.044 34.574178 +251.947 1.953877 +252.911 2.460505 +253.8 2.111858 +257.121 32.413292 +257.918 0.962411 +258.923 1.85582 +262.896 2.360632 +267.23 1.325586 +269.358 11.614309 +270.433 2.27347 +271.585 3.295805 +272.411 3.920465 +274.452 1.265662 +279.986 1.265662 +282.407 2.4714 +286.928 6.918467 +287.73 1.975667 +290.441 2.976212 +291.434 4.354458 +292.155 1.358271 +292.871 1.005992 +296.215 1.24024 +300.241 2.564009 +305.094 1.496277 +306.342 1.120392 +309.86 3.364808 +310.899 2.818231 +311.69 2.051934 +312.487 15.587434 +313.33 12.603959 +314.566 1.222081 +319.535 3.858725 +320.204 1.641547 +324.996 1.463592 +327.116 1.09497 +328.533 2.816415 +329.138 0.956964 +329.905 2.120937 +330.759 22.988923 +334.775 1.599782 +338.115 1.124024 +339.028 3.947703 +344.186 2.282549 +347.639 2.155439 +348.517 5.427638 +349.868 1.472671 +352.361 1.465408 +353.814 1.6361 +357.26 1.77229 +357.983 3.17959 +359.21 1.565281 +361.213 1.282005 +363.244 2.115489 +366.838 1.005992 +367.502 4.303614 +368.383 4.203741 +369.841 1.098602 +370.961 2.509533 +371.718 1.518068 +376.455 1.040494 +378.287 1.6361 +379.631 1.583439 +383.639 1.505357 +386.384 2.945342 +387.473 5.707282 +388.181 1.705103 +391.826 1.222081 +395.834 3.473761 +396.92 1.412747 + +# SampleName = trans-Zeatin riboside-O-glucoside +# InChI = InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1 +# InChIKey = MVMBTNNVZQRZQT-HWVHKTANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -214.36819200005175 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001111011101011101011110111110101111011111111111000000000000000000000000000 +85.309 1.351883 +136.394 15.947161 +145.365 2.078696 +148.277 2.434233 +202.381 27.318718 +220.436 57.588533 +268.581 1.881394 +334.67 1.464868 +351.975 3.695897 +352.602 12.827431 +382.549 100 +383.109 2.084317 +513.943 4.887577 +514.69 21.63294 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -161.54477200001338 +# MSLevel = MS2 +# IonizedPrecursorMass = 352 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +118.771 0.960426 +135.852 100 +147.887 4.879913 +158.897 2.49345 +174.896 1.521288 +184.959 11.850437 +201.94 8.195961 +219.942 16.06441 + +# SampleName = N6-Isopentenyladenine-9-glucoside +# InChI = InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = XEHLLUQVSRLWMH-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.1948360000124 +# MSLevel = MS2 +# IonizedPrecursorMass = 366 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111110111111011111111111000000000000000000000000000 +204.019 10.195844 +365.465 1.532123 +366.012 100 + +# SampleName = trans-Zeatin riboside-O-glucoside +# InChI = InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1 +# InChIKey = MVMBTNNVZQRZQT-HWVHKTANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -214.36819200005175 +# MSLevel = MS2 +# IonizedPrecursorMass = 514 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001111011101011101011110111110101111011111111111000000000000000000000000000 +84.6 7.246025 +86.572 1.307195 +96.611 3.398006 +98.602 1.066559 +109.154 1.084613 +126.353 0.980598 +126.96 2.45675 +135.861 58.393964 +144.828 4.955538 +147.851 14.572891 +184.597 7.85772 +185.252 6.626246 +201.879 95.068715 +219.915 100 +352.028 4.14713 +381.384 5.419025 +382.222 7.456211 + +# SampleName = dihydrozeatin-9-b-D-glucoside +# InChI = InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16-/m1/s1 +# InChIKey = DRPMMLWYLAPTPK-UFZVAZPKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -187.75951999998597 +# MSLevel = MS2 +# IonizedPrecursorMass = 384 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010011000001001010110110100011110011110110011000111100111101110011101011101011110111111101111011111111111000000000000000000000000000 +135.882 1.98515 +222.003 100 +383.432 3.712454 +384.073 13.476207 + +# SampleName = Dihydrozeatin riboside +# InChI = InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 +# InChIKey = DBVVQDGIJAUEAZ-YXYADJKSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.1948360000124 +# MSLevel = MS2 +# IonizedPrecursorMass = 354 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010011000001001010110110100011110011110110011000111100111101110011101011101011110111011101111011111111111000000000000000000000000000 +135.924 4.270738 +147.848 1.177304 +222.015 100 +353.917 3.57918 + +# SampleName = N6-Isopentenyladenine-7-glucoside +# InChI = InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = ORUWKZNXHJIZKV-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.1948360000124 +# MSLevel = MS2 +# IonizedPrecursorMass = 366 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111110111111011111111111000000000000000000000000000 +135.845 26.569201 +147.82 2.261696 +203.97 100 +365.406 1.557505 +366.102 5.750487 + +# SampleName = Gibberellin A1 +# InChI = InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = JLJLRLWOEMWYQK-OBDJNFEBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -150.01248799995892 +# MSLevel = MS2 +# IonizedPrecursorMass = 347 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011001000100010100001001111011000110110010111001010110101100111000000000000000000000000000 +52.957 1.405296 +68.727 4.427173 +70.908 5.268279 +72.632 8.84859 +73.227 3.488774 +82.799 13.834197 +92.908 1.261946 +94.359 3.015544 +98.884 1.955095 +105.172 3.393782 +106.887 1.183074 +108.436 2.560737 +109.139 1.018998 +118.664 1.969488 +127.601 1.668969 +132.452 5.630973 +136.179 1.108233 +137.287 2.645941 +143.389 1.251583 +144.497 10.719632 +145.035 45.998849 +148.812 1.589522 +156.923 21.335636 +157.485 4.178469 +160.359 1.737478 +161.111 4.82844 +162.651 7.179044 +169.027 6.11399 +170.952 9.142199 +172.418 5.64479 +173.053 21.255037 +177.369 3.206102 +180.95 2.84859 +184.573 1.953944 +185.094 24.968336 +188.516 7.81232 +189.367 3.478411 +191.43 1.927461 +197.387 4.549223 +198.766 13.82844 +199.72 21.15141 +200.754 9.170984 +201.521 6.07369 +203.033 7.553253 +203.622 0.98791 +210.961 7.334485 +212.825 15.037421 +217.541 1.399539 +220.853 4.507196 +223.252 1.990213 +225.103 1.653425 +228.563 48.364997 +229.238 100 +232.917 1.12205 +236.776 1.998849 +239.19 3.031088 +240.285 2.237191 +241.437 19.694876 +244.753 4.071963 +247.69 2.895797 +255.135 2.092113 +256.601 8.721934 +257.535 2.656304 +258.603 1.396085 +259.243 11.69833 +260.417 0.978699 +267.517 2.806563 +272.48 1.896949 +273.197 48.267127 +284.459 2.590674 +285.173 40.103627 +289.469 1.080023 +297.489 1.439839 +298.415 1.098446 +299.436 1.062176 +302.288 3.561313 +303.342 6.954519 +329.559 6.11399 +346.344 2.317789 +347.155 3.815199 +363.839 1.015544 +377.737 1.331031 +392.816 1.237191 + +# SampleName = Gibberellin A29 +# InChI = InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = BKBYHSYZKIAJDA-WWSAFQOPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -150.01248799995892 +# MSLevel = MS2 +# IonizedPrecursorMass = 347 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011001000100100100001001111011000110110010111001010110101100111000000000000000000000000000 +258.522 1.321288 +259.205 7.725844 +302.737 2.00707 +303.457 2.678319 +346.483 1.710134 +347.052 100 +347.599 7.85546 + +# SampleName = trans-Zeatin-7-glucoside +# InChI = InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = HTDHRCLVWUEXIS-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -172.10945599998695 +# MSLevel = MS2 +# IonizedPrecursorMass = 382 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111110101111011111111111000000000000000000000000000 +135.942 9.979832 +201.828 3.512605 +219.424 1.656471 +219.963 100 +220.567 2.489076 +381.743 5.579832 +382.524 3.47563 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -70.60452799998984 +# MSLevel = MS2 +# IonizedPrecursorMass = 176 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +106.638 1.350515 +116.795 4.046089 +129.816 100 +157.187 1.955124 +157.941 9.690722 +175.821 32.213463 +176.428 1.156458 + +# SampleName = Gibberellin A3 +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = IXORZMNAPKEEDV-OBDJNFEBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -134.36242400001674 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +54.626 1.310638 +64.328 2.306383 +65.235 1.655319 +70.469 6.638298 +71.199 1.826596 +73.619 1.006915 +74.45 1.31383 +80.375 1.632979 +82.65 9.159574 +93.991 1.028723 +103.508 2.190426 +104.489 1.333511 +113.146 1.792553 +119.296 1.336702 +122.646 1.497872 +142.879 100 +145.419 2.592553 +151.085 1.012234 +152.079 1.035638 +154.766 3.859043 +160.516 2.461702 +161.31 5.531915 +169.287 1.305319 +170.282 1.230851 +172.544 1.339894 +180.79 2.328191 +182.482 7.478723 +183.543 2.597872 +185.618 1.232447 +199.56 1.573404 +200.55 3.01117 +201.157 6.914894 +208.163 1.104255 +209.096 1.42234 +211.601 2.533511 +213.091 6.845745 +218.194 0.975532 +219.151 3.180851 +220.616 19.473404 +221.208 48.409574 +226.491 1.994681 +227.027 32.845745 +227.691 1.724468 +230.674 1.3 +237.241 2.113298 +238.421 4.278191 +239.208 53.829787 +257.329 12.425532 +258.769 1.144681 +267.874 0.977128 +270.441 6.351064 +273.356 1.90266 +283.207 11.638298 +296.192 1.293085 +300.641 12.994681 +301.378 3.112766 +315.337 2.081383 +318.786 5.238298 +326.951 1.156383 +327.525 1.477128 +335.027 1.157979 +344.628 5.43617 +345.217 19.340426 +353.267 1.81117 +363.194 1.246809 +372.33 1.354255 +373.225 1 +392.309 1.391489 +393.177 1.135106 + +# SampleName = dihydrozeatin-9-b-D-glucoside +# InChI = InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16-/m1/s1 +# InChIKey = DRPMMLWYLAPTPK-UFZVAZPKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -187.75951999998597 +# MSLevel = MS2 +# IonizedPrecursorMass = 384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010011000001001010110110100011110011110110011000111100111101110011101011101011110111111101111011111111111000000000000000000000000000 +221.974 20.007704 +383.345 7.128916 +383.992 100 + +# SampleName = Gibberellin A4 +# InChI = InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 +# InChIKey = RSQSQJNRHICNNH-NFMPGMCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.09786800004122 +# MSLevel = MS2 +# IonizedPrecursorMass = 331 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011001000100010100001001111011000110110010111001010110101100111000000000000000000000000000 +57.761 0.953387 +58.912 1.216905 +60.958 2.998757 +72.374 2.203853 +96.746 1.084525 +97.585 1.352393 +116.62 1.190802 +136.512 1.563083 +137.371 0.965817 +144.99 1.353014 +154.48 1.550031 +155.279 1.157862 +169.044 4.740833 +174.189 1.392169 +175.062 1.586078 +182.468 4.586078 +187.404 1.740833 +193.021 1.026725 +193.702 0.956495 +202.242 1.380982 +203.183 0.966439 +212.161 1.062772 +213.152 27.66936 +214.491 1.137974 +224.553 10.957116 +225.342 37.495339 +232.748 1.088875 +240.782 1.093847 +242.743 34.947172 +243.528 12.386576 +250.438 1.058421 +251.06 5.736482 +251.976 1.220012 +254.088 1.889372 +256.573 9.676818 +257.405 18.999378 +260.998 1.307023 +266.699 5.193288 +268.917 51.758856 +269.627 5.497203 +271.431 1.267247 +285.089 1.550031 +286.99 20.223741 +287.668 5.316346 +289.359 1.206339 +291.035 1.029211 +299.193 1.154133 +309.476 1.61964 +310.403 1.137352 +312.483 3.218148 +313.079 24.400249 +327.699 1.003729 +328.898 1.292728 +330.515 36.22747 +331.123 100 +331.642 1.487881 +347.417 1.747048 +348.654 1.039776 +357.198 1.066501 +365.98 1.113735 +375.778 1.12803 +377.074 1.242387 +385.664 0.957738 +387.155 1.316346 +395.669 1.349285 + +# SampleName = trans-Zeatin-O-glucoside +# InChI = InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = UUPDCCPAOMDMPT-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -172.10945599998695 +# MSLevel = MS2 +# IonizedPrecursorMass = 382 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000000010000001001110110110000011100001011110001000100100110001111001101011101011110111110101111011111111111000000000000000000000000000 +80.856 2.756723 +84.68 17.474821 +86.374 1.636383 +96.564 2.31544 +99.07 1.050774 +103.039 1.030942 +109.085 1.375766 +126.658 8.010591 +135.21 6.664936 +135.829 81.476482 +136.471 2.180459 +144.445 2.375662 +145.158 6.223653 +147.717 15.460492 +148.308 4.617381 +177.403 1.230402 +184.436 2.883397 +185.057 25.781331 +201.366 12.947773 +201.905 100 +202.565 16.021182 +219.41 7.785277 +220.043 97.206936 +220.594 3.299761 +381.979 4.559236 + +# SampleName = Dihydrozeatin +# InChI = InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15) +# InChIKey = XXFACTAYGKKOQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -134.93610000000444 +# MSLevel = MS2 +# IonizedPrecursorMass = 222 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000011000000001010110110000001100001010110011000101100110101110001001010101011100101001101101011110111111000000000000000000000000000 +68.837 0.964588 +135.927 7.035412 +147.896 2.294842 +204.084 1.663587 +222.02 100 + +# SampleName = Gibberellin A7 +# InChI = InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 +# InChIKey = SEEGHKWOBVVBTQ-NFMPGMCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -139.44780399998535 +# MSLevel = MS2 +# IonizedPrecursorMass = 329 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000010100001001010001000000100000100001001111010000110110010111001010110101100111000000000000000000000000000 +72.944 0.984897 +171.366 1.29956 +184.767 5.363636 +185.38 1.608504 +196.265 1.05176 +197.222 1.212903 +210.439 1.743402 +211.079 19.57478 +211.605 1.465689 +222.432 2.117302 +223.053 100 +223.589 2.624633 +239.5 2.104106 +240.729 3.576246 +241.432 1.68915 +248.824 1.587977 +254.441 1.037537 +255.372 5.315249 +257.464 1.068915 +266.559 3.366569 +267.368 3.233138 +284.958 2.846041 +311.321 1.292082 +328.67 3.793255 +329.303 6.43695 + +# SampleName = Gibberellin A8 +# InChI = InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 +# InChIKey = WZRRJZYYGOOHRC-UQJCXHNCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.92710800004716 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010001001000000001000001000100000010000011100001001010011001000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +160.678 1.228352 +256.633 1.2322 +257.329 4.830019 +274.933 15.734445 +275.636 1.006414 +318.633 3.530468 +319.437 3.42399 +362.341 7.953817 +362.984 100 +363.586 8.210391 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -119.28603600000542 +# MSLevel = MS2 +# IonizedPrecursorMass = 220 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +64.744 1.313559 +66.73 8.556754 +91.858 6.302003 +93.797 5.4019 +104.51 2.917309 +108.922 1.678223 +118.345 4.40036 +118.947 61.248074 +120.526 1.787365 +127.164 2.032614 +131.497 1.775809 +134.494 1.949153 +135.192 6.628146 +135.909 100 +146.382 1.241012 +147.88 3.825116 +156.168 1.638418 +157.627 1.015023 +158.543 0.991654 +159.214 1.260144 +173.116 1.141371 +174.553 1.195814 +185.064 5.810221 + +# SampleName = Indole-3-acetyl-L-alanine +# InChI = InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) +# InChIKey = FBDCJLXTUCMFLF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -107.71830799995996 +# MSLevel = MS2 +# IonizedPrecursorMass = 247 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001110011000010011001011100001010111011000011000010100101010101100111111111111000000000000000000000000000 +89.767 51.042345 +129.299 8.703583 +129.876 100 +158.101 2.82671 +164.52 2.472964 +187.65 1.006515 +200.375 1.743974 +201.039 17.237785 +205.839 2.311401 +229.03 3.415635 +246.536 6.729642 +247.198 16.247557 + +# SampleName = Gibberellin A19 +# InChI = InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 +# InChIKey = VNCQCPQAMDQEBY-YTJHIPEWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -165.66255200001478 +# MSLevel = MS2 +# IonizedPrecursorMass = 361 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000000000000001000000000100000000000001100001001010011001000100110100001001111011000100110010111001010110101100111000000000000000000000000000 +228.867 1.347418 +273.205 3.52221 +317.131 6.872517 +360.477 10.599494 +361.083 100 +361.622 5.561575 + +# SampleName = Gibberellin A24 +# InChI = InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 +# InChIKey = QQRSSHFHXYSOMF-CXXOJBQZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.7479319999834 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000000000000001000000000100000000000001100001001010001001000100110100001001011010000100110000111001000110101100111000000000000000000000000000 +344.391 1.380935 +345.016 100 +345.649 1.026418 + +# SampleName = Daidzein-8-C-glucoside +# InChI = InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 +# InChIKey = HKEAFJYKMMKDOR-VPRICQMDSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +239.0749 6.096356 +240.0829 5.688697 +267.0706 87.21433 +267.1558 16.139592 +268.0782 42.371834 +268.1632 8.350834 +269.085 5.273008 +279.0712 12.649784 +281.0865 21.544163 +281.1736 3.464484 +292.0779 4.14021 +293.0872 6.014206 +295.0663 3.470043 +297.0815 100 +297.1714 16.763434 +298.0852 5.006794 +307.1026 31.896232 +307.1939 5.544163 +309.0825 5.168623 +321.0818 19.277332 +321.1743 3.161211 +335.0974 5.704138 +351.0939 4.545398 +363.0942 6.911674 +381.1055 3.788141 + +# SampleName = Daidzein-8-C-glucoside +# InChI = InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 +# InChIKey = HKEAFJYKMMKDOR-VPRICQMDSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +91.0488 2.156146 +107.046 2.600775 +121.0261 2.978959 +165.0709 6.677741 +183.0811 3.25969 +195.0816 3.145072 +211.0766 3.413621 +223.0772 3.818383 +239.0715 31.400886 +239.1495 2.055371 +240.079 12.65227 +267.0663 53.953488 +267.1487 3.213178 +268.0738 29.911406 +269.0811 3.111849 +279.0666 8.444075 +281.0824 11.256921 +293.0833 2.703765 +295.0614 2.93577 +297.0768 72.535991 +297.1636 4.240864 +298.0804 3.328904 +307.0981 15.963455 +309.0772 3.101883 +321.0769 19.23588 +327.089 3.88206 +335.0933 7.82392 +351.0878 17.464009 +363.0879 12.956811 +381.0983 21.129568 +399.1096 23.228128 +417.1186 100 +417.2224 5.736434 +418.1232 6.124031 + +# SampleName = Quercetin-3-O-arabinoglucoside +# InChI = InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 +# InChIKey = YNMFDPCLPIMRFD-KSPKLRDJSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011110011000011110011110001011110101001111000000000000000000000000000 +151.0034 3.938113 +178.9981 2.209057 +227.034 1.245283 +243.0294 3.93283 +254.0221 1.202264 +255.029 11.041509 +271.024 22.762264 +272.0296 2.291321 +300.0265 48.867925 +301.0341 25.079245 +302.039 1.329811 +595.1299 100 +596.1342 8.090566 + +# SampleName = Quercetin-3-O-arabinoglucoside +# InChI = InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 +# InChIKey = YNMFDPCLPIMRFD-KSPKLRDJSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011110011000011110011110001011110101001111000000000000000000000000000 +73.0206 3.079354 +85.0232 3.040028 +115.0384 2.06882 +303.0562 100 +303.1472 17.029494 +304.0595 3.371489 + +# SampleName = Quercetin-3-O-arabinoglucoside +# InChI = InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 +# InChIKey = YNMFDPCLPIMRFD-KSPKLRDJSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011110011000011110011110001011110101001111000000000000000000000000000 +229.0683 5.486308 +317.0834 99.660057 +317.1766 15.514636 +318.0853 2.636449 +324.0227 4.143532 +325.031 4.472144 +487.0843 3.338999 +619.1275 100 +619.254 9.20491 +620.1286 4.428706 + +# SampleName = Quercetin-3-O-arabinoglucoside +# InChI = InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 +# InChIKey = YNMFDPCLPIMRFD-KSPKLRDJSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011110011000011110011110001011110101001111000000000000000000000000000 +73.0188 2.986801 +85.0209 2.459459 +97.023 1.539912 +115.0351 1.630421 +133.0478 1.371464 +137.0207 1.033941 +145.0482 1.5066 +153.0163 1.240729 +165.0175 1.291012 +229.0488 1.897549 +257.044 1.316782 +303.049 100 +303.1367 5.510371 +304.0512 2.542426 +435.0922 2.350094 +465.1024 4.370836 +597.1456 10.364551 +597.3448 1.089252 + +# SampleName = Quercetin-3-O-beta-glucopyranosyl-6''-acetate +# InChI = InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1 +# InChIKey = IGLUNMMNDNWZOA-LNNZMUSMSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110010001001011100011000111110011110001011110101101111000000000000000000000000000 +151.0361 5.913714 +179.0325 3.832573 +243.0332 3.088975 +254.0505 2.340699 +255.0475 12.451771 +255.9445 2.699638 +271.0415 25.27768 +271.9783 5.799135 +272.9527 2.664562 +297.8257 2.51023 +298.9233 3.38127 +300.0408 100 +301.0128 35.44955 +301.924 7.414942 +302.856 3.33801 + +# SampleName = Quercetin-3-O-beta-glucopyranosyl-6''-acetate +# InChI = InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1 +# InChIKey = IGLUNMMNDNWZOA-LNNZMUSMSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110010001001011100011000111110011110001011110101101111000000000000000000000000000 +69.0236 1.970046 +81.0256 4.160522 +85.0212 1.955453 +97.023 2.069892 +109.0243 5.231951 +127.0368 3.96851 +137.0222 1.956989 +153.0174 2.727343 +165.0184 1.794931 +187.0596 5.830261 +201.0548 1.529954 +229.0497 3.271889 +257.0442 2.324885 +303.0492 100 +303.1373 6.231951 +304.0526 3.872504 +507.1139 11.797235 + +# SampleName = Quercetin-3-O-beta-glucopyranosyl-6''-acetate +# InChI = InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1 +# InChIKey = IGLUNMMNDNWZOA-LNNZMUSMSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110010001001011100011000111110011110001011110101101111000000000000000000000000000 +107.013 1.112703 +108.0215 1.301895 +148.0167 1.264666 +151.0032 5.339576 +163.0031 1.580551 +178.9977 2.656814 +199.0396 1.829874 +211.0395 1.238718 +215.0339 1.18231 +226.0265 1.763312 +227.0343 3.696977 +243.0294 11.020984 +254.0201 1.854693 +255.0291 20.295578 +271.024 47.360108 +272.0298 3.302121 +299.0187 1.229693 +300.0269 75.124097 +301.0343 30.911552 +302.0355 1.587319 +463.0892 2.131092 +505.0982 100 +506.1018 6.228565 + +# SampleName = Quercetin-3-O-beta-glucopyranosyl-6''-acetate +# InChI = InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1 +# InChIKey = IGLUNMMNDNWZOA-LNNZMUSMSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110010001001011100011000111110011110001011110101101111000000000000000000000000000 +227.0528 4.722119 +324.024 5.471839 +325.0313 6.661693 +529.0958 100 +529.2089 3.86423 +530.1005 8.46699 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +71.0408 11.699402 +71.085 3.379163 +85.0229 14.543126 +85.0711 4.173356 +129.0549 1.558497 +137.024 1.742101 +153.0208 2.18702 +165.0206 2.966695 +229.0533 3.87105 +257.0491 3.374893 +285.0442 1.865927 +303.0555 100 +303.1464 17.275833 +304.0588 6.326217 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +107.0131 2.57931 +108.0209 2.349425 +121.0288 2.338697 +148.0157 2.28659 +151.0029 10.582375 +163.0025 2.891954 +178.9979 5.42682 +199.0392 3.281226 +211.0398 2.487356 +215.0341 2.435249 +227.034 5.351724 +243.0289 13.183142 +245.044 2.412261 +255.0292 23.816092 +256.0335 3.169349 +271.0242 50.114943 +272.029 6.784674 +300.0267 76.796935 +301.0339 64.35249 +302.0381 7.36092 +447.0927 100 +448.0957 15.101916 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +71.0396 8.345695 +71.083 1.176717 +85.0216 12.495969 +85.0689 1.328281 +129.053 5.346662 +137.0221 2.323122 +147.0644 1.073202 +153.0179 3.353757 +165.0181 1.75395 +201.0554 1.527572 +229.05 3.689133 +257.0456 2.121251 +285.0397 1.056756 +303.05 100 +303.1384 6.052886 +304.0539 6.101258 +449.1084 2.332473 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +85.0217 1.118979 +169.0464 5.92192 +324.0244 1.541491 +325.0317 39.27666 +325.1217 1.906371 +326.0354 2.367754 +470.1003 1.405611 +471.0903 100 +471.1987 3.574447 +472.095 8.007436 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +300.0338 6.694411 +301.0363 13.088585 +302.0193 2.317776 +447.0999 100 +448.0407 13.608799 +448.9214 4.91082 +449.7783 2.016944 + +# SampleName = 4'-hydroxyisoflavone-7-O-glucoside +# InChI = InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KYQZWONCHDNPDP-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +91.0183 3.062928 +132.0211 8.052336 +135.0079 4.319003 +167.0504 2.413707 +195.0447 18.105919 +196.051 2.057321 +208.0524 4.048598 +223.0391 28.012461 +224.0466 7.546417 +251.0347 16.934579 +252.042 100 +253.0497 33.595016 +415.1029 75.277259 +416.1048 5.127726 + +# SampleName = 4'-hydroxyisoflavone-7-O-glucoside +# InChI = InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KYQZWONCHDNPDP-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +132.0538 4.498296 +195.0736 3.833901 +208.1165 4.169506 +209.0986 2.194208 +223.0632 15.136286 +224.0282 8.739353 +224.9222 2.087734 +250.0234 3.156729 +251.054 14.097104 +252.0571 100 +253.0063 30.221465 +253.9025 7.248722 +254.8013 2.83816 + +# SampleName = 4'-hydroxyisoflavone-7-O-glucoside +# InChI = InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KYQZWONCHDNPDP-QNDFHXLGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +277.0486 40.246979 +277.1352 6.117381 +439.1005 100 +439.2097 11.81782 +440.1049 10.487319 + +# SampleName = 4'-hydroxyisoflavone-7-O-glucoside +# InChI = InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KYQZWONCHDNPDP-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +77.053 4.783422 +89.0702 10.294118 +90.1755 3.068627 +91.0519 78.966132 +91.9284 9.474153 +92.9627 6.047237 +104.0122 5.957219 +115.9591 3.519608 +117.0544 11.105169 +118.8483 3.519608 +127.0337 3.158645 +131.0682 3.88057 +132.0579 72.754011 +133.0519 77.290553 +133.8754 12.183601 +135.0351 39.393939 +135.868 5.957219 +141.1102 4.332442 +143.1143 3.708556 +152.085 4.151515 +154.0533 3.88057 +155.0558 5.86631 +160.0209 4.332442 +167.068 10.926916 +168.0514 7.603387 +169.081 18.565062 +169.8922 3.42959 +170.823 3.97148 +179.0358 6.498217 +180.0802 38.663102 +181.0141 11.702317 +182.0468 13.039216 +183.0282 10.650624 +183.9125 3.610517 +184.9803 3.790553 +189.9332 3.42959 +195.0587 44.803922 +196.0448 32.040998 +197.0821 17.424242 +198.0479 5.595365 +206.0547 3.790553 +207.0838 7.672014 +208.077 91.71123 +209.0157 32.361854 +209.9138 11.57754 +210.9216 8.213012 +211.7968 3.339572 +221.2186 3.42959 +222.0843 3.249554 +223.063 100 +224.0493 67.45098 +224.9829 20.579323 +225.8784 8.483957 +251.063 9.518717 +252.0654 12.156863 +253.0708 50.846702 +253.8785 8.30303 + +# SampleName = 4'-hydroxyisoflavone-7-O-glucoside +# InChI = InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KYQZWONCHDNPDP-QNDFHXLGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +137.0258 3.651145 +199.0793 7.832061 +227.0746 4.414504 +255.0698 100 +255.1535 14.816794 +256.0734 4.70687 + +# SampleName = 4'-hydroxyisoflavone-7-O-glucoside +# InChI = InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KYQZWONCHDNPDP-QNDFHXLGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +137.024 5.092751 +181.066 4.706157 +199.0762 8.112237 +227.0717 3.650818 +255.0658 100 +255.149 19.937646 +256.0689 4.444271 +417.1186 8.579891 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +89.07 21.324933 +91.0605 4.417717 +106.0953 7.059947 +107.0746 11.603666 +108.02 8.507064 +109.0343 6.071019 +117.0726 7.957236 +132.0468 4.998091 +133.0925 8.556701 +134.072 100 +135.0622 96.029019 +135.9078 14.692631 +136.8337 4.448263 + +# SampleName = Cyanidin-3, 5-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1 +# InChIKey = RDFLLVCQYHQOBU-ZOTFFYTFSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +125.0664 12.317388 +241.0944 2.399393 +282.1672 2.121488 +283.0439 23.720577 +284.044 40.303721 +285.0487 100 +285.9513 17.828398 +286.8636 6.566439 +287.7989 3.275626 +299.072 3.629461 +309.0575 2.754746 +321.0702 2.832194 +327.0637 2.229309 +446.0922 31.571754 +447.0912 25.39104 +448.0082 5.413819 + +# SampleName = Kaempferol-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = RTATXGUCZHCSNG-QHWHWDPRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +185.0418 2.220111 +308.0289 9.968727 +309.036 12.566755 +309.1286 2.188116 +331.0986 64.589848 +331.192 11.058456 +471.0903 9.894154 +617.1483 100 +617.275 9.393794 +618.1498 5.559298 + +# SampleName = Kaempferol-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = RTATXGUCZHCSNG-QHWHWDPRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +71.0395 3.014385 +85.0217 6.483751 +129.0529 2.001066 +287.0558 100 +287.1441 18.971763 +288.0591 4.623868 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +282.4166 2.668633 +284.0582 11.573255 +285.0524 100 +285.9607 15.447394 +286.8346 4.798427 +287.737 2.400197 +593.1512 2.046214 + +# SampleName = Luteolin-6-C-glucoside +# InChI = InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 +# InChIKey = ODBRNZZJSYPIDI-VJXVFPJBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +285.0403 2.990202 +297.0383 3.416068 +298.0483 1.57936 +299.0563 1.225996 +327.0501 28.125408 +339.0509 2.215545 +357.0608 28.556499 +369.0615 1.39386 +429.0829 5.388635 +447.093 100 +448.0973 3.210973 +895.1933 21.175702 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +287.057 100 +287.1449 19.424644 +288.0605 3.88442 + +# SampleName = Luteolin-6-C-glucoside +# InChI = InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 +# InChIKey = ODBRNZZJSYPIDI-VJXVFPJBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +121.0283 2.017123 +133.0286 19.006849 +134.0353 2.77226 +161.024 3.078767 +163.0025 4.090753 +163.04 2.226027 +165.0186 2.472603 +175.0396 4.05137 +199.0384 2.256849 +201.0193 2.315068 +225.0547 2.015411 +241.0506 2.320205 +253.0492 2.592466 +269.0448 3.178082 +284.0313 8.14726 +285.0393 16.630137 +297.0398 27.773973 +298.0476 23.356164 +299.0546 18.476027 +311.055 7.505137 +325.0345 2.070205 +327.0502 71.934932 +328.0539 9.763699 +339.0513 8.328767 +357.0609 57.756849 +358.0652 7.462329 +369.0607 3.143836 +429.0833 8.047945 +447.0927 100 +448.0966 14.303082 + +# SampleName = Luteolin-6-C-glucoside +# InChI = InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 +# InChIKey = ODBRNZZJSYPIDI-VJXVFPJBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +82.8788 3.203911 +133.0593 8.613747 +150.9898 3.175151 +163.0876 4.417601 +165.0692 3.551913 +175.0498 5.113604 +241.0301 3.232672 +252.994 3.735979 +255.0853 4.797239 +269.002 4.480874 +283.0772 3.557665 +284.045 17.702042 +285.0488 47.828588 +285.9653 12.499281 +286.9348 4.078228 +295.2288 3.707219 +296.1333 3.784872 +297.0556 69.744032 +298.0441 66.551625 +299.0421 65.746333 +299.979 16.333046 +300.9715 6.174863 +309.0391 4.555651 +311.0764 20.56658 +312.0206 6.033937 +324.0428 7.066437 +325.0762 8.507334 +326.0409 3.816508 +327.0629 100 +328.0126 25.519126 +328.9071 6.876618 +329.8443 3.583549 +337.0564 3.146391 +339.0616 27.42019 +339.9998 7.80558 +341.0139 6.23526 +357.0717 42.910555 +358.0159 11.728502 +358.9066 3.085994 +369.0756 3.172275 + +# SampleName = Luteolin-6-C-glucoside +# InChI = InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 +# InChIKey = ODBRNZZJSYPIDI-VJXVFPJBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +327.0661 14.43196 +327.9986 2.401998 +357.078 12.438618 +357.9984 2.191427 +429.1075 4.873075 +447.1014 100 +448.0201 14.248856 +448.9194 5.476488 +449.7662 2.697045 +450.6915 2.149397 + +# SampleName = Luteolin-7-O-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = PEFNSGRTCBGNAN-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +285.0567 7.139112 +447.1022 100 +448.041 11.876928 +448.9025 4.834978 +449.8228 2.671191 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +65.001 1.147867 +83.0124 1.904265 +93.0333 3.199052 +107.0126 6.703318 +119.0493 23.364929 +120.0533 1.017062 +151.0031 27.241706 +165.0177 1.234123 +177.019 3.536493 +271.0598 100 +271.312 1.022749 +271.7306 1.014218 +272.0634 6.808531 +313.0705 1.745024 +433.1135 9.601896 + +# SampleName = Luteolin-7-O-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = PEFNSGRTCBGNAN-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +284.0314 5.621554 +285.0401 33.2665 +447.0935 100 +447.9343 1.076023 +448.099 4.014202 +895.1933 27.86132 +896.1994 1.213868 + +# SampleName = Luteolin-6-C-glucoside +# InChI = InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 +# InChIKey = ODBRNZZJSYPIDI-VJXVFPJBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +121.0261 2.637563 +123.0055 3.40201 +135.043 3.878769 +137.0226 8.190955 +149.0231 6.457286 +161.0237 3.940955 +163.0395 4.10804 +165.0185 25.477387 +165.083 2.194095 +177.0186 2.961683 +187.04 2.038945 +271.0618 2.263819 +283.0609 8.907035 +286.049 3.383794 +287.0559 6.16897 +295.0611 2.675251 +297.0766 7.223618 +299.0559 100 +299.1436 5.367462 +300.0619 15.521357 +311.0564 12.248744 +311.0916 2.454774 +313.0728 3.275126 +321.0768 3.264447 +323.0558 2.800251 +324.063 2.707915 +325.0716 21.005025 +329.0667 69.28392 +329.157 3.43593 +330.0712 4.275126 +337.0716 3.377513 +339.0874 17.248744 +349.0724 4.104271 +353.0667 36.928392 +354.0696 2.498116 +365.0673 13.605528 +367.0833 3.43907 +377.0668 11.369347 +383.0773 21.997487 +395.0775 20.094221 +413.0887 18.128141 +431.099 22.085427 +449.1084 66.834171 +449.2162 3.217337 +450.1128 5.871859 + +# SampleName = Luteolin-6-C-glucoside +# InChI = InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 +# InChIKey = ODBRNZZJSYPIDI-VJXVFPJBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +321.0369 2.260057 +351.0476 2.049414 +381.0608 3.32911 +435.071 2.656003 +453.0799 22.030409 +454.085 1.898955 +471.0903 100 +471.1996 3.379791 +472.0949 9.092493 + +# SampleName = Luteolin-7-O-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = PEFNSGRTCBGNAN-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +282.1896 3.753593 +283.1129 3.455709 +284.0479 68.042853 +285.0451 100 +285.9867 22.942252 +286.8802 6.029527 +287.7558 2.844264 + +# SampleName = Luteolin-7-O-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = PEFNSGRTCBGNAN-QNDFHXLGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +287.0588 100 +287.1477 16.435558 +288.0621 6.626895 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +124.016 2.500756 +137.0239 2.206549 +151.0035 5.657431 +164.0107 2.455416 +178.9984 5.184887 +214.0271 6.892695 +215.0342 2.844332 +242.0221 5.914358 +243.0299 6.617632 +259.0246 8.209572 +270.0168 6.66398 +271.0243 37.481108 +272.0274 4.947103 +287.0192 23.506297 +288.0247 4.465491 +316.0219 90.65995 +317.0284 28.352645 +318.0335 2.523929 +463.0876 100 +464.0924 16.413098 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +178.9992 1.096444 +271.0211 1.336543 +316.021 33.172853 +317.0278 8.585184 +463.0873 100 +464.0872 3.056375 +927.1831 25.76487 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +137.0357 2.268679 +151.0362 6.10566 +179.0206 7.833962 +214.0517 2.624906 +242.0429 3.993962 +243.0355 2.384906 +259.0724 3.766792 +260.0195 2.186415 +270.0284 11.154717 +271.033 36.709434 +271.972 8.392453 +272.8531 2.461887 +287.035 17.864151 +288.0034 5.939623 +313.4826 2.485283 +314.9315 3.087547 +316.0349 100 +317.0085 33.388679 +317.9145 7.569811 +318.8478 3.598491 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +316.0448 5.920203 +316.9966 2.769411 +463.0934 100 +464.0523 13.612361 +464.9496 5.486016 +465.9091 2.970859 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +71.0394 8.767123 +85.0211 13.77921 +85.0689 1.469782 +129.052 5.842869 +137.0217 1.066882 +147.0644 1.235294 +153.0172 6.788074 +165.0174 2.787268 +217.0495 2.576954 +245.0439 3.792909 +273.039 3.709911 +319.0432 100 +319.1336 5.655117 +320.0487 5.699436 +465.1033 2.817083 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +71.0407 12.691343 +71.0848 3.717691 +85.0231 17.214555 +85.0713 5.003764 +153.0202 5.767252 +165.0206 5.012547 +245.0489 4.505646 +273.0446 7.521957 +290.0478 2.056462 +301.0399 2.543915 +319.0505 100 +319.1438 17.478043 +320.0526 5.33187 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +63.0215 1.96202 +65.0009 4.075097 +83.0128 5.451014 +93.0332 6.560207 +107.0129 15.356064 +117.033 1.546396 +119.0496 47.561502 +143.0513 1.064307 +145.0287 1.907208 +151.003 52.740613 +152.0077 1.100993 +165.0188 2.675011 +177.0196 7.501079 +185.0593 1.049202 +187.039 1.730255 +271.0606 100 +271.6203 1.07855 +272.0648 5.084161 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +63.0474 7.367459 +65.0612 9.883663 +83.1016 13.380422 +93.0955 7.061659 +107.0419 22.286854 +107.8109 3.197607 +108.9254 2.524514 +117.0667 3.702842 +119.0903 100 +119.9582 13.63304 +120.9101 5.049028 +122.0719 2.019279 +143.046 4.038557 +145.0103 3.029749 +151.023 13.290676 +161.0966 2.692372 +164.8822 2.019279 +177.0458 2.187136 +187.0909 6.227356 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +91.048 2.821676 +119.0461 6.92472 +123.0411 1.745328 +147.0428 21.986119 +147.1044 1.75654 +148.0475 1.027763 +153.0173 49.50347 +153.0806 4.352376 +154.0207 1.747998 +273.0745 100 +273.1589 6.465563 +274.0786 7.30913 +435.1291 4.936466 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +67.0066 2.96356 +69.0238 2.200365 +79.0077 3.179619 +91.049 12.254112 +95.0447 2.226164 +97.0242 2.014404 +119.0473 14.780178 +119.1031 1.749973 +123.044 2.318607 +147.0436 33.365581 +147.1049 3.939589 +153.0181 90.712673 +153.0813 8.374718 +154.0217 1.969257 +172.9339 1.966032 +190.945 3.372031 +273.0763 100 +273.159 6.485005 +274.0797 3.759002 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +119.0489 4.7 +123.0442 3.141739 +147.0459 59.043478 +147.1095 14.9 +153.0205 100 +153.0853 25.46087 +154.0239 3.218261 +273.0811 71 +273.1672 13.482609 +274.0844 5.03913 + +# SampleName = pelargonidin-3-O-glucoside +# InChI = InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1 +# InChIKey = ABVCUBUIXWJYSE-GQUPQBGVSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +93.033 2.128929 +119.013 3.077784 +120.0208 2.267981 +147.0085 17.746404 +148.0158 8.295152 +167.0495 3.727224 +171.0441 2.89025 +183.0449 3.245072 +195.0455 6.840703 +196.053 3.633458 +197.0599 2.122003 +199.0393 3.686201 +211.0392 6.361215 +212.0468 2.080448 +213.0542 4.098029 +223.0401 4.434204 +224.0471 7.341502 +225.0523 2.794885 +239.0348 9.27544 +240.042 6.046883 +241.0492 7.00586 +267.0299 3.529568 +268.037 61.42781 +269.0445 100 +270.0488 7.107086 +431.0978 53.702717 +432.1028 5.594033 + +# SampleName = 4-METHOXYCINNAMIC ACID +# InChI = InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ +# InChIKey = AFDXODALSZRGIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.0388 8.312571 +79.0545 7.565119 +89.0388 3.798414 +90.0467 11.262741 +90.0971 2.293318 +103.0549 9.847112 +103.1084 2.012458 +105.0703 4.244054 +118.042 18.125708 +118.0993 3.588901 +133.0655 51.613817 +133.1266 10.300113 +161.0603 100 +161.1277 21.296716 +161.2562 4.725934 +179.0718 6.381653 + +# SampleName = 4-METHOXYCINNAMIC ACID +# InChI = InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ +# InChIKey = AFDXODALSZRGIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +75.024 3.359318 +77.0396 67.784627 +77.0853 12.570703 +79.0553 31.091371 +79.102 5.612763 +89.0399 43.002175 +89.0885 7.24438 +90.0476 100 +90.0972 18.201595 +91.0554 13.517041 +92.0266 12.380348 +94.0426 5.391588 +101.0398 8.047498 +102.0479 8.556925 +103.0557 40.899202 +103.1081 7.220812 +105.0711 7.391226 +118.0431 84.04641 +118.099 13.886875 +119.0508 5.790428 +133.067 36.258158 +133.1268 5.930022 +161.0626 3.025743 + +# SampleName = 3,3',4',5,7-pentahydroxy flavylium +# InChI = InChI=1/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1/fC15H11O6/h16-20H/q+1 +# InChIKey = VEVZSMAEJFVWIL-UHFFFAOYSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000010000000010010001000000010000000000011100010000010110011110001010000101001111000000000000000000000000000 +68.9874 1.247566 +81.0264 1.72943 +109.0253 3.448959 +115.0515 2.848279 +121.0261 2.788871 +127.053 1.155154 +128.0612 2.620549 +129.0685 1.138651 +137.0224 6.412753 +139.0534 2.511634 +143.0488 1.016535 +149.0232 1.313575 +157.065 2.161788 +171.0446 1.059441 +185.0608 2.18159 +213.0556 5.980395 +231.0665 1.679923 +241.0505 2.293805 +287.0556 100 +287.1408 5.165187 +288.0593 6.640483 + +# SampleName = Kaempferol-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = RTATXGUCZHCSNG-QHWHWDPRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +308.0294 2.41782 +309.037 1.939679 +331.0992 9.275042 +471.0908 1.207526 +617.1483 100 +617.2704 2.622579 +618.1516 5.007194 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +89.0394 1.564079 +107.0502 2.461179 +117.0335 1.156221 +134.037 14.162769 +135.0444 100 +135.2203 2.290926 +135.3488 1.062675 +135.3757 1.295603 +135.4208 1.000935 +135.5416 1.212348 +135.6492 1.098223 +179.0344 35.846586 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +63.0243 6.071247 +77.0404 10.619169 +77.0868 3.630195 +79.056 4.023749 +89.0406 100 +89.0898 29.109415 +107.0517 3.513147 +117.0363 19.406277 +117.0925 5.128075 +135.0475 6.804071 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +77.0386 3.88375 +79.0543 3.31125 +89.0386 39.04375 +89.088 10.8875 +107.0491 5.74625 +117.0336 28.95 +117.0906 7.7625 +135.0445 30.9 +135.1052 8.2 +145.0289 29.05625 +145.0916 7.28125 +163.0393 100 +163.1061 26.05625 +181.0501 4.6925 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +89.0395 1.295912 +107.0502 2.465242 +117.0341 1.108114 +134.0367 13.426022 +135.0446 100 +135.2218 2.162274 +135.3407 1.079062 +135.4022 1.652833 +135.4827 1.101888 +135.5212 1.059348 + +# SampleName = Rosmarinic acid +# InChI = InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +# InChIKey = DOUMFZQKYFQNTF-MRXNPFEDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000000000000110000000001011100011000100110011110001010110101001111000000000000000000000000000 +135.0732 2.302789 +159.9673 3.51992 +161.0525 100 +161.906 12.858566 +162.7874 3.590637 +179.0578 8.941235 +197.0721 38.645418 +197.9518 6.156375 +359.0853 35.488048 +360.0243 6.017928 + +# SampleName = CIS-ORTHO-METHOXYCINNAMIC ACID +# InChI = InChI=1/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+/f/h11H +# InChIKey = FEGVSPGUHMGGBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.0388 9.628588 +77.0849 2.442319 +79.0543 9.859313 +79.1011 2.348903 +89.0386 2.368036 +90.0466 3.819921 +103.0547 8.863253 +103.1078 2.12099 +105.0702 35.329207 +105.1239 8.311761 +107.0495 5.925718 +118.0417 27.675858 +118.0987 6.088914 +137.0603 6.122679 +146.0373 14.293754 +146.1004 2.879572 +161.0603 100 +161.1273 23.663478 +161.2561 3.190771 + +# SampleName = Rosmarinic acid +# InChI = InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +# InChIKey = DOUMFZQKYFQNTF-MRXNPFEDSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000000000000110000000001011100011000100110011110001010110101001111000000000000000000000000000 +163.0438 7.846154 +185.0258 60.594406 +185.0968 13.347902 +203.0367 10.463287 +203.1109 2.241259 +221.0478 68.846154 +221.1249 14.328671 +383.0828 100 +383.1822 15.417832 +384.0809 3.741259 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +85.0213 4.4864 +97.0229 1.82336 +109.0246 1.23808 +127.0365 1.64128 +137.0217 2.75744 +145.0491 1.6816 +153.0174 4.2208 +165.018 2.29696 +201.0548 1.73312 +229.0491 4.512 +257.0443 2.78304 +285.0384 1.4048 +303.0489 100 +303.1374 6.1728 +304.053 5.4848 +465.1033 3.5296 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +185.0416 3.803792 +324.0236 4.469909 +325.032 9.040396 +487.0852 100 +487.195 3.210223 +488.0876 8.148392 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +68.9877 1.922638 +109.0247 1.86738 +111.0044 1.509804 +121.0275 1.929768 +127.0524 2.76221 +137.0221 6.26025 +153.018 11.315508 +155.0491 3.230303 +165.018 4.00713 +173.0624 1.940463 +183.0445 1.972193 +201.0554 3.323708 +229.0502 9.351159 +257.0452 4.167558 +285.0406 2.197861 +303.0505 100 +303.1378 5.850267 +304.0558 3.768271 + +# SampleName = 3-Methoxycinnamic acid +# InChI = InChI=1/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+/f/h11H +# InChIKey = LZPNXAULYJPXEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.0388 6.923329 +79.0547 5.469758 +89.0392 5.672099 +90.0467 20.124686 +90.0967 4.066499 +103.0548 11.167013 +103.1081 2.274964 +105.0705 4.7818 +118.0417 35.305698 +118.099 7.100514 +133.0656 42.119654 +133.1266 8.320026 +161.0603 100 +161.1275 19.402822 +161.257 3.063546 +162.0631 2.008094 + +# SampleName = CIS-ORTHO-METHOXYCINNAMIC ACID +# InChI = InChI=1/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+/f/h11H +# InChIKey = FEGVSPGUHMGGBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.0406 66.376812 +77.0866 19.449275 +79.0563 33.927536 +79.1027 10.173913 +89.0408 20.483092 +89.09 5.797101 +90.0485 35.492754 +90.0977 9.270531 +91.0562 7.033816 +91.1056 2.110145 +94.0431 3.054589 +103.0566 31.821256 +103.1104 8.425121 +105.0723 21.31401 +105.1266 5.256039 +107.0519 8.661836 +107.1056 2.495169 +115.0568 3.342029 +118.0444 100 +118.0868 2.051208 +118.1015 25.10628 +146.0402 4.257971 + +# SampleName = 4-METHOXYCINNAMIC ACID +# InChI = InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ +# InChIKey = AFDXODALSZRGIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +53.1413 3.245755 +60.6276 3.892983 +65.0402 2.595642 +89.1182 2.595642 +91.9373 4.543416 +95.4066 2.595642 +104.6637 3.569369 +110.7138 2.920218 +111.6245 3.245755 +116.0094 3.569369 +117.0721 100 +117.9591 15.248318 +118.831 5.517462 +121.7825 3.245755 +175.0823 2.271387 +188.8847 2.271387 + +# SampleName = Cyanidin-3, 5-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1 +# InChIKey = RDFLLVCQYHQOBU-ZOTFFYTFSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +125.0236 12.08083 +147.0088 6.002185 +149.0235 2.741671 +163.0024 2.25669 +175.0413 2.067176 +199.038 2.708356 +211.0423 2.63681 +227.034 8.656472 +241.0506 3.522665 +255.0289 14.194429 +256.0369 3.16166 +257.0463 2.911524 +283.0242 47.733479 +284.0317 36.335336 +285.0398 73.784817 +286.0438 3.983616 +299.0575 2.143637 +309.0384 2.418897 +446.0849 23.833971 +447.0919 100 +448.0941 4.386674 +609.1456 94.320044 +610.1562 6.264336 + +# SampleName = Rosmarinic acid +# InChI = InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +# InChIKey = DOUMFZQKYFQNTF-MRXNPFEDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000000000000110000000001011100011000100110011110001010110101001111000000000000000000000000000 +73.0355 20.969512 +73.8643 2.031707 +123.0739 24.109756 +123.9669 4.028659 +132.1002 4.027439 +133.0601 49.786585 +134.002 12.115854 +135.0709 55.268293 +135.962 9.182927 +136.8508 3.127439 +151.0892 2.122561 +160.049 4.302439 +161.054 100 +161.9495 17.823171 +162.8231 4.371951 +179.0649 26.018293 +179.9677 4.646951 +197.073 5.078049 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +67.0085 5.899326 +68.9885 4.0754 +69.0245 4.389217 +91.0496 19.587195 +91.0997 5.752949 +95.0448 4.196504 +97.0247 5.410699 +119.0478 30.539174 +119.1055 8.55834 +123.0442 3.729992 +147.0451 17.997051 +147.108 4.242839 +153.0202 100 +153.0849 23.862679 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +108.0211 2.14412 +148.0154 2.105806 +151.0031 6.815503 +163.0033 2.340112 +178.9984 4.03183 +199.0394 3.038609 +215.0343 2.624521 +226.027 2.080754 +227.0341 5.335986 +243.0298 14.854111 +244.0325 2.68494 +254.022 2.309166 +255.0294 25.611553 +256.0326 4.137931 +271.0241 58.723843 +272.0283 9.970528 +300.0268 89.168877 +301.0338 53.227233 +302.0385 5.601238 +463.0876 100 +464.0917 18.258179 + +# SampleName = pelargonidin-3-O-glucoside +# InChI = InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1 +# InChIKey = ABVCUBUIXWJYSE-GQUPQBGVSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +121.0258 5.486039 +141.0684 1.500517 +197.059 1.966391 +271.06 100 +271.143 6.711479 +272.0636 5.294726 +433.1135 17.600827 + +# SampleName = Kaempferol-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = RTATXGUCZHCSNG-QHWHWDPRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +71.0391 2.569001 +85.0214 5.574439 +129.0521 2.157716 +153.0173 1.485384 +165.0178 1.098232 +287.0537 100 +287.139 6.043508 +288.0574 4.055065 +449.107 11.247451 +595.1663 8.436438 + +# SampleName = Cyanidin-3-O-galactoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-WVXKDWSHSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +101.0241 3.125327 +109.0297 5.732961 +121.0293 3.027715 +125.0244 19.592121 +137.0246 6.330835 +138.0319 13.702283 +148.0163 3.777235 +149.0242 28.272616 +164.0112 5.43141 +165.0191 6.039742 +166.0272 26.111208 +167.0346 9.609552 +174.032 3.85916 +175.0398 17.60502 +176.0123 5.197839 +192.0061 7.341816 +193.0141 3.067805 +198.0314 3.526233 +199.0399 18.738016 +201.0198 4.146767 +213.0552 3.165417 +217.0509 15.952588 +241.051 38.120969 +243.0303 8.401604 +285.0406 100 +286.0441 7.376678 +303.051 3.669165 +329.088 36.011853 +339.0721 9.850096 +355.0669 7.333101 +465.1033 88.391145 +466.1077 8.187206 + +# SampleName = Cyanidin-3-O-galactoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-WVXKDWSHSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +125.0585 4.828689 +147.045 10.786885 +148.0194 5.738525 +211.0533 4.265574 +212.0716 6.395082 +213.0372 3.013115 +227.031 4.145902 +228.0201 3.298361 +239.033 8.002459 +240.0601 9.42623 +241.0175 4.606557 +255.047 13.327869 +256.0452 13.418033 +257.0291 6.222131 +283.0487 17.516393 +284.0476 100 +285.0115 35.131148 +285.9327 8.581967 +286.825 3.536066 + +# SampleName = Cyanidin-3-O-galactoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-WVXKDWSHSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +137.0241 3.540105 +213.0554 3.584513 +287.0555 100 +287.1441 17.665834 +288.0594 7.50902 +449.1084 19.622537 +449.2196 2.446572 + +# SampleName = Cyanidin-3-O-galactoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-WVXKDWSHSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +287.061 100 +287.1491 9.886839 +288.064 6.057811 + +# SampleName = Cyanidin-3-glucoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-GQUPQBGVSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +109.0474 3.378763 +125.0605 6.124582 +147.0493 15.635452 +148.0087 6.514214 +148.9823 3.434783 +175.0518 3.432274 +200.0548 3.049331 +211.0608 4.802676 +212.0501 7.398829 +213.0322 4.552676 +217.065 3.435619 +227.0646 4.273411 +228.0465 3.550167 +239.044 8.896321 +240.041 10.811037 +241.0151 6.964883 +241.9939 3.16388 +243.0357 3.275084 +255.0551 13.762542 +256.0447 14.782609 +257.0365 10.69398 +281.8434 3.225753 +283.0478 18.411371 +284.0462 100 +285.0213 48.595318 +285.9505 12.090301 +286.8463 4.104515 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65.0013 1.171171 +83.0129 1.124458 +105.0341 1.187855 +107.0137 3.830497 +121.0296 1.227895 +132.0216 4.557891 +133.0294 32.676009 +134.0333 1.317985 +149.0244 2.979646 +151.0038 7.530864 +175.0403 4.404404 +199.0405 3.680347 +201.0195 1.651652 +217.0508 2.222222 +241.0504 1.431431 +243.0303 1.097764 +285.0399 100 +285.2979 2.609276 +285.5068 1.267935 +285.6699 1.071071 +285.7968 1.031031 +286.0444 7.243911 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +85.0212 2 +121.0251 1.596518 +129.052 1.258705 +153.0173 2.550092 +165.0172 1.769701 +213.0546 1.007636 +287.0539 100 +287.1395 6.331704 +288.058 4.315822 +449.1072 3.30788 +595.1663 14.062309 + +# SampleName = Luteolin-7-O-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = PEFNSGRTCBGNAN-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +83.0126 1.253721 +107.013 3.583263 +133.0291 5.401573 +134.0365 1.620331 +149.0238 1.304971 +151.003 5.636057 +175.0394 1.647009 +183.0455 1.095619 +199.0401 2.281662 +211.0399 2.083684 +227.0345 4.019938 +255.0287 2.229711 +256.0363 5.018253 +283.0251 1.467284 +284.032 58.256108 +285.0391 100 +285.2975 1.227605 +286.0432 10.47599 +327.0517 1.581017 +447.0927 97.233923 +448.0959 15.220444 + +# SampleName = Cyanidin-3, 5-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1 +# InChIKey = RDFLLVCQYHQOBU-ZOTFFYTFSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +287.0605 100 +287.1484 9.714389 +288.0652 3.623381 + +# SampleName = Eriodictyol-7-O-glucoside +# InChI = InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = RAFHNDRXYHOLSH-SFTVRKLSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +135.0446 5.119023 +151.003 24.74059 +175.0031 2.510682 +287.0551 100 +288.0582 2.62767 +449.1088 71.7294 +450.1117 2.114954 +899.2246 22.756867 + +# SampleName = Eriodictyol-7-O-glucoside +# InChI = InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = RAFHNDRXYHOLSH-SFTVRKLSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +107.0487 6.876877 +125.0564 3.184685 +134.1181 2.349099 +135.0721 54.354354 +135.96 8.963964 +136.8778 2.835586 +149.5895 2.728979 +151.0308 100 +151.905 13.881381 +152.7871 3.535285 +165.0492 2.01952 +175.0436 7.296547 +193.0274 2.502252 +287.0724 8.018018 + +# SampleName = Isorhamnetin-3-O-glucoside +# InChI = InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 +# InChIKey = CQLRUIIRRZYHHS-LFXZADKFSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.008 2.757053 +242.001 3.382445 +243.0474 45.501567 +243.9745 9.087774 +245.4574 2.69906 +254.834 2.057994 +257.0687 18.589342 +257.9876 5.329154 +258.8747 2.047022 +270.0399 5.526646 +271.0364 55.705329 +271.9761 11.946708 +272.8361 3.46395 +285.0546 49.059561 +286.0321 26.269592 +286.9469 6.810345 +287.8844 2.666144 +299.0341 15.119122 +300.0231 12.294671 +301.0026 3.34953 +311.1774 2.302508 +312.1009 2.062696 +313.0572 2.971787 +314.0551 100 +315.019 30.721003 +315.9342 7.860502 +316.8601 2.826019 +477.106 3.238245 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.0476 7.580038 +65.016 12.758945 +81.0829 5.037665 +83.0485 17.702448 +96.0001 2.824859 +107.0459 57.721281 +107.9812 9.13371 +109.0522 65.725047 +109.8396 7.297552 +110.7127 2.730697 +119.0094 2.495292 +120.7409 2.071563 +124.0613 3.672316 +125.0505 4.849341 +135.0691 2.212806 +136.0947 4.708098 +137.0549 95.903955 +137.8844 13.041431 +138.8201 3.436911 +149.1037 3.531073 +150.0721 3.907721 +151.0301 100 +151.9063 13.559322 +152.7854 3.483992 +155.0129 3.34275 +160.9766 2.024482 +163.0161 3.248588 +164.0027 5.27307 +165.0496 10.404896 +179.0262 10.07533 +183.0177 2.589454 +191.0847 2.448211 +193.033 2.165725 +199.0629 2.306968 +227.0459 3.154426 +243.0653 2.306968 +271.0282 7.909605 + +# SampleName = Cyanidin-3-glucoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-GQUPQBGVSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +287.0616 100 +287.1506 9.034954 +288.0656 6.487082 + +# SampleName = Malvidin-3-galactoside +# InChI = InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1 +# InChIKey = PXUQTDZNOHRWLI-XSEKTIEYSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +186.0316 4.661153 +198.0319 4.266275 +214.0266 20.509605 +215.033 3.895411 +226.0269 12.393276 +227.0326 4.514408 +242.0213 15.197439 +243.0281 8.001601 +253.0138 5.685699 +254.0217 13.692636 +255.029 5.440235 +270.0166 17.598719 +271.0243 11.077908 +281.0083 4.418356 +282.0172 5.208111 +285.0403 7.358591 +298.0112 7.790822 +299.0186 14.7492 +313.0347 56.750267 +314.0419 20.282818 +328.0587 83.244397 +329.0658 60.965848 +330.0717 6.157951 +331.0812 3.962113 +343.0812 3.401814 +491.1189 100 +492.1226 10.437567 + +# SampleName = 3 3' 4' 5-tetrahydroxy-7-methoxyflavone +# InChI = InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 +# InChIKey = JGUZGNYPMHHYRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +95.0437 1.433692 +109.0255 1.36599 +121.0264 1.485464 +122.0346 1.123059 +123.006 1.513341 +123.042 9.689367 +124.0134 2.393469 +134.0355 2.644365 +137.0226 6.017523 +144.0565 1.031462 +151.0389 1.489446 +155.049 1.015532 +167.0343 6.865791 +172.0522 1.063321 +179.0345 2.907208 +200.0476 2.389486 +215.0716 2.449223 +228.043 2.739944 +243.0672 6.160892 +256.0376 1.055356 +257.0458 1.441657 +271.0607 3.170052 +273.0407 1.22262 +274.0486 6.965352 +288.0642 1.127041 +299.0562 1.421744 +302.0435 3.878933 +317.0661 100 + +# SampleName = Eriodictyol-7-O-glucoside +# InChI = InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = RAFHNDRXYHOLSH-SFTVRKLSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +89.0327 2.285894 +117.0308 3.99937 +123.0415 1.68136 +135.0425 4.919395 +145.0275 6.561713 +153.0177 44.955919 +153.0808 3.647985 +154.0206 1.714736 +163.0387 28.154912 +163.1039 2.040302 +179.034 3.40806 +271.0609 1.513224 +289.0702 100 +289.1558 6.335013 +290.0737 7.355164 +451.124 6.288413 + +# SampleName = cyanidin-3-O-rutinoside +# InChI = InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1 +# InChIKey = USNPULRDBDVJAO-FXCAAIILSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +137.0222 1.112796 +213.0544 1.210427 +287.0542 100 +287.1398 5.354502 +288.0586 4.493839 +449.1072 2.137441 +595.1663 36.663507 +596.168 2.43128 + +# SampleName = Malvidin-3-galactoside +# InChI = InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1 +# InChIKey = PXUQTDZNOHRWLI-XSEKTIEYSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +121.029 3.813967 +137.024 13.944913 +138.0317 6.35009 +149.024 35.009031 +152.0479 4.324202 +164.0117 6.280855 +165.0185 13.71764 +166.0267 3.749247 +192.0058 10.149007 +193.0138 6.658639 +199.0398 3.213426 +227.0346 4.671884 +243.0298 4.367851 +261.0766 3.33534 +271.0253 6.226671 +299.0195 25.556893 +314.043 25.045154 +329.0678 72.546659 +330.0713 3.090006 +346.0696 8.228477 +347.0764 8.812462 +355.0675 18.046358 +509.1295 100 +510.1332 4.887116 + +# SampleName = Malvidin-3-galactoside +# InChI = InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1 +# InChIKey = PXUQTDZNOHRWLI-XSEKTIEYSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +214.0792 4.284615 +242.0836 4.608974 +254.0123 7.647436 +255.0426 5.894231 +257.0092 4.089744 +269.0515 3.505128 +270.0326 10.487179 +271.013 6.878205 +281.011 3.959615 +282.0485 3.894872 +285.0591 6.833333 +286.0309 3.375641 +287.0496 3.298077 +298.0499 7.448718 +299.0264 19.346154 +299.9557 4.869231 +300.9221 3.440385 +311.3752 3.245513 +313.0529 100 +314.0288 47.384615 +314.9658 12.141026 +315.8457 4.544231 +328.0753 60.384615 +329.0466 35.141026 +329.9218 7.269231 +330.8635 3.180769 + +# SampleName = 3,4-DIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ +# InChIKey = HJBWJAPEBGSQPR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100000000000110011010011010100101101111000000000000000000000000000 +103.055 64.161274 +105.0705 2.916874 +118.9934 4.355401 +131.0499 8.1334 +133.0654 8.367347 +148.0522 3.959681 +162.9821 7.232454 +163.0763 11.921354 +192.0432 2.974116 +206.973 4.415132 +207.0657 100 +207.2843 2.316824 +208.0699 2.478347 + +# SampleName = pelargonidin-3,5-di-O-glucoside +# InChI = InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O15/h30-31H/q+1 +# InChIKey = SLCKJKWFULXZBD-ZOTFFYTFSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +270.975 100 +271.0607 9.098392 +271.2296 1.368683 +271.4538 0.928407 +271.9787 4.749234 +272.0625 0.913093 +432.9792 0.987749 + +# SampleName = pelargonidin-3,5-di-O-glucoside +# InChI = InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O15/h30-31H/q+1 +# InChIKey = SLCKJKWFULXZBD-ZOTFFYTFSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +121.0252 0.991289 +271.0595 100 +271.1423 5.524181 +271.436 0.600781 +271.6135 0.624812 +272.0638 4.364674 +433.1123 16.927005 +434.1151 0.775008 +595.1663 29.600481 +595.2839 0.69991 +596.1709 1.90748 + +# SampleName = Myricetin +# InChI = InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H +# InChIKey = IKMDFBPHZNJCSN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.0217 1.401529 +65.001 2.857663 +81.0332 1.441573 +83.0126 3.895158 +107.0133 10.935566 +109.029 15.267565 +125.0244 1.437932 +137.0243 28.296323 +151.0035 38.91518 +152.0087 1.150346 +163.0039 1.150346 +165.0193 2.995996 +178.9984 25.43866 +192.0064 1.914816 +193.0142 1.579905 +227.0356 1.044776 +271.0251 2.646523 +317.0298 100 +317.3016 1.856571 +317.9336 1.346924 +318.0334 4.281034 + +# SampleName = Malvidin-3-galactoside +# InChI = InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1 +# InChIKey = PXUQTDZNOHRWLI-XSEKTIEYSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +121.0396 3.747853 +125.0551 6.441086 +137.0517 20.202679 +138.0224 9.361044 +148.0807 3.651666 +149.0529 72.518035 +149.8871 11.154243 +150.8217 3.758159 +152.0964 8.825146 +153.0776 8.371694 +164.0498 11.356922 +165.0448 36.688423 +166.02 13.356235 +167.0428 8.289248 +180.0652 9.522501 +192.03 32.23978 +193.0172 18.986603 +193.9611 3.792511 +205.0359 3.696324 +220.0264 3.479904 +246.0692 3.548609 +254.9815 3.208519 +260.0527 3.235314 +261.0716 10.439711 +262.8081 3.026451 +269.9762 3.061147 +271.0186 4.462384 +288.0366 3.466163 +299.041 52.86843 +299.9529 9.357609 +300.9111 3.723806 +301.9432 3.037101 +303.0633 3.792511 +313.0278 6.004809 +314.0568 100 +314.9634 18.100309 +315.8851 6.331158 +328.0616 4.915836 +329.0828 65.269667 +329.9904 12.741326 +330.9395 4.280316 +346.0862 7.0663 +347.0623 5.413947 + +# SampleName = Isorhamnetin-3-O-rutinoside +# InChI = InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-GEBJFKNCSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +299.0362 5.755981 +300.0311 7.624402 +312.1127 2.213716 +313.0495 3.38118 +314.054 39.090909 +315.0596 100 +315.9794 15.502392 +316.8874 5.288676 +317.8197 2.755183 +623.1681 11.722488 +624.1907 2.133174 + +# SampleName = Malvidin-3-galactoside +# InChI = InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1 +# InChIKey = PXUQTDZNOHRWLI-XSEKTIEYSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +242.0634 1.426705 +270.0602 2.529269 +287.0628 3.851476 +299.0647 2.683116 +315.0595 6.676343 +316.0657 4.490082 +331.0892 100 +331.1847 13.478471 +331.3658 1.577649 +331.9824 1.097242 +332.0962 4.830672 +332.176 1.437833 + +# SampleName = apigenin-7-O-glucoside +# InChI = InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KMOUJOKENFFTPU-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +240.0626 2.246696 +266.0033 2.481645 +267.0036 3.729809 +268.0597 100 +269.0195 35.687714 +269.9218 8.051884 +270.8351 3.348018 +431.11 2.995595 + +# SampleName = pelargonidin-3,5-di-O-glucoside +# InChI = InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O15/h30-31H/q+1 +# InChIKey = SLCKJKWFULXZBD-ZOTFFYTFSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +93.088 4.475138 +120.0111 5.082873 +121.0426 4.254144 +137.0052 3.093923 +149.0368 19.502762 +149.9786 3.259669 +162.8624 2.651934 +164.0144 3.535912 +165.0577 32.596685 +165.9522 5.248619 +167.0741 8.674033 +167.9676 2.651934 +176.956 2.430939 +189.0343 3.867403 +191.0415 7.237569 +191.996 9.668508 +193.0361 100 +193.8484 14.033149 +194.7722 5.801105 +195.7278 2.596685 +201.0735 9.171271 +202.0577 2.044199 +207.0651 2.541436 +217.0471 3.646409 +219.0334 2.320442 +243.1017 5.19337 +259.0803 3.259669 +266.7198 2.265193 +267.9894 4.198895 +269.0642 66.740331 +269.9733 12.486188 +270.9926 5.690608 +271.9611 2.154696 +284.88 2.928177 +286.101 5.359116 +287.0693 99.779006 +287.9695 17.679558 +288.9263 6.519337 +290.1624 3.149171 +311.0742 12.486188 +312.0058 2.154696 +329.11 4.143646 +354.0515 4.41989 +355.0806 21.21547 +356.051 4.41989 +449.1219 20.441989 +450.0271 4.143646 + +# SampleName = 3' 4' 5 7-tetrahydroxyflavanone +# InChI = InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 +# InChIKey = SBHXYTNGIZCORC-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +63.0598 1.076233 +65.0339 4.546395 +83.0511 4.684374 +107.0517 11.300448 +107.9567 1.862711 +109.0258 2.035185 +116.934 1.176268 +133.1609 1.410831 +134.0992 10.624353 +135.0757 100 +135.9585 14.356675 +136.8591 4.046223 +137.7546 1.600552 +151.0403 4.653329 + +# SampleName = 2-propenyl glucosinolate +# InChI = InChI=1/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1/f/h16H +# InChIKey = PHZOWSSBXJXFOR-HOQQJHGQSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001000000000100001100000011000011101101100100101011100101001100000111100110111001000100101100000010000101100111000111110010010101011011101010111000000000000000000000000000 +71.0658 4.15198 +75.022 96.108949 +75.8668 8.459602 +76.7073 2.01648 +79.9814 13.087663 +80.9672 6.912337 +85.0837 2.109178 +95.2115 2.29572 +95.9843 98.28336 +96.9758 100 +97.8002 10.036622 +98.7125 3.151751 +101.0444 4.763104 +116.0333 5.184253 +138.9958 2.650492 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0036 1.759058 +182.0368 2.033816 +183.0448 6.437198 +185.024 1.541667 +187.0403 1.096014 +211.0394 3.51087 +227.0343 55.67029 +228.0384 6.497585 +229.0503 2.199879 +255.0293 61.171498 +256.0346 11.298309 +257.0443 1.65942 +284.032 55.235507 +285.0391 30.271739 +286.044 2.842391 +327.0511 1.408213 +447.0927 100 +447.4155 1.199275 +447.7404 1.116546 +448.0972 15.422705 + +# SampleName = cyanidin-3-O-rutinoside +# InChI = InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1 +# InChIKey = USNPULRDBDVJAO-FXCAAIILSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +125.0239 2.657926 +147.0084 4.220633 +211.0401 2.444709 +227.0336 2.387763 +239.0332 3.211495 +240.041 2.526818 +255.0293 7.818832 +256.0368 4.248444 +257.0445 3.155873 +283.0239 6.736856 +284.0315 51.185273 +285.0391 33.346577 +299.0554 4.014038 +593.1506 100 +594.1545 7.508939 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +107.0128 1.576463 +151.0027 5.93455 +227.0338 1.041536 +257.0471 1.468376 +284.0312 11.030522 +285.039 100 +285.8415 1.063247 +286.0435 4.839522 +327.0498 1.326149 +593.1506 76.683449 +594.1534 5.036186 + +# SampleName = Cyanidin-3, 5-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1 +# InChIKey = RDFLLVCQYHQOBU-ZOTFFYTFSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +109.0594 6.303202 +125.0676 11.581921 +149.0526 11.798493 +161.0469 3.818267 +165.0541 7.300377 +166.0034 4.43032 +167.0672 20.386064 +167.9388 3.412429 +177.0198 3.343691 +191.0601 5.126177 +192.001 7.854991 +193.0387 69.632768 +193.8999 10.348399 +194.7905 3.327684 +199.0582 4.461394 +217.0728 5.289077 +241.0714 23.050847 +241.9727 5.299435 +243.0061 5.536723 +259.071 3.953861 +267.0481 62.184557 +267.9599 11.205273 +268.855 3.62806 +283.0251 3.556497 +284.0511 16.016949 +285.0544 100 +285.9684 17.033898 +286.8893 6.131827 +303.0665 41.591337 +303.9741 7.854049 +309.0463 5.003766 +329.1024 42.241055 +330.0061 7.375706 +339.081 10.376648 +354.0624 4.542373 +355.0789 30.979284 +356.0136 5.889831 +447.1039 16.148776 +448.0699 3.369115 +465.108 11.581921 + +# SampleName = Isorhamnetin-3-O-rutinoside +# InChI = InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-GEBJFKNCSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +71.0393 2.237414 +85.021 4.861685 +129.0518 2.068362 +153.0173 1.715421 +274.0465 1.824589 +285.0385 2.267621 +302.0414 7.127716 +317.0641 100 +317.1533 5.217276 +318.0691 3.698463 +479.1181 10.826709 +625.1769 8.733439 + +# SampleName = 3' 4' 5 7-tetrahydroxyflavanone +# InChI = InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 +# InChIKey = SBHXYTNGIZCORC-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +65.0012 3.237717 +83.0128 3.720534 +107.0133 11.786424 +125.0241 3.124112 +134.0372 8.491906 +135.0449 100 +136.0486 4.373757 +151.0034 73.61545 +152.0072 2.669696 +287.0556 27.747799 +288.0591 2.21528 + +# SampleName = 3' 4' 5 7-tetrahydroxyflavanone +# InChI = InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 +# InChIKey = SBHXYTNGIZCORC-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +83.0127 1.386139 +107.0128 6.666667 +125.0238 2.442244 +135.0447 43.168317 +136.0484 1.650165 +151.0033 70.165017 +152.0072 2.112211 +287.0551 100 +288.0588 4.290429 +460.9779 1.056106 +575.119 8.052805 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +75.113 1.290028 +222.7845 1.202151 +266.8629 2.53436 +268.0587 10.397554 +269.0685 100 +269.977 15.452213 +270.8726 4.316496 +271.7892 2.281275 +272.7102 1.377904 +413.0966 2.059826 +577.1622 8.302577 + +# SampleName = apigenin-7-O-glucoside +# InChI = InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KMOUJOKENFFTPU-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +269.0505 3.193694 +431.1097 100 +432.0495 14.045045 +432.9308 4.675676 +433.8181 2.351351 + +# SampleName = Luteolin-6-C-glucoside +# InChI = InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 +# InChIKey = ODBRNZZJSYPIDI-VJXVFPJBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +137.023 2.421754 +165.0199 4.978947 +283.0631 9.263158 +286.0511 3.312982 +287.0579 6.389474 +297.079 9.305263 +299.0582 100 +299.1482 18.252632 +300.064 13.466667 +300.1537 3.104561 +311.0588 12.835088 +311.0947 3.191579 +311.1515 2.13193 +313.0732 4.196491 +321.0795 4.121404 +323.0582 3.141053 +324.0663 3.112982 +325.0367 2.292632 +325.0741 32.687719 +325.1671 5.704561 +326.0778 2.498246 +329.0692 60.477193 +329.1634 9.775439 +330.0723 4.717895 +337.0744 4.053333 +339.0901 23.950877 +339.186 4.087018 +349.0746 6.131228 +353.0696 12.575439 +365.0701 15.164912 +365.1686 2.197895 +377.0704 9.557895 +395.0809 4.445614 + +# SampleName = 3'-METHOXY-4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 +# InChIKey = IZQSVPBOUDKVDZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 93 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +63.0529 11.5 +65.038 8.272727 +79.7369 2.181818 +83.0554 27.454545 +83.8599 2.772727 +84.7016 2.045455 +91.0555 2.590909 +94.028 4.863636 +94.9534 3.045455 +95.9927 2.227273 +106.1862 2.454545 +107.0509 69.545455 +108.0239 38.454545 +108.8914 7.363636 +109.7594 2.363636 +120.0509 10.318182 +122.0359 7.545455 +122.9466 2.318182 +124.0326 7.772727 +124.9927 2.409091 +132.854 2.045455 +135.0343 9.363636 +136.0186 19.5 +136.943 4.454545 +137.8422 2.181818 +146.1147 2.272727 +147.0764 2.318182 +148.0417 38 +148.9639 7.272727 +150.0206 12.5 +151.0283 100 +151.9361 18.318182 +152.8028 4.590909 +153.692 2.454545 +154.9722 2.863636 +158.9859 3.363636 +159.9397 2.363636 +161.084 2.863636 +162.0321 2.909091 +163.0279 26.681818 +164.0129 37.272727 +164.8574 5.454545 +165.8762 2.318182 +166.9852 2.227273 +171.0749 2.772727 +171.9882 4.227273 +172.9472 3 +173.9756 3.863636 +174.9574 3.409091 +176.0901 2.136364 +182.029 2 +183.073 8.818182 +184.018 2.863636 +184.9444 2.181818 +185.9277 2.272727 +187.0533 3.863636 +188.0361 4.545455 +189.0253 5.909091 +189.9849 2.090909 +192.0317 2.636364 +198.0311 2.045455 +199.0451 8.636364 +200.0241 5.454545 +201.0133 4.136364 +201.9842 5 +202.9915 4.272727 +211.0605 6.409091 +212.0111 2.590909 +215.0473 10.863636 +216.042 10.636364 +216.9417 4.181818 +226.0637 4.818182 +227.0591 23.227273 +227.9763 7.045455 +228.9938 4.045455 +229.9407 2.045455 +243.0498 24.772727 +244.0015 7 +252.8763 2 +253.9675 2.545455 +255.0495 30.409091 +255.9985 5 +256.8985 2.181818 +271.0412 43.863636 +271.9578 10.590909 +272.7817 3.136364 +283.0391 28.454545 +283.8947 4.590909 +297.2021 2.272727 +299.0442 10.090909 +300.0419 57.227273 +300.9412 10.545455 +301.8309 3.272727 + +# SampleName = Cyanidin-3-O-galactoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-WVXKDWSHSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +125.0242 5.715713 +147.0084 9.254858 +148.0163 5.164908 +183.0448 4.679622 +199.0401 4.005552 +211.04 9.652415 +212.048 4.745142 +227.0349 8.210994 +239.035 7.128262 +240.0423 5.217102 +255.0302 15.735702 +256.0368 8.670738 +283.0249 9.189339 +284.0321 100 +285.0392 34.536369 +286.0437 3.112715 +447.0927 71.304831 +448.0977 8.792893 + +# SampleName = Cyanidin-3, 5-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1 +# InChIKey = RDFLLVCQYHQOBU-ZOTFFYTFSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +213.0563 1.109284 +287.0562 100 +287.1447 13.607415 +287.3203 1.18792 +287.674 1.21199 +288.0588 4.809389 +288.1512 1.002691 +449.1088 15.951562 +449.2197 1.354612 +611.1612 31.529377 +611.2889 2.091493 +612.1627 2.753775 + +# SampleName = FLAVANONE (3,3-D2) +# InChI = InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 +# InChIKey = ZONYXWQDUYMKFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010000000010010001000000110000000000010100001000010000011100001010110101001111000000000000000000000000000 +65.0272 32.317859 +65.0688 4.158607 +77.0298 17.198582 +79.0458 4.754997 +91.0479 5.851064 +93.0274 40.473888 +93.077 4.561573 +103.0492 72.678917 +103.1012 7.753063 +121.025 100 +121.0814 10.3804 +131.0467 10.751128 +147.0421 3.143133 +152.0608 3.078659 +177.0685 3.320438 +178.0765 47.823985 +178.1446 3.900709 +179.0838 6.528046 +181.0636 9.284333 + +# SampleName = 3'-METHOXY-4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 +# InChIKey = IZQSVPBOUDKVDZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +63.0217 2.365398 +65.0011 2.027484 +83.0127 4.235188 +107.0134 9.394008 +108.0212 6.983555 +120.0215 2.027484 +136.0164 2.81595 +148.0168 5.90223 +151.0038 16.580311 +163.0037 5.24893 +164.0116 5.203875 +227.0351 3.807164 +243.03 3.46925 +255.0298 4.437936 +271.0251 6.285199 +283.0248 3.446722 +300.0272 71.547646 +301.0313 2.523091 +315.0504 100 +315.3217 2.25276 +316.0542 3.874747 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +85.0212 5.381361 +97.023 2.236052 +153.0174 2.060699 +165.018 2.248927 +287.0551 100 +287.1436 19.466585 +288.0587 6.652361 + +# SampleName = Cyanidin-3-glucoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-GQUPQBGVSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +71.0257 5.678783 +81.0759 3.151706 +89.0464 5.537834 +101.0599 7.885757 +108.0822 3.656528 +109.0787 8.991098 +113.0987 4.276706 +121.064 3.976261 +123.0206 5.170623 +124.02 3.192878 +125.0618 54.154303 +125.9135 7.54822 +126.8857 3.004822 +135.9927 3.692507 +137.0809 9.295252 +138.0487 23.33457 +138.9259 5.181751 +145.1229 3.042656 +146.9734 3.117582 +148.083 6.368694 +149.0546 63.872404 +149.9443 12.032641 +151.0536 5.37092 +161.0462 9.261869 +164.0556 13.939169 +165.0456 32.158754 +166.0466 100 +167.0327 62.054896 +167.8925 10.441395 +168.8932 6.309347 +169.8742 3.868694 +171.0267 5.222552 +172.9254 3.805638 +173.9747 5.686202 +175.0711 39.280415 +176.0331 27.244065 +177.0045 9.784866 +177.9419 3.757418 +178.9977 4.406528 +185.0524 4.625371 +187.0369 3.109792 +189.081 3.868694 +191.0674 4.395401 +192.0153 19.050445 +193.0049 15.727003 +193.8737 3.230341 +194.7682 3.230341 +197.0753 8.078635 +198.0376 12.514837 +199.0727 60.348665 +200.0131 15.215134 +201.0293 16.409496 +201.9467 4.595697 +202.9089 3.080119 +209.0897 3.720326 +210.9637 3.128709 +211.9205 3.144659 +213.0756 12.856083 +214.0372 4.206231 +215.0321 7.985905 +216.0333 7.010386 +217.0687 56.676558 +217.9711 12.425816 +218.9535 5.222552 +223.0376 5.474777 +226.0452 5.467359 +238.9897 3.568249 +240.0119 6.457715 +241.0715 83.939169 +242.0126 24.977745 +243.0264 29.76632 +243.9312 7.325668 +244.893 3.155045 +257.0613 7.492582 +285.0582 46.550445 +285.9874 10.497033 +286.8959 3.305267 +329.0988 19.109792 +330.0419 4.977745 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +# InChIKey = FTVWIRXFELQLPI-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +67.0083 4.094417 +68.9879 3.345438 +69.0245 4.398547 +77.031 1.248298 +83.0069 1.674989 +91.0493 22.28325 +91.0991 2.77803 +95.0448 3.758511 +97.0244 3.64503 +107.0467 2.691784 +111.0055 1.398094 +119.0479 33.340899 +119.1045 3.749433 +123.0432 3.163867 +147.0451 19.046754 +147.1077 1.924648 +153.0195 100 +153.0835 10.912392 +153.211 1.248298 +154.0234 2.183386 + +# SampleName = Cyanidin-3-glucoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-GQUPQBGVSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +137.0246 3.553525 +213.0561 3.612272 +287.0564 100 +287.1452 15.770235 +288.0598 6.868146 +449.1084 18.86423 +449.2183 2.053525 +450.1147 2.093995 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16+,17+/m1/s1 +# InChIKey = GDBQQVLCIARPGH-IKGGRYGDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5103039999880821 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.30324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +409.2974 43.347788 +427.3033 100 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 13.745408000005455 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +84.0793 9.401374 +130.0827 100 + +# SampleName = 1-Amino-1-cyclopentanecarboxylate +# InChI = InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H +# InChIKey = NILQLFBWTXNUOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 13.745408000005455 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100011000000010000001100000100011001011010100000100000001101100111111010011000000000000000000000000000 +67.0531 46.518106 +84.0325 7.652209 +84.0522 6.246186 +84.0776 100 +95.0468 15.386656 +129.373 6.560552 +130.0024 6.174559 +130.0869 39.249237 + +# SampleName = 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID +# InChI = InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H +# InChIKey = KSEBMYQBYZTDHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5251999999984491 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.06571 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +145.0324 23.889479 +149.0614 13.8661 +177.0544 72.794899 +194.9949 12.862912 +195.0657 100 + +# SampleName = Baclofen +# InChI = InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) +# InChIKey = KPYSYYIEGFHWSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.517696000002843 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.06345 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101001001100000000100110010000100000000011001000011010001100001000101101111111011111000000000000000000000000000 +151.0301 5.557045 +197.0357 6.303247 +214.0599 100 + +# SampleName = N-6-(delta-2-Isopentenyl)adenosinehemihydrate +# InChI = InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = USVMJSALORZVDV-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.51984800001037 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.16715 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111010111111011111111111000000000000000000000000000 +69.0765 33.069011 +119.044 35.40146 +136.0659 100 +136.3563 45.653616 +136.4155 44.857332 +148.0702 82.349038 +204.1277 48.772395 +204.4835 23.208361 +204.5621 26.791639 +336.1671 21.609157 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515744000011864 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07654 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +127.0552 5.141343 +154.066 10.207597 +181.0765 100 + +# SampleName = 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID +# InChI = InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H +# InChIKey = KSEBMYQBYZTDHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5251999999984491 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.06571 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +177.0556 19.301225 +195.0657 100 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5201040000315515 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10455 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +136.0656 100 +268.1046 57.024708 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515744000011864 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07654 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0403 13.342246 +101.0408 8.335561 +126.0491 8.825758 +127.0559 51.671123 +128.0521 15.191622 +152.0506 7.243761 +153.0593 11.241087 +154.0676 76.62656 +179.0623 22.816399 +181.0786 100 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5255359999978282 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.05548 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +65.0399 10.937786 +92.0502 35.489478 +120.044 100 +138.0555 2.213632 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5184400000075584 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.08817 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +138.0632 2.533333 +195.0815 100 + +# SampleName = Cadaverine +# InChI = InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 +# InChIKey = VHRGRCVQAFMJIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5155520000101887 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.12349 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +86.0955 11.452673 +103.0911 5.704007 +103.1212 100 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5201040000315515 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10455 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +136.0638 31.182292 +268.1046 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5184400000075584 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.08817 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +138.0641 27.355751 +195.0815 100 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5244080000181839 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05885 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +104.0509 6.120709 +150.0545 100 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5174720000127309 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.07727 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +83.0618 12.865031 +110.0706 30.110429 +156.0772 100 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5174720000127309 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.07727 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +110.0724 7.370807 +155.9701 1.511031 +155.9912 1.237534 +156.0773 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5163760000073125 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.09767 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +146.0634 30.872162 +159.0952 15.340502 +188.0755 63.0227 +205.0977 100 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5207880000170917 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08169 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +123.0476 21.552212 +136.0806 50.130105 +165.0599 12.162009 +181.9998 9.978504 +182.0817 100 + +# SampleName = TETRAMETHYLENEDIAMINE +# InChI = InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 +# InChIKey = KIDHWZJUCRJVML-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5156160000012733 +# MSLevel = MS2 +# IonizedPrecursorMass = 89.10784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000001010000001000100001100101011010010000000000000000000000000000000 +72.0827 13.671458 +89.1078 100 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5207880000170917 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08169 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +136.0762 13.177388 +182.0817 100 + +# SampleName = URACIL +# InChI = InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) +# InChIKey = ISAKRJDGNUQOIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5266319999890356 +# MSLevel = MS2 +# IonizedPrecursorMass = 113.03508 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010010001001100001100010000010100111000001000001101011111000000000000000000000000000 +92.5026 7.83913 +112.5167 8.563478 +113.0339 100 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5198840000275595 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.05514 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +77.0411 22.26375 +79.0567 9.927074 +91.0567 11.646916 +93.0723 9.437861 +103.057 21.014889 +105.0727 24.491036 +121.068 23.23306 +177.0551 100 + +# SampleName = CHALCONE +# InChI = InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ +# InChIKey = DQFBYFPFKXHELB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5189960000109295 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.09661 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000000010000000000000000001100001010100000001111000000000000000000000000000 +77.0412 40.327126 +103.0566 97.332662 +105.0363 32.929039 +131.051 100 +209.0966 53.195773 + +# SampleName = Galactosamine +# InChI = InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5214839999894139 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.08717 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +72.0449 43.49021 +162.0742 20.42597 +179.9693 10.357266 +180.0022 10.518722 +180.0817 100 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5255999999889127 +# MSLevel = MS2 +# IonizedPrecursorMass = 124.03983 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +123.9752 1.533878 +124.0398 100 + +# SampleName = Galactosamine +# InChI = InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-GASJEMHNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5214839999894139 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.08717 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +72.0433 6.57973 +162.0725 19.714024 +180.0817 100 + +# SampleName = 2-HYDROXYPYRIDINE +# InChI = InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) +# InChIKey = UBQKCCHYAOITMY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5202199999985169 +# MSLevel = MS2 +# IonizedPrecursorMass = 96.04491 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000010000000000010010001000100001100000000010100011000001000001100011111000000000000000000000000000 +78.0339 1.715845 +95.9478 1.00078 +96.0134 2.026895 +96.0449 100 + +# SampleName = 2-METHYLLACTIC ACID +# InChI = InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) +# InChIKey = BWLBGMIXKSTLSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5198839999991378 +# MSLevel = MS2 +# IonizedPrecursorMass = 105.05514 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000000000000000000000000000100000000001001000010000000100000010010010100101100010000000000000000000000000000 +105.0126 2.097761 +105.0551 100 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515744000011864 +# MSLevel = MS2 +# IonizedPrecursorMass = 157.07654 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +74.9419 22.577675 +90.0486 7.89298 +99.5129 7.504028 +115.9686 40.724971 +117.0606 66.087457 +130.0683 100 +131.0708 6.720368 +155.0655 11.437284 +156.0687 44.499425 +157.078 25.627158 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5145200000100658 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.12824 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0717 6.740863 +85.1023 33.773015 +102.1282 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5247760000059998 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.06565 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +118.0657 100 +118.0949 8.492115 + +# SampleName = Indole-3-acetonitrile +# InChI = InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +# InChIKey = DMCPFOBLJMLSNX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5457440000213865 +# MSLevel = MS2 +# IonizedPrecursorMass = 157.07657 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000001000000010000001100001000010001000001100000000110010000000000010000101000101100011000011101000000000000000000000000000 +74.9399 18.068747 +77.039 13.15242 +78.0451 10.678426 +89.041 33.42379 +90.0473 69.96834 +102.0443 9.380371 +103.0527 11.777476 +117.0592 100 +128.048 9.2673 +129.0557 16.476707 +130.0682 24.441429 +155.0666 13.165988 +156.0687 22.510176 + +# SampleName = Pyridoxamine +# InChI = InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 +# InChIKey = NHZMQXZHNVQTQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5163760000073125 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.09767 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000101000001100010110100000001100110000000110001101010000011100111000101111011111111111000000000000000000000000000 +134.0599 24.044213 +152.07 63.511053 +169.0149 6.793238 +169.0946 100 + +# SampleName = 3-FORMYLINDOLE +# InChI = InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +# InChIKey = OLNJUISKUQQNIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5201560000216432 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.06056 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000000000000110010000000000010000001000101100101000011111000000000000000000000000000 +65.04 2.782566 +89.0403 2.709868 +90.0485 3.555921 +91.0556 50.953947 +117.059 17.75 +118.0652 100 +146.0606 34.671053 + +# SampleName = CINNAMALDEHYDE +# InChI = InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ +# InChIKey = KJPRLNWUNMBNBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5191240000215203 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.06531 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000000000000000000000000001000001000100000001111000000000000000000000000000 +55.0195 11.640408 +77.0398 21.311399 +79.0555 16.802595 +91.0541 11.316033 +103.0552 20.83874 +105.0707 38.600556 +115.0545 100 +117.9612 7.289157 +133.0653 70.064875 + +# SampleName = 3-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 +# InChIKey = FSASIHFSFGAIJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5187760000353592 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.07794 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110011100000001001010010001000000100000001110000000000101010000101000101100001010111101000000000000000000000000000 +123.0651 7.165679 +150.0779 100 + +# SampleName = PARA-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = ALYNCZNDIQEVRV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5255359999978282 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.05548 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +77.0404 40.597806 +94.067 40.749149 +138.0555 100 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5195819999812556 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.07088 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +136.0636 20.45208 +348.0709 100 + +# SampleName = D-Glucosamine-6-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 +# InChIKey = XHMJOUIAFHJHBW-UKFBFLRUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5209620000528048 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.0535 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000001000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +126.0558 11.996073 +260.0535 100 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5209320000290063 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.11841 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +215.1002 100 +215.4698 3.102516 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.523692000029996 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.11439 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +156.0782 7.154539 +227.1144 100 + +# SampleName = Nicotine +# InChI = InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 +# InChIKey = SNICXCGAKADSCV-JTQLQIEISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5155520000243996 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.12349 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010110000001001010100000001001100110101110000011000000011000101001101001011010111101000000000000000000000000000 +80.0522 11.004627 +84.0835 19.52082 +106.0683 36.384666 +117.0606 73.892928 +120.0846 17.045605 +130.0683 100 +132.0837 76.503635 +163.1235 85.393258 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5242540000125473 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.03198 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +84.9604 10.383546 +125.9838 28.015564 +126.032 100 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.523692000029996 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.11439 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +110.0739 25.456191 +156.0802 43.519189 +210.0928 9.518465 +227.1144 100 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 +# InChIKey = OLXZPDWKRNYJJZ-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5147240000553666 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.10963 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +117.0574 15.868531 +136.0651 100 +252.1096 48.929209 + +# SampleName = 2'-Deoxyadenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 +# InChIKey = KHWCHTKSEGGWEX-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5242020000082448 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.07597 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000000001000010010001001001010110011100011010001110011011100111100001001110111111111101011110111010101111011111011111000000000000000000000000000 +136.0633 26.906552 +332.076 100 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5181040000081794 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0984 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +112.0513 70.013342 +228.0984 100 + +# SampleName = Gibberellin A3 +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = IXORZMNAPKEEDV-OBDJNFEBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -134.36242400001674 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +50.478 0.951503 +65.725 2.657787 +66.637 0.974727 +74.827 1.803279 +75.66 1.067623 +82.701 15.491803 +84.329 2.176913 +104.348 6.912568 +105.238 0.987022 +106.795 1.165301 +113.861 2.056694 +122.098 1.220628 +123.139 2.261612 +124.213 1.469262 +142.748 100 +147.186 2.187842 +153.827 1.191257 +154.86 1.202869 +161.081 13.169399 +162.512 1.491803 +163.525 1.293033 +166.798 2.493852 +170.798 1.57377 +173.703 1.114754 +178.679 1.148907 +179.403 2.254781 +181.152 1.718579 +183.126 2.987022 +197.098 1.236339 +200.486 5.414617 +202.225 1.847678 +203.173 1.135929 +206.401 7.663934 +208.795 1.439891 +209.442 1.44877 +210.69 1.494536 +219.032 1.430328 +219.735 1.895492 +221.158 51.571038 +226.996 25.218579 +229.474 1.534836 +234.905 1.467213 +238.805 5.693306 +239.625 1.092896 +242.586 4.339481 +249.508 1.073087 +250.563 1.052596 +258.66 2.840164 +259.562 1.54235 +267.63 1.708333 +268.507 1.273907 +277.625 5.044399 +281.252 1.083333 +286.285 1.013661 +287.43 1.146175 +296.298 1.078552 +306.797 2.449454 +315.057 1.045765 +315.832 3.344262 +316.346 1.177596 +317.162 1.218579 +325.094 1.811475 +325.811 1.325137 +334.381 1.284836 +345.521 5.046448 +354.788 3.004781 +363.482 1.709699 +364.385 1.727459 +365.275 1.378415 +373.806 1.601093 +380.542 0.998634 + +# SampleName = Gibberellin A20 +# InChI = InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = OXFPYCSNYOFUCH-KQBHUUJHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -155.09786800004122 +# MSLevel = MS2 +# IonizedPrecursorMass = 331 +# NumPeaks = 140 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000001100001001010011001000100110100001001111011000110110010111001010110101100111000000000000000000000000000 +52.472 5.533459 +53.916 0.953776 +54.975 3.571621 +56.168 2.148347 +61.801 7.143241 +62.627 3.843053 +63.403 2.429992 +70.559 4.665413 +71.541 6.947057 +72.244 1.102123 +75.752 1.004569 +77.245 2.465735 +83.4 52.835259 +86.073 4.310669 +89.503 1.510615 +93.712 5.369524 +94.273 3.292126 +95.243 3.520559 +96.027 2.155066 +98.619 67.051868 +100.516 1.386724 +103.46 1.872884 +110.12 4.684225 +110.681 1.059124 +111.242 2.474872 +112.662 3.563558 +114.734 1.440204 +117.989 2.158828 +119.093 29.938189 +123.065 3.542059 +126.872 2.612739 +127.433 9.954313 +131.917 1.642032 +132.618 1.732599 +133.529 1.750067 +137.278 1.306369 +142.496 7.581295 +143.197 1.30825 +147.189 100 +151.102 5.769954 +151.865 12.045149 +155.697 3.05563 +157.135 1.176565 +161.617 2.179253 +166.814 2.159097 +167.568 1.123354 +171.559 6.178447 +173.169 19.449073 +174.359 2.549583 +175.187 1.929051 +176.054 3.267939 +176.807 1.384574 +184.249 5.45821 +190.196 3.907552 +191.158 10.451492 +192.698 2.540446 +200.472 6.277882 +201.446 1.11771 +207.451 1.058318 +208.933 1.438054 +209.694 1.262564 +211.013 1.528084 +211.871 4.127923 +216.698 1.245902 +219.31 2.626713 +220.145 2.646869 +220.976 1.478366 +222.143 2.279764 +222.994 1.716474 +223.764 1.277345 +224.678 43.966676 +228.001 1.055361 +228.66 3.265251 +230.332 3.332438 +231.318 5.944639 +232.018 1.270089 +232.577 2.582102 +239.222 2.230046 +239.991 10.088686 +240.913 3.953238 +241.872 1.047568 +247.858 6.39613 +248.943 3.407686 +249.852 1.955657 +256 1.936307 +257.055 4.307982 +258.47 2.406342 +259.968 6.742811 +267.752 1.373824 +268.591 14.313357 +269.43 1.146197 +275.965 5.178715 +276.841 3.316313 +278.042 2.139479 +279.259 1.598764 +286.549 55.092717 +287.778 12.018275 +288.796 2.01075 +296.012 5.44746 +296.625 10.610051 +297.521 4.94222 +300.432 1.066649 +306.061 9.263639 +306.854 5.138404 +307.727 5.59527 +315.217 1.698468 +315.797 14.211234 +316.476 6.479441 +321.228 1.624832 +324.459 3.61462 +325.282 12.980382 +326.385 4.084923 +330.803 23.800054 +332.119 0.98495 +334.524 9.212577 +335.625 10.008062 +336.324 2.985757 +337.233 1.319269 +340.587 1.884977 +344.13 11.451223 +344.85 14.579414 +345.758 1.480247 +353.865 9.368449 +354.701 10.787423 +355.82 1.821822 +360.829 1.873959 +363.029 3.114754 +363.858 11.674281 +364.705 10.868046 +370.752 1.014512 +372.469 4.893846 +373.361 5.509272 +379.939 1.390755 +381.118 1.895189 +382.509 5.659769 +383.703 4.719162 +384.896 3.727493 +390.976 1.360118 +392.088 5.251277 +393.206 3.036818 + +# SampleName = Gibberellin A1 +# InChI = InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 +# InChIKey = JLJLRLWOEMWYQK-OBDJNFEBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -150.01248799995892 +# MSLevel = MS2 +# IonizedPrecursorMass = 347 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011001000100010100001001111011000110110010111001010110101100111000000000000000000000000000 +241.006 2.111497 +346.478 4.382502 +347.039 100 +347.575 2.82849 + +# SampleName = Gibberellin A24 +# InChI = InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 +# InChIKey = QQRSSHFHXYSOMF-CXXOJBQZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.7479319999834 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000000000000001000000000100000000000001100001001010001001000100110100001001011010000100110000111001000110101100111000000000000000000000000000 +50.593 1.262438 +60.198 1.006219 +80.914 1.405473 +98.732 1.205224 +100.211 1.483831 +109.115 1.929726 +119.698 7.574627 +120.304 3.926617 +120.867 6.828358 +121.479 1.187189 +135.256 4.859453 +136.58 1.663557 +139.94 1.000622 +142.713 1.985697 +145.566 1.147388 +147.042 2.554104 +156.667 1.412313 +158.918 1.596393 +161.225 1.710821 +171.299 1.490672 +177.638 1.192786 +184.514 2.027363 +186.634 15.702736 +195.681 0.993781 +196.451 1.169154 +199.265 1.274254 +210.396 1.714552 +212.545 3.656095 +213.243 42.879353 +226.996 2.886194 +236.415 0.958333 +237.432 3.689055 +242.367 3.200871 +244.485 1.597637 +252.876 9.819652 +253.538 2.887438 +255.07 25.05597 +256.422 2.261816 +257.087 73.00995 +257.619 1.95398 +264.668 5.366915 +268.529 3.994403 +270.544 1.027985 +272.824 2.006841 +282.868 2.562811 +283.511 2.564055 +290.974 0.975124 +293.632 1.284826 +295.134 1.205224 +300.985 26.847015 +301.823 4.51306 +327.009 4.609453 +329.979 1.026741 +331.854 0.964552 +334.18 0.997512 +341.434 1.209577 +344.906 100 +345.872 1.619403 +349.364 1.061567 +350.465 1.496269 +351.398 1.072761 +373.262 1.112562 +389.261 1.21393 +390.645 1.478234 +398.69 1.298507 + +# SampleName = Gibberellin A19 +# InChI = InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 +# InChIKey = VNCQCPQAMDQEBY-YTJHIPEWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -165.66255200001478 +# MSLevel = MS2 +# IonizedPrecursorMass = 361 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000000000000001000000000100000000000001100001001010011001000100110100001001111011000100110010111001010110101100111000000000000000000000000000 +56.818 1.230263 +80.171 2.035287 +81.468 1.248804 +82.757 11.399522 +89.739 1.08134 +94.747 2.623804 +96.654 2.611244 +99.202 1.632177 +106.819 2.641746 +109.128 3.872608 +110.607 2.756579 +116.635 1.73744 +118.953 4.307416 +122.635 1.026316 +128.653 1.336722 +130.691 1.385167 +132.711 13.367225 +133.252 5.454545 +135.731 5.4689 +138.066 1.651914 +138.969 1.048445 +145.437 6.375598 +146.247 7.470096 +147.093 1.128589 +148.446 5.928828 +149.167 1.458732 +150.408 1.841507 +158.462 2.544258 +159.876 2.340909 +161.105 6.830144 +162.729 8.869617 +165.068 1.041866 +171.065 5.636962 +173.268 1.921651 +174.839 15.651914 +176.988 17.171053 +178.487 1.258373 +184.871 8.995215 +187.378 2.748804 +189.24 1.902512 +190.572 1.621411 +194.413 1.052632 +195.668 1.15311 +196.651 1.113038 +198.275 5.779306 +200.826 8.797847 +201.586 1.586722 +202.494 1.760766 +203.105 56.692584 +210.945 1.828349 +212.559 2.288278 +213.414 6.919856 +215.279 1.336124 +224.266 1.008373 +226.345 0.991029 +229.129 26.650718 +229.645 2.555024 +231.237 6.100478 +234.59 2.285287 +237.73 1.486244 +241.441 4.176435 +243.79 1.340311 +244.722 0.964713 +250.694 1.721292 +253.257 6.088517 +254.831 9.407895 +255.717 4.575957 +256.91 2.138756 +258.555 1.139952 +263.173 1.206938 +271.457 1.788876 +272.491 5.434211 +273.012 54.395933 +273.726 10.97488 +274.735 0.961722 +282.146 1.349282 +282.889 1.552033 +288.487 8.151914 +291.821 1.397727 +292.765 1.635766 +296.765 2.774522 +298.621 4.70634 +299.446 8.325359 +301.955 0.985048 +302.861 1.236842 +311.154 1.315191 +313.166 1.135167 +317.01 34.360048 +317.547 6.010766 +321.575 1.51555 +322.507 1.244617 +330.532 1.919258 +338.996 1.107057 +340.194 1.180024 +342.567 6.447368 +343.311 8.941388 +350.258 1.511364 +359.446 1.324163 +360.828 100 +361.703 10.657895 +368.547 1.101077 +369.42 1.778708 +370.367 0.982656 +378.283 0.966507 +379.11 1.282895 +387.865 1.034689 +388.654 0.999402 +389.522 1.050239 +397.94 1.285885 + +# SampleName = Quercetin-3-O-beta-glucopyranosyl-6''-acetate +# InChI = InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1 +# InChIKey = IGLUNMMNDNWZOA-LNNZMUSMSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110010001001011100011000111110011110001011110101101111000000000000000000000000000 +69.0248 2.46443 +81.0275 5.167114 +85.0231 3.189262 +97.0253 2.641611 +99.041 1.599329 +109.0267 6.939597 +109.0813 1.769128 +127.0394 4.873154 +187.0641 2.142282 +303.0557 100 +303.1466 17.369128 +304.0592 4.159732 + +# SampleName = pelargonidin-3-O-glucoside +# InChI = InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1 +# InChIKey = ABVCUBUIXWJYSE-GQUPQBGVSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +271.0656 100 +271.1515 19.363562 +272.0694 5.290904 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0124 3.160873 +121.0281 3.791431 +151.0024 20.598222 +178.9971 9.814066 +273.038 1.794665 +301.0325 100 +302.0365 4.478577 +603.0775 1.665319 + +# SampleName = apigenin-7-O-glucoside +# InChI = InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KMOUJOKENFFTPU-QNDFHXLGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +153.0178 2.617781 +271.0595 100 +271.1478 14.103343 +271.3136 2.758359 +271.4309 1.034195 +271.4998 1.080547 +271.5576 1.069909 +271.6829 1.347264 +272.0643 6.743161 +272.1513 1.258359 + +# SampleName = Daidzein-8-C-glucoside +# InChI = InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 +# InChIKey = HKEAFJYKMMKDOR-VPRICQMDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +223.0858 2.576779 +224.0795 2.077154 +253.0676 3.419476 +264.9984 3.934831 +266.0473 3.622472 +267.0817 100 +267.9887 15.782772 +268.8756 4.793258 +269.7618 2.192509 +277.0682 11.370787 +295.0747 19.265918 +296.0299 3.450187 +307.0728 2.805243 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.0404 100 +271.1248 20.444154 +272.0447 4.480078 + +# SampleName = Daidzein-8-C-glucoside +# InChI = InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 +# InChIKey = HKEAFJYKMMKDOR-VPRICQMDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +132.0213 2.124763 +133.0295 4.724919 +209.0601 2.168285 +221.0597 2.288807 +222.0676 4.633411 +223.0395 2.057806 +223.0756 4.652383 +224.0474 3.084477 +237.055 3.377971 +239.0703 2.054458 +253.0497 3.935945 +267.0657 87.568352 +268.0697 4.622252 +277.0496 9.783506 +295.0606 58.520254 +296.0643 2.939404 +307.062 2.471822 +415.1029 100 +416.1081 6.29394 + +# SampleName = Luteolin-7-O-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = PEFNSGRTCBGNAN-QNDFHXLGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +135.0423 2.44554 +153.0179 7.731561 +161.0233 1.022727 +287.0551 100 +287.1409 6.114923 +288.059 5.947684 +449.1084 13.76072 +449.2874 1.054889 +450.1119 1.241852 + +# SampleName = Quercetin-3-O-arabinoglucoside +# InChI = InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 +# InChIKey = YNMFDPCLPIMRFD-KSPKLRDJSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011110011000011110011110001011110101001111000000000000000000000000000 +151.0658 3.290574 +179.0249 3.337423 +255.0751 2.344674 +271.0604 3.394311 +297.1495 2.586726 +298.1371 2.85778 +299.0587 4.139431 +300.0393 100 +301.0289 68.689347 +301.9537 12.89459 +302.8823 5.305075 +303.7888 2.603458 +595.1357 18.382599 +596.2069 3.364194 + +# SampleName = Luteolin-7-O-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = PEFNSGRTCBGNAN-QNDFHXLGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +287.0554 100 +287.1413 5.383721 +288.0593 1.883721 +449.1089 74.379845 +449.2193 1.885271 +450.1063 1.496124 +897.2102 8.569767 + +# SampleName = cyanidin-3-O-rutinoside +# InChI = InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1 +# InChIKey = USNPULRDBDVJAO-FXCAAIILSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +125.0239 2.307431 +147.0049 2.341364 +227.0351 2.1717 +239.035 2.612827 +255.0296 6.549033 +256.0327 2.002036 +256.0413 2.748558 +257.0453 2.205633 +283.0244 4.784527 +284.0315 49.474041 +285.0391 32.914829 +299.0558 3.427214 +593.1506 100 +594.1577 6.209705 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +300.0545 3.703896 +301.0421 7.548052 +463.0964 100 +464.043 11.654545 +464.9267 4.761039 +465.7814 2.555844 + +# SampleName = 3,4-DIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ +# InChIKey = HJBWJAPEBGSQPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100000000000110011010011010100101101111000000000000000000000000000 +65.0404 5.803972 +77.0402 38.868739 +89.0408 43.160622 +89.0902 3.955959 +90.0485 18.108808 +91.0564 100 +91.1062 11.34715 +92.0269 3.083765 +92.0642 6.129534 +102.0485 30.699482 +102.0994 3.74266 +103.0569 13.2038 +105.036 39.827288 +105.0896 4.929188 +117.0364 29.170984 +118.0443 21.48532 +119.0518 41.018998 +119.1077 3.942142 +120.0598 9.25734 +131.0526 5.460276 +132.0599 23.998273 +133.0317 26.105354 +147.048 15.112263 +148.0556 7.974093 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +178.9977 1.098965 +255.0282 1.170048 +271.023 1.879917 +300.0262 27.025535 +301.034 28.074534 +447.0922 100 +448.0953 4.289855 +895.1933 28.902692 +896.1943 1.229262 + +# SampleName = kaempferol-3-O-robinoside-7-O-rhamnoside +# InChI = InChI=1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 +# InChIKey = PEFASEPMJYRQBW-HKWQTAEVSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +284.0414 4.116107 +285.0385 5.968456 +430.1053 4.207383 +593.1577 100 +594.14 13.228188 +595.0857 4.736913 +596.0311 2.4 +739.2196 2.791275 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0494 10.00263 +151.9679 2.184377 +179.0329 5.207785 +243.055 4.509469 +254.0434 3.249605 +255.0425 21.028406 +255.9785 5.324829 +271.0453 40.54445 +272.0024 11.312467 +272.9251 4.130721 +297.3372 2.916886 +298.9362 3.829563 +300.0397 100 +301.0162 44.029458 +301.9424 10.387954 +302.8185 3.4495 +303.7666 2.330352 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 180 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +50.5644 2.589928 +51.4676 2.374101 +52.4136 3.021583 +53.2875 2.94964 +54.2127 2.302158 +55.2823 2.805755 +58.9573 2.805755 +59.8702 2.230216 +60.8869 2.589928 +63.0446 9.640288 +64.0747 2.877698 +65.0786 12.661871 +66.0003 3.021583 +67.0539 5.395683 +69.0104 3.956835 +69.9423 2.158273 +70.8238 2.086331 +72.0766 2.014388 +74.6172 2.733813 +75.474 2.230216 +77.0471 4.100719 +78.0449 2.014388 +79.05 7.410072 +80.0285 6.546763 +81.0017 4.676259 +82.0036 2.877698 +83.05 19.71223 +83.8994 3.956835 +84.9541 2.374101 +86.0858 2.446043 +89.0492 5.755396 +91.0593 15.755396 +92.0873 17.697842 +93.0676 100 +93.9854 15.035971 +95.0551 17.985612 +96.002 5.323741 +97.0403 3.021583 +103.1898 2.589928 +104.1064 2.158273 +105.0908 15.827338 +106.0276 6.043165 +107.0513 39.496403 +108.0639 48.992806 +109.0376 31.654676 +109.9277 5.395683 +111.2568 3.453237 +112.7401 2.014388 +114.1555 2.014388 +115.1314 6.18705 +116.1727 3.669065 +117.0751 65.827338 +117.9098 10 +119.0742 21.870504 +120.0183 15.467626 +120.9995 14.316547 +121.9386 4.604317 +123.046 15.251799 +123.9722 6.546763 +125.2215 3.23741 +126.8559 3.669065 +127.9269 4.676259 +129.0273 11.007194 +130.0572 16.330935 +131.0816 30.791367 +132.0248 12.014388 +133.0744 24.604317 +133.9427 5.827338 +135.0515 31.007194 +136.039 20.57554 +137.0343 22.733813 +137.8563 5.539568 +139.0526 5.467626 +140.0088 3.381295 +141.0439 11.942446 +142.0636 11.223022 +143.0891 71.223022 +143.9902 14.892086 +145.0621 57.697842 +145.9295 14.388489 +147.0319 11.223022 +147.9552 5.827338 +148.9784 4.532374 +150.0483 3.309353 +151.0221 23.021583 +151.941 6.618705 +152.9693 4.676259 +154.0671 28.057554 +155.058 36.18705 +156.076 35.107914 +157.0755 56.043165 +158.0283 33.309353 +159.0665 73.381295 +159.956 17.194245 +161.0433 48.273381 +161.8954 9.928058 +163.0115 21.294964 +164.0143 21.726619 +165.0109 10.143885 +165.9855 4.676259 +167.0799 30 +168.0288 16.043165 +169.0761 22.230216 +170.0492 12.230216 +171.0715 41.079137 +171.9852 10.28777 +173.061 26.330935 +174.0066 11.798561 +175.011 8.776978 +175.9731 3.453237 +176.9536 3.884892 +177.8132 2.086331 +179.0608 4.100719 +180.0178 3.884892 +181.051 2.805755 +182.0578 14.100719 +183.0829 39.928058 +184.0469 32.661871 +185.0543 54.388489 +185.9664 17.194245 +187.059 61.438849 +187.9721 14.964029 +188.9734 7.841727 +189.9567 4.676259 +190.9975 9.42446 +191.9998 6.618705 +192.9169 3.381295 +193.7756 2.374101 +195.0768 17.122302 +196.0077 7.410072 +196.9886 8.417266 +198.0272 9.42446 +199.0491 10.071942 +200.0546 6.690647 +201.0566 15.755396 +201.9591 5.395683 +209.0081 3.165468 +210.0628 13.381295 +211.0589 57.697842 +211.9972 17.482014 +213.0171 18.489209 +214.0131 26.043165 +215.0003 17.913669 +215.9017 6.402878 +216.8992 3.52518 +218.1631 2.517986 +219.0885 5.755396 +220.8813 2.014388 +223.0355 6.115108 +223.9845 3.093525 +224.8375 2.733813 +225.803 4.748201 +227.049 52.230216 +228.0157 12.733813 +229.0383 26.906475 +229.9445 6.18705 +231.4677 2.589928 +235.8513 2.158273 +238.0285 6.978417 +239.0543 47.05036 +240.0088 20.503597 +240.9618 8.776978 +241.9942 3.453237 +243.0377 11.151079 +243.9095 2.877698 +252.5667 2.014388 +255.0522 36.258993 +255.9836 10.215827 +257.0052 7.410072 +257.9217 2.517986 +266.0464 2.94964 +267.0702 14.748201 +268.0515 14.748201 +268.9888 3.81295 +282.7227 3.165468 +284.0126 8.201439 +285.0527 81.007194 +285.9692 16.618705 +287.0686 4.100719 +288.7403 2.014388 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +83.0272 2.602291 +93.0822 8.61819 +107.0618 11.489362 +119.0842 41.150339 +119.9232 5.777414 +120.9223 2.391863 +149.3753 2.674772 +150.2055 2.936638 +151.0336 100 +151.8989 14.103343 +152.7511 4.196867 +164.0136 3.175123 +165.0182 4.811784 +175.0391 3.474398 +177.0464 11.400514 +177.8813 2.178162 +193.0267 2.04606 +227.0925 2.525134 +271.0796 64.69488 +271.9768 12.864157 +272.8763 3.883563 + +# SampleName = Quercetin-3-O-arabinoglucoside +# InChI = InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 +# InChIKey = YNMFDPCLPIMRFD-KSPKLRDJSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011110011000011110011110001011110101001111000000000000000000000000000 +229.0689 0.9801 +317.0836 15.970149 +317.1732 0.977967 +324.0226 1.938166 +325.0305 0.849325 +619.1275 100 +619.2494 2.52452 +620.1297 4.50462 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +68.9872 12.626473 +69.0266 3.686764 +77.0303 4.698545 +79.0464 4.851005 +93.0279 9.77131 +105.0296 7.345807 +107.0454 12.085932 +109.0248 8.503119 +111.0043 7.505198 +115.0513 4.033264 +121.026 49.306999 +121.0823 5.356895 +127.0525 3.596674 +128.0606 4.719335 +129.0677 5.502426 +133.0267 5.024255 +137.022 18.468468 +145.0639 4.733195 +147.0436 11.794872 +153.0179 100 +153.0811 9.72973 +157.0646 18.510049 +161.0599 4.067914 +165.0185 25.537076 +171.0443 7.858628 +185.0602 10 +213.0555 26.749827 +229.05 8.198198 +231.0657 5.564796 +241.0503 7.519058 +258.053 14.261954 +259.0598 4.234234 +287.0556 32.480942 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +85.0231 5.551471 +85.0716 1.599724 +97.0251 2.18704 +137.0246 1.867188 +153.0208 1.995404 +165.021 2.722426 +229.0545 3.488511 +257.0493 3.240349 +285.0453 1.91636 +303.0558 100 +303.1465 17.412684 +304.0598 5.78125 +304.1502 1.676011 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +169.0456 3.604386 +341.0244 26.609649 +341.1158 1.465789 +487.0819 100 +487.1919 2.676754 +631.0213 1.326316 +659.0114 1.35307 +659.0441 4.785088 +805.0914 2.078947 +951.1807 37.811404 + +# SampleName = cyanidin-3-O-rutinoside +# InChI = InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1 +# InChIKey = USNPULRDBDVJAO-FXCAAIILSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +287.0568 100 +287.1457 11.366856 +288.0606 3.973088 + +# SampleName = DL-threo-beta-Methylaspartic acid +# InChI = InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/f/h7,9H +# InChIKey = LXRUAYBIUSUULX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5262319999985721 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000001000000000010100000000000000100000000011001000010000100110000010100100101111110010000000000000000000000000000 +102.0549 6.044919 +148.061 100 + +# SampleName = Glucosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-QZABAPFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5214839999894139 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.08717 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +162.0775 14.670846 +180.0872 100 + +# SampleName = Diethanolamine +# InChI = InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 +# InChIKey = ZBCBWPMODOFKDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5154079999982741 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.08677 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000100010000100010000101100000100010001011011000001100000001100101011111010010000000000000000000000000000 +88.0778 2.354941 +106.0293 1.641175 +106.0868 100 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5215359999510838 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.15976 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +484.1136 7.232824 +612.8618 5.121183 +612.9628 7.181298 +613.1598 100 + +# SampleName = GUANINE +# InChI = InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +# InChIKey = UYTPUPDQBNUYGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5242200000168395 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.05721 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010000000010011110010001100010000001011110001100010101010100111000101100001110011111000000000000000000000000000 +111.0206 12.024254 +131.5321 10.732276 +152.0572 100 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5154840000045624 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.09946 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +152.0585 64.694722 +283.9827 3.301138 +284.0995 100 + +# SampleName = Guanosine 5'-diphosphate-D-mannose +# InChI = InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1/f/h19,29,31H,17H2 +# InChIKey = MVMSCBBUIHUTGJ-GDJBGNAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5210200000647092 +# MSLevel = MS2 +# IonizedPrecursorMass = 606.08495 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000011001000010010001001001011110111100011110011110011001100110100001011111101100111101111110111110101111111111011111000000000000000000000000000 +444.0331 23.547009 +606.085 100 + +# SampleName = Guanosine-3',5'-cyclic monophosphate +# InChI = InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 +# InChIKey = ZOOGRGPOEVQQDX-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.519645999986551 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.05523 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000010001000010010001001001011110010100011110011110011001100110100001011110101100111101011110111110101111011111011111000000000000000000000000000 +135.032 26.368452 +152.0582 100 +346.0552 16.886404 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5245360000003529 +# MSLevel = MS2 +# IonizedPrecursorMass = 110.02755 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +92.0174 2.78189 +110.0275 100 + +# SampleName = Guanosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 +# InChIKey = RQFCJASXJCIDSX-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5249620000427058 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0658 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000011001000010010001001001011110010100011110011110011001100110100001011110101100111101011110111010101111011111011111000000000000000000000000000 +152.063 100 +364.0658 47.975104 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5215359999510838 +# MSLevel = MS2 +# IonizedPrecursorMass = 613.15976 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +484.1439 2.454695 +612.8718 2.303813 +613.1598 100 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254720000209545 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07113 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +130.0685 100 +176.0711 90.534619 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5245160000413307 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.08857 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +94.0411 8.512098 +110.0359 18.249669 +119.0363 14.782713 +137.0474 100 + +# SampleName = Isonicotinate +# InChI = InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H +# InChIKey = TWBYWOBDOCUKOW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5255999999889127 +# MSLevel = MS2 +# IonizedPrecursorMass = 124.03983 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +80.0519 25.437547 +96.0469 21.436051 +124.0398 100 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5245160000413307 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.08857 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +110.0362 5.514555 +137.0473 100 + +# SampleName = Inosine-5'-monophosphate +# InChI = InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = GRSZFWQUAKGDAV-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5239940000478782 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.0549 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110010100011110011110011001100110110001001110111100111100011110111010101011011111011111000000000000000000000000000 +94.042 2.40806 +97.029 11.47775 +110.0353 4.313182 +119.0362 3.351805 +137.0468 100 +349.0549 1.11251 + +# SampleName = Isobutyryl coenzyme A +# InChI = InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 +# InChIKey = AEWHYWSPVRZHCT-NDZSKPAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5202259999350645 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.16487 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010011001001011011111011100111110011110111011101111100101111110111111111101111111111011111111111111111111000000000000000000000000000 +99.511 11.830432 +136.059 28.691746 +159.0608 9.430095 +229.1004 17.175744 +331.1647 100 +428.031 21.993262 +838.1649 72.318922 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5183120000253894 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11947 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +70.066 100 +116.0717 35.443431 +130.0993 16.29714 +158.0939 12.629507 +175.1195 61.17903 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5183120000253894 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11947 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +70.066 100 +116.0717 35.443431 +130.0993 16.29714 +158.0939 12.629507 +175.1195 61.17903 + +# SampleName = Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +# InChIKey = PHIQHXFUZVPYII-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5206600000349226 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.11299 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +60.0828 12.933287 +85.0305 25.780605 +102.0939 20.36795 +103.0411 47.077029 +162.113 100 + +# SampleName = Histidinol +# InChI = InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 +# InChIKey = ZQISRDCJNBUVMM-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5220280000060029 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.09801 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110111000001100011000000010000101100000001110001000010000011100101000101101011110011011000000000000000000000000000 +81.0452 100 +95.0611 29.803974 +124.0872 77.997066 +125.0722 13.708494 +142.098 46.019469 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5262320000269938 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +84.0444 100 +102.0552 24.346363 +130.0502 24.29459 +148.061 11.144188 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5128440000703449 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.24981 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +86.0971 100 +199.1823 40.676949 +227.1766 36.285347 +408.2498 13.239075 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5218200000456363 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.07694 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +84.0447 100 +130.0502 57.847309 +147.0769 9.361702 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5218200000456363 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.07694 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +56.053 9.098015 +84.0458 100 + +# SampleName = DL-Homocystine +# InChI = InChI=1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1/f/h11,13H +# InChIKey = ZTVZLYBCZNMWCF-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5250080000109847 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.06295 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101100010000000010000001100000100011101011010000101110100011100101111111010010000000000000000000000000000 +88.0241 100 +90.0398 55.352867 +98.9878 15.665261 +100.9933 2.287082 +118.0351 11.215369 +134.0311 60.221183 +136.0471 78.531524 +210.9685 2.674724 +269.063 3.573139 + +# SampleName = Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +# InChIKey = PHIQHXFUZVPYII-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5206600000349226 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.11299 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +57.0337 5.225364 +58.0661 42.664953 +59.0737 14.310197 +60.0819 39.562982 +61.0322 2.913453 +85.0287 100 +102.0911 69.622965 +103.0393 40.531277 +162.113 2.818338 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5153440000071896 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10242 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +69.0706 6.774194 +86.0954 100 +88.0034 2.211385 +99.5113 2.482732 +115.9657 4.409867 +132.1024 5.71537 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07113 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +68.0523 1.291578 +70.0686 100 +116.0711 1.428571 + +# SampleName = Norvaline +# InChI = InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = SNDPXSYFESPGGJ-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5154079999982741 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08677 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101100100011001000010000000100000001100100111111110010000000000000000000000000000 +72.0813 100 +118.0868 7.221043 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208519999939654 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.06604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +56.0511 9.021739 +74.061 100 +84.0457 10.055995 +102.0565 34.189723 +120.066 23.409091 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5209160000276825 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.05039 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +84.045 100 +130.0504 23.349206 + +# SampleName = Mecamylamine +# InChI = InChI=1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 +# InChIKey = IMYZQPCYWPFTAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5143280000083905 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.17519 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001101001000000001001000100010100010000011000100000001000001111100011010110101000000000000000000000000000 +67.0552 5.313645 +79.0547 6.098297 +81.0698 100 +95.0862 16.044406 +137.1317 58.568657 +168.1752 12.511317 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5153440000071896 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10242 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +69.0716 33.733934 +86.0972 100 +97.9536 9.47755 +98.9638 29.711234 +115.9675 24.002671 +124.9671 18.277416 + +# SampleName = NICOTINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) +# InChIKey = DFPAKSUCGFBDDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5211879999933444 +# MSLevel = MS2 +# IonizedPrecursorMass = 123.05581 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001010000000000010000110000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +78.0355 8.679684 +80.0508 36.917713 +96.0458 5.25802 +123.0558 100 + +# SampleName = NICOTINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) +# InChIKey = DFPAKSUCGFBDDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5211879999933444 +# MSLevel = MS2 +# IonizedPrecursorMass = 123.05581 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001010000000000010000110000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +78.0331 39.495478 +79.0411 6.996668 +80.0494 100 +96.046 10.647311 +123.0558 25.359353 + +# SampleName = N-Methylalanine +# InChI = InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H +# InChIKey = GDFAOVXKHJXLEI-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +58.0658 100 +104.0711 73.066374 + +# SampleName = P-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = FJKROLUGYXJWQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5199480000328549 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.03949 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +95.0503 100 +121.0293 92.461861 +139.0395 51.032007 + +# SampleName = Orotic acid +# InChI = InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) +# InChIKey = PXQPEWDEAKTCGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5273920000092858 +# MSLevel = MS2 +# IonizedPrecursorMass = 157.02491 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010010110000000100010010001001101001100010000010110111010001000101101011111000000000000000000000000000 +68.0141 87.579693 +74.9392 53.175915 +99.5109 21.27745 +111.0193 100 +115.9648 90.460449 +139.0143 89.468713 +157.0249 78.441558 + +# SampleName = TRANS-ORTHO-COUMARIC ACID +# InChI = InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H +# InChIKey = PMOWTIHVNWZYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5198840000275595 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.05514 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +65.0384 6.470007 +69.0333 6.328279 +77.0382 39.551747 +91.053 72.017139 +95.0488 29.792353 +103.0533 100 +121.0633 11.654581 +123.0423 91.001978 +147.0425 77.125906 +165.0551 5.731707 + +# SampleName = Nicotinic acid mono nucleotide +# InChI = InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1 +# InChIKey = JOUIQRNQJGXQDC-ZYUZMQFOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00365800002555261 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.04789 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001100001001000010010001001001000000010100011110011110001000100110100001001111101100111100111110011010101011111111011111000000000000000000000000000 +97.0288 46.968954 +124.0395 100 +336.0484 5.85866 + +# SampleName = 4-Nitrophenyl phosphate +# InChI = InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H +# InChIKey = XZKIHKMTEMTJQX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5204580000395254 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.00107 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000010000001000001110000000000000000000000100000001000100000110000010010101100110101100110011010101010001111011111000000000000000000000000000 +75.0237 7.579787 +94.0412 100 +109.0279 7.034574 +123.0313 6.183511 +174.0079 56.635638 +202.9983 20.651596 +220.0011 50.738032 + +# SampleName = Piperacillin +# InChI = InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 +# InChIKey = IVBHGBMCVLDMKU-GXNBUGAJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.514795999947637 +# MSLevel = MS2 +# IonizedPrecursorMass = 518.17091 +# NumPeaks = 7 +# MolecularFingerPrint = 000000010010000000100000000000000001100000000010000000000000000001000001011011101010110111110011110100001101011101011111111001101010100111111111111111001111111111111000000000000000000000000000 +114.0388 5.545706 +115.051 7.451524 +132.0455 3.069945 +143.0832 100 +160.0452 17.243767 +376.0975 3.136427 +518.1709 3.282548 + +# SampleName = PIPES +# InChI = InChI=1/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/f/h11,14H +# InChIKey = IHPYMWDTONKSCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5157040000085544 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.06842 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000101000101000110101000000110101010100001100000101110101011111000111110100011101001011011010111000000000000000000000000000 +70.0658 100 +84.0808 35.967108 +97.0772 37.683232 +98.0848 64.783697 +112.1011 23.321416 +113.1082 29.352878 +127.1239 37.432964 +152.0387 96.675009 +192.058 29.806936 + +# SampleName = Pralidoxime +# InChI = InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1 +# InChIKey = JBKPUQTUERUYQE-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.07146 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000100000000000001000001010001100100000100000001100111001000000000100000010110100000000000010000100000101100001010110111000000000000000000000000000 +92.0523 14.524023 +93.0595 85.646076 +119.0627 100 +120.0714 28.355715 +137.0715 92.270964 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 +# InChIKey = OLXZPDWKRNYJJZ-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5147240000553666 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.10963 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +136.0631 39.169289 +252.1096 100 + +# SampleName = 2'-Deoxyadenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 +# InChIKey = KHWCHTKSEGGWEX-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5242020000082448 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.07597 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000000001000010010001001001010110011100011010001110011011100111100001001110111111111101011110111010101111011111011111000000000000000000000000000 +81.0357 20.342679 +136.0653 100 +332.076 77.926124 + +# SampleName = 2'-Deoxycytidine-5'-diphosphate +# InChI = InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 +# InChIKey = FTDHDKPUHBLBTL-SHYZEUOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5270600000244485 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.03107 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000010001000010000001001001111010010100011110001111001010100111100001011110101111111100111110110010101111011111010111000000000000000000000000000 +105.0895 57.627886 +106.0929 7.750113 +121.0863 7.559982 +387.2481 100 +388.2513 49.298325 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5181040000081794 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.0984 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +112.0536 100 +117.0582 25.838384 +228.0984 50.491582 + +# SampleName = 2'-Deoxyinosine 5'-monophosphate +# InChI = InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1 +# InChIKey = PHNGFPPXDJJADG-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5186139999864281 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.05998 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000000001000010010001001001010110010100011010011110011011100111110001001110111111111100011110111010101011011111011111000000000000000000000000000 +81.0343 8.808845 +137.0466 77.289586 +217.072 13.405136 +332.8524 6.584879 +333.06 100 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 +# InChIKey = WTDRDQBEARUVNC-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.516168000046946 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0766 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +152.0717 10.436391 +181.0496 6.071746 +198.0766 100 + +# SampleName = 3'-Dephosphocoenzyme A +# InChI = InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1 +# InChIKey = KDTSHFARGAKYJN-IBOSZNHHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5155599998261096 +# MSLevel = MS2 +# IonizedPrecursorMass = 688.15667 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000011001000010011001001011011111111100111110011110111011100111100101111110111111111101111110111011111111011111111111000000000000000000000000000 +261.1315 8.012679 +688.1567 100 + +# SampleName = 3-Hydroxykynurenine +# InChI = InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) +# InChIKey = VCKPUUFAIGNJHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5171360000133518 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0875 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001110000000011001100011101100110111010101110111111011111000000000000000000000000000 +208.0697 11.596251 +224.0759 13.283521 +225.0875 100 + +# SampleName = Acetylcholine +# InChI = InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 +# InChIKey = OIPILFWXSMYKGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.11807 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000001101100110100011001000001000001001000001110001111111110010000000000000000000000000000 +87.0442 100 +146.0648 6.033713 +146.1181 90.679227 + +# SampleName = 3-Hydroxykynurenine +# InChI = InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) +# InChIKey = VCKPUUFAIGNJHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5171360000133518 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0875 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001110000000011001100011101100110111010101110111111011111000000000000000000000000000 +110.0706 12.902542 +136.047 9.131356 +152.0892 20.112994 +208.0777 26.115819 +208.9568 14.548023 +209.0499 66.758475 +224.7446 9.265537 +224.9298 9.088983 +224.9783 14.781073 +224.9984 10.677966 +225.0875 100 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5242659999566968 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.06032 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +136.0632 9.471109 +329.8911 2.622592 +330.0603 100 + +# SampleName = Acetylcholine +# InChI = InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 +# InChIKey = OIPILFWXSMYKGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.11807 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000001101100110100011001000001000001001000001110001111111110010000000000000000000000000000 +87.0457 10.556057 +145.9591 1.143673 +146.1181 100 + +# SampleName = Adenosine 5'-diphospho-glucose +# InChI = InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1/f/h28,30H,17H2 +# InChIKey = WFPZSXYXPSUOPY-ROYWQJLOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5256400000916983 +# MSLevel = MS2 +# IonizedPrecursorMass = 590.09004 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000011001000010010001001001010110111100011110011110011001100110100001001111111100111101111110111110101111011111011111000000000000000000000000000 +428.0386 100 +590.09 47.523962 +590.1827 12.615815 + +# SampleName = Allantoin +# InChI = InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1 +# InChIKey = POJWUDADGALRAB-PVQJCKRUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5239480000227559 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.05179 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000100000000011000000000000000000000011110010000010010011100000000100010100001011110001100010100010100110010101100001111010011000000000000000000000000000 +116.0457 10.314313 +158.9885 11.299162 +159.0518 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5247760000059998 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.06565 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +94.0349 2.079138 +94.0657 100 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.14389 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +135.1194 14.11399 +152.1439 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5247760000059998 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.06565 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.0347 31.60077 +78.4789 8.562121 +94.0657 100 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5174720000127309 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.07727 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +111.0201 4.273602 +132.0773 100 + +# SampleName = Cystathionine +# InChI = InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +# InChIKey = ILRYLPWNYFXEMH-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5160720000390029 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.07522 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +88.0295 6.056591 +134.036 21.655064 +191.0155 5.549068 +207.0452 81.98967 +223.0752 100 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5234840000412078 +# MSLevel = MS2 +# IonizedPrecursorMass = 244.09332 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +112.052 61.461138 +244.019 3.64746 +244.0933 100 + +# SampleName = Cytidine-3',5'-cyclicmonophosphate +# InChI = InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1/f/h15H,10H2 +# InChIKey = WCPTXJJVVDAEMW-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.527645999966353 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.04909 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000110000001001000000001000010000001001001111010011100011110011111011001100110100001011110101100111100111110110110101111111111010111000000000000000000000000000 +112.0515 28.174235 +306.0491 100 + +# SampleName = Cytidine-5'-monophosphate +# InChI = InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = IERHLVCPSMICTF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5229619999909119 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.05965 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100011110110010101111011111010111000000000000000000000000000 +112.0519 50.641026 +324.0597 100 + +# SampleName = Glucosamine +# InChI = InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 +# InChIKey = MSWZFWKMSRAUBD-QZABAPFNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5214839999894139 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.08717 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000101000011100010110000000000100100000000011001100011100011110010010101111011111010111000000000000000000000000000 +72.0467 16.357209 +162.08 15.979096 +179.9997 9.219182 +180.0333 9.996926 +180.0872 100 + +# SampleName = D-(+)-Trehalose +# InChI = InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = HDTRYLNUVZCQOY-LIZSDCNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5224760000146489 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.12401 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +163.0857 17.196702 +297.041 29.522968 +325.1602 12.314488 +342.9413 12.408716 +343.0549 100 +343.124 33.303887 +343.1771 28.068316 +343.6185 10.088339 + +# SampleName = D-Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 +# InChIKey = PHIQHXFUZVPYII-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5206600000065009 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.11299 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +103.0389 8.719958 +162.0686 5.008359 +162.113 100 + +# SampleName = DL-alpha,epsilon-Diaminopimelic acid +# InChI = InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H +# InChIKey = GMKMEZVLHJARHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5170720000080564 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.10315 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000010000100110100011100100111111010010000000000000000000000000000 +82.0671 13.18979 +128.0731 53.069214 +191.1031 100 + +# SampleName = Cytidine 5'-diphosphocholine +# InChI = InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 +# InChIKey = RZZPDXZPRHQOCG-OJAKKHQRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5230880000226534 +# MSLevel = MS2 +# IonizedPrecursorMass = 489.11513 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000110000001001100011001000010000001001011111010010110011111011111101000100111100111111110101100111100111111110011111111011111110111000000000000000000000000000 +264.0467 10.388514 +360.0662 9.605856 +378.077 11.661036 +489.1151 100 + +# SampleName = 4-METHOXYCINNAMIC ACID +# InChI = InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ +# InChIKey = AFDXODALSZRGIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +88.9985 2.231858 +103.0551 67.580666 +105.0702 3.981635 +131.051 4.267313 +133.0663 29.562556 +176.9785 2.872083 +177.0552 100 + +# SampleName = Cyanidin-3-glucoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-GQUPQBGVSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +109.029 3.241604 +125.0243 7.20056 +147.0084 12.089552 +148.016 5.436567 +183.0452 5.591418 +187.0404 3.022388 +199.0404 4.474813 +211.0401 11.464552 +212.0478 5.532649 +227.0345 9.375 +239.0347 8.496269 +240.0424 5.43097 +255.0299 16.837687 +256.037 10.382463 +257.0447 5.029851 +283.025 9.412313 +284.0326 100 +285.04 70.51306 +286.0441 6.741604 +447.0927 81.315299 +448.0964 10.755597 + +# SampleName = 4-METHOXYCINNAMIC ACID +# InChI = InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ +# InChIKey = AFDXODALSZRGIH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.0385 11.636872 +77.0834 2.370391 +79.0546 12.849162 +79.1013 2.858659 +90.046 19.513966 +90.0954 3.860335 +103.0541 15.709497 +103.1067 2.401117 +105.0696 6.430168 +118.0413 31.329609 +118.0982 4.779888 +133.0651 82.960894 +133.1256 15.709497 +161.0603 100 +161.1268 16.988827 + +# SampleName = 4'-hydroxyisoflavone-7-O-glucoside +# InChI = InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KYQZWONCHDNPDP-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +252.0423 8.788153 +253.05 100 +254.0531 3.091793 +415.1029 14.300249 +669.1609 16.730726 +831.2136 12.593262 + +# SampleName = 4'-hydroxyisoflavone-7-O-glucoside +# InChI = InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KYQZWONCHDNPDP-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +195.0448 2.839347 +208.0526 2.238832 +223.0389 6.841924 +224.0459 4.062715 +251.0349 4.342784 +252.0424 35.420962 +253.0499 100 +254.0539 11.348797 +415.1029 41.709622 +416.1071 6.15378 +461.1084 16.219931 +462.1109 2.388316 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +151.0366 17.791005 +151.8514 3.505291 +179.028 15.277778 +300.109 2.314815 +301.0501 100 +301.9594 15.641534 +302.8104 5.224868 +303.689 2.380952 + +# SampleName = Rosmarinic acid +# InChI = InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +# InChIKey = DOUMFZQKYFQNTF-MRXNPFEDSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000000000000110000000001011100011000100110011110001010110101001111000000000000000000000000000 +89.0387 12.812084 +89.0881 3.718347 +93.0334 4.093736 +107.049 3.998223 +111.0441 2.57219 +117.0336 13.2008 +117.0903 2.80542 +135.0445 17.39227 +135.105 4.233674 +139.0395 6.819191 +145.029 16.221679 +145.0912 3.967126 +163.0395 100 +163.1067 23.745002 +164.0432 3.280764 +181.0491 3.65171 + +# SampleName = CIS-ORTHO-METHOXYCINNAMIC ACID +# InChI = InChI=1/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+/f/h11H +# InChIKey = FEGVSPGUHMGGBO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.0389 15.210933 +77.0852 3.414141 +79.0545 15.341652 +79.1014 3.915627 +89.0391 4.917409 +90.0468 6.499109 +103.0546 13.654189 +103.108 2.94593 +105.0702 56.316102 +105.1241 12.109329 +115.0552 2.512181 +118.0418 49.73262 +118.099 10.325609 +133.0658 2.381462 +146.0371 23.8265 +146.1005 4.65003 +161.0603 100 +161.1276 20.986334 +161.2567 2.78669 +162.0642 2.652406 + +# SampleName = Cyanidin-3-glucoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-GQUPQBGVSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +108.0214 3.099327 +109.0291 5.454454 +121.0295 3.489003 +125.0241 21.010344 +137.0241 7.827659 +138.0319 13.949985 +148.0164 3.619564 +149.024 21.723411 +161.0242 4.511399 +164.0117 5.79994 +165.0191 8.300693 +166.0269 25.610124 +167.0348 15.526765 +174.0317 4.334639 +175.0398 19.363262 +176.0117 5.818017 +192.0061 5.613136 +193.0139 5.535804 +198.0326 4.233203 +199.0398 20.799438 +201.0197 4.940243 +213.0558 4.070503 +217.0508 16.169529 +241.0508 42.251682 +243.03 8.544742 +285.0404 100 +286.0445 7.412875 +303.0512 6.671688 +329.088 37.330521 +339.0731 9.295973 +355.0672 7.066385 +465.1033 91.17204 +466.1072 9.685648 + +# SampleName = Cyanidin-3, 5-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1 +# InChIKey = RDFLLVCQYHQOBU-ZOTFFYTFSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +109.0292 6.051813 +125.024 6.362694 +137.0247 2.901554 +149.0243 8.891192 +164.0116 2.225389 +165.0193 10.533679 +166.0268 5.673575 +167.0348 12.803109 +175.0399 3.533679 +176.0114 2.055959 +190.9979 4.629534 +192.0061 5.248705 +193.0141 26.709845 +199.0401 4.43886 +217.051 4.296891 +223.0401 2.646632 +241.0507 9.471503 +243.0301 2.589637 +267.03 28.927461 +284.033 5.430052 +285.0406 34.601036 +303.0516 12.186528 +309.0401 2.042487 +329.0884 12.398964 +339.0718 4.066321 +355.0674 18.176166 +447.0936 18.544041 +465.1041 39.497409 +466.108 2.904663 +517.121 2.888083 +627.1561 100 +628.1611 8.803109 + +# SampleName = Cyanidin-3-O-galactoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-WVXKDWSHSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +59.0454 3.562934 +71.0523 6.741824 +89.0408 6.890486 +101.0661 10.069376 +109.045 8.334985 +113.0318 4.323588 +121.0761 4.534192 +123.1006 4.174926 +124.125 3.186323 +125.0621 51.015857 +125.9522 7.200198 +137.0406 7.262141 +138.0471 21.704658 +138.9896 4.841427 +148.0559 6.392468 +149.0562 76.610505 +149.9342 13.570367 +150.8915 5.237859 +155.0556 3.181368 +161.0734 6.590684 +162.8729 3.436571 +164.0606 14.308722 +165.0365 24.534192 +166.0561 100 +167.017 40.237859 +167.91 9.080773 +168.9288 5.094153 +169.8801 3.538157 +171.062 5.475719 +173.1323 3.51338 +174.1005 5.676412 +175.0699 37.537166 +176.0199 23.389495 +177.0154 9.754708 +177.9738 3.51338 +179.0042 5.126363 +185.0433 4.04113 +191.0257 5.267592 +192.0335 25.445986 +192.9844 10.406343 +195.0049 3.315164 +197.0708 8.379584 +198.0037 10.822597 +199.0694 54.905847 +200.0024 10.706145 +201.0292 13.629832 +201.9611 3.939544 +209.0795 3.939544 +213.0605 11.741824 +213.9934 4.140238 +215.0639 8.845391 +216.0588 6.159564 +217.0717 52.725471 +217.9891 11.791378 +219.1014 6.033201 +223.072 4.754708 +226.0851 4.987611 +238.9987 3.436571 +240.011 5.758176 +241.0745 81.169475 +241.9994 25.049554 +243.0399 30.921705 +243.952 8.183845 +257.0619 8.258176 +285.0568 47.59663 +285.9933 10.545094 +329.1029 16.280971 +330.0237 3.966799 + +# SampleName = Malvidin-3-galactoside +# InChI = InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1 +# InChIKey = PXUQTDZNOHRWLI-XSEKTIEYSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +242.0593 6.685349 +269.0471 2.412669 +270.0543 4.910063 +286.0489 2.111575 +287.0566 10.329771 +299.0564 4.346976 +315.0514 18.26121 +316.058 3.464546 +331.0823 100 +331.1789 10.801616 +332.0872 4.599844 +493.1346 27.802398 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +69.0949 2.208456 +109.195 2.419302 +121.2148 2.349745 +127.2503 2.392131 +137.2364 6.477557 +153.2567 10.148897 +155.2907 3.171394 +165.2759 3.862624 +173.3299 1.822628 +183.3305 1.807412 +201.3696 3.688729 +229.4075 9.02728 +257.4466 4.923378 +285.4851 2.534507 +303.5233 100 +303.6121 6.217802 +304.5293 4.854907 + +# SampleName = Rosmarinic acid +# InChI = InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +# InChIKey = DOUMFZQKYFQNTF-MRXNPFEDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000000000000110000000001011100011000100110011110001010110101001111000000000000000000000000000 +72.993 3.150238 +133.0284 2.712292 +135.0443 5.803147 +161.0239 80.151425 +162.0265 2.286223 +179.0345 13.19329 +197.0448 28.444181 +359.0765 100 +360.0802 4.317102 +719.1612 23.515439 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +121.0431 3.030997 +151.0356 20.919224 +151.9167 4.017407 +163.0358 4.568636 +179.0195 11.977401 +179.8787 2.026264 +211.0659 2.696595 +227.0651 3.156207 +229.0323 2.63399 +243.0585 7.883646 +243.9649 2.77905 +245.0346 3.573065 +247.3433 2.13315 +254.0251 4.325851 +255.0475 32.82944 +255.986 8.346312 +256.8956 2.93938 +271.0419 55.71843 +271.9753 14.930524 +272.956 7.306459 +273.8986 2.553062 +283.0338 4.903039 +297.3925 2.859979 +299.0858 4.261719 +300.0406 100 +301.0238 59.092991 +301.961 14.585433 +302.8232 4.733547 +303.6892 2.458391 + +# SampleName = a-Aminoisobutyrate +# InChI = InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +# InChIKey = FUOOLUPWFVMBKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +58.0656 100 +59.0503 10.101237 +87.0447 6.057368 +99.5117 2.412261 +104.0711 71.091114 + +# SampleName = a-Methylserine +# InChI = InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) +# InChIKey = CDUUKBXTEOFITR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208520000081762 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.06604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000011001000010000001100000010100101111111110010000000000000000000000000000 +56.0493 4.222576 +57.0358 1.019833 +74.0606 100 +84.0443 8.184378 +102.0556 17.886876 +120.066 24.387855 + +# SampleName = b-Guanidinopropionate +# InChI = InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h8H,5-6H2 +# InChIKey = KMXXSJLYVJEBHI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5174720000127309 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.07727 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001000001100000100100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +72.0566 70.110193 +90.0564 43.953168 +114.0682 28.608815 +115.0523 19.669421 +115.9674 12.438017 +132.0773 100 + +# SampleName = 3' 4' 5 7-tetrahydroxyflavanone +# InChI = InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 +# InChIKey = SBHXYTNGIZCORC-ZDUSSCGKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.525895999999193 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.07119 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +68.9989 5.05796 +89.0402 18.531685 +117.0356 14.497682 +123.046 5.190881 +135.0459 14.026275 +145.0307 14.775889 +153.02 100 +163.0411 53.608964 +179.0362 6.090417 +289.0712 76.136012 + +# SampleName = 3'-METHOXY-4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 +# InChIKey = IZQSVPBOUDKVDZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5212760000290473 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0661 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +153.0205 23.990476 +209.0339 10.6 +229.0487 9.666667 +245.043 9.470476 +285.0371 11.647619 +302.0425 21.238095 +317.0661 100 + +# SampleName = 3 5 7-trihydroxy-4'-methoxyflavone +# InChI = InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 +# InChIKey = SQFSKOYWJBQGKQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5258960000560364 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.07119 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +153.0201 11.78511 +201.0568 5.435702 +229.0518 15.905245 +230.0592 11.869712 +258.0548 11.379019 +286.0504 7.50423 +301.0712 100 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5259600000044884 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.05554 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +153.0199 19.302949 +287.0555 100 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5259600000044884 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.05554 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +67.0193 12.736027 +68.9974 13.207034 +89.0394 14.098807 +117.0346 17.220013 +135.0449 37.094411 +137.024 13.010257 +153.0186 100 +161.0244 15.407159 +241.0493 13.623613 +287.0555 47.016956 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5259600000613318 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.05554 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +69.0622 19.849967 +91.0421 19.103066 +99.4978 40.443575 +100.4944 15.923027 +105.0564 48.7606 +111.1031 36.073059 +119.0337 29.859752 +147.0268 42.302674 +167.0118 100 +287.0555 81.441618 + +# SampleName = pelargonidin-3,5-di-O-glucoside +# InChI = InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O15/h30-31H/q+1 +# InChIKey = SLCKJKWFULXZBD-ZOTFFYTFSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16626 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +271.0614 100 +433.1137 15.030505 +595.1663 19.430579 + +# SampleName = apigenin-7-O-glucoside +# InChI = InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KMOUJOKENFFTPU-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5171600000153376 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.11344 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +153.0203 10.403819 +271.0613 100 +433.1134 8.398916 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5213400000343427 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.05045 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +137.0241 9.642857 +153.0195 14.111969 +229.0485 11.940154 +303.0504 100 + +# SampleName = cyanidin-3-O-rutinoside +# InChI = InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1 +# InChIKey = USNPULRDBDVJAO-FXCAAIILSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +287.0562 100 +595.1663 25.058198 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5225399999631009 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10836 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +68.9993 0.738432 +69.0352 1.78305 +81.0349 1.228045 +85.0299 7.672332 +91.0404 0.604344 +93.0336 0.50661 +97.0299 2.589707 +105.0351 0.512984 +107.0514 0.562323 +109.0302 1.326487 +111.0088 0.912181 +121.0301 3.675637 +127.0413 1.722616 +133.0301 0.66407 +137.0252 1.133617 +145.0531 1.882672 +147.0461 0.834042 +153.0202 6.100094 +157.0675 0.975685 +165.0204 3.269594 +171.047 0.515817 +185.0624 0.673513 +213.0575 2.062087 +231.0686 0.927526 +241.0523 1.082861 +258.055 1.439802 +259.0617 0.5805 +286.985 0.715534 +287.0565 100 +288.062 1.982059 +449.1084 1.463409 + +# SampleName = Isorhamnetin-3-O-glucoside +# InChI = InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 +# InChIKey = CQLRUIIRRZYHHS-LFXZADKFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5178560000445032 +# MSLevel = MS2 +# IonizedPrecursorMass = 479.11892 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +85.0297 7.652365 +97.0295 2.51097 +153.0202 7.869332 +229.0512 3.885909 +257.0462 2.615797 +273.0404 2.01097 +274.0499 3.966358 +285.0418 4.590444 +302.0441 13.013164 +317.066 100 +479.1189 2.199902 + +# SampleName = kaempferol-3-O-robinoside-7-O-rhamnoside +# InChI = InChI=1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 +# InChIKey = PEFASEPMJYRQBW-HKWQTAEVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5149399999027082 +# MSLevel = MS2 +# IonizedPrecursorMass = 741.22417 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +85.0295 8.489317 +287.0553 100 +433.1117 41.378273 +595.1668 12.789648 +741.2242 11.498646 + +# SampleName = Kaempferol-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = RTATXGUCZHCSNG-QHWHWDPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5137399998602632 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16626 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +71.0506 4.760019 +85.0293 9.263747 +129.0554 3.198975 +153.0191 1.287279 +165.0204 1.115098 +287.0551 100 +288.0587 1.297297 +449.1075 8.473905 +595.1663 3.956198 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.51373999997395 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +287.0551 100 +595.1663 7.191011 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5170960000100422 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.12909 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +91.0547 3.56469 +119.0502 9.312668 +123.045 2.382749 +147.0451 28.014376 +153.0193 65.363881 +273.0759 100 +435.1291 2.18823 + +# SampleName = pelargonidin-3-O-glucoside +# InChI = InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1 +# InChIKey = ABVCUBUIXWJYSE-GQUPQBGVSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.11347 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +121.0305 8.00209 +197.0629 2.53889 +271.0618 100 +433.1134 11.748317 + +# SampleName = Luteolin-7-O-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = PEFNSGRTCBGNAN-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5225400000199443 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10836 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +135.0454 3.246053 +153.0203 9.532152 +287.0561 100 +449.1084 8.627262 + +# SampleName = Daidzein-8-C-glucoside +# InChI = InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 +# InChIKey = HKEAFJYKMMKDOR-VPRICQMDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5217800000423267 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.11853 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +239.0742 43.869817 +267.0695 81.631743 +268.0779 43.107445 +297.0803 100 +307.1005 22.920196 +321.081 27.173428 +351.0912 23.932234 +381.1027 27.610343 +399.1123 30.133749 +417.1185 97.458761 + +# SampleName = Quercetin-3-O-arabinoglucoside +# InChI = InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 +# InChIKey = YNMFDPCLPIMRFD-KSPKLRDJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5191839999270087 +# MSLevel = MS2 +# IonizedPrecursorMass = 597.14553 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011110011000011110011110001011110101001111000000000000000000000000000 +73.0297 4.744615 +85.0295 3.895385 +97.0299 2.711692 +115.0386 2.177231 +303.0502 100 +465.1034 3.64 +597.1455 4.96 + +# SampleName = Baclofen +# InChI = InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) +# InChIKey = KPYSYYIEGFHWSV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5676960000187137 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.0635 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101001001100000000100110010000100000000011001000011010001100001000101101111111011111000000000000000000000000000 +151.027 54.495413 +179.022 9.785933 +196.0484 11.567278 +197.0356 17.117737 +213.9756 8.700306 +214.0545 100 + +# SampleName = Isorhamnetin-3-O-rutinoside +# InChI = InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-GEBJFKNCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5190559999164179 +# MSLevel = MS2 +# IonizedPrecursorMass = 625.17683 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +71.0505 4.077958 +85.0294 8.646 +129.056 3.040802 +285.0403 2.530203 +302.0421 7.624801 +317.0651 100 +479.1178 8.801003 +625.1768 4.244358 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5179200000497985 +# MSLevel = MS2 +# IonizedPrecursorMass = 465.10327 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +69.0349 1.557506 +81.0344 1.200462 +85.029 6.91455 +97.0299 2.451732 +109.0299 1.603695 +111.0091 1.056351 +127.0411 1.998152 +137.0242 3.550115 +145.0529 1.75612 +153.019 4.859122 +165.0192 2.878984 +201.0566 2.042032 +229.0503 4.82679 +257.0444 3.12194 +285.0385 1.255889 +303.0491 100 +304.0519 1.569515 +465.1033 1.413857 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5179199999929551 +# MSLevel = MS2 +# IonizedPrecursorMass = 465.10327 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +61.0298 1.558499 +73.0299 1.22649 +85.0297 4.657837 +91.0399 3.145695 +97.0295 2.407947 +121.0306 1.086534 +127.0422 1.144371 +137.0249 3.889625 +153.02 5.081678 +165.0196 2.693157 +201.0563 2.013687 +229.0497 4.724062 +257.0452 3.320088 +285.0424 1.385872 +303.0502 100 +304.0563 1.49713 +465.1033 2.01457 + +# SampleName = 4'-hydroxyisoflavone-7-O-glucoside +# InChI = InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KYQZWONCHDNPDP-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5217799999854833 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.11853 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +137.0247 7.997374 +181.067 5.840446 +199.0772 11.009521 +255.0656 100 +417.1185 6.066973 + +# SampleName = Capsaicin +# InChI = InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- +# InChIKey = YKPUWZUDDOIDPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5102759999999762 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.20688 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010101000000000001111000001100010001011110001110000001111011000001101011011011011011111111111000000000000000000000000000 +94.0414 9.436685 +122.0368 13.351955 +137.0599 100 +170.1562 2.01676 +182.1551 3.378957 +306.2069 5.172253 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5158320000191452 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.08683 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +123.0446 72.79558 +139.0397 100 +147.0453 22.596685 +165.0555 14.342541 +291.0868 14.121547 + +# SampleName = Quercetin-3-O-beta-glucopyranosyl-6''-acetate +# InChI = InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1 +# InChIKey = IGLUNMMNDNWZOA-LNNZMUSMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5232359999922664 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.11384 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110010001001011100011000111110011110001011110101101111000000000000000000000000000 +81.0348 7.654713 +109.0299 8.175182 +127.0405 6.080609 +187.062 7.200889 +303.0505 100 +507.1138 6.229768 + +# SampleName = Dihydrocapsaicin +# InChI = InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) +# InChIKey = XJQPQKLURWNAAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5102119999946808 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.22253 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010001000000000001111000000100010001011110111110000001111011000001101011011011011011111111111000000000000000000000000000 +94.0418 9.661724 +122.0365 14.040778 +137.0598 100 +184.1702 3.465246 +308.2225 2.722892 + +# SampleName = (+)-3 3' 4' 5 7-Pentahydroxyflavan +# InChI = InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-ZFWWWQNUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5158320000191452 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.08683 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +123.045 79.432624 +139.0397 100 +147.0451 24.211675 +161.0609 9.951991 +165.0558 14.839062 +291.0868 15.526459 + +# SampleName = Procyanidin B1 +# InChI = InChI=1/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 +# InChIKey = XFZJEEAOWLFHDH-UKWJTHFESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.517727999977069 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.15022 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000000000011000000010010011000000110000001000011100011000010110011110001010010101001111000000000000000000000000000 +123.0446 32.94293 +127.0401 100 +139.0399 46.678024 +163.0402 42.632027 +287.0565 33.30494 +409.0927 31.729131 +579.1502 67.46167 + +# SampleName = 4-Hydroxy-3-methoxycinnamaldehyde +# InChI = InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ +# InChIKey = DKZBBWMURDFHNE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5198200000222641 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.07079 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000000001100000000000100011010001010100101101111000000000000000000000000000 +65.0402 9.517813 +77.0402 10.769861 +79.0555 17.84398 +91.0555 76.750614 +105.0714 20.649058 +107.0512 16.789517 +118.0427 21.017609 +119.0506 68.959869 +133.0661 23.873874 +136.0539 18.959869 +146.0382 25.839476 +147.0458 100 +161.0615 61.312449 +179.0708 75.481163 + +# SampleName = Procyanidin B2 +# InChI = InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 +# InChIKey = XFZJEEAOWLFHDH-NFJBMHMQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.517727999977069 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.15022 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000000000011000000010010011000000110000001000011100011000010110011110001010010101001111000000000000000000000000000 +127.0394 100 +139.039 59.074733 +579.1502 64.317912 + +# SampleName = Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-DZGCQCFKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5158320000759886 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.08683 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +123.0449 73.774042 +139.0398 100 +147.0453 21.220227 +161.0606 9.77073 +165.0559 14.647816 +291.0868 15.845115 + +# SampleName = (S)-(+)-2-(anilinomethyl)pyrrolidine +# InChI = InChI=1S/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2 +# InChIKey = MCHWKJRTMPIHRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5154880000191042 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.13914 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100110000001100001000100010000001100000100110000011010101011000101001101101011010011101000000000000000000000000000 +56.0505 10.380282 +67.0545 5.440953 +77.0396 8.543879 +84.0811 100 +117.0572 5.32286 + +# SampleName = 3-CYANOPYRIDINE +# InChI = InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H +# InChIKey = GZPHSAQLYPIAIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5258719999972072 +# MSLevel = MS2 +# IonizedPrecursorMass = 105.04525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000000000000000010000000000000000000000100000000000000010000101000001000001000011101000000000000000000000000000 +78.0339 11.127421 +105.0452 100 + +# SampleName = UROCANIC ACID +# InChI = InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h8-9H +# InChIKey = LOIYMIARKYCTBW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5265679999979511 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.05073 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001110100010000000000001001000000000000000000001111001000010000010100101000101100101101011011000000000000000000000000000 +66.0357 11.069498 +93.0463 69.266409 +95.0623 25.702703 +121.041 100 +139.0507 87.528958 + +# SampleName = Pyridoxal 5-phosphate +# InChI = InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) +# InChIKey = NGVDGCNFYWLIFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5203300000005129 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.03237 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000010001000000000000000000011100010110001000100100110000000100101100110000111110011010101011111101111111000000000000000000000000000 +67.0549 14.733728 +94.0657 31.538462 +122.0602 28.28825 +150.0556 100 +248.0324 36.80896 + +# SampleName = O-Acetyl-L-serine +# InChI = InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 +# InChIKey = VZXPDPZARILFQX-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5262320000269938 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06096 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000011000010000000010000101100010000011001000010000101110000010100101111111110010000000000000000000000000000 +60.0452 26.968504 +70.0297 6.592301 +88.0393 100 +102.0557 6.765092 +106.0499 79.265092 +130.05 10.518373 +131.0346 5.098425 +148.061 14.004812 + +# SampleName = 2'-Deoxyguanosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 +# InChIKey = LTFMZDNNPPEQNG-KVQBGUIXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5195819999244122 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.07088 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000010001000010010001001001011110010100011110011110011011100111100001011110101111111101011110111010101111011111011111000000000000000000000000000 +81.0342 11.838774 +110.0361 6.305796 +135.0319 20.986009 +152.0584 100 +348.0727 1.662558 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208520000223871 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.06604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +67.0546 7.330211 +94.0652 22.540984 +106.0655 6.680328 +122.0609 13.665105 +150.0543 100 +168.066 6.668618 + +# SampleName = N-Acetylputrescine +# InChI = InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) +# InChIKey = KLZGKIDSEJWEDW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5209320000290063 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.11841 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110000000100010001011100011110010001001010000001100100001100101011110110010000000000000000000000000000 +72.0816 65.881604 +114.0915 100 +131.1184 31.451305 + +# SampleName = D-(+)-Fucose +# InChI = InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 +# InChIKey = SHZGCJCMOBCMKK-SVZMEOIVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.520516000023008 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.07627 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010000101100111000000000000000000000000000 +75.0483 77.937899 +133.0549 52.02793 +134.0584 100 +164.0685 88.17412 + +# SampleName = L-beta-Homomethionine +# InChI = InChI=1/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = QWVNCDVONVDGDV-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5243440000128885 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0745 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000001001010101101000100000010000001100110100011001001011000001100000001100101111111110010000000000000000000000000000 +56.0512 9.683894 +61.0124 22.393377 +87.0275 17.124937 +104.0534 100 +147.0491 21.700953 +164.0745 39.764175 + +# SampleName = D-Sorbitol +# InChI = InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+ +# InChIKey = FBPFZTCFMRRESA-FBXFSONDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5158320000191452 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.08683 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001000011000001110000010000011010101000010000000000000000000000000000 +69.0348 100 +83.0515 49.505288 +85.0293 30.098942 +87.0457 18.123507 +97.9702 16.424429 +99.0441 26.54043 +99.5119 28.908222 +111.0456 32.316615 +129.0571 48.413511 +147.067 26.717844 +183.0868 16.366428 + +# SampleName = L-beta-Homoleucine +# InChI = InChI=1/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1/f/h9H +# InChIKey = MLYMSIKVLAPCAK-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5152800000018942 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.11807 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000010000000001000000100000100000010001001100100000011001000011000000100000000110100111111110010000000000000000000000000000 +55.0559 2.240573 +69.0711 10.327553 +83.0869 11.307459 +86.0961 100 +146.1181 24.252684 + +# SampleName = L-beta-Homolysine +# InChI = InChI=1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1/f/h10H +# InChIKey = PJDINCOFOROBQW-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5162480000251435 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.12897 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001100000100100010000001100000100011001011011000001100100001100101111111010010000000000000000000000000000 +84.0814 100 +144.1032 37.739328 +161.129 10.468019 + +# SampleName = D-beta-Homophenylalanine +# InChI = InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1 +# InChIKey = OFVBLKINTLPEGH-SECBINFHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5153440000071896 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.10242 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000100000100000010000001100000000011001000011000000100001000101100111111011111000000000000000000000000000 +91.0559 13.337549 +103.0561 22.134387 +115.0565 17.296443 +117.0711 57.70751 +120.0805 100 +145.0676 12.235573 +163.0783 9.386561 +180.1024 16.537549 + +# SampleName = L-beta-Homotryptophan +# InChI = InChI=1S/C12H14N2O2/c13-9(7-12(15)16)6-10-5-8-3-1-2-4-11(8)14-10/h1-5,9,14H,6-7,13H2,(H,15,16)/t9-/m0/s1 +# InChIKey = OLOLDOZZXCENAN-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5163120000020172 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.11332 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000010011000000100001100010011000001100000000111011000011000010100101000101100111111011111000000000000000000000000000 +88.0396 16.011861 +117.0581 19.36002 +128.0623 21.670373 +129.0709 65.851248 +132.0817 40.956264 +143.0741 11.452928 +156.0813 100 +184.0765 47.627872 +202.0863 89.930813 +219.1133 11.267606 + +# SampleName = L-beta-Homoproline +# InChI = InChI=1/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = ADSALMJPJUKESW-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515408000012485 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.08677 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000001000000110000001100001100100010000001100000100111001011011000011100000001101101111111010011000000000000000000000000000 +70.0658 100 +71.0487 1.316178 +130.0868 1.212161 + +# SampleName = D-beta-Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = BUZICZZQJDLXJN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208520000081762 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.06604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000000011001000011000001100000010100101111111010010000000000000000000000000000 +60.0456 100 +84.0444 31.950509 +102.0553 83.842795 +120.066 59.810771 + +# SampleName = L-beta-Homotyrosine +# InChI = InChI=1S/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14)/t8-/m1/s1 +# InChIKey = VUNPIAMEJXBAFP-MRVPVSSYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.520724000040218 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.09734 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000100000100000010000001110000000011001100011000000100011010101110111111011111000000000000000000000000000 +91.0552 32.530373 +105.071 37.968161 +119.0508 14.687893 +133.0658 100 +136.077 57.310432 +161.0612 15.664013 +179.0707 45.370758 +196.0973 18.085463 + +# SampleName = L-beta-Homothreonine +# InChI = InChI=1/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1/f/h8H +# InChIKey = NIVRJEWVLMOZNV-QWWZWVQMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5207880000455134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.08169 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100010000011001000011000000100000010100110111111110010000000000000000000000000000 +70.0663 12.783603 +74.0607 100 +98.0604 25.919924 +116.0716 34.2898 +134.0817 29.170639 + +# SampleName = L-beta-Homovaline +# InChI = InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H +# InChIKey = GLUJNGJDHCTUJY-RXMQYKEDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5153440000071896 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10242 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000010000000001000000000000100000010000001100010000011001000011000000100000000110100111111110010000000000000000000000000000 +69.0711 33.360798 +72.0813 100 +73.0664 13.078925 +99.5111 10.338248 +115.9659 18.230703 +132.1024 26.600173 + +# SampleName = Pyridoxal 5-phosphate +# InChI = InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) +# InChIKey = NGVDGCNFYWLIFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5203300000005129 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.03237 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000010001000000000000000000011100010110001000100100110000000100101100110000111110011010101011111101111111000000000000000000000000000 +67.0547 14.296593 +94.0658 36.124248 +122.0605 28.036072 +150.0559 100 +248.0324 36.244489 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5213560000072448 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.11847 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +70.0298 13.965907 +85.0652 13.534607 +90.0556 100 +98.024 26.165537 +116.0353 15.383036 +124.0766 25.231054 +184.0981 28.578764 +202.1085 43.017047 +220.1185 64.962005 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208520000081762 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.06604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +74.0604 100 +120.066 26.771851 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5161680000185243 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0766 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +98.0609 100 +116.0722 29.05114 +144.0674 28.952557 +162.0766 18.133087 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5209800000329778 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.03474 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +66.0357 2.236522 +78.0348 9.765217 +94.0297 7.733043 +95.014 2.286957 +98.9648 3.082609 +112.0404 1.289565 +122.0249 35.052174 +140.0347 100 + +# SampleName = O-Succinyl-L-Homoserine +# InChI = InChI=1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1/f/h10,13H +# InChIKey = GNISQJGXJIDKDJ-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5168640000192681 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.08208 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000101100000100011001011011000101110000011100101111111010010000000000000000000000000000 +73.0298 11.275168 +74.0249 17.552917 +74.0612 54.207537 +84.0457 12.359319 +101.0247 28.791946 +102.0557 100 +120.0668 29.912235 +220.0821 28.244708 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5183120000253894 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11947 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +70.0664 100 +116.0718 34.553232 +130.0991 17.005703 +158.0941 13.022814 +175.1195 60.228137 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5216920000066239 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.10824 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +70.0659 100 +71.0503 12.406609 +74.0247 9.310345 +112.0763 14.202586 +115.0866 97.916667 +116.0714 38.771552 +157.0977 19.008621 +158.0823 31.896552 +175.1082 18.318966 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5206440000335988 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.04497 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +133.0145 100 +149.045 61.872549 + +# SampleName = Agmatine +# InChI = InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) +# InChIKey = QYPPJABKJHAVHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5175520000193501 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.12964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110010000001010000001000100001100101011010010000000000000000000000000000000 +60.057 12.351916 +72.0814 100 +99.5115 16.777003 +114.1031 35.365854 +115.9658 20.348432 +131.1296 38.545296 + +# SampleName = N1-Acetylspermine +# InChI = InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) +# InChIKey = GUNURVWAJRRUAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5124840000405584 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.2341 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001010101010001110000000100010001011100011110010001011010000001100100001100101011110110010000000000000000000000000000 +84.0812 51.453488 +100.076 100 +112.1128 90.074751 +129.1395 65.656146 +171.1502 58.181063 +245.2341 56.810631 + +# SampleName = 5'-Deoxy-5'-Methylthioadenosine +# InChI = InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +# InChIKey = WUUGFSXJNOTRMR-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5236599999989267 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.09736 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111111011110010001000010100101001110011100011101011100111010101111011111111111000000000000000000000000000 +119.0373 9.262373 +136.0624 100 +298.0974 10.341494 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5183680000300228 +# MSLevel = MS2 +# IonizedPrecursorMass = 380.11273 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +76.0228 83.673957 +84.0451 59.316362 +116.0179 20.760129 +130.036 32.317438 +148.0441 58.443887 +162.0244 20.329867 +233.0606 100 +251.0718 21.011115 +380.1127 48.141508 + +# SampleName = Formononetin +# InChI = InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 +# InChIKey = HKQYGTCOTHHOMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5251360000215755 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.08136 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +118.0438 10.297927 +197.0627 25.420984 +213.0945 11.062176 +225.0582 10.680052 +226.0652 11.522021 +237.058 14.727979 +253.0533 16.19171 +254.0608 11.450777 +269.0814 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5146480000064457 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.09694 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +69.071 7.917962 +86.066 1.021589 +86.0969 100 + +# SampleName = Quisqualate +# InChI = InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H +# InChIKey = ASNFTDCKZKHJSW-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5236760000002505 +# MSLevel = MS2 +# IonizedPrecursorMass = 190.04637 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000011000000000000100000000000000001001000000000000011001010100011000011100111100101010100011100001001111101100011000111110110010101101111111010011000000000000000000000000000 +57.0458 43.785669 +133.0176 36.239696 +144.0412 100 +149.0433 40.361446 +151.0212 16.274572 +190.0464 81.48383 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5199160000017855 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.02246 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +84.9396 9.719971 +108.0122 41.186441 +126.0225 100 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515260000042872 +# MSLevel = MS2 +# IonizedPrecursorMass = 385.12938 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +88.0226 51.168736 +134.0285 66.252739 +136.0631 100 +250.0764 12.330168 +385.1294 20.09496 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5557759999987866 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0439 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0397 22.168317 +92.0501 28.811881 +104.0502 15.049505 +131.0603 100 +143.0612 11.544554 +175.0327 75.693069 +202.0439 16.465347 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.07861 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +81.0459 15.647014 +122.0721 100 +126.0392 20.712098 +224.0169 11.948698 +345.0786 15.195253 + +# SampleName = Thymidine-3',5'-cyclic monophosphate +# InChI = InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8+/m0/s1 +# InChIKey = QSJFDOVQWZVUQG-XLPZGREQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.52661399996623 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.05384 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001010000001000010000001001001111010010100011110001111011001100111100001011110101111111100111110110110101011111111110111000000000000000000000000000 +81.0338 100 +127.0508 33.072122 +305.0538 29.524965 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5265679999979511 +# MSLevel = MS2 +# IonizedPrecursorMass = 127.05073 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +84.0447 10.956092 +109.0401 10.809732 +110.0248 35.810682 +127.0507 100 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5265679999979511 +# MSLevel = MS2 +# IonizedPrecursorMass = 127.05073 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +54.0353 14.583333 +56.0504 14.321705 +82.0307 61.986434 +84.0466 68.817829 +109.0403 44.224806 +110.026 100 +127.0507 53.624031 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5200280000110524 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09186 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +77.0385 25.466284 +91.0542 16.704926 +93.0698 16.293639 +103.0541 19.909134 +121.0633 100 +138.0919 1.599713 + +# SampleName = Uridine 5'-diphospho-N-acetylgalactosamine +# InChI = InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 +# InChIKey = LFTYTUAZOPRMMI-NESSUJCYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5243360000122266 +# MSLevel = MS2 +# IonizedPrecursorMass = 608.08937 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001111010110100011110011111001000100110100001011111101100111100111110110110101011111111110111000000000000000000000000000 +96.0432 12.586964 +98.0603 11.484534 +105.0705 18.644975 +121.066 13.122124 +126.0564 15.369796 +138.0568 25.559242 +144.0667 33.54383 +168.067 11.730707 +175.0224 8.156909 +186.0761 41.560527 +204.0888 100 +235.0529 8.689928 +295.0777 9.876913 +355.1045 6.930322 +415.1355 8.619287 +608.0894 5.115059 +727.24 5.079739 + +# SampleName = trans-4-Hydroxy-L-proline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 +# InChIKey = PMMYEEVYMWASQN-DMTCNVIQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208520000223871 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.06604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +68.0504 35.632273 +86.0604 100 +132.066 54.290147 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5152279999833809 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.16206 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +119.0397 12.793801 +136.0654 100 +148.0669 25.822102 +185.0885 9.855795 +202.1146 25.485175 +220.1222 77.03504 +352.162 40.525606 + +# SampleName = Xanthosine-5'-monophosphate +# InChI = InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1/f/h12-13,19-20H +# InChIKey = DCTLYFZHFGENCW-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5193740000208891 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.04981 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000110000100001000011001000010010001001001010110010100011110011110011001100110100001001110101100111101111110111010101111111111011111000000000000000000000000000 +69.0351 1.959858 +97.0289 100 +99.5098 1.009558 +110.0353 5.854724 +136.0141 8.489896 +153.0414 34.107045 +213.0172 4.12343 +365.0498 2.416439 + +# SampleName = pelargonidin-3-O-glucoside +# InChI = InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1 +# InChIKey = ABVCUBUIXWJYSE-GQUPQBGVSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +93.0854 4.228188 +147.0255 35.272185 +148.0105 11.628635 +148.9886 5.889635 +173.07 3.776286 +180.0581 3.473527 +195.0812 3.473527 +196.0155 6.493661 +197.1303 6.493661 +199.0545 9.363162 +201.0804 3.322893 +211.0657 4.380313 +212.0015 3.473527 +213.0769 6.425056 +223.0463 7.551081 +224.0804 15.913497 +225.0457 8.243102 +226.0758 4.98434 +226.9655 3.776286 +239.0534 10.274422 +240.0555 13.962714 +241.0496 23.266219 +241.8633 5.134974 +266.088 3.17226 +267.0363 11.931394 +268.0484 100 +269.0506 64.832215 +269.9276 16.16704 +270.7969 4.681581 +412.8314 4.681581 + +# SampleName = pelargonidin-3-O-glucoside +# InChI = InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1 +# InChIKey = ABVCUBUIXWJYSE-GQUPQBGVSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +119.013 2.584417 +120.0207 2.506943 +147.0086 17.629002 +148.0155 7.178775 +167.0499 3.230522 +171.0447 2.989329 +180.0579 2.128344 +183.0443 2.483555 +195.0442 6.357258 +196.0517 4.157287 +199.04 3.840082 +211.0396 5.953808 +213.0547 4.177752 +223.0391 4.359012 +224.0469 7.006286 +225.0545 2.718901 +239.0341 8.947522 +240.0414 5.953808 +241.0489 7.110072 +267.0282 3.375238 +268.0369 60.444379 +269.0446 100 +270.0485 7.912586 +431.0978 52.199971 +432.1011 5.956731 + +# SampleName = pelargonidin-3-O-glucoside +# InChI = InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1 +# InChIKey = ABVCUBUIXWJYSE-GQUPQBGVSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +92.0462 4.141204 +93.052 15.810185 +97.0543 3.281636 +107.0407 3.281636 +117.1146 4.375772 +120.0568 13.487654 +121.0482 12.839506 +123.0038 5.000772 +125.049 4.29784 +137.0604 25.817901 +138.005 6.094907 +139.067 4.453704 +147.0517 5.391204 +148.071 6.250772 +149.0601 100 +149.9156 14.066358 +150.9223 4.92284 +159.0937 5.469907 +160.0359 4.219136 +163.0071 5.313272 +164.0285 24.591049 +165.0435 78.009259 +165.9564 20.54784 +167.0256 16.033951 +168.0028 5.078704 +168.984 3.203704 +171.1103 3.047068 +173.0949 5.391204 +177.0089 3.203704 +183.0053 4.219136 +192.039 42.175926 +193.0152 41.574074 +193.911 7.970679 +194.8885 3.125772 +197.0046 4.29784 +199.0589 5.313272 +201.0768 14.614198 +201.9413 4.063272 +202.9503 3.203704 +219.1162 5.391204 +224.108 3.203704 +225.1132 11.358025 +226.9492 3.594136 +241.0336 4.531636 +243.0986 4.141204 +268.0354 3.828704 +269.067 64.74537 +269.9722 13.75 +270.8754 3.203704 +287.0907 3.672068 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5163760000073125 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.09767 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +188.0725 24.16246 +205.0977 100 + +# SampleName = Phytol +# InChI = InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 +# InChIKey = BOTWFXYSPFMFNR-RTBURBONSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5080999999904634 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.3157 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000100000000100000001000000001100100110100000001011000000001101000001010001010100100010000000000000000000000000000 +73.0474 24.930079 +178.9634 3.534198 +179.0002 4.153318 +191.0007 14.670735 +192.9803 10.662344 +205.0171 8.394355 +207.0312 11.573862 +248.988 35.075006 +265.0194 30.523773 +276.9309 4.982202 +281.0495 100 +297.0785 3.938469 +299.0614 3.124841 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5213560000072448 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.11847 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +90.0573 30.696101 +103.0782 11.252014 +220.1185 100 + +# SampleName = (E)-2-HEXENAL +# InChI = InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+ +# InChIKey = MBDOYVRWFFCFHM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.519060000002014 +# MSLevel = MS2 +# IonizedPrecursorMass = 99.08096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000101100100000000000000000000000000001000000110000100010000000000000000000000000000 +81.0533 41.219158 +99.081 100 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5216920000066239 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.10824 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +70.0659 100 +71.0503 12.406609 +74.0247 9.310345 +112.0763 14.202586 +115.0866 97.916667 +116.0714 38.771552 +157.0977 19.008621 +158.0823 31.896552 +175.1082 18.318966 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5239300000425828 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.07055 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +97.0287 39.421338 +110.0355 100 +127.0618 33.242917 +206.0571 12.42616 +339.0706 14.567511 + +# SampleName = D-Ala-D-ala +# InChI = InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1/f/h8,10H +# InChIKey = DEFJQIDDEAULHB-QWWZWVQMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.521756000040341 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.09259 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000100001000000010010000000000000010100001000011001000010000100100100010110100101111110010000000000000000000000000000 +90.0556 87.871982 +115.0862 18.450309 +161.0926 100 + +# SampleName = Glycerophosphorylcholine +# InChI = InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1 +# InChIKey = SUHOQUVVVLNYQR-MRVPVSSYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.11062 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100001000000000000001001010000000100110011101010000101010100101100110100010101010111000001111000011110011011111110010000000000000000000000000000 +86.0971 26.941381 +98.9853 13.569356 +104.1076 100 +125.0012 36.372606 +184.0748 9.152641 +258.1106 29.280325 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515408000012485 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08677 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +120.0825 18.189569 +166.0868 100 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515408000012485 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08677 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +120.082 60.375546 +166.0868 100 + +# SampleName = Cytidine-5'-monophosphate +# InChI = InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = IERHLVCPSMICTF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5229619999909119 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.05965 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100011110110010101111011111010111000000000000000000000000000 +95.0246 5.968343 +97.0284 5.839851 +112.0506 100 +324.0597 2.366853 + +# SampleName = Guanosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 +# InChIKey = RQFCJASXJCIDSX-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5249620000427058 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0658 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000011001000010010001001001011110010100011110011110011001100110100001011110101100111101011110111010101111011111011111000000000000000000000000000 +97.0292 5.950748 +110.0355 6.779925 +135.0308 21.764339 +152.0571 100 +364.0658 4.523067 + +# SampleName = 3,4-DIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ +# InChIKey = HJBWJAPEBGSQPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5251359999931537 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.08136 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100000000000110011010011010100101101111000000000000000000000000000 +99.5331 49.690094 +135.0377 22.390703 +191.0576 50.71389 +193.0292 100 +209.0814 68.788046 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5213560000072448 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.11847 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +90.0565 6.272921 +220.1185 100 + +# SampleName = trans-Cinnamate +# InChI = InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H +# InChIKey = WBYWAXJHAXSJNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5245039999977053 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.06023 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +131.0512 10.077634 +149.0074 10.338879 +149.0555 100 + +# SampleName = 1-Methylhistamine +# InChI = InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3 +# InChIKey = FHQDWPCFSJMNCT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5166480000013962 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.10309 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010110111100000001001000100010001001100000101110000000000000011000101001101101011010111001000000000000000000000000000 +109.0761 4.924583 +126.1031 100 + +# SampleName = 3,5-DIMETHOXYCINNAMIC ACID +# InChI = InChI=1/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b4-3+/f/h12H +# InChIKey = VLSRUFWCGBMYDJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5251359999931537 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.08136 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000010001000001000000000000110000000001001100000000000110011010011010100101101111000000000000000000000000000 +90.5288 20.99359 +99.5369 100 +100.5356 51.282051 +111.0466 81.695157 +112.0438 28.507835 +117.0258 16.289174 +135.0419 12.628205 +135.9047 16.118234 +138.0024 13.696581 +191.0589 38.461538 +193.0328 68.162393 +209.0814 37.7849 + +# SampleName = DL-beta-Aminobutyric acid +# InChI = InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) +# InChIKey = OQEBBZSWEGYTPG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000010000001100100000011001000011000000100000000100100111111110010000000000000000000000000000 +99.5126 8.314335 +104.0711 100 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208519999939654 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.06604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +56.0505 21.632081 +74.0604 95.120583 +84.0442 50.061694 +102.0545 100 +120.066 31.604038 + +# SampleName = D-(-)-Erythrose +# InChI = InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3-,4?/m1/s1 +# InChIKey = FMAORJIQYMIRHF-HERZVMAMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5252640000037445 +# MSLevel = MS2 +# IonizedPrecursorMass = 121.05006 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000010000011100001000000010000100100000000001001100011000011110010010001011010101000011000000000000000000000000000 +77.0291 54.604275 +91.0425 49.4974 +93.0578 100 +121.0501 31.473137 + +# SampleName = DL-2-Aminobutyric acid +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +# InChIKey = QWCKQJZIFLGMSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +58.0664 100 +99.511 9.883382 +104.0711 28.357629 + +# SampleName = Mannose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6u/m1/s1/f/h11-12H +# InChIKey = NBSCHQHZLSJFNQ-QTVWNMPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5253740000057405 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.03752 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +69.0333 24.631301 +80.971 5.485362 +81.0333 16.709223 +85.0281 21.212855 +97.0267 9.220779 +98.9836 100 +99.0443 7.651332 +99.5096 12.482941 +100.512 5.901387 +109.028 84.723751 +127.0368 42.218798 +145.0504 7.435615 +207.0027 5.661457 +207.0267 5.83315 +225.009 17.930883 +243.0218 51.771957 +261.0375 5.676866 + +# SampleName = TRIETHANOLAMINE +# InChI = InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 +# InChIKey = GSEJCLTVZPLZKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5206600000065009 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.11299 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100110000100010000100010000101100000100010001011011000001100000011100001011111010010000000000000000000000000000 +70.0672 45.133333 +88.0778 41.428571 +114.0944 15.957143 +132.1046 60.857143 +150.113 100 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5253100000572886 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.05317 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +69.0327 33.37156 +93.0686 17.419725 +105.0691 15.802752 +121.0638 31.381881 +147.0632 19.002294 +154.9072 42.517202 +166.9069 15.37844 +182.9024 13.15367 +196.9174 32.436927 +208.9148 16.972477 +238.9268 12.677752 +263.0532 100 + +# SampleName = 3-Hydroxypyridine +# InChI = InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H +# InChIKey = GRFNBEZIAWKNCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5202199999985169 +# MSLevel = MS2 +# IonizedPrecursorMass = 96.04491 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000010000000100001100000000010100011000001010001100011111000000000000000000000000000 +68.0512 5.490014 +78.0357 3.259173 +96.0104 0.827218 +96.0449 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5145200000100658 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.12824 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0717 6.740863 +85.1023 33.773015 +102.1282 100 + +# SampleName = 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine +# InChI = InChI=1/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1 +# InChIKey = BWKILASWCLJPBO-LJQANCHMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005314000077305536 +# MSLevel = MS2 +# IonizedPrecursorMass = 440.27716 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101010101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +86.0998 51.916847 +104.1109 77.37581 +125.0051 36.2446 +184.078 100 +422.2807 12.984611 +440.2777 45.315875 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5255999999889127 +# MSLevel = MS2 +# IonizedPrecursorMass = 124.03983 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +123.9752 1.533878 +124.0398 100 + +# SampleName = L-beta-Homoisoleucine +# InChI = InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1 +# InChIKey = JHEDYGILOIBOTL-NTSWFWBYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5152800000018942 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.11807 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000001000001000000100000010001001101110000011001001011000000100000000110100111111110010000000000000000000000000000 +69.0715 29.768061 +83.0867 35.551331 +86.0969 100 +146.1181 29.828897 + +# SampleName = Malvidin-3-galactoside +# InChI = InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1 +# InChIKey = PXUQTDZNOHRWLI-XSEKTIEYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 493.13457 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +287.058 12.007394 +315.0527 20.628466 +331.0825 100 +493.1346 20.554529 + +# SampleName = Cyanidin-3-glucoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-GQUPQBGVSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10836 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +287.0566 100 +449.1084 12.506013 + +# SampleName = Cyanidin-3, 5-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1 +# InChIKey = RDFLLVCQYHQOBU-ZOTFFYTFSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.16118 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +287.0558 100 +449.1079 14.628443 +611.1612 20.631006 + +# SampleName = Malvidin-3-O-glucoside chloride +# InChI = InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1 +# InChIKey = PXUQTDZNOHRWLI-OXUVVOBNSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 493.13457 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +287.0582 12.186619 +315.0533 20.382733 +331.0827 100 +493.1346 19.359146 + +# SampleName = Pyridoxamine +# InChI = InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 +# InChIKey = NHZMQXZHNVQTQA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5163760000073125 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.09767 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000101000001100010110100000001100110000000110001101010000011100111000101111011111111111000000000000000000000000000 +152.0691 16.314363 +169.0946 100 + +# SampleName = Cyanidin-3-O-galactoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-WVXKDWSHSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10836 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +109.0303 1.118182 +137.0255 4.571429 +157.0674 1.337085 +185.0631 1.601732 +213.0573 4.242424 +231.0677 1.199423 +241.0529 1.907648 +287.0568 100 +288.063 1.78355 +449.1084 14.199134 + +# SampleName = Peonidine-3-O-glucoside chloride +# InChI = InChI=1/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1/fC22H23O11/h24-26H/q+1 +# InChIKey = ZZWPMFROUHHAKY-OUUKCGNVSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 463.12401 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +258.0547 10.968116 +286.0496 29.449275 +301.0717 100 +463.124 17.499517 + +# SampleName = Gossypin +# InChI = InChI=1/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 +# InChIKey = SJRXVLUZMMDCNG-KKPQBLLMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5232999999975618 +# MSLevel = MS2 +# IonizedPrecursorMass = 481.09819 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +99.5107 5.097755 +169.0117 8.580739 +245.0427 5.453295 +319.0454 100 +481.0982 34.207096 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.51373999997395 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +287.0559 100 +595.1663 7.821512 + +# SampleName = Datiscetin-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = BJJCTXDEJUWVIC-QHWHWDPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5137399998602632 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16626 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +71.0505 4.748332 +85.0295 8.896301 +111.0089 1.428441 +121.0294 1.70376 +129.0564 3.326258 +133.0293 1.402062 +147.0609 1.005458 +153.0195 2.459369 +165.0192 3.39903 +213.0553 2.536386 +231.0682 1.248636 +241.0501 3.107944 +269.0456 1.5 +287.0553 100 +288.0595 1.250758 +449.107 5.557914 +595.1663 1.760461 + +# SampleName = Luteolin-3', 7-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 +# InChIKey = BISZYPSIZGKOFA-IPOZFMEPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5191199999217133 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.16118 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +153.0186 2.073265 +287.0554 100 +288.0587 1.241645 +449.1074 43.920308 +611.1612 26.57455 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5136119999633593 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.19756 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +71.0507 17.174185 +85.0299 25.338346 +129.0564 11.215539 +153.0198 34.931078 +177.056 25.971178 +179.0358 6.528822 +195.0307 10.401003 +219.0307 4.694236 +245.0454 4.269424 +263.0567 6.235589 +303.0877 100 +345.0984 6.484962 +369.0991 4.060777 +413.1249 6.954887 +431.1354 7.493734 +449.1454 17.130326 +465.1396 11.535088 +611.1976 6.233083 + +# SampleName = Ononin +# InChI = InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +# InChIKey = MGJLSBDCWOSMHL-MIUGBVLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5217160000370313 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.13418 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +197.062 5.396737 +213.0932 6.477568 +226.0646 5.550612 +237.0564 7.302558 +253.0519 7.484242 +254.0599 7.302558 +269.0813 100 +431.1342 6.436782 + +# SampleName = Luteolin-4'-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = UHNXUSWGOJMEFO-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5225399999631009 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10836 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +135.046 3.170857 +153.0203 10.015393 +287.0563 100 +449.1084 14.373183 + +# SampleName = Acacetin-7-O-rutinoside +# InChI = InChI=1/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = YFVGIJBUXMQFOF-PJOVQGMDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5182959999956438 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.187 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +242.0597 5.003243 +270.0538 5.194595 +285.077 100 +447.1298 23.724324 +593.187 15.037838 + +# SampleName = Diosmetin-7-O-neohesperidoside +# InChI = InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = VCCNKWWXYVWTLT-CYZBKYQRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5136759999686547 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.18191 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +286.0486 24.581784 +301.0719 100 +609.1819 16.754182 + +# SampleName = Sissotrin +# InChI = InChI=1/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 +# InChIKey = LFEUICHQZGNOHD-RECXWPGBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5170960000100422 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.12909 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +79.0282 14.840326 +90.5178 23.48779 +90.5362 13.681904 +98.5224 16.568566 +99.5246 70.194114 +100.5191 50.507201 +105.0848 30.795241 +111.0335 32.786475 +112.0327 13.350031 +167.0941 36.61866 +193.1125 16.468378 +235.1256 100 +447.1291 14.157796 + +# SampleName = Solasodine +# InChI = InChI=1/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 +# InChIKey = KWVISVAMQJWJSZ-VKROHFNGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5043839999530064 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.33716 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000001100000110000001110001011110011001011100111101110001111011000011101010101111111011111110111000000000000000000000000000 +69.0403 8.462665 +70.0179 10.409956 +79.0258 32.142509 +81.5284 9.224012 +90.5279 27.84285 +99.52 100 +100.0217 8.116154 +100.5161 18.848219 +105.0773 35.383114 +111.0279 40.102489 +112.0221 12.659834 +121.0744 28.667643 +175.0376 16.827721 +399.0752 9.736457 +414.1088 32.479258 +414.1886 22.898975 + +# SampleName = Trimethylamine N-oxide +# InChI = InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 +# InChIKey = UYPYRKYUKCHHIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.520092000002137 +# MSLevel = MS2 +# IonizedPrecursorMass = 76.07621 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000100000000000000001000000000000000000000000000000001000000010010000000000110000001100000001000000000100000010010100000000000000001000000110000001010110010000000000000000000000000000 +58.0667 56.071871 +59.0736 21.98575 +60.0462 8.460347 +76.0762 100 + +# SampleName = Maritimetin-6-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1 +# InChIKey = SYRURBPRFQUYQS-GHNMMOQISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5225400000199443 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10836 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000110000011100001011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +153.0196 16.432371 +161.0251 9.012158 +185.061 4.635258 +213.0567 4.760638 +231.067 6.553951 +241.0505 8.856383 +287.0546 100 +449.1084 4.095745 + +# SampleName = Okanin-4'-O-glucoside +# InChI = InChI=1/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 +# InChIKey = XGEYXJDOVMEJNG-CMWLGVBASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5224760000146489 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.12401 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011000000000100110000000001011100011000011110011110001011110101001111000000000000000000000000000 +85.0298 3.620155 +89.0399 4.309373 +117.0349 7.780127 +125.0242 3.287526 +135.0458 10.162086 +145.0298 11.634954 +153.0197 35.680056 +163.0401 41.486963 +179.0361 5.892882 +197.0612 3.967583 +225.0566 4.634249 +253.0509 3.672304 +271.0612 9.281184 +289.0707 100 +451.124 5.305144 + +# SampleName = Agmatine +# InChI = InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) +# InChIKey = QYPPJABKJHAVHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5175520000193501 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.12964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110010000001010000001000100001100101011010010000000000000000000000000000000 +72.0798 3.38894 +131.1256 100 + +# SampleName = Quercetin-4'-glucoside +# InChI = InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 +# InChIKey = OIUBYZLTFSLSBY-HMGRVEAOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5179200000497985 +# MSLevel = MS2 +# IonizedPrecursorMass = 465.10327 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +109.0287 1.207618 +111.0108 1.440627 +121.029 1.353249 +137.0249 4.675878 +153.0194 6.661688 +163.0414 1.116505 +165.0199 3.647498 +183.0435 1.067214 +201.0563 2.753547 +229.052 6.644511 +257.0468 3.896938 +274.0504 1.2823 +285.0397 1.361464 +303.0508 100 +304.0547 1.710978 +465.1033 16.034354 + +# SampleName = Syringetin-3-O-galactoside +# InChI = InChI=1/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17+,19+,20-,23+/m1/s1 +# InChIKey = JMFWYRWPJVEZPV-UOCKATJYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5231719999301276 +# MSLevel = MS2 +# IonizedPrecursorMass = 509.12949 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +85.0297 3.374168 +91.0404 2.647803 +139.0399 2.23502 +153.0206 5.51731 +153.0557 3.757656 +165.0198 2.407457 +258.0539 5.096538 +259.0612 2.140479 +286.0483 4.736352 +287.0577 7.443409 +291.087 2.18775 +303.0509 2.438083 +315.0513 3.075233 +331.0481 4.719707 +332.0551 2.387483 +347.0768 100 +509.1295 2.231691 + +# SampleName = D-Glucosamine-6-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 +# InChIKey = XHMJOUIAFHJHBW-UKFBFLRUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5209620000528048 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.0535 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000001000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +84.0472 25.372309 +98.066 10.407213 +108.0511 16.864456 +126.0603 73.705643 +144.0716 36.503781 +206.0274 30.860966 +224.0401 17.530541 +242.0579 10.031995 +259.9533 12.923211 +260.0535 100 + +# SampleName = cis-Nerolidol +# InChI = InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11- +# InChIKey = FQTLCLSUCSAZDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5085480000275311 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.20615 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000001000000001000010001000100110100000001011001000000101000001010010010100100010000000000000000000000000000 +73.0643 10.885566 +191.0455 47.797585 +207.08 100 +209.0598 10.839563 +223.1143 19.269695 +225.0956 11.552616 + +# SampleName = Apigenin 8-C-glucoside +# InChI = InChI=1/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 +# InChIKey = SGEWCQFRYRRZDC-VPRICQMDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.517160000072181 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.11344 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +121.0309 21.821601 +255.0691 14.298764 +256.0766 12.084901 +283.0638 69.317571 +284.0718 42.466416 +295.0643 16.281569 +297.0795 21.585169 +313.0744 86.727566 +323.0946 19.785062 +337.0747 19.42504 +367.0856 16.15798 +379.0859 12.111768 +397.0957 31.660398 +415.1061 33.960236 +433.1134 100 + +# SampleName = S-Adenosyl-L-methionine +# InChI = InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5151960000375766 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.14503 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +250.0971 13.940079 +398.6728 6.517807 +398.843 5.327869 +398.9208 6.048615 +399.0087 10.570944 +399.0478 10.237422 +399.1472 100 +400.1519 6.83437 + +# SampleName = Syringetin-3-O-glucoside +# InChI = InChI=1/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 +# InChIKey = JMFWYRWPJVEZPV-AVGVHVDKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5231719999301276 +# MSLevel = MS2 +# IonizedPrecursorMass = 509.12949 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +69.0349 1.490969 +85.0293 5.960192 +97.0298 2.549208 +109.0292 1.042388 +127.042 1.364541 +139.0406 2.278658 +145.0509 1.120162 +153.0196 5.856985 +153.056 3.65868 +165.0204 2.525986 +181.0525 1.30446 +229.0502 1.429414 +244.0378 1.119425 +257.0478 1.455584 +258.0545 5.064504 +259.0606 1.970144 +269.0447 1.354589 +285.0409 1.9108 +286.0485 4.589016 +287.0563 7.202359 +291.0881 1.957243 +303.052 2.392554 +314.0421 1.331367 +315.0511 2.931441 +331.0451 4.673793 +332.0546 3.035754 +347.0755 100 +348.0827 1.539255 +509.1295 1.865463 + +# SampleName = Histamine +# InChI = InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) +# InChIKey = NTYJJOPFIAHURM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5167120000066916 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.08744 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001010110111000001000001000100010000001100000101110000000010000011000101001101101011010011001000000000000000000000000000 +95.0597 4.265947 +112.0269 3.553831 +112.0874 100 + +# SampleName = Sabinene +# InChI = InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3 +# InChIKey = NDVASEGYNIMXJL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5134880000241537 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.13299 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000100000000000100000000000000010000000000000001000000010100000000000000000001001000001001000100010100000000011000000000000000001011000010000100101000000000000000000000000000 +66.0836 9.83317 +94.0934 46.781158 +122.1034 51.570167 +137.133 100 + +# SampleName = 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID +# InChI = InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ +# InChIKey = PCMORTLOPMLEFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.520516000023008 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.07627 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +91.0603 27.413537 +119.0575 21.069383 +147.0534 16.910673 +175.0498 25.366009 +193.0111 47.178018 +207.0767 35.529387 +208.0458 20.570762 +209.0432 100 +225.0763 18.756631 + +# SampleName = Vitexin-2''-O-rhamnoside +# InChI = InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +# InChIKey = LYGPBZVKGHHTIE-HUBYJIGHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5183599998872523 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.17135 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +283.0629 52.68757 +284.0703 22.430011 +313.0735 91.37738 +337.0731 23.784994 +397.0945 31.959686 +415.105 37.704367 +433.1147 89.529675 +579.1713 100 + +# SampleName = Cysteinylglycine +# InChI = InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 +# InChIKey = ZUKPVRWZDMRIEO-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208200000197394 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.04901 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001010011001010011000001100100010100101111111010010000000000000000000000000000 +58.9947 9.453237 +76.0217 100 +96.8967 16.330935 +116.0155 21.129496 +137.9226 29.021583 +144.0106 12.489209 +162.0198 27.726619 +179.049 7.669065 + +# SampleName = Farnesol (mixture of isomers) +# InChI = InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ +# InChIKey = CRDAMVZIKSXKFV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5085480000275311 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.20615 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000010100000100000000100000001000000001100100110100000001011000000001101000001010001010100100010000000000000000000000000000 +73.0697 10.430248 +191.0585 51.977401 +207.0933 100 +209.0748 11.021295 +223.13 18.696219 +225.1103 12.43807 + +# SampleName = alpha-Methyl-DL-histidine +# InChI = InChI=1/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h10-11H +# InChIKey = HRRYYCWYCMJNGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5174080000074355 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.09292 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000011000000001010110011000001000011000000010000001100100001111001000010000010100101000101100111111111011000000000000000000000000000 +80.0509 11.496423 +82.0541 9.899857 +83.0621 5.193133 +97.0775 12.74392 +107.0617 20.726753 +124.0872 100 +170.0929 24.532189 + +# SampleName = N,N-Dimethylglycine +# InChI = InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) +# InChIKey = FFDGPVCHZBVARC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100010000000100100000011001000001000001100000000110001111111110010000000000000000000000000000 +58.0664 60.837029 +104.0711 100 + +# SampleName = 3-Hydroxy-3-Methylglutaric acid +# InChI = InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = NPOAOTPXWNWTSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5205800000283034 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.06062 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010100000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +73.0474 36.094675 +99.0447 26.717263 +103.0396 30.061744 +127.0376 24.286082 +133.0502 100 +149.0448 58.258297 +163.0606 63.943916 + +# SampleName = DL-5-Hydroxylysine +# InChI = InChI=1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/f/h10H +# InChIKey = YSMODUONRAFBET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5216920000066239 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.10824 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +74.0246 14.152149 +82.0658 79.384437 +100.0762 33.826945 +128.0711 100 +133.0522 19.979675 +145.0987 23.12137 +149.0453 13.272358 +163.063 12.5 +163.1082 17.915215 + +# SampleName = 2,5-DIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) +# InChIKey = WXTMDXOMEHJXQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5253280000090399 +# MSLevel = MS2 +# IonizedPrecursorMass = 155.03441 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +67.9333 7.402748 +81.0317 24.675827 +85.9416 8.368492 +92.9659 9.748403 +98.982 87.787885 +99.51 13.282369 +109.0261 18.200116 +113.9367 10.065802 +113.9587 8.08593 +137.0189 100 +155.0344 7.600155 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +58.0662 100 +99.5102 6.367837 +104.0711 29.48244 + +# SampleName = 2'-Deoxyinosine 5'-monophosphate +# InChI = InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1 +# InChIKey = PHNGFPPXDJJADG-RRKCRQDMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5186139999864281 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.05998 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000000001000010010001001001010110010100011010011110011011100111110001001110111111111100011110111010101011011111011111000000000000000000000000000 +81.0379 23.560737 +137.0496 100 +217.081 10.061888 +333.06 26.137018 + +# SampleName = D-Alloisoleucine +# InChI = InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H +# InChIKey = AGPKZVBTJJNPAG-CRCLSJGQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5153440000071896 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10242 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.0709 17.628299 +86.0954 100 +132.1024 9.472141 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 +# InChIKey = WTDRDQBEARUVNC-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.516168000046946 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0766 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +107.0549 10.49527 +139.0439 24.062326 +152.0725 59.209794 +181.0503 11.803005 +197.9391 11.613801 +197.9795 9.34335 +198.0766 100 + +# SampleName = N,N-Dimethylglycine +# InChI = InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) +# InChIKey = FFDGPVCHZBVARC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100010000000100100000011001000001000001100000000110001111111110010000000000000000000000000000 +58.0652 100 +104.0711 25.505077 + +# SampleName = N-Acetyl-DL-aspartic acid +# InChI = InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = OTCCIMWXFLJLIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5216120000000046 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.05587 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010100000010001011100001010001001000011000100110000010000000111111110010000000000000000000000000000 +70.0284 9.153515 +71.0099 1.093257 +74.0233 71.535151 +75.0258 1.129125 +88.0383 100 +89.0506 1.068867 +90.5054 1.418221 +98.0214 2.377331 +99.0084 6.11693 +99.511 1.967719 +116.0337 36.492109 +130.0476 15.903874 +134.0437 99.28264 +135.0557 1.131994 +158.0445 16.119082 +176.0559 4.77977 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5296760000135237 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.98437 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +74.0068 51.479118 +120.0116 100 +201.9844 13.033643 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.14389 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +135.1189 89.542587 +152.1095 5.722397 +152.1439 100 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5136280000215265 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.13003 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +95.0617 23.086003 +96.0696 42.158516 +97.0777 12.369309 +109.0776 96.205734 +126.1046 29.789207 +153.0686 18.726813 +170.0946 40.607083 +224.1054 9.055649 +241.13 100 + +# SampleName = Dihydrouracil +# InChI = InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) +# InChIKey = OIVLITBTBDPEFK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5265679999979511 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.05073 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000000000000000011010000000011110000110100010100011100001111100001100011000011100110001001001011111010111000000000000000000000000000 +55.0205 4.831336 +70.0293 10.894363 +72.0452 11.764314 +73.0482 3.295606 +73.9313 6.26498 +87.048 4.97115 +98.0239 10.463826 +99.5091 6.360408 +115.0507 100 + +# SampleName = Glycyl-L-proline +# InChI = InChI=1/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1/f/h11H +# InChIKey = KZNQNBZMBZJQJO-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.521756000040341 +# MSLevel = MS2 +# IonizedPrecursorMass = 173.09259 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100111100001110011000100000000011100001100111001011011000111100100011101101111111010011000000000000000000000000000 +70.0664 62.310423 +116.0708 100 +173.0926 32.655695 + +# SampleName = D-2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-SCSAIBSYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5161680000185243 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0766 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +70.0658 11.42316 +98.0608 100 +116.0714 34.285714 +144.067 30.38961 +162.0766 15.367965 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5213560000072448 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.11847 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +67.0553 10.071146 +70.0301 14.110672 +85.0659 13.233202 +90.0556 100 +95.0499 10.719368 +98.0251 25.494071 +116.0361 15.185771 +124.0771 25.541502 +142.0878 11.130435 +184.099 27.73913 +202.1093 38.442688 +220.1185 63.375494 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5242659999566968 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.06032 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +136.0648 33.324447 +329.8857 5.473207 +329.9749 9.224207 +330.0603 100 + +# SampleName = NICOTINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) +# InChIKey = DFPAKSUCGFBDDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5211879999933444 +# MSLevel = MS2 +# IonizedPrecursorMass = 123.05581 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001010000000000010000110000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +78.0356 8.38256 +80.0513 37.149555 +96.0468 5.499297 +123.0558 100 + +# SampleName = Adenosine 5'-diphospho-glucose +# InChI = InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1/f/h28,30H,17H2 +# InChIKey = WFPZSXYXPSUOPY-ROYWQJLOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5256400000916983 +# MSLevel = MS2 +# IonizedPrecursorMass = 590.09004 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000011001000010010001001001010110111100011110011110011001100110100001001111111100111101111110111110101111011111011111000000000000000000000000000 +428.0426 32.117975 +590.09 100 + +# SampleName = (-)-RIBOFLAVIN +# InChI = InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 +# InChIKey = AUNGANRZJHBGPY-SCRDCRAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5196400000500034 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.14608 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000011000000000000000001001011110100100011110010110110011100110100001011110001110011001011110111110111011111111111111000000000000000000000000000 +172.0888 36.173021 +198.0686 27.771261 +243.0895 71.730205 +377.1461 100 + +# SampleName = Oxypurinol +# InChI = InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) +# InChIKey = HXNFUBHNUDHIGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5186320000234446 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.04122 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000110000001000010110000000000000011000001111110010000010010101111010001100010000001011110101100010000010100110000101100101111010111000000000000000000000000000 +80.0132 5.699036 +110.0356 12.121212 +135.0298 7.31405 +136.015 100 +153.0412 58.092287 + +# SampleName = N-Tigloylglycine +# InChI = InChI=1/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+/f/h8-9H +# InChIKey = WRUSVQOKJIDBLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5207880000455134 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.08169 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001000000000000000000000100000100000000010010001100010001010100001000011001000011000101100000010110101111111110010000000000000000000000000000 +55.0551 9.500605 +82.9897 0.575773 +83.0142 0.725765 +83.0492 100 +98.9613 0.518231 +99.5114 0.788837 +106.9914 0.721099 +116.9775 1.150337 +158.0817 2.160014 + +# SampleName = Choline +# InChI = InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 +# InChIKey = OEYIOHPDSNJKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.10751 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000100110000001010000100010000101100110100010001000001000001101000001110001011110110010000000000000000000000000000 +58.0658 19.070978 +60.0815 38.141956 +104.1075 100 + +# SampleName = Trigonelline +# InChI = InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 +# InChIKey = WWNNZCOKKKDOPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5255359999978282 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.05548 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000000001000000000100000001000110000000000000100000000111000000000000010000001000101000101111111111000000000000000000000000000 +65.039 35.774971 +67.0507 10.547264 +78.0342 45.847685 +79.0415 25.009568 +92.0496 100 +93.0575 36.66284 +94.0654 83.888251 +110.0602 9.724455 +138.0555 34.190586 + +# SampleName = Kynurenic acid +# InChI = InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) +# InChIKey = HCZHHEIFKROPDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5209160000276825 +# MSLevel = MS2 +# IonizedPrecursorMass = 190.05039 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000001000000000000000000001100000000000000000010111010001000000000000000111001100010001110100011110101110101111011111000000000000000000000000000 +89.0411 27.441122 +116.0521 34.612331 +144.0459 100 +145.052 1.000794 +162.058 37.20561 +172.0422 21.016142 +190.0504 31.913205 + +# SampleName = 1-Methylnicotinamide +# InChI = InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 +# InChIKey = LDHMAVIPBRSVRG-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.07146 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000100000000000000010000000001001010000100000011000110000000000010100001010110001000010000010100101000101100001110111111000000000000000000000000000 +78.037 9.291802 +92.0527 19.157873 +94.0681 46.631494 +137.0715 100 + +# SampleName = 1,3-Dimethylurate +# InChI = InChI=1S/C7H6N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3 +# InChIKey = XNSYLGPLANWBHH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2016.173948000045 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.06744 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000000000000001011110010100010011011110010001100010100001011110000100000000110000110010111000101011110111000000000000000000000000000 +57.0459 5.695726 +67.0302 3.182075 +69.0457 2.933534 +112.052 10.431181 +140.047 8.262098 +142.0621 12.990021 +152.0461 2.671813 +169.0726 43.136886 +197.0674 100 + +# SampleName = Phenylephrine +# InChI = InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +# InChIKey = SONNWYBIRXJNDC-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5153440000071896 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.10242 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000100010000001010000100010000000110100000010001100011000001100011000101111011111111111000000000000000000000000000 +150.0875 27.810972 +168.096 100 + +# SampleName = Choline +# InChI = InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 +# InChIKey = OEYIOHPDSNJKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.10751 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000100110000001010000100010000101100110100010001000001000001101000001110001011110110010000000000000000000000000000 +60.0827 9.513002 +104.1075 100 + +# SampleName = 3-Methyladenine +# InChI = InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 +# InChIKey = FSASIHFSFGAIJM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5187760000353592 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.07794 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010110011100000001001010010001000000100000001110000000000101010000101000101100001010111101000000000000000000000000000 +149.9734 1.307238 +150.0779 100 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5209320000290063 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.11841 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +200.091 6.020914 +215.111 100 + +# SampleName = Gibberellin A8 +# InChI = InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 +# InChIKey = WZRRJZYYGOOHRC-UQJCXHNCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -144.92710800004716 +# MSLevel = MS2 +# IonizedPrecursorMass = 363 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010001001000000001000001000100000010000011100001001010011001000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +57.929 10.224063 +72.608 3.758827 +109.419 1.811515 +118.602 18.27811 +119.303 4.670016 +158.98 1.089489 +160.67 16.526344 +168.688 1.107686 +171.113 1.049022 +183.459 1.912004 +190.459 3.312059 +201.586 1.229902 +239.319 4.152634 +246.61 0.98968 +256.446 7.904671 +257.487 10.70478 +274.394 3.020098 +275.032 100 +300.749 2.824552 +318.908 5.776752 +362.847 1.328626 + +# SampleName = 3-Methoxycinnamic acid +# InChI = InChI=1/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+/f/h11H +# InChIKey = LZPNXAULYJPXEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.0388 11.437855 +79.0542 8.988627 +89.0384 10.300569 +89.0883 2.090577 +90.0464 37.355808 +90.0965 7.607636 +92.0261 2.750203 +102.0474 2.240049 +103.0545 18.647441 +103.1081 3.566613 +105.0703 8.50528 +118.0416 63.809911 +118.0985 12.392364 +133.0653 64.378554 +133.1259 11.218522 +161.0603 100 +161.1275 17.567019 +162.0637 2.65069 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +271.0245 1.630152 +300.0265 25.834077 +301.0347 19.054416 +463.0873 100 +463.8958 1.022123 +464.0888 2.399643 +927.1831 25.495094 + +# SampleName = Rosmarinic acid +# InChI = InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +# InChIKey = DOUMFZQKYFQNTF-MRXNPFEDSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000000000000110000000001011100011000100110011110001010110101001111000000000000000000000000000 +89.0391 2.279707 +117.034 2.436472 +135.0451 2.359689 +145.0292 2.691499 +163.0404 9.355576 +185.0219 32.216636 +185.0919 6.000914 +203.0341 4.187386 +221.0437 36.174589 +221.121 6.887569 +383.0743 100 +383.1765 15.050274 +384.0778 6.211152 + +# SampleName = cyanidin-3-O-rutinoside +# InChI = InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1 +# InChIKey = USNPULRDBDVJAO-FXCAAIILSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +101.021 4.367893 +125.0548 11.80602 +143.0998 3.38796 +149.0587 41.270903 +149.9284 5.488294 +161.0542 3.354515 +163.0882 5.675585 +165.0708 4.0301 +166.0333 7.886288 +167.0625 17.73913 +175.0728 4.130435 +176.0087 4.063545 +177.0139 3.08194 +192.0403 12.143813 +193.0303 9.795987 +199.0725 11.153846 +205.0707 6.983278 +217.0837 11.966555 +219.0111 3.183612 +241.0711 47.090301 +241.9547 9.214047 +243.0056 8.270903 +285.0526 100 +285.9713 18.050167 +286.8611 4.943144 +475.156 48.294314 +476.0972 7.892977 +485.1355 4.979933 +501.1351 6.571906 + +# SampleName = apigenin-7-O-glucoside +# InChI = InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KMOUJOKENFFTPU-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +268.0371 13.902269 +269.0449 11.197208 +431.0981 100 +431.7748 1.057592 +431.9226 1.015707 +432.1012 4.509599 +863.2035 11.699825 + +# SampleName = Benzamidine +# InChI = InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) +# InChIKey = PXXJHWLDUBFPOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5157439999976532 +# MSLevel = MS2 +# IonizedPrecursorMass = 121.07654 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000100000000000000000000000000000000011000001000000000000000000000000000000000010010000000010000000000101000101100001010011101000000000000000000000000000 +104.0497 2.126731 +121.0172 1.722045 +121.0765 100 + +# SampleName = Trigonelline +# InChI = InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 +# InChIKey = WWNNZCOKKKDOPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5255359999978282 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.05548 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000000001000000000100000001000110000000000000100000000111000000000000010000001000101000101111111111000000000000000000000000000 +78.0369 7.362456 +92.0526 31.121606 +94.0683 31.121606 +138.0555 100 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5252640000037445 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.05006 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +63.0247 2.734237 +77.0375 6.76394 +79.0543 4.895779 +89.0388 50.927566 +98.9604 2.461699 +99.5108 5.226681 +107.0505 5.207921 +117.0333 35.148515 +133.0493 2.374674 +134.0342 2.525795 +135.0441 39.390307 +145.0278 35.409067 +163.0381 100 +181.0501 4.352267 + +# SampleName = 3,4-Dihydroxymandelate +# InChI = InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) +# InChIKey = RGHMISIYKIHAJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5206440000335988 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.04497 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +98.9341 68.225377 +99.482 10.789707 +99.9418 100 +126.8614 10.479148 +143.858 36.433008 +143.9169 28.065661 +184.8727 13.24756 + +# SampleName = 3-Methylxanthine +# InChI = InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) +# InChIKey = GMSNIKWWOQHZGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5185680000181492 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.05687 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000010000000000010000000001011110010100010011011110010001100010100001011110001100010001010100111000101100101111111111000000000000000000000000000 +69.0459 6.806109 +94.0422 4.81961 +96.0565 15.194776 +123.0682 6.708721 +124.0517 49.324923 +133.0145 3.270252 +149.0473 24.258521 +167.0569 100 + +# SampleName = N-Acetyl-DL-glutamic acid +# InChI = InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) +# InChIKey = RFMMMVDNIPUKGG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.521548000023131 +# MSLevel = MS2 +# IonizedPrecursorMass = 190.07152 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000010001011100001110001001000011000100110000011000000111111110010000000000000000000000000000 +56.0497 1.737224 +70.0105 1.855205 +73.0473 1.542587 +79.0161 3.400631 +81.5159 1.227129 +84.0439 90.977918 +85.0275 1.369085 +90.523 2.619558 +99.5093 1.568139 +102.0538 21.394322 +130.049 100 +133.0143 6.113565 +133.9332 1.144479 +144.0642 4.646688 +148.0596 17.608833 +149.0448 9.129338 +151.0231 3.826498 +172.0606 7.51735 +190.0715 2.519874 + +# SampleName = Cystathionine +# InChI = InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +# InChIKey = ILRYLPWNYFXEMH-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5160720000390029 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.07522 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +134.0343 4.251003 +207.0422 13.008596 +222.9829 3.041261 +223.0752 100 + +# SampleName = 1,7-Dimethylxanthine +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) +# InChIKey = QUNWUDVFRNGTCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5185040000128538 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07252 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +55.0316 1.368316 +67.0313 4.281724 +69.0466 8.459697 +96.0575 8.419792 +97.0417 1.747007 +124.0522 100 +142.0635 1.710295 +163.0631 1.40423 +181.0725 93.615323 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5221560000023828 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.06671 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +114.0062 1.767695 +114.0667 100 + +# SampleName = 4-Pyridoxate +# InChI = InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) +# InChIKey = HXACOUQIXZGNBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5262319999985721 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.06096 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000010100010110000000000100110000000101001100010000011110011010001011111101111111000000000000000000000000000 +65.04 12.287513 +92.0507 8.803778 +120.0459 6.49178 +138.0564 7.667016 +148.0398 100 +166.0498 78.628891 +184.061 26.103533 + +# SampleName = 3-Chloro-L-tyrosine +# InChI = InChI=1/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H +# InChIKey = ACWBBAGYTKWBCD-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5231400000127451 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.04272 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001001001000010000000110010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +106.0662 12.286178 +125.0168 20.956627 +129.0109 14.169031 +134.061 28.313741 +135.0687 47.588164 +153.0109 21.17957 +157.0058 27.786786 +170.038 100 +181.0066 10.670855 +199.0165 23.631942 +216.0427 13.830563 + +# SampleName = 3,5-Dibromo-L-tyrosine +# InChI = InChI=1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H +# InChIKey = COESHZUDRKCEPA-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5166520000443597 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.90271 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +133.0526 16.451237 +134.0613 16.608443 +171.9534 28.707424 +212.9804 78.719068 +278.8678 14.820961 +291.8989 100 +337.9027 26.823872 + +# SampleName = S-Sulforaphene +# InChI = InChI=1/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ +# InChIKey = QKGJFQMGPDVOQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5180920000213973 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.02035 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010001000000001100000100000100101001000000100001000001101000001001100000110000100000000000001000000001100001011010110010000000000000000000000000000 +78.0356 53.56025 +85.0124 55.571205 +87.028 71.98748 +103.0232 32.699531 +112.0231 93.740219 +176.0204 100 + +# SampleName = But-3-enylglucosinolate +# InChI = InChI=1/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1/f/h17H +# InChIKey = PLYQBXHVYUJNQB-ZHVGPZTNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = 0.5188119999957053 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.0138 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000001000000000100001100000011000011101101100100101011100101001100000111100110111001000100101100000110000101101111000111110010011101011011101010111000000000000000000000000000 +98.9568 83.431635 +99.4915 18.697051 +105.0457 10.364611 +121.0397 21.319035 +122.9314 9.292225 +158.9632 39.276139 +314.8909 37.372654 +331.9902 69.544236 +411.006 42.300268 +411.0872 100 +411.9225 37.753351 +412.0154 46.91689 +412.0853 32.369973 + +# SampleName = TETRACOSANOIC ACID +# InChI = InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) +# InChIKey = QZZGJDVWLFXDLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5032239999991361 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.37321 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +99.5365 7.701729 +105.097 100 +147.1068 5.623919 +369.2571 11.635447 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5154079999982741 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08677 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +58.067 7.645442 +59.0751 4.585433 +118.0868 100 + +# SampleName = (2S)-2-Hydroxybut-3-enylglucosinolate +# InChI = InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1/f/h18H +# InChIKey = MYHSVHWQEVDFQT-AUYZFIFFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = 0.524192000000312 +# MSLevel = MS2 +# IonizedPrecursorMass = 428.00872 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000100001100000011000011101101100100101011100101001100000111100110111001010100101100000010000101101111000111110010010101011011101010111000000000000000000000000000 +98.9603 11.896673 +347.9962 26.393374 +427.0673 100 +428.0087 12.386635 +428.0697 50.652815 + +# SampleName = Cytidine 5'-diphosphocholine +# InChI = InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 +# InChIKey = RZZPDXZPRHQOCG-OJAKKHQRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5230880000226534 +# MSLevel = MS2 +# IonizedPrecursorMass = 489.11513 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000011000000110000001001100011001000010000001001011111010010110011111011111101000100111100111111110101100111100111111110011111111011111110111000000000000000000000000000 +264.0453 4.710823 +489.1151 100 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5154840000045624 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.09946 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +152.0615 100 +283.9937 3.389386 +284.0132 3.404674 +284.0995 31.90653 + +# SampleName = 4-(Methylsulfinyl)but-3-enylglucosinolate +# InChI = InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8?/t7-,9-,10+,11-,12+,25?/m1/s1 +# InChIKey = ZFLXCZJBYSPSKU-SISVVIKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = 0.5231279999406979 +# MSLevel = MS2 +# IonizedPrecursorMass = 473.99644 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100101001100000111101110111001000101101100000110000101100111000111110010011101011011101110111000000000000000000000000000 +79.0185 10.04291 +98.9779 16.216111 +99.5118 9.27833 +102.9558 21.650088 +182.0034 18.106105 +231.9853 100 +258.0187 22.098693 +394.0493 77.394188 +473.9964 41.739809 + +# SampleName = Gluconasturtiin +# InChI = InChI=1/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1/f/h21H +# InChIKey = CKIJIGYDFNXSET-LFHLZQBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = 0.5187479999904099 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.02945 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110000101100111000111110011111101011011101011111000000000000000000000000000 +98.9786 100 +158.9997 23.392467 +188.0432 12.952612 +201.0175 10.867558 +246.0497 25.224787 +262.0256 15.596598 +314.9577 9.387606 +382.0781 99.416768 +462.0294 59.173755 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = 0.523063999992246 +# MSLevel = MS2 +# IonizedPrecursorMass = 476.01209 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +234.0055 25.437513 +260.0299 21.803582 +396.0591 100 +476.0121 19.209389 + +# SampleName = (2R)-2-Hydroxy-2-phenethylglucosinolate +# InChI = InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+/t9-,10-,12-,13+,14-,15+/m1/s1 +# InChIKey = GAPDDBFHNYHZIS-DKJTXKKOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = 0.5241279999381732 +# MSLevel = MS2 +# IonizedPrecursorMass = 478.02437 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000010000101100111000111110011110101011011101011111000000000000000000000000000 +98.975 100 +99.5089 23.941685 +121.0614 22.575594 +158.9923 55.561555 +160.0013 21.868251 +234.9918 47.931965 +371.9684 44.233261 +477.9909 25.048596 +478.0244 31.61987 + +# SampleName = DL-Pipecolinic acid +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) +# InChIKey = HXEACLLIILLPRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515408000012485 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.08677 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +55.0568 0.503365 +56.0504 6.377672 +67.0547 2.480206 +69.0603 1.30285 +82.0663 1.169042 +83.9932 0.504751 +84.0312 0.559382 +84.0506 0.715954 +84.0818 100 +84.6501 0.507324 +85.0601 0.512668 +130.0868 0.79137 + +# SampleName = Cyanidin-3-O-rhamnoside +# InChI = InChI=1S/C21H20O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-8,17-19,21,26-28H,1H3,(H3-,22,23,24,25)/p+1/t8-,17-,18+,19+,21-/m0/s1 +# InChIKey = USWXMMRFOWNEOR-VWLKIGRWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.11344 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000010000000010010001000000110000001001011100010000010110011110001010000101101111000000000000000000000000000 +137.0254 4.95889 +213.0569 4.50925 +287.056 100 +433.1134 7.045221 + +# SampleName = Cerulenin +# InChI = InChI=1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1/f/h13H2 +# InChIKey = GVEZIHKRYBHEFX-GHMZBOCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5205960000012055 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.12864 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000100000100000000000000000000000000000000001000000000000001000100000001000010010010101000000000010100011100010000011001000110000000011101110111111110011000000000000000000000000000 +192.0581 44.515195 +207.0937 15.620839 +208.0936 100 +224.1286 19.649783 + +# SampleName = Cytidine-5'-monophosphate +# InChI = InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = IERHLVCPSMICTF-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5229619999909119 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.05965 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100011110110010101111011111010111000000000000000000000000000 +112.0529 100 +324.0597 33.282998 + +# SampleName = DL-alpha,epsilon-Diaminopimelic acid +# InChI = InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H +# InChIKey = GMKMEZVLHJARHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5170720000080564 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.10315 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000010000100110100011100100111111010010000000000000000000000000000 +128.0706 8.597397 +191.1031 100 + +# SampleName = D-Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 +# InChIKey = PHIQHXFUZVPYII-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5206600000065009 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.11299 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +103.0409 1.724806 +162.113 100 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5154079999982741 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08677 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +58.0662 100 +59.0743 30.69241 +118.0868 82.933866 + +# SampleName = Adenosine 3'-monophosphate +# InChI = InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2 +# InChIKey = LNQVTSROQXJCDD-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5195819999812556 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.07088 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000000001000010010001001001010110111100010110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +119.0362 6.124288 +136.0627 100 +348.0709 17.481025 + +# SampleName = Quercetin-3-D-xyloside +# InChI = InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1 +# InChIKey = PZZRDJXEMZMZFD-BWYUNELBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5226040000252397 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.09271 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +73.0302 9.418182 +111.0092 1.066545 +115.0418 1.118545 +121.0309 1.353455 +137.0252 3.989091 +153.0204 5.356364 +155.0515 1.088 +165.0214 2.771273 +173.0628 1.025818 +201.0572 2.326909 +229.0525 5.763636 +257.0483 2.916364 +285.0425 1.424727 +303.0519 100 +304.0591 1.693455 +435.0927 1.098545 + +# SampleName = D,L-Sulforaphane +# InChI = InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 +# InChIKey = SUVMJBTUFCVSAD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5180280000161019 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.036 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010001000000001100000100000100001001000010100001000000101000001001100110110000100001001000001000000001100001011010110010000000000000000000000000000 +71.9899 54.937578 +114.0366 100 +119.0526 13.951311 + +# SampleName = Zearalenone +# InChI = InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 +# InChIKey = MBMQEIFVQACCCH-LBPRGKRZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5201959999681094 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.15452 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000000000100000000000010000000001010001001000110110100001001111011000110110011011001010110101101111000000000000000000000000000 +69.0717 51.039225 +157.0669 57.977809 +185.0621 93.311455 +187.0773 99.26551 +203.0729 65.572746 +283.1345 100 +301.1449 71.511174 +319.1545 60.978278 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5218840000509317 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.06129 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +112.0165 8.995873 +133.0613 100 + +# SampleName = Peonidin-3-O-alpha-arabinopyranoside +# InChI = InChI=1S/C21H20O10/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20/h2-7,14,18-19,21,25-27H,8H2,1H3,(H2-,22,23,24)/p+1 +# InChIKey = KRUPPTWQKIEURV-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.11344 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011101000010010011000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +258.0558 11.298285 +286.0496 30.107377 +301.0719 100 +433.1134 17.166365 + +# SampleName = D(-)-Threose +# InChI = InChI=1/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3+,4?/m1/s1 +# InChIKey = FMAORJIQYMIRHF-BCDHYOAOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5252640000037445 +# MSLevel = MS2 +# IonizedPrecursorMass = 121.05006 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000010000011100001000000010000100100000000001001100011000011110010010001011010101000011000000000000000000000000000 +77.0297 43.645937 +91.0425 39.433613 +93.0575 100 +121.0501 27.28049 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5227240000067468 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.10349 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +70.0655 100 +113.0705 62.374552 +114.0554 10.107527 +115.0866 13.826165 +116.0698 8.16129 +159.0751 75.340502 +176.1035 7.53853 + +# SampleName = Petunidin-3-O-beta-glucopyranoside +# InChI = InChI=1/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1/fC22H23O12/h24-27H/q+1 +# InChIKey = CCQDWIRWKWIUKK-QKYBYQKWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 479.11892 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +203.0361 4.811093 +217.0519 4.979904 +245.0469 6.623794 +274.0492 8.536977 +302.044 21.101286 +317.0669 100 +479.1189 16.655949 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5080959999759216 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.41157 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +453.3358 100 +471.3468 7.32844 +647.3796 13.152294 +823.4116 11.07156 + +# SampleName = Delphinidin-3-O-beta-glucopyranoside +# InChI = InChI=1/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1/fC21H21O12/h23-27H/q+1 +# InChIKey = XENHPQQLDPAYIJ-PEVLUNPASA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 465.10327 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +229.0512 5.786443 +303.0506 100 +465.1033 13.466007 + +# SampleName = Peonidin-3,5-O-di-beta-glucopyranoside +# InChI = InChI=1/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1/fC28H33O16/h31-32H/q+1 +# InChIKey = IPVSUYLZIAYTOK-DPOJTEBASA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 625.17683 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +286.0489 13.364528 +301.0717 100 +463.1255 17.758467 +625.1768 26.336898 + +# SampleName = Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1/fC26H29O15/h28-31H/q+1 +# InChIKey = ZPPQIOUITZSYAO-AOBOYTTNSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 581.15061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010011000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +287.0562 100 +581.1506 19.97865 + +# SampleName = Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1/fC27H31O16/h30-33H/q+1 +# InChIKey = SXYMMDGPXYVCER-WGNLCONDSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.16118 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +213.0567 1.086012 +287.0564 100 +288.0616 1.366682 +611.1612 21.002716 + +# SampleName = Daphnetin +# InChI = InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H +# InChIKey = ATEFPOUAMCWAQS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5253280000090399 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.03441 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +77.0404 24.555243 +89.0406 6.281601 +105.0353 16.701779 +123.0452 18.387172 +133.03 47.624064 +135.0449 7.997425 +179.0344 100 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.526595999986057 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.0192 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +85.0298 30.055357 +86.1162 4.236405 +87.0081 40.247476 +102.948 11.667209 +111.0082 100 +129.0196 7.072615 +145.8915 14.340606 +146.8976 52.458483 +146.935 6.720938 +146.9581 4.24943 +162.892 56.724194 +173.0049 6.7535 +190.8935 7.267991 +191.0192 30.446109 + +# SampleName = Ethionine +# InChI = InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = GGLZPLKKBSSKCX-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5243440000128885 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.0745 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010001001101010100011001001010000001100000001100101111111110010000000000000000000000000000 +56.0511 16.167121 +73.0124 10.572207 +74.0249 14.523161 +74.0612 10.817439 +75.0275 100 +101.0431 9.255223 +102.0557 38.692098 +118.0692 85.022707 +147.0479 89.427793 +164.0745 30.417802 + +# SampleName = Indole-3-acetaldehyde +# InChI = InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 +# InChIKey = WHOOUMGHGSPMGR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5200920000163478 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.07621 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010001000000100000000110010000001000010000001000101100111000011111000000000000000000000000000 +91.0553 9.575672 +115.0556 6.243281 +117.0578 28.712871 +118.0657 100 +130.0648 43.620934 +131.0719 9.377652 +132.0823 28.564356 +144.0475 4.802687 +145.0511 4.965347 +160.0762 44.618105 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.16118 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +229.0499 1.503915 +257.045 2.111744 +303.0501 100 +304.0557 1.365836 +465.1014 1.425623 +611.1612 25.601423 + +# SampleName = Guanosine 5'-diphosphoglucose +# InChI = InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1 +# InChIKey = MVMSCBBUIHUTGJ-LRJDVEEWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5210200000647092 +# MSLevel = MS2 +# IonizedPrecursorMass = 606.08495 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000011001000010010001001001011110110100011110011110011001100110100001011111101100111101111110111110101111011111011111000000000000000000000000000 +444.0401 22.881811 +605.8243 6.738296 +605.911 6.316193 +606.085 100 + +# SampleName = Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside +# InChI = InChI=1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1/fC41H45O22/h43-46H/q+1/b8-3+ +# InChIKey = JSYDBTWJIIAZPU-NEVABJEQSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 889.24021 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +287.0553 100 +449.1096 10.657807 +727.1884 17.634551 +889.2402 51.92691 + +# SampleName = Isonicotinate +# InChI = InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H +# InChIKey = TWBYWOBDOCUKOW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5255999999889127 +# MSLevel = MS2 +# IonizedPrecursorMass = 124.03983 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +78.035 24.041227 +79.0419 41.677852 +80.0498 100 +96.0452 59.012464 +124.0398 44.70278 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5154079999982741 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08677 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +55.0552 2.124638 +72.0809 100 +118.0868 7.836715 + +# SampleName = Safranin +# InChI = InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1 +# InChIKey = WULISCVZERSMML-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.16094 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000010010000000001000110001100000000000010010001000000100000001110010000010101010000101100111100001010111101000000000000000000000000000 +210.1132 23.304763 +237.1252 26.342628 +238.1325 25.61571 +299.143 31.561246 +315.1609 100 +315.6059 32.168818 +315.6922 27.87241 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254720000209545 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07113 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +130.0654 13.965517 +176.0318 3.155172 +176.0711 100 + +# SampleName = Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)-5-O-beta-glucopyranoside +# InChI = InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1/t15-,19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/m1/s1 +# InChIKey = OLBLWNPOURNBCY-MRBLLYQQSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 743.20343 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010011000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +287.0555 100 +449.1078 12.758013 +581.1505 5.875308 +743.2034 34.815076 + +# SampleName = Palatinose +# InChI = InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 +# InChIKey = PVXPPJIGRGXGCY-TZLCEDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5224760000146489 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.12401 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000110000011100001010000010000100100000001001001110011000011110010010001011010101000111000000000000000000000000000 +85.0284 22.668456 +97.0279 18.616577 +99.5072 24.612403 +127.0355 15.095408 +178.9655 40.995826 +192.9773 100 +206.941 10.149076 +210.9899 11.67263 +236.8958 14.430531 +250.9116 32.826476 +274.9148 10.423375 +276.9304 68.455575 +278.9421 56.261181 +280.9548 20.64997 +296.9911 37.745975 +343.0038 11.183661 + +# SampleName = Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside +# InChI = InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 +# InChIKey = BXEZTCOKOLHMKY-PJUZUSDESA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 933.26643 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +302.0457 1.070056 +317.0653 100 +479.1182 10.145237 +771.217 16.697992 +933.2664 55.403674 + +# SampleName = Scopoletin +# InChI = InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +# InChIKey = RODXRVNMMDRFIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5252640000037445 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.05006 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000000001001100000000010110011110001010100101101111000000000000000000000000000 +66.0488 5.492912 +77.041 8.653351 +81.036 8.228093 +94.0443 16.024485 +105.0365 6.636598 +122.0396 26.79768 +133.0314 61.436856 +137.0632 20.103093 +150.0352 18.327964 +165.0588 5.634665 +178.0298 40.109536 +193.0501 100 + +# SampleName = Esculin +# InChI = InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 +# InChIKey = XHCADAYNFIFUHF-TVKJYDDYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5219079999960741 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.08723 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011010001000100110000001001001100011000011110011110001011110101001111000000000000000000000000000 +77.0405 3.617735 +85.03 2.19076 +89.0403 1.163562 +105.0351 3.22839 +123.0458 20.372578 +133.0304 15.931446 +135.0456 2.156855 +151.0405 4.273472 +179.0348 100 +180.0395 1.205663 +341.0872 8.040238 + +# SampleName = Isobutyryl coenzyme A +# InChI = InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 +# InChIKey = AEWHYWSPVRZHCT-NDZSKPAWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5202259999350645 +# MSLevel = MS2 +# IonizedPrecursorMass = 838.16487 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010011001001011011111011100111110011110111011101111100101111110111111111101111111111011111111111111111111000000000000000000000000000 +105.0771 2.830392 +136.0718 10.940321 +159.0689 2.183753 +229.1188 15.182541 +261.1516 2.88832 +312.0765 3.960663 +323.1171 2.012663 +331.1919 100 +393.2154 3.976829 +417.1769 4.329786 +428.0737 19.43958 +451.144 2.342719 +451.2027 2.664691 +838.3192 2.261889 + +# SampleName = gamma-Tocotrienol +# InChI = InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 +# InChIKey = OTXNTMVVOOBZCV-MUUNZHRXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5034160000150223 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.32626 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000000100000011010001001000110110100000001111001000010101011101011010010101101111000000000000000000000000000 +99.4891 17.359234 +100.487 9.884572 +121.0371 15.878378 +410.0829 39.695946 +411.0013 93.862613 +411.0768 100 + +# SampleName = L-Iditol +# InChI = InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 +# InChIKey = FBPFZTCFMRRESA-UNTFVMJOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5321679999781281 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07123 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001000011000001110000010000011010101000010000000000000000000000000000 +59.0149 12.365188 +71.015 35.324232 +73.0309 16.757679 +89.0242 13.129693 +101.0249 26.276451 +181.0712 100 + +# SampleName = N-6-(delta-2-Isopentenyl)adenosinehemihydrate +# InChI = InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = USVMJSALORZVDV-SDBHATRESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.528152000015325 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.15155 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111010111111011111111111000000000000000000000000000 +107.0363 9.174257 +133.0392 31.465347 +134.047 100 +202.1096 94.019802 +266.0897 16.09901 +334.1516 17.475248 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5291599999850405 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.04669 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +92.0255 6.685714 +107.0359 26.79803 +134.0467 100 + +# SampleName = 6-(gamma,gamma-Dimethylallylamino)purine +# InChI = InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8H,4H2,1-2H3,(H,11,12,13,14,15) +# InChIKey = XVVUABVHOSCDJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5294160000346437 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.10929 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010000000000000000000000011111110010000000000001011110001000000100010011110000000000100011000100000111101011010110101000000000000000000000000000 +106.0283 6.717047 +107.0365 10.450942 +117.02 7.611497 +132.0315 24.838949 +133.0388 76.300793 +134.0466 100 +164.8366 76.313181 +166.8334 25.619425 +201.8021 40.15114 +202.1093 83.002973 + +# SampleName = (-)-Shikimic acid +# InChI = InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 +# InChIKey = JXOHGGNKMLTUBP-HSUXUTPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5274200000258134 +# MSLevel = MS2 +# IonizedPrecursorMass = 173.04502 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011000000000000000001000100000000000011100000001000010000000100000000001001100011000000110010010001010110101000111000000000000000000000000000 +73.0301 28.726143 +83.05 15.21083 +93.0348 100 +99.045 12.609854 +111.0439 32.614292 +137.0236 25.623613 +155.0348 16.089658 +173.045 36.435863 + +# SampleName = Calciferol +# InChI = InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 +# InChIKey = MECHNRXZTMCUDQ-FWTXJDITSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5079719999798726 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.347 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +87.9997 4.365424 +90.5064 17.930038 +90.5253 3.746748 +91.5027 7.357618 +98.5079 8.927436 +99.5113 100 +100.0137 3.795895 +100.5083 40.213935 +101.0111 3.246603 +101.5049 4.530211 +111.02 38.103498 +112.0184 13.021104 +113.0165 4.168835 +121.0656 3.46632 +148.0521 8.85516 +163.0787 3.625325 +191.0712 12.017924 +207.0435 3.125181 +207.0688 4.160162 +326.9312 3.35357 +341.0021 4.972535 +341.802 3.784331 +356.034 3.315987 +356.7647 4.021393 +356.8112 3.506794 +397.1271 3.029777 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5163120000020172 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.11332 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +84.0807 100 +130.0865 32.269939 +147.1133 8.828221 + +# SampleName = Baclofen +# InChI = InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) +# InChIKey = KPYSYYIEGFHWSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5303039999944303 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.04785 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101001001100000000100110010000100000000011001000011010001100001000101101111111011111000000000000000000000000000 +103.0551 8.785714 +139.032 78.035714 +151.0319 36.646825 +183.022 9.644841 +195.0203 5.628968 +195.817 7.959325 +197.8098 10.277778 +212.0479 100 + +# SampleName = L-Methionine sulfone +# InChI = InChI=1/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = UCUNFLYVYCGDHP-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5251679999958014 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.04868 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001001100101100000100000100000001001010101101010000001010000001100110100011101000111000101110000011100101111111110010000000000000000000000000000 +56.0507 53.702538 +136.0432 100 +182.0487 84.917139 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.03954 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +105.0361 5.310498 +119.0518 11.702809 +131.0519 13.415476 +133.0311 17.925086 +147.0471 11.276491 +175.0395 100 +175.3709 9.206506 + +# SampleName = 1-Aminocyclopropane-1-carboxylate +# InChI = InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) +# InChIKey = PAJPWUMXBYXFCZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5224639999994452 +# MSLevel = MS2 +# IonizedPrecursorMass = 100.03988 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000001000000000001000000000000000001000001100010000000010000001100000100011001000010100000100000001101100111111010011000000000000000000000000000 +99.9251 13.079911 +100.0399 100 + +# SampleName = 16-Hydroxyhexadecanoic acid +# InChI = InChI=1/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/f/h18H +# InChIKey = UGAGPNKCDRTDHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5388839999795891 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.22733 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100000001100000000000010000100100000100001001011011000001100000011000001110101000010000000000000000000000000000 +84.9378 8.819777 +128.93 7.233652 +271.2273 100 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5278959999941435 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.08895 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +107.0358 12.789992 +134.0467 100 +266.089 15.928734 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07113 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.0658 100 +116.0711 44.742857 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5305280000129642 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.06167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +72.0108 5.199454 +80.0388 8.152063 +81.0462 7.831572 +93.0461 44.698261 +108.0567 4.909649 +110.0719 12.233208 +136.051 8.687351 +137.0352 31.053529 +154.0617 100 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5326560000185054 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.08682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +84.083 1.129762 +130.0868 100 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.53259200001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 164.07117 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +72.0099 25.250275 +91.0555 5.346535 +103.0554 40.044004 +147.0448 100 +164.0712 91.694169 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5291599999850405 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.04669 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +64.0102 6.907013 +65.0154 37.730496 +68.027 8.325453 +90.0129 8.951931 +92.0258 74.783294 +106.0312 6.44602 +107.0373 100 +134.0467 78.368794 + +# SampleName = N,N-Dimethylglycine +# InChI = InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) +# InChIKey = FFDGPVCHZBVARC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100010000000100100000011001000001000001100000000110001111111110010000000000000000000000000000 +58.0661 67.110951 +104.0711 100 + +# SampleName = URACIL +# InChI = InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) +# InChIKey = ISAKRJDGNUQOIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5213679999940268 +# MSLevel = MS2 +# IonizedPrecursorMass = 111.01948 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010010001001100001100010000010100111000001000001101011111000000000000000000000000000 +111.0195 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5316240000183825 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08207 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.0255 41.215444 +116.0504 94.836646 +142.0658 28.169979 +159.0926 20.872744 +203.0821 100 + +# SampleName = D-(+)-Galacturonic acid +# InChI = InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1/f/h10H +# InChIKey = AEMOLEFTQBMNLQ-YMDCURPLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5266599999913524 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.03485 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010100101000111000000000000000000000000000 +59.0154 39.615202 +71.0147 94.774347 +72.9936 100 +73.0306 26.64133 +85.0297 66.31829 +89.0245 32.921615 +95.0132 11.159145 +101.0242 34.394299 +103.0036 27.52019 +113.0243 91.211401 +131.0351 24.589074 +133.0132 14.498812 +193.0349 58.812352 + +# SampleName = NICOTINIC ACID +# InChI = InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +# InChIKey = PVNIIMVLHYAWGP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5223999999941498 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.02423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000110000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +78.0353 100 +122.0242 37.623143 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.03954 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +65.0044 19.744475 +77.0404 35.888582 +89.0401 50.529466 +91.0192 11.517035 +93.0346 17.426335 +105.0348 33.977901 +119.05 100 +131.0497 14.684622 +133.0287 47.674954 +147.0445 23.641805 +175.0395 16.896869 + +# SampleName = 2-METHYLLACTIC ACID +# InChI = InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) +# InChIKey = BWLBGMIXKSTLSX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999839247 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.03954 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000000000000000000000000000100000000001001000010000000100000010010010100101100010000000000000000000000000000 +57.0356 7.541667 +85.0273 1.069583 +103.0395 100 +103.2074 1.031667 +103.293 1.052917 +103.7494 1.217083 +103.8393 1.075 + +# SampleName = N,N-Dimethylglycine +# InChI = InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) +# InChIKey = FFDGPVCHZBVARC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100010000000100100000011001000001000001100000000110001111111110010000000000000000000000000000 +58.0677 100 +104.0711 14.385704 + +# SampleName = 3-FORMYLINDOLE +# InChI = InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +# InChIKey = OLNJUISKUQQNIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5278440000040518 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.04496 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000000000000110010000000000010000001000101100101000011111000000000000000000000000000 +65.9998 7.527347 +114.0349 15.110204 +115.042 93.632653 +116.0507 21.804082 +117.0346 5.311837 +126.0354 29.314286 +142.0314 9.322449 +144.045 100 + +# SampleName = Cytidine-5'-diphosphate +# InChI = InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = ZWIADYZPOWUWEW-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5224399999974594 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.02598 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100111110110010101111011111010111000000000000000000000000000 +105.0615 10.145777 +387.1482 43.637602 +404.1728 100 + +# SampleName = 1-Methylnicotinamide +# InChI = InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 +# InChIKey = LDHMAVIPBRSVRG-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.07146 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000100000000000000010000000001001010000100000011000110000000000010100001010110001000010000010100101000101100001110111111000000000000000000000000000 +65.0396 21.276151 +67.0538 11.349372 +78.0349 46.087866 +79.0422 29.288703 +92.0505 51.087866 +93.0583 28.221757 +94.0662 100 +96.0446 10.926778 +137.0715 26.108787 + +# SampleName = 3-(Methylsulfinyl)propylglucosinolate +# InChI = InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24u/m1/s1/f/h18H +# InChIKey = PHYYADMVYQURSX-GEINXPCQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = 0.5231279999406979 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.99644 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +170.0009 14.404793 +219.9893 25.853087 +246.0134 17.361292 +382.0433 100 +461.9964 23.61292 + +# SampleName = P-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = FJKROLUGYXJWQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5199480000328549 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.03949 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +57.9624 5.771878 +90.5458 8.043265 +97.9979 27.885939 +99.0062 100 +99.5551 29.228122 +100.5533 11.091445 +111.068 11.794494 +112.0676 6.396264 +117.0255 4.004425 +139.0395 4.17355 + +# SampleName = 4-Pyridoxate +# InChI = InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) +# InChIKey = HXACOUQIXZGNBF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5262319999985721 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.06096 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000010100010110000000000100110000000101001100010000011110011010001011111101111111000000000000000000000000000 +65.0396 88.293839 +92.0497 42.843602 +110.0609 11.838863 +120.045 24.64455 +122.0239 13.524487 +148.0396 100 + +# SampleName = 3,4-DIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ +# InChIKey = HJBWJAPEBGSQPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100000000000110011010011010100101101111000000000000000000000000000 +77.0386 5.341491 +79.0542 3.138873 +89.0387 5.961867 +90.0471 2.539841 +91.0545 16.291975 +91.1051 3.635458 +102.0468 5.630336 +103.0544 6.296244 +105.0338 7.670746 +105.0697 3.629767 +117.0338 4.095048 +118.0421 5.542117 +119.0497 13.624075 +119.1074 2.155663 +120.0575 6.260672 +132.0576 13.787706 +132.1183 2.401821 +133.0291 10.425441 +133.0652 3.5572 +133.09 2.009106 +147.0451 6.835515 +148.0528 23.69095 +148.1164 4.241605 +160.0527 5.014229 +163.0762 41.334661 +163.1436 6.80848 +176.0474 5.694365 +191.0708 100 +191.1438 16.9465 +191.2843 2.334946 + +# SampleName = 3,4-DIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ +# InChIKey = HJBWJAPEBGSQPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100000000000110011010011010100101101111000000000000000000000000000 +77.0389 4.883914 +79.0545 2.512023 +89.0388 4.18325 +90.0465 2.118574 +91.0544 12.048093 +91.1048 2.276949 +102.0466 3.931177 +103.0546 5.878939 +105.0338 5.779436 +105.0704 3.088308 +117.0338 2.874793 +118.0418 4.150083 +119.0496 10.688226 +120.0574 5.534826 +132.0575 10.630182 +133.0289 8.457711 +133.065 2.95398 +147.0449 5.364842 +148.0525 18.441128 +148.1167 2.887645 +160.053 4.415423 +163.0759 31.604478 +163.1437 5.373134 +176.0477 5.580431 +191.0701 100 +191.1441 19.655887 +191.2828 5.26534 +192.0748 4.527363 +209.0814 3.975124 + +# SampleName = kaempferol-3-O-robinoside-7-O-rhamnoside +# InChI = InChI=1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 +# InChIKey = PEFASEPMJYRQBW-HKWQTAEVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +85.0222 4.781502 +129.0536 3.222222 +287.0577 100 +287.1465 14.090627 +288.0608 2.594041 +433.1183 15.487275 + +# SampleName = CITRACONIC ACID +# InChI = InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H +# InChIKey = HNEGQIOMVPPMNR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226720000166551 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.01881 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +85.0291 100 +129.0188 16.070704 + +# SampleName = 2'-Deoxycytidine-5'-diphosphate +# InChI = InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 +# InChIKey = FTDHDKPUHBLBTL-SHYZEUOFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5209400000012465 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.01547 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000010001000010000001001001111010010100011110001111001010100111100001011110101111111100111110110010101111011111010111000000000000000000000000000 +78.9597 100 +96.9693 7.330097 +158.9249 54.638619 +162.8948 4.394822 +256.9616 11.089536 +274.9731 7.626753 +368.003 13.516721 +386.0155 83.764833 + +# SampleName = Pyridoxamine +# InChI = InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 +# InChIKey = NHZMQXZHNVQTQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5316240000183825 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.08207 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000101000001100010110100000001100110000000110001101010000011100111000101111011111111111000000000000000000000000000 +107.0363 6.976938 +108.0441 28.31342 +121.0527 34.481801 +122.0598 32.884134 +135.0582 8.437066 +137.0712 23.881634 +138.056 12.671575 +147.0544 11.046124 +150.0559 18.1995 +151.0086 6.205891 +166.8352 24.451236 +167.0821 100 + +# SampleName = D-Glucosamine-6-phosphate +# InChI = InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 +# InChIKey = XHMJOUIAFHJHBW-UKFBFLRUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5270379999728902 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.0379 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000001000011100010110001000100100100000000011101100111100011110010010101111011111010111000000000000000000000000000 +78.9596 68.985048 +96.9694 100 +199.0013 11.406887 +258.0379 24.603534 + +# SampleName = PARA NITRO PHENOL +# InChI = InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H +# InChIKey = BTJIUGUIPKRLHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5209800000329778 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.03474 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000000000000000100000001000000000010000010010101100100101100100011010101010001111011111000000000000000000000000000 +93.0356 9.915587 +98.9637 100 +99.5112 10.229682 +123.0336 21.240675 +140.0347 7.212407 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5284180000444394 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.05528 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +78.9598 100 +96.9698 37.891859 +134.047 29.860267 +346.0553 66.767922 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5270679999966887 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.10281 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +170.0597 6.745002 +182.0478 5.33497 +196.063 4.477376 +197.0711 68.660119 +198.0789 100 +213.1028 35.601543 + +# SampleName = Adenosine 5'-diphosphate +# InChI = InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = XTWYTFMLZFPYCI-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.518940000006296 +# MSLevel = MS2 +# IonizedPrecursorMass = 426.02162 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011110011001100110100001001110111100111101111110111010101111011111011111000000000000000000000000000 +78.9597 100 +134.0468 66.797477 +158.9248 75.935529 +426.0216 95.543097 + +# SampleName = S-Carboxymethylcysteine +# InChI = InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H +# InChIKey = GBFLZEXEOZUWRN-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5252320000295185 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.03303 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000000011001000011000101110000010100101111111010010000000000000000000000000000 +61.0127 26.049595 +74.008 20.586791 +88.0238 27.633194 +89.0066 100 +117.0023 27.719126 +134.0294 31.708814 +163.0085 73.618954 +180.033 29.450037 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5243079999672773 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.09879 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +81.0466 14.431303 +93.0458 11.142426 +110.0725 100 +154.0623 79.290388 +163.1012 11.011575 +225.0196 17.710116 +225.0988 72.294917 + +# SampleName = 2'-Deoxyadenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 +# InChIKey = KHWCHTKSEGGWEX-RRKCRQDMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5237980000174502 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.06037 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000000001000010010001001001010110011100011010001110011011100111100001001110111111111101011110111010101111011111011111000000000000000000000000000 +78.9595 100 +96.9692 29.146251 +134.0469 76.985895 +176.9959 15.523385 +195.0064 35.18931 +330.0604 68.78248 + +# SampleName = 2-Aminoethylphosphonate +# InChI = InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H +# InChIKey = QQVDJLLNRSOCEL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.523745999984726 +# MSLevel = MS2 +# IonizedPrecursorMass = 124.01638 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001000000000000101000001000000100101010100001100000100010101000111000001100000011100101011011010010000000000000000000000000000 +78.9595 77.777778 +79.9672 5.506536 +106.9891 8.169935 +124.0164 100 + +# SampleName = 2'-Deoxycytidine +# InChI = InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 +# InChIKey = CKTSBUTUHBMZGZ-SHYZEUOFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5298960000175157 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0828 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101111011111010111000000000000000000000000000 +66.0362 15.486433 +93.0472 100 +135.0583 15.232738 +209.9796 11.967792 +226.0144 14.251048 +226.0828 23.990735 + +# SampleName = Pralidoxime +# InChI = InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1 +# InChIKey = JBKPUQTUERUYQE-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.07146 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000100000000000001000001010001100100000100000001100111001000000000100000010110100000000000010000100000101100001010110111000000000000000000000000000 +65.0385 10.13245 +66.0465 14.834437 +67.0419 6.001892 +78.0336 14.758751 +79.0409 1.648061 +92.0491 34.0965 +93.0568 100 +96.0438 2.960265 +110.0587 6.606433 +119.06 45.042573 +120.0673 2.082308 +137.0715 1.555345 + +# SampleName = Eriodictyol-7-O-glucoside +# InChI = InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = RAFHNDRXYHOLSH-SFTVRKLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5224760000146489 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.12401 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +117.0346 5.525 +135.0457 6.645 +145.0306 8.74 +153.0199 61.75 +163.0404 38.675 +179.0356 3.711 +289.0715 100 +451.124 3.181 + +# SampleName = 2'-Deoxyinosine 5'-monophosphate +# InChI = InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1 +# InChIKey = PHNGFPPXDJJADG-RRKCRQDMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.529386000039267 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.04438 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000000001000010010001001001010110010100011010011110011011100111110001001110111111111100011110111010101011011111011111000000000000000000000000000 +78.9597 100 +92.0257 29.488079 +96.9697 32.1669 +135.0308 94.950912 +176.9956 16.41655 +195.0058 47.69986 +331.0444 67.496494 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5257759999892642 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.04387 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0427 9.309387 +92.0543 12.278716 +131.0662 43.958419 +175.0384 66.704405 +202.0439 100 +202.401 13.452038 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5245159999844873 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.07772 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +81.0464 22.002089 +109.0402 100 +110.0367 9.213092 +152.045 10.226323 +242.0777 41.12117 + +# SampleName = Cytidine-3',5'-cyclicmonophosphate +# InChI = InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1/f/h15H,10H2 +# InChIKey = WCPTXJJVVDAEMW-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5203540000593421 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.03349 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000110000001001000000001000010000001001001111010011100011110011111011001100110100001011110101100111100111110110110101111111111010111000000000000000000000000000 +67.0318 6.331853 +78.9602 99.778024 +96.9704 20.776915 +110.0364 70.172031 +134.9858 5.138735 +192.9921 7.081021 +304.0335 100 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5305280000129642 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.06167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +88.0423 100 +130.0617 5.073061 + +# SampleName = D-(+)-Malic acid +# InChI = InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1/f/h6,8H +# InChIKey = BJEPYKJPYRNKOW-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5272919999868009 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.01372 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000011000000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +71.0146 34.848827 +72.9935 12.9287 +89.0249 5.94991 +115.0028 100 +133.0137 53.034747 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 265 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +81.0454 17.589833 +122.0714 100 +144.0489 31.609699 +265.1123 5.752264 + +# SampleName = Cytidine 5'-diphosphocholine +# InChI = InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 +# InChIKey = RZZPDXZPRHQOCG-OJAKKHQRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5249120000030416 +# MSLevel = MS2 +# IonizedPrecursorMass = 487.09953 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000110000001001100011001000010000001001011111010010110011111011111101000100111100111111110101100111100111111110011111111011111110111000000000000000000000000000 +78.9602 66.993675 +96.9698 22.770105 +110.0359 32.180199 +110.9853 12.801084 +122.9853 25.145218 +304.0353 55.77643 +336.0625 15.748031 +428.0264 100 +487.0995 20.020653 + +# SampleName = DL-alpha,epsilon-Diaminopimelic acid +# InChI = InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H +# InChIKey = GMKMEZVLHJARHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5309280000176386 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.08755 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000010000100110100011100100111111010010000000000000000000000000000 +111.046 12.44796 +127.0871 9.17985 +128.0717 38.996669 +171.0763 18.405495 +189.0876 100 + +# SampleName = Arabinose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1 +# InChIKey = PPQRONHOSHZGFQ-WDCZJNDASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5279420000192658 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.01135 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +78.9593 77.019983 +96.9692 100 +138.9789 14.832754 +229.0114 10.091225 + +# SampleName = D-Erythrose-4-phosphate +# InChI = InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1 +# InChIKey = NGHMDNPXVRFFGS-IUYQGCFVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.523258000015403 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.00079 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011000000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +78.9602 71.686461 +96.9703 100 +138.98 8.527316 +154.9088 3.219952 +199.0008 3.300713 + +# SampleName = beta-Alanine +# InChI = InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +# InChIKey = UCMIRNVEIXFBKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5255359999978282 +# MSLevel = MS2 +# IonizedPrecursorMass = 90.05548 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001000000100100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +90.0555 100 +99.5073 14.42069 +111.0144 9.537931 + +# SampleName = DL-threo-beta-Methylaspartic acid +# InChI = InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/f/h7,9H +# InChIKey = LXRUAYBIUSUULX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.521768000027123 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.04536 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000001000000000010100000000000000100000000011001000010000100110000010100100101111110010000000000000000000000000000 +85.0295 30.063291 +102.056 81.962025 +129.0185 12.269439 +146.0454 100 + +# SampleName = Gibberellin A4 +# InChI = InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 +# InChIKey = RSQSQJNRHICNNH-NFMPGMCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.527868000062881 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.15457 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011001000100010100001001111011000110110010111001010110101100111000000000000000000000000000 +73.0315 5.386897 +213.131 16.645996 +225.1675 15.669992 +243.1787 19.406848 +257.1217 17.735239 +269.1581 14.464815 +287.1693 16.249663 +313.1489 7.101645 +331.1546 100 +331.6105 6.082502 + +# SampleName = DL-6,8-Thioctic acid +# InChI = InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H +# InChIKey = AGBQKNBQESQNJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5256880000104047 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.03572 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000010000000000000000000001000000000000000000000000000000100000000000001010000101100001000000010000000100000101001101011001000011100000001001001110101000011000000000000000000000000000 +63.945 14.121951 +64.953 25.601626 +93.0699 16.509485 +127.0568 27.452575 +159.0464 5.176152 +171.0457 100 +205.0357 6.03523 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5226040000252397 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09271 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +123.0098 11.178265 +271.0619 100 +447.0927 10.242135 + +# SampleName = Fructose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6u/m1/s1/f/h11-12H +# InChIKey = BGWGXPAPYGQALX-VRPWFDPXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226259999631111 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02192 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +78.9595 48.987976 +96.9693 100 +259.0219 11.553106 + +# SampleName = DL-beta-Hydroxybutyric acid +# InChI = InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) +# InChIKey = WHBMMWSBFZVSSR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999839247 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.03954 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100100000001001000011000000100000010000010110101100010000000000000000000000000000 +59.0141 51.907131 +103.0395 100 + +# SampleName = 3 3' 4' 5-tetrahydroxy-7-methoxyflavone +# InChI = InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 +# InChIKey = JGUZGNYPMHHYRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5212760000290473 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0661 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +123.0441 13.39518 +137.0237 10.590565 +167.0326 11.021609 +179.0326 6.251838 +200.0447 5.510804 +207.0297 8.563186 +208.0346 8.590338 +209.0301 15.352415 +224.0638 5.204209 +225.0621 6.974771 +243.0635 6.791492 +274.0461 10.388053 +283.0449 5.274352 +302.0388 6.463401 +317.0661 100 + +# SampleName = Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-GASJEMHNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226259999631111 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02192 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +78.9597 50.535373 +96.9693 100 +138.9792 6.310389 +259.0219 13.951562 + +# SampleName = D-Ribose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 +# InChIKey = KTVPXOYAKDPRHY-SOOFDHNKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5279420000192658 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.01135 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +78.9596 67.769161 +96.9695 100 +138.9801 12.99042 +229.0114 13.914234 + +# SampleName = D-Ribulose-5-phosphate +# InChI = InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1/f/h10-11H +# InChIKey = FNZLKVNUWIIPSJ-UHNVWZDZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5279420000192658 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.01135 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101010111000101110000010100011110101000010000000000000000000000000000 +78.959 81.122227 +96.9677 100 +229.0114 20.604611 + +# SampleName = N-GLYCYLGLYCINE +# InChI = InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +# InChIKey = YMAWOPBAYDPSLA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5261159999747633 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.04569 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001001011000001100100010100101111111010010000000000000000000000000000 +74.0255 60.51054 +87.0562 68.845484 +129.8701 14.7573 +130.8789 9.290273 +131.0457 100 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.526463999904081 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.14416 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +74.0261 7.376797 +99.0567 7.705339 +128.0355 31.832649 +143.0465 46.740246 +160.0079 12.843943 +179.0465 12.905544 +210.0891 11.704312 +254.0793 16.99692 +272.0905 31.190965 +288.0674 5.816222 +304.0622 9.301848 +306.0781 72.843943 +338.0514 9.286448 +611.1442 100 + +# SampleName = Riboflavin-5'-monophosphate +# InChI = InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 +# InChIKey = FVTCRASFADXXNN-SCRDCRAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 6.661118000010902 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.104 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000110000100001000011000000000000001001001011110000100011110010110111011100110100001011110101110111001111110111110111011111111111111000000000000000000000000000 +78.9612 32.444314 +96.9706 100 +242.0826 9.59408 +454.089 15.679953 +455.1043 24.355217 + +# SampleName = GUANINE +# InChI = InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +# InChIKey = UYTPUPDQBNUYGX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5237800000088555 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.04161 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010000000010011110010001100010000001011110001100010101010100111000101100001110011111000000000000000000000000000 +66.01 10.775532 +108.02 18.700164 +133.0153 100 +150.0416 56.963408 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5399039998792432 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.39597 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +113.0251 11.607681 +193.0363 9.457229 +351.0586 21.72671 +821.396 100 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5183600000009392 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.17135 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.0612 100 +579.1713 11.631098 + +# SampleName = Guanosine-3',5'-cyclic monophosphate +# InChI = InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 +# InChIKey = ZOOGRGPOEVQQDX-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.528354000039144 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.03963 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000010001000010010001001001011110010100011110011110011001100110100001011110101100111101011110111110101111011111011111000000000000000000000000000 +78.9604 48.247703 +96.9707 6.28445 +107.0371 5.461041 +108.0212 12.589316 +133.0162 60.190541 +150.0426 100 +344.0396 94.181694 + +# SampleName = Guanosine 5'-diphosphate-D-mannose +# InChI = InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1/f/h19,29,31H,17H2 +# InChIKey = MVMSCBBUIHUTGJ-GDJBGNAASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5269799999041425 +# MSLevel = MS2 +# IonizedPrecursorMass = 604.06935 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000011001000010010001001001011110111100011110011110011001100110100001011111101100111101111110111110101111111111011111000000000000000000000000000 +78.9602 42.010685 +150.0425 17.081107 +158.9259 31.777562 +344.042 14.55561 +424.0085 22.059252 +442.0185 19.116076 +604.0693 100 + +# SampleName = Indole-3-acetaldehyde +# InChI = InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 +# InChIKey = WHOOUMGHGSPMGR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5279080000093472 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.06061 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010001000000100000000110010000001000010000001000101100111000011111000000000000000000000000000 +128.05 51.952611 +130.0656 57.174199 +158.0606 100 + +# SampleName = Guanosine 5'-diphospho-beta-L-fucose +# InChI = InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1/f/h19,28,30H,17H2 +# InChIKey = LQEBEXMHBLQMDB-JGQUBWHWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5223599999908402 +# MSLevel = MS2 +# IonizedPrecursorMass = 588.07444 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000011001000010010001001001011110011100011110011110011001100110100001011111101100111101111110111110101111111111111111000000000000000000000000000 +78.9599 50.345168 +150.0423 22.140039 +158.9255 36.439842 +272.9583 6.887327 +304.9841 7.315089 +344.0403 19.378698 +362.0523 11.941568 +424.0078 19.79783 +442.0175 30.411736 +588.0745 100 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5225280000047405 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.05553 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +128.0507 17.311899 +130.0664 100 +143.8976 8.85608 +174.0555 38.8014 + +# SampleName = Luteolin-6-C-glucoside +# InChI = InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 +# InChIKey = ODBRNZZJSYPIDI-VJXVFPJBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5225399999631009 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10836 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +165.0206 29.207756 +299.0578 100 +325.0733 21.279778 +329.0685 65.207756 +339.0889 16.454294 +353.0686 35.058172 +383.0782 19.301939 +395.0799 18.221607 +413.0903 16.537396 +431.1002 19.479224 +449.1084 40.747922 + +# SampleName = Isobutyryl coenzyme A +# InChI = InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 +# InChIKey = AEWHYWSPVRZHCT-NDZSKPAWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5277739999201003 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.14927 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010011001001011011111011100111110011110111011101111100101111110111111111101111111111011111111111111111111000000000000000000000000000 +78.9599 13.548125 +134.0493 7.49716 +158.925 11.368284 +272.9576 6.742412 +328.0486 4.742737 +408.0113 20.094141 +409.1254 8.459666 +426.0205 11.697776 +489.0822 12.596981 +507.1028 5.177731 +756.1757 8.922253 +836.1493 100 + +# SampleName = Inosine-5'-diphosphate +# InChI = InChI=1/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h11,18-19,21H +# InChIKey = JPXZQMKKFWMMGK-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5245279999712693 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.00563 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001011110010100011110011110011001100110100001011110101100111101111110111010101111111111011111000000000000000000000000000 +78.9602 98.920114 +92.0267 6.584699 +96.9711 6.730419 +135.032 90.801457 +158.9256 87.93911 +272.9583 10.068957 +329.029 31.069477 +369.0252 7.469425 +408.9914 12.801197 +427.0056 100 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5225279999905297 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.05553 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +114.0555 100 + +# SampleName = Isobutyryl coenzyme A +# InChI = InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 +# InChIKey = AEWHYWSPVRZHCT-NDZSKPAWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5277739999201003 +# MSLevel = MS2 +# IonizedPrecursorMass = 836.14927 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010011001001011011111011100111110011110111011101111100101111110111111111101111111111011111111111111111111000000000000000000000000000 +78.9632 9.975826 +96.9738 3.544722 +134.0559 5.950846 +158.9269 19.170024 +270.9769 5.16116 +272.9516 7.993554 +272.9741 5.77357 +328.0481 21.571313 +339.095 4.794521 +346.0573 4.915391 +408.0158 100 +409.1296 20.016116 +410.4261 4.75423 +426.026 51.974214 +427.1433 4.43191 +471.0962 5.427075 +487.9832 5.088638 +489.0919 62.449637 +489.1806 3.662772 +507.1071 22.465753 +510.0907 4.967768 +701.0891 8.001612 +701.1203 6.970185 +738.1725 8.195004 +756.1838 44.681708 +756.2874 5.298147 +818.1687 9.717969 +836.1493 93.714746 +838.206 3.914182 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5179199999929551 +# MSLevel = MS2 +# IonizedPrecursorMass = 465.10327 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +71.0502 16.360601 +85.0294 21.483723 +111.0085 1.738314 +129.0549 7.782763 +137.0229 1.637104 +147.0648 1.286519 +153.0193 9.137104 +165.0183 3.229341 +179.0334 1.399207 +217.0511 2.919449 +245.0455 4.138147 +273.0395 4.402129 +290.0404 1.618322 +301.0339 1.15505 +319.0439 100 +320.0495 1.311561 +465.1033 1.726836 + +# SampleName = Isoguvacine +# InChI = InChI=1/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)/f/h8H +# InChIKey = KRVDMABBKYMBHG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5225279999905297 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.05553 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000001100000100010001100000011100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +97.0296 14.583687 +126.0555 100 + +# SampleName = Isonicotinate +# InChI = InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H +# InChIKey = TWBYWOBDOCUKOW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5223999999941498 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.02423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000101001000000000010100001000001000101101011111000000000000000000000000000 +78.0353 100 +122.0242 43.84069 + +# SampleName = Inosine-5'-monophosphate +# InChI = InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = GRSZFWQUAKGDAV-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5240059999209734 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.0393 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110010100011110011110011001100110110001001110111100111100011110111010101011011111011111000000000000000000000000000 +78.9602 100 +92.026 13.198624 +96.9704 49.641731 +135.0315 36.084838 +150.9805 5.577529 +211.0021 8.882201 +347.0393 63.943823 + +# SampleName = Leu-Leu-Tyr +# InChI = InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H +# InChIKey = UCNNZELZXFXXJQ-BZSNNMDCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5351559999553501 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.23421 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000100001000001010010000000010000011110101000011001100010000100111111010111110111111111111000000000000000000000000000 +119.0512 12.361905 +129.1039 29.02381 +180.0673 49.166667 +225.162 14.133333 +242.189 26.333333 +362.248 15.409524 +406.2342 100 + +# SampleName = Homocarnosine +# InChI = InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 +# InChIKey = CCLQKVKJOGVQLU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5343720000041685 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.11443 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001011110111000001110011000100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +81.0465 13.718239 +110.0723 100 +154.0617 76.189908 +239.1144 71.334844 + +# SampleName = L-Norleucine +# InChI = InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 +# InChIKey = LRQKBLKVPFOOQJ-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5326560000185054 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.08682 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101110100011001000010000000100000001100100111111110010000000000000000000000000000 +84.0828 1.319785 +130.0868 100 +130.2671 1.18475 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5225399999631009 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10836 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +71.0505 15.408852 +85.0296 21.44036 +121.029 1.063766 +129.0559 7.393098 +137.0244 2.91898 +147.0653 1.171043 +153.0202 5.52138 +165.0201 2.731433 +201.0552 1.852213 +229.0514 4.570893 +257.045 2.509377 +285.0439 1.299325 +287.057 8.019505 +303.0501 100 +304.0514 1.408102 +449.1084 1.739685 + +# SampleName = L-Methionine sulfone +# InChI = InChI=1/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = UCUNFLYVYCGDHP-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5228320000014719 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.03308 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001001100101100000100000100000001001010101101010000001010000001100110100011101000111000101110000011100101111111110010000000000000000000000000000 +63.964 12.089758 +78.9865 100 +180.0331 18.515969 + +# SampleName = Norvaline +# InChI = InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H +# InChIKey = SNDPXSYFESPGGJ-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5325919999989992 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07117 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001101100100011001000010000000100000001100100111111110010000000000000000000000000000 +115.9259 2.501896 +116.0712 100 + +# SampleName = L-Saccharopine +# InChI = InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 +# InChIKey = ZDGJAHTZVHVLOT-YUMQZZPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5176399999982095 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.13993 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001011011000101110100011100101111111010010000000000000000000000000000 +67.0551 2.347626 +84.0454 2.799447 +84.0811 100 +130.0867 27.183034 +195.1143 3.73444 +213.1243 22.452743 +231.1346 2.323651 +259.1291 14.195482 +277.1399 18.261872 + +# SampleName = L-beta-Homoserine +# InChI = InChI=1/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1/f/h7H +# InChIKey = BUZICZZQJDLXJN-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208520000081762 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.06604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000000011001000011000001100000010100101111111010010000000000000000000000000000 +60.0453 100 +84.045 34.316901 +102.0552 77.746479 +120.066 59.084507 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5325919999989992 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07117 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +116.0712 100 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5296880000003057 +# MSLevel = MS2 +# IonizedPrecursorMass = 173.10387 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +131.0817 100 +173.1039 17.72067 + +# SampleName = N,N-Dimethylglycine +# InChI = InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) +# InChIKey = FFDGPVCHZBVARC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5225279999905297 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.05553 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100010000000100100000011001000001000001100000000110001111111110010000000000000000000000000000 +102.0555 100 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.527148000003308 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05044 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.0258 100 +118.0504 65.57696 + +# SampleName = P-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = FJKROLUGYXJWQN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5280519999928401 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.02389 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +93.0341 100 +137.0239 25.592953 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5272119999801816 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.06609 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +92.0508 6.177132 +107.0385 14.315929 +108.0459 35.631196 +121.0541 18.684732 +122.0613 66.093853 +138.0564 21.50694 +150.0563 100 +162.8412 5.483807 +166.0502 26.245869 +168.0661 50.475876 + +# SampleName = Thymidine-5'-diphosphate +# InChI = InChI=1/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17,19H +# InChIKey = UJLXYODCHAELLY-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5265919999715152 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.01513 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001010010001000010000001001001110010010100011110001111001010100111100001001110101111111100111110110010101111111111110111000000000000000000000000000 +78.9596 100 +96.9692 10.881255 +125.0353 6.461538 +135.0469 5.183719 +158.9247 62.837939 +176.9341 7.017177 +176.9955 7.64003 +256.9636 12.307692 +274.9724 16.527259 +383.0056 10.866318 +401.0151 93.353249 + +# SampleName = N-Formyl-L-Methionine +# InChI = InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H +# InChIKey = PYUSHNKNPOHWEZ-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5282119999776569 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.03816 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001000010101101010000000010000011100111100011001000010000101100000011100101111111110010000000000000000000000000000 +84.0466 20.76661 +98.025 77.623509 +128.0352 81.65247 +176.0382 100 + +# SampleName = PARA NITRO PHENOL +# InChI = InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H +# InChIKey = BTJIUGUIPKRLHP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5270199999927172 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.01914 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000000000000000000100000001000000000010000010010101100100101100100011010101010001111011111000000000000000000000000000 +92.0285 5.895541 +108.0228 57.299363 +138.0191 100 +138.3134 9.602548 + +# SampleName = Nicotinic acid mono nucleotide +# InChI = InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1 +# InChIKey = JOUIQRNQJGXQDC-ZYUZMQFOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.521658000025127 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.03282 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001100001001000010010001001001000000010100011110011110001000100110100001001111101100111100111110011010101011111111011111000000000000000000000000000 +78.9595 100 +79.1067 1.12412 +79.5203 1.074102 +80.0509 2.686921 +96.9693 61.652464 +97.6608 1.13857 +138.9784 15.561319 +150.977 3.462393 +162.9771 1.224157 +192.9897 16.376436 +210.9994 9.359022 +290.0424 52.278622 +334.0328 1.740645 + +# SampleName = O-Phosphoserine +# InChI = InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 +# InChIKey = BZQFBWGGLXLEPQ-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5276059999914651 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.00112 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001000000000000001000011000010000001010100101100000000011101000110000101110000010100101111111010010000000000000000000000000000 +78.9598 46.932792 +96.9693 100 +184.0011 8.786649 + +# SampleName = 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID +# InChI = InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ +# InChIKey = NGSWKAQJJWESNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5198840000275595 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.05514 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +65.0396 6.725088 +77.0391 2.123185 +91.0544 48.2891 +119.0497 51.343682 +147.0438 100 +165.0551 4.056084 + +# SampleName = 4-Nitrophenyl phosphate +# InChI = InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H +# InChIKey = XZKIHKMTEMTJQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5275419999861697 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.98547 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000010000001000001110000000000000000000000100000001000100000110000010010101100110101100110011010101010001111011111000000000000000000000000000 +78.959 100 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5080959999759216 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.41157 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +149.1348 2.203462 +189.1639 2.17188 +217.1602 2.113878 +407.3314 3.446705 +435.3259 4.054054 +453.3358 100 +471.3469 7.883389 +647.3802 13.662314 +823.4116 11.41816 + +# SampleName = (S)-(+)-2-(anilinomethyl)pyrrolidine +# InChI = InChI=1S/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2 +# InChIKey = MCHWKJRTMPIHRA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5154880000191042 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.13914 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100110000001100001000100010000001100000100110000011010101011000101001101101011010011101000000000000000000000000000 +84.0802 100 +177.1391 12.527978 + +# SampleName = 4-Nitrophenyl phosphate +# InChI = InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H +# InChIKey = XZKIHKMTEMTJQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5275419999861697 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.98547 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000010000001000001110000000000000000000000100000001000100000110000010010101100110101100110011010101010001111011111000000000000000000000000000 +78.9446 100 + +# SampleName = 3,4-DIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) +# InChIKey = YQUVCSBJEUQKSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226720000166551 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.01881 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +108.0218 14.606082 +109.0297 100 +153.0188 34.483973 + +# SampleName = Piperacillin +# InChI = InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 +# InChIKey = IVBHGBMCVLDMKU-GXNBUGAJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5332040000212146 +# MSLevel = MS2 +# IonizedPrecursorMass = 516.15531 +# NumPeaks = 6 +# MolecularFingerPrint = 000000010010000000100000000000000001100000000010000000000000000001000001011011101010110111110011110100001101011101011111111001101010100111111111111111001111111111111000000000000000000000000000 +71.9925 10.335204 +190.0334 9.303929 +233.0395 100 +270.1241 5.923015 +330.0934 52.044908 +516.1553 6.052927 + +# SampleName = rac-Glycerol 3-phosphoate +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1 +# InChIKey = AWUCVROLDVIAJX-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5286380000200097 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.00587 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +78.9597 100 +96.9699 7.874419 +171.0059 26.706977 + +# SampleName = SUCCINIC ACID +# InChI = InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +# InChIKey = KDYFGRWQOYBRFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226719999882334 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.01881 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +73.0296 100 +99.0086 11.352697 +117.0188 56.082988 + +# SampleName = Sebacate +# InChI = InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) +# InChIKey = CXMXRPHRNRROMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5330560000231799 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.1127 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +111.0821 6.48 +139.1134 100 +183.1038 52 +201.1127 94.153846 + +# SampleName = Thiamine +# InChI = InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 +# InChIKey = JZRWCGZRTZMZEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01741590926940262 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1045 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001010000101010110000000000000010000000001111011110100101000001011100010001100100010111110001010011100011100101001111101011110111111000000000000000000000000000 +147.069 100 +148.0706 68.879809 +233.0855 10.253093 +234.0926 20.519805 +264.1045 7.722165 + +# SampleName = Thiamine monophosphate +# InChI = InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 +# InChIKey = HZSAJDVWZRBGIF-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 171531.24144695466 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.06301 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000001010000100011100000000000000010001000001010011011100101100001010101000101100100010101110111010111101011110101011111101011111111111000000000000000000000000000 +78.9612 32.277937 +96.9714 100 +124.0252 8.932665 +147.069 14.80659 +222.0038 25.121777 +245.091 29.226361 +343.063 3.090974 + +# SampleName = 3-CYANOPYRIDINE +# InChI = InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H +# InChIKey = GZPHSAQLYPIAIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5258719999972072 +# MSLevel = MS2 +# IonizedPrecursorMass = 105.04525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000000000000000010000000000000000000000100000000000000010000101000001000001000011101000000000000000000000000000 +78.0352 37.834493 +105.0452 100 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5209800000329778 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.03474 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +66.0367 23.963345 +78.0356 100 +94.0309 47.468499 +122.0249 61.764032 +140.0347 54.616266 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5301039999778823 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.06173 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +82.0307 29.773357 +110.0247 100 +140.0354 12.401761 +152.035 19.582586 +200.0564 47.203652 +243.0617 61.6827 + +# SampleName = Uridine 5'-diphosphate +# InChI = InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = XCCTYIAWTASOJW-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5211480000184565 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.9944 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100111110110010101011111111010111000000000000000000000000000 +78.9599 100 +111.0196 43.330798 +158.9254 86.463878 +272.9578 15.376426 +305.0222 14.174905 +402.9944 88.136882 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5195819999812556 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.07088 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +136.065 83.78933 +348.0709 100 + +# SampleName = PYRIDOXINE +# InChI = InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 +# InChIKey = LXNHXLLTXMVWPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5207880000455134 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.08169 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000011100010110000000001100110000000100001101010000011100011010001011011101111111000000000000000000000000000 +134.0608 98.867422 +152.0709 100 +170.0817 28.887408 + +# SampleName = 4-METHYL-5-THIAZOLEETHANOL +# InChI = InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 +# InChIKey = BKAWJIRCKVUVED-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5190920000188726 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.04828 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001110000100000001000000010001100100010101100001000001000011100001001001001011100111011000000000000000000000000000 +112.0255 16.002273 +113.0325 77.954545 +126.0412 38.159091 +144.0483 100 + +# SampleName = trans-Cinnamate +# InChI = InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H +# InChIKey = WBYWAXJHAXSJNI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5234959999995681 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.04463 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000000000000100001000001000100101001111000000000000000000000000000 +102.9346 18.604366 +103.0548 100 +145.888 10.810645 +146.8973 56.647044 +147.0446 63.073338 + +# SampleName = PCP +# InChI = InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H +# InChIKey = IZUPBVBPLAPZRR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5270519999953649 +# MSLevel = MS2 +# IonizedPrecursorMass = 262.8392 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000010000000000001100000010000100011000001010000100001111000000000000000000000000000 +262.8392 100 + +# SampleName = Rosmarinic acid +# InChI = InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +# InChIKey = DOUMFZQKYFQNTF-MRXNPFEDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000000000000110000000001011100011000100110011110001010110101001111000000000000000000000000000 +72.9933 10.313112 +123.045 11.682975 +132.0216 4.165362 +133.0291 27.573386 +134.0354 4.975538 +135.0448 24.735812 +161.024 100 +161.2165 2.122309 +162.0276 6.044031 +179.035 17.945205 +197.0454 30.176125 +359.0767 34.970646 +360.0808 4.165362 + +# SampleName = 3,4-DIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ +# InChIKey = HJBWJAPEBGSQPR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100000000000110011010011010100101101111000000000000000000000000000 +65.0404 3.030115 +77.0406 35.858429 +78.0481 4.132257 +79.0561 12.777088 +89.0409 25.023285 +90.0486 17.773983 +91.0565 100 +91.1067 6.743247 +92.0638 10.221981 +94.044 3.106178 +102.0491 33.77833 +103.0568 28.67122 +104.0638 3.016144 +105.0363 47.516299 +105.0727 5.223533 +117.0365 26.265135 +118.0442 31.915554 +119.0523 74.961192 +119.1091 4.337162 +120.0601 23.781434 +122.0391 3.117044 +130.0449 4.340267 +131.0528 8.259857 +132.0606 55.215771 +132.1196 3.137224 +133.032 58.227259 +133.0674 5.339957 +133.0913 3.030115 +145.0331 3.222602 +147.0483 32.194971 +148.056 39.118286 +160.0557 3.75194 +163.0796 15.361689 + +# SampleName = Uridine 5'-diphospho-N-acetylglucosamine +# InChI = InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 +# InChIKey = LFTYTUAZOPRMMI-CFRASDGPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.523663999956625 +# MSLevel = MS2 +# IonizedPrecursorMass = 606.07377 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001111010110100011110011111001000100110100001011111101100111100111110110110101011111111110111000000000000000000000000000 +78.9605 45.773604 +96.971 12.731092 +111.0213 9.515571 +158.9266 42.634701 +176.9374 12.365299 +272.9599 23.640633 +282.0413 24.401878 +323.032 6.431043 +362.0084 8.62086 +384.9873 29.09046 +402.9982 8.660405 +606.0738 100 + +# SampleName = Uridine 5'-diphospho-D-glucose +# InChI = InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1/f/h16,26,28H +# InChIKey = HSCJRCZFDFQWRP-JZMIEXBBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5245679998324704 +# MSLevel = MS2 +# IonizedPrecursorMass = 565.04722 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001110010110100011110011111001000100110100001001111101100111100111110110110101111111111010111000000000000000000000000000 +78.9606 73.052764 +96.9708 45.508794 +111.0213 11.375628 +138.9813 5.970477 +150.9811 5.411432 +158.9265 22.741834 +211.0032 11.435302 +241.0141 20.354899 +272.9597 10.13191 +280.026 6.174623 +320.9821 6.102387 +323.0308 100 +384.9876 9.981156 +565.0472 88.285176 + +# SampleName = Uridine 5'-diphospho-N-acetylgalactosamine +# InChI = InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 +# InChIKey = LFTYTUAZOPRMMI-NESSUJCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.523663999956625 +# MSLevel = MS2 +# IonizedPrecursorMass = 606.07377 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001111010110100011110011111001000100110100001011111101100111100111110110110101011111111110111000000000000000000000000000 +78.9606 43.961927 +96.9706 14.794765 +158.9267 41.255205 +272.9594 20.951814 +282.0409 17.926829 +384.9871 25.261749 +402.9978 12.296252 +606.0738 100 + +# SampleName = Uridine 5'-diphospho-N-acetylgalactosamine +# InChI = InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 +# InChIKey = LFTYTUAZOPRMMI-NESSUJCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.523663999956625 +# MSLevel = MS2 +# IonizedPrecursorMass = 606.07377 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001111010110100011110011111001000100110100001011111101100111100111110110110101011111111110111000000000000000000000000000 +78.9601 76.287608 +96.9703 39.959204 +111.0202 29.388067 +158.9255 93.574707 +174.9803 10.305966 +176.9357 33.120857 +211.0011 5.650178 +260.9576 12.442631 +264.0282 9.994901 +272.9575 100 +282.0391 61.346252 +300.0496 11.616522 +305.0194 19.576747 +323.0296 22.99847 +362.0054 14.824069 +384.9845 72.565018 +402.9949 26.649669 +606.0738 6.098929 + +# SampleName = O-Acetyl-L-homoserine +# InChI = InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1/f/h9H +# InChIKey = FCXZBWSIAGGPCB-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5161680000185243 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0766 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010001101100010100011001000011000101110000011100101111111110010000000000000000000000000000 +56.0508 9.677419 +74.0241 24.834661 +74.0603 63.800783 +84.0448 18.572007 +102.0549 100 +120.0654 32.811446 +162.0766 18.153597 + +# SampleName = Uridine 5'-monophosphate +# InChI = InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DJJCXFVJDGTHFX-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5206259999681606 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.02807 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000001001000010000001001001111010010100011110011111001000100110100001011110101100111100111110110010101011111111010111000000000000000000000000000 +78.9604 100 +96.9705 65.362517 +111.0208 19.053352 +211.0024 11.269494 +323.0281 52.4487 + +# SampleName = 3-Hydroxypyridine +# InChI = InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H +# InChIKey = GRFNBEZIAWKNCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5202199999985169 +# MSLevel = MS2 +# IonizedPrecursorMass = 96.04491 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000010000000100001100000000010100011000001010001100011111000000000000000000000000000 +68.0503 11.392167 +78.0347 9.852468 +79.0412 2.184818 +96.0449 100 + +# SampleName = Uridine 5'-diphosphoglucuronic acid +# InChI = InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1/f/h16,24,27,29H +# InChIKey = HDYANYHVCAPMJV-LXQIFKJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5191239999930986 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.02649 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001110010010100011110011111001000100110100001001111101100111100111110110110101111111111010111000000000000000000000000000 +78.9602 56.370592 +96.9703 20.259481 +111.0203 30.156354 +158.9253 69.095143 +174.9807 3.26181 +192.9915 4.780439 +211.003 3.315037 +254.992 23.519627 +272.9568 16.799734 +290.9683 3.042249 +305.0202 11.199268 +323.0293 35.229541 +384.9875 14.140053 +402.9958 66.200931 +579.0265 100 + +# SampleName = Xanthine +# InChI = InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) +# InChIKey = LRFVTYWOQMYALW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5293680000022505 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.02562 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000010000000000010000000001010110010000010010011110010001100010010001001110011100010000010100111000101100001101011111000000000000000000000000000 +108.0203 58.276581 +151.0256 100 + +# SampleName = 3'-METHOXY-4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 +# InChIKey = IZQSVPBOUDKVDZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5267239999966478 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0505 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +107.0136 13.599386 +151.0038 16.270146 +300.0259 73.507291 +315.0505 100 + +# SampleName = apigenin-7-O-glucoside +# InChI = InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KMOUJOKENFFTPU-QNDFHXLGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5308400000103575 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.09784 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +107.0154 5.585223 +151.005 7.14338 +211.0423 6.786759 +239.0378 7.509144 +240.046 7.595099 +268.0391 100 +269.0494 34.747623 +431.0978 82.370154 + +# SampleName = alpha-D-Galactose-1-phosphate +# InChI = InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1/f/h11-12H +# InChIKey = HXXFSFRBOHSIMQ-FPRJBGLDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226260000199545 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02192 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +78.96 100 +96.9702 34.642646 +138.9801 7.17661 +241.0123 7.731837 +259.0219 39.391613 + +# SampleName = a-Aminoisobutyrate +# InChI = InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +# InChIKey = FUOOLUPWFVMBKG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5225279999905297 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.05553 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +102.0555 100 + +# SampleName = b-Guanidinopropionate +# InChI = InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h8H,5-6H2 +# InChIKey = KMXXSJLYVJEBHI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5305280000129642 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.06167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001000001100000100100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +88.0411 100 +130.0617 6.834665 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16+,17+/m1/s1 +# InChIKey = GDBQQVLCIARPGH-IKGGRYGDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5103039999880821 +# MSLevel = MS2 +# IonizedPrecursorMass = 427.30324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +409.297 12.118959 +427.3033 100 + +# SampleName = 5-Aminolevulinate +# InChI = InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) +# InChIKey = ZGXJTSGNIOSYLO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.527148000003308 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.05044 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100010000100010000000100000100011001001011000101100000011100111111111010010000000000000000000000000000 +112.039 22.385442 +130.0504 100 + +# SampleName = gamma-Linolenic acid +# InChI = InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-/f/h19H +# InChIKey = VZCCETWTMQHEPK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.534200000004148 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.21677 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +164.9045 3.370518 +233.2223 4.772908 +277.2168 100 + +# SampleName = 1-Decanoyl-2-hydroxy-sn-glycero-3-phosphocholine +# InChI = InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/p+1/t17-/m1/s1 +# InChIKey = SECPDKKEUKDCPG-QGZVFWFLSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.24638 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000001001010000000000110011101010000101010101101101110100011101011111000101111000011110011111111110010000000000000000000000000000 +60.0841 5.184429 +86.0998 52.126825 +98.9887 7.209229 +104.1107 78.841626 +125.0049 37.341077 +166.0693 6.209386 +184.0778 100 +229.1882 7.738189 +394.2469 12.597708 +412.2464 44.121802 + +# SampleName = 4-METHYL-5-THIAZOLEETHANOL +# InChI = InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 +# InChIKey = BKAWJIRCKVUVED-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5190920000188726 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.04828 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001110000100000001000000010001100100010101100001000001000011100001001001001011100111011000000000000000000000000000 +70.9965 14.39222 +72.0041 7.395462 +80.0504 8.045381 +85.0117 8.573744 +112.0225 57.512156 +113.0303 100 +126.0387 14.781199 +144.0483 6.887358 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5228000000272459 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.05011 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +89.0396 9.660124 +91.019 100 +117.0341 11.929153 +132.021 80.038296 +133.0291 79.894686 +135.0083 40.627094 +167.0494 9.990426 +169.0655 15.859263 +180.0575 40.636668 +182.0372 9.401628 +195.0444 53.51843 +196.0523 28.276687 +197.0598 12.245093 +208.0525 88.31977 +209.0606 20.167544 +223.0395 98.324557 +224.0475 50.263284 +225.0553 13.465773 +253.0501 46.127334 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5274199999689699 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.04502 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +117.0346 41.121203 +151.0032 12.214219 +269.045 100 + +# SampleName = Malvidin-3, 5-di-O-glucoside chloride +# InChI = InChI=1/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1/fC29H35O17/h32-33H/q+1 +# InChIKey = CILLXFBAACIQNS-BTXJZROQSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 655.18739 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +315.0507 5.268791 +331.0823 100 +493.1358 17.608854 +655.1874 27.803454 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5228000000272459 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.05011 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0212 13.658763 +132.0244 11.943282 +133.0321 10.51294 +135.0117 7.272586 +180.0617 5.462576 +195.0493 8.281419 +208.0573 11.794514 +209.0655 6.702309 +223.0453 12.18503 +224.0526 11.848753 +253.0501 100 +253.3113 8.752518 +253.448 19.913219 + +# SampleName = L-beta-Homophenylalanine +# InChI = InChI=1/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1/f/h12H +# InChIKey = OFVBLKINTLPEGH-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5153440000071896 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.10242 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000100000100000010000001100000000011001000011000000100001000101100111111011111000000000000000000000000000 +77.0398 5.762532 +91.0557 12.530668 +103.0558 21.020748 +115.056 16.280479 +117.0708 55.8534 +120.0807 100 +145.0673 11.240345 +163.0775 9.058004 +180.1024 16.053309 + +# SampleName = 1,2-BENZENEDIOL +# InChI = InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H +# InChIKey = YCIMNLLNPGFGHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5234319999942727 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.02898 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000010000000000001100010000000100011000001010000101001111000000000000000000000000000 +91.0189 3.001933 +108.0217 15.565815 +109.029 100 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5220399999643632 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.03994 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +64.9965 5.659783 +93.023 8.433644 +97.0178 7.368421 +119.0343 100 +164.9985 48.652732 +285.0399 42.205993 + +# SampleName = 3 5 7-trihydroxy-4'-methoxyflavone +# InChI = InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 +# InChIKey = SQFSKOYWJBQGKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5221039999696586 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.05559 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +63.0257 8.828295 +65.0048 5.880337 +83.0151 8.643399 +107.0147 18.46889 +108.0229 5.076348 +132.0225 9.032928 +151.0041 29.479589 +163.0042 8.151034 +164.0122 9.822375 +284.0333 95.221772 +299.0556 100 + +# SampleName = pelargonidin-3,5-di-O-glucoside +# InChI = InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O15/h30-31H/q+1 +# InChIKey = SLCKJKWFULXZBD-ZOTFFYTFSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 296575.0626439546 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15066 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +147.0095 17.389849 +239.0372 9.313999 +267.0312 34.690463 +268.0381 16.160067 +269.047 100 +430.0922 11.586726 +431.1004 65.086447 +593.1506 25.914668 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5220400000212067 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.03994 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +63.0246 2.016752 +65.0044 6.348871 +83.0138 5.522214 +105.0345 2.931537 +107.0139 14.508376 +121.0287 4.631464 +132.0204 6.09614 +133.0282 100 +143.0498 1.556446 +145.0287 1.498908 +147.0435 1.29716 +149.0236 5.216315 +151.0021 9.337218 +171.0441 1.841952 +174.03 1.099782 +175.0391 7.230153 +198.0315 1.774945 +199.0384 3.898034 +201.0176 2.771304 +215.0341 1.353241 +217.0483 1.27968 +285.0399 2.17917 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5220400000212067 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.03994 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0141 6.443089 +132.0227 5.992683 +133.0294 47.325203 +151.0033 9.260163 +175.0399 5.795122 +285.0399 100 + +# SampleName = 2-propenyl glucosinolate +# InChI = InChI=1/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1/f/h16H +# InChIKey = PHZOWSSBXJXFOR-HOQQJHGQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5271239999729005 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.02667 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000100001100000011000011101101100100101011100101001100000111100110111001000100101100000010000101100111000111110010010101011011101010111000000000000000000000000000 +74.9927 74.707332 +79.9592 12.510783 +95.9534 69.100431 +96.9612 100 +358.0267 82.624769 + +# SampleName = 3 3' 4' 5-tetrahydroxy-7-methoxyflavone +# InChI = InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 +# InChIKey = JGUZGNYPMHHYRK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5267239999966478 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0505 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +97.0305 13.18951 +121.0295 24.325023 +151.0019 9.921199 +164.8938 14.222969 +165.0185 69.90053 +193.0141 9.015631 +281.8761 9.373466 +300.0289 23.317401 +314.915 11.973905 +315.0505 100 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5253960000004554 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.07711 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +113.0248 12.406498 +175.0247 5.496789 +269.046 100 +445.0771 12.935399 + +# SampleName = Isookanin-7-glucoside +# InChI = InChI=1/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 +# InChIKey = DGGOLFCPSUVVHX-RTHJTPBESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5224760000146489 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.12401 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +79.018 2.599222 +89.0387 4.998703 +107.0152 3.050584 +107.0511 1.898833 +117.034 8.673152 +125.0236 3.501946 +135.0444 9.526589 +145.029 13.307393 +153.0179 38.625162 +163.0395 43.398184 +169.0645 1.594034 +179.0354 6.220493 +197.0577 4.322957 +225.0536 4.8262 +243.0645 2.010376 +253.0478 4.055772 +271.06 9.317769 +274.0475 2.652399 +288.0583 1.674449 +289.0696 100 +290.0739 1.85214 +451.124 1.180285 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5296399998542256 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.15575 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +268.0392 22.800609 +269.0467 100 +577.1558 73.105023 + +# SampleName = cyanidin-3-O-rutinoside +# InChI = InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1 +# InChIKey = USNPULRDBDVJAO-FXCAAIILSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 296575.06264395465 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15066 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +125.0251 5.400747 +147.009 6.589919 +255.0314 10.286248 +256.0382 5.615432 +283.0266 9.340386 +284.0339 74.859988 +285.042 47.311761 +299.057 5.425016 +593.1506 100 + +# SampleName = cyanidin-3-O-rutinoside +# InChI = InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1 +# InChIKey = USNPULRDBDVJAO-FXCAAIILSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 296575.06264395465 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15066 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +125.0253 5.446043 +147.0095 2.361511 +257.0472 2.001079 +283.0271 3.877698 +284.0344 100 +285.0423 56.223022 +299.0586 6.122302 +593.1506 2.035971 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5296399998542256 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.15575 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +268.0381 11.098858 +269.0453 100 +413.0872 1.509649 +577.1558 4.718393 + +# SampleName = Isorhamnetin-3-O-glucoside +# InChI = InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 +# InChIKey = CQLRUIIRRZYHHS-LFXZADKFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5301439999811919 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.10332 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.004 3.962872 +242.0237 3.484595 +243.0302 68.003094 +257.0467 29.599072 +270.0189 6.956298 +271.0255 76.318164 +285.0414 66.378755 +286.0503 21.632074 +299.0214 25.667139 +300.0293 13.806884 +314.044 100 +315.0536 12.739461 +477.1033 3.015341 + +# SampleName = Isorhamnetin-3-O-rutinoside +# InChI = InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-GEBJFKNCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5289439999387469 +# MSLevel = MS2 +# IonizedPrecursorMass = 623.16123 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +243.0337 14.856764 +255.0341 9.539659 +271.0292 25.020699 +285.0461 6.514324 +299.0244 35.585362 +300.0334 31.478722 +314.0482 41.149197 +315.0552 86.653419 +623.1613 100 + +# SampleName = Isorhamnetin-3-O-rutinoside +# InChI = InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-GEBJFKNCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5289439999387469 +# MSLevel = MS2 +# IonizedPrecursorMass = 623.16123 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +299.0211 12.378641 +300.0289 15.359223 +314.0442 55.398058 +315.052 100 +623.1613 9.702913 + +# SampleName = Acacetin-7-O-neohesperidoside +# InChI = InChI=1/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = MLWDGPFGTFOLRJ-CUVHLRMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.518295999881957 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.187 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +285.077 100 +593.187 14.802042 + +# SampleName = kaempferol-3-O-robinoside-7-O-rhamnoside +# InChI = InChI=1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 +# InChIKey = PEFASEPMJYRQBW-HKWQTAEVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5330599999524566 +# MSLevel = MS2 +# IonizedPrecursorMass = 739.20857 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +283.0266 3.320917 +284.0338 10.694842 +285.0416 14.283668 +430.0913 9.197708 +431.0996 2.683381 +593.1514 100 +739.2086 2.781519 + +# SampleName = Kaempferol-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = RTATXGUCZHCSNG-QHWHWDPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5342599999949016 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15066 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +227.0383 19.282775 +229.0544 9.89271 +255.0336 38.712522 +257.0503 7.276602 +284.0364 64.726631 +285.0443 83.686067 +593.1506 100 + +# SampleName = Kaempferol-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = RTATXGUCZHCSNG-QHWHWDPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5342599999949016 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15066 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +255.0305 8.1875 +284.0322 78.4 +285.0406 100 +593.1506 10.716667 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5254600000625942 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09276 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0036 2.122105 +163.004 1.019911 +211.0401 1.281999 +227.0345 64.150752 +228.0424 1.551199 +229.0512 4.272653 +239.0348 1.156034 +255.029 100 +255.2883 1.279967 +255.429 2.605648 +256.0391 14.23202 +257.0477 3.36347 +284.0327 74.512393 +285.0419 21.921983 +447.0928 1.020926 + +# SampleName = Isosakuranetin-7-O-neohesperidoside +# InChI = InChI=1/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = NLAWPKPYBMEWIR-SKYQDXIQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5182319998766616 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.20265 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +71.051 8.042829 +85.0292 15.717131 +129.0565 7.811753 +135.0823 3.528884 +153.0197 60.846614 +161.062 15.717131 +195.03 8.168327 +219.0305 3.568725 +263.0555 3.400398 +287.0923 100 +329.1025 4.938247 +397.1268 3.589641 +415.1381 3.319721 +431.1361 3.143426 +433.1499 7.287849 +449.1442 7.881474 +595.2026 3.359562 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5254600000625942 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09276 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +183.048 10.359014 +211.0434 5.515234 +227.0374 92.179313 +255.033 98.58335 +256.0425 9.392587 +284.0357 81.661168 +285.0455 37.221036 +447.0928 100 +447.6235 5.389094 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5342599998812148 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15066 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.0044 7.660807 +284.0347 12.663705 +285.0424 100 +593.1506 52.269654 + +# SampleName = Luteolin-7-O-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = PEFNSGRTCBGNAN-QNDFHXLGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5254600000057508 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09276 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +107.0145 5.175155 +133.03 6.791286 +151.0047 7.250515 +199.0414 3.023256 +227.0359 3.944657 +256.0395 6.046512 +284.0346 65.587283 +285.0419 100 +447.0928 82.072417 + +# SampleName = Luteolin-6-C-glucoside +# InChI = InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 +# InChIKey = ODBRNZZJSYPIDI-VJXVFPJBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5254600000625942 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09276 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +133.0302 30.667471 +163.0047 7.217531 +175.0408 6.433454 +284.035 12.694009 +285.0431 24.153599 +297.0429 40.53076 +298.051 30.538802 +299.0592 24.965822 +311.0582 11.057499 +327.053 100 +339.0535 13.188581 +357.0641 78.568556 +429.0859 10.912746 +447.0928 95.014073 + +# SampleName = Kaempferol-3-O-(6""-p-coumaroyl)-glucoside +# InChI = InChI=1/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 +# InChIKey = DVGGLGXQSFURLP-FIZCXTQCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5131080000637667 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.14513 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +119.0505 9.820875 +147.0459 100 +165.0568 4.660696 +287.0563 30.409921 +291.0894 5.421977 +309.0992 8.446435 +595.1451 4.085429 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5309040000156529 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.11349 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +65.0047 3.235877 +83.0148 3.432869 +93.0355 5.033015 +107.0144 10.418195 +119.0503 32.769626 +151.0035 38.994864 +177.0194 4.798239 +271.0612 100 +433.1135 7.582539 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5300800000327399 +# MSLevel = MS2 +# IonizedPrecursorMass = 463.08767 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +124.0176 3.990122 +137.0254 3.745776 +151.0051 8.747076 +179.0003 8.263582 +214.0292 9.927216 +242.0248 7.884066 +243.0329 7.283598 +259.0279 10.922797 +270.0205 8.596309 +271.0272 47.17962 +287.0227 29.815441 +316.024 100 +317.0337 22.950351 +463.0877 78.476735 + +# SampleName = Daidzein-8-C-glucoside +# InChI = InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 +# InChIKey = HKEAFJYKMMKDOR-VPRICQMDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5262199999833683 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.10293 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +133.0313 8.069307 +222.0722 6.722481 +223.0791 7.435935 +224.0512 5.471753 +253.055 5.647932 +267.0684 100 +277.055 14.57484 +295.0638 65.09901 +415.1029 71.651136 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5342599998812148 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15066 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.0039 2.977549 +284.0338 13.740645 +285.0414 100 +285.3139 1.051405 +285.4634 2.018157 +286.0458 1.165378 +593.1506 1.666053 + +# SampleName = Hinokitiol +# InChI = InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)/f/h11H +# InChIKey = FUWUEFKEXZQKKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5243760000155362 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.09153 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000001000001010100000000000000000000001000000000000100000000000001100000000000100010000011010100101100011000000000000000000000000000 +69.0541 18.395235 +79.039 19.208129 +90.5275 23.840224 +91.0786 44.393833 +98.9888 14.744219 +99.5369 100 +100.5336 45.059566 +111.0494 23.167484 +119.0815 20.434478 +147.0849 48.787666 +165.0915 12.347582 + +# SampleName = Quercetin-3-O-arabinoglucoside +# InChI = InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 +# InChIKey = YNMFDPCLPIMRFD-KSPKLRDJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5288160000418429 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.12993 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011110011000011110011110001011110101001111000000000000000000000000000 +151.0038 5.241541 +178.9984 5.06015 +255.0304 3.93891 +271.0256 6.905075 +300.0273 100 +300.304 1.222744 +300.4604 2.474624 +301.0369 53.75 +343.047 1.818609 +595.1299 11.531955 + +# SampleName = Quercetin-3-O-arabinoglucoside +# InChI = InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 +# InChIKey = YNMFDPCLPIMRFD-KSPKLRDJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5288160000418429 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.12993 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011110011000011110011110001011110101001111000000000000000000000000000 +107.0159 1.154403 +121.0314 1.075434 +151.0051 9.297862 +163.0054 1.669473 +179.0008 5.645732 +211.0429 1.009261 +226.0285 1.066341 +227.0388 1.847112 +243.0331 6.915306 +254.0257 2.039064 +255.0331 19.649773 +271.0275 37.952517 +272.0367 1.980131 +273.0445 1.215861 +283.0284 1.210305 +299.025 1.531908 +300.0302 82.943256 +300.4638 1.388618 +301.0395 41.858899 +343.0499 1.469271 +595.1299 100 +595.5206 1.107257 +595.7397 1.840377 +596.1514 1.470786 + +# SampleName = 4'-hydroxyisoflavone-7-O-glucoside +# InChI = InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KYQZWONCHDNPDP-QNDFHXLGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5262200000402117 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.10293 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +132.0217 10.652297 +135.0087 5.552467 +195.046 16.449234 +223.0403 29.098128 +224.0491 7.538287 +251.0357 17.935337 +252.0435 100 +253.0517 28.139535 +267.0679 9.767442 +295.062 6.829268 +415.1029 63.357913 + +# SampleName = S-Adenosyl-L-methionine +# InChI = InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5151960000375766 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.14503 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +97.0286 66.092273 +102.055 30.094497 +136.063 87.570873 +250.0945 100 +298.0972 23.735409 +399.145 24.135631 + +# SampleName = Quercetin-3-O-beta-glucopyranosyl-6''-acetate +# InChI = InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1 +# InChIKey = IGLUNMMNDNWZOA-LNNZMUSMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5247640000334286 +# MSLevel = MS2 +# IonizedPrecursorMass = 505.09824 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110010001001011100011000111110011110001011110101101111000000000000000000000000000 +151.0056 10.72074 +179.0012 5.505594 +227.0382 5.567986 +243.0334 17.53012 +255.0335 32.745267 +271.0279 71.041308 +300.0304 100 +301.0402 42.297762 +505.0982 86.854561 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5254600000625942 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09276 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +151.0051 19.388595 +179.0007 9.303351 +243.0323 19.89418 +255.0327 37.12522 +271.0276 72.663139 +300.0298 100 +301.0385 76.631393 +447.0928 90.123457 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5234840000412078 +# MSLevel = MS2 +# IonizedPrecursorMass = 244.09332 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +112.0539 100 +133.0548 4.916253 +244.0047 4.739454 +244.0933 33.715881 + +# SampleName = Cytidine-3',5'-cyclicmonophosphate +# InChI = InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1/f/h15H,10H2 +# InChIKey = WCPTXJJVVDAEMW-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.527645999966353 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.04909 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000110000001001000000001000010000001001001111010011100011110011111011001100110100001011110101100111100111110110110101111111111010111000000000000000000000000000 +112.0532 100 +305.9271 6.535296 +306.0491 60.289349 + +# SampleName = Dihydrocapsaicin +# InChI = InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) +# InChIKey = XJQPQKLURWNAAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5377880000310142 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.20693 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010001000000000001111000000100010001011110111110000001111011000001101011011011011011111111111000000000000000000000000000 +170.1565 100 +306.2069 7.776801 + +# SampleName = L-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 +# InChIKey = JDHILDINMRGULE-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5174080000074355 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.09292 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +95.0625 33.762215 +96.0697 100 +97.0779 20.480456 +109.0779 56.881107 +126.1051 21.351792 +170.0929 74.104235 + +# SampleName = Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-DZGCQCFKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5321679999497064 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.07123 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +97.0303 12.206942 +109.0301 43.195809 +121.0298 10.065488 +123.0456 41.820563 +125.025 26.240995 +137.0252 16.823838 +151.0406 17.216765 +161.0617 9.292731 +179.0358 10.936477 +187.0411 9.574329 +203.0718 23.608382 +205.0515 19.384414 +245.0828 36.018337 +289.0712 100 + +# SampleName = DL-3-Aminoisobutyric acid +# InChI = InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +# InChIKey = QCHPKSFMDHPSNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001000000100100000000000100100000011001000010000001100000000100101111111110010000000000000000000000000000 +86.0594 64.787319 +104.0711 100 + +# SampleName = (+)-3 3' 4' 5 7-Pentahydroxyflavan +# InChI = InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1 +# InChIKey = PFTAWBLQPZVEMU-ZFWWWQNUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5321680000065498 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.07123 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +97.0302 12.617801 +109.0299 46.64267 +121.0301 11.034031 +123.0456 42.290576 +125.0251 27.663613 +137.0249 17.912304 +151.0406 17.113874 +161.0616 11.060209 +179.0357 11.17801 +187.0406 9.08377 +203.072 24.967277 +205.0519 20.287958 +245.083 36.25 +289.0712 100 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.523692000029996 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.11439 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +83.0611 12.8332 +93.0459 10.726257 +95.0616 11.03751 +110.0721 100 +122.0726 13.144453 +156.0779 32.090982 +164.0833 10.490822 +181.1098 7.709497 +210.0882 20.766161 +227.1144 14.892259 + +# SampleName = Rosmarinic acid +# InChI = InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +# InChIKey = DOUMFZQKYFQNTF-MRXNPFEDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5314720000342277 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.07671 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000001100000001000000000000110000000001011100011000100110011110001010110101001111000000000000000000000000000 +72.9944 15.547368 +123.0454 12.614035 +132.0219 5.25614 +133.0297 30.645614 +135.0452 25.291228 +161.0243 100 +179.0356 17.54386 +197.0456 26.97193 +359.0767 18.550877 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5399039998792432 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.39597 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +113.0256 13.275299 +193.0373 10.640793 +351.0596 23.419175 +821.396 100 + +# SampleName = O-Acetyl-L-carnitine +# InChI = InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1/fC9H18NO4/h12H/q+1 +# InChIKey = RDHQFKQIGNGIED-MRVPVSSYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.12355 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000100100000011001000001000101111000010110011111111110010000000000000000000000000000 +85.0299 100 +145.0539 14.169338 +204.1236 33.747329 + +# SampleName = Procyanidin B1 +# InChI = InChI=1/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 +# InChIKey = XFZJEEAOWLFHDH-UKWJTHFESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5302719998780958 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.13462 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000000000011000000010010011000000110000001000011100011000010110011110001010010101001111000000000000000000000000000 +109.0306 12.580409 +123.0457 10.02193 +125.025 91.520468 +137.0251 18.80848 +151.0413 12.368421 +161.0254 29.722222 +175.0413 9.064327 +203.0722 12.653509 +205.0522 10.635965 +245.0832 20.964912 +287.0585 13.143275 +289.0739 85.087719 +407.0797 75.073099 +425.0901 39.597953 +451.1057 17.288012 +577.1346 100 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5258679999542437 +# MSLevel = MS2 +# IonizedPrecursorMass = 664.11697 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +78.9632 48.841722 +96.9696 18.841722 +134.0517 83.687083 +158.935 21.995149 +211.0079 12.292298 +272.9724 33.256519 +273.9734 12.304427 +312.9608 39.011522 +328.0609 12.001213 +328.9352 12.383263 +346.0602 31.061249 +370.7375 13.959976 +371.7307 23.032141 +372.7241 44.724075 +373.7275 44.402668 +374.7275 31.697999 +375.7277 33.208005 +376.7281 21.782899 +377.7244 13.826562 +397.028 13.001819 +408.0316 21.370528 +430.0064 37.93208 +448.0157 100 +485.987 41.479685 +490.0321 56.24621 +664.5071 14.681625 + +# SampleName = UROCANIC ACID +# InChI = InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h8-9H +# InChIKey = LOIYMIARKYCTBW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5214319999993222 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.03513 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001110100010000000000001001000000000000000000001111001000010000010100101000101100101101011011000000000000000000000000000 +93.0457 100 +137.0351 22.408727 + +# SampleName = Procyanidin B2 +# InChI = InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 +# InChIKey = XFZJEEAOWLFHDH-NFJBMHMQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5302719998780958 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.13462 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000000000011000000010010011000000110000001000011100011000010110011110001010010101001111000000000000000000000000000 +109.0301 12.873874 +123.0455 10.846847 +125.0248 90.27027 +137.025 19.072072 +151.0403 13.396396 +161.0246 28.963964 +175.0401 10.765766 +203.0726 12.990991 +205.051 9.837838 +245.0771 18.036036 +255.0318 9.243243 +287.058 12.117117 +289.0732 84.468468 +407.0789 78.45045 +425.0889 47.261261 +451.1036 17.234234 +577.1346 100 + +# SampleName = NICOTINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) +# InChIKey = DFPAKSUCGFBDDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5211879999933444 +# MSLevel = MS2 +# IonizedPrecursorMass = 123.05581 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001010000000000010000110000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +78.0342 36.505969 +79.0417 5.270891 +80.0498 100 +96.0446 10.867769 +123.0558 26.179982 + +# SampleName = Phosphorylcholine +# InChI = InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 +# InChIKey = YHHSONZFOIEMCP-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.07384 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000100001100000000000000000001000010000000000110001101010000101000100101100110100010101000111000001111000011110001011111110010000000000000000000000000000 +71.0742 10.938554 +86.097 69.843373 +98.9852 35.120482 +125.001 68.975904 +184.0738 100 + +# SampleName = Mannose 1-phosphate +# InChI = InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H +# InChIKey = HXXFSFRBOHSIMQ-RWOPYEJCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226260000199545 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02192 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +78.9599 77.386422 +96.9697 100 +259.0219 31.623277 + +# SampleName = D-Sorbitol +# InChI = InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+ +# InChIKey = FBPFZTCFMRRESA-FBXFSONDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5321679999781281 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07123 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001000011000001110000010000011010101000010000000000000000000000000000 +59.0155 13.588721 +71.0152 51.181999 +73.0307 16.63059 +85.0307 8.652805 +89.0248 23.437767 +101.0241 41.754486 +113.0243 5.371689 +119.0344 4.292224 +163.0601 5.539732 +181.0712 100 + +# SampleName = D-(+)-Cellotriose +# InChI = InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1 +# InChIKey = FYGDTMLNYKFZSV-CSHPIKHBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5289440000524337 +# MSLevel = MS2 +# IonizedPrecursorMass = 503.16123 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +59.0164 5.871958 +71.0165 22.117613 +73.0318 33.082271 +81.0371 3.574739 +83.0153 8.794902 +85.0315 4.571263 +87.0111 3.354577 +89.0268 9.724797 +97.0316 30.967555 +101.0265 52.578216 +113.0271 10.489571 +115.0412 6.22248 +119.038 3.765933 +125.0271 4.719003 +143.0374 14.582851 +161.0479 100 +179.059 24.356895 +221.0714 5.950174 +263.0825 6.578795 +341.117 17.705678 +383.1283 3.261877 +425.1367 7.795481 +503.1612 3.974508 + +# SampleName = Dulcitol +# InChI = InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 +# InChIKey = FBPFZTCFMRRESA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5321679999781281 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07123 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001000011000001110000010000011010101000010000000000000000000000000000 +59.0154 12.508996 +71.0147 42.296369 +73.0311 9.110239 +83.0157 6.28721 +85.0301 10.157017 +89.0254 20.843965 +101.0245 68.694799 +113.0233 4.579653 +119.0354 7.89336 +131.0336 3.369316 +163.0616 11.678116 +181.0712 100 + +# SampleName = Maltitol +# InChI = InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 +# InChIKey = VQHSOMBJVWLPSR-WUJBLJFYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.525588000073185 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.12406 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000010000100100000000001001100011000011110010010001011010101000111000000000000000000000000000 +59.0154 49.244674 +71.015 80 +85.0299 12.1898 +89.0247 74.822466 +101.0247 69.502905 +113.0245 35.919948 +119.0352 29.309232 +143.0341 10.250484 +161.0456 14.370562 +179.0564 57.598451 +343.1241 100 + +# SampleName = Glycocyamine +# InChI = InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) +# InChIKey = BPMFZUMJYQTVII-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5175360000038154 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.06162 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001000010000100010100000100000010011001000011000001100100000100101111111010010000000000000000000000000000 +72.0568 54.703898 +73.0406 11.574213 +76.0402 52.961019 +101.0358 50.056222 +118.0616 100 + +# SampleName = Pyridoxal +# InChI = InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +# InChIKey = RADKZDMFGJYCBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5271479999748863 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.05044 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000100000010100010110000000000100110000000100001100010000011100011010001011111101111111000000000000000000000000000 +108.0449 100 +136.0404 48.250089 +138.0553 88.931071 +166.0504 80.211176 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5399039998792432 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.39597 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +193.0346 7.391103 +351.0559 31.02873 +821.396 100 + +# SampleName = Maltotriose +# InChI = InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +# InChIKey = FYGDTMLNYKFZSV-DZOUCCHMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5289440000524337 +# MSLevel = MS2 +# IonizedPrecursorMass = 503.16123 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +59.0151 14.35278 +71.0147 34.252507 +73.0301 35.264357 +81.0348 4.311304 +83.0136 9.024613 +85.0297 5.628988 +87.0095 3.288514 +89.0244 19.161349 +97.0291 26.905196 +101.0241 65.679125 +113.0235 16.089335 +115.0373 6.959891 +119.034 7.206016 +125.0232 5.510483 +131.033 5.109389 +143.0343 14.735643 +161.0447 100 +179.0545 41.084777 +221.0663 31.955333 +263.0761 8.714676 +281.0847 10.925251 +341.1081 18.714676 +383.1171 21.640839 +425.1253 8.737466 +503.1612 3.980857 + +# SampleName = (2S)-2-Hydroxybut-3-enylglucosinolate +# InChI = InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1/f/h18H +# InChIKey = MYHSVHWQEVDFQT-AUYZFIFFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = 0.524192000000312 +# MSLevel = MS2 +# IonizedPrecursorMass = 428.00872 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000100001100000011000011101101100100101011100101001100000111100110111001010100101100000010000101101111000111110010010101011011101010111000000000000000000000000000 +98.9655 47.452099 +158.9809 39.584183 +234.971 20.158989 +348.0114 38.238891 +371.9337 24.133714 +427.0938 100 +428.0928 49.918467 + +# SampleName = Pyridoxal 5-phosphate +# InChI = InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) +# InChIKey = NGVDGCNFYWLIFO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5276699999967605 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.01677 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000010001000000000000000000011100010110001000100100110000000100101100110000111110011010101011111101111111000000000000000000000000000 +78.9597 70.955671 +96.9695 100 +246.0168 13.264249 + +# SampleName = UDP-beta-L-rhamnose +# InChI = InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1 +# InChIKey = DRDCJEIZVLVWNC-SLBWPEPYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5299480000076073 +# MSLevel = MS2 +# IonizedPrecursorMass = 549.0523 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001111010010100011110011111001000100110100001011111101100111100111110110110101011111111110111000000000000000000000000000 +78.9601 50.402576 +96.97 14.3438 +111.02 19.981884 +158.9256 49.959742 +174.9791 3.057568 +176.9365 3.458132 +211 2.920692 +225.0176 2.530193 +272.9575 16.582126 +305.0035 10.422705 +323.0289 20.37037 +384.9846 18.560789 +402.9948 33.55475 +549.0523 100 + +# SampleName = L-beta-Homoleucine +# InChI = InChI=1/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1/f/h9H +# InChIKey = MLYMSIKVLAPCAK-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5327199999953791 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.10247 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000010000000001000000100000100000010001001100100000011001000011000000100000000110100111111110010000000000000000000000000000 +143.8994 23.982049 +144.1025 100 + +# SampleName = Thymidine-5'-monophosphate +# InChI = InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 +# InChIKey = GYOZYWVXFNDGLU-XLPZGREQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5260699999212193 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0488 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001010000001000010000001001001111010010100011010001111001010100111100001011110101111111100111110110010101011111111110111000000000000000000000000000 +78.9601 100 +96.9703 26.863504 +125.036 44.724105 +176.9962 14.494192 +195.0067 42.279768 +321.0488 56.050339 + +# SampleName = Cytidine 5'-diphosphocholine +# InChI = InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 +# InChIKey = RZZPDXZPRHQOCG-OJAKKHQRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5230880000226534 +# MSLevel = MS2 +# IonizedPrecursorMass = 489.11513 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000110000001001100011001000010000001001011111010010110011111011111101000100111100111111110101100111100111111110011111111011111110111000000000000000000000000000 +86.0971 15.859073 +105.0708 13.030888 +125.0007 9.980695 +184.0743 100 +264.0407 52.104247 +360.061 20.772201 +378.0712 12.934363 +489.1151 34.797297 + +# SampleName = Homogenentisic acid +# InChI = InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) +# InChIKey = IGMNYECMUMZDDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5227360000219505 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.03446 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000110000000001001100011000000110011010001010110101001111000000000000000000000000000 +108.0212 19.644047 +122.0368 58.950874 +123.0444 100 +167.0345 8.963364 + +# SampleName = UDP-xylose +# InChI = InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 +# InChIKey = DQQDLYVHOTZLOR-OCIMBMBZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5198839999138727 +# MSLevel = MS2 +# IonizedPrecursorMass = 535.03666 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001111010010100011110011111001010100110100001011111101100111100111110110110101011111111010111000000000000000000000000000 +78.9604 72.456814 +96.9706 46.386756 +111.0208 12.317658 +138.9814 5.3119 +150.981 5.215931 +158.9264 22.442418 +174.9811 2.204415 +192.9918 3.211132 +211.0032 19.649712 +272.9583 9.328215 +280.025 5.527831 +290.9695 5.887716 +305.0214 2.897793 +323.0301 100 +384.9874 9.078695 +535.0367 79.510557 + +# SampleName = L-Saccharopine +# InChI = InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 +# InChIKey = ZDGJAHTZVHVLOT-YUMQZZPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.12433 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001011011000101110100011100101111111010010000000000000000000000000000 +145.0972 19.206165 +196.0976 23.829602 +213.1231 12.266647 +257.113 100 +275.1243 24.556557 + +# SampleName = 3-Methoxycinnamic acid +# InChI = InChI=1/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+/f/h11H +# InChIKey = LZPNXAULYJPXEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000001000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +77.0406 38.263666 +77.0863 7.240086 +79.0562 13.01179 +89.0408 37.325831 +89.0902 6.733655 +90.0488 100 +90.098 16.028939 +91.0557 4.525723 +92.0281 9.737406 +101.0411 3.687031 +102.0488 5.476956 +103.0568 21.034298 +103.1096 3.75134 +105.0724 3.413719 +118.0446 59.565916 +118.1004 9.799035 +133.0679 8.137728 + +# SampleName = Guanosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 +# InChIKey = RQFCJASXJCIDSX-UUOKFMHZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5249620000427058 +# MSLevel = MS2 +# IonizedPrecursorMass = 364.0658 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000011001000010010001001001011110010100011110011110011001100110100001011110101100111101011110111010101111011111011111000000000000000000000000000 +152.0567 46.845992 +364.0658 100 + +# SampleName = N,N-Dimethylformamide +# InChI = InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 +# InChIKey = ZMXDDKWLCZADIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5201559999932215 +# MSLevel = MS2 +# IonizedPrecursorMass = 74.06056 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000010100001000010000000000000000000000000110000101010110010000000000000000000000000000 +74.0014 2.495865 +74.0606 100 + +# SampleName = L-beta-Homoserine +# InChI = InChI=1/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1/f/h7H +# InChIKey = BUZICZZQJDLXJN-GSVOUGTGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5271479999890971 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05044 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000000011001000011000001100000010100101111111010010000000000000000000000000000 +72.0478 15.748 +74.0623 10.228 +83.0161 15.692 +100.0414 38.944 +118.0504 100 + +# SampleName = D-Gluconic acid +# InChI = InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) +# InChIKey = RGHNJXZEOKUKBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5267239999966478 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0505 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +59.0153 7.092466 +71.0149 8.455479 +75.0096 77.705479 +85.0304 8.106164 +87.0081 15.113014 +99.0085 24.773973 +129.0188 54.246575 +177.0404 5.075342 +195.0505 100 + +# SampleName = D-beta-Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = BUZICZZQJDLXJN-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5271479999890971 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05044 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000000011001000011000001100000010100101111111010010000000000000000000000000000 +72.0472 11.702264 +74.0601 11.020931 +83.0148 9.271679 +100.0403 22.511747 +118.0504 100 + +# SampleName = L-beta-Homotyrosine +# InChI = InChI=1S/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14)/t8-/m1/s1 +# InChIKey = VUNPIAMEJXBAFP-MRVPVSSYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.527275999985477 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.08174 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000100000100000010000001110000000011001100011000000100011010101110111111011111000000000000000000000000000 +133.0657 100 +134.0617 13.270958 +194.0817 92.140719 + +# SampleName = DL-Pipecolinic acid +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) +# InChIKey = HXEACLLIILLPRG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515408000012485 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.08677 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +84.0814 100 +130.0868 38.130881 + +# SampleName = L-beta-Homovaline +# InChI = InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H +# InChIKey = GLUJNGJDHCTUJY-RXMQYKEDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5326560000185054 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.08682 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000010000000001000000000000100000010000001100010000011001000011000000100000000110100111111110010000000000000000000000000000 +59.0152 3.251761 +129.8702 7.131999 +130.0868 100 + +# SampleName = L-beta-Homothreonine +# InChI = InChI=1/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1/f/h8H +# InChIKey = NIVRJEWVLMOZNV-QWWZWVQMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5272119999801816 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.06609 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100010000011001000011000000100000010100110111111110010000000000000000000000000000 +71.0513 11.492537 +86.0615 21.703248 +114.0553 17.37489 +132.0661 100 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5263080000190712 +# MSLevel = MS2 +# IonizedPrecursorMass = 173.09264 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +129.1039 8.777111 +131.0826 100 +173.0926 34.171666 + +# SampleName = Pyridoxal 5-phosphate +# InChI = InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) +# InChIKey = NGVDGCNFYWLIFO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5276699999967605 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.01677 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000010001000000000000000000011100010110001000100100110000000100101100110000111110011010101011111101111111000000000000000000000000000 +78.96 68.973472 +96.9697 100 +246.0168 11.868512 + +# SampleName = 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate +# InChI = InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 +# InChIKey = NOTGFIUVDGNKRI-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5240699999831122 +# MSLevel = MS2 +# IonizedPrecursorMass = 337.05495 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011100001000100110100001001110101100111101111110111010101111111111011011000000000000000000000000000 +78.9601 100 +96.9702 45.108932 +125.0471 20.631808 +337.055 67.211329 + +# SampleName = Cytidine-3'-monophosphate +# InChI = InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2 +# InChIKey = UOOOPKANIPLQPU-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5250379999779398 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.04405 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000000001000010000001001001111010111100010110011111001000100110100001011110101100111100111110110010101111111111010111000000000000000000000000000 +78.9601 100 +96.9702 28.363273 +110.0364 13.566201 +211.0008 71.922821 +322.044 48.110446 + +# SampleName = Benzyl glucosinolate +# InChI = InChI=1/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1/f/h20H +# InChIKey = QQGLQYQXUKHWPX-LPUQOGTASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = 0.5188119999957053 +# MSLevel = MS2 +# IonizedPrecursorMass = 448.0138 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000010000101100111000111110011110101011011101011111000000000000000000000000000 +91.0551 16.529701 +98.9797 40.830728 +99.516 9.45958 +105.0714 12.728897 +159.003 22.786958 +314.9533 18.628852 +368.066 100 +448.0138 24.577937 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5271479999890971 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05044 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +72.047 9.289878 +99.0064 13.81823 +100.0401 59.300477 +116.0372 5.084791 +118.0504 100 + +# SampleName = 2'-Deoxyguanosine-5'-diphosphate +# InChI = InChI=1/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h13,18-19,21H,11H2 +# InChIKey = CIKGWCTVFSRMJU-KVQBGUIXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5189400000631395 +# MSLevel = MS2 +# IonizedPrecursorMass = 426.02162 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000010001000010010001001001011110011100011110011110011011100111100001011110101111111101111110111010101111111111011111000000000000000000000000000 +78.9603 100 +158.9266 76.729435 +426.0216 90.3667 + +# SampleName = Peonidin-3-O-beta-galactopyranoside +# InChI = InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18+,19+,20-,22-/m1/s1 +# InChIKey = ZZWPMFROUHHAKY-VRRLNDPFSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 463.12401 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +201.0575 6.904762 +202.0659 4.934211 +229.0534 5.16604 +230.0606 5.31015 +257.0478 3.400689 +258.0557 10.803571 +286.0499 29.777569 +301.0718 100 +463.124 19.047619 + +# SampleName = Cyanidin-3-O-alpha-arabinopyranoside +# InChI = InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20-/m0/s1 +# InChIKey = KUCVMQMKRICXJC-DEYWJSPQSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 419.09779 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010011000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +287.0565 100 +419.0978 11.88504 + +# SampleName = S-Lactoylglutathione +# InChI = InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H +# InChIKey = VDYDCVUWILIYQF-CSMHCCOUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5296319999956722 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.09713 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000101101000101110010000100010001011100001100011001010011000101110100011100111111111110010000000000000000000000000000 +74.0255 16.458967 +89.0253 14.417427 +99.0555 25.587639 +125.036 26.443769 +127.0506 15.010132 +128.0354 73.708207 +143.0453 62.056738 +146.0461 30.187437 +160.0063 18.860182 +171.0399 17.568389 +179.0459 15.795339 +210.09 13.45998 +215.0667 19.463019 +249.0559 20.06079 +254.0795 21.474164 +272.0885 36.545086 +306.0764 40.283688 +344.1118 16.251266 +378.0971 100 + +# SampleName = Petunidin +# InChI = InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1 +# InChIKey = AFOLOMGWVXKIQL-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0661 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000010001000010010001000000110000000000011100010000010110011110001010000101101111000000000000000000000000000 +121.0289 42.514448 +177.0177 42.252753 +191.0027 43.46309 +192.0037 30.400174 +192.9998 77.75597 +207.0333 94.046451 +208.0355 69.665249 +209.0297 100 +224.0689 35.819431 +225.0586 64.147857 +257.0491 75.357104 +283.0393 37.705812 +285.0345 34.510958 +317.0661 96.478029 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5258679999542437 +# MSLevel = MS2 +# IonizedPrecursorMass = 664.11697 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +78.9607 89.798145 +96.9711 32.154937 +134.0475 34.298963 +158.9255 55.42826 +272.9584 100 +328.0496 57.337698 +329.048 27.997818 +346.058 47.479542 +397.0284 60.501909 +408.0141 51.603928 +409.0188 15.439171 +426.0258 16.219313 +427.023 16.655756 +664.1169 38.052373 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5383800000231531 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.27976 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +69.0355 5.119628 +95.0505 6.132404 +251.2012 7.825784 +289.2174 21.382114 +325.2532 10.469222 +327.2692 6.139373 +341.2494 6.385598 +343.2645 40.418118 +345.2805 18.538908 +353.2487 6.583043 +407.2798 100 + +# SampleName = Formononetin +# InChI = InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 +# InChIKey = HKQYGTCOTHHOMP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5228640000041196 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.06576 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +91.0193 12.569089 +132.0221 16.438076 +135.0092 9.299898 +195.0458 34.360287 +223.0409 40.849539 +251.0359 22.978506 +252.0432 100 +267.0658 92.671443 + +# SampleName = Methyl Jasmonate +# InChI = InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 +# InChIKey = GEWDNTWNSAZUDX-GHMZBOCLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5284999999730644 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.13344 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000100000000000000001001001000000001000101010100001001111001000100000010011011010110101100011000000000000000000000000000 +75.0096 97.469983 +133.0103 5.711835 +134.9907 9.408233 +149.0448 100 +151.026 8.08319 +162.9327 9.982847 +207.0458 10.806175 +223.0833 6.590909 + +# SampleName = Cytidine 5'-diphosphocholine +# InChI = InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 +# InChIKey = RZZPDXZPRHQOCG-OJAKKHQRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5249120000030416 +# MSLevel = MS2 +# IonizedPrecursorMass = 487.09953 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000110000001001100011001000010000001001011111010010110011111011111101000100111100111111110101100111100111111110011111111011111110111000000000000000000000000000 +78.9601 65.471333 +96.9694 22.09577 +110.0364 31.9519 +110.9858 11.793 +122.9852 25.467039 +304.0353 56.388233 +336.0631 18.387374 +428.0274 100 +487.0995 19.871162 + +# SampleName = 4-Nitrophenyl phosphate +# InChI = InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H +# InChIKey = XZKIHKMTEMTJQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5275419999861697 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.98547 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000010000001000001110000000000000000000000100000001000100000110000010010101100110101100110011010101010001111011111000000000000000000000000000 +78.9598 100 +217.9855 6.333505 + +# SampleName = 2-Mercaptoethanesulfonic acid +# InChI = InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5) +# InChIKey = ZNEWHQLOPFWXOF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5200519999846165 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.96804 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001100000101000000000001010100000100000100000101000111000101100000011100001010001000010000000000000000000000000000 +79.9579 8.569293 +80.9661 100 +140.9015 2.484676 +140.968 47.28659 + +# SampleName = UDP-Galactose +# InChI = InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 +# InChIKey = HSCJRCZFDFQWRP-ABVWGUQPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5245679998324704 +# MSLevel = MS2 +# IonizedPrecursorMass = 565.04722 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001111010110100011110011111001000100110100001011111101100111100111110110110101011111111010111000000000000000000000000000 +78.9604 72.201066 +96.9706 43.297791 +111.0208 13.206398 +138.9812 5.342727 +150.981 5.342727 +158.9264 29.58492 +211.0025 10.483625 +241.0131 5.986291 +272.9595 13.198781 +320.9801 7.334349 +323.0303 90.327494 +384.9868 13.343488 +402.9992 5.856816 +565.0472 100 + +# SampleName = m-Hydroxycinnamic acid +# InChI = InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+/f/h11H +# InChIKey = KKSDGJDHHZEWEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.03954 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +145.8822 100 +162.885 8.184639 + +# SampleName = L-(+)-Rhamnose +# InChI = InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 +# InChIKey = SHZGCJCMOBCMKK-JFNONXLTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.527484000002687 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.06067 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010000101100111000000000000000000000000000 +145.8914 43.849765 +162.8945 100 +163.0607 5.92723 + +# SampleName = Cytidine-5'-monophosphate +# InChI = InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = IERHLVCPSMICTF-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5250379999779398 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.04405 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100011110110010101111011111010111000000000000000000000000000 +78.9601 100 +96.9701 51.864734 +138.9805 6.831884 +322.044 58.937198 + +# SampleName = Quercetin-3,4'-O-di-beta-glucopyranoside +# InChI = InChI=1/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 +# InChIKey = RPVIQWDFJPYNJM-DEFKTLOSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -155.5754999999408 +# MSLevel = MS2 +# IonizedPrecursorMass = 627 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +85.0323 4.252216 +97.0321 2.985496 +99.5154 2.272361 +111.0187 1.028203 +127.042 1.049154 +137.0301 1.796938 +145.0554 1.457695 +165.0235 1.344883 +229.0533 2.480258 +257.0523 1.323932 +302.9315 1.108783 +303.0576 100 +304.061 1.713135 +465.1148 38.00967 +466.1357 1.242546 +627.1702 3.270749 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5316879999952562 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.09772 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +145.0977 100 + +# SampleName = Uridine 5'-diphospho-D-glucose +# InChI = InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1/f/h16,26,28H +# InChIKey = HSCJRCZFDFQWRP-JZMIEXBBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5245679998324704 +# MSLevel = MS2 +# IonizedPrecursorMass = 565.04722 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001110010110100011110011111001000100110100001001111101100111100111110110110101111111111010111000000000000000000000000000 +78.9607 71.891699 +96.9709 47.915924 +158.9265 22.280014 +241.0142 19.486997 +323.0306 100 +565.0472 90.238689 + +# SampleName = Guanosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 +# InChIKey = RQFCJASXJCIDSX-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5230379999829893 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0502 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000011001000010010001001001011110010100011110011110011001100110100001011110101100111101011110111010101111011111011111000000000000000000000000000 +78.9602 100 +96.9706 16.844288 +133.0161 10.567964 +150.0427 10.70836 +211.0018 22.367581 +362.0502 50.319081 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5383800000231531 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.27976 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +289.2206 6.444327 +343.2677 9.548262 +345.2841 6.227281 +407.2798 100 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5340360000332112 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1042 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +92.0255 9.283621 +107.0365 13.529153 +117.021 11.382948 +132.0316 21.374158 +133.0397 71.842953 +134.0473 100 +188.0943 23.762086 +200.0939 34.837386 +218.1042 98.959859 + +# SampleName = CITRACONIC ACID +# InChI = InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H +# InChIKey = HNEGQIOMVPPMNR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226720000166551 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.01881 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000000000100000000001001000010000100110000010000000100101100010000000000000000000000000000 +85.0293 100 +129.0188 28.003895 + +# SampleName = DL-beta-Aminobutyric acid +# InChI = InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) +# InChIKey = OQEBBZSWEGYTPG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5225279999905297 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.05553 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000010000001100100000011001000011000000100000000100100111111110010000000000000000000000000000 +102.0555 100 + +# SampleName = Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside) +# InChI = InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1 +# InChIKey = TWYYVOVDSNRIJM-AFAGGVQESA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 597.14553 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010011000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +229.0505 2.031699 +257.0449 2.059435 +303.0499 100 +304.049 1.242694 +597.1455 20.30213 + +# SampleName = N-6-(delta-2-Isopentenyl)adenosinehemihydrate +# InChI = InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = USVMJSALORZVDV-SDBHATRESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.528152000015325 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.15155 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111010111111011111111111000000000000000000000000000 +133.039 25.774415 +134.0469 100 +202.1096 79.257221 +266.0883 17.548831 +334.1516 18.896836 + +# SampleName = L(+)-Tartaric acid +# InChI = InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) +# InChIKey = FEWJPZIEWOKRBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5219119999821942 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.00864 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +72.9936 27.401676 +87.0099 52.385558 +148.899 19.938749 +149.0086 100 + +# SampleName = DL-2-Aminobutyric acid +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +# InChIKey = QWCKQJZIFLGMSD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5225279999905297 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.05553 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +102.0555 100 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5253280000090399 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.03441 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +67.0558 1.6181 +77.0398 19.710407 +89.0406 3.764706 +95.0499 2.150226 +105.0349 10.588235 +117.0358 1.665158 +123.0456 54.687783 +133.0298 37.067873 +135.0451 4.811765 +151.0402 9.58371 +179.0344 100 + +# SampleName = Cytidine-5'-monophosphate +# InChI = InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = IERHLVCPSMICTF-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5250379999779398 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.04405 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100011110110010101111011111010111000000000000000000000000000 +78.9599 100 +96.9699 52.479201 +138.98 7.459789 +322.044 60.399334 + +# SampleName = L-beta-Homomethionine +# InChI = InChI=1/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = QWVNCDVONVDGDV-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5236560000128065 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0589 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000001001010101101000100000010000001100110100011001001011000001100000001100101111111110010000000000000000000000000000 +70.067 5.488412 +114.0547 40.995708 +144.89 39.347639 +145.892 9.253219 +161.8925 100 +162.0589 20.712446 +162.8924 14.386266 + +# SampleName = all-trans-Retinoic acid +# InChI = InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ +# InChIKey = SHGAZHPCJJPHSC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5138640000268424 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.21672 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000000000000000000001000000001000100110100001001010000000000101000001011000110101100111000000000000000000000000000 +91.0551 38.452819 +105.0711 34.99575 +119.0865 36.270898 +123.1171 37.971097 +131.0857 37.659394 +133.1022 31.737036 +145.1032 36.299235 +159.1162 41.088127 +201.1637 32.870502 +301.2167 100 + +# SampleName = 3-Hydroxypyridine +# InChI = InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H +# InChIKey = GRFNBEZIAWKNCO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5277799999987565 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.02931 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000010000000100001100000000010100011000001010001100011111000000000000000000000000000 +66.0355 2.752464 +94.0293 100 + +# SampleName = D(-)-Gulono-gamma-lactone +# InChI = InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2 +# InChIKey = SXZYCXMUPBBULW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5220399999927849 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.03994 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000110000010100001000000010000100100000000001001100011000011110010010001011110101000011000000000000000000000000000 +59.0159 44.70339 +71.0148 69.147246 +75.011 26.212924 +85.0297 28.257415 +89.0251 40.836864 +99.008 34.322034 +111.0065 16.710805 +129.0201 63.056144 +141.0181 23.898305 +159.8837 9.626589 +177.0399 100 + +# SampleName = Glycerol-2-phosphate +# InChI = InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) +# InChIKey = DHCLVCXQIBBOPH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.528637999991588 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.00587 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010000000000000001001000000000100000011100000000001000100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +78.9596 100 +96.9702 3.619172 +171.0059 26.923797 + +# SampleName = Mannose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6u/m1/s1/f/h11-12H +# InChIKey = NBSCHQHZLSJFNQ-QTVWNMPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226259999631111 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02192 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +78.96 54.07839 +96.97 100 +138.9803 6.615466 +199.0018 5.34428 +259.0219 17.680085 + +# SampleName = delta-Tocotrienol +# InChI = InChI=1/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 +# InChIKey = ODADKLYLWWCHNB-HHHXNRCGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5034800000203177 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.31061 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000000100000011010001001000110110100000001111001000010101011101011010010101101111000000000000000000000000000 +70.0075 9.649542 +75.0224 5.328554 +79.0122 6.762246 +81.514 8.709677 +90.4982 24.380725 +90.5158 15.886101 +91.4973 6.069295 +98.5028 7.419355 +99.5037 100 +100.0036 13.950617 +100.5019 34.978096 +111.0105 48.108323 +111.5095 6.547192 +112.0057 18.554361 +355.7804 5.603345 +397.0512 5.252887 + +# SampleName = LACTIC ACID +# InChI = InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) +# InChIKey = JVTAAEKCZFNVCJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5280519999928401 +# MSLevel = MS2 +# IonizedPrecursorMass = 89.02389 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100000010000010100101100010000000000000000000000000000 +89.0239 100 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 +# InChIKey = AIONOLUJZLIMTK-AWEZNQCLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5321680000065498 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.07123 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +139.9313 18.013282 +143.9357 16.299576 +156.9389 67.607452 +158.938 31.322634 +159.9353 12.128759 +160.9382 61.003505 +161.9399 11.040398 +222.9224 13.75392 +224.9261 13.224497 +270.8709 13.551005 +272.8701 9.977864 +282.8772 20.45748 +300.8701 100 +301.8726 22.52352 + +# SampleName = Itaconate +# InChI = InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) +# InChIKey = LVHBHZANLOWSRM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226720000166551 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.01881 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +85.0296 100 +129.0188 17.77093 + +# SampleName = N-ACETYLGLYCINE +# InChI = InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) +# InChIKey = OKJIRPAQVSHGFK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5270839999838017 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.03479 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001010010000100010000010100011010001001000011000001100000010000001111111110010000000000000000000000000000 +72.0464 13.483394 +74.0261 100 +116.0348 37.912391 + +# SampleName = Cyanidin-3-glucoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-GQUPQBGVSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 223546.1170439546 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09276 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +147.0088 15.021302 +211.0405 11.726111 +227.0361 9.822276 +255.0309 19.40353 +256.0388 9.847839 +283.0253 12.221546 +284.0334 100 +285.0409 69.373098 +447.0928 67.388923 + +# SampleName = Peonidine-3-O-glucoside chloride +# InChI = InChI=1/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1/fC22H23O11/h24-26H/q+1 +# InChIKey = ZZWPMFROUHHAKY-OUUKCGNVSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 230553.9420119546 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.10841 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +211.0415 11.777206 +227.0354 22.346494 +255.0306 24.88536 +283.025 44.816016 +284.033 26.898557 +298.0484 51.772732 +299.0562 100 +461.1084 39.850129 + +# SampleName = L-beta-Homophenylalanine +# InChI = InChI=1/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1/f/h12H +# InChIKey = OFVBLKINTLPEGH-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5326560000185054 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.08682 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000100000100000010000001100000000011001000011000000100001000101100111111011111000000000000000000000000000 +86.0251 7.688813 +91.0557 26.871096 +117.0712 100 +177.859 16.939239 +178.0868 64.054514 + +# SampleName = 4-Hydroxy-3-methoxycinnamaldehyde +# InChI = InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ +# InChIKey = DKZBBWMURDFHNE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281799999750092 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.05519 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000000001100000000000100011010001010100101101111000000000000000000000000000 +134.0375 6.013083 +162.0311 100 +177.0552 28.714064 + +# SampleName = Sorbitol 6-phosphate +# InChI = InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H +# InChIKey = GACTWZZMVMUKNG-SLPGGIOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226899999684065 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.03757 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +78.9602 100 +96.9703 89.72973 +261.0376 58.108108 + +# SampleName = 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine +# InChI = InChI=1/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1 +# InChIKey = BWKILASWCLJPBO-LJQANCHMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5333140000516323 +# MSLevel = MS2 +# IonizedPrecursorMass = 438.26208 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000000001010000000000110010001010000101010101101101110100011101011101000101111000011110011111111110010000000000000000000000000000 +77.4146 12.408257 +77.4302 9.020315 +77.444 9.646134 +77.572 13.047182 +78.6619 9.374181 +78.9649 21.143512 +199.1827 10.855177 +213.1656 100 +438.2621 51.081258 + +# SampleName = Cyanidin-3-O-galactoside +# InChI = InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 +# InChIKey = RKWHWFONKJEUEF-WVXKDWSHSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 223546.1170439546 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09276 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +147.0095 11.062092 +211.0404 9.616013 +255.0308 16.576797 +283.0262 10.424837 +284.033 100 +285.042 28.464052 +447.0928 56.707516 + +# SampleName = 1,2-Dilauroyl-sn-glycero-3-phosphate +# InChI = InChI=1/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/t25-/m1/s1/f/h30-31H +# InChIKey = OKLASJZQBDJAPH-RUZDIDTESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5392860000483779 +# MSLevel = MS2 +# IonizedPrecursorMass = 535.33999 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011000000000001000101100101110100001101011111000101110000011110011110101100010000000000000000000000000000 +78.9609 10.477805 +152.9967 33.588454 +199.1703 100 +335.1658 21.15679 +353.1725 9.526569 +535.34 49.661054 + +# SampleName = 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphate +# InChI = InChI=1/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/t16-/m1/s1/f/h20-21H +# InChIKey = FAZBDRGXCKPVJU-MRXNPFEDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5340899999737303 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.20423 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011000000000001010101100101110100001101011111000101110000011100011110101100010000000000000000000000000000 +78.9593 51.045485 +96.9705 6.011541 +152.9947 100 +381.2042 32.973523 + +# SampleName = 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID +# InChI = InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H +# InChIKey = KSEBMYQBYZTDHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5228000000272459 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.05011 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000000001000001000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +134.0369 100 +149.061 12.094082 +178.0264 26.911988 +193.0501 33.816388 + +# SampleName = Cyanidin-3, 5-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1 +# InChIKey = RDFLLVCQYHQOBU-ZOTFFYTFSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 304572.5253339546 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.14558 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +125.0234 12.307425 +147.0094 10.697432 +227.0353 11.269951 +255.0302 18.570437 +283.0253 80.083276 +284.0337 36.918806 +285.0411 96.703678 +446.086 35.287994 +447.0934 100 +609.1456 87.682165 + +# SampleName = Malvidin-3-O-glucoside chloride +# InChI = InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1 +# InChIKey = PXUQTDZNOHRWLI-OXUVVOBNSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 245559.21966995465 +# MSLevel = MS2 +# IonizedPrecursorMass = 491.11897 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +214.0277 16.625666 +226.0278 10.383354 +242.0219 12.628126 +254.0233 12.105371 +270.018 15.918409 +271.0252 12.04387 +299.0202 16.933169 +313.0368 49.241492 +314.0444 22.447724 +328.0599 55.483805 +329.067 100 +491.119 51.363264 + +# SampleName = Malvidin-3, 5-di-O-glucoside chloride +# InChI = InChI=1/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1/fC29H35O17/h32-33H/q+1 +# InChIKey = CILLXFBAACIQNS-BTXJZROQSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 326585.6279599546 +# MSLevel = MS2 +# IonizedPrecursorMass = 653.17179 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +271.0259 5.348889 +299.023 14.785185 +313.039 13.392593 +314.0441 24.244444 +327.0521 41.162963 +328.0602 11.022222 +329.0676 100 +490.109 18.385185 +491.1198 95.62963 +653.1718 39.140741 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5224639999994452 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.03988 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +92.0509 100 +136.0399 33.948276 + +# SampleName = Datiscetin-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = BJJCTXDEJUWVIC-QHWHWDPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5342599999949016 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15066 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +125.0252 8.945783 +133.0304 1.288404 +143.0493 1.260542 +151.0045 7.201054 +163.0047 1.292922 +171.0457 1.387048 +213.0569 5.805723 +255.0315 2.935241 +256.0393 1.192018 +257.0467 1.908133 +267.0319 6.685241 +284.0343 26.453313 +285.0414 100 +285.313 1.600151 +285.4634 3.573042 +286.0465 1.276355 +327.0538 1.20256 +593.1506 2.021084 + +# SampleName = Datiscetin-3-O-rutinoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = BJJCTXDEJUWVIC-QHWHWDPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5342599999949016 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15066 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +125.0263 13.595506 +151.0057 17.758646 +255.0338 10.957245 +267.0339 11.184883 +284.0368 20.895958 +285.0432 100 +593.1506 80.008755 + +# SampleName = Sucrose +# InChI = InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 +# InChIKey = CZMRCDWAGMRECN-UGDNZRGBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5255240000110462 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.10841 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000110000011100001010000000000100100000001001001110011000011110010010001011010101000111000000000000000000000000000 +59.0153 41.827057 +71.0149 80.125523 +85.0298 9.902371 +89.0247 68.779637 +101.0245 56.93166 +113.0244 33.521618 +119.035 23.165969 +131.0348 6.543933 +143.0344 9.637378 +161.0453 13.528591 +179.0558 49.04463 +341.1084 100 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.03954 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +119.0518 11.804475 +131.052 12.828307 +133.0312 17.991245 +147.0468 11.006809 +175.0395 100 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5272120000086034 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.06609 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +72.0099 13.07661 +93.035 13.636919 +119.05 38.080685 +163.0399 47.96251 +180.0661 100 + +# SampleName = Isookanin-7-glucoside +# InChI = InChI=1/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 +# InChIKey = DGGOLFCPSUVVHX-RTHJTPBESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5255240000110462 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10841 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +135.046 100 +151.0043 56.342957 +269.0485 10.164042 +287.0574 48.097113 +449.1084 48.272091 + +# SampleName = Gossypin +# InChI = InChI=1/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 +# InChIKey = SJRXVLUZMMDCNG-KKPQBLLMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5247000000281332 +# MSLevel = MS2 +# IonizedPrecursorMass = 479.08259 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +111.0088 5.37749 +139.0046 13.696156 +165.9901 5.233905 +166.997 8.193608 +194.9919 5.595183 +316.0247 6.52617 +317.0304 100 +479.0826 24.483557 + +# SampleName = Kaempferol-7-neohesperidoside +# InChI = InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 +# InChIKey = ZEJXENDZTYVXDP-CSJHBIPPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5342599998812148 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15066 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +284.0355 13.233321 +285.0425 100 +593.1506 52.396634 + +# SampleName = L-beta-Homoproline +# InChI = InChI=1/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = ADSALMJPJUKESW-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.515408000012485 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.08677 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000001000000110000001100001100100010000001100000100111001011011000011100000001101101111111010011000000000000000000000000000 +70.0661 100 +130.0868 47.884756 + +# SampleName = Luteolin-3', 7-di-O-glucoside +# InChI = InChI=1/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 +# InChIKey = BISZYPSIZGKOFA-IPOZFMEPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5288799999334515 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.14558 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +284.0344 24.873618 +285.0422 100 +447.0947 81.648236 +609.1456 44.681411 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5343879998918055 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.18196 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +151.0051 6.74103 +164.0128 11.355694 +242.0609 6.588144 +286.0518 8.981279 +301.0735 100 +609.1819 37.893916 + +# SampleName = Okanin-4'-O-glucoside +# InChI = InChI=1/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 +# InChIKey = XGEYXJDOVMEJNG-CMWLGVBASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5255240000110462 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10841 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011000000000100110000000001011100011000011110011110001011110101001111000000000000000000000000000 +107.0148 6.650335 +123.0098 9.406911 +134.0384 3.757091 +135.0457 100 +151.0046 55.028365 +269.0481 9.827231 +287.0576 48.813822 +313.0596 3.419288 +431.101 4.925219 +449.1084 48.710676 + +# SampleName = Diosmetin-7-O-neohesperidoside +# InChI = InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = VCCNKWWXYVWTLT-CYZBKYQRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.534324000000197 +# MSLevel = MS2 +# IonizedPrecursorMass = 607.16631 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +284.0341 78.954704 +299.0577 100 +607.1663 74.45993 + +# SampleName = 3-FORMYLINDOLE +# InChI = InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +# InChIKey = OLNJUISKUQQNIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5278440000040518 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.04496 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000000000000110010000000000010000001000101100101000011111000000000000000000000000000 +115.0437 3.766281 +116.0507 2.511939 +126.0357 2.473227 +144.045 100 +144.3465 4.48987 + +# SampleName = Ononin +# InChI = InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +# InChIKey = MGJLSBDCWOSMHL-MIUGBVLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5262839999886637 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.11858 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +252.0778 100 +267.1026 60.433191 +281.0579 9.542404 +341.1116 10.536913 +355.097 7.330689 +429.1186 13.99939 + +# SampleName = Maritimetin-6-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1 +# InChIKey = SYRURBPRFQUYQS-GHNMMOQISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5254600000057508 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09276 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000110000011100001011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +133.0298 18.895785 +135.0457 15.293509 +285.0413 100 +447.0928 26.997673 + +# SampleName = Luteolin-4'-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = UHNXUSWGOJMEFO-QNDFHXLGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5254600000625942 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09276 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +107.0146 3.101786 +133.0301 15.849164 +151.0045 7.1463 +175.0406 4.336547 +199.041 3.53133 +285.0405 100 +285.4636 3.556847 +447.0928 14.559115 + +# SampleName = Syringetin-3-O-galactoside +# InChI = InChI=1/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17+,19+,20-,23+/m1/s1 +# InChIKey = JMFWYRWPJVEZPV-UOCKATJYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.524828000038724 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.11389 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +230.0242 5.315265 +241.017 9.485619 +242.0246 23.03927 +258.0196 21.396571 +270.0205 8.4375 +272.0357 5.210177 +273.0432 24.134403 +286.0148 14.587942 +287.0555 6.761615 +301.039 21.706305 +315.0334 5.149336 +316.0612 7.920354 +329.0344 12.464049 +344.0561 53.954646 +345.0655 11.863938 +507.1139 100 + +# SampleName = 2-METHYLLACTIC ACID +# InChI = InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) +# InChIKey = BWLBGMIXKSTLSX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999839247 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.03954 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000000000000000000000000000100000000001001000010000000100000010010010100101100010000000000000000000000000000 +103.0395 100 + +# SampleName = Leupeptin +# InChI = InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16+,17+/m1/s1 +# InChIKey = GDBQQVLCIARPGH-IKGGRYGDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.537696000037613 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.28764 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000010011100101000001110010000100010101011100101110010001000010000001111100011110101111111110010000000000000000000000000000 +129.1033 11.817485 +228.1725 13.531442 +341.2566 13.412577 +383.2702 28.880368 +425.2876 100 + +# SampleName = Quercetin-4'-glucoside +# InChI = InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 +# InChIKey = OIUBYZLTFSLSBY-HMGRVEAOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5300799999758965 +# MSLevel = MS2 +# IonizedPrecursorMass = 463.08767 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +107.0145 11.4494 +121.0301 9.845626 +151.004 45.325901 +178.9991 18.306175 +300.0287 22.898799 +301.0363 100 +463.0877 32.825901 + +# SampleName = Isosakuranetin-7-O-neohesperidoside +# InChI = InChI=1/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = NLAWPKPYBMEWIR-SKYQDXIQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5297679999785032 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.18705 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +151.0048 10.3769 +164.0128 13.066869 +270.056 9.343465 +285.0782 100 +593.1871 87.355623 + +# SampleName = Isosakuranetin-7-O-neohesperidoside +# InChI = InChI=1/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = NLAWPKPYBMEWIR-SKYQDXIQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5297679999785032 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.18705 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +285.0773 100 +327.0885 5.556931 +593.1871 4.704345 + +# SampleName = Hinokitiol +# InChI = InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)/f/h11H +# InChIKey = FUWUEFKEXZQKKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5236240000101589 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.07593 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000001000001010100000000000000000000001000000000000100000000000001100000000000100010000011010100101100011000000000000000000000000000 +119.0682 5.176483 +145.9132 100 +162.9191 9.733651 + +# SampleName = Farnesol (mixture of isomers) +# InChI = InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ +# InChIKey = CRDAMVZIKSXKFV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.539451999998164 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.19055 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000010100000100000000100000001000000001100100110100000001011000000001101000001010001010100100010000000000000000000000000000 +143.92 22.365854 +144.9197 15.469512 +145.9212 34.646341 +160.9231 67.195122 +162.925 100 +204.8963 15.457317 +205.8968 43.085366 +220.905 87.865854 + +# SampleName = Vitexin-2''-O-rhamnoside +# InChI = InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +# InChIKey = LYGPBZVKGHHTIE-HUBYJIGHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5296399999679124 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.15575 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +175.005 5.69926 +283.0647 6.19885 +293.0482 100 +311.0603 14.049302 +413.091 43.911257 +577.1558 64.897288 + +# SampleName = Cystathionine +# InChI = InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 +# InChIKey = ILRYLPWNYFXEMH-WHFBIAKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5319279999866922 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.05962 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +120.0122 68.589342 +134.0275 100 +220.8603 11.977429 +221.0596 73.178683 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5227360000219505 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.03446 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +134.0369 15.142327 +135.0447 100 +179.0345 31.714109 + +# SampleName = alpha-Tocotrienol +# InChI = InChI=1/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 +# InChIKey = RZFHLOLGZPDCHJ-GDLZYMKVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.34191 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000010100000000000000100000011010001001000110110100000001111001000010101011101011010010101101111000000000000000000000000000 +90.5096 21.898239 +90.529 14.09002 +99.5146 100 +100.0169 9.694716 +100.5126 29.863014 +111.023 37.976517 +112.0194 16.023483 +133.068 9.060665 +161.0636 21.902153 +425.1541 55.381605 + +# SampleName = Apigenin 8-C-glucoside +# InChI = InChI=1/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 +# InChIKey = SGEWCQFRYRRZDC-VPRICQMDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.530839999953514 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.09784 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +117.0356 18.894289 +283.0634 64.933171 +311.0576 100 +341.0706 10.104496 +431.0978 67.436209 + +# SampleName = METHYL DIHYDROJASMONATE +# InChI = InChI=1/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 +# InChIKey = KVWWIYGFBYDJQC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5285639999783598 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.14909 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001001000000000001000101110100001001111001000100000010011011010110101100011000000000000000000000000000 +74.9912 69.689283 +75.9891 5.643627 +76.9708 16.819911 +76.9907 13.237159 +132.978 6.31896 +134.9567 100 +147.8949 8.744451 +149.0077 27.698161 +150.0112 5.65948 +150.9954 31.474318 +152.9689 22.079899 +164.8958 15.209258 +178.9294 70.38681 +192.9431 20.608751 +193.953 5.279011 +208.9779 74.825618 +225.0274 6.290425 + +# SampleName = 3-Hydroxy-3-Methylglutaric acid +# InChI = InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = NPOAOTPXWNWTSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5274199999973916 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.04502 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000000000010100000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +57.036 18.932087 +99.045 100 +101.0238 28.499016 +143.8891 16.683071 +160.8419 68.799213 +160.8917 37.529528 +161.045 61.17126 + +# SampleName = (S)-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 +# InChIKey = QWCKQJZIFLGMSD-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5225279999905297 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.05553 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +102.0555 100 + +# SampleName = N-Acetyl-DL-serine +# InChI = InChI=1/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/f/h6,9H +# InChIKey = JJIHLJJYMXLCOY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5217679999987013 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.04536 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100000011010010000000010001111100001000011001000010000101110000010100101111111110010000000000000000000000000000 +74.0271 100 +116.035 61.336032 +146.0454 71.821862 + +# SampleName = alpha-Methyl-DL-histidine +# InChI = InChI=1/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h10-11H +# InChIKey = HRRYYCWYCMJNGA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5305920000182596 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.07732 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000011000000001010110011000001000011000000010000001100100001111001000010000010100101000101100111111111011000000000000000000000000000 +80.0389 8.617259 +81.0468 7.118782 +86.0258 11.366497 +107.0618 51.269036 +122.0723 5.057868 +124.0887 11.005076 +151.0515 6.450761 +168.0773 100 + +# SampleName = 1,3-Dihydroxyacetone dimer +# InChI = InChI=1/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2 +# InChIKey = KEQUNHIAUQQPAC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5221039999980803 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.05559 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000000000100000011100000010000010000100100000001001001101011000011110010010001011010101000111000000000000000000000000000 +118.9434 5.393765 +135.0446 10.890074 +145.9557 5.947498 +148.9621 6.989336 +161.9517 21.222313 +162.9612 7.448728 +178.9324 100 +178.991 6.328958 + +# SampleName = D-(+)-Trehalose +# InChI = InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = HDTRYLNUVZCQOY-LIZSDCNHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5255240000110462 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.10841 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +59.0152 38.641304 +71.0148 63.195652 +85.0298 9.997826 +89.0249 56.184783 +101.0245 64.445652 +113.0245 28.380435 +119.0348 23.108696 +143.0354 9.020652 +161.0457 11.630435 +179.0561 41.902174 +341.1084 100 + +# SampleName = Ethanolamine phosphate +# InChI = InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) +# InChIKey = SUHOOTKUPISOBE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5283659999975043 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.01129 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001000000000000101000001100010000101010100101100000100010101000111000001110000011100101011111010010000000000000000000000000000 +78.9599 100 +140.0113 12.332072 + +# SampleName = 3-Indoxyl sulfate +# InChI = InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) +# InChIKey = BXFFHSIDQOFMLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5227040000193028 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.00178 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100010101000101000000010000100000011100011001100000110000000110111100110000110110011010101110001101011111000000000000000000000000000 +79.9588 100 +80.9665 52.91439 +132.046 53.351548 +212.0018 98.057073 + +# SampleName = 2-Methylglutaric acid +# InChI = InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) +# InChIKey = AQYCMVICBNBXNA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5228000000272459 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.05011 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100000000000010000000100110100001001000011000100110000011000000110101100010000000000000000000000000000 +83.0503 13.334169 +101.0606 100 +145.0501 60.616696 + +# SampleName = Xanthosine +# InChI = InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = UBORTCNDUKBEOP-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281039999545101 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.06788 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000011001000010010000001001010110110100011110011110010001100110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +108.0205 19.466713 +151.0259 100 +283.0679 21.087487 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5266440000184502 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.10287 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +71.0156 8.457839 +71.0512 26.675216 +88.0407 100 +99.0457 8.826547 +146.0816 61.141391 +218.1029 52.035909 + +# SampleName = Cysteine S-sulfate +# InChI = InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 +# InChIKey = NOKPBJYHPHHWAN-REOHCLBHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5183240000121714 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.96877 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000010000000000000000000000001100000001000001100101100000101000100000001001000101000010000001010100001100000000011101000110000101110000010100101111111010010000000000000000000000000000 +74.0082 54.365881 +79.9581 8.011223 +80.966 100 +112.9376 25.476992 +120.0123 35.982043 +136.0072 72.996633 +199.9688 70.953984 + +# SampleName = 4-Hydroxy-3-methoxymandelate +# InChI = InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/f/h12H +# InChIKey = CGQCWMIAEPEHNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5274199999973916 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.04502 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +137.0244 100 +138.0318 43.94198 +197.045 43.771331 + +# SampleName = 2-Hydroxyphenylacetic acid +# InChI = InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) +# InChIKey = CCVYRRGZDBSHFU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.03954 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000110000000001001100011000000100011010001010110101001111000000000000000000000000000 +107.0497 100 +151.0395 10.450909 + +# SampleName = N-Tigloylglycine +# InChI = InChI=1/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+/f/h8-9H +# InChIKey = WRUSVQOKJIDBLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5272119999801816 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.06609 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001000000000000000000000100000100000000010010001100010001010100001000011001000011000101100000010110101111111110010000000000000000000000000000 +74.0258 17.499494 +96.0463 8.801377 +110.0617 6.446649 +112.0772 42.174529 +156.0661 100 + +# SampleName = Cytidine-5'-diphosphate +# InChI = InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = ZWIADYZPOWUWEW-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5255600000282357 +# MSLevel = MS2 +# IonizedPrecursorMass = 402.01038 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100111110110010101111011111010111000000000000000000000000000 +78.9594 100 +110.0355 16.228188 +158.9241 56.590604 +304.0305 10.838926 +383.9996 15.563758 +402.0104 82.147651 + +# SampleName = N-Acetyl-DL-aspartic acid +# InChI = InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = OTCCIMWXFLJLIA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5263880000256904 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.04027 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010100000010001011100001010001001000011000100110000010000000111111110010000000000000000000000000000 +58.031 6.82338 +88.0404 100 +114.0202 17.229987 +115.0037 12.617535 +130.0506 23.614994 +156.0298 7.681067 +174.0403 51.550191 + +# SampleName = (-)-RIBOFLAVIN +# InChI = InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 +# InChIKey = AUNGANRZJHBGPY-SCRDCRAPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5283599999756916 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.13048 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000011000000000000000001001011110100100011110010110110011100110100001011110001110011001011110111110111011111111111111000000000000000000000000000 +212.0835 21.302301 +241.0736 12.860879 +243.0878 5.452406 +255.0891 100 +375.1305 17.931485 + +# SampleName = Methyl 5-chloro-5-oxovalerate +# InChI = InChI=1/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3 +# InChIKey = JCAZSWWHFJVFPP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5258280000077775 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.01622 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000100011000100010100001001000001010100000000011000000110101100010000000000000000000000000000 +145.8305 100 +162.8287 10.058939 + +# SampleName = DL-2-Hydroxyvaleric acid +# InChI = InChI=1/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/f/h7H +# InChIKey = JRHWHSJDIILJAT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.52817999998922 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.05519 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010000000101100100001001000011000000100000011000010110101100010000000000000000000000000000 +71.0507 63.061137 +116.9296 3.889696 +117.0552 100 + +# SampleName = 2-Oxobutyric acid +# InChI = InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) +# InChIKey = TYEYBOSBBBHJIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5280519999928401 +# MSLevel = MS2 +# IonizedPrecursorMass = 101.02389 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000101000000001001000001000100100000010000010110101100010000000000000000000000000000 +101.0239 100 + +# SampleName = 2-Oxovaleric acid +# InChI = InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) +# InChIKey = KDVFRMMRZOCFLS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999839247 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.03954 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000000000000101100100001001000001000100100000011000010110101100010000000000000000000000000000 +115.0395 100 + +# SampleName = Dulcitol +# InChI = InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 +# InChIKey = FBPFZTCFMRRESA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5321679999781281 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07123 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001000011000001110000010000011010101000010000000000000000000000000000 +59.0155 14.372111 +71.0151 39.021572 +73.03 7.29584 +83.016 5.970724 +85.0303 9.946071 +89.0252 16.490755 +101.0246 69.144838 +113.0239 5.631741 +119.0352 7.461479 +163.0613 12.384438 +181.0712 100 + +# SampleName = Mannose 6-phosphate +# InChI = InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6u/m1/s1/f/h11-12H +# InChIKey = NBSCHQHZLSJFNQ-QTVWNMPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226259999631111 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02192 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +78.9602 61.533009 +96.9699 100 +259.0219 17.993115 + +# SampleName = GLUTARIC ACID +# InChI = InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) +# InChIKey = JFCQEDHGNNZCLN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5227360000219505 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.03446 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +87.0453 100 +113.0249 13.14346 +131.0345 42.035865 + +# SampleName = Guanosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 +# InChIKey = RQFCJASXJCIDSX-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5230379999829893 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.0502 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000011001000010010001001001011110010100011110011110011001100110100001011110101100111101011110111010101111011111011111000000000000000000000000000 +78.9597 100 +96.9699 16.352413 +133.0149 10.16835 +150.0415 11.397306 +211.0005 23.131313 +362.0502 56.038159 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5219119999821942 +# MSLevel = MS2 +# IonizedPrecursorMass = 173.00864 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +85.0291 100 +129.0165 28.115474 + +# SampleName = 1,6-Anhydro-beta-D-Glucose +# InChI = InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = TWNIBLMWSKIRAT-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5274200000258134 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.04502 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000011001000000000000001000000000010000011100001010000001000100100000001001001100011000011110010010001011010101000111000000000000000000000000000 +143.8917 100 +160.8933 6.189439 + +# SampleName = Kynurenic acid +# InChI = InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) +# InChIKey = HCZHHEIFKROPDY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5270839999980126 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.03479 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000001000000000000000000001100000000000000000010111010001000000000000000111001100010001110100011110101110101111011111000000000000000000000000000 +144.0444 100 +188.0348 8.716404 + +# SampleName = 1,7-Dimethylxanthine +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) +# InChIKey = QUNWUDVFRNGTCO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5294960000128413 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.05692 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +107.0114 4.096301 +108.0235 5.933059 +122.0357 100 +135.0126 3.601879 +161.8861 12.190252 +162.8907 4.394598 +164.0334 22.2431 +178.8629 3.176747 +178.8889 5.606577 +179.0569 99.812096 + +# SampleName = 3-Methylxanthine +# InChI = InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) +# InChIKey = GMSNIKWWOQHZGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5294320000075459 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.04127 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000010000000000010000000001011110010100010011011110010001100010100001011110001100010001010100111000101100101111111111000000000000000000000000000 +79.0185 4.059083 +94.0422 8.310406 +122.0361 34.620811 +147.8946 3.013228 +149.01 3.17284 +150.0186 17.081129 +164.8959 6.348325 +165.0413 100 + +# SampleName = Glycocyamine +# InChI = InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) +# InChIKey = BPMFZUMJYQTVII-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.530463999993458 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.04602 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001000010000100010100000100000010011001000011000001100100000100101111111010010000000000000000000000000000 +74.0261 100 +115.9213 5.496002 +116.046 9.861681 + +# SampleName = 4-Pyridoxate +# InChI = InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) +# InChIKey = HXACOUQIXZGNBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.521768000027123 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.04536 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000010100010110000000000100110000000101001100010000011110011010001011111101111111000000000000000000000000000 +108.0458 72.546659 +138.0558 100 +182.0454 48.675497 + +# SampleName = 3-Hydroxymandelic acid +# InChI = InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) +# InChIKey = OLSDAJRAVOVKLG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5227360000219505 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.03446 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +121.0287 100 +123.0441 23.512647 +167.0345 12.199857 + +# SampleName = Mucate +# InChI = InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- +# InChIKey = DSLZVSRJTYRBFB-DUHBMQHGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5212799999867457 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.02977 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +71.0149 26.705864 +72.9944 10.301717 +85.0297 100 +133.0113 13.875909 +191.0189 18.45892 +197.805 9.173758 +209.0298 61.426582 + +# SampleName = L-(-)-Mandelic acid +# InChI = InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H +# InChIKey = IWYDHOAUDWTVEP-SSDOTTSWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.03954 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +107.0502 41.599038 +151.0395 100 + +# SampleName = MANDELIC ACID +# InChI = InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/f/h10H +# InChIKey = IWYDHOAUDWTVEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.03954 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100001010001010100101001111000000000000000000000000000 +107.0502 41.954091 +148.9006 3.42319 +151.0395 100 + +# SampleName = N-Acetyl-DL-glutamic acid +# InChI = InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) +# InChIKey = RFMMMVDNIPUKGG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5264520000025641 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.05592 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001110010000000010001011100001110001001000011000100110000011000000111111110010000000000000000000000000000 +100.0766 21.422434 +102.0561 100 +128.0347 99.28401 +144.0657 32.286396 +146.0462 9.837709 +170.0453 31.661098 +188.0559 67.78043 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5325160000211326 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.08386 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +108.0201 20.774865 +133.0154 37.270625 +150.0415 100 +282.0839 34.121049 + +# SampleName = 3,5-Dibromo-L-tyrosine +# InChI = InChI=1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H +# InChIKey = COESHZUDRKCEPA-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5313479999813353 +# MSLevel = MS2 +# IonizedPrecursorMass = 335.88711 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000001000000000000000000000000000001001001000010000000010010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +78.92 100 +261.8645 9.38911 +274.8714 18.891102 +335.8871 38.678619 + +# SampleName = 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID +# InChI = InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ +# InChIKey = NGSWKAQJJWESNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.03954 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +101.0121 1.035663 +118.9791 1.040964 +145.8717 47.228916 +162.8717 100 +163.0395 1.259518 + +# SampleName = Arachidonic acid +# InChI = InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+ +# InChIKey = YZXBAPSDXZZRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5342640000094434 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.23242 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +156.8889 41.230678 +159.8858 74.821641 +160.8858 100 +161.8904 26.040428 +162.8879 49.286564 +234.9044 32.104637 +272.785 31.688466 +302.7744 69.70868 +303.7733 49.2717 + +# SampleName = (2S)-2-Hydroxybut-3-enylglucosinolate +# InChI = InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1/f/h18H +# InChIKey = MYHSVHWQEVDFQT-AUYZFIFFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 0 +# MassError = -0.5238079999685397 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.99312 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001000000000100001100000011000011101101100100101011100101001100000111100110111001010100101100000010000101101111000111110010010101011011101010111000000000000000000000000000 +63.9656 18.363292 +71.9916 19.479659 +79.953 15.26017 +95.9553 12.630085 +96.8322 14.389782 +96.9578 81.333964 +98.9543 9.564806 +134.9138 85.752129 +135.9741 21.2772 +161.9234 11.28666 +167.8958 10.879849 +207.9108 59.167455 +245.9359 18.902554 +263.9386 100 +425.9931 13.58562 + +# SampleName = 3-Chloro-L-tyrosine +# InChI = InChI=1/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H +# InChIKey = ACWBBAGYTKWBCD-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.52486000001295 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.02712 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001001001000010000000110010001110000000011001100010010000100011010101110111111011111000000000000000000000000000 +72.0097 14.714286 +89.0396 17.807453 +117.0339 58.770186 +134.0603 9.590062 +153.0103 27.068323 +197.0006 58.968944 +214.0271 100 + +# SampleName = Gluconasturtiin +# InChI = InChI=1/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1/f/h21H +# InChIKey = CKIJIGYDFNXSET-LFHLZQBKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = -0.5292519999784417 +# MSLevel = MS2 +# IonizedPrecursorMass = 460.01385 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110000101100111000111110011111101011011101011111000000000000000000000000000 +63.9636 25.130952 +79.9577 15.59127 +96.9582 7.884921 +134.9123 63.293651 +297.956 100 +460.0139 7.396825 + +# SampleName = Carbamoyl-DL-aspartic acid +# InChI = InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) +# InChIKey = HLKXYZVTANABHZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5253559999971458 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.03552 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000011000000000000000000000011000000000001100010100000010100011100001010011001000011000100110100010100100111111010010000000000000000000000000000 +88.0422 44.994748 +115.0052 12.090336 +132.0317 100 +175.0355 5.330882 + +# SampleName = But-3-enylglucosinolate +# InChI = InChI=1/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1/f/h17H +# InChIKey = PLYQBXHVYUJNQB-ZHVGPZTNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MassError = -0.5291879999731464 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.9982 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000100001100000011000011101101100100101011100101001100000111100110111001000100101100000110000101101111000111110010011101011011101010111000000000000000000000000000 +63.9637 22.496863 +79.9599 17.227102 +95.9541 19.190715 +96.9628 12.741531 +134.9161 44.849435 +247.945 100 +409.9982 11.61857 + +# SampleName = D-Tartaric acid +# InChI = InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1/f/h7,9H +# InChIKey = FEWJPZIEWOKRBE-LWMBPPNESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5219119999821942 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.00864 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000001001000010000100110000010000010100101000010000000000000000000000000000 +59.0158 8.522285 +72.9935 30.242297 +74.9899 5.943763 +87.0094 65.180975 +103.0044 8.66886 +104.9287 7.418486 +148.903 17.831289 +149.0086 100 + +# SampleName = Glycyrrhizate +# InChI = InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H +# InChIKey = LPLVUJXQOOQHMX-QWBHMCJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5399039998792432 +# MSLevel = MS2 +# IonizedPrecursorMass = 821.39597 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000000000011100000011010001001000100110101001001111011000110111010111011010110101100111000000000000000000000000000 +351.0589 29.390018 +821.396 100 + +# SampleName = Zearalenone +# InChI = InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 +# InChIKey = MBMQEIFVQACCCH-LBPRGKRZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5278040000575857 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.13892 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000000000000000100000000000010000000001010001001000110110100001001111011000110110011011001010110101101111000000000000000000000000000 +130.0453 17.115623 +131.0527 38.078732 +147.0482 10.698193 +149.0641 11.158703 +160.0201 16.355534 +175.0435 32.062392 +187.0442 13.750928 +273.1557 18.898242 +317.1389 100 +317.585 18.989849 + +# SampleName = Guanosine 5'-diphosphoglucose +# InChI = InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1 +# InChIKey = MVMSCBBUIHUTGJ-LRJDVEEWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5269799999041425 +# MSLevel = MS2 +# IonizedPrecursorMass = 604.06935 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000011001000010010001001001011110110100011110011110011001100110100001011111101100111101111110111110101111011111011111000000000000000000000000000 +78.9601 80.804954 +96.9701 14.556244 +158.9257 13.126935 +211.0018 15.572755 +241.0127 18.653251 +362.052 82.714138 +424.0093 10.794634 +604.0693 100 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5234639999969204 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.01195 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +63.9627 100 +64.9719 26.168004 +108.0119 50.165172 + +# SampleName = MALEIC ACID +# InChI = InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H +# InChIKey = VZCYOOQTPOCHFL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226079999971489 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.00316 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000001001000010000100110000010000000100101000010000000000000000000000000000 +71.0156 100 +114.9329 5.529412 +115.0032 46.117647 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226259999631111 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02192 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +78.9599 100 +96.9702 23.01919 +138.9801 9.270789 +241.0119 15.074627 +259.0219 29.987207 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5234839999843643 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.07297 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +92.0259 11.302719 +108.0207 15.996115 +135.031 100 +267.073 38.748613 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5217679999987013 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.04536 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +102.0559 100 +128.0353 58.726555 +146.0454 66.722606 + +# SampleName = Cyanidin-3-O-rhamnoside +# InChI = InChI=1S/C21H20O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-8,17-19,21,26-28H,1H3,(H3-,22,23,24,25)/p+1/t8-,17-,18+,19+,21-/m0/s1 +# InChIKey = USWXMMRFOWNEOR-VWLKIGRWSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 215548.65435395465 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.09784 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000010000000010010001000000110000001001011100010000010110011110001010000101101111000000000000000000000000000 +147.0089 18.583043 +211.0405 12.038973 +255.0306 16.311782 +284.0336 91.482772 +285.0417 100 +431.0978 72.254484 + +# SampleName = Glucuronate +# InChI = InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6u/m0/s1/f/h10H +# InChIKey = AEMOLEFTQBMNLQ-AQKNRBDQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5266599999913524 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.03485 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010100101000111000000000000000000000000000 +59.016 34.89094 +71.0157 68.531879 +72.9947 82.508389 +73.031 31.619128 +85.0303 59.622483 +89.0246 16.065436 +95.0144 16.166107 +101.025 32.651007 +103.0044 28.63255 +113.0249 100 +131.036 25.402685 +193.0349 51.736577 + +# SampleName = Galactinol +# InChI = InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 +# InChIKey = VCWMRQDBPZKXKG-DXNLKLAMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5255240000110462 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.10841 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000000001001100011000011110010110001011010101000111000000000000000000000000000 +59.0154 29.599243 +71.0153 50.962449 +85.0303 17.113706 +87.0095 21.657726 +89.025 44.661828 +101.025 53.507942 +113.0249 20.490165 +119.0351 10.939308 +143.0351 12.90628 +161.0456 42.063743 +179.0563 59.282634 +341.1084 100 + +# SampleName = MANNITOL +# InChI = InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 +# InChIKey = FBPFZTCFMRRESA-KVTDHHQDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5321679999781281 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07123 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001000011000001110000010000011010101000010000000000000000000000000000 +59.0155 15.969654 +71.015 56.37743 +73.0307 8.809862 +85.0297 10.848743 +89.0247 26.282598 +101.0247 47.06496 +113.0245 6.002845 +119.0359 7.809388 +163.0605 12.465624 +181.0712 100 + +# SampleName = D-(+)-Melezitose +# InChI = InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 +# InChIKey = QWIZNVHXZXRPDR-WSCXOGSTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5289440000524337 +# MSLevel = MS2 +# IonizedPrecursorMass = 503.16123 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000110000011100001010000000000100100000001001001110011000011110010110001011010101000111000000000000000000000000000 +59.0161 19.766693 +71.0158 36.110217 +89.0257 35.136766 +101.0256 57.6428 +113.0255 36.49638 +119.036 14.879324 +131.0363 16.484312 +143.0363 12.622687 +161.0468 14.014481 +179.0578 25.309735 +323.1015 46.983105 +503.1612 100 + +# SampleName = DL-Glyceric acid +# InChI = InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) +# InChIKey = RBNPOMFGQQGHHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226719999882334 +# MSLevel = MS2 +# IonizedPrecursorMass = 105.01881 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011000000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +72.9937 9.588095 +75.0082 9.903571 +105.0188 100 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 +# InChIKey = OVBPIULPVIDEAO-LBPRGKRZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5253279999806182 +# MSLevel = MS2 +# IonizedPrecursorMass = 440.13188 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +132.0442 44.35968 +175.0497 44.597299 +195.8123 22.586293 +197.8094 24.424712 +199.8086 11.623312 +311.0908 45.285143 +396.1439 18.596798 +440.1319 100 + +# SampleName = Adenosine 3'-monophosphate +# InChI = InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2 +# InChIKey = LNQVTSROQXJCDD-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5284180000444394 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.05528 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000000001000010010001001001010110111100010110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +78.9602 100 +96.9704 25.924703 +134.0473 57.199472 +211.0013 95.574637 +346.0553 49.088507 + +# SampleName = Delphinidin +# InChI = InChI=1/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1/fC15H11O7/h16-21H/q+1 +# InChIKey = JKHRCGUTYDNCLE-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 150517.16144395462 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.03485 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000010000000010010001000000010000000000011100010000010110011110001010000101001111000000000000000000000000000 +156.8993 36.866049 +160.894 30.791912 +208.9769 20.808762 +268.9517 20.699242 +283.0015 67.093513 +284.9957 37.228307 +300.7894 33.757372 +300.9888 20.657119 +301.0349 100 + +# SampleName = Maltotriose +# InChI = InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +# InChIKey = FYGDTMLNYKFZSV-DZOUCCHMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5289440000524337 +# MSLevel = MS2 +# IonizedPrecursorMass = 503.16123 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +59.0152 12.375367 +71.0154 31.741935 +73.0307 32.815249 +81.035 4.160704 +83.0141 7.917889 +85.0294 7.208211 +87.0099 4.127859 +89.0252 20.480938 +97.0303 30.076246 +101.0247 59.354839 +113.0264 18.093842 +115.0403 8.29912 +119.0352 10.832845 +125.0227 3.755425 +143.0372 11.841642 +161.0462 100 +179.0566 39.167155 +221.0674 31.589443 +263.0819 8.521994 +281.0894 6.826979 +341.1096 18.26393 +383.1235 26.070381 +425.1311 6.363636 +443.1507 4.407625 +503.1612 3.687977 + +# SampleName = TRANS-ORTHO-COUMARIC ACID +# InChI = InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H +# InChIKey = PMOWTIHVNWZYFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.03954 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +119.0501 43.081395 +162.8392 100 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5270839999980126 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.03479 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +128.0348 100 + +# SampleName = Quercetin-3-D-xyloside +# InChI = InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1 +# InChIKey = PZZRDJXEMZMZFD-BWYUNELBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5253960000004554 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.07711 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0056 11.980155 +179.0009 5.927524 +199.0434 5.131579 +227.0377 8.034944 +243.0329 23.252804 +255.0331 36.863676 +271.0276 76.747196 +300.03 100 +301.0391 59.037964 +433.0771 70.405522 + +# SampleName = Orotic acid +# InChI = InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) +# InChIKey = PXQPEWDEAKTCGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5206080000164093 +# MSLevel = MS2 +# IonizedPrecursorMass = 155.00931 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010010110000000100010010001001101001100010000010110111010001000101101011111000000000000000000000000000 +111.0192 100 +155.0093 4.508076 + +# SampleName = Peonidin-3-O-alpha-arabinopyranoside +# InChI = InChI=1S/C21H20O10/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20/h2-7,14,18-19,21,25-27H,8H2,1H3,(H2-,22,23,24)/p+1 +# InChIKey = KRUPPTWQKIEURV-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 215548.65435395465 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.09784 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011101000010010011000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +183.0451 11.155877 +199.0407 9.654071 +211.0409 15.407058 +227.0354 30.369547 +255.0305 33.439844 +283.0264 69.074743 +284.0317 21.005835 +298.0492 100 +299.057 67.810503 +431.0978 57.335371 + +# SampleName = Peonidin +# InChI = InChI=1/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1/fC16H13O6/h17-20H/q+1 +# InChIKey = XFDQJKDGGOEYPI-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 149527.53372195462 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.05559 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100010001000010000000001000000000000000010001000010010001000000110000000000011100010000010110011110001010000101101111000000000000000000000000000 +134.9682 19.705802 +151.0029 27.594661 +207.0281 26.987197 +208.9967 12.312721 +256.062 9.008445 +266.9895 24.922364 +283.0225 55.843095 +284.0571 17.104331 +299.0556 100 + +# SampleName = Cyanidin-3-O-alpha-arabinopyranoside +# InChI = InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20-/m0/s1 +# InChIKey = KUCVMQMKRICXJC-DEYWJSPQSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 208540.82938595462 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.08219 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010011000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +125.025 5.018226 +147.0085 10.18226 +148.0162 6.044957 +183.0464 5.143378 +211.0413 8.617254 +227.0353 8.675577 +239.0367 5.948967 +255.0306 16.342649 +256.0384 7.032807 +283.0255 10.591738 +284.0338 100 +285.0412 24.507898 +417.0822 49.356015 + +# SampleName = Delphinidin-3-O-beta-glucopyranoside +# InChI = InChI=1/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1/fC21H21O12/h23-27H/q+1 +# InChIKey = XENHPQQLDPAYIJ-PEVLUNPASA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 231543.56973395465 +# MSLevel = MS2 +# IonizedPrecursorMass = 463.08767 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +125.0252 16.02262 +147.0079 9.118756 +227.0337 9.085768 +255.0306 10.942507 +271.0269 18.727615 +299.0197 13.590952 +300.0284 100 +301.0357 46.559849 +463.0877 74.222432 + +# SampleName = Petunidin-3-O-beta-glucopyranoside +# InChI = InChI=1/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1/fC22H23O12/h24-27H/q+1 +# InChIKey = CCQDWIRWKWIUKK-QKYBYQKWSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 238551.39470195462 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.10332 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +125.0244 22.38676 +187.0401 9.60511 +199.04 7.752613 +215.034 12.57259 +227.0363 11.515679 +243.0302 23.318815 +253.0157 6.416957 +255.0291 11.260163 +271.0265 32.491289 +272.0314 6.469222 +299.0209 62.86295 +300.0279 24.454123 +314.0438 100 +315.0522 81.475029 +477.1033 99.796748 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5327399999828231 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.11378 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +134.047 100 +383.1138 27.274775 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5222240000364309 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.02827 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +141.044 15.2405 +172.0106 9.865799 +173.0156 100 +200.0283 75.352113 + +# SampleName = Quercetin-3,4'-O-di-beta-glucopyranoside +# InChI = InChI=1/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 +# InChIKey = RPVIQWDFJPYNJM-DEFKTLOSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -141.02349999984654 +# MSLevel = MS2 +# IonizedPrecursorMass = 625 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0036 17.751246 +178.9998 12.803726 +255.0343 10.919706 +271.0287 33.678824 +299.0255 39.281029 +300.0315 93.308843 +301.0391 94.122278 +462.0816 10.842299 +463.0919 100 +625.1474 66.321176 + +# SampleName = Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1/fC26H29O15/h28-31H/q+1 +# InChIKey = ZPPQIOUITZSYAO-AOBOYTTNSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 289567.2376759546 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.13501 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010011000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +255.0299 12.77622 +283.027 10.897364 +284.034 100 +339.0522 9.945036 +579.135 74.739204 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 304572.5253339546 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.14558 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +125.0249 10.53125 +299.0208 9.709375 +300.029 71.078125 +301.0373 26.15625 +609.1456 100 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 304572.5253339546 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.14558 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +125.0246 10.754717 +299.0199 3.606469 +300.0286 100 +301.0364 32.596586 +315.0518 5.725966 +609.1456 4.362084 + +# SampleName = Palatinose +# InChI = InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 +# InChIKey = PVXPPJIGRGXGCY-TZLCEDOOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5255240000110462 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.10841 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000110000011100001010000010000100100000001001001110011000011110010010001011010101000111000000000000000000000000000 +59.015 37.208297 +71.0148 82.270959 +73.0305 8.43885 +83.0141 6.410977 +85.0298 9.958946 +89.0237 59.820657 +101.0234 100 +113.0233 29.872515 +119.0333 27.031115 +131.0331 8.868842 +143.0345 11.938202 +161.0447 21.445549 +179.0539 84.917891 +221.0646 58.362143 +341.1084 5.668755 + +# SampleName = Peonidin-3,5-O-di-beta-glucopyranoside +# InChI = InChI=1/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1/fC28H33O16/h31-32H/q+1 +# InChIKey = IPVSUYLZIAYTOK-DPOJTEBASA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 311580.35030195466 +# MSLevel = MS2 +# IonizedPrecursorMass = 623.16123 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +147.0073 5.439909 +283.0272 9.376417 +284.0342 23.14059 +297.0421 35.907029 +298.0521 10.833333 +299.0569 100 +460.1021 15.005669 +461.1102 83.333333 +623.1613 30.391156 + +# SampleName = Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1/fC27H31O16/h30-33H/q+1 +# InChIKey = SXYMMDGPXYVCER-WGNLCONDSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 304572.52533395455 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.14558 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +147.0093 5.226099 +255.0323 10.621075 +256.0392 6.244243 +283.0255 11.79344 +284.0338 100 +285.0416 7.627355 +339.0533 13.007676 +609.1456 79.762736 + +# SampleName = Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside) +# InChI = InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1 +# InChIKey = TWYYVOVDSNRIJM-AFAGGVQESA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 297564.7003659546 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.12993 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010011000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +271.0254 12.388957 +299.0219 14.114744 +300.0285 100 +355.0489 11.312461 +595.1299 88.124614 + +# SampleName = Ethionine +# InChI = InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = GGLZPLKKBSSKCX-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5236560000128065 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0589 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010001001101010100011001001010000001100000001100101111111110010000000000000000000000000000 +61.0135 100 +144.8911 28.02336 +161.8938 65.408805 +162.0589 40.781671 +162.893 11.275831 + +# SampleName = E-3,4,5'-Trihydroxy-3'-glucopyranosylstilbene +# InChI = InChI=1/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 +# InChIKey = PERPNFLGJXUDDW-OUUBHVDSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -119.10628400005407 +# MSLevel = MS2 +# IonizedPrecursorMass = 405 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011000000000100110000000001011100011000011110011110001011010101001111000000000000000000000000000 +159.0434 16.132846 +201.0559 12.521496 +241.0499 45.77601 +242.0522 30.374033 +243.0645 100 +405.1158 21.184437 + +# SampleName = METHYL SALICYLATE +# InChI = InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 +# InChIKey = OSWPMRLSEDHDFF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.03954 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +67.0363 23.232746 +95.0369 33.313415 +123.0373 100 +134.9916 8.885569 +136.0484 9.055871 +151.0395 51.598446 + +# SampleName = Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside +# InChI = InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 +# InChIKey = BXEZTCOKOLHMKY-PJUZUSDESA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 465625.1488759546 +# MSLevel = MS2 +# IonizedPrecursorMass = 931.25083 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +125.0277 9.188691 +314.0509 12.581438 +315.0605 74.615857 +476.1081 4.910879 +477.1162 100 +623.1734 30.024585 +643.1888 6.957591 +769.2147 85.125999 +931.2509 3.850031 +931.2856 3.738168 + +# SampleName = Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside +# InChI = InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 +# InChIKey = BXEZTCOKOLHMKY-PJUZUSDESA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 465625.1488759546 +# MSLevel = MS2 +# IonizedPrecursorMass = 931.25083 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +125.0238 10.449038 +207.0256 3.054882 +299.025 6.52459 +300.0295 4.613685 +313.0379 5.416964 +314.0438 33.200285 +315.0516 81.325731 +329.073 3.490378 +476.0928 5.42623 +477.1069 56.650036 +623.1641 17.655025 +643.1786 3.582324 +769.1973 64.148254 +931.2509 100 + +# SampleName = trans-4-Hydroxy-L-proline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 +# InChIKey = PMMYEEVYMWASQN-DMTCNVIQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5271479999748863 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.05044 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +71.0155 4.319167 +84.0463 4.49841 +128.0353 34.981208 +130.0504 100 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5327720000423142 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.14646 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +107.036 8.018707 +133.0396 9.630102 +134.0469 100 +200.0946 6.379677 +218.1049 42.453231 +266.0894 29.443027 +350.1465 19.878827 + +# SampleName = THYMINE +# InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +# InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5214319999993222 +# MSLevel = MS2 +# IonizedPrecursorMass = 125.03513 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000010000000000010000000000010010000000010010000110000000100010110001001100001100010000010100111000001000001101111111000000000000000000000000000 +125.0351 100 + +# SampleName = Deoxycholate +# InChI = InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 +# InChIKey = KXGVEGMKQFWNSR-LLQZFEROSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5437600000277598 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.28484 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +327.271 5.123095 +343.2659 5.635014 +345.2823 12.102384 +391.2849 100 + +# SampleName = Kaempferol-3,7-O-bis-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 +# InChIKey = PUPKKEQDLNREIM-QNSQPKOQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5496399999174173 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.15573 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110011010100101101111000000000000000000000000000 +255.031 27.540501 +283.0259 70.5081 +284.0326 12.442931 +285.0416 100 +286.047 11.570324 +430.0936 23.564065 +431.1006 49.300442 +577.1557 76.012518 +578.1663 16.0162 + +# SampleName = Uridine 5'-diphospho-N-acetylglucosamine +# InChI = InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 +# InChIKey = LFTYTUAZOPRMMI-CFRASDGPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.523663999956625 +# MSLevel = MS2 +# IonizedPrecursorMass = 606.07377 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000100000001001000011001000010000001001001111010110100011110011111001000100110100001011111101100111100111110110110101011111111110111000000000000000000000000000 +78.9599 75.867508 +96.9698 31.273659 +111.0203 21.451104 +158.9251 88.485804 +174.98 11.080442 +176.9359 39.865931 +260.9575 14.329653 +264.0286 6.92429 +272.9576 100 +282.0388 74.881703 +300.0489 12.677445 +305.019 15.319401 +323.0292 17.121451 +343.9947 5.883281 +362.005 15.114353 +384.9844 72.318612 +402.9955 16.411672 +606.0738 5.567823 + +# SampleName = Xanthosine-5'-monophosphate +# InChI = InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1/f/h12-13,19-20H +# InChIKey = DCTLYFZHFGENCW-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.528626000004806 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.03421 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000110000100001000011001000010010001001001010110010100011110011110011001100110100001001110101100111101111110111010101111111111011111000000000000000000000000000 +78.9602 69.176916 +96.97 44.48439 +108.0205 25.922422 +120.9695 5.130558 +151.026 100 +211.0015 92.261116 +363.0342 66.546831 + +# SampleName = a-Methylserine +# InChI = InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) +# InChIKey = CDUUKBXTEOFITR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5271479999890971 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05044 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000000000000101000011000010000000010000101100100000011001000010000001100000010100101111111110010000000000000000000000000000 +88.0401 19.948394 +118.0504 100 + +# SampleName = 4-Methylthiobutyl glucosinolate +# InChI = InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8- +# InChIKey = GKUMMDFLKGFCKH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5483160000494536 +# MSLevel = MS2 +# IonizedPrecursorMass = 420.04567 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.9939 56.019581 +79.9601 14.808016 +95.9546 64.066085 +96.9622 100 +420.0457 81.505278 +420.561 7.891999 + +# SampleName = Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = JYXSWDCPHRTYGU-VYARGGPUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5542599999444064 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15064 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +227.0365 6.4298 +255.0308 33.843772 +256.037 5.216793 +283.0258 100 +284.0338 27.52925 +285.0428 53.802478 +286.0473 5.992774 +430.0934 40.244322 +431.1008 14.987956 +447.0956 61.768754 +448.1012 8.964212 +593.1506 89.624914 +594.1625 18.27254 + +# SampleName = Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = JYXSWDCPHRTYGU-RVCYDTIBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5542600000580933 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15064 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +255.0312 32.413911 +283.0258 100 +284.0337 20.935412 +285.0427 75.278396 +286.0478 8.377591 +430.0942 39.283879 +431.1021 32.24259 +447.0972 32.996402 +593.1506 95.854035 +594.1635 19.68477 + +# SampleName = Isorhamnetin-3-Glucoside-4'-Glucoside +# InChI = InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 +# InChIKey = VKVBSQRURLRCHO-QDYVESOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 639.1561 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +243.0271 8.59944 +255.0282 7.346939 +271.0252 17.17487 +299.0206 27.503001 +300.0261 26.610644 +314.0442 31.660664 +315.0506 77.511004 +316.0539 10.352141 +623.1612 100 +624.1628 24.613846 + +# SampleName = Isorhamnetin-3-Galactoside-6''-Rhamnoside +# InChI = InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-ZLADREHTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5489440000019385 +# MSLevel = MS2 +# IonizedPrecursorMass = 623.16121 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +243.0309 12.254596 +255.0315 6.202867 +271.0265 19.211592 +285.0426 6.165472 +299.0215 41.586164 +300.0293 19.912745 +314.0447 51.776254 +315.0528 45.715176 +316.0588 5.487691 +623.1612 100 +624.173 27.002181 + +# SampleName = Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside +# InChI = InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 +# InChIKey = DDELFAUOHDSZJL-CPGGTDLHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5530600000156483 +# MSLevel = MS2 +# IonizedPrecursorMass = 739.20855 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +283.0245 10.384615 +284.0317 27.94599 +285.0396 14.623568 +430.0906 32.234043 +431.0957 7.705401 +593.1517 100 +594.157 29.140753 +739.2086 6.040098 + +# SampleName = Kaempferol-3-O-alpha-L-arabinoside +# InChI = InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1 +# InChIKey = RNVUDWOQYYWXBJ-BWYUNELBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5507760000114104 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.08217 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +183.0454 9.83871 +227.0349 90.180266 +255.0304 90.607211 +256.0367 12.685009 +284.0327 88.946869 +285.0406 26.627135 +417.0822 100 +418.0907 9.127135 + +# SampleName = Kaempferol-3-Glucuronide +# InChI = InChI=1/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1/f/h29H +# InChIKey = FNTJVYCFNVUBOL-ZUGPOPFOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5500159999769494 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.072 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +113.0247 12.948883 +229.0511 14.29768 +285.0405 100 +461.072 32.216495 + +# SampleName = Isorhamnetin-3-Glucoside-4'-Glucoside +# InChI = InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 +# InChIKey = VKVBSQRURLRCHO-QDYVESOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 639.1561 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +299.0186 7.263784 +300.0281 10.010248 +314.0449 38.92191 +315.0522 100 +316.0577 13.045706 +623.1612 8.686206 + +# SampleName = alpha-D-Glucose-1,6-diphosphate +# InChI = InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1/f/h10-11,13-14H +# InChIKey = RWHOZGRAXYWRNX-VFUOTHLCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.523148000013407 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.98825 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000111110010010101011010101000111000000000000000000000000000 +78.9603 84.735202 +96.9701 44.548287 +138.9821 6.551402 +158.9291 11.535826 +205.8559 5.512461 +241.0126 100 +294.8416 5.05919 +294.9989 8.747664 +338.9883 32.632399 + +# SampleName = Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside +# InChI = InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 +# InChIKey = UYVBMGULWGRDQT-KABOUGNXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5530600000156483 +# MSLevel = MS2 +# IonizedPrecursorMass = 739.20855 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +284.0319 24.95693 +285.0392 100 +286.0448 14.698512 +739.2086 58.974158 +740.2125 20.743931 + +# SampleName = 3' 4' 5 7-tetrahydroxyflavanone +# InChI = InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 +# InChIKey = SBHXYTNGIZCORC-ZDUSSCGKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.522104000026502 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.05559 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +65.005 6.681759 +107.0147 13.686934 +134.0383 9.732643 +135.0453 100 +151.0033 61.01768 +287.0556 18.227684 + +# SampleName = Kaempferol-3-O-(6""-p-coumaroyl)-glucoside +# InChI = InChI=1/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 +# InChIKey = DVGGLGXQSFURLP-FIZCXTQCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5548919998545898 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.12951 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +145.0282 7.850746 +151.0025 3.773134 +163.039 3.191045 +227.0347 2.732537 +255.0293 8.223881 +256.0368 3.701493 +257.0443 3.680597 +284.0313 84.835821 +285.039 100 +286.0446 11.071642 +307.0822 3.537313 +447.094 4.134328 +593.1295 4.423881 + +# SampleName = Myricetin-3-Galactoside +# InChI = InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1 +# InChIKey = FOHXFLPXBUAOJM-LIBJPBHASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5446999999776381 +# MSLevel = MS2 +# IonizedPrecursorMass = 479.08257 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0035 6.075346 +178.9982 5.703386 +214.0279 8.51216 +242.0225 6.895565 +243.03 6.013352 +259.0256 9.232237 +270.0177 7.463042 +271.0251 44.926085 +287.0204 26.647592 +316.0225 100 +317.0294 23.195041 +479.0826 87.792084 +480.0884 10.429185 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5500800000390882 +# MSLevel = MS2 +# IonizedPrecursorMass = 463.08765 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +151.0036 9.36148 +178.9983 8.616106 +214.0278 9.60907 +242.0228 7.888976 +243.031 7.800365 +259.0255 10.724524 +270.0187 8.858483 +271.0258 49.126922 +272.0313 5.269742 +287.0208 30.388324 +316.0228 100 +317.0315 31.74355 +463.0876 88.741204 +464.096 12.991921 + +# SampleName = 7-Methylquercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside +# InChI = InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22-,24+,25-,26+,27+,28+,30+,32+,33-,34-/m0/s1 +# InChIKey = NMGVHLDIHNFGQB-OTCPXFHUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5577439998205591 +# MSLevel = MS2 +# IonizedPrecursorMass = 769.21911 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +271.0261 5.010846 +299.0201 22.292675 +314.0435 50.792591 +315.0518 37.810779 +769.2191 100 +770.2275 29.234106 + +# SampleName = beta-Nicotinamide adenine dinucleotide +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5258039999489483 +# MSLevel = MS2 +# IonizedPrecursorMass = 662.10132 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100001001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +78.9601 29.592867 +96.9702 6.399731 +134.0472 14.591184 +158.9254 23.250336 +272.958 20.339838 +328.0471 14.150404 +346.0551 8.058546 +408.013 12.049125 +426.0234 10.22039 +540.0526 100 +662.1013 7.04576 + +# SampleName = Myricetin-3-Xyloside +# InChI = InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1 +# InChIKey = SBEOEJNITMVWLK-CFSKSFDZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5500159999769494 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.072 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +214.027 9.051142 +242.0225 7.124477 +243.0298 7.027983 +259.0252 9.84561 +270.0176 7.767771 +271.0257 44.226439 +287.0205 27.806369 +316.0226 100 +317.0306 14.924413 +449.072 76.262464 +450.0789 6.825346 + +# SampleName = Kaempferol-3-O-alpha-L-rhamnoside +# InChI = InChI=1/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 +# InChIKey = SOSLMHZOJATCCP-AEIZVZFYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5508399999598623 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.09782 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +183.0447 6.527426 +211.0404 5.911392 +227.0352 56.371308 +229.0517 11.109705 +255.0306 71.223629 +256.0369 8.843882 +257.0468 7.025316 +284.0334 63.417722 +285.041 100 +286.0453 6.772152 +431.0978 74.725738 +432.1087 6.561181 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5454600000689425 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09274 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +183.0461 8.680486 +227.0359 84.472793 +228.0409 6.129161 +255.0314 90.910903 +256.0389 13.476181 +284.034 73.629659 +285.0432 34.482759 +447.0927 100 +448.1042 9.816623 + +# SampleName = 1,2-BENZENEDIOL +# InChI = InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H +# InChIKey = YCIMNLLNPGFGHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5234319999942727 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.02898 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000010000000000001100010000000100011000001010000101001111000000000000000000000000000 +81.0349 9.701835 +91.0183 29.197248 +108.0193 99.633028 +109.029 100 + +# SampleName = 2'-Deoxycytidine-5'-diphosphate +# InChI = InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 +# InChIKey = FTDHDKPUHBLBTL-SHYZEUOFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5270600000244485 +# MSLevel = MS2 +# IonizedPrecursorMass = 388.03107 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000010001000010000001001001111010010100011110001111001010100111100001011110101111111100111110110010101111011111010111000000000000000000000000000 +105.0778 100 +106.0825 14.931951 +121.073 14.620868 +387.1988 37.375243 +388.2008 19.799093 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5266599999913524 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.03485 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +65.005 11.372931 +83.0142 9.397274 +107.0138 22.512171 +121.0301 16.728335 +149.0228 6.109056 +151.0036 52.619279 +160.8948 5.776047 +178.999 23.82668 +282.9939 5.235638 +300.785 6.167478 +301.0349 100 + +# SampleName = Quercetin-3-Arabinoside +# InChI = InChI=1/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 +# InChIKey = PZZRDJXEMZMZFD-IEGSVRCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5453960000068037 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.07709 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0037 7.240598 +227.0362 6.748981 +243.031 19.397372 +255.0312 32.328953 +271.026 67.353874 +272.0317 6.483915 +300.0282 100 +301.0369 30.720435 +433.0771 72.134119 +434.0872 6.57227 + +# SampleName = Quercetin-3-(6''-malonyl)-Glucoside +# InChI = InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1 +# InChIKey = NBQPHANHNTWDML-UJKBSQBPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5440039999484725 +# MSLevel = MS2 +# IonizedPrecursorMass = 549.08805 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011101011000111110011110001011110101001111000000000000000000000000000 +101.0141 17.735584 +181.1069 19.978903 +225.0899 23.734177 +255.0084 30.970464 +271.0041 54.873418 +300.0042 100 +301.0112 53.50211 +302.0136 16.884669 +387.1231 30.661041 +505.0595 98.030942 +549.0881 26.230661 +549.168 53.987342 + +# SampleName = 3-FORMYLINDOLE +# InChI = InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +# InChIKey = OLNJUISKUQQNIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5478440000104001 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.04494 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000000000000110010000000000010000001000101100101000011111000000000000000000000000000 +115.0453 5.842156 +144.0449 100 +144.3449 12.672441 + +# SampleName = Sabinene +# InChI = InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3 +# InChIKey = NDVASEGYNIMXJL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5134880000241537 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.13299 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000100000000000100000000000000010000000000000001000000010100000000000000000001001000001001000100010100000000011000000000000000001011000010000100101000000000000000000000000000 +65.0739 15.365996 +66.0822 47.098279 +77.0802 10.198309 +94.0918 100 +122.1019 24.383202 +137.133 5.914261 + +# SampleName = SUCCINIC ACID +# InChI = InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +# InChIKey = KDYFGRWQOYBRFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5426719999945817 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.01879 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +73.0307 100 +99.0091 13.958082 +99.9267 10.655108 +116.927 30.286404 +117.0188 63.886755 + +# SampleName = Quercetin-3-Glucuronide +# InChI = InChI=1/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1/f/h30H +# InChIKey = DUBCCGAQYVUYEU-ZUGPOPFOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5446360000291861 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.06692 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +107.0143 7.911244 +109.0299 5.711543 +121.0298 8.4361 +151.0035 35.203755 +163.0036 6.298272 +178.9989 16.936207 +255.0311 7.111159 +301.0353 100 +302.0432 8.235545 +477.0669 47.258374 +478.0759 5.067207 + +# SampleName = S-Sulforaphene +# InChI = InChI=1/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ +# InChIKey = QKGJFQMGPDVOQE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5299080000042977 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.00475 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010001000000001100000100000100101001000000100001000001101000001001100000110000100000000000001000000001100001011010110010000000000000000000000000000 +110.0065 42.638837 +112.9933 49.608647 +128.0171 22.020127 +143.8969 21.498323 +158.9809 100 +174.0047 71.188968 + +# SampleName = 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID +# InChI = InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ +# InChIKey = PCMORTLOPMLEFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5474839999806136 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.06065 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +93.0364 81.593137 +121.031 82.352941 +135.0472 16.911765 +149.0258 87.581699 +163.0419 22.50817 +164.0498 93.382353 +165.0217 21.715686 +179.0738 17.410131 +193.0166 86.928105 +208.0402 100 +223.0607 91.176471 + +# SampleName = Quercetin-3,7-O-alpha-L-dirhamnopyranoside +# InChI = InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 +# InChIKey = GXLQUHPXGLZNGE-BJBZVNFPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5542600000580933 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15064 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110011010100101101111000000000000000000000000000 +283.0244 6.509494 +285.0393 9.316456 +299.0185 66.186709 +300.0269 9.356013 +301.0345 100 +430.0894 6.916139 +446.0841 93.46519 +447.093 50.806962 +593.1506 7.905063 + +# SampleName = 3-FORMYLINDOLE +# InChI = InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +# InChIKey = OLNJUISKUQQNIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5478440000104001 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.04494 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000000000000110010000000000010000001000101100101000011111000000000000000000000000000 +65.9999 7.152318 +114.0352 14.569536 +115.0424 88.410596 +116.0507 20.068433 +117.0346 6.388521 +126.0344 24.392936 +142.0302 7.666667 +144.0449 100 + +# SampleName = Quercetin-7-O-rhamnoside +# InChI = InChI=1/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1 +# InChIKey = QPHXPNUXTNHJOF-XNFUJFQVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5454600000689425 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09274 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +107.0141 11.425201 +121.0286 9.136385 +151.0025 49.079755 +178.9997 5.342143 +227.0329 5.814063 +255.0275 8.603115 +271.0233 13.836715 +300.0275 42.642756 +301.0348 85.134497 +302.0419 5.705521 +447.0927 100 +448.0921 9.079755 + +# SampleName = Kaempferol-3,7-O-bis-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 +# InChIKey = PUPKKEQDLNREIM-QNSQPKOQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5496399999174173 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.15573 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110011010100101101111000000000000000000000000000 +255.0311 26.375745 +283.0259 71.678934 +284.0325 13.279005 +285.0416 100 +286.047 12.299334 +430.0936 23.624255 +431.1004 49.036102 +432.1079 7.287066 +577.1557 75.587101 +578.1671 17.089029 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5424640000057934 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.03986 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +116.0502 100 +116.2225 1.231911 +116.3211 2.498232 +117.0547 1.021683 +159.8945 2.02074 +160.0399 19.30238 + +# SampleName = Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside +# InChI = InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 +# InChIKey = DDELFAUOHDSZJL-CPGGTDLHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5530600000156483 +# MSLevel = MS2 +# IonizedPrecursorMass = 739.20855 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +283.0246 9.557363 +284.0321 25.501796 +285.039 10.106698 +429.0839 3.740756 +430.0906 31.005705 +431.0959 7.467779 +593.1511 100 +594.1567 28.861187 +739.2086 3.639341 + +# SampleName = Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = JYXSWDCPHRTYGU-RVCYDTIBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5542600000580933 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15064 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +255.0304 27.799333 +283.0253 91.451955 +284.0316 17.723553 +285.0416 65.262201 +430.0919 32.676569 +431.1003 28.241891 +447.0946 29.784783 +593.1506 100 +594.1592 19.972719 + +# SampleName = Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside +# InChI = InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 +# InChIKey = DDELFAUOHDSZJL-CPGGTDLHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5530600000156483 +# MSLevel = MS2 +# IonizedPrecursorMass = 739.20855 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +255.0301 14.175117 +283.0252 71.110561 +284.0331 70.541677 +285.041 24.719268 +430.0928 35.270838 +431.0981 8.995795 +593.1522 100 +594.1598 26.292357 +739.2086 99.381647 +740.2173 32.649023 + +# SampleName = Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside +# InChI = InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 +# InChIKey = WLPJMCCYDZFCBL-HTMUFORZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5576799999289506 +# MSLevel = MS2 +# IonizedPrecursorMass = 755.20346 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +299.019 17.492302 +300.0268 11.041186 +301.0344 5.554273 +445.0777 2.534642 +446.0846 100 +447.0901 23.614319 +609.1453 42.340262 +610.1496 9.871055 +755.2034 69.014627 +756.2067 21.959199 + +# SampleName = Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = OTUCXMIQUNROBJ-JFNZIVIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5488799999966432 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.14556 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.0034 3.050899 +255.0307 2.466626 +271.0249 27.790308 +272.0294 3.060043 +299.0197 81.834806 +300.0261 14.958854 +301.0363 38.341969 +302.0391 4.126791 +446.0865 41.176471 +447.0937 24.593112 +448.098 3.02865 +463.0895 10.801585 +609.1456 100 +610.1531 17.625724 + +# SampleName = Eriodictyol-7-O-glucoside +# InChI = InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = RAFHNDRXYHOLSH-SFTVRKLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5255240000110462 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10841 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +65.0048 4.100212 +83.0151 3.372265 +107.0142 14.07904 +125.0252 3.952011 +135.0453 75.088215 +151.0037 91.601976 +175.0041 7.240649 +287.0558 100 +449.1084 16.96542 + +# SampleName = Kaempferol-3-O-alpha-L-rhamnoside +# InChI = InChI=1/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 +# InChIKey = SOSLMHZOJATCCP-AEIZVZFYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5371600000216858 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.11346 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +57.036 0.588516 +68.9985 0.713463 +71.0507 18.938649 +73.0298 0.521269 +75.0456 0.556226 +83.049 0.527446 +85.0287 24.835041 +87.0445 1.357574 +111.0072 0.777903 +115.0387 4.726941 +121.0281 3.21213 +129.0539 8.969535 +133.0264 0.593009 +137.0229 1.020637 +147.0593 1.62572 +153.0173 5.447143 +157.0648 0.841359 +165.0172 2.922926 +185.0594 0.681876 +213.0533 1.840517 +231.0639 0.729468 +241.0486 0.954794 +258.0519 1.377088 +286.1262 0.678647 +286.9723 0.613927 +287.0511 100 +288.0575 3.140531 +433.1135 0.978801 + +# SampleName = Procyanidin C1 +# InChI = InChI=1/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1 +# InChIKey = MOJZMWJRUKIQGL-XILRTYJMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 31.461624000030497 +# MSLevel = MS2 +# IonizedPrecursorMass = 865.23 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000000000011000000010010011000000110000001000011100011000010110011110001010010101001111000000000000000000000000000 +125.0295 50.758621 +161.0307 14.528736 +243.0406 14.418391 +287.0688 26.124138 +289.0844 27.733333 +407.096 28.537931 +425.1075 10.845977 +575.1474 11.696552 +577.1609 16.202299 +695.171 10.271264 +713.1839 9.406897 +865.2354 100 +866.2419 50.896552 + +# SampleName = Isorhamnetin-3-O-glucoside +# InChI = InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 +# InChIKey = CQLRUIIRRZYHHS-LFXZADKFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5301439999811919 +# MSLevel = MS2 +# IonizedPrecursorMass = 477.10332 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +199.0435 9.424786 +242.0267 21.063223 +243.034 55.19034 +257.0509 18.044608 +270.0224 19.386215 +271.0299 54.469227 +285.0459 33.003522 +299.0264 13.907429 +314.0474 67.29834 +315.0584 13.107496 +477.1033 100 + +# SampleName = Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = JYXSWDCPHRTYGU-RVCYDTIBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5542600000580933 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15064 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +255.0292 2.872743 +283.0233 77.334522 +284.0292 18.268331 +285.0386 100 +286.0431 10.557165 +299.0189 7.726766 +301.0344 10.895922 +430.0887 73.34522 +431.0959 31.535547 +432.1008 3.565857 +446.0839 8.90127 +447.0909 30.287497 +448.0952 4.256742 +593.1506 3.033207 + +# SampleName = 3'-Dephosphocoenzyme A +# InChI = InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1 +# InChIKey = KDTSHFARGAKYJN-IBOSZNHHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5155599998261096 +# MSLevel = MS2 +# IonizedPrecursorMass = 688.15667 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000011001000010011001001011011111111100111110011110111011100111100101111110111111111101111110111011111111011111111111000000000000000000000000000 +261.1269 20.096028 +687.8365 9.04845 +687.9192 12.911392 +687.9815 15.211698 +688.1567 100 + +# SampleName = 1-O-b-D-glucopyranosyl sinapate +# InChI = InChI=1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = XRKBRPFTFKKHEF-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5509040000220011 +# MSLevel = MS2 +# IonizedPrecursorMass = 385.11347 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011101000011000000000100110000000001001100011000011110011110011011110101101111000000000000000000000000000 +71.0151 5.624152 +91.0194 6.462008 +119.0138 15.040706 +147.0079 9.016282 +149.0241 6.967436 +164.0474 8.13772 +175.003 33.381954 +190.0263 69.810041 +205.0494 100 +223.0609 21.780868 +247.0612 9.016282 +385.1135 32.34057 + +# SampleName = kaempferol-3-O-robinoside-7-O-rhamnoside +# InChI = InChI=1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 +# InChIKey = PEFASEPMJYRQBW-HKWQTAEVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5330599999524566 +# MSLevel = MS2 +# IonizedPrecursorMass = 739.20857 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +255.0327 9.49588 +283.0276 36.338665 +284.036 44.886088 +285.0446 37.033446 +430.0951 13.942479 +593.1529 100 +739.2086 81.7418 + +# SampleName = Kaempferol-7-O-alpha-L-rhamnoside +# InChI = InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1 +# InChIKey = HQNOUCSPWAGQND-GKLNBGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5371600000216858 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.11346 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +153.019 8.132576 +287.0543 100 +433.1135 9.611742 + +# SampleName = Kaempferol-3,7-O-bis-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 +# InChIKey = PUPKKEQDLNREIM-QNSQPKOQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5383600000641309 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.17137 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110011010100101101111000000000000000000000000000 +71.051 11.864344 +85.0293 17.887324 +129.0545 6.919941 +287.0545 100 +433.1111 39.455152 +579.1714 5.10934 + +# SampleName = pelargonidin-3-O-glucoside +# InChI = InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1 +# InChIKey = ABVCUBUIXWJYSE-GQUPQBGVSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 215548.65435395465 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.09784 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +147.0082 19.482422 +148.0172 8.466797 +195.0465 7.270508 +196.0528 5.213867 +211.0396 6.766602 +224.0474 9.960938 +239.0361 10.234375 +240.044 7.532227 +241.0509 9.422852 +268.0385 67.5 +269.0459 100 +431.0978 44.052734 + +# SampleName = Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = JYXSWDCPHRTYGU-RVCYDTIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5337399999234549 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16628 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +287.0551 100 +433.1125 25.442018 +595.1663 7.979719 + +# SampleName = Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside +# InChI = InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 +# InChIKey = DDELFAUOHDSZJL-CPGGTDLHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5349399999658999 +# MSLevel = MS2 +# IonizedPrecursorMass = 741.22419 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +71.0508 2.964579 +85.0293 7.982206 +129.055 3.338929 +287.0548 100 +288.0586 4.61306 +433.1134 41.312741 +434.1192 2.155447 +595.167 17.089139 +741.2242 7.691791 + +# SampleName = Isorhamnetin-3-Galactoside-6''-Rhamnoside +# InChI = InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-ZLADREHTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5390559998659228 +# MSLevel = MS2 +# IonizedPrecursorMass = 625.17685 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +71.0506 4.23779 +85.0293 8.21411 +129.0547 3.381023 +285.0393 2.363098 +302.0428 6.696267 +317.0648 100 +318.0712 3.818451 +479.1196 9.421148 +625.1769 4.865976 + +# SampleName = Quercetin-3-(6''-malonyl)-Glucoside +# InChI = InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1 +# InChIKey = NBQPHANHNTWDML-UJKBSQBPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5439960000330757 +# MSLevel = MS2 +# IonizedPrecursorMass = 551.10369 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011101011000111110011110001011110101001111000000000000000000000000000 +79.0186 6.051724 +99.5099 17.265517 +100.5104 6.441379 +127.0364 5.87931 +303.0502 100 +303.0952 6.137931 +551.1037 16.272414 +551.1516 9.175862 + +# SampleName = Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside +# InChI = InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 +# InChIKey = DDELFAUOHDSZJL-CPGGTDLHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5349399999658999 +# MSLevel = MS2 +# IonizedPrecursorMass = 741.22419 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +85.0292 7.718233 +287.0551 100 +433.1136 42.683693 +595.1674 17.155118 +741.2242 7.948503 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5300800000327399 +# MSLevel = MS2 +# IonizedPrecursorMass = 463.08767 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.005 11.237242 +179 5.586258 +227.0372 6.328106 +243.0327 18.175255 +255.0325 32.66119 +271.0274 69.678865 +300.0293 100 +301.039 44.909136 +463.0877 78.093104 + +# SampleName = Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = JYXSWDCPHRTYGU-VYARGGPUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5337400000371417 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16628 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +287.0548 100 +433.1127 27.127591 +595.1663 8.340415 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5379199999993034 +# MSLevel = MS2 +# IonizedPrecursorMass = 465.10329 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +85.0294 5.237724 +91.0399 3.022603 +97.029 2.636009 +137.0233 3.663289 +153.0185 4.717069 +165.0181 2.969602 +201.0545 2.091972 +229.0497 5.237724 +257.0439 3.187841 +303.0483 100 +304.0546 3.204988 +465.1033 2.780982 + +# SampleName = Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside +# InChI = InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 +# InChIKey = UYVBMGULWGRDQT-KABOUGNXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5349399999658999 +# MSLevel = MS2 +# IonizedPrecursorMass = 741.22419 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +71.0514 3.661022 +85.0298 7.743972 +117.0557 2.062285 +129.0558 4.522101 +163.0607 4.062859 +287.056 100 +288.0597 4.542193 +449.1116 11.768083 +595.1708 4.34271 +741.2242 8.893513 + +# SampleName = Kaempferol-3-Glucoside-3''-Rhamnoside +# InChI = InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21+,22+,24-,26-,27-/m0/s1 +# InChIKey = YFPYXTNSQOUHPS-NIILUQFKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5337400000371417 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16628 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011000000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +71.0508 4.404199 +85.0291 8.939633 +129.0546 3.252843 +287.0545 100 +288.0591 4.019248 +449.1084 11.275591 +595.1663 5.375328 + +# SampleName = Myricetin-3-Galactoside +# InChI = InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1 +# InChIKey = FOHXFLPXBUAOJM-LIBJPBHASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5433000000607535 +# MSLevel = MS2 +# IonizedPrecursorMass = 481.09821 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +85.029 4.731514 +91.0394 2.856074 +97.0294 2.40669 +153.0184 8.331866 +165.0182 3.863116 +217.0489 3.161972 +245.045 4.419014 +273.0399 4.515845 +319.0447 100 +320.0489 2.439701 +481.0982 3.028609 + +# SampleName = Kaempferol-3-O-alpha-L-arabinoside +# InChI = InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1 +# InChIKey = RNVUDWOQYYWXBJ-BWYUNELBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5372239999701378 +# MSLevel = MS2 +# IonizedPrecursorMass = 419.09781 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +73.0299 9.160959 +115.0393 1.355822 +121.0289 3.190753 +137.0234 1.122603 +153.0181 5.667808 +165.0174 2.730479 +213.0534 2.065753 +258.0523 1.320205 +287.0541 100 +288.0582 1.980137 +419.0978 1.658562 + +# SampleName = Kaempferol-3-Glucuronide +# InChI = InChI=1/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1/f/h29H +# InChIKey = FNTJVYCFNVUBOL-ZUGPOPFOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5379840000614422 +# MSLevel = MS2 +# IonizedPrecursorMass = 463.08764 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +73.0304 2.355767 +85.0293 5.866983 +95.0133 1.089206 +113.0243 4.842966 +121.0294 3.106361 +137.0225 1.154658 +141.0182 1.482977 +153.0188 5.457904 +159.0289 1.879124 +165.0189 2.887305 +207.0332 1.056215 +213.0551 1.855371 +241.0515 1.106888 +258.055 1.322249 +287.0553 100 +288.0596 2.678807 +463.0876 6.777514 + +# SampleName = Kaempferol-3-O-(6""-p-coumaroyl)-glucoside +# InChI = InChI=1/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 +# InChIKey = DVGGLGXQSFURLP-FIZCXTQCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5331080000132715 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.14515 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +81.0352 1.838226 +91.055 2.098165 +109.0284 1.292355 +119.0492 8.678899 +147.0436 100 +148.0476 2.679205 +165.0543 5.825688 +287.0545 34.036697 +288.0598 1.386544 +291.0867 6.076453 +309.0969 9.850153 +595.1451 5.642202 + +# SampleName = Kaempferol-3-O-glucoside +# InChI = InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = JPUKWEQWGBDDQB-QSOFNFLRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5425399999694491 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10838 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +69.0354 1.902872 +85.0293 8.085454 +97.0291 2.820453 +121.0285 3.475368 +127.0394 2.109503 +145.0505 2.004436 +153.0183 5.937427 +165.0183 3.236049 +213.0548 1.985758 +258.0531 1.536306 +287.0532 100 +288.0579 3.720523 +449.1084 1.791968 + +# SampleName = Myricitrin +# InChI = InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 +# InChIKey = DCYOADKBABEMIQ-OWMUPTOHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5379199999993034 +# MSLevel = MS2 +# IonizedPrecursorMass = 465.10329 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +71.0507 16.496674 +85.0291 21.834812 +129.0546 8.037694 +147.0644 1.696231 +153.0179 7.616408 +165.0172 3.424612 +217.0492 2.950111 +245.0429 3.748337 +273.0397 3.242794 +303.0494 3.081486 +319.0441 100 +320.0479 3.16796 +465.1033 1.531042 + +# SampleName = Myricetin-3-Xyloside +# InChI = InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1 +# InChIKey = SBEOEJNITMVWLK-CFSKSFDZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5379840000614422 +# MSLevel = MS2 +# IonizedPrecursorMass = 451.08764 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +73.0299 10.495158 +111.0078 1.943882 +137.0232 1.764745 +153.0175 10.204665 +165.0181 4.485035 +179.0328 1.554577 +217.0487 3.765405 +245.0444 5.213468 +273.0396 4.513644 +319.0434 100 +320.0488 3.069982 +451.0876 2.74868 + +# SampleName = Capsaicin +# InChI = InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- +# InChIKey = YKPUWZUDDOIDPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5377240000257189 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.19128 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010101000000000001111000001100010001011110001110000001111011000001101011011011011011111111111000000000000000000000000000 +168.1418 100 +304.1913 13.504425 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5300799999758965 +# MSLevel = MS2 +# IonizedPrecursorMass = 463.08767 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.005 11.777348 +243.0328 18.476213 +255.0325 34.194639 +271.0276 73.00169 +300.0299 100 +301.0388 52.016421 +463.0877 79.42526 + +# SampleName = 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID +# InChI = InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ +# InChIKey = NGSWKAQJJWESNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.03954 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +93.0354 5.499703 +119.0495 100 +119.3241 5.171185 +163.0395 18.488027 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5321680000065498 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.07123 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +81.0353 5.575867 +83.015 7.225434 +93.0355 5.085983 +95.051 7.34104 +97.0299 12.695087 +109.0298 44.797688 +121.0298 10.823699 +122.0374 7.846821 +123.0455 40.354046 +125.0248 26.213873 +135.0451 5.184249 +137.0248 16.033237 +149.0249 8.540462 +151.0403 16.813584 +159.0451 7.030347 +161.0612 8.800578 +164.0119 5.90896 +165.0196 7.020954 +179.0356 10.700867 +187.041 9.458092 +188.0487 7.193642 +203.0721 25.122832 +205.052 18.988439 +221.0833 7.947977 +245.0828 36.481214 +289.0712 100 + +# SampleName = Quercetin-3-Glucuronide +# InChI = InChI=1/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1/f/h30H +# InChIKey = DUBCCGAQYVUYEU-ZUGPOPFOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5433640000092055 +# MSLevel = MS2 +# IonizedPrecursorMass = 479.08256 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +73.0303 1.798883 +85.0295 5.466879 +113.0231 4.940144 +137.0238 3.626496 +141.0183 1.584996 +153.0179 4.098164 +159.0285 2.042298 +165.0189 2.976057 +201.0544 1.808859 +229.0496 4.732642 +257.044 2.705906 +303.0497 100 +304.0533 3.10415 +479.0826 8.2083 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5425399999694491 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10838 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +71.0504 16.853244 +85.0284 21.963241 +121.0277 1.069618 +129.0536 8.128655 +137.0225 3.038151 +147.0634 1.441381 +153.0172 4.338624 +165.0169 2.722361 +201.0532 1.978836 +229.048 4.644946 +257.0429 2.550821 +285.0377 1.158452 +287.0525 6.182122 +303.047 100 +304.0508 2.732387 +449.1084 1.289891 + +# SampleName = S-Sulforaphene +# InChI = InChI=1/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ +# InChIKey = QKGJFQMGPDVOQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5180920000213973 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.02035 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010001000000001100000100000100101001000000100001000001101000001001100000110000100000000000001000000001100001011010110010000000000000000000000000000 +61.0147 10.89441 +71.9944 16.006211 +78.0365 52.962733 +85.0134 53.279503 +87.0289 71.925466 +96.0468 13.838509 +101.0418 16.236025 +103.0237 32.124224 +112.0233 90.68323 +117.0394 14.639752 +176.0204 100 + +# SampleName = Kaempferol-3,7-O-bis-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 +# InChIKey = PUPKKEQDLNREIM-QNSQPKOQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5383600000641309 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.17137 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110011010100101101111000000000000000000000000000 +71.0508 11.528832 +85.0294 16.181715 +129.0546 6.748862 +147.0634 1.249052 +153.0189 1.173748 +287.0545 100 +288.0588 3.806904 +433.111 39.927921 +434.1178 1.894917 +579.1714 5.250379 + +# SampleName = 1-Isothiocyanato-8-(methylsulfinyl)-octane +# InChI = InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3 +# InChIKey = BCRXKWOQVFKZAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5177720000233421 +# MSLevel = MS2 +# IonizedPrecursorMass = 234.0986 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010001000000001100000100000100001001000010100001000000101000001001100110110000100011001000001000000001100001011010110010000000000000000000000000000 +69.0733 100 +71.9948 9.084211 +100.0256 10.140351 +108.0845 21.077193 +114.041 25.080702 +122.1002 13.119298 +128.0574 10.785965 +136.1165 9.491228 +137.1237 25.484211 +161.1047 11.582456 +170.1031 72.666667 +234.0986 75.824561 + +# SampleName = 7-Methylquercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside +# InChI = InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22-,24+,25-,26+,27+,28+,30+,32+,33-,34-/m0/s1 +# InChIKey = NMGVHLDIHNFGQB-OTCPXFHUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5302560000473022 +# MSLevel = MS2 +# IonizedPrecursorMass = 771.23475 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +71.0512 2.889878 +85.0294 6.129245 +117.0553 1.609792 +129.0553 3.206396 +163.0601 3.219585 +317.0667 100 +318.071 3.814705 +479.1221 10.657765 +625.1824 3.521266 +771.2347 10.633037 + +# SampleName = 1-Isothiocyanato-6-(methylsulfonyl)-hexane +# InChI = InChI=1S/C8H15NO2S2/c1-13(10,11)7-5-3-2-4-6-9-8-12/h2-7H2,1H3 +# InChIKey = CLJXLUXFLFBKAS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5232800000101179 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.06222 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010001000100101100000100000100001001000010100001000000101000001001100110110000100011101000101000000001100001011011110010000000000000000000000000000 +55.0573 14.941234 +81.0023 37.267385 +83.0863 100 +163.0796 11.478942 +222.0622 12.634672 + +# SampleName = 1-O-b-D-glucopyranosyl sinapate +# InChI = InChI=1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = XRKBRPFTFKKHEF-UFRBAHOGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5370960000163905 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.12911 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011101000011000000000100110000000001001100011000011110011110011011110101101111000000000000000000000000000 +69.0267 2.726542 +77.0306 3.343164 +79.0463 2.706881 +91.0425 6.659517 +93.059 6.633601 +103.0411 2.462913 +105.0568 100 +119.0342 7.426273 +121.0496 13.029491 +129.035 2.080429 +147.0306 3.96336 +175.0164 7.822163 +207.0389 17.998213 +225.0459 7.882931 +387.1291 4.701519 + +# SampleName = 2'-Deoxyguanosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 +# InChIKey = LTFMZDNNPPEQNG-KVQBGUIXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5284180001012828 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.05528 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100010000000010000100001000010001000010010001001001011110010100011110011110011011100111100001011110101111111101011110111010101111011111011111000000000000000000000000000 +78.9598 100 +96.97 15.79161 +133.0154 14.560217 +150.0415 17.131258 +346.0553 41.630582 + +# SampleName = Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside +# InChI = InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 +# InChIKey = WLPJMCCYDZFCBL-HTMUFORZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5303200000525976 +# MSLevel = MS2 +# IonizedPrecursorMass = 757.2191 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +85.0299 7.90555 +303.0506 100 +449.11 44.863539 +611.1648 15.92763 +757.2191 9.408157 + +# SampleName = N-Acetylneuraminate +# InChI = InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H +# InChIKey = SQVRNKJHWKZAKO-LUWBGTNYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5251879999832454 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.09818 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011010010110000010000110100001000011001100011100111110010010101111111111110111000000000000000000000000000 +87.0093 100 +98.0612 17.784331 +170.0458 16.591871 +308.0982 14.053084 + +# SampleName = Sinapoyl malate +# InChI = InChI=1/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1/f/h16,20H +# InChIKey = DUDGAPSRYCQPBG-NSHDSACASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5419079999455789 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.08725 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000011001000001000010000000110000000001001100011000100110011010011010110101101111000000000000000000000000000 +65.0419 4.222531 +76.0336 2.695359 +89.0402 4.242364 +91.056 40.678302 +101.0395 3.530345 +104.0279 2.221341 +117.0341 3.266561 +118.0443 2.485125 +119.0504 41.035303 +129.0339 7.641809 +132.0219 5.388735 +135.0455 3.286394 +147.0454 31.257438 +149.0258 5.1428 +164.0465 2.85601 +175.0409 53.96668 +176.0469 2.455375 +179.0716 3.397461 +207.0663 100 +341.0872 3.732646 + +# SampleName = Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = JYXSWDCPHRTYGU-RVCYDTIBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5337399999234549 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16628 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +85.0293 5.348101 +287.0549 100 +303.0508 5.189873 +433.1123 25.083278 +595.1663 8.111259 + +# SampleName = 3-FORMYLINDOLE +# InChI = InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +# InChIKey = OLNJUISKUQQNIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5401559999995698 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.06058 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001100010001000000000000000110010000000000010000001000101100101000011111000000000000000000000000000 +91.0563 47.847546 +117.0593 16.956403 +118.0656 100 +146.0606 35.015081 + +# SampleName = Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = OTUCXMIQUNROBJ-JFNZIVIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5391199998712182 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.1612 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +303.0497 100 +449.1082 26.368671 +611.1612 9.000527 + +# SampleName = Syringaldehyde +# InChI = InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 +# InChIKey = KCDXJAYRVLXPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5452000000047974 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.06573 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000000001100000000000110011010011010100101101111000000000000000000000000000 +65.0416 10.654064 +67.0571 8.37051 +77.0406 77.996219 +79.0206 1.404537 +80.0284 3.856333 +93.0355 6.122873 +95.0504 89.489603 +96.9401 2.1569 +97.03 7.187146 +97.9451 1.689225 +97.9704 11.880907 +99.5116 1.827599 +99.9731 1.057089 +100.5083 1.148015 +107.0159 1.187335 +110.0361 1.567297 +111.0447 1.158223 +114.9513 1.767297 +123.045 100 +125.0241 15.720227 +137.968 2.406427 +140.0477 42.155009 +141.9553 3.941399 +155.0713 41.795841 +183.0657 26.805293 + +# SampleName = 1-methoxyindole-3-carbaldehyde +# InChI = InChI=1/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 +# InChIKey = NFGIENSPALNOON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5454719999988811 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.07115 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000000000000010000010001000000010000000001101100011001000000110000000110111100000000010000011000101000101101111111000000000000000000000000000 +89.0406 26.959248 +90.0481 25.5721 +104.0512 52.586207 +105.0587 40.768025 +116.0514 47.884013 +117.0589 59.92163 +132.0465 10.117555 +133.0532 100 +144.0462 21.347962 +145.0537 17.89185 +148.0778 18.926332 +161.0482 45.133229 +176.0712 52.821317 + +# SampleName = 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID +# InChI = InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ +# InChIKey = PCMORTLOPMLEFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5405160000293563 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.07629 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +65.0428 13.135452 +76.0351 6.657191 +77.0423 6.033445 +89.0421 13.453177 +90.0501 6.237458 +91.0579 64.09699 +101.0428 5.210702 +118.0453 12.767559 +119.0529 56.714047 +121.0325 7.368729 +129.0368 8.854515 +132.0246 6.864548 +147.0487 44.155518 +149.0279 19.632107 +164.0514 7.635452 +175.044 70.376254 +192.0477 28.386288 +193.0053 9.105351 +207.0704 100 +209.0368 22.165552 +225.0763 7.510033 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5455360000041765 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0555 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +89.0401 18.769262 +91.0551 35.908354 +116.0502 55.656934 +117.0577 13.38605 +118.066 100 +144.0452 59.712084 +162.0555 30.352798 + +# SampleName = Daphnetin +# InChI = InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H +# InChIKey = ATEFPOUAMCWAQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226720000166551 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.01881 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +65.0409 8.024242 +67.0195 12.816162 +75.0245 5.050505 +77.0402 12.238384 +79.0195 7.688889 +92.0261 7.119192 +93.0344 66.222222 +105.0338 12.416162 +121.0286 100 +132.0205 17.082828 +149.0239 14.206061 +177.0188 7.236364 + +# SampleName = DL-Glyceraldehyde 3-phosphate +# InChI = InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8) +# InChIKey = LXJXRIRHZLFYRP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5185740000115402 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.99023 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000000000011000000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +78.96 64.04565 +79.3471 1.059575 +96.8608 1.052246 +96.9053 1.024814 +96.9364 1.31714 +96.9696 100 +97.0702 1.33808 +97.145 1.513978 +97.4832 1.06481 +97.8412 1.22605 +97.9124 1.209297 +98.0524 1.4009 +98.1009 1.076327 +98.9025 1.095173 +150.983 5.802534 +168.9902 2.053188 + +# SampleName = L-beta-Homotryptophan +# InChI = InChI=1S/C12H14N2O2/c13-9(7-12(15)16)6-10-5-8-3-1-2-4-11(8)14-10/h1-5,9,14H,6-7,13H2,(H,15,16)/t9-/m0/s1 +# InChIKey = OLOLDOZZXCENAN-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5316879999952562 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.09772 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000010011000000100001100010011000001100000000111011000011000010100101000101100111111011111000000000000000000000000000 +156.0819 100 +157.0767 27.104072 +200.0708 15.015083 +217.0977 84.238311 + +# SampleName = L-beta-Homolysine +# InChI = InChI=1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1/f/h10H +# InChIKey = PJDINCOFOROBQW-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5317520000005516 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.11337 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000101000001100000100100010000001100000100011001011011000001100100001100101111111010010000000000000000000000000000 +141.8911 43.616907 +158.8933 100 +159.1134 36.875334 +159.8937 10.46977 + +# SampleName = Kaempferol-3,7-O-bis-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 +# InChIKey = PUPKKEQDLNREIM-QNSQPKOQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5383600000641309 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.17137 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110011010100101101111000000000000000000000000000 +71.0508 12.480084 +85.0291 17.19525 +129.055 6.951751 +287.0544 100 +433.11 38.027957 +579.1714 5.529836 + +# SampleName = Quercetin-3,7-O-alpha-L-dirhamnopyranoside +# InChI = InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 +# InChIKey = GXLQUHPXGLZNGE-BJBZVNFPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5337399999234549 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.16628 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110011010100101101111000000000000000000000000000 +71.0507 10.999334 +85.0287 17.141905 +129.0535 6.191872 +287.0532 19.027315 +303.0487 100 +433.1117 4.371086 +449.1061 40.892738 +595.1663 6.342438 + +# SampleName = L-beta-Homoproline +# InChI = InChI=1/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1/f/h8H +# InChIKey = ADSALMJPJUKESW-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.53259200001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.07117 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000001000000110000001100001100100010000001100000100111001011011000011100000001101101111111010011000000000000000000000000000 +128.0712 100 + +# SampleName = D-beta-Homophenylalanine +# InChI = InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1 +# InChIKey = OFVBLKINTLPEGH-SECBINFHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5326560000185054 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.08682 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000100000100000010000001100000000011001000011000000100001000101100111111011111000000000000000000000000000 +86.0257 7.458967 +91.0554 28.316109 +117.0706 100 +177.8601 29.598784 +178.0868 59.671733 + +# SampleName = Gibberellin A53 +# InChI = InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 +# InChIKey = CZEMYYICWZPENF-VOLTXKGXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -186.39799600003926 +# MSLevel = MS2 +# IonizedPrecursorMass = 347 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000000000000001000000000100000000000001100001001010011001000100110100001001111011000100110010111011010110101100111000000000000000000000000000 +71.084 1.189212 +121.263 3.214897 +144.664 3.27911 +172.569 2.450771 +188.474 9.978596 +189.037 40.710616 +189.62 2.024187 +215.532 0.980308 +216.834 1.589469 +233.051 14.854452 +239.292 1.989512 +266.821 1.853382 +284.762 5.552226 +285.569 1.60488 +302.477 6.324914 +303.334 35.10274 +311.326 2.75899 +328.287 1.072346 +329.073 50.856164 +329.758 3.812072 +346.511 28.895548 +347.228 100 +347.855 1.931721 + +# SampleName = Gibberellin A44 +# InChI = InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 +# InChIKey = KSBJAONOPKRVRR-YTJHIPEWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.74793200004024 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 127 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000000000001100001011010011001100100110100001001111011000111110010111001011110101100111000000000000000000000000000 +50.763 1.562511 +51.463 1.123385 +58.836 4.473157 +59.538 12.398544 +60.98 2.871702 +66.699 2.88444 +67.611 2.014559 +68.875 23.43949 +70.77 30.464058 +75.202 4.838944 +75.752 1.038763 +76.506 6.080073 +77.998 1.303731 +84.891 5.55596 +91.678 1.547589 +96.868 57.288444 +98.109 3.923567 +99.266 9.137398 +100.024 1.419654 +107.666 4.808007 +108.858 100 +113.643 1.341037 +114.425 2.964513 +116.493 3.949045 +117.27 3.392175 +117.997 3.292084 +122.877 1.507006 +123.788 3.963603 +124.7 2.214741 +132.208 2.535032 +133.108 3.863512 +136.654 1.081893 +137.427 1.24222 +138.956 2.682439 +140.114 1.174704 +147.433 4.500455 +148.682 2.342129 +155.244 1.696451 +156.224 4.898999 +157.188 4.842584 +157.813 0.952866 +165.376 2.314832 +170.655 3.404914 +171.513 1.356142 +172.469 1.734122 +174.664 2.069154 +179.509 2.063694 +180.38 2.080073 +185.209 62.11101 +188.364 3.3303 +189.199 5.581438 +189.993 3.929026 +194.448 2.44404 +195.358 2.132848 +200.536 1.186897 +203.83 4.582348 +204.594 6.835305 +205.363 3.477707 +208.438 1.503549 +214.044 10.434941 +223.888 1.51283 +227.321 2.687898 +228.795 1.193085 +229.646 1.055141 +233.487 2.316652 +236.354 1.164331 +236.984 3.215651 +242.299 1.266788 +243.208 3.78162 +243.957 1.663512 +245.376 1.954504 +246.495 1.903549 +251.849 3.55232 +252.5 6.658781 +253.348 32.629663 +254.257 1.721019 +261.473 2.22384 +262.369 3.707006 +267.802 1.179072 +268.75 1.193631 +271.135 1.337034 +272.017 1.255869 +273.474 1.656597 +282.924 1.365605 +283.577 19.617834 +284.566 3.466788 +292.291 5.474067 +293.34 5.690628 +294.114 2.292994 +300.26 0.995996 +300.917 1.250045 +301.867 7.765241 +303.056 2.087352 +308.295 2.651501 +309.556 1.166697 +310.832 2.020018 +311.989 2.098271 +312.701 1.322111 +316.524 1.212193 +318.283 1.188171 +320.599 1.524113 +321.368 1.404186 +330.454 3.599636 +331.255 2.282075 +339.399 2.860783 +340.517 4.598726 +341.216 1.677707 +344.92 88.11647 +348.706 5.073703 +349.392 8.562329 +350.274 3.166515 +357.229 4.436761 +358.547 7.319381 +359.459 6.849864 +365.571 1.026024 +368.129 8.906278 +369.042 4.314832 +377.023 2.877161 +377.973 7.463148 +379.032 4.627843 +384.377 1.068972 +386.993 3.676069 +388.036 4.160146 +388.771 2.960874 +396.798 11.352138 +397.958 6.158326 +398.6 2.433121 + +# SampleName = Gibberellin A44 +# InChI = InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 +# InChIKey = KSBJAONOPKRVRR-YTJHIPEWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.74793200004024 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000000000001100001011010011001100100110100001001111011000111110010111001011110101100111000000000000000000000000000 +203.083 0.967691 +254.968 1.442825 +273.375 3.09471 +282.571 1.109598 +299.371 3.010136 +300.513 2.547355 +301.284 6.940133 +344.458 14.216028 +345.099 100 + +# SampleName = Gibberellin A44 +# InChI = InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 +# InChIKey = KSBJAONOPKRVRR-YTJHIPEWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -170.74793200004024 +# MSLevel = MS2 +# IonizedPrecursorMass = 345 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000000000001100001011010011001100100110100001001111011000111110010111001011110101100111000000000000000000000000000 +54.485 0.967001 +58.623 1.167145 +59.978 1.367288 +68.22 1.064562 +69.019 1.39957 +70.477 8.256815 +71.196 3.316356 +78.215 1.955524 +79.085 2.176471 +82.48 16.750359 +83.174 0.984935 +84.944 4.842181 +87.556 1.248207 +92.454 1.852941 +97.133 1.043042 +104.259 1.777618 +105.068 4.123386 +106.76 5.583214 +108.805 3.191535 +116.976 1.233142 +117.857 1.253228 +118.869 1.488522 +125.464 0.978479 +126.354 1.87231 +128.862 1.306313 +132.981 1.202296 +134 3.553802 +135.118 5.423242 +136.236 1.733142 +146.012 2.764706 +148.898 3.26901 +153.076 1.281205 +155.676 0.963415 +157.555 1.007891 +166.053 1.040172 +168.265 2.060976 +173.948 1.08967 +174.797 7.140603 +175.714 1.350072 +176.771 1.116212 +182.797 5.485653 +184.055 1.737446 +188.887 4.606887 +189.575 0.967719 +193.717 1.629842 +196.683 3.670014 +201.41 1.489957 +202.86 14.38307 +204.866 14.354376 +205.53 3.115495 +211.74 2.727403 +212.834 3.042324 +213.745 1.733859 +214.927 2.022238 +223.35 1.89957 +224.196 1.033716 +228.74 10.35868 +229.549 2.145624 +231.702 0.989957 +232.577 2.459828 +233.406 1.154232 +235.169 1.261836 +236.579 1.216643 +237.604 2.781205 +241.671 1.226686 +242.572 2.129842 +252.323 2.136298 +253.154 11.721664 +254.915 8.92396 +256.502 6.611191 +258.504 1.797704 +262.38 1.053802 +271.02 21.370158 +272.426 4.301291 +272.985 8.981349 +273.591 22.202296 +279.796 0.98924 +280.591 3.58967 +283.013 1.446915 +288.709 0.96198 +289.73 1.601148 +298.454 7.063128 +299.132 23.271162 +301.017 26.578192 +301.762 7.259684 +309.997 1.159254 +318.956 1.657819 +327.716 1.132712 +328.645 1.502869 +329.387 2.642755 +338.485 1.587518 +344.46 16.843615 +345.164 100 +345.728 5.462697 +347.586 1.146341 +348.313 1.034433 +366.814 1.020086 +368.484 1.44835 +377.199 1.564562 +378.021 1.033716 +386.276 2.403156 +387.22 1.540172 +395.621 1.072453 + +# SampleName = Gibberellin A53 +# InChI = InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 +# InChIKey = CZEMYYICWZPENF-VOLTXKGXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -186.39799600003926 +# MSLevel = MS2 +# IonizedPrecursorMass = 347 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000000000000001000000000100000000000001100001001010011001000100110100001001111011000100110010111011010110101100111000000000000000000000000000 +303.202 4.108788 +328.757 4.929128 +329.487 2.159816 +346.485 15.455351 +347.078 100 +347.785 2.475195 + +# SampleName = Gibberellin A53 +# InChI = InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 +# InChIKey = CZEMYYICWZPENF-VOLTXKGXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -186.39799600003926 +# MSLevel = MS2 +# IonizedPrecursorMass = 347 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000000000000001000000000100000000000001100001001010011001000100110100001001111011000100110010111011010110101100111000000000000000000000000000 +71.084 1.189212 +121.263 3.214897 +144.664 3.27911 +172.569 2.450771 +188.474 9.978596 +189.037 40.710616 +189.62 2.024187 +215.532 0.980308 +216.834 1.589469 +233.051 14.854452 +239.292 1.989512 +266.821 1.853382 +284.762 5.552226 +285.569 1.60488 +302.477 6.324914 +303.334 35.10274 +311.326 2.75899 +328.287 1.072346 +329.073 50.856164 +329.758 3.812072 +346.511 28.895548 +347.228 100 +347.855 1.931721 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +185.0421 8.628319 +324.0236 4.840708 +325.031 5.851524 +487.0852 100 +487.1956 3.640118 +488.0894 7.705015 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +185.0409 5.531978 +324.0198 1.317394 +325.0301 3.906157 +487.0818 100 +487.1955 2.702331 +488.0979 1.614764 +627.0565 1.424387 +951.1807 20.218171 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +85.0218 2.801209 +91.0329 1.838146 +97.0235 1.605776 +137.0223 2.724647 +153.0178 3.8818 +165.0186 2.191404 +201.0546 1.846206 +229.0502 4.339154 +257.0449 2.361988 +285.0396 1.204164 +303.0502 100 +303.1387 6.233042 +304.0543 5.63734 +465.1033 4.049698 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +271.0231 1.471346 +300.0266 27.478066 +301.0347 16.949785 +463.0868 100 +464.0874 1.866716 +927.1831 23.595296 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +300.0317 3.78152 +301.0361 7.236615 +458.5041 2.317358 +463.0983 100 +464.0499 14.114853 +464.942 4.546632 +465.8159 2.535838 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5266440000184502 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.10287 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +71.0153 9.413357 +71.0514 27.563177 +88.041 100 +99.0458 9.548736 +146.0824 62.65343 +218.1029 51.922383 + +# SampleName = Methylsuccinic acid +# InChI = InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) +# InChIKey = WXUAQHNMJWJLTG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5227360000219505 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.03446 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001000000000000010000000100100000001001000011000100110000010000000110101100010000000000000000000000000000 +87.0455 100 +131.0345 49.730849 + +# SampleName = 5'-Deoxy-5'-Methylthioadenosine +# InChI = InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +# InChIKey = WUUGFSXJNOTRMR-IOSLPCCCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5243400000267684 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.08176 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111111011110010001000010100101001110011100011101011100111010101111011111111111000000000000000000000000000 +107.036 10.886364 +134.0463 100 +296.0818 13.375 + +# SampleName = Quinate +# InChI = InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 +# InChIKey = AAWZDTNXLSGCEK-WYWMIBKRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5221039999980803 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.05559 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001110011000000110010010001010110101000111000000000000000000000000000 +85.0301 26.271008 +93.0353 9.327731 +191.0556 100 + +# SampleName = D-Alloisoleucine +# InChI = InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H +# InChIKey = AGPKZVBTJJNPAG-CRCLSJGQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5326560000185054 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.08682 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +130.0868 100 + +# SampleName = 6-Hydroxynicotinic acid +# InChI = InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) +# InChIKey = BLHCMGRVFXRYRN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5270199999927172 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.01914 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000010000110000000000010010001000101001100010000010100011010001000101101011111000000000000000000000000000 +94.0297 100 +138.0191 18.90542 + +# SampleName = Thr +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 +# InChIKey = AYFVYJQAPQTCCC-HRFVKAFMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.527148000003308 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05044 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.0254 100 +118.0504 60.217391 + +# SampleName = Xanthosine +# InChI = InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = UBORTCNDUKBEOP-UUOKFMHZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281039999545101 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.06788 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000011001000010010000001001010110110100011110011110010001100110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +108.0208 24.29497 +151.0257 100 +283.0679 22.294207 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5163120000020172 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.11332 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +67.0558 5.385577 +84.0786 100 +84.3087 9.057692 +130.0841 32.673077 +147.1133 10.432692 + +# SampleName = beta-Nicotinamide mononucleotide +# InChI = InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 +# InChIKey = DAYLJWODMCOQEW-TURQNECASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5219299999907889 +# MSLevel = MS2 +# IonizedPrecursorMass = 335.0644 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001100001001000010010001001001001010010100011110011110001000100110100001011110101100111100011110111010101111011111011111000000000000000000000000000 +80.0496 6.531068 +97.0289 28.395172 +123.0554 100 +335.0644 4.462226 + +# SampleName = 2-Isopropylmalic acid +# InChI = InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) +# InChIKey = BITYXLXUCSKTJS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.527484000002687 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.06067 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010000000000000011000000000000010000000100010000001001000011000100110000010010010110101100010000000000000000000000000000 +85.0663 43.130081 +113.0605 39.573171 +115.0399 100 +131.0718 8.658537 +157.051 9.597561 +175.0607 90.691057 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5305280000129642 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.06167 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +93.0466 41.373106 +110.0721 10.999053 +137.0345 25.752841 +154.0617 100 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5258679999542437 +# MSLevel = MS2 +# IonizedPrecursorMass = 664.11697 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +78.9608 54.995605 +96.9689 15.136244 +134.0502 23.30501 +158.9281 29.050689 +272.9574 22.22678 +408.0178 17.198945 +541.0511 19.534134 +542.058 17.79373 +664.1169 100 + +# SampleName = 2'-Deoxyuridine-5'-monophosphate +# InChI = InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 +# InChIKey = JSRLJPSBLDHEIO-SHYZEUOFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5260060000296107 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.03315 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000100000101001000000001000010000001001001111010010100011010001111001010100111100001011110101111111100111110110010101011111111010111000000000000000000000000000 +78.9598 100 +96.9696 32.619967 +111.0199 62.824049 +176.9954 15.896304 +195.0059 52.56481 +307.0331 56.370656 + +# SampleName = Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +# InChIKey = PHIQHXFUZVPYII-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5206600000349226 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.11299 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +60.0829 13.303269 +85.0306 26.069147 +102.0938 19.770763 +103.0412 47.3882 +162.113 100 + +# SampleName = 3'-Dephosphocoenzyme A +# InChI = InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1 +# InChIKey = KDTSHFARGAKYJN-IBOSZNHHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5324400000290552 +# MSLevel = MS2 +# IonizedPrecursorMass = 686.14107 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000011001000010011001001011011111111100111110011110111011100111100101111110111111111101111110111011111111011111111111000000000000000000000000000 +78.9599 64.373814 +96.9698 15.090133 +272.9574 24.098672 +339.0795 100 +346.0568 55.170778 +357.0902 30.73055 +408.0121 59.535104 +419.0459 72.533207 +686.1411 50.664137 + +# SampleName = 3-Hydroxypyridine +# InChI = InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H +# InChIKey = GRFNBEZIAWKNCO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5277799999987565 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.02931 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000010000000100001100000000010100011000001010001100011111000000000000000000000000000 +94.0293 100 + +# SampleName = Acacetin-7-O-rutinoside +# InChI = InChI=1/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = YFVGIJBUXMQFOF-PJOVQGMDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5297039999732078 +# MSLevel = MS2 +# IonizedPrecursorMass = 591.1714 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +268.0383 38.388815 +283.0618 100 +591.1714 4.285619 + +# SampleName = Hinokitiol +# InChI = InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)/f/h11H +# InChIKey = FUWUEFKEXZQKKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5236240000101589 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.07593 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000010000000000000001000001010100000000000000000000001000000000000100000000000001100000000000100010000011010100101100011000000000000000000000000000 +119.0747 23.664905 +145.9212 48.523469 +162.927 100 +163.0759 9.841467 + +# SampleName = 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID +# InChI = InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ +# InChIKey = PCMORTLOPMLEFB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.527484000002687 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.06067 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100010000000110011010011010100101101111000000000000000000000000000 +75.0022 22.326715 +93.048 52.002786 +121.0467 66.61442 +135.0633 9.740509 +149.0435 98.554511 +163.0625 13.364681 +164.0708 80.825496 +165.0419 12.438175 +179.0961 12.373737 +193.0406 52.298851 +208.0669 64.298154 +223.0607 100 +223.0901 66.475096 + +# SampleName = 5-AMINOVALERIC ACID +# InChI = InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +# InChIKey = JJMDCOVWQOJGCB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5325919999989992 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07117 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001001011000001100000001100101111111010010000000000000000000000000000 +99.9265 6.180992 +115.9209 5.719776 +116.0712 100 + +# SampleName = 3-Hydroxykynurenine +# InChI = InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) +# InChIKey = VCKPUUFAIGNJHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5308640000123432 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0719 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001110000000011001100011101100110111010101110111111011111000000000000000000000000000 +108.0652 14.277756 +134.0891 24.066852 +144.073 24.241942 +147.0609 74.214087 +160.0722 34.333466 +160.8744 23.270991 +162.0872 100 +162.8725 31.730999 +164.8728 19.052925 +188.0709 24.767211 +197.8502 15.650617 +206.0879 63.589335 +223.0719 20.067648 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5237340000689983 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.04472 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +78.9723 26.405598 +107.0534 9.885834 +134.0678 100 +328.0948 53.89148 + +# SampleName = gamma-Glu-Cys +# InChI = InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1 +# InChIKey = RITKHVBHSGLULN-WHFBIAKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5214520000151879 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.07014 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001001101000101110010000000010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +74.0229 9.013589 +84.0455 100 +85.0449 8.360835 +120.0135 8.184907 +122.029 11.116234 +130.0507 23.63504 +151.986 11.305508 +186.0245 11.028876 +188.0435 5.060665 +241.0334 12.230041 +251.0701 5.205047 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5139639999924839 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1198 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +119.0369 16.011645 +136.0629 100 +148.0634 14.643377 +185.0829 6.250364 +202.1102 18.049491 +220.1198 48.289665 + +# SampleName = 1,6-Anhydro-beta-D-Glucose +# InChI = InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = TWNIBLMWSKIRAT-VFUOTHLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5205799999998817 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.06062 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000011001000000000000001000000000010000011100001010000001000100100000001001001100011000011110010010001011010101000111000000000000000000000000000 +73.0482 26.656473 +99.5114 13.61366 +133.0511 100 +149.045 60.066259 +163.0634 69.444444 + +# SampleName = Citramalic acid +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-RXMQYKEDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5273559999920963 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.02937 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +85.0298 50.048 +87.0088 91.92 +103.0395 7.7176 +129.0193 20.032 +145.8903 6.0872 +146.8985 36.432 +147.0294 100 + +# SampleName = N-6-(delta-2-Isopentenyl)adenosinehemihydrate +# InChI = InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = USVMJSALORZVDV-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.51984800001037 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.16715 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111010111111011111111111000000000000000000000000000 +69.0733 12.0234 +119.0402 15.492085 +136.0656 100 +148.0668 65.760496 +204.1272 55.423262 +336.1671 28.011012 + +# SampleName = 5-Aminolevulinate +# InChI = InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) +# InChIKey = ZGXJTSGNIOSYLO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5208519999939654 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.06604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100010000100010000000100000100011001001011000101100000011100111111111010010000000000000000000000000000 +68.0503 10.473433 +86.06 100 +114.0548 82.163023 +115.9657 11.624439 +132.066 17.735631 + +# SampleName = Cytidine-5'-diphosphate +# InChI = InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = ZWIADYZPOWUWEW-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5224399999974594 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.02598 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100111110110010101111011111010111000000000000000000000000000 +105.0758 71.015228 +121.0703 33.22335 +129.0576 11.406091 +147.0723 12.852792 +267.1382 41.050761 +387.1947 100 +404.026 9.258883 +404.2043 68.832487 +404.2288 68.22335 + +# SampleName = beta-Nicotinamide adenine dinucleotide +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5221960000199033 +# MSLevel = MS2 +# IonizedPrecursorMass = 664.11692 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100001001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +136.0622 100 +232.0822 13.396624 +348.07 10.93038 +428.0358 31.793249 +524.059 18.052743 +542.0682 15.352321 +664.1169 29.894515 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5254719999925328 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07113 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +69.0348 19.508828 +86.0609 23.691814 +87.045 100 +104.0711 14.886035 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5205799999998817 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.06062 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0555 6.328761 +119.0497 7.644697 +153.0195 17.385971 +271.0606 100 + +# SampleName = D-(+)-Melezitose +# InChI = InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 +# InChIKey = QWIZNVHXZXRPDR-WSCXOGSTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5289440000524337 +# MSLevel = MS2 +# IonizedPrecursorMass = 503.16123 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000110000011100001010000000000100100000001001001110011000011110010110001011010101000111000000000000000000000000000 +59.0161 18.438632 +71.0158 32.764588 +85.0311 6.450704 +89.0255 33.352113 +101.0256 53.762575 +113.0255 34.816901 +119.0359 14.032193 +131.0359 15.440644 +143.0364 11.895372 +161.0468 13.444668 +179.0573 24.32998 +323.1015 45.513078 +503.1612 100 + +# SampleName = L-beta-Homoisoleucine +# InChI = InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1 +# InChIKey = JHEDYGILOIBOTL-NTSWFWBYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5327199999953791 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.10247 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000001000001000000100000010001001101110000011001001011000000100000000110100111111110010000000000000000000000000000 +142.8891 10.108596 +143.8999 51.757777 +144.1025 100 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5198840000275595 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.05514 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +77.041 21.524858 +91.0565 11.077744 +93.0723 9.132466 +103.0569 19.132466 +105.0723 23.390057 +121.0675 23.723724 +177.0551 100 + +# SampleName = 5-AMINOVALERIC ACID +# InChI = InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +# InChIKey = JJMDCOVWQOJGCB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5154079999982741 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08677 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001001011000001100000001100101111111010010000000000000000000000000000 +55.0554 14.24539 +56.0512 5.907125 +83.0498 7.94901 +100.0764 34.486683 +101.06 100 +118.0868 27.134077 + +# SampleName = Aminocaproic acid +# InChI = InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +# InChIKey = SLXKOJJOQWFEFD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5153440000071896 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10242 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001011011000001100000001100101111111010010000000000000000000000000000 +69.0708 86.003236 +73.0656 14.830097 +79.0552 35.323625 +96.0819 24.959547 +97.0662 12.807443 +114.0916 100 +115.0771 13.673139 +115.966 12.556634 +132.1024 50.703883 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5205799999998817 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.06062 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +67.0186 18.0406 +68.9985 16.131215 +91.0549 32.333039 +119.0501 46.837305 +121.0305 16.699029 +141.0732 6.013533 +145.0296 20.411886 +153.0198 100 +163.0419 7.166814 +243.0659 6.572521 +271.0606 37.010886 + +# SampleName = Malvidin-3-galactoside +# InChI = InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1 +# InChIKey = PXUQTDZNOHRWLI-XSEKTIEYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 245559.21966995462 +# MSLevel = MS2 +# IonizedPrecursorMass = 491.11897 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110011011010101101111000000000000000000000000000 +214.0275 25.887709 +226.0276 13.406677 +242.0228 16.115326 +254.0232 18.330804 +270.0182 21.274659 +271.0255 12.365706 +298.0145 9.030349 +299.021 17.223065 +313.0362 71.972686 +314.0445 19.878604 +328.0596 100 +329.0678 64.688923 +491.119 90.500759 + +# SampleName = 1-Aminocyclopropane-1-carboxylate +# InChI = InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) +# InChIKey = PAJPWUMXBYXFCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5255359999978282 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.05548 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000001000000000001000000000000000001000001100010000000010000001100000100011001000010100000100000001101100111111010011000000000000000000000000000 +56.0514 7.470681 +102.0555 100 + +# SampleName = 5-Methylcytosine +# InChI = InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) +# InChIKey = LRSASMSXMSNRBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5221560000023828 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.06671 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000010010000000000000000000001111010000000000000000111000000100010100001011110001100010100010100110000101100001110110111000000000000000000000000000 +125.9861 1.708228 +126.0643 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5188400000122328 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.06229 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +135.9462 1.028332 +136.0623 100 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.52099600000588 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.10276 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +160.0746 100 +176.95 6.501792 +176.9854 7.739546 +177.0211 6.767025 +177.0652 10.203106 +177.0965 64.014337 + +# SampleName = Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside +# InChI = InChI=1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1/fC41H45O22/h43-46H/q+1/b8-3+ +# InChIKey = JSYDBTWJIIAZPU-NEVABJEQSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 889.24021 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +287.0533 100 +449.1058 15.352542 +727.1838 18.582806 +889.2402 1.638557 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5188400000122328 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.06229 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +119.035 37.421163 +136.0623 100 + +# SampleName = Acacetin-7-O-neohesperidoside +# InChI = InChI=1/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = MLWDGPFGTFOLRJ-CUVHLRMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5297040000868947 +# MSLevel = MS2 +# IonizedPrecursorMass = 591.1714 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +268.0391 45.443843 +283.0628 100 +591.1714 25.052979 + +# SampleName = 5-Methylcytosine +# InChI = InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) +# InChIKey = LRSASMSXMSNRBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5221560000023828 +# MSLevel = MS2 +# IonizedPrecursorMass = 126.06671 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000010010000000000000000000001111010000000000000000111000000100010100001011110001100010100010100110000101100001110110111000000000000000000000000000 +83.057 16.057946 +109.0347 12.37928 +126.0643 100 + +# SampleName = Ononin +# InChI = InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +# InChIKey = MGJLSBDCWOSMHL-MIUGBVLSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5262839999886637 +# MSLevel = MS2 +# IonizedPrecursorMass = 429.11858 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +162.9133 6.045052 +223.07 8.740768 +251.0708 12.348597 +252.0762 52.621861 +267.1003 100 +293.8576 5.265879 +341.1086 5.025849 +429.1186 21.731905 + +# SampleName = Syringetin-3-O-glucoside +# InChI = InChI=1/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 +# InChIKey = JMFWYRWPJVEZPV-AVGVHVDKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.524828000038724 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.11389 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +230.0256 5.892747 +241.0172 10.063694 +242.025 24.840764 +258.0198 23.114855 +270.0207 8.972673 +272.0363 5.37292 +273.0441 26.751592 +286.0157 15.882474 +287.0568 7.2406 +301.0393 22.642285 +316.0634 9.038422 +329.0352 14.06616 +344.0569 54.509965 +345.067 11.826587 +507.1139 100 + +# SampleName = Syringetin-3-O-galactoside +# InChI = InChI=1/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17+,19+,20-,23+/m1/s1 +# InChIKey = JMFWYRWPJVEZPV-UOCKATJYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.524828000038724 +# MSLevel = MS2 +# IonizedPrecursorMass = 507.11389 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +241.015 5.688073 +242.022 10.098986 +258.0174 7.679865 +269.0093 5.692902 +270.0171 6.460647 +273.0407 59.391598 +286.0132 6.055046 +287.0563 12.60985 +301.0355 46.523419 +315.0395 8.406567 +316.0595 25.301787 +329.031 27.691936 +330.0394 10.830517 +344.054 100 +345.0624 16.129889 +507.1139 3.763882 + +# SampleName = Kaempferol-3-O-(6""-p-coumaroyl)-glucoside +# InChI = InChI=1/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 +# InChIKey = DVGGLGXQSFURLP-FIZCXTQCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5348919997913981 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.12953 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +145.0308 8.952354 +151.0036 4.592111 +255.0307 10.749328 +256.038 4.259861 +257.0496 4.590697 +284.0342 98.642726 +285.0425 100 +447.0952 3.858335 +593.1295 3.820161 + +# SampleName = Kaempferol-3-O-(6""-p-coumaroyl)-glucoside +# InChI = InChI=1/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 +# InChIKey = DVGGLGXQSFURLP-FIZCXTQCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5348919997913981 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.12953 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +227.0366 17.007576 +255.0318 31.098485 +284.0336 55.606061 +285.0423 62.348485 +593.1295 100 + +# SampleName = Methyl Jasmonate +# InChI = InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 +# InChIKey = GEWDNTWNSAZUDX-GHMZBOCLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5284999999730644 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.13344 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000100000000000000001001001000000001000101010100001001111001000100000010011011010110101100011000000000000000000000000000 +74.9733 23.681378 +148.9725 19.967707 +206.9468 6.765339 +222.973 100 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5258679999542437 +# MSLevel = MS2 +# IonizedPrecursorMass = 664.11697 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +78.9603 76.336898 +96.972 15.83779 +134.0497 56.256684 +158.9254 27.495544 +211.0022 22.41533 +272.9626 15.83779 +312.9555 39.019608 +346.0578 27.459893 +408.0104 12.540107 +430.006 20.766488 +448.0127 49.269162 +463.972 12.032086 +485.9635 58.15508 +490.0278 17.566845 +527.965 18.368984 +540.0659 13.377897 +541.0693 38.600713 +542.0636 15.811052 +542.0909 14.393939 +557.9946 19.714795 +663.135 14.572193 +663.4788 29.117647 +663.527 26.105169 +663.9124 13.404635 +664.0099 100 +664.1169 70.668449 +664.4997 14.108734 + +# SampleName = Isorhamnetin-3-Galactoside-6''-Rhamnoside +# InChI = InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1 +# InChIKey = UIDGLYUNOUKLBM-ZLADREHTSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5489440000019385 +# MSLevel = MS2 +# IonizedPrecursorMass = 623.16121 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +299.0198 17.929978 +300.0261 9.753625 +314.042 100 +315.0503 90.958387 +316.0553 11.929742 +623.1612 31.592597 +624.1649 7.938229 + +# SampleName = 2,5-DIHYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) +# InChIKey = WXTMDXOMEHJXQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226720000166551 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.01881 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +108.0218 93.511397 +109.0294 100 +153.0188 66.326388 + +# SampleName = Glycyl-L-proline +# InChI = InChI=1/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1/f/h11H +# InChIKey = KZNQNBZMBZJQJO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5262439999853541 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.07699 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100111100001110011000100000000011100001100111001011011000111100100011101101111111010011000000000000000000000000000 +98.0618 5.303757 +114.0558 100 +127.0878 16.56275 +171.077 92.086331 + +# SampleName = 3,4-Dihydroxymandelate +# InChI = InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) +# InChIKey = RGHMISIYKIHAJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5273559999920963 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.02937 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000110000000001001100010000000110011010001010100101001111000000000000000000000000000 +137.0242 100 +139.04 6.603618 +183.0294 30.538651 + +# SampleName = D-(+)-Raffinose +# InChI = InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 +# InChIKey = MUPFEKGTMRGPLJ-ZQSKZDJDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5289440000524337 +# MSLevel = MS2 +# IonizedPrecursorMass = 503.16123 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000110000011100001010000000000100100000001001001110011000011110010110001011010101000111000000000000000000000000000 +59.016 17.601908 +71.0156 37.337381 +87.0101 10.984389 +89.0256 38.386817 +101.0254 38.755421 +113.0253 19.856895 +161.0463 14.887251 +179.057 57.805724 +221.0684 44.579358 +503.1612 100 + +# SampleName = Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside +# InChI = InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 +# InChIKey = DDELFAUOHDSZJL-CPGGTDLHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5530600000156483 +# MSLevel = MS2 +# IonizedPrecursorMass = 739.20855 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +255.0309 14.987337 +283.0251 69.663531 +284.0334 70.224313 +285.0414 29.323444 +430.0937 34.298119 +431.0993 7.937771 +593.1523 95.785094 +594.1605 26.230101 +739.2086 100 +740.2183 33.068017 + +# SampleName = Anserine +# InChI = InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 +# InChIKey = MYYIAHXIVFADCU-QMMMGPOBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5343720000041685 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.11443 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111100001111011100100010000011100011111111001010011000011100101011101101111111111011000000000000000000000000000 +151.0507 14.427481 +164.8955 16.70229 +166.0987 22.944384 +168.0772 100 +223.0287 27.960742 +238.915 9.971647 +239.1144 73.827699 + +# SampleName = Quercetin-3,7-O-alpha-L-dirhamnopyranoside +# InChI = InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 +# InChIKey = GXLQUHPXGLZNGE-BJBZVNFPSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5542600000580933 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15064 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110011010100101101111000000000000000000000000000 +255.0312 5.393258 +271.0262 23.903588 +283.0275 6.768757 +299.0208 64.606742 +300.0302 6.832186 +301.0377 52.990214 +446.0878 35.447626 +447.0967 31.841247 +593.1506 100 + +# SampleName = Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside +# InChI = InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 +# InChIKey = UYVBMGULWGRDQT-KABOUGNXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5530600000156483 +# MSLevel = MS2 +# IonizedPrecursorMass = 739.20855 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +227.0362 5.880848 +255.0309 14.230019 +284.0336 48.940058 +285.0411 84.673489 +286.0473 12.390351 +739.2086 100 +740.2189 36.769006 + +# SampleName = 7-Methylquercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside +# InChI = InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22-,24+,25-,26+,27+,28+,30+,32+,33-,34-/m0/s1 +# InChIKey = NMGVHLDIHNFGQB-OTCPXFHUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5577439998205591 +# MSLevel = MS2 +# IonizedPrecursorMass = 769.21911 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +314.0428 38.526133 +315.0503 56.059071 +316.0547 6.169104 +769.2191 100 +770.2242 30.91067 + +# SampleName = Methyl 5-chloro-5-oxovalerate +# InChI = InChI=1/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3 +# InChIKey = JCAZSWWHFJVFPP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5258280000077775 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.01622 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000100011000100010100001001000001010100000000011000000110101100010000000000000000000000000000 +145.8568 45.091667 +162.8555 100 + +# SampleName = Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = OTUCXMIQUNROBJ-JFNZIVIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5488799999966432 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.14556 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +299.0186 67.637699 +300.0256 13.980416 +301.0349 63.843329 +302.0387 6.237454 +446.0848 100 +447.0912 41.640147 +448.0959 4.310894 +463.0879 18.629131 +609.1456 8.807834 + +# SampleName = 2-Hydroxyisocaproic acid +# InChI = InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) +# InChIKey = LVRFTAZAXQPQHI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5282440000087263 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.07084 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000001000000000000010000000100100000001001000011000000100000010010010110101100010000000000000000000000000000 +69.0359 6.513554 +85.0667 80.195783 +131.0708 100 + +# SampleName = Oxypurinol +# InChI = InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) +# InChIKey = HXNFUBHNUDHIGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5293680000022505 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.02562 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000110000001000010110000000000000011000001111110010000010010101111010001100010000001011110101100010000010100110000101100101111010111000000000000000000000000000 +108.0215 7.4768 +151.0256 100 + +# SampleName = Phosphorylcholine +# InChI = InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 +# InChIKey = YHHSONZFOIEMCP-UHFFFAOYSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 91028.85549495465 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.05824 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000011000000000000100001100000000000000000001000010000000000110001101010000101000100101100110100010101000111000001111000011110001011111110010000000000000000000000000000 +52.9646 17.005001 +59.5593 17.005001 +65.8643 15.386878 +66.3496 16.460724 +78.9429 24.6396 +81.1398 17.049132 +87.5454 16.137099 +181.8149 100 + +# SampleName = 1,3-Dimethylurate +# InChI = InChI=1S/C7H6N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3 +# InChIKey = XNSYLGPLANWBHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2015.1259480000192 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.05184 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000000000000001011110010100010011011110010001100010100001011110000100000000110000110010111000101011110111000000000000000000000000000 +68.0022 14.322262 +83.0252 25.246858 +94.0047 12.863555 +110.0355 93.491921 +111.0192 16.368941 +121.9998 6.355476 +123.0073 25.426391 +137.0223 100 +138.03 15.148115 +180.0279 33.617594 +195.0518 6.575404 + +# SampleName = 1,3-Dimethylurate +# InChI = InChI=1S/C7H6N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3 +# InChIKey = XNSYLGPLANWBHH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 2015.1259480000192 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.05184 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000000000000001011110010100010011011110010001100010100001011110000100000000110000110010111000101011110111000000000000000000000000000 +110.0371 15.533738 +137.0235 10.453409 +138.0318 12.338451 +180.0298 30.953231 +195.0518 100 +195.4028 3.7201 + +# SampleName = (2S)-2-Hydroxybut-3-enylglucosinolate +# InChI = InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1/f/h18H +# InChIKey = MYHSVHWQEVDFQT-AUYZFIFFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 0 +# MassError = -0.5238079999685397 +# MSLevel = MS2 +# IonizedPrecursorMass = 425.99312 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000001000000000100001100000011000011101101100100101011100101001100000111100110111001010100101100000010000101101111000111110010010101011011101010111000000000000000000000000000 +63.9582 18.928885 +71.9806 14.100088 +74.987 19.04302 +95.9418 49.359087 +96.951 89.99122 +97.9443 13.871817 +98.9487 27.023705 +134.9032 32.168569 +190.8317 44.231782 +207.8909 19.920983 +263.9186 28.463565 +425.9931 100 + +# SampleName = DL-Pipecolinic acid +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) +# InChIKey = HXEACLLIILLPRG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.53259200001321 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.07117 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +128.0712 100 + +# SampleName = 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID +# InChI = InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ +# InChIKey = NGSWKAQJJWESNS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.03954 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +145.9019 100 +162.9058 9.866042 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5252760000189483 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.08789 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +131.082 100 +174.0879 5.003113 + +# SampleName = Galactinol +# InChI = InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 +# InChIKey = VCWMRQDBPZKXKG-DXNLKLAMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5255240000110462 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.10841 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000000001001100011000011110010110001011010101000111000000000000000000000000000 +59.0154 28.262237 +71.0151 53.353467 +73.031 6.19479 +85.0302 17.025293 +87.0093 20.649302 +89.0248 44.532528 +97.03 5.167988 +101.0247 51.956713 +113.0246 20.976469 +119.0352 11.235686 +125.0248 8.664905 +143.0347 12.646282 +161.0452 40.065433 +179.0563 60.072984 +341.1084 100 + +# SampleName = DL-3-Aminoisobutyric acid +# InChI = InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +# InChIKey = QCHPKSFMDHPSNR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5225279999905297 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.05553 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000001000000000000000101000001000000100100000000000100100000011001000010000001100000000100101111111110010000000000000000000000000000 +73.0306 33.171642 +102.0555 100 + +# SampleName = Peonidin-3-O-beta-galactopyranoside +# InChI = InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18+,19+,20-,22-/m1/s1 +# InChIKey = ZZWPMFROUHHAKY-VRRLNDPFSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 230553.94201195464 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.10841 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011101000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +211.0406 16.004584 +227.0354 26.254138 +239.0366 10.749936 +255.0311 36.032595 +283.0263 65.762669 +284.0342 22.98192 +298.0497 100 +299.0579 63.980138 +461.1084 76.190476 + +# SampleName = Citramalate +# InChI = InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H +# InChIKey = XFTRTWQBIOMVPK-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5273559999920963 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.02937 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +85.0298 50.722892 +87.0092 88.461538 +129.0189 17.849861 +146.8984 38.943466 +147.0294 100 + +# SampleName = Scopoletin +# InChI = InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +# InChIKey = RODXRVNMMDRFIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5227360000219505 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.03446 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000000001001100000000010110011110001010100101101111000000000000000000000000000 +104.0268 34.375877 +120.0218 10.610098 +148.0159 28.085554 +176.0106 100 +191.0345 35.154278 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226720000166551 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.01881 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +65.0044 3.332673 +65.0418 7.39934 +67.0193 8.719472 +68.9981 3.037624 +75.0246 5.380198 +77.0404 42.69967 +79.0197 40.244224 +81.0352 29.485149 +82.0074 6.355776 +89.0397 100 +91.0192 3.781518 +93.0346 48.580858 +95.0125 3.492409 +103.0186 5.174917 +104.0265 6.765677 +105.0347 70.693069 +107.014 20.778878 +109.0303 3.89571 +121.0292 27.313531 +131.0141 3.863366 +133.0288 41.59736 +149.0237 17.623762 +177.0188 9.029703 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226720000166551 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.01881 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +77.0411 3.564356 +79.0206 1.282349 +81.0363 3.334585 +89.0412 12.591328 +93.0361 4.12086 +105.0357 19.836122 +107.0145 3.068966 +121.0304 3.26801 +133.0306 30.839877 +149.0251 5.926938 +177.0188 100 +177.2365 1.476955 +177.353 4.199385 +178.0287 1.061796 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5185100000062448 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.97458 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +78.9339 100 +148.9588 9.667532 +166.9746 9.818182 + +# SampleName = L-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 +# InChIKey = JDHILDINMRGULE-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5305920000182596 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.07732 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +72.0102 10.097209 +107.0621 5.032926 +151.0513 41.235497 +168.0773 100 + +# SampleName = Methylsuccinic acid +# InChI = InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) +# InChIKey = WXUAQHNMJWJLTG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5227360000219505 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.03446 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001000000000000010000000100100000001001000011000100110000010000000110101100010000000000000000000000000000 +87.0453 100 +131.0345 51.325052 + +# SampleName = Glyceric acid +# InChI = InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 +# InChIKey = RBNPOMFGQQGHHO-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226719999882334 +# MSLevel = MS2 +# IonizedPrecursorMass = 105.01881 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011000000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +72.994 9.759914 +75.0098 12.229566 +105.0188 100 + +# SampleName = 2-Aminoadipic acid +# InChI = InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H +# InChIKey = OYIFNHCXNCRBQI-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5318320000071708 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.061 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +98.0598 22.188312 +116.0714 82.084322 +142.0505 66.915339 +160.061 100 +160.8423 78.184695 + +# SampleName = DL-p-Hydroxyphenyllactic acid +# InChI = InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) +# InChIKey = JVGVDSSUAVXRDY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5228000000272459 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.05011 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001000000000000010000000110000000001001100011000000110011010001010110101001111000000000000000000000000000 +72.994 15.921803 +119.0507 48.683139 +134.037 21.868042 +135.0452 75.373337 +163.0398 82.921531 +180.8585 9.142004 +181.0501 100 + +# SampleName = (+/-)-cis,trans-abscisic acid +# InChI = InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/f/h17H +# InChIKey = JLIDBLDQVAYHNE-OAHLLOKOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -128.8831200000118 +# MSLevel = MS2 +# IonizedPrecursorMass = 263 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000000000001000000001000000001000100100000001001100011000100111010010011010110101100111000000000000000000000000000 +110.65 0.978385 +152.061 1.365008 +152.858 55.831974 +200.933 1.63907 +204.025 2.012643 +218.931 10.375204 +262.459 2.842577 +263.02 100 +263.627 1.319331 + +# SampleName = Gibberellin A53 +# InChI = InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 +# InChIKey = CZEMYYICWZPENF-VOLTXKGXSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -186.39799600003926 +# MSLevel = MS2 +# IonizedPrecursorMass = 347 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000000000000001000000000100000000000001100001001010011001000100110100001001111011000100110010111011010110101100111000000000000000000000000000 +346.457 2.21226 +347.076 100 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +85.0229 3.135568 +91.0346 1.955478 +97.025 1.868934 +153.0201 1.604302 +165.0211 2.34017 +229.0541 3.126563 +257.0506 3.014007 +285.0456 1.523762 +303.0559 100 +303.1464 17.513757 +304.0599 5.617809 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0342 8.805441 +151.9305 2.025606 +179.0221 5.635574 +243.0421 5.441244 +254.0121 3.29904 +255.0454 20.930498 +255.9819 5.293781 +256.9733 2.118198 +271.0414 39.1861 +271.9841 10.460677 +272.9419 3.98834 +297.4384 2.581161 +299.0183 3.380201 +300.0415 100 +301.0124 41.415181 +301.9381 9.724508 +302.8591 3.959762 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +107.0132 2.06971 +108.0213 2.219087 +151.0031 7.661411 +178.9982 3.679668 +199.0396 3.20166 +215.0346 2.177593 +227.0337 5.223237 +243.0293 13.822407 +244.0354 2.20249 +255.0293 24.414938 +256.0331 3.804149 +271.0242 56.33195 +272.0282 9.007469 +300.0267 89.593361 +301.0339 46.439834 +302.039 4.808299 +463.0876 100 +464.0911 16.879668 + +# SampleName = Hyperoside +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-DTGCRPNFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5500800000390882 +# MSLevel = MS2 +# IonizedPrecursorMass = 463.08765 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0047 11.629881 +178.9994 5.774382 +227.0367 6.523297 +243.0319 17.521222 +255.032 34.899076 +271.0266 69.477457 +272.0327 7.142049 +300.0288 100 +301.0383 51.329938 +463.0876 81.663837 +464.0979 8.709677 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5429359999880035 +# MSLevel = MS2 +# IonizedPrecursorMass = 436.04059 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.9931 33.59912 +79.959 10.637888 +95.9534 78.938686 +96.9612 81.908166 +178.0188 27.154248 +372.046 25.584273 +436.0406 100 + +# SampleName = Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside +# InChI = InChI=1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1/fC41H45O22/h43-46H/q+1/b8-3+ +# InChIKey = JSYDBTWJIIAZPU-NEVABJEQSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 443612.0362499546 +# MSLevel = MS2 +# IonizedPrecursorMass = 887.22461 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +283.0297 2.689416 +284.0363 34.559842 +285.0445 2.481701 +309.0443 3.255193 +339.0547 7.610287 +446.0921 10.425321 +579.1426 5.278932 +725.1777 100 +887.2246 1.672601 + +# SampleName = Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside +# InChI = InChI=1S/C33H40O18/c1-10-19(36)22(39)25(42)31(45-10)48-15-8-16(35)18-17(9-15)49-29(13-4-6-14(34)7-5-13)30(21(18)38)51-33-27(44)24(41)28(12(3)47-33)50-32-26(43)23(40)20(37)11(2)46-32/h4-12,19-20,22-28,31-37,39-44H,1-3H3 +# InChIKey = NLJNYZLJCNVCNR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5584399999634115 +# MSLevel = MS2 +# IonizedPrecursorMass = 723.21363 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010111011110011010100101101111000000000000000000000000000 +285.0392 100 +286.0439 13.791749 +431.0974 96.411264 +432.1029 20.589391 +577.1552 46.561886 +578.1602 12.981009 +723.2136 23.628029 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5454600000689425 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09274 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +151.0042 17.148697 +178.999 8.265202 +227.0368 26.647931 +243.0318 16.085846 +255.0316 52.401635 +256.0378 5.707716 +271.0269 61.241696 +272.0316 5.562085 +284.0353 19.381707 +285.0426 8.405723 +300.0295 85.769034 +301.0376 68.625447 +447.0927 100 +448.1033 10.319366 + +# SampleName = Kaempferol-3-O-alpha-L-rhamnoside +# InChI = InChI=1/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 +# InChIKey = SOSLMHZOJATCCP-AEIZVZFYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5371600000216858 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.11346 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +57.0354 0.523858 +71.0504 15.488842 +85.0289 19.643996 +99.5104 0.564825 +107.0492 0.579171 +111.0078 0.816684 +121.0285 2.563762 +129.0538 7.221041 +137.0229 0.77949 +147.0603 1.107333 +153.0178 4.022317 +157.0686 0.57864 +165.0177 2.421892 +213.0522 1.602019 +231.0636 0.548353 +241.0492 0.837407 +258.0522 1.012752 +286.9748 0.553666 +287.0536 100 +288.0566 2.320404 +433.1135 0.939426 + +# SampleName = Kaempferol-3-Glucoside-3''-Rhamnoside +# InChI = InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21+,22+,24-,26-,27-/m0/s1 +# InChIKey = YFPYXTNSQOUHPS-NIILUQFKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5542599999444064 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15064 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011000000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +227.0364 16.482672 +255.0313 34.816006 +284.0344 60.539478 +285.042 81.761343 +286.0474 9.710611 +593.1506 100 +594.1629 21.436227 + +# SampleName = Kaempferol-3-Glucoside-2''-p-coumaroyl +# InChI = InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3+/t21-,24-,26+,29-,30+/m1/s1 +# InChIKey = IKONEAPXVKTZFF-KKBGQYQZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5548919999682767 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.12951 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +145.0294 9.566884 +151.0033 8.562668 +229.0507 6.788041 +257.046 6.956688 +285.0402 100 +286.0448 12.03143 +307.0839 9.467229 +593.1295 30.406286 +594.1353 7.259486 + +# SampleName = Kaempferol-3-O-(6""-p-coumaroyl)-glucoside +# InChI = InChI=1/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 +# InChIKey = DVGGLGXQSFURLP-FIZCXTQCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5548919998545898 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.12951 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +227.035 20.403309 +255.0307 38.288521 +284.0327 62.150982 +285.0411 77.094105 +593.1295 100 +594.1378 23.976215 + +# SampleName = Kaempferol-3,7-O-bis-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 +# InChIKey = PUPKKEQDLNREIM-QNSQPKOQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5496399999174173 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.15573 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110011010100101101111000000000000000000000000000 +255.0308 26.067559 +283.0257 68.833652 +285.0417 100 +430.0936 22.540897 +431.1003 48.183556 +577.1557 77.374124 +578.165 16.195029 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5454600000689425 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.09274 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +151.0043 19.989474 +243.0318 20.221053 +255.0321 40.473684 +271.0267 72.263158 +300.0292 100 +301.0374 81 +447.0927 97.578947 + +# SampleName = 1-methoxyindole-3-carbaldehyde +# InChI = InChI=1/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 +# InChIKey = NFGIENSPALNOON-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5425280000110888 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.05551 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000000000000010000010001000000010000000001101100011001000000110000000110111100000000010000011000101000101101111111000000000000000000000000000 +131.0385 18.018078 +143.8994 6.320547 +159.0339 100 +174.0555 41.953263 + +# SampleName = Syringaldehyde +# InChI = InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 +# InChIKey = KCDXJAYRVLXPFO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5428000000051725 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.05009 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000000110000000000001100000000000110011010011010100101101111000000000000000000000000000 +123.0081 42.516754 +151.0027 98.026806 +166.0263 100 +181.0501 37.379002 + +# SampleName = Sinapoyl malate +# InChI = InChI=1/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1/f/h16,20H +# InChIKey = DUDGAPSRYCQPBG-NSHDSACASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5460920000359692 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.07161 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000011001000001000010000000110000000001001100011000100110011010011010110101101111000000000000000000000000000 +71.0153 16.13624 +93.0348 4.642507 +115.0032 12.250681 +121.0289 29.269755 +133.0134 14.343324 +147.0444 4.786376 +149.0235 69.100817 +164.0467 50.408719 +179.0704 4.569482 +193.0131 2.735695 +208.037 4.997275 +223.0596 100 +224.065 2.721526 +339.0716 2.779837 + +# SampleName = Kaempferol-3-Glucoside-2''-p-coumaroyl +# InChI = InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3+/t21-,24-,26+,29-,30+/m1/s1 +# InChIKey = IKONEAPXVKTZFF-KKBGQYQZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5331079998995847 +# MSLevel = MS2 +# IonizedPrecursorMass = 595.14515 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +119.0483 9.6 +147.0427 100 +148.0462 3.131163 +165.0528 2.253023 +231.0634 5.726512 +273.0742 3.825116 +287.0529 27.339535 +291.0838 16.018605 +309.0946 32.762791 +595.1451 2.647442 + +# SampleName = Prostaglandin E1 +# InChI = InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1/f/h24H +# InChIKey = GMVPRGQOIOIIMI-DODZYUBVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.538188000007267 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.23281 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000100000000000011100001001000010001000101110100001001111011000100110010011001010110101100011000000000000000000000000000 +113.0977 10.337431 +191.1441 12.075199 +235.1341 44.83008 +273.2233 33.935888 +317.2104 100 +335.2249 27.283683 +353.2328 20.715835 + +# SampleName = Quercetin-3-Arabinoside +# InChI = InChI=1/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 +# InChIKey = PZZRDJXEMZMZFD-IEGSVRCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5426040000315879 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.09273 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +73.0298 10.41354 +137.0232 3.818349 +153.0179 5.342319 +165.0177 3.090826 +201.0543 2.064635 +229.0495 5.18303 +257.0445 3.075509 +303.0483 100 +304.0539 3.360392 +435.0927 1.955889 + +# SampleName = 1-Isothiocyanato-6-(methylsulfinyl)-hexane +# InChI = InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3 +# InChIKey = XQZVZULJKVALRI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5179000000055112 +# MSLevel = MS2 +# IonizedPrecursorMass = 206.0673 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010001000000001100000100000100001001000010100001000000101000001001100110110000100011001000001000000001100001011010110010000000000000000000000000000 +55.0581 25.063796 +65.0088 7.321372 +71.9939 19.14673 +80.0521 5.37799 +81.0724 11.929825 +83.0877 55.598086 +98.0988 15.837321 +108.0834 22.177033 +109.0907 63.652313 +133.0707 16.092504 +142.0704 100 +147.0868 13.325359 +206.0673 95.53429 + +# SampleName = Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside +# InChI = InChI=1S/C33H40O18/c1-10-19(36)22(39)25(42)31(45-10)48-15-8-16(35)18-17(9-15)49-29(13-4-6-14(34)7-5-13)30(21(18)38)51-33-27(44)24(41)28(12(3)47-33)50-32-26(43)23(40)20(37)11(2)46-32/h4-12,19-20,22-28,31-37,39-44H,1-3H3 +# InChIKey = NLJNYZLJCNVCNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5295600000181366 +# MSLevel = MS2 +# IonizedPrecursorMass = 725.22927 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010111011110011010100101101111000000000000000000000000000 +71.0509 12.105263 +83.0502 7.260062 +85.0295 24.93808 +111.0448 8.106295 +129.0553 15.128999 +147.0658 4.407121 +153.0541 4.00774 +171.0656 2.19453 +239.0923 12.244582 +257.1018 3.206398 +275.1136 3.317337 +287.0555 100 +288.0581 4.852941 +293.1229 2.020124 +433.1141 61.816305 +434.1191 3.566563 +579.1735 6.480908 +725.2292 14.365325 + +# SampleName = Quercetin-3,4'-O-di-beta-glucopyranoside +# InChI = InChI=1/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 +# InChIKey = RPVIQWDFJPYNJM-DEFKTLOSSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -141.02349999984654 +# MSLevel = MS2 +# IonizedPrecursorMass = 625 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +150.9969 5.882788 +178.9904 7.470697 +299.0066 29.463294 +300.0117 65.330043 +301.0204 100 +302.0234 3.041949 +462.0558 4.911166 +463.0652 34.454041 +625.0999 4.624306 + +# SampleName = Quercetin-7-O-rhamnoside +# InChI = InChI=1/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1 +# InChIKey = QPHXPNUXTNHJOF-XNFUJFQVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5425399999694491 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10838 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +137.0238 3.794687 +153.0173 6.025564 +165.017 3.966447 +201.0551 2.518474 +229.0495 6.103455 +257.0439 3.267426 +287.0565 2.144997 +303.0506 100 +304.0534 3.155582 +449.1084 11.97124 + +# SampleName = 1-Isothiocyanato-9-(methylsulfinyl)-nonane +# InChI = InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3 +# InChIKey = MQFLXLMNOHHPTC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5177080000180467 +# MSLevel = MS2 +# IonizedPrecursorMass = 248.11425 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010001000000001100000100000100001001000010100001000000101000001001100110110000100011001000001000000001100001011010110010000000000000000000000000000 +55.0589 14.653784 +65.0103 11.154053 +69.0735 78.797638 +81.073 11.352657 +83.0888 48.502415 +100.0261 10.016103 +102.0412 11.406334 +108.0846 19.597424 +114.0415 33.166935 +122.1008 19.076758 +128.0574 22.345679 +150.1325 11.771337 +151.14 16.935051 +168.1434 10.622652 +175.1212 12.887815 +184.1192 86.044015 +248.1142 100 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5401040000378998 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10457 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +119.035 7.770099 +136.0616 100 +268.1046 10.651489 + +# SampleName = Daphnetin +# InChI = InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H +# InChIKey = ATEFPOUAMCWAQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226720000166551 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.01881 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +93.0357 10.598687 +105.0356 10.764774 +121.0301 20.162225 +133.0304 10.13905 +149.0251 10.656624 +177.0188 100 + +# SampleName = Quercitrin +# InChI = InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 +# InChIKey = OXGUCUVFOIWWQJ-HQBVPOQASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5425399999694491 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.10838 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +71.0508 16.614915 +85.0292 24.59939 +121.0285 2.326864 +129.0543 7.671195 +137.0227 3.642917 +153.0179 6.989188 +165.0176 3.831439 +229.0487 4.485722 +257.0445 2.635431 +287.0545 55.447741 +303.0486 100 +304.0537 2.960909 +449.1084 2.003604 + +# SampleName = Kaempferol-7-O-alpha-L-rhamnoside +# InChI = InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1 +# InChIKey = HQNOUCSPWAGQND-GKLNBGJFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5508399999598623 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.09782 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +107.0147 20.884276 +151.0041 53.824282 +257.0474 25.217515 +284.0347 45.180552 +285.0416 64.174012 +431.0978 100 + +# SampleName = Esculin +# InChI = InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 +# InChIKey = XHCADAYNFIFUHF-TVKJYDDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5260919999727776 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.07163 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011010001000100110000001001001100011000011110011110001011110101001111000000000000000000000000000 +89.0409 5.319976 +105.0354 8.64231 +133.0304 15.474367 +177.0192 100 +177.3528 4.071892 +339.0716 20.589275 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5219119999821942 +# MSLevel = MS2 +# IonizedPrecursorMass = 173.00864 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +85.0295 100 +111.0084 10.707023 +129.0178 26.791204 +173.0086 8.711279 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5251999999984491 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.06571 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0574 18.086124 +128.0664 8.124402 +137.0274 21.515152 +152.0669 15.518341 +153.0748 10.987241 +181.0704 18.229665 +199.0808 23.285486 +227.0766 10.304625 +237.0619 5.247209 +255.0657 100 + +# SampleName = Kaempferol-7-O-alpha-L-rhamnoside +# InChI = InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1 +# InChIKey = HQNOUCSPWAGQND-GKLNBGJFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5508399999598623 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.09782 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110001010100101101111000000000000000000000000000 +63.026 2.160891 +65.005 1.281728 +83.0147 5.256526 +107.0137 18.733123 +123.0087 1.14559 +132.0215 1.79928 +133.0283 1.131413 +149.9949 2.635014 +151.0027 100 +152.006 3.366337 +163.0028 2.635014 +164.0107 5.864086 +171.0438 1.100585 +185.0602 4.315932 +199.0402 1.299505 +212.0482 1.007426 +213.0552 11.174617 +227.0349 3.607111 +228.0431 1.720522 +229.0507 9.210171 +239.0349 1.123987 +240.0435 3.00405 +241.0506 6.79568 +255.0302 6.950945 +256.0362 2.466247 +257.045 57.065707 +258.0495 3.280828 +283.0259 1.462196 +284.0323 80.445545 +285.0404 63.816382 +286.0438 4.0009 +431.0978 1.297705 + +# SampleName = DL-5-Hydroxylysine +# InChI = InChI=1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/f/h10H +# InChIKey = YSMODUONRAFBET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5263080000190712 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.09264 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001011000001100100011100111111111010010000000000000000000000000000 +115.0874 11.13882 +125.0718 5.731505 +143.0823 13.819618 +143.8905 17.298421 +160.843 15.228595 +160.8926 41.093101 +161.0926 100 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5296880000003057 +# MSLevel = MS2 +# IonizedPrecursorMass = 173.10387 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +131.0823 100 +173.1039 16.83605 + +# SampleName = 2-Deoxyribose 5'-phosphate +# InChI = InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1/f/h8-9H +# InChIKey = KKZFLSZAWCYPOC-PYHARJCCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5233220000206984 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.01644 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000010001000000000001001000000000010000011100001000001010100100100000000001101111111000011110010010101011010101000011000000000000000000000000000 +78.9596 58.8 +96.9694 100 +213.0164 16.477778 + +# SampleName = Adenosine 5'-diphospho-glucose +# InChI = InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1/f/h28,30H,17H2 +# InChIKey = WFPZSXYXPSUOPY-ROYWQJLOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5223599998771533 +# MSLevel = MS2 +# IonizedPrecursorMass = 588.07444 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000011001000010010001001001010110111100011110011110011001100110100001001111111100111101111110111110101111011111011111000000000000000000000000000 +78.9601 72.330097 +96.9703 29.014563 +134.0475 13.718447 +158.926 15.169903 +241.013 41.286408 +272.9593 6.592233 +320.9791 5.393204 +346.0571 87.669903 +408.0136 9.92233 +588.0745 100 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5174720000127309 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.07727 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +83.0607 17.142538 +93.0449 11.945126 +110.0715 100 +156.0773 25.373634 + +# SampleName = 3'-Dephosphocoenzyme A +# InChI = InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1 +# InChIKey = KDTSHFARGAKYJN-IBOSZNHHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5324400000290552 +# MSLevel = MS2 +# IonizedPrecursorMass = 686.14107 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000011001000010011001001011011111111100111110011110111011100111100101111110111111111101111110111011111111011111111111000000000000000000000000000 +78.9601 34.303302 +339.0802 23.595411 +419.0465 12.451035 +686.1411 100 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.52099600000588 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.10276 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +160.0758 48.578492 +176.9541 7.312732 +177.1014 100 + +# SampleName = N,N-Dimethylformamide +# InChI = InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 +# InChIKey = ZMXDDKWLCZADIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5201559999932215 +# MSLevel = MS2 +# IonizedPrecursorMass = 74.06056 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000010100001000010000000000000000000000000110000101010110010000000000000000000000000000 +74.0606 100 +90.5199 2.274763 +99.5101 3.24031 + +# SampleName = m-Hydroxycinnamic acid +# InChI = InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+/f/h11H +# InChIKey = KKSDGJDHHZEWEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5281159999981355 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.03954 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +145.8744 46.967108 +162.8748 100 + +# SampleName = Kaempferol-3,7-O-bis-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 +# InChIKey = PUPKKEQDLNREIM-QNSQPKOQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5496399999174173 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.15573 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000010110011110011010100101101111000000000000000000000000000 +213.0537 0.68 +255.0288 2 +257.0439 0.91239 +283.0232 46.673171 +284.03 9.09561 +284.8431 0.555902 +284.9091 0.614049 +284.9637 0.781073 +285.0386 100 +285.2231 0.827805 +285.3082 0.976585 +285.4603 1.54439 +285.6591 0.513463 +285.694 0.507902 +285.76 0.642146 +285.8205 0.608976 +285.9038 0.718049 +285.9257 0.719317 +285.9796 0.768488 +286.0443 12.458537 +286.1245 0.659707 +286.1729 0.607707 +286.2452 0.839415 +286.294 0.66039 +286.3227 0.669073 +286.4052 0.724683 +286.469 0.684488 +286.5122 0.569561 +286.5308 0.538244 +286.5557 0.580488 +286.5916 0.649561 +286.6242 0.599024 +286.7004 0.584976 +286.7561 0.55122 +286.8047 0.50878 +286.8507 0.529268 +286.9083 0.570049 +286.9506 0.551512 +430.089 31.297561 +431.0966 22.517073 +432.1007 2.878049 +577.1557 0.595512 + +# SampleName = Deoxycholate +# InChI = InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 +# InChIKey = KXGVEGMKQFWNSR-LLQZFEROSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5437600000277598 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.28484 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +327.2694 28.187092 +329.2844 9.970993 +343.2641 30.39884 +345.2805 72.733865 +347.2967 17.737491 +355.2648 15.656273 +391.2849 100 + +# SampleName = Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside +# InChI = InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 +# InChIKey = WLPJMCCYDZFCBL-HTMUFORZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5576799999289506 +# MSLevel = MS2 +# IonizedPrecursorMass = 755.20346 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +271.0252 7.563781 +299.0194 62.672522 +300.027 19.588038 +301.0356 6.037223 +446.0862 50.48097 +447.0927 12.128816 +609.1475 13.960686 +610.1519 3.29151 +755.2034 100 +756.2106 30.970305 + +# SampleName = 1-Isothiocyanato-7-(methylsulfinyl)-heptane +# InChI = InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3 +# InChIKey = OGYHCBGORZWBPH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.5178360000286375 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.08295 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010001000000001100000100000100001001000010100001000000101000001001100110110000100011001000001000000001100001011010110010000000000000000000000000000 +55.0583 23.14481 +65.0096 10.248602 +69.0734 24.57427 +71.9941 14.742076 +80.0533 6.395277 +95.0863 12.883779 +97.1039 39.900559 +100.0251 10.919826 +101.0333 5.964574 +108.0837 26.264761 +112.1153 7.203232 +114.0404 15.170914 +122.1002 14.481044 +123.107 60.640149 +147.087 14.456184 +156.086 100 +220.0829 92.2312 + +# SampleName = Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)-5-O-beta-glucopyranoside +# InChI = InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1/t15-,19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/m1/s1 +# InChIKey = OLBLWNPOURNBCY-MRBLLYQQSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 370593.6459659546 +# MSLevel = MS2 +# IonizedPrecursorMass = 741.18783 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000100000011100000010010011000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +283.0271 70.793229 +284.0345 47.560571 +339.0539 9.216728 +446.0875 51.244607 +579.1379 100 +741.1878 68.669101 + +# SampleName = Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside +# InChI = InChI=1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1/fC41H45O22/h43-46H/q+1/b8-3+ +# InChIKey = JSYDBTWJIIAZPU-NEVABJEQSA-O +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 443612.0362499546 +# MSLevel = MS2 +# IonizedPrecursorMass = 887.22461 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +283.026 19.438178 +284.0334 100 +285.0405 6.062992 +339.0516 8.738029 +446.0869 17.110023 +725.172 96.765269 +887.2246 87.805916 + +# SampleName = alpha-D-Galactose-1-phosphate +# InChI = InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1/f/h11-12H +# InChIKey = HXXFSFRBOHSIMQ-FPRJBGLDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5226260000199545 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02192 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +78.96 100 +96.9701 34.765292 +138.9802 7.15505 +241.0117 7.093409 +259.0219 39.454718 + +# SampleName = Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside +# InChI = InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1 +# InChIKey = JYXSWDCPHRTYGU-VYARGGPUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5542599999444064 +# MSLevel = MS2 +# IonizedPrecursorMass = 593.15064 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +151.0029 3.235879 +255.0301 4.452171 +256.0384 1.046125 +257.0455 1.131564 +283.0247 100 +284.0322 37.794493 +285.0407 80.201533 +286.0447 8.193301 +327.0519 3.102469 +430.0915 96.537042 +431.0979 27.973318 +432.1049 2.470905 +447.0943 70.380358 +448.0985 10.858643 +593.1506 2.372978 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +65.0385 0.296393 +66.0664 0.170006 +67.0415 0.390834 +80.0494 0.914248 +82.0651 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +180.0817 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +65.0385 0.253365 +67.0415 6.70256 +80.0494 2.227257 +82.065 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +67.0415 1.875822 +80.0494 1.603784 +82.065 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +97.0394 40.688198 +153.0706 100 +156.0441 41.840131 +159.0223 36.795901 +174.0216 40.73171 +179.0726 49.876333 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +81.0448 48.748153 +153.0705 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +95.0491 0.56096 +105.0574 0.109536 +106.0652 1.397576 +107.0729 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +180.0816 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +103.0541 0.153448 +130.0649 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +95.0492 0.175337 +106.0653 0.452525 +107.073 22.397114 +122.0964 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0768 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +180.0816 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +130.0407 0.35055 +181.0768 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +180.0815 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0768 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +180.0815 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +107.073 3.885982 +122.0963 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0338 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +153.0706 11.352237 +155.0611 0.291273 +180.0816 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0338 0.301988 +114.0104 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0338 100 +92.0001 5.72347 +121.0035 5.967954 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0339 0.102828 +114.0104 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0338 22.014212 +92.9972 1.75356 +114.0105 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0337 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0338 100 +82.0288 3.38027 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0338 3.343149 +114.0105 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0338 1.045278 +114.0104 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +58.0653 100 +67.0419 87.324374 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +65.0385 0.853898 +67.0415 13.940299 +80.0494 3.589582 +81.0573 0.310836 +82.065 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +67.0415 0.758105 +80.0495 0.603722 +82.065 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0338 10.669085 +79.0416 0.119489 +95.0367 0.10744 +114.0105 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +63.0231 0.27502 +65.0388 0.740316 +74.0154 0.839822 +75.0233 46.016605 +76.0185 12.471138 +77.0389 100 +78.0341 3.462923 +91.0421 0.445674 +92.0499 0.960628 +94.0417 0.799735 +95.0496 49.56842 +96.0448 1.044036 +102.0343 54.10171 +103.0421 0.739573 +103.0547 0.684191 +104.05 1.130739 +105.0452 44.438585 +113.0391 0.411481 +114.0343 0.294371 +117.0579 0.50215 +120.045 8.498082 +125.0392 1.980071 +126.047 6.051499 +127.0423 1.155573 +127.0548 8.190606 +128.0501 8.557641 +128.0627 0.558195 +129.0454 22.757278 +130.0405 73.249632 +139.0422 0.384036 +140.0502 1.451069 +141.0579 0.374044 +142.0532 2.603298 +143.0498 0.476533 +145.0655 3.590868 +146.0607 2.450037 +147.0559 0.502763 +151.0541 0.224961 +152.0501 7.235792 +153.0454 3.585867 +153.058 14.081393 +154.0406 1.034527 +154.0658 14.053406 +155.061 20.040525 +166.0533 0.441426 +170.0608 4.835092 +171.0561 1.117976 +179.0612 39.329568 +180.0565 2.371589 +180.069 25.555471 +181.0768 39.76526 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0338 31.59217 +79.0416 0.573289 +95.0366 0.425833 +114.0105 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +68.0256 0.234168 +78.0338 100 +79.0416 6.560599 +82.0288 0.28859 +95.0366 4.257416 +114.0105 27.174509 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +65.0385 1.277931 +67.0416 24.148053 +80.0494 4.617447 +81.0571 0.252188 +82.0651 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +153.0706 26.252285 +155.0611 3.577887 +180.0816 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +152.0627 100 +153.0705 3.791398 +155.061 15.817346 +179.0738 0.6727 +180.0816 4.48272 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +74.0155 0.200388 +91.0546 0.130729 +100.0312 0.137853 +128.0501 0.103545 +152.0628 100 +153.0455 0.290048 +153.058 0.382249 +153.0705 0.366415 +155.0611 15.337583 +170.0609 0.364504 +180.0816 0.336511 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0338 81.038739 +79.0416 2.580865 +82.0287 0.196296 +86.9998 0.136072 +95.0366 1.664143 +114.0105 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +67.0416 0.349759 +76.0182 0.242865 +78.0338 100 +79.0416 10.185781 +82.0288 0.365271 +95.0365 5.462475 +100.9898 0.214079 +114.0104 6.840076 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +65.0385 1.518646 +67.0415 40.856731 +80.0494 6.083089 +81.0572 0.67864 +82.0651 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +65.0385 2.718397 +66.01 0.652424 +67.0415 97.732027 +80.0494 7.638446 +82.065 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +65.0384 3.719953 +67.0415 100 +80.0494 7.618712 +82.0651 42.679952 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +65.0385 3.04076 +91.0541 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +67.0542 0.107811 +75.0229 3.24613 +76.0307 0.199768 +77.0385 100 +81.0334 1.433089 +89.0385 0.394371 +91.0542 0.223228 +94.0413 0.954722 +95.049 58.077528 +101.0385 0.447263 +102.0463 12.111045 +103.0541 62.49707 +104.0493 0.166604 +105.0446 44.900244 +119.049 0.529841 +128.0493 3.854742 +129.0446 4.001204 +129.0572 0.521716 +130.065 19.737123 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0389 40.521254 +78.0342 1.096142 +96.0448 1.119305 +109.0653 0.125612 +141.058 0.181227 +146.0608 1.324956 +154.0659 14.546638 +155.0611 10.457517 +181.0769 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.0233 0.184177 +77.0389 15.550793 +78.0342 0.386883 +96.0449 0.626694 +129.0705 0.167267 +141.0579 0.107288 +142.0532 0.312497 +145.0655 0.760176 +146.0607 0.542822 +147.056 0.149568 +153.058 0.996515 +154.0659 8.85209 +155.0611 4.300319 +181.0768 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +63.0232 1.103072 +65.0388 0.765503 +66.0466 0.532376 +74.0155 7.530657 +75.0233 100 +76.0185 40.354601 +77.0389 60.583996 +78.0342 1.432456 +78.0467 0.292155 +81.0339 0.51914 +89.039 0.895338 +90.0342 0.813771 +90.0469 0.333595 +91.0421 0.618559 +92.0499 0.899689 +94.0417 0.797668 +95.0496 28.636529 +99.0234 2.523566 +102.0343 50.847825 +103.0422 1.498618 +105.0452 24.683124 +113.0391 0.787259 +114.0343 1.190192 +115.0422 1.637546 +120.045 5.909088 +125.0392 3.886852 +126.047 13.112207 +127.0423 2.967954 +128.0501 4.559177 +129.0454 14.209585 +130.0406 47.216542 +140.0501 1.200364 +142.0532 0.770246 +143.0498 0.796213 +145.0654 1.652125 +146.0607 1.195817 +151.0423 1.282797 +152.0502 8.43562 +153.0454 4.34351 +153.058 8.534926 +154.0406 1.227604 +154.0533 0.733003 +154.0658 3.979988 +155.061 7.329917 +170.0608 5.896622 +171.0561 0.393084 +178.0534 0.67739 +179.0612 25.194275 +180.0564 2.183115 +180.0691 5.244625 +181.0769 3.286145 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0541 100 +136.112 2.79706 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +69.0698 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +69.0698 0.393917 +86.0963 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +69.0698 1.046238 +86.0963 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +85.1014 9.019953 +102.128 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +92.0494 0.17421 +119.0602 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +92.0494 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +118.0521 0.10394 +119.0602 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +119.0602 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +88.0179 3.378343 +91.0542 5.683801 +92.0494 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0542 3.926332 +92.0493 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0542 5.312769 +92.0493 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +65.0385 1.706921 +79.0416 0.482325 +92.0494 6.74639 +118.0526 0.838984 +119.0602 100 +121.0394 0.170976 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +65.0385 0.166753 +92.0494 1.529881 +118.0527 0.105096 +119.0602 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +117.0699 2.719589 +127.0541 0.159769 +144.0806 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 37.195052 +102.0464 0.789434 +122.9995 1.296744 +124.0074 0.125831 +129.0446 0.271723 +137.0151 3.984898 +138.023 0.484083 +158.9761 100 +172.9918 5.078122 +185.0822 0.101807 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +94.0652 0.571905 +95.0492 0.454881 +106.0652 6.533502 +107.0729 100 +120.0808 0.183866 +122.0964 42.288902 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +92.0494 0.153847 +119.0602 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +95.0491 0.69677 +105.0573 0.11432 +106.0652 1.881582 +107.0729 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 47.093967 +102.0462 0.106368 +122.9945 0.134682 +137.0152 1.767786 +158.9761 100 +172.9917 11.106404 +211.006 0.102595 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +65.0385 8.138516 +78.0338 0.156375 +79.0416 2.007865 +92.0494 19.893705 +96.0444 0.158284 +103.0291 0.107929 +117.0448 0.232481 +118.0525 2.762093 +119.0602 100 +121.0394 0.440577 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +154.0658 4.048152 +181.0769 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 76.590464 +109.0144 0.133332 +127.9779 0.129628 +137.0152 0.200078 +140.033 0.115525 +158.9761 100 +172.9918 18.142046 +189.1016 0.140292 +284.0715 1.245951 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +77.0386 0.4125 +91.0543 1.41728 +95.0492 0.198415 +103.0543 8.299026 +104.0495 0.127191 +115.0543 7.95407 +116.0496 0.433468 +116.0621 1.996534 +117.0699 32.428152 +126.0465 0.639797 +127.0543 22.458106 +128.0621 7.420984 +129.0448 0.113138 +131.0492 0.348392 +142.0652 0.169061 +143.073 68.120552 +144.0807 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 6.520533 +85.1011 10.265341 +99.1168 0.100409 +158.1901 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 100 +85.1011 22.91884 +158.1901 14.614868 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +116.062 1.459909 +117.0698 100 +127.0541 2.058086 +128.0619 2.509664 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +91.0543 0.137868 +103.0543 2.378871 +115.0543 1.035251 +116.0496 0.111708 +116.0621 0.533337 +117.0699 14.312022 +127.0542 2.826511 +128.0621 2.201677 +131.0493 0.108323 +143.073 21.542251 +144.0806 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +85.1014 18.931921 +102.128 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +85.1014 12.376263 +89.1195 0.109349 +102.128 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +92.0494 1.830429 +119.0602 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +87.0792 54.149471 +154.0657 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +83.048 0.247909 +85.1014 16.393982 +102.128 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0385 1.275774 +92.0494 9.66747 +119.0602 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0541 100 +136.112 0.685095 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0541 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0542 100 +136.112 81.47816 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0541 100 +136.112 1.588063 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 22.146697 +85.1011 100 +97.1011 2.111989 +99.1166 1.974043 +113.1323 2.245651 +122.1282 1.045008 +186.0921 1.001901 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +116.0373 0.229752 +119.0602 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +92.0494 2.23726 +119.0602 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0541 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +65.0385 0.125542 +91.0541 100 +136.112 17.673433 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0542 100 +136.112 80.959136 + +# SampleName = 2-chlorobenzonitrile +# InChI = InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H +# InChIKey = NHWQMJMIYICNBP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002807999976539577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.0105 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +75.0228 1.075405 +78.0338 1.6137 +102.0337 7.837706 +130.0398 100 +138.0103 76.541805 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +65.0385 0.240018 +91.0541 100 +136.112 0.308268 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +65.0385 0.814748 +91.0541 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.0649 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +119.0602 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +180.0815 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.0649 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0385 0.212699 +95.049 0.149401 +103.0541 12.005878 +105.0446 0.102407 +128.0495 0.205445 +130.0649 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.0649 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +103.0542 2.502996 +130.0649 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0768 100 + +# SampleName = 2-chlorobenzonitrile +# InChI = InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H +# InChIKey = NHWQMJMIYICNBP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002807999976539577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +95.0007 17.727877 +138.0104 100 + +# SampleName = 2-chlorobenzonitrile +# InChI = InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H +# InChIKey = NHWQMJMIYICNBP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002807999976539577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +130.0398 0.3962 +138.0103 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0768 100 + +# SampleName = 2-chlorobenzonitrile +# InChI = InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H +# InChIKey = NHWQMJMIYICNBP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002807999976539577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.0105 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +105.0335 0.745357 +130.0399 7.75797 +138.0104 100 + +# SampleName = 2-chlorobenzonitrile +# InChI = InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H +# InChIKey = NHWQMJMIYICNBP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002807999976539577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.0105 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +75.0229 8.19077 +78.0338 1.752472 +102.0337 24.077963 +130.0398 100 +138.0103 26.556506 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +67.0541 4.91062 +69.0697 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +69.0698 0.115287 +86.0963 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0699 13.634433 +85.1014 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +85.1014 15.349414 +102.1279 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0699 14.213011 +85.1014 100 +102.128 27.426874 +106.0162 0.193122 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +69.0697 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0699 12.968502 +85.1014 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +69.0698 0.181434 +86.0963 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +64.0307 0.588318 +67.0541 1.226636 +69.0698 10.527888 +86.0963 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0384 4.345248 +92.0494 23.108392 +119.0602 100 + +# SampleName = 2-chlorobenzonitrile +# InChI = InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H +# InChIKey = NHWQMJMIYICNBP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002807999976539577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.0105 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +75.0228 62.338574 +76.0181 17.205863 +78.0338 1.279027 +102.0337 75.222255 +130.0398 100 +138.0103 4.865837 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +67.0542 0.115859 +69.0698 4.098332 +86.0963 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +69.0698 19.06407 +71.0854 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +77.0386 0.448608 +78.0464 0.22303 +79.0543 0.255197 +94.0652 0.53542 +95.0492 0.351064 +104.0496 0.100225 +105.0449 0.126933 +106.0652 53.65196 +107.0728 100 +120.0808 0.235265 +122.0964 6.252513 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 46.334494 +72.9839 2.6632 +75.0229 1.202269 +88.0308 0.341196 +89.0385 28.967873 +94.0417 0.209032 +96.9839 1.724652 +98.9995 17.924445 +101.0385 0.485392 +102.0463 10.465127 +103.0542 0.726296 +119.0491 0.774847 +122.9995 61.651415 +124.0073 24.91859 +129.0446 6.595101 +132.9605 10.851593 +137.0151 1.697885 +138.023 0.664588 +139.0054 0.373356 +155.9971 0.294605 +158.9761 100 +172.0884 0.203062 +219.081 0.188554 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +75.023 0.409141 +77.0386 16.284278 +81.0335 0.203096 +89.0386 0.207218 +91.0543 10.36025 +95.0492 9.098989 +101.0387 0.601049 +102.0465 0.263748 +103.0543 10.077752 +104.0496 0.257469 +105.0448 7.002391 +115.0543 29.823625 +116.0496 0.74757 +116.0621 14.087892 +117.0699 20.400576 +119.0492 1.047484 +125.0387 0.393972 +126.0465 17.770965 +127.0543 89.734434 +128.0621 13.327763 +129.0447 8.392603 +131.0492 0.350606 +142.0653 1.961716 +143.073 100 +144.0808 17.57866 +153.0447 0.157169 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0384 100 +75.0228 0.67466 +77.0385 2.184648 +90.0337 0.771086 +91.0415 3.018532 +92.0493 68.595988 +95.0491 0.619979 +105.0446 0.982414 +105.0573 0.319945 +117.0445 0.447902 +118.0524 2.922766 +119.0602 39.547402 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +63.0228 3.07205 +64.018 0.919016 +64.0306 1.161376 +65.0384 100 +66.0336 2.168556 +66.0462 0.191547 +67.0415 2.356829 +75.0102 0.252808 +75.0228 0.26291 +76.0181 12.816515 +77.0259 8.522824 +78.0338 2.560147 +79.0416 9.604013 +80.0368 0.24676 +80.0494 0.283288 +83.0491 0.349644 +90.0338 2.470747 +91.0416 13.649469 +92.0494 21.134417 +93.0445 0.453763 +93.0571 0.836271 +95.0366 0.435229 +96.0443 1.917178 +103.029 2.130489 +104.0368 1.106595 +108.0442 0.205919 +109.052 0.434383 +117.0446 5.289316 +118.0524 12.788507 +119.0602 4.895428 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0386 2.776772 +95.0491 1.251399 +102.0464 0.470894 +103.0542 35.648977 +105.0446 0.981405 +128.0496 0.877944 +130.0649 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +61.0886 92.083923 +103.0545 97.876849 +197.0267 88.16881 +202.0648 92.420257 +284.2697 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +65.0385 0.147313 +77.0386 1.070611 +78.0464 0.404509 +79.0543 1.053853 +92.0495 0.273135 +94.0414 0.120212 +94.0652 0.34515 +95.0492 0.539643 +104.0497 0.107813 +105.0449 0.290303 +106.0651 100 +107.0729 75.037843 +120.0808 0.234454 +122.0964 1.998568 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +63.0229 0.201372 +65.0384 83.1137 +66.0337 0.422062 +68.0132 0.139632 +76.0182 0.834529 +77.0259 0.124776 +77.0456 0.149837 +78.0338 1.45827 +79.0416 14.033197 +81.0574 0.154946 +83.0491 0.471972 +90.0338 0.995279 +91.0416 2.505119 +91.0543 0.198324 +92.0494 81.489407 +93.0446 0.521129 +93.0572 0.451702 +96.0443 1.051334 +102.0338 0.250106 +103.029 2.102998 +104.0368 0.373728 +117.0447 1.560892 +118.0525 20.644326 +119.0603 100 +121.0395 1.20807 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +65.0385 1.881805 +77.0386 21.069715 +78.0464 3.417622 +79.0542 12.571893 +81.0335 0.169524 +92.0495 1.36404 +94.0413 0.206503 +95.0491 12.900031 +104.0495 0.273797 +105.0448 9.660104 +106.0651 100 +107.0729 5.610145 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0386 11.779998 +81.0335 0.106521 +95.0491 6.355416 +102.0465 1.628061 +103.0542 68.849027 +105.0446 4.104398 +128.0496 2.359697 +129.0448 0.238305 +129.0573 0.127345 +130.065 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +75.0229 0.35583 +77.0385 57.523893 +81.0335 0.832967 +91.0542 0.101761 +94.0413 0.543679 +95.0491 31.312206 +101.0387 0.171185 +102.0464 6.758466 +103.0541 100 +104.0494 0.28373 +105.0446 21.990434 +106.0416 0.123271 +119.0491 0.209993 +128.0494 4.846932 +129.0447 2.327858 +129.0573 0.573048 +130.065 59.612005 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +65.0385 0.386624 +77.0386 5.058633 +78.0464 1.137382 +79.0542 5.229164 +92.0495 0.877283 +95.0492 2.978121 +104.0496 0.120983 +105.0448 2.041476 +106.0651 100 +107.0729 16.815565 +122.0966 0.101769 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +65.0385 29.394146 +78.0338 0.502467 +79.0416 5.528288 +83.0492 0.186252 +90.0339 0.208287 +91.0417 0.257686 +91.0543 0.15153 +92.0494 43.588481 +93.0447 0.206537 +93.0572 0.139879 +96.0443 0.335544 +103.0291 0.894868 +117.0447 0.690712 +118.0525 7.993787 +119.0603 100 +121.0395 0.879975 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +63.0228 0.96449 +64.0306 0.344911 +65.0384 100 +66.0337 1.168275 +66.0463 0.18501 +67.0415 0.860185 +76.0181 5.010162 +77.0259 2.602222 +77.0385 0.15031 +78.0338 1.953697 +79.0416 13.763212 +80.0369 0.309339 +80.0494 0.150063 +83.0491 0.760327 +90.0338 1.625816 +91.0416 7.93608 +92.0494 45.258046 +93.0446 0.359253 +93.0572 0.522336 +96.0443 1.151883 +102.0337 0.214843 +103.029 2.452013 +104.0368 1.526394 +108.0443 0.348152 +109.0521 0.77435 +117.0446 2.948325 +118.0524 18.943577 +119.0602 22.956264 +121.0395 0.88515 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +63.0228 0.159927 +65.0384 65.431659 +75.0229 0.21024 +77.0385 2.025812 +83.0491 0.130105 +90.0338 0.435799 +91.0416 0.898876 +92.0494 98.354294 +95.049 0.695388 +102.0338 0.459275 +105.0446 0.657836 +117.0448 0.127069 +118.0525 2.428775 +119.0602 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +67.0541 0.37086 +69.0697 10.240974 +86.0963 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +65.0385 13.434011 +77.0386 0.288621 +92.0494 44.175188 +118.0526 0.382491 +119.0603 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +152.0628 100 +153.0706 19.037736 +155.061 10.366676 +170.0609 0.118371 +180.0816 47.586192 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +63.0228 2.287452 +70.0399 36.402165 +72.9839 20.998699 +74.9996 0.448647 +75.0229 7.385862 +76.0307 0.460691 +82.945 0.897429 +87.0229 0.473378 +88.0307 2.800467 +89.0385 100 +96.9839 11.86024 +98.9995 33.880152 +101.0385 0.730206 +102.0464 11.904695 +103.0542 1.62536 +106.945 0.661315 +108.9606 0.467142 +119.0491 0.598393 +122.9995 67.123718 +124.0073 24.001262 +129.0446 5.445274 +130.9652 0.492487 +130.9681 0.483896 +132.9605 18.511587 +139.0056 0.975072 +144.9803 0.360299 +158.0377 0.417146 +158.9761 24.80954 +179.0936 0.434516 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +67.0541 0.237985 +69.0698 5.649492 +86.0963 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +63.0228 0.121658 +65.0385 7.825561 +91.0541 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +63.0228 4.986343 +65.0384 67.219754 +89.0386 0.53034 +90.0463 0.182514 +91.0541 100 +101.0706 0.103725 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +63.0228 1.219379 +65.0384 27.908805 +89.0386 0.163067 +91.0541 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.0385 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +103.0542 0.453899 +127.0542 0.394343 +153.0573 0.724513 +154.0651 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +129.0212 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0767 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +66.0337 1.6365 +84.0444 0.1466 +93.0447 12.801149 +94.0525 0.402145 +129.0213 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0541 22.292157 +92.0494 33.781492 +114.0091 2.038376 +119.0602 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0541 98.088937 +92.0494 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0541 100 +92.0493 73.765236 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +103.029 44.649069 +139.0056 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0541 0.261667 +92.0493 0.216978 +119.0602 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +64.0505 0.100878 +65.0384 0.142901 +91.0542 1.002008 +92.0494 1.877994 +119.0602 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 25.65924 +85.1011 100 +93.021 1.121608 +97.1011 1.882104 +99.1167 2.095969 +113.1324 2.732066 +158.0842 1.01064 +240.0686 1.180436 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +69.0698 2.225383 +71.0854 100 +83.0855 1.437611 +85.1011 36.851277 +97.101 0.755915 +193.1343 0.404296 +270.3154 4.023762 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0384 2.313506 +68.0494 0.118734 +91.0541 1.854599 +92.0494 12.998257 +118.0525 0.228451 +119.0602 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0384 12.227736 +79.0542 0.250036 +91.0541 3.270464 +92.0493 42.04556 +102.0337 0.347555 +118.0524 0.61138 +119.0602 100 +125.0581 0.189439 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0384 43.766582 +91.0541 8.059954 +92.0493 100 +102.0337 2.052056 +118.0524 0.921 +119.0602 99.741372 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 61.913216 +85.1011 100 +99.1167 0.919102 +158.1901 7.449948 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0152 20.479739 +151.0308 5.334261 +163.0308 0.55262 +164.026 2.896051 +165.0339 1.015223 +166.0417 4.547262 +167.0855 0.863694 +168.0932 1.206904 +175.0308 0.888262 +177.0286 1.220909 +178.0417 7.574613 +185.1198 0.872276 +191.062 0.730532 +192.0574 2.559325 +193.0778 6.734425 +194.0479 4.476602 +203.0621 15.377216 +208.99 0.604702 +220.0886 100 +233.0912 9.98894 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +103.029 73.749595 +139.0057 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +69.0697 4.446214 +71.0854 100 +85.1011 6.184539 +118.1336 2.092335 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +75.0106 6.087593 +120.0188 6.387014 +139.0057 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0152 0.888476 +151.0309 0.293272 +164.0261 0.114422 +166.0418 0.157359 +178.0417 0.324324 +192.0574 0.103027 +193.0779 0.196486 +194.048 0.149276 +203.0622 0.668793 +220.0887 4.770688 +233.0914 0.569666 +289.1214 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +126.0105 1.035262 +127.0183 0.833094 +161.9871 100 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +91.0542 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +90.0339 0.692277 +98.9997 0.411844 +126.0105 12.553739 +127.0183 7.419577 +134.0353 0.20783 +161.9871 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +103.0543 0.492878 +116.0621 0.156331 +117.0699 4.534808 +127.0542 0.241768 +128.0621 0.409177 +143.073 5.714987 +144.0805 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 32.568773 +89.0385 0.704522 +98.9995 0.954144 +102.0463 2.626532 +119.0491 0.13583 +122.9995 8.095531 +124.0073 2.686947 +129.0446 1.34378 +132.9605 0.774486 +137.0151 4.330167 +138.023 0.640768 +158.9761 100 +172.9918 1.304675 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +117.0699 0.745607 +143.073 0.832058 +144.0804 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +91.0179 0.514134 +103.0541 0.869288 +115.0542 1.888709 +116.0619 1.194079 +117.0698 100 +127.0541 3.816104 +128.0619 2.991144 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +91.0542 100 +108.0807 4.273096 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +91.0542 100 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +91.0541 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 3.205954 +72.9839 1.956336 +80.0494 0.321183 +81.0335 0.904558 +90.0338 32.621889 +91.0416 3.981774 +98.9996 36.933002 +104.0248 0.168586 +108.0444 3.342508 +126.0105 100 +127.0182 52.266827 +130.9453 0.157437 +134.9517 0.142147 +136.0504 0.128721 +160.9793 0.482725 +161.9871 67.006271 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 9.511779 +72.9839 7.84888 +80.0495 0.426555 +81.0101 0.1532 +81.0335 2.054421 +90.0338 63.345148 +91.0416 10.475657 +92.0496 0.23631 +98.9996 95.119067 +100.0074 0.512697 +108.0444 7.206643 +125.0027 0.324752 +126.0105 100 +127.0183 65.829052 +160.9794 0.759411 +161.9871 27.388428 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +116.0248 1.026813 +126.0105 41.738917 +127.0183 100 +130.9776 0.79151 +134.0354 1.394885 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0152 19.781636 +131.0231 0.531165 +149.0728 0.578578 +151.0308 6.04848 +161.1065 0.530945 +163.0309 0.710929 +164.0261 1.648925 +165.0338 0.730088 +166.0417 3.784817 +167.0853 0.725243 +168.0931 1.855335 +176.0952 0.508637 +177.0287 1.161759 +178.0417 7.986507 +185.1199 0.694523 +191.062 1.112761 +192.0573 2.38377 +193.0777 6.486912 +194.0478 4.817242 +203.0621 14.341596 +220.0886 100 +233.0912 11.799204 +234.0096 0.627929 +244.9893 0.636165 +253.1449 0.688159 +263.0805 0.524911 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +71.9997 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +69.0324 0.466767 +125.0152 20.711743 +151.0308 5.491608 +163.0307 0.796167 +164.026 3.076903 +165.0339 0.684404 +165.0461 0.587413 +166.0417 5.882354 +167.0856 0.720841 +168.0932 1.239609 +175.0309 1.102435 +177.0286 0.850157 +178.0418 6.663692 +185.1199 0.938729 +192.0574 2.440386 +193.0778 6.325506 +194.0479 5.523507 +203.0621 12.839434 +220.0887 100 +233.0912 10.459158 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0152 20.661821 +151.0308 5.453749 +163.0308 1.092198 +164.0262 2.552374 +166.0417 3.9684 +168.0933 2.092781 +175.0308 1.086201 +177.0288 1.044497 +178.0417 7.408871 +179.1168 0.592991 +179.1185 0.583542 +183.01 0.560204 +185.12 0.84363 +191.0622 0.897644 +192.0573 1.876922 +193.0778 6.227504 +194.0479 4.538725 +203.0622 14.006701 +220.0887 100 +233.0912 7.521614 +244.0505 0.552353 +257.152 0.552057 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +70.0399 63.995462 +125.0152 8.574643 +151.0308 2.270367 +164.0261 0.507126 +165.0339 0.119402 +166.0417 0.394574 +178.0418 0.461041 +192.0574 0.15384 +193.0778 2.353266 +194.0479 0.254621 +203.0622 1.090499 +220.0888 8.413699 +233.0914 0.115745 +289.1214 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +70.0399 100 +81.0698 0.583003 +82.04 0.236998 +82.0651 0.328306 +83.0478 0.6436 +94.0651 0.103401 +95.0729 0.406608 +108.0807 0.451846 +125.0152 50.282787 +130.0651 0.169414 +139.0308 0.449487 +149.0152 0.220541 +150.0104 0.622406 +151.0308 15.686033 +157.1011 0.148082 +163.0308 0.270825 +164.026 5.223794 +165.0339 1.145991 +165.0463 0.180485 +166.0417 2.145549 +167.0854 0.280396 +168.0933 0.920794 +175.0308 0.332756 +177.0464 0.226532 +178.0417 3.240216 +184.1119 0.135027 +185.1199 0.425725 +191.0495 0.223542 +191.0622 0.151699 +192.0574 0.877814 +193.0778 3.846701 +203.0621 2.772519 +220.0887 8.120191 +289.1214 6.521398 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0446 1.965742 +129.0212 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +64.0307 0.101206 +70.0399 97.533276 +80.0494 0.143708 +81.0699 0.747268 +82.04 0.812196 +82.0651 0.519734 +83.0478 1.049388 +89.0568 0.170128 +94.0651 0.140103 +95.0729 0.751008 +108.0807 0.263255 +115.0542 0.5961 +116.062 0.440647 +125.0152 100 +128.0495 0.242045 +130.0651 1.098143 +131.0731 0.305864 +137.0152 0.301002 +139.0308 0.786227 +142.0296 0.105138 +142.0777 0.148963 +143.0604 0.128223 +143.073 0.392514 +143.0856 0.10265 +149.0152 0.676959 +150.0104 1.833912 +151.0308 24.401119 +153.0698 0.481267 +156.0806 0.136461 +157.0883 0.123955 +157.1011 0.169657 +158.1089 0.162745 +163.0183 0.189046 +163.0308 0.440193 +164.0261 11.198517 +165.0339 1.283392 +165.0465 0.412357 +166.0417 2.073179 +167.0854 0.360205 +168.0933 1.111545 +170.0965 0.22911 +175.0308 0.871014 +178.0417 4.198267 +184.112 0.234863 +185.1198 0.41983 +191.0496 0.310713 +192.0574 0.798225 +193.0778 0.8083 +203.0622 1.030326 +220.0888 0.860002 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +92.0494 1.452086 +119.0602 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0447 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +154.0651 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +79.0289 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +92.0494 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +129.0212 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0447 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0542 4.002134 +92.0494 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0447 0.614757 +129.0212 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0447 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +152.0488 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +98.0602 0.129149 +103.0542 3.456267 +127.0542 4.81181 +153.0574 4.499659 +154.0651 100 +156.0572 0.47512 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +103.029 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +77.0386 0.523843 +103.0542 11.680395 +105.0447 0.771834 +126.0463 1.584643 +127.0542 47.342175 +128.062 0.39844 +129.0447 0.575681 +152.0494 0.530597 +153.0573 22.497324 +154.0651 100 +156.0572 1.880645 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 69.135578 +85.1011 42.802177 +158.19 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +92.0495 0.809429 +119.0603 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0447 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +154.065 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +66.0337 0.241651 +93.0447 3.405265 +129.0212 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 12.540002 +77.0387 0.12961 +91.0543 0.240551 +92.0494 52.327304 +102.0339 0.166542 +118.0526 0.573665 +119.0603 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 49.97451 +94.0412 0.40092 +104.0494 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +87.1043 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +68.0368 0.309962 +83.0603 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +102.128 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +78.0338 0.567182 +80.0494 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +76.0182 22.72419 +103.029 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +76.0181 22.918358 +103.029 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +76.0181 100 +103.029 54.794398 +121.9789 26.598133 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +66.0337 23.700614 +67.029 1.485029 +67.0415 1.876448 +69.0447 0.27168 +84.0443 4.053439 +92.0367 0.140911 +93.0447 76.882238 +94.0525 10.366678 +97.0396 0.559567 +101.0026 0.187493 +110.0475 1.618149 +111.9946 0.807686 +129.0213 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +65.0258 0.94264 +66.0337 100 +67.0289 39.970399 +67.0415 55.786815 +68.0367 0.904961 +76.0181 13.475007 +78.0338 0.934502 +84.0443 12.260173 +84.9838 2.550362 +87.9947 0.809467 +92.0368 0.86469 +93.0446 89.717588 +94.0524 37.848192 +97.0395 1.472137 +110.0473 4.664309 +129.0212 8.313092 +137.023 0.631622 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +66.0337 60.046748 +67.0289 11.927026 +67.0415 16.939239 +76.0181 1.851997 +79.9771 0.337184 +84.0443 10.328767 +92.0367 0.44766 +93.0446 100 +94.0524 28.148561 +97.0395 1.006669 +110.0473 4.379757 +111.9946 1.275346 +129.0212 33.858423 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +66.0337 6.786098 +67.029 0.147663 +67.0415 0.130549 +84.0444 0.741229 +93.0447 33.820041 +94.0525 2.632562 +97.0396 0.146645 +110.0476 0.325449 +111.9947 0.203995 +129.0213 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 22.019566 +64.0181 3.408005 +64.0307 1.17603 +65.0385 5.109374 +72.9839 83.122289 +74.0151 1.728999 +75.9948 0.303514 +81.0335 1.147337 +90.0338 29.349226 +91.0416 27.026691 +92.0494 7.321251 +98.9996 100 +100.0074 4.526465 +108.0444 1.469748 +108.9839 2.002388 +125.0027 5.210838 +126.0105 3.286119 +127.0183 22.723253 +133.969 0.364596 +160.9792 0.70498 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 11.690194 +64.0181 0.30774 +65.0385 0.30724 +72.9839 15.360308 +80.0495 0.576172 +81.0335 1.535437 +89.0153 0.150402 +90.0338 50.551725 +91.0416 12.909413 +92.0495 1.069164 +98.9996 100 +100.0074 1.166845 +108.0444 5.819508 +108.984 0.217798 +125.0026 0.753207 +126.0105 40.982662 +127.0183 45.656175 +135.9352 0.126922 +160.9793 0.518733 +161.9871 5.035517 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +60.9841 0.140341 +61.9791 0.186841 +63.0228 13.901757 +64.0181 0.623861 +65.0385 1.016786 +72.9839 29.392359 +74.9996 0.326784 +80.0495 0.185136 +81.0335 0.99509 +86.9632 0.176214 +90.0338 38.508218 +91.0416 14.847684 +92.0494 3.174305 +98.9996 100 +100.0074 2.960536 +108.0443 4.205408 +108.984 0.365881 +125.0027 1.242467 +126.0105 16.360766 +127.0183 36.360672 +160.9795 0.616831 +161.9871 0.803111 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +62.015 0.82602 +63.0228 22.626032 +65.0384 4.10611 +66.0463 0.899149 +69.0324 0.346787 +70.0399 43.493193 +72.9839 28.698107 +74.015 0.590975 +74.9995 2.478791 +75.0228 20.28411 +76.0307 0.81001 +77.0385 3.202213 +82.0399 2.174227 +87.0229 0.691918 +88.0181 1.060955 +88.0308 1.109446 +89.0385 100 +90.0463 35.688461 +91.0541 0.441868 +95.049 1.944013 +96.9839 2.731962 +98.9995 60.808724 +101.0386 0.69881 +102.0463 11.294306 +103.0541 1.309187 +105.0446 1.458539 +112.0074 0.402305 +113.0384 0.502949 +114.0338 0.938413 +114.0463 0.957435 +115.0541 45.435144 +116.0619 4.200296 +118.0413 0.526231 +119.0491 1.085675 +122.0362 0.44488 +122.9995 3.082547 +125.0151 24.659292 +126.0464 0.610784 +127.0058 0.439589 +127.0414 0.565848 +127.0543 0.51497 +128.0494 0.743692 +128.0619 4.710029 +129.0446 6.256512 +130.065 0.937491 +132.0569 1.024703 +134.0217 0.429169 +134.1156 0.38407 +139.0542 0.586851 +141.0698 0.556866 +149.0153 0.603566 +152.0619 1.029478 +154.065 0.445613 +155.0601 0.664484 +165.0697 0.583215 +285.0667 0.464037 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +63.0228 10.13975 +65.0384 3.037134 +66.0463 1.736475 +70.0399 82.234252 +72.9839 12.16806 +74.9996 3.611093 +75.0229 8.009098 +77.0386 2.236674 +82.0399 3.927634 +88.0182 0.591979 +88.0307 0.451441 +89.0385 100 +90.0463 42.695845 +91.0542 0.724861 +95.0491 1.453916 +96.9839 1.155355 +98.9995 70.892941 +101.0385 1.370602 +102.0463 12.385206 +103.0542 1.232775 +105.0446 1.065692 +107.0601 0.335925 +112.0075 0.561695 +114.0337 1.704451 +114.0464 0.546623 +115.0542 39.159204 +116.062 16.27779 +119.049 1.26733 +121.0275 0.307402 +122.9995 6.104592 +123.9946 0.409982 +125.0152 94.472018 +127.0049 0.312565 +127.0417 0.285941 +127.054 0.458977 +128.0494 2.109428 +128.0619 4.128897 +129.0446 11.648299 +129.0698 1.202788 +130.04 0.786714 +130.065 3.695416 +136.0073 0.791184 +137.0152 0.719006 +141.0698 1.209236 +143.0727 0.311299 +145.0646 0.380292 +149.0151 2.001904 +150.0104 1.377268 +152.0618 1.752655 +153.0698 0.364804 +154.0651 0.393565 +155.0602 1.244346 +209.1506 0.299372 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +74.0151 1.082717 +75.0229 55.841112 +76.0307 2.74229 +77.0385 93.26227 +78.0463 1.189208 +81.0335 1.451447 +86.0151 1.086995 +87.0229 2.146356 +91.0542 0.852391 +95.0491 53.019618 +98.015 1.354322 +99.0229 6.00663 +100.0308 2.447908 +101.0386 7.236192 +102.0464 1.405197 +105.0447 45.876852 +119.0491 4.640746 +125.0385 4.629183 +126.0464 100 +127.0416 4.251088 +127.0542 24.60326 +129.0447 41.210784 +153.0572 4.630455 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +77.0386 6.14859 +95.0492 3.708637 +103.0542 11.922461 +105.0447 3.410137 +125.0386 0.678827 +126.0464 13.213225 +127.0542 100 +129.0447 4.599354 +152.0496 1.719681 +153.0573 31.329676 +154.0651 36.511743 +156.0199 0.392667 +156.0573 1.834747 +157.0524 0.380505 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 32.753328 +75.0229 0.224428 +77.0387 0.263161 +91.0543 0.469899 +92.0495 86.28642 +102.0339 1.109553 +105.0448 0.128634 +118.0527 1.509286 +119.0604 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0384 0.794304 +66.0463 0.795381 +67.0541 0.950702 +77.0385 100 +81.0334 1.309701 +93.0572 6.175239 +94.065 22.115328 +96.0443 0.130452 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 60.198982 +66.0337 0.159207 +75.0229 1.29177 +76.0182 0.207825 +77.0386 0.570278 +78.0339 0.154991 +83.0492 0.236721 +90.0339 0.232468 +91.0417 0.155922 +91.0543 0.469565 +92.0494 100 +95.0492 0.25616 +102.0338 3.058742 +105.0448 0.215681 +118.0526 2.853142 +119.0603 73.148861 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +75.0229 0.558328 +77.0386 20.803517 +95.0491 13.456548 +103.0542 6.867634 +105.0447 10.584559 +119.0492 1.563861 +125.0385 2.318729 +126.0464 30.863289 +127.0542 100 +129.0447 12.006631 +143.0493 0.435555 +152.0495 1.936097 +153.0573 26.733692 +154.0651 6.492525 +156.0572 0.610415 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +75.0229 17.483794 +77.0386 84.009299 +81.0335 0.863382 +91.0542 2.297964 +95.0491 50.614827 +99.023 2.69836 +101.0386 5.880384 +102.0464 1.222978 +103.0542 3.433129 +105.0447 48.212916 +115.0543 0.739313 +119.0491 6.585759 +125.0386 4.915929 +126.0464 100 +127.0542 85.37248 +128.0621 0.925046 +129.0447 52.025114 +130.0398 0.711773 +143.049 0.707415 +151.0416 1.112169 +152.0496 1.801874 +153.0572 26.140799 +154.0651 1.192193 +156.0572 0.92792 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0384 70.950758 +75.0229 1.191442 +77.0384 0.607084 +91.0541 8.230724 +92.0494 100 +102.0337 5.083658 +105.0446 0.814275 +118.0524 1.646353 +119.0602 46.342484 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0384 100 +75.0229 4.114013 +76.0181 1.133694 +91.0542 8.139738 +92.0494 80.441884 +96.0555 0.848035 +100.0378 0.797849 +102.0337 7.424949 +118.0524 3.508307 +119.0602 23.365442 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +61.9921 0.314383 +62.015 1.537632 +63.0228 10.176343 +70.0399 14.830958 +72.9839 33.349427 +75.0228 10.300663 +76.0307 0.993248 +82.9449 2.170638 +87.0229 1.625144 +88.0307 4.600346 +89.0385 100 +96.9839 14.316553 +98.9995 18.455417 +102.0463 7.301404 +103.0541 0.751606 +106.945 1.339662 +122.9995 23.527237 +124.0073 5.196308 +129.0445 1.413783 +131.0475 0.329255 +132.9605 7.786034 +136.0071 0.411114 +139.1236 0.402164 +158.9762 2.031211 +175.003 0.338574 +237.0441 0.395301 +261.0542 0.365524 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 100 +152.0251 74.435174 +254.0719 70.604126 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0384 100 +75.0228 9.356804 +76.0181 2.121114 +91.0542 5.06935 +92.0494 25.898259 +102.0337 5.504177 +118.0524 1.219559 +119.0601 2.050509 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +74.0149 21.162608 +75.0228 100 +76.0181 52.595668 +91.0416 17.80496 +92.0494 49.709348 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +65.071 0.122893 +70.0399 33.857213 +72.9839 0.215064 +89.0385 5.935383 +96.9839 0.28212 +98.9996 5.459777 +101.0386 0.226618 +102.0464 5.431862 +119.049 0.222043 +122.9995 25.316913 +124.0074 10.778211 +129.0446 3.593986 +132.9605 4.130311 +137.0152 2.608477 +138.0229 0.482443 +140.1304 0.133088 +156.0349 0.124684 +158.9761 100 +172.9917 0.249226 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 100 +81.0335 1.096343 +104.0494 26.411438 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +76.0181 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0698 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +77.0387 0.109827 +79.0542 1.338955 +103.0543 1.002171 +105.0698 100 +122.0964 0.70285 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0698 100 +122.0964 28.674523 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0542 6.41937 +118.065 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0542 24.950577 +117.0574 3.072711 +118.065 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0543 0.154623 +117.0574 0.710223 +118.065 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +65.0385 0.171449 +90.0466 0.168284 +91.0543 63.688678 +117.0575 8.166132 +118.0651 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0542 7.025188 +117.0574 1.116146 +118.065 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0542 1.112755 +117.0574 0.526421 +118.065 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +79.0543 0.273692 +103.0544 0.223197 +105.0698 100 +122.0964 20.052859 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.065 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +79.0542 0.457996 +103.0544 0.284512 +105.0698 100 +122.0964 4.43451 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +77.0386 5.009072 +79.0542 15.868813 +95.0491 2.554448 +103.0543 12.492058 +105.0697 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.065 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.065 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.065 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +103.0543 1.002427 +130.065 100 + +# SampleName = 2-chlorobenzonitrile +# InChI = InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H +# InChIKey = NHWQMJMIYICNBP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002807999976539577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.0105 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +78.0338 0.813818 +102.0338 0.982389 +105.0334 0.43556 +130.0398 44.5575 +138.0103 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +83.0494 0.899165 +105.0698 4.434409 +115.0541 6.942881 +117.0572 100 +142.0294 0.785288 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +105.0698 0.205862 +115.0541 0.29197 +117.0572 6.014168 +132.0806 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +105.0698 0.105349 +117.0572 1.831475 +132.0806 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +77.0385 0.11262 +79.0542 0.286078 +90.0463 0.193871 +91.0541 2.515545 +103.0541 0.472503 +104.0494 0.131271 +105.0698 14.407419 +115.0542 1.785842 +117.0572 100 +130.065 0.966202 +131.0728 3.99864 +132.0806 76.622534 +134.0598 0.117176 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +77.0386 1.038441 +79.0542 5.618058 +95.0492 0.501139 +103.0543 4.39601 +105.0698 100 +122.0965 0.120428 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0697 100 +122.0964 2.947179 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0697 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0697 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0759 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +149.0025 3.324701 +154.0651 2.720303 +181.0759 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0759 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +141.0325 29.156551 +149.0025 100 +154.0651 45.499747 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +127.0543 1.809575 +128.0496 0.368841 +145.0649 1.193986 +146.0602 0.177336 +153.0575 0.20961 +154.0652 13.055688 +155.0605 2.431652 +170.0602 0.248347 +179.0607 2.655122 +180.0685 0.390445 +181.076 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0759 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0759 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +149.0024 100 +154.0652 55.070622 +157.0755 31.854616 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +73.0395 0.701139 +116.0248 1.994055 +126.0105 44.002797 +127.0183 100 +130.0053 1.022747 +131.0138 0.681159 +134.0353 1.972161 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +96.0678 0.952924 +105.0697 3.968717 +115.0541 4.670537 +117.0572 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 3.754223 +91.0543 0.114566 +92.0494 24.926939 +119.0603 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +117.0572 0.176572 +132.0805 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 9.271311 +101.0261 0.206148 +104.0494 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +91.0542 0.127846 +105.0698 1.274825 +115.0542 0.159567 +117.0572 12.559866 +131.073 0.197171 +132.0806 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 0.501773 +72.984 0.165198 +81.0335 0.138106 +90.0338 7.981157 +91.0416 0.604128 +98.9996 7.482029 +108.0444 0.565289 +126.0105 53.273129 +127.0182 27.562965 +134.0353 0.236355 +160.9795 0.116518 +161.9871 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.0384 100 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +91.0542 100 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +91.0542 100 +108.0808 1.122125 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +91.0542 100 +108.0808 0.464186 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +65.0385 0.219469 +91.0542 100 +108.0807 0.239376 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +65.0385 1.148133 +91.0542 100 +108.0808 0.190114 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +94.0651 0.110893 +95.0491 0.599516 +105.0575 0.108116 +106.0651 2.189256 +107.0729 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +92.0494 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +77.0386 0.205932 +94.0652 0.729254 +95.0492 0.305701 +106.0652 19.428618 +107.0729 100 +120.0808 0.180843 +122.0964 15.682115 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +92.0494 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +92.0495 0.108952 +119.0603 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0384 0.67809 +92.0494 6.866324 +119.0602 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +94.0652 0.297157 +95.0492 0.474452 +105.0576 0.125594 +106.0653 2.332972 +107.073 82.543815 +120.0809 0.193441 +122.0964 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0768 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +81.0084 17.416481 +91.0542 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 23.544953 +104.0494 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +91.0542 0.792657 +105.0698 5.761061 +115.0542 0.878759 +117.0572 46.497266 +130.0652 0.337246 +131.0729 1.385758 +132.0806 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +87.01 1.377115 +105.0699 2.295632 +115.054 4.292131 +117.0571 100 +131.0492 1.597507 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0386 6.786588 +95.0491 3.585188 +105.0447 2.901574 +155.0856 0.145612 +166.0651 0.438153 +183.0915 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +63.0228 2.027008 +65.0385 38.151832 +66.0463 0.930647 +75.0229 0.137916 +78.0339 0.425399 +79.0417 0.380909 +89.0386 14.194229 +90.0464 15.476703 +91.0542 100 +94.0413 0.13233 +96.0444 0.489545 +116.0495 0.895501 +117.0573 36.668877 +118.0651 4.235647 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +63.0229 0.402075 +65.0385 13.911843 +66.0464 0.20403 +78.0339 0.188722 +79.0417 0.121624 +89.0387 2.461762 +90.0465 4.420469 +91.0542 100 +96.0444 0.380818 +116.0496 0.368175 +117.0574 30.279881 +118.0652 12.246781 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 0.855308 +75.0229 11.925348 +77.0386 76.749221 +78.0464 0.702774 +81.0335 0.567731 +87.0229 0.727962 +89.0386 2.582644 +90.0464 0.554758 +91.0542 26.10436 +94.0413 0.642977 +95.0491 40.797117 +99.0229 0.711822 +101.0386 5.226149 +102.0464 3.135933 +103.0542 6.445954 +104.0495 0.644139 +105.0447 33.354776 +115.0542 100 +116.062 42.449353 +117.0572 4.043313 +117.0698 6.896335 +119.0491 5.85643 +125.0386 1.625309 +126.0464 72.868057 +127.0542 93.54512 +128.062 22.485673 +129.0446 38.332794 +131.0489 0.296473 +140.0495 0.569996 +142.0651 10.307267 +143.0729 82.365481 +144.0808 1.605515 +153.0447 0.618684 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +63.0228 0.54483 +65.0385 2.612133 +67.0541 0.159876 +74.0151 0.907164 +75.0229 25.914187 +76.0308 1.267292 +77.0386 59.812407 +78.0464 1.721372 +81.0336 0.438844 +86.0151 0.290342 +87.0229 2.107788 +89.0386 6.587483 +90.0464 1.220887 +91.0542 16.410735 +94.0413 0.586264 +95.0491 27.929193 +98.0151 0.696412 +99.023 1.843339 +100.0308 0.675306 +101.0386 5.458927 +102.0464 6.195915 +103.0543 1.496375 +104.0495 0.879554 +105.0447 24.574717 +115.0542 100 +116.0494 2.613521 +116.062 16.964109 +117.0572 2.215457 +117.0698 0.550233 +119.0491 3.3254 +122.0343 0.149147 +125.0386 1.368063 +126.0464 53.604881 +127.0542 22.05041 +128.0494 0.55513 +128.062 8.567889 +129.0447 24.313564 +140.0494 0.691062 +141.0572 0.639021 +142.0651 4.795939 +143.0729 16.65067 +153.0446 0.365323 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +77.0386 39.168524 +79.0542 59.059989 +81.0335 0.379625 +94.0413 0.252473 +95.0491 21.946213 +103.0543 51.967407 +104.062 0.393729 +105.0447 17.568935 +105.0698 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +77.0386 4.264486 +91.0543 5.152556 +95.0492 1.867878 +102.0464 0.160409 +103.0543 11.099504 +104.0495 0.179299 +105.0448 1.561241 +115.0543 19.176414 +116.0496 0.65983 +116.0621 5.960587 +117.0699 31.748621 +118.0651 0.193156 +119.0492 0.218731 +126.0465 5.669033 +127.0543 61.602697 +128.0621 11.885235 +129.0447 1.865432 +129.0573 0.16281 +131.0492 0.464433 +142.0653 0.593886 +143.073 100 +144.0807 52.866272 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +65.0384 0.109588 +66.0463 0.252025 +77.0385 0.894509 +79.0542 2.40469 +89.0385 0.54614 +90.0463 6.204263 +91.0542 2.441632 +93.0573 0.151712 +95.0491 0.54415 +103.0542 2.221208 +105.0698 12.186877 +115.0542 1.309431 +116.0495 0.210665 +117.0572 100 +130.065 3.60549 +131.0728 3.307406 +132.0806 13.091718 +144.0556 0.103629 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +65.0385 0.534226 +77.0385 100 +78.0464 1.68063 +79.0542 34.022247 +81.0335 0.775851 +94.0413 0.626411 +95.0491 54.51526 +102.0464 1.323637 +103.0542 28.415769 +104.0619 0.403912 +105.0447 49.979131 +105.0698 7.555588 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +78.0338 1.443837 +80.0494 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0386 11.883289 +95.0492 6.005086 +102.0465 1.461719 +103.0543 40.45065 +104.0495 0.110053 +105.0448 4.108093 +128.0497 3.706106 +129.0449 0.200918 +129.0575 0.138995 +130.0651 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +63.0228 0.616431 +64.018 0.22045 +65.0384 100 +66.0337 1.230017 +74.0151 0.94914 +75.0229 12.479456 +76.0181 5.488767 +77.0386 0.641984 +78.0338 0.367308 +83.0491 0.284778 +89.0385 1.037437 +90.0338 0.79714 +90.0464 0.292898 +91.0416 4.634424 +92.0494 28.56849 +95.0492 0.27851 +96.0441 0.229181 +102.0338 3.952012 +105.0447 0.413263 +117.0448 0.179234 +118.0525 3.181214 +119.0603 7.379154 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +63.0228 0.181697 +65.0385 10.41036 +91.0542 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 100 +104.0494 7.047859 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0384 1.289497 +66.0463 0.814543 +67.0541 0.872783 +75.0229 0.477144 +77.0385 100 +81.0334 1.245358 +92.0494 0.628348 +93.0572 7.194889 +94.065 9.569941 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0384 100 +66.0337 0.57136 +75.0229 6.366064 +76.0181 1.69388 +77.0385 0.832619 +78.0338 0.311891 +83.0492 0.365168 +89.0385 0.260222 +90.0339 0.726721 +90.0464 0.162816 +91.0416 2.30672 +91.0543 0.371932 +92.0494 70.170236 +95.049 0.390918 +96.0444 0.235898 +101.0264 0.108069 +102.0338 5.928085 +105.0447 0.315297 +118.0525 4.354641 +119.0603 26.668905 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0386 2.798805 +95.0492 1.431149 +102.0465 0.459602 +103.0543 19.189524 +105.0448 1.102914 +128.0497 1.751115 +130.065 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +65.0386 3.291323 +89.0388 0.283405 +90.0466 0.634178 +91.0542 100 +96.0444 0.204586 +116.0496 0.151222 +117.0574 23.086643 +118.0652 40.457576 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +63.0228 0.342314 +67.0542 0.145373 +75.023 2.991467 +76.0308 0.147107 +77.0386 100 +78.0337 0.186371 +81.0335 1.54302 +88.0308 0.106449 +91.0416 0.124782 +91.0543 0.110906 +94.0414 0.990354 +95.0491 51.074119 +96.0444 0.208482 +101.0386 0.348184 +102.0464 11.320024 +103.0542 44.695306 +104.0494 0.204691 +105.0447 44.258648 +106.0417 0.175036 +119.0491 0.303479 +127.0417 0.178855 +128.0495 5.19369 +129.0447 3.441027 +129.0573 0.438766 +130.0651 28.506869 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +63.0228 0.115371 +75.023 0.342363 +77.0386 76.603232 +81.0335 1.212413 +91.0543 0.162151 +94.0414 0.753913 +95.0492 41.178815 +96.0444 0.201984 +101.0387 0.241824 +102.0465 8.576228 +103.0543 89.61547 +104.0495 0.365513 +105.0447 32.202518 +106.0417 0.218539 +119.0492 0.205188 +128.0496 10.059041 +129.0448 2.79152 +129.0574 0.520848 +130.0651 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +61.9791 0.478273 +63.0228 24.807725 +64.0181 5.095344 +64.0306 2.565648 +65.0259 1.106571 +65.0384 7.367025 +72.9839 100 +74.015 7.730023 +75.0229 1.265483 +89.026 0.795229 +90.0337 16.175151 +91.0416 17.776567 +92.0494 3.913594 +98.9995 44.401824 +100.0074 2.629734 +108.9839 2.22537 +118.0033 0.451209 +125.0025 3.59303 +127.0182 5.903136 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +77.0385 0.316804 +79.0542 1.490285 +89.0386 0.121118 +90.0463 1.401872 +91.0542 2.459821 +95.0491 0.18138 +103.0542 1.186072 +105.0698 14.006137 +115.0542 1.497356 +117.0572 100 +130.065 1.871431 +131.0728 3.434152 +132.0806 31.208853 +134.0599 0.11298 +144.0555 0.100752 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +65.0384 0.65536 +66.0463 2.182667 +77.0385 3.380195 +79.0542 4.465692 +89.0385 11.780844 +90.0463 35.637292 +91.0541 2.567108 +93.0572 0.254441 +94.0412 0.561371 +95.049 2.133804 +103.0541 4.567634 +105.0446 1.771014 +105.0698 7.997594 +115.0541 1.354225 +116.0494 1.200805 +117.0572 100 +130.065 8.602471 +131.0728 2.684441 +132.0806 2.342953 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +63.0228 1.10312 +64.0306 0.292776 +65.0385 2.182688 +66.0463 6.62683 +77.0385 11.132253 +79.0542 6.532574 +81.0334 0.410585 +89.0385 84.095998 +90.0463 98.920206 +91.0541 2.772317 +93.0572 0.364883 +94.0413 1.196561 +95.0491 7.587049 +103.0542 10.250799 +105.0447 6.531714 +105.0698 4.335166 +115.0541 1.523488 +116.0494 4.150142 +117.0572 100 +120.0685 0.317099 +122.0474 0.288428 +130.065 21.551634 +131.0729 1.866087 +132.0807 0.730039 + +# SampleName = 2-chlorobenzonitrile +# InChI = InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H +# InChIKey = NHWQMJMIYICNBP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002807999976539577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.0105 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +71.0117 0.574611 +75.0229 24.088716 +76.0181 4.134773 +78.0338 0.89988 +102.0337 49.597551 +130.0398 100 +138.0103 11.173588 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0387 0.254234 +95.0492 0.125425 +103.0543 0.535006 +117.0699 0.114957 +126.0465 0.554694 +127.0543 10.34769 +128.0496 3.297959 +129.0448 0.281745 +145.0649 4.989223 +146.0601 0.855736 +152.0496 0.709972 +153.0574 1.71343 +154.0652 37.86072 +155.0604 12.662413 +170.0601 1.778417 +179.0606 7.978258 +180.0559 0.253092 +180.0683 1.514622 +181.076 100 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +65.0385 4.361946 +91.0542 100 +108.0808 0.121572 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +63.0228 1.140693 +65.0385 33.899244 +89.0387 0.255711 +90.0464 0.165344 +91.0542 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +77.0386 15.0355 +79.0542 33.123466 +81.0335 0.11764 +95.0491 8.179969 +103.0543 27.372559 +104.0621 0.130758 +105.0447 6.033862 +105.0698 100 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +63.0228 5.574394 +65.0384 74.772756 +89.0386 0.636604 +91.0542 100 +117.0214 0.349785 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +65.0385 0.520655 +77.0385 100 +78.0464 0.351706 +79.0542 71.946267 +81.0335 1.337249 +94.0413 0.476646 +95.0491 58.560009 +102.0464 1.459064 +103.0542 64.165762 +104.0619 0.506818 +105.0447 51.410229 +105.0698 41.68616 +111.0809 0.222484 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +63.0228 0.384857 +74.0152 1.459382 +75.0229 56.73735 +76.0182 0.862692 +76.0308 1.338751 +77.0386 82.458356 +78.0338 5.143703 +78.0464 0.560447 +81.0336 0.606817 +87.023 1.675719 +88.0182 0.240676 +88.0308 0.503822 +89.0387 1.059306 +90.0465 0.554605 +91.0543 3.547575 +94.0414 0.581214 +95.0492 39.413654 +96.0444 5.437707 +98.0152 0.78085 +99.023 11.301807 +100.0182 0.872728 +100.0308 1.249509 +101.0386 14.5888 +102.0339 6.484084 +102.0464 3.51082 +103.0417 0.820022 +103.0543 1.241049 +104.0495 1.08152 +105.0448 34.042919 +113.0386 1.152741 +114.0339 0.511147 +114.0466 0.340356 +115.0417 0.584309 +115.0543 2.03827 +117.0575 0.447984 +117.0698 0.265838 +119.0492 11.012546 +120.0445 1.285807 +124.0182 0.226574 +125.0387 13.88298 +126.0465 100 +127.0417 8.455473 +127.0542 34.564267 +128.0495 23.356206 +129.0447 72.37465 +130.0399 9.841491 +140.0495 0.706607 +143.0492 3.079812 +144.0444 0.280672 +145.0648 9.214512 +146.0601 2.425912 +151.0417 5.071658 +152.0495 18.766742 +153.0448 5.680727 +153.0573 25.924065 +154.0401 1.304779 +154.0651 15.845195 +155.0604 35.650072 +157.0521 0.258879 +170.0601 11.500582 +178.0527 0.520945 +179.0604 13.704442 +180.0557 2.399247 +180.0684 0.363156 +181.0761 2.649263 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +65.0385 0.976227 +89.0387 0.148894 +90.0465 0.569162 +91.0542 100 +116.0496 0.112285 +117.0574 17.504264 +118.0651 77.552373 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +127.0543 0.1081 +154.0652 1.947833 +155.0605 0.161938 +179.0606 0.365326 +181.0759 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0759 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +95.0492 0.529468 +106.0652 3.147792 +107.0729 100 +122.0964 0.168514 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.076 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +92.0247 0.214793 +181.0759 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.076 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 +96.0444 13.51696 +110.0237 1.780688 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 14.871082 +96.0445 0.44753 +128.0262 100 +139.0058 0.182878 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 0.582456 +66.0463 0.284852 +75.023 2.178875 +86.9997 0.861614 +92.0496 1.173556 +93.0573 100 +96.0445 0.488358 +110.9997 2.331616 +127.0184 1.225385 +128.0262 31.561601 +139.0058 23.269076 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0574 2.433856 +96.0445 0.274702 +128.0262 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +65.0385 0.78034 +91.0541 100 +103.0542 0.332862 +115.0541 0.160197 +141.0697 1.12888 +152.0618 0.125088 +153.0697 0.487455 +165.0697 5.346467 +166.0775 4.936088 +178.0775 0.45399 +179.0854 0.842825 +181.101 0.351977 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0496 0.365972 +93.0574 53.644068 +96.0445 0.671393 +127.0184 0.227592 +128.0262 100 +139.0058 3.519529 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 0.258734 +75.0231 0.142546 +86.9997 0.390803 +92.0496 1.164341 +93.0573 100 +96.0445 0.646459 +110.9997 0.66755 +127.0185 0.60848 +128.0262 74.123464 +139.0058 13.95368 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +108.0808 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0497 3.381171 +93.0575 23.812647 +171.976 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +92.0495 100 +93.0574 31.924172 +106.029 17.501967 +110.06 22.696849 +113.9973 18.536067 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 0.959131 +85.1012 2.664997 +113.1326 0.107474 +270.3156 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0574 0.89283 +118.0653 0.124817 +132.0809 0.126691 +144.0809 1.178066 +156.081 0.319111 +157.0888 0.134977 +158.0967 0.317798 +167.0732 0.274697 +168.0809 42.461495 +169.0887 0.495259 +170.0839 0.261811 +184.0998 1.337593 +185.1072 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0387 0.550618 +92.0497 14.966195 +93.0575 100 +130.9238 0.326481 +171.976 66.933421 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +108.0808 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0387 6.863332 +92.0497 43.071258 +93.0575 27.678506 +108.0445 0.168949 +171.976 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +69.0697 0.362337 +71.0853 65.041961 +85.101 100 +94.0162 0.206563 +99.1166 1.065401 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +92.0496 0.204466 +93.0574 1.652596 +118.0652 0.138684 +130.0653 0.113043 +141.0701 0.205697 +144.0809 0.92864 +156.0808 0.180382 +157.0888 0.110998 +158.0966 0.470785 +167.0731 0.714812 +168.0809 25.340884 +169.0887 1.05317 +170.0839 0.112166 +172.0758 0.853078 +184.0759 0.395308 +184.0997 5.976478 +185.1073 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0387 48.591793 +66.0465 0.430142 +92.0497 100 +93.0575 58.745637 +108.0446 0.832584 +130.9124 0.246276 +171.976 44.757386 +182.9559 0.344725 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0387 27.868251 +92.0497 100 +93.0575 55.80611 +108.0448 0.473286 +171.9761 91.235887 +182.9557 0.322677 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +65.0385 0.436158 +91.0543 0.149825 +92.0495 3.356686 +93.0573 12.106878 +109.0523 0.196992 +110.0601 1.191623 +115.0543 0.7293 +116.0494 0.187435 +117.0574 0.357515 +118.0652 1.212588 +119.0604 0.323851 +128.0621 0.732816 +129.0701 0.257962 +130.0651 0.828366 +132.0808 0.4739 +139.0543 0.488188 +140.0496 0.571302 +140.0621 0.376442 +141.0699 19.186873 +142.0651 0.276328 +143.073 3.371068 +144.0808 3.020959 +151.0543 5.10822 +152.0621 2.93087 +153.0573 3.282232 +155.0493 0.194355 +155.0605 0.501916 +156.0808 2.138375 +157.076 0.204286 +157.0887 0.317136 +158.0965 2.837339 +160.0183 0.122239 +166.0653 0.947388 +167.073 71.405378 +168.0808 100 +169.0647 7.05441 +169.076 1.118309 +169.0885 13.573108 +170.06 0.402906 +170.0838 1.169685 +172.0756 1.342607 +179.0604 4.489097 +180.0557 0.153715 +183.0918 0.979182 +184.0995 34.994112 +185.1073 22.301213 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +68.0495 0.110094 +80.0495 0.111393 +92.0496 1.334454 +93.0574 8.531047 +106.0653 0.122078 +107.0603 0.117665 +110.0601 0.533541 +117.0571 0.113921 +118.0652 0.987438 +128.0622 0.13796 +129.0698 0.129509 +130.0653 0.694799 +132.0809 0.473703 +140.0496 0.124551 +140.0623 0.207142 +141.07 5.051854 +142.0652 0.111449 +143.0731 1.016938 +144.0809 3.731158 +151.0544 0.93112 +152.0623 0.337238 +153.0575 0.678415 +155.0607 0.140767 +156.0809 1.262744 +157.0761 0.155559 +157.0888 0.260178 +158.0966 2.495065 +166.0654 0.175826 +167.0731 18.06473 +168.0809 100 +169.0649 1.540577 +169.0761 0.3772 +169.0887 6.882583 +170.0603 0.111058 +170.0839 0.761188 +172.0758 2.515542 +179.0606 0.813288 +183.092 0.281116 +184.076 1.236051 +184.0997 21.926543 +185.1073 77.447575 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 4.637137 +93.0573 7.795296 +128.0262 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 63.230203 +93.0573 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +65.0386 0.745526 +91.0543 0.354947 +92.0495 2.424595 +93.0573 8.310135 +106.0651 0.115866 +109.0524 0.232709 +110.0601 0.586505 +115.0543 4.785085 +116.0246 0.119881 +116.0495 0.519921 +117.0574 0.646506 +117.07 0.225604 +118.0652 0.962785 +119.0604 0.25811 +127.0543 0.126812 +128.0496 0.183497 +128.0621 1.313909 +129.07 0.390456 +130.0652 1.227389 +131.0854 0.13884 +132.0808 0.158532 +139.0544 0.954632 +140.0496 0.984485 +140.0621 0.661782 +141.0699 23.201757 +142.0652 0.463638 +143.073 3.159663 +144.0808 0.982163 +150.0465 0.220384 +151.0543 6.935544 +152.0621 5.925745 +153.0573 5.338857 +155.0494 0.316436 +155.0604 0.895329 +156.0808 2.444793 +157.076 0.174279 +157.0887 0.258878 +158.0839 0.263278 +158.0965 0.931676 +160.0758 0.177212 +166.0653 2.311749 +167.073 100 +168.0808 37.881147 +169.0648 9.569542 +169.076 1.254396 +169.0886 11.489647 +170.0599 0.801948 +170.0838 0.572416 +179.0604 6.744593 +180.0558 0.256522 +183.068 0.199889 +183.0917 1.668734 +184.0996 27.288539 +185.1073 2.686511 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +79.005 0.668932 +92.0495 62.1549 +93.0573 100 +118.0405 0.825956 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0385 10.092626 +67.0542 0.307491 +68.0495 0.264734 +80.0495 1.24721 +81.07 0.237517 +82.0652 2.947646 +92.0495 64.881815 +93.0573 9.653322 +94.0414 0.122804 +96.0445 0.155488 +108.0683 17.782309 +109.076 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +149.0024 5.862126 +181.076 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +123.023 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.076 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +133.0754 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0759 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0337 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +154.0652 1.079362 +179.0607 0.12537 +181.0759 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +127.0543 0.241345 +145.0648 0.16558 +154.0652 8.42799 +155.0604 1.062788 +179.0606 1.362797 +180.0683 0.392794 +181.076 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0337 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +95.0602 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0543 8.943697 +106.0652 0.400134 +120.0808 3.920069 +153.0699 0.14429 +165.07 0.195904 +166.0778 1.598662 +179.0857 1.250239 +181.1012 37.766321 +193.1013 0.181084 +196.1121 26.153701 +210.1278 0.165001 +271.1485 1.431974 +288.1748 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0339 85.729577 +85.0511 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0542 25.886133 +106.0651 1.053354 +120.0808 9.893328 +141.0699 0.146254 +153.0699 0.630957 +165.0699 0.880241 +166.0777 4.927051 +167.0855 0.103929 +179.0856 4.036736 +181.1011 100 +193.1013 0.605368 +196.112 71.484413 +210.1277 0.411942 +271.1482 3.566237 +288.1748 1.529961 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0542 23.930699 +106.0652 1.035342 +120.0808 9.69977 +153.0699 0.513909 +165.0699 0.783732 +166.0777 4.488853 +179.0857 3.597292 +181.1012 100 +193.1013 0.506027 +196.112 72.355254 +210.1278 0.397869 +271.1483 3.402607 +288.1748 39.39245 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +67.0415 62.702962 +78.0337 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0338 0.318959 +95.0602 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0542 39.839353 +106.0651 0.492454 +120.0807 4.125997 +166.0776 0.114594 +179.0856 0.183669 +181.1011 24.294359 +196.112 20.196829 +271.1482 0.2611 +288.1746 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0338 0.187967 +95.0602 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +65.0384 0.135464 +91.0541 100 +103.0542 0.175139 +106.065 0.112386 +120.0807 0.377711 +141.0697 0.237453 +153.0697 0.466319 +165.0697 1.597131 +166.0775 6.049746 +179.0854 1.118225 +181.101 11.40829 +196.1119 2.14433 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0338 5.656499 +95.0602 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0542 28.100298 +93.0573 100 +119.0603 0.71271 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +65.0385 0.184151 +91.0541 100 +103.0542 0.307147 +141.0697 0.780161 +153.0697 0.579344 +165.0697 3.750275 +166.0775 6.830662 +178.0777 0.136511 +179.0854 1.019143 +180.0932 0.133269 +181.101 2.622416 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0543 0.385213 +93.0574 0.576214 +108.0808 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0338 1.73979 +95.0602 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0386 0.626726 +91.0543 64.155667 +93.0573 25.848564 +106.0416 0.340377 +106.0653 0.769839 +107.0493 0.58622 +107.0731 0.143847 +108.0808 100 +119.0605 3.55084 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0543 17.942942 +93.0573 9.450996 +106.0415 0.158066 +106.0653 0.197259 +107.0493 0.240118 +108.0808 100 +119.0604 2.136662 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0386 3.063698 +81.07 0.12534 +91.0543 100 +93.0573 32.415037 +106.0415 0.359806 +106.0653 0.99367 +107.0493 0.773747 +107.0731 0.220917 +108.0808 61.379925 +119.0605 3.508863 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0542 25.168933 +106.0651 1.242304 +120.0807 10.447454 +153.0698 0.526526 +165.0699 0.733011 +166.0776 4.915056 +167.0855 0.100542 +179.0856 3.502846 +181.101 100 +193.1012 0.464893 +196.1119 72.727117 +210.1276 0.462197 +271.1481 3.956002 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 0.569028 +92.0497 15.78555 +93.0575 100 +130.9127 0.314645 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0497 13.635179 +93.0575 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0497 0.498823 +93.0576 1.102829 +171.976 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0387 0.9132 +92.0497 11.198915 +93.0576 9.240482 +171.976 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0542 25.006112 +106.0651 1.184166 +120.0807 9.602045 +141.0699 0.155444 +153.0698 0.635166 +165.0698 0.916496 +166.0777 5.095544 +179.0856 3.835559 +181.101 100 +193.1011 0.485861 +196.1119 70.527698 +210.1277 0.449831 +271.1481 3.582613 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 0.53196 +92.0496 7.768577 +93.0574 2.344721 +128.0262 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 0.168419 +92.0495 3.173497 +111.048 0.125888 +112.0556 100 +123.0353 0.532758 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0543 3.937889 +93.0573 2.794697 +108.0807 100 +119.0604 0.455714 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 1.163417 +85.0449 0.288181 +92.0495 11.488539 +95.0293 0.253675 +111.048 0.87247 +112.0557 100 +123.0353 4.304351 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 3.57812 +71.0292 0.493413 +75.023 0.216545 +79.0179 0.140978 +84.0371 0.251247 +85.0449 1.189108 +92.0495 26.878241 +93.0335 0.348186 +95.0292 1.649377 +111.0481 3.379213 +112.0557 100 +123.0354 18.125783 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 9.078427 +71.0292 2.023326 +73.0085 0.103793 +75.023 2.327476 +79.0179 0.506347 +84.037 0.714808 +85.0449 2.992511 +92.0495 45.450922 +93.0335 1.303187 +95.0292 6.424447 +99.0242 0.275795 +111.048 10.433338 +112.0557 100 +123.0353 54.30172 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 +96.0444 16.657201 +110.0237 1.712211 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0541 100 +106.065 0.368776 +120.0807 2.845157 +153.0698 0.165049 +165.0697 0.141597 +166.0776 1.73179 +179.0855 0.643378 +181.101 29.574778 +196.1119 16.570373 +288.1746 6.973024 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +69.0698 2.321181 +86.0963 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0386 3.958256 +91.0543 0.19762 +95.0492 2.24796 +96.0445 0.337051 +101.0387 0.319834 +103.0543 2.138026 +105.0448 1.584279 +115.0543 0.254066 +117.0573 0.141001 +117.07 0.441186 +119.0493 0.416643 +125.0387 0.773032 +126.0465 5.249555 +127.0543 38.412488 +128.0495 14.823057 +129.0448 4.429059 +129.0573 0.333516 +130.0401 0.177578 +141.0574 0.201454 +142.0527 0.208524 +143.0492 0.140366 +145.0649 15.004937 +146.0601 3.416122 +152.0496 3.645717 +153.0449 0.580948 +153.0574 8.182 +154.0652 75.593451 +155.0604 42.963976 +156.0556 0.332765 +156.0574 0.232594 +157.0523 0.165702 +170.0601 6.386571 +179.0605 17.966715 +180.0558 1.40803 +180.0683 3.25022 +181.076 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0387 100 +66.0339 0.654388 +66.0465 7.681019 +75.0232 0.544591 +76.031 1.549987 +83.0494 0.560405 +90.034 0.440318 +91.0419 0.235807 +92.0497 75.403888 +93.0575 65.400013 +108.0447 1.112808 +171.976 11.280293 +182.9556 0.864893 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +74.0151 0.146157 +75.023 12.506129 +76.0308 0.245073 +77.0386 53.907251 +78.0339 2.085037 +81.0336 0.57967 +89.0386 0.241999 +91.0543 3.473862 +92.026 0.14798 +94.0414 0.403079 +95.0492 29.035573 +96.0444 3.235957 +99.023 2.121665 +101.0386 8.469761 +102.0339 0.914699 +102.0465 0.778042 +103.0543 5.612011 +104.0496 0.774597 +105.0448 23.194447 +113.0387 0.3671 +114.0337 0.202652 +114.0464 0.194881 +115.0417 0.35763 +115.0543 1.497041 +117.0574 0.489436 +117.07 0.809897 +118.0414 0.223693 +119.0492 9.210572 +120.0445 0.741538 +125.0387 11.26306 +126.0465 64.757839 +127.0543 94.591027 +128.0495 45.850735 +129.0447 56.966401 +130.04 4.060777 +130.0652 0.226829 +131.0491 0.222642 +140.0495 0.451185 +141.0574 0.475625 +142.0526 0.701357 +143.0492 3.073425 +144.0445 0.277082 +144.0572 0.189304 +145.0648 29.186658 +146.0601 8.040605 +151.0417 1.682499 +152.0496 16.703779 +153.0448 4.23159 +153.0574 39.714081 +154.0651 78.456027 +155.0603 100 +156.0442 0.345163 +156.0557 0.436293 +156.0573 0.428507 +157.0522 0.353845 +166.053 0.265542 +168.0444 0.204737 +170.0601 18.767296 +171.0554 0.18158 +177.0451 0.185041 +178.0527 0.400051 +179.0604 31.956538 +180.0557 4.780548 +180.0682 3.050963 +181.076 36.212474 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +61.0272 0.13414 +63.0228 8.093882 +65.0385 100 +66.0463 7.3068 +77.0387 0.424522 +78.0339 0.584415 +79.0542 0.197157 +89.0386 1.526482 +90.0464 0.235548 +91.0542 84.353736 +92.0495 5.788223 +93.0573 35.896236 +105.0446 0.257292 +106.0651 1.79853 +107.073 0.170844 +108.0808 0.764377 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0387 100 +66.034 1.541911 +66.0465 11.620162 +75.0231 1.984613 +76.031 4.218388 +78.0341 0.625987 +92.0497 36.844098 +93.0575 42.486237 +130.9124 0.70729 +171.976 1.623547 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0387 100 +66.0339 1.883117 +66.0465 20.073689 +74.0153 2.015217 +75.0231 4.729736 +76.031 7.16281 +78.034 0.962728 +91.0419 1.514121 +92.0497 28.922737 +93.0575 30.726816 +128.9338 1.006945 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 4.786624 +67.0542 8.833304 +79.0543 0.699098 +80.0496 0.340159 +81.07 0.500119 +91.0543 0.242924 +92.0496 3.223173 +93.0574 3.790042 +106.0653 0.208282 +107.0731 4.98002 +108.0808 100 +110.06 4.727337 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0387 1.378576 +95.0493 0.646466 +96.0445 0.12646 +103.0543 0.736557 +105.0449 0.587658 +117.0574 0.393202 +117.07 0.140359 +119.0493 0.14672 +125.0387 0.285241 +126.0466 1.845412 +127.0544 13.36911 +128.0496 7.635355 +129.0448 2.160889 +129.0574 0.67105 +130.0526 0.117423 +130.0652 0.198769 +140.0496 0.129418 +141.0575 1.048672 +142.0527 0.697694 +145.065 5.289275 +146.0602 1.463151 +152.0497 1.343015 +153.045 0.361393 +153.0575 5.022887 +154.0652 70.592875 +155.0604 19.962077 +156.0556 0.109633 +156.0575 0.117291 +166.0527 0.233057 +170.0602 2.242347 +179.0606 14.986579 +180.0559 0.400501 +180.0684 2.997943 +181.0761 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +65.0385 0.921759 +89.0386 0.19441 +91.0543 0.687806 +92.0495 1.550569 +93.0573 6.41433 +103.0543 0.168702 +104.094 0.108382 +106.0652 0.325297 +109.0522 0.228889 +110.0602 0.232092 +115.0543 12.009614 +116.0495 0.767529 +116.0622 0.149686 +117.0573 0.98607 +118.0652 0.479259 +119.0242 0.122502 +119.0603 0.195416 +127.0542 0.234439 +128.0495 0.257062 +128.0621 1.936556 +129.0699 0.427474 +130.0652 1.413562 +131.0348 0.106755 +139.0543 2.115655 +140.0495 1.056704 +140.0621 2.70385 +141.0699 16.806984 +142.0651 0.996132 +142.0777 0.127768 +143.073 3.10404 +144.0808 0.338696 +145.0648 0.175041 +146.0603 0.11779 +150.0465 1.243518 +151.0542 6.903349 +152.062 7.139197 +153.0573 5.33331 +154.0652 0.303882 +155.049 0.294609 +155.0604 1.271271 +156.0808 2.256738 +157.0885 0.598893 +158.0839 0.234272 +158.0963 0.23293 +160.0756 0.203315 +166.0652 7.930069 +167.0729 100 +168.0807 12.001749 +169.0647 8.930075 +169.076 0.989341 +169.0885 7.84399 +170.06 0.518869 +170.084 0.189581 +179.0604 6.030523 +180.0558 0.182336 +182.0839 0.374734 +183.0679 0.35015 +183.0917 3.404183 +184.0995 17.017509 +185.1074 0.171872 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +67.0416 0.260261 +78.0338 55.381799 +83.0237 0.104053 +95.0603 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +103.0544 0.135347 +127.0544 2.916661 +128.0496 1.505189 +129.0449 0.132487 +129.0574 0.126254 +141.0575 0.319824 +142.0527 0.155758 +145.065 1.363328 +146.0602 0.385277 +152.0497 0.227603 +153.0575 0.920395 +154.0653 31.247895 +155.0605 5.661764 +170.0603 0.381997 +179.0607 5.716182 +180.0684 1.337855 +181.0761 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +75.0303 0.106124 +78.0337 100 +95.0603 38.022933 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +63.0229 2.096192 +65.0385 50.72295 +66.0463 1.812169 +78.034 0.101914 +89.0387 0.303149 +90.0465 0.124949 +91.0542 100 +92.0495 1.264154 +93.0573 30.648563 +106.0652 0.951675 +107.0492 0.184818 +107.073 0.262584 +108.0808 2.795279 +119.0604 0.359722 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.023 5.8869 +77.0387 26.423518 +78.0339 0.682554 +81.0336 0.19431 +87.0229 0.251993 +89.0387 0.182782 +91.0543 1.583586 +94.0416 0.154975 +95.0492 13.068986 +96.0445 1.439966 +99.023 0.626961 +101.0387 3.759172 +102.0339 0.681887 +102.0465 0.861916 +103.0543 3.237909 +104.0496 0.737871 +105.0448 10.882721 +114.0339 0.211799 +114.0465 0.419775 +115.0418 0.70384 +115.0544 0.751829 +117.0575 1.099834 +117.07 0.338536 +119.0493 4.258386 +120.0446 0.547289 +125.0387 5.701502 +126.0466 29.778017 +127.0543 49.549136 +128.0496 35.294355 +129.0448 32.654803 +129.0573 4.005947 +130.04 2.383515 +130.0418 0.174883 +130.0526 0.478726 +130.0651 0.493345 +132.057 0.306438 +139.0418 0.26995 +140.0496 1.084846 +141.0449 0.160381 +141.0574 2.923843 +142.0527 1.817571 +143.0493 1.344315 +144.0445 0.143396 +145.0649 14.372824 +146.0601 6.134237 +151.0419 0.939447 +152.0496 8.659328 +153.0449 3.397235 +153.0574 27.465676 +154.0652 100 +155.0604 61.583156 +156.0445 0.191983 +156.0556 0.314497 +156.0576 0.226559 +157.0522 0.402948 +166.0526 0.726837 +170.0602 9.495116 +171.0555 0.289584 +178.0528 0.433195 +179.0605 35.175504 +180.0558 1.964825 +180.0683 3.226468 +181.0761 43.648633 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +63.0228 0.710139 +74.0152 1.81896 +75.023 55.492618 +76.0182 1.047185 +76.0308 1.369709 +77.0386 86.691228 +78.0339 3.973257 +78.0464 0.922772 +79.0417 0.258082 +81.0335 0.70932 +86.0152 0.299063 +87.023 2.183531 +88.0308 1.305053 +89.0387 1.62843 +90.0465 0.98276 +91.0418 0.429487 +91.0543 4.895137 +92.0495 0.267863 +94.0415 0.586103 +95.0492 40.204911 +96.0445 5.396951 +98.0152 0.911251 +99.023 11.726823 +100.0183 2.010148 +100.0308 1.269878 +101.0387 16.76374 +102.0339 6.932063 +102.0465 6.592859 +103.0418 1.569543 +103.0543 2.884371 +104.0496 1.260827 +105.0448 34.995963 +112.0305 0.192552 +113.0387 2.02372 +114.0339 2.070921 +114.0465 1.038154 +115.0417 2.990746 +115.0543 1.730872 +116.0496 0.263747 +117.0574 1.131988 +117.0701 0.223038 +118.0413 0.271124 +119.0493 12.954769 +120.0445 2.657712 +125.0387 16.505364 +126.0465 100 +127.0418 14.35637 +127.0543 44.500733 +128.0496 40.973996 +129.0448 85.21047 +129.0573 5.115764 +130.04 12.713968 +132.057 0.788019 +138.034 0.326557 +139.0417 0.545039 +140.0496 1.999513 +141.0573 1.215078 +142.0526 1.673735 +143.0492 4.243637 +144.0445 0.49874 +145.0649 12.178794 +146.0601 5.42853 +151.0418 6.236336 +152.0496 22.415438 +153.0449 7.993334 +153.0574 39.503567 +154.0401 2.476368 +154.0652 49.2713 +155.0604 50.91007 +156.0442 0.24812 +156.0556 0.231526 +157.0523 0.721423 +165.0449 0.321381 +166.0527 0.647424 +169.0521 0.296252 +170.0601 13.381967 +171.0554 0.368682 +177.0448 0.287073 +178.0527 0.708987 +179.0605 32.309079 +180.0558 3.145776 +180.0683 0.960018 +181.0761 7.757512 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 1.192731 +66.0464 2.981023 +74.0151 0.221013 +75.0229 22.462457 +76.0308 0.259592 +84.984 1.363751 +86.9997 1.223007 +92.0496 1.837273 +93.0573 100 +94.0415 0.223322 +96.0444 0.236606 +110.9996 7.41826 +114.9946 0.18874 +127.0184 1.848429 +128.0262 5.820523 +139.0058 36.613001 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 3.214458 +66.0464 15.336483 +67.0415 0.314959 +74.0151 4.044801 +75.0229 84.219801 +76.0307 2.027618 +78.0337 0.408982 +84.984 11.650429 +86.9996 1.414888 +92.0495 8.702794 +93.0573 100 +110.9996 10.314576 +127.0184 2.372606 +128.0262 0.818833 +139.0058 39.143108 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0338 18.591669 +95.0603 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0337 100 +95.0603 12.885623 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0387 82.828307 +66.0465 3.155999 +76.031 0.630708 +90.034 0.360301 +92.0497 100 +93.0575 71.204477 +108.0447 1.211264 +171.976 27.58906 +182.9557 0.873194 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0386 7.822396 +81.0701 0.10127 +91.0543 100 +93.0573 26.859131 +106.0415 0.186677 +106.0653 0.794641 +107.0493 0.50413 +107.0731 0.202091 +108.0809 24.650932 +119.0605 1.846433 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +63.0229 0.206443 +65.0385 17.273465 +66.0463 0.176037 +89.0388 0.104944 +91.0543 100 +92.0495 0.14087 +93.0573 25.971976 +106.0652 0.804845 +107.0492 0.246266 +107.0731 0.20581 +108.0808 11.634806 +119.0604 1.152554 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 16.140897 +71.0292 4.208224 +74.0147 0.11094 +74.0152 0.157117 +75.023 13.589613 +79.0179 1.06393 +80.0131 0.113857 +83.0293 0.349405 +84.0371 0.844812 +85.0449 4.448185 +92.0496 48.607816 +93.0335 2.604328 +93.0573 0.144945 +95.0292 16.763025 +99.0242 0.499534 +111.048 19.094894 +112.0558 71.021872 +123.0354 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0229 0.176304 +65.0385 12.327314 +69.0135 1.684702 +71.0292 2.395574 +73.0085 0.134565 +74.0152 5.209733 +75.0229 100 +79.0179 0.493961 +83.0292 1.192438 +84.037 3.231277 +85.0448 1.309399 +91.0417 0.459488 +92.0495 9.062039 +93.0335 1.292053 +93.0574 0.161105 +95.0292 22.141605 +96.037 0.331095 +99.0241 0.176959 +110.0402 0.42068 +111.048 19.532039 +112.0558 5.124506 +123.0353 69.218849 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 15.279512 +71.0292 3.991134 +73.0085 0.162736 +74.0152 0.639425 +75.023 34.494612 +79.0179 1.157362 +83.0293 0.60321 +84.0371 0.975989 +85.0449 3.681753 +92.0495 30.129278 +93.0335 2.556542 +93.0573 0.155037 +95.0292 21.634008 +96.037 0.126048 +96.0444 0.140377 +99.0241 0.498607 +111.048 20.743512 +112.0558 30.500482 +123.0353 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 0.731247 +66.0464 0.757176 +75.023 8.382055 +84.984 0.330889 +86.9997 1.351084 +87.9819 0.112827 +92.0495 1.096142 +93.0573 100 +94.0412 0.200169 +110.9997 5.05098 +127.0184 1.298396 +128.0262 13.417388 +139.0058 33.442516 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +66.0341 0.962706 +92.0495 63.77053 +93.0573 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 35.591267 +90.0339 0.153521 +92.0495 100 +93.0573 18.61052 +128.0262 48.682705 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 62.188244 +93.0573 100 +96.0314 0.96114 +131.0011 0.893945 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +103.0542 0.732794 +115.0541 1.472405 +116.062 1.473272 +117.0697 100 +122.0601 0.539369 +127.0541 3.562441 +128.0619 2.960358 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 0.386695 +79.0058 1.061399 +96.0557 0.859301 +104.0011 0.231444 +132.0324 1.374586 +138.0775 0.367901 +146.0229 1.553418 +174.054 100 +230.1168 11.847898 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 4.672168 +71.0604 1.111819 +79.0058 7.139019 +90.0106 0.123766 +96.0557 7.942824 +104.001 4.674843 +110.0462 0.56014 +128.0567 0.131848 +132.0324 10.310758 +138.0775 2.770116 +146.0228 9.489607 +174.054 100 +230.1168 0.522366 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +92.0495 0.14815 +93.0574 1.916806 +107.0605 0.100218 +118.0652 0.31637 +130.0652 0.236116 +132.0809 0.215341 +141.0701 0.155549 +144.0809 2.729963 +156.081 0.876723 +157.0762 0.140084 +157.0887 0.370977 +158.0966 0.773067 +167.0732 0.58089 +168.0808 100 +169.076 0.10763 +169.0886 1.204073 +170.0838 0.574658 +185.1074 37.678457 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9791 0.846665 +68.0243 25.049819 +71.0603 7.853199 +79.0058 25.080105 +90.0105 0.983235 +96.0556 34.189829 +104.001 33.381232 +110.0461 3.61465 +128.0567 0.598019 +132.0323 33.48901 +138.0774 9.871594 +146.0228 28.638688 +172.0385 0.251692 +174.054 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 2.125274 +85.1011 2.633664 +158.1901 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +91.0545 0.151351 +116.0498 2.448083 +134.0604 0.189807 +152.0625 0.158518 +165.0704 0.66453 +166.0783 0.200205 +167.086 31.539333 +177.0704 0.628637 +178.0782 1.332252 +179.0737 0.10056 +194.0969 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +91.0545 0.525116 +110.0708 0.112888 +116.0498 8.422939 +117.0577 0.187195 +134.0604 0.812822 +152.0625 0.543912 +165.0704 2.368779 +166.0782 0.621547 +167.0859 100 +177.0703 2.568531 +178.0782 4.722978 +179.0735 0.303275 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0853 62.517585 +85.101 100 +99.1166 0.82029 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +167.0862 1.405848 +193.0894 0.375813 +194.0968 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +92.0495 0.154761 +93.0573 2.295746 +107.0605 0.115381 +118.0652 0.323075 +130.0651 0.277073 +132.0809 0.249715 +141.0699 0.135543 +143.0731 0.106161 +144.0808 2.751883 +156.0808 0.899371 +157.0761 0.161679 +157.0887 0.450614 +158.0966 0.887651 +167.0732 0.57661 +168.0807 100 +169.0762 0.107334 +169.0885 1.165853 +170.0837 0.685777 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +91.0546 0.647279 +116.05 0.975509 +117.0578 0.346572 +134.0606 0.432169 +152.0627 0.230186 +165.0706 0.476709 +166.0784 0.148186 +167.0862 13.557513 +177.0707 0.225486 +178.0785 0.251526 +193.0895 3.990631 +194.0969 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +65.0388 0.36515 +89.039 1.443056 +90.0468 1.44133 +91.0546 19.050424 +109.0653 0.105645 +115.0548 0.131214 +116.05 17.459071 +117.0578 23.500882 +128.0626 0.552354 +134.0606 11.879925 +141.0705 0.664111 +144.0563 0.502968 +151.0549 0.609329 +152.0627 30.510436 +153.0705 0.238491 +154.0657 0.174737 +165.0706 29.706365 +166.0784 12.358271 +167.0862 80.733526 +168.0813 0.354715 +169.0654 0.970317 +176.0627 2.181505 +177.0706 5.311435 +178.0784 2.676754 +179.0611 0.676334 +179.0737 2.384285 +181.0654 0.159187 +192.0817 3.503148 +193.0893 100 +194.097 88.942924 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +50.0603 0.159936 +71.0854 36.769037 +83.0854 0.165956 +85.1011 60.060588 +99.1166 0.511474 +103.0994 0.138631 +158.1901 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +92.0495 0.149933 +93.0573 2.307563 +107.0604 0.115902 +118.0652 0.343403 +130.0651 0.192789 +132.0808 0.24175 +141.0699 0.160267 +143.0728 0.12458 +144.0808 2.82516 +156.0809 0.917371 +157.0762 0.194731 +157.0887 0.399401 +158.0965 0.913457 +167.0731 0.547274 +168.0807 100 +169.0885 1.203677 +170.0837 0.568405 +172.0756 0.11135 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +119.0353 0.44871 +136.0617 100 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0401 100 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0699 13.733053 +70.0779 0.138552 +78.0211 0.1676 +85.1014 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +136.0617 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 11.209988 +85.1011 10.542742 +158.1901 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +60.0572 0.129123 +91.0542 0.333813 +92.0495 0.297061 +93.0573 100 +94.0291 0.15374 +97.0397 0.15554 +99.043 0.151023 +108.0807 68.387235 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +74.0352 2.788284 +94.04 19.93382 +119.0352 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +94.0401 1.147987 +109.051 0.239442 +119.0354 4.245086 +136.0617 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +92.0496 0.136558 +93.0574 2.215461 +107.0604 0.133022 +118.0652 0.278912 +130.0652 0.172412 +132.0809 0.241028 +141.0699 0.181039 +144.0808 2.806498 +156.0809 1.06652 +157.0888 0.43568 +158.0966 0.690076 +167.0732 0.450674 +168.0808 100 +169.0758 0.103162 +169.0885 1.113419 +170.0838 0.733574 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +81.0335 0.168213 +94.0413 1.146594 +95.0491 11.232864 +105.0447 17.038698 +129.0697 0.149784 +153.0698 2.128156 +154.0776 1.367134 +155.0854 3.514508 +156.0807 0.154838 +166.065 15.008729 +167.0728 0.195594 +183.0915 68.508177 + +# SampleName = 1-HEXYLAMINE +# InChI = InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 +# InChIKey = BMVXCPBXGZKUPN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0254799999908073 +# MSLevel = MS2 +# IonizedPrecursorMass = 102.1277 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0699 13.117124 +85.1014 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +65.0135 0.16112 +67.0291 1.054536 +82.0401 0.52697 +92.0244 3.742966 +94.0401 11.167847 +109.051 5.462905 +112.0507 0.630868 +119.0353 70.456986 +136.0618 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0496 0.887188 +93.0574 0.387247 +128.0262 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 4.337317 +92.0496 34.551979 +93.0573 7.777872 +128.0262 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0386 27.693943 +67.0542 0.441103 +68.0495 0.442848 +79.0543 0.24914 +80.0495 2.537477 +81.0575 0.381616 +81.07 0.435871 +82.0652 4.767641 +92.0495 100 +93.0573 20.023292 +94.0414 0.205306 +107.0605 0.174634 +108.0683 31.990828 +109.0761 74.670214 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 18.391535 +92.0495 92.017608 +93.0573 17.450505 +127.0186 0.118824 +128.0262 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +95.0492 0.172263 +106.0652 1.091662 +107.073 55.334071 +122.0964 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +60.0118 0.557015 +92.0494 66.177114 +112.0557 100 +123.0353 2.34995 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +108.0808 100 +110.0599 0.127197 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0495 5.760034 +93.0573 1.176739 +143.0855 0.591203 +153.0699 0.440152 +155.0729 0.361448 +170.0962 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 0.232978 +92.0495 22.417423 +93.0573 5.17569 +128.0621 0.378121 +129.0699 0.249222 +142.0651 0.149222 +143.0855 2.557301 +153.0699 2.594664 +155.0729 1.762548 +170.0963 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 2.23827 +92.0494 100 +93.0572 21.463596 +110.0601 0.176838 +115.0542 0.420147 +124.0757 0.144365 +128.062 1.61541 +129.0699 1.088876 +141.0698 0.180568 +142.0651 0.740418 +142.0777 0.190071 +143.0855 11.175122 +152.0621 0.186557 +153.0698 11.695756 +154.0651 0.535051 +155.0729 7.712236 +170.0964 14.995646 +181.0759 0.347454 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 1.041909 +92.0494 100 +95.0293 1.597301 +123.0353 4.40211 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 1.577257 +92.0494 100 +93.0572 21.664186 +115.0541 0.175309 +128.062 1.553793 +129.0699 1.244164 +141.0698 0.245073 +142.0651 0.824995 +143.0855 10.832616 +152.0621 0.210044 +153.0698 10.562364 +154.065 0.459592 +155.0729 6.83027 +181.076 0.439726 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 0.986281 +82.0038 0.728642 +92.0494 100 +123.0352 2.066837 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 0.171047 +92.0495 4.476137 +93.0573 3.523111 +143.0856 0.169181 +153.0699 0.337126 +169.0888 0.192055 +170.0963 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +79.0426 1.170911 +80.0131 1.612321 +92.0495 100 +123.0353 2.659251 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +82.0403 0.880226 +85.0449 1.315975 +89.0023 0.942182 +92.0494 100 +123.0353 2.63013 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 1.990885 +92.0494 100 +93.0572 21.523299 +115.0542 0.182582 +124.0757 0.184119 +128.062 1.426887 +129.0698 1.080611 +130.065 0.181099 +141.0697 0.251379 +142.0651 0.539198 +143.0855 11.158449 +152.0618 0.401329 +153.0698 11.632034 +154.0651 0.449207 +155.0729 7.780556 +181.076 0.510299 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 0.685366 +112.0556 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 82.126639 +96.0444 8.527238 +110.0238 0.841556 +128.0262 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 +96.0444 15.196732 +107.0004 0.832747 +110.0237 2.073451 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0702 0.155547 +167.0857 4.139395 +177.0701 4.411849 +178.0779 3.181287 +193.0889 0.899276 +194.0962 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 4.477563 +66.0463 0.119436 +77.0386 0.848152 +92.0495 28.157433 +93.0572 100 +94.065 0.113079 +95.049 0.446394 +105.0447 0.343551 +110.0601 0.147844 +115.0542 0.775732 +128.062 1.623991 +129.07 0.149699 +130.0651 0.197366 +142.0652 0.196537 +143.0855 0.43482 +151.0544 0.131152 +152.062 6.459345 +153.0698 4.505783 +154.0651 0.694361 +154.0777 0.102263 +155.0604 0.235288 +155.0729 0.693353 +167.0731 0.104492 +168.0808 1.359244 +169.0647 0.249411 +169.0886 3.407355 +170.0964 13.983547 +179.0603 0.157866 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 +96.0444 15.175339 +110.0236 1.418689 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.062 1.316184 +153.0697 1.771561 +153.0894 0.485347 +157.0644 0.453764 +165.0699 3.156982 +166.0653 0.880632 +167.0855 99.394008 +176.0615 0.99974 +177.0698 100 +178.0776 74.665152 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +82.0163 0.291474 +116.0495 0.568757 +128.0621 1.524845 +153.0699 1.546839 +157.0077 0.229519 +165.0699 3.68866 +166.0652 0.473646 +166.0778 1.061491 +167.0855 94.741553 +177.0699 100 +178.0776 72.387126 +181.0646 0.400653 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0495 0.136746 +169.0889 0.100443 +170.0962 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +153.07 0.476528 +167.0856 1.037834 +177.07 2.813863 +178.0778 0.941096 +181.0649 0.812493 +193.0887 3.5416 +194.0963 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +79.0293 29.821562 +81.0445 30.519345 +92.0494 100 +93.0572 51.827776 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +108.0808 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 1.660354 +85.1012 1.064942 +270.3156 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +98.0147 0.170697 +128.0621 4.120914 +139.0544 0.409569 +151.0543 0.32213 +152.0621 2.38711 +153.0699 10.709354 +165.07 3.844907 +166.0653 0.534252 +166.0778 1.653169 +167.0856 24.309656 +169.0649 0.529333 +176.0622 6.768345 +177.07 64.530735 +178.0778 31.67152 +181.0649 14.469637 +192.0809 0.491106 +193.0887 100 +194.0964 80.013843 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +69.0697 3.973676 +71.0854 100 +85.1011 16.590627 +129.0077 0.745671 +131.0115 0.877731 +213.0078 0.739832 +284.2952 0.914627 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +103.0291 100 +130.0036 91.925555 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0401 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 28.623376 +77.0712 0.903416 +85.1011 100 +97.1011 2.187692 +99.1167 2.866635 +248.0819 0.784433 +252.0684 0.98369 +258.3163 0.925589 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0541 100 +230.1169 7.911758 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +69.0698 0.615142 +71.0854 31.633719 +83.0855 0.329538 +85.1011 18.419126 +97.1011 0.286515 +167.1792 0.130041 +270.3154 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0541 100 +230.1168 52.609551 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 19.78348 +85.1011 100 +99.1168 1.812219 +112.0871 1.342962 +141.1381 1.196054 +176.1201 1.128611 +238.1924 1.243445 +251.1416 1.274261 +268.1693 1.023093 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 0.455831 +67.0542 1.421993 +92.0496 0.216439 +93.0575 0.382116 +107.0732 0.295913 +108.0808 100 +110.06 0.807184 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 1.764056 +67.0542 4.135467 +79.0543 0.210917 +80.0496 0.135056 +81.07 0.20794 +92.0496 1.300696 +93.0574 1.263748 +107.0731 1.537222 +108.0807 100 +110.06 2.382411 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.054 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.054 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +65.0385 3.349607 +66.0464 1.10769 +75.023 1.435124 +77.0387 3.058851 +78.0465 1.19808 +80.0495 0.686621 +86.0022 0.363127 +89.0387 6.428797 +90.034 0.470089 +90.0465 1.44874 +91.0543 6.611606 +92.0495 1.275897 +93.0574 10.544348 +95.0493 1.415655 +99.023 1.355858 +102.0465 2.497503 +103.0543 1.43072 +104.0494 0.465453 +105.0448 2.080547 +106.0651 1.02854 +113.0386 1.788864 +114.0466 1.619324 +115.0543 85.97266 +116.0495 3.339004 +116.0621 2.054937 +117.0573 9.569405 +118.0653 0.610716 +125.0387 4.008531 +126.0465 7.256565 +127.0417 0.979868 +127.0543 1.287486 +128.0496 2.370434 +128.0621 6.24535 +129.0448 1.992416 +129.0574 0.432542 +129.0699 1.312923 +130.0652 7.124862 +131.0492 0.385956 +131.0736 0.340645 +132.0571 1.525225 +139.0543 95.556145 +140.0495 20.423109 +140.0621 29.75576 +141.0573 7.923254 +141.0699 11.225638 +142.0652 1.449262 +143.0492 0.439032 +143.073 2.968692 +145.0648 0.395459 +149.0386 0.718431 +150.0464 38.0061 +151.0542 7.439606 +152.0621 20.766941 +153.0448 0.674453 +153.0573 5.260093 +154.0652 2.542582 +155.0604 3.57373 +155.073 0.565115 +156.0808 9.534523 +157.0884 0.45317 +158.0837 0.483937 +164.0495 0.909236 +165.0574 0.522237 +166.0652 100 +167.073 89.639967 +168.0682 1.239046 +168.0808 4.230915 +169.0648 12.738115 +169.0763 0.816238 +169.0886 0.89956 +179.0604 7.00382 +180.0559 0.339486 +182.0839 3.56892 +183.0917 3.985296 +184.0995 2.847708 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +75.0229 1.35605 +77.0386 2.728071 +78.0464 0.608513 +87.079 0.344918 +89.0386 0.539338 +91.0543 0.489228 +95.0492 1.335578 +98.0151 0.799502 +99.0229 0.894885 +102.0464 3.999649 +103.0542 0.45391 +105.0448 1.612334 +115.0543 14.01913 +125.0386 2.334113 +126.0464 9.554886 +127.0543 3.127541 +128.0621 6.338767 +129.0448 1.660025 +139.0542 13.086453 +140.0494 0.828522 +140.062 0.796184 +141.07 1.56408 +145.0648 0.873345 +149.0386 1.135084 +150.0464 50.671838 +151.0542 9.185054 +152.062 16.292842 +153.0448 0.41173 +153.0573 0.369326 +155.0604 5.153574 +163.0543 4.114772 +164.0621 7.758199 +165.0699 100 +166.0652 1.128223 +166.078 0.449523 +168.057 3.198516 +169.0648 13.400045 +174.0464 5.450125 +175.0542 4.256833 +176.062 52.197394 +177.0573 1.604516 +177.0699 2.488097 +178.0778 2.286422 +179.0604 7.396184 +190.0652 2.202906 +191.073 3.78965 +192.0809 0.929191 +193.0649 3.738753 +193.0887 0.989536 +203.0605 3.032328 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0385 34.978763 +66.0464 6.185584 +67.0416 1.477063 +67.0542 27.319758 +68.0494 0.547754 +69.0573 0.296491 +77.0387 0.867881 +78.0339 0.222259 +79.0543 5.078633 +80.0495 3.357002 +81.0574 0.367598 +81.0699 1.587231 +82.0288 0.15449 +91.0543 1.095557 +92.0495 21.130967 +93.0573 32.652586 +95.0491 0.329298 +96.0444 1.238512 +105.0448 0.272211 +106.0652 11.974867 +107.073 47.145447 +108.0808 100 +110.06 14.137069 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 0.164993 +65.0385 5.288482 +69.0135 4.473471 +71.0292 0.571341 +74.0152 16.592383 +75.0229 100 +79.0179 0.140265 +83.0292 1.511433 +84.037 4.350058 +85.0448 0.277023 +91.0417 0.60088 +92.0495 1.295792 +93.0136 0.178554 +93.0336 0.36588 +95.0292 9.025994 +96.037 0.242501 +110.0401 0.704536 +111.0479 8.349886 +112.0558 0.43254 +123.0353 22.216796 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0385 48.530239 +67.0416 0.272494 +67.0542 0.251341 +68.0494 0.36502 +80.0495 3.943062 +81.0574 0.641865 +81.0699 0.281113 +82.0652 5.305206 +92.0495 100 +93.0573 27.072241 +94.0416 0.179397 +107.0605 0.523073 +108.0683 40.768644 +109.076 38.13797 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +63.0231 0.215325 +65.0388 3.835638 +66.0466 1.238797 +77.0389 0.657581 +89.039 18.640159 +90.0468 22.565781 +91.0546 20.449756 +92.0498 0.353391 +94.0417 0.173192 +95.0495 0.426509 +104.0499 0.112695 +105.0452 0.311834 +108.0574 0.117998 +110.0605 0.11625 +115.0422 0.941504 +115.0547 1.673279 +116.05 20.101444 +117.0577 60.11146 +127.0547 0.164255 +128.0625 4.896785 +133.0528 0.940299 +134.0606 7.007618 +139.0548 0.456624 +140.0626 0.164195 +141.0704 4.488406 +144.0563 0.246732 +151.0548 1.951572 +152.0626 60.783788 +153.0578 0.120675 +153.0703 0.398727 +154.0657 0.303931 +155.0609 0.409084 +164.0628 0.221154 +165.0705 85.4918 +166.0782 18.508197 +167.0736 7.038542 +167.0861 18.661398 +168.0577 0.174337 +168.0814 0.343714 +169.0653 3.513094 +176.0627 4.753493 +177.0705 1.498477 +178.0658 1.460287 +178.0783 2.001514 +179.0611 1.929523 +179.0736 2.818175 +190.0659 0.423083 +191.0738 2.841592 +192.0815 24.307666 +193.0892 100 +194.097 7.940452 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +65.0385 1.291172 +66.0464 0.204372 +77.0386 0.251283 +89.0386 0.361256 +91.0419 0.154555 +91.0543 1.425818 +92.0495 0.877686 +93.0573 6.135065 +102.0464 0.152739 +103.0543 0.219176 +106.0652 0.525723 +109.0523 0.159939 +115.0543 23.721896 +116.0495 1.173296 +116.0621 0.631957 +117.0573 2.036007 +118.0651 0.525039 +125.0385 0.32761 +126.0464 0.435959 +127.0543 0.360529 +128.0495 0.328443 +128.0621 2.831555 +129.0573 0.146267 +129.0699 0.455997 +130.0652 2.051601 +139.0542 8.605343 +140.0495 2.090459 +140.0621 8.10502 +141.0573 0.861472 +141.0699 11.941836 +142.0528 0.167287 +142.0651 1.185622 +143.0492 0.149813 +143.073 2.301902 +144.0807 0.19446 +145.0648 0.299989 +150.0464 5.605497 +151.0542 6.642245 +152.0621 10.386905 +153.0573 6.484593 +154.0652 0.540121 +155.0492 0.182433 +155.0604 1.527096 +156.0808 3.398016 +157.0764 0.201082 +157.0887 0.702644 +160.076 0.248848 +166.0652 23.362029 +167.0729 100 +168.0807 7.016959 +169.0647 9.393265 +169.0759 1.208928 +169.0885 5.052323 +170.06 0.5492 +179.0604 5.927873 +180.0557 0.177498 +182.0839 0.967471 +183.0678 0.267113 +183.0917 4.58712 +184.0995 10.445032 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0385 86.757807 +66.0464 0.436535 +67.0416 0.64007 +67.0542 0.534016 +79.0543 0.503001 +80.0495 6.808456 +81.0573 2.045647 +82.0652 5.180692 +92.0495 100 +93.0573 38.312213 +94.0414 0.478663 +107.0604 2.08028 +108.0682 56.290422 +109.076 21.484355 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0385 100 +66.0338 0.350493 +66.0463 2.479337 +67.0416 1.044185 +80.0495 11.114597 +81.0573 6.348801 +82.0526 0.472735 +82.0652 1.345705 +83.0492 0.39656 +91.0417 0.919092 +92.0495 39.359702 +93.0573 37.326063 +107.0604 6.538388 +108.0682 40.197573 +109.076 2.518878 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 62.850854 +75.0229 0.149654 +83.0492 0.255705 +92.0495 100 +93.0573 21.116204 +127.0184 0.196255 +128.0262 24.414725 +139.0058 0.408241 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0385 100 +66.0337 1.576416 +66.0463 3.937132 +67.0416 1.459977 +80.0495 20.443337 +81.0573 9.098083 +91.0417 2.033683 +92.0495 17.227607 +93.0573 30.675907 +107.0604 13.168247 +108.0682 25.491322 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +63.0228 0.783859 +65.0385 3.061443 +66.0464 0.986285 +74.0151 0.664877 +75.023 2.769535 +76.0309 0.490718 +77.0386 3.201584 +78.0465 0.594622 +80.0495 0.406782 +87.0229 0.424818 +88.0308 0.595978 +89.0386 12.245607 +90.0464 2.50503 +91.0543 3.503804 +92.0496 0.508919 +93.0573 3.930636 +95.0492 1.761269 +98.0151 0.952965 +99.023 3.257377 +100.0308 0.561549 +101.0388 0.313396 +102.0465 4.834586 +103.0543 1.672033 +104.0496 0.406083 +105.0448 1.59241 +106.0651 0.384514 +110.0153 0.28365 +111.023 0.293305 +113.0386 6.669521 +114.0465 2.706716 +115.0543 48.536042 +116.0495 1.972939 +116.0621 0.510398 +117.0573 4.901472 +118.0415 0.375968 +124.0307 0.482337 +125.0386 2.237813 +126.0464 7.675444 +127.0418 0.712906 +127.0543 1.286903 +128.0496 1.573265 +128.0621 3.287739 +129.0448 1.803135 +129.0699 0.735009 +130.0652 3.333918 +132.057 1.802026 +138.0463 0.602839 +139.0542 100 +140.0495 30.037432 +140.062 6.259575 +141.0573 4.140867 +141.0699 1.856792 +143.0492 0.626381 +143.073 0.50329 +145.0648 0.330158 +150.0464 23.56968 +151.0542 2.58987 +152.0496 0.537596 +152.062 4.536309 +153.0447 0.462904 +153.0573 0.897829 +154.0651 1.531276 +155.0604 2.191757 +155.0731 0.273543 +156.0808 2.236869 +164.0496 0.978396 +165.0573 1.776512 +166.0651 30.850914 +167.0729 12.894954 +168.0683 0.469108 +168.0808 0.376297 +169.0648 4.087087 +170.0601 0.334678 +179.0604 1.752477 +181.076 0.795281 +182.0839 0.774451 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 5.772368 +66.0463 1.072635 +77.0386 1.071918 +92.0495 15.779469 +93.0572 100 +95.049 0.420941 +105.0447 0.330981 +110.06 0.107426 +115.0542 0.996803 +128.062 1.691335 +130.0651 0.248218 +141.0699 0.165455 +143.073 0.20276 +143.0856 0.115172 +151.0543 0.15392 +152.062 7.801695 +153.0698 1.708358 +154.0651 0.680765 +154.0778 0.107426 +155.0604 0.331592 +155.0729 0.244624 +167.073 0.226397 +168.0808 1.742591 +169.0648 0.422553 +169.0886 2.302386 +170.0964 2.477118 +179.0603 0.301883 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 100 +66.0338 0.508881 +66.0463 0.302145 +75.023 0.725024 +90.0339 0.49383 +92.0495 91.801678 +93.0573 26.606539 +128.0262 12.648689 +139.0058 0.531422 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +65.0134 16.68858 +67.029 16.151162 +77.0135 4.122299 +82.04 2.672479 +92.0243 74.102526 +94.04 8.486065 +109.0509 7.080733 +112.0505 0.476272 +119.0352 100 +136.0618 5.535491 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +69.0574 0.230892 +86.06 0.170316 +128.0621 5.272746 +131.0485 0.193566 +139.0542 0.434842 +141.0699 0.947758 +151.0542 7.453768 +152.0621 11.170904 +153.0699 3.462328 +155.0604 0.652687 +165.0699 21.027049 +166.0777 8.57605 +167.073 0.960927 +167.0856 6.515394 +169.0648 12.24593 +176.0621 56.625694 +177.0699 33.741787 +178.0777 33.344847 +179.0604 6.489541 +179.0729 0.452703 +181.0648 4.859247 +191.073 0.428999 +192.0808 5.305472 +193.0886 100 +194.0964 4.007969 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9791 4.929222 +68.0242 76.33241 +71.0603 19.407003 +79.0058 36.362169 +85.0509 0.172791 +90.0105 0.751477 +96.0556 30.829511 +101.0257 0.149487 +103.029 0.142779 +104.001 100 +107.0371 0.189871 +108.0082 0.162695 +110.0461 6.528271 +126.0658 0.150732 +128.0567 0.302153 +130.9758 0.212782 +131.0817 0.14783 +132.0323 16.514508 +138.0774 4.821011 +146.0228 14.930376 +159.0303 0.17349 +174.054 8.480048 +188.0201 0.149979 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 100 +66.0338 0.787784 +66.0463 1.746885 +67.0415 0.352205 +75.0229 5.590381 +83.0492 0.451905 +84.984 0.465412 +91.0418 0.631432 +92.0495 33.069103 +93.0573 18.22063 +128.0261 0.962065 +139.0058 0.56171 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0385 92.132381 +66.0464 43.383009 +67.0416 6.959866 +67.0542 31.471168 +68.0494 1.326235 +69.0573 0.64688 +77.0386 5.603563 +78.0339 6.063013 +79.0543 13.62215 +80.0495 13.241541 +81.0574 1.084573 +81.07 1.32234 +83.0491 0.454513 +89.0387 1.407867 +91.0543 2.214715 +92.0495 71.631292 +93.0573 72.511937 +95.0492 2.080123 +96.0444 5.844535 +105.0448 2.220112 +106.0652 62.919443 +107.073 100 +108.0808 71.830804 +110.0601 20.612114 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0384 5.276191 +66.0463 14.719122 +74.0151 17.512399 +75.0229 100 +76.0307 3.920403 +78.0338 1.494655 +84.9839 17.838754 +92.0494 10.811084 +93.0572 44.765404 +110.9995 4.036871 +127.0181 0.715314 +139.0057 12.571692 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0229 0.681912 +65.0385 100 +66.0338 2.239732 +66.0464 4.211153 +70.0057 0.58329 +74.0151 2.523816 +75.023 17.282985 +76.0307 0.650646 +84.984 1.989049 +91.0417 1.592241 +92.0495 13.412045 +93.0573 11.550844 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +62.0152 0.267131 +63.023 5.043429 +64.0309 1.241339 +65.0387 6.847766 +66.0465 2.326728 +74.0153 0.195419 +75.0232 0.928976 +77.0388 2.491178 +78.0467 0.601656 +87.0233 0.167737 +88.0186 0.152663 +88.0311 1.019881 +89.0389 89.488175 +90.0466 41.694857 +91.0545 5.276474 +94.0416 0.303641 +95.0494 1.071222 +99.0231 0.180798 +102.0467 3.857244 +103.0545 0.152789 +104.0497 0.288988 +105.0451 0.773859 +113.039 0.732831 +114.0342 1.89817 +114.0468 0.249203 +115.042 1.970462 +115.0546 22.012278 +116.0498 4.768777 +117.0576 23.819564 +125.0389 0.53895 +126.0468 6.050691 +127.0546 1.064038 +128.0624 9.035166 +129.0451 0.510562 +133.0527 0.275 +134.0604 0.249087 +137.0391 0.176163 +138.0469 0.175405 +139.0546 15.423543 +140.0499 1.884265 +140.0624 0.995938 +141.0577 0.264013 +141.0702 2.041974 +145.0652 0.192364 +146.0602 0.125118 +150.0469 8.414371 +151.0547 5.090704 +152.0625 30.787581 +153.0576 0.408428 +154.0655 0.605543 +155.0608 1.184289 +163.0547 8.563368 +164.0625 12.306534 +165.0703 100 +166.0656 3.188363 +166.0781 0.709804 +167.0734 1.696083 +168.0574 5.666753 +169.0652 7.041773 +170.0604 0.184348 +174.0467 0.260116 +175.0547 0.258947 +176.0625 2.702397 +177.0578 1.599132 +177.0706 0.173277 +178.0657 0.858602 +179.0609 3.593684 +190.0657 6.043929 +191.0735 13.018761 +192.0813 4.447925 +193.0652 0.181219 +193.0891 1.818336 +204.0558 0.136494 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 9.840289 +66.0464 0.307707 +67.0542 15.197289 +79.0543 1.444511 +80.0496 0.710824 +81.07 0.822714 +91.0543 0.433828 +92.0496 6.271508 +93.0574 8.431193 +96.0445 0.125698 +106.0653 0.91474 +107.0731 11.847379 +108.0808 100 +110.06 7.701281 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +65.0134 3.110715 +67.0291 6.156095 +77.0135 0.822902 +82.04 1.696156 +92.0244 27.705429 +94.04 9.8061 +109.051 8.237679 +112.0506 0.576514 +119.0353 100 +136.0618 23.264951 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9791 22.34207 +68.0242 100 +71.0603 5.315885 +79.0057 20.491128 +90.9805 0.395326 +96.0556 1.789765 +104.001 44.912567 +119.08 0.355602 +129.079 0.390635 +131.0011 0.392664 +149.992 0.364227 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 7.147759 +66.0463 3.722213 +77.0386 1.310969 +92.0495 10.151263 +93.0572 100 +95.049 0.566333 +105.0447 0.529446 +115.0542 1.102426 +127.0542 0.161146 +128.062 1.522092 +130.0651 0.19597 +140.0493 0.12991 +141.0698 0.256242 +143.0729 0.204241 +151.0542 0.235604 +152.062 8.026949 +153.0698 0.58308 +154.0651 0.92162 +155.0603 0.569334 +155.073 0.123506 +167.0729 0.687942 +168.0807 2.338087 +169.0648 0.441213 +169.0885 1.436616 +170.0964 0.292659 +179.0603 0.335627 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +65.0134 1.034578 +67.0291 3.2265 +77.0135 0.367175 +82.0401 1.248945 +92.0244 13.835306 +94.0401 12.197663 +109.051 8.516002 +112.0507 0.582634 +119.0353 100 +136.0619 53.048065 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +151.0538 0.295118 +152.0615 12.806346 +153.0693 11.488094 +155.0598 0.240165 +169.0642 0.930469 +178.0645 0.350468 +179.0598 0.569067 +179.0723 0.240606 +180.0799 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +94.0401 0.107756 +119.0354 0.479071 +136.0617 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9791 2.871761 +68.0243 71.865514 +71.0603 21.915098 +79.0058 45.685757 +90.0105 1.514889 +96.0556 56.162673 +97.1082 0.157256 +104.001 100 +107.0371 0.339884 +110.0461 9.41206 +127.0052 0.254361 +128.0567 0.492308 +132.0323 42.978334 +138.0774 12.969057 +145.0632 0.180247 +146.0228 38.410485 +148.0143 0.179781 +172.0387 0.356523 +174.0541 48.257255 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +116.0248 0.875112 +126.0104 44.303967 +127.0182 100 +134.0354 2.098374 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0387 0.379179 +92.0498 6.791532 +93.0576 1.347464 +107.0607 1.593764 +117.0452 0.133615 +133.064 0.162038 +134.0715 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +137.1325 2.166222 +154.1589 100 +171.1855 43.203653 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +91.0545 0.598995 +116.0498 8.382828 +117.0577 0.214132 +134.0604 0.839691 +152.0625 0.376305 +165.0704 2.311104 +166.0782 0.584094 +167.0859 100 +177.0703 2.349533 +178.0782 4.489523 +179.0734 0.370153 +194.0969 25.454701 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +137.1325 2.537955 +154.1588 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +67.0541 9.924805 +69.0698 7.078112 +70.065 0.326399 +71.0854 1.093421 +72.0807 0.321617 +79.0542 5.564899 +81.0698 71.606037 +82.1339 0.112154 +83.0854 0.572372 +84.0807 0.137607 +91.0541 0.174563 +93.0698 2.82928 +95.0854 100 +98.0963 0.243057 +107.0854 0.56274 +108.0933 0.367771 +109.1011 6.534932 +112.1119 0.263071 +119.0477 0.100139 +122.109 0.240013 +137.1323 30.993156 +154.1588 30.356235 +171.1855 0.23688 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +94.04 25.326184 +119.0352 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +104.0494 100 +131.0599 4.411975 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +91.0545 0.637429 +116.0498 8.485865 +117.0576 0.267107 +127.005 0.146916 +134.0604 0.748342 +152.0625 0.260257 +153.0701 0.108584 +165.0704 2.55374 +166.0782 0.656571 +167.0859 100 +177.0703 2.428767 +178.0781 4.210839 +179.0734 0.231402 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +193.0894 0.333872 +194.0968 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +90.0468 0.102409 +91.0546 5.097335 +116.0499 4.822873 +117.0577 3.946933 +134.0606 3.378608 +144.0563 0.155127 +152.0626 4.562289 +165.0706 5.378302 +166.0784 2.196296 +167.0861 43.122196 +168.0814 0.137784 +169.0653 0.131158 +176.0628 0.209761 +177.0706 2.045689 +178.0784 1.08715 +179.0736 0.492688 +192.0817 0.2885 +193.0894 24.734116 +194.0968 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +106.0651 0.293864 +107.0729 12.265669 +170.9676 100 +185.9911 15.454503 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +104.0494 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0385 0.300422 +92.0494 2.569704 +104.0494 0.142641 +105.0573 0.290092 +106.0651 1.140973 +107.0729 3.288826 +110.06 3.04222 +170.9676 100 +185.9912 11.863801 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0446 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +94.0414 0.201251 +104.0622 0.138537 +106.0651 0.324683 +112.0756 0.159129 +118.0651 0.217047 +120.0808 0.286075 +121.0886 11.661488 +124.0756 0.355658 +172.9597 0.203865 +183.9757 1.178789 +184.9834 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +131.0602 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +94.04 21.190821 +119.0352 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +78.0098 9.845135 +94.04 31.364671 +119.0352 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +92.0245 0.236716 +94.0401 4.299879 +109.051 1.575677 +112.0507 0.212527 +119.0353 20.822506 +136.0618 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +156.0624 0.284882 +159.0418 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +154.0645 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +180.0801 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +81.0697 48.037519 +154.0644 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +104.0494 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0386 6.220501 +95.0491 3.431981 +104.0495 22.783893 +105.0447 2.71176 +131.0602 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +153.0695 55.77401 +165.0694 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +180.08 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +152.0616 1.261409 +153.0694 2.250931 +180.08 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 1.184589 +92.0495 21.870089 +93.0573 30.28502 +110.06 0.133133 +115.0542 0.113248 +128.0621 0.392881 +129.0699 0.115805 +142.0652 0.174998 +143.0855 0.993587 +152.0621 0.508631 +153.0699 3.443762 +154.0651 0.137615 +155.073 0.580663 +168.0809 0.22031 +169.0886 1.350219 +170.0963 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 3.585082 +77.0386 0.375584 +92.0495 46.267484 +93.0572 100 +95.049 0.270557 +104.0495 0.100993 +105.0447 0.2115 +110.06 0.395916 +115.0542 0.723946 +128.0621 1.787094 +129.0698 0.172645 +130.0652 0.174882 +142.0651 0.396708 +143.0855 1.654577 +152.062 4.242256 +153.0699 8.345252 +154.0651 0.533045 +154.0777 0.149778 +155.0603 0.157429 +155.0729 1.483215 +168.0808 0.894901 +169.0886 3.965107 +170.0964 68.464576 +179.0603 0.160425 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0542 0.304487 +93.0572 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0446 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +168.081 1.196726 +184.0998 1.545603 +185.1073 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0446 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0573 27.379336 +108.0807 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0542 0.368891 +93.0572 100 +114.0783 0.124694 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0542 0.269717 +93.0572 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0542 0.312601 +93.0572 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0573 6.952538 +108.0806 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +86.022 7.006436 +104.0494 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0446 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +116.0496 0.125259 +128.0622 0.392306 +153.07 0.314818 +165.07 0.980239 +166.0654 0.149399 +166.0778 0.245781 +167.0856 22.85125 +177.07 23.994375 +178.0778 18.036367 +181.0649 0.173018 +193.0886 0.240054 +194.0964 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.0621 1.535833 +153.0699 1.272767 +165.0699 3.610655 +166.0652 0.482933 +166.0776 0.611304 +167.0855 94.3031 +177.0699 100 +178.0777 71.773729 +181.0648 0.914061 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0256 0.139169 +167.0853 0.980592 +177.0697 0.912843 +178.0776 0.210723 +179.0728 2.052198 +194.0961 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +193.0888 0.551115 +194.0962 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.0622 0.751247 +152.0622 0.138199 +153.07 3.284017 +165.07 0.316999 +166.0651 0.154175 +167.0856 7.930815 +175.0419 0.107328 +177.07 17.005491 +178.0778 8.462841 +181.0649 5.108614 +193.0888 25.183046 +194.0964 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +72.0191 8.372187 +167.0727 12.908973 +167.0853 47.464712 +177.0695 44.497382 +178.0775 15.770554 +179.0727 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +193.0888 0.173362 +194.0959 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +116.0494 11.28926 +167.0728 10.675648 +167.0853 33.747089 +177.0697 43.99943 +178.0775 15.099187 +179.0727 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +90.0083 0.177321 +128.0621 4.006016 +139.0542 0.212806 +151.0543 2.082973 +152.0621 6.965146 +153.0699 6.274881 +165.0699 8.368805 +166.0652 0.34309 +166.0777 3.620475 +167.0856 13.994745 +169.0649 3.696381 +175.0541 0.149455 +176.0621 26.63878 +177.0699 52.329609 +178.0777 30.527844 +179.0604 1.394513 +179.073 0.213507 +181.0648 9.939236 +192.0809 1.494149 +193.0886 100 +194.0964 19.574499 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +177.07 0.104 +179.0729 0.157744 +194.096 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +139.0057 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +76.0755 12.897733 +116.0009 10.417819 +124.0874 13.255687 +167.0728 13.832084 +167.0854 54.886696 +177.0696 63.45017 +178.0774 27.632854 +179.0727 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +139.0056 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0541 78.748491 +230.1167 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +193.0887 0.333859 +194.0959 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0386 0.134874 +90.0464 0.150294 +91.0542 1.263695 +116.0495 1.38362 +117.0573 1.431887 +128.0495 0.193522 +128.0621 0.192825 +134.06 0.419272 +151.0542 0.241951 +152.062 3.551871 +153.0697 0.1334 +165.0699 2.948892 +166.0651 0.465843 +166.0777 1.148278 +167.0729 5.135388 +167.0855 3.059442 +168.0807 0.66047 +169.0648 0.403156 +176.0621 1.413114 +177.0574 0.176856 +177.0699 2.464456 +178.0651 2.462559 +178.0778 1.543929 +179.0729 39.612724 +183.0679 0.143026 +191.0731 0.355288 +192.0808 7.041301 +193.0884 67.764885 +194.0961 100 +196.0755 0.416061 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0401 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0715 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +146.0229 0.121236 +174.054 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0497 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +116.0248 0.487763 +117.9821 0.418635 +118.0168 0.254342 +126.0105 18.996076 +127.0183 37.159867 +130.9778 0.306243 +134.0353 0.697815 +161.9871 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +101.0024 0.666239 +103.0541 1.4112 +115.0542 1.584318 +116.0619 2.072186 +117.0698 100 +127.0183 0.664672 +127.0541 2.926889 +128.0619 2.895898 +144.0807 70.565384 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +143.0731 0.132881 +144.0805 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0498 0.899955 +93.0576 0.157827 +107.0607 0.215989 +134.0715 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +67.0542 0.184209 +77.0385 100 +81.0335 1.670869 +94.0413 1.001632 +95.0491 55.714007 +105.0447 48.950551 +106.0416 0.166385 +115.0541 0.340473 +117.0572 0.11029 +128.0619 0.594827 +129.0698 0.168065 +130.065 0.118187 +139.0542 0.360688 +140.0493 0.729623 +152.0618 0.368611 +153.0698 0.521231 +154.0649 0.156484 +154.0776 0.257701 +155.0603 0.204863 +166.0651 0.694079 +167.0727 0.300535 +168.0681 0.259666 +181.0759 1.673402 +182.0838 0.165261 +183.0916 0.136218 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.0227 46.047429 +76.0179 10.123527 +77.0383 100 +78.0336 2.636676 +81.0333 1.452828 +91.0413 0.810194 +95.0488 62.221939 +96.0441 0.998581 +102.0335 59.753231 +105.0443 50.892448 +115.0411 1.112482 +115.0538 1.235405 +120.044 9.422349 +125.0382 1.653765 +126.0459 6.961918 +127.0537 8.5395 +128.049 7.675917 +129.0443 22.651112 +130.0395 77.334642 +131.0599 1.396589 +140.0489 1.549022 +142.0521 2.607844 +145.0643 3.199531 +146.0594 2.092001 +152.0488 3.949213 +152.0614 3.168258 +153.0441 3.764015 +153.0567 12.378137 +154.0645 14.270015 +155.0598 22.355336 +179.0596 42.808008 +180.055 1.784897 +180.0674 26.476995 +181.0752 42.848237 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0401 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.0229 0.623512 +76.0183 0.205353 +76.0307 0.17973 +77.0385 100 +78.0337 4.141774 +81.0335 1.475093 +91.0416 0.955745 +94.0034 0.106158 +94.0413 1.115599 +95.0491 54.40667 +96.0443 1.553482 +102.0338 1.456265 +103.0417 0.311308 +104.0494 37.60566 +105.0446 49.707943 +106.0416 0.161696 +120.0443 0.360897 +129.0447 0.521596 +130.0399 2.92431 +131.0603 36.739949 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +64.0054 0.15755 +65.0134 51.318206 +66.0212 0.816524 +67.029 25.299533 +77.0135 10.139976 +82.04 1.886353 +83.0241 0.279167 +92.0244 100 +94.04 5.299177 +109.0509 3.958452 +112.0505 0.256369 +119.0353 61.852816 +136.0619 0.781149 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +65.0384 1.235507 +67.0541 33.723713 +69.0698 10.927289 +70.065 0.599655 +77.0385 0.920614 +79.0542 24.734477 +80.062 0.717686 +81.0698 88.218694 +83.0855 0.396834 +91.0542 2.178637 +93.0698 12.816376 +95.0854 100 +105.0446 0.470726 +107.0854 2.045748 +108.0932 0.562987 +109.101 4.206134 +122.1088 0.20094 +137.1323 3.795218 +149.1758 0.184826 +154.1588 1.858565 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +67.0541 0.472353 +75.0229 0.239648 +77.0385 100 +78.0463 0.351212 +81.0334 0.975243 +89.0385 0.29383 +92.0259 0.169205 +94.0413 0.517474 +95.049 48.976822 +105.0446 43.466124 +106.0416 0.224548 +113.0384 0.249664 +115.0542 0.700747 +127.054 0.253071 +128.0619 1.001701 +139.0541 0.800179 +140.0493 1.272609 +152.0618 2.010423 +153.0697 0.315384 +154.0649 0.663808 +155.0603 0.577541 +181.0759 0.7699 +182.06 0.144863 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0384 100 +66.0336 0.659737 +74.0151 0.295093 +75.0229 0.919247 +76.0307 3.429639 +77.0386 1.126091 +79.0542 0.469188 +83.0491 0.612346 +89.0384 0.360669 +90.0338 0.498394 +91.0417 0.874217 +92.0494 44.917201 +95.0491 0.656037 +104.0493 0.366691 +105.0447 0.9862 +106.065 3.4912 +109.0644 0.236365 +110.06 16.716754 +124.9581 0.280844 +130.9128 0.374052 +170.9676 25.168634 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0401 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +65.0385 0.162535 +89.0385 0.950239 +90.0464 1.113127 +91.0542 2.524604 +115.0542 0.347764 +116.0494 2.215928 +117.0572 3.733194 +118.065 0.168024 +128.0494 0.375699 +128.062 0.374734 +129.0573 0.10567 +134.06 0.42233 +139.0541 0.229092 +140.0495 0.19685 +141.0699 0.242537 +146.06 0.171798 +151.0542 0.881614 +152.062 9.076934 +153.0572 0.53078 +153.0699 0.303963 +154.065 0.208273 +155.0603 0.105699 +155.0728 0.13382 +165.0698 8.677681 +166.0651 1.26227 +166.0776 2.279361 +167.0729 13.50231 +167.0854 2.134987 +168.0807 0.821259 +169.0647 1.629959 +176.062 2.473364 +177.0573 0.888642 +177.0699 1.796696 +178.0651 10.892084 +178.0776 1.966428 +179.0728 59.714235 +180.0807 0.130379 +183.0677 0.248556 +190.0651 0.160328 +191.073 2.847074 +192.0807 28.859981 +193.0883 100 +194.0961 48.490127 +196.0754 0.449266 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0401 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +65.0384 6.014999 +66.0463 2.210752 +67.0541 72.08696 +69.0698 7.830557 +70.065 1.965779 +77.0385 6.08928 +79.0542 66.363515 +80.062 3.756803 +81.0698 100 +91.0541 15.071539 +93.0698 29.744565 +95.049 4.610518 +95.0854 71.017125 +105.0446 4.661652 +105.0697 1.055731 +107.0854 4.239299 +108.0069 0.569595 +109.1011 0.783091 +115.0975 0.605829 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0401 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +63.0228 1.653312 +64.0307 0.209623 +65.0385 2.314949 +66.0463 0.254179 +74.0151 0.326796 +75.0229 2.056808 +76.0307 0.598015 +77.0386 5.107838 +78.0464 1.240822 +87.023 0.412415 +88.0308 0.379464 +89.0386 27.617064 +90.0464 9.252254 +91.0542 3.684449 +93.0574 0.450973 +95.0491 2.314301 +98.0151 0.37185 +99.023 0.828059 +100.0308 0.595654 +101.026 0.155606 +101.0386 0.297901 +102.0464 6.717463 +103.0417 0.200515 +103.0542 0.391381 +105.0448 1.915989 +113.0386 3.960314 +114.0339 0.604239 +114.0464 0.639635 +115.0542 17.418174 +116.0495 3.071019 +116.0622 0.330584 +117.0573 3.825254 +119.0492 0.348118 +124.0308 0.357461 +125.0386 2.62097 +126.0464 14.806417 +127.0417 3.581346 +127.0542 1.596419 +128.0495 8.037108 +128.0621 3.882597 +129.0447 4.266203 +129.0573 2.109437 +130.04 0.502093 +130.0652 0.126983 +132.057 0.315736 +137.0386 0.827454 +138.034 0.169173 +138.0464 0.660043 +139.0542 33.295622 +140.0495 20.740933 +140.062 3.356629 +141.0572 0.581502 +141.0699 0.604177 +142.0652 0.365294 +143.0492 0.518303 +145.0648 0.628059 +146.06 2.467656 +149.0385 0.735777 +150.0464 20.158084 +151.0417 1.007177 +151.0542 15.846706 +152.0495 4.801061 +152.062 24.1324 +153.0448 0.533127 +153.0573 7.965925 +153.0698 0.550694 +154.0651 0.872199 +155.0604 3.274567 +163.0543 13.74323 +164.0496 4.371038 +164.0621 12.989123 +165.0699 59.819954 +166.0651 27.692319 +167.0729 14.612374 +168.0569 6.501662 +169.0647 22.513067 +170.06 3.987907 +174.0465 0.282187 +175.0417 0.271519 +176.0495 0.622371 +176.0621 3.111322 +177.0573 25.559172 +178.0651 30.871389 +179.0603 13.209752 +179.0729 3.139783 +180.0556 0.723216 +183.0679 0.592797 +184.0758 0.531929 +189.0575 0.748187 +190.0651 41.059668 +191.0729 100 +192.0807 25.316833 +193.0522 0.286928 +193.0885 3.373897 +196.0757 0.307183 +204.0556 1.324818 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0385 10.48383 +91.0417 0.126696 +92.0494 25.942515 +104.0495 0.381067 +105.0572 0.207725 +106.0651 3.361865 +107.0729 1.831027 +110.06 18.697755 +170.9676 100 +185.9912 1.644461 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 0.519631 +66.0463 1.165626 +67.0541 0.958058 +77.0385 100 +81.0334 1.334393 +92.0494 0.117725 +93.0573 4.880246 +94.065 65.255877 +96.0442 0.112886 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 10.026727 +66.0463 16.034477 +67.0416 0.341005 +77.0386 2.204708 +78.0339 0.682723 +89.0386 0.208669 +91.0543 0.229127 +92.0495 11.860498 +93.0573 100 +94.0412 0.124871 +95.0491 0.911522 +96.0445 0.129943 +105.0447 0.912419 +115.0542 1.227353 +116.0496 0.110881 +126.0464 0.332429 +127.0542 0.361078 +128.062 1.456039 +130.0649 0.118246 +140.0496 0.16459 +141.0698 0.496121 +150.0464 0.320048 +151.0542 0.609039 +152.062 8.342458 +153.0698 0.156897 +154.0651 0.837639 +155.0604 0.654286 +166.0652 0.185219 +167.0729 2.447355 +168.0807 1.540449 +169.0648 0.825345 +169.0885 0.270641 +179.0604 0.398903 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +65.0385 4.715132 +75.0229 2.751502 +76.0307 8.447553 +77.0386 11.426391 +78.0464 6.696691 +79.0417 0.483176 +79.0542 7.269824 +80.0495 0.75327 +81.0335 0.420157 +91.0417 2.142109 +91.0543 1.711957 +94.0413 1.744811 +94.0652 0.485641 +95.0491 7.204653 +96.0444 0.719027 +104.0495 55.724378 +105.0447 6.877636 +105.0573 52.62282 +106.0651 5.286158 +108.0442 0.360903 +108.0557 0.261175 +118.0651 0.770213 +120.0807 1.104895 +124.0756 0.637586 +130.9245 0.531449 +130.9493 0.559821 +154.949 2.75204 +155.9568 1.021437 +156.9646 0.303038 +172.9597 3.173766 +182.9552 23.761761 +183.9756 100 +184.9834 7.491152 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0386 53.988138 +78.0338 0.705999 +81.0335 0.711604 +91.0417 0.417232 +94.0414 0.456124 +95.0492 29.859111 +96.0444 0.542144 +102.034 0.161338 +104.0495 59.27393 +105.0447 25.358097 +129.0448 0.748465 +130.0401 1.325211 +131.0603 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +65.0259 0.238358 +65.0387 0.149413 +74.0151 0.241946 +75.0229 4.047868 +76.0182 1.060293 +76.0308 0.273178 +77.0385 100 +78.0338 6.492219 +81.0334 1.007583 +91.0417 0.890362 +94.0413 0.96076 +95.0491 51.885222 +96.0443 1.540345 +102.0338 1.989392 +103.0417 0.43189 +104.0494 14.464543 +105.0447 49.031293 +106.0418 0.237069 +120.0444 0.354922 +129.0446 0.394012 +130.0399 2.969204 +131.0603 9.255965 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +65.0385 10.235854 +75.0229 16.928177 +76.0307 45.415698 +77.0386 27.072669 +78.0464 15.059424 +79.0416 1.456168 +79.0542 5.519746 +80.0494 1.036795 +81.0336 0.711596 +84.0447 0.606074 +90.0339 0.74205 +91.0416 5.100275 +91.0542 2.219556 +94.0413 3.258776 +95.0491 13.811973 +96.0444 1.632201 +104.0495 100 +105.0447 15.832026 +105.0572 51.622114 +106.0651 2.978773 +128.9335 2.344961 +129.9731 0.561363 +130.9126 0.586677 +154.949 4.686042 +155.9567 1.108081 +172.9596 3.243064 +181.9351 0.635752 +182.9552 41.094425 +183.9756 55.190958 +184.9835 1.374214 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +65.0388 1.547654 +66.0466 0.279347 +77.0389 0.359011 +89.039 5.850553 +90.0468 6.073448 +91.0546 18.939431 +92.0499 0.135435 +95.0495 0.1441 +115.0422 0.142466 +115.0547 0.466397 +116.05 17.743484 +117.0578 36.437694 +128.05 0.106602 +128.0626 1.66729 +133.0528 0.294356 +134.0606 8.90056 +141.0704 1.792152 +144.0563 0.373729 +151.0549 1.177985 +152.0627 41.260354 +153.0706 0.224798 +154.0656 0.132403 +155.0609 0.14249 +165.0706 46.042884 +166.0783 15.742467 +167.0737 3.885685 +167.0861 37.361598 +168.0814 0.313929 +169.0654 2.041438 +176.0627 3.693604 +177.0706 2.894295 +178.0659 0.651332 +178.0784 2.083063 +179.0611 1.16949 +179.0737 2.359153 +191.0739 0.625178 +192.0816 10.677539 +193.0893 100 +194.097 24.45461 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +65.0384 0.64676 +67.0541 19.489637 +69.0698 9.430987 +70.065 0.483544 +71.0855 0.48179 +72.0806 0.183427 +77.0386 0.130585 +79.0542 10.507955 +81.0698 78.12084 +83.0855 0.648251 +84.0806 0.135739 +91.0542 0.498463 +93.0698 6.135712 +95.0854 100 +98.0962 0.212519 +105.0446 0.182983 +107.0854 1.209134 +108.0933 0.498933 +109.1011 5.998848 +122.1089 0.16193 +135.1166 0.155076 +137.1323 10.803622 +154.1589 8.72672 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 0.587558 +127.0542 0.428554 +128.0621 7.49922 +139.0542 1.080915 +140.0495 0.716401 +140.0621 0.573978 +141.0699 1.632641 +145.0647 0.438989 +150.0463 0.963699 +151.0542 15.450151 +152.062 18.828028 +153.0699 2.822911 +154.0655 0.382621 +155.0604 2.427187 +165.0699 60.169201 +166.0652 1.01778 +166.0777 14.550826 +167.073 1.585278 +167.0855 2.593958 +169.0648 26.26011 +175.0542 0.408399 +176.0621 100 +177.0699 22.273757 +178.0651 2.066675 +178.0777 38.843037 +179.0603 15.04099 +181.0648 1.930113 +191.073 1.835054 +192.0808 12.775571 +193.0886 90.759261 +194.0964 0.624534 +203.0603 0.366277 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 20.164891 +66.0463 41.722764 +67.0416 1.431841 +75.0229 0.333024 +76.0307 0.384289 +77.0386 4.712113 +78.0338 4.590555 +78.0464 0.277303 +89.0386 0.656116 +91.0543 0.298651 +92.0495 32.184715 +93.0573 100 +95.0491 2.255892 +96.0444 0.591485 +102.0464 1.43608 +103.0543 0.291937 +104.024 0.194914 +105.0447 1.759853 +115.0542 2.65432 +126.0464 2.894621 +127.0543 0.725573 +128.0494 0.335004 +128.062 1.373182 +129.0447 0.506435 +139.0542 0.556463 +140.0494 0.26864 +141.0699 0.582018 +145.0647 0.30982 +150.0463 1.549934 +151.0542 1.593867 +152.062 7.267089 +154.0653 0.377792 +155.0603 1.118959 +166.0651 1.346265 +167.0729 4.15203 +168.0808 0.260689 +169.0647 2.528617 +179.0603 1.157353 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +95.0491 0.576376 +102.0464 0.55487 +105.0448 0.540113 +115.0542 3.304838 +125.0386 0.901884 +126.0464 1.62124 +127.0542 2.234914 +128.062 5.871693 +139.0543 3.838787 +140.0497 0.463179 +140.0619 1.220778 +141.0699 2.44601 +145.0648 0.692452 +150.0464 20.759884 +151.0542 14.16861 +152.062 22.677883 +153.0698 0.826209 +155.0603 4.840686 +164.0621 1.624255 +165.0699 100 +166.0651 1.146363 +166.0776 4.778104 +167.0729 0.985567 +168.057 0.550326 +169.0648 21.2389 +174.0464 1.080407 +175.0542 1.463413 +176.062 82.233123 +177.0573 1.339194 +177.0698 7.442229 +178.0651 1.441907 +178.0776 13.184528 +179.0603 13.133689 +190.0651 1.088145 +191.0729 5.498945 +192.0808 6.380178 +193.0648 1.290469 +193.0885 14.292919 +203.0604 1.260865 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9791 9.902276 +68.0242 93.648476 +71.0603 17.226092 +79.0057 35.002809 +90.0105 0.300738 +96.0556 16.254415 +104.0009 100 +110.0461 4.181463 +130.9678 0.392016 +131.1494 0.253802 +132.0322 5.580611 +138.0773 1.172168 +146.0227 5.633228 +163.0851 0.375347 +174.0436 0.352117 +174.054 1.264969 +243.0995 0.229184 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0386 20.275713 +81.0335 0.232764 +91.0417 0.108009 +94.0414 0.157577 +95.0491 11.203357 +96.0445 0.134234 +104.0495 40.664342 +105.0447 8.962916 +129.0449 0.331762 +130.0401 0.260679 +131.0603 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +63.0231 1.131189 +64.0309 0.142057 +65.0388 5.420344 +66.0466 2.227806 +68.0259 0.100214 +77.0389 1.090904 +81.0339 0.131306 +88.0311 0.354289 +89.0389 46.082001 +90.0467 39.260752 +91.0545 8.730755 +92.0498 0.13053 +94.0417 0.270721 +95.0496 0.3669 +102.0469 0.425998 +105.0451 0.368917 +108.0574 0.137809 +114.0343 0.59766 +115.0421 2.580781 +115.0547 8.674323 +116.0499 8.429853 +117.0577 41.698827 +125.0391 0.167105 +126.0469 0.807874 +127.0548 0.376219 +128.0625 8.139876 +130.0656 0.173157 +133.0528 0.797043 +134.0605 1.141537 +139.0547 3.6986 +140.0499 0.346298 +140.0626 0.552074 +141.0704 4.019305 +145.0654 0.130277 +150.047 1.966943 +151.0548 2.857277 +152.0626 43.412739 +153.0579 0.309471 +153.0704 0.223379 +154.0656 0.514337 +155.0609 0.947803 +163.0549 0.739646 +164.0627 2.889199 +165.0704 100 +166.0657 2.136263 +166.0782 5.192171 +167.0735 4.970889 +167.086 1.097621 +168.0575 1.183713 +169.0653 4.204867 +175.0547 0.141503 +176.0627 4.067082 +177.058 0.830991 +177.0706 0.340159 +178.0658 1.901294 +178.0784 0.505349 +179.061 1.881262 +179.0736 0.506394 +190.0659 2.006405 +191.0736 9.873163 +192.0815 16.264008 +193.0893 19.537923 +194.097 0.147864 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +63.023 1.198135 +64.0183 0.184923 +65.0387 100 +66.0465 4.220171 +67.0417 0.288782 +77.0388 0.131021 +78.0341 0.544767 +79.0419 0.897834 +80.0497 33.584053 +83.0494 0.230108 +90.0341 3.516918 +91.0419 1.570115 +92.0497 44.056244 +93.0575 27.387265 +96.0447 0.185369 +97.0525 0.172937 +105.045 4.37091 +106.0528 3.402352 +107.0606 6.494236 +110.0603 0.501328 +116.0373 0.108113 +117.045 0.724135 +118.0528 0.53268 +133.0638 4.828857 +134.0716 6.405159 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +61.9791 38.684669 +68.0242 100 +79.0057 11.295761 +99.1168 0.608119 +104.001 12.350271 +128.0498 0.640251 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +91.0539 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +91.0542 0.19231 +116.0495 0.269417 +117.0573 0.238986 +134.06 0.111094 +152.062 0.616615 +165.0699 0.482578 +166.0651 0.15741 +166.0778 0.241661 +167.0729 0.806337 +167.0855 1.473291 +168.0807 0.108288 +176.0621 0.227759 +177.0699 1.337529 +178.0652 0.266312 +178.0777 0.460166 +179.0729 10.465614 +192.0809 0.814393 +193.0886 18.066641 +194.0959 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0752 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 +136.1116 7.172441 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +121.0886 0.5144 +124.0756 0.148937 +184.9834 5.645562 +198.9991 0.187834 +200.0067 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 +121.0883 3.011015 +136.1116 2.872831 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.0646 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +86.0965 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +72.0444 0.159616 +77.0386 0.251203 +78.0464 0.131415 +79.0542 1.215955 +81.0336 0.208089 +82.0653 0.255489 +84.0808 0.477705 +91.0543 0.209517 +93.0573 0.123449 +94.0414 0.189425 +94.0651 0.467275 +96.0446 0.145953 +96.0808 0.301962 +98.0601 0.141917 +104.0495 0.96393 +104.0623 0.148579 +105.0448 0.156008 +105.0573 2.757179 +106.0651 6.09717 +108.0574 0.107607 +112.0756 0.396049 +118.0652 1.758868 +119.0606 0.119127 +119.073 0.324733 +120.0808 1.332849 +121.0886 1.951972 +122.06 0.709173 +123.0679 0.118663 +124.0757 1.303005 +138.0082 0.108554 +155.9569 0.624052 +171.9765 0.121038 +182.9555 0.171833 +183.9756 100 +184.9834 90.46309 +200.0069 4.214728 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.0645 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +106.0648 0.68832 +107.0726 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +156.0624 0.298979 +159.0418 100 +176.0685 22.270879 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +156.0624 0.292005 +159.0418 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +103.0539 0.246238 +130.0646 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0383 0.188262 +95.0488 0.118848 +103.0538 12.016585 +105.0443 0.136325 +115.0539 0.173761 +128.0489 0.175646 +130.0646 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +75.0231 0.109304 +89.0388 0.155709 +90.0466 0.295995 +99.0232 0.131167 +109.045 53.52448 +119.0294 0.69234 +123.0356 0.195686 +133.0262 0.444365 +137.04 0.273643 +139.0356 7.487485 +147.0356 7.038064 +158.0342 0.130708 +159.0418 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +79.0541 0.430917 +94.041 0.204109 +94.0649 0.891993 +95.0489 0.814743 +105.0444 0.203008 +106.0648 6.046767 +107.0726 100 +120.0804 3.661493 +121.0883 0.392485 +122.0961 45.397318 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +91.0539 0.171678 +119.0599 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0539 100 +92.0491 23.710458 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +91.0539 3.377627 +119.0599 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +154.0645 0.216361 +181.0752 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0752 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +86.0966 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +91.0539 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0539 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0751 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.0384 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0384 0.564823 +95.0489 0.350643 +105.0444 0.268388 +154.0647 1.094854 +155.0599 0.124156 +179.0599 0.170371 +180.0677 0.542128 +181.0753 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0538 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0539 0.864574 +92.0491 0.825041 +118.0522 0.111092 +119.0599 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +167.0855 0.355588 +177.0699 0.30301 +179.0729 1.414982 +193.0886 2.693189 +194.0959 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +81.0697 36.364632 +115.0422 35.992261 +153.0693 56.414282 +154.0645 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0752 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0498 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0715 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 0.181365 +82.0413 0.155783 +103.0412 0.142735 +104.0494 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0715 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0387 2.395242 +80.0498 0.774347 +92.0498 24.157963 +93.0576 4.645284 +107.0607 5.798458 +110.0604 0.251697 +117.0451 0.456325 +133.064 0.893484 +134.0716 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +114.0101 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +116.0248 1.441373 +117.9821 1.227925 +119.0243 0.736755 +126.0105 45.094476 +127.0183 100 +130.0057 0.718436 +134.0353 1.751023 +161.987 0.998985 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0336 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +137.1324 2.181003 +154.1587 100 +171.1854 0.347998 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +137.1324 1.794811 +154.1588 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0336 8.041498 +114.0101 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +67.0541 1.437597 +69.0698 0.950137 +71.0855 0.696223 +79.0542 0.824418 +81.0699 20.084911 +95.0855 23.187964 +109.1011 1.386904 +137.1324 50.76479 +154.1588 100 +171.1855 18.773629 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +81.0699 0.290592 +95.0855 0.326525 +137.1324 3.011271 +154.159 32.036796 +171.1854 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +165.0692 0.157841 +180.08 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +67.0541 6.108574 +69.0698 5.005423 +71.0854 1.529836 +72.0807 0.241739 +79.0542 3.376197 +81.0698 67.791111 +83.0855 0.363218 +93.0698 0.791798 +95.0854 86.570621 +98.0963 0.263394 +107.0602 0.117535 +107.0854 0.247839 +108.0933 0.131336 +109.1011 5.926745 +112.1118 0.134764 +135.1169 0.137056 +137.1323 74.106974 +154.1588 100 +171.1854 4.848041 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +106.065 0.349603 +107.0729 12.239738 +130.9124 0.160314 +170.9676 100 +185.9911 0.25128 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +180.08 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0336 0.598958 +114.0101 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +106.0647 0.904743 +107.0726 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +106.0651 0.374407 +107.0729 13.007913 +130.9367 0.138025 +168.9393 0.196241 +170.9676 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0336 2.13688 +114.0101 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +105.0573 0.14778 +106.0651 0.36009 +107.0729 13.296342 +130.9361 0.1097 +168.9399 0.131758 +170.9676 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +92.0494 0.178831 +105.0573 0.300626 +106.0651 0.525712 +107.0729 4.840558 +110.06 0.282713 +170.9676 100 +185.9911 38.056685 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +107.0726 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +105.0572 0.11865 +107.0729 4.721336 +170.9677 69.23435 +185.9911 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0385 3.099651 +92.0495 10.77814 +104.0495 0.160845 +105.0573 0.263763 +106.0651 1.928408 +107.0729 2.166373 +110.06 9.602575 +170.9677 100 +185.9912 4.431239 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +95.0489 0.302578 +106.0649 0.266932 +107.0726 17.858876 +120.0804 0.52657 +122.096 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +107.0726 2.986766 +120.0803 0.152822 +122.096 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +86.0605 0.105127 +94.0413 0.16185 +104.0621 0.136049 +106.0651 0.234979 +118.0651 0.434515 +119.073 0.144763 +120.0808 0.166722 +121.0886 11.543759 +172.9596 0.244565 +183.9757 1.158203 +184.9834 100 +200.0069 66.967719 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 +136.1116 91.286664 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +94.0413 0.121529 +104.062 0.102865 +106.0651 0.295094 +112.0757 0.133481 +118.0651 0.332498 +119.0729 0.126747 +120.0808 0.256485 +121.0885 12.25792 +124.0756 0.310639 +172.9596 0.228697 +183.9756 1.340041 +184.9833 100 +200.0068 0.447724 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +94.0413 0.145567 +104.062 0.169443 +106.0652 0.311047 +112.0756 0.137977 +118.065 0.278121 +120.0807 0.23982 +121.0885 11.933088 +124.0756 0.460384 +149.9788 0.101602 +172.9596 0.194972 +183.9756 1.150929 +183.9889 0.108533 +184.9833 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +66.0463 0.194898 +77.0385 0.324291 +79.054 0.65707 +94.0411 0.461633 +94.0649 0.643977 +95.0489 0.442193 +106.0648 20.090479 +107.0726 100 +120.0804 4.149487 +121.0883 0.217483 +122.096 18.620861 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 +131.0119 2.115708 +136.1115 29.752047 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +93.0698 0.110774 +94.0413 0.16698 +106.0651 0.277017 +112.0758 0.130374 +118.0651 0.219637 +119.0729 0.107648 +120.0807 0.155856 +121.0885 12.287271 +124.0756 0.303563 +135.926 0.119195 +172.9596 0.261825 +183.9756 1.505124 +184.9833 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 +136.1115 12.559384 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +65.0384 0.496917 +66.0463 0.10674 +77.0386 0.370377 +89.0385 3.136793 +90.0464 3.976742 +91.0542 3.505755 +93.0573 0.18631 +95.0491 0.157419 +115.0417 0.113061 +115.0542 1.049197 +116.0494 2.371572 +117.0573 5.641872 +118.065 0.140071 +128.0494 0.975594 +128.062 1.115147 +129.0447 0.141784 +129.0573 0.463999 +134.06 0.310826 +139.0542 0.950089 +140.0494 0.96229 +140.062 0.269565 +141.0698 0.6859 +142.0651 0.189858 +146.0599 0.390442 +150.0463 0.19332 +151.0542 2.245996 +152.062 17.569126 +153.0572 2.588734 +153.0698 0.698172 +154.0651 0.688603 +155.0604 0.215151 +155.073 0.107172 +164.0496 0.105262 +164.0622 0.11806 +165.0698 19.712333 +166.0651 3.324574 +166.0776 2.84744 +167.0728 24.802239 +168.0571 0.110361 +168.0806 0.878979 +169.0647 3.512661 +170.0599 0.254034 +176.062 3.575348 +177.0573 2.408464 +177.0699 1.385761 +178.0651 28.90375 +178.0776 2.245235 +179.0728 62.712008 +180.0806 0.209064 +182.0598 0.178457 +183.0677 0.369627 +190.0653 0.649413 +191.0729 12.021037 +192.0806 67.416009 +193.0883 100 +194.0962 20.990523 +196.0754 1.058168 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +63.0228 0.39996 +65.0385 1.776502 +66.0463 0.456736 +75.0229 0.220398 +77.0386 2.134363 +78.0464 0.254268 +89.0386 16.700339 +90.0464 11.625906 +91.0542 4.575605 +93.0573 0.5004 +95.0491 0.781968 +102.0464 1.680791 +103.0543 0.277907 +105.0447 0.699883 +113.0385 0.249808 +114.0463 0.19871 +115.0542 7.570968 +116.0495 2.843782 +117.0573 8.012841 +125.0386 0.640807 +126.0464 4.063864 +127.0416 1.499426 +127.0542 0.721993 +128.0494 5.001618 +128.062 3.816335 +129.0447 1.318397 +129.0573 2.118419 +133.0522 0.195529 +137.0387 0.157668 +139.0542 10.72427 +140.0494 7.909609 +140.062 2.614838 +141.0698 1.14193 +142.0651 0.441588 +145.0647 0.286524 +146.06 1.358395 +149.0386 0.189527 +150.0464 4.890045 +151.0542 12.079081 +152.062 36.969127 +153.0572 10.308559 +153.0698 1.205641 +154.065 1.399195 +155.049 0.17573 +155.0603 1.921724 +163.0543 0.935414 +164.0495 2.030403 +164.0621 3.452779 +165.0698 65.597733 +166.0651 21.54689 +166.0776 1.520396 +167.0728 38.483617 +168.0568 1.754891 +168.0808 0.394841 +169.0647 17.83149 +170.0599 2.192995 +176.062 5.678601 +177.0572 15.298413 +178.065 64.67532 +179.0603 12.193121 +179.0728 27.722002 +180.0556 0.373119 +180.0807 0.266505 +184.0757 0.542242 +190.0651 12.666031 +191.0728 93.097466 +192.0806 100 +193.0884 35.940117 +194.0962 1.760167 +196.0755 1.149544 +204.0555 0.677637 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +86.0965 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +66.0462 0.52547 +77.0384 1.201883 +79.054 1.118391 +94.041 0.227194 +94.0648 0.495888 +95.0489 1.310706 +105.0445 0.749033 +106.0648 100 +107.0725 74.88517 +120.0804 3.172577 +121.0882 0.731562 +122.096 2.474955 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +65.0385 0.725402 +75.0229 0.146543 +75.9947 0.106942 +76.0307 0.315115 +77.0386 2.603511 +78.0464 0.681361 +79.0542 4.111339 +80.0495 0.152603 +81.0572 0.146045 +91.0417 0.176732 +91.0542 0.400727 +94.0413 0.342504 +94.0651 0.267962 +95.0491 1.313728 +96.0443 0.190417 +96.0807 0.23932 +104.0494 11.521826 +105.0447 1.417501 +105.0572 22.060713 +106.0651 5.913488 +118.0651 0.803591 +120.0807 1.46506 +121.0886 0.501498 +124.0756 0.513729 +130.9489 0.116446 +154.949 0.366228 +155.9569 0.698657 +156.9647 0.259213 +172.9596 0.647654 +182.9552 4.250293 +183.9755 100 +184.9833 18.462936 +200.007 0.225911 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 +121.0881 2.46873 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +67.0416 100 +80.0495 11.04534 +82.0651 27.959431 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +86.0965 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +65.0385 0.23324 +68.0494 0.140704 +77.0386 0.980241 +78.0464 0.259233 +79.0542 2.446028 +81.0334 0.168965 +82.0652 0.224551 +84.0808 0.244873 +91.0542 0.354451 +94.0412 0.233286 +94.0651 0.349424 +95.0491 0.383952 +96.0808 0.187233 +104.0495 3.504322 +105.0573 10.679219 +106.0651 5.460743 +118.0651 1.322676 +119.0729 0.179938 +120.0807 1.436653 +121.0886 0.794234 +122.06 0.415033 +124.0757 0.97336 +130.9125 0.119264 +131.0242 0.110406 +155.9569 0.531323 +156.9647 0.153287 +172.9599 0.136168 +182.9553 1.075628 +183.9755 100 +184.9833 36.196887 +200.0068 0.663829 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +63.0229 14.755783 +64.0308 0.653925 +65.0386 0.365744 +68.9947 0.366017 +69.0136 0.439951 +74.0152 1.793505 +75.0042 0.81417 +75.023 5.783835 +77.0023 5.191318 +81.0137 1.751282 +83.0293 100 +87.023 0.859947 +89.0387 56.129486 +90.0465 7.775781 +93.0136 12.945229 +98.0153 25.233626 +99.0231 51.600891 +101.0199 0.273494 +107.0293 4.700992 +108.0371 1.846787 +109.045 84.260807 +112.0122 0.576959 +113.0199 2.470642 +114.0278 0.919293 +119.0294 3.244726 +123.0355 0.580638 +125.0199 0.53081 +127.0357 0.338904 +130.0163 0.266362 +132.0184 2.100151 +133.0262 0.551188 +138.0278 3.152923 +139.0357 0.656634 +141.0261 6.341012 +147.0355 5.731248 +158.0341 0.606309 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +63.0229 2.530728 +64.0308 0.12569 +65.0386 0.149162 +66.0465 0.255147 +75.0042 0.234039 +75.0231 2.408784 +77.0023 5.112348 +81.0137 0.236393 +83.0293 33.222295 +89.0387 18.907942 +90.0465 7.89365 +93.0137 3.365884 +94.0415 0.119695 +95.0293 0.28815 +98.0153 2.818503 +99.0231 23.644738 +106.0653 0.1279 +107.0294 0.827451 +108.0372 0.768343 +109.045 100 +111.0242 0.136797 +113.0199 1.212266 +113.04 0.137585 +114.0277 0.247557 +117.0337 0.138315 +119.0294 5.677081 +123.0355 0.734004 +127.0356 0.2781 +131.0306 0.297816 +132.0183 0.590866 +133.0262 1.891611 +137.04 0.484324 +138.0278 1.580719 +139.0356 2.398494 +140.0434 0.12741 +141.0261 5.196389 +147.0355 11.909719 +158.0341 1.208557 +159.0419 2.892667 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0387 29.135232 +80.0498 11.469071 +90.0342 0.846588 +92.0497 100 +93.0575 21.939064 +105.0452 0.111064 +106.0528 0.182373 +107.0607 21.764676 +110.0604 1.833254 +117.0451 2.534149 +118.0529 0.327965 +133.0639 5.916435 +134.0716 98.644428 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0387 9.073087 +80.0498 3.139466 +90.0342 0.333936 +92.0497 54.044151 +93.0575 10.775051 +107.0607 12.027261 +110.0603 0.811756 +117.0451 1.218007 +118.053 0.112401 +133.0639 2.570884 +134.0716 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +63.023 0.304755 +65.0387 83.37932 +66.0465 1.40953 +79.0419 0.149558 +80.0497 30.66348 +90.0341 3.275431 +91.042 0.31356 +92.0497 100 +93.0575 33.481607 +105.045 1.458657 +106.0528 1.589182 +107.0606 18.996607 +108.0448 0.259233 +110.0603 1.441578 +117.045 2.253634 +118.0529 0.830365 +133.0638 8.750453 +134.0716 34.254164 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0383 8.678516 +95.0488 6.153892 +102.046 1.347136 +103.0538 74.54063 +105.0443 5.061566 +115.0538 0.318046 +128.049 1.503837 +130.0646 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0385 28.205326 +68.0495 0.122076 +76.0307 0.308881 +91.0417 0.287583 +92.0494 48.754556 +104.0495 0.349313 +105.0573 0.165686 +106.0651 4.865106 +107.0729 1.567524 +110.06 28.654097 +170.9677 100 +182.9554 0.125549 +185.9912 0.6503 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0383 49.402512 +95.0488 36.154805 +102.046 4.891323 +103.0538 100 +105.0443 26.561377 +128.0489 3.124807 +129.0442 2.102125 +130.0646 55.006542 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0385 100 +68.0494 0.205745 +75.0229 0.468015 +76.0307 2.009244 +77.0386 0.810879 +79.0542 0.396007 +83.0244 0.226001 +83.0491 0.634772 +84.0443 0.224045 +90.0338 0.32453 +91.0417 0.667659 +92.0494 89.266758 +95.0492 0.339913 +104.0494 0.754022 +104.9212 0.264425 +106.0651 8.388693 +107.0729 1.341353 +110.06 38.945742 +130.9245 0.237339 +168.9398 0.34482 +170.9677 83.098458 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0336 77.571732 +114.0101 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +77.0383 1.575483 +91.0414 0.671252 +91.0539 1.445732 +92.0491 97.657972 +95.0488 0.604366 +105.0442 0.91289 +118.0521 1.911797 +119.0599 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +66.0462 0.378711 +77.0384 0.538438 +79.054 0.682327 +94.0409 0.29728 +94.0648 0.59451 +95.0489 0.717037 +105.0444 0.269702 +106.0648 53.80426 +107.0725 100 +120.0804 3.644812 +121.0882 0.817 +122.096 6.783237 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0336 31.845982 +114.0101 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +66.0462 0.508522 +77.0384 4.270287 +78.0462 0.571865 +79.054 5.163443 +92.0491 0.92926 +94.065 0.206588 +95.0489 3.117426 +105.0444 2.028778 +106.0648 100 +107.0725 16.119394 +120.0804 1.665258 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +66.0462 0.881488 +77.0383 19.494659 +78.0462 2.265665 +79.054 11.477478 +92.0492 1.313554 +95.0489 13.122663 +105.0444 11.381754 +106.0648 100 +107.0726 4.517877 +120.0804 1.165305 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +65.0384 14.054553 +66.0462 5.235292 +67.0541 89.681081 +69.0697 2.842583 +70.065 2.122048 +77.0385 35.282163 +79.0541 100 +80.062 4.544602 +81.0698 58.793769 +82.065 1.724212 +91.0541 46.702857 +93.0698 23.300061 +95.049 18.173196 +95.0854 24.442728 +105.0446 16.78383 +105.0697 2.998981 +179.092 1.431072 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +66.0465 0.110487 +75.0231 0.59269 +77.0023 0.271771 +83.0293 1.243766 +89.0388 1.293392 +90.0466 2.094123 +95.0293 0.216884 +99.0232 1.334904 +109.045 100 +113.0198 0.101871 +113.0398 0.145034 +119.0294 3.068402 +123.0356 0.449235 +133.0262 1.324268 +137.04 0.752199 +138.0279 0.179108 +139.0356 9.835593 +141.0261 0.600995 +147.0356 15.932026 +158.0341 0.639835 +159.0419 64.365141 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +75.0227 2.010031 +77.0383 9.023384 +95.0489 5.698577 +99.0226 0.28403 +102.0461 4.503924 +103.0539 0.71281 +105.0444 4.316581 +115.0538 0.658742 +119.0488 0.608775 +125.0382 1.664297 +126.046 18.808441 +127.0538 10.578981 +128.0491 0.215631 +129.0443 4.440101 +140.049 0.298801 +145.0643 3.33569 +150.0459 13.436702 +151.0537 12.026669 +152.0615 100 +153.0567 0.306939 +153.0692 0.442309 +155.0597 14.662339 +169.0641 21.089964 +170.0593 0.244245 +177.0566 1.491135 +178.0644 0.978195 +179.0596 11.144509 +180.0801 0.357558 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +95.0488 0.144002 +103.0539 0.341272 +105.0444 0.120941 +127.0538 2.10263 +145.0643 2.31316 +150.046 0.115824 +151.0538 4.082958 +152.0615 100 +153.0692 19.225945 +155.0597 10.55253 +165.0692 0.179641 +169.0641 7.928905 +170.0594 0.103416 +177.0566 0.51319 +178.0644 1.586041 +179.0597 5.399784 +179.0722 1.764711 +180.08 45.787159 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +129.0447 18.932257 +130.0399 15.699758 +133.0521 11.071098 +134.0601 11.296034 +156.0443 58.148842 +171.0552 18.118178 +172.0392 100 +183.055 16.993635 +199.0503 13.640468 +200.0339 23.852336 +245.0944 9.98284 +272.0817 27.175903 +273.0909 7.224409 +300.0765 13.964027 +328.0712 18.197431 + +# SampleName = Simetryn +# InChI = InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = MGLWZSOBALDPEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000001011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +68.0243 3.068249 +71.0603 1.233438 +74.006 0.516757 +96.0556 11.314754 +102.0371 1.440226 +116.0276 1.5332 +124.0869 100 +141.1133 0.32243 +144.0589 26.97233 +158.0491 0.348303 +159.0701 0.559112 +166.1087 27.564847 +168.1248 0.478462 +186.0806 45.242742 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023306000031197982 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9532 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +76.979 0.536292 +78.9944 2.635317 +109.0049 100 +127.0155 47.383618 +144.9816 97.85018 +190.9424 0.48586 +220.9531 5.998615 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +129.0443 16.502095 +133.052 13.941876 +134.0599 45.685592 +156.0446 24.54618 +171.0554 13.45564 +172.039 34.143726 +183.0552 96.873753 +188.1033 33.092086 +199.0499 22.119365 +200.0345 24.210179 +245.0944 23.992619 +272.0819 35.23277 +273.0895 67.021369 +300.0773 31.490001 +328.0718 100 +344.1029 82.43068 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +124.9821 3.624315 +170.9701 11.370661 +260.9804 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0494 15.614576 +93.0572 2.888239 +107.0603 3.420033 +134.0711 100 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023306000031197982 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9532 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +76.9791 0.231485 +78.9943 6.451627 +94.9449 1.566867 +96.9604 2.800088 +97.0046 0.423095 +109.0048 24.316289 +112.9998 1.603329 +127.0154 100 +130.966 0.337074 +144.9816 2.295807 +220.953 2.388597 + +# SampleName = Imazalil +# InChI = InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +# InChIKey = PZBPKYOVPCNPJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00557200007733627 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0556 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000010000000001110100010101000000011001100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +81.0448 8.802152 +109.076 20.744779 +158.9762 100 +172.9919 19.474509 +176.0387 15.645663 +188.0944 5.179079 +200.9862 6.87567 +255.0081 13.023204 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +70.0399 3.142947 +77.0386 19.067707 +79.001 5.001732 +79.0543 1.426809 +80.9967 2.814053 +91.0542 3.041331 +95.0492 1.593691 +103.0542 1.937797 +105.0447 6.115179 +105.0699 7.140834 +109.0447 2.43036 +125.0217 3.01825 +127.0123 2.58267 +128.062 0.79571 +129.0701 0.33715 +131.0599 0.711303 +141.0167 4.97647 +141.0699 3.426587 +143.0123 0.866925 +149.022 0.527763 +151.0373 7.849243 +152.0619 4.491414 +153.0699 6.190822 +155.0605 0.48567 +157.028 6.491083 +159.0071 0.485432 +164.0626 0.841528 +165.0698 100 +166.0776 13.493346 +169.0479 15.323901 +171.0436 7.39679 +175.0221 0.509291 +178.0775 2.454137 +179.0854 2.958861 +181.0758 1.230914 +183.0602 5.066913 +185.076 21.157044 +193.0762 0.604009 +199.0377 1.763221 +217.0479 2.412777 +219.0435 16.897585 +225.0532 0.356332 +227.0687 4.704768 +231.0433 0.862213 +232.0511 1.136013 +245.0592 0.69714 +245.0793 2.314058 +247.0748 5.064755 +265.0857 0.301598 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +71.0604 0.703134 +79.0058 5.715813 +90.0105 0.252984 +96.0556 5.678501 +104.001 3.850611 +110.0461 0.461056 +132.0323 8.774281 +138.0775 2.400087 +146.0228 8.174127 +174.054 100 +230.1168 0.960568 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023306000031197982 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9532 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +76.9789 0.866774 +78.9944 20.750442 +94.945 7.57702 +96.9605 4.869812 +97.0049 1.996498 +109.0049 20.690122 +112.9998 8.25102 +127.0155 100 +130.9659 0.810939 + +# SampleName = Pirimiphos-methyl +# InChI = InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 +# InChIKey = QHOQHJPRIBSPCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0958 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100010000000000000000001000000000000000010100000100010011000110100011000110101000100010111011001110101100100101011001111010111001011111111111000000000000000000000000000 +100.0214 0.294482 +153.1022 51.108616 +169.0793 100 +188.0781 0.206601 +188.1165 0.27055 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +123.9949 9.535751 +125.0027 48.302934 +132.9606 100 +153.0215 33.85012 +159.9716 47.588567 +160.9794 68.610893 +165.0215 2.061633 +181.0164 13.468331 +182.0243 13.483988 +216.9931 3.704663 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +188.1036 0.304971 +328.1078 0.229327 +344.1031 0.872709 +372.0976 100 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3 +# InChIKey = RYAUSSKQMZRMAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +70.0651 1.575032 +72.0808 0.980639 +81.0699 1.272464 +86.0966 0.486303 +88.0758 0.568677 +91.0543 7.969437 +98.0965 27.516919 +99.0999 1.172388 +100.1122 0.247944 +102.0915 1.132118 +103.0543 0.203318 +105.0699 30.864387 +107.0855 5.771098 +112.1121 0.592033 +114.0914 0.26063 +115.0542 0.207892 +116.1071 5.516614 +117.0699 16.763795 +119.0855 39.549733 +128.1068 0.286735 +130.1227 5.560664 +131.0856 2.130107 +132.0934 55.593124 +145.1012 2.126807 +147.1168 100 +148.1201 7.860298 +159.117 1.102852 +161.1325 1.964057 + +# SampleName = Azoxystrobin +# InChI = InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ +# InChIKey = WFDXOXNFNRHQEC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003355999979248736 +# MSLevel = MS2 +# IonizedPrecursorMass = 404.1241 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000000000000010000000000110010000000010011000111000000000010110001001101011100000000010010111110011010101101111111000000000000000000000000000 +328.1072 0.627558 +344.1029 1.387001 +372.0976 100 + +# SampleName = Pyrazophos +# InChI = InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 +# InChIKey = JOOMJVFZQRQWKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004369999999198626 +# MSLevel = MS2 +# IonizedPrecursorMass = 374.0934 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000100000000000010100000100010111010000100010111110011001100110111001001111111110100000011011111010111001111101111111000000000000000000000000000 +80.9736 0.907454 +93.0448 5.953915 +96.9509 23.620736 +98.9844 2.039673 +113.9536 11.995363 +114.9614 33.136752 +121.0398 5.08297 +133.0636 0.946662 +139.0504 13.267964 +142.9923 0.397712 +148.0507 53.502285 +149.0347 6.338436 +150.0663 2.591567 +151.0505 0.364878 +155.0461 0.433724 +159.0429 9.192077 +165.012 6.060382 +166.0613 22.476694 +167.0456 0.553287 +176.0456 97.897057 +177.0296 10.610247 +177.0534 29.381584 +178.0606 1.664612 +181.0068 8.242125 +183.0224 16.241196 +192.0227 1.232718 +194.0562 100 +195.0593 2.709998 +205.0847 1.845683 +208.0177 1.041807 +210.0334 1.712033 +211.0539 0.578841 +222.0873 1.315525 +253.9789 1.034716 +256.012 0.892232 +271.9895 0.434783 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0539 100 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +72.0807 0.169621 +100.1121 10.418183 +102.0912 0.251133 +126.1278 0.613307 +144.1382 100 +160.1121 0.842497 +160.1333 1.108337 +174.1278 0.192051 +175.1355 0.314197 +176.1434 0.615709 +202.1227 1.964292 +234.1488 0.282025 +240.2324 0.836238 +254.2481 0.561498 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +197.9499 60.435846 +231.01 100 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +124.9818 100 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 0.271499 +79.0058 0.268245 +96.0556 1.796713 +104.001 1.296922 +132.0322 0.569615 +138.0774 0.269665 +138.1026 1.812524 +146.0228 0.879206 +146.048 1.041663 +174.0539 100 +180.124 0.242038 +188.0698 0.705133 +216.101 37.183003 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +121.0649 11.011123 +149.0963 1.625181 +163.0755 5.818135 +208.1098 0.678408 +217.0648 0.438369 +241.0531 10.125102 +259.0636 100 +269.0853 0.273771 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +77.0386 18.621258 +79.0543 25.341752 +91.0543 58.522215 +93.0699 24.47885 +103.0543 70.571181 +105.0699 100 +107.0492 15.794343 +109.0286 4.638821 +109.0648 16.295569 +115.0542 47.057836 +117.0698 12.188356 +119.0492 11.104529 +121.0648 87.808896 +123.0439 5.009054 +133.0648 58.862371 +134.0727 28.731103 +135.0801 7.361899 +137.0597 25.247254 +143.0494 4.983862 +145.0647 8.277938 +147.0441 7.164798 +161.0596 23.752126 +162.0675 10.32269 +173.0712 9.307261 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +116.0495 2.38115 +117.0572 0.494305 +118.0654 0.188681 +119.0491 0.151252 +130.0653 0.933476 +131.073 2.784949 +132.0445 0.694716 +132.0808 4.647722 +143.0366 0.889945 +145.0259 3.405923 +146.0601 8.151616 +147.0678 0.531164 +148.0759 0.405307 +162.0915 1.242782 +173.0325 0.50848 +174.055 0.4976 +175.0628 1.437299 +178.0865 1.079992 +186.0526 63.661131 +188.1096 0.168188 +206.0812 100 +333.1213 0.188394 +377.1112 0.31717 + +# SampleName = Dichlorvos +# InChI = InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +# InChIKey = OEBRKCOSUFCWJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.023306000031197982 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.9532 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000001000000010000000000000000001000000000000000000000000000100000000000000001000001001100110000100000000000101000100010000010000010110000000101100010000000000000000000000000000 +76.9788 0.674418 +78.9944 3.004197 +109.0049 99.109388 +127.0154 49.888048 +144.9815 100 +190.9426 0.521358 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04422400002113136 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0433 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +92.0495 7.33379 +131.0604 24.219247 +143.0604 3.654277 +158.0713 3.948743 +170.0714 1.594086 +175.0324 100 +202.0433 68.180984 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +68.0243 2.158689 +96.0556 8.518281 +104.001 4.304136 +107.0368 0.477908 +124.0868 90.293193 +132.0322 55.549748 +138.0776 0.740989 +146.0227 0.684244 +166.1087 13.991807 +174.0539 40.150316 +202.0853 100 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +159.9715 56.871562 +160.9793 1.43969 +182.0241 100 +187.9665 12.056435 +216.9933 1.469284 +218.0008 2.674964 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +185.9518 100 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +68.0243 0.332128 +79.0058 0.670776 +104.0011 1.193681 +110.0462 1.254223 +146.0227 100 +152.0928 0.189601 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +71.0604 1.134495 +79.0058 7.762991 +90.0107 0.471827 +96.0556 12.93382 +104.001 14.41518 +110.0461 0.609596 +132.0323 13.533072 +138.0774 4.200924 +138.1024 0.497214 +146.0227 11.018628 +146.0478 0.718048 +174.054 100 +180.1249 0.453163 +188.0706 0.513065 +216.101 25.304322 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +185.9518 100 +197.9498 9.178265 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +68.0244 0.32057 +79.0058 0.649849 +104.0011 1.053555 +110.0462 1.282652 +110.071 0.105834 +146.0227 100 +152.0929 0.121773 +188.0697 73.132336 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0443 100 +168.0209 2.865529 +213.0787 47.739184 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0698 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0538 0.446455 +118.0521 0.104549 +119.0598 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +79.0414 0.326435 +91.0539 1.709265 +92.0491 5.631837 +118.0521 0.84756 +119.0599 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +117.0443 0.973885 +118.052 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +78.0335 0.496544 +91.0413 17.562326 +92.0366 0.451331 +96.044 0.740181 +117.0443 2.392153 +118.052 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0413 0.737788 +117.0442 0.991401 +118.052 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +78.0336 1.145858 +91.0413 44.047283 +92.0366 1.079684 +96.044 1.813451 +117.0443 6.848927 +118.0521 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +91.0539 1.019368 +92.0491 8.6623 +119.0599 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0413 4.194247 +117.0443 0.72097 +118.052 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +153.0693 63.120982 +165.0692 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 34.076843 +95.0491 30.360637 +105.0446 22.108253 +155.0854 0.815218 +166.0649 1.935334 +183.0914 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0541 83.45816 +92.0494 100 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +180.08 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0698 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +154.0651 0.634811 +181.0759 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0384 4.212049 +95.0489 2.966241 +96.0442 0.141906 +104.0492 0.114868 +105.0444 2.203976 +129.0444 0.41392 +130.0396 0.302032 +145.0643 0.189234 +146.0596 0.13486 +153.0569 0.18326 +154.0646 3.973989 +155.0599 1.141401 +179.0599 1.23427 +180.0676 3.136451 +181.0753 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0758 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +95.0491 90.594884 +105.0446 64.610149 +155.0855 2.128328 +166.065 3.356632 +169.0507 2.9742 +183.0914 49.274537 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +114.01 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0698 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0759 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +106.0649 0.804073 +107.0726 100 +117.0317 0.523937 +122.096 17.579584 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +106.0648 1.256768 +107.0726 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 + +# SampleName = N,N-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 +# InChIKey = JLTDJTHDQAWBAV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010000000000101000000001000111000001010111101000000000000000000000000000 +77.0384 0.17225 +94.0649 0.344257 +95.0489 0.634538 +106.0648 1.808455 +107.0726 72.386276 +117.0324 0.136028 +120.0804 2.329365 +121.0883 0.277601 +122.096 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +103.0538 1.880824 +130.0646 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +86.0966 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.0646 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +86.0965 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +86.0966 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +91.0539 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +91.0539 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +119.0599 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0539 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +91.0539 0.68814 +92.0492 0.213657 +119.0599 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +91.0539 0.759299 +92.0491 1.761445 +119.0599 100 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.0227 0.147622 +77.0384 14.207126 +78.0336 0.259781 +81.0334 0.249478 +95.0489 10.151822 +96.0441 0.437417 +102.0335 0.693777 +103.054 0.123263 +104.0491 0.411479 +105.0444 7.886636 +120.044 0.188895 +127.0538 0.383199 +128.0491 0.373397 +129.0444 2.165403 +129.0697 0.122855 +130.0396 3.317249 +140.049 0.144632 +142.0521 0.277451 +145.0643 0.511533 +146.0596 0.515309 +147.0548 0.158133 +152.0491 0.301231 +152.0616 0.300291 +153.0443 0.138067 +153.0568 0.770166 +153.0692 0.125883 +154.0646 8.498669 +155.0599 4.22384 +170.0595 0.183608 +171.0547 0.153263 +179.0598 3.823125 +180.0676 9.210963 +181.0753 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +77.0023 0.983452 +83.0293 4.237588 +89.0387 2.991616 +90.0465 2.656593 +99.023 4.417241 +109.0449 100 +119.0293 3.110521 +123.0353 0.920771 +133.0261 1.332434 +137.0397 0.525116 +139.0355 3.562554 +141.0259 1.364258 +147.0354 15.316922 +158.0337 0.776151 +159.0417 22.46643 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +86.0965 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0539 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0336 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +63.023 11.698378 +75.023 2.83827 +77.0023 4.010175 +83.0293 100 +89.0387 57.685573 +90.0465 7.483806 +93.0136 10.196958 +98.0152 23.632152 +99.023 56.429505 +109.0449 85.660234 +119.0291 2.259457 +138.0276 2.307926 +141.0262 4.88281 +147.0355 3.148248 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.0227 100 +76.0179 35.788912 +77.0383 57.127303 +78.0336 1.062297 +95.0488 31.508907 +102.0335 46.999035 +105.0443 23.34005 +115.0412 1.167367 +115.0538 2.252184 +120.044 6.5625 +125.0382 3.333446 +126.046 11.923429 +127.0538 3.916537 +128.0491 4.094927 +129.0443 10.967895 +130.0395 45.512988 +152.0489 7.455551 +152.0615 2.48366 +153.0441 2.729274 +153.0567 5.665978 +154.0644 2.889969 +155.0598 6.469876 +170.0594 5.467692 +179.0596 22.612436 +180.0548 1.320696 +180.0674 4.370089 +181.0754 1.648605 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +86.0965 100 + +# SampleName = 2-chloropyridine +# InChI = InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H +# InChIKey = OKDGRDCXVWSXDC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0028080000049612863 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0105 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000010000100010000000000000100000000000010010000001000001000001000011101000000000000000000000000000 +78.0336 100 +114.0101 20.529702 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +76.0179 9.655174 +79.0413 34.276297 +91.0413 17.12747 +91.0538 9.633376 +92.0491 100 +96.044 5.733964 +103.0286 3.153878 +117.0443 3.92055 +118.052 41.811564 +119.0598 62.511037 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0383 0.144377 +127.0538 0.259705 +145.0643 0.842172 +151.0538 2.102161 +152.0615 63.73927 +153.0693 25.87741 +155.0598 3.49948 +165.0693 0.124483 +169.0642 4.737247 +177.0568 0.145865 +178.0645 1.167683 +179.0598 3.403578 +179.0723 1.290905 +180.08 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0386 100 +95.0491 44.105984 +105.0447 37.112752 +152.062 21.568188 +169.0501 13.623562 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0386 100 +95.0491 82.175642 +105.0447 69.614971 +153.0697 3.519837 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +79.0414 3.762841 +91.0539 4.080689 +92.0491 40.862449 +103.0287 0.416009 +117.0443 1.019882 +118.0521 6.860791 +119.0599 100 +121.0391 0.735085 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 100 +81.0335 0.777572 +94.0412 0.835198 +104.0494 92.999655 + +# SampleName = PHENAZINE +# InChI = InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H +# InChIKey = PCNDJXKNXGMECE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.0227 1.9669 +77.0383 35.130537 +78.0336 0.592589 +81.0333 0.345919 +91.0413 0.19552 +95.0488 24.119818 +96.044 0.82188 +102.0335 5.876481 +103.0539 0.264046 +104.0491 0.758892 +105.0443 19.372708 +115.0539 0.230494 +120.044 1.592374 +126.046 0.219706 +127.0538 1.705327 +128.049 2.187808 +129.0443 7.109166 +130.0395 14.791172 +131.0598 0.320209 +140.049 0.23859 +142.052 0.909139 +145.0642 1.645963 +146.0595 1.235022 +147.0548 0.43892 +152.0489 1.121986 +152.0615 1.013335 +153.0442 0.504483 +153.0567 2.601492 +154.0645 14.676408 +155.0598 10.411 +166.052 0.21017 +170.0594 1.094311 +171.0547 0.452741 +179.0596 11.100823 +180.0674 19.836237 +181.0752 100 + +# SampleName = N-Ethylbenzylamin +# InChI = InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 +# InChIKey = HVAAHUDGWQAAOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000100010000000000000100000000000101010000010000000000000001000001000101101011010111101000000000000000000000000000 +91.0538 100 +131.0111 40.40794 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +77.0386 100 +79.0542 48.241342 +95.0491 88.221501 +105.0447 57.608826 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +77.0383 0.332819 +91.0539 1.514269 +92.0491 43.75438 +95.0488 0.183442 +105.0443 0.160408 +118.0521 0.348774 +119.0599 100 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0383 100 +95.0488 69.016441 +102.046 10.370838 +103.0538 65.729829 +105.0443 50.394944 +128.0489 3.881348 +129.0442 4.886503 +130.0646 19.351808 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +75.0227 0.216284 +77.0384 1.567131 +95.0489 0.932278 +102.0461 0.27666 +103.0539 0.729973 +105.0444 0.868808 +115.054 0.1263 +119.0488 0.129046 +125.0383 0.34664 +126.0461 2.784521 +127.0538 7.975578 +128.0492 0.134673 +129.0443 0.992106 +140.0492 0.114911 +145.0643 3.447487 +150.046 2.664132 +151.0538 5.08856 +152.0615 100 +153.0567 0.234411 +153.0693 3.273915 +155.0598 15.543472 +169.0642 9.614232 +170.0594 0.142449 +177.0567 1.035345 +178.0645 1.098915 +179.0597 5.287273 +179.0723 0.726878 +180.0801 3.896304 + +# SampleName = ISOQUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H +# InChIKey = AWJUIBRHMBBTKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0383 1.433254 +95.0488 1.292919 +102.0459 0.3081 +103.0538 36.463321 +105.0443 0.926635 +128.0489 0.855409 +130.0645 100 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +91.0539 1.122393 +92.0491 22.055519 +95.0488 0.151151 +119.0598 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0386 100 +95.0491 55.089865 +105.0447 29.59 +152.0621 7.35867 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +63.023 2.009126 +75.023 1.311477 +77.0023 2.650398 +83.0293 29.864896 +89.0387 19.810638 +90.0465 5.023447 +93.0136 1.906412 +98.0152 2.173572 +99.023 22.980777 +109.0449 100 +119.0292 3.408143 +137.0398 0.848484 +138.0276 1.05406 +139.0355 1.67778 +141.026 4.172731 +147.0354 10.219075 +158.0339 1.024682 +159.0418 3.04898 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +77.0386 73.158461 +79.0542 81.156387 +95.0491 100 +103.0542 47.830094 +105.0447 37.049697 +105.0699 44.398571 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0386 100 +95.0491 69.540329 +105.0447 55.765719 +153.0698 3.399619 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +158.9762 100 +172.992 2.083039 +186.9712 7.480797 +188.1058 0.471926 +204.9817 50.389045 +215.0388 0.443418 +256.0032 0.478042 +259.0288 1.203558 +273.0442 22.650028 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006540000015320402 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0665 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +125.0152 100 +139.0313 3.006918 +151.0307 5.915104 +153.0697 9.760482 +154.0776 13.255047 +158.9759 9.056851 +163.0313 3.038178 +177.046 3.828392 +179.0624 4.049095 +189.0464 94.801503 +196.9919 3.418717 +225.0231 13.28902 +294.056 10.48511 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0711 100 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +70.04 2.765407 +77.0386 30.520964 +79.0011 3.927513 +79.0543 4.502392 +80.9967 1.772641 +91.0543 17.813638 +95.0491 2.540385 +103.0543 5.713667 +105.0448 9.184834 +105.0699 9.845314 +109.0448 19.800174 +115.0543 5.752201 +123.0061 4.52397 +125.0218 6.533976 +127.0123 4.782759 +128.062 1.26397 +129.0701 0.499384 +131.0602 0.360694 +139.0543 2.675894 +141.0168 6.149183 +141.07 1.89751 +143.0127 0.742318 +149.022 2.283236 +151.0375 4.056476 +152.0621 19.160502 +153.07 7.303877 +155.0606 1.805149 +157.0281 7.333233 +159.0075 0.328609 +164.0622 7.773328 +165.0699 100 +169.0481 5.529574 +170.0526 5.127102 +171.0442 1.026968 +175.0224 0.657415 +178.0778 4.566992 +179.0856 1.948769 +181.0759 0.758752 +183.0605 16.669065 +184.0685 3.130873 +185.0762 9.201515 +199.0379 2.54593 +217.0284 1.399986 +217.0482 2.991724 +219.0437 15.111544 +225.0533 0.300632 +227.0687 0.971014 +231.0439 0.66799 +232.0514 0.264779 +235.0386 4.572418 +245.0793 0.323818 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.979 0.951264 +105.0699 24.984286 +134.0965 100 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +171.9715 6.70649 +172.9555 100 + +# SampleName = Chlorfenvinphos +# InChI = InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8- +# InChIKey = FSAVDKDHPDSCTO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0045979999754308665 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9768 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000100000000001000000000001001100110100101000000000101010100010001010001010111011010101101111000000000000000000000000000 +98.9841 72.661394 +169.9684 100 +198.9037 4.161058 + +# SampleName = Imazalil +# InChI = InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +# InChIKey = PZBPKYOVPCNPJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00557200007733627 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0556 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000010000000001110100010101000000011001100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +81.0447 14.128466 +109.076 4.22039 +141.0699 9.63199 +149.015 1.338791 +158.9761 100 +164.0386 0.907039 +172.9918 9.108008 +176.0388 3.401418 +203.037 0.977114 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +160.0504 100 +192.0768 0.270439 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +91.0543 0.172012 +105.07 0.205369 +109.0442 0.293496 +127.0125 0.219985 +141.0702 0.165311 +151.0374 0.936169 +152.0623 0.342094 +153.0698 0.149179 +157.0272 0.104918 +165.07 9.990033 +166.0482 0.17615 +166.0778 2.144805 +169.048 27.494327 +171.0437 0.539174 +179.0856 0.20648 +183.0638 1.530143 +185.0763 0.448045 +191.0438 0.284776 +193.0594 0.216079 +199.0374 0.410608 +219.0437 0.688901 +220.0702 1.744979 +227.069 0.534112 +247.0749 100 +265.0859 0.527912 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +89.0386 4.160669 +98.9996 1.745194 +125.0151 100 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +79.0058 7.797987 +104.0011 11.864885 +110.0462 4.346758 +128.0568 0.85269 +146.0228 100 +188.0699 33.894689 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +74.0059 7.058153 +85.0508 21.872746 +91.0325 7.747775 +110.0461 11.28129 +116.0276 32.872969 +127.0981 0.542286 +152.0932 0.591047 +158.0495 100 +200.0964 5.357626 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +68.0243 2.077492 +71.0603 0.463288 +96.0556 8.551743 +104.001 4.812898 +107.037 0.409872 +124.0869 100 +132.0322 61.031372 +138.0774 0.675325 +146.0226 1.040033 +166.1087 15.372151 +174.054 45.24572 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04422400002113136 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0433 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +131.0601 0.508706 +158.071 2.420331 +170.0714 0.457326 +175.0321 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +174.1288 23.452632 +199.1327 66.025408 +206.155 100 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04422400002113136 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0433 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +92.0496 0.129032 +131.0605 0.245952 +143.0606 0.194837 +158.0714 0.382874 +175.0325 14.558413 +202.0432 100 + +# SampleName = Quinoxyfen +# InChI = InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +# InChIKey = WRPIRSINYZBGPK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02654400003621049 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.004 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000000000001000000000110010101010000010000000100011100000010010000011100001010001100011111000000000000000000000000000 +150.0105 0.518542 +162.0109 0.256652 +183.9718 0.218769 +188.0264 0.240975 +196.9795 14.074929 +209.0638 0.241748 +210.0715 0.106231 +213.9821 3.55174 +217.0222 0.216804 +219.0249 0.384476 +225.0334 0.232531 +237.0587 1.24408 +238.0667 0.48493 +244.0325 6.525177 +245.0404 8.452508 +253.0296 0.390825 +254.0369 1.217233 +256.032 0.200072 +260.0024 0.34354 +272.0274 89.849656 +273.0351 0.849228 +280.0091 7.953029 +287.9979 8.218724 +308.0041 100 +309.0075 2.326133 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 0.493723 +91.0542 0.884564 +115.054 0.189959 +116.0619 0.187366 +120.0212 0.262306 +129.0699 0.800803 +131.0855 17.925716 +134.0367 4.046137 +148.0522 0.508136 +176.1071 0.730196 +214.1232 0.151435 +220.1697 2.096884 +250.0992 100 +260.1643 0.50673 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +121.0648 7.530722 +149.0961 1.515558 +163.0755 5.100837 +208.1093 0.738169 +217.0652 0.446742 +241.053 10.040035 +259.0635 100 +269.0832 0.199716 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3 +# InChIKey = RYAUSSKQMZRMAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +88.0758 0.399593 +91.0542 2.358478 +98.0964 17.909104 +100.1121 1.006581 +102.0914 5.340348 +103.0541 0.445177 +105.0699 6.259599 +107.0853 0.614792 +112.1122 1.648804 +114.091 0.592909 +115.0543 0.438897 +116.107 29.556887 +117.0698 1.871627 +119.0856 7.35497 +128.1073 0.640243 +130.1226 100 +131.0854 1.321465 +132.0933 3.218719 +133.1011 0.90686 +145.1009 0.647311 +147.1168 99.40292 +159.1172 0.408236 +161.1325 4.130363 +187.1481 0.555462 +189.1638 13.291301 +246.2215 0.414253 +248.2009 20.934248 +262.2165 3.368097 +286.2528 3.208663 + +# SampleName = Quinoxyfen +# InChI = InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +# InChIKey = WRPIRSINYZBGPK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02654400003621049 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.004 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000000000001000000000110010101010000010000000100011100000010010000011100001010001100011111000000000000000000000000000 +95.0292 0.186752 +113.0398 0.127226 +123.0354 2.177967 +150.0107 2.603988 +162.0108 0.383625 +166.0056 0.133983 +168.0211 0.527093 +178.0057 0.434989 +178.0168 0.970766 +183.9717 0.550462 +184.9795 0.305927 +195.9719 0.312953 +196.9795 35.713874 +209.0638 0.549797 +210.0715 0.330357 +212.9746 0.82607 +213.9822 15.70202 +217.0221 0.391486 +219.025 0.277314 +225.0344 0.592145 +228.9694 2.993218 +237.0588 1.456532 +238.0668 0.405205 +244.0326 4.47467 +245.0404 6.978652 +253.0293 0.639062 +254.037 0.605076 +256.0317 0.179095 +260.0029 0.507625 +272.0274 24.414386 +273.036 0.694119 +280.0092 3.638012 +287.9981 2.037202 +308.0041 100 +309.0077 0.935376 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +123.995 2.56185 +125.0028 6.921819 +132.9607 18.235115 +153.0215 7.26811 +159.9716 100 +160.9794 37.330933 +165.0218 0.829859 +181.0164 4.619251 +182.0242 43.765738 +187.9667 0.572238 +216.993 6.179093 + +# SampleName = Ethofumesate +# InChI = InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 +# InChIKey = IRCMYGHHKLLGHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029324000024644192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0948 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000101101100001100000110000001010000100001001000011001101100111000000001101100100000111011011010111011010101101111000000000000000000000000000 +91.0543 3.402003 +93.0699 4.432198 +103.0542 2.481686 +105.0699 10.888174 +107.0492 1.317608 +109.0286 0.835598 +109.0648 2.991679 +115.0542 3.523524 +117.0697 2.249905 +119.0495 0.980695 +121.0648 100 +123.0444 0.966942 +133.0648 27.99695 +134.0727 6.570357 +135.0803 3.61524 +137.0598 24.323155 +143.0491 0.84063 +145.0648 5.772758 +147.0442 1.239262 +149.0961 2.716533 +161.0597 54.060017 +162.0675 21.234297 +163.0754 6.196116 +173.071 11.896278 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +91.0542 1.258642 +121.0648 2.698563 +148.0755 1.678217 +169.0681 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +199.1325 1.979426 +206.155 100 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +118.9683 1.299192 +120.9601 8.469819 +192.0339 1.328991 +328.1222 100 + +# SampleName = Simetryn +# InChI = InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = MGLWZSOBALDPEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000001011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +71.0604 39.432966 +74.0059 21.384788 +91.0324 3.162066 +96.0556 100 +102.0373 1.596887 +110.046 0.602948 +113.0822 4.355502 +116.0277 61.538338 +124.0869 50.177111 +138.0774 4.893308 +141.1137 0.795678 +144.059 32.889659 +158.0497 1.060371 +166.1087 7.946845 +186.0808 4.413154 +198.081 0.483489 +214.1121 6.46009 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +72.0444 1.218162 +77.0386 1.449096 +79.0542 4.296478 +83.024 0.331826 +89.0386 1.134854 +91.054 0.279646 +93.0573 0.141604 +94.065 0.16957 +100.0506 0.619922 +103.0542 0.653799 +104.0494 9.740091 +105.045 0.125308 +105.0574 0.191069 +106.065 14.800906 +115.0542 0.162135 +116.0496 0.988462 +117.0337 0.453907 +117.0447 0.330012 +117.0572 0.889279 +118.065 0.54039 +119.0604 1.543956 +120.0808 1.306096 +130.0651 8.180899 +131.0492 0.206564 +132.0682 0.845542 +132.0808 0.360812 +134.0602 0.37517 +134.0714 0.745796 +143.0603 0.453658 +145.0395 11.290936 +147.0916 0.319403 +148.0763 0.188388 +158.0601 1.996696 +158.0712 1.06095 +160.0629 0.164509 +168.0558 0.237846 +174.0787 30.272841 +175.0866 4.255293 +175.0977 37.498489 +186.0662 1.935256 +187.0742 0.378797 +203.0926 100 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +206.1551 100 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +91.054 0.893609 +121.0649 2.418537 +148.0758 1.624563 +169.0681 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +68.0243 4.54193 +71.0604 1.026984 +79.0057 39.326476 +90.0106 1.27279 +96.0556 30.527727 +104.001 5.35327 +110.0461 3.347104 +132.0322 76.215993 +138.0774 27.11042 +146.0227 100 + +# SampleName = Fenuron +# InChI = InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) +# InChIKey = XXOYNJXVWVNOOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000110000001000000000000100010100001010010001000000101000100101000111000001110111111000000000000000000000000000 +72.0443 100 +92.0494 3.357103 +105.0448 1.090917 +120.0443 9.199943 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +111.9949 0.372613 +139.9898 5.542585 +271.0867 0.131402 +272.0934 0.23379 +307.0632 100 + +# SampleName = Ethion +# InChI = InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 +# InChIKey = RIZMRRKBZQXFOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007555999957276072 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9949 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000000000000000000000000100000100000001000000100000000000001000100100101000000000101010100000001011000010110001010101100010000000000000000000000000000 +75.0263 7.792868 +96.9508 100 +114.9614 73.802494 +124.9816 5.743605 +142.9385 79.685436 +188.091 8.36301 +198.9077 10.91534 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +71.0604 12.59047 +79.0057 41.144191 +90.0105 1.778905 +96.0556 53.348157 +104.001 100 +110.0461 6.618404 +132.0322 39.005688 +138.0774 12.482207 +146.0227 37.105841 +174.054 54.471205 +216.1013 1.03802 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0444 100 +168.021 2.258292 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +158.9763 100 +172.9921 2.638094 +186.9713 8.580881 +204.9818 48.102034 +215.0392 0.658983 +259.029 1.575818 +273.0444 19.161677 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +76.9789 0.602499 +134.0964 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0494 0.570474 +93.0572 0.181439 +107.0601 0.163138 +134.0711 100 + +# SampleName = Fenuron +# InChI = InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) +# InChIKey = XXOYNJXVWVNOOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1022 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000110000001000000000000100010100001010010001000000101000100101000111000001110111111000000000000000000000000000 +72.0443 100 +120.0445 3.458533 +137.0963 1.473542 + +# SampleName = Chloroxuron +# InChI = InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +# InChIKey = IVUXTESCPZUGJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0895 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010110001000010011100000111000000111100111110101111111111000000000000000000000000000 +118.065 15.68711 +147.0677 17.875731 +163.0864 5.59868 +164.0943 100 +246.0317 37.09405 +256.1202 15.115388 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +72.0444 24.084782 +82.0651 0.695155 +83.0856 0.589333 +97.0071 0.233582 +110.0601 0.751241 +121.0078 0.390879 +133.0075 10.170268 +135.0554 1.359185 +136.0394 2.479198 +151.0182 0.669856 +153.0658 100 +179.1067 0.348067 +188.0902 0.465491 +188.103 0.402025 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006540000015320402 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0665 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +70.0399 54.274447 +116.062 3.10557 +125.0152 100 +139.0307 1.629339 +142.0776 3.364061 +151.031 0.605041 +153.0699 4.008337 +154.0775 3.643477 + +# SampleName = Atrazine +# InChI = InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +# InChIKey = MXWJVTOOROXGIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0491280000005645 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.101 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 0.259498 +79.0057 0.245884 +96.0556 1.765898 +104.0011 1.222465 +132.0323 0.672251 +138.0775 0.303279 +138.1027 1.832995 +146.0229 0.829199 +146.048 1.078737 +174.054 100 +180.1244 0.209176 +188.0699 0.787926 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +74.0059 37.59631 +81.0447 16.586357 +83.0603 87.230084 +87.0263 7.44556 +91.0324 80.009021 +108.0556 100 +114.0371 11.470517 +116.0277 39.089131 +123.0669 1.431529 +125.0821 21.066938 +150.0774 15.521402 +156.0338 3.098416 +156.059 33.240795 +158.0494 3.171915 +168.0339 3.54928 +170.0497 6.859082 +171.0696 1.74886 +198.0808 54.423042 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +134.0965 10.449666 +210.068 100 + +# SampleName = Metazachlor +# InChI = InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +# InChIKey = STEPQTYSZVCJPV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.034188000029189425 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1055 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000100000000000010000000001010110010100000010101100100100011011100001001110110001001111011000101000111001111010111111000000000000000000000000000 +134.0965 9.938413 +210.068 100 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0244 0.101796 +110.0714 0.24675 +116.0278 0.160324 +152.1182 0.590241 +158.0495 27.47425 +185.072 0.121001 +200.0963 100 +242.1433 7.587754 + +# SampleName = 4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL)-2H-CHROMEN-2-ONE +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +# InChIKey = PJVWKTKQMONHTI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0349919999962367 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1121 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +77.0385 0.530443 +91.0543 0.860749 +95.0492 0.555653 +103.0541 0.516899 +105.033 0.27017 +105.0699 0.326577 +121.0284 10.192348 +129.0699 3.911196 +131.0491 5.159006 +147.0804 10.238188 +155.0856 6.351764 +157.0284 1.579745 +163.039 71.981871 +165.0696 0.66034 +167.0856 1.909489 +173.0234 13.568975 +175.0391 0.79103 +178.0775 0.755195 +179.0855 1.301943 +183.0804 16.947205 +189.0548 1.770117 +191.0339 14.694007 +193.0761 0.251699 +195.0805 1.596654 +205.0651 1.776988 +207.0807 0.527896 +223.0753 9.748095 +233.0597 3.327256 +249.0542 0.497014 +251.0702 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +71.0603 25.481877 +79.0058 4.811219 +90.0105 2.031993 +96.0556 49.508244 +104.001 100 +107.0374 0.5367 +124.0869 24.217702 +132.0322 39.09649 +138.0774 3.618293 +146.0229 3.06732 +166.1088 4.880699 +174.0541 6.770664 +202.0855 5.86135 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +68.0242 0.10306 +110.0714 0.248012 +152.1183 0.67447 +158.0495 26.887426 +185.0725 0.185389 +200.0962 100 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +124.9815 6.090961 +170.9697 13.465791 +260.9803 100 + +# SampleName = Azinphos-methyl +# InChI = InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +# InChIKey = CJJOSEISRRTUQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04587400002264985 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.013 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000010000100000000000000100100101010011000000100011110110111001101011100001011110101100100001011000111110111001111111111111000000000000000000000000000 +124.9821 100 + +# SampleName = Chloroxuron +# InChI = InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +# InChIKey = IVUXTESCPZUGJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0895 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010110001000010011100000111000000111100111110101111111111000000000000000000000000000 +72.0443 100 +106.065 1.516929 +118.065 4.225821 +119.0729 0.368727 +147.0675 0.980976 +163.0308 2.496553 +163.0867 1.466998 +164.0942 0.980447 +190.041 0.25892 +218.0364 19.933145 +246.0314 0.742367 +291.0897 0.449819 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +78.9943 10.02347 +88.0216 4.527897 +124.9819 100 +142.9925 49.969996 +156.9537 11.40053 +170.9694 11.007592 +198.904 4.990843 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +71.0603 13.476093 +79.0057 34.2134 +90.0105 1.593377 +96.0556 36.690238 +104.001 100 +110.0461 5.194374 +132.0322 34.409647 +138.0774 6.655637 +146.0227 18.602413 +174.054 21.230056 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0443 100 +125.0152 3.256034 +140.0261 16.060845 +153.0216 1.098707 +168.021 1.179776 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +132.0555 13.371649 +133.0633 2.662198 +160.0504 100 +192.076 0.159553 + +# SampleName = Fenuron +# InChI = InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) +# InChIKey = XXOYNJXVWVNOOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1022 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000110000001000000000000100010100001010010001000000101000100101000111000001110111111000000000000000000000000000 +72.0443 100 +120.0442 2.916933 +137.0961 1.135624 + +# SampleName = Thiabendazole +# InChI = InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) +# InChIKey = WJCNZQLZVWNLKY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04422400002113136 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0433 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001010000000010000000000000010010000000001010101010000100000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +158.0711 0.192361 +175.0323 9.869885 +202.0431 100 + +# SampleName = Chloroxuron +# InChI = InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +# InChIKey = IVUXTESCPZUGJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0895 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010110001000010011100000111000000111100111110101111111111000000000000000000000000000 +72.0441 1.083543 +118.065 5.288919 +119.0732 1.587028 +147.0679 5.110192 +163.0869 1.90537 +164.0943 33.310832 +246.0317 12.332132 +256.1208 5.438911 +291.0893 100 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +134.0109 1.66395 +146.9757 1.397031 +171.9719 1.040434 +172.9554 100 + +# SampleName = Flusilazole +# InChI = InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +# InChIKey = FQKUGOMFVDPBIZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006450000000768341 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.1076 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000010000000101000000000001000000000100000000000010000000001010110010011000001101000100000010001100100001110110000000010011000101100101001011010111101000000000000000000000000000 +91.0542 0.166521 +105.07 0.148071 +127.0122 0.248802 +141.07 0.198299 +151.0375 1.095186 +152.0622 0.375655 +153.0698 0.165799 +165.07 11.525955 +166.0487 0.15659 +166.0779 2.534933 +169.048 28.310778 +171.0438 0.560986 +183.064 1.529586 +185.0762 0.52204 +191.0437 0.178435 +193.0596 0.160575 +193.0763 0.110135 +199.0376 0.369716 +219.0438 0.877231 +220.0702 1.654367 +227.0691 0.697358 +232.0518 0.116763 +245.0595 0.104314 +247.0748 100 +265.0856 0.582938 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +116.0496 2.294016 +117.0573 0.505923 +118.0653 0.23328 +119.049 0.1402 +128.0495 0.183948 +130.0652 1.067813 +131.0731 3.014935 +132.0445 0.680069 +132.0809 4.43133 +143.0367 0.710291 +145.026 3.4666 +146.0601 8.049923 +147.068 0.320011 +148.0759 0.309625 +162.0917 1.578457 +173.0322 0.49772 +174.055 0.444477 +175.0629 1.294505 +178.0866 1.1652 +186.0527 66.323577 +188.0974 0.218497 +206.0813 100 +333.1225 0.194699 +377.1106 0.274087 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +134.0107 0.775441 +146.976 1.321563 +171.9708 1.177699 +172.9553 100 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +79.0544 0.537028 +89.0387 1.516391 +90.0468 0.531812 +91.0543 11.285215 +103.0543 1.709112 +105.07 6.37516 +115.0542 0.863231 +116.0495 60.896376 +117.0573 15.032001 +118.0652 15.61364 +119.0492 3.927795 +119.0604 0.635399 +128.0498 0.66271 +130.0652 7.397745 +131.073 60.522733 +132.0444 11.298131 +132.0808 18.718324 +133.0522 0.900239 +134.0602 0.838396 +143.0367 5.330461 +144.0444 0.674502 +145.026 43.136377 +146.0601 32.561458 +147.0679 10.678124 +148.0758 1.437012 +159.0416 1.469186 +161.0472 6.8027 +173.0322 24.011659 +174.0551 1.124919 +175.063 2.207018 +178.0861 1.52553 +186.0526 100 +188.0969 0.972807 +188.1092 0.552361 +206.0813 8.99279 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +328.1221 100 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +72.0557 1.141669 +77.0385 17.180977 +79.0542 8.965926 +83.024 4.938198 +89.0385 4.555235 +91.0541 0.876742 +92.0495 5.233513 +93.0572 0.983175 +95.0491 2.40298 +103.054 0.877031 +104.0494 100 +105.0446 6.39837 +105.0572 9.611794 +106.065 5.120548 +107.0603 2.170626 +116.0492 0.736926 +117.0446 1.847953 +117.0573 0.552482 +118.0525 6.60492 +118.0653 0.722435 +119.0603 2.294851 +130.065 4.69516 +131.0602 0.692299 +134.0711 2.364741 +145.0396 1.915498 +158.0713 1.739608 +159.079 6.941036 +174.0786 7.051781 +175.0977 32.111945 +187.0742 0.60938 +203.0925 3.544631 + +# SampleName = Simetryn +# InChI = InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = MGLWZSOBALDPEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000001011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +71.0604 10.011082 +74.006 2.880284 +91.0326 1.04028 +96.0557 35.351243 +102.0373 1.959811 +110.0459 0.100577 +113.0824 1.364889 +116.0278 10.748839 +124.087 69.728637 +138.0776 1.533313 +141.1136 1.147928 +144.0591 43.501794 +158.0496 0.589401 +159.0702 0.158741 +166.1089 20.461129 +168.1247 0.240841 +186.0809 11.120189 +198.0803 0.137034 +199.089 0.469683 +214.1122 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +89.0385 0.200076 +125.0151 100 +240.0784 0.255347 + +# SampleName = Trifloxystrobin +# InChI = InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +# InChIKey = ONCZDRURRATYFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032251999982690904 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.137 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000001000000000000000001000000000000000000000000000010000001000000000010001110000001000111101100000010001111000100010001011101110011001111101111111000000000000000000000000000 +79.0543 0.815014 +89.0387 14.276147 +90.0465 7.512255 +91.0543 17.618604 +103.0544 2.442256 +105.07 2.346083 +115.0545 0.760065 +116.0496 44.521559 +117.0573 22.107513 +118.0652 15.452499 +119.0493 1.857164 +119.0603 0.368425 +128.0494 0.673066 +130.0652 19.633936 +131.073 29.332787 +132.0445 10.082297 +132.0808 4.369321 +133.0522 0.985108 +134.0602 0.495002 +143.0367 2.404432 +144.0447 0.33684 +145.026 100 +146.0601 8.414308 +147.0678 1.76141 +148.0753 0.631773 +159.0419 1.416154 +161.0471 3.188004 +173.0323 8.277663 +186.0526 9.694017 + +# SampleName = Pyrazophos +# InChI = InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 +# InChIKey = JOOMJVFZQRQWKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004369999999198626 +# MSLevel = MS2 +# IonizedPrecursorMass = 374.0934 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000100000000000010100000100010111010000100010111110011001100110111001001111111110100000011011111010111001111101111111000000000000000000000000000 +80.9737 0.293142 +96.9509 6.299971 +98.9841 0.20035 +113.9536 7.885306 +114.9614 9.37158 +133.0638 0.21191 +142.9926 0.916397 +148.0507 1.630195 +150.0665 0.223566 +151.0506 0.239655 +155.0475 0.116268 +159.0429 0.902467 +165.0118 0.436625 +166.0613 1.697036 +167.0455 0.164527 +170.0163 0.141195 +176.0456 23.380167 +177.0296 0.993159 +177.0534 10.545968 +178.0608 0.242832 +183.0224 6.692325 +192.0229 2.042005 +194.0561 100 +195.0593 0.712881 +205.0847 6.053339 +208.0178 2.897964 +209.0382 0.782236 +210.0333 8.321491 +211.0537 5.222424 +222.0874 39.371389 +236.0491 2.121514 +238.0646 4.56675 +253.9786 1.293555 +256.0125 0.721858 +271.9893 2.867538 +300.0206 1.070747 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +118.9683 9.618455 +119.9761 19.172855 +120.9601 100 +135.0815 10.877129 +174.1289 5.061369 +177.0101 3.479083 +192.0336 54.528145 +199.1367 2.769315 +232.1348 2.144986 +238.0544 2.415975 +248.1656 2.196223 +256.0649 12.617316 +264.1606 1.973291 +296.0962 23.076734 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +72.0443 0.660182 +72.0556 1.217295 +77.0386 3.46236 +79.0542 4.848919 +83.024 2.996823 +89.0386 2.683097 +91.054 0.279671 +92.0495 1.539358 +93.0576 0.306745 +95.0495 0.381015 +100.0505 0.450533 +103.0544 0.399068 +104.0495 28.021867 +105.0447 1.195279 +105.0573 2.934885 +106.0651 6.819486 +107.0603 0.651697 +116.0495 0.588098 +117.0447 0.995398 +117.0572 0.456758 +118.0524 0.27454 +118.0654 0.485282 +119.0604 1.434955 +120.0807 0.339243 +130.0651 3.762228 +131.0604 0.356381 +132.068 0.362563 +134.0713 2.638571 +143.0605 0.385452 +145.0396 6.41759 +158.0713 3.400706 +159.0791 3.262647 +160.0628 0.168476 +173.0711 0.228573 +174.0787 20.152879 +175.0977 100 +186.0661 0.745544 +187.074 0.672157 +203.0927 56.502585 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +71.0603 25.481877 +79.0058 4.811219 +90.0105 2.031993 +96.0556 49.508244 +104.001 100 +107.0374 0.5367 +124.0869 24.217702 +132.0322 39.09649 +138.0774 3.618293 +146.0229 3.06732 +166.1088 4.880699 +174.0541 6.770664 +202.0855 5.86135 + +# SampleName = Atrazine-desethyl +# InChI = InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +# InChIKey = DFWFIQKMSFGDCQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04899999998997373 +# MSLevel = MS2 +# IonizedPrecursorMass = 188.0697 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000011011010000001000000000010000100110000100000011110000000010110010000100000111100001010110101000000000000000000000000000 +79.0058 45.394849 +86.0352 0.26687 +104.001 70.342245 +110.0461 13.681722 +128.0568 1.492462 +146.0227 100 +188.0699 2.737554 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +126.0108 0.388529 +127.0183 100 +132.9606 0.324772 +159.9716 20.09138 +161.9872 53.221946 +172.9668 0.4154 +187.9665 5.098654 +204.9931 5.555925 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +68.0243 2.077492 +71.0603 0.463288 +96.0556 8.551743 +104.001 4.812898 +107.037 0.409872 +124.0869 100 +132.0322 61.031372 +138.0774 0.675325 +146.0226 1.040033 +166.1087 15.372151 +174.054 45.24572 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +77.0386 29.62662 +91.0542 59.724978 +93.0699 33.315908 +107.0491 36.939655 +121.0648 100 +122.0726 69.376791 +154.045 7.320212 + +# SampleName = Pirimiphos-methyl +# InChI = InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 +# InChIKey = QHOQHJPRIBSPCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0958 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100010000000000000000001000000000000000010100000100010011000110100011000110101000100010111011001110101100100101011001111010111001011111111111000000000000000000000000000 +84.0444 34.464692 +96.9508 68.212572 +98.984 12.570452 +100.0215 100 +114.9614 52.945569 +153.1019 24.557038 +169.0794 77.123467 +188.1164 15.028112 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +111.9949 0.377244 +139.9898 5.147513 +271.0863 0.16114 +307.0632 100 + +# SampleName = Terbutylazine-desethyl +# InChI = InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +# InChIKey = LMKQNTMFZLAJDV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000001000000011011010000001000000000010000100110000100000011110000000010110010001100000111100001010110101000000000000000000000000000 +71.0604 8.807078 +79.0058 2.320585 +90.0105 1.401652 +96.0556 27.574957 +104.001 31.250849 +107.037 0.505334 +124.0869 57.158798 +132.0322 74.871683 +138.0773 2.289612 +146.0227 1.987616 +166.1086 14.001681 +174.054 20.682462 +202.0853 100 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +68.0243 1.033777 +79.0057 9.438304 +90.0106 0.237041 +96.0556 6.769393 +104.001 1.231613 +110.046 0.613378 +132.0323 17.050151 +138.0774 6.386512 +146.0227 22.22563 +174.054 100 + +# SampleName = Linuron +# InChI = InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XKJMBINCVNINCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008919999970657955 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0192 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000100000000001000000000000100000000000000000000000000000000011000011000000001000001110000001100110010100001010010101000000111000100101000111000001111111111000000000000000000000000000 +159.9716 53.287885 +181.0164 0.652503 +182.0241 100 +187.9665 12.612168 +216.9929 2.295934 +218.0009 2.908977 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +198.0806 100 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +70.0399 1.057291 +146.9764 0.206242 +158.9762 100 +172.9555 11.24226 +190.9663 0.500619 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +95.0491 90.156385 +105.0446 67.868865 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +104.0494 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0698 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 2.079675 +104.0494 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +95.0491 81.091398 +105.0446 60.750938 +155.0854 1.864973 +166.0648 2.389455 +169.0507 3.097404 +183.0914 6.402141 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +118.0521 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0539 23.993022 +92.0491 8.875462 +119.0599 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +79.0414 1.50779 +91.0539 2.55669 +92.0491 16.384603 +96.044 0.253239 +118.0521 2.131367 +119.0599 100 +121.0391 0.247314 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0538 0.104589 +119.0598 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0541 65.762901 +92.0493 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +76.0179 46.713766 +79.0413 53.466696 +91.0413 56.293616 +92.0491 100 +117.0442 17.493305 +118.052 55.207003 +119.0598 33.153191 + +# SampleName = Benzimidazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) +# InChIKey = HYZJCKYKOHLVJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001010100010000000000001000010001000000000000001110010000000000010000101000101100001000011101000000000000000000000000000 +77.0383 3.111452 +91.0413 3.865317 +91.0539 0.987461 +92.0491 100 +95.0488 1.901862 +105.0443 1.909233 +118.0521 3.91487 +119.0599 53.332804 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +76.018 0.894291 +79.0414 13.172105 +91.0539 7.69012 +92.0491 78.006667 +96.0441 1.219721 +103.0287 1.447059 +117.0442 1.388718 +118.0521 20.08807 +119.0599 100 +121.0391 0.828382 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +86.0599 0.143129 +91.0541 100 +128.107 0.206249 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0539 100 +230.1166 17.81339 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 1.4847 +91.0542 18.064525 +103.0542 0.490487 +104.0495 0.746992 +105.0699 3.13696 +115.0541 0.59582 +116.062 2.439344 +120.0211 0.756361 +129.0699 5.718259 +131.0855 100 +132.0807 0.474406 +134.0365 0.314185 +146.0964 0.85003 +148.1119 0.81358 +158.0965 0.219974 +159.1038 0.282287 +160.1121 13.019133 +172.1123 0.533969 +174.1278 2.500488 +220.1696 8.792685 +250.0993 0.895924 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +74.0059 1.027854 +81.0448 0.73365 +83.0604 5.532031 +87.0263 0.618886 +91.0325 11.604495 +108.0556 5.94625 +114.0373 1.102946 +116.0277 3.240811 +125.0822 5.850168 +150.0775 3.068544 +156.0339 1.289729 +156.059 5.517439 +158.0496 0.360222 +168.034 0.12237 +170.0496 1.456343 +171.0701 0.896594 +183.0573 0.140108 +198.0807 100 + +# SampleName = Irgarol +# InChI = InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +# InChIKey = HDHLIWCXDDZUFH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000014760924 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1434 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100100000000000000000100010000000000000000101000000011011011000000100001000010000000100001100000111110000000010100010001100001111100011010110101000000000000000000000000000 +198.0806 100 + +# SampleName = Chlorfenvinphos +# InChI = InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8- +# InChIKey = FSAVDKDHPDSCTO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0045979999754308665 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9768 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000100000000001000000000001001100110100101000000000101010100010001010001010111011010101101111000000000000000000000000000 +98.9841 100 +127.0151 4.595631 +169.9684 71.31278 +198.9032 4.06695 +204.9373 42.571632 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +212.0838 0.413652 +252.1148 100 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +105.0336 27.010884 +120.0808 9.484394 +171.0421 3.648509 +178.0779 12.222105 +225.016 2.057548 +227.0667 11.354399 +247.0731 100 +275.0676 7.04456 +303.0629 2.084023 +306.1096 2.434628 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +71.0604 8.807078 +79.0058 2.320585 +90.0105 1.401652 +96.0556 27.574957 +104.001 31.250849 +107.037 0.505334 +124.0869 57.158798 +132.0322 74.871683 +138.0773 2.289612 +146.0227 1.987616 +166.1086 14.001681 +174.054 20.682462 +202.0853 100 + +# SampleName = Simazine +# InChI = InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +# InChIKey = ODCWYMIRDDJXKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.35999992179859E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.0854 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000111101011010110101000000000000000000000000000 +68.0243 2.158689 +96.0556 8.518281 +104.001 4.304136 +107.0368 0.477908 +124.0868 90.293193 +132.0322 55.549748 +138.0776 0.740989 +146.0227 0.684244 +166.1087 13.991807 +174.0539 40.150316 +202.0853 100 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +145.0254 0.462006 +236.0522 0.316377 +238.0478 28.640304 +239.0509 0.314063 +256.0585 9.462676 +266.0428 26.702434 +270.0742 0.573696 +337.079 32.93238 +357.0852 27.412694 +359.0806 100 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LUJOEAJASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2319 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +245.0845 13.329195 +249.1848 100 +273.2211 27.206145 + +# SampleName = CITRIC ACID TRIETHYL ESTER +# InChI = InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 +# InChIKey = DOOTYTYQINUNNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021020000019689178 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1282 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001000000000000000010100000000000010001100101000000001001011001000101111000010010011110101100010000000000000000000000000000 +87.0076 10.00358 +105.0182 19.715167 +111.0077 25.858578 +115.039 54.458478 +129.0182 39.894281 +133.0495 100 +139.0026 49.964097 +157.0495 70.283938 + +# SampleName = Phenylbenzimidazolesulfonic acid +# InChI = InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) +# InChIKey = UVCJGUGAGLDPAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03717999999253152 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0339 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000011100000001001000100111110110101000101010101010000100000001000011001100000100000001110111000110000110100101110101100001001011111000000000000000000000000000 +193.0769 11.388376 +273.0338 100 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.019590000022162712 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.0635 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +325.0637 100 + +# SampleName = Di(ethylhexyl) phthalate +# InChI = InChI=1S/C24H38O4/c1-5-9-11-15-19(7-3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3 +# InChIKey = JDFWAYHAYKODRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01430399998980647 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.2843 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000101110100001001011001000100011001011011010110101101111000000000000000000000000000 +149.0236 100 + +# SampleName = 4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL)-2H-CHROMEN-2-ONE +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +# InChIKey = PJVWKTKQMONHTI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0976 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +161.0243 100 +250.0635 7.363744 + +# SampleName = Metolachlor OXA +# InChI = InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) +# InChIKey = LNOOSYCKMKZOJB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017847999970399542 +# MSLevel = MS2 +# IonizedPrecursorMass = 278.1398 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000011010000000000001111101101000011001000000101101111001010111001111111111111000000000000000000000000000 +174.1286 15.948076 +199.1319 28.724756 +206.1551 100 + +# SampleName = N-Butylbenzenesulfonamide +# InChI = InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 +# InChIKey = IPRJXAGUEGOFGG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.0896 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001100000101000100000101010100001101111100010100000100000101000001001101101011011111111000000000000000000000000000 +71.0855 1.23515 +84.9743 0.168132 +102.0008 100 +158.0271 0.205012 + +# SampleName = N-Butylbenzenesulfonamide +# InChI = InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 +# InChIKey = IPRJXAGUEGOFGG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.0896 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001100000101000100000101010100001101111100010100000100000101000001001101101011011111111000000000000000000000000000 +71.0855 1.405835 +84.9744 0.108124 +102.0008 100 +158.0274 0.140907 + +# SampleName = Metolachlor ESA +# InChI = InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) +# InChIKey = CIGKZVUEZXGYSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017835999983617512 +# MSLevel = MS2 +# IonizedPrecursorMass = 328.1224 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100000101000100000001000110110011010100001010101111101101000010101010101101101111001010111001111111111111000000000000000000000000000 +118.9682 9.77012 +119.9761 20.869706 +120.96 100 +135.0816 10.191508 +174.1289 5.014333 +177.0099 3.408253 +192.0336 46.908453 +199.1364 3.725166 +232.1343 2.729856 +238.0538 1.621562 +248.1655 2.16167 +256.065 14.275609 +264.1602 2.93787 +296.0961 24.747593 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +164.9195 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +77.0387 3.574993 +79.0542 22.419326 +106.0652 24.652097 +134.0713 100 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +91.0542 100 +119.0603 21.514227 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +127.0183 2.842283 +161.9872 100 +187.9665 10.507269 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9726 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +55.0542 0.188435 +73.0648 0.218966 +89.0386 0.131762 +100.0757 2.101392 +114.055 0.660037 +125.0152 100 +128.0705 12.635352 +140.0261 1.789779 +204.1017 0.135416 + +# SampleName = Triisobutyl phosphate +# InChI = InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +# InChIKey = HRKAMJBPFPHCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02802600005225031 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.172 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000001000000010000000000000000000000000001000100100100100000000101010100000001011000010110001010101100010000000000000000000000000000 +98.9842 100 +155.0468 33.385769 +211.1092 43.243111 + +# SampleName = Methiocarb +# InChI = InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +# InChIKey = YFBPRJGDJKVWAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0896 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000010000100000000000001001000000100001000000000000100010110001010001001100000000000101011000011010001111111111000000000000000000000000000 +77.0388 1.983127 +91.0542 15.124813 +93.0699 10.026213 +121.0647 100 +122.0726 31.58178 +154.0441 2.271291 +169.068 6.207687 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0573 5.056736 +126.0109 1.580336 +127.0185 12.714169 +128.0263 68.283746 +154.0054 3.664937 +161.9873 100 +187.9667 1.998658 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.030051999999614054 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9708 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +159.9726 100 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 0.85945 +91.0542 100 +103.0543 3.255488 +104.0495 3.849176 +105.0699 9.436376 +115.0542 4.502327 +116.062 19.740744 +129.0698 17.207708 +131.0854 67.490879 +132.0807 1.286855 +146.0961 1.875581 +148.1121 1.340836 +158.0965 1.427148 +159.1041 0.749536 +160.1121 12.261635 +172.1123 0.636999 +174.1277 1.303108 + +# SampleName = 2-MERCAPTOBENZIMIDAZOLE +# InChI = InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10) +# InChIKey = YHMYGUUIMTVXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000010000110000000001010101010000100000001000010001100000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +93.0573 51.483423 +118.0526 34.039407 +151.0324 100 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.030051999999614054 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9708 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +159.9727 100 +197.9491 69.085253 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +77.0386 23.648103 +95.0045 10.480923 +95.0491 11.112751 +105.0447 26.790454 +129.0699 8.729528 +154.0778 11.540377 +171.0358 16.27438 +173.0515 50.154042 +183.0358 14.286868 +201.0464 82.264101 +219.0568 100 +233.0724 3.383284 +279.0931 1.954638 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +86.06 28.098396 +91.0542 43.635835 +100.1121 0.797346 +128.1069 100 +144.0839 0.517655 +176.1433 0.332886 +192.1746 5.22691 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0651 3.095292 +84.0444 36.046162 +108.0805 0.164298 +112.0754 0.118128 +136.0757 0.134518 +138.0789 0.352342 +153.1021 100 + +# SampleName = Pethoxamide +# InChI = InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +# InChIKey = CSWIKHNSBZVWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.1412 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010000000000000000000000010100000000110000010010001100100011111101011100010001011001010001001001001111001111111111111000000000000000000000000000 +73.0648 0.577529 +91.0541 0.747293 +116.0617 0.148547 +120.0211 0.300239 +129.0699 0.666357 +131.0855 16.925575 +134.0367 4.431759 +148.0525 0.598083 +176.1069 0.742488 +214.1219 0.205919 +220.1697 1.914008 +250.0991 100 +260.1645 0.398892 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03188400000908587 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.0401 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +131.0503 100 + +# SampleName = N-ETHYL-P-TOLUENESULFONAMIDE +# InChI = InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3 +# InChIKey = OHPZPBNDOVQJMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02434400002471193 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.074 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001100000100000100000101000100000101001000010100000100000101000001000111101011011111111000000000000000000000000000 +91.0542 57.937587 +109.0648 7.203739 +119.0603 100 +120.0574 0.704984 +155.0162 3.448321 + +# SampleName = Tris(2-chloroethyl)phosphate +# InChI = InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 +# InChIKey = HQUQLFOMPYWACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04546600001731349 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.9612 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001100110100100000100000101010101010001010000011100001010101000010000000000000000000000000000 +98.9841 100 + +# SampleName = Monobenzyl phthalate +# InChI = InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) +# InChIKey = XIKIUQUXDNHBFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03486399998564593 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100100000000001011000000000101110001110001001110101001111000000000000000000000000000 +91.0543 100 +149.0233 0.705849 +239.0706 1.580597 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03188400000908587 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.0401 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +131.0502 30.605693 +175.0401 100 + +# SampleName = 2-METHYLBENZOTHIAZOLE +# InChI = InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +# InChIKey = DXYYSGDWQCSKKO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0037760000282105466 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0372 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +109.0107 100 + +# SampleName = Monoethyl phthalate +# InChI = InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12) +# InChIKey = YWWHKOHZGJFMIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101110001010001001110101101111000000000000000000000000000 +121.0285 5.027786 +149.0234 100 + +# SampleName = 2-METHYLBENZOTHIAZOLE +# InChI = InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +# InChIKey = DXYYSGDWQCSKKO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0037760000282105466 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0372 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +109.0107 71.807098 +121.0397 1.585503 +150.0373 100 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +121.0285 41.152773 +121.0397 22.103199 +149.0233 100 + +# SampleName = 2-Isopropylthioxanthon +# InChI = InChI=1S/C16H14OS/c1-10(2)11-7-5-9-14-15(11)16(17)12-6-3-4-8-13(12)18-14/h3-10H,1-2H3 +# InChIKey = YIKSHDNOAYSSPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012067999989540112 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0838 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000010000001000000100000000010010001000000100000000000010100000000010000011100011010100000101111000000000000000000000000000 +184.0341 52.282439 +185.042 7.210454 +213.0368 100 +239.0525 8.836778 +240.0606 0.880368 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +149.0233 100 +205.086 36.23621 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +77.0386 23.971988 +79.0542 46.050455 +105.0447 14.903316 +106.0652 24.014311 +134.0713 100 + +# SampleName = 4-Benzophenone +# InChI = InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) +# InChIKey = CXVGEDCSTKKODG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.016896000033739256 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0282 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000110001000000001000100000110000000000111100110000100110011110101010100101101111000000000000000000000000000 +307.028 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0651 15.068138 +84.0443 100 +108.0811 0.304652 +112.0756 0.313639 +138.0788 1.915729 +153.102 42.009987 + +# SampleName = Quinoxyfen +# InChI = InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +# InChIKey = WRPIRSINYZBGPK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02654400003621049 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.004 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000000000001000000000110010101010000010000000100011100000010010000011100001010001100011111000000000000000000000000000 +75.023 3.872977 +95.0292 4.24804 +113.0397 1.787366 +122.9997 5.387915 +123.0353 27.686557 +150.0106 12.879743 +162.0106 55.12586 +166.0053 0.492226 +168.0213 2.308466 +178.0057 0.783787 +178.0168 3.475907 +183.9716 1.727545 +184.9794 10.691838 +188.0251 0.323874 +195.9719 1.020168 +196.9794 100 +209.0637 5.686115 +210.0715 3.945844 +212.9744 1.136226 +213.9821 74.28637 +217.0214 1.552076 +225.034 3.59812 +228.9692 7.942478 +237.0586 11.559166 +238.0666 1.457389 +244.0325 6.711308 +245.0404 10.176112 +253.0292 1.798607 +254.0367 0.931669 +256.0323 0.496748 +260.0036 0.49647 +272.0274 16.589502 +280.0091 0.916885 +287.9977 0.778932 +308.004 4.922711 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +247.0748 2.17919 +304.0961 1.467756 +332.0905 100 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020115999973313592 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.0546 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +77.0386 0.62574 +79.0543 2.396655 +81.0699 1.207689 +91.0542 1.037725 +93.0699 1.761764 +103.0543 2.828582 +105.0699 19.253045 +107.0491 0.677239 +115.0543 1.716033 +121.0648 18.084204 +131.0491 0.865944 +132.0571 0.23262 +133.0648 4.247677 +134.0362 0.101558 +135.0442 0.226078 +143.0603 0.2988 +149.0597 3.166414 +177.0545 100 + +# SampleName = Quinoxyfen +# InChI = InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +# InChIKey = WRPIRSINYZBGPK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02654400003621049 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.004 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000000000001000000000110010101010000010000000100011100000010010000011100001010001100011111000000000000000000000000000 +150.0106 0.54747 +162.0105 0.254001 +183.9718 0.270687 +188.0258 0.163135 +196.9795 15.576941 +209.0632 0.222942 +213.9822 3.6918 +217.0218 0.241418 +219.0245 0.360576 +225.0339 0.182002 +228.9684 0.142769 +237.0585 1.357367 +238.0674 0.361824 +244.0325 7.414293 +245.0404 9.797607 +253.0286 0.572225 +254.037 1.296374 +256.033 0.198909 +260.0031 0.365714 +272.0273 100 +273.036 0.648984 +280.0091 9.249893 +287.9979 9.157707 +308.0041 0.495202 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +86.06 27.397379 +91.0542 36.440734 +100.1121 0.840464 +128.1069 100 +144.0844 0.372051 +176.1431 0.195154 +192.1747 4.659385 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +173.0513 0.631394 +201.0465 100 +219.057 13.57425 +233.0726 2.78977 +279.0936 1.07903 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +71.0603 18.015666 +79.0057 51.961276 +90.0108 1.97738 +96.0556 65.865654 +104.0009 100 +110.0461 8.345806 +132.0322 58.980371 +138.0774 17.968755 +146.0227 49.344144 +174.0539 90.732766 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +103.0542 2.799413 +131.0488 2.485878 +171.0418 4.47394 +199.0368 8.596391 +225.0163 6.921865 +247.0731 24.070901 +256.0582 11.424918 +257.0774 52.459204 +275.0678 68.372237 +277.0835 79.83587 +288.1 5.971198 +303.0629 100 +306.1101 93.0696 +314.099 6.992284 +316.0942 13.298357 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +123.0354 0.62213 +145.026 1.673559 +163.0367 0.120534 +173.0323 4.41187 +183.0418 0.890081 +188.0508 0.203309 +190.0466 1.917129 +210.0527 3.717893 +218.0415 0.855129 +236.0522 1.007977 +238.0475 100 +239.0512 0.182753 +256.0582 36.942263 +270.0747 0.302295 +289.0773 0.744526 +337.0781 0.163601 +359.0802 20.419259 + +# SampleName = Tri(butoxyethyl)phosphate +# InChI = InChI=1S/C18H39O7P/c1-7-10-13-20-16(4)23-26(19,24-17(5)21-14-11-8-2)25-18(6)22-15-12-9-3/h16-18H,7-15H2,1-6H3 +# InChIKey = BGNTUSKZDOUZCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016217999927903293 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.2506 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000010000000000001000101100101110100001101000101000001011000011110001010101100010000000000000000000000000000 +83.0855 12.177572 +98.9841 100 +124.9997 18.376363 +143.01 7.601526 + +# SampleName = Prometryn +# InChI = InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) +# InChIKey = AAEVYOVXGOFMJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007392000043182634 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1434 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000100001000010000000100000100000011110000000010100010001100000111100001010110101000000000000000000000000000 +74.0059 0.735506 +85.0509 1.789982 +91.0324 2.1004 +110.0461 1.334272 +110.0714 1.590991 +116.0277 8.548093 +127.0979 0.350375 +152.0931 1.372226 +152.1184 0.814025 +158.0495 100 +200.0964 58.318814 +242.1434 24.512989 + +# SampleName = Propiconazole +# InChI = InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +# InChIKey = STJLVHWMYQXCPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04185599999573242 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.0771 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000010010000001001010110010001000000111100100100011101101100101111110011001010011000101001101011011111111111000000000000000000000000000 +70.0399 1.301469 +146.9764 0.17246 +158.9762 100 +172.9555 6.142769 +172.9919 0.352521 +186.9712 4.068882 +188.1048 0.286267 +190.966 2.941 +204.9828 0.206583 +256.0048 0.358871 +259.0281 0.354543 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +131.0492 3.59363 +171.0422 5.537967 +199.0369 8.386251 +225.0157 6.796603 +247.0731 22.07659 +256.0576 11.680437 +257.0774 52.570543 +275.0679 60.455343 +277.0833 76.672515 +288.1002 3.612905 +303.063 100 +306.11 93.803196 +314.0985 7.139908 +316.0944 14.345382 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +91.0542 6.372003 +119.0604 15.920257 +155.0161 100 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0393480000298041 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1049 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +103.0541 4.130378 +105.0336 22.815237 +120.0807 7.958482 +178.0777 100 +227.0668 60.801995 +247.0733 21.83016 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +236.0524 0.404168 +238.0475 26.09371 +256.0582 9.470556 +266.0424 26.183163 +270.0737 0.540073 +337.0785 31.341551 +357.0847 28.229568 +359.0802 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +71.0855 1.23515 +84.9743 0.168132 +102.0008 100 +158.0271 0.205012 +214.1261 52.069372 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9726 100 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +134.0612 0.70314 +145.0272 2.776793 +171.0322 0.974412 +183.0302 2.060424 +185.022 6.911734 +186.0563 4.068186 +198.0538 4.292673 +214.0246 1.123845 +227.0682 1.943136 +235.0574 0.936411 +239.0201 1.069034 +245.0583 0.663349 +247.0741 100 +254.043 2.151866 +255.0619 2.682149 +259.0743 1.522157 +272.0729 0.604894 +273.0766 1.658088 +274.0611 3.386911 +275.0689 38.153825 +277.0844 0.837933 +286.0846 2.667741 +304.0955 24.961962 +316.0588 1.601592 +317.0668 15.335872 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +332.0903 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9727 100 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0573 3.926736 +126.0104 1.465903 +127.0183 13.225621 +128.0262 62.049476 +154.0054 3.869253 +161.9872 100 +187.9666 2.844971 + +# SampleName = Picolinafen +# InChI = InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +# InChIKey = CWKFPEBMTGKLKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03349600001456565 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.0908 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000001100000001000010010010000000110010110001010100011100000111010100111100001010001111011111000000000000000000000000000 +123.0354 6.168622 +145.026 100 +163.0362 0.701253 +173.0322 24.905062 +183.0417 9.3928 +188.0508 1.464896 +190.0464 15.860702 +210.0525 18.203869 +218.0413 1.837427 +238.0475 51.361289 +239.0509 4.89116 +256.0582 0.834261 +289.0771 0.588452 +359.0795 0.295192 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +115.0543 0.333775 +128.0618 0.182973 +129.0699 0.584465 +142.0778 0.744086 +143.0489 0.186838 +152.0624 0.233608 +153.0699 5.818772 +154.0777 7.748033 +155.0855 6.449156 +156.0567 0.770015 +157.0648 0.806809 +158.0726 7.912051 +169.0646 0.508645 +170.0726 26.042359 +181.076 1.213056 +185.096 100 +189.1019 0.995095 +201.1028 0.280045 + +# SampleName = Monobenzyl phthalate +# InChI = InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) +# InChIKey = XIKIUQUXDNHBFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03486399998564593 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100100000000001011000000000101110001110001001110101001111000000000000000000000000000 +91.0543 100 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +252.1148 100 + +# SampleName = Flurtamone +# InChI = InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 +# InChIKey = NYRMIJKDBAQCHC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01265199995259536 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.0904 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000001000000000000000000001001000010000001000010000000001000100000010000010011001101000000110010100001000010010100000110010000011100101110101111111111000000000000000000000000000 +134.0611 1.05948 +145.0271 4.120847 +171.0326 1.350087 +183.0303 2.173556 +185.022 7.661361 +186.0561 3.567417 +198.0537 4.280024 +214.0248 2.958169 +227.068 2.210456 +235.0571 1.089183 +239.0199 1.107687 +245.0585 1.02371 +247.0741 100 +254.043 2.608425 +255.0619 2.676446 +259.0743 2.012746 +272.0719 1.031069 +273.0772 2.892355 +274.0611 5.157875 +275.0689 37.672626 +277.085 1.101369 +286.0849 3.473425 +304.0956 24.228906 +316.0594 4.082906 +317.0669 20.87896 +332.0907 5.009592 + +# SampleName = 2-METHYLBENZOTHIAZOLE +# InChI = InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +# InChIKey = DXYYSGDWQCSKKO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0037760000282105466 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0372 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +109.0106 64.980659 +150.0372 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +115.0542 20.954154 +128.062 7.419322 +129.0699 7.704048 +141.07 11.607788 +142.0777 24.155839 +143.0493 4.407154 +152.0621 15.895266 +153.0699 40.719803 +154.0777 40.836313 +155.0855 19.105754 +156.0573 2.095935 +157.0648 1.285475 +158.0726 18.884845 +169.0648 22.220691 +170.0726 100 +181.0761 10.894482 +185.0961 32.687396 +201.1025 0.597409 + +# SampleName = Fenuron +# InChI = InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) +# InChIKey = XXOYNJXVWVNOOJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000110000001000000000000100010100001010010001000000101000100101000111000001110111111000000000000000000000000000 +72.0443 100 +92.0494 8.066473 +105.0446 2.534762 +120.0442 4.427341 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03188400000908587 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.0401 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +175.0401 100 + +# SampleName = Phenylbenzimidazolesulfonic acid +# InChI = InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) +# InChIKey = UVCJGUGAGLDPAA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010819999999966967 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.0485 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000011100000001001000100111110110101000101010101010000100000001000011001100000100000001110111000110000110100101110101100001001011111000000000000000000000000000 +108.0443 1.175583 +148.9907 2.377631 +193.0759 2.234484 +194.0839 100 +195.0916 51.979183 +210.0789 2.964158 +211.0865 31.433801 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006540000015320402 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0665 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +70.0399 100 +116.0621 1.058591 +125.0152 97.320147 +139.0309 7.017184 +142.0778 2.55128 +151.0309 6.025451 +153.07 3.051646 +154.0777 5.427851 +177.0463 1.740247 +189.0461 3.698533 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.019590000022162712 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.0635 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +325.0631 100 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +160.0505 100 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03188400000908587 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.0401 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +175.0401 100 + +# SampleName = Clomazone +# InChI = InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +# InChIKey = KIEDNEWSYUYDSN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01763200000937104 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.0786 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000100000000001000000000000000000000000000000001000000001000011011000000010001010010101100101100011111100101001110100111001010011000011000111001111111111111000000000000000000000000000 +55.0542 0.200371 +73.0648 0.221331 +89.0383 0.20137 +100.0757 2.206494 +114.0549 0.687207 +125.0152 100 +128.0704 14.041168 +140.0261 1.605538 +204.1014 0.119087 +240.0785 3.225868 + +# SampleName = 2,6-Dichlorobenzamide +# InChI = InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +# InChIKey = JHSPCUHPSIUQRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004860000018425126 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.9821 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000000000000000001000000001000010000000000100010010000001010000001000010010000100001000001100001100011111000000000000000000000000000 +146.9758 0.899431 +171.9715 5.303637 +172.9555 100 + +# SampleName = 4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL)-2H-CHROMEN-2-ONE +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +# InChIKey = PJVWKTKQMONHTI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0976 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +161.0244 100 +250.0632 7.887208 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +95.0493 0.167472 +98.984 0.19427 +141.0702 0.128705 +143.0856 0.46575 +151.0544 1.194473 +152.0621 15.347781 +153.0699 26.316272 +154.0743 0.411098 +157.0052 0.403526 +168.057 2.768877 +169.0648 0.737359 +170.0726 0.347422 +171.0806 9.456718 +175.0156 3.455454 +179.0606 0.468305 +181.0763 0.351411 +187.0313 0.448357 +202.078 2.441663 +203.0861 0.559622 +215.0257 100 +226.0783 0.248116 +227.0858 4.515761 +228.0934 30.573059 +229.1013 30.491332 +233.0362 94.715379 +247.0521 1.672904 +251.0469 31.79345 +265.0627 0.416014 +291.0573 11.135676 +309.0679 12.058206 +327.0789 0.426668 + +# SampleName = N-Butylbenzenesulfonamide +# InChI = InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 +# InChIKey = IPRJXAGUEGOFGG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.0896 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001100000101000100000101010100001101111100010100000100000101000001001101101011011111111000000000000000000000000000 +71.0855 9.326675 +102.0008 100 + +# SampleName = Tris(1-chloro-2-propyl)phosphate +# InChI = InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +# InChIKey = KVMPUXDNESXNOH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004725999986021634 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0081 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001100110000100100000000101000101010001011000010110011010101100010000000000000000000000000000 +98.9841 100 + +# SampleName = 4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL)-2H-CHROMEN-2-ONE +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +# InChIKey = PJVWKTKQMONHTI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0349919999962367 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1121 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +121.0285 0.319988 +129.0699 1.119565 +147.0805 11.796419 +163.0389 100 +189.0546 0.243651 +251.0703 26.652327 +291.1016 5.80295 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +141.0703 0.130849 +143.0859 0.228464 +151.0545 0.491951 +152.0622 6.088976 +153.07 10.434096 +157.0056 0.157564 +168.0572 1.179032 +169.0651 0.275523 +170.0729 0.172608 +171.0807 3.921136 +175.0158 1.309546 +179.0609 0.255095 +181.0767 0.204188 +202.0779 0.841971 +203.0861 0.200554 +215.0259 40.875575 +226.0783 0.121588 +227.0859 2.106249 +228.0936 13.20876 +229.1014 13.420474 +233.0364 41.017398 +247.0522 0.566097 +251.0471 12.958219 +265.0629 0.125658 +291.0576 4.497522 +309.0682 4.977209 +327.0787 100 + +# SampleName = Prosulfocarb +# InChI = InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +# InChIKey = NQLVQOSNDJXLKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03870800000527197 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1417 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000010000000000000000000000000000000001000110100000000000100000101011101101100010000011000000001000001001111001111010111111000000000000000000000000000 +91.0541 100 + +# SampleName = Prothioconazole-desethio +# InChI = InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +# InChIKey = HHUQPWODPBDTLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006540000015320402 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.0665 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000100000000000011000000001010110010001001100111100100110010001100000101110111011001010011100101001101011011110011111000000000000000000000000000 +125.0152 100 +139.0307 3.136544 +151.0308 6.805346 +153.0699 8.059042 +154.0777 10.122381 +158.9763 7.899746 +163.031 3.839025 +177.0462 3.778071 +179.0622 2.792808 +189.0465 96.685729 +196.992 3.555715 +225.0234 14.338449 +294.0562 10.609615 + +# SampleName = BENZYLAMINE +# InChI = InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 +# InChIKey = WGQKYBSKWIADBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100000000000100000000010000000000000001000001000101101011010011101000000000000000000000000000 +91.0542 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0386 0.328202 +95.0492 0.186832 +103.0543 6.023623 +105.0448 0.122981 +128.0497 0.542699 +130.065 100 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +198.0837 21.811053 +231.0566 54.115371 +245.1086 95.544268 +314.1305 44.734229 +332.141 100 + +# SampleName = Mono-iso-butyl phthalate +# InChI = InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14) +# InChIKey = RZJSUWQGFCHNFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000100100100000001001000000000101110001010011001110101101111000000000000000000000000000 +121.0285 48.857528 +149.0233 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +118.0409 100 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +77.0383 0.101401 +105.0336 0.416254 +109.0107 0.732417 +136.0214 100 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +121.0286 1.928519 +149.0233 100 + +# SampleName = 2-Isopropylthioxanthon +# InChI = InChI=1S/C16H14OS/c1-10(2)11-7-5-9-14-15(11)16(17)12-6-3-4-8-13(12)18-14/h3-10H,1-2H3 +# InChIKey = YIKSHDNOAYSSPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012067999989540112 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0838 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000010000001000000100000000010010001000000100000000000010100000000010000011100011010100000101111000000000000000000000000000 +184.0341 0.714066 +185.042 0.348929 +213.0367 100 +239.0527 0.556626 +240.0604 1.268896 +255.0838 11.850522 + +# SampleName = N-Butylbenzenesulfonamide +# InChI = InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 +# InChIKey = IPRJXAGUEGOFGG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025719999996454135 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.0896 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001100000101000100000101010100001101111100010100000100000101000001001101101011011111111000000000000000000000000000 +71.0855 3.103654 +83.9902 1.197639 +84.9742 1.347197 +102.0008 100 + +# SampleName = Tetrachlorosalicylanilide +# InChI = InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) +# InChIKey = BDOBMVIEWHZYDL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013184000010824093 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.9158 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001000000001010010000100000100010010010001010000011100010111000100011100001010001111011111000000000000000000000000000 +160.9567 10.43017 +197.947 30.795523 +347.9157 100 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +135.0136 1.70727 +136.0215 2.856127 +150.0376 0.626092 +166.9857 100 +182.0092 26.475812 + +# SampleName = Tetrachlorosalicylanilide +# InChI = InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) +# InChIKey = BDOBMVIEWHZYDL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013184000010824093 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.9158 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001000000001010010000100000100010010010001010000011100010111000100011100001010001111011111000000000000000000000000000 +160.9567 100 +185.9514 4.6495 + +# SampleName = N-ETHYL-P-TOLUENESULFONAMIDE +# InChI = InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3 +# InChIKey = OHPZPBNDOVQJMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02434400002471193 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.074 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001100000100000100000101000100000101001000010100000100000101000001000111101011011111111000000000000000000000000000 +91.0542 8.712435 +109.0649 0.74532 +119.0604 17.381862 +120.0574 0.134669 +155.0161 100 +172.0426 0.573082 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +80.0495 7.226447 +81.0335 0.59015 +90.0339 0.374246 +108.0445 0.782562 +136.0505 100 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +79.0543 81.230018 +106.0651 100 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +72.0444 2.632167 +72.081 0.156643 +91.0542 5.231773 +100.0757 3.439236 +109.0648 0.691768 +118.0651 0.273936 +119.0491 100 +192.1382 17.870027 + +# SampleName = 4-Benzophenone +# InChI = InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) +# InChIKey = CXVGEDCSTKKODG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.016896000033739256 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0282 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000110001000000001000100000110000000000111100110000100110011110101010100101101111000000000000000000000000000 +307.0282 100 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +80.0495 100 +108.0442 13.637304 +136.0507 22.534288 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +72.0444 2.94627 +91.0542 60.915261 +100.0757 1.244154 +109.0648 6.262425 +118.0651 2.43007 +119.0491 100 +119.0603 32.250139 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +92.0496 3.144809 +120.0557 100 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +92.0495 14.823916 +120.0556 100 + +# SampleName = CITRIC ACID TRIETHYL ESTER +# InChI = InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 +# InChIKey = DOOTYTYQINUNNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021020000019689178 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1282 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001000000000000000010100000000000010001100101000000001001011001000101111000010010011110101100010000000000000000000000000000 +87.0077 29.533405 +105.0183 8.058445 +111.0077 100 +115.0388 18.26165 +129.0183 19.146363 +133.0495 40.911031 +139.0026 47.152174 +198.0792 10.866604 + +# SampleName = 2-METHYLBENZOTHIAZOLE +# InChI = InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +# InChIKey = DXYYSGDWQCSKKO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0037760000282105466 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0372 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +109.0107 5.644337 +121.0398 0.274444 +150.0373 100 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +185.096 100 +189.1021 3.928136 +201.1015 0.295326 + +# SampleName = Tris(1-chloro-2-propyl)phosphate +# InChI = InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +# InChIKey = KVMPUXDNESXNOH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004725999986021634 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0081 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001100110000100100000000101000101010001011000010110011010101100010000000000000000000000000000 +98.9841 11.123469 +174.992 25.856709 +251.0001 100 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +198.0834 5.065622 +245.108 4.510611 +268.1444 3.997784 +288.1507 100 +314.1301 55.483219 +332.1409 9.259061 + +# SampleName = ANDROSTERONE +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-HLUDHZFRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2319 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +245.0845 13.329195 +249.1848 100 +273.2211 27.206145 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +121.0647 0.502542 +138.9934 1.389224 +189.092 0.191688 +207.1018 0.240738 +276.079 49.249587 +316.1103 100 +326.0935 0.441363 +344.1052 13.247385 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +78.0349 32.679092 +106.0298 100 +134.036 14.979479 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020115999973313592 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.0546 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +77.0385 0.128115 +79.0542 1.423231 +81.0699 0.111674 +91.0545 0.188826 +93.0698 0.198859 +103.0542 1.572951 +105.0699 22.380178 +107.0495 0.16906 +115.0542 1.309003 +121.0648 4.528684 +131.0492 0.526972 +133.0648 4.637851 +143.0604 0.183512 +149.0597 2.069026 +177.0545 100 + +# SampleName = Propyphenazon +# InChI = InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 +# InChIKey = PXWLVJLKJGVOKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1492 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010100000000010001000000011100010010000000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +77.0386 24.700265 +79.0542 11.950698 +81.0697 6.893508 +82.0652 27.559684 +91.0543 5.937334 +92.0495 34.611137 +94.0651 18.893848 +95.0729 16.615039 +96.0685 3.441952 +96.0808 36.492206 +97.0887 5.768984 +98.0599 8.115587 +100.1119 5.698574 +104.0495 35.657346 +105.0337 4.940673 +110.0963 15.200936 +112.112 39.341776 +117.0698 13.061948 +118.0651 55.057067 +120.0444 14.568943 +120.0808 42.62339 +123.0917 3.025302 +124.0756 36.142622 +130.065 21.980972 +131.0728 38.046562 +132.0807 15.013464 +133.0522 7.541729 +133.076 13.208041 +134.0966 7.055074 +142.0648 4.98037 +144.0808 36.470562 +145.0645 5.052906 +146.0838 15.75673 +146.0964 40.123254 +147.0918 7.453553 +157.0884 3.917625 +158.0957 6.275295 +160.0995 3.963432 +161.1073 10.791497 +172.0758 5.398922 +174.0786 8.692682 +189.1021 100 +201.1022 96.373225 +231.1491 48.227058 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +197.9591 19.777862 +274.064 100 + +# SampleName = ANDROSTERONE +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-HLUDHZFRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2319 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +233.1533 100 +249.1853 44.467589 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) +# InChIKey = WIIZWVCIJKGZOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +274.9975 4.002956 +305.0091 100 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +173.0517 3.696189 +201.0465 82.205238 +219.057 100 +233.0728 3.573446 +279.0936 83.204209 + +# SampleName = 4-ANDROSTENE-3,17-DIONE +# InChI = InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = AEMFNILZOJDQLW-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04392800002506192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.2006 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +91.0541 0.622255 +93.0701 0.977869 +95.0854 0.632502 +97.0648 100 +105.0698 1.165496 +107.0855 1.658014 +109.0647 35.779414 +119.0855 1.605875 +121.1012 2.373718 +123.0804 6.946025 +131.0855 2.0175 +133.1012 2.399154 +135.0805 0.753722 +135.1169 1.062546 +137.0963 0.743276 +143.0855 1.538872 +145.1011 4.557245 +147.0805 0.732583 +147.1167 4.141815 +149.0965 0.665813 +153.0908 0.789932 +155.0857 0.751983 +157.1012 1.572278 +159.0798 0.525893 +159.1168 5.246277 +161.0956 1.303864 +161.1322 1.421362 +163.1119 0.638379 +169.1012 3.35789 +171.1166 2.724546 +173.096 2.171428 +173.1324 6.863102 +175.1116 1.333811 +177.1275 0.41588 +179.1067 1.170343 +181.1009 1.508996 +183.1167 4.242614 +185.1324 11.364411 +187.1117 1.925311 +187.148 9.936491 +189.1268 0.732822 +191.1063 0.709579 +191.1424 0.706547 +193.1223 3.304159 +195.1167 5.65319 +197.1322 1.086505 +199.1115 1.614945 +199.148 4.680365 +201.1272 1.367949 +205.1586 3.205515 +209.1325 8.559335 +211.1481 19.607974 +213.1273 3.183885 +213.1628 0.523466 +217.1588 6.191964 +223.1479 2.906345 +225.1638 3.719217 +227.1429 1.962699 +227.1793 7.68979 +229.1586 6.987195 +231.1379 0.915268 +241.1588 1.590048 +241.1951 5.378652 +243.1755 0.62221 +251.1792 35.601768 +269.1897 65.719099 +287.2007 2.454448 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) +# InChIKey = WIIZWVCIJKGZOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04915600004551379 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0051 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +152.0353 100 + +# SampleName = N-ETHYL-P-TOLUENESULFONAMIDE +# InChI = InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3 +# InChIKey = OHPZPBNDOVQJMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02434400002471193 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.074 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001100000100000100000101000100000101001000010100000100000101000001000111101011011111111000000000000000000000000000 +91.0542 100 +109.0648 2.495112 +119.0603 30.689288 +120.0574 0.157328 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +109.0107 0.657737 +124.0344 0.149651 +135.0138 2.170346 +136.0217 0.678628 +149.0298 0.198608 +150.0371 0.178345 +165.9782 0.159504 +166.9859 51.833111 +182.0093 100 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +109.0107 2.94069 +124.0337 0.197273 +135.0138 4.559067 +136.0216 0.680019 +149.0295 0.185502 +150.0374 0.108481 +165.9782 0.26789 +166.9858 100 +182.0092 16.586293 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +103.0543 0.354341 +109.0448 3.952197 +123.0441 1.9398 +123.0605 3.384666 +133.0451 0.160235 +135.044 0.830709 +135.0605 1.881076 +137.0762 1.650334 +138.0717 0.319074 +139.0388 0.278852 +147.0604 1.643524 +149.0761 0.549275 +150.0713 0.230201 +151.0389 21.043313 +160.0683 0.562132 +161.0597 0.937831 +161.0759 0.591226 +163.0918 5.190275 +164.0864 0.272932 +165.0544 0.32518 +175.0388 0.792743 +175.0918 6.568885 +177.0547 0.416853 +178.1027 2.468871 +180.1181 0.23801 +187.0757 0.354374 +188.1179 0.314836 +190.1027 3.773354 +191.0699 0.285668 +192.1183 100 +193.1261 1.386386 +203.0696 0.209725 +208.1132 4.98314 +217.0856 0.46498 +234.1124 0.640192 +255.0822 0.199644 +255.1185 0.225135 +257.098 0.234486 +269.0973 0.862316 +271.077 0.191058 +282.1289 0.230153 +283.1128 1.08744 +285.0929 0.417563 +300.1395 1.20932 +302.1554 0.771241 +312.1386 0.205274 +313.1236 15.231992 +330.15 54.24285 + +# SampleName = ANDROSTERONE +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-HLUDHZFRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2319 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +233.1538 13.692124 +249.1849 100 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020115999973313592 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.0546 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +77.0385 28.037014 +79.0542 23.239094 +81.0699 9.73841 +91.0542 31.561223 +93.0698 32.834812 +103.0542 72.31105 +105.0698 49.857267 +107.0491 6.234733 +115.0542 10.176334 +121.0647 100 +131.0491 6.665655 +132.0569 2.867126 +133.0647 4.382234 +134.0362 3.295326 +135.044 1.016672 +149.0597 4.877473 +177.0544 52.892832 + +# SampleName = Phenylbenzimidazolesulfonic acid +# InChI = InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) +# InChIKey = UVCJGUGAGLDPAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03717999999253152 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0339 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000011100000001001000100111110110101000101010101010000100000001000011001100000100000001110111000110000110100101110101100001001011111000000000000000000000000000 +193.0772 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0651 0.55336 +84.0443 20.192821 +107.0856 0.112199 +112.0755 0.122564 +125.0599 0.133094 +136.0756 0.326845 +138.0787 0.173472 +153.102 100 + +# SampleName = Pyrimidinol +# InChI = InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +# InChIKey = AJPIUNPJBFBUKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1022 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000010010010000000000010000110000000000010110001001100001100000000010101111000011000001100111111000000000000000000000000000 +70.0651 2.427231 +84.0443 100 +107.0856 0.285972 +108.0807 0.488796 +112.0757 0.769835 +125.0596 0.500956 +135.0914 0.501375 +136.0756 1.855921 +138.0787 0.663922 +153.1021 2.511764 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +96.0808 6.399094 +100.0758 3.683324 +110.0966 3.686658 +111.1043 3.423759 +116.0705 7.332279 +154.9353 5.86372 +155.0941 68.890095 +164.9196 94.873082 +181.9462 9.550036 +182.9302 51.595606 +195.9618 10.906852 +238.0087 100 +251.9878 4.863763 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +70.0651 11.210461 +72.0808 10.848776 +82.0652 3.095389 +84.0811 1.933429 +122.0401 23.474641 +150.0351 29.87974 +171.0554 15.71381 +177.0456 2.373231 +178.03 34.940905 +179.0378 55.410312 +180.0456 14.533301 +188.0508 16.349555 +192.0457 20.10446 +193.041 30.185028 +194.0251 5.203508 +194.0488 30.598542 +194.0613 10.162413 +195.0565 5.107494 +199.0504 16.99919 +200.0577 6.251835 +202.0662 2.199193 +203.0377 5.534338 +203.0618 13.161788 +204.0456 16.876702 +204.0697 2.651486 +205.0409 76.76072 +205.0773 28.885759 +206.0488 5.608726 +207.0565 11.84566 +217.0409 5.545431 +218.0486 10.49865 +218.0617 3.875342 +219.0564 77.483344 +219.0688 4.047142 +220.0643 6.999255 +220.0769 2.078849 +221.0721 100 +231.0565 13.849362 +232.0647 3.720041 +233.072 6.584343 +233.0853 1.797425 +234.0802 3.503589 +241.0975 3.504894 +243.0922 1.742799 +245.0722 9.348809 +246.081 2.205719 +247.0879 14.49331 +253.121 4.503443 +261.1034 65.300809 +301.1221 2.387959 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +91.0542 81.855596 +119.0603 100 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +106.0298 6.043716 +134.036 100 + +# SampleName = 4-Toluenesulfonamide +# InChI = InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) +# InChIKey = LMYRWZFENFIFIT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02447200000688099 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.0427 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001001000100000100000001000100000100001000010100000100000100000001000101100001001111111000000000000000000000000000 +91.0542 5.308008 +119.0604 15.901648 +155.0161 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.087 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +197.0605 2.869972 +209.0971 100 + +# SampleName = 4-ANDROSTENE-3,17-DIONE +# InChI = InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = AEMFNILZOJDQLW-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04392800002506192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.2006 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +79.0542 0.511634 +91.054 0.72264 +93.0698 0.964258 +95.0857 0.575455 +97.0648 100 +105.0696 1.187575 +107.0855 1.413717 +109.0647 36.457243 +119.0856 1.753179 +121.1011 2.290661 +123.0804 7.08282 +131.0854 1.653775 +133.101 2.423517 +135.0799 0.801577 +135.1169 0.99754 +137.0964 0.593795 +143.0854 1.262526 +145.1012 5.646893 +147.08 0.742428 +147.1169 4.976003 +149.0959 0.973827 +153.0908 0.774723 +155.0854 1.259254 +157.1011 1.980897 +159.0806 0.702837 +159.1168 6.017373 +161.096 1.377447 +161.1324 1.734143 +163.1114 0.727538 +169.1012 3.520096 +171.1168 2.709998 +173.096 2.110472 +173.1324 7.479736 +175.1112 1.008967 +179.1066 0.987674 +181.1012 1.625704 +183.1167 4.43847 +185.1324 11.239137 +187.1118 1.916193 +187.148 11.385102 +189.1274 0.772895 +191.1068 0.907982 +191.1435 0.798358 +193.1223 3.031459 +195.1168 5.428421 +197.1327 0.884527 +199.1116 1.723668 +199.148 4.547499 +201.1271 2.171907 +205.1588 2.562155 +209.1324 8.67144 +211.148 20.734135 +213.1272 3.230875 +213.1638 0.717524 +217.1587 6.021546 +223.1483 3.395288 +225.1637 4.187457 +227.1438 1.973716 +227.1793 7.750382 +229.1586 6.609396 +231.1377 1.184227 +241.1583 1.679645 +241.1951 5.432255 +243.1736 0.669196 +251.1792 36.6797 +269.1897 66.435006 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0574 42.182957 +126.0106 17.037419 +127.0184 100 +128.0262 45.288872 +154.0055 4.454406 +159.9717 11.103006 +161.9873 40.551565 +187.966 1.710654 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +72.0444 0.498777 +72.0808 0.239673 +91.0542 1.132233 +100.0757 2.092192 +119.049 100 +192.1381 14.394971 + +# SampleName = 7-HYDROXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 +# InChIKey = HSHNITRMYYLLCV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020115999973313592 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.0546 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +77.0387 0.809078 +79.0542 6.339395 +81.0697 0.470534 +91.0542 1.134792 +93.07 0.766572 +103.0541 7.044527 +105.0697 100 +107.0496 0.411819 +109.0646 0.502495 +115.0541 5.69022 +121.0647 21.479324 +131.049 2.133465 +133.0646 21.642507 +143.06 0.607568 +149.0595 9.400951 + +# SampleName = CITRIC ACID TRIETHYL ESTER +# InChI = InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 +# InChIKey = DOOTYTYQINUNNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021020000019689178 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1282 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001000000000000000010100000000000010001100101000000001001011001000101111000010010011110101100010000000000000000000000000000 +115.0391 0.7651 +129.0182 0.455901 +157.0496 81.142662 +198.079 0.524898 +203.0915 100 +213.0755 0.691479 +231.0867 1.245393 + +# SampleName = CITRIC ACID TRIETHYL ESTER +# InChI = InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 +# InChIKey = DOOTYTYQINUNNV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021020000019689178 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1282 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001000000000000000010100000000000010001100101000000001001011001000101111000010010011110101100010000000000000000000000000000 +115.039 1.135572 +129.0182 0.518327 +157.0496 92.692674 +203.0915 100 +213.0756 0.658606 +231.0866 0.873543 + +# SampleName = 4-Amino-N,N-dimethylbenzenesulfonamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 +# InChIKey = BABGMPQXLCJMSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100100000110000001001010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +80.0495 5.566719 +92.0494 100 +108.0443 65.632331 +110.06 7.772001 +120.0558 1.044086 +156.0117 0.808542 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +127.0597 0.53752 +188.1082 1.363322 +188.119 1.181121 +197.9601 1.697173 +274.0641 100 +316.1111 2.114394 + +# SampleName = Naproxen +# InChI = InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) +# InChIKey = CMWTZPSULFXXJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1016 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000001000000010001000000110000000001011100000000000100011110011010100101101111000000000000000000000000000 +185.096 100 +189.1021 2.28897 +201.1015 0.216177 + +# SampleName = Tris(1-chloro-2-propyl)phosphate +# InChI = InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +# InChIKey = KVMPUXDNESXNOH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004725999986021634 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0081 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001100110000100100000000101000101010001011000010110011010101100010000000000000000000000000000 +98.9841 16.941093 +174.992 34.699047 +198.0885 2.089334 +251 100 + +# SampleName = 2-Isopropylthioxanthon +# InChI = InChI=1S/C16H14OS/c1-10(2)11-7-5-9-14-15(11)16(17)12-6-3-4-8-13(12)18-14/h3-10H,1-2H3 +# InChIKey = YIKSHDNOAYSSPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012067999989540112 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0838 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000010000001000000100000000010010001000000100000000000010100000000010000011100011010100000101111000000000000000000000000000 +184.0333 0.173919 +213.0368 100 +255.084 2.717924 + +# SampleName = 5-Methyl-1H-benzotriazole +# InChI = InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +# InChIKey = LRUDIIUSNGCQKF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000100000001110110000100000010000101000101100001000111101000000000000000000000000000 +77.0386 1.446938 +79.0543 5.702587 +105.0449 0.685752 +106.0652 5.8475 +134.0713 100 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.019590000022162712 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.0635 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +169.0659 100 +183.0122 55.619832 +231.0215 8.902589 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021947999982785404 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.9853 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +93.0573 48.62268 +126.0106 14.320764 +127.0184 100 +128.026 5.333029 +159.9716 7.600705 +161.9872 2.358965 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +80.0495 51.882023 +81.0335 6.268383 +90.0339 3.234193 +108.0445 2.788499 +136.0505 100 + +# SampleName = Triisobutyl phosphate +# InChI = InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +# InChIKey = HRKAMJBPFPHCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02802600005225031 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.172 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000001000000010000000000000000000000000001000100100100100000000101010100000001011000010110001010101100010000000000000000000000000000 +98.9842 100 + +# SampleName = Phenylbenzimidazolesulfonic acid +# InChI = InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) +# InChIKey = UVCJGUGAGLDPAA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010819999999966967 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.0485 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000011100000001001000100111110110101000101010101010000100000001000011001100000100000001110111000110000110100101110101100001001011111000000000000000000000000000 +108.0444 0.804276 +148.9909 0.860725 +182.0842 0.874432 +193.076 2.23898 +194.0839 100 +195.0916 52.723014 +210.0788 2.878938 +211.0865 33.654941 +275.0486 22.272525 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.030051999999614054 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9708 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +159.9727 100 +197.9474 5.948747 + +# SampleName = Icaridin +# InChI = InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 +# InChIKey = QLHULAHOXSSASE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030404000000316955 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1751 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001000000100100000100000110100010100111101101100111001011001000011100000011111011111111110111000000000000000000000000000 +71.049 2.268128 +95.0856 10.616694 +112.112 12.330862 +128.0707 4.471305 +130.1226 100 +156.1019 3.425022 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +77.0386 64.458869 +93.0335 1.45242 +95.0492 13.241282 +98.9843 0.718502 +105.0448 25.897811 +121.028 0.756228 +138.9943 2.20034 +141.0698 1.038927 +151.0543 6.183815 +152.062 87.553052 +153.0698 99.034229 +157.0049 1.459452 +168.057 17.085466 +169.0648 4.269381 +170.0726 1.163711 +171.0805 5.85815 +175.0155 6.13744 +179.0604 5.909551 +181.0762 1.90345 +187.0306 3.835788 +202.078 3.038247 +203.0858 0.721229 +215.0255 61.47273 +226.0777 0.851644 +227.0855 5.387588 +228.0933 34.15914 +229.1011 9.908771 +233.036 81.853738 +244.0887 1.260591 +247.053 0.753501 +251.0468 100 +291.0567 2.133346 +309.0662 1.177953 +327.0784 22.416792 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +164.9196 100 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +58.0289 0.486192 +105.0334 2.189398 +108.0319 1.155082 +136.0215 100 + +# SampleName = 2-Benzothiazolsulfonic acid +# InChI = InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) +# InChIKey = ZCXGMSGCBDSEOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03897999999935564 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.9784 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000011001000100111100110101000100000001010000100000011000011001100000100000001100111000100000110100001010101000001001011111000000000000000000000000000 +134.0057 7.924999 +153.978 7.701464 +169.973 25.02 +197.9678 88.190492 +215.9784 100 + +# SampleName = Chlorophene +# InChI = InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 +# InChIKey = NCKMMSIFQUPKCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03334799998810922 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0426 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100000010000100011100001010010100001111000000000000000000000000000 +217.0426 100 + +# SampleName = Di(ethylhexyl) phthalate +# InChI = InChI=1S/C24H38O4/c1-5-9-11-15-19(7-3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3 +# InChIKey = JDFWAYHAYKODRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01430399998980647 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.2843 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000101110100001001011001000100011001011011010110101101111000000000000000000000000000 +149.0232 100 + +# SampleName = ANDROSTERONE +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-HLUDHZFRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2319 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +245.0847 12.732798 +249.1848 100 +273.2211 15.468692 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +231.0565 100 + +# SampleName = Bisphenol S +# InChI = InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H +# InChIKey = VPWNQTHUCYMVMZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0038000000301963155 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0227 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001000000100000000000001000000000110000000000111100110000100110011110101010000101001111000000000000000000000000000 +92.0268 3.138571 +108.0217 100 +117.0345 0.620754 +139.9938 0.50433 +155.9886 68.384876 +157.0658 3.323269 +167.0505 0.729433 +184.053 31.512178 +185.0608 40.665433 +201.0558 0.409721 +249.0227 43.08056 + +# SampleName = Acid orange 7 (free acid) +# InChI = InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22) +# InChIKey = RDUJRVXKAIVTDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018639999552760855 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0445 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001100100111100100101000100000001000000100000110100011001100000110000010000111100110101100110111110101010001111011111000000000000000000000000000 +327.0442 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +207.0123 100 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028410000027179194 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0781 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +77.0386 63.499193 +93.0336 0.340193 +95.0492 11.344354 +98.9843 0.293233 +105.0448 24.368344 +121.0282 0.255993 +138.9944 2.361822 +141.07 2.065494 +151.0543 7.306367 +152.062 100 +153.0697 15.386364 +154.0737 0.276596 +157.005 0.703571 +168.057 33.057779 +169.0647 3.186996 +170.0727 0.869242 +175.0155 5.380661 +179.0605 5.43564 +187.0308 4.39115 +202.0779 2.666681 +215.0257 10.996123 +226.0778 2.451428 +227.0857 5.54966 +228.0935 8.988867 +233.0363 5.966836 +244.0881 0.560137 +251.047 3.291566 + +# SampleName = Triisobutyl phosphate +# InChI = InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +# InChIKey = HRKAMJBPFPHCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02802600005225031 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.172 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000001000000010000000000000000000000000001000100100100100000000101010100000001011000010110001010101100010000000000000000000000000000 +98.9842 100 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +127.0594 4.63165 +188.109 12.00909 +188.119 14.73381 +197.9608 16.99696 +274.0638 100 + +# SampleName = Triclosan +# InChI = InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H +# InChIKey = XEFQLINVKFYRCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01349600000821738 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.9439 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000010000000000011100000010000100011100001010000101001111000000000000000000000000000 +250.9675 100 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9893 100 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3 +# InChIKey = ULGZDMOVFRHVEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +522.5035 9.014194 +522.9587 49.761125 +523.0408 29.309866 +576.3775 100 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9894 100 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LUJOEAJASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2319 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +233.1538 13.692124 +249.1849 100 + +# SampleName = Di-n-butyl phthalate +# InChI = InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +# InChIKey = DOIRQSBPFJWKBE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1591 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101110100001001000001000101010001011011001110101101111000000000000000000000000000 +149.0232 100 +205.0859 29.822189 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9894 100 + +# SampleName = Triphenyl phosphate (TPP) +# InChI = InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +# InChIKey = XZZNDPSIHUTMOC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.019590000022162712 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.0635 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001000100000110000000000111100100000000010011110101010000101001111000000000000000000000000000 +169.066 100 +183.0121 51.580165 +231.0219 10.991037 + +# SampleName = Triphenylphosphine oxide +# InChI = InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H +# InChIKey = FIQMHBFVRAXMOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.027729999942494032 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0933 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000000000000000000000000000000000000000000000000000000000001000000000100000000000110000000000000000001100101000000000001111000000000000000000000000000 +173.0513 0.580744 +201.0465 100 +219.057 13.892313 +233.0726 3.577952 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009800000043469481 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1008 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +274.0639 100 +316.111 2.076759 + +# SampleName = 2-(Methylsulfanyl)-1,3-benzothiazole +# InChI = InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +# InChIKey = UTBVIMLZIRIFFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032776000011836004 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0093 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000010000110000000000000001010000100001001000010001100000100000001100010000000000010000001000001000001000111101000000000000000000000000000 +124.0341 0.775676 +135.0135 2.000836 +136.0216 2.768961 +149.0294 0.547564 +165.9778 0.719746 +166.9857 100 + +# SampleName = Triclocarban +# InChI = InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) +# InChIKey = ICUTUKXCWQYESQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.030051999999614054 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.9708 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010011000010111000100101100101100001110011111000000000000000000000000000 +159.9727 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 30.143217 +94.0413 0.277768 +95.0491 3.016492 +105.0447 4.793083 +153.0698 0.460641 +154.0777 0.346695 +155.0855 0.987575 +166.0651 4.296537 +183.0915 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0541 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +60.032 1.168139 +105.0697 4.172621 +115.054 5.667991 +117.0571 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +75.0227 8.323993 +91.0542 100 +116.0363 8.517197 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0542 100 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +82.0653 0.360539 +92.0495 1.878474 +93.0335 1.634518 +110.06 100 +111.0439 0.770282 +134.06 2.184125 +152.0705 42.78492 + +# SampleName = Canrenone +# InChI = InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 +# InChIKey = UJVLDDZCTMKXJK-WNHSNXHDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02075600002626743 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.2111 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000111001000110000010111011010110101100111000000000000000000000000000 +103.0545 0.358838 +105.0698 1.82914 +107.0855 7.126879 +115.0545 0.415212 +117.0702 1.234129 +119.0856 2.0479 +121.1012 1.694275 +128.0619 1.212622 +129.0697 0.557337 +131.0857 2.078339 +133.0645 0.528574 +133.1011 0.816645 +135.0804 1.484247 +135.117 0.40985 +137.0962 2.398103 +141.0699 3.061498 +143.0855 14.80613 +145.0648 0.511921 +145.1011 8.846256 +147.0803 2.355499 +147.117 0.697654 +149.096 1.318279 +153.0914 0.8505 +154.0778 1.08769 +155.0855 2.846974 +157.1013 2.359688 +159.0805 3.522018 +159.1167 2.222584 +161.0961 5.911737 +163.1118 2.696882 +165.0915 0.787439 +167.0862 0.394188 +167.1068 0.701141 +169.1011 36.237283 +171.0803 3.242701 +171.1168 1.249511 +173.096 19.864339 +175.1117 5.496146 +177.1274 0.732901 +179.1066 3.571509 +181.1012 1.691534 +183.1169 2.159766 +185.0957 0.741699 +185.1327 1.508551 +187.1117 100 +189.1274 1.089522 +193.1009 0.622652 +195.1172 1.771867 +197.0961 0.69692 +197.1321 1.029537 +199.1117 3.08612 +199.1483 1.067382 +201.1278 1.560118 +205.1222 20.41254 +207.1165 0.84235 +207.1386 0.997018 +209.0958 0.591221 +209.1325 3.885764 +211.1117 1.393105 +211.1478 0.421927 +213.1273 3.420129 +215.143 0.877756 +217.1225 0.517974 +219.1389 0.591437 +221.1324 2.102252 +223.1116 1.091061 +223.1481 3.200695 +225.1273 2.134639 +225.1633 1.097844 +227.1429 3.240414 +231.1168 0.802051 +231.1375 0.403802 +235.1478 1.768449 +237.1274 0.795263 +237.1633 0.765921 +239.1428 1.129789 +241.1587 5.586443 +243.175 0.557779 +245.1328 1.139667 +245.1537 2.506568 +247.148 3.088706 +249.1274 2.119839 +249.1637 1.830926 +251.1435 0.564577 +253.1589 1.902813 +257.1533 1.338104 +259.1478 1.340264 +259.1692 3.880712 +261.1639 3.574186 +263.1432 2.818673 +263.1794 4.725171 +265.1587 11.734714 +267.1382 0.912429 +267.1744 1.337596 +268.1823 3.343252 +271.1682 0.711562 +277.1585 2.454471 +277.1949 3.673698 +279.1744 4.537827 +281.1537 2.275486 +281.1902 5.640591 +283.1692 35.590257 +287.1794 8.598623 +295.1684 1.080376 +295.2056 5.547257 +297.1846 1.288101 +305.1899 28.747509 +323.2005 34.240493 +341.2111 3.002969 + +# SampleName = 4-ANDROSTENE-3,17-DIONE +# InChI = InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = AEMFNILZOJDQLW-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04392800002506192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.2006 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +77.0386 1.556854 +79.0542 12.419438 +81.0699 12.799064 +83.0491 3.176452 +91.0542 4.912262 +93.0699 4.641909 +95.0855 3.847451 +97.0648 100 +105.0699 5.750484 +107.0856 2.0006 +109.0647 85.952424 +117.0699 2.091117 +119.0855 3.560553 +121.0646 0.841688 +121.1011 1.560713 +123.0804 14.611455 +129.0699 1.459441 +131.0856 3.192546 +133.1011 2.911557 +135.0803 0.535126 +137.0957 0.421922 +143.0854 1.972038 +145.1011 3.598217 +147.1165 0.702479 +155.0857 0.953853 +157.1011 1.149088 +159.1168 1.605837 +169.101 1.324063 +171.1168 1.041629 +173.1326 0.97387 +181.1013 0.515805 +183.117 0.850952 +185.1323 0.898124 +187.1479 0.428791 +211.149 0.392994 + +# SampleName = Canrenone +# InChI = InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 +# InChIKey = UJVLDDZCTMKXJK-WNHSNXHDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02075600002626743 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.2111 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000111001000110000010111011010110101100111000000000000000000000000000 +71.049 2.818737 +77.0387 2.167726 +79.0542 33.49243 +81.0699 5.500944 +83.0491 15.594776 +91.0542 34.798385 +93.0699 15.695612 +95.0855 4.349908 +97.0648 32.511475 +99.044 7.066579 +103.0547 0.843647 +105.0698 47.442919 +107.0854 100 +109.0648 5.848014 +109.1011 1.325407 +111.044 2.018912 +115.054 1.375159 +117.0698 10.27049 +119.0602 5.507595 +119.0855 26.672986 +121.0647 4.059478 +121.1012 4.966416 +123.0804 3.692862 +125.06 0.833051 +128.0621 5.4739 +129.0698 7.450024 +130.0776 2.119702 +131.0855 17.169232 +133.0647 2.918372 +133.1011 10.664687 +135.0804 2.12917 +137.0964 1.028933 +141.0699 5.012129 +142.0776 5.783402 +143.0854 19.147255 +145.0645 2.004829 +145.1011 18.608998 +147.0804 4.707849 +147.1164 1.928686 +149.096 3.447224 +154.0776 3.87778 +155.0855 10.502751 +156.0927 3.005719 +157.1011 10.821424 +158.0727 2.142583 +159.0804 2.608257 +159.1167 4.871698 +161.096 4.877104 +163.1116 1.601404 +167.0854 2.982723 +168.0934 3.432534 +169.1011 9.911693 +170.1087 3.446676 +171.1169 3.191196 +173.096 7.956659 +173.1321 0.735063 +175.1116 2.758031 +179.0853 2.259649 +181.1012 6.221761 +183.1168 6.427635 +185.1324 3.046005 +187.1119 2.100806 +193.1012 2.238478 +194.1081 1.532245 +195.1167 3.413378 +197.1324 1.704866 +207.1174 1.191509 +209.1322 1.240837 +221.1321 0.822306 +223.1487 1.012562 +235.1488 1.033715 +253.1584 1.104209 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +143.0503 100 +207.0118 19.523985 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +92.0495 96.124539 +93.0573 20.916648 +99.0554 21.893417 +108.0444 100 +110.0601 7.897295 +147.079 6.933908 +156.0114 53.745565 +160.0871 11.158657 +198.0802 5.173415 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +77.0386 51.576814 +91.0542 2.696416 +93.0699 3.261812 +95.0491 5.708768 +103.0542 20.204104 +105.0334 100 +105.0446 16.202195 +121.0648 2.450977 +131.0491 6.032144 +149.0597 0.611601 +165.0698 3.831509 +166.0777 2.951839 +177.0545 4.173068 +177.0659 2.042381 +191.0854 0.843605 +194.0725 10.49431 +209.0962 0.528427 + +# SampleName = 2-(2-(Chlorophenyl)amino)benzaldehyde +# InChI = InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H +# InChIKey = DAAHPDZFLSFYPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03238000002170338 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.0524 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000100000100010000000000000010010000000111000000001100101100101010011111000000000000000000000000000 +214.0417 100 + +# SampleName = Monobenzyl phthalate +# InChI = InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) +# InChIKey = XIKIUQUXDNHBFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03486399998564593 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100100000000001011000000000101110001110001001110101001111000000000000000000000000000 +91.0543 100 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +165.0701 0.202547 +167.0857 0.661758 +177.0695 0.218219 +179.0732 0.501495 +192.0809 24.533277 +193.0887 3.411427 +194.0963 100 +220.0758 0.41085 +237.1023 3.245316 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0189 4.426507 +117.0343 5.126528 +133.0294 7.55353 +135.0088 27.502265 +160.0167 3.231453 +167.0504 3.816301 +169.0661 8.514891 +179.0495 2.444965 +180.0582 9.069888 +181.066 9.439094 +183.0453 6.574029 +185.0607 7.723119 +195.0451 5.939256 +196.0531 14.700519 +197.0607 40.510319 +207.0448 4.319083 +208.0529 39.672848 +209.0608 90.049935 +210.0329 3.836465 +211.0404 13.525101 +223.0395 12.193037 +224.0479 100 +225.0558 85.108494 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +110.06 100 +111.0439 1.287397 +134.06 3.924797 +152.0705 2.777176 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +192.081 6.350601 +193.0886 0.250113 +194.0963 100 +220.0757 7.565957 +237.1023 16.115452 + +# SampleName = Monobenzyl phthalate +# InChI = InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) +# InChIKey = XIKIUQUXDNHBFR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03486399998564593 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100100000000001011000000000101110001110001001110101001111000000000000000000000000000 +91.0542 100 +149.023 0.848701 +239.0714 0.954668 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +188.1 0.458488 +188.1203 0.294898 +245.1087 1.153325 +314.1664 0.404407 +316.1819 100 +342.1612 12.073505 +360.1721 0.969298 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +110.06 100 +111.0438 1.215397 +134.06 3.807898 + +# SampleName = Pindolol +# InChI = InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 +# InChIKey = JZQKKSLKJUAGIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1598 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000001011000000110000001000011100110011000100110010000110011100011000011100111000111111011111111111000000000000000000000000000 +72.0807 14.261781 +74.06 23.917497 +84.0807 0.428877 +86.0964 0.80317 +98.0964 15.831628 +100.112 2.877952 +106.0652 0.439894 +116.1069 100 +117.0698 1.257022 +118.065 5.808253 +129.0694 0.370763 +130.0651 2.302518 +132.0443 2.604782 +132.0806 0.917942 +133.052 0.488741 +134.0599 26.151222 +143.0729 0.405549 +144.0807 25.492066 +145.0646 0.554857 +146.0599 27.058309 +154.0649 0.841736 +155.0607 0.272185 +157.0526 0.238855 +160.0756 3.043999 +170.0596 0.250843 +172.0756 37.350721 +174.0909 0.330652 +207.1128 0.468664 +249.1595 4.964826 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 100 +106.0651 17.533226 +115.0544 1.366055 +117.0699 22.459115 +119.0855 14.652266 +123.0233 4.191369 +131.0853 1.07731 +134.0965 8.705407 +145.0653 1.062597 +162.0913 36.003176 + +# SampleName = Mono-iso-butyl phthalate +# InChI = InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14) +# InChIKey = RZJSUWQGFCHNFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000100100100000001001000000000101110001010011001110101101111000000000000000000000000000 +57.0698 3.281452 +149.0233 100 +167.0339 23.803256 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004527999976744468 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0706 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +82.0652 3.025219 +92.0495 9.574505 +93.0335 9.826355 +110.06 100 +111.0441 3.393779 +134.0601 1.64709 +152.0706 3.495719 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +165.0651 27.246416 +522.5956 55.922717 +523.0663 100 +523.3064 45.112321 +815.4029 24.819827 + +# SampleName = Pindolol +# InChI = InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 +# InChIKey = JZQKKSLKJUAGIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1598 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000001011000000110000001000011100110011000100110010000110011100011000011100111000111111011111111111000000000000000000000000000 +72.0809 0.205209 +74.06 0.928543 +86.0964 1.697773 +98.0964 4.101961 +114.0911 0.224423 +116.1069 100 +118.0651 2.328236 +130.0651 0.718479 +132.1018 1.221667 +134.06 1.68149 +144.0808 1.905519 +146.0599 21.013764 +160.0755 0.394134 +164.0711 0.324692 +172.0756 55.402981 +174.092 0.238077 +176.107 0.338003 +189.1027 0.18643 +190.0861 0.693044 +207.1127 2.847779 +214.1224 0.22919 +231.1492 1.959725 +249.1595 37.297941 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +245.1081 1.06479 +314.1677 0.366177 +316.1818 100 +342.1613 12.631549 +360.1705 0.685832 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = OJMMVQQUTAEWLP-KIDUDLJLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380800001195894 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +126.1276 30.186867 +172.1332 2.319976 +216.0872 0.505005 +234.0973 0.499839 +287.1956 0.481607 +299.1965 4.170875 +317.2072 3.632199 +341.207 3.087918 +359.2175 100 +371.2004 1.629782 +389.2106 43.531543 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +68.0495 5.17629 +69.0335 18.784695 +91.0543 0.819433 +96.0808 12.803297 +97.0648 0.883668 +105.0699 1.57204 +106.0652 3.612428 +107.0729 1.078702 +108.0809 4.685701 +117.0572 0.243 +118.0654 0.340806 +120.0805 0.234822 +132.0809 0.28622 +133.1014 0.358248 +134.0601 58.827096 +134.0965 8.869309 +136.1121 100 +146.0963 0.615853 +148.1122 0.948726 +158.0966 2.860714 +160.112 0.423131 +161.0836 0.457157 +162.0914 48.889872 +175.0989 0.394866 +176.107 4.620171 +176.1434 2.36792 +186.1278 6.449396 +189.1149 0.715621 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0699 2.495956 +166.0777 5.311218 +171.1128 0.153393 +187.1077 4.925696 +193.0759 0.557216 +201.0464 100 +353.1855 0.376396 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +253.0506 100 + +# SampleName = Benzothiazole +# InChI = InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +# InChIKey = IOJUPLGTWVMSFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04615999998236475 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0215 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000000010000000000000001010000100000001000010001000000000000001100010000000000010000001000001000001000011101000000000000000000000000000 +77.0386 1.978015 +105.0336 0.339096 +109.0107 16.299097 +136.0215 100 + +# SampleName = 2-Benzothiazolsulfonic acid +# InChI = InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) +# InChIKey = ZCXGMSGCBDSEOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03897999999935564 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.9784 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000011001000100111100110101000100000001010000100000011000011001100000100000001100111000100000110100001010101000001001011111000000000000000000000000000 +106.0287 9.25245 +134.0059 100 +141.9781 13.12888 +152.0165 52.75035 +153.9786 8.197955 +162.0119 21.181552 +169.973 26.173231 +215.9786 21.207439 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +91.0543 50.567716 +96.081 1.749153 +105.0698 2.626382 +106.0651 70.38076 +107.0729 32.343815 +108.0807 54.576188 +116.0495 5.21469 +117.0573 2.837812 +118.065 2.284101 +119.0605 6.160956 +120.0808 3.32856 +121.0886 51.698114 +132.0445 2.989396 +132.0808 2.873534 +134.06 46.649723 +134.0964 29.177234 +136.112 100 +143.073 5.64034 +144.0806 2.545475 +146.0963 1.502767 +148.1117 0.936255 +157.089 1.271206 +158.0964 13.856079 +160.0758 3.829154 +161.0839 2.056752 +162.0916 1.042654 +171.104 2.625671 +174.0917 1.801668 +204.1387 3.476424 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +253.0504 100 + +# SampleName = 2-Benzothiazolsulfonic acid +# InChI = InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) +# InChIKey = ZCXGMSGCBDSEOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03897999999935564 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.9784 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000011001000100111100110101000100000001010000100000011000011001100000100000001100111000100000110100001010101000001001011111000000000000000000000000000 +90.0339 19.847748 +106.0288 3.157072 +134.0059 100 +141.978 3.847734 +152.0166 23.98205 +153.9776 2.74803 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.019 2.360479 +117.0346 3.799963 +133.0294 5.35967 +135.0087 17.030268 +160.0162 3.183696 +167.0501 1.999199 +169.0657 5.741387 +179.0505 2.396855 +180.058 6.153804 +181.0658 7.541671 +183.0449 3.558339 +185.0608 7.557523 +195.0452 3.189854 +196.053 11.307833 +197.0606 28.783139 +207.0446 2.827264 +208.0529 26.554107 +209.0606 63.182945 +210.0322 4.456537 +211.0399 9.223871 +223.0399 8.768877 +224.0477 68.543663 +225.0557 56.421041 +253.0504 100 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.559999974342645E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0935 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +111.0563 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +165.0699 2.878433 +166.0777 6.397096 +171.113 0.174805 +183.0807 0.162316 +187.1077 4.914011 +193.0761 0.642337 +201.0463 100 +353.1853 0.267529 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +81.0337 0.136621 +91.0543 1.912612 +105.0336 0.247062 +119.0493 1.983545 +121.0285 0.567338 +128.0619 0.362387 +129.07 1.03857 +131.0493 0.282394 +131.0856 0.301928 +133.0285 1.453059 +134.0363 0.284021 +137.0234 13.952022 +141.0703 0.210759 +143.0857 0.775178 +145.0285 2.508432 +149.0234 1.297268 +152.062 0.136595 +153.07 2.250166 +155.0856 0.148902 +157.0649 2.237934 +165.07 0.411951 +169.0648 0.335626 +171.0806 2.725171 +181.0649 6.017004 +182.0726 0.293015 +184.052 0.534034 +185.0599 0.568678 +197.06 0.359036 +198.0675 0.260494 +199.0754 33.379801 +209.0599 1.39082 +209.0712 1.013411 +210.0679 0.406407 +211.0756 0.678443 +212.0473 0.158985 +213.0553 0.238786 +226.0627 0.366591 +227.0704 18.491641 +237.0547 6.763594 +255.0652 100 + +# SampleName = 2-Benzothiazolsulfonic acid +# InChI = InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) +# InChIKey = ZCXGMSGCBDSEOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03897999999935564 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.9784 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001001100000011001000100111100110101000100000001010000100000011000011001100000100000001100111000100000110100001010101000001001011111000000000000000000000000000 +134.0061 6.682371 +153.978 6.379429 +162.0123 2.436811 +169.9731 25.576355 +197.9679 100 +215.9784 88.072511 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +341.0685 100 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +81.0336 0.403574 +119.049 1.108923 +121.0285 1.662434 +129.0698 1.577868 +133.0283 3.253297 +137.0232 71.640838 +141.0696 0.869507 +143.0855 0.674667 +145.0283 13.816671 +149.0233 3.455408 +153.0698 2.168855 +155.0851 0.955357 +157.0648 6.052132 +165.0698 3.98512 +169.0646 0.512759 +171.0802 2.731682 +181.0647 6.869849 +183.0805 0.44682 +185.0597 5.540097 +193.0641 0.639697 +197.0601 0.388202 +199.0752 100 +209.0596 4.673947 +209.0709 1.240118 +210.0673 0.598729 +211.0753 4.903251 +213.0545 1.512207 +227.07 50.764622 +237.0544 23.292658 +255.065 83.584478 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +92.0494 0.661921 +93.0335 0.589053 +93.0573 0.304735 +94.0652 5.06439 +99.0555 1.160587 +107.0604 0.329301 +108.0444 6.531809 +110.0601 0.265773 +118.0652 0.863261 +131.0602 0.417846 +134.0601 12.381477 +135.0673 0.287623 +136.0757 67.574739 +140.0165 1.279554 +146.0713 6.84362 +147.0554 0.741473 +147.0792 2.98904 +148.063 0.497369 +148.087 1.453099 +149.071 2.173703 +150.0551 2.245168 +151.0325 1.448029 +152.0704 0.359268 +156.0114 6.989477 +160.0871 6.160378 +161.0016 0.864936 +161.071 0.734457 +162.0663 1.601264 +172.087 2.145335 +173.071 0.262257 +176.0277 3.575422 +177.0117 1.592482 +182.0271 2.483569 +188.0819 79.125835 +189.066 0.977671 +189.0897 14.725316 +190.0975 29.780565 +191.0815 2.516932 +193.0431 2.04342 +194.0383 46.277341 +195.0224 3.927659 +198.0219 100 +200.0373 0.459479 +202.0975 10.036959 +203.0814 1.616354 +214.0975 9.498954 +216.0323 0.993545 +218.0382 6.204485 +219.0223 2.466215 +230.0924 18.559042 +232.1081 10.337031 +236.0487 60.255026 +254.0594 9.000786 +278.0594 5.578447 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.019 1.504874 +107.0137 4.005597 +132.022 2.519003 +133.0295 24.342509 +135.0088 6.29621 +135.0447 2.131236 +151.0035 3.060764 +152.0633 1.703741 +155.0502 4.355811 +156.0583 2.234401 +157.0295 10.453437 +157.0658 9.795332 +159.0453 17.245776 +161.0241 1.797554 +169.0659 28.026989 +171.0453 2.94423 +173.0613 2.659817 +176.0118 3.008236 +179.0507 4.400875 +180.0581 32.893384 +181.0659 100 +182.0373 5.689687 +183.0452 27.919195 +195.0448 4.936306 +196.053 32.313268 +197.0607 45.510745 +199.0401 21.127423 +201.0557 76.692735 +210.0328 3.646502 +213.0557 24.787765 +223.0402 4.127468 +224.0479 58.658953 +225.0557 88.805841 +227.0349 25.816065 +240.0428 13.432811 +241.0506 35.695337 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +92.0495 0.432832 +93.0335 0.673906 +93.0572 0.47778 +94.0652 5.430269 +99.0553 0.923327 +107.0602 0.324113 +108.0444 6.521954 +118.065 0.951568 +134.06 10.353753 +135.0678 0.308587 +136.0757 69.225822 +140.0165 1.335319 +146.0713 5.914949 +147.0553 0.860127 +147.0791 2.94236 +148.0635 0.344159 +148.0871 1.239788 +149.0709 2.35995 +150.0549 1.971956 +151.0325 1.710098 +156.0113 6.735498 +160.0869 5.746466 +161.0019 0.551317 +161.0711 0.57601 +162.0663 1.507336 +172.0868 2.170739 +173.0707 0.352228 +176.0276 3.85976 +177.0118 1.620424 +182.0271 2.072356 +188.0818 77.641786 +189.0657 0.821925 +189.0896 14.752755 +190.0974 28.373258 +191.0816 2.115802 +193.043 2.167678 +194.0382 43.840081 +195.0223 3.964877 +198.0218 100 +200.0373 0.471103 +202.0974 10.184059 +203.0816 1.460593 +214.0974 9.977263 +216.0323 0.856092 +218.0381 6.005222 +219.0221 2.227776 +230.0923 18.805998 +232.1081 11.352578 +236.0486 61.275257 +254.0593 9.902878 +278.0592 5.677604 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +81.0335 12.833949 +83.0605 1.871704 +84.0682 3.475214 +88.0217 1.654874 +95.0492 3.704325 +97.076 19.401866 +98.0838 29.531495 +101.0294 2.121692 +102.0372 100 +107.0492 2.996649 +110.0604 1.269214 +110.0964 9.806866 +115.0324 1.111917 +117.0481 2.635923 +121.0761 3.412049 +124.0757 5.815231 +125.0055 82.437962 +129.0483 2.728401 +130.0559 38.864227 +132.0444 1.112664 +135.0918 5.91497 +138.0915 3.143374 +147.0682 1.907798 +148.0758 10.303531 +149.0709 3.533199 +151.0208 1.074702 +153.0369 1.914259 +159.0457 1.504892 +163.0868 4.520442 +164.0944 4.798301 +165.1022 10.977568 +167.0638 3.525831 +170.0634 1.846503 +176.0488 21.731258 +177.1023 11.531952 +178.032 2.40788 +178.1102 1.76668 +181.0795 6.527232 +191.118 15.588779 +192.0477 3.503672 +193.0557 3.023613 +199.0707 1.478249 +223.0899 1.447601 +224.0977 1.72861 + +# SampleName = Acid orange 7 (free acid) +# InChI = InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22) +# InChIKey = RDUJRVXKAIVTDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018639999552760855 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0445 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001100100111100100101000100000001000000100000110100011001100000110000010000111100110101100110111110101010001111011111000000000000000000000000000 +155.9887 7.618483 +170.9995 100 +247.0878 7.475967 + +# SampleName = Triclosan +# InChI = InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H +# InChIKey = XEFQLINVKFYRCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01349600000821738 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.9439 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000100010000010000000000011100000010000100011100001010000101001111000000000000000000000000000 +250.9675 100 + +# SampleName = Bisphenol S +# InChI = InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H +# InChIKey = VPWNQTHUCYMVMZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0038000000301963155 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0227 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001000000100000000000001000000000110000000000111100110000100110011110101010000101001111000000000000000000000000000 +79.9574 0.395623 +92.0267 0.614659 +108.0217 7.042243 +155.9887 3.505274 +184.0529 0.828175 +185.0608 1.339876 +249.0227 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0191 1.418722 +107.0139 3.714441 +132.0215 1.490792 +133.0295 26.244641 +135.0089 4.67791 +135.0453 1.344788 +151.0036 2.834309 +152.0631 2.004873 +155.0504 4.445623 +156.058 1.343166 +157.0295 9.153825 +157.066 7.853895 +159.0452 15.874792 +161.0248 1.879109 +169.0659 29.411979 +171.0451 2.25459 +173.0609 3.776863 +176.0117 3.78243 +179.0504 3.733681 +180.0581 32.090962 +181.0659 90.530873 +182.0374 5.718854 +183.0452 33.577997 +195.0454 5.632138 +196.053 30.437466 +197.0608 44.412071 +199.0401 20.001248 +201.0557 70.884163 +210.0324 2.921431 +213.0557 24.255118 +223.0396 3.602377 +224.0479 50.816736 +225.0557 77.688576 +227.0349 22.212845 +240.0428 9.66742 +241.0506 34.495447 +269.0455 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0543 98.680695 +107.0492 10.079405 +111.0076 2.371286 +115.0542 10.09192 +119.0492 26.864927 +121.0285 11.9156 +131.049 8.622093 +131.0854 2.852208 +133.0287 1.100984 +141.0699 32.024656 +145.0285 7.988517 +145.0648 5.62084 +147.044 5.145887 +147.0807 1.97079 +149.0234 14.642378 +153.0182 100 +157.0642 2.665769 +159.0441 7.738708 +159.0807 3.688492 +165.0183 4.83789 +169.0648 28.851396 +173.06 3.597503 +175.0755 1.622973 +181.0653 1.076253 +183.044 3.563324 +185.0591 2.641825 +187.0394 1.632092 +187.0755 4.664506 +197.0597 27.581095 +200.0469 7.326929 +201.055 2.629754 +215.0703 28.815446 +225.0549 3.250079 +226.0615 1.374935 +227.0699 0.936129 +229.0506 0.864164 +242.0575 2.530696 +243.0652 14.384172 +253.0497 11.617771 +271.06 10.831213 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +72.0807 69.795581 +74.06 76.745404 +98.0964 49.747457 +100.1119 17.798355 +116.1069 100 +129.0698 12.786866 +141.0702 6.33382 +145.0648 13.530045 +155.0855 70.073415 +157.0648 61.025565 +165.0698 12.178088 +183.0803 80.109761 + +# SampleName = Monoethyl phthalate +# InChI = InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12) +# InChIKey = YWWHKOHZGJFMIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101110001010001001110101101111000000000000000000000000000 +93.0335 10.975868 +121.0285 55.643724 +149.0234 100 + +# SampleName = 4-ANDROSTENE-3,17-DIONE +# InChI = InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = AEMFNILZOJDQLW-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04392800002506192 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.2006 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +77.0386 0.287144 +79.0542 3.146929 +81.0699 2.63443 +83.0492 3.040014 +91.0543 0.994 +93.0699 2.00057 +95.0856 1.873875 +97.0648 100 +105.0699 2.335057 +107.0856 1.929285 +109.0648 85.120079 +110.0681 5.452947 +117.07 0.642209 +119.0856 3.036721 +121.0647 0.611136 +121.1012 1.926807 +123.0804 15.117267 +129.0699 0.390382 +131.0855 1.864973 +133.1012 3.637324 +135.0807 0.40722 +135.1167 0.9069 +137.0961 0.591983 +143.0855 1.661106 +145.1011 4.726419 +147.0802 0.30812 +147.1168 2.209813 +149.0961 0.59817 +155.0856 0.498688 +157.1012 1.448878 +159.0807 0.244124 +159.1168 3.76685 +161.0961 0.62044 +161.1324 0.871921 +163.1119 0.87209 +169.1013 1.303808 +171.1168 2.059739 +173.0961 0.255608 +173.1325 4.16581 +175.1122 0.476182 +177.1272 0.626996 +181.1012 0.383379 +183.1169 1.269671 +185.1325 3.024564 +187.1117 0.147799 +187.1482 1.324919 +189.1271 0.317902 +191.1427 0.218814 +195.1166 1.01242 +197.1325 0.362313 +199.1117 0.172328 +199.148 1.094873 +201.1271 0.348452 +209.1325 1.086663 +211.1481 3.262861 +213.1273 0.573104 +213.1635 0.2545 +217.1585 0.325664 +223.1484 0.324311 +225.1639 0.963415 +227.1434 0.704638 +227.1797 1.405659 +229.1586 2.038955 +231.137 0.181643 +241.1592 0.178388 +241.1953 0.467498 +251.1798 1.734774 +269.1899 2.443317 +287.2006 4.303546 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +71.0855 3.103654 +83.9902 1.197639 +84.9742 1.347197 +102.0008 100 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +77.0386 12.849342 +83.0604 100 +94.0652 10.868987 +104.0496 50.902975 +159.0918 5.717574 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +71.0855 1.405835 +84.9744 0.108124 +102.0008 100 +158.0274 0.140907 +214.126 1.139256 + +# SampleName = Acid orange 7 (free acid) +# InChI = InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22) +# InChIKey = RDUJRVXKAIVTDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018639999552760855 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0445 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001100100111100100101000100000001000000100000110100011001100000110000010000111100110101100110111110101010001111011111000000000000000000000000000 +170.9998 68.987511 +327.0445 100 + +# SampleName = Monobenzyl phthalate +# InChI = InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) +# InChIKey = XIKIUQUXDNHBFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100100000000001011000000000101110001110001001110101001111000000000000000000000000000 +77.0398 69.933073 +105.0346 67.413216 +107.0501 100 + +# SampleName = Tris(2-chloroethyl)phosphate +# InChI = InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 +# InChIKey = HQUQLFOMPYWACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04546600001731349 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.9612 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001100110100100000100000101010101010001010000011100001010101000010000000000000000000000000000 +98.9841 3.222666 +124.9998 22.715908 +160.9765 16.212549 +186.9921 24.499848 +222.9687 100 +248.9834 1.855077 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +81.0335 0.478851 +91.054 0.431208 +119.0492 1.408842 +121.0284 1.735527 +128.0622 0.261888 +129.0699 1.36234 +131.0859 0.352481 +133.0284 3.294153 +137.0232 71.053296 +141.0699 1.263423 +143.086 0.300631 +145.0283 13.969765 +149.0232 3.172624 +153.0698 2.463404 +155.0856 1.098168 +157.0648 6.560215 +159.0443 0.504875 +165.0698 3.961801 +169.065 0.433291 +171.0804 2.855255 +181.0648 6.920142 +183.0802 0.61411 +184.0513 0.242875 +185.0597 5.51134 +187.0754 0.548381 +193.065 0.596239 +199.0752 100 +209.0596 4.688981 +209.0712 1.201022 +210.0678 0.73638 +211.0753 5.001975 +213.0545 1.489973 +227.0701 52.536608 +237.0545 23.966232 +255.0659 0.42832 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +78.0349 39.747008 +106.0298 100 + +# SampleName = Mono-iso-butyl phthalate +# InChI = InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14) +# InChIKey = RZJSUWQGFCHNFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000100100100000001001000000000101110001010011001110101101111000000000000000000000000000 +57.0699 2.830196 +149.0232 100 +167.0338 19.829172 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +70.0651 27.250836 +72.0807 28.805438 +82.0652 4.011309 +84.0808 6.876032 +87.0915 1.630995 +97.076 100 +98.0838 56.582027 +99.0916 7.965686 +106.0651 13.259231 +111.0916 52.776565 +113.1073 60.100406 +118.0651 8.704451 +132.0443 3.125663 +146.0594 2.292979 +149.1071 3.838963 +159.0916 9.215196 +177.1025 4.567852 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +187.1116 6.109601 +246.1851 100 + +# SampleName = 2-Octyl-3(2H)-isothiazolone +# InChI = InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +# InChIKey = JPMIIZHYYWMHDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01122799997688162 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.126 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000000000000000000000100000001100001010000100010101001100000001011101111101110100111000000011000010001101001111010110011000000000000000000000000000 +71.0855 9.326675 +102.0008 100 +214.126 2.62643 + +# SampleName = Tris(2-chloroethyl)phosphate +# InChI = InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 +# InChIKey = HQUQLFOMPYWACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04546600001731349 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.9612 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001100110100100000100000101010101010001010000011100001010101000010000000000000000000000000000 +98.9841 100 +124.9998 18.914682 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19?,20?,21-,22?,23+,24?,25?,26?,27?,29?,30?,31+,32?,33?,35?,36?,37+,38+/m0/s1 +# InChIKey = AGOYDEPGAOXOCK-CCMVMRRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +523.9645 100 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +91.0542 60.766901 +117.07 17.524808 +153.0511 17.067306 +173.0576 30.378131 +175.0366 38.196804 +181.0457 13.688884 +201.0522 43.336431 +231.0614 96.653497 +251.0681 83.93707 +259.093 100 + +# SampleName = Mono-iso-butyl phthalate +# InChI = InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14) +# InChIKey = RZJSUWQGFCHNFS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0819 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000100100100000001001000000000101110001010011001110101101111000000000000000000000000000 +134.0373 51.734997 +149.0972 33.888833 +177.0923 100 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +204.1131 18.98869 +228.1129 100 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +95.0855 0.632287 +119.0856 0.57503 +137.0961 3.942669 +154.1225 100 +155.1065 5.781594 +172.1334 0.205164 + +# SampleName = Chlorophene +# InChI = InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 +# InChIKey = NCKMMSIFQUPKCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03334799998810922 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0426 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100000010000100011100001010010100001111000000000000000000000000000 +93.0346 17.979536 +153.0709 18.383697 +180.058 13.487209 +181.0659 100 +197.0608 2.765474 +198.0796 2.683253 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +105.0334 2.332715 +105.0698 0.157473 +177.0546 1.237597 +209.0957 100 + +# SampleName = 10,11-Dihydro-10,11-dihydroxycarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) +# InChIKey = PRGQOPPDPVELEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01830799993740584 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.0806 100 +182.0963 10.738701 +210.0909 1.435584 + +# SampleName = Icaridin +# InChI = InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 +# InChIKey = QLHULAHOXSSASE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030404000000316955 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1751 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001000000100100000100000110100010100111101101100111001011001000011100000011111011111111110111000000000000000000000000000 +130.1226 100 +156.1019 35.275517 +174.1125 40.669815 +186.1856 0.887366 + +# SampleName = Monobenzyl phthalate +# InChI = InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) +# InChIKey = XIKIUQUXDNHBFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100100000000001011000000000101110001110001001110101001111000000000000000000000000000 +77.0398 3.324344 +105.0347 6.210574 +107.0502 6.797492 +147.0089 2.488618 +149.0246 2.486389 +183.0815 100 +211.0765 21.998292 + +# SampleName = Perfluorobutyric acid +# InChI = InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) +# InChIKey = YPJUNDFVDDCYIH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.120000245526171E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 212.9792 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.9897 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +77.0386 8.144131 +91.0543 0.251643 +93.0699 0.683825 +95.0491 0.658756 +103.0543 3.268915 +105.0334 100 +121.0648 0.813589 +131.0491 5.999329 +149.0597 0.492481 +165.07 0.260165 +166.0776 0.778098 +177.0545 18.410881 +177.0658 2.887711 +191.0854 0.739753 +194.0725 12.275998 +209.096 27.092264 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +92.0495 100 +93.0573 18.454855 +99.0552 13.958125 +108.0444 65.589087 +110.06 18.421333 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +261.1034 2.263678 +298.1553 0.190376 +316.1457 0.587318 +318.1611 100 +344.1407 6.239833 +362.1512 0.398566 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +91.0543 4.238181 +96.0808 9.397451 +105.0698 1.718228 +106.0651 6.943619 +107.073 3.68616 +108.0808 15.553662 +116.0495 1.298333 +119.0604 0.898034 +120.0807 0.378038 +121.0886 3.862079 +132.0439 0.416403 +132.0807 0.441478 +134.06 51.794685 +134.0964 9.488447 +136.112 100 +143.0724 0.423173 +144.0807 1.135141 +146.0967 0.584229 +148.112 0.689542 +157.0885 0.40404 +158.0964 11.477978 +160.0758 1.03951 +161.0834 1.368244 +162.0914 8.846505 +171.1041 1.276519 +174.0912 0.757086 +175.0987 0.548132 +176.107 3.898176 +176.1436 1.437443 +186.1277 2.974439 +204.1383 94.121926 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +196.1131 100 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +81.07 0.84854 +91.0543 7.316061 +93.0699 6.47881 +95.0855 19.877675 +109.1012 13.636981 +110.0964 1.759771 +112.112 1.094556 +119.0855 26.893996 +126.1277 2.205606 +136.1121 2.890064 +137.0961 46.123349 +154.1226 100 +155.1066 3.260769 +172.1331 18.941943 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +88.0216 3.001825 +95.0492 0.643334 +97.0762 0.845317 +98.0839 3.125351 +102.0373 3.721528 +110.0965 0.706767 +117.0481 1.403125 +122.0966 1.033208 +124.0757 58.114376 +125.0055 0.59387 +130.056 4.139044 +138.0916 5.678337 +140.1073 0.752303 +144.0769 13.049272 +145.0428 0.399202 +147.0225 1.203794 +153.0368 0.608549 +160.0539 0.503139 +164.0946 1.616252 +165.1025 2.025421 +167.064 0.542662 +170.0636 6.415887 +176.0489 99.758741 +178.1105 0.451466 +181.0792 1.021867 +188.0492 2.183659 +191.1181 3.104019 +193.0561 1.679979 +195.0714 0.696923 +196.0429 1.103539 +199.0705 0.587732 +210.0874 0.870307 +215.1216 15.573045 +223.0904 0.474664 +224.098 43.259905 +240.0929 0.570696 +241.1009 6.843517 +254.1321 0.517598 +270.0908 100 + +# SampleName = Monoethyl phthalate +# InChI = InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12) +# InChIKey = YWWHKOHZGJFMIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101110001010001001110101101111000000000000000000000000000 +149.0234 100 +177.0547 72.720715 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 2.2266 +106.0651 5.995059 +119.0855 15.205345 +123.023 0.257228 +131.0857 0.650507 +134.0966 0.587944 +162.0913 100 +174.0913 73.659535 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +84.0684 0.218976 +165.0698 69.432644 +166.0776 100 +183.0809 0.182442 +193.0761 3.538951 +199.031 2.525275 +201.0465 10.055029 + +# SampleName = Bisphenol S +# InChI = InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H +# InChIKey = VPWNQTHUCYMVMZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0038000000301963155 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0227 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001000000100000000000001000000000110000000000111100110000100110011110101010000101001111000000000000000000000000000 +108.0215 0.132868 +155.9879 0.146837 +249.0226 100 + +# SampleName = Finasteride +# InChI = InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +# InChIKey = DBEPLOCGEIEOCV-WSBQPABSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045608000050378905 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.285 +# NumPeaks = 119 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010101000000000001110001011010001001011100111110100001111010000010101110101011000011111110111000000000000000000000000000 +70.0649 0.153993 +72.0444 0.991737 +77.0387 0.111532 +79.0543 1.324931 +81.0699 3.160662 +83.0857 0.220495 +86.0601 0.933333 +91.0543 1.006046 +93.07 2.97306 +95.0855 9.120445 +96.0445 0.99801 +98.0601 2.589499 +105.07 1.692306 +107.0856 3.031246 +108.0811 0.194576 +109.0648 0.211349 +109.1013 1.436429 +110.0601 1.103189 +112.0758 0.175569 +117.0699 0.252202 +119.0856 1.776042 +121.0649 0.278885 +121.1012 3.255842 +122.0601 0.880741 +124.0758 0.939733 +126.0914 0.876541 +129.0699 0.195841 +131.0856 1.036554 +133.1012 3.043322 +135.1169 2.153151 +136.0757 0.482454 +138.0915 1.0565 +141.0704 0.10883 +143.0856 0.935997 +145.1012 2.384825 +147.0805 0.417204 +147.1168 3.01425 +148.1203 0.270901 +149.096 0.35421 +149.1325 1.119911 +150.0913 0.392892 +152.107 0.439216 +155.0856 0.303268 +157.1012 0.672748 +159.0805 0.264908 +159.1169 1.25702 +161.0962 1.12578 +161.1327 1.276392 +163.1119 0.3684 +164.107 0.627614 +166.1228 0.332544 +169.1013 0.177712 +171.1172 0.617596 +173.0966 0.276126 +173.1326 2.372403 +175.1118 0.693064 +175.1482 8.258962 +176.107 0.509767 +177.1639 1.241811 +178.1226 0.651514 +180.1381 0.471042 +181.1012 0.30882 +183.1172 0.60591 +185.1325 2.546573 +187.1482 3.213988 +189.1638 5.001603 +190.1673 0.676328 +192.1387 0.367907 +195.1169 0.711392 +197.1324 0.76736 +199.1117 0.341063 +199.1484 0.536241 +201.1274 0.653102 +201.1637 0.596475 +203.1432 1.128534 +203.1796 0.356495 +204.1748 0.149043 +209.1325 0.208263 +211.1479 0.649328 +213.1274 0.260314 +213.1639 1.583197 +215.143 1.876622 +215.1796 0.826779 +220.1696 3.436778 +222.1852 0.273025 +227.143 0.132468 +227.1795 1.540153 +229.159 0.180575 +229.1952 0.636039 +232.1698 1.696085 +234.1843 0.169832 +237.1639 2.368478 +239.1795 1.005249 +241.1591 0.246831 +246.186 0.249827 +247.1471 0.14773 +249.1962 2.963796 +254.1905 1.190798 +255.1745 3.771108 +256.2063 0.632379 +257.1904 0.587704 +258.1855 0.330704 +265.1592 0.445455 +272.2008 2.174537 +274.2166 2.084473 +276.2313 0.208618 +282.1852 0.787002 +283.169 0.779032 +288.2327 0.411448 +299.2124 0.641719 +300.196 0.502807 +305.2588 83.981745 +306.2622 17.032536 +317.2227 2.367823 +331.2744 1.258059 +355.2744 2.609795 +356.2775 0.67959 +357.2539 1.175172 +373.2851 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +269.0454 100 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +62.9993 0.338015 +78.0108 0.498706 +106.0419 29.350838 +109.9998 0.210452 +120.0211 1.564462 +138.0323 0.257801 +140.003 56.585948 +142.0186 22.590297 +155.9981 0.361783 +185.0246 1.633942 +199.0403 1.125426 +225.0563 0.483598 +233.0012 100 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +523.1667 29.672125 +675.2257 37.16007 +679.4422 100 +815.4049 26.182978 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.087 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +197.0608 100 + +# SampleName = Icaridin +# InChI = InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 +# InChIKey = QLHULAHOXSSASE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030404000000316955 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1751 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001000000100100000100000110100010100111101101100111001011001000011100000011111011111111110111000000000000000000000000000 +71.0491 17.666287 +95.0856 74.886851 +112.1123 34.898418 +128.0708 23.742792 +130.1227 100 + +# SampleName = Monoethyl phthalate +# InChI = InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12) +# InChIKey = YWWHKOHZGJFMIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0652 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101110001010001001110101101111000000000000000000000000000 +149.0234 100 +177.0547 79.888626 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +81.0699 5.605262 +91.0543 37.952975 +93.0699 26.38629 +95.0855 100 +109.1012 34.986159 +110.0964 8.1359 +112.1121 3.331407 +119.0855 38.318055 +126.1276 4.408567 +136.112 9.537521 +137.0961 32.544943 +154.1226 30.914392 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +70.065 8.230227 +72.0807 24.572583 +84.0808 20.657735 +86.0964 14.821143 +136.0555 15.636778 +176.0744 37.945886 +189.0459 52.746927 +189.0827 15.593057 +203.0614 100 +204.0693 35.1085 +217.0773 10.333893 +229.0766 19.566201 +231.0931 9.113706 +245.1087 62.855176 +286.0996 10.968108 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 100 +106.0651 11.183778 +115.0542 4.796597 +117.0699 28.816678 +119.0855 1.701095 +123.0233 0.952695 +131.0853 0.790873 +134.0964 8.128775 +162.0913 1.870551 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +91.0542 100 +117.0699 25.791237 +153.051 42.873233 +173.0568 17.529003 +175.0363 36.892493 +181.0457 16.620206 +231.0616 48.208453 +251.0684 28.435265 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +187.1113 5.160244 +188.1288 1.254658 +246.1851 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +81.0335 1.679505 +81.0699 0.111846 +94.0413 1.267153 +95.0491 58.671726 +105.0447 46.711575 +106.0416 0.153496 +109.0648 0.103579 +115.0542 0.175822 +128.062 0.213005 +129.0697 0.370806 +143.0728 0.101483 +153.0698 0.317622 +154.0776 0.708401 +156.0806 0.498891 +166.065 2.356999 +167.0728 0.386045 +168.0682 0.329146 +181.076 0.911072 +182.0837 0.748718 +183.0916 6.560791 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +81.0335 0.216144 +94.0413 1.414589 +95.0491 11.441064 +105.0447 17.014339 +115.0542 0.10205 +129.0698 0.224659 +153.0698 2.357337 +154.0776 1.271962 +155.0854 3.350269 +156.0807 0.139878 +166.065 14.700206 +167.0728 0.354101 +183.0916 18.289142 + +# SampleName = Bisphenol S +# InChI = InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H +# InChIKey = VPWNQTHUCYMVMZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0038000000301963155 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.0227 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100100100000100000001000000100000000000001000000000110000000000111100110000100110011110101010000101001111000000000000000000000000000 +79.9574 0.39149 +92.0268 3.715645 +108.0217 100 +117.0346 0.748091 +139.9937 0.254371 +155.9887 67.156833 +157.0659 2.841178 +167.0502 0.738239 +184.053 31.416942 +185.0609 43.243104 +201.0557 0.363332 + +# SampleName = Tetrachlorosalicylanilide +# InChI = InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) +# InChIKey = BDOBMVIEWHZYDL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013184000010824093 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.9158 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001000000001010010000100000100010010010001010000011100010111000100011100001010001111011111000000000000000000000000000 +347.9159 100 + +# SampleName = Diethylstilbestrol +# InChI = InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ +# InChIKey = RGLYKWWBQGJZGM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04611999997905514 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1391 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000001000111000000000011101010000000100011100011010010101101111000000000000000000000000000 +199.1248 32.798521 +223.0764 52.442477 +225.1295 12.5332 +237.092 20.141258 +238.0998 100 +251.1075 98.441694 +252.1143 29.330687 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014219999997067134 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.036 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +78.0349 3.357565 +106.0298 29.590924 +134.036 100 + +# SampleName = 4-Hydroxybenzotriazole +# InChI = InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) +# InChIKey = JMTMSDXUXJISAY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037779999985332324 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0505 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000101000000000010001100001010110010000000000111100010001000000010000001110111100110000010100111000101110001100011111000000000000000000000000000 +80.0495 100 +108.0442 20.714073 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012155999996821265 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0662 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +86.0712 100 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +70.0651 0.867219 +80.0495 67.653141 +94.0654 0.532022 +98.06 76.725247 +118.0652 12.674498 +119.0731 1.168458 +120.0809 3.25589 +134.0602 0.8358 +135.0918 0.364649 +146.0601 100 +148.0757 1.387218 +149.0709 20.382468 +159.0917 3.242147 +160.0758 2.718031 + +# SampleName = DEET +# InChI = InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +# InChIKey = MMOXZBCLCQITDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.1383 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000010000000100000000010101011000010000000000000001001001000111001111010111111000000000000000000000000000 +72.0445 0.57804 +72.0808 0.304772 +91.0542 1.069066 +100.0757 2.29417 +119.049 100 + +# SampleName = Diethylstilbestrol +# InChI = InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ +# InChIKey = RGLYKWWBQGJZGM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005880000003344321 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1536 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000001000111000000000011101010000000100011100011010010101101111000000000000000000000000000 +105.07 0.782482 +107.0492 23.936842 +107.0856 1.235814 +109.1014 1.022696 +121.0649 11.874511 +123.0441 2.116844 +133.0649 10.968014 +133.1012 1.566313 +135.0805 100 +137.0599 2.642753 +145.1012 0.946972 +147.1171 2.443408 +149.0595 1.571879 +159.117 5.528306 +161.0597 2.229615 +173.0598 33.642395 +173.0961 2.129887 +175.0754 8.797089 +175.1118 8.305192 +181.0651 1.158685 +185.0967 0.962376 +187.0757 2.74147 +195.0809 1.885849 +195.1176 1.28388 +199.0753 78.290244 +201.0914 2.048822 +209.0963 2.428117 +211.1115 0.945061 +213.0909 10.852489 +213.127 1.084141 +214.0987 1.052098 +222.1038 2.156084 +223.1118 6.878634 +223.1486 3.850852 +227.1065 5.430095 +227.1435 2.188633 +239.1065 1.821088 +241.1222 8.07178 +241.1588 5.289216 +251.143 42.452358 + +# SampleName = Tetrachlorosalicylanilide +# InChI = InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) +# InChIKey = BDOBMVIEWHZYDL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.013184000010824093 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.9158 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001000000001010010000100000100010010010001010000011100010111000100011100001010001111011111000000000000000000000000000 +160.9567 100 +185.952 7.71736 +197.9483 21.98329 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01235600001336934 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.142 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +154.006 100 +199.0889 6.174574 +203.0152 1.660242 +284.1055 2.46197 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.023159999997801606 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.0556 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +92.0495 100 + +# SampleName = 4-Amino-N,N-dimethylbenzenesulfonamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 +# InChIKey = BABGMPQXLCJMSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100100000110000001001010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +92.0495 2.160166 +108.0444 3.748848 +156.0113 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +72.0443 0.289624 +89.071 1.047876 +107.0603 0.215745 +123.0554 0.275774 +137.1326 1.284739 +154.159 100 + +# SampleName = 4-Aminoacetanilide +# InChI = InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = CHMBIJAOCISYEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0866 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000010000000000000000010100001010010001000010101000100101000101100001110111111000000000000000000000000000 +82.0652 0.310941 +92.0495 6.679267 +93.0572 0.440797 +106.0654 0.566192 +108.0682 2.426731 +109.076 100 +110.06 2.346476 +133.076 6.46289 +151.0866 56.419783 + +# SampleName = BUTYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 +# InChIKey = QFOHBWFCKVYLES-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018308000022670967 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.087 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111110100001001100001000001100011011001011110101101111000000000000000000000000000 +137.0241 5.225828 +149.0037 9.404825 +193.087 100 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) +# InChIKey = WIIZWVCIJKGZOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +274.9982 7.489835 +305.0091 100 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LUJOEAJASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2319 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +233.1533 100 +249.1853 44.467589 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) +# InChIKey = WIIZWVCIJKGZOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04915600004551379 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0051 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +152.0353 13.989741 +176.0352 8.092545 +194.0459 32.688139 +237.0511 4.691808 +249.0515 11.524484 +257.0334 100 + +# SampleName = BUTYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 +# InChIKey = QFOHBWFCKVYLES-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018308000022670967 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.087 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111110100001001100001000001100011011001011110101101111000000000000000000000000000 +92.0268 12.890225 +93.0346 17.164981 +136.0166 38.530431 +137.0245 100 +149.0036 50.614438 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3 +# InChIKey = ULGZDMOVFRHVEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +523.0404 100 +676.0396 35.082425 + +# SampleName = N-PHENYL-1-NAPHTHYLAMINE +# InChI = InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +# InChIKey = XQVWYOYUZDUNRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1121 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0494 6.893367 +93.0572 6.50781 +104.0496 0.127773 +115.0542 11.822526 +117.0696 0.148412 +128.062 7.152192 +142.0652 1.573062 +143.0729 100 +155.0604 2.608621 +178.0776 0.739441 +191.0858 0.103842 +202.0778 3.62083 +203.0857 1.555694 +204.0809 1.331553 +204.0935 0.343719 +205.0891 0.423487 +217.0893 0.219227 +218.0971 1.099371 +219.1047 1.743913 +220.1124 1.737103 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +70.0651 1.92913 +72.0807 1.425225 +82.0651 0.356429 +84.0809 1.087868 +150.0343 0.177474 +171.0552 0.256565 +178.03 0.680244 +179.0377 1.296609 +180.0455 0.333385 +188.0503 0.15828 +192.0457 0.505752 +193.0406 1.182881 +194.0242 0.228291 +194.0489 0.188624 +194.0609 0.334197 +195.0563 0.259691 +199.0504 1.204133 +200.0579 0.259502 +202.0664 0.690092 +203.0382 0.224196 +203.0615 0.233587 +204.0456 0.489618 +204.0701 0.170809 +205.0408 2.713556 +205.0772 3.406117 +206.0479 0.155031 +217.0412 0.432437 +218.0482 0.493857 +218.0607 0.235468 +219.0564 7.084355 +219.0691 0.643648 +220.0642 1.113961 +220.0768 0.455948 +221.072 11.418079 +231.0568 0.22956 +232.0643 0.217476 +233.072 3.888481 +233.0851 1.026314 +234.0791 0.229626 +241.0971 1.916824 +243.0934 0.237994 +245.0718 1.168983 +246.08 0.345747 +247.0877 4.690131 +253.1208 0.187066 +261.1032 100 +301.1223 2.203932 +316.1457 3.061695 +318.1612 9.57347 +344.1407 3.878967 +362.1511 1.995535 + +# SampleName = N-PHENYL-1-NAPHTHYLAMINE +# InChI = InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +# InChIKey = XQVWYOYUZDUNRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1121 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0495 3.35077 +104.0496 0.341729 +115.0543 2.549369 +117.07 0.245526 +128.0621 1.721456 +142.0652 7.424378 +143.073 23.318126 +178.0779 0.537976 +179.0855 0.336955 +191.0729 0.235995 +191.0861 0.159888 +193.1013 1.71393 +202.0778 0.365953 +203.0857 7.294422 +204.081 1.662034 +204.0934 0.435341 +205.0887 10.318213 +217.0889 0.688482 +218.0968 0.406112 +219.1045 0.139459 +220.1121 100 + +# SampleName = O-Dianisidine +# InChI = InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 +# InChIKey = JRBJSXQPQWSCCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046248000018067614 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.1285 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000001010000000000000000110000000010011100010101000000111100111110001111111111000000000000000000000000000 +170.0836 31.250159 +181.0759 3.14371 +182.0836 5.907972 +187.0863 100 +198.0786 17.122933 +199.051 1.492025 +201.1024 1.838247 +202.1053 7.697844 +213.1024 2.583363 +215.0814 9.887553 +230.1047 2.818678 + +# SampleName = BUTYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 +# InChIKey = QFOHBWFCKVYLES-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018308000022670967 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.087 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111110100001001100001000001100011011001011110101101111000000000000000000000000000 +193.087 100 + +# SampleName = 4-Aminoazobenzene +# InChI = InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 +# InChIKey = QPQKUYVSJWQSDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02664800001639378 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1026 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000001000000000100000000000000000000000010010110000000101000000101100101100001010011101000000000000000000000000000 +77.0385 42.53455 +92.0495 0.551441 +93.0573 0.902793 +94.0414 0.368428 +95.0491 1.670324 +105.0447 9.779509 +143.0854 0.149631 +153.07 0.52696 +169.0892 0.193231 +170.0965 0.309883 +181.0763 0.149796 +198.1026 100 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +103.0543 0.398606 +109.0448 4.492199 +115.0543 0.325981 +121.0289 0.167294 +123.0441 1.917671 +123.0604 3.516974 +135.044 0.856321 +135.0605 1.812196 +137.0761 1.894298 +138.0718 0.332966 +139.0388 0.271812 +147.0605 2.322198 +149.0762 0.799863 +150.0715 0.204187 +151.0389 23.075971 +160.0684 0.488964 +161.0596 1.209712 +161.0761 0.595943 +163.0917 5.659471 +164.0872 0.266085 +165.0545 0.344971 +175.0391 0.658264 +175.0918 7.032637 +176.0997 0.310251 +177.0548 0.422104 +178.1026 2.85476 +180.118 0.226025 +187.0758 0.23441 +190.1027 3.95864 +191.07 0.301221 +192.1182 100 +193.1262 1.443567 +203.0701 0.189208 +208.1132 5.10662 +217.0857 0.400453 +234.1128 0.602259 +255.0823 0.268777 +255.1172 0.271667 +257.0973 0.184153 +269.097 0.694093 +271.0756 0.211206 +282.1289 0.298831 +283.1129 1.220699 +285.0928 0.430434 +300.1395 1.161874 +302.155 0.533587 +312.138 0.264197 +313.1234 14.128112 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +72.0808 14.350345 +74.06 41.410071 +91.0542 2.41994 +93.0698 1.915993 +98.0964 19.912843 +107.0491 5.266233 +116.107 28.538376 +117.07 1.697841 +119.0491 5.647962 +121.0648 11.524619 +122.06 1.613343 +133.0647 23.006321 +134.06 1.361035 +145.0647 100 +147.0439 6.806067 +162.0661 3.695214 +162.0913 11.197911 +163.0751 4.466393 +164.0706 20.259525 +173.0597 8.753394 +178.0862 32.44298 +190.0862 49.159655 +208.0967 10.25974 +225.1232 8.150321 + +# SampleName = 4-Aminoazobenzene +# InChI = InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 +# InChIKey = QPQKUYVSJWQSDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02664800001639378 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1026 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000001000000000100000000000000000000000010010110000000101000000101100101100001010011101000000000000000000000000000 +77.0385 100 +91.0543 0.278243 +92.0494 1.188893 +93.0572 2.212197 +94.0412 1.123862 +95.0491 4.170577 +105.0446 22.962722 +128.062 0.204221 +143.0856 0.36991 +153.07 1.298517 +169.0885 0.402482 +170.0963 0.699028 +181.0757 0.534084 + +# SampleName = 4,4'-Methylen-bis(2-methyl aniline) +# InChI = InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 +# InChIKey = WECDUOXQLAIPQW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001000100000000010010000010101000000101100111100011010111101000000000000000000000000000 +168.0808 9.823984 +184.0995 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +110.0713 2.012099 +138.0661 100 +151.098 0.58664 +163.0008 0.301128 +163.0614 0.478792 +177.0157 0.7527 + +# SampleName = Canrenone +# InChI = InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 +# InChIKey = UJVLDDZCTMKXJK-WNHSNXHDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02075600002626743 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.2111 +# NumPeaks = 131 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000111001000110000010111011010110101100111000000000000000000000000000 +71.0491 2.590238 +77.0386 0.851195 +79.0543 15.953005 +81.07 3.343439 +83.0492 11.341237 +91.0544 11.438962 +93.07 9.08097 +95.0857 2.605602 +97.0649 29.907154 +99.0442 15.00962 +105.07 19.265321 +107.0856 100 +108.089 11.771929 +109.0649 4.163085 +109.1013 1.126917 +111.0442 2.411179 +117.07 2.274268 +119.0605 0.872883 +119.0856 14.934662 +121.0649 3.093763 +121.1013 6.695895 +123.0806 3.749674 +125.0598 1.253733 +128.0622 0.373916 +129.0701 1.936677 +131.0856 9.296855 +133.0649 2.424177 +133.1013 8.34325 +135.0806 6.127447 +135.1169 1.515077 +137.0962 1.742162 +141.0701 1.244274 +142.0778 0.863449 +143.0856 17.323492 +145.065 1.205188 +145.1013 17.502751 +147.0805 7.468702 +147.1169 4.221634 +149.0962 8.207309 +153.0911 1.076415 +154.0774 0.308317 +155.0857 4.274721 +157.1013 8.699251 +158.073 0.263778 +159.0806 5.416484 +159.117 6.322163 +161.0962 10.05577 +163.1119 4.714479 +165.0911 3.155641 +167.0856 0.889277 +167.1069 1.362282 +168.0934 0.600064 +169.1013 19.141115 +171.0806 1.457658 +171.1169 4.108175 +173.0962 18.774191 +173.1326 1.619687 +175.1119 12.664927 +177.1275 2.542412 +179.0858 0.609189 +179.1068 4.919139 +181.1012 3.754216 +183.117 8.675037 +185.0962 1.068151 +185.1326 7.410857 +187.1118 20.433105 +189.1275 1.428911 +193.1012 0.840481 +193.1226 0.358401 +194.1097 0.51005 +195.117 3.299536 +197.0956 0.431319 +197.1326 2.508529 +199.1119 2.556773 +199.1482 1.721043 +201.1276 1.28724 +205.1225 8.852322 +207.1174 1.196556 +207.1387 0.269022 +209.1327 3.603813 +211.1117 0.86559 +211.1491 0.912989 +213.1276 2.422705 +215.1434 0.537601 +217.1223 0.623893 +219.1376 0.390318 +221.1326 2.85108 +223.1115 0.532382 +223.1484 3.4778 +225.1278 1.373967 +225.1641 1.092056 +227.1434 2.783799 +231.1379 0.474009 +235.1484 1.985172 +237.1278 0.521601 +237.1642 1.681564 +239.1436 1.099182 +241.1591 1.608512 +243.1747 1.422947 +245.133 0.256468 +245.1536 0.821553 +247.1491 0.934242 +249.1272 0.509606 +249.1635 0.514065 +251.1441 0.254067 +251.1802 0.237439 +253.1587 1.821671 +257.154 1.20257 +259.1698 0.715873 +261.1639 1.525959 +263.143 0.436061 +263.1795 1.83901 +265.1589 2.009503 +267.1388 0.297042 +267.1747 0.87684 +268.1826 4.701331 +271.1695 1.031517 +277.1596 0.553961 +277.1955 0.69191 +279.1746 1.486288 +281.1531 0.406511 +281.1904 2.1561 +283.1695 7.53595 +287.1794 0.638455 +295.2063 1.038049 +297.1852 1.051942 +299.2008 0.304168 +305.1901 1.92516 +323.2007 3.948045 +326.188 1.142993 +341.2115 14.796236 + +# SampleName = BUTYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 +# InChIKey = QFOHBWFCKVYLES-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111110100001001100001000001100011011001011110101101111000000000000000000000000000 +139.0389 100 +151.0754 2.082216 + +# SampleName = 4,4'-Methylen-bis(2-methyl aniline) +# InChI = InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 +# InChIKey = WECDUOXQLAIPQW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001000100000000010010000010101000000101100111100011010111101000000000000000000000000000 +168.0809 13.582177 +184.0996 100 +185.1074 24.769267 + +# SampleName = 4,4-THIODIANILINE +# InChI = InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = ICNFHJVPAJKPHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0794 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000010000100000000000000001001000100000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +80.0495 1.529178 +93.0573 3.302141 +94.0652 0.207283 +124.0215 100 +125.0294 0.178151 +129.0699 0.670298 +134.0182 0.380498 +139.0544 1.145115 +143.0726 0.138061 +156.0807 0.844047 +166.0655 0.229502 +167.073 9.013259 +171.0264 1.210573 +172.0333 0.173494 +173.0421 1.119604 +183.0264 7.681794 +184.0342 7.393566 +184.0997 1.339033 +199.0451 21.099508 +200.0529 40.903383 +211.0325 7.605347 +215.0641 0.411808 +216.0718 11.453545 +217.0795 37.787273 + +# SampleName = 2-(2-(Chlorophenyl)amino)benzaldehyde +# InChI = InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H +# InChIKey = DAAHPDZFLSFYPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03238000002170338 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.0524 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000100000100010000000000000010010000000111000000001100101100101010011111000000000000000000000000000 +214.0417 100 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +116.0494 1.412223 +165.0699 9.676243 +167.0855 4.517103 +177.0698 2.59582 +179.0729 22.139881 +191.073 6.349091 +192.0808 37.413836 +193.0885 47.284196 +194.0963 100 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +135.1168 100 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +165.0665 22.495316 +522.5946 100 +676.0266 22.11113 +815.4019 25.853789 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = OJMMVQQUTAEWLP-KIDUDLJLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380800001195894 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +126.1276 33.692072 +172.1331 2.251254 +216.0864 0.468721 +234.0965 0.809836 +287.196 0.432275 +299.1965 4.734666 +317.2071 3.611511 +341.2071 3.220603 +359.2174 100 +371.1998 1.789094 +389.2106 42.485713 + +# SampleName = ESTRADIOL +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 +# InChIKey = VOXZDWNPVJITMN-ZBRFXRBCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +83.0492 32.539716 +100.0757 14.772169 +107.0856 7.535502 +109.0648 100 +109.1008 6.451477 +119.0859 6.451828 +143.0861 7.761297 +145.1012 10.520697 +159.1169 7.675263 +185.1326 9.281811 +195.1169 5.387468 +197.1324 29.73607 +237.1631 6.795612 +255.1747 10.753164 + +# SampleName = ESTRONE +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +# InChIKey = DNXHEGUUPJUMQT-CBZIJGRNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04405600003565269 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1693 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +133.0648 7.099957 +157.0647 17.640933 +159.0805 9.284283 +197.0961 6.559615 +201.1272 8.982246 +213.1274 2.324464 +215.0706 1.269427 +253.1587 100 + +# SampleName = ESTRADIOL +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 +# InChIKey = VOXZDWNPVJITMN-ZBRFXRBCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +83.0491 29.016481 +100.0758 8.276545 +107.0854 7.208897 +109.0648 100 +109.101 6.763844 +119.0851 13.33914 +131.0854 11.533087 +145.1016 8.189449 + +# SampleName = Pindolol +# InChI = InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 +# InChIKey = JZQKKSLKJUAGIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1598 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000001011000000110000001000011100110011000100110010000110011100011000011100111000111111011111111111000000000000000000000000000 +72.0807 25.144658 +74.06 73.191035 +84.0807 2.257286 +91.0542 10.638278 +98.0963 13.174988 +100.112 17.804376 +104.0494 10.494839 +106.065 16.465482 +116.1069 66.690884 +117.0572 12.277063 +117.0698 27.407324 +118.065 66.954726 +129.0698 1.209732 +130.065 7.709883 +132.0443 10.891998 +132.0806 6.920746 +133.0521 7.99782 +134.0599 100 +143.073 12.681191 +144.0555 33.178827 +144.0806 95.880503 +145.0644 2.679397 +146.0599 38.268377 +154.065 4.468038 +155.0603 10.239197 +157.0523 2.624679 +160.0755 3.593513 +170.0603 2.263907 +172.0756 15.544791 + +# SampleName = ETHYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 +# InChIKey = NUVBSKCKDOMJSU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.0557 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +92.0268 1.85475 +93.0346 6.546078 +136.0166 13.192913 +137.0244 100 + +# SampleName = ETHYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 +# InChIKey = NUVBSKCKDOMJSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.0703 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +95.0492 1.505348 +121.0285 1.761788 +139.0389 100 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.0645 70.703531 +163.1116 100 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = OJMMVQQUTAEWLP-KIDUDLJLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380800001195894 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +126.1276 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0543 2.803011 +111.0078 0.557237 +119.0492 2.552986 +121.0283 0.594133 +131.0489 0.656201 +131.0855 0.242362 +141.0697 0.743583 +145.0284 3.63298 +145.0653 0.261703 +147.0439 0.556525 +147.0804 0.409746 +149.0233 7.043761 +153.0182 19.870741 +159.0442 2.798903 +159.0804 0.468717 +165.0182 1.76459 +169.0648 2.517006 +173.0598 0.795253 +175.0755 0.357175 +187.0393 0.761991 +187.0752 1.551524 +197.0598 3.507485 +200.047 0.43525 +201.0544 0.901723 +215.0702 24.947559 +225.0545 1.678931 +226.0627 0.278642 +227.0707 0.499024 +229.0497 0.326836 +242.0585 0.384843 +243.0651 20.322409 +253.0495 9.192878 +271.0601 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +70.0651 6.306996 +72.0808 3.498958 +82.0653 0.770189 +84.0809 1.981686 +87.0917 2.054411 +97.076 12.381934 +98.0839 14.860859 +99.0917 3.40111 +106.0652 0.69439 +111.0917 60.646967 +113.1073 100 +118.0652 1.435093 +139.0866 12.767706 +146.06 6.783278 +147.0914 2.228322 +149.1073 11.271293 +159.0917 16.673658 +175.0866 8.097482 +177.1023 2.546758 +187.0865 62.592059 +188.0945 11.606026 +189.102 1.452877 +201.1018 0.920399 +204.1497 5.158704 +217.1209 2.878582 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01235600001336934 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.142 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +127.0526 4.416993 +154.0058 10.779202 +188.0839 7.293786 +199.1447 12.870921 +358.1421 100 + +# SampleName = Pindolol +# InChI = InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 +# InChIKey = JZQKKSLKJUAGIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04612000000747685 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1598 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000001011000000110000001000011100110011000100110010000110011100011000011100111000111111011111111111000000000000000000000000000 +72.0808 0.174443 +74.06 0.709629 +86.0964 1.579351 +98.0964 3.843413 +114.091 0.282741 +116.1069 100 +117.0697 0.120731 +118.065 2.288592 +130.065 0.964039 +132.1019 1.013369 +134.0599 1.695709 +144.0807 2.327418 +146.0599 22.032712 +160.0755 0.336213 +164.0709 0.214304 +172.0756 56.466604 +174.091 0.322908 +176.1067 0.396655 +189.1029 0.202274 +190.0859 0.652835 +207.1126 2.983131 +214.1228 0.221493 +231.149 1.816986 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +71.0604 51.3553 +85.0509 30.299526 +88.0869 36.538296 +113.0822 23.196633 +130.1087 100 + +# SampleName = Lincomycin +# InChI = InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 +# InChIKey = OJMMVQQUTAEWLP-KIDUDLJLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03380800001195894 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.221 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000101000001001001101010110111111011110100000001011101111111110001101010000011111110011111011011111110111000000000000000000000000000 +126.1276 100 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012155999996821265 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0662 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +86.0711 1.566497 +114.0661 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0556 100 +71.0604 3.255381 +85.0509 31.221574 +88.0869 13.46401 +113.0822 26.562425 +130.1088 5.836699 + +# SampleName = Primidone +# InChI = InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +# InChIKey = DQMZLTXERSFNPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000010000000010001000000000011010000000011010000110100000000010101001011100001110010000011100111100001001011111111111000000000000000000000000000 +91.0542 2.114713 +106.0652 6.45001 +119.0855 14.79399 +131.0856 0.464799 +134.0966 0.473497 +145.0647 0.34335 +162.0914 100 +174.0913 67.779305 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012155999996821265 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0662 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +114.0661 100 + +# SampleName = Enrofloxacin +# InChI = InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +# InChIKey = SPFYMRJSYKOXGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0042159999793511815 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1718 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110000111010000000111110001011001101010101111001111000111111100111111101011111111111111000000000000000000000000000 +70.065 1.367329 +72.0808 12.441004 +84.0809 7.405683 +86.0967 3.636909 +136.0558 2.609901 +176.0746 1.974771 +188.0997 2.590382 +188.1208 2.582213 +189.0456 1.644741 +189.082 3.013873 +203.0615 16.652787 +204.0693 22.6974 +217.0775 2.497133 +229.0771 2.422025 +231.0929 10.462626 +245.1084 100 +286.0985 7.704312 +314.167 5.386886 +316.1821 17.28378 +342.1616 12.80445 +360.172 7.055284 + +# SampleName = O-Dianisidine +# InChI = InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 +# InChIKey = JRBJSXQPQWSCCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046248000018067614 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.1285 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000001010000000000000000110000000010011100010101000000111100111110001111111111000000000000000000000000000 +181.0758 0.58975 +182.0838 0.696337 +198.0786 0.401506 +199.0506 0.433357 +201.1018 0.234123 +202.1053 1.604338 +213.102 25.021264 +214.1099 3.681299 +217.0971 0.892359 +228.0661 0.3739 +229.0971 0.71339 +230.105 100 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +188.1153 0.306333 +204.1132 18.954079 +228.113 100 + +# SampleName = Norethisterone +# InChI = InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 +# InChIKey = VIKNJXKGJWUCNN-XGXHKTLJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04392800002506192 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.2006 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000010000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101001010110101100111000000000000000000000000000 +77.0385 7.818337 +79.0542 36.830944 +81.0699 28.718422 +83.0491 37.85167 +91.0542 57.480702 +93.0699 24.09327 +95.0491 3.171067 +95.0855 9.78288 +97.0649 1.875069 +103.0543 5.0183 +105.0699 41.031847 +107.0492 14.877899 +107.0855 8.73878 +109.0648 100 +109.1011 6.344018 +115.0542 13.862138 +117.0698 26.892803 +119.0855 25.580595 +121.0647 2.704907 +121.1012 7.845418 +123.0805 5.174252 +128.062 14.66879 +129.0698 19.410876 +130.0777 6.470564 +131.0854 20.426638 +133.0645 2.740094 +133.1012 6.156084 +135.0804 12.927871 +141.0699 10.322931 +142.0777 8.82593 +143.0855 17.673223 +144.0932 1.77108 +145.1011 11.924864 +147.0803 3.199656 +147.1162 1.595524 +149.096 4.568226 +154.0776 3.453879 +155.0855 8.14243 +156.0934 6.690355 +157.1011 8.097253 +159.0802 1.241207 +159.1166 3.338768 +161.0961 4.842493 +161.1325 2.103782 +163.1121 1.388551 +165.0697 2.81298 +166.0782 2.083989 +167.0854 4.362761 +168.0935 2.17183 +169.1012 5.571232 +171.1167 5.862904 +173.1325 1.448997 +175.1117 1.388363 +179.0853 2.995322 +181.101 3.698489 +183.1166 2.077957 +185.1324 0.922392 +188.1273 1.003132 +192.0933 1.259492 +193.1013 1.473439 +195.1167 1.539665 +197.1327 1.388802 +205.1019 0.977182 +207.1172 1.447552 + +# SampleName = BUTYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 +# InChIKey = QFOHBWFCKVYLES-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.1016 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111110100001001100001000001100011011001011110101101111000000000000000000000000000 +77.0386 8.391881 +83.0604 100 +95.0492 29.989922 +109.0397 40.529873 +111.0553 13.41847 +121.0284 34.578242 + +# SampleName = ESTRONE +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +# InChIKey = DNXHEGUUPJUMQT-CBZIJGRNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04405600003565269 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1693 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +133.0649 7.225765 +157.0649 16.776385 +159.0804 9.892419 +171.0807 1.06192 +197.096 7.466633 +201.1273 8.79742 +213.1274 1.293079 +215.0703 2.18362 +253.1587 100 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01235600001336934 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.142 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +154.006 100 +199.1442 62.682022 +284.105 20.096653 +358.1423 49.62239 + +# SampleName = 1H-Benzotriazole +# InChI = InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) +# InChIKey = QRUDEWIWKLJBPS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.028840000013019562 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0411 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000010001000000000000001110110000100000010000101000101100001000011101000000000000000000000000000 +118.0411 100 + +# SampleName = Propyphenazon +# InChI = InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 +# InChIKey = PXWLVJLKJGVOKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1492 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010100000000010001000000011100010010000000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +77.0387 0.193262 +79.0545 0.212205 +81.0699 0.218414 +82.0652 0.442638 +91.0545 0.146739 +92.0497 0.529177 +94.0652 0.346231 +95.0731 0.563934 +96.0808 0.99191 +97.0886 0.455479 +98.0601 0.442656 +100.1123 0.351407 +104.0496 0.455103 +105.0332 0.12452 +110.0965 1.907081 +112.0758 0.884776 +112.1121 5.763032 +118.0652 1.008045 +120.0445 0.708935 +120.0809 2.332817 +123.092 0.109498 +124.0757 1.560071 +130.0653 0.396197 +131.0731 1.024839 +132.0807 0.465758 +133.0523 0.208502 +133.0762 0.325537 +134.0967 0.330764 +138.0915 1.274125 +142.0651 0.223218 +144.0809 1.721486 +145.065 0.188089 +146.0839 0.955583 +146.0965 3.347868 +147.0919 0.486788 +148.0763 0.383581 +148.112 0.453564 +157.0884 0.107715 +158.0966 0.131246 +160.0758 0.326611 +160.0997 0.887889 +161.1073 1.618559 +172.0757 0.391938 +172.1121 1.179818 +174.0788 0.471102 +188.0947 0.884386 +189.1023 37.260623 +201.1023 8.98312 +203.1544 1.289054 +215.1181 0.679989 +216.1258 2.475341 +231.1491 100 + +# SampleName = BUTYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 +# InChIKey = QFOHBWFCKVYLES-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.1016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111110100001001100001000001100011011001011110101101111000000000000000000000000000 +139.0389 100 +151.0753 3.687351 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +135.1169 100 + +# SampleName = TESTOSTERONE +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +# InChIKey = MUMGGOZAMZWBJJ-DYKIIFRCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2162 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +83.0491 0.307878 +91.0543 0.786987 +93.0699 1.086004 +95.0856 1.986993 +97.0648 65.630143 +105.0699 1.576427 +107.0854 1.397456 +109.0648 30.096957 +109.1012 1.572946 +117.0699 0.494875 +119.0855 1.353547 +121.0647 1.712181 +121.1012 2.386668 +123.0804 7.350188 +123.1166 0.412019 +129.0696 0.509018 +131.0855 3.948008 +133.1013 1.943546 +135.1168 4.027549 +137.0965 0.493994 +143.0855 3.610239 +145.1012 6.62681 +147.1169 4.980895 +149.0963 1.37856 +149.1324 2.382477 +155.0855 0.665337 +157.1012 9.522329 +159.1168 8.634697 +161.0958 1.153868 +161.1325 3.997291 +163.1117 2.699077 +163.1482 1.792508 +169.1009 1.33834 +171.1168 11.470197 +173.1325 7.037315 +175.1119 1.795136 +175.1481 9.462331 +177.1275 3.826178 +183.1168 4.69871 +185.1325 4.518986 +187.1481 11.460976 +189.1274 2.911508 +189.1638 13.136849 +191.1433 0.901551 +197.1325 11.656871 +199.1482 6.435478 +201.1272 0.598553 +201.1638 6.267335 +203.1428 1.206996 +211.1482 5.886832 +213.1638 12.843864 +215.1431 3.247123 +217.1583 0.924208 +219.1744 2.884183 +225.1637 4.358039 +227.1795 3.991442 +229.1591 1.089009 +229.1953 2.506967 +231.1743 0.447992 +243.1746 1.18779 +243.2108 4.729674 +245.1891 0.30445 +253.195 100 +271.2055 75.589397 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +105.0334 1.984053 +105.07 0.10892 +177.0545 1.025919 +209.0957 100 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01235600001336934 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.142 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +127.0528 1.102645 +154.0059 100 +188.0833 1.430722 +199.0889 4.087656 +199.1445 3.252175 +203.0142 2.094214 +284.1054 2.606019 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +163.1116 37.164661 +265.1584 19.07378 +267.1749 8.632319 +279.1755 11.109419 +283.1699 26.669894 +285.1858 9.642958 +299.1641 9.93179 +301.1799 12.613955 +307.1695 33.413655 +313.1802 14.107613 +325.1799 54.668088 +343.1905 100 + +# SampleName = TESTOSTERONE +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +# InChIKey = MUMGGOZAMZWBJJ-DYKIIFRCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2162 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +91.0542 0.763024 +93.0698 1.300956 +95.0856 2.127202 +97.0648 67.101261 +105.0699 1.640417 +107.0854 1.052828 +109.0648 28.613621 +109.1012 1.608777 +117.0697 0.646819 +119.0855 1.436699 +121.0647 1.327622 +121.1013 2.33256 +123.0805 7.072647 +123.1167 0.464649 +129.0701 0.496126 +131.0855 3.673571 +133.1011 2.064878 +135.1168 4.824833 +143.0856 3.68038 +145.1012 6.367516 +147.1168 4.387636 +149.0961 1.35539 +149.1322 2.372097 +155.0854 0.669603 +157.1011 9.880019 +159.1168 8.019787 +161.0964 1.143894 +161.1325 3.483853 +163.1117 2.630285 +163.1481 1.654143 +169.1014 1.27387 +171.1168 10.873244 +173.1325 6.751422 +175.1117 1.355572 +175.1481 9.188014 +177.1273 3.530213 +183.1168 4.369299 +185.1324 3.719245 +187.1481 11.986945 +189.1272 3.373985 +189.1638 12.151289 +191.1435 0.631634 +197.1324 10.968197 +199.148 5.29314 +201.1277 0.824348 +201.1638 5.384026 +203.1432 1.246734 +211.1481 5.998796 +213.1638 12.313756 +215.143 3.580155 +217.1589 0.927417 +219.1745 2.257908 +225.1636 4.531363 +227.1795 3.514007 +229.1584 1.249893 +229.195 2.259056 +231.1738 0.483144 +243.1744 1.189944 +243.2106 4.760995 +245.1906 0.425241 +253.1949 100 +271.2055 76.992087 +289.2161 38.427292 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +70.0652 0.286612 +80.0495 19.864974 +94.0654 0.210546 +98.06 22.457855 +106.0653 0.146009 +118.0651 3.643837 +119.0729 0.269139 +120.0809 0.876316 +134.0601 0.198617 +146.06 28.82812 +148.0755 0.3823 +149.071 5.76506 +159.0918 0.939659 +160.0756 0.724794 +177.1022 100 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +135.1168 100 +152.1434 2.206615 + +# SampleName = 2-PHENYL-PHENOL +# InChI = InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H +# InChIKey = LLEMOWNGBBNAJR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04093999999099651 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.0804 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000010000000000011100000000000100011100001010000100001111000000000000000000000000000 +89.0708 0.974587 +115.0544 1.572706 +128.0619 5.60444 +129.0698 17.371076 +143.0855 78.475763 +153.0698 100 +181.076 4.954791 + +# SampleName = 4-Amino-N,N-dimethylbenzenesulfonamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 +# InChIKey = BABGMPQXLCJMSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100100000110000001001010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +92.0494 2.261792 +108.0444 3.701039 +156.0113 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +91.0545 0.534124 +111.0072 0.611947 +119.0492 1.033507 +121.0283 1.492142 +133.0284 1.942129 +145.0285 15.583829 +147.044 0.696044 +149.0234 28.129273 +153.0183 100 +157.0653 0.555053 +159.0442 19.288261 +165.0185 4.519468 +169.0648 1.725228 +173.0597 2.041264 +181.065 1.386159 +183.0444 0.585547 +185.06 1.238815 +187.0391 5.258557 +187.0753 2.109368 +197.0598 5.37334 +201.0551 1.552556 +215.0703 76.162083 +225.0547 9.070464 +227.0705 2.402639 +229.0498 1.423119 +243.0652 62.164594 +253.0496 33.865366 +271.0603 26.401712 + +# SampleName = ETHYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 +# InChIKey = NUVBSKCKDOMJSU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +92.0268 12.537307 +93.0346 8.995931 +136.0166 5.377215 +137.0244 27.358417 +165.0557 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0494 0.667316 +93.0572 48.707154 +110.9992 0.366198 +127.0181 0.225188 +128.026 100 +139.0058 4.105904 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0571 100 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.065 100 +163.111 60.680272 + +# SampleName = 4,4'-Methylen-bis(2-methyl aniline) +# InChI = InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 +# InChIKey = WECDUOXQLAIPQW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001000100000000010010000010101000000101100111100011010111101000000000000000000000000000 +168.081 14.36741 +184.0996 100 +185.1074 27.929653 + +# SampleName = 4,4-THIODIANILINE +# InChI = InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = ICNFHJVPAJKPHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0794 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000010000100000000000000001001000100000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +80.0494 13.905858 +93.0572 10.233358 +124.0215 100 +125.0295 0.332483 +129.0698 1.421437 +134.0185 0.473515 +139.0542 17.01564 +143.0729 0.156523 +156.0808 3.60558 +166.0652 1.444256 +167.0729 15.293248 +171.0264 1.943899 +172.0343 1.827895 +173.0423 0.497425 +183.0263 11.230262 +183.092 1.179556 +184.0341 13.920131 +184.0996 5.122447 +198.0374 1.315352 +199.045 39.072952 +200.053 4.620204 +211.0325 4.545319 +215.064 2.136887 +216.0719 3.96691 +217.0797 0.544445 + +# SampleName = Michler's ketone +# InChI = InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +# InChIKey = VVBLNCFGVYUYGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1648 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010010000000101000001101100111010101010111111000000000000000000000000000 +77.0386 3.538692 +79.0542 8.856767 +91.0542 5.863688 +92.0621 1.684165 +93.0699 3.706236 +103.0543 3.209309 +105.0573 10.726702 +118.0652 2.903426 +120.0808 22.564598 +148.0757 100 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) +# InChIKey = WIIZWVCIJKGZOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04915600004551379 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0051 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +152.0353 16.286117 +176.0353 10.862223 +194.0459 34.150623 +237.0517 3.438834 +249.0515 14.439256 +257.0333 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +110.0713 2.298505 +138.0661 100 +151.0979 0.720313 +163.0615 0.577445 +177.0156 0.697122 +180.0637 0.198621 +195.0875 13.456181 + +# SampleName = N-PHENYL-1-NAPHTHYLAMINE +# InChI = InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +# InChIKey = XQVWYOYUZDUNRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1121 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0494 14.670261 +93.0572 3.919304 +104.0494 0.316519 +115.0541 7.477337 +117.0697 0.30763 +128.062 7.891673 +142.0651 9.427441 +143.0728 100 +155.0603 1.28822 +178.0777 0.467965 +193.1011 0.983938 +202.0776 1.122239 +203.0856 5.167567 +204.0808 0.954011 +204.0931 0.522011 +205.0888 2.787644 +218.0962 0.957822 +219.1046 2.568383 +220.112 88.836693 +231.0914 0.385119 + +# SampleName = ESTRADIOL +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 +# InChIKey = VOXZDWNPVJITMN-ZBRFXRBCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +100.0755 3.980205 +109.0646 5.015605 +143.0853 2.500416 +145.101 3.145557 +147.1168 2.086124 +159.1166 2.057681 +181.101 2.281474 +185.1327 2.940946 +195.1169 13.491289 +197.1324 100 +199.1116 4.100039 +201.1271 3.540557 +209.1327 1.915248 +213.1638 2.340895 +215.143 12.413556 +227.1793 1.888679 +237.1637 31.049654 +255.1742 47.594778 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3 +# InChIKey = ULGZDMOVFRHVEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +522.5019 21.030411 +523.0175 53.460221 +576.3774 100 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +163.1117 33.441455 +265.1579 22.86029 +267.1739 15.334948 +279.1751 10.214669 +283.1687 17.38316 +285.1848 11.454764 +299.1644 17.240522 +301.1787 8.270516 +307.1689 29.879036 +313.1796 11.852732 +325.1801 45.073883 +343.1903 100 + +# SampleName = 4,4-THIODIANILINE +# InChI = InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = ICNFHJVPAJKPHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0794 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000010000100000000000000001001000100000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +80.0494 0.686529 +93.0573 0.188149 +94.0652 0.142094 +124.0214 100 +167.073 0.383451 +183.092 0.168124 +184.0339 0.157866 +184.0996 1.840885 +198.0372 0.133622 +199.0456 0.392739 +199.0621 0.168026 +200.0527 25.183099 +211.0319 0.109674 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +100.9903 0.748337 +116.9976 1.828919 +146.0116 100 + +# SampleName = N-PHENYL-1-NAPHTHYLAMINE +# InChI = InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +# InChIKey = XQVWYOYUZDUNRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1121 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0494 15.297255 +93.0572 0.345643 +104.0494 1.600143 +115.0542 12.128254 +117.07 1.22443 +128.0621 7.654467 +142.0651 30.633645 +143.0729 100 +178.0776 2.245947 +179.0855 1.608381 +191.0729 1.208401 +191.0854 0.860464 +192.0806 0.333755 +193.1012 8.477436 +202.0779 1.642167 +203.0855 31.758786 +204.0808 6.709633 +204.0936 2.011221 +205.0885 42.806062 +217.0884 0.850535 +231.0915 0.557345 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +72.0808 6.65436 +74.06 20.2149 +91.0542 17.657501 +93.0699 10.244012 +98.0964 3.410477 +106.065 13.313739 +107.0492 18.183271 +116.107 4.681324 +117.07 14.09586 +119.0491 11.954118 +121.0648 15.507035 +122.06 3.010065 +133.0648 49.998071 +134.06 15.257788 +145.0647 100 +147.0439 4.390291 +162.0662 9.53521 +162.0913 1.370766 +164.0707 3.0063 +173.0601 1.817923 +178.0861 2.949177 + +# SampleName = Roxithromycin +# InChI = InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 +# InChIKey = RXZBMPWDPOLZGW-HITVVWEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04573199998958444 +# MSLevel = MS2 +# IonizedPrecursorMass = 837.5318 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000100000000000000000000000001001000000001000011010001000000110011101110110011010001101101110111011101101011100011111110111111011111111110111000000000000000000000000000 +523.0691 90.542399 +523.1685 35.247869 +523.3033 30.976912 +675.2197 32.20547 +676.0268 26.788219 +679.4424 100 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.039659999970353965 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1511 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +261.1036 2.541039 +298.1551 0.217866 +316.1458 0.674962 +318.1612 100 +344.1407 5.619982 +362.151 0.279149 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +81.0334 0.223248 +94.0412 1.207831 +95.049 12.332447 +105.0446 17.544413 +115.0541 0.11876 +129.0698 0.228334 +153.0697 2.015597 +154.0775 1.588797 +155.0854 3.365148 +156.0804 0.112091 +166.0649 15.797354 +167.0727 0.274032 +168.0682 0.108251 + +# SampleName = N-Nitrosomorpholine (NMOR) +# InChI = InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +# InChIKey = ZKXDGKXYMTYWTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046503999996616585 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0659 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000001000000110001000000000010000000110110101000000101100001111110100011101100011000100001101001011111010111000000000000000000000000000 +56.0495 0.95638 +57.0573 6.116205 +73.0397 1.008537 +86.0601 29.391619 +87.0678 100 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.559999974342645E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0935 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +111.0563 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +167.073 2.980886 +167.0856 2.81011 +177.07 2.055311 +179.073 29.422689 +192.0812 3.688214 +193.0889 49.573917 +194.0965 100 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = OIGNJSKKLXVSLS-VWUMJDOOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.065 100 +163.111 60.680272 + +# SampleName = 2,6-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +# InChIKey = UFFBMTHBGFGIHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +77.0386 7.611129 +79.0542 18.236429 +94.0653 0.464599 +103.0543 12.056462 +105.0699 100 +106.0651 1.711524 +107.0729 31.27221 +120.0809 0.831483 +122.0964 45.685264 +133.0761 3.054159 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +70.0652 1.231656 +78.0105 1.64747 +104.0263 0.542526 +106.0418 23.72285 +110.0003 5.191888 +112.016 1.331711 +120.021 14.869767 +123.0233 0.565587 +138.0316 16.35927 +140.0029 100 +141.9822 2.571291 +142.0185 28.321669 +155.9979 0.523587 +185.0246 0.670507 +199.0406 0.719354 +233.0011 9.198558 +261.0325 8.423226 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +70.0652 3.041669 +78.0106 7.751273 +104.0263 5.526799 +106.0419 17.280865 +110.0003 4.496955 +112.016 6.133076 +120.0209 17.635352 +123.0235 1.178242 +138.0316 8.659679 +140.0029 100 +141.9821 8.388882 +142.0186 23.584012 + +# SampleName = 2,6-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +# InChIKey = UFFBMTHBGFGIHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +77.0386 0.39239 +79.0542 1.368307 +94.0653 0.193387 +103.0543 0.931013 +105.0699 37.668783 +106.0651 0.181447 +107.0729 13.987727 +120.0808 0.370776 +122.0964 100 +133.0761 3.138004 + +# SampleName = Gabapentin +# InChI = InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +# InChIKey = UGJMXCAKCUNAIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004783999997926003 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1332 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000101000001100000000100010000000100000100011001011011000001100000001101101111111010111000000000000000000000000000 +93.07 0.104745 +95.0856 0.665198 +109.1012 0.134531 +119.0856 0.54682 +137.0962 3.826156 +154.1226 100 +155.1066 5.951728 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +81.0335 57.459808 +83.0604 4.785493 +84.0681 1.636559 +88.0215 1.446245 +95.0492 3.020507 +97.076 42.269919 +98.0838 15.332556 +101.0293 1.558996 +102.0372 100 +107.0491 20.049454 +110.06 2.017733 +110.0965 7.308447 +115.0327 2.287116 +117.048 2.939384 +121.076 12.710817 +124.0756 2.61106 +125.0056 68.197115 +129.0482 3.489651 +130.056 14.093122 +132.0445 8.830271 +135.0918 15.379107 +147.068 1.824545 +148.0757 19.335026 +149.0711 4.308683 +151.0214 2.244946 +159.0463 1.038646 +163.0867 7.526213 +165.1025 3.289137 +167.0636 2.662882 +177.1023 8.014593 +178.0321 4.112756 +181.0794 1.402569 +191.1179 1.060416 +192.0474 2.290744 +199.07 1.962282 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.559999974342645E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0935 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +230.094 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +387.1477 100 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +70.0649 0.237254 +72.0807 0.362096 +83.0291 1.244772 +84.0808 1.089379 +97.0448 0.447596 +103.0542 1.475768 +109.0447 100 +116.0494 18.42898 +121.0448 1.812068 +123.0239 1.119508 +123.0605 0.588584 +129.0698 2.517775 +130.0648 0.82007 +133.0448 1.3816 +135.0605 0.467622 +140.0494 7.706399 +142.0651 1.202465 +144.0447 0.50812 +146.0525 0.634691 +154.0651 1.854575 +156.0806 1.542971 +159.0605 0.79496 +166.065 11.09824 +176.0875 0.232655 +183.0605 1.460181 +190.0649 3.069535 +202.0776 1.003488 +203.0724 0.849005 +209.0757 0.449354 +215.0853 3.878304 +218.0598 2.395765 +220.0555 2.447782 +220.0682 5.661599 +221.0634 12.610229 +222.0711 3.671186 +223.091 0.483215 +227.0727 15.987531 +233.076 3.861334 +234.0711 20.96894 +235.092 0.471085 +236.0877 0.291103 +237.0583 1.561572 +238.0661 1.291337 +240.0807 5.428636 +241.0885 3.190789 +242.0962 1.030725 +245.0631 1.953214 +245.0761 0.480489 +246.0711 23.534884 +247.0789 21.843054 +250.1024 0.868269 +259.079 0.774447 +260.087 2.847009 +261.0947 3.073917 +262.1022 1.980586 + +# SampleName = Ranitidine +# InChI = InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ +# InChIKey = VMXUWOKSQNHOCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.037563999967460404 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1485 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000001000000000000000010000101000000000011000001000000110010110101110110101101111101101010001001100100110010100011111000111001101011111111011011111011000000000000000000000000000 +88.0216 3.026099 +95.0495 0.499537 +97.0761 0.680909 +98.0839 2.909292 +102.0373 2.777358 +110.0966 0.781212 +117.0483 1.309075 +122.0966 1.183577 +124.0758 57.577132 +125.0057 0.343936 +130.056 3.526613 +138.0915 5.568314 +140.1072 0.741392 +144.0769 12.24665 +145.0428 0.445516 +147.0225 1.055675 +153.0371 0.525258 +160.0537 0.610609 +164.0942 1.485012 +165.1026 1.197827 +170.0636 5.175016 +176.0489 89.688913 +188.0493 2.170254 +191.1181 2.635055 +193.056 0.836711 +195.0716 0.735281 +196.0427 0.895566 +210.0873 0.946932 +215.1216 15.320735 +224.098 38.328146 +240.0931 0.607203 +241.1009 6.659026 +254.1316 0.535526 +270.0909 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +341.0682 100 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +60.0556 100 +71.0604 3.200208 +85.0509 30.267554 +88.0869 14.590933 +113.0822 24.246951 + +# SampleName = N-Nitrosomorpholine (NMOR) +# InChI = InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +# InChIKey = ZKXDGKXYMTYWTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046503999996616585 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0659 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000001000000110001000000000010000000110110101000000101100001111110100011101100011000100001101001011111010111000000000000000000000000000 +73.0397 2.968414 +86.0601 16.9756 +87.0679 14.759448 +117.0659 100 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0016199999777199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.2803 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +193.1601 1.569856 +205.1602 0.873247 +233.1911 2.421108 +249.1861 1.537579 +251.2015 10.253842 +289.2173 28.124489 +315.268 0.872345 +323.2379 3.700711 +325.2536 16.456455 +327.2692 18.586663 +333.2804 0.794921 +335.2384 1.317735 +341.2486 6.685337 +343.2642 100 +345.2797 64.805149 +351.2317 2.017358 +353.2484 22.659801 +361.2753 1.634052 +363.2903 5.010581 +369.2438 0.581018 +371.2589 10.246488 +387.2543 1.932665 +389.2697 5.152525 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +81.0448 2.79802 +110.0587 11.519263 +111.0666 2.410144 +123.0666 50.202549 +124.0743 2.522942 +151.039 1.06971 +174.0663 0.629874 +175.098 0.336572 +181.086 3.068304 +187.0978 2.228924 +188.1053 0.705387 +191.0934 0.625702 +199.0987 0.363425 +200.1059 1.684193 +201.0784 2.363807 +201.1136 5.927836 +202.1216 4.639534 +213.1131 0.369557 +215.0928 1.485621 +216.1007 1.502998 +217.1085 1.51788 +219.0768 0.433842 +227.092 0.315153 +229.1084 14.728201 +230.1162 91.037683 +232.0959 2.524885 +233.1033 12.910041 +243.0875 0.627162 +244.0719 1.098142 +245.1034 19.553067 +246.1112 8.733352 +247.1191 12.339875 +257.1033 29.158653 +258.1113 6.21396 +259.0826 1.571291 +259.1188 2.067603 +260.1277 0.551373 +261.0983 100 +275.1138 70.018023 +276.1218 2.47581 +291.1452 28.189797 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +148.112 73.1845 +201.0514 1.518336 +251.0675 5.681622 +259.0927 100 +260.096 2.106389 +290.1349 81.420585 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03964399996903012 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1565 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +130.0409 100 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +109.0447 30.728693 +116.0494 7.09728 +123.024 0.700554 +123.0604 0.106549 +129.07 0.195201 +142.0648 0.129871 +144.0445 0.508051 +147.0608 0.140394 +156.0807 2.657631 +158.0598 0.135393 +159.0604 0.981595 +166.0651 4.584961 +168.0807 0.449969 +184.0758 0.904715 +221.0635 1.279779 +222.0713 0.342944 +224.0871 0.690688 +227.0718 0.109763 +234.0712 6.531884 +235.0917 1.550887 +236.0869 0.810055 +238.0661 0.853869 +242.0962 1.191866 +245.0753 0.211888 +247.079 1.30982 +250.1025 1.289808 +260.0874 0.311405 +262.1024 100 +280.113 14.945252 +307.1603 13.859164 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026247999983297632 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.1926 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +199.1228 100 +363.1963 50.534892 + +# SampleName = 10,11-Dihydro-10,11-dihydroxycarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) +# InChIKey = PRGQOPPDPVELEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01830799993740584 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.0806 100 +182.0964 31.792268 +210.0913 24.475303 + +# SampleName = Cyclophosphamide +# InChI = InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +# InChIKey = CMSMOCZEIVJLDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004290000049422815 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.0321 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000001000000000001000001010000100010001100100110101110110101100001101110100111101110011000110001101101011111010111000000000000000000000000000 +62.9994 0.246593 +78.0106 0.546256 +106.0419 29.285665 +110.0004 0.212337 +120.021 1.508935 +140.003 56.531421 +142.0185 23.142119 +155.9979 0.26971 +185.0244 1.923954 +199.0402 1.110635 +225.0555 0.410601 +233.0011 100 +261.0324 5.496928 + +# SampleName = N-Nitrosomorpholine (NMOR) +# InChI = InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +# InChIKey = ZKXDGKXYMTYWTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046503999996616585 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0659 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000001000000110001000000000010000000110110101000000101100001111110100011101100011000100001101001011111010111000000000000000000000000000 +56.0495 0.812947 +57.0573 6.013311 +73.0397 1.40122 +86.06 30.777547 +87.0678 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +119.0491 1.070086 +121.0287 1.563837 +133.0285 1.98315 +145.0284 18.038113 +149.0233 26.444116 +153.0182 100 +157.0642 0.769052 +159.0441 18.679069 +165.0182 4.636564 +169.065 1.820791 +173.0597 1.569365 +181.0651 1.297161 +185.0603 1.141521 +187.039 4.903716 +187.0754 1.644993 +197.0597 5.329273 +201.0546 1.743114 +215.0703 72.612607 +225.0547 9.294191 +227.0702 2.298529 +229.0496 1.119028 +243.0652 60.985957 +253.0496 32.549016 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +81.0335 8.358658 +91.0543 97.618415 +93.0336 1.954597 +105.0336 5.618147 +115.0543 4.957369 +118.0414 3.110673 +119.0492 27.693806 +121.0285 8.926888 +121.0397 2.958799 +128.0621 29.39618 +129.07 13.983246 +131.0492 10.663818 +131.0857 1.596937 +133.0285 5.246058 +134.0363 9.115522 +137.0234 97.805122 +141.0699 5.34455 +143.0856 10.15485 +145.0285 8.704386 +149.0233 5.334616 +152.0621 39.398317 +153.0699 60.031892 +155.0605 7.869865 +155.0857 0.577244 +157.0648 14.540508 +159.0445 0.480216 +165.0701 2.25195 +169.0649 5.975374 +171.0806 18.829132 +181.0648 100 +182.0727 8.377045 +184.0519 14.287536 +185.06 1.823882 +197.0598 15.215597 +198.0676 11.496189 +199.0753 84.029091 +209.0598 9.060636 +209.0711 5.492593 +210.0679 3.961524 +211.0756 1.228511 +212.0469 2.195329 +213.0548 1.004229 +226.0625 4.606626 +227.0703 29.646484 +237.0547 21.620667 +255.0652 23.986083 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +123.0666 22.711096 +148.0521 0.122193 +181.0861 3.831202 +188.1054 0.169081 +188.1185 0.147538 +201.0789 0.206341 +202.1213 0.18035 +229.1084 0.444193 +230.1164 42.64497 +232.0977 0.307433 +244.0725 0.143863 +244.0956 0.273175 +245.1037 0.461754 +246.1105 0.420743 +247.1192 1.777442 +257.1032 0.259789 +258.1113 14.236407 +259.1195 0.568889 +260.1271 1.175871 +261.0983 16.969724 +275.1141 8.772461 +276.1219 7.551282 +291.1452 100 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +70.0652 2.598818 +80.0495 100 +94.0651 0.290415 +98.0601 49.041742 +106.0651 0.842984 +118.0652 5.425779 +119.0728 0.189771 +120.0809 3.84768 +135.0919 0.17596 +146.0602 5.677994 +148.0757 0.146274 +149.0711 1.012658 +159.0918 0.550453 +177.1023 17.861671 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1022 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +70.0652 0.376518 +80.0495 43.312167 +98.0601 22.588566 +106.0649 0.254003 +118.0653 1.589657 +119.073 0.19123 +120.0809 1.463033 +134.0602 0.187433 +146.0601 6.163341 +148.0756 0.212355 +149.0712 1.130554 +159.0917 0.532384 +160.0757 0.186179 +177.1022 100 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +70.065 11.602369 +71.0604 4.103344 +81.0447 41.852899 +82.0525 100 +83.0602 2.080823 +86.06 4.826921 +109.0397 2.838633 +112.0757 29.319434 +118.0652 7.221031 +120.0444 31.455096 +120.0808 9.166766 +122.06 26.416245 +127.0502 18.345989 +130.0651 8.158661 +132.0808 4.561213 +134.06 20.143956 +135.0679 8.439559 +136.0757 14.545934 +144.0809 6.357452 +145.0891 2.023526 +146.0602 5.726911 +146.0965 9.058205 +148.0757 23.616815 +150.0232 7.012396 +157.9684 9.651999 +158.0965 5.030474 +158.9763 50.743514 +160.0756 4.785596 +162.0914 1.856104 +167.026 2.66881 +167.0815 18.846074 +169.9684 26.334265 +170.9763 6.665211 +172.0752 2.020511 +172.9555 22.97639 +174.0913 13.591774 +177.1021 9.195303 +184.9921 4.812513 +185.9633 11.930009 +186.9713 1.463517 +192.1017 2.715161 +203.0373 5.3059 +244.0043 0.935172 +255.0088 10.21938 +267.0085 5.775887 +522.9485 15.14213 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +134.0612 2.650162 +198.023 100 + +# SampleName = Diethylstilbestrol +# InChI = InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ +# InChIKey = RGLYKWWBQGJZGM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005880000003344321 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1536 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000001000111000000000011101010000000100011100011010010101101111000000000000000000000000000 +107.0492 26.159571 +107.0857 3.376774 +121.0648 14.914328 +133.0648 22.577108 +135.0804 100 +137.0596 5.505944 +145.1014 2.435096 +147.117 5.983229 +149.0598 3.6152 +159.117 10.115548 +161.0593 3.945895 +173.0597 56.477679 +173.096 4.495896 +175.0753 15.903952 +175.1117 10.3715 +187.0752 4.498648 +195.0811 3.769177 +195.1172 3.05897 +199.0753 85.301501 +201.0908 3.031014 +209.0964 4.141155 +211.112 2.381066 +213.0907 19.273049 +214.0989 2.492602 +222.1035 4.515306 +223.1113 12.255581 +223.1481 4.755759 +227.1065 10.159148 +227.1441 2.992629 +239.1062 4.333952 +241.1222 11.196284 +241.1587 10.62021 +251.1429 75.163211 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +86.0963 100 +133.0076 0.206857 +134.0963 0.150993 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +224.1066 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +180.0806 0.340509 +181.0886 0.317234 +196.0751 0.156271 +208.0757 0.410823 +209.0836 20.671622 +222.0914 0.537766 +223.0991 0.375004 +224.1067 100 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +106.0651 39.618052 +107.073 26.984658 +117.0573 6.522807 +118.0652 6.168367 +119.0604 3.376988 +133.076 100 +134.0838 23.670932 +176.1311 1.413252 +198.0549 1.651017 +213.0684 0.703788 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +134.0611 2.341697 +188.0921 0.529731 +198.023 100 + +# SampleName = ETHYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 +# InChIKey = NUVBSKCKDOMJSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.0703 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +95.0491 0.932095 +121.0283 1.588239 +139.0389 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0651 0.300069 +86.0963 100 +133.0074 0.993715 +151.0183 0.123302 +179.0129 0.53331 +179.1066 0.539372 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +224.1066 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +180.0807 2.662675 +214.0417 100 +215.0496 0.701603 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +106.0651 8.105782 +107.073 3.185362 +117.0573 1.162427 +118.065 2.217398 +119.0606 0.79863 +133.076 100 +134.0839 43.261907 +176.1308 22.636323 +213.0691 53.606274 +255.1162 5.009481 + +# SampleName = Diethylstilbestrol +# InChI = InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ +# InChIKey = RGLYKWWBQGJZGM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04611999997905514 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1391 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000001000111000000000011101010000000100011100011010010101101111000000000000000000000000000 +199.1241 15.75878 +223.0765 51.588407 +225.1286 9.21256 +237.0919 28.789503 +238.0998 100 +251.1077 91.334438 +252.1148 28.425796 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +58.0651 0.421207 +86.0964 100 +133.0076 1.105775 +151.0185 0.200523 +179.0129 0.544625 +179.1067 0.483192 +235.1804 63.071957 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +81.0448 24.759356 +110.0587 47.70384 +111.0666 13.01205 +123.0441 13.435324 +123.0666 100 +124.0744 8.625124 +148.0518 1.854638 +151.039 7.820966 +174.0663 13.903275 +175.0979 2.667818 +181.0857 1.780188 +187.0978 18.651513 +188.1057 1.441784 +188.1191 0.721678 +191.0927 6.680276 +199.0979 7.700895 +200.1057 2.707066 +201.1135 30.355717 +202.1217 1.654993 +213.1141 0.626882 +215.093 6.951444 +216.1006 3.97476 +217.1086 3.775954 +219.0771 1.081634 +227.0927 1.328386 +229.1084 49.142545 +230.1163 9.241285 +233.1033 46.362234 +243.0878 2.252207 +244.0719 1.031878 +244.0946 0.671018 +245.1033 37.063788 +247.1188 3.846249 +257.1033 45.949487 +259.0826 12.04095 +259.1191 1.33773 +261.0983 36.817531 +275.1139 25.031643 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +80.0495 6.775194 +81.0448 2.837061 +92.0495 95.547929 +93.0573 3.370751 +94.0649 0.452122 +95.0604 11.682411 +105.0447 0.618563 +107.0604 5.824816 +108.0444 86.633563 +110.0601 6.963147 +120.0557 1.021853 +122.0713 3.928671 +123.0792 2.930766 +124.0869 100 +125.0709 6.154848 +149.0234 3.762339 +156.0114 1.878896 +186.0332 2.205165 +196.087 2.852635 +204.0437 1.423207 +213.1134 6.176621 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +121.0647 100 +159.0803 23.53861 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03964399996903012 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1565 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +244.1089 100 + +# SampleName = Lidocaine +# InChI = InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) +# InChIKey = NNJVILVZKWQKPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010676000016474063 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1805 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100000110000110010000100010000011101011010010001000001101001101101000111001011110111111000000000000000000000000000 +86.0963 100 +133.0075 1.891275 +134.0962 0.113033 +151.018 0.133144 +235.1804 0.587698 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +92.0495 1.611985 +95.0605 0.192357 +108.0444 1.573265 +122.0714 0.579972 +124.0869 11.33835 +149.0233 3.09229 +156.0114 10.998747 +174.0218 0.180528 +186.0331 100 +203.0592 1.282307 +204.0437 14.350565 +205.0859 0.723736 +213.1135 1.690574 +218.0594 0.49086 +261.0805 1.01052 +279.0906 0.16153 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +72.0445 4.141973 +79.0542 5.338436 +81.0698 75.919995 +95.0854 100 +109.1011 6.586714 +137.1324 50.96805 +154.159 47.217457 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +92.0495 1.582757 +95.0605 0.118214 +108.0444 1.239736 +122.0714 0.591527 +124.0869 11.506432 +149.0233 2.951058 +156.0114 10.965336 +174.0216 0.228525 +186.0331 100 +203.0593 1.101786 +204.0437 13.99832 +205.0861 0.930859 +213.1135 1.509411 +218.0592 0.46622 +261.0805 0.987591 +279.0908 23.438614 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +158.9765 0.328193 +172.0756 0.150148 +172.9556 0.195034 +174.0915 0.728204 +177.102 0.258816 +185.9634 1.272746 +186.9704 0.143821 +192.1018 0.199685 +200.1076 0.203364 +203.0368 0.146129 +216.102 1.472072 +217.1336 2.036951 +219.1128 1.155945 +220.1207 0.914899 +234.1126 1.012201 +235.1442 1.29238 +238.0061 0.300909 +244.0054 4.592856 +255.0088 5.767084 +267.0089 0.820036 +268.0162 0.182662 +277.1549 0.362234 +281.0243 0.448691 +282.0325 0.599975 +378.0664 0.157999 +420.0777 0.886543 +421.1089 1.280118 +446.1043 3.649797 +471.1383 0.170931 +487.1309 0.779949 +489.1466 100 +490.1503 0.671104 +513.1472 0.520736 +522.948 0.661774 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +196.1133 19.43436 +240.103 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.046339999983047164 +# MSLevel = MS2 +# IonizedPrecursorMass = 389.1626 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +84.0684 0.199668 +165.0697 14.469113 +166.0776 51.123076 +183.0808 0.42406 +187.1073 0.237444 +193.076 6.29759 +199.0308 0.597963 +201.0463 100 + +# SampleName = Crotamiton +# InChI = InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+ +# InChIKey = DNTGGZPQPQTDQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00983600000381557 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1383 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000100000010000001100000001010101001000010000000000101001001001000111001111010111111000000000000000000000000000 +68.0495 2.158682 +69.0335 7.853793 +91.0543 0.381614 +96.0808 5.808686 +97.0648 0.227354 +105.0699 0.737136 +106.0652 1.296789 +107.0729 0.442666 +108.0809 1.654896 +116.0498 0.106163 +118.0648 0.141201 +132.0809 0.171599 +133.1015 0.13825 +134.0601 25.250247 +134.0965 3.680053 +136.1121 42.595397 +146.0964 0.127426 +148.1124 0.42246 +158.0965 1.100805 +160.1122 0.162481 +161.0831 0.150353 +162.0914 20.382059 +176.1071 1.697363 +176.1435 0.876529 +186.1278 2.245245 +189.1151 0.229529 +204.1383 100 + +# SampleName = Cetirizine +# InChI = InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +# InChIKey = ZKLPARSLTMPFCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005659999999352294 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.1481 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000100000111000100010010100110010101100000101111011011001010011100101111101001111111011111000000000000000000000000000 +387.1483 100 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +163.1117 33.441455 +265.1579 22.86029 +267.1739 15.334948 +279.1751 10.214669 +283.1687 17.38316 +285.1848 11.454764 +299.1644 17.240522 +301.1787 8.270516 +307.1689 29.879036 +313.1796 11.852732 +325.1801 45.073883 +343.1903 100 + +# SampleName = ETHYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 +# InChIKey = NUVBSKCKDOMJSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.0703 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +77.0385 7.013023 +95.0491 100 +105.0446 2.857058 +121.0284 61.357941 +139.0389 55.290246 + +# SampleName = 10,11-Dihydro-10,11-dihydroxycarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) +# InChIKey = PRGQOPPDPVELEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01830799993740584 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.0799 0.47212 +210.0916 1.034477 +236.0705 6.675891 +253.0969 100 + +# SampleName = 2-PHENYL-PHENOL +# InChI = InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H +# InChIKey = LLEMOWNGBBNAJR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04093999999099651 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.0804 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000010000000000011100000000000100011100001010000100001111000000000000000000000000000 +72.0445 1.573464 +115.0542 15.308003 +128.062 100 +129.0698 15.207994 +141.0699 5.264822 +143.0855 17.194429 +152.062 36.967343 +153.0698 40.379614 +155.0603 18.108092 +171.0803 12.988635 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +# InChIKey = RJKFOVLPORLFTN-LEKSSAKUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +77.0385 1.335474 +79.0542 14.978576 +81.0698 15.728795 +83.0491 3.46949 +85.0652 0.455144 +91.0542 6.336512 +93.0699 6.574058 +95.0855 7.81184 +97.0648 89.861537 +105.0698 7.776928 +107.0855 3.705572 +109.0647 100 +111.0802 0.506432 +117.0698 2.003304 +119.0855 5.233277 +121.0646 1.504818 +121.1012 2.141493 +123.0804 15.543121 +129.0696 1.280398 +131.0854 4.215798 +133.1012 3.154731 +135.1166 0.700168 +143.0854 1.681567 +145.1011 3.711209 +147.1169 1.346569 +149.0964 0.591766 +149.1328 0.414888 +155.0856 0.738243 +157.1011 1.188375 +159.1168 1.965486 +163.1119 0.603302 +171.1168 1.021366 +173.1325 1.309245 +183.1172 0.44436 +197.1326 0.523705 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026247999983297632 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.1926 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +199.1226 100 +363.1972 40.367104 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0016199999777199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.2803 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +188.0848 0.812767 +193.1602 1.281925 +205.1598 1.036921 +233.1909 1.605123 +249.1862 1.174465 +251.2017 10.729955 +289.2173 23.304943 +315.2686 0.752993 +323.2382 2.296336 +325.2536 14.24628 +327.2692 17.493051 +333.279 0.609305 +335.2384 1.232592 +341.2486 5.831801 +343.2641 100 +345.2796 72.688004 +351.2326 2.023694 +353.2484 21.785663 +361.2756 1.184278 +363.2903 5.532761 +369.244 0.774423 +371.259 10.558112 +387.2539 1.480888 +389.2697 5.516849 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +77.0387 0.325366 +79.0543 0.125916 +91.0542 3.274924 +93.0573 0.295719 +94.0651 27.394722 +103.0542 0.167309 +104.062 0.406215 +105.0339 0.102717 +117.07 0.511405 +119.0854 0.439118 +120.0809 0.462178 +121.0887 2.051455 +136.112 100 +147.0918 1.728599 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.0645 70.703531 +163.1116 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +77.0386 8.673449 +79.0542 3.480191 +91.0542 59.034267 +93.0573 2.223581 +93.0699 2.285439 +94.065 100 +103.0542 6.197269 +104.062 13.352085 +105.0333 0.234839 +117.0699 8.249148 +119.0855 2.565297 +120.0808 6.746311 +121.0886 13.482252 +136.1121 84.267144 +147.0917 6.711706 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -6.559999974342645E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0935 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +230.0931 100 + +# SampleName = 4-Aminobenzamide +# InChI = InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10) +# InChIKey = QIKYZXDTTPVVAC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000010000001000010000000010101000000101000101100101010011111000000000000000000000000000 +77.0386 2.762303 +81.0699 0.2729 +92.0494 28.211896 +94.065 23.07867 +110.0601 2.662971 +120.0444 100 +137.0711 1.248533 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0016199999777199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.2803 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +407.2802 100 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +77.0388 0.221732 +91.0543 0.518246 +94.065 100 +105.0334 0.604166 +121.0886 1.176483 +147.0914 0.611421 + +# SampleName = 2,6-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +# InChIKey = UFFBMTHBGFGIHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +94.0652 0.400347 +105.0698 16.731265 +106.0648 0.400071 +107.0728 59.389051 +122.0963 100 +133.076 0.976705 + +# SampleName = 2,6-DIMETHYLANILINE +# InChI = InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +# InChIKey = UFFBMTHBGFGIHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +79.0545 0.508512 +94.065 0.801357 +105.0698 28.05388 +106.0648 0.74453 +107.0728 100 +133.076 1.625495 + +# SampleName = N-Isopropyl-N-phenyl-p-phenylenediamine +# InChI = InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 +# InChIKey = OUBMGJOQLXMSNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000100000000010010000010101000000101100111100001010111101000000000000000000000000000 +80.0494 0.305793 +81.0573 0.414769 +103.0542 1.171965 +105.07 0.188639 +118.0654 0.290223 +120.0807 100 +129.0699 2.44643 +141.07 0.15827 +142.0779 0.31306 +143.0855 0.459126 +144.0812 0.137411 +145.0887 0.230817 +154.078 0.168626 +155.0857 0.743729 +157.1012 0.289638 +165.0699 0.271505 +166.0771 0.150217 +167.0858 0.341267 +168.0809 0.292115 +168.0936 0.310708 +169.1013 0.782526 +177.0697 0.12648 +178.0778 8.790076 +179.0858 0.23912 +180.0809 3.646803 +181.0889 0.698099 +181.1011 0.325888 +182.0965 0.931994 +183.1169 0.568579 +192.0935 0.312188 +193.1013 11.534722 +194.0966 2.371151 +195.1043 14.628814 +208.1124 0.774825 +209.1202 0.353401 +210.1278 6.807557 +211.1239 0.37781 +225.1387 0.684589 +227.1543 69.028274 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0016199999777199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.2803 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +188.0839 1.012811 +407.2802 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +167.0856 0.422284 +177.0701 0.300738 +179.073 1.245432 +192.0813 0.114718 +193.089 2.502536 +194.0964 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +319.1191 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +72.0445 1.171521 +79.0541 0.79649 +81.0698 17.596994 +89.071 1.182028 +95.0855 18.294473 +107.0603 1.093429 +109.1012 1.323776 +123.0553 0.620476 +137.1324 49.642079 +154.1589 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +167.0852 24.077854 +177.0699 22.94127 +179.0728 53.226104 +194.0964 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +146.0112 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +269.0455 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +179.0351 40.329041 +191.0351 33.007778 +243.1026 8.584047 +269.0819 4.251207 +275.1289 28.203945 +287.0926 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +198.0229 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0554 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +134.0609 11.152428 +188.0915 6.789614 +198.023 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +179.035 41.705333 +191.035 34.86382 +243.1033 7.417951 +269.0825 6.124432 +275.1291 29.718994 +287.0926 100 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +109.0448 29.31044 +116.0495 6.756973 +123.0242 0.529002 +129.0698 0.17092 +144.0446 0.371978 +147.0603 0.140871 +156.0809 2.202577 +159.0606 0.906188 +166.0652 4.200439 +168.0808 0.463585 +184.0757 0.848298 +221.0637 1.022438 +222.0716 0.491067 +224.0874 0.58828 +227.0717 0.10292 +234.0714 6.028568 +235.0917 1.391611 +236.0873 1.048102 +238.0663 0.774738 +242.0963 0.939037 +245.0762 0.198681 +247.0795 1.086585 +250.1028 1.103895 +260.0858 0.159281 +262.1026 100 +280.1132 16.38356 +307.1605 13.770091 +325.1711 47.923873 +326.1747 0.655236 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +91.0543 26.316856 +103.0543 31.055522 +159.0442 100 +177.0548 20.595406 +207.0655 14.689139 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +91.0543 2.806801 +159.0441 33.645397 +177.0547 7.419514 +207.0654 100 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +165.0696 0.291388 +167.0854 100 + +# SampleName = Citalopram +# InChI = InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +# InChIKey = WSEQXVZVJXJVFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032488000044850196 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1711 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000011000000000000001000010001000000010000000010111000001001000110001011101100110100010010011001010011000101101111011011110111111000000000000000000000000000 +70.0652 0.234001 +72.0809 0.2481 +83.0291 0.146187 +84.0809 1.876516 +97.0451 0.193295 +103.0542 0.148632 +109.0448 100 +110.0481 5.539702 +116.0495 16.167383 +121.0449 1.547008 +123.0242 1.370482 +123.0606 0.865831 +129.0699 1.348446 +130.0651 1.202332 +133.0449 0.673564 +135.0606 0.164295 +140.0497 1.867431 +142.0652 0.937166 +144.0445 1.544064 +146.0528 0.276615 +147.0605 0.793284 +154.0652 1.216075 +156.0808 5.046254 +158.0603 0.265661 +159.0605 0.61704 +166.0652 12.185004 +168.081 0.582968 +176.0878 0.120139 +183.0606 0.121956 +184.0759 0.501644 +190.0648 0.275771 +202.0783 0.24077 +203.0736 0.329438 +209.0756 0.165668 +215.0856 2.632931 +218.0601 1.264028 +220.056 0.490261 +220.0685 1.484949 +221.0636 7.793685 +222.0719 4.707014 +223.092 0.179661 +224.0872 0.312571 +227.073 7.054039 +233.0763 1.335087 +234.0714 26.727352 +235.0918 3.900809 +236.0877 2.51183 +237.0584 0.239547 +238.0664 5.162395 +240.081 1.544945 +241.0891 1.771901 +242.0965 6.977069 +245.0629 0.142439 +245.0765 0.84766 +246.0717 1.865397 +247.0792 22.496132 +250.1027 4.570507 +259.0792 0.203445 +260.0871 2.325014 +261.0953 2.21131 +262.1026 25.809821 +307.1609 1.70394 +325.1712 2.176199 +326.1744 0.277595 + +# SampleName = 2-Hydroxycarbamazepine +# InChI = InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) +# InChIKey = VPZIYMMSJFWLSP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010010001010110011100010001010100111100101110001111011111000000000000000000000000000 +165.07 0.519336 +167.0732 1.297627 +179.073 0.331147 +180.0807 100 +181.0886 4.887341 +182.0963 34.882149 +192.0808 0.84394 +193.0882 0.49126 +208.0758 1.523029 +210.0913 35.564098 +236.0709 1.142694 + +# SampleName = Finasteride +# InChI = InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +# InChIKey = DBEPLOCGEIEOCV-WSBQPABSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045608000050378905 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.285 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010101000000000001110001011010001001011100111110100001111010000010101110101011000011111110111000000000000000000000000000 +70.0651 3.634929 +72.0443 9.438432 +77.0386 3.522229 +79.0542 25.53855 +81.0699 37.729624 +83.0854 1.948798 +86.0601 6.983825 +91.0542 26.391479 +93.0698 44.862879 +95.0855 100 +96.0443 12.018078 +98.06 11.644478 +105.0698 36.591975 +107.0855 34.720458 +108.081 3.115098 +109.0648 2.192024 +109.1012 12.766405 +110.06 13.131588 +112.0757 1.370421 +117.0699 7.624974 +119.0855 37.689392 +120.0806 1.44745 +121.0648 4.952325 +121.1012 15.954761 +122.06 11.30101 +124.0756 9.412846 +126.0913 3.438803 +128.0621 1.74737 +129.0699 5.175013 +131.0855 22.91029 +133.1011 29.691946 +135.1168 7.274605 +136.0754 3.660213 +138.0911 5.413946 +143.0854 12.604434 +145.1011 26.478154 +147.0802 2.5347 +147.1168 27.810212 +148.1208 1.242538 +149.1327 3.151677 +150.0909 2.334905 +155.0853 5.628908 +157.1013 8.076193 +159.1168 12.4495 +161.0961 5.366846 +161.1324 8.55532 +164.1069 1.251897 +169.1011 3.370443 +171.1166 6.165135 +173.0958 2.937371 +173.1324 13.982329 +175.1117 2.779474 +175.148 12.511851 +181.1016 3.08808 +183.1168 3.220121 +185.1323 12.101016 +187.148 22.202396 +189.1637 5.658838 +195.1173 4.394736 +197.1325 5.730531 +199.1119 1.272871 +199.1481 1.783225 +201.1638 1.567405 +204.1747 1.800833 +209.1327 1.289974 +211.1473 1.914054 +213.1273 1.127448 +213.1642 3.765606 +215.1428 5.997373 +220.1698 2.890726 +232.1695 1.999433 +237.1642 1.223886 +249.1958 4.285673 +254.19 1.888619 +299.212 7.608292 +305.2586 25.292278 +355.2749 3.621412 +357.2539 9.165025 +373.2851 2.654756 + +# SampleName = Metformin +# InChI = InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) +# InChIKey = XZWYZXLIPXDOLR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.021352000004526417 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1087 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000010011010001110000001000000000000100000100000010010000000010000000000100000110100001010110000000000000000000000000000000 +71.0603 100 +85.0509 30.706861 +88.0869 31.23613 +113.0822 19.419198 +130.1088 7.235411 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +77.0386 9.270416 +83.0604 72.242543 +94.0651 15.468482 +104.0494 100 +105.0446 4.047535 +139.0502 2.087539 +145.0758 3.079003 +146.0598 4.691194 +159.0917 9.070113 +187.0865 4.589556 +204.113 9.649788 +214.0972 12.109339 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012155999996821265 +# MSLevel = MS2 +# IonizedPrecursorMass = 114.0662 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +86.0713 100 +114.0662 31.350913 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +83.0603 0.739546 +94.0649 0.299271 +104.0492 0.313597 +139.0502 2.306201 +145.0762 0.499396 +146.0595 0.253535 +159.0916 5.870602 +173.0709 2.531684 +187.0865 8.638023 +189.0895 0.88253 +204.113 88.287075 +214.0972 100 + +# SampleName = 4-Formyl-antipyrine +# InChI = InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = QFYZFYDOEJZMDX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0972 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010100000000010000000000001100010010000010011111101000000000010100001001110100100000101110000111000111000101011111111000000000000000000000000000 +77.0386 0.675092 +79.0542 0.219195 +83.0492 5.660346 +86.06 1.010403 +91.0541 0.388223 +92.0495 0.609186 +93.0337 0.171739 +95.0604 0.179929 +96.0443 0.335033 +96.0682 0.744779 +98.0601 3.470932 +103.0542 0.145099 +104.0495 1.398413 +105.0335 0.701769 +105.0447 0.234424 +106.0651 11.92462 +107.0604 1.351466 +111.044 15.196004 +117.0571 0.349824 +117.0699 0.352997 +118.0652 1.696169 +119.0853 0.407851 +120.0445 0.351809 +120.0808 0.777756 +130.0651 2.113224 +131.0599 0.160767 +131.0729 1.571783 +132.0681 0.950188 +132.0807 0.625825 +133.052 0.171281 +133.0763 0.258801 +139.0504 0.342449 +142.065 0.788049 +144.0808 1.843908 +145.065 0.604527 +145.0762 0.397983 +145.0885 0.296172 +146.0598 0.140459 +146.0837 1.001609 +146.0964 0.556632 +147.0917 6.172931 +148.0755 0.262016 +149.0711 0.845567 +156.0679 0.178938 +157.0525 0.302429 +158.06 0.714137 +159.056 0.209058 +159.0916 2.803205 +160.0761 0.192334 +160.0994 0.974333 +161.1073 0.85411 +171.0552 0.149861 +171.0919 0.237315 +172.0628 0.61258 +172.0755 0.520492 +173.071 0.236886 +174.0787 1.894397 +185.0709 0.489581 +186.055 0.738244 +187.0865 1.37398 +188.0948 0.583013 +189.1022 6.164453 +199.0865 1.438651 +200.058 1.985113 +202.0737 1.67845 +215.0814 27.036386 +217.0969 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +81.0335 1.862874 +94.0413 0.982981 +95.0491 55.502031 +105.0447 45.275479 +106.0417 0.122928 +115.0542 0.220435 +117.0572 0.130938 +128.0621 0.180968 +129.0698 0.210294 +139.0542 0.155304 +140.0494 0.488019 +143.0728 0.106603 +152.062 0.244347 +153.0698 0.40765 +154.0777 0.443286 +155.0602 0.14396 +156.0806 0.229837 +166.0651 1.178132 +167.0728 0.348439 +168.0681 0.28145 +181.076 1.228827 +182.0838 0.528404 +183.0917 0.818761 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +87.044 0.847349 +91.0543 16.886513 +93.07 23.226573 +103.0543 26.368275 +120.0571 3.615955 +121.0649 94.960407 +138.9947 100 +139.0058 55.063028 +161.0958 0.790577 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +77.0387 0.205567 +79.0543 1.244355 +84.0809 0.621777 +86.0966 0.330093 +91.0542 0.569504 +94.0654 0.258963 +95.0857 0.315656 +96.0808 0.911298 +103.0543 1.396297 +104.0621 0.180747 +105.0699 8.62331 +107.0493 0.574353 +109.0645 0.203202 +118.0413 0.851454 +119.0492 0.619911 +120.0571 0.990488 +121.0649 1.514719 +122.0728 0.65579 +122.0965 1.864101 +123.0804 0.174239 +124.0519 0.353844 +131.0489 0.179691 +132.0568 0.205818 +133.0649 7.265224 +133.0763 0.664933 +134.0727 4.852803 +135.0441 2.223898 +135.0805 4.626352 +136.052 0.851319 +137.0597 0.862376 +138.0677 0.756498 +139.0754 0.675514 +146.0725 0.132173 +149.06 0.576814 +150.0676 37.911008 +151.0749 5.574013 +152.0829 0.990518 +164.0832 0.539665 +165.0911 100 +166.0944 7.322303 +176.0706 0.27301 +177.0911 4.199085 +186.0919 0.176937 +187.0993 0.398529 +191.1067 0.724432 +202.0867 0.434787 +203.0942 0.354934 +214.1235 0.127055 +218.1178 2.84983 +233.1539 0.372177 +243.1383 0.713432 +244.1331 0.156318 +245.1414 0.747483 +260.1646 5.626907 +261.1601 2.844172 +303.207 4.168428 +304.2111 0.578002 + +# SampleName = ETHYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 +# InChIKey = NUVBSKCKDOMJSU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +92.0267 2.110296 +93.0346 7.794243 +136.0166 12.698091 +137.0244 100 +165.0557 4.211813 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +70.0651 2.311757 +77.0386 39.352768 +81.0448 9.557182 +91.0543 17.965084 +92.0495 5.89556 +93.0335 2.745166 +95.0604 12.7869 +96.0444 2.277171 +96.0682 25.051791 +98.0601 19.245321 +103.0543 12.610785 +104.0495 100 +105.0336 5.542141 +105.0447 12.391403 +105.0699 6.350358 +106.0651 92.30874 +111.0553 1.774136 +115.0542 12.197715 +117.0573 17.928012 +117.0699 37.818948 +118.0651 45.249029 +120.0808 31.454238 +130.0651 51.166958 +131.0729 45.57966 +132.0807 18.94707 +133.0521 10.003158 +133.0761 5.30144 +134.0963 5.680169 +135.0554 1.335757 +144.0808 36.56269 +145.0648 13.787055 +145.076 17.880054 +145.0888 2.051383 +146.0838 36.207764 +146.0965 5.821628 +147.0916 75.084172 +148.0757 1.977661 +149.071 5.585653 +157.0522 8.935896 +158.0602 1.483937 +159.0555 3.496428 +159.0916 3.321224 +160.0994 2.022363 +161.1073 17.681956 +172.0757 6.695866 +174.0788 30.734656 +189.1021 92.766512 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +77.0387 2.759957 +78.0339 15.854233 +79.0419 2.322715 +80.0495 19.190309 +81.0574 3.3954 +90.0341 2.018731 +91.0417 45.359629 +92.0496 21.548993 +93.045 4.1651 +93.0574 4.739597 +96.0446 4.039585 +103.0418 15.279611 +104.0372 3.46359 +104.0495 4.949538 +105.0448 11.159971 +106.0288 2.869985 +106.0653 4.660167 +107.0603 5.193824 +110.0601 2.985759 +117.0449 7.824394 +117.0574 2.736852 +118.0526 57.10134 +118.0654 3.04171 +119.0605 55.318402 +120.0197 4.284371 +120.0445 9.309093 +120.0683 5.945665 +121.0395 5.870731 +122.0478 4.099783 +126.055 10.182203 +129.0449 6.327331 +130.0405 2.862117 +130.0526 12.321703 +131.0479 8.833759 +131.0604 16.734836 +132.0557 6.878972 +133.0397 3.38416 +134.0601 5.62045 +135.0554 10.589221 +136.0635 3.66329 +147.0554 48.971339 +148.0631 74.341233 +149.0584 28.704348 +160.0506 15.671393 +163.0501 3.504929 +164.0583 12.507415 +176.0457 5.596721 +177.0534 42.024301 +178.0612 50.616148 +188.1073 3.665913 +194.0561 100 +195.064 49.179499 +212.0668 39.683977 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +180.1133 30.951275 +282.0211 100 +308.0009 67.58032 + +# SampleName = ESTRADIOL +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 +# InChIKey = VOXZDWNPVJITMN-ZBRFXRBCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00600799995709167 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1849 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +100.0756 1.882446 +109.0648 6.199759 +131.085 1.895334 +143.0856 2.983538 +145.1012 2.364335 +147.1172 2.487941 +159.1168 2.127198 +181.1008 2.326609 +185.1325 3.629688 +195.1165 14.377804 +197.1323 100 +199.1115 2.325554 +201.1267 2.360117 +209.1331 2.790454 +213.1639 2.688874 +215.1428 10.925383 +227.1786 3.652651 +237.1636 29.811708 +255.1741 48.708344 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +72.0444 100 +82.0651 11.165685 +83.0856 0.876621 +97.0073 0.738258 +110.06 15.671245 +121.0074 0.930811 +133.0077 2.726934 +135.0553 18.471632 +136.0392 34.176594 +153.0658 98.180049 + +# SampleName = Norethisterone +# InChI = InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 +# InChIKey = VIKNJXKGJWUCNN-XGXHKTLJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04392800002506192 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.2006 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000010000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101001010110101100111000000000000000000000000000 +77.0385 2.022403 +79.0542 11.63964 +81.0699 14.41513 +83.0491 28.040861 +91.0543 20.256894 +93.0699 15.818177 +95.0492 1.234333 +95.0855 9.913089 +97.0649 2.880438 +103.0542 1.882078 +105.0699 25.024576 +107.0491 13.140254 +107.0856 11.77096 +109.0648 100 +109.1011 8.883683 +111.0803 2.648106 +115.0541 3.250733 +117.0699 18.832739 +119.0855 29.602437 +121.0647 3.532661 +121.1012 10.92311 +123.0805 7.418494 +128.0621 2.223246 +129.0698 11.444209 +130.0776 1.873419 +131.0855 24.139677 +133.0649 2.589358 +133.1011 11.027714 +135.0804 20.16587 +135.1169 3.734586 +137.0963 1.525511 +141.0701 3.240991 +142.0777 2.83778 +143.0855 21.926665 +144.0934 1.49904 +145.1012 26.621037 +147.0804 3.844947 +147.1166 5.515603 +149.096 10.552864 +149.1326 1.135633 +151.1116 0.85405 +154.0778 0.741869 +155.0855 6.368325 +156.0934 2.995669 +157.1011 15.549041 +159.0804 3.374624 +159.1168 8.327897 +161.096 10.972656 +161.1325 7.830513 +163.1118 7.301787 +165.0701 1.173667 +166.0774 1.007118 +167.0854 3.296343 +168.0933 1.259377 +169.1012 9.316809 +171.1168 19.876611 +173.0962 2.016548 +173.1325 9.562525 +175.1117 5.504681 +179.0855 2.076869 +181.101 4.347103 +183.1167 6.897592 +185.096 1.731618 +185.1324 7.925128 +187.1118 1.531366 +187.1485 1.979449 +188.1278 0.880373 +189.127 1.968969 +192.0934 0.787086 +193.1011 3.084922 +195.117 4.352614 +197.0966 0.702507 +197.1325 4.177503 +199.1117 1.147836 +199.1479 1.921243 +201.1274 2.158643 +205.1016 0.973611 +207.1168 2.74154 +208.1247 1.23758 +209.1322 2.547979 +211.1481 5.491691 +213.1638 11.713443 +221.1321 3.67269 +222.141 0.988126 +223.148 4.229067 +225.1263 1.001951 +227.1423 0.910583 +229.1595 1.239204 +231.1743 20.787046 +233.1323 1.049481 +235.1476 2.021763 +237.1633 1.41825 +239.1427 1.006183 +239.1796 1.231135 +253.1587 1.145031 +263.1797 2.156626 +281.1899 3.828464 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +78.0339 4.270389 +94.0288 1.196073 +96.0445 6.13535 +111.995 3.706037 +112.0394 1.4488 +114.0106 6.461597 +130.0057 0.493567 +139.9898 28.594871 +152.0618 0.553938 +177.0581 0.275309 +195.0549 0.63008 +196.0637 0.274177 +202.0772 0.284081 +229.0887 0.764179 +230.0365 0.740672 +242.0827 0.591141 +243.0919 4.988309 +244.1 2.259973 +253.0761 2.679096 +254.0841 5.151555 +264.0581 1.228542 +270.0787 1.127874 +271.0867 69.762219 +272.0944 72.048548 +289.0528 18.852264 +305.0475 1.178434 +306.0546 0.783327 +307.0633 100 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +# InChIKey = RJKFOVLPORLFTN-LEKSSAKUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +77.0385 0.327231 +79.0542 3.082166 +81.0699 4.164456 +83.0491 2.970479 +85.0648 1.539916 +91.0543 1.308653 +93.0699 2.905397 +95.0856 4.626184 +97.0648 90.290529 +105.0699 2.766027 +107.0855 2.965353 +109.0648 100 +111.0806 0.558038 +117.07 0.789446 +119.0855 3.704167 +121.0647 0.892921 +121.1011 3.481403 +123.0804 12.788296 +131.0855 2.866061 +133.1012 3.985269 +135.1168 1.893857 +137.0961 1.762318 +143.0854 0.790494 +145.1012 3.885382 +147.1168 3.746297 +149.0961 1.076033 +149.1324 1.201322 +151.112 0.3588 +155.0861 0.332186 +157.1012 1.393114 +159.1168 3.990834 +161.1324 2.37022 +163.1118 2.08944 +163.1483 0.59554 +165.1271 0.2317 +169.1008 0.591186 +171.1167 1.939489 +173.1325 3.613812 +175.112 0.419474 +175.1481 1.058785 +177.1273 2.057192 +183.1167 0.919833 +185.1325 1.140589 +187.1117 0.293239 +187.1479 1.723994 +189.1276 0.776187 +189.1631 0.592045 +191.1432 0.453339 +197.1324 0.810228 +199.1481 1.496891 +201.1639 1.053731 +209.1325 0.325936 +211.1475 0.42201 +213.1642 1.417299 +215.1424 0.416652 +215.1791 1.061704 +223.1476 0.539865 +227.1793 0.748648 +229.1595 0.265545 +237.1649 0.214197 +239.1792 1.602175 +241.158 0.377453 +253.195 0.824441 +255.2108 1.656539 +257.1895 0.237123 +273.2213 0.311393 +279.2106 0.985973 +297.2212 2.076734 +315.2318 0.56762 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +72.0443 37.65344 +133.0074 3.341845 +151.0184 0.400364 +153.0657 100 +179.0129 2.518863 +179.1064 2.409167 +188.0904 0.429297 +188.1034 0.447746 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +86.0965 4.113599 +98.0964 12.636357 +116.107 73.259161 +129.0696 2.614179 +132.102 4.055031 +141.0698 5.416885 +155.0854 3.244524 +157.0648 30.118256 +165.0694 2.551807 +183.0804 100 +218.1175 18.155384 +242.1543 4.996583 + +# SampleName = Ametryn +# InChI = InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = RQVYBGPQFYCBGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042543999995814374 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1277 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +91.0322 0.105319 +96.0556 0.390596 +138.0776 0.185921 +138.1028 0.671318 +158.0491 0.489504 +171.0569 0.170794 +180.1249 0.190402 +186.0807 100 +200.0964 0.139171 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +86.0964 3.946264 +98.0964 19.123674 +116.107 82.177971 +129.0699 3.220832 +132.1019 4.311264 +141.0697 4.45548 +155.0852 4.22469 +157.0648 34.156541 +183.0804 100 +218.1176 19.567851 +242.1541 5.972579 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +83.0604 40.129098 +85.076 5.267409 +94.0651 100 +104.0494 22.413106 +118.0651 10.052749 +128.0491 14.731623 +130.0647 10.840813 +146.06 17.147186 +159.0916 12.437042 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +75.9949 2.56886 +77.0386 58.900248 +83.0239 1.006447 +87.9949 11.456775 +92.0495 100 +93.0573 9.553754 +94.0651 21.519154 +95.0491 5.769707 +100.9901 18.308407 +101.9742 2.901354 +104.0494 74.958919 +105.0447 21.812966 +116.0495 0.939611 +116.9976 3.066751 +119.001 0.981033 +119.0604 3.498282 +120.0445 1.377471 +128.9849 30.333055 +130.0651 7.358317 +131.0603 3.982819 +132.0444 3.911799 +142.0526 2.089137 +143.0602 0.490236 +146.0115 32.963206 +149.0152 2.815568 +150.0105 6.455908 +158.0711 1.040673 +159.0555 2.696918 +159.0676 0.443966 +160.0632 0.832324 +166.0048 0.423383 +177.0214 1.125897 +178.0058 0.831542 +186.0665 3.17841 +193.0289 10.349063 +195.0317 1.20527 +205.0164 1.664036 +222.0427 35.301756 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +70.0399 100 +83.0855 0.78249 +115.0544 0.894023 +116.0622 0.616245 +125.0152 22.212673 +139.0309 1.805552 +151.0308 11.045978 +165.0465 2.725859 +179.0618 0.52723 +308.1521 0.484842 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +194.0563 0.588936 +212.0666 100 +266.0192 0.193062 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +83.0604 44.23038 +85.076 25.347089 +94.0651 100 +104.0495 31.781519 +111.0551 7.54962 +118.0651 9.002025 +128.0489 4.92962 +130.0651 8.646076 +132.045 4.324304 +145.076 10.163038 +146.06 30.383038 +158.0598 5.169367 +159.0916 50.099494 +187.0866 14.257215 +189.0894 14.664051 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +285.0106 100 + +# SampleName = Chlorfenvinphos +# InChI = InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8- +# InChIKey = FSAVDKDHPDSCTO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0045979999754308665 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9768 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000100000000001000000000001001100110100101000000000101010100010001010001010111011010101101111000000000000000000000000000 +98.9841 8.716141 +127.0153 22.846246 +155.0466 100 +204.9375 6.171122 +330.9456 40.915283 + +# SampleName = Chlorfenvinphos +# InChI = InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8- +# InChIKey = FSAVDKDHPDSCTO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0045979999754308665 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.9768 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000100000000001000000000001001100110100101000000000101010100010001010001010111011010101101111000000000000000000000000000 +98.9841 9.46457 +127.0154 28.349638 +155.0467 100 +204.9372 4.411481 +330.9456 34.100241 + +# SampleName = Cortisone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +# InChIKey = MFYSYFVPBJMHGN-ZPOLXVRWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05000400000199079 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.201 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +163.1116 37.164661 +265.1584 19.07378 +267.1749 8.632319 +279.1755 11.109419 +283.1699 26.669894 +285.1858 9.642958 +299.1641 9.93179 +301.1799 12.613955 +307.1695 33.413655 +313.1802 14.107613 +325.1799 54.668088 +343.1905 100 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +92.0494 100 +93.0447 4.692897 +93.0573 7.44714 +94.0525 9.500156 +95.0603 38.448391 +108.0443 90.44255 +110.06 7.517695 +156.0111 2.121858 +184.0869 22.534607 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +72.9839 1.898149 +90.0338 17.924023 +91.0416 2.889984 +98.9996 14.192505 +126.0104 100 +144.0211 3.475522 +151.0058 0.443635 +166.0164 0.136618 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +250.0195 100 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +204.9842 1.299662 +285.0106 100 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0444 6.228869 +137.071 0.253592 +150.1025 0.259112 +166.0976 2.735504 +167.1049 0.160228 +182.1287 100 +194.0925 0.632718 +195.1603 34.340201 +239.1506 0.141872 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +72.0807 18.119099 +84.0808 2.749236 +86.0964 1.195833 +98.0962 0.4531 +100.112 100 +102.0913 4.367374 +116.1068 0.359476 +126.1277 1.958853 +144.1382 35.243583 +146.0967 0.50688 +160.1121 1.729994 +174.1277 1.102528 +202.1224 0.580262 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +74.0601 3.955471 +98.0965 3.765629 +116.1071 20.108805 +145.0649 13.683642 +162.0915 10.631359 +163.0758 0.469177 +164.0708 1.29176 +173.0598 5.68945 +178.0863 3.40756 +180.102 5.370286 +190.0863 100 +204.1384 3.153725 +207.1129 3.734907 +208.0969 35.523342 +225.1234 96.420716 +232.1331 3.126209 +249.1599 6.083486 +250.1438 9.210059 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +70.065 100 +82.0651 3.62906 +83.0729 0.922326 +84.0809 2.32981 +93.0336 2.48407 +96.0808 1.830217 +103.0544 1.460982 +109.0284 3.702898 +109.0448 25.097804 +123.0441 8.093591 +123.0604 32.628262 +135.0604 26.704421 +136.0683 12.39998 +137.0755 1.018779 +138.0714 1.293346 +139.0391 3.323876 +143.0852 0.738913 +147.0605 6.766898 +148.0684 4.660395 +149.0761 5.224879 +150.0713 6.627905 +151.0389 30.926978 +161.0594 0.888695 +161.0762 12.304849 +163.0917 43.477684 +164.0872 4.835806 +175.0925 2.011589 +176.0998 3.348873 +178.1027 14.207005 +188.1186 1.368005 +190.1025 1.402846 +192.1183 82.687882 +193.1257 1.738525 +330.1503 9.953481 + +# SampleName = Propyphenazon +# InChI = InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 +# InChIKey = PXWLVJLKJGVOKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1492 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010100000000010001000000011100010010000000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +98.0603 0.162921 +104.0493 0.130843 +110.0965 0.538078 +112.0757 0.504333 +112.1121 1.505041 +118.0653 0.29193 +120.0809 0.77043 +130.0651 0.293617 +131.0731 0.636525 +132.0806 0.510425 +133.0759 0.125712 +134.0965 0.184832 +138.0914 0.756944 +144.0809 0.929961 +146.0839 0.936875 +146.0966 1.037756 +147.0919 0.228399 +148.0756 0.259596 +160.0995 1.570657 +161.1073 1.125996 +172.0757 0.341278 +172.112 1.609447 +174.0785 0.201032 +188.0943 0.73953 +188.1315 0.168948 +189.1022 68.32131 +201.1023 6.568202 +203.1544 1.52795 +215.1178 0.258699 +216.1257 7.472815 +231.1491 100 + +# SampleName = Paroxetine +# InChI = InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +# InChIKey = AHOUBRCZNHFOSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00227999998969608 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.15 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000100000000000001000000000000001000010001000001001000000110011011100001110110011010101110000101111011111000010011000011111101111011111011111000000000000000000000000000 +70.0651 100 +82.0652 5.161402 +83.073 0.926836 +84.0808 1.08821 +93.0336 3.485952 +96.0808 1.276892 +103.0543 13.339978 +109.0284 6.627599 +109.0448 53.606138 +115.0543 6.987216 +121.0285 2.052699 +123.0442 2.597463 +123.0605 31.664498 +133.0448 6.425734 +135.0604 77.582309 +136.0683 11.915113 +143.0857 0.945351 +147.0605 8.940895 +148.0683 10.020413 +149.0763 3.594896 +150.0715 5.304768 +151.039 13.377529 +161.0761 11.668062 +163.0918 12.910866 +164.0873 1.949767 +175.0915 0.88294 +178.1025 1.559393 +192.1183 6.812167 + +# SampleName = 4,4'-Methylen-bis(2-methyl aniline) +# InChI = InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 +# InChIKey = WECDUOXQLAIPQW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001000100000000010010000010101000000101100111100011010111101000000000000000000000000000 +168.0807 9.560816 +184.0995 100 +185.1073 2.480619 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +131.0494 0.259552 +133.0648 0.858954 +134.0727 0.378064 +135.0442 2.687905 +135.0808 0.27735 +149.0596 0.699521 +150.0676 12.854468 +151.0752 0.483761 +165.0911 83.225066 +166.0944 1.029509 +177.0912 0.565307 +218.1174 0.302108 +233.1541 0.610477 +243.1382 0.85194 +245.1405 0.233178 +260.1646 14.555875 +261.1602 1.03388 +264.1957 0.471012 +291.2069 0.81983 +303.2069 100 +304.2106 2.123975 +386.2329 1.589892 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +74.06 0.781836 +86.0965 1.039212 +91.0542 0.481405 +93.0698 0.274997 +96.0809 0.52346 +98.0964 15.258682 +105.0699 0.387626 +116.107 81.940975 +117.0697 0.423817 +121.0648 20.828016 +129.07 0.476121 +131.0856 2.817143 +133.0648 10.843013 +135.0805 1.017022 +141.0701 0.780999 +143.0855 1.262456 +144.0568 0.500522 +147.0805 1.925321 +148.0758 0.356871 +149.096 0.322671 +150.0913 0.908279 +159.0804 44.694654 +161.0961 9.008213 +163.1118 3.523137 +165.091 4.644656 +169.0761 0.528502 +175.1118 1.017046 +176.107 19.495001 +177.091 9.166073 +179.1066 1.655408 +191.1066 100 +194.1175 15.42145 +201.1273 1.803423 +218.1538 43.93974 +226.1436 25.628169 +233.1533 1.177162 +250.1802 11.079249 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +# InChIKey = RJKFOVLPORLFTN-LEKSSAKUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 73 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +95.0855 0.664101 +97.0648 25.021268 +105.07 0.861674 +107.0856 0.705782 +109.0648 15.250044 +119.0856 1.627527 +121.101 1.353832 +123.0805 3.740919 +131.0855 1.632578 +133.1013 1.677633 +135.1167 1.403434 +143.0854 0.683193 +145.1012 3.285666 +147.1168 2.12654 +149.1328 0.804808 +155.0855 0.584359 +157.1012 1.97599 +159.1169 3.414361 +161.1326 1.343053 +163.1119 1.621474 +165.1275 0.404966 +169.1011 0.931958 +171.1168 3.371022 +173.0961 0.327673 +173.1324 3.787208 +175.1118 0.688072 +175.148 1.386708 +177.1274 2.32769 +179.1436 0.343463 +183.1167 2.21056 +185.1324 2.448522 +187.1115 1.729621 +187.1483 1.685255 +189.1273 3.055194 +189.1636 1.250777 +191.1427 1.28265 +195.1171 0.668617 +197.1325 3.282001 +199.1478 2.285145 +201.1273 1.251589 +201.1637 5.556988 +203.1428 1.323941 +205.159 0.411668 +209.1324 2.320168 +211.1483 2.045657 +213.1272 0.843719 +213.1637 4.664862 +215.143 6.787025 +215.1794 10.058555 +217.1586 1.209955 +219.174 2.039428 +223.1481 8.025345 +225.1638 1.749259 +227.143 1.689897 +227.1793 4.232783 +229.1586 5.632735 +231.1749 0.594491 +233.1899 3.270083 +237.1638 3.366431 +239.1794 12.197934 +241.1587 6.714068 +245.1899 4.380081 +251.1794 2.266907 +253.1949 9.009927 +255.1743 3.014729 +255.2106 15.095795 +257.1898 1.856503 +269.1902 2.603031 +269.2264 1.858334 +271.2056 2.382727 +273.2213 9.691078 +279.2105 42.776358 +297.2211 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +196.1132 100 + +# SampleName = Amantadine +# InChI = InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 +# InChIKey = DKNWSYNQZKUICI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1434 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000001000000100000000010011000001100000000010000010000100000000000100101100011010010101000000000000000000000000000 +135.1168 100 +152.1434 24.734717 + +# SampleName = 4-Isopropylaniline +# InChI = InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 +# InChIKey = LRTFPLFDLJYEKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02458400001614791 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.1121 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000001000000000000000000000000000100000000010000000000101000000001000111100001010111101000000000000000000000000000 +91.054 0.133556 +94.065 37.87261 +105.0334 0.224195 +121.0887 0.447581 +136.112 100 +147.0913 0.164693 + +# SampleName = ESTRONE +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +# InChIKey = DNXHEGUUPJUMQT-CBZIJGRNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04405600003565269 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1693 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +93.07 7.496054 +107.0488 10.154857 +131.0496 5.132505 +133.0649 99.565446 +145.0648 14.390243 +157.0649 61.945121 +159.0805 100 +171.0805 8.032811 +183.0803 12.92987 +197.0962 39.226434 +213.1276 16.473679 +215.0702 12.116784 +253.1588 23.940964 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +108.0444 10.205222 +146.0716 7.854022 +147.0791 43.678237 +148.0868 10.598527 +156.0114 100 +160.0867 13.764431 +188.0819 82.820749 +190.0975 24.863928 +194.0383 26.789649 +236.0492 6.4627 + +# SampleName = Ciprofloxacin +# InChI = InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +# InChIKey = MYSWGUAQZAJSOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004343999989941949 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1405 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000100000000000000000001001000010000000000010000000000001100110100111010100000111110011010001100000101111001111010111111100111111101111111111011111000000000000000000000000000 +245.1091 5.175618 +268.1434 3.526763 +288.1507 100 +314.1301 58.969368 +332.1406 8.841309 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) +# InChIKey = WIIZWVCIJKGZOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +82.9448 12.552295 +119.0732 16.442834 +165.0658 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +197.9606 41.492394 +250.0194 100 + +# SampleName = Prochloraz +# InChI = InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +# InChIKey = TVLSRXXIMLFWEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014207999981863395 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.0381 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000010000000001010110010111000000011100100100111111111101101110011111001010011000111001101011111111111111000000000000000000000000000 +180.1133 31.09516 +282.0212 100 +308.0003 96.5349 + +# SampleName = Diethylstilbestrol +# InChI = InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ +# InChIKey = RGLYKWWBQGJZGM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005880000003344321 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1536 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000001000111000000000011101010000000100011100011010010101101111000000000000000000000000000 +79.0542 4.931776 +81.07 1.994989 +91.0543 6.775543 +93.0699 3.967463 +95.0854 1.013951 +105.0699 5.213635 +107.0491 100 +117.0697 2.665918 +119.0492 0.766186 +119.0857 1.039521 +121.0648 9.165606 +123.0441 4.587574 +129.0698 3.349926 +133.0647 2.155431 +135.0803 1.30562 +143.0855 1.624949 +145.065 2.530349 +147.0799 0.866482 +149.0599 1.280854 +153.0698 6.120804 +157.0646 2.845979 +159.0806 1.180772 +161.0595 2.315176 +165.0699 4.972516 +166.0779 2.825287 +167.0854 4.941157 +171.0801 1.249763 +173.0597 6.773292 +175.0748 1.307603 +181.0648 10.782782 +181.1012 1.751887 +194.0726 1.116177 +195.0806 3.338133 +199.0753 6.960644 +207.0804 3.513531 +208.0891 1.687828 +213.0905 1.90922 +214.0988 2.028653 +227.1069 1.673945 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 1.20758 +93.0572 100 +110.9995 3.257544 +127.0183 0.76138 +128.0261 42.001157 +139.0057 26.823263 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +83.0604 15.20308 +108.0557 0.816699 +109.0396 5.655985 +110.0712 31.822845 +111.0553 2.139136 +123.0427 13.272697 +138.0661 100 +195.0876 7.518189 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +70.065 0.729547 +91.0542 2.313048 +96.0444 1.944489 +96.0682 3.894938 +103.0544 1.867357 +104.0494 6.461614 +105.0336 0.847439 +105.0698 2.180625 +106.0652 2.193212 +111.0551 3.471423 +115.0545 0.742356 +117.0573 2.61745 +117.0697 2.853623 +118.0651 22.547496 +120.0807 23.390696 +129.0699 2.380592 +130.0651 34.436628 +131.0728 100 +132.0807 22.655077 +133.0075 22.302271 +133.0521 2.754833 +133.076 11.692164 +134.0966 2.492431 +135.0554 4.858752 +144.0807 78.485694 +145.0646 8.391591 +145.0887 1.840831 +146.0837 56.205635 +146.0963 48.768824 +147.0915 56.273494 +148.0756 12.893057 +149.071 1.920666 +157.0526 0.885792 +158.0599 5.347701 +159.092 1.486007 +160.0997 2.519993 +161.1072 83.047855 +162.0912 3.555422 +171.0916 1.452855 +172.0756 38.954956 +174.0786 34.284621 +189.1022 5.083059 + +# SampleName = BUTYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 +# InChIKey = QFOHBWFCKVYLES-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018308000022670967 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.087 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111110100001001100001000001100011011001011110101101111000000000000000000000000000 +92.0269 10.320501 +93.0346 18.346537 +136.0166 46.242134 +137.0244 100 +149.0036 61.488521 + +# SampleName = O-Dianisidine +# InChI = InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 +# InChIKey = JRBJSXQPQWSCCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046248000018067614 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.1285 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000001010000000000000000110000000010011100010101000000111100111110001111111111000000000000000000000000000 +170.084 4.708102 +181.0756 1.79395 +182.0835 4.565279 +187.0865 27.89346 +198.0786 35.463338 +199.05 2.154749 +201.1022 3.085198 +202.1053 17.541621 +213.1021 45.125413 +214.1098 2.960031 +215.0814 37.81729 +230.1049 100 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +# InChIKey = RJKFOVLPORLFTN-LEKSSAKUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.2319 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +91.0542 0.421866 +93.07 0.289802 +95.0854 0.636989 +97.0648 24.829022 +105.0699 0.704922 +107.0853 0.500646 +109.0648 14.911654 +119.0855 1.281468 +121.1013 1.067038 +123.0805 3.138187 +131.0856 1.509691 +133.1012 1.23394 +135.1168 1.194214 +137.096 0.62418 +143.0853 0.874091 +145.1012 2.883595 +147.1168 1.817073 +149.0963 0.336603 +149.1321 0.612613 +151.1118 0.292238 +155.0855 0.522536 +157.1011 1.819842 +159.1168 3.736117 +161.1326 1.111352 +163.1117 1.491985 +163.1487 0.273567 +165.1271 0.615153 +169.1012 0.863288 +171.1168 2.715121 +173.0955 0.330476 +173.1325 3.314513 +175.1117 0.569469 +175.1483 1.209099 +177.1272 1.944834 +179.1435 0.498023 +183.1167 1.961296 +185.1326 2.302353 +187.1118 1.98637 +187.1482 1.38245 +189.1273 2.795287 +189.1638 1.251788 +191.1431 1.356096 +195.1167 0.915562 +197.1324 3.2741 +199.1482 2.015413 +201.1276 1.368047 +201.1638 5.449606 +203.1431 1.250665 +205.159 0.314563 +209.1324 3.005248 +211.1482 1.858004 +213.1275 0.768546 +213.1637 4.375095 +215.143 6.343793 +215.1793 10.567358 +217.1584 0.82999 +219.1741 2.039229 +223.1481 7.245304 +225.1638 1.349908 +227.1432 1.881521 +227.1794 3.732027 +229.1587 5.400497 +231.1746 0.757846 +233.1899 3.716416 +237.1638 3.227981 +239.1793 11.728339 +241.1587 6.607205 +245.1899 4.467833 +251.1796 1.806575 +253.1951 8.301197 +255.1743 2.556383 +255.2106 13.392234 +257.19 1.746864 +269.1902 2.271465 +269.2261 1.976188 +271.2057 1.78144 +273.2213 8.872753 +279.2106 42.123626 +297.2212 100 +315.2319 6.91397 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +92.0494 80.209303 +93.0447 2.713416 +93.0573 7.013678 +94.0526 6.923601 +95.0603 38.358992 +108.0443 100 +110.0602 2.812287 +156.0112 52.716455 +157.0066 6.765757 +184.0868 43.971667 +250.0644 3.800735 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +72.0447 0.155464 +89.0709 1.000821 +107.0603 0.267219 +137.1326 1.267999 +154.159 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +197.96 100 +250.0196 88.969481 + +# SampleName = 4-Aminoacetanilide +# InChI = InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = CHMBIJAOCISYEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0866 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000010000000000000000010100001010010001000010101000100101000101100001110111111000000000000000000000000000 +92.0493 0.83994 +106.065 1.017633 +108.0682 1.583935 +109.0759 100 +110.0599 10.794942 +123.0808 0.222234 +133.0759 11.352122 +134.06 0.787407 +151.0865 72.470284 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0027199999976801337 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.103 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +196.1132 100 +240.1028 41.986791 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +91.0542 24.630915 +104.0495 4.188499 +105.0335 1.736585 +106.0647 0.378531 +116.0496 7.283603 +117.0573 13.557605 +118.0652 9.247381 +119.073 7.030274 +125.0152 17.237891 +138.0106 3.88237 +138.9945 1.006597 +140.0263 2.758476 +141.034 2.348752 +143.0604 9.737303 +144.0682 5.133003 +146.0604 0.482589 +147.068 3.314739 +150.0106 7.146404 +152.0262 3.516751 +154.0418 65.096798 +165.0215 1.649134 +165.07 6.118062 +167.0133 4.644099 +172.0631 7.386746 +179.0371 9.736163 +180.0211 4.19891 +180.0808 5.237932 +181.0887 1.431444 +182.0372 0.631565 +191.0731 4.10143 +192.0809 6.885313 +193.0886 100 +194.0965 5.694119 +195.1045 0.655708 +204.0808 8.363081 +205.0887 2.047332 +206.0839 13.540935 +207.0917 12.889197 +208.0994 1.093077 +216.0576 3.974518 +220.0998 1.029331 +221.0835 2.693493 +221.1073 10.977316 +222.1151 30.258184 +223.0995 0.420352 +226.0417 1.710467 +227.0496 11.104063 +228.0574 11.733613 +230.073 1.258845 +240.0579 1.574105 +241.0527 37.014889 +242.0608 3.311901 +249.1013 0.48194 +255.0683 7.891098 +257.0841 2.468104 +269.0472 1.875416 +285.0793 1.30473 + +# SampleName = Diethylstilbestrol +# InChI = InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ +# InChIKey = RGLYKWWBQGJZGM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005880000003344321 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1536 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000001000111000000000011101010000000100011100011010010101101111000000000000000000000000000 +79.0543 1.903849 +81.0697 2.242458 +91.0542 1.838138 +93.0699 2.914163 +95.0855 1.135955 +105.0699 2.025167 +107.0491 100 +109.1012 1.05803 +117.07 1.047439 +119.0489 0.879431 +119.0854 0.850466 +121.0648 24.023271 +123.044 6.193739 +129.07 0.874892 +133.0647 6.707272 +133.1009 0.963678 +135.0804 31.871956 +137.0601 1.712227 +143.0854 1.208907 +145.0646 3.346692 +147.0802 1.378158 +147.1169 1.61085 +149.0597 2.69698 +153.0695 1.446247 +157.0648 1.882126 +159.0804 2.972904 +159.1162 1.224038 +161.0596 2.636186 +165.0698 0.776055 +166.0774 0.73866 +167.0853 3.787056 +171.0805 3.015541 +173.0596 11.868486 +175.0753 4.299886 +181.0646 4.132473 +181.1009 1.778101 +185.0959 1.832248 +194.073 0.944819 +195.0804 4.167112 +195.1169 1.361784 +199.0753 35.611025 +207.0805 1.843326 +208.0889 1.545463 +209.0962 1.752 +211.1121 1.089859 +213.0909 6.440373 +213.1267 1.351408 +214.0989 6.067017 +222.1039 4.753706 +223.1113 4.13296 +223.1481 1.835976 +227.1067 4.511773 +241.1588 1.931896 +251.1427 3.795108 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +92.0494 4.817414 +93.0445 0.355376 +95.0603 3.111509 +108.0443 11.640964 +156.0112 100 +157.0065 9.81035 +184.0867 57.985319 +232.0536 5.421479 +250.0647 1.021772 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0571 100 +128.026 50.824966 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +83.0604 1.362274 +108.0557 0.173948 +109.0396 0.511499 +110.0713 7.314838 +111.0556 0.410927 +123.0426 0.496923 +138.0661 100 +151.0981 0.291809 +163.0016 0.13082 +163.0615 0.265581 +180.064 0.330128 +195.0876 61.722751 + +# SampleName = 4-Aminoazobenzene +# InChI = InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 +# InChIKey = QPQKUYVSJWQSDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02664800001639378 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1026 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000001000000000100000000000000000000000010010110000000101000000101100101100001010011101000000000000000000000000000 +77.0385 100 +81.0335 0.285043 +91.0544 0.313027 +92.0495 1.050106 +93.0572 8.801196 +94.0414 0.805559 +95.0491 12.509365 +105.0447 39.888515 +106.0525 3.399006 +128.0622 0.234676 +152.0621 1.445212 +169.0885 0.253803 +181.0756 0.239626 +198.1028 0.394859 + +# SampleName = Atenolol +# InChI = InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) +# InChIKey = METKIMKYRPQLGS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.018563999958587374 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1703 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000001010001000100000001010010100100010000111110011010010001100011000001100111010111111011111111111000000000000000000000000000 +74.0601 4.246389 +98.0965 3.893878 +116.107 18.761378 +145.0649 15.141981 +162.0914 9.715119 +164.0708 1.449931 +173.0598 4.982265 +178.0863 2.820666 +180.102 5.46632 +190.0863 100 +204.1383 3.023057 +207.1129 3.822625 +208.0968 37.404634 +225.1233 94.826534 +232.1331 2.533268 +249.1597 5.595961 +250.1438 9.564138 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +131.0493 0.233963 +133.065 0.92293 +134.0729 0.401181 +135.0442 2.484413 +135.0803 0.413786 +149.06 0.632899 +150.0676 12.405748 +151.0754 0.435295 +165.0911 81.771444 +177.0911 0.533827 +188.0713 0.215163 +218.1173 0.272416 +233.1537 0.598653 +243.1385 1.138426 +260.1646 12.886897 +261.1601 0.822901 +264.1965 0.498181 +291.207 0.724494 +303.2069 100 +386.2333 1.849311 + +# SampleName = O-Dianisidine +# InChI = InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 +# InChIKey = JRBJSXQPQWSCCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046248000018067614 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.1285 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000001010000000000000000110000000010011100010101000000111100111110001111111111000000000000000000000000000 +181.0756 0.482089 +182.0837 0.429644 +201.1021 0.352756 +202.1053 1.794076 +213.102 25.180694 +214.1099 3.751564 +217.0968 0.868197 +228.0656 0.355213 +229.097 1.070571 +230.1049 100 + +# SampleName = 4,4-THIODIANILINE +# InChI = InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +# InChIKey = ICNFHJVPAJKPHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00461600001244733 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0794 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000010000100000000000000001001000100000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +80.0494 0.350562 +93.057 0.157331 +124.0215 66.96709 +167.0729 0.200903 +183.0923 0.180307 +184.0996 1.295481 +199.0459 0.32277 +199.0617 0.165373 +200.0529 15.148588 +216.0726 0.198375 +217.0793 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +70.0653 0.281306 +77.0387 0.554529 +81.0449 0.408808 +91.0544 1.162588 +92.0497 0.11921 +93.0335 0.130079 +95.0605 0.447218 +96.0446 0.325536 +96.0684 1.97548 +98.0602 0.788412 +103.0545 0.355257 +104.0496 4.856434 +105.0336 0.276549 +105.0451 0.140491 +105.0702 0.286179 +106.0652 2.56555 +111.0555 0.212779 +115.0544 0.193436 +117.0574 0.47026 +117.0701 1.081782 +118.0653 2.732508 +120.0809 2.795414 +130.0652 3.164094 +131.073 4.58102 +132.0809 2.368249 +133.0523 0.479075 +133.0762 0.644552 +134.0966 0.511522 +135.0556 0.217756 +144.081 4.536636 +145.065 1.885727 +145.0762 0.362954 +145.0884 0.154999 +146.0839 5.033898 +146.0966 1.468258 +147.0918 8.350265 +148.0759 0.725991 +149.0711 0.585407 +157.0523 0.458004 +158.0601 0.385584 +159.0914 0.160637 +160.0995 0.268092 +161.1074 7.584389 +162.092 0.10523 +171.0919 0.136256 +172.076 1.166514 +174.079 4.90612 +189.1023 100 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) +# InChIKey = WIIZWVCIJKGZOK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +82.9451 48.615066 +119.0729 100 +165.066 27.09464 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +188.1076 0.141776 +194.0561 0.3166 +212.0666 100 +266.0199 0.236059 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +72.0807 35.189696 +74.06 64.091542 +77.0383 0.64094 +79.0542 1.374091 +84.0808 2.469482 +86.0964 0.899283 +91.0542 6.263786 +93.0699 1.730375 +98.0964 49.653324 +100.1121 3.294843 +103.0543 5.484258 +105.0699 16.413836 +107.0491 0.40422 +107.0856 1.121897 +115.0542 1.00239 +116.107 72.451865 +117.0698 2.201645 +119.049 0.412042 +119.0854 3.276465 +120.0569 0.57293 +121.0648 70.556138 +129.0699 3.118606 +131.0493 1.360799 +131.0855 15.33801 +133.0648 100 +135.0805 5.946079 +141.07 3.962787 +144.0569 4.665035 +147.0804 9.340095 +148.0756 18.583663 +149.0956 0.456655 +151.0755 1.885295 +159.0804 63.448093 +161.0963 2.107909 +163.0866 14.479723 +163.1116 2.74279 +165.091 15.483435 +169.0759 2.053835 +176.1069 13.094838 +177.091 10.710988 +179.1067 3.598195 +188.1283 0.362941 +191.1066 28.147694 +194.1177 1.723333 +218.1539 1.89809 +226.1437 4.00575 +268.1907 18.841293 + +# SampleName = ESTRONE +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +# InChIKey = DNXHEGUUPJUMQT-CBZIJGRNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04405600003565269 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1693 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +93.07 6.853016 +107.0491 13.926554 +131.0493 11.744578 +133.0648 100 +145.0651 18.47731 +157.0649 78.111901 +159.0805 63.219883 +171.0803 9.303353 +183.0809 8.087753 +197.0962 14.881083 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +87.0441 2.863622 +91.0544 0.528287 +93.0699 2.67212 +103.0543 1.003957 +120.057 1.370265 +121.0649 75.194337 +138.9946 100 +161.0962 7.35009 +189.0913 0.675374 + +# SampleName = Pendimethalin +# InChI = InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +# InChIKey = CHIFOSRWCNZCFN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03208800001175405 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1448 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000010000001000000110000000110000000000000100100001010000001101010010010100000100101100011101010111100011011111111000000000000000000000000000 +77.0386 15.438355 +78.0339 27.357449 +79.0418 3.390086 +80.0495 20.408928 +81.0572 2.504777 +90.034 8.173775 +91.0417 50.504854 +92.0495 65.477719 +93.0447 7.613506 +93.0574 12.038141 +96.0445 4.781969 +103.0417 35.690018 +104.0366 6.760873 +104.0495 26.30532 +105.0447 45.821677 +106.0286 3.539135 +106.065 6.094932 +107.0602 5.412367 +110.0601 10.227968 +117.0447 16.237675 +117.0573 10.642246 +118.0527 19.821142 +118.0652 12.719942 +119.0604 100 +120.0193 10.648743 +120.0443 15.898876 +120.0682 22.630704 +121.0398 6.998777 +122.0475 5.41982 +126.0545 3.584996 +129.0448 17.429489 +130.04 11.812658 +130.0526 7.770198 +131.0476 4.782542 +131.0604 30.876328 +132.0557 13.999465 +133.0398 8.209509 +134.0602 4.023542 +135.0553 8.54525 +136.063 4.959298 +147.0553 29.945922 +148.0631 82.666437 +149.0586 5.719445 +160.0508 10.366888 +163.0501 4.720057 +164.0585 3.749331 +176.046 4.905221 +177.0533 7.051708 +178.0611 17.15222 +194.0558 5.240197 + +# SampleName = BUTYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 +# InChIKey = QFOHBWFCKVYLES-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969199999824923 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.1016 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111110100001001100001000001100011011001011110101101111000000000000000000000000000 +77.0386 9.724112 +83.0605 39.635087 +95.0492 100 +109.0396 17.959932 +111.0553 11.548031 +121.0284 59.067112 +139.039 60.035766 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +83.0603 4.501171 +85.076 3.430339 +94.0651 4.953314 +111.0552 6.757576 +118.065 1.108334 +145.0759 3.214691 +146.06 4.746327 +158.0602 2.30821 +159.0915 76.978479 +173.0708 32.925603 +176.1179 2.85311 +187.0863 100 +189.0896 9.968544 + +# SampleName = Boscalid +# InChI = InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +# InChIKey = WYEMLYFITZORAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04436399996166074 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0399 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000000001010000001000010000110000100010010000001010100011000000111010100101100001000001110011111000000000000000000000000000 +78.0339 19.8992 +94.0289 3.922566 +96.0444 20.180135 +111.9949 20.396531 +112.0393 3.541623 +114.0106 5.478447 +130.0054 8.098787 +139.9899 12.557554 +152.0622 6.454915 +177.0574 4.681675 +195.0549 0.929205 +196.0632 1.55483 +202.0781 2.375814 +229.0887 3.469544 +230.0368 1.031361 +242.084 16.173181 +243.0918 36.554719 +244.0997 13.608563 +253.0761 20.002408 +254.0839 14.575229 +264.0582 1.189642 +270.0787 7.189296 +271.0866 100 +272.0944 43.36907 +289.0528 8.809224 +305.048 2.143977 +306.0565 1.127005 +307.0635 3.75887 + +# SampleName = ETHYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 +# InChIKey = NUVBSKCKDOMJSU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +92.0267 0.996893 +93.0345 0.81275 +136.0165 0.752349 +137.0244 4.765609 +165.0557 100 + +# SampleName = Carbendazim +# InChI = InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +# InChIKey = TWFZGCMQGLPBSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0768 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000000000010000000001011100010000000001001100010001100010100001011111011000010101010100101000101100001111111111000000000000000000000000000 +132.0555 0.366573 +133.0634 0.45843 +160.0504 100 +192.0767 5.115552 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +72.9839 0.158229 +90.0339 2.073799 +91.0416 0.196519 +98.9996 0.725125 +126.0104 100 +144.021 0.69939 +151.0059 0.54336 +157.0506 0.144735 +186.0136 0.239218 +190.0432 0.106711 +211.0094 0.278534 +217.0546 0.162174 +226.0201 0.239728 +236.0048 0.15747 +253.0307 1.068164 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0443 100 +83.024 1.368653 +85.076 10.074601 +109.076 4.576427 +124.0627 0.131337 +137.0709 9.258681 +138.0787 2.332329 +150.1025 6.322351 +152.0818 0.784094 +166.0975 0.382746 +167.1053 3.493603 +168.1125 0.288245 +180.1135 0.467759 +182.1287 78.066712 +195.1604 2.921389 +239.1501 0.992606 + +# SampleName = Norethisterone +# InChI = InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 +# InChIKey = VIKNJXKGJWUCNN-XGXHKTLJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04392800002506192 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.2006 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000010000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101001010110101100111000000000000000000000000000 +79.0539 0.727675 +91.0543 4.365798 +93.07 1.302386 +95.0856 2.049478 +105.0699 7.457586 +107.0493 5.252951 +107.0855 4.303911 +109.0648 10.976445 +109.1009 1.604179 +111.0803 3.410682 +115.0545 1.350116 +117.0699 4.628693 +119.0856 14.974616 +121.0651 2.850942 +121.1012 3.629416 +123.0804 3.311775 +128.0626 1.236239 +129.0699 6.336351 +131.0856 14.811316 +133.0646 3.037229 +133.1012 9.126032 +135.0805 8.639204 +135.1169 4.325083 +137.0961 2.000182 +141.07 4.470342 +143.0856 14.111015 +145.1012 28.936863 +147.0805 4.989743 +147.1169 7.007965 +149.0961 9.497668 +149.1329 2.289009 +155.0856 8.540234 +157.0647 2.86823 +157.1012 17.159582 +159.0805 7.540707 +159.117 11.506306 +161.0962 7.7347 +161.1327 2.009202 +163.1118 9.872687 +167.0855 6.264943 +169.1013 25.551174 +171.1169 39.502523 +173.0963 5.01887 +173.1326 19.633062 +175.112 7.825275 +177.1276 1.753823 +179.0856 2.876561 +181.1012 16.668306 +183.117 22.387916 +185.0962 15.43357 +185.1325 17.023781 +187.1117 11.163923 +187.1484 2.071214 +189.1275 7.549665 +191.1432 2.025362 +193.1012 6.287431 +195.1168 17.437635 +197.0962 2.522213 +197.1325 21.285473 +199.1118 9.737262 +199.1482 12.772549 +201.1275 10.136584 +203.1425 2.560548 +207.1169 20.942902 +208.1245 1.477524 +209.1327 7.891171 +211.112 7.62314 +211.1483 19.129509 +213.1275 6.581958 +213.1639 13.838348 +215.1431 5.018807 +219.1172 1.46675 +221.1325 39.464814 +223.1482 55.064815 +225.1276 12.878221 +225.1636 5.168263 +227.1428 5.412054 +229.1586 4.861897 +231.1744 35.438393 +233.1315 1.068179 +234.1407 2.942144 +235.1483 26.407885 +237.1638 13.564115 +239.1431 10.846532 +239.1795 34.520046 +241.1588 15.065755 +248.1565 4.94195 +253.1588 19.005735 +253.1952 9.667983 +255.1744 4.264448 +257.1902 11.505241 +261.1639 1.610443 +263.1794 56.493731 +266.1662 1.947565 +271.1679 1.579186 +281.19 100 + +# SampleName = Dexamethasone +# InChI = InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 +# InChIKey = UREBDLICKHMUKA-CXSFZGCWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026247999983297632 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.1926 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000000001000000010010000000000001000001000100000100001011100001001010011011100100110100000001111011010101111010111011011110101100111000000000000000000000000000 +188.0733 28.375623 +199.1227 100 +363.1966 34.113851 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0648 7.788501 +76.9789 4.815987 +91.0542 34.676099 +105.07 5.413837 +108.0808 22.936499 +109.0649 6.987275 +117.0699 22.815779 +119.073 20.49234 +119.0855 22.526576 +120.0808 23.556848 +131.073 14.858388 +132.0808 24.395168 +133.0886 66.336582 +134.0964 100 +135.0805 2.989208 +143.073 10.803553 +144.0808 20.58332 +145.0887 16.272146 +146.0964 49.363833 +147.1044 6.418642 +148.0756 2.602552 +148.1121 11.188558 +158.0964 21.210011 +159.1044 14.80411 +160.1121 44.896439 +162.0914 8.540675 +174.128 2.639819 +176.1433 93.963729 +184.0524 23.428484 +188.1072 2.523428 +194.0731 3.929397 +212.0837 3.290269 +252.115 7.380258 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +90.0339 0.742063 +103.0326 0.144945 +126.0105 100 +128.026 0.45749 +141.0215 0.233279 +151.0058 3.474347 +157.0509 1.479432 +158.0714 0.25385 +166.017 0.433938 +186.0139 56.249796 +190.0434 2.843482 +193.0276 5.288589 +194.048 3.808074 +205.0277 1.781742 +209.9886 0.108727 +211.0091 17.756018 +217.0541 23.805108 +218.0623 0.544633 +220.051 0.217294 +224.9991 0.348387 +226.02 39.834779 +236.0043 10.406827 + +# SampleName = Ethion +# InChI = InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 +# InChIKey = RIZMRRKBZQXFOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007555999957276072 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9949 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000000000000000000000000100000100000001000000100000000000001000100100101000000000101010100000001011000010110001010101100010000000000000000000000000000 +96.9509 2.423024 +124.982 3.140861 +142.9385 9.318744 +153.0134 5.02669 +170.9699 10.412969 +188.0912 1.280797 +199.0012 65.218782 +215.0325 100 +230.9736 1.566901 +261.0202 15.961113 +294.945 7.38943 +322.976 17.001125 +339.0076 4.423634 + +# SampleName = ETHYL PARA HYDROXY BENZOATE +# InChI = InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 +# InChIKey = NUVBSKCKDOMJSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.0703 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100111000000001001100000000001100011010001011110101101111000000000000000000000000000 +77.0385 36.932351 +95.0491 92.32701 +105.0447 16.203504 +121.0283 100 +121.0396 19.008691 +139.0385 3.41179 + +# SampleName = Pirimiphos-methyl +# InChI = InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 +# InChIKey = QHOQHJPRIBSPCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02487000000428452 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1036 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100010000000000000000001000000000000000010100000100010011000110100011000110101000100010111011001110101100100101011001111010111001011111111111000000000000000000000000000 +78.9943 8.116702 +84.0444 5.261338 +95.0603 12.875113 +96.9507 7.643367 +100.0215 11.51326 +108.0555 100 +109.0049 3.037532 +109.0759 5.603634 +114.9614 5.937488 +123.0918 1.898957 +124.982 16.999985 +127.0154 9.895839 +136.0866 3.598796 +142.9925 8.862113 +151.0267 4.21533 +153.1019 1.559795 +154.1057 2.852565 +164.118 2.108309 +168.1131 1.481233 +169.0792 3.373385 +170.0826 5.4521 +220.0271 2.010597 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0444 6.508573 +137.071 0.240616 +150.1027 0.193839 +166.0976 2.873708 +167.1058 0.111499 +182.1287 100 +194.0925 0.584589 +195.1604 37.45395 +239.1502 24.579427 + +# SampleName = Pirimiphos-methyl +# InChI = InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 +# InChIKey = QHOQHJPRIBSPCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02487000000428452 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1036 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100010000000000000000001000000000000000010100000100010011000110100011000110101000100010111011001110101100100101011001111010111001011111111111000000000000000000000000000 +95.0604 5.431252 +108.0556 5.851467 +109.0048 0.393487 +109.0759 2.490624 +123.0917 1.306214 +124.9821 1.388432 +136.087 4.166002 +151.0267 1.545544 +153.1022 7.728624 +154.0996 1.019742 +154.1056 12.138538 +164.1182 89.92361 +168.1132 1.649489 +169.0794 12.779104 +170.0827 21.621493 +171.0244 0.607405 +179.0581 2.481368 +196.1445 10.056556 +207.0893 14.026917 +208.0191 1.004643 +214.111 0.518835 +220.0272 1.946809 +233.0144 8.429044 +246.0461 13.846533 +247.1204 1.850842 +250.0411 6.04482 +258.1002 1.375776 +264.0574 0.314605 +274.0773 61.43409 +276.0569 0.687713 +278.0721 100 +306.1034 1.083518 + +# SampleName = Pirimiphos-methyl +# InChI = InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 +# InChIKey = QHOQHJPRIBSPCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0958 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100010000000000000000001000000000000000010100000100010011000110100011000110101000100010111011001110101100100101011001111010111001011111111111000000000000000000000000000 +84.0444 4.450723 +96.9508 21.940349 +98.9841 1.04247 +100.0215 6.810203 +109.0049 2.855463 +114.9613 16.320484 +153.1022 52.509238 +169.0794 100 +188.0782 0.779622 +188.1155 0.573369 + +# SampleName = Pirimiphos-methyl +# InChI = InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 +# InChIKey = QHOQHJPRIBSPCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02487000000428452 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1036 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000100010000000000000000001000000000000000010100000100010011000110100011000110101000100010111011001110101100100101011001111010111001011111111111000000000000000000000000000 +95.0604 5.565007 +108.0557 5.840931 +109.076 2.218236 +123.0918 1.283433 +124.9822 1.334057 +136.0869 4.146581 +142.9926 0.550352 +151.027 1.137317 +153.1023 7.333393 +154.1056 10.2925 +164.1183 83.775487 +168.1133 1.613747 +169.0795 13.368698 +170.0827 21.847625 +171.0243 0.413399 +179.058 2.568599 +196.1445 10.08339 +207.0894 13.327816 +208.0196 0.773605 +214.1104 0.616176 +220.0275 1.801272 +233.0144 8.352492 +246.0462 13.376337 +247.1204 2.115018 +250.0414 5.35193 +258.0997 1.087213 +264.0555 0.425848 +274.0773 60.889159 +276.0566 0.954135 +278.0721 100 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +72.0808 4.495138 +84.0808 0.531763 +86.0965 0.457565 +98.0965 0.105261 +100.112 49.312466 +102.0913 1.679772 +116.1072 0.267338 +126.1277 1.179429 +144.1382 100 +146.0965 0.16642 +160.1121 1.28128 +160.1331 0.519289 +174.1277 0.551199 +176.1434 0.279728 +202.1227 1.985012 +298.2744 0.960335 + +# SampleName = Spiroxamine +# InChI = InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +# InChIKey = PUYXTUJWRLOUCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.2741 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010110000000011100100001001101101110101011000011001000011001000001111011011111110111000000000000000000000000000 +72.0808 0.132873 +100.1121 10.149824 +102.0914 0.213824 +126.1278 0.596216 +144.1382 100 +160.1121 0.768716 +160.1332 0.937981 +174.1281 0.150076 +175.1354 0.416774 +176.1436 0.68522 +202.1226 1.889095 +234.1492 0.243014 +240.2325 0.720511 +254.2476 0.557127 +298.2741 6.928016 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04528000002324006 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.1176 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +180.0807 25.03018 +181.0886 9.616682 +194.0964 1.647536 +196.0758 0.745847 +196.1124 0.227243 +208.0756 23.11766 +209.0834 100 +222.0913 4.046227 +223.0992 3.350122 +224.1068 35.792591 + +# SampleName = 4-Aminobenzamide +# InChI = InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10) +# InChIKey = QIKYZXDTTPVVAC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000010000001000010000000010101000000101000101100101010011111000000000000000000000000000 +81.07 0.445296 +93.0698 0.237681 +94.0651 6.762857 +109.065 0.438857 +120.0443 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 46.570615 +81.0335 0.761574 +94.0414 0.380809 +95.0491 25.647356 +105.0447 20.50435 +153.0699 0.274186 +154.0776 0.484868 +155.0855 0.5925 +156.0807 0.159006 +166.0651 2.301655 +181.076 0.177667 +182.0839 0.257925 +183.0915 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +65.0385 0.603778 +74.0151 0.415428 +75.0229 1.377286 +77.0385 100 +78.0464 0.500448 +81.0334 0.67491 +89.0385 1.490491 +94.0413 0.707056 +95.0491 40.315771 +102.0464 0.726704 +105.0446 38.519765 +113.0385 0.920505 +115.0541 0.939432 +117.0572 0.309424 +119.0118 0.418514 +126.0463 0.401644 +127.0542 0.686637 +128.0619 0.935061 +139.0541 1.070279 +140.0494 1.27123 +145.0647 0.556973 +152.0619 4.058924 +154.0649 0.7445 +155.0603 1.162551 +165.0778 0.310915 +179.0602 0.403804 + +# SampleName = 2-Hydroxycarbamazepine +# InChI = InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) +# InChIKey = VPZIYMMSJFWLSP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010010001010110011100010001010100111100101110001111011111000000000000000000000000000 +165.07 1.720419 +167.0729 10.941579 +179.0731 1.273311 +180.0807 100 +181.0886 1.24967 +182.0963 13.326958 +192.0808 0.333059 +193.0886 1.487635 +208.0762 0.304247 +210.0914 1.348115 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +111.044 11.991144 +139.039 100 +157.0496 2.738822 +190.9926 3.042812 +249.0318 2.135035 +293.0479 27.941416 + +# SampleName = Trimethoprim +# InChI = InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) +# InChIKey = IEDVJHCEMCRBQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03356400003440285 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.1452 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000011001000011000000100000110000011110001100010100010001111110111110011111111111000000000000000000000000000 +110.0585 0.172762 +123.0666 51.108168 +181.0859 8.910124 +201.0785 0.416436 +201.1138 0.167378 +202.1213 0.388593 +229.1085 1.115504 +230.1162 100 +232.0968 0.901674 +244.0719 0.200271 +244.0959 0.587296 +245.1036 1.275635 +246.1113 1.132851 +247.1191 3.844513 +257.1034 0.384916 +258.1112 34.878488 +259.1191 1.183039 +260.1269 2.587513 +261.0983 40.225609 +275.1138 20.669956 +276.1216 17.876934 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +165.0702 100 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03964399996903012 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1565 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +244.1091 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +167.0852 0.183869 +179.0732 0.387495 +193.0886 0.14079 +194.0964 100 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007308000022021588 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.0668 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +252.044 21.899085 +309.0646 29.648448 +329.0708 100 +353.0547 49.212641 +373.0604 70.280378 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +77.0386 0.882506 +92.0495 0.697616 +94.0651 1.228835 +104.0494 9.832972 +105.0445 0.103946 +119.0605 0.158739 +128.985 1.026538 +130.0649 0.127098 +146.0115 0.560364 +149.0151 0.29449 +159.0552 0.398701 +159.0683 0.113841 +177.0208 0.103291 +186.0662 1.714636 +193.0289 1.360463 +195.0319 0.190944 +205.0165 1.4124 +222.0426 100 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0443 100 +107.0855 3.417033 +117.0699 1.380384 +119.0729 2.451426 +120.0443 1.544289 +134.0964 11.18706 +147.0917 1.702531 +162.0915 0.614477 +165.102 0.731752 + +# SampleName = 4-Formyl-antipyrine +# InChI = InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = QFYZFYDOEJZMDX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0972 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010100000000010000000000001100010010000010011111101000000000010100001001110100100000101110000111000111000101011111111000000000000000000000000000 +77.0383 0.114957 +83.0492 0.372606 +106.0651 11.502316 +107.0604 0.70925 +111.0441 4.282391 +118.065 0.334596 +119.0857 0.377611 +120.0811 0.122357 +130.0651 1.537498 +131.073 0.477878 +132.0682 1.265544 +132.0802 0.105641 +135.0554 0.342965 +142.0649 0.153469 +144.0808 0.969584 +145.0759 0.232629 +145.0887 0.263151 +146.0839 0.306989 +146.0966 0.364225 +147.0916 10.338761 +149.0708 0.336847 +155.0702 0.108505 +158.0605 0.327576 +159.0554 0.274476 +159.0917 1.065441 +160.0757 0.128375 +161.1074 0.212054 +169.0761 0.184782 +171.0917 0.107839 +172.0633 0.845362 +172.0754 0.270729 +173.0709 0.26051 +174.0788 0.334423 +185.0707 0.152681 +186.0551 0.337201 +187.0866 2.311501 +189.1022 4.847077 +197.0712 0.160753 +199.0869 0.479402 +200.0581 2.190155 +202.0737 0.158119 +213.0658 0.186887 +215.0817 1.056211 +217.0969 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +319.1191 100 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +84.0444 34.464692 +96.9508 68.212572 +98.984 12.570452 +100.0215 100 +114.9614 52.945569 +153.1019 24.557038 +169.0794 77.123467 +188.0982 14.894614 +188.1164 15.028112 + +# SampleName = Carbamazepine +# InChI = InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +# InChIKey = FFGPTBGBLSHEPO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.1022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010000001010110011000010001010100101100101100001110011111000000000000000000000000000 +192.081 6.497784 +193.0886 0.284406 +194.0963 100 +220.0757 7.705253 + +# SampleName = Sulfadimidine +# InChI = InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ASWVTGNCAZCNNR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022687999944537296 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.091 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000100000011000000000000000001000100111100110101000100010011001000100000100110001000100000100001001110110000110101110000101100111100001011111111000000000000000000000000000 +80.0495 0.810382 +81.0448 1.868671 +92.0495 61.875297 +93.0573 2.187466 +94.0653 0.56695 +95.0604 6.610789 +105.0448 0.322032 +107.0603 0.297852 +108.0444 79.221901 +110.0601 2.416214 +120.0556 1.419795 +122.0713 7.206956 +123.0792 3.395028 +124.0868 100 +125.0709 0.771569 +149.0233 6.8327 +156.0113 36.238674 +186.0331 34.834041 +196.0864 0.277967 +204.0437 19.593395 +213.1134 15.154662 +279.091 1.29234 + +# SampleName = Propoxycarbazone +# InChI = InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +# InChIKey = JTHMVYBOQLDDIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04391599998143647 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.0823 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000100000000000001100100111100100100000101011111010100110001111100001000101110101101111111101100101000111111111011111001111111111111000000000000000000000000000 +113.023 30.149675 +156.0779 100 +199.1372 32.040992 + +# SampleName = Propoxycarbazone +# InChI = InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +# InChIKey = JTHMVYBOQLDDIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04391599998143647 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.0823 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000100000000000001100100111100100100000101011111010100110001111100001000101110101101111111101100101000111111111011111001111111111111000000000000000000000000000 +113.023 37.688107 +156.0779 100 +199.1372 39.560649 + +# SampleName = Diphenhydramine +# InChI = InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +# InChIKey = ZZVUWRFHKOJYTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009707999993224803 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1696 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001010000100000000101100110100010011000001000001000001101111011011110111111000000000000000000000000000 +167.0853 100 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +78.0339 12.916659 +95.0127 1.080111 +96.0445 10.814866 +122.0237 3.047463 +140.0312 2.160003 +141.0574 22.620683 +145.026 24.978349 +158.0403 15.58794 +169.0524 56.274634 +172.0368 3.357353 +183.0417 72.87115 +185.051 11.786638 +190.0464 67.359201 +191.0546 3.088581 +196.0368 3.986525 +197.0479 1.349974 +205.0576 3.467057 +210.0526 23.422236 +213.0465 2.225803 +216.0452 2.331903 +218.0412 100 +219.0492 2.676687 +233.0525 7.550453 +238.0475 75.661964 +246.0362 55.808024 +266.0425 37.81632 +284.0531 1.956376 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007308000022021588 +# MSLevel = MS2 +# IonizedPrecursorMass = 393.0668 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +252.0437 19.22837 +309.0649 38.573256 +329.0707 100 +353.0545 59.144842 +373.0603 73.976064 + +# SampleName = Fluoxetine +# InChI = InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 +# InChIKey = RTHCYVBBDHJXIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024855999981809873 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.1413 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100010000001000100100010110001110110100010011100001010001000011101101111011110111111000000000000000000000000000 +148.112 52.42953 +201.0528 1.879866 +251.0675 4.01895 +259.0928 100 +260.0961 2.378194 +290.135 69.103517 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +176.1297 0.320294 +198.0541 0.196648 +213.0691 0.563278 +255.1164 100 + +# SampleName = Propoxycarbazone +# InChI = InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +# InChIKey = JTHMVYBOQLDDIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004084000067905436 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.0969 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000011000100000000000001100100111100100100000101011111010100110001111100001000101110101101111111101100101000111111111011111001111111111111000000000000000000000000000 +77.0387 7.688128 +79.0544 3.066126 +90.0339 7.095427 +105.0451 3.082516 +116.0455 100 +120.0208 4.183604 +135.0441 69.52612 +199.0062 17.896046 +209.9857 14.764359 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0443 100 +120.0443 1.034988 +134.0965 1.257051 +162.0913 7.03449 +165.1021 89.576296 + +# SampleName = N-Isopropyl-N-phenyl-p-phenylenediamine +# InChI = InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 +# InChIKey = OUBMGJOQLXMSNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000100000000010010000010101000000101100111100001010111101000000000000000000000000000 +103.0542 0.173988 +118.065 0.140439 +120.0807 100 +129.0698 0.862439 +143.0852 0.243795 +157.1012 0.22435 +165.0699 0.163525 +167.0852 0.171226 +168.0805 0.149675 +168.0939 0.122288 +169.1013 0.351264 +178.0777 5.838035 +180.0809 0.32242 +181.0885 0.211033 +181.1012 0.236304 +182.0962 0.900555 +183.1168 0.319009 +193.1011 12.923038 +194.0966 0.209752 +195.1042 4.800547 +208.1122 0.900429 +210.1277 5.724746 +211.1233 0.324224 +227.1541 0.124588 + +# SampleName = Sotalol +# InChI = InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 +# InChIKey = ZBMZVLHSJCTVON-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.039499999957115506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1267 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001001100101100000101000110000001100000100001110000101010100000100011000010101000111101101101101010111111011111111111000000000000000000000000000 +176.1299 0.367187 +213.0696 0.397535 +255.1164 100 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +75.9949 0.222117 +77.0386 4.298237 +83.024 0.379619 +87.9949 0.571052 +92.0495 12.260513 +93.0573 0.475078 +94.0651 4.838827 +95.0492 0.312878 +100.9902 0.512672 +101.9742 0.239014 +104.0495 21.90875 +105.0447 1.130274 +116.0495 0.1212 +116.9975 0.103305 +119.0007 0.324773 +119.0606 0.521604 +120.0444 0.160488 +128.985 5.286457 +130.0653 0.462695 +131.0605 0.37816 +132.0445 0.34299 +142.053 0.148174 +146.0116 3.608507 +149.0153 0.399506 +150.0107 0.376098 +158.0715 0.177505 +159.0554 0.859339 +159.068 0.139482 +160.0632 0.181586 +177.0216 0.403188 +178.0054 0.236359 +186.0663 2.104201 +187.0742 0.13085 +193.029 2.772773 +195.0322 0.479035 +205.0164 1.197663 +222.0427 100 + +# SampleName = Finasteride +# InChI = InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +# InChIKey = DBEPLOCGEIEOCV-WSBQPABSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045608000050378905 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.285 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010101000000000001110001011010001001011100111110100001111010000010101110101011000011111110111000000000000000000000000000 +119.0855 0.398303 +120.0811 0.119173 +121.1012 0.661547 +128.0623 0.177706 +129.0699 0.144449 +131.0857 0.430661 +133.1011 0.695693 +135.117 0.413059 +141.0695 0.112187 +143.0857 0.238269 +145.1011 0.583151 +147.0804 0.120528 +147.1169 0.768648 +149.0954 0.129544 +149.1324 0.187752 +155.0856 0.308291 +157.1011 0.418563 +159.0804 0.122348 +159.1169 0.469907 +161.0963 0.407435 +161.1323 0.300433 +163.1123 0.233957 +164.1068 0.128521 +169.1011 0.251793 +171.1169 0.431878 +173.1326 0.706263 +175.1117 0.199754 +175.1481 1.155356 +177.164 0.495473 +180.138 0.118675 +181.1014 0.325674 +183.117 0.646691 +185.1324 0.726114 +187.1483 0.932494 +189.1639 2.784698 +195.1169 0.779325 +197.1325 0.678602 +199.1122 0.231075 +199.1481 0.31328 +201.1282 0.180768 +201.1646 0.442755 +203.1434 0.206021 +203.1794 0.366801 +209.1326 0.164809 +211.1483 0.530245 +213.1273 0.126431 +213.1639 1.013386 +215.1434 0.614414 +215.1796 0.819446 +220.1697 1.573855 +222.1856 0.133632 +223.1483 0.230542 +227.1795 1.365433 +229.1952 0.946852 +232.1697 1.462167 +237.1638 2.486255 +239.1795 1.73536 +246.1865 0.161998 +247.1487 0.364609 +249.1964 1.308871 +254.1904 1.675926 +255.1745 3.583666 +256.2062 1.196739 +257.19 0.863866 +265.1587 0.625406 +272.201 1.746842 +274.2167 2.428752 +276.2334 0.164109 +281.201 0.188375 +282.1854 1.179472 +283.1693 1.032596 +288.2329 0.375202 +299.2122 0.651269 +300.1963 0.768882 +305.2588 100 +317.2226 2.855667 +331.2745 0.648399 +345.2912 0.293408 +355.2747 6.77491 +358.2606 0.160504 +373.285 46.416512 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +70.0651 3.005581 +71.0604 6.012337 +81.0448 16.872692 +82.0525 100 +83.0604 2.040889 +86.0601 6.63363 +109.0396 0.888875 +112.0757 41.10053 +118.0647 1.861378 +120.0444 4.151878 +120.0809 2.478894 +122.0601 9.362389 +130.0653 1.661496 +132.0808 2.487114 +134.0601 6.298145 +135.0678 25.415285 +136.0757 13.002028 +144.0808 7.027319 +145.0885 3.489842 +146.0597 2.872633 +146.0965 9.041506 +148.0757 36.810548 +150.0234 1.280725 +158.0964 4.708586 +158.9763 16.121922 +160.0756 3.656027 +162.0913 3.174983 +163.0309 2.314138 +167.026 5.285921 +167.0815 28.697791 +169.9684 10.598696 +170.9759 1.123832 +172.0757 4.424105 +172.9555 13.237342 +174.0913 28.572756 +177.1022 53.594455 +178.11 6.541629 +184.9918 10.923 +185.9633 23.513368 +186.9712 1.591806 +203.037 7.360813 +209.0364 1.956954 +216.1017 4.718746 +216.1252 0.917313 +217.1336 13.619952 +219.1127 24.421185 +220.1206 7.449598 +234.1124 1.841926 +235.1442 4.112463 +238.0058 9.956674 +244.0053 16.756286 +247.0634 4.325823 +255.0086 37.47825 +267.0084 17.624024 +281.0242 3.130616 +378.0664 5.928045 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +97.0284 1.545267 +111.044 100 +139.0389 76.972257 +157.0496 14.929739 +190.9927 1.503708 +214.0624 8.360457 +240.9724 4.97182 +293.0481 6.26793 + +# SampleName = Imazalil +# InChI = InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +# InChIKey = PZBPKYOVPCNPJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00557200007733627 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0556 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000010000000001110100010101000000011001100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +109.0761 3.843525 +141.0698 0.364483 +149.0153 0.278856 +158.9763 33.999395 +164.0382 0.266988 +172.992 8.289488 +175.0311 0.897024 +176.0387 22.1219 +184.992 6.997013 +186.9699 0.321643 +199.0076 4.1469 +200.9869 73.235846 +203.037 0.952367 +211.0076 6.259705 +229.0182 3.904999 +255.0087 100 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +79.0542 8.863729 +80.0495 8.104109 +92.0494 64.606959 +93.0335 12.751625 +93.0572 31.537281 +94.0651 13.091042 +97.0395 0.499618 +98.0477 1.022157 +99.0553 10.734274 +106.0651 19.366472 +107.0604 8.615479 +108.0443 100 +110.06 6.104916 +118.0525 0.581535 +121.0397 0.581501 +131.0603 4.448566 +132.0682 2.867589 +134.06 77.889653 +135.0675 0.480775 +136.0755 1.489399 +140.0165 1.943006 +146.0712 17.473212 +147.079 11.984057 +148.0869 1.50509 +151.0323 0.450558 +156.0109 2.076655 +160.0869 15.216792 +161.0013 0.916841 +162.0662 0.612849 +176.0274 1.417864 +201.066 1.456715 + +# SampleName = N4-Acetylsulfamethoxazole +# InChI = InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +# InChIKey = GXPIUNZCALHVBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047103999975206534 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.07 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100011001010000100010111100001000100010100001011110111000110101110110101010111110001111111111000000000000000000000000000 +79.0543 0.214608 +80.0496 0.521548 +92.0495 6.9789 +93.0336 5.916929 +93.0573 9.960912 +94.0652 3.233656 +97.0394 0.149166 +98.0476 0.543399 +99.0553 6.626886 +106.0652 1.325551 +107.0604 1.282684 +108.0444 36.730707 +110.0601 0.54969 +118.0529 0.186224 +118.0654 0.186817 +121.0398 0.264842 +131.0607 0.421299 +132.0682 0.68288 +134.06 100 +135.068 0.398164 +136.0756 5.886931 +140.0165 0.795515 +146.0713 6.942303 +147.0791 5.398214 +148.0627 0.253445 +148.087 1.494942 +150.0551 1.225181 +151.0322 0.295576 +152.0705 0.267521 +156.0114 5.561445 +160.0869 13.768019 +161.0016 1.36206 +161.0706 0.331668 +162.0662 6.294241 +176.0278 2.230198 +188.0819 2.909334 +189.0898 0.988393 +190.0974 0.906129 +194.0384 2.12134 +198.022 6.919047 +201.0659 1.593456 +202.0972 0.206922 +218.038 0.164253 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0443 100 +107.0853 0.672602 +117.0695 0.340762 +120.0443 1.666134 +134.0964 11.332928 +147.0917 0.745496 +162.0915 3.752256 +165.1022 19.826862 +188.0948 0.635557 +207.1491 8.224505 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +111.044 13.271709 +139.0389 100 +157.0497 2.974834 +190.9928 3.132378 +249.0312 1.639366 +293.0478 26.906711 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +125.0151 27.728885 +139.0308 46.789662 +151.0307 100 +165.0465 84.439954 +179.0622 12.354341 +181.0776 17.963793 +183.0565 11.695417 +201.9822 14.575365 +244.0286 34.466547 +290.1417 89.624196 + +# SampleName = Finasteride +# InChI = InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +# InChIKey = DBEPLOCGEIEOCV-WSBQPABSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045608000050378905 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.285 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010101000000000001110001011010001001011100111110100001111010000010101110101011000011111110111000000000000000000000000000 +107.0854 0.119662 +117.0701 0.117152 +119.0856 0.409554 +121.1012 0.572863 +128.062 0.289136 +129.0698 0.15692 +131.0856 0.551207 +133.1013 0.806126 +135.1168 0.496319 +141.07 0.14051 +143.0859 0.313446 +145.1012 0.704712 +147.0805 0.110486 +147.1167 0.901971 +149.0961 0.182471 +149.1324 0.219551 +150.0907 0.119381 +152.1074 0.119533 +155.0857 0.267156 +157.1013 0.428126 +159.0798 0.109434 +159.1169 0.561578 +161.0961 0.422985 +161.1325 0.312699 +163.1122 0.221429 +169.1012 0.29605 +171.1168 0.591825 +173.0963 0.165613 +173.1324 0.91984 +175.1118 0.216473 +175.1481 1.314178 +176.1075 0.137112 +177.1638 0.376274 +178.123 0.229938 +180.1388 0.111731 +181.1014 0.339718 +183.1169 0.652075 +185.1325 0.882741 +187.1482 1.185122 +189.1638 2.900363 +190.1673 0.108049 +192.1379 0.112408 +195.1168 0.808083 +197.1326 0.804081 +199.112 0.31515 +199.1479 0.30595 +201.1277 0.170625 +201.164 0.320948 +203.1429 0.256415 +203.1795 0.344537 +209.1326 0.179292 +211.1483 0.542114 +213.1276 0.237006 +213.1638 1.079318 +215.1429 0.747963 +215.1796 0.793263 +220.1697 1.315453 +222.1851 0.130006 +223.1482 0.21749 +227.143 0.132262 +227.1794 1.333477 +229.1586 0.182621 +229.195 0.783621 +232.1696 1.513547 +234.1857 0.121013 +237.1638 2.466049 +239.1794 1.741755 +241.1591 0.178826 +246.1846 0.169256 +247.1484 0.341926 +249.1961 1.508178 +254.1904 1.636747 +255.1744 3.560717 +256.206 1.297304 +257.1901 0.815882 +258.1861 0.100184 +265.1588 0.597606 +272.2008 1.844141 +274.2166 2.156972 +281.2019 0.221088 +282.1852 1.198729 +283.1692 1.088217 +288.2322 0.425956 +299.2123 0.756512 +300.196 0.596819 +305.2586 100 +306.2622 4.549459 +317.2224 2.750115 +331.2743 0.721167 +345.2913 0.175109 +355.2744 7.113185 +356.277 0.547131 +357.2544 0.133927 +358.2623 0.121708 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +84.0444 4.450723 +96.9508 21.940349 +98.9841 1.04247 +100.0215 6.810203 +114.9613 16.320484 +153.1022 52.509238 +169.0794 100 +188.0782 0.779622 +188.0975 0.731679 +188.1155 0.573369 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +77.0386 72.991266 +83.0604 97.073394 +94.0651 34.141548 +104.0494 100 +105.0447 37.395739 + +# SampleName = Tramadol +# InChI = InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 +# InChIKey = TVYLLZQTGLZFBW-ZBFHGGJFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005039999962264119 +# MSLevel = MS2 +# IonizedPrecursorMass = 264.1958 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000010000000000110001101000100100010001000110100100010001111001000001101011101111011011111111111000000000000000000000000000 +121.0648 98.168425 +159.0807 100 +187.1111 39.553005 +188.1276 43.153517 + +# SampleName = 4-Formyl-antipyrine +# InChI = InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = QFYZFYDOEJZMDX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0972 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010100000000010000000000001100010010000010011111101000000000010100001001110100100000101110000111000111000101011111111000000000000000000000000000 +77.0386 18.913634 +79.0542 2.406695 +83.0491 19.538781 +86.0601 4.889902 +91.0542 5.887131 +92.0495 8.923173 +93.0336 0.698057 +95.0603 1.405419 +96.0444 2.047117 +96.0681 2.343631 +98.06 17.274977 +103.0542 3.135676 +104.0495 10.751928 +105.0335 3.050512 +105.0447 6.987675 +106.065 100 +107.0603 3.296505 +111.044 16.50428 +115.0542 2.525905 +117.0571 3.329203 +117.0698 5.634703 +118.0651 9.929304 +119.0852 1.164571 +120.0443 2.459932 +120.0807 3.370263 +130.065 15.535413 +131.0601 2.926273 +131.0728 6.405284 +132.0681 6.341044 +132.0805 2.219546 +133.0522 1.595921 +133.0759 1.149388 +139.0505 1.078116 +142.065 3.221072 +144.0807 7.481203 +145.0645 1.441489 +145.076 6.215726 +145.0884 1.73016 +146.0603 1.017422 +146.0838 4.327453 +146.0967 0.555204 +147.0916 12.17885 +149.0709 2.269392 +156.0682 1.127345 +157.0519 1.854342 +158.0475 0.5211 +158.06 2.279739 +159.0552 2.362013 +159.0915 8.677681 +160.0754 1.15326 +160.0994 1.595093 +161.1075 0.726862 +169.0756 0.570291 +171.0551 1.739582 +171.0919 0.722026 +172.0632 3.569204 +172.0756 1.5033 +173.0709 2.550395 +174.0786 5.427823 +185.0708 7.25309 +186.055 0.83561 +187.0864 2.564056 +189.1021 2.224151 +199.0867 3.368471 +200.058 13.49346 +202.0736 2.318351 +213.0655 0.473162 +215.0814 16.83906 +217.097 12.711626 + +# SampleName = 4-Formylaminoantipyrine +# InChI = InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) +# InChIKey = WSJBSKRPKADYRQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04734400002348593 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1081 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010100111000111000101111111111000000000000000000000000000 +159.0917 6.097196 +173.0707 2.643719 +187.0865 8.024636 +189.0892 0.934326 +204.113 91.04202 +214.0973 100 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +78.0339 0.428225 +95.0129 0.113829 +96.0445 0.582725 +122.0239 0.554765 +140.0318 0.266418 +145.0254 0.234613 +169.0525 1.610868 +172.037 0.186741 +183.0418 2.980487 +185.0513 0.745212 +190.0465 2.393482 +191.0542 0.494681 +196.0364 0.151708 +197.0481 0.246475 +205.0574 0.342622 +210.0528 2.680958 +213.0466 0.507456 +216.0464 0.218026 +218.0415 3.73447 +219.0493 2.8077 +233.0523 6.993216 +238.0476 19.374714 +246.0363 21.369674 +266.0424 100 +284.0532 6.077701 +335.0634 0.613437 +355.0695 0.205792 +377.0709 2.525119 + +# SampleName = Chlortoluron +# InChI = InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +# InChIKey = JXCGFZXSOMJFOA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016715999976213425 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.0789 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000101101000111000001110111111000000000000000000000000000 +72.0443 100 +125.0154 0.41598 +140.0261 12.036614 +153.0214 0.504829 +168.021 5.507498 +213.0789 4.648043 + +# SampleName = N-Nitrosomorpholine (NMOR) +# InChI = InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +# InChIKey = ZKXDGKXYMTYWTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046503999996616585 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0659 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100001000001000000110001000000000010000000110110101000000101100001111110100011101100011000100001101001011111010111000000000000000000000000000 +73.0397 11.565671 +86.0601 42.257214 +87.0679 23.406561 +117.0658 100 + +# SampleName = Capecitabine +# InChI = InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +# InChIKey = GAGWJHPBXLXJQN-UORFTKCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03964399996903012 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1565 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000000000110001001000000001001000010000000001001111010010101011110011111000000111110101111111111001101011110011110110011111011111111110111000000000000000000000000000 +130.041 100 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +78.9943 40.319964 +124.9819 100 +142.9926 54.957933 +156.9544 7.271768 +198.9034 16.306603 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +234.9983 1.52299 +265.0082 3.740384 +303.1229 100 +321.1338 3.112353 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +88.0216 1.280112 +170.97 6.230959 +173.9729 1.480111 +198.9646 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04229999998983658 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.0097 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +231.0099 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +207.0646 0.955829 +234.9982 1.757134 +265.0083 3.330967 +303.123 100 +321.1342 2.754219 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0444 100 +159.9716 17.926328 + +# SampleName = Isoproturon +# InChI = InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +# InChIKey = PUIYMUZLKQOUOZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.1492 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000001000000010010000000110000001000000000000100010100001000010000000000101000001101000111100101010111111000000000000000000000000000 +72.0443 100 +120.0444 1.353636 +134.0965 0.583947 +162.0912 6.879618 +165.1021 91.932176 +188.0945 1.13364 +207.149 2.740732 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0444 100 +159.9716 10.59091 +187.9665 3.792834 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 33.848344 +92.0494 100 +93.0572 18.454219 +128.0261 42.485917 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0759 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0497 15.117026 +93.0575 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0759 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +109.0449 1.21575 +159.0418 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0758 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +154.0651 1.733043 +155.0604 0.176786 +179.0604 0.324452 +181.0759 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +169.0506 4.344434 +181.0758 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +159.0417 100 +176.0684 0.709005 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +159.0417 100 +169.0202 0.17927 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0758 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0543 0.346624 +93.0572 0.470625 +108.0807 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +159.0417 100 +176.0682 12.677519 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0542 3.168134 +93.0572 2.638294 +107.0491 0.459318 +108.0807 100 +119.0603 0.31043 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +159.0417 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +159.0417 100 +169.0212 0.261446 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +169.0507 0.11704 +181.0758 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0542 16.200692 +93.0572 10.404333 +107.0491 1.151903 +108.0807 100 +119.0603 2.011653 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +181.0758 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0543 0.771737 +91.0542 54.953066 +93.0573 29.200171 +107.0492 3.524902 +108.0807 100 +119.0603 4.444075 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +159.0417 100 +169.0212 0.229493 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0494 4.594837 +93.0572 45.986551 +130.949 1.102542 +171.9754 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 6.840193 +91.0541 6.775591 +106.065 20.997421 +107.049 100 +107.0728 53.896805 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0386 12.245242 +79.0542 9.505134 +91.0542 26.20767 +95.049 13.585153 +105.0446 10.388036 +106.0651 100 +107.0491 94.63906 +107.0729 37.634834 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 3.614314 +106.065 3.806183 +107.049 100 +107.0728 67.304948 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 3.614314 +106.065 3.806183 +107.049 100 +107.0728 67.304948 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +107.049 100 +107.0728 75.379596 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0387 8.170153 +79.0542 13.034173 +91.0542 15.712968 +95.049 5.071532 +106.0651 50.541418 +107.049 100 +107.0729 42.775314 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0494 13.443484 +93.0573 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 8.520218 +93.0572 100 +130.9486 4.746056 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +81.0334 0.228482 +94.0412 1.360502 +95.049 11.008117 +105.0446 18.58568 +109.0646 0.118737 +115.0541 0.123779 +129.0698 0.15113 +153.0697 1.992898 +154.0775 1.690241 +155.0853 3.285161 +156.0805 0.177978 +166.0649 15.64398 +167.0728 0.286545 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +116.0499 0.514646 +165.0706 0.136665 +167.0861 6.874184 +177.0705 0.162684 +178.0784 0.247493 +193.0891 0.137608 +194.0968 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 0.583146 +92.0494 10.412856 +93.0572 10.323674 +171.9754 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 27.001923 +92.0494 100 +93.0572 56.833466 +171.9754 95.351488 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 5.445578 +92.0494 43.588775 +93.0573 25.34073 +171.9754 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0494 87.043513 +93.0573 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 64.172504 +93.0573 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 17.94464 +92.0494 98.095041 +93.0572 16.726621 +128.0261 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +65.0386 7.847297 +75.023 11.756912 +76.0309 48.482697 +77.0387 26.831295 +78.0465 10.575924 +79.0417 1.612715 +79.0544 4.829201 +91.0418 5.175903 +94.0414 2.210088 +95.0493 16.27532 +104.0496 100 +105.0448 14.107194 +105.0574 53.002756 +106.0652 2.949443 +130.9122 1.729245 +154.9492 3.328752 +172.9599 5.658534 +182.9553 35.595701 +183.9757 53.844196 +184.9835 2.322491 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0386 14.666583 +79.0542 13.036876 +91.0542 15.956572 +95.0491 22.539588 +106.065 100 +107.0491 23.936816 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0385 5.626901 +79.0543 0.734824 +91.0542 100 +93.0573 34.926968 +107.0491 2.986526 +108.0807 22.374558 +119.0603 1.820689 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +67.0542 0.1976 +77.0385 100 +81.0335 1.286523 +94.0413 0.760665 +95.0491 53.025876 +105.0447 46.065235 +106.0416 0.221122 +109.0647 0.163318 +115.0542 0.531193 +117.0572 0.219227 +128.062 0.652332 +129.0698 0.125747 +130.0651 0.174306 +139.0541 0.447882 +140.0494 1.048336 +152.062 0.751587 +153.0697 0.407977 +154.0651 0.362222 +155.0602 0.240718 +166.0651 0.361252 +167.0728 0.254904 +168.0681 0.224577 +181.0759 1.461178 +182.084 0.175412 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.0229 11.4787 +77.0386 50.358443 +78.0339 0.91508 +91.0542 2.094613 +95.0491 35.295661 +96.0445 1.979406 +99.0229 1.231355 +101.0386 4.049369 +102.0338 1.058927 +102.0464 0.956045 +103.0542 3.97501 +105.0447 25.041684 +115.0542 1.177127 +117.0572 0.732557 +119.0492 8.41296 +125.0386 10.350168 +126.0464 67.725241 +127.0542 94.078039 +128.0495 50.584983 +129.0447 65.655748 +130.0399 4.730984 +143.049 2.623284 +145.0647 32.692977 +146.06 7.781172 +151.0415 1.511302 +152.0494 14.92322 +153.0447 4.568944 +153.0572 43.247618 +154.0651 78.371731 +155.0603 100 +156.0574 0.791011 +169.0506 1.117264 +170.0599 18.16849 +179.0602 29.794207 +180.0555 3.260588 +180.0682 2.650574 +181.0759 36.166372 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0387 0.128134 +103.0542 0.352964 +105.0447 0.103487 +126.0464 0.542791 +127.0542 9.141607 +128.0495 3.278246 +129.0447 0.368463 +145.0648 5.262302 +146.06 0.705047 +152.0495 0.569664 +153.0573 1.397133 +154.0651 36.501654 +155.0603 12.114534 +170.06 1.698439 +179.0603 7.771019 +180.0557 0.264363 +180.0681 1.17062 +181.0759 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.0229 58.244722 +77.0386 72.366519 +78.0339 2.834394 +89.0386 1.108251 +91.0543 3.351662 +95.0491 47.921433 +96.0444 4.536641 +99.0229 7.868683 +101.0386 9.238442 +102.0339 3.065349 +102.0464 1.828657 +103.0543 1.447258 +105.0447 35.279897 +115.0542 1.926967 +117.0573 0.817314 +119.0492 11.251737 +125.0386 12.619043 +126.0464 100 +127.0542 31.769524 +128.0495 22.032033 +129.0447 71.203051 +130.04 8.214066 +143.0491 2.421882 +145.0647 6.114372 +146.06 2.862703 +151.0416 4.100376 +152.0494 14.725043 +153.0446 3.986159 +153.0572 23.020181 +154.065 12.791559 +155.0603 34.678193 +170.06 8.879255 +179.0602 12.247243 +180.0557 2.197233 +181.0759 2.378859 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 100 +92.0494 80.359186 +93.0572 22.535575 +128.0261 7.855211 + +# SampleName = Pirimicarb +# InChI = InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +# InChIKey = YFGYUFNIOHWBOB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.048184000007722716 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1503 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000000000000000010000000010010010000110000011000110000000100010110001001111001100000101010001111000111000101111111111000000000000000000000000000 +72.0443 100 +83.024 3.832595 +85.076 14.980797 +109.0759 15.434838 +124.063 1.979876 +137.0709 5.753238 +138.0787 6.599356 +150.1026 3.203504 +152.0818 4.987059 +166.0978 0.249182 +167.1053 2.150823 +168.1126 0.236214 +180.1131 0.313409 +182.1287 6.956002 +195.1609 0.265186 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0390039999729197 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.1022 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +96.0447 0.144066 +96.0684 0.215866 +104.0495 0.469989 +105.0701 0.117242 +106.0651 0.121467 +111.0553 0.253532 +117.0576 0.193824 +117.07 0.242056 +118.0652 1.485848 +120.0808 1.526527 +129.0702 0.13609 +130.0652 2.416579 +131.0729 7.008515 +132.0808 1.52358 +133.0076 1.372149 +133.0523 0.106021 +133.076 0.827877 +134.0964 0.168448 +135.0552 0.337556 +144.0808 5.233166 +145.0647 0.575525 +145.0887 0.155342 +146.0838 4.095978 +146.0964 3.490052 +147.0917 3.879992 +148.0757 0.985322 +149.0708 0.123847 +158.0599 0.396434 +159.0912 0.114573 +160.0994 0.132963 +161.1073 5.908204 +162.0915 0.257968 +172.0757 2.551625 +174.0788 2.233879 +189.1021 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +180.0807 1.536831 +214.0417 100 +215.0494 55.463857 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +74.0599 0.399544 +86.0965 0.360256 +91.0543 0.244506 +96.0808 0.240392 +98.0964 7.368977 +105.0701 0.341115 +116.107 43.438707 +117.0702 0.17292 +121.0648 8.960139 +129.07 0.255986 +131.0855 1.331079 +133.0649 4.976148 +135.0806 0.581426 +141.0696 0.265774 +143.0855 0.431711 +144.057 0.270766 +147.0805 0.85133 +150.0914 0.44248 +159.0805 19.981351 +161.0962 4.342053 +163.1118 1.594314 +165.0911 2.308025 +175.1125 0.364723 +176.107 9.091156 +177.0911 4.221829 +179.1067 0.73148 +188.1279 0.248387 +191.1067 48.830384 +194.1176 7.312812 +201.1276 0.903681 +218.1539 21.772529 +226.1438 13.331868 +233.1531 0.597322 +250.1803 5.993864 +268.1907 100 + +# SampleName = Ethion +# InChI = InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 +# InChIKey = RIZMRRKBZQXFOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007555999957276072 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9949 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000000000000000000000000100000100000001000000100000000000001000100100101000000000101010100000001011000010110001010101100010000000000000000000000000000 +75.0263 5.623954 +96.9508 100 +114.9614 76.958626 +142.9384 10.781133 +198.907 4.67264 + +# SampleName = Ethion +# InChI = InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 +# InChIKey = RIZMRRKBZQXFOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007555999957276072 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.9949 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000110000000000000000000000000000000000000100000100000001000000100000000000001000100100101000000000101010100000001011000010110001010101100010000000000000000000000000000 +96.951 2.337651 +124.9823 4.444085 +142.9386 10.933614 +153.0136 6.032356 +170.9699 11.534108 +199.0012 60.776587 +215.0324 100 +230.9724 1.297683 +261.0201 16.614898 +294.9449 8.141016 +322.9763 17.035861 +339.0078 3.697639 + +# SampleName = Sulfapyridine +# InChI = InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +# InChIKey = GECHUMIMRBOMGK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0264080000249578 +# MSLevel = MS2 +# IonizedPrecursorMass = 250.0645 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000100111100110101000100010001001000100000100110001000100000100001000110110000110101110000101100101100001011011111000000000000000000000000000 +92.0495 4.10925 +95.0604 2.906177 +108.0444 11.689462 +156.0113 100 +157.0066 10.762224 +184.0868 59.36007 +232.0538 4.920618 +250.0645 1.246621 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +204.9844 2.083743 +285.0106 100 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +214.0413 1.131624 +215.0496 2.722511 +250.0184 22.79682 +278.0133 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03369600000269202 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2904 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +77.0386 6.993544 +79.0542 27.369975 +84.0808 4.143908 +86.0964 1.193414 +91.0542 14.08381 +94.0653 1.117603 +95.0854 0.970586 +96.081 0.688143 +103.0542 27.122899 +104.0621 7.754428 +105.0698 51.774262 +107.0491 21.455815 +109.0648 2.851845 +118.0414 14.177791 +119.0491 15.329556 +120.057 13.492859 +121.0648 33.692042 +122.0726 10.08598 +122.0964 0.963396 +123.0804 0.504019 +124.0519 2.575401 +131.0491 7.026453 +132.0569 2.467746 +133.0648 24.463417 +133.076 2.402273 +134.0726 51.561568 +135.044 48.03101 +135.0804 9.127063 +136.0518 3.623192 +137.0598 5.181627 +138.0674 4.111265 +139.0752 1.473163 +146.0727 3.844469 +149.0597 8.558793 +150.0675 100 +151.0752 14.622492 +152.0829 3.680019 +164.0831 1.252371 +165.091 48.009755 +176.0707 3.153445 +177.0913 4.036848 +186.0919 0.92264 +187.0993 2.111387 +188.0715 0.706563 +191.1068 1.912382 +202.086 3.340185 +203.0941 1.555397 +214.1227 0.827297 +218.1179 1.347574 +244.133 0.690179 + +# SampleName = Metolachlor +# InChI = InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +# InChIKey = WVQBLGZPHOPPFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017376000016611215 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.1412 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000011010000000100011111101101000010001010001111001001001000111001111111111111000000000000000000000000000 +73.0648 4.012632 +76.9791 0.907972 +91.0543 0.628128 +105.0698 0.279775 +108.0808 0.418949 +109.065 0.430882 +117.0701 0.467895 +119.0854 2.226703 +120.0808 0.92408 +132.0813 0.423453 +133.0886 2.549293 +134.0965 9.728095 +135.0805 0.722522 +143.0726 0.763978 +144.0808 0.872178 +145.0886 1.565392 +146.0965 6.551189 +147.1044 0.912139 +148.0757 0.496789 +148.112 1.671689 +158.0965 3.750055 +159.1044 1.935432 +160.1121 6.850994 +162.0915 1.35477 +174.1278 1.155929 +176.1433 100 +184.0523 6.416942 +188.1067 0.471525 +194.0732 4.372166 +212.0836 6.046257 +252.1149 94.204125 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.040047999959824665 +# MSLevel = MS2 +# IonizedPrecursorMass = 296.024 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +214.0408 1.267395 +215.0496 2.607662 +250.0184 20.535151 +278.0133 100 + +# SampleName = Sulfamethoxazole +# InChI = InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +# InChIKey = JLKIGFTWXXRPMT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011788000023216227 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.0594 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000001000101111100110101010100010001011000100000111100001000100000100001001110110000110101110000101010101110001011111111000000000000000000000000000 +92.0493 2.919677 +93.0573 2.311772 +108.0443 10.237009 +146.0712 6.631572 +147.0792 41.256804 +148.0871 9.841459 +156.0114 100 +160.087 12.013428 +188.0819 79.568676 +190.0976 25.130211 +194.0382 28.164577 +198.0805 3.786679 +236.0493 7.055306 + +# SampleName = Ametryn +# InChI = InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = RQVYBGPQFYCBGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042543999995814374 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1277 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +71.0604 2.888243 +74.0059 1.185295 +85.0511 0.433005 +91.0325 9.505881 +96.0557 14.427611 +102.037 0.622765 +110.0459 0.231853 +113.0822 1.900826 +116.0277 8.600221 +138.0775 7.288876 +138.1027 1.473786 +144.0591 7.354138 +158.0496 6.213304 +180.1245 0.724786 +186.0808 100 +228.1277 27.670065 + +# SampleName = Propranolol +# InChI = InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +# InChIKey = AQHHHDLHHXJYJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.00491200000851677 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.1645 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100000001000010100110011000100110010000010011100011000001100011100111111011111111111000000000000000000000000000 +72.0807 69.346322 +74.06 75.236267 +98.0963 15.981933 +100.112 46.467214 +116.1069 19.090973 +129.07 77.820445 +145.0648 19.163368 +155.0855 100 +157.0646 42.34622 +165.0697 35.784264 + +# SampleName = Ametryn +# InChI = InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = RQVYBGPQFYCBGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042543999995814374 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1277 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +91.0325 0.136975 +96.0556 0.692173 +138.0779 0.143346 +138.1028 0.621546 +158.0497 0.633973 +171.0568 0.141806 +186.0808 100 +200.0962 0.183689 +228.1278 9.111347 + +# SampleName = Bezafibrate +# InChI = InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) +# InChIKey = IIBYAHWJQTYFKB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.038200000005872425 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1154 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000100001000010000000100110010011110001100011011100010010101110011111111111111111111111000000000000000000000000000 +138.9931 1.381843 +207.1011 0.237511 +276.0789 52.366683 +316.1103 100 +326.0942 0.377362 +344.1051 13.387116 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +91.0542 0.619161 +104.0499 0.167395 +105.0335 11.368024 +118.0653 0.323372 +119.0733 0.180204 +125.0153 0.210472 +141.034 0.382201 +147.0679 1.337572 +152.0263 0.429112 +154.0418 44.86894 +167.0133 3.898554 +172.0631 1.218205 +179.0371 2.451562 +180.0211 3.793098 +182.0367 28.853028 +193.0886 11.084487 +194.097 0.224484 +204.081 0.693179 +206.0841 0.218901 +207.0319 0.570114 +216.0578 0.55959 +220.0995 1.832978 +221.1074 5.106252 +222.1151 37.446123 +226.0418 0.521127 +227.05 0.642473 +228.0573 32.798297 +230.0733 0.439724 +240.0577 0.676533 +241.0527 0.895863 +242.0604 0.413096 +243.068 0.333549 +249.1021 0.192711 +250.1094 0.491324 +255.0685 1.677372 +256.0763 0.918134 +257.0839 100 + +# SampleName = Ketoconazole +# InChI = InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 +# InChIKey = XMAYWYJOQHXEEK-OZXSUGGESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03673600008369249 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.156 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000001001010100010111010010011010100100011111110011101111011111001111011010111111101011111111111111000000000000000000000000000 +157.9683 0.134262 +158.9765 0.345618 +163.0309 0.178344 +172.0757 0.197916 +172.9557 0.204301 +174.0914 0.825214 +177.1024 0.294593 +178.1103 0.117626 +185.9633 1.265946 +192.102 0.197934 +200.1074 0.19696 +203.0374 0.138507 +209.0363 0.205666 +216.1019 1.485667 +216.1259 0.165915 +217.1335 2.230529 +219.1128 1.164348 +220.1207 0.980065 +234.1124 1.078728 +235.1441 1.479672 +238.0062 0.430382 +244.0053 4.790208 +247.0632 0.320512 +255.0087 5.975386 +268.0161 0.165233 +277.1549 0.318688 +281.0252 0.327183 +282.0321 0.4633 +420.0768 0.948716 +421.1089 1.472915 +446.1041 3.916444 +487.1318 0.876773 +489.1463 100 +490.1491 0.785519 +513.1479 0.503113 + +# SampleName = Propyphenazon +# InChI = InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 +# InChIKey = PXWLVJLKJGVOKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01080400002706483 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1492 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010100000000010001000000011100010010000000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +110.0964 0.997417 +112.0756 0.90793 +112.1121 2.360206 +118.0649 0.43824 +120.0807 1.328836 +130.065 0.290157 +131.0731 0.755569 +132.0809 0.555527 +134.0965 0.269281 +138.0914 1.160372 +142.0648 0.188228 +144.0807 1.601192 +146.0838 1.574806 +146.0965 1.51891 +147.0916 0.285537 +148.076 0.358068 +148.1117 0.205313 +160.0753 0.238897 +160.0995 2.340333 +161.1073 1.645161 +172.0756 0.434295 +172.112 2.718092 +174.0786 0.351115 +188.0942 1.055646 +188.1303 0.18039 +189.1021 100 +201.1022 10.295676 +203.1543 2.136483 +215.1182 0.378718 +216.1256 11.866019 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +91.0543 0.365582 +105.0336 6.55273 +117.0577 0.124982 +118.0651 0.1411 +119.0728 0.14332 +152.0262 0.311063 +154.0419 25.313176 +167.0134 2.37114 +172.0633 0.621813 +179.0372 1.228203 +180.0213 2.09046 +182.0368 15.677653 +193.0887 6.39717 +204.0809 0.436349 +206.0846 0.249876 +207.0324 0.335319 +216.0575 0.201259 +220.0997 0.89575 +221.1075 2.877077 +222.1152 20.541326 +226.0408 0.224269 +227.0492 0.257051 +228.0575 18.105184 +230.0737 0.273624 +240.0577 0.300111 +241.0531 0.492532 +242.0605 0.307257 +243.0688 0.245579 +250.1097 0.224159 +255.0686 0.786124 +256.0763 0.597588 +257.0841 56.10935 +285.079 100 + +# SampleName = 4-Acetamidoantipyrine +# InChI = InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) +# InChIKey = OIAGWXKSCXPNNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0027199999692584242 +# MSLevel = MS2 +# IonizedPrecursorMass = 246.1237 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110010000000011111101000000000010100001011110101100000101010101111000111000101111111111000000000000000000000000000 +77.0388 3.618148 +83.0604 100 +94.0652 10.868308 +104.0495 78.388479 +159.0916 21.31249 +188.1154 3.067194 +204.1133 19.949678 +228.113 22.95716 + +# SampleName = Metoprolol +# InChI = InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 +# InChIKey = IUBSYMUCCVWXPE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.019659999964005692 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.1907 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001010000000100010001001010100100010000100110110100010001100011000001101011011111111011111111111000000000000000000000000000 +72.0807 18.177586 +74.06 49.874261 +77.0386 13.892745 +79.0542 23.164803 +84.0808 3.853626 +91.0542 45.187002 +93.0698 12.418917 +98.0964 13.182929 +100.1121 6.799674 +103.0542 100 +105.0698 87.29037 +107.049 2.840009 +107.0853 1.135579 +115.0542 10.819649 +116.107 16.277597 +117.0698 5.001831 +119.0492 1.689733 +119.0854 4.016761 +120.0569 6.000553 +121.0647 81.711372 +129.0698 7.368507 +131.0489 4.042658 +131.0854 13.489846 +133.0647 77.421643 +135.0804 10.596056 +141.0699 7.249396 +144.0569 15.483215 +147.0806 4.745548 +148.0756 19.422882 +151.0758 1.239332 +159.0804 12.366842 +163.0865 24.404383 +169.0754 1.570555 + +# SampleName = Thiacloprid +# InChI = InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 +# InChIKey = HOKKPVIRMVDYPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020967999972754114 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0309 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000001000010000010000000000000000010000000001011011010111100000001010100100110001100000111110000011000110011000101001101001011010011101000000000000000000000000000 +90.0339 0.61178 +98.9995 0.174338 +103.0325 0.158309 +126.0105 100 +128.0263 0.419965 +141.0216 0.148599 +151.0059 3.59655 +157.051 1.602047 +158.0709 0.269032 +166.0168 0.362967 +186.0139 56.685689 +190.0434 2.980714 +193.0277 5.35523 +194.048 3.458248 +205.0278 1.898658 +209.9883 0.276001 +211.0091 17.538183 +217.0542 23.574321 +218.0622 0.579127 +220.0517 0.129211 +224.9999 0.256033 +226.0201 41.144656 +236.0044 10.719301 +253.0309 68.779139 + +# SampleName = Diclofenac +# InChI = InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +# InChIKey = DCOPUUMXTXDBNB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007952000032673823 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.0094 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000110010000100000000011011000011111000100001100101100111111011111000000000000000000000000000 +250.0195 100 + +# SampleName = Pirimiphos-methyl +# InChI = InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 +# InChIKey = QHOQHJPRIBSPCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02487000000428452 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1036 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000100010000000000000000001000000000000000010100000100010011000110100011000110101000100010111011001110101100100101011001111010111001011111111111000000000000000000000000000 +78.9944 1.766505 +95.0604 36.279098 +96.9508 7.1792 +100.0216 3.671421 +108.0556 100 +109.005 2.292916 +109.076 10.343222 +114.9613 4.680229 +123.0917 5.854106 +124.982 18.971265 +127.0155 3.616276 +136.0869 24.828844 +142.9926 9.692207 +151.0267 3.968283 +153.1023 6.033232 +154.0996 0.613814 +154.1056 10.024522 +164.1182 93.247194 +168.1132 3.921875 +169.0794 10.981056 +170.0827 19.987345 +179.0581 6.606686 +196.1442 2.787039 +207.0896 4.360988 +220.0273 2.38111 +233.0143 0.818529 +246.0462 4.617493 +250.0412 1.846867 +274.0772 1.941487 +278.0723 5.76795 +306.1037 10.90942 + +# SampleName = Ametryn +# InChI = InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +# InChIKey = RQVYBGPQFYCBGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.042543999995814374 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1277 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000011011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +71.0604 38.869159 +74.0059 27.217692 +85.0509 16.796386 +91.0325 66.279357 +96.0556 100 +102.0375 2.285299 +110.0462 11.522896 +113.0822 13.273334 +116.0277 91.455904 +138.0775 36.550194 +144.0591 34.948407 +158.0496 29.104692 +186.0809 72.354039 +228.1286 1.973413 + +# SampleName = Furosemide +# InChI = InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) +# InChIKey = ZZUFCTLCJUWOSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0441320000277301 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0004 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001010101111100100101000100000001111001100000111100101100110000100001000011111000111111111110101010101111111111011111000000000000000000000000000 +204.9844 51.832212 +285.0111 100 + +# SampleName = Diazepam +# InChI = InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +# InChIKey = AAOVKJBEBIDNHE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016716000004635134 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0789 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000010000000000001001110000101000011010000110101010011100011011110010100001011011000111100101001111010111111000000000000000000000000000 +91.0543 6.941983 +104.0495 0.863964 +105.0336 4.537392 +106.065 0.263706 +116.0496 1.890441 +117.0573 1.708816 +118.0652 0.819428 +119.0731 0.322795 +125.0152 0.601267 +138.9942 0.318715 +140.0265 0.753736 +141.0341 1.640557 +143.0602 0.382007 +144.0683 0.262239 +146.0604 0.406185 +147.068 2.712577 +150.0106 1.307424 +152.0264 1.482078 +154.0419 66.175327 +165.0214 0.372831 +165.0702 0.300038 +167.0133 5.557001 +172.0632 7.889337 +179.0371 7.408673 +180.0211 5.948457 +181.0887 0.240883 +182.0368 9.51491 +192.0804 0.46193 +193.0886 45.189939 +194.0967 0.972525 +195.1049 0.397942 +204.0807 1.244975 +205.0886 1.282012 +206.0836 0.817967 +207.032 1.188988 +207.0918 1.035921 +208.0997 0.299693 +216.0576 4.351788 +220.0997 1.034033 +221.0836 1.059771 +221.1074 4.676939 +222.1151 45.062042 +223.0984 0.312615 +226.0421 1.80211 +227.0496 4.709245 +228.0574 41.85758 +230.0729 2.869235 +240.0575 1.330593 +241.0528 10.681581 +242.0606 3.32521 +243.0686 1.086959 +249.1028 0.355211 +250.1102 0.825566 +255.0684 8.012967 +256.0768 1.24427 +257.0839 48.889729 +269.0482 0.264621 +285.0789 100 + +# SampleName = Lenacil +# InChI = InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +# InChIKey = ZTMKADLOSYKWCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0038159999746767426 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.1441 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000100000001000010000000000010000000000001111010000100010110001111010001100011100001111110001111000100010100110101101000111111010111000000000000000000000000000 +72.0443 47.82798 +133.0076 4.185881 +151.0179 0.378068 +153.0658 100 +179.013 2.41878 +179.1067 2.601093 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +154.0652 0.331598 +167.0726 0.378583 +168.0808 13.118336 +169.0885 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0494 100 +112.0555 51.494571 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0401 100 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.0401 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0494 0.668588 +128.0261 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0493 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 5.172184 +75.023 1.188782 +83.0291 0.841715 +84.037 5.357473 +85.0449 2.348157 +92.0494 42.72353 +95.0291 1.227268 +111.0479 6.858328 +112.0556 100 +123.0353 54.234721 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0494 2.706978 +112.0556 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 111.0479 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +83.0493 1.123141 +111.0478 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 111.0479 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +68.0257 2.235201 +83.0292 1.076673 +84.037 17.81785 +91.0416 2.665338 +110.04 1.867546 +111.0478 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 0.552723 +84.0369 0.797096 +92.0494 9.036383 +111.0478 0.607217 +112.0556 100 +123.0353 2.833199 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 1.691741 +84.0369 1.309247 +85.0449 0.804369 +92.0495 24.498527 +111.0478 2.506169 +112.0556 100 +123.0353 15.692471 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 111.0479 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +83.0492 1.313772 +111.0478 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0494 0.654863 +93.0572 0.717801 +171.9754 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 111.0479 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +83.0491 1.104915 +84.037 0.943493 +111.0478 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 48.010787 +128.0262 100 +139.0057 2.696189 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 0.94799 +67.0542 3.215833 +92.0495 1.043254 +93.0573 1.014496 +107.073 1.319818 +108.0807 100 +110.06 2.190897 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 1.194402 +66.0464 5.923615 +79.0543 2.704872 +80.0495 0.490666 +92.0495 7.995306 +106.0652 38.452272 +107.073 100 +110.06 3.037685 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +105.0575 0.18377 +106.0653 1.879079 +118.0653 0.238176 +120.081 1.165256 +121.0888 3.243383 +155.9572 0.263631 +183.9758 35.904891 +184.9835 100 +200.007 12.330396 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +67.0542 0.470976 +93.0573 0.162927 +107.0729 0.318072 +108.0807 100 +110.06 0.575873 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0385 100 +81.0335 1.767209 +94.0414 1.036718 +95.0491 56.639088 +105.0447 43.906994 +106.0416 0.275543 +115.054 0.106255 +129.0698 0.378974 +153.0698 0.42333 +154.0777 0.907632 +155.0855 0.523423 +156.0807 0.420223 +166.0651 3.689296 +167.073 0.331056 +168.0682 0.249751 +181.0761 0.622683 +182.0838 0.798287 +183.0916 39.895705 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +108.0807 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 1.194402 +66.0464 5.923615 +79.0543 2.704872 +80.0495 0.490666 +92.0495 7.995306 +106.0652 38.452272 +107.073 100 +110.06 3.037685 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +106.0651 1.601475 +107.0729 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +66.0464 0.490322 +92.0494 0.33615 +106.0651 5.783266 +107.0729 100 +110.0601 0.237034 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +67.0542 0.127178 +108.0807 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +106.0652 0.836438 +107.0729 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +66.0464 1.303165 +79.0542 0.344003 +92.0495 2.649389 +106.0651 17.117645 +107.0729 100 +110.06 0.795306 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0496 10.358454 +110.0602 1.569117 +115.0541 1.53006 +128.0621 7.316241 +129.0699 6.81342 +141.0699 1.981288 +143.0855 70.087851 +152.0622 1.582882 +153.0699 100 +155.0729 23.533842 +181.076 6.453736 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +106.0653 0.783812 +118.0652 0.170871 +120.0809 0.343398 +121.0888 4.902319 +183.9758 8.3284 +184.9835 100 +200.0069 39.727282 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +95.0491 0.31153 +115.0542 0.892695 +116.0621 0.308358 +128.0621 2.775781 +130.0652 0.719274 +141.0698 13.003646 +142.0777 3.782421 +143.0729 3.971853 +151.0543 0.449817 +152.062 1.8599 +153.0699 1.758587 +154.0651 9.237444 +155.0603 0.385239 +166.0651 0.391525 +167.0729 26.269929 +168.0806 100 +169.0884 78.153045 +179.0603 0.754675 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +121.0888 0.700459 +184.9836 5.523018 +200.007 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +121.0888 13.794848 +183.9758 1.162526 +184.9836 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0699 0.41363 +142.0779 0.184933 +143.073 0.261208 +154.0651 1.299576 +167.073 0.80199 +168.0808 26.272532 +169.0885 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0546 0.112832 +154.0652 0.180041 +167.0728 0.192274 +168.0808 8.430288 +169.0885 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +121.0888 13.162178 +183.9759 1.079909 +184.9836 100 +200.0069 0.302832 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +121.0888 13.352315 +183.9759 1.003966 +184.9836 100 +200.007 14.031746 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0546 0.112832 +154.0652 0.180041 +167.0728 0.192274 +168.0808 8.430288 +169.0885 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0574 1.449011 +108.0444 0.649656 +115.0543 0.631913 +117.0573 4.662722 +118.0651 0.533834 +128.0621 8.675865 +129.0699 2.494081 +130.0652 5.719034 +132.0809 0.691946 +139.0543 2.545663 +140.0621 1.513556 +141.0698 0.542743 +142.0651 0.42696 +143.073 2.806099 +145.0649 0.371554 +154.0652 1.096958 +155.0605 1.882663 +156.0808 21.556826 +157.076 0.503129 +157.0886 7.122045 +158.0839 1.780454 +166.0652 12.087952 +167.0729 14.811 +168.0683 0.561136 +168.0808 6.087146 +169.0761 4.152175 +169.0886 1.781907 +182.0839 3.723379 +183.0679 2.413476 +183.0916 36.281714 +184.0994 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.0621 0.444227 +141.0699 2.674596 +142.0777 1.710947 +143.073 1.259786 +152.0621 0.49559 +153.0699 0.52483 +154.0652 3.950669 +167.073 4.797521 +168.0807 61.631846 +169.0885 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +154.0652 0.331598 +167.0726 0.378583 +168.0808 13.118336 +169.0885 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +108.0444 0.366432 +128.0621 1.42592 +129.07 0.485521 +156.0808 4.365112 +166.0653 0.44155 +167.073 0.874737 +169.076 0.286801 +169.0886 0.480645 +183.0679 0.307728 +183.0917 2.460108 +184.0757 8.23594 +184.0994 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0699 0.41363 +142.0779 0.184933 +143.073 0.261208 +154.0651 1.299576 +167.073 0.80199 +168.0808 26.272532 +169.0885 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +108.0445 0.46926 +115.0543 0.267862 +117.0573 0.729967 +128.0621 3.332275 +129.0699 1.269684 +130.0652 1.131589 +139.0542 0.253147 +140.062 0.386586 +143.073 0.72089 +155.0604 0.590718 +156.0808 7.30802 +157.0886 2.129695 +158.0838 0.510565 +166.0651 2.479931 +167.0729 3.577669 +168.0807 1.652405 +169.076 0.722043 +169.0886 0.899415 +182.084 0.270553 +183.0678 0.5706 +183.0916 11.369279 +184.0994 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +95.0491 0.31153 +115.0542 0.892695 +116.0621 0.308358 +128.0621 2.775781 +130.0652 0.719274 +141.0698 13.003646 +142.0777 3.782421 +143.0729 3.971853 +151.0543 0.449817 +152.062 1.8599 +153.0699 1.758587 +154.0651 9.237444 +155.0603 0.385239 +166.0651 0.391525 +167.0729 26.269929 +168.0806 100 +169.0884 78.153045 +179.0603 0.754675 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 0.648167 +92.0494 6.725472 +93.0573 1.893855 +128.0261 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0376 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +83.0292 98.421986 +84.037 100 +91.0416 26.792173 +110.0401 36.763218 +111.0478 54.711499 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0386 100 +76.0309 2.561515 +92.0496 41.157748 +106.0653 1.825371 +110.0602 15.537365 +170.968 20.770251 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 100 +75.023 3.035293 +92.0494 25.769059 +93.0573 11.631012 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +77.0387 0.63961 +79.0544 2.488805 +91.0545 0.258832 +95.0494 0.42551 +96.0447 0.2128 +104.0496 2.530975 +105.0575 9.920088 +106.0653 5.12213 +118.0652 0.207116 +120.081 1.989817 +121.0888 0.928053 +155.957 0.533183 +182.9554 1.061168 +183.9758 100 +184.9835 35.074351 +200.0072 0.65031 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 84.325791 +77.0386 27.302893 +79.0542 30.033318 +80.0495 12.024614 +89.0386 8.195337 +92.0495 36.485571 +95.0492 24.063222 +96.0444 8.77772 +105.0447 14.708989 +106.0651 100 +107.073 13.509463 +110.0602 6.789042 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 37.005468 +66.0464 4.999571 +77.0386 9.009137 +79.0542 28.237433 +80.0495 4.104139 +89.0386 3.282046 +92.0495 33.908954 +95.0491 7.487535 +96.0444 7.565241 +105.0447 5.626494 +106.0651 100 +107.0729 23.744159 +110.06 6.133243 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0376 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +68.0257 7.505116 +83.0292 15.541431 +84.037 87.59666 +91.0416 11.158954 +110.04 12.040051 +111.0478 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 4.69957 +66.0464 10.457417 +77.0386 0.767858 +79.0543 7.005544 +80.0495 2.156449 +91.0543 0.73745 +92.0495 21.998602 +96.0445 0.708185 +105.0448 0.910523 +106.0652 74.84023 +107.073 100 +110.06 5.870676 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +75.0229 100 +92.0495 11.645622 +93.0573 55.351894 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 111.0479 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +68.0256 4.259555 +83.0292 3.571196 +84.0369 42.250768 +91.0416 6.632 +110.04 5.850795 +111.0478 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 37.005468 +66.0464 4.999571 +77.0386 9.009137 +79.0542 28.237433 +80.0495 4.104139 +89.0386 3.282046 +92.0495 33.908954 +95.0491 7.487535 +96.0444 7.565241 +105.0447 5.626494 +106.0651 100 +107.0729 23.744159 +110.06 6.133243 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +75.023 24.383003 +93.0573 100 +128.0263 5.88056 +139.0057 32.780624 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +75.0229 3.975364 +93.0573 100 +128.0262 8.067651 +139.0057 22.20393 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +93.0573 0.725303 +102.0465 0.476085 +115.0542 4.333069 +116.062 0.994258 +127.0543 0.738499 +128.0495 0.835502 +128.0621 4.268485 +130.0652 2.0531 +141.0698 30.34203 +142.0777 4.225663 +143.0729 5.142215 +145.0648 0.482408 +151.0542 1.925882 +152.062 3.601003 +153.0573 0.741182 +153.07 1.736543 +154.0651 11.889345 +155.0604 2.761568 +166.0651 1.075971 +167.0729 66.267294 +168.0806 100 +169.0647 4.514431 +169.0884 36.897468 +179.0603 1.692544 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0387 27.876048 +76.0309 0.566491 +92.0496 48.161866 +104.0497 1.50213 +105.0574 0.338539 +106.0653 4.102925 +107.0731 1.263877 +110.0602 28.218616 +170.9679 100 +185.9912 0.407095 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 8.85999 +75.0229 31.285118 +83.0291 2.660349 +84.037 3.748416 +85.0448 3.230915 +92.0494 26.740973 +95.0292 11.433023 +111.0478 21.589359 +112.0556 27.387036 +123.0353 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 100 +75.0229 14.434685 +92.0494 12.076648 +93.0572 14.095467 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 8.236568 +74.0152 2.140991 +75.0229 100 +83.0292 4.062728 +84.0369 2.344053 +92.0494 5.863103 +95.0291 12.527017 +111.0478 14.926477 +112.0557 4.109965 +123.0352 62.847207 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +75.023 76.149521 +92.0495 9.41593 +93.0573 100 +139.0057 29.269964 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 111.0479 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +68.0257 7.505116 +83.0292 15.541431 +84.037 87.59666 +91.0416 11.158954 +110.04 12.040051 +111.0478 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0386 26.948813 +67.0543 10.393909 +92.0495 100 +93.0573 14.217186 +108.0682 19.792679 +109.076 39.305119 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0387 10.256148 +76.031 0.261195 +92.0496 24.599864 +104.0496 1.288035 +105.0575 0.527056 +106.0653 2.719952 +107.0731 1.485587 +110.0602 18.034543 +170.968 100 +185.9915 1.363211 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 60.287116 +92.0494 100 +93.0572 20.713511 +128.026 20.725208 + +# SampleName = Diazinon +# InChI = InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +# InChIKey = FHIVAFMUCKRCQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.026161999983287387 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1083 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000000000000011100000110010011000000100010000110001000100110111001001100101110100000011001111010111001011101111111000000000000000000000000000 +100.0214 0.294482 +153.1022 51.108616 +169.0793 100 +188.0781 0.206601 + +# SampleName = Metamitron +# InChI = InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +# InChIKey = VHCNQEUWZYOAEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03693999997267383 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0927 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000100000000010000001000001011110001000000010110110000000000010100001011110100100100100010000111100101100101010111111000000000000000000000000000 +72.0444 3.407383 +77.0386 4.757748 +79.0542 11.821226 +83.024 0.828318 +89.0386 3.408326 +91.0543 0.599928 +93.0572 0.334886 +94.0652 0.80798 +100.0506 1.753727 +103.0543 1.930312 +104.0495 27.276917 +105.0574 0.290177 +106.0651 39.344724 +115.0541 0.518142 +116.0495 2.931989 +117.0336 0.883349 +117.0446 0.806435 +117.0572 1.833492 +118.0651 1.597081 +119.0604 4.016895 +120.0808 3.224755 +130.0651 20.155209 +131.0492 0.633305 +132.0683 2.211567 +132.0806 1.079465 +134.06 1.049696 +134.0712 1.854968 +143.0605 1.185987 +145.0395 28.845367 +147.0917 0.396121 +148.0752 0.60183 +158.06 5.650366 +158.0713 2.938109 +159.0787 0.279728 +160.0633 0.488934 +168.056 0.59099 +173.0706 0.347482 +174.0788 79.64398 +175.0867 11.495321 +175.0977 100 +186.0661 4.934927 +187.0741 1.09056 + +# SampleName = Chloridazon +# InChI = InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +# InChIKey = WYKYKTKDBLFHCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03444400002194925 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.0429 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001101110001001000010110111000100010010000001011110100100000111010000111100101100101010011111000000000000000000000000000 +77.0385 9.075213 +92.0494 8.456441 +94.0651 11.977884 +100.9902 0.635646 +104.0494 100 +105.0448 1.551063 +119.0009 0.741195 +119.0604 2.292644 +128.9849 10.361552 +130.0649 1.215295 +131.0603 0.757156 +132.0445 1.071151 +142.0527 0.564864 +143.0599 0.626761 +146.0115 5.609907 +149.0152 2.754559 +159.0552 3.831943 +159.0678 0.811309 +177.0212 1.518948 +178.0048 0.678016 +186.0661 16.319959 +193.0289 14.122152 +195.0321 2.738861 +205.0163 15.546648 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0444 100 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +198.0553 0.150676 +233.0525 1.068549 +246.0363 3.527571 +266.0424 100 +335.0628 1.285395 +355.0693 1.667622 +375.0752 15.404066 +377.0708 0.175679 + +# SampleName = Propoxycarbazone +# InChI = InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +# InChIKey = JTHMVYBOQLDDIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04391599998143647 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.0823 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000100000000000001100100111100100100000101011111010100110001111100001000101110101101111111101100101000111111111011111001111111111111000000000000000000000000000 +113.0231 71.164555 +199.1373 100 + +# SampleName = Diuron +# InChI = InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +# InChIKey = XMTQQYYKAHVGBJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0057000000310836185 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.0243 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010011000000111000001000000000100110010100001010010001000000111000100101000111000001110111111000000000000000000000000000 +72.0444 100 +187.967 3.78279 + +# SampleName = Propoxycarbazone +# InChI = InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +# InChIKey = JTHMVYBOQLDDIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004084000067905436 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.0969 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000011000100000000000001100100111100100100000101011111010100110001111100001000101110101101111111101100101000111111111011111001111111111111000000000000000000000000000 +116.0455 2.992218 +135.0442 2.953979 +158.0924 10.332764 +172.1083 2.421104 +199.006 60.888614 +209.9848 1.018474 +215.1138 7.380681 +367.0706 100 + +# SampleName = Sulcotrione +# InChI = InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 +# InChIKey = PQTBTIFWAXVEPB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0018040000213659368 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.0245 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000001000100111100101100000100000001000001110001000000001100010000100000100000100110101010100010011111101010110001101111000000000000000000000000000 +97.0282 4.642318 +111.044 100 +139.0388 14.393422 +214.0623 27.254659 +240.971 5.798279 + +# SampleName = Imazalil +# InChI = InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +# InChIKey = PZBPKYOVPCNPJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00557200007733627 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0556 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000010000000001110100010101000000011001100100010100100000001110011001001010011000101000101011011110011111000000000000000000000000000 +109.076 3.908796 +149.0154 0.471085 +158.9762 33.634454 +164.0386 0.244521 +172.9919 8.695844 +175.0311 1.042505 +176.0386 22.833486 +184.9918 7.28 +186.9702 0.231676 +188.0947 0.460075 +199.0076 4.178455 +200.9867 73.044967 +211.0075 6.377496 +229.018 4.224848 +255.0085 100 + +# SampleName = Diflufenican +# InChI = InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +# InChIKey = WYEHFWKAOXOVJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04469199996037787 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0813 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000010000000000000010000001010010000110000000110010110001000110011100000111010000111100101110101111011111000000000000000000000000000 +198.0552 0.106517 +233.0522 1.221242 +238.0478 0.112244 +246.0361 3.413524 +266.0422 100 +335.0628 1.230042 +355.0691 1.60157 +375.075 16.312008 +377.071 0.180894 + +# SampleName = Dimethoate +# InChI = InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +# InChIKey = MCWXGJITAZMZEV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0021260000266920542 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.0069 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000000000000000000000000100000100001001000000100011000000001010101011100011010000101000101000001101000010110001011111110010000000000000000000000000000 +88.0215 0.812385 +170.9698 6.298899 +173.9726 1.203764 +198.9646 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0697 7.401891 +168.0807 10.352633 +169.0884 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.0621 0.444227 +141.0699 2.674596 +142.0777 1.710947 +143.073 1.259786 +152.0621 0.49559 +153.0699 0.52483 +154.0652 3.950669 +167.073 4.797521 +168.0807 61.631846 +169.0885 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0387 0.274657 +92.0497 2.329478 +104.0497 0.678788 +105.0575 0.931929 +106.0654 0.754668 +107.0731 2.788201 +110.0603 2.199994 +170.968 100 +185.9915 11.089681 +198.9634 0.100899 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0386 14.80213 +81.0699 8.198758 +92.0495 92.574978 +93.0573 17.830819 +108.0683 15.537415 +109.076 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0574 1.449011 +108.0444 0.649656 +115.0543 0.631913 +117.0573 4.662722 +118.0651 0.533834 +128.0621 8.675865 +129.0699 2.494081 +130.0652 5.719034 +132.0809 0.691946 +139.0543 2.545663 +140.0621 1.513556 +141.0698 0.542743 +142.0651 0.42696 +143.073 2.806099 +145.0649 0.371554 +154.0652 1.096958 +155.0605 1.882663 +156.0808 21.556826 +157.076 0.503129 +157.0886 7.122045 +158.0839 1.780454 +166.0652 12.087952 +167.0729 14.811 +168.0683 0.561136 +168.0808 6.087146 +169.0761 4.152175 +169.0886 1.781907 +182.0839 3.723379 +183.0679 2.413476 +183.0916 36.281714 +184.0994 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.058 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 1.230519 +108.0444 5.018225 +108.0682 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.058 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 7.913654 +81.0573 11.682899 +93.0573 2.342015 +107.0603 6.881445 +108.0681 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.058 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +108.0443 6.856838 +108.0681 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +108.0444 8.208214 +108.0682 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +109.0449 13.797211 +139.0355 1.780316 +147.0354 0.705977 +159.0417 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +159.0417 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0573 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0386 1.911201 +79.0542 0.823513 +91.0542 100 +93.0573 41.28794 +107.0491 4.739655 +108.0807 63.704027 +119.0604 3.807973 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0541 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +139.0547 2.798445 +169.0883 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +153.0698 4.240809 +154.0778 4.136113 +168.0806 29.570955 +169.0882 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0496 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 +128.0261 25.062657 +139.0057 16.329152 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +83.0481 74.748787 +141.0698 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 2.944844 +92.0494 35.080427 +93.0573 6.596433 +128.0261 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0697 7.401891 +168.0807 10.352633 +169.0884 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 0.321436 +112.0556 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 111.0479 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +84.037 3.583893 +91.0416 1.534461 +111.0478 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 +128.0262 66.085708 +139.0057 11.432968 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +108.0807 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.058 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 2.047556 +81.0573 2.201772 +93.0573 0.963245 +107.0603 2.507898 +108.0681 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +77.0388 0.254117 +79.0544 1.058175 +104.0496 0.825028 +105.0575 3.229286 +106.0653 6.00194 +118.0653 0.3385 +120.081 2.605173 +121.0888 1.867855 +155.9571 0.49276 +183.9758 100 +184.9836 89.928651 +200.007 3.934455 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +167.0855 47.875586 +177.0698 100 +178.0776 34.198187 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +167.0855 51.536014 +177.0698 100 +178.0776 40.63689 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +83.0476 2.819388 +168.0806 8.92823 +169.0882 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +177.0698 0.179839 +193.0883 0.227544 +194.0962 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +153.0699 1.218433 +167.0855 0.660018 +177.0698 5.322606 +178.0776 0.838533 +181.0647 1.684644 +190.0658 0.108969 +193.0886 3.11821 +194.0962 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.062 0.354958 +153.0699 7.022822 +165.0699 0.264486 +166.0779 0.227311 +167.0855 7.259887 +177.0698 31.628111 +178.0776 8.309305 +179.0736 0.174628 +181.0647 9.728925 +193.0885 25.859965 +194.0962 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.0621 3.611825 +151.0542 0.390079 +152.0621 1.927564 +153.0699 17.965241 +165.0699 3.103297 +166.0778 1.253249 +167.0855 19.349075 +169.0646 0.688126 +176.062 11.831609 +177.0698 100 +178.0776 28.788022 +179.0603 0.596799 +181.0647 26.05782 +192.0808 0.36666 +193.0885 94.943045 +194.0962 72.420504 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.0621 3.733217 +151.0543 4.431351 +152.0621 6.036634 +153.0699 11.78665 +165.0699 8.312883 +166.0777 3.428451 +167.0855 14.342902 +169.0648 7.462099 +176.062 50.637245 +177.0698 88.868754 +178.0776 30.368007 +179.0603 3.516497 +179.0729 0.377073 +181.0647 17.830684 +192.0807 1.752888 +193.0885 100 +194.0962 18.154762 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0697 20.584317 +154.0776 14.564943 +167.0728 13.299697 +168.0806 100 +169.0883 94.476582 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +108.0808 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0495 7.387641 +115.0542 1.837787 +128.0621 6.886795 +129.07 7.577446 +141.07 2.943504 +143.0855 67.328667 +152.0619 1.977699 +153.0699 100 +154.0651 1.853093 +155.0729 24.20729 +170.0964 13.084842 +181.0759 5.581243 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +107.0731 1.081504 +130.9131 0.103809 +170.968 9.687508 +185.9914 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +105.0575 0.413586 +106.0653 0.416057 +107.0731 12.540063 +170.968 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 1.186644 +92.0495 100 +93.0573 19.265954 +110.0601 0.243785 +115.0542 0.284577 +128.062 1.660054 +129.0699 1.041301 +141.0699 0.348479 +142.0652 0.652141 +143.0855 12.787702 +152.062 0.315012 +153.0698 12.438797 +154.0651 0.643064 +155.0729 7.88186 +181.0759 0.380099 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0495 7.1341 +93.0573 1.279918 +143.0855 0.857924 +153.0699 0.734873 +155.073 0.458815 +169.089 0.114712 +170.0963 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 4.139614 +77.0386 0.434242 +92.0495 50.243523 +93.0573 100 +95.0491 0.172549 +105.0447 0.278215 +110.06 0.586828 +115.0542 1.02521 +128.0621 2.244847 +129.0699 0.227672 +130.0652 0.256777 +141.0698 0.149894 +142.0651 0.629244 +143.0732 0.154273 +143.0855 1.866409 +151.0545 0.133458 +152.062 4.993588 +153.0698 10.013817 +154.0651 0.591141 +154.0776 0.197264 +155.0729 1.532716 +168.0808 1.136569 +169.0648 0.24129 +169.0885 4.635294 +170.0963 69.126635 +179.0608 0.109548 +181.076 0.154925 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0541 28.447746 +93.0573 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 6.840193 +91.0541 6.775591 +106.065 20.997421 +107.049 100 +107.0728 53.896805 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +109.045 51.725682 +119.0294 0.580547 +139.0356 6.120823 +147.0355 5.881884 +159.0418 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 1.13605 +92.0495 22.887153 +93.0573 27.616512 +110.06 0.197875 +115.0542 0.179737 +128.0621 0.356685 +129.07 0.184779 +142.0652 0.290484 +143.0855 1.148608 +152.0621 0.456494 +153.0699 3.778527 +154.0652 0.166103 +155.073 0.632093 +168.0809 0.319256 +169.0887 1.604145 +170.0963 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 0.869958 +92.0494 100 +93.0572 18.62418 +115.0543 0.313896 +128.062 1.479653 +129.0698 1.137695 +141.0697 0.300165 +142.0652 0.612256 +143.0854 11.668351 +153.0698 11.573492 +154.0649 0.391862 +155.0728 7.342278 +181.0759 0.455343 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +67.0416 0.431286 +95.0604 100 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +127.0542 1.431964 +128.0495 0.326563 +145.0647 0.80052 +146.06 0.16169 +153.0573 0.190944 +154.0651 11.594436 +155.0603 2.015497 +170.06 0.270557 +179.0604 2.377897 +180.0681 0.386853 +181.0758 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 4.78284 +66.0464 0.19045 +77.0386 0.789197 +92.0495 31.163632 +93.0572 100 +94.0651 0.110919 +95.0491 0.404428 +103.0542 0.100511 +105.0447 0.346152 +110.06 0.291519 +115.0542 1.300091 +128.062 2.18062 +129.0698 0.12334 +130.065 0.241535 +141.0698 0.200243 +142.0651 0.247852 +143.073 0.206482 +143.0855 0.874668 +151.0541 0.150716 +152.062 7.681181 +153.0698 5.601049 +154.0651 0.838922 +155.0604 0.434258 +155.0729 0.902775 +167.0728 0.131458 +168.0807 1.521197 +169.0648 0.312334 +169.0885 3.832465 +170.0963 14.503043 +179.0604 0.202973 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +77.0387 3.899191 +89.0387 7.199334 +90.0465 7.779572 +91.0542 3.645143 +93.0574 15.157297 +102.0465 8.717006 +103.0543 15.967811 +104.0495 2.449113 +106.0652 6.094463 +113.0386 5.353817 +114.0465 2.935091 +115.0543 58.490968 +116.0495 6.33032 +116.0621 4.750634 +117.0574 52.12592 +127.0543 6.735887 +128.0496 8.811473 +128.0621 57.362945 +129.0448 3.456829 +129.07 20.843092 +130.0652 73.419435 +139.0543 75.893354 +140.0495 32.193804 +140.0621 4.660715 +141.0574 15.302201 +141.0699 7.271062 +142.0652 4.132155 +143.073 5.991314 +145.0649 5.789357 +152.0623 4.024458 +154.0652 35.283101 +155.0604 23.528269 +155.0731 8.420169 +156.0808 100 +165.0575 2.861295 +166.0652 35.903234 +167.073 52.874214 +168.0682 8.427611 +180.0555 2.459035 +181.0761 18.870448 +182.0839 29.611983 +183.0917 7.263207 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.058 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 55.775043 +81.0573 44.368292 +91.0417 6.320589 +93.0573 4.419109 +107.0603 68.910547 +108.0682 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.058 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 100 +81.0574 3.899547 +107.0604 22.527476 +108.0681 4.662867 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 4.69957 +66.0464 10.457417 +77.0386 0.767858 +79.0543 7.005544 +80.0495 2.156449 +91.0543 0.73745 +92.0495 21.998602 +96.0445 0.708185 +105.0448 0.910523 +106.0652 74.84023 +107.073 100 +110.06 5.870676 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.058 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 100 +81.0573 18.757666 +93.0572 4.098314 +107.0603 57.191622 +108.0682 23.527462 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 7.889795 +66.0464 3.663063 +77.0386 1.056939 +92.0495 10.75405 +93.0573 100 +95.0491 0.738719 +103.0542 0.223124 +105.0447 0.537446 +115.0542 2.010159 +127.0542 0.164312 +128.062 1.888901 +130.0651 0.252788 +141.0698 0.303949 +143.0729 0.204016 +145.0648 0.133241 +151.0541 0.256067 +152.0619 10.203396 +153.0698 0.718913 +154.065 1.251987 +155.0602 0.683844 +155.0728 0.224774 +167.0728 0.933475 +168.0806 2.565995 +169.0646 0.648907 +169.0885 1.5094 +170.0964 0.300437 +179.0603 0.254428 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.058 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 17.656366 +81.0573 23.780532 +91.0418 1.813125 +93.0572 3.229935 +107.0604 27.296875 +108.0682 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0386 88.787074 +92.0495 100 +93.0573 18.087035 +108.0682 38.291672 +109.0759 23.869965 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0574 8.836706 +103.0543 2.224967 +106.0652 3.585634 +115.0543 11.399081 +116.062 1.861613 +117.0573 29.625916 +128.0621 27.847187 +129.07 12.566038 +130.0652 39.484825 +132.0808 1.671895 +139.0543 31.896317 +140.0495 7.21588 +140.0621 3.635412 +141.0573 4.370571 +141.0699 3.538439 +142.0651 4.131662 +143.073 8.51409 +145.0649 2.318065 +152.0621 1.801739 +154.0652 9.151925 +155.0604 8.696178 +155.0731 3.142566 +156.0808 100 +157.0761 1.830737 +157.0886 4.612885 +158.0839 3.167572 +166.0652 39.194612 +167.0729 53.952862 +168.0682 10.039235 +168.0808 8.079945 +169.076 4.000291 +169.0886 1.496264 +170.06 3.007438 +180.0555 1.444021 +181.076 3.595026 +182.0839 36.086796 +183.0679 4.2925 +183.0916 42.854325 +184.0756 1.841186 +184.0994 31.203069 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0544 0.243429 +127.0543 0.546357 +128.0621 4.194626 +139.0541 0.267134 +141.0699 0.891723 +145.065 0.476578 +150.0465 1.195706 +151.0543 16.22526 +152.0621 10.627698 +153.0699 2.176081 +155.0604 2.803446 +165.0699 36.330532 +166.0777 8.290549 +167.0729 0.812683 +167.0856 1.027574 +169.0648 29.876093 +175.0548 0.352693 +176.062 100 +177.0698 18.282078 +178.0776 21.314069 +179.0603 15.750632 +181.0647 1.642991 +191.073 1.547925 +192.0807 8.289073 +193.0885 48.309345 +194.0963 0.330991 +203.0602 0.465437 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0386 100 +92.0496 22.506612 +108.0683 24.543726 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +77.0387 9.108518 +89.0387 27.212445 +90.0465 13.620757 +91.0542 4.399419 +93.0574 10.333424 +102.0465 8.199047 +103.0543 26.85211 +104.0497 5.332777 +106.0653 5.810824 +113.0386 13.436848 +114.0465 5.955591 +115.0543 71.922407 +116.0496 10.532875 +117.0574 34.648516 +127.0543 11.488682 +128.0496 4.965247 +128.0622 62.344764 +129.0448 5.237801 +129.07 12.571124 +130.0652 62.573571 +139.0543 100 +140.0496 39.841131 +140.0622 6.210013 +141.0574 12.774604 +141.07 3.275244 +145.0649 3.897771 +154.0652 47.682146 +155.0605 33.090328 +155.0731 4.441438 +156.0809 18.143069 +165.0573 5.347743 +166.0652 25.097639 +167.073 15.518556 +181.0761 23.105726 +182.0838 5.816868 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 71.411288 +139.0541 100 +167.0728 30.303508 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +83.0293 0.601366 +89.0387 0.66635 +90.0465 1.405689 +99.023 0.988868 +109.0449 100 +119.0293 2.119648 +123.0355 0.612148 +133.0262 1.697477 +139.0355 9.52249 +147.0355 13.290182 +158.0339 0.591952 +159.0418 59.425905 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 3.801127 +67.0542 8.494739 +79.0542 0.231188 +92.0495 2.177676 +93.0573 3.182976 +107.073 3.980623 +108.0807 100 +110.06 4.265534 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 71.411288 +139.0541 100 +167.0728 30.303508 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +65.0387 3.214493 +75.0231 2.264246 +76.0309 6.866382 +77.0387 9.746701 +78.0466 4.67083 +79.0544 7.105302 +91.0418 1.769263 +94.0414 1.121318 +95.0493 6.44951 +104.0496 54.465352 +105.0448 4.69739 +105.0574 53.16922 +106.0653 4.867858 +120.081 2.547413 +154.9493 2.215895 +155.9568 0.711931 +172.9598 4.088199 +182.9554 24.153488 +183.9758 100 +184.9836 7.636383 + +# SampleName = 4,7-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H +# InChIKey = DATYUTWESAKQQM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0386 2.75483 +95.0492 2.078212 +103.0543 1.491836 +105.0448 1.162204 +119.0492 0.388838 +125.0386 1.027329 +126.0465 5.385797 +127.0543 36.599631 +128.0495 12.457653 +129.0447 3.963216 +143.0492 0.309179 +145.0648 15.409896 +146.06 2.823016 +152.0495 3.569121 +153.0448 0.634642 +153.0573 8.055551 +154.0651 76.570667 +155.0603 43.530483 +156.0573 0.276199 +170.06 6.014221 +179.0603 18.508381 +180.0556 1.203094 +180.0682 2.89922 +181.0759 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 52.665519 +139.0541 48.686624 +141.0696 32.975283 +167.0728 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 22.401637 +66.0464 40.406319 +67.0417 1.525942 +77.0386 4.30235 +78.0339 3.994644 +89.0386 1.251067 +92.0494 31.103708 +93.0573 100 +95.0491 1.710542 +102.0463 2.158351 +105.0447 2.041859 +115.0542 4.036014 +126.0464 3.084755 +127.0542 0.981885 +128.062 2.925371 +141.0698 0.628801 +145.0646 0.551954 +150.0463 2.681563 +151.0541 1.451862 +152.0619 10.47619 +154.0651 0.665801 +155.0603 1.856137 +166.065 1.109762 +167.0728 4.710914 +168.0806 0.452219 +169.0647 2.806273 +179.0602 1.906005 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +75.023 0.26957 +77.0387 0.82191 +91.0543 0.199466 +95.0492 0.893373 +99.023 0.332257 +102.0464 0.753928 +105.0447 0.316861 +115.0542 3.030528 +125.0386 1.188711 +126.0464 1.675082 +127.0543 3.197228 +128.0621 4.144258 +129.0447 0.588643 +139.0542 2.132096 +140.0495 0.230764 +140.0621 0.407274 +141.0699 2.120563 +143.0491 0.338331 +145.0648 1.268715 +149.0386 0.25704 +150.0464 27.016174 +151.0542 18.401169 +152.062 15.025654 +153.0698 0.683716 +155.0604 6.909351 +163.0543 0.557327 +164.062 1.182708 +165.0698 73.715469 +166.0651 0.72642 +166.0776 3.219133 +167.0728 0.814784 +168.0569 0.845248 +169.0647 29.858243 +174.0464 1.38348 +175.0542 2.697039 +176.062 100 +177.0572 0.55934 +177.0697 5.262013 +178.0776 9.902833 +179.0602 15.356043 +190.0651 1.183688 +191.0728 3.789697 +192.0806 3.773432 +193.0647 2.518988 +193.0884 9.219824 +203.0602 2.211755 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0386 22.413998 +79.0542 14.484891 +91.0542 27.386786 +95.0491 11.117139 +105.0447 13.300328 +106.065 100 +107.0491 37.714405 +107.0729 10.446302 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.0621 4.150163 +141.0699 0.735962 +151.0542 12.704558 +152.062 10.318464 +153.0699 5.22469 +155.0604 0.971453 +165.0699 20.780351 +166.0776 9.411163 +167.0729 0.774352 +167.0855 4.968613 +169.0648 24.375011 +176.062 100 +177.0698 53.726424 +178.0776 32.664765 +179.0603 12.104811 +181.0647 8.792185 +192.0807 6.183444 +193.0884 91.160524 +194.0962 3.146634 +203.0598 0.343307 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +75.023 2.974891 +77.0387 7.556877 +87.0226 0.302764 +87.0232 0.305758 +91.0543 0.619269 +95.0492 4.035433 +99.023 2.648361 +102.0464 9.027787 +105.0447 3.907297 +115.0543 15.813866 +125.0386 4.853444 +126.0464 14.242756 +127.0543 4.677533 +128.0621 5.24328 +129.0448 3.510883 +139.0542 12.251707 +140.0496 1.105081 +140.0621 0.497361 +141.0699 1.180338 +143.0491 0.693804 +145.0648 1.071289 +149.0386 2.276222 +150.0464 92.149957 +151.0542 12.605827 +152.062 16.140397 +153.0699 0.268972 +155.0604 6.669331 +163.0542 5.666722 +164.062 10.972159 +165.0699 100 +166.0651 0.779379 +166.0776 0.589086 +167.0729 0.511798 +168.0569 5.402188 +169.0647 21.317644 +174.0464 11.518444 +175.0542 9.431178 +176.062 76.968833 +177.0572 1.590171 +177.0697 2.488544 +178.0776 1.756404 +179.0603 11.120587 +190.0651 3.235068 +191.0728 3.643137 +192.0807 0.85632 +193.0647 7.276917 +193.0884 1.324488 +203.0602 6.323445 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 3.620977 +74.0151 9.137276 +75.0229 100 +83.0291 2.599089 +95.0291 5.021358 +111.0478 5.499384 +123.0353 14.410397 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0541 22.026749 +141.0697 31.745513 +153.0698 33.957849 +167.0727 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 10.797667 +66.0464 16.064035 +67.0416 0.291825 +77.0386 1.910482 +78.0338 0.672255 +89.0386 0.561665 +92.0495 12.699252 +93.0573 100 +95.0491 1.285551 +102.0464 0.267837 +105.0447 0.785383 +115.0542 2.578097 +126.0463 0.389194 +127.0542 0.569828 +128.0493 0.226706 +128.062 1.648939 +130.0653 0.252597 +141.0698 0.628053 +143.0728 0.224886 +150.0463 0.341353 +151.0542 0.639504 +152.0619 9.992169 +153.07 0.273897 +154.065 1.106487 +155.0602 1.249762 +166.0654 0.190766 +167.0728 2.383592 +168.0806 1.404739 +169.0647 0.828634 +169.0883 0.386574 +179.0602 0.794814 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0034119999980930515 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0557 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 9.446137 +75.0229 11.427764 +83.0291 1.786926 +84.037 6.101724 +85.0448 3.350761 +92.0494 43.654179 +95.0291 7.368719 +111.0478 16.69275 +112.0556 70.653925 +123.0353 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 84.325791 +77.0386 27.302893 +79.0542 30.033318 +80.0495 12.024614 +89.0386 8.195337 +92.0495 36.485571 +95.0492 24.063222 +96.0444 8.77772 +105.0447 14.708989 +106.0651 100 +107.073 13.509463 +110.0602 6.789042 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0698 22.224242 +167.0729 45.836363 +168.0805 100 +169.0883 18.317223 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0385 83.402471 +106.0651 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 52.665519 +139.0541 48.686624 +141.0696 32.975283 +167.0728 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +65.0387 0.739779 +76.0309 0.340949 +77.0387 1.894013 +78.0465 0.725987 +79.0418 0.300225 +79.0544 3.168281 +91.0417 0.333449 +91.0544 0.414316 +95.0493 1.019224 +96.0446 0.409138 +104.0496 10.442179 +105.0449 1.34283 +105.0574 22.318526 +106.0653 5.773515 +120.0809 1.873163 +155.9572 0.673632 +172.9598 0.649207 +182.9554 3.685543 +183.9757 100 +184.9835 17.898683 +200.007 0.298832 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0385 51.091586 +79.0542 22.508955 +91.0542 29.067384 +95.0491 31.49828 +105.0447 24.171731 +106.065 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +169.0506 0.254418 +191.0729 0.485597 +192.0809 13.311921 +193.0885 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +137.1326 0.982458 +154.1592 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +191.073 0.247212 +192.0808 4.361481 +193.0885 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +89.0387 5.738781 +90.0465 19.203869 +91.0544 0.895328 +115.0417 1.7839 +115.0544 0.713592 +116.0497 0.364937 +133.0524 2.014288 +152.0622 0.870412 +165.07 69.653619 +166.0652 0.737106 +166.0778 13.054366 +167.0731 6.928378 +176.0624 0.603002 +178.0653 1.381687 +178.0778 0.595865 +190.0653 1.199664 +191.073 13.145139 +192.0808 59.215778 +193.0886 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +178.0776 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +165.07 3.184608 +166.0779 2.272331 +178.0775 1.966772 +192.0808 2.581235 +193.0886 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +89.0386 0.380426 +90.0465 4.426488 +115.0417 0.285972 +133.0523 0.463953 +165.0699 12.964829 +166.0778 4.269253 +167.073 2.083614 +178.0653 0.203189 +191.073 2.280621 +192.0808 23.889634 +193.0885 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +178.0776 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +165.0698 100 +166.0776 84.967737 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +119.0354 0.369947 +136.0619 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +67.0541 0.260842 +71.0855 0.194925 +79.0542 0.143747 +81.0699 5.791287 +95.0855 5.345436 +109.1011 0.188766 +137.1324 26.93034 +154.1588 100 +171.1854 69.480969 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +137.1324 2.008069 +154.1588 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0532 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0496 9.779382 +105.0449 13.268709 +106.0527 29.495175 +132.0558 4.453144 +133.0636 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0574 5.032284 +108.0809 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.058 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +108.0444 8.208214 +108.0682 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +104.0496 0.400778 +105.0575 1.001541 +106.0653 0.421759 +107.0731 4.563068 +110.0602 0.347729 +170.968 100 +185.9915 34.86337 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +136.0619 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 0.83338 +92.0495 57.613821 +93.0573 11.554362 +128.062 0.684268 +129.0698 0.697523 +141.0699 0.135453 +142.0651 0.317585 +143.0855 6.467868 +152.0619 0.198943 +153.0698 7.391379 +154.0651 0.264623 +155.0729 4.289548 +170.0963 100 +181.0759 0.284433 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0495 0.165916 +169.0886 0.166093 +170.0963 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0574 22.272869 +107.0731 0.234294 +108.0808 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0543 0.374954 +93.0574 72.388373 +106.0654 0.304327 +108.0809 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0544 0.693935 +92.0496 0.183075 +93.0574 100 +106.0652 0.576335 +107.0732 0.191128 +108.0809 18.062017 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +105.0575 0.474614 +107.0731 4.441833 +130.9124 0.251898 +130.936 0.183594 +170.968 67.928315 +185.9914 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +194.0964 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +67.0291 0.978207 +92.0245 2.164911 +94.0401 7.302478 +109.051 6.860738 +119.0354 66.723967 +136.0619 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +108.0445 0.46926 +115.0543 0.267862 +117.0573 0.729967 +128.0621 3.332275 +129.0699 1.269684 +130.0652 1.131589 +139.0542 0.253147 +140.062 0.386586 +143.073 0.72089 +155.0604 0.590718 +156.0808 7.30802 +157.0886 2.129695 +158.0838 0.510565 +166.0651 2.479931 +167.0729 3.577669 +168.0807 1.652405 +169.076 0.722043 +169.0886 0.899415 +182.084 0.270553 +183.0678 0.5706 +183.0916 11.369279 +184.0994 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +194.0963 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +94.0401 2.330993 +109.051 1.625191 +119.0353 18.184223 +136.0619 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0714 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0387 0.299945 +90.0465 1.287532 +139.0544 0.335516 +165.07 15.757675 +166.0653 2.562716 +166.0778 2.156793 +167.073 13.744754 +178.0651 0.602212 +178.0779 0.401749 +179.0729 0.377849 +190.0652 1.496667 +191.073 27.118098 +192.0808 100 +193.0886 72.63502 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +90.0465 0.322586 +165.07 4.605055 +166.0653 0.730019 +166.0778 0.775348 +167.073 5.464142 +177.0569 0.217648 +178.0653 0.434409 +190.0653 0.310811 +191.073 7.259666 +192.0808 47.250436 +193.0885 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.0697 38.899596 +167.073 100 +179.0731 30.786406 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +191.0729 0.485597 +192.0809 13.311921 +193.0885 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.07 0.881374 +166.078 0.193107 +167.0731 1.97049 +190.0652 0.358862 +191.0731 2.294665 +192.0808 6.477829 +193.0885 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +107.0731 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 100 +166.0777 46.483227 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 100 +166.0776 36.586078 +178.0775 15.688377 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 100 +166.0777 81.851363 +193.0885 72.34374 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 3.449197 +91.0543 0.47028 +92.0495 9.661513 +93.0573 19.573407 +103.0542 1.0757 +104.0496 0.806679 +110.0601 4.643419 +115.0543 2.37039 +128.0621 16.673593 +129.07 1.681969 +130.0651 0.462806 +141.0699 1.276959 +142.0778 0.668814 +143.0729 1.372738 +143.0856 5.968443 +145.0648 0.643814 +151.0543 3.472174 +152.0621 100 +153.0699 73.254842 +154.0652 2.972616 +154.0777 2.5492 +155.0604 5.111881 +155.0729 3.94134 +167.073 0.50079 +168.0808 4.144944 +169.0648 6.273513 +169.0886 25.973062 +170.0964 44.353185 +179.0604 4.337294 +181.076 1.358348 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0698 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +107.0731 12.430939 +170.968 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 100 +166.0777 19.722445 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0702 0.167906 +192.0809 0.481907 +193.0885 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +104.0495 0.128152 +131.0602 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.07 0.992822 +192.0809 0.785203 +193.0884 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +105.0576 0.290999 +107.0731 12.468714 +170.968 100 +185.9916 0.232159 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +105.0574 0.377753 +106.0654 0.323296 +107.0731 12.344327 +130.9133 0.201654 +170.9679 100 +185.9914 10.712684 +198.9632 0.250462 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0544 0.234149 +141.0699 1.297022 +152.0622 1.163471 +153.0699 1.981116 +164.0619 0.215089 +165.0699 66.562968 +166.0777 19.030771 +167.0729 2.309107 +169.0498 0.313487 +169.0516 0.285395 +176.062 8.852848 +178.0651 3.038746 +178.0776 0.626342 +190.065 0.356581 +191.0729 5.137337 +192.0807 24.977773 +193.0885 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +104.0495 1.749251 +131.0602 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +120.0809 0.145196 +121.0888 4.596312 +183.9758 0.620174 +184.9836 59.354767 +200.007 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0541 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0542 100 +230.1168 0.187025 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +120.081 0.418153 +121.0888 14.321354 +183.9756 0.960633 +184.9836 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +67.0543 7.58309 +69.0699 2.990701 +79.0543 3.324457 +81.07 76.607725 +93.0699 1.346064 +95.0856 100 +109.1012 4.532578 +137.1326 27.930192 +154.1591 29.658055 +169.0504 1.245124 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0541 65.450483 +230.1166 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +167.0857 1.092191 +193.0888 0.174827 +194.0964 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +67.0543 1.674792 +69.07 4.319253 +72.0445 1.141401 +81.07 77.354777 +95.0857 93.46445 +109.1013 4.786385 +137.1326 79.54907 +154.1592 100 +171.1858 3.551558 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0541 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +106.065 0.208479 +121.0888 12.935339 +130.9131 0.194352 +183.9757 0.730889 +184.9836 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +89.0387 1.395431 +90.0466 0.661325 +91.0544 17.654386 +116.0497 17.590432 +117.0575 21.59801 +128.0622 0.496729 +134.0602 10.83873 +141.0701 0.498607 +144.0557 0.516857 +152.0622 29.940948 +153.0699 0.413148 +165.0701 27.478058 +166.0779 12.009743 +167.0857 79.513463 +169.0648 0.731414 +176.0623 1.46192 +177.0701 4.605168 +178.0779 2.726594 +179.0607 0.609298 +179.073 1.93874 +191.0733 0.477102 +192.0809 3.099767 +193.0887 100 +194.0965 90.939797 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +79.0058 0.444499 +132.0323 0.823358 +146.0228 0.86171 +174.0541 100 +230.1165 9.167862 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0244 69.146076 +71.0604 13.768593 +79.0058 40.435534 +96.0557 59.433826 +104.0011 100 +132.0323 34.029049 +138.0775 10.263954 +146.0229 41.920574 +174.0541 39.730217 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +81.07 4.009904 +95.0857 4.04283 +137.1326 25.662673 +154.1592 100 +171.1857 70.823822 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +95.0857 0.316891 +137.1326 3.132481 +154.1591 30.185252 +171.1856 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +165.07 3.184608 +166.0779 2.272331 +178.0775 1.966772 +192.0808 2.581235 +193.0886 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +89.0711 0.235451 +137.1327 1.388166 +154.1592 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0387 2.587789 +92.0496 10.216731 +104.0497 0.812118 +105.0575 0.667962 +106.0653 1.755967 +107.0731 2.215598 +110.0602 10.107706 +170.968 100 +185.9914 3.878493 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0532 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +105.0448 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +102.0465 1.574458 +115.0543 45.904791 +126.0465 7.346572 +128.0622 1.481016 +139.0543 46.304716 +140.0495 3.88538 +140.0622 1.366179 +150.0465 14.397561 +151.0543 1.616906 +152.0621 5.625269 +155.0604 1.01157 +163.0543 43.20536 +164.0621 32.969834 +165.0699 100 +168.057 15.262916 +169.0649 2.529297 +174.0465 3.683009 +175.0547 0.720518 +176.0621 5.108557 +177.0574 1.888397 +179.0605 1.523578 +190.0651 9.151509 +191.0729 2.382337 +193.0649 1.125719 +203.0604 0.864954 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0543 1.51848 +128.0622 0.495458 +139.0543 1.651527 +140.0621 0.536549 +141.07 2.272759 +150.0465 0.636914 +152.0621 3.475168 +153.0573 0.175652 +153.0699 1.0404 +155.0605 0.177445 +163.0545 0.441581 +164.0622 1.722354 +165.0699 100 +166.0651 1.146623 +166.0777 4.091595 +167.073 0.930062 +168.0569 0.600201 +169.0648 0.759676 +175.0542 0.274783 +176.062 11.032453 +177.0573 1.025063 +178.0651 1.285216 +178.0776 0.400458 +179.0604 0.464587 +190.065 1.979019 +191.0729 8.383114 +192.0807 6.485553 +193.0885 7.314525 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0541 22.026749 +141.0697 31.745513 +153.0698 33.957849 +167.0727 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +63.023 7.037685 +64.0308 1.282128 +87.0231 2.265656 +88.0309 2.035066 +89.0387 63.095363 +90.0465 3.044483 +91.0543 4.134855 +114.0339 2.439906 +115.0543 52.635451 +126.0465 6.937548 +139.0544 64.926064 +140.0496 10.926256 +140.0622 1.574825 +150.0466 9.755466 +151.0541 1.197887 +152.0622 4.703617 +153.0574 1.174211 +163.0543 85.745014 +164.0496 5.879504 +164.0621 42.524576 +165.0699 100 +166.0652 3.564484 +168.057 17.233673 +169.0648 1.099762 +176.0622 0.900897 +177.0574 3.734442 +189.0574 4.218292 +190.0651 38.429293 +191.073 17.06224 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0574 6.97147 +103.0543 1.432766 +106.0652 1.486398 +108.0445 1.92612 +115.0543 7.973171 +117.0574 23.039224 +118.0652 1.309981 +128.0622 22.641521 +129.07 9.069045 +130.0652 26.723283 +132.0809 1.433822 +139.0543 15.701513 +140.0496 3.340094 +140.0621 4.535631 +141.07 2.956221 +142.0652 4.350557 +143.073 10.469294 +154.0652 5.951822 +155.0604 6.305922 +155.0729 2.194071 +156.0808 89.396414 +157.0887 13.468801 +158.084 5.861132 +166.0652 41.493936 +167.073 50.536799 +168.0683 5.891749 +168.0808 12.341465 +169.0761 11.315587 +169.0887 2.862575 +170.0601 1.835537 +182.0839 23.00164 +183.068 5.908008 +183.0917 83.296575 +184.0995 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0387 7.923311 +90.0465 1.177806 +102.0464 0.933016 +115.0543 9.338397 +116.0496 1.17369 +128.0496 3.48576 +129.0446 1.385769 +139.0543 21.057751 +140.0495 10.904256 +140.0621 1.652582 +150.0464 2.086777 +152.0622 3.468358 +163.0542 16.540336 +164.0495 2.551444 +164.062 14.00189 +165.0699 46.585402 +166.0651 20.591929 +167.0729 5.374683 +168.057 5.720277 +169.0648 2.174439 +177.0573 4.269664 +178.0651 1.526072 +179.073 1.41588 +189.0572 1.51228 +190.0651 45.926926 +191.0728 100 +192.0807 11.349354 +193.0885 1.517334 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0532 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +79.0418 10.94231 +91.0543 9.252542 +92.0496 16.593364 +105.0448 57.963751 +106.0526 84.511731 +133.0636 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +66.0465 0.580459 +89.0387 14.157059 +90.0465 20.812232 +91.0543 0.963314 +114.0339 0.456332 +115.0417 2.726478 +115.0543 1.157689 +116.0496 0.885457 +133.0523 1.077024 +139.0545 0.421011 +140.0621 0.652672 +152.0621 1.369781 +164.0621 0.684932 +165.07 100 +166.0652 1.68469 +166.0777 6.594977 +167.073 6.568108 +168.057 0.482724 +169.0649 0.383444 +176.0623 0.954441 +177.0574 0.911063 +178.0652 1.470464 +178.0777 0.733393 +179.0606 0.384174 +190.0652 3.046581 +191.073 25.428416 +192.0808 43.852412 +193.0886 30.988484 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0244 86.959994 +79.0059 27.6008 +96.0557 10.058497 +104.0011 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +63.023 0.678446 +64.0308 0.600336 +87.023 0.324931 +88.0309 0.67191 +89.0387 29.49172 +90.0465 4.480805 +91.0543 1.752033 +114.0339 1.478516 +115.0417 1.126251 +115.0543 11.440455 +116.0495 0.978687 +117.0575 0.57672 +126.0465 0.9917 +139.0543 12.81068 +140.0496 2.34653 +140.0622 0.945107 +150.0464 0.942173 +151.0544 0.582675 +152.0621 3.78037 +153.0576 0.469155 +154.0651 0.398278 +163.0543 8.764026 +164.0496 0.996813 +164.0621 15.279415 +165.0699 100 +166.0651 3.015332 +167.0729 0.806606 +168.057 6.148076 +169.0648 0.816308 +176.062 0.956349 +177.0573 3.228922 +178.0652 0.427297 +179.0604 0.415184 +189.0573 0.535297 +190.0651 13.826722 +191.0729 24.513409 +192.0807 2.353037 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0532 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +79.0418 32.521835 +105.0448 100 +106.0526 17.710653 +118.0526 20.522435 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0532 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +79.0418 30.862338 +91.0543 13.858609 +92.0496 35.558902 +105.0448 100 +106.0526 87.821126 +118.0527 12.923121 +132.0557 20.58711 +133.0635 51.236693 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0388 1.347601 +115.0543 1.269786 +117.0574 2.860879 +152.0621 10.287448 +165.0699 9.419724 +166.0652 2.09315 +167.073 14.341524 +176.0622 2.64937 +178.0651 18.436038 +178.0778 1.837893 +179.073 58.292149 +191.0729 6.453336 +192.0807 50.546111 +193.0885 100 +194.0964 27.35199 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 14.122252 +66.0464 8.617989 +77.0387 1.93336 +79.0543 13.919198 +80.0496 2.561501 +89.0386 1.536931 +91.0543 1.039586 +92.0495 29.944015 +95.0491 0.862599 +96.0444 2.070939 +105.0447 1.474353 +106.0651 100 +107.0729 67.450656 +110.0601 6.518162 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0574 8.836706 +103.0543 2.224967 +106.0652 3.585634 +115.0543 11.399081 +116.062 1.861613 +117.0573 29.625916 +128.0621 27.847187 +129.07 12.566038 +130.0652 39.484825 +132.0808 1.671895 +139.0543 31.896317 +140.0495 7.21588 +140.0621 3.635412 +141.0573 4.370571 +141.0699 3.538439 +142.0651 4.131662 +143.073 8.51409 +145.0649 2.318065 +152.0621 1.801739 +154.0652 9.151925 +155.0604 8.696178 +155.0731 3.142566 +156.0808 100 +157.0761 1.830737 +157.0886 4.612885 +158.0839 3.167572 +166.0652 39.194612 +167.0729 53.952862 +168.0682 10.039235 +168.0808 8.079945 +169.076 4.000291 +169.0886 1.496264 +170.06 3.007438 +180.0555 1.444021 +181.076 3.595026 +182.0839 36.086796 +183.0679 4.2925 +183.0916 42.854325 +184.0756 1.841186 +184.0994 31.203069 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0386 4.039605 +66.0465 31.701335 +77.0388 1.287425 +78.034 3.161148 +92.0496 22.234012 +93.0574 100 +105.0449 0.528378 +106.0652 0.852513 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.04 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +65.0387 100 +76.0309 3.254798 +92.0496 73.337219 +104.0497 1.208706 +106.0653 5.086925 +110.0602 33.618992 +130.9127 0.877335 +130.9365 0.846938 +170.968 69.905615 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0543 1.51848 +128.0622 0.495458 +139.0543 1.651527 +140.0621 0.536549 +141.07 2.272759 +150.0465 0.636914 +152.0621 3.475168 +153.0573 0.175652 +153.0699 1.0404 +155.0605 0.177445 +163.0545 0.441581 +164.0622 1.722354 +165.0699 100 +166.0651 1.146623 +166.0777 4.091595 +167.073 0.930062 +168.0569 0.600201 +169.0648 0.759676 +175.0542 0.274783 +176.062 11.032453 +177.0573 1.025063 +178.0651 1.285216 +178.0776 0.400458 +179.0604 0.464587 +190.065 1.979019 +191.0729 8.383114 +192.0807 6.485553 +193.0885 7.314525 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +67.0543 100 +79.0544 84.764618 +91.0543 60.493827 +115.0542 87.310632 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 0.340627 +128.0622 0.356502 +139.0544 0.853885 +140.0623 0.552909 +141.07 2.947555 +152.0622 3.519553 +153.07 2.424851 +164.0621 0.636988 +165.0699 100 +166.0652 1.349939 +166.0777 12.092847 +167.073 1.631646 +168.0572 0.325273 +169.0528 0.254375 +169.0648 0.430992 +176.0621 12.60052 +177.0574 0.640867 +178.0651 2.566127 +178.0778 0.557147 +179.0605 0.418529 +190.0651 0.901079 +191.073 8.178757 +192.0807 16.736302 +193.0885 32.915726 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +93.0573 0.725303 +102.0465 0.476085 +115.0542 4.333069 +116.062 0.994258 +127.0543 0.738499 +128.0495 0.835502 +128.0621 4.268485 +130.0652 2.0531 +141.0698 30.34203 +142.0777 4.225663 +143.0729 5.142215 +145.0648 0.482408 +151.0542 1.925882 +152.062 3.601003 +153.0573 0.741182 +153.07 1.736543 +154.0651 11.889345 +155.0604 2.761568 +166.0651 1.075971 +167.0729 66.267294 +168.0806 100 +169.0647 4.514431 +169.0884 36.897468 +179.0603 1.692544 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.04 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 14.122252 +66.0464 8.617989 +77.0387 1.93336 +79.0543 13.919198 +80.0496 2.561501 +89.0386 1.536931 +91.0543 1.039586 +92.0495 29.944015 +95.0491 0.862599 +96.0444 2.070939 +105.0447 1.474353 +106.0651 100 +107.0729 67.450656 +110.0601 6.518162 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +67.0543 29.674472 +69.07 3.472154 +79.0543 15.641001 +81.07 82.014697 +91.0543 3.162335 +93.07 8.569775 +95.0856 100 +109.1012 3.487102 +137.1326 2.794084 +154.1592 2.672059 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +65.0386 0.639946 +89.0387 5.549175 +90.0466 5.160218 +91.0544 18.259069 +116.0497 19.219689 +117.0575 34.36863 +128.0622 1.454089 +134.0602 7.587523 +141.07 1.642956 +151.0546 1.108133 +152.0622 40.835973 +153.0702 0.334489 +165.0701 45.871246 +166.0779 15.283432 +167.0732 3.093051 +167.0857 34.973169 +169.065 2.0317 +176.0622 3.516286 +177.07 1.749756 +178.0656 0.474043 +178.0779 1.890682 +179.0606 0.886879 +179.0731 2.419833 +191.0729 0.505363 +192.0809 9.632428 +193.0887 100 +194.0965 23.658535 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.04 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0386 96.280375 +67.0545 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +67.0543 12.019646 +69.0699 4.420957 +79.0543 5.414845 +81.07 77.842098 +93.07 3.328358 +95.0856 100 +109.1013 2.202654 +128.0621 1.825563 +137.1326 8.500937 +154.1592 4.831001 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +63.023 2.517037 +65.0387 4.110663 +66.0465 1.292327 +89.0387 89.774502 +90.0465 42.359938 +91.0543 4.399303 +115.0417 1.179507 +115.0544 23.444483 +116.0496 3.885917 +117.0575 21.361374 +128.0623 7.171916 +139.0544 14.820058 +141.07 1.16789 +150.0466 6.33206 +151.0545 3.45884 +152.0622 29.638999 +155.0606 1.426892 +164.0623 13.318698 +165.07 100 +166.0653 2.59925 +167.0731 1.201997 +168.0572 4.952753 +169.065 5.635555 +176.0623 3.044348 +179.0606 3.481553 +190.0653 4.651752 +191.0731 9.164545 +192.0809 3.948024 +193.0884 1.225007 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0574 6.97147 +103.0543 1.432766 +106.0652 1.486398 +108.0445 1.92612 +115.0543 7.973171 +117.0574 23.039224 +118.0652 1.309981 +128.0622 22.641521 +129.07 9.069045 +130.0652 26.723283 +132.0809 1.433822 +139.0543 15.701513 +140.0496 3.340094 +140.0621 4.535631 +141.07 2.956221 +142.0652 4.350557 +143.073 10.469294 +154.0652 5.951822 +155.0604 6.305922 +155.0729 2.194071 +156.0808 89.396414 +157.0887 13.468801 +158.084 5.861132 +166.0652 41.493936 +167.073 50.536799 +168.0683 5.891749 +168.0808 12.341465 +169.0761 11.315587 +169.0887 2.862575 +170.0601 1.835537 +182.0839 23.00164 +183.068 5.908008 +183.0917 83.296575 +184.0995 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +77.0387 3.899191 +89.0387 7.199334 +90.0465 7.779572 +91.0542 3.645143 +93.0574 15.157297 +102.0465 8.717006 +103.0543 15.967811 +104.0495 2.449113 +106.0652 6.094463 +113.0386 5.353817 +114.0465 2.935091 +115.0543 58.490968 +116.0495 6.33032 +116.0621 4.750634 +117.0574 52.12592 +127.0543 6.735887 +128.0496 8.811473 +128.0621 57.362945 +129.0448 3.456829 +129.07 20.843092 +130.0652 73.419435 +139.0543 75.893354 +140.0495 32.193804 +140.0621 4.660715 +141.0574 15.302201 +141.0699 7.271062 +142.0652 4.132155 +143.073 5.991314 +145.0649 5.789357 +152.0623 4.024458 +154.0652 35.283101 +155.0604 23.528269 +155.0731 8.420169 +156.0808 100 +165.0575 2.861295 +166.0652 35.903234 +167.073 52.874214 +168.0682 8.427611 +180.0555 2.459035 +181.0761 18.870448 +182.0839 29.611983 +183.0917 7.263207 + +# SampleName = Atrazine-desisopropyl +# InChI = InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +# InChIKey = IVENSCMCQBJAKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010640000027706265 +# MSLevel = MS2 +# IonizedPrecursorMass = 174.0541 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010000000000000000000001011010000001001000000010100100110000101000011110000000010110011000100000101101011010110101000000000000000000000000000 +71.0604 3.4525 +79.0058 17.540297 +90.0106 0.813593 +96.0557 22.214539 +104.0011 19.527699 +110.0462 1.491543 +132.0323 32.531995 +138.0774 6.52722 +146.0228 17.527134 +174.0541 100 + +# SampleName = Pyrazophos +# InChI = InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 +# InChIKey = JOOMJVFZQRQWKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004369999999198626 +# MSLevel = MS2 +# IonizedPrecursorMass = 374.0934 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000100000000000010100000100010111010000100010111110011001100110111001001111111110100000011011111010111001111101111111000000000000000000000000000 +165.0116 0.169939 +170.0167 0.371008 +183.0227 1.61476 +192.0231 1.665595 +194.0564 7.044208 +205.0851 1.735025 +208.0184 0.228132 +209.0382 0.180609 +210.0336 4.471185 +211.054 6.493305 +222.0876 76.688778 +223.091 0.702872 +238.0648 69.150972 +239.0684 0.539527 +239.0861 0.153151 +254.0585 0.117085 +264.081 0.110497 +266.0964 2.680594 +271.9895 0.162515 +289.9998 0.28487 +300.0209 6.506712 +301.0056 0.189133 +318.0315 12.378056 +346.0626 100 + +# SampleName = Simetryn +# InChI = InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +# InChIKey = MGLWZSOBALDPEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007520000025351692 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.1121 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100010000010000000000100000000001011011000000101001000010100000100000101000011110000000010100011001100000111101011010110101000000000000000000000000000 +68.0244 0.915794 +71.0603 0.303022 +74.0059 0.16539 +96.0557 3.18154 +102.0373 0.437998 +116.0275 0.363115 +124.0869 26.906834 +144.059 7.072746 +158.0498 0.192611 +159.0703 0.141864 +166.1087 7.26264 +168.1244 0.160285 +186.0807 12.256062 +199.0888 0.174372 +214.112 100 + +# SampleName = 4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL)-2H-CHROMEN-2-ONE +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +# InChIKey = PJVWKTKQMONHTI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0349919999962367 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1121 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +77.0386 14.383405 +91.0543 7.47878 +95.0492 8.633624 +103.0543 13.373893 +105.0336 1.803771 +105.0699 0.775651 +121.0284 100 +128.0621 2.678075 +129.0699 6.54801 +131.0491 11.259205 +147.0804 2.483415 +155.0856 38.348027 +157.0284 4.99001 +163.0391 53.817701 +165.07 6.918321 +167.0856 13.748555 +173.0235 16.881177 +175.0389 0.433774 +178.0777 13.2519 +179.0856 2.236522 +183.0805 11.637255 +189.0546 1.157171 +191.034 17.546626 +193.0765 1.002834 +195.0807 2.021309 +205.0649 6.713796 +207.0801 0.573873 +223.0754 14.778439 +233.06 5.189563 +249.0549 1.855463 +251.0703 9.276956 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3 +# InChIKey = RYAUSSKQMZRMAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +91.0543 0.416374 +98.0965 5.116047 +100.1122 0.298322 +102.0914 1.433731 +105.0699 1.271984 +107.0858 0.116599 +112.1121 0.332522 +116.1071 5.766777 +117.07 0.270678 +119.0856 1.702013 +128.1073 0.165454 +130.1227 24.01517 +131.0856 0.315985 +132.0934 0.800943 +133.1012 0.323289 +145.1007 0.118615 +147.1168 23.896014 +161.1327 1.012001 +187.1486 0.170907 +189.164 3.437824 +246.2218 0.139133 +248.2012 5.153946 +262.2167 0.936225 +286.2531 0.813007 +304.2636 100 + +# SampleName = Chloroxuron +# InChI = InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +# InChIKey = IVUXTESCPZUGJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.018599999975776882 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0895 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000000000000000000000000010010000000111000001000000000100110010110001000010011100000111000000111100111110101111111111000000000000000000000000000 +72.0443 100 +106.065 1.727699 +118.0651 2.527964 +163.0308 7.609528 +190.0414 2.116802 + +# SampleName = Pyrazophos +# InChI = InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 +# InChIKey = JOOMJVFZQRQWKR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004369999999198626 +# MSLevel = MS2 +# IonizedPrecursorMass = 374.0934 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000100000000000010100000100010111010000100010111110011001100110111001001111111110100000011011111010111001111101111111000000000000000000000000000 +148.0502 0.106293 +170.0162 0.33612 +176.0455 0.936617 +177.0533 0.413973 +183.0224 1.453848 +192.023 1.335465 +194.0563 5.652494 +205.085 1.530695 +208.0183 0.131479 +209.0385 0.140095 +210.0335 3.426819 +211.0539 5.93959 +222.0875 73.637531 +223.0909 0.862814 +236.0493 3.31287 +238.0647 66.429139 +239.0685 0.97596 +239.0849 0.178304 +254.0601 0.190768 +264.0796 0.125025 +266.0963 2.453067 +271.9895 0.230404 +290.0002 0.254923 +300.0207 5.907826 +301.005 0.165839 +318.0313 11.903504 +346.0624 100 + +# SampleName = Phenylbenzimidazolesulfonic acid +# InChI = InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) +# InChIKey = UVCJGUGAGLDPAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03717999999253152 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0339 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000011100000001001000100111110110101000101010101010000100000001000011001100000100000001110111000110000110100101110101100001001011111000000000000000000000000000 +193.0771 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +126.0104 0.358592 +127.0183 100 +132.9606 2.709713 +159.9716 10.209679 +161.9872 4.470979 +172.9669 2.345796 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 1.575401 +92.0494 100 +93.0572 19.469892 +128.062 0.970923 +129.0698 0.956432 +142.065 0.684858 +143.0854 11.315673 +153.0697 11.843934 +154.065 0.664805 +155.0728 7.565858 +181.0757 0.366028 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.0634 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0496 9.779382 +105.0449 13.268709 +106.0527 29.495175 +132.0558 4.453144 +133.0636 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.0634 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +106.0527 1.837276 +133.0636 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.0634 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +133.0636 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 100 +166.0777 81.851363 +193.0885 72.34374 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +167.0855 58.905925 +177.0697 100 +178.0776 39.362713 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 1.895912 +166.0777 1.317628 +178.0777 0.25809 +191.0728 0.172783 +192.0808 0.484825 +193.0885 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.0634 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0496 3.282097 +105.0448 2.058787 +106.0526 12.610913 +133.0635 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0532 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +106.0527 1.837276 +133.0636 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +156.0625 0.283472 +159.0418 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0697 26.156602 +167.0728 18.662671 +168.0805 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0532 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +133.0635 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 100 +166.0777 19.722445 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 0.106662 +92.0495 4.595295 +93.0573 3.065306 +143.0856 0.215606 +153.0699 0.350534 +155.073 0.130873 +169.0887 0.297478 +170.0962 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0714 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +167.0728 0.383028 +167.0856 0.720138 +179.073 4.821764 +193.0886 9.132604 +194.0963 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0497 0.550562 +107.0604 0.145963 +134.0714 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +167.0855 23.329234 +177.0699 39.990469 +178.0777 20.307744 +193.0886 9.030651 +194.0963 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0387 0.284301 +92.0496 6.054688 +93.0574 0.874519 +107.0605 1.175074 +134.0714 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0387 1.649051 +80.0496 0.432358 +92.0496 23.048696 +93.0574 3.88167 +107.0605 5.270906 +110.0603 0.20761 +117.0449 0.431632 +133.0637 0.960299 +134.0714 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +156.0625 0.237675 +159.0418 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +91.0543 0.12948 +104.0495 1.316487 +131.0604 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0387 0.571561 +91.0543 0.228347 +95.0493 0.399356 +104.0496 8.27739 +105.0448 0.40175 +131.0605 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +109.045 13.779875 +139.0356 2.375042 +147.0356 1.194332 +159.0418 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0574 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 2.420931 +166.0777 0.876803 +169.0498 0.104149 +178.0777 0.197898 +192.0807 2.14996 +193.0884 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0574 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0541 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +174.0541 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0574 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +191.0731 0.197173 +192.0808 4.589354 +193.0885 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +90.0466 0.185314 +165.07 1.180807 +166.0777 0.852332 +167.073 0.315886 +191.0731 0.46322 +192.0808 7.961666 +193.0885 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +89.0386 0.380426 +90.0465 4.426488 +115.0417 0.285972 +133.0523 0.463953 +165.0699 12.964829 +166.0778 4.269253 +167.073 2.083614 +178.0653 0.203189 +191.073 2.280621 +192.0808 23.889634 +193.0885 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +89.0387 5.738781 +90.0465 19.203869 +91.0544 0.895328 +115.0417 1.7839 +115.0544 0.713592 +116.0497 0.364937 +133.0524 2.014288 +152.0622 0.870412 +165.07 69.653619 +166.0652 0.737106 +166.0778 13.054366 +167.0731 6.928378 +176.0624 0.603002 +178.0653 1.381687 +178.0778 0.595865 +190.0653 1.199664 +191.073 13.145139 +192.0808 59.215778 +193.0886 100 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.04 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0243 1.9173 +79.0058 5.624058 +96.0557 5.401546 +104.001 2.768486 +132.0323 6.506186 +138.0774 2.470986 +146.0228 7.637867 +174.054 100 +230.1166 0.995754 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0244 20.197924 +71.0604 4.852785 +79.0058 21.146754 +96.0557 29.941508 +104.001 28.978804 +132.0323 26.298659 +138.0774 8.973587 +146.0228 23.689271 +174.054 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +91.0543 4.62334 +116.0496 4.760594 +117.0575 3.792673 +134.0602 3.171339 +144.0559 0.179772 +152.0622 4.377518 +165.07 4.885688 +166.0779 2.18782 +167.0857 41.423424 +176.0621 0.171637 +177.07 1.714984 +178.0779 1.017407 +179.0731 0.34368 +192.0808 0.19428 +193.0887 25.752493 +194.0965 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +116.0496 0.83538 +134.0602 0.118396 +165.0701 0.238656 +167.0856 11.644807 +177.07 0.255865 +178.0777 0.401798 +193.0887 0.518009 +194.0963 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +193.0882 0.101598 +194.0965 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +91.0544 0.43542 +116.0496 7.043412 +134.0601 0.643562 +152.0623 0.528324 +165.07 1.689622 +166.0779 0.494275 +167.0856 100 +177.07 2.200908 +178.0777 3.224179 +194.0964 9.383234 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +116.0496 6.960556 +127.0165 0.530932 +165.07 1.704155 +166.0653 0.39923 +167.0856 100 +177.0698 1.405834 +178.0778 3.234595 +179.0729 0.440614 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.04 100 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.04 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +72.0446 0.620369 +81.07 21.446079 +95.0857 22.90299 +109.1013 0.712374 +137.1326 48.909702 +154.1592 100 +169.0508 0.615156 +171.1857 16.347959 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +91.0544 0.536274 +116.0496 0.66173 +117.0573 0.189617 +134.0602 0.397922 +152.0622 0.214785 +165.0701 0.339241 +166.0779 0.111086 +167.0857 12.195834 +177.0701 0.320511 +178.0777 0.192722 +193.0887 4.145005 +194.0964 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +167.0855 62.930318 +177.0697 100 +178.0776 40.644475 + +# SampleName = PHENANTHRIDINE +# InChI = InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H +# InChIKey = RDOWQLZANAYVLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +153.0694 78.56756 +165.0691 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +191.0731 0.197173 +192.0808 4.589354 +193.0885 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0532 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +133.0635 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.0699 43.457239 +167.073 100 +169.0497 19.161778 +179.0724 11.688132 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +106.0655 0.248403 +107.0731 13.064715 +130.9365 0.301193 +170.968 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +148.0189 0.122309 +159.0418 100 +176.0685 1.566183 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.07 0.881374 +166.078 0.193107 +167.0731 1.97049 +169.0505 0.32617 +190.0652 0.358862 +191.0731 2.294665 +192.0808 6.477829 +193.0885 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.07 51.879678 +166.0779 17.068503 +167.0731 100 +169.0506 14.647013 +178.0778 18.513969 +191.073 18.539679 +193.0887 77.387686 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 1.895912 +166.0777 1.317628 +178.0777 0.25809 +191.0728 0.172783 +192.0808 0.484825 +193.0885 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 100 +166.0777 46.483227 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.07 71.646622 +167.073 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0387 4.120119 +91.0544 0.45008 +95.0492 3.34564 +104.0495 20.230089 +105.0448 3.016667 +131.0604 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +191.073 0.247212 +192.0808 4.361481 +193.0885 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +159.0418 100 +176.0685 14.243685 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +152.0622 0.16006 +153.0699 0.428092 +165.0699 12.323181 +166.0777 7.406469 +167.073 0.538273 +176.0621 1.438444 +178.0651 0.88867 +178.0778 0.356471 +191.0729 0.598191 +192.0807 10.131399 +193.0885 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +131.0604 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.0634 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +79.0418 32.521835 +105.0448 100 +106.0526 17.710653 +118.0526 20.522435 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0244 100 +71.0604 11.377295 +79.0059 38.414247 +96.0557 24.657718 +104.0011 97.092383 +132.0323 13.240676 +138.0776 7.813411 +146.0228 17.825465 +174.0541 6.132351 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +65.0387 2.645717 +66.0465 0.661145 +89.0387 17.870285 +90.0465 22.920335 +91.0544 21.48334 +115.0419 0.822337 +115.0545 0.857131 +116.0497 22.94604 +117.0575 63.137292 +128.0623 3.576414 +133.0525 0.781104 +134.0602 5.83068 +139.0544 0.575271 +141.07 3.161199 +151.0546 1.368825 +152.0622 60.589142 +155.0606 0.539719 +165.07 87.925696 +166.0779 17.591596 +167.0731 5.971232 +167.0857 18.700716 +169.065 2.943957 +176.0622 4.165035 +178.0653 1.481352 +178.0779 2.011224 +179.0606 2.560648 +179.0731 2.106093 +190.0651 0.553069 +191.0732 1.494796 +192.0809 26.350375 +193.0887 100 +194.0965 6.891041 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +63.023 0.310421 +66.0465 0.157822 +75.0231 1.034222 +77.0023 1.692812 +83.0293 4.924267 +89.0387 3.839753 +90.0466 3.956751 +93.0137 0.266916 +95.0294 0.370534 +98.0154 0.151851 +99.0231 5.523555 +108.0373 0.149817 +109.045 100 +113.02 0.19503 +119.0294 4.479261 +123.0355 0.875947 +131.0305 0.110242 +132.0183 0.12997 +133.0262 2.129065 +137.04 0.926278 +138.0278 0.398914 +139.0356 6.323046 +141.0261 1.525389 +147.0355 17.006735 +158.0341 0.88362 +159.0419 23.793026 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.0634 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +105.0448 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0387 1.792413 +90.0465 1.790584 +139.0543 0.748299 +140.0623 0.558165 +152.0621 0.751593 +163.0545 0.498189 +164.0623 0.96889 +165.0699 33.605971 +166.0652 7.283384 +166.0778 1.278123 +167.073 20.185662 +177.0573 1.339075 +178.0652 1.84999 +178.0776 0.594191 +179.073 1.450366 +190.0652 5.166774 +191.0729 61.886952 +192.0807 100 +193.0885 32.385588 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0387 3.322735 +90.0465 1.696925 +115.0542 0.82911 +128.0496 1.009799 +139.0543 3.640918 +140.0495 1.868828 +140.0621 1.169207 +152.0621 2.573623 +163.0542 1.584616 +164.0621 2.7077 +165.0699 49.024025 +166.0651 15.121504 +167.0729 16.03144 +168.0569 1.51853 +169.0648 0.722658 +177.0573 2.66958 +178.0652 1.37474 +178.0777 0.626262 +179.073 2.494065 +190.0651 13.46797 +191.0728 100 +192.0806 65.200037 +193.0885 10.055769 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.0634 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +79.0418 30.862338 +91.0543 13.858609 +92.0496 35.558902 +105.0448 100 +106.0526 87.821126 +118.0527 12.923121 +132.0557 20.58711 +133.0635 51.236693 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0386 14.544409 +102.0465 1.742076 +115.0543 32.000177 +116.0495 3.402674 +128.0496 5.37451 +129.0449 4.003595 +139.0542 52.858313 +140.0495 33.505156 +150.0465 7.828336 +152.0621 3.653835 +163.0542 86.60072 +164.0495 14.172178 +164.0621 17.613527 +165.0699 33.468468 +166.0652 10.927721 +168.057 8.654431 +169.0648 2.947435 +177.0573 5.942106 +189.0573 11.168182 +190.0651 100 +191.0729 55.253286 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.0634 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +79.0418 10.94231 +91.0543 9.252542 +92.0496 16.593364 +105.0448 57.963751 +106.0526 84.511731 +133.0636 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +65.0135 44.654301 +67.0292 18.00914 +92.0244 100 +109.0509 8.484946 +119.0353 65.533871 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +65.0135 1.531874 +67.0291 4.204119 +82.0401 1.688542 +92.0244 27.812444 +94.0401 4.828119 +109.0509 10.777969 +119.0353 100 +136.0618 18.100954 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +67.0543 86.5149 +79.0543 85.220393 +81.07 100 +91.0544 19.166547 +93.0699 21.86409 +95.0856 65.610576 +115.0543 24.003295 +128.0621 16.359167 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +102.0465 0.511376 +115.0543 9.763791 +126.0465 1.113953 +128.0622 0.881527 +139.0543 9.234447 +140.0496 1.001198 +140.0622 0.757507 +141.07 1.091593 +150.0465 5.085969 +151.0543 0.695582 +152.0622 5.149909 +153.0572 0.255826 +155.0606 0.673328 +163.0543 4.970944 +164.0621 9.628273 +165.0699 100 +166.0652 1.043712 +166.0776 0.285738 +167.0729 0.336335 +168.057 3.809449 +169.0505 0.362789 +169.0649 1.522566 +174.0465 0.510061 +175.0541 0.503654 +176.0621 7.815747 +177.0574 1.824279 +179.0604 0.882821 +190.0651 5.313855 +191.0729 5.452577 +192.0807 0.818074 +193.0648 0.564603 +193.0884 0.359056 +203.0603 0.4842 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 6.934166 +66.0464 1.020701 +77.0386 0.912605 +92.0495 18.204912 +93.0573 100 +94.065 0.102197 +95.0491 0.56079 +105.0447 0.503517 +110.06 0.159934 +115.0542 1.894065 +127.0539 0.109671 +128.0495 0.190762 +128.062 1.987487 +130.0651 0.243092 +141.0699 0.186353 +142.0651 0.246476 +143.0729 0.223166 +143.0854 0.190168 +145.0647 0.144064 +151.0541 0.185328 +152.062 9.2215 +153.0698 2.302215 +154.0651 0.958976 +154.0776 0.168296 +155.0603 0.506643 +155.0729 0.460083 +167.0728 0.451067 +168.0807 2.43951 +169.0646 0.444368 +169.0885 2.935881 +170.0963 2.458662 +179.0603 0.314504 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +102.0465 1.574458 +115.0543 45.904791 +126.0465 7.346572 +128.0622 1.481016 +139.0543 46.304716 +140.0495 3.88538 +140.0622 1.366179 +150.0465 14.397561 +151.0543 1.616906 +152.0621 5.625269 +155.0604 1.01157 +163.0543 43.20536 +164.0621 32.969834 +165.0699 100 +168.057 15.262916 +169.0649 2.529297 +174.0465 3.683009 +175.0547 0.720518 +176.0621 5.108557 +177.0574 1.888397 +179.0605 1.523578 +190.0651 9.151509 +191.0729 2.382337 +193.0649 1.125719 +203.0604 0.864954 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +63.023 0.978868 +65.0386 5.421558 +66.0465 1.370516 +89.0387 47.065115 +90.0465 41.229213 +91.0543 7.31358 +115.0418 1.953287 +115.0544 8.270005 +116.0496 7.959891 +117.0574 37.851778 +128.0622 5.834335 +133.0522 0.568112 +134.0603 0.721526 +139.0543 2.419191 +141.07 3.309448 +150.0465 1.897684 +151.0544 2.007475 +152.0622 41.111537 +164.0623 1.418436 +165.07 100 +166.0653 1.605414 +166.0778 4.126965 +167.0731 5.08339 +167.0857 1.022693 +168.057 0.74948 +169.0649 3.048163 +176.0622 3.757811 +178.0651 0.960114 +179.0605 1.655457 +190.0653 1.841222 +191.073 7.806325 +192.0808 13.989494 +193.0887 15.337769 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +102.0465 0.511376 +115.0543 9.763791 +126.0465 1.113953 +128.0622 0.881527 +139.0543 9.234447 +140.0496 1.001198 +140.0622 0.757507 +141.07 1.091593 +150.0465 5.085969 +151.0543 0.695582 +152.0622 5.149909 +153.0572 0.255826 +155.0606 0.673328 +163.0543 4.970944 +164.0621 9.628273 +165.0699 100 +166.0652 1.043712 +166.0776 0.285738 +167.0729 0.336335 +168.057 3.809449 +169.0649 1.522566 +174.0465 0.510061 +175.0541 0.503654 +176.0621 7.815747 +177.0574 1.824279 +179.0604 0.882821 +190.0651 5.313855 +191.0729 5.452577 +192.0807 0.818074 +193.0648 0.564603 +193.0884 0.359056 +203.0603 0.4842 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0244 100 +79.0058 18.570459 +104.0011 25.465274 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +63.023 0.678446 +64.0308 0.600336 +87.023 0.324931 +88.0309 0.67191 +89.0387 29.49172 +90.0465 4.480805 +91.0543 1.752033 +114.0339 1.478516 +115.0417 1.126251 +115.0543 11.440455 +116.0495 0.978687 +117.0575 0.57672 +126.0465 0.9917 +139.0543 12.81068 +140.0496 2.34653 +140.0622 0.945107 +150.0464 0.942173 +151.0544 0.582675 +152.0621 3.78037 +153.0576 0.469155 +154.0651 0.398278 +163.0543 8.764026 +164.0496 0.996813 +164.0621 15.279415 +165.0699 100 +166.0651 3.015332 +167.0729 0.806606 +168.057 6.148076 +169.0648 0.816308 +176.062 0.956349 +177.0573 3.228922 +178.0652 0.427297 +179.0604 0.415184 +189.0573 0.535297 +190.0651 13.826722 +191.0729 24.513409 +192.0807 2.353037 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0387 8.852344 +80.0496 2.296266 +92.0496 56.562905 +93.0574 9.867893 +107.0605 12.16528 +110.0602 0.684962 +117.0449 1.003548 +133.0636 2.123052 +134.0714 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0387 94.757989 +80.0496 32.304635 +90.034 2.451276 +92.0496 100 +93.0574 35.264707 +107.0605 16.326065 +117.0448 2.453236 +133.0636 7.630374 +134.0714 33.959692 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0387 50.218898 +81.0336 0.785921 +91.0543 1.308164 +95.0492 31.888248 +104.0495 58.358648 +105.0448 30.780384 +130.0401 0.707607 +131.0605 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +65.0135 15.521641 +67.0291 12.376786 +92.0244 72.290077 +94.0401 5.172028 +109.051 7.221274 +119.0353 100 +136.062 3.710368 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0387 100 +78.0339 2.608757 +91.0543 1.989524 +95.0492 66.886642 +104.0495 40.068872 +105.0448 56.39834 +130.0401 2.904148 +131.0605 33.691218 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +66.0465 0.580459 +89.0387 14.157059 +90.0465 20.812232 +91.0543 0.963314 +114.0339 0.456332 +115.0417 2.726478 +115.0543 1.157689 +116.0496 0.885457 +133.0523 1.077024 +139.0545 0.421011 +140.0621 0.652672 +152.0621 1.369781 +164.0621 0.684932 +165.07 100 +166.0652 1.68469 +166.0777 6.594977 +167.073 6.568108 +168.057 0.482724 +169.0649 0.383444 +176.0623 0.954441 +177.0574 0.911063 +178.0652 1.470464 +178.0777 0.733393 +179.0606 0.384174 +190.0652 3.046581 +191.073 25.428416 +192.0808 43.852412 +193.0886 30.988484 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0387 26.90143 +80.0496 9.361717 +90.0341 0.781826 +92.0496 100 +93.0575 22.831737 +107.0605 19.461284 +110.0602 1.242318 +117.0449 1.658685 +133.0636 4.598602 +134.0715 92.012677 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +65.0386 100 +80.0496 31.473872 +90.0339 1.351777 +92.0496 41.865744 +93.0574 18.884158 +107.0605 4.295256 +133.0636 2.854608 +134.0714 5.555548 + +# SampleName = 4-Benzophenone +# InChI = InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) +# InChIKey = CXVGEDCSTKKODG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.016896000033739256 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0282 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000110001000000001000100000110000000000111100110000100110011110101010100101101111000000000000000000000000000 +210.0324 28.323604 +227.0714 100 +228.0428 20.323781 +228.981 12.985493 +290.9962 10.794555 + +# SampleName = Phenylbenzimidazolesulfonic acid +# InChI = InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) +# InChIKey = UVCJGUGAGLDPAA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010819999999966967 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.0485 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000011100000001001000100111110110101000101010101010000100000001000011001100000100000001110111000110000110100101110101100001001011111000000000000000000000000000 +108.0445 0.631029 +182.084 0.335134 +193.0761 1.122644 +194.0839 34.644985 +195.0917 7.017153 +210.0789 1.091714 +211.0866 5.536359 +226.0736 2.1751 +275.0487 100 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005828000013252677 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.993 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +127.0184 2.93552 +159.9717 0.512425 +161.9872 100 +187.9665 10.689328 +204.993 1.833158 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19?,20?,21-,22?,23+,24?,25?,26?,27?,29?,30?,31+,32?,33?,35?,36?,37+,38+/m0/s1 +# InChIKey = AGOYDEPGAOXOCK-CCMVMRRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +522.4684 67.263817 +522.9958 100 + +# SampleName = 4-Aminobenzamide +# InChI = InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10) +# InChIKey = QIKYZXDTTPVVAC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000010000001000010000000010101000000101000101100101010011111000000000000000000000000000 +77.0386 0.161541 +81.07 0.24022 +92.0495 2.316219 +94.0651 20.073464 +109.0649 0.260402 +110.06 0.130266 +120.0444 100 +137.071 15.703896 + +# SampleName = Propoxycarbazone +# InChI = InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +# InChIKey = JTHMVYBOQLDDIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004084000067905436 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.0969 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000011000100000000000001100100111100100100000101011111010100110001111100001000101110101101111111101100101000111111111011111001111111111111000000000000000000000000000 +77.0386 40.40944 +79.0544 4.126922 +90.0339 35.952486 +105.0447 18.854799 +116.0454 100 +120.0203 5.167875 +135.0439 23.209819 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +70.0399 100 +83.0855 0.429151 +115.0542 5.387387 +116.062 8.853365 +125.0152 43.592387 +139.0308 1.809932 +151.0309 5.205107 +165.0464 0.840596 +188.1265 0.305487 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) +# InChIKey = WIIZWVCIJKGZOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04915600004551379 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0051 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +152.035 100 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3 +# InChIKey = ULGZDMOVFRHVEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017204000073434145 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.4685 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +522.9612 48.173845 +523.0169 100 +676.0398 15.679748 + +# SampleName = Triisobutyl phosphate +# InChI = InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +# InChIKey = HRKAMJBPFPHCSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02802600005225031 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.172 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000001000000010000000000000000000000000001000100100100100000000101010100000001011000010110001010101100010000000000000000000000000000 +98.9842 100 +155.0468 47.567017 +211.1097 50.416301 + +# SampleName = 4-Aminoacetanilide +# InChI = InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = CHMBIJAOCISYEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0866 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000010000000000000000010100001010010001000010101000100101000101100001110111111000000000000000000000000000 +92.0494 0.680195 +106.0652 1.163863 +108.0682 1.594439 +109.0759 100 +110.0599 11.664887 +123.0802 0.324906 +133.076 11.620458 +134.06 0.989967 + +# SampleName = Phenylbenzimidazolesulfonic acid +# InChI = InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) +# InChIKey = UVCJGUGAGLDPAA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03717999999253152 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0339 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000011100000001001000100111110110101000101010101010000100000001000011001100000100000001110111000110000110100101110101100001001011111000000000000000000000000000 +273.0339 100 + +# SampleName = 2-MERCAPTOBENZIMIDAZOLE +# InChI = InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10) +# InChIKey = YHMYGUUIMTVXNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0451919999875372 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0324 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100010000000000010000110000000001010101010000100000001000010001100000000000001110010000010000010000101000101100001000011101000000000000000000000000000 +93.0574 4.620106 +151.0324 100 + +# SampleName = Michler's ketone +# InChI = InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +# InChIKey = VVBLNCFGVYUYGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1648 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010010000000101000001101100111010101010111111000000000000000000000000000 +77.0384 0.139868 +79.0543 0.481506 +91.0543 0.243673 +93.07 0.188071 +103.0543 0.157606 +105.0574 0.415817 +118.0651 0.149328 +120.0809 2.757743 +148.0756 100 +269.165 3.946101 + +# SampleName = 2-PHENYL-PHENOL +# InChI = InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H +# InChIKey = LLEMOWNGBBNAJR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04093999999099651 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.0804 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000010000000000011100000000000100011100001010000100001111000000000000000000000000000 +89.0709 1.681826 +115.0543 1.108986 +128.0621 5.311548 +129.0699 18.858013 +143.0856 82.375085 +153.0699 100 +171.0806 4.49831 +181.076 5.964886 + +# SampleName = Monobenzyl phthalate +# InChI = InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) +# InChIKey = XIKIUQUXDNHBFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100100000000001011000000000101110001110001001110101001111000000000000000000000000000 +77.0397 2.635827 +105.0346 5.871289 +107.0502 8.125936 +147.0089 2.184191 +149.0245 2.6107 +183.0815 100 +211.0763 22.047228 + +# SampleName = Diethylstilbestrol +# InChI = InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ +# InChIKey = RGLYKWWBQGJZGM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04611999997905514 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1391 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000001000111000000000011101010000000100011100011010010101101111000000000000000000000000000 +199.1236 21.204108 +267.139 100 + +# SampleName = 2-Hydroxycarbamazepine +# InChI = InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) +# InChIKey = VPZIYMMSJFWLSP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010010001010110011100010001010100111100101110001111011111000000000000000000000000000 +180.0806 2.476013 +182.0964 0.487044 +208.0759 0.665966 +210.0913 49.686044 +235.0863 0.204154 +236.0705 100 + +# SampleName = Clarithromycin +# InChI = InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19?,20?,21-,22?,23+,24?,25?,26?,27?,29?,30?,31+,32?,33?,35?,36?,37+,38+/m0/s1 +# InChIKey = AGOYDEPGAOXOCK-CCMVMRRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03273200002240628 +# MSLevel = MS2 +# IonizedPrecursorMass = 748.4842 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010000001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +522.4679 21.565074 +522.9929 100 +523.962 12.02423 + +# SampleName = Tris(2-chloroethyl)phosphate +# InChI = InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 +# InChIKey = HQUQLFOMPYWACS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04546600001731349 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.9612 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001100110100100000100000101010101010001010000011100001010101000010000000000000000000000000000 +98.9842 4.137057 +124.9998 21.741532 +160.9765 19.707749 +186.9921 21.072421 +222.9688 100 +248.9848 2.700729 + +# SampleName = Chlorophene +# InChI = InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 +# InChIKey = NCKMMSIFQUPKCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03334799998810922 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0426 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100000010000100011100001010010100001111000000000000000000000000000 +153.071 0.135437 +180.0581 0.150881 +181.0659 0.507317 +198.0795 0.184473 +217.0426 100 + +# SampleName = Acid orange 7 (free acid) +# InChI = InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22) +# InChIKey = RDUJRVXKAIVTDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0018639999552760855 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0445 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001100100111100100101000100000001000000100000110100011001100000110000010000111100110101100110111110101010001111011111000000000000000000000000000 +155.9889 8.407744 +170.9995 100 +247.0875 7.137211 + +# SampleName = Propoxycarbazone +# InChI = InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +# InChIKey = JTHMVYBOQLDDIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004084000067905436 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.0969 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000011000100000000000001100100111100100100000101011111010100110001111100001000101110101101111111101100101000111111111011111001111111111111000000000000000000000000000 +116.0454 2.647822 +135.0438 1.368114 +158.0924 11.501628 +172.108 3.607364 +199.006 68.766729 +215.1139 9.323709 +367.0706 100 + +# SampleName = Diethylstilbestrol +# InChI = InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ +# InChIKey = RGLYKWWBQGJZGM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04611999997905514 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1391 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000000000000001000000001000111000000000011101010000000100011100011010010101101111000000000000000000000000000 +199.1242 21.349136 +267.1389 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.087 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +209.097 100 + +# SampleName = Chloridazone-desphenyl +# InChI = InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) +# InChIKey = FEWPCPCEGBPTAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03457200000411831 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0116 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000110000000000010000000000000110001001000010110110000100010010010001001110101100010111010100111000101100001110011111000000000000000000000000000 +100.9902 13.874829 +116.9977 25.32166 +146.0116 100 + +# SampleName = 2-Hydroxycarbamazepine +# InChI = InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) +# InChIKey = VPZIYMMSJFWLSP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0972 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000000000000000000000000001111000000100000000000001010001100010010001010110011100010001010100111100101110001111011111000000000000000000000000000 +179.0727 0.17429 +180.0805 2.581844 +182.0965 0.443796 +208.0759 0.833977 +210.0913 50.678294 +235.0864 0.2123 +236.0705 100 + +# SampleName = N-Isopropyl-N-phenyl-p-phenylenediamine +# InChI = InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 +# InChIKey = OUBMGJOQLXMSNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000100000000010010000010101000000101100111100001010111101000000000000000000000000000 +120.0808 38.000698 +129.0699 0.270742 +169.1007 0.111701 +178.0778 1.938423 +180.0811 0.144734 +182.0965 0.234041 +183.1167 0.121847 +193.1013 4.477334 +195.1045 1.615492 +208.1124 0.256407 +210.1281 1.860783 +211.1235 0.155037 +227.1542 100 + +# SampleName = 4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL)-2H-CHROMEN-2-ONE +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +# InChIKey = PJVWKTKQMONHTI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0349919999962367 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.1121 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +121.0285 0.33555 +129.07 1.011308 +147.0805 11.512216 +163.039 100 +189.0545 0.195048 +251.0704 25.880939 +291.1017 5.699096 + +# SampleName = 4-Aminoazobenzene +# InChI = InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 +# InChIKey = QPQKUYVSJWQSDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02664800001639378 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.1026 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000001000000000100000000000000000000000010010110000000101000000101100101100001010011101000000000000000000000000000 +77.0385 100 +81.0334 0.269202 +92.0496 1.381058 +93.0573 5.517929 +94.0413 0.781506 +95.0491 12.54494 +105.0447 39.856238 +106.0525 0.677139 +128.0622 0.155884 +152.0622 0.814109 +153.07 0.687918 +169.0886 0.357168 +181.0756 0.364947 +198.1026 22.728555 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +70.0651 18.541985 +72.0807 16.235681 +82.0651 3.314635 +84.0807 2.942753 +97.076 100 +98.0838 12.918753 +106.0651 14.009328 +111.0917 14.757965 +113.1074 3.467443 +118.0652 4.85912 +132.0443 1.502934 +146.0595 0.846927 +159.0915 2.67704 + +# SampleName = Propoxycarbazone +# InChI = InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +# InChIKey = JTHMVYBOQLDDIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04391599998143647 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.0823 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011000100000000000001100100111100100100000101011111010100110001111100001000101110101101111111101100101000111111111011111001111111111111000000000000000000000000000 +113.0229 100 + +# SampleName = 4-Formyl-antipyrine +# InChI = InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = QFYZFYDOEJZMDX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0972 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000010100000000010000000000001100010010000010011111101000000000010100001001110100100000101110000111000111000101011111111000000000000000000000000000 +77.0385 0.538381 +79.0542 0.486656 +83.0491 4.797929 +91.0543 1.151197 +98.0601 0.733516 +104.0498 0.576216 +106.065 100 +107.0603 6.682251 +111.044 41.484436 +115.0545 0.449254 +118.0651 2.511137 +119.0855 3.042909 +120.0807 1.254084 +130.0651 13.395707 +131.0599 0.423901 +131.0729 5.748509 +132.0681 9.820897 +132.0808 1.650486 +133.076 0.916147 +135.0553 2.439172 +142.065 2.145159 +144.0808 8.474695 +145.076 1.843865 +145.0886 2.388791 +146.0595 0.39599 +146.0837 3.70329 +146.0964 3.868564 +147.0915 94.564985 +148.0751 0.626641 +149.0709 3.043126 +155.0702 0.556605 +158.0477 0.45569 +158.0599 2.865652 +159.0551 2.420602 +159.0916 11.03149 +160.0759 1.130177 +160.0992 1.272958 +161.1073 2.630341 +168.0446 1.022003 +169.0763 1.602531 +171.0551 1.11386 +171.0919 1.138607 +172.063 7.532284 +172.0756 3.457513 +173.0708 2.876183 +174.0788 3.331699 +185.0708 2.041579 +186.0549 3.796967 +187.0865 22.014505 +188.0944 0.883513 +189.102 45.337311 +197.0711 1.286697 +199.0865 4.280004 +200.0579 20.910873 +202.0734 1.34358 +213.0658 1.906642 + +# SampleName = TESTOSTERONE +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +# InChIKey = MUMGGOZAMZWBJJ-DYKIIFRCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2162 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +77.0384 0.337768 +79.0541 3.641275 +81.0698 4.047679 +83.0491 3.103068 +91.0543 1.915827 +93.0698 3.603679 +95.0854 3.885346 +97.0647 95.11412 +105.0697 3.370336 +107.0854 3.424057 +109.0647 100 +111.0807 0.521162 +117.0694 0.615273 +119.0854 3.131472 +121.0647 1.582379 +121.1011 2.830741 +123.0803 12.258496 +131.0853 1.811707 +133.101 2.584657 +135.1167 1.03272 +137.0955 0.778113 +143.0854 0.874562 +145.1011 2.946081 +147.1167 3.875525 +149.0961 0.763627 +149.1322 1.299137 +155.086 0.34937 +157.1009 1.892853 +159.1166 3.647497 +161.1323 2.175706 +163.1119 1.109956 +171.1168 1.716176 +173.1321 1.394436 +175.1116 0.531219 +175.1482 2.133875 +177.1272 1.736467 +185.1324 0.955627 +187.1479 2.686284 +189.127 0.567983 +189.1634 0.833066 +197.132 1.484737 +199.1483 1.434762 +201.1636 1.265042 +211.148 1.045707 +213.1635 2.08856 +215.1429 0.42194 +225.1628 0.357166 +227.1803 0.717152 +253.1947 4.604296 +271.2055 2.604218 +289.216 4.304934 + +# SampleName = 2-PHENYL-PHENOL +# InChI = InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H +# InChIKey = LLEMOWNGBBNAJR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04093999999099651 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.0804 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000010000000000011100000000000100011100001010000100001111000000000000000000000000000 +72.0444 1.15268 +115.0542 7.003875 +128.0621 56.641671 +129.0699 21.090989 +141.0696 2.119637 +143.0855 61.67426 +152.0622 6.622134 +153.0698 62.511592 +155.0603 7.168277 +171.0804 100 +181.0758 3.275803 + +# SampleName = Michler's ketone +# InChI = InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +# InChIKey = VVBLNCFGVYUYGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1648 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010010000000101000001101100111010101010111111000000000000000000000000000 +91.0543 0.154703 +120.0809 0.88088 +148.0756 100 +199.0609 0.150254 + +# SampleName = Diuron-desdimethyl +# InChI = InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) +# InChIKey = CYESCLHCWJKRKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 202.9784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000000001000000000000000100110010000001010010001000010111000100101000101100001110011111000000000000000000000000000 +159.9725 100 + +# SampleName = 4-Benzophenone +# InChI = InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) +# InChIKey = CXVGEDCSTKKODG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.016896000033739256 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0282 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000110001000000001000100000110000000000111100110000100110011110101010100101101111000000000000000000000000000 +210.0323 36.572458 +227.0714 100 +228.0433 20.594699 +228.9809 11.655988 +290.9969 18.880142 + +# SampleName = Tri(butoxyethyl)phosphate +# InChI = InChI=1S/C18H39O7P/c1-7-10-13-20-16(4)23-26(19,24-17(5)21-14-11-8-2)25-18(6)22-15-12-9-3/h16-18H,7-15H2,1-6H3 +# InChIKey = BGNTUSKZDOUZCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016217999927903293 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.2506 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000010000000000001000101100101110100001101000101000001011000011110001010101100010000000000000000000000000000 +98.9841 100 +124.9998 9.887541 + +# SampleName = Tris(1-chloro-2-propyl)phosphate +# InChI = InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +# InChIKey = KVMPUXDNESXNOH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004725999986021634 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0081 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000001100110000100100000000101000101010001011000010110011010101100010000000000000000000000000000 +98.9841 100 +198.0882 3.217657 + +# SampleName = Fenpropimorph +# InChI = InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3 +# InChIKey = RYAUSSKQMZRMAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00932400001829592 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.2635 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000011000000000110000000010010100000001000100100001110000010001000011001001100111011011110111111000000000000000000000000000 +70.0652 0.555835 +72.0808 0.828789 +81.0699 0.500449 +86.0965 0.361766 +88.0758 0.489238 +91.0543 2.104991 +98.0965 22.36336 +99.0998 0.424074 +100.1122 0.382669 +102.0914 0.916206 +105.0699 3.842644 +107.0855 0.312719 +112.1122 0.760478 +114.0914 0.714204 +116.1071 26.595144 +117.0699 0.271147 +119.0856 3.367501 +128.1071 0.391033 +130.1227 30.81113 +131.0853 0.232467 +132.0934 1.797947 +133.1013 0.428504 +147.1168 100 +148.1202 4.435716 +161.1326 2.856788 +189.164 4.354509 +248.201 1.120942 +262.2161 0.264197 +286.2529 0.289128 +304.2637 77.144527 + +# SampleName = Mono-iso-butyl phthalate +# InChI = InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14) +# InChIKey = RZJSUWQGFCHNFS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03292800002441254 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0819 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000100100100000001001000000000101110001010011001110101101111000000000000000000000000000 +134.0374 53.954054 +149.0973 48.242794 +177.0921 100 + +# SampleName = Iodocarb +# InChI = InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) +# InChIKey = WYVVKGNFXHOCQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.047375999997711915 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.9986 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000010000010001000000000000000000000000000000000000000000000000001000000000001100000000100000100111101111110001001010000010001100000001000001011111110010000000000000000000000000000 +96.0808 5.000155 +100.0755 3.063012 +110.0966 2.91235 +111.1046 2.110565 +116.0706 5.37086 +154.9354 5.198676 +155.0941 52.421618 +164.9196 100 +181.9461 9.248378 +182.9301 42.05081 +195.9618 8.850992 +238.0087 69.474817 +251.988 4.444337 + +# SampleName = Di(ethylhexyl) phthalate +# InChI = InChI=1S/C24H38O4/c1-5-9-11-15-19(7-3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3 +# InChIKey = JDFWAYHAYKODRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01430399998980647 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.2843 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000101110100001001011001000100011001011011010110101101111000000000000000000000000000 +149.0234 100 + +# SampleName = N-ETHYL-P-TOLUENESULFONAMIDE +# InChI = InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3 +# InChIKey = OHPZPBNDOVQJMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02434400002471193 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.074 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001100000100000100000101000100000101001000010100000100000101000001000111101011011111111000000000000000000000000000 +91.0542 9.323862 +109.0649 0.823878 +119.0604 16.809336 +155.016 100 +172.0428 0.633044 + +# SampleName = Mono-iso-butyl phthalate +# InChI = InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14) +# InChIKey = RZJSUWQGFCHNFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0965 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000000000000000000100100100000001001000000000101110001010011001110101101111000000000000000000000000000 +121.0285 4.372311 +149.0233 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +207.0122 100 + +# SampleName = 4-Amino-N,N-dimethylbenzenesulfonamide +# InChI = InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 +# InChIKey = BABGMPQXLCJMSK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.0692 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100100000110000001001010100001100000001000100000100001000010100000100101100000101000111100001011111111000000000000000000000000000 +80.0494 0.660545 +92.0494 100 +108.0444 98.639156 +110.0601 3.903965 +120.0556 2.41441 +156.0113 38.305642 + +# SampleName = Tebuconazole +# InChI = InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 +# InChIKey = PXMNMQRDXWABCY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0160039999741457 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1524 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000011010110010001001000111100100110011001100010101110111001001010011101101001111011011110111111000000000000000000000000000 +125.0151 24.804959 +139.0308 53.753612 +151.0308 100 +165.0466 75.982832 +179.062 15.735446 +181.0775 18.887264 +188.1266 9.138704 +201.9822 22.776751 +244.0289 68.089667 +290.1415 80.881302 +308.1525 25.739739 + +# SampleName = N-Isopropyl-N-phenyl-p-phenylenediamine +# InChI = InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 +# InChIKey = OUBMGJOQLXMSNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025424000028806404 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1543 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000100000000010010000010101000000101100111100001010111101000000000000000000000000000 +77.0386 0.878913 +80.0495 0.260957 +81.0573 0.157443 +103.0542 2.858994 +105.07 0.171814 +118.065 0.295084 +120.0807 100 +129.0698 1.277523 +141.0701 0.298676 +142.078 0.481636 +143.0855 0.273046 +144.0807 0.359335 +145.088 0.17698 +154.0778 0.338674 +155.0854 0.858389 +165.0698 0.526705 +166.0777 0.375942 +167.0732 0.392319 +167.0859 0.278363 +168.0808 0.311715 +168.0937 0.39906 +169.1016 0.297295 +177.0703 0.241692 +178.0777 10.079071 +179.0855 0.730285 +180.0807 13.135498 +181.0888 0.405025 +182.0966 0.268909 +183.1169 0.107499 +192.0936 0.51249 +193.1013 2.140729 +194.0964 8.203019 +195.1042 6.308789 +208.112 0.670285 +209.1198 0.18469 +210.1278 0.482946 +211.1232 0.540584 +225.1392 0.226451 +227.1544 1.217682 + +# SampleName = 2-Isopropylthioxanthon +# InChI = InChI=1S/C16H14OS/c1-10(2)11-7-5-9-14-15(11)16(17)12-6-3-4-8-13(12)18-14/h3-10H,1-2H3 +# InChIKey = YIKSHDNOAYSSPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012067999989540112 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0838 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000010000001000000100000000010010001000000100000000000010100000000010000011100011010100000101111000000000000000000000000000 +213.0368 100 + +# SampleName = 2-(2-(Chlorophenyl)amino)benzaldehyde +# InChI = InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H +# InChIKey = DAAHPDZFLSFYPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03238000002170338 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.0524 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000100000100010000000000000010010000000111000000001100101100101010011111000000000000000000000000000 +168.0809 2.712737 +178.065 27.853905 +179.0728 19.380118 +180.0807 20.512882 +196.0757 4.424077 +214.0416 100 + +# SampleName = 10,11-Dihydro-10,11-dihydroxycarbamazepine +# InChI = InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) +# InChIKey = PRGQOPPDPVELEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01830799993740584 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1077 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000100000100000000001000000000000000001001011000000100000000000100010001100010100001010110011100010001010100111110101110001111011111000000000000000000000000000 +180.08 0.506382 +210.0913 1.221821 +236.0704 4.752755 +253.0969 100 + +# SampleName = Aminopyrine +# InChI = InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 +# InChIKey = RMMXTBMQSGEXHJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03816399998868292 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.1444 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000011100110010110000011111101000000000010100001001110100100000101010001111000111000101010111111000000000000000000000000000 +70.0651 7.644893 +72.0808 3.032437 +82.0652 0.693521 +84.0807 1.755258 +87.0916 2.746366 +97.076 13.445232 +98.0838 15.457955 +99.0917 3.218141 +106.0653 0.816637 +111.0916 61.172036 +113.1073 100 +118.0653 2.417586 +139.0866 11.232503 +146.06 7.092913 +147.0918 2.595209 +149.1073 12.408022 +159.0917 18.959945 +175.0866 7.493979 +177.1025 2.524014 +187.0865 61.655893 +188.0944 12.357111 +189.1021 1.319605 +201.1018 1.380941 +204.1494 4.60785 +217.121 3.42627 + +# SampleName = 4-Aminoacetanilide +# InChI = InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) +# InChIKey = CHMBIJAOCISYEW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011060000019824656 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0866 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000010000000000000000010100001010010001000010101000100101000101100001110111111000000000000000000000000000 +82.0651 1.870629 +92.0494 47.709345 +93.0572 4.345875 +106.0653 0.432799 +108.0682 9.303613 +109.076 100 +110.0599 3.13256 +133.076 3.316625 +151.0866 5.47811 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0495 5.433463 +128.0621 5.180471 +129.0699 6.360563 +143.0855 58.125328 +153.0699 100 +155.0729 20.320017 +181.076 5.446297 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +89.0712 0.245838 +137.1327 1.547989 +154.1592 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +90.0466 0.185314 +165.07 1.180807 +166.0777 0.852332 +167.073 0.315886 +191.0731 0.46322 +192.0808 7.961666 +193.0885 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +89.0712 0.332132 +137.1326 1.214517 +154.1592 100 + +# SampleName = Isophorone diamine +# InChI = InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3 +# InChIKey = RNLHGQLZWXBQNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025296000018215636 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.1856 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000100010001001100100000010000010010100001001100000111101011010110101000000000000000000000000000 +137.1326 1.072951 +154.1591 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +136.0618 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +82.0401 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +94.0401 0.38826 +109.051 0.222393 +119.0354 3.723662 +136.0619 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +80.0497 0.252902 +91.0545 0.622586 +93.0574 100 +106.0653 0.717982 +107.0731 0.162578 +108.0809 48.470585 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +104.0491 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +104.0495 2.650688 +131.0604 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +167.0858 55.88898 +179.0736 89.161858 +194.0965 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.07 71.646622 +167.073 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +165.0698 100 +166.0776 84.967737 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +107.0729 0.975664 +170.9677 9.865327 +185.9911 100 + +# SampleName = 3-bromo-N-methylaniline +# InChI = InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 +# InChIKey = HKOSFZXROYRVJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012644000008776857 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.9913 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000000001000001000000000000010000100000000010000000000111000000001000101100001010111101000000000000000000000000000 +82.0164 0.142344 +106.0651 0.205142 +107.0728 12.469556 +170.9675 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +191.0733 0.489332 +192.0809 13.858119 +193.0886 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.0701 0.629271 +167.0731 1.16438 +190.0657 0.17436 +191.0731 1.849019 +192.0808 18.06769 +193.0885 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0532 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +92.0496 3.282097 +105.0448 2.058787 +106.0526 12.610913 +133.0635 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0387 0.299945 +90.0465 1.287532 +139.0544 0.335516 +165.07 15.757675 +166.0653 2.562716 +166.0778 2.156793 +167.073 13.744754 +178.0651 0.602212 +178.0779 0.401749 +179.0729 0.377849 +190.0652 1.496667 +191.073 27.118098 +192.0808 100 +193.0886 72.63502 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.0697 38.899596 +167.073 100 +179.0731 30.786406 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +191.0733 0.489332 +192.0809 13.858119 +193.0886 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +90.0465 0.322586 +165.07 4.605055 +166.0653 0.730019 +166.0778 0.775348 +167.073 5.464142 +177.0569 0.217648 +178.0653 0.434409 +190.0653 0.310811 +191.073 7.259666 +192.0808 47.250436 +193.0885 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.0701 0.629271 +167.0731 1.16438 +190.0657 0.17436 +191.0731 1.849019 +192.0808 18.06769 +193.0885 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +194.0963 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +179.0729 0.306205 +193.0885 1.753779 +194.0964 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +117.0573 0.743164 +152.0622 1.704287 +165.0696 0.691676 +167.0731 1.719983 +167.0856 1.477041 +178.0651 1.321163 +179.073 24.670415 +192.0809 2.662693 +193.0886 46.207244 +194.0964 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +154.0651 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0495 7.635101 +128.0621 6.072646 +129.0699 6.29147 +141.07 1.724615 +143.0855 58.109961 +153.0699 100 +155.0729 16.724289 +181.0761 4.970427 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0496 0.545955 +128.0622 0.338168 +129.07 0.389849 +143.0856 3.771059 +152.0622 0.11215 +153.0699 5.865624 +154.0652 0.154325 +155.073 1.55559 +168.0809 0.182742 +169.0885 0.273116 +170.0964 100 +181.0759 0.228084 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0386 1.251306 +95.0491 0.57549 +104.0495 8.763301 +105.0447 0.439186 +131.0602 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.0699 43.457239 +167.073 100 +179.0724 11.688132 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +165.07 51.879678 +166.0779 17.068503 +167.0731 100 +178.0778 18.513969 +191.073 18.539679 +193.0887 77.387686 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0388 1.067785 +117.0573 1.348036 +152.0621 6.515071 +165.0699 5.25924 +167.073 9.674494 +167.0856 1.783411 +176.062 1.507098 +178.0652 7.089209 +178.0779 1.482557 +179.073 57.221659 +192.0808 20.200549 +193.0885 100 +194.0964 76.695069 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0386 100 +78.034 5.194963 +95.0492 56.000327 +104.0495 10.275024 +105.0447 57.591461 +130.04 2.527285 +131.0604 4.928443 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +66.0465 0.382319 +89.0387 20.642922 +90.0465 14.136316 +91.0543 1.036109 +114.034 0.427856 +115.0417 3.278007 +115.0543 1.930444 +116.0495 0.849743 +117.0575 0.549672 +133.0523 0.748068 +139.0544 1.477815 +140.0496 0.337588 +140.0621 0.700065 +152.0621 2.263354 +153.0574 0.543865 +154.0652 0.467309 +163.0545 0.69647 +164.0622 2.628365 +165.0699 100 +166.0651 3.068297 +166.0777 2.02804 +167.0729 3.823163 +168.0571 0.773118 +169.0649 0.656878 +176.062 1.081853 +177.0573 1.383998 +178.0653 0.80969 +178.0779 0.41873 +179.0603 0.418384 +190.0651 5.400371 +191.0729 27.747065 +192.0807 18.941892 +193.0885 6.416776 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0387 12.78219 +90.0464 4.625429 +115.0543 6.843725 +139.0542 23.501776 +151.0543 7.987691 +152.0621 17.577906 +153.0574 6.777739 +164.0621 9.540042 +165.07 49.183837 +166.0652 19.76397 +167.0731 12.417593 +169.0649 15.182025 +177.0574 12.921765 +178.0652 32.952113 +179.0604 10.848213 +190.0651 25.863904 +191.0729 100 +192.0807 28.548058 +193.0885 6.535383 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0387 0.977475 +66.0465 11.347136 +77.0388 0.44206 +78.034 0.213478 +80.0498 0.215246 +91.0544 0.416365 +92.0496 5.600039 +93.0574 100 +105.045 0.291709 +106.0653 0.642032 +108.0809 0.269984 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +63.023 7.037685 +64.0308 1.282128 +87.0231 2.265656 +88.0309 2.035066 +89.0387 63.095363 +90.0465 3.044483 +91.0543 4.134855 +114.0339 2.439906 +115.0543 52.635451 +126.0465 6.937548 +139.0544 64.926064 +140.0496 10.926256 +140.0622 1.574825 +150.0466 9.755466 +151.0541 1.197887 +152.0622 4.703617 +153.0574 1.174211 +163.0543 85.745014 +164.0496 5.879504 +164.0621 42.524576 +165.0699 100 +166.0652 3.564484 +168.057 17.233673 +169.0648 1.099762 +176.0622 0.900897 +177.0574 3.734442 +189.0574 4.218292 +190.0651 38.429293 +191.073 17.06224 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0386 0.287362 +66.0465 1.667095 +80.0497 0.186281 +91.0544 0.651041 +92.0497 0.706428 +93.0574 100 +106.0654 0.566155 +107.073 0.151209 +108.0809 2.667987 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.028840000027230417 +# MSLevel = MS2 +# IonizedPrecursorMass = 136.0618 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +67.0291 1.758319 +82.0401 0.810441 +92.0244 13.855619 +94.0401 7.583553 +109.051 11.312247 +119.0353 100 +136.0618 49.831067 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +66.0465 0.51571 +77.0387 0.140121 +80.0496 0.211365 +91.0544 0.664408 +92.0497 0.248591 +93.0574 100 +106.0653 0.5842 +107.073 0.146195 +108.0809 6.901707 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0387 1.792413 +90.0465 1.790584 +139.0543 0.748299 +140.0623 0.558165 +152.0621 0.751593 +163.0545 0.498189 +164.0623 0.96889 +165.0699 33.605971 +166.0652 7.283384 +166.0778 1.278123 +167.073 20.185662 +177.0573 1.339075 +178.0652 1.84999 +178.0776 0.594191 +179.073 1.450366 +190.0652 5.166774 +191.0729 61.886952 +192.0807 100 +193.0885 32.385588 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0387 3.322735 +90.0465 1.696925 +115.0542 0.82911 +128.0496 1.009799 +139.0543 3.640918 +140.0495 1.868828 +140.0621 1.169207 +152.0621 2.573623 +163.0542 1.584616 +164.0621 2.7077 +165.0699 49.024025 +166.0651 15.121504 +167.0729 16.03144 +168.0569 1.51853 +169.0648 0.722658 +177.0573 2.66958 +178.0652 1.37474 +178.0777 0.626262 +179.073 2.494065 +190.0651 13.46797 +191.0728 100 +192.0806 65.200037 +193.0885 10.055769 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0386 7.084583 +90.0464 5.670899 +115.0543 3.170744 +117.0573 4.324644 +139.0543 8.109862 +151.0543 6.921324 +152.0621 30.218472 +153.0574 5.67852 +164.0621 3.009793 +165.0699 49.050347 +166.0653 14.31349 +167.073 31.25368 +169.0648 10.079136 +177.0573 7.06357 +178.0651 60.061471 +179.0604 11.178078 +179.0729 27.753647 +190.0651 5.892119 +191.0728 67.058074 +192.0807 100 +193.0886 31.644856 + +# SampleName = Icaridin +# InChI = InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 +# InChIKey = QLHULAHOXSSASE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030404000000316955 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1751 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000000000000001000000100100000100000110100010100111101101100111001011001000011100000011111011111111110111000000000000000000000000000 +130.1226 100 +156.1019 36.440602 +174.1125 47.338407 +186.1856 1.162794 + +# SampleName = 2-(2-(Chlorophenyl)amino)benzaldehyde +# InChI = InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H +# InChIKey = DAAHPDZFLSFYPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03238000002170338 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.0524 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000100000100010000000000000010010000000111000000001100101100101010011111000000000000000000000000000 +168.0805 0.439871 +178.0652 0.918097 +179.0727 0.832354 +180.0807 6.930344 +196.0757 1.535191 +214.0417 100 + +# SampleName = Tri(butoxyethyl)phosphate +# InChI = InChI=1S/C18H39O7P/c1-7-10-13-20-16(4)23-26(19,24-17(5)21-14-11-8-2)25-18(6)22-15-12-9-3/h16-18H,7-15H2,1-6H3 +# InChIKey = BGNTUSKZDOUZCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016217999927903293 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.2506 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000010000000000001000101100101110100001101000101000001011000011110001010101100010000000000000000000000000000 +98.9839 0.421785 +101.0959 0.863921 +125.0001 0.277885 +143.0104 1.544209 +199.0729 47.365925 +225.0884 1.621017 +243.0994 1.432867 +299.1617 100 +343.1881 0.357904 + +# SampleName = 4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL)-2H-CHROMEN-2-ONE +# InChI = InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +# InChIKey = PJVWKTKQMONHTI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0976 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000000000010100000011010001000000110100000001011100001000110110011110001010110101101111000000000000000000000000000 +250.0634 100 + +# SampleName = 2-Naphthalenesulfonic acid +# InChI = InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) +# InChIKey = KVBGVZZKJNLNJU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03911600001060833 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0121 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100111100100101000100000001000000100000000000011001100000100000000000111000100000100100001110101000000001001111000000000000000000000000000 +143.0502 100 + +# SampleName = Monobenzyl phthalate +# InChI = InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) +# InChIKey = XIKIUQUXDNHBFR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100100000000001011000000000101110001110001001110101001111000000000000000000000000000 +77.0396 65.329178 +105.0348 43.364238 +107.0503 50.39813 +183.0812 100 + +# SampleName = 4-Aminobenzamide +# InChI = InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10) +# InChIKey = QIKYZXDTTPVVAC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03887599999075064 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0709 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000010000001000010000000010101000000101000101100101010011111000000000000000000000000000 +81.0699 0.193292 +93.07 0.155324 +94.0651 7.46842 +109.0648 0.464782 +120.0443 100 +137.0709 8.416763 + +# SampleName = Monoethyl phthalate +# InChI = InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12) +# InChIKey = YWWHKOHZGJFMIE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0506 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101110001010001001110101101111000000000000000000000000000 +77.0397 16.915425 +121.0294 37.717307 +121.0659 100 +147.0087 25.336018 +149.0608 62.775113 +165.0194 11.863341 + +# SampleName = Chlorophene +# InChI = InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 +# InChIKey = NCKMMSIFQUPKCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03334799998810922 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0426 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000100010000110000000000011100000010000100011100001010010100001111000000000000000000000000000 +93.0347 1.428406 +153.071 1.358834 +180.0581 1.223733 +181.066 8.053786 +197.0608 0.28046 +217.0426 100 + +# SampleName = Canrenone +# InChI = InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 +# InChIKey = UJVLDDZCTMKXJK-WNHSNXHDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02075600002626743 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.2111 +# NumPeaks = 110 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000111001000110000010111011010110101100111000000000000000000000000000 +105.0699 2.357436 +107.0856 7.695345 +109.065 0.358531 +115.0545 0.716745 +117.0698 1.484838 +119.0857 2.385938 +121.1012 1.668658 +123.0809 0.396656 +128.0619 1.062403 +129.07 0.875949 +131.0855 2.296976 +133.1015 0.668084 +135.0804 1.376823 +135.1175 0.399126 +137.0961 2.533247 +141.0699 3.428818 +143.0856 16.142258 +145.0649 0.659127 +145.1012 9.645278 +147.0806 2.100353 +147.117 1.334458 +149.096 1.682101 +153.0913 0.617474 +154.0777 1.367054 +155.0855 3.155141 +157.1012 2.721765 +159.0804 4.394451 +159.1169 2.960673 +161.0962 6.738335 +163.1118 3.063642 +165.0912 0.688594 +167.0853 0.418632 +167.107 0.469464 +169.1012 41.18818 +171.0806 3.327922 +171.117 1.727516 +173.0961 20.206845 +175.1118 5.628389 +177.1272 1.015471 +179.1066 3.276746 +181.1014 2.130951 +183.117 2.096069 +185.0962 0.715393 +185.1323 2.212635 +187.1117 100 +189.1275 1.293989 +193.1015 0.861598 +193.1225 0.491447 +195.1169 2.304705 +197.0969 0.5531 +197.1328 1.509941 +199.1116 3.440424 +199.1486 1.177639 +201.1277 1.14213 +205.1223 20.685026 +207.1171 1.324974 +207.1381 1.301155 +209.0962 0.775475 +209.1323 3.750763 +211.1117 1.858287 +213.1275 3.269489 +215.1429 0.609628 +217.1217 0.579997 +221.1322 2.404069 +223.1115 1.689746 +223.1482 4.163666 +225.1272 1.930315 +225.1646 1.195796 +227.1431 3.913318 +231.1164 0.753717 +231.1377 0.66685 +235.1483 2.312793 +237.1277 0.935953 +237.1641 1.2926 +239.1429 1.10093 +241.1588 5.80528 +243.1741 0.733344 +245.1325 1.369827 +245.1536 2.261061 +247.1482 3.433087 +249.1275 2.670547 +249.1637 1.649532 +251.1436 0.723571 +251.1804 0.501825 +253.1592 2.015469 +257.1539 1.524553 +259.1482 1.15417 +259.1693 4.333453 +261.1639 3.608253 +263.1431 2.528525 +263.1794 5.030378 +265.1588 12.513822 +267.138 1.040453 +267.1734 1.117055 +268.1825 3.773815 +271.1696 1.068318 +277.1587 2.915291 +277.1952 4.095588 +279.1746 4.492434 +281.1538 2.282666 +281.19 5.874956 +283.1693 38.888746 +287.1796 9.573754 +295.1696 0.94334 +295.2058 6.016686 +297.1851 2.062175 +299.2005 0.615652 +305.19 29.960864 +323.2006 34.733282 +326.1887 0.478661 + +# SampleName = TESTOSTERONE +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +# InChIKey = MUMGGOZAMZWBJJ-DYKIIFRCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.006135999967682437 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.2162 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +77.0385 2.089411 +79.0542 13.122573 +81.0698 14.281149 +83.0491 2.933743 +91.0542 7.390177 +93.0699 7.550114 +95.0855 6.64714 +97.0647 93.6961 +105.0698 9.518647 +107.0855 4.213519 +109.0647 100 +111.0802 0.547036 +117.0698 1.940216 +119.0855 6.47704 +121.0649 1.27366 +121.1011 1.900401 +123.0804 17.453151 +129.0698 1.033553 +131.0854 2.892004 +133.101 2.930073 +135.117 0.650978 +137.0964 0.505042 +143.0854 1.788322 +145.1011 2.7315 +147.1169 1.840604 +149.0959 0.458997 +149.1323 0.283059 +155.0855 0.648472 +157.1009 1.834206 +159.1168 2.173138 +161.1326 0.718916 +169.1011 0.557081 +171.1165 0.998432 +183.1166 0.509347 +187.1477 0.462163 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03803599997809215 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1131 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +83.0603 3.579657 +85.076 3.35774 +94.0651 4.417504 +111.0552 7.113824 +118.0649 1.053944 +132.0441 0.490956 +145.0758 3.64587 +146.06 4.612489 +158.0604 2.092666 +159.0915 75.660986 +173.0708 31.866332 +176.1181 3.002936 +187.0864 100 +189.0895 9.953072 + +# SampleName = Norethisterone +# InChI = InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 +# InChIKey = VIKNJXKGJWUCNN-XGXHKTLJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04392800002506192 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.2006 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000010000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101001010110101100111000000000000000000000000000 +91.0543 6.261694 +93.0699 2.303717 +95.0856 2.047112 +105.0699 8.519343 +107.0492 5.285259 +107.0854 4.46045 +109.0648 10.869636 +109.1015 2.335494 +111.0806 2.799516 +117.0698 3.950069 +119.0855 15.756384 +121.0648 3.151378 +121.1012 3.746062 +123.0803 2.610744 +128.0617 1.634091 +129.07 7.924006 +131.0856 17.351589 +133.065 2.785224 +133.1012 10.205379 +135.0805 9.429178 +135.1168 3.276525 +137.0959 2.177845 +141.07 4.728156 +143.0856 16.173105 +145.1012 30.035962 +147.0803 5.012112 +147.1168 7.673205 +149.0961 10.262257 +149.1327 2.393243 +151.1111 1.23558 +155.0856 8.798075 +157.0647 4.14392 +157.1012 17.051454 +159.0804 6.38597 +159.1168 14.502304 +161.0959 6.012271 +161.1325 3.568244 +163.1118 8.884989 +167.0854 6.714399 +169.1012 25.324711 +171.1168 40.460076 +173.096 6.495011 +173.1324 18.789435 +175.1118 8.340002 +177.1273 2.143602 +179.0858 2.587311 +181.1012 15.955168 +183.1169 21.937041 +185.0962 15.910768 +185.1325 17.521425 +187.1117 13.161165 +187.1481 2.709701 +189.1274 7.796901 +191.1428 1.622773 +193.1014 7.110734 +195.1169 19.580218 +197.0963 2.867567 +197.1325 21.778013 +199.1119 10.743256 +199.1481 11.336778 +201.1274 9.548086 +203.1428 3.356909 +207.1168 22.139742 +209.1325 7.862775 +211.1117 7.714413 +211.1481 18.520496 +213.1274 5.410115 +213.1637 13.838554 +215.1431 4.765518 +219.1164 1.443287 +221.1325 39.733209 +222.1405 2.206211 +223.1481 58.399746 +225.1273 12.417467 +225.1637 6.199374 +227.143 4.084937 +229.1586 5.971861 +231.1743 37.842077 +233.132 1.171737 +234.1404 2.697077 +235.1482 24.818972 +237.1639 11.502408 +239.1431 12.187414 +239.1794 33.73922 +241.1588 14.901903 +248.1561 5.458143 +253.1587 18.008881 +253.1949 9.606705 +255.1744 3.433303 +257.19 12.00372 +261.1636 2.138886 +263.1793 54.366971 +266.167 1.838679 +271.1699 1.250743 +281.1899 100 + +# SampleName = Michler's ketone +# InChI = InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +# InChIKey = VVBLNCFGVYUYGU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03925999993725782 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1648 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000000110000001000000000000000000100000000010010000000101000001101100111010101010111111000000000000000000000000000 +91.0543 0.123481 +120.0809 0.809063 +148.0757 100 +199.0619 0.150913 +269.1651 70.004482 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LUJOEAJASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04380000001447115 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.2319 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +245.0847 12.732798 +249.1848 100 +273.2211 15.468692 + +# SampleName = Phenylbenzimidazolesulfonic acid +# InChI = InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) +# InChIKey = UVCJGUGAGLDPAA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010819999999966967 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.0485 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000011100000001001000100111110110101000101010101010000100000001000011001100000100000001110111000110000110100101110101100001001011111000000000000000000000000000 +108.0444 3.764745 +182.0838 2.834274 +193.076 19.000071 +194.0838 100 +195.0916 8.384391 +210.0786 0.823118 +211.0864 3.039803 +226.0736 7.451319 +275.0486 7.688557 + +# SampleName = Tri(butoxyethyl)phosphate +# InChI = InChI=1S/C18H39O7P/c1-7-10-13-20-16(4)23-26(19,24-17(5)21-14-11-8-2)25-18(6)22-15-12-9-3/h16-18H,7-15H2,1-6H3 +# InChIKey = BGNTUSKZDOUZCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016217999927903293 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.2506 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000000000000000000000000010000000000001000101100101110100001101000101000001011000011110001010101100010000000000000000000000000000 +98.9839 0.251928 +101.096 0.640468 +124.9993 0.179743 +143.0103 1.182556 +199.0729 40.096896 +225.0885 1.574748 +243.0992 1.281015 +299.1616 100 +343.189 0.357915 + +# SampleName = Monoethyl phthalate +# InChI = InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12) +# InChIKey = YWWHKOHZGJFMIE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0506 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100101000000001001000000000101110001010001001110101101111000000000000000000000000000 +77.0397 12.138673 +121.0295 29.556286 +121.0659 100 +147.0087 19.340204 +149.0608 63.696747 +165.0193 12.715417 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0574 100 +108.0809 3.747462 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +84.0807 0.204446 +94.0413 0.181277 +94.0651 0.183246 +98.06 0.137769 +104.0621 0.114262 +106.0651 0.516876 +112.0757 0.490131 +118.0651 0.81513 +119.0729 0.242025 +120.0807 0.368507 +121.0885 4.558279 +122.06 0.282376 +124.0756 1.678882 +130.9131 0.108939 +183.9756 8.406778 +184.9833 100 +197.9912 0.124164 +200.0068 39.21918 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +72.0444 0.130841 +82.0651 0.139961 +84.0808 0.343797 +94.0412 0.127627 +94.0651 0.353066 +96.0808 0.161277 +104.0494 0.164417 +105.0573 0.195825 +106.0651 2.146764 +111.0678 0.151834 +112.0757 0.34518 +118.0651 1.366653 +119.0729 0.284057 +120.0807 0.892127 +121.0886 2.914417 +122.06 0.468882 +123.0678 0.11315 +124.0756 1.497992 +155.9569 0.311554 +183.9756 35.763478 +184.9833 100 +200.0068 12.569217 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026776000026984548 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +134.0714 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.0634 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +133.0635 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0532 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +133.0636 100 + +# SampleName = 2-Aminobenzimidazole +# InChI = InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) +# InChIKey = JWYUFVNJZUSCSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 133.0634 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000001011100010000000000001000010001100000000000011110000000010101010000101000101100001010011101000000000000000000000000000 +133.0635 100 + +# SampleName = 3-(Trifluoromethyl)benzylamine +# InChI = InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 +# InChIKey = YKNZTUQUXUXTLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04008400000543588 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.0682 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000101000000000000000100000110000100000000010000000000010001000001000101101011010011101000000000000000000000000000 +109.045 1.759376 +139.0358 0.265436 +159.0418 100 +176.0685 0.160664 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +104.0497 0.170321 +131.0604 100 + +# SampleName = 3-bromo-N,N-dimethylaniline +# InChI = InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3 +# InChIKey = USEXQPWLCGBYNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0374199999839675 +# MSLevel = MS2 +# IonizedPrecursorMass = 200.0069 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000010000000000111000001000000000000010000100000000010000000000111000000001000111000001010111101000000000000000000000000000 +72.0444 0.110144 +84.0808 0.153446 +94.0413 0.166934 +112.0756 0.397181 +118.0652 0.20327 +121.0885 3.944016 +122.06 0.152752 +124.0756 1.063445 +183.9756 0.628181 +184.9834 58.514143 +198.999 0.12258 +200.0068 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0574 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +116.0496 6.733427 +165.07 1.841742 +166.078 0.779627 +167.0856 100 +177.0699 1.342411 +178.0777 3.673315 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.0964 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +116.0496 6.613213 +165.0701 1.333639 +167.0856 100 +177.07 1.981852 +178.0778 3.540454 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.04 100 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.04 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 100 +166.0776 36.586078 +178.0775 15.688377 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +128.062 13.532914 +129.0701 6.357325 +156.0808 100 +166.0652 11.428258 +167.0729 29.36092 +169.0886 9.700628 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +129.0699 11.523506 +156.0808 100 +166.0651 8.07658 +167.0729 25.631869 +169.0886 9.505711 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +153.0698 4.240809 +154.0778 4.136113 +168.0806 29.570955 +169.0882 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +92.0495 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +128.0622 1.759646 +129.0699 1.836169 +156.0808 15.52508 +166.0652 1.560583 +167.073 5.333285 +169.0887 2.542437 +184.0995 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0573 8.196816 +141.0699 14.862974 +143.0729 2.094636 +144.0808 1.519796 +151.0543 3.137551 +152.062 1.690565 +153.0572 1.91183 +156.0807 2.092875 +158.0965 2.047956 +167.0729 69.32489 +168.0807 100 +169.0648 6.256116 +169.0886 12.870897 +170.0838 1.16485 +179.0603 2.36591 +184.0994 25.032882 +185.1072 18.483962 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +83.0476 2.819388 +168.0806 8.92823 +169.0882 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +92.0495 3.682736 +109.076 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0697 16.919074 +154.0651 100 +169.0886 54.214431 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +92.0496 2.199191 +93.0574 6.96592 +115.0542 3.489056 +130.0653 1.652118 +140.0494 1.080476 +141.0699 23.438884 +143.073 2.206303 +144.0809 1.768497 +151.0543 4.752321 +152.0622 3.100665 +153.0573 4.106695 +156.0811 1.090267 +166.0652 1.529089 +167.0729 100 +168.0807 36.606966 +169.0648 8.947778 +169.0761 1.601779 +169.0886 10.175575 +179.0604 3.717473 +183.0915 2.212029 +184.0994 21.698189 +185.1073 3.121447 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0698 29.901176 +154.0651 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +106.0652 0.836438 +107.0729 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0572 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 49.32822 +92.0494 100 +93.0573 56.972839 +171.9755 44.572548 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0386 12.245242 +79.0542 9.505134 +91.0542 26.20767 +95.049 13.585153 +105.0446 10.388036 +106.0651 100 +107.0491 94.63906 +107.0729 37.634834 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +108.0445 0.268029 +128.0622 0.352217 +129.0701 0.174017 +156.0809 2.547412 +167.0731 0.273081 +169.0503 0.260797 +183.0918 0.661348 +184.0758 14.102266 +184.0995 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +128.0621 9.949654 +129.0701 16.509353 +156.0809 100 +167.0731 39.82072 +169.0888 11.428922 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +139.0547 2.798445 +169.0883 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0697 20.584317 +154.0776 14.564943 +167.0728 13.299697 +168.0806 100 +169.0883 94.476582 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +129.0699 11.174312 +156.0808 100 +166.0651 10.636356 +167.073 25.880364 +169.0886 11.16917 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +83.0481 74.748787 +141.0698 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0495 0.114711 +143.0856 0.479796 +153.0699 2.021135 +155.073 0.113633 +169.0887 0.405744 +170.0964 100 +181.076 0.146677 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 0.90535 +92.0495 5.814386 +93.0573 9.534435 +103.0542 0.316148 +104.0495 0.312578 +110.0601 3.407915 +115.0543 1.01414 +128.0621 8.511169 +129.07 1.592695 +141.0699 0.799009 +143.0731 0.614044 +143.0856 7.923742 +151.0544 0.701584 +152.0621 31.183313 +153.0699 68.357717 +154.0652 1.290891 +154.0777 1.514007 +155.0604 1.150604 +155.073 4.006327 +168.0808 1.950817 +169.0649 1.541764 +169.0886 16.256093 +170.0964 100 +179.0604 0.939064 +181.076 1.526238 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +170.0964 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +92.0496 1.061519 +93.0573 1.128198 +110.0601 0.658794 +128.0621 1.161776 +129.0699 0.455816 +143.0856 3.725571 +152.0621 2.554401 +153.0699 18.570926 +154.0652 0.242281 +155.073 1.332021 +168.0808 0.388233 +169.0886 3.459234 +170.0964 100 +181.076 0.74075 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0702 0.167906 +192.0809 0.481907 +193.0885 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.07 0.992822 +192.0809 0.785203 +193.0884 100 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0698 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0682 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +108.0443 6.856838 +108.0681 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +67.0542 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0682 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 1.230519 +108.0444 5.018225 +108.0682 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0544 0.234149 +141.0699 1.297022 +152.0622 1.163471 +153.0699 1.981116 +164.0619 0.215089 +165.0699 66.562968 +166.0777 19.030771 +167.0729 2.309107 +169.0516 0.285395 +176.062 8.852848 +178.0651 3.038746 +178.0776 0.626342 +190.065 0.356581 +191.0729 5.137337 +192.0807 24.977773 +193.0885 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +152.0622 0.16006 +153.0699 0.428092 +165.0699 12.323181 +166.0777 7.406469 +167.073 0.538273 +176.0621 1.438444 +178.0651 0.88867 +178.0778 0.356471 +191.0729 0.598191 +192.0807 10.131399 +193.0885 100 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +165.0699 2.420931 +166.0777 0.876803 +178.0777 0.197898 +192.0807 2.14996 +193.0884 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +81.07 54.495244 +92.0496 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0573 0.835653 +144.0807 1.601629 +156.0811 0.352791 +157.1012 0.792877 +158.0964 0.439199 +168.0807 100 +169.0884 0.866072 +170.0839 0.721109 +184.0994 0.823644 +185.1072 12.042178 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0386 4.754287 +67.0542 8.412412 +81.0699 5.115957 +92.0495 40.949328 +108.0682 6.483612 +109.076 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0573 0.768717 +144.0808 1.88766 +156.0806 0.781629 +157.1011 1.288952 +167.0729 0.511477 +168.0807 100 +169.0885 1.238355 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0697 26.156602 +167.0728 18.662671 +168.0805 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0682 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 2.047556 +81.0573 2.201772 +93.0573 0.963245 +107.0603 2.507898 +108.0681 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +109.076 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0682 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 7.913654 +81.0573 11.682899 +93.0573 2.342015 +107.0603 6.881445 +108.0681 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +92.0495 17.860544 +109.076 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +92.0496 1.262723 +93.0573 6.432805 +141.0699 3.330427 +144.0808 2.273215 +151.0542 0.882224 +158.0963 1.934428 +167.0729 14.074804 +168.0807 100 +169.0648 1.105969 +169.0886 5.356967 +172.0752 0.891302 +184.0994 16.666067 +185.1072 80.037314 + +# SampleName = 1H-1,2,3-Triazole +# InChI = InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) +# InChIKey = QWENRTYMTSOGBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.026904000009153606 +# MSLevel = MS2 +# IonizedPrecursorMass = 70.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001100001010110010000000000101000000000000000000000001110100000100000010000101000101100001000011001000000000000000000000000000 +70.04 100 + +# SampleName = Terbutylazine +# InChI = InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +# InChIKey = FZXISNSWEXTPMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 8.080000100108009E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 230.1167 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000001000000011011010000001001000000010100100110000101000011110000000010110011001100000111101011010110101000000000000000000000000000 +68.0244 100 + +# SampleName = Phenylindol +# InChI = InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H +# InChIKey = YBFCBQMICVOSRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000000010100000000001000010001000000000000000110010000000101010000001100101000001010011101000000000000000000000000000 +66.0465 0.382319 +89.0387 20.642922 +90.0465 14.136316 +91.0543 1.036109 +114.034 0.427856 +115.0417 3.278007 +115.0543 1.930444 +116.0495 0.849743 +117.0575 0.549672 +133.0523 0.748068 +139.0544 1.477815 +140.0496 0.337588 +140.0621 0.700065 +152.0621 2.263354 +153.0574 0.543865 +154.0652 0.467309 +163.0545 0.69647 +164.0622 2.628365 +165.0699 100 +166.0651 3.068297 +166.0777 2.02804 +167.0729 3.823163 +168.0571 0.773118 +169.0649 0.656878 +176.062 1.081853 +177.0573 1.383998 +178.0653 0.80969 +178.0779 0.41873 +179.0603 0.418384 +190.0651 5.400371 +191.0729 27.747065 +192.0807 18.941892 +193.0885 6.416776 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0387 17.100122 +81.0335 0.337069 +91.0544 0.562832 +95.0492 12.117504 +104.0495 39.343831 +105.0448 11.225316 +131.0605 100 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0387 7.923311 +90.0465 1.177806 +102.0464 0.933016 +115.0543 9.338397 +116.0496 1.17369 +128.0496 3.48576 +129.0446 1.385769 +139.0543 21.057751 +140.0495 10.904256 +140.0621 1.652582 +150.0464 2.086777 +152.0622 3.468358 +163.0542 16.540336 +164.0495 2.551444 +164.062 14.00189 +165.0699 46.585402 +166.0651 20.591929 +167.0729 5.374683 +168.057 5.720277 +169.0648 2.174439 +177.0573 4.269664 +178.0651 1.526072 +179.073 1.41588 +189.0572 1.51228 +190.0651 45.926926 +191.0728 100 +192.0807 11.349354 +193.0885 1.517334 + +# SampleName = Iminostilbene +# InChI = InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +# InChIKey = LCGTWRLJTMHIQZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0784 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000000000000001100000000000000000000001010001000000000000000110010000000001010000001100101100001010011101000000000000000000000000000 +89.0386 14.544409 +102.0465 1.742076 +115.0543 32.000177 +116.0495 3.402674 +128.0496 5.37451 +129.0449 4.003595 +139.0542 52.858313 +140.0495 33.505156 +150.0465 7.828336 +152.0621 3.653835 +163.0542 86.60072 +164.0495 14.172178 +164.0621 17.613527 +165.0699 33.468468 +166.0652 10.927721 +168.057 8.654431 +169.0648 2.947435 +177.0573 5.942106 +189.0573 11.168182 +190.0651 100 +191.0729 55.253286 + +# SampleName = Diphenylamine +# InChI = InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +# InChIKey = DMBHHRLKUKUOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0698 22.224242 +167.0729 45.836363 +168.0805 100 +169.0883 18.317223 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +77.0386 6.389 +89.0386 12.023153 +91.0543 5.008249 +95.0492 6.027286 +102.0465 7.303532 +103.0542 2.304292 +105.0448 4.653855 +115.0542 100 +117.0574 1.952714 +126.0464 10.670893 +127.0542 4.689891 +128.0495 5.470752 +128.062 1.812735 +129.0447 4.19597 +139.0542 60.206307 +140.0495 15.87295 +140.062 11.687115 +141.0698 13.52395 +150.0464 13.053227 +151.0543 3.170964 +152.062 8.408381 +153.0573 3.888085 +154.0651 1.877263 +155.0603 4.810951 +166.0651 66.882809 +167.0729 68.85782 +168.0807 2.370621 +169.0647 6.86434 +179.0604 3.165333 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0376 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +68.0256 4.259555 +83.0292 3.571196 +84.0369 42.250768 +91.0416 6.632 +110.04 5.850795 +111.0478 100 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 91.053601 +66.0464 2.219295 +92.0494 100 +93.0573 74.819636 +171.9754 22.591163 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +91.0543 3.099949 +115.0543 42.360104 +117.0575 4.061612 +126.0464 4.792468 +128.0621 6.157123 +139.0542 100 +140.0495 23.004586 +140.0621 4.736666 +150.0465 17.012046 +152.0622 3.400672 +166.0651 24.264585 +167.0729 9.390172 +169.0648 2.339129 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 9.019695 +67.0542 13.28092 +79.0542 0.894331 +80.0495 0.787085 +92.0495 5.032657 +93.0573 5.640507 +107.0729 10.699044 +108.0807 100 +110.06 6.270397 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0682 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 17.656366 +81.0573 23.780532 +91.0418 1.813125 +93.0572 3.229935 +107.0604 27.296875 +108.0682 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +77.0387 9.108518 +89.0387 27.212445 +90.0465 13.620757 +91.0542 4.399419 +93.0574 10.333424 +102.0465 8.199047 +103.0543 26.85211 +104.0497 5.332777 +106.0653 5.810824 +113.0386 13.436848 +114.0465 5.955591 +115.0543 71.922407 +116.0496 10.532875 +117.0574 34.648516 +127.0543 11.488682 +128.0496 4.965247 +128.0622 62.344764 +129.0448 5.237801 +129.07 12.571124 +130.0652 62.573571 +139.0543 100 +140.0496 39.841131 +140.0622 6.210013 +141.0574 12.774604 +141.07 3.275244 +145.0649 3.897771 +154.0652 47.682146 +155.0605 33.090328 +155.0731 4.441438 +156.0809 18.143069 +165.0573 5.347743 +166.0652 25.097639 +167.073 15.518556 +181.0761 23.105726 +182.0838 5.816868 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 7.524053 +66.0464 5.43693 +75.023 3.964114 +77.0386 14.641912 +78.0465 2.701902 +91.0543 3.033025 +92.0495 1.994614 +93.0573 12.74681 +95.0492 11.477058 +102.0464 15.126275 +103.0542 1.332705 +105.0447 7.576974 +115.0543 13.066554 +126.0464 41.678505 +127.0543 10.188655 +128.0621 10.03656 +129.0448 6.905504 +139.0542 1.697357 +141.0699 4.75186 +145.0649 2.425652 +150.0464 26.125972 +151.0542 17.780441 +152.062 100 +154.0651 1.688672 +155.0604 12.847871 +167.073 14.10207 +168.0806 1.876788 +169.0648 36.561387 +179.0603 16.429355 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0682 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 100 +81.0574 3.899547 +107.0604 22.527476 +108.0681 4.662867 + +# SampleName = 2-Aminoanthracene +# InChI = InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2 +# InChIKey = YCSBALJAGZKWFF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0886 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 0.340627 +128.0622 0.356502 +139.0544 0.853885 +140.0623 0.552909 +141.07 2.947555 +152.0622 3.519553 +153.07 2.424851 +164.0621 0.636988 +165.0699 100 +166.0652 1.349939 +166.0777 12.092847 +167.073 1.631646 +168.0572 0.325273 +169.0528 0.254375 +169.0648 0.430992 +176.0621 12.60052 +177.0574 0.640867 +178.0651 2.566127 +178.0778 0.557147 +179.0605 0.418529 +190.0651 0.901079 +191.073 8.178757 +192.0807 16.736302 +193.0885 32.915726 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0682 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 55.775043 +81.0573 44.368292 +91.0417 6.320589 +93.0573 4.419109 +107.0603 68.910547 +108.0682 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 111.0479 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +83.0292 98.421986 +84.037 100 +91.0416 26.792173 +110.0401 36.763218 +111.0478 54.711499 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0376 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +83.0292 100 +84.037 35.714492 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0682 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +80.0495 100 +81.0573 18.757666 +93.0572 4.098314 +107.0603 57.191622 +108.0682 23.527462 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +128.0621 9.949654 +129.0701 16.509353 +156.0809 100 +167.0731 39.82072 +169.0506 11.847243 +169.0888 11.428922 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +79.0542 8.585951 +103.0542 5.802847 +105.0698 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +118.0521 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0386 3.660554 +95.0491 2.11481 +105.0447 2.213611 +169.0506 0.662886 +183.0914 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +128.0622 1.759646 +129.0699 1.836169 +156.0808 15.52508 +166.0652 1.560583 +167.073 5.333285 +169.0887 2.542437 +184.0995 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +117.0443 0.973885 +118.052 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0413 4.194247 +117.0443 0.72097 +118.052 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0386 100 +95.0491 10.917624 +105.0447 14.108697 +155.0854 3.71364 +166.065 12.149034 +169.0508 2.889615 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +91.0413 0.737788 +117.0442 0.991401 +118.052 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0698 0.28806 +154.0652 1.059833 +168.0808 10.098632 +169.0886 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0386 100 +95.0491 8.829403 +105.0447 18.250355 +153.0696 1.235935 +155.0854 4.463882 +166.065 14.660861 +169.0508 1.747295 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +78.0336 1.145858 +91.0413 44.047283 +92.0366 1.079684 +96.044 1.813451 +117.0443 6.848927 +118.0521 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +78.0335 0.496544 +91.0413 17.562326 +92.0366 0.451331 +96.044 0.740181 +117.0443 2.392153 +118.052 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +139.0051 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +77.0386 100 +95.0492 7.153631 +105.0447 17.971709 +153.0699 1.185859 +155.0854 3.761157 +166.0651 11.852993 +169.0504 1.420153 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +139.0051 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +94.0284 1.606549 +103.0287 6.079417 +139.0051 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +76.0179 3.839479 +94.0283 5.1137 +103.0286 56.608905 +139.0052 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +76.0179 15.830068 +94.0284 3.845594 +103.0286 100 +139.0052 28.606996 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.0494 17.990749 +154.0651 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +53.0385 2.952909 +77.0386 100 +95.0492 9.927725 +105.0447 17.694831 +155.0855 3.995463 +166.065 11.759304 +183.0915 5.806174 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0447 14.988125 +129.0213 100 + +# SampleName = AZOBENZENE +# InChI = InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H +# InChIKey = DMLAVOWQYNRWNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02568000002156623 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.0917 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000100000000000000000000000010000110000000101000000101100001000001010011101000000000000000000000000000 +53.0385 3.14606 +77.0386 100 +95.0491 10.659226 +105.0447 20.006887 +153.0698 1.841615 +155.0856 3.446396 +166.065 10.122836 +169.0506 1.691009 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +168.0807 1.110686 +185.1072 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +154.0651 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0447 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0447 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0446 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +129.0213 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +129.0213 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +105.0446 0.426671 +105.0698 5.871841 +115.0542 0.911244 +117.0572 44.187904 +130.065 0.37877 +131.0727 1.438455 +132.0806 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +91.0542 1.221951 +105.0698 14.691607 +115.0542 2.157479 +117.0572 100 +130.065 0.750565 +131.0729 2.99631 +132.0806 70.817116 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0445 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0147 16.590779 +178.0409 9.760864 +193.077 7.684733 +203.0613 9.07102 +220.0876 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0444 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0544 38.289145 +106.0653 0.374424 +120.081 3.938245 +166.078 0.122997 +181.1014 21.500113 +196.1123 19.515807 +271.1488 0.158527 +288.1749 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0544 22.773278 +106.0653 1.141925 +120.081 10.212462 +153.0701 0.284902 +165.0701 0.5532 +166.078 3.517792 +179.0858 3.342873 +181.1014 100 +193.1014 0.271268 +196.1122 67.279805 +210.1279 0.469369 +271.1484 3.042178 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0544 23.999522 +106.0653 1.064613 +120.081 9.398802 +153.0702 0.40386 +165.0701 0.566066 +166.0779 3.335509 +179.0858 3.105144 +181.1014 100 +193.1014 0.43382 +196.1122 70.087094 +210.1279 0.43081 +271.1483 3.228674 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +108.0445 0.195119 +156.0809 0.564428 +169.0492 0.232683 +183.0918 0.247865 +184.0757 18.837135 +184.0994 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +154.0651 0.817126 +179.0603 0.105676 +180.0679 0.100185 +181.0758 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0544 100 +141.0702 0.387085 +153.07 0.400185 +165.0701 2.453549 +166.0779 5.356349 +178.078 0.187986 +179.0857 0.771979 +181.1014 1.867774 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0572 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +108.0444 0.366432 +128.0621 1.42592 +129.07 0.485521 +156.0808 4.365112 +166.0653 0.44155 +167.073 0.874737 +169.076 0.286801 +169.0886 0.480645 +183.0679 0.307728 +183.0917 2.460108 +184.0757 8.23594 +184.0994 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +128.062 13.532914 +129.0701 6.357325 +156.0808 100 +166.0652 11.428258 +167.0729 29.36092 +169.0886 9.700628 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +108.0445 0.195119 +156.0809 0.564428 +183.0918 0.247865 +184.0757 18.837135 +184.0994 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0541 19.001101 +93.0573 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0893 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +129.0699 11.523506 +156.0808 100 +166.0651 8.07658 +167.0729 25.631869 +169.0886 9.505711 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0544 100 +120.081 2.525599 +166.0779 1.003717 +179.0857 0.439226 +181.1014 24.636131 +196.1122 13.638451 +288.1749 5.349245 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0572 100 +108.0806 10.330799 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +127.0543 0.225699 +128.0495 0.106366 +145.0648 0.176723 +154.0651 7.514048 +155.0603 0.647539 +179.0604 1.228616 +180.0681 0.272796 +181.0759 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0544 22.573937 +106.0653 1.387305 +120.081 10.576873 +153.0701 0.359829 +165.0701 0.392354 +166.0779 3.332939 +179.0858 3.196028 +181.1014 100 +193.1014 0.509342 +196.1122 69.465678 +210.1278 0.359251 +271.1484 3.307698 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0573 0.839998 +144.0808 0.705005 +168.0807 27.209789 +169.0885 0.646113 +172.0758 0.592825 +184.0994 3.588655 +185.1072 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0698 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0544 100 +106.0653 0.145659 +120.0809 0.362532 +141.0701 0.23052 +153.0702 0.404545 +165.0701 1.213811 +166.0779 4.614531 +179.0857 0.740232 +181.1013 8.965969 +196.1122 1.544454 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +67.0542 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0544 23.716935 +106.0653 0.953204 +120.081 9.903642 +153.0702 0.231788 +165.0701 0.370813 +166.0779 3.430052 +179.0858 3.058676 +181.1014 100 +193.1014 0.410067 +196.1122 70.512447 +210.1276 0.377242 +271.1484 3.347406 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0699 100 +122.0964 9.589308 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +108.0445 0.268029 +128.0622 0.352217 +129.0701 0.174017 +156.0809 2.547412 +167.0731 0.273081 +169.0503 0.260797 +183.0918 0.661348 +184.0758 14.102266 +184.0995 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0995 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +129.0699 11.174312 +156.0808 100 +166.0651 10.636356 +167.073 25.880364 +169.0886 11.16917 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +95.0604 100 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +79.0543 2.565407 +103.0542 2.48048 +105.0698 100 +122.0965 1.864313 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0698 100 +122.0964 21.582894 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +144.0807 1.567549 +157.101 1.997744 +167.0723 0.80733 +168.0806 100 +169.0885 1.598878 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +105.0698 100 +122.0964 5.105462 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +103.0287 100 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +90.0335 76.351653 +91.0413 100 +117.0442 35.531166 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +63.0231 2.499283 +65.0387 82.495892 +91.0544 100 +115.0544 4.370304 +164.0624 2.183993 +165.0701 9.839776 +178.0777 1.772638 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +78.0335 6.137031 +90.0335 17.956839 +91.0413 100 +92.0365 5.808012 +117.0442 32.768848 +118.052 21.280575 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +77.0386 6.389 +89.0386 12.023153 +91.0543 5.008249 +95.0492 6.027286 +102.0465 7.303532 +103.0542 2.304292 +105.0448 4.653855 +115.0542 100 +117.0574 1.952714 +126.0464 10.670893 +127.0542 4.689891 +128.0495 5.470752 +128.062 1.812735 +129.0447 4.19597 +139.0542 60.206307 +140.0495 15.87295 +140.062 11.687115 +141.0698 13.52395 +150.0464 13.053227 +151.0543 3.170964 +152.062 8.408381 +153.0573 3.888085 +154.0651 1.877263 +155.0603 4.810951 +166.0651 66.882809 +167.0729 68.85782 +168.0807 2.370621 +169.0647 6.86434 +179.0604 3.165333 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +103.0542 0.157606 +127.0542 2.749645 +128.0495 1.228735 +129.0446 0.107779 +129.0573 0.127903 +141.0572 0.240336 +142.0526 0.197902 +145.0647 1.33404 +146.06 0.234645 +152.0494 0.184371 +153.0573 0.833794 +154.065 28.786473 +155.0603 5.401959 +170.0599 0.405262 +179.0603 5.511718 +180.0558 0.159522 +180.0681 1.087661 +181.0758 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.0229 57.953473 +77.0386 68.344977 +91.0543 3.531633 +95.0491 50.625999 +96.0444 4.616617 +99.0229 7.500725 +101.0386 11.95492 +102.0338 6.701086 +102.0464 5.246298 +103.0542 1.66087 +105.0447 39.573629 +115.0416 2.12986 +115.0542 2.600063 +119.0491 12.266858 +125.0386 13.49668 +126.0464 100 +127.0542 41.967697 +128.0495 40.621711 +129.0447 86.816731 +130.0399 11.21947 +140.0494 2.471251 +141.0571 1.427761 +142.0523 1.060122 +143.0491 1.3038 +145.0647 9.959503 +146.06 4.091234 +151.0416 4.028864 +152.0494 17.617973 +153.0447 7.199702 +153.0572 37.43528 +154.065 46.416521 +155.0603 47.205852 +170.0599 10.673037 +178.0524 0.939886 +179.0602 31.218257 +180.0555 2.739184 +181.0758 5.871041 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0386 14.666583 +79.0542 13.036876 +91.0542 15.956572 +95.0491 22.539588 +106.065 100 +107.0491 23.936816 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +63.023 0.861218 +65.0387 34.894786 +91.0544 100 +115.0544 1.907296 +141.07 0.645966 +152.0623 0.674566 +164.0623 0.473739 +165.07 10.556334 +178.0779 0.790843 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0339 100 +95.0604 8.661728 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0386 22.413998 +79.0542 14.484891 +91.0542 27.386786 +95.0491 11.117139 +105.0447 13.300328 +106.065 100 +107.0491 37.714405 +107.0729 10.446302 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +75.0229 4.675425 +77.0386 23.918006 +91.0542 1.426878 +95.0491 15.891283 +96.0444 0.907684 +99.0229 0.854686 +101.0386 1.962556 +102.0339 0.898254 +102.0464 0.809609 +103.0543 1.697075 +105.0447 11.141963 +115.0416 0.689958 +115.0542 1.007796 +119.0491 4.849696 +125.0386 3.976565 +126.0464 29.246309 +127.0542 48.104625 +128.0494 34.697054 +129.0447 32.317754 +129.0573 3.705123 +130.0399 2.073155 +140.0493 0.72319 +141.0573 2.389899 +142.0525 1.483913 +143.0492 0.837938 +145.0647 15.328144 +146.06 4.928156 +151.0416 0.995235 +152.0494 8.533017 +153.0447 2.962469 +153.0572 28.278874 +154.065 100 +155.0602 61.907023 +170.0599 9.501017 +178.0526 0.538809 +179.0602 35.983119 +180.0555 1.989414 +180.0681 3.479098 +181.0758 43.984607 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +78.0336 1.397566 +90.0335 1.040002 +91.0413 91.41133 +92.0365 2.965632 +96.044 2.598393 +117.0442 20.431064 +118.052 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +76.0179 40.599853 +94.0284 2.00968 +103.0286 100 +139.0051 6.480083 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +75.0228 4.542652 +89.0382 100 +90.046 34.008088 +98.9992 73.709519 +102.046 9.653406 +115.0537 40.609838 +116.0615 13.105476 +122.999 5.353345 +125.0147 90.48993 +129.0441 10.973941 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +76.0179 67.662365 +94.0284 2.25367 +103.0286 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0338 100 +95.0604 35.421829 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +77.0386 4.66833 +89.0385 80.805904 +90.0463 93.295702 +95.0491 4.733454 +103.0542 6.614111 +105.0447 5.385761 +105.0698 3.994602 +117.0572 100 +130.065 15.024046 +131.0728 3.387924 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +91.0542 0.602105 +93.0573 1.863217 +102.0464 1.168599 +103.0542 0.999067 +104.0494 0.597908 +115.0542 14.697301 +116.062 1.108237 +117.0573 0.684579 +127.0542 1.226495 +128.0495 1.9228 +128.0621 4.118938 +130.0651 3.844085 +139.0543 0.981802 +140.0493 0.626294 +140.062 1.176691 +141.0698 45.7691 +142.0776 2.291246 +143.0729 4.955438 +145.0647 1.162845 +151.0541 2.880414 +152.062 5.574203 +153.0573 2.010595 +153.0698 2.038418 +154.065 10.969959 +155.0603 5.485023 +166.0651 3.253793 +167.0728 100 +168.0806 59.079071 +169.0646 6.005001 +169.0884 13.49283 +179.0603 4.194747 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0573 5.527489 +115.0542 9.169147 +128.0623 2.474374 +130.0653 1.020943 +140.0621 2.301161 +141.0699 16.231772 +143.0729 2.398934 +151.0542 3.947415 +152.0621 6.547251 +153.0573 3.53626 +156.081 1.471043 +166.065 5.678551 +167.0729 100 +168.0808 11.014306 +169.0648 7.512272 +169.0886 4.425931 +179.0604 4.300923 +183.0917 2.882987 +184.0994 13.692579 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +76.0179 100 +103.0286 34.333487 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0784 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +77.0386 1.225803 +89.0387 1.242863 +91.0543 2.326811 +93.0573 1.223349 +95.0493 0.94297 +102.0464 4.11267 +103.0543 3.212817 +104.0495 0.610477 +105.0447 1.38571 +115.0542 46.53476 +116.062 1.66679 +117.0573 1.71984 +126.0465 3.629267 +127.0542 4.172672 +128.0495 4.316805 +128.0621 4.196568 +129.0447 2.10141 +130.0652 3.571018 +139.0542 10.636575 +140.0495 3.35251 +140.062 8.083019 +141.0699 31.989591 +143.073 1.922397 +145.0649 1.757114 +150.0464 3.236362 +151.0543 4.726769 +152.0621 8.19794 +153.0573 3.921272 +154.0651 3.157606 +155.0604 8.771083 +166.0651 28.604013 +167.0729 100 +168.0807 11.487877 +169.0647 7.282604 +179.0603 4.395503 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +77.0386 20.12301 +79.0542 58.821567 +95.0491 20.943362 +103.0542 52.318629 +105.0447 10.763809 +105.0699 100 + +# SampleName = o-Phenanthroline +# InChI = InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H +# InChIKey = DGEZNRSVGBDHLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02425599998900907 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.076 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +77.0386 0.82089 +95.0492 0.646265 +103.0542 0.459635 +105.0447 0.462614 +119.0491 0.234028 +125.0386 0.193708 +126.0464 1.568957 +127.0542 12.596074 +128.0495 7.418773 +129.0447 1.278564 +129.0573 0.478409 +141.0573 0.933059 +142.0525 0.582393 +145.0648 5.013545 +146.06 1.452938 +152.0495 1.098969 +153.0448 0.318428 +153.0573 4.963226 +154.0651 70.763438 +155.0603 20.46413 +170.06 1.773062 +179.0603 15.514811 +180.0557 0.401206 +180.0681 2.929532 +181.0759 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +77.0386 1.643255 +79.0542 1.99966 +89.0386 11.358188 +90.0464 31.270265 +91.0542 1.485528 +95.0491 2.375925 +103.0542 3.985534 +105.0698 4.621039 +117.0572 100 +130.065 6.930164 +131.0729 2.482116 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0385 47.583857 +66.0464 1.664231 +79.0541 1.208357 +91.0542 100 +93.0572 41.102751 +107.049 1.724169 +108.0806 2.213038 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +103.0286 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0573 5.092542 +115.0543 20.01459 +117.0574 2.590316 +128.0621 3.84011 +139.0543 6.327309 +140.0493 1.221577 +140.0621 7.238732 +141.0699 14.379278 +143.073 2.626218 +150.0464 4.427958 +151.0542 5.1125 +152.062 7.98051 +153.0573 4.944691 +166.0652 19.819826 +167.0729 100 +168.0808 5.359912 +169.0648 7.709928 +169.076 1.707684 +169.0886 3.302043 +179.0603 3.261094 +183.0917 3.711185 +184.0995 6.293587 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +78.0335 1.619457 +90.0335 6.039598 +91.0413 100 +92.0365 2.907787 +96.044 3.388484 +117.0442 25.218288 +118.052 59.213435 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +66.0337 44.734145 +67.029 3.98775 +67.0416 12.18486 +84.0444 5.518706 +93.0447 100 +94.0525 22.138537 +129.0213 23.979747 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +91.0543 6.114866 +93.0574 9.930693 +115.0543 83.523988 +117.0573 4.721818 +126.0465 5.232899 +128.0621 10.124529 +130.0652 6.256376 +139.0542 93.851566 +140.0495 19.210441 +140.062 18.555218 +141.0698 12.399545 +150.0464 23.715388 +151.0542 4.377258 +152.0621 22.48886 +156.0807 4.817584 +166.0651 100 +167.0729 93.75942 +169.0648 10.922907 +179.0603 5.222697 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +91.0542 0.602105 +93.0573 1.863217 +102.0464 1.168599 +103.0542 0.999067 +104.0494 0.597908 +115.0542 14.697301 +116.062 1.108237 +117.0573 0.684579 +127.0542 1.226495 +128.0495 1.9228 +128.0621 4.118938 +130.0651 3.844085 +139.0543 0.981802 +140.0493 0.626294 +140.062 1.176691 +141.0698 45.7691 +142.0776 2.291246 +143.0729 4.955438 +145.0647 1.162845 +151.0541 2.880414 +152.062 5.574203 +153.0573 2.010595 +153.0698 2.038418 +154.065 10.969959 +155.0603 5.485023 +166.0651 3.253793 +167.0728 100 +168.0806 59.079071 +169.0646 6.005001 +169.0884 13.49283 +179.0603 4.194747 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +77.0386 1.225803 +89.0387 1.242863 +91.0543 2.326811 +93.0573 1.223349 +95.0493 0.94297 +102.0464 4.11267 +103.0543 3.212817 +104.0495 0.610477 +105.0447 1.38571 +115.0542 46.53476 +116.062 1.66679 +117.0573 1.71984 +126.0465 3.629267 +127.0542 4.172672 +128.0495 4.316805 +128.0621 4.196568 +129.0447 2.10141 +130.0652 3.571018 +139.0542 10.636575 +140.0495 3.35251 +140.062 8.083019 +141.0699 31.989591 +143.073 1.922397 +145.0649 1.757114 +150.0464 3.236362 +151.0543 4.726769 +152.0621 8.19794 +153.0573 3.921272 +154.0651 3.157606 +155.0604 8.771083 +166.0651 28.604013 +167.0729 100 +168.0807 11.487877 +169.0647 7.282604 +179.0603 4.395503 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0385 100 +66.0463 7.686295 +91.0542 87.139165 +93.0572 48.768412 + +# SampleName = BETA-PHENYL-ETHYLAMINE +# InChI = InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 +# InChIKey = BHHGXPLMPWCGHP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 122.0964 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001100000100010000000000000001000001001101101011010011101000000000000000000000000000 +77.0386 5.428855 +79.0542 22.284542 +103.0542 15.655634 +105.0447 6.893094 +105.0698 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0148 12.237337 +203.0613 14.884977 +220.0876 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0148 10.901643 +193.077 7.191345 +203.0611 8.573446 +220.0876 100 +289.12 33.943894 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0148 16.849128 +151.0304 5.190209 +203.0613 11.68305 +220.0876 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +91.0542 0.428034 +105.0699 0.955787 +117.0572 12.177789 +132.0807 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0698 29.901176 +154.0651 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0147 20.489729 +166.0413 6.960345 +178.0409 11.061512 +203.0611 13.324638 +220.0875 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0376 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +83.0491 1.104915 +84.037 0.943493 +111.0478 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0376 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +84.037 3.583893 +91.0416 1.534461 +111.0478 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 39.688499 +93.0573 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +103.0544 8.786938 +127.0544 46.732861 +153.0575 20.208278 +154.0653 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +82.0397 0.761593 +98.9993 0.665633 +115.0537 2.252224 +116.0615 1.990327 +125.0147 100 +128.0491 0.694111 +130.0647 1.658454 +137.0146 0.741938 +149.0147 1.239627 +150.0098 2.065842 +151.0302 12.638996 +164.0254 7.092865 +178.0411 2.022334 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0148 100 +151.0302 16.211123 +164.0255 6.395388 +193.077 23.212187 +203.0611 10.219987 +220.0876 91.339119 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0148 100 +151.0302 23.704115 +164.0254 7.792781 +166.0411 4.24991 +178.0411 4.165322 +193.077 4.463538 +203.0611 2.745774 +220.0876 13.17305 +289.1202 7.893979 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +91.0544 14.216475 +106.0653 0.771715 +120.081 7.114119 +165.0701 0.248753 +166.0779 1.720025 +179.0858 1.763548 +181.1014 66.358181 +193.1015 0.262998 +196.1122 45.586772 +210.1278 0.26178 +271.1485 1.992118 +288.1749 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +104.0494 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0541 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +125.0148 100 +149.0146 0.72614 +150.0099 1.501781 +151.0302 25.99602 +164.0254 8.658602 +166.0411 2.026673 +178.041 3.709163 +203.0613 1.061122 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +82.0398 0.992049 +89.0383 2.899529 +115.0538 2.113704 +116.0616 5.670972 +125.0147 100 +128.049 2.265359 +129.0441 0.913326 +130.0646 1.771908 +137.0147 1.224533 +150.0098 2.670847 +151.0302 5.191383 +164.0255 3.48071 +178.0408 0.678035 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0376 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +68.0257 2.235201 +83.0292 1.076673 +84.037 17.81785 +91.0416 2.665338 +110.04 1.867546 +111.0478 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0471 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +66.0464 0.555003 +89.0386 0.566715 +90.0464 5.89221 +94.0412 0.17415 +116.0496 0.13268 +117.0572 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0445 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +128.0494 17.990749 +154.0651 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0444 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 +128.026 31.669871 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0445 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +117.0572 1.743042 +132.0807 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +66.0464 1.303165 +79.0542 0.344003 +92.0495 2.649389 +106.0651 17.117645 +107.0729 100 +110.06 0.795306 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +154.0652 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +154.0653 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +117.0572 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0698 0.28806 +154.0652 1.059833 +168.0808 10.098632 +169.0886 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +117.0572 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +119.0603 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0494 54.671333 +93.0573 100 +128.0261 89.60883 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +92.0495 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +91.0539 0.758763 +93.0573 1.108996 +144.0807 2.000622 +157.1013 0.956572 +168.0807 100 +169.0886 0.710667 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0387 8.170153 +79.0542 13.034173 +91.0542 15.712968 +95.049 5.071532 +106.0651 50.541418 +107.049 100 +107.0729 42.775314 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.0886 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +141.0697 16.919074 +154.0651 100 +169.0886 54.214431 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +66.0464 0.490322 +92.0494 0.33615 +106.0651 5.783266 +107.0729 100 +110.0601 0.237034 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +154.0652 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0627 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +79.0542 100 + +# SampleName = O-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AKCRQHGQIJBRMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +92.0495 41.736806 +93.0573 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +67.0542 0.412793 +95.0604 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +107.049 100 +107.0728 75.379596 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +67.0416 0.746447 +67.0542 0.695227 +78.0338 0.888099 +95.0603 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +67.0416 0.64219 +67.0543 0.869508 +78.0339 3.535935 +95.0604 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +106.0651 1.601475 +107.0729 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 + +# SampleName = (1,1'-BIPHENYL)-4,4'-DIAMINE +# InChI = InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +# InChIKey = HFACYLZERDEVSX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024383999971178127 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1073 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000010101000000101100101100001010011101000000000000000000000000000 +93.0573 1.351426 +144.0807 1.886677 +157.1011 0.604719 +158.0964 0.660034 +168.0807 100 +169.0883 0.691758 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +129.0213 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0446 2.602813 +129.0213 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +66.0338 0.766869 +93.0446 10.695037 +94.0526 0.346714 +129.0213 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +128.0261 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +65.0387 0.49553 +91.0543 100 +141.0701 0.587884 +153.07 0.322439 +165.07 4.166009 +166.0779 3.238597 +179.0857 0.539405 +181.1013 0.261029 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +103.0544 2.655962 +127.0545 3.682141 +153.0575 3.279386 +154.0653 100 + +# SampleName = P-CHLOROANILINE +# InChI = InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = QSNSCYSYFYORTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04712800000561401 +# MSLevel = MS2 +# IonizedPrecursorMass = 128.0262 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +93.0573 11.604192 +128.0262 100 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +107.0731 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 0.298827 +85.1011 1.337355 +270.3149 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0376 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +83.0492 1.313772 +111.0478 100 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 134.0376 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +83.0493 1.123141 +111.0478 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 40.629113 +104.0494 100 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 3.621976 +66.0464 1.276106 +75.0229 0.469216 +77.0386 3.678896 +78.0464 0.378357 +91.0543 1.364845 +92.0495 1.563963 +93.0573 15.931517 +95.0492 2.329334 +102.0464 1.79281 +103.0543 1.071615 +105.0447 2.16293 +115.0543 4.30995 +116.0621 0.574252 +126.0464 7.481425 +127.0543 8.322252 +128.0621 9.352169 +129.0448 1.868535 +130.0651 0.801875 +141.0699 3.666211 +142.0777 0.439069 +143.0728 1.10997 +145.0648 2.833472 +150.0464 5.356104 +151.0542 5.583489 +152.062 100 +153.0699 2.281786 +154.0651 2.765179 +155.0603 14.980549 +167.0729 6.749096 +168.0807 6.03396 +169.0647 11.549036 +169.0886 2.42655 +179.0603 6.216154 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0444 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0444 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +82.0397 1.648459 +89.0382 9.736894 +90.046 1.659247 +98.9992 3.677626 +102.046 1.414418 +115.0538 3.486966 +116.0615 7.461981 +125.0147 100 +128.049 3.345195 +129.0441 1.784798 +130.0647 1.274025 +137.0146 1.558791 +150.0098 2.028937 +151.0303 1.672942 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 3.674075 +77.0386 0.503523 +91.0543 0.551979 +92.0495 6.472647 +93.0573 18.166258 +103.0543 0.820866 +104.0495 0.456776 +110.0601 1.560509 +115.0543 1.823979 +127.0543 1.50549 +128.0621 12.232014 +129.07 0.523144 +130.0651 0.44455 +141.0698 1.193879 +142.0777 0.358899 +143.073 1.494613 +143.0855 1.085708 +145.0648 1.791998 +151.0543 2.858288 +152.0621 100 +153.0699 27.261028 +154.0651 2.923824 +154.0777 1.638451 +155.0603 9.333317 +155.073 1.386779 +167.073 0.780367 +168.0808 6.663525 +169.0648 6.284511 +169.0886 16.387632 +170.0964 7.765437 +179.0604 4.262507 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0385 33.30383 +66.0464 4.79839 +67.0542 21.276262 +79.0542 3.627631 +92.0494 23.045316 +93.0572 31.290393 +106.0651 8.500729 +107.0729 44.95596 +108.0807 100 +110.0599 10.77691 + +# SampleName = 2,6-DIMETHYLPYRIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 +# InChIKey = OISVCGZHLKNMSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000100000000100000000000000010000001000011000001000111101000000000000000000000000000 +65.0386 77.933445 +66.0464 30.450539 +67.0542 25.369122 +79.0543 8.81082 +80.0495 7.673769 +92.0495 62.833534 +93.0573 63.90923 +106.0651 39.247234 +107.0729 100 +108.0807 75.518095 +110.06 12.526098 + +# SampleName = 2-Aminobiphenyl +# InChI = InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +# InChIKey = TWBPWBPGNQWFSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0964 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010000000000000000000001000000000000000000000000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 4.08767 +66.0464 0.367665 +77.0386 0.692769 +91.0543 1.054004 +92.0495 3.868967 +93.0573 18.178333 +95.0492 0.634387 +103.0543 1.280463 +104.0495 0.318188 +105.0448 0.404016 +110.0601 0.74028 +115.0543 2.255865 +116.0621 0.360815 +127.0543 3.505346 +128.0621 11.031009 +130.0652 0.582501 +141.0699 1.60212 +142.0775 0.581109 +143.073 1.357695 +143.0855 0.34665 +145.0648 2.42993 +150.0465 0.624818 +151.0543 3.495203 +152.0621 100 +153.0699 9.737375 +154.0651 3.988362 +154.0776 0.961259 +155.0604 11.93731 +155.0729 0.821224 +167.0729 1.809288 +168.0807 7.689894 +169.0648 7.117735 +169.0886 11.140504 +170.0964 1.248686 +179.0603 4.503818 + +# SampleName = 4-Fluoroaniline +# InChI = InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 +# InChIKey = KRZCOLNOCZKSDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 111.0479 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +83.0292 100 +84.037 35.714492 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0385 100 +66.0464 3.427331 +92.0494 76.444655 +93.0572 61.414477 +171.9755 11.296878 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 100 +66.0464 9.435525 +76.0308 4.084001 +92.0494 35.442399 +93.0573 37.497703 + +# SampleName = 2-Bromoaniline +# InChI = InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +# InChIKey = AOPBDRUWRLBSDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03729200000179844 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.9756 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000000000000000000000001001000000000000000000010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +65.0386 100 +66.0464 13.896689 +76.0307 9.077676 +92.0494 22.938941 +93.0573 24.051269 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0385 51.091586 +79.0542 22.508955 +91.0542 29.067384 +95.0491 31.49828 +105.0447 24.171731 +106.065 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 107.073 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +77.0385 83.402471 +106.0651 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0385 13.745162 +79.0542 0.828286 +91.0542 100 +93.0572 35.397683 +107.049 3.640075 +108.0807 10.03299 +119.0604 0.995706 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +65.0387 8.579755 +91.0543 100 +115.0544 0.445545 +141.07 0.844282 +152.0624 0.424856 +165.07 6.823345 +166.078 0.393172 +178.078 0.632465 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +78.0338 11.290881 +95.0604 100 + +# SampleName = 2-AMINOPYRIDINE +# InChI = InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +# InChIKey = ICSNLGPSRYBMBD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 95.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000000010000001000000000000010000000000000000000000110000000000101010000101000101100001010011101000000000000000000000000000 +67.0542 1.885447 +78.0338 44.042917 +95.0604 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +65.0387 2.330553 +91.0543 100 +115.0543 0.206895 +141.0701 0.599834 +153.0698 0.172405 +165.07 5.344841 +166.0778 1.455024 +178.0779 0.591219 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +79.0542 0.791044 +90.0463 0.655983 +91.0541 1.740269 +103.0541 0.688742 +105.0698 12.923654 +115.0542 1.381465 +117.0572 100 +130.065 1.966728 +131.0728 3.372625 +132.0806 29.374676 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +77.0385 0.790435 +79.0542 1.277016 +89.0386 0.735356 +90.0463 4.37179 +91.0541 2.228437 +103.0542 0.913348 +105.0446 0.685108 +105.0698 10.506357 +115.0541 1.379154 +117.0572 100 +130.065 2.655832 +131.0728 3.798435 +132.0806 11.302976 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +66.0338 14.441795 +84.0443 3.180979 +93.0447 68.879707 +94.0525 9.992629 +129.0213 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +66.0338 4.915754 +84.0443 0.739015 +93.0447 32.797764 +94.0525 2.185356 +129.0214 100 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +66.0338 61.498554 +67.029 26.527912 +67.0416 28.044869 +93.0447 100 +94.0525 25.438612 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0445 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +77.0387 8.024384 +95.0494 11.861316 +105.0449 8.503429 +126.0466 26.998222 +127.0544 100 +129.0449 12.734061 +153.0574 22.663957 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +103.0544 8.898017 +127.0545 100 +153.0575 32.599584 +154.0653 30.221693 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +75.0231 13.816383 +77.0387 62.812757 +95.0493 50.964563 +105.0449 46.581462 +126.0466 100 +127.0545 88.457301 +129.0449 55.820429 +153.0574 19.464533 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +75.0231 41.215828 +77.0387 74.368552 +95.0493 49.506061 +105.0449 50.155981 +126.0466 100 +127.0545 17.044304 +129.0449 48.782257 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +82.0397 2.473213 +89.0382 32.935486 +90.0461 7.36796 +98.9992 16.344797 +102.046 2.107078 +115.0538 7.094372 +116.0616 10.980109 +122.9992 2.156616 +125.0148 100 +128.0489 2.066884 +129.0442 3.899022 +130.0647 2.15245 +137.0147 1.5903 +150.0098 1.922321 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +75.0227 6.296279 +89.0382 100 +90.046 23.335475 +98.9992 42.720682 +102.046 6.384685 +115.0537 39.62645 +125.0147 19.955322 +129.0442 5.464825 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0444 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0471 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +65.0385 0.317442 +66.0464 4.597071 +89.0385 16.426532 +90.0463 55.152634 +91.0541 0.231805 +94.0412 0.636562 +96.0444 0.499374 +116.0494 1.326887 +117.0572 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0386 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0471 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +66.0464 9.227682 +89.0385 56.62794 +90.0463 98.495743 +91.0542 0.609201 +94.0412 0.856317 +96.0443 0.528623 +116.0494 4.458387 +117.0572 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0417 5.324273 +118.0525 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0471 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +66.0464 2.27007 +89.0386 3.322874 +90.0463 21.786472 +94.0413 0.340487 +116.0496 0.4047 +117.0572 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 33.47122 +85.1011 17.966571 +103.1115 0.327589 +270.315 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +118.1083 12.891409 +130.9456 13.532171 +158.976 23.046884 +169.0507 28.272118 +172.9917 100 +215.0384 36.654013 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 100 +118.1084 1.42378 +130.9454 1.751184 +158.9761 44.890656 +169.0507 2.827578 +172.9916 16.764669 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +130.945 14.120702 +158.9761 36.143047 +169.0507 23.231531 +172.9917 100 +215.0385 37.250791 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 83.108976 +158.9761 100 +169.0507 2.539435 +172.9917 14.300863 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +158.9762 20.78609 +169.0506 17.006594 +172.9917 100 +215.0385 31.282418 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 46.237135 +158.9761 100 +169.0508 1.84871 +172.9918 9.695008 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 29.985013 +122.9995 5.544888 +124.0073 2.100229 +137.0152 2.731476 +158.9761 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 34.405101 +130.9444 0.948028 +137.0151 2.648798 +158.9761 100 +172.9917 2.854485 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.054 1.206708 +116.0619 6.961311 +117.0697 100 +127.0542 1.415909 +128.0619 1.979343 +144.0805 48.802041 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +118.0524 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0542 23.815808 +92.0494 19.986163 +119.0603 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 11.286108 +91.0542 1.201609 +92.0494 42.965483 +118.0525 0.25342 +119.0603 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0542 0.251658 +92.0495 0.607223 +119.0603 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 2.702664 +91.0542 0.571857 +92.0494 20.680651 +119.0603 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0542 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +116.062 0.104426 +117.0698 2.605745 +144.0805 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +118.0524 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0471 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +117.0572 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0416 11.188926 +118.0524 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0417 5.324273 +118.0525 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +118.0524 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0416 11.188926 +118.0524 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0417 59.967604 +118.0525 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0539 0.893855 +116.0619 8.49618 +117.0697 100 +127.0542 1.226377 +128.0619 2.218292 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +143.0731 0.210302 +144.0805 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +117.0699 0.601329 +143.073 0.809342 +144.0804 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +103.0543 0.37365 +115.0544 0.150215 +116.0621 0.744053 +117.0699 4.228205 +127.0543 0.13432 +128.0622 0.398566 +143.073 4.796637 +144.0805 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +103.0543 2.099627 +115.0543 2.027336 +116.0622 2.309919 +117.07 13.580749 +127.0543 2.216631 +128.0622 1.817779 +143.0731 18.591818 +144.0806 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +77.0387 0.251144 +91.0543 0.95424 +95.0492 0.118834 +103.0543 6.705654 +115.0543 11.65857 +116.0496 0.449925 +116.0622 5.535333 +117.07 29.346734 +126.0466 0.397284 +127.0543 16.345734 +128.0622 6.015363 +131.0493 0.186699 +142.0654 0.133329 +143.073 55.308526 +144.0807 100 +146.0599 0.150082 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +103.054 0.803452 +116.0619 9.563487 +117.0698 100 +127.054 1.793097 +128.0619 2.340436 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0542 28.046745 +92.0495 95.431204 +119.0603 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +92.0494 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0542 34.941881 +92.0494 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0386 44.827004 +91.0543 0.615398 +92.0495 100 +102.0339 0.833105 +118.0526 0.948455 +119.0603 95.492825 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.065 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +118.0525 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.065 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.065 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +118.0525 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +103.0542 0.566247 +130.065 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0386 0.141142 +95.0492 0.102965 +103.0542 5.226489 +105.0447 0.170092 +128.0496 0.348058 +130.065 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +130.065 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0542 19.885392 +117.0573 1.522769 +118.065 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0471 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0384 0.570702 +66.0463 5.917578 +92.0494 3.012681 +93.0572 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +117.0572 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +104.0494 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +117.0573 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +132.0807 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0471 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +90.0464 0.944412 +116.0492 0.111331 +117.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 93.0573 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +66.0463 2.189036 +92.0495 0.79908 +93.0572 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 25.242937 +85.1011 100 +99.1168 2.327842 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0573 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +117.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 93.0573 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0384 0.570702 +66.0463 5.917578 +92.0494 3.012681 +93.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0471 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +93.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0471 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +93.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0471 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +66.0463 2.189036 +92.0495 0.79908 +93.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0471 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +93.0572 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 18.266399 +85.1011 100 +97.1011 4.592164 +99.1168 3.17234 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +158.976 42.448757 +169.0508 29.779533 +172.9917 100 +215.0382 33.184323 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 93.0573 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +93.0572 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 22.700307 +85.1011 100 +97.1011 3.826584 +99.1167 3.584517 +103.1115 2.263036 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 16.514903 +85.1011 100 +99.1167 3.66742 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 1.19822 +85.1012 0.760061 +270.315 100 + +# SampleName = 2-METHYLINDOLE +# InChI = InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 +# InChIKey = BHNHHSOHWZKFOX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000100000000110010000000000010000001000101100001000111101000000000000000000000000000 +117.0572 26.522883 +132.0807 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 100 +75.0229 2.866627 +91.0416 2.763454 +92.0494 69.09956 +102.0337 4.696697 +118.0525 2.478679 +119.0603 35.354302 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0471 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +63.0228 6.37015 +64.0306 1.823377 +65.0385 0.436474 +75.0229 0.772476 +78.0338 0.947912 +89.0385 100 +90.0463 21.208934 +96.0443 1.146722 +116.0493 2.221111 +117.0571 3.583114 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 0.518138 +75.0229 7.939529 +77.0386 55.196554 +78.0464 0.861757 +81.0335 0.490618 +87.0231 0.302575 +89.0386 4.076037 +90.0464 0.668909 +91.0542 25.780058 +95.0492 35.260028 +99.0229 0.446748 +101.0386 4.233998 +102.0464 1.950654 +103.0542 6.388045 +104.0495 0.612476 +105.0447 24.51829 +115.0542 100 +116.062 33.888693 +117.0573 3.127829 +117.0699 8.189394 +119.0491 5.350632 +125.0387 1.506597 +126.0464 54.752656 +127.0542 79.184575 +128.062 17.886401 +129.0447 29.296552 +131.0492 0.190261 +140.0495 0.236846 +141.0574 0.227357 +142.0651 8.150328 +143.0729 74.967047 +144.0807 3.000118 +146.0599 0.381115 +153.0447 0.289123 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +75.023 0.133757 +77.0386 13.376796 +81.0336 0.124156 +89.0386 0.346412 +91.0543 10.91167 +95.0492 8.485336 +101.0387 0.568753 +102.0465 0.249722 +103.0543 10.678758 +104.0496 0.302774 +105.0448 5.373613 +115.0543 45.469201 +116.0496 0.984395 +116.0621 15.480262 +117.0574 1.275075 +117.0699 22.40805 +118.0652 0.161431 +119.0492 1.004911 +125.0387 0.408067 +126.0465 14.75185 +127.0543 83.892314 +128.0621 12.988376 +129.0448 6.603212 +131.0492 0.342322 +142.0652 1.828017 +143.073 100 +144.0807 24.446692 +146.0601 0.159637 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0416 100 +118.0525 50.364717 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0471 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0386 0.822004 +66.0463 15.880792 +92.0494 10.18864 +93.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0471 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 2.664339 +66.0463 28.630946 +78.0337 1.908608 +92.0494 18.485373 +93.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0471 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 16.933438 +66.0463 53.172553 +78.0338 7.763754 +92.0494 54.630662 +93.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0471 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 62.318048 +66.0463 76.523674 +78.0337 29.377105 +92.0494 100 +93.0572 78.527478 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0417 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0386 1.53394 +95.0492 1.339955 +102.0465 0.240432 +103.0542 17.859977 +105.0447 1.036661 +128.0495 1.474254 +130.0651 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +77.0386 8.733406 +95.0491 6.601831 +102.0464 1.254176 +103.0542 37.867298 +105.0447 5.164983 +128.0495 3.386071 +130.0651 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +75.023 0.546706 +77.0386 69.777135 +95.0491 52.129512 +102.0464 7.26499 +103.0542 90.868444 +105.0447 38.440351 +128.0495 9.406177 +129.0447 1.639152 +129.0574 0.618127 +130.0651 100 + +# SampleName = QUINOLINE +# InChI = InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +# InChIKey = SMWDFEZZVXVKRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.0651 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010010001000000000000000100010000000000010000001100001000001000011101000000000000000000000000000 +75.0229 1.510246 +77.0386 100 +95.0491 71.846169 +102.0464 11.087817 +103.0542 43.083824 +105.0447 59.587496 +128.0495 5.165071 +129.0447 3.14779 +130.0651 29.912632 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 38.842107 +89.0385 4.625721 +98.9996 2.712692 +102.0464 3.373683 +122.9995 25.812388 +124.0074 8.264632 +132.9606 2.935677 +158.9761 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0416 98.504624 +118.0524 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0573 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +63.0229 1.637177 +64.0307 1.266722 +66.0463 2.447017 +75.0229 0.505063 +78.0338 0.690007 +89.0385 100 +90.0463 55.617145 +91.0542 0.471305 +94.0412 0.512062 +96.0443 1.926754 +116.0494 3.908016 +117.0572 23.167035 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 34.623209 +89.0385 21.3822 +98.9996 9.094523 +102.0463 8.962769 +122.9995 64.766485 +124.0074 17.531437 +132.9606 6.099582 +158.9761 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 8.747742 +72.9839 17.346347 +89.0386 100 +96.9839 9.30176 +98.9994 10.044686 +102.0463 7.978303 +122.9996 23.281467 +124.0075 7.438094 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 26.500215 +72.9839 13.4572 +89.0385 100 +96.9839 9.090771 +98.9996 36.091861 +102.0463 6.889559 +122.9996 67.605891 +124.0074 24.134242 +132.9605 7.767103 +158.9762 22.974323 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 59.134357 +91.0542 2.692398 +92.0494 100 +102.0337 1.571233 +118.0525 1.30114 +119.0603 84.62816 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 88.768569 +104.0493 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 100 +75.0229 7.920001 +91.0416 4.485573 +92.0494 31.162728 +102.0338 1.819763 +118.0526 1.999358 +119.0603 8.170881 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0417 100 +118.0524 70.255432 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0416 100 +118.0525 50.364717 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0417 100 +118.0524 70.255432 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0417 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +77.0386 3.867064 +91.0543 5.50112 +95.0492 2.299667 +102.0464 0.122305 +103.0543 12.193031 +104.0496 0.292207 +105.0448 1.491005 +115.0543 32.610634 +116.0496 0.786567 +116.0621 9.615003 +117.0699 36.135099 +118.0652 0.104121 +119.0492 0.20868 +125.0387 0.121714 +126.0465 4.915124 +127.0543 58.19219 +128.0621 11.62386 +129.0448 1.609155 +131.0492 0.525181 +142.0652 0.543403 +143.073 100 +144.0807 63.717999 +146.06 0.121731 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 93.0573 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 2.664339 +66.0463 28.630946 +78.0337 1.908608 +92.0494 18.485373 +93.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 93.0573 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 16.933438 +66.0463 53.172553 +78.0338 7.763754 +92.0494 54.630662 +93.0572 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0471 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +63.0229 1.637177 +64.0307 1.266722 +66.0463 2.447017 +75.0229 0.505063 +78.0338 0.690007 +89.0385 100 +90.0463 55.617145 +91.0542 0.471305 +94.0412 0.512062 +96.0443 1.926754 +116.0494 3.908016 +117.0572 23.167035 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 93.0573 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 62.318048 +66.0463 76.523674 +78.0337 29.377105 +92.0494 100 +93.0572 78.527478 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 61.228387 +85.1011 23.710625 +158.1901 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 33.341628 +116.062 100 +128.0619 28.192711 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0542 24.575225 +92.0494 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +116.0619 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +116.062 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 93.0573 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +93.0572 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +126.0105 0.788906 +127.0183 0.590085 +161.987 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0416 23.433172 +118.0525 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +118.065 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 1.347805 +72.9839 1.034718 +81.0335 0.658169 +90.0338 33.273704 +91.0416 3.421473 +98.9995 37.09839 +108.0443 2.485475 +126.0104 100 +127.0182 51.517724 +130.9643 0.632166 +160.9791 0.550633 +161.987 65.789946 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 7.266186 +72.9839 6.857838 +81.0334 1.871227 +90.0337 65.993187 +91.0416 9.022293 +98.9995 100 +108.0443 4.881144 +126.0104 99.68227 +127.0182 70.280884 +160.9791 1.03289 +161.9869 28.106428 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0416 67.790213 +118.0524 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +118.065 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0542 4.459486 +118.065 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0541 53.131931 +117.0572 7.190349 +118.065 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0542 0.404737 +118.065 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.0385 0.367563 +94.065 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +94.065 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +66.0463 0.821502 +77.0386 2.737968 +94.0651 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 1.540329 +66.0463 9.31863 +77.0385 25.640001 +93.0572 1.367616 +94.065 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +66.0463 3.305665 +77.0385 11.02802 +94.065 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0573 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +117.0572 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0573 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +117.0572 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 93.0573 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +93.0572 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 2.009004 +116.062 8.741294 +117.0573 0.530516 +128.062 0.209439 +142.0651 1.764948 +143.0728 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +116.0619 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 2.009004 +116.062 8.741294 +117.0573 0.530516 +128.062 0.209439 +142.0651 1.764948 +143.0728 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0698 76.008307 +71.0855 68.941614 +85.1012 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +158.9761 32.827067 +172.9917 100 +215.0383 42.93529 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0573 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +90.0464 0.944412 +116.0492 0.111331 +117.0572 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0573 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +66.0464 2.27007 +89.0386 3.322874 +90.0463 21.786472 +94.0413 0.340487 +116.0496 0.4047 +117.0572 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0573 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +66.0464 0.555003 +89.0386 0.566715 +90.0464 5.89221 +94.0412 0.17415 +116.0496 0.13268 +117.0572 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0471 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +117.0572 100 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0471 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +117.0572 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +126.0104 24.396239 +127.0182 50.229624 +161.987 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +126.0104 43.925357 +127.0182 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +90.0338 8.296872 +91.0416 0.91207 +98.9996 7.735268 +108.0443 0.577765 +126.0104 60.554035 +127.0182 29.220219 +161.987 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +143.0727 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0543 76.789021 +116.0618 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 0.106307 +142.065 0.111234 +143.0727 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 0.287653 +116.062 1.304983 +142.0651 0.313296 +143.0728 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +91.0542 0.368281 +103.0541 0.213905 +115.0541 13.259366 +116.0619 28.262969 +117.0571 2.055899 +126.0463 0.897756 +128.0493 0.327572 +128.0619 0.319605 +142.065 6.94803 +143.0727 100 +146.0598 0.144221 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 0.151709 +116.062 0.472323 +143.0728 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +92.0494 0.253822 +119.0603 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0386 0.212272 +92.0495 1.834682 +119.0603 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0386 2.545598 +91.0542 0.145309 +92.0495 11.773296 +118.0527 0.196372 +119.0603 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0386 12.106351 +91.0543 0.443311 +92.0495 41.203224 +102.0339 0.196175 +118.0526 0.338169 +119.0604 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +118.0525 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +118.0525 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +126.0104 45.599955 +127.0182 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0416 23.433172 +118.0525 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0416 67.790213 +118.0524 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +126.0104 47.186508 +127.0182 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +126.0104 41.984491 +127.0182 100 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +90.0338 0.463562 +98.9995 0.307639 +126.0105 12.332429 +127.0183 7.35513 +161.987 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +118.0525 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +118.0525 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 2.937478 +66.0463 14.961409 +77.0385 58.234055 +93.0571 2.326305 +94.065 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 2.424181 +77.0386 0.97669 +89.0386 16.424613 +90.0463 1.098328 +91.0542 1.699471 +95.0491 0.691978 +102.0464 0.921625 +104.0494 0.519777 +105.0447 0.493942 +114.0464 0.433485 +115.0541 100 +116.0494 3.082387 +116.0619 1.860423 +117.0572 0.461811 +126.0463 2.78718 +127.0545 0.151374 +128.0493 0.207301 +129.0446 0.426848 +140.0494 1.668654 +141.0572 0.875318 +142.065 0.827369 +143.0729 0.259423 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +78.0335 1.619457 +90.0335 6.039598 +91.0413 100 +92.0365 2.907787 +96.044 3.388484 +117.0442 25.218288 +118.052 59.213435 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +78.0335 6.137031 +90.0335 17.956839 +91.0413 100 +92.0365 5.808012 +117.0442 32.768848 +118.052 21.280575 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0573 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +65.0385 0.317442 +66.0464 4.597071 +89.0385 16.426532 +90.0463 55.152634 +91.0541 0.231805 +94.0412 0.636562 +96.0444 0.499374 +116.0494 1.326887 +117.0572 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0384 8.403878 +77.0385 100 +93.0572 5.827763 +94.065 7.184175 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0386 100 +75.023 0.767422 +90.0338 0.375724 +91.0417 0.475685 +91.0543 0.457524 +92.0495 79.391324 +102.0338 2.408895 +118.0526 0.676144 +119.0604 19.27963 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0385 69.936853 +75.0229 0.273668 +83.0492 0.386993 +90.0339 0.239696 +91.0416 0.250692 +91.0543 0.606727 +92.0494 100 +102.0338 1.996446 +118.0526 0.550824 +119.0603 46.093323 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 13.897155 +64.0181 3.354301 +65.0385 5.793456 +72.9839 100 +90.0338 10.554137 +91.0416 13.114621 +92.0494 3.357075 +98.9995 37.888285 +125.0026 4.88053 +127.0182 5.624039 +130.9648 2.269554 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0573 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +66.0464 9.227682 +89.0385 56.62794 +90.0463 98.495743 +91.0542 0.609201 +94.0412 0.856317 +96.0443 0.528623 +116.0494 4.458387 +117.0572 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0386 100 +66.0337 1.105256 +75.0229 4.756886 +76.0182 1.274194 +83.0493 0.404081 +90.0339 0.60692 +91.0417 1.704233 +92.0495 9.179964 +102.0338 0.873115 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.0573 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +63.0228 6.37015 +64.0306 1.823377 +65.0385 0.436474 +75.0229 0.772476 +78.0338 0.947912 +89.0385 100 +90.0463 21.208934 +96.0443 1.146722 +116.0493 2.221111 +117.0571 3.583114 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +115.0541 100 +143.0728 98.768405 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +65.0385 100 +66.0338 0.754007 +75.0229 2.149151 +76.0182 0.482594 +83.0492 0.403468 +90.0338 0.475167 +91.0417 0.770118 +92.0495 26.695392 +102.0338 1.809521 +119.0603 2.498287 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 5.281456 +66.0463 11.255763 +77.0385 100 +93.0572 7.217437 +94.065 85.894079 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +65.0386 0.847301 +91.0542 100 +117.0572 24.446645 +118.065 42.448883 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0385 9.267269 +66.0464 5.541688 +77.0385 100 +93.0572 8.989077 +94.065 23.122562 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +65.0385 9.081735 +90.0465 2.303666 +91.0542 100 +117.0572 31.53603 +118.0651 12.448841 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +91.0542 100 +117.0572 17.498122 +118.065 80.129522 + +# SampleName = INDOLE +# InChI = InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H +# InChIKey = SIKJAQJRHWYJAI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000000000001000010001000000000000000110010000000000010000001000101100001000011101000000000000000000000000000 +65.0385 31.720033 +90.0464 13.803889 +91.0542 100 +117.0572 31.759881 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 93.0573 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0386 0.822004 +66.0463 15.880792 +92.0494 10.18864 +93.0572 100 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0416 98.504624 +118.0524 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 3.086188 +75.0229 20.284819 +77.0386 48.8258 +78.0464 1.463313 +81.0335 0.294747 +87.0229 1.662953 +89.0386 9.655187 +90.0464 1.327861 +91.0542 16.104226 +95.0491 29.389297 +99.0229 1.620065 +101.0386 4.433341 +102.0464 5.46618 +103.0542 1.947134 +104.0495 0.673861 +105.0447 19.482944 +115.0542 100 +116.0494 1.913715 +116.0619 16.097003 +117.0572 2.339458 +117.0698 0.571416 +119.0491 3.388454 +125.0386 0.951274 +126.0464 44.497852 +127.0542 20.888881 +128.062 8.712739 +129.0446 20.38132 +134.0601 0.137374 +140.0494 0.807783 +141.0573 0.352615 +142.065 4.480692 +143.0728 17.303199 +153.0447 0.254936 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0416 100 +118.0525 42.723147 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = PYRIDINE +# InChI = InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H +# InChIKey = JUJWROOIHBZHMG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 80.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000010000000000000000000000100000000000000010000001000001000001000011101000000000000000000000000000 +80.0494 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +89.0386 0.318301 +90.0464 0.581238 +91.0542 1.761134 +102.0464 0.338608 +103.0542 0.726276 +104.0495 0.582993 +115.0542 65.189729 +116.0619 62.367157 +117.0572 5.519513 +126.0463 4.325054 +128.0494 1.248472 +128.062 0.541447 +140.0494 0.406081 +142.065 17.304112 +143.0728 100 +146.0598 0.219218 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +90.0335 76.351653 +91.0413 100 +117.0442 35.531166 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 10.102968 +72.9839 13.681201 +90.0337 47.045085 +91.0416 10.494871 +92.0494 1.141037 +98.9995 100 +100.0074 0.872747 +108.0443 4.306077 +126.0104 38.359575 +127.0182 42.917622 +160.9789 0.861735 +161.9869 4.928209 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0228 10.659923 +72.9839 26.293244 +81.0335 1.034265 +90.0337 38.754006 +91.0416 13.910498 +92.0495 1.303671 +98.9995 100 +100.0073 1.136848 +108.0443 2.365486 +125.0025 0.781745 +126.0104 12.82291 +127.0182 30.50337 +161.9869 1.005573 + +# SampleName = 2,4DICHLORO ANILINE +# InChI = InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 +# InChIKey = KQCMTOWTPBNWDB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0194800000201667 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.9872 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001001000000000000000100010000000000000010000000000111000000001000101100001010011101000000000000000000000000000 +63.0229 17.81499 +64.0181 2.729401 +65.0385 3.798231 +72.9839 83.301855 +90.0337 21.99335 +91.0416 26.985569 +92.0494 6.351267 +98.9995 100 +100.0074 3.913015 +125.0026 4.2567 +126.0104 2.09869 +127.0182 18.406065 + +# SampleName = 3-aminobenzonitril +# InChI = InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 +# InChIKey = NJXPYZHXZZCTNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000101000101100001010011101000000000000000000000000000 +91.0416 100 +118.0525 42.723147 + +# SampleName = 2-Cyano-3-methylpyridine +# InChI = InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3 +# InChIKey = WBXZCDIZXWDPBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0423 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000100000000000000000010000000000000100000000100000000000000010000101000001000001000111101000000000000000000000000000 +78.0336 1.397566 +90.0335 1.040002 +91.0413 91.41133 +92.0365 2.965632 +96.044 2.598393 +117.0442 20.431064 +118.052 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +77.0385 9.888736 +104.0494 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +103.0287 56.790445 +139.0051 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +67.0416 0.398639 +80.0495 0.547079 +82.065 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0542 13.694756 +93.0573 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.0385 0.319693 +93.0573 0.115987 +94.0649 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.0385 1.52543 +93.0574 0.118354 +94.0649 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +67.0542 1.51324 +74.0476 0.419954 +81.0699 0.987436 +82.0652 1.390876 +92.0495 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +149.0487 0.300111 +158.9761 6.499175 +172.9917 19.715834 +201.9942 0.26507 +215.0387 7.665006 +284.0713 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0386 2.120985 +67.0542 0.204842 +80.0495 0.196101 +82.0652 1.034939 +92.0495 25.031971 +93.0573 2.634027 +108.0683 6.233242 +109.076 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +104.062 94.537988 +132.056 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0447 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.0385 6.209711 +93.0573 0.343901 +94.0649 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +65.0385 0.210074 +82.0653 0.152405 +92.0496 7.416114 +93.0574 0.542433 +108.0684 2.472277 +109.0761 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +154.0651 100 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0542 26.806766 +93.0573 100 +119.0603 0.66586 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +91.0542 15.366691 +93.0573 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +63.0104 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +92.0496 1.889962 +108.0684 1.027431 +109.0761 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +66.0463 0.243425 +67.0541 0.10599 +77.0385 16.974761 +81.0334 0.145909 +93.0573 0.972001 +94.065 100 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +69.0698 100 +99.0678 3.709223 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +66.0463 0.500293 +67.0541 0.351505 +77.0385 39.092383 +81.0335 0.504393 +93.0573 1.909197 +94.065 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +70.0399 70.703318 +81.0699 0.556239 +82.04 1.514561 +82.0652 0.301237 +83.0478 0.774554 +89.0386 0.4583 +94.0651 0.133369 +95.0729 0.280563 +98.9996 0.247181 +102.0464 0.123551 +103.0542 0.130317 +115.0542 2.036109 +116.0621 2.949272 +125.0152 100 +128.0494 1.760938 +128.062 0.154445 +130.0651 1.482822 +130.0777 0.116589 +131.0729 0.573858 +137.0152 1.469574 +139.0308 0.683498 +142.0777 0.26291 +143.0604 0.492025 +143.0729 0.672872 +143.0856 0.198414 +146.0599 0.202937 +149.0152 0.949775 +150.0104 2.733239 +151.0308 14.881029 +152.062 0.147046 +153.0698 0.546119 +156.0555 0.166197 +156.0807 0.343952 +158.109 0.154692 +163.0183 0.212679 +163.0308 0.1455 +164.0261 8.328794 +165.034 0.680567 +165.0465 0.326044 +166.0417 0.396949 +167.0854 0.380323 +168.0933 0.379856 +170.0964 0.245892 +175.0309 0.600696 +178.0418 1.50499 +184.1121 0.243497 +190.0419 0.162737 +191.0497 0.204638 + +# SampleName = 4-amino-2-chloropyridine +# InChI = InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8) +# InChIKey = BLBDTBCGPHPIJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.001839999981712026 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0214 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000010001001000000000010000100010000000000000110000000000111010000101000101100001010011101000000000000000000000000000 +93.0447 100 + +# SampleName = 1-naphthonitrile +# InChI = InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H +# InChIKey = YJMNOKOLADGBKA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02522399998383662 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000010001000000000000000000010000000000000000001100001000000000011101000000000000000000000000000 +154.0653 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +70.0399 100 +95.1175 0.123308 +144.1009 0.11323 +158.9761 44.961643 +172.9918 17.43079 +193.0957 0.136431 +215.0388 2.011045 +284.0715 71.78619 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0366 6.290632 +71.0854 100 +85.1011 16.357044 +129.115 6.20896 +143.036 5.850952 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +99.9826 1.304301 +158.9761 36.72469 +172.9917 100 +215.0387 39.338405 +245.952 1.26638 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +158.9761 35.899371 +172.9917 100 +215.0387 38.239775 +249.9693 1.14475 +263.9731 1.052006 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +70.0399 60.078252 +77.0385 0.108668 +79.0542 0.158616 +81.0699 0.328883 +82.04 2.040927 +82.0651 0.104317 +83.0478 0.533429 +89.0385 4.137284 +90.0464 0.499841 +91.0543 0.140522 +94.0651 0.183967 +98.9996 1.498032 +102.0464 0.61273 +103.0542 0.256696 +115.0542 4.1741 +116.062 6.793443 +122.9996 0.246649 +125.0152 100 +128.0494 3.416596 +129.0446 0.768221 +129.0573 0.15844 +129.0698 0.442262 +130.065 1.964144 +130.0777 0.199843 +131.0729 0.3442 +133.0649 0.136963 +137.0152 2.404274 +139.0308 0.444239 +142.0777 0.229712 +143.0603 0.880805 +143.0728 0.832271 +143.0854 0.39071 +146.0599 0.399286 +149.0152 1.032015 +150.0104 3.549057 +151.0308 7.178298 +153.0698 0.794991 +156.0555 0.210143 +156.0808 0.294513 +163.0181 0.245132 +164.026 4.690075 +165.0466 0.111608 +166.0418 0.169647 +167.0854 0.365531 +168.0933 0.148166 +170.0962 0.185446 +175.0308 0.368802 +177.034 0.114235 +178.0417 0.618001 +184.1121 0.211863 +190.0418 0.138128 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +94.0159 0.818604 +131.0616 0.945653 +158.9761 32.528804 +172.9917 100 +195.1123 0.899909 +214.0272 0.857599 +215.0387 37.29583 +220.0752 0.765789 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 8.565792 +85.1012 7.421446 +158.1902 100 + +# SampleName = Penconazole +# InChI = InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 +# InChIKey = WKBPZYKAUNRMKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021160000017061975 +# MSLevel = MS2 +# IonizedPrecursorMass = 284.0716 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000011000000001010110010001000000101000100100011001101100101110110001000010011000101001101001011010111101000000000000000000000000000 +130.1227 1.177203 +158.9761 37.059671 +162.0779 1.430379 +172.9917 100 +215.0387 38.560422 +259.9781 1.255656 + +# SampleName = PIPERIDINE +# InChI = InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 +# InChIKey = NQRYJNQNLNOLGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025351999994427388 +# MSLevel = MS2 +# IonizedPrecursorMass = 86.0964 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000100010001100000010100010000001100000100110000011000000011000000001101101011010010101000000000000000000000000000 +69.0697 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +103.0286 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +67.0416 1.740843 +80.0494 0.825662 +82.065 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +65.0385 0.700384 +67.0415 13.940012 +80.0494 2.067203 +82.065 100 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +103.0286 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +67.0416 0.845596 +80.0494 0.311083 +82.065 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 0.151709 +116.062 0.472323 +143.0728 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 33.341628 +116.062 100 +128.0619 28.192711 +131.0577 20.693285 + +# SampleName = 2-chloro-3-cyanopyridine +# InChI = InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H +# InChIKey = JAUPUQRPBNDMDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04822400001103233 +# MSLevel = MS2 +# IonizedPrecursorMass = 139.0058 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000010000000000000010000001000000000010000100010000000000000100000000000010010000101000001000001000011101000000000000000000000000000 +103.0287 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +65.0385 0.363153 +67.0416 5.452377 +80.0494 1.623939 +82.065 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +116.062 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0543 76.789021 +116.0618 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +80.0495 0.157177 +91.0544 0.163752 +93.0572 100 +108.0807 50.537721 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +143.0727 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0698 78.904005 +71.0855 65.246578 +85.1012 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 0.287653 +116.062 1.304983 +142.0651 0.313296 +143.0728 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +115.0542 0.106307 +142.065 0.111234 +143.0727 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +91.0542 0.368281 +103.0541 0.213905 +115.0541 13.259366 +116.0619 28.262969 +117.0571 2.055899 +126.0463 0.897756 +128.0493 0.327572 +128.0619 0.319605 +142.065 6.94803 +143.0727 100 +146.0598 0.144221 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 100 + +# SampleName = QUINOXALINE +# InChI = InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H +# InChIKey = XSCHRSMBECNVNS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 131.0604 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010010001000000000000001100010000000000010000101100001000001000011101000000000000000000000000000 +104.0494 0.469714 +131.0602 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +66.0464 0.114607 +80.0495 0.147132 +91.0544 0.290071 +93.0572 100 +106.0651 0.148431 +108.0807 20.147772 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +67.0542 1.621808 +81.07 0.573123 +82.0652 1.714936 +92.0495 100 +109.076 55.559752 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 100 +85.1011 36.275097 +270.315 2.984381 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +67.0541 1.157761 +73.0074 0.391299 +81.0699 0.837884 +82.0651 1.572609 +92.0495 100 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 100 +85.1012 14.756626 + +# SampleName = 1-Octadecylamine +# InChI = InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 +# InChIKey = REYJJPSVUYRZGE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02624800004014105 +# MSLevel = MS2 +# IonizedPrecursorMass = 270.3155 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 100 +169.053 16.42388 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +93.0573 79.357733 +108.0807 100 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +67.0542 1.552096 +81.0699 1.085887 +82.0651 1.362364 +92.0495 100 +103.0738 0.388399 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0698 72.410425 +71.0855 59.082436 +85.1012 100 +158.1902 32.47102 + +# SampleName = ORTHO-TOLUIDINE +# InChI = InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +# InChIKey = RNVCVTLRINQCPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +80.062 1.248749 +91.0542 14.907583 +93.0573 100 +108.0807 66.205627 + +# SampleName = PARA-PHENYLENEDIAMINE +# InChI = InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 +# InChIKey = CBCKQZAAMUWICA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024256000003219924 +# MSLevel = MS2 +# IonizedPrecursorMass = 109.076 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000010101000000101000101100001010011101000000000000000000000000000 +60.057 0.496026 +67.0542 1.484308 +81.0699 1.438008 +82.0652 1.520428 +92.0495 100 +93.0573 0.602953 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0698 74.502145 +71.0855 56.348824 +85.1012 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +57.0698 84.949136 +71.0855 63.641196 +85.1011 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.0384 100 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +77.0384 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0855 1.093496 +85.1012 1.626585 +158.1902 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +77.0385 0.228494 +89.0386 0.804974 +90.0463 1.256682 +91.0542 2.76766 +102.0464 0.601767 +103.0542 0.978645 +104.0494 0.750094 +115.0541 100 +116.0619 47.468404 +117.0571 4.870602 +126.0463 5.445036 +127.0543 0.147912 +128.0494 1.829871 +128.0619 0.743425 +129.0447 0.293449 +134.06 0.205469 +140.0493 1.110931 +141.0572 0.269565 +142.065 13.716964 +143.0728 43.685363 +146.0599 0.34687 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +89.0386 0.318301 +90.0464 0.581238 +91.0542 1.761134 +102.0464 0.338608 +103.0542 0.726276 +104.0495 0.582993 +115.0542 65.189729 +116.0619 62.367157 +117.0572 5.519513 +126.0463 4.325054 +128.0494 1.248472 +128.062 0.541447 +140.0494 0.406081 +142.065 17.304112 +143.0728 100 +146.0598 0.219218 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.073 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 0.243736 +77.0386 0.621988 +89.0385 3.765527 +90.0464 1.118909 +91.0542 2.353228 +95.0491 0.43296 +102.0463 1.000197 +103.0542 0.548238 +104.0494 0.657917 +105.0447 0.385438 +114.0464 0.191445 +115.0541 100 +116.0493 3.530421 +116.0619 9.516289 +117.0571 1.419956 +126.0463 3.979109 +127.054 0.17738 +128.0493 0.591987 +128.062 0.295666 +129.0447 0.437663 +134.06 0.153121 +140.0493 1.61489 +141.0572 0.861775 +142.065 3.504741 +143.0728 4.369239 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0385 1.210334 +66.0463 11.882741 +67.0416 0.22674 +77.0386 0.84693 +78.0339 0.619852 +91.0543 0.125151 +92.0495 6.712377 +93.0572 100 +95.049 0.245788 +96.0443 0.14252 +105.0447 0.228725 +106.0651 0.25331 +108.0807 0.366431 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0385 0.19067 +66.0464 2.449074 +77.0386 0.269371 +91.0544 0.255741 +92.0496 1.064003 +93.0572 100 +108.0808 2.802868 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +65.0259 0.399297 +65.0385 6.355421 +66.0463 29.679802 +67.0416 1.444625 +76.0308 0.100929 +77.0386 2.685112 +78.0338 3.900784 +92.0495 23.129087 +93.0572 100 +95.049 0.856789 +96.0443 0.507633 +105.0447 0.871467 +106.065 0.308128 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +65.0384 9.243737 +91.0541 100 +103.0541 0.241289 +115.0541 0.675644 +141.0697 1.044364 +152.0618 0.367369 +153.0697 0.125397 +165.0697 8.892807 +166.0775 0.963186 +178.0775 1.186033 +179.0854 0.248762 + +# SampleName = ANILINE +# InChI = InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +# InChIKey = PAYRUJLWNCNPSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 94.0651 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000010000000000101000000001000101100001010011101000000000000000000000000000 +65.0384 0.336283 +66.0463 1.080787 +67.0541 0.563789 +77.0385 79.645676 +81.0334 1.09017 +93.0573 4.07777 +94.065 100 +96.0442 0.138516 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 28.199309 +91.0542 1.826835 +92.0494 83.171261 +102.0337 0.466139 +118.0524 0.655815 +119.0603 100 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +67.0416 100 +80.0495 5.723302 +82.0651 95.159343 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +115.0539 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0446 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +65.0384 32.648615 +77.0385 0.184427 +89.0385 0.309112 +91.0541 100 +95.0489 0.165196 +103.0541 0.113403 +115.0541 2.392996 +128.0619 0.153229 +139.054 0.412 +141.0697 0.416661 +152.0618 0.854556 +163.054 0.129958 +164.0619 0.381524 +165.0696 12.564514 +177.0697 0.147587 +178.0774 1.309478 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +65.0384 3.228629 +91.0541 100 +103.0541 0.26042 +115.0541 0.367198 +141.0697 1.087435 +152.0619 0.301736 +153.0697 0.257729 +165.0697 7.267354 +166.0775 2.355967 +178.0775 0.67365 +179.0854 0.381239 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +67.0416 38.700426 +80.0494 4.76154 +82.065 100 + +# SampleName = 2-chlorobenzonitrile +# InChI = InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H +# InChIKey = NHWQMJMIYICNBP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002807999976539577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.0105 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +74.015 23.044266 +75.0229 100 +76.0181 48.222283 +102.0338 8.624381 +103.9771 1.674098 +130.0399 3.584653 + +# SampleName = N-METHYLPYRROLE +# InChI = InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 +# InChIKey = OXHNLMTVIGZXSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025223999998047475 +# MSLevel = MS2 +# IonizedPrecursorMass = 82.0651 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010100000001001000000000000000100000000110000000000000010000001000101000001010111001000000000000000000000000000 +65.0384 1.177541 +67.0416 22.908869 +80.0494 1.761996 +82.065 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0447 100 + +# SampleName = Tribenzylamine +# InChI = InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 +# InChIKey = MXHTZQSKTCCMFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024327999938122957 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.1747 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000110000000000000100000000000100000000010010000000000001000001100101001011010011101000000000000000000000000000 +65.0384 81.807034 +75.0228 0.25045 +77.0385 0.228508 +89.0385 1.264316 +91.0541 100 +95.049 0.312344 +115.0541 6.541828 +126.0462 0.31937 +128.0618 0.362366 +139.054 3.349206 +141.0697 0.299742 +152.0618 2.291449 +155.06 0.266583 +163.054 2.56174 +164.0618 3.128711 +165.0696 15.796332 +168.0567 1.268993 +169.0647 0.561753 +176.0619 1.058695 +177.0697 0.295841 +178.0775 1.280963 + +# SampleName = 2-chlorobenzonitrile +# InChI = InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H +# InChIKey = NHWQMJMIYICNBP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002807999976539577 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.0105 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000001000000000000000100010000000000000000000000000010000000001000001000000000011101000000000000000000000000000 +74.015 4.163283 +75.0228 100 +76.0181 37.787804 +100.0182 2.147342 +102.0337 35.951763 +116.0243 1.154786 +130.0398 24.834762 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0446 100 + +# SampleName = N-METHYLANILINE +# InChI = InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 +# InChIKey = AFBPFSWMIHJQDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471199999831697 +# MSLevel = MS2 +# IonizedPrecursorMass = 108.0808 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000100000000010000000000101000000001000101100001010111101000000000000000000000000000 +66.0464 0.822217 +80.0496 0.122035 +91.0544 0.295953 +92.0496 0.27107 +93.0572 100 +106.0652 0.151002 +108.0808 7.388446 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +77.0385 0.228494 +89.0386 0.804974 +90.0463 1.256682 +91.0542 2.76766 +102.0464 0.601767 +103.0542 0.978645 +104.0494 0.750094 +115.0541 100 +116.0619 47.468404 +117.0571 4.870602 +126.0463 5.445036 +127.0543 0.147912 +128.0494 1.829871 +128.0619 0.743425 +129.0447 0.293449 +134.06 0.205469 +140.0493 1.110931 +141.0572 0.269565 +142.065 13.716964 +143.0728 43.685363 +146.0599 0.34687 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +71.0854 100 + +# SampleName = PYRAZINE +# InChI = InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H +# InChIKey = KYQCOXFCLRTKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024127999992629157 +# MSLevel = MS2 +# IonizedPrecursorMass = 81.0447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000100000000000000000010000000000000000000001100000000000000010000101000001000001000011101000000000000000000000000000 +81.0447 100 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +63.0228 0.804882 +65.0385 0.469542 +66.0463 0.204872 +70.0399 60.709097 +72.9839 0.425941 +74.9995 0.360491 +75.023 0.167416 +77.0385 0.600772 +79.0542 0.141474 +82.0399 3.032246 +83.0478 0.145327 +89.0385 28.312981 +90.0463 9.811499 +91.0541 0.367453 +94.0651 0.149488 +95.0491 0.304832 +98.9996 18.842925 +101.0385 0.365867 +102.0464 3.992362 +103.0542 0.619401 +105.0447 0.178773 +107.0375 0.117202 +114.0338 0.538982 +115.0542 9.94128 +116.062 12.845311 +119.0491 0.401538 +122.9996 2.148347 +123.9949 0.142601 +125.0152 100 +127.0175 0.118424 +128.0494 2.905514 +128.0619 1.075347 +129.0446 5.107171 +129.0572 0.374251 +129.0698 0.880274 +130.0399 0.235811 +130.065 2.434543 +131.0118 0.112471 +137.0152 1.571943 +139.0308 0.161991 +141.0698 0.434235 +142.0651 0.138865 +142.0775 0.202468 +143.0602 0.46672 +143.0729 0.532479 +143.0854 0.287391 +146.06 0.411666 +149.0152 1.139919 +150.0104 2.928022 +151.0308 0.616723 +152.0619 0.546404 +153.0698 0.467345 +155.0602 0.125428 +156.0806 0.227984 +162.023 0.130632 +164.026 0.871217 +165.0698 0.208387 +167.0854 0.119482 +178.0418 0.135473 +193.0157 0.104609 +211.0855 0.100853 +213.029 0.124199 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0386 0.243736 +77.0386 0.621988 +89.0385 3.765527 +90.0464 1.118909 +91.0542 2.353228 +95.0491 0.43296 +102.0463 1.000197 +103.0542 0.548238 +104.0494 0.657917 +105.0447 0.385438 +114.0464 0.191445 +115.0541 100 +116.0493 3.530421 +116.0619 9.516289 +117.0571 1.419956 +126.0463 3.979109 +127.054 0.17738 +128.0493 0.591987 +128.062 0.295666 +129.0447 0.437663 +134.06 0.153121 +140.0493 1.61489 +141.0572 0.861775 +142.065 3.504741 +143.0728 4.369239 + +# SampleName = Myclobutanil +# InChI = InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +# InChIKey = HZJKXKUJVSEEFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04977600002575855 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.1215 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000100000000000011000000001010110010001000000101000100100010001101110101110110011000010011000101001101001011010111101000000000000000000000000000 +65.0385 0.117168 +70.0399 58.342601 +77.0386 0.214131 +79.0541 0.199198 +80.0495 0.139662 +81.0699 0.257674 +82.04 2.464054 +83.0478 0.266797 +89.0385 12.584116 +90.0463 3.61855 +94.0651 0.185621 +95.0492 0.182327 +98.9996 6.791225 +102.0464 1.845949 +103.0542 0.389222 +105.0447 0.157974 +114.0338 0.212368 +115.0542 5.923079 +116.062 10.338682 +119.0491 0.19382 +122.9996 0.842459 +125.0152 100 +128.0494 3.520101 +128.062 0.458333 +129.0446 2.808985 +129.0572 0.221959 +129.0698 0.668135 +130.0399 0.124599 +130.065 2.041989 +130.0776 0.210164 +131.0729 0.254124 +133.0647 0.100503 +137.0152 2.219681 +139.0309 0.263955 +141.0698 0.21761 +142.0776 0.216064 +143.0603 0.613074 +143.0729 1.015291 +143.0855 0.355179 +146.06 0.263955 +149.0152 1.104536 +150.0104 3.605104 +151.0308 2.825816 +152.062 0.148198 +153.0698 0.650099 +156.0806 0.33401 +163.018 0.138553 +164.026 1.887037 +165.0699 0.135656 +167.0854 0.371919 +170.0964 0.144935 +175.0308 0.172335 +178.0417 0.216491 +184.112 0.156051 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.0627 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +65.0385 2.424181 +77.0386 0.97669 +89.0386 16.424613 +90.0463 1.098328 +91.0542 1.699471 +95.0491 0.691978 +102.0464 0.921625 +104.0494 0.519777 +105.0447 0.493942 +114.0464 0.433485 +115.0541 100 +116.0494 3.082387 +116.0619 1.860423 +117.0572 0.461811 +126.0463 2.78718 +127.0545 0.151374 +128.0493 0.207301 +129.0446 0.426848 +140.0494 1.668654 +141.0572 0.875318 +142.065 0.827369 +143.0729 0.259423 + +# SampleName = Bucharaine +# InChI = InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ +# InChIKey = PBWIOAMUZKICDN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017720000016652193 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1711 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001000000000011000001010100000000000011110000111010011001110110111100100011111011000011111011111011011011101111111000000000000000000000000000 +160.1572 15.897436 +160.5664 14.102564 +173.0423 17.179487 +198.057 100 +199.0673 26.153846 +200.0804 10.512821 +212.0676 29.74359 +226.09 9.487179 +228.1043 31.025641 +232.8481 12.820513 + +# SampleName = RUTIN +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 +# InChIKey = IKGXIBQEEMLURG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008879999882083212 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.1461 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +103.0999 1.757632 +133.5309 0.703053 +142.5755 0.555042 +211.8614 1.110083 +246.5117 0.888067 +283.0407 0.592044 +296.2994 0.740056 +298.0022 0.962072 +299.0269 0.703053 +300.012 0.740056 +300.0362 1.535615 +301.0323 2.312673 +355.2659 0.518039 +362.5073 1.443108 +362.9855 0.758557 +449.1192 0.499537 +503.4865 0.592044 +549.0647 0.518039 +608.1176 1.776133 +608.1438 3.237743 +609.0454 0.851064 +609.144 100 + +# SampleName = Sissotrine +# InChI = InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 +# InChIKey = LFEUICHQZGNOHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027096000053461466 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.1286 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +285.0748 100 +285.1215 4.081633 +447.1329 3.80334 + +# SampleName = {3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate +# InChI = InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 +# InChIKey = RFTHIXXAUSTEOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0036760000057256548 +# MSLevel = MS2 +# IonizedPrecursorMass = 657.1814 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010001000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +109.0293 13.492063 +127.0377 3.061224 +169.048 49.433107 +211.0558 6.235828 +271.0815 7.029478 +285.077 100 +285.1172 7.256236 +285.149 2.834467 +285.2284 2.380952 +327.0829 35.260771 +327.1241 5.102041 +331.0999 10.884354 +615.1706 45.464853 +657.1865 11.337868 + +# SampleName = Luteolin-7-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 +# InChIKey = PEFNSGRTCBGNAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014539999995122344 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.0933 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +103.6185 1.751927 +107.0128 1.156272 +116.1986 1.646811 +119.034 0.840925 +133.031 1.471619 +147.5337 0.875964 +149.991 1.68185 +151.0033 5.430974 +151.0322 1.016118 +172.9781 0.805886 +175.036 0.770848 +175.0557 0.770848 +194.7266 1.506657 +196.0549 0.770848 +198.6422 0.770848 +199.042 1.751927 +201.0433 1.19131 +203.6675 0.735809 +203.8725 1.086195 +216.0327 0.840925 +227.0343 2.312544 +255.0271 1.086195 +255.0448 0.840925 +256.0378 3.468816 +283.0259 0.946041 +284.0308 77.960757 +284.0722 2.838122 +284.0894 1.68185 +284.1076 1.121233 +284.1888 0.946041 +284.9496 0.875964 +285.0393 100 +285.0858 3.328662 +285.1023 1.576734 +285.1245 2.697968 +285.1981 1.751927 +285.3126 1.121233 +285.3738 0.875964 +285.4334 0.805886 +285.6585 0.981079 +286.2645 1.226349 +286.7346 0.700771 +297.0404 2.487737 +330.9191 0.981079 +357.8011 1.296426 +360.4881 3.398739 + +# SampleName = 2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 +# InChIKey = JDAPIOVVXOAJOM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 801.1878 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +615.135 12.984647 +615.1871 2.784283 +657.1454 100 +657.2418 3.330731 +657.279 0.624512 +657.3304 1.795472 +657.3827 1.74343 +657.4792 0.884725 +657.5617 0.832683 +657.596 0.754619 +657.6699 1.17096 +657.7255 0.806661 +657.8042 1.040853 +657.873 1.144939 +657.9409 0.936768 +657.9984 1.118918 +658.0481 0.936768 +658.1029 1.223003 +658.1677 1.379131 +658.2823 0.572469 +658.3356 0.78064 +658.448 0.546448 +658.5072 0.546448 +658.6744 0.754619 +658.7096 0.676555 +659.1713 0.676555 +659.2856 1.014832 +659.4044 0.832683 +699.1502 12.958626 +699.2233 0.78064 + +# SampleName = Daphnoretin +# InChI = InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 +# InChIKey = JRHMMVBOTXEHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021276000040870713 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0656 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110110011110001010100101101111000000000000000000000000000 +147.0452 5.989111 +148.0165 4.537205 +164.0132 4.174229 +164.0479 5.08167 +179.033 35.027223 +192.0397 13.611615 +208.0328 3.99274 +338.0503 25.589837 +353.0641 100 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014039999996384722 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0550 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +117.0322 52.317881 +135.04 44.370861 +153.0183 100 +157.0619 14.569536 +241.0438 18.543046 +287.0508 30.463576 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 +# InChIKey = QEVHRUUCFGRFIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04314000000249507 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.0938 0.834403 +195.0632 4.813864 +397.2116 3.722721 +577.2496 1.133932 +608.263 0.684638 +609.277 100 + +# SampleName = Sissotrine +# InChI = InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 +# InChIKey = LFEUICHQZGNOHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027096000053461466 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.1286 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +123.04 6.756757 +149.0274 3.885135 +152.0088 14.358108 +153.0204 3.716216 +229.084 16.891892 +242.0424 4.898649 +242.0587 5.912162 +253.0511 5.405405 +257.0809 4.72973 +269.0387 4.72973 +270.0504 8.952703 +285.0741 100 +285.121 8.614865 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06204000004572663 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0404 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +104.0275 0.718085 +105.0346 3.909574 +107.0136 13.922872 +115.0166 0.531915 +115.0544 0.558511 +117.0331 1.077128 +121.029 4.667553 +132.021 8.457447 +133.0291 100 +133.0632 1.635638 +133.0804 1.43617 +133.112 0.545213 +133.1366 1.50266 +143.0474 0.87766 +145.0314 1.781915 +146.0388 0.691489 +147.0475 0.944149 +149.0251 4.268617 +151.0026 6.861702 +167.0507 0.744681 +169.0283 0.87766 +171.0424 0.757979 +173.0258 1.236702 +174.0296 1.037234 +175.0402 7.593085 +182.036 1.06383 +183.0574 0.598404 +185.0553 0.851064 +187.04 0.930851 +195.0467 0.718085 +197.0227 1.010638 +198.0341 2.340426 +199.038 3.49734 +201.0197 2.965426 +211.0378 1.023936 +214.0221 0.718085 +215.0341 1.010638 +217.0487 0.824468 +223.0412 0.664894 +229.0493 0.518617 +239.0378 0.797872 +242.0196 0.664894 +255.032 0.558511 +256.0379 0.651596 +285.04 1.609043 + +# SampleName = 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one +# InChI = InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) +# InChIKey = IXRKDGGGFFCRIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1125 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000010100000000000010011000111010001000010110001001100011100000000010101011110011010001101111111000000000000000000000000000 +179.9641 1.063658 +204.0607 1.7083 +216.0651 4.544722 +240.1015 2.900886 +258.1118 100 +258.1567 3.49718 +258.2593 1.579371 + +# SampleName = Cytisine +# InChI = InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 +# InChIKey = ANJTVLIZGCUXLD-DTWKUNHWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.1179 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000000000000000000001000000001100010100110001010000011110001000010100001001110000110000000011000110100101101111010010111000000000000000000000000000 +148.0752 17.0983 +191.1173 100 +191.1565 1.442858 +191.1792 1.790613 +191.2088 1.062704 +191.2447 2.732358 + +# SampleName = Bucharaine +# InChI = InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ +# InChIKey = PBWIOAMUZKICDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06572000000915068 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1857 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001000000000011000001010100000000000011110000111010011001110110111100100011111011000011111011111011011011101111111000000000000000000000000000 +144.0386 3.225806 +153.1263 7.526882 +162.0529 100 +162.0884 3.091398 +192.9589 4.166667 +332.139 4.973118 + +# SampleName = Skimmianine +# InChI = InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 +# InChIKey = SLSIBLKBHNKZTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06610399998407956 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.0918 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000010000001000000000010000010011011110010001000010110001001100011100000000010011011110011010001101111111000000000000000000000000000 +101.0383 13.198381 +103.0427 2.105263 +114.0472 2.591093 +115.0549 5.506073 +116.0439 1.94332 +116.0503 3.88664 +117.0594 4.37247 +118.0612 4.453441 +127.0496 2.672065 +128.0487 51.578947 +128.0811 2.510121 +130.0273 2.267206 +130.0619 2.348178 +131.0371 3.40081 +140.0509 1.781377 +142.0633 9.635628 +144.0461 7.854251 +145.0514 11.093117 +146.0585 4.696356 +156.0444 83.967611 +156.083 2.91498 +158.0571 6.882591 +159.0285 5.668016 +160.0344 2.510121 +169.0477 7.773279 +170.0617 10.526316 +172.0383 10.283401 +173.0453 5.020243 +174.0537 8.906883 +184.0389 100 +184.0728 6.639676 +184.1025 2.024291 +185.0454 1.781377 +186.051 2.267206 +187.0246 14.898785 +197.0477 1.700405 +198.0543 9.959514 +199.0635 48.259109 +199.1036 2.753036 +200.0349 10.607287 +201.0416 34.898785 +201.0843 1.862348 +202.0489 41.052632 +211.0175 1.700405 +212.0334 6.072874 +213.0407 2.591093 +216.0631 18.137652 +227.0532 10.850202 +228.0272 7.449393 +228.065 2.348178 +229.0339 11.740891 +230.0424 9.878543 +242.044 6.639676 +244.0533 5.910931 + +# SampleName = Riboflavin +# InChI = InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) +# InChIKey = AUNGANRZJHBGPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03964000006817514 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.1456 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000011000000000000000001001011110100100011110010110110011100110100001011110001110011001011110111110111011111111111111000000000000000000000000000 +172.0893 2.909796 +243.0845 22.890398 +377.1466 100 + +# SampleName = 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene +# InChI = InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) +# InChIKey = FQFJIJMMCVBRBL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014676000034796743 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.1721 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000001010100010000001101001000010011001001110000001110011100010000010000111100101110011100111111000000000000000000000000000 +101.111 2.115987 +131.0608 6.739812 +135.0611 2.115987 +174.1138 3.056426 +217.0031 62.068966 +217.0544 3.213166 +273.6739 1.724138 +279.0638 5.642633 +299.0085 13.636364 +321.5304 1.802508 +342.6186 1.880878 +357.0934 2.037618 +381.0271 1.880878 +381.1718 100 + +# SampleName = RUTIN +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 +# InChIKey = IKGXIBQEEMLURG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03911999999672844 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.1607 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +115.0468 2.718007 +129.0568 5.662514 +303.0481 100 +303.1041 4.530011 +465.0998 2.718007 + +# SampleName = Skimmianine +# InChI = InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 +# InChIKey = SLSIBLKBHNKZTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06610399998407956 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.0918 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000010000001000000000010000010011011110010001000010110001001100011100000000010011011110011010001101111111000000000000000000000000000 +184.0313 1.508197 +199.0636 1.606557 +216.0648 2.245902 +227.0571 14.704918 +245.0668 9.114754 +260.091 100 +260.1409 3.131148 +260.1645 1.95082 +260.2391 1.42623 + +# SampleName = 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene +# InChI = InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) +# InChIKey = FQFJIJMMCVBRBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06267600002729523 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.1867 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000001010100010000001101001000010011001001110000001110011100010000010000111100101110011100111111000000000000000000000000000 +261.1134 1.196226 +262.117 1.471135 +265.1336 2.64507 +383.1863 100 +383.2584 1.144216 +383.3162 1.218515 +383.3614 1.634594 + +# SampleName = Foliosidine +# InChI = InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3 +# InChIKey = IUPYLWAXGAJZQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.051228000017999875 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1493 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001011100000000100011011010111010011000110110011000110001100011001011111011110111011111111111111000000000000000000000000000 +146.0574 1.068846 +204.0675 2.263439 +205.0712 6.413078 +206.0787 6.570261 +218.0829 2.766426 +230.0857 1.068846 +260.1255 1.03741 +272.1247 2.546369 +290.1382 35.554857 +290.1915 1.22603 +308.1488 100 +308.1955 4.746935 +308.2339 1.100283 +308.3067 1.729016 + +# SampleName = 2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole +# InChI = InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) +# InChIKey = GAODIMGJPXDDHA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022703999945861142 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.1917 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000001010100010000001100001000010011000001100000001110010000010000010000101100101100011000111101000000000000000000000000000 +249.1365 4.111543 +261.1118 1.400778 +262.118 3.0869 +367.1912 100 +367.2473 1.738003 +367.2746 3.125811 +367.3663 1.608301 + +# SampleName = 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene +# InChI = InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) +# InChIKey = FQFJIJMMCVBRBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06267600002729523 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.1867 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000001010100010000001101001000010011001001110000001110011100010000010000111100101110011100111111000000000000000000000000000 +119.0595 2.450912 +121.0623 1.155828 +132.0671 1.225456 +157.0772 1.462192 +219.0895 1.420415 +233.1059 2.060994 +251.1212 1.685002 +261.1123 8.633895 +262.1214 13.048322 +265.1324 21.821473 +383.1858 100 +383.2715 2.325581 +383.3209 1.197605 +383.3654 1.740705 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.1179 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +130.066 30.967742 +131.0726 76.129032 +143.0704 18.064516 +144.0778 19.354839 +154.0613 14.83871 +157.0778 13.548387 +171.091 100 +172.0957 69.032258 +172.1024 29.677419 + +# SampleName = 2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole +# InChI = InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) +# InChIKey = GAODIMGJPXDDHA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022703999945861142 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.1917 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000001010100010000001100001000010011000001100000001110010000010000010000101100101100011000111101000000000000000000000000000 +105.0688 10.388821 +107.0625 1.701094 +115.0529 3.219927 +118.05 2.490887 +119.0596 26.91373 +131.059 21.567436 +131.0832 6.622114 +132.0688 14.337789 +132.0901 1.215067 +133.0772 4.678007 +143.0605 4.252734 +144.0667 14.216282 +144.0838 1.579587 +145.076 18.165249 +156.0655 9.356015 +157.0741 38.517618 +157.1138 1.883354 +157.3293 1.215067 +218.0797 1.27582 +219.0933 6.318348 +220.0948 5.285541 +233.1044 2.794654 +234.095 2.18712 +234.1207 2.55164 +235.1245 22.660996 +235.16 2.18712 +236.1369 1.761847 +249.1388 53.402187 +249.3908 1.336574 +261.1116 100 +261.1713 3.28068 +261.2647 1.27582 +261.4042 1.64034 +261.656 1.215067 +262.1217 12.150668 + +# SampleName = Riboflavin +# InChI = InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) +# InChIKey = AUNGANRZJHBGPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03964000006817514 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.1456 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000011000000000000000001001011110100100011110010110110011100110100001011110001110011001011110111110111011111111111111000000000000000000000000000 +149.1365 6.235012 +172.0832 14.148681 +198.0683 16.067146 +243.0879 100 +243.1365 5.995204 +316.131 5.515588 +377.1465 31.654676 + +# SampleName = Glabranine +# InChI = InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3 +# InChIKey = DAWSYIQAGQMLFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0648800000249139 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1435 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000010100000000000011100000011010001000000110010000000011100011000010110011110011010110101101111000000000000000000000000000 +155.0808 9.677419 +165.0164 100 +269.081 65.437788 +325.1464 16.129032 + +# SampleName = 2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 +# InChIKey = JDAPIOVVXOAJOM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 801.1878 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +211.4985 0.797503 +381.0072 0.728155 +615.1374 2.843273 +657.1448 61.165049 +657.2093 4.61165 +657.2294 1.664355 +657.2846 1.629681 +657.3656 1.560333 +658.1352 1.10957 +658.1883 0.866852 +699.0587 0.797503 +699.1543 100 +699.2815 2.149792 +699.3321 1.213592 +699.3871 1.629681 +699.4799 1.040222 +699.606 1.352288 +699.6887 1.074896 +699.804 1.595007 +699.8699 2.739251 +699.9765 0.970874 +700.0244 1.10957 +700.1662 1.144244 +700.2432 0.728155 +700.4356 1.005548 +700.54 0.970874 +700.6217 1.178918 +700.6961 0.797503 +700.9373 0.762829 +700.9867 0.832178 +701.2367 0.797503 +702.3149 0.866852 +712.924 1.040222 +800.9807 0.832178 +801.1892 4.403606 + +# SampleName = Ricinine +# InChI = InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 +# InChIKey = PETSAYFQSGAEQY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.0659 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000010001000010000000000000000000000001100010000100010011000111000000000010100001000110001100000000010000110000111010101111110111000000000000000000000000000 +108.0418 28.248588 +110.0622 50.847458 +122.049 14.689266 +138.0546 88.135593 +150.0407 22.59887 +165.0656 100 + +# SampleName = Methyllycaconitine +# InChI = InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3 +# InChIKey = XLTANAWLDBYGFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02180000012685923 +# MSLevel = MS2 +# IonizedPrecursorMass = 683.3538 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010001000001001000000010110011111011110110011001111101111101111001111011101111111111111111011111111111111000000000000000000000000000 +683.3516 100 +683.4942 2.324425 +683.5849 1.46675 +684.3588 1.392169 + +# SampleName = Foliosidine +# InChI = InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3 +# InChIKey = IUPYLWAXGAJZQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.051228000017999875 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1493 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001011100000000100011011010111010011000110110011000110001100011001011111011110111011111111111111000000000000000000000000000 +146.0626 2.339181 +162.048 1.827485 +173.042 5.336257 +174.0537 10.160819 +176.0693 1.681287 +187.1186 1.900585 +188.0666 12.353801 +190.0489 4.312865 +191.0579 5.774854 +192.0615 2.48538 +192.0709 1.973684 +203.0547 3.435673 +204.0642 16.666667 +205.0725 70.760234 +205.1194 2.55848 +206.0791 61.622807 +206.1212 2.412281 +218.0815 23.611111 +219.0789 1.973684 +230.0837 8.69883 +244.1388 2.119883 +260.1294 2.631579 +272.1283 4.166667 +290.138 100 +290.187 4.605263 +290.2218 2.631579 +291.1455 1.827485 +308.149 24.195906 + +# SampleName = Skimmianine +# InChI = InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 +# InChIKey = SLSIBLKBHNKZTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06610399998407956 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.0918 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000010000001000000000010000010011011110010001000010110001001100011100000000010011011110011010001101111111000000000000000000000000000 +156.0445 2.792696 +184.0367 5.155747 +199.063 21.339062 +199.1029 1.253133 +212.037 1.754386 +216.0646 16.398138 +227.0571 100 +227.1144 1.360544 +227.1307 1.396348 +227.1957 1.32474 +230.0439 9.308987 +244.0586 5.621196 +245.0678 24.883638 +245.1017 1.360544 +260.0922 23.200859 + +# SampleName = 2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole +# InChI = InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) +# InChIKey = GAODIMGJPXDDHA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022703999945861142 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.1917 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000001010100010000001100001000010011000001100000001110010000010000010000101100101100011000111101000000000000000000000000000 +119.0601 5.333112 +131.0606 1.096528 +132.0718 1.046685 +144.0712 1.279282 +157.0743 2.625021 +235.1251 2.724705 +236.1269 1.92723 +249.137 29.9053 +249.1839 1.445423 +261.1146 6.878219 +262.1201 19.737498 +262.169 0.996843 +367.1898 100 +367.3137 1.545107 +367.3634 1.661406 + +# SampleName = 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one +# InChI = InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) +# InChIKey = IXRKDGGGFFCRIR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017339999999421707 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0979 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000010100000000000010011000111010001000010110001001100011100000000010101011110011010001101111111000000000000000000000000000 +241.0734 12.653497 +255.0598 1.441538 +255.2322 100 +255.2752 5.71276 +255.3024 1.97544 +256.0969 29.951949 +256.1398 1.548318 +256.2363 12.439936 + +# SampleName = Sparteine +# InChI = InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2 +# InChIKey = SLRCCWJSBJZJBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.2169 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000010000110000000000010110001000001100000101110000011000000011000100101101001011010010101000000000000000000000000000 +110.0951 13.148789 +134.091 10.034602 +136.1114 9.342561 +152.1361 10.726644 +152.1471 6.920415 +162.1243 10.034602 +233.1993 30.103806 +235.2137 100 + +# SampleName = (+)-Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1 +# InChIKey = KMPWYEUPVWOPIM-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1810 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000100000000000000011000000001100000000110001100010011110001000001100000101110011011010000011100101101101111011110011111000000000000000000000000000 +142.0599 10.322581 +168.0788 14.516129 +277.172 42.258065 +295.1781 100 + +# SampleName = 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one +# InChI = InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) +# InChIKey = IXRKDGGGFFCRIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1125 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000010100000000000010011000111010001000010110001001100011100000000010101011110011010001101111111000000000000000000000000000 +101.947 3.33855 +109.0645 3.390715 +122.0599 3.495044 +123.0671 1.460616 +135.0431 2.138758 +150.056 2.138758 +160.0735 3.912363 +160.0854 1.825769 +162.0566 1.930099 +173.0454 2.034429 +174.0623 1.51278 +174.0876 2.034429 +176.032 2.190923 +176.0718 2.816901 +178.0503 2.034429 +180.0738 1.095462 +186.0551 1.356286 +186.0898 1.147626 +188.0701 12.050078 +188.1022 1.356286 +192.0652 3.912363 +197.0815 5.216484 +198.0565 5.477308 +198.0911 3.182055 +200.0694 2.086594 +201.0357 1.251956 +201.0465 1.199791 +202.0838 1.72144 +202.122 1.72144 +204.0655 24.830464 +212.0988 3.182055 +212.1133 1.825769 +214.0486 1.199791 +215.0926 2.243088 +216.0649 34.950443 +216.0711 1.304121 +216.0981 13.719353 +222.0916 4.068858 +225.0774 3.703704 +228.0672 3.964528 +229.072 2.138758 +230.0748 1.199791 +230.0834 1.72144 +230.1197 8.08555 +240.1029 19.666145 +240.1374 1.199791 +242.0844 1.043297 +243.0909 11.63276 +258.1121 100 +258.1465 1.199791 +258.1624 3.651539 +258.1939 1.51278 + +# SampleName = Laudanosine +# InChI = InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +# InChIKey = KGPAYJZAMGEDIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015655999959562905 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.2013 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000010110001000001110110100110011111000000011011011111111011011111111111000000000000000000000000000 +151.0726 4.272152 +158.0733 0.917722 +162.0895 0.791139 +165.0882 3.132911 +174.0686 1.329114 +189.0907 5.474684 +206.1171 100 +206.1534 3.765823 +206.1684 1.550633 +206.1888 1.234177 +206.2233 1.139241 +206.2486 1.898734 +206.6099 0.727848 +296.1354 1.139241 +315.1545 1.012658 +327.1572 10.28481 +327.2004 1.139241 +358.1447 0.727848 +358.2002 97.341772 + +# SampleName = N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide +# InChI = InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) +# InChIKey = UONFBIWUOHBYQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017592000006061426 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.2024 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000001000000000001000000000011000000010010001101110110111011001011001001101011111001110011011011111111111000000000000000000000000000 +121.0286 49.4 +121.0631 1.311111 +287.1653 100 +287.2101 1.611111 +287.2355 2.511111 +287.3164 1.111111 +406.2016 72.955556 +406.256 1.177778 + +# SampleName = 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one +# InChI = InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) +# InChIKey = IXRKDGGGFFCRIR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.017339999999421707 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0979 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000010100000000000010011000111010001000010110001001100011100000000010101011110011010001101111111000000000000000000000000000 +111.2097 4.352806 +135.614 5.956472 +172.5635 8.018328 +241.0767 13.402062 +249.0561 9.621993 +255.2302 100 + +# SampleName = 1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(2-piperidylethyl)oxycarbonyl]pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate +# InChI = InChI=1S/C39H61NO5/c1-26(41)45-31-13-14-37(6)30(34(31,2)3)12-15-39(8)32(37)29(42)24-27-28-25-36(5,17-16-35(28,4)18-19-38(27,39)7)33(43)44-23-22-40-20-10-9-11-21-40/h24,28,30-32H,9-23,25H2,1-8H3 +# InChIKey = VDHYPSXGMGKEHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04994799996893562 +# MSLevel = MS2 +# IonizedPrecursorMass = 624.4623 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000011100000000110000000010011110001001101100110100111001111001000111011010111111011111111110111000000000000000000000000000 +267.2645 21.186441 +624.4547 100 + +# SampleName = (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate +# InChI = InChI=1S/C27H40O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-22,31H,5-15H2,1-4H3 +# InChIKey = DMAXEADUOQCSHM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 467.2768 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001000000000000000011100001000010011001000100110100001001111001000100111010111011010110101100111000000000000000000000000000 +407.2535 5.6 +467.2734 100 + +# SampleName = Cytisine +# InChI = InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 +# InChIKey = ANJTVLIZGCUXLD-DTWKUNHWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.1179 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000000000000000000001000000001100010100110001010000011110001000010100001001110000110000000011000110100101101111010010111000000000000000000000000000 +102.0502 2.217295 +103.0534 57.760532 +104.0475 57.538803 +105.0574 47.67184 +105.0852 2.32816 +106.0649 40.022173 +107.0513 3.547672 +108.0453 9.423503 +109.0535 6.54102 +115.055 24.833703 +116.0466 8.425721 +116.0591 2.217295 +117.0592 21.95122 +117.075 3.436807 +118.0642 23.170732 +119.0691 3.436807 +120.0473 2.660754 +120.0815 37.361419 +122.0567 7.317073 +127.0511 12.084257 +127.0672 2.439024 +128.0505 5.432373 +129.0685 2.32816 +130.0658 31.374723 +131.0803 2.549889 +132.0479 5.432373 +132.0802 7.206208 +133.0514 62.305987 +133.0813 2.549889 +134.0587 31.152993 +134.0956 9.866962 +142.0647 4.21286 +143.0718 10.75388 +144.0797 6.208426 +146.0593 58.536585 +146.0958 4.323725 +147.0649 13.636364 +148.075 100 +148.119 3.104213 +160.0766 2.549889 +162.0912 5.543237 + +# SampleName = 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene +# InChI = InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) +# InChIKey = FQFJIJMMCVBRBL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06267600002729523 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.1867 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000001010100010000001101001000010011001001110000001110011100010000010000111100101110011100111111000000000000000000000000000 +107.0549 1.01083 +107.0607 0.830325 +118.0483 1.191336 +119.0591 16.064982 +121.0628 8.700361 +131.0599 5.776173 +132.0673 29.530686 +132.1025 1.624549 +133.0736 4.115523 +143.0596 3.754513 +144.0668 13.754513 +145.0758 8.483755 +157.0749 13.212996 +159.0937 0.758123 +219.0898 9.855596 +221.107 10.108303 +221.1395 1.119134 +222.1139 0.794224 +223.1202 2.34657 +232.101 0.938628 +233.1071 22.563177 +233.1441 1.227437 +234.0911 1.083032 +235.0887 6.173285 +236.1062 1.263538 +237.094 2.707581 +247.0902 1.227437 +249.0923 1.516245 +249.106 2.057762 +250.117 0.866426 +251.1186 3.754513 +261.113 100 +261.1554 3.501805 +261.1807 1.552347 +261.1973 0.794224 +261.26 1.407942 +261.4837 0.722022 +262.1204 16.750903 +262.1339 0.794224 +262.1619 0.794224 +265.1324 28.555957 +265.1764 1.046931 +265.19 1.046931 +383.1955 0.866426 + +# SampleName = Foliosidine +# InChI = InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3 +# InChIKey = IUPYLWAXGAJZQC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.051228000017999875 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1493 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001011100000000100011011010111010011000110110011000110001100011001011111011110111011111111111111000000000000000000000000000 +104.0544 4.553415 +105.0656 5.429072 +106.0647 4.378284 +108.04 3.677758 +116.0496 8.756567 +117.0331 3.677758 +117.058 11.558669 +118.0645 18.21366 +119.0525 7.880911 +120.0408 4.903678 +121.0518 6.129597 +130.066 8.931699 +134.0595 21.891419 +144.0445 16.637478 +144.0642 5.429072 +145.0252 11.383538 +145.0393 3.85289 +146.0584 36.952715 +147.0442 11.558669 +147.0637 5.779335 +148.0385 10.507881 +158.0616 6.830123 +159.0285 9.281961 +160.071 4.903678 +161.0455 14.010508 +162.0561 39.929947 +163.0605 21.541156 +172.039 7.355517 +173.0263 3.85289 +173.0454 19.614711 +174.0539 35.901926 +175.0626 8.231173 +176.0378 8.756567 +176.069 15.58669 +177.0687 3.85289 +178.0861 3.502627 +188.0641 4.028021 +188.0772 6.47986 +190.0491 51.488616 +191.0584 100 +191.0998 3.85289 +192.0644 5.779335 +204.0653 16.112084 +205.0731 47.110333 +206.081 85.464098 +206.1173 5.429072 + +# SampleName = Aspidocarpine +# InChI = InChI=1S/C22H30N2O3/c1-4-21-9-5-12-23-13-11-22(20(21)23)15-6-7-16(27-3)19(26)18(15)24(14(2)25)17(22)8-10-21/h6-7,17,20,26H,4-5,8-13H2,1-3H3 +# InChIKey = CITPXCNSMZMNIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01881999997976891 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.2329 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001000010010110000011011110110001001011111011101110001111000001011101111111111011111111111111000000000000000000000000000 +190.0872 0.763889 +190.1631 0.532407 +371.2327 100 + +# SampleName = Methyllycaconitine +# InChI = InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3 +# InChIKey = XLTANAWLDBYGFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02180000012685923 +# MSLevel = MS2 +# IonizedPrecursorMass = 683.3538 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010001000001001000000010110011111011110110011001111101111101111001111011101111111111111111011111111111111000000000000000000000000000 +108.0793 22.293706 +121.0734 1.258741 +121.084 1.314685 +122.0953 12.41958 +124.1112 1.174825 +138.089 1.482517 +151.0714 1.678322 +159.0871 1.174825 +162.1285 1.118881 +178.0793 1.034965 +188.1028 1.090909 +193.0982 1.622378 +216.0648 37.538462 +216.1311 1.118881 +217.1 1.482517 +219.1157 1.51049 +221.1142 1.174825 +223.1134 1.538462 +231.0974 1.342657 +233.1358 1.398601 +251.1367 1.118881 +277.1291 1.286713 +322.1839 1.062937 +336.1822 3.188811 +340.2291 2.041958 +353.1472 1.090909 +354.207 2.853147 +358.2288 1.370629 +368.223 1.706294 +386.2332 8.727273 +515.2603 1.062937 +541.2579 2.545455 +559.2792 2.06993 +569.2689 2.881119 +573.3003 3.664336 +587.2634 3.664336 +591.2899 1.902098 +601.2888 3.944056 +605.3168 3.552448 +605.3462 2.097902 +619.3016 14.153846 +619.3526 1.482517 +633.3075 3.804196 +651.3226 15.104895 +651.3664 1.426573 +665.3401 2.06993 +683.3514 100 +683.4693 2.825175 +683.5247 1.118881 +683.9514 1.118881 +684.0256 1.090909 +684.3472 2.013986 +684.4309 1.034965 + +# SampleName = N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide +# InChI = InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) +# InChIKey = UONFBIWUOHBYQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017592000006061426 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.2024 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000001000000000001000000000011000000010010001101110110111011001011001001101011111001110011011011111111111000000000000000000000000000 +121.0291 100 +121.0621 3.13376 +121.0827 0.95594 + +# SampleName = Aspidocarpine +# InChI = InChI=1S/C22H30N2O3/c1-4-21-9-5-12-23-13-11-22(20(21)23)15-6-7-16(27-3)19(26)18(15)24(14(2)25)17(22)8-10-21/h6-7,17,20,26H,4-5,8-13H2,1-3H3 +# InChIKey = CITPXCNSMZMNIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01881999997976891 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.2329 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001000010010110000011011110110001001011111011101110001111000001011101111111111011111111111111000000000000000000000000000 +124.1112 100 +130.0639 10.833333 +138.1281 11.666667 +146.0557 12.916667 +152.0689 21.25 +152.1399 12.083333 +158.0562 10.416667 +161.0417 10 +161.1222 13.333333 +162.1256 10 +164.1443 22.5 +166.0857 10.833333 +175.067 15.833333 +176.0691 54.166667 +178.0838 10 +189.078 11.25 +190.0859 72.916667 +190.1601 29.166667 +194.0771 11.25 +202.0868 9.166667 +204.1003 13.333333 +208.0987 9.166667 +218.1117 13.333333 +218.125 8.75 +228.1015 10.416667 +240.1017 8.75 +242.1179 15 +243.1318 9.583333 +254.1196 8.75 +272.1621 10 +284.1628 22.916667 +314.1927 11.25 +329.2206 24.583333 +371.2236 17.5 +371.231 71.25 + +# SampleName = N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide +# InChI = InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) +# InChIKey = UONFBIWUOHBYQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017592000006061426 +# MSLevel = MS2 +# IonizedPrecursorMass = 406.2024 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000001000000000001000000000011000000010010001101110110111011001011001001101011111001110011011011111111111000000000000000000000000000 +121.0288 100 +121.0635 3.343211 +121.1315 1.48165 +287.1642 23.676012 +287.2202 0.638249 +406.202 0.934579 + +# SampleName = 6,7-DIMETHOXY-1-(3.4-DIMETHOXYBENZYL)-ISOQUINOLINE +# InChI = InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 +# InChIKey = XQYZDYMELSJDRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06584799996289803 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1544 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000000000001000010010001000001110000000100011100000000010011011110011010011101111111000000000000000000000000000 +158.0647 5.152225 +159.0645 6.557377 +170.0592 6.791569 +171.0669 73.302108 +172.075 5.152225 +186.0522 10.538642 +187.0629 12.412178 +202.0855 64.637002 +252.1012 4.918033 +280.0989 21.311475 +280.1371 4.918033 +294.1141 8.196721 +296.1271 13.81733 +308.0835 4.918033 +308.0925 26.697892 +309.1002 7.259953 +324.1238 100 + +# SampleName = (+)-Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1 +# InChIKey = KMPWYEUPVWOPIM-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1810 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000100000000000000011000000001100000000110001100010011110001000001100000101110011011010000011100101101101111011110011111000000000000000000000000000 +277.1685 3.646564 +295.1793 100 + +# SampleName = Riboflavin +# InChI = InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) +# InChIKey = AUNGANRZJHBGPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008359999981166766 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1310 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000011000000000000000001001011110100100011110010110110011100110100001011110001110011001011110111110111011111111111111000000000000000000000000000 +105.741 1.378327 +116.0456 1.473384 +116.751 0.95057 +210.0648 1.330798 +210.9317 1.568441 +212.0824 11.21673 +217.002 1.901141 +241.0709 6.891635 +248.9 0.998099 +255.0889 100 +255.1217 1.663498 +255.1396 1.473384 +255.1949 1.425856 +255.2403 1.425856 +255.5387 1.045627 +255.5614 1.093156 +294.5872 1.140684 + +# SampleName = Cytisine +# InChI = InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 +# InChIKey = ANJTVLIZGCUXLD-DTWKUNHWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.1179 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000000000000000000001000000001100010100110001010000011110001000010100001001110000110000000011000110100101101111010010111000000000000000000000000000 +120.0805 1.772027 +130.0652 1.310476 +133.0512 1.615429 +134.0586 1.697849 +146.0606 1.500041 +148.0755 100 +148.1124 1.91214 +148.1288 1.32696 +148.1582 1.054974 +148.1883 2.20061 +160.0762 1.20333 +162.0892 3.090744 +174.0923 1.12091 +191.1175 62.053903 +191.1614 1.500041 +191.2455 1.096184 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014039999996384722 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0550 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +135.0461 4.656319 +153.0196 5.986696 +161.0246 2.217295 +241.0468 2.993348 +287.0541 100 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.1179 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +174.0932 6.42487 +200.0912 5.388601 +215.1164 100 + +# SampleName = Riboflavin +# InChI = InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) +# InChIKey = AUNGANRZJHBGPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03964000006817514 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.1456 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000011000000000000000001001011110100100011110010110110011100110100001011110001110011001011110111110111011111111111111000000000000000000000000000 +145.0738 9.960159 +170.0753 8.76494 +172.087 100 +198.067 33.067729 +243.0888 25.896414 + +# SampleName = 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one +# InChI = InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) +# InChIKey = IXRKDGGGFFCRIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1125 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000010100000000000010011000111010001000010110001001100011100000000010101011110011010001101111111000000000000000000000000000 +101.9451 12.857143 +104.043 6.428571 +105.0587 6.904762 +107.047 4.761905 +117.057 38.333333 +120.0459 24.52381 +122.0591 100 +127.0464 13.809524 +130.0633 8.333333 +132.0431 10.714286 +133.0505 13.809524 +141.0556 6.666667 +144.0763 5.714286 +145.057 14.761905 +152.0647 5 +153.0557 10.47619 +154.0664 32.142857 +155.0287 10.47619 +155.071 5.238095 +157.0517 9.761905 +158.0576 23.571429 +160.0366 7.857143 +160.0753 20 +161.0457 20 +168.0803 14.285714 +169.0473 5 +169.0878 17.857143 +170.0595 40.952381 +171.0687 5.238095 +172.0332 7.142857 +172.0808 5.714286 +173.0419 15.714286 +173.0498 31.428571 +173.0851 7.619048 +179.0739 9.52381 +180.0565 5.238095 +182.0575 18.809524 +185.0462 24.047619 +186.0525 29.761905 +187.0631 9.761905 +188.0696 5.952381 +196.0717 12.619048 +197.0829 54.285714 +198.0551 26.190476 +199.0595 13.571429 +200.0676 44.52381 +200.1013 5.238095 +201.0409 24.285714 +204.0651 13.809524 +207.0596 5.47619 +213.0456 6.428571 +214.0513 6.666667 +214.0781 5 +215.0913 9.761905 +216.0644 5 +224.0644 5 +227.0622 8.809524 +228.0656 43.333333 +242.0785 32.619048 +243.081 7.380952 + +# SampleName = 6,7-DIMETHOXY-1-(3.4-DIMETHOXYBENZYL)-ISOQUINOLINE +# InChI = InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 +# InChIKey = XQYZDYMELSJDRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06584799996289803 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1544 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000000000001000010010001000001110000000100011100000000010011011110011010011101111111000000000000000000000000000 +171.0673 0.856955 +202.0852 5.372446 +324.1195 2.059987 +325.1319 0.906394 +340.1546 100 + +# SampleName = Luteolin-7-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 +# InChIKey = PEFNSGRTCBGNAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06253999998762083 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.1079 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +287.0547 100 + +# SampleName = 6,7-DIMETHOXY-1-(3.4-DIMETHOXYBENZYL)-ISOQUINOLINE +# InChI = InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 +# InChIKey = XQYZDYMELSJDRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06584799996289803 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1544 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000000000001000010010001000001110000000100011100000000010011011110011010011101111111000000000000000000000000000 +123.0399 1.641497 +123.0469 1.510177 +171.0682 7.353907 +172.0726 1.378858 +202.0864 51.608667 +202.1287 1.969796 +295.1206 2.954695 +296.1196 3.611293 +296.1413 1.313198 +310.112 2.823375 +324.1234 24.294156 +325.1297 6.828628 +340.1535 100 + +# SampleName = Loline +# InChI = InChI=1S/C8H14N2O/c1-9-7-6-4-10-3-2-5(11-6)8(7)10/h5-9H,2-4H2,1H3/t5?,6-,7+,8-/m1/s1 +# InChIKey = OPMNROCQHKJDAQ-KTUCCBJNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 155.1179 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000000000000000000000110010110001101011110110001001001100000101110000011001100011000100001101111011110110111000000000000000000000000000 +108.0808 0.69884 +110.0936 0.553797 +112.0753 22.587025 +112.1035 0.857068 +124.0757 9.836498 +126.0905 2.637131 +155.1175 100 + +# SampleName = Sparteine +# InChI = InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2 +# InChIKey = SLRCCWJSBJZJBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.2169 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000010000110000000000010110001000001100000101110000011000000011000100101101001011010010101000000000000000000000000000 +235.2167 100 + +# SampleName = Methyllycaconitine +# InChI = InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3 +# InChIKey = XLTANAWLDBYGFU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02180000012685923 +# MSLevel = MS2 +# IonizedPrecursorMass = 683.3538 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000001000000010001000001001000000010110011111011110110011001111101111101111001111011101111111111111111011111111111111000000000000000000000000000 +619.3056 1.363255 +651.3382 1.027685 +683.3535 100 +683.4346 4.089765 +683.5851 1.489094 +683.7142 1.300336 +684.1884 1.069631 +684.3663 1.572987 + +# SampleName = Pinocembrine +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 +# InChIKey = URFCJEUYXNAHFI-CYBMUJFWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0809 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +131.0479 18.526786 +153.0175 36.383929 +176.9855 8.258929 +178.9836 5.133929 +257.0806 100 + +# SampleName = Laudanosine +# InChI = InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +# InChIKey = KGPAYJZAMGEDIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015655999959562905 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.2013 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000010110001000001110110100110011111000000011011011111111011011111111111000000000000000000000000000 +121.0609 1.479655 +136.0521 1.233046 +150.0651 1.315249 +151.0747 18.290177 +158.0726 3.575832 +159.0805 2.42499 +165.0884 7.274969 +174.0684 3.78134 +177.0902 1.561858 +189.0913 28.11344 +189.1314 0.863132 +190.0863 1.109741 +191.0923 1.315249 +206.1174 100 +206.1532 2.877106 +206.1725 1.644061 +206.1916 1.520756 +206.2489 1.767365 +264.1175 0.945335 +280.1071 0.863132 +284.1438 1.685162 +295.1361 1.520756 +296.1385 3.78134 +312.1471 1.808467 +327.1587 9.494451 +358.201 7.56268 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03706800001168631 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.1033 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +144.6243 1.547988 +197.0677 10.139319 +198.0803 100 +198.1119 1.702786 +198.1251 5.185759 +213.102 82.739938 + +# SampleName = Pinocembrine +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 +# InChIKey = URFCJEUYXNAHFI-CYBMUJFWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +133.0282 0.678305 +136.0167 1.4204 +141.0699 0.591125 +145.0654 8.035467 +151.0035 15.894448 +164.0106 2.817411 +169.066 4.112356 +171.0443 6.655468 +172.0529 1.60114 +177.0183 0.533713 +183.0811 1.403389 +185.0608 2.202896 +187.0759 4.122988 +193.0654 0.635778 +211.0764 6.276978 +213.0552 20.542644 +213.0968 0.767611 +227.0726 1.820154 +255.0664 100 + +# SampleName = Riboflavin +# InChI = InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) +# InChIKey = AUNGANRZJHBGPY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008359999981166766 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1310 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000011000000000000000001001011110100100011110010110110011100110100001011110001110011001011110111110111011111111111111000000000000000000000000000 +109.6273 1.482326 +162.401 1.254276 +202.0585 2.280502 +212.0827 2.223489 +217.0035 6.214367 +241.0737 1.653364 +243.1107 2.109464 +252.5358 1.881414 +255.0878 100 +255.1289 9.464082 +255.1573 1.482326 +255.1686 1.539339 +255.2342 1.482326 +255.6898 1.197263 +257.1173 2.223489 +268.5685 1.881414 +284.0752 1.938426 +292.984 1.710376 +316.861 1.539339 +375.1283 24.059293 + +# SampleName = RUTIN +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 +# InChIKey = IKGXIBQEEMLURG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03911999999672844 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.1607 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +303.0486 100 +465.0979 16.50165 + +# SampleName = Glabranine +# InChI = InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3 +# InChIKey = DAWSYIQAGQMLFS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0648800000249139 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1435 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000010100000000000011100000011010001000000110010000000011100011000010110011110011010110101101111000000000000000000000000000 +165.0185 16.753927 +269.0814 100 +325.143 68.324607 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03706800001168631 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.1033 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +141.3171 4.844291 +154.0521 6.228374 +168.0734 5.420992 +169.0359 2.652826 +169.0564 4.61361 +169.0782 3.921569 +170.0602 20.069204 +170.0737 2.883506 +180.5438 2.537486 +182.0511 14.302191 +183.057 3.690888 +189.7438 2.768166 +196.0671 8.535179 +197.0692 100 +197.0937 6.113033 +197.1216 2.883506 +198.0788 5.536332 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014039999996384722 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0550 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +161.0196 2.337938 +287.0548 100 + +# SampleName = Loline +# InChI = InChI=1S/C8H14N2O/c1-9-7-6-4-10-3-2-5(11-6)8(7)10/h5-9H,2-4H2,1H3/t5?,6-,7+,8-/m1/s1 +# InChIKey = OPMNROCQHKJDAQ-KTUCCBJNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 155.1179 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000000000000000000000110010110001101011110110001001001100000101110000011001100011000100001101111011110110111000000000000000000000000000 +106.0641 2.750491 +108.0821 5.579568 +109.0868 1.060904 +110.0945 2.750491 +111.0915 4.282908 +112.0752 100 +112.0939 1.178782 +112.1014 1.72888 +112.1251 1.611002 +112.1468 0.943026 +112.1725 1.72888 +124.0743 27.465619 +126.0895 9.233792 +138.0929 1.650295 +155.1175 64.243615 + +# SampleName = Luteolin-7-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 +# InChIKey = PEFNSGRTCBGNAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06253999998762083 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.1079 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +135.0416 5.123967 +287.0534 100 + +# SampleName = (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate +# InChI = InChI=1S/C27H40O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-22,31H,5-15H2,1-4H3 +# InChIKey = DMAXEADUOQCSHM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 503.3009 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001000000000000000011100001000010011001000100110100001001111001000100111010111011010110101100111000000000000000000000000000 +106.5544 1.075772 +156.7755 1.028999 +173.5721 1.169317 +240.935 1.122544 +243.9112 1.122544 +310.4407 1.075772 +339.1667 1.028999 +383.2585 7.764266 +443.2731 9.073901 +503.2993 100 + +# SampleName = 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene +# InChI = InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) +# InChIKey = FQFJIJMMCVBRBL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014676000034796743 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.1721 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000011000000001010100010000001101001000010011001001110000001110011100010000010000111100101110011100111111000000000000000000000000000 +131.0615 37.798408 +131.0932 2.519894 +173.0117 3.779841 +202.944 5.172414 +217.003 64.38992 +217.0329 2.519894 +217.0772 3.050398 +235.0799 3.580902 +249.1 3.713528 +259.0984 12.334218 +259.125 3.31565 +349.1388 3.779841 +349.5566 2.917772 +381.1703 100 + +# SampleName = Sparteine +# InChI = InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2 +# InChIKey = SLRCCWJSBJZJBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02516800003604658 +# MSLevel = MS2 +# IonizedPrecursorMass = 235.2169 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000010000110000000000010110001000001100000101110000011000000011000100101101001011010010101000000000000000000000000000 +233.2088 5.604484 +235.2168 100 + +# SampleName = Glabranine +# InChI = InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3 +# InChIKey = DAWSYIQAGQMLFS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01687999997557199 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.1289 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000010100000000000011100000011010001000000110010000000011100011000010110011110011010110101101111000000000000000000000000000 +109.0664 0.78285 +133.0661 1.674094 +136.0158 1.786503 +145.0651 0.604199 +151.0757 1.951102 +161.0234 0.650367 +164.0106 4.865711 +169.0659 0.572082 +171.0439 1.916978 +175.0743 0.883215 +176.0115 0.712594 +219.0651 4.398009 +232.0773 0.501827 +237.1275 0.893251 +245.0811 0.706572 +267.0653 0.845076 +268.0743 1.758401 +279.1404 2.159862 +280.0719 0.734674 +281.1166 4.668995 +295.1325 0.901281 +323.1286 100 + +# SampleName = 3',4',5,7-TETRAACETOXYFLAVON +# InChI = InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 +# InChIKey = MABQMQKDSPCURQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027224000007208815 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0973 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +287.0522 5.142857 +329.0638 9.142857 +371.0759 43.428571 +413.0855 100 + +# SampleName = 6a,12a-Didehydroamorphigenin +# InChI = InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 +# InChIKey = ZHDJHNSKUYZDCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021020000019689178 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.1282 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000000000001000100000110000011101001011010001000100110000001000011101001000011110011110011011110101101111000000000000000000000000000 +349.0998 1.892285 +363.1044 2.765648 +377.0976 5.967977 +378.1116 2.838428 +408.1245 1.819505 +409.1257 100 + +# SampleName = Formononetin +# InChI = InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 +# InChIKey = HKQYGTCOTHHOMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.992 36.543909 +107.0427 8.78187 +133.0633 6.232295 +136.0136 7.365439 +137.0167 5.949008 +185.0509 6.232295 +196.0452 13.314448 +213.0895 9.915014 +226.0586 12.464589 +237.0551 18.696884 +238.3466 6.515581 +253.0468 26.345609 +254.055 34.844193 +269.0784 100 +269.1006 6.515581 + +# SampleName = 2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 +# InChIKey = JDAPIOVVXOAJOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009751999868967687 +# MSLevel = MS2 +# IonizedPrecursorMass = 743.1818 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +109.0314 16.363636 +169.0488 30.606061 +271.0718 6.666667 +287.05 6.363636 +329.0727 7.272727 +331.0979 7.272727 +371.0746 63.333333 +413.0863 100 +413.122 8.484848 +701.1631 87.575758 +701.2156 24.848485 +743.1807 45.151515 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03706800001168631 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.1033 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +121.4677 1.822323 +138.1183 2.505695 +171.0626 2.126044 +173.6429 2.657555 +182.5732 2.505695 +197.0706 29.536826 +198.0801 100 +198.1082 1.518603 +198.1265 3.644647 +198.1529 1.822323 +198.5499 2.277904 +198.6441 1.518603 +199.084 2.885345 +213.1071 2.126044 + +# SampleName = Loline +# InChI = InChI=1S/C8H14N2O/c1-9-7-6-4-10-3-2-5(11-6)8(7)10/h5-9H,2-4H2,1H3/t5?,6-,7+,8-/m1/s1 +# InChIKey = OPMNROCQHKJDAQ-KTUCCBJNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 155.1179 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000000000000000000000110010110001101011110110001001001100000101110000011001100011000100001101111011110110111000000000000000000000000000 +106.0662 31.410256 +112.0752 100 +124.0698 26.282051 + +# SampleName = Harmaline +# InChI = InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 +# InChIKey = QJOZJXNKVMFAET-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010932000009233889 +# MSLevel = MS2 +# IonizedPrecursorMass = 215.1179 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000000000000000000000001101100110000000101001111110011001001110010111110001100000001011000111101111111011110111111000000000000000000000000000 +130.0614 16.949153 +133.0521 9.745763 +159.068 9.322034 +172.076 8.898305 +172.0994 30.084746 +174.0907 88.135593 +198.0816 13.983051 +200.0916 97.881356 +215.1178 100 + +# SampleName = Pinocembrine +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 +# InChIKey = URFCJEUYXNAHFI-CYBMUJFWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0809 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +103.0521 17.405405 +131.0478 46.810811 +131.0802 2.810811 +131.9914 2.27027 +147.081 7.243243 +151.0438 4.864865 +153.0184 100 +153.057 2.162162 +154.0171 3.135135 +178.9884 2.810811 +215.072 2.702703 +229.0518 2.162162 +239.05 3.027027 +257.0807 19.891892 + +# SampleName = KOJIC ACID +# InChI = InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 +# InChIKey = BEJNERDRQOWKJM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032672000031652715 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.0193 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000100000010000000011000000000100100000000000001100011000011110010010001011110101000111000000000000000000000000000 +111.0091 13.978495 +113.0238 13.44086 +141.0187 100 + +# SampleName = Pinocembrine +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 +# InChIKey = URFCJEUYXNAHFI-CYBMUJFWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0809 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +103.0525 62.433862 +153.0173 100 + +# SampleName = 3',4',5,7-TETRAACETOXYFLAVON +# InChI = InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 +# InChIKey = MABQMQKDSPCURQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027224000007208815 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0973 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +287.0595 7.524752 +329.063 70.693069 +329.1253 4.158416 +371.0737 100 +371.1265 5.742574 +413.0766 6.138614 +413.0998 14.653465 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +91.0417 59.967604 +118.0525 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0525 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +118.0524 100 + +# SampleName = indazole +# InChI = InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) +# InChIKey = BAXOFTOLAUCFNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 119.0604 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000100000000000010001000001000010010000000000101000010001000000000000001110110000000000010000101000101100001000011101000000000000000000000000000 +65.0385 0.398567 +91.0543 0.368968 +92.0494 6.064653 +119.0603 100 + +# SampleName = 1-NAPHTHYLAMINE +# InChI = InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +# InChIKey = RUFPHBVGCFYCNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02471200002673868 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0808 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000010001000000000000000010010000000101000000001100101100001010011101000000000000000000000000000 +103.0542 0.878418 +115.0541 0.755205 +116.0619 7.611052 +117.0697 100 +127.0541 1.850732 +128.0619 2.052553 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +104.0494 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = BENZONITRILE +# InChI = InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H +# InChIKey = JFDZBHWFFUWGJE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.024839999994696882 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.0495 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000000011101000000000000000000000000000 +104.0494 100 + +# SampleName = 2-methylimidazole +# InChI = InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6) +# InChIKey = LXBGSDVWAMZHDD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025808000003735287 +# MSLevel = MS2 +# IonizedPrecursorMass = 83.0604 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000001010100010000000000001000000000000000100000001110000000000000010000101000101100001000111001000000000000000000000000000 +83.0603 100 + +# SampleName = 1-decylamine +# InChI = InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3 +# InChIKey = MHZGKXUYDGKKIU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02573599996935627 +# MSLevel = MS2 +# IonizedPrecursorMass = 158.1903 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010001001101110100010000011000000001000000001100101011010110000000000000000000000000000000 +115.0542 100 +143.0726 96.195989 + +# SampleName = {3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate +# InChI = InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 +# InChIKey = RFTHIXXAUSTEOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0036760000057256548 +# MSLevel = MS2 +# IonizedPrecursorMass = 657.1814 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010001000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +109.0281 28.888889 +109.0548 2.031746 +127.0384 10.412698 +131.0437 1.777778 +161.0932 1.269841 +169.0546 2.349206 +285.0747 100 +285.1312 5.714286 + +# SampleName = 7,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H +# InChIKey = DYARIVMCYYQNNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +117.0358 0.664211 +133.0282 0.527461 +135.0076 4.28388 +180.0597 0.62793 +181.0631 0.55816 +196.0488 0.630721 +209.0641 0.926546 +224.0487 1.546104 +225.0567 1.04376 +253.0503 100 + +# SampleName = 7,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H +# InChIKey = DYARIVMCYYQNNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 117 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +101.0371 2.417649 +103.0181 2.175884 +103.0291 0.906618 +103.0568 2.357208 +104.0271 5.46993 +105.0354 4.92596 +105.4516 0.785736 +107.0102 2.266546 +108.2649 0.604412 +110.5857 1.239045 +113.0385 4.019341 +115.0121 1.178604 +115.0186 3.233605 +115.0526 2.96162 +116.0328 1.813237 +117.0344 100 +117.0656 2.931399 +117.0914 0.99728 +117.1359 1.087942 +117.2508 0.664853 +127.0548 2.175884 +127.8374 0.604412 +128.0554 0.664853 +128.3062 1.208824 +129.0341 13.025083 +129.063 0.604412 +130.0399 2.206105 +131.0461 2.538531 +132.0215 11.423391 +133.0287 14.596555 +133.0647 0.604412 +135.0073 48.866727 +135.0424 0.96706 +135.0555 0.695074 +135.0803 0.906618 +135.9049 0.664853 +139.0547 2.266546 +140.5702 0.876398 +141.0314 10.154125 +141.0675 4.744636 +142.0411 1.087942 +142.0487 0.755515 +142.7131 0.815956 +143.0495 3.505591 +145.0272 2.538531 +145.6513 0.846177 +149.0039 0.634633 +151.0534 5.681475 +151.0682 1.178604 +152.0611 7.9178 +153.0722 3.44515 +153.3834 0.664853 +154.043 7.071623 +155.049 7.524932 +155.788 0.725295 +156.0586 3.868238 +157.0301 3.807797 +157.0616 1.631913 +158.0345 2.326987 +158.0451 0.664853 +159.0442 7.041402 +160.0149 4.865518 +161.024 6.557872 +161.8953 1.087942 +163.0294 0.634633 +165.0328 1.390148 +165.0703 1.631913 +167.0484 9.39861 +168.061 3.44515 +169.032 1.541251 +169.0666 13.659716 +169.0962 0.96706 +170.7135 0.695074 +171.0464 1.692354 +178.0528 0.695074 +179.0484 7.796917 +180.0572 32.880024 +180.0978 1.208824 +180.8883 0.785736 +181.0653 9.42883 +182.0368 17.376851 +183.0428 13.145966 +184.0453 1.299486 +185.0223 8.975521 +185.063 4.321547 +185.1108 0.755515 +187.0072 0.846177 +187.0431 1.48081 +191.0576 0.785736 +194.0381 0.664853 +195.0437 35.6301 +195.0775 0.876398 +195.0882 0.96706 +196.0512 32.910245 +196.0962 1.903898 +197.062 9.368389 +198.0252 2.296766 +199.0455 1.813237 +207.0385 1.99456 +208.0536 13.327289 +208.0938 0.695074 +209.0181 0.785736 +209.0623 10.214566 +209.0993 1.208824 +210.0355 6.497431 +211.0415 6.678755 +223.0388 11.634935 +224.0477 40.888486 +224.0869 2.206105 +224.1379 0.755515 +225.0602 4.533092 +235.0339 2.175884 +238.1795 0.755515 +251.0324 1.934119 +252.0477 2.810517 +252.0735 1.48081 +253.0508 28.19583 + +# SampleName = Glabranine +# InChI = InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3 +# InChIKey = DAWSYIQAGQMLFS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01687999997557199 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.1289 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000010100000000000011100000011010001000000110010000000011100011000010110011110011010110101101111000000000000000000000000000 +323.1289 100 + +# SampleName = RUTIN +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 +# InChIKey = IKGXIBQEEMLURG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008879999882083212 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.1461 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +106.2468 0.559475 +179.0019 0.510825 +181.0857 0.729749 +215.0396 0.5838 +235.9981 0.802724 +243.0256 0.510825 +270.0076 0.53515 +271.0261 1.581124 +272.0281 1.581124 +298.9847 0.754074 +299.0077 0.53515 +299.0325 0.851374 +300.0306 10.021892 +301.0344 9.121868 +301.0528 0.559475 +305.0044 0.53515 +343.6512 0.63245 +361.9175 0.510825 +387.017 0.608125 +428.1306 0.778399 +458.2756 0.851374 +522.1086 0.510825 +580.9456 0.827049 +608.1308 4.135247 +608.1726 1.410849 +609.069 0.53515 +609.1456 100 + +# SampleName = Amorphigenin +# InChI = InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 +# InChIKey = ZJMLELXRQUXRIU-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07095599994499935 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1439 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000110000011101001011010001000100110000001000011101001000011110011110011011110101101111000000000000000000000000000 +107.0495 23.846154 +108.0513 10.384615 +108.0591 8.076923 +117.0648 18.461538 +121.0718 8.076923 +124.0493 24.615385 +127.0573 10.769231 +131.0815 8.846154 +133.0632 30 +135.0425 15.769231 +136.0586 10 +137.0571 10.384615 +139.0712 18.846154 +141.0674 11.538462 +144.0591 9.230769 +145.0653 17.307692 +147.0401 17.307692 +148.0537 14.230769 +149.0229 15.384615 +151.0794 19.230769 +153.0693 12.307692 +155.0807 11.538462 +159.0425 35 +159.0754 8.076923 +165.0927 12.307692 +167.0724 12.692308 +168.0552 16.923077 +169.0634 9.615385 +170.0719 10 +171.0443 8.076923 +173.0933 8.076923 +177.0528 38.846154 +179.0607 8.076923 +179.0744 8.461538 +183.0732 12.307692 +191.0712 100 +192.0782 42.692308 +193.0891 8.846154 +198.0691 13.076923 +211.0757 40 +229.086 28.846154 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07192400005351374 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.1548 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +179.0662 1.283226 +220.0961 45.692026 +220.1386 2.520623 +353.0993 5.362053 +365.0958 1.649863 +383.1171 1.008249 +414.1529 100 + +# SampleName = RUTIN +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 +# InChIKey = IKGXIBQEEMLURG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008879999882083212 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.1461 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +101.0698 1.392962 +108.0141 0.806452 +114.2722 1.282991 +121.0292 1.576246 +141.0134 0.953079 +148.0159 0.769795 +151.0015 7.111437 +178.9977 6.121701 +185.0121 0.843109 +186.0244 0.843109 +198.2929 1.173021 +211.0445 0.843109 +215.1145 1.136364 +226.0276 0.953079 +227.0481 0.916422 +242.0169 2.565982 +243.036 1.64956 +255.0305 7.66129 +269.9853 1.429619 +270.0131 1.466276 +270.0274 0.843109 +271.0237 13.08651 +271.0795 1.099707 +272.0386 1.64956 +272.079 1.282991 +283.0272 0.953079 +298.0448 1.06305 +299.0189 2.199413 +300.0283 100 +300.0917 1.282991 +300.1108 1.942815 +300.1337 0.916422 +300.1868 1.282991 +300.4961 1.136364 +300.5298 0.806452 +300.6242 0.769795 +300.8778 0.733138 +301.0348 43.51173 +301.0921 2.565982 +301.1903 1.099707 +301.7284 0.879765 +320.3053 0.769795 +383.4528 0.769795 +507.9968 1.06305 +527.4926 1.246334 +536.2878 1.392962 +609.1424 7.954545 + +# SampleName = RUTIN +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 +# InChIKey = IKGXIBQEEMLURG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03911999999672844 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.1607 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +303.0484 100 + +# SampleName = Daphnoretin +# InChI = InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 +# InChIKey = JRHMMVBOTXEHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021276000040870713 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0656 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110110011110001010100101101111000000000000000000000000000 +179.037 5.395683 +353.0664 100 + +# SampleName = Formononetin +# InChI = InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 +# InChIKey = HKQYGTCOTHHOMP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0663 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +132.0213 1.572212 +135.008 1.928702 +195.0429 2.413163 +196.0515 0.722121 +208.0544 1.343693 +223.0405 5.292505 +224.0466 2.468007 +251.0348 4.369287 +252.0431 100 +252.0871 2.85192 +252.123 1.828154 +252.1896 1.517367 +252.2534 0.603291 +252.3011 0.548446 +267.0652 26.371115 + +# SampleName = 7,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H +# InChIKey = DYARIVMCYYQNNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +137.0233 1.889092 +145.032 0.944546 +165.0671 0.761731 +176.9882 6.764168 +255.0659 100 + +# SampleName = Laudanosine +# InChI = InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +# InChIKey = KGPAYJZAMGEDIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015655999959562905 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.2013 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000010110001000001110110100110011111000000011011011111111011011111111111000000000000000000000000000 +105.0709 7.155026 +107.0468 16.69506 +107.0557 3.918228 +108.058 6.473595 +115.0546 4.770017 +121.0646 9.540034 +124.0476 3.747871 +127.0515 4.770017 +129.0676 4.940375 +131.0535 9.199319 +133.0662 6.984668 +135.0445 9.710392 +136.0477 4.599659 +143.0501 7.836457 +144.0569 8.177172 +145.0594 4.940375 +145.086 15.672913 +145.0967 8.177172 +146.0747 7.836457 +150.0707 17.035775 +151.0744 100 +151.094 3.918228 +151.1092 5.28109 +158.0721 49.574106 +159.0434 13.458262 +159.0795 9.028961 +162.0911 16.354344 +163.0807 3.918228 +165.0903 10.051107 +173.086 6.473595 +174.0661 29.642249 +174.0928 7.836457 +188.0939 3.407155 +189.0869 14.650767 +190.0846 52.129472 +190.0949 3.918228 +191.0919 29.131175 +192.0931 3.918228 +206.116 79.216354 +206.1224 9.369676 +206.1554 3.577513 +226.0925 4.088586 +238.0923 5.792164 +251.1023 4.429302 +266.0945 3.747871 +269.1075 3.918228 +281.1138 8.517888 +284.1337 5.792164 +296.1409 4.940375 + +# SampleName = Ricinine +# InChI = InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 +# InChIKey = PETSAYFQSGAEQY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04650400001082744 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.0659 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000010001000010000000000000000000000001100010000100010011000111000000000010100001000110001100000000010000110000111010101111110111000000000000000000000000000 +108.0455 2.578616 +110.0596 3.27044 +138.0539 14.465409 +150.0406 2.012579 +165.0652 100 + +# SampleName = 3',4',5,7-TETRAACETOXYFLAVON +# InChI = InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 +# InChIKey = MABQMQKDSPCURQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027224000007208815 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0973 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +287.0562 100 +287.1 5.89198 +329.0663 33.060556 + +# SampleName = 2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 +# InChIKey = JDAPIOVVXOAJOM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 801.1878 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +176.2507 0.86159 +179.4274 0.639244 +190.9852 0.750417 +217.0051 0.86159 +243.9458 1.000556 +244.0758 0.833797 +249.7471 1.028349 +284.029 2.918288 +284.0575 0.555864 +285.043 2.445803 +285.6377 0.750417 +369.0668 1.778766 +513.1095 2.140078 +555.0997 0.639244 +557.2129 0.86159 +573.1146 4.363535 +615.0076 1.195108 +615.1335 100 +615.243 1.72318 +615.2794 1.222902 +615.3611 1.889939 +615.4308 0.639244 +615.4925 0.667037 +615.5513 0.555864 +615.604 0.722624 +615.7055 1.250695 +615.7463 1.250695 +615.8087 0.833797 +615.8867 1.278488 +615.9674 1.500834 +616.0854 0.722624 +616.1253 1.139522 +616.2097 0.833797 +616.3293 0.972763 +616.3922 0.917176 +616.4703 0.583658 +616.5805 0.611451 +616.7354 0.972763 +616.9719 0.583658 +617.0586 0.583658 +617.2406 0.555864 +617.2935 0.583658 +617.5154 0.583658 +618.5349 0.69483 +657.1479 9.811006 +657.2185 0.750417 +788.9041 0.583658 + +# SampleName = 2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 +# InChIKey = JDAPIOVVXOAJOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009751999868967687 +# MSLevel = MS2 +# IonizedPrecursorMass = 743.1818 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +109.0285 27.547771 +127.0337 7.643312 +169.0464 7.165605 +287.0584 12.579618 +329.0637 100 +329.1203 7.165605 +371.0732 74.522293 + +# SampleName = Glabranine +# InChI = InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3 +# InChIKey = DAWSYIQAGQMLFS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01687999997557199 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.1289 +# NumPeaks = 225 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000010100000000000011100000011010001000000110010000000011100011000010110011110011010110101101111000000000000000000000000000 +101.0389 7.887959 +103.0556 9.336768 +104.0247 4.668384 +105.0314 1.191243 +105.0376 0.772698 +105.0702 14.3915 +105.0986 0.676111 +106.0438 2.446877 +107.0109 1.738571 +107.0513 15.936896 +107.0865 9.207985 +107.0994 0.676111 +108.0221 31.229878 +109.0293 6.342563 +109.0652 58.209916 +109.0966 1.5132 +109.1055 0.83709 +115.0537 3.63812 +117.0342 7.244044 +117.0707 3.734707 +118.0418 3.541533 +119.0132 1.159047 +119.0522 0.676111 +119.0829 3.251771 +120.0217 28.074694 +120.0522 1.416613 +121.028 6.986478 +121.036 0.772698 +121.066 1.384417 +122.0004 2.704443 +122.0067 1.448809 +122.0364 1.641983 +123.0764 0.83709 +124.0155 0.804894 +125.0356 0.740502 +127.0569 3.605924 +129.0373 0.772698 +129.0708 11.171925 +130.0431 5.215712 +131.0144 1.545396 +131.0499 8.338699 +131.0865 14.3915 +132.0209 5.215712 +132.0566 1.255634 +133.0302 15.357373 +133.0654 88.506117 +133.0942 0.998068 +133.103 4.153252 +133.1718 1.416613 +134.0385 1.06246 +135.0092 3.477141 +135.0376 1.126851 +135.0468 0.965873 +136.0162 100 +136.0488 3.155184 +136.125 1.352222 +136.9911 1.191243 +137.0243 6.535737 +139.0578 3.090792 +141.0696 6.181584 +143.046 2.479073 +143.0532 1.738571 +144.0563 1.802962 +145.0275 3.380554 +145.0634 23.116549 +145.0969 0.83709 +146.0368 0.708307 +146.0768 1.126851 +147.0069 1.223439 +147.0466 2.382486 +147.0813 6.954282 +148.0159 27.237605 +148.0495 1.159047 +148.0612 1.255634 +149.0252 10.367032 +149.0597 9.884095 +149.0726 1.416613 +149.0956 1.802962 +149.1476 0.772698 +150.0333 1.030264 +151.075 35.83387 +151.1131 1.126851 +153.0732 1.352222 +153.675 0.643915 +155.0484 2.543464 +155.0862 1.384417 +156.0543 2.12492 +156.0599 3.187379 +157.0621 3.573728 +159.0471 2.285898 +159.0799 1.191243 +160.052 1.835158 +161.0245 30.843529 +161.0621 4.410818 +161.1037 0.869285 +163.0027 10.592402 +163.0397 1.223439 +163.0694 1.899549 +163.077 1.770766 +164.0098 27.656149 +165.0624 1.06246 +165.0724 1.867354 +167.0446 2.028332 +168.0608 1.770766 +169.0663 9.175789 +169.0997 0.643915 +171.044 61.107534 +171.0768 2.060528 +171.0872 1.320026 +171.1002 1.223439 +171.1212 1.030264 +172.0531 6.503542 +173.0192 0.740502 +173.0607 7.984546 +174.0308 1.609788 +175.0034 4.70058 +175.0393 4.893754 +175.076 16.065679 +176.0112 49.678042 +176.0471 11.043142 +176.0812 3.058596 +176.1348 0.901481 +177.018 7.147457 +177.0348 1.126851 +177.0587 0.965873 +178.0769 0.869285 +179.0843 2.897618 +180.055 1.030264 +181.0638 2.157115 +182.0671 0.676111 +183.0468 0.998068 +183.0572 0.83709 +183.079 2.189311 +184.0552 3.090792 +185.0517 1.06246 +186.0629 1.770766 +187.0773 1.320026 +188.0121 1.738571 +189.0174 14.455892 +189.053 5.280103 +191.034 1.996137 +191.0712 8.016742 +193.0627 1.416613 +193.0814 1.899549 +193.105 1.448809 +195.0813 1.06246 +195.1091 1.030264 +195.1217 2.060528 +196.0544 0.643915 +197.0599 3.122988 +197.0953 2.382486 +198.0652 5.891822 +201.0156 2.253703 +201.0954 2.253703 +202.0861 0.772698 +203.0328 3.122988 +203.0734 3.734707 +204.0856 1.448809 +206.0737 0.708307 +207.073 1.416613 +207.0977 0.901481 +208.0875 0.804894 +209.0611 5.859627 +209.1007 0.83709 +209.1307 1.223439 +210.0678 10.270444 +211.0736 2.157115 +212.0904 0.933677 +213.0515 0.83709 +213.1386 0.901481 +217.0526 2.80103 +219.0646 15.421764 +220.0905 1.030264 +221.0568 1.481005 +221.1 1.577592 +222.0707 1.159047 +223.0734 3.187379 +223.0925 2.511269 +224.0825 3.122988 +225.0578 5.086929 +226.0606 5.666452 +231.0601 0.869285 +232.0822 0.998068 +234.0651 1.126851 +235.0738 3.895686 +235.1044 2.285898 +235.1518 0.83709 +236.0765 1.320026 +237.0514 2.994205 +237.0895 0.772698 +237.129 8.209916 +238.0653 3.026401 +238.0905 1.094656 +239.0704 2.833226 +239.1076 2.35029 +240.0762 1.159047 +245.0792 2.865422 +245.1027 0.933677 +246.1073 1.28783 +251.0655 2.414681 +251.1007 0.804894 +251.1542 0.965873 +252.0759 2.221507 +252.1167 1.255634 +253.0459 4.314231 +253.1239 9.980683 +254.0512 1.06246 +255.14 0.643915 +263.1093 2.285898 +264.1146 0.998068 +265.0547 2.768835 +265.0878 1.545396 +267.0386 0.676111 +267.0677 5.280103 +268.0726 0.676111 +275.1016 0.869285 +277.1225 1.802962 +279.0655 14.488088 +279.1247 1.899549 +279.1414 0.998068 +281.1229 6.503542 +293.2834 0.804894 +295.1323 3.992273 +307.0995 1.641983 +323.1292 6.43915 + +# SampleName = Luteolin-7-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 +# InChIKey = PEFNSGRTCBGNAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014539999995122344 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.0933 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +239.7738 1.019223 +284.0295 2.760934 +285.0398 7.134563 +447.0924 100 + +# SampleName = Pinocembrine +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 +# InChIKey = URFCJEUYXNAHFI-CYBMUJFWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +101.0404 28.343239 +101.0741 1.002972 +103.0543 22.139673 +103.0806 0.89153 +105.0332 1.523031 +107.0136 100 +107.0445 2.080238 +107.0506 1.448737 +107.0667 1.225854 +107.0847 0.854383 +107.1107 1.225854 +108.022 47.325409 +108.0535 2.117385 +108.9864 0.780089 +108.9943 0.928678 +109.0272 3.640416 +115.0546 14.7474 +117.0346 14.264487 +117.0696 7.763744 +119.0197 1.15156 +120.0201 4.271917 +121.028 1.225854 +122.0005 6.203566 +123.0077 11.106984 +125.0231 3.08321 +127.0551 18.350669 +129.074 1.114413 +130.0426 16.047548 +131.0501 0.854383 +132.0258 0.965825 +133.0276 1.67162 +136.0144 15.193165 +136.0586 0.817236 +137.5486 0.817236 +139.052 2.488856 +139.061 1.114413 +141.0704 28.751857 +143.0492 16.307578 +145.0279 0.780089 +145.0651 63.410104 +145.1001 3.677563 +147.0455 1.040119 +150.7863 0.780089 +151.0028 32.206538 +151.052 2.934621 +152.0678 1.560178 +154.0583 0.89153 +155.0834 2.934621 +157.0627 3.71471 +163.0027 3.231798 +164.0117 6.426449 +165.0739 0.817236 +165.6639 1.857355 +167.0462 4.011887 +169.0672 17.830609 +171.0442 93.833581 +171.0831 1.448737 +171.0991 1.968796 +171.1296 0.780089 +171.1662 1.448737 +172.0507 10.549777 +172.093 0.742942 +177.0159 1.597325 +181.0692 1.448737 +182.0808 0.780089 +183.0819 3.417533 +184.0521 2.340267 +184.7318 0.89153 +185.0601 55.237741 +185.0942 2.488856 +185.1247 1.002972 +185.1868 0.965825 +187.0745 2.600297 +193.0721 1.114413 +195.0467 1.857355 +199.075 1.15156 +209.0564 0.965825 +210.0636 1.002972 +211.0805 4.123328 +213.0546 15.193165 +227.0657 2.080238 +227.0785 1.114413 +237.0701 0.780089 +255.0608 1.263001 +255.0738 1.67162 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06204000004572663 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0404 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +133.0282 1.355745 +151.0049 0.595205 +256.0361 1.162855 +257.0327 0.501516 +284.0311 1.388812 +284.2706 0.551116 +285.04 100 + +# SampleName = Fraxetin +# InChI = InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 +# InChIKey = HAVWRBANWNTOJX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05064400002652292 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.0445 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010001000011010001000000110000000001001100010000010110011110001010100101101111000000000000000000000000000 +107.0474 5.187835 +149.0216 10.19678 +163.0411 6.08229 +194.0211 4.830054 +209.0441 100 + +# SampleName = 5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate +# InChI = InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 +# InChIKey = FWZKNPRCZCUJMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027095999996618048 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1286 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +167.048 4 +183.0245 5.636364 +271.0621 12.545455 +274.0434 4.545455 +284.0673 8.909091 +285.0748 5.090909 +289.0746 4.545455 +297.0808 4.909091 +299.0562 38.545455 +311.049 21.636364 +312.0549 7.454545 +313.0615 7.272727 +314.0582 3.818182 +314.0761 28.363636 +314.1056 5.454545 +317.0654 82.727273 +325.0681 11.636364 +327.0438 11.636364 +329.0633 4.545455 +330.0476 4.545455 +331.079 3.818182 +341.0662 24.363636 +342.0728 85.636364 +343.0863 6 +345.0595 73.818182 +359.075 45.454545 +360.0842 46.727273 +360.1249 5.272727 +375.1065 100 +375.1435 4.363636 +375.1693 5.272727 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +104.9937 2.177858 +109.0645 1.905626 +135.0809 1.905626 +159.0412 16.424682 +195.0673 2.450091 +207.0639 100 +207.1106 4.537205 +207.1315 1.905626 +223.0599 1.905626 +231.1293 1.905626 +275.1293 2.813067 +285.111 3.901996 + +# SampleName = Pinocembrine +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 +# InChIKey = URFCJEUYXNAHFI-CYBMUJFWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +145.067 0.563814 +151.0035 0.846628 +171.0441 0.535714 +211.0752 0.53934 +213.0552 1.558194 +255.0666 100 + +# SampleName = Capensine +# InChI = InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 +# InChIKey = QJZRVRVZRIXGMR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1071 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001010100000000000010101000011010001000100110010000001001100000000011111011110011011110101101111000000000000000000000000000 +149.0189 2.55418 +149.0345 1.857585 +163.0365 1.934985 +194.0292 1.857585 +198.5018 1.625387 +209.0442 100 +209.0888 5.495356 + +# SampleName = Daphnoretin +# InChI = InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 +# InChIKey = JRHMMVBOTXEHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026724000008471194 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0510 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110110011110001010100101101111000000000000000000000000000 +163.0027 2.302468 +190.9969 3.040877 +308.0318 0.925349 +336.027 11.596461 +351.0507 100 + +# SampleName = 6a,12a-Didehydroamorphigenin +# InChI = InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 +# InChIKey = ZHDJHNSKUYZDCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02697999997280931 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.1136 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000000000001000100000110000011101001011010001000100110000001000011101001000011110011110011011110101101111000000000000000000000000000 +104.3464 2.323009 +116.5439 3.871681 +124.6985 2.544248 +141.4733 3.207965 +176.0471 2.212389 +179.5337 2.323009 +207.0468 3.982301 +211.9223 2.876106 +244.4364 2.212389 +263.0282 4.867257 +291.0191 7.411504 +294.0865 2.323009 +318.4029 3.761062 +322.0565 6.415929 +333.5337 2.433628 +335.0409 5.862832 +349.078 7.411504 +357.6326 3.539823 +359.0504 3.982301 +359.0691 2.323009 +362.0712 4.314159 +364.0704 2.876106 +374.0699 2.544248 +374.2807 5.309735 +375.0754 3.318584 +377.0632 100 +377.1172 8.40708 +377.1516 2.876106 +389.0969 2.654867 +391.0851 6.415929 +392.0845 80.973451 +392.152 4.977876 +407.1155 74.557522 + +# SampleName = Daphnoretin +# InChI = InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 +# InChIKey = JRHMMVBOTXEHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026724000008471194 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0510 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110110011110001010100101101111000000000000000000000000000 +135.009 1.087797 +163.0031 19.296798 +163.0468 0.721761 +190.9982 39.913389 +191.0398 1.464144 +191.0595 0.515544 +206.0211 5.237923 +252.0423 3.227303 +264.0466 0.546476 +279.0295 0.783626 +279.0675 0.886735 +280.0377 3.139661 +292.038 2.330257 +293.0394 0.546476 +295.0622 0.866113 +307.0205 0.556787 +308.0315 3.098417 +323.0599 1.644584 +336.0272 100 +336.1026 1.433211 +336.1912 1.159973 +336.2466 0.592875 +336.3011 0.510388 +351.0504 35.763262 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15) +# InChIKey = YBJHBAHKTGYVGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0606279999999515 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.0955 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +138.0923 1.545254 +150.0894 2.133922 +166.0642 2.649007 +227.085 100 +227.1244 5.739514 +227.1654 2.207506 +227.2219 2.060338 +245.0947 14.716703 + +# SampleName = Usnic acid +# InChI = InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3 +# InChIKey = CUCUKLJLRRAKFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02685200001906196 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0823 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000000010001000000001000000000100000010000010000001001010001000000110000000000001100010000110111011110011010100101101111000000000000000000000000000 +110.7754 1.154856 +131.6711 1.049869 +144.7703 1.102362 +153.3279 1.259843 +164.3095 1.154856 +171.045 1.417323 +199.0802 1.154856 +211.0907 1.207349 +215.0767 1.312336 +231.0641 22.204724 +235.7032 1.312336 +235.9816 1.574803 +250.2893 2.414698 +252.8423 1.52231 +255.0653 1.889764 +257.0711 1.364829 +259.0587 68.818898 +259.1042 4.986877 +259.1354 1.259843 +259.3535 1.259843 +283.0661 1.67979 +286.0429 1.469816 +299.0906 16.7979 +301.0714 5.931759 +311.8099 1.784777 +313.0344 10.761155 +315.0831 3.569554 +328.0554 100 +328.1022 4.356955 +328.1456 2.204724 +343.0823 30.603675 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3 +# InChIKey = AIONOLUJZLIMTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01416800000697549 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.0863 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +111.0037 3.832117 +145.0309 5.656934 +149.0551 4.379562 +151.04 4.014599 +153.0168 44.160584 +177.0517 47.810219 +179.036 8.211679 +303.0867 100 + +# SampleName = Formononetin +# InChI = InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 +# InChIKey = HKQYGTCOTHHOMP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0663 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +132.0217 0.553887 +195.0409 0.704093 +206.022 3.266992 +223.038 1.135937 +252.0421 15.199024 +267.066 100 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001291999979002867 +# MSLevel = MS2 +# IonizedPrecursorMass = 354.1336 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +149.0612 2.455478 +188.0701 4.398273 +189.0795 2.698327 +190.0893 0.674582 +206.0819 0.809498 +217.0627 0.539665 +247.0708 0.809498 +275.0726 1.376147 +323.0866 0.647598 +336.1251 1.052348 +354.1343 100 + +# SampleName = Amorphigenin +# InChI = InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 +# InChIKey = ZJMLELXRQUXRIU-HBGVWJBISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02295599995250086 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.1293 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000110000011101001011010001000100110000001000011101001000011110011110011011110101101111000000000000000000000000000 +121.0343 0.681044 +130.0408 0.945895 +133.0293 1.513432 +135.0094 0.744104 +145.0668 2.005297 +148.0165 1.10985 +150.0264 0.832387 +158.0395 1.614327 +159.0399 1.450372 +161.0237 28.578635 +161.0609 1.349477 +161.0828 0.617985 +162.0436 0.769328 +163.0042 0.529701 +163.0415 1.299029 +163.0778 2.951192 +171.0502 0.529701 +172.0513 1.626939 +173.0603 1.967461 +174.0656 0.529701 +175.0414 0.908059 +176.0465 13.053348 +178.0224 0.580149 +187.0425 0.517089 +187.0763 0.895447 +188.0469 2.749401 +189.0197 0.794552 +189.056 4.779922 +190.063 4.83037 +191.0721 7.226636 +199.0393 0.832387 +200.0511 2.144028 +201.0549 0.958507 +202.0276 0.65582 +202.0483 0.592761 +203.0351 1.324253 +203.0673 0.542313 +211.0429 0.668432 +215.0686 0.542313 +216.0407 2.522386 +217.0494 18.842225 +217.0927 0.996343 +218.0578 13.507378 +218.1018 0.756716 +228.0404 0.920671 +256.0687 0.857611 +267.0663 0.945895 +281.0721 0.517089 +285.0805 1.008954 +289.1056 0.554925 +296.0697 0.756716 +307.0956 1.210745 +309.0728 0.681044 +311.0594 5.48619 +317.0758 0.554925 +319.0638 2.333207 +320.1221 0.681044 +322.0481 2.572834 +323.0561 2.585446 +323.095 1.097238 +324.0583 1.942237 +325.0699 1.235969 +326.0758 3.884475 +333.0794 0.945895 +334.0808 0.567537 +335.0945 5.826712 +336.053 0.517089 +337.0712 22.865431 +337.1116 0.592761 +337.1423 1.425148 +338.403 0.605373 +339.0809 0.971119 +347.075 0.844999 +347.1164 0.580149 +348.1024 1.034178 +349.0868 0.517089 +350.1098 2.030521 +351.0871 9.963425 +351.1392 0.668432 +352.097 1.576491 +361.0722 5.498802 +361.1087 0.933283 +363.1024 1.008954 +364.0981 1.942237 +365.1035 3.758355 +365.1383 1.198133 +366.1095 4.969101 +367.1255 2.118804 +367.1459 0.769328 +367.6556 0.857611 +375.0823 0.605373 +376.0929 6.949174 +377.0975 1.021566 +379.0818 49.300038 +379.1164 1.866566 +379.1433 0.983731 +379.1795 0.65582 +379.2133 0.617985 +379.259 0.630597 +379.3396 0.529701 +379.475 0.630597 +380.1007 0.542313 +381.135 7.781561 +391.1165 6.608652 +393.0954 3.556565 +394.1059 39.651911 +394.1464 1.160298 +394.1784 1.04679 +394.2895 0.693656 +394.3873 0.630597 +409.1281 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +179.0349 1.980399 +191.0354 2.486635 +192.0405 1.470112 +205.049 0.722906 +207.0678 1.125871 +243.1012 2.211243 +275.1283 14.040985 +287.0914 4.011421 +319.1187 100 + +# SampleName = Formononetin +# InChI = InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 +# InChIKey = HKQYGTCOTHHOMP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0663 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.0248 19.727251 +104.0591 0.634846 +104.094 0.705384 +104.5412 0.564308 +116.0289 1.857512 +117.0347 1.081589 +132.0204 56.242652 +132.0428 1.293205 +132.0715 1.410769 +132.1281 0.681872 +132.1931 0.75241 +135.0078 28.027275 +135.0469 1.128615 +145.0209 0.517282 +151.0639 0.658359 +166.0367 0.58782 +167.0499 13.214202 +167.0874 0.728897 +168.0519 1.034564 +173.0192 0.58782 +179.0477 1.951564 +180.0554 4.584999 +180.0649 2.09264 +194.0446 1.222666 +195.0446 99.717846 +195.0791 4.279332 +195.092 1.387256 +195.1412 1.058077 +195.1697 1.293205 +195.2156 1.199154 +195.5705 0.728897 +195.9134 0.634846 +196.06 1.551846 +197.3577 0.846461 +208.0509 16.45897 +208.0694 2.351281 +210.0409 0.728897 +211.2934 0.58782 +223.0395 100 +223.0834 4.396896 +223.113 1.739948 +223.1491 0.775923 +223.1811 1.199154 +223.2176 0.564308 +223.2828 0.517282 +223.7367 0.58782 +223.8679 0.517282 +224.0501 9.381613 +224.0968 0.893487 +225.5641 0.728897 +246.4378 0.564308 +250.0279 1.105102 +251.0342 56.05455 +251.0737 1.575359 +251.1009 1.293205 +251.1767 0.634846 +251.3217 0.658359 +251.4557 0.658359 +251.5265 0.540795 +251.5717 0.540795 +252.0428 13.896073 +252.0862 0.893487 + +# SampleName = Sissotrine +# InChI = InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 +# InChIKey = LFEUICHQZGNOHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02090399999588044 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1140 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +211.0422 1.697793 +229.2439 1.697793 +239.0341 6.196944 +240.04 4.923599 +267.0358 9.083192 +267.0753 1.952462 +268.0369 100 +268.0652 5.263158 +268.0845 4.923599 +282.067 2.546689 +283.0614 39.728353 +283.1076 2.546689 +308.8855 1.952462 + +# SampleName = Kynurenic acid +# InChI = InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) +# InChIKey = HCZHHEIFKROPDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030916000042680025 +# MSLevel = MS2 +# IonizedPrecursorMass = 190.0499 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000001000000000000000000001100000000000000000010111010001000000000000000111001100010001110100011110101110101111011111000000000000000000000000000 +100.0155 1.753425 +101.0371 6.246575 +116.0493 100 +116.0806 2.958904 +116.1012 1.863014 +116.1489 1.424658 +121.0493 1.589041 +126.0275 1.643836 +144.0427 18.027397 +144.0718 1.260274 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15) +# InChIKey = YBJHBAHKTGYVGT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0606279999999515 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.0955 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +100.022 4.732824 +100.0761 3.969466 +123.0173 13.740458 +123.0307 7.328244 +130.0655 3.206107 +143.0236 3.664122 +147.0265 3.969466 +165.1 3.664122 +166.0714 10.381679 +167.0469 3.969466 +167.06 3.816794 +185.0689 3.206107 +199.091 11.450382 +209.0769 7.328244 +227.0844 100 +227.1158 4.122137 + +# SampleName = 7,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H +# InChIKey = DYARIVMCYYQNNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +105.0312 8.013356 +109.0303 11.185309 +119.0541 13.021703 +121.0359 7.846411 +127.0503 14.357262 +128.0647 9.348915 +131.0828 3.505843 +137.0212 70.617696 +141.072 4.173623 +145.0261 100 +152.0577 10.851419 +153.2197 6.510851 +164.0589 14.023372 +165.0616 3.839733 +165.0753 9.51586 +181.064 17.69616 +193.445 3.505843 +226.066 11.018364 +227.0701 6.010017 +255.0611 23.873122 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001291999979002867 +# MSLevel = MS2 +# IonizedPrecursorMass = 354.1336 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +107.0476 0.756144 +119.0437 0.882168 +119.05 2.457467 +135.0376 0.94518 +135.0429 2.205419 +149.0597 20.762445 +149.0899 0.724638 +159.066 1.134216 +165.0539 11.342155 +175.0379 1.858853 +176.0722 1.669817 +177.0772 2.047889 +178.0779 1.008192 +178.0904 2.457467 +188.0706 31.884058 +188.1091 1.008192 +188.1365 0.693132 +189.0784 35.31821 +189.1206 1.10271 +190.0814 2.362949 +192.1014 1.354757 +195.08 1.165721 +204.0635 0.976686 +206.0798 11.499685 +206.1165 1.134216 +207.0746 2.362949 +219.0858 0.63012 +223.077 0.693132 +225.1001 0.850662 +235.0762 1.071204 +237.0531 0.693132 +247.0753 4.284814 +253.0744 1.039698 +265.0845 3.591682 +267.0661 2.110901 +275.0711 7.498425 +275.0905 0.693132 +278.1181 1.228733 +292.0712 0.63012 +293.0826 2.394455 +295.0983 2.016383 +305.084 2.614997 +306.1181 1.512287 +321.1085 0.724638 +323.0888 3.402647 +324.1195 0.756144 +334.1136 1.10271 +336.0729 0.661626 +336.1212 6.836799 +354.1344 100 + +# SampleName = Formononetin +# InChI = InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 +# InChIKey = HKQYGTCOTHHOMP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9921 47.722772 +105.0039 4.356436 +105.0087 4.356436 +180.0554 4.950495 +186.9953 8.712871 +269.081 100 + +# SampleName = 6a,12a-Didehydroamorphigenin +# InChI = InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 +# InChIKey = ZHDJHNSKUYZDCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021020000019689178 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.1282 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000000000001000100000110000011101001011010001000100110000001000011101001000011110011110011011110101101111000000000000000000000000000 +302.0665 17.032967 +319.0856 18.681319 +323.087 10.989011 +331.0942 17.582418 +332.098 18.131868 +334.0923 24.725275 +345.0798 18.681319 +346.0794 29.67033 +349.105 68.681319 +363.0901 27.472527 +363.1197 21.428571 +377.104 86.263736 +378.1052 100 +379.0752 16.483516 +394.1145 18.131868 +408.1213 17.582418 + +# SampleName = Pimaric acid +# InChI = InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22) +# InChIKey = MHVJRKBZMUDEEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004199999978027336 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.2173 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000001100000001010001001000100110100001001011000000000101000101011000110101100111000000000000000000000000000 +131.1251 0.578512 +163.5488 0.702479 +217.0022 0.785124 +219.0068 1.466942 +252.4828 0.578512 +276.2772 0.516529 +301.0003 1.797521 +301.217 100 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06203999998888321 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0404 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0187 0.974901 +108.0193 0.497822 +131.0536 0.611906 +135.0077 1.20307 +137.0243 1.047501 +142.0284 0.622278 +147.0111 1.057872 +151.0054 2.385397 +159.0388 0.757104 +163.0044 0.497822 +167.0552 1.026758 +167.8625 0.715619 +169.0666 1.151213 +172.6648 1.068243 +173.019 1.835719 +185.0623 1.555694 +187.043 1.680149 +188.1568 0.757104 +197.0607 0.715619 +213.0527 0.995644 +214.0256 0.72599 +215.0297 1.265298 +229.054 1.949803 +239.0414 0.663763 +240.034 0.96453 +255.0367 0.933416 +267.9402 0.580792 +268.046 0.539307 +284.9227 0.850446 +284.9954 1.037129 +285.04 100 + +# SampleName = Amorphigenin +# InChI = InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 +# InChIKey = ZJMLELXRQUXRIU-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07095599994499935 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1439 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000110000011101001011010001000100110000001000011101001000011110011110011011110101101111000000000000000000000000000 +124.0546 20.689655 +135.0422 28.017241 +151.0825 9.482759 +152.042 14.655172 +159.0288 8.62069 +159.0746 18.103448 +161.0567 11.206897 +167.0683 32.758621 +179.0696 82.758621 +187.0717 75 +187.0941 21.982759 +191.0701 28.87931 +192.0768 100 +193.0822 31.034483 +201.054 59.482759 +201.0838 37.068966 +205.083 23.706897 +211.0797 19.827586 +213.0814 10.344828 +215.0692 12.5 +219.065 54.310345 +219.0884 8.62069 +229.0901 56.896552 +257.0684 16.37931 +257.0891 9.482759 +313.087 9.913793 +365.1187 8.62069 +375.1539 10.344828 +411.1366 67.241379 + +# SampleName = Capensine +# InChI = InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 +# InChIKey = QJZRVRVZRIXGMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0023879999844211852 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.0925 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001010100000000000010101000011010001000100110010000001001100000000011111011110011011110101101111000000000000000000000000000 +107.0208 1.216402 +135.0048 1.196782 +163.0008 2.197371 +190.9982 19.952913 +191.0307 1.432215 +191.7464 0.510104 +205.9757 0.529723 +206.0214 100 +206.0613 2.903669 +206.0824 1.942319 +206.0974 0.882872 +206.1298 0.62782 +206.1541 1.255641 +206.1864 0.686678 +206.3936 0.667059 +206.465 0.588582 +206.5831 0.588582 +207.0216 0.863253 +215.4429 1.059447 + +# SampleName = Sissotrine +# InChI = InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 +# InChIKey = LFEUICHQZGNOHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027096000053461466 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.1286 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +270.053 1.654032 +285.0757 100 +285.1277 5.651275 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 +# InChIKey = QEVHRUUCFGRFIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04314000000249507 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 156 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +101.0572 0.86252 +102.0567 1.228437 +104.9897 0.731835 +105.0307 0.653424 +106.0631 0.993204 +108.0561 0.784109 +109.0688 0.94093 +111.0425 4.260324 +111.0808 1.2023 +112.0821 1.46367 +115.0519 0.784109 +117.0662 1.071615 +118.0676 1.80345 +120.0747 1.228437 +121.0522 0.653424 +121.0668 0.522739 +122.0341 1.437533 +122.0678 0.86252 +122.08 0.627287 +124.0498 0.94093 +129.0565 0.548876 +130.0637 1.986409 +131.0718 1.542081 +132.082 1.228437 +135.0427 0.731835 +137.0594 0.914794 +137.0901 0.679561 +139.0736 3.894407 +142.0595 0.86252 +143.0455 1.228437 +143.072 2.430737 +144.0766 0.731835 +146.1011 0.575013 +147.0859 0.653424 +148.0676 1.80345 +148.0795 2.796654 +152.0436 1.881861 +158.0605 0.548876 +159.0666 5.07057 +160.0787 2.221641 +161.0752 0.60115 +161.089 0.94093 +167.0697 2.430737 +169.0864 0.60115 +172.0711 1.829587 +173.0776 0.653424 +174.089 85.833769 +174.1262 3.240983 +174.1533 1.437533 +174.2097 0.993204 +174.3616 0.548876 +174.4137 0.731835 +174.5418 0.679561 +174.6068 0.575013 +174.7998 0.575013 +175.0767 0.967067 +176.111 1.176163 +178.0842 3.633037 +179.0636 0.967067 +185.0793 0.731835 +186.0858 1.2023 +188.1051 4.887611 +189.0788 1.019341 +189.0968 0.522739 +190.0882 0.967067 +192.1024 11.604809 +192.1479 0.575013 +195.0639 100 +195.1101 1.777313 +195.1604 0.548876 +195.1945 1.150026 +195.236 0.810246 +195.3141 0.810246 +195.3684 1.2023 +195.4552 0.60115 +195.4748 0.548876 +195.5112 0.60115 +195.5426 0.94093 +195.5929 0.784109 +195.6166 0.522739 +196.0733 1.254574 +198.0829 1.019341 +199.0987 1.150026 +200.1039 4.495557 +200.118 0.60115 +204.0827 0.522739 +204.1042 2.430737 +210.0874 1.515944 +212.1121 1.881861 +214.1055 0.705698 +214.1201 0.967067 +215.1166 2.326189 +216.118 0.967067 +216.9319 0.575013 +222.1159 0.86252 +223.0967 0.575013 +224.118 1.646628 +224.127 4.600105 +226.1271 1.228437 +227.114 1.045478 +229.1368 1.411396 +235.0949 0.522739 +236.1286 8.154731 +236.1734 0.731835 +237.1146 1.620491 +238.1177 0.653424 +247.0989 1.097752 +250.1266 0.548876 +251.1251 2.06482 +255.1176 0.757972 +263.1031 0.548876 +264.1202 1.725039 +274.1272 1.306848 +276.1419 1.568217 +276.4838 0.60115 +278.1168 0.575013 +281.1512 0.705698 +288.143 2.378463 +289.1386 0.86252 +290.1105 1.359122 +291.1517 0.627287 +293.1548 0.810246 +302.1061 0.731835 +304.1421 0.757972 +305.1672 1.960272 +309.1298 0.810246 +322.1421 1.254574 +333.1608 1.228437 +336.1576 4.077365 +337.1888 0.810246 +347.1739 0.784109 +348.1596 1.176163 +351.1634 0.575013 +352.1809 0.653424 +365.1813 9.749085 +366.1272 0.967067 +366.161 0.967067 +366.208 0.627287 +368.1533 1.80345 +368.1903 1.960272 +369.1793 1.254574 +381.1828 1.071615 +382.1796 1.176163 +382.2013 0.993204 +395.176 0.888657 +397.2123 14.610559 +402.1502 0.653424 +403.6421 0.60115 +413.2145 0.86252 +434.176 1.829587 +436.1889 0.679561 +436.2115 0.86252 +448.2017 9.566127 +516.1788 0.575013 +577.2514 2.352326 +609.2797 3.084161 + +# SampleName = Capensine +# InChI = InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 +# InChIKey = QJZRVRVZRIXGMR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.1071 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001010100000000000010101000011010001000100110010000001001100000000011111011110011011110101101111000000000000000000000000000 +107.0487 7.915058 +110.0296 4.826255 +133.0288 7.722008 +135.044 19.111969 +138.0322 4.054054 +149.0194 35.328185 +149.0309 3.861004 +163.0362 25.289575 +177.0177 5.598456 +181.0458 4.247104 +181.0569 4.826255 +194.02 22.586873 +209.0442 100 + +# SampleName = Fraxetin +# InChI = InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 +# InChIKey = HAVWRBANWNTOJX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00264400000560272 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0299 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010001000011010001000000110000000001001100010000010110011110001010100101101111000000000000000000000000000 +108.0212 4.582781 +127.2727 0.609272 +184.5088 0.529801 +191.006 1.642384 +192.0054 100 +192.0397 3.86755 +192.0569 0.609272 +192.0672 1.933775 +192.1002 1.006623 +192.1344 1.377483 +192.369 0.635762 +192.3926 0.556291 +207.0292 77.509934 + +# SampleName = Amorphigenin +# InChI = InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 +# InChIKey = ZJMLELXRQUXRIU-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07095599994499935 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1439 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000110000011101001011010001000100110000001000011101001000011110011110011011110101101111000000000000000000000000000 +165.0957 2.007648 +179.0731 8.986616 +187.0682 3.632887 +187.0802 2.676864 +191.0665 2.390057 +192.0784 11.854685 +201.0826 2.198853 +205.0823 3.919694 +219.065 2.963671 +229.0828 9.17782 +257.08 6.692161 +313.1112 3.059273 +383.1345 2.581262 +411.1428 100 + +# SampleName = Bucharaine +# InChI = InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ +# InChIKey = PBWIOAMUZKICDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06572000000915068 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1857 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001000000000011000001010100000000000011110000111010011001110110111100100011111011000011111011111011011011101111111000000000000000000000000000 +116.0477 10.268949 +120.0479 7.823961 +144.0442 61.858191 +162.0554 100 +213.315 7.090465 + +# SampleName = Bucharaine +# InChI = InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ +# InChIKey = PBWIOAMUZKICDN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017720000016652193 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1711 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001000000000011000001010100000000000011110000111010011001110110111100100011111011000011111011111011011011101111111000000000000000000000000000 +101.955 1.326211 +151.9383 1.178854 +160.0392 100 +160.0806 3.610241 +160.1567 1.731442 +213.0806 1.620925 +226.3709 1.142015 +330.1698 49.401363 + +# SampleName = Aspidocarpine +# InChI = InChI=1S/C22H30N2O3/c1-4-21-9-5-12-23-13-11-22(20(21)23)15-6-7-16(27-3)19(26)18(15)24(14(2)25)17(22)8-10-21/h6-7,17,20,26H,4-5,8-13H2,1-3H3 +# InChIKey = CITPXCNSMZMNIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01881999997976891 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.2329 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001000010010110000011011110110001001011111011101110001111000001011101111111111011111111111111000000000000000000000000000 +124.1104 1.585014 +164.1401 0.792507 +176.071 0.792507 +190.0896 1.260807 +190.156 1.008646 +329.2206 1.152738 +371.2337 100 + +# SampleName = {3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate +# InChI = InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 +# InChIKey = RFTHIXXAUSTEOS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 715.1874 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010001000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +114.8641 1.893708 +141.0163 100 +141.0485 2.321319 +141.0563 1.221747 +141.073 2.138057 +173.0148 3.543067 +217.0114 1.710446 +223.021 9.896151 +239.4477 1.649359 +256.4339 1.282834 +283.057 6.23091 +305.0124 3.359805 +339.0671 1.405009 +488.3651 1.221747 + +# SampleName = 5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate +# InChI = InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 +# InChIKey = FWZKNPRCZCUJMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027095999996618048 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1286 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +342.0843 1.170628 +375.1068 7.591344 +417.1161 100 +417.1898 0.957786 +417.2227 1.844626 +417.2665 1.525364 +417.3054 1.277049 +417.3731 0.744945 +418.1082 1.880099 +459.125 3.724725 + +# SampleName = {3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate +# InChI = InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 +# InChIKey = RFTHIXXAUSTEOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0036760000057256548 +# MSLevel = MS2 +# IonizedPrecursorMass = 657.1814 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010001000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +109.0274 33.135215 +127.0348 3.640416 +139.0354 1.783061 +169.0499 21.396731 +169.0876 1.485884 +285.076 100 +285.1141 2.228826 +285.1314 3.194651 +327.0822 3.268945 +331.0885 1.634473 +331.1118 1.634473 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 +# InChIKey = QEVHRUUCFGRFIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04314000000249507 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.2807 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.0898 9.073791 +188.1035 0.788514 +192.0982 1.070966 +195.0654 20.360127 +195.1022 0.576674 +215.1082 0.588443 +224.1244 0.812051 +236.1248 1.85948 +322.1478 0.506061 +336.1547 1.106273 +348.1591 0.812051 +354.1669 0.506061 +365.1883 1.75356 +366.1751 0.506061 +368.1766 0.635518 +397.2122 18.841944 +397.2718 1.294575 +398.2098 0.800282 +413.2029 0.635518 +436.2064 1.34165 +448.1936 5.166529 +577.252 2.518536 +591.2754 0.729669 +609.2787 100 + +# SampleName = Bucharaine +# InChI = InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ +# InChIKey = PBWIOAMUZKICDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06572000000915068 +# MSLevel = MS2 +# IonizedPrecursorMass = 332.1857 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001000000000011000001010100000000000011110000111010011001110110111100100011111011000011111011111011011011101111111000000000000000000000000000 +109.0996 4.149378 +135.1145 5.60166 +153.1236 4.356846 +162.0555 100 +162.0913 4.771784 + +# SampleName = Fraxetin +# InChI = InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 +# InChIKey = HAVWRBANWNTOJX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00264400000560272 +# MSLevel = MS2 +# IonizedPrecursorMass = 207.0299 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010001000011010001000000110000000001001100010000010110011110001010100101101111000000000000000000000000000 +108.022 26.015989 +120.022 5.762825 +126.3215 0.799467 +136.016 2.564957 +147.0077 1.065956 +162.9969 1.532312 +163.0049 0.832778 +164.0137 6.195869 +175.0091 1.732179 +190.9935 2.531646 +192.0055 100 +192.0401 1.432378 +192.0496 3.730846 +192.135 1.032645 +192.2874 0.732845 +192.5233 0.766156 +207.0275 3.164557 + +# SampleName = 5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate +# InChI = InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 +# InChIKey = FWZKNPRCZCUJMQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027095999996618048 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.1286 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +284.5025 1.887942 +299.0582 1.461632 +342.0747 3.349574 +345.0583 2.801462 +359.0679 2.192448 +359.0844 1.82704 +360.0877 2.862363 +375.0369 1.766139 +375.1085 96.711328 +375.1638 4.202192 +375.2 2.496955 +417.1173 100 +417.1732 3.105968 +417.2132 1.705238 + +# SampleName = Amorphigenin +# InChI = InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 +# InChIKey = ZJMLELXRQUXRIU-HBGVWJBISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02295599995250086 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.1293 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000110000011101001011010001000100110000001000011101001000011110011110011011110101101111000000000000000000000000000 +161.0236 1.474563 +173.0594 0.636354 +176.0483 0.694516 +191.0714 0.567929 +217.0505 1.111909 +218.0573 1.214547 +337.0677 0.879264 +379.0812 1.751685 +381.1365 0.889528 +391.1182 0.650039 +394.1041 4.355264 +409.1287 100 + +# SampleName = Bucharaine +# InChI = InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ +# InChIKey = PBWIOAMUZKICDN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017720000016652193 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1711 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001000000000011000001010100000000000011110000111010011001110110111100100011111011000011111011111011011011101111111000000000000000000000000000 +111.0406 1.147891 +131.0448 1.201281 +159.03 6.139883 +160.0402 100 +160.0815 3.817405 +160.0999 2.108916 +160.1589 1.548318 +160.2342 1.201281 +198.0532 3.950881 +213.0734 1.147891 +214.0914 1.147891 +242.1148 1.041111 +294.1045 1.601708 +296.9852 1.121196 +330.1694 21.970101 + +# SampleName = {3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate +# InChI = InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 +# InChIKey = RFTHIXXAUSTEOS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 715.1874 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010001000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +141.018 12.96875 +154.8158 5.46875 +169.654 5.3125 +170.1668 7.5 +173.7076 6.40625 +176.693 7.96875 +217.7358 9.0625 +232.9401 4.0625 +283.0539 6.5625 +305.0265 27.03125 +321.4992 5.3125 +339.4421 3.28125 +387.0196 68.4375 +387.0707 8.28125 +469.0261 50.3125 +477.6841 5.3125 +498.3099 4.375 +547.897 4.0625 +551.0288 100 +551.1308 3.59375 +554.8722 4.0625 +603.1587 3.4375 +613.1544 39.53125 +613.2481 7.34375 +626.7968 6.5625 +633.0304 27.34375 +633.0924 7.65625 +715.0304 33.28125 + +# SampleName = Sissotrine +# InChI = InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 +# InChIKey = LFEUICHQZGNOHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02090399999588044 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1140 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +104.7051 0.942685 +114.2503 0.942685 +163.2481 0.829563 +268.0357 1.73454 +283.06 100 +283.1127 2.639517 +283.1374 1.58371 +283.1688 0.942685 +283.2181 1.432881 +283.4751 1.0181 +283.5203 0.791855 +283.7481 1.0181 +325.0724 2.865762 +355.6011 0.754148 + +# SampleName = Capensine +# InChI = InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 +# InChIKey = QJZRVRVZRIXGMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0023879999844211852 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.0925 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001010100000000000010101000011010001000100110010000001001100000000011111011110011011110101101111000000000000000000000000000 +105.0304 6.39494 +107.0143 84.609979 +107.0441 4.14617 +107.0621 3.302881 +107.097 2.037948 +107.326 1.405481 +107.7293 2.178496 +110.9402 5.130007 +112.4442 4.567814 +113.8482 1.405481 +117.1293 15.460295 +119.0122 15.249473 +119.0475 1.616304 +135.0084 75.333802 +135.0328 3.302881 +135.0456 3.443429 +135.1034 1.475755 +135.7393 1.8974 +135.9764 2.24877 +137.4605 7.800422 +144.4919 1.616304 +147.0123 3.724526 +148.9168 2.600141 +154.0014 1.405481 +158.8725 2.108222 +159.0028 3.232607 +163.0017 100 +163.0448 3.935348 +163.0889 1.686578 +163.1226 2.037948 +163.6274 1.405481 +164.3103 1.756852 +177.0147 3.373155 +187.856 1.8974 +188.7099 3.513703 +190.9969 27.055517 +191.0313 1.54603 +194.1799 1.475755 +210.1081 2.037948 +210.6162 1.475755 +214.5101 2.670415 +230.0365 1.827126 +252.8719 1.616304 + +# SampleName = Sissotrine +# InChI = InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 +# InChIKey = LFEUICHQZGNOHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02090399999588044 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1140 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +268.0391 8.862629 +283.0596 100 +283.0986 1.132447 +283.1176 2.95421 +297.078 1.230921 +325.0732 1.427868 +429.4834 1.181684 + +# SampleName = {3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate +# InChI = InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 +# InChIKey = RFTHIXXAUSTEOS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 715.1874 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010001000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +121.3184 6.005587 +140.5361 3.212291 +141.0172 60.893855 +141.08 2.793296 +141.991 3.49162 +188.2494 3.49162 +195.6842 3.212291 +202.9388 3.072626 +212.9474 2.793296 +223.0214 48.324022 +226.4289 2.793296 +283.0611 8.519553 +305.0204 81.98324 +305.0798 3.49162 +387.0246 100 +387.0666 7.122905 +387.7759 2.932961 +387.9197 3.49162 +395.8449 3.072626 +395.8957 2.932961 +406.0023 5.446927 +469.0121 16.620112 +469.0403 18.854749 +477.765 3.49162 +537.2166 5.726257 +551.0339 4.469274 +561.3986 3.072626 +571.1322 4.050279 +589.1736 4.329609 +590.6517 3.631285 +613.1564 7.26257 +641.2616 3.910615 +657.7649 3.49162 + +# SampleName = (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate +# InChI = InChI=1S/C27H40O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-22,31H,5-15H2,1-4H3 +# InChIKey = DMAXEADUOQCSHM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 467.2768 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001000000000000000011100001000010011001000100110100001001111001000100111010111011010110101100111000000000000000000000000000 +407.2416 19.512195 +467.2741 100 + +# SampleName = 6a,12a-Didehydroamorphigenin +# InChI = InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 +# InChIKey = ZHDJHNSKUYZDCF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02697999997280931 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.1136 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000000000001000100000110000011101001011010001000100110000001000011101001000011110011110011011110101101111000000000000000000000000000 +116.4749 1.283619 +195.1063 1.650367 +216.0433 1.95599 +219.8921 1.95599 +250.0119 1.528117 +283.2665 1.772616 +290.4302 2.200489 +337.3439 3.361858 +377.0707 10.207824 +377.1184 2.567237 +389.1111 1.344743 +392.0852 14.792176 +392.1097 5.134474 +407.1132 100 + +# SampleName = Kynurenic acid +# InChI = InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) +# InChIKey = HCZHHEIFKROPDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030916000042680025 +# MSLevel = MS2 +# IonizedPrecursorMass = 190.0499 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000001000000000000000000001100000000000000000010111010001000000000000000111001100010001110100011110101110101111011111000000000000000000000000000 +116.0492 2.680412 +144.0438 100 +144.0828 2.309278 +144.1063 1.319588 +144.1277 1.113402 +144.1544 2.556701 +162.0534 0.618557 +172.0398 20.515464 +172.0771 0.680412 +190.0484 22.762887 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06203999998888321 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0404 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +100.4873 4.301075 +103.0552 6.09319 +105.0354 12.365591 +107.0173 17.383513 +108.0217 66.666667 +108.0467 4.659498 +109.0292 24.910394 +115.0566 13.44086 +117.0341 63.799283 +117.0632 7.168459 +119.0137 10.394265 +119.0501 7.526882 +120.0228 22.939068 +121.0272 32.258065 +123.0108 10.394265 +123.7443 5.017921 +127.0496 11.827957 +129.0327 18.27957 +129.0642 8.422939 +131.0463 41.577061 +132.0237 12.903226 +132.0352 5.376344 +133.0315 11.469534 +135.0083 27.419355 +135.0417 12.903226 +136.0141 7.34767 +137.0248 22.759857 +141.0345 6.451613 +143.0492 39.247312 +145.0262 43.90681 +147.0394 4.301075 +147.7113 4.121864 +148.9871 3.942652 +149.0254 3.942652 +151.002 18.996416 +151.0428 8.422939 +154.0409 12.18638 +155.047 20.250896 +155.061 5.555556 +156.0573 25.268817 +157.0273 21.505376 +157.0623 37.455197 +158.0379 43.010753 +159.0448 100 +159.5159 3.763441 +161.0257 41.039427 +161.0529 8.243728 +163.0043 5.734767 +164.0064 9.498208 +167.0502 32.97491 +168.0525 15.770609 +170.0357 13.261649 +171.0446 24.014337 +173.0247 13.978495 +175.041 3.763441 +182.0342 20.609319 +183.0454 28.136201 +183.0654 4.121864 +184.0523 10.215054 +185.0313 12.007168 +185.0621 23.835125 +187.0384 47.670251 +189.051 12.903226 +190.9959 8.602151 +195.0394 16.845878 +196.05 7.885305 +197.0204 8.602151 +197.0601 4.83871 +198.0311 16.666667 +199.0374 8.064516 +201.0517 7.706093 +201.0669 12.365591 +210.0323 13.799283 +211.0398 32.078853 +211.0709 4.659498 +213.0524 18.817204 +214.0281 10.394265 +226.0378 4.480287 +227.0267 23.655914 +227.0498 5.555556 +227.1762 3.942652 +229.0498 27.598566 +230.0176 4.301075 +238.0136 5.913978 +239.0238 6.630824 +239.0408 15.232975 +240.0419 23.11828 +243.0174 4.659498 +255.0292 31.899642 +267.0224 10.215054 +284.0261 6.989247 +285.0413 29.928315 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07192400005351374 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.1548 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +179.0694 6.6875 +206.0793 2.0625 +219.0879 2.3125 +220.0965 100 +220.1377 7 +220.1645 2 +220.2361 1.3125 +248.0834 1.5625 +295.091 1.375 +307.0926 1.375 +308.0981 1.5 +320.0698 1.6875 +322.0846 1.4375 +323.0901 6.3125 +334.0741 1.5625 +335.0854 1.5625 +350.0801 6.25 +352.0908 1.5 +353.1013 24.9375 +353.1555 1.375 +365.1007 8.5 +378.122 2.6875 +381.114 4.6875 +383.1075 1.4375 +396.1441 3.375 +414.1529 12.4375 + +# SampleName = Daphnoretin +# InChI = InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 +# InChIKey = JRHMMVBOTXEHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026724000008471194 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.0510 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110110011110001010100101101111000000000000000000000000000 +107.0138 0.575123 +119.0129 2.246044 +135.008 11.356134 +147.0069 0.619364 +161.0239 2.511485 +163.0031 100 +163.0391 3.222733 +163.1218 1.568828 +190.9973 12.51659 +207.0441 0.993704 +235.0405 0.595542 +252.0414 1.38506 +263.0405 0.71465 +279.0276 0.52748 + +# SampleName = ALPHA-NAPHTHOFLAVONE +# InChI = InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H +# InChIKey = VFMMPHCGEFXGIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0910 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000010100000000010000011100001010100101001111000000000000000000000000000 +164.9459 9.265176 +273.0881 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +207.0641 100 +275.1283 19.746835 +285.1121 6.329114 +303.1214 59.493671 + +# SampleName = 1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(2-piperidylethyl)oxycarbonyl]pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate +# InChI = InChI=1S/C39H61NO5/c1-26(41)45-31-13-14-37(6)30(34(31,2)3)12-15-39(8)32(37)29(42)24-27-28-25-36(5,17-16-35(28,4)18-19-38(27,39)7)33(43)44-23-22-40-20-10-9-11-21-40/h24,28,30-32H,9-23,25H2,1-8H3 +# InChIKey = VDHYPSXGMGKEHS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04994799996893562 +# MSLevel = MS2 +# IonizedPrecursorMass = 624.4623 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000011100000000110000000010011110001001101100110100111001111001000111011010111111011111111110111000000000000000000000000000 +624.4577 100 + +# SampleName = Capensine +# InChI = InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 +# InChIKey = QJZRVRVZRIXGMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0023879999844211852 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.0925 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001010100000000000010101000011010001000100110010000001001100000000011111011110011011110101101111000000000000000000000000000 +104.881 0.684492 +107.0169 1.903743 +111.2972 0.59893 +119.0143 0.898396 +130.9228 0.834225 +135.0085 5.68984 +147.0135 1.390374 +150.0319 1.240642 +163.0013 12.491979 +175.0045 0.705882 +178.0295 1.005348 +190.9978 100 +191.0361 3.294118 +191.0597 1.775401 +191.0728 0.641711 +191.1273 1.454545 +191.1862 0.620321 +191.2895 0.727273 +191.3235 0.57754 +191.4423 0.620321 +191.4904 0.812834 +191.7597 0.55615 +192.0106 0.983957 +192.0965 0.748663 +193.0959 0.55615 +200.4782 1.026738 +205.0121 0.791444 +206.0219 42.010695 +206.0663 1.497326 +206.0862 1.347594 +206.7088 0.641711 +232.3171 0.748663 +233.9216 0.534759 + +# SampleName = Kynurenic acid +# InChI = InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) +# InChIKey = HCZHHEIFKROPDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030916000042680025 +# MSLevel = MS2 +# IonizedPrecursorMass = 190.0499 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000001000000000000000000001100000000000000000010111010001000000000000000111001100010001110100011110101110101111011111000000000000000000000000000 +116.0486 10.661726 +144.0441 100 +144.0797 2.763367 +144.0967 1.058761 +144.1118 0.529381 +144.1274 0.857597 +144.1553 2.57279 +172.0349 0.984648 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000007827417 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.1333 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +103.0493 12.5 +103.0544 33.163265 +121.0621 5.102041 +131.0494 5.357143 +159.0432 100 +207.0619 10.459184 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014039999939541303 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0550 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +176.9834 9.90991 +287.0538 100 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3 +# InChIKey = AIONOLUJZLIMTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01416800000697549 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.0863 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +145.0248 28.196721 +149.0597 8.52459 +151.0748 7.213115 +153.0171 100 +153.0499 10.491803 +177.053 86.229508 +177.068 8.196721 +179.0363 18.688525 +303.0801 11.147541 + +# SampleName = 7,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H +# InChIKey = DYARIVMCYYQNNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +119.0492 1.519757 +121.0266 0.911854 +137.0208 10.030395 +141.0709 0.675447 +145.025 5.639986 +159.0363 0.776765 +159.0837 1.046944 +176.9896 3.005741 +181.0641 2.195204 +187.085 0.742992 +199.0759 0.844309 +227.0696 2.12766 +255.0645 100 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06203999998888321 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0404 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +151.0034 0.856531 +159.0378 0.535332 +284.2637 0.785153 +285.0399 100 + +# SampleName = Amorphigenin +# InChI = InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 +# InChIKey = ZJMLELXRQUXRIU-HBGVWJBISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02295599995250086 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.1293 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000110000011101001011010001000100110000001000011101001000011110011110011011110101101111000000000000000000000000000 +105.035 1.005999 +108.0216 1.365944 +117.0323 1.098293 +119.0479 0.636825 +121.0298 0.959852 +122.0366 0.867559 +123.0077 1.015228 +129.0698 1.162898 +130.0433 2.27042 +132.0221 1.042916 +133.0284 8.638671 +133.0629 0.719889 +135.0093 0.516844 +143.0472 1.292109 +145.0318 0.729119 +145.0658 2.898016 +147.0452 1.541301 +148.0165 0.646054 +149.0233 1.42132 +150.029 0.886018 +155.0525 0.766036 +157.063 0.599908 +158.0348 3.221043 +159.0454 4.522381 +160.0163 0.701431 +161.0233 100 +161.055 4.374712 +161.0846 1.541301 +161.1407 1.089063 +161.278 0.507614 +162.0324 3.101061 +163.0046 2.215044 +163.0396 2.574988 +163.0743 2.095062 +171.0459 1.116751 +172.0528 1.688971 +173.025 0.553761 +173.0603 6.534379 +173.0857 0.507614 +174.0321 1.485925 +175.0381 3.341024 +176.0115 0.858329 +176.0465 4.4024 +177.0195 3.128749 +185.0264 0.516844 +187.0018 2.436548 +187.0379 2.011998 +188.0139 0.57222 +188.0484 0.729119 +189.0196 1.855099 +189.0549 3.101061 +190.0636 1.245962 +191.069 1.365944 +199.0462 0.590678 +201.0517 2.196585 +201.0632 0.57222 +213.0207 1.098293 +215.0345 0.636825 +217.0507 6.580526 +217.0991 0.535302 +219.0872 0.544532 +235.0788 0.526073 +236.0437 0.655284 +238.0639 0.507614 +251.0432 0.581449 +255.0283 0.747577 +261.0935 0.793724 +265.0493 0.581449 +266.0581 0.544532 +271.0558 0.516844 +275.0771 0.599908 +279.1004 0.535302 +281.0892 0.950623 +289.0825 0.526073 +292.039 0.747577 +293.0391 0.812183 +293.0744 0.516844 +295.0842 0.867559 +296.0434 0.599908 +303.0502 0.802953 +305.0809 0.719889 +307.0569 0.978311 +307.0929 1.347485 +309.0336 0.673743 +309.0814 1.144439 +310.047 0.729119 +315.0601 0.56299 +317.08 1.365944 +321.0361 1.587448 +321.0723 0.812183 +322.0472 2.436548 +323.0901 2.058145 +333.0812 0.738348 +337.0759 1.753576 +351.0884 2.168897 +352.0951 0.599908 +361.0758 2.584218 +364.051 0.56299 +377.1025 0.516844 +379.0844 2.362713 +393.0965 0.535302 + +# SampleName = Usnic acid +# InChI = InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3 +# InChIKey = CUCUKLJLRRAKFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02685200001906196 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0823 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000000010001000000001000000000100000010000010000001001010001000000110000000000001100010000110111011110011010100101101111000000000000000000000000000 +144.9712 0.530053 +231.0684 1.120112 +259.0604 5.790579 +299.0909 3.650365 +301.0717 1.930193 +313.0308 0.730073 +327.181 0.560056 +328.0582 14.371437 +328.1209 0.720072 +343.0811 100 + +# SampleName = CURCUMIN +# InChI = InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ +# InChIKey = VFLDPWHFBUODDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.1187 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100011000100110011110011010110101101111000000000000000000000000000 +100.2134 1.754386 +120.1499 7.45614 +130.0494 2.48538 +133.2864 5.336257 +134.0394 12.207602 +139.0568 1.827485 +141.0315 2.339181 +144.9917 1.608187 +149.0601 52.119883 +149.094 2.631579 +149.125 1.754386 +158.0417 5.847953 +173.0604 37.426901 +173.0969 1.608187 +175.0392 1.900585 +202.0222 2.704678 +214.1926 1.608187 +217.0493 100 +217.0877 6.944444 +217.1248 2.266082 +217.1869 2.266082 +220.4555 1.681287 +284.0368 1.973684 +284.2781 1.535088 +288.2677 1.900585 +297.4367 2.266082 +328.7121 3.216374 +343.8498 1.608187 +357.1946 3.581871 +367.1175 37.646199 + +# SampleName = Protopine +# InChI = InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +# InChIKey = GPTFURBXHJWNHR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001291999979002867 +# MSLevel = MS2 +# IonizedPrecursorMass = 354.1336 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111010111001000011010011111101011111111111111000000000000000000000000000 +103.0501 5.263158 +107.0474 12.368421 +119.0476 14.078947 +130.0632 4.078947 +131.0425 8.947368 +131.0697 10.657895 +135.0429 14.868421 +146.0562 2.631579 +147.0451 9.605263 +149.0593 42.368421 +158.0637 3.026316 +159.0674 15.263158 +160.0761 13.026316 +165.0514 3.157895 +165.0675 2.763158 +167.085 5.394737 +173.0539 3.421053 +175.0353 6.184211 +177.0747 5.394737 +178.0811 3.026316 +179.0863 5.789474 +188.07 100 +189.0761 96.710526 +189.1122 4.078947 +190.0876 4.736842 +195.0799 8.947368 +205.0573 4.210526 +206.0779 9.736842 +207.0784 19.342105 +209.0638 8.684211 +217.0706 18.157895 +219.079 7.368421 +233.0861 2.763158 +235.0767 8.552632 +235.0894 4.342105 +237.0486 3.421053 +237.0961 5.921053 +247.0756 17.236842 +265.0793 3.947368 +275.0724 17.105263 +293.0966 3.552632 +320.0838 5.526316 +320.1046 3.421053 +321.0988 2.763158 +334.1045 4.342105 +354.1332 2.894737 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +187.0749 14.475108 +187.1163 1.37987 +188.3789 0.568182 +190.024 1.406926 +190.0354 0.757576 +191.0343 100 +191.0736 4.031385 +191.089 2.11039 +191.1074 2.191558 +191.1264 1.515152 +191.1627 1.731602 +191.2302 0.568182 +191.3219 0.676407 +191.3543 1.136364 +191.3768 0.892857 +191.5818 0.811688 +191.909 0.892857 +192.0403 13.717532 +192.0573 0.541126 +192.3981 0.595238 +193.0477 2.137446 +197.0659 0.676407 +197.0929 1.948052 +199.0736 4.816017 +199.1096 0.568182 +200.0802 3.354978 +201.0523 0.622294 +201.0898 10.957792 +201.1149 1.082251 +203.0327 24.512987 +203.0866 0.784632 +203.6389 0.649351 +205.0504 54.599567 +205.0921 2.380952 +205.113 1.055195 +205.1837 0.757576 +205.2308 1.677489 +205.8243 0.703463 +210.0722 0.649351 +213.0577 0.541126 +214.0572 1.136364 +214.1048 0.676407 +215.0689 0.94697 +215.109 4.707792 +217.0492 1.352814 +217.0831 2.218615 +227.0697 3.300866 +227.1271 0.541126 +229.0507 2.678571 +230.0628 0.676407 +231.0626 7.683983 +231.6966 1.028139 +241.084 0.919913 +243.0726 1.731602 +243.3403 1.109307 +245.0816 13.825758 +245.1245 0.622294 +248.9494 0.649351 +261.1354 0.811688 +275.1343 1.136364 +283.2381 0.730519 + +# SampleName = 6-Methylflavonol +# InChI = InChI=1S/C16H12O3/c1-10-7-8-13-12(9-10)14(17)15(18)16(19-13)11-5-3-2-4-6-11/h2-9,18H,1H3 +# InChIKey = KLGALCMPMFKGDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399998390436 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0859 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000110000000000011100000000010100011110001010100101101111000000000000000000000000000 +253.0842 100 +253.1266 3.901734 + +# SampleName = Nicergoline +# InChI = InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3 +# InChIKey = YSEXMKHXIOCEJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07020800006785066 +# MSLevel = MS2 +# IonizedPrecursorMass = 484.1231 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000011000000001000000010111000001011110110001011101100110001111011111001010011001111110111011111111111111000000000000000000000000000 +208.1128 0.643087 +220.1147 0.723473 +221.1167 0.535906 +249.1399 0.616292 +251.1521 2.652733 +267.1448 0.750268 +437.0748 0.96463 +452.0961 100 +452.162 5.117899 +452.2182 1.339764 +452.2435 0.535906 +452.2896 1.286174 +452.3799 0.96463 +452.4715 0.91104 +452.5662 0.777063 +452.7301 1.045016 +452.7889 0.696677 +452.866 1.098607 +452.9389 1.098607 +453.0101 0.589496 +453.1078 0.589496 +453.2257 0.562701 +484.1161 1.741693 + +# SampleName = ALPHA-NAPHTHOFLAVONE +# InChI = InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H +# InChIKey = VFMMPHCGEFXGIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0910 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000010100000000010000011100001010100101001111000000000000000000000000000 +143.0453 6.984127 +194.9573 7.301587 +273.0923 100 + +# SampleName = Karanjin +# InChI = InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 +# InChIKey = LKPQNZRGGNOPPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0809 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000010000010001001011010001000000110000001000011100000000010010011110001010100101101111000000000000000000000000000 +221.064 2.420656 +250.058 1.613771 +277.0468 4.78752 +278.0583 11.188811 +293.0797 100 + +# SampleName = Mycophenolic acid +# InChI = InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ +# InChIKey = HPNSFSBZBAHARI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.1187 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000010000011101001001010011001100110110100001001111011000111111011011011011110101101111000000000000000000000000000 +107.051 0.799474 +133.0619 1.106122 +135.048 1.960355 +139.0734 0.558537 +147.0417 0.624247 +148.0522 6.746249 +149.0611 1.522287 +158.0771 0.876136 +160.0493 0.689957 +161.0606 1.215639 +161.1002 0.591392 +163.0389 0.832329 +171.1203 0.733764 +173.0576 1.620852 +174.0773 0.635199 +175.1104 0.525682 +176.0034 0.525682 +176.0475 0.569489 +177.018 1.248494 +178.0228 1.41277 +179.0341 39.29471 +179.0599 1.018508 +179.0765 1.193736 +179.0988 0.821378 +179.1619 0.679006 +183.0918 0.755668 +184.0845 0.777571 +187.075 2.343664 +188.0839 1.41277 +189.091 0.854233 +191.0338 72.565984 +191.0757 2.277954 +191.1043 0.985653 +191.1647 0.722812 +192.0422 35.888731 +192.0981 1.204687 +192.1666 0.547585 +198.1016 0.613295 +199.1131 6.483408 +201.0623 0.941846 +201.0853 2.277954 +201.1045 1.204687 +203.0345 2.05892 +203.0693 0.755668 +205.0501 21.082028 +205.0943 0.744716 +206.0596 1.675611 +207.0668 13.832001 +207.1086 1.073267 +215.0743 0.547585 +215.1073 4.906363 +216.124 1.587997 +225.094 2.486037 +228.0756 0.51473 +231.0625 2.650312 +231.1323 0.887088 +232.0682 1.051363 +233.0786 2.650312 +241.0834 1.270398 +242.0972 1.9275 +243.1012 11.094075 +243.1341 0.941846 +245.0809 6.242471 +245.1193 0.51473 +247.0968 0.985653 +247.1286 1.062315 +259.1005 0.711861 +260.1118 0.613295 +269.0789 5.574417 +273.105 0.700909 +275.1281 50.73924 +275.1786 2.50794 +275.2284 0.810426 +275.2791 0.569489 +285.0726 1.664659 +287.093 27.258789 +287.1466 1.631804 +291.1274 0.832329 +301.113 1.894645 +319.1177 100 + +# SampleName = 7,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H +# InChIKey = DYARIVMCYYQNNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +135.0096 0.752191 +253.0508 100 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3 +# InChIKey = AIONOLUJZLIMTK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799999947398 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0717 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +125.0236 1.296416 +136.0159 0.743642 +151.0027 0.845273 +164.0115 1.990481 +174.0319 0.76843 +199.0395 0.820485 +201.0163 0.594913 +242.059 1.61866 +257.0799 1.445144 +258.0558 0.599871 +283.0616 0.609786 +286.0463 3.25963 +301.0715 100 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15) +# InChIKey = YBJHBAHKTGYVGT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01262800000745301 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0809 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +111.0484 0.627694 +122.095 1.61083 +156.0829 0.688195 +165.1057 1.87552 +166.0866 8.780156 +191.0802 0.695757 +197.0914 0.862134 +199.0906 4.650987 +200.0746 16.690615 +209.0938 3.924979 +243.0806 100 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15) +# InChIKey = YBJHBAHKTGYVGT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01262800000745301 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0809 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +100.9589 1.707942 +103.0554 1.964133 +108.0475 3.330487 +110.0963 1.878736 +111.053 6.319385 +113.0588 2.476516 +122.0968 44.235696 +122.1196 2.818104 +122.1321 1.707942 +139.0549 17.93339 +148.0737 3.842869 +153.104 9.820666 +154.0868 8.710504 +156.0863 26.302306 +156.1087 2.04953 +157.1391 3.586678 +158.6343 2.220325 +162.0109 1.707942 +165.1001 8.454313 +165.1097 6.831768 +166.0862 100 +166.1058 2.732707 +166.1247 3.928266 +166.1427 2.561913 +166.2047 1.707942 +167.4006 1.878736 +170.0845 1.707942 +179.0789 2.476516 +189.7157 1.878736 +192.063 1.878736 +197.0926 12.467976 +199.0895 8.112724 +200.0738 72.160547 +200.1164 3.330487 +200.1948 1.964133 +209.092 7.685739 +243.0783 46.541418 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06203999998888321 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0404 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.2319 0.773579 +111.8295 1.487652 +121.0287 4.760488 +135.0093 12.496281 +149.0232 1.309134 +163.0029 15.352574 +164.9206 0.714073 +195.0533 0.595061 +241.0448 0.743826 +256.0337 1.160369 +257.0454 2.945552 +265.1806 0.654567 +284.0227 0.68432 +284.2659 3.748884 +284.2802 0.624814 +285.0405 100 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3 +# InChIKey = AIONOLUJZLIMTK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799999947398 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0717 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +136.051 0.721256 +146.0374 0.777825 +149.0605 5.911469 +151.0029 28.949229 +151.0381 0.989959 +151.0647 0.551549 +152.0143 1.272804 +158.0386 5.54377 +164.0105 72.054872 +164.0424 1.654646 +164.0525 0.820252 +164.0681 0.961674 +164.0976 0.834394 +164.1265 0.862679 +164.5952 0.523264 +165.0188 0.509122 +172.054 1.951633 +173.0297 0.664687 +173.0608 5.23264 +174.0313 22.627634 +174.0617 0.636402 +175.0395 1.230378 +176.0162 0.593975 +176.0475 1.909207 +177.0179 2.008203 +183.0463 0.721256 +185.0263 3.1113 +186.0661 0.721256 +187.0382 1.541508 +188.047 2.913308 +191.0701 3.804271 +192.0266 0.664687 +198.0338 2.588036 +199.0385 19.17692 +200.0158 3.068873 +200.0468 7.523688 +201.0175 22.10437 +201.0608 0.834394 +202.0246 2.135483 +203.0297 0.763683 +211.0752 0.664687 +212.0493 1.074813 +213.0521 2.036487 +213.07 0.565691 +214.0641 4.553811 +215.0357 11.016829 +215.0735 3.577995 +215.1203 0.608118 +216.0396 4.596238 +217.0496 5.260925 +218.0604 0.820252 +224.0455 1.880922 +225.0518 0.890963 +227.0362 6.873144 +230.0551 2.17791 +230.0771 0.62226 +233.0791 4.553811 +239.0736 2.602178 +240.0434 6.335738 +241.0496 11.540093 +241.0873 0.707114 +242.0566 44.067317 +242.1017 1.018244 +242.1383 0.523264 +242.1995 0.537406 +242.8863 0.707114 +243.0359 0.74954 +255.062 0.579833 +257.0809 20.011314 +257.129 0.947532 +258.0526 13.802857 +258.0982 0.678829 +259.0619 1.781926 +261.076 0.678829 +267.0344 0.523264 +268.0382 7.481261 +269.0858 0.565691 +283.0613 7.877245 +283.1017 0.608118 +285.0412 3.634564 +285.0695 0.509122 +286.0478 41.7197 +286.1042 1.612219 +286.1462 0.664687 +286.2063 0.692971 +286.3362 0.62226 +301.07 100 + +# SampleName = Nicergoline +# InChI = InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3 +# InChIKey = YSEXMKHXIOCEJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07020800006785066 +# MSLevel = MS2 +# IonizedPrecursorMass = 484.1231 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000011000000001000000010111000001011110110001011101100110001111011111001010011001111110111011111111111111000000000000000000000000000 +144.0775 10.61008 +152.063 6.6313 +153.0674 9.018568 +168.0822 14.588859 +170.0947 23.872679 +171.9744 5.570292 +181.0918 7.161804 +182.095 51.98939 +183.9378 5.835544 +193.0871 7.692308 +194.0941 19.363395 +195.0834 8.753316 +195.1004 7.692308 +196.0954 28.381963 +201.9494 7.161804 +205.0898 19.628647 +206.0904 16.180371 +207.0968 42.970822 +208.1099 43.766578 +209.1119 11.671088 +209.5796 6.100796 +210.1055 5.835544 +210.1226 19.893899 +211.1218 78.779841 +219.0896 6.6313 +219.1019 11.140584 +220.1083 69.761273 +221.1058 75.596817 +221.1397 6.6313 +222.115 36.339523 +223.1234 31.299735 +234.1088 15.915119 +235.1202 98.67374 +236.1305 66.312997 +236.1704 5.570292 +249.1366 28.912467 +249.1488 10.61008 +250.1445 10.344828 +251.1538 100 +253.1339 11.140584 +267.146 20.159151 +268.1571 34.748011 +436.0379 8.488064 +436.0647 8.488064 +437.0767 28.912467 +452.0984 63.925729 + +# SampleName = 2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 +# InChIKey = JDAPIOVVXOAJOM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009751999868967687 +# MSLevel = MS2 +# IonizedPrecursorMass = 743.1818 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +109.0294 18.931298 +169.0455 10.076336 +329.0639 10.839695 +371.075 100 +371.1345 6.259542 +413.0813 11.145038 +413.1084 3.969466 +701.1615 3.816794 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3 +# InChIKey = AIONOLUJZLIMTK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799999947398 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0717 +# NumPeaks = 112 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +106.0386 0.508906 +107.013 34.260269 +107.0405 0.87241 +107.0573 0.817884 +108.0215 100 +108.0537 3.217012 +108.095 0.83606 +108.1188 1.181389 +109.0269 1.126863 +118.0393 0.708833 +118.0479 0.727008 +119.0152 1.690294 +119.0354 0.508906 +120.0223 4.216648 +121.0265 2.071974 +122.0037 0.981461 +122.037 0.690658 +124.0151 5.379862 +125.0239 3.198837 +125.5712 0.527081 +129.0357 1.599418 +130.0431 2.108324 +132.0183 1.163213 +133.0284 3.780443 +134.0368 34.096692 +134.0709 1.235914 +134.0839 0.636132 +135.0033 0.926936 +135.0444 21.937477 +135.1553 0.527081 +136.0159 53.598691 +136.0684 0.672483 +136.0995 0.508906 +136.1237 0.545256 +137.0229 1.981098 +140.064 0.563431 +143.0499 3.162486 +144.0559 1.054162 +146.0386 1.017812 +148.0501 1.417666 +151.0031 27.935296 +151.0327 0.508906 +151.0427 1.054162 +151.0613 0.581607 +152.0108 0.817884 +154.0428 0.563431 +155.0567 0.83606 +157.0334 0.817884 +157.0683 0.563431 +158.0367 7.669938 +158.067 0.999636 +160.0116 2.908033 +161.0231 1.181389 +164.0109 25.899673 +164.0492 1.054162 +164.0709 0.508906 +165.0233 1.817521 +167.0474 0.545256 +170.0441 0.508906 +171.044 5.507088 +172.0515 3.653217 +173.0239 3.180662 +173.0646 0.999636 +174.0315 8.742276 +175.0381 4.961832 +176.0492 3.45329 +177.0164 4.961832 +183.0443 2.071974 +184.0174 0.527081 +185.0264 0.799709 +185.0598 3.689567 +186.0674 1.908397 +187.0465 3.398764 +187.9034 0.545256 +188.0451 1.32679 +191.0815 0.617957 +196.0472 1.981098 +197.0262 0.708833 +197.0577 1.78117 +197.0671 0.763359 +198.0294 3.48964 +199.0375 10.650672 +199.0835 0.508906 +200.0491 2.599055 +201.0183 10.577972 +201.061 0.999636 +202.0259 3.053435 +203.0376 1.072337 +211.0436 0.527081 +213.0561 5.925118 +214.065 2.998909 +215.0328 3.562341 +216.0441 1.653944 +223.0347 0.981461 +224.0415 0.581607 +225.059 0.672483 +227.0335 1.399491 +227.0486 0.672483 +229.0404 1.490367 +239.0383 0.617957 +240.0378 2.308252 +241.051 4.489277 +241.0888 0.690658 +242.0558 1.599418 +243.0253 1.272265 +243.0398 1.054162 +244.8736 0.636132 +257.0445 2.399128 +269.0426 1.254089 +274.0601 0.672483 +277.2713 0.727008 +285.0389 7.615413 + +# SampleName = 7-Hydroxy-3-Methylflavone +# InChI = InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 +# InChIKey = SUNCCQBNDWHMPR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0713 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000110000000000011100000000010100011110001010100101101111000000000000000000000000000 +145.036 0.648851 +180.0549 0.505884 +193.07 0.648851 +206.073 0.626856 +207.0851 1.00077 +209.0569 0.945782 +251.0708 100 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06203999998888321 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0404 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +227.0021 3.10192 +229.0526 19.645495 +240.049 3.249631 +241.0446 3.840473 +241.0615 2.95421 +255.0241 3.692762 +256.0315 4.283604 +256.0396 9.601182 +257.0475 24.076809 +268.0424 4.431315 +284.2687 5.908419 +285.0395 100 + +# SampleName = Nicergoline +# InChI = InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3 +# InChIKey = YSEXMKHXIOCEJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07020800006785066 +# MSLevel = MS2 +# IonizedPrecursorMass = 484.1231 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000000000000011000000001000000010111000001011110110001011101100110001111011111001010011001111110111011111111111111000000000000000000000000000 +167.0693 0.901886 +182.0959 2.814977 +208.1068 1.475813 +210.1188 0.792566 +211.1241 3.252255 +220.1127 1.120525 +221.1067 2.295709 +222.1121 1.065865 +222.1272 0.601257 +223.1258 0.601257 +234.1226 1.503143 +235.1197 1.475813 +236.1263 3.443564 +249.1387 3.088275 +251.1534 11.205247 +267.1452 0.929216 +268.1623 0.792566 +421.0617 0.573927 +437.0728 4.017491 +452.0943 100 +452.1633 3.443564 +452.2036 1.475813 +452.2352 1.366494 +452.2791 1.448483 +452.3546 0.683247 +452.3973 0.983875 +452.5266 1.284504 +452.5704 0.874556 +452.693 1.229844 +452.7682 0.601257 +452.8147 0.628587 +452.8564 1.202514 +452.8931 0.874556 +452.9738 0.901886 +453.1047 0.737907 +453.2534 0.655917 +453.4517 0.655917 +453.6085 0.546597 +484.1213 1.557803 + +# SampleName = 6-Methylflavonol +# InChI = InChI=1S/C16H12O3/c1-10-7-8-13-12(9-10)14(17)15(18)16(19-13)11-5-3-2-4-6-11/h2-9,18H,1H3 +# InChIKey = KLGALCMPMFKGDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399998390436 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0859 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000110000000000011100000000010100011110001010100101101111000000000000000000000000000 +105.0295 3.883495 +105.035 4.692557 +119.0492 6.472492 +135.0438 10.517799 +148.9714 5.177994 +178.0788 3.883495 +253.0846 100 + +# SampleName = 3,7,4'-Trihydroxyflavone +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H +# InChIKey = OBWHQJYOOCRPST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +192.9643 5.555556 +271.0582 100 + +# SampleName = Eserine +# InChI = InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) +# InChIKey = PIJVFDBKTWXHHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04708800003072611 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.1707 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000000001000000001011000010110000001001000110001101011110111111111001110000001011101111001111011011111111111000000000000000000000000000 +160.0723 3.135889 +162.0911 100 +162.1168 3.04878 +162.1287 2.526132 +162.1423 1.829268 +162.2102 2.1777 +176.1071 14.285714 +188.1057 3.832753 +219.1109 70.731707 +219.1499 2.874564 +233.1265 7.578397 +233.144 1.829268 + +# SampleName = 2'-Hydroxy-a-naphthoflavone +# InChI = InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H +# InChIKey = ZKMLQDNHMSFULN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399998390436 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.0859 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +115.0575 2.28833 +119.0467 3.89016 +143.0506 4.195271 +171.0406 34.935164 +289.0853 100 + +# SampleName = 2'-Hydroxy-a-naphthoflavone +# InChI = InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H +# InChIKey = ZKMLQDNHMSFULN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0713 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +117.0343 100 +117.0685 2.843217 +117.0851 1.116978 +117.135 1.649066 +141.0342 0.65394 +143.0493 2.94476 +167.0493 7.327376 +259.0763 3.168156 + +# SampleName = 3,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H +# InChIKey = QZESEGHSLFKZIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +176.9882 21.743389 +255.0638 100 + +# SampleName = Sclareol +# InChI = InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 +# InChIKey = XVULBTBTFGYVRC-HHUCQEJWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.2607 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000001000000010100000000000001100000001010011001000100110100000001111011000000101010101011010010101100111000000000000000000000000000 +331.2602 100 + +# SampleName = 3,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H +# InChIKey = QZESEGHSLFKZIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +165.0669 0.688885 +167.0498 6.469931 +169.0646 7.85701 +179.048 1.573264 +180.0591 1.256749 +182.0373 0.791287 +195.0447 100 +195.088 3.248929 +195.1093 0.763359 +195.1431 0.614411 +195.1724 1.135729 +195.2295 0.670266 +195.3012 0.539937 +196.0518 0.902998 +197.0608 3.137218 +208.0515 0.614411 +223.0379 1.563955 + +# SampleName = Cyclocytidine +# InChI = InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2 +# InChIKey = BBDAGFIXKZCXAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06816800001274714 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0823 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000000000000001000111010110100011010011111010001100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +104.0354 2.422907 +105.045 53.744493 +106.0291 4.955947 +106.051 12.004405 +107.0198 3.303965 +107.0266 5.506608 +107.0596 100 +107.0901 4.185022 +108.0437 60.682819 +108.0665 2.202643 +109.0381 2.53304 +110.0268 14.096916 +111.0562 4.735683 +112.0493 50.330396 +117.0434 38.656388 +117.0566 3.0837 +118.023 4.515419 +118.0572 5.726872 +119.0416 3.744493 +119.0581 33.480176 +119.0767 3.414097 +120.0439 3.193833 +120.0513 10.903084 +121.0327 2.973568 +121.061 13.436123 +122.0347 8.480176 +122.0705 9.911894 +123.0511 11.343612 +133.0329 2.422907 +133.0447 12.334802 +133.0655 3.634361 +135.0163 6.718062 +135.0543 77.422907 +135.0848 3.854626 +136.053 5.286344 +148.048 7.15859 +149.0538 19.162996 +150.0648 17.400881 +151.051 9.801762 +159.0435 3.0837 +160.0498 10.132159 +161.0359 23.017621 +162.0668 33.14978 +178.0588 15.198238 + +# SampleName = 3-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3 +# InChIKey = GYLGASXCHFNKHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9917 66.458658 +105.012 3.588144 +105.0352 3.120125 +186.9936 10.764431 +269.0799 100 + +# SampleName = Nordihydroguaiaretic acid +# InChI = InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 +# InChIKey = HCZKYJDFEPMADG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.033184000017172366 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1445 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000000100000000000000000000110110000000011101010000000110011110011010010101101111000000000000000000000000000 +109.0292 2.017888 +110.0336 0.976222 +122.0366 1.859729 +300.131 0.545375 +301.1436 100 + +# SampleName = CURCUMIN +# InChI = InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ +# InChIKey = VFLDPWHFBUODDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.1187 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100011000100110011110011010110101101111000000000000000000000000000 +173.0609 100 +174.0338 51.388889 +175.0411 48.611111 +187.2548 95.833333 +201.0218 100 +202.0228 68.055556 +223.076 52.777778 +270.3528 44.444444 +287.2085 27.777778 +311.5792 33.333333 + +# SampleName = Vincamine +# InChI = InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3 +# InChIKey = RXPRRQLKFXBCSJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01869199996917814 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.2016 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001000000100010110000111011010110011001011101011101111011111001000011100111111111011111111111111000000000000000000000000000 +337.1903 24.881517 +355.199 100 + +# SampleName = Dehydroabietylamine +# InChI = InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3 +# InChIKey = JVVXZOOGOGPDRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025991999962116097 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.2529 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000110001001000100110100010000011000000001001001101111101011010111101000000000000000000000000000 +117.0741 1.315789 +123.1116 1.162791 +131.0847 7.711138 +143.0872 1.315789 +145.1019 1.958384 +157.097 0.826193 +159.1171 6.487148 +171.1108 1.070991 +173.131 100 +173.1719 4.375765 +173.2547 1.682987 +173.4934 0.826193 +173.6848 0.826193 +173.7663 0.611995 +185.1301 9.302326 +187.1427 3.580171 +187.1498 5.324357 +199.1481 1.19339 +213.1615 3.916769 +227.1795 1.682987 +269.2267 5.691554 +286.2507 47.919217 + +# SampleName = 3,7,4'-Trihydroxyflavone +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H +# InChIKey = OBWHQJYOOCRPST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +269.0452 100 + +# SampleName = Scopoletin +# InChI = InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +# InChIKey = RODXRVNMMDRFIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06526399999984278 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0496 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000000001001100000000010110011110001010100101101111000000000000000000000000000 +114.9452 2.763256 +133.0268 20.98581 +137.0554 5.825243 +150.0296 1.792382 +164.0445 3.883495 +178.0242 9.18596 +192.9619 1.941748 +193.0483 100 + +# SampleName = Dihydroergocristine +# InChI = InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41) +# InChIKey = DEQITUUQPICUMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00658800001929194 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.3035 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +114.058 3.234947 +148.4681 0.755608 +226.0912 0.590319 +243.116 1.027155 +244.6292 1.523022 +249.1174 0.826446 +261.1267 1.440378 +338.1686 0.5549 +348.184 0.507674 +366.1761 1.534829 +366.2099 0.696576 +387.7571 0.531287 +451.2603 1.995277 +495.2104 0.531287 +495.2412 4.014168 +566.2918 0.672963 +577.9034 0.519481 +610.3005 100 + +# SampleName = 7-Hydroxy-3-Methylflavone +# InChI = InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 +# InChIKey = SUNCCQBNDWHMPR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.0713 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000110000000000011100000000010100011110001010100101101111000000000000000000000000000 +251.0708 100 + +# SampleName = Camptothecin +# InChI = InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 +# InChIKey = VSJKWCGYPAHWDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.1183 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000001000000011000001000100110010100010110001111110011000110101001001111011110001000111110111110101011111111111111000000000000000000000000000 +121.0455 15.5 +123.042 5.25 +141.0574 8.5 +153.0568 8.25 +168.0648 50.5 +180.0748 7.25 +181.0756 22 +191.073 11.75 +193.0881 18.25 +194.1004 7.5 +199.0281 9.25 +205.075 30.75 +206.0888 37.25 +209.0732 5.25 +217.0849 11.5 +218.0882 17.25 +219.0924 100 +219.1392 6 +220.0986 66.5 +220.9018 5.5 +221.0901 7.25 +221.1068 19.25 +232.078 10.5 +233.1141 6.5 +235.085 5.75 +235.1172 6 +245.0954 11.25 +246.0706 16.5 +246.119 8 +247.1212 13 +248.0886 20.75 +249.0737 7.25 +249.0998 34.75 +258.1115 7 +278.0952 8.5 +287.1131 7.5 +291.0687 6.5 +291.1224 7.25 +305.128 22.25 +475.6068 5.25 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +119.0504 3.576538 +153.0192 14.735336 +163.0339 5.436338 +163.0444 3.004292 +225.0566 2.86123 +271.0579 100 + +# SampleName = Moroxydine +# InChI = InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) +# InChIKey = KJHOZAZQWVKILO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1193 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010001000000000000000001011010001110001100010010100000100101100000111110000011011000011000100001101101011110010111000000000000000000000000000 +113.0708 100 +113.0815 30.097087 +113.1064 8.737864 +130.0964 26.537217 + +# SampleName = Isocorydine +# InChI = InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 +# InChIKey = QELDJEKNFOQJOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015783999970153673 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1700 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000101000010110001000001110110100110011111000000011111011111111011011111111111000000000000000000000000000 +180.0895 2.26601 +182.0605 3.152709 +207.0767 2.463054 +219.0829 2.857143 +231.0783 1.970443 +233.101 2.068966 +236.0805 23.842365 +237.0913 2.068966 +238.0692 2.955665 +247.0763 9.753695 +248.0825 35.862069 +249.0974 3.152709 +251.1063 15.763547 +253.0869 2.26601 +261.0874 2.660099 +263.0571 2.758621 +264.077 40.295567 +264.1035 2.26601 +264.1238 2.660099 +265.0821 15.369458 +267.1047 7.980296 +278.0865 2.26601 +279.1002 100 +279.1429 8.768473 +280.1087 38.226601 +280.1828 2.463054 +281.0794 19.408867 +296.1063 36.256158 +311.1214 19.704433 +311.1372 11.133005 +311.1708 2.364532 +342.1693 3.152709 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +117.0339 1.109811 +149.025 0.698507 +151.0047 1.014077 +225.0546 0.76233 +269.0453 100 + +# SampleName = Brucine +# InChI = InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3 +# InChIKey = RRKTZKIUPZVBMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06668800000397823 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.1966 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000001000100010010110010011001111110001000111110001101110001111001001011010111111111011111111111111000000000000000000000000000 +108.0808 9.803922 +124.0736 10.588235 +158.0621 8.235294 +198.0496 16.862745 +213.0763 43.921569 +216.1008 28.627451 +228.0957 11.372549 +229.0736 53.333333 +244.0965 100 +251.0895 10.588235 +254.1157 12.156863 +256.0957 18.431373 +263.0928 30.980392 +263.1145 9.411765 +267.0869 21.176471 +280.092 20.392157 +282.1129 30.196078 +294.1114 18.039216 +301.1063 9.411765 +306.1063 9.411765 +308.1189 10.588235 +317.1025 11.764706 +322.1326 15.294118 +324.121 69.019608 +324.1398 9.803922 +350.1372 13.72549 +351.1625 12.156863 +352.1397 9.803922 +367.1602 12.941176 +367.1752 14.901961 +379.167 9.803922 +395.1876 11.764706 +395.2 38.039216 + +# SampleName = Esculin +# InChI = InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 +# InChIKey = XHCADAYNFIFUHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05609200002254511 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.0721 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011010001000100110000001001001100011000011110011110001011110101001111000000000000000000000000000 +133.0287 1.09656 +176.0121 0.824166 +177.0186 100 +177.062 1.588965 +177.1083 0.894011 +177.1413 1.756592 +339.0703 2.891566 + +# SampleName = Abscisic acid +# InChI = InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) +# InChIKey = JLIDBLDQVAYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01687999997557199 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.1289 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000000000001000000001000000001000100100000001001100011000100111010010011010110101100111000000000000000000000000000 +153.3347 1.118099 +153.7177 1.211274 +159.1167 5.404146 +161.0964 4.891684 +163.0744 21.034242 +163.1093 2.026555 +164.0827 3.796879 +175.08 1.467505 +177.1327 1.793618 +183.1148 2.888423 +185.1001 2.329373 +186.1037 10.948055 +188.0845 1.93338 +189.0939 3.68041 +189.1176 1.327743 +201.127 42.41789 +201.1654 2.11973 +201.1882 1.234568 +203.1059 13.067785 +204.1146 100 +204.153 3.703704 +204.1835 2.026555 +219.1378 84.90566 +219.1857 1.956674 +219.2043 2.096436 +219.2749 1.257862 +245.1201 1.700443 +248.1077 1.886792 + +# SampleName = Kinetin-9-riboside +# InChI = InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 +# InChIKey = CAGLGYNQQSIUGX-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05535600001849161 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1303 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +148.0612 19.725511 +148.093 0.888052 +216.0864 100 +216.1277 3.632939 +216.1599 1.23789 +216.1867 0.83423 +216.2204 1.695371 +216.2718 0.551668 +280.1057 0.968784 +348.1272 49.677072 + +# SampleName = Colchicine +# InChI = InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) +# InChIKey = IAKHMKGGTNLKSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036479999948824116 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1755 +# NumPeaks = 161 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000101000000000010111000001010001001011110001110000001100000100000111011011011010111111111111000000000000000000000000000 +150.0684 7.924528 +152.066 10.943396 +161.0565 15.09434 +165.0703 10.566038 +167.0836 7.924528 +175.0561 13.207547 +176.066 16.981132 +176.0834 25.283019 +179.086 12.075472 +180.0477 10.566038 +181.0591 8.301887 +181.0811 18.113208 +181.0908 15.09434 +188.0752 8.679245 +192.0742 9.056604 +192.2545 7.54717 +194.0657 10.943396 +195.0841 18.867925 +197.0846 8.679245 +203.0866 13.962264 +206.0757 22.641509 +207.0886 16.226415 +208.0543 9.433962 +208.0833 9.056604 +209.0507 9.433962 +209.0987 19.622642 +211.0816 7.924528 +211.1043 10.188679 +212.0805 9.811321 +212.091 7.924528 +214.0653 10.943396 +218.0792 8.679245 +219.0704 15.09434 +219.0843 37.358491 +220.0856 29.811321 +221.0943 12.45283 +222.0617 13.207547 +223.0781 12.45283 +224.0799 56.981132 +225.082 18.113208 +225.0983 16.226415 +225.1105 10.188679 +227.0645 16.226415 +227.1044 16.226415 +230.1171 8.679245 +233.0465 12.830189 +234.0662 11.320755 +234.1098 8.679245 +235.0724 35.849057 +236.0797 9.811321 +236.0959 15.849057 +237.0872 34.716981 +238.1002 9.056604 +239.1042 54.716981 +240.0762 21.132075 +240.105 9.811321 +241.0788 10.566038 +241.0917 27.169811 +242.0741 12.830189 +243.0691 8.679245 +243.1083 10.188679 +247.0709 16.226415 +247.0922 20.754717 +248.0761 13.207547 +249.0878 18.113208 +249.1091 16.603774 +250.0545 9.433962 +250.091 35.09434 +250.1344 10.566038 +251.0676 65.660377 +251.0964 26.792453 +251.1096 18.867925 +252.0793 63.773585 +252.1038 20.377358 +252.12 15.849057 +253.1009 10.943396 +253.1209 11.698113 +254.0934 9.056604 +254.1144 12.075472 +255.0307 8.301887 +255.0628 22.264151 +255.1014 17.358491 +255.1155 9.433962 +256.0672 11.320755 +256.0885 7.924528 +256.1039 9.811321 +256.1353 10.188679 +257.1171 7.54717 +262.0602 8.301887 +262.0916 7.54717 +263.0695 13.962264 +263.0838 22.641509 +264.0809 7.924528 +264.1048 27.169811 +265.0858 86.792453 +266.0918 14.716981 +266.127 10.566038 +267.0988 100 +267.1253 8.301887 +268.0861 8.301887 +268.1021 10.566038 +269.0774 8.679245 +269.1114 10.188679 +270.0825 25.660377 +270.0955 7.924528 +270.1118 13.962264 +271.09 16.603774 +277.0818 21.132075 +278.0827 33.962264 +279.0671 55.09434 +279.093 16.226415 +280.0901 12.075472 +280.1047 7.924528 +280.122 12.075472 +281.1089 24.528302 +282.0797 9.056604 +282.1179 47.924528 +283.0468 11.320755 +283.0993 50.943396 +283.1409 9.056604 +284.1074 21.886792 +285.07 15.09434 +285.1032 9.811321 +286.1047 16.603774 +287.091 30.188679 +292.0944 7.924528 +293.1018 17.358491 +294.0806 31.698113 +294.1035 22.264151 +295.0935 94.339623 +295.1239 22.641509 +296.0693 14.716981 +296.0934 16.981132 +296.1259 8.301887 +297.1074 29.433962 +298.0821 9.433962 +298.1103 12.830189 +298.1293 9.056604 +299.1189 9.811321 +300.1184 53.207547 +302.0799 11.698113 +307.102 17.358491 +308.0992 12.075472 +308.1175 21.132075 +309.1003 14.716981 +309.1203 14.716981 +310.0985 18.113208 +310.1166 32.45283 +311.0893 79.245283 +314.105 34.716981 +314.1419 10.943396 +323.1119 16.603774 +324.1297 27.169811 +325.1036 16.603774 +326.1059 10.188679 +326.1322 13.584906 +328.1168 22.641509 +339.1369 19.245283 +340.1511 7.924528 +342.1323 25.283019 +343.1353 7.924528 + +# SampleName = Gibberellate +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22) +# InChIKey = IXORZMNAPKEEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06242400002065551 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1343 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +221.1743 0.706928 +227.1039 1.524944 +239.1434 46.525954 +239.1935 0.989699 +239.3172 0.616037 +257.1544 1.625934 +271.0997 1.019996 +283.1361 2.241971 +301.1434 2.676227 +327.1251 0.757423 +345.1336 100 + +# SampleName = Austricine +# InChI = InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3 +# InChIKey = YMUOZXZDDBRJEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01494399998591689 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.1278 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100000010000010000001001010011001000100100000001001100001000110111010010011010110101100011000000000000000000000000000 +104.9929 7.100592 +123.0786 3.353057 +135.0775 2.301118 +137.0925 5.982906 +143.0823 1.380671 +145.0998 3.944773 +147.0804 2.564103 +147.1124 2.892834 +156.0938 2.892834 +157.1024 1.512163 +161.06 1.775148 +161.0948 7.626561 +163.0737 2.95858 +171.0821 17.948718 +171.1051 1.380671 +171.115 3.879027 +171.1415 1.314924 +172.0904 4.207758 +173.089 2.103879 +173.1288 1.512163 +175.0729 3.550296 +175.1127 2.564103 +189.1273 15.516108 +189.1588 1.577909 +193.0863 1.512163 +199.1091 15.450362 +201.1272 3.550296 +207.1281 1.840894 +217.1231 7.495069 +227.1087 3.944773 +235.1341 8.547009 +245.1138 7.889546 +263.1263 100 + +# SampleName = 3,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H +# InChIKey = QZESEGHSLFKZIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +167.05 0.586076 +169.0677 3.658537 +179.0497 6.908596 +180.0538 2.119346 +181.0667 3.244139 +195.0448 100 +195.0847 3.516457 +195.1154 0.692636 +195.1388 0.929434 +195.1729 1.118873 +195.2739 0.503197 +196.0523 1.302392 +197.0604 92.765806 +197.1047 3.581577 +197.1471 1.071513 +197.1907 1.255032 +197.2278 0.515037 +197.3463 0.562396 +207.0463 5.695004 +208.0515 5.227327 +209.0624 3.516457 +210.0355 0.680796 +223.0382 2.545584 +224.0466 12.662799 +225.0552 22.898413 +225.0966 0.982714 +253.0509 23.727208 + +# SampleName = Luteolin-7-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 +# InChIKey = PEFNSGRTCBGNAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06253999998762083 +# MSLevel = MS2 +# IonizedPrecursorMass = 449.1079 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +287.0541 100 +287.106 5.128205 +449.0965 10.25641 +449.1197 10.25641 + +# SampleName = 3,7,4'-Trihydroxyflavone +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H +# InChIKey = OBWHQJYOOCRPST-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +121.0341 6.818182 +215.0673 12.626263 +271.0591 100 + +# SampleName = 3-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3 +# InChIKey = GYLGASXCHFNKHD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0663 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +119.035 2.517623 +137.8029 4.028197 +165.8648 2.114804 +195.043 4.833837 +196.0521 16.414904 +196.4378 3.121853 +208.0523 2.215509 +212.2682 2.014099 +223.0311 2.416918 +239.0717 10.473313 +246.7427 2.517623 +252.0308 2.920443 +267.0643 100 + +# SampleName = CURCUMIN +# InChI = InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ +# InChIKey = VFLDPWHFBUODDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012359999971067737 +# MSLevel = MS2 +# IonizedPrecursorMass = 367.1187 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100011000100110011110011010110101101111000000000000000000000000000 +173.0604 100 +173.0948 3.577236 +175.0373 9.105691 +202.0258 16.747967 +217.0468 41.95122 +222.1133 4.227642 +272.9464 3.414634 + +# SampleName = 3,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H +# InChIKey = QZESEGHSLFKZIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +195.0441 8.356882 +197.0594 10.517485 +207.0421 1.053809 +208.0554 0.609325 +223.0367 0.538679 +224.0472 1.860356 +225.0551 7.985988 +253.0495 100 + +# SampleName = Santonin +# InChI = InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3 +# InChIKey = XJHDMGJURBVLLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029564000016080172 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.1329 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000100000000110001010111011010110101100111000000000000000000000000000 +103.0527 6.282051 +105.0703 40.641026 +107.0506 3.205128 +107.0839 9.487179 +115.0534 52.564103 +115.0842 2.692308 +116.0629 22.179487 +117.0687 20.641026 +117.0764 4.487179 +119.0868 4.615385 +121.0655 4.74359 +127.0529 12.051282 +128.0617 23.205128 +129.0707 58.589744 +129.1058 3.717949 +130.0779 35 +131.045 2.820513 +131.0525 7.051282 +131.0878 12.564103 +133.0552 3.076923 +135.0798 70.512821 +135.1135 3.076923 +140.0545 3.076923 +140.0653 3.717949 +141.068 13.205128 +143.0861 8.974359 +144.0564 6.282051 +145.06 9.487179 +145.068 8.846154 +145.0969 15.641026 +145.1047 10.512821 +146.0768 6.794872 +152.0629 3.076923 +153.0684 18.461538 +154.0786 7.435897 +155.085 14.102564 +157.0644 32.692308 +157.0985 5 +158.0724 100 +158.1065 7.051282 +159.0781 16.923077 +160.0873 4.230769 +161.093 3.974359 +171.0809 17.820513 +172.0876 6.410256 +173.0954 26.282051 +185.0994 2.692308 + +# SampleName = Rauwolscine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 +# InChIKey = BLGXFZZNTVWLAY-DIRVCLHFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06669200001852005 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1870 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +109.2609 1.512605 +133.0254 1.05042 +135.0372 2.310924 +144.0833 0.882353 +146.6551 1.134454 +152.0541 1.344538 +154.0674 1.008403 +168.0704 1.428571 +169.0752 4.159664 +178.0783 2.310924 +181.0796 1.302521 +183.1009 1.218487 +191.0563 17.689076 +191.091 1.302521 +208.5752 1.512605 +212.2675 0.92437 +221.092 1.134454 +221.1067 1.134454 +238.6013 1.680672 +275.1588 1.218487 +276.5655 1.680672 +277.1739 3.991597 +292.8954 1.890756 +293.1668 25.378151 +293.2197 1.722689 +293.6893 1.05042 +303.147 13.991597 +303.1718 1.470588 +303.1905 1.134454 +319.1445 1.134454 +321.1596 29.201681 +321.2297 1.218487 +321.3305 1.008403 +330.15 1.05042 +353.1852 100 + +# SampleName = Abscisic acid +# InChI = InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) +# InChIKey = JLIDBLDQVAYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01687999997557199 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.1289 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000000000001000000001000000001000100100000001001100011000100111010010011010110101100111000000000000000000000000000 +139.075 0.599499 +151.0736 0.659449 +152.0834 8.117925 +153.0914 100 +153.1258 2.912861 +153.1509 1.230737 +153.1776 0.804034 +153.2064 1.438798 +159.1155 0.705293 +161.0964 1.893712 +163.0737 1.562224 +186.103 0.670029 +201.1269 6.538068 +203.1042 0.546602 +204.115 9.623726 +219.1382 27.608703 +219.1799 0.860458 +263.1277 6.023204 + +# SampleName = Abscisic acid +# InChI = InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) +# InChIKey = JLIDBLDQVAYHNE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01687999997557199 +# MSLevel = MS2 +# IonizedPrecursorMass = 263.1289 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000000000001000000001000000001000100100000001001100011000100111010010011010110101100111000000000000000000000000000 +133.0671 2.56971 +135.0479 4.702023 +135.0813 8.091853 +136.0522 62.274467 +136.0832 3.827228 +136.1043 1.421542 +136.1591 1.148168 +136.5662 1.202843 +136.789 1.530891 +137.061 21.213778 +138.0709 10.606889 +139.0747 12.411154 +139.3714 1.202843 +142.3752 1.148168 +143.088 7.873155 +144.0596 3.007108 +145.0665 4.756698 +146.0686 1.694915 +147.04 3.225806 +147.0786 5.24877 +148.0505 30.399125 +148.0673 1.530891 +148.0854 1.74959 +148.7836 1.148168 +149.0605 13.559322 +151.076 21.8152 +151.1031 1.585566 +151.1263 1.093494 +152.0819 3.171132 +153.0995 1.366867 +159.0451 3.116457 +160.095 1.913614 +161.0664 1.968289 +161.0963 7.873155 +162.0708 2.405686 +163.0728 7.763805 +164.05 1.858939 +164.0844 7.599781 +170.0796 1.148168 +171.0809 18.698742 +171.1267 1.421542 +172.0536 1.640241 +173.0609 14.81684 +174.0636 4.155276 +174.0918 1.421542 +174.5818 2.952433 +175.0779 3.553855 +185.0958 12.575178 +186.1031 1.804265 +187.0755 4.3193 +187.0855 2.186987 +188.084 70.092947 +188.1305 3.49918 +188.1551 1.312192 +188.2104 1.257518 +189.0905 52.706397 +190.0343 1.257518 +199.0785 1.093494 +200.0843 1.093494 +201.0967 4.100601 +201.1176 1.585566 +202.1059 2.56971 +203.1063 100 +203.1417 2.67906 +203.1709 1.74959 +203.2401 1.312192 +204.11 2.186987 +204.1207 4.975396 +206.8654 3.007108 +219.1378 1.640241 +220.7862 1.312192 +228.2425 1.257518 + +# SampleName = Retrorsine +# InChI = InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3 +# InChIKey = BCJMNZRQJAVDLD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036480000005667534 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1755 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010001001000000001000001000100000110110011100011101110011000101100110101111001111011000111110010011111011111111110011000000000000000000000000000 +120.0789 0.633122 +138.0932 0.74975 +324.1776 0.566478 +352.1725 100 + +# SampleName = Ajmaline +# InChI = InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3 +# InChIKey = CJDRUOGAGYHKKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.2067 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000100010100001111001110010001001011101001001110001111010001010100111100111010011111111111000000000000000000000000000 +108.0834 0.575329 +110.0963 1.657728 +136.077 0.643588 +138.0905 1.501706 +144.0765 1.404193 +158.0942 2.320819 +170.0885 0.614334 +182.0964 1.326182 +182.1176 0.516821 +184.1103 1.501706 +210.1218 1.423696 +212.1044 1.365188 +237.1322 0.760605 +238.1239 1.560215 +264.1659 0.58508 +274.1533 0.604583 +291.1858 0.770356 +292.1688 0.594832 +309.2007 0.867869 +310.1713 0.916626 +327.2049 100 + +# SampleName = Hydrocinchonine +# InChI = InChI=1S/C19H24N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3 +# InChIKey = WFJNHVWTKZUUTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06061200002704936 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1962 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000000110001100010010110001001001101010101110011011000000011100101101101011011110111111000000000000000000000000000 +107.084 1.634241 +279.1827 6.070039 +297.1946 100 + +# SampleName = Enoxolone +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) +# InChIKey = MPDGHEJMBKOTSU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +152.3121 1.363636 +223.0186 14.805195 +305.0137 3.181818 +305.0271 3.181818 +334.8893 1.948052 +366.8512 1.363636 +377.547 2.272727 +389.8564 3.636364 +425.3272 2.077922 +469.2747 2.207792 +469.3306 100 + +# SampleName = 2'-Hydroxy-a-naphthoflavone +# InChI = InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H +# InChIKey = ZKMLQDNHMSFULN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399998390436 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.0859 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +101.0326 4.915912 +101.0405 7.761966 +115.0536 100 +115.0785 2.97542 +119.0497 4.65718 +127.0541 13.065977 +143.046 64.165589 +145.0231 5.433376 +171.0427 55.627426 +171.077 3.104787 +190.0717 2.587322 +214.077 3.751617 +215.082 20.181113 +232.0897 3.751617 +261.0952 3.234153 + +# SampleName = (1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol +# InChI = InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3 +# InChIKey = FRSRMZNTUGSNRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001035999957821332 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1962 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000100110010101000010110001001101110110100110011111000000011111011111111011011111111111000000000000000000000000000 +247.0856 5.194805 +251.0982 2.857143 +268.0964 2.857143 +278.1265 3.636364 +279.1014 7.922078 +291.0969 5.454545 +292.0987 2.597403 +294.1239 33.506494 +295.0923 7.012987 +305.1409 12.467532 +306.1197 26.623377 +306.1575 4.025974 +308.141 23.116883 +309.1514 3.376623 +310.1184 26.233766 +311.1194 3.506494 +322.1044 4.025974 +322.1249 12.467532 +324.1333 10 +325.1432 100 +325.1892 8.311688 +337.145 23.766234 +337.1779 7.272727 +338.1364 6.493506 +339.1577 7.402597 +353.1617 5.324675 +368.1894 47.272727 +386.1885 3.246753 + +# SampleName = Etoposide +# InChI = InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3 +# InChIKey = VJJPUSNTGOMMGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032915999895521963 +# MSLevel = MS2 +# IonizedPrecursorMass = 589.1916 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000001001000010001000001000000000010000010101001010010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +115.06 5.024424 +127.0426 3.628751 +143.0408 2.442428 +154.0571 2.721563 +173.0583 2.163294 +185.0587 63.084438 +185.098 1.674808 +199.0373 2.372645 +229.0464 100 +229.085 6.420098 +229.1232 1.674808 +247.06 9.141661 +248.0572 3.210049 +299.0996 3.489184 +305.0774 1.674808 + +# SampleName = Austricine +# InChI = InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3 +# InChIKey = YMUOZXZDDBRJEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1132 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100000010000010000001001010011001000100100000001001100001000110111010010011010110101100011000000000000000000000000000 +198.3161 0.63326 +199.1119 100 +199.1514 4.240088 +199.1873 1.321586 +199.213 0.90859 +199.244 1.294053 +199.2685 0.63326 +199.3969 0.63326 +199.4402 0.550661 +199.4642 0.743392 +199.7852 0.578194 +200.9512 0.550661 +217.1218 4.625551 +243.1042 5.176211 +261.1134 17.731278 + +# SampleName = Colchicine +# InChI = InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) +# InChIKey = IAKHMKGGTNLKSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036479999948824116 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1755 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000101000000000010111000001010001001011110001110000001100000100000111011011011010111111111111000000000000000000000000000 +282.1246 1.083707 +285.1085 0.921774 +298.1207 0.498256 +310.1135 1.033881 +313.1325 0.572995 +326.1318 0.884405 +340.1527 0.672646 +341.1317 1.644245 +358.1607 2.939711 +368.1399 0.548082 +382.1674 1.793722 +400.1726 100 + +# SampleName = (-)-Bilobalide +# InChI = InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3 +# InChIKey = MOLPUWBMSBJXER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.008464000018193474 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.0929 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000001000001010000000010000010100001000010011000000100010001001001111011000110111010010011010110101100011000000000000000000000000000 +101.0642 1.452039 +109.0638 3.49076 +119.0361 0.733353 +153.0119 0.674685 +153.0249 0.806688 +163.1121 100 +163.149 3.63743 +163.1742 2.200059 +163.2004 0.924025 +163.2313 1.89205 +163.5693 0.586682 +165.1282 4.898797 +175.1116 0.865356 +191.1046 0.572015 +193.1232 24.713992 +193.1572 1.012027 +201.0933 0.572015 +207.1029 3.094749 +209.1194 0.953359 +219.1015 3.182752 +219.7875 0.968026 +237.1115 8.946905 +250.5704 0.924025 +251.0909 17.659138 +251.1174 0.528014 +251.1397 0.718686 +253.2439 0.704019 +263.0862 0.953359 +281.1081 0.762687 +325.0941 15.517747 + +# SampleName = Retrorsine +# InChI = InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3 +# InChIKey = BCJMNZRQJAVDLD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036480000005667534 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1755 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010001001000000001000001000100000110110011100011101110011000101100110101111001111011000111110010011111011111111110011000000000000000000000000000 +103.0528 35.483871 +105.0713 15.698925 +106.0612 7.741935 +108.081 33.11828 +108.0945 4.301075 +109.0618 12.258065 +109.0902 8.817204 +110.0929 10.322581 +118.0651 17.419355 +119.068 5.16129 +120.0808 100 +121.064 6.666667 +121.0901 7.526882 +122.0933 11.397849 +122.1002 10.322581 +123.081 16.774194 +136.0751 4.946237 +138.0915 47.096774 +144.079 5.16129 +145.0984 4.516129 +148.0744 5.16129 +151.0778 27.741935 +169.0875 5.591398 +220.1309 15.698925 +324.1732 15.913978 +352.1628 8.172043 +352.1837 5.376344 + +# SampleName = Etoposide +# InChI = InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3 +# InChIKey = VJJPUSNTGOMMGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032915999895521963 +# MSLevel = MS2 +# IonizedPrecursorMass = 589.1916 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000001001000010001000001000000000010000010101001010010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +144.0517 2.480271 +173.058 7.102593 +183.0759 2.59301 +185.0579 100 +186.698 2.59301 +199.0391 8.455468 +217.046 3.156708 +229.0472 80.834273 +229.076 4.284104 +229.0954 4.847802 +229.1372 5.411499 +239.0613 2.367531 +247.0596 2.818489 +298.0831 6.651635 +305.0826 2.70575 +331.0892 3.494927 + +# SampleName = Kinetin-9-riboside +# InChI = InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 +# InChIKey = CAGLGYNQQSIUGX-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05535600001849161 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1303 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +148.1213 0.669876 +148.1495 0.523341 +148.1737 1.15135 +173.0646 0.586142 +188.0912 3.433117 +198.0717 0.858279 +216.0868 100 +216.1279 3.956458 +216.1654 1.235085 +216.1877 0.879213 +216.2206 1.61189 +216.2876 0.607076 +216.3681 0.669876 +216.3973 0.565208 +216.5264 0.669876 +216.7956 0.544275 +348.1401 1.590957 + +# SampleName = Kinetin-9-riboside +# InChI = InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 +# InChIKey = CAGLGYNQQSIUGX-SDBHATRESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007356000025993126 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.1157 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +214.3471 1.513453 +214.4727 1.401345 +214.5384 1.90583 +214.6916 1.625561 +214.7741 1.345291 +264.0023 2.35426 +346.1152 100 + +# SampleName = Austricine +# InChI = InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3 +# InChIKey = YMUOZXZDDBRJEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1132 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100000010000010000001001010011001000100100000001001100001000110111010010011010110101100011000000000000000000000000000 +170.0681 3.388358 +172.0527 1.8245 +181.07 2.780191 +182.0746 2.258905 +183.0816 100 +183.1254 3.649001 +191.4497 1.998262 +195.0825 3.56212 +197.0974 20.851434 +199.1119 3.996525 + +# SampleName = Digoxigenin +# InChI = InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 +# InChIKey = SHIBSTMRCDJXLN-KCZCNTNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1.8799994450091617E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.2479 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010001000000000100000010000011100001001010011001100100110100001001111011000011110010111011011110101100111000000000000000000000000000 +147.118 5.220884 +153.0561 11.044177 +155.0705 10.240964 +161.1332 9.236948 +189.1657 4.618474 +201.1639 9.638554 +209.1219 5.62249 +291.2124 5.02008 +309.2055 6.425703 +309.2194 5.823293 +319.2084 4.216867 +337.2138 53.815261 +355.2229 100 +355.2831 8.232932 +373.2329 36.947791 + +# SampleName = Kinetin-9-riboside +# InChI = InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 +# InChIKey = CAGLGYNQQSIUGX-SDBHATRESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007356000025993126 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.1157 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +106.0311 0.984331 +110.075 0.50221 +132.0243 0.944154 +133.0392 7.97509 +134.0468 4.881479 +169.0508 0.723182 +170.0426 1.386099 +172.055 0.50221 +196.0616 4.339092 +214.0735 100 +214.1013 0.823624 +214.1183 0.803536 +214.1389 1.807955 +214.1777 1.165127 +214.2114 1.185215 +214.4486 0.50221 +214.4879 0.903978 +215.0023 0.562475 +215.0827 0.703094 +346.114 7.97509 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.0914 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +107.0495 100 +107.0772 2.679659 +107.0831 1.461632 +107.0958 1.461632 +107.1466 1.705238 + +# SampleName = 3,7,4'-Trihydroxyflavone +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H +# InChIKey = OBWHQJYOOCRPST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +120.0196 0.935506 +135.0079 1.381575 +147.009 1.034632 +149.0257 0.681494 +168.0585 0.539 +169.0616 1.573632 +195.0402 0.885943 +196.0524 1.833839 +197.0603 2.540115 +211.0407 1.332012 +213.0546 1.759494 +223.0386 0.76823 +224.0475 2.831299 +225.0502 0.885943 +239.0357 0.76823 +240.0426 0.755839 +241.0488 0.811598 +252.042 0.737253 +269.0453 100 + +# SampleName = Rauwolscine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 +# InChIKey = BLGXFZZNTVWLAY-DIRVCLHFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06669200001852005 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1870 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +126.0999 0.738007 +156.0791 1.308286 +178.0322 1.140557 +179.02 0.704462 +191.0553 10.332103 +191.0981 0.704462 +197.9346 0.972828 +215.0469 0.905736 +227.6573 0.872191 +277.3046 0.738007 +293.1683 2.079839 +303.1383 1.308286 +321.1723 2.784301 +321.211 0.738007 +352.0821 3.455216 +353.0875 3.757128 +353.1866 100 + +# SampleName = 1-METHYL-5-(3-PYRIDYL)-2-PYRROLIDINONE +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 +# InChIKey = UIKROCXWUNQSPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.060996000030399955 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1023 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +116.9491 0.75891 +118.0651 1.748204 +120.08 1.02995 +146.0598 4.160455 +149.0693 0.704703 +177.1008 100 + +# SampleName = Oleanolic acid +# InChI = InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33) +# InChIKey = MIJYXULNPSFWEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06939599995803292 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.3530 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000000101010111011010110101100111000000000000000000000000000 +164.6095 0.590219 +167.217 0.674536 +192.2559 1.011804 +282.6969 0.899382 +319.3775 0.674536 +356.2729 0.674536 +372.0473 0.590219 +373.3152 0.590219 +388.7513 0.674536 +405.5179 0.786959 +421.5759 1.292861 +455.3504 100 + +# SampleName = Corynanthine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 +# InChIKey = BLGXFZZNTVWLAY-DKJBZYCGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01869200002602156 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.2016 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +117.0703 0.521862 +144.0795 6.459803 +212.1263 5.275035 +224.1248 0.944993 +355.1986 100 + +# SampleName = Ginkgolide B +# InChI = InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 +# InChIKey = SQOJOAFXDQDRGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0709679999886248 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1296 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000001000001010000000010000010100001000010001000000100010001001001100011000110111010010011010110101100011000000000000000000000000000 +113.0244 2.651338 +125.0245 4.589997 +261.1519 1.213252 +287.1216 0.526026 +305.134 0.920545 +323.1526 0.526026 +349.1298 1.947143 +367.1381 100 +367.3132 1.340517 +367.3862 0.640563 +367.5346 0.695711 +367.6527 0.657532 +395.1355 10.745344 +423.1286 40.860306 + +# SampleName = Eserine +# InChI = InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) +# InChIKey = PIJVFDBKTWXHHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04708800003072611 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.1707 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000000001000000001011000010110000001001000110001101011110111111111001110000001011101111001111011011111111111000000000000000000000000000 +146.0576 2.977906 +147.0627 5.18732 +160.0715 2.401537 +161.0808 4.226705 +162.0896 100 +162.1255 2.785783 +176.1056 17.291066 +188.1021 3.554275 +188.1128 2.305476 +219.114 3.458213 + +# SampleName = Phloridzin +# InChI = InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 +# InChIKey = IOUVKUPGCMBWBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0709679999886248 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.1296 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +119.4928 0.499639 +125.0212 0.782567 +167.0349 5.008428 +273.0756 100 +273.1199 1.866121 +273.1642 1.673489 +273.2236 1.252107 +273.4112 0.812666 +273.439 0.559836 +273.6668 0.565856 +297.0705 0.860824 +435.1265 21.123284 + +# SampleName = 5-BUTYLPYRIDINE-2-CARBOXYLIC ACID +# InChI = InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) +# InChIKey = DGMPVYSXXIOGJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000101110100101001000000000010100001001001000111101111111000000000000000000000000000 +107.0859 1.274581 +115.056 0.86186 +117.0694 2.027191 +119.0698 0.75261 +132.0791 1.080359 +134.0961 100 +134.1297 3.204661 +134.1509 0.64336 +134.1649 0.582666 +134.1763 0.764749 +134.2036 1.723719 +152.1036 1.104637 +162.0906 34.826414 +162.1279 1.480942 +162.1497 0.740471 +180.0993 5.47463 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.0914 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +107.0491 100 +107.0778 3.918433 +107.0938 1.479408 +107.1084 0.9996 +107.1445 1.19952 +121.0665 1.479408 +127.0377 2.838864 +149.0606 1.919232 +151.0367 0.919632 +169.0492 18.152739 +169.0854 1.519392 +196.9603 1.59936 +275.0826 3.518593 + +# SampleName = Hydrastine +# InChI = InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 +# InChIKey = JZUTXVTYJDCMDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0366080000162583 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1442 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +149.0587 1.193256 +190.085 15.343709 +190.1236 0.622568 +282.0896 0.518807 +293.0784 1.647211 +294.0893 0.830091 +297.1106 1.089494 +308.0684 0.674449 +323.0891 15.979248 +323.1394 0.674449 +323.1741 0.557717 +335.0882 2.788586 +341.1111 0.79118 +353.1023 0.713359 +366.124 1.374838 +384.1427 100 + +# SampleName = Phloridzin +# InChI = InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 +# InChIKey = IOUVKUPGCMBWBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0709679999886248 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.1296 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +167.0659 26.492537 +167.089 14.365672 +167.0982 3.91791 +167.1094 7.649254 +167.1252 5.876866 +167.1546 10.820896 +167.2904 4.850746 +179.0332 100 +179.0766 4.757463 +187.0735 5.410448 +189.0561 10.541045 +191.0369 9.048507 +201.0473 5.690299 +229.0864 7.835821 +255.0696 15.764925 +273.0781 57.649254 + +# SampleName = Ginkgolide A +# InChI = InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 +# InChIKey = FPUXKXIZEIDQKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008347999994384736 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.1493 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010000011100001000010001001000100010001001001111011000110111010010011010110101100011000000000000000000000000000 +253.1219 92.307692 +255.1325 94.871795 +287.0861 89.74359 +299.1352 74.358974 +317.1422 71.794872 +327.1166 69.230769 +327.1356 100 +345.1272 100 +409.1588 61.538462 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0768 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +119.0496 1.978989 +123.0446 4.202297 +125.0235 3.609822 +167.0345 54.987173 +167.0743 1.664427 +167.1536 0.699365 +179.0348 2.623381 +229.0882 1.007818 +273.0765 100 + +# SampleName = Capsaicin +# InChI = InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- +# InChIKey = YKPUWZUDDOIDPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.2064 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010101000000000001111000001100010001011110001110000001111011000001101011011011011011111111111000000000000000000000000000 +107.0827 0.569981 +107.089 0.50665 +109.1012 1.161072 +114.0917 1.519949 +122.0316 0.823306 +133.0986 2.533249 +135.1123 1.456618 +137.0594 100 +137.0946 3.293224 +137.1182 0.696643 +137.1411 0.633312 +137.1682 1.351066 +151.1093 0.802195 +153.1313 1.393287 +165.1279 0.548871 +170.1505 3.398776 +182.1541 6.523116 +306.1974 1.773274 + +# SampleName = Corynanthine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 +# InChIKey = BLGXFZZNTVWLAY-DKJBZYCGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06669200001852005 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1870 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +142.064 1.521358 +169.084 1.462844 +172.9518 3.218256 +179.9518 2.633119 +182.0589 5.14921 +191.0995 1.40433 +205.9181 3.218256 +208.1136 1.287303 +210.0891 1.521358 +210.7386 2.106495 +212.777 1.287303 +291.1488 1.287303 +293.1344 1.228789 +293.1745 4.739614 +321.1644 8.484494 +353.1856 100 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 +# InChIKey = RKUNBYITZUJHSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1751 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +124.1118 11.453488 +290.1735 100 + +# SampleName = Quinine +# InChI = InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3 +# InChIKey = LOUPRKONTZGTKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1911 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001101010011110001000001110000101110011111000000011100111101101011011111111111000000000000000000000000000 +110.0961 0.947746 +160.0707 0.614754 +172.0771 0.665984 +184.0697 0.614754 +186.0895 0.794057 +227.119 0.53791 +253.1333 1.255123 +264.1428 0.947746 +297.1922 0.896516 +307.1787 3.765369 +325.1899 100 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0768 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +104.0244 0.602829 +105.0349 2.133086 +107.0142 19.105031 +107.052 0.904243 +108.0253 1.275214 +109.0315 1.530257 +111.0456 0.510086 +115.0526 0.881057 +117.0352 3.269186 +119.05 100 +119.0833 3.872015 +119.1009 0.579643 +119.1276 0.881057 +119.1498 1.414329 +119.2635 0.857872 +120.0289 0.626014 +121.0312 2.411315 +122.0343 1.228843 +123.0446 78.622768 +123.0761 2.944586 +123.0997 1.043357 +123.1213 0.602829 +123.1481 1.089729 +124.0157 2.341757 +125.0242 16.740088 +125.0564 0.672386 +130.0397 1.321586 +133.0666 0.579643 +135.0455 2.040343 +137.0229 2.1099 +142.1095 0.510086 +143.0517 4.845815 +145.0277 2.341757 +145.0647 3.524229 +147.046 4.706701 +149.0254 1.483886 +151.0026 20.704846 +151.0426 1.159286 +152.0118 0.672386 +157.0659 0.8115 +161.0581 2.967772 +164.007 0.834686 +165.0202 0.510086 +166.0258 1.9476 +167.0365 10.062601 +167.0477 0.765129 +167.0739 0.579643 +168.0591 1.507072 +169.0651 2.457686 +171.0447 3.848829 +171.077 0.9738 +172.0522 1.738929 +181.0609 0.718757 +182.067 0.533272 +182.0794 0.788314 +185.0645 1.4607 +185.5155 0.788314 +187.0778 0.996986 +189.0549 13.725945 +208.046 0.672386 +211.0827 0.626014 +213.4169 0.857872 +227.0708 0.602829 +233.3336 0.741943 +237.0491 0.927429 + +# SampleName = 5-BUTYLPYRIDINE-2-CARBOXYLIC ACID +# InChI = InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) +# InChIKey = DGMPVYSXXIOGJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000101110100101001000000000010100001001001000111101111111000000000000000000000000000 +105.0704 3.449387 +106.0644 8.446164 +107.0842 6.737589 +115.0537 9.381044 +116.059 0.934881 +117.069 12.604771 +118.0662 5.867182 +119.073 9.800129 +132.0789 6.447453 +133.0818 0.967118 +134.0956 100 +134.1319 3.932946 +134.175 0.676983 +134.2021 1.547389 +152.1071 1.482914 +162.0917 1.869761 +166.1156 0.870406 + +# SampleName = Scopoletin +# InChI = InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +# InChIKey = RODXRVNMMDRFIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06526399999984278 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0496 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000000001001100000000010110011110001010100101101111000000000000000000000000000 +114.9455 12.334802 +122.035 46.255507 +133.0273 100 +137.0585 37.885463 +148.9695 4.625551 +149.0635 6.167401 +150.0301 26.211454 +165.0557 5.066079 +178.0262 67.180617 +193.0475 44.273128 + +# SampleName = Gibberellate +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22) +# InChIKey = IXORZMNAPKEEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06242400002065551 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1343 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +199.1215 3.587444 +201.1262 5.73991 +205.1018 24.394619 +206.1088 5.470852 +209.0972 18.116592 +211.0674 3.946188 +213.1298 6.278027 +219.1128 20.358744 +221.1314 100 +225.0946 2.959641 +227.1075 64.304933 +239.1079 4.753363 +239.139 4.663677 +243.0659 2.869955 +253.1275 3.049327 +255.1373 3.856502 +262.0807 3.766816 +271.1022 2.780269 + +# SampleName = CHELIDONINE +# InChI = InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 +# InChIKey = GHKISGDRQRSCII-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001291999979002867 +# MSLevel = MS2 +# IonizedPrecursorMass = 354.1336 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000001000001001000000010110000001001110110011000100110100001111011110001000011110011110101011011111111111000000000000000000000000000 +135.0428 11.805027 +143.0527 0.71084 +149.0257 1.142422 +149.058 0.863163 +159.0444 0.736227 +161.0615 4.061945 +163.0394 5.788271 +173.0575 2.132521 +176.0658 1.802488 +187.0363 0.660066 +188.0702 2.030972 +189.0668 3.731912 +207.078 1.167809 +217.0649 5.026657 +219.0765 0.685453 +235.0664 0.609292 +237.0925 1.193196 +245.0599 0.913938 +247.0737 17.085555 +247.1157 1.040873 +263.0684 0.761615 +265.0845 2.132521 +275.0684 100 +275.1134 4.899721 +275.1511 1.472455 +275.1823 1.370906 +275.2222 1.370906 +275.2712 0.787002 +275.389 0.53313 +277.0826 1.015486 +293.0812 3.985783 +295.0785 1.091648 +295.0957 9.36786 +295.142 0.761615 +305.0781 26.834222 +305.1225 1.904037 +305.1531 0.583905 +307.0991 1.06626 +323.0874 20.309723 +323.1335 1.726326 +336.1183 7.971566 +336.1348 1.243971 +354.1308 22.264534 + +# SampleName = Capsaicin +# InChI = InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- +# InChIKey = YKPUWZUDDOIDPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.2064 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010101000000000001111000001100010001011110001110000001111011000001101011011011011011111111111000000000000000000000000000 +109.0618 0.711656 +109.0991 1.055215 +122.0312 1.595092 +122.0385 2.01227 +133.1054 0.932515 +135.041 0.687117 +135.122 1.153374 +137.0588 100 +137.0904 4 +137.1128 1.91411 +137.168 1.300613 +137.209 0.687117 +137.293 0.638037 +137.3941 0.613497 +153.1243 0.736196 +170.1554 0.711656 +182.1528 0.711656 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 +# InChIKey = RKUNBYITZUJHSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1751 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +103.0516 30.704522 +108.081 2.208202 +124.1108 100 +124.1321 2.418507 +124.1407 2.418507 +124.1614 2.523659 +140.1039 3.154574 +142.1222 17.350158 +142.1457 2.313354 + +# SampleName = 5-BUTYLPYRIDINE-2-CARBOXYLIC ACID +# InChI = InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) +# InChIKey = DGMPVYSXXIOGJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.1019 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010000000000000101110100101001000000000010100001001001000111101111111000000000000000000000000000 +104.0503 12.082262 +105.0701 11.311054 +106.0642 10.539846 +115.049 11.825193 +115.0546 29.305913 +117.0546 9.254499 +117.0624 9.768638 +117.0709 6.940874 +118.065 100 +118.0933 5.655527 +119.0697 10.282776 +119.0769 6.169666 +132.0835 5.655527 + +# SampleName = (1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol +# InChI = InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3 +# InChIKey = FRSRMZNTUGSNRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001035999957821332 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1962 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000100110010101000010110001001101110110100110011111000000011111011111111011011111111111000000000000000000000000000 +150.9557 10.231023 +181.0929 9.240924 +190.0775 12.211221 +208.092 6.930693 +218.0779 28.712871 +219.0779 13.20132 +220.0826 10.891089 +221.0961 18.151815 +224.0804 7.260726 +224.9906 9.570957 +225.0893 6.930693 +227.3752 6.60066 +231.0804 6.930693 +235.1061 14.851485 +236.0858 30.363036 +237.0929 18.811881 +238.1031 13.531353 +246.0874 6.930693 +247.0683 16.50165 +248.0848 17.161716 +249.0856 11.881188 +250.1023 11.881188 +251.1095 35.313531 +252.069 8.250825 +252.0952 11.881188 +253.1321 9.240924 +261.0861 14.851485 +262.0586 6.930693 +262.1143 8.910891 +263.1131 21.452145 +264.1248 7.590759 +265.0755 8.250825 +265.121 17.491749 +266.0973 12.871287 +267.0991 60.726073 +275.11 7.260726 +276.077 8.910891 +279.0887 22.772277 +279.1029 100 +279.1303 10.561056 +282.1222 33.0033 +289.12 9.570957 +291.0907 21.782178 +294.1193 42.90429 +294.1618 6.60066 +295.0996 48.514851 +306.0813 7.260726 +307.099 13.531353 +309.1113 12.211221 +309.1284 8.910891 +310.1185 37.623762 +320.1148 10.231023 +322.1165 6.930693 +325.1471 23.432343 +336.117 14.851485 + +# SampleName = Quinine +# InChI = InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3 +# InChIKey = LOUPRKONTZGTKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1911 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001101010011110001000001110000101110011111000000011100111101101011011111111111000000000000000000000000000 +105.0687 9.41704 +106.0638 11.659193 +108.0835 13.452915 +110.0918 22.869955 +117.0544 23.766816 +122.0901 13.004484 +134.0947 17.93722 +136.1079 13.004484 +143.0777 11.659193 +144.0825 11.210762 +154.063 17.93722 +158.0566 19.730942 +160.0746 64.125561 +168.0841 9.41704 +170.055 11.210762 +171.0653 23.318386 +172.0757 100 +173.0785 25.112108 +174.0894 14.349776 +182.0621 16.591928 +183.0675 22.421525 +184.0746 30.493274 +186.0882 29.596413 +196.0727 13.901345 +197.0718 10.762332 +202.0862 12.107623 +205.0834 13.901345 +210.0895 35.874439 +211.0898 9.865471 +234.0898 10.313901 +236.1041 10.313901 +237.105 13.004484 +250.1113 13.452915 +253.1303 9.865471 +264.1305 12.556054 + +# SampleName = Eserine +# InChI = InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) +# InChIKey = PIJVFDBKTWXHHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04708800003072611 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.1707 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010000000000000010000000000000000000000000001000000001011000010110000001001000110001101011110111111111001110000001011101111001111011011111111111000000000000000000000000000 +117.0559 1.779359 +119.0744 3.202847 +121.0663 7.117438 +131.0518 2.402135 +134.094 7.117438 +146.0592 22.953737 +147.0672 100 +147.0983 3.380783 +154.0618 3.024911 +160.0734 12.900356 +160.1105 2.402135 +161.0823 31.316726 +161.0938 5.071174 +162.0913 34.074733 +172.0773 2.313167 +173.0831 12.366548 +174.0875 3.914591 +176.1017 3.647687 + +# SampleName = Dehydroabietylamine +# InChI = InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3 +# InChIKey = JVVXZOOGOGPDRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025991999962116097 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.2529 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000110001001000100110100010000011000000001001001101111101011010111101000000000000000000000000000 +103.0489 4.140625 +105.068 2.421875 +115.0529 2.578125 +115.0595 3.671875 +116.0603 5 +117.0683 17.265625 +127.0499 3.515625 +127.0582 3.4375 +128.0626 11.796875 +129.0688 17.421875 +130.0766 3.4375 +131.0839 100 +131.119 3.046875 +131.1412 2.8125 +141.072 2.109375 +142.0799 3.046875 +143.0834 14.453125 +145.0947 3.4375 +157.1004 2.890625 +173.1309 12.265625 +185.1395 2.265625 + +# SampleName = (+/-)-Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 +# InChIKey = PFTAWBLQPZVEMU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799999947398 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.0717 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +109.0278 2.828989 +123.0437 2.479339 +125.0245 8.010172 +137.0224 6.039415 +149.034 0.667514 +151.0395 2.225048 +161.0636 1.398601 +165.0191 4.005086 +165.0438 0.635728 +167.0327 1.748252 +175.0398 1.017165 +179.0358 6.452638 +180.0389 1.048951 +187.0337 1.335029 +187.0451 0.826446 +188.0458 1.207883 +203.0678 7.247298 +205.0508 8.105531 +217.0852 1.335029 +221.0806 1.048951 +230.0549 0.921805 +245.0826 25.206612 +245.1311 1.462174 +247.0628 2.956135 +254.2385 0.699301 +271.0584 1.14431 +288.0749 1.14431 +289.0704 100 + +# SampleName = Capsaicin +# InChI = InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- +# InChIKey = YKPUWZUDDOIDPM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03027599996130448 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.2064 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010101000000000001111000001100010001011110001110000001111011000001101011011011011011111111111000000000000000000000000000 +105.0722 1.464714 +107.05 2.063915 +107.086 1.797603 +109.0653 1.797603 +122.0357 49.933422 +137.0591 100 +137.0933 4.460719 + +# SampleName = Capsaicin +# InChI = InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- +# InChIKey = YKPUWZUDDOIDPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01772400003119401 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1918 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010101000000000001111000001100010001011110001110000001111011000001101011011011011011111111111000000000000000000000000000 +168.1387 100 +168.1767 3.550439 +168.2301 0.73263 +168.2585 1.461235 +304.1906 8.62652 + +# SampleName = Yohimbinic acid +# InChI = InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25) +# InChIKey = AADVZSXPNRLYLV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01662800002577569 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1714 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000011000000001000100010110011100001010110011000001100000101111011111011000011100111111101111111111011111000000000000000000000000000 +120.1798 0.805053 +277.1669 3.579391 +295.1831 1.13946 +321.1585 1.325242 +339.171 100 + +# SampleName = Karanjin +# InChI = InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 +# InChIKey = LKPQNZRGGNOPPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0809 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000010000010001001011010001000000110000001000011100000000010010011110001010100101101111000000000000000000000000000 +105.033 4.050145 +117.033 3.375121 +144.02 4.725169 +145.0256 4.435873 +160.015 5.593057 +165.0656 12.054002 +165.074 3.471553 +166.0745 3.664417 +177.0714 3.085824 +193.0637 2.025072 +194.0733 3.182257 +205.0629 2.796528 +221.0553 24.590164 +249.055 21.215043 +250.0607 5.689489 +277.0505 100 +277.093 6.750241 +277.122 2.217936 + +# SampleName = Ginkgolide A +# InChI = InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 +# InChIKey = FPUXKXIZEIDQKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.056347999986883224 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.1347 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010000011100001000010001001000100010001001001111011000110111010010011010110101100011000000000000000000000000000 +109.3305 4.038772 +132.2706 3.71567 +135.0806 3.877221 +136.8503 3.877221 +149.0232 3.55412 +152.7737 4.846527 +156.0415 4.200323 +159.8915 3.71567 +164.0838 4.846527 +172.094 4.200323 +187.4642 4.361874 +191.1447 3.392569 +203.0998 4.684976 +205.1331 5.654281 +205.1577 6.462036 +216.1088 7.592892 +217.1318 5.654281 +217.1586 7.915994 +229.1589 11.954766 +229.1697 5.008078 +230.0676 3.55412 +230.8509 4.684976 +231.1389 3.55412 +233.1195 6.300485 +235.1339 4.523425 +235.1722 7.108239 +245.112 4.361874 +245.1514 10.662359 +245.1648 8.400646 +247.1662 5.815832 +255.1394 13.085622 +257.1487 8.562197 +260.1101 10.662359 +263.1695 6.623586 +271.1366 12.277868 +273.1457 15.670436 +275.1635 9.04685 +277.1374 5.815832 +289.1522 12.600969 +301.1393 8.239095 +307.149 15.993538 +317.1261 3.55412 +319.1074 3.392569 +326.5422 3.55412 +333.1353 20.193861 +333.1615 6.300485 +335.1333 3.877221 +335.158 7.592892 +351.1416 100 +351.1813 7.592892 +351.2297 3.231018 +354.1596 3.877221 +363.1434 12.439418 +367.6836 3.231018 +407.1306 23.58643 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 +# InChIKey = QUQPHWDTPGMPEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.053611999874192406 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.1971 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +129.0522 11.773256 +147.0603 6.686047 +263.0547 3.77907 +281.0641 8.284884 +303.0844 100 +303.1373 7.412791 +345.101 10.465116 +369.0946 11.627907 +395.1021 3.343023 +413.1185 22.093023 +431.1237 10.901163 +431.1514 5.087209 +447.131 3.633721 +449.1347 17.151163 +465.1317 13.226744 +465.1504 7.412791 +611.1975 3.924419 + +# SampleName = Psoralen +# InChI = InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H +# InChIKey = ZCCUUQDIBDJBTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0390 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010000001011010001000000010000001001010100000000010000011110001010100101001111000000000000000000000000000 +104.9912 4.724771 +115.0531 10.091743 +115.0666 1.192661 +131.0473 13.669725 +143.0476 12.752294 +159.0431 1.926606 +159.0492 1.559633 +187.0377 100 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05051600004435386 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0758 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +147.0433 19.398496 +147.0771 1.654135 +153.0172 33.609023 +153.0289 2.481203 +153.0517 2.255639 +163.0679 1.879699 +164.9479 1.804511 +194.9541 2.406015 +273.0713 100 + +# SampleName = Mangostin +# InChI = InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 +# InChIKey = GNRIZKKCNOBBMO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014551999981904373 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.1802 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000000000000001010100000000000011101000011010001001000110010000000011100010000010111011110011010110101101111000000000000000000000000000 +355.1155 100 +411.1725 18.987342 + +# SampleName = Bergamottin +# InChI = InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3 +# InChIKey = DBMJZOMNXBSRED-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1591 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000010100000010000010000001011010001001100110110101001011111000000011011011111011011110101101111000000000000000000000000000 +147.0429 2.639296 +203.0317 100 +203.0661 1.979472 +203.0804 2.492669 + +# SampleName = Dehydroabietylamine +# InChI = InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3 +# InChIKey = JVVXZOOGOGPDRZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.025991999962116097 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.2529 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000101000001100000000110001001000100110100010000011000000001001001101111101011010111101000000000000000000000000000 +109.0945 1.409147 +117.0717 3.658838 +121.1005 0.741656 +123.1203 2.002472 +129.0683 1.631644 +131.0851 29.666255 +131.1177 1.458591 +131.3421 0.642769 +133.0986 0.642769 +143.084 5.66131 +143.1115 0.543881 +145.0988 5.191595 +157.0937 2.126082 +159.1146 9.369592 +162.2098 0.519159 +171.1159 3.28801 +173.1312 100 +173.166 1.681088 +173.188 3.090235 +173.2196 1.730532 +173.2512 1.681088 +173.3699 0.840544 +173.3936 0.815822 +173.4456 0.519159 +173.5009 0.519159 +173.7818 0.642769 +173.8476 0.568603 +185.0698 0.865266 +185.1321 13.15204 +185.1559 0.642769 +185.1747 0.568603 +187.1494 3.831891 +199.1432 3.757726 +199.1601 0.964153 +213.164 1.829419 +269.2207 0.692213 +286.2506 0.889988 + +# SampleName = Strychnine +# InChI = InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 +# InChIKey = QMGVPVSNSZLJIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003943999956845801 +# MSLevel = MS2 +# IonizedPrecursorMass = 335.1754 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100010010110010010001111110001000111100001101110000111001001011000111101101011111111011111000000000000000000000000000 +335.1739 100 +335.2391 5.374593 + +# SampleName = Psoralen +# InChI = InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H +# InChIKey = ZCCUUQDIBDJBTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0390 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010000001011010001000000010000001001010100000000010000011110001010100101001111000000000000000000000000000 +102.049 1.893171 +103.0518 2.50169 +115.0544 55.780933 +131.0488 100 +131.0751 1.352265 +131.1546 1.419878 +143.0492 15.686275 +158.0355 3.313049 +159.0454 4.665314 +187.0384 23.799865 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05051600004435386 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0758 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +107.0495 5.008636 +119.0489 6.822107 +123.0383 3.713299 +123.0446 2.677029 +135.9427 2.158895 +147.0435 42.400691 +147.0966 1.813472 +153.0169 100 +153.0582 3.367876 +153.0763 2.072539 +189.0547 1.986183 +273.0744 7.340242 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0713 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +143.0499 2.374831 +157.0645 0.690122 +159.0828 1.079161 +183.0818 1.156969 +185.0609 3.700947 +227.0706 100 + +# SampleName = Bergamottin +# InChI = InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3 +# InChIKey = DBMJZOMNXBSRED-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1591 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000010100000010000010000001011010001001100110110101001011111000000011011011111011011110101101111000000000000000000000000000 +103.0572 6.097561 +119.0527 7.317073 +131.05 37.195122 +147.0437 100 +159.0459 21.036585 +203.0325 22.560976 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 +# InChIKey = QUQPHWDTPGMPEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.053611999874192406 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.1971 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +111.0105 11.478599 +153.0176 100 +153.0392 4.863813 +165.0168 4.863813 +177.0544 47.859922 +177.0799 4.863813 +179.0396 8.171206 +195.0188 3.891051 +195.0295 19.066148 +219.0191 10.700389 +219.0648 6.225681 +245.0385 17.120623 +263.0573 8.560311 +285.0787 7.782101 +303.0827 89.299611 +303.144 7.782101 +315.0923 5.252918 +327.0831 4.085603 + +# SampleName = Picrotin +# InChI = InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3 +# InChIKey = RYEFFICCPKWYML-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.023084000019935047 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0980 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000100100100000000000000000000000000000000001000000001000001010000000010000010000001010010011001000100010001001001100011000110111010110011010110101100111000000000000000000000000000 +109.0295 6.572658 +109.0649 1.776609 +110.0326 0.613448 +111.0436 6.51689 +111.0495 0.908222 +122.0325 0.693117 +123.0453 0.764818 +125.0602 1.258764 +127.0774 0.517846 +135.0494 0.764818 +135.0807 1.513703 +137.0243 15.814213 +137.0632 0.549713 +145.0712 0.661249 +161.0632 0.693117 +163.075 2.517527 +165.058 0.68515 +171.0672 2.294455 +175.1081 1.473869 +177.0914 0.541746 +177.1262 1.043658 +189.0544 1.051625 +193.124 8.365201 +203.1022 1.083493 +207.0624 3.983429 +219.107 0.732951 +221.1184 0.717017 +237.1135 11.974187 +251.0516 1.776609 +281.1024 3.847992 +309.0977 100 + +# SampleName = Scopoletin +# InChI = InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +# InChIKey = RODXRVNMMDRFIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.0350 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000000001001100000000010110011110001010100101101111000000000000000000000000000 +104.027 34.840333 +104.0622 0.572718 +104.1216 0.546685 +120.021 9.840333 +148.0164 39.396043 +148.0512 1.301631 +148.0757 0.642138 +176.0105 100 +176.05 3.10656 +176.0747 1.223533 +176.1005 0.798334 +176.1338 1.48386 +191.037 1.284276 + +# SampleName = ABIETIC ACID +# InChI = InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 +# InChIKey = RSWGJHLUYNHPMX-ONCXSQPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004199999978027336 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.2173 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010001001000100110100001001011000000000101000101011000110101100111000000000000000000000000000 +155.8653 0.681782 +267.8518 0.745204 +300.9999 1.157444 +301.0604 0.776915 +301.2159 100 + +# SampleName = Yohimbinic acid +# InChI = InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25) +# InChIKey = AADVZSXPNRLYLV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01662800002577569 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1714 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000011000000001000100010110011100001010110011000001100000101111011111011000011100111111101111111111011111000000000000000000000000000 +136.3859 1.557314 +155.0743 1.506255 +267.143 0.714833 +277.1695 21.087567 +277.2205 1.199898 +277.241 0.536125 +277.9632 0.536125 +293.1645 4.059229 +293.1879 0.587184 +293.8227 1.072249 +295.1789 9.343886 +295.241 0.714833 +321.1561 8.220577 +321.1789 0.842481 +339.1704 100 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05051600004435386 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0758 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +107.0456 4.285714 +107.0529 4.285714 +111.0083 7.55102 +119.0503 54.285714 +125.0245 4.489796 +147.0412 10 +153.0184 100 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 +# InChIKey = QUQPHWDTPGMPEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0056119999953807564 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.1825 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +100.0371 0.812274 +151.284 0.644662 +185.7203 1.005673 +246.9581 0.631769 +286.0347 0.593089 +301.0722 53.635895 +301.1213 3.197524 +301.1618 0.889634 +301.1913 0.605982 +301.2214 0.812274 +301.3064 0.605982 +301.3891 0.502837 +325.0735 0.670449 +609.181 100 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025159999950119527 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0612 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +107.013 1.496411 +119.0499 5.207024 +151.0032 25.092258 +151.0369 0.687376 +165.0192 0.646823 +177.0185 3.925544 +271.0607 100 + +# SampleName = Scopoletin +# InChI = InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +# InChIKey = RODXRVNMMDRFIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.0350 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000000001001100000000010110011110001010100101101111000000000000000000000000000 +104.0258 3.228141 +105.351 0.600753 +120.023 0.781702 +148.0168 4.95802 +176.0111 100 +176.0486 2.72872 +176.0694 1.063984 +176.0885 0.680371 +176.134 1.367979 +191.0342 49.507817 + +# SampleName = Nordihydroguaiaretic acid +# InChI = InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 +# InChIKey = HCZKYJDFEPMADG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.033184000017172366 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1445 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000000100000000000000000000110110000000011101010000000110011110011010010101101111000000000000000000000000000 +108.0233 1.754798 +109.0278 2.311007 +122.0372 14.108892 +123.0449 2.53819 +135.0476 0.548374 +177.0895 0.932237 +273.1472 1.621622 +301.1437 100 + +# SampleName = Jasmonic acid +# InChI = InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15) +# InChIKey = ZNJFBWYDHIGLCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018436000004840025 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.1183 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000100000000000000100001001000010001000101000100001001111001000100100010011001010110101100011000000000000000000000000000 +109.0654 1.359447 +123.121 0.9447 +126.9749 0.62212 +149.0987 0.714286 +152.6637 0.898618 +165.1291 8.525346 +209.0727 1.543779 +209.1175 100 + +# SampleName = Mangostin +# InChI = InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 +# InChIKey = GNRIZKKCNOBBMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06255200003124628 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.1656 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000000000000001010100000000000011101000011010001001000110010000000011100010000010111011110011010110101101111000000000000000000000000000 +127.8954 1.169337 +150.6241 1.08272 +150.6425 0.909485 +184.4282 0.866176 +199.7269 1.342573 +220.9645 1.126029 +234.3473 1.08272 +235.4774 1.385881 +329.5349 1.385881 +339.082 5.02382 +340.0953 1.862278 +351.0865 3.508012 +354.0745 1.212646 +363.1238 1.472499 +364.1304 1.169337 +365.098 3.074924 +365.1285 0.996102 +371.2929 1.126029 +377.1514 0.952793 +393.1504 0.909485 +394.1446 2.598528 +408.1451 4.850585 +409.1666 100 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0713 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +184.052 1.265156 +185.0598 85.784572 +185.093 0.966438 +185.1046 1.194869 +185.1259 1.476015 +185.1396 0.685293 +185.1859 1.4233 +194.77 0.738007 +209.065 0.738007 +212.0602 0.562291 +225.0547 3.162889 +226.9689 0.615006 +227.0705 100 + +# SampleName = Scopoletin +# InChI = InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +# InChIKey = RODXRVNMMDRFIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.0350 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000000001001100000000010110011110001010100101101111000000000000000000000000000 +104.0269 100 +104.0583 3.733693 +104.1212 1.934323 +119.0174 2.654071 +120.0144 1.169591 +120.0219 28.879892 +120.0544 1.124606 +148.0144 11.830859 +171.8806 1.48448 +176.0136 1.709402 +176.4056 0.899685 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025159999950119527 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0612 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +107.014 25.113447 +107.0503 0.581779 +108.9906 0.601171 +119.0496 63.332428 +119.083 1.931505 +119.1513 0.911453 +121.0302 0.612807 +125.0223 1.819028 +143.0489 0.597293 +145.0294 1.617345 +151.0031 100 +151.0395 3.036885 +151.0551 0.581779 +151.0828 0.911453 +151.1178 1.574681 +161.0614 0.826126 +165.0187 4.076329 +177.0179 13.086142 +185.0591 1.004538 +187.0393 1.338091 +227.0693 1.896599 +229.0486 0.643835 +253.053 0.915332 +271.0594 26.26149 + +# SampleName = Picrotin +# InChI = InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3 +# InChIKey = RYEFFICCPKWYML-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.023084000019935047 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0980 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000100100100000000000000000000000000000000001000000001000001010000000010000010000001010010011001000100010001001001100011000110111010110011010110101100111000000000000000000000000000 +105.0398 0.824237 +105.0665 0.623747 +105.278 0.60147 +107.0492 9.890844 +107.9627 0.757407 +108.021 6.215193 +109.0294 100 +109.0657 4.945422 +109.0945 0.53464 +109.127 1.024727 +109.2231 0.646024 +109.4311 0.60147 +109.4566 0.779684 +109.7728 0.556917 +110.0353 0.623747 +110.712 0.512364 +111.0454 37.380263 +111.0801 1.804411 +111.0987 0.53464 +111.1455 0.623747 +111.6279 0.512364 +112.7607 0.53464 +115.0555 0.913344 +117.0647 2.094008 +117.0737 0.623747 +119.0533 0.913344 +119.0839 1.024727 +120.0576 0.891067 +120.3424 1.514814 +121.0265 0.73513 +121.0637 1.403431 +122.0359 0.824237 +123.0453 7.217643 +125.058 0.846514 +127.0353 1.13611 +130.0412 1.782134 +133.065 1.358877 +134.0309 1.336601 +134.074 0.60147 +135.0421 1.581644 +135.0813 1.848964 +136.0568 0.512364 +137.0236 25.685008 +137.0533 0.712854 +137.0629 2.138561 +140.2391 0.60147 +143.0431 1.737581 +143.0509 6.527066 +143.6144 0.512364 +145.0636 1.447984 +146.035 1.737581 +146.0683 0.53464 +147.0445 1.737581 +147.0828 0.556917 +148.0513 3.742482 +151.0394 1.113834 +151.0722 1.782134 +156.0243 0.86879 +160.0425 0.779684 +161.0562 3.386055 +162.0677 1.358877 +163.0667 1.603921 +171.0437 0.579194 +175.1145 0.913344 +177.0897 0.690577 +188.0529 2.985075 +191.0395 1.047004 +192.0423 0.779684 +201.4456 0.80196 +207.0686 0.93562 +242.8657 1.091557 +250.4408 0.779684 +276.4801 0.60147 +279.4348 0.86879 +297.2424 0.512364 +299.5014 0.712854 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 +# InChIKey = QUQPHWDTPGMPEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0056119999953807564 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.1825 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +112.6611 0.629535 +141.0107 0.757576 +257.0853 0.789586 +301.0715 100 +301.1102 2.57149 +301.1671 1.429791 +301.1943 0.512164 +301.2288 1.227059 +301.3344 0.554844 +301.4091 0.810926 +301.439 0.501494 +301.5736 0.682885 +301.7298 0.544174 +302.0774 0.661545 +302.1283 0.618865 +325.0666 2.144686 +343.0825 0.896287 +609.1808 21.991037 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025159999950119527 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0612 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +107.0128 12.272389 +108.022 1.198132 +109.0285 1.475665 +117.0344 2.897177 +119.0496 100 +119.0798 2.958099 +119.1019 1.529818 +119.1237 0.731063 +119.1512 1.482434 +119.1861 0.507683 +121.0323 0.629527 +143.0492 2.944561 +145.0264 1.834428 +151.0026 4.508224 +157.0614 0.812293 +161.0603 1.238746 +177.0175 1.13721 +185.0583 0.534759 +187.043 2.633182 +201.0573 0.60245 + +# SampleName = Mangostin +# InChI = InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 +# InChIKey = GNRIZKKCNOBBMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06255200003124628 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.1656 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000000000000001010100000000000011101000011010001001000110010000000011100010000010111011110011010110101101111000000000000000000000000000 +170.4142 3.225806 +204.9685 1.509952 +216.5937 2.402196 +255.0303 1.509952 +307.1432 2.745367 +311.0892 2.196294 +318.0506 1.715854 +338.0893 1.784489 +339.0792 22.16884 +339.1381 1.372684 +340.1005 2.333562 +351.0846 37.542896 +351.1387 3.363075 +353.1009 2.059025 +364.1305 1.784489 +365.1031 20.590254 +366.1121 5.559369 +375.1326 2.95127 +377.1378 19.492107 +377.228 1.853123 +379.1226 3.637612 +387.1578 1.578586 +392.3915 1.715854 +393.1178 3.019904 +393.1419 3.363075 +394.1368 44.063143 +394.1909 2.059025 +395.1426 1.715854 +408.1557 1.990391 +409.164 100 + +# SampleName = Picrotoxinin +# InChI = InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3 +# InChIKey = PIMZUZSSNYHVCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01223199996047697 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0874 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000100100100000000000100000000000000010000001000000001000001000100000010000010000001011010011001000100110001001001100001000110110010110011010110101100111000000000000000000000000000 +107.0487 1.289043 +108.0196 5.850273 +109.0292 100 +109.0493 4.015865 +109.0623 3.767972 +109.086 1.933565 +109.1284 1.487357 +109.2596 1.239465 +111.0461 3.173029 +113.0906 1.090729 +117.0431 1.090729 +119.0901 3.718394 +122.0329 1.636093 +123.0465 3.272186 +133.0301 1.338622 +133.0595 1.289043 +144.3754 1.834408 +145.0666 1.73525 +147.0762 1.983143 +157.0963 1.239465 +157.8198 1.536936 +158.0447 1.189886 +158.0772 1.536936 +174.4565 1.73525 +174.6426 1.784829 +180.5305 1.636093 +182.8904 1.3882 +221.1833 1.834408 +236.5284 1.3882 +266.8935 0.991572 + +# SampleName = Mangostin +# InChI = InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 +# InChIKey = GNRIZKKCNOBBMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06255200003124628 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.1656 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000000000000001010100000000000011101000011010001001000110010000000011100010000010111011110011010110101101111000000000000000000000000000 +121.0277 3.85514 +173.0624 2.686916 +191.6873 3.504673 +235.2655 2.453271 +255.0425 3.38785 +256.0374 9.813084 +267.0266 4.78972 +268.0343 4.088785 +271.0372 2.686916 +276.3881 3.154206 +282.0166 7.359813 +283.0225 12.733645 +283.0633 3.971963 +284.0327 6.308411 +291.0507 2.686916 +295.0216 9.929907 +296.0301 5.140187 +296.0453 4.556075 +298.0732 2.570093 +305.039 2.920561 +306.0493 7.359813 +307.0301 32.943925 +308.0293 7.476636 +310.7789 2.920561 +311.0963 35.163551 +311.166 2.803738 +318.2624 3.154206 +319.0642 3.621495 +321.0365 2.686916 +321.0641 4.205607 +324.0549 3.38785 +324.0779 2.920561 +331.0603 3.271028 +333.2949 2.686916 +337.0599 3.971963 +339.0887 48.831776 +339.1285 3.38785 +340.8808 3.271028 +344.405 2.803738 +351.0853 100 +351.1386 7.242991 +351.1849 2.803738 +353.0983 2.570093 +361.1112 2.453271 +362.1108 5.023364 +375.1192 15.771028 +377.139 23.130841 +393.1402 6.308411 + +# SampleName = Cyclocytidine +# InChI = InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2 +# InChIKey = BBDAGFIXKZCXAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06816800001274714 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0823 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000000000000001000111010110100011010011111010001100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +107.0593 2.013281 +108.0424 0.727311 +109.0411 0.843259 +112.0511 1.170022 +117.0438 1.222726 +119.0568 1.054074 +120.0507 0.769474 +135.0559 3.583852 +149.0589 0.737852 +150.0669 2.13977 +151.0528 0.748393 +161.0317 0.748393 +162.0676 2.013281 +162.6615 0.505956 +173.0312 0.864341 +178.0609 100 +178.1045 3.035733 +178.1616 0.822178 +178.1838 2.677348 +178.295 0.600822 +178.4026 0.653526 +178.4404 0.811637 +178.4916 0.621904 +208.0718 1.201644 +226.0813 96.911563 + +# SampleName = Capsaicin +# InChI = InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- +# InChIKey = YKPUWZUDDOIDPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01772400003119401 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.1918 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010101000000000001111000001100010001011110001110000001111011000001101011011011011011111111111000000000000000000000000000 +168.1381 100 +168.1688 0.623241 +168.1829 2.271813 +168.2002 0.623241 +168.2593 1.025332 +168.4349 0.66345 + +# SampleName = ABIETIC ACID +# InChI = InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 +# InChIKey = RSWGJHLUYNHPMX-ONCXSQPRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004199999978027336 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.2173 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010001001000100110100001001011000000000101000101011000110101100111000000000000000000000000000 +107.7831 0.996678 +114.516 0.845666 +126.112 0.845666 +152.1633 0.634249 +175.0162 0.755059 +178.0634 1.087285 +218.333 0.785261 +218.9977 0.694654 +224.2948 0.694654 +236.7237 1.02688 +262.7433 0.906071 +277.8717 0.664452 +277.8999 1.14769 +301.1432 0.724857 +301.215 100 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0880 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +136.0611 3.052938 +148.061 52.586095 +148.0939 0.512442 +148.0975 1.011856 +148.1737 1.016198 +173.068 3.595779 +188.0914 9.849307 +198.0737 0.838147 +216.0866 100 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.069847999952799 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1667 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +138.0583 0.921731 +247.1139 3.749414 +366.14 0.843618 +368.1267 0.859241 +384.1625 100 + +# SampleName = Yohimbinic acid +# InChI = InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25) +# InChIKey = AADVZSXPNRLYLV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01662800002577569 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1714 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000011000000001000100010110011100001010110011000001100000101111011111011000011100111111101111111111011111000000000000000000000000000 +109.0675 3.875969 +116.0549 7.44186 +142.066 24.651163 +144.0745 10.542636 +144.0824 3.255814 +155.0768 20.155039 +156.0742 10.232558 +156.0842 16.27907 +166.0556 4.186047 +168.9398 5.426357 +169.0764 44.96124 +178.0846 6.046512 +182.089 6.666667 +182.0988 4.806202 +183.0973 12.868217 +184.1117 3.565891 +207.0848 3.410853 +211.1232 16.899225 +223.1203 11.317829 +237.1412 3.100775 +239.153 5.891473 +264.6776 4.651163 +265.1794 3.100775 +267.1583 8.682171 +275.1511 17.209302 +277.1715 100 +277.2179 7.751938 +291.1572 6.976744 +293.167 38.449612 +295.1797 44.96124 +305.0838 4.031008 +321.1684 7.596899 +339.1544 3.565891 + +# SampleName = Sinomenine +# InChI = InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 +# InChIKey = INYYVPJSBIVGPH-QHRIQVFBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015783999970153673 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1700 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001100000000110000101000011110001001001110110100110001111001000011111011111111011111111111111000000000000000000000000000 +137.0529 1.364629 +192.9517 1.255459 +223.0733 1.310044 +239.0711 1.80131 +251.9731 1.473799 +330.1684 100 + +# SampleName = Cycloheximide +# InChI = InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19) +# InChIKey = YPHMISFOHDHNIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1700 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000011110000010000010001011100101010100001111011000110110010110011010111111110111000000000000000000000000000 +107.0487 10.126582 +107.0859 10.632911 +109.0973 6.075949 +121.0244 5.316456 +135.1128 6.075949 +143.0825 5.56962 +145.0988 15.696203 +153.0882 8.101266 +157.0999 8.607595 +159.1105 7.088608 +159.1277 5.56962 +173.1339 22.278481 +177.1284 5.316456 +185.0897 6.329114 +187.1061 14.177215 +205.127 9.620253 +218.149 5.063291 +219.1418 11.898734 +228.1241 6.582278 +229.1218 38.734177 +236.1534 6.075949 +246.1477 100 +247.1324 41.012658 +264.1542 47.088608 +264.1964 9.113924 +265.1427 60 +282.1585 24.556962 + +# SampleName = BERGAPTEN +# InChI = InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +# InChIKey = BGEBZHIAGXMEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06526399999984278 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0496 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +115.0523 1.023827 +117.067 0.502606 +118.0419 1.303053 +131.0491 0.781832 +173.0585 2.047655 +174.0292 3.741623 +202.0251 29.31869 +202.0732 1.135517 +217.0473 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +109.0403 3.870968 +109.0641 0.539829 +110.0712 25.977617 +110.105 0.513496 +110.1684 0.513496 +111.055 2.264648 +123.0427 2.778144 +138.0657 100 +138.0978 1.843318 +138.1043 1.132324 +138.1218 1.60632 +138.1466 0.697828 +138.1747 1.909151 +195.0867 25.569454 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3 +# InChIKey = JUVIOZPCNVVQFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014423999971313606 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.1489 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +124.0556 1.30719 +139.0764 1.633987 +167.0722 1.895425 +179.072 4.248366 +189.0922 2.026144 +191.0641 5.294118 +192.077 17.51634 +193.085 3.464052 +195.0765 1.699346 +203.0618 4.248366 +213.0898 18.039216 +241.0826 6.20915 +321.1049 1.764706 +335.1292 1.372549 +367.1521 5.490196 +395.1466 100 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0880 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +109.0512 0.796359 +119.0348 6.295032 +121.0508 4.209329 +134.0703 0.739477 +135.0662 2.692454 +136.0615 20.231323 +146.0569 0.568828 +147.0633 0.720516 +148.0609 100 +148.0935 2.768297 +148.1039 0.796359 +148.111 0.853242 +148.1233 0.511945 +148.1431 0.739477 +148.1732 1.516875 +160.0605 0.644672 +161.083 2.066743 +162.0786 1.099735 +171.0662 4.22829 +172.061 1.137656 +173.0687 12.741752 +186.0746 0.511945 +188.0914 22.279105 +188.1291 0.929086 +198.0738 2.199469 +199.062 0.530906 +216.0865 12.798635 + +# SampleName = Pimaric acid +# InChI = InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22) +# InChIKey = MHVJRKBZMUDEEV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004199999978027336 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.2173 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000001100000001010001001000100110100001001011000000000101000101011000110101100111000000000000000000000000000 +119.0381 11.298482 +143.5614 2.698145 +200.3031 1.686341 +202.9024 1.686341 +278.6939 7.335582 +300.9907 3.625632 +301.2192 100 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.069847999952799 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1667 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +138.0545 5.002952 +164.0702 3.453365 +203.0906 0.72314 +221.1034 1.106848 +231.0834 1.387249 +232.0959 1.623377 +245.0967 0.516529 +247.117 20.853011 +315.1104 0.531287 +316.1354 1.239669 +341.1181 1.638135 +350.1271 0.72314 +366.1534 3.92562 +368.1278 2.125148 +369.1396 1.711924 +384.1649 100 + +# SampleName = BERGAPTEN +# InChI = InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +# InChIKey = BGEBZHIAGXMEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06526399999984278 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0496 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +100.0304 0.565806 +105.0719 0.664207 +115.0551 5.584256 +117.0723 0.811808 +118.0425 4.649446 +130.0394 0.934809 +131.0498 4.00984 +143.0495 1.279213 +145.0235 1.082411 +145.0627 1.00861 +146.0356 3.665437 +158.032 1.623616 +161.0558 1.845018 +161.065 0.615006 +173.025 0.615006 +173.0574 2.681427 +174.0295 20.221402 +174.076 0.565806 +202.0247 100 +202.0644 3.493235 +202.0851 1.426814 +202.1249 0.787208 +202.1568 1.672817 +202.202 0.590406 +202.3609 0.541205 +217.0466 23.173432 + +# SampleName = Brucine +# InChI = InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3 +# InChIKey = RRKTZKIUPZVBMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06668800000397823 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.1966 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000001000100010010110010011001111110001000111110001101110001111001001011010111111111011111111111111000000000000000000000000000 +324.1288 1.38492 +367.1784 0.527588 +395.197 100 + +# SampleName = Asiatic acid +# InChI = InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) +# InChIKey = JXSVIVRDWWRQRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.3394 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011000000000001000001000100000100000011100000001010011001100100110100001001111011000001111010111011011110101100111000000000000000000000000000 +511.3299 100 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +108.0533 7.36342 +109.038 24.465558 +110.0718 35.391924 +123.0423 100 +123.0812 4.988124 +138.0644 23.27791 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014091999986476367 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.0880 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +104.0344 2.890933 +107.0607 1.642576 +108.0461 1.379763 +117.0425 1.971091 +118.0419 3.942181 +119.0347 100 +119.0524 2.102497 +119.0647 2.890933 +119.0742 1.905388 +120.0421 3.810775 +121.0489 13.534823 +134.0621 2.036794 +135.069 2.890933 +136.0602 20.43364 +144.0554 2.431012 +145.045 2.1682 +145.0554 1.708279 +146.0569 2.102497 +148.0586 15.243101 +148.064 2.693824 +171.0593 1.31406 +172.061 7.752957 +173.0688 2.82523 + +# SampleName = Isocorydine +# InChI = InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 +# InChIKey = QELDJEKNFOQJOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015783999970153673 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1700 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000101000010110001000001110110100110011111000000011111011111111011011111111111000000000000000000000000000 +205.0612 1.235294 +236.0851 6.117647 +247.0738 4.294118 +248.0802 9.882353 +248.1219 1.235294 +249.0858 3.411765 +251.1099 7.058824 +263.9753 1.764706 +264.0739 4.588235 +265.084 4.705882 +267.0971 3.176471 +279.1011 66.588235 +279.1557 2.823529 +280.1083 6.882353 +280.1391 1.588235 +293.1238 1.529412 +296.102 13.411765 +299.1383 2 +310.1447 2.529412 +311.1261 58.764706 +311.1825 3.529412 +311.2285 1.294118 +311.2887 1.294118 +311.5378 1.411765 +342.1698 100 + +# SampleName = Camptothecin +# InChI = InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 +# InChIKey = VSJKWCGYPAHWDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.1183 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000001000000011000001000100110010100010110001111110011000110101001001111011110001000111110111110101011111111111111000000000000000000000000000 +249.0973 0.976476 +305.1279 10.164225 +320.0759 1.065246 +321.1233 0.976476 +349.1176 100 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +192.9629 7.34856 +271.0595 100 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046248000018067614 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1285 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +103.0513 4.176755 +103.0571 2.179177 +104.0488 2.905569 +104.0603 2.48184 +105.0554 6.598063 +115.0543 19.733656 +117.069 6.53753 +127.0518 1.513317 +130.0642 100 +130.0951 2.784504 +130.1012 2.118644 +130.1138 1.513317 +130.1679 1.452785 +131.0722 75.66586 +131.1094 1.694915 +131.152 1.271186 +132.0566 3.1477 +142.0642 4.903148 +143.073 31.416465 +144.0805 2.118644 +158.0583 7.748184 +159.0659 37.530266 +159.0974 1.57385 +174.0868 4.176755 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.069847999952799 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1667 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +120.045 11.309524 +138.055 88.333333 +138.0864 3.690476 +150.0507 2.380952 +164.0671 10 +164.0714 20.714286 +174.0917 5.238095 +177.0669 3.928571 +186.0682 3.452381 +188.0431 7.142857 +189.0578 2.619048 +189.0678 3.571429 +202.0876 4.52381 +203.0915 35.714286 +204.0726 23.809524 +205.0735 5.833333 +205.0828 3.928571 +217.064 2.619048 +220.0864 4.047619 +221.1051 9.52381 +229.0683 8.571429 +230.0906 2.619048 +231.0857 100 +231.1362 3.571429 +232.091 33.452381 +233.1039 16.666667 +243.101 3.095238 +245.1069 11.309524 +247.117 76.666667 +247.1592 3.452381 +248.1033 3.333333 +257.1013 6.785714 +258.0917 2.5 +268.0899 2.97619 +272.1159 3.333333 +274.1194 3.452381 +299.0804 2.97619 +300.1083 5.238095 +322.1293 5.357143 +325.0837 4.761905 +340.1392 2.738095 +341.1197 4.404762 +350.1249 27.261905 +366.1532 10.714286 +368.1337 22.380952 +369.1424 3.809524 +384.1446 2.5 +384.1755 2.5 + +# SampleName = BERGAPTEN +# InChI = InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +# InChIKey = BGEBZHIAGXMEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06526399999984278 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0496 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +100.0311 11.641359 +102.0445 13.449024 +103.0511 3.759942 +105.0347 2.892263 +115.0539 14.605929 +117.0331 9.110629 +118.041 100 +118.0748 2.892263 +118.0938 1.879971 +118.1426 1.663051 +119.0145 2.386117 +120.0173 3.109183 +127.0177 1.735358 +128.025 7.519884 +129.0314 1.735358 +131.0475 8.387563 +145.0263 17.208966 +146.034 34.707158 +146.0681 1.879971 +156.0195 8.893709 +173.02 3.326103 +174.0294 65.292842 +202.0236 11.279826 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3 +# InChIKey = JUVIOZPCNVVQFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014423999971313606 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.1489 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +105.0705 8.232932 +107.0521 7.228916 +121.0665 6.2249 +122.0671 5.02008 +123.0412 4.016064 +124.0503 11.84739 +131.0461 7.028112 +133.0338 10.240964 +133.0656 6.827309 +135.0385 4.819277 +135.0711 4.417671 +139.0747 22.48996 +147.0423 28.514056 +147.0837 10.64257 +148.0477 9.236948 +151.0743 35.140562 +152.0449 7.028112 +157.0619 8.032129 +159.0389 9.437751 +160.0438 10.240964 +161.0232 17.068273 +161.0589 18.875502 +161.0945 6.827309 +162.0648 8.634538 +165.0898 7.228916 +169.0641 6.425703 +170.074 15.863454 +171.0729 6.2249 +176.0448 6.2249 +177.0519 36.746988 +178.0548 6.2249 +178.0655 5.62249 +179.0682 17.068273 +181.0546 10.040161 +191.0668 100 +191.101 8.032129 +192.0702 16.86747 +192.0842 6.626506 +195.0802 65.662651 +197.0531 4.216867 +198.0679 24.899598 +203.067 10.843373 +213.0892 40.763052 +219.0662 4.016064 +241.0837 4.417671 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03390800003444383 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.0734 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +107.0357 0.542341 +117.021 0.499584 +132.0305 1.039674 +133.0392 19.578279 +134.0465 20.206135 +134.0789 0.645858 +158.0462 0.906902 +169.0513 0.810136 +170.0468 2.401152 +173.0335 0.627855 +186.0772 1.771047 +196.062 10.599275 +214.0731 100 + +# SampleName = Griseofulvin +# InChI = InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3 +# InChIKey = DDUHZTYCFQRHIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.058056000057149504 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0787 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001000100000010001010001001001010101010000110100000000001100001010110011011110011010110101101111000000000000000000000000000 +165.0532 46.828358 +199.9853 6.529851 +215.0106 74.067164 +285.0487 53.171642 +321.0467 17.350746 +353.0797 100 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021847999960300513 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.1521 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +110.0285 3.186023 +112.6152 2.672148 +164.1038 3.699897 +190.7071 2.774923 +202.0656 2.569373 +217.0023 6.26927 +245.0888 3.391572 +256.5906 2.980473 +284.0905 2.158273 +298.9936 3.288798 +299.0143 2.877698 +321.8736 2.363823 +367.1119 8.530319 +367.126 13.874615 +382.1523 100 + +# SampleName = Sclareol +# InChI = InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 +# InChIKey = XVULBTBTFGYVRC-HHUCQEJWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 331.2607 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000001000000010100000000000001100000001010011001000100110100000001111011000000101010101011010010101100111000000000000000000000000000 +331.2572 100 + +# SampleName = Asiatic acid +# InChI = InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) +# InChIKey = JXSVIVRDWWRQRT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0013639999565384642 +# MSLevel = MS2 +# IonizedPrecursorMass = 487.3429 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011000000000001000001000100000100000011100000001010011001100100110100001001111011000001111010111011011110101100111000000000000000000000000000 +167.8055 1.406165 +203.083 1.568415 +290.6643 1.514332 +319.3102 1.514332 +323.2178 1.406165 +369.1461 1.081666 +407.7613 3.244997 +454.7482 1.297999 +487.3408 100 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1139 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +144.0462 7.412702 +145.0516 9.1893 +216.0894 91.750051 +216.1326 3.655299 +216.175 1.255871 +216.1977 0.530937 +216.2257 0.949561 +216.2637 0.561568 +216.3209 0.633041 +216.632 0.60241 +230.9915 1.53155 +231.114 100 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0350 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +107.0524 3.43479 +108.019 0.527121 +109.0291 0.646149 +117.0324 0.850196 +120.0444 0.663153 +133.0358 0.765176 +134.036 14.113246 +135.0446 100 +135.0789 3.060704 +135.0941 0.680156 +135.1185 0.680156 +135.1532 1.496344 +135.189 0.663153 +135.219 0.527121 +135.5069 0.527121 +135.5347 0.544125 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03390800003444383 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.0734 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +106.0279 2.6225 +107.0368 3.494545 +117.0204 3.197922 +118.0282 0.777839 +119.0359 0.5245 +132.0308 8.621151 +133.0389 100 +133.0725 2.26859 +133.0872 1.18649 +133.1181 0.870772 +133.1461 1.996155 +134.0468 67.528103 +134.0796 1.795012 +134.101 1.243778 +134.1542 1.14066 +142.0405 2.305509 +144.0318 0.641621 +146.0467 1.217044 +158.047 1.86885 +160.0232 0.844038 +160.0618 1.298519 +169.051 4.544818 +170.0459 6.022839 +172.0615 0.758743 +173.0348 0.81985 +186.077 4.605925 +196.0622 14.642716 +196.1049 0.509223 +199.0507 0.529592 +214.0722 13.221983 + +# SampleName = Hydroquinidine +# InChI = InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 +# InChIKey = LJOQGZACKSYWCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.2067 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000000110001101010010110001001001111010101110011111000000011100111101111011011111111111000000000000000000000000000 +160.0741 0.884199 +184.0764 0.798631 +186.0867 1.411865 +200.1019 0.584712 +281.167 0.770108 +309.1968 2.239019 +327.2051 100 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03390800003444383 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.0734 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +105.0198 4.42035 +106.0284 28.023353 +106.0607 0.969558 +107.0359 29.644495 +107.0655 0.865304 +117.02 26.120726 +117.0507 1.214554 +118.027 1.391785 +119.0347 1.678482 +132.0314 100 +132.0648 2.606339 +132.082 1.224979 +132.1056 0.761051 +132.1376 1.600292 +133.0389 61.796289 +133.0716 0.682861 +133.1196 0.594245 +133.146 0.964345 +134.047 26.000834 +134.0782 1.115513 +142.0398 1.589867 +143.0372 1.271893 +144.031 3.83653 +146.0485 1.329233 +158.0527 0.802752 +170.0466 1.496038 +184.0634 1.636781 + +# SampleName = Cycloheximide +# InChI = InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19) +# InChIKey = YPHMISFOHDHNIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032216000022344815 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1554 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000011110000010000010001011100101010100001111011000110110010110011010111111110111000000000000000000000000000 +107.0433 1.488266 +107.0493 1.888952 +107.9295 1.831712 +108.037 1.259302 +110.0246 100 +110.0617 2.117916 +110.0864 1.831712 +111.0521 1.545507 +121.0659 6.582713 +123.0816 72.524327 +123.1131 2.862049 +123.1325 1.602748 +123.175 1.316543 +125.0967 29.021179 +125.1186 1.259302 +146.9386 1.659989 +149.0978 3.548941 +151.1137 12.535776 +151.1386 2.690326 +154.0524 4.235833 +156.107 2.804808 +161.096 1.831712 +177.1263 5.495135 +183.9951 1.373784 +187.7225 1.259302 +194.9099 2.91929 +203.0979 1.373784 +257.0358 1.545507 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1139 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +116.0517 1.270367 +117.0363 1.132284 +118.0315 0.957378 +131.0431 0.625978 +144.045 100 +144.0815 2.678818 +144.0985 1.96999 +144.1283 0.561539 +144.1576 1.344012 +145.0521 1.693823 + +# SampleName = (+)-Bicuculline +# InChI = InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3 +# InChIKey = IYGYMKDQCDOMRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03673600002684907 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.1129 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111010100000000011010011111101011111111111111000000000000000000000000000 +149.0564 0.996834 +176.0658 0.914741 +190.0832 4.796529 +249.0475 0.961651 +261.0502 0.562918 +277.0486 2.322036 +279.0637 0.844377 +289.0425 0.562918 +307.0585 19.584848 +319.0579 2.896681 +325.068 1.770846 +337.0677 2.040577 +368.1105 100 + +# SampleName = Sinomenine +# InChI = InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 +# InChIKey = INYYVPJSBIVGPH-QHRIQVFBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015783999970153673 +# MSLevel = MS2 +# IonizedPrecursorMass = 330.1700 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001100000000110000101000011110001001001110110100110001111001000011111011111111011111111111111000000000000000000000000000 +195.0771 5.174489 +207.0431 5.776173 +209.0638 7.09988 +210.0827 2.888087 +213.0847 11.672684 +223.0724 12.274368 +235.0684 8.182912 +237.0961 3.489771 +239.0658 9.386282 +241.0842 6.738869 +251.9708 2.527076 +255.0996 7.220217 +271.0901 3.850782 +330.1276 4.211793 +330.1711 100 + +# SampleName = Brucine +# InChI = InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3 +# InChIKey = RRKTZKIUPZVBMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06668800000397823 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.1966 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000001000100010010110010011001111110001000111110001101110001111001001011010111111111011111111111111000000000000000000000000000 +138.0913 1.102832 +139.0483 0.834575 +218.0841 0.774963 +244.1001 3.010432 +256.094 0.596125 +267.0816 0.625931 +272.0851 0.864382 +282.1149 0.9538 +324.1298 2.742176 +350.1342 1.4307 +367.1641 4.411326 +395.1963 100 + +# SampleName = Asiatic acid +# InChI = InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) +# InChIKey = JXSVIVRDWWRQRT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0013639999565384642 +# MSLevel = MS2 +# IonizedPrecursorMass = 487.3429 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011000000000001000001000100000100000011100000001010011001100100110100001001111011000001111010111011011110101100111000000000000000000000000000 +131.771 1.557632 +141.0088 1.112595 +198.6043 1.068091 +296.9117 1.869159 +428.298 1.112595 +487.2741 2.447708 +487.3399 100 + +# SampleName = 7-amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one +# InChI = InChI=1S/C21H18N2O4/c1-9-4-12(24)6-15(26)18(9)19-11(3)21-17(8-14(19)22)27-16-7-13(25)5-10(2)20(16)23-21/h4-8,24,26H,22H2,1-3H3 +# InChIKey = NNZHGEUZKBYASA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06694400002515977 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1340 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010001000010000000000000101000001000010000010111010001000000110000011110011100010101010111111110111110101111111111000000000000000000000000000 +363.1334 100 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05051600004435386 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0758 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +123.0407 0.735643 +124.0115 0.616991 +152.0093 1.091599 +229.07 0.688182 +241.0442 0.878026 +253.0508 0.5458 +270.0522 1.70859 +285.0738 100 + +# SampleName = Pergolide +# InChI = InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 +# InChIKey = YEHCICAEULNIGD-MZMPZRCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05416799996282862 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1890 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000001010110101101001010110001001001101100101110010011000000011000101101111101011010111101000000000000000000000000000 +154.0645 0.751829 +167.0737 0.657004 +193.087 0.758602 +208.1108 3.874289 +267.1818 0.772148 +315.1869 100 + +# SampleName = Camptothecin +# InChI = InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 +# InChIKey = VSJKWCGYPAHWDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.1183 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000001000000011000001000100110010100010110001111110011000110101001001111011110001000111110111110101011111111111111000000000000000000000000000 +195.0871 2.605459 +205.07 3.598015 +219.0932 3.598015 +220.1004 8.808933 +221.1058 5.210918 +247.0833 3.101737 +248.0946 12.034739 +249.0993 10.918114 +276.095 3.722084 +277.1287 6.699752 +303.1106 4.71464 +305.1269 100 +305.1912 5.831266 +320.082 6.699752 +349.1157 66.62531 + +# SampleName = Cyclocytidine +# InChI = InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2 +# InChIKey = BBDAGFIXKZCXAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06816800001274714 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0823 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000000000000001000111010110100011010011111010001100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +105.0428 0.800244 +107.0606 6.884704 +108.045 1.543948 +110.0227 1.857087 +112.0497 6.745531 +117.0439 1.043796 +119.059 2.026704 +122.07 1.182969 +123.0572 0.961162 +132.0551 0.652372 +133.0388 2.131083 +133.0592 1.02205 +135.0548 19.118862 +135.0928 0.574088 +145.0322 0.539295 +147.0581 1.426521 +149.057 4.24477 +150.0655 8.837472 +151.0491 0.861132 +160.0493 2.261558 +161.0303 1.883182 +161.0542 0.917671 +162.0659 8.672205 +162.0997 0.682817 +178.0606 100 +178.0995 1.870134 +178.1247 1.813595 +178.1457 1.143826 +178.1831 2.887835 +178.2326 0.782847 +178.3316 0.504501 +190.0561 1.269952 +208.0614 1.004654 +226.0825 5.388597 + +# SampleName = Dihydrocapsaicin +# InChI = InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) +# InChIKey = XJQPQKLURWNAAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01978800003143988 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.2220 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010001000000000001111000000100010001011110111110000001111011000001101011011011011011111111111000000000000000000000000000 +122.0349 3.640257 +137.059 100 +137.0831 0.642398 +137.0955 3.517895 +137.1154 1.040073 +137.1353 1.162435 +137.1661 1.193025 +172.1643 1.193025 +184.164 0.734169 + +# SampleName = Tectochrysin +# InChI = InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 +# InChIKey = IRZVHDLBAYNPCT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9883 10.103093 +104.995 6.597938 +167.0361 7.010309 +226.0714 8.247423 +254.0553 9.690722 +254.0669 5.154639 +269.0783 100 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05051600004435386 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0758 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +107.0501 1.71398 +118.0431 2.035351 +123.0409 1.339047 +123.0456 3.374397 +124.0171 1.606856 +149.0216 1.606856 +152.0077 13.015533 +153.0158 5.731119 +158.0327 1.231923 +179.0255 2.035351 +179.038 1.392608 +197.0534 2.30316 +213.0565 2.30316 +229.0823 7.873594 +241.0503 1.285485 +242.057 4.177825 +252.0385 1.499732 +253.0476 6.802357 +255.0644 1.44617 +269.0426 6.052491 +270.0492 13.926085 +270.0953 1.339047 +285.0725 100 + +# SampleName = Asiatic acid +# InChI = InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) +# InChIKey = JXSVIVRDWWRQRT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0013639999565384642 +# MSLevel = MS2 +# IonizedPrecursorMass = 487.3429 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011000000000001000001000100000100000011100000001010011001100100110100001001111011000001111010111011011110101100111000000000000000000000000000 +130.6502 2.134757 +162.7214 1.334223 +241.217 1.467645 +271.0172 1.73449 +333.1672 2.33489 +347.9084 2.134757 +370.2877 1.601067 +391.0458 1.667779 +409.306 1.667779 +421.3083 1.934623 +487.3404 100 + +# SampleName = 6-Methylflavonol +# InChI = InChI=1S/C16H12O3/c1-10-7-8-13-12(9-10)14(17)15(18)16(19-13)11-5-3-2-4-6-11/h2-9,18H,1H3 +# InChIKey = KLGALCMPMFKGDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399998390436 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0859 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000110000000000011100000000010100011110001010100101101111000000000000000000000000000 +105.0309 43.055556 +135.0461 100 +178.0721 75 +178.0846 51.388889 + +# SampleName = Isocorydine +# InChI = InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 +# InChIKey = QELDJEKNFOQJOY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015783999970153673 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.1700 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000101000010110001000001110110100110011111000000011111011111111011011111111111000000000000000000000000000 +195.0788 9.562842 +201.0659 5.737705 +202.0745 10.382514 +203.0822 10.382514 +205.0613 23.770492 +205.0751 5.737705 +206.0653 12.295082 +207.0765 41.803279 +207.0924 6.557377 +208.0888 30.054645 +209.0654 7.650273 +209.1047 14.20765 +217.0532 11.202186 +218.0545 7.923497 +218.0735 13.934426 +219.0783 32.513661 +220.0447 11.202186 +220.0786 10.928962 +221.0568 39.617486 +222.0657 16.666667 +224.0749 10.382514 +225.0883 7.650273 +231.0785 8.469945 +233.0498 6.557377 +233.0622 6.557377 +233.1053 6.557377 +234.0734 10.655738 +235.0759 55.737705 +236.0825 100 +236.12 6.010929 +237.0525 13.114754 +237.0849 37.431694 +238.0676 43.989071 +238.106 6.557377 +247.0747 95.355191 +247.0898 7.923497 +247.1093 6.284153 +248.084 45.628415 +249.0702 5.737705 +251.1039 10.10929 +253.0831 48.63388 +263.0639 8.196721 +263.0776 5.464481 +264.075 48.087432 +265.0813 80.874317 +265.1154 5.737705 +279.1051 7.377049 +281.0794 23.497268 + +# SampleName = 8-benzyl-9,10-dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline +# InChI = InChI=1S/C27H25NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,13-15,22H,10-12,16H2,1-2H3 +# InChIKey = NCGZRLGSEHVTTI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06571999995230726 +# MSLevel = MS2 +# IonizedPrecursorMass = 428.1857 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000010100000000000000001000000000001000000000000001000100000010100000001001111110001000101110000101111011111000000011010011111111011011111111111000000000000000000000000000 +119.3022 29.87013 +134.9573 27.272727 +303.0084 38.961039 +336.1269 28.571429 +427.2757 27.272727 +428.1979 29.87013 +432.5574 25.974026 +523.1654 100 +733.6779 42.857143 +733.7259 27.272727 + +# SampleName = Dihydrocapsaicin +# InChI = InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) +# InChIKey = XJQPQKLURWNAAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01978800003143988 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.2220 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010001000000000001111000000100010001011110111110000001111011000001101011011011011011111111111000000000000000000000000000 +107.0511 1.426025 +122.0352 57.456922 +122.0655 1.485443 +122.0864 1.782531 +137.0588 100 +137.0932 2.673797 +137.168 1.30719 + +# SampleName = Lagochiline +# InChI = InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3 +# InChIKey = XYPPDQHBNJURHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04974800003765267 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.2636 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000001000001000000000110000011100001000010011001100100110100000001111011000011111010111011011010101100111000000000000000000000000000 +107.0845 23.636364 +137.0972 27.272727 +149.1347 55.454545 +167.1015 24.545455 +175.1461 43.636364 +185.1151 83.636364 +185.131 33.636364 +187.1482 39.090909 +207.1356 22.727273 +207.1624 22.727273 +213.1648 35.454545 +217.1628 21.818182 +227.178 20 +227.1927 18.181818 +241.1991 28.181818 +255.2075 43.636364 +267.2105 27.272727 +273.2213 94.545455 +285.2155 78.181818 +291.2261 21.818182 +303.2261 100 +309.2367 40.909091 +321.2352 86.363636 + +# SampleName = Hydroquinidine +# InChI = InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 +# InChIKey = LJOQGZACKSYWCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.2067 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000000110001101010010110001001001111010101110011111000000011100111101111011011111111111000000000000000000000000000 +106.0669 7.118644 +108.0801 28.474576 +110.0956 15.932203 +115.0562 8.813559 +120.0776 8.474576 +124.1108 13.559322 +126.1231 7.118644 +136.1121 38.305085 +138.1263 8.813559 +143.0722 24.40678 +145.0548 11.864407 +154.0622 24.745763 +154.0699 7.79661 +155.0708 21.355932 +160.0763 55.59322 +162.0894 8.474576 +166.0675 13.559322 +167.0693 31.525424 +169.0506 19.322034 +171.0628 12.881356 +172.0751 100 +173.0792 10.169492 +174.0691 8.474576 +174.0846 11.864407 +180.0791 22.711864 +181.0875 9.152542 +182.0906 8.474576 +183.063 13.559322 +183.0748 8.813559 +184.0726 43.389831 +186.0888 83.728814 +189.0761 9.491525 +195.0872 9.152542 +196.0701 20 +198.0764 8.474576 +198.0929 25.084746 +200.1034 7.79661 +206.0856 7.457627 +208.0947 12.20339 +210.0825 13.898305 +210.0986 24.40678 +211.0823 16.949153 +212.1087 17.966102 +213.1063 8.813559 +219.0964 13.898305 +223.1046 10.508475 +224.1023 7.118644 +225.1059 8.474576 +227.1157 15.932203 +236.1243 7.457627 +237.1018 7.79661 +238.1171 11.864407 +239.1266 9.830508 +240.1303 10.847458 +251.1174 22.711864 +253.1232 18.305085 +265.1331 11.525424 +266.153 6.779661 +277.1491 6.779661 +281.1617 8.135593 +309.1991 14.237288 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025159999950119527 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0612 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +267.0265 0.514313 +268.0371 9.88054 +283.0606 100 + +# SampleName = 8-Benzylcanadine +# InChI = InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3 +# InChIKey = SKWMDAJIQZJZKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015655999959562905 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.2013 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010100000001001110110001000101110000101111011111000000011010011111111011011111111111000000000000000000000000000 +174.0578 0.538097 +176.0688 12.526905 +176.0967 0.77486 +250.0966 1.312957 +338.1384 1.743435 +430.1983 100 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0133 1.955212 +117.0344 8.783297 +149.0237 7.794324 +151.0026 9.563866 +159.0438 1.125384 +181.0667 1.822591 +183.043 1.220113 +197.0625 0.541851 +201.0539 2.334129 +224.0456 0.852563 +225.0536 4.997916 +227.0363 2.455383 +269.0451 100 + +# SampleName = Oxoglaucine +# InChI = InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3 +# InChIKey = ZYKCETVKVRJFGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.051355999971747224 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1180 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000000000001010010010001000000110000000100011100000000010011011110011010101101111111000000000000000000000000000 +306.0744 5.593348 +322.0638 1.133787 +337.0852 1.889645 +337.1071 1.058201 +352.1143 100 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +131.0479 10.233918 +141.0356 14.132554 +149.0239 60.331384 +151.0023 100 +154.0391 6.725146 +154.7646 7.407407 +159.0471 44.444444 +171.045 15.009747 +180.0574 14.230019 +181.0646 12.768031 +183.0465 21.345029 +185.026 7.11501 +196.0575 10.038986 +227.0341 10.331384 +269.0365 7.894737 + +# SampleName = N-methylcorydaldine +# InChI = InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3 +# InChIKey = BDIZBBGNYDRCCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000011000010110001000011110111100110001100000000011001011111111011111111111111000000000000000000000000000 +165.0896 29.184642 +165.1305 0.819672 +165.1601 0.603969 +179.071 0.496117 +191.0688 1.121657 +194.1179 1.445211 +204.0996 1.251079 +206.0782 0.539258 +222.1113 100 + +# SampleName = Seneciphylline +# InChI = InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3 +# InChIKey = FCEVNJIUIMLVML-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0011640000252555183 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1649 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000001000001000100000010110001100011101110001001101100010101111001111001000111110010011111011111111110011000000000000000000000000000 +103.0539 1.307561 +105.069 1.534963 +118.0665 2.274019 +120.0812 11.199545 +122.0953 3.069926 +123.0858 1.19386 +138.0903 10.460489 +151.0712 4.036384 +288.1567 2.501421 +306.1702 8.129619 +334.1626 100 + +# SampleName = Dihydrocapsaicin +# InChI = InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) +# InChIKey = XJQPQKLURWNAAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06778800002393837 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.2074 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010001000000000001111000000100010001011110111110000001111011000001101011011011011011111111111000000000000000000000000000 +141.015 0.52414 +170.1544 100 +170.192 2.673809 +170.211 1.299961 +170.2378 0.600337 +170.2757 1.687871 +306.2075 7.132467 + +# SampleName = Nordihydroguaiaretic acid +# InChI = InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 +# InChIKey = HCZKYJDFEPMADG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1445 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000000100000000000000000000110110000000011101010000000110011110011010010101101111000000000000000000000000000 +108.0221 24.522613 +109.0285 22.964824 +110.0334 1.708543 +110.3874 1.005025 +119.0351 3.768844 +121.026 1.758794 +122.0364 100 +122.0703 1.356784 +122.0841 2.01005 +122.1397 1.758794 +123.0461 12.060302 +135.0441 7.788945 +149.058 6.432161 +163.0754 1.105528 +169.5895 1.20603 +177.089 2.914573 +273.1472 1.005025 +301.143 2.211055 + +# SampleName = (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde +# InChI = InChI=1S/C22H25NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1 +# InChIKey = CLSKRRFGIZCINS-INIZCTEOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05110000000740911 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1806 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110010001000010110001000001110110100110011111000000011011011111111011111111111111000000000000000000000000000 +235.0754 1.218162 +247.0707 1.384275 +251.1022 1.827243 +262.0989 2.547065 +263.0972 1.273533 +264.1088 1.328904 +267.0933 1.218162 +267.1055 3.045404 +277.0857 1.937984 +278.0977 3.433001 +279.09 2.713178 +279.1017 5.481728 +280.1062 1.937984 +281.1152 3.37763 +281.1315 1.162791 +282.126 15.503876 +283.0975 3.543743 +292.1236 1.218162 +293.1168 10.13289 +293.1607 1.328904 +294.1223 46.06866 +295.0896 8.527132 +295.1344 5.03876 +296.1054 1.66113 +298.118 7.585825 +305.0835 1.716501 +307.0918 17.718715 +307.127 1.771872 +308.0992 3.820598 +308.1297 2.159468 +308.1477 2.214839 +309.1146 2.436323 +310.1179 27.740864 +310.1575 1.273533 +311.0915 5.370986 +311.1254 2.048726 +313.1412 27.851606 +313.1784 1.605759 +320.108 4.429679 +320.1251 4.318937 +321.1132 2.934662 +322.1214 8.084164 +323.0915 18.327796 +323.1223 3.266888 +323.1533 1.273533 +324.1231 1.66113 +324.1577 3.211517 +325.1412 27.021041 +325.1929 1.716501 +326.1135 7.918051 +334.1364 10.077519 +334.1735 1.495017 +335.1506 8.084164 +336.1195 25.138427 +336.1631 1.993355 +337.1051 1.10742 +338.1148 14.784053 +338.1569 1.605759 +341.1326 21.650055 +350.138 9.856035 +351.1307 2.214839 +351.1437 7.585825 +353.1369 100 +353.1944 6.035437 +353.2316 3.211517 +353.309 1.937984 +353.8207 1.162791 +354.1322 17.109635 +366.0986 1.495017 +366.1656 64.174972 +366.2272 2.879291 +368.1421 1.495017 +369.1528 26.578073 +369.2099 1.827243 +384.1774 35.160576 + +# SampleName = Camptothecin +# InChI = InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 +# InChIKey = VSJKWCGYPAHWDS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03099200000633573 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1037 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000001000000011000001000100110010100010110001111110011000110101001001111011110001000111110111110101011111111111111000000000000000000000000000 +167.062 1.197658 +259.1306 0.638751 +288.0947 0.851668 +303.1132 100 + +# SampleName = Cryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = XPOJSWHIKCNLEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0011639999684120994 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1649 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +149.068 7.692308 +150.0631 8.026756 +165.0886 32.77592 +190.0871 13.043478 +194.1146 12.70903 +204.1011 72.240803 +205.1087 55.518395 +222.122 7.35786 +263.1001 15.050167 +291.1031 8.026756 +339.1093 8.026756 +352.158 8.026756 +370.1586 100 + +# SampleName = Moroxydine +# InChI = InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) +# InChIKey = KJHOZAZQWVKILO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1193 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010001000000000000000001011010001110001100010010100000100101100000111110000011011000011000100001101101011110010111000000000000000000000000000 +113.0708 18.548536 +113.1023 0.672315 +113.1223 0.524959 +130.0965 10.057101 +155.0929 7.441518 +172.1188 100 + +# SampleName = N-acetylcytisine +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3 +# InChIKey = WCRIKJOQMRFVPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046248000018067614 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1285 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000000000000000000001000000001100010000110000010000011110001000010100011001110000110000000111000110100101001111011110111000000000000000000000000000 +103.0544 13.244514 +104.0503 3.761755 +105.0728 6.739812 +106.071 2.194357 +115.0541 19.905956 +116.0553 3.526646 +117.058 18.181818 +117.0891 1.880878 +120.0786 17.241379 +120.0998 1.645768 +122.0621 5.877743 +122.0868 2.978056 +130.0672 5.956113 +130.0966 1.645768 +131.0497 3.448276 +131.0634 7.99373 +132.0415 3.761755 +132.0796 20.689655 +133.0543 6.034483 +133.4502 1.724138 +134.0548 2.272727 +134.0958 2.664577 +134.1097 1.724138 +140.0433 3.918495 +142.064 12.931034 +142.0779 1.880878 +143.072 3.213166 +145.0441 3.683386 +145.0578 3.526646 +146.0594 17.398119 +146.1066 3.683386 +147.0569 2.194357 +148.0728 100 +148.1084 4.858934 +148.1281 3.134796 +148.1868 1.567398 +149.0889 2.194357 +160.0768 12.225705 +160.0978 1.724138 +162.0904 17.084639 +231.6781 1.567398 + +# SampleName = 1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline-7-carbaldehyde +# InChI = InChI=1S/C22H23NO5/c1-23-7-6-12-8-18(27-4)22(28-5)20-14-10-17(26-3)16(25-2)9-13(14)15(11-24)21(23)19(12)20/h8-11H,6-7H2,1-5H3 +# InChIKey = IXHDNZKSQDEGGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0011639999684120994 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.1649 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000110110001000001110110100110011100000001011011011111111011111111111111000000000000000000000000000 +260.0705 0.765306 +262.0846 0.637755 +263.09 0.733418 +264.1038 1.913265 +265.1041 3.571429 +279.1209 1.084184 +280.0954 1.243622 +281.1024 0.797194 +282.1059 0.892857 +283.1225 0.669643 +289.1175 0.637755 +292.0941 1.052296 +292.1324 0.765306 +293.1006 2.55102 +294.0854 1.147959 +295.0909 0.669643 +295.1272 2.487245 +296.1235 1.434949 +297.1098 0.860969 +302.0696 0.860969 +306.114 1.339286 +307.1282 2.391582 +308.1257 6.377551 +308.1487 1.211735 +309.1082 2.327806 +309.1403 0.956633 +312.1238 1.5625 +312.1432 0.637755 +318.1118 2.008929 +320.0851 1.084184 +320.126 0.669643 +321.1 2.806122 +322.1333 1.658163 +323.108 1.116071 +323.1498 12.149235 +323.1749 1.084184 +323.2025 0.98852 +324.1238 8.067602 +324.1753 0.797194 +333.134 8.035714 +334.1349 2.519133 +334.1546 1.020408 +335.1195 1.721939 +336.1181 6.345663 +337.1269 1.243622 +338.1369 5.133929 +339.1451 11.447704 +349.1277 1.913265 +350.1409 0.956633 +351.1427 33.322704 +351.1906 1.753827 +351.2165 1.211735 +352.1148 37.117347 +352.1503 2.678571 +352.1926 0.98852 +352.2198 0.797194 +352.3161 0.860969 +353.1603 9.119898 +353.2315 0.669643 +354.1658 10.299745 +354.1775 2.040816 +354.215 0.956633 +364.1527 9.757653 +364.1899 0.797194 +365.1554 5.867347 +365.1797 0.860969 +365.2162 0.797194 +366.1288 9.789541 +366.1838 0.797194 +367.1387 100 +367.2035 2.774235 +367.2352 1.339286 +367.2722 1.243622 +367.3118 1.498724 +367.36 0.669643 +367.4552 0.733418 +367.6039 0.701531 +367.7404 1.116071 +367.7712 1.27551 +368.1359 0.701531 +368.2494 0.701531 +381.1571 3.348214 +382.162 69.132653 + +# SampleName = 3-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3 +# InChIKey = GYLGASXCHFNKHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +105.032 35.602094 +106.0442 13.089005 +107.0503 23.560209 +121.0271 43.979058 +153.0686 16.230366 +169.0658 51.308901 +181.0673 15.183246 +197.0599 100 +198.0688 12.041885 +226.059 13.089005 +237.0494 20.942408 + +# SampleName = 2'-Hydroxy-a-naphthoflavone +# InChI = InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H +# InChIKey = ZKMLQDNHMSFULN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399998390436 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.0859 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +115.057 1.372427 +171.042 4.990643 +289.0835 100 + +# SampleName = 2'-Hydroxy-a-naphthoflavone +# InChI = InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H +# InChIKey = ZKMLQDNHMSFULN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0713 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +117.0341 76.07325 +117.0657 2.077965 +117.0851 0.910138 +117.1349 1.140413 +143.0496 1.003344 +167.05 4.391688 +245.0593 0.646965 +259.076 15.927408 +259.1244 0.685345 +269.055 0.619552 +287.0707 100 + +# SampleName = 3,7,4'-Trihydroxyflavone +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H +# InChIKey = OBWHQJYOOCRPST-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +105.034 41.37931 +115.0548 5.097451 +117.035 16.041979 +119.0124 15.742129 +120.0195 19.190405 +121.0278 37.931034 +123.0091 4.797601 +130.0413 5.547226 +132.0222 30.434783 +133.0287 6.746627 +135.0086 28.935532 +139.0553 3.448276 +141.0647 6.296852 +141.074 9.145427 +142.042 5.247376 +143.051 14.842579 +147.0102 16.041979 +148.0162 6.596702 +149.0251 14.992504 +156.0206 3.148426 +156.0617 5.547226 +158.0361 3.748126 +159.0445 4.647676 +161.0317 3.298351 +167.0491 58.770615 +168.062 13.793103 +169.0278 4.797601 +169.0604 23.088456 +169.07 12.893553 +170.0344 4.047976 +171.0427 17.691154 +174.9974 6.896552 +182.0382 22.338831 +183.0342 4.347826 +183.0469 7.346327 +184.0523 10.644678 +185.019 2.998501 +185.0582 13.193403 +186.0282 6.446777 +195.0447 100 +196.0533 26.536732 +197.03 3.448276 +197.0601 14.392804 +198.0309 3.748126 +199.037 12.893553 +208.054 3.148426 +210.0289 16.191904 +211.0397 95.802099 +213.0554 11.094453 +223.0386 83.058471 +223.0847 5.097451 +223.1141 3.148426 +224.048 40.329835 +226.0256 3.898051 +239.0343 69.265367 +239.0707 4.047976 +240.0465 3.748126 +241.0439 3.298351 +241.0684 2.998501 +251.037 41.529235 +252.043 12.893553 +268.0371 6.296852 +269.0442 33.433283 + +# SampleName = N-methylcorydaldine +# InChI = InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3 +# InChIKey = BDIZBBGNYDRCCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000011000010110001000011110111100110001100000000011001011111111011111111111111000000000000000000000000000 +102.045 24.906367 +103.054 88.951311 +103.0819 4.494382 +104.0626 29.962547 +105.0316 10.486891 +105.0671 47.565543 +105.0757 13.670412 +107.0491 70.786517 +117.0294 6.367041 +118.0431 31.460674 +118.0634 5.05618 +119.0491 77.715356 +120.0568 43.071161 +121.0296 5.430712 +121.0642 72.097378 +122.069 4.681648 +123.0457 4.681648 +130.064 7.303371 +131.0474 24.344569 +132.057 6.367041 +132.079 8.614232 +133.0258 9.550562 +133.0646 19.662921 +134.0703 45.318352 +135.0438 100 +135.0794 4.681648 +147.0444 3.932584 +148.0477 5.243446 +148.0731 25.093633 +149.0586 26.59176 +149.0791 3.932584 +150.0656 42.322097 +160.0741 8.2397 +163.0449 5.243446 +165.0934 10.674157 +186.0533 3.745318 +188.0671 7.116105 +206.088 3.745318 + +# SampleName = Santonin +# InChI = InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3 +# InChIKey = XJHDMGJURBVLLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029564000016080172 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.1329 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000100000000110001010111011010110101100111000000000000000000000000000 +131.0805 2.025886 +135.0787 8.722566 +145.1011 9.62296 +158.0716 2.92628 +161.0875 1.519415 +161.1008 1.294316 +172.0882 1.238042 +173.0947 100 +173.1267 2.644907 +173.135 2.082161 +173.217 1.575689 +174.1019 2.307259 +186.0999 1.575689 +191.1074 1.406866 +201.1234 9.116488 +201.1403 1.575689 +229.1171 2.476083 +247.1431 4.220597 + +# SampleName = 8-Benzylcanadine +# InChI = InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3 +# InChIKey = SKWMDAJIQZJZKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015655999959562905 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.2013 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010100000001001110110001000101110000101111011111000000011010011111111011011111111111000000000000000000000000000 +103.0545 1.937194 +105.0635 0.591354 +105.0736 0.652529 +118.0641 2.039152 +119.0486 2.079935 +120.0832 0.652529 +131.0474 1.794454 +146.0604 1.141925 +148.0524 0.836052 +149.0583 3.690865 +161.0563 1.264274 +174.0493 0.509788 +174.0591 1.2031 +176.0691 100 +176.1031 2.446982 +176.1146 1.631321 +176.1271 1.223491 +176.1442 0.591354 +176.1896 1.366232 +176.2366 0.509788 +177.0927 0.530179 +188.0668 0.632137 +189.0721 0.550571 +189.0861 0.530179 +207.0809 0.509788 +233.0955 0.530179 +234.1037 1.774062 +235.071 0.591354 +247.0659 0.836052 +248.0774 0.570962 +250.0926 1.712887 +261.0866 0.693312 +265.107 2.202284 +275.074 0.897227 +279.0872 0.509788 +289.0781 0.570962 +293.1064 1.305057 +294.1101 1.305057 +304.1046 0.774878 +307.0966 1.61093 +308.1219 1.182708 +308.1439 0.570962 +310.1434 0.67292 +322.106 1.733279 +324.1216 2.793638 +338.1353 4.608483 +400.1557 0.570962 +430.1922 0.652529 + +# SampleName = Oxoglaucine +# InChI = InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3 +# InChIKey = ZYKCETVKVRJFGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.051355999971747224 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1180 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000000000001010010010001000000110000000100011100000000010011011110011010101101111111000000000000000000000000000 +178.0642 1.928571 +206.0586 5.642857 +207.0663 4.785714 +219.0635 2.857143 +223.0606 2.928571 +231.0649 1.642857 +234.0517 3.928571 +235.0601 44 +235.0886 1.785714 +235.105 1.571429 +236.0666 7.142857 +246.0517 2.428571 +247.057 3.857143 +247.069 2.142857 +248.066 9.071429 +250.0911 1.785714 +251.053 9.928571 +259.0489 1.928571 +260.0669 3.214286 +262.0411 4.071429 +262.0533 2.214286 +262.0912 3.357143 +263.0536 19.357143 +264.0641 17.714286 +265.0725 7.571429 +266.0795 1.857143 +274.0401 4.357143 +275.0552 2.785714 +276.0648 13.071429 +277.0768 1.5 +278.0798 10.5 +279.0494 8.857143 +291.0495 5.642857 +291.0818 2 +292.059 15.642857 +292.0984 1.714286 +293.065 20.5 +293.1147 1.5 +294.0719 9 +294.0901 1.5 +304.059 6.642857 +306.0725 100 +306.1201 4.928571 +306.2252 1.714286 +307.0414 2.571429 +307.0616 1.857143 +308.0912 11.785714 +320.0403 1.642857 +320.0889 1.571429 +321.0611 5.214286 +322.066 11.928571 +336.0853 7.071429 + +# SampleName = Rauwolscine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 +# InChIKey = BLGXFZZNTVWLAY-DIRVCLHFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01869200002602156 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.2016 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +144.0805 6.939281 +212.1221 2.560925 +224.1246 3.676167 +337.194 2.271789 +355.1996 100 + +# SampleName = Cryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = XPOJSWHIKCNLEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0011639999684120994 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1649 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +105.0644 11.165049 +107.0479 11.165049 +135.0451 15.533981 +147.0456 11.165049 +150.0641 11.165049 +161.0856 10.194175 +165.0879 12.621359 +190.083 67.961165 +204.0993 100 +205.0672 13.106796 +223.0775 10.194175 +225.0864 12.621359 +252.0823 10.194175 +263.1075 11.650485 +265.0855 21.84466 +277.0864 9.708738 +306.1041 13.592233 + +# SampleName = Esculin +# InChI = InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 +# InChIKey = XHCADAYNFIFUHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008091999973203201 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0867 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011010001000100110000001001001100011000011110011110001011110101001111000000000000000000000000000 +123.0463 4.330709 +179.0324 100 +179.059 6.692913 +341.0809 5.314961 + +# SampleName = Abrine +# InChI = InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) +# InChIKey = CZCIKBSVHDNIDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000001101011000010011000001100010000111011000010000010100101000101100111111111111000000000000000000000000000 +115.0517 1.415929 +117.0547 1.887906 +118.0633 6.725664 +132.08 74.926254 +132.1129 2.772861 +132.1299 1.533923 +144.0796 11.20944 +146.0589 49.970501 +146.0898 1.356932 +170.0573 3.893805 +173.1064 3.303835 +188.069 100 +188.0947 2.418879 +188.1061 3.775811 +188.1317 1.356932 +188.193 1.297935 +219.1106 4.60177 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06630400002904935 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2905 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +150.066 0.942481 +165.0892 11.198891 +303.2038 3.395703 +455.2885 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +105.0332 38.056426 +176.9878 37.680251 +177.0213 2.257053 +177.0526 7.586207 +194.0714 2.194357 +209.0941 100 +209.1343 4.639498 +209.1533 1.880878 +209.1739 1.69279 +255.0986 18.119122 + +# SampleName = Acacetin +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 +# InChIKey = DANYIYRPLHHOCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05051600004435386 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0758 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +242.0534 2.61962 +270.0518 1.710773 +285.0736 100 + +# SampleName = 7-METHOXYISOFLAVONE +# InChI = InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3 +# InChIKey = IECSQLKWZBEUGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0859 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010000011110001010100101101111000000000000000000000000000 +151.0344 1.902174 +173.9628 1.902174 +192.9573 3.351449 +193.9554 2.355072 +210.0697 2.898551 +253.0842 100 + +# SampleName = Enoxolone +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) +# InChIKey = MPDGHEJMBKOTSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +471.346 100 + +# SampleName = Dihydroergocristine +# InChI = InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41) +# InChIKey = DEQITUUQPICUMR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05458799989810359 +# MSLevel = MS2 +# IonizedPrecursorMass = 612.3181 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +168.0812 0.5156 +253.1328 2.617663 +270.1592 19.103649 +270.2045 0.793231 +271.1578 0.528821 +322.1912 0.634585 +325.1587 0.594923 +350.1854 4.878371 +594.3046 7.522475 +612.3169 100 + +# SampleName = 4'-Methoxyflavonol +# InChI = InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3 +# InChIKey = IIBBFGMVMNZMGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9907 28.87538 +176.9843 5.6231 +186.9913 3.191489 +269.0787 100 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06630400002904935 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2905 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +103.0569 0.726635 +105.0705 1.052368 +133.0629 1.277875 +134.0753 0.526184 +135.0397 0.526184 +150.0668 6.514658 +151.0685 0.55124 +165.09 100 +165.1263 4.134302 +165.1514 1.077424 +165.1752 0.501128 +165.208 1.353044 +166.0963 0.676522 +218.1189 0.576297 +260.1605 4.334753 +260.1682 1.327988 +261.16 0.82686 +303.2046 26.058632 +303.226 0.601353 +303.254 0.927086 +303.279 0.726635 +455.2891 82.560762 + +# SampleName = Acacetin +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 +# InChIKey = DANYIYRPLHHOCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05051600004435386 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0758 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +133.0672 2.075154 +153.0191 2.523836 +241.0425 0.673023 +242.0553 16.741447 +242.0981 0.673023 +270.0505 20.7235 +270.0993 0.841279 +285.0738 100 + +# SampleName = phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone +# InChI = InChI=1S/C28H27NO5/c1-29-12-11-17-13-22(33-4)28(34-5)24-18-14-20(31-2)21(32-3)15-19(18)25(26(29)23(17)24)27(30)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3 +# InChIKey = MYSNZENUPZGNLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010360000146647508 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1962 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000110110001000001110110100110011100000001011011011111111011111111111111000000000000000000000000000 +105.0355 4.362801 +293.1039 2.525832 +323.1171 2.296211 +324.125 3.099885 +337.1137 2.296211 +338.1338 6.888634 +339.1385 11.021814 +352.1184 8.381171 +352.1609 6.888634 +353.1651 18.140069 +367.1395 78.530425 +367.1826 3.099885 +367.2145 4.247991 +380.144 9.988519 +381.1548 3.559127 +399.1642 2.985075 +409.163 6.773823 +410.1718 9.988519 +428.144 14.925373 +428.1922 2.525832 +440.1816 30.53961 +441.185 28.932262 +442.1555 14.695752 +442.1876 4.707233 +443.1701 65.556831 +443.2366 5.281286 +457.1792 12.514351 +458.194 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +103.0538 2.719547 +105.0333 100 +105.0537 2.322946 +105.1284 1.529745 +131.0486 6.402266 +149.0609 1.416431 +176.9844 4.305949 +177.0536 12.464589 +181.1012 1.133144 +194.0705 9.575071 +209.0938 27.592068 +209.1319 1.189802 + +# SampleName = Rauwolscine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 +# InChIKey = BLGXFZZNTVWLAY-DIRVCLHFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01869200002602156 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.2016 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +117.0678 2.948403 +144.08 99.262899 +163.0394 2.579853 +192.0986 3.931204 +194.1191 8.845209 +212.1259 49.140049 +224.126 29.85258 +248.1485 2.825553 +323.1732 2.579853 +337.1865 10.19656 +355.1995 100 + +# SampleName = 7-METHOXYISOFLAVONE +# InChI = InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3 +# InChIKey = IECSQLKWZBEUGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0859 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010000011110001010100101101111000000000000000000000000000 +102.0446 19.417476 +103.0535 24.595469 +108.0222 40.776699 +128.0598 8.414239 +151.0388 10.032362 +152.0596 21.359223 +153.0674 58.899676 +154.0768 34.951456 +165.0679 46.925566 +178.0744 6.796117 +181.0595 30.744337 +182.0731 8.737864 +192.0555 7.119741 +197.0917 6.796117 +209.0592 13.268608 +210.0662 100 + +# SampleName = 7-METHOXYISOFLAVONE +# InChI = InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3 +# InChIKey = IECSQLKWZBEUGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0859 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010001000011010001000000110000000000011100000000010000011110001010100101101111000000000000000000000000000 +149.9742 2.618328 +165.0679 2.618328 +166.076 4.531722 +182.067 3.423968 +197.0985 8.1571 +210.067 7.35146 +238.0602 4.733132 +253.0838 100 + +# SampleName = Camptothecin +# InChI = InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 +# InChIKey = VSJKWCGYPAHWDS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03099200000633573 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1037 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000001000000011000001000100110010100010110001111110011000110101001001111011110001000111110111110101011111111111111000000000000000000000000000 +100.9996 0.514766 +121.0301 0.528312 +123.0445 3.224059 +135.8938 0.623137 +167.061 2.817665 +218.0887 0.65023 +230.0854 2.275806 +231.1027 0.69087 +246.0757 2.289352 +247.0849 3.440802 +247.117 0.514766 +247.1405 0.636684 +257.1064 0.704416 +259.1194 3.901382 +276.0913 0.568952 +288.0891 5.78434 +303.112 100 +303.1559 1.842319 +303.2113 0.636684 +303.2298 0.826334 +303.2665 1.435925 +303.3552 0.894067 +303.3954 0.609591 +303.4247 0.785695 +303.4849 0.853427 +303.5412 0.826334 +303.6097 0.568952 +303.8643 0.65023 +303.9995 0.609591 +304.2947 0.677323 + +# SampleName = Camptothecin +# InChI = InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 +# InChIKey = VSJKWCGYPAHWDS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03099200000633573 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.1037 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010000001000000011000001000100110010100010110001111110011000110101001001111011110001000111110111110101011111111111111000000000000000000000000000 +167.0615 90.134529 +170.1092 6.053812 +180.0606 6.726457 +191.0658 5.156951 +193.0797 11.883408 +202.0567 5.156951 +203.065 25.336323 +204.0789 7.174888 +205.0688 4.70852 +217.0724 17.040359 +218.0858 15.022422 +219.0498 6.726457 +219.0923 47.309417 +219.1086 8.520179 +229.0774 29.372197 +230.0869 15.695067 +230.7411 8.295964 +231.0662 4.70852 +231.1162 7.399103 +232.0595 14.798206 +232.0823 14.125561 +232.1066 7.174888 +232.1279 5.156951 +233.0762 4.70852 +243.0929 48.430493 +244.0982 6.053812 +245.0683 69.955157 +245.1115 5.829596 +246.0687 10.762332 +246.0839 16.816143 +247.0825 42.376682 +247.1174 4.932735 +257.1044 12.107623 +258.9579 5.156951 +259.0511 14.125561 +259.0823 50.44843 +259.1167 8.96861 +260.0673 12.331839 +260.0906 29.372197 +261.1007 4.70852 +271.0943 7.399103 +273.0692 45.73991 +287.0788 47.309417 +288.0629 5.156951 +288.0894 100 +288.1369 5.381166 +303.1089 32.511211 + +# SampleName = Verapamil +# InChI = InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +# InChIKey = SGTNSNPWRIOYBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06630400002904935 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.2905 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000000001000001010000000000110000001000000100000001001110110100010011111000000001011111111111011011111111111000000000000000000000000000 +103.0535 3.476562 +104.0605 0.898437 +105.0699 12.03125 +107.0524 0.859375 +118.0406 3.125 +119.0508 1.132812 +120.0564 2.382812 +121.063 3.75 +122.0732 1.210938 +122.0997 1.757812 +131.0494 0.976562 +133.0638 11.5625 +134.0718 7.8125 +135.0437 6.25 +135.0792 5.195312 +136.0543 0.9375 +137.0566 0.9375 +138.0693 1.25 +149.0575 1.09375 +150.0667 52.734375 +150.099 1.367188 +150.1101 1.25 +151.0723 6.757812 +165.0898 100 +165.1293 2.773438 +165.149 1.054688 +165.2075 1.132812 +177.089 5.390625 +191.1051 1.445312 +202.0875 0.78125 +217.1135 1.132812 +218.1145 2.8125 +243.1382 1.484375 +245.1429 1.210938 +260.1605 7.734375 +261.1579 1.835938 +303.2063 4.882812 + +# SampleName = Hydrocinchonine +# InChI = InChI=1S/C19H24N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3 +# InChIKey = WFJNHVWTKZUUTR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06061200002704936 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1962 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000000110001100010010110001001001101010101110011011000000011100101101101011011110111111000000000000000000000000000 +279.1825 23.902439 +297.1919 100 + +# SampleName = Abrine +# InChI = InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) +# InChIKey = CZCIKBSVHDNIDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05168800001342788 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0982 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000001101011000010011000001100010000111011000010000010100101000101100111111111111000000000000000000000000000 +116.0504 36.922141 +116.0807 0.770479 +116.1504 0.567721 +129.0573 1.48013 +130.066 1.905921 +142.0653 11.273317 +173.0113 2.270884 +173.1023 0.912409 +173.1131 0.567721 +186.0557 6.082725 +198.6384 0.729927 +216.929 0.689376 +216.9994 3.000811 +217.0978 100 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018307999994249258 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0870 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +149.0514 1.449275 +165.017 1.587302 +171.1378 1.380262 +185.5242 2.00138 +209.0962 100 +209.1525 9.661836 +209.9789 1.449275 +253.113 7.660455 + +# SampleName = Santonin +# InChI = InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3 +# InChIKey = XJHDMGJURBVLLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029564000016080172 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.1329 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000000100000010000000000001001010001001000100110100001000100000000110001010111011010110101100111000000000000000000000000000 +105.0686 3.529412 +115.0542 2.941176 +117.0676 4.470588 +135.0792 34.352941 +143.0837 3.176471 +145.0993 30.941176 +155.0848 10.823529 +158.0722 16.823529 +159.079 2.941176 +160.0864 2.705882 +161.0929 5.764706 +172.0883 3.647059 +173.0955 100 +173.1268 6.235294 +174.1007 4.705882 +183.1121 3.294118 +186.1013 7.647059 +201.1248 16.941176 + +# SampleName = phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone +# InChI = InChI=1S/C28H27NO5/c1-29-12-11-17-13-22(33-4)28(34-5)24-18-14-20(31-2)21(32-3)15-19(18)25(26(29)23(17)24)27(30)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3 +# InChIKey = MYSNZENUPZGNLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010360000146647508 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1962 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000110110001000001110110100110011100000001011011011111111011111111111111000000000000000000000000000 +105.0329 61.111111 +252.0969 5.797101 +263.0868 7.004831 +264.0999 8.454106 +265.0912 12.560386 +265.112 7.729469 +266.0728 10.386473 +266.1282 4.830918 +279.0886 12.077295 +279.1219 6.763285 +280.0937 25.362319 +281.0961 11.111111 +291.0867 6.038647 +292.094 12.318841 +293.1021 31.642512 +293.1432 5.797101 +294.1067 15.942029 +295.1195 25.845411 +296.1157 7.487923 +306.1124 6.521739 +307.1094 8.937198 +307.1313 13.043478 +308.0886 42.512077 +309.1 11.111111 +320.1043 7.004831 +321.0971 13.52657 +322.1056 30.676329 +323.1082 33.574879 +324.1163 35.507246 +334.1136 14.251208 +336.1171 16.908213 +337.0942 12.318841 +338.1369 54.10628 +338.1906 5.072464 +339.1417 4.830918 +349.1306 5.555556 +350.1001 8.937198 +351.106 9.178744 +352.115 57.971014 +352.153 13.52657 +353.1494 8.21256 +354.137 7.487923 +356.1255 5.797101 +364.1356 8.695652 +365.1396 8.695652 +366.1019 5.797101 +366.1436 37.439614 +366.1709 4.830918 +367.1425 26.811594 +368.1185 6.521739 +368.1463 5.31401 +370.0984 5.555556 +378.1007 5.555556 +380.1381 6.521739 +382.1053 6.038647 +382.1372 7.004831 +383.1302 9.661836 +384.1287 14.7343 +385.1294 10.144928 +394.1431 42.995169 +395.1393 26.328502 +396.1161 5.072464 +396.1471 17.63285 +397.163 5.31401 +398.1379 7.004831 +399.1417 21.256039 +400.1448 7.971014 +409.1667 28.26087 +410.1405 20.048309 +410.1602 19.565217 +410.1887 10.386473 +411.1346 6.280193 +411.1595 7.971014 +412.1175 10.386473 +413.1102 8.454106 +414.1676 8.454106 +425.1512 5.072464 +426.1299 12.318841 +426.1585 7.004831 +427.1299 7.487923 +428.1455 100 +428.2151 6.521739 +442.1643 20.772947 +443.1705 18.115942 + +# SampleName = Dihydroergocristine +# InChI = InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41) +# InChIKey = DEQITUUQPICUMR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05458799989810359 +# MSLevel = MS2 +# IonizedPrecursorMass = 612.3181 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +194.097 0.666667 +208.074 0.6875 +210.0893 1.666667 +225.1406 2.416667 +227.119 0.770833 +237.1344 0.708333 +253.1326 17.416667 +253.1751 0.895833 +253.2002 0.541667 +270.1591 100 +270.1958 1.6875 +270.2095 1.645833 +270.2397 0.979167 +270.3106 1.270833 +270.5819 0.8125 +270.6388 0.541667 +271.1575 0.5625 +322.1905 1.166667 +325.1491 6.145833 +325.1958 0.5 +350.1843 20.854167 +350.2393 1.1875 +594.3029 8.604167 +594.3459 0.958333 +612.316 53.3125 + +# SampleName = Abrine +# InChI = InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) +# InChIKey = CZCIKBSVHDNIDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05168800001342788 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0982 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000001101011000010011000001100010000111011000010000010100101000101100111111111111000000000000000000000000000 +116.05 100 +116.0819 2.587244 +116.1264 1.504212 +116.1507 1.383875 +122.6337 1.56438 +130.067 6.558363 +142.0655 27.737665 +142.0986 1.504212 +156.9816 1.744886 +157.0811 1.323706 +186.0531 3.309266 +213.9919 1.203369 +217.0979 8.122744 + +# SampleName = Acacetin +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 +# InChIKey = DANYIYRPLHHOCZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025159999950119527 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0612 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +211.0397 0.512475 +239.0344 0.973702 +240.0442 1.100472 +268.0372 100 +268.0899 2.416723 +268.1427 0.771409 +268.1881 1.569791 +283.0604 38.37087 + +# SampleName = Moroxydine +# InChI = InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) +# InChIKey = KJHOZAZQWVKILO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000032729018 +# MSLevel = MS2 +# IonizedPrecursorMass = 172.1193 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000010001000000000000000001011010001110001100010010100000100101100000111110000011011000011000100001101101011110010111000000000000000000000000000 +112.0337 1.199166 +113.0416 1.147028 +113.0702 100 +113.1024 4.014599 +113.1201 1.876955 +113.1711 1.407716 +130.096 24.608968 +130.1183 1.251303 +155.0914 14.077164 +172.1181 17.726799 +172.1545 1.355579 + +# SampleName = Cyclocytidine +# InChI = InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2 +# InChIKey = BBDAGFIXKZCXAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020167999991826946 +# MSLevel = MS2 +# IonizedPrecursorMass = 224.0677 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000000000000001000111010110100011010011111010001100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +109.0402 8.316832 +110.0374 100 +110.0643 5.544554 +121.0383 20.19802 +122.0244 5.148515 +125.1657 5.544554 +134.0379 47.128713 +141.0163 53.069307 +148.0551 25.544554 +151.0539 9.108911 +152.0458 7.920792 +162.9932 7.722772 +164.0447 7.524752 +164.8369 5.940594 +166.0657 5.346535 +181.0616 45.544554 +205.0895 4.356436 +206.0529 4.158416 +223.0235 17.425743 +223.8435 5.742574 +224.0673 16.831683 + +# SampleName = Acacetin +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 +# InChIKey = DANYIYRPLHHOCZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025159999950119527 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0612 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +104.0237 0.677526 +106.0064 0.677526 +107.0141 38.273029 +107.0414 1.009082 +107.0846 0.533372 +116.0252 1.081159 +117.0343 9.730431 +117.0665 0.518956 +119.0342 0.547787 +120.0202 3.214646 +121.0259 0.663111 +121.9992 3.214646 +123.0106 2.248811 +130.038 0.576618 +130.0452 1.845178 +132.0226 0.937004 +141.0365 1.081159 +142.0421 0.980251 +143.0494 2.450627 +147.009 1.340637 +148.0176 5.07424 +149.9961 7.596944 +151.0042 27.3317 +151.0458 0.95142 +154.0399 1.90284 +155.0487 3.358801 +156.058 3.949834 +158.0374 4.382298 +166.04 1.282975 +167.049 10.307049 +168.0575 2.738936 +170.0399 1.571284 +171.0444 11.200807 +172.0532 10.681851 +172.0823 0.605449 +180.0569 0.591034 +182.039 1.009082 +183.0463 7.193311 +184.0518 8.995243 +186.0299 1.196483 +194.0385 0.619864 +195.0452 8.678103 +195.0577 0.547787 +196.0501 7.150065 +196.0973 0.576618 +197.0236 2.21998 +198.0309 2.191149 +199.0409 3.949834 +200.0454 5.54995 +210.0273 1.441545 +210.0506 0.533372 +211.0391 54.663399 +211.0867 1.931671 +211.1143 0.547787 +211.1719 0.735188 +212.0467 7.135649 +213.0143 0.79285 +222.0335 0.749604 +223.0427 1.90284 +224.0476 1.556869 +227.0347 2.292057 +238.9991 0.547787 +239.0347 42.684157 +239.0856 1.931671 +239.1168 0.706357 +239.1726 0.576618 +240.0423 33.011388 +240.0798 1.657777 +240.1109 0.691942 +240.1908 0.605449 +251.041 0.619864 +267.0294 22.170967 +267.0901 0.836096 +268.0374 100 +268.09 4.483206 +268.1277 0.937004 +268.1477 0.691942 +268.1876 1.182067 +268.2649 0.922589 +268.3904 0.576618 +268.4994 0.619864 +268.6822 0.562203 + +# SampleName = Sumaresinolic acid +# InChI = InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34) +# InChIKey = KLHSKTMVSOWVLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015984000015123456 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3480 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +141.0112 1.251956 +141.0194 1.173709 +190.6522 1.173709 +231.4098 1.682316 +437.4352 0.86072 +463.0034 1.212833 +471.3455 100 + +# SampleName = Podophyllotoxin +# InChI = InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3 +# InChIKey = YJGVMLPVUAXIQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05633600005694461 +# MSLevel = MS2 +# IonizedPrecursorMass = 415.1388 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010001000001000000000010000011001001000010001000100110000001001011100000000011111011110011011110101101111000000000000000000000000000 +185.0547 11.111111 +185.0637 9.126984 +219.0595 23.809524 +229.0454 51.984127 +247.0563 100 +282.0809 16.269841 +313.1045 37.301587 +336.0025 17.460317 +351.127 9.52381 +397.122 93.253968 +397.1729 9.920635 +414.1248 21.825397 +415.1348 11.507937 + +# SampleName = 9-{6-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy}-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline +# InChI = InChI=1S/C41H48N2O8/c1-42-14-12-23-18-32(45-4)33(46-5)21-27(23)29(42)16-25-10-11-31(44-3)41(50-9)39(25)51-35-20-26-17-30-37-24(13-15-43(30)2)19-36(48-7)40(49-8)38(37)28(26)22-34(35)47-6/h10-11,18-22,29-30H,12-17H2,1-9H3 +# InChIKey = UNAWQKTWGFQKSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05750399998305511 +# MSLevel = MS2 +# IonizedPrecursorMass = 697.3484 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110010001000010110001000001110110101110011111000000011011111111111011011111111111000000000000000000000000000 +697.3478 100 + +# SampleName = Esculin +# InChI = InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 +# InChIKey = XHCADAYNFIFUHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008091999973203201 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0867 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011010001000100110000001001001100011000011110011110001011110101001111000000000000000000000000000 +105.0338 8.1571 +123.0431 93.655589 +133.0281 80.664653 +135.043 7.250755 +151.0383 23.26284 +179.034 100 + +# SampleName = Dihydroergocristine +# InChI = InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41) +# InChIKey = DEQITUUQPICUMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00658800001929194 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.3035 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +109.0932 1.062802 +114.0556 22.705314 +115.0376 3.059581 +116.968 0.740741 +118.3821 0.676329 +123.6085 0.676329 +149.6264 0.805153 +152.0619 0.805153 +174.0573 1.384863 +199.1267 2.57649 +226.0885 5.185185 +239.8717 0.805153 +243.1072 1.5781 +250.0929 1.127214 +250.1396 2.222222 +251.1157 1.320451 +261.1218 14.750403 +265.6054 1.610306 +268.1448 2.673108 +296.7839 0.933977 +313.1462 1.095008 +314.1858 0.837359 +322.1928 1.5781 +334.2077 0.837359 +341.152 2.801932 +346.1857 2.222222 +347.1854 0.676329 +348.1683 0.99839 +360.1856 0.837359 +365.1903 1.417069 +366.1828 2.769726 +424.2159 0.933977 +451.2497 21.73913 +451.3091 1.15942 +478.2063 0.869565 +495.2393 24.89533 +495.3096 1.867955 +527.9711 1.223833 +538.1805 0.772947 +566.3213 3.059581 +566.345 0.708535 +567.3103 2.73752 +596.9684 0.805153 +610.2389 0.644122 +610.3012 100 + +# SampleName = 5,7-DIHYDROXYFLAVANONE +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 +# InChIKey = URFCJEUYXNAHFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0809 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +103.0531 2.272727 +131.0478 13.528139 +153.0166 32.034632 +176.9873 2.489177 +178.9837 2.597403 +257.0794 100 + +# SampleName = Dihydroergocristine +# InChI = InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41) +# InChIKey = DEQITUUQPICUMR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05458799989810359 +# MSLevel = MS2 +# IonizedPrecursorMass = 612.3181 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +222.1115 0.992894 +223.1211 0.574321 +225.1369 11.671372 +225.1778 0.574321 +227.1169 1.216782 +235.1179 1.138908 +237.1364 0.739803 +238.1106 1.197313 +243.1131 2.725591 +253.1316 22.495863 +253.1994 0.545118 +270.1585 100 +270.2073 2.599046 +270.2366 0.681398 +270.3082 1.294656 +270.5077 0.564587 +271.1637 0.759272 +294.188 0.515916 +322.1888 4.448554 +325.1474 2.384892 +350.1849 5.675071 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1193 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +109.0526 0.981423 +119.035 7.886435 +136.0612 100 +136.0942 3.014371 +136.1166 1.822643 +136.143 0.876271 +136.1683 1.647389 +148.0611 7.886435 +159.0668 1.752541 +175.0958 0.946372 +185.0807 3.049422 +202.1031 2.348405 +202.1154 1.331931 +220.119 1.121626 + +# SampleName = alpha-Codeimethine +# InChI = InChI=1S/C19H23NO3/c1-20(2)11-10-19-13-6-4-12-5-9-15(22-3)17(16(12)19)23-18(19)14(21)8-7-13/h4-9,13-14,18,21H,10-11H2,1-3H3 +# InChIKey = ZOCTZZQDDXGIRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1751 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010100000010110000101001001110001000001110110100010001100000000011101011111111011011111111111000000000000000000000000000 +115.0522 3.790614 +141.0696 7.581227 +153.0729 4.33213 +155.0813 12.99639 +156.0554 3.790614 +159.0726 3.971119 +161.0567 22.382671 +165.0694 18.050542 +171.0768 4.693141 +174.0657 8.844765 +181.0617 9.927798 +183.0784 34.65704 +185.0543 6.137184 +187.0677 7.581227 +187.0793 11.01083 +187.1062 7.400722 +191.0817 6.31769 +193.0661 16.245487 +194.0711 5.054152 +195.0753 4.33213 +197.0932 5.956679 +199.0739 42.779783 +200.0821 8.122744 +209.0663 4.33213 +209.0946 10.649819 +211.0966 3.790614 +213.0927 18.050542 +215.1074 100 +215.1576 5.054152 +219.0831 4.512635 +220.0858 3.790614 +223.1171 3.971119 +225.0888 31.768953 +236.0723 3.610108 +237.0876 13.718412 +239.0951 3.971119 +241.0833 19.855596 +241.1232 5.776173 +243.1013 56.31769 +251.0995 9.566787 +269.1116 9.205776 +314.1724 36.642599 + +# SampleName = Enoxolone +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) +# InChIKey = MPDGHEJMBKOTSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014048000025468355 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3469 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +471.3443 100 + +# SampleName = 11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one +# InChI = InChI=1S/C23H25BrN2O3/c1-23(2)11-15-19(16(27)12-23)22(26-14-8-6-5-7-13(14)25-15)20-17(28-3)9-10-18(29-4)21(20)24/h5-10,22,25-26H,11-12H2,1-4H3 +# InChIKey = AHTIKTYAZWVOGR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06924000001617969 +# MSLevel = MS2 +# IonizedPrecursorMass = 457.1122 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000100000010000000000000000001100010011000000010001000000011100110000001000101000101010011010001110100001110011110011011010001111110111110111111111111000000000000000000000000000 +185.0727 0.563212 +241.1312 100 +241.1778 3.630917 +241.2016 1.437987 +241.2423 0.718993 +241.2745 1.41402 +242.1364 0.814859 +457.1083 18.573996 + +# SampleName = 5,7-DIHYDROXYFLAVANONE +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 +# InChIKey = URFCJEUYXNAHFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0809 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +103.0546 13.670886 +107.0503 3.291139 +131.0486 45.56962 +151.0386 3.924051 +153.0157 100 +153.0435 4.050633 +153.0578 2.531646 +173.0565 5.949367 +177.989 2.531646 +179.0302 4.43038 +257.0771 16.455696 + +# SampleName = 9-{6-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy}-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline +# InChI = InChI=1S/C41H48N2O8/c1-42-14-12-23-18-32(45-4)33(46-5)21-27(23)29(42)16-25-10-11-31(44-3)41(50-9)39(25)51-35-20-26-17-30-37-24(13-15-43(30)2)19-36(48-7)40(49-8)38(37)28(26)22-34(35)47-6/h10-11,18-22,29-30H,12-17H2,1-9H3 +# InChIKey = UNAWQKTWGFQKSW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05750399998305511 +# MSLevel = MS2 +# IonizedPrecursorMass = 697.3484 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110010001000010110001000001110110101110011111000000011011111111111011011111111111000000000000000000000000000 +697.3457 100 + +# SampleName = Rauwolscine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 +# InChIKey = BLGXFZZNTVWLAY-DIRVCLHFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01869200002602156 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.2016 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +105.0654 0.976725 +106.0615 1.537822 +108.0827 2.182045 +111.0453 0.581879 +115.0513 3.034081 +117.0347 0.955943 +117.0694 13.113051 +119.0489 0.665004 +119.0808 0.540316 +122.0952 0.519534 +123.0842 0.665004 +127.0533 6.753948 +128.0496 0.789692 +128.0571 0.60266 +130.0628 2.348296 +131.0729 1.95345 +132.0785 1.288446 +134.0947 6.504572 +135.0447 0.665004 +139.0687 0.519534 +139.575 0.519534 +142.0626 0.665004 +143.0719 8.603491 +144.0801 100 +144.1164 4.07315 +144.1475 1.558603 +144.1675 1.080632 +144.1913 1.620948 +144.24 0.561097 +145.0289 0.935162 +145.0656 0.581879 +146.1037 0.540316 +147.1044 1.163757 +150.0927 0.540316 +152.1065 1.018288 +154.0594 0.810474 +156.0795 0.540316 +158.0947 3.823774 +162.09 3.512053 +164.1032 1.080632 +167.0753 0.581879 +168.0757 1.704073 +170.0964 0.831255 +174.089 1.163757 +180.1005 2.763924 +181.0804 0.561097 +181.0939 0.644223 +192.101 4.613466 +194.094 0.935162 +194.117 4.634248 +194.1423 0.581879 +205.0928 0.60266 +206.0916 0.727348 +206.114 1.20532 +207.1088 0.623441 +208.1088 1.454697 +209.119 1.246883 +212.1259 1.371571 +220.115 0.540316 +224.127 1.932668 +231.0935 0.810474 +234.1264 0.685786 +245.1202 0.831255 +248.1458 1.95345 +260.1357 0.727348 +278.1498 0.872818 + +# SampleName = Esculin +# InChI = InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 +# InChIKey = XHCADAYNFIFUHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05609200002254511 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.0721 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011010001000100110000001001001100011000011110011110001011110101001111000000000000000000000000000 +133.0292 0.523013 +177.0184 84.485546 +177.0561 3.07151 +177.0816 1.531 +177.1148 0.684671 +177.1428 1.1221 +339.0716 100 + +# SampleName = Tuberostemonine +# InChI = InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3 +# InChIKey = GYOGHROCTSEKDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06546399998796915 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.2483 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000010001000000000000000010100000000011000110001001001101100101111000111001000111011010011111011111111110111000000000000000000000000000 +376.2444 100 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1193 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +109.0491 6.564885 +119.0342 100 +119.045 3.206107 +119.0693 3.206107 +121.0504 5.19084 +136.0601 34.656489 + +# SampleName = 5,7-DIHYDROXYFLAVANONE +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 +# InChIKey = URFCJEUYXNAHFI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0809 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +103.0543 100 +131.0513 12.030075 +153.0162 61.278195 + +# SampleName = 5,7-DIHYDROXYFLAVANONE +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 +# InChIKey = URFCJEUYXNAHFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +151.0037 0.918313 +171.0446 0.514982 +211.0757 0.508923 +213.0554 1.226436 +255.0662 100 + +# SampleName = Esculin +# InChI = InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 +# InChIKey = XHCADAYNFIFUHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05609200002254511 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.0721 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011010001000100110000001001001100011000011110011110001011110101001111000000000000000000000000000 +104.0263 2.286612 +105.0342 12.806191 +107.0148 1.05894 +120.0182 0.686565 +121.0278 0.837843 +133.0293 25.973119 +133.0666 0.971665 +148.0153 2.228428 +149.0232 3.205911 +176.0098 3.275732 +177.0186 100 +177.0573 2.897539 +177.0845 0.971665 +177.1095 0.587653 +177.143 1.489498 + +# SampleName = 11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one +# InChI = InChI=1S/C23H25BrN2O3/c1-23(2)11-15-19(16(27)12-23)22(26-14-8-6-5-7-13(14)25-15)20-17(28-3)9-10-18(29-4)21(20)24/h5-10,22,25-26H,11-12H2,1-4H3 +# InChIKey = AHTIKTYAZWVOGR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021240000023681205 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0976 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000100000010000000000000000001100010011000000010001000000011100110000001000101000101010011010001110100001110011110011011010001111110111110111111111111000000000000000000000000000 +390.0286 0.529053 +405.0603 1.219512 +407.0444 0.511119 +437.0855 7.05703 +455.0966 100 + +# SampleName = Enoxolone +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) +# InChIKey = MPDGHEJMBKOTSU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +267.5626 2.730375 +278.7622 3.754266 +297.2305 3.640501 +303.8019 3.185438 +336.3541 4.209329 +355.2569 13.31058 +409.2902 3.071672 +425.3361 19.340159 +442.2767 3.640501 +443.0735 2.275313 +457.0196 3.754266 +469.3301 100 + +# SampleName = 5,7-DIHYDROXYFLAVANONE +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 +# InChIKey = URFCJEUYXNAHFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +107.0137 7.051205 +108.0229 0.544067 +123.0096 0.842582 +125.0241 1.056838 +133.0282 0.529623 +136.0155 1.222947 +141.0694 0.796842 +145.0649 7.263054 +151.0026 15.828499 +164.0101 3.307735 +169.066 3.801247 +171.0436 6.194179 +172.0523 1.795903 +177.0181 0.702954 +183.0803 1.444426 +185.06 2.260526 +187.0751 5.094008 +193.0674 0.580178 +211.0745 5.589928 +213.0554 20.055851 +213.093 1.126652 +227.0707 1.836828 +255.0657 100 + +# SampleName = 11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one +# InChI = InChI=1S/C23H25BrN2O3/c1-23(2)11-15-19(16(27)12-23)22(26-14-8-6-5-7-13(14)25-15)20-17(28-3)9-10-18(29-4)21(20)24/h5-10,22,25-26H,11-12H2,1-4H3 +# InChIKey = AHTIKTYAZWVOGR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021240000023681205 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0976 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000100000010000000000000000001100010011000000010001000000011100110000001000101000101010011010001110100001110011110011011010001111110111110111111111111000000000000000000000000000 +131.0611 9.421365 +150.9973 0.642928 +171.0951 1.186944 +193.9259 0.642928 +220.9608 0.74184 +221.1097 0.964392 +226.1102 0.890208 +230.0184 1.063304 +239.1194 8.852621 +239.1411 1.11276 +253.9561 0.544016 +309.0057 0.6182 +311.1117 1.434224 +313.1087 0.667656 +313.1401 1.038576 +323.9931 0.717112 +327.103 0.791296 +327.1316 0.939664 +328.1247 1.879327 +342.012 1.137488 +342.1321 2.052423 +343.1393 2.818991 +357.1602 0.964392 +366.6743 0.544016 +375.0468 2.250247 +381.0259 1.458952 +390.0368 5.90999 +405.0604 12.957468 +405.1082 0.642928 +407.0373 4.574679 +408.0432 5.069238 +409.0507 0.791296 +422.0628 6.429278 +423.0692 6.824926 +423.1741 0.667656 +437.0848 70.746785 +437.2067 1.063304 +437.2708 0.667656 +437.3251 0.74184 +437.3855 0.86548 +437.6047 0.717112 +437.7203 0.6182 +438.0212 0.791296 +438.1002 0.74184 +438.1565 0.593472 +438.2171 0.642928 +438.3262 0.840752 +440.0687 5.341246 +440.1408 0.544016 +455.096 100 + +# SampleName = 4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dienyl 4-hydroxybenzoate +# InChI = InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3 +# InChIKey = JDZBITULCWBIMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03343999998151048 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.2071 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000000000001100000001010000001000110110100001001111011000000111011011011010110101101111000000000000000000000000000 +137.0237 3.427427 +357.2059 100 + +# SampleName = 5,7-DIHYDROXYFLAVANONE +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 +# InChIKey = URFCJEUYXNAHFI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +101.0389 34.053738 +101.0657 0.613318 +101.0702 0.700935 +101.0896 0.759346 +103.0548 17.640187 +103.1635 1.693925 +105.0337 1.226636 +105.0396 0.73014 +106.2647 0.613318 +107.0141 100 +107.0458 2.540888 +107.1102 0.876168 +108.021 37.266355 +108.05 0.700935 +108.0573 0.700935 +108.3736 0.613318 +109.0288 5.023364 +115.0553 11.185748 +117.0345 13.785047 +117.0696 7.009346 +119.0126 2.278037 +120.0217 4.935748 +120.3256 0.613318 +121.0308 0.876168 +122.0002 7.330607 +123.0073 8.966121 +125.0206 3.329439 +126.051 1.022196 +127.0565 8.323598 +127.0873 0.846963 +129.0325 1.518692 +129.0701 2.978972 +129.9282 0.613318 +130.0435 10.455607 +131.0473 1.752336 +133.0328 1.577103 +136.0167 9.608645 +139.0543 4.264019 +141.0701 21.40771 +141.105 1.255841 +143.0491 12.587617 +145.0651 53.446262 +145.0996 2.39486 +145.1198 0.759346 +145.148 0.817757 +145.1775 0.788551 +145.3385 0.671729 +151.003 22.809579 +151.0469 0.934579 +151.0687 0.788551 +151.1167 0.613318 +154.0379 0.700935 +155.0886 1.781542 +157.0676 3.533879 +162.9991 2.716121 +163.0151 0.992991 +164.0106 4.380841 +167.0459 2.482477 +168.0622 0.846963 +169.0649 11.068925 +171.0442 69.01285 +171.0803 1.314252 +171.0932 0.759346 +171.1056 1.343458 +171.1281 0.817757 +171.166 0.905374 +171.5362 0.642523 +172.051 4.264019 +172.0594 2.482477 +177.0246 1.781542 +183.0866 2.774533 +184.0556 1.314252 +185.0593 38.346963 +185.0979 1.109813 +187.0777 3.533879 +187.4395 1.080607 +193.0589 2.219626 +195.0573 0.817757 +195.9132 0.817757 +196.0578 0.613318 +199.0417 0.73014 +209.062 2.161215 +211.0732 2.336449 +213.0564 10.280374 +215.0401 0.700935 +218.541 0.73014 +219.8622 0.992991 +221.8931 0.671729 +224.3573 0.817757 +226.0575 0.788551 +227.0699 1.547897 +255.0618 2.65771 + +# SampleName = 11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one +# InChI = InChI=1S/C23H25BrN2O3/c1-23(2)11-15-19(16(27)12-23)22(26-14-8-6-5-7-13(14)25-15)20-17(28-3)9-10-18(29-4)21(20)24/h5-10,22,25-26H,11-12H2,1-4H3 +# InChIKey = AHTIKTYAZWVOGR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.021240000023681205 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.0976 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000100000010000000000000000001100010011000000010001000000011100110000001000101000101010011010001110100001110011110011011010001111110111110111111111111000000000000000000000000000 +130.0512 7.274827 +131.0595 100 +138.4694 3.002309 +171.0932 4.272517 +197.1095 6.581986 +223.0865 4.157044 +225.1041 4.387991 +239.12 53.810624 +284.1115 2.771363 +285.1045 3.233256 +310.1243 2.309469 +313.0953 4.272517 +318.9893 4.272517 +327.1002 4.503464 +328.108 4.157044 +343.1407 2.771363 +347.859 3.579677 +352.9897 2.309469 +375.0142 9.237875 +390.0262 6.120092 +392.0207 3.34873 +407.04 12.124711 +408.0471 2.540416 +409.0515 10.508083 +440.0777 2.771363 + +# SampleName = Anisomycin +# InChI = InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3 +# InChIKey = YKJYKKNCCRKFSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001001000000110000000101011100100010000001110000000111001111011000011110011010111111111111111111000000000000000000000000000 +114.9436 0.764818 +121.0645 49.658563 +121.0919 1.693526 +121.1058 0.573614 +121.1671 0.682874 +144.0597 0.737503 +145.065 3.004644 +147.0774 2.676864 +149.0952 0.628244 +150.0906 2.868069 +159.0781 4.233816 +159.0843 1.693526 +161.0939 1.802786 +163.0706 0.600929 +163.0938 0.710188 +171.0818 0.819448 +173.9651 0.573614 +176.1075 0.655559 +177.0903 0.764818 +188.1042 15.487572 +188.1333 0.628244 +189.0884 2.10325 +206.1156 49.194209 +206.1584 2.048621 +206.2518 0.628244 +224.1227 2.239825 +224.1525 0.573614 +266.1365 100 + +# SampleName = Dihydroergocristine +# InChI = InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41) +# InChIKey = DEQITUUQPICUMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00658800001929194 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.3035 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +121.0453 10.324484 +122.0642 11.20944 +124.0771 5.899705 +130.4737 7.669617 +131.0528 6.19469 +139.0506 10.029499 +152.0589 10.914454 +154.0675 7.374631 +157.0568 12.684366 +160.6675 9.439528 +166.0599 6.19469 +174.0476 9.734513 +174.0604 6.19469 +182.0898 24.188791 +182.1208 10.029499 +194.0943 8.259587 +197.1074 24.778761 +199.1268 72.861357 +215.1211 6.489676 +222.1053 7.079646 +223.1274 8.849558 +224.1239 10.619469 +225.1241 6.19469 +226.0817 17.40413 +226.1094 46.312684 +226.4783 7.669617 +243.1121 38.053097 +248.0534 6.19469 +250.1099 5.899705 +250.1347 22.418879 +251.1134 36.578171 +261.1228 63.716814 +261.1486 9.144543 +268.1464 84.955752 +269.1738 6.489676 +300.8242 5.899705 +314.1905 12.979351 +322.1908 87.020649 +322.2358 6.19469 +322.2604 6.19469 +333.2019 58.702065 +334.1984 9.144543 +334.6101 13.274336 +338.1899 15.044248 +346.1812 65.781711 +347.1994 24.778761 +348.1618 15.929204 +359.1803 49.557522 +360.1897 22.123894 +365.2049 7.079646 +366.1821 8.554572 +367.6311 7.669617 +370.8627 6.489676 +382.1962 26.253687 +414.1833 11.504425 +424.2374 8.259587 +425.1244 10.324484 +449.2512 7.374631 +451.2469 100 +451.286 12.389381 +495.2285 12.094395 +566.2948 13.274336 +566.3299 8.554572 +610.3038 6.19469 + +# SampleName = Ajmaline +# InChI = InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3 +# InChIKey = CJDRUOGAGYHKKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.2067 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000100010100001111001110010001001011101001001110001111010001010100111100111010011111111111000000000000000000000000000 +158.0948 0.735362 +194.0955 0.588289 +327.2051 100 + +# SampleName = Colchicine +# InChI = InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) +# InChIKey = IAKHMKGGTNLKSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036479999948824116 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.1755 +# NumPeaks = 108 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000101000000000010111000001010001001011110001110000001100000100000111011011011010111111111111000000000000000000000000000 +138.0489 0.771812 +160.05 0.872483 +181.0589 0.838926 +190.0805 0.704698 +203.0963 0.805369 +206.0746 0.771812 +219.0932 0.738255 +219.112 1.208054 +222.1042 1.275168 +226.0977 1.073826 +234.1063 1.241611 +235.0716 0.973154 +239.0994 0.805369 +242.0887 1.208054 +247.122 0.90604 +250.0952 1.979866 +251.0736 0.872483 +251.1095 1.14094 +262.0502 0.872483 +263.1152 0.771812 +265.0937 2.751678 +266.094 2.449664 +266.1149 2.483221 +267.0903 1.711409 +267.1034 1.409396 +268.106 1.778523 +270.0827 1.208054 +271.0985 0.872483 +273.1194 0.704698 +277.1156 1.375839 +278.0959 2.751678 +279.0627 0.939597 +279.1003 1.610738 +280.0825 0.973154 +281.1157 4.630872 +282.1233 12.885906 +282.1625 0.838926 +283.0923 1.006711 +283.1131 0.939597 +283.1312 1.577181 +284.1064 1.644295 +284.1267 1.275168 +285.1112 4.362416 +285.1396 1.275168 +286.1112 0.838926 +287.0801 1.946309 +292.0964 2.61745 +292.1209 1.208054 +294.0873 2.04698 +294.1056 0.671141 +295.0798 1.073826 +295.1048 4.42953 +295.1293 0.973154 +296.0928 1.677852 +297.123 1.107383 +298.1371 6.107383 +299.1237 1.644295 +300.0683 0.771812 +300.1 0.872483 +300.1182 0.973154 +302.1104 2.114094 +302.1399 0.738255 +308.1145 3.758389 +308.1622 0.90604 +309.1091 6.912752 +310.1177 18.993289 +310.1644 1.308725 +310.1759 0.771812 +311.0996 4.261745 +311.1241 1.409396 +312.1397 1.174497 +313.1036 2.852349 +313.1244 2.248322 +313.1386 3.758389 +315.1266 0.704698 +315.1387 1.510067 +316.1459 4.798658 +323.1512 1.040268 +324.1062 0.738255 +325.131 3.154362 +326.119 4.261745 +326.1367 13.691275 +326.1689 1.409396 +327.129 0.872483 +328.1145 0.771812 +329.1343 1.879195 +330.1354 1.577181 +330.1563 1.711409 +339.1434 1.879195 +340.149 7.785235 +341.138 18.389262 +341.19 1.040268 +342.135 1.711409 +343.1389 3.52349 +350.1276 1.543624 +350.1558 0.805369 +352.1144 2.013423 +354.1778 0.738255 +357.1468 0.872483 +358.163 34.731544 +358.2223 1.711409 +358.2566 1.073826 +367.1364 3.221477 +368.1486 3.724832 +382.1608 13.758389 +382.207 0.973154 +385.1331 0.872483 +400.1724 100 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04695999996329192 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2020 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +121.0444 0.982318 +126.0869 0.757788 +197.1064 2.076901 +208.0753 10.917766 +208.0999 1.347179 +210.0904 0.617457 +223.1212 8.532136 +225.0985 0.617457 +251.1163 2.329498 +269.1274 1.375246 +279.1442 2.076901 +297.1573 25.905136 +297.2047 1.71204 +309.1648 0.926186 +322.1978 0.701656 +325.1718 0.926186 +340.2 100 + +# SampleName = methyl (2S,13bS,14aS,1R,4aR)-2-hydroxy-1,2,3,4,5,8,14,13b,14a,4a-decahydrobenz o[1,2-g]indolo[2,3-a]quinolizinecarboxylate +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m0/s1 +# InChIKey = BLGXFZZNTVWLAY-SCYLSFHTSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.2022 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000110000000000000001000000001100100011110011101001011110011000001100000101111001111011001011100111111101111111111111111000000000000000000000000000 +144.0797 7.439166 +212.1279 6.975666 +224.1256 1.645423 +355.1981 100 + +# SampleName = Enoxolone +# InChI = InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) +# InChIKey = MPDGHEJMBKOTSU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03395200002387355 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.3323 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000100111010111011010110101100111000000000000000000000000000 +305.067 5.608365 +305.0983 2.091255 +330.0403 1.901141 +386.9862 3.992395 +387.0234 46.48289 +387.0905 2.661597 +431.7166 2.56654 +469.0321 2.091255 +469.3271 100 + +# SampleName = 4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dienyl 4-hydroxybenzoate +# InChI = InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3 +# InChIKey = JDZBITULCWBIMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03343999998151048 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.2071 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000000000001100000001010000001000110110100001001111011000000111011011011010110101101111000000000000000000000000000 +121.0983 0.597213 +136.0163 18.093342 +137.0239 100 +137.0611 2.786994 +137.0754 1.194426 +137.0934 0.641451 +137.132 1.10595 +137.4603 0.641451 +149.0962 78.809998 +149.1318 2.764875 +149.155 1.10595 +149.1809 0.508737 +149.2095 0.928998 +201.1657 2.300376 +219.1745 26.5428 +219.2182 1.481973 +295.2 0.597213 +357.2077 2.919708 + +# SampleName = Canadine +# InChI = InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 +# InChIKey = VZTUIEROBZXUFA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06584800001974145 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1544 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010110000001001110110001001101110000101111011111000000011010011111111011011111111111000000000000000000000000000 +101.0006 3.773585 +176.0692 22.77628 +340.1515 100 + +# SampleName = Vinpocetine +# InChI = InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3 +# InChIKey = DDNCQMVWWZOMLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2067 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000011000000000100100010110000000011011110001001101101010101111011011000000011000101101111001111111111111000000000000000000000000000 +186.9954 14.33121 +351.2033 100 + +# SampleName = Etoposide +# InChI = InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3 +# InChIKey = VJJPUSNTGOMMGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.032915999895521963 +# MSLevel = MS2 +# IonizedPrecursorMass = 589.1916 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000001001000010001000001000000000010000010101001010010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +127.0359 1.331642 +145.0423 1.458465 +171.0639 1.458465 +185.0567 20.545339 +189.0741 1.585289 +217.0414 1.331642 +229.0473 100 +229.0906 3.360812 +229.1094 1.268231 +229.1508 1.585289 +247.0566 8.560558 +383.1234 1.902346 +384.0967 1.331642 +435.1227 1.6487 +511.2197 1.521877 +588.1776 1.712112 +589.1896 1.712112 + +# SampleName = trans-Zeatin-riboside +# InChI = InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18) +# InChIKey = GOSWTRUMMSCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.055228000007900846 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1616 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +136.0611 69.484536 +136.0922 2.061856 +148.0629 20.4811 +185.0814 3.917526 +202.1087 34.501718 +220.1181 100 +220.1614 5.56701 +352.1571 3.917526 + +# SampleName = Retrorsine +# InChI = InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3 +# InChIKey = BCJMNZRQJAVDLD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036480000005667534 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1755 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010001001000000001000001000100000110110011100011101110011000101100110101111001111011000111110010011111011111111110011000000000000000000000000000 +103.0529 0.920744 +120.0806 9.099115 +122.0958 1.191551 +122.1061 0.722152 +123.0794 0.866582 +138.0917 6.535476 +140.1058 0.541614 +220.1373 0.956851 +276.1501 0.595775 +276.1637 0.52356 +322.1555 1.137389 +322.1732 0.866582 +324.1794 6.372992 +352.1743 100 + +# SampleName = Ajmaline +# InChI = InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3 +# InChIKey = CJDRUOGAGYHKKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.2067 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000100010100001111001110010001001011101001001110001111010001010100111100111010011111111111000000000000000000000000000 +106.0655 5.555556 +107.0743 4.444444 +108.079 9.305556 +108.084 5.694444 +109.0618 5.694444 +110.0606 10.972222 +110.0937 13.75 +110.0989 7.638889 +111.0789 5.555556 +115.056 4.722222 +116.057 3.055556 +117.0604 6.25 +118.0628 8.888889 +119.0881 3.472222 +120.078 4.861111 +124.0716 2.777778 +129.0668 4.166667 +130.0619 10.138889 +131.0712 13.194444 +132.0809 10.833333 +134.0956 6.805556 +136.0675 3.194444 +136.0756 4.861111 +136.1138 3.333333 +138.0927 7.916667 +141.0701 3.333333 +143.0728 14.027778 +144.0797 93.194444 +144.116 3.333333 +145.0846 9.166667 +145.0977 2.916667 +146.0946 10.277778 +157.0863 21.666667 +158.0954 100 +158.1283 5 +159.0956 4.444444 +160.076 3.75 +167.0693 13.888889 +167.075 3.75 +168.0784 17.916667 +169.0889 14.305556 +169.1017 3.194444 +170.0949 15.555556 +170.1096 3.75 +171.0991 5.694444 +172.073 6.666667 +172.1096 10.416667 +174.0888 8.75 +180.0796 3.194444 +181.0863 14.444444 +182.0956 36.388889 +183.0965 8.75 +183.1071 2.916667 +184.1111 23.333333 +186.0864 4.444444 +193.0852 4.444444 +194.0954 38.333333 +195.1052 14.583333 +195.1194 4.444444 +196.0737 3.055556 +196.1131 11.805556 +197.0754 5.555556 +197.1018 3.333333 +205.0953 4.166667 +207.1007 3.194444 +208.108 12.361111 +209.1172 7.5 +210.1267 27.5 +211.0933 3.333333 +211.1042 3.75 +211.1219 3.194444 +212.1076 10.277778 +219.1091 3.055556 +220.1111 8.472222 +221.1134 3.472222 +222.1207 5.555556 +222.133 4.583333 +223.1231 3.333333 +224.1347 3.055556 +225.1479 2.916667 +226.1176 4.166667 +233.1174 5.138889 +235.124 6.944444 +237.1365 5.416667 +238.1473 2.916667 +239.1516 16.805556 +255.1506 3.611111 +262.1531 4.305556 +263.1514 3.75 +264.1293 3.611111 +292.1652 2.777778 +327.2027 28.611111 + +# SampleName = Homoharringtonine +# InChI = InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3 +# InChIKey = HYFHYPWGAURHIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 546.2698 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000100000000100000000000000000000000000001000000001000001010100000010110011101001101110011001101110110101111001111011000111111011011111011111111111111000000000000000000000000000 +120.0751 0.718317 +126.0886 1.436634 +126.0985 0.564392 +150.0894 2.539764 +176.0635 1.231401 +215.0678 0.718317 +226.0816 2.642381 +227.0937 2.898923 +229.0807 0.769625 +240.0998 1.744484 +251.1047 2.744997 +253.0854 0.743971 +255.1042 1.359672 +266.113 4.463828 +267.1223 0.692663 +268.1339 0.769625 +269.1223 1.924064 +281.1092 0.667009 +283.118 0.897896 +284.1271 3.309389 +298.1416 74.063622 +298.1883 1.744484 +298.2187 1.590559 +298.264 1.154438 +298.305 1.077476 +316.1512 4.438173 +472.2272 0.846588 +546.267 100 + +# SampleName = Anisomycin +# InChI = InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3 +# InChIKey = YKJYKKNCCRKFSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001001000000110000000101011100100010000001110000000111001111011000011110011010111111111111111111000000000000000000000000000 +102.046 1.641635 +103.0541 1.397136 +105.0667 0.87321 +105.0732 0.803353 +106.0419 0.87321 +107.0483 1.08278 +114.9493 0.803353 +115.0515 4.505763 +116.0614 1.292351 +117.0581 0.733496 +117.0686 1.08278 +118.0635 1.641635 +121.0648 100 +121.08 1.257422 +121.0922 1.08278 +121.1009 1.536849 +121.1107 1.152637 +121.126 0.733496 +121.1663 1.95599 +127.0495 0.733496 +127.0575 1.222494 +128.0598 3.562696 +129.0687 0.908138 +130.0634 1.187565 +131.0717 1.117709 +132.0565 1.08278 +135.0749 1.397136 +144.0568 4.051694 +145.0664 1.501921 +146.0655 1.432064 +147.0802 2.060775 +156.0495 0.698568 +156.08 2.025847 +158.056 0.908138 +172.0847 0.733496 +173.0784 0.908138 + +# SampleName = Corynanthine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 +# InChIKey = BLGXFZZNTVWLAY-DKJBZYCGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06669200001852005 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1870 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +101.324 1.244635 +111.8102 1.201717 +173.2958 1.93133 +199.1835 1.244635 +270.5044 1.158798 +291.8116 0.858369 +353.1853 100 + +# SampleName = Vinpocetine +# InChI = InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3 +# InChIKey = DDNCQMVWWZOMLN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.2067 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000000000000000011000000000100100010110000000011011110001001101101010101111011011000000011000101101111001111111111111000000000000000000000000000 +104.9927 16.425121 +266.1154 19.323671 +294.1412 16.425121 +308.1639 14.009662 +351.2026 100 + +# SampleName = Corynanthine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 +# InChIKey = BLGXFZZNTVWLAY-DKJBZYCGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01869200002602156 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.2016 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +105.0697 1.939655 +115.051 1.041667 +117.0706 2.765805 +129.0675 1.221264 +132.0803 1.077586 +136.1154 0.718391 +144.0799 79.454023 +144.1162 3.304598 +144.139 0.718391 +144.171 0.862069 +144.1904 0.969828 +162.0889 2.37069 +180.0999 3.520115 +192.0967 1.329023 +194.1137 1.041667 +212.1261 57.219828 +212.1696 1.760057 +212.1887 1.508621 +224.1258 13.469828 +246.1208 0.826149 +278.1553 0.75431 +308.1539 1.077586 +312.1584 0.897989 +324.1528 0.75431 +326.1566 1.293103 +326.1748 1.436782 +338.1763 3.735632 +355.1999 100 + +# SampleName = Solasodine +# InChI = InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 +# InChIKey = KWVISVAMQJWJSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0443839999775264 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.3367 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000001100000110000001110001011110011001011100111101110001111011000011101010101111111011111110111000000000000000000000000000 +271.2039 1.224944 +414.3332 100 + +# SampleName = methyl (2S,13bS,14aS,1R,4aR)-2-hydroxy-1,2,3,4,5,8,14,13b,14a,4a-decahydrobenz o[1,2-g]indolo[2,3-a]quinolizinecarboxylate +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m0/s1 +# InChIKey = BLGXFZZNTVWLAY-SCYLSFHTSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.2022 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000110000000000000001000000001100100011110011101001011110011000001100000101111001111011001011100111111101111111111111111000000000000000000000000000 +106.0654 4.83602 +115.0525 5.475264 +116.0552 0.69483 +117.0691 13.868816 +118.0656 0.583658 +127.053 5.030573 +128.0589 1.167315 +129.0714 0.944969 +130.0653 1.945525 +131.0695 0.583658 +132.074 0.722624 +133.0861 0.583658 +134.0934 7.921067 +136.0626 0.667037 +142.0667 0.583658 +143.0722 5.864369 +144.0801 100 +144.1159 3.640912 +144.133 1.139522 +144.1638 0.917176 +144.1915 1.612007 +144.5025 0.555864 +145.062 0.639244 +152.1034 0.944969 +157.0862 0.611451 +158.0958 2.140078 +162.0908 2.723735 +180.1004 2.140078 +181.0881 0.583658 +186.0847 0.972763 +194.1206 3.251807 +196.1108 0.583658 +206.0906 1.667593 +207.1039 1.111729 +212.1268 4.335742 +220.1078 0.944969 +224.1208 0.639244 +231.1021 0.889383 +245.114 0.667037 +248.1416 0.77821 +260.1482 0.833797 + +# SampleName = Kinetin-9-riboside +# InChI = InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 +# InChIKey = CAGLGYNQQSIUGX-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05535600001849161 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.1303 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +119.0316 6.832298 +121.0507 2.866699 +136.0593 9.173435 +148.0608 100 +148.0865 1.146679 +148.0958 2.102246 +148.1213 1.146679 +148.1712 1.576684 +171.0652 1.146679 +173.0688 2.771142 +188.0911 10.033445 +216.0873 9.555662 + +# SampleName = Canadine +# InChI = InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 +# InChIKey = VZTUIEROBZXUFA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06584800001974145 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1544 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010110000001001110110001001101110000101111011111000000011010011111111011011111111111000000000000000000000000000 +118.0635 7.722008 +119.048 8.880309 +121.0595 6.563707 +135.0445 5.212355 +149.0596 13.127413 +150.0658 6.370656 +161.0463 3.861004 +176.0693 100 +176.1055 5.984556 + +# SampleName = trans-Zeatin-riboside +# InChI = InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18) +# InChIKey = GOSWTRUMMSCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007227999958558939 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1470 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +100.0917 2.12592 +111.9082 2.861815 +133.0325 4.905969 +134.0487 5.151267 +157.78 3.352412 +165.6532 1.717089 +189.7498 4.088307 +218.1035 100 +218.1404 5.72363 +218.1708 1.798855 +218.4031 1.798855 +244.7622 5.560098 +249.5303 3.352412 +266.087 9.893704 +266.1209 3.025348 +267.9347 2.616517 +281.4314 1.635323 +350.153 21.422731 + +# SampleName = trans-Zeatin-riboside +# InChI = InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18) +# InChIKey = GOSWTRUMMSCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007227999958558939 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.1470 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +103.036 3.510759 +133.0019 3.85051 +134.0473 33.522084 +159.7322 7.248018 +165.123 3.510759 +185.9909 3.510759 +188.0939 5.096263 +192.5931 2.944507 +200.0964 7.92752 +218.1045 100 +218.1428 7.134768 +225.4466 3.397508 +266.0868 27.406569 +283.1892 2.378256 +331.7588 2.604757 +350.134 6.455266 + +# SampleName = (-)-Bilobalide +# InChI = InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3 +# InChIKey = MOLPUWBMSBJXER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.008464000018193474 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.0929 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000001000001010000000010000010100001000010011000000100010001001001111011000110111010010011010110101100011000000000000000000000000000 +135.1158 0.871616 +136.0495 2.614848 +157.1184 0.512715 +163.1122 100 +163.151 3.496719 +163.1994 1.035685 +163.2322 1.363823 +163.39 0.871616 +163.435 0.543478 +163.4767 0.687039 +163.6614 0.553733 +163.8551 0.543478 +165.1283 8.480312 +175.1082 1.425349 +191.1101 1.507383 +193.1222 11.341263 +201.0892 0.66653 +219.1047 1.85603 +237.1134 0.963905 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.001040000029206567 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1874 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +114.054 2.168257 +140.0743 2.428448 +142.0894 3.989592 +154.0852 4.249783 +156.0997 6.764961 +156.1098 2.428448 +175.2895 2.341717 +179.0802 1.821336 +180.0757 12.575889 +181.0767 11.014744 +193.0786 4.683435 +193.0877 1.821336 +195.0917 20.208153 +208.1047 3.12229 +219.0929 2.775369 +221.1094 3.902862 +223.1229 69.991327 +223.1336 1.908066 +223.1711 2.341717 +234.0781 3.555941 +235.092 1.908066 +249.1042 41.283608 +256.2315 3.38248 +295.1453 2.081526 +297.4068 2.688638 +336.1712 2.862099 +338.188 100 + +# SampleName = Phloridzin +# InChI = InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 +# InChIKey = IOUVKUPGCMBWBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0709679999886248 +# MSLevel = MS2 +# IonizedPrecursorMass = 435.1296 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +167.0746 0.850381 +179.0349 3.152828 +191.0367 0.681909 +273.076 100 +273.1197 1.444043 +273.1532 1.091055 +273.181 0.882471 +273.2318 1.147212 +273.3259 0.673887 +273.3775 0.505415 +273.478 0.681909 +273.7746 0.730044 +297.0726 0.681909 +315.0894 0.625752 +435.1231 0.778179 + +# SampleName = Austricine +# InChI = InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3 +# InChIKey = YMUOZXZDDBRJEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0330560000065816 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.1132 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100000010000010000001001010011001000100100000001001100001000110111010010011010110101100011000000000000000000000000000 +101.0048 1.142132 +107.0515 4.737733 +107.2585 1.05753 +114.0497 1.099831 +119.0771 0.930626 +120.0565 1.226734 +121.0632 1.395939 +124.8701 1.142132 +126.7432 1.05753 +131.0794 2.15736 +131.0917 0.972927 +135.0466 5.414552 +135.0816 5.37225 +145.0611 1.903553 +145.7704 0.930626 +147.0808 3.257191 +149.8347 1.692047 +157.1001 3.976311 +158.069 1.692047 +158.0896 1.311337 +160.0558 2.453469 +160.085 2.030457 +170.0749 2.368866 +173.0573 0.846024 +174.9857 0.888325 +175.0754 1.649746 +175.1127 3.426396 +183.0811 24.873096 +183.1255 1.734349 +184.0888 38.071066 +184.1297 1.099831 +184.4153 1.015228 +187.0961 1.988156 +188.0887 1.142132 +189.1294 3.045685 +194.0759 1.734349 +197.0967 28.130288 +197.1326 1.015228 +199.1119 100 +199.1492 2.49577 +199.1827 3.130288 +199.2435 1.05753 +200.1216 1.565144 +217.1127 1.607445 +224.6822 0.888325 +243.1146 1.269036 +261.1125 2.834179 + +# SampleName = 1-METHYL-5-(3-PYRIDYL)-2-PYRROLIDINONE +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 +# InChIKey = UIKROCXWUNQSPJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.060996000030399955 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1023 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +106.0633 3.033175 +116.9485 1.895735 +118.0646 21.232227 +119.0484 2.464455 +120.0794 12.890995 +146.0593 27.962085 +149.0761 2.274882 +177.101 100 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.001040000029206567 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1874 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +116.0463 4.591837 +129.061 8.843537 +130.0689 10.37415 +140.0727 3.571429 +151.0557 4.421769 +154.06 8.503401 +166.0657 5.782313 +167.0604 5.952381 +171.1691 3.911565 +174.08 3.571429 +178.0469 4.591837 +179.0718 25.680272 +180.0732 100 +180.0961 4.591837 +181.0806 20.918367 +192.0789 4.251701 +193.0764 8.673469 +194.0844 15.136054 +195.0928 21.598639 +196.1148 4.421769 +205.0804 6.802721 +206.0875 3.741497 +207.0884 47.619048 +207.1055 8.163265 +208.091 7.482993 +208.1006 10.714286 +211.4488 3.571429 +219.0929 7.142857 +221.1119 13.265306 +223.1235 29.591837 +247.075 6.972789 +249.1054 10.884354 +249.1186 3.911565 +258.665 9.693878 +264.5775 3.911565 +274.2515 3.741497 +278.2238 4.081633 + +# SampleName = Animicin A +# InChI = InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34) +# InChIKey = UIFFUZWRFRDZJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004859999876316579 +# MSLevel = MS2 +# IonizedPrecursorMass = 547.2661 +# NumPeaks = 142 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000001000001010001000000000010010010100010000001010111111111001001111011101110111111011011010111111111111000000000000000000000000000 +100.0413 0.366337 +101.0605 48.19802 +101.0915 1.39604 +101.096 0.346535 +101.1054 0.356436 +101.1257 0.554455 +101.1548 0.653465 +108.0451 1.772277 +117.047 1.069307 +127.0225 0.237624 +129.0922 0.683168 +133.0404 3.306931 +136.0396 0.544554 +155.0663 0.237624 +158.0509 0.29703 +161.0344 21.108911 +161.072 1.069307 +161.1537 0.306931 +162.0423 0.19802 +164.0712 0.376238 +173.0704 4.643564 +173.1057 0.207921 +190.0703 0.287129 +190.0814 0.316832 +191.0818 37.623762 +191.1201 1.069307 +191.1356 0.821782 +191.1608 0.277228 +191.1838 0.247525 +191.2096 0.405941 +191.3904 0.207921 +191.5642 0.19802 +191.6237 0.287129 +199.1328 0.227723 +201.0715 0.841584 +203.0522 0.217822 +211.1021 0.207921 +217.0594 3.90099 +218.0039 0.237624 +218.0284 0.366337 +218.0706 0.722772 +218.9912 0.217822 +219.0057 0.257426 +219.0766 73 +219.1239 3.148515 +219.1598 0.287129 +219.1811 0.336634 +219.2124 0.841584 +219.2554 0.277228 +219.2929 0.366337 +219.3384 0.29703 +219.365 0.277228 +219.4109 0.247525 +219.4532 0.425743 +219.5809 0.29703 +219.612 0.257426 +219.6682 0.247525 +219.7264 0.207921 +219.8008 0.227723 +219.9705 0.247525 +220.0084 0.207921 +220.0813 0.326733 +234.0671 0.346535 +234.4751 0.257426 +235.0719 0.19802 +244.0456 0.247525 +244.9971 0.217822 +245.0556 100 +245.1046 2.158416 +245.1292 1.425743 +245.1647 0.811881 +245.1996 1.158416 +245.2436 0.485149 +245.2924 0.257426 +245.3305 0.475248 +245.3565 0.445545 +245.425 0.247525 +245.457 0.267327 +245.5263 0.29703 +245.5673 0.425743 +245.6214 0.277228 +245.6547 0.326733 +245.6792 0.405941 +245.7255 0.415842 +245.7551 0.346535 +245.7988 0.227723 +245.8921 0.227723 +245.9217 0.277228 +245.9405 0.257426 +246.0639 0.49505 +246.1293 0.217822 +246.1971 0.207921 +246.2323 0.207921 +262.0576 1.60396 +262.0752 0.217822 +262.1065 0.237624 +263.0662 66.287129 +263.1117 2.891089 +263.1441 0.841584 +263.1804 0.49505 +263.2151 0.831683 +263.2745 0.306931 +263.3303 0.227723 +263.358 0.267327 +263.3897 0.237624 +263.4099 0.227723 +263.4453 0.247525 +263.5164 0.29703 +263.557 0.247525 +263.7524 0.237624 +263.8131 0.19802 +263.8679 0.386139 +264.2842 0.207921 +301.0088 0.217822 +301.1936 0.316832 +329.2307 0.653465 +341.9004 0.247525 +357.216 0.594059 +373.1634 0.346535 +373.2065 1.970297 +394.1803 0.336634 +401.2072 44.227723 +401.2699 1.722772 +401.3042 1.079208 +401.3386 0.346535 +401.3936 0.594059 +401.4332 0.405941 +401.4664 0.207921 +401.492 0.346535 +401.5214 0.29703 +401.5458 0.207921 +401.5984 0.207921 +401.6921 0.277228 +401.7777 0.415842 +402.0027 0.237624 +402.1588 0.405941 +402.2082 0.247525 +402.3577 0.217822 +445.201 2.623762 +445.2622 0.326733 +478.4931 0.29703 +547.2657 4.623762 + +# SampleName = Paclitaxel +# InChI = InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54) +# InChIKey = RCINICONZNJXQF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02068800006327365 +# MSLevel = MS2 +# IonizedPrecursorMass = 852.3237 +# NumPeaks = 24 +# MolecularFingerPrint = 000000010010000000000000010000000000000000000000010000001000000001000001010101000000000010010010101010011001110100011010001011101011000111111011110011011111111111111000000000000000000000000000 +111.216 1.758958 +121.0271 9.055375 +130.9457 2.931596 +141.0103 1.498371 +195.5886 1.368078 +266.0826 2.214984 +313.4337 1.433225 +319.157 1.563518 +373.1659 1.498371 +403.1756 2.345277 +410.0537 1.889251 +448.6182 2.410423 +525.212 100 +525.2831 2.736156 +525.4416 1.824104 +525.6486 1.368078 +525.8455 1.954397 +525.9914 1.628664 +646.1727 1.563518 +738.2166 1.693811 +792.3013 10.944625 +792.3664 2.214984 +792.3955 2.410423 +852.3088 1.889251 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.0914 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +107.0491 100 +107.0798 2.857143 +107.0965 1.785714 +121.0654 1.160714 +127.0369 1.919643 +151.0397 2.633929 +169.0488 12.857143 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04267200000640514 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.1470 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +120.0443 2.368265 +176.0547 2.131439 +269.1161 1.302546 +295.0924 100 +295.1424 3.137951 +295.1873 1.776199 +295.2479 1.361753 + +# SampleName = 4-methylumbelliferyl glucuronide +# InChI = InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +# InChIKey = ARQXEQLMMNGFDU-JHZZJYKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008091999973203201 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0867 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000000000001000100000000000010000000011010001000000110000001001001100010000110110011110001010100101101111000000000000000000000000000 +177.0535 100 +177.0936 4.726736 +353.0811 8.493353 + +# SampleName = Xanthotoxin +# InChI = InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 +# InChIKey = QXKHYNVANLEOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06526399999984278 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0496 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +115.0543 0.887776 +117.0705 0.751195 +118.0395 1.206465 +131.0502 0.500797 +146.0378 0.933303 +161.0591 5.850216 +173.0577 2.845436 +174.0312 3.528341 +185.0239 3.050307 +189.0532 4.234009 +201.0172 0.500797 +202.0259 19.326201 +202.0551 0.842249 +202.0759 0.569087 +216.0372 0.546324 +217.05 100 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0768 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +123.0452 35.28402 +123.0791 1.22035 +125.0237 10.009363 +135.0445 1.207865 +149.0236 1.22035 +151.0029 3.729713 +167.0344 100 +167.0734 2.918227 +167.1272 0.583645 +167.1549 1.557428 +179.0341 7.409488 +187.0745 1.148564 +189.0567 2.350187 +229.0861 1.763421 +255.0694 0.774032 +273.0767 9.328964 + +# SampleName = Oleanolic acid +# InChI = InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33) +# InChIKey = MIJYXULNPSFWEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06939599995803292 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.3530 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000000101010111011010110101100111000000000000000000000000000 +103.4133 1.117087 +111.1275 1.820439 +130.923 1.199835 +182.7046 0.910219 +207.6549 0.827472 +230.6837 0.951593 +240.9059 1.117087 +252.2332 1.075714 +306.9814 1.323955 +313.1504 0.992966 +317.9421 2.192801 +407.3316 3.682251 +410.1805 1.075714 +429.6958 0.827472 +455.3504 100 + +# SampleName = Gibberellate +# InChI = InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22) +# InChIKey = IXORZMNAPKEEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06242400002065551 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1343 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000011100001001010011000000100000100001001111011000110110010111001010110101100111000000000000000000000000000 +239.2232 3.470214 +239.5189 1.966455 +239.666 2.544824 +241.1216 2.255639 +242.1269 2.834008 +255.137 8.675535 +257.1576 18.681319 +271.0975 34.586466 +283.1364 22.440717 +301.1439 29.034124 +301.1971 3.643725 +327.1245 4.569115 +327.1717 2.313476 +345.1345 100 + +# SampleName = Ginkgolide B +# InChI = InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 +# InChIKey = SQOJOAFXDQDRGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0709679999886248 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1296 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000001000001010000000010000010100001000010001000000100010001001001100011000110111010010011010110101100011000000000000000000000000000 +143.0318 1.860666 +163.1123 0.519256 +174.0333 0.659887 +176.9856 0.757248 +177.0889 0.551709 +179.109 1.254868 +193.1188 0.605798 +204.1118 0.930333 +209.0444 1.622674 +215.1449 1.049329 +225.1083 1.157508 +231.0985 2.228473 +231.1381 0.908698 +232.1122 2.661186 +233.1518 1.125054 +243.1364 2.120294 +249.1114 0.551709 +253.1049 0.573345 +259.1263 0.692341 +261.148 7.778018 +261.2003 0.540891 +269.1132 0.64907 +275.1293 1.438771 +277.1453 0.735612 +287.1288 2.077023 +293.1339 0.670705 +305.1371 4.13241 +307.116 1.936391 +321.1181 0.562527 +321.1432 1.027694 +323.1486 0.551709 +339.1446 0.757248 +349.1289 9.249243 +367.1392 100 +367.1963 1.665945 +367.2332 0.768066 +367.2709 1.233232 +367.3151 1.341411 +367.376 0.540891 +367.4128 0.519256 +367.5301 0.551709 +367.6251 0.616616 +367.7414 0.573345 +367.872 0.670705 +368.0666 0.616616 +395.135 6.598875 +423.1281 2.498918 + +# SampleName = Oleanolic acid +# InChI = InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33) +# InChIKey = MIJYXULNPSFWEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06939599995803292 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.3530 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000000101010111011010110101100111000000000000000000000000000 +133.4671 0.491884 +133.4901 0.565667 +140.7882 1.082145 +161.0937 0.491884 +162.9636 0.614855 +196.592 0.541072 +263.6924 0.565667 +270.3767 0.737826 +291.0262 0.885391 +455.3507 100 + +# SampleName = Xanthotoxin +# InChI = InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 +# InChIKey = QXKHYNVANLEOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06526399999984278 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0496 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +105.0709 1.206497 +115.0539 8.863109 +117.0674 2.273782 +118.0398 6.960557 +118.0442 1.392111 +129.0323 1.763341 +130.0425 1.809745 +131.0474 7.006961 +132.0192 1.067285 +143.05 1.531323 +145.0274 1.577726 +145.0312 2.273782 +145.062 1.62413 +146.037 8.027842 +157.0277 2.366589 +158.0388 4.269142 +161.0588 35.684455 +161.0962 1.763341 +173.0226 2.552204 +173.0574 4.176334 +174.0305 49.837587 +174.0684 2.412993 +174.0924 1.020882 +185.0227 6.032483 +185.0269 4.454756 +189.0546 5.336427 +189.0613 1.299304 +202.0252 100 +202.0627 1.670534 +202.0764 3.016241 +202.157 1.392111 +217.0485 29.976798 + +# SampleName = 4-methylumbelliferyl glucuronide +# InChI = InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +# InChIKey = ARQXEQLMMNGFDU-JHZZJYKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008091999973203201 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0867 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000000000001000100000000000010000000011010001000000110000001001001100010000110110011110001010100101101111000000000000000000000000000 +121.0713 1.915709 +133.0595 1.787995 +177.0538 100 + +# SampleName = Corynanthine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 +# InChIKey = BLGXFZZNTVWLAY-DKJBZYCGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06669200001852005 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.1870 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +122.0595 9.354839 +141.0409 9.677419 +142.063 9.677419 +143.0785 20 +146.0615 7.741935 +148.079 10.322581 +149.65 10 +155.0661 14.83871 +156.0799 79.354839 +156.1059 7.096774 +163.6814 6.774194 +167.0621 14.83871 +168.0915 6.451613 +169.0774 100 +175.6906 9.354839 +178.0932 7.419355 +181.0871 16.129032 +182.0575 8.064516 +183.0932 19.354839 +197.1065 11.612903 +206.0888 7.419355 +208.087 9.677419 +210.0916 8.709677 +218.3624 12.903226 +221.1059 9.354839 +233.1093 10 +234.1339 10.645161 +236.115 16.451613 +260.1032 10.967742 +265.1369 9.677419 +268.8194 8.387097 +271.5025 9.354839 +273.1435 24.516129 +275.1182 20.645161 +277.1333 6.451613 +285.1336 11.935484 +286.2052 22.258065 +291.1414 9.354839 +293.1619 75.16129 +293.2031 9.032258 +303.1415 21.935484 +321.1595 47.419355 +353.1911 38.709677 + +# SampleName = Glucuronic acid +# InChI = InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11) +# InChIKey = AEMOLEFTQBMNLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.023340000012694873 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0354 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010100101000111000000000000000000000000000 +101.0251 27.735369 +101.0489 1.090513 +103.0031 27.626318 +103.0403 2.253726 +113.024 100 +113.0502 0.727008 +113.0572 2.326427 +113.0716 1.308615 +113.0877 0.763359 +113.1079 0.799709 +113.1235 1.563068 +119.0345 0.83606 +129.0206 1.054162 +130.7204 1.490367 +131.0345 27.662668 +131.073 0.727008 +131.1087 0.727008 +133.0152 5.343511 +135.7555 1.563068 +157.0144 7.669938 +163.0253 5.270811 +175.0257 3.925845 +193.0354 33.805889 + +# SampleName = Cholic acid +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) +# InChIKey = BHQCQFFYRZLCQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.2768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +431.2749 100 + +# SampleName = Quinine +# InChI = InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3 +# InChIKey = LOUPRKONTZGTKE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04599200002530779 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.1911 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001101010011110001000001110000101110011111000000011100111101101011011111111111000000000000000000000000000 +110.0951 7.219662 +134.0914 1.766513 +145.0531 1.536098 +160.0732 7.910906 +160.0798 3.686636 +166.1228 4.070661 +172.0744 4.608295 +173.0785 2.304147 +174.0926 2.457757 +184.0739 12.519201 +186.0918 4.070661 +198.088 2.150538 +200.1016 1.612903 +202.0851 2.304147 +210.094 1.920123 +224.1099 1.920123 +226.1199 2.995392 +234.0872 1.612903 +252.1315 1.920123 +253.1296 11.367127 +253.144 3.686636 +254.1547 1.689708 +264.1315 5.529954 +265.1334 1.996928 +266.149 1.843318 +276.1323 2.073733 +278.157 3.993856 +279.1521 7.066052 +307.1782 23.195084 +307.1925 2.073733 +325.189 100 + +# SampleName = CHELIDONINE +# InChI = InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 +# InChIKey = GHKISGDRQRSCII-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001291999979002867 +# MSLevel = MS2 +# IonizedPrecursorMass = 354.1336 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000001000001001000000010110000001001110110011000100110100001111011110001000011110011110101011011111111111000000000000000000000000000 +135.0433 0.937699 +163.0343 0.619835 +163.0467 0.635728 +176.0687 0.74698 +189.071 0.619835 +245.0542 0.540369 +247.0756 3.830261 +275.0689 13.779402 +275.1222 0.667514 +293.0749 0.603942 +295.0946 1.875397 +305.079 16.369994 +305.1454 0.540369 +323.0879 15.686586 +323.1429 0.731087 +336.1252 2.38398 +354.1324 100 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0039440000136892195 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1547 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +145.065 0.772627 +159.0888 0.84621 +269.1541 100 + +# SampleName = 4-methylumbelliferyl glucuronide +# InChI = InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +# InChIKey = ARQXEQLMMNGFDU-JHZZJYKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008091999973203201 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.0867 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000000000001000100000000000010000000011010001000000110000001001001100010000110110011110001010100101101111000000000000000000000000000 +103.0515 11.952191 +105.0686 35.059761 +121.0668 17.729084 +131.0483 4.98008 +133.0648 16.733068 +149.0639 4.98008 +177.0546 100 +177.0924 4.780876 +186.9524 5.577689 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 +# InChIKey = RKUNBYITZUJHSG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 290.1751 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +103.0517 1.47197 +124.1114 100 +124.145 3.852177 +124.1641 1.158785 +124.1855 0.689007 +124.2157 1.847792 +125.116 1.315377 +142.1205 2.94394 +214.1559 0.751644 +260.1631 1.722518 +290.1721 72.157845 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05084399998622757 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0050 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +105.4466 5.935252 +120.4525 8.273381 +121.0247 4.496403 +122.0053 4.676259 +126.9352 8.81295 +151.0283 21.043165 +152.0347 83.453237 +175.05 3.776978 +176.0322 31.47482 +185.0711 4.316547 +194.0447 74.820144 +194.0765 6.654676 +205.0225 10.071942 +237.0484 3.776978 +237.0621 4.856115 +249.0473 12.230216 +257.0335 68.52518 +260.8936 4.496403 +310.7127 5.755396 +321.0026 100 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04267200000640514 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.1470 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +108.0536 11.002786 +108.0611 3.203343 +120.0442 74.930362 +120.0736 3.481894 +134.0351 3.203343 +148.0634 7.103064 +176.0553 100 +176.1024 3.342618 +295.0936 28.133705 + +# SampleName = Xanthotoxin +# InChI = InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 +# InChIKey = QXKHYNVANLEOEG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06526399999984278 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0496 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +101.034 3.164557 +102.0466 5.949367 +103.055 6.202532 +105.0689 4.050633 +115.0547 8.607595 +117.0263 4.43038 +117.0337 11.392405 +118.0411 82.531646 +129.0333 7.721519 +131.0489 10.379747 +145.0291 41.772152 +146.0364 17.594937 +161.0575 8.481013 +174.0302 100 +174.0672 5.063291 +202.0267 4.810127 + +# SampleName = Glucuronic acid +# InChI = InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11) +# InChIKey = AEMOLEFTQBMNLQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.023340000012694873 +# MSLevel = MS2 +# IonizedPrecursorMass = 193.0354 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000000000010000000010000000000000100000000001001100010000010110010010001010100101000111000000000000000000000000000 +101.0234 32.993197 +102.0184 2.494331 +103.0047 11.22449 +113.0239 100 +113.0577 3.628118 +131.1796 6.689342 +157.777 3.401361 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.005327999986093346 +# MSLevel = MS2 +# IonizedPrecursorMass = 440.1324 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +165.0041 1.05465 +175.0568 1.118568 +180.8715 0.7031 +232.5286 0.958773 +239.027 0.735059 +246.8447 0.926814 +275.2546 1.565996 +289.5315 0.735059 +311.0878 9.076382 +311.1287 0.767018 +334.1364 1.118568 +378.1517 1.4062 +385.7422 0.639182 +396.1437 2.173218 +419.0729 0.798977 +422.1199 2.908277 +440.1301 100 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0039440000136892195 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1547 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +145.065 1.72546 +169.0275 1.226994 +184.0955 0.958589 +252.8805 1.380368 +267.1441 1.418712 +269.1538 100 + +# SampleName = Ginkgolide A +# InChI = InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 +# InChIKey = FPUXKXIZEIDQKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008347999994384736 +# MSLevel = MS2 +# IonizedPrecursorMass = 409.1493 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010000011100001000010001001000100010001001001111011000110111010010011010110101100011000000000000000000000000000 +199.114 7.948718 +241.0844 6.153846 +263.1042 5.128205 +299.1169 6.923077 +301.1213 5.641026 +345.1286 21.025641 +347.1556 20.769231 +363.1348 6.666667 +373.1274 6.923077 +409.1471 100 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.005327999986093346 +# MSLevel = MS2 +# IonizedPrecursorMass = 440.1324 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +103.4112 1.445783 +119.0373 2.53012 +128.0353 4.337349 +128.0504 1.385542 +132.0559 1.987952 +146.0434 2.409639 +148.0662 1.987952 +174.0374 1.506024 +175.0523 4.819277 +175.0855 1.566265 +177.5903 1.26506 +203.0848 3.373494 +221.0938 1.445783 +262.7029 1.26506 +265.0877 2.771084 +268.0817 1.807229 +293.0798 9.939759 +293.1023 2.349398 +311.0903 74.819277 +311.1394 2.891566 +334.146 3.975904 +334.1996 1.927711 +335.1203 2.289157 +352.1573 4.759036 +353.1327 6.204819 +378.1245 3.614458 +379.1122 3.493976 +394.1554 1.204819 +396.142 18.012048 +397.1227 3.73494 +422.1213 16.204819 +440.1297 100 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05084399998622757 +# MSLevel = MS2 +# IonizedPrecursorMass = 321.0050 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +162.0168 26.973684 +176.0371 100 +192.3427 13.157895 +194.0488 27.631579 +205.5826 13.815789 +219.0378 17.105263 +256.5456 19.736842 +290.2683 17.105263 +302.609 22.368421 +309.7059 26.973684 +320.0087 13.815789 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.005327999986093346 +# MSLevel = MS2 +# IonizedPrecursorMass = 440.1324 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +102.0533 6.684257 +104.0229 1.934916 +119.0386 4.485488 +128.0344 13.368514 +131.0328 2.198769 +132.0434 70.800352 +133.0268 2.814424 +133.0465 4.221636 +135.0578 8.707124 +136.0375 19.085312 +136.045 3.254178 +146.0457 4.925242 +147.0506 4.925242 +148.0659 4.485488 +149.0304 2.462621 +149.086 2.022867 +157.0392 2.286719 +159.0916 2.550572 +161.0259 2.902375 +161.0719 2.37467 +162.0412 15.215479 +174.0424 10.55409 +175.0477 100 +175.0719 2.550572 +175.0941 7.651715 +175.1109 2.022867 +175.1738 1.934916 +175.5728 1.934916 +176.0588 7.211961 +177.1015 13.544415 +177.1215 2.550572 +198.065 2.110818 +203.0817 11.345646 +205.4107 3.430079 +219.6079 1.759015 +221.0938 11.609499 +224.0932 3.781882 +265.078 4.133685 +266.0936 2.022867 +267.0919 3.342128 +267.1171 3.166227 +268.0816 5.364996 +268.1048 2.022867 +274.0566 2.110818 +282.0893 1.846966 +293.0621 3.078276 +293.0788 5.452946 +298.2027 2.638522 +308.1121 1.934916 +309.1382 4.045734 +310.11 1.846966 +311.0896 19.085312 +326.1163 1.759015 +335.1302 6.596306 +336.1401 1.759015 +352.1607 3.957784 +353.1367 9.762533 +378.125 9.146878 +378.1623 2.022867 +396.1343 13.192612 +396.1677 1.934916 +414.5283 1.759015 +438.5249 2.110818 + +# SampleName = Hydrastine +# InChI = InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 +# InChIKey = JZUTXVTYJDCMDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0366080000162583 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1442 +# NumPeaks = 120 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +119.0471 2.663707 +122.0338 2.774695 +130.039 4.328524 +131.0514 2.99667 +131.072 3.884573 +135.041 2.552719 +136.0498 2.552719 +143.0485 2.441731 +147.0458 3.218646 +149.0222 2.330744 +149.0619 6.881243 +159.0441 4.217536 +160.0483 2.219756 +165.0566 3.329634 +165.0677 7.103219 +174.0554 5.438402 +175.0595 4.550499 +176.0676 33.518313 +178.0739 7.880133 +179.0866 5.993341 +187.0615 3.107658 +188.0717 7.436182 +189.0717 7.436182 +189.0828 3.99556 +190.0844 100 +190.1234 3.773585 +191.0859 2.552719 +192.0538 2.441731 +193.0515 10.654828 +194.0726 15.205327 +195.0694 3.99556 +203.0682 2.552719 +204.0575 7.436182 +205.0641 9.322974 +206.0742 7.991121 +207.0445 2.330744 +207.0827 5.327414 +209.0878 3.884573 +209.097 6.659267 +212.0763 4.106548 +219.0734 3.107658 +220.0511 5.216426 +221.0552 20.310766 +221.0706 2.552719 +221.098 4.661487 +222.0671 22.530522 +223.0731 6.215316 +224.0889 3.107658 +232.0527 16.981132 +233.0669 4.106548 +234.0666 15.205327 +234.0907 2.99667 +235.0412 2.774695 +235.0732 16.870144 +236.079 5.54939 +237.0508 5.438402 +237.0785 5.216426 +237.0917 12.430633 +239.0678 4.328524 +239.1057 5.216426 +240.0755 2.441731 +245.0556 4.772475 +246.0626 3.440622 +247.073 5.438402 +247.0885 2.552719 +248.0496 3.329634 +248.0822 2.885683 +249.0535 38.068812 +249.0907 5.660377 +250.06 52.053274 +250.1077 3.551609 +251.0697 23.973363 +252.0769 9.54495 +260.045 13.318535 +261.0593 5.327414 +262.0653 8.879023 +262.0726 2.99667 +263.0698 10.765816 +264.0667 2.441731 +264.0789 4.994451 +265.0471 10.876804 +265.0834 48.279689 +265.1062 4.328524 +266.0893 6.326304 +272.0438 3.99556 +274.0623 9.54495 +275.0737 4.106548 +276.0791 4.217536 +277.0426 15.316315 +277.0533 10.654828 +277.0713 5.771365 +277.0934 4.217536 +278.0551 26.193119 +278.0857 6.992231 +279.0617 19.644839 +280.0691 20.643729 +281.0754 4.883463 +283.0895 2.219756 +289.0385 3.107658 +289.056 8.54606 +290.0545 2.441731 +291.0594 12.208657 +291.0777 4.994451 +292.075 18.534961 +292.0894 3.107658 +293.0796 58.26859 +293.1293 2.552719 +294.0953 2.441731 +295.0952 16.648169 +295.1211 3.773585 +302.0555 12.208657 +304.0678 9.322974 +305.0786 2.330744 +307.0615 8.54606 +308.0625 14.761376 +320.0614 5.438402 +320.076 2.663707 +322.089 3.884573 +323.0848 12.430633 +336.0759 2.774695 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) +# InChIKey = UHDGCWIWMRVCDJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003484000018261213 +# MSLevel = MS2 +# IonizedPrecursorMass = 244.0928 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +112.0504 100 +112.0806 3.090157 +112.099 1.774753 +112.1236 0.839354 +112.1483 1.636948 +112.1824 0.154508 +112.1986 0.175387 +112.2301 0.133628 +112.2663 0.125277 +112.2959 0.087694 +112.3289 0.250553 +112.3412 0.16286 +112.356 0.083518 +112.3706 0.116925 +112.3861 0.167036 +112.3975 0.108573 +112.4137 0.271433 +112.4427 0.23385 +112.4607 0.179563 +112.4822 0.121101 +112.5 0.14198 +112.5274 0.129453 +112.5431 0.087694 +112.5576 0.121101 +112.5805 0.146156 +112.6108 0.087694 +112.6753 0.129453 +112.6851 0.154508 +112.7225 0.125277 +112.7443 0.09187 +112.8412 0.137804 +112.9954 0.087694 +113.0534 0.175387 +113.1043 0.125277 +115.0393 0.150332 + +# SampleName = CHELIDONINE +# InChI = InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 +# InChIKey = GHKISGDRQRSCII-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001291999979002867 +# MSLevel = MS2 +# IonizedPrecursorMass = 354.1336 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000001000001001000000010110000001001110110011000100110100001111011110001000011110011110101011011111111111000000000000000000000000000 +103.0574 1.964637 +115.0556 2.210216 +131.0475 4.56778 +135.0427 18.320236 +143.0478 2.210216 +146.06 1.915521 +148.0574 1.178782 +149.0193 1.473477 +159.042 3.634578 +160.0729 1.473477 +161.0554 3.045187 +161.0639 1.08055 +163.0374 16.011788 +173.0567 2.111984 +175.0588 1.031434 +176.0704 1.08055 +177.0663 1.964637 +178.0712 1.964637 +179.0826 8.742633 +187.0459 1.178782 +188.0655 9.577603 +189.0682 81.090373 +189.1053 2.652259 +189.123 1.277014 +189.1373 1.473477 +189.1949 1.277014 +190.076 2.1611 +191.0876 4.223969 +201.0676 2.701375 +205.0631 5.009823 +207.0781 8.693517 +207.117 1.08055 +209.0602 1.620825 +217.0623 54.518664 +217.0973 3.24165 +217.1358 1.473477 +218.0676 1.719057 +219.0764 8.349705 +222.068 2.013752 +235.0715 8.644401 +237.0892 8.939096 +245.0541 4.764244 +245.0663 1.719057 +246.0686 3.388998 +247.073 100 +247.1108 2.799607 +247.1324 3.536346 +247.1566 1.08055 +247.2144 1.129666 +247.2614 1.031434 +248.0821 1.129666 +250.0593 1.031434 +263.0655 2.357564 +265.0863 8.497053 +275.0688 78.978389 +275.1179 3.48723 +275.1483 1.522593 +277.0914 1.031434 + +# SampleName = Demecolcine +# InChI = InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3 +# InChIKey = NNJPGOLRFBJNIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05110000000740911 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.1806 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000100000000000011001000001010011001001110010100010001100000100000011011011111110111111111111000000000000000000000000000 +250.0969 0.332336 +256.1005 0.36557 +267.1031 0.498504 +268.1142 0.398804 +270.1147 0.36557 +272.0996 0.764374 +278.091 1.163177 +279.1013 0.598205 +279.1331 0.382187 +282.1225 0.864074 +284.1075 0.78099 +285.1106 0.864074 +287.1188 0.382187 +295.0937 0.73114 +298.1202 0.348953 +299.1256 1.113327 +300.097 0.614822 +301.1433 1.611831 +307.1122 0.41542 +308.1268 1.82785 +308.1401 0.498504 +309.1278 1.395813 +310.1155 5.932203 +310.1577 0.398804 +310.1874 0.348953 +311.1282 0.73114 +312.1555 2.60884 +313.113 0.398804 +313.1454 1.495513 +315.1236 3.555999 +323.145 0.664673 +323.1555 0.531738 +324.1282 0.78099 +325.1257 1.196411 +326.1098 2.176803 +326.1249 0.864074 +326.1487 0.465271 +329.1392 0.515121 +340.1532 10.618146 +340.2 0.498504 +341.1379 6.181456 +341.1684 0.515121 +341.2005 0.481888 +342.1358 0.947159 +344.1495 1.861083 +354.1695 1.445663 +357.155 1.412429 +372.1804 100 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0039440000136892195 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.1547 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +122.8051 3.369434 +141.0307 4.33213 +143.0469 8.904934 +145.0657 100 +145.1065 3.249097 +145.179 2.527076 +158.0778 2.76775 +159.0805 17.448857 +169.0398 3.489771 +183.0773 12.515042 +197.0932 4.091456 +198.1039 3.730445 +235.0787 2.888087 +251.1052 3.489771 +254.1479 4.211793 +269.1562 31.407942 + +# SampleName = Cholic acid +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) +# InChIKey = BHQCQFFYRZLCQQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0016199999777199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.2803 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +164.9669 0.63834 +280.4598 0.398963 +327.2786 0.418911 +343.2611 0.498703 +389.27 0.678237 +407.2777 100 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 +# InChIKey = JYGXADMDTFJGBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +119.0852 2.977667 +121.0646 10.049628 +123.0821 2.605459 +201.1317 3.970223 +225.1658 2.729529 +231.1322 2.48139 +241.156 5.086849 +243.1715 2.605459 +249.1654 2.853598 +251.1319 2.48139 +267.1681 8.808933 +267.1905 3.101737 +269.1835 3.225806 +281.1842 3.101737 +291.1538 2.605459 +291.1834 3.473945 +297.1805 7.444169 +309.1841 8.684864 +327.1823 3.225806 +327.201 14.764268 +345.204 9.305211 +363.2149 100 + +# SampleName = (+/-)-Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 +# InChIKey = PFTAWBLQPZVEMU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799999947398 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.0717 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +105.0344 6.238859 +107.0513 3.743316 +108.0256 5.347594 +109.0292 97.682709 +109.0502 4.456328 +121.0291 16.934046 +123.0455 56.506239 +123.0752 4.099822 +125.0228 100 +135.0392 5.882353 +137.0241 50.089127 +138.0297 9.090909 +139.0368 9.447415 +139.0486 3.743316 +145.0298 8.377897 +149.023 30.124777 +150.0349 7.130125 +151.0396 62.923351 +159.0445 9.447415 +160.0475 11.229947 +161.0587 26.203209 +161.0741 4.456328 +162.0313 5.882353 +163.041 13.012478 +164.0097 13.903743 +165.0198 20.677362 +166.0286 6.238859 +167.032 9.269162 +173.0572 5.882353 +174.0557 6.238859 +175.0413 18.003565 +175.0682 3.743316 +177.0549 16.221034 +179.0313 33.511586 +179.0651 8.199643 +181.0497 5.16934 +181.064 4.456328 +185.0623 6.951872 +187.0402 43.315508 +188.0431 6.951872 +188.0535 10.87344 +192.8596 4.099822 +202.0674 13.368984 +203.0716 95.543672 +203.3535 4.099822 +204.9857 3.743316 +205.0479 45.454545 +212.041 5.16934 +217.0478 7.486631 +217.086 5.7041 +217.1104 5.16934 +221.0794 20.142602 +227.074 16.399287 +229.05 6.417112 +231.0314 5.347594 +245.0812 89.304813 +245.1317 4.991087 +247.0676 6.060606 +277.9751 10.695187 +289.0725 45.632799 + +# SampleName = Cholic acid +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) +# InChIKey = BHQCQFFYRZLCQQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0016199999777199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.2803 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +102.9636 0.90809 +198.156 0.660429 +343.2593 0.577876 +343.2775 0.632911 +345.2822 1.651073 +389.2737 0.853054 +407.2779 100 + +# SampleName = Primuliten +# InChI = InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H +# InChIKey = IYBLVRRCNVHZQJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0703 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +137.0242 2.314991 +161.0087 2.314991 +239.0695 100 + +# SampleName = Jasmonic acid +# InChI = InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15) +# InChIKey = ZNJFBWYDHIGLCU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029564000016080172 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.1329 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000100000000000000100001001000010001000101000100001001111001000100100010011001010110101100011000000000000000000000000000 +107.0869 12.628866 +109.0652 13.917526 +113.0576 8.247423 +123.0455 5.927835 +133.0993 100 +135.0799 8.505155 +137.0572 20.103093 +147.1133 37.371134 +149.0959 9.278351 +151.1103 60.824742 +155.0681 11.85567 +156.4103 6.443299 +165.1236 7.731959 +193.1192 18.298969 +211.1278 19.845361 + +# SampleName = Cholic acid +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) +# InChIKey = BHQCQFFYRZLCQQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0016199999777199992 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.2803 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +195.1796 3.16687 +201.1297 2.801462 +205.1593 4.384896 +215.5872 2.679659 +223.1675 3.288672 +231.1767 5.968331 +233.1956 3.775883 +249.1811 5.481121 +251.1959 7.917174 +271.2075 3.288672 +287.1975 4.141291 +289.2163 24.238733 +325.2481 12.545676 +327.2679 4.384896 +335.247 3.288672 +341.2449 6.455542 +343.2621 31.303289 +345.2672 3.897686 +345.2866 12.058465 +353.2491 12.058465 +369.2315 3.045067 +405.2739 6.211937 +407.2531 2.679659 +407.2772 100 + +# SampleName = Psoralen +# InChI = InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H +# InChIKey = ZCCUUQDIBDJBTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029948000019430765 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.0390 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010000001011010001000000010000001001010100000000010000011110001010100101001111000000000000000000000000000 +102.0488 17.706821 +103.0546 60.812772 +103.0818 4.78955 +115.0532 34.25254 +115.0637 3.483309 +131.0485 100 +131.0849 5.224964 + +# SampleName = Picrotoxinin +# InChI = InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3 +# InChIKey = PIMZUZSSNYHVCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01223199996047697 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0874 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000100100100000000000100000000000000010000001000000001000001000100000010000010000001011010011001000100110001001001100001000110110010110011010110101100111000000000000000000000000000 +123.0442 2.946274 +137.0575 2.859619 +143.0865 3.466205 +159.1176 40.034662 +161.0876 4.07279 +175.1146 19.410745 +188.082 18.717504 +201.0928 4.07279 +203.1082 100 +203.1453 3.119584 +203.171 2.686308 +247.0946 3.55286 +264.251 2.686308 +291.0881 11.091854 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) +# InChIKey = UHDGCWIWMRVCDJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.044516000002658984 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0782 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +100.3533 7.672634 +109.0416 100 +109.0709 5.370844 +152.0469 24.808184 +206.7925 12.787724 +242.0769 69.565217 + +# SampleName = Demecolcine +# InChI = InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3 +# InChIKey = NNJPGOLRFBJNIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05110000000740911 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.1806 +# NumPeaks = 175 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000100000000000011001000001010011001001110010100010001100000100000011011011111110111111111111000000000000000000000000000 +137.0628 13.14554 +148.0496 11.267606 +149.0543 15.023474 +152.0591 10.798122 +153.0683 17.370892 +164.0658 13.615023 +164.0756 12.206573 +165.0677 53.99061 +166.078 16.901408 +167.0855 15.492958 +169.0664 33.802817 +176.0771 17.840376 +177.0612 12.206573 +178.081 23.004695 +179.0863 20.657277 +181.0651 46.478873 +181.1018 10.328638 +182.072 28.169014 +183.0824 9.389671 +185.0604 9.859155 +188.0794 10.798122 +192.0656 12.676056 +192.0809 15.492958 +193.0633 14.553991 +194.0803 12.676056 +195.0795 46.00939 +196.0781 17.370892 +197.0581 50.234742 +198.0613 20.187793 +199.0739 21.126761 +205.0646 23.943662 +206.0709 11.267606 +207.0805 64.319249 +208.0878 29.107981 +208.107 11.267606 +209.0591 47.887324 +209.0962 30.985915 +210.0713 18.309859 +210.0991 9.389671 +211.067 20.657277 +211.0799 27.699531 +212.0783 15.962441 +213.0909 32.86385 +215.068 9.859155 +217.0702 9.389671 +219.0777 25.821596 +220.085 18.779343 +220.111 18.779343 +221.0567 21.126761 +221.0864 14.084507 +221.1107 10.328638 +222.0628 14.553991 +222.0802 18.309859 +222.1026 13.615023 +223.0756 81.690141 +224.0478 12.676056 +224.0826 68.075117 +225.0537 30.985915 +225.0909 36.619718 +226.0639 15.023474 +226.1008 18.309859 +227.0683 46.00939 +227.0853 9.389671 +229.0827 19.71831 +233.0599 38.028169 +234.0598 16.431925 +234.0858 10.798122 +235.0749 88.732394 +235.0981 9.389671 +236.0426 14.553991 +236.0817 29.107981 +236.1104 11.737089 +237.0475 15.492958 +237.0928 54.929577 +238.0957 10.328638 +239.0678 24.882629 +239.0971 95.774648 +240.0751 28.169014 +240.0973 13.615023 +240.1088 17.840376 +241.0854 84.037559 +242.0609 18.309859 +242.096 14.553991 +243.0581 10.798122 +247.0702 18.779343 +247.0949 14.084507 +248.0979 25.352113 +249.058 22.065728 +249.0874 21.596244 +250.0798 33.802817 +250.1247 20.187793 +251.0704 35.211268 +251.0823 23.004695 +251.1056 24.882629 +252.0759 18.779343 +252.0916 22.535211 +253.0507 11.267606 +253.0897 47.41784 +254.0769 32.394366 +254.1132 28.638498 +255.0657 24.413146 +255.0938 37.089202 +256.0719 14.553991 +256.1049 38.497653 +257.0862 17.840376 +259.0892 16.431925 +262.0878 15.492958 +263.0605 18.309859 +263.0747 26.760563 +264.0745 13.14554 +264.0982 59.15493 +264.1183 12.206573 +265.0869 59.15493 +266.0861 14.084507 +266.1007 10.328638 +266.1181 34.2723 +267.0666 28.638498 +267.0963 84.976526 +268.0731 64.319249 +268.0958 23.474178 +268.1165 12.206573 +269.0793 44.131455 +269.1132 10.328638 +270.0866 21.596244 +270.1159 9.859155 +272.0966 12.676056 +276.1041 13.14554 +277.0821 17.840376 +277.1044 12.676056 +278.0788 27.230047 +278.1091 33.802817 +279.0599 12.206573 +279.0776 16.901408 +279.0957 16.901408 +279.1143 26.760563 +280.067 9.859155 +280.0843 10.798122 +280.1103 22.065728 +280.142 11.737089 +281.0431 20.187793 +281.0818 32.394366 +281.1103 24.413146 +282.0742 12.206573 +282.1151 100 +283.0946 41.314554 +283.1251 9.859155 +284.0865 13.14554 +284.1008 11.267606 +285.0798 13.14554 +286.0983 12.206573 +287.092 17.370892 +292.0941 26.760563 +293.0858 25.821596 +294.0808 22.535211 +294.1098 22.065728 +295.0581 12.206573 +295.0962 84.037559 +296.0696 15.023474 +296.0865 9.859155 +296.1293 59.15493 +298.1101 18.779343 +298.1437 10.798122 +299.1042 13.615023 +306.1137 12.676056 +308.0913 9.389671 +308.1282 10.798122 +309.0964 42.253521 +309.1311 15.962441 +310.1128 61.502347 +311.0874 40.84507 +312.091 10.798122 +313.1158 13.14554 +314.1395 10.328638 +324.1207 28.638498 +342.1223 13.14554 + +# SampleName = Thymidine +# InChI = InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) +# InChIKey = IQFYYKKMVGJFEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004452000013088764 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0830 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111100001011110001111011100011110110010101011111111110111000000000000000000000000000 +104.4793 1.97119 +108.047 2.12282 +125.0353 8.112206 +150.0542 2.57771 +151.0504 24.033359 +168.0657 1.97119 +240.8697 1.895375 +241.0822 100 + +# SampleName = Rhein +# InChI = InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) +# InChIKey = FCDLCPWAQCPTKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011975999939295434 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0248 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000001011100010000100110011110001010100101001111000000000000000000000000000 +119.0338 1.084885 +137.8924 0.469139 +158.9738 0.351855 +167.0483 0.381176 +182.036 0.454479 +183.0448 20.334262 +183.0806 1.187509 +210.0298 0.366515 +211.0396 15.93608 +211.0722 0.645067 +211.0862 0.454479 +212.722 0.307873 +213.0689 0.307873 +238.9828 0.337194 +239.0338 100 +239.0773 3.797097 +239.1068 1.084885 +239.179 1.554024 +239.2429 0.615745 +239.2759 0.351855 +239.369 0.337194 +239.3828 0.322533 +239.4184 0.322533 +239.4934 0.439818 +239.5227 0.351855 +239.5858 0.601085 +239.6484 0.542442 +239.7173 0.337194 +239.7446 0.322533 +239.7743 0.498461 +240.0053 0.307873 +240.041 0.527782 +260.7827 0.337194 +273.9998 0.542442 +283.0289 4.163612 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 +# InChIKey = QUQPHWDTPGMPEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.053611999874192406 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.1971 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +129.0559 9.966405 +153.0162 14.333707 +179.0328 4.479283 +195.0273 7.614782 +263.0519 11.086226 +281.0596 5.487122 +281.0871 2.351624 +285.0624 2.239642 +303.0835 100 +303.1238 2.911534 +303.1389 3.135498 +303.1632 2.68757 +345.0979 4.81523 +369.0887 6.718925 +413.1096 6.942889 +431.1414 3.359462 +449.1452 2.575588 +465.1555 2.575588 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 +# InChIKey = JYGXADMDTFJGBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.2020 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +116.9298 1.742696 +221.0612 1.742696 +234.5578 1.640185 +272.5323 1.281394 +297.1539 5.791902 +301.1916 1.178883 +306.5097 1.025115 +315.158 2.255254 +315.1734 1.588929 +331.1903 100 +331.2468 3.895438 +331.3096 1.127627 +331.3634 1.127627 +332.0208 1.025115 +343.1863 1.742696 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 +# InChIKey = JYGXADMDTFJGBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.2020 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +106.7645 3.080569 +116.93 4.028436 +125.0583 8.530806 +135.4193 1.974724 +189.0905 18.64139 +196.6881 2.053712 +243.1448 1.895735 +282.1256 19.115324 +287.1604 1.737757 +290.6498 1.974724 +297.15 50.947867 +297.1844 3.554502 +297.2038 2.132701 +308.2317 1.816746 +313.1869 3.00158 +315.1567 19.510269 +315.1806 1.895735 +315.2091 1.895735 +331.1893 100 +331.2263 3.475513 +331.2483 4.028436 +331.2753 3.238547 +331.3588 1.816746 +332.1059 1.579779 +354.5234 6.319115 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 +# InChIKey = JYGXADMDTFJGBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.048059999983252055 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.2020 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +107.0433 8.797654 +107.0497 7.331378 +116.9251 16.715543 +123.0792 19.941349 +125.0635 66.27566 +135.0839 10.557185 +149.0591 6.451613 +161.0983 12.609971 +174.0604 8.504399 +174.0704 10.26393 +178.8424 8.504399 +189.0901 18.475073 +267.1347 10.26393 +282.1243 100 +282.1608 6.451613 +295.1316 6.158358 +297.1501 31.671554 +300.3515 9.384164 +315.1446 5.865103 + +# SampleName = Bergamottin +# InChI = InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3 +# InChIKey = DBMJZOMNXBSRED-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1591 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000010100000010000010000001011010001001100110110101001011111000000011011011111011011110101101111000000000000000000000000000 +147.0391 9.827357 +159.0421 7.038513 +203.0324 100 +203.0735 3.585657 + +# SampleName = Picrotoxinin +# InChI = InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3 +# InChIKey = PIMZUZSSNYHVCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01223199996047697 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.0874 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000100100100000000000100000000000000010000001000000001000001000100000010000010000001011010011001000100110001001001100001000110110010110011010110101100111000000000000000000000000000 +105.07 1.216909 +106.04 0.533732 +107.0534 1.216909 +108.0209 3.437233 +109.0289 100 +109.0606 2.519214 +109.0769 1.216909 +109.1268 1.665243 +109.3916 0.661827 +119.0821 0.640478 +121.0667 0.789923 +122.0361 1.366354 +123.0454 3.992314 +129.0646 1.451751 +131.0863 0.555081 +133.0636 0.533732 +133.1021 1.323655 +135.0445 1.152861 +135.0765 0.533732 +136.0532 0.57643 +143.085 0.768574 +146.0714 0.725875 +147.072 0.619129 +148.053 0.555081 +157.0977 0.683177 +159.1146 2.561913 +161.0977 0.704526 +170.0726 0.555081 +173.0589 0.982067 +173.0962 0.811272 +175.1141 3.949616 +185.0974 1.046114 +188.0833 1.345004 +201.0902 0.832622 +203.1111 3.095645 +214.3075 0.640478 +252.8039 0.533732 +255.7179 0.533732 +280.9578 0.619129 +291.0975 0.533732 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.060996000030399955 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.1023 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +144.0732 1.718009 +155.0567 1.718009 +169.0769 8.353081 +170.084 43.305687 +170.1195 2.191943 +198.0784 100 +198.1126 3.791469 +198.1312 2.606635 +198.2083 1.421801 +213.1012 97.156398 + +# SampleName = Rhein +# InChI = InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) +# InChIKey = FCDLCPWAQCPTKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011975999939295434 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0248 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000001011100010000100110011110001010100101001111000000000000000000000000000 +127.0523 0.945946 +137.0383 3.135135 +139.0557 2.189189 +154.0383 3.243243 +155.0399 0.702703 +155.05 4.297297 +165.0345 9.081081 +167.0528 6.486486 +182.037 9.891892 +183.0444 100 +183.0742 1.027027 +183.1121 1 +183.1341 0.540541 +183.1475 0.918919 +183.1696 1.243243 +183.1913 0.594595 +183.2315 0.594595 +183.4946 0.594595 +193.0325 0.945946 +201.0663 0.567568 +209.019 0.648649 +210.0328 4.081081 +211.0386 27.459459 +211.0836 1.135135 +239.0334 5.027027 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0713 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +107.0522 0.91623 +114.046 1.614311 +115.0543 27.966841 +115.0898 1.13438 +117.034 19.066318 +119.05 11.823735 +130.966 0.91623 +131.0539 1.745201 +135.5332 1.17801 +139.0506 1.00349 +139.059 1.701571 +141.0709 1.963351 +142.0416 2.006981 +143.0498 100 +143.0879 4.275742 +143.1086 1.614311 +143.1606 1.788831 +152.0631 1.483421 +156.0585 3.315881 +157.0622 2.879581 +159.0818 1.308901 +167.0506 3.359511 +170.037 1.04712 +180.0563 4.537522 +181.0667 7.198953 +182.0732 3.141361 +183.0456 1.745201 +183.0847 1.13438 +184.0558 2.094241 +185.0504 3.097731 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +# InChIKey = RHGKLRLOHDJJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272400005016607 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.1030 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +113.0711 81.904762 +113.0776 13.333333 +114.0574 30.952381 +115.0859 33.333333 +116.0702 26.666667 +159.0755 100 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +103.0529 2.304965 +105.0302 1.477541 +129.0323 1.713948 +147.0424 1.891253 +153.0186 7.033097 +176.9878 4.137116 +255.0628 100 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 +# InChIKey = QUQPHWDTPGMPEX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0056119999953807564 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.1825 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +107.0131 1.24929 +107.0196 0.823396 +125.0261 5.735378 +134.0324 1.959114 +135.043 0.653038 +139.0406 1.24929 +150.9998 2.186258 +152.0145 0.823396 +158.03 1.277683 +164.0117 5.650199 +164.8089 0.596252 +173.0635 1.618399 +174.0311 2.356616 +174.0491 0.880182 +175.0084 0.965361 +185.0171 0.795003 +187.0314 0.653038 +187.8717 1.504827 +198.0345 0.795003 +199.0347 2.668938 +200.0532 1.448041 +200.51 1.930721 +201.0124 1.703578 +201.0346 0.624645 +206.0289 0.880182 +211.308 0.681431 +215.0178 0.624645 +215.0418 0.993754 +215.0704 1.220897 +216.0473 1.362862 +217.0434 1.561613 +227.0254 0.624645 +229.0136 0.908575 +233.082 0.738217 +240.0433 0.795003 +240.0604 0.823396 +241.0564 1.590006 +242.0563 9.284497 +243.8114 0.653038 +251.2224 0.653038 +257.0798 3.776263 +258.0486 2.896082 +267.025 1.334469 +268.0417 0.851789 +269.0334 0.596252 +279.6739 0.567859 +283.0487 0.624645 +283.069 1.419648 +286.0473 10.306644 +286.0909 0.965361 +286.2392 0.965361 +287.0545 0.596252 +291.0745 0.880182 +292.0373 0.738217 +300.0585 0.738217 +301.0701 100 +301.1149 2.668938 +301.136 1.675185 +301.1641 1.590006 +301.1874 1.164111 +301.2308 2.526973 +301.3153 0.880182 +301.3676 1.022147 +301.4187 1.618399 +301.603 1.164111 +301.6402 0.851789 +301.7316 0.936968 +302.0726 1.050539 +302.1372 0.880182 +303.0761 0.738217 +310.0502 1.760363 +311.0427 0.567859 +325.0735 2.356616 +332.9801 0.653038 +343.0952 1.24929 +367.0865 0.596252 +401.0383 0.795003 +432.7707 0.738217 +438.9886 0.624645 +475.9886 0.567859 +483.6848 0.738217 +488.3331 0.880182 +546.9826 4.0318 +551.6568 1.220897 + +# SampleName = Shikimic acid +# InChI = InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12) +# InChIKey = JXOHGGNKMLTUBP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 173.0455 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011000000000000000001000100000000000011100000001000010000000100000000001001100011000000110010010001010110101000111000000000000000000000000000 +101.0231 1.623188 +111.0108 3.362319 +111.0448 100 +111.0717 2.202899 +111.0958 1.507246 +111.1421 1.275362 +113.0251 3.884058 +129.0198 10.376812 +129.0554 5.855072 +131.8143 1.217391 +137.0237 69.391304 +137.058 2.550725 +137.0799 1.217391 +143.0359 12.753623 +154.9467 2.724638 +155.036 34.434783 +161.1449 1.565217 +172.9605 1.623188 +173.0448 46.318841 + +# SampleName = Strychnine +# InChI = InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 +# InChIKey = QMGVPVSNSZLJIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003943999956845801 +# MSLevel = MS2 +# IonizedPrecursorMass = 335.1754 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100010010110010010001111110001000111100001101110000111001001011000111101101011111111011111000000000000000000000000000 +130.0612 10.15625 +144.0801 18.75 +156.0807 37.109375 +168.086 8.203125 +180.0771 8.203125 +181.0737 7.8125 +184.0727 100 +194.0949 19.921875 +198.086 10.15625 +207.0994 8.203125 +220.0733 12.890625 +222.0891 22.65625 +235.1343 9.375 +264.0996 13.28125 +335.174 54.296875 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.060996000030399955 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.1023 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +169.0725 1.382887 +170.0798 3.802939 +198.0789 6.784788 +213.1013 100 + +# SampleName = Picrotin +# InChI = InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3 +# InChIKey = RYEFFICCPKWYML-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.023084000019935047 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.0980 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000100100100000000000000000000000000000000001000000001000001010000000010000010000001010010011001000100010001001001100011000110111010110011010110101100111000000000000000000000000000 +107.0516 6.262511 +109.0291 44.15213 +109.0651 10.980841 +109.1264 0.600515 +110.0346 5.404633 +111.0447 42.522162 +111.0805 1.68716 +117.0685 1.715756 +119.0847 1.201029 +121.0629 3.460109 +122.0353 2.144695 +123.0452 1.801544 +123.0755 0.600515 +125.0612 5.747784 +127.0774 3.603088 +128.9418 1.801544 +130.0393 1.715756 +130.0525 1.344009 +131.0881 1.172434 +133.0664 1.629969 +134.0387 0.714898 +135.0436 5.77638 +135.0813 7.091793 +137.0243 100 +137.061 6.119531 +137.0791 2.373463 +137.1002 2.945382 +137.1341 1.429797 +137.9129 0.629111 +138.0343 1.05805 +139.0423 1.000858 +143.0456 2.144695 +145.0666 4.889906 +146.034 0.629111 +148.0184 0.714898 +148.0583 1.515585 +151.0417 1.401201 +151.1139 0.600515 +155.0305 1.83014 +161.0608 8.178439 +161.0947 1.629969 +163.0752 11.009437 +163.0993 0.800686 +163.1157 0.629111 +165.0932 0.857878 +167.0445 0.600515 +171.0649 4.546754 +171.0817 0.829282 +174.0276 1.887332 +175.1128 7.263369 +177.0906 1.401201 +177.1259 7.835287 +177.1363 0.886474 +179.0699 4.403775 +185.0942 1.201029 +187.0742 0.600515 +188.0907 0.886474 +189.0547 8.921933 +190.0541 0.571919 +193.122 24.020589 +193.1584 1.344009 +201.0896 0.657707 +203.1058 5.233057 +205.0952 0.943666 +207.0668 10.980841 +207.1063 0.800686 +208.0731 0.743494 +216.1212 1.858736 +219.0823 1.029454 +219.1019 5.461824 +221.0821 0.629111 +221.1218 1.286817 +223.0481 0.857878 +236.9523 0.571919 +237.1119 15.813554 +237.1632 0.686303 +251.0576 2.516443 +251.1283 0.886474 +265.1148 0.800686 +281.1004 2.859594 +309.0968 20.817844 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04844000002890425 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0877 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +110.071 3.837405 +138.0655 32.341015 +138.1057 0.840669 +138.1742 0.534072 +195.0864 100 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046248000018067614 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1285 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +117.0686 0.600209 +130.0662 1.096033 +131.0725 1.043841 +143.0719 2.139875 +148.0715 0.678497 +158.058 0.704593 +159.066 3.966597 +159.0862 0.652401 +162.0902 0.574113 +173.0783 1.356994 +174.0892 100 +174.1258 0.887265 +174.1358 0.887265 +174.1547 2.661795 +174.1748 0.808977 +174.2106 1.878914 +174.2968 0.548017 +174.412 0.548017 +198.0916 0.730689 +216.1011 4.41023 +233.1226 1.017745 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046248000018067614 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1285 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +103.0575 2.278083 +115.0527 2.710134 +117.0688 0.824823 +130.061 1.335428 +130.068 2.788688 +131.0717 8.798115 +131.0839 0.942655 +142.0652 4.477612 +143.0709 9.858602 +144.0813 3.731343 +146.0973 2.120974 +147.0708 0.981932 +158.0617 1.335428 +159.0666 33.228594 +159.105 1.099764 +174.0897 100 +174.1273 4.516889 +174.1484 2.278083 +174.167 0.824823 +174.2124 1.492537 +216.0975 1.924588 +216.1043 1.492537 + +# SampleName = Histidine +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +# InChIKey = HNDVDQJCIGZPNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04747200000565499 +# MSLevel = MS2 +# IonizedPrecursorMass = 156.0768 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +111.9856 38.867925 +114.9471 100 +155.9809 7.924528 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +103.0538 81.105991 +105.0325 35.483871 +125.0218 18.894009 +129.0314 29.493088 +139.0527 12.903226 +152.0596 48.387097 +153.0181 100 +153.0671 13.364055 +181.0627 11.520737 +255.0659 30.414747 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012996000009479758 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0877 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +137.4207 0.466989 +168.0688 4.927536 +168.1042 0.338164 +195.0551 1.046699 +196.0291 0.386473 +196.0634 100 +196.105 4.202899 +196.1654 0.853462 +196.1949 1.288245 +196.2169 0.354267 +196.249 0.386473 +196.3067 0.354267 +196.412 0.547504 +196.5241 0.354267 +196.63 0.37037 +196.8204 0.37037 +197.0689 0.338164 +197.8538 0.37037 +211.0866 4.589372 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0720 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +137.0806 2.481122 +138.0666 23.300971 +163.0563 7.227616 +181.0704 100 +181.113 2.481122 + +# SampleName = Histidine +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +# InChIKey = HNDVDQJCIGZPNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.280000152652065E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0622 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +100.358 0.167343 +108.0565 4.011156 +108.0917 0.157201 +109.0394 3.544625 +109.0658 0.182556 +110.047 0.197769 +110.0714 9.23428 +110.0983 0.314402 +110.1186 0.126775 +110.1706 0.167343 +110.2952 0.106491 +118.0409 1.997972 +122.9389 0.162272 +126.2602 0.167343 +136.0513 7.626775 +136.0882 0.314402 +136.4166 0.106491 +136.7616 0.121704 +137.0351 23.904665 +137.066 0.476673 +137.0739 0.268763 +137.0997 0.385396 +137.1439 0.35497 +137.1654 0.167343 +137.2203 0.136917 +137.236 0.106491 +137.2909 0.111562 +137.3346 0.126775 +137.4025 0.121704 +153.2411 0.111562 +154.0617 100 + +# SampleName = Salicin +# InChI = InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2 +# InChIKey = NGFMICBWJRZIBI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.023084000019935047 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0980 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000000001001100011000011110011110001011010101001111000000000000000000000000000 +121.0283 6.892068 +123.0449 100 +191.2886 2.860858 +196.4743 2.990897 +284.2758 2.730819 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3 +# InChIKey = JUVIOZPCNVVQFO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014423999971313606 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.1489 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +139.0729 36.458333 +147.0449 6.770833 +151.0706 10.677083 +161.0948 6.25 +167.0695 46.354167 +177.047 6.25 +179.0689 26.822917 +189.0798 8.072917 +189.0924 27.604167 +191.0671 14.0625 +192.0769 78.645833 +192.1106 6.25 +193.0837 10.9375 +195.0769 18.75 +203.0664 37.5 +213.0902 100 +220.0643 7.03125 +241.0847 24.739583 +367.1418 8.333333 +395.1457 55.208333 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +100.4298 1.663586 +101.0395 55.341959 +101.0631 1.330869 +101.0901 0.850277 +101.1318 0.998152 +106.0032 0.998152 +107.0143 44.362292 +107.0411 1.219963 +114.0449 0.77634 +115.0559 23.327172 +115.0869 1.03512 +117.0335 4.547135 +119.0124 0.850277 +119.0499 71.977819 +119.0848 2.255083 +119.1245 1.146026 +119.1508 1.182994 +119.7731 1.109057 +121.0243 1.404806 +125.0377 3.881701 +127.0543 5.730129 +129.0374 1.589649 +132.0229 1.441774 +138.0473 1.81146 +139.054 7.874307 +141.0338 3.142329 +142.0464 1.182994 +143.0496 100 +143.0754 3.068392 +143.0831 1.03512 +143.0934 1.109057 +143.1031 1.146026 +143.1337 0.813309 +143.1609 1.478743 +143.2565 0.77634 +145.0285 57.375231 +145.0534 0.887246 +145.0625 1.700555 +147.0119 1.922366 +148.0147 0.813309 +150.9332 1.848429 +151.0036 5.212569 +152.0628 2.439926 +153.0733 1.663586 +155.0489 11.68207 +156.3393 0.739372 +157.0664 3.179298 +165.0321 1.219963 +165.0704 12.236599 +166.0431 0.850277 +167.0483 17.005545 +169.0344 2.181146 +169.0669 2.476895 +180.0553 3.401109 +181.0655 7.726433 +181.0834 0.998152 +183.0426 2.550832 +185.0644 5.286506 +194.0332 0.850277 +195.0454 1.367837 +197.0609 2.402957 +205.8429 1.072089 +207.0341 1.072089 +208.0512 5.730129 +209.0559 8.022181 +209.0668 1.700555 +211.0465 0.887246 +228.6876 1.330869 +235.0442 0.887246 +253.0478 12.310536 + +# SampleName = Histidine +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +# InChIKey = HNDVDQJCIGZPNO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -5.280000152652065E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.0622 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +106.0393 4.036909 +106.995 1.441753 +107.0202 1.441753 +108.0607 12.341407 +108.4412 1.153403 +108.5586 1.268743 +109.0375 18.512111 +109.0846 1.557093 +110.072 77.566321 +110.1055 1.787774 +110.1712 1.326413 +112.562 1.672434 +112.6568 1.326413 +118.0387 28.258362 +118.0671 1.441753 +118.3419 1.153403 +129.6159 1.499423 +136.0498 35.870819 +136.1597 1.557093 +137.003 1.153403 +137.0347 100 +137.0719 5.132641 +137.0874 2.652826 +137.1432 1.326413 +137.3026 1.326413 +137.476 1.153403 +140.8289 1.211073 +154.0373 3.517878 +154.0613 73.933103 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0014959999816710479 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.0720 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +108.0543 21.472393 +110.0707 74.846626 +135.0664 19.631902 +137.0823 30.06135 +138.0642 100 +138.0709 28.834356 +163.0588 46.625767 +181.0716 71.165644 + +# SampleName = Cycloheximide +# InChI = InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19) +# InChIKey = YPHMISFOHDHNIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1700 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000011110000010000010001011100101010100001111011000110110010110011010111111110111000000000000000000000000000 +107.0453 29.70297 +107.086 44.554455 +112.0393 13.861386 +121.0264 48.019802 +121.0669 14.356436 +121.0909 17.326733 +123.0768 13.861386 +125.0983 25.742574 +129.0631 16.336634 +131.0849 30.19802 +133.0564 11.881188 +133.1026 21.287129 +135.0774 16.336634 +135.1175 22.277228 +136.0754 16.831683 +137.0915 16.831683 +138.051 34.158416 +138.0891 12.376238 +143.0813 33.168317 +145.1022 18.316832 +147.0806 27.227723 +149.0629 21.782178 +149.0918 16.831683 +153.0575 16.831683 +153.0938 23.267327 +155.0828 28.712871 +156.0594 12.871287 +157.0983 39.60396 +159.1155 79.70297 +161.0904 15.841584 +161.1278 16.336634 +166.0924 10.39604 +169.0943 10.891089 +170.101 19.306931 +173.1288 60.39604 +175.1031 18.316832 +177.0834 17.821782 +177.1313 37.128713 +181.0427 15.841584 +183.1073 16.336634 +183.1221 14.851485 +187.0687 13.366337 +187.1105 74.752475 +189.0913 25.247525 +201.1293 49.50495 +202.1215 17.821782 +203.1362 18.316832 +205.1213 33.663366 +211.1065 39.60396 +218.1551 24.257426 +219.135 33.168317 +228.1361 11.386139 +229.1201 55.445545 +246.1492 44.059406 +247.1305 100 +264.1606 20.792079 + +# SampleName = Cycloheximide +# InChI = InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19) +# InChIKey = YPHMISFOHDHNIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01578400002699709 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1700 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000011110000010000010001011100101010100001111011000110110010110011010111111110111000000000000000000000000000 +105.07 82.222222 +107.0483 36.666667 +107.0839 31.111111 +107.0909 33.333333 +109.0985 31.111111 +115.0507 36.666667 +117.0705 84.444444 +119.0831 100 +121.0212 28.888889 +121.0665 27.777778 +121.1008 26.666667 +123.0455 66.666667 +127.0519 43.333333 +128.0602 25.555556 +129.0678 30 +131.0875 66.666667 +142.0761 44.444444 +143.0808 28.888889 +144.0932 44.444444 +159.0881 38.888889 +159.1148 35.555556 +170.1117 22.222222 + +# SampleName = Usnic acid +# InChI = InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3 +# InChIKey = CUCUKLJLRRAKFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02685200001906196 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0823 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000000010001000000001000000000100000010000010000001001010001000000110000000000001100010000110111011110011010100101101111000000000000000000000000000 +103.437 2.340234 +105.8617 2.610261 +139.0438 2.250225 +141.071 2.790279 +142.047 3.870387 +143.0844 1.980198 +145.0638 11.161116 +149.0573 1.980198 +159.0452 3.240324 +159.083 2.250225 +160.0514 5.580558 +161.0566 9.990999 +169.0679 3.60036 +170.0726 4.950495 +171.0421 10.441044 +173.055 3.690369 +185.0564 7.110711 +186.0276 4.050405 +187.0443 4.140414 +187.0797 3.870387 +188.0431 6.840684 +189.0542 27.0027 +189.0806 1.980198 +199.062 2.970297 +203.0745 9.0009 +203.9254 2.250225 +207.245 2.160216 +213.049 10.621062 +213.0678 3.060306 +214.02 3.060306 +214.0344 5.40054 +215.034 24.932493 +215.0531 3.240324 +215.9843 1.890189 +216.0411 2.520252 +216.0823 2.070207 +217.061 4.050405 +226.0652 1.890189 +229.047 42.394239 +231.0136 2.430243 +231.0639 51.125113 +231.1114 2.250225 +240.0361 2.790279 +241.0476 12.691269 +242.0651 2.970297 +243.0259 1.890189 +245.0404 4.050405 +255.0683 4.140414 +257.0421 37.083708 +257.1889 2.160216 +257.4896 2.160216 +259.0549 2.340234 +259.0782 2.070207 +262.6561 2.790279 +268.0323 1.890189 +269.0473 13.951395 +269.346 1.890189 +285.0408 12.961296 +286.0508 2.160216 +297.0778 3.690369 +299.045 2.160216 +299.0701 4.050405 +306.8661 3.060306 +313.0361 100 +313.087 6.480648 +313.1148 3.870387 +313.1378 2.430243 +314.2166 2.070207 +327.0465 6.120612 +327.1437 4.680468 +328.059 17.641764 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01721200001725265 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0666 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +106.0423 0.828829 +106.4527 0.276276 +107.0488 0.996997 +108.5559 0.24024 +119.0512 21.273273 +119.0803 0.528529 +119.0889 0.36036 +119.102 0.504505 +119.4995 0.24024 +136.0761 3.723724 +162.0514 0.288288 +163.0397 40.456456 +163.0752 1.369369 +163.0945 0.324324 +163.1298 0.396396 +163.1583 0.540541 +163.2274 0.456456 +163.294 0.264264 +163.4411 0.36036 +163.5873 0.24024 +163.7091 0.264264 +164.0121 0.264264 +180.0662 100 + +# SampleName = Hematoxylin +# InChI = InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2 +# InChIKey = WZUVPPKBWHMQCE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799994263056 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0717 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000000000010100001010010011000100110000000000011100011000011110011110001011010101001111000000000000000000000000000 +105.039 3.85906 +109.0311 7.38255 +111.012 4.362416 +123.0091 8.221477 +123.0405 3.355705 +125.0225 6.711409 +151.0439 6.040268 +161.0222 6.375839 +163.0336 8.389262 +164.0106 9.899329 +173.06 4.026846 +174.0269 4.865772 +175.0382 8.892617 +175.1381 3.355705 +179.0359 63.590604 +197.0599 6.040268 +211.0742 4.362416 +226.0324 3.691275 +235.2418 4.026846 +237.0637 3.85906 +241.045 5.536913 +243.028 6.711409 +244.0357 6.543624 +245.5208 4.194631 +255.0634 6.711409 +257.0438 6.208054 +258.0628 3.691275 +283.0608 24.161074 +300.0662 7.04698 +301.0712 100 + +# SampleName = CAFFEIC ACID +# InChI = InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +# InChIKey = QAIPRVGONGVQAS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0350 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000000000000000000001000000000000010000000001001100010000000110011010001010100101001111000000000000000000000000000 +107.05 1.270691 +134.0337 2.59154 +134.0408 1.086775 +135.0449 100 +135.0804 2.875773 +135.1216 0.8527 +135.1531 1.30413 +135.4627 0.618626 +179.0348 49.757566 + +# SampleName = Lithocholic acid +# InChI = InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27) +# InChIKey = SMEROWZSTRWXGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0691399999936948 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2904 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000101010111011010110101100111000000000000000000000000000 +216.9965 1.785714 +221.288 0.586735 +293.2045 0.739796 +374.9828 2.423469 +375.0103 0.688776 +375.1813 0.663265 +375.289 100 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +101.0409 0.138063 +107.0128 2.186741 +107.0418 0.100207 +107.1088 0.04899 +111.0157 0.04899 +115.0556 0.131383 +119.0499 0.432004 +121.0314 0.084619 +125.0353 0.064578 +139.0544 0.198187 +143.0488 2.943862 +143.0875 0.122475 +145.0273 1.307146 +145.0396 0.073485 +145.063 0.055671 +148.0146 0.387467 +151.0027 0.75044 +151.0334 0.055671 +153.0708 0.463179 +155.0468 0.209321 +157.0567 0.046763 +157.0654 0.167012 +165.0693 0.732625 +167.0492 0.505489 +169.0667 0.080166 +175.0063 0.064578 +180.0576 0.910771 +181.065 1.120093 +181.0991 0.069032 +183.0455 0.23827 +185.0603 1.051061 +187.0394 0.213775 +191.0528 0.046763 +197.0561 0.102434 +197.0709 0.044536 +208.0521 0.318436 +208.9878 0.064578 +209.0599 4.019418 +209.1033 0.102434 +209.1181 0.100207 +209.1973 0.04899 +211.0377 0.899637 +211.0596 0.053444 +219.3557 0.051217 +225.0555 0.46986 +232.3946 0.046763 +253.0038 0.055671 +253.0499 100 + +# SampleName = Cycloheximide +# InChI = InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19) +# InChIKey = YPHMISFOHDHNIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032216000022344815 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1554 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000011110000010000010001011100101010100001111011000110110010110011010111111110111000000000000000000000000000 +110.0245 27.855205 +110.0573 0.860537 +110.1222 0.579927 +112.044 0.991488 +123.0816 0.617342 +125.0977 5.153868 +151.1136 2.132635 +154.0504 100 +154.0881 3.068001 +154.1385 0.757647 +154.1656 1.421757 +154.7631 0.505098 +177.1279 0.551866 +244.824 0.551866 +262.1438 1.374988 +280.1547 4.255916 + +# SampleName = Melatonin +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +# InChIKey = DRLFMBDRBRZALE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017520000028525828 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.1139 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001001000010000001111001000110001001011110011110110011100010000011100111001111111011111111111000000000000000000000000000 +116.0494 0.54315 +144.0446 95.443573 +144.0884 0.895192 +144.0966 1.106417 +144.13 0.613559 +144.1563 1.518809 +145.0526 53.429893 +145.0896 2.082076 +145.1655 0.764434 +157.0503 1.367934 +216.0895 100 +216.1334 2.695635 +216.1529 0.704084 +216.1782 1.036009 +216.2246 1.237176 +216.2553 0.563267 +216.3695 0.683967 +216.4098 0.523034 +216.6174 0.78455 +218.9087 0.54315 +231.1118 2.997385 + +# SampleName = Hydroquinidine +# InChI = InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 +# InChIKey = LJOQGZACKSYWCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004071999967436568 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.2067 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000000110001101010010110001001001111010101110011111000000011100111101111011011111111111000000000000000000000000000 +108.0861 1.327643 +110.0958 1.517307 +119.0846 1.043148 +124.1135 1.754386 +136.1108 1.469891 +138.1284 1.090564 +140.1467 0.995733 +154.0672 1.13798 +155.0738 1.043148 +160.0729 7.349455 +160.0877 1.13798 +162.0937 1.232812 +168.1384 2.228544 +183.0633 1.754386 +184.0758 5.595069 +185.0828 2.228544 +186.0884 6.685633 +198.0895 2.465624 +227.1138 5.547653 +238.1138 0.995733 +239.1246 1.185396 +253.1256 2.939782 +253.1404 2.655287 +255.1477 1.422475 +264.1571 1.232812 +266.1504 2.560455 +267.9732 1.280228 +280.1717 2.228544 +281.1663 4.077762 +309.1936 22.569938 +309.2303 2.27596 +327.2057 100 + +# SampleName = 7-amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one +# InChI = InChI=1S/C21H18N2O4/c1-9-4-12(24)6-15(26)18(9)19-11(3)21-17(8-14(19)22)27-16-7-13(25)5-10(2)20(16)23-21/h4-8,24,26H,22H2,1-3H3 +# InChIKey = NNZHGEUZKBYASA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06694400002515977 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1340 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010001000010000000000000101000001000010000010111010001000000110000011110011100010101010111111110111110101111111111000000000000000000000000000 +347.0931 3.416149 +363.1296 100 + +# SampleName = Pergolide +# InChI = InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 +# InChIKey = YEHCICAEULNIGD-MZMPZRCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05416799996282862 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1890 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000001010110101101001010110001001001101100101110010011000000011000101101111101011010111101000000000000000000000000000 +100.1106 0.794281 +112.1117 2.051893 +127.0559 0.648663 +130.0649 3.00503 +154.0644 8.313476 +155.0751 1.548848 +156.0819 1.006089 +158.1045 0.503045 +165.0728 0.807519 +166.0761 0.648663 +167.0706 8.948901 +168.0797 3.031506 +169.0793 1.416468 +170.0939 2.435796 +172.1191 0.913423 +176.9878 0.595711 +179.083 3.177125 +180.0798 5.454064 +181.0923 1.985703 +182.0943 2.766746 +183.0932 0.622187 +191.0841 0.979613 +192.0768 1.548848 +193.0864 5.176066 +194.0987 1.13847 +195.1012 0.714853 +196.1108 7.598623 +198.1257 3.534551 +206.0973 0.794281 +208.1107 56.42044 +208.1477 1.879799 +208.175 1.098756 +208.2439 0.701615 +210.1245 7.135293 +211.1208 0.688377 +212.1277 1.363516 +225.1326 0.953137 +239.1506 0.503045 +244.1134 0.807519 +246.1287 0.820757 +256.1155 0.979613 +258.128 2.382844 +267.1815 6.049775 +313.1652 0.741329 +315.1871 100 + +# SampleName = 8-Benzylcanadine +# InChI = InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3 +# InChIKey = SKWMDAJIQZJZKL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015655999959562905 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.2013 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010100000001001110110001000101110000101111011111000000011010011111111011011111111111000000000000000000000000000 +149.0555 3.039514 +161.0573 3.864525 +174.054 1.563178 +176.0685 100 +176.1075 3.47373 +234.103 1.172384 +237.0819 1.128962 +265.104 1.042119 +265.1228 4.472427 +308.1263 2.040816 +322.114 5.731654 +324.1193 1.34607 +338.136 13.37386 +413.1711 1.172384 +430.1984 88.276162 + +# SampleName = Oxoglaucine +# InChI = InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3 +# InChIKey = ZYKCETVKVRJFGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.051355999971747224 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1180 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000001000000000000000000001010010010001000000110000000100011100000000010011011110011010101101111111000000000000000000000000000 +235.0638 2.548476 +276.0687 1.163435 +293.0601 3.047091 +294.0791 2.603878 +306.0744 76.34349 +306.1256 3.490305 +306.1537 1.495845 +308.0814 1.66205 +308.1035 2.880886 +322.0671 20.775623 +336.079 2.99169 +337.091 23.822715 +337.1131 1.99446 +337.9312 1.385042 +352.1145 100 + +# SampleName = (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde +# InChI = InChI=1S/C22H25NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1 +# InChIKey = CLSKRRFGIZCINS-INIZCTEOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05110000000740911 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1806 +# NumPeaks = 202 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110010001000010110001000001110110100110011111000000011011011111111011111111111111000000000000000000000000000 +153.0678 3.969595 +165.0673 6.672297 +166.0751 2.533784 +167.0794 2.618243 +169.0599 2.027027 +176.0602 1.858108 +177.0695 4.138514 +178.069 2.449324 +178.0816 2.364865 +179.0856 8.023649 +181.0615 2.618243 +181.099 2.195946 +189.069 5.152027 +190.0819 4.222973 +191.08 9.543919 +193.1006 2.618243 +194.0713 5.320946 +195.0774 8.952703 +195.0834 1.858108 +196.0764 2.195946 +196.0897 2.956081 +197.1024 2.027027 +203.079 2.787162 +203.0932 2.702703 +204.0899 2.449324 +205.0641 4.222973 +206.0736 2.280405 +207.0806 9.966216 +208.0846 10.97973 +209.0601 2.956081 +209.0967 7.347973 +210.0773 1.942568 +211.0767 5.743243 +211.1104 2.364865 +212.0738 4.476351 +215.0861 2.787162 +217.0626 2.618243 +218.0675 6.25 +219.0785 16.300676 +220.0512 2.027027 +220.0893 10.726351 +221.0917 9.797297 +222.0593 1.858108 +223.0785 7.347973 +223.1057 12.077703 +224.0799 24.155405 +225.0919 4.054054 +226.0966 2.111486 +227.1034 8.530405 +231.0646 1.858108 +231.0869 2.871622 +232.0863 2.618243 +233.0524 2.364865 +233.0986 12.246622 +234.0632 12.584459 +234.0892 1.773649 +235.0716 10.304054 +235.1011 4.307432 +236.0801 25.844595 +236.1088 2.956081 +237.0534 3.969595 +237.0851 12.668919 +238.0674 2.533784 +239.0713 2.449324 +239.1028 38.766892 +240.0741 3.716216 +241.0802 2.871622 +246.0656 3.462838 +247.0741 14.442568 +248.0758 1.858108 +248.0942 2.195946 +249.0897 12.331081 +249.1155 3.125 +250.0583 4.138514 +250.0934 6.165541 +251.0716 6.503378 +251.1021 30.996622 +252.074 9.375 +252.1146 3.040541 +253.1026 3.378378 +253.1235 2.280405 +254.0911 7.347973 +255.0999 11.993243 +261.0832 11.993243 +261.0959 5.152027 +261.1114 4.054054 +262.0621 7.010135 +262.0902 8.530405 +262.1124 1.689189 +263.0624 2.702703 +263.0799 10.810811 +263.111 4.138514 +264.0698 7.601351 +264.0833 8.614865 +264.1231 3.125 +264.1454 2.364865 +265.0439 2.280405 +265.0807 11.317568 +265.1006 7.685811 +265.1264 3.969595 +266.0528 3.293919 +266.0915 6.165541 +267.099 52.871622 +267.1314 2.702703 +267.1456 2.111486 +268.0715 2.533784 +269.0811 1.942568 +269.1179 20.101351 +270.0919 2.787162 +274.081 2.787162 +275.0664 1.942568 +275.0859 3.969595 +276.0762 4.72973 +276.0999 2.871622 +277.0871 28.293919 +278.0869 12.837838 +278.1215 3.040541 +279.045 1.773649 +279.1008 60.135135 +280.0623 1.942568 +280.0774 5.489865 +280.1017 9.375 +280.1346 2.111486 +281.0662 1.858108 +281.087 2.280405 +281.1121 9.375 +281.1241 2.280405 +282.078 2.449324 +282.1207 19.510135 +283.0928 32.77027 +285.1069 2.871622 +287.0859 3.800676 +288.0912 2.956081 +289.0854 29.64527 +289.1264 3.969595 +290.0764 4.138514 +290.1153 2.702703 +291.073 4.814189 +291.0991 7.85473 +291.1278 4.476351 +292.0863 7.516892 +292.1066 1.773649 +292.1385 3.125 +293.0718 4.898649 +293.103 20.27027 +293.1395 1.858108 +294.0799 4.222973 +294.1208 18.834459 +295.0931 100 +295.5315 1.689189 +296.0981 2.364865 +297.1128 3.125 +298.1153 11.064189 +298.1423 2.618243 +301.0997 1.773649 +303.0807 2.533784 +304.0953 8.614865 +304.1234 2.111486 +305.0794 16.976351 +305.1012 6.925676 +306.0766 2.787162 +306.1142 5.489865 +307.0816 3.040541 +307.0975 25.168919 +307.1744 2.533784 +308.1234 39.527027 +308.1486 1.858108 +309.1077 7.263514 +310.1102 7.601351 +310.1266 6.841216 +310.1478 1.773649 +311.089 11.655405 +311.1105 5.827703 +313.1025 1.773649 +313.1403 21.790541 +318.1073 7.094595 +319.1158 5.743243 +320.0888 5.574324 +320.1284 9.881757 +321.1061 7.601351 +322.0827 1.942568 +322.1137 9.375 +323.0854 30.827703 +324.0832 11.908784 +324.1236 2.787162 +325.1355 7.85473 +326.1266 6.334459 +334.1074 11.486486 +334.137 10.219595 +335.1116 18.75 +335.1563 2.111486 +336.1191 34.375 +336.1517 1.858108 +336.17 1.689189 +337.1146 2.195946 +338.1059 9.375 +339.1061 9.966216 +350.1405 9.628378 +352.1143 3.293919 +353.1316 2.702703 +354.1293 40.540541 +354.1768 4.476351 + +# SampleName = Asiatic acid +# InChI = InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) +# InChIKey = JXSVIVRDWWRQRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.3394 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011000000000001000001000100000100000011100000001010011001100100110100001001111011000001111010111011011110101100111000000000000000000000000000 +511.3303 100 + +# SampleName = 11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one +# InChI = InChI=1S/C23H25BrN2O3/c1-23(2)11-15-19(16(27)12-23)22(26-14-8-6-5-7-13(14)25-15)20-17(28-3)9-10-18(29-4)21(20)24/h5-10,22,25-26H,11-12H2,1-4H3 +# InChIKey = AHTIKTYAZWVOGR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06924000001617969 +# MSLevel = MS2 +# IonizedPrecursorMass = 457.1122 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000100000010000000000000000001100010011000000010001000000011100110000001000101000101010011010001110100001110011110011011010001111110111110111111111111000000000000000000000000000 +130.0636 1.90442 +131.0549 0.718649 +133.0737 1.581028 +157.0752 11.678045 +159.0915 1.257636 +185.0702 18.397413 +199.1181 1.365433 +211.0821 1.149838 +223.127 0.790514 +241.1314 100 +241.1765 3.916637 +241.2164 0.718649 +241.2377 0.862379 +241.2736 1.042041 + +# SampleName = Dihydrocapsaicin +# InChI = InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) +# InChIKey = XJQPQKLURWNAAH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01978800003143988 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.2220 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010001000000000001111000000100010001011110111110000001111011000001101011011011011011111111111000000000000000000000000000 +122.0332 1.023891 +137.0591 100 +137.0915 4.43686 +137.1196 1.663823 +137.1275 0.981229 +137.1388 1.023891 +137.168 1.194539 +155.1427 1.151877 +172.1693 1.535836 +184.1674 7.423208 + +# SampleName = Cycloheximide +# InChI = InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19) +# InChIKey = YPHMISFOHDHNIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032216000022344815 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.1554 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000011110000010000010001011100101010100001111011000110110010110011010111111110111000000000000000000000000000 +110.0239 100 +110.0453 2.929099 +110.0587 3.503969 +110.0761 1.478237 +110.1032 0.711744 +110.1224 1.560361 +111.0461 2.436354 +112.0394 15.192992 +113.0191 3.038598 +121.8877 1.313989 +123.0809 7.99343 +123.0941 0.57487 +125.0967 54.202026 +125.1175 0.602245 +125.1317 3.202847 +125.1468 0.958117 +125.1613 0.793868 +125.2844 0.57487 +125.4624 0.629619 +137.0247 1.040241 +151.1127 18.669587 +152.8844 0.602245 +154.0497 76.485081 +154.0878 2.956474 +154.1292 0.684369 +154.1663 1.122365 +154.3352 0.602245 +167.102 0.875992 +167.4392 0.848618 +168.1368 1.231864 +177.127 5.474952 +193.1304 0.684369 +220.1407 1.040241 +262.136 0.57487 + +# SampleName = 4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dienyl 4-hydroxybenzoate +# InChI = InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3 +# InChIKey = JDZBITULCWBIMC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03343999998151048 +# MSLevel = MS2 +# IonizedPrecursorMass = 357.2071 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000000000001100000001010000001000110110100001001111011000000111011011011010110101101111000000000000000000000000000 +136.0156 4.1385 +137.0234 36.740802 +137.0573 1.192012 +149.0981 0.727592 +219.1731 1.857681 +357.2061 100 + +# SampleName = Tectochrysin +# InChI = InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 +# InChIKey = IRZVHDLBAYNPCT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9928 37.558685 +269.078 100 + +# SampleName = Sumaresinolic acid +# InChI = InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34) +# InChIKey = KLHSKTMVSOWVLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015984000015123456 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3480 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +141.0138 2.507051 +143.9961 0.84613 +181.3759 0.783453 +208.5774 0.658101 +208.6231 0.814792 +225.0272 1.065497 +249.1319 0.626763 +346.524 1.472893 +471.3466 100 + +# SampleName = (+)-Bicuculline +# InChI = InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3 +# InChIKey = IYGYMKDQCDOMRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03673600002684907 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.1129 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111010100000000011010011111101011111111111111000000000000000000000000000 +131.0467 1.402525 +131.0701 0.981767 +135.0426 1.589528 +139.0498 1.16877 +149.0578 1.16877 +159.0428 1.16877 +159.0687 1.823282 +160.0735 0.981767 +161.0445 0.981767 +163.0519 6.732118 +165.0697 16.783544 +167.0873 1.589528 +175.0556 2.758298 +176.0688 8.695652 +176.1074 1.12202 +177.0111 2.618046 +177.064 2.524544 +188.0699 2.992052 +188.0805 1.215521 +189.0732 4.815334 +190.0851 13.791491 +191.0488 14.633006 +191.0816 1.262272 +192.0555 0.981767 +193.0617 12.201964 +195.0778 1.16877 +203.0466 2.524544 +205.0663 7.667134 +209.0576 2.571295 +217.0584 1.16877 +219.0402 11.220196 +220.0508 1.402525 +221.058 22.019635 +221.0902 1.262272 +221.1079 1.309023 +222.0652 1.028518 +223.0728 6.358111 +231.0469 1.589528 +233.0561 10.565685 +237.0524 2.431043 +245.0689 1.028518 +247.035 4.721833 +249.0532 100 +249.0869 2.524544 +249.109 1.449275 +249.1241 1.215521 +249.1965 1.496026 +251.0682 5.750351 +261.052 10.098177 +262.0622 0.981767 +267.0635 3.179056 +277.0477 47.732585 +277.1047 1.542777 +278.0532 1.075269 +279.0648 18.560075 +280.0719 1.309023 +289.0426 3.740065 +291.0609 1.496026 +303.064 1.449275 +307.0591 9.303413 +320.05 1.028518 +320.0671 1.12202 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05051600004435386 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0758 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +103.0506 9.452736 +111.0103 7.711443 +115.0557 7.21393 +118.0391 40.79602 +121.0296 4.975124 +123.0433 17.661692 +124.0146 48.00995 +127.0556 7.711443 +130.0401 15.671642 +131.0468 10.199005 +133.064 8.208955 +141.0678 9.701493 +144.058 8.208955 +152.006 11.19403 +152.0131 21.641791 +153.0188 34.825871 +158.0363 28.855721 +158.077 10.945274 +168.0586 7.711443 +169.0664 5.970149 +171.0395 7.960199 +185.0616 17.164179 +186.0664 8.208955 +196.047 5.721393 +196.0565 4.975124 +197.0559 22.139303 +213.0529 100 +214.0628 10.447761 +216.0345 5.472637 +225.0492 12.189055 +229.0827 9.950249 +241.0473 37.810945 +242.0554 26.616915 +253.0447 18.905473 +269.0412 49.751244 +270.0551 7.960199 + +# SampleName = 7-amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one +# InChI = InChI=1S/C21H18N2O4/c1-9-4-12(24)6-15(26)18(9)19-11(3)21-17(8-14(19)22)27-16-7-13(25)5-10(2)20(16)23-21/h4-8,24,26H,22H2,1-3H3 +# InChIKey = NNZHGEUZKBYASA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06694400002515977 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.1340 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010001000010000000000000101000001000010000010111010001000000110000011110011100010101010111111110111110101111111111000000000000000000000000000 +223.0551 24.719101 +240.0897 32.58427 +277.1084 31.460674 +279.1064 60.674157 +303.0867 100 +330.1027 25.842697 +331.0756 41.573034 +331.0999 96.629213 +332.0827 91.011236 +345.1114 48.314607 +346.1308 26.966292 +347.1046 83.146067 +347.1512 30.337079 +348.1086 75.280899 + +# SampleName = Pergolide +# InChI = InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 +# InChIKey = YEHCICAEULNIGD-MZMPZRCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05416799996282862 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.1890 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000001010110101101001010110001001001101100101110010011000000011000101101111101011010111101000000000000000000000000000 +100.111 9.042553 +112.1119 9.27896 +115.0541 4.196217 +117.0558 2.009456 +124.1117 2.068558 +127.0557 4.787234 +128.0615 9.98818 +129.0685 8.21513 +129.0738 1.359338 +130.0638 18.439716 +131.0704 2.245863 +139.0567 1.595745 +140.0596 2.541371 +141.0681 5.732861 +142.0779 1.950355 +143.0818 10.283688 +144.0814 8.983452 +145.0863 2.423168 +152.0583 4.018913 +152.0685 1.241135 +153.0687 23.995272 +154.064 100 +154.1001 3.723404 +154.1296 1.241135 +154.1789 1.241135 +155.0722 32.919622 +156.0765 11.761229 +156.1154 1.359338 +157.083 1.477541 +165.0689 30.260047 +166.0579 2.12766 +166.0744 18.439716 +166.0872 2.48227 +167.0718 96.335697 +167.0953 2.304965 +167.1036 2.304965 +167.1111 1.300236 +167.1345 1.241135 +167.882 1.182033 +168.0784 50.472813 +168.1146 3.664303 +168.1397 1.536643 +169.0849 10.047281 +170.0955 14.598109 +177.073 1.359338 +178.0613 1.477541 +178.0747 2.009456 +179.0832 27.245863 +179.1212 1.654846 +180.0787 71.040189 +180.096 1.359338 +180.1137 2.364066 +181.0937 22.931442 +182.094 24.29078 +183.0952 17.13948 +184.1117 4.432624 +191.0751 12.352246 +191.0896 3.723404 +191.1232 1.536643 +192.0794 57.033097 +192.1192 2.659574 +193.0875 76.359338 +193.1309 2.777778 +193.1608 1.477541 +193.3271 1.241135 +194.0944 18.853428 +195.1003 5.673759 +196.1081 13.179669 +197.1056 5.319149 +198.1262 5.319149 +204.0801 2.423168 +206.0968 10.224586 +207.1031 10.6974 +208.1098 48.463357 +208.1507 1.713948 +209.1052 4.314421 +210.1211 4.432624 +210.1302 2.48227 +211.118 2.836879 +212.1239 2.836879 +212.1431 1.41844 +223.125 2.955083 +224.1265 1.300236 +225.1353 3.073286 +226.1421 1.536643 +239.1517 1.77305 +267.1806 1.359338 + +# SampleName = N-acetylcytisine +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3 +# InChIKey = WCRIKJOQMRFVPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046248000018067614 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1285 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000000000000000000001000000001100010000110000010000011110001000010100011001110000110000000111000110100101001111011110111000000000000000000000000000 +117.0556 2.560351 +142.0592 1.609364 +148.0744 86.027798 +148.1107 2.340892 +148.1179 1.828822 +148.1866 1.828822 +160.0756 22.238478 +162.089 5.998537 +191.1162 76.591075 +191.1525 4.828091 +191.1675 2.121434 +233.1265 100 + +# SampleName = 1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline-7-carbaldehyde +# InChI = InChI=1S/C22H23NO5/c1-23-7-6-12-8-18(27-4)22(28-5)20-14-10-17(26-3)16(25-2)9-13(14)15(11-24)21(23)19(12)20/h8-11H,6-7H2,1-5H3 +# InChIKey = IXHDNZKSQDEGGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0011639999684120994 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.1649 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000110110001000001110110100110011100000001011011011111111011111111111111000000000000000000000000000 +308.1266 1.00798 +323.117 0.566989 +323.1439 1.679966 +324.1126 0.650987 +338.1169 0.650987 +339.1371 1.049979 +351.1445 3.590928 +351.177 0.608988 +352.1162 1.721966 +352.1432 0.965981 +353.1624 1.49097 +354.1705 3.98992 +364.1541 2.078958 +365.1542 1.280974 +366.1366 2.729945 +367.1349 10.646787 +367.1827 1.070979 +381.1533 6.026879 +382.162 100 + +# SampleName = N-methylcorydaldine +# InChI = InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3 +# InChIKey = BDIZBBGNYDRCCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0306600000499202 +# MSLevel = MS2 +# IonizedPrecursorMass = 222.1125 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000011000010110001000011110111100110001100000000011001011111111011111111111111000000000000000000000000000 +103.0548 5.876686 +104.0617 2.023121 +105.0696 15.26975 +105.0814 1.445087 +107.047 5.009634 +118.0386 3.323699 +119.0494 2.504817 +120.0579 4.576108 +121.0645 4.142582 +131.0495 1.1079 +132.0533 1.05973 +133.0632 8.67052 +134.0714 7.369942 +135.0399 7.899807 +135.0795 7.947977 +137.0934 1.348748 +149.0607 2.071291 +150.0667 52.986513 +150.1006 2.071291 +150.1225 1.204239 +163.076 3.22736 +163.1013 2.504817 +165.0894 100 +165.1257 3.998073 +165.1725 1.011561 +165.2081 1.637765 +178.0811 1.830443 +179.0678 1.300578 +179.0931 1.926782 +188.0667 1.734104 +194.1166 4.142582 +204.0997 3.27553 +206.0778 4.816956 +207.0857 2.408478 +222.1127 25.096339 + +# SampleName = 3,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H +# InChIKey = QZESEGHSLFKZIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +105.036 9.913793 +121.0267 24.137931 +133.0254 22.844828 +171.0814 7.327586 +181.0641 6.896552 +199.0753 8.62069 +209.0554 16.37931 +255.0638 100 + +# SampleName = Seneciphylline +# InChI = InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3 +# InChIKey = FCEVNJIUIMLVML-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0011640000252555183 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1649 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000001000001000100000010110001100011101110001001101100010101111001111001000111110010011111011111111110011000000000000000000000000000 +103.0553 15.873016 +103.0602 14.68254 +106.0708 13.095238 +107.0714 11.507937 +108.0805 22.222222 +109.0642 33.333333 +110.0951 23.015873 +118.0633 45.238095 +120.0797 100 +121.0654 16.666667 +122.1017 15.079365 +123.078 25.396825 +133.064 11.111111 +138.0898 57.936508 +140.1057 8.333333 +151.0748 10.31746 +306.1573 9.52381 + +# SampleName = Anisomycin +# InChI = InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3 +# InChIKey = YKJYKKNCCRKFSL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591199998074444 +# MSLevel = MS2 +# IonizedPrecursorMass = 266.1387 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001001000000110000000101011100100010000001110000000111001111011000011110011010111111111111111111000000000000000000000000000 +114.9453 1.42338 +115.0532 0.757117 +117.0725 0.757117 +118.0668 0.847971 +119.0542 0.605694 +121.0644 100 +121.0959 2.453059 +121.101 1.241672 +121.1168 1.332526 +121.1364 0.757117 +121.166 1.453664 +132.0414 0.757117 +132.0594 0.726832 +136.0714 0.666263 +144.0559 5.087826 +145.0633 3.028468 +147.0766 4.118716 +149.091 1.817081 +150.0911 2.392489 +158.0576 0.696548 +159.0711 0.787402 +159.0794 6.238643 +159.101 0.696548 +161.0939 2.362205 +162.0875 0.666263 +163.0736 0.726832 +163.0963 0.635978 +171.0774 2.241066 +173.0775 1.786796 +176.1012 1.302241 +177.0825 0.696548 +188.105 6.450636 +189.0875 1.695942 +206.1158 18.897638 +206.1546 0.726832 +206.1814 0.605694 +224.123 3.603876 +266.1274 0.696548 +266.14 2.271351 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04695999996329192 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2020 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +126.0868 2.724177 +144.1031 1.589103 +152.061 1.305335 +154.0612 1.418842 +164.0652 1.645857 +168.0858 1.53235 +180.0782 32.406356 +182.0766 1.475596 +182.0884 2.383655 +191.07 2.270148 +192.0765 2.553916 +192.0882 1.702611 +194.0922 5.902384 +196.1058 1.475596 +197.1063 18.217934 +207.0627 3.972758 +207.0886 5.732123 +208.0738 100 +208.1189 2.951192 +208.146 3.121453 +208.2075 1.305335 +210.0871 1.248581 +221.1071 2.951192 +223.1218 69.409762 +223.1657 2.61067 +224.0939 6.583428 +225.0996 12.372304 +225.1102 1.53235 +225.1397 1.53235 +250.1362 1.135074 +251.1137 7.321226 +251.1517 3.745743 +269.124 6.015891 +279.1503 6.072645 +295.152 1.305335 +297.1572 44.892168 +297.2083 2.724177 +309.1597 2.15664 +322.1899 3.461975 +325.1703 2.383655 +340.1985 30.419977 + +# SampleName = 3-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3 +# InChIKey = GYLGASXCHFNKHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9923 42.02454 +107.0455 14.110429 +133.029 8.895706 +213.0836 7.055215 +226.0663 10.429448 +237.0529 7.668712 +254.0548 13.190184 +269.08 100 + +# SampleName = 2'-Hydroxy-a-naphthoflavone +# InChI = InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H +# InChIKey = ZKMLQDNHMSFULN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0713 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +117.0343 4.66408 +259.0747 1.290323 +287.0709 100 + +# SampleName = 1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline-7-carbaldehyde +# InChI = InChI=1S/C22H23NO5/c1-23-7-6-12-8-18(27-4)22(28-5)20-14-10-17(26-3)16(25-2)9-13(14)15(11-24)21(23)19(12)20/h8-11H,6-7H2,1-5H3 +# InChIKey = IXHDNZKSQDEGGB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0011639999684120994 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.1649 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000110110001000001110110100110011100000001011011011111111011111111111111000000000000000000000000000 +191.0864 3.211009 +210.0888 4.892966 +218.0952 4.587156 +220.0766 3.51682 +221.0901 4.892966 +224.1 3.058104 +237.1052 5.198777 +238.0856 12.691131 +247.0639 3.363914 +247.1016 3.669725 +248.0657 4.281346 +248.0782 3.82263 +248.1024 4.892966 +249.0751 5.504587 +250.083 18.960245 +250.1268 3.975535 +251.087 11.620795 +252.0973 20.489297 +253.1028 4.740061 +259.1005 7.033639 +260.1036 4.434251 +262.0926 4.587156 +263.098 10.856269 +264.0636 3.363914 +264.0988 25.076453 +265.0701 11.009174 +265.1093 49.082569 +265.1462 3.211009 +266.0787 24.923547 +266.1152 5.504587 +274.0869 5.351682 +275.0921 7.33945 +276.0643 6.727829 +276.1049 8.103976 +277.0841 4.892966 +277.1067 12.079511 +278.0781 31.498471 +278.1022 16.207951 +279.0862 7.186544 +279.1195 9.633028 +280.0935 47.247706 +280.1159 6.422018 +280.1339 15.443425 +281.1009 19.571865 +288.1 5.963303 +289.1044 6.269113 +290.0732 8.409786 +290.1095 16.055046 +291.0838 23.394495 +291.1209 9.174312 +292.0934 26.146789 +292.1412 3.058104 +293.0611 3.51682 +293.1011 72.018349 +293.1457 3.51682 +294.0703 16.360856 +294.0862 11.926606 +294.1155 9.174312 +295.1198 24.464832 +295.1302 5.810398 +296.1235 24.617737 +306.0738 7.186544 +306.1068 25.229358 +307.1165 21.559633 +308.0929 74.464832 +308.1259 25.993884 +308.1591 4.12844 +309.0957 35.168196 +309.1474 4.740061 +310.1318 3.211009 +318.1074 11.16208 +319.0907 7.798165 +319.1142 8.256881 +320.0897 7.95107 +320.1326 5.657492 +321.0934 22.93578 +322.0898 6.116208 +322.1092 11.46789 +322.1365 5.045872 +323.1109 26.299694 +323.1507 3.211009 +324.1205 47.400612 +324.1443 4.12844 +333.1301 15.749235 +334.107 12.538226 +334.1369 5.045872 +336.0823 3.51682 +336.1216 19.266055 +337.0932 12.691131 +338.1365 11.314985 +348.1141 3.058104 +351.1012 3.82263 +352.1149 100 +352.1409 5.963303 +352.1687 4.281346 +353.1521 4.587156 +366.1313 7.492355 +367.1382 8.715596 + +# SampleName = phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone +# InChI = InChI=1S/C28H27NO5/c1-29-12-11-17-13-22(33-4)28(34-5)24-18-14-20(31-2)21(32-3)15-19(18)25(26(29)23(17)24)27(30)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3 +# InChIKey = MYSNZENUPZGNLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0010360000146647508 +# MSLevel = MS2 +# IonizedPrecursorMass = 458.1962 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000110110001000001110110100110011100000001011011011111111011111111111111000000000000000000000000000 +339.1579 0.980392 +352.1142 1.021242 +353.1536 1.348039 +367.1421 7.883987 +380.1448 1.143791 +409.1605 3.022876 +428.1608 1.021242 +440.1815 5.555556 +441.1842 4.370915 +442.1661 1.960784 +443.1699 7.189542 +457.1853 26.919935 +457.2421 2.165033 +458.1906 100 + +# SampleName = Abrine +# InChI = InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) +# InChIKey = CZCIKBSVHDNIDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000001101011000010011000001100010000111011000010000010100101000101100111111111111000000000000000000000000000 +115.0505 5.098247 +115.0568 5.682422 +117.0562 2.920871 +117.0612 3.239511 +117.0678 3.133298 +117.0758 2.708444 +118.0653 54.593733 +118.0976 2.177377 +127.0554 1.433882 +130.0658 5.151354 +131.0725 1.380775 +132.08 94.052045 +132.1042 1.911843 +132.1169 2.761551 +132.1866 1.433882 +142.0652 5.469995 +143.0728 7.806691 +144.0391 1.540096 +144.0797 31.279873 +146.0597 100 +146.0931 4.620287 +146.1121 2.44291 +146.1731 1.752523 +160.0726 1.805629 +170.0584 9.771641 +173.1023 1.380775 +173.1135 1.593202 +188.0711 15.454063 + +# SampleName = Abrine +# InChI = InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) +# InChIKey = CZCIKBSVHDNIDH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.1128 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000001101011000010011000001100010000111011000010000010100101000101100111111111111000000000000000000000000000 +103.0545 6.481481 +105.0682 10.31746 +115.0538 82.936508 +116.0576 7.010582 +116.0637 6.746032 +117.0574 99.867725 +117.0846 2.777778 +118.0653 100 +118.0951 4.89418 +127.0528 8.730159 +128.0481 4.497354 +130.0661 27.513228 +131.0756 9.656085 +132.0795 30.42328 +140.0459 2.777778 +142.0667 15.873016 +143.0716 33.994709 +144.08 8.862434 + +# SampleName = Acacetin +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 +# InChIKey = DANYIYRPLHHOCZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05051600004435386 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0758 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +115.0563 2.158273 +133.0647 2.877698 +152.0122 2.478018 +153.0168 43.72502 +185.0466 1.678657 +203.0273 2.078337 +213.0572 3.916867 +241.0451 5.835332 +242.0559 100 +242.1041 5.035971 +242.129 2.318145 +270.0494 5.595524 + +# SampleName = Ketoprofen +# InChI = InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +# InChIKey = DKYWVDODHFEZIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000100000000001011000000000100100001110001010100101101111000000000000000000000000000 +103.0541 55.988858 +105.034 100 +105.0674 8.077994 +165.0698 14.763231 +194.0679 10.027855 + +# SampleName = Acacetin +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 +# InChIKey = DANYIYRPLHHOCZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025159999950119527 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0612 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +268.0362 12.14401 +268.0854 0.570004 +283.0609 100 + +# SampleName = Abrine +# InChI = InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) +# InChIKey = CZCIKBSVHDNIDH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05168800001342788 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.0982 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000010000001101011000010011000001100010000111011000010000010100101000101100111111111111000000000000000000000000000 +112.9865 3.925767 +116.051 100 +116.0864 2.997859 +116.1513 1.927195 +142.0639 8.493933 +171.1001 2.783726 +186.4788 1.570307 + +# SampleName = trans-Zeatin-riboside +# InChI = InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18) +# InChIKey = GOSWTRUMMSCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.055228000007900846 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1616 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +119.0346 17.612978 +136.061 100 +136.0957 3.592121 +146.0414 2.317497 +148.0608 14.252607 +157.056 2.665122 +185.0784 6.257242 +202.1015 3.82387 +202.1109 5.098494 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04267200000640514 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.1470 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +120.0456 9.118176 +176.0563 5.9988 +295.0928 100 +295.1377 4.019196 +295.157 2.339532 +295.1836 1.79964 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) +# InChIKey = UHDGCWIWMRVCDJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003484000018261213 +# MSLevel = MS2 +# IonizedPrecursorMass = 244.0928 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +112.0502 100 +112.0818 2.684976 +112.1 1.258103 +112.1205 0.47946 +112.1479 1.756741 +112.1788 0.111235 +112.1973 0.303019 +112.216 0.145756 +112.2499 0.280005 +112.279 0.161099 +112.3012 0.134249 +112.3115 0.099728 +112.3233 0.076714 +112.3316 0.092056 +112.3515 0.176441 +112.3888 0.214798 +112.4368 0.103563 +112.4449 0.107399 +112.4873 0.280005 +112.5078 0.207127 +112.5239 0.184113 +112.5689 0.118906 +112.6188 0.107399 +112.654 0.153427 +112.7101 0.134249 +112.8204 0.111235 +112.871 0.103563 +112.8876 0.080549 +112.9371 0.092056 +113.4194 0.118906 +115.0286 0.084385 +115.0394 0.111235 +133.0523 0.172606 +244.0848 0.122742 + +# SampleName = Solasodine +# InChI = InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 +# InChIKey = KWVISVAMQJWJSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0443839999775264 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.3367 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000001100000110000001110001011110011001011100111101110001111011000011101010101111111011111110111000000000000000000000000000 +105.0681 34.351145 +107.0852 8.142494 +107.0942 5.852417 +109.0999 23.664122 +114.0913 5.597964 +117.0719 10.178117 +119.0882 12.21374 +121.1019 26.97201 +124.1138 17.048346 +126.126 21.374046 +131.0852 17.811705 +133.0987 21.119593 +141.0694 6.615776 +142.0786 12.468193 +143.0863 14.503817 +144.0922 5.597964 +145.1001 36.386768 +147.1161 53.180662 +151.112 8.651399 +157.0998 100 +159.117 39.694656 +163.1329 5.089059 +171.1113 6.870229 +171.1189 16.793893 +173.1322 6.615776 +175.1116 20.101781 +183.1179 7.379135 +185.1323 6.870229 +197.1293 11.959288 +199.1448 6.615776 +211.142 12.722646 +225.159 5.089059 +253.194 63.104326 +271.1999 10.941476 +396.324 47.328244 +396.3809 5.089059 +414.3265 17.048346 + +# SampleName = Paclitaxel +# InChI = InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54) +# InChIKey = RCINICONZNJXQF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02068800006327365 +# MSLevel = MS2 +# IonizedPrecursorMass = 852.3237 +# NumPeaks = 20 +# MolecularFingerPrint = 000000010010000000000000010000000000000000000000010000001000000001000001010101000000000010010010101010011001110100011010001011101011000111111011110011011111111111111000000000000000000000000000 +114.9208 2.569832 +121.0292 58.882682 +121.0645 2.569832 +125.0254 3.351955 +127.7822 3.01676 +130.9451 3.128492 +163.6696 2.569832 +238.8104 2.905028 +266.0789 3.910615 +284.0874 2.793296 +319.146 8.268156 +319.1641 6.145251 +373.1621 11.50838 +403.1945 3.910615 +525.2101 100 +525.2887 5.363128 +525.778 2.346369 +567.6377 2.681564 +676.3894 2.569832 +792.304 5.810056 + +# SampleName = Paclitaxel +# InChI = InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54) +# InChIKey = RCINICONZNJXQF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02068800006327365 +# MSLevel = MS2 +# IonizedPrecursorMass = 852.3237 +# NumPeaks = 10 +# MolecularFingerPrint = 000000010010000000000000010000000000000000000000010000001000000001000001010101000000000010010010101010011001110100011010001011101011000111111011110011011111111111111000000000000000000000000000 +107.886 2.913907 +121.0288 100 +121.0596 4.635762 +145.2813 3.311258 +153.9324 3.178808 +319.1502 18.145695 +343.164 3.576159 +426.4792 3.046358 +463.3498 2.781457 +819.7184 3.311258 + +# SampleName = Demecolcine +# InChI = InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3 +# InChIKey = NNJPGOLRFBJNIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05110000000740911 +# MSLevel = MS2 +# IonizedPrecursorMass = 372.1806 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000000000000000000001000100000000000011001000001010011001001110010100010001100000100000011011011111110111111111111000000000000000000000000000 +137.0576 3.875969 +164.0713 3.617571 +178.0786 4.780362 +181.0839 7.622739 +207.0825 5.684755 +223.0686 3.359173 +235.0776 3.229974 +237.095 3.488372 +241.0824 4.780362 +249.0831 4.651163 +250.093 3.359173 +251.1037 3.229974 +252.0747 4.005168 +253.0804 3.617571 +254.0952 2.713178 +255.1 6.20155 +256.1083 15.633075 +257.0788 4.005168 +258.0822 3.359173 +263.0673 4.134367 +264.0984 4.134367 +265.078 2.971576 +266.0889 3.359173 +266.1041 4.005168 +267.0961 12.403101 +268.1074 3.488372 +269.0844 6.459948 +270.0865 3.875969 +270.1256 4.005168 +271.0866 2.713178 +271.1327 4.392765 +272.1031 10.723514 +277.0809 3.229974 +277.1015 7.881137 +278.0954 12.919897 +279.0595 3.229974 +279.1134 11.627907 +280.1074 4.909561 +280.1307 2.713178 +281.1127 9.043928 +282.1184 24.418605 +283.0938 12.5323 +283.1332 6.847545 +284.1064 10.077519 +285.1109 12.5323 +286.1361 2.842377 +287.0819 5.426357 +287.126 12.790698 +293.0922 3.875969 +294.0919 8.527132 +294.1097 11.627907 +294.1458 2.713178 +295.092 23.514212 +296.1228 10.335917 +297.1096 3.875969 +298.1009 4.909561 +298.1222 9.94832 +299.1276 11.111111 +300.0984 12.5323 +301.1023 4.005168 +301.1436 4.909561 +302.114 4.005168 +308.1273 9.431525 +309.1316 27.51938 +310.1158 100 +310.171 6.847545 +311.088 18.475452 +311.1167 9.560724 +311.1304 6.976744 +312.1579 36.821705 +313.1026 5.813953 +313.1343 11.369509 +313.1456 3.74677 +314.1051 13.178295 +315.119 19.121447 +316.1372 3.359173 +323.1466 7.622739 +324.1187 14.728682 +325.1322 19.896641 +326.1178 38.75969 +328.1582 5.03876 +329.1373 4.392765 +338.1344 4.134367 +339.1477 10.206718 +340.1495 50 +340.1841 3.229974 +341.1357 34.108527 +341.1627 7.751938 +342.13 19.379845 +342.1422 7.364341 +344.1448 11.886305 +354.1783 5.03876 +356.1493 5.167959 +357.1544 18.346253 +372.1789 97.803618 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1193 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +119.0405 1.158301 +136.0611 100 +136.0959 3.513514 +136.1198 1.351351 +136.1693 1.660232 +148.0596 15.637066 +159.0637 0.965251 +175.0952 0.926641 +185.0803 7.181467 +202.1066 26.293436 +202.1221 0.772201 +202.1425 1.505792 +220.1176 57.606178 + +# SampleName = Sumaresinolic acid +# InChI = InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34) +# InChIKey = KLHSKTMVSOWVLD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.015984000015123456 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.3480 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001100000001010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +123.5667 1.63728 +355.6095 2.518892 +370.2928 1.700252 +423.3257 2.141058 +471.2826 1.700252 +471.3459 100 + +# SampleName = alpha-Codeimethine +# InChI = InChI=1S/C19H23NO3/c1-20(2)11-10-19-13-6-4-12-5-9-15(22-3)17(16(12)19)23-18(19)14(21)8-7-13/h4-9,13-14,18,21H,10-11H2,1-3H3 +# InChIKey = ZOCTZZQDDXGIRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1751 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010100000010110000101001001110001000001110110100010001100000000011101011111111011011111111111000000000000000000000000000 +137.065 0.939496 +161.0573 0.939496 +165.0686 0.751597 +171.4484 0.864337 +174.07 0.901917 +181.0579 0.901917 +183.0791 1.615934 +187.0755 2.329951 +193.0672 0.901917 +194.0688 0.789177 +199.0682 2.367531 +215.1058 10.033822 +225.0907 3.494927 +237.0905 1.503194 +241.0831 0.939496 +243.0989 26.155581 +243.1412 1.691094 +254.1013 0.789177 +269.1145 2.968809 +296.1575 0.789177 +314.1736 100 + +# SampleName = Tuberostemonine +# InChI = InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3 +# InChIKey = GYOGHROCTSEKDY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06546399998796915 +# MSLevel = MS2 +# IonizedPrecursorMass = 376.2483 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000001000010001000000000000000010100000000011000110001001001101100101111000111001000111011010011111011111111110111000000000000000000000000000 +376.2462 100 + +# SampleName = alpha-Codeimethine +# InChI = InChI=1S/C19H23NO3/c1-20(2)11-10-19-13-6-4-12-5-9-15(22-3)17(16(12)19)23-18(19)14(21)8-7-13/h4-9,13-14,18,21H,10-11H2,1-3H3 +# InChIKey = ZOCTZZQDDXGIRB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030403999971895246 +# MSLevel = MS2 +# IonizedPrecursorMass = 314.1751 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010100000010110000101001001110001000001110110100010001100000000011101011111111011011111111111000000000000000000000000000 +115.0558 13.793103 +121.0639 7.161804 +127.0514 8.753316 +128.0598 25.729443 +129.0728 10.079576 +137.056 5.570292 +141.0686 10.875332 +143.0839 5.570292 +144.058 18.832891 +152.0602 22.811671 +153.0695 45.092838 +154.081 9.549072 +155.0468 7.427056 +155.0889 20.424403 +156.0558 20.689655 +158.0752 9.28382 +159.0776 10.875332 +161.0592 14.058355 +164.065 6.100796 +165.0708 100 +167.0836 7.692308 +168.0573 9.018568 +170.0406 10.61008 +171.0784 31.564987 +172.0537 6.100796 +172.0783 6.896552 +181.061 29.442971 +181.0992 5.835544 +182.0718 16.445623 +183.0403 8.753316 +183.0477 10.344828 +183.0756 15.119363 +185.0589 20.159151 +187.0761 7.95756 +190.081 9.814324 +191.0813 10.079576 +193.0608 9.814324 +194.0731 29.973475 +197.0623 5.570292 +198.0701 20.689655 +199.0727 18.302387 +201.0936 6.366048 +210.0606 12.201592 +211.0683 6.896552 +213.0962 5.30504 +223.0757 7.692308 +225.0889 10.875332 +241.0855 5.835544 + +# SampleName = 4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dienyl 4-hydroxybenzoate +# InChI = InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3 +# InChIKey = JDZBITULCWBIMC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.2036 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000001000000010100000000000001100000001010000001000110110100001001111011000000111011011011010110101101111000000000000000000000000000 +161.0219 8.042895 +243.1631 8.042895 +381.2017 100 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 +# InChIKey = JYGXADMDTFJGBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -5.9999933910148684E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.2166 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +121.0635 100 +123.0808 25.146199 +135.0781 12.280702 +147.0781 20.467836 +147.1222 21.052632 +157.0996 21.637427 +159.1185 16.959064 +161.0964 16.374269 +173.0888 11.695906 +175.1063 14.619883 +185.1299 11.695906 +187.1092 28.070175 +209.1305 14.035088 +223.1495 15.789474 +225.1254 24.561404 +229.1616 11.695906 +241.1587 18.128655 +265.1536 12.280702 +267.1719 17.54386 +269.1917 15.789474 +281.1893 14.035088 +297.1758 16.374269 +309.185 39.766082 +327.1977 29.824561 +363.2193 20.467836 + +# SampleName = 11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one +# InChI = InChI=1S/C23H25BrN2O3/c1-23(2)11-15-19(16(27)12-23)22(26-14-8-6-5-7-13(14)25-15)20-17(28-3)9-10-18(29-4)21(20)24/h5-10,22,25-26H,11-12H2,1-4H3 +# InChIKey = AHTIKTYAZWVOGR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06924000001617969 +# MSLevel = MS2 +# IonizedPrecursorMass = 457.1122 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000010000000000000000001100010011000000010001000000011100110000001000101000101010011010001110100001110011110011011010001111110111110111111111111000000000000000000000000000 +157.0753 0.80848 +185.0705 1.131872 +215.1174 0.592885 +241.1313 100 +241.1745 3.539346 +241.2003 1.796622 +241.2345 0.718649 +241.2737 1.221703 +241.619 0.52102 +457.1094 0.628818 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1047 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +100.8625 0.623053 +104.999 0.571132 +106.0281 0.752856 +107.0346 1.012461 +133.0373 5.192108 +134.0395 0.649013 +134.047 39.122534 +134.0796 1.479751 +134.1545 0.752856 +137.3672 1.012461 +173.0133 1.220145 +188.0943 15.238837 +188.1119 0.804777 +188.133 0.882658 +200.0939 21.469367 +200.1373 1.168224 +216.9971 0.597092 +217.9687 0.597092 +218.0063 1.349948 +218.1038 100 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1047 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +107.0346 8.475232 +117.0209 1.664087 +118.0318 1.393189 +119.035 1.393189 +119.0472 0.812693 +123.9015 1.160991 +124.4101 0.928793 +132.0328 8.591331 +133.0383 60.216718 +133.0717 2.786378 +133.1477 0.851393 +133.6319 0.928793 +134.0462 100 +134.081 4.179567 +134.1028 1.780186 +134.12 1.006192 +134.1531 1.19969 +144.0348 1.19969 +145.051 0.812693 +146.0424 2.902477 +146.0773 1.160991 +158.0448 3.482972 +160.0582 2.205882 +160.0672 1.160991 +160.084 0.851393 +173.0821 1.857585 +184.0596 2.012384 +185.6797 4.024768 +186.0854 2.863777 +187.0866 3.057276 +188.0936 15.518576 +188.1284 0.928793 +189.0432 0.773994 +200.0924 35.565015 +200.1365 1.818885 +200.4886 0.812693 +218.1057 13.77709 + +# SampleName = Lithocholic acid +# InChI = InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27) +# InChIKey = SMEROWZSTRWXGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0691399999936948 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2904 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000101010111011010110101100111000000000000000000000000000 +100.3599 0.462749 +154.9277 0.601573 +189.917 0.555298 +191.1284 0.509024 +217.0011 4.442388 +227.8859 0.555298 +285.0581 0.601573 +285.3436 0.717261 +293.1778 1.180009 +317.3261 0.462749 +347.1956 0.509024 +353.7115 0.578436 +375.2892 100 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03403600001661289 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.1047 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +105.0204 5.409253 +106.0286 32.170819 +107.0362 40.640569 +111.4156 2.064057 +117.0218 30.391459 +118.0279 4.626335 +119.0375 10.24911 +124.8583 1.992883 +130.0319 1.637011 +132.031 100 +132.0712 2.419929 +133.0395 60.355872 +133.0714 2.135231 +134.0455 43.914591 +144.037 4.128114 +146.0517 7.97153 +147.5352 1.565836 +158.0066 2.491103 +158.0465 6.619217 +174.1394 2.064057 +184.0642 1.637011 +186.0776 7.97153 + +# SampleName = trans-Zeatin-riboside +# InChI = InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18) +# InChIKey = GOSWTRUMMSCNCW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.055228000007900846 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1616 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +119.0359 2.053232 +136.0572 8.365019 +136.0656 2.965779 +148.0616 3.878327 +185.0836 1.673004 +202.1068 8.51711 +220.1186 100 +220.1625 5.931559 +352.1597 77.870722 + +# SampleName = Homoharringtonine +# InChI = InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3 +# InChIKey = HYFHYPWGAURHIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 546.2698 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000100000000100000000000000000000000000001000000001000001010100000010110011101001101110011001101110110101111001111011000111111011011111011111111111111000000000000000000000000000 +251.1005 0.564516 +298.1419 7.684332 +546.2675 100 + +# SampleName = (-)-Bilobalide +# InChI = InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3 +# InChIKey = MOLPUWBMSBJXER-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.008464000018193474 +# MSLevel = MS2 +# IonizedPrecursorMass = 325.0929 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000001000001010000000010000010100001000010011000000100010001001001111011000110111010010011010110101100011000000000000000000000000000 +106.0417 16.245487 +107.0488 3.790614 +109.0647 10.649819 +119.0875 3.519856 +135.1173 4.241877 +163.1123 100 +163.1515 2.888087 +186.4603 2.166065 + +# SampleName = methyl (2S,13bS,14aS,1R,4aR)-2-hydroxy-1,2,3,4,5,8,14,13b,14a,4a-decahydrobenz o[1,2-g]indolo[2,3-a]quinolizinecarboxylate +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m0/s1 +# InChIKey = BLGXFZZNTVWLAY-SCYLSFHTSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.2022 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000110000000000000001000000001100100011110011101001011110011000001100000101111001111011001011100111111101111111111111111000000000000000000000000000 +106.0651 0.510949 +114.37 0.627737 +115.0529 0.525547 +117.0703 1.19708 +127.0524 1.080292 +128.0488 0.408759 +130.0638 0.437956 +131.0855 0.350365 +132.0765 0.452555 +134.0925 0.613139 +134.0999 1.620438 +143.0733 1.109489 +144.0798 100 +144.1141 3.240876 +144.1249 0.481752 +144.1365 2.014599 +144.1644 1.065693 +144.1915 1.459854 +144.252 0.437956 +144.2764 0.321168 +144.3361 0.291971 +144.4759 0.408759 +144.5316 0.306569 +144.5663 0.335766 +144.835 0.291971 +144.8892 0.306569 +146.0915 0.364964 +158.0968 0.686131 +162.0884 1.416058 +177.0839 0.583942 +180.1026 2.613139 +186.0855 0.510949 +191.9406 0.423358 +192.1031 0.306569 +194.118 2.992701 +194.1277 0.364964 +195.1062 0.291971 +198.1073 0.423358 +206.1419 0.291971 +208.109 0.408759 +212.1271 51.124088 +212.1704 2.437956 +212.26 0.613139 +212.4693 0.350365 +212.7911 0.554745 +213.1838 0.321168 +222.1167 0.335766 +224.1265 8.321168 +226.1381 1.036496 +248.1524 0.627737 +250.1275 0.364964 +260.1561 0.379562 +282.1554 0.291971 +288.1384 0.335766 +290.1384 0.364964 +294.1483 2.087591 +306.1463 0.350365 +308.1683 0.437956 +312.1468 0.379562 +326.1771 1.737226 +337.1838 0.364964 +338.1764 0.963504 +355.0322 0.321168 +355.1524 0.350365 +355.1995 80.467153 + +# SampleName = Corynanthine +# InChI = InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 +# InChIKey = BLGXFZZNTVWLAY-DKJBZYCGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01869200002602156 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.2016 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000001000100010110011101001010110011000001100000101111011111011000011100111111101111111111111111000000000000000000000000000 +105.073 1.158413 +106.0631 0.666087 +107.0854 0.92673 +110.0947 0.955691 +115.052 3.272517 +115.0657 0.695048 +117.0683 11.815812 +117.0988 0.579206 +118.0641 0.955691 +119.0788 0.666087 +127.0549 4.604692 +128.0498 1.505937 +130.0645 3.011874 +132.0808 1.419056 +134.0977 3.446279 +136.1089 1.534897 +136.1171 0.781929 +143.0721 6.081668 +144.0797 100 +144.1131 2.345786 +144.1348 1.448016 +144.1913 1.534897 +145.0568 0.724008 +152.1048 2.490588 +156.0837 0.955691 +158.0942 0.955691 +162.0889 3.793802 +164.1114 0.637127 +168.0736 1.100492 +178.0888 0.608167 +180.0984 3.243556 +192.0963 1.100492 +194.1165 1.592818 +206.0929 0.984651 +208.1123 0.984651 +212.1268 5.241819 +218.0958 1.216334 +220.108 1.187373 +224.1289 1.592818 +232.1064 0.724008 +248.1377 0.608167 +260.1381 0.666087 + +# SampleName = Paclitaxel +# InChI = InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54) +# InChIKey = RCINICONZNJXQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0686879999420853 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.3383 +# NumPeaks = 36 +# MolecularFingerPrint = 000000010010000000000000010000000000000000000000010000001000000001000001010101000000000010010010101010011001110100011010001011101011000111111011110011011111111111111000000000000000000000000000 +105.0333 14.772727 +122.0601 14.346591 +133.1043 4.261364 +151.1093 3.551136 +239.1412 4.971591 +240.0978 19.460227 +253.1587 3.693182 +263.1442 4.545455 +268.0919 24.573864 +273.1132 3.267045 +281.1467 7.670455 +286.1043 100 +286.1405 3.551136 +291.1336 7.386364 +299.1598 5.397727 +309.1445 18.892045 +327.1579 22.585227 +329.1397 4.261364 +345.1664 3.551136 +369.1682 12.5 +387.1802 11.079545 +390.1346 3.551136 +447.1968 4.971591 +449.1949 6.107955 +473.1884 3.267045 +491.1971 12.642045 +509.2132 61.647727 +509.2571 6.25 +509.2821 3.835227 +551.2259 25.568182 +569.2324 44.744318 +655.2547 9.517045 +714.2905 3.835227 +716.2872 3.267045 +776.3085 19.034091 +854.337 16.477273 + +# SampleName = Paclitaxel +# InChI = InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54) +# InChIKey = RCINICONZNJXQF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0686879999420853 +# MSLevel = MS2 +# IonizedPrecursorMass = 854.3383 +# NumPeaks = 40 +# MolecularFingerPrint = 000000010010000000000000010000000000000000000000010000001000000001000001010101000000000010010010101010011001110100011010001011101011000111111011110011011111111111111000000000000000000000000000 +105.0316 28.440367 +105.0706 9.633028 +119.086 6.880734 +122.058 34.174312 +135.08 5.045872 +147.1145 5.275229 +149.0548 5.733945 +149.0994 10.550459 +161.1014 7.568807 +177.0877 8.715596 +223.1527 6.192661 +239.1011 4.816514 +239.1434 9.40367 +240.0998 44.724771 +249.1294 4.816514 +259.0935 4.587156 +263.1397 16.972477 +267.1376 6.192661 +268.0981 9.40367 +269.0807 5.504587 +281.151 20.183486 +286.1039 100 +286.1579 5.275229 +291.1384 13.761468 +297.1407 5.963303 +309.143 39.449541 +327.1567 33.944954 +345.1659 7.798165 +351.1573 5.045872 +359.192 4.816514 +369.1696 12.844037 +387.1752 14.220183 +491.2062 8.944954 +509.188 9.633028 +509.2186 40.59633 +509.2672 6.422018 +551.2073 5.504587 +551.2514 6.651376 +569.2363 12.385321 +655.2518 10.321101 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04695999996329192 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.2020 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +144.0817 2.923264 +152.0516 4.99391 +152.0621 5.724726 +153.0689 26.552984 +154.0636 7.308161 +165.0708 2.557856 +167.0743 14.616322 +168.0806 10.109622 +178.0617 7.795371 +179.0709 6.211937 +180.0774 95.127893 +180.1164 5.602923 +181.0634 8.64799 +181.0787 7.917174 +181.0902 4.750305 +182.0919 15.712546 +190.0643 22.411693 +191.0712 45.188794 +191.1059 3.532278 +192.0783 23.142509 +193.0723 2.557856 +193.09 3.288672 +194.0929 12.667479 +195.1033 3.045067 +196.1007 4.872107 +196.115 3.045067 +197.1055 12.545676 +205.075 2.679659 +206.0785 2.436054 +207.0642 36.906212 +207.0748 20.341048 +207.0898 41.412911 +207.1169 3.16687 +207.1318 2.436054 +207.1521 2.436054 +208.0739 100 +208.0952 39.220463 +208.1451 4.141291 +209.1029 5.481121 +220.0922 3.532278 +221.1068 11.449452 +222.0994 5.481121 +222.1169 2.679659 +223.1218 29.476248 +223.1527 2.557856 +224.0913 4.141291 +225.1019 2.436054 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.001040000029206567 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1874 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +129.487 0.77932 +135.3748 0.380156 +154.0535 0.418171 +180.0808 1.159475 +182.0846 0.456187 +194.0993 0.475195 +195.0918 1.80574 +200.7673 0.665273 +223.1234 6.861813 +237.1191 0.703288 +249.1025 3.782551 +251.1169 0.589242 +275.8554 0.855351 +301.1151 0.380156 +335.1258 0.380156 +337.235 0.589242 +337.2544 0.589242 +338.1867 100 + +# SampleName = Animicin A +# InChI = InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34) +# InChIKey = UIFFUZWRFRDZJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004859999876316579 +# MSLevel = MS2 +# IonizedPrecursorMass = 547.2661 +# NumPeaks = 99 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000001000001010001000000000010010010100010000001010111111111001001111011101110111111011011010111111111111000000000000000000000000000 +101.0603 12.55006 +101.0878 0.565679 +101.1049 0.165198 +101.1531 0.165198 +108.0454 0.500601 +117.0469 0.215258 +126.6225 0.105126 +133.0408 0.605727 +145.0784 0.140168 +161.0346 2.072487 +161.0647 0.180216 +173.0103 0.140168 +173.0719 0.625751 +175.0249 0.115138 +190.0766 0.110132 +191.0807 4.810773 +191.1214 0.230276 +199.1399 0.115138 +201.0619 0.240288 +217.0637 1.001201 +219.0767 13.371045 +219.1207 0.585703 +219.1502 0.140168 +219.1774 0.130156 +219.2176 0.180216 +244.9999 0.120144 +245.0553 60.898078 +245.0997 2.157589 +245.127 1.196436 +245.1432 0.165198 +245.1625 0.395475 +245.2013 0.755907 +245.2231 0.105126 +245.2391 0.220264 +245.2571 0.160192 +245.2848 0.10012 +245.3019 0.265318 +245.3475 0.135162 +245.3969 0.15018 +245.4335 0.120144 +245.4518 0.15018 +245.4832 0.135162 +245.5001 0.135162 +245.5289 0.27533 +245.5756 0.265318 +245.594 0.105126 +245.69 0.15018 +245.7503 0.155186 +245.7979 0.115138 +245.8482 0.165198 +245.887 0.180216 +245.9159 0.185222 +245.9753 0.115138 +246.0097 0.130156 +246.0607 0.185222 +246.2241 0.105126 +246.2904 0.115138 +262.0655 0.145174 +263.0659 28.328995 +263.1175 1.306568 +263.1762 0.280336 +263.215 0.355427 +263.2971 0.105126 +263.3412 0.160192 +263.4043 0.155186 +263.4648 0.15018 +263.583 0.110132 +263.597 0.135162 +263.6276 0.120144 +263.6682 0.145174 +263.8402 0.10012 +263.9802 0.120144 +264.2361 0.115138 +299.0041 0.165198 +301.2005 1.326592 +301.2261 0.145174 +318.3523 0.20024 +321.3649 0.12515 +329.2242 0.170204 +373.2104 0.215258 +373.2307 0.110132 +383.0116 0.330396 +401.2062 11.929315 +401.2657 0.445535 +401.3103 0.240288 +401.3824 0.140168 +401.4429 0.105126 +401.7669 0.105126 +402.001 0.12515 +402.2178 0.145174 +402.6338 0.105126 +445.1968 4.640569 +445.2535 0.395475 +445.3044 0.15018 +445.5949 0.115138 +465.0163 0.245294 +522.48 0.160192 +543.5243 0.110132 +547.2642 100 + +# SampleName = Ginkgolide B +# InChI = InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 +# InChIKey = SQOJOAFXDQDRGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0709679999886248 +# MSLevel = MS2 +# IonizedPrecursorMass = 423.1296 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000001000001010000000010000010100001000010001000000100010001001001100011000110111010010011010110101100011000000000000000000000000000 +125.024 100 +125.0578 4.332875 +125.0722 1.100413 +125.0985 1.925722 +125.1288 1.054562 +125.5239 0.596057 +127.0356 0.779459 +133.0668 0.550206 +137.0647 0.939936 +139.0371 0.641907 +141.0176 9.926639 +141.0488 0.618982 +143.033 2.659331 +146.0389 0.779459 +147.0456 2.453003 +147.1167 0.687758 +149.0579 2.728106 +149.0981 2.017423 +151.1092 0.939936 +152.6519 0.756534 +154.0216 1.444292 +157.0668 0.756534 +158.0703 0.985786 +162.0256 0.573132 +163.1128 1.100413 +165.0572 2.521779 +165.1224 1.719395 +167.0323 0.962861 +169.068 0.802384 +174.0314 4.493352 +174.0667 0.710683 +175.0406 5.020633 +175.0775 1.192114 +175.1097 0.917011 +176.9853 0.664833 +177.0896 1.054562 +177.1306 2.338377 +179.1068 8.66575 +181.1248 1.581843 +181.1563 0.733608 +181.616 0.550206 +184.0554 0.573132 +185.0687 0.756534 +186.0664 2.338377 +187.1419 1.444292 +187.1598 1.352591 +189.0565 1.673544 +191.113 1.535993 +191.9454 0.756534 +195.1345 0.641907 +197.1316 1.031637 +201.0105 0.550206 +201.1294 1.283815 +204.0814 0.596057 +204.1174 3.507565 +205.1473 0.779459 +207.1038 3.622192 +209.1145 0.87116 +213.1367 0.550206 +215.1453 4.516277 +215.1897 0.550206 +217.4232 0.756534 +219.1445 0.550206 +221.1088 0.733608 +230.0615 1.215039 +231.0988 1.74232 +231.139 3.163686 +232.1121 3.278313 +232.1411 0.664833 +233.1207 0.618982 +233.1589 3.071985 +235.1254 0.756534 +240.5909 0.733608 +243.139 3.690967 +244.1109 0.710683 +245.112 0.848235 +246.1253 0.710683 +247.1359 4.607978 +249.1109 2.796882 +249.1595 0.985786 +259.1322 3.530491 +261.1522 2.384227 +263.1244 1.581843 +269.1242 0.87116 +271.1415 0.687758 +272.1115 1.192114 +275.1254 1.031637 +277.1427 1.811096 +287.1306 4.3558 +291.1208 0.596057 +367.1442 1.490142 + +# SampleName = Animicin A +# InChI = InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34) +# InChIKey = UIFFUZWRFRDZJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004859999876316579 +# MSLevel = MS2 +# IonizedPrecursorMass = 547.2661 +# NumPeaks = 131 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000000001000001010001000000000010010010100010000001010111111111001001111011101110111111011011010111111111111000000000000000000000000000 +100.0403 1.259756 +101.0601 37.210735 +101.0882 1.191291 +101.1049 0.540874 +101.1178 0.438176 +101.1293 0.150623 +101.1535 0.595646 +101.2229 0.13693 +104.1989 0.150623 +107.034 0.239628 +107.0449 0.205395 +108.0444 11.700671 +108.075 0.424483 +108.0923 0.27386 +108.1422 0.178009 +108.6811 0.164316 +112.0038 0.150623 +117.0455 6.33986 +118.0319 0.267014 +118.7094 0.184856 +126.0184 0.184856 +129.0466 0.219088 +129.0932 0.15747 +130.0657 0.41079 +133.0401 13.898398 +133.0735 0.472409 +133.1018 0.178009 +133.1492 0.205395 +134.0224 0.143777 +134.7712 0.267014 +135.0346 0.472409 +136.0387 2.91661 +137.9184 0.171163 +145.0771 1.355607 +145.1025 0.164316 +146.0622 0.342325 +151.0565 0.383404 +155.0582 0.54772 +158.0497 0.424483 +158.0604 0.178009 +161.0346 31.185814 +161.0717 1.273449 +161.0926 0.232781 +161.122 0.287553 +161.1525 0.417637 +161.2114 0.239628 +161.3628 0.15747 +161.3961 0.15747 +162.0363 0.13693 +162.0492 0.41079 +163.0266 0.308093 +163.0619 0.869506 +164.0706 0.780501 +171.0562 0.41079 +172.0588 0.171163 +173.0718 9.769958 +173.1135 0.465562 +173.1924 0.178009 +175.0097 0.143777 +175.0293 0.506641 +175.0493 0.27386 +180.0274 0.643571 +186.5974 0.13693 +189.0649 0.753115 +190.0354 0.540874 +190.0728 4.121594 +190.1137 0.150623 +191.0816 100 +191.1132 0.349172 +191.1244 2.985075 +191.1466 1.129673 +191.178 0.15747 +191.2096 1.273449 +191.2476 0.267014 +191.275 0.225935 +191.2961 0.397097 +191.35 0.527181 +191.3909 0.403944 +191.4241 0.178009 +191.4506 0.205395 +191.4711 0.246474 +191.5255 0.2944 +191.5654 0.451869 +191.5893 0.15747 +191.6078 0.246474 +191.6497 0.178009 +191.7117 0.260167 +191.7671 0.308093 +191.7959 0.212242 +191.8454 0.184856 +191.9458 0.267014 +191.9762 0.143777 +192.01 0.178009 +192.083 0.575106 +192.15 0.184856 +192.2219 0.191702 +192.315 0.164316 +192.4301 0.198549 +192.467 0.191702 +201.0685 0.492948 +203.0486 0.383404 +208.1318 0.150623 +216.0585 0.212242 +216.9993 0.225935 +217.062 3.142544 +218.031 0.513488 +218.0676 1.430919 +218.0914 0.184856 +219.0764 16.102971 +219.1154 0.766808 +219.1421 0.41079 +219.2144 0.15747 +219.2366 0.171163 +234.0649 1.09544 +235.0706 0.205395 +244.0502 0.451869 +245.0563 3.142544 +245.096 0.219088 +262.0552 0.84212 +262.0757 0.184856 +263.0661 0.862659 +283.1853 0.15747 +311.1999 0.150623 +329.2235 0.862659 +357.2171 0.171163 +373.2118 0.403944 +397.2386 0.150623 +401.2113 1.25291 +401.2643 0.143777 +407.549 0.143777 +408.1575 0.191702 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +150.0251 8.898305 +165.0646 8.898305 +274.9952 100 +275.0117 9.322034 +275.0447 12.711864 +305.0053 13.983051 + +# SampleName = Chloramphenicol +# InChI = InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 +# InChIKey = WIIZWVCIJKGZOK-RKDXNWHRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002843999936885666 +# MSLevel = MS2 +# IonizedPrecursorMass = 323.0196 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010010000001000000110000001000100000011110110000001100010111100001010010101000110111101110101010101011011111011111000000000000000000000000000 +118.0669 11.026616 +146.0548 9.125475 +148.058 11.026616 +165.0664 100 +206.0357 7.604563 +241.0155 11.787072 +257.9915 31.939163 +274.9982 36.501901 + +# SampleName = Cholic acid +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) +# InChIKey = BHQCQFFYRZLCQQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.2768 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +431.2744 100 + +# SampleName = (1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol +# InChI = InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3 +# InChIKey = FRSRMZNTUGSNRW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001035999957821332 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.1962 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000100110010101000010110001001101110110100110011111000000011111011111111011011111111111000000000000000000000000000 +291.1007 1.204819 +294.1237 4.435926 +308.136 7.447974 +308.1518 2.519168 +310.118 8.433735 +324.1325 1.423877 +325.1418 34.282585 +325.175 1.533406 +325.1956 2.026287 +325.2272 1.423877 +336.1672 1.588171 +337.1424 15.881709 +338.1282 1.150055 +339.1653 3.176342 +351.1474 1.259584 +368.1843 100 +368.2436 5.421687 +368.2989 2.081051 +368.3596 1.752464 +386.194 58.707558 + +# SampleName = Hydrastine +# InChI = InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 +# InChIKey = JZUTXVTYJDCMDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0366080000162583 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1442 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +149.0595 7.145231 +160.056 1.960784 +176.0707 4.752409 +188.0686 2.226653 +189.0811 1.82785 +190.0852 59.388501 +190.1093 1.395813 +190.1269 3.389831 +190.1683 0.797607 +190.214 0.830841 +190.4203 0.697906 +191.0946 1.728149 +193.0496 2.126952 +195.0592 0.930542 +206.0784 1.661682 +207.0882 1.063476 +222.0688 0.963775 +235.0623 0.697906 +250.0562 1.163177 +250.0686 0.73114 +251.101 1.163177 +265.082 4.087737 +267.0985 1.362579 +277.0864 2.758391 +278.0762 0.997009 +279.0606 0.930542 +279.0962 1.129944 +280.0783 1.595214 +282.0865 2.359588 +290.0483 0.764374 +291.0648 1.927551 +292.0685 3.223662 +293.0777 22.731805 +293.1281 2.060485 +294.0871 4.553008 +295.0932 7.078764 +297.1081 2.592223 +297.1328 0.797607 +302.0495 1.030243 +302.0609 1.296112 +304.0704 1.561981 +305.0739 2.492522 +307.103 0.73114 +308.0619 2.658691 +308.1029 0.897308 +319.0745 0.830841 +319.0957 1.296112 +320.0652 5.117979 +322.0796 4.154204 +323.0889 100 +323.139 1.362579 +323.1748 1.761383 +323.2048 1.794616 +323.2499 1.395813 +323.3035 1.063476 +323.4262 0.897308 +323.4973 0.664673 +323.5849 0.830841 +323.646 0.73114 +323.6749 0.73114 +323.8562 0.963775 +324.0581 0.697906 +324.0991 0.963775 +324.5087 0.73114 +325.099 2.691924 +333.0744 1.262878 +335.0893 10.800931 +335.1053 2.259887 +335.128 0.764374 +337.107 1.063476 +338.1271 1.030243 +341.0933 1.329345 +348.1202 1.628448 +351.1078 1.861083 +353.0954 3.323363 +366.1321 3.456298 +384.1431 27.583915 + +# SampleName = Ginkgolide A +# InChI = InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 +# InChIKey = FPUXKXIZEIDQKW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.056347999986883224 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.1347 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001010000000010000011100001000010001001000100010001001001111011000110111010010011010110101100011000000000000000000000000000 +277.0995 1.412239 +289.1473 1.748487 +291.1494 1.815736 +301.1531 3.093477 +307.1414 2.555481 +317.1308 2.420982 +319.1555 9.616678 +333.1339 4.236718 +333.1609 1.479489 +335.1505 10.221923 +351.1438 100 +351.2007 5.581708 +363.144 13.853396 +379.1447 7.868191 +407.1343 45.729657 + +# SampleName = Chenodeoxycholic acid +# InChI = InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) +# InChIKey = RUDATBOHQWOJDD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.016239999979461572 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.2854 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +139.9587 1.43481 +180.5085 1.996257 +210.8719 1.247661 +214.8234 1.746725 +391.2834 100 + +# SampleName = Rhein +# InChI = InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) +# InChIKey = FCDLCPWAQCPTKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.036024000053203054 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0394 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000001011100010000100110011110001010100101001111000000000000000000000000000 +241.0462 22.222222 +285.0395 100 + +# SampleName = Primuliten +# InChI = InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H +# InChIKey = IYBLVRRCNVHZQJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0703 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +103.0531 3.502825 +137.0237 8.813559 +239.0687 100 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) +# InChIKey = UHDGCWIWMRVCDJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003484000018261213 +# MSLevel = MS2 +# IonizedPrecursorMass = 244.0928 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +112.0501 100 +112.08 3.240324 +112.0981 0.918092 +112.1052 1.062106 +112.1486 1.368137 +112.1732 0.450045 +112.242 0.39604 +112.2778 0.39604 +112.5971 0.450045 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +153.0149 1.057935 +176.9877 29.168766 +177.0224 1.108312 +255.0636 100 + +# SampleName = Rhein +# InChI = InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) +# InChIKey = FCDLCPWAQCPTKC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.011975999939295434 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0248 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000010000000001011100010000100110011110001010100101001111000000000000000000000000000 +118.9667 0.636132 +119.0359 0.524809 +141.0163 0.683842 +157.7789 0.620229 +183.0437 3.244275 +201.0204 0.620229 +211.0412 1.765267 +239.034 100 +239.0817 2.862595 +239.1031 1.606234 +239.1366 0.429389 +239.1779 1.447201 +239.2236 0.365776 +239.2702 0.349873 +239.3096 0.556616 +239.3581 0.397583 +239.4931 0.365776 +239.5186 0.397583 +239.5502 0.333969 +239.6037 0.413486 +239.6435 0.381679 +239.7047 0.556616 +239.7864 0.477099 +283.0244 24.634224 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.060996000030399955 +# MSLevel = MS2 +# IonizedPrecursorMass = 213.1023 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +115.055 2.711864 +118.0652 3.254237 +128.0448 3.186441 +129.0543 2.915254 +130.0675 1.491525 +142.0677 2.508475 +143.0666 3.389831 +144.071 2.101695 +144.0804 9.830508 +155.0608 12.542373 +168.0683 3.457627 +169.0754 86.033898 +170.0828 100 +170.121 2.915254 +198.0747 4.813559 + +# SampleName = Chenodeoxycholic acid +# InChI = InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) +# InChIKey = RUDATBOHQWOJDD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.016239999979461572 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.2854 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +146.2849 2.255639 +180.9674 2.105263 +247.2943 1.578947 +340.3483 1.654135 +347.9518 1.879699 +357.6742 1.729323 +391.2825 100 + +# SampleName = Chrysin +# InChI = InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H +# InChIKey = RTIXKCRFFJGDFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +101.0388 0.061091 +107.0151 0.234391 +115.0566 0.108468 +117.0343 0.036156 +118.4439 0.039896 +119.0483 0.026182 +121.0294 0.058598 +131.7029 0.024935 +133.2249 0.053611 +134.9792 0.057351 +139.0566 0.029922 +140.2202 0.037403 +141.2373 0.063585 +143.0485 0.529872 +145.0277 0.340365 +151.0022 0.051117 +152.0618 0.048624 +153.0699 0.062338 +155.0517 0.04613 +165.0715 0.140884 +167.0501 0.09226 +171.0924 0.026182 +171.8888 0.027429 +176.6389 0.027429 +180.0562 0.145871 +181.0775 0.061091 +183.0438 0.057351 +185.0559 0.104728 +187.045 0.074806 +197.0604 0.033662 +208.0581 0.032416 +209.0617 0.476262 +209.1234 0.052364 +211.0393 0.13465 +251.0912 0.041143 +252.693 0.028675 +252.9669 0.089767 +253.0501 100 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012996000009479758 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0877 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +107.9329 0.687947 +124.5262 0.577876 +133.8615 0.90809 +162.8594 1.128233 +163.1066 0.935608 +168.0738 1.816181 +196.0638 89.818382 +196.1082 2.944414 +196.1562 0.935608 +196.1927 1.183269 +196.887 1.43093 +211.087 100 + +# SampleName = Hematoxylin +# InChI = InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2 +# InChIKey = WZUVPPKBWHMQCE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799994263056 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0717 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000000000010100001010010011000100110000000000011100011000011110011110001011010101001111000000000000000000000000000 +102.0637 1.567164 +119.0426 2.238806 +125.0245 1.940299 +175.0518 1.641791 +179.0326 6.492537 +203.7443 2.164179 +283.0567 2.761194 +288.6068 1.492537 +300.0566 8.358209 +300.0959 1.791045 +301.0709 100 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01721200001725265 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.0666 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +104.0268 1.433447 +106.0458 1.296928 +109.3821 0.921502 +118.9996 0.853242 +119.0498 100 +119.0801 3.583618 +119.1021 0.716724 +119.1498 1.16041 +123.8884 1.228669 +134.0559 2.730375 +134.0642 1.843003 +136.0709 1.194539 +152.7821 1.433447 +162.0553 0.955631 +163.0387 27.474403 +163.0756 1.467577 +163.0867 1.023891 +180.0684 12.1843 + +# SampleName = (+)-Bicuculline +# InChI = InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3 +# InChIKey = IYGYMKDQCDOMRE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03673600002684907 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.1129 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111010100000000011010011111101011111111111111000000000000000000000000000 +135.0463 0.545137 +149.0585 2.725687 +161.0704 0.741387 +165.0725 0.523332 +175.0347 0.784998 +176.0684 4.099433 +177.0102 0.545137 +179.0368 0.806803 +188.0711 1.199302 +189.0757 4.208461 +190.0849 18.447449 +190.1274 0.806803 +191.0535 0.632359 +191.0895 0.850414 +205.0664 1.133886 +219.0448 0.784998 +221.0533 0.545137 +233.0565 2.180549 +249.0526 8.656782 +251.0726 1.591801 +261.0542 5.669429 +263.0678 1.74444 +267.0683 0.850414 +277.0474 24.44396 +277.1003 1.090275 +279.0645 5.146097 +281.0839 1.003053 +289.0457 6.410816 +289.0745 0.632359 +291.0648 2.354993 +292.0699 0.545137 +293.0713 0.741387 +295.0613 3.118186 +303.0641 1.591801 +306.9278 0.588748 +307.0576 100 +307.1123 4.513737 +307.1679 1.351941 +307.2208 1.700829 +307.4439 0.566943 +307.5187 0.523332 +307.5659 0.741387 +309.0693 0.915831 +309.0878 0.501526 +319.0564 12.756215 +319.0997 0.523332 +321.073 0.566943 +325.0733 3.358046 +335.0811 1.918884 +337.064 1.090275 +337.076 0.937636 +350.1081 1.155691 +368.1111 28.1727 + +# SampleName = Harmine +# InChI = InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +# InChIKey = BXNJHAXVSOCGBA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.012996000009479758 +# MSLevel = MS2 +# IonizedPrecursorMass = 211.0877 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000001001110010001000000110000001110011100000000010000111100111110001100111111000000000000000000000000000 +167.0599 4.715447 +168.0613 5.203252 +168.0692 100 +168.1066 5.04065 +195.0472 3.739837 +195.0555 37.723577 +196.0651 36.585366 +196.0729 4.552846 + +# SampleName = Canadine +# InChI = InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 +# InChIKey = VZTUIEROBZXUFA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06584800001974145 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.1544 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001000000000010110000001001110110001001101110000101111011111000000011010011111111011011111111111000000000000000000000000000 +149.057 13.837638 +165.0866 9.9631 +176.0689 100 +176.1116 4.428044 +340.1516 65.682657 + +# SampleName = Homoharringtonine +# InChI = InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3 +# InChIKey = HYFHYPWGAURHIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04217200000766752 +# MSLevel = MS2 +# IonizedPrecursorMass = 546.2698 +# NumPeaks = 89 +# MolecularFingerPrint = 000000000000000000100000000100000000000000000000000000001000000001000001010100000010110011101001101110011001101110110101111001111011000111111011011111011111111111111000000000000000000000000000 +107.0847 2.396405 +109.0631 3.544683 +109.0694 2.496256 +111.0777 1.098352 +120.0804 1.497753 +123.0795 4.692961 +126.0898 3.744383 +149.0521 1.697454 +149.0633 1.797304 +150.0898 23.814279 +159.0488 0.998502 +161.0604 1.048427 +165.0695 1.647529 +167.1085 1.397903 +173.0515 1.597604 +173.0632 1.248128 +176.0694 10.334498 +176.0923 1.547678 +181.0984 1.997004 +185.0564 1.098352 +187.074 1.597604 +191.0853 2.34648 +195.0808 1.198203 +197.0946 1.747379 +207.0752 1.697454 +208.1144 1.797304 +209.0554 1.248128 +209.1029 1.198203 +211.0693 3.494758 +211.1091 1.198203 +213.0878 1.148278 +214.0818 2.446331 +215.0685 4.29356 +216.0997 1.647529 +219.0769 1.547678 +223.0712 8.337494 +223.1083 6.040939 +225.084 3.794309 +226.0824 15.52671 +226.124 2.496256 +227.0545 1.347978 +227.093 24.163754 +229.0882 2.296555 +229.1059 7.139291 +230.1176 2.596106 +236.076 1.697454 +236.1063 4.143784 +237.0871 3.394908 +238.0637 1.098352 +238.0853 5.341987 +238.1205 2.496256 +239.0711 2.04693 +240.0735 1.347978 +240.0986 19.271093 +240.1272 2.296555 +240.1597 0.998502 +241.0769 2.196705 +242.0785 3.994009 +249.09 3.694458 +250.0946 2.745881 +251.1016 21.417873 +252.067 1.248128 +252.0839 1.347978 +252.0993 2.895657 +253.0887 2.795806 +253.1013 8.587119 +254.1154 6.54019 +255.0951 4.643035 +255.1113 1.248128 +256.0897 1.148278 +266.1148 31.702446 +267.1217 20.469296 +268.0957 4.892661 +268.1303 7.838243 +269.1092 1.597604 +269.1239 1.148278 +270.1136 6.340489 +281.1147 2.945582 +282.1118 2.596106 +283.1187 5.891163 +284.1245 14.328507 +296.1201 2.196705 +298.1414 100 +298.194 5.341987 +298.2286 1.697454 +298.3081 1.397903 +299.1139 1.148278 +316.1493 6.83974 +546.2657 1.697454 + +# SampleName = Primuliten +# InChI = InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H +# InChIKey = IYBLVRRCNVHZQJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0703 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100000000010100011110001010100101001111000000000000000000000000000 +103.0547 100 +115.0606 24.427481 +129.0265 17.557252 +129.0333 45.038168 +137.0206 70.229008 +139.0525 80.152672 +164.0568 34.351145 +165.0691 72.519084 +239.0716 27.480916 + +# SampleName = Solasodine +# InChI = InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 +# InChIKey = KWVISVAMQJWJSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0443839999775264 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.3367 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000001000000001100000110000001110001011110011001011100111101110001111011000011101010101111111011111110111000000000000000000000000000 +107.0834 2.273761 +109.1029 1.500682 +114.0891 2.137335 +121.1 2.137335 +124.1145 0.95498 +126.1258 1.500682 +133.0995 1.273306 +157.1006 2.273761 +253.1942 4.774898 +271.2019 6.139154 +396.3241 8.503865 +414.3337 100 + +# SampleName = Chenodeoxycholic acid +# InChI = InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) +# InChIKey = RUDATBOHQWOJDD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.016239999979461572 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.2854 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +103.8709 5.6 +141.6147 6.666667 +185.5523 6.133333 +268.6441 7.2 +345.287 6.133333 +373.2689 13.333333 +391.2853 100 + +# SampleName = Chrysophanic acid +# InChI = InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 +# InChIKey = LQGUBLBATBMXHT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +104.4922 0.837776 +155.6661 1.142422 +169.8251 0.799695 +193.0859 0.837776 +209.0651 0.913938 +225.0544 5.21706 +231.1354 0.952018 +237.9116 0.875857 +253.0506 100 + +# SampleName = Linolenic acid +# InChI = InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- +# InChIKey = DTOSIQBPPRVQHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004199999978027336 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.2173 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011001000000100000001000000110101100010000000000000000000000000000 +119.0338 8.665906 +173.1918 3.192702 +209.8382 3.420753 +257.9412 3.762828 +277.2165 100 + +# SampleName = Panthenol +# InChI = InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) +# InChIKey = SNPLKNRPJHDVJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208799998333234 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1241 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110000001000011000001110000011010011011111110010000000000000000000000000000 +100.0406 6.663041 +100.0752 0.543922 +101.0525 0.707098 +102.056 100 +102.0856 3.671471 +102.1027 1.115039 +102.1273 0.788686 +102.1496 1.387 +108.0829 2.393255 +116.0718 0.571118 +117.106 0.598314 +124.0757 0.707098 +126.0925 16.915964 +126.131 0.652706 +129.0576 3.317922 +130.0513 5.303236 +132.0653 0.62551 +144.0966 0.571118 +146.0797 3.535491 +156.1024 2.937177 +167.3965 0.707098 +172.095 2.529236 +174.1094 2.066902 +204.1236 23.850965 + +# SampleName = Chrysophanic acid +# InChI = InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 +# InChIKey = LQGUBLBATBMXHT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +100.8506 4.276316 +120.7015 3.947368 +138.749 2.412281 +171.0236 2.412281 +171.0949 2.850877 +174.9374 5.701754 +203.1635 3.179825 +225.0553 23.464912 +236.0465 2.741228 +253.0515 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0972 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +103.0551 7.3903 +105.0684 3.579677 +115.0534 100 +116.0489 3.34873 +116.0596 10.39261 +117.0584 64.896074 +118.0644 77.482679 +118.0916 3.926097 +127.0529 5.080831 +128.051 2.540416 +130.0653 24.364896 +131.0738 4.04157 +132.0825 6.928406 +140.0492 2.540416 +141.0536 4.157044 +142.0645 33.371824 +143.0717 40.415704 +144.0776 5.311778 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0972 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +115.0536 11.70916 +117.0606 2.832861 +117.0692 4.249292 +118.065 100 +118.0935 2.077432 +118.1009 2.644004 +127.0545 3.021719 +130.0613 2.17186 +130.0663 3.116147 +132.0796 18.508026 +142.0665 8.120869 +143.0735 11.898017 +144.0792 30.68933 +145.0072 2.92729 +146.0597 96.222852 +146.0943 2.832861 +159.0912 9.537299 +170.0575 15.391879 +188.0712 8.120869 + +# SampleName = Digitoxin +# InChI = InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3 +# InChIKey = WDJUZGPOPHTGOT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.4480 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000010001000001000100000010000011100001011010011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +189.0922 0.146092 +228.2991 0.132811 +393.447 0.325387 +397.9505 0.298825 +404.3474 0.272262 +502.1236 0.132811 +503.302 0.219138 +530.8402 0.278903 +633.3588 0.511322 +763.3589 0.139451 +763.4235 18.20838 +763.5185 0.84999 +763.5559 0.325387 +763.5992 0.265622 +763.6506 0.391792 +763.6887 0.258981 +763.7848 0.292184 +763.9402 1.381234 +764.0027 0.212498 +764.0683 0.2457 +764.1429 0.205857 +764.1968 0.265622 +764.2677 0.219138 +764.3278 0.199216 +764.4151 0.464838 +764.4814 0.318746 +764.5557 0.225779 +764.6117 0.199216 +764.8197 0.199216 +764.8519 0.192576 +764.9246 0.139451 +764.9594 0.166014 +765.0282 0.185935 +765.1305 0.252341 +765.195 0.172654 +765.2852 0.219138 +765.4932 0.159373 +766.1212 0.199216 +793.4261 1.899196 +793.5043 0.2457 +793.5663 0.139451 +793.9164 0.677336 +793.9743 0.212498 +823.1749 0.172654 +823.237 0.471479 +823.4461 100 + +# SampleName = Linolenic acid +# InChI = InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- +# InChIKey = DTOSIQBPPRVQHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.004199999978027336 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.2173 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011001000000100000001000000110101100010000000000000000000000000000 +116.7604 3.144654 +117.8034 3.301887 +119.0322 5.81761 +123.9125 3.301887 +137.1653 8.490566 +155.1045 3.616352 +182.1333 3.144654 +206.2378 5.660377 +277.2168 100 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 +# InChIKey = UCTWMZQNUQWSLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.067276000009997 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0822 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +103.0992 6.542056 +106.9702 9.034268 +122.0375 100 +149.0441 11.52648 +149.0557 10.280374 +164.0727 41.433022 +164.1235 6.542056 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 +# InChIKey = DFPMSGMNTNDNHN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029703999871344422 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.1719 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +103.0382 0.199634 +107.0151 0.282815 +113.0297 0.191316 +119.0473 0.299451 +119.0618 0.332723 +131.0173 0.166362 +135.7203 0.199634 +145.028 0.499085 +145.4013 0.474131 +151.0053 2.919647 +151.0296 0.224588 +165.0145 0.490767 +167.0276 0.17468 +174.999 1.289303 +175.4173 0.166362 +177.014 0.623856 +177.0452 0.232906 +179.0505 0.182998 +186.8527 0.249543 +193.0145 0.673765 +193.044 0.191316 +211.0214 0.274497 +211.7563 0.332723 +217.0053 0.191316 +227.5484 0.357678 +235.0252 1.871569 +235.04 0.307769 +247.6121 0.224588 +253.0361 0.415904 +271.0602 14.473465 +271.1039 0.856763 +271.1283 0.374314 +272.0692 0.291133 +274.9813 0.257861 +279.0407 0.282815 +295.0563 0.515721 +313.0652 0.82349 +313.0801 1.463983 +313.1162 0.207952 +336.9804 0.199634 +337.0545 0.17468 +337.0785 0.241224 +339.0711 0.806854 +345.1104 0.415904 +355.0911 0.465813 +357.0854 0.232906 +363.0183 0.282815 +373.0773 0.399268 +373.0994 0.731991 +375.9626 0.515721 +397.0827 0.282815 +415.1024 0.34936 +417.1173 0.282815 +433.1288 0.241224 +433.1447 0.748628 +458.9466 0.232906 +459.111 12.210947 +459.1666 0.623856 +459.1895 0.765264 +459.232 0.316087 +459.3044 0.241224 +459.4151 0.166362 +460.1154 0.399268 +475.6926 0.316087 +510.1906 0.166362 +576.3209 0.232906 +579.002 0.199634 +579.0641 0.241224 +579.1707 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04637600000023667 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0972 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +103.0049 1.263642 +115.0551 1.32108 +118.0658 10.166571 +130.0659 1.378518 +132.0812 7.064905 +142.0656 1.723148 +144.0797 15.393452 +145.0074 2.871913 +146.0598 73.291212 +146.0938 2.469845 +159.092 8.328547 +170.059 5.399196 +188.0695 100 +188.1073 2.067777 +188.1192 1.378518 +188.1337 1.263642 + +# SampleName = 2'-Deoxycytidine 5'-monophosphate +# InChI = InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) +# InChIKey = NCMVOABPESMRCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012417999926128687 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0642 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000010001000010000001001001111010010100011110001111001010100111100001011110101111111100011110110010101111011111010111000000000000000000000000000 +112.0503 100 +112.0838 3.817915 +170.9137 2.202643 +229.9248 3.010279 + +# SampleName = 6,7-Dimethoxy-4-methylcoumarin +# InChI = InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3 +# InChIKey = GBYDSYPGGDKWGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513600001767372 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0809 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001000100000000000010001000011010001000000110000000001001100000000010011011110011010100101101111000000000000000000000000000 +105.0696 0.610128 +150.0656 0.793167 +160.0563 1.098231 +162.0697 1.95241 +165.0891 3.14216 +177.0533 0.976205 +177.0905 0.640635 +193.0833 2.562538 +205.046 2.593045 +205.0548 1.128737 +206.0574 3.233679 +220.9987 0.671141 +221.0794 100 + +# SampleName = 6,7-Dimethoxy-4-methylcoumarin +# InChI = InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3 +# InChIKey = GBYDSYPGGDKWGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513600001767372 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0809 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001000100000000000010001000011010001000000110000000001001100000000010011011110011010100101101111000000000000000000000000000 +103.0539 100 +104.063 11.490683 +105.0355 6.521739 +105.0683 40.062112 +107.0495 23.913043 +115.0523 46.273292 +118.0409 8.695652 +119.0495 10.559006 +120.057 11.180124 +121.0659 41.925466 +131.0489 50.621118 +132.0572 7.763975 +135.0407 13.975155 +147.045 23.291925 +148.0513 19.875776 +149.061 13.664596 +160.046 12.732919 +160.0529 11.180124 +175.0396 7.453416 +177.054 15.217391 +205.0504 33.229814 + +# SampleName = 2'-Deoxycytidine 5'-monophosphate +# InChI = InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) +# InChIKey = NCMVOABPESMRCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06041799997547059 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.0496 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000010001000010000001001001111010010100011110001111001010100111100001011110101111111100011110110010101111011111010111000000000000000000000000000 +110.035 4.36949 +114.7147 1.149866 +176.9963 4.791108 +195.0065 15.82982 +245.0353 0.843235 +263.0376 2.721349 +263.0601 1.533154 +306.0483 100 + +# SampleName = Chrysophanic acid +# InChI = InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 +# InChIKey = LQGUBLBATBMXHT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +154.0348 7.476636 +155.0525 7.71028 +180.0554 7.242991 +180.2998 14.485981 +181.0642 26.635514 +181.5387 6.074766 +182.0351 8.411215 +195.0429 5.373832 +196.0496 5.373832 +196.083 6.775701 +207.0495 7.943925 +210.0298 27.803738 +224.0482 27.336449 +225.0566 100 +225.0871 9.345794 + +# SampleName = Daphnoretine Acetate +# InChI = InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3 +# InChIKey = JGZOXTSCOZGQNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05659200002128273 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0762 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110010011110011010100101101111000000000000000000000000000 +321.0394 4.368359 +353.0638 100 +353.1139 3.069658 +395.0752 55.726092 + +# SampleName = 2'-Deoxycytidine 5'-monophosphate +# InChI = InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) +# InChIKey = NCMVOABPESMRCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012417999926128687 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0642 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000010001000010000001001001111010010100011110001111001010100111100001011110101111111100011110110010101111011111010111000000000000000000000000000 +112.0504 100 +112.0798 3.730273 +170.9173 3.156385 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) +# InChIKey = OLXZPDWKRNYJJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015275999999175838 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1091 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +117.0495 3.273578 +136.061 100 +136.0947 3.975058 +173.9638 8.339829 +192.9605 16.367888 +251.9754 2.0265 +252.1051 2.572097 + +# SampleName = Daphnoretine Acetate +# InChI = InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3 +# InChIKey = JGZOXTSCOZGQNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0822 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110010011110011010100101101111000000000000000000000000000 +135.0088 4.086022 +163.0032 79.892473 +163.0491 3.010753 +190.9966 100 +191.0338 2.688172 +191.0518 2.795699 +193.9839 3.44086 +206.0176 6.236559 +251.0251 2.150538 +252.0418 13.333333 +252.0587 2.903226 +279.0365 2.258065 +308.0316 4.516129 +318.0264 2.795699 +336.0243 63.44086 +336.0692 5.806452 +351.0449 5.913978 +408.2148 2.473118 + +# SampleName = Oxitriptan 1 +# InChI = InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 +# InChIKey = LDCYZAJDBXYCGN-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0921 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001110000000111011100010000010100111010101110111111011111000000000000000000000000000 +103.0535 0.5565 +106.0637 1.066625 +115.0511 0.510125 +116.0508 0.757459 +117.0531 0.525584 +130.069 0.355542 +131.0477 0.5565 +132.0783 0.757459 +133.0501 0.432834 +134.0587 6.430669 +142.9905 1.143917 +146.0584 0.942959 +148.0753 1.963209 +158.0573 2.411501 +159.063 1.638584 +160.0361 0.371 +160.0737 9.259546 +162.0541 47.410728 +162.0896 2.256918 +162.1432 0.340083 +162.1705 0.448292 +175.0888 3.53996 +176.0705 0.510125 +186.0545 6.167878 +204.0648 100 +204.1047 3.833668 +204.132 1.870459 +204.1951 0.973875 +204.279 0.64925 +204.4374 0.757459 +204.5091 0.355542 +204.7231 0.324625 +221.0051 1.066625 +221.0854 0.711084 + +# SampleName = 6,7-Dimethoxy-4-methylcoumarin +# InChI = InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3 +# InChIKey = GBYDSYPGGDKWGZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513600001767372 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0809 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001000100000000000010001000011010001000000110000000001001100000000010011011110011010100101101111000000000000000000000000000 +105.0702 8.823529 +115.0534 5.882353 +121.0639 10.294118 +131.0497 9.033613 +132.0559 6.932773 +133.065 13.235294 +135.0796 5.882353 +146.0736 10.294118 +146.0789 4.621849 +147.0411 6.722689 +150.0668 23.94958 +160.0527 27.10084 +161.0593 6.722689 +162.0673 33.613445 +165.0906 46.218487 +176.0426 6.512605 +177.0547 35.294118 +177.0859 5.462185 +178.0634 4.411765 +193.0849 8.193277 +205.0472 80.672269 +205.0668 5.042017 +206.0554 34.243697 +221.0803 100 + +# SampleName = DL-6,8-Thioctic acid +# InChI = InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H +# InChIKey = AGBQKNBQESQNJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045688000000154716 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0362 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000010000000000000000000001000000000000000000000000000000100000000000001010000101100001000000010000000100000101001101011001000011100000001001001110101000011000000000000000000000000000 +127.0587 24.384641 +127.0911 1.148671 +127.1125 0.339131 +127.1636 0.350071 +137.0625 0.809539 +139.0747 2.428618 +141.0919 1.039274 +159.0486 3.467892 +171.0483 100 +171.0854 3.599169 +171.1128 1.061153 +171.1311 0.350071 +171.1415 0.678263 +171.1698 1.433104 +171.1898 0.218794 +171.2329 0.371951 +171.292 0.251614 +171.3359 0.470408 +171.359 0.295372 +171.3922 0.218794 +171.4004 0.262553 +171.4141 0.229734 +171.47 0.251614 +171.5765 0.306312 +171.6276 0.240674 +171.8573 0.240674 +205.036 2.144186 + +# SampleName = 2',3',6-Trimethoxyflavone +# InChI = InChI=1S/C18H16O5/c1-20-11-7-8-15-13(9-11)14(19)10-17(23-15)12-5-4-6-16(21-2)18(12)22-3/h4-10H,1-3H3 +# InChIKey = JAJRYQVSBTWNTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1071 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010011011110011010100101101111000000000000000000000000000 +150.0313 0.532357 +151.038 1.43071 +163.0411 0.365996 +237.0529 0.698719 +252.0768 2.595242 +265.0434 0.831808 +269.0819 0.7819 +280.0723 3.244053 +297.078 1.846615 +298.0785 1.879887 +313.1055 100 + +# SampleName = Flindersine +# InChI = InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) +# InChIKey = PXNMNABLQWUMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1019 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000010100000000000010010000111010001000010110001001100011100000000010100011100011010001101111111000000000000000000000000000 +109.0635 3.870056 +118.064 1.299435 +120.0424 3.135593 +128.0479 3.107345 +130.0662 6.525424 +132.0425 4.60452 +133.525 1.101695 +135.0422 0.79096 +140.0475 1.299435 +143.0719 0.988701 +144.0798 1.384181 +146.0226 2.99435 +146.0596 5.875706 +148.0368 2.966102 +152.062 0.734463 +156.0418 2.457627 +157.0916 0.875706 +158.0581 22.033898 +158.0948 3.926554 +162.0537 2.711864 +165.0694 3.446328 +166.061 1.101695 +167.0732 3.333333 +168.0429 12.627119 +168.0787 3.333333 +168.1012 0.564972 +169.0824 0.706215 +170.0611 3.757062 +172.0738 2.824859 +172.1088 3.531073 +174.0535 61.977401 +174.088 0.564972 +174.1089 0.988701 +174.1743 0.59322 +181.0872 1.073446 +182.0607 1.553672 +182.0945 5.960452 +183.0811 0.649718 +184.1086 1.186441 +185.078 0.677966 +186.0534 69.632768 +186.0887 25.254237 +186.1246 1.129944 +186.1463 0.79096 +186.1794 0.875706 +186.277 0.564972 +188.0698 1.073446 +191.0704 0.59322 +192.0792 10.39548 +195.0682 1.949153 +198.055 2.853107 +199.0654 1.327684 +200.0692 3.898305 +200.1048 11.016949 +200.1499 0.677966 +210.0898 42.00565 +210.1285 1.327684 +210.1636 0.564972 +212.0679 3.446328 +213.0779 13.079096 +226.0831 0.932203 +228.1 100 + +# SampleName = 2'-Deoxycytidine 5'-monophosphate +# InChI = InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) +# InChIKey = NCMVOABPESMRCP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06041799997547059 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.0496 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000010001000010000001001001111010010100011110001111001010100111100001011110101111111100011110110010101111011111010111000000000000000000000000000 +110.0356 98.233996 +176.9938 57.174393 +195.0052 100 +195.0461 8.609272 +223.7697 11.699779 +227.516 4.856512 +285.7744 7.726269 +306.0507 51.434879 + +# SampleName = 5,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H +# InChIKey = SZMQXDYEGKRZDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +137.0237 2.267574 +176.9873 18.424036 +177.0158 0.821995 +177.0318 0.680272 +255.0639 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0826 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +109.2003 1.36075 +116.0505 44.965225 +116.0803 2.44935 +117.0542 0.635017 +129.0618 1.390989 +130.0639 0.937406 +131.0601 0.997883 +132.0826 0.967644 +142.0652 11.762927 +142.0955 0.846689 +149.7625 0.695494 +159.0921 27.154521 +159.1218 0.937406 +159.133 0.81645 +160.8921 1.209555 +186.0509 3.2658 +186.0645 1.693378 +202.903 0.846689 +203.0186 0.755972 +203.0824 100 + +# SampleName = N-BENZOYL(D5) GLYCINE +# InChI = InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +# InChIKey = QIAFMBKCNZACKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06714799999940624 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.0509 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001010010000100010000010100001010001001000011000001100001010001001111111011111000000000000000000000000000 +122.5914 2.861035 +134.0618 100 +134.0943 5.99455 +147.103 4.087193 +164.0694 7.084469 +178.0499 83.514986 + +# SampleName = Deoxycholic acid methyl ester +# InChI = InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3 +# InChIKey = ZHUOOEGSSFNTNP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 465.3216 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001101001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +101.5153 1.69863 +103.7478 1.150685 +113.1331 1.808219 +129.8693 2.027397 +192.2444 1.205479 +216.994 1.69863 +218.9983 1.589041 +219.0137 1.808219 +219.5832 1.972603 +220.391 1.69863 +299.4981 1.972603 +383.0064 1.09589 +465.2294 1.863014 +465.3188 100 + +# SampleName = 5,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H +# InChIKey = SZMQXDYEGKRZDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +119.0456 1.372427 +137.0231 6.830942 +152.0629 0.686213 +176.9872 4.086089 +181.0627 1.684342 +227.0687 1.216469 +255.0648 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0826 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.0506 100 +116.0797 3.312102 +116.0905 1.910828 +116.1548 2.038217 +124.6606 2.993631 +130.0602 10.191083 +142.0669 33.630573 +142.1045 1.847134 +157.0819 1.592357 +159.0905 2.738854 +160.9057 1.847134 +184.9786 2.038217 +203.0784 2.675159 + +# SampleName = Digitoxin +# InChI = InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3 +# InChIKey = WDJUZGPOPHTGOT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.4480 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000010001000001000100000010000011100001011010011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +105.8941 0.192237 +111.047 0.357012 +113.7934 0.228854 +138.8302 0.192237 +153.1233 0.302087 +205.2237 0.247162 +212.805 0.265471 +230.6787 0.201391 +357.939 0.238008 +361.0787 0.338704 +366.2 0.512633 +433.5753 0.247162 +495.2316 0.228854 +503.2961 1.098499 +545.016 0.210546 +580.4368 0.192237 +633.3661 4.329916 +633.405 0.402783 +633.44 0.549249 +634.3509 0.238008 +659.2314 0.357012 +745.4171 0.476016 +763.3201 0.201391 +763.4236 100 +763.5984 2.013914 +763.6519 1.473819 +763.7038 0.347858 +763.7611 1.03442 +763.9055 1.391432 +764.0035 0.732332 +764.0475 0.347858 +764.1204 1.052728 +764.1848 0.32955 +764.2286 0.494324 +764.2926 0.476016 +764.4136 2.142073 +764.4555 0.494324 +764.5164 0.631637 +764.5847 0.92457 +764.645 0.540095 +764.7106 0.677408 +764.7701 0.805566 +764.8481 0.558404 +764.934 0.933724 +764.9924 0.320395 +765.0391 0.347858 +765.1002 0.869645 +765.179 0.869645 +765.2578 0.466862 +765.2949 0.210546 +765.3389 0.622483 +765.3966 0.695716 +765.4777 0.512633 +765.5696 0.421091 +765.6102 0.265471 +765.6723 0.256316 +765.7284 0.421091 +765.796 0.247162 +765.845 0.256316 +765.8996 0.393629 +766.0421 0.411937 +766.2279 0.347858 +766.3504 0.247162 +766.4604 0.183083 +766.504 0.201391 +766.5744 0.347858 +766.6379 0.247162 +766.6888 0.2197 +766.7966 0.292933 +767.6867 0.265471 +823.3144 0.292933 +823.4456 67.365434 + +# SampleName = 5-Ethyl-2'-deoxyuridine +# InChI = InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17) +# InChIKey = XACKNLSZYYIACO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002388000041264604 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.1132 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111101001011110001111011100011110110010101011111111110111000000000000000000000000000 +124.0444 4.189435 +141.0646 100 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) +# InChIKey = OLXZPDWKRNYJJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015275999999175838 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1091 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +114.9457 6.671779 +117.0538 1.111963 +119.0366 2.645706 +136.061 100 +136.0938 2.415644 +136.1205 1.265337 +136.17 1.265337 +148.9689 5.71319 +192.9628 1.878834 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.0826 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.0502 100 +116.0775 8.141593 +140.0524 4.070796 +142.0651 9.380531 +143.8946 3.716814 +171.1092 4.424779 + +# SampleName = Daphnoretine Acetate +# InChI = InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3 +# InChIKey = JGZOXTSCOZGQNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0822 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110010011110011010100101101111000000000000000000000000000 +123.1986 0.776197 +147.584 1.390686 +163.0015 1.843467 +183.9298 0.905563 +190.9975 4.495472 +201.9489 0.970246 +206.0287 0.84088 +242.012 0.743855 +279.0639 0.679172 +295.056 0.873221 +308.0364 1.90815 +323.0595 0.84088 +336.0239 24.870634 +336.0453 1.034929 +336.0798 1.778784 +350.9929 0.743855 +351.05 100 +351.1139 2.393273 +351.1466 2.263907 +351.187 0.873221 +351.2259 1.423027 +351.3619 0.743855 +351.4878 0.937904 +351.5208 0.711514 +351.5548 0.679172 +351.5874 0.711514 +351.6284 0.646831 +351.6936 0.808538 +351.8518 0.646831 +351.926 0.873221 +351.9878 0.808538 +352.0398 0.646831 +364.5261 0.743855 + +# SampleName = Nebularine +# InChI = InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 +# InChIKey = MRWXACSTFXYYMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0691360000075747 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0932 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110100001001110011100011100011110111010101011011111011111000000000000000000000000000 +117.0549 0.867679 +119.0358 1.409978 +121.0509 57.302965 +121.076 2.241504 +121.0987 1.120752 +136.0612 100 +136.0934 3.18149 +136.1133 2.060738 +136.1446 0.976139 +136.1694 0.903832 +137.0628 9.219089 +173.9619 0.795372 +181.0073 1.012292 +192.9596 1.843818 +193.9632 1.301518 +252.1101 1.301518 +253.1072 1.952278 + +# SampleName = Flindersine +# InChI = InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) +# InChIKey = PXNMNABLQWUMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1019 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000010100000000000010010000111010001000010110001001100011100000000010100011100011010001101111111000000000000000000000000000 +130.0617 0.264159 +132.0455 0.285292 +158.0596 0.644548 +162.0507 0.221893 +168.043 0.316991 +170.0572 0.401522 +172.5361 0.422654 +174.0529 3.254438 +186.0537 6.836433 +186.0901 1.986475 +186.1186 0.295858 +192.0804 0.243026 +198.0536 0.221893 +200.1042 1.352494 +200.1142 0.285292 +210.0889 2.567625 +213.0733 0.517751 +228.1007 100 + +# SampleName = Nebularine +# InChI = InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 +# InChIKey = MRWXACSTFXYYMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0691360000075747 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0932 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110100001001110011100011100011110111010101011011111011111000000000000000000000000000 +119.035 63.401109 +119.0571 3.881701 +119.2998 1.848429 +120.0371 9.704251 +121.0504 100 +121.0781 3.974122 +122.1751 3.142329 +136.0611 85.120148 +136.0913 2.033272 +137.0582 2.495379 +137.0687 7.948244 + +# SampleName = Oxitriptan 1 +# InChI = InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 +# InChIKey = LDCYZAJDBXYCGN-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0921 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001110000000111011100010000010100111010101110111111011111000000000000000000000000000 +103.0544 2.983051 +105.0695 2.169492 +106.0646 6.610169 +107.048 2.338983 +115.0528 4 +116.0503 8.847458 +117.0563 5.694915 +118.0597 0.847458 +127.9692 0.847458 +130.0643 5.79661 +131.0516 6.610169 +132.0802 8.610169 +133.0486 3.152542 +134.0591 82.101695 +134.093 3.186441 +134.1662 0.813559 +142.0616 4.779661 +142.9885 3.661017 +142.9981 1.254237 +143.0715 0.881356 +146.059 5.322034 +148.0756 9.830508 +158.0586 20.508475 +158.0946 0.677966 +159.0676 12.745763 +160.0358 3.016949 +160.0748 29.152542 +160.1104 0.915254 +162.0543 100 +162.0825 1.59322 +162.1084 0.847458 +162.1723 0.847458 +175.0884 5.016949 +176.0687 1.084746 +186.0528 15.423729 +204.0636 11.559322 + +# SampleName = 2'-Deoxyadenosine +# InChI = InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) +# InChIKey = OLXZPDWKRNYJJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.015275999999175838 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.1091 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000010010000001001010110111100011110001110010011000111100001001110011111011101011100111010101111011111011111000000000000000000000000000 +114.9446 8.919598 +119.0355 49.246231 +136.0618 100 + +# SampleName = Daphnoretine Acetate +# InChI = InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3 +# InChIKey = JGZOXTSCOZGQNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05659200002128273 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0762 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110010011110011010100101101111000000000000000000000000000 +146.0361 94.650206 +149.0185 11.934156 +150.0291 10.288066 +151.0347 25.514403 +164.0071 16.872428 +164.0448 9.053498 +165.0156 33.333333 +177.0161 17.283951 +179.0315 100 +191.0304 8.230453 +193.0118 11.522634 +208.0398 15.226337 +253.0434 11.522634 +281.0369 11.522634 +282.0518 11.522634 +310.0435 14.814815 +310.0546 20.987654 +337.0347 9.465021 +338.0478 25.514403 +353.065 22.633745 + +# SampleName = 6-Methylflavone +# InChI = InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3 +# InChIKey = NOQJBXPAMJLUSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.0910 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000110000000000010100000000010000011100001010100101101111000000000000000000000000000 +107.0475 0.361587 +129.0269 0.223333 +135.0431 0.818888 +166.0801 0.350952 +176.9885 2.073806 +178.074 0.329682 +209.0907 0.233968 +237.0898 100 + +# SampleName = 6-Methylflavone +# InChI = InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3 +# InChIKey = NOQJBXPAMJLUSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.0910 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000110000000000010100000000010000011100001010100101101111000000000000000000000000000 +101.043 8.237986 +103.0547 81.464531 +105.0321 20.1373 +107.0487 51.716247 +129.0334 100 +135.0422 54.004577 +165.0666 35.011442 +166.0785 25.629291 +178.0802 14.645309 +189.0664 7.78032 +194.0747 7.78032 +237.0899 23.798627 + +# SampleName = 3-(2-AMINOETHYL)-5-METHYLINDOLE +# InChI = InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = PYOUAIQXJALPKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.1230 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001100000100110010000010000011000101001101101011010111101000000000000000000000000000 +101.0418 2.224199 +103.054 6.13879 +103.058 2.935943 +105.0654 1.957295 +114.0437 2.846975 +115.0539 100 +115.0791 1.868327 +115.0913 2.224199 +116.0612 34.074733 +117.0578 39.412811 +127.056 2.402135 +128.0488 9.786477 +128.057 2.135231 +129.0707 2.313167 +130.0657 18.238434 +131.0727 3.113879 +140.0477 3.202847 +141.0572 3.291815 +142.0646 48.220641 +142.1001 1.957295 +143.0722 86.565836 +156.0798 14.145907 +157.0811 1.868327 +157.0889 3.647687 +158.095 2.402135 + +# SampleName = 2',4-Dihydroxychalcone +# InChI = InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ +# InChIKey = FGPJTMCJNPRZGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0859 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010100101001111000000000000000000000000000 +119.0489 8.72591 +121.0278 100 +121.0521 2.141328 +121.0598 1.659529 +147.0436 19.96788 +167.0857 2.301927 +177.07 2.141328 +195.0792 9.314775 +197.0532 1.284797 +223.0784 4.657388 +226.0604 5.567452 +241.0858 5.192719 + +# SampleName = 2'-Deoxycytidine 5'-monophosphate +# InChI = InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) +# InChIKey = NCMVOABPESMRCP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.012417999926128687 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.0642 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000010001000010000001001001111010010100011110001111001010100111100001011110101111111100011110110010101111011111010111000000000000000000000000000 +112.0509 100 +112.0838 2.362205 +168.9222 1.377953 +170.9162 5.708661 + +# SampleName = 3-(2-AMINOETHYL)-5-METHYLINDOLE +# InChI = InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = PYOUAIQXJALPKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.1230 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001100000100110010000010000011000101001101101011010111101000000000000000000000000000 +101.0079 0.728638 +114.9476 2.848311 +115.0513 0.728638 +116.0636 0.529918 +130.064 0.684478 +131.0869 0.750718 +132.9567 0.905277 +143.073 6.646059 +158.0955 100 +158.1317 2.870391 +158.1492 0.839037 +158.1572 0.662398 +158.1749 0.750718 +158.2108 1.103996 +159.095 0.551998 + +# SampleName = Oxitriptan 1 +# InChI = InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 +# InChIKey = LDCYZAJDBXYCGN-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0317559999984951 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0921 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001110000000111011100010000010100111010101110111111011111000000000000000000000000000 +103.0545 100 +103.0836 4.049494 +104.0474 3.262092 +104.0593 5.061867 +105.0342 2.812148 +105.0553 2.812148 +105.0627 14.96063 +105.0698 3.712036 +106.0413 4.499438 +106.0646 80.202475 +106.0901 4.049494 +106.1026 2.474691 +107.0491 62.992126 +107.0705 2.924634 +115.0548 36.895388 +116.0484 83.802025 +116.0726 3.262092 +116.0885 2.699663 +117.0586 42.969629 +118.0628 17.547807 +120.0806 6.299213 +126.959 4.949381 +127.9768 2.362205 +128.0504 2.474691 +128.0584 2.924634 +129.0595 2.362205 +130.0647 71.766029 +130.0971 3.149606 +131.0497 65.466817 +131.0709 12.148481 +132.0557 13.048369 +133.0527 59.505062 +133.0785 3.824522 +134.0588 58.605174 +134.0828 3.149606 +140.0458 5.624297 +141.0549 6.299213 +142.0691 3.262092 +143.0714 12.260967 +144.0429 6.524184 +146.0598 36.895388 +146.0787 2.362205 +148.0725 6.63667 +158.0589 31.496063 +159.0669 62.429696 +159.0997 2.699663 +160.0727 4.386952 +162.0526 2.474691 +186.0559 3.59955 + +# SampleName = 5,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H +# InChIKey = SZMQXDYEGKRZDG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +103.9682 0.04076 +106.9945 0.03813 +107.0142 0.064427 +117.0336 0.046019 +121.8743 0.034186 +135.0082 3.298928 +135.0401 0.115706 +135.0631 0.114391 +135.1172 0.047334 +135.4724 0.027612 +177.7984 0.027612 +209.0579 0.080205 +209.1496 0.109132 +225.0565 0.109132 +226.9621 0.027612 +235.0531 0.03813 +251.2291 0.051279 +252.2483 0.030241 +252.7906 0.028926 +252.8412 0.028926 +252.856 0.034186 +252.8914 0.113076 +253.0504 100 + +# SampleName = 5,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H +# InChIKey = SZMQXDYEGKRZDG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0136 18.29653 +109.0225 9.77918 +119.0511 19.873817 +121.0285 13.564669 +131.0513 9.463722 +137.0226 100 +145.0273 26.498423 +151.0499 15.457413 +152.0621 59.305994 +153.0673 24.605678 +155.0477 51.104101 +181.064 70.347003 +209.0548 11.356467 +227.0685 11.987382 +255.0641 24.605678 + +# SampleName = 5-Ethyl-2'-deoxyuridine +# InChI = InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17) +# InChIKey = XACKNLSZYYIACO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04561199997965559 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0986 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111101001011110001111011100011110110010101011111111110111000000000000000000000000000 +126.5176 1.327988 +130.0011 0.726635 +130.3905 0.626409 +132.034 1.102481 +138.5559 0.726635 +139.0456 0.952142 +139.0539 4.409922 +140.0733 0.55124 +150.0949 0.576297 +164.0711 0.55124 +165.0653 6.815335 +165.1031 0.55124 +182.0828 0.927086 +203.9973 0.751691 +212.0942 1.45327 +254.5243 0.501128 +255.0968 100 + +# SampleName = Flindersine +# InChI = InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) +# InChIKey = PXNMNABLQWUMCX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 228.1019 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000010100000000000010010000111010001000010110001001100011100000000010100011100011010001101111111000000000000000000000000000 +101.0388 10.42524 +102.0328 3.978052 +103.0553 19.20439 +104.0492 12.894376 +106.0657 3.566529 +113.0368 15.363512 +115.0534 42.935528 +116.047 10.836763 +116.056 4.115226 +117.0536 3.703704 +117.0598 8.641975 +118.0645 12.482853 +120.0435 62.825789 +127.0545 17.695473 +128.0491 64.746228 +129.0576 4.389575 +129.071 4.252401 +130.0278 14.540466 +130.0645 92.043896 +130.0945 3.292181 +132.0453 14.951989 +139.051 3.566529 +140.0488 67.76406 +140.0874 3.017833 +141.0528 3.566529 +142.0651 12.757202 +143.0742 9.739369 +144.0418 10.150892 +144.0784 4.389575 +146.0227 14.403292 +146.0586 14.540466 +148.045 3.703704 +152.0641 6.310014 +153.0665 3.840878 +154.0641 12.071331 +156.0439 12.345679 +156.0798 9.327846 +156.0914 3.292181 +157.0819 4.115226 +158.061 13.99177 +165.0683 22.222222 +166.0641 27.297668 +167.0719 95.747599 +168.0431 100 +168.0659 2.743484 +168.0806 12.482853 +170.0603 46.639232 +172.0763 3.292181 +174.0525 32.510288 +177.0546 5.486968 +178.0659 3.703704 +179.0709 5.898491 +180.0803 14.403292 +182.0571 4.526749 +182.0981 4.252401 +184.0745 9.739369 +186.056 21.262003 +190.065 7.270233 +191.0705 9.876543 +192.0817 9.465021 +194.0555 8.367627 +195.0683 22.496571 +198.0542 62.139918 +208.0783 4.938272 +210.0884 8.916324 +210.1038 3.566529 +212.0687 40.192044 +213.0716 3.155007 + +# SampleName = 7-METHOXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3 +# InChIKey = UDFPKNSWSYBIHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.0703 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010001000011010001000000110000000001001100000000010000011110011010100101101111000000000000000000000000000 +103.0526 0.886111 +104.0626 0.354445 +105.0677 1.175264 +105.0737 0.494357 +107.0492 1.081989 +115.0535 1.89348 +116.0595 0.447719 +116.0685 0.18655 +117.0696 1.585673 +119.0492 0.205205 +119.0822 0.26117 +119.0892 0.242515 +120.0525 0.317135 +120.0617 0.18655 +128.0603 0.233187 +132.0547 1.483071 +135.0799 3.814943 +146.0732 0.195877 +147.0795 2.425147 +148.0519 0.513012 +162.0651 0.419737 +163.0752 0.578304 +176.0438 0.568977 +191.0694 100 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 +# InChIKey = DFPMSGMNTNDNHN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029703999871344422 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.1719 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +101.0232 0.497018 +107.0149 9.125249 +115.0399 0.83499 +117.0367 0.477137 +119.0501 12.22664 +121.9995 0.596421 +125.0249 3.976143 +145.0268 6.262425 +149.0294 0.596421 +151.0032 100 +151.044 2.723658 +151.0859 1.053678 +151.1164 1.272366 +151.1494 0.437376 +151.1921 0.516899 +151.2198 0.536779 +151.2522 0.417495 +151.2681 0.417495 +151.3496 0.596421 +151.3634 0.636183 +151.3857 0.536779 +152.3833 0.437376 +164.0106 2.922465 +165.0185 3.359841 +167.0381 0.596421 +171.3248 0.83499 +173.0602 0.616302 +175.0042 3.419483 +177.0159 6.67992 +185.0586 0.516899 +187.0386 0.775348 +188.3838 0.55666 +188.901 0.437376 +191.0253 0.536779 +193.0142 3.558648 +203.962 0.437376 +205.0147 2.862823 +207.0305 0.536779 +212.7674 0.596421 +217.0181 1.133201 +227.0653 1.749503 +227.0848 0.974155 +229.0488 2.723658 +230.8454 0.417495 +235.0256 4.73161 +235.0808 0.417495 +236.4842 0.914513 +249.0586 0.417495 +255.0711 0.596421 +269.0394 0.576541 +269.0884 0.55666 +270.0571 0.83499 +271.0605 98.111332 +271.114 0.695825 +271.1325 2.664016 +271.1624 0.954274 +271.2087 1.272366 +271.2532 0.497018 +271.352 0.576541 +271.4038 0.675944 +271.4479 0.477137 +271.4999 0.616302 +271.6051 0.516899 +271.7585 0.616302 +271.8804 0.437376 +272.1319 0.497018 +272.2129 0.576541 +272.3467 1.451292 +295.0576 1.630219 +297.0535 0.755467 +301.5506 0.636183 +313.0606 0.755467 +313.0741 3.856859 +325.0774 0.477137 +339.0697 3.538767 +357.0797 1.093439 +368.5703 0.497018 +397.7921 0.83499 +399.3213 0.854871 +405.4115 0.596421 +408.653 0.715706 +415.1228 0.775348 +417.1155 0.656064 +441.1277 0.755467 +448.7761 0.854871 +459.1084 10.337972 +459.1682 0.477137 +459.19 0.675944 +473.1147 0.596421 +504.559 0.755467 +579.1665 8.469185 + +# SampleName = 6-Methylflavone +# InChI = InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3 +# InChIKey = NOQJBXPAMJLUSS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.005623999982162786 +# MSLevel = MS2 +# IonizedPrecursorMass = 237.0910 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000110000000000010100000000010000011100001010100101101111000000000000000000000000000 +102.0449 0.394218 +103.0533 3.097428 +105.0324 1.182654 +107.0467 0.544396 +129.0346 3.041111 +135.044 8.428759 +165.0729 0.544396 +166.0735 1.088793 +178.0744 1.989863 +181.1008 0.65703 +191.084 0.394218 +194.0739 0.675803 +237.0904 100 + +# SampleName = Dihydroquercetin +# InChI = InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H +# InChIKey = CXQWRCVTCMQVQX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021276000040870713 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0656 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010000000010010001000000110000000000011100010000010110011110001010100101001111000000000000000000000000000 +149.0206 38.271605 +153.0185 79.012346 +231.0629 49.382716 +259.0583 100 +305.058 27.160494 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06623199999467033 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.0605 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +102.0566 100 +130.0495 27.891156 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.031704000008403455 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.0302 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +113.1805 1.244555 +114.0212 11.761045 +115.003 45.737399 +115.035 1.617922 +131.0862 1.431238 +132.0308 100 + +# SampleName = Daphnoretine Acetate +# InChI = InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3 +# InChIKey = JGZOXTSCOZGQNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05659200002128273 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.0762 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110010011110011010100101101111000000000000000000000000000 +179.0313 14.586995 +293.0446 4.920914 +321.033 13.181019 +338.0407 6.85413 +353.0639 100 + +# SampleName = 5,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H +# InChIKey = SZMQXDYEGKRZDG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +100.7997 0.029311 +107.0077 0.030643 +117.0342 0.546252 +119.416 0.029311 +123.0303 0.035973 +133.03 0.143891 +135.0082 37.431552 +135.0435 0.977923 +135.062 0.759423 +135.0873 0.346403 +135.116 0.52227 +135.1582 0.071945 +135.1772 0.07461 +135.2023 0.070613 +135.2297 0.094595 +135.2508 0.065284 +135.2606 0.065284 +135.2875 0.067948 +135.2984 0.054625 +135.3232 0.063951 +135.3459 0.049296 +135.3547 0.05729 +135.3808 0.043967 +135.3903 0.049296 +135.4137 0.043967 +135.4337 0.043967 +135.4585 0.038637 +135.4699 0.035973 +135.506 0.051961 +135.5146 0.03464 +135.5424 0.05729 +135.5584 0.03997 +135.5893 0.046631 +135.6124 0.09193 +135.6914 0.070613 +135.7325 0.027979 +135.7753 0.051961 +135.8031 0.030643 +135.9368 0.03997 +135.9871 0.045299 +136.0175 0.029311 +136.0357 0.03464 +136.1262 0.051961 +136.1951 0.050628 +136.2761 0.031976 +136.5888 0.045299 +136.6648 0.038637 +140.3628 0.030643 +144.4113 0.051961 +145.6245 0.059954 +156.0189 0.042634 +157.0288 0.110583 +159.041 0.063951 +171.381 0.029311 +181.0745 0.05729 +183.0467 0.086601 +185.0229 0.053293 +206.6463 0.066616 +206.8463 0.027979 +207.0494 0.041302 +208.0515 0.094595 +209.0602 0.129235 +211.0419 0.075942 +224.0393 0.047964 +225.0545 0.704798 +225.3722 0.031976 +233.1043 0.027979 +235.0397 0.576895 +235.074 0.046631 +236.042 0.041302 +242.2571 0.055957 +245.4082 0.027979 +250.3355 0.061287 +251.0852 0.03464 +251.2311 0.033308 +251.3377 0.037305 +251.8161 0.026646 +252.0573 0.031976 +252.4279 0.031976 +252.5643 0.031976 +252.7623 0.029311 +252.9328 0.046631 +252.9733 0.118577 +253.0506 100 + +# SampleName = 5-METHYLRESORCINOL +# InChI = InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 +# InChIKey = OIPPWFOQEKKFEE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.053495999992492216 +# MSLevel = MS2 +# IonizedPrecursorMass = 123.0451 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000000000000110000000000001100010000000100011000001010000101101111000000000000000000000000000 +123.045 100 + +# SampleName = Sophoricoside +# InChI = InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2 +# InChIKey = ISQRJFLLIDGZEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022839999928692123 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.1129 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +115.0401 2.511416 +127.037 3.082192 +271.0584 100 +271.0978 2.968037 + +# SampleName = 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate +# InChI = InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3 +# InChIKey = KTOAGBIQQPGNIR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.016751999964981223 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.1602 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000000001001000000001001000110110100001001111001000000111011111011010110101101111000000000000000000000000000 +100.0822 0.486003 +107.0139 100 +107.0489 2.138414 +107.0564 0.835925 +107.0817 0.602644 +107.1105 1.59409 +107.2133 0.641524 +108.021 0.641524 +108.5444 0.680404 +109.031 0.466563 +122.0366 4.315708 +123.001 1.185848 +135.9417 0.660964 +151.0022 40.260498 +151.0415 1.982893 +151.1119 1.827372 +152.0107 1.710731 +171.8587 0.505443 +246.5946 0.486003 +260.289 0.447123 +278.8015 0.408243 +288.1372 17.379471 +288.1718 1.108087 +288.1931 0.991446 + +# SampleName = Flindersine +# InChI = InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) +# InChIKey = PXNMNABLQWUMCX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05265600000825543 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.0873 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000010100000000000010010000111010001000010110001001100011100000000010100011100011010001101111111000000000000000000000000000 +100.9817 1.726845 +107.0524 1.805338 +115.1555 2.982732 +181.1577 2.197802 +208.078 3.375196 +210.0656 1.962323 +225.1435 5.965463 +226.0887 100 + +# SampleName = Nebularine +# InChI = InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 +# InChIKey = MRWXACSTFXYYMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0691360000075747 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0932 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110100001001110011100011100011110111010101011011111011111000000000000000000000000000 +102.9264 1.22184 +117.0549 3.398244 +119.0347 4.161894 +121.0505 84.154257 +121.0831 2.138221 +121.1507 0.878198 +136.0604 100 +136.0952 3.894616 +136.1166 1.565483 +136.1495 1.107293 +136.1711 1.22184 +137.0645 13.822069 +137.1013 1.260023 +149.9764 1.680031 +193.9603 1.06911 + +# SampleName = Dihydroquercetin +# InChI = InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H +# InChIKey = CXQWRCVTCMQVQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026724000008471194 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.0510 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010000000010010001000000110000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0115 1.825633 +109.0276 1.415797 +109.0313 1.825633 +121.0287 2.868852 +122.036 1.19225 +123.0432 1.788376 +123.0503 0.85693 +125.0243 100 +125.0576 1.527571 +125.0659 2.347243 +125.1009 0.85693 +125.1255 1.341282 +125.7053 0.819672 +133.0303 1.490313 +137.0214 2.980626 +145.0683 0.745156 +146.0345 0.968703 +149.0225 5.327869 +150.0303 3.353204 +151.0037 11.81073 +151.0402 9.575261 +152.0101 8.830104 +153.0175 14.642325 +161.021 2.757079 +171.0438 2.235469 +173.0282 0.968703 +173.0611 1.378539 +174.0292 1.602086 +175.0391 23.472429 +175.0654 0.85693 +177.0193 16.058122 +177.8714 0.819672 +178.9985 9.128167 +179.0522 0.819672 +180.0056 3.241431 +181.0171 3.42772 +188.0443 1.564829 +189.0578 3.688525 +191.0746 0.968703 +193.0504 4.321908 +197.0652 1.788376 +199.0393 12.071535 +200.0087 0.745156 +201.0213 3.017884 +202.0253 0.894188 +213.0512 1.490313 +216.038 2.384501 +217.0486 18.070045 +217.0997 0.894188 +219.0383 1.676602 +231.0597 2.384501 +231.0711 1.043219 +241.0542 9.612519 +242.0138 1.453055 +243.0265 2.384501 +257.0462 4.769001 +259.0576 6.222057 +274.0454 2.459016 +275.0554 4.61997 +285.0408 31.073025 +285.0812 1.154993 +285.1268 0.819672 +303.038 1.304024 + +# SampleName = 5-Ethyl-2'-deoxyuridine +# InChI = InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17) +# InChIKey = XACKNLSZYYIACO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04561199997965559 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0986 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010010001000010000000001001111010110100011110001111000010100111101001011110001111011100011110110010101011111111110111000000000000000000000000000 +171.3714 11.520737 +196.7443 9.677419 +255.229 100 + +# SampleName = 2',3',6-Trimethoxyflavone +# InChI = InChI=1S/C18H16O5/c1-20-11-7-8-15-13(9-11)14(19)10-17(23-15)12-5-4-6-16(21-2)18(12)22-3/h4-10H,1-3H3 +# InChIKey = JAJRYQVSBTWNTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1071 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010011011110011010100101101111000000000000000000000000000 +123.047 1.559454 +150.0306 10.786225 +151.0378 18.843405 +151.069 1.299545 +177.0563 2.079272 +181.0558 1.689409 +209.0602 1.4295 +224.0791 1.494477 +237.0557 2.404159 +252.0756 51.526966 +252.1259 2.14425 +255.0603 2.729045 +265.0487 13.97011 +268.071 4.613385 +269.0766 15.204678 +279.0583 2.014295 +280.0715 33.65822 +281.0761 6.757635 +283.062 1.624431 +295.0644 2.794022 +297.0743 33.268356 +298.0789 7.992203 +298.098 2.469136 +313.1056 100 + +# SampleName = Digitoxin +# InChI = InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3 +# InChIKey = WDJUZGPOPHTGOT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.4480 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010001001000010001000001000100000010000011100001011010011001100100110101001001111011000011111010111011011110101100111000000000000000000000000000 +111.0451 9.906152 +129.0542 6.725756 +217.0055 4.171011 +350.0394 1.094891 +373.2494 2.86757 +459.3181 2.085506 +503.2223 1.407716 +503.2989 66.162669 +503.4018 2.86757 +503.7515 1.511992 +503.9657 1.303441 +504.2966 2.189781 +615.356 9.541189 +633.3598 100 +633.4839 3.597497 +633.5917 1.355579 +633.6614 1.459854 +633.7449 1.199166 +633.7914 1.147028 +634.1146 1.147028 +634.2352 1.564129 +634.3358 1.511992 +634.3675 1.355579 +634.4113 1.98123 +634.8432 1.355579 +727.3801 1.407716 +745.4036 10.16684 +745.4578 3.441084 +745.4978 1.199166 +763.4214 95.516163 +763.5377 3.284672 +763.6027 1.668405 +763.6772 1.303441 +763.7994 1.564129 +763.8766 1.251303 +763.9217 1.094891 +764.0046 2.241919 +764.2029 1.251303 +764.2637 1.616267 +764.4413 4.953076 +764.5529 1.147028 +764.6491 1.407716 +764.7202 1.094891 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.018231999973750135 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0459 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +101.0283 0.677638 +102.0554 100 +102.0837 3.736689 +102.1048 1.645692 +102.1247 0.929332 +102.1501 1.548887 +102.1757 0.503388 +102.1897 0.464666 +102.2518 0.832527 +102.3632 0.619555 +102.4499 0.658277 +102.4814 0.406583 +102.6054 0.464666 +102.6217 0.580833 +102.6361 0.406583 +102.678 0.464666 +102.9645 0.387222 +102.9903 0.735721 +103.1596 0.406583 +103.6461 0.696999 +109.6851 0.464666 +114.2533 0.387222 +115.5707 1.413359 +126.9002 0.909971 +128.0361 16.147144 +128.0643 1.06486 +128.2674 0.484027 +128.8667 0.503388 +132.2532 0.387222 +132.6773 0.406583 +146.045 1.103582 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04456799999275063 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.0441 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +103.0545 35.927152 +147.0437 100 + +# SampleName = 7-METHOXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3 +# InChIKey = UDFPKNSWSYBIHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.0703 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010001000011010001000000110000000001001100000000010000011110011010100101101111000000000000000000000000000 +103.0537 28.382353 +104.0622 7.720588 +105.0696 52.279412 +105.0989 2.352941 +107.0487 22.352941 +115.0536 35.294118 +116.0611 9.044118 +117.0694 13.014706 +120.0571 7.867647 +121.0639 3.602941 +123.0434 2.058824 +127.0523 2.426471 +128.0608 3.75 +131.0482 15.294118 +132.0574 23.382353 +135.0802 68.161765 +135.1189 1.544118 +147.0451 3.529412 +147.079 11.544118 +148.0512 23.823529 +163.0737 5.441176 +176.046 17.058824 +191.0694 100 + +# SampleName = Sophoricoside +# InChI = InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2 +# InChIKey = ISQRJFLLIDGZEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022839999928692123 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.1129 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +153.016 12.815126 +215.0728 9.663866 +243.066 15.966387 +253.051 8.193277 +271.0588 100 +271.1028 5.462185 + +# SampleName = Daphnoretine Acetate +# InChI = InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3 +# InChIKey = JGZOXTSCOZGQNQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0822 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000001001011100000000110010011110011010100101101111000000000000000000000000000 +117.8435 0.401831 +119.9297 0.223239 +122.1174 0.267887 +140.5 0.401831 +163.0082 0.45764 +185.8336 0.379507 +190.9949 0.56926 +251.5014 0.323697 +253.9327 0.334859 +295.0906 0.401831 +323.0506 0.468802 +336.033 1.618484 +350.4168 0.245563 +351.0501 100 +351.0947 0.558098 +351.1132 2.232392 +351.1345 0.256725 +351.1661 1.172006 +351.2228 1.015738 +351.2482 0.312535 +351.2728 0.647394 +351.327 0.446478 +351.3576 0.245563 +351.4373 0.714365 +351.4623 0.390669 +351.488 0.312535 +351.5193 0.301373 +351.55 0.56926 +351.6057 0.301373 +351.633 0.51345 +351.6805 0.290211 +351.7421 0.51345 +351.8813 0.323697 +351.9469 0.56926 +352.0196 0.446478 +352.0457 0.502288 +352.0876 0.234401 +352.1307 0.290211 +352.1593 0.368345 +352.2681 0.334859 +352.3481 0.234401 +352.3861 0.401831 +352.6003 0.357183 +352.82 0.223239 +373.6707 0.312535 +387.1017 0.267887 +401.7068 0.301373 +453.1881 0.234401 + +# SampleName = 5,3'-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H +# InChIKey = SZMQXDYEGKRZDG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +101.0384 0.495531 +105.6577 0.300858 +107.0156 3.380232 +108.0203 0.221219 +117.0344 37.359526 +117.0615 0.637112 +117.0677 0.7256 +117.0842 0.911424 +117.1366 0.415892 +117.2104 0.230068 +117.4202 0.194673 +123.1166 0.185824 +129.0341 0.592868 +133.0276 2.690027 +135.0084 100 +135.0446 3.220954 +135.0665 0.778692 +135.0889 0.398195 +135.1154 1.451199 +135.1403 0.300858 +135.1505 0.57517 +135.1593 0.176975 +135.2259 0.557473 +135.251 0.398195 +135.2707 0.194673 +135.3033 0.300858 +135.3236 0.185824 +135.3517 0.495531 +135.3678 0.327405 +135.3938 0.327405 +135.4679 0.203522 +135.5436 0.247766 +135.6253 0.327405 +135.6497 0.176975 +135.6932 0.265463 +135.8822 0.230068 +152.053 0.212371 +153.0391 0.203522 +153.0741 0.734448 +154.0439 0.336253 +157.0312 1.114946 +157.0574 0.212371 +159.0405 0.50438 +163.5168 0.991063 +167.0503 0.265463 +169.0562 0.265463 +171.0509 0.176975 +179.0508 0.557473 +180.0533 0.584019 +181.0658 0.256614 +182.0346 0.699053 +183.0433 1.097248 +185.0203 0.495531 +196.0556 0.654809 +197.0649 0.584019 +208.0449 0.29201 +210.0392 0.238917 +211.0405 0.513229 +214.0483 0.185824 +225.0573 1.327316 +234.026 0.353951 +235.035 0.3628 +253.048 2.751969 + +# SampleName = 7-METHOXY-4-METHYLCOUMARIN +# InChI = InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3 +# InChIKey = UDFPKNSWSYBIHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.029820000037261707 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.0703 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010001000011010001000000110000000001001100000000010000011110011010100101101111000000000000000000000000000 +102.0459 16.236722 +103.0544 100 +103.0817 3.186646 +104.0622 9.559939 +105.035 23.06525 +105.0696 28.831563 +107.0481 10.925645 +115.054 33.687405 +116.0623 5.918058 +118.0424 3.338392 +119.0488 18.816388 +120.0555 28.679818 +121.063 3.186646 +131.0487 29.438543 +132.0556 5.007587 +133.0259 5.614568 +135.0794 3.338392 +147.0422 11.836115 +148.0511 58.877086 + +# SampleName = 2',4-Dihydroxychalcone +# InChI = InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ +# InChIKey = FGPJTMCJNPRZGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0713 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010100101001111000000000000000000000000000 +106.0095 0.04507 +117.0282 0.06677 +118.9834 0.041731 +119.0455 73.457192 +119.0817 1.871234 +119.1196 0.46906 +119.1465 1.380473 +119.1867 0.217003 +119.2278 0.165256 +119.2557 0.093478 +119.2803 0.217003 +119.2945 0.040062 +119.3096 0.078455 +119.3185 0.101824 +119.3306 0.155241 +119.3501 0.075116 +119.3578 0.08847 +119.3687 0.053416 +119.3811 0.055085 +119.3934 0.076786 +119.4081 0.091809 +119.432 0.103494 +119.4508 0.141887 +119.4871 0.058424 +119.5106 0.048408 +119.5279 0.070109 +119.5575 0.053416 +119.5726 0.08847 +119.5919 0.076786 +119.6168 0.093478 +119.6432 0.08847 +119.6543 0.038393 +119.6772 0.033385 +119.6867 0.038393 +119.7026 0.053416 +119.7154 0.050078 +119.7588 0.048408 +119.7728 0.038393 +119.7853 0.061762 +119.8178 0.038393 +119.8311 0.075116 +119.8514 0.041731 +119.899 0.050078 +119.9141 0.043401 +119.9324 0.035054 +119.9682 0.033385 +120.048 0.038393 +120.0567 0.041731 +120.1555 0.033385 +120.2134 0.035054 +120.2759 0.033385 +120.5484 0.041731 +121.0169 0.035054 +121.2382 0.035054 +145.0225 0.128533 +157.1172 0.06677 +193.0594 0.103494 +195.0761 6.960789 +195.1211 0.240373 +195.141 0.095147 +195.1645 0.035054 +195.1826 0.04507 +195.205 0.093478 +195.3543 0.040062 +196.3052 0.035054 +211.6068 0.035054 +221.0505 0.058424 +223.0141 0.121856 +223.0283 0.055085 +230.0492 0.035054 +238.9911 0.058424 +239.0659 100 + +# SampleName = Dihydroquercetin +# InChI = InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H +# InChIKey = CXQWRCVTCMQVQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026724000008471194 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.0510 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010000000010010001000000110000000000011100010000010110011110001010100101001111000000000000000000000000000 +109.0242 0.505383 +123.0427 0.637223 +125.0241 35.772358 +125.0411 0.505383 +125.0516 0.505383 +125.0629 1.384311 +125.0781 0.505383 +125.128 0.48341 +131.4639 0.54933 +137.0277 0.637223 +147.0523 0.461437 +149.0255 0.813008 +149.0779 0.571303 +151.0031 2.702703 +151.0434 1.51615 +153.0193 3.295979 +159.3719 0.48341 +165.0546 0.615249 +173.0648 0.505383 +175.0411 3.691496 +177.0198 20.742694 +177.0434 0.615249 +177.0602 1.010767 +178.9976 4.526478 +179.0089 0.681169 +180.0079 1.230499 +181.008 0.944847 +181.0165 4.438585 +189.0539 0.725115 +197.0508 0.725115 +199.0392 1.384311 +201.0162 0.703142 +216.0381 1.362338 +216.8935 0.48341 +217.0486 4.636344 +219.0248 0.834981 +230.2218 1.03274 +231.0662 0.48341 +238.8306 0.527357 +241.0502 4.68029 +243.0319 0.527357 +257.0425 1.669963 +259.0589 6.855636 +259.106 0.505383 +274.0416 0.856955 +275.0556 11.470007 +275.0741 1.010767 +275.0911 0.505383 +275.1121 0.593276 +285.0398 100 +285.0888 4.350692 +285.1161 2.61481 +285.1521 0.813008 +285.1947 1.340365 +285.2609 0.659196 +285.2935 0.461437 +285.3378 0.505383 +285.5096 0.505383 +285.5516 0.461437 +285.907 0.615249 +286.0427 0.681169 +286.5554 0.48341 +302.0394 5.097781 +302.0833 0.54933 +303.0495 27.070973 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.018231999973750135 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0459 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +100.041 1.115783 +102.056 100 +102.0882 3.492885 +102.1042 0.695343 +102.127 0.371928 +102.15 1.48771 +102.1992 0.42044 +102.2393 0.565977 +102.3581 0.355757 +102.45 0.485123 +102.9531 0.388098 +127.9639 0.339586 +128.0346 73.981242 +128.0698 2.732859 +128.0848 0.436611 +128.11 0.776197 +128.1404 0.954075 +128.1877 0.323415 +128.4901 0.388098 +128.8276 0.404269 +146.0456 55.902329 + +# SampleName = Dihydroquercetin +# InChI = InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H +# InChIKey = CXQWRCVTCMQVQX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.026724000008471194 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.0510 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000010000000010010001000000110000000000011100010000010110011110001010100101001111000000000000000000000000000 +103.0534 4.774536 +105.0344 8.090186 +107.0137 17.771883 +107.0437 3.580902 +109.03 18.037135 +111.0079 5.570292 +115.0534 2.917772 +119.0486 3.713528 +121.0293 16.843501 +122.0378 9.814324 +123.0454 60.875332 +124.0158 18.700265 +125.0233 100 +125.0404 3.183024 +125.0624 3.183024 +129.0325 4.774536 +130.041 3.846154 +143.0501 10.61008 +145.0296 8.62069 +146.0418 7.95756 +147.0459 3.713528 +148.0551 4.509284 +149.026 8.488064 +150.0316 32.095491 +151.0039 34.880637 +151.0366 11.803714 +151.0632 2.917772 +152.0111 11.405836 +153.0169 5.039788 +157.0347 6.233422 +159.0445 6.896552 +161.0597 2.65252 +164.0489 5.96817 +171.0468 8.090186 +173.0143 2.917772 +173.0244 5.039788 +174.0315 12.997347 +175.0405 20.291777 +176.0152 2.65252 +184.0465 3.050398 +185.0559 4.509284 +187.0398 5.96817 +188.0429 7.95756 +188.0542 3.050398 +189.0557 3.050398 +193.0488 3.183024 +199.044 4.509284 +201.0187 3.97878 +207.0218 2.65252 +209.6871 3.183024 +217.0453 5.437666 +259.3664 2.917772 + +# SampleName = 2',4-Dihydroxychalcone +# InChI = InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ +# InChIKey = FGPJTMCJNPRZGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0859 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010100101001111000000000000000000000000000 +101.0382 7.730673 +119.0474 10.473815 +119.0523 6.483791 +121.0278 100 +121.0572 5.735661 +152.063 13.715711 +165.0712 13.965087 +176.0629 10.473815 +181.0593 5.486284 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04456799999275063 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.0441 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +102.049 5.440158 +103.054 100 +103.0839 4.055391 +147.0438 25.12364 + +# SampleName = 2',3',6-Trimethoxyflavone +# InChI = InChI=1S/C18H16O5/c1-20-11-7-8-15-13(9-11)14(19)10-17(23-15)12-5-4-6-16(21-2)18(12)22-3/h4-10H,1-3H3 +# InChIKey = JAJRYQVSBTWNTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038800003376309 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.1071 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010011011110011010100101101111000000000000000000000000000 +107.0138 52.932331 +107.0377 4.511278 +108.0203 16.541353 +117.0305 4.511278 +118.0412 4.360902 +120.0561 4.661654 +122.0352 37.593985 +123.0434 19.699248 +135.006 15.93985 +145.0241 4.360902 +147.0452 4.210526 +150.0309 46.165414 +151.0389 100 +151.0826 3.909774 +152.0603 12.932331 +153.0681 8.270677 +157.0635 3.909774 +162.031 3.759398 +164.0553 4.962406 +168.053 4.661654 +177.0458 3.909774 +177.056 5.413534 +181.0616 8.270677 +181.07 9.022556 +183.0451 12.030075 +184.0508 4.962406 +184.0609 5.56391 +193.0588 4.661654 +195.0872 3.609023 +198.0655 3.458647 +201.0551 3.759398 +209.059 25.112782 +210.0588 5.263158 +211.0832 5.56391 +212.0466 3.157895 +224.0551 4.06015 +226.0591 24.962406 +226.0782 3.458647 +237.0535 62.857143 +238.0704 3.609023 +240.0423 4.210526 +251.0659 12.180451 +252.0738 26.616541 +252.1009 3.007519 +253.092 3.308271 +254.0592 22.105263 +255.0614 30.075188 +265.0458 41.954887 +267.0687 14.736842 +268.0648 4.511278 +269.078 32.932331 +279.0639 13.984962 +281.079 13.834586 +282.0493 7.218045 +295.0625 29.924812 +297.073 65.714286 + +# SampleName = DL-6,8-Thioctic acid +# InChI = InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H +# InChIKey = AGBQKNBQESQNJD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.045688000000154716 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.0362 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000010000000000000000000001000000000000000000000000000000100000000000001010000101100001000000010000000100000101001101011001000011100000001001001110101000011000000000000000000000000000 +111.0282 2.139535 +111.0469 1.953488 +115.0584 7.627907 +127.0585 100 +127.0895 4.55814 +137.0599 3.627907 +139.0759 7.534884 +159.0481 7.069767 +171.0489 28.744186 +195.2955 3.255814 + +# SampleName = Sophoricoside +# InChI = InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2 +# InChIKey = ISQRJFLLIDGZEP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.022839999928692123 +# MSLevel = MS2 +# IonizedPrecursorMass = 433.1129 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +109.0301 3.460621 +127.0369 3.699284 +271.0593 100 +271.0969 2.386635 +271.1125 2.505967 +295.0627 4.295943 +313.0649 3.341289 + +# SampleName = 2',4-Dihydroxychalcone +# InChI = InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ +# InChIKey = FGPJTMCJNPRZGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0713 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010100101001111000000000000000000000000000 +104.0192 0.059815 +117.0277 0.069214 +118.5072 0.019653 +118.6294 0.02478 +118.7106 0.023071 +118.9307 0.01709 +118.9459 0.022217 +118.9751 0.035034 +119.0019 0.023071 +119.0084 0.03418 +119.0443 100 +119.0767 1.460334 +119.0934 1.604744 +119.1162 1.028814 +119.1457 2.540418 +119.1773 0.066651 +119.1855 0.265748 +119.2022 0.146119 +119.2112 0.050415 +119.2338 0.032471 +119.2481 0.158936 +119.2545 0.046143 +119.2668 0.023926 +119.274 0.156373 +119.3013 0.044434 +119.3147 0.108521 +119.3284 0.151246 +119.354 0.039307 +119.3673 0.099976 +119.3957 0.039307 +119.4109 0.026489 +119.4197 0.103394 +119.4332 0.084595 +119.4412 0.033325 +119.4556 0.070069 +119.4788 0.09314 +119.5149 0.155518 +119.5525 0.125611 +119.5716 0.019653 +119.5896 0.077759 +119.5997 0.047852 +119.6168 0.099122 +119.6322 0.021362 +119.6548 0.101685 +119.6856 0.023071 +119.7213 0.04187 +119.736 0.055542 +119.7571 0.065796 +119.8105 0.060669 +119.8502 0.076905 +119.8818 0.062378 +119.9267 0.056397 +119.9375 0.052124 +119.955 0.017944 +119.9832 0.061524 +120.0058 0.020508 +120.0311 0.020508 +120.0367 0.020508 +120.0441 0.021362 +120.0509 0.023926 +120.083 0.03418 +120.0907 0.023071 +120.1057 0.022217 +120.1168 0.023071 +120.1433 0.021362 +120.1615 0.046143 +120.1891 0.029907 +120.2189 0.027344 +120.2314 0.023071 +120.2581 0.035034 +120.2736 0.019653 +120.2979 0.028198 +120.3177 0.019653 +120.3583 0.031616 +120.3914 0.025635 +120.4259 0.028198 +120.4588 0.04187 +120.4928 0.01709 +120.4993 0.029907 +120.593 0.020508 +120.64 0.022217 +120.7001 0.022217 +120.717 0.017944 +120.7473 0.031616 +120.7683 0.017944 +120.7873 0.018799 +121.0243 0.058106 +121.8713 0.020508 +145.0246 0.132447 +147.7345 0.026489 +151.6455 0.02478 +157.1166 0.046143 +173.6793 0.026489 +193.0685 0.031616 +195.0745 1.419318 +195.1146 0.035034 +195.1559 0.020508 +221.0607 0.041016 +223.0173 0.063233 +238.1477 0.031616 +239.065 2.068736 + +# SampleName = 2',4-Dihydroxychalcone +# InChI = InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ +# InChIKey = FGPJTMCJNPRZGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0859 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010100101001111000000000000000000000000000 +119.0435 1.89769 +119.0513 2.557756 +121.0278 58.250825 +121.0588 3.465347 +147.0419 30.280528 +163.0088 2.145215 +195.0783 9.488449 +223.072 5.445545 +226.0607 13.366337 +241.0853 100 + +# SampleName = Sophoricoside +# InChI = InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2 +# InChIKey = ISQRJFLLIDGZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.07083999997803403 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0983 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +101.2607 0.156648 +132.0201 0.127276 +134.4042 0.137067 +135.0094 0.220286 +142.0399 0.2056 +157.3326 0.161543 +199.9423 0.29861 +208.7995 0.171333 +211.0376 0.450362 +212.0463 0.141962 +223.037 0.190914 +224.0489 0.171333 +226.0236 0.2056 +239.0331 0.479734 +240.0441 0.122381 +267.0243 1.155277 +268.0375 16.330527 +268.0864 0.303505 +268.1158 0.220286 +268.1298 0.122381 +268.1491 0.19581 +268.1892 0.234972 +268.2959 0.117486 +268.3272 0.127276 +268.394 0.137067 +268.4751 0.1028 +268.6113 0.097905 +268.6374 0.117486 +268.786 0.215391 +269.0345 0.215391 +269.0481 2.462307 +269.1062 0.137067 +269.2023 0.107695 +270.0467 0.097905 +283.0525 0.19581 +299.2592 0.161543 +311.0528 0.50421 +311.0743 0.1028 +323.0633 0.288819 +341.0634 0.171333 +346.2315 0.146857 +359.0934 0.107695 +381.3425 0.132172 +427.957 0.112591 +430.9905 0.097905 +431.0982 100 + +# SampleName = Sophoricoside +# InChI = InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2 +# InChIKey = ISQRJFLLIDGZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.07083999997803403 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0983 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +100.1529 0.126488 +104.029 0.152658 +150.2625 0.135212 +153.374 0.161382 +195.0274 0.100318 +218.0419 0.148297 +224.0337 0.113403 +239.024 0.095957 +239.0392 0.274785 +267.0378 0.170105 +268.0343 3.410826 +268.0527 0.218083 +268.0732 0.126488 +269.044 0.719675 +282.0426 0.13085 +291.0276 0.100318 +311.0546 0.091595 +323.1076 0.087233 +430.2088 0.091595 +431.0977 100 + +# SampleName = 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate +# InChI = InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3 +# InChIKey = KTOAGBIQQPGNIR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.016751999964981223 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.1602 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000000001001000000001001000110110100001001111001000000111011111011010110101101111000000000000000000000000000 +107.0129 0.81056 +123.0081 0.169832 +151.0008 1.266018 +152.0066 0.247028 +186.9554 0.177551 +195.5222 0.185271 +203.0114 0.231589 +219.4093 0.355103 +220.9015 0.20843 +220.9971 0.177551 +288.1371 7.403119 +288.1847 0.463177 +288.2125 0.20071 +302.9975 0.185271 +303.091 0.192991 +303.1589 100 + +# SampleName = 3-(2-AMINOETHYL)-5-METHYLINDOLE +# InChI = InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 +# InChIKey = PYOUAIQXJALPKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.025552000010975462 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.1230 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001100000100110010000010000011000101001101101011010111101000000000000000000000000000 +114.9484 4.091573 +115.054 6.673161 +116.0613 2.48417 +117.0558 2.532879 +117.0667 1.169021 +129.0701 1.120312 +130.0631 2.045787 +131.0849 8.57282 +141.0697 2.922552 +142.0605 2.532879 +142.0669 2.143205 +143.0727 100 +143.1103 2.045787 +143.183 1.022893 +156.0794 2.045787 +157.0857 4.578665 +157.0923 3.166098 +158.0958 86.264004 +158.1283 1.315149 +158.1391 1.85095 +158.1596 1.412567 + +# SampleName = Dehydrocholic acid +# InChI = InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29) +# InChIKey = OHXPGWPVLFPUSM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1.8799994450091617E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 403.2479 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001000001000010011001000100110100001001111001000100111010111011010110101100111000000000000000000000000000 +339.2335 28.947368 +349.2127 32.894737 +367.222 100 +385.2361 93.421053 + +# SampleName = 3,3',4',5,7-PENTAACETOXYFLAVONE +# InChI = InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3 +# InChIKey = JQUHMSXLZZWRHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04791999992903584 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.1028 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +303.0439 3.125 +345.0536 5.803571 +345.0701 2.083333 +387.0723 27.529762 +387.1188 1.71131 +429.082 100 +429.1417 2.157738 +429.1824 3.497024 +471.0904 44.196429 +471.1497 2.529762 + +# SampleName = Sennoside +# InChI = InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) +# InChIKey = IPQVTOJGNYVQEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06761599991023104 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.1883 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +141.0125 2.075812 +141.0418 2.34657 +153.8002 2.527076 +223.0362 2.166065 +224.0448 23.646209 +224.0824 1.895307 +228.1211 2.978339 +252.0294 1.895307 +252.049 1.98556 +261.8997 1.98556 +268.0386 7.129964 +269.0442 5.415162 +282.0491 2.256318 +386.1008 100 +386.1377 2.527076 +386.2 2.888087 +386.7037 1.98556 +387.1001 1.98556 +431.0807 3.700361 +431.1013 4.873646 +447.0773 5.144404 +448.073 1.895307 +449.0951 5.32491 +490.0865 1.805054 +492.0699 1.98556 +492.1035 2.34657 +493.0924 3.429603 +518.1076 2.527076 +536.0631 4.873646 +537.0837 7.220217 +537.1109 3.519856 +593.1419 2.978339 +603.8915 1.805054 +609.1446 4.512635 +610.1532 4.061372 +611.1437 6.137184 +622.4033 1.98556 +637.1347 3.790614 +654.1359 10.830325 +655.1359 15.794224 +655.2195 2.256318 +681.1132 2.436823 +697.1553 1.895307 +698.1135 9.927798 +699.1359 36.191336 +699.1856 3.700361 +699.2221 1.98556 +711.1369 2.436823 +713.158 2.075812 +817.1921 11.191336 +817.2459 4.422383 +821.6414 3.971119 +861.1735 30.595668 + +# SampleName = Himbacine +# InChI = InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3 +# InChIKey = FMPNFDSPHNUFOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.2741 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000001100000010100000001001011010001001001100110101111000111000000010001010101111010111111110111000000000000000000000000000 +105.0699 77.372263 +107.0842 21.89781 +107.089 27.737226 +109.0997 17.518248 +117.0695 51.824818 +119.0842 97.080292 +121.1012 46.715328 +129.0689 15.328467 +131.0846 46.715328 +131.0903 21.89781 +133.1015 64.963504 +135.1198 17.518248 +143.0853 51.824818 +145.0997 100 +147.1143 24.817518 +157.0993 21.89781 +159.1143 54.014599 +161.1333 46.715328 +171.1199 19.708029 +173.1261 24.817518 +173.1359 20.437956 +185.1307 56.20438 +187.1434 32.116788 +199.1467 20.437956 +302.2752 17.518248 +346.2739 70.072993 + +# SampleName = 11-(phenylcarbonyl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one +# InChI = InChI=1S/C18H18N2O2/c21-17-8-4-7-16-15-9-13(11-20(16)17)10-19(12-15)18(22)14-5-2-1-3-6-14/h1-8,13,15H,9-12H2 +# InChIKey = HODDQHCNQOBZKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003816000003098452 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1441 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000000000000000000001000000001100010000110000010000011110001000010100001001110000110000000111000111100101001111011011111000000000000000000000000000 +105.0318 21.895425 +295.1423 100 + +# SampleName = COUMARIN +# InChI = InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +# InChIKey = ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04456799999275063 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.0441 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000000000000000000011010001000000010000000001000100000000010000011100001010100101001111000000000000000000000000000 +423.5989 91.304348 +782.2591 100 + +# SampleName = Sophoricoside +# InChI = InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2 +# InChIKey = ISQRJFLLIDGZEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.07083999997803403 +# MSLevel = MS2 +# IonizedPrecursorMass = 431.0983 +# NumPeaks = 122 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +119.0472 0.348091 +120.0203 0.141412 +132.0208 2.344175 +133.0335 0.179484 +134.0405 0.407919 +135.0001 0.114217 +135.0084 1.783966 +135.753 0.157729 +141.0615 0.206679 +142.04 0.141412 +143.7565 0.15229 +147.0097 0.271946 +151.0061 0.157729 +154.0408 0.369847 +167.0509 0.652671 +169.0596 0.146851 +172.0531 0.184923 +176.0135 0.163168 +179.0468 0.157729 +180.0676 0.228435 +182.0417 0.228435 +183.0401 0.288263 +184.053 0.407919 +187.9315 0.15229 +194.03 0.125095 +195.0487 1.087784 +196.0547 1.049712 +198.0299 0.212118 +199.0182 0.135973 +199.0345 0.184923 +199.0445 0.135973 +210.0385 0.119656 +211.039 3.219841 +211.0875 0.217557 +212.0242 0.130534 +212.0481 2.436637 +212.0649 0.146851 +215.3653 0.163168 +222.0338 0.179484 +223.0413 2.474709 +223.0774 0.146851 +224.0469 2.51822 +224.0785 0.114217 +226.0314 1.751333 +226.0659 0.146851 +239.0342 9.643207 +239.0787 0.261068 +239.1446 0.130534 +239.1758 0.163168 +240.0428 4.204286 +240.0866 0.15229 +241.0511 0.315457 +247.9366 0.15229 +250.0265 0.141412 +254.0508 0.119656 +262.9776 0.163168 +266.985 0.130534 +267.0299 12.49864 +267.077 0.592842 +267.111 0.239313 +267.1339 0.179484 +267.1816 0.157729 +267.3286 0.119656 +267.383 0.119656 +267.4249 0.135973 +267.5197 0.157729 +267.5867 0.114217 +267.6162 0.174045 +267.6682 0.157729 +268.0372 100 +268.0857 3.17633 +268.1157 1.827477 +268.1413 0.701621 +268.1853 1.316219 +268.2367 0.168607 +268.2497 0.413358 +268.2761 0.369847 +268.3015 0.337213 +268.33 0.494942 +268.3872 0.489503 +268.4392 0.179484 +268.4636 0.413358 +268.493 0.364408 +268.5155 0.217557 +268.5503 0.299141 +268.5855 0.190362 +268.6245 0.375286 +268.6796 0.348091 +268.7146 0.494942 +268.7457 0.282824 +268.7775 0.195801 +268.8028 0.114217 +268.8199 0.222996 +268.8814 0.239313 +268.9013 0.157729 +268.9487 0.163168 +268.9673 0.255629 +269.046 8.522789 +269.1033 0.549331 +269.155 0.282824 +269.1932 0.261068 +269.2226 0.119656 +269.3409 0.375286 +269.3754 0.119656 +269.4045 0.20124 +269.4358 0.190362 +269.4683 0.195801 +269.5104 0.266507 +269.6181 0.157729 +269.6492 0.130534 +269.7877 0.125095 +269.8163 0.146851 +269.8412 0.114217 +270.0494 0.163168 +270.7183 0.114217 +281.0519 0.168607 +282.0479 0.609159 +283.0564 0.592842 +283.1318 0.168607 +311.0585 0.55477 +361.8282 0.146851 +431.0984 4.704667 + +# SampleName = Himbacine +# InChI = InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3 +# InChIKey = FMPNFDSPHNUFOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.2741 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000001100000010100000001001011010001001001100110101111000111000000010001010101111010111111110111000000000000000000000000000 +346.2725 100 + +# SampleName = 3-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-(4,6-dipyrrolidinyl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]tri deca-2,4-dien-6-one +# InChI = InChI=1S/C22H29N7O/c30-19-7-5-6-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-8-1-2-9-26)23-21(25-22)27-10-3-4-11-27/h5-7,16-17H,1-4,8-15H2 +# InChIKey = NZPAMSHQYRPUFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06545200000118712 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.2507 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000110000000000000000001000000000000000010011000000001110010010110000010001011110001100011100001101110000111000101011000110101101001111010011111000000000000000000000000000 +261.1826 0.516633 +408.2502 100 + +# SampleName = 2',4-Dihydroxychalcone +# InChI = InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ +# InChIKey = FGPJTMCJNPRZGF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0713 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010100101001111000000000000000000000000000 +104.0214 0.421153 +117.0293 1.009364 +117.0613 0.0365 +118.9994 0.037904 +119.0446 100 +119.0782 2.03417 +119.0944 0.769306 +119.1187 0.755268 +119.1461 2.376707 +119.179 0.317269 +119.1868 0.077211 +119.2044 0.169865 +119.2213 0.028077 +119.2385 0.085634 +119.2464 0.207769 +119.2668 0.050538 +119.2786 0.155827 +119.2857 0.077211 +119.2969 0.179692 +119.3247 0.094058 +119.3351 0.158634 +119.351 0.123538 +119.3698 0.089846 +119.3838 0.19373 +119.4019 0.046327 +119.4089 0.141788 +119.4181 0.047731 +119.43 0.063173 +119.4434 0.155827 +119.4693 0.088442 +119.4805 0.1095 +119.489 0.043519 +119.5025 0.181096 +119.5251 0.161442 +119.5545 0.146 +119.5814 0.030885 +119.5942 0.081423 +119.6023 0.049135 +119.6175 0.102481 +119.6351 0.050538 +119.6596 0.065981 +119.6829 0.098269 +119.7039 0.082827 +119.7239 0.056154 +119.7342 0.060365 +119.7937 0.05475 +119.8076 0.033692 +119.8315 0.029481 +119.8525 0.064577 +119.8884 0.051942 +119.91 0.063173 +119.9582 0.080019 +119.9888 0.040711 +120.0155 0.032288 +120.0473 0.146 +120.0883 0.0365 +120.1236 0.042115 +120.1594 0.033692 +120.1686 0.028077 +120.1915 0.049135 +120.2376 0.051942 +120.2633 0.057558 +120.3272 0.042115 +120.433 0.05475 +120.5354 0.030885 +121.0236 0.101077 +133.0221 0.044923 +137.486 0.056154 +165.0641 0.029481 +195.0755 0.053346 + +# SampleName = 2',3'-Dideoxythymidine +# InChI = InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15) +# InChIKey = XKKCQTLDIPIRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06707200000732882 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1027 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010000001000010000000001001111010110100011110001111000000100111100001111110001111011100011110110011101011111111110111000000000000000000000000000 +110.024 9.88024 +127.0496 100 + +# SampleName = 3,3',4',5,7-PENTAACETOXYFLAVONE +# InChI = InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3 +# InChIKey = JQUHMSXLZZWRHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04791999992903584 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.1028 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +264.5483 2.886406 +303.0492 6.052142 +345.0589 28.77095 +387.0708 100 +387.1223 2.979516 +387.1656 2.234637 +429.0816 40.037244 +429.1573 2.141527 +471.088 2.327747 + +# SampleName = Sennoside +# InChI = InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) +# InChIKey = IPQVTOJGNYVQEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.1848 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +185.0356 10.47619 +454.0844 100 +454.1223 10.47619 +885.1773 95.714286 + +# SampleName = 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate +# InChI = InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3 +# InChIKey = KTOAGBIQQPGNIR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06475200001432313 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.1748 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000000001001000000001001000110110100001001111001000000111011111011010110101101111000000000000000000000000000 +226.0824 100 +727.5362 66.666667 +777.309 50 + +# SampleName = Sennoside +# InChI = InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) +# InChIKey = IPQVTOJGNYVQEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.1848 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +454.0837 13.764045 +885.1834 100 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06623199999467033 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.0605 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +102.0551 100 +102.0837 3.160112 +102.1492 0.912921 +102.2664 0.772472 +102.6237 0.702247 +103.0384 1.264045 +130.0496 76.33427 +130.0862 2.52809 +130.1033 0.842697 +130.155 0.877809 +130.522 0.73736 +148.0597 15.660112 + +# SampleName = Sennoside +# InChI = InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) +# InChIKey = IPQVTOJGNYVQEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06761599991023104 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.1883 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +141.0163 3.420843 +142.5722 0.994431 +161.4298 1.233095 +172.8921 1.073986 +200.7065 0.875099 +206.3395 1.630867 +216.9953 0.875099 +224.0528 1.034208 +268.0326 0.994431 +300.6465 0.954654 +304.7644 0.994431 +318.3681 0.835322 +318.6808 1.829753 +386.1004 7.557677 +430.0953 1.670644 +434.9112 1.034208 +464.0355 0.914877 +469.9075 0.875099 +481.6173 2.585521 +537.0807 2.068417 +537.1297 0.835322 +598.5645 1.471758 +655.1846 1.073986 +686.5318 0.875099 +697.0014 0.994431 +699.134 16.547335 +700.1332 0.994431 +718.8718 1.233095 +780.1637 1.113763 +803.0447 0.835322 +818.2224 0.835322 +861.1878 100 + +# SampleName = 7-Benzyloxytryptamine +# InChI = InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 +# InChIKey = JOYGWYISRWPUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010803999998643121 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1492 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100011000110011000101110000100110011100010000011000111101101111011110011111000000000000000000000000000 +130.0644 0.643235 +159.0668 0.758098 +172.0725 1.424305 +238.1228 0.804043 +250.1221 100 + +# SampleName = Sennoside +# InChI = InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) +# InChIKey = IPQVTOJGNYVQEO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06761599991023104 +# MSLevel = MS2 +# IonizedPrecursorMass = 861.1883 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +107.386 0.966184 +112.472 0.724638 +113.6508 0.563607 +220.2928 0.644122 +221.0779 0.885668 +239.0097 2.012882 +341.9999 0.617284 +370.2508 0.590446 +386.0943 1.690821 +404.4894 0.617284 +409.5077 2.012882 +419.0811 0.617284 +573.3178 1.341922 +626.7024 0.751476 +696.9681 0.670961 +698.1285 0.563607 +699.1474 9.634997 +718.5253 0.590446 +770.6011 0.805153 +776.8578 0.563607 +786.541 0.885668 +814.3746 0.831991 +861.1866 100 + +# SampleName = 7-chloro-4-methyl-2-oxochromen-6-yl propanoate +# InChI = InChI=1S/C13H11ClO4/c1-3-12(15)18-11-5-8-7(2)4-13(16)17-10(8)6-9(11)14/h4-6H,3H2,1-2H3 +# InChIKey = GFMFCUGMHTWVTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03748800003222641 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0419 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000001000000000011010101010000111000000001001100001010110010011110011010110101101111000000000000000000000000000 +120.0562 1.496259 +132.0588 2.182045 +211.0151 100 +211.0484 2.805486 +211.0619 1.683292 +267.0398 8.541147 + +# SampleName = 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3 +# InChIKey = IRUHWRSITUYICV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020115999973313592 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.0546 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000000000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +103.0581 1.258389 +105.0703 8.892617 +115.0557 1.677852 +116.9472 2.181208 +121.0646 7.927852 +133.0658 0.880872 +147.0446 1.006711 +148.0493 2.307047 +149.0568 1.426174 +176.044 1.761745 +177.0543 100 + +# SampleName = 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxy-3-methoxybenzoate +# InChI = InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3 +# InChIKey = KTOAGBIQQPGNIR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.016751999964981223 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.1602 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000000001001000000001001000110110100001001111001000000111011111011010110101101111000000000000000000000000000 +107.0145 5.423843 +119.0353 0.447327 +122.0389 0.626258 +135.7203 0.436144 +151.0031 7.34735 +151.0421 0.346679 +153.1269 0.469694 +166.0275 0.749273 +167.0355 0.547976 +186.7243 0.346679 +219.5073 0.313129 +261.1379 0.257213 +261.154 0.257213 +287.9212 0.27958 +288.1358 75.687766 +288.1814 2.449117 +288.2186 0.771639 +288.2532 0.693357 +288.291 0.95057 +288.3292 0.447327 +288.3562 0.24603 +288.4136 0.413778 +288.499 0.402594 +288.5339 0.257213 +288.5682 0.234847 +288.6477 0.536793 +288.7034 0.45851 +288.7692 0.536793 +288.8102 0.234847 +288.8616 0.268396 +288.9028 0.24603 +289.0683 0.391411 +289.1254 0.324312 +291.2839 0.223664 +293.6414 0.24603 +293.8393 0.346679 +297.0669 0.402594 +303.1152 0.257213 +303.1591 100 + +# SampleName = Sennoside +# InChI = InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) +# InChIKey = IPQVTOJGNYVQEO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 885.1848 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +185.0418 24.908425 +292.0349 12.820513 +454.0855 100 + +# SampleName = Dehydrocholic acid +# InChI = InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29) +# InChIKey = OHXPGWPVLFPUSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04818799999384282 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2333 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001000001000010011001000100110100001001111001000100111010111011010110101100111000000000000000000000000000 +215.1474 1.842546 +218.6532 1.675042 +249.1529 7.705193 +263.1678 1.758794 +264.6473 1.842546 +287.1946 2.596315 +289.17 2.177554 +291.1595 4.355109 +313.1833 5.025126 +331.1898 18.341709 +383.2229 3.60134 +401.2307 100 + +# SampleName = Reserpiline +# InChI = InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3 +# InChIKey = KXEMQEGRZWUKJS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.018688000011479744 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.1820 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000011000000001100100010110011101001111110001001001110010101111011111000000011011111111111111111111111111000000000000000000000000000 +131.3612 0.673023 +170.0571 0.635633 +183.0586 0.373902 +184.0556 0.429987 +217.0023 8.674519 +217.0242 0.691718 +217.0465 0.654328 +298.9985 2.224715 +299.0249 0.616938 +321.1559 1.02823 +330.5237 0.560852 +366.1568 11.553561 +366.2226 0.579548 +381.1813 100 + +# SampleName = 3-Hydroxy-3',4'-Dimethoxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 +# InChIKey = BXLAVJWSFYZDPF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +121.0263 1.17096 +137.0588 1.249024 +238.0613 0.858704 +255.0667 1.131928 +266.0568 1.36612 +283.047 1.17096 +283.0613 2.068696 +284.0723 1.639344 +299.0917 100 + +# SampleName = 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C10H13N5O4S/c11-7-4-8(13-2-12-7)15(10(20)14-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,14,20)(H2,11,12,13) +# InChIKey = QILZVYQRHGBEAR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0761 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000011001010010110000001001010111111100111110011110010001100110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +168.0335 100 +168.0727 5.954198 +300.0747 7.480916 + +# SampleName = N-Allyladenosine +# InChI = InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) +# InChIKey = WTYYPLSFICPDGL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02197599991404786 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1208 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000100010000000000000011001000010010000001001110110110100011110011111110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +132.0296 1.254574 +133.0435 3.86827 +141.0174 2.352326 +142.0191 1.881861 +149.3125 3.031887 +153.7311 1.725039 +174.0784 100 +174.1104 2.718244 +174.1225 2.456874 +269.3092 1.254574 +306.1193 21.641401 + +# SampleName = Dehydrocholic acid +# InChI = InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29) +# InChIKey = OHXPGWPVLFPUSM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04818799999384282 +# MSLevel = MS2 +# IonizedPrecursorMass = 401.2333 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001000001000010011001000100110100001001111001000100111010111011010110101100111000000000000000000000000000 +121.4841 1.461295 +143.1069 1.303318 +331.1878 2.685624 +354.2 0.868878 +401.2326 100 + +# SampleName = 2',6-Dihydroxyflavanone +# InChI = InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 +# InChIKey = JMSUEPQZGKBECJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0809 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +109.0272 11.367673 +137.0227 100 +137.0575 4.262877 +163.0416 4.973357 +187.0713 4.440497 +239.0678 6.039076 + +# SampleName = 11-(phenylcarbonyl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one +# InChI = InChI=1S/C18H18N2O2/c21-17-8-4-7-16-15-9-13(11-20(16)17)10-19(12-15)18(22)14-5-2-1-3-6-14/h1-8,13,15H,9-12H2 +# InChIKey = HODDQHCNQOBZKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003816000003098452 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1441 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000000000000000000001000000001100010000110000010000011110001000010100001001110000110000000111000111100101001111011011111000000000000000000000000000 +105.0329 100 +295.1473 24.401914 + +# SampleName = 2',6-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H +# InChIKey = YCGXYGWBHFKQHY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +101.0409 0.627558 +109.0275 1.582538 +115.0545 0.845839 +119.0478 2.864939 +121.0283 2.0191 +128.0666 0.545703 +129.0667 0.600273 +137.0227 38.226467 +137.0583 1.637108 +153.0677 2.783083 +165.0695 2.046385 +176.9883 2.864939 +181.0631 2.619372 +199.0786 0.682128 +211.0708 0.627558 +227.0722 1.500682 +255.0646 100 +255.1099 4.829468 +255.1443 1.582538 +255.2116 1.036835 + +# SampleName = 8-Geranyloxy psoralen +# InChI = InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ +# InChIKey = SOVNCTNQAWWYAQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1591 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001010100000010000010000001011010001001100110110101001011111000000011011011111011011110101101111000000000000000000000000000 +137.1305 100 +203.0321 38.529412 +229.053 8.823529 +243.0663 23.529412 +283.0851 7.058824 + +# SampleName = Himbacine +# InChI = InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3 +# InChIKey = FMPNFDSPHNUFOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044639999998707935 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.2741 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000000001100000010100000001001011010001001001100110101111000111000000010001010101111010111111110111000000000000000000000000000 +107.0848 0.919118 +109.1005 1.029412 +121.1037 0.735294 +145.1017 1.176471 +187.1469 1.066176 +269.2212 0.772059 +302.2848 0.919118 +346.2732 100 + +# SampleName = 5,7-Dimethoxy-4-methylcoumarin +# InChI = InChI=1S/C12H12O4/c1-7-4-11(13)16-10-6-8(14-2)5-9(15-3)12(7)10/h4-6H,1-3H3 +# InChIKey = WFSKVHPOKPQJSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513600001767372 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0809 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010001000011010001000000110000000001001100000000010011011110011010100101101111000000000000000000000000000 +105.0713 0.877076 +109.066 0.318937 +121.0613 0.398671 +133.0689 0.345515 +135.0778 0.292359 +137.0565 1.980066 +149.0501 0.305648 +149.0627 0.292359 +150.0668 0.518272 +151.0774 0.478405 +160.0485 0.54485 +161.06 0.345515 +162.0703 0.465116 +163.0395 0.943522 +165.0892 1.488372 +177.0526 0.637874 +177.0931 1.156146 +178.0579 1.395349 +179.072 0.385382 +179.242 0.358804 +192.0799 0.385382 +193.0834 1.182724 +205.0516 0.504983 +206.0593 4.770764 +221.0802 100 +221.1134 1.528239 +221.1365 2.671096 +221.1931 0.305648 +221.2194 1.289037 +221.2817 0.425249 +221.367 0.54485 +221.4703 0.332226 +221.4955 0.385382 +221.7983 0.398671 +221.8392 0.292359 +222.2065 0.27907 +223.5734 0.305648 + +# SampleName = 5-Methoxyflavanone +# InChI = InChI=1S/C16H14O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3 +# InChIKey = YLLFUILNISGLHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010000011110001010110101101111000000000000000000000000000 +103.0509 0.749359 +108.0193 2.110037 +121.0319 0.926839 +122.031 0.3944 +123.0425 0.571879 +136.015 4.929994 +151.0387 100 +151.0622 0.453559 +151.0732 1.991718 +151.1006 1.794518 +151.122 0.532439 +151.1534 1.360678 +176.9916 1.676198 +255.0914 0.611319 +255.1082 0.907119 + +# SampleName = Histidylserine +# InChI = InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17) +# InChIKey = KRBMQYPTDYSENE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019072000014830337 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.1088 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001011110111000011110011000000010000111100001011111001000010000011110101010101101111111011011000000000000000000000000000 +110.0713 100 +110.1024 2.183308 +110.1219 1.028316 +110.1427 0.566319 +110.1683 2.131148 +110.1984 0.290611 +110.2268 0.216095 +110.2991 0.253353 +110.3428 0.305514 +110.374 0.163934 +110.416 0.149031 +110.4302 0.171386 +110.4498 0.208644 +110.6139 0.178838 +110.7166 0.156483 +111.0714 0.163934 +121.0417 0.208644 +122.0719 0.253353 +124.0836 0.186289 +138.061 0.156483 +150.0694 0.178838 +152.08 1.087928 +156.0771 1.296572 +179.0937 0.57377 +180.0761 0.178838 +195.0884 0.245902 +207.0861 0.193741 +225.0969 0.342772 + +# SampleName = 2',6-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H +# InChIKey = YCGXYGWBHFKQHY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0143 1.041596 +108.0229 0.231466 +108.0311 0.068078 +117.0344 1.490912 +117.0606 0.071482 +133.0275 0.251889 +133.8382 0.07829 +135.0083 0.983729 +153.0728 0.074886 +161.0223 0.149772 +179.0529 0.149772 +180.0602 0.088502 +181.0659 0.268909 +183.0488 0.071482 +197.056 0.340391 +207.0428 0.071482 +208.0478 0.200831 +209.0595 1.113078 +211.0446 0.136156 +219.67 0.183811 +224.0465 0.194023 +225.056 1.034788 +225.0947 0.081694 +235.0405 0.37443 +246.3049 0.068078 +251.0345 0.180407 +252.0421 0.085098 +253.0498 100 + +# SampleName = N-alpha-(tert-Butoxycarbonyl)-L-histidine +# InChI = InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16) +# InChIKey = AYMLQYFMYHISQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017976000037833728 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1292 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000011000000011011110010000001100011000000010100011100001011111001000010000010111101010111110111111111011000000000000000000000000000 +110.0711 100 +110.096 1.292135 +110.1014 2.078652 +110.1179 1.123596 +156.0763 26.741573 + +# SampleName = 7-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 +# InChIKey = PTXIWVJSAQPKEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0663 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +105.5788 0.110416 +130.8647 0.12619 +135.0089 0.283927 +146.4501 0.120932 +167.0508 0.152479 +195.0459 0.347021 +216.1928 0.12619 +223.4839 0.136705 +224.0479 2.271413 +224.0968 0.168253 +241.2402 0.194542 +249.4473 0.141963 +252.0427 6.504022 +252.1139 0.141963 +252.1317 0.105158 +266.2953 0.110416 +266.5558 0.115674 +267.0653 100 + +# SampleName = 7-chloro-4-methyl-2-oxochromen-6-yl propanoate +# InChI = InChI=1S/C13H11ClO4/c1-3-12(15)18-11-5-8-7(2)4-13(16)17-10(8)6-9(11)14/h4-6H,3H2,1-2H3 +# InChIKey = GFMFCUGMHTWVTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03748800003222641 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0419 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000001000000000011010101010000111000000001001100001010110010011110011010110101101111000000000000000000000000000 +103.0552 4.860267 +119.0476 3.888214 +132.0574 7.776428 +155.0215 9.477521 +211.0148 100 +211.0569 4.617254 + +# SampleName = 3',6-Dimethylflavone +# InChI = InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 +# InChIKey = JAFAHOKDGKCLNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0443119999999908 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1067 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000110000000000010100000000010000011100011010100101101111000000000000000000000000000 +166.0738 3 +192.9631 2.083333 +251.1055 100 +251.1509 7.333333 +251.1927 1.75 + +# SampleName = 2',6-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H +# InChIKey = YCGXYGWBHFKQHY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +109.0319 0.435689 +137.0228 3.011934 +176.9893 8.941087 +255.0642 100 +255.1057 1.799583 +255.1196 1.401781 +255.1404 0.454632 +255.1682 1.117636 +255.2124 1.098693 +255.4465 0.416746 +255.65 0.397803 +255.7536 0.435689 +256.0747 0.587232 + +# SampleName = 5'-Iodo-5'-deoxyadenosine +# InChI = InChI=1S/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14) +# InChIKey = FUWWLIOFNXNKQR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03675600004271473 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.0058 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000001000000000010000000000000001001000010010000001001010110011100011110011110010001010010100001001110011100011111011100111010101111011111011111000000000000000000000000000 +119.0337 0.926269 +136.0614 100 +136.0958 3.223416 +136.168 0.852167 + +# SampleName = 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3 +# InChIKey = AVNJCDRLZOVEDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06984800000964242 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.1667 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110110011110011110110001000110101011001110011100011101011110111010111011011111111111000000000000000000000000000 +109.0507 4.923325 +119.0352 6.497175 +120.0443 1.170299 +120.0531 1.614205 +120.0596 1.129944 +121.0519 1.170299 +122.0722 1.533495 +135.0531 2.098467 +136.0614 56.416465 +136.0827 0.847458 +136.0939 1.049233 +136.1112 0.847458 +137.0786 0.887813 +137.0844 0.968523 +147.0663 1.170299 +148.0611 2.703793 +149.0686 1.372074 +162.0762 3.470541 +164.0927 98.062954 +164.1287 3.1477 +164.2096 0.887813 +176.0971 0.847458 +177.0985 0.928168 +190.1063 1.533495 +192.1234 100 +192.1576 1.251009 +192.1699 2.865214 +192.188 0.887813 +192.2131 1.049233 +192.2508 1.049233 + +# SampleName = 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3 +# InChIKey = IRUHWRSITUYICV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06811599999423379 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.0400 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000000000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +101.0375 0.102074 +102.0494 0.053527 +103.0529 0.059751 +104.0236 0.048547 +105.0326 0.078423 +107.0511 0.042323 +108.0195 0.114522 +117.0356 0.037344 +119.0496 0.845221 +125.3761 0.039834 +129.0341 0.1556 +130.0363 0.034854 +131.0497 7.635621 +131.0829 0.267633 +131.1093 0.089626 +131.1322 0.065975 +131.1558 0.102074 +131.1945 0.027386 +131.3417 0.024896 +131.4999 0.027386 +131.532 0.038589 +131.7347 0.027386 +132.0218 0.321159 +133.0254 0.121991 +133.0358 0.075933 +145.0288 0.06224 +146.0374 0.15809 +147.0444 2.848109 +147.0771 0.120746 +147.1001 0.044813 +147.1582 0.041078 +147.3199 0.027386 +154.9375 0.039834 +157.0311 0.03112 +159.8692 0.024896 +160.015 2.332761 +160.0456 0.069709 +160.0547 0.03112 +160.1333 0.036099 +165.768 0.034854 +174.0297 0.433191 +174.0506 0.041078 +174.8388 0.043568 +174.9504 0.032365 +174.9991 0.037344 +175.0393 100 + +# SampleName = 3-Hydroxy-3',4'-Dimethoxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 +# InChIKey = BXLAVJWSFYZDPF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +101.0329 4.065041 +103.0179 4.552846 +103.0249 6.341463 +109.7309 3.414634 +119.0143 14.634146 +133.0338 4.065041 +147.0036 6.829268 +151.0534 7.96748 +155.047 12.03252 +167.047 100 +167.0795 12.195122 +183.0461 21.788618 +195.0425 53.00813 +195.0552 3.414634 +210.0299 5.04065 +211.0379 48.130081 +223.0376 19.512195 +239.0342 20.487805 +267.0297 11.382114 +275.5469 3.252033 + +# SampleName = 7-Benzyloxytryptamine +# InChI = InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 +# InChIKey = JOYGWYISRWPUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010803999998643121 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1492 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100011000110011000101110000100110011100010000011000111101101111011110011111000000000000000000000000000 +131.0749 10.59322 +159.0688 30.508475 +191.0839 8.898305 +250.1231 100 + +# SampleName = 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3 +# InChIKey = IRUHWRSITUYICV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020115999973313592 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.0546 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000000000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +102.0446 10.852713 +103.0541 100 +103.072 9.302326 +131.0501 8.914729 +147.0415 17.829457 + +# SampleName = 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3 +# InChIKey = IRUHWRSITUYICV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020115999973313592 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.0546 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000000000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +103.0541 69.807281 +105.0694 69.164882 +115.0549 17.773019 +116.9482 4.710921 +121.0645 100 +121.0935 5.567452 +131.0487 14.775161 +147.0371 6.20985 +147.0459 7.280514 +148.0527 7.708779 +149.0569 18.62955 +177.0548 76.873662 + +# SampleName = 7-chloro-4-methyl-2-oxochromen-6-yl propanoate +# InChI = InChI=1S/C13H11ClO4/c1-3-12(15)18-11-5-8-7(2)4-13(16)17-10(8)6-9(11)14/h4-6H,3H2,1-2H3 +# InChIKey = GFMFCUGMHTWVTG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03748800003222641 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0419 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000001000000000011010101010000111000000001001100001010110010011110011010110101101111000000000000000000000000000 +103.0541 63.970588 +119.0485 54.411765 +120.0567 86.764706 +131.0471 48.529412 +132.0576 62.5 +147.0394 61.029412 +147.0501 27.205882 +148.0504 58.823529 +155.0254 100 +155.3043 14.705882 + +# SampleName = 3-Hydroxy-3',4'-Dimethoxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 +# InChIKey = BXLAVJWSFYZDPF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +101.7669 2.192729 +132.0755 1.846509 +195.0393 1.731102 +211.0459 3.462204 +214.8871 1.673399 +216.3743 1.731102 +254.0652 1.788806 +267.0276 22.158107 +280.6439 2.019619 +282.0503 84.766301 +282.1087 5.135603 +282.1767 1.500289 +282.825 1.211771 +297.0764 100 + +# SampleName = N-Allyladenosine +# InChI = InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) +# InChIKey = WTYYPLSFICPDGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06997599996338977 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1354 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000100010000000000000011001000010010000001001110110110100011110011111110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +105.0411 2.177419 +108.0391 6.209677 +108.0516 2.66129 +109.0505 3.306452 +119.0289 1.854839 +119.0354 3.790323 +121.051 2.177419 +131.0337 2.177419 +132.0503 5.483871 +132.059 4.435484 +134.073 1.612903 +135.0522 24.274194 +135.0677 3.225806 +136.0609 18.145161 +136.0698 1.774194 +148.0589 8.629032 +149.0807 7.822581 +159.0656 16.129032 +160.0643 1.935484 +176.0926 100 +176.1279 4.516129 + +# SampleName = 2',3'-Dideoxythymidine +# InChI = InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15) +# InChIKey = XKKCQTLDIPIRQD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06707200000732882 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.1027 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010000001000010000000001001111010110100011110001111000000100111100001111110001111011100011110110011101011111111110111000000000000000000000000000 +110.0227 4.591837 +127.0495 100 +127.0862 3.571429 + +# SampleName = 3-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-(4,6-dipyrrolidinyl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]tri deca-2,4-dien-6-one +# InChI = InChI=1S/C22H29N7O/c30-19-7-5-6-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-8-1-2-9-26)23-21(25-22)27-10-3-4-11-27/h5-7,16-17H,1-4,8-15H2 +# InChIKey = NZPAMSHQYRPUFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06545200000118712 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.2507 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000110000000000000000001000000000000000010011000000001110010010110000010001011110001100011100001101110000111000101011000110101101001111010011111000000000000000000000000000 +117.0567 1.358696 +122.0707 24.945652 +142.064 1.521739 +149.0803 5.108696 +153.1127 1.576087 +160.0753 27.934783 +165.1138 2.391304 +192.1209 2.391304 +207.1357 1.413043 +218.139 10.108696 +219.1384 1.141304 +235.1678 1.304348 +247.1653 8.423913 +249.1811 46.358696 +249.2299 1.576087 +259.1635 5 +261.1812 100 +261.2286 4.23913 +287.1943 1.413043 +313.209 1.358696 +366.198 1.576087 +406.2302 3.532609 +408.2504 75.326087 + +# SampleName = 3-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-(4,6-dipyrrolidinyl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]tri deca-2,4-dien-6-one +# InChI = InChI=1S/C22H29N7O/c30-19-7-5-6-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-8-1-2-9-26)23-21(25-22)27-10-3-4-11-27/h5-7,16-17H,1-4,8-15H2 +# InChIKey = NZPAMSHQYRPUFB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06545200000118712 +# MSLevel = MS2 +# IonizedPrecursorMass = 408.2507 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000110000000000000000001000000000000000010011000000001110010010110000010001011110001100011100001101110000111000101011000110101101001111010011111000000000000000000000000000 +122.0667 0.253378 +122.0733 0.241313 +160.0781 0.494691 +218.1367 0.241313 +249.1817 1.399614 +261.1804 1.99083 +261.1844 1.32722 +408.2509 100 + +# SampleName = 3-Hydroxy-3',4'-Dimethoxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 +# InChIKey = BXLAVJWSFYZDPF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +105.032 1.493466 +107.0482 1.431238 +121.0307 4.293715 +137.0608 8.774113 +138.0643 1.991288 +162.0321 4.791537 +181.0641 1.306783 +210.066 1.617922 +237.0573 3.671437 +238.0618 7.716241 +239.0679 4.293715 +240.0772 1.369011 +243.0931 1.617922 +254.0602 3.546982 +255.0613 11.63659 +256.0704 1.92906 +265.0499 5.227131 +266.0585 6.036092 +267.0666 7.716241 +268.0626 1.306783 +283.0593 33.291848 +284.0684 10.143124 +299.0903 100 + +# SampleName = 7-Benzyloxytryptamine +# InChI = InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 +# InChIKey = JOYGWYISRWPUIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010803999998643121 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.1492 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100011000110011000101110000100110011100010000011000111101101111011110011111000000000000000000000000000 +103.0586 9.967846 +104.067 7.073955 +130.0661 100 +130.0994 7.717042 +131.074 43.40836 +146.0627 18.006431 +158.0596 8.360129 +159.0703 11.897106 + +# SampleName = 3-Hydroxy-3',4'-Dimethoxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 +# InChIKey = BXLAVJWSFYZDPF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +105.033 38.977636 +107.0491 9.584665 +121.0279 88.817891 +133.0269 19.169329 +152.0603 9.584665 +153.0694 9.904153 +162.0286 8.626198 +163.038 14.376997 +165.0646 18.530351 +181.0633 38.338658 +196.0509 10.86262 +197.0594 22.364217 +199.0776 10.223642 +209.0604 24.600639 +210.0722 7.348243 +211.0386 7.348243 +213.0527 11.501597 +225.0542 11.182109 +226.0665 15.015974 +227.0715 11.821086 +237.0529 66.453674 +238.0682 9.584665 +239.07 8.945687 +254.066 7.667732 +255.0661 100 +255.1102 8.306709 +265.0485 22.044728 +267.0684 23.642173 +283.0591 87.220447 +283.084 13.41853 + +# SampleName = 2',3'-Dideoxythymidine +# InChI = InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15) +# InChIKey = XKKCQTLDIPIRQD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.019071999986408628 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0881 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000010000001000010000000001001111010110100011110001111000000100111100001111110001111011100011110110011101011111111110111000000000000000000000000000 +150.7298 2.555066 +155.7207 5.374449 +207.9156 1.938326 +217.1819 2.555066 +225.0877 100 + +# SampleName = 3-Hydroxy-3',4'-Dimethoxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 +# InChIKey = BXLAVJWSFYZDPF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +134.4619 2.19697 +167.0488 10.075758 +170.9032 2.121212 +183.0401 1.969697 +195.0501 1.666667 +211.0379 3.787879 +225.0576 2.651515 +226.898 1.969697 +234.965 1.893939 +239.0339 14.242424 +253.0433 2.5 +254.0637 1.515152 +267.0295 100 +267.0751 6.893939 +267.1044 2.878788 +282.0534 63.409091 +297.0665 4.469697 +297.086 2.651515 + +# SampleName = 3,3',4',5,7-PENTAACETOXYFLAVONE +# InChI = InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3 +# InChIKey = JQUHMSXLZZWRHU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04791999992903584 +# MSLevel = MS2 +# IonizedPrecursorMass = 513.1028 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +285.0337 1.576577 +303.0496 100 +303.1292 1.876877 +345.0613 77.177177 +387.0636 6.306306 + +# SampleName = 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3 +# InChIKey = IRUHWRSITUYICV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06811599999423379 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.0400 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000000000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +101.0398 0.575886 +101.0475 0.167663 +102.0468 1.443359 +102.0547 0.153084 +103.0553 3.185596 +103.0796 0.167663 +104.0265 0.393643 +105.0338 0.976819 +107.0508 0.488409 +108.0255 0.991398 +109.0296 2.033824 +119.0503 21.33693 +119.073 0.328036 +119.0864 0.612334 +119.1063 0.204111 +119.1508 0.342616 +119.2757 0.145794 +121.0286 0.685231 +129.0332 2.463916 +130.0401 1.049716 +130.0525 0.277008 +131.0504 84.611459 +131.0787 1.443359 +131.0858 0.976819 +131.1043 1.523546 +131.125 0.357195 +131.1564 1.334014 +131.19 0.277008 +131.238 0.23327 +131.2621 0.23327 +131.2932 0.23327 +131.3198 0.160373 +131.3398 0.145794 +131.3524 0.160373 +131.3824 0.196822 +131.3933 0.160373 +131.4183 0.153084 +131.4477 0.262429 +131.4749 0.189532 +131.499 0.262429 +131.5417 0.182242 +131.577 0.196822 +131.7196 0.23327 +132.022 4.082228 +132.0567 0.182242 +132.3746 0.167663 +133.0286 4.155125 +133.046 0.612334 +145.0279 1.618312 +146.0358 4.118676 +146.0598 0.291588 +147.045 52.019245 +147.0713 0.24056 +147.0836 1.472518 +147.1009 0.758128 +147.1164 0.590465 +147.1354 0.306167 +147.1587 0.896632 +147.1853 0.357195 +147.2055 0.255139 +147.2859 0.174953 +147.3117 0.218691 +147.3411 0.218691 +147.3693 0.328036 +147.4201 0.24785 +147.4427 0.196822 +147.4892 0.196822 +147.5784 0.153084 +147.6994 0.182242 +147.8721 0.313457 +148.0756 0.153084 +157.0295 0.277008 +158.0367 0.743549 +160.0161 36.871264 +160.0549 1.297565 +160.0744 0.488409 +160.1034 0.46654 +160.1332 0.459251 +160.1798 0.174953 +160.4085 0.167663 +160.4264 0.160373 +160.7355 0.153084 +173.0226 0.182242 +174.0313 8.725762 +174.0694 0.532148 +174.1548 0.153084 +174.2326 0.196822 +174.2734 0.167663 +174.9265 0.182242 +175.0397 100 + +# SampleName = N-Allyladenosine +# InChI = InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) +# InChIKey = WTYYPLSFICPDGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06997599996338977 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1354 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000100010000000000000011001000010010000001001110110110100011110011111110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +176.0927 100 +176.1307 3.563057 +176.1528 0.890764 +176.1745 0.60947 +176.1856 0.539147 +176.216 1.078293 +176.7602 0.492264 +308.1353 23.956868 + +# SampleName = 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C10H13N5O4S/c11-7-4-8(13-2-12-7)15(10(20)14-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,14,20)(H2,11,12,13) +# InChIKey = QILZVYQRHGBEAR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0761 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000011001010010110000001001010111111100111110011110010001100110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +124.0018 10.679612 +135.0509 12.621359 +141.0276 9.708738 +151.0058 66.019417 +168.0314 100 +168.0479 32.038835 + +# SampleName = 2'-O-Methylcytidine +# InChI = InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16) +# InChIKey = RFCQJGFZUQFYRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0939 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011011011111000000100110100001011110001100011100011110110010101111011111110111000000000000000000000000000 +108.033 100 +108.0643 5.827506 +116.9315 4.895105 +123.0552 39.160839 +144.9774 5.594406 +219.8482 4.895105 +237.2153 5.827506 +255.2317 16.083916 + +# SampleName = Reserpiline +# InChI = InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3 +# InChIKey = KXEMQEGRZWUKJS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.018688000011479744 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.1820 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000011000000001100100010110011101001111110001001001110010101111011111000000011011111111111111111111111111000000000000000000000000000 +101.0278 1.571709 +112.0146 0.903733 +115.9486 1.29666 +127.0387 4.125737 +183.0558 0.785855 +210.8703 1.178782 +213.0966 1.060904 +217.001 16.54224 +241.1306 1.29666 +306.1494 2.239686 +321.1564 3.02554 +321.1755 0.825147 +332.0875 1.021611 +332.1162 0.982318 +334.1283 0.903733 +349.1541 3.379175 +366.158 100 +366.2101 3.614931 +366.2433 1.886051 +366.2751 1.375246 +366.3145 1.925344 +366.3942 1.375246 +366.5301 0.785855 +366.6269 0.982318 +366.6857 1.139489 +366.8226 1.100196 +381.1804 93.516699 + +# SampleName = Reserpiline +# InChI = InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3 +# InChIKey = KXEMQEGRZWUKJS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.018688000011479744 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.1820 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000011000000001100100010110011101001111110001001001110010101111011111000000011011111111111111111111111111000000000000000000000000000 +101.0245 4.98615 +105.1644 1.731302 +120.0424 1.869806 +127.0385 100 +127.0726 3.462604 +128.0413 1.454294 +129.4919 2.493075 +133.6986 1.454294 +144.0376 1.523546 +156.9808 2.146814 +158.0541 1.66205 +161.746 1.592798 +170.0596 30.470914 +171.07 2.908587 +172.0767 2.00831 +173.0111 5.193906 +182.0484 3.047091 +183.064 5.955679 +184.0638 12.049861 +185.076 3.047091 +189.7712 1.523546 +196.0679 1.731302 +196.0842 1.731302 +198.0666 2.839335 +198.0958 1.731302 +209.0823 1.731302 +210.0505 1.523546 +217.0029 3.393352 +224.0823 1.869806 +234.0732 3.67036 +250.0492 1.731302 +265.0653 1.731302 +266.0746 1.66205 +278.1096 2.077562 +278.1388 2.354571 +280.5182 1.592798 +289.0984 1.731302 +292.1053 2.00831 +294.1066 2.216066 +305.1314 1.385042 +306.1294 8.864266 +306.1553 4.085873 +307.1421 1.800554 +319.1186 2.977839 +322.1414 1.66205 +336.1494 1.454294 +338.1704 1.731302 +354.889 1.592798 +365.1456 2.423823 +366.1585 48.199446 + +# SampleName = Dichlorobenzimidazole Riboside, DRB (5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole) +# InChI = InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2 +# InChIKey = XHSQDZXAVJRBMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011776000008012488 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0247 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010010000001001010100110101011110011100010101010110100001001110011100011110011110111010101011011111011111000000000000000000000000000 +103.0371 1.115963 +115.0403 1.115963 +133.0488 4.852014 +186.9814 100 +187.0221 4.318292 +319.0259 2.668607 + +# SampleName = Dichlorobenzimidazole Riboside, DRB (5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole) +# InChI = InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2 +# InChIKey = XHSQDZXAVJRBMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011776000008012488 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0247 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010010000001001010100110101011110011100010101010110100001001110011100011110011110111010101011011111011111000000000000000000000000000 +115.04 2.748414 +186.9815 100 +187.0191 2.889359 + +# SampleName = 2'-O-Methylcytidine +# InChI = InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16) +# InChIKey = RFCQJGFZUQFYRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05342000002883651 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1085 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011011011111000000100110100001011110001100011100011110110010101111011111110111000000000000000000000000000 +112.0505 100 +112.0798 3.506026 +112.0969 0.500861 +112.1273 0.422601 +112.1479 0.876506 +112.2125 0.313038 +112.4602 0.391298 + +# SampleName = 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone +# InChI = InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3 +# InChIKey = IRUHWRSITUYICV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06811599999423379 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.0400 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000000000000011010001000000110000000001001100000000010100011110001010100101101111000000000000000000000000000 +101.0418 9.953344 +102.0493 5.676516 +103.0185 11.897356 +103.0548 21.461897 +104.0274 27.216174 +105.0326 11.353033 +106.0072 3.18818 +107.8949 1.55521 +108.0247 13.763608 +109.0332 3.265941 +117.0338 29.471229 +117.0674 1.788491 +118.0421 2.799378 +119.0496 100 +119.0739 3.343701 +119.1003 2.099533 +119.1514 1.788491 +121.0286 12.208398 +124.5474 4.121306 +129.0372 6.765163 +130.0392 2.410575 +131.0505 10.497667 +132.0209 83.048212 +132.048 3.888025 +132.0765 1.788491 +133.0276 9.020218 +133.9978 1.788491 +145.0276 42.768274 +145.0598 1.866252 +146.0374 16.718507 +146.0516 1.55521 +147.0436 23.950233 +147.056 2.721617 +150.1976 1.866252 +158.0376 4.354588 +160.0166 33.359253 +160.0602 2.255054 +173.0239 5.054432 +174.0312 13.99689 +175.0411 2.410575 + +# SampleName = 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C10H13N5O4S/c11-7-4-8(13-2-12-7)15(10(20)14-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,14,20)(H2,11,12,13) +# InChIKey = QILZVYQRHGBEAR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04889600000979044 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0615 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000011001010010110000001001010111111100111110011110010001100110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +102.0434 2.537594 +104.502 2.631579 +121.1239 2.349624 +150.0391 4.229323 +165.0158 2.161654 +166.018 7.612782 +166.0317 4.323308 +178.0212 4.323308 +180.0327 3.101504 +190.0182 6.860902 +208.0334 17.105263 +222.0511 5.357143 +231.3237 2.255639 +248.1902 2.255639 +260.1893 3.101504 +297.735 2.443609 +298.0603 100 + +# SampleName = 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3 +# InChIKey = AVNJCDRLZOVEDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06984800000964242 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.1667 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110110011110011110110001000110101011001110011100011101011110111010111011011111111111000000000000000000000000000 +136.0621 0.987692 +164.0927 1.078863 +164.1018 0.440663 +192.1239 100 +192.161 3.099833 +192.1839 1.200425 +192.2074 0.881325 +192.2524 0.942106 +192.5182 0.395077 +192.5736 0.334296 +192.6205 0.334296 +192.7598 0.303905 +207.0548 0.547029 +208.0591 0.349491 +314.2343 0.334296 +323.1036 1.291597 +324.1 1.519526 +324.1658 61.844704 + +# SampleName = 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3 +# InChIKey = AVNJCDRLZOVEDM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06984800000964242 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.1667 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110110011110011110110001000110101011001110011100011101011110111010111011011111111111000000000000000000000000000 +136.06 1.715492 +164.0933 4.169966 +192.1237 100 +192.1621 1.438374 +192.1886 0.712589 +192.2094 0.77857 +192.2507 0.950119 +324.1657 2.731591 + +# SampleName = 7-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 +# InChIKey = PTXIWVJSAQPKEY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9947 1.429889 +116.0273 0.576568 +137.0222 0.484317 +226.0603 4.312731 +254.0552 0.738007 +254.0638 1.26845 +269.0799 100 +269.1287 3.736162 +269.1594 1.083948 +269.1885 0.876384 +269.2306 0.991697 +269.6118 0.622694 + +# SampleName = 2'-O-Methylcytidine +# InChI = InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16) +# InChIKey = RFCQJGFZUQFYRF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005420000036338024 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0939 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011011011111000000100110100001011110001100011100011110110010101111011111110111000000000000000000000000000 +108.034 44.885177 +123.0373 4.384134 +123.0562 100 +131.8833 8.977035 +140.534 5.219207 +204.5231 6.471816 +213.0823 8.350731 +255.2364 41.127349 +256.0925 30.688935 + +# SampleName = 2'-O-Methylcytidine +# InChI = InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16) +# InChIKey = RFCQJGFZUQFYRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05342000002883651 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1085 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011011011111000000100110100001011110001100011100011110110010101111011111110111000000000000000000000000000 +101.0583 0.962399 +112.0507 100 +112.0827 2.607431 +112.099 0.346911 +112.1167 0.212623 +112.1277 0.179051 +112.1488 1.247762 +112.1549 0.16786 +112.1877 0.302149 +112.225 0.179051 +112.243 0.190242 +112.2591 0.111907 +112.2725 0.195837 +112.3152 0.184646 +112.3429 0.128693 +112.3504 0.173456 +112.4052 0.16786 +112.4946 0.268577 +112.5435 0.128693 +112.6217 0.145479 +112.7124 0.139884 +112.7266 0.15667 +112.877 0.139884 +112.9163 0.123098 +112.9625 0.111907 +115.0374 0.139884 +129.052 0.229409 +147.0666 0.341316 + +# SampleName = 5,7-Dimethoxy-4-methylcoumarin +# InChI = InChI=1S/C12H12O4/c1-7-4-11(13)16-10-6-8(14-2)5-9(15-3)12(7)10/h4-6H,1-3H3 +# InChIKey = WFSKVHPOKPQJSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513600001767372 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0809 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010001000011010001000000110000000001001100000000010011011110011010100101101111000000000000000000000000000 +103.054 1.665243 +105.068 7.002562 +105.0841 1.110162 +107.0487 0.939368 +107.0828 0.939368 +109.0631 1.75064 +115.0539 3.54398 +116.0625 1.793339 +117.0666 2.092229 +119.0507 3.202391 +120.0557 1.366354 +121.0237 1.622545 +121.0635 3.842869 +123.0797 1.964133 +125.0535 0.982067 +127.0159 0.853971 +130.0182 2.220325 +131.0496 1.579846 +132.0615 2.134927 +133.0628 10.845431 +133.0796 1.110162 +134.0724 1.921435 +135.0456 4.056362 +135.0838 2.476516 +137.0594 17.122118 +137.0937 2.903501 +145.0675 3.373185 +146.0725 8.112724 +147.0397 3.672075 +147.0516 1.152861 +148.0511 2.220325 +149.0588 2.860803 +149.0924 2.134927 +150.0664 3.928266 +151.0731 3.54398 +153.0556 3.800171 +159.0472 0.89667 +161.0557 4.782237 +162.0657 5.550811 +162.082 1.280956 +163.0377 14.560205 +163.0723 1.366354 +164.0529 0.853971 +165.0589 1.238258 +165.0905 12.425278 +175.0802 1.409052 +176.0464 6.746371 +177.0547 20.87959 +177.0897 8.753202 +178.062 30.444065 +178.0907 1.537148 +178.1153 1.152861 +178.3462 0.853971 +179.069 6.063194 +193.0837 2.860803 +205.0465 4.739539 +206.0557 78.693424 +206.1042 2.263023 +206.1625 0.939368 +206.2471 1.110162 +221.0798 100 +221.1185 3.373185 +221.1417 2.220325 +221.2164 1.067464 +221.6086 1.537148 +959.8981 1.067464 + +# SampleName = 2',6-Dihydroxyflavanone +# InChI = InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 +# InChIKey = JMSUEPQZGKBECJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +105.0405 0.637255 +107.0129 0.980392 +108.0218 30.710784 +108.0518 0.661765 +108.1186 0.637255 +109.028 12.769608 +117.0335 8.848039 +117.0408 0.539216 +117.0644 0.686275 +119.0502 100 +119.0822 3.357843 +119.1 1.887255 +119.1146 0.588235 +119.1314 0.612745 +119.151 1.348039 +119.1823 0.588235 +119.574 0.637255 +119.7151 0.539216 +119.7305 0.539216 +121.0306 1.25 +133.0299 1.22549 +149.026 2.034314 +160.0122 2.647059 +160.0223 0.759804 +161.0231 3.284314 +195.0409 0.588235 +209.053 1.740196 + +# SampleName = Histidylserine +# InChI = InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17) +# InChIKey = KRBMQYPTDYSENE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02892800000608986 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0942 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001011110111000011110011000000010000111100001011111001000010000011110101010101101111111011011000000000000000000000000000 +104.0353 16.577896 +105.0347 1.864181 +108.0585 5.725699 +122.3952 1.930759 +136.0516 6.458056 +136.0881 3.661784 +138.0669 2.52996 +149.0807 1.531292 +149.0898 1.59787 +150.0646 2.130493 +154.0631 25.765646 +160.6453 1.59787 +167.0928 14.713715 +179.0943 14.980027 +193.0765 1.930759 +197.1094 7.523302 +211.0834 100 +211.1001 1.59787 +211.1196 4.727031 +211.1529 1.398136 +211.2175 1.664447 +241.093 91.344874 + +# SampleName = 2',6-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H +# InChIKey = YCGXYGWBHFKQHY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +101.0397 0.469419 +105.0342 0.552257 +107.0147 5.425928 +108.0206 4.928897 +109.0265 0.427999 +116.0244 0.62129 +116.9927 0.345161 +117.0346 100 +117.065 3.382576 +117.086 0.855999 +117.1019 0.497032 +117.1352 1.504901 +117.2082 0.372774 +117.2423 0.455612 +117.2835 0.317548 +117.3288 0.372774 +117.4282 0.414193 +117.4839 0.289935 +117.9216 0.317548 +132.7053 0.358967 +133.0288 2.844125 +135.0031 0.289935 +141.0312 0.331354 +143.0523 0.717935 +147.0102 0.883612 +151.0577 0.62129 +155.0513 0.538451 +157.0643 0.400387 +159.0452 0.303742 +160.0144 0.400387 +161.0228 0.469419 +167.0472 1.076902 +168.068 0.38658 +169.0633 2.070965 +177.02 0.510838 +179.0537 0.441806 +180.0545 0.980257 +181.0648 0.427999 +182.0406 0.57987 +183.0456 0.676515 +195.0426 0.994063 +195.0619 0.345161 +196.0519 0.497032 +197.051 0.786967 +197.0608 0.358967 +207.0497 0.566064 +208.0505 0.731741 +211.0429 0.38658 +223.0324 0.690322 +223.0432 1.339224 +224.0397 0.994063 +224.052 0.524644 +225.0513 0.276129 +235.0337 0.552257 +253.0499 0.345161 + +# SampleName = 7-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 +# InChIKey = PTXIWVJSAQPKEY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +108.021 1.748808 +109.03 2.782194 +115.0541 1.748808 +116.0241 4.531002 +137.0231 47.058824 +158.0732 4.133545 +159.0391 2.782194 +169.0631 2.305246 +170.0716 3.17965 +187.0397 2.305246 +197.0586 6.041335 +225.0531 13.195548 +225.0705 1.828299 +226.0623 100 +226.1017 5.166932 +226.1245 1.90779 +254.0528 1.748808 + +# SampleName = 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone +# InChI = InChI=1S/C14H11ClO4/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2 +# InChIKey = POUZLUJYBWGJJO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010512000017115497 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0273 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001010100000000000100010000110000000000011100011010000110011110001010110101001111000000000000000000000000000 +107.0146 0.626853 +121.0281 0.090357 +123.0151 0.112946 +125.0231 1.569956 +125.0495 0.070592 +125.7549 0.135536 +137.0309 0.062121 +144.8214 0.081886 +149.0208 0.197656 +151.004 4.212904 +151.02 0.192009 +151.0431 0.129888 +151.0607 0.104476 +151.2566 0.056473 +151.482 0.08471 +151.5364 0.064944 +152.0106 0.076239 +166.2399 0.149654 +167.8723 0.160949 +173.0137 0.090357 +187.0333 0.144007 +191.0242 0.448962 +193.0042 0.25413 +197.0747 0.062121 +205.0292 0.098828 +205.0437 0.234364 +206.8363 0.081886 +215.0259 0.096005 +217.0027 0.166596 +217.0241 0.08471 +231.0239 0.172243 +233.0364 5.26613 +233.077 0.237188 +233.1027 0.144007 +233.1296 0.076239 +233.3321 0.062121 +234.4463 0.070592 +235.3847 0.096005 +236.3224 0.064944 +258.7829 0.101652 +259.0152 0.324721 +261.003 0.062121 +274.7394 0.073415 +275.6082 0.067768 +275.7413 0.073415 +276.6048 0.081886 +276.8973 0.16942 +276.9593 0.062121 +277.0263 100 + +# SampleName = N-alpha-(tert-Butoxycarbonyl)-L-histidine +# InChI = InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16) +# InChIKey = AYMLQYFMYHISQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03002400001150818 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1146 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000011000000011011110010000001100011000000010100011100001011111001000010000010111101010111110111111111011000000000000000000000000000 +108.054 1.241987 +109.0397 4.00641 +136.0542 3.926282 +137.0343 10.897436 +158.7564 1.602564 +164.421 1.121795 +166.6137 1.963141 +180.0417 100 +180.0806 3.485577 +180.106 1.402244 +180.131 1.121795 +180.1659 1.282051 +180.2399 1.161859 +251.0969 1.121795 +254.1105 2.524038 + +# SampleName = 7-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 +# InChIKey = PTXIWVJSAQPKEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0663 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +135.0074 0.574401 +135.0146 0.62859 +145.9525 0.249268 +167.0459 0.650266 +167.0731 0.390159 +173.9444 0.444348 +195.0411 3.186301 +195.0731 0.314295 +196.0484 0.335971 +224.0459 23.171128 +224.0927 0.888696 +224.1324 0.270944 +224.1855 0.281782 +224.2353 0.238431 +224.3312 0.314295 +224.565 0.292619 +225.6597 0.260106 +226.4104 0.574401 +251.9629 0.390159 +252.042 100 +252.0901 0.769481 +252.1471 1.322207 +252.1862 1.127127 +252.2708 0.552726 +252.3219 0.411835 +252.3604 0.444348 +252.4209 0.498537 +252.457 0.411835 +252.5266 0.249268 +252.5714 0.260106 +252.6046 0.487699 +252.6903 0.292619 +252.7363 0.455186 +252.7823 0.227593 +252.9205 0.346808 +252.9534 0.335971 +253.057 0.498537 +253.122 0.249268 +253.2036 0.281782 +253.2963 0.335971 +253.4631 0.260106 +253.7802 0.292619 +255.6434 0.260106 +267.0662 86.50699 + +# SampleName = Histidylserine +# InChI = InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17) +# InChIKey = KRBMQYPTDYSENE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02892800000608986 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0942 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001011110111000011110011000000010000111100001011111001000010000011110101010101101111111011011000000000000000000000000000 +104.0353 18.234443 +105.0313 20.115774 +108.058 52.243126 +109.0371 4.63097 +109.0467 3.473227 +110.0747 4.196816 +115.0495 3.762663 +120.0552 3.907381 +125.0382 3.473227 +134.0719 12.011577 +135.3298 4.052098 +136.0534 41.099855 +136.0876 23.154848 +149.0852 8.393632 +150.0658 44.573082 +153.0791 3.328509 +154.062 32.127352 +167.0929 100 +167.1329 3.183792 +167.1501 4.775687 +179.0911 11.143271 +180.077 6.367583 +193.0747 7.23589 +197.098 4.63097 +211.0843 48.914616 +223.086 3.473227 + +# SampleName = 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone +# InChI = InChI=1S/C14H11ClO4/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2 +# InChIKey = POUZLUJYBWGJJO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010512000017115497 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0273 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001010100000000000100010000110000000000011100011010000110011110001010110101001111000000000000000000000000000 +107.0136 100 +107.0443 3.611738 +107.0655 1.676878 +107.1114 1.773621 +107.2146 0.741696 +116.5051 0.741696 +124.0184 4.675911 +125.018 33.956788 +125.0462 2.06385 +125.185 0.709449 +134.9957 0.96743 +148.0098 1.289906 +149.0163 14.833925 +151.001 49.822638 +151.0295 0.773944 +151.0385 2.773299 +151.1195 0.741696 +151.211 0.709449 +151.4252 0.644953 +151.5023 1.257659 +153.0344 1.289906 +161.0188 1.676878 +167.0322 1.031925 +167.0464 1.064173 +173.0149 1.999355 +177.0153 0.677201 +181.0352 0.806192 +185.0142 0.709449 +187.0224 0.741696 +189.0141 2.386327 +190.0139 0.96743 +191.0289 9.287327 +191.0554 0.870687 +193.0074 2.644308 +195.0481 2.547565 +198.3986 0.902935 +206.5613 2.515318 +207.0251 1.322154 +215.024 4.127701 +217.0114 1.257659 +218.015 1.805869 +222.0316 1.644631 +231.0126 1.709126 +233.0419 1.193163 +258.0082 0.96743 + +# SampleName = 5,7-Dimethoxyflavanone +# InChI = InChI=1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3 +# InChIKey = IAFBOKYTDSDNHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06500799997866125 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1122 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010010011110011010110101101111000000000000000000000000000 +103.0522 1.565629 +103.0575 0.746405 +110.0385 0.50974 +131.0474 8.24686 +138.0295 1.947934 +166.0271 2.421263 +179.0642 0.382305 +181.0484 100 +181.0877 3.204078 +181.1121 0.892044 +181.1378 0.673585 +181.1723 1.256144 +181.469 0.58256 +182.0432 0.50974 +243.104 1.074094 +285.1094 8.610959 + +# SampleName = Dichlorobenzimidazole Riboside, DRB (5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole) +# InChI = InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2 +# InChIKey = XHSQDZXAVJRBMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.036223999984486 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0101 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010010000001001010100110101011110011100010101010110100001001110011100011110011110111010101011011111011111000000000000000000000000000 +148.9883 0.64187 +184.9668 100 +185.0049 3.982883 +185.0287 1.201448 +185.0445 0.394997 +185.0578 0.64187 +185.0933 1.250823 +185.1459 0.510204 +185.1948 0.493746 +185.2245 0.444371 +185.2903 0.526662 +185.3237 0.608953 +185.3701 0.460829 +185.5132 0.378539 +185.5644 0.345622 +185.6012 0.477288 +185.7234 0.559579 +228.3104 0.378539 +234.976 0.938117 +317.0024 1.020408 + +# SampleName = 2',6-Dihydroxyflavanone +# InChI = InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 +# InChIKey = JMSUEPQZGKBECJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +107.0143 1.587141 +108.0213 4.488476 +109.0293 100 +109.0613 2.810352 +109.0771 0.353821 +109.098 0.525677 +109.1271 1.566923 +109.1932 0.24262 +109.2303 0.515568 +109.255 0.232511 +109.263 0.24262 +109.287 0.202184 +109.3283 0.333603 +109.3395 0.222402 +109.3474 0.222402 +109.3947 0.24262 +109.4139 0.262839 +109.4855 0.323494 +109.7241 0.222402 +109.8417 0.202184 +109.9387 0.232511 +110.0344 0.353821 +117.036 1.031136 +119.0502 6.510311 +119.0731 0.222402 +133.0329 0.283057 +134.9893 0.37404 +135.0086 2.901334 +135.0307 0.222402 +137.0221 0.677315 +145.0275 2.133037 +145.0373 0.576223 +149.0208 1.031136 +160.0085 0.404367 +160.0192 0.222402 +161.0231 14.223615 +161.0561 0.323494 +161.0718 0.222402 +161.1428 0.212293 +193.0652 0.252729 +196.0449 0.232511 +196.0598 0.283057 +209.0609 0.525677 +211.079 2.496967 +237.0554 1.819652 +255.0644 39.850384 + +# SampleName = 5-Methoxyflavanone +# InChI = InChI=1S/C16H14O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3 +# InChIKey = YLLFUILNISGLHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010000011110001010110101101111000000000000000000000000000 +103.0538 8.917197 +108.0204 100 +108.051 1.83121 +121.0284 7.245223 +123.0411 5.493631 +136.015 78.025478 +136.0392 2.070064 +136.05 2.070064 +151.0384 69.187898 +151.0675 4.140127 +165.0673 1.990446 +239.061 2.070064 + +# SampleName = 3-[(4-methylphenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-[(4-methylphenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien -6-one +# InChI = InChI=1S/C18H20N2O3S/c1-13-5-7-16(8-6-13)24(22,23)19-10-14-9-15(12-19)17-3-2-4-18(21)20(17)11-14/h2-8,14-15H,9-12H2,1H3 +# InChIKey = IEMDPPNEUUFQGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06050000007462586 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1268 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000011000000000001000001000100111100101100000101100011000110100010100011111001100010100001001110100110100000111000111110101001111011111111000000000000000000000000000 +104.9942 0.172429 +109.0513 0.258643 +146.0581 0.819036 +147.0682 1.138029 +155.0102 0.525907 +189.096 0.206914 +190.1068 0.310372 +198.0582 0.387964 +345.1266 100 + +# SampleName = 5-Bromo-2'-deoxyuridine +# InChI = InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16) +# InChIKey = WOVKYSAHUYNSMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05755199998702665 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.9778 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001100000010001000010000000001001111010110101011110001111000010110111100001011110001111011110011110110010101011111111010111000000000000000000000000000 +107.2803 10.327456 +113.8269 6.297229 +141.0141 13.350126 +152.0351 17.884131 +175.7203 7.808564 +179.5981 5.793451 +188.9297 7.304786 +201.983 8.312343 +214.9382 14.105793 +284.665 5.793451 +304.9785 100 + +# SampleName = 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3 +# InChIKey = AVNJCDRLZOVEDM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02184800001714393 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.1521 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110110011110011110110001000110101011001110011100011101011110111010111011011111111111000000000000000000000000000 +162.0788 2.8125 +174.7289 1.197917 +190.1093 100 +190.1486 4.947917 +190.1708 1.197917 +190.2065 1.354167 +190.2374 1.041667 +252.8291 1.09375 +288.0221 1.458333 +298.8745 1.458333 + +# SampleName = Dichlorobenzimidazole Riboside, DRB (5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole) +# InChI = InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2 +# InChIKey = XHSQDZXAVJRBMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.036223999984486 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0101 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010010000001001010100110101011110011100010101010110100001001110011100011110011110111010101011011111011111000000000000000000000000000 +113.0124 1.09671 +148.9909 22.607178 +149.0308 1.171486 +149.9962 1.66999 +160.8637 0.52343 +180.4915 0.498504 +184.9673 100 +184.9988 0.598205 +185.0093 4.037886 +185.0577 0.922233 +185.0935 1.296112 +185.117 0.598205 +185.1941 0.648056 +185.2396 0.498504 +185.5347 1.071785 +185.6884 0.548355 +209.1849 0.548355 +244.7819 0.548355 +298.0765 0.797607 +305.659 0.598205 + +# SampleName = 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile +# InChI = InChI=1S/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3 +# InChIKey = FMDMLXZPCLVWSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162799998790433 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1234 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000001000000000000000000100010000110010001000011110001000001110110100011001101000000011000111111111011111111111111000000000000000000000000000 +161.0605 2.117691 +175.0754 3.57946 +177.0621 0.393553 +178.0813 0.393553 +178.089 0.524738 +189.0512 1.161919 +191.0739 0.693403 +194.9591 1.143178 +204.1028 2.455022 +231.1143 0.524738 +232.0965 100 +232.1418 3.448276 +232.1665 0.862069 +232.2035 0.637181 +232.2375 0.824588 +232.3502 0.412294 +273.123 19.227886 + +# SampleName = 6-Fluoro-DL-tryptophan +# InChI = InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) +# InChIKey = YMEXGEAJNZRQEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0681880000001911 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0878 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000010000000001000000011001001100011000010011010001100000000111011000010010010100101000101100111111011111000000000000000000000000000 +109.0452 2.428999 +133.0497 1.382661 +135.048 0.784753 +136.0558 12.219731 +145.0068 1.121076 +148.0539 1.083707 +150.0697 5.455904 +160.054 1.756353 +162.0705 11.360239 +164.0501 88.938714 +164.0808 1.569507 +164.0879 1.083707 +164.1171 1.195815 +164.1673 1.083707 +177.0809 11.32287 +178.0637 1.233184 +188.0508 4.035874 +206.0604 100 +206.1013 2.466368 +206.1228 0.822123 +206.1937 0.822123 +207.0626 0.859492 +223.0147 1.008969 + +# SampleName = 3(4'-Chlorophenyl)-4,6-dimethylcoumarin +# InChI = InChI=1S/C17H13ClO2/c1-10-3-8-15-14(9-10)11(2)16(17(19)20-15)12-4-6-13(18)7-5-12/h3-9H,1-2H3 +# InChIKey = RGNMXSPMIDBLKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01666399998612178 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0677 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001000000000011010101010000110000000001010100000010010000011100011010100101101111000000000000000000000000000 +137.0137 0.825634 +137.0229 0.393159 +149.0153 0.66837 +178.0697 0.923924 +179.0853 0.589739 +193.103 0.471791 +194.1037 0.786318 +206.1074 0.550423 +221.0961 1.140161 +222.1062 2.673481 +229.0788 1.454688 +242.0467 0.570081 +283.0495 0.76666 +284.0582 0.570081 +285.0672 100 + +# SampleName = 2',6-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H +# InChIKey = YCGXYGWBHFKQHY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.0506 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +101.038 0.25605 +105.033 0.313868 +107.014 15.908152 +107.0444 0.446023 +107.0642 0.181713 +107.1114 0.27257 +108.0218 5.162303 +108.0528 0.27257 +109.0293 0.289089 +117.0348 26.150161 +117.0588 0.330387 +117.0659 0.487321 +117.0732 0.247791 +117.0896 0.305608 +117.1328 0.371686 +117.2282 0.165194 +117.3416 0.239531 +120.0289 0.239531 +133.0284 3.815974 +135.009 15.296936 +135.0339 0.346907 +135.0592 0.404725 +145.0239 0.553399 +145.0312 0.627736 +147.0064 0.421244 +152.0626 0.346907 +153.0684 0.52862 +153.0762 0.718593 +155.0468 0.26431 +160.0151 1.643677 +161.0203 1.247212 +165.0691 0.743372 +167.0511 0.206492 +169.0641 1.346329 +175.001 0.280829 +177.0179 0.999422 +179.048 0.503841 +180.0528 0.52862 +180.0637 1.139836 +180.3878 0.239531 +181.0496 0.379945 +181.0652 4.096804 +181.0967 0.297349 +181.1137 0.181713 +183.044 1.329809 +191.043 0.181713 +195.0576 0.181713 +196.0501 0.5121 +197.0603 5.525729 +197.104 0.206492 +198.0343 0.78467 +199.0383 0.239531 +207.0382 0.247791 +207.0511 0.355166 +208.0521 2.34575 +209.0601 15.429091 +209.1022 0.5121 +209.1232 0.396465 +209.1543 0.173453 +209.1958 0.223011 +210.0362 0.883786 +211.0394 3.072603 +211.0754 0.239531 +223.0355 0.412984 +224.0468 2.056661 +225.0571 10.688032 +225.1034 0.553399 +228.4485 0.189973 +233.1528 0.181713 +234.546 0.181713 +235.0408 4.352854 +235.0744 0.25605 +238.0973 0.239531 +251.0286 1.082019 +252.0398 1.379367 +253.0503 100 + +# SampleName = Dichlorobenzimidazole Riboside, DRB (5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole) +# InChI = InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2 +# InChIKey = XHSQDZXAVJRBMX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.036223999984486 +# MSLevel = MS2 +# IonizedPrecursorMass = 317.0101 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010010000001001010100110101011110011100010101010110100001001110011100011110011110111010101011011111011111000000000000000000000000000 +148.9889 0.974224 +184.9666 100 +185.0069 4.20134 +185.0324 0.811853 +185.0545 0.466816 +185.092 0.99452 +227.2279 0.568297 + +# SampleName = 6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside +# InChI = InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 +# InChIKey = VJPARTQOILTISJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06836000000021158 +# MSLevel = MS2 +# IonizedPrecursorMass = 543.1709 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011010001000100110000001001001100011000111111011110011011110101101111000000000000000000000000000 +109.0262 9.02965 +111.0466 4.245283 +127.0387 8.221024 +129.0549 5.660377 +139.0356 1.752022 +145.0458 2.493261 +147.0627 4.649596 +169.0462 5.458221 +169.0558 2.021563 +187.059 12.466307 +187.1056 1.617251 +193.049 100 +193.0828 1.684636 +193.0949 1.886792 +205.0692 54.177898 +205.0933 2.358491 +205.1102 1.752022 +297.1058 1.48248 +315.1032 2.897574 +397.1125 1.48248 + +# SampleName = 5,7-Dimethoxyflavanone +# InChI = InChI=1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3 +# InChIKey = IAFBOKYTDSDNHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06500799997866125 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1122 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010010011110011010110101101111000000000000000000000000000 +103.0541 43.996902 +105.0329 2.633617 +107.0526 1.626646 +108.0211 3.950426 +109.0301 4.802479 +110.0361 21.843532 +111.0426 3.098373 +119.0421 1.549187 +122.0337 2.633617 +123.0071 4.337723 +123.0447 3.795507 +125.0606 4.105345 +125.0669 1.936483 +131.0478 6.506584 +136.0182 3.563129 +137.0193 3.950426 +137.0284 1.859024 +138.0307 57.552285 +138.0629 2.168861 +149.0247 2.013943 +151.0378 3.795507 +166.0252 34.624322 +166.0606 1.626646 +181.0486 100 +193.0518 2.168861 + +# SampleName = Histidinol +# InChI = InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9) +# InChIKey = ZQISRDCJNBUVMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012028000014652207 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0975 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110111000001100011000000010000101100000001110001000010000011100101000101101011110011011000000000000000000000000000 +107.0607 45.687646 +124.0869 100 +125.072 45.454545 + +# SampleName = Haploperozide +# InChI = InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 +# InChIKey = LLQBCHODNVGKSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02424399997380533 +# MSLevel = MS2 +# IonizedPrecursorMass = 647.2182 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011010001000100110000001001001100011000011111011110011011110101101111000000000000000000000000000 +133.0266 2.436441 +178.0287 4.34322 +193.0485 100 +193.0884 4.131356 + +# SampleName = 3(2'-Chlorophenyl)-7-ethoxycoumarin +# InChI = InChI=1S/C17H13ClO3/c1-2-20-12-8-7-11-9-14(17(19)21-16(11)10-12)13-5-3-4-6-15(13)18/h3-10H,2H2,1H3 +# InChIKey = GIFPGRLKDGPYAR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002043999984380207 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0626 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001010000000011010101010100111000000001011100000010011000011110001011110101101111000000000000000000000000000 +181.0686 1.365854 +217.0408 3.804878 +265.0871 2.585366 +266.0857 1.365854 +273.0298 10.195122 +301.0613 100 + +# SampleName = 4',7-DIMETHOXYFLAVONOL +# InChI = InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 +# InChIKey = IFHXSMSQHPVVSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +256.0694 11.5 +284.0679 11 +299.0908 100 + +# SampleName = 4',7-DIMETHOXYFLAVONOL +# InChI = InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 +# InChIKey = IFHXSMSQHPVVSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +178.9787 14.509804 +299.0881 100 + +# SampleName = Haploperoside C +# InChI = InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 +# InChIKey = FCIZPHNZRNLUJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03304400007664299 +# MSLevel = MS2 +# IonizedPrecursorMass = 501.1603 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011010001000100110000001001001100011000011110011110011011110101101111000000000000000000000000000 +193.0486 100 +193.0827 2.04461 +193.0932 1.858736 + +# SampleName = 6-Bromo-3'-methylflavone +# InChI = InChI=1S/C16H11BrO2/c1-10-3-2-4-11(7-10)16-9-14(18)13-8-12(17)5-6-15(13)19-16/h2-9H,1H3 +# InChIKey = VNLPVWHRKKWDQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017692000028546317 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0015 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000001000010000000000000100000000001010000000011010001010000110000000000010100000010010000011100001010100101101111000000000000000000000000000 +208.0879 3.28 +315.0006 100 +315.0641 2.56 + +# SampleName = 6-Bromo-3'-methylflavone +# InChI = InChI=1S/C16H11BrO2/c1-10-3-2-4-11(7-10)16-9-14(18)13-8-12(17)5-6-15(13)19-16/h2-9H,1H3 +# InChIKey = VNLPVWHRKKWDQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017692000028546317 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0015 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000001000010000000000000100000000001010000000011010001010000110000000000010100000010010000011100001010100101101111000000000000000000000000000 +198.9362 3.470716 +208.0887 10.303688 +221.0583 5.422993 +236.0821 3.579176 +315.0006 100 + +# SampleName = Haploperozide +# InChI = InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 +# InChIKey = LLQBCHODNVGKSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02424399997380533 +# MSLevel = MS2 +# IonizedPrecursorMass = 647.2182 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011010001000100110000001001001100011000011111011110011011110101101111000000000000000000000000000 +129.0544 7.311321 +147.0625 3.183962 +193.0489 100 +193.0927 2.830189 +239.0906 2.59434 +257.1078 2.358491 +293.1219 4.834906 +355.1005 13.561321 +501.1549 7.665094 +647.2261 2.358491 + +# SampleName = 6-Fluoro-DL-tryptophan +# InChI = InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) +# InChIKey = YMEXGEAJNZRQEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0681880000001911 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0878 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000010000000001000000011001001100011000010011010001100000000111011000010010010100101000101100111111011111000000000000000000000000000 +108.0416 1.107143 +109.043 6.75 +115.0532 5.892857 +123.0628 0.714286 +130.0644 0.857143 +133.0436 5.785714 +135.0472 1.642857 +135.0564 2.071429 +136.055 76.928571 +136.0905 2.464286 +142.0667 2.892857 +145.0053 0.75 +148.0547 4.357143 +150.0709 12.928571 +160.0559 8.678571 +161.0628 6.392857 +162.0375 1.285714 +162.0702 18.535714 +164.0501 100 +164.0822 4.107143 +164.102 1.928571 +164.14 0.857143 +164.1685 0.964286 +177.0815 7.321429 +178.0687 1.142857 +188.0493 7.214286 +206.0613 4.25 + +# SampleName = 6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside +# InChI = InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 +# InChIKey = VJPARTQOILTISJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06836000000021158 +# MSLevel = MS2 +# IonizedPrecursorMass = 543.1709 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011010001000100110000001001001100011000111111011110011011110101101111000000000000000000000000000 +109.0277 17.456734 +111.0456 5.492852 +127.0379 18.284424 +129.049 1.805869 +129.06 1.805869 +139.0408 2.48307 +145.0472 6.320542 +169.0474 6.471031 +187.0621 9.480813 +193.0494 100 +193.0877 3.762227 +205.071 23.17532 + +# SampleName = 3(4'-Chlorophenyl)-4,6-dimethylcoumarin +# InChI = InChI=1S/C17H13ClO2/c1-10-3-8-15-14(9-10)11(2)16(17(19)20-15)12-4-6-13(18)7-5-12/h3-9H,1-2H3 +# InChIKey = RGNMXSPMIDBLKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01666399998612178 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0677 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001000000000011010101010000110000000001010100000010010000011100011010100101101111000000000000000000000000000 +101.0376 17.30038 +102.0465 34.220532 +103.0581 4.372624 +105.0693 6.273764 +111.001 13.117871 +115.0534 20.912548 +116.0605 12.737643 +117.0705 22.053232 +121.065 6.273764 +125.0134 23.764259 +127.0564 5.513308 +128.0615 5.513308 +130.0406 16.34981 +131.0471 3.802281 +137.0154 37.8327 +138.9979 8.174905 +145.0629 30.608365 +149.0168 15.39924 +152.0664 8.174905 +165.0679 12.737643 +166.0758 3.992395 +177.0649 6.463878 +178.076 73.38403 +179.0847 100 +180.0903 3.802281 +189.0686 18.250951 +190.0781 18.250951 +191.0838 43.91635 +192.0938 7.034221 +193.0987 18.631179 +194.1062 8.555133 +199.0334 4.372624 +202.0794 4.18251 +203.0867 17.110266 +205.1015 9.505703 +206.076 4.18251 +207.0793 65.39924 +221.0953 68.250951 +222.1032 26.045627 +225.038 5.703422 +226.0531 6.463878 +241.0388 26.425856 +242.0487 22.813688 +249.0865 6.844106 + +# SampleName = N-Allyladenosine +# InChI = InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) +# InChIKey = WTYYPLSFICPDGL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02197599991404786 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1208 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000100010000000000000011001000010010000001001110110110100011110011111110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +133.0375 15.450399 +134.0426 1.653364 +137.3507 1.368301 +147.0681 1.710376 +174.078 100 +174.1004 2.394527 +174.1136 4.561003 +174.1444 2.052452 +264.1615 1.197263 +306.1189 2.109464 + +# SampleName = 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C10H13N5O4S/c11-7-4-8(13-2-12-7)15(10(20)14-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,14,20)(H2,11,12,13) +# InChIKey = QILZVYQRHGBEAR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -8.960000172919536E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.0761 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000011001010010110000001001010111111100111110011110010001100110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +151.0062 4.27673 +168.0332 100 +168.0716 4.528302 + +# SampleName = 6-Fluoro-DL-tryptophan +# InChI = InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) +# InChIKey = YMEXGEAJNZRQEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020188000007692608 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0732 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000010000000001000000011001001100011000010011010001100000000111011000010010010100101000101100111111011111000000000000000000000000000 +134.0416 37.923923 +134.0791 1.44363 +134.1152 0.48121 +134.1484 0.527039 +144.6846 0.710357 +146.0406 2.062328 +147.0458 1.993584 +148.0558 3.116407 +150.0686 0.939505 +160.0565 17.91934 +160.0954 1.214482 +177.0824 39.046746 +177.1204 1.993584 +177.1492 0.664528 +177.2095 0.664528 +177.5299 0.504125 +184.8658 0.641613 +191.0387 1.054079 +193.8803 0.549954 +204.045 3.620532 +221.0719 100 + +# SampleName = 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile +# InChI = InChI=1S/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3 +# InChIKey = FMDMLXZPCLVWSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162799998790433 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1234 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000001000000000000000000100010000110010001000011110001000001110110100011001101000000011000111111111011111111111111000000000000000000000000000 +102.0454 1.703704 +105.066 0.851852 +108.0416 2.259259 +121.061 0.888889 +133.0577 0.740741 +133.0649 1 +133.0713 0.777778 +135.079 0.777778 +144.0809 0.851852 +145.0646 4.185185 +147.0814 5.037037 +150.0944 1.111111 +161.0587 12.814815 +163.0783 0.888889 +173.0584 6.037037 +173.0764 1.111111 +175.0747 27.814815 +176.0709 2.111111 +177.0542 5.407407 +178.0853 4.37037 +188.1062 1.111111 +189.0539 8.222222 +189.0753 2.814815 +190.0747 1.481481 +190.089 2.851852 +191.0695 5.703704 +203.0707 1.555556 +204.101 23.518519 +204.1395 1.407407 +217.0723 0.777778 +232.0962 100 +232.1335 5.62963 +232.1599 1.555556 +232.2357 1 +245.1265 1.185185 +273.1259 0.925926 + +# SampleName = Histidinol +# InChI = InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9) +# InChIKey = ZQISRDCJNBUVMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0829 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110111000001100011000000010000101100000001110001000010000011100101000101101011110011011000000000000000000000000000 +105.0459 7.404815 +108.0572 0.293953 +121.0392 0.475924 +122.0712 0.68589 +122.0817 0.517917 +122.4072 0.37794 +123.0549 9.504479 +123.0911 0.447928 +138.0667 28.541433 +138.1027 1.217805 +138.1318 0.573908 +138.1484 0.727884 +138.1894 0.433931 +139.0291 0.307951 +139.1089 0.489922 +140.0823 100 + +# SampleName = 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C10H13N5O4S/c11-7-4-8(13-2-12-7)15(10(20)14-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,14,20)(H2,11,12,13) +# InChIKey = QILZVYQRHGBEAR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04889600000979044 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0615 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000011001010010110000001001010111111100111110011110010001100110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +137.9993 5.59322 +146.0495 15.254237 +165.014 6.949153 +166.0187 100 +174.0398 4.915254 +180.034 20.169492 +183.031 6.949153 +208.029 77.457627 +208.0697 4.237288 +209.3716 6.271186 +211.0643 9.661017 +230.6569 5.423729 +235.2616 5.59322 +286.2153 4.237288 +298.064 33.050847 + +# SampleName = 6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside +# InChI = InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 +# InChIKey = VJPARTQOILTISJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06836000000021158 +# MSLevel = MS2 +# IonizedPrecursorMass = 543.1709 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011010001000100110000001001001100011000111111011110011011110101101111000000000000000000000000000 +109.0266 12.348993 +127.0407 9.395973 +133.03 6.577181 +139.0377 2.95302 +145.0492 3.221477 +178.0263 4.832215 +193.0491 100 + +# SampleName = 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3 +# InChIKey = AVNJCDRLZOVEDM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02184800001714393 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.1521 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110110011110011110110001000110101011001110011100011101011110111010111011011111111111000000000000000000000000000 +123.8514 0.954861 +158.7865 1.519097 +162.078 4.774306 +190.1095 100 +190.1488 3.255208 +190.1794 1.605903 + +# SampleName = 3-[(4-methylphenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-[(4-methylphenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien -6-one +# InChI = InChI=1S/C18H20N2O3S/c1-13-5-7-16(8-6-13)24(22,23)19-10-14-9-15(12-19)17-3-2-4-18(21)20(17)11-14/h2-8,14-15H,9-12H2,1H3 +# InChIKey = IEMDPPNEUUFQGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06050000007462586 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1268 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000010000011000000000001000001000100111100101100000101100011000110100010100011111001100010100001001110100110100000111000111110101001111011111111000000000000000000000000000 +109.052 21.945137 +109.0797 1.246883 +110.0575 1.995012 +117.0578 2.057357 +118.0575 1.371571 +118.0674 1.932668 +122.056 1.309227 +131.0668 1.371571 +131.0761 2.618454 +133.0536 2.743142 +134.06 21.38404 +146.0594 100 +146.0916 3.990025 +146.11 2.057357 +147.0675 52.182045 +147.1034 2.244389 +148.0724 6.047382 +148.077 2.86783 +155.0163 29.36409 +159.0669 4.177057 +160.0742 7.481297 +161.0804 1.371571 +189.1001 2.057357 +198.0598 3.740648 +345.1255 9.289277 + +# SampleName = 6-Fluoro-DL-tryptophan +# InChI = InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) +# InChIKey = YMEXGEAJNZRQEH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0681880000001911 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0878 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000010000000001000000011001001100011000010011010001100000000111011000010010010100101000101100111111011111000000000000000000000000000 +101.0383 5.345912 +103.0536 4.402516 +107.0304 5.09434 +108.0372 6.855346 +109.0447 100 +109.0736 3.144654 +111.0496 1.383648 +115.0543 17.106918 +116.0498 7.044025 +123.0597 1.509434 +126.0289 1.761006 +128.0532 1.446541 +130.0617 3.773585 +133.0439 42.641509 +133.0766 1.949686 +134.0376 3.899371 +134.0444 4.716981 +135.0483 37.54717 +135.0823 1.949686 +136.0549 40.503145 +140.0502 4.402516 +146.0431 2.138365 +148.0548 8.113208 +150.0698 4.654088 +158.0425 2.578616 +160.0575 11.383648 +161.0626 13.144654 + +# SampleName = Vitexin-2"-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3 +# InChIKey = LYGPBZVKGHHTIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06836000000021158 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.1709 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.0674 2.761341 +283.0602 5.029586 +295.0578 3.254438 +313.072 20.216963 +337.0711 4.142012 +367.0831 5.719921 +379.0737 4.536489 +397.0888 15.285996 +397.1254 2.366864 +415.1033 28.500986 +433.112 100 +433.1472 3.451677 +433.2039 2.071006 +579.1675 24.063116 + +# SampleName = 5,7-Dimethoxy-4-methylcoumarin +# InChI = InChI=1S/C12H12O4/c1-7-4-11(13)16-10-6-8(14-2)5-9(15-3)12(7)10/h4-6H,1-3H3 +# InChIKey = WFSKVHPOKPQJSU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513600001767372 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0809 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000000000100000000000010001000011010001000000110000000001001100000000010011011110011010100101101111000000000000000000000000000 +102.0443 4.472272 +103.0537 35.062612 +104.0633 6.261181 +105.0705 12.701252 +107.0496 24.150268 +109.0643 8.050089 +115.0546 11.270125 +116.0611 8.22898 +117.0362 7.334526 +118.0361 4.293381 +118.0426 4.293381 +119.0504 5.366726 +120.0591 4.11449 +121.0648 18.42576 +125.0581 5.187835 +131.0404 5.903399 +131.0475 10.912343 +132.0588 5.008945 +135.0432 41.860465 +135.0741 3.935599 +137.0584 5.008945 +147.0456 20.035778 +148.0533 11.449016 +149.0222 3.577818 +149.0604 25.223614 +159.041 5.724508 +163.038 100 +176.0523 4.830054 +177.0538 21.288014 +178.0629 19.141324 +205.0492 14.847943 +206.0558 6.976744 + +# SampleName = 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3 +# InChIKey = AVNJCDRLZOVEDM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02184800001714393 +# MSLevel = MS2 +# IonizedPrecursorMass = 322.1521 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110110011110011110110001000110101011001110011100011101011110111010111011011111111111000000000000000000000000000 +133.0378 10.965795 +134.0453 17.303823 +142.9417 2.112676 +146.0448 7.847082 +159.5636 2.816901 +162.0778 100 +162.1191 5.130785 +190.1093 72.837022 +190.1419 3.822938 + +# SampleName = 2',6-Dihydroxyflavanone +# InChI = InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 +# InChIKey = JMSUEPQZGKBECJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.0809 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +137.0227 100 +163.0343 8.721805 +176.9831 4.81203 +176.9896 4.511278 +178.9849 8.270677 +215.0692 5.112782 +239.0681 13.984962 +257.0786 6.315789 + +# SampleName = N-alpha-(tert-Butoxycarbonyl)-L-histidine +# InChI = InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16) +# InChIKey = AYMLQYFMYHISQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017976000037833728 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1292 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000011000000011011110010000001100011000000010100011100001011111001000010000010111101010111110111111111011000000000000000000000000000 +110.0707 34.90252 +110.0976 1.188778 +156.0758 100 +156.1093 1.854494 +156.1196 1.664289 +156.1923 1.378982 +200.0655 18.830243 + +# SampleName = 6-Bromo-3'-methylflavone +# InChI = InChI=1S/C16H11BrO2/c1-10-3-2-4-11(7-10)16-9-14(18)13-8-12(17)5-6-15(13)19-16/h2-9H,1H3 +# InChIKey = VNLPVWHRKKWDQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.017692000028546317 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0015 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000000001000010000000000000100000000001010000000011010001010000110000000000010100000010010000011100001010100101101111000000000000000000000000000 +115.0555 61.702128 +116.0619 22.87234 +117.0682 31.382979 +120.019 61.170213 +142.9482 34.042553 +143.0478 30.319149 +154.9501 67.021277 +165.0704 51.06383 +170.9424 25.531915 +179.0861 20.744681 +193.0629 15.425532 +198.9378 30.319149 +208.0886 100 +221.0616 74.468085 +235.0754 51.595745 +236.0818 26.595745 +315.0024 30.319149 + +# SampleName = Justicidin B +# InChI = InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 +# InChIKey = RTDRYYULUYRTAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03576800003202152 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.1020 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001000000000010000000001001000010001000100110000001001011100000000011010011110011011110101101111000000000000000000000000000 +275.072 1.549296 +289.0777 1.643192 +291.1006 3.755869 +303.0637 3.521127 +307.0895 1.126761 +321.1102 6.056338 +335.0913 4.647887 +364.0918 1.408451 +365.1014 100 + +# SampleName = 3(4'-Chlorophenyl)-4,6-dimethylcoumarin +# InChI = InChI=1S/C17H13ClO2/c1-10-3-8-15-14(9-10)11(2)16(17(19)20-15)12-4-6-13(18)7-5-12/h3-9H,1-2H3 +# InChIKey = RGNMXSPMIDBLKW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01666399998612178 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0677 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001000000000011010101010000110000000001010100000010010000011100011010100101101111000000000000000000000000000 +115.0506 1.165254 +117.0682 2.913136 +125.0128 1.377119 +137.0147 8.898305 +145.064 1.694915 +149.0139 3.177966 +165.0177 1.059322 +165.0663 1.641949 +178.0759 3.707627 +179.0862 4.34322 +191.0787 1.483051 +191.0887 3.283898 +192.0936 1.112288 +193.0986 7.574153 +194.1093 9.957627 +205.0966 2.012712 +206.1087 5.667373 +207.0773 1.112288 +221.0969 5.720339 +222.1037 27.383475 +222.1534 1.21822 +226.0522 3.442797 +229.0765 12.076271 +242.0518 3.654661 +249.0868 2.542373 +255.0516 1.112288 +257.0727 4.608051 +283.0535 1.059322 +285.067 100 + +# SampleName = haploside D +# InChI = InChI=1S/C30H34O18/c1-9-18(34)22(38)25(41)29(44-9)48-28-23(39)19(35)16(8-43-10(2)31)46-30(28)45-15-7-13(33)17-21(37)24(40)26(47-27(17)20(15)36)11-4-5-12(32)14(6-11)42-3/h4-7,9,16,18-19,22-23,25,28-30,32-36,38-41H,8H2,1-3H3 +# InChIKey = LLPAOCBYQCXXKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009751999982654525 +# MSLevel = MS2 +# IonizedPrecursorMass = 683.1818 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110010001001011100011000111111011110011011110101101111000000000000000000000000000 +103.0401 4.104478 +127.0405 3.233831 +145.0488 2.487562 +147.0561 2.860697 +187.059 3.482587 +205.0706 5.845771 +255.0872 2.61194 +315.108 2.985075 +333.0583 46.268657 +333.0863 4.104478 +333.1109 3.358209 +537.1201 16.169154 +537.1702 2.61194 +683.1804 100 + +# SampleName = 5'-Iodo-5'-deoxyadenosine +# InChI = InChI=1S/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14) +# InChIKey = FUWWLIOFNXNKQR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03675600004271473 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.0058 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000001000000000010000000000000001001000010010000001001010110011100011110011110010001010010100001001110011100011111011100111010101111011111011111000000000000000000000000000 +136.0613 100 +136.098 3.31702 +136.1156 1.576944 +136.1666 1.25068 +378.0055 27.895595 +378.048 1.468189 +378.0718 1.196302 + +# SampleName = Trifolirhizin +# InChI = InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 +# InChIKey = VGSYCWGXBYZLLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027095999996618048 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.1286 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000011001000000001000001000000000110000011100001010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +285.0747 100 +285.114 3.689567 +447.1282 5.852417 + +# SampleName = Histidylserine +# InChI = InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17) +# InChIKey = KRBMQYPTDYSENE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019072000014830337 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.1088 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001011110111000011110011000000010000111100001011111001000010000011110101010101101111111011011000000000000000000000000000 +110.0714 100 +110.1041 1.979421 +110.1206 1.395187 +110.141 0.776073 +110.1686 1.918382 +110.2086 0.200558 +110.2441 0.209278 +110.2701 0.226718 +110.2948 0.191838 +110.3706 0.209278 +110.3859 0.261597 +110.4079 0.217998 +110.4477 0.191838 +110.4738 0.183118 +110.5868 0.191838 +110.616 0.183118 +116.0283 0.226718 +138.066 2.790373 +152.0776 1.124869 +156.0764 8.35368 +156.112 0.383676 +164.0824 0.331357 +166.0637 0.383676 +167.089 0.531915 +179.0918 1.499826 +180.0752 0.322637 +195.086 0.906871 +197.1058 1.543425 +207.0895 0.810952 +208.0705 0.619114 +225.0973 21.355075 +225.1477 0.680153 +225.1706 0.374956 +225.1936 0.183118 +225.2348 0.270317 +226.0811 0.209278 +243.1079 12.678758 +243.1503 0.627834 +243.1789 0.279037 +243.2545 0.200558 + +# SampleName = 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone +# InChI = InChI=1S/C14H11ClO4/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2 +# InChIKey = POUZLUJYBWGJJO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03748799997538299 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.0419 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001010100000000000100010000110000000000011100011010000110011110001010110101001111000000000000000000000000000 +125.0141 22.564103 +153.0074 10.769231 +167.0293 16.923077 +191.02 22.051282 +195.0192 50.769231 +233.0348 36.923077 +237.0409 13.333333 +261.0355 17.435897 +279.04 100 + +# SampleName = 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +# InChI = InChI=1S/C10H13N5O4S/c11-7-4-8(13-2-12-7)15(10(20)14-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,14,20)(H2,11,12,13) +# InChIKey = QILZVYQRHGBEAR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04889600000979044 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0615 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000010000011001010010110000001001010111111100111110011110010001100110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +119.036 16.315789 +134.0466 16.842105 +134.9194 37.894737 +139.005 63.684211 +144.8001 37.368421 +146.0465 47.894737 +147.0551 47.894737 +149.098 16.315789 +151.0048 13.157895 +153.0246 10.526316 +153.4263 12.105263 +165.0117 75.263158 +166.0219 86.315789 +171.9271 14.736842 +178.0164 22.105263 +179.0223 21.578947 +180.0368 100 +208.0317 30 +222.0325 15.263158 +242.427 28.421053 +272.4784 11.052632 +428.0075 21.578947 +432.7158 12.631579 +535.9505 13.157895 +541.6736 11.052632 +563.4826 32.631579 +630.3476 18.947368 +667.6826 23.684211 +685.4387 22.631579 +750.2866 25.263158 +982.4646 17.894737 +983.346 20 +989.2351 15.263158 + +# SampleName = 2',3'-Dideoxyadenosine +# InChI = InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13) +# InChIKey = WVXRAFOPTSTNLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -6.559999690125551E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1142 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110111100001110001110010001000111100001101110011011011101011100101001101111011111011111000000000000000000000000000 +101.0567 1.397038 +119.0442 0.614697 +136.0614 100 +136.095 2.514669 +136.1189 0.894104 +136.1385 0.698519 +136.1684 1.229394 + +# SampleName = 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile +# InChI = InChI=1S/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3 +# InChIKey = FMDMLXZPCLVWSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000061437575 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1088 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000001000000000000000000100010000110010001000011110001000001110110100011001101000000011000111111111011111111111111000000000000000000000000000 +118.0472 1.984469 +123.0389 3.019845 +132.0215 7.679034 +133.0337 4.141501 +146.0364 29.07679 +147.044 51.682485 +147.0796 2.415876 +150.0079 2.761001 +150.031 3.278689 +159.0461 2.933563 +160.0445 5.867127 +161.0256 2.415876 +174.033 1.725626 +175.0359 18.636756 +175.0627 18.636756 +188.0352 75.582399 +188.0702 3.796376 +188.7448 1.984469 +189.056 4.74547 +190.0783 3.106126 +190.0874 11.130285 +198.0607 2.588438 +202.053 2.070751 +203.0569 100 +203.0986 4.314064 +203.1171 1.984469 +203.2452 2.502157 +216.0658 3.796376 +218.0832 27.351165 +218.1062 3.537532 +252.3574 3.623814 +263.8025 2.329594 +268.879 3.882657 + +# SampleName = Limocitrin +# InChI = InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 +# InChIKey = IBXCKSUZOFKGSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05659200002128273 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.0762 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +301.0299 13.529412 +332.0521 91.764706 +347.0746 100 + +# SampleName = N-Allyladenosine +# InChI = InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) +# InChIKey = WTYYPLSFICPDGL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02197599991404786 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.1208 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000100010000000000000011001000010010000001001110110110100011110011111110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +106.0288 13.081395 +107.8135 1.962209 +117.0209 1.598837 +119.0347 2.107558 +132.0317 5.668605 +132.0412 2.107558 +132.0523 1.598837 +133.0385 100 +133.0716 3.197674 +134.0473 1.526163 +147.0665 5.886628 +158.044 2.034884 +169.5972 2.034884 +174.0767 24.200581 +630.8589 1.671512 +700.591 1.962209 + +# SampleName = 6-Fluoro-DL-tryptophan +# InChI = InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) +# InChIKey = YMEXGEAJNZRQEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020188000007692608 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0732 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000010000000001000000011001001100011000010011010001100000000111011000010010010100101000101100111111011111000000000000000000000000000 +114.0333 9.553479 +117.8653 2.076843 +128.0573 2.803738 +129.8889 2.284528 +134.0404 100 +140.0525 2.180685 +146.0438 4.465213 +148.0562 6.645898 +158.0452 2.180685 +160.0524 6.23053 + +# SampleName = Genistein -7-O-Glc-Xyl, Acetate +# InChI = InChI=1S/C42H44O22/c1-18(43)55-27-11-9-26(10-12-27)29-15-52-30-13-28(14-31(56-19(2)44)34(30)35(29)51)63-42-40(62-25(8)50)38(60-23(6)48)36(58-21(4)46)33(64-42)17-54-41-39(61-24(7)49)37(59-22(5)47)32(16-53-41)57-20(3)45/h9-15,32-33,36-42H,16-17H2,1-8H3 +# InChIKey = PWNURKDPPRSGQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.51999936660286E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 901.2397 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001001100110000001001011110001000111011011110011011110101101111000000000000000000000000000 +139.0382 100 +157.048 44.568245 +199.0596 68.10585 +199.0908 4.038997 +229.0621 4.456825 +259.0804 35.933148 +313.0713 13.509749 +355.0805 3.62117 +571.1433 4.178273 +601.1465 3.342618 +859.2326 11.977716 + +# SampleName = Histidinol +# InChI = InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9) +# InChIKey = ZQISRDCJNBUVMM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03597200000626799 +# MSLevel = MS2 +# IonizedPrecursorMass = 140.0829 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110111000001100011000000010000101100000001110001000010000011100101000101101011110011011000000000000000000000000000 +105.0468 87.371134 +105.0774 5.412371 +107.0485 2.835052 +108.0349 12.242268 +109.0369 3.865979 +110.0749 6.572165 +121.0408 13.015464 +122.0712 3.221649 +123.0544 31.185567 +138.0664 100 +138.0797 3.221649 +138.0926 3.608247 +140.0829 57.216495 + +# SampleName = Chrysoeriol +# InChI = InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 +# InChIKey = SCZVLDHREVKTSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035896000042612286 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0707 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +258.0485 2.339776 +286.0518 6.002035 +301.0699 100 + +# SampleName = Pectolinarin +# InChI = InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3 +# InChIKey = DUXQKCCELUKXOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.053611999987879244 +# MSLevel = MS2 +# IonizedPrecursorMass = 623.1971 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +300.062 34.817453 +300.1108 1.929356 +315.0854 100 +315.1336 3.918077 +315.2568 0.771742 +315.4272 0.62333 +315.4677 0.771742 +316.087 1.009202 + +# SampleName = Pectolinarin +# InChI = InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3 +# InChIKey = DUXQKCCELUKXOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.053611999987879244 +# MSLevel = MS2 +# IonizedPrecursorMass = 623.1971 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +300.0578 2.019002 +315.0849 100 +315.1382 3.68171 +315.1628 1.840855 +315.1952 1.484561 +477.1383 97.149644 +477.2057 2.315914 +477.2387 1.365796 +477.2885 1.306413 +478.1394 1.662708 +623.1956 46.912114 + +# SampleName = Trifolirhizin +# InChI = InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 +# InChIKey = VGSYCWGXBYZLLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02090400005272386 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1140 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000011001000000001000001000000000110000011100001010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +147.6319 4.186047 +283.0614 100 +283.1065 6.162791 +325.0624 2.55814 +325.0789 7.906977 + +# SampleName = Thermopsoside, crotonoyl +# InChI = InChI=1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+ +# InChIKey = OAZSPRBLFZZMMR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0022719999606124475 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.1497 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +301.0698 100 +301.1225 2.459792 +531.1477 34.437086 + +# SampleName = Chrysoeriol +# InChI = InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 +# InChIKey = SCZVLDHREVKTSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012103999949886202 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0561 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +104.0309 4.302326 +107.0125 30.930233 +108.0202 2.790698 +108.0261 3.488372 +122.0029 5.930233 +124.0139 7.325581 +125.0272 3.023256 +132.0316 4.651163 +132.8259 3.837209 +133.0253 18.023256 +134.0361 8.372093 +135.0072 3.837209 +145.0228 2.44186 +148.0075 4.767442 +148.0235 3.953488 +149.9921 5.697674 +150.2055 2.325581 +151.0035 33.953488 +152.0063 7.44186 +154.035 3.837209 +155.0554 4.069767 +156.0587 5.348837 +158.0361 13.604651 +159.7458 4.069767 +160.0582 2.790698 +172.011 4.069767 +172.0602 4.069767 +174.0415 3.139535 +183.04 18.604651 +184.054 4.883721 +186.0229 4.418605 +186.346 3.023256 +187.0378 12.674419 +188.044 5 +192.7781 3.139535 +199.0388 13.604651 +200.0416 16.27907 +211.0424 24.418605 +212.0456 4.651163 +213.0121 4.767442 +227.0322 46.27907 +227.063 6.976744 +228.0472 4.651163 +228.5806 2.674419 +239.0357 6.27907 +243.0366 2.906977 +243.4838 3.255814 +255.0274 29.186047 +255.0456 4.186047 +256.0385 100 +256.0816 3.953488 +256.1112 3.837209 +283.0223 10.581395 +284.0322 76.046512 +284.0705 3.255814 +284.0908 4.534884 +284.122 2.55814 + +# SampleName = 5-Methoxyflavanone +# InChI = InChI=1S/C16H14O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3 +# InChIKey = YLLFUILNISGLHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02969200002667094 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.1016 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010000011110001010110101101111000000000000000000000000000 +108.0246 0.654622 +131.0481 0.995025 +136.0141 1.623462 +151.0384 100 +151.0754 2.670856 +151.098 0.602252 +151.1526 1.125949 +176.9883 14.349306 +237.0887 0.602252 +255.1008 49.253731 +255.1442 1.728201 + +# SampleName = 3',6-Dimethylflavone +# InChI = InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 +# InChIKey = JAFAHOKDGKCLNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0443119999999908 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1067 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000110000000000010100000000010000011100011010100101101111000000000000000000000000000 +103.0528 22 +107.0454 23 +115.0549 69 +135.0446 47 +143.0496 100 +165.0667 54 +191.0898 20 + +# SampleName = Trifolirhizin +# InChI = InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 +# InChIKey = VGSYCWGXBYZLLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02090400005272386 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1140 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000011001000000001000001000000000110000011100001010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +103.9395 5.645161 +195.0437 7.459677 +258.7282 6.25 +267.0233 9.475806 +268.0369 100 +268.0544 4.435484 +283.0595 44.758065 +283.1053 4.233871 +303.3191 6.25 + +# SampleName = Rubone +# InChI = InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3 +# InChIKey = VHCQVGQULWFQTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07095600000184277 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1439 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +107.0503 7.99305 +110.0363 5.38662 +111.0466 2.432667 +121.0246 3.649001 +123.0405 2.085143 +125.0572 2.606429 +135.0418 3.56212 +136.0471 2.258905 +137.0206 3.388358 +138.031 10.512598 +151.0381 4.43093 +151.0753 2.780191 +163.0398 9.122502 +166.0255 18.679409 +178.0621 9.730669 +181.0487 100 +181.0831 2.432667 +181.0911 2.432667 +191.0335 13.987837 +191.0436 2.172024 +206.0558 8.166811 + +# SampleName = Orobole 7-O-Glucoside, Acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 +# InChIKey = WSMQBJMPWPNLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009751999868967687 +# MSLevel = MS2 +# IonizedPrecursorMass = 743.1818 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +109.0272 35.642317 +139.038 3.148615 +169.0485 64.105793 +211.0626 11.586902 +271.0832 16.876574 +329.0676 30.730479 +331.1012 28.967254 +371.0749 59.823678 +371.1348 3.778338 +413.0804 16.120907 +413.0929 3.148615 +701.1721 100 +743.1778 7.43073 + +# SampleName = haploside D +# InChI = InChI=1S/C30H34O18/c1-9-18(34)22(38)25(41)29(44-9)48-28-23(39)19(35)16(8-43-10(2)31)46-30(28)45-15-7-13(33)17-21(37)24(40)26(47-27(17)20(15)36)11-4-5-12(32)14(6-11)42-3/h4-7,9,16,18-19,22-23,25,28-30,32-36,38-41H,8H2,1-3H3 +# InChIKey = LLPAOCBYQCXXKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009751999982654525 +# MSLevel = MS2 +# IonizedPrecursorMass = 683.1818 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110010001001011100011000111111011110011011110101101111000000000000000000000000000 +109.0258 2.82638 +301.0322 3.230148 +318.0356 6.056528 +333.059 100 + +# SampleName = Orobole 7-O-Glucoside, Acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 +# InChIKey = WSMQBJMPWPNLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009751999868967687 +# MSLevel = MS2 +# IonizedPrecursorMass = 743.1818 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +109.0274 71.201814 +127.0362 4.988662 +139.0415 4.988662 +169.0483 52.834467 +211.0619 5.328798 +329.0655 100 +329.1208 3.968254 +331.0991 6.689342 +371.077 43.310658 +371.112 4.081633 +371.152 2.947846 +701.1828 3.174603 + +# SampleName = Justicidin B +# InChI = InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 +# InChIKey = RTDRYYULUYRTAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03576800003202152 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.1020 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001000000000010000000001001000010001000100110000001001011100000000011010011110011011110101101111000000000000000000000000000 +246.0631 5.16129 +260.0837 10.967742 +262.09 4.301075 +263.1014 12.258065 +275.0671 13.548387 +276.075 9.677419 +289.0885 13.548387 +291.1002 29.032258 +293.1184 4.946237 +303.0663 35.053763 +307.0922 18.709677 +317.085 4.946237 +319.0987 7.956989 +321.1118 53.978495 +333.074 10.752688 +335.0902 43.44086 +347.0987 9.677419 +365.1016 100 + +# SampleName = 11-alpha-Acetoxyprogesterone +# InChI = InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3 +# InChIKey = IWRPVTXREVYBHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0644959999931416 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.2374 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100001001111001000100011010111011010110101100111000000000000000000000000000 +121.0635 69.318182 +133.0987 55.681818 +145.1055 26.136364 +155.0831 31.818182 +157.0954 30.681818 +159.1117 37.5 +161.1334 22.727273 +171.1165 29.545455 +173.1277 28.409091 +175.1049 38.636364 +177.1306 30.681818 +197.1287 27.272727 +211.1431 52.272727 +213.1603 27.272727 +235.1432 23.863636 +239.1426 25 +253.1954 63.636364 +269.1846 23.863636 +277.1922 32.954545 +277.2129 22.727273 +285.1851 28.409091 +295.2032 100 +313.2117 100 + +# SampleName = Chrysoeriol +# InChI = InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 +# InChIKey = SCZVLDHREVKTSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035896000042612286 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0707 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +258.0521 26.654412 +286.0466 61.397059 +301.0697 100 + +# SampleName = 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin +# InChI = InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3 +# InChIKey = MOBDZHABRVPJCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06500799997866125 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1122 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000000000000011010001000100111000000001011100000000011110011110011011110101101111000000000000000000000000000 +103.0515 16.50165 +107.0488 37.623762 +119.0483 100 +131.0472 22.772277 +141.0679 11.551155 +147.0428 31.023102 +147.0769 8.580858 +148.0495 8.250825 +152.06 21.452145 +153.0708 12.211221 +165.0685 16.50165 +167.0853 7.920792 +169.0648 15.841584 +170.0715 6.930693 +177.0692 11.881188 +179.086 10.891089 +181.0635 19.141914 +182.0729 16.50165 +184.0878 13.861386 +195.0776 29.042904 +197.0593 32.673267 +198.0685 17.491749 +210.0642 11.221122 +212.0851 7.260726 +213.0908 12.211221 +226.0606 27.392739 +269.0783 7.260726 + +# SampleName = 5,7-Dimethoxyflavanone +# InChI = InChI=1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3 +# InChIKey = IAFBOKYTDSDNHV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06500799997866125 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.1122 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010010011110011010110101101111000000000000000000000000000 +131.0512 4.568953 +152.0394 0.335336 +166.0232 0.377253 +179.0672 0.335336 +181.0484 41.344139 +181.0882 1.606818 +181.1089 0.558893 +181.1693 0.349308 +181.2176 0.335336 +181.2521 0.307391 +243.0978 2.081878 +253.0847 0.279447 +285.1109 100 +285.159 4.024032 +285.2023 1.01998 +285.2234 0.558893 +285.2379 0.293419 +285.2673 0.978063 +285.2905 0.586838 +285.4203 0.377253 +285.4623 0.684644 +285.5108 0.349308 +285.5352 0.293419 +285.6254 0.572866 +285.7168 0.461087 +285.762 0.433142 +285.9779 0.489032 + +# SampleName = Haploperozide +# InChI = InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 +# InChIKey = LLQBCHODNVGKSF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02424399997380533 +# MSLevel = MS2 +# IonizedPrecursorMass = 647.2182 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011010001000100110000001001001100011000011111011110011011110101101111000000000000000000000000000 +129.0542 5.076741 +193.0494 100 +193.085 6.729634 +355.1006 4.132231 + +# SampleName = 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile +# InChI = InChI=1S/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3 +# InChIKey = FMDMLXZPCLVWSQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03162799998790433 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.1234 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000001000000000000000000100010000110010001000011110001000001110110100011001101000000011000111111111011111111111111000000000000000000000000000 +102.0468 91.304348 +103.0538 26.902174 +105.0686 30.706522 +107.0473 24.728261 +109.0685 6.521739 +115.0533 49.184783 +116.0623 15.48913 +117.0661 7.880435 +117.0708 10.054348 +118.0403 48.097826 +121.065 72.282609 +127.0559 18.75 +128.0578 8.152174 +130.0373 8.423913 +130.0429 15.48913 +131.0474 13.315217 +132.0529 8.695652 +132.059 25.815217 +133.0641 63.043478 +133.0874 5.434783 +135.0803 30.163043 +144.0578 16.304348 +144.0786 14.673913 +145.0638 67.119565 +146.0371 25.543478 +146.0605 8.152174 +147.0489 7.880435 +147.0798 26.358696 +148.0535 8.967391 +148.0699 7.065217 +150.0934 25.815217 +160.0507 22.01087 +160.0746 12.5 +161.059 100 +161.0876 11.141304 +162.0506 11.956522 +162.0638 5.978261 +162.0889 10.326087 +163.0747 24.184783 +172.0771 10.597826 +173.0576 19.836957 +173.0821 7.880435 +174.0556 14.945652 +175.0755 65.76087 +176.112 5.706522 +177.0527 14.130435 +178.0871 15.217391 +189.0748 29.076087 +204.1018 23.913043 + +# SampleName = Chrysoeriol +# InChI = InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 +# InChIKey = SCZVLDHREVKTSH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.035896000042612286 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0707 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +153.0174 22.418136 +229.0478 31.989924 +257.0394 17.128463 +258.0523 100 +286.0423 21.410579 + +# SampleName = Thermopsoside, crotonoyl +# InChI = InChI=1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+ +# InChIKey = OAZSPRBLFZZMMR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0022719999606124475 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.1497 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +286.0469 3.703704 +301.0698 100 + +# SampleName = Orobole 7-O-Glucoside, Acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 +# InChIKey = WSMQBJMPWPNLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 801.1878 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +143.9857 6.284153 +182.9365 7.923497 +216.9924 8.469945 +217.0051 14.20765 +218.8604 9.016393 +273.2466 6.284153 +285.0508 6.010929 +327.0538 8.469945 +369.0121 8.469945 +369.0579 100 +369.0923 19.125683 +382.0872 10.382514 +411.0652 8.469945 +416.4109 8.196721 +435.0655 10.382514 +553.6004 6.010929 +600.7423 6.010929 +657.1479 39.89071 +672.5047 6.284153 + +# SampleName = Demethoxycentaureidin 7-O-rutinoside +# InChI = InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-18-21(33)24(36)26(38)29(45-18)44-17-8-16-19(22(34)27(17)40-3)13(31)7-14(43-16)11-4-5-12(30)15(6-11)39-2/h4-8,10,18,20-21,23-26,28-30,32-38H,9H2,1-3H3 +# InChIKey = PYPKJBUJNZMSTH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009008000006360817 +# MSLevel = MS2 +# IonizedPrecursorMass = 637.1774 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +149.7328 0.704698 +299.0211 0.939597 +314.0362 1.208054 +317.1057 1.14094 +329.063 18.557047 +329.1208 1.308725 +330.0647 0.90604 +554.9711 0.939597 +636.951 0.704698 +637.1739 100 + +# SampleName = Genistein -7-O-Glc-Xyl, Acetate +# InChI = InChI=1S/C42H44O22/c1-18(43)55-27-11-9-26(10-12-27)29-15-52-30-13-28(14-31(56-19(2)44)34(30)35(29)51)63-42-40(62-25(8)50)38(60-23(6)48)36(58-21(4)46)33(64-42)17-54-41-39(61-24(7)49)37(59-22(5)47)32(16-53-41)57-20(3)45/h9-15,32-33,36-42H,16-17H2,1-8H3 +# InChIKey = PWNURKDPPRSGQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 959.2457 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001001100110000001001011110001000111011011110011011110101101111000000000000000000000000000 +141.013 4.841402 +199.6828 5.509182 +269.246 7.345576 +298.9918 3.338898 +311.0546 100 +311.1228 4.841402 +353.0735 15.025042 +461.8622 4.507513 +612.4601 4.841402 +713.1534 5.175292 +755.1627 3.672788 +755.19 11.853088 +771.1978 5.342237 +813.2477 5.676127 +815.2352 3.672788 +857.2108 8.51419 +870.2913 3.505843 + +# SampleName = 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin +# InChI = InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3 +# InChIKey = MOBDZHABRVPJCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06500799997866125 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1122 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000000000000011010001000100111000000001011100000000011110011110011011110101101111000000000000000000000000000 +119.0471 1.539409 +213.0904 1.662562 +241.1218 1.416256 +269.0806 2.093596 +297.112 100 + +# SampleName = haploside D +# InChI = InChI=1S/C30H34O18/c1-9-18(34)22(38)25(41)29(44-9)48-28-23(39)19(35)16(8-43-10(2)31)46-30(28)45-15-7-13(33)17-21(37)24(40)26(47-27(17)20(15)36)11-4-5-12(32)14(6-11)42-3/h4-7,9,16,18-19,22-23,25,28-30,32-36,38-41H,8H2,1-3H3 +# InChIKey = LLPAOCBYQCXXKS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009751999982654525 +# MSLevel = MS2 +# IonizedPrecursorMass = 683.1818 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110010001001011100011000111111011110011011110101101111000000000000000000000000000 +103.0363 3.11804 +109.0252 3.229399 +127.0376 4.454343 +129.0501 8.685969 +187.0554 2.33853 +205.0741 3.563474 +237.0721 2.672606 +333.0597 100 +333.1178 3.786192 +537.1277 9.020045 +683.1855 8.908686 + +# SampleName = Liquiritin +# InChI = InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2 +# InChIKey = DEMKZLAVQYISIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04171599999835962 +# MSLevel = MS2 +# IonizedPrecursorMass = 419.1337 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +137.0216 11.358025 +257.0803 100 +257.1175 7.407407 + +# SampleName = 2',6-Dihydroxyflavanone +# InChI = InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 +# InChIKey = JMSUEPQZGKBECJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +107.0141 12.890697 +107.0402 0.462364 +108.0218 22.822267 +108.0521 0.369891 +108.1198 0.388385 +109.0295 100 +109.0649 1.867949 +109.081 0.721287 +109.098 1.128167 +109.127 1.183651 +109.1588 0.388385 +109.2257 0.40688 +109.2679 0.388385 +109.2756 0.369891 +109.4357 0.591825 +109.5461 0.554836 +110.7705 0.665804 +117.0339 10.467912 +117.0587 0.665804 +119.0504 45.052709 +119.0826 1.42408 +119.1507 0.61032 +121.0219 0.554836 +133.0279 0.573331 +135.0082 9.302756 +135.0465 0.388385 +137.0243 1.072684 +145.0294 1.738487 +149.0236 8.211578 +149.0599 0.517847 +161.0243 20.343999 +161.0446 0.536342 +161.0536 0.684298 +193.0614 1.350102 +196.0567 0.980211 +205.6641 0.499353 +209.0479 0.388385 +209.0617 2.126873 +211.0704 0.702793 +211.0842 0.61032 +213.0571 0.665804 +219.0395 0.480858 +219.0535 0.40688 +237.054 5.030516 +255.0569 0.906233 +255.0744 0.887738 +255.2328 3.680414 + +# SampleName = 3-[(4-methylphenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-[(4-methylphenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien -6-one +# InChI = InChI=1S/C18H20N2O3S/c1-13-5-7-16(8-6-13)24(22,23)19-10-14-9-15(12-19)17-3-2-4-18(21)20(17)11-14/h2-8,14-15H,9-12H2,1H3 +# InChIKey = IEMDPPNEUUFQGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06050000007462586 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1268 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000010000011000000000001000001000100111100101100000101100011000110100010100011111001100010100001001110100110100000111000111110101001111011111111000000000000000000000000000 +104.9925 0.483871 +109.0513 1.843318 +110.0612 0.322581 +134.0613 1.129032 +146.0598 2.419355 +147.0668 10.391705 +147.0874 0.241935 +147.1038 0.426267 +148.0722 0.357143 +155.0155 6.036866 +155.0509 0.288018 +159.0632 0.230415 +160.0735 1.059908 +163.0981 0.449309 +189.1004 1.071429 +190.1098 1.589862 +198.0569 4.52765 +345.1261 100 + +# SampleName = N-Allyladenosine +# InChI = InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) +# InChIKey = WTYYPLSFICPDGL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06997599996338977 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.1354 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000100010000000000000011001000010010000001001110110110100011110011111110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +135.0503 0.418673 +149.0812 1.067616 +159.0648 0.523341 +176.0924 100 +176.13 3.642453 +176.1514 0.732677 +176.2161 0.92108 +308.1327 0.439606 + +# SampleName = 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile +# InChI = InChI=1S/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3 +# InChIKey = FMDMLXZPCLVWSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000061437575 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1088 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000001000000000000000000100010000110010001000011110001000001110110100011001101000000011000111111111011111111111111000000000000000000000000000 +104.0235 5.290102 +105.0326 4.43686 +118.0395 4.095563 +129.7288 11.774744 +132.0198 100 +133.0286 48.805461 +133.0595 3.754266 +145.0314 10.921502 +146.0359 17.406143 +147.044 37.713311 +160.038 49.146758 +161.0231 39.931741 +161.0326 4.095563 +170.4859 4.607509 +175.0682 5.631399 +186.0237 7.167235 +188.0331 76.62116 +198.5694 3.754266 +201.0477 4.778157 +202.0467 15.870307 + +# SampleName = 11-alpha-Acetoxyprogesterone +# InChI = InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3 +# InChIKey = IWRPVTXREVYBHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0644959999931416 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.2374 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100001001111001000100011010111011010110101100111000000000000000000000000000 +109.0661 5.233645 +147.0785 5.607477 +159.1195 3.738318 +161.0931 4.11215 +171.1147 5.607477 +173.0977 3.925234 +173.1326 6.168224 +213.1261 4.299065 +217.1547 5.233645 +221.1334 5.794393 +229.1601 5.233645 +231.1807 3.925234 +239.1426 7.663551 +253.1922 16.074766 +267.1803 5.981308 +269.1908 5.607477 +271.2021 11.028037 +277.1887 11.588785 +285.1812 4.299065 +295.2039 72.149533 +313.2148 100 +313.2612 5.607477 +373.237 22.056075 + +# SampleName = 1,9-dimethyluric acid +# InChI = InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) +# InChIKey = UARKDOLETOEBCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06411600000433282 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0523 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010110001011110001100010001010100111010111000101111111111000000000000000000000000000 +105.1338 2.03252 +115.9682 3.150407 +121.0174 5.182927 +123.0085 9.95935 +136.0362 9.45122 +137.0236 100 +137.0646 3.556911 +138.0309 7.825203 +151.0695 3.556911 +152.0479 5.995935 +161.7516 3.353659 +195.0523 90.345528 + +# SampleName = N-alpha-(tert-Butoxycarbonyl)-L-histidine +# InChI = InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16) +# InChIKey = AYMLQYFMYHISQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03002400001150818 +# MSLevel = MS2 +# IonizedPrecursorMass = 254.1146 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000011000000011011110010000001100011000000010100011100001011111001000010000010111101010111110111111111011000000000000000000000000000 +108.0558 10.526316 +109.0421 39.712919 +136.049 17.38437 +137.0346 62.998405 +137.0709 3.987241 +180.0414 100 +237.2101 7.177033 + +# SampleName = 7-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 +# InChIKey = PTXIWVJSAQPKEY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9917 2.616431 +116.0219 1.465201 +131.0486 1.726845 +137.0218 5.180534 +159.0394 1.255887 +197.0642 1.412873 +226.0622 36.211408 +226.098 2.564103 +241.0806 1.15123 +254.0553 16.535845 +254.0714 1.360544 +269.0805 100 +269.126 2.354788 +269.2305 1.15123 + +# SampleName = 7-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 +# InChIKey = PTXIWVJSAQPKEY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.0663 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +103.0701 0.317508 +117.0383 0.907167 +120.4454 0.861808 +132.0242 1.950408 +135.0074 34.578168 +135.0428 1.043242 +135.0642 0.483822 +135.0868 0.362867 +135.1129 0.377986 +135.4515 0.408225 +139.0582 0.377986 +139.7781 0.483822 +152.0586 0.846689 +159.0038 0.393106 +167.0491 7.846991 +167.0846 0.559419 +168.0572 4.309041 +179.0468 0.332628 +180.0565 0.922286 +182.0401 1.451467 +182.4852 0.332628 +183.0459 0.362867 +188.5357 0.5443 +195.0441 100 +195.0837 4.263683 +195.1126 0.393106 +195.1748 1.496825 +195.2239 0.393106 +195.2896 0.317508 +195.3124 0.362867 +195.3828 0.347747 +195.4913 0.574539 +195.6669 0.377986 +195.6876 0.317508 +195.7492 0.453583 +196.0525 5.443 +196.0805 1.375869 +196.3531 0.468703 +196.6868 0.332628 +197.4883 0.302389 +198.0255 0.468703 +198.0361 1.254914 +198.5711 0.438464 +222.5174 0.377986 +223.0388 5.291805 +224.0465 71.620804 +224.0846 2.827336 +224.1139 1.6329 +224.1473 0.619897 +224.1839 1.118839 +224.2326 0.423344 +224.288 0.498942 +224.3277 0.574539 +224.3819 0.408225 +224.4244 0.514061 +224.5671 0.362867 +224.6217 0.589658 +224.6861 0.5443 +224.7254 0.438464 +229.588 0.332628 +251.0293 0.453583 +252.0407 9.479891 +252.3745 0.317508 +267.2647 0.332628 + +# SampleName = 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone +# InChI = InChI=1S/C14H11ClO4/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2 +# InChIKey = POUZLUJYBWGJJO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.010512000017115497 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.0273 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000001010100000000000100010000110000000000011100011010000110011110001010110101001111000000000000000000000000000 +107.0141 19.382794 +107.0452 0.729233 +107.1103 0.253646 +107.4262 0.243078 +108.0254 0.327626 +108.992 0.89833 +114.344 0.274783 +119.0543 0.295921 +121.0015 0.22194 +121.0284 0.295921 +124.017 0.60241 +125.0239 17.649546 +125.053 0.60241 +125.071 0.782076 +125.1308 0.285352 +135.0054 0.401606 +149.0139 1.934052 +150.0186 0.274783 +151.0029 72.046079 +151.0355 2.166561 +151.0442 0.845487 +151.0566 1.204819 +151.0851 0.908899 +151.1173 1.109702 +151.1597 0.285352 +151.2017 0.433312 +151.2524 0.232509 +151.2829 0.253646 +151.3727 0.465018 +151.4027 0.348763 +151.4624 0.412175 +151.5266 0.359332 +151.5703 0.253646 +151.6059 0.496724 +151.7194 0.211372 +152.0083 1.162545 +161.0202 0.697527 +167.029 0.401606 +173.0137 0.306489 +175.032 1.056859 +177.0166 0.327626 +177.042 0.274783 +179.0263 0.274783 +187.0344 0.517861 +189.0136 0.401606 +189.0471 0.369901 +191.0274 8.687381 +191.0651 0.22194 +191.0932 0.274783 +192.9974 2.008032 +193.0092 4.533925 +195.0345 0.274783 +197.0625 0.285352 +197.8243 0.338195 +199.1185 0.391038 +203.0182 0.317058 +205.0421 2.916931 +207.0181 0.264215 +212.6921 0.274783 +215.0251 3.012048 +217.0087 0.908899 +218.0124 0.686958 +230.0124 0.22194 +231.0175 0.644684 +232.0288 0.285352 +232.5889 0.211372 +233.0368 62.407525 +233.0823 2.895794 +233.1106 1.437328 +233.1246 0.295921 +233.1422 0.623547 +233.1797 0.623547 +233.2321 0.496724 +233.285 0.243078 +233.3311 0.708096 +233.4004 0.338195 +233.4247 0.359332 +233.4533 0.274783 +233.4698 0.243078 +233.5821 0.359332 +233.7133 0.369901 +233.7949 0.285352 +234.0009 0.264215 +234.2804 0.708096 +234.3144 0.232509 +241.0505 0.253646 +259.0163 11.46692 +259.0607 0.612978 +260.9797 0.253646 +277.0264 100 + +# SampleName = Histidinol +# InChI = InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9) +# InChIKey = ZQISRDCJNBUVMM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012028000014652207 +# MSLevel = MS2 +# IonizedPrecursorMass = 142.0975 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110111000001100011000000010000101100000001110001000010000011100101000101101011110011011000000000000000000000000000 +107.0599 6.121694 +124.0864 100 +124.1169 1.701498 +124.1236 0.573331 +124.1387 1.738487 +124.1623 0.776771 +124.1894 1.294618 +124.22 0.369891 +125.0709 17.125948 +125.1046 0.573331 +142.0969 28.685038 + +# SampleName = Genistein -7-O-Glc-Xyl, Acetate +# InChI = InChI=1S/C42H44O22/c1-18(43)55-27-11-9-26(10-12-27)29-15-52-30-13-28(14-31(56-19(2)44)34(30)35(29)51)63-42-40(62-25(8)50)38(60-23(6)48)36(58-21(4)46)33(64-42)17-54-41-39(61-24(7)49)37(59-22(5)47)32(16-53-41)57-20(3)45/h9-15,32-33,36-42H,16-17H2,1-8H3 +# InChIKey = PWNURKDPPRSGQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.51999936660286E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 901.2397 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001001100110000001001011110001000111011011110011011110101101111000000000000000000000000000 +139.0412 38.4273 +157.048 14.985163 +199.0596 42.72997 +259.0811 39.317507 +313.0698 7.418398 +571.1292 3.709199 +859.2278 100 +859.3113 5.78635 +901.2447 34.124629 + +# SampleName = Haploperoside C +# InChI = InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 +# InChIKey = FCIZPHNZRNLUJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03304400007664299 +# MSLevel = MS2 +# IonizedPrecursorMass = 501.1603 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011010001000100110000001001001100011000011110011110011011110101101111000000000000000000000000000 +193.0488 100 +193.0907 4.096639 +355.1003 16.701681 +355.1146 2.310924 + +# SampleName = 3(2'-Chlorophenyl)-7-ethoxycoumarin +# InChI = InChI=1S/C17H13ClO3/c1-2-20-12-8-7-11-9-14(17(19)21-16(11)10-12)13-5-3-4-6-15(13)18/h3-10H,2H2,1H3 +# InChIKey = GIFPGRLKDGPYAR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002043999984380207 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0626 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001010000000011010101010100111000000001011100000010011000011110001011110101101111000000000000000000000000000 +153.0682 3.644315 +166.075 6.705539 +181.0623 12.244898 +182.0715 15.597668 +194.0701 5.102041 +210.0673 36.005831 +217.0402 63.119534 +237.0603 5.976676 +238.0635 7.142857 +238.0939 2.915452 +245.0349 3.061224 +245.0669 6.559767 +266.0826 4.081633 +266.098 3.498542 +273.0303 100 +273.0677 8.746356 +301.0619 80.174927 + +# SampleName = 6-Fluoro-DL-tryptophan +# InChI = InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) +# InChIKey = YMEXGEAJNZRQEH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020188000007692608 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0732 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000001000000000010000000001000000011001001100011000010011010001100000000111011000010010010100101000101100111111011111000000000000000000000000000 +113.7007 0.985401 +119.8395 0.766423 +134.0402 100 +134.0748 3.321168 +134.09 1.350365 +134.1469 1.934307 +134.3308 0.839416 +146.0386 1.751825 +147.047 4.014599 +148.0567 6.605839 +150.0733 1.423358 +160.0555 35.182482 +160.0906 1.277372 +168.5661 1.058394 +175.0708 1.861314 +177.0836 7.883212 +204.044 3.868613 +204.637 0.912409 +221.0729 4.051095 + +# SampleName = 4'-hydroxyflavanone +# InChI = InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 +# InChIKey = ZLHVIYHWWQYJID-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0859 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010000000010010001000000110000000000011100001000010100011110001010110101001111000000000000000000000000000 +121.0286 74.631268 +123.0408 3.39233 +147.0424 29.351032 +163.0104 4.719764 +195.0802 11.79941 +223.0732 8.702065 +226.0633 12.241888 +241.0856 100 + +# SampleName = 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin +# InChI = InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H +# InChIKey = JBSCMIAEEWZQBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002043999984380207 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.0626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001010000000011010101010000010000000001011100000010010100011110001010100101001111000000000000000000000000000 +293.0736 1.444043 +349.0613 100 + +# SampleName = 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin +# InChI = InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H +# InChIKey = JBSCMIAEEWZQBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002043999984380207 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.0626 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001010000000011010101010000010000000001011100000010010100011110001010100101001111000000000000000000000000000 +181.0655 6.321839 +257.0979 3.831418 +258.0985 4.022989 +269.0938 4.40613 +270.1016 5.172414 +275.0594 2.011494 +286.0971 17.911877 +293.0731 16.858238 +313.0867 4.597701 +321.065 2.011494 +349.0614 100 + +# SampleName = 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin +# InChI = InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H +# InChIKey = JBSCMIAEEWZQBR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.0480 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001010000000011010101010000010000000001011100000010010100011110001010100101001111000000000000000000000000000 +125.5305 0.037462 +141.0134 0.039091 +150.0583 0.063523 +175.3796 0.045606 +179.3036 0.045606 +185.0237 0.045606 +229.0359 0.055379 +231.4738 0.043978 +241.0535 0.04072 +255.5254 0.047235 +262.3875 0.032576 +273.8559 0.055379 +311.0657 0.097728 +311.0841 0.092841 +345.7089 0.045606 +346.4807 0.05375 +346.9587 0.04072 +346.9859 0.172652 +347.0476 100 + +# SampleName = N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine +# InChI = InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43) +# InChIKey = RMQXDNUKLIDXOS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.02547600001889805 +# MSLevel = MS2 +# IonizedPrecursorMass = 640.2766 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000000001000010011000001011011110010100011011011110010011100111110001011110011111011101011111111110111011011111111111000000000000000000000000000 +303.1365 100 + +# SampleName = 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin +# InChI = InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3 +# InChIKey = MOBDZHABRVPJCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06500799997866125 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.1122 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000000000000011010001000100111000000001011100000000011110011110011011110101101111000000000000000000000000000 +107.0501 2.60521 +119.0501 9.318637 +131.0488 4.509018 +147.0431 14.228457 +147.0814 3.607214 +167.0798 2.50501 +195.0788 5.511022 +210.0694 3.306613 +213.0888 11.923848 +240.0784 4.809619 +241.0858 3.907816 +241.1223 6.012024 +268.0677 2.104208 +269.0796 31.162325 +269.1164 4.008016 +297.1114 100 + +# SampleName = 6-Bromo-2-naphthyl-beta-D-galactopyranoside +# InChI = InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2 +# InChIKey = NLRXQZJJCPRATR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02563599997529309 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.0136 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000011001000000000000001000000000100001011100000010010001010100110000000001011100011010011110011110001011010101001111000000000000000000000000000 +220.9602 100 +220.9904 4.272727 +221.0066 3.636364 +300.0046 2.090909 + +# SampleName = Genipin +# InChI = InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3 +# InChIKey = AZKVWQKMDGGDSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047548000026154114 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0768 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000100000010101001011010001000100100000000001001111010000011110010010001001110101100111000000000000000000000000000 +101.0236 100 +101.0512 2.611724 +101.072 1.334881 +101.1166 1.334881 +103.0538 2.147417 +105.0344 20.19733 +109.0303 6.15206 +111.0464 2.959954 +117.0351 3.482298 +119.0491 6.210099 +121.0306 3.134068 +123.0442 19.965177 +127.0416 2.147417 +129.0322 2.263494 +147.0446 47.649449 +147.0805 2.495647 +148.0567 1.625073 +175.0412 4.643064 +207.0592 2.089379 +207.0698 2.263494 + +# SampleName = 3(2'-Chlorophenyl)-7-ethoxycoumarin +# InChI = InChI=1S/C17H13ClO3/c1-2-20-12-8-7-11-9-14(17(19)21-16(11)10-12)13-5-3-4-6-15(13)18/h3-10H,2H2,1H3 +# InChIKey = GIFPGRLKDGPYAR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002043999984380207 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0626 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001010000000011010101010100111000000001011100000010011000011110001011110101101111000000000000000000000000000 +101.9462 3.802817 +152.063 18.169014 +153.0694 36.760563 +154.0765 10.28169 +164.0639 6.478873 +165.0693 26.901408 +165.0986 2.957746 +166.0756 8.732394 +181.0639 100 +181.094 2.816901 +181.1124 3.239437 +182.0713 75.774648 +194.0729 6.338028 +199.0318 8.450704 +209.0561 5.352113 +210.068 76.056338 +217.0408 28.591549 +237.0525 8.450704 +238.0584 7.183099 + +# SampleName = Limocitrin +# InChI = InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 +# InChIKey = IBXCKSUZOFKGSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05659200002128273 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.0762 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +332.0429 13.880126 +347.0726 100 + +# SampleName = 4'-hydroxyflavanone +# InChI = InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 +# InChIKey = ZLHVIYHWWQYJID-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.0859 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010000000010010001000000110000000000011100001000010100011110001010110101001111000000000000000000000000000 +119.0507 7.42115 +121.0283 100 +121.0615 4.267161 +147.0429 23.005566 +195.0776 9.461967 + +# SampleName = 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile +# InChI = InChI=1S/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3 +# InChIKey = FMDMLXZPCLVWSQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.016372000061437575 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.1088 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000010000001000000000000000000100010000110010001000011110001000001110110100011001101000000011000111111111011111111111111000000000000000000000000000 +118.9803 7.014682 +138.022 2.120718 +147.0444 9.461664 +158.7005 2.039152 +175.0412 13.213703 +187.8623 2.28385 +188.0352 13.947798 +189.0488 2.202284 +190.0864 3.588907 +203.0595 53.996737 +203.1103 1.794454 +203.85 2.446982 +210.3641 2.120718 +218.0811 100 +218.1159 3.099511 +218.136 2.365416 +218.1594 1.712887 +271.105 7.911909 + +# SampleName = Rubone +# InChI = InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3 +# InChIKey = VHCQVGQULWFQTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07095600000184277 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1439 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +166.0265 1.612903 +167.0643 0.604839 +178.0674 1.641705 +181.0488 100 +181.0854 3.456221 +181.1215 0.77765 +181.1401 0.892857 +181.1727 0.921659 +191.0298 2.304147 +193.0892 0.576037 +206.0563 14.948157 +206.1047 0.77765 +221.0803 40.207373 +221.1193 1.843318 +221.1487 0.633641 +357.1269 0.720046 +375.1454 4.118664 + +# SampleName = Trifolirhizin +# InChI = InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 +# InChIKey = VGSYCWGXBYZLLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027095999996618048 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.1286 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000011001000000001000001000000000110000011100001010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +149.022 9.230769 +152.0084 7.179487 +153.0152 8.974359 +229.0857 8.974359 +253.0487 8.974359 +269.0407 6.153846 +270.0509 17.435897 +285.0741 100 + +# SampleName = 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin +# InChI = InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H +# InChIKey = JBSCMIAEEWZQBR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002043999984380207 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.0626 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001010000000011010101010000010000000001011100000010010100011110001010100101001111000000000000000000000000000 +152.0617 20.07722 +153.074 13.127413 +165.0666 8.494208 +181.0636 100 +199.0311 35.521236 +215.0257 30.501931 +215.0809 27.027027 +216.0987 8.880309 +226.0748 15.830116 +228.0903 15.830116 +229.098 12.741313 +239.0838 75.289575 +240.0986 16.216216 +241.1003 37.065637 +250.0755 23.552124 +251.0858 18.532819 +252.0921 24.324324 +253.105 9.65251 +255.0757 10.03861 +257.0947 94.980695 +258.1087 9.65251 +268.0863 44.787645 +269.096 31.660232 +271.074 43.243243 +275.0589 12.355212 +284.0819 31.274131 +285.0888 35.135135 +286.0972 62.162162 +293.0692 10.42471 +313.0845 25.482625 + +# SampleName = Pectolinarin +# InChI = InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3 +# InChIKey = DUXQKCCELUKXOE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.053611999987879244 +# MSLevel = MS2 +# IonizedPrecursorMass = 623.1971 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +300.0634 2.29775 +315.0858 100 +315.1302 2.34562 +315.1483 0.718047 +315.1693 1.029201 +315.212 0.789852 +315.2461 0.861656 +316.094 0.670177 +323.0569 0.837721 +401.0648 0.622307 +477.1369 13.403542 +477.1924 1.17281 +623.1802 0.478698 + +# SampleName = Genipin +# InChI = InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3 +# InChIKey = AZKVWQKMDGGDSV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047548000026154114 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.0768 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000001000000000100000100000010101001011010001000100100000000001001111010000011110010010001001110101100111000000000000000000000000000 +101.0241 100 +101.0552 2.784891 +101.0938 1.024328 +101.119 1.248399 +105.0328 5.953905 +111.0433 2.272727 +117.3193 0.704225 +118.0452 0.640205 +119.1668 0.704225 +123.0441 40.84507 +123.0737 0.672215 +123.0991 0.704225 +127.0409 2.016645 +131.0472 1.024328 +147.0455 12.580026 +148.5745 0.704225 +165.0579 0.832266 +175.0397 3.521127 +177.0637 0.640205 +207.0657 16.517286 +207.1007 2.016645 +225.0736 3.713188 + +# SampleName = 2'-O-Methylcytidine +# InChI = InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16) +# InChIKey = RFCQJGFZUQFYRF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05342000002883651 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1085 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011011011111000000100110100001011110001100011100011110110010101111011111110111000000000000000000000000000 +101.0603 1.118394 +111.0459 0.08603 +112.0505 100 +112.0814 2.638263 +112.099 1.044654 +112.1196 0.090127 +112.1266 0.172061 +112.1483 1.499385 +112.1878 0.303154 +112.2272 0.126997 +112.2568 0.106514 +112.2826 0.08603 +112.3339 0.114707 +112.3391 0.114707 +112.4011 0.233511 +112.4144 0.094224 +112.4391 0.090127 +112.4817 0.090127 +112.5322 0.143384 +112.574 0.114707 +112.6218 0.09832 +112.7047 0.094224 +112.7267 0.090127 +112.7747 0.1229 +113.0027 0.090127 +113.0559 0.163867 +113.084 0.094224 +115.0362 0.159771 +129.0537 0.08603 + +# SampleName = 6-Bromo-2-naphthyl-beta-D-galactopyranoside +# InChI = InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2 +# InChIKey = NLRXQZJJCPRATR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02563599997529309 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.0136 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000011001000000000000001000000000100001011100000010010001010100110000000001011100011010011110011110001011010101001111000000000000000000000000000 +220.9566 100 +220.9938 6.563707 +377.5618 6.177606 + +# SampleName = N2-Isobutyryl-2'-deoxyguanosine +# InChI = InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1 +# InChIKey = SIDXEQFMTMICKG-DJLDLDEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005292000025747257 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1459 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010001000010011000001011011110110100011110011110010011100111110001011110011111011101011110111010111011011111111111000000000000000000000000000 +110.0345 8.025478 +135.0296 36.496815 +152.0561 100 +152.0914 3.312102 +162.0404 1.847134 +204.0878 4.904459 +222.0989 4.203822 + +# SampleName = 6-Bromo-2-naphthyl-beta-D-galactopyranoside +# InChI = InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2 +# InChIKey = NLRXQZJJCPRATR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02563599997529309 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.0136 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000100000011001000000000000001000000000100001011100000010010001010100110000000001011100011010011110011110001011010101001111000000000000000000000000000 +142.314 2.129121 +220.9593 100 +220.9992 3.983516 +221.0252 1.57967 +348.838 1.510989 + +# SampleName = 4'-hydroxyflavanone +# InChI = InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 +# InChIKey = ZLHVIYHWWQYJID-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0713 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010000000010010001000000110000000000011100001000010100011110001010110101001111000000000000000000000000000 +107.6726 0.063837 +117.0328 0.19151 +119.012 0.074476 +119.0494 100 +119.0813 2.61464 +119.1003 1.806043 +119.1255 0.412278 +119.1506 1.715608 +119.1916 0.388339 +119.2314 0.154272 +119.239 0.098415 +119.2467 0.074476 +119.267 0.258006 +119.2853 0.053197 +119.3036 0.268646 +119.3279 0.138313 +119.3343 0.085115 +119.342 0.125013 +119.3585 0.069156 +119.3827 0.167571 +119.3923 0.114374 +119.4133 0.071816 +119.4411 0.159591 +119.4585 0.069156 +119.4707 0.079796 +119.4951 0.066496 +119.5034 0.071816 +119.5146 0.122353 +119.5888 0.130333 +119.607 0.058517 +119.6422 0.085115 +119.6631 0.066496 +119.6837 0.085115 +119.7566 0.090435 +119.7647 0.071816 +119.7873 0.066496 +119.8015 0.087775 +119.8222 0.098415 +119.8498 0.111714 +119.8673 0.074476 +119.9174 0.066496 +119.9562 0.093095 +120.0255 0.117034 +120.0502 0.18353 +120.109 0.053197 +145.0293 0.114374 +174.4931 0.063837 +195.0805 1.625173 +195.1088 0.077136 +219.0572 0.055857 +232.754 0.071816 +239.0693 2.404511 + +# SampleName = N4-Anisoyl-2'-deoxycytidine +# InChI = InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24)/t12-,13+,15?/m1/s1 +# InChIKey = ZASFNFUJGOZQBW-NEJHNUGDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03867200007334759 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1347 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011111001111000010100111110001011110001111011100011110111110101011111111111111000000000000000000000000000 +135.0437 100 +135.0764 4.560144 +135.1516 0.897666 +228.0716 1.113106 +246.0788 0.861759 +246.0883 11.956912 +246.1263 0.789946 + +# SampleName = N4-Anisoyl-2'-deoxycytidine +# InChI = InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24)/t12-,13+,15?/m1/s1 +# InChIKey = ZASFNFUJGOZQBW-NEJHNUGDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03867200007334759 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1347 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011111001111000010100111110001011110001111011100011110111110101011111111111111000000000000000000000000000 +107.0482 8.99616 +135.0438 100 +135.078 3.236423 +135.0946 1.645639 +190.0148 1.371366 + +# SampleName = Ipriflavone +# InChI = InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 +# InChIKey = SFBODOKJTYAUCM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020371999937651708 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1172 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000010100000000000010000000011010001000000110000000000011100000000010000011110011010100101101111000000000000000000000000000 +102.045 1.561524 +239.0695 100 +239.1148 3.123048 +281.1166 80.699563 + +# SampleName = 5-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-11-5-2-4-10(8-11)15-9-13(18)16-12(17)6-3-7-14(16)20-15/h2-9,17H,1H3 +# InChIKey = IPQOBEBHJDIMQR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9942 4.957983 +137.0237 3.697479 +226.0629 35.798319 +226.1017 1.764706 +254.0577 15.630252 +269.0799 100 + +# SampleName = 3,4,2',4',6'-Pentamethoxychalcone +# InChI = InChI=1S/C20H22O6/c1-22-14-11-18(25-4)20(19(12-14)26-5)15(21)8-6-13-7-9-16(23-2)17(10-13)24-3/h6-12H,1-5H3/b8-6+ +# InChIKey = TVKGYMYAOVADOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014423999971313606 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1489 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000011011110011010100101101111000000000000000000000000000 +103.0504 2.483444 +105.0294 2.897351 +105.0708 3.145695 +107.012 1.986755 +107.048 10.596026 +109.0736 1.655629 +111.0447 1.655629 +113.0562 2.317881 +118.0395 1.986755 +119.0484 5.960265 +120.0586 2.897351 +122.0344 3.97351 +132.0553 6.125828 +133.0287 3.476821 +133.0653 2.483444 +135.0419 5.629139 +135.0824 1.903974 +137.0217 31.788079 +137.0559 6.953642 +139.073 1.738411 +147.0457 3.311258 +148.0465 2.649007 +148.052 4.884106 +150.0286 3.145695 +151.0373 9.602649 +151.075 3.725166 +152.0465 48.923841 +152.0669 2.235099 +160.0521 5.877483 +163.0382 1.903974 +163.0749 19.205298 +165.054 5.298013 +180.0408 57.615894 +191.0716 12.996689 +195.0641 100 +195.0939 2.400662 +195.126 2.152318 + +# SampleName = 5-Methylcytidine +# InChI = InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17) +# InChIKey = ZAYHVCMSTBRABG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05341999997199309 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1085 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000010011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111110111000000000000000000000000000 +101.9486 0.173457 +108.0545 1.379589 +109.04 2.593788 +109.0735 0.096813 +115.043 0.149254 +126.0661 100 +126.0993 2.609923 +126.1199 1.097217 +126.1409 0.306575 +126.1698 1.589351 +126.2245 0.29044 +126.3132 0.173457 +126.3287 0.104881 +126.3506 0.116983 +126.3806 0.088745 +126.4074 0.246067 +126.4639 0.169423 +126.513 0.088745 +126.5454 0.189593 +126.5767 0.096813 +126.6404 0.080678 +126.6768 0.108915 +126.7347 0.12505 +126.8027 0.092779 +126.918 0.104881 +127.0712 0.169423 + +# SampleName = Coumarin 106 +# InChI = InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2 +# InChIKey = LLSRPENMALNOFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000041071005 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1489 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000000000000000100000000110000000001111110001000001110000101111000111000001011000011101101011111111011111000000000000000000000000000 +198.1251 0.619003 +226.1223 1.702259 +254.1131 3.435469 +280.1335 1.176106 +281.1398 25.626741 +281.1782 0.804704 +282.1478 100 + +# SampleName = 4-Hydroxy-2',3,4',6'-tetramethoxychalcone +# InChI = InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ +# InChIKey = BAHHZVVNFAOLAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000002143075 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1333 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +105.0309 2.421053 +107.0456 2.736842 +109.0627 3.894737 +117.032 30.736842 +122.0361 7.894737 +123.0453 2.526316 +134.0342 4.421053 +135.0421 6.105263 +137.0227 41.789474 +137.059 6.842105 +145.0265 13.368421 +145.0313 2.526316 +149.0568 6.947368 +150.0325 8.526316 +151.0368 11.368421 +152.0453 63.157895 +152.089 2.526316 +163.0399 2.210526 +165.0521 4.526316 +180.0412 68.315789 +180.0775 2.631579 +195.0647 100 +195.1027 3.473684 + +# SampleName = 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin +# InChI = InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H +# InChIKey = JBSCMIAEEWZQBR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.0480 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001010000000011010101010000010000000001011100000010010100011110001010100101001111000000000000000000000000000 +101.0295 0.066056 +104.3003 0.072348 +133.9678 0.062911 +194.8814 0.097512 +206.1843 0.062911 +213.9371 0.169859 +217.9552 0.078639 +217.9716 0.075493 +267.0818 0.320846 +269.051 0.066056 +303.0539 0.100657 +311.0717 0.66371 +341.7991 0.097512 +343.4778 0.069202 +345.9777 0.062911 +346.0659 0.062911 +346.9431 0.066056 +347.0475 100 + +# SampleName = 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin +# InChI = InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3 +# InChIKey = MOBDZHABRVPJCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0976 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000000000000011010001000100111000000001011100000000011110011110011011110101101111000000000000000000000000000 +108.0197 6.110319 +117.0285 0.64194 +117.041 0.879696 +130.0418 5.682359 +131.053 0.665716 +132.019 0.618165 +132.0273 0.927247 +133.0284 0.546838 +139.0524 0.570613 +141.036 3.42368 +142.0373 0.927247 +143.053 0.903471 +145.027 7.86971 +146.0328 0.832145 +151.0505 0.570613 +153.0755 0.523062 +155.0499 1.640514 +156.0583 4.327152 +160.0155 0.665716 +165.073 1.783167 +167.0485 5.753685 +171.0321 0.570613 +173.0256 3.281027 +180.0561 1.569187 +181.0682 7.203994 +181.1022 0.665716 +182.0328 0.713267 +182.0726 4.255825 +183.0423 1.450309 +184.0554 0.665716 +192.0634 1.569187 +193.0658 9.819306 +195.0441 16.951973 +195.1063 0.523062 +195.3539 0.570613 +195.5982 0.618165 +196.0552 0.903471 +197.0573 0.974798 +203.0489 0.808369 +207.0436 10.556348 +208.0483 7.417974 +209.0588 25.011888 +209.1044 1.260105 +210.0682 4.255825 +211.0641 0.64194 +219.0486 0.546838 +220.0519 3.756538 +220.143 0.546838 +221.0339 0.713267 +221.0601 15.145031 +222.0682 4.897765 +223.041 41.203043 +223.0726 1.236329 +223.0874 0.713267 +223.0996 0.64194 +223.1441 0.475511 +223.4911 0.499287 +223.5773 0.499287 +224.026 0.546838 +224.0459 1.188778 +232.0455 1.378982 +232.0552 0.974798 +234.0386 0.689491 +235.0358 0.523062 +236.0448 4.208274 +237.0544 42.106515 +237.0923 1.165002 +237.1144 1.450309 +237.1413 0.523062 +238.0633 100 +238.1077 4.160723 +238.1287 1.450309 +238.1423 0.903471 +238.1572 0.713267 +238.1737 1.0699 +238.2076 0.951022 +238.2401 0.523062 +238.3446 0.523062 +238.4822 0.570613 +238.8023 0.499287 +238.9036 0.594389 +239.013 0.546838 +239.075 0.784593 +245.218 1.165002 +247.0425 1.688065 +248.0455 8.535426 +248.0871 0.64194 +249.0549 36.067523 +249.0895 1.450309 +249.1075 0.594389 +249.1288 1.117451 +249.4028 0.594389 +249.6072 0.499287 +249.7791 0.475511 +251.0346 32.54874 +251.0763 1.759391 +251.1051 0.998573 +251.2229 0.499287 +252.0363 0.570613 +264.051 1.521636 +265.0507 6.038992 +266.0551 2.306229 +287.0202 0.808369 + +# SampleName = 5-Methylcytidine +# InChI = InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17) +# InChIKey = ZAYHVCMSTBRABG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05341999997199309 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1085 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000010011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111110111000000000000000000000000000 +100.9756 0.637018 +101.9492 1.99363 +101.9605 0.353899 +107.0638 0.271322 +108.0554 29.279226 +108.0853 1.038103 +108.1034 0.247729 +108.1496 0.259526 +109.0397 43.576737 +109.0702 1.474578 +109.0889 0.566238 +109.1357 0.377492 +110.0444 0.283119 +126.0661 100 +126.0983 3.291259 +126.1483 0.306712 +126.17 0.990917 +126.2706 0.259526 +126.3752 0.342102 +126.4047 0.271322 +126.4306 0.377492 +126.6199 0.294916 + +# SampleName = 2',5-Dimethoxyflavone +# InChI = InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 +# InChIKey = QNKIRTADURZGPG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0965 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010010011110011010100101101111000000000000000000000000000 +108.0159 0.598802 +108.0218 0.598802 +115.0532 0.598802 +122.034 0.627317 +131.0514 1.824922 +132.0558 1.340177 +136.0186 0.627317 +137.0231 29.654976 +137.0495 0.627317 +137.0585 0.940975 +150.0295 2.053037 +151.0387 2.224123 +175.0407 0.598802 +181.0656 0.998004 +197.0545 1.42572 +222.066 1.482749 +239.0658 1.311662 +240.0775 3.421728 +249.0529 6.67237 +250.0635 1.197605 +251.0677 2.366695 +267.0652 2.85144 +268.072 70.658683 +268.1204 2.423724 +268.2272 0.655831 +283.0959 100 + +# SampleName = N2-Isobutyryl-2'-deoxyguanosine +# InChI = InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1 +# InChIKey = SIDXEQFMTMICKG-DJLDLDEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005292000025747257 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1459 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010001000010011000001011011110110100011110011110010011100111110001011110011111011101011110111010111011011111111111000000000000000000000000000 +117.0541 7.895677 +135.0282 3.715613 +152.0564 60.878885 +152.0905 2.393712 +152.1103 1.178992 +204.0873 11.539836 +222.0982 100 +222.1389 4.680243 +222.2327 0.750268 + +# SampleName = 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin +# InChI = InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3 +# InChIKey = MOBDZHABRVPJCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0976 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000000000000011010001000100111000000001011100000000011110011110011011110101101111000000000000000000000000000 +108.0216 0.519103 +120.0262 0.602159 +145.034 0.602159 +160.8281 0.498339 +167.8864 0.622924 +173.0264 2.055648 +181.0671 0.519103 +195.0523 0.913621 +207.0433 0.456811 +209.0599 1.76495 +221.0606 1.30814 +222.0674 5.357143 +222.0872 0.477575 +223.0324 1.017442 +224.0543 0.95515 +237.0552 1.204319 +238.0618 36.960133 +238.1053 1.889535 +238.1412 0.456811 +238.1648 0.498339 +238.2044 0.415282 +239.0647 0.581395 +249.0537 13.392857 +251.0327 10.963455 +251.0822 0.456811 +253.0838 0.539867 +265.0457 1.495017 +266.0581 100 +266.109 2.159468 +266.1428 0.851329 +266.1727 0.996678 +266.2089 1.432724 +266.2494 0.789037 +266.351 0.560631 +266.4066 0.664452 +266.636 0.415282 +266.7242 0.539867 +266.7478 0.477575 +266.7933 0.498339 +267.0632 1.619601 +267.1038 4.173588 +267.1391 0.415282 +295.096 71.013289 + +# SampleName = haploside D +# InChI = InChI=1S/C30H34O18/c1-9-18(34)22(38)25(41)29(44-9)48-28-23(39)19(35)16(8-43-10(2)31)46-30(28)45-15-7-13(33)17-21(37)24(40)26(47-27(17)20(15)36)11-4-5-12(32)14(6-11)42-3/h4-7,9,16,18-19,22-23,25,28-30,32-36,38-41H,8H2,1-3H3 +# InChIKey = LLPAOCBYQCXXKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038247999896157125 +# MSLevel = MS2 +# IonizedPrecursorMass = 681.1672 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110010001001011100011000111111011110011011110101101111000000000000000000000000000 +108.4581 0.259259 +109.7833 0.259259 +112.9233 0.259259 +158.5075 0.296296 +179.1154 0.592593 +269.0338 0.259259 +301.0274 0.296296 +329.0116 0.753086 +330.0333 1.074074 +331.0475 2.790123 +397.9436 0.654321 +416.7434 0.345679 +432.9221 0.358025 +448.3112 0.358025 +460.3135 0.45679 +484.3023 0.45679 +511.6535 0.320988 +517.1119 1.703704 +577.8486 0.283951 +600.6529 0.271605 +617.7024 0.259259 +620.9273 0.395062 +621.1317 1.234568 +621.1679 1.123457 +621.9183 0.271605 +639.1869 0.333333 +680.1466 1.45679 +681.1653 100 + +# SampleName = Limocitrin +# InChI = InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 +# InChIKey = IBXCKSUZOFKGSB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.008592000028784241 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0616 +# NumPeaks = 80 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +106.0078 8.549223 +108.6924 5.440415 +109.0323 8.290155 +110.0013 99.481865 +111.0093 14.248705 +115.0542 23.316062 +115.5862 9.84456 +120.9992 14.766839 +121.0272 61.398964 +122.0077 13.73057 +123.0104 8.549223 +123.0296 6.217617 +133.9961 6.735751 +135.0105 5.699482 +135.0529 7.772021 +136.9841 19.948187 +136.9934 12.953368 +138.002 8.290155 +139.0063 32.901554 +144.0283 5.699482 +145.0178 5.440415 +145.0273 18.393782 +146.5833 5.699482 +147.0122 17.61658 +147.0439 10.880829 +149.0258 74.093264 +149.9947 19.689119 +150.9991 15.025907 +159.0432 36.787565 +161.0231 12.953368 +164.9857 73.056995 +165.9936 48.186528 +171.0445 32.38342 +172.0115 17.875648 +173.0183 33.678756 +174.0374 7.253886 +175.0351 10.880829 +177.9897 9.585492 +178.9952 11.398964 +179.0152 5.699482 +185.0297 6.735751 +187.0368 88.341969 +187.0891 5.440415 +189.0174 32.901554 +189.039 7.253886 +194.2821 8.290155 +197.0243 23.316062 +199.035 15.803109 +202.0252 6.476684 +203.032 31.865285 +204.0423 38.601036 +204.0583 8.80829 +214.0328 9.067358 +215.0323 46.373057 +217.0079 13.471503 +219.0294 10.362694 +226.8828 5.958549 +230.0196 8.290155 +230.0528 6.217617 +231.0273 44.300518 +238.9936 8.549223 +241.0177 14.507772 +242.0126 15.544041 +242.0351 9.585492 +243.03 100 +243.0841 6.217617 +245.0043 10.103627 +246.0642 8.290155 +258.0147 42.487047 +259.0213 40.15544 +269.9908 10.362694 +270.0063 10.621762 +271.0245 32.124352 +287.0201 25.129534 +287.0438 20.207254 +315.0078 29.533679 +315.5951 5.958549 +322.4546 5.699482 +330.0401 28.497409 +340.451 6.735751 + +# SampleName = Genistein -7-O-Glc-Xyl, Acetate +# InChI = InChI=1S/C42H44O22/c1-18(43)55-27-11-9-26(10-12-27)29-15-52-30-13-28(14-31(56-19(2)44)34(30)35(29)51)63-42-40(62-25(8)50)38(60-23(6)48)36(58-21(4)46)33(64-42)17-54-41-39(61-24(7)49)37(59-22(5)47)32(16-53-41)57-20(3)45/h9-15,32-33,36-42H,16-17H2,1-8H3 +# InChIKey = PWNURKDPPRSGQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 959.2457 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001001100110000001001011110001000111011011110011011110101101111000000000000000000000000000 +152.341 1.362039 +159.1479 1.230228 +221.7296 0.922671 +297.4322 0.878735 +305.0193 1.054482 +321.1329 1.581722 +325.8858 0.878735 +353.0567 1.493849 +528.5955 1.449912 +598.0291 0.966608 +632.0047 1.186292 +794.9478 1.889279 +815.2031 2.680141 +857.2101 54.042179 +857.2907 2.987698 +857.3483 1.186292 +857.4269 1.493849 +857.5122 1.318102 +857.8856 0.922671 +857.9389 0.922671 +858.2361 1.098418 +858.596 1.669596 +858.6995 0.878735 +876.981 0.966608 +899.2286 2.108963 +900.0658 1.010545 +917.25 1.801406 +958.9555 1.405975 +959.0045 1.801406 +959.2428 100 + +# SampleName = Haploperoside C +# InChI = InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 +# InChIKey = FCIZPHNZRNLUJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03304400007664299 +# MSLevel = MS2 +# IonizedPrecursorMass = 501.1603 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000000000011101000011010001000100110000001001001100011000011110011110011011110101101111000000000000000000000000000 +133.0275 11.656442 +150.0278 2.453988 +178.0248 7.566462 +193.0492 100 +193.0946 3.578732 + +# SampleName = Trifolirhizin +# InChI = InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 +# InChIKey = VGSYCWGXBYZLLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02090400005272386 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.1140 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000011001000000001000001000000000110000011100001010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +198.5407 3.030303 +206.2562 3.168044 +268.0392 6.473829 +277.3379 3.030303 +283.0604 100 +283.1022 10.330579 +283.1375 3.443526 + +# SampleName = Justicidin B +# InChI = InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 +# InChIKey = RTDRYYULUYRTAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03576800003202152 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.1020 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001000000000010000000001001000010001000100110000001001011100000000011010011110011011110101101111000000000000000000000000000 +189.0652 43.518519 +190.0784 20.833333 +191.0813 11.111111 +193.0648 11.574074 +201.0703 12.962963 +202.0748 25.462963 +203.0831 35.185185 +205.064 50.925926 +216.0533 19.907407 +217.0595 23.611111 +217.0737 11.111111 +218.0715 64.814815 +219.0806 75 +220.0876 32.87037 +230.0708 33.796296 +231.0782 22.222222 +232.0887 22.222222 +233.0613 48.611111 +233.0931 15.277778 +235.0735 17.592593 +245.0563 21.296296 +246.0681 71.759259 +247.0746 100 +248.0804 60.648148 +249.0495 9.722222 +258.0704 16.203704 +259.073 19.444444 +260.0789 18.055556 +260.0921 16.203704 +261.0513 12.962963 +261.0969 32.407407 +262.0624 12.037037 +262.0935 24.074074 +263.0697 10.185185 +263.1065 24.537037 +264.0782 22.222222 +274.0624 23.611111 +275.0701 91.203704 +276.0745 41.203704 +277.0544 11.574074 +277.0847 24.537037 +279.0979 16.203704 +289.0868 31.481481 +290.0604 20.833333 +291.0649 25.462963 +291.1037 21.296296 +303.0631 55.555556 +304.0661 9.722222 +305.0831 13.425926 +306.0967 9.722222 +321.1091 28.240741 +335.0914 9.722222 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) +# InChIKey = WTDRDQBEARUVNC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03183200001899422 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.0615 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +106.0381 1.455301 +107.0498 7.650728 +108.0179 1.081081 +109.029 20.582121 +109.0381 1.039501 +109.0592 0.914761 +121.0302 2.245322 +122.0362 32.723493 +122.0641 0.914761 +123.0439 10.561331 +125.0568 1.330561 +134.0361 9.60499 +135.0447 100 +135.0714 2.286902 +135.0827 2.993763 +135.1243 1.247401 +135.1526 1.455301 +144.7568 1.039501 +148.6217 1.205821 +150.0493 0.997921 +160.843 15.717256 +160.8785 1.164241 +168.1495 1.039501 +179.0335 7.359667 + +# SampleName = Pectolinarin +# InChI = InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3 +# InChIKey = DUXQKCCELUKXOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005612000109067594 +# MSLevel = MS2 +# IonizedPrecursorMass = 621.1825 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +119.6716 7.017544 +313.0706 100 +313.1212 3.040936 +313.1433 2.573099 +374.9917 6.783626 +457.015 4.327485 +500.1155 2.573099 +532.671 2.339181 +538.995 8.654971 +621.1617 3.74269 +621.2032 6.549708 + +# SampleName = Thermopsoside, crotonoyl +# InChI = InChI=1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+ +# InChIKey = OAZSPRBLFZZMMR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0022719999606124475 +# MSLevel = MS2 +# IonizedPrecursorMass = 531.1497 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +258.05 5.725191 +286.0448 33.333333 +301.0695 100 +301.118 5.597964 + +# SampleName = Limocitrin +# InChI = InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 +# InChIKey = IBXCKSUZOFKGSB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.008592000028784241 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0616 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +104.5206 1.399039 +109.0272 0.793485 +144.0999 0.730842 +149.0203 1.002297 +151.5803 0.981416 +167.0352 0.584673 +175.0019 0.459386 +195.9089 0.480267 +205.9959 0.438505 +213.5641 0.70996 +217.0207 0.939653 +239.9181 0.501148 +243.0247 0.563792 +285.0265 0.626436 +285.044 0.668198 +286.0207 0.438505 +315.009 2.192525 +329.0219 1.879307 +330.037 43.098768 +330.0883 2.756317 +330.1104 2.025475 +330.1983 0.480267 +330.4757 0.939653 +330.973 0.417624 +344.0515 1.461683 +345.0605 100 + +# SampleName = 5-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-11-5-2-4-10(8-11)15-9-13(18)16-12(17)6-3-7-14(16)20-15/h2-9,17H,1H3 +# InChIKey = IPQOBEBHJDIMQR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +137.0225 53.752182 +226.0618 100 +226.1075 3.839442 + +# SampleName = N2-Isobutyryl-2'-deoxyguanosine +# InChI = InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1 +# InChIKey = SIDXEQFMTMICKG-DJLDLDEBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04270799996675123 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1313 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010001000010011000001011011110110100011110011110010011100111110001011110011111011101011110111010111011011111111111000000000000000000000000000 +105.0207 1.073524 +106.0315 1.135938 +106.0407 0.561728 +107.0354 9.312196 +108.0203 19.186119 +108.0528 0.486831 +111.0553 4.231681 +111.0641 0.399451 +125.0444 0.324554 +132.0322 1.210835 +133.0156 51.192111 +133.0515 2.871052 +133.0801 0.449382 +133.0885 0.324554 +133.1232 0.961178 +133.1559 0.26214 +134.0347 2.733741 +134.0613 0.26214 +149.0367 2.009737 +150.0416 100 +150.0795 3.282986 +150.1045 0.337037 +150.1298 1.048558 +150.1555 1.235801 +150.1947 0.26214 +150.2529 0.287105 +150.3749 0.249657 +150.3993 0.324554 +150.4387 0.299588 +150.553 0.26214 +150.7939 0.312071 +151.1949 0.274622 +159.0375 0.57421 +161.3766 0.374485 +176.0582 10.198477 +176.0908 0.324554 +192.4152 0.636625 +220.0756 1.135938 +220.0917 0.349519 +248.0758 0.26214 +266.0879 2.459119 + +# SampleName = Ipriflavone +# InChI = InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 +# InChIKey = SFBODOKJTYAUCM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020371999937651708 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1172 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000010100000000000010000000011010001000000110000000000011100000000010000011110011010100101101111000000000000000000000000000 +103.0532 23.325635 +105.0321 13.163972 +115.0512 4.849885 +115.0575 6.235566 +118.0374 6.928406 +127.0522 14.7806 +129.069 4.849885 +131.0511 4.849885 +137.0211 23.787529 +141.0666 11.316397 +153.07 45.265589 +154.074 6.928406 +155.0886 25.635104 +165.0686 100 +181.0635 23.094688 +182.072 7.852194 +183.0799 26.558891 +239.0713 36.258661 + +# SampleName = Thermopsoside, crotonoyl +# InChI = InChI=1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+ +# InChIKey = OAZSPRBLFZZMMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.050271999953110935 +# MSLevel = MS2 +# IonizedPrecursorMass = 529.1351 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +188.6653 0.458716 +283.0295 1.715197 +284.0307 0.538492 +299.0524 16.055046 +299.0692 0.81771 +299.1105 0.797766 +299.5453 0.418827 +313.9791 0.418827 +364.9777 0.737934 +365.0419 0.518548 +491.8066 0.618269 +514.107 1.934583 +528.9853 0.618269 +529.1332 100 + +# SampleName = Robinetin trimethyl ether +# InChI = InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3 +# InChIKey = NJNGYVOYOVPWBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021148000030279945 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0969 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +167.0723 4.823151 +262.9769 11.254019 +345.0952 100 + +# SampleName = Icariin +# InChI = InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3 +# InChIKey = TZJALUIVHRYQQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00341999998454412 +# MSLevel = MS2 +# IonizedPrecursorMass = 677.2440 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001010100000100000011101000011010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +129.0548 2.926116 +313.0701 7.534748 +369.1319 100 +531.1859 35.405999 + +# SampleName = Chrysoeriol +# InChI = InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 +# InChIKey = SCZVLDHREVKTSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012103999949886202 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0561 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +101.0591 0.51207 +134.0318 0.256035 +138.9932 0.353572 +145.0325 0.316996 +156.9842 0.365764 +159.0039 0.560839 +173.0125 1.81663 +181.211 0.280419 +212.0369 0.475494 +215.2641 0.658376 +217.0016 2.913923 +227.0363 1.109485 +230.0275 0.316996 +242.2534 0.256035 +255.0263 0.85345 +255.6497 0.268227 +256.037 8.644233 +256.0834 0.499878 +256.1206 0.365764 +257.0468 0.292612 +268.2201 0.377957 +283.0228 0.365764 +283.9762 0.268227 +284.0325 100 +284.0852 4.08437 +284.1228 0.902219 +284.1812 1.280176 +284.2103 0.475494 +284.2333 0.633992 +284.2589 0.707145 +284.3028 0.280419 +284.3394 0.524262 +284.3919 0.329188 +284.4242 0.743721 +284.4512 0.414533 +284.4783 0.304804 +284.5384 0.548647 +284.6036 0.280419 +284.6734 0.51207 +284.7102 0.609607 +284.8157 0.573031 +284.9639 0.402341 +285.0321 0.633992 +285.0775 0.377957 +298.7929 0.268227 +299.0536 25.298708 + +# SampleName = L-Cysteic acid +# InChI = InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) +# InChIKey = XVOYSCVBGLVSOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030675999994400627 +# MSLevel = MS2 +# IonizedPrecursorMass = 170.0118 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001011100101100000101000100000001001000101000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +105.9978 30.909091 +124.0054 100 +137.9433 6.233766 +170.0116 10.12987 + +# SampleName = N4-Anisoyl-2'-deoxycytidine +# InChI = InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24)/t12-,13+,15?/m1/s1 +# InChIKey = ZASFNFUJGOZQBW-NEJHNUGDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009327999975994317 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1201 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011111001111000010100111110001011110001111011100011110111110101011111111111111000000000000000000000000000 +107.0488 0.364299 +135.0591 0.34774 +142.2275 0.596125 +150.0545 1.275046 +151.0361 0.397417 +151.0425 0.496771 +177.0863 0.51333 +191.2445 0.397417 +199.0494 0.563007 +201.0672 1.308164 +203.074 0.463653 +211.0511 1.092896 +212.055 1.010101 +227.082 29.607551 +227.1077 0.331181 +227.1282 0.993542 +227.2246 0.463653 +244.0718 2.119556 +257.0909 0.463653 +269.0911 0.778275 +269.6387 0.380858 +270.0901 0.413976 +299.1036 0.579566 +317.1141 100 +317.1691 5.414804 +317.2047 1.53999 +317.2407 0.712038 +317.2762 1.291605 +317.3394 0.563007 +317.3888 0.480212 +317.4294 0.364299 +317.5027 0.629243 +317.5304 0.34774 +317.6132 0.463653 +317.6881 0.430535 +317.8221 0.596125 +317.8492 0.331181 +317.9179 0.397417 +317.9914 0.430535 +318.0218 0.380858 +318.0571 0.430535 +360.1217 6.110283 + +# SampleName = Ouabain +# InChI = InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 +# InChIKey = LPMXVESGRSUGHW-HBYQJFLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04715199997917807 +# MSLevel = MS2 +# IonizedPrecursorMass = 585.2906 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010001000001000100000110000011100001011010011001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +129.0537 23.493976 +157.0993 39.759036 +157.1058 15.060241 +319.1693 63.253012 +321.1848 19.879518 +331.1663 21.686747 +337.1759 71.686747 +339.1953 29.518072 +349.1756 44.578313 +351.193 13.253012 +355.1908 88.554217 +367.186 100 +373.1989 53.012048 +385.1981 86.144578 +403.205 70.481928 +421.219 13.253012 + +# SampleName = Vitexin-2"-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3 +# InChIKey = LYGPBZVKGHHTIE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020360000121399935 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.1563 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +200.8073 0.228227 +293.0467 3.551214 +293.0918 0.191711 +310.5197 0.191711 +311.0609 0.666423 +329.2662 0.20084 +397.2074 0.310389 +407.8106 0.228227 +413.0869 9.530765 +413.1387 0.520358 +413.1737 0.30126 +457.1034 1.223297 +457.1394 0.219098 +577.1537 100 + +# SampleName = 4-Hydroxy-2',3,4',6'-tetramethoxychalcone +# InChI = InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ +# InChIKey = BAHHZVVNFAOLAZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012360000027911155 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.1187 +# NumPeaks = 101 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +105.0353 7.010135 +119.6895 1.858108 +120.0196 2.533784 +121.0298 3.293919 +125.8538 1.689189 +127.6907 1.942568 +132.0207 15.962838 +133.0291 26.351351 +135.052 2.533784 +136.0151 2.449324 +138.0292 5.152027 +147.0415 1.942568 +149.0255 6.334459 +153.0489 3.378378 +153.0573 8.530405 +155.0457 1.858108 +160.0147 16.891892 +162.0273 2.195946 +163.037 3.040541 +165.0296 7.094595 +166.0416 9.543919 +167.0506 1.942568 +177.0537 8.023649 +182.0331 3.969595 +182.0425 3.209459 +183.0454 10.89527 +184.0506 2.871622 +185.0587 1.942568 +189.029 2.027027 +193.0242 6.587838 +194.033 3.378378 +195.0452 5.489865 +197.0632 3.800676 +198.0237 1.858108 +198.0759 1.858108 +199.0392 7.85473 +205.0282 2.702703 +207.0506 3.040541 +208.0449 2.533784 +210.028 9.037162 +210.0382 2.956081 +211.0399 32.010135 +211.0731 1.858108 +213.0553 2.787162 +214.0628 3.631757 +221.0175 5.320946 +222.0323 23.47973 +222.0537 1.942568 +223.0388 4.054054 +224.0464 7.432432 +225.0574 11.908784 +226.0309 8.952703 +226.0618 3.209459 +227.0337 36.908784 +235.0438 4.054054 +236.0426 4.983108 +236.0614 2.702703 +237.0646 2.787162 +238.0044 1.858108 +238.0256 10.726351 +239.0329 19.003378 +239.0541 1.773649 +239.0785 1.773649 +240.0449 4.814189 +241.0471 13.344595 +242.0584 11.064189 +249.0173 3.885135 +252.0401 2.702703 +253.0505 55.236486 +253.071 3.378378 +253.0916 2.027027 +253.1245 2.111486 +254.0582 17.989865 +255.03 76.773649 +255.072 6.165541 +255.0949 2.111486 +255.1123 1.773649 +257.0822 7.263514 +257.0994 1.858108 +266.0235 14.02027 +267.0311 14.864865 +268.0374 3.125 +269.0459 9.712838 +269.085 2.787162 +270.0531 28.631757 +280.0375 3.716216 +281.0459 14.02027 +282.0571 7.685811 +283.0237 58.277027 +283.0809 2.533784 +285.0775 17.567568 +290.9901 3.716216 +297.0367 11.148649 +297.0521 1.858108 +297.0728 3.631757 +298.0467 100 +298.0971 4.560811 +298.1229 2.618243 +313.0728 6.756757 +328.0919 6.081081 +329.791 2.111486 + +# SampleName = Orobole 7-O-Glucoside, Acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 +# InChIKey = WSMQBJMPWPNLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.009751999868967687 +# MSLevel = MS2 +# IonizedPrecursorMass = 743.1818 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +109.0286 39.235569 +127.0364 14.352574 +139.038 3.042122 +169.0494 6.474259 +287.0539 18.720749 +329.0636 100 +329.1189 2.652106 +329.1481 1.638066 + +# SampleName = Orobole 7-O-Glucoside, Acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 +# InChIKey = WSMQBJMPWPNLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 801.1878 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +109.1588 1.894563 +123.4966 1.729819 +157.6308 2.059308 +232.4881 1.729819 +278.6819 2.883031 +314.7421 1.812191 +369.0394 2.635914 +369.0622 1.894563 +389.9957 1.976936 +629.7711 1.894563 +642.2598 1.976936 +657.1419 21.581549 +657.2213 1.647446 +699.155 100 +699.2233 1.812191 +699.2835 4.036244 +699.4002 2.47117 +699.6756 1.812191 +700.1572 2.14168 +759.1577 4.448105 +800.9528 1.812191 +801.1901 30.807249 + +# SampleName = Vitexin-2"-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3 +# InChIKey = LYGPBZVKGHHTIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06836000000021158 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.1709 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.0532 4.216867 +283.0612 63.654618 +284.0685 10.240964 +295.0607 12.449799 +297.0842 4.216867 +311.0543 7.228916 +313.0697 100 +313.0975 8.634538 +323.0945 19.277108 +337.0722 33.534137 +343.0836 9.839357 +351.0946 9.236948 +355.0753 5.220884 +367.0806 23.895582 +379.0781 21.485944 +397.0904 41.164659 +397.1149 8.835341 +415.0986 18.674699 +433.1101 6.827309 + +# SampleName = N2-Isobutyryl-2'-deoxyguanosine +# InChI = InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1 +# InChIKey = SIDXEQFMTMICKG-DJLDLDEBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04270799996675123 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1313 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010001000010011000001011011110110100011110011110010011100111110001011110011111011101011110111010111011011111111111000000000000000000000000000 +107.0379 1.152738 +108.0204 0.755511 +111.0572 0.257029 +132.0282 0.272607 +133.015 2.990887 +150.0417 53.578939 +150.0769 2.079601 +150.0972 0.50627 +150.1228 0.31934 +150.1545 0.716567 +150.2503 0.171353 +150.4054 0.179142 +176.0563 4.634317 +191.0141 0.155775 +220.0847 11.348236 +220.1234 0.295973 +220.1544 0.249241 +220.1865 0.18693 +220.2173 0.218086 +223.0798 1.160527 +236.0818 0.163564 +246.0959 0.50627 +248.0795 0.716567 +266.0892 100 +266.1269 0.405016 +266.1849 0.638679 +266.206 0.521847 +266.2412 1.292936 +266.2876 0.591946 +266.3141 0.218086 +266.3412 0.334917 +266.3608 0.179142 +266.3933 0.327128 +266.4129 0.38165 +266.4454 0.233663 +266.482 0.334917 +266.5151 0.334917 +266.5741 0.56858 +266.6173 0.358283 +266.6661 0.56858 +266.713 0.342706 +266.7665 0.358283 +266.8035 0.342706 +266.819 0.179142 +266.8769 0.241452 +266.9565 0.194719 +266.989 0.225874 +267.0376 0.334917 +267.0717 0.342706 +267.1103 0.257029 +267.1505 0.428382 +267.1732 0.179142 +267.2561 0.249241 +267.3075 0.163564 +267.3421 0.233663 +267.4356 0.179142 +267.4702 0.218086 +267.5875 0.163564 +336.1313 23.97383 + +# SampleName = Robinetin trimethyl ether +# InChI = InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3 +# InChIKey = NJNGYVOYOVPWBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021148000030279945 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0969 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +104.9935 11.372549 +137.024 15.686275 +167.068 16.470588 +284.0686 27.058824 +286.0791 9.019608 +297.0245 9.411765 +297.0423 9.411765 +312.0572 11.372549 +315.0487 10.196078 +315.0701 10.196078 +329.0584 9.019608 +345.0942 100 + +# SampleName = 5-Methylcytidine +# InChI = InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17) +# InChIKey = ZAYHVCMSTBRABG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005419999979494605 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.0939 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000010011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111110111000000000000000000000000000 +119.0343 4.731861 +122.0688 4.88959 +123.0558 54.88959 +124.0507 59.148265 +166.0621 42.429022 +184.5549 4.416404 +196.0754 6.15142 +219.8546 4.258675 +255.2199 8.990536 +255.238 16.403785 +256.0919 100 + +# SampleName = Icariin +# InChI = InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3 +# InChIKey = TZJALUIVHRYQQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00341999998454412 +# MSLevel = MS2 +# IonizedPrecursorMass = 677.2440 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001010100000100000011101000011010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +129.059 1.810282 +313.0698 3.765387 +369.1324 32.005793 +369.1861 1.593049 +531.1844 100 +531.2471 2.606807 +531.27 2.389573 +532.1766 1.810282 +677.239 9.630702 + +# SampleName = Carbobenzoxy-L-asparagine +# InChI = InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1 +# InChIKey = FUCKRCGERFLLHP-SECBINFHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004452000041510473 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0830 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000000000000000001010000000001110010100000010100111100001010001001000011000001110101010001101111111011111000000000000000000000000000 +112.4736 1.561338 +113.036 100 +113.0608 3.643123 +113.0812 2.527881 +113.4455 1.635688 +114.0215 4.089219 +157.0246 39.330855 +157.0712 2.007435 +232.988 2.379182 +233.9792 2.60223 + +# SampleName = 2',5-Dimethoxyflavone +# InChI = InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 +# InChIKey = QNKIRTADURZGPG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0965 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010010011110011010100101101111000000000000000000000000000 +103.0548 3.297998 +104.0626 2.061249 +105.0684 2.650177 +107.0137 6.949352 +108.0207 13.898704 +109.0233 1.590106 +109.0298 2.061249 +115.0554 1.648999 +118.0407 3.592462 +118.0487 1.177856 +121.0256 6.301531 +122.0334 5.594817 +122.0398 1.88457 +129.0328 2.414605 +131.0486 23.262662 +132.0533 1.177856 +132.059 6.007067 +135.0456 1.47232 +136.016 3.239105 +137.023 100 +137.0543 2.944641 +141.0717 1.943463 +147.0421 5.712603 +150.0302 4.946996 +151.0357 2.826855 +152.0609 2.532391 +165.0639 2.532391 +165.0703 4.299176 +168.0563 1.531213 +181.0634 9.010601 +193.0659 2.237927 +194.0657 1.531213 +194.0759 1.295642 +197.0599 31.80212 +205.0628 1.47232 +208.052 1.236749 +211.0761 1.943463 +221.0588 4.358068 +222.0673 4.004711 +223.0751 1.825677 +225.053 4.711425 +236.0463 6.419317 +237.0528 5.300353 +237.0646 1.413428 +239.0687 9.658422 +240.0777 11.955241 +249.055 18.845701 +250.0593 1.177856 +251.0691 8.36278 +252.0418 11.425206 +253.0511 2.414605 +267.067 7.067138 +268.0761 4.18139 + +# SampleName = Chrysoeriol +# InChI = InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 +# InChIKey = SCZVLDHREVKTSH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012103999949886202 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0561 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +101.1889 0.294429 +102.2563 0.306207 +124.0475 0.588859 +137.477 0.341538 +147.8658 0.306207 +156.9867 0.259098 +192.5906 0.259098 +192.6255 0.306207 +210.7842 0.847957 +217.0011 5.299729 +217.055 0.235544 +256.0375 1.637027 +256.0535 0.45931 +269.0472 0.270875 +284.0306 18.97303 +284.0832 0.812625 +284.1213 0.270875 +284.1674 0.282652 +284.7149 0.435756 +284.9808 0.270875 +288.481 0.247321 +298.5344 0.317984 +298.9971 0.365092 +299.0547 100 + +# SampleName = N2-Isobutyryl-2'-deoxyguanosine +# InChI = InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1 +# InChIKey = SIDXEQFMTMICKG-DJLDLDEBSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04270799996675123 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.1313 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010001000010011000001011011110110100011110011110010011100111110001011110011111011101011110111010111011011111111111000000000000000000000000000 +107.0365 0.222337 +108.0182 0.253361 +133.0145 0.65667 +150.0425 6.003102 +150.078 0.227508 +176.057 0.418821 +183.0408 0.155119 +220.0862 1.923475 +220.1092 0.155119 +223.0793 0.129266 +266.0899 24.446743 +266.1371 1.235781 +266.1765 0.232678 +266.1949 0.175801 +266.2385 0.258532 +266.3046 0.155119 +266.5261 0.108583 +266.6039 0.144778 +266.7598 0.129266 +267.0927 0.232678 +281.1149 0.149948 +335.9989 0.155119 +336.1309 100 + +# SampleName = Vitexin-2"-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3 +# InChIKey = LYGPBZVKGHHTIE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020360000121399935 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.1563 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +103.0405 0.450012 +103.0464 0.24325 +117.0324 0.814887 +137.0166 0.510825 +172.9767 0.24325 +173.0214 0.790562 +175.0026 1.264899 +205.0226 0.3892 +211.9383 0.267575 +249.0559 0.595962 +268.0483 0.255412 +269.0446 2.018973 +281.0448 1.629774 +282.0503 1.933836 +283.0628 2.310873 +293.045 100 +293.0936 1.143274 +293.1414 0.705424 +293.159 0.997324 +293.1997 1.447336 +293.2229 0.267575 +293.2567 0.450012 +293.275 0.3892 +293.299 0.34055 +293.4491 0.377037 +293.4886 0.377037 +293.5446 0.53515 +293.5668 0.24325 +293.6685 0.656775 +293.7357 0.34055 +293.798 0.377037 +293.818 0.267575 +293.903 0.267575 +293.9349 0.2919 +293.9946 0.24325 +294.0498 0.462175 +294.098 0.53515 +294.3379 0.255412 +294.4564 0.34055 +295.0711 0.304062 +297.0385 0.255412 +297.0819 0.413525 +309.0431 0.4865 +311.0552 13.293603 +311.1028 1.216249 +311.1293 0.34055 +312.0551 0.304062 +323.023 0.24325 +323.0571 2.310873 +325.0743 0.352712 +335.0613 1.033812 +337.0715 0.522987 +341.0636 2.067623 +353.0563 0.425687 +377.0574 0.4865 +413.0839 7.419119 +413.1416 0.656775 +457.1075 0.608125 +461.5123 0.255412 + +# SampleName = N4-Anisoyl-2'-deoxycytidine +# InChI = InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24)/t12-,13+,15?/m1/s1 +# InChIKey = ZASFNFUJGOZQBW-NEJHNUGDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009327999975994317 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1201 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011111001111000010100111110001011110001111011100011110111110101011111111111111000000000000000000000000000 +102.0311 9.060403 +105.0452 23.154362 +106.0267 13.087248 +106.05 10.067114 +107.0491 29.194631 +117.0409 12.751678 +118.0299 13.422819 +120.0216 17.785235 +131.0369 7.718121 +133.038 23.154362 +134.0487 15.436242 +146.0196 18.120805 +148.5555 10.738255 +151.0343 8.053691 +156.9894 8.053691 +158.5794 21.47651 +169.0476 7.718121 +175.0494 14.42953 +183.0533 18.456376 +184.0251 18.120805 +184.0562 7.04698 +185.0492 31.543624 +187.8247 10.067114 +197.0399 7.04698 +198.0523 13.087248 +199.0492 50 +200.0709 20.805369 +201.0601 9.060403 +201.0719 22.147651 +203.0912 7.718121 +209.0757 9.731544 +211.0506 100 +212.0608 30.536913 +225.0634 11.073826 +227.082 86.241611 +241.097 14.09396 +244.0636 8.053691 +251.5479 9.060403 +262.5008 12.080537 +317.1104 7.04698 +342.5387 6.711409 +346.0901 9.060403 + +# SampleName = 3-Hydroxy-3',4',5'-trimethoxyflavone +# InChI = InChI=1S/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3 +# InChIKey = MWFLTXAQDCOKEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03576800003202152 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1020 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010111011110011010100101101111000000000000000000000000000 +105.0342 10.743802 +115.0534 9.090909 +118.0407 14.049587 +121.0277 100 +133.0285 11.570248 +134.0327 9.090909 +141.0719 9.917355 +150.0313 9.917355 +165.0685 8.264463 +169.0632 9.090909 +181.0596 25.206612 +185.0647 8.677686 +197.0594 36.77686 +200.0475 10.743802 +201.0504 26.859504 +209.0613 8.677686 +211.0343 16.528926 +211.074 19.008264 +225.0518 16.115702 +228.0409 8.264463 +229.0498 17.768595 +237.0549 26.859504 +239.0689 82.231405 +242.0585 9.917355 +243.063 23.966942 +252.0393 8.677686 +253.0487 55.371901 +255.0644 25.206612 +267.0669 35.950413 +268.0719 8.677686 +270.049 22.727273 +281.0455 20.661157 +285.0777 10.330579 +295.0587 10.743802 +299.0533 13.22314 + +# SampleName = 3-Hydroxy-3',4',5'-trimethoxyflavone +# InChI = InChI=1S/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3 +# InChIKey = MWFLTXAQDCOKEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03576800003202152 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1020 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010111011110011010100101101111000000000000000000000000000 +167.0709 1.588398 +268.0732 2.279006 +299.0566 1.519337 +329.1016 100 + +# SampleName = Icariin +# InChI = InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3 +# InChIKey = TZJALUIVHRYQQB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00341999998454412 +# MSLevel = MS2 +# IonizedPrecursorMass = 677.2440 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001010100000100000011101000011010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +313.07 46.961895 +313.1066 2.677652 +369.1307 100 +369.1649 4.943357 + +# SampleName = Orobole 7-O-Glucoside, Acetate +# InChI = InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 +# InChIKey = WSMQBJMPWPNLTJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 801.1878 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001000100110010001001011100001000111011011110011011110101101111000000000000000000000000000 +158.4576 5.882353 +183.5518 19.117647 +226.4125 6.176471 +242.2938 10.588235 +308.0082 7.058824 +317.713 7.647059 +337.0926 6.764706 +369.0568 47.352941 +390.9786 5.882353 +411.0599 13.823529 +411.0885 8.529412 +417.2314 6.176471 +444.417 7.058824 +630.0031 14.411765 +657.1426 57.352941 +699.1576 100 +699.2135 11.764706 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) +# InChIKey = WTDRDQBEARUVNC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016168000001925975 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0761 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +104.0519 1.024474 +105.0359 3.433884 +105.0588 1.935117 +106.0669 23.999241 +106.0997 1.043445 +107.051 100 +107.0764 1.53671 +107.0829 1.42288 +107.0918 0.910643 +107.1048 0.493265 +107.1226 0.815784 +107.1474 1.384936 +107.6021 0.417378 +108.0607 0.569152 +109.0292 6.146841 +110.0364 2.504269 +111.0398 0.664011 +111.0471 2.29558 +116.0525 3.566686 +117.0292 0.474293 +117.0356 3.149308 +117.0581 0.512237 +117.0648 0.55018 +120.0443 0.664011 +123.0454 11.288181 +133.0508 1.821286 +134.0607 13.659647 +135.0468 4.970594 +135.0692 1.005502 +136.0552 0.720926 +152.0716 0.417378 + +# SampleName = Icariin +# InChI = InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3 +# InChIKey = TZJALUIVHRYQQB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04457999989426753 +# MSLevel = MS2 +# IonizedPrecursorMass = 675.2294 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001010100000100000011101000011010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +160.0231 3.421462 +179.4875 3.11042 +265.0098 3.576983 +367.1186 9.33126 +373.9544 3.11042 +409.1287 7.465008 +513.1773 100 +513.2083 8.709176 +513.2441 7.931571 +517.915 3.888025 +529.1679 12.752722 +592.9934 5.443235 +593.3757 6.065319 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) +# InChIKey = WTDRDQBEARUVNC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016168000001925975 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0761 +# NumPeaks = 106 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +105.0324 0.102018 +106.0664 1.112634 +107.0503 8.059426 +107.0797 0.293302 +107.0999 0.111582 +107.1172 0.079702 +107.1446 0.063761 +109.0302 0.548347 +111.0451 4.287946 +111.0713 0.159403 +116.0499 0.245481 +117.0362 0.086078 +119.0475 0.436765 +123.0442 0.28055 +125.0636 0.143463 +125.0727 0.079702 +134.06 1.737495 +134.0724 0.066949 +134.0897 0.073325 +135.0449 32.387541 +135.067 0.2136 +135.0798 1.106258 +135.1221 0.130711 +135.132 0.086078 +135.1524 0.328371 +135.1854 0.09883 +135.2098 0.117958 +135.2407 0.121146 +135.2702 0.149839 +135.3975 0.08289 +135.456 0.08289 +135.9019 0.070137 +136.0472 0.159403 +137.0592 1.106258 +139.0397 43.963401 +139.0744 1.147703 +139.0928 0.373003 +139.1215 0.133899 +139.1486 0.621672 +139.1901 0.111582 +139.2202 0.133899 +139.2439 0.200848 +139.2645 0.070137 +139.37 0.09883 +139.4347 0.073325 +139.4561 0.070137 +139.5978 0.08289 +139.6623 0.066949 +139.6879 0.070137 +139.7863 0.073325 +139.8048 0.070137 +140.046 0.08289 +140.1596 0.117958 +151.0621 0.092454 +152.0713 100 +152.1072 2.58552 +152.1274 1.21784 +152.1547 0.80658 +152.1853 1.689674 +152.2346 0.306054 +152.2904 0.277362 +152.3268 0.162591 +152.3451 0.143463 +152.4117 0.188096 +152.4368 0.117958 +152.4524 0.188096 +152.48 0.111582 +152.494 0.089266 +152.5328 0.191284 +152.5717 0.105206 +152.6034 0.168967 +152.6574 0.191284 +152.694 0.143463 +152.7516 0.086078 +152.8121 0.137087 +152.8317 0.130711 +152.8548 0.092454 +152.8864 0.079702 +152.9285 0.063761 +153.0293 0.137087 +153.056 0.19766 +153.0675 0.2136 +153.1298 0.079702 +153.1434 0.076514 +153.2168 0.066949 +153.3423 0.08289 +162.0632 0.156215 +163.0395 9.729971 +163.0654 0.137087 +163.0785 0.242293 +163.0995 0.204036 +163.1591 0.095642 +181.05 21.879682 +181.0861 0.551535 +181.1195 0.140275 +181.1421 0.133899 +181.1735 0.188096 +181.3095 0.105206 +181.3885 0.066949 +181.4179 0.086078 +181.4515 0.09883 +181.6419 0.070137 +181.7001 0.070137 +181.9204 0.076514 +182.2312 0.063761 +198.0764 4.036089 + +# SampleName = 8-Chlro-1-tetrahydronorharmanone +# InChI = InChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15) +# InChIKey = ILCLBYYAGZLAGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016587999994044367 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0476 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000100110001001110011010110111010011100001101110010100010010011000111101101101111010011111000000000000000000000000000 +131.0728 1.452565 +143.0738 2.315025 +157.0808 1.588743 +158.0822 9.532456 +164.028 1.588743 +166.04 5.447118 +176.025 1.225601 +178.0407 4.539265 +191.0367 1.452565 +192.0179 1.951884 +192.0409 2.042669 +193.0512 29.641398 +193.086 0.998638 +204.0183 1.54335 +221.0462 100 + +# SampleName = 4'-Hydroxy-5,7-dimethoxyflavanone +# InChI = InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3 +# InChIKey = REBBZOCNEVVAPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038799997691967 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1071 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010110011110011010110101101111000000000000000000000000000 +109.0298 4.64135 +110.0387 13.71308 +119.0492 29.746835 +121.0268 7.594937 +123.0447 7.805907 +125.0589 6.751055 +136.0184 11.603376 +137.0215 6.962025 +138.0295 41.139241 +138.0516 4.219409 +147.0471 9.915612 +153.0554 4.852321 +166.0253 39.029536 +181.0475 100 + +# SampleName = 3 5 7-trihydroxy-4'-methoxyflavone +# InChI = InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 +# InChIKey = SQFSKOYWJBQGKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012103999949886202 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0561 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +102.0865 0.384039 +107.0152 0.243537 +120.0247 0.608842 +128.7475 0.290371 +132.0218 1.283252 +139.7946 0.393406 +149.9964 0.20607 +151.0033 1.067816 +152.6682 0.187336 +162.9954 0.20607 +164.0094 0.290371 +173.0099 0.618209 +176.0129 0.196703 +194.668 0.796178 +217.0032 6.013488 +217.0465 0.337205 +217.6719 0.224803 +228.0403 0.496441 +228.0667 0.281004 +266.2025 0.355939 +283.9741 0.224803 +284.0332 15.155489 +284.0814 1.292619 +284.1364 0.224803 +284.9179 0.252904 +298.0459 0.271637 +299.0548 100 + +# SampleName = (S)-(-)-Perillic acid +# InChI = InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1 +# InChIKey = CDSMSBUVCWHORP-MRVPVSSYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003688000020929394 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.0921 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000000000000001000000000100000000000001100000001000000001000100110100001001011000000000100000001001000110101100111000000000000000000000000000 +118.1612 0.149193 +121.1007 0.976536 +143.5617 0.440798 +146.3944 0.291605 +149.0658 0.278042 +165.0438 0.183101 +165.0915 100 + +# SampleName = 4'-Hydroxy-5,7-dimethoxyflavanone +# InChI = InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3 +# InChIKey = REBBZOCNEVVAPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0023879999275777664 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0925 +# NumPeaks = 83 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010110011110011010110101101111000000000000000000000000000 +104.0247 0.112622 +104.5361 0.047648 +108.0235 0.056311 +117.035 0.701724 +117.0551 0.058477 +118.8546 0.071472 +118.9484 0.058477 +119.0497 100 +119.0811 2.858876 +119.0983 1.823616 +119.1236 0.885818 +119.1508 1.732652 +119.1791 0.366023 +119.2318 0.33137 +119.2561 0.177597 +119.2783 0.301048 +119.3052 0.218747 +119.3348 0.168934 +119.3504 0.147275 +119.3805 0.173265 +119.3884 0.11912 +119.4158 0.142944 +119.4372 0.060643 +119.4572 0.149441 +119.4871 0.233908 +119.5099 0.103959 +119.5469 0.121286 +119.5625 0.216581 +119.5811 0.056311 +119.5951 0.127783 +119.6184 0.069306 +119.6308 0.045482 +119.6383 0.103959 +119.6545 0.05198 +119.6738 0.099627 +119.6858 0.054145 +119.7007 0.069306 +119.7073 0.082301 +119.7236 0.06714 +119.7405 0.069306 +119.7887 0.064974 +119.8156 0.071472 +119.822 0.060643 +119.8669 0.110457 +119.8914 0.054145 +119.9295 0.073638 +119.9502 0.056311 +119.9674 0.06714 +120.0228 0.056311 +120.0398 0.054145 +120.0469 0.084467 +120.0562 0.162436 +120.084 0.06714 +120.1321 0.064974 +120.1442 0.056311 +120.1682 0.056311 +120.2151 0.06714 +120.2279 0.049814 +120.2803 0.054145 +120.2986 0.064974 +120.5096 0.05198 +120.5676 0.05198 +120.6142 0.049814 +120.8882 0.043316 +121.0282 0.394178 +121.881 0.069306 +138.03 0.095296 +141.9619 0.073638 +145.0318 0.073638 +147.0413 0.062809 +149.0229 0.563112 +149.0416 0.064974 +165.0216 0.199255 +173.7805 0.071472 +176.0136 0.064974 +223.0409 0.054145 +225.0466 0.05198 +228.2048 0.064974 +241.0463 0.077969 +268.0369 0.21225 +269.0467 0.121286 +284.0631 0.049814 +297.6477 0.047648 + +# SampleName = haploside D +# InChI = InChI=1S/C30H34O18/c1-9-18(34)22(38)25(41)29(44-9)48-28-23(39)19(35)16(8-43-10(2)31)46-30(28)45-15-7-13(33)17-21(37)24(40)26(47-27(17)20(15)36)11-4-5-12(32)14(6-11)42-3/h4-7,9,16,18-19,22-23,25,28-30,32-36,38-41H,8H2,1-3H3 +# InChIKey = LLPAOCBYQCXXKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038247999896157125 +# MSLevel = MS2 +# IonizedPrecursorMass = 681.1672 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110010001001011100011000111111011110011011110101101111000000000000000000000000000 +131.7555 0.431832 +135.5945 0.411269 +137.9236 0.575776 +222.3841 0.987045 +260.6421 0.59634 +287.1998 0.534649 +289.0363 0.452396 +313.0693 0.760847 +316.0213 1.480568 +329.0283 0.863664 +329.0635 0.637467 +330.0366 3.557475 +330.9744 0.740284 +331.0445 26.609089 +331.0893 0.555213 +331.1353 0.637467 +331.5943 0.65803 +422.9837 0.452396 +444.7369 0.801974 +457.0767 0.843101 +465.6366 0.431832 +517.0948 14.579478 +517.188 0.59634 +517.4545 0.493523 +535.1032 2.426486 +535.1499 0.555213 +584.8757 0.59634 +621.1451 7.053259 +621.2044 0.987045 +639.1606 3.907053 +653.1546 0.781411 +680.141 0.740284 +681.1646 100 + +# SampleName = 4'-Hydroxy-5,7-dimethoxyflavanone +# InChI = InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3 +# InChIKey = REBBZOCNEVVAPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0023879999275777664 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0925 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010110011110011010110101101111000000000000000000000000000 +104.0259 0.074614 +117.0343 0.111921 +119.0494 77.279973 +119.0823 2.313041 +119.1279 0.529083 +119.151 1.081906 +119.19 0.179752 +119.2042 0.149228 +119.2176 0.125488 +119.2501 0.200102 +119.2752 0.094964 +119.2818 0.135662 +119.2965 0.071223 +119.3048 0.10853 +119.3152 0.250975 +119.3317 0.122096 +119.3399 0.125488 +119.3647 0.291674 +119.3841 0.118704 +119.4056 0.139054 +119.4241 0.111921 +119.4444 0.111921 +119.4567 0.139054 +119.4692 0.067831 +119.4786 0.081397 +119.5145 0.111921 +119.5334 0.111921 +119.5617 0.074614 +119.576 0.172969 +119.6021 0.094964 +119.6384 0.149228 +119.6943 0.081397 +119.7725 0.078006 +119.7941 0.084789 +119.8368 0.159403 +119.8616 0.135662 +119.9092 0.084789 +119.9206 0.118704 +119.9566 0.149228 +120.0377 0.098355 +120.0545 0.15262 +120.0741 0.10853 +120.3201 0.08818 +121.0245 0.115313 +145.027 0.583347 +153.0586 0.091572 +160.9024 0.132271 +183.4204 0.105138 +216.681 0.189927 +217.001 2.831948 +217.0316 0.206885 +217.0815 0.094964 +218.8872 0.071223 +248.7621 0.084789 +250.1702 0.186536 +255.0989 0.142445 +267.0676 0.267933 +273.8008 0.128879 +284.0677 0.369679 +297.3868 0.08818 +297.7239 0.071223 +298.2572 0.084789 +298.4742 0.105138 +298.9977 0.094964 +299.0919 100 + +# SampleName = 8-Chlro-1-tetrahydronorharmanone +# InChI = InChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15) +# InChIKey = ILCLBYYAGZLAGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016587999994044367 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0476 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000100110001001110011010110111010011100001101110010100010010011000111101101101111010011111000000000000000000000000000 +101.0399 8.19398 +103.0598 3.595318 +114.0467 7.859532 +115.0552 9.949833 +116.049 1.755853 +117.0557 7.023411 +122.9994 2.090301 +128.0502 11.371237 +129.058 4.180602 +130.0648 100 +130.0953 3.511706 +130.1149 1.923077 +131.072 19.314381 +140.048 14.464883 +141.0551 14.381271 +142.0591 3.428094 +143.0721 13.377926 +149.0145 9.531773 +150.0109 1.923077 +151.0136 1.672241 +156.0663 5.685619 +157.076 18.645485 +158.0819 31.688963 +158.1199 1.839465 +164.024 23.829431 +191.0313 1.839465 +192.0353 2.090301 +192.0506 1.923077 + +# SampleName = Pectolinarin +# InChI = InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3 +# InChIKey = DUXQKCCELUKXOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005612000109067594 +# MSLevel = MS2 +# IonizedPrecursorMass = 621.1825 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +186.9772 3.745318 +188.0112 4.681648 +253.9184 5.05618 +297.0348 5.430712 +298.0338 5.05618 +298.0511 4.494382 +313.0704 100 +313.1231 6.179775 +338.4266 4.868914 +374.9914 14.044944 +375.7132 3.932584 +423.355 5.243446 +557.1652 3.745318 +564.4238 3.932584 + +# SampleName = 8-Chlro-1-tetrahydronorharmanone +# InChI = InChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15) +# InChIKey = ILCLBYYAGZLAGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06458800001496456 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0330 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000100110001001110011010110111010011100001101110010100010010011000111101101101111010011111000000000000000000000000000 +175.2134 1.992032 +185.2403 1.752988 +205.8704 1.832669 +218.0132 2.071713 +218.9634 2.310757 +219.0317 100 + +# SampleName = 3-Hydroxy-3',4',5'-trimethoxyflavone +# InChI = InChI=1S/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3 +# InChIKey = MWFLTXAQDCOKEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01223199996047697 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0874 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010111011110011010100101101111000000000000000000000000000 +138.3904 0.799391 +210.0293 1.294252 +225.0466 0.875523 +234.9555 0.989722 +246.4758 0.951656 +248.1907 1.903312 +254.0351 1.103921 +269.0461 1.522649 +281.6074 0.799391 +284.0737 0.875523 +297.0393 19.527979 +297.0903 0.799391 +312.0632 83.51732 +312.0997 2.550438 +312.1293 0.799391 +312.2271 0.951656 +312.4358 0.837457 +312.5167 0.837457 +312.5514 1.332318 +313.3799 1.141987 +317.4586 2.169775 +327.0865 100 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) +# InChIKey = WTDRDQBEARUVNC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03183200001899422 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.0615 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +106.0393 13.080169 +107.0532 9.704641 +108.0199 43.459916 +109.0281 70.464135 +122.0368 23.628692 +123.0501 15.189873 +134.0382 100 +135.0442 52.742616 + +# SampleName = Carbobenzoxy-L-asparagine +# InChI = InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1 +# InChIKey = FUCKRCGERFLLHP-SECBINFHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.004452000041510473 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.0830 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000000000000000001010000000001110010100000010100111100001010001001000011000001110101010001101111111011111000000000000000000000000000 +113.0358 100 +113.0726 4.755614 +114.0181 13.077939 +157.0254 4.887715 +158.6541 4.359313 +170.1666 10.700132 +174.2803 3.566711 +206.2071 3.30251 +214.3391 3.43461 + +# SampleName = Robinetin trimethyl ether +# InChI = InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3 +# InChIKey = NJNGYVOYOVPWBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02685200001906196 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0823 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +104.7684 0.142611 +117.0349 0.225801 +144.0224 0.202032 +153.1647 0.213916 +154.6954 0.148553 +186.0261 0.136669 +192.1455 0.225801 +198.2797 0.237685 +199.9839 0.136669 +206.1631 0.231743 +211.0357 0.160437 +214.0316 0.505081 +242.0185 0.55856 +261.0661 0.154495 +270.0153 0.683344 +272.4063 0.219859 +283.1568 0.130727 +285.0372 0.570444 +299.0268 0.154495 +299.0506 0.350585 +299.0742 0.136669 +312.9908 0.148553 +313.0333 6.15604 +313.0841 0.582328 +313.1924 0.124785 +313.9668 0.136669 +327.0414 0.445659 +327.0634 0.124785 +328.0579 12.151643 +328.122 0.27928 +328.1456 0.237685 +328.1884 0.172322 +328.6362 0.178264 +328.7238 0.184206 +341.0073 0.172322 +341.1786 0.184206 +342.3345 0.172322 +342.9778 0.136669 +343.0174 0.433775 +343.0814 100 + +# SampleName = Limocitrin +# InChI = InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 +# InChIKey = IBXCKSUZOFKGSB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.008592000028784241 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0616 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +110.0001 0.757731 +124.9908 0.53246 +131.5369 0.573418 +139.0039 0.450543 +148.1172 0.430063 +149.015 0.430063 +149.0313 0.450543 +164.9853 0.737252 +165.9887 0.983002 +171.0496 0.77821 +175.0001 1.085398 +177.9923 1.167315 +178.9901 0.450543 +187.0365 2.785173 +192.0012 0.430063 +193.9898 0.430063 +200.4597 0.53246 +203.0231 0.430063 +204.034 0.491501 +204.049 0.696293 +218.0494 0.942044 +228.0205 0.614376 +232.0418 0.593897 +232.0579 0.51198 +257.0429 0.409584 +270.0243 0.819169 +271.0281 1.126357 +273.0398 1.372107 +276.9316 0.573418 +285.0269 0.737252 +285.0421 0.552939 +286.0162 0.614376 +286.0527 1.372107 +287.0154 1.597379 +301.0337 0.798689 +314.8345 1.003481 +315.0142 14.908867 +315.0666 0.655335 +315.9199 0.430063 +329.0217 0.696293 +329.9558 0.737252 +329.9773 0.757731 +330.0375 100 +330.0908 5.959451 +330.1297 1.146836 +330.1673 1.228753 +330.2102 0.901085 +330.2624 0.450543 +330.4015 0.471022 +330.4357 1.003481 +330.4645 0.675814 +330.5143 0.552939 +330.5374 0.450543 +330.5688 0.880606 +330.6636 1.29019 +330.7198 0.655335 +331.1083 0.614376 +331.2193 0.53246 +345.063 10.260086 + +# SampleName = Robinetin trimethyl ether +# InChI = InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3 +# InChIKey = NJNGYVOYOVPWBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02685200001906196 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0823 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +102.1325 0.612209 +135.0141 0.472276 +158.0323 0.682176 +160.0103 0.647193 +177.0164 0.612209 +186.0345 0.664684 +211.0439 0.647193 +214.0284 1.34686 +224.0536 0.384817 +242.0234 4.198006 +253.0542 0.402309 +270.0178 3.375896 +281.0088 0.454784 +282.0541 0.752143 +283.0231 1.014518 +283.2562 0.612209 +284.0309 0.699668 +285.0424 4.880182 +295.0173 0.419801 +296.7585 0.419801 +297.0322 0.367326 +298.0068 0.769634 +299.0578 3.568305 +300.0544 0.489767 +309.0282 0.437292 +313.0349 100 +313.0889 2.256428 +313.1351 0.472276 +313.1524 0.419801 +313.1971 1.591744 +313.3145 0.524751 +313.3508 0.559734 +313.4079 0.734651 +313.4458 0.769634 +313.5204 1.416827 +313.5674 0.454784 +313.6403 0.577226 +313.7582 0.489767 +313.8791 0.437292 +313.9208 0.524751 +314.0324 0.419801 +314.0533 0.437292 +314.1917 0.472276 +315.0289 0.769634 +327.0526 2.676229 +328.0585 95.994403 +328.152 2.186461 +328.1828 0.524751 +328.2267 1.34686 +328.2657 0.682176 +328.3275 0.507259 +328.3562 0.402309 +328.4389 0.734651 +328.4787 0.384817 +328.5377 0.472276 +328.7724 0.769634 +328.9025 0.419801 +328.9865 0.367326 +329.2109 0.367326 +329.3793 0.384817 +339.7071 0.752143 +342.989 0.524751 +343.0801 41.15795 + +# SampleName = Thermopsoside, crotonoyl +# InChI = InChI=1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+ +# InChIKey = OAZSPRBLFZZMMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.050271999953110935 +# MSLevel = MS2 +# IonizedPrecursorMass = 529.1351 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +255.0288 1.795264 +283.0234 5.500382 +284.038 3.208556 +285.0399 1.909855 +298.05 2.902979 +299.0546 100 +299.0887 1.145913 +299.1089 3.590527 +299.145 0.91673 +299.2108 1.260504 +299.2715 1.336898 +299.3775 0.91673 +299.8347 0.993125 +313.0391 2.330023 +341.0652 3.017571 +365.072 0.763942 +365.2653 0.954927 +429.0848 0.91673 +443.095 0.993125 +461.1122 0.993125 +514.1104 11.000764 +514.1454 2.139037 +529.1335 98.930481 + +# SampleName = Pectolinarin +# InChI = InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3 +# InChIKey = DUXQKCCELUKXOE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.005612000109067594 +# MSLevel = MS2 +# IonizedPrecursorMass = 621.1825 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +117.0376 7.407407 +146.6823 6.734007 +217.0125 14.814815 +226.4726 8.417508 +234.9496 11.111111 +283.0278 18.855219 +298.0467 100 +313.071 62.289562 +313.1079 10.10101 +395.1362 8.417508 +403.2711 7.744108 +422.6186 10.43771 +435.3602 8.754209 +576.3991 8.754209 +618.9252 6.734007 + +# SampleName = Trifolirhizin +# InChI = InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 +# InChIKey = VGSYCWGXBYZLLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.027095999996618048 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.1286 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000011001000000001000001000000000110000011100001010010001000100110000001001011100011000011110011110001011010101001111000000000000000000000000000 +285.0748 100 +285.1215 4.291845 + +# SampleName = 3-(2-Naphthyl)-D-alanine +# InChI = InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16) +# InChIKey = JPZXHKDZASGCLU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.1019 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000010011000001100000000011011000010000000100001100101100111111011111000000000000000000000000000 +128.0585 0.908844 +129.0695 5.168204 +143.0857 2.712968 +151.0544 0.44764 +152.0625 1.2344 +153.0689 21.405317 +153.1049 0.732501 +155.0866 1.044493 +157.0643 29.408573 +157.0944 0.922409 +157.1817 0.339121 +170.0958 100 +170.1323 3.052089 +170.159 0.84102 +170.1791 0.854585 +170.2159 1.2344 +170.2538 0.434075 +170.2748 0.284862 +170.4117 0.39338 +171.0753 0.569723 +181.0646 20.7949 +181.1018 0.623983 +181.1235 0.339121 +199.0743 12.154097 +199.1143 0.583288 +216.101 4.218665 +216.1464 0.284862 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015327999989267482 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0339 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +123.0441 12.159329 +133.0276 17.819706 +151.0389 7.756813 +179.034 100 + +# SampleName = haploside D +# InChI = InChI=1S/C30H34O18/c1-9-18(34)22(38)25(41)29(44-9)48-28-23(39)19(35)16(8-43-10(2)31)46-30(28)45-15-7-13(33)17-21(37)24(40)26(47-27(17)20(15)36)11-4-5-12(32)14(6-11)42-3/h4-7,9,16,18-19,22-23,25,28-30,32-36,38-41H,8H2,1-3H3 +# InChIKey = LLPAOCBYQCXXKS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.038247999896157125 +# MSLevel = MS2 +# IonizedPrecursorMass = 681.1672 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110010001001011100011000111111011110011011110101101111000000000000000000000000000 +120.8462 0.437409 +139.005 2.541137 +141.0111 0.687357 +164.9841 1.103937 +165.9902 1.333056 +166.9983 0.645699 +177.0173 0.499896 +190.0343 0.437409 +195.0835 0.499896 +199.8255 0.62487 +204.0375 0.541554 +205.0183 0.499896 +211.0389 0.645699 +219.0344 0.937305 +232.0557 0.41658 +258.0455 0.749844 +259.0253 0.978963 +260.4549 0.499896 +271.0157 0.541554 +272.033 0.853989 +272.6805 0.437409 +285.0433 0.937305 +287.0087 0.604041 +299.7569 0.437409 +301.0335 1.832951 +303.0281 0.791502 +303.0524 0.916476 +311.0613 0.458238 +313.0704 0.937305 +315.0134 1.85378 +315.0525 0.708186 +316.0219 10.851906 +316.0585 0.791502 +324.0503 0.458238 +329.025 4.436576 +329.0699 0.687357 +330.0359 34.701104 +330.0942 0.479067 +330.1178 0.916476 +330.1935 0.687357 +330.5069 0.541554 +330.9629 0.520725 +331.0453 100 +331.0918 4.019996 +331.139 1.749635 +331.1607 0.687357 +331.2001 0.562383 +331.2256 0.937305 +331.2934 0.541554 +331.3933 0.62487 +331.4277 0.437409 +331.4969 0.770673 +331.5601 0.729015 +331.6031 0.458238 +331.6229 0.687357 +331.6548 0.458238 +331.7774 0.83316 +332.0326 0.687357 +332.1661 0.479067 +332.281 0.499896 +354.0545 0.458238 +357.0563 0.583212 +373.0675 0.583212 +385.0833 0.499896 +442.0412 0.458238 +457.0781 1.083108 +458.0737 0.458238 +475.0829 2.416163 +502.1328 0.479067 +517.0951 5.103104 +517.1247 1.208082 +527.4164 0.729015 +535.1107 0.853989 +621.1449 2.874401 +639.1572 1.291398 +660.541 0.520725 +681.1666 1.874609 + +# SampleName = 3,7-Dihydroxy-3',4'-dimethoxyflavone +# InChI = InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 +# InChIKey = LTSJJOKAWSCMBC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01416799995013207 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0863 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +123.0435 2.875817 +299.0463 3.267974 +315.086 100 + +# SampleName = Thermopsoside, crotonoyl +# InChI = InChI=1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+ +# InChIKey = OAZSPRBLFZZMMR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.050271999953110935 +# MSLevel = MS2 +# IonizedPrecursorMass = 529.1351 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +116.9582 1.399491 +149.9916 1.653944 +241.0055 1.335878 +255.0303 47.582697 +255.0737 1.399491 +255.0856 1.335878 +256.0327 2.099237 +266.0023 1.335878 +268.0338 2.226463 +269.0455 6.552163 +283.023 85.877863 +283.0638 7.569975 +283.0946 3.435115 +283.1311 1.526718 +283.1785 1.335878 +283.2577 2.099237 +284.0309 76.653944 +284.065 1.97201 +284.0832 1.590331 +284.6782 1.399491 +284.739 1.526718 +285.0394 15.648855 +285.0928 1.590331 +297.0413 21.628499 +297.0574 2.226463 +298.0502 17.620865 +299.0551 100 +299.1102 4.3257 +299.1333 1.844784 +299.2125 2.226463 +311.0511 2.480916 +313.031 20.356234 +327.0515 2.16285 +340.06 1.463104 +385.0601 1.335878 +428.0742 3.117048 +429.0815 7.188295 +445.0788 1.272265 +446.0948 1.590331 +495.0885 1.335878 +497.0862 2.226463 +514.1059 13.231552 +514.1233 2.989822 +514.149 2.417303 + +# SampleName = Demethoxycentaureidin 7-O-rutinoside +# InChI = InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-18-21(33)24(36)26(38)29(45-18)44-17-8-16-19(22(34)27(17)40-3)13(31)7-14(43-16)11-4-5-12(30)15(6-11)39-2/h4-8,10,18,20-21,23-26,28-30,32-38H,9H2,1-3H3 +# InChIKey = PYPKJBUJNZMSTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03899199987245083 +# MSLevel = MS2 +# IonizedPrecursorMass = 639.1920 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +331.0794 80.842912 +493.1352 100 +639.1951 56.321839 + +# SampleName = 11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one +# InChI = InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29) +# InChIKey = DRVRFMGQMHIZLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007596000045850815 +# MSLevel = MS2 +# IonizedPrecursorMass = 483.1906 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000110000000000000000001000000000000000010001000001001111010000111001111000011110101110011110001111110001110000110011000111111111111111111111111000000000000000000000000000 +165.0893 5.225864 +447.2278 1.284322 +483.1901 100 + +# SampleName = Genistein -7-O-Glc-Xyl, Acetate +# InChI = InChI=1S/C42H44O22/c1-18(43)55-27-11-9-26(10-12-27)29-15-52-30-13-28(14-31(56-19(2)44)34(30)35(29)51)63-42-40(62-25(8)50)38(60-23(6)48)36(58-21(4)46)33(64-42)17-54-41-39(61-24(7)49)37(59-22(5)47)32(16-53-41)57-20(3)45/h9-15,32-33,36-42H,16-17H2,1-8H3 +# InChIKey = PWNURKDPPRSGQU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.51999936660286E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 901.2397 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001001100110000001001011110001000111011011110011011110101101111000000000000000000000000000 +109.0291 2.261048 +139.0376 100 +139.0697 5.344296 +139.0992 2.158273 +157.0487 44.501542 +199.0567 4.419322 +271.062 7.708119 +313.069 45.220966 + +# SampleName = Haploperoside C Acetate +# InChI = InChI=1S/C34H40O19/c1-14-27(45-15(2)35)29(47-17(4)37)31(49-19(6)39)33(44-14)43-13-25-28(46-16(3)36)30(48-18(5)38)32(50-20(7)40)34(53-25)52-24-12-22-21(11-23(24)42-8)9-10-26(41)51-22/h9-12,14,25,27-34H,13H2,1-8H3 +# InChIKey = SRRSXTUHQTVABO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04493999995247577 +# MSLevel = MS2 +# IonizedPrecursorMass = 753.2237 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000100110000001001001100001000111011011110011011110101101111000000000000000000000000000 +111.0447 12.879581 +153.0537 100 +153.0814 3.560209 +153.0946 2.198953 +171.06 5.235602 +193.0513 4.502618 +213.0764 29.005236 +273.056 2.408377 +273.0969 49.73822 +273.1446 2.198953 +399.1317 5.026178 +591.1671 6.701571 +753.2272 9.842932 + +# SampleName = PIPERINE +# InChI = InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +# InChIKey = MXXWOMGUGJBKIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030531999982486013 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001100000010110000010001011110001000111110001101111000011000000011000001111101011111111011111000000000000000000000000000 +112.0758 1.62069 +115.0542 3.12069 +135.0431 7.844828 +135.0633 0.568966 +143.0473 2.051724 +150.0929 0.793103 +151.0988 0.775862 +159.0463 0.982759 +161.0576 0.5 +171.043 2.241379 +173.061 1.396552 +185.0913 0.724138 +201.0539 57.241379 +201.0923 2.775862 +201.1839 0.534483 +201.4442 0.37931 +201.7424 0.482759 +203.0649 0.810345 +215.1016 0.482759 +215.1157 0.344828 +286.1426 100 + +# SampleName = 3',7-Dimethoxy-3-hydroxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 +# InChIKey = PFMGWOVPHHEHAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +228.076 2.752671 +284.0699 1.520131 +299.09 100 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015327999989267482 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0339 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +105.0335 14.371257 +123.0438 100 +133.0277 58.083832 +150.029 23.952096 +179.0319 13.173653 + +# SampleName = Genistein -7-O-Glc-Xyl, Acetate +# InChI = InChI=1S/C42H44O22/c1-18(43)55-27-11-9-26(10-12-27)29-15-52-30-13-28(14-31(56-19(2)44)34(30)35(29)51)63-42-40(62-25(8)50)38(60-23(6)48)36(58-21(4)46)33(64-42)17-54-41-39(61-24(7)49)37(59-22(5)47)32(16-53-41)57-20(3)45/h9-15,32-33,36-42H,16-17H2,1-8H3 +# InChIKey = PWNURKDPPRSGQU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 959.2457 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000001000100000000000010000000011010001001100110000001001011110001000111011011110011011110101101111000000000000000000000000000 +181.0564 2.801462 +311.0524 15.225335 +353.0654 12.423873 +362.6755 3.16687 +368.7884 3.16687 +463.0008 3.65408 +630.915 3.410475 +631.0219 4.506699 +719.9777 2.679659 +755.1688 5.481121 +773.1786 3.65408 +803.879 4.263094 +806.0169 7.308161 +806.9759 3.897686 +815.194 15.834348 +857.211 100 +857.3168 3.410475 +857.6125 2.557856 +899.1858 5.359318 +917.2447 2.923264 +959.2423 5.481121 + +# SampleName = 2',3'-Dideoxyadenosine +# InChI = InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13) +# InChIKey = WVXRAFOPTSTNLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -6.559999690125551E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1142 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110111100001110001110010001000111100001101110011011011101011100101001101111011111011111000000000000000000000000000 +119.0344 3.299941 +136.0613 100 +136.0974 2.887448 +136.1179 0.648203 +136.1287 0.766058 +136.169 1.208014 + +# SampleName = 3-(2-Naphthyl)-D-alanine +# InChI = InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16) +# InChIKey = JPZXHKDZASGCLU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.1019 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000010011000001100000000011011000010000000100001100101100111111011111000000000000000000000000000 +115.0538 0.641527 +127.055 1.642935 +128.0615 5.492098 +129.0697 36.222813 +129.0985 0.891879 +129.1177 0.610233 +129.1747 0.375528 +137.9467 0.328587 +141.0717 1.298701 +143.0848 14.598654 +151.0548 0.719762 +152.0624 3.958692 +153.0697 100 +153.0952 0.954467 +153.1044 1.549053 +153.1156 0.797997 +153.1268 1.314348 +153.1518 0.485057 +153.1842 1.40823 +153.227 0.344234 +153.3954 0.375528 +153.4853 0.328587 +154.0701 0.46941 +155.0853 1.533406 +157.0645 13.565952 +157.1043 0.531998 +168.0794 0.500704 +169.0869 0.406822 +170.0959 45.79878 +170.1329 1.329995 +170.1641 0.31294 +170.2167 0.359881 +181.0643 3.817869 +199.0735 0.359881 + +# SampleName = 3,7-Dihydroxy-3',4'-dimethoxyflavone +# InChI = InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 +# InChIKey = LTSJJOKAWSCMBC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01416799995013207 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0863 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +271.0613 13.452915 +299.0549 47.982063 +300.0662 19.282511 +315.0852 100 + +# SampleName = Demethoxycentaureidin 7-O-rutinoside +# InChI = InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-18-21(33)24(36)26(38)29(45-18)44-17-8-16-19(22(34)27(17)40-3)13(31)7-14(43-16)11-4-5-12(30)15(6-11)39-2/h4-8,10,18,20-21,23-26,28-30,32-38H,9H2,1-3H3 +# InChIKey = PYPKJBUJNZMSTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03899199987245083 +# MSLevel = MS2 +# IonizedPrecursorMass = 639.1920 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +331.0813 100 +493.1287 15.461847 + +# SampleName = 11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one +# InChI = InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29) +# InChIKey = DRVRFMGQMHIZLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007596000045850815 +# MSLevel = MS2 +# IonizedPrecursorMass = 483.1906 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000110000000000000000001000000000000000010001000001001111010000111001111000011110101110011110001111110001110000110011000111111111111111111111111000000000000000000000000000 +105.0739 1.51715 +150.0635 3.693931 +165.0898 34.366755 +165.1282 1.912929 +447.2121 9.366755 +483.19 100 + +# SampleName = Demethoxycentaureidin 7-O-rutinoside +# InChI = InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-18-21(33)24(36)26(38)29(45-18)44-17-8-16-19(22(34)27(17)40-3)13(31)7-14(43-16)11-4-5-12(30)15(6-11)39-2/h4-8,10,18,20-21,23-26,28-30,32-38H,9H2,1-3H3 +# InChIKey = PYPKJBUJNZMSTH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03899199987245083 +# MSLevel = MS2 +# IonizedPrecursorMass = 639.1920 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +316.0571 30.859375 +331.0812 100 +331.1303 6.835938 + +# SampleName = PIPERINE +# InChI = InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +# InChIKey = MXXWOMGUGJBKIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030531999982486013 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001100000010110000010001011110001000111110001101111000011000000011000001111101011111111011111000000000000000000000000000 +103.0527 3.963415 +105.0299 1.219512 +112.0741 0.846883 +115.0538 100 +115.0819 4.742547 +115.0948 0.948509 +115.1119 0.982385 +115.1524 1.422764 +117.0342 1.287263 +117.0661 2.405149 +122.0979 1.084011 +127.0547 2.574526 +129.0687 1.287263 +135.0432 21.341463 +135.0625 0.745257 +143.0481 31.063686 +143.0846 1.151762 +150.09 0.779133 +151.0945 0.982385 +159.0428 3.895664 +171.0437 8.468835 +173.0575 0.813008 +201.0525 6.334688 + +# SampleName = Haploperoside C Acetate +# InChI = InChI=1S/C34H40O19/c1-14-27(45-15(2)35)29(47-17(4)37)31(49-19(6)39)33(44-14)43-13-25-28(46-16(3)36)30(48-18(5)38)32(50-20(7)40)34(53-25)52-24-12-22-21(11-23(24)42-8)9-10-26(41)51-22/h9-12,14,25,27-34H,13H2,1-8H3 +# InChIKey = SRRSXTUHQTVABO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04493999995247577 +# MSLevel = MS2 +# IonizedPrecursorMass = 753.2237 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000100110000001001001100001000111011011110011011110101101111000000000000000000000000000 +111.0429 50.630456 +153.0549 100 +153.095 3.976722 +169.0538 2.42483 +175.0289 2.036857 +213.0725 5.819593 +273.0962 11.154219 + +# SampleName = PIPERINE +# InChI = InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +# InChIKey = MXXWOMGUGJBKIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.030531999982486013 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.1438 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001100000010110000010001011110001000111110001101111000011000000011000001111101011111111011111000000000000000000000000000 +112.0752 6.847802 +114.0888 0.574332 +115.0543 9.962448 +115.0825 0.463883 +117.069 0.72896 +121.0501 0.508063 +127.0633 0.552242 +135.0436 23.613872 +135.0719 0.949856 +143.0485 14.844268 +143.0847 0.839408 +150.0933 0.640601 +151.0932 1.722995 +151.1022 0.68478 +159.0437 2.982107 +171.0453 8.460349 +173.0582 5.58869 +187.0769 0.508063 +201.0538 100 +201.0927 3.49017 +201.1196 2.12061 +201.1544 0.905677 +201.1875 0.861498 +201.3912 0.530152 +201.4098 0.463883 +258.1544 0.441794 +286.1414 7.422134 + +# SampleName = Liquiritin +# InChI = InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2 +# InChIKey = DEMKZLAVQYISIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04171599999835962 +# MSLevel = MS2 +# IonizedPrecursorMass = 419.1337 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +137.0259 15.555556 +147.0413 8.888889 +257.0802 100 + +# SampleName = 3-(2-Naphthyl)-D-alanine +# InChI = InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16) +# InChIKey = JPZXHKDZASGCLU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004655999987335235 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.1019 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000010011000001100000000011011000010000000100001100101100111111011111000000000000000000000000000 +101.0404 0.773015 +102.0437 1.581167 +102.0488 0.773015 +115.0543 6.6409 +126.0446 0.983837 +127.0537 30.182713 +127.0967 0.773015 +128.0616 85.699227 +128.0846 0.878426 +128.0933 2.108222 +128.1128 1.8974 +128.1671 1.124385 +129.0692 32.46662 +129.0934 0.878426 +129.1029 0.878426 +141.0692 11.876318 +142.0732 0.702741 +143.0704 1.264933 +143.0853 3.373155 +150.0475 2.529866 +151.0537 17.252284 +152.0621 100 +152.0966 3.056922 +152.1147 1.405481 +152.1751 1.089248 +153.0689 76.528461 +153.0984 0.737878 +153.1081 0.808152 +153.1229 1.370344 +153.1822 0.878426 +154.0689 2.354181 +167.0756 0.737878 +168.0821 3.267744 +169.0897 0.808152 + +# SampleName = 3',7-Dimethoxy-3-hydroxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 +# InChIKey = PFMGWOVPHHEHAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +118.0451 2.318548 +135.0448 3.125 +137.0628 3.225806 +151.0362 4.737903 +213.0579 3.225806 +228.0748 4.133065 +256.0704 14.21371 +267.0631 2.016129 +284.0651 11.491935 +284.0848 2.016129 +299.0895 100 + +# SampleName = 3,7-Dihydroxy-3',4'-dimethoxyflavone +# InChI = InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 +# InChIKey = LTSJJOKAWSCMBC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01416799995013207 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.0863 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +137.0236 40 +149.0232 16.296296 +197.0604 24.444444 +243.0691 20 +253.0391 23.703704 +253.0606 25.185185 +254.0549 27.407407 +271.0581 44.444444 +271.0648 35.555556 +299.053 100 + +# SampleName = 11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one +# InChI = InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29) +# InChIKey = DRVRFMGQMHIZLI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007596000045850815 +# MSLevel = MS2 +# IonizedPrecursorMass = 483.1906 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000110000000000000000001000000000000000010001000001001111010000111001111000011110101110011110001111110001110000110011000111111111111111111111111000000000000000000000000000 +105.0714 6.680441 +133.0655 6.336088 +134.0662 1.446281 +134.077 2.68595 +135.0447 2.823691 +135.0791 6.61157 +149.0611 1.928375 +150.0652 28.236915 +160.0733 5.716253 +165.0897 100 +165.1288 3.787879 +216.1092 2.961433 +283.1321 1.859504 +297.1458 1.37741 +336.1171 1.37741 +431.1858 1.721763 +447.2156 5.785124 +483.1845 3.719008 +483.2193 1.446281 + +# SampleName = 3',7-Dimethoxy-3-hydroxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 +# InChIKey = PFMGWOVPHHEHAL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4.520000516095024E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0914 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +107.0479 18.181818 +108.0203 35.53719 +122.0362 8.677686 +128.0518 9.090909 +129.0694 23.140496 +135.0416 39.669421 +137.0568 14.46281 +139.0489 8.677686 +150.0353 11.157025 +151.039 100 +152.0632 10.330579 +154.0796 8.677686 +157.0668 16.115702 +163.0386 8.677686 +168.0554 14.049587 +169.0636 20.247934 +182.0752 10.330579 +184.0533 10.743802 +185.0575 21.900826 +197.0631 12.809917 +199.0758 27.68595 +210.0704 20.247934 +211.0726 16.942149 +213.0538 83.884298 +225.0525 11.983471 +227.0692 84.710744 +228.0817 47.107438 +241.0542 12.809917 +255.0697 21.900826 +256.0705 82.644628 +267.0642 19.834711 +284.0708 8.677686 +299.0899 13.22314 + +# SampleName = Haploperoside C Acetate +# InChI = InChI=1S/C34H40O19/c1-14-27(45-15(2)35)29(47-17(4)37)31(49-19(6)39)33(44-14)43-13-25-28(46-16(3)36)30(48-18(5)38)32(50-20(7)40)34(53-25)52-24-12-22-21(11-23(24)42-8)9-10-26(41)51-22/h9-12,14,25,27-34H,13H2,1-8H3 +# InChIKey = SRRSXTUHQTVABO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04493999995247577 +# MSLevel = MS2 +# IonizedPrecursorMass = 753.2237 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000100110000001001001100001000111011011110011011110101101111000000000000000000000000000 +111.0431 100 +111.0782 3.381014 +153.0531 45.123537 + +# SampleName = L-Cysteic acid +# InChI = InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) +# InChIKey = XVOYSCVBGLVSOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01732400002651957 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9972 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001011100101100000101000100000001001000101000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +106.9808 0.114258 +121.9915 0.354802 +122.9775 0.360815 +124.0258 0.099224 +129.0802 0.102231 +135.8507 0.072163 +149.9849 0.574298 +150.0219 0.120272 +150.9427 0.078177 +150.9704 30.982019 +151.0087 0.911059 +151.0556 0.207469 +151.0834 0.493114 +151.106 0.072163 +151.1228 0.07517 +151.1523 0.168381 +151.1705 0.129292 +151.2292 0.126285 +151.2544 0.078177 +151.2783 0.108245 +151.2995 0.132299 +151.3366 0.129292 +151.3705 0.060136 +151.4235 0.090204 +151.4496 0.15034 +151.472 0.066149 +151.4952 0.087197 +151.5565 0.111251 +151.6176 0.087197 +151.6519 0.168381 +151.7227 0.066149 +151.8841 0.069156 +166.9984 0.138313 +167.2384 0.276625 +167.9676 0.153347 +167.9969 100 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032672000031652715 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.0193 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +105.0329 4.329178 +121.0309 0.455703 +131.0081 0.455703 +133.0301 7.65313 +133.059 0.281464 +149.0274 0.696958 +176.0134 1.353706 +177.019 100 + +# SampleName = Liquiritin +# InChI = InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2 +# InChIKey = DEMKZLAVQYISIA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006283999994138867 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.1191 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +119.0492 2.409791 +132.8763 0.252334 +135.0081 3.356043 +255.0661 70.085794 +255.1162 2.485491 +255.1383 0.567752 +255.1508 0.769619 +255.1763 0.353268 +255.2139 0.832702 +255.2704 0.378501 +255.3182 0.328034 +255.3835 0.340651 +255.4406 0.378501 +255.5079 0.492051 +255.6379 0.264951 +255.6791 0.328034 +255.7576 0.315418 +256.0663 0.454201 +311.3334 0.416351 +334.9908 0.479435 +357.1267 0.403735 +417.1177 100 + +# SampleName = 3-(2-Naphthyl)-D-alanine +# InChI = InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16) +# InChIKey = JPZXHKDZASGCLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05265600000825543 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.0873 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000010011000001100000000011011000010000000100001100101100111111011111000000000000000000000000000 +117.523 1.270718 +133.9466 1.98895 +141.0693 10.662983 +141.1047 1.160221 +153.0709 49.668508 +168.0793 3.535912 +170.0974 32.430939 +170.1203 1.767956 +176.9102 2.044199 +197.061 98.121547 +197.1014 2.541436 +197.126 1.712707 +197.1892 1.21547 +197.4559 1.546961 +204.1495 2.209945 +205.4465 4.364641 +214.0859 100 + +# SampleName = 3,7-Dihydroxy-3',4'-dimethoxyflavone +# InChI = InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 +# InChIKey = LTSJJOKAWSCMBC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799994263056 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.0717 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +117.018 0.282646 +127.0567 0.607688 +129.1838 0.960995 +171.0393 0.579423 +183.0378 0.395704 +199.0418 0.635953 +235.7827 0.452233 +253.1109 0.692482 +255.0292 2.204635 +255.0479 0.49463 +269.0474 0.763143 +283.0206 4.352742 +287.2351 0.31091 +297.0417 2.671001 +297.5851 0.353307 +298.0476 14.217072 +298.1076 0.339175 +298.1232 0.381572 +298.1479 0.31091 +298.6395 0.480497 +313.0214 0.381572 +313.0711 100 + +# SampleName = 11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one +# InChI = InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29) +# InChIKey = DRVRFMGQMHIZLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04040400000349109 +# MSLevel = MS2 +# IonizedPrecursorMass = 481.1760 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000110000000000000000001000000000000000010001000001001111010000111001111000011110101110011110001111110001110000110011000111111111111111111111111000000000000000000000000000 +103.7985 1.52856 +127.533 1.126307 +141.0133 2.695093 +147.8707 0.925181 +234.0483 1.367659 +234.9779 2.37329 +273.2776 1.810137 +312.0821 1.649236 +316.9761 3.419147 +317.0902 0.804505 +399.0076 0.884956 +442.5028 1.166533 +481.1736 100 + +# SampleName = Haploperoside C Acetate +# InChI = InChI=1S/C34H40O19/c1-14-27(45-15(2)35)29(47-17(4)37)31(49-19(6)39)33(44-14)43-13-25-28(46-16(3)36)30(48-18(5)38)32(50-20(7)40)34(53-25)52-24-12-22-21(11-23(24)42-8)9-10-26(41)51-22/h9-12,14,25,27-34H,13H2,1-8H3 +# InChIKey = SRRSXTUHQTVABO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 811.2297 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000100110000001001001100001000111011011110011011110101101111000000000000000000000000000 +101.5995 2.471679 +107.0863 6.07621 +134.8419 2.471679 +134.8614 2.574665 +191.0385 5.870237 +208.7993 4.222451 +240.7258 4.016478 +308.3784 4.016478 +314.4692 2.677652 +428.1882 2.162719 +454.3881 3.707518 +454.4325 2.883625 +469.7368 2.780639 +470.2938 3.192585 +492.9176 2.368692 +504.9933 2.368692 +511.3772 2.677652 +544.9852 3.192585 +605.4006 4.325438 +712.8361 11.122554 +729.1287 2.780639 +737.1449 3.604531 +737.1802 3.913491 +737.5323 4.222451 +751.2064 8.650875 +751.2541 2.471679 +769.2199 3.604531 +811.2278 100 + +# SampleName = 3',7-Dimethoxy-3-hydroxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 +# InChIKey = PFMGWOVPHHEHAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +147.5736 2.242152 +156.4859 1.883408 +210.0327 1.883408 +211.0411 2.06278 +225.0574 2.780269 +226.0684 5.022422 +239.03 2.780269 +253.0673 3.318386 +254.0546 11.838565 +276.4034 3.318386 +282.0522 19.282511 +297.0732 100 + +# SampleName = L-Cysteic acid +# InChI = InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) +# InChIKey = XVOYSCVBGLVSOL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01732400002651957 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.9972 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001011100101100000101000100000001001000101000010100001010100001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +106.9802 4.587525 +119.0988 1.086519 +121.9899 1.327968 +122.9776 3.983903 +124.004 1.247485 +126.4168 0.965795 +139.9993 1.126761 +145.7033 1.167002 +149.991 2.897384 +150.9701 100 +151.0055 2.012072 +151.028 0.84507 +151.0478 0.885312 +151.0835 1.488934 +151.3189 0.885312 +151.3867 1.327968 +159.2467 1.287726 +161.6862 0.925553 +167.9965 62.575453 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032672000031652715 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.0193 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +102.0886 2.035456 +104.0259 2.429416 +105.0349 69.468155 +105.0654 2.101116 +106.1528 1.641497 +107.0142 2.560735 +109.0308 4.333552 +121.0315 9.126724 +133.0298 94.55023 +133.0666 3.808273 +133.0891 2.035456 +149.0234 13.919895 +149.3111 1.313198 +173.9047 1.772817 +177.0206 100 + +# SampleName = 3-(2-Naphthyl)-D-alanine +# InChI = InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16) +# InChIKey = JPZXHKDZASGCLU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.05265600000825543 +# MSLevel = MS2 +# IonizedPrecursorMass = 214.0873 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000010011000001100000000011011000010000000100001100101100111111011111000000000000000000000000000 +120.7705 5.344694 +123.0392 2.246321 +124.0684 1.549187 +127.0528 7.436096 +141.071 30.906274 +153.0705 100 +153.108 3.098373 +153.6759 2.865995 +168.079 14.484895 +170.6675 1.549187 +197.0601 35.553834 +197.1046 1.626646 +212.7703 1.704105 + +# SampleName = Liquiritin +# InChI = InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2 +# InChIKey = DEMKZLAVQYISIA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006283999994138867 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.1191 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +119.0503 4.590629 +135.0085 14.06531 +135.0412 0.463796 +135.0633 0.265026 +135.1181 0.2177 +252.969 0.321817 +255.0656 100 +255.1053 0.586843 +255.1163 1.249408 +255.1578 0.227165 +255.1814 0.624704 +255.2136 1.277804 +255.2627 0.520587 +255.2917 0.397539 +255.325 0.388074 +255.3437 0.246096 +255.394 0.378609 +255.4581 0.283956 +255.4761 0.321817 +255.5207 0.2177 +255.5369 0.331283 +255.6322 0.511122 +255.7018 0.350213 +255.7591 0.312352 +255.8153 0.45433 +255.8864 0.227165 +255.9075 0.293422 +256.0672 0.397539 +256.3339 0.208235 +283.0785 0.397539 +357.121 0.265026 +412.6782 0.19877 +417.1171 7.051585 + +# SampleName = 3,7-Dihydroxy-3',4'-dimethoxyflavone +# InChI = InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 +# InChIKey = LTSJJOKAWSCMBC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799994263056 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.0717 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +103.0182 0.441543 +109.0274 0.806297 +128.2086 0.403148 +149.2699 0.383951 +155.0514 0.518334 +183.0348 0.614321 +190.6923 0.479939 +207.7632 1.055865 +211.0388 0.883087 +227.0324 1.075062 +230.1451 0.403148 +238.9606 0.748704 +252.0505 0.460741 +255.0303 10.635439 +255.0608 0.652716 +255.0909 0.575926 +255.8246 0.479939 +268.0371 1.036667 +269.0441 12.19044 +269.0796 0.633519 +283.0251 60.433864 +283.0734 2.610866 +283.1014 0.556729 +283.1617 0.844692 +283.342 0.691112 +283.4841 0.383951 +283.5515 0.556729 +283.5732 0.537531 +283.5968 0.422346 +283.6517 0.383951 +283.733 0.422346 +283.8416 0.479939 +284.0156 0.671914 +284.2603 0.691112 +297.0383 16.356306 +297.078 0.422346 +297.1077 1.075062 +297.9916 0.710309 +298.0472 100 +298.1065 4.127472 +298.1581 1.209445 +298.212 1.228643 +298.242 0.614321 +298.2911 0.403148 +298.4046 0.671914 +298.4857 0.479939 +298.5761 0.403148 +298.6402 0.518334 +298.669 0.499136 +299.1875 0.422346 +299.3783 0.403148 +313.0695 40.583605 + +# SampleName = Demethoxycentaureidin 7-O-rutinoside +# InChI = InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-18-21(33)24(36)26(38)29(45-18)44-17-8-16-19(22(34)27(17)40-3)13(31)7-14(43-16)11-4-5-12(30)15(6-11)39-2/h4-8,10,18,20-21,23-26,28-30,32-38H,9H2,1-3H3 +# InChIKey = PYPKJBUJNZMSTH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009008000006360817 +# MSLevel = MS2 +# IonizedPrecursorMass = 637.1774 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +127.8404 1.297765 +147.7058 0.720981 +216.9967 1.009373 +298.994 0.75703 +299.0274 1.153569 +314.0532 1.441961 +323.7724 1.009373 +329.0662 100 +329.1141 2.559481 +329.1349 0.829128 +329.1544 3.064167 +329.178 0.829128 +329.2338 1.11752 +329.4855 0.865177 +329.8318 0.937275 +329.9217 1.081471 +330.0643 0.793079 +371.0832 1.405912 +488.9434 1.297765 +576.5863 0.75703 +588.7201 0.75703 +637.1789 33.813987 + +# SampleName = 11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one +# InChI = InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29) +# InChIKey = DRVRFMGQMHIZLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04040400000349109 +# MSLevel = MS2 +# IonizedPrecursorMass = 481.1760 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000110000000000000000001000000000000000010001000001001111010000111001111000011110101110011110001111110001110000110011000111111111111111111111111000000000000000000000000000 +123.9897 3.286385 +129.5746 1.609658 +192.7656 2.146211 +234.9743 2.012072 +243.0488 2.548625 +278.4362 1.609658 +278.4639 1.341382 +344.5786 3.353454 +346.6905 1.810865 +347.4807 1.47552 +354.8382 4.761905 +358.7018 1.341382 +366.974 1.408451 +416.1137 3.487592 +468.9208 1.341382 +481.1767 100 + +# SampleName = 3',7-Dimethoxy-3-hydroxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 +# InChIKey = PFMGWOVPHHEHAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +147.7369 5.898876 +159.492 6.179775 +160.6903 5.898876 +171.2531 9.550562 +210.0264 16.292135 +211.0395 64.88764 +214.8866 5.898876 +225.0531 100 +226.0584 19.94382 +226.3735 8.426966 +233.9458 12.359551 +239.0314 19.101124 +246.0449 11.797753 +253.0522 43.820225 +254.0575 89.044944 +266.7441 7.022472 +269.0773 6.179775 +282.0508 91.292135 +282.0981 9.269663 +297.0706 68.820225 + +# SampleName = Liquiritin +# InChI = InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2 +# InChIKey = DEMKZLAVQYISIA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006283999994138867 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.1191 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +119.0496 92.206051 +119.0833 4.136346 +119.0976 1.225584 +119.1053 0.574493 +119.1509 1.187285 +119.3487 0.421295 +120.0206 1.934125 +129.7107 0.421295 +135.0077 100 +135.0421 2.604366 +135.0607 1.225584 +135.0784 0.612792 +135.1158 1.148985 +135.1629 0.497894 +135.2255 0.421295 +135.587 0.459594 +135.981 0.440444 +148.0126 3.08311 +149.0253 1.972424 +169.0613 0.421295 +203.2957 0.76599 +211.0717 0.402145 +213.0505 1.053236 +222.8857 0.421295 +226.0704 0.440444 +255.0666 16.066641 +255.1027 0.78514 +255.1232 0.631942 +294.1083 0.382995 +298.693 0.421295 +335.913 0.574493 +348.1144 0.459594 + +# SampleName = 3,7-Dihydroxy-3',4'-dimethoxyflavone +# InChI = InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 +# InChIKey = LTSJJOKAWSCMBC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799994263056 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.0717 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110011010100101101111000000000000000000000000000 +100.029 1.475596 +102.3237 2.07151 +119.0174 1.759364 +121.0272 0.709421 +133.0305 1.759364 +135.0092 10.187287 +139.0587 0.99319 +143.0537 1.135074 +145.0287 1.248581 +147.0066 2.128263 +155.0481 3.830874 +167.0479 1.702611 +171.0438 3.206583 +173.0274 0.794552 +176.0075 3.859251 +180.0444 1.901249 +181.0185 0.595914 +182.0339 0.879682 +182.0598 1.021566 +183.0438 5.590238 +185.0272 1.759364 +185.0588 0.624291 +197.0674 1.135074 +198.0289 1.958002 +199.041 4.057889 +199.6587 0.595914 +211.038 9.08059 +211.074 0.652667 +211.4234 0.681044 +213.0447 1.163451 +213.0614 3.178207 +214.0301 0.99319 +215.0376 1.163451 +216.0983 0.624291 +223.0422 2.837684 +224.0481 1.702611 +224.1563 0.595914 +226.0259 1.702611 +227.0329 36.662883 +227.0785 1.958002 +227.1179 0.567537 +227.1751 0.624291 +227.973 0.624291 +233.6934 0.964813 +237.0143 0.851305 +237.0567 0.908059 +238.0335 2.412032 +239.0352 6.555051 +241.0462 1.390465 +241.0635 1.844495 +255.0291 100 +255.0764 5.334847 +255.1011 0.908059 +255.1353 1.07832 +255.1679 1.191827 +255.214 0.709421 +255.5381 0.681044 +266.0156 0.567537 +267.037 0.794552 +268.039 1.53235 +268.063 1.390465 +269.0466 14.103292 +270.0518 0.851305 +281.0349 0.652667 +281.0515 0.595914 +283.0215 16.713961 +283.0655 2.497162 +283.0828 1.07832 +283.8419 0.595914 +284.1886 0.652667 +295.0125 1.163451 +295.6072 0.737798 +297.0401 19.551646 +297.1099 0.595914 + +# SampleName = Demethoxycentaureidin 7-O-rutinoside +# InChI = InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-18-21(33)24(36)26(38)29(45-18)44-17-8-16-19(22(34)27(17)40-3)13(31)7-14(43-16)11-4-5-12(30)15(6-11)39-2/h4-8,10,18,20-21,23-26,28-30,32-38H,9H2,1-3H3 +# InChIKey = PYPKJBUJNZMSTH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009008000006360817 +# MSLevel = MS2 +# IonizedPrecursorMass = 637.1774 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011101000011010001000100110000001001011100011000011111011110011011110101101111000000000000000000000000000 +217.0032 4.387373 +285.0418 2.461209 +299.0173 31.942215 +299.0706 1.230605 +304.6539 1.391118 +313.0387 6.902087 +314.0409 60.085607 +314.0858 2.300696 +314.1159 2.247191 +329.0659 100 +329.1132 2.461209 +329.1331 2.033173 +329.2384 1.337614 +329.4184 1.1771 + +# SampleName = 11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one +# InChI = InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29) +# InChIKey = DRVRFMGQMHIZLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04040400000349109 +# MSLevel = MS2 +# IonizedPrecursorMass = 481.1760 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000110000000000000000001000000000000000010001000001001111010000111001111000011110101110011110001111110001110000110011000111111111111111111111111000000000000000000000000000 +146.3133 26.744186 +169.8023 30.232558 +172.9356 31.395349 +196.1708 25.581395 +245.8631 24.418605 +246.1874 32.55814 +285.1628 100 +295.2664 59.302326 +331.9923 31.395349 +362.1964 27.906977 +376.9157 25.581395 +483.1093 58.139535 +592.0651 30.232558 +613.1477 23.255814 +653.1127 37.209302 +697.769 91.860465 +713.1772 33.72093 +736.8059 40.697674 +754.2774 32.55814 +805.9921 26.744186 +967.2346 66.27907 + +# SampleName = 3',7-Dimethoxy-3-hydroxyflavone +# InChI = InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 +# InChIKey = PFMGWOVPHHEHAL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.047547999997732404 +# MSLevel = MS2 +# IonizedPrecursorMass = 297.0768 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010110011110011010100101101111000000000000000000000000000 +103.2939 9.397163 +109.683 4.078014 +117.6703 6.560284 +121.0475 3.900709 +150.7217 4.432624 +155.8785 6.028369 +167.0513 7.801418 +168.0572 7.446809 +182.0354 15.780142 +183.0392 9.574468 +195.0439 11.879433 +197.0586 10.106383 +199.796 6.382979 +210.0327 87.234043 +210.0569 4.255319 +211.0404 100 +211.0882 5.496454 +218.9278 5.496454 +225.0517 34.929078 +225.0625 7.801418 +225.273 3.900709 +238.0245 27.304965 +239.0383 9.042553 +253.051 9.574468 +255.9614 3.723404 + +# SampleName = 1,9-dimethyluric acid +# InChI = InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) +# InChIKey = UARKDOLETOEBCU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01611599998341262 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0669 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010110001011110001100010001010100111010111000101111111111000000000000000000000000000 +140.049 8.80829 +169.0715 17.875648 +197.0666 100 + +# SampleName = 1,9-dimethyluric acid +# InChI = InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) +# InChIKey = UARKDOLETOEBCU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01611599998341262 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.0669 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010110001011110001100010001010100111010111000101111111111000000000000000000000000000 +113.0317 9.482759 +140.0458 100 +140.064 9.051724 +166.0213 9.482759 +169.0727 28.017241 +197.0672 28.448276 + +# SampleName = 4'-hydroxyflavanone +# InChI = InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 +# InChIKey = ZLHVIYHWWQYJID-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0713 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010000000010010001000000110000000000011100001000010100011110001010110101001111000000000000000000000000000 +103.0197 0.116791 +104.0274 0.401282 +108.6904 0.152727 +117.0338 1.158926 +119.0494 100 +119.0826 2.796993 +119.1005 1.257749 +119.124 0.422244 +119.1512 1.617105 +119.187 0.296469 +119.2249 0.299464 +119.2319 0.068877 +119.2553 0.134759 +119.2744 0.302459 +119.2946 0.119786 +119.3167 0.272512 +119.357 0.107807 +119.3716 0.236577 +119.417 0.239571 +119.4544 0.176684 +119.4687 0.161711 +119.4906 0.068877 +119.5208 0.260534 +119.5739 0.089839 +119.5811 0.068877 +119.6133 0.1677 +119.6271 0.065882 +119.6486 0.077861 +119.6738 0.146737 +119.6907 0.140748 +119.7144 0.095828 +119.7422 0.146737 +119.7597 0.086845 +119.7824 0.08385 +119.8032 0.071871 +119.8243 0.095828 +119.8352 0.116791 +119.8805 0.101818 +119.9066 0.059893 +119.9439 0.125775 +119.9605 0.068877 +119.9828 0.119786 +120.0149 0.068877 +120.0442 0.068877 +120.0744 0.095828 +120.0973 0.068877 +120.3472 0.062887 +120.651 0.074866 +120.9453 0.062887 +128.695 0.074866 +166.0862 0.062887 +167.0828 0.074866 +227.5694 0.080855 + +# SampleName = Rubone +# InChI = InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3 +# InChIKey = VHCQVGQULWFQTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07095600000184277 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.1439 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +166.0218 1.818182 +181.0494 64.924242 +181.0857 3.030303 +206.0579 6.287879 +221.0787 69.090909 +221.1217 2.5 +375.1412 100 + +# SampleName = 1,9-dimethyluric acid +# InChI = InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) +# InChIKey = UARKDOLETOEBCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06411600000433282 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.0523 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010110001011110001100010001010100111010111000101111111111000000000000000000000000000 +114.8861 0.514444 +129.4633 1.503759 +136.0379 0.514444 +137.0242 7.400079 +138.0288 2.117135 +151.068 0.554017 +152.0447 1.088247 +192.7957 0.415512 +195.0517 100 + +# SampleName = 4'-hydroxyflavanone +# InChI = InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 +# InChIKey = ZLHVIYHWWQYJID-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06824399997640285 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.0713 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010000000010010001000000110000000000011100001000010100011110001010110101001111000000000000000000000000000 +119.0496 72.125784 +119.0814 2.436907 +119.0961 0.994792 +119.125 0.480705 +119.1505 1.16838 +119.186 0.20697 +119.2147 0.193617 +119.2725 0.240353 +119.302 0.166911 +119.3203 0.140206 +119.4197 0.166911 +119.4498 0.20697 +119.4951 0.140206 +119.524 0.186941 +119.5673 0.213647 +145.0266 0.160235 +157.006 0.133529 +195.0809 7.544398 +195.1101 0.474029 +239.0706 100 + +# SampleName = 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin +# InChI = InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3 +# InChIKey = MOBDZHABRVPJCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01700799998616276 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.0976 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000000000000011010001000100111000000001011100000000011110011110011011110101101111000000000000000000000000000 +117.0367 0.261892 +119.0383 0.154997 +173.0258 0.277926 +193.0709 0.117584 +208.0476 0.112239 +209.0553 0.2031 +213.1454 0.160342 +222.0674 0.352753 +223.038 0.197755 +237.0501 0.154997 +238.0645 2.656334 +239.0785 0.112239 +249.0538 0.726884 +251.0328 1.074292 +266.0576 7.947622 +266.0867 0.122929 +266.106 0.438268 +266.1332 0.19241 +266.1628 0.149653 +266.2072 0.117584 +267.0621 0.251203 +267.0956 0.261892 +267.1138 0.165687 +295.0963 100 + +# SampleName = 5-Hydroxy-3'-methoxyflavone +# InChI = InChI=1S/C16H12O4/c1-19-11-5-2-4-10(8-11)15-9-13(18)16-12(17)6-3-7-14(16)20-15/h2-9,17H,1H3 +# InChIKey = IPQOBEBHJDIMQR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0809 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010110011110001010100101101111000000000000000000000000000 +104.9919 15.690691 +176.9878 2.702703 +226.0651 4.504505 +269.0792 100 + +# SampleName = Coumarin 106 +# InChI = InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2 +# InChIKey = LLSRPENMALNOFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000041071005 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1489 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000000000000000100000000110000000001111110001000001110000101111000111000001011000011101101011111111011111000000000000000000000000000 +128.0576 2.822086 +160.0739 12.147239 +161.0789 4.171779 +167.0719 4.907975 +168.0816 4.04908 +170.0948 7.116564 +181.0923 2.699387 +182.0937 6.748466 +183.0972 3.190184 +184.1117 8.834356 +186.092 6.625767 +187.0924 3.435583 +194.0925 4.662577 +196.1116 3.558282 +197.0874 2.699387 +198.0888 8.343558 +198.1257 14.233129 +208.1134 2.576687 +209.1156 2.576687 +210.0916 8.09816 +210.1273 7.239264 +211.1347 2.576687 +224.1061 10.674847 +224.1417 6.01227 +225.1152 3.558282 +226.1223 100 +226.1622 10.184049 +237.1087 2.576687 +238.087 2.944785 +252.104 3.680982 +252.1378 9.693252 +253.1077 3.558282 +253.1428 4.294479 +254.1152 15.460123 +280.1322 17.91411 +281.1357 9.202454 +282.1483 12.515337 + +# SampleName = 4'-Hydroxy-5,7-dimethoxyflavanone +# InChI = InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3 +# InChIKey = REBBZOCNEVVAPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038799997691967 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1071 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010110011110011010110101101111000000000000000000000000000 +147.0451 6.461538 +181.0494 60.430769 +181.0731 1.846154 +181.0916 1.415385 +301.106 100 + +# SampleName = Rubone +# InChI = InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3 +# InChIKey = VHCQVGQULWFQTM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.02295600000934428 +# MSLevel = MS2 +# IonizedPrecursorMass = 373.1293 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +126.3868 11.963883 +127.0002 4.96614 +135.487 6.997743 +138.5538 11.286682 +279.9386 8.126411 +291.0067 5.869074 +373.1268 100 + +# SampleName = Ipriflavone +# InChI = InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 +# InChIKey = SFBODOKJTYAUCM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.020371999937651708 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1172 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000010100000000000010000000011010001000000110000000000011100000000010000011110011010100101101111000000000000000000000000000 +165.0651 2.321981 +183.0823 3.560372 +211.0771 1.186791 +239.0694 100 +239.1153 5.108359 +239.1482 1.28999 + +# SampleName = 4-Hydroxy-2',3,4',6'-tetramethoxychalcone +# InChI = InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ +# InChIKey = BAHHZVVNFAOLAZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012360000027911155 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.1187 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +105.033 0.194912 +108.7625 0.215429 +127.0561 0.123102 +139.0527 0.117973 +139.1987 0.117973 +143.3216 0.159007 +165.0645 0.107714 +168.571 0.164136 +210.0258 0.112844 +222.0417 0.405211 +237.0145 0.128231 +237.063 0.251334 +241.017 0.102585 +249.0181 0.169265 +250.2528 0.107714 +253.044 0.107714 +254.0565 0.369307 +255.0321 0.359048 +267.0351 0.133361 +268.0512 0.148748 +269.0864 0.261592 +270.0536 0.287238 +281.046 0.297497 +285.0845 0.143619 +296.0641 0.117973 +297.0727 0.200041 +298.0455 0.89762 +298.0819 0.112844 +305.7598 0.133361 +313.0673 1.189988 +313.0925 0.184653 +319.2725 0.230817 +328.0944 19.398851 +328.1457 0.251334 +328.1637 0.646286 +328.2087 0.169265 +328.262 0.282109 +328.4186 0.143619 +328.5042 0.148748 +328.5438 0.128231 +328.598 0.112844 +328.7885 0.2103 +328.8539 0.133361 +328.8878 0.220558 +329.5662 0.143619 +329.6834 0.107714 +335.1673 0.117973 +343.0249 0.133361 +343.1182 100 + +# SampleName = N4-Anisoyl-2'-deoxycytidine +# InChI = InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24)/t12-,13+,15?/m1/s1 +# InChIKey = ZASFNFUJGOZQBW-NEJHNUGDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.009327999975994317 +# MSLevel = MS2 +# IonizedPrecursorMass = 360.1201 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011111001111000010100111110001011110001111011100011110111110101011111111111111000000000000000000000000000 +151.0435 0.196716 +160.2494 0.171057 +172.4715 0.248033 +183.0834 0.23948 +208.2285 0.230927 +227.0792 1.710571 +244.0741 3.164557 +244.0977 0.222374 +251.1173 0.196716 +271.551 0.17961 +317.1135 52.523093 +317.1659 0.650017 +317.2019 1.086213 +317.2327 0.282244 +317.2774 0.77831 +317.3295 0.29935 +317.3683 0.222374 +317.4257 0.521724 +317.4622 0.222374 +317.4896 0.325009 +317.5603 0.265139 +317.6001 0.47896 +317.6763 0.316456 +317.7047 0.256586 +317.7735 0.171057 +317.8075 0.230927 +317.8521 0.196716 +317.8698 0.196716 +317.905 0.222374 +317.9637 0.367773 +318.027 0.205269 +318.1334 0.41909 +318.7595 0.29935 +319.237 0.282244 +360.1186 100 + +# SampleName = 8-Chlro-1-tetrahydronorharmanone +# InChI = InChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15) +# InChIKey = ILCLBYYAGZLAGC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.016587999994044367 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0476 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000100110001001110011010110111010011100001101110010100010010011000111101101101111010011111000000000000000000000000000 +130.0658 13.089005 +131.0735 14.921466 +140.0508 3.010471 +141.0569 3.534031 +143.0716 11.387435 +149.0139 3.010471 +156.0677 4.842932 +157.0748 12.696335 +158.0838 100 +158.1216 4.057592 +164.0229 16.753927 +166.041 38.612565 +176.025 11.910995 +178.0394 10.340314 +178.0463 4.057592 +192.0168 4.712042 +192.0419 16.623037 +193.0515 57.984293 +203.037 5.890052 +204.0168 5.628272 +221.0468 26.570681 + +# SampleName = Robinetin trimethyl ether +# InChI = InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3 +# InChIKey = NJNGYVOYOVPWBB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.021148000030279945 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0969 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +137.0222 89.090909 +147.0418 45.454545 +189.056 43.636364 +227.0628 40 +241.0499 74.545455 +245.0415 50.909091 +254.0442 43.636364 +255.0629 78.181818 +259.055 41.818182 +269.0474 100 +283.0578 56.363636 +299.0562 49.090909 +315.052 40 + +# SampleName = 3,4,2',4',6'-Pentamethoxychalcone +# InChI = InChI=1S/C20H22O6/c1-22-14-11-18(25-4)20(19(12-14)26-5)15(21)8-6-13-7-9-16(23-2)17(10-13)24-3/h6-12H,1-5H3/b8-6+ +# InChIKey = TVKGYMYAOVADOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014423999971313606 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1489 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000011011110011010100101101111000000000000000000000000000 +137.0284 0.981267 +152.0465 1.561106 +163.0746 2.453167 +180.0339 1.605709 +180.0432 1.115076 +191.07 24.665477 +195.0641 100 +195.1047 2.676182 +195.1916 1.070473 +341.1392 0.936664 +359.151 5.263158 + +# SampleName = Vitexin-2"-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3 +# InChIKey = LYGPBZVKGHHTIE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.020360000121399935 +# MSLevel = MS2 +# IonizedPrecursorMass = 577.1563 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +101.0195 0.618593 +117.0323 0.68929 +119.0407 0.371156 +135.1085 0.547897 +156.6654 0.883704 +175.0028 0.424178 +203.9199 0.4772 +269.0491 0.724638 +269.6952 0.4772 +293.0454 27.783669 +293.1017 1.16649 +293.1311 0.936727 +306.0708 0.424178 +311.055 6.539413 +311.0963 0.530223 +322.9799 0.441852 +323.0519 1.095794 +323.4594 0.441852 +335.3536 0.371156 +341.066 1.396253 +412.9937 0.512549 +413.0866 100 +413.1454 1.94415 +413.1858 0.441852 +413.2245 1.307883 +413.2708 1.396253 +413.3188 0.441852 +413.3615 0.583245 +413.3997 0.706964 +413.5031 0.583245 +413.5701 0.459526 +413.6447 1.25486 +413.6941 0.989749 +413.7658 0.38883 +413.7867 0.38883 +413.8134 0.424178 +413.8558 0.547897 +413.9544 0.494875 +414.0151 0.583245 +414.0747 0.77766 +414.104 0.600919 +414.2489 0.406504 +414.3792 0.38883 +414.528 0.441852 +431.1006 1.272534 +454.3589 0.424178 +457.1103 8.094733 +457.1758 0.883704 +544.4991 0.38883 +566.8734 0.494875 +575.6253 0.371156 +577.1548 98.303287 + +# SampleName = 3-Hydroxy-3',4',5'-trimethoxyflavone +# InChI = InChI=1S/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3 +# InChIKey = MWFLTXAQDCOKEK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03576800003202152 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.1020 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010111011110011010100101101111000000000000000000000000000 +105.0342 4.059041 +121.0294 10.516605 +165.0512 4.428044 +167.0678 23.616236 +168.0761 14.206642 +175.0395 5.904059 +193.0495 6.088561 +239.0719 7.01107 +241.0817 4.243542 +255.0602 4.797048 +265.0426 12.546125 +267.0638 11.070111 +268.0723 33.763838 +269.0765 9.409594 +270.0829 4.059041 +281.0419 10.516605 +285.0767 6.088561 +286.0767 4.243542 +295.0625 4.612546 +296.0624 8.856089 +297.0756 12.177122 +298.084 9.594096 +299.0513 31.365314 +313.0718 6.088561 +314.0695 7.380074 +329.101 100 + +# SampleName = 4-Hydroxy-2',3,4',6'-tetramethoxychalcone +# InChI = InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ +# InChIKey = BAHHZVVNFAOLAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000002143075 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1333 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +104.9932 1.570114 +117.0329 1.624256 +145.0269 10.23281 +152.0465 2.003249 +177.0536 14.780726 +180.0418 5.739036 +195.0648 100 +195.1024 3.573362 +195.1266 1.245263 +345.132 5.522469 + +# SampleName = Coumarin 106 +# InChI = InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2 +# InChIKey = LLSRPENMALNOFW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.045152000041071005 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1489 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000001000000000000000000100000000110000000001111110001000001110000101111000111000001011000011101101011111111011111000000000000000000000000000 +210.1167 0.9375 +226.1204 10.133929 +226.1413 1.383929 +253.109 1.160714 +253.1449 1.875 +254.1167 15.669643 +254.1666 0.982143 +280.1306 11.25 +281.1393 23.705357 +281.1854 1.5625 +282.1474 100 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) +# InChIKey = WTDRDQBEARUVNC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016168000001925975 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.0761 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +106.0664 15.223165 +106.0904 0.351238 +106.0975 0.257003 +107.0504 100 +107.0754 1.790457 +107.0826 0.950912 +107.0935 0.753876 +107.1041 0.376938 +107.1185 0.522573 +107.1251 0.214169 +107.1462 1.310717 +107.1923 0.197036 +107.2411 0.205603 +107.2772 0.325538 +107.346 0.214169 +107.3796 0.231303 +107.5242 0.248437 +109.0289 6.91339 +109.0618 0.257003 +109.0698 0.274137 +109.0762 0.222736 +111.0457 32.099717 +111.0789 0.942346 +111.0929 0.308404 +111.1421 0.394072 +116.051 1.56772 +117.0344 2.672835 +117.0687 0.179902 +119.0514 1.747623 +123.0455 2.535766 +124.0727 0.197036 +125.0586 0.933779 +134.0607 19.429453 +134.0998 0.428339 +134.1158 0.248437 +134.1694 0.205603 +135.045 75.361946 +135.0782 2.895571 +135.098 0.659642 +135.1132 0.316971 +135.1213 0.582541 +135.1522 0.959479 +135.1803 0.231303 +135.2333 0.197036 +135.2769 0.205603 +135.38 0.171336 +135.4126 0.26557 +135.6873 0.231303 +135.7823 0.188469 +137.0279 0.23987 +137.0582 0.462606 +139.0401 42.842457 +139.0718 1.773323 +139.1488 0.488306 +145.0287 0.214169 +152.0711 58.699563 +152.106 1.113681 +152.1869 0.616808 +152.2748 0.231303 +152.3013 0.179902 +152.3779 0.222736 +152.5281 0.188469 +152.7511 0.188469 +153.0559 0.325538 +163.0389 4.163454 +163.0822 0.179902 +163.6145 0.171336 +181.0518 0.873811 + +# SampleName = Ouabain +# InChI = InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 +# InChIKey = LPMXVESGRSUGHW-HBYQJFLCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04715199997917807 +# MSLevel = MS2 +# IonizedPrecursorMass = 585.2906 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010001000001000100000110000011100001011010011001100100110101001001111011000011110010111011011110101100111000000000000000000000000000 +129.054 17.156863 +319.1675 22.54902 +337.1805 64.705882 +349.1764 17.647059 +355.1927 40.196078 +367.1868 53.431373 +373.1944 45.098039 +373.2045 17.156863 +385.1989 100 +403.2117 97.058824 +421.2194 33.823529 +439.2276 74.509804 +531.257 10.784314 +585.2933 32.843137 + +# SampleName = 4-Hydroxy-2',3,4',6'-tetramethoxychalcone +# InChI = InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ +# InChIKey = BAHHZVVNFAOLAZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012360000027911155 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.1187 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +100.0502 0.216537 +103.3059 0.168418 +104.027 0.224557 +105.0305 0.481193 +120.0177 0.200497 +123.8303 0.256636 +131.0205 0.176438 +133.0319 0.344855 +139.0362 0.264656 +147.0462 0.304756 +148.0458 0.176438 +160.0198 0.489213 +165.0178 0.328815 +166.0372 0.240597 +175.0299 0.248617 +177.0186 0.160398 +177.0526 0.192477 +179.0371 0.344855 +183.0441 0.192477 +191.8916 0.248617 +195.7834 0.200497 +198.0256 0.392975 +207.0499 0.168418 +211.041 0.272676 +212.0432 0.344855 +214.0531 0.192477 +222.0311 1.042586 +225.0543 0.296736 +226.0214 0.232577 +233.5422 0.368915 +237.0579 1.708236 +239.0262 0.256636 +240.0771 0.176438 +242.0589 0.232577 +249.0176 1.026546 +249.0451 0.328815 +251.0467 0.176438 +253.048 1.403481 +254.0557 1.780415 +255.0341 1.010506 +257.0973 0.280696 +257.4668 0.360895 +266.0213 1.106745 +267.0408 0.256636 +269.0393 0.288716 +269.0558 0.168418 +269.0821 2.365867 +269.1001 0.184457 +269.1258 0.192477 +270.0525 0.75387 +274.1666 0.184457 +281.0472 3.913706 +281.1022 0.216537 +282.0657 0.497233 +283.0264 0.826049 +283.059 0.521293 +285.0779 1.379421 +295.0665 0.208517 +296.0615 0.232577 +296.0783 0.192477 +297.0708 0.609512 +298.0127 0.224557 +298.0487 4.106183 +299.0932 0.168418 +300.0906 0.200497 +300.0987 0.577432 +311.1115 0.304756 +313.0714 6.423931 +313.1178 0.336835 +328.0944 100 +328.1488 4.042024 +328.1725 1.48368 +328.2137 0.930307 +328.2363 0.304756 +328.2637 1.194964 +328.291 0.168418 +328.3242 0.521293 +328.3563 0.497233 +328.4019 0.417034 +328.4208 0.352875 +328.4731 0.352875 +328.5134 0.344855 +328.5383 0.425054 +328.6002 0.184457 +328.6387 0.304756 +328.6691 0.392975 +328.7045 0.649611 +328.7319 0.160398 +328.7705 0.208517 +328.7998 0.376935 +328.814 0.344855 +328.8563 0.296736 +328.883 0.288716 +328.939 0.360895 +328.9909 0.392975 +329.0376 0.200497 +329.0904 0.593472 +329.1346 0.400994 +329.1829 0.168418 +329.2396 0.360895 +329.2716 0.232577 +329.3042 0.264656 +329.3482 0.224557 +329.3866 0.304756 +329.4194 0.184457 +329.5216 0.208517 +329.5672 0.160398 +329.6429 0.176438 +329.6988 0.192477 +330.2088 0.184457 +343.117 19.857246 + +# SampleName = 4'-Hydroxy-5,7-dimethoxyflavanone +# InChI = InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3 +# InChIKey = REBBZOCNEVVAPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05038799997691967 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.1071 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010110011110011010110101101111000000000000000000000000000 +119.0474 1.457018 +123.047 1.505585 +147.0435 11.219038 +166.0091 1.117047 +166.0275 2.525498 +181.0485 100 +181.0824 1.311316 +181.1039 1.60272 +301.1041 6.799417 + +# SampleName = 8-Chlro-1-tetrahydronorharmanone +# InChI = InChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15) +# InChIKey = ILCLBYYAGZLAGC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06458800001496456 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.0330 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000100110001001110011010110111010011100001101110010100010010011000111101101101111010011111000000000000000000000000000 +144.0534 4.599407 +176.0262 15.430267 +182.7001 3.264095 +218.9627 4.302671 +219.0151 7.418398 +219.0326 100 + +# SampleName = 3-Hydroxy-3',4',5'-trimethoxyflavone +# InChI = InChI=1S/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3 +# InChIKey = MWFLTXAQDCOKEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01223199996047697 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0874 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010111011110011010100101101111000000000000000000000000000 +161.54 1.169591 +170.0386 1.608187 +182.04 1.169591 +198.0312 2.083333 +209.019 1.20614 +210.0315 3.581871 +238.0285 5.116959 +239.032 2.48538 +241.0437 1.023392 +253.0438 1.059942 +254.0213 3.545322 +266.0252 2.046784 +267.0311 3.69152 +269.0412 6.21345 +293.0625 2.046784 +297.0388 100 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.023339999984273163 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0354 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +117.8552 1.048565 +121.0267 0.855408 +125.0275 0.662252 +151.0027 7.505519 +151.0354 0.607064 +178.9976 6.594923 +223.1692 0.57947 +226.9161 0.607064 +272.0304 1.020971 +273.0271 0.57947 +273.0462 1.269316 +300.0252 2.952539 +301.0346 100 + +# SampleName = 4'-Hydroxy-5,7-dimethoxyflavanone +# InChI = InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3 +# InChIKey = REBBZOCNEVVAPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0023879999275777664 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0925 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000000000000000010001000010010001000000110000000000011100001000010110011110011010110101101111000000000000000000000000000 +119.0502 100 +119.083 2.722831 +119.0995 0.977156 +119.1244 0.351248 +119.1514 1.547603 +119.1776 0.161099 +119.2015 0.390862 +119.2193 0.147894 +119.2408 0.332761 +119.2535 0.113561 +119.2813 0.446322 +119.3066 0.190149 +119.3324 0.316915 +119.3689 0.100357 +119.3811 0.116202 +119.4076 0.092434 +119.4313 0.277301 +119.4622 0.11092 +119.4834 0.124125 +119.4996 0.073947 +119.512 0.116202 +119.5314 0.134689 +119.5576 0.227123 +119.5811 0.266737 +119.6022 0.169022 +119.6224 0.124125 +119.6407 0.179585 +119.6657 0.073947 +119.6793 0.139971 +119.6981 0.171662 +119.722 0.095075 +119.7402 0.073947 +119.7632 0.102997 +119.8237 0.116202 +119.8452 0.073947 +119.8783 0.155817 +119.8994 0.171662 +119.9142 0.05546 +119.9321 0.052819 +119.9955 0.063383 +120.0136 0.089793 +120.0603 0.129407 +120.0874 0.08187 +120.247 0.052819 +120.2633 0.097716 +120.5912 0.063383 +120.663 0.073947 +120.7142 0.066024 +121.0375 0.087152 +122.1192 0.060742 +132.5288 0.108279 +145.0296 0.557243 +152.0195 0.052819 +156.9782 0.153176 +165.0175 0.200713 +173.0184 0.235046 +176.7995 0.058101 +178.0295 0.235046 +191.0344 0.08187 +216.9945 0.256173 +217.0095 0.372376 +224.0532 0.113561 +225.0562 0.190149 +241.0419 0.08187 +258.0047 0.139971 +258.4872 0.08187 +264.0317 0.073947 +267.0743 0.116202 +281.0695 0.087152 +283.0587 0.08187 +284.0666 0.327479 +299.0919 2.353097 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) +# InChIKey = WTDRDQBEARUVNC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03183200001899422 +# MSLevel = MS2 +# IonizedPrecursorMass = 196.0615 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +101.7069 0.883978 +107.052 2.799263 +108.0464 1.104972 +109.0296 16.64825 +121.0236 0.847145 +122.0371 14.069982 +123.0468 1.98895 +134.0602 5.488029 +134.067 2.099448 +135.0442 72.67035 +135.0751 3.05709 +135.0958 1.657459 +152.0717 23.388582 +160.8416 7.18232 +179.0341 47.845304 +179.0737 2.28361 +179.1006 0.883978 +189.6483 0.847145 +195.0467 0.994475 +195.8084 13.075506 +195.8395 0.810313 +196.0237 0.736648 +196.061 100 + +# SampleName = Robinetin trimethyl ether +# InChI = InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3 +# InChIKey = NJNGYVOYOVPWBB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.02685200001906196 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.0823 +# NumPeaks = 118 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100010000010111011110011010100101101111000000000000000000000000000 +101.9472 0.957354 +108.0193 1.247462 +109.0263 1.943719 +116.0263 1.073397 +121.0271 0.957354 +127.2709 1.392515 +130.0427 2.610966 +135.0061 6.382361 +145.0294 0.986365 +147.3751 1.885698 +148.0151 0.609225 +149.027 0.609225 +154.0472 0.609225 +156.0691 0.986365 +158.0355 12.561648 +160.0075 0.841311 +161.9969 1.044386 +163.0097 1.044386 +170.0332 1.218451 +172.019 0.899333 +173.0215 0.725268 +176.0165 0.638236 +182.0408 0.899333 +183.0438 0.870322 +184.0541 1.740644 +185.0221 1.798666 +186.0293 10.67595 +187.042 1.769655 +193.0066 0.696258 +195.0322 0.899333 +195.0487 0.638236 +197.0283 1.160429 +197.073 0.638236 +198.03 3.220191 +199.0407 0.754279 +211.0371 2.465912 +211.0581 0.696258 +212.0491 1.450537 +213.0499 0.638236 +214.0264 52.19031 +214.0699 0.870322 +214.0943 0.986365 +214.1578 0.754279 +225.0204 0.696258 +225.0537 0.638236 +226.0253 9.48651 +227.0338 2.233827 +228.0401 0.78329 +229.0436 1.131419 +230.0184 0.696258 +237.017 1.160429 +239.0273 1.653612 +239.0446 0.754279 +240.0375 1.682623 +241.0197 0.841311 +241.0413 2.059762 +241.0568 1.305483 +242.0232 100 +242.0626 4.989846 +242.0861 1.856687 +242.1116 1.334494 +242.1609 1.450537 +242.1956 0.754279 +242.2323 0.870322 +242.2887 0.812301 +242.3736 0.667247 +242.4179 0.78329 +242.5259 0.754279 +242.5902 0.609225 +242.656 0.580215 +242.7208 0.725268 +242.8512 0.580215 +242.887 0.957354 +243.023 2.901073 +243.0453 1.131419 +251.4387 0.870322 +253.0234 0.725268 +254.0123 3.655352 +254.0276 1.827676 +255.0247 3.800406 +255.0587 1.276472 +256.0423 1.624601 +257.0422 8.064984 +267.0291 1.044386 +269.0479 0.696258 +269.9629 0.667247 +270.0154 54.801276 +270.0697 2.814041 +270.1274 0.667247 +270.1704 0.812301 +281.0063 2.78503 +281.0508 0.667247 +282.0134 5.715115 +282.0308 0.812301 +282.0526 1.044386 +284.0343 4.235567 +284.9984 0.841311 +285.0396 59.007833 +285.0816 4.873803 +285.1158 1.305483 +285.1457 0.725268 +285.1968 0.725268 +285.2391 0.609225 +285.3315 0.812301 +286.1414 0.870322 +289.465 0.609225 +295.0745 1.682623 +297.0112 0.928343 +297.0352 1.247462 +298.021 3.16217 +299.0633 2.75602 +309.0438 2.117784 +312.0276 1.363504 +313.0334 40.440963 +313.1021 1.56658 +313.1235 1.856687 +313.1963 0.667247 +327.0525 1.421526 + +# SampleName = Icariin +# InChI = InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3 +# InChIKey = TZJALUIVHRYQQB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04457999989426753 +# MSLevel = MS2 +# IonizedPrecursorMass = 675.2294 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001010100000100000011101000011010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +114.4843 3.301238 +119.563 4.264099 +192.659 3.851444 +205.1262 3.163686 +249.7627 3.43879 +249.7942 2.888583 +263.0673 3.43879 +306.9326 5.22696 +311.7653 4.951857 +347.0144 5.22696 +367.0979 5.22696 +367.1159 29.848693 +367.5727 2.888583 +409.1312 17.331499 +433.1003 2.751032 +513.1739 100 +513.2444 12.929849 +513.3127 3.026135 +513.3802 2.751032 +525.4854 2.888583 +529.1687 18.569464 +554.4438 3.163686 +576.9581 4.814305 +635.1281 3.301238 +656.5947 3.026135 + +# SampleName = 3 5 7-trihydroxy-4'-methoxyflavone +# InChI = InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 +# InChIKey = SQFSKOYWJBQGKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012103999949886202 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0561 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +107.0129 1.950051 +109.911 1.300034 +122.004 0.803969 +122.9185 0.496066 +133.9952 0.35922 +136.8007 0.513171 +149.9959 1.505303 +151.0016 8.826548 +151.0363 0.427643 +151.959 0.513171 +163.0032 0.735546 +164.0119 1.180294 +173.0057 1.471091 +173.0313 0.410537 +208.2566 0.803969 +211.0454 0.735546 +217.0016 3.421143 +227.0371 0.701334 +228.0434 0.376326 +228.1301 0.444749 +247.8312 0.461854 +255.0372 1.009237 +256.0435 1.334246 +282.8523 0.5987 +283.0189 1.146083 +283.0372 0.735546 +284.0316 100 +284.084 5.26856 +284.1024 1.419774 +284.1205 0.975026 +284.1448 1.180294 +284.1865 1.471091 +284.2416 0.821074 +284.2663 0.615806 +284.3424 0.342114 +284.3727 0.769757 +284.3925 0.342114 +284.5398 0.530277 +284.585 0.547383 +284.6153 0.410537 +284.6604 0.393431 +284.6891 0.444749 +284.7691 0.393431 +284.7966 0.410537 +284.8265 0.513171 +284.9419 0.393431 +285.0537 0.47896 +285.2382 0.47896 +285.4223 0.47896 +286.2883 0.410537 +299.0556 50.855286 + +# SampleName = 3 5 7-trihydroxy-4'-methoxyflavone +# InChI = InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 +# InChIKey = SQFSKOYWJBQGKQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.012103999949886202 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.0561 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +104.027 12.621359 +107.015 100 +107.0511 2.11827 +108.0224 27.625772 +119.0117 5.207414 +120.0164 4.324801 +120.0253 5.64872 +121.9839 2.559576 +121.9991 9.443954 +130.0437 1.941748 +132.0213 39.717564 +135.0066 10.326567 +136.0184 8.296558 +143.0528 2.736099 +149.9963 4.324801 +151.0024 96.910856 +151.0377 1.853486 +151.0488 2.383054 +151.1093 1.853486 +155.0458 1.941748 +156.9798 3.442189 +159.0517 2.383054 +163.0036 35.657546 +163.0664 2.030009 +164.0106 35.657546 +182.0385 2.11827 +183.0418 7.590468 +184.0498 8.826125 +185.0189 3.618711 +199.0301 7.0609 +199.0435 4.766108 +200.0572 2.736099 +207.2767 3.177405 +210.0309 4.324801 +211.0295 7.413945 +211.0482 2.647838 +212.0489 3.353928 +214.0402 1.853486 +227.0321 23.300971 +227.0489 4.060018 +227.0794 2.383054 +229.3812 2.11827 +232.4593 2.11827 +239.0465 3.353928 +240.035 5.825243 +244.6378 1.853486 +255.0278 20.917917 +256.0383 3.089144 +283.0227 14.298323 +284.03 36.275375 +284.0604 6.001765 +285.044 1.941748 + +# SampleName = 3-Hydroxy-3',4',5'-trimethoxyflavone +# InChI = InChI=1S/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3 +# InChIKey = MWFLTXAQDCOKEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01223199996047697 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.0874 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000000011100000000010111011110011010100101101111000000000000000000000000000 +106.0029 7.189542 +109.5628 3.921569 +117.0349 3.431373 +133.0244 3.921569 +136.0163 4.084967 +142.0411 4.084967 +145.0235 4.575163 +147.0444 4.575163 +148.9015 3.921569 +149.0241 21.405229 +153.0375 5.228758 +154.0482 6.699346 +161.9933 3.75817 +166.0336 3.431373 +167.0533 6.045752 +169.0245 5.882353 +169.0604 3.75817 +170.0337 8.496732 +181.866 4.901961 +182.0385 37.581699 +182.5569 4.084967 +193.0337 4.411765 +194.0317 7.026144 +195.0441 15.849673 +198.0286 97.385621 +198.0718 5.392157 +209.0223 15.359477 +210.034 100 +210.0729 5.882353 +211.04 12.091503 +223.0357 5.392157 +225.0164 20.751634 +225.0692 4.575163 +226.024 59.477124 +227.0787 4.738562 +232.4178 5.228758 +237.01 4.248366 +238.0331 38.071895 +238.068 4.738562 +239.0303 15.522876 +253.0449 3.431373 +254.0216 48.856209 +266.0247 44.117647 +267.0277 50.163399 +267.0848 5.228758 +269.0439 15.686275 +269.0815 5.065359 +297.0386 51.470588 +326.0027 6.372549 + +# SampleName = Kinetin-9-riboside +# InChI = InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 +# InChIKey = CAGLGYNQQSIUGX-SDBHATRESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.007356000025993126 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.1157 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110110001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +105.0454 1.844532 +106.0284 31.422925 +106.0419 3.030303 +107.0343 3.820817 +108.498 2.173913 +117.0194 4.545455 +118.026 3.030303 +132.0253 1.976285 +132.0328 6.060606 +133.0389 86.100132 +133.0603 2.108037 +133.0774 2.042161 +133.0966 1.515152 +134.0465 100 +134.0661 2.173913 +134.0856 4.479578 +134.1548 1.383399 +138.5012 1.778656 +142.0401 2.700922 +144.0294 1.910408 +146.0464 5.731225 +158.044 2.239789 +159.0663 2.503294 +159.7792 3.820817 +163.3925 2.832675 +169.0521 11.725955 +170.0507 6.982872 +172.0635 4.018445 +173.0293 4.677207 +180.305 2.503294 +182.7885 1.317523 +184.0629 1.383399 +186.077 5.731225 +196.0613 10.869565 +199.0514 1.581028 +211.4276 1.778656 +213.0569 1.581028 +214.0492 1.646904 +214.0728 45.520422 +214.1399 1.317523 +225.7232 1.976285 +311.1666 1.844532 +317.6944 1.910408 +328.5004 1.910408 + +# SampleName = 5-Methylcytidine +# InChI = InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17) +# InChIKey = ZAYHVCMSTBRABG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05341999997199309 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1085 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000010011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111110111000000000000000000000000000 +108.0565 0.55934 +109.0392 0.843697 +115.0359 0.131242 +126.0659 100 +126.0987 2.684207 +126.1166 1.259296 +126.1411 0.812449 +126.1692 1.646772 +126.2062 0.159365 +126.2266 0.159365 +126.2541 0.062496 +126.3233 0.178114 +126.3305 0.062496 +126.3573 0.093744 +126.3789 0.190613 +126.4139 0.124992 +126.4494 0.103119 +126.4783 0.165615 +126.5109 0.131242 +126.534 0.071871 +126.5475 0.087495 +126.5631 0.171864 +126.5928 0.106243 +126.6079 0.090619 +126.647 0.118743 +126.6854 0.121867 +126.7346 0.103119 +126.748 0.096869 +126.7792 0.07812 +126.8086 0.074995 +126.8672 0.165615 +126.8777 0.081245 +126.9707 0.081245 +127.0633 0.140616 +127.0792 0.090619 +127.4562 0.071871 +133.0514 0.140616 +161.0126 0.081245 +258.113 0.290607 + +# SampleName = 3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin +# InChI = InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H +# InChIKey = JBSCMIAEEWZQBR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04595600000811828 +# MSLevel = MS2 +# IonizedPrecursorMass = 347.0480 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000001010000000011010101010000010000000001011100000010010100011110001010100101001111000000000000000000000000000 +117.6395 4.918033 +130.2938 6.352459 +150.9994 23.770492 +189.6655 4.508197 +193.7892 4.098361 +206.2221 4.098361 +226.0786 4.713115 +239.0923 8.606557 +241.0621 11.065574 +251.8861 8.606557 +254.0686 7.172131 +259.5376 6.967213 +267.0458 6.352459 +267.0822 100 +267.1037 5.327869 +267.1278 4.098361 +267.1451 4.303279 +269.0517 9.016393 +282.0663 4.918033 +283.0747 5.327869 +285.0497 6.147541 +285.067 8.401639 +311.0717 37.704918 +311.0969 4.918033 +328.8755 9.016393 +347.0467 44.672131 + +# SampleName = N2-Isobutyryl-2'-deoxyguanosine +# InChI = InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1 +# InChIKey = SIDXEQFMTMICKG-DJLDLDEBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005292000025747257 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.1459 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000100000000000010000000000000010001000010011000001011011110110100011110011110010011100111110001011110011111011101011110111010111011011111111111000000000000000000000000000 +117.0558 5.273583 +135.0274 0.569448 +152.0564 10.918544 +204.0827 0.792275 +204.0919 1.015103 +222.0977 100 +222.1424 3.812825 +222.1977 0.594206 +222.2368 1.089379 + +# SampleName = N4-Anisoyl-2'-deoxycytidine +# InChI = InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24)/t12-,13+,15?/m1/s1 +# InChIKey = ZASFNFUJGOZQBW-NEJHNUGDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03867200007334759 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.1347 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000010001000010000000001001111010110100011111001111000010100111110001011110001111011100011110111110101011111111111111000000000000000000000000000 +135.043 80.444735 +135.0825 1.962067 +246.087 100 +246.1144 2.223676 +246.1318 4.70896 +246.1721 1.504251 + +# SampleName = 8-Geranyloxy psoralen +# InChI = InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ +# InChIKey = SOVNCTNQAWWYAQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01481600003216954 +# MSLevel = MS2 +# IonizedPrecursorMass = 339.1591 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000000000001010100000010000010000001011010001001100110110101001011111000000011011011111011011110101101111000000000000000000000000000 +137.131 56.25 +157.0379 9.027778 +203.0319 100 +229.0527 10.069444 +243.0665 8.680556 + +# SampleName = Vitexin-2"-rhamnoside +# InChI = InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3 +# InChIKey = LYGPBZVKGHHTIE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06836000000021158 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.1709 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +271.0675 1.263042 +313.067 3.679297 +343.085 1.427787 +397.0959 4.228446 +415.1103 3.624382 +433.1077 34.98078 +579.1693 100 + +# SampleName = 2',5-Dimethoxyflavone +# InChI = InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 +# InChIKey = QNKIRTADURZGPG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015071999996507657 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0965 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010001000011010001000000110000000000011100000000010010011110011010100101101111000000000000000000000000000 +137.0226 1.996198 +150.0297 0.271592 +240.0735 0.31233 +249.057 0.583922 +251.0687 0.393808 +267.0655 0.420967 +268.0722 5.45899 +268.1191 0.434546 +283.0962 100 + +# SampleName = 4-Hydroxy-2',3,4',6'-tetramethoxychalcone +# InChI = InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ +# InChIKey = BAHHZVVNFAOLAZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03564000002143075 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.1333 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000111011110011010100101101111000000000000000000000000000 +104.9936 1.345533 +145.0312 1.991389 +177.0537 13.186222 +180.038 1.291712 +195.0641 65.016146 +195.1021 3.2831 +262.9872 2.099031 +327.1275 1.345533 +345.1321 100 + +# SampleName = 2',6-Dihydroxyflavone +# InChI = InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H +# InChIKey = YCGXYGWBHFKQHY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +101.0374 21.675774 +109.0281 71.220401 +115.054 4.553734 +121.0257 8.56102 +127.0519 7.468124 +128.0587 9.107468 +128.0655 4.735883 +137.0222 100 +145.0294 8.196721 +152.061 18.397086 +153.071 11.47541 +164.0606 4.371585 +165.0701 14.3898 +181.063 19.307832 +227.0708 7.832423 + +# SampleName = 3',6-Dimethylflavone +# InChI = InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 +# InChIKey = JAFAHOKDGKCLNO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0443119999999908 +# MSLevel = MS2 +# IonizedPrecursorMass = 251.1067 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000000000100000000000010000000011010001000000110000000000010100000000010000011100011010100101101111000000000000000000000000000 +135.0448 6.478873 +165.0658 3.098592 +208.0866 3.098592 +251.1057 100 +251.1463 4.084507 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 +# InChIKey = UCTWMZQNUQWSLP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01927599998907681 +# MSLevel = MS2 +# IonizedPrecursorMass = 184.0968 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +107.0519 12.934028 +109.0254 4.253472 +120.0793 4.774306 +133.0552 4.340278 +135.043 14.0625 +137.0576 3.472222 +148.0767 4.774306 +151.0618 8.506944 +166.086 100 +166.1285 3.645833 +166.1439 2.517361 +166.1757 1.909722 +166.2041 1.822917 +181.0678 2.604167 + +# SampleName = 2',3'-Dideoxyadenosine +# InChI = InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13) +# InChIKey = WVXRAFOPTSTNLL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -6.559999690125551E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 236.1142 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000001000010010000001001010110111100001110001110010001000111100001101110011011011101011100101001101111011111011111000000000000000000000000000 +109.0503 5.131004 +119.0349 86.462882 +119.0622 3.60262 +136.062 100 +136.0974 2.838428 + +# SampleName = Dichlorobenzimidazole Riboside, DRB (5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole) +# InChI = InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2 +# InChIKey = XHSQDZXAVJRBMX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011776000008012488 +# MSLevel = MS2 +# IonizedPrecursorMass = 319.0247 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010010000001001010100110101011110011100010101010110100001001110011100011110011110111010101011011111011111000000000000000000000000000 +123.994 4.186047 +151.0035 13.023256 +152.0136 20 +186.9811 100 +187.0213 5 + +# SampleName = 5'-Iodo-5'-deoxyadenosine +# InChI = InChI=1S/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14) +# InChIKey = FUWWLIOFNXNKQR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03675600004271473 +# MSLevel = MS2 +# IonizedPrecursorMass = 378.0058 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000001000000000010000000000000001001000010010000001001010110011100011110011110010001010010100001001110011100011111011100111010101111011111011111000000000000000000000000000 +119.0339 11.91904 +136.0612 100 +136.0964 1.949025 + +# SampleName = Chrysophanic acid +# InChI = InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 +# InChIKey = LQGUBLBATBMXHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +173.0782 8.333333 +176.9876 100 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 +# InChIKey = DFPMSGMNTNDNHN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.029703999871344422 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.1719 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +109.0258 0.34121 +119.056 0.247377 +122.2369 0.230316 +136.0208 0.204726 +150.999 1.032159 +151.0091 0.230316 +164.9196 0.34974 +177.027 0.170605 +212.6374 0.170605 +235.027 0.383861 +251.2422 0.221786 +270.0169 0.213256 +271.0624 2.371407 +271.4703 0.204726 +300.9695 0.196196 +312.3286 0.196196 +313.0736 0.272968 +332.4368 0.204726 +337.4548 0.290028 +373.0798 0.187665 +399.3441 0.204726 +417.2992 0.409452 +451.3314 0.187665 +459.1089 2.311695 +459.1825 0.204726 +501.1602 0.213256 +574.6529 0.213256 +579.0342 0.255907 +579.0753 0.452103 +579.1705 100 + +# SampleName = Dihydrocapsaicin +# InChI = InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) +# InChIKey = XJQPQKLURWNAAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06778800002393837 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.2074 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010001000000000001111000000100010001011110111110000001111011000001101011011011011011111111111000000000000000000000000000 +170.1544 100 +170.1958 2.937616 +170.2126 1.056951 +170.241 0.717428 +170.2751 1.532284 + +# SampleName = Epinephrine +# InChI = InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 +# InChIKey = UCTWMZQNUQWSLP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.067276000009997 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.0822 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100010000001010000100010000000110100000010001100011000001100011010101111011111111111000000000000000000000000000 +122.0364 19.515306 +122.0623 1.27551 +137.0209 4.081633 +149.048 5.102041 +163.5275 2.869898 +164.0722 100 +164.114 3.443878 +164.1912 1.403061 +182.082 14.923469 + +# SampleName = Lithocholic acid +# InChI = InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27) +# InChIKey = SMEROWZSTRWXGI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0691399999936948 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.2904 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000101010111011010110101100111000000000000000000000000000 +107.2117 2.085402 +130.299 2.383317 +204.9249 4.568024 +253.0521 3.67428 +256.5838 3.177756 +303.501 2.581927 +342.3254 3.376365 +375.2898 100 + +# SampleName = Panthenol +# InChI = InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) +# InChIKey = SNPLKNRPJHDVJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01591200003758786 +# MSLevel = MS2 +# IonizedPrecursorMass = 206.1387 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110000001000011000001110000011010011011111110010000000000000000000000000000 +102.0557 39.408867 +114.9441 21.182266 +114.9499 36.945813 +170.1158 28.571429 +173.9578 24.137931 +188.1263 64.53202 +206.1381 100 + +# SampleName = Seneciphylline +# InChI = InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3 +# InChIKey = FCEVNJIUIMLVML-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0011640000252555183 +# MSLevel = MS2 +# IonizedPrecursorMass = 334.1649 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000001000000001000001000100000010110001100011101110001001101100010101111001111001000111110010011111011111111110011000000000000000000000000000 +103.0547 0.683177 +120.0801 1.764873 +306.1687 1.167094 +334.1626 100 + +# SampleName = Dihydrocapsaicin +# InChI = InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) +# InChIKey = XJQPQKLURWNAAH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06778800002393837 +# MSLevel = MS2 +# IonizedPrecursorMass = 306.2074 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010001000000000001111000000100010001011110111110000001111011000001101011011011011011111111111000000000000000000000000000 +141.8552 1.815642 +152.143 5.586592 +170.1539 100 +170.1898 1.606145 +170.6053 1.46648 + +# SampleName = Panthenol +# InChI = InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) +# InChIKey = SNPLKNRPJHDVJA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03208799998333234 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.1241 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110000001000011000001110000011010011011111110010000000000000000000000000000 +100.0421 0.590396 +101.0607 2.903875 +102.0562 17.969912 +102.0824 0.100586 +102.0878 0.50293 +102.1027 0.201172 +102.1213 0.144319 +102.1507 0.275518 +102.2453 0.096213 +102.325 0.096213 +102.4417 0.113706 +102.5961 0.087466 +120.6234 0.135572 +126.0936 2.007347 +129.0556 2.344092 +129.0847 0.113706 +130.0499 0.99274 +146.0796 0.214292 +146.0879 0.231785 +156.1024 1.832415 +172.0993 0.848421 +174.1142 1.176419 +204.0884 0.161812 +204.1241 100 + +# SampleName = (+/-)-Catechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 +# InChIKey = PFTAWBLQPZVEMU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06216799999947398 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.0717 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +105.0358 9.380531 +108.0185 19.646018 +109.03 67.433628 +113.0586 3.893805 +121.0302 14.513274 +122.0379 14.867257 +123.0105 4.60177 +123.0453 100 +124.0146 5.663717 +125.0224 11.327434 +135.0448 15.044248 +137.0212 13.80531 +143.0532 6.19469 +145.028 5.840708 +146.0367 5.132743 +146.0458 5.309735 +149.0665 4.424779 +150.0304 5.663717 +153.25 3.893805 +159.042 10.088496 +164.0085 5.840708 +164.0173 3.893805 +175.0351 4.070796 +187.041 9.026549 +203.0688 11.681416 +213.4818 3.539823 +230.8614 5.309735 + +# SampleName = Cryptopine +# InChI = InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3 +# InChIKey = XPOJSWHIKCNLEQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0011639999684120994 +# MSLevel = MS2 +# IonizedPrecursorMass = 370.1649 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001000000010110000001001100110001000101110110101111011111001000011011011111111011111111111111000000000000000000000000000 +165.0873 3.159693 +194.1159 2.220325 +204.1004 5.807003 +205.1103 3.24509 +370.1618 100 + +# SampleName = (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde +# InChI = InChI=1S/C22H25NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1 +# InChIKey = CLSKRRFGIZCINS-INIZCTEOSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.05110000000740911 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.1806 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110010001000010110001000001110110100110011111000000011011011111111011111111111111000000000000000000000000000 +281.115 0.616547 +282.1208 0.795545 +293.1132 3.649562 +294.1208 3.202068 +295.0992 0.706046 +295.129 0.606603 +307.0975 1.272872 +310.1171 2.595465 +313.1386 1.382259 +313.1457 1.929196 +322.1068 0.50716 +323.0928 1.103819 +323.1284 0.527049 +324.1569 1.780032 +325.139 5.399761 +326.1131 1.203262 +334.1417 0.785601 +335.1437 0.934765 +336.1175 1.59109 +338.1098 1.262928 +341.135 6.105807 +350.1395 0.825378 +351.1436 1.22315 +352.1494 1.183373 +353.1352 33.392999 +353.202 0.666269 +354.1268 0.855211 +356.1822 1.342482 +366.1662 29.922434 +366.257 0.566826 +369.1551 2.555688 +384.178 100 + +# SampleName = Strychnine +# InChI = InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 +# InChIKey = QMGVPVSNSZLJIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003943999956845801 +# MSLevel = MS2 +# IonizedPrecursorMass = 335.1754 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100010010110010010001111110001000111100001101110000111001001011000111101101011111111011111000000000000000000000000000 +273.0428 1.906412 +335.1728 100 + +# SampleName = Hesperetin +# InChI = InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3 +# InChIKey = AIONOLUJZLIMTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.01416800000697549 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.0863 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000000000000000010101000010010001000000110000000000011100011000010110011110001010110101101111000000000000000000000000000 +117.0308 24.367089 +136.045 7.911392 +149.0558 9.493671 +153.0157 100 + +# SampleName = Picrotoxinin +# InChI = InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3 +# InChIKey = PIMZUZSSNYHVCU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03576800003202152 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.1020 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000100100100000000000100000000000000010000001000000001000001000100000010000010000001011010011001000100110001001001100001000110110010110011010110101100111000000000000000000000000000 +137.0609 44.615385 +159.0721 41.538462 +175.1096 100 +203.1064 41.538462 +219.1072 32.307692 +257.0763 33.846154 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.07192400005351374 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.1548 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +265.0491 77.380952 +265.0862 48.809524 +276.0374 32.142857 +276.0751 38.095238 +277.0464 46.428571 +277.0784 58.333333 +279.0701 55.952381 +280.0719 82.142857 +281.0852 34.52381 +289.0468 33.333333 +292.0761 35.714286 +293.0771 30.952381 +294.0808 25 +295.0573 29.761905 +295.0823 36.904762 +306.0595 33.333333 +307.065 76.190476 +309.0688 55.952381 +310.0824 40.47619 +319.0517 46.428571 +322.0856 45.238095 +323.0918 100 +325.1019 70.238095 +334.0938 30.952381 +335.0526 42.857143 +337.0711 66.666667 +338.0677 27.380952 +350.0731 32.142857 +351.0669 33.333333 +352.1174 30.952381 +366.0951 27.380952 + +# SampleName = Karanjin +# InChI = InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 +# InChIKey = LKPQNZRGGNOPPU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.06513599998925201 +# MSLevel = MS2 +# IonizedPrecursorMass = 293.0809 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000010000010001001011010001000000110000001000011100000000010010011110001010100101101111000000000000000000000000000 +194.0717 4.103672 +221.0498 2.37581 +221.0617 4.211663 +249.0499 2.483801 +250.0683 7.451404 +277.0501 55.291577 +277.0917 3.563715 +278.0553 100 +278.0956 4.103672 +278.1157 2.807775 +278.1275 3.671706 +293.0788 99.568035 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.023339999984273163 +# MSLevel = MS2 +# IonizedPrecursorMass = 301.0354 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +104.2972 1.679389 +107.0128 12.748092 +108.9899 1.679389 +121.0288 20.916031 +125.0229 3.206107 +125.1384 1.679389 +149.0207 2.290076 +151.0028 100 +151.0395 1.755725 +151.0489 1.832061 +159.3653 2.59542 +163.0068 2.442748 +163.038 1.984733 +178.9975 48.70229 +179.0139 1.679389 +193.0131 3.435115 +214.0225 2.59542 +229.0422 1.755725 +229.0587 1.679389 +231.9251 1.908397 +240.0457 2.519084 +245.0455 2.519084 +257.0445 1.984733 +272.0201 2.21374 +273.0402 17.022901 +273.0603 1.679389 +300.0222 1.908397 +301.0331 65.496183 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.02024399995548265 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.0859 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +107.0464 48.163265 +111.046 15.918367 +119.0465 18.367347 +135.0408 100 +135.047 11.836735 +211.0759 21.22449 +229.082 71.020408 +229.1235 10.204082 + +# SampleName = Fisetin +# InChI = InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H +# InChIKey = XHEFDIBZLJXQHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014039999939541303 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.0550 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +137.0198 97.222222 +145.0644 55.555556 +157.0587 100 + +# SampleName = Luteolin +# InChI = InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +# InChIKey = IQPNAANSBPBGFQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.06204000004572663 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.0404 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0138 1.351559 +133.0288 7.03425 +149.0248 2.019659 +151.0028 5.421594 +175.0397 3.647673 +197.0613 0.929197 +198.0336 0.821686 +199.0414 2.910459 +201.0198 0.790969 +213.0586 1.075104 +215.0376 0.913838 +217.0495 2.45738 +241.0509 1.927507 +243.0288 1.34388 +256.0324 2.442021 +257.0378 1.612656 +285.0398 100 + +# SampleName = Pinocembrine +# InChI = InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 +# InChIKey = URFCJEUYXNAHFI-CYBMUJFWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017135999996753526 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0663 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +107.0136 7.24234 +108.0216 0.537966 +125.0236 1.039784 +133.0282 0.678305 +136.0167 1.4204 +141.0699 0.591125 +145.0654 8.035467 +151.0035 15.894448 +164.0106 2.817411 +169.066 4.112356 +171.0443 6.655468 +172.0529 1.60114 +177.0183 0.533713 +183.0811 1.403389 +185.0608 2.202896 +187.0759 4.122988 +193.0654 0.635778 +211.0764 6.276978 +213.0552 20.542644 +213.0968 0.767611 +227.0726 1.820154 +255.0664 100 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025159999950119527 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0612 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +132.02 1.179237 +195.0444 0.573587 +211.0366 2.023585 +212.0474 0.840785 +223.0416 0.758844 +224.0459 1.278991 +226.0275 0.808721 +239.0339 2.960561 +240.0416 1.906017 +267.0303 4.146924 +268.0374 100 +268.0923 1.14361 +268.1875 1.549752 +283.0603 52.12512 + +# SampleName = N-acetylcytisine +# InChI = InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3 +# InChIKey = WCRIKJOQMRFVPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.046248000018067614 +# MSLevel = MS2 +# IonizedPrecursorMass = 233.1285 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000000000000000000001000000001100010000110000010000011110001000010100011001110000110000000111000110100101001111011110111000000000000000000000000000 +148.0738 2.364791 +160.0726 2.824611 +191.1166 7.313335 +233.1266 100 + +# SampleName = N-alpha-(tert-Butoxycarbonyl)-L-histidine +# InChI = InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16) +# InChIKey = AYMLQYFMYHISQO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.017976000037833728 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.1292 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000000000000011000000011011110010000001100011000000010100011100001011111001000010000010111101010111110111111111011000000000000000000000000000 +110.0709 100 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025159999950119527 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.0612 +# NumPeaks = 95 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +104.027 12.45614 +104.0543 0.635965 +105.0356 1.907895 +107.0154 3.157895 +112.6482 0.701754 +117.0342 1.030702 +117.3468 0.504386 +127.0511 0.679825 +128.0644 0.570175 +130.0408 1.754386 +132.021 56.732456 +132.0536 1.315789 +132.0744 1.140351 +132.1291 1.052632 +134.0377 5.175439 +135.0065 10.219298 +141.032 0.526316 +142.044 3.77193 +143.0534 1.359649 +147.0048 1.644737 +151.0019 6.140351 +151.0604 0.701754 +152.0604 0.767544 +153.0344 0.921053 +154.0399 6.951754 +155.0479 2.5 +156.0579 1.798246 +158.0335 0.789474 +166.0401 2.675439 +167.0489 17.302632 +167.087 0.570175 +168.0573 1.096491 +170.0397 2.54386 +171.0452 2.083333 +178.0408 1.381579 +179.0495 3.72807 +180.0563 3.289474 +182.0372 2.916667 +183.0434 12.916667 +184.0521 10.723684 +194.0368 1.929825 +195.0447 25.921053 +195.0913 1.162281 +196.0519 9.561404 +197.0239 3.157895 +198.0349 3.75 +199.0459 2.149123 +200.0396 0.504386 +207.0801 0.679825 +210.0319 2.390351 +211.0398 100 +211.0857 3.662281 +211.1319 1.052632 +211.1746 1.20614 +211.2794 0.548246 +211.3926 0.548246 +211.6107 0.548246 +212.0479 7.017544 +212.0913 0.745614 +222.0298 0.811404 +223.04 25.504386 +223.0859 0.877193 +223.1134 0.504386 +224.0486 7.083333 +225.021 0.745614 +226.0262 7.061404 +239.0347 98.969298 +239.0812 4.320175 +239.1408 0.789474 +239.1793 0.942982 +239.2208 0.548246 +239.2711 0.504386 +239.4677 0.504386 +239.8219 0.504386 +240.0166 0.592105 +240.0424 14.934211 +240.0905 0.657895 +240.1063 1.008772 +240.2566 0.570175 +250.0245 1.513158 +251.0388 1.600877 +267.0297 93.114035 +267.0878 1.447368 +267.1349 1.030702 +267.1822 1.096491 +267.2177 0.701754 +267.2814 0.614035 +267.3368 0.592105 +267.3686 0.526316 +267.5639 0.833333 +268.0132 0.899123 +268.036 31.578947 +268.0929 0.921053 +268.1307 0.657895 +268.2772 0.526316 + +# SampleName = 3,4,2',4',6'-Pentamethoxychalcone +# InChI = InChI=1S/C20H22O6/c1-22-14-11-18(25-4)20(19(12-14)26-5)15(21)8-6-13-7-9-16(23-2)17(10-13)24-3/h6-12H,1-5H3/b8-6+ +# InChIKey = TVKGYMYAOVADOP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014423999971313606 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.1489 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100000000000011011110011010100101101111000000000000000000000000000 +152.0423 1.137656 +180.0411 1.327266 +191.0693 22.487675 +191.1048 1.099735 +195.064 54.948805 +195.1032 2.237391 +195.1392 0.948047 +317.1382 1.40311 +341.1369 3.716344 +359.1478 100 + +# SampleName = Histidylserine +# InChI = InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17) +# InChIKey = KRBMQYPTDYSENE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.019072000014830337 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.1088 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001011110111000011110011000000010000111100001011111001000010000011110101010101101111111011011000000000000000000000000000 +106.047 0.618945 +109.0652 0.672766 +110.0715 100 +110.0999 2.637244 +110.112 0.726588 +110.1281 0.995694 +110.1428 0.914962 +110.1687 1.23789 +110.3863 0.780409 +110.5864 0.672766 +124.0853 0.914962 + +# SampleName = Chrysophanic acid +# InChI = InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 +# InChIKey = LQGUBLBATBMXHT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015200000007098424 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.0652 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +176.9872 100 +177.0115 1.17713 +177.0308 4.652466 +177.0686 1.289238 + +# SampleName = Luteolin-7-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 +# InChIKey = PEFNSGRTCBGNAN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.014539999995122344 +# MSLevel = MS2 +# IonizedPrecursorMass = 447.0933 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +106.1401 0.62637 +112.2768 0.876918 +127.2041 1.378014 +133.0273 0.720326 +133.0371 1.378014 +170.6014 0.908237 +176.8272 0.62637 +209.1888 0.689007 +227.0387 0.720326 +244.0797 0.814281 +255.03 1.440651 +265.0236 1.033511 +273.52 0.657689 +283.0214 1.941748 +284.0292 12.339493 +285.0396 75.571563 +285.0983 4.071406 +285.1493 0.689007 +285.2022 1.096148 +285.4314 0.782963 +285.6132 0.720326 +285.7664 0.814281 +285.7956 0.908237 +285.9215 0.751644 +285.9491 1.033511 +287.276 0.751644 +296.0387 1.534607 +327.0523 2.254933 +427.9876 1.597244 +430.115 0.62637 +430.6091 1.284059 +446.0899 1.346696 +447.0905 100 + +# SampleName = Laudanosine +# InChI = InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +# InChIKey = KGPAYJZAMGEDIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005655999927967059 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.20129 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000010110001000001110110100110011111000000011011011111111011011111111111000000000000000000000000000 +114.79332 0.117757 +115.821976 0.11942 +118.565857 0.114303 +127.99028 0.127965 +136.972672 0.145922 +151.075409 0.90907 +165.091202 0.761392 +165.609482 0.123448 +174.067154 0.194143 +182.522339 0.122696 +188.104919 0.201587 +188.46402 0.130615 +189.091034 2.766999 +190.086731 0.608617 +190.269089 0.130267 +191.094009 0.663778 +205.785263 0.512092 +206.117538 100 +206.451096 0.334653 +230.701889 0.146502 +295.132507 0.683497 +296.140839 0.563163 +315.159515 0.451383 +327.159149 12.839354 +329.170807 0.198214 +342.161285 0.270537 +343.181793 0.211784 +364.194763 0.119256 + +# SampleName = Laudanosine +# InChI = InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +# InChIKey = KGPAYJZAMGEDIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005655999927967059 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.20129 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000010110001000001110110100110011111000000011011011111111011011111111111000000000000000000000000000 +95.275635 0.137932 +109.230049 0.112349 +112.897484 0.120796 +118.76619 0.137379 +121.199219 0.128097 +127.285881 0.112112 +136.120056 0.113286 +139.846436 0.119639 +141.827332 0.1309 +145.362396 0.116767 +151.075409 0.870932 +165.090881 0.797004 +174.067368 0.361865 +188.104156 0.160728 +188.464264 0.133881 +189.090881 3.136832 +190.087479 0.544998 +191.094193 0.724776 +192.101593 0.133088 +205.782944 0.48615 +206.117538 100 +206.452042 0.297296 +215.909912 0.125084 +218.095947 0.119836 +220.543503 0.148278 +295.133057 0.670844 +296.141113 0.613658 +302.474792 0.132072 +312.142822 0.143827 +315.158875 0.462015 +326.177246 0.161751 +327.159088 13.585671 +341.170868 0.241117 +343.183411 0.204461 +380.929535 0.12339 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002795999989757547 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.46852 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +354.606018 71.651467 +469.603546 71.349261 +481.499146 74.482876 +576.36731 100 + +# SampleName = Laudanosine +# InChI = InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +# InChIKey = KGPAYJZAMGEDIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005655999927967059 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.20129 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000010110001000001110110100110011111000000011011011111111011011111111111000000000000000000000000000 +103.62616 0.141158 +103.809204 0.139857 +110.980759 0.131229 +117.141563 0.11882 +120.043007 0.129111 +151.075516 0.845217 +154.832077 0.119212 +158.07103 0.150515 +162.092834 0.176253 +165.091217 0.913297 +174.067841 0.303333 +178.253159 0.119089 +185.919754 0.143416 +189.090988 3.340915 +190.086411 0.595948 +191.093979 0.933582 +191.213318 0.133446 +203.108505 0.155396 +205.786423 0.292964 +206.117584 100 +206.448105 0.164704 +213.188675 0.112191 +219.534698 0.122488 +295.132965 0.790344 +296.139313 0.723351 +312.132874 0.120273 +315.158691 0.558687 +326.176727 0.180864 +327.159149 13.161351 +341.186859 0.160951 +343.177338 0.208534 + +# SampleName = Laudanosine +# InChI = InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +# InChIKey = KGPAYJZAMGEDIQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005655999927967059 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.20129 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001001000000000110000001000010110001000001110110100110011111000000011011011111111011011111111111000000000000000000000000000 +98.725624 0.117806 +103.998093 0.125048 +106.537758 0.135152 +108.23613 0.126051 +110.286339 0.124801 +111.144402 0.143388 +130.237061 0.130099 +150.068024 0.178581 +151.075363 1.116159 +162.090851 0.204933 +165.090866 0.822112 +172.609467 0.117772 +174.067322 0.372437 +175.784531 0.114732 +188.106232 0.183662 +189.090912 3.694619 +190.086426 0.726916 +191.093704 0.994192 +191.655746 0.133193 +192.102859 0.167927 +203.107162 0.135513 +205.782608 0.321944 +206.117584 100 +206.452789 0.207767 +210.538666 0.130692 +218.645981 0.178747 +264.111938 0.259756 +270.707031 0.149467 +274.085449 0.115959 +280.111145 0.147104 +295.13324 0.634629 +295.874573 0.130982 +296.140533 0.726161 +315.158417 0.566746 +327.159119 13.48434 +329.176788 0.195732 +341.173065 0.161934 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.06010 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +77.521111 0.121688 +78.692749 0.113723 +91.05365 0.270116 +108.7789 0.117635 +111.007736 0.478321 +119.049088 0.415969 +119.676193 0.139733 +121.028122 1.056367 +127.229187 0.127743 +131.049301 0.439608 +133.028564 1.222625 +141.070236 0.26211 +145.028427 9.230497 +147.044373 0.518118 +149.023407 13.846413 +152.805466 0.149883 +153.018173 49.220832 +153.22908 0.141455 +153.852325 0.144817 +154.02179 0.427097 +157.064499 0.175726 +159.043961 9.59848 +161.061539 0.165917 +165.018311 2.37398 +169.064911 1.229162 +173.059448 1.01647 +175.074829 0.305993 +177.018478 0.282288 +181.064911 0.669479 +183.045517 0.257625 +185.060532 0.431746 +187.039154 2.849705 +188.454056 0.126641 +194.698883 0.124415 +197.059875 3.301142 +198.639282 0.13695 +199.076126 0.221396 +200.045822 0.134509 +201.054672 0.843959 +203.070404 0.552628 +211.038818 0.135754 +214.859253 0.13006 +215.070541 37.343378 +215.425659 0.151627 +215.731735 0.112719 +216.073303 0.585362 +220.560745 0.145782 +225.054962 5.266561 +227.070633 1.174206 +229.049622 0.691118 +243.065567 27.607957 +244.068924 0.509976 +252.877167 0.144586 +253.04985 17.231773 +254.054169 0.577654 +270.415527 0.124381 +270.55954 0.360397 +270.866547 0.575036 +271.060547 100 +271.559753 0.178363 +271.736511 0.16852 +271.868958 0.467405 +272.063477 80.182748 +272.260498 0.291625 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.06010 +# NumPeaks = 68 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +73.225258 0.208413 +74.792336 0.180229 +75.021057 0.192543 +89.0383 0.246814 +104.096657 0.198136 +109.02813 0.206844 +111.007591 0.575705 +115.055046 0.343126 +119.049011 0.770209 +121.028046 1.528376 +124.356079 0.183697 +129.070435 0.230408 +131.04924 0.78283 +133.028183 1.867098 +141.070389 0.409905 +145.028442 14.651884 +146.030624 0.406549 +147.044312 0.538973 +149.023407 22.178556 +150.025986 0.51153 +153.018158 80.92616 +154.0215 2.201083 +157.065063 0.407362 +158.723709 0.23824 +159.043915 15.402567 +160.047485 0.592598 +161.059753 0.268158 +165.018204 3.827655 +169.064713 2.38384 +173.059525 1.691067 +175.075653 0.453411 +177.017746 0.389677 +181.065247 1.132559 +183.044373 0.429495 +185.059082 0.814876 +187.039062 4.747657 +188.040222 0.260971 +193.785156 0.208061 +197.05983 5.850527 +198.06218 0.503387 +199.075439 0.296641 +201.054642 1.585615 +203.070541 0.804327 +211.037781 0.249573 +213.055618 0.286812 +214.932022 0.320971 +215.070465 61.073443 +216.07373 3.70141 +225.054779 8.849922 +226.059906 0.464347 +227.069992 2.034497 +229.050491 0.933358 +231.722153 0.22233 +242.899918 0.276072 +243.065475 46.199132 +244.068939 2.943122 +249.194473 0.201156 +249.352448 0.196977 +253.049652 28.69322 +254.053192 2.283064 +270.867706 0.317461 +271.060455 52.251891 +271.248352 0.242212 +271.566071 0.266543 +271.672821 0.27606 +271.867523 0.618419 +272.063538 100 +272.253204 0.230512 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2.8000016527585103E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09134 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +50.049225 0.698941 +53.305023 0.536326 +59.492592 0.573078 +60.199429 0.593086 +63.67799 0.629723 +64.136902 0.60418 +65.189117 0.627107 +66.757919 0.604567 +78.773384 0.597571 +84.327919 0.517164 +95.477295 0.57063 +96.072968 0.532258 +96.960785 1.130416 +100.605736 0.595946 +119.897774 0.614426 +120.044197 100 +122.887665 0.756879 +131.68718 0.715028 +163.372711 0.659173 +167.349869 0.525922 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2.8000016527585103E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09134 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +53.694462 0.611163 +57.889111 0.556393 +65.245659 0.612644 +66.157784 0.537329 +67.461014 0.554153 +69.602898 0.506588 +77.219337 0.50487 +91.066689 0.643661 +92.039513 0.570618 +96.960655 1.292741 +99.719177 0.571486 +101.260651 0.500268 +102.279175 0.586937 +110.984009 0.627295 +116.405701 0.538106 +120.044182 100 +122.743988 0.561666 +123.825714 0.578935 +130.904556 0.555192 +141.650177 0.76839 + +# SampleName = 4-methylumbelliferyl glucuronide +# InChI = InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +# InChIKey = ARQXEQLMMNGFDU-JHZZJYKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011908000033145072 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.08672 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000000000001000100000000000010000000011010001000000110000001001001100010000110110011110001010100101101111000000000000000000000000000 +100.681831 0.117063 +101.956604 0.133431 +105.069016 0.240166 +111.07888 0.128052 +118.935005 0.115371 +121.06382 0.202105 +148.514084 0.131198 +168.973404 0.129509 +177.054108 100 +190.249969 0.108166 +219.254578 0.126083 +281.129639 0.141043 +304.068115 1.462625 +322.704956 0.129997 +335.109528 0.62657 +350.879272 0.126876 +353.545074 0.121087 +356.204773 0.136396 +371.753052 0.128681 +379.673462 0.122683 +392.143951 0.142341 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2.8000016527585103E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09134 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +51.057686 0.496036 +53.193432 0.426928 +57.358028 0.496967 +60.602314 0.460508 +62.626198 0.474879 +64.290359 0.558911 +67.67778 0.446652 +68.476768 0.480788 +68.879524 0.491697 +74.001465 0.494854 +80.897873 0.578759 +86.697899 0.45726 +88.204239 0.441717 +90.921722 0.457436 +92.947548 0.458597 +95.531097 0.456593 +96.960838 0.926658 +98.41317 0.456944 +102.386971 0.442219 +109.813461 0.554698 +117.218575 0.519351 +119.898506 0.591422 +120.044189 100 +124.967888 0.598871 +130.024109 0.443673 +141.286453 0.560235 +154.837265 0.538008 +155.500778 0.436344 +159.53299 0.462141 +163.757767 0.449916 +189.0728 0.464357 +194.767166 0.681569 +198.466385 0.417273 + +# SampleName = 4-methylumbelliferyl glucuronide +# InChI = InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +# InChIKey = ARQXEQLMMNGFDU-JHZZJYKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011908000033145072 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.08672 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000000000001000100000000000010000000011010001000000110000001001001100010000110110011110001010100101101111000000000000000000000000000 +103.060547 0.096529 +105.069031 0.236948 +106.198227 0.085234 +121.064888 0.168227 +123.210594 0.095593 +123.845131 0.094337 +125.488976 0.092747 +138.083588 0.112196 +150.255402 0.093651 +177.054214 100 +177.323959 0.357778 +184.728302 0.111654 +209.773285 0.101043 +215.625061 0.121752 +235.973862 0.104308 +302.434021 0.133341 +304.068512 1.669408 +306.31958 0.132221 +313.430939 0.114622 +335.110901 0.791361 +340.692871 0.122483 +361.120575 0.100706 +367.613342 0.09803 + +# SampleName = 4-methylumbelliferyl glucuronide +# InChI = InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +# InChIKey = ARQXEQLMMNGFDU-JHZZJYKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011908000033145072 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.08672 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000000000001000100000000000010000000011010001000000110000001001001100010000110110011110001010100101101111000000000000000000000000000 +105.069496 0.294451 +121.064407 0.15906 +126.50441 0.089796 +175.280899 0.087319 +177.054276 100 +188.455322 0.094149 +263.810181 0.098541 +303.065338 0.148599 +303.488281 0.095728 +304.068115 1.875239 +321.312836 0.096799 +335.110779 0.803381 +394.292389 0.095362 + +# SampleName = 4-methylumbelliferyl glucuronide +# InChI = InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +# InChIKey = ARQXEQLMMNGFDU-JHZZJYKESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011908000033145072 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.08672 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000000000001000100000000000010000000011010001000000110000001001001100010000110110011110001010100101101111000000000000000000000000000 +105.069542 0.262374 +120.002678 0.084147 +121.06485 0.21317 +132.361069 0.094236 +134.615936 0.081744 +139.776443 0.085194 +140.512466 0.107843 +149.058395 0.095414 +150.256165 0.082688 +158.481964 0.109621 +177.054367 100 +216.393707 0.083415 +220.618271 0.101578 +235.060623 0.094831 +295.101685 0.08671 +303.063232 0.109216 +304.067932 1.537224 +335.109619 0.501636 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-QHQSXHFQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 6.760000132999266E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.18049 +# NumPeaks = 122 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +81.932442 0.10826 +83.520447 0.119551 +90.251411 0.14044 +91.053986 0.514337 +92.035049 0.132975 +93.068932 0.311572 +94.065201 0.180377 +95.772675 0.125946 +96.080521 0.432678 +100.26886 0.118291 +104.190292 0.11733 +105.069626 0.672199 +106.065147 0.35963 +107.08567 0.284694 +108.080261 0.748061 +108.572472 0.138487 +109.102005 0.119347 +110.096107 1.574356 +113.334099 0.130663 +117.069626 0.45041 +120.080757 0.352433 +122.096077 1.466049 +124.111954 0.592057 +130.064972 6.193013 +132.080643 1.609718 +134.096313 7.397156 +134.391861 0.110916 +135.104355 0.916791 +136.111572 0.434106 +138.12796 0.228583 +142.064957 1.18313 +143.073135 1.450071 +144.080673 5.316467 +145.990891 0.122808 +146.095795 0.336261 +148.111771 0.318722 +154.065079 5.768851 +155.07312 0.825264 +156.080658 8.387178 +158.096466 0.15442 +166.122589 2.631087 +167.072937 1.123803 +168.080765 12.395095 +169.076233 1.854927 +170.096344 1.09533 +171.091583 0.932782 +172.075546 1.186113 +174.091812 0.128041 +179.602753 0.135113 +180.080734 3.806676 +181.07637 0.78312 +182.09639 1.906624 +183.091721 2.017054 +184.076492 0.369425 +185.107361 0.744713 +190.122879 0.183328 +192.080383 0.70426 +193.088577 0.32559 +194.096451 2.802316 +194.687469 0.110191 +195.092896 0.677116 +196.112015 2.531786 +197.107391 3.840999 +198.128128 0.162072 +198.23172 0.110747 +204.081284 0.829472 +205.08873 0.640386 +206.096451 2.138871 +207.102127 0.382813 +208.112122 2.614972 +209.107941 1.79247 +210.127548 1.128353 +211.124603 0.1747 +217.088959 0.631663 +218.096405 1.351207 +219.104187 1.33419 +220.112076 2.4535 +221.107773 1.126138 +222.122375 1.80012 +223.123184 5.739565 +224.143387 0.544915 +229.416809 0.11506 +230.097137 0.220352 +231.104568 0.771293 +232.112366 2.249955 +233.118469 0.385894 +234.127869 14.635158 +235.122803 4.703269 +236.134949 3.02643 +238.159042 0.246235 +244.114151 0.205315 +245.120239 0.359729 +246.127884 5.203072 +248.143555 5.632018 +249.138336 1.426061 +250.15863 0.644823 +252.138092 1.575167 +260.143768 1.638911 +262.147095 0.343664 +265.169891 0.25391 +266.153992 0.664323 +267.186981 0.406786 +272.591248 0.112902 +275.154938 1.715807 +276.657013 0.498845 +276.837708 0.238472 +276.971954 0.443102 +277.170258 92.585971 +277.686188 0.332476 +278.173035 2.468498 +294.245667 0.135108 +294.616364 0.440522 +294.816986 0.161515 +294.965302 0.454286 +295.180573 100 +295.394135 0.286662 +295.616516 0.294773 +295.746338 0.324678 +295.963593 0.342862 +296.183289 61.691266 +296.400665 0.196905 +296.754303 0.189392 + +# SampleName = Bicuculline +# InChI = InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 +# InChIKey = IYGYMKDQCDOMRE-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006735999932061532 +# MSLevel = MS2 +# IonizedPrecursorMass = 368.11287 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011010110001000101110110101111010100000000011010011111101011111111111111000000000000000000000000000 +100.395729 0.062246 +109.074585 0.063594 +110.392441 0.060171 +116.849091 0.064829 +119.048866 0.132024 +124.552116 0.07135 +138.561569 0.072423 +139.621063 0.057097 +149.05957 2.439945 +159.043427 0.090661 +174.054291 0.146017 +175.038864 0.188734 +175.829681 0.068371 +176.070419 2.084886 +179.034622 0.168864 +188.071243 0.353698 +189.078568 0.724566 +189.793411 0.199138 +190.086197 33.203823 +190.377548 0.105538 +191.09436 0.767156 +193.049637 0.168859 +193.203415 0.076162 +203.973846 0.070957 +211.363861 0.099717 +223.075516 0.142224 +232.059509 0.160914 +235.0755 0.288674 +246.563126 0.062294 +249.055893 0.159152 +251.07077 0.47248 +261.054474 0.640667 +263.070465 0.674272 +265.087128 0.373433 +267.06308 0.100873 +277.049896 2.019085 +279.065063 0.621418 +281.081055 0.850726 +289.049835 3.904101 +291.065582 1.399772 +292.074371 0.49238 +293.080994 1.137827 +295.060638 0.956948 +297.077667 0.113923 +297.397095 0.090677 +302.461243 0.097754 +303.066284 0.655628 +305.080261 0.185019 +305.607513 0.071247 +306.057037 0.106261 +306.458191 0.506942 +306.825348 0.706377 +307.060211 100 +307.296295 0.416621 +307.507599 0.125088 +307.664001 0.385373 +308.062958 1.606877 +309.075256 0.961802 +318.422241 0.131061 +318.809998 0.1621 +319.059692 26.009939 +319.30896 0.118302 +319.700378 0.121466 +320.065491 0.382176 +321.074432 0.513773 +322.107391 0.116132 +325.070007 4.570634 +326.073761 0.092696 +332.091522 0.961531 +333.075531 0.520336 +335.078461 3.81559 +337.070404 4.976366 +338.098358 0.139981 +339.087616 0.235353 +350.102203 4.81114 +353.088043 0.137267 +366.082947 0.075486 +367.321625 0.085208 +368.112732 17.824439 +368.216553 0.085114 +368.807709 0.137245 +369.115814 25.209075 +369.42627 0.113806 +369.912415 0.077166 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 +# InChIKey = VMWNQDUVQKEIOC-CYBMUJFWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005216000033669843 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.13321 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +71.701973 0.039167 +75.926071 0.043908 +76.815971 0.044747 +83.936813 0.039675 +89.277893 0.051871 +95.941589 0.04378 +97.734604 0.046708 +106.77906 0.043914 +117.762466 0.038554 +132.604889 0.043006 +150.404068 0.047759 +159.818268 0.0442 +160.130051 0.040653 +173.444122 0.039617 +174.31424 0.048202 +177.24086 0.041612 +182.22374 0.041441 +188.450592 0.058605 +189.067337 0.071771 +191.08493 0.425912 +196.467728 0.070618 +207.081116 0.235698 +216.713211 0.042986 +216.977997 0.048832 +218.721207 0.059227 +218.941452 0.126196 +219.080383 18.104793 +219.221619 0.06546 +219.442169 0.049361 +220.080353 0.047386 +220.560974 0.056044 +222.635117 0.045824 +225.090836 0.345988 +233.096832 0.460058 +237.090561 100 +237.499405 0.33029 +237.761459 0.067242 +237.92305 0.050475 +238.093674 0.399636 +251.10672 0.13262 +267.644287 0.049757 +267.945862 0.06555 +268.132782 11.772738 +269.135986 7.678023 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +50.643173 0.117645 +53.599064 0.117636 +56.344021 0.110885 +58.755192 0.12584 +66.862144 0.290423 +75.610825 0.132943 +75.954475 0.123565 +77.900749 0.120966 +81.963821 0.109106 +82.236847 0.118632 +85.538483 0.105101 +86.092964 0.119678 +89.052856 0.108755 +91.391533 0.113169 +92.463074 0.117241 +93.064789 0.112283 +95.177612 0.143409 +103.053093 0.166552 +120.079994 100 +131.04834 2.928259 +141.80275 0.101192 +149.058807 2.796687 +151.989502 0.125009 +180.836777 0.114129 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-QHQSXHFQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 6.760000132999266E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.18049 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +81.34481 0.11421 +84.305443 0.110107 +91.053986 0.45078 +91.42849 0.136402 +93.069511 0.278178 +94.064919 0.186032 +95.46685 0.098821 +96.080452 0.455021 +99.964508 0.11906 +105.069626 0.883271 +106.065071 0.464621 +107.085464 0.326911 +108.08046 0.703287 +110.096283 1.642029 +117.07003 0.347024 +118.066162 0.121529 +119.071739 0.156118 +120.080109 0.311951 +122.096306 1.471282 +124.112007 0.741904 +124.241096 0.100999 +128.485306 0.108571 +130.065048 6.483997 +132.080719 1.821589 +134.096344 8.085837 +135.104248 1.033701 +136.112 0.360259 +138.128326 0.184832 +142.065079 1.483895 +143.073013 1.554904 +144.08075 5.948163 +146.0961 0.401278 +148.111664 0.297522 +154.065186 6.59981 +155.073578 0.749912 +156.080734 9.577616 +158.095963 0.222599 +166.122665 2.547619 +167.073105 1.240412 +168.080841 13.985109 +169.076126 2.155412 +170.096359 1.232461 +171.091492 0.966388 +172.075745 1.319011 +174.088776 0.192255 +180.08075 4.330281 +181.076538 0.610204 +182.096497 1.940031 +183.091721 2.151167 +184.075729 0.345164 +185.107544 0.614125 +186.09256 0.159245 +192.081421 0.772633 +193.088333 0.294257 +194.096451 3.107828 +195.092972 0.621377 +196.112076 2.864702 +197.107452 4.28262 +198.12851 0.185183 +204.08139 0.940174 +205.088531 0.858729 +206.096634 2.400394 +207.100281 0.457035 +208.112137 2.925572 +209.107971 2.150654 +210.127457 1.130323 +211.122437 0.172775 +217.089066 0.6626 +218.096542 1.578435 +219.104248 1.373612 +220.112167 2.659989 +221.108139 1.292082 +222.122986 2.086117 +223.123169 6.293186 +224.143494 0.574313 +231.104752 0.887768 +231.640045 0.107739 +232.112518 2.322182 +233.120056 0.479498 +233.970444 0.122479 +234.12796 15.791339 +235.12291 4.58977 +236.134537 3.294551 +238.160126 0.143901 +244.1129 0.244079 +245.118698 0.403887 +246.127975 5.520731 +248.143723 5.604174 +249.13858 1.678047 +250.159195 0.768742 +252.138626 1.842395 +258.12912 0.133036 +260.14386 1.919348 +262.146423 0.347098 +265.170227 0.231776 +266.154724 0.605939 +267.185577 0.466392 +275.154816 1.709372 +276.656769 0.352746 +276.831299 0.227355 +276.968536 0.707808 +277.170288 100 +277.373138 0.337177 +277.68399 0.156034 +278.173065 2.75475 +294.616882 0.184351 +294.958618 0.2369 +295.180725 43.121464 +295.403656 0.183025 +295.810669 0.150269 +295.961151 0.354366 +296.183502 61.235074 +296.381775 0.104954 +296.404327 0.185737 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 +# InChIKey = VMWNQDUVQKEIOC-CYBMUJFWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005216000033669843 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.13321 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +80.768707 0.043461 +107.775505 0.046662 +109.747612 0.049945 +115.807083 0.039724 +140.046356 0.043141 +141.490845 0.046355 +153.245941 0.051189 +169.56073 0.041192 +178.046555 0.045637 +189.065842 0.089453 +191.085419 0.491048 +207.080856 0.289249 +211.714981 0.050338 +216.730728 0.042987 +218.717865 0.067637 +218.939896 0.109768 +219.080505 19.964888 +220.084335 0.092511 +222.669891 0.043745 +225.09137 0.364132 +232.982956 0.040575 +233.097061 0.370883 +237.090637 100 +237.500916 0.270456 +238.094177 0.745037 +241.302551 0.037358 +251.106522 0.131896 +268.132904 3.939016 +269.136078 10.33785 +292.564178 0.039961 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +54.724579 0.113184 +66.862465 0.231212 +68.374451 0.13154 +70.004982 0.120845 +71.118057 0.131874 +73.898987 0.11052 +77.477402 0.140045 +80.424767 0.122141 +81.332947 0.118541 +82.110863 0.118806 +82.224602 0.132469 +82.715813 0.136016 +86.247414 0.11541 +87.425652 0.105876 +103.052368 0.209297 +103.486115 0.132599 +107.048134 0.130095 +110.309448 0.126545 +120.080017 100 +128.072769 0.139668 +131.048355 2.789818 +136.767731 0.10953 +148.075378 0.253698 +149.058777 3.120595 +158.41066 0.12299 +163.010696 0.115897 +164.167801 0.121232 +171.287598 0.113711 +173.552032 0.119454 +180.046921 0.129107 +182.135071 0.114469 +185.691071 0.117492 + +# SampleName = Amentoflavone +# InChI = InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +# InChIKey = YUSWMAULDXZHPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007223999887173704 +# MSLevel = MS2 +# IonizedPrecursorMass = 539.09728 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000001000011100010000110110011110001010100101001111000000000000000000000000000 +168.699615 0.088277 +177.538437 0.100969 +188.459549 0.085424 +206.47728 0.09255 +242.053284 0.099628 +251.02887 0.087228 +269.044708 0.233097 +270.05246 0.950115 +283.061676 0.113806 +285.834015 0.097975 +288.8349 0.085965 +307.059631 0.130446 +311.05542 0.248743 +325.045197 0.317646 +335.055237 2.110573 +337.034027 0.416477 +345.076385 0.235839 +347.055267 2.428461 +359.055115 2.108897 +361.036896 0.350433 +375.049683 1.356966 +376.059357 0.164174 +376.255646 0.136075 +376.754059 0.147432 +377.065765 28.331079 +377.172363 0.135449 +377.395142 0.113986 +378.068176 0.913187 +379.042572 0.140051 +384.152466 0.108543 +387.086182 5.007257 +388.091858 0.203706 +389.071167 0.089898 +389.465027 0.078134 +401.065155 1.249003 +401.561188 0.108154 +402.14856 0.623798 +402.346741 0.097519 +402.454193 0.281477 +402.695923 0.515761 +403.044739 100 +403.386078 0.386767 +403.638733 0.183439 +403.748535 0.112996 +403.942871 0.463108 +404.046844 3.57366 +404.854095 0.098335 +407.089752 0.110318 +413.064056 0.43322 +418.067749 0.133383 +419.075256 1.305329 +421.05423 2.345706 +439.114197 0.340625 +445.055359 0.90759 +453.096893 0.327183 +455.077484 0.195482 +471.104858 0.135625 +479.077576 0.110685 +495.107117 1.610125 +497.085846 7.004916 +498.091125 0.203749 +511.101288 0.345469 +521.086914 1.131728 +564.862488 0.102168 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 +# InChIKey = VMWNQDUVQKEIOC-CYBMUJFWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005216000033669843 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.13321 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +70.451096 0.043398 +87.995407 0.037064 +90.822884 0.041384 +91.970116 0.037163 +100.773071 0.0432 +107.202484 0.038579 +108.831993 0.042888 +110.568161 0.044615 +123.526375 0.039731 +127.810089 0.045703 +162.320679 0.039382 +163.03566 0.048597 +179.566071 0.042011 +189.064682 0.122125 +191.085373 0.438654 +196.467697 0.05981 +205.860825 0.042816 +207.080719 0.292641 +212.649261 0.04165 +218.714798 0.10337 +219.080719 19.732209 +219.447449 0.04599 +220.084167 0.666147 +225.091309 0.322532 +233.096863 0.365616 +234.500305 0.043229 +236.40477 0.06259 +237.090897 100 +237.776108 0.047276 +238.093933 2.708035 +251.105209 0.09411 +269.136536 0.320454 +277.285828 0.042066 +298.946014 0.047391 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +51.871597 0.123033 +53.51955 0.132683 +53.997921 0.131028 +57.573051 0.137939 +59.618107 0.157893 +64.239937 0.145386 +64.738022 0.126221 +66.862587 0.267215 +69.651268 0.147826 +73.306229 0.150093 +101.198051 0.146589 +103.053406 0.209316 +109.48037 0.135729 +120.079956 100 +130.907486 0.16047 +131.048279 2.867857 +132.488998 0.172675 +132.953842 0.143542 +138.992691 0.161285 +149.058762 2.969703 +165.522827 0.155021 +170.800858 0.15337 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010516000031657313 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.07576 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +76.268471 0.207325 +79.834549 0.180853 +91.583199 0.169229 +95.049026 0.537346 +96.019882 0.20651 +100.228333 0.222194 +103.053787 0.688239 +107.049034 1.008287 +110.143875 0.237871 +112.504944 0.186471 +118.0411 1.262369 +119.658684 0.201883 +121.028343 1.432405 +122.714119 0.162713 +123.043884 34.432395 +124.015198 4.738803 +131.048874 0.906122 +133.064285 0.30264 +135.043915 0.204276 +139.038956 2.40245 +147.044128 1.005482 +149.0233 20.932405 +150.90477 0.213921 +151.039719 0.347081 +151.805481 0.247343 +152.010239 48.198745 +153.017944 11.958504 +159.043427 0.484504 +163.038742 2.253585 +165.018616 0.213507 +167.033615 1.183865 +167.242722 0.187545 +168.579346 0.196263 +170.021667 0.587109 +173.059296 0.732022 +179.033752 13.742855 +183.080185 0.462246 +185.059738 0.505759 +187.075455 0.733011 +191.034103 0.354637 +192.041611 1.015578 +197.059631 1.611866 +199.075104 0.621154 +201.054291 2.450842 +211.075851 0.990013 +214.061523 0.260919 +214.840103 0.253261 +215.070175 2.361021 +217.083847 0.341285 +219.513931 0.175275 +220.565308 0.285706 +225.054321 0.79354 +226.062103 0.362834 +228.937332 0.303762 +229.085968 50.54224 +239.070389 1.158969 +242.057526 3.429055 +243.066559 0.795897 +252.041946 14.912105 +252.608414 0.287105 +252.873901 0.258676 +253.049622 52.990958 +255.065231 3.990528 +257.080719 8.263928 +267.065338 1.185767 +269.044617 24.718156 +269.564758 0.434845 +269.861603 0.551932 +270.052338 100 +270.541473 0.40042 +271.05481 0.353424 +284.48175 0.171069 +284.869781 0.26885 +285.075684 60.431417 +286.078949 31.692075 + +# SampleName = Amentoflavone +# InChI = InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +# InChIKey = YUSWMAULDXZHPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007223999887173704 +# MSLevel = MS2 +# IonizedPrecursorMass = 539.09728 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000001000011100010000110110011110001010100101001111000000000000000000000000000 +161.319077 0.089663 +188.433548 0.092454 +242.058929 0.090603 +251.035355 0.118295 +258.412628 0.100589 +269.045776 0.271188 +270.052826 0.995369 +307.056213 0.169129 +311.055206 0.26284 +325.045044 0.349571 +335.055176 2.432597 +337.034363 0.375601 +339.441986 0.100249 +345.0755 0.268343 +347.05545 2.606228 +359.055542 1.949157 +361.036682 0.313162 +365.289612 0.085554 +375.050629 1.149745 +376.056824 0.214145 +377.06601 27.668633 +378.068726 0.535867 +379.045258 0.20035 +383.331543 0.095188 +384.151367 0.136775 +387.086517 5.106859 +401.065338 1.43712 +401.561066 0.094999 +402.144897 0.468083 +402.456512 0.248287 +402.694244 0.530417 +403.045074 100 +403.391846 0.359464 +403.636322 0.170769 +404.046753 2.151006 +413.063354 0.432117 +418.067627 0.168346 +419.075928 1.440569 +421.054688 2.443308 +439.114197 0.371875 +445.055695 0.891696 +453.096252 0.285922 +455.079773 0.203433 +463.538147 0.095795 +469.271667 0.094814 +471.104492 0.187568 +495.108154 1.65009 +497.086334 7.210081 +498.082916 0.131009 +511.103638 0.345713 +516.585632 0.091623 +521.086548 1.078571 +521.197449 0.0951 +537.898926 0.111487 +546.337769 0.092598 +587.481445 0.094387 + +# SampleName = Cinchonine +# InChI = InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m0/s1 +# InChIKey = KMPWYEUPVWOPIM-QHQSXHFQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 6.760000132999266E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.18049 +# NumPeaks = 122 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000011000000000100000000110001100010011110001000001100000101110011011000000011100101101101011011110011111000000000000000000000000000 +91.053772 0.414333 +93.069595 0.30618 +94.06485 0.214893 +94.557678 0.105086 +96.080139 0.306342 +104.450645 0.116755 +105.069595 0.747508 +106.064682 0.451396 +106.464325 0.100435 +107.085312 0.311884 +108.080284 0.843831 +109.17157 0.116166 +110.09613 1.64396 +117.069664 0.432472 +118.064499 0.160932 +119.084503 0.126101 +120.080215 0.429748 +121.240601 0.137708 +122.096069 1.414623 +124.112076 0.556609 +126.38575 0.097407 +128.747421 0.132738 +130.064835 6.685357 +130.304825 0.112236 +132.080383 1.907451 +134.096115 7.821143 +135.104263 1.022659 +136.111572 0.479921 +138.127686 0.177092 +142.064987 1.382734 +143.072739 1.54426 +144.08049 6.088038 +144.885559 0.107063 +146.095688 0.337329 +148.111343 0.389646 +154.064896 6.264188 +155.072891 0.721769 +156.08049 9.295066 +158.060425 0.16832 +164.346191 0.104705 +165.95784 0.104475 +166.122589 2.642128 +167.072708 1.172694 +168.080536 13.61113 +169.075867 1.863065 +169.463867 0.134041 +170.096039 1.257693 +171.091507 1.016875 +172.075302 1.37554 +174.090836 0.152363 +174.348923 0.111553 +175.175049 0.118881 +180.080536 4.268199 +181.07666 0.738671 +182.095993 2.054424 +183.091461 2.113516 +184.074554 0.45482 +185.107101 0.808575 +186.089661 0.269103 +187.674683 0.127684 +190.121384 0.227666 +192.080521 0.708442 +193.089035 0.295172 +194.096207 2.92623 +195.092239 0.66261 +196.111679 2.841075 +197.107178 4.58634 +198.126831 0.224702 +204.08078 0.91726 +205.088989 0.771994 +206.096237 2.452438 +207.099091 0.403347 +208.111862 2.676581 +209.107803 2.135861 +210.126801 1.197278 +211.123077 0.180272 +217.088257 0.64099 +218.096649 1.572617 +219.103638 1.528538 +220.111786 2.712446 +221.107773 1.22813 +222.123291 2.094507 +223.122726 6.415516 +224.142639 0.555662 +228.906342 0.104126 +230.096634 0.265675 +231.104477 0.91631 +232.112106 2.396053 +233.118713 0.352971 +234.127579 16.184279 +235.122406 4.949338 +236.134247 3.374404 +238.157227 0.184064 +244.108749 0.122215 +245.119156 0.523637 +246.127579 5.641754 +248.143387 5.868448 +249.138199 1.789729 +250.158478 0.809342 +252.138199 1.859984 +258.131012 0.135857 +260.143555 1.76982 +262.147552 0.410812 +265.169312 0.162148 +266.154602 0.63025 +267.18576 0.464079 +275.154602 1.597234 +276.656555 0.477598 +276.833954 0.31601 +277.1698 100 +277.371155 0.357065 +277.507416 0.182678 +277.68396 0.404906 +278.172516 3.039407 +295.180237 11.291764 +295.61557 0.310957 +295.811249 0.11393 +295.960266 0.425877 +296.183197 68.063028 +296.406158 0.283384 +296.561279 0.148306 +296.753021 0.229092 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 +# InChIKey = VMWNQDUVQKEIOC-CYBMUJFWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005216000033669843 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.13321 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +74.947701 0.044622 +78.879875 0.040775 +85.963814 0.044834 +87.367317 0.047278 +102.289467 0.040817 +102.800858 0.048729 +115.11084 0.040305 +130.122482 0.03911 +133.65773 0.046059 +150.175491 0.040204 +189.065964 0.067648 +191.085419 0.424124 +196.467865 0.070813 +204.853714 0.05986 +207.080902 0.321772 +219.080551 19.758664 +219.446533 0.074039 +220.082321 0.064844 +220.563721 0.062563 +225.091095 0.347625 +233.097061 0.420179 +236.27977 0.047661 +237.090668 100 +237.774887 0.085634 +238.094025 0.534262 +250.083344 0.03966 +251.10463 0.082519 +268.132812 1.044107 +269.13623 4.288759 +283.215393 0.055838 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010516000031657313 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.07576 +# NumPeaks = 75 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +78.525024 0.21184 +81.552086 0.171184 +83.340561 0.236129 +88.703217 0.206386 +89.16925 0.188722 +91.083954 0.173076 +95.04837 0.370469 +100.768967 0.188463 +103.053955 0.644113 +107.04882 1.413544 +111.639328 0.229493 +111.947456 0.21295 +118.041054 1.117838 +121.028275 1.728632 +123.043846 34.49882 +124.015175 4.931132 +129.467697 0.211535 +131.048553 0.814886 +133.064484 0.33387 +135.043747 0.230173 +139.038971 2.707954 +140.703461 0.203816 +147.043716 0.865848 +149.023239 20.482268 +151.039001 0.319799 +152.010193 48.784322 +153.018021 11.466197 +159.043228 0.342022 +162.49646 0.18973 +163.039108 2.143227 +165.018906 0.199987 +167.033829 1.177835 +168.582947 0.177455 +169.064331 0.261498 +170.021317 0.554345 +173.058975 0.774986 +179.033722 13.660041 +183.079834 0.583847 +185.059921 0.320152 +187.075043 0.539499 +191.034531 0.309117 +192.041519 0.941762 +197.059525 1.458024 +199.074875 0.491875 +201.05452 2.765902 +209.3564 0.20955 +211.075348 0.730922 +213.055191 0.392314 +214.061539 0.343731 +215.070374 2.21975 +225.054214 0.79901 +226.05896 0.321202 +229.085876 50.923089 +230.089478 0.497726 +238.224167 0.196909 +239.070389 0.914315 +242.057831 3.328773 +243.065475 0.695921 +252.041718 14.368256 +252.873764 0.444809 +253.049515 51.549315 +253.490326 0.297332 +254.053329 0.598159 +255.065079 4.335264 +257.080658 9.011142 +267.064667 1.052251 +269.044525 24.906878 +269.565582 0.491912 +269.858154 0.473985 +270.052185 100 +270.540833 0.438195 +271.055115 1.479804 +276.059723 0.211104 +284.14975 0.193703 +286.07901 4.088494 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015640000583516667 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.13902 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +76.725883 0.121121 +77.593704 0.115845 +86.748314 0.103965 +89.446472 0.104584 +89.802605 0.098541 +94.147614 0.113259 +101.956619 0.127464 +107.601151 0.12021 +109.814529 0.137963 +109.935776 0.100239 +118.08638 6.788081 +121.531143 0.117129 +129.238892 0.110934 +130.06543 5.111776 +138.199158 0.130924 +153.016617 0.123252 +154.809235 0.095522 +158.060242 0.383585 +165.172653 0.117765 +166.336548 0.10969 +217.067108 0.236244 +222.683548 0.130502 +229.134308 100 +229.527161 0.279926 +234.123245 0.100711 +247.076065 1.79235 +256.949615 0.191836 +257.129303 28.119158 +257.306641 0.128743 +280.02887 0.131834 + +# SampleName = Amentoflavone +# InChI = InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +# InChIKey = YUSWMAULDXZHPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007223999887173704 +# MSLevel = MS2 +# IonizedPrecursorMass = 539.09728 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000001000011100010000110110011110001010100101001111000000000000000000000000000 +145.509674 0.075603 +155.457855 0.080062 +174.784332 0.080465 +188.436462 0.082092 +210.290054 0.072353 +222.965759 0.069844 +229.641159 0.064173 +242.058441 0.085632 +251.033401 0.088482 +261.098724 0.069136 +269.046722 0.218601 +270.051727 0.976881 +307.060516 0.182935 +311.055511 0.277429 +325.044128 0.170018 +335.055267 2.098492 +336.064789 0.080663 +337.033966 0.440982 +345.075684 0.188992 +347.055511 2.570926 +348.062531 0.112707 +359.05542 2.129612 +360.062439 0.137704 +361.036163 0.279779 +367.867615 0.080014 +375.050293 1.293128 +376.057129 0.26435 +376.253113 0.136911 +376.754364 0.094959 +377.065857 27.843372 +377.174133 0.112559 +377.375275 0.117846 +377.88147 0.107645 +378.06897 1.9114 +379.047241 0.103028 +381.866272 0.065043 +387.086426 4.806785 +388.090149 0.290798 +389.069 0.085309 +401.066071 1.453555 +401.551941 0.101451 +401.867157 0.091748 +402.144531 0.546869 +402.320007 0.261591 +402.462891 0.17415 +402.701721 0.558106 +403.0448 100 +403.394867 0.353338 +403.625519 0.107443 +403.766083 0.139538 +404.047424 7.300933 +404.151215 0.159909 +413.063263 0.428951 +418.063812 0.187526 +419.07547 1.405342 +421.054932 2.107179 +422.061523 0.108855 +427.077667 0.132453 +439.117096 0.173449 +445.054657 1.021579 +453.094391 0.287933 +471.106415 0.212832 +479.071533 0.147454 +495.1073 1.544599 +496.108154 0.133128 +497.08609 6.94743 +498.088531 0.56621 +502.498505 0.073265 +511.100342 0.309204 +521.085632 0.987141 +522.093201 0.139584 +527.873352 0.080094 + +# SampleName = (+/-) Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +# InChIKey = IBRKLUSXDYATLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.10191 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +50.033501 0.124017 +62.694969 0.100913 +66.957497 0.116998 +68.770065 0.099575 +69.360519 0.1188 +75.622665 0.104552 +83.152832 0.118252 +84.107384 0.109244 +90.436058 0.123047 +91.054573 0.130187 +103.475922 0.13604 +107.935562 0.104812 +115.230736 0.121018 +117.069397 1.058046 +117.384506 0.13472 +123.32814 0.110821 +125.173111 0.128811 +135.043533 0.148873 +137.059372 14.527229 +141.948715 0.105688 +143.398544 0.124007 +143.801926 0.13314 +145.064438 13.545437 +146.175705 0.119319 +148.047379 0.184827 +151.075043 0.287502 +153.962616 0.117565 +163.07486 100 +165.07341 0.205954 +178.898575 0.135319 +179.829437 0.156023 +180.101364 27.193829 +180.373825 0.139061 + +# SampleName = Phlorizin +# InChI = InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = IOUVKUPGCMBWBT-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00703200004181781 +# MSLevel = MS2 +# IonizedPrecursorMass = 437.14423 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +127.240364 2.071245 +133.287827 2.142867 +137.88884 2.513227 +145.763504 2.179572 +146.655045 2.172862 +149.700211 2.372576 +173.05925 2.576432 +193.247757 2.161914 +193.383408 2.338138 +222.890564 2.109746 +275.091309 20.807285 +291.999146 2.193267 +299.091949 20.491606 +317.101868 63.256376 +341.101837 52.558348 +345.424286 2.021193 +353.102448 5.05639 +365.103943 4.839728 +371.113647 8.572794 +383.11264 33.153972 +393.133362 26.573215 +401.122955 17.824457 +419.13327 100 + +# SampleName = Emetine +# InChI = InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 +# InChIKey = AUVVAXYIELKVAI-CKBKHPSWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006240000004709145 +# MSLevel = MS2 +# IonizedPrecursorMass = 481.30609 +# NumPeaks = 152 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001000000100110000101000010110011001001111010101110011111000000011011111111111111011111111111000000000000000000000000000 +146.059723 0.208941 +147.476013 0.183575 +150.067368 0.368728 +151.07518 0.236312 +160.088806 0.433548 +162.091629 0.378685 +164.083511 1.009855 +165.090805 3.206977 +166.094971 0.316822 +170.09816 0.165826 +174.090942 0.227065 +176.070374 0.339538 +177.090546 1.17855 +178.099426 0.240649 +179.106689 2.562776 +189.090561 1.021121 +190.086075 1.51097 +191.105957 2.120017 +192.101837 4.636248 +193.122711 0.905168 +194.117371 2.749979 +201.090881 1.152507 +202.122269 0.388547 +203.105896 1.374002 +204.101685 1.310773 +204.41037 0.193945 +205.113235 0.42953 +206.117401 3.882596 +207.12088 0.29097 +212.10556 0.538379 +213.114441 0.414497 +214.123154 0.988738 +215.105087 0.40839 +216.102493 0.569567 +217.122009 0.448632 +218.117142 2.136718 +220.133545 1.341597 +222.148911 0.598664 +226.125793 0.310951 +228.102432 1.883513 +229.110611 0.792803 +230.11763 6.282777 +231.125031 1.214061 +232.133575 0.350946 +240.138733 1.353535 +242.117783 2.266071 +243.125259 2.121647 +244.133163 8.834349 +245.138672 0.856866 +245.981384 0.214445 +246.148758 42.770231 +247.152115 5.848915 +250.267334 0.156719 +254.154648 0.687603 +255.126114 0.197845 +256.133179 4.61383 +257.145477 1.674953 +257.667999 0.213358 +258.148438 12.242631 +259.155029 1.931197 +268.171265 0.263309 +270.148773 3.875951 +271.152985 0.824368 +272.164459 35.04717 +273.167786 4.748664 +274.179749 24.824815 +275.18335 3.700815 +276.195709 1.237281 +284.163879 2.379325 +285.171539 1.915234 +286.179626 12.631956 +287.183289 1.928431 +288.195221 3.607443 +289.19986 0.33762 +296.16098 0.2316 +298.180054 2.747473 +299.18277 0.420201 +300.195557 14.411703 +301.199158 1.878781 +302.211304 0.997264 +303.205414 0.711199 +360.764526 0.185803 +361.971161 0.20017 +369.665894 0.187054 +372.227417 0.187843 +374.24173 0.173552 +388.226349 0.753564 +389.229889 0.20754 +390.24054 0.422115 +391.271881 0.558422 +394.199615 0.232807 +402.242065 1.759996 +403.24527 0.567654 +404.221893 1.173646 +405.242554 0.513241 +406.234955 1.475798 +407.239288 0.419175 +408.21936 1.501292 +409.216125 0.336238 +415.236603 0.677207 +416.219177 0.821922 +417.248322 0.737978 +418.236267 1.971965 +419.266266 1.723541 +420.23642 1.496749 +421.236908 0.554647 +422.231781 3.133608 +423.236816 0.597742 +425.243011 0.515232 +430.236664 1.50196 +431.243134 0.605394 +432.254578 1.104511 +433.248871 6.979037 +434.228882 4.729304 +435.264557 10.103294 +435.568756 0.185887 +435.839783 0.29818 +436.247894 61.013127 +436.636871 0.222327 +437.250366 13.695281 +438.285095 0.791718 +439.258301 0.282179 +447.263855 4.06938 +447.836792 0.207441 +448.246094 8.15106 +449.254913 2.685797 +450.260254 3.023698 +451.259033 18.851119 +452.259491 3.095428 +453.286743 0.18792 +454.836182 0.175668 +462.263214 0.847161 +463.141266 0.316553 +463.263977 0.686663 +463.849365 0.51618 +464.279083 90.564919 +464.427399 0.455641 +464.714874 0.470057 +465.008514 0.203828 +465.277344 57.26977 +465.422424 0.615083 +465.732544 0.183319 +466.27713 8.037036 +481.092499 0.323041 +481.304993 29.97688 +481.540649 0.203548 +481.848846 0.625984 +482.308167 100 +482.760132 0.285872 +483.313568 1.796272 +483.51416 0.197623 +483.702972 0.182464 + +# SampleName = Phlorizin +# InChI = InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = IOUVKUPGCMBWBT-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00703200004181781 +# MSLevel = MS2 +# IonizedPrecursorMass = 437.14423 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +126.667191 8.876622 +130.268692 9.746064 +148.443756 9.183998 +149.185349 9.714102 +188.826813 8.522147 +218.761246 8.626134 +275.092041 23.159493 +297.095093 9.325459 +299.09082 26.343716 +317.101898 52.629426 +325.606781 11.018294 +341.10199 73.010237 +353.097961 12.823072 +365.10022 12.671696 +371.111664 15.650423 +383.112762 55.679483 +393.13504 53.128886 +401.124176 22.112664 +419.132294 100 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1.1599996696531889E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.05462 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +55.616112 0.456696 +55.855667 0.484736 +57.309444 0.497813 +62.395477 0.48469 +66.046692 0.422249 +78.383308 0.500713 +82.105209 0.472894 +109.157387 0.527421 +110.151253 0.433471 +112.216522 0.548449 +126.804863 0.497549 +135.043762 100 +147.676239 0.549279 +159.006409 0.468126 +161.645493 0.482759 +175.0336 0.504675 + +# SampleName = Emetine +# InChI = InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 +# InChIKey = AUVVAXYIELKVAI-CKBKHPSWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006240000004709145 +# MSLevel = MS2 +# IonizedPrecursorMass = 481.30609 +# NumPeaks = 145 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001001000000100110000101000010110011001001111010101110011111000000011011111111111111011111111111000000000000000000000000000 +150.0681 0.137533 +151.074097 0.120901 +151.927429 0.102671 +160.08757 0.203605 +162.090897 0.179663 +163.074783 0.158768 +164.082153 0.443339 +165.090546 1.783569 +176.082458 0.178069 +177.090897 0.539632 +179.106369 1.396079 +188.073502 0.120216 +189.089401 0.301447 +190.086319 0.645549 +191.105972 1.05335 +192.101532 2.459803 +193.121918 0.441892 +194.117249 1.542315 +197.090836 0.102377 +197.979172 0.083533 +201.08989 0.619509 +202.123077 0.271668 +203.105911 0.745358 +204.101425 0.837708 +205.111511 0.293553 +206.117233 2.215322 +208.609283 0.102479 +212.108459 0.207283 +213.115494 0.199082 +214.121796 0.371898 +215.102997 0.239589 +216.101425 0.255344 +217.122528 0.259639 +218.117096 1.27661 +220.132843 0.78945 +222.148132 0.340547 +226.122162 0.146077 +227.094681 0.120253 +228.101517 0.889693 +229.111343 0.296434 +230.117279 3.213318 +231.12619 0.520452 +232.133743 0.248489 +240.138718 0.753737 +242.117432 1.223879 +243.125397 0.992828 +244.133026 4.435967 +245.139587 0.281938 +245.708755 0.130477 +245.981308 0.162587 +246.14856 22.821126 +247.151917 1.861518 +248.162323 0.124295 +254.153107 0.339351 +256.132843 2.412086 +257.143188 0.803544 +258.148285 6.441768 +259.158234 0.5491 +260.160309 0.112653 +262.17807 0.110337 +268.170197 0.139123 +270.148621 1.99479 +271.154602 0.271881 +272.164246 18.492851 +273.167786 1.469041 +273.658936 0.112962 +274.179565 13.675066 +275.182922 1.259191 +276.195099 0.674882 +277.199219 0.104126 +283.15271 0.108736 +284.164032 1.315876 +285.171844 1.12821 +286.179443 6.855974 +287.183044 0.522872 +288.194977 1.982293 +296.165833 0.121421 +298.17926 1.536458 +300.195312 8.172425 +301.19931 0.662795 +302.211273 0.473966 +303.207001 0.484428 +383.703491 0.109539 +388.226257 0.289111 +390.237885 0.264879 +391.270386 0.161985 +392.190552 0.107407 +394.201263 0.094246 +402.240723 0.82958 +403.244965 0.178823 +404.221985 0.504874 +405.246735 0.280458 +406.234924 0.90016 +407.251648 0.12397 +408.216156 0.622139 +409.215088 0.174988 +415.237976 0.293259 +416.221252 0.641653 +417.247681 0.236077 +418.236145 0.990559 +419.267212 0.907892 +420.241028 1.025141 +421.231049 0.104971 +422.232147 1.803258 +423.237244 0.10933 +425.239777 0.318055 +430.237274 0.956087 +431.241516 0.12978 +432.252563 0.48455 +433.248535 3.448913 +434.23053 2.807427 +435.264435 5.628182 +435.852753 0.179346 +436.247589 32.114165 +436.380066 0.182414 +437.252991 3.941508 +447.263397 2.232563 +448.246765 4.34334 +449.280396 1.370749 +450.262207 1.651304 +451.258728 9.398967 +452.256714 0.584824 +462.263367 0.475021 +463.133606 0.254451 +463.258179 0.221205 +463.560303 0.145779 +463.844879 0.329759 +464.155609 0.216969 +464.279022 50.123169 +464.707001 0.185005 +464.83725 0.167145 +465.276245 25.758062 +465.427002 0.186501 +465.695862 0.132949 +466.277557 2.131597 +480.841553 0.189619 +481.097992 0.644757 +481.305054 24.16848 +481.548553 0.201721 +481.844391 0.675196 +482.179016 0.449372 +482.307861 100 +482.766754 0.446629 +483.308899 0.780267 +483.525208 0.47149 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005680000015217956 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.09168 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +53.529202 0.110094 +55.634018 0.109713 +57.726364 0.107538 +74.30751 0.112221 +76.826187 0.105714 +77.589462 0.126738 +80.689316 0.105859 +86.524086 0.120962 +104.733704 0.10553 +125.973526 0.099959 +168.066986 0.45186 +183.090851 100 +184.094193 5.354065 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1.1599996696531889E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.05462 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +55.235878 0.514544 +57.383461 0.51955 +65.237396 0.577422 +69.257614 0.558014 +71.704895 0.610837 +73.180328 0.563585 +82.10141 0.639979 +84.462929 0.553087 +94.153595 0.542352 +97.499214 0.626497 +105.459297 0.585829 +107.667282 0.561077 +119.5886 0.633574 +128.678009 0.540202 +135.043777 100 +153.571075 0.51895 +156.664383 0.479887 +172.884293 0.577362 +185.492874 0.560663 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1.1599996696531889E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.05462 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +62.255871 0.453021 +63.57415 0.401632 +67.483078 0.401932 +67.990082 0.447638 +73.701683 0.476379 +77.111847 0.417241 +78.358887 0.466326 +82.120293 0.514473 +83.994507 0.53735 +130.571716 0.524353 +134.868637 0.68032 +135.043808 100 +156.922623 0.585611 +160.406815 0.432671 +169.060547 0.417686 +188.433472 0.458316 +192.659882 0.414265 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005680000015217956 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.09168 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +51.173717 0.20943 +55.217129 0.157662 +57.684269 0.204104 +64.670891 0.162904 +66.567444 0.190126 +73.135948 0.171833 +74.854294 0.165935 +77.387741 0.219101 +90.823959 0.23654 +94.096977 0.184847 +115.053574 0.415118 +125.963394 0.173271 +142.06459 0.499538 +144.333618 0.17681 +156.081558 0.213506 +157.883377 0.168182 +168.067596 1.248553 +175.290497 0.228702 +180.119446 0.188692 +182.817825 0.252994 +183.090866 100 +184.094177 6.95421 +188.448761 0.174752 + +# SampleName = 1-METHYL-9H-PYRIDO(3,4-B)INDOLE +# InChI = InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +# InChIKey = PSFDQSOCUJVVGF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005680000015217956 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.09168 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000100010000000000001010010001000000100000001110010000000000010000101100101100001000111101000000000000000000000000000 +50.587929 1.853694 +51.393368 2.125994 +52.131611 2.388747 +53.73494 2.111464 +54.591331 1.863273 +59.615238 1.986192 +62.474159 2.245967 +87.493347 2.054219 +95.052132 2.070782 +98.128342 1.708077 +109.814026 2.454004 +115.053604 9.797432 +142.064529 7.687093 +156.081543 2.415295 +166.063995 4.252667 +167.059814 4.745836 +168.067596 25.578493 +183.090973 100 +184.094574 21.298573 +188.435486 2.147352 +188.451523 2.313025 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005831999999372783 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.08632 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +92.773895 1.365333 +109.756317 1.551733 +110.956528 1.30873 +123.044182 95.263284 +134.013962 1.21781 +139.039154 100 +147.044373 13.824202 +151.039215 25.86784 +160.447876 1.263624 +165.054886 43.037896 +169.04982 2.321879 +179.598923 1.275592 +188.463257 1.401859 +195.504578 1.338925 +196.128952 1.32909 +205.06543 3.084529 +214.451965 1.399167 +233.060425 37.347695 +235.076782 7.842356 +249.075821 6.032742 +252.652252 1.365978 +258.599823 1.162551 +261.05542 38.198184 +263.07196 35.117748 +273.076233 35.426276 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.4399997755608638E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.08592 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +63.179482 0.104743 +66.242287 0.102845 +66.976196 0.10784 +68.077431 0.116467 +79.05468 0.12359 +84.483803 0.102692 +89.674995 0.110081 +91.054161 4.945178 +93.181625 0.106183 +95.049171 0.766043 +107.049141 25.191824 +109.813118 0.148293 +110.599548 0.116115 +110.802231 0.10197 +111.044052 5.835648 +114.110519 0.102426 +119.04924 20.637324 +121.028526 0.46148 +123.044571 0.400737 +123.562576 0.119489 +128.284027 0.112139 +135.044205 100 +135.218719 0.252116 +136.052139 0.332957 +141.069977 1.486163 +143.395157 0.106391 +145.064941 3.265127 +146.705429 0.105252 +147.045135 0.1519 +153.069992 0.333943 +155.085297 0.341875 +157.065033 1.477866 +157.359604 0.110583 +159.080582 1.278202 +161.096588 0.25842 +165.070206 2.86513 +166.922165 0.139956 +167.085846 0.665839 +167.673721 0.10562 +169.065445 0.466816 +171.044296 1.343689 +173.059937 0.883925 +174.443344 0.107014 +183.080872 13.660514 +185.061081 0.203546 +187.075668 2.772765 +187.342789 0.10735 +193.065262 6.212861 +194.717896 0.119885 +199.075348 0.45579 +201.091507 2.474963 +211.075806 25.312733 +212.079742 0.447449 +214.066177 0.153034 +228.93541 0.150386 +229.086395 21.823774 +230.090134 0.249255 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005831999999372783 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.08632 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +84.717804 3.846577 +89.713921 4.400722 +90.496994 4.554952 +91.757294 3.999732 +94.104973 4.249982 +116.288925 3.82179 +123.044113 94.497337 +139.038986 100 +141.30159 3.717442 +147.044403 19.06322 +151.039047 25.011025 +165.054596 46.594052 +171.944092 5.090717 +173.911179 4.266348 +177.702072 4.22681 +205.064651 6.244975 +220.540085 5.098466 +233.060211 70.359179 +235.075897 18.877884 +238.535934 4.2983 +249.077606 6.689812 +254.230469 4.28224 +259.203888 3.829116 +261.055176 65.893567 +263.071411 73.119637 +273.07547 43.983644 + +# SampleName = 3,4,5-TRIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ +# InChIKey = YTFVRYKNXDADBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01045199999794022 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.09141 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100000000000111011010011010100101101111000000000000000000000000000 +72.259766 0.22239 +78.502174 0.179939 +79.4254 0.190326 +87.255707 0.196523 +89.26683 0.18768 +95.863777 0.187984 +98.353012 0.179037 +98.570229 0.221939 +103.103905 0.207518 +122.945625 0.200894 +123.260773 0.216181 +135.081055 0.326335 +145.201721 0.210381 +151.074524 0.270939 +151.765289 0.227323 +163.075165 4.189543 +165.091125 0.518401 +167.069244 0.675907 +168.32869 0.190325 +175.039474 0.473557 +179.070023 3.018099 +179.481827 0.210631 +180.07753 0.721217 +193.085968 1.061209 +195.10144 4.1489 +196.872681 0.225864 +197.080841 4.564256 +203.373642 0.189697 +206.057434 1.711278 +207.065262 6.816141 +208.073013 4.900675 +209.08078 1.028987 +220.605743 0.349008 +220.719208 0.447536 +221.080856 100 +224.06752 13.080245 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005831999999372783 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.08632 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +100.408119 1.347137 +113.015289 1.283415 +113.380035 1.324909 +114.678474 1.394707 +116.178246 1.322651 +116.590652 1.381639 +123.044128 86.046239 +130.747604 1.200085 +139.039139 100 +140.780228 1.269777 +141.226562 1.348179 +147.044235 15.321092 +151.039001 22.654454 +165.054901 45.524346 +166.884872 1.365374 +169.049637 2.300456 +202.344345 1.038067 +205.065842 3.039336 +207.064194 1.368791 +233.060272 28.442344 +235.076141 5.077468 +245.561874 1.260338 +249.076492 6.188825 +261.055298 31.981098 +263.071838 30.047783 +273.076508 32.624489 +297.301361 1.159795 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.4399997755608638E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.08592 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +62.575977 0.110916 +77.038963 0.15621 +90.432228 0.125979 +91.054169 4.037531 +95.049095 0.82324 +97.368492 0.126415 +107.04911 25.523056 +111.044037 5.440446 +112.981522 0.10432 +119.04921 20.802527 +119.474098 0.11195 +120.056564 0.144038 +121.028488 0.525903 +123.043228 0.361152 +124.96386 0.12609 +130.109299 0.115047 +133.233856 0.107955 +135.044159 100 +135.218033 0.241248 +136.051498 0.36744 +141.070007 1.612766 +145.064957 3.364498 +147.044312 0.197129 +153.070282 0.313384 +155.085999 0.447984 +156.183884 0.109948 +157.064941 1.460712 +159.080765 1.413367 +160.052429 0.164151 +161.096451 0.26132 +165.070068 3.138805 +167.085083 0.536505 +169.064651 0.505378 +171.04422 1.286678 +173.05986 1.024702 +183.080841 13.177947 +185.059784 0.296785 +187.075607 2.801538 +188.906525 0.111073 +193.065155 6.667911 +199.076233 0.523819 +200.066086 0.104979 +201.09137 2.431242 +202.124451 0.11514 +211.075714 25.756138 +212.079376 0.388364 +214.062149 0.331368 +229.086411 7.858455 +230.088516 0.192793 +233.189224 0.107975 +242.167465 0.109405 +243.359268 0.124957 +249.449829 0.104058 + +# SampleName = Tetrahydropapaveroline +# InChI = InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +# InChIKey = ABXZOXDTHTTZJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004024000020308449 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.12303 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011000001110000100110011111010000011110011111101111011111011111000000000000000000000000000 +75.315567 0.238461 +75.913406 0.242102 +76.649178 0.253431 +78.893364 0.225263 +85.794884 0.254375 +94.178711 0.23822 +94.703331 0.282486 +100.903687 0.265246 +106.167229 0.226163 +123.04364 3.256006 +123.932335 0.198328 +133.986603 0.21549 +137.05954 1.624114 +143.04866 0.85382 +152.070679 0.721508 +161.059586 9.117939 +163.831818 0.286416 +164.07016 100 +164.294708 0.366683 +165.089523 0.737015 +190.086014 1.008332 +192.100616 0.705821 +195.213043 0.242158 +203.556381 0.208144 +243.101105 0.441169 +244.177383 0.25584 +246.147385 0.386976 +253.085419 0.725496 +256.166138 0.310878 +269.94635 0.603181 +270.903412 0.318496 +271.096191 51.4521 +272.164703 1.509215 +273.173004 1.470996 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.4399997755608638E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.08592 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +61.505329 0.105065 +65.238564 0.134534 +73.376846 0.105095 +91.054115 4.747771 +93.033371 0.151377 +95.04921 0.934616 +98.839142 0.121115 +107.049072 26.461093 +111.043991 5.672826 +112.107101 0.102897 +119.049179 20.692184 +119.221344 0.116545 +121.028816 0.587558 +123.044136 0.509018 +135.044113 100 +135.219437 0.284908 +136.051605 0.389742 +138.934464 0.121782 +141.069702 1.57891 +145.06485 3.48961 +147.043182 0.201265 +153.069901 0.342517 +155.085861 0.42417 +157.065002 1.400704 +159.080612 1.396201 +160.051743 0.152888 +161.095093 0.198668 +161.244751 0.104082 +163.809387 0.117249 +165.070129 3.113181 +167.08522 0.560844 +169.064697 0.462547 +171.044205 1.365506 +173.060349 0.902601 +176.465836 0.110228 +182.760071 0.103742 +183.08075 13.646118 +185.058777 0.291048 +187.075638 2.86326 +193.065063 6.403246 +199.075226 0.523663 +201.091324 2.436028 +211.075623 25.782489 +211.210373 0.142785 +212.078201 0.362688 +212.333389 0.11486 +214.064407 0.209626 +234.161484 0.12167 + +# SampleName = Tetrahydropapaveroline +# InChI = InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +# InChIKey = ABXZOXDTHTTZJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004024000020308449 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.12303 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011000001110000100110011111010000011110011111101111011111011111000000000000000000000000000 +79.992775 0.250631 +81.456436 0.364865 +95.20787 0.264931 +123.043671 3.698719 +137.059341 1.268918 +143.048553 1.103377 +152.070236 0.580388 +161.059509 8.932214 +163.830902 0.378482 +164.07016 100 +164.30629 0.309709 +165.090881 0.755647 +190.085663 0.981819 +191.565979 0.276552 +192.102585 0.747474 +220.51123 0.321839 +235.073761 0.63377 +243.098602 0.424132 +246.147781 0.462409 +253.085968 0.693784 +256.170654 0.287887 +269.946808 0.550486 +270.590912 0.298702 +270.904724 0.313124 +271.096161 51.907065 +272.164276 1.132942 +273.172699 1.019662 + +# SampleName = Tetrahydropapaveroline +# InChI = InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +# InChIKey = ABXZOXDTHTTZJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004024000020308449 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.12303 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011000001110000100110011111010000011110011111101111011111011111000000000000000000000000000 +91.417702 0.332446 +92.620056 0.300368 +123.0438 3.66293 +130.734207 0.269198 +137.059479 1.723145 +138.086761 0.260323 +143.049225 1.004299 +152.070084 0.924158 +156.985153 0.281556 +161.059616 9.728576 +163.83313 0.617871 +164.07019 100 +164.30661 0.317962 +165.090836 0.381282 +190.085739 0.839811 +243.103394 0.332813 +246.148819 0.414628 +253.086578 0.780223 +267.584656 0.251272 +269.947754 0.781408 +270.591522 0.314545 +270.902283 0.318258 +271.096283 51.352934 +272.163666 1.028159 +273.172546 1.127597 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.15400 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +104.210976 0.054649 +112.977188 0.065562 +113.705765 0.05847 +122.794769 0.054762 +123.350853 0.089827 +147.044205 0.122478 +149.991898 0.058563 +159.858566 0.053864 +178.314789 0.058583 +179.033768 21.221619 +180.036987 0.388478 +193.048904 0.082504 +204.610825 0.052437 +220.616592 0.080986 +235.096695 7.56716 +236.09964 0.125431 +257.081665 0.304584 +260.202057 0.056062 +267.001068 0.116584 +298.160187 0.125708 +298.527679 0.325907 +298.71933 0.227743 +299.0914 100 +299.463562 0.156644 +299.65686 0.214184 +299.906006 0.054545 +300.094147 2.214582 +302.427368 0.074131 +313.143036 0.129927 +336.733215 0.067892 +356.157379 1.503973 +360.073395 0.057657 + +# SampleName = Tetrahydropapaveroline +# InChI = InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +# InChIKey = ABXZOXDTHTTZJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004024000020308449 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.12303 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011000001110000100110011111010000011110011111101111011111011111000000000000000000000000000 +83.487206 0.187885 +84.751984 0.236424 +91.320641 0.305538 +96.332932 0.195152 +120.110329 0.240568 +123.043739 3.609202 +123.378693 0.223054 +130.142654 0.192081 +130.398163 0.252001 +131.240677 0.238373 +132.452393 0.206292 +137.059357 1.626639 +137.949112 0.220555 +143.048721 0.974535 +146.245728 0.221277 +152.070557 0.775897 +161.059616 8.748674 +163.830139 0.488508 +164.07019 100 +165.090515 0.837422 +169.156036 0.230571 +172.097351 0.225223 +188.452423 0.250966 +190.086197 1.442656 +190.549515 0.262761 +192.101776 0.788127 +192.984482 0.269561 +212.300064 0.226203 +217.122955 0.268926 +218.117813 0.420534 +220.511642 0.22379 +243.100708 0.341422 +244.168381 0.449146 +246.150375 0.804611 +253.085098 0.714441 +270.152588 0.252924 +270.8974 0.301317 +271.096283 51.745963 +272.164246 2.343986 +273.172699 1.587991 +286.18103 0.302227 +286.931122 0.244377 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.15400 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +102.592468 0.058881 +118.9104 0.060675 +147.044022 0.1866 +148.098907 0.060345 +178.774826 0.098243 +179.033676 19.700168 +220.612366 0.073117 +235.096512 7.852214 +246.242004 0.058082 +257.081177 0.236481 +267.000824 0.10637 +268.019806 0.067415 +288.696045 0.056561 +298.152283 0.090583 +298.530273 0.434999 +299.091248 100 +299.54895 0.102976 +299.651306 0.277947 +299.777313 0.091555 +300.09375 0.305579 +302.426392 0.099937 +313.144135 0.10342 +355.153412 1.605888 +356.156982 5.549051 +391.700897 0.079961 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.15400 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +102.827988 0.051918 +104.606964 0.050782 +105.644608 0.059877 +122.052383 0.069762 +122.437096 0.062544 +123.350975 0.089618 +127.86235 0.056596 +147.0439 0.095872 +178.774139 0.103224 +179.033676 26.234475 +179.137558 0.081157 +179.296524 0.065243 +180.036758 0.304636 +208.766281 0.068049 +234.642334 0.058029 +235.096527 7.084769 +236.09877 0.089033 +254.087692 0.064574 +257.080994 0.343749 +266.998993 0.175705 +273.478333 0.062321 +280.577271 0.061361 +298.154572 0.083131 +299.091248 100 +299.651093 0.369219 +300.094269 1.495113 +302.433929 0.074574 +313.141632 0.111515 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +# InChIKey = JUVIOZPCNVVQFO-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0055759999213478295 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.14892 +# NumPeaks = 112 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +111.190773 0.129647 +118.426918 0.161899 +121.064575 0.511339 +124.05172 0.236674 +128.062073 0.583904 +135.04393 0.493881 +136.051575 0.319037 +139.07518 1.539807 +143.085236 0.304763 +147.080368 2.186904 +149.024597 0.181884 +150.733246 0.152385 +151.075195 0.566926 +153.053513 0.175741 +155.070358 0.265308 +157.064835 0.163784 +159.043427 0.580278 +161.059692 1.877092 +163.038956 0.453218 +167.070282 3.632833 +168.073166 0.21217 +169.064896 0.546297 +170.073074 0.821156 +171.080658 1.438792 +173.059692 0.266871 +175.075089 0.980384 +176.046906 1.927992 +177.054825 2.710437 +178.062881 1.362968 +179.070251 11.466507 +180.073151 0.572559 +181.049774 0.323046 +184.793182 0.146327 +184.925552 0.157523 +185.059631 0.912392 +187.076569 0.230089 +189.091156 16.96848 +190.094406 1.149736 +191.070358 16.521358 +191.96315 0.24314 +192.078033 36.735783 +193.081635 1.576526 +194.088623 0.178982 +194.883698 0.153624 +195.080383 12.124849 +196.083771 1.014532 +198.067612 4.017804 +199.0383 0.27978 +201.091446 0.436828 +203.070389 24.143996 +204.073547 1.769108 +205.085236 0.259255 +207.101517 0.329791 +211.074997 0.400559 +212.741714 0.284276 +213.090942 94.728391 +213.419754 0.194777 +214.094193 7.602214 +214.428513 0.140486 +215.106796 0.490215 +217.086716 0.367666 +219.065063 1.530897 +220.072586 0.853019 +220.632477 0.207558 +221.116943 0.607726 +223.075378 3.583001 +224.078033 0.217532 +226.06221 0.410184 +229.085968 1.76729 +233.117645 0.838858 +233.629211 0.147952 +240.921631 0.246878 +241.085999 35.639784 +242.089142 2.906979 +243.102051 0.308659 +245.116791 0.634647 +257.117401 0.880709 +258.124542 0.386385 +265.109222 0.174285 +299.092255 0.697582 +300.101074 0.192182 +307.133331 0.166479 +311.091309 1.420778 +312.098724 1.269295 +313.102966 0.20962 +327.086304 2.939991 +328.09082 0.449781 +335.127777 1.548858 +336.135315 1.588158 +337.136566 0.215711 +339.161377 0.558426 +349.143616 0.413073 +352.129761 0.368793 +353.140869 0.366777 +363.123413 0.210383 +364.131134 0.811637 +365.134827 0.399206 +366.853424 0.221344 +367.154053 35.835763 +368.157196 4.038913 +377.138397 4.362031 +378.140717 0.733003 +380.125763 5.025615 +381.128265 0.41504 +395.148651 8.826447 +395.266357 0.2335 +395.576202 0.20076 +395.811829 0.530166 +396.152039 100 +396.49762 0.407052 +397.042053 0.261092 +397.155243 0.318361 + +# SampleName = Xanthohumol +# InChI = InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +# InChIKey = ORXQGKIUCDPEAJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.9600003042796743E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 355.15400 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000000000000010100000000000011001000001000000000000110010000000011100010000000111011110011010110101101111000000000000000000000000000 +95.106125 0.05041 +118.95874 0.053542 +120.067192 0.060734 +123.4935 0.052858 +127.378456 0.050078 +128.032394 0.058451 +139.172211 0.060247 +147.043594 0.153217 +163.379791 0.059037 +163.760895 0.047454 +167.143692 0.05659 +167.402588 0.050069 +175.085724 0.058937 +179.033661 24.083948 +179.293228 0.099694 +180.036774 0.576812 +224.808563 0.052766 +235.096481 7.308357 +236.099258 0.138128 +257.080475 0.324747 +266.997772 0.143526 +286.881958 0.052883 +298.159912 0.110586 +298.530701 0.501913 +299.091217 100 +299.652924 0.364182 +300.094055 2.627386 +313.144775 0.151568 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +# InChIKey = JUVIOZPCNVVQFO-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0055759999213478295 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.14892 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +119.085464 0.232201 +119.744858 0.182142 +121.064705 0.419711 +128.06218 0.489326 +129.069458 0.258905 +135.043915 0.339572 +136.051437 0.471748 +138.373138 0.151396 +139.075119 1.637024 +147.080444 2.051633 +151.075302 0.776479 +152.061493 0.196421 +155.069199 0.253524 +157.064804 0.298416 +159.044205 0.317299 +161.05983 1.806906 +163.074585 0.48 +167.070435 3.69127 +169.066086 0.258696 +170.072617 0.56172 +171.080688 1.171556 +173.059357 0.386616 +175.074875 1.042858 +176.046707 1.597527 +177.054688 2.610842 +178.062988 1.133847 +179.070251 11.511234 +180.073868 0.290189 +185.096313 0.895136 +187.039871 0.219254 +188.433563 0.205333 +189.091232 16.475525 +190.093185 0.297126 +191.07045 16.836288 +192.078186 38.536087 +193.086594 0.922549 +195.080566 11.570855 +196.083725 0.350535 +198.067688 4.003032 +201.088699 0.220297 +203.070496 24.245946 +204.073868 0.54102 +205.085541 0.305159 +207.100983 0.477057 +211.076126 0.346715 +212.738586 0.430927 +213.091095 100 +213.391296 0.267607 +214.09436 2.696291 +215.106552 0.626091 +217.085739 0.498859 +219.064941 1.73971 +219.525848 0.166441 +220.072937 0.869156 +220.40181 0.181071 +220.624283 0.229569 +221.118179 0.597549 +223.075439 3.43231 +226.062744 0.501474 +229.086227 1.624696 +233.117004 0.599887 +241.086136 36.66234 +242.089233 0.984754 +245.11615 0.42473 +257.117401 0.64441 +258.125824 0.373101 +299.093018 0.562676 +311.09256 1.279553 +312.100739 1.028578 +325.108215 0.228138 +327.086365 3.832328 +330.02478 0.180629 +335.126465 1.322971 +336.13678 1.158204 +339.159637 0.510278 +349.145416 0.512702 +352.132324 0.290422 +363.12085 0.285944 +364.130951 0.831151 +365.135864 0.415358 +367.154175 38.217281 +368.156281 1.565967 +377.138428 4.448131 +378.960724 0.184424 +380.12561 4.658002 +381.123749 0.27307 +403.208862 0.203401 + +# SampleName = (+/-) Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +# InChIKey = IBRKLUSXDYATLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.10191 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +50.6283 0.103467 +62.072136 0.105693 +70.965988 0.107483 +77.04953 0.116855 +81.818443 0.103357 +90.325768 0.108473 +104.040436 0.115717 +117.06945 1.020235 +135.043671 0.177324 +137.05928 14.106849 +145.064362 13.104163 +148.0466 0.281799 +151.074524 0.313499 +152.203903 0.102101 +157.04483 0.109492 +162.092468 0.124401 +163.074768 100 +165.046997 0.273211 +180.101303 3.471584 +188.439484 0.106162 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00409199998330223 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.08799 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +56.564167 0.315484 +58.082729 0.279604 +59.328613 0.337129 +60.578701 0.265996 +71.178963 0.323679 +71.569397 0.30663 +81.033134 23.696656 +81.816071 0.39307 +84.336227 0.288083 +120.24308 0.309835 +135.064774 0.45249 +136.061417 10.317526 +136.819031 0.305475 +140.967728 0.301775 +141.174973 0.283238 +147.066254 1.083877 +147.854782 0.54916 +148.061432 79.662931 +162.07579 0.374579 +171.066223 1.967198 +173.069229 24.048037 +174.077545 0.510676 +187.084 0.44217 +187.797348 0.450089 +188.092651 100 +189.077652 0.3387 +198.07695 6.317011 +199.06105 0.838937 +201.063034 0.618949 +201.971664 0.299536 +216.087585 4.343643 +216.49556 0.321322 + +# SampleName = (+/-) Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +# InChIKey = IBRKLUSXDYATLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.10191 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +52.975281 0.132507 +55.863724 0.119061 +56.854706 0.123264 +65.897186 0.105337 +67.14109 0.132844 +70.059509 0.130391 +73.44529 0.137716 +79.597443 0.122665 +83.713943 0.116445 +94.35405 0.132423 +95.49144 0.131677 +111.856636 0.113447 +115.279251 0.138109 +116.160751 0.118337 +117.069405 0.859558 +120.079849 0.178421 +121.563492 0.117052 +137.059296 13.743097 +142.749664 0.141605 +145.064362 12.813188 +148.047592 0.268817 +151.074066 0.20992 +163.074768 100 +163.310074 0.295169 +164.111557 0.129945 +165.04718 0.241045 +167.212845 0.112911 +168.830963 0.097426 +174.845322 0.123013 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +# InChIKey = JUVIOZPCNVVQFO-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0055759999213478295 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.14892 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +116.089996 0.19737 +121.064186 0.381407 +124.05143 0.226235 +125.285995 0.234238 +128.062256 0.41497 +132.698441 0.167427 +133.028259 0.336485 +134.799759 0.205801 +135.043793 0.543736 +136.052231 0.301141 +139.075089 1.550571 +147.080475 2.68998 +151.075211 1.056083 +159.044281 0.410771 +161.059677 1.908553 +163.076523 0.288723 +165.623489 0.204532 +167.070282 3.366436 +170.072479 0.831889 +171.080383 1.421052 +172.00441 0.181364 +173.060516 0.313868 +175.075272 0.895991 +176.047058 1.72187 +177.054825 2.669222 +177.528992 0.234518 +178.06311 0.919854 +179.070282 11.501599 +185.059921 0.866842 +188.775543 0.192295 +189.091232 16.360286 +190.0979 0.357701 +191.070419 16.657786 +192.078201 39.971039 +192.191986 0.240973 +193.086716 1.329871 +195.080505 12.20702 +196.273819 0.219457 +198.067719 4.397157 +201.092392 0.315798 +203.070496 23.982021 +205.089325 0.258566 +207.104431 0.304602 +210.538391 0.176344 +211.077667 0.360211 +212.741135 0.483025 +213.091064 100 +214.094696 1.608544 +215.105743 0.498571 +217.085754 0.452532 +219.065292 1.44833 +220.073013 0.894296 +220.630432 0.210893 +221.117004 0.593799 +223.075653 3.616632 +226.060852 0.450587 +229.08606 1.502149 +232.649811 0.213144 +233.116776 0.539833 +240.661469 0.248836 +240.924255 0.313968 +241.086151 36.278001 +241.356125 0.202027 +242.089828 0.5565 +243.10318 0.226705 +245.118759 0.433005 +257.11676 0.627871 +258.121796 0.321994 +287.890686 0.208499 +294.09848 0.182821 +299.09137 0.623157 +301.09433 0.19392 +303.75705 0.218966 +309.85556 0.224769 +311.092682 1.423555 +312.099792 1.082878 +314.016724 0.199517 +324.53244 0.195107 +327.086517 3.803609 +335.127838 1.510888 +336.13501 1.32179 +339.119904 0.494224 +349.140259 0.301233 +352.128357 0.437926 +353.139709 0.325189 +364.131989 0.637788 +365.140228 0.497326 +367.154114 37.768593 +368.155914 0.737607 +377.138184 4.494523 +380.125641 4.350285 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00409199998330223 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.08799 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +57.303463 0.213845 +57.595173 0.249333 +57.719509 0.227624 +60.43758 0.274565 +61.128639 0.258772 +64.961182 0.25861 +69.391716 0.266367 +71.391655 0.274646 +77.122253 0.249379 +80.312187 0.253351 +81.033142 27.881683 +83.779434 0.265294 +84.989113 0.210751 +98.055443 0.268422 +98.342133 0.266455 +99.992538 0.25625 +111.715256 0.244888 +120.258919 0.211332 +136.061478 10.042254 +139.75148 0.258838 +142.020142 0.303632 +144.576996 0.293152 +147.066254 0.922572 +147.855255 0.553486 +148.061447 79.148792 +148.269562 0.352703 +148.879257 0.265702 +171.066238 1.500368 +173.069214 25.960038 +174.076294 0.483215 +187.798172 0.438496 +188.092651 100 +198.07692 6.553947 +199.061584 0.757585 +201.062881 0.53258 +215.250183 0.254289 +216.087708 2.911192 +224.29982 0.246127 + +# SampleName = Vitexin-2''-O-rhamnoside +# InChI = InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +# InChIKey = LYGPBZVKGHHTIE-HUBYJIGHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008359999924323347 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.17084 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +188.447861 0.38861 +208.643677 0.407845 +219.387482 0.419671 +226.278809 0.511136 +240.600586 0.447051 +249.541763 0.440811 +271.059937 3.657708 +283.059601 1.76987 +295.059753 1.960579 +302.447418 0.634991 +313.069916 9.021914 +320.321228 0.475794 +337.069641 2.589441 +346.278351 0.39079 +351.089996 0.545743 +367.080017 6.139113 +379.08139 2.857662 +397.090607 7.651627 +415.101196 27.51972 +433.111786 100 +434.118744 0.774572 +459.131104 1.484641 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001924000002873072 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.15473 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +127.028114 0.062991 +129.002625 0.05185 +144.01239 0.063555 +164.769562 0.055542 +179.07016 0.809405 +188.047363 0.0938 +205.0737 5.837061 +206.081985 0.398127 +216.476517 0.066728 +218.084152 0.137172 +218.687363 0.063085 +220.096893 100 +220.822586 0.077632 +221.09935 0.255101 +236.093063 0.098811 +248.092087 0.754135 +284.901703 0.069168 +286.882843 0.190103 +296.454041 0.068554 +324.099426 0.862509 +334.087555 0.164897 +335.090973 0.324223 +337.109009 0.094404 +339.12265 0.186767 +350.078156 0.475432 +352.099274 0.730934 +353.102264 5.524524 +355.116638 0.283225 +358.095398 0.071597 +360.125122 0.060117 +360.226471 0.062463 +365.10199 5.393951 +366.096741 0.167581 +368.146606 0.10872 +371.114136 0.169039 +378.13382 0.710431 +381.120728 1.588933 +382.251617 0.063588 +383.112946 0.67276 +386.510101 0.072029 +396.143616 4.851832 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005536000003303343 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.05496 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +54.04821 0.135613 +55.921864 0.121751 +56.331997 0.128112 +59.499744 0.107049 +60.846889 0.109439 +69.481094 0.202148 +73.461327 0.116862 +75.524025 0.121114 +80.804565 0.135048 +82.312004 0.1181 +86.249702 0.114668 +88.676651 0.117916 +90.428261 0.13245 +109.054596 0.123335 +113.929955 0.108171 +115.609261 0.121486 +118.064774 100 +144.044113 20.48358 +149.645645 0.143825 +162.054718 7.813934 +162.37735 0.111253 +179.368179 0.136134 +180.065094 0.116813 + +# SampleName = 3,4,5-TRIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ +# InChIKey = YTFVRYKNXDADBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01045199999794022 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.09141 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100000000000111011010011010100101101111000000000000000000000000000 +68.691849 0.182463 +69.434067 0.201267 +76.467094 0.194299 +80.442368 0.195714 +83.343582 0.208657 +100.123192 0.214069 +104.008743 0.215188 +110.841225 0.218109 +122.260521 0.191568 +129.343613 0.170876 +132.557724 0.18732 +135.081177 0.42369 +138.017853 0.220611 +140.679398 0.225906 +143.619949 0.230467 +147.04451 0.260194 +151.076904 0.220552 +152.639618 0.19356 +163.075272 4.035435 +165.091171 0.374677 +167.07016 0.577467 +169.085632 0.335689 +175.038452 0.426551 +176.358505 0.256372 +179.069946 2.433657 +180.078033 0.802408 +189.051254 0.203551 +193.086578 0.904137 +195.101578 4.138021 +197.080734 4.092633 +206.057526 1.573466 +207.065033 6.462237 +208.072906 4.337251 +209.080765 0.893462 +220.718719 0.309738 +221.080887 100 +221.465149 0.223592 +224.067551 12.642902 +227.815247 0.193832 +237.43219 0.198628 +238.139465 0.234932 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00409199998330223 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.08799 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +56.106724 0.283245 +63.886368 0.232099 +66.233238 0.271589 +72.084991 0.259269 +81.033157 22.469513 +83.808624 0.215712 +91.401291 0.243566 +91.729897 0.211364 +104.795654 0.239017 +108.302834 0.227411 +119.617859 0.24984 +120.096413 0.2214 +123.353004 0.251504 +130.226105 0.231094 +130.752426 0.245917 +134.04921 0.234126 +135.065628 0.392948 +135.252655 0.238472 +135.678253 0.243942 +136.061432 10.42294 +137.045532 0.372999 +147.065979 0.989306 +147.85585 0.475373 +148.061447 80.077771 +150.192795 0.260245 +161.090729 0.243225 +162.078476 0.32441 +171.065964 1.673859 +173.069244 25.138701 +174.076035 0.551576 +177.127319 0.270201 +188.092667 100 +188.389877 0.392996 +198.076782 6.689985 +199.060837 0.722419 +201.064102 0.534525 +214.734131 0.246451 + +# SampleName = CHELIDONINE +# InChI = InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 +# InChIKey = GHKISGDRQRSCII-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001291999979002867 +# MSLevel = MS2 +# IonizedPrecursorMass = 354.13360 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000001000001001000000010110000001001110110011000100110100001111011110001000011110011110101011011111111111000000000000000000000000000 +97.122063 0.065558 +100.991241 0.076402 +110.130775 0.077025 +119.882935 0.081158 +123.09565 0.071857 +123.35273 0.076873 +131.528809 0.068347 +135.043915 1.183935 +140.471741 0.073736 +143.048584 0.13574 +149.022644 0.243559 +161.059799 0.699312 +163.039093 0.527247 +170.337509 0.082567 +173.059601 0.865091 +176.070419 0.204913 +188.07193 0.11137 +188.454529 0.082459 +189.658966 0.068678 +228.244888 0.086971 +245.759796 0.075527 +247.075241 2.175638 +265.085846 0.44526 +267.06778 0.130388 +274.558594 0.210942 +274.870728 0.338842 +275.070374 47.316647 +275.270172 0.213604 +275.581696 0.164225 +276.073364 1.323342 +279.066559 0.146001 +293.080994 1.482989 +295.096741 11.254819 +296.099274 0.256311 +304.48291 0.318986 +304.848267 0.360977 +305.08075 56.345109 +305.314117 0.212088 +305.67868 0.181007 +306.084137 1.573882 +307.096039 0.454331 +322.033752 0.094876 +322.441071 0.484747 +322.667816 0.146502 +322.837219 0.673781 +323.091156 100 +323.74231 0.348205 +324.094208 3.007729 +328.515259 0.081858 +336.122192 7.778194 +337.126617 0.312183 +338.136688 0.18263 +346.606018 0.078415 +354.133209 7.52946 +354.388855 0.196907 +354.662537 0.072118 +354.843292 0.251663 +355.136444 37.312896 +355.43161 0.157685 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00911999995878432 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.16067 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +173.093246 6.407392 +213.70845 7.425766 +225.641235 7.323036 +236.028748 7.828565 +290.858765 8.032489 +303.048889 100 +307.087067 7.151005 +347.611908 6.621993 +388.244354 8.441259 +447.093811 7.738681 +465.101898 44.902883 +585.296143 6.423372 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00911999995878432 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.16067 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +169.129745 72.359359 +209.9944 81.423645 +213.120483 90.698929 +216.199219 89.21101 +261.89621 87.010861 +264.847626 76.657364 +302.441406 83.954319 +312.782623 88.773872 +312.97818 100 +339.116547 98.256097 +357.11441 77.440817 +358.806427 92.224671 +574.822754 88.955534 +589.273071 84.199957 + +# SampleName = CHELIDONINE +# InChI = InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 +# InChIKey = GHKISGDRQRSCII-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001291999979002867 +# MSLevel = MS2 +# IonizedPrecursorMass = 354.13360 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000001000001001000000010110000001001110110011000100110100001111011110001000011110011110101011011111111111000000000000000000000000000 +99.381905 0.067688 +117.604271 0.070573 +117.745262 0.069985 +120.960564 0.08613 +134.811676 0.069998 +135.043762 1.310312 +143.048691 0.187572 +149.02327 0.241378 +150.130493 0.06422 +151.038895 0.106033 +154.42627 0.067833 +161.059433 0.636137 +163.038956 0.47666 +173.05928 0.835412 +176.070953 0.251324 +181.128632 0.076843 +188.454117 0.079197 +242.012497 0.074365 +247.07547 1.833282 +265.085968 0.376424 +267.065277 0.113423 +274.558197 0.183662 +274.740021 0.072464 +274.870697 0.282768 +275.070221 47.796999 +275.265961 0.15846 +275.58078 0.104609 +276.07312 1.247453 +277.089508 0.072183 +278.322021 0.099008 +279.066132 0.209863 +293.080994 1.536762 +295.096619 11.804618 +296.099091 0.201698 +302.441864 0.111159 +304.289703 0.078781 +304.481537 0.234274 +304.692505 0.141059 +304.847809 0.361831 +305.080658 55.689364 +305.307495 0.169895 +305.470673 0.087971 +305.68103 0.202374 +306.084381 1.119603 +307.096283 0.417685 +322.00296 0.09807 +322.132996 0.087538 +323.090973 100 +323.339386 0.343196 +323.514313 0.169087 +323.746948 0.300898 +324.094788 2.104143 +329.494965 0.068525 +336.12207 8.014655 +337.125977 0.231147 +338.139465 0.228588 +339.158691 0.077082 +354.133026 5.859354 +354.383392 0.137105 +354.842072 0.167652 +355.136353 27.871498 +355.422699 0.096137 +355.888214 0.118671 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010104000011779135 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10404 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +76.889679 0.11333 +84.847641 0.105638 +85.061523 0.103777 +88.243225 0.110123 +89.129616 0.108384 +107.67614 0.10664 +117.362427 0.101688 +135.837326 0.175599 +135.876007 0.151922 +135.888596 0.517006 +135.901169 0.214957 +135.944748 0.187311 +135.953949 0.114471 +135.992172 0.682387 +136.004837 0.293687 +136.029495 0.126662 +136.038086 0.652215 +136.046188 0.352229 +136.061569 100 +136.081741 0.626139 +136.092056 0.225094 +136.096832 0.1325 +136.130493 0.364911 +136.235352 0.279292 +143.49205 0.089463 +154.127411 0.118856 +157.130829 0.107145 +180.83725 0.102438 +182.431793 0.102325 +201.225113 0.116179 +213.835785 0.104445 +219.080322 1.905382 +226.534546 0.108125 +237.090912 14.949724 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00911999995878432 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.16067 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +176.201797 23.704569 +176.739243 24.904095 +181.144241 21.048785 +194.453171 24.381938 +256.985474 24.855104 +272.602203 22.418666 +282.444824 23.155357 +303.049438 100 +326.258179 23.993589 +354.753571 31.56899 +417.681488 25.675538 +484.208466 23.296679 +503.070648 25.530252 +541.313965 25.589357 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010104000011779135 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10404 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +71.922905 0.144643 +86.384125 0.134497 +88.572914 0.148326 +91.148155 0.128339 +95.603256 0.145385 +105.883995 0.158465 +121.095306 0.150833 +127.85215 0.1622 +128.547546 0.150583 +135.713348 0.169415 +135.887939 0.424111 +135.92981 0.171006 +135.944977 0.221305 +135.992493 0.642301 +136.002197 0.400302 +136.037704 0.512666 +136.044449 0.304384 +136.061462 100 +136.075928 0.3179 +136.085114 0.668136 +136.129578 0.380805 +136.235718 0.245117 +136.65358 0.14847 +148.380707 0.161992 +173.249008 0.16051 +178.870758 0.151621 +193.455704 0.152185 +219.080276 2.493625 +220.575867 0.156391 +237.090668 22.673975 +265.827484 0.137303 +274.342316 0.18099 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00911999995878432 +# MSLevel = MS2 +# IonizedPrecursorMass = 611.16067 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +220.970596 15.320859 +224.639053 20.222305 +303.049408 100 +343.09613 16.382742 +358.529541 18.966908 +417.564514 18.885667 +447.079468 16.541591 +465.102356 36.834691 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010104000011779135 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10404 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +76.423012 0.204928 +79.144173 0.171106 +88.860359 0.230574 +106.183556 0.210399 +135.887161 0.702753 +135.992874 0.700315 +136.034454 0.411972 +136.041092 0.350687 +136.061371 100 +136.08461 0.749166 +136.130478 0.52459 +136.228577 0.209877 +136.234634 0.205357 +197.613419 0.210016 +203.694138 0.209268 +219.079987 3.866559 +237.09053 31.682942 +292.21759 0.203251 +293.092346 0.234801 +293.587189 0.22558 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010104000011779135 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10404 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +78.503319 0.383518 +78.617569 0.347189 +79.351158 0.357308 +81.383873 0.451779 +87.872307 0.340708 +88.130119 0.385323 +88.229218 0.372627 +93.804955 0.372768 +95.587852 0.407495 +100.254257 0.362272 +100.342926 0.367002 +108.158028 0.373033 +112.32618 0.348751 +135.887421 0.392768 +135.992493 0.661614 +136.038788 0.431883 +136.061356 100 +136.076797 0.644253 +136.083405 0.70489 +140.0466 0.395023 +179.409378 0.426776 +179.904388 0.423975 +188.396851 0.403223 +214.535934 0.379761 +219.079865 5.829187 +220.565872 0.443782 +237.090454 46.251554 +252.15506 0.432022 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0031399998761116876 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28066 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.088257 0.91928 +192.101379 0.869291 +195.064941 6.74698 +198.628784 0.627143 +224.127411 1.649336 +226.858597 0.608867 +228.38884 0.578261 +236.126678 2.81267 +285.558777 0.538587 +337.131226 1.081115 +349.664001 0.735292 +365.185028 6.908188 +368.147858 7.976523 +379.469879 0.617159 +380.185028 0.863801 +397.210358 29.539229 +404.168457 1.437732 +423.657593 0.672526 +434.178528 1.792569 +436.195557 17.068583 +448.195068 100 +449.19812 1.802566 +487.221191 0.612147 +577.251587 13.298006 +591.270142 1.274764 +592.245178 1.334289 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0031399998761116876 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28066 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.090744 0.771014 +178.930206 0.274001 +185.801941 0.235704 +188.439621 0.249937 +192.101273 0.81134 +195.065109 8.523034 +200.266739 0.279968 +222.111862 0.229068 +224.128189 1.199303 +227.116257 0.389037 +236.127899 3.000632 +242.135529 0.47368 +254.13855 0.363743 +265.132202 0.625047 +266.134857 0.437524 +267.900543 0.28996 +288.137604 0.462192 +290.12674 0.332415 +322.140137 0.332395 +333.161316 0.426792 +334.146271 0.313873 +336.158569 1.048098 +337.129364 0.729613 +338.103607 0.284439 +348.161743 1.111895 +353.124725 0.673907 +354.16687 0.317105 +357.988556 0.242824 +363.169159 1.877875 +364.173553 2.964494 +365.184937 8.098804 +366.166077 0.844688 +368.148804 7.464502 +370.013367 0.256873 +380.187164 0.966816 +386.169952 0.360876 +386.985718 0.271676 +395.196136 12.012632 +396.199249 21.514992 +397.20752 66.691225 +398.190521 0.58118 +404.170776 1.626415 +413.206268 0.833107 +416.167297 0.44402 +416.69632 0.262854 +434.180695 2.195292 +436.196167 16.607944 +447.781586 0.485004 +448.195679 100 +500.393097 0.269235 +548.216187 0.305103 +559.23822 0.43591 +560.229309 0.849568 +574.536987 0.272801 +575.239502 0.448204 +577.251953 17.027877 +580.254395 0.562951 +590.268005 0.246932 +591.265564 1.306017 +592.250916 1.593648 +593.24353 0.66645 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0031399998761116876 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28066 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +166.84137 0.201308 +172.949738 0.197776 +174.090973 1.259669 +192.101501 1.384002 +195.065155 10.518695 +204.101013 0.663008 +213.400299 0.239438 +215.118927 0.535825 +222.109848 0.259035 +224.128326 1.869075 +236.128021 5.343327 +239.878159 0.219537 +242.140259 0.468024 +254.139587 0.297611 +268.04361 0.259334 +288.139221 0.506071 +290.117767 0.360371 +302.424561 0.25226 +305.163788 0.259453 +316.135803 0.259554 +322.145966 0.562774 +333.158661 0.813009 +334.143127 0.719994 +336.159424 1.835252 +337.128784 0.622509 +338.105286 0.292143 +348.158661 1.7863 +353.126404 0.761497 +354.168732 0.529951 +365.185913 12.609012 +366.169922 1.005256 +368.149292 6.682062 +380.185242 1.659389 +382.183502 0.257203 +386.168976 0.352934 +396.194458 0.41321 +396.8638 0.397465 +397.211609 74.834361 +397.556946 0.247583 +398.18924 0.605976 +402.151428 0.405752 +404.16983 2.279851 +413.206757 1.299317 +416.169861 0.3031 +434.181061 2.652098 +436.196594 15.36379 +447.139984 0.49583 +447.781647 0.578273 +448.195984 100 +448.609589 0.365575 +449.255615 0.307991 +474.130402 0.253116 +535.730164 0.229276 +543.518555 0.214799 +548.223328 0.454111 +559.233276 0.521284 +560.229553 1.40588 +577.253113 25.397464 +580.251282 0.648132 +591.267639 2.28347 +592.252197 1.732842 +623.809998 0.213478 + +# SampleName = Vitexin-2''-O-rhamnoside +# InChI = InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +# InChIKey = LYGPBZVKGHHTIE-HUBYJIGHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008359999924323347 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.17084 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +215.973129 0.287764 +263.188202 0.258049 +271.059601 3.490706 +283.059692 1.352022 +295.058563 1.215397 +302.449799 0.376998 +313.069611 8.460311 +331.803009 0.298285 +337.070465 2.089408 +367.079926 4.067769 +374.350098 0.299439 +379.079742 1.5915 +381.452637 0.304389 +387.57431 0.340125 +397.090851 5.531299 +413.604858 0.353432 +415.10144 24.549169 +416.101532 0.429725 +423.108215 0.33446 +431.835205 0.305922 +432.10672 0.385232 +432.7211 0.461964 +433.111969 100 +434.115112 0.895981 +441.123627 0.335106 +459.126434 1.343974 +489.136383 0.325194 +512.352722 0.262215 +525.139343 0.904472 +543.145508 0.673254 +548.803223 0.398955 +555.543396 0.299023 +561.156433 0.760127 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005536000003303343 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.05496 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +52.013557 0.09763 +52.52536 0.098961 +53.092052 0.085281 +56.999352 0.09256 +60.529102 0.084443 +60.906418 0.102054 +64.278786 0.083059 +69.480965 0.214764 +74.928986 0.094303 +82.358139 0.104024 +82.789909 0.119826 +85.258423 0.095747 +87.143646 0.083776 +87.551743 0.093197 +92.853294 0.098696 +94.502068 0.100468 +95.459206 0.089239 +98.686905 0.093416 +116.049194 0.14611 +118.064865 100 +119.937119 0.099103 +144.04422 21.189773 +159.489777 0.113959 +160.10553 0.094382 +162.054901 6.157914 +166.178513 0.090889 +172.773636 0.111262 +188.463852 0.115787 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0031399998761116876 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28066 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +171.771255 0.302534 +174.091278 1.171956 +179.799362 0.251411 +192.1017 1.770748 +195.065155 12.801602 +200.105408 0.294543 +204.101486 0.778503 +215.118057 0.718296 +224.128006 2.292502 +236.128052 7.233307 +248.103989 0.363726 +254.139725 0.326261 +262.124847 0.307059 +268.837616 0.317415 +281.734009 0.286629 +288.138611 0.814263 +303.150665 0.285001 +316.134338 0.654108 +322.144806 0.647182 +333.159485 1.110119 +334.146942 0.489736 +336.158417 2.239549 +337.13205 0.842147 +347.176086 0.286784 +348.160919 2.03229 +353.128876 0.690344 +354.168884 0.739095 +365.185822 13.426956 +366.169556 1.179609 +368.149261 7.030663 +380.184113 1.370127 +386.162415 0.387443 +396.195709 0.40109 +396.857574 0.374151 +397.211731 72.36684 +397.548706 0.341953 +398.197571 0.54455 +402.159088 0.467494 +404.169464 2.00568 +413.206451 1.267273 +416.170471 0.42091 +418.181702 0.359676 +430.188263 0.258015 +434.180115 2.759433 +436.196655 14.901249 +447.136688 0.414553 +447.793518 0.520126 +448.078705 0.52442 +448.196198 100 +448.601501 0.322149 +545.236572 0.391252 +559.245667 0.754081 +560.226196 1.45304 +577.253601 26.669641 +580.252869 0.759711 +580.806946 0.298997 +591.268982 2.160901 +592.253784 2.150626 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001924000002873072 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.15473 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +136.514389 0.064323 +142.951904 0.070715 +177.871384 0.056221 +179.070496 0.748225 +188.458847 0.069404 +204.064316 0.126136 +205.073639 5.523537 +206.081406 0.33742 +218.0811 0.148121 +219.499939 0.097259 +220.096863 100 +220.454666 0.304217 +220.696991 0.075908 +221.101074 0.127697 +248.091766 0.659131 +302.440643 0.063409 +317.595215 0.067782 +324.098816 0.841767 +334.082733 0.127431 +335.093018 0.253839 +339.121979 0.156614 +350.079712 0.34142 +351.091278 0.086983 +352.097839 0.709742 +353.102142 5.122951 +355.118347 0.277936 +365.101929 5.239286 +366.097748 0.144615 +367.114441 0.068811 +371.113739 0.235219 +378.13382 0.668028 +381.120941 1.43896 +383.112213 0.635696 +396.143524 4.651634 +414.154633 10.098769 +414.857117 0.057884 +415.158569 2.280452 +443.913513 0.057506 + +# SampleName = BERGAPTEN +# InChI = InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +# InChIKey = BGEBZHIAGXMEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0052640000092196715 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.04954 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +56.616386 0.073903 +59.798897 0.07041 +60.842361 0.089543 +63.953983 0.073152 +68.648346 0.084144 +80.269104 0.093861 +82.827553 0.088059 +90.012184 0.088126 +91.053642 0.108816 +91.160294 0.087261 +91.279549 0.074115 +91.882858 0.07915 +96.888168 0.077125 +105.069839 0.10193 +115.05381 2.301364 +117.069511 2.343379 +121.320358 0.080207 +122.182632 0.104812 +131.04866 0.224148 +133.064301 0.274121 +133.595154 0.091955 +133.903305 0.076873 +142.117264 0.093237 +143.048386 0.61479 +145.064499 1.551031 +155.059753 0.133466 +158.035873 0.729515 +161.059402 1.841663 +171.05484 0.754869 +173.059341 11.672285 +174.030518 0.481072 +178.505035 0.079451 +181.576935 0.083325 +185.023758 0.099773 +189.05455 1.773243 +199.039886 0.106394 +202.025742 100 +216.702316 0.13786 +216.908951 0.276034 +217.049103 35.775828 +217.397232 0.118873 +218.0522 1.247629 +220.022888 0.080001 +232.25116 0.076216 + +# SampleName = Vitexin-2''-O-rhamnoside +# InChI = InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +# InChIKey = LYGPBZVKGHHTIE-HUBYJIGHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008359999924323347 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.17084 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +165.179871 0.437818 +174.934952 0.487986 +181.248093 0.504302 +271.059631 3.028897 +283.059509 1.350466 +295.059174 1.455161 +299.740021 0.501073 +302.451782 0.628295 +313.069366 7.715813 +316.794983 0.713716 +337.070648 2.06177 +355.846619 0.493295 +367.080994 5.057599 +379.079315 1.457963 +397.090881 6.856656 +415.100647 26.639988 +417.621338 0.635848 +433.111237 100 +459.127441 0.878475 +525.14093 1.213654 +549.49884 0.722769 +561.162781 0.835455 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0031399998761116876 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28066 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.091904 1.307065 +192.102493 1.427717 +195.065186 13.490219 +204.1017 0.837678 +206.759109 0.390815 +224.12883 2.443657 +230.925156 0.466018 +236.128098 7.106162 +250.953094 0.382475 +261.827606 0.35259 +270.552948 0.414927 +286.285583 0.433437 +286.418701 0.438748 +288.13623 0.753983 +303.903351 0.463455 +322.141968 0.60205 +333.160522 1.072218 +334.144562 0.474153 +336.159119 2.277514 +337.129364 0.682376 +348.158875 2.103551 +353.128662 1.022895 +354.175659 0.621042 +365.185944 14.270711 +366.167511 1.016026 +368.149017 6.258269 +380.187012 1.588255 +397.211731 68.098872 +404.170135 2.383788 +413.207977 1.091828 +416.172241 0.683775 +434.179962 2.153621 +436.196625 12.586891 +448.196198 100 +548.22522 0.516591 +560.225464 1.207294 +577.253357 25.846265 +580.011108 0.379651 +580.250366 0.517539 +591.267334 2.222848 +592.251648 1.220589 + +# SampleName = BERGAPTEN +# InChI = InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +# InChIKey = BGEBZHIAGXMEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0052640000092196715 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.04954 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +60.002956 0.083859 +67.293816 0.092229 +69.98542 0.079505 +72.446579 0.07043 +82.305611 0.083124 +84.131836 0.073416 +89.556015 0.081537 +95.829552 0.07829 +105.069077 0.096622 +111.051811 0.089921 +115.053787 2.059422 +117.06945 2.144993 +131.048203 0.261304 +133.064606 0.259133 +141.418579 0.094486 +143.048798 0.626746 +145.064545 1.50494 +149.34668 0.070906 +155.060883 0.121422 +158.035675 0.662345 +160.048477 0.077353 +161.059296 1.863646 +170.497528 0.078825 +171.054428 0.594895 +173.059311 11.559556 +174.030853 1.239716 +185.022797 0.235759 +189.05452 1.917175 +194.053024 0.094233 +199.039551 0.165482 +201.507629 0.10317 +202.025665 100 +203.028442 0.646416 +217.049103 17.537992 +218.052368 12.2744 +244.618851 0.088362 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0013400000398178236 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.04993 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +84.837936 0.146521 +107.205513 0.158493 +109.028145 1.021441 +111.00737 2.499078 +112.695389 0.15961 +121.028114 3.688082 +127.039261 0.33653 +135.043564 0.233154 +137.023178 12.563177 +145.064575 0.427056 +149.023254 4.463634 +151.804108 0.171878 +153.018066 11.565854 +155.048386 0.187789 +157.064804 0.308819 +158.265488 0.16997 +159.044785 0.207613 +161.059525 3.603289 +161.347 0.174665 +163.038925 3.468006 +165.018097 35.128592 +166.026428 1.516775 +173.059479 1.343012 +175.037735 0.196522 +177.01796 0.950771 +180.721786 0.163283 +183.044525 0.764563 +183.757446 0.138917 +185.059891 0.638412 +187.038879 2.219635 +189.017212 0.173687 +191.034058 1.05893 +193.049271 0.423658 +195.028671 3.881665 +197.765182 0.155791 +201.054504 8.778612 +205.049454 1.756324 +207.028702 0.300646 +211.039185 0.238287 +213.05452 4.127277 +214.056702 0.178613 +215.034042 2.176149 +217.048462 0.360229 +219.065125 2.338905 +220.618973 0.198942 +223.037109 0.265079 +228.039764 0.197245 +228.65918 0.365468 +228.898651 0.33539 +229.0495 58.935032 +229.201508 0.250902 +229.435577 0.18092 +230.052673 1.530387 +233.044876 0.462671 +239.034012 1.448389 +241.049515 0.768074 +243.028168 0.248826 +246.051117 0.32688 +247.060287 16.508159 +248.063309 0.434816 +256.57608 0.303275 +256.865631 0.247451 +257.044464 64.584032 +257.22287 0.215449 +258.047913 1.885833 +261.038788 0.416922 +267.030151 0.456679 +274.047211 10.30338 +275.054779 4.149794 +276.05954 0.18742 +280.698792 0.151579 +284.504791 0.133828 +284.827362 0.254558 +285.039429 31.752816 +285.614594 0.161625 +286.043427 1.170262 +294.887573 0.159458 +302.44635 0.376953 +302.820099 0.481211 +303.049957 77.226024 +303.451752 0.455255 +303.664825 0.272307 +303.820557 0.601546 +304.052979 100 +304.284363 0.400615 +304.441467 0.197101 +304.645721 0.243163 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00596000006680697 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.05502 +# NumPeaks = 72 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +78.284004 0.112394 +80.036087 0.118597 +86.81057 0.129805 +88.082375 0.135383 +88.744484 0.107553 +92.331909 0.115298 +93.610199 0.138649 +94.39579 0.103997 +100.85656 0.114752 +103.053963 0.258985 +105.033188 0.583853 +107.049614 0.203782 +111.007256 1.678316 +118.115791 0.128507 +121.028091 6.781572 +127.038567 0.345038 +129.06958 0.608622 +133.028152 5.135217 +135.043594 0.355885 +137.023087 2.469292 +139.313629 0.12975 +141.069382 0.44604 +145.064545 2.485005 +147.043732 2.422099 +153.01799 12.715947 +154.018326 0.11574 +157.064667 2.284586 +161.022736 0.348001 +165.018036 22.917349 +169.064468 1.199159 +169.484238 0.128102 +171.043823 1.644201 +173.058456 0.205771 +175.038925 0.864131 +177.054825 0.323578 +183.028809 0.611339 +185.059494 3.624303 +188.447784 0.177286 +189.054504 1.439883 +194.020996 0.273316 +197.059647 4.594067 +199.03894 1.020479 +201.054169 0.300116 +203.070419 1.469991 +212.924042 0.161022 +213.054489 23.150543 +214.057709 0.541557 +215.068405 0.152577 +217.048264 0.269108 +225.054993 0.600021 +227.03418 0.143646 +229.049088 0.186152 +231.065216 7.781682 +232.068558 0.198269 +240.891937 0.221675 +241.049377 24.858787 +242.052933 0.596145 +243.065231 1.400529 +245.044189 0.925583 +258.052307 11.64349 +259.059662 4.885224 +269.044556 5.366079 +270.04895 0.169167 +286.696381 0.148746 +286.849426 0.270029 +287.055145 49.262479 +287.267853 0.186762 +287.705994 0.268713 +287.850067 0.563227 +288.058075 100 +288.269775 0.399812 +288.609863 0.218529 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +# InChIKey = QEVHRUUCFGRFIF-MDEJGZGSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0031399998761116876 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28066 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.091568 1.237942 +192.101974 1.490333 +195.065262 11.296212 +204.100922 0.628864 +215.117905 0.621965 +220.015884 0.227153 +222.114914 0.344188 +224.127716 1.709002 +228.133438 0.260977 +236.127853 5.666623 +242.138733 0.392368 +250.853638 0.216781 +254.137421 0.496484 +276.138184 0.361984 +288.137238 0.665617 +290.119537 0.507176 +304.134766 0.269817 +316.130981 0.426322 +322.143707 0.771353 +333.158478 0.889343 +334.145111 0.580421 +336.159637 1.925704 +337.132385 0.698691 +338.104004 0.300566 +348.159027 2.199801 +353.126343 0.693113 +354.169556 0.706543 +365.185791 13.232329 +366.167633 0.951779 +368.149567 6.818964 +379.203125 0.421933 +380.184631 1.724328 +386.16275 0.251291 +396.203278 0.282985 +396.323242 0.294352 +396.865112 0.337988 +397.211731 71.458601 +397.327789 0.296203 +398.196747 0.472916 +402.155029 0.459069 +404.169769 2.321496 +413.207611 1.389027 +416.174225 0.407688 +429.442017 0.231712 +434.181305 2.849855 +436.196655 15.083858 +447.780731 0.552857 +448.078674 0.43804 +448.196136 100 +448.604919 0.325526 +449.260773 0.280092 +463.215973 0.254615 +503.625671 0.283103 +548.231567 0.449907 +559.24353 0.558012 +560.227051 1.700358 +564.858521 0.226682 +577.253418 25.428733 +580.252869 0.767693 +582.06311 0.230625 +591.269104 2.130349 +592.253296 1.765092 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006376000015961836 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.09716 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +61.297207 0.200408 +66.352669 0.224074 +71.58403 0.206406 +85.253304 0.229514 +91.266586 0.207826 +97.035728 0.265702 +146.059311 0.342167 +152.239883 0.239317 +161.53685 0.221513 +187.680237 0.274989 +187.957245 0.619386 +188.070007 100 +188.358902 0.298434 +188.458221 0.303486 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001924000002873072 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.15473 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +122.390572 0.081855 +122.626381 0.055918 +128.408371 0.070519 +148.635559 0.062094 +152.013367 0.070895 +156.667648 0.062168 +171.283707 0.073068 +179.070023 0.815161 +188.04425 0.07771 +188.443008 0.064225 +204.066864 0.076891 +205.073639 5.669349 +206.081543 0.369391 +218.08165 0.098444 +219.090485 0.070515 +219.49884 0.10952 +220.096786 100 +220.455673 0.300528 +221.099609 0.253963 +236.092621 0.134095 +237.032944 0.068697 +248.091873 0.617503 +278.467285 0.057039 +286.884186 0.159688 +302.473602 0.061754 +308.102081 0.086652 +324.098816 0.896913 +334.08548 0.152516 +335.092865 0.325265 +337.108673 0.093247 +338.112305 0.067438 +339.122437 0.187828 +350.079468 0.506159 +351.082703 0.07855 +352.098724 0.671579 +353.101898 5.840977 +355.118011 0.317785 +365.101807 5.652353 +366.095825 0.14945 +368.143463 0.10194 +370.168213 0.095249 +371.113647 0.20148 +378.133575 0.685889 +381.120544 1.457319 +383.112274 0.567402 +396.143646 4.658189 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0013400000398178236 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.04993 +# NumPeaks = 93 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +83.377533 0.197968 +84.856705 0.208459 +85.451431 0.232037 +93.033463 0.450229 +93.480858 0.227378 +100.445328 0.243865 +105.179283 0.255265 +107.011978 0.312539 +109.028023 1.314832 +111.007339 4.186239 +117.479103 0.208575 +121.028183 6.807006 +123.043892 0.494081 +127.038109 0.716646 +135.044205 0.581038 +137.023117 19.837048 +138.02652 0.392611 +145.064545 0.554944 +145.881287 0.243253 +147.043289 0.262305 +149.023071 7.139728 +153.018021 18.430203 +154.022125 0.576774 +156.526993 0.218744 +157.063766 0.521111 +159.042908 0.53909 +161.059464 5.381499 +163.038818 6.023368 +164.775772 0.289156 +165.018051 57.153851 +166.027969 2.10963 +173.059387 2.23657 +175.03952 0.350946 +177.0186 1.567347 +183.044235 1.357437 +185.059052 1.055017 +187.039001 3.130244 +188.437698 0.234614 +189.05481 0.256654 +191.033768 1.620699 +193.049316 0.846755 +194.023621 0.323309 +195.028763 6.226252 +201.054459 13.955033 +202.056183 0.52888 +205.049347 2.872168 +207.029343 0.402159 +211.038971 0.720491 +213.054626 5.956767 +213.61264 0.207905 +214.057083 0.346136 +215.033829 3.552122 +219.028778 3.968883 +220.066223 0.248287 +223.040909 0.280177 +228.041641 0.303332 +228.65593 0.402794 +228.898315 0.603638 +229.049408 92.341528 +229.200089 0.312798 +229.444595 0.285872 +230.052673 4.726807 +233.044189 0.930389 +239.034073 2.331911 +241.050461 1.112647 +243.028748 0.320436 +246.05191 0.507895 +247.060135 26.067076 +248.063736 1.216282 +256.573273 0.474313 +256.864441 0.72993 +257.044373 99.927113 +257.220856 0.418656 +257.515808 0.319096 +258.047363 6.363302 +259.416779 0.256316 +261.040924 0.521694 +267.028534 0.487233 +274.047089 16.57985 +275.054688 6.873795 +276.057404 0.427177 +284.830292 0.402065 +285.039246 48.280678 +286.04245 2.993418 +302.45697 0.340261 +303.049774 50.766942 +303.453339 0.379106 +303.658844 0.305045 +303.822784 0.577894 +304.052979 100 +304.282349 0.330103 +304.654175 0.362032 +316.210083 0.295027 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00596000006680697 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.05502 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +106.735619 0.053581 +107.3097 0.047131 +111.007378 0.327215 +121.028152 1.260916 +124.270256 0.054647 +129.069489 0.095974 +133.028168 0.991747 +137.023239 0.425197 +141.069382 0.083242 +145.064575 0.416215 +147.044052 0.464525 +149.030182 0.051329 +153.018066 2.559685 +157.064484 0.414614 +165.018143 4.570667 +169.064209 0.22382 +171.043945 0.282649 +175.039108 0.137934 +177.05603 0.083575 +185.059692 0.592142 +189.054428 0.307927 +192.799942 0.057336 +194.021423 0.062383 +197.059418 0.933221 +199.03862 0.170045 +203.070526 0.232583 +205.057449 0.05322 +213.054657 4.371605 +214.056732 0.073569 +216.896057 0.053742 +217.052429 0.067887 +225.051758 0.09237 +227.025009 0.066275 +228.642319 0.057664 +231.065277 1.443795 +239.75856 0.060601 +241.04953 4.851813 +242.052643 0.092268 +243.065277 0.281111 +245.04454 0.172222 +258.05246 2.159058 +259.059998 0.89857 +269.044861 1.119693 +286.137665 0.07267 +287.055176 100 +287.596283 0.271852 +288.057953 38.749064 +288.274567 0.149195 +288.599152 0.062891 +288.613892 0.060859 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006376000015961836 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.09716 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +57.901978 0.209352 +58.340023 0.232916 +60.103149 0.235198 +60.766426 0.2152 +70.063713 0.254712 +71.530243 0.217839 +75.814812 0.278567 +92.048607 0.218119 +93.358025 0.259222 +101.891434 0.242891 +108.006775 0.220618 +128.125854 0.279048 +142.479187 0.270856 +146.060272 0.297655 +187.78299 0.371534 +188.069931 100 +188.455154 0.315648 +202.514496 0.210186 +212.260406 0.233009 +224.354279 0.218201 +224.377258 0.223789 + +# SampleName = Rifampicin +# InChI = InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 +# InChIKey = FZYOVNIOYYPUPY-GHGVGPBWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010704000033001648 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.41241 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010110001000000001001001001101110010110011011111111110011000011110111111111101111010100111111111111111111111111111111000000000000000000000000000 +230.595947 0.51687 +248.3797 0.470398 +248.516312 0.457407 +263.356232 0.412686 +293.739532 0.49657 +303.958344 0.5301 +313.19574 0.495867 +325.04483 0.876306 +331.194855 0.445708 +407.085144 0.539942 +413.341187 0.445545 +439.118347 0.729605 +500.176056 0.443965 +507.189362 0.993211 +539.213806 100 +540.603027 0.546977 +598.684143 0.451009 +675.918396 0.497045 +751.208984 0.552557 +845.066223 0.489046 + +# SampleName = NARCOTINE +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +# InChIKey = AKNNEGZIBPJZJG-MSOLQXFVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.001924000002873072 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.15473 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +119.695801 0.074702 +129.432587 0.086257 +133.01947 0.072647 +179.070236 0.783464 +191.065384 0.080034 +204.064926 0.112785 +205.073669 6.125814 +206.082169 0.345582 +218.08165 0.124774 +220.096893 100 +220.457047 0.377614 +220.699081 0.085854 +221.102051 0.113747 +236.093216 0.097323 +248.092194 0.853674 +257.091888 0.093303 +261.195129 0.07396 +288.909729 0.069281 +308.105591 0.112321 +324.098846 0.976024 +334.080261 0.106292 +335.092712 0.301905 +339.121735 0.187578 +350.079681 0.559452 +352.097595 0.738793 +353.102203 5.999878 +355.117554 0.356378 +365.102051 5.71769 +366.096893 0.117805 +367.126831 0.09472 +368.148865 0.088258 +371.110992 0.173108 +378.132751 0.732959 +381.120636 1.479792 +383.113098 0.610446 +396.143738 4.845436 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00596000006680697 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.05502 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +75.16407 0.0957 +84.387077 0.09523 +85.816673 0.083657 +97.108566 0.086911 +103.054893 0.182042 +105.03299 0.576032 +107.049049 0.199847 +111.007195 1.1101 +121.02803 4.556828 +127.038345 0.192867 +129.069397 0.405055 +133.028015 3.529666 +134.910172 0.089178 +135.043152 0.205854 +137.023041 1.690003 +141.069672 0.32653 +145.064407 1.803717 +147.043777 1.903548 +147.16539 0.079193 +153.017853 9.111898 +157.064484 1.900451 +161.023239 0.234908 +164.857788 0.123048 +165.017899 16.461155 +165.260071 0.094477 +166.023865 0.128199 +169.064468 0.948764 +171.043701 1.220785 +173.022583 0.130703 +175.038696 0.671313 +177.054153 0.197519 +183.028275 0.377931 +185.059296 2.801157 +189.054199 0.934265 +194.020813 0.174573 +197.059509 3.301367 +199.038727 0.71718 +201.054703 0.208602 +203.033539 0.996937 +213.054321 17.267815 +217.048813 0.210099 +220.625671 0.110458 +223.040909 0.107913 +223.908463 0.082893 +225.054062 0.400424 +229.049881 0.160038 +231.065018 5.150592 +240.526062 0.096939 +241.049194 17.531694 +241.471512 0.095828 +243.065063 1.036307 +244.177734 0.108838 +245.043564 0.601873 +258.052002 8.023689 +259.059875 3.286872 +269.044434 3.474085 +286.37384 0.118757 +286.504028 0.57198 +286.697906 0.212666 +286.842499 0.651633 +287.054688 100 +287.265503 0.386249 +287.41571 0.198282 +287.608673 0.356847 +288.05777 20.228164 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006376000015961836 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.09716 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +60.608627 0.262886 +64.07238 0.307388 +66.650719 0.27633 +68.05056 0.298177 +77.672295 0.252535 +78.10321 0.247429 +84.360321 0.26166 +86.598152 0.314441 +92.6576 0.273672 +99.591682 0.280037 +103.791397 0.265767 +116.472908 0.298852 +124.138924 0.273979 +125.440475 0.320149 +130.514816 0.280159 +133.602005 0.263613 +151.519394 0.29479 +178.142166 0.264225 +187.784393 0.477755 +188.069962 100 +192.566833 0.277595 +197.775787 0.337507 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008296000032714801 +# MSLevel = MS2 +# IonizedPrecursorMass = 581.18649 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +220.56572 43.46264 +233.176331 37.920884 +244.776154 49.307924 +250.751099 42.817143 +270.767761 57.841639 +325.374023 38.669164 +326.04306 50.721624 +345.172546 38.073933 +417.115479 100 +429.317261 41.387433 +435.115417 90.833272 +458.808136 50.102671 +463.681305 45.387125 +559.38147 39.548077 +578.383911 51.185511 +584.363586 45.156717 + +# SampleName = Rifampicin +# InChI = InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 +# InChIKey = FZYOVNIOYYPUPY-GHGVGPBWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010704000033001648 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.41241 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010110001000000001001001001101110010110011011111111110011000011110111111111101111010100111111111111111111111111111111000000000000000000000000000 +232.786865 0.571856 +237.996948 0.609313 +288.58551 0.571739 +304.559937 0.638986 +325.046204 1.182269 +358.644684 0.653639 +365.341034 0.725127 +373.489502 0.721399 +413.13678 0.711804 +432.230286 0.640637 +439.115143 1.5199 +498.219238 0.597861 +539.213745 100 +555.468506 0.546859 + +# SampleName = Safranin +# InChI = InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1 +# InChIKey = WULISCVZERSMML-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.16097 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000010010000000001000110001100000000000010010001000000100000001110010000010101010000101100111100001010111101000000000000000000000000000 +101.390945 0.064547 +113.828857 0.05652 +115.695847 0.064831 +121.743111 0.077468 +126.799393 0.078072 +150.639572 0.078562 +168.158997 0.075172 +190.956741 0.074688 +197.096497 0.100999 +197.825226 0.078806 +203.914307 0.067714 +210.103592 0.300218 +212.118301 0.11292 +223.097733 0.194889 +237.11438 0.358764 +238.122131 1.987465 +239.125748 0.076888 +240.539841 0.067765 +248.032623 0.063735 +255.093124 0.132626 +257.097992 0.109023 +260.118317 0.101176 +269.11203 0.131182 +270.104492 0.091785 +271.112366 0.094785 +272.1185 0.34882 +273.126587 0.800537 +274.134613 0.402473 +279.094208 0.162852 +280.100891 0.331946 +281.112518 0.165813 +282.102051 0.190317 +283.112335 0.438391 +284.102264 0.386534 +286.13501 0.458348 +287.144684 0.220443 +288.150574 0.929243 +291.451263 0.085433 +296.119263 0.186773 +297.127411 1.523575 +298.135773 2.171453 +299.129944 6.129521 +300.137207 3.352437 +301.140808 0.323743 +310.454376 0.063085 +314.15744 0.105436 +314.522217 0.569302 +314.753967 0.227083 +315.16153 100 +316.163696 78.703566 +316.409668 0.375472 +316.807068 0.299467 +317.166901 6.113373 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008296000032714801 +# MSLevel = MS2 +# IonizedPrecursorMass = 581.18649 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +163.060654 48.960622 +165.33139 57.049746 +165.46817 59.10284 +167.951996 60.027181 +177.16452 61.737848 +187.547134 64.143702 +194.291077 50.878152 +201.008636 73.132801 +202.27858 57.305563 +202.663315 62.0956 +213.501892 59.763076 +216.50946 57.792023 +234.562653 58.410916 +246.768616 53.851993 +254.986313 53.961176 +262.353485 61.051045 +268.620636 50.175645 +358.982117 63.68209 +386.233917 55.558713 +417.116547 100 +435.125397 72.551778 +510.925507 56.040778 +564.344788 61.541674 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.117615 1.118671 +477.934601 0.709665 +478.086975 100 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008296000032714801 +# MSLevel = MS2 +# IonizedPrecursorMass = 581.18649 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +210.184891 74.361649 +223.366226 70.870916 +248.748505 76.12383 +250.637466 81.118047 +369.012665 71.911232 +392.467316 100 +486.500214 75.524089 +566.483582 78.174436 + +# SampleName = Safranin +# InChI = InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1 +# InChIKey = WULISCVZERSMML-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.16097 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000010010000000001000110001100000000000010010001000000100000001110010000010101010000101100111100001010111101000000000000000000000000000 +89.732895 0.659498 +94.480751 0.667943 +120.440704 0.705654 +121.028473 0.599931 +145.419327 0.576037 +145.677475 0.713913 +151.552063 0.774689 +155.682281 0.694998 +196.086319 0.742694 +197.095123 4.826654 +197.52626 0.641781 +208.101349 1.149791 +210.102676 5.870412 +211.110535 1.482195 +212.118408 4.118915 +222.111038 1.0296 +223.099091 3.649432 +237.113739 5.028119 +238.121628 60.445851 +239.125412 9.511062 +248.116989 1.183878 +256.099762 1.541248 +258.749847 0.648121 +259.110352 1.516619 +260.118134 1.037671 +261.12561 1.352204 +271.12735 1.183416 +272.116364 1.755591 +273.125946 10.905272 +274.133636 8.608981 +275.140717 0.966129 +279.096161 1.162919 +280.100006 3.795752 +281.107666 3.483362 +283.11026 8.322504 +284.120331 7.09479 +285.110748 2.675857 +286.134613 4.726879 +287.141602 4.487539 +288.149872 24.477861 +289.153412 5.352945 +294.716583 0.64126 +296.11969 0.933587 +297.126495 20.701907 +298.134216 53.410998 +299.129181 100 +300.135712 84.574354 +301.140106 16.59089 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +291.630463 3.019839 +299.145447 5.883538 +414.09436 4.830672 +478.087341 100 + +# SampleName = Rifampicin +# InChI = InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 +# InChIKey = FZYOVNIOYYPUPY-GHGVGPBWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010704000033001648 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.41241 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010110001000000001001001001101110010110011011111111110011000011110111111111101111010100111111111111111111111111111111000000000000000000000000000 +246.998001 0.492219 +247.500244 0.551237 +325.044006 0.941961 +384.16098 0.649398 +439.111816 0.960278 +505.557648 0.473239 +507.194489 0.710853 +539.213867 100 +839.10907 0.471572 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.138062 1.530608 +478.086578 100 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.120148 2.912441 +478.086426 100 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.133942 7.367175 +414.089264 14.074196 +478.08725 100 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +252.036896 0.642844 +259.013489 0.654356 +274.989563 0.570078 +290.985291 1.034523 +291.605316 0.421098 +299.104401 0.793394 +414.089447 26.071582 +463.065125 2.408562 +477.639771 0.426403 +477.934387 0.566112 +478.087494 100 +478.235809 0.511852 +478.545349 0.489245 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.136078 13.687899 +478.087219 100 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +220.06459 9.647473 +252.036987 9.940245 +259.012207 8.404485 +274.989594 6.896317 +299.009125 5.207299 +414.089569 100 +463.064087 27.748605 +478.08725 58.781076 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +135.971115 77.083576 +138.970444 23.088304 +168.950668 21.717034 +172.080139 41.472395 +178.017975 9.897623 +188.076126 7.801851 +192.03331 83.574342 +220.064758 98.174929 +221.063797 18.602007 +236.077698 18.836528 +241.002167 10.562374 +252.036896 96.061097 +253.038864 7.905606 +259.012939 100 +274.98996 73.621394 +285.029663 8.163843 +291.616852 9.652908 +299.033722 15.397995 +372.041382 8.747382 +414.089661 60.638182 +415.093109 11.215234 +463.063965 69.5265 +464.068329 12.349088 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.991417 8.974305 +79.957733 4.999416 +95.95253 41.573053 +96.960312 100 +128.932205 2.388729 +220.065399 5.828281 +252.03804 5.221559 +259.014038 3.472759 +274.990234 3.402771 +299.008789 4.206016 +414.090088 37.89457 +463.065704 3.431886 +478.088623 15.918497 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +135.971039 6.782045 +168.950897 2.92435 +172.080322 5.248453 +192.033188 7.607877 +220.064682 24.209366 +221.065369 2.878611 +227.024292 2.292021 +236.07811 6.793263 +252.037186 24.901431 +259.012848 21.252557 +274.989624 17.543095 +285.028076 3.826136 +299.035645 3.453879 +372.040527 1.900705 +414.089508 100 +415.09256 13.055294 +463.064056 53.36789 +464.066498 7.129521 +478.087158 20.678727 +479.092041 2.815621 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +135.971237 17.461592 +138.970764 4.816351 +163.061188 2.32395 +168.950851 7.271579 +172.08046 10.514369 +192.033493 21.542639 +220.064728 47.47784 +221.031769 2.738927 +221.065552 5.35313 +227.024033 2.493438 +236.078247 13.347459 +241.00206 2.580016 +252.037308 46.534286 +253.041763 3.948557 +259.013092 40.286088 +260.015472 2.845322 +274.989838 33.101093 +285.02948 6.504286 +299.037354 4.190866 +358.026886 3.758534 +372.041809 5.035826 +414.09021 100 +415.092773 17.442448 +463.06427 64.204106 +464.068024 12.151709 +478.087738 11.825122 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.016388 16.256188 +414.088776 61.792826 +463.062653 11.130762 +478.086548 100 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +220.063477 55.36879 +252.037598 57.927186 +291.60907 49.492569 +299.033112 100 +414.090698 67.301522 +463.062286 61.336615 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +220.064331 13.870788 +252.036835 14.729699 +259.012665 11.175664 +274.989685 11.512665 +291.591827 4.595565 +299.020874 7.308016 +414.089111 100 +463.063538 46.687816 +478.086884 38.190323 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 7.879999941451388E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08117 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +136.075699 7.090852 +147.04393 0.484259 +165.054703 43.053451 +182.04747 0.542523 +182.081482 100 +299.252136 0.55296 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4838.455227999986 +# MSLevel = MS2 +# IonizedPrecursorMass = 357 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +95.275841 5.516018 +99.777016 7.091469 +99.934853 5.917708 +101.113777 4.967264 +101.301834 5.351935 +102.819466 5.387796 +104.894684 5.261442 +106.159904 5.782901 +108.571312 5.617621 +109.022072 5.877557 +109.712006 16.231968 +110.107323 5.279309 +111.347397 5.0437 +113.560722 5.302669 +114.148544 4.84225 +114.355225 6.072756 +116.12323 5.113603 +118.230103 5.510073 +118.40461 6.14438 +120.145958 5.189943 +121.32045 5.259485 +123.407318 5.705406 +127.018555 4.681791 +127.306404 4.937196 +130.535126 5.562566 +130.630798 4.983726 +131.193954 4.945787 +131.324432 5.744084 +134.737106 5.685301 +135.703598 4.942218 +135.756699 7.327731 +135.928833 5.390208 +136.515945 5.538128 +137.665436 5.224669 +142.36525 5.818463 +147.977402 5.731933 +148.362289 5.656816 +152.634064 5.52918 +154.552872 5.248241 +162.649399 5.609578 +162.737625 5.0219 +164.294937 5.69059 +169.986038 5.780519 +172.595871 5.622149 +173.07814 12.89798 +179.113861 5.298543 +180.813034 5.866251 +186.285202 6.199043 +188.069244 9.197787 +188.077103 9.727323 +193.396317 7.122578 +198.649719 5.266001 +208.042831 5.388206 +209.067352 6.467025 +213.16098 5.470759 +214.659317 6.613841 +216.454544 5.22547 +217.893234 6.107438 +220.947952 7.94612 +221.14502 6.552743 +225.150482 17.886158 +227.969421 5.966508 +228.906525 5.673369 +229.404099 5.286865 +241.632614 6.190251 +245.078339 9.339609 +254.264389 5.878974 +256.507568 5.614813 +260.584961 5.174954 +265.140747 20.029096 +266.166321 5.407773 +268.995148 10.732726 +269.172028 32.434814 +270.773285 4.912123 +275.661163 5.447427 +284.874817 9.304591 +288.935364 37.034615 +291.555176 8.86425 +291.564606 8.188027 +291.576691 21.323851 +291.583252 22.797715 +297.150574 36.41542 +299.079102 20.844061 +299.091766 7.063825 +299.118408 12.567218 +299.124603 29.930279 +299.133423 85.496795 +299.147095 16.933774 +299.170654 6.428096 +299.195374 13.689488 +306.990326 5.179151 +317.772858 7.125054 +320.211548 5.538138 +321.150452 48.43541 +323.166382 27.334055 +325.161835 9.19907 +325.182526 7.254578 +325.197876 12.203225 +325.550262 6.187623 +327.198364 6.499612 +346.342529 5.974705 +347.171326 5.159835 +357.144714 6.899637 +357.242981 40.965887 +357.26062 100 +357.288483 7.87516 +357.310455 10.961757 +381.099915 6.611475 +383.715515 5.452579 +390.077606 5.822727 +415.210876 5.426899 + +# SampleName = Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1 +# InChIKey = QPUCGPFRKWVURQ-LEJLMRBJSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1257 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010011000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +55.979626 0.983034 +60.198124 0.976928 +66.79393 1.045682 +69.919418 0.993362 +71.530602 1.175466 +74.788437 2.416373 +75.074387 1.105357 +79.425537 1.01238 +81.048698 1.086383 +98.837044 1.084451 +101.811272 0.945919 +104.481377 1.339122 +110.905472 1.23692 +111.034737 1.048379 +122.356224 1.30961 +133.4814 1.223201 +135.547424 1.13435 +157.656616 1.480371 +157.851715 1.176676 +160.491638 1.039228 +187.642517 1.126074 +188.471451 1.034121 +216.283691 1.138338 +246.132492 1.014647 +265.346527 1.183046 +288.297668 1.154811 +291.602051 2.715523 +295.536804 1.071935 +299.153412 5.19718 +305.725281 1.31009 +324.584808 1.110574 +345.03186 1.207852 +348.628998 1.004575 +429.131805 1.335981 +431.396851 1.13561 +454.480804 1.209743 +542.606201 1.214116 +658.085449 1.37655 +861.833313 1.448939 +932.794861 1.119298 +1058.956787 1.251006 +1083.706055 1.074884 +1153.681396 1.092179 +1257.353516 100 +1258.357788 62.922346 + +# SampleName = trans-Zeatin riboside-O-glucoside +# InChI = InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1 +# InChIKey = MVMBTNNVZQRZQT-HWVHKTANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011807999953816761 +# MSLevel = MS2 +# IonizedPrecursorMass = 514.21438 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001111011101011101011110111110101111011111111111000000000000000000000000000 +185.08165 0.300403 +188.063156 0.350924 +202.108093 2.685461 +220.118622 10.551791 +291.600128 0.859425 +299.117218 0.437069 +299.133026 2.402711 +299.149658 0.489926 +352.160339 3.881883 +382.11676 0.308046 +382.170685 100 +382.189026 0.468411 +382.278015 0.396996 +513.410889 0.573881 +514.212219 60.807824 +514.357666 0.319681 +514.414124 1.808405 + +# SampleName = trans-Zeatin riboside-O-glucoside +# InChI = InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1 +# InChIKey = MVMBTNNVZQRZQT-HWVHKTANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011807999953816761 +# MSLevel = MS2 +# IonizedPrecursorMass = 514.21438 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001111011101011101011110111110101111011111111111000000000000000000000000000 +188.079132 0.706578 +202.107941 0.43371 +220.119064 9.625947 +274.551819 0.336301 +291.565613 0.397291 +291.579712 1.33013 +299.107513 3.254673 +299.122559 0.791561 +299.130646 0.398552 +299.137024 0.302256 +352.161316 1.65713 +382.171356 100 +397.27002 0.393373 +455.313416 0.400186 +495.343079 1.381326 +496.346924 0.410026 +513.411621 2.175338 +536.799011 0.367949 + +# SampleName = Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1 +# InChIKey = QPUCGPFRKWVURQ-LEJLMRBJSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1257 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010011000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +74.789062 0.141485 +119.048645 0.124233 +137.024185 0.146085 +147.044281 1.831097 +148.047516 0.12948 +175.039139 0.651788 +188.103958 0.13308 +188.465179 0.109888 +207.065613 2.026549 +208.068268 0.196469 +213.054031 0.114643 +261.076874 0.23363 +286.850372 0.250628 +286.972687 0.325322 +286.996613 0.484096 +287.055695 100 +287.100983 0.444067 +287.126617 0.613433 +287.169067 0.164318 +287.269562 0.360139 +288.058899 14.207346 +289.060516 1.112213 +291.615906 0.202371 +299.155396 0.385594 +321.0979 0.147979 +329.062775 0.119957 +464.212646 0.124618 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 7.879999941451388E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08117 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +95.049133 1.345251 +119.049049 12.65589 +123.043983 22.152095 +136.075714 100 +147.043945 17.62828 +165.054703 40.156062 +182.080948 3.84845 +299.247498 2.482581 + +# SampleName = Sorbitol +# InChI = InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 +# InChIKey = FBPFZTCFMRRESA-JGWLITMVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005832000027794493 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.08632 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001000011000001110000010000011010101000010000000000000000000000000000 +69.033302 3.540873 +81.033066 0.413536 +83.049011 3.895781 +85.02829 1.523955 +87.043953 0.831366 +91.03894 0.728413 +99.043884 1.969915 +101.059242 0.645094 +103.038994 0.572767 +111.043831 12.518921 +117.054611 0.431998 +129.054321 48.854747 +147.064865 92.96813 +165.075226 100 +183.086014 27.90498 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 7.879999941451388E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08117 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +91.054169 1.629488 +95.049149 2.360071 +119.04911 15.831835 +123.044037 24.006146 +136.075745 100 +147.043961 14.395831 +165.054749 22.743732 +182.081268 1.524965 +299.253418 3.524972 +299.267609 1.974172 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003964000001133172 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.11929 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +135.992218 0.345215 +136.038223 0.547385 +136.053207 0.487749 +136.055115 0.350775 +136.056808 0.300946 +136.06131 100 +136.065109 0.427624 +136.068314 0.430178 +136.070435 0.40244 +136.084183 0.556456 +136.130371 0.410952 +148.061356 2.708832 +164.09256 0.612933 +175.097412 0.376442 +185.081818 7.485536 +192.123947 39.349416 +202.10817 27.306717 +220.118622 30.703012 +220.15477 9.120267 + +# SampleName = MANNITOL +# InChI = InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 +# InChIKey = FBPFZTCFMRRESA-KVTDHHQDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005832000027794493 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.08632 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001000011000001110000010000011010101000010000000000000000000000000000 +50.774963 0.797354 +52.647579 0.783888 +59.483627 0.776607 +59.843544 0.840579 +66.896797 0.802232 +67.28286 0.77256 +67.931259 0.816116 +69.033195 14.147942 +72.091232 0.924501 +74.1633 0.819871 +81.033165 0.953794 +83.048805 9.255656 +85.028275 5.595133 +87.04393 3.217091 +99.043701 9.776263 +102.862816 0.838834 +103.038513 2.495049 +111.043724 20.479186 +117.054459 2.053072 +121.531738 1.036374 +129.054199 37.724989 +134.845123 0.85663 +147.064819 100 +147.806885 0.767722 +150.421661 1.013694 +161.940842 0.856038 +162.581711 1.002323 +165.075256 47.632681 +168.398193 0.998275 +183.086304 11.117308 +195.512375 0.958288 +206.401428 0.840274 +284.134857 1.026446 + +# SampleName = N6-Isopentenyladenine-9-glucoside +# InChI = InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = XEHLLUQVSRLWMH-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.1948360000124 +# MSLevel = MS2 +# IonizedPrecursorMass = 366 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111110111111011111111111000000000000000000000000000 +136.061447 18.451848 +148.061417 7.398054 +204.082092 0.43709 +204.115158 0.635136 +204.123962 100 +204.1306 0.706327 +204.134476 0.478585 +204.166595 0.475095 +262.213623 0.364711 +298.114197 1.38627 +299.108887 0.586343 +299.11615 0.795052 +310.114319 1.384551 +366.155243 0.564312 +366.176208 87.737279 +366.191895 0.554286 +366.213257 0.420185 +366.22171 0.359319 +366.277405 2.597981 +366.29718 2.221209 + +# SampleName = trans-Zeatin-9-glucoside +# InChI = InChI=1/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1/f/h17H +# InChIKey = VYRAJOITMBSQSE-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010544000019763189 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.17212 +# NumPeaks = 59 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111110101111011111111111000000000000000000000000000 +107.2854 0.463723 +107.944511 0.458297 +109.713394 1.413832 +113.499489 0.459615 +120.663925 0.496685 +125.062767 0.554152 +125.571404 0.467431 +127.108353 0.5176 +130.461334 0.48067 +132.124298 0.525716 +136.061325 8.353109 +146.753281 0.508879 +148.061172 0.804446 +156.624146 0.555955 +158.64505 0.422301 +178.280807 0.721756 +179.122452 0.476334 +179.79361 0.503365 +182.607147 0.653942 +182.624161 0.486573 +185.081772 1.495794 +188.01088 1.303712 +188.206726 0.459142 +195.420319 0.507443 +199.929153 0.566333 +202.108322 7.038163 +220.112 1.758395 +220.11882 100 +220.166534 0.553764 +224.89743 0.499102 +226.49736 0.538259 +238.299072 0.538063 +245.850327 0.551631 +259.915802 0.503346 +261.299255 0.417332 +268.277893 0.45313 +291.574432 0.663448 +291.581238 1.516771 +291.592865 1.13612 +291.606659 0.512328 +291.619232 0.627037 +299.079224 6.580906 +299.108337 0.551375 +299.962036 0.496792 +309.217194 0.513466 +312.612823 0.592754 +330.187561 0.46376 +333.365601 0.565575 +350.749634 0.523907 +365.871704 0.456577 +375.005646 0.504003 +377.133759 0.583917 +377.256897 0.503092 +380.125458 3.335523 +382.141327 5.814689 +385.194183 0.491465 +387.332245 0.603476 +418.116455 0.543176 +443.211151 0.528891 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 7.879999941451388E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08117 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +119.04921 0.59896 +123.043983 0.444884 +136.075714 22.485091 +147.043808 1.387457 +165.041275 0.451566 +165.046112 0.549543 +165.047852 0.478526 +165.049118 0.465253 +165.054688 100 +165.060822 0.440658 +165.062057 0.579067 +165.064987 0.569208 +165.066895 0.484316 +182.081253 4.221862 +299.255096 0.679487 +299.261871 0.785233 + +# SampleName = Isopentenyl-Adenine-7-glucoside +# InChI = InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19) +# InChIKey = ORUWKZNXHJIZKV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -177.1948360000124 +# MSLevel = MS2 +# IonizedPrecursorMass = 366 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111110111111011111111111000000000000000000000000000 +109.712242 0.34753 +136.061401 17.092278 +148.061356 1.786055 +184.074677 0.36503 +188.076141 0.588087 +203.052292 0.437283 +204.08136 0.374121 +204.117905 0.538191 +204.123978 100 +204.16571 0.451192 +204.250946 0.330267 +262.213684 2.019764 +291.546661 0.629656 +298.113739 0.336377 +299.079407 2.179993 +299.094696 0.332565 +307.271362 1.466881 +366.176666 2.489622 +366.277832 3.964561 +366.297607 1.890224 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +450.056824 100 +450.17865 0.622605 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 7.879999941451388E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08117 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +123.044083 0.559174 +136.075699 22.480785 +147.043915 1.536205 +165.046082 0.58589 +165.054657 100 +165.061966 0.548368 +165.063751 0.461391 +165.065277 0.459738 +182.081268 4.230729 +299.244141 0.894742 +299.251648 0.59742 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +299.134125 1.136812 +450.05658 100 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +144.048767 1.386008 +176.038696 1.20785 +192.033218 39.429053 +193.037186 2.26053 +195.032639 1.191311 +208.047089 3.685729 +227.02301 1.461923 +256.99823 2.448316 +259.012756 10.395813 +272.026825 0.970119 +274.989777 7.772569 +290.98465 1.624239 +299.014648 1.049166 +370.101227 1.043521 +386.058258 100 +387.06134 16.038674 +388.052979 1.707978 +435.033081 29.757287 +436.035889 4.960618 +450.056458 62.854079 +451.059265 11.415742 +452.053528 1.778684 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +299.136444 1.849678 +386.058655 6.224951 +450.055634 100 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +449.917084 0.720143 +450.056488 100 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +128.932434 1.355023 +144.048889 2.067162 +165.022949 1.64907 +176.038651 1.661955 +192.033157 64.664293 +193.037125 3.952197 +195.033218 1.307824 +208.047058 5.50027 +227.023315 1.720557 +256.998383 4.299988 +259.013062 15.37336 +274.98996 11.728098 +290.984833 1.4369 +299.021942 1.329282 +344.010986 1.494086 +386.058716 100 +387.06189 14.726638 +388.054901 2.419919 +435.033386 40.333947 +436.036133 6.351433 +437.028473 1.353051 +450.056702 37.767237 +451.05954 7.063505 +452.055664 1.465414 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +192.033066 100 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +192.033646 21.900188 +386.058044 95.500226 +435.032379 20.997558 +450.056641 100 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +192.03334 100 +193.03685 4.71045 +208.047165 6.47294 +256.998108 4.514495 +259.013153 21.751691 +274.990204 17.049637 +299.015076 4.151431 +386.058746 60.164969 +387.063141 5.755417 +435.033691 35.906772 +436.033264 3.789195 +450.057037 9.940564 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 7.879999941451388E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08117 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +74.810272 2.368675 +119.049118 10.826173 +123.044052 17.779209 +136.075714 89.84838 +147.043991 17.358894 +165.054733 100 +182.081375 34.297102 +299.240143 3.973954 +299.250153 2.360135 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +192.033478 9.381959 +386.058716 56.033208 +435.033936 8.185107 +450.056885 100 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +192.033371 100 +259.012695 19.403103 +274.990082 15.860534 +299.012268 10.478037 +386.058197 35.638526 +435.033813 28.867555 + +# SampleName = N-6-(delta-2-Isopentenyl)adenosinehemihydrate +# InChI = InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = USVMJSALORZVDV-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5833.3698480000185 +# MSLevel = MS2 +# IonizedPrecursorMass = 342 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111010111111011111111111000000000000000000000000000 +137.067688 10.846583 +148.061432 1.995656 +210.154846 0.440847 +210.161331 100 +210.206009 0.317907 +324.193329 0.333247 +342.203033 54.155662 +342.268188 2.982553 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +116.070534 65.64603 +130.097473 40.665152 +157.108322 84.324463 +158.092346 100 +175.118927 11.159163 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 7.879999941451388E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08117 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +91.05423 1.990029 +95.049042 2.616643 +119.049049 20.250567 +123.044006 36.02204 +136.075684 100 +147.043869 13.007308 +165.054657 13.076412 +299.243378 2.608685 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005227999963608454 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.16155 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +109.71225 0.305395 +136.061401 1.533956 +185.081696 0.498531 +188.070374 0.36338 +202.108337 0.964112 +220.070816 0.437249 +220.108902 0.40198 +220.118668 100 +220.126389 0.594108 +220.165878 0.429259 +291.59967 0.402499 +291.60965 0.401458 +292.199646 0.521958 +299.106689 0.479447 +299.120941 1.747861 +299.132538 0.411654 +351.187286 1.114149 +351.213074 0.301814 +351.25 1.866766 +351.286011 0.330518 +351.30722 1.049413 +351.984467 0.353188 +352.160767 37.204337 +352.189911 0.654992 +352.21106 0.53061 +352.214264 0.532898 +352.231537 1.828149 +352.252533 4.019262 +352.282379 1.449632 +352.317902 0.604817 + +# SampleName = L-alpha-Phosphatidylethanolamine (Soy) +# InChI = InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1 +# InChIKey = HBZNVZIRJWODIB-DIPNUNPCSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -7.928957999979502 +# MSLevel = MS2 +# IonizedPrecursorMass = 714.5 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000000001001000100000101000011100010001101010101101101110100011101011111000101110000011110111111111110010000000000000000000000000000 +255.218811 0.442714 +255.223846 0.705369 +255.233032 45.026544 +277.217468 4.101585 +278.220764 1.106096 +279.031036 0.429055 +279.165497 0.544495 +279.216461 0.846864 +279.222809 1.62795 +279.233063 100 +279.242096 2.498273 +279.246918 1.174187 +279.301392 0.707012 +280.237427 0.410373 +431.220245 0.485794 +434.267212 0.952375 +438.766144 0.624842 +452.278503 7.347524 +476.278931 0.553396 +594.16156 0.444418 +714.507629 10.161214 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +116.070549 10.258615 +130.097488 6.042054 +157.108353 15.572693 +158.092346 16.283961 +175.119064 100 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +60.055737 7.269093 +70.065147 100 +112.086792 6.650963 +116.070496 81.537909 +130.097504 55.810346 +158.092377 10.888355 +175.119019 18.23188 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +116.070488 67.905746 +130.097488 41.2516 +157.108322 82.567442 +158.092285 100 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +116.070541 63.327583 +130.097488 35.069582 +157.108322 78.530081 +158.092346 100 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +116.070564 0.455643 +157.108475 1.776502 +158.092453 0.969963 +175.104523 0.468989 +175.108627 0.474526 +175.109909 0.569328 +175.112823 0.556147 +175.119217 100 +175.127243 0.60267 +175.129257 0.482487 +175.130829 0.43753 +175.132492 0.485665 +175.13588 0.437062 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +116.070503 64.882282 +130.097488 33.775692 +157.108322 83.8984 +158.092316 100 +175.118988 9.599965 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +70.06517 100 +116.070511 18.664179 +130.097519 19.563229 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +120.072227 0.496035 +120.073204 0.54571 +120.074181 0.545519 +120.075188 0.639947 +120.076218 0.756386 +120.078323 0.641079 +120.080719 100 +120.08316 0.879697 +120.084068 0.875637 +120.085091 0.637984 +120.086105 0.630816 +120.087128 0.60755 +120.088104 0.519001 +120.089119 0.482498 +120.090073 0.433901 +131.04921 1.50532 +147.043991 1.240899 +148.047241 0.434912 +149.059647 2.062134 +166.086349 29.712848 +299.251678 0.46941 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +70.065178 100 +116.070435 10.162849 +130.097427 11.409782 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +70.06514 100 +116.070488 31.986594 +130.097458 30.552531 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +116.070595 5.868435 +130.09758 3.873464 +157.108444 9.24537 +158.092438 9.558238 +175.111206 0.767266 +175.119156 100 +175.128662 0.746541 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +116.070518 29.248531 +175.119049 100 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +70.06517 100 +116.070534 51.232309 +130.097504 43.246294 +175.119019 6.146128 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +175.118973 100 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008312000005616937 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.11896 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +60.055763 6.51981 +70.06517 86.016686 +112.0868 7.577131 +116.070511 100 +130.097549 61.567244 +158.092377 20.978033 +175.11908 48.761397 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +120.070244 0.419275 +120.07122 0.448142 +120.072182 0.413423 +120.073219 0.552365 +120.074188 0.546436 +120.075218 0.746927 +120.076157 0.495137 +120.077209 0.934811 +120.080688 100 +120.083084 0.427568 +120.084068 0.404322 +120.085152 0.884484 +120.086082 0.597668 +120.087105 0.552722 +120.088135 0.557796 +120.089104 0.546967 +120.090088 0.412538 +131.049164 1.765805 +147.043961 0.716474 +148.047394 0.541119 +149.05954 1.90871 +166.086395 0.703068 + +# SampleName = D-(+)-Mannose +# InChI = InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 +# InChIKey = WQZGKKKJIJFFOK-QTVWNMPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0058960000330898765 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07067 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000000001001100011000011110010010001011010101000111000000000000000000000000000 +51.221706 2.012215 +51.396645 2.142393 +53.316387 2.42214 +55.547714 2.279221 +58.081783 1.997002 +58.449509 1.865221 +58.928089 1.870056 +63.211128 1.758656 +70.481194 2.04612 +85.028221 16.224435 +90.586609 2.229304 +91.326172 2.223002 +97.028221 4.648245 +99.043335 2.814739 +99.681633 1.945907 +106.674271 2.512824 +107.085617 8.686941 +109.10186 2.292748 +109.707436 2.418286 +111.044212 4.596577 +121.101089 9.066641 +123.041138 6.574127 +125.059418 5.415547 +127.038879 33.059023 +128.041489 5.564338 +131.641891 2.714758 +135.116516 29.450003 +137.059891 3.370333 +139.075317 8.647868 +144.065277 12.749197 +145.049454 74.403037 +146.053009 9.411832 +149.023117 31.326538 +153.054581 19.723909 +158.340454 2.159366 +162.076004 94.005239 +163.039001 64.799234 +164.063004 2.781991 +180.101883 16.472904 +181.049332 100 +186.169128 2.607437 +205.427002 2.084633 +226.161499 2.345822 +241.951538 2.196194 +257.742157 2.088503 +286.238312 2.28626 + +# SampleName = Isopentenyladenine +# InChI = InChI=1/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)/f/h11-12H +# InChIKey = HYVABZIGRDEKCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008583999999700609 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.12438 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010001000000000010000000011110110110000000100001011110001000000100010001110010000010101011000101000111101011010111101000000000000000000000000000 +135.992279 0.384267 +136.038406 0.538456 +136.055466 0.362732 +136.057632 0.910797 +136.06131 100 +136.065903 0.495668 +136.068237 0.323332 +136.084473 0.614018 +136.130356 0.399423 +148.035065 0.378796 +148.0569 0.707849 +148.061035 74.186379 +148.064133 1.073531 +148.06636 0.345492 +148.087402 0.428819 +204.117004 0.476098 +204.123657 62.998392 +204.129074 0.615797 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +103.054253 2.130557 +107.049118 0.758463 +120.075272 0.631017 +120.077232 0.760975 +120.080803 100 +120.08522 0.799832 +123.043983 0.941705 +131.049225 1.580854 +166.086426 2.568163 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +120.080704 31.295487 +166.086273 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041435 9.826507 +127.047432 1.173866 +127.049759 1.116781 +127.05217 77.755757 +127.056122 1.210749 +128.036118 11.952034 +145.056946 1.482593 +145.062698 100 +145.067581 1.427273 +145.069504 0.759096 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +120.080772 34.608906 +166.086349 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041435 14.285686 +127.044083 0.597393 +127.04525 0.599919 +127.047485 1.364607 +127.052132 100 +127.056877 1.184039 +127.058044 0.797278 +127.061371 0.613973 +128.036102 17.597764 +145.062744 11.21991 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +120.07222 0.482323 +120.07325 0.580351 +120.075188 0.593797 +120.076202 0.739527 +120.07724 0.78854 +120.080742 100 +120.08416 0.553742 +120.085045 0.537952 +120.086174 0.790968 +120.087082 0.560201 +120.088097 0.478664 +120.090149 0.516199 +131.049179 1.372651 +147.043915 1.304915 +148.047485 0.472409 +149.059708 1.577211 +166.086395 23.847726 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +103.054123 1.711869 +120.077217 0.784741 +120.080727 100 +120.085182 0.817056 +123.043938 0.835084 +131.049088 2.126154 +166.086365 18.142803 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +103.054214 2.417994 +107.049011 0.879031 +120.075241 0.620372 +120.077225 0.778924 +120.080765 100 +120.085197 0.906455 +120.087158 0.631359 +123.044083 0.742409 +131.049194 1.273328 +166.086227 0.890982 + +# SampleName = Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) +# InChIKey = COLNVLDHVKWLRT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +103.054306 2.033779 +120.076256 0.753696 +120.080795 100 +123.044144 0.836829 +131.049225 2.051728 +166.086441 6.910721 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041443 12.967948 +127.04847 1.393059 +127.049622 2.173662 +127.052094 100 +127.056892 1.410788 +128.036087 15.346333 +145.062759 2.838496 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +127.052048 20.634399 +128.036011 4.655523 +145.062698 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041428 6.468657 +127.046547 0.44351 +127.047546 0.600729 +127.049698 0.836036 +127.052116 49.339316 +127.056885 0.680889 +128.036072 7.947515 +145.036972 0.405564 +145.052734 0.584472 +145.05542 0.95913 +145.057678 1.164693 +145.062622 100 +145.068298 1.406421 +145.071106 0.716194 +145.074997 0.421139 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +84.046074 5.632969 +109.041397 13.616217 +127.052109 61.943036 +128.036011 21.531768 +145.062698 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041405 7.789278 +127.052147 36.966647 +128.036118 10.660905 +145.062775 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041473 5.58954 +127.052094 28.332076 +128.036057 6.800169 +145.062683 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +84.046104 5.875343 +101.072594 4.65856 +109.041367 13.559596 +127.052055 73.57331 +128.036041 25.424439 +145.062653 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041405 14.368727 +127.042953 0.513507 +127.045151 0.850154 +127.046379 0.517937 +127.047478 0.657089 +127.052078 100 +127.056099 0.750131 +127.057137 0.534616 +127.058212 0.66887 +127.060234 0.596214 +128.036041 15.83641 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041428 9.283431 +127.052094 50.285522 +128.036057 13.654794 +145.062714 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041367 6.607005 +127.052109 38.088319 +128.036133 10.008534 +145.062759 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041496 13.416144 +127.044167 0.716008 +127.046349 1.073692 +127.048164 0.968403 +127.052193 100 +127.05703 1.226836 +127.059242 0.946346 +128.036179 16.669804 +145.062836 10.23793 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041428 2.825223 +127.052078 21.646207 +128.036133 4.20589 +145.062653 100 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041306 0.723999 +127.052155 11.740827 +128.036148 0.985098 +145.037643 0.730497 +145.052505 0.696769 +145.054092 0.752062 +145.056702 1.288802 +145.062607 100 +145.06601 1.743674 +145.06781 0.82443 +145.069733 0.929123 +145.088104 0.864711 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +109.041405 0.826582 +127.0522 9.532539 +128.036118 1.011357 +144.98671 0.634753 +145.037338 1.063766 +145.052673 0.63245 +145.059952 4.230018 +145.062714 100 +145.068085 1.166834 +145.088074 0.940619 +145.138657 0.682013 + +# SampleName = Glutamine +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +# InChIKey = ZDXPYRJPNDTMRX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.006180000013955578 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06186 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +101.072746 6.159465 +109.041428 17.221034 +127.052109 90.510041 +128.036118 37.600957 +145.062729 100 + +# SampleName = 3-(Methylsulfinyl)propylglucosinolate +# InChI = InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24u/m1/s1/f/h18H +# InChIKey = PHYYADMVYQURSX-GEINXPCQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.482872000054613 +# MSLevel = MS2 +# IonizedPrecursorMass = 422 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.991585 15.023749 +79.957993 7.789692 +95.952713 85.451111 +96.960495 100 +111.929779 2.588651 +135.971191 3.946301 +164.002655 3.375598 +180.016083 3.477969 +195.974731 16.253632 +259.014313 4.088281 +299.069977 3.501486 + +# SampleName = DErySphingosine +# InChI = InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 +# InChIKey = WWUZIQQURGPMPG-ZWKOTPCHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0045760000375594245 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.28971 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000100000101000011100010001000010001101101110100010001011010000001100000001100111011111110010000000000000000000000000000 +109.713989 0.672406 +265.25058 0.776915 +282.277252 100 +299.347931 2.346708 +300.287537 18.733406 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4880.713963999995 +# MSLevel = MS2 +# IonizedPrecursorMass = 225 +# NumPeaks = 88 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +61.023521 0.672366 +62.814709 0.680534 +63.309452 0.640866 +63.926964 0.620981 +66.672829 0.775118 +66.948601 0.573059 +67.215691 0.636525 +67.891708 0.6027 +68.972641 0.571341 +69.423943 0.674026 +69.628021 0.690458 +69.890488 0.706838 +70.051979 0.561832 +71.496735 0.625882 +74.773033 1.447389 +74.776794 2.714971 +74.778717 0.745185 +74.780411 0.885978 +75.793877 0.613425 +78.467361 0.56907 +79.24073 0.656456 +80.399193 0.614705 +81.362671 0.668516 +83.719589 0.708599 +84.4207 0.621987 +86.204964 0.619762 +90.020332 0.63395 +90.693298 0.757672 +103.720695 0.69374 +104.226997 0.593257 +105.10273 0.682022 +108.750496 0.622956 +109.712273 1.337157 +115.50782 0.847421 +116.422104 0.618635 +117.631432 0.610107 +118.514297 0.748539 +121.173737 0.680231 +127.045677 0.751765 +127.132614 0.845807 +130.09761 0.87284 +130.193832 0.670436 +130.319305 0.631432 +130.430283 0.626168 +131.395447 0.646954 +135.040268 0.633156 +136.061447 24.910137 +137.067703 100 +137.861771 0.741667 +139.759705 0.696693 +148.061417 14.125372 +153.000397 3.037459 +156.984512 0.960134 +160.313126 0.63679 +161.51973 1.082247 +166.919434 0.728388 +167.269516 0.668948 +171.319061 0.668947 +178.768097 0.614133 +179.986221 0.639121 +182.681808 0.609651 +182.914795 0.633147 +182.966568 0.888949 +183.091217 0.906712 +183.716003 0.799133 +188.070648 1.277044 +188.100571 4.986275 +189.106812 5.094461 +190.112717 0.862591 +191.657333 0.714481 +192.937225 0.657461 +193.08313 1.956958 +194.976715 10.78164 +197.027191 0.799952 +206.133392 1.965654 +207.098618 4.568618 +207.139771 62.486086 +209.028793 1.858743 +214.168854 0.607327 +221.79245 0.689568 +224.849274 0.645803 +225.1091 1.506109 +225.138519 0.814858 +225.15036 21.105098 +225.195679 1.569099 +228.180954 0.657845 +231.098694 0.773838 +236.640091 0.743108 + +# SampleName = 3-(Methylsulfinyl)propylglucosinolate +# InChI = InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24u/m1/s1/f/h18H +# InChIKey = PHYYADMVYQURSX-GEINXPCQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.482872000054613 +# MSLevel = MS2 +# IonizedPrecursorMass = 422 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.9916 9.887375 +79.958015 3.112713 +95.952766 36.496259 +96.960457 100 +96.968422 0.921808 +96.974297 1.11878 +128.932678 2.556691 +161.987122 1.201268 +164.002747 1.765286 +180.016312 4.115848 +195.0336 1.030439 +195.974838 9.999408 +227.023224 1.263383 +228.968063 1.591834 +259.013611 6.278508 +274.990601 2.946398 +290.984772 1.14704 +299.076416 1.112345 +342.069519 0.892287 +358.027924 36.611271 +359.030731 4.608188 +407.003204 4.201457 +422.026489 44.939222 +423.029175 6.959552 +424.022827 1.670585 + +# SampleName = trans-Zeatin-9-glucoside +# InChI = InChI=1/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1/f/h17H +# InChIKey = VYRAJOITMBSQSE-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4827.890544000013 +# MSLevel = MS2 +# IonizedPrecursorMass = 387 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111110101111011111111111000000000000000000000000000 +109.711845 0.481687 +136.061554 1.346073 +137.067764 6.130249 +148.061539 1.425228 +188.08046 0.528354 +188.100723 0.738389 +189.106903 1.028429 +207.139908 8.132661 +217.104889 0.301501 +225.101654 0.47629 +225.142548 1.137309 +225.150192 100 +225.156006 1.491391 +225.160019 0.476642 +283.263397 0.3061 +291.579926 0.401074 +291.590576 0.950857 +297.278595 4.977937 +299.111206 2.30112 +299.121704 0.475086 +299.12561 0.536264 +299.132843 0.392567 +351.249908 2.437101 +355.260254 2.344783 +368.38855 1.608088 +369.193054 0.337158 +386.295166 11.207117 +386.338776 1.408712 +386.362274 0.825964 +386.398956 0.410216 +387.202942 9.916063 +387.234131 1.377264 +387.249329 0.696404 +387.271576 1.073259 +387.297607 4.331116 +387.322784 0.630547 +387.341888 1.559631 +387.365936 0.47119 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +71.013947 0.470286 +74.762177 0.802213 +74.991547 14.867698 +79.95784 7.960355 +80.965836 0.72172 +85.029984 1.587846 +95.952675 37.044597 +96.918793 0.562277 +96.945267 0.802088 +96.946732 0.783554 +96.952324 0.601228 +96.96035 100 +96.974457 1.022841 +97.002068 0.801411 +127.924355 0.670235 +145.050659 0.524531 +163.061249 0.474604 +188.415344 0.437444 +227.02179 0.430551 +234.099731 3.169886 +259.013245 3.947022 +274.990784 3.274385 +283.051392 1.66351 +290.183716 0.403706 +291.56427 0.935741 +299.049377 1.417599 +476.109924 6.245193 +477.113373 0.975438 + +# SampleName = 3-(Methylsulfinyl)propylglucosinolate +# InChI = InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24u/m1/s1/f/h18H +# InChIKey = PHYYADMVYQURSX-GEINXPCQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.482872000054613 +# MSLevel = MS2 +# IonizedPrecursorMass = 422 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.991646 15.39267 +79.957993 5.53966 +80.965828 1.045189 +85.030029 0.849987 +95.952881 55.120172 +95.966911 0.581813 +95.993591 0.479341 +96.919357 0.728022 +96.946404 0.82339 +96.951828 0.750676 +96.960533 100 +96.974754 1.089861 +97.002129 0.794262 +97.948524 0.477356 +97.959824 0.543002 +98.956108 1.130423 +101.024796 0.774795 +111.929932 1.062859 +116.017982 1.1538 +127.925224 0.757643 +128.9328 2.603297 +135.971695 1.266017 +138.971893 0.638193 +161.987259 1.541838 +164.002731 2.34298 +168.95134 0.850798 +180.016327 3.658595 +195.033539 0.717535 +195.974991 12.44675 +211.970596 0.730963 +228.966904 1.254526 +259.014008 5.200221 +274.991119 3.320804 +291.639984 0.521995 +299.078461 0.809788 +342.071716 0.500283 +358.028168 13.459655 +359.033173 1.545801 +407.003662 2.633914 +422.026733 4.445757 +423.028259 0.537499 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +71.014008 0.648537 +74.766777 0.849684 +74.991508 10.823925 +79.957848 7.462617 +80.965393 1.223721 +85.029839 1.020427 +95.910683 0.647854 +95.938797 0.757245 +95.952499 63.364768 +95.964516 0.701257 +96.918716 0.710763 +96.946358 1.232717 +96.951561 0.923684 +96.960197 100 +96.972359 1.009972 +97.001312 0.683128 +101.024857 0.866814 +127.925049 1.017056 +128.9319 0.591687 +138.970642 1.692521 +219.087921 0.836657 +234.099976 2.439176 +259.013 3.718711 +274.98996 2.064321 +283.050842 0.820911 +291.539673 0.766082 +299.068237 1.508703 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +71.014442 0.852295 +74.761444 1.075203 +74.991562 20.204258 +79.957924 10.573334 +80.965996 1.308548 +85.030128 1.269448 +95.939072 0.552265 +95.945755 0.719301 +95.952736 59.51669 +96.918617 0.546731 +96.946701 1.052443 +96.950882 0.849312 +96.960457 100 +96.969421 0.734195 +96.973938 0.839952 +97.00174 0.639803 +97.960197 0.493565 +101.024857 0.777256 +127.924591 1.255862 +138.970749 1.104577 +219.088043 0.9453 +234.100006 2.11094 +259.014191 3.718231 +274.990509 2.39151 +283.051849 0.996376 +291.56662 0.687183 +299.045776 1.496529 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +71.014488 0.553535 +74.768105 0.690949 +74.991531 17.208788 +79.95787 8.543727 +80.965797 0.789815 +85.029816 1.341805 +95.939964 0.456711 +95.952713 46.09745 +95.966423 0.605567 +96.918633 0.716813 +96.94754 1.204864 +96.960373 100 +96.968681 0.533525 +96.974403 1.355375 +97.001396 0.597376 +101.024918 0.636777 +127.924469 0.710246 +128.933365 0.549642 +234.099777 2.895644 +259.01355 3.947731 +274.990631 4.147377 +280.074036 0.407909 +283.050293 1.24376 +291.571686 0.720906 +299.070465 1.208111 +476.110718 2.752659 + +# SampleName = DP7 +# InChI = InChI=1S/C42H72O36/c43-1-8-15(50)22(57)23(58)37(67-8)74-31-17(52)10(3-45)69-39(25(31)60)76-33-19(54)12(5-47)71-41(27(33)62)78-35-21(56)14(7-49)72-42(29(35)64)77-34-20(55)13(6-48)70-40(28(34)63)75-32-18(53)11(4-46)68-38(26(32)61)73-30-16(51)9(2-44)66-36(65)24(30)59/h8-65H,1-7H2/t8?,9?,10?,11?,12?,13?,14?,15-,16-,17-,18-,19-,20-,21-,22-,23?,24?,25?,26?,27?,28?,29?,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+/m1/s1 +# InChIKey = KDUMGDGPRAORNS-HFHHXGHYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01537599996481731 +# MSLevel = MS2 +# IonizedPrecursorMass = 1153.38762 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +127.592422 1.878576 +145.049118 11.577979 +145.820312 1.696603 +154.697311 1.611613 +163.059845 13.730018 +165.287033 1.961564 +169.127823 1.704365 +207.074356 1.875069 +253.493027 2.279641 +260.096893 1.732791 +289.091736 7.334764 +325.112213 100 +326.11554 8.882434 +328.536163 1.62543 +332.675903 2.054708 +451.142914 3.879564 +487.163849 53.396515 +488.169189 7.05588 +505.175385 2.227781 +550.132996 1.588026 +608.146851 2.213951 +619.175293 1.966568 +649.216553 64.230544 +650.217896 14.530605 +667.22406 6.180409 +726.798767 1.855142 +775.254883 2.613553 +811.269348 51.946124 +812.269897 13.35461 +829.282776 6.797536 +876.891968 2.105796 +973.321106 33.588651 +974.319214 11.899891 +991.343384 3.396652 +1009.789612 2.155837 +1044.962891 1.745482 +1135.374756 9.415772 +1136.374023 4.656416 +1149.283691 8.188709 +1150.266479 2.427065 +1152.404785 19.149656 +1153.395142 13.451149 +1154.413574 7.065514 +1155.346436 6.89609 +1156.322632 2.46211 +1157.355591 36.792881 +1158.355591 9.308406 +1297.286743 1.990071 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +476.110016 100 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +476.109375 100 + +# SampleName = 3-(Methylsulfinyl)propylglucosinolate +# InChI = InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24u/m1/s1/f/h18H +# InChIKey = PHYYADMVYQURSX-GEINXPCQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.482872000054613 +# MSLevel = MS2 +# IonizedPrecursorMass = 422 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.991615 21.080887 +79.95797 7.444319 +80.965836 1.353167 +85.030457 0.89261 +95.952797 68.042027 +96.946411 1.035727 +96.960457 100 +96.974487 1.202287 +111.929649 1.576844 +116.018089 1.361602 +128.932617 2.114853 +135.971741 1.852002 +138.971054 0.881231 +161.987442 1.445938 +164.002838 3.077562 +168.951569 0.95956 +180.016556 3.672135 +195.974899 14.274585 +228.966766 1.117534 +259.013947 4.063104 +274.990845 2.842153 +299.062439 1.465467 +358.028076 5.850829 +407.004181 1.363046 +422.027924 0.870511 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +476.10965 100 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.766457 0.884839 +74.991531 6.843297 +79.957878 4.672962 +85.029984 1.101822 +95.952675 17.837888 +96.946709 1.275496 +96.960419 100 +96.973999 0.841351 +109.693298 0.580398 +128.933258 0.673364 +145.0513 0.744025 +195.035461 0.757576 +227.023315 1.878861 +234.099701 2.400481 +259.013153 3.754424 +274.990814 3.553776 +283.052551 0.666481 +290.985413 1.122819 +291.597046 0.956633 +299.063721 2.265579 +468.449249 0.563662 +476.10968 62.061149 +477.112396 10.549839 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +96.960487 55.853826 +476.110016 100 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +476.11026 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.051262 6.721968 +142.067062 1.5951 +159.093735 19.894226 +186.057114 1.171984 +203.07373 1.223521 +203.083496 100 +203.090851 1.220709 + +# SampleName = 3-(Methylsulfinyl)propylglucosinolate +# InChI = InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24u/m1/s1/f/h18H +# InChIKey = PHYYADMVYQURSX-GEINXPCQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.482872000054613 +# MSLevel = MS2 +# IonizedPrecursorMass = 422 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.768318 0.51949 +74.991669 12.373055 +79.958061 4.139365 +80.965759 0.557604 +85.030182 0.829165 +95.952873 43.082643 +96.918861 0.814239 +96.947876 0.827205 +96.960556 100 +96.97464 0.952963 +97.001709 0.63316 +97.959816 0.553381 +98.956123 0.682252 +111.93029 0.685521 +116.018074 0.614968 +128.932831 2.838942 +145.051666 0.55559 +161.98735 1.621676 +164.002899 1.652791 +168.95076 0.548314 +180.016602 3.823961 +195.033768 0.948655 +195.975037 10.580225 +227.025024 1.050987 +228.967102 1.178538 +243.996338 0.508368 +259.013824 5.840931 +274.991028 3.258337 +290.985535 0.619465 +299.072083 1.028936 +342.068817 0.912462 +358.028473 27.46113 +359.031525 3.659663 +407.003754 3.773098 +422.027039 21.172818 +423.030273 3.021491 +424.018982 0.465383 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.051308 23.924157 +142.067078 8.092642 +159.093796 60.58943 +186.057098 3.595395 +203.083603 100 + +# SampleName = 3-(Methylsulfinyl)propylglucosinolate +# InChI = InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24u/m1/s1/f/h18H +# InChIKey = PHYYADMVYQURSX-GEINXPCQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.482872000054613 +# MSLevel = MS2 +# IonizedPrecursorMass = 422 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.770004 0.636955 +74.991554 17.805971 +79.957863 6.406162 +80.965569 1.132197 +85.029755 0.886322 +95.940536 0.617151 +95.952751 62.105109 +95.966515 0.770227 +96.918884 0.886214 +96.947052 0.992406 +96.960411 100 +96.974411 1.210475 +97.001991 0.721925 +101.024895 0.614121 +111.92981 1.072407 +116.018013 1.555493 +119.976166 0.593058 +128.932663 2.424068 +135.971558 1.500878 +138.9711 0.746879 +161.986862 1.266851 +164.002533 2.363849 +168.950531 0.713827 +180.01622 3.2508 +195.03363 0.610395 +195.974716 13.675673 +228.967316 1.302691 +259.013702 4.773135 +274.990662 2.994034 +299.077942 1.131168 +358.027863 8.954157 +359.033752 1.174366 +407.004059 2.033165 +422.027618 1.724118 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.025543 15.231258 +116.051193 100 +142.067017 30.794362 +159.093613 9.737813 +203.083649 34.114776 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.025536 0.854882 +116.048019 0.605789 +116.051338 39.363883 +116.055504 0.666021 +130.06694 0.564434 +142.067093 15.298304 +159.077896 0.450642 +159.080872 0.59052 +159.082397 0.443343 +159.084 0.965121 +159.085617 0.599707 +159.088715 1.459527 +159.093796 100 +159.097214 2.5591 +159.10051 1.536617 +159.101929 0.766081 +159.105072 0.685804 +159.108185 0.513865 +173.049179 1.354347 +186.057144 7.805112 +203.083847 2.282565 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.025467 22.14671 +116.051292 92.217207 +142.067093 23.569081 +159.093735 21.274106 +203.083694 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.025429 29.841454 +116.051231 100 +142.066971 27.396423 +159.093613 7.02947 +203.083664 16.910152 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.051292 3.221024 +159.093735 3.866302 +203.083572 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.025467 26.23669 +116.05127 100 +142.067078 26.402153 +159.093735 19.252841 +203.083694 73.842595 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.02549 4.104405 +116.051292 24.896177 +142.067047 6.614837 +159.093765 12.756568 +203.083542 100 + +# SampleName = 3-(Methylsulfinyl)propylglucosinolate +# InChI = InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24u/m1/s1/f/h18H +# InChIKey = PHYYADMVYQURSX-GEINXPCQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.482872000054613 +# MSLevel = MS2 +# IonizedPrecursorMass = 422 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.991455 21.164781 +79.957733 7.778224 +80.965706 1.791866 +95.952568 76.682643 +96.960289 100 +111.929619 2.290602 +135.970963 2.384667 +164.002533 3.078056 +180.016159 3.778009 +195.974472 14.692632 +259.012726 3.904667 +274.989197 2.200867 +299.08017 1.826439 +358.027618 3.76084 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.025467 7.749617 +116.051262 38.659995 +142.067032 10.934872 +159.093719 16.409647 +186.057007 2.352017 +203.073898 1.626157 +203.083496 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +159.09375 1.14743 +203.064911 0.589232 +203.069382 0.985072 +203.073624 0.982369 +203.075882 0.611002 +203.083603 100 +203.093323 0.622696 +203.095612 0.961713 +203.099884 0.630951 +203.10434 0.647031 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.051277 16.199391 +142.067062 3.510389 +159.093704 10.321853 +203.083557 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.051285 5.820247 +159.093765 6.534462 +203.083588 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.0513 6.499285 +142.067032 1.657334 +159.093781 19.450765 +186.057068 0.950968 +203.083542 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +74.025497 21.975306 +116.051262 100 +142.067047 30.408639 +159.093689 14.054714 +186.057037 4.279959 +203.083664 49.820172 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +72.009773 2.417898 +74.025467 15.51474 +116.051254 60.593906 +142.067032 17.922349 +159.093719 20.95769 +186.057053 3.187714 +203.083496 100 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +435.911987 0.522821 +436.041077 100 +436.127502 0.57914 +436.169373 0.566708 +437.043457 5.038943 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +435.928162 0.519738 +436.040894 100 +436.174683 0.565433 +437.043213 6.53961 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +436.040802 100 +436.174469 0.642474 +437.042877 17.706164 +438.036407 4.160464 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +435.897125 0.559994 +435.923309 0.603124 +436.04068 100 +436.125397 0.476636 +436.174469 0.785575 +437.042938 8.626921 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.017868 0.671445 +372.042542 6.133071 +373.044952 0.646453 +435.897369 0.454703 +435.927277 0.610594 +436.041107 100 +436.121185 0.446365 +436.174347 0.775318 +437.043549 11.83938 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +372.042908 0.854416 +435.918427 0.523071 +436.041168 100 +436.124786 0.410094 +436.173187 0.645487 +437.043365 12.012396 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +372.042847 2.717272 +435.907104 0.763863 +436.041321 100 +436.155701 0.658212 +436.19104 0.491338 +437.043488 11.247514 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +435.906952 0.648481 +436.04126 100 +437.043396 16.068939 +438.037018 1.244101 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.017838 15.554024 +259.012756 3.724798 +274.989838 2.309794 +372.042664 48.782129 +373.045624 4.973562 +421.017578 7.956655 +436.040924 100 +437.043274 11.769601 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.018021 100 +259.013062 11.709217 +274.989624 7.042978 +372.042908 14.994442 +421.01828 8.347625 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.018143 43.62294 +259.013123 8.989249 +274.990082 5.714874 +372.043274 87.498772 +373.046143 13.76748 +421.018585 18.624331 +436.041626 100 +437.044128 19.166938 +438.037567 7.800809 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.018005 100 +259.012878 10.743145 +372.042633 8.251444 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.017609 1.79375 +259.012451 0.651538 +372.042053 13.257139 +373.044739 1.28076 +421.016876 1.149463 +435.906189 0.533723 +436.040283 100 +436.172943 0.60197 +437.04245 10.736845 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.017807 100 +194.031189 5.035549 +259.012634 12.787473 +274.989471 8.759481 +372.042419 28.939887 +421.017517 13.207824 +436.041077 5.30707 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.017883 5.220313 +259.01297 1.523935 +274.990143 0.875518 +372.042877 25.964406 +373.045563 2.768557 +421.017975 2.941012 +435.906311 0.758597 +436.041107 100 +437.043518 12.056249 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.017838 100 +194.031082 5.260581 +259.012756 13.547723 +274.98941 8.814386 +372.042511 52.119743 +421.017517 20.671488 +436.041229 16.767721 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.017929 100 +194.03154 6.531488 +242.982483 4.91774 +259.012695 15.724263 +274.990082 10.738281 +372.042694 93.719332 +421.017853 30.966538 +436.04126 46.716644 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.766708 0.71302 +74.991615 5.349265 +79.957878 4.201474 +85.029999 0.898168 +95.952583 29.434907 +96.918098 0.698023 +96.946266 1.294886 +96.951424 1.073481 +96.960167 100 +96.967247 1.074552 +96.975006 1.05181 +97.001831 0.780413 +98.956627 0.617351 +101.024529 0.726351 +127.924431 0.700764 +128.932175 0.939432 +145.050751 0.735045 +220.083664 4.509036 +227.023148 0.646696 +259.012939 4.92667 +269.034393 1.774728 +274.990448 5.009147 +299.066376 1.324173 +462.094116 9.180166 +463.096832 1.635687 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.767952 0.66197 +74.991516 8.683148 +79.957901 4.220994 +85.0299 1.017051 +95.952698 18.698863 +96.947403 0.883239 +96.960411 100 +96.974472 1.169957 +97.002045 0.70005 +97.95993 0.647049 +98.956444 0.689423 +128.932297 0.823984 +145.051331 0.645562 +163.061066 0.741271 +195.033981 0.697494 +220.084137 2.769302 +227.022858 1.478021 +259.013397 3.88874 +266.051208 0.730124 +269.035583 1.380787 +274.990295 3.777254 +290.985168 1.067941 +291.617767 0.684689 +299.071655 1.158921 +462.093903 60.188371 +463.096436 11.681083 +464.089417 1.938518 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.76741 8.388458 +299.069336 15.06114 +462.09436 100 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.06134 2.295972 +462.09436 100 +463.098755 3.62914 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.078918 100 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.046326 5.793236 +462.094543 100 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +96.960358 17.462157 +299.062714 12.945113 +462.093353 100 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +291.62207 67.520657 +299.047363 100 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +96.960495 49.114388 +291.614899 14.312438 +299.067352 23.295542 +462.094574 100 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +74.786896 0.199865 +188.100311 0.101431 +291.616608 0.22783 +299.147766 0.352071 +449.109924 1.555464 +450.112518 0.366409 +610.902893 0.250291 +610.982849 0.318043 +611.162354 100 +611.297913 0.297582 +611.382202 0.370643 +611.791321 0.182122 +611.851929 0.155357 +612.164917 26.726247 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +74.991623 11.511108 +79.957939 8.043117 +80.965775 0.887031 +84.046066 0.992944 +85.030174 1.062539 +95.952812 33.638899 +96.918579 0.812645 +96.948288 1.030517 +96.960472 100 +96.97039 0.553093 +96.974342 1.139281 +97.002022 0.656975 +97.959892 0.532319 +98.956238 1.267383 +116.017937 2.974078 +121.029953 42.110955 +122.033363 3.180495 +127.925133 0.553061 +128.933121 0.577306 +138.971436 0.595034 +164.968552 0.657818 +179.997681 3.809979 +195.974792 29.643623 +196.978561 0.89248 +197.97049 0.747417 +200.98671 1.064694 +241.002777 0.98709 +259.013641 5.626056 +274.990753 3.023045 +287.00589 0.96358 +299.072876 0.933736 +358.029236 1.686692 +480.065399 1.621789 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +71.014236 0.854463 +74.765106 1.405051 +74.991577 19.577776 +79.957916 12.862384 +80.965973 1.48785 +85.030121 1.115132 +93.03537 1.197329 +95.952721 63.571071 +96.918648 0.96502 +96.946281 0.805254 +96.960419 100 +96.973145 0.677365 +116.017937 6.488588 +121.0299 54.787587 +122.03334 3.292052 +138.971725 2.159491 +164.969879 1.638341 +179.998703 1.035577 +195.974945 11.936397 +241.001602 0.664573 +259.01358 3.193052 +274.988739 1.048893 +291.588684 0.93213 +299.060089 1.936463 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +55.535839 0.484257 +71.743187 0.427209 +74.763206 1.009037 +74.991577 9.814054 +79.957954 7.205609 +80.965729 0.897705 +82.049957 0.41421 +84.046234 0.554348 +85.029984 0.646432 +95.952713 29.735371 +95.967598 0.45659 +96.918938 0.789291 +96.946785 1.37776 +96.950005 0.866612 +96.960434 100 +96.973969 0.893488 +97.001793 0.816568 +109.043549 0.415012 +109.415855 0.509679 +113.423882 0.412768 +116.018005 2.728574 +121.029877 38.004393 +122.03334 1.449135 +123.002373 0.427129 +125.567581 0.453862 +132.01387 0.691894 +135.184296 0.429129 +142.825668 0.426668 +146.655304 0.460611 +162.236588 0.464488 +164.076096 0.411798 +164.968658 0.542694 +165.982147 0.463551 +167.843079 0.464306 +178.328018 0.486437 +179.997726 5.465428 +186.677933 0.449303 +188.119492 0.52196 +188.389542 0.471629 +195.974701 37.035756 +196.978256 0.850547 +200.98703 1.270241 +216.634003 0.413554 +232.24559 0.459549 +241.004074 1.009136 +259.013306 5.108062 +267.628754 0.419567 +274.990051 3.272882 +284.394043 0.465169 +287.00528 1.043185 +291.573395 0.775407 +299.052826 2.189076 +325.960846 0.547222 +336.844879 0.431248 +357.383179 0.47338 +358.028412 4.217432 +384.98468 0.534471 +387.525391 0.40912 +413.278046 0.497637 +434.257568 0.468019 +443.729523 0.522521 +459.052765 0.457273 +480.064789 5.188298 +481.067352 0.844546 +482.426483 0.440884 +489.339325 0.522164 +524.868103 0.438034 +574.09845 0.487625 +596.220825 0.596519 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +71.014442 0.725255 +74.991592 17.401125 +79.95787 12.999454 +80.965881 1.478078 +84.046043 0.870307 +85.030113 0.894331 +95.952751 55.406165 +95.96579 0.659839 +96.919144 0.761523 +96.946648 1.104776 +96.951294 0.814372 +96.960426 100 +96.972656 0.98474 +98.955826 0.807347 +116.017937 5.666101 +121.029907 56.371298 +122.033348 3.56742 +127.924881 0.79317 +138.971085 1.779667 +164.969086 1.38473 +179.998154 1.891528 +195.974808 19.392979 +196.977661 0.765777 +241.00264 0.880449 +259.013214 4.98302 +274.990417 1.825359 +291.600403 0.686089 +299.041107 1.186709 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +74.765617 0.677039 +74.9916 8.281935 +79.957932 6.454817 +80.965858 0.717867 +84.045929 0.898784 +85.029854 0.917534 +95.952759 23.692195 +96.918747 0.858726 +96.945129 0.970594 +96.947418 0.914548 +96.960457 100 +96.969604 0.610884 +96.974556 1.2185 +97.001793 0.705164 +97.959923 0.475193 +116.01796 2.393513 +121.029922 33.201345 +122.03344 2.347239 +127.925842 0.412447 +128.931885 0.445369 +132.013733 0.48292 +164.003418 0.615512 +179.997696 6.230505 +188.113876 0.412928 +195.03479 0.471143 +195.974777 38.517083 +196.978607 1.503337 +200.987183 1.356346 +227.024094 0.501659 +241.003448 1.2826 +259.013733 5.589509 +274.990967 3.371044 +287.006439 1.009022 +291.582733 0.56877 +299.063293 1.439502 +302.036011 0.528872 +358.028076 6.593434 +359.029938 0.655831 +480.065613 10.390249 +481.068909 1.899384 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +74.760063 0.588605 +74.991592 15.535222 +79.957916 10.178617 +80.966003 1.232987 +84.045929 0.911565 +85.029961 0.921112 +93.03463 0.736705 +95.946312 0.514652 +95.952728 47.548796 +95.966423 0.626511 +96.918716 0.710779 +96.94738 1.036173 +96.960419 100 +96.969307 0.841505 +96.974495 1.162816 +97.001442 0.569637 +101.02475 0.579213 +116.017967 4.181835 +121.012901 0.566765 +121.029877 49.745198 +122.033089 3.583066 +127.924675 0.642709 +128.931992 0.700455 +132.012955 0.585647 +138.971069 1.62274 +164.968994 1.461482 +179.997589 2.370236 +195.974762 21.614718 +196.978455 0.850425 +241.002426 0.78505 +259.013519 4.803063 +274.990265 2.370814 +291.565155 0.750829 +299.042786 1.274411 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +71.014351 0.746862 +74.764809 0.680203 +74.991615 17.289549 +79.957932 12.103418 +80.965706 2.012201 +84.046074 0.869227 +85.030396 0.647931 +93.035049 0.825855 +95.952797 60.357124 +95.966774 0.735232 +96.918434 0.689723 +96.948296 1.03576 +96.960487 100 +96.974564 1.216383 +97.002342 0.617342 +97.948631 0.721154 +98.956169 0.876775 +111.930504 0.614032 +116.018036 5.821909 +121.012779 0.673263 +121.029945 56.958391 +122.03318 4.068881 +127.924484 0.70188 +138.971222 2.5622 +164.969452 1.507875 +179.997391 1.317591 +195.97493 14.80686 +241.003769 0.777529 +259.013885 3.956922 +274.991699 1.204227 +299.059723 1.404474 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 65 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +50.533695 0.516923 +53.172901 0.501853 +53.768009 0.511161 +56.906857 0.54079 +59.066319 0.469845 +68.631775 0.522842 +70.829956 0.505225 +71.590637 0.547707 +74.62104 0.527674 +74.764618 1.129007 +74.991524 12.13666 +79.111931 0.649397 +79.957901 9.001476 +80.96537 1.007097 +84.274048 0.6479 +85.030067 0.915116 +89.026161 0.568879 +91.704941 0.498825 +95.952652 42.209368 +95.966873 0.806547 +96.947853 0.66871 +96.960373 100 +96.968399 0.970632 +96.974236 1.060425 +97.002579 0.767942 +102.9412 0.541373 +105.912682 0.572649 +116.017952 3.377474 +116.724174 0.51351 +120.583366 0.663846 +121.029808 49.999921 +122.033134 1.330514 +127.923492 0.664007 +128.931259 0.729361 +138.971527 0.815651 +164.969254 0.845953 +171.909882 0.564143 +176.432678 0.653779 +179.997757 3.463298 +193.692429 0.55921 +195.97467 28.970214 +200.985153 1.095079 +227.348862 0.577906 +241.001633 1.228172 +259.01297 5.969367 +274.99054 3.584705 +286.551392 0.521973 +287.007416 0.643023 +291.586395 1.057165 +296.631134 0.578039 +299.059998 2.623208 +331.173492 0.521077 +340.649994 0.553269 +343.770081 0.542879 +358.028381 0.991618 +402.006561 0.610474 +414.644562 0.582241 +427.757477 0.644464 +446.685303 0.619454 +480.063446 0.727939 +486.948059 0.575668 +505.872772 0.57356 +507.090332 0.655138 +511.43222 0.555586 +542.727234 0.742204 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +96.960541 21.031017 +480.065155 100 + +# SampleName = 3-(Methylsulfinyl)propylglucosinolate +# InChI = InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24u/m1/s1/f/h18H +# InChIKey = PHYYADMVYQURSX-GEINXPCQSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -25.482872000054613 +# MSLevel = MS2 +# IonizedPrecursorMass = 422 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.764725 0.453752 +74.991508 14.643053 +79.957832 4.844489 +80.965683 0.841516 +85.029625 0.874168 +95.939911 0.430929 +95.95266 47.353527 +95.959282 0.637601 +96.918694 0.80161 +96.946404 1.004301 +96.952469 0.779448 +96.96032 100 +96.974289 0.870872 +97.001343 0.644159 +97.959412 0.645897 +101.024689 0.560728 +111.929901 0.525646 +116.017693 0.709034 +128.932587 2.441894 +135.971069 0.547277 +138.971146 0.483038 +161.986755 1.314233 +163.061188 0.444224 +164.002625 2.258688 +168.951294 0.511735 +180.015945 3.758764 +195.032928 0.760321 +195.974548 11.248129 +211.970078 0.730178 +227.024643 0.494031 +228.966843 1.26556 +259.013458 5.471245 +274.990601 3.531278 +290.983917 0.48059 +291.63443 0.610313 +299.059174 1.053636 +342.070709 0.700378 +358.027679 20.784641 +359.030304 2.580813 +407.00296 3.307596 +408.003601 0.477789 +422.026398 10.546067 +423.028595 1.360531 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +96.960503 60.608549 +195.975006 32.579429 +480.06488 100 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -63.97655600000007 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +74.766937 0.695491 +74.991508 6.345359 +79.95784 5.390515 +80.965599 0.851288 +84.045944 0.569939 +85.029671 0.763127 +95.952652 18.378498 +96.918861 0.622967 +96.948158 1.06442 +96.96035 100 +96.97422 1.066354 +97.002502 0.700071 +98.95607 0.977275 +116.017715 2.094345 +121.029716 30.023942 +122.033134 1.880736 +179.997559 7.304135 +195.974472 41.286022 +196.978668 1.286201 +197.970276 1.019016 +200.986633 1.371036 +227.022873 0.77289 +241.003448 1.259465 +259.013306 5.012757 +274.990601 2.93784 +287.006256 0.786694 +290.982574 0.573012 +299.068207 1.310085 +358.027466 10.435835 +359.030609 1.0737 +480.064545 22.322389 +481.0672 5.123667 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.023308 1.875321 +74.025436 66.469486 +118.051659 100 +299.172211 2.287436 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025436 69.660763 +118.048279 1.754652 +118.051666 100 +299.154144 1.921731 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +72.009697 11.473525 +74.025436 100 +118.051689 68.793202 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +72.009727 6.078481 +74.025406 67.751174 +118.05162 100 +299.159332 5.798089 +299.164032 5.60057 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025444 62.661828 +118.051697 100 +299.152191 1.57692 +299.171936 2.116175 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +72.009789 6.265809 +74.025406 100 +118.051643 48.11491 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025513 15.293502 +118.051743 100 +299.162567 2.965895 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025414 21.879991 +118.051651 100 +299.162567 2.923369 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025421 17.850915 +118.051674 100 +299.1474 2.025796 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +72.009682 3.307623 +74.025429 36.398635 +118.051598 100 +299.147614 4.885712 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +118.051376 80.600021 +299.187286 100 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +72.009796 3.632623 +74.025398 31.447969 +118.051659 100 +299.151031 2.934081 +299.15741 3.090456 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025467 4.89077 +118.040558 0.459205 +118.042519 0.547889 +118.044426 0.625205 +118.045349 0.531586 +118.046532 0.837386 +118.048119 1.297451 +118.051712 100 +118.053917 0.886 +118.055992 1.586772 +118.057983 0.638317 +118.058884 0.410562 +118.059967 0.651637 +299.153503 0.678308 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025436 71.585819 +118.051643 100 +299.162567 8.150764 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025398 23.741699 +118.051636 100 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025421 100 +118.051712 5.74649 +299.151184 3.487239 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +72.009766 4.688955 +74.025429 54.567348 +118.051666 100 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +72.009743 9.584284 +74.025421 100 +118.051666 85.636068 +299.158203 11.465846 + +# SampleName = L-Rhamnose +# InChI = InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 +# InChIKey = PNNNRSAQSRJVSB-BXKVDMCESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.05770 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000010000000000000000000000100000000000001000010000000110000010000010100101100010000000000000000000000000000 +52.552261 0.461255 +52.66082 0.463983 +53.66832 0.578218 +53.960815 0.45541 +54.949978 0.461842 +65.808975 0.415242 +67.574722 0.43123 +77.703491 0.530443 +90.50631 0.483678 +95.257744 0.505317 +109.70903 0.644341 +116.886497 0.520643 +124.748505 0.569182 +127.036484 4.658432 +149.197266 0.461268 +161.373352 0.547797 +169.047607 5.11881 +173.884705 0.521358 +187.057953 100 +188.061371 2.465085 +197.535629 0.451098 +250.868149 0.425517 +251.264893 0.502852 +253.610733 0.570686 +292.49704 0.524244 +292.795685 0.507446 +298.673859 0.485482 +300.672485 0.575232 +409.224976 0.481463 +410.438049 0.512673 +536.901489 0.578279 +568.578613 0.469125 +653.670959 0.477812 + +# SampleName = Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1 +# InChIKey = OPWPCWHMCUWCGG-YEFIYUJWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1051 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +74.795235 0.686347 +109.716873 0.375648 +188.12291 0.450414 +291.616516 0.672141 +299.18042 1.379757 +327.827667 0.35733 +464.208862 0.380552 +1051.293701 100 +1052.298584 54.634295 +1053.300781 8.041656 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025444 16.609477 +118.051651 100 +299.164612 3.522453 + +# SampleName = Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1 +# InChIKey = OPWPCWHMCUWCGG-YEFIYUJWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1051 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +74.796913 0.250234 +147.044235 0.679312 +188.12178 0.150244 +286.842163 0.30697 +286.955902 0.209614 +286.983948 0.449495 +287.005981 0.34052 +287.055603 100 +287.096649 0.328511 +287.119659 0.393778 +287.227081 0.206099 +287.26358 0.252097 +288.058807 14.783016 +289.060913 1.235118 +291.601288 0.262693 +299.188416 0.445167 +449.108734 10.91048 +450.111938 2.284104 +451.112732 0.290369 +889.243103 0.732903 +890.251221 0.304499 + +# SampleName = Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1 +# InChIKey = OPWPCWHMCUWCGG-YEFIYUJWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1051 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +74.79496 0.188112 +98.129845 0.153323 +147.044144 1.843577 +148.047791 0.130565 +286.846741 0.241862 +286.956482 0.183518 +286.984589 0.575365 +287.004883 0.321014 +287.055603 100 +287.102661 0.352058 +287.119385 0.485667 +287.241699 0.127585 +287.269501 0.330544 +287.581818 0.105017 +288.058807 14.040003 +289.060822 0.957559 +291.086182 0.21736 +291.59903 0.159129 +299.179596 0.344333 +449.110291 0.243928 + +# SampleName = Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1 +# InChIKey = OPWPCWHMCUWCGG-YEFIYUJWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1051 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +74.797203 22.353586 +188.122604 11.980812 +291.572235 16.096324 +299.187195 36.380872 +1051.291626 100 +1052.297729 51.707988 + +# SampleName = Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1 +# InChIKey = OPWPCWHMCUWCGG-YEFIYUJWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1051 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +74.798004 0.909088 +188.118668 0.571444 +287.055481 100 +288.058746 13.679175 +289.059814 1.278187 +291.615875 0.922393 +299.189911 1.59124 +449.108643 58.316472 +450.11142 12.374501 +451.115753 1.078746 +889.242798 6.455963 +890.245728 2.712929 +1051.294067 1.6054 +1052.31897 0.74343 + +# SampleName = Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1 +# InChIKey = OPWPCWHMCUWCGG-YEFIYUJWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1051 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +74.79689 15.493374 +291.610168 12.618921 +299.186188 29.89274 +1051.295044 100 +1052.305054 33.882519 + +# SampleName = Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1 +# InChIKey = OPWPCWHMCUWCGG-YEFIYUJWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1051 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +74.794693 0.160656 +98.129723 0.151251 +147.044312 0.971527 +286.843536 0.290605 +286.941681 0.12911 +286.984711 0.43311 +287.055664 100 +287.101318 0.430882 +287.125793 0.384837 +287.15506 0.210535 +287.262177 0.329247 +288.058868 14.633307 +289.060791 1.107206 +291.084778 0.18144 +291.609283 0.15409 +299.178528 0.344554 +449.108795 1.877952 +450.110474 0.399419 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.049568 0.488714 +102.054802 0.924472 +104.052811 27.608031 +133.021927 0.454529 +133.024216 0.572071 +133.025345 0.653167 +133.026413 0.553454 +133.027649 0.611619 +133.03183 100 +133.035782 0.460616 +133.036957 0.676715 +133.037949 0.497452 +133.039276 0.625729 +133.042755 0.435805 +150.058273 8.806135 + +# SampleName = Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1 +# InChIKey = OPWPCWHMCUWCGG-YEFIYUJWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1051 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +74.793869 0.178421 +119.049606 0.132445 +137.023605 0.228856 +147.044312 2.693739 +148.046783 0.221003 +213.054626 0.146797 +286.842773 0.309882 +286.941193 0.125592 +286.984741 0.498873 +287.055847 100 +287.102386 0.459378 +287.124908 0.460034 +287.167145 0.120452 +287.227509 0.136662 +287.262909 0.266182 +288.059021 14.959412 +289.061218 1.289039 +291.087219 0.161102 +291.597626 0.134132 +299.175018 0.331528 + +# SampleName = Isopentenyladenine +# InChI = InChI=1/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)/f/h11-12H +# InChIKey = HYVABZIGRDEKCD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5875.628583999997 +# MSLevel = MS2 +# IonizedPrecursorMass = 210 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010001000000000010000000011110110110000000100001011110001000000100010001110010000010101011000101000111101011010111101000000000000000000000000000 +137.067566 100 +137.071121 0.512319 +138.073654 0.302288 +148.061142 28.755233 +149.067368 13.70556 +210.161194 56.191442 + +# SampleName = Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1 +# InChIKey = OPWPCWHMCUWCGG-YEFIYUJWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1051 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +74.792984 0.180787 +147.04425 2.213892 +148.047501 0.168339 +286.843353 0.240977 +286.941284 0.120774 +286.953979 0.155758 +286.978699 0.331755 +286.995453 0.459367 +287.055725 100 +287.098938 0.443321 +287.12674 0.609613 +287.153259 0.115038 +287.168152 0.100782 +287.181763 0.125373 +287.262512 0.257788 +288.058868 13.676936 +289.061218 1.14283 +291.08783 0.252384 +291.614166 0.180955 +299.171173 0.367559 + +# SampleName = trans-Zeatin riboside-O-glucoside +# InChI = InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1 +# InChIKey = MVMBTNNVZQRZQT-HWVHKTANSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4785.631807999948 +# MSLevel = MS2 +# IonizedPrecursorMass = 519 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001111011101011101011110111110101111011111111111000000000000000000000000000 +152.594955 1.388147 +153.745499 1.549529 +153.90657 1.39116 +154.058395 1.620075 +156.014481 1.429612 +167.220444 1.267226 +172.098495 1.404864 +188.352615 1.544929 +195.271027 1.314492 +197.96489 1.497011 +201.951599 1.591233 +206.01857 1.40193 +207.14006 2.433499 +215.170105 1.351636 +225.150375 12.317503 +227.175568 1.637288 +238.23233 1.735425 +239.490692 1.233492 +242.702209 1.561813 +243.333389 1.391418 +248.393692 1.212874 +252.89386 1.273625 +253.194061 1.294776 +254.247437 7.43823 +254.855576 1.518089 +263.483063 1.283444 +270.60022 1.498645 +271.240601 1.606225 +280.52533 1.3832 +291.523224 2.175315 +291.540314 3.364664 +291.547821 2.069224 +291.564453 6.18982 +291.585327 2.633664 +293.777588 1.502617 +296.873383 1.475529 +299.079498 14.721578 +299.092499 6.956327 +299.098846 6.354728 +299.113068 12.589025 +299.117737 12.84809 +299.129242 1.941136 +301.554047 1.410486 +342.20047 1.575756 +343.539673 2.006579 +349.182648 19.558223 +350.186157 29.143238 +351.186859 3.358795 +357.192688 3.865517 +362.890656 1.566263 +372.921173 1.460066 +375.198669 7.796678 +387.20285 100 +401.498871 1.721418 +406.342712 1.642674 +413.218109 1.730162 +428.337891 1.387528 +431.237885 1.507466 +456.458038 1.714507 +458.434784 2.230094 +459.292725 2.004425 +459.378784 1.723522 +466.422852 1.335461 +471.412659 1.775393 +482.318939 1.352293 +486.294983 1.400004 +486.398865 2.23883 +486.845673 2.835744 +487.264374 2.987265 +487.301819 6.259983 +487.33725 1.347129 +487.410675 2.762385 +487.927277 1.624336 +501.282684 1.595636 +502.320526 1.534192 +516.389404 1.566432 +518.37323 58.796218 +518.49292 3.253611 +536.783875 1.878841 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.049545 0.440374 +102.054665 0.643221 +104.052803 24.427172 +133.02301 0.446989 +133.024124 0.492398 +133.025391 0.694103 +133.026474 0.577347 +133.031799 100 +133.035782 0.611615 +133.036972 0.764545 +133.037781 0.466253 +133.040405 0.515611 +133.042755 0.463115 +299.255219 0.517018 +299.26239 0.478116 + +# SampleName = Glucomalcomiin +# InChI = InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+ +# InChIKey = CGAALQATDWOQFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MSLevel = MS2 +# IonizedPrecursorMass = 480 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001000100101100000110001101100111000111110011111101011111101011111000000000000000000000000000 +74.764191 1.098069 +74.991539 6.124875 +79.957977 4.113538 +84.046715 0.750293 +95.952736 14.715797 +96.918648 0.834791 +96.946259 1.021601 +96.960464 100 +96.975029 0.689894 +97.001373 0.686823 +97.959419 0.822043 +116.01799 1.5938 +121.029785 26.361852 +122.033173 1.419628 +179.997864 9.742429 +195.974655 51.958251 +196.978012 1.148928 +200.986771 1.92778 +227.022507 0.871579 +241.002167 1.152058 +259.01358 5.220435 +274.990448 3.185667 +287.006714 1.037171 +290.987915 1.123693 +291.602814 1.013678 +299.058075 2.512757 +302.035126 0.895066 +358.027771 17.068747 +359.029236 1.696387 +480.064789 61.238743 +481.068359 12.438723 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.049545 12.279229 +61.010834 4.623518 +102.054871 28.117098 +104.05275 41.480344 +133.031769 100 +150.026459 4.541894 +150.058304 12.549864 +299.241547 10.871171 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.049557 7.688386 +61.010815 2.066333 +87.02626 1.973561 +102.054802 12.093585 +104.052727 28.07937 +133.031769 100 +150.058228 29.603603 +299.211243 2.072485 +299.237885 2.523443 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.0495 14.732889 +102.054825 40.422275 +104.052711 42.446092 +133.031677 100 +299.22345 23.766423 +299.240509 13.235682 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.049568 4.531814 +87.026245 2.390078 +102.054817 9.552987 +104.052704 31.439787 +133.031784 100 +150.058212 52.12768 +299.226868 1.964647 +299.234985 3.539987 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.049568 10.524843 +102.054855 18.426333 +104.052696 34.671291 +133.031738 100 +150.058105 19.412769 +299.22879 5.058692 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +88.04097 48.82517 +114.020248 6.39888 +115.004234 33.699209 +132.025772 1.661019 +132.030853 100 +299.170776 2.240686 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.049541 13.285006 +61.010792 10.425611 +102.054718 27.466522 +104.052689 47.207556 +133.031708 100 +150.058334 10.623164 +299.247253 12.582903 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +71.01458 5.464993 +88.040947 90.282263 +115.004219 10.192803 +132.030899 100 +299.166168 5.951211 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +104.052841 9.029358 +133.031921 41.774054 +150.038239 0.503758 +150.046448 0.418014 +150.04895 0.40345 +150.050446 0.539593 +150.051987 0.682148 +150.054855 1.009503 +150.058304 100 +150.063202 0.635989 +150.065689 0.550531 +150.067154 0.604124 +150.069916 0.460001 +150.074142 0.433143 +299.242279 0.651692 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +71.014435 6.354727 +88.040939 100 +115.004196 8.624112 +132.030823 49.433446 +299.177917 6.838696 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +71.01445 3.110088 +88.040939 100 +114.020248 16.208806 +115.004204 70.28246 +132.030762 13.369139 +299.155243 3.208748 +299.166595 2.844901 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +88.041008 34.227157 +114.020302 6.513645 +115.004272 30.714034 +132.03093 100 +132.035202 1.453387 +299.149353 1.960826 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +88.040977 30.072924 +115.004303 5.098526 +132.030884 100 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +71.01442 7.295977 +88.040916 100 +115.004311 9.271581 +132.030838 85.93856 +299.170349 6.711688 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +88.040932 16.002204 +115.004242 3.978448 +132.030899 100 +299.164795 2.473982 +299.171143 2.110272 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +71.014503 3.876496 +88.040955 100 +114.020157 16.902637 +115.004227 75.630063 +132.030899 13.585003 +299.149414 2.747918 +299.171936 2.851362 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +71.014465 6.095535 +88.040977 100 +115.004272 10.355952 +132.030899 61.148137 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +88.041 2.503589 +114.020279 0.558751 +115.00425 1.898137 +132.018829 0.508486 +132.021103 0.667386 +132.022369 0.43635 +132.023499 0.559882 +132.024719 0.933696 +132.026657 1.43464 +132.030807 100 +132.034607 0.750318 +132.035919 1.597061 +132.037094 0.662311 +132.041748 0.585669 +299.167053 0.744727 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +71.014351 0.481997 +74.991409 17.185852 +79.957687 6.824808 +80.965607 0.764144 +85.0299 1.151531 +95.952576 37.91863 +96.918579 0.742648 +96.946404 1.076352 +96.951637 0.880366 +96.960213 100 +96.967567 1.065812 +96.972641 0.866772 +97.00206 0.683617 +97.947983 0.570183 +97.959435 0.611924 +98.956009 1.198778 +101.02446 0.678983 +127.924515 0.681864 +128.932816 0.548797 +145.051208 0.47709 +178.036636 4.165999 +195.032928 0.711791 +196.994232 0.588491 +224.005524 0.766184 +226.987427 1.551825 +227.022476 0.509183 +259.012726 4.446436 +274.990021 3.573422 +299.079956 0.770875 +420.046112 11.152825 +421.049438 1.86215 + +# SampleName = Trans-Zeatin-o-glucoside +# InChI = InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16+/m1/s1 +# InChIKey = UUPDCCPAOMDMPT-HMXKMONRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01054399996291977 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.17212 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000000010000001001110110110000011100001011110001000100100110001111001101011101011110111110101111011111111111000000000000000000000000000 +119.034775 0.318497 +136.061401 15.132669 +148.061325 3.789643 +185.081741 7.269029 +202.108185 35.910585 +220.07103 0.361611 +220.108917 0.402045 +220.118423 100 +220.125931 0.478983 +220.166077 0.397408 +280.103577 0.429753 +298.113953 1.109651 +299.082886 0.481973 +364.160797 4.39063 +380.125885 0.585137 +382.142761 0.378749 +382.17099 23.661295 +383.174408 9.278463 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.991562 25.632341 +79.957901 9.585042 +80.965744 1.42092 +85.030022 1.094511 +95.952751 61.851173 +96.946472 1.066041 +96.960434 100 +96.97393 0.868545 +101.024536 1.180205 +127.924713 1.028802 +128.933289 0.756311 +138.971313 1.13724 +178.036957 4.378101 +226.988159 1.415551 +259.013519 4.009493 +274.990875 2.918151 +299.07489 1.162118 +420.046967 1.321624 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.76754 0.861701 +74.991669 8.515807 +79.958046 4.358849 +85.030151 0.925441 +95.952667 42.516719 +96.946068 0.843302 +96.960289 100 +96.974556 0.972223 +101.024849 0.970434 +127.924774 1.312667 +138.971191 1.233282 +178.036789 6.523819 +226.987061 1.62085 +259.013031 5.427703 +274.990601 4.128615 +291.597504 0.841908 +299.070557 1.450737 +420.047455 3.497967 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.991577 12.284167 +79.957901 4.719972 +95.952728 25.287819 +96.946663 1.319503 +96.960457 100 +96.974319 1.287997 +178.036942 4.312004 +224.005844 1.508359 +259.013458 4.821751 +274.99057 3.953774 +291.597595 1.224863 +299.086243 1.97187 +420.047028 54.695524 +421.049774 4.104566 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +71.014343 1.187181 +74.991455 32.541142 +79.957863 9.700859 +80.965546 1.444821 +95.952599 68.796755 +96.96032 100 +138.971024 1.845143 +178.03688 4.137783 +259.013214 3.732057 +274.990204 2.329231 +299.077728 1.743373 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +299.088379 100 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +74.789963 0.189562 +81.033607 0.224088 +84.412437 0.158839 +85.028511 2.113011 +97.028389 2.164574 +99.044182 0.430494 +109.028381 0.794004 +127.039032 1.681027 +145.049469 0.379005 +291.585968 0.223039 +299.150879 0.367929 +302.818176 0.273593 +302.973358 0.47208 +303.050323 100 +303.115723 0.394045 +303.140656 0.30667 +303.279572 0.283837 +304.05368 13.891817 +449.107422 0.189977 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +71.014381 0.502641 +74.991562 20.609838 +79.95787 7.266362 +80.965553 0.797095 +85.030121 1.124548 +95.952751 45.728554 +96.918922 0.743437 +96.946449 1.19243 +96.960419 100 +96.974007 0.77901 +97.002014 0.704946 +97.959877 0.654803 +98.95607 0.671635 +101.024918 0.930717 +127.924805 0.764785 +128.932724 0.479643 +138.971054 0.477317 +178.037064 4.771586 +195.032822 0.4902 +224.006363 0.551647 +226.988083 1.521855 +259.013397 4.447974 +274.99054 3.589438 +291.605194 0.444275 +299.079102 1.139502 +420.047089 5.954006 +421.04837 0.819375 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +299.07251 42.749749 +420.046692 100 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +291.592773 0.847073 +299.072388 1.443399 +420.046844 100 +421.049866 3.897322 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.991577 4.432182 +79.957878 1.86089 +85.029892 0.551919 +95.952751 8.137112 +96.918732 0.548837 +96.946487 0.584291 +96.960457 57.204602 +98.956329 0.582055 +178.037033 1.516772 +195.032516 0.569714 +226.987427 0.726117 +227.02388 1.089727 +259.013763 2.610153 +274.990326 1.588502 +299.065765 0.850256 +419.922913 0.577319 +420.047028 100 +421.049652 15.918119 +422.043427 3.399124 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +96.96035 2.495831 +299.07074 0.797849 +419.923584 0.531949 +420.046509 100 +420.170807 0.577194 +421.049164 15.752434 +422.04187 1.18428 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +50.31971 0.134936 +58.544979 0.140205 +58.718433 0.141618 +65.141144 0.127574 +69.033852 0.24071 +73.92807 0.153144 +74.784492 0.383218 +80.315208 0.142653 +81.033546 0.388829 +81.435776 0.145641 +82.841942 0.133434 +85.028519 2.370102 +86.648613 0.140721 +87.045197 0.208464 +97.028481 2.627477 +99.04438 0.384488 +103.944206 0.144596 +105.384834 0.130713 +109.028496 0.907465 +109.71714 0.186304 +113.215996 0.164542 +127.03907 1.06778 +137.786331 0.135709 +141.76088 0.14016 +164.671387 0.139502 +188.103027 0.163827 +216.862167 0.12735 +234.654724 0.134958 +237.754166 0.135272 +273.104736 0.140867 +275.999268 0.129756 +276.690247 0.154348 +291.597992 0.384847 +292.551636 0.147375 +299.136871 0.688386 +302.828705 0.221807 +302.975037 0.527451 +302.997101 0.451272 +303.050293 100 +303.123047 0.500558 +303.281158 0.337884 +304.053772 5.152571 +321.83905 0.179853 +370.988556 0.150634 +381.821777 0.155393 +427.10379 0.152539 +464.212433 0.13938 +537.937866 0.158137 +751.726501 0.136946 +933.666443 0.162029 +957.904968 0.173865 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +299.065033 4.769757 +420.046783 100 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.991486 0.732923 +95.952606 0.742304 +96.960472 9.735211 +259.012634 0.542659 +299.07254 0.721056 +419.669769 0.498005 +419.920166 0.667521 +420.046967 100 +420.152374 0.492388 +421.049377 17.65109 +422.043243 3.83073 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.991425 2.109008 +79.957886 0.733564 +95.952484 2.684977 +96.960258 25.529349 +178.036713 0.580643 +227.023849 0.420582 +259.013092 1.05587 +274.990082 0.686628 +291.631165 0.421005 +299.059204 0.711846 +419.669556 0.428099 +419.92215 0.613886 +419.964172 0.547294 +420.046173 100 +420.153442 0.529092 +421.048798 17.103586 +422.041931 3.909479 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.991539 10.578513 +79.957886 4.330102 +80.965363 0.851169 +85.029991 1.036345 +95.952698 19.151807 +96.918907 0.873194 +96.947723 1.030767 +96.960411 100 +96.974487 1.230587 +97.00219 0.92064 +145.050476 0.73461 +178.036987 3.277369 +195.034058 0.890371 +226.988144 1.389609 +227.023102 1.500572 +242.017395 0.900741 +259.013336 4.450712 +274.990234 4.003254 +299.06604 1.091202 +340.091034 0.783738 +420.046875 84.67224 +421.049561 13.037537 +422.041595 1.435501 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044643 3.713126 +88.039398 3.264735 +106.043022 0.502629 +106.043861 0.528732 +106.046265 0.959381 +106.047165 0.664993 +106.049957 100 +106.052902 0.735356 +106.053925 0.466042 +106.054543 0.680612 +106.055428 0.572588 +106.056183 0.574272 +106.057816 0.482035 +299.187469 0.400157 +299.20993 0.559144 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +291.625519 62.06645 +299.088562 100 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +69.033524 0.281775 +74.78653 0.28525 +81.033432 0.471935 +85.028549 2.772449 +87.044647 0.177162 +97.028419 2.654952 +99.043915 0.419695 +109.028427 1.042115 +127.039024 1.088667 +137.023621 0.394325 +153.018295 0.323007 +165.0186 0.410408 +229.050049 0.361362 +257.044373 0.390625 +285.039185 0.319727 +291.615753 0.256136 +299.146088 0.574338 +302.827637 0.171471 +302.962585 0.281768 +302.984711 0.49952 +303.050323 100 +303.103088 0.402019 +303.126984 0.566643 +303.238678 0.15382 +303.282837 0.379962 +304.053619 13.819685 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044659 75.631579 +88.039482 100 +299.186584 8.105117 +299.19931 7.726879 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +74.787773 0.826577 +188.104309 0.572503 +291.599274 0.700457 +299.150513 1.555949 +303.050323 22.899102 +304.054108 2.906978 +335.156982 0.427073 +449.109009 100 +450.112122 17.239064 +465.103149 0.937235 +611.162354 27.845805 +612.165039 6.397413 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044651 68.651588 +88.039459 77.760618 +106.050011 100 +299.191528 6.20616 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044632 44.760496 +88.039444 68.435624 +106.050003 100 +299.194366 4.27296 +299.204285 4.898536 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044659 55.110192 +88.037979 4.156192 +88.039452 60.808237 +106.050018 100 +299.178619 3.803234 +299.19104 4.357732 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044632 37.404812 +88.039459 64.393585 +106.04998 100 +299.189301 11.345216 +299.19812 14.115556 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +74.991615 31.365407 +79.957954 5.790371 +95.952805 36.965239 +96.960464 100 +134.028473 5.034583 +179.997849 3.491254 +259.013824 4.486667 +274.990906 4.93656 +376.039062 32.281122 +377.042664 2.934264 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044655 100 +88.039375 60.351062 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +74.991646 40.009536 +79.958 7.373695 +95.95285 53.818687 +96.96051 100 +134.028641 5.486999 +376.039124 7.297993 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +74.991615 37.159541 +79.957932 6.610825 +95.952812 46.504662 +96.960487 100 +134.028519 5.648614 +274.990631 4.586818 +376.039032 17.180442 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044689 100 +88.039505 95.019253 +106.049942 36.067748 +299.179321 61.432717 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044651 4.465782 +88.039436 4.61431 +106.046371 0.615917 +106.047127 0.764225 +106.049988 100 +106.054565 0.742022 +106.05703 0.644122 +299.217987 0.927353 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044655 92.876921 +88.039436 78.983247 +106.050003 100 +299.187622 15.744938 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044647 100 +88.039337 67.65669 +299.184204 64.443201 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044643 81.982148 +88.039406 100 +106.04995 77.032307 +299.179321 25.861465 +299.198975 20.019343 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044628 3.704946 +88.039413 3.934183 +106.042168 0.624503 +106.043861 0.523658 +106.044693 0.531344 +106.045517 0.601563 +106.04644 0.552223 +106.047157 0.912432 +106.049965 100 +106.053665 0.978259 +106.054649 0.507859 +106.055389 0.541532 +106.057037 0.496687 +299.20462 0.675132 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +376.03891 100 +377.041595 11.374434 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +74.770248 0.657108 +74.991615 3.467768 +79.957893 1.080797 +95.952713 6.625909 +96.96048 40.697243 +134.028702 1.639032 +179.997635 1.456829 +195.03331 1.294135 +198.007446 1.179952 +259.013245 2.235389 +274.990387 1.70857 +291.648285 0.725241 +299.086761 1.219331 +376.038757 100 +377.041504 2.708597 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +71.014473 1.540306 +74.991585 56.810838 +79.957893 9.383494 +80.965782 2.25228 +85.029846 1.152051 +95.952766 69.35595 +96.946426 1.180922 +96.960388 100 +101.024712 1.340289 +134.028519 6.00372 +179.997955 2.586825 +259.013763 3.417304 +274.990631 2.756981 +376.038147 1.96511 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +376.038727 100 +377.04129 7.276383 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +376.038727 100 +377.041229 10.579904 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +376.038849 100 +377.041443 12.309198 +378.033539 0.821001 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +96.960632 3.356961 +376.038666 100 +377.041077 14.841198 +378.034424 4.506347 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +74.767563 0.439127 +74.991623 3.483251 +79.958 0.583508 +95.952621 3.197557 +96.960457 22.785073 +134.028625 0.827905 +179.996445 0.657374 +227.023727 0.477895 +259.013763 1.358707 +274.991089 1.003346 +299.071716 1.005618 +375.930511 0.566265 +376.03891 100 +376.146484 0.469119 +377.042084 4.30072 + +# SampleName = trans-Zeatin-7-glucoside +# InChI = InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = HTDHRCLVWUEXIS-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4827.890544000013 +# MSLevel = MS2 +# IonizedPrecursorMass = 387 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111110101111011111111111000000000000000000000000000 +136.061539 0.96259 +137.06781 4.615582 +148.061508 0.474827 +188.100693 0.943094 +189.106979 0.778417 +207.139938 5.83627 +224.144333 0.450747 +225.100967 0.435201 +225.139191 0.362831 +225.142365 0.670032 +225.150162 100 +225.160294 0.507285 +225.198822 0.470934 +291.527985 0.351705 +297.278564 0.460426 +299.111237 0.785137 +299.123718 0.306059 +386.29541 2.749467 +387.183838 0.572483 +387.202789 33.35348 +387.232513 0.744833 +387.246185 0.617742 +387.270599 0.432882 +387.288147 0.91019 +387.297485 1.175024 +387.365631 0.418238 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +74.769722 0.459377 +74.991539 1.27901 +95.952812 1.075012 +96.96048 10.676704 +259.013123 0.595031 +274.988892 0.431054 +299.079956 0.844398 +375.719604 0.52348 +375.943542 0.422142 +376.03894 100 +376.104553 0.405071 +376.144409 0.532424 +377.041382 4.014608 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +376.038177 100 +377.040741 10.862093 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.767204 0.604789 +74.9916 11.628174 +79.957932 7.138653 +85.029976 1.18303 +95.946098 0.499195 +95.952774 47.973508 +95.965576 0.560333 +96.91877 0.764842 +96.946686 1.107515 +96.951286 0.498648 +96.960457 100 +96.973633 1.079367 +97.001305 0.725527 +97.959442 0.58348 +121.955727 0.548765 +127.924797 0.945857 +128.932892 0.727312 +227.022385 0.643468 +235.05545 3.152154 +259.013641 3.916344 +274.990387 3.784079 +290.987427 0.669023 +291.641693 0.67256 +299.070221 1.188221 +477.065491 6.917209 +478.06665 1.328578 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.764168 3.094918 +291.600464 3.106532 +299.055573 7.938458 +477.064117 100 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +71.014313 0.646413 +74.768196 0.756447 +74.991554 19.490836 +79.957848 10.109899 +80.965675 0.845786 +85.029778 1.015008 +95.93895 0.669786 +95.952728 72.05891 +95.966499 0.661052 +96.918625 0.814454 +96.946793 1.055648 +96.951485 0.549904 +96.960403 100 +96.974281 0.933618 +97.002136 0.670858 +97.960251 0.547812 +101.025154 0.758559 +127.925064 0.743087 +138.970886 1.119681 +235.055405 2.70127 +259.013428 3.459659 +274.990265 2.855583 +291.585022 0.666921 +299.072479 1.20077 +477.072601 0.663121 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.764404 1.146355 +74.991539 22.263062 +79.957848 10.388461 +80.965439 0.826183 +85.030075 1.151104 +95.938927 0.895721 +95.952682 80.698344 +96.919601 0.940453 +96.946411 1.098224 +96.960403 100 +97.001541 0.923721 +97.959763 0.875637 +127.924828 0.922108 +138.970612 1.512046 +235.056274 2.689624 +259.013977 2.668921 +274.989441 1.954303 +291.59317 1.219639 +299.056885 2.127619 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.762321 2.238445 +291.593262 2.088087 +299.048492 4.461528 +477.063873 100 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.763763 2.507571 +74.991547 22.042424 +79.957733 10.389781 +95.952621 84.646161 +96.960396 100 +235.055008 3.11569 +259.014435 2.505746 +291.603027 2.801478 +299.05719 6.68738 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +71.014244 0.479311 +74.764008 0.538603 +74.991524 17.810837 +79.957878 9.390613 +80.965935 0.840446 +85.030014 1.23178 +95.91198 0.53511 +95.940094 0.556948 +95.952721 66.042213 +95.966492 0.708412 +95.993965 0.400836 +96.918945 0.838375 +96.947601 0.78848 +96.951866 0.641815 +96.960381 100 +96.974419 1.109191 +97.00206 0.748952 +97.959862 0.649719 +98.955994 0.501318 +101.024803 0.688727 +127.924606 0.817355 +128.932205 0.736557 +138.971588 0.713115 +188.108124 0.408472 +202.033997 0.411942 +235.055283 3.080616 +259.013367 3.229259 +274.990356 3.488693 +284.005707 0.501876 +291.633148 0.600836 +299.057739 1.124973 +477.06369 1.151748 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.765862 37.534198 +299.062622 100 +477.063873 70.359132 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.764359 5.069148 +291.562256 4.799537 +299.056519 10.012866 +477.064362 100 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.763977 10.562685 +291.598633 10.557058 +299.058868 20.102792 +477.06488 100 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.760475 2.669772 +95.952751 2.678173 +96.960495 15.770892 +291.585968 2.54244 +299.042236 5.19808 +477.064819 100 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.764549 0.673577 +74.991531 9.291052 +79.957886 4.40522 +85.029793 0.975976 +95.952682 33.036104 +96.919189 0.739056 +96.946556 0.884467 +96.960396 100 +96.973923 0.798185 +97.002228 0.666751 +97.960159 0.648001 +121.955627 0.617305 +195.0336 0.823917 +227.023575 1.300349 +235.055374 2.916494 +259.013275 3.327023 +274.990265 3.423462 +290.984863 1.676661 +291.563446 1.061934 +299.055939 1.565088 +477.064667 35.136574 +478.068451 6.518131 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.764046 0.791878 +74.991547 6.623445 +79.957848 4.146995 +85.030434 1.276996 +95.952682 26.534806 +96.960388 100 +121.954765 0.975669 +195.031372 0.797182 +227.02356 1.577686 +235.055511 2.397118 +259.014008 3.372985 +274.990906 3.777095 +290.984344 2.297727 +291.574768 0.945809 +299.056396 1.798695 +477.064728 72.55981 +478.068054 13.891458 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.767265 30.760213 +96.960701 33.76226 +291.58847 28.330231 +299.069366 62.863594 +477.063751 100 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005227999963608454 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.16155 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +96.537315 7.674067 +96.579926 8.156094 +97.351776 7.060995 +98.354996 6.817916 +99.210602 7.433463 +100.13295 7.553601 +102.836815 7.307171 +106.911621 7.341626 +107.49015 8.609434 +109.637444 8.801032 +109.712868 20.556229 +110.550537 8.712682 +112.53299 6.967395 +114.529243 8.309931 +115.053078 7.416728 +118.101685 7.501885 +122.3367 6.858347 +127.299553 8.794168 +130.049271 8.396387 +131.106918 7.823181 +131.154633 7.386432 +136.910583 7.092877 +138.650238 7.549275 +139.600998 6.800657 +145.885452 7.233042 +146.108658 7.931938 +152.256348 8.873703 +153.146484 8.683639 +153.356506 8.56344 +154.238327 9.144555 +155.50528 8.245653 +164.435089 8.742289 +165.715225 9.691401 +167.688644 8.63123 +168.525024 7.690276 +169.421906 7.806332 +182.95369 7.825729 +187.697495 7.747962 +188.018738 19.626128 +189.298935 7.339589 +196.64682 8.307853 +202.614746 7.599353 +204.583084 7.769161 +209.672867 6.906756 +213.255524 9.31419 +214.318741 8.934247 +214.817581 7.326943 +218.070892 7.998566 +220.118851 79.135443 +227.179779 8.32127 +227.952637 8.478346 +236.986252 7.757757 +237.142227 7.746895 +242.471436 8.235885 +245.445053 7.494686 +253.433685 7.695331 +254.424942 7.912592 +260.968597 8.436521 +262.20813 7.340448 +281.34201 6.922664 +291.56424 23.240559 +291.574188 21.716087 +298.210632 9.526846 +299.079254 19.25984 +299.105103 100 +299.121765 9.360087 +299.130554 15.155434 +301.658661 7.461415 +306.864899 8.249891 +315.605835 6.711913 +318.350708 7.951411 +320.591187 7.484198 +322.675354 8.710122 +330.841064 8.098358 +333.037659 7.95627 +339.208313 9.024382 +340.731628 8.082092 +353.738037 6.942743 +361.180756 9.708864 +365.963104 7.884066 +367.426514 7.39703 +383.770142 8.133019 +396.218689 7.653413 +397.164642 8.210254 +397.782837 8.72453 + +# SampleName = Gentiobiose +# InChI = InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = DLRVVLDZNNYCBX-LIZSDCNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.10544 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +185.041199 0.913775 +203.052597 2.804423 +245.063171 11.503417 +275.073975 28.103522 +305.084106 100 +335.094238 1.076702 +347.09494 3.096942 +365.105103 12.56683 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.763763 51.148933 +291.612976 62.495784 +299.054871 100 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.764473 0.518857 +96.960381 2.378767 +291.626526 0.438619 +299.059021 0.883815 +405.894989 0.437448 +405.927795 0.484842 +406.031555 100 +406.152893 0.534412 +407.034424 6.415054 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +71.014366 1.027352 +74.991425 35.399065 +79.957726 9.871753 +80.965599 1.439394 +85.029808 1.22748 +95.952568 62.066109 +96.946182 1.176601 +96.96019 100 +96.974159 1.111773 +101.024567 1.049206 +127.92485 1.018621 +138.970901 1.055267 +164.021118 3.720999 +212.97197 1.292374 +259.013092 4.262032 +274.98999 2.598683 +299.073212 0.983046 +406.030823 1.39179 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.763252 0.45753 +291.620514 0.470572 +299.054871 0.949382 +405.966949 0.501285 +406.031281 100 +406.152191 0.530417 +406.388916 0.468293 +407.034058 8.075772 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +96.960457 1.088192 +405.912384 0.608159 +406.031555 100 +407.034058 16.568914 +408.027771 4.532208 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.9916 0.774077 +95.952614 0.708994 +96.960426 9.593433 +299.059479 0.543387 +406.031372 100 +406.151978 0.573558 +407.034027 14.568832 +408.02771 2.039004 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +71.014557 0.659565 +74.99144 26.773656 +79.957771 7.277998 +80.965698 1.441869 +85.029716 1.390725 +95.952568 46.214407 +95.959564 0.6969 +96.919724 0.711773 +96.946373 0.886529 +96.952118 0.886255 +96.960274 100 +96.967415 1.50376 +96.972427 0.73337 +127.924065 0.711825 +164.021072 4.355504 +195.032898 0.858431 +209.990463 0.742719 +212.972076 1.630931 +259.013092 5.332613 +274.989868 3.742785 +291.624207 1.076637 +299.070343 1.698618 +406.030792 8.376282 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +405.910645 0.790643 +406.030914 100 +407.033356 15.533751 +408.027069 2.260413 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +299.05722 0.535142 +405.924652 0.577362 +405.969086 0.562631 +406.031372 100 +406.151215 0.673872 +407.033844 15.537741 +408.027496 2.463263 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.991669 2.350159 +79.957939 1.184796 +95.952782 5.898631 +96.960518 40.546483 +164.021729 0.931533 +228.000504 0.655984 +259.014252 1.969863 +274.990509 1.212099 +299.06369 1.362589 +406.031494 100 +407.034058 6.638797 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080833 100 +118.06501 56.760273 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080879 100 +118.064934 72.816414 +299.225189 50.729109 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080902 100 +118.064903 81.066689 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080879 100 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080887 100 +118.065018 52.079646 +118.086105 36.831862 +299.240143 35.096897 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080887 100 +118.065025 72.415125 +299.217255 75.325953 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080894 100 +118.06498 73.597036 +299.235931 38.007193 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080788 25.528448 +118.064941 20.827793 +118.074684 5.571991 +118.08606 100 + +# SampleName = 6a_Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 +# InChIKey = VHRSUDSXCMQTMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599400000482092 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.21726 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +67.0551 1.73879 +69.0332 1.37687 +69.0689 1.25282 +71.0494 1.83504 +79.0553 3.3753 +81.0701 4.09389 +83.0494 1.56858 +91.0539 5.02491 +93.0704 7.29871 +95.0495 1.3197 +95.0856 4.524 +97.0658 2.35431 +99.045 1.4684 +101.0595 1.12457 +105.0699 11.28508 +107.0501 1.01705 +107.0859 11.4503 +109.0648 3.27826 +109.1016 5.38421 +111.0441 1.599 +111.0818 1.66876 +115.0521 2.25885 +117.0697 4.67611 +119.0863 10.62418 +121.0649 33.96276 +121.1014 3.55625 +123.0805 3.35694 +125.0603 2.28586 +128.0627 1.21584 +129.0701 2.84291 +131.0854 8.07501 +133.0639 3.14188 +133.1016 9.66168 +135.0806 75.37372 +137.0605 2.99764 +137.0985 2.28718 +139.0761 2.23813 +141.072 1.94047 +142.0793 1.74167 +143.086 6.22869 +144.0948 1.04563 +145.0652 8.81196 +145.1019 9.29714 +146.0726 3.29137 +147.0806 14.33255 +147.1189 2.08917 +149.0954 6.92893 +151.0751 1.46604 +155.0835 2.30711 +157.1002 4.56334 +158.0721 4.63677 +159.0804 28.79622 +159.1184 4.46105 +160.0873 3.33333 +161.096 100 +163.111 1.67008 +165.0903 4.34041 +167.0889 1.72331 +169.1019 2.48335 +171.0799 8.82245 +171.1177 3.00288 +172.0876 5.58878 +173.0962 22.00105 +173.1336 2.5101 +175.113 7.9124 +177.0914 5.33438 +179.0914 1.69053 +181.1013 2.69342 +183.0861 2.39077 +183.1155 2.51429 +184.0882 1.53973 +185.0963 73.90506 +186.1031 1.74639 +187.1117 47.23315 +189.0907 9.82429 +189.1282 2.10018 +191.1007 1.11303 +193.1018 5.60451 +194.1068 1.07763 +195.0804 6.39129 +195.113 2.62523 +196.0887 6.11854 +197.097 9.39156 +198.1054 1.78495 +199.1118 13.20745 +201.1274 3.94702 +203.1 1.01442 +204.0914 1.03147 +205.1046 1.79045 +206.1109 1.44401 +207.1172 3.80803 +208.089 3.82901 +209.0966 19.75085 +210.1036 7.48492 +211.1114 60.21505 +212.1201 2.40624 +213.1272 16.23394 +217.102 1.15945 +218.1113 1.36612 +219.1165 3.12615 +220.1211 3.34907 +221.0975 3.05796 +221.129 2.49856 +222.1037 9.45974 +223.1122 20.77891 +224.1196 9.40467 +225.1275 16.33622 +226.1322 1.64123 +227.1031 1.1369 +227.1421 5.93758 +229.1157 1.46892 +231.1324 5.11933 +233.0932 1.60477 +233.1319 3.71099 +234.1028 2.73276 +235.1179 13.72148 +236.1193 8.41595 +237.1267 30.39601 +238.1342 13.55101 +239.1425 12.75111 +240.1506 2.738 +241.1529 2.70391 +243.1205 1.32258 +245.0956 2.97404 +246.1053 3.61657 +247.1125 3.73721 +248.1194 4.99607 +249.1276 11.15132 +250.1343 4.94361 +251.1417 29.42565 +252.1486 1.73853 +253.158 43.37792 +255.1717 3.67427 +259.1129 3.60871 +260.1199 2.77734 +261.1277 8.31891 +262.1344 4.96459 +263.1421 10 +263.1769 3.85523 +264.1373 5.49698 +265.1584 28.84868 +266.1401 1.47391 +267.1367 4.76528 +269.145 1.75033 +273.1266 4.52924 +274.1348 3.42775 +275.1473 3.75295 +276.153 1.35379 +277.158 6.60635 +278.1654 4.31681 +279.1677 20.28586 +280.1822 27.77341 +281.1883 3.51167 +285.1523 1.32835 +288.1516 5.29767 +290.1661 1.26174 +291.1701 5.12982 +293.1813 7.39575 +297.1489 3.48544 +303.1747 7.89667 +306.1592 1.53134 +308.1778 1.67349 +309.183 3.16549 +311.171 1.17047 +321.1822 3.87097 +339.2004 1.69106 + +# SampleName = 2-ACETYL-10-(3-DIMETHYLAMINOPROPYL)-PHENOTHIAZINE +# InChI = InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3 +# InChIKey = NOSIYYJFMPDDSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.659675999997944 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.15322 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000011000011000110100001000010110001001001100110101110010000000001011001101101111011111010111111000000000000000000000000000 +58.0647 42.4486 +86.0964 100 +206.095 3.28692 +207.1056 1.65234 +211.0451 1.65981 +212.0532 5.85327 +222.091 22.70093 +236.0524 3.43364 +238.0704 1.44766 +239.0758 17.19626 +240.0838 5.21308 +241.0554 5.41869 +254.0627 34.71963 +282.0947 2.18131 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6619640000167237 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.11380 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0496 100 +58.0646 5.096 +68.0491 3.2067 +77.039 2.73386 +83.0609 39.24632 +85.0766 18.43342 +94.0658 52.39992 +95.0489 1.1203 +104.0501 16.88113 +106.0661 1.11315 +111.056 8.59681 +118.0662 5.77819 +120.0453 1.09375 +128.0497 3.86642 +130.0655 5.38705 +132.0435 2.19158 +132.081 4.31883 +142.0645 1.48591 +144.0757 1.36642 +145.0762 10.529 +146.0602 24.21364 +158.0602 6.11315 +159.0917 41.90155 +160.0843 2.73284 +161.0867 1.13256 +169.0762 1.22958 +170.0616 1.12745 +172.0633 2.5817 +173.0715 5.38705 +185.0721 1.74632 +187.0872 13.4906 +188.0827 2.09661 +189.09 11.41748 +204.1134 13.20466 + +# SampleName = 2-ACETYL-10-(3-DIMETHYLAMINOPROPYL)-PHENOTHIAZINE +# InChI = InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3 +# InChIKey = NOSIYYJFMPDDSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.659675999997944 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.15322 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000011000011000110100001000010110001001001100110101110010000000001011001101101111011111010111111000000000000000000000000000 +58.0647 12.86427 +86.0966 100 +239.0766 5.4358 +240.0839 6.54691 +254.0629 14.67066 +282.0947 6.23087 +327.1528 68.62941 + +# SampleName = 2-ACETYL-10-(3-DIMETHYLAMINOPROPYL)-PHENOTHIAZINE +# InChI = InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3 +# InChIKey = NOSIYYJFMPDDSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.659675999997944 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.15322 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000011000011000110100001000010110001001001100110101110010000000001011001101101111011111010111111000000000000000000000000000 +86.0967 1.68567 +327.1506 100 + +# SampleName = 6a_Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 +# InChIKey = VHRSUDSXCMQTMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599400000482092 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.21726 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +135.0804 1.53615 +161.0958 2.96149 +185.0961 1.23649 +187.1111 1.46351 +251.1418 1.79595 +253.1579 3.19966 +277.1572 1.46284 +279.1711 3.76351 +281.1871 1.21791 +293.166 5.96284 +297.1746 2.08277 +303.1726 3.9223 +309.1852 1.46419 +311.1982 1.17027 +321.1842 14.1723 +339.1953 35.94595 +357.2061 91.25 +375.2159 100 + +# SampleName = 6a_Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 +# InChIKey = VHRSUDSXCMQTMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599400000482092 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.21726 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +81.0704 1.36308 +85.0655 1.31193 +93.0706 2.4734 +95.0855 2.27366 +97.0648 2.15046 +99.0447 1.80754 +101.0603 2.04592 +105.0711 2.31286 +107.0858 4.82733 +109.0627 1.19619 +109.1015 3.93877 +111.0418 1.69703 +111.0812 1.31324 +115.0712 1.26918 +117.0627 1.38044 +119.0854 3.49449 +121.0654 12.76087 +121.106 1.53985 +123.0789 2.4342 +125.0602 2.82061 +127.0743 1.25126 +129.0685 1.10398 +131.0862 3.48889 +133.1008 5.0868 +135.0806 56.74818 +137.0568 1.39854 +137.0954 2.63207 +139.0752 3.09128 +143.0838 2.35766 +145.0598 1.55572 +145.0996 6.59884 +147.0815 11.48591 +147.1244 1.01605 +149.0961 10.43681 +151.0762 2.59847 +153.0918 1.37222 +155.0729 1.67967 +157.0948 1.75359 +159.0812 13.42729 +161.0965 98.8613 +163.1102 2.77394 +165.0914 10.85122 +167.1063 1.68415 +169.0979 1.37708 +171.0765 1.61994 +171.1089 4.16464 +173.0976 14.14971 +175.1116 9.17864 +177.0921 6.91245 +179.1065 2.21393 +183.1022 5.03267 +185.0963 61.91898 +187.1117 47.60127 +189.0935 10.26134 +191.1105 3.18835 +193.1128 1.08419 +195.105 1.97685 +197.098 3.52249 +199.1122 10.60668 +201.1262 7.4034 +203.1296 1.96752 +205.1209 1.77375 +209.099 4.48945 +211.1115 30.40881 +213.1264 18.57756 +215.1325 2.5518 +219.134 1.45175 +223.1123 9.34852 +224.1173 1.55255 +225.1273 11.99739 +227.1395 9.19918 +229.1243 1.86056 +231.1368 12.00112 +233.1222 1.61042 +235.1125 7.77114 +236.1193 1.24155 +237.1267 30.59548 +238.1345 3.24622 +239.1412 15.90069 +240.1508 1.68023 +241.1545 6.93112 +243.122 1.0056 +245.1153 1.09296 +247.1132 2.11686 +248.1185 1.43868 +249.1285 10.92589 +250.1323 1.18592 +251.1418 41.87045 +253.1579 100 +255.1727 12.99981 +259.1207 1.66586 +261.1272 10.34908 +262.1349 2.69554 +263.1443 13.82304 +264.14 1.86858 +265.1549 12.80194 +267.1399 12.01605 +269.1518 4.55852 +273.132 1.38305 +274.1358 3.45343 +275.1472 7.07672 +277.1578 21.95259 +278.164 4.99907 +279.1676 66.97779 +280.1805 36.12096 +281.1887 19.56319 +283.1451 1.26395 +285.1519 2.75714 +288.1489 6.12283 +290.1665 1.65111 +291.174 15.43214 +293.1843 39.72373 +295.1683 4.93746 +297.155 20.53388 +299.1993 3.50943 +303.174 47.30259 +306.1624 2.28299 +308.1751 1.26993 +309.1848 15.44521 +311.1911 6.88258 +315.1572 5.014 +321.1854 66.15643 +327.1989 2.70861 +339.1952 54.65746 +357.2063 95.91189 +375.218 1.17118 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005135999998628904 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.03113 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +120.01123 4.665028 +122.026932 6.400913 +151.983383 100 +153.999008 39.936562 +177.999252 44.721307 +195.025726 35.20419 +205.994308 1.401807 +223.02063 1.997424 +224.004715 5.223034 +299.264526 1.741246 + +# SampleName = N6-Isopentenyladenine-7-glucoside +# InChI = InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = ORUWKZNXHJIZKV-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5822.805163999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 372 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111110111111011111111111000000000000000000000000000 +109.711853 0.833003 +110.362602 0.337335 +112.417068 0.318904 +121.336624 0.306932 +124.736366 0.364228 +125.311859 0.304148 +132.171326 0.386379 +161.872513 0.335303 +173.022339 0.301012 +175.134521 0.302446 +188.05864 0.744167 +197.626312 0.352044 +210.161667 1.239123 +211.923843 0.306964 +224.633087 0.316989 +282.25061 0.746527 +283.113434 0.30604 +283.262695 100 +283.332397 0.345643 +283.470154 0.345876 +287.24826 0.337878 +291.561066 0.70454 +291.567932 1.095177 +291.582581 0.538267 +299.078247 0.411014 +299.11203 3.407468 +305.948608 0.303318 +339.213684 0.4001 +339.265106 35.596407 +339.371918 0.308121 +340.268646 3.587441 +343.538605 0.322055 +353.637451 0.32717 +441.373718 0.387472 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005135999998628904 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.03113 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +74.023796 2.771482 +120.011223 11.042318 +122.02697 8.056949 +151.983368 27.795887 +153.998947 3.227167 +177.999054 4.029688 +195.025528 4.130791 +241.031387 100 +299.27948 3.356519 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +71.014336 0.537283 +74.991508 18.977384 +79.957817 8.390579 +80.965668 0.836834 +85.030022 1.18238 +95.912277 0.552713 +95.939163 0.549803 +95.945892 0.77523 +95.952675 59.148707 +95.966301 0.615427 +96.919205 0.862499 +96.946266 1.033308 +96.950783 0.630523 +96.960312 100 +96.969269 0.710181 +96.974068 0.959701 +97.001953 1.016502 +97.948227 0.505732 +97.959221 0.54282 +98.956001 0.650954 +101.024948 0.649383 +121.954941 0.473224 +127.924629 0.749084 +128.932816 0.553706 +138.970947 0.750597 +172.023056 1.126852 +195.033218 0.504433 +205.044327 5.423713 +206.048187 0.638344 +241.004333 0.561609 +253.996613 0.493165 +259.013367 4.69933 +274.990387 3.10326 +291.593262 0.4931 +299.073212 0.760959 +447.055573 2.548353 +448.058868 0.505217 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005135999998628904 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.03113 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +74.023758 10.871477 +120.01133 53.755458 +122.026962 27.684008 +151.983444 85.818854 +177.999176 9.858601 +195.025711 8.332448 +241.031372 100 +299.276917 6.951122 + +# SampleName = DP5 +# InChI = InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2/t6?,7?,8?,9?,10?,11-,12-,13-,14-,15-,16-,17?,18?,19?,20?,21?,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1 +# InChIKey = UUQINGLDFWYORW-WYJXGQBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 851.26391 +# NumPeaks = 133 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +103.787491 3.916198 +106.343422 3.725041 +109.710533 5.12833 +109.878792 4.949047 +110.829979 4.700113 +115.913651 4.63409 +130.441956 4.522047 +131.543945 4.768935 +147.641006 4.267563 +152.771423 3.751265 +162.324097 4.126709 +170.81337 4.273916 +177.039871 4.0665 +179.564713 5.137037 +187.878799 4.750608 +201.175018 4.066534 +203.051392 5.615592 +229.831924 3.872577 +305.084442 5.481355 +347.093201 28.504206 +347.781799 5.208355 +365.105377 39.742297 +366.115875 5.285629 +407.116821 5.272744 +437.121399 5.668099 +467.135406 7.828823 +479.402191 3.741661 +506.370331 4.178864 +509.146088 63.566149 +510.147644 10.653592 +527.156738 73.171105 +528.158875 12.5079 +569.178345 7.685585 +574.107666 4.527401 +583.175293 6.164068 +599.176392 9.155498 +628.801941 4.623114 +629.183594 8.446994 +630.205444 6.887678 +653.185913 8.779842 +671.199463 79.346988 +672.202271 25.834175 +673.201721 5.376998 +689.210144 82.819467 +690.212952 23.25007 +731.214783 9.076822 +761.229187 11.594856 +762.234009 8.424465 +791.235535 13.880296 +815.241882 6.23456 +833.251892 95.457987 +834.25531 29.504737 +842.250427 5.732175 +851.263062 100 +852.268311 29.410046 +853.266907 7.549323 +893.270203 13.30445 +918.972229 4.698657 +923.286804 29.452721 +923.779663 7.392092 +924.277771 9.703449 +953.291504 10.79575 +974.312073 4.739556 +977.322632 5.720067 +995.303955 83.4134 +996.304688 36.760511 +997.293762 8.900593 +1004.306396 13.785699 +1004.804321 13.758104 +1011.302612 5.252344 +1013.313416 78.358169 +1014.315369 33.74264 +1015.324829 9.997461 +1037.238403 4.971744 +1055.330688 7.124867 +1085.336548 43.782828 +1085.838379 16.490585 +1086.331543 19.331584 +1086.840942 6.508076 +1115.365234 8.088448 +1157.35791 68.152975 +1158.360962 31.735483 +1159.355835 13.504042 +1175.368652 75.220724 +1176.371338 36.282495 +1177.362061 14.269977 +1217.376953 11.897817 +1218.367188 7.846845 +1247.367188 13.550814 +1248.365967 8.405813 +1277.408813 10.826091 +1319.407349 60.65906 +1320.411865 34.202623 +1321.412964 10.425796 +1337.42395 67.502743 +1338.425903 43.817144 +1339.412231 7.828989 +1379.449585 6.836706 +1409.415771 9.820534 +1410.435791 6.897233 +1439.490967 8.024805 +1481.467651 39.283242 +1482.469604 24.161873 +1483.466797 6.413245 +1499.468506 52.191265 +1500.492188 28.816957 +1501.474609 15.697611 +1541.467896 10.775851 +1571.520264 9.234745 +1573.492676 5.759964 +1643.501953 21.892306 +1644.490845 12.8169 +1645.539429 7.942303 +1661.515259 35.360725 +1662.536865 20.089529 +1663.542847 6.780043 +1733.553467 10.087738 +1734.522583 7.677645 +1805.553467 15.565821 +1806.595459 6.719177 +1823.598877 22.84844 +1824.567139 22.888048 +1825.605835 11.045084 +1865.561157 4.933421 +1895.598877 5.336821 +1896.514648 7.42988 +1925.598389 5.627022 +1967.605225 8.25829 +1968.636841 7.261764 +1969.634521 5.586071 +1985.630981 28.988201 +1986.621704 21.145112 +1987.671021 13.996998 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005135999998628904 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.03113 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +74.006004 5.746427 +74.023804 6.606764 +120.011322 100 +122.026947 12.093776 +151.983444 19.887723 +299.272644 4.025047 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005135999998628904 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.03113 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +74.006004 5.496324 +74.023773 13.853559 +120.011276 100 +122.026917 36.131501 +151.983383 76.311389 +177.99942 7.11811 +241.031357 35.881728 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005135999998628904 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.03113 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +151.983398 3.738115 +153.998993 1.775723 +177.999252 1.23646 +195.025803 1.659997 +241.007935 0.450569 +241.010727 0.488041 +241.016571 0.540508 +241.019073 0.698128 +241.031479 100 +241.041748 0.682478 +241.045212 0.450328 +241.047775 0.457652 +241.05011 0.526366 +241.053131 0.418423 +299.287933 0.555111 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005135999998628904 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.03113 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +120.01123 1.816489 +122.026932 3.716631 +151.983383 10.48473 +153.998962 1.531638 +177.999115 1.52304 +195.025772 1.958989 +241.031448 100 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +447.053101 100 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005135999998628904 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.03113 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +120.011246 4.575352 +122.026939 5.843202 +136.972382 1.368549 +151.983353 100 +153.999008 41.643162 +177.999237 38.579703 +195.025757 34.736125 +205.994171 1.445653 +223.020493 2.366204 +224.0047 5.181083 +241.031326 57.705812 +299.288269 1.705099 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +96.960213 29.994489 +447.053345 100 + +# SampleName = Cystine +# InChI = InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +# InChIKey = LEVWYRKDKASIDU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005135999998628904 +# MSLevel = MS2 +# IonizedPrecursorMass = 241.03113 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000001001000101000010000000010000001100000000011101001010000101110100010100101111111010010000000000000000000000000000 +74.005981 6.883013 +74.023766 8.528282 +120.01133 100 +122.026962 21.816681 +151.983368 43.856353 +241.031372 6.906802 +299.282684 6.609484 + +# SampleName = N6-Isopentenyladenine-9-glucoside +# InChI = InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = XEHLLUQVSRLWMH-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5822.805163999988 +# MSLevel = MS2 +# IonizedPrecursorMass = 372 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111110111111011111111111000000000000000000000000000 +137.067719 5.430656 +148.061417 1.337884 +209.155441 0.503892 +210.161697 33.786051 +282.25061 1.034535 +283.193359 0.308164 +283.251648 0.362695 +283.262848 100 +283.274963 0.304565 +283.331757 0.37339 +299.122894 0.350034 +299.13269 0.574542 +311.166534 0.710334 +339.26532 19.064533 +340.268677 2.104335 +371.276672 0.415601 +372.214386 0.550064 +372.34668 8.127021 + +# SampleName = trans-Zeatin-9-glucoside +# InChI = InChI=1/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1/f/h17H +# InChIKey = VYRAJOITMBSQSE-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010544000019763189 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.17212 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111110101111011111111111000000000000000000000000000 +136.061462 7.700979 +185.081818 1.895613 +202.108521 2.716264 +220.071503 0.472984 +220.106888 0.311728 +220.109085 0.409524 +220.118637 100 +220.126266 0.559238 +220.12883 0.32378 +220.166138 0.516518 +298.114288 0.846293 +299.116028 0.52498 +380.125732 0.354333 +382.142395 0.595384 +382.171234 18.679042 +382.256042 0.405433 +382.299988 5.587031 +382.403351 0.33616 +382.439636 1.071066 + +# SampleName = Dihydrosphingosine +# InChI = InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +# InChIKey = OTKJDMGTUTTYMP-ZWKOTPCHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0034880000043813197 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.29080 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011100010000000010001101101110100010001011011000001100000001100111011111110010000000000000000000000000000 +237.222977 0.605637 +239.238495 37.806901 +247.243637 0.860511 +253.254059 1.289424 +255.233047 0.555833 +262.254913 0.667686 +264.270203 1.711747 +265.254242 8.45975 +266.059601 0.56471 +266.24942 100 +278.249725 0.688783 +280.265106 22.56382 +282.280701 35.437109 +300.29129 47.5632 +301.295258 0.62837 +308.259705 0.575019 +312.254669 0.593654 +324.254883 3.998703 +326.270386 3.467502 +344.281128 5.869599 + +# SampleName = N-6-(delta-2-Isopentenyl)adenosinehemihydrate +# InChI = InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = USVMJSALORZVDV-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -166.630151999982 +# MSLevel = MS2 +# IonizedPrecursorMass = 336 +# NumPeaks = 97 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001011110110110100011110011111110001000110100011001110011100011101011110111010111111011111111111000000000000000000000000000 +91.805771 0.372169 +92.469185 0.387708 +92.980156 0.375419 +94.310966 0.401244 +96.050438 0.528123 +96.554909 0.371435 +97.01403 0.398654 +97.282234 0.402075 +99.377701 0.383517 +103.792763 0.384768 +104.454445 0.439309 +105.850609 0.365774 +107.616325 0.360556 +107.617447 0.410292 +107.736732 0.388405 +107.987808 0.456412 +108.133629 0.361046 +109.043556 0.408508 +109.590591 0.399368 +109.712166 0.970788 +112.589233 0.421119 +113.33889 0.392557 +113.903175 0.413096 +114.539024 0.413316 +116.353096 0.455176 +116.448975 0.455138 +123.486977 0.410782 +123.608597 0.423876 +126.572479 0.360076 +130.966812 0.347364 +136.06134 8.69347 +137.28743 0.375699 +137.343887 0.375775 +138.66008 0.349653 +139.631699 0.358736 +140.312515 0.417593 +141.477615 0.431667 +146.348267 0.434263 +147.427612 0.419363 +148.061462 1.54417 +150.94838 0.434197 +152.448135 0.385058 +157.193863 0.443279 +157.948776 0.448118 +160.735153 0.489355 +161.871002 0.420797 +162.981812 0.389212 +168.866333 0.386222 +175.294617 0.445857 +182.6194 0.355547 +183.56543 0.402051 +185.265213 0.399409 +188.081284 0.896561 +188.476105 0.357369 +192.190109 0.46454 +200.257141 0.40221 +204.081451 0.519399 +204.123978 100 +204.16571 0.724844 +213.402267 0.395336 +224.865463 0.421139 +230.451614 0.443651 +231.774948 0.440239 +237.432007 0.435941 +237.688904 0.324192 +239.313126 0.368575 +240.346634 0.347152 +251.213486 0.393112 +254.368149 0.431446 +261.554962 0.354856 +265.014465 0.433267 +265.100006 0.475078 +289.330872 0.41605 +291.598358 1.174595 +291.611145 1.083428 +291.621368 0.459411 +291.629547 0.788176 +291.638947 0.415396 +293.436188 0.40469 +297.028351 0.358966 +299.115295 5.479119 +299.153137 0.520107 +302.737244 0.457612 +303.863617 0.39372 +310.768463 0.403997 +315.788116 0.424305 +321.008118 0.396104 +336.166046 12.480764 +336.184998 1.541158 +336.215546 0.450587 +336.257355 3.792188 +336.36908 0.472348 +339.19632 0.427901 +343.553558 0.493517 +370.454132 0.516768 +376.763031 0.348094 +385.447968 0.369855 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +95.952675 16.536195 +96.960426 72.869163 +447.054535 100 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.096558 60.643922 +132.102493 100 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.070366 0.457232 +86.092262 0.456269 +86.092697 0.606234 +86.093452 0.491328 +86.094475 0.776618 +86.096535 100 +86.098068 0.70644 +86.099304 0.606962 +86.099922 0.646185 +86.10112 0.478315 +86.131287 0.627586 +132.102554 7.048314 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +74.766579 0.810969 +74.991295 21.604793 +79.957581 8.404209 +80.965714 0.683448 +85.029831 0.774425 +95.944839 0.569045 +95.952393 65.192845 +95.966171 0.695013 +95.993629 0.522939 +96.91819 0.708793 +96.947144 1.024372 +96.960083 100 +96.973969 1.028108 +97.001472 0.881084 +97.958382 0.579132 +101.024338 0.754137 +128.931915 0.584279 +138.970688 1.146 +172.022095 1.234187 +205.043594 5.212245 +259.012207 3.930879 +274.989716 3.097491 +291.623749 0.742579 +299.067444 1.534341 +447.052612 1.288224 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.096542 87.369575 +132.102463 100 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065186 2.24047 +116.062187 0.446698 +116.063164 0.521234 +116.064018 0.459325 +116.065025 0.57718 +116.065964 0.615716 +116.06691 0.687777 +116.07032 100 +116.073334 0.402797 +116.074509 0.822668 +116.075325 0.594692 +116.076347 0.574488 +116.077232 0.449791 +116.078255 0.470567 +116.079193 0.455799 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.096611 18.068667 +132.090332 0.400921 +132.091461 0.425587 +132.092621 0.477809 +132.093719 0.473693 +132.094955 0.676722 +132.095993 0.521784 +132.097214 0.799836 +132.098373 0.772746 +132.102448 100 +132.106232 0.464162 +132.107483 0.742031 +132.108673 0.792987 +132.109695 0.510358 +132.110977 0.596841 +132.112091 0.507544 +132.113235 0.442346 +132.11557 0.41416 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065193 100 +116.070389 8.598177 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.096588 100 +132.102554 99.390541 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065163 34.274324 +116.070427 100 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002795999989757547 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.46852 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +209.139526 10.416004 +216.56459 9.851596 +220.616486 9.534624 +225.974335 8.132979 +242.047485 7.703345 +299.897369 8.004272 +319.856049 9.374768 +345.315948 8.981048 +421.360016 9.923456 +558.364685 10.597361 +576.372131 100 +689.931152 9.254024 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.070274 7.687752 +86.096565 100 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065178 100 +116.070503 79.875346 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065216 45.2004 +116.070518 100 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065155 100 +116.070496 33.95131 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065178 34.298251 +116.070465 100 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065231 16.413117 +116.070511 100 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.07032 6.708522 +86.096596 100 +132.102432 1.743506 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065216 26.082468 +116.070518 100 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065208 91.21891 +116.070564 100 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065247 2.33071 +116.062523 0.479989 +116.064384 0.483572 +116.066574 0.524254 +116.067162 0.600766 +116.070442 100 +116.07296 0.413968 +116.074722 0.516051 +116.075668 0.45755 +116.077515 0.495699 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065201 34.2148 +116.07048 100 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065186 34.382629 +116.070488 100 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.070229 8.169027 +86.096519 100 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065208 100 +116.070511 13.183327 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065208 100 +116.070549 55.315612 + +# SampleName = Glucoalyssin +# InChI = InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 +# InChIKey = HUCGRJSHMZWRQQ-LJBAHSCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0029999999355823093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.05678 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +450.056213 100 +451.058502 16.720523 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065201 2.200397 +116.062256 0.449947 +116.064079 0.488141 +116.065048 0.648065 +116.065971 0.62685 +116.06675 0.49922 +116.070351 100 +116.073654 0.525006 +116.074303 0.509159 +116.075363 0.546103 +116.076378 0.598209 +116.077263 0.521564 +116.079224 0.426696 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.09655 100 +132.102509 59.799775 + +# SampleName = D-(+)-Trehalose +# InChI = InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 +# InChIKey = HDTRYLNUVZCQOY-LIZSDCNHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 23 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.10544 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +109.709358 0.423025 +131.085861 0.404243 +185.041977 2.24239 +203.052689 100 +365.105255 1.965043 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002795999989757547 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.46852 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +261.672516 16.585808 +288.520966 14.777426 +339.204498 14.467126 +447.466187 14.787932 +545.029053 17.906268 +554.673706 15.875155 +576.373718 100 +621.173889 16.816672 +623.103516 15.002768 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +74.816216 4.541749 +84.044296 5.518979 +102.054863 7.584728 +130.049866 38.185885 +130.086182 7.504548 +131.0896 3.81544 +147.112671 14.075217 +148.042908 3.9937 +148.060379 100 +148.116165 10.518902 +173.885147 2.504614 +191.095535 2.481074 +208.016342 2.539845 +227.812195 2.420336 +291.593964 4.225408 +299.25296 3.865229 +299.261414 8.328601 + +# SampleName = Glucoalyssin +# InChI = InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 +# InChIKey = HUCGRJSHMZWRQQ-LJBAHSCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0029999999355823093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.05678 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +192.033249 3.742575 +386.058502 31.297935 +387.061859 4.900679 +435.033417 3.291547 +450.056549 100 +451.058777 18.379851 +452.052551 3.653623 + +# SampleName = Glucoalyssin +# InChI = InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 +# InChIKey = HUCGRJSHMZWRQQ-LJBAHSCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0029999999355823093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.05678 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +192.033112 24.1451 +386.058289 93.596391 +387.06134 9.557289 +435.033112 20.439719 +450.056427 100 +451.059082 11.490398 + +# SampleName = Glucoalyssin +# InChI = InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 +# InChIKey = HUCGRJSHMZWRQQ-LJBAHSCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0029999999355823093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.05678 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +386.059143 8.730808 +387.062256 1.398066 +450.057281 100 +451.059357 18.611387 +452.053284 3.594811 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +492.102325 100 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +492.103149 100 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +492.101807 100 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +492.102448 100 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +428.104858 6.242924 +492.102875 100 + +# SampleName = Erythromycin +# InChI = InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +# InChIKey = ULGZDMOVFRHVEP-RWJQBGPGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002795999989757547 +# MSLevel = MS2 +# IonizedPrecursorMass = 734.46852 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001010000000000110011101010110010010001001101110001011001100011100110111010110111010111111110111000000000000000000000000000 +208.798294 33.318009 +257.873779 22.895173 +267.360229 21.90923 +268.973694 27.750843 +429.597992 25.064576 +439.267242 27.239958 +506.177338 24.647185 +576.373169 100 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.06010 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +75.814644 0.063362 +83.980301 0.058538 +94.805817 0.058336 +111.007233 0.164131 +119.049294 0.136923 +121.027939 0.293957 +123.460205 0.059557 +129.070557 0.079788 +131.04895 0.097397 +133.028534 0.328831 +145.028381 2.650647 +147.043762 0.078714 +149.02327 4.09924 +152.810593 0.068813 +153.018127 14.558682 +154.021072 0.108126 +159.043991 2.654874 +165.018356 0.616319 +169.064941 0.419302 +173.059525 0.220086 +177.01889 0.077305 +181.066483 0.125416 +182.190948 0.066143 +185.059692 0.089962 +187.039001 0.910615 +197.059845 0.909437 +198.197968 0.059834 +199.075134 0.088033 +201.05452 0.288241 +203.070724 0.134946 +214.933609 0.087487 +215.070465 10.861258 +216.074966 0.159612 +225.05481 1.40008 +227.069763 0.345975 +229.049362 0.219313 +243.065567 8.411785 +244.068466 0.175969 +252.48764 0.058075 +253.049927 5.043898 +254.050476 0.125017 +270.568054 0.554059 +271.060364 100 +271.254486 0.345825 +271.557556 0.464594 +271.867859 0.219311 +272.063263 34.681989 +272.259583 0.110523 +272.558197 0.095113 +273.149231 0.065299 +292.158142 0.069795 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +234.080276 3.955491 +428.10495 27.296855 +477.079498 2.796789 +492.102844 100 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +145.051559 0.55777 +163.061554 0.708892 +186.095306 1.312579 +195.033508 0.511841 +206.049469 0.875234 +227.02356 1.354448 +232.06575 0.749118 +233.072998 1.090524 +234.080582 52.9204 +235.044434 0.549195 +235.083862 6.450266 +236.074509 0.747949 +241.001694 0.497442 +250.094147 3.33227 +259.013 8.620614 +266.052582 2.827871 +274.989838 7.304824 +275.991638 0.571006 +290.984772 2.129361 +291.569946 0.657463 +299.018311 1.194881 +299.044861 2.118112 +386.060822 0.682742 +428.10553 100 +429.108612 24.307743 +430.102753 4.416824 +477.079865 28.694454 +478.083191 7.473732 +479.076202 1.715632 +492.103424 51.60452 +493.105927 14.580061 +494.100494 4.041227 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +492.103149 100 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +135.970642 3.297229 +138.970947 5.514484 +186.095016 7.10424 +189.558594 1.963332 +202.089127 1.855135 +206.048248 4.966473 +212.310043 1.656692 +223.989502 1.840939 +234.080139 100 +235.082214 6.156191 +238.02124 1.98556 +250.092834 4.356164 +256.378052 1.861381 +259.012482 20.945156 +266.052551 6.514579 +274.989777 15.220879 +291.576111 4.052636 +299.015961 6.979614 +386.053497 4.1784 +400.078949 1.809627 +428.105042 14.152434 +435.837708 1.63778 +444.726227 1.924657 +475.559631 1.859128 +477.07782 14.250215 +481.753296 1.716981 +526.247559 1.822672 +527.920044 1.689411 +561.814453 1.716868 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +135.971222 1.698027 +138.970245 2.08794 +146.12558 0.954977 +151.357849 1.261727 +186.095505 4.695733 +188.404861 1.526539 +206.050278 1.932024 +234.080582 100 +235.083176 4.292004 +238.021484 1.501277 +239.726654 0.92296 +241.002533 1.57449 +250.093094 3.736787 +251.144592 1.16011 +259.012695 17.138617 +266.052429 6.095035 +274.989563 14.355808 +280.959961 0.997624 +290.904053 0.933654 +291.558228 1.432454 +291.579498 2.021893 +299.029236 3.254309 +386.060303 3.015897 +406.663605 1.153427 +428.105225 45.870969 +429.109863 3.388908 +477.079865 30.616538 +478.080414 2.27354 +492.10672 4.618974 +521.504089 1.173029 +551.129761 1.240036 +552.965332 0.957559 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +163.060272 0.418242 +186.095459 0.605262 +195.032669 0.570142 +227.022995 1.723116 +233.072906 0.885233 +234.080521 37.194089 +235.083694 4.613306 +236.074707 0.701663 +250.094009 2.277216 +259.012848 5.784713 +260.017548 0.420824 +266.052521 2.043594 +274.989868 5.028976 +275.992615 0.474759 +290.984467 2.858611 +291.5737 0.587457 +299.041382 2.06402 +314.075287 0.440892 +386.06311 0.434775 +412.149261 0.50723 +427.974487 0.484578 +428.105347 100 +428.178833 0.45653 +429.108368 25.961647 +430.102173 5.110552 +477.079651 21.804217 +478.082825 5.751443 +479.077545 1.563071 +491.944855 0.556119 +492.103333 89.181614 +493.105621 24.749537 +494.100067 7.833156 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +135.971695 1.292024 +138.970703 1.474386 +186.095886 4.222545 +206.04892 2.042138 +227.023224 1.213772 +232.063553 1.240257 +234.080704 100 +235.046539 1.635002 +235.083771 12.547904 +236.075638 2.340671 +238.021942 1.003451 +241.003357 0.977583 +250.094162 4.677144 +259.013 17.359452 +260.016754 1.336329 +266.052795 6.291884 +274.989868 14.609 +275.992004 1.086365 +290.985657 1.236289 +291.578827 1.122663 +299.040466 4.961099 +386.057739 3.053097 +400.073242 1.185509 +428.105591 70.261802 +429.108917 17.322833 +430.102692 3.427566 +477.079956 37.848529 +478.083191 8.78974 +479.075806 3.024182 +492.104584 12.293292 +493.107819 3.794673 +494.099182 1.308356 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2.8000016527585103E-5 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09134 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +50.518665 0.783304 +50.701893 0.739199 +52.910809 0.954366 +54.207413 1.101498 +63.042004 0.816918 +65.256874 0.795591 +78.648445 0.859191 +83.580536 0.961892 +86.779594 0.924315 +90.991165 0.823909 +93.002205 0.946302 +96.41893 0.842329 +96.960663 2.283326 +100.724876 0.762317 +114.727509 0.830994 +120.044235 100 +123.265991 0.725713 +124.966591 1.526321 +139.568161 0.82955 +144.080475 0.828671 +152.449646 0.87834 +154.387085 0.863449 +168.427841 0.839582 +172.450455 0.834539 +188.437393 1.084813 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +428.105682 55.234921 +492.10379 100 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +74.804146 0.508337 +84.769707 0.570968 +86.093735 1.237757 +86.09494 2.359133 +86.096344 100 +94.286476 0.504134 +132.101715 4.731901 +163.551666 0.608873 +165.35556 0.529502 +188.179993 0.530454 +212.025726 0.537585 +264.804077 0.552024 +299.217834 1.772252 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +135.971375 2.988876 +138.970459 3.548625 +186.095337 5.308865 +206.04953 3.881994 +234.08049 100 +235.083374 14.298752 +236.073898 1.849566 +238.021622 2.446586 +241.00351 1.835729 +250.094589 4.285725 +259.012726 21.249606 +266.052582 5.770629 +274.989716 15.151601 +291.590179 1.544094 +299.016846 2.989074 +299.048096 1.901349 +386.059082 3.775923 +428.105042 24.040809 +429.108734 6.002318 +477.079407 20.341286 +478.082947 5.048096 +492.109833 1.505864 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +153.618988 0.624472 +181.839813 0.526302 +186.095215 2.289844 +188.405487 0.593758 +190.411026 0.577589 +206.049393 0.8696 +225.858734 0.637907 +227.023453 2.087561 +231.258148 0.60855 +232.063904 1.426924 +233.071533 0.777401 +234.080429 78.276904 +235.083298 3.621257 +250.092896 3.563348 +259.01297 12.711299 +266.052673 5.092478 +274.989563 10.895543 +290.984283 1.920697 +291.57077 1.368926 +293.074707 0.652689 +299.024017 2.274201 +299.046661 1.498941 +312.87677 0.680142 +324.489685 0.617575 +344.003815 0.641621 +373.50766 0.604169 +386.058868 1.313733 +413.194763 0.631822 +428.105133 100 +429.108459 8.569132 +462.778412 0.541763 +477.079437 39.352948 +478.081818 3.34533 +492.103058 31.390832 +493.108459 2.700094 +510.434143 0.575623 +529.717407 0.591248 +592.805908 0.611962 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +72.768555 0.415147 +75.224609 0.417696 +76.144333 0.402106 +86.094551 1.543645 +86.096382 43.262602 +110.924026 0.426251 +132.094467 0.64938 +132.101944 100 +132.106003 0.520061 +132.10817 0.642482 +132.109238 0.499896 +158.98085 0.413572 +248.754471 0.410353 +256.379608 0.40539 +272.673615 0.404102 +278.489807 0.409583 +291.58902 0.443144 +299.221344 1.896691 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.069969 3.225743 +71.47625 2.964663 +74.807106 3.020229 +86.094757 3.785099 +86.096367 100 +137.812088 3.507384 +180.195618 2.922827 +222.979614 3.50044 +232.686783 3.151199 +299.220703 5.577598 +299.230408 3.77369 + +# SampleName = D-(+)-Galactose +# InChI = InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 +# InChIKey = WQZGKKKJIJFFOK-SVZMEOIVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 18 +# MassError = 0.008895999997093895 +# MSLevel = MS2 +# IonizedPrecursorMass = 198.09722 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000000001001100011000011110010010001011010101000111000000000000000000000000000 +50.63937 0.430489 +54.725361 0.522571 +56.229771 0.550493 +57.700428 0.44359 +57.830029 0.659683 +58.676918 0.498403 +61.027969 0.819615 +63.030521 0.545923 +64.204048 0.465229 +64.414452 0.551635 +68.446831 0.43222 +69.253075 0.471225 +73.028397 0.917564 +73.641304 0.518288 +74.342247 0.465422 +83.876175 0.519802 +85.028427 17.558168 +91.039017 26.036848 +92.690628 0.532824 +96.044258 0.822947 +97.028488 15.911634 +99.044006 1.720198 +100.70797 0.552523 +103.039131 3.172012 +108.680908 0.553456 +109.028946 0.893676 +109.709129 0.839487 +115.0392 2.464279 +115.885582 0.470536 +117.054047 1.185434 +127.039032 25.188048 +144.065613 6.158934 +145.049698 58.984255 +162.076065 6.039814 +163.060333 100 +166.782166 0.496935 +171.121078 0.555711 +175.875153 0.495624 +180.086746 18.012983 +197.096954 2.250581 +197.962784 0.641827 +198.097549 45.936297 +201.089111 0.500688 +230.179718 0.51123 +244.357346 0.550284 +271.936981 0.569434 +283.581512 0.540436 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.070038 2.998892 +74.803925 2.495082 +74.810097 2.059308 +77.061958 2.021638 +77.449837 2.071196 +86.094864 2.494894 +86.096405 100 +105.834656 2.239518 +128.17981 2.165475 +132.101898 20.421814 +137.849823 2.202115 +156.175339 2.106249 +162.071259 2.376973 +174.013535 2.111664 +178.189926 2.291213 +183.997665 2.092487 +217.561249 2.468143 +252.423019 2.05976 +276.126709 2.275222 +299.215179 5.690071 +299.226379 3.230383 +299.236908 5.418808 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +58.260151 2.208565 +69.07 2.966816 +75.734718 2.298109 +82.486366 2.256835 +86.094574 4.7137 +86.09639 100 +130.516327 2.429193 +132.101746 5.49096 +190.506989 2.233335 +191.767258 2.394246 +209.879135 2.192412 +214.034103 2.19432 +226.300278 2.297853 +259.850128 2.259896 +281.434662 2.359767 +291.567749 2.492481 +299.227753 9.441953 +299.231964 9.070055 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +62.108932 0.725163 +72.802757 0.619083 +79.623337 0.616974 +86.093651 1.244469 +86.094704 3.735146 +86.096313 100 +96.304543 0.640275 +111.7593 0.621461 +132.101593 4.109047 +141.125336 0.62846 +143.391052 0.66127 +191.200211 0.65964 +231.914474 0.68113 +276.960571 0.623346 +288.77359 0.646979 +291.571564 0.708362 +291.585419 0.957037 +299.200439 1.098496 +299.209106 2.269272 +299.217865 1.79758 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +58.235397 0.41612 +60.740112 0.48933 +74.806709 0.700676 +86.09481 1.502635 +86.096375 43.055782 +96.358635 0.41667 +110.596451 0.449435 +125.901207 0.420467 +132.09108 0.814668 +132.093124 0.606549 +132.094406 0.462199 +132.095444 0.534605 +132.096619 0.60462 +132.097824 0.772465 +132.101929 100 +132.105896 0.44507 +148.679947 0.473713 +149.620499 0.452271 +167.764465 0.461878 +234.689636 0.438453 +277.612366 0.446588 +291.588989 0.445241 +297.376251 0.423976 +299.205261 1.19496 +299.225098 1.934779 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.304008 1.77615 +74.80764 1.935743 +86.094421 3.964291 +86.096375 100 +95.182457 1.860934 +96.703613 1.736377 +96.773422 1.843803 +101.5914 1.786436 +117.400436 1.946285 +132.101944 9.247584 +146.943802 1.778992 +167.372635 1.775675 +183.301651 1.864881 +285.296234 1.804063 +299.208252 1.758708 +299.221741 6.687725 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080879 100 +118.065048 52.604167 + +# SampleName = Lactose +# InChI = InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 +# InChIKey = GUBGYTABKSRVRQ-DCSYEGIMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.012475999994876474 +# MSLevel = MS2 +# IonizedPrecursorMass = 343.12350 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +58.713535 1.642965 +61.257996 1.561511 +64.412865 1.601503 +68.792862 1.793785 +74.278519 1.807902 +80.441254 1.648106 +85.028252 9.838603 +91.038895 6.719929 +97.028244 5.187599 +103.038261 2.433089 +106.156975 1.749681 +109.708359 2.577108 +115.038162 2.175602 +127.038826 14.362062 +145.049255 35.727856 +158.018921 2.178854 +163.05986 100 +163.353302 2.015727 +169.233444 1.783963 +181.071594 2.559133 +182.34877 2.055281 +194.751221 1.788508 +212.443344 1.649854 +221.703537 1.612672 +223.109253 1.797183 +283.738342 1.862274 +317.842987 1.543436 +325.112488 54.538181 +343.123657 16.965272 +365.212158 1.812677 +412.64798 1.699602 +436.979431 1.915767 + +# SampleName = trans-Zeatin-O-glucoside +# InChI = InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1 +# InChIKey = UUPDCCPAOMDMPT-HDNYONAXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010544000019763189 +# MSLevel = MS2 +# IonizedPrecursorMass = 382.17212 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000000010000001001110110110000011100001011110001000100100110001111001101011101011110111110101111011111111111000000000000000000000000000 +136.061447 22.708029 +185.081802 2.005134 +202.108475 9.091183 +219.976822 0.302715 +220.071671 0.453373 +220.094711 0.439314 +220.104645 0.349075 +220.108734 0.599259 +220.118713 100 +220.125992 0.791578 +220.130432 0.50996 +220.166031 0.433211 +291.564026 0.412789 +298.114197 0.994978 +299.118927 1.137137 +325.125427 0.538804 +364.160675 0.815355 +380.125732 0.691351 +381.138123 0.984315 +382.1409 1.233273 +382.171356 10.986089 +382.299103 2.565605 +382.336182 0.343898 + +# SampleName = Amentoflavone +# InChI = InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +# InChIKey = YUSWMAULDXZHPY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.007223999887173704 +# MSLevel = MS2 +# IonizedPrecursorMass = 539.09728 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000001000011100010000110110011110001010100101001111000000000000000000000000000 +156.291931 0.114308 +177.519135 0.108624 +181.19397 0.13594 +188.470673 0.11611 +251.038879 0.149759 +269.041901 0.267791 +270.05249 0.933917 +295.697113 0.132341 +302.422089 0.158022 +307.061859 0.194823 +311.054321 0.276021 +319.059113 0.178231 +325.045959 0.575163 +335.054779 2.292017 +337.035309 0.390734 +347.055237 2.49316 +359.054718 2.060978 +361.0336 0.279458 +375.050171 1.327626 +376.426056 0.129038 +376.748077 0.186089 +377.065674 28.068085 +378.065369 0.130416 +387.086243 5.41685 +401.065735 1.461512 +402.144928 0.47185 +402.691223 0.614674 +403.044678 100 +403.397797 0.336393 +404.044434 0.708822 +413.064514 0.499105 +418.070435 0.238631 +419.075378 1.593869 +421.054352 2.276504 +439.114929 0.437591 +445.054352 0.940705 +453.094482 0.262833 +455.075775 0.263016 +471.103333 0.287775 +479.072876 0.183657 +488.499176 0.121431 +495.106964 1.53361 +497.085907 7.224245 +511.099426 0.413374 +521.087097 1.235876 + +# SampleName = 1-O-hexadecyl-2-C-methyl-3-phosphatidylcholine +# InChI = InChI=1S/C25H54NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-23-25(2,27)24-32-33(28,29)31-22-20-26(3,4)5/h27H,6-24H2,1-5H3 +# InChIKey = BZLKOORCGCYQJZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -376.15107799996395 +# MSLevel = MS2 +# IonizedPrecursorMass = 496 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000001000001010000000000110010101010000101010101101101110100010101011101000001111000011110011011111110010000000000000000000000000000 +86.09549 0.717027 +104.105804 33.655004 +124.998581 0.447919 +184.071472 100 +258.107758 1.938812 +313.271057 2.220813 +419.25296 0.41396 +478.325104 3.471058 +496.335388 9.159756 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010516000031657313 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.07576 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +75.167694 0.055134 +81.20742 0.055106 +95.048599 0.087297 +100.137169 0.090864 +103.053665 0.14735 +107.048592 0.222604 +114.107971 0.053303 +118.041237 0.158037 +121.028091 0.327775 +123.043961 6.287445 +124.015373 0.772709 +124.488213 0.058699 +128.527054 0.059258 +131.049301 0.148154 +133.064774 0.083411 +139.038925 0.472659 +147.044022 0.127429 +149.023346 3.64122 +152.010361 8.578153 +153.018127 2.046803 +158.902298 0.061236 +163.038956 0.407461 +167.033646 0.296799 +170.020554 0.072097 +173.060394 0.125329 +179.033966 2.393032 +180.145142 0.081982 +180.583603 0.065558 +183.080063 0.092458 +187.074707 0.120736 +188.450394 0.08933 +192.042145 0.198396 +195.838531 0.08054 +197.060074 0.230227 +199.075195 0.111691 +201.054886 0.443755 +211.077209 0.108083 +215.070801 0.422288 +225.053085 0.10931 +229.086136 9.216972 +239.070541 0.140734 +242.057587 0.582123 +243.065231 0.113305 +252.041962 2.504517 +252.607941 0.06547 +253.049896 9.452243 +253.224182 0.080615 +255.065689 0.719887 +257.081177 1.725166 +259.827179 0.059705 +267.066376 0.169688 +269.045013 4.585631 +269.567535 0.095646 +269.858002 0.104174 +270.052826 17.753433 +271.057159 0.093233 +284.293427 0.083428 +285.075836 100 +285.603699 0.304353 +286.078857 9.375745 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005408000021134285 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.08626 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +50.645691 0.12851 +56.250679 0.10635 +56.54517 0.117267 +58.867138 0.116222 +65.579063 0.138195 +66.862442 0.244817 +69.610191 0.12548 +70.020897 0.124753 +82.424278 0.113054 +83.652184 0.123665 +84.086311 0.123559 +96.496048 0.123045 +100.370071 0.148758 +103.05349 0.28653 +107.048134 0.152025 +110.486168 0.137099 +110.630089 0.121237 +120.079987 100 +131.048294 2.785981 +133.964417 0.132737 +148.074234 0.193096 +149.058838 2.927084 +151.684998 0.117159 +155.91037 0.158224 +159.301804 0.125215 +162.3508 0.12321 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +71.014534 0.555045 +74.991524 15.670212 +79.957817 7.094207 +80.965691 0.998947 +85.029808 1.119612 +95.938797 0.638897 +95.952698 51.178669 +95.966385 0.459117 +96.918747 0.685276 +96.946236 1.293749 +96.96032 100 +96.974251 1.076263 +97.001625 0.758439 +97.948235 0.585164 +97.959846 0.787998 +98.955986 1.017078 +101.024719 0.446753 +121.955437 0.712688 +127.924561 0.578197 +128.932648 0.687903 +138.971268 0.496376 +145.051163 0.438641 +172.023651 0.975449 +195.033386 0.608744 +205.044388 5.282774 +241.002731 0.428194 +253.996399 1.000888 +259.013306 4.764997 +274.990265 3.847648 +299.070496 0.868446 +447.054779 5.763219 +448.056244 0.973365 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080826 23.867648 +118.064964 19.512881 +118.074715 7.043594 +118.086075 100 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080811 100 +118.064835 79.22348 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.08091 100 +118.064911 83.380805 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.003964000001133172 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.11929 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +135.992233 0.337511 +136.038269 0.53691 +136.061279 93.422418 +136.064728 0.625959 +136.084351 0.544883 +136.130371 0.371341 +148.061218 26.505647 +159.065964 0.428101 +175.097351 0.953874 +185.08168 17.680839 +201.983261 0.323708 +202.06633 0.459154 +202.10257 0.849103 +202.108093 100 +202.114456 0.6702 +202.149963 0.509292 +202.233215 0.332721 +220.1185 22.487708 +299.095612 0.457379 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +70.162994 0.410723 +74.991516 11.028898 +79.957787 5.428832 +80.965446 0.52489 +85.029816 1.284613 +95.952637 36.883118 +96.918732 0.65117 +96.946274 1.118918 +96.9515 0.673269 +96.960342 100 +96.973206 0.779618 +97.001328 0.602352 +97.95929 0.497415 +101.024582 0.621959 +121.955231 1.175256 +127.925636 0.516911 +128.933319 0.671554 +145.050064 0.615789 +172.022827 0.692718 +195.034821 0.515195 +205.043991 4.765396 +227.02565 0.916378 +241.003021 0.472559 +253.995499 0.909794 +259.013458 5.386446 +274.990356 4.029123 +290.986816 1.157142 +291.614624 1.097657 +299.057129 1.888292 +369.140045 0.426287 +389.372772 0.406881 +401.267181 0.415208 +401.932037 0.437499 +447.054321 28.442296 +448.058289 3.720553 +585.843689 0.444829 + +# SampleName = 6a_Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 +# InChIKey = VHRSUDSXCMQTMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599400000482092 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.21726 +# NumPeaks = 161 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +53.0394 1.07097 +55.0185 3.05603 +55.0549 4.20384 +57.0341 1.34685 +65.0392 2.36873 +67.0537 12.15582 +69.0335 3.95945 +69.0699 3.09765 +71.0491 1.59018 +77.0397 21.0619 +79.0547 26.57951 +81.0711 10.32551 +83.0504 1.91462 +91.0554 100 +93.0709 28.07364 +95.0494 8.10032 +95.0874 5.88047 +97.0656 2.97919 +103.0553 6.22732 +104.0633 1.11793 +105.0708 85.21878 +107.0468 8.22305 +107.0864 36.23799 +109.0656 12.21451 +109.1041 2.40555 +111.0788 2.05443 +115.0553 48.19637 +116.063 8.88474 +117.071 42.16649 +118.0731 1.89541 +119.044 1.00107 +119.0864 21.48346 +120.0596 1.74493 +121.0659 85.53895 +123.0807 2.58751 +125.0586 1.0587 +127.0554 2.59285 +128.063 23.9968 +129.0705 29.87727 +130.0796 9.75987 +131.0457 7.36926 +131.0856 29.45037 +132.0583 7.69477 +133.0608 4.4936 +133.1012 24.11419 +135.0811 53.84205 +137.0615 4.15422 +141.0713 25.58164 +142.0793 35.41089 +143.0866 16.83565 +144.0594 13.55923 +144.0985 3.11313 +145.0663 46.84632 +145.1074 5.6937 +146.0743 40.69904 +147.081 10.55496 +149.0972 1.90608 +152.0634 8.00427 +153.072 13.82604 +154.0791 6.57417 +155.0861 15.15475 +156.0944 6.42476 +157.0696 21.23799 +157.1044 9.66916 +158.074 38.30309 +159.082 36.31804 +160.0866 5.18837 +161.0973 41.59018 +165.0711 23.03095 +166.0798 12.41195 +167.0867 12.35859 +168.0928 9.09819 +169.0701 13.26041 +169.106 3.51334 +170.0748 13.08965 +171.0823 30.00534 +172.0898 24.61046 +173.0977 11.85165 +175.1122 1.77428 +177.0751 2.7444 +178.0796 23.69797 +179.0874 21.873 +180.0952 6.97972 +181.0691 35.02668 +182.0749 9.96798 +183.0825 15.65635 +183.1255 1.45571 +184.0903 5.70438 +185.098 36.3127 +186.1059 1.32818 +187.1128 8.12166 +189.0755 6.92636 +190.0785 8.54856 +191.0874 12.64141 +192.0944 10.4429 +193.1025 20.03202 +194.0788 12.91355 +195.0836 45.03735 +195.1312 1.56457 +196.0894 28.13234 +197.0981 15.76307 +198.1037 4.37193 +199.1133 3.75774 +202.0779 7.39594 +203.0866 13.71932 +204.0937 6.29136 +205.1017 17.38527 +206.1046 7.88154 +207.0904 20.51761 +208.091 28.5539 +209.0973 49.3063 +210.1048 13.45251 +211.1122 15.33084 +212.1158 2.51067 +215.0865 6.47812 +216.0949 5.05443 +217.1043 7.01708 +218.0922 6.54216 +219.097 13.48986 +220.1026 9.51441 +221.0975 26.96905 +222.1055 19.56243 +223.114 26.4301 +224.1208 5.89114 +225.1285 4 +227.0829 1.19584 +228.093 1.9365 +229.1015 3.42956 +230.1063 1.73479 +231.0889 8.86339 +232.0909 6.92102 +233.1008 11.43543 +234.1037 6.22199 +235.1144 17.2412 +236.1197 9.49306 +237.1254 8.04162 +238.1329 1.95304 +240.0952 1.05123 +241.1003 1.08698 +243.1158 1.88047 +244.0912 3.14301 +245.0995 9.22625 +246.1075 5.27908 +247.1117 7.01174 +248.1167 3.04696 +249.1285 8.03095 +250.1359 5.41089 +251.1409 5.37353 +255.1181 1.19957 +257.0966 1.31857 +258.1045 4.32497 +259.1158 5.46425 +260.1204 1.5587 +261.1262 1.98239 +262.1352 1.15155 +263.1632 5.96051 +264.1461 1.15208 +265.158 12.49733 +272.1192 1.15048 +273.129 2.09872 +279.1735 2.28015 + +# SampleName = 2-ACETYL-10-(3-DIMETHYLAMINOPROPYL)-PHENOTHIAZINE +# InChI = InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3 +# InChIKey = NOSIYYJFMPDDSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.659675999997944 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.15322 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000011000011000110100001000010110001001001100110101110010000000001011001101101111011111010111111000000000000000000000000000 +58.0646 100 +71.0725 3.6824 +86.0967 34.86358 +154.0657 2.0928 +165.0708 2.3787 +166.0652 1.25568 +167.0737 6.68845 +171.0267 1.52524 +178.0653 6.97598 +179.0739 36.48097 +180.0817 16.54958 +185.0371 1.06339 +191.0731 2.10423 +192.0815 2.4081 +193.0895 1.03676 +196.0742 1.3555 +197.0306 1.51021 +198.038 15.7801 +199.0462 1.68437 +204.0813 6.29799 +205.09 3.05016 +206.0491 1.17938 +206.0941 8.96586 +207.1035 1.08855 +208.033 1.83303 +210.0375 9.19294 +211.0451 17.51348 +212.0529 5.51707 +222.0914 42.39503 +223.0456 3.34422 +224.0537 4.72308 +226.0334 1.98824 +235.0472 1.30845 +236.0508 2.34929 +238.0687 2.75609 +239.0774 1.05065 +254.0624 1.18265 + +# SampleName = Acetophenazine +# InChI = InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 +# InChIKey = FVHDZPDLOWZOOV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6658319999814921 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.20599 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000001000111100110100100010010110011000101100000101110011011001001011100101101101011111111111111000000000000000000000000000 +412.2024 100 + +# SampleName = Buprenorphine +# InChI = InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 +# InChIKey = RMRJXGBAOAMLHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652079999867055 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.31150 +# NumPeaks = 267 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001011000000010110011101001010110001001001110010101110001111011000011111011111111011011111111111000000000000000000000000000 +55.0556 67.43581 +56.0513 6.0546 +57.0712 9.48651 +58.0657 1.75268 +59.0503 1.82515 +67.0548 2.70068 +69.0709 9.09977 +70.0663 2.0949 +71.0456 2.44491 +71.0626 3.34417 +71.0772 2.909 +79.0562 1.9701 +81.072 4.41664 +82.0669 2.28307 +83.0874 45.82385 +84.0826 53.39617 +85.0661 2.0611 +85.1037 5.90835 +91.0561 2.87033 +93.0728 3.0845 +95.0517 1.17777 +95.0886 3.00975 +96.0845 1.18037 +97.0675 4.55964 +98.0979 6.39259 +99.0843 5.14137 +100.1159 1.61293 +101.0982 44.1014 +105.0729 4.13715 +107.0868 2.70816 +108.0832 1.22164 +109.0669 4.37439 +109.1041 1.36009 +110.0965 2.41729 +111.0802 1.50309 +111.12 2.06955 +112.1138 7.8908 +115.0566 1.82483 +117.0719 2.27137 +119.0868 2.31069 +121.0663 6.39909 +121.1049 1.1755 +123.0438 2.90543 +123.0825 8.72928 +123.1214 3.0663 +125.0965 1.49204 +128.062 1.0039 +129.0764 2.24927 +131.0467 1.36529 +131.0866 5.55086 +133.0649 1.27462 +133.103 2.00585 +134.0893 1.46019 +135.0831 5.79461 +136.09 1.44264 +137.0574 1.10367 +137.0979 5.9376 +140.1108 1.23854 +141.0725 3.55216 +143.0529 3.12545 +143.0887 1.01397 +144.066 1.38772 +145.0677 4.0559 +146.0671 1.34872 +147.0463 4.86513 +147.086 1.89015 +148.0768 1.54014 +149.0625 2.92688 +149.0801 2.03022 +149.096 3.84465 +150.1011 1.0728 +151.1132 3.03802 +153.07 3.34417 +155.0874 1.71953 +157.0679 6.86058 +158.0868 1.9389 +159.083 8.12155 +160.0728 2.07995 +161.0633 9.31752 +161.104 1.51609 +162.0557 3.27592 +162.0722 2.43939 +162.0983 2.62463 +163.0904 3.9324 +164.0742 2.08807 +165.0727 6.0286 +166.0854 2.27299 +167.0987 7.07832 +169.0702 5.59311 +171.0608 3.29542 +171.0816 1.65161 +172.0718 1.18395 +173.0626 14.43614 +173.115 1.42184 +174.0809 2.61066 +174.1083 1.52389 +175.0776 6.88008 +176.0756 4.53039 +177.0869 3.8219 +178.0833 2.00975 +179.0895 4.32239 +180.0919 1.24082 +181.0705 9.14202 +181.1103 1.27754 +182.0729 2.34287 +183.0822 5.9636 +184.0549 23.55866 +185.0638 11.21872 +185.1082 1.34807 +186.0782 3.93565 +187.0779 38.57654 +188.0753 4.84888 +189.0829 4.96913 +190.0897 7.81605 +190.1304 1.19337 +191.0867 6.85408 +192.0921 1.13585 +193.0809 15.79786 +194.0759 2.55639 +195.0834 11.77446 +196.0875 2.96978 +197.0804 16.1326 +198.0757 5.08612 +199.0785 13.78291 +200.0805 3.9324 +201.0885 5.24862 +202.0884 13.20117 +203.0893 6.24634 +204.111 5.63536 +205.0967 5.35262 +205.1595 1.73676 +206.0825 2.11927 +207.0852 10.86123 +208.0833 3.53266 +209.0957 9.857 +210.0715 6.51609 +211.0784 35.48911 +212.084 8.66103 +213.0919 10.18525 +214.0894 4.86513 +215.098 6.70783 +216.1101 8.43029 +217.0984 6.98083 +218.0812 3.81865 +218.1311 1.76991 +219.092 13.29217 +220.0927 3.42866 +221.0978 15.81085 +222.0791 2.82093 +223.0803 28.52129 +224.0874 7.82255 +225.0925 32.45044 +226.0966 5.8661 +227.089 12.07345 +228.0983 5.8661 +229.0985 5.73611 +230.1166 4.0039 +231.095 4.66688 +232.093 3.53916 +233.101 5.70361 +234.0922 3.32792 +235.0905 11.8947 +236.0864 8.0923 +237.0934 22.84693 +238.0972 9.20377 +239.1075 25.54436 +240.0863 12.44394 +241.0981 14.22164 +242.1006 9.12902 +243.106 23.53591 +244.1195 5.81085 +245.1077 9.28177 +246.1045 1.69743 +247.1117 8.99903 +248.0995 2.56159 +249.0991 9.78551 +250.104 5.79786 +251.1071 13.07117 +252.0964 9.88625 +253.0982 20.48749 +254.1131 5.33312 +255.1072 11.68346 +256.1203 12.25869 +257.1218 3.9779 +258.1221 1.9363 +259.1156 2.93338 +260.1268 1.28729 +261.116 4.52064 +262.1053 3.9779 +263.1124 10.46799 +264.1145 4.0039 +265.1229 13.54566 +266.1171 8.44654 +267.1059 33.53916 +268.1189 10.55249 +269.1201 9.16152 +270.1207 4.96263 +271.1306 3.04322 +273.1291 3.12252 +275.1118 1.78193 +276.1172 1.90218 +277.1246 5.07637 +278.128 3.8869 +279.1331 8.72278 +280.1329 5.53461 +281.133 10.44199 +282.1377 6.55509 +283.1352 4.39389 +284.1342 4.11765 +285.1367 1.67501 +286.1441 1.57686 +289.1277 1.78031 +290.1323 1.54631 +291.1388 4.87163 +292.1391 2.93858 +293.14 3.73741 +294.1491 3.51316 +295.1394 7.11732 +296.1435 7.29607 +297.1504 5.60936 +298.1486 6.97433 +299.1335 1.56549 +303.1551 1.11635 +305.1519 1.59799 +306.1531 3.07507 +307.1541 3.34417 +308.1644 6.16835 +309.1536 2.74066 +310.1517 4.89763 +311.1636 2.95288 +312.1632 5.38512 +319.1718 1.53884 +320.1672 1.16932 +321.1784 2.66103 +322.1772 2.20539 +323.1681 1.59896 +324.165 16.94508 +325.1583 1.23204 +326.1799 7.07832 +334.1804 1.18882 +335.1976 1.68703 +336.2003 3.67891 +337.192 1.50081 +338.1801 20.25349 +339.191 3.05232 +340.1933 7.51381 +342.1731 19.16477 +351.2008 1.49789 +352.1938 9.05427 +353.2188 1.76926 +354.1795 6.52909 +356.1893 1.1729 +364.2311 2.80338 +366.2105 2.68801 +367.2169 1.84758 +368.2211 15.42411 +370.2051 12.54469 +378.2069 1.8596 +380.2247 1.45304 +382.2462 1.42249 +394.2453 1.00032 +396.2221 100 +408.2572 1.36497 +410.2377 2.56224 +414.2705 20.24049 +426.2733 1.29932 +468.3151 59.896 + +# SampleName = Buspirone +# InChI = InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 +# InChIKey = QWCRAEMEVRGPNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687679999686225 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.25572 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000010011000000001010110000110010010001010100001100011100001101110000111001101111000111101101001111011011111000000000000000000000000000 +55.0538 1.62216 +56.0481 1.16294 +67.053 6.32745 +72.0804 3.01961 +78.0346 2.13922 +79.0291 2.93137 +79.0542 2.82941 +80.0495 11.00392 +81.0433 2.99216 +81.0699 17.14902 +84.0805 1.33667 +95.0602 14.84706 +95.086 19.14314 +96.0536 5.55686 +97.0388 5.18824 +98.096 9.19216 +105.0457 1.07745 +106.039 2.85882 +107.0837 1.75176 +108.0556 1.90745 +109.0645 24.94118 +109.101 14.13725 +110.0956 1.15902 +120.0547 2.6902 +122.0704 100 +123.0799 10.33922 +124.1126 1.64275 +126.0904 2.40196 +131.0609 1.04471 +133.0632 5.3549 +140.1063 7.35098 +148.0859 22 +150.0997 7.01569 +152.106 11.43529 +168.0999 4.83137 +180.0984 2.00784 +222.1474 1.0102 + +# SampleName = Buprenorphine +# InChI = InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 +# InChIKey = RMRJXGBAOAMLHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652079999867055 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.31150 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001011000000010110011101001010110001001001110010101110001111011000011111011111111011011111111111000000000000000000000000000 +55.0557 4.88817 +83.0875 1.97602 +84.0827 4.83158 +101.0984 4.90434 +187.0781 3.37375 +199.0783 1.0644 +211.0791 2.01671 +223.0796 1.53597 +225.0934 1.65104 +237.0948 1.59041 +239.1081 1.85907 +241.1004 1.35651 +243.1058 3.32794 +251.1093 1.08569 +253.1016 1.60415 +265.125 1.78874 +267.107 2.2824 +268.1145 1.57586 +269.1215 1.11641 +281.1416 1.24144 +297.1503 1.09647 +312.1637 1.34869 +324.1637 1.84991 +326.1789 1.92913 +338.1796 2.7917 +339.1888 1.04392 +340.1936 1.61708 +352.197 1.25546 +368.2207 2.35112 +370.2072 3.03961 +396.2242 16.54271 +414.2688 11.70035 +426.2697 1.12449 +468.3142 100 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6612600000153179 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.11723 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +57.0695 2.25254 +91.0551 1.24673 +108.0452 1.94049 +115.0548 3.09652 +124.0404 1.72714 +128.0623 7.53991 +129.0706 13.89695 +139.0545 7.58345 +140.0523 1.082 +141.0702 15.48621 +145.0656 2.12917 +152.0562 4.19811 +153.0699 6.60232 +154.066 4.13643 +155.059 5.4238 +156.0812 100 +157.0675 1.32293 +164.0345 1.46226 +166.0656 12.64151 +167.0719 5.77794 +168.061 13.55588 +169.0668 9.6299 +170.0952 4.96372 +171.0804 1.30479 +180.0815 1.97097 +181.0654 3.38026 +182.0614 8.00435 +183.0682 44.86212 +184.0762 24.81858 +185.0649 1.98549 +194.0639 1.70972 +195.0684 15.21045 +196.0761 63.60668 +197.079 2.97388 +198.0905 1.53338 +200.0712 1.82583 +208.075 3.17779 +209.0844 2.92961 +210.0698 3.83962 +212.1431 2.30697 +224.0818 1.10015 +225.0547 2.42453 +227.0582 1.92671 +229.0293 1.62627 +238.1207 1.37518 +240.0652 25.89985 +242.0793 2.13135 + +# SampleName = ANILERIDINE +# InChI = InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3 +# InChIKey = LKYQLAWMNBFNJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6658640000409832 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.22302 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000001110000000000010100000000101101000100111011011000101011000101101101101111111111111000000000000000000000000000 +77.0391 9.1042 +79.0551 2.48751 +80.05 1.33805 +91.0551 6.6148 +92.0508 2.27016 +93.064 19.21264 +94.0658 8.05281 +95.0498 3.59595 +103.0548 41.02782 +105.0581 1.28949 +118.0661 10.71193 +119.0735 7.157 +120.081 100 +121.0653 2.40311 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 +# InChIKey = HVYWMOMLDIMFJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6679080000822069 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.36281 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +57.0705 3.72651 +71.0493 7.84063 +81.0675 3.788 +83.0529 14.28431 +101.063 3.68175 +147.1185 3.05558 +175.0155 100 +227.0437 6.23709 +231.0715 7.24545 +275.0667 13.04968 +331.1326 13.02509 + +# SampleName = Cromolyn +# InChI = InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) +# InChIKey = IMZMKUWMOSJXDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6626680000181295 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.07720 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010000000011010011000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +57.0328 1.18978 +207.0285 56.95585 +217.05 1.16112 +233.0434 4.92177 +245.0434 100 +263.0539 90.24012 +451.0655 20.27111 +469.0837 7.79241 + +# SampleName = ANILERIDINE +# InChI = InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3 +# InChIKey = LKYQLAWMNBFNJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6658640000409832 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.22302 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000001110000000000010100000000101101000100111011011000101011000101101101101111111111111000000000000000000000000000 +77.0391 1.69029 +91.0552 1.69956 +93.0664 5.747 +94.0657 2.35796 +103.0547 11.91385 +118.0655 3.80589 +119.0733 1.76091 +120.0809 100 + +# SampleName = Cromolyn +# InChI = InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) +# InChIKey = IMZMKUWMOSJXDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6626680000181295 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.07720 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010000000011010011000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +57.0332 2.85035 +68.9971 1.86926 +103.0545 3.29831 +107.0497 1.27862 +115.0554 1.64031 +117.0704 1.15142 +121.0652 4.244 +131.0499 3.85577 +137.0228 1.87922 +145.0656 1.71884 +147.0441 6.03473 +149.0585 4.29488 +161.0584 1.37153 +163.0388 12.32165 +171.0435 3.39122 +173.0591 2.89902 +175.0389 2.35151 +179.0348 2.53069 +189.0551 1.01504 +199.0385 1.6215 +201.0558 1.50868 +205.0484 4.20197 +206.0207 10.02433 +207.028 100 +215.0336 1.41688 +217.0485 9.58854 +219.0281 3.56708 +233.0426 2.07942 +245.0431 18.53777 + +# SampleName = ANILERIDINE +# InChI = InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3 +# InChIKey = LKYQLAWMNBFNJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6658640000409832 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.22302 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000001110000000000010100000000101101000100111011011000101011000101101101101111111111111000000000000000000000000000 +93.0679 1.26606 +103.0547 2.51584 +118.0655 1.01063 +120.0805 100 +353.2225 1.39412 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6678720000081739 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.18709 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +130.087 8.75719 +321.0739 31.92393 +363.085 50.90668 +381.0945 100 +399.1056 31.30916 +528.1819 54.79876 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6678720000081739 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.18709 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +69.0339 1.45031 +71.0495 1.17667 +72.0453 3.71291 +86.0614 10.73932 +95.0507 1.01248 +113.0608 4.56745 +121.0657 1.98752 +130.0876 4.16035 +135.0451 2.30437 +293.0797 3.39942 +303.0634 1.96783 +306.0506 41.74748 +321.0739 100 +348.0618 1.44935 +363.0861 1.94623 + +# SampleName = Cymarin +# InChI = InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3 +# InChIKey = XQCGNURMLWFQJR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6610119999095332 +# MSLevel = MS2 +# IonizedPrecursorMass = 549.30647 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010001000001000100000010000011101001011010011001100100110101001001111011000111111010111011011110101100111000000000000000000000000000 +57.0311 2.65628 +57.07 2.58455 +59.05 12.36729 +67.0546 21.23386 +69.0335 100 +69.069 1.29555 +71.0493 9.4753 +73.0646 3.81841 +77.043 1.30826 +79.0551 4.10945 +81.0692 3.06415 +83.0501 4.10125 +85.0653 10.31564 +87.0459 9.68026 +91.054 7.76389 +93.0683 3.8676 +95.0493 63.31215 +95.0875 2.27506 +97.0648 1.1322 +101.0599 2.15413 +105.0696 7.48514 +107.0844 3.49867 +109.0632 6.81697 +111.0477 1.06928 +113.0599 61.61099 +117.0714 6.30252 +119.0865 13.66673 +121.0622 2.2935 +121.1031 2.47182 +125.0604 33.57245 +127.0752 3.42693 +128.0577 1.06559 +129.0713 6.32302 +131.0875 8.79074 +133.0606 1.18159 +133.1022 6.43779 +135.043 1.07194 +135.0796 3.32445 +137.0614 1.58045 +139.0753 2 +141.069 3.79996 +142.0776 1.79791 +143.0851 8.76409 +145.0597 1.17709 +145.1007 19.85038 +147.0794 1.20394 +147.1221 3.58065 +149.1027 1.08444 +153.0549 11.34864 +155.0796 11.80775 +157.101 7.26583 +159.08 7.52408 +159.1165 4.52757 +161.0956 2.95347 +163.0745 1.9668 +165.0698 1.10064 +167.0869 3.89629 +169.104 5.54007 +171.1181 15.36175 +172.1162 1.50502 +173.0927 1.45829 +173.127 4.20373 +175.1137 1.38553 +177.0894 1.84464 +179.0959 3.8717 +181.101 4.58291 +183.0742 1.11949 +183.1162 7.20025 +185.0907 1.11047 +185.131 7.1572 +187.1076 1.61918 +187.147 5.77577 +189.1204 2.87354 +193.1048 3.05595 +194.1173 1.10064 +195.1166 5.57081 +197.1291 5.23878 +199.1101 2.8305 +199.1501 2.21562 +201.1099 1.62718 +201.1644 2.42263 +203.1074 1.19594 +205.1038 1.48699 +207.1105 2.8387 +209.1332 3.48022 +211.1051 2.10289 +211.1513 6.35786 +213.1328 2.3181 +217.1187 2.22997 +219.1127 1.05944 +221.1338 3.56221 +223.1416 2.99037 +227.114 2.11929 +229.1184 1.52019 +233.131 3.3265 +234.1242 1.44292 +235.1479 3.98852 +245.1329 1.72966 +249.1259 1.37918 +249.1619 1.80426 +259.1439 1.2894 +261.1372 1.12216 +261.1619 1.25251 +263.1362 2.08444 +263.1822 3.10309 +267.1349 1.00451 +277.149 1.28489 +277.1743 1.6694 +277.1918 1.44579 +287.1768 2.3304 +295.1887 2.01353 +305.1932 3.49047 +323.2025 2.60299 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 +# InChIKey = MKXZASYAUGDDCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6595799999900009 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.20155 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +147.0817 2.22364 +213.1287 5.22637 +215.1442 13.05682 +272.2013 100 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6678720000081739 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.18709 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +58.0655 1.40822 +60.0447 1.05811 +69.0337 1.85684 +71.0505 2.47838 +72.0453 5.04394 +86.0614 15.03898 +95.0506 1.60454 +105.0343 1.23175 +113.0614 3.4394 +121.0655 6.26152 +130.0869 1.67328 +133.0289 1.61021 +135.045 8.13607 +157.0285 1.10773 +185.0226 1.17222 +237.0896 1.1871 +247.0745 3.70234 +262.0609 1.37137 +265.0837 1.11694 +275.0686 3.92275 +277.0793 1.37633 +278.0562 2.60454 +289.0514 2.33735 +290.0563 1.95322 +293.0789 3.82353 +303.0644 3.83983 +305.0468 1.50744 +306.0502 100 +321.074 32.19702 +333.037 1.37137 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 +# InChIKey = MKXZASYAUGDDCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6595799999900009 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.20155 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +67.0539 1.00772 +69.0691 1.76372 +91.0544 9.26757 +107.048 1.69075 +115.0534 2.72345 +116.0623 1.07843 +117.0696 2.01628 +119.0853 1.89421 +121.0639 13.02231 +128.0617 7.46878 +129.0697 1.91665 +132.0571 4.5503 +135.08 4.89968 +141.0686 4.82952 +143.0835 1.2701 +144.0554 6.55676 +145.0646 4.47453 +147.0794 38.59969 +154.0777 1.13751 +156.0559 4.24442 +157.0643 1.92367 +158.0719 8.72597 +159.0798 15.04139 +161.0945 1.79178 +165.0711 1.58552 +166.0768 1.79458 +170.0721 4.26968 +171.0798 100 +172.0884 2.05697 +173.0953 14.78883 +181.0995 2.26322 +183.0799 2.24218 +184.0872 2.12853 +185.095 2.50596 +197.0953 1.1789 +198.1023 19.04027 +199.1117 2.33619 +213.1261 18.46499 +215.1415 5.18591 +272.1982 1.21341 + +# SampleName = Dihydroergotamine +# InChI = InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39) +# InChIKey = LUZRJRNZXALNLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6647159999602081 +# MSLevel = MS2 +# IonizedPrecursorMass = 584.28741 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001001001110010110011111011110110001101011100111111111011111010100111110111111111111111111111111000000000000000000000000000 +566.2753 1.80571 +584.2848 100 + +# SampleName = Dimefline +# InChI = InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3 +# InChIKey = ZXFQRFXLFWWKLX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604679999782093 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.16008 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000010100000000110010001000111110001001000110100000010011100000000011001011110111011111111111111000000000000000000000000000 +279.0936 42.99695 +324.1407 100 + +# SampleName = Dihydroergotamine +# InChI = InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39) +# InChIKey = LUZRJRNZXALNLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6647159999602081 +# MSLevel = MS2 +# IonizedPrecursorMass = 584.28741 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001001001110010110011111011110110001101011100111111111011111010100111110111111111111111111111111000000000000000000000000000 +253.1321 5.00962 +270.1596 22.58968 +297.1258 1.03675 +322.1546 4.73403 +538.282 1.52318 +566.2757 14.39195 +584.2852 100 + +# SampleName = DIPHENOXYLATE +# InChI = InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3 +# InChIKey = HYPPXZBJBPSRLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6657360000303925 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.25432 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010001000000001000000000110000000000010100000000101101000100111011011000000011000101101101001111111111111000000000000000000000000000 +379.219 1.38359 +425.2262 1.0888 +453.2537 100 + +# SampleName = Dimefline +# InChI = InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3 +# InChIKey = ZXFQRFXLFWWKLX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604679999782093 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.16008 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000010100000000110010001000111110001001000110100000010011100000000011001011110111011111111111111000000000000000000000000000 +77.0384 29.20665 +92.0263 1.73251 +95.0495 1.36906 +105.0323 100 +133.0283 25.62602 +163.0397 4.82565 +178.079 1.68008 +191.0868 1.12427 +219.0814 2.02364 +248.0844 1.13082 + +# SampleName = Dihydroergotamine +# InChI = InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39) +# InChIKey = LUZRJRNZXALNLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6647159999602081 +# MSLevel = MS2 +# IonizedPrecursorMass = 584.28741 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001001001110010110011111011110110001101011100111111111011111010100111110111111111111111111111111000000000000000000000000000 +154.0665 1.44855 +168.0821 6.80211 +182.0972 1.44679 +194.0983 4.59367 +195.1058 1.95075 +196.1105 1.54442 +197.1097 2.1416 +208.0777 1.25858 +210.0935 15.72559 +222.1026 2.42656 +225.1404 18.2146 +227.1222 1.23659 +238.1138 1.9226 +253.1355 36.58751 +270.1623 100 +294.1625 10.3518 +297.1252 3.71064 +322.1582 2.3219 + +# SampleName = Dimefline +# InChI = InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3 +# InChIKey = ZXFQRFXLFWWKLX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604679999782093 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.16008 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000010100000000110010001000111110001001000110100000010011100000000011001011110111011111111111111000000000000000000000000000 +105.0332 7.01336 +133.0275 20.35619 +163.033 100 +181.0494 10.42743 +221.0957 1.73143 +248.0822 6.935 +249.091 1.01318 +251.1062 1.54301 +279.1001 13.46572 + +# SampleName = Dihydroergotamine +# InChI = InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39) +# InChIKey = LUZRJRNZXALNLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6647159999602081 +# MSLevel = MS2 +# IonizedPrecursorMass = 584.28741 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001001001110010110011111011110110001101011100111111111011111010100111110111111111111111111111111000000000000000000000000000 +210.092 1.71166 +225.1381 5.62577 +253.1329 34.015 +270.1588 100 +294.1602 3.35242 +297.1221 5.63395 +322.1556 9.73415 +538.2792 6.80368 +566.2737 3.74847 +584.2861 10.87935 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604039999729139 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.17573 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +58.0652 1.27471 +77.0395 1.26616 +91.0551 26.73363 +107.0501 100 +109.0662 2.16369 +119.0503 26.49856 +137.0606 90.00962 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6632519999811848 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.18200 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +69.0329 3.55367 +72.0437 8.12994 +86.0602 19.13559 +95.0502 1.14859 +112.076 2.53785 +113.06 9.64407 +130.0863 23.66102 +306.0505 2.3322 +321.0747 63.10734 +323.0919 1.11017 +333.0755 10.22599 +337.0705 1.07571 +346.0472 18.63842 +351.0865 2.31412 +361.0707 100 +379.0809 13.23164 +397.0934 1.14011 + +# SampleName = Dihydroergotamine +# InChI = InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39) +# InChIKey = LUZRJRNZXALNLM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6647159999602081 +# MSLevel = MS2 +# IonizedPrecursorMass = 584.28741 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001001001110010110011111011110110001101011100111111111011111010100111110111111111111111111111111000000000000000000000000000 +70.0634 1.40072 +127.0859 1.4426 +130.064 2.0599 +144.0803 3.34997 +151.049 1.56323 +154.0666 9.39545 +155.0728 3.89074 +156.0814 2.39573 +165.07 1.7188 +167.0762 5.59623 +168.0811 58.73544 +169.0899 2.30782 +170.0956 2.96173 +180.0813 8.21409 +181.0722 2.34997 +182.0967 13.22795 +183.0942 1.97837 +184.104 3.69384 +192.0813 4.10704 +194.0971 31.14254 +195.1047 19.42318 +196.1094 9.38436 +197.1084 15.37438 +206.0704 4.08209 +207.0888 3.79922 +208.0788 6.9107 +209.1055 4.45092 +210.0927 65.19689 +211.1211 1.35746 +212.1033 1.22601 +220.1002 1.36633 +221.107 2.08292 +222.1041 10.79312 +223.1233 6.32557 +224.1283 2.33001 +225.139 50.13866 +226.147 2.03522 +227.1191 3.06156 +235.1256 2.60899 +238.1103 9.50915 +241.1362 1.79201 +253.1343 43.70494 +270.1606 100 +271.1409 2.24598 +294.1606 13.75485 +297.123 2.04243 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604039999729139 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.17573 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +65.0387 8.67477 +77.0394 20.09225 +79.0552 9.34301 +81.072 1.08235 +91.0554 69.19789 +95.0504 5.30543 +107.0503 100 +119.0504 12.1386 +137.0612 3.74958 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6632519999811848 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.18200 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +58.0645 1.78706 +60.0437 1.76517 +69.0326 5.59502 +71.049 4.07761 +72.0442 18.98507 +84.0799 1.19005 +86.0605 44.54726 +95.0497 3.28259 +112.076 3.75323 +113.0603 13.34328 +121.0655 3.5393 +130.0865 15.53234 +131.0483 1.06667 +135.044 5.81194 +145.0295 2.79701 +217.0504 1.27164 +275.0686 2.06368 +277.086 1.47463 +287.07 5.22587 +290.0572 1.77413 +293.0812 3.90547 +302.0583 1.10746 +303.0644 3.60597 +305.0815 3.70348 +306.0516 24.40796 +315.0656 4.98408 +318.0526 1.52637 +321.0755 74.83582 +323.0901 2.76119 +332.069 1.55522 +333.0762 15.63184 +336.0636 1.12537 +337.0703 1.2398 +343.0629 1.77313 +346.0474 100 +351.0874 1.81791 +361.0711 46.28856 +364.0593 2.40896 +379.0828 2.2995 + +# SampleName = Drofenine +# InChI = InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 +# InChIKey = AGJBLWCLQCKRJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6647679999787215 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.24342 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000010000100000001101101010100011001011001000001000001101111001111111111111000000000000000000000000000 +245.1531 1.03822 +318.2417 100 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6632519999811848 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.18200 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +58.0649 5.03418 +60.0437 3.68961 +67.0535 1.36281 +68.0489 1.17024 +69.0328 6.27507 +71.049 7.61964 +72.0443 19.00638 +84.0816 1.63058 +86.0602 51.57247 +91.0545 1.14061 +95.0491 3.99499 +105.0338 1.1577 +112.0766 2.43505 +113.0601 7.9387 +121.0652 7.8783 +130.0862 5.26322 +131.0494 1.53259 +133.028 2.08409 +135.0442 11.22037 +145.029 4.0474 +157.0284 1.05424 +185.0259 1.29444 +203.0335 1.35141 +217.0525 3.10278 +231.0805 2.24818 +234.0696 1.31267 +237.0888 1.20328 +247.0764 4.23428 +259.0758 4.24111 +261.0583 2.04763 +262.0623 2.53418 +265.0864 1.27621 +274.062 1.22265 +275.0693 5.04216 +277.0849 2.38719 +278.0567 2.37124 +287.0703 10.76572 +289.0519 3.1438 +290.0562 7.28236 +293.0796 3.63149 +302.0583 1.91317 +303.0646 5.34982 +304.0727 1.56335 +305.0781 4.26846 +306.0519 47.36782 +307.0593 2.31996 +308.0671 1.49954 +315.0642 4.96126 +317.0441 1.12489 +318.0528 5.33045 +319.0608 1.28304 +321.0762 24.96582 +323.0808 1.2933 +329.0451 4.84731 +332.0711 1.02313 +333.0733 4.96696 +335.0538 1.24772 +336.0612 1.4665 +343.059 1.18391 +345.0414 1.54854 +346.0469 100 +361.0724 4.19098 +364.0578 1.28988 + +# SampleName = Enalapril +# InChI = InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25) +# InChIKey = GBXSMTUPTTWBMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.662004000048455 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.20776 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100010100001110011000100010001111101001100111001011010000111110101011111101111111111111000000000000000000000000000 +234.1477 3.35486 +303.1688 1.45198 +377.1952 100 + +# SampleName = Drofenine +# InChI = InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 +# InChIKey = AGJBLWCLQCKRJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6647679999787215 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.24342 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000010000100000001101101010100011001011001000001000001101111001111111111111000000000000000000000000000 +69.0676 1.54871 +72.0802 5.39761 +81.0696 6.57555 +83.0849 4.96272 +91.054 100 +95.0851 10.55169 +100.1116 30.83996 +105.0699 20.10437 +117.0709 4.70924 +118.1217 3.03181 +131.0855 1.4416 +163.0744 67.22167 +173.1308 8.14861 +245.1507 9.84592 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6632519999811848 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.18200 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +69.0332 2.49453 +72.0446 3.59808 +86.061 9.13321 +112.0764 1.60766 +113.0609 8.51277 +130.0871 49.81752 +148.0971 2.42655 +321.0768 45.5885 +333.0771 2.41104 +361.0729 66.60584 +379.0831 100 +397.0936 69.93613 +544.1822 1.56661 + +# SampleName = Acetophenazine +# InChI = InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 +# InChIKey = FVHDZPDLOWZOOV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6658319999814921 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.20599 +# NumPeaks = 45 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000001000111100110100100010010110011000101100000101110011011001001011100101101101011111111111111000000000000000000000000000 +56.0503 6.4885 +58.0653 3.73732 +70.0656 86.25125 +72.0441 3.27569 +72.0818 2.78119 +74.061 1.69787 +82.0665 3.86737 +83.0618 2.03659 +84.081 7.5904 +86.0597 2.37387 +86.0977 2.18522 +97.0769 12.97985 +98.0858 77.39031 +99.0925 1.82364 +100.0764 100 +112.1003 4.05317 +113.1079 6.38702 +125.1089 1.02358 +128.0951 9.53837 +141.1381 2.65399 +143.1183 42.21809 +167.0743 1.68787 +171.1491 4.26611 +178.0674 1.38488 +179.0736 8.53366 +180.0809 6.79434 +192.082 1.14063 +198.0381 4.70773 +199.0467 1.73074 +204.0815 2.27097 +205.0883 1.17893 +206.0877 13.17993 +207.1029 1.79506 +210.041 1.92082 +211.0456 14.04459 +212.0532 13.00843 +222.0915 83.85022 +224.0527 4.31899 +226.034 2.53823 +236.0531 7.80049 +238.0698 5.05074 +239.0751 7.68329 +240.0661 1.01658 +241.0549 2.47249 +254.0627 14.97785 + +# SampleName = Adenosine_Diphosphate +# InChI = InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) +# InChIKey = XTWYTFMLZFPYCI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590600000322411 +# MSLevel = MS2 +# IonizedPrecursorMass = 428.03735 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011110011001100110100001001110111100111101111110111010101111011111011111000000000000000000000000000 +69.0342 1.16193 +97.0291 8.13487 +119.0366 9.26384 +136.0629 100 +137.0468 1.5149 +148.064 2.36643 + +# SampleName = Adiphenine +# InChI = InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 +# InChIKey = JGOAIQNSOGZNBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6649599999946076 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.19647 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000010000100000001101101010100011011001001000001000001101111001111111111111000000000000000000000000000 +100.1126 1.0698 +239.1059 1.78139 +312.192 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.660468000006631 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.16008 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +148.076 7.90798 +158.9648 1.49294 +166.0864 12.77607 +222.1482 67.11656 +240.1586 100 + +# SampleName = Adiphenine +# InChI = InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 +# InChIKey = JGOAIQNSOGZNBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6649599999946076 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.19647 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000010000100000001101101010100011011001001000001000001101111001111111111111000000000000000000000000000 +72.0804 3.16327 +100.1122 1.47189 +115.0546 1.15577 +128.0623 3.79009 +141.0702 4.54394 +151.0551 3.69221 +152.0622 95.81424 +165.07 100 +166.0785 25.80175 +167.0864 32.75718 +169.0657 3.81091 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.660468000006631 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.16008 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +57.0699 1.30625 +120.0803 1.05467 +121.0649 2.0696 +130.065 1.60542 +133.0527 1.52822 +148.0755 100 +166.0864 11.88813 +222.1485 3.0119 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.660468000006631 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.16008 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +53.0398 1.20861 +55.0188 4.01124 +57.0701 11.01498 +65.0384 12.56554 +67.0486 1.33596 +77.0393 84.7191 +78.0447 5.08989 +79.0546 19.4382 +80.0503 14.55805 +81.0367 3.65543 +81.0617 1.31049 +90.0477 2.15693 +91.0549 100 +92.0574 5.94757 +93.0683 15.71536 +94.0633 3.43596 +95.0499 23.40075 +102.0459 2.62247 +103.0549 29.42697 +104.0503 8.50936 +105.0565 10.3633 +106.0575 3.03858 +107.0501 9.93258 +117.0579 13.01873 +118.0652 9.24719 +119.0626 3.06742 +120.0625 7.34082 +121.0653 10.57303 +128.0484 1.08839 +130.0657 12.30712 +131.0527 2.48577 +133.0528 13.54307 +134.0613 3.89139 +135.0685 1.69176 +146.0611 3.76779 + +# SampleName = Alfentanil +# InChI = InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3 +# InChIKey = IDBPHNDTYPBSNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6651160000501477 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.26153 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000001000100001010110010110000011111110100000101111101101111110101111101101111001111111111001111111111111000000000000000000000000000 +268.178 4.30377 +385.2367 1.47449 +417.262 100 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.660468000006631 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.16008 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +55.0183 8.17658 +57.0702 19.87387 +65.0377 2.78018 +67.0504 1.22306 +68.0471 1.06198 +77.0389 49.2973 +78.0431 1.92144 +79.0544 37.36937 +80.05 17.38739 +81.0344 6.04324 +91.0546 100 +92.0521 4.06486 +93.0698 40.10811 +94.066 5.34775 +95.0493 14.1009 +102.0481 1.31568 +103.0545 54.73874 +104.049 3.19892 +105.0583 12.98739 +106.0634 5.79459 +107.0493 7.06667 +108.0521 1.3618 +109.063 1.04144 +110.0593 1.16108 +117.0574 12.60541 +118.0651 17.87387 +119.0534 7.04505 +120.0797 26.64865 +121.0648 72.68468 +128.0508 1.71351 +130.065 45.58559 +131.0524 10.70631 +133.0521 55.45946 +134.0598 3.09946 +135.0679 5.79459 +136.0742 1.14234 +146.0598 5.55315 +147.0678 4.44685 +148.0754 16.11892 + +# SampleName = Alfentanil +# InChI = InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3 +# InChIKey = IDBPHNDTYPBSNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6651160000501477 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.26153 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000001000100001010110010110000011111110100000101111101101111110101111101101111001111111111001111111111111000000000000000000000000000 +94.0654 1.85122 +99.0555 16.25655 +99.0815 3.48371 +122.0972 1.18022 +132.0809 10.59011 +141.0774 1.26908 +150.0909 3.60902 +154.1209 1.04545 +165.1023 50.39872 +170.1038 28.6056 +183.1126 10.09342 +197.1281 100 +236.1507 5.3429 +254.1595 4.95899 +268.1766 17.1907 +286.1535 2.45842 +314.1856 57.56437 +385.2346 8.43244 + +# SampleName = Amfenac +# InChI = InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18) +# InChIKey = SOYCMDCMZDHQFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6607239999993908 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.09748 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000100000010000000100000000011011000011101100100001110101110111111011111000000000000000000000000000 +57.0697 3.34934 +68.0131 1.15459 +70.0653 5.369 +77.0391 64.45415 +78.0348 1.96376 +88.0764 3.06769 +91.054 1.94956 +95.0499 15.72271 +96.0462 1.73865 +104.0502 79.01747 +105.0344 30.87336 +115.0562 4.75109 +116.0611 1.44127 +118.0663 1.12402 +120.0448 1.24214 +128.063 3.08952 +129.0691 2.00764 +132.0448 100 +139.0554 2.18144 +140.0596 2.19651 +141.07 3.73144 +144.0576 4.87773 +145.0663 1.83057 +150.0553 16.71179 +152.0623 7.78821 +153.0705 6.85153 +154.0737 4.15721 +155.086 7.72707 +160.0404 1.6655 +164.0619 2.90393 +165.0707 44.49782 +166.0685 8.93013 +167.0739 88.40611 +168.0591 1.86397 +177.0564 1.8286 +179.0753 1.38122 +180.0814 26.44105 +181.0879 7.83406 +182.0961 8.17904 +183.0774 4.78821 +190.0662 3.49563 +191.0736 4.07205 +192.0809 3.41266 +193.083 4.15939 +194.0654 2.14039 +195.0685 83.84279 +208.0759 12.24672 +209.0839 20.9607 +210.0916 25.69869 + +# SampleName = Alfentanil +# InChI = InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3 +# InChIKey = IDBPHNDTYPBSNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6651160000501477 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.26153 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000001000100001010110010110000011111110100000101111101101111110101111101101111001111111111001111111111111000000000000000000000000000 +56.0503 5.51483 +67.0538 20.24433 +68.0493 1.39791 +69.0694 10.30017 +70.029 15.95462 +71.0549 2.7288 +77.0388 7.8185 +79.0549 16.2897 +80.0503 5.11693 +81.0679 11.82548 +82.0643 3.89878 +83.0534 2.29703 +85.0418 2.04328 +87.0555 8.27225 +91.0541 1.79232 +93.0663 3.7103 +94.0656 36.47469 +95.0426 1.33857 +95.0727 14.26876 +96.0812 9.81501 +97.0485 5.47993 +97.0702 1.80279 +99.0562 69.24956 +99.0918 1.30471 +104.0511 2.7829 +105.0701 2.10506 +106.0672 2.84188 +107.0741 7.3438 +108.0814 11.97208 +109.0874 23.38569 +110.097 2.98883 +111.057 1.68621 +112.075 2.21745 +112.1131 1.15218 +117.0575 1.68482 +118.0641 1.11658 +120.0804 4.73647 +122.0954 16.45026 +125.0712 2.55637 +126.0909 1.01291 +132.0815 53.08901 +136.068 1.76405 +137.0735 6.9075 +137.1087 2.0185 +138.0855 1.07644 +140.1068 6.2548 +141.0758 1.14415 +149.0718 2.24154 +150.0816 7.17277 +154.1219 1.09319 +160.1114 2.89319 +163.087 5.25305 +165.1028 100 +170.1054 1.94171 +183.1132 26.88307 +197.1284 11.95462 + +# SampleName = Amfenac +# InChI = InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18) +# InChIKey = SOYCMDCMZDHQFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6607239999993908 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.09748 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000100000010000000100000000011011000011101100100001110101110111111011111000000000000000000000000000 +57.07 2.17987 +70.0651 3.30906 +71.0852 1.17844 +77.039 4.08994 +88.0764 4.89293 +95.05 1.16631 +104.0505 6.92577 +105.034 8.75089 +132.0446 47.10921 +144.0576 1.81085 +150.055 9.9429 +155.0861 1.97859 +160.039 4.12919 +165.0708 6.9379 +167.0738 7.86581 +180.0799 1.55389 +181.0866 1.38116 +182.0961 5.6581 +183.0801 2.74804 +192.0812 3.35832 +193.0728 1.74804 +195.0682 25.76017 +208.0758 1.74019 +209.0838 9.85724 +210.091 100 +256.2629 3.1142 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6685040000036224 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07267 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +124.0507 2.86847 +181.072 100 +182.0752 3.15343 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6685040000036224 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07267 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +69.0442 5.64141 +96.0559 16.90923 +97.0436 1.2877 +124.0506 100 +125.0539 2.66504 +137.0822 1.16842 +142.0616 2.66542 +181.0725 41.93548 +182.0739 1.52251 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6669119999855866 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.11757 +# NumPeaks = 7 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +106.0652 8.75189 +160.0426 8.28777 +174.0548 4.7377 +191.0812 3.81296 +192.0477 3.95719 +333.0898 2.98941 +350.1148 100 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6669119999855866 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.11757 +# NumPeaks = 27 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +70.0648 4.10906 +79.0537 1.32886 +96.044 1.1594 +106.0645 100 +114.0003 10.01258 +114.0385 4.73574 +118.0645 3.06963 +146.0594 3.01678 +160.0416 35.19295 +164.0523 11.4052 +165.0651 4.20721 +174.0536 35.78859 +187.0524 1.52223 +188.0584 1.2974 +192.0465 48.2802 +193.0594 3.13633 +211.0701 7.09312 +215.0471 2.1422 +218.0255 4.20302 +259.0877 3.36577 +261.1026 1.09018 +287.0836 1.61284 +289.0975 1.35403 +305.093 4.33305 +305.1452 1.08725 +333.0898 2.58977 +350.1144 1.48993 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6685040000036224 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07267 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +67.0284 2.24755 +68.0354 1.8217 +69.0446 100 +70.0465 2.14858 +80.0133 1.0918 +81.045 2.56938 +83.025 9.08994 +94.0408 3.68533 +95.0244 3.3749 +96.0561 86.60122 +97.0444 5.87424 +108.0544 1.1653 +109.0274 18.32316 +122.0371 1.67525 +124.0511 95.64871 +125.0549 2.73017 +140.0448 1.078 +142.0622 3.96922 +181.0722 2.93447 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6669119999855866 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.11757 +# NumPeaks = 32 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +70.0671 5.25915 +74.0087 2.58122 +79.0564 4.58967 +86.0092 1.523 +87.028 1.15962 +91.0566 4.74272 +96.0464 1.96901 +106.0673 100 +114.003 21.17371 +114.0399 17.52113 +118.0673 17.92488 +119.0521 2.15869 +121.0132 4.02066 +122.0621 1.59061 +128.0566 1.16244 +130.0672 1.65915 +137.043 1.81315 +137.0734 4.08638 +142.0351 1.30423 +146.0622 7.26009 +147.0294 3.60188 +160.0458 19.69014 +162.0407 2.96056 +164.0563 11.03286 +165.0689 6.3784 +174.0571 11.85915 +190.0361 1.53521 +192.0515 6.11925 +200.0965 1.32864 +218.03 1.10892 +259.0896 1.01408 +305.1511 1.077 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6669119999855866 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.11757 +# NumPeaks = 34 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +68.013 2.16021 +68.0485 1.13263 +70.065 6.53863 +74.0067 3.56424 +79.0547 18.78967 +86.0065 5.52856 +87.0265 4.50427 +91.0545 13.30707 +94.0655 1.4281 +96.0444 1.78923 +103.0541 1.63274 +106.0651 100 +114.0004 14.48895 +114.0374 27.30357 +117.0575 3.52046 +118.0651 26.58131 +119.0498 1.90195 +121.0108 7.48632 +122.0598 1.74108 +123.0269 1.20158 +128.0511 2.30685 +130.0649 3.33005 +131.0659 1.31867 +135.0278 1.93259 +137.0423 3.24798 +137.0705 3.28628 +142.0334 1.4292 +146.0599 6.29678 +147.0264 5.03611 +160.0432 5.34143 +162.0376 2.24338 +164.0522 2.22587 +165.0661 1.32961 +174.0484 2.27074 + +# SampleName = Apramycin +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-XZEBHBPDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6668679999393134 +# MSLevel = MS2 +# IonizedPrecursorMass = 540.28820 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +162.074 2.238 +163.1066 6.48749 +180.0838 3.357 +181.0948 2.32522 +182.0793 1.77755 +199.1078 16.89655 +200.0932 1.12441 +201.1207 1.69236 +217.1177 51.82556 +230.1528 1.01961 +271.128 14.50304 +289.1386 1.23732 +295.1299 1.06897 +308.1646 2.30899 +312.1492 1.71264 +313.1393 1.71467 +323.1354 1.1785 +325.1821 1.60717 +326.1688 4.33874 +330.1594 1.48749 +343.1961 7.1332 +344.1829 33.02231 +360.174 1.59297 +361.2078 21.02096 +362.1909 11.61596 +378.1862 100 +379.222 4.25287 +505.2476 1.36444 +523.2588 24.76673 +540.2864 46.43002 + +# SampleName = Betaxolol +# InChI = InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 +# InChIKey = NWIUTZDMDHAVTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602120000707146 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.22268 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000001000000000001000001010000000100010001000010100100010000100110010100010001111011000001100011011111111011111111111000000000000000000000000000 +308.2179 100 + +# SampleName = Apramycin +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-XZEBHBPDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6668679999393134 +# MSLevel = MS2 +# IonizedPrecursorMass = 540.28820 +# NumPeaks = 71 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +60.0426 16.17486 +68.0478 19.04762 +69.0302 6.97424 +70.0641 7.47385 +72.0446 34.17642 +73.0282 5.12646 +74.0596 30.88212 +80.051 8.25137 +81.0328 18.2904 +82.0294 5.40671 +82.0642 17.33021 +83.0498 7.64169 +84.0451 57.4395 +85.0331 4.67135 +86.0605 58.97736 +90.0543 14.34817 +94.0653 18.96956 +96.0458 71.30367 +96.0815 4.7502 +97.0301 9.1413 +97.0793 3.99375 +98.0609 43.34114 +99.0457 7.17252 +102.056 31.88915 +108.0421 7.40203 +108.082 12.97424 +109.029 7.37783 +109.0774 5.18111 +110.0601 73.95785 +111.0458 33.91881 +112.0759 4.6815 +114.0565 17.72834 +116.0735 25.33958 +120.0837 5.36612 +122.0634 24.21546 +124.0801 12.33411 +126.0559 100 +127.08 4.18189 +128.0725 22.09212 +132.0441 6.58782 +134.0868 7.39891 +135.0936 14.41842 +136.0787 14.28571 +138.0577 10.06245 +140.072 18.39969 +142.0491 12.48244 +144.0676 44.05933 +145.0958 16.23731 +146.0798 11.84231 +149.0734 4.19204 +150.0538 14.60578 +151.0833 6.30367 +152.0974 13.23966 +153.0994 13.24746 +154.0841 6.605 +156.0605 5.12646 +162.0786 27.91569 +163.1043 35.43326 +164.0707 13.52069 +168.0647 18.18891 +172.0966 8.36846 +181.099 8.84465 +182.0786 5.96487 +187.1161 4.95863 +199.1087 78.2982 +200.0987 14.79313 +217.1183 87.82201 +225.1194 5.86885 +253.1187 7.40203 +271.1275 5.00703 +313.1355 4.17877 + +# SampleName = Boldenone_Undecylenate +# InChI = InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1 +# InChIKey = AHMMSNQYOPMLSX-KEZAGTACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687320000651198 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.33699 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100001001111001000100000010111011010110101100111000000000000000000000000000 +55.0542 7.63516 +67.0541 35.66058 +69.07 10.08951 +77.0386 2.5009 +79.0548 19.33405 +81.0703 40.69101 +83.086 10.86108 +85.0658 6.38382 +91.0553 6.94594 +93.0706 38.05943 +95.0861 7.21625 +97.065 1.74364 +97.1041 1.64912 +99.0817 2.15718 +105.0709 7.59936 +107.0862 34.65807 +109.1017 2.78912 +119.0856 4.82277 +121.0654 100 +121.1095 3.42284 +133.0638 1.72431 +133.1008 3.76656 +135.0724 3.01289 +135.1171 58.96885 +145.068 3.39599 +145.1014 1.72091 +147.0795 8.93126 +147.0954 5.43323 +147.119 9.76549 +149.1332 10.40279 +158.0732 1.64035 +159.0809 4.92839 +161.091 1.65181 +161.117 1.63731 +161.1349 2.17687 +173.0969 14.82993 +187.1121 2.33262 + +# SampleName = Apramycin +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-XZEBHBPDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6668679999393134 +# MSLevel = MS2 +# IonizedPrecursorMass = 540.28820 +# NumPeaks = 51 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +72.0446 1.69541 +84.0466 2.15734 +96.0464 4.8704 +98.0617 1.35956 +102.0557 1.46344 +110.0609 2.55169 +111.0444 2.74634 +122.0601 1.38275 +126.0563 3.86485 +128.0706 3.82451 +135.0937 1.3646 +136.0745 1.3767 +140.0703 1.33838 +142.0533 1.46041 +144.0661 3.82753 +145.0929 1.18003 +150.0533 1.0348 +153.1067 1.0469 +162.0758 11.95159 +163.1066 13.62582 +164.0715 1.74786 +168.0699 1.47352 +169.0959 1.27584 +180.0864 6.73323 +181.0975 5.12052 +182.0779 1.89612 +187.1098 1.96672 +199.1076 25.68835 +200.0921 7.00555 +201.1235 4.50227 +217.1185 100 +230.1465 1.07917 +243.1317 1.61674 +253.1186 2.15532 +254.1391 1.04488 +255.1289 1.75593 +271.1281 10.75139 +277.1176 1.05093 +289.1423 3.32224 +290.1502 1.03782 +295.1242 3.08422 +308.1635 2.46899 +312.1506 2.40948 +313.1414 4.68482 +326.1725 4.7181 +330.1619 1.73878 +343.1964 2.3056 +344.1808 9.00252 +361.2032 1.98991 +362.1943 2.53757 +378.1878 6.62431 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6612600000153179 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.11723 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +108.0457 1.58809 +152.035 2.16681 +156.0822 4.0034 +169.0665 2.13787 +181.0663 1.14851 +183.0693 5.87234 +184.077 46.55319 +196.0772 4.48085 +198.0927 3.37957 +212.1451 11.22553 +238.1234 4.74043 +239.1308 4.19021 +240.139 100 +242.0821 7.18723 +248.0389 2.23234 +256.1321 1.15106 +266.1181 10.81702 +283.121 6.55319 +284.1287 29.68511 +292.0277 10.33617 +348.0927 3.48894 +365.1193 6.58723 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6612600000153179 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.11723 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +57.0696 3.34712 +108.0448 5.95296 +128.0622 1.43958 +129.0703 6.00892 +139.0538 1.05515 +141.0698 10.09732 +152.035 6.75345 +153.07 5.12976 +155.072 1.2279 +156.0811 74.8013 +157.0668 1.24412 +166.0651 8.11841 +167.0741 2.28305 +168.0656 4.6837 +169.0656 12.96026 +170.0962 9.1322 +171.0802 3.44444 +180.0824 2.26196 +181.0652 4.90673 +182.0605 6.00649 +183.068 42.56285 +184.0755 100 +185.0754 2.54501 +195.0683 9.65126 +196.0758 58.14274 +197.0788 4.46878 +198.0917 9.05921 +200.0718 1.45661 +208.0805 1.25466 +209.0835 2.98378 +210.0543 4.64152 +210.0914 2.14599 +212.1438 26.34225 +224.0698 1.65126 +224.1064 1.01622 +225.0548 3.76561 +227.0572 2.75345 +229.0262 1.1768 +229.0719 2.60503 +238.1225 14.03893 +239.1289 1.81914 +240.0651 26.0665 +240.1382 18.45093 +242.0807 19.04298 +248.1063 1.08759 +256.1315 5.25304 +266.1169 8.68613 +283.1187 1.37226 +284.1277 2.07299 + +# SampleName = Buprenorphine +# InChI = InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 +# InChIKey = RMRJXGBAOAMLHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652079999867055 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.31150 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001011000000010110011101001010110001001001110010101110001111011000011111011111111011011111111111000000000000000000000000000 +468.3082 100 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6612600000153179 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.11723 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +57.0701 1.40109 +78.0376 1.60596 +80.0502 1.39654 +91.0549 3.7924 +96.0455 1.09993 +103.054 1.23492 +104.0501 1.03358 +115.0558 16.44662 +116.0562 2.52675 +117.0625 1.78352 +124.0408 1.9349 +127.0552 6.62873 +128.0631 35.12406 +129.0712 25.34714 +130.0656 4.36945 +131.0512 1.112 +139.0553 31.36809 +140.0538 6.30207 +141.0707 30.07057 +145.0662 11.89392 +149.0485 1.12952 +151.0562 1.37491 +152.0629 9.05418 +153.0688 5.91282 +154.0667 16.2076 +155.0581 13.85158 +156.0819 100 +157.0675 1.22354 +164.0381 1.38743 +165.0703 1.83701 +166.066 15.21739 +167.0727 15.59299 +168.06 49.21466 +169.0669 16.16208 +170.0893 3.13226 +178.072 1.49442 +179.0712 1.38174 +180.0813 3.46574 +181.0665 5.29934 +182.0626 10.90712 +183.0699 54.58684 +184.077 7.67812 +185.0611 2.00888 +194.0623 9.57318 +195.0694 12.91828 +196.0773 57.15912 +197.0739 1.60824 +200.0708 1.40337 +208.0774 5.85477 +210.0718 1.99977 +222.0603 1.42955 +227.0591 1.34418 +240.0665 17.58479 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 +# InChIKey = VMWNQDUVQKEIOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652160000157892 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.13387 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +152.0623 4.27861 +164.0623 1.0796 +165.0703 11.09142 +176.0628 2.82183 +178.0784 1.1079 +189.07 100 +190.0783 29.35945 +191.0859 11.8097 +200.0625 5.65609 +201.0709 1.66107 +219.0793 1.00435 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6678720000081739 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.18709 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +86.0612 1.91179 +113.0605 2.95943 +130.0869 11.64988 +321.0734 100 +363.0849 52.16444 +381.0971 1.36237 + +# SampleName = Betaxolol +# InChI = InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 +# InChIKey = NWIUTZDMDHAVTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602120000707146 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.22268 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000001000000000001000001010000000100010001000010100100010000100110010100010001111011000001100011011111111011111111111000000000000000000000000000 +53.0391 2.75886 +55.0174 2.05259 +55.0541 71.42522 +56.0495 61.16459 +57.0336 1.99718 +57.0692 1.49988 +58.0646 15.7854 +65.038 4.82273 +67.0533 8.15215 +70.0655 1.07138 +72.0809 29.84269 +74.0603 35.83001 +77.039 56.4217 +78.0474 2.74712 +79.0548 40.64334 +81.0702 2.50998 +84.0812 8.53017 +91.055 100 +93.0703 16.21742 +95.0497 20.0634 +98.0971 4.47992 +100.1127 6.57431 +102.047 2.20639 +103.0547 61.39939 +104.0628 11.68584 +105.0707 44.75229 +107.0505 7.85161 +109.0665 1.24607 +115.0548 38.41277 +116.0624 15.06927 +116.1098 2.52641 +117.0701 13.89998 +118.0647 1.94905 +119.0476 1.33341 +119.0869 2.59216 +120.0622 2.4912 +121.0654 26.88425 +127.0544 2.74712 +128.0625 25.5459 +129.0707 13.22846 +130.0757 2.30124 +131.0514 7.29984 +131.0898 2.09815 +132.0602 2.11247 +133.0649 10.19488 +141.0705 15.16318 +142.0777 2.93731 +143.0821 1.36253 +144.0576 10.58464 +145.0644 10.29115 +147.0807 1.89974 +148.0765 1.70416 +152.0644 1.28692 +153.0714 2.37145 +155.0841 1.06105 +157.0645 4.19817 +158.0747 1.26344 +159.0806 2.50528 +169.0665 1.23738 +171.0842 1.32778 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6619640000167237 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.11380 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0499 100 +58.0655 4.79843 +68.0495 2.75339 +70.0541 1.00539 +77.039 25.03672 +83.061 21.08699 +85.0768 1.58854 +91.0558 3.56618 +92.0508 1.48294 +93.0583 1.76759 +94.066 47.8864 +95.0499 9.3243 +103.0525 1.8345 +104.0499 13.47642 +106.0665 1.77575 +115.0555 2.19357 +117.0572 3.47805 +118.0657 6.16615 +119.0578 1.79207 +128.0497 9.09091 +130.0653 6.04864 +131.0706 1.13547 +132.0441 1.75453 +132.0805 8.84772 +144.0721 1.98303 +145.0757 3.85996 +146.06 6.37833 +158.0753 1.10772 +159.0924 4.23862 +160.0869 2.81214 +171.0552 1.31467 +188.0831 1.96507 + +# SampleName = Alfentanil +# InChI = InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3 +# InChIKey = IDBPHNDTYPBSNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6651160000501477 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.26153 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000001000100001010110010110000011111110100000101111101101111110101111101101111001111111111001111111111111000000000000000000000000000 +67.0539 4.04289 +69.0698 2.83664 +70.0287 2.62062 +79.0552 4.35509 +80.0495 1.06969 +81.0692 2.89026 +87.0553 3.2608 +94.0655 7.70892 +95.0737 3.62819 +96.081 2.40776 +97.0507 2.43299 +99.0566 40.20814 +99.0906 1.83538 +107.0737 1.61306 +108.0824 2.80826 +109.0872 4.75087 +120.0812 1.74866 +122.0958 6.25039 +132.0811 28.05109 +137.0734 3.34279 +137.1084 1.38505 +140.1071 2.0924 +141.0775 1.28414 +150.0876 3.89467 +160.1107 1.82435 +163.0857 1.81646 +165.1026 100 +170.1043 8.88836 +183.1131 30.14822 +197.1284 43.10943 +254.1592 1.25355 +286.1542 2.41091 +314.187 10.07569 + +# SampleName = Salbutamol +# InChI = InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 +# InChIKey = NDAUXUAQIAJITI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.660468000006631 +# MSLevel = MS2 +# IonizedPrecursorMass = 240.16008 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000011000010000100010000100110010000010001100011000001101011010111111011111111111000000000000000000000000000 +55.0188 1.31389 +57.0702 8.17963 +77.0389 2.63122 +79.0543 6.10084 +80.0499 3.65109 +81.0342 1.80544 +91.0549 10.21247 +93.0704 9.98737 +94.0667 1.66188 +103.0545 9.60032 +105.0652 1.54703 +106.0659 4.0588 +107.0484 1.01309 +117.058 1.05329 +118.0652 7.67084 +119.0503 3.24911 +120.081 20.27105 +121.0651 54.70311 +130.0655 34.15643 +131.0509 7.56403 +133.0525 32.53704 +135.068 1.35179 +136.0751 2.39463 +146.0597 1.58378 +147.068 1.49765 +148.0759 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 +# InChIKey = MKXZASYAUGDDCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6595799999900009 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.20155 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +69.069 1.3266 +77.0387 2.69754 +79.0541 2.35733 +81.0704 1.14289 +91.0542 22.49781 +102.0472 1.36084 +103.054 1.79214 +104.0622 1.21949 +105.0692 2.3288 +107.0483 4.21422 +115.0539 21.37621 +116.0618 5.96356 +117.0701 4.45347 +119.0855 2.01054 +121.0645 11.07989 +127.0532 2.59877 +128.0616 61.8525 +129.0693 7.26734 +130.0772 1.40869 +131.0488 4.07814 +132.056 6.87665 +135.0788 4.20544 +141.0691 22.08077 +142.0773 3.69622 +143.0486 1.97871 +143.0856 1.50966 +144.0563 10.08999 +145.0636 8.91791 +146.0726 1.30948 +147.0794 13.39772 +152.0622 2.94776 +153.0685 4.18349 +154.0757 3.20896 +155.0491 1.11392 +155.0842 2.28929 +156.0559 21.88543 +157.0645 5.83845 +158.0719 11.06453 +159.0795 9.56321 +165.0695 7.55487 +166.0779 3.67647 +167.0844 1.759 +169.0641 4.56102 +170.0719 9.33714 +171.0796 100 +172.0856 1.87116 +173.0968 5.36435 +179.0851 1.72212 +181.0998 2.39684 +183.0798 4.47761 +184.0859 1.87599 +185.0957 1.70874 +197.0947 2.30026 +198.1025 8.54697 +199.1107 1.22322 +213.126 2.00702 + +# SampleName = Boldenone_Undecylenate +# InChI = InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1 +# InChIKey = AHMMSNQYOPMLSX-KEZAGTACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687320000651198 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.33699 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100001001111001000100000010111011010110101100111000000000000000000000000000 +55.0546 12.63276 +57.0697 1.12533 +67.0539 40 +69.07 12.588 +77.039 7.41811 +79.0547 32.79756 +81.0701 44.17091 +83.0865 7.93489 +85.0658 4.56968 +91.055 18.6002 +93.0706 45.14751 +95.0476 1.72655 +95.0861 8.72431 +97.0658 1.4708 +99.081 1.33733 +103.0549 1.34608 +105.0705 13.38149 +107.0863 29.80671 +109.0644 1.13611 +109.1018 1.98006 +115.0546 1.09013 +117.0703 2.14039 +119.0857 6.66328 +121.0653 100 +121.1119 1.02543 +131.0862 1.50031 +133.0622 1.2765 +133.0965 3.02543 +135.0737 2.93184 +135.1172 25.85961 +145.0669 4.36826 +145.1042 2.72431 +147.0836 9.21261 +147.1179 5.49949 +149.1329 2.37436 +155.0886 1.09217 +158.0723 3.41811 +159.0816 3.56053 +161.0962 1.66979 +171.0813 1.06551 +173.0968 7.18413 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6685040000036224 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07267 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +52.022 1.01943 +53.0106 1.94487 +54.0211 23.65655 +55.0273 3.7676 +56.0408 1.22863 +57.0457 2.14753 +65.0151 1.1515 +66.0222 3.37101 +67.0296 28.95102 +68.0087 1.35653 +68.0349 11.54075 +69.0448 100 +70.0481 3.43248 +72.0326 2.19314 +79.0309 2.09994 +81.0099 8.63573 +81.0422 4.73131 +82.0178 17.16835 +83.0247 2.5699 +93.0419 1.22725 +94.0393 8.39183 +95.0245 3.68828 +96.0556 5.0585 +109.0281 38.21138 +110.0317 1.75947 +121.0535 3.13702 +122.0394 1.27226 +124.0504 1.76661 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604039999729139 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.17573 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +58.0646 1.95833 +91.0543 2.41369 +107.0495 48.43006 +119.0493 2.35342 +137.0597 100 +149.0963 4.66146 +154.0866 11.1756 +166.1229 20.09673 +302.1741 79.16667 + +# SampleName = ANILERIDINE +# InChI = InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3 +# InChIKey = LKYQLAWMNBFNJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6658640000409832 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.22302 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000001110000000000010100000000101101000100111011011000101011000101101101101111111111111000000000000000000000000000 +120.0818 1.23138 +353.2232 100 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6685040000036224 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07267 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +54.0221 7.96996 +55.0297 2.03314 +66.022 1.38426 +67.0279 8.85034 +68.036 4.88555 +69.0445 100 +70.0456 2.36199 +72.0315 1.39306 +80.0136 1.3884 +81.0434 5.08338 +82.0164 5.74832 +83.0259 3.3651 +94.0409 5.78457 +95.0254 3.9363 +96.0569 17.0637 +97.0463 1.71724 +109.028 32.04039 +110.0299 1.03625 +121.0532 1.57535 +122.0372 1.11911 +124.052 7.46763 + +# SampleName = Ampicillin +# InChI = InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) +# InChIKey = AVKUERGKIZMTKX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6669119999855866 +# MSLevel = MS2 +# IonizedPrecursorMass = 350.11757 +# NumPeaks = 38 +# MolecularFingerPrint = 000000010010000000100000000000000001000000000010000001000000000001000000010001101011100100010011100000001000010100001011111001100010100110110111010111100101111111111000000000000000000000000000 +58.9964 1.82253 +68.0136 4.47303 +68.0491 2.31074 +70.066 8.97575 +74.0072 3.78196 +77.0395 2.69009 +79.0551 53.35642 +82.0663 1.05624 +86.007 10.80158 +87.0276 11.98252 +90.0478 3.23272 +91.0558 37.29177 +94.0664 1.85057 +96.046 2.02045 +103.0558 5.41811 +104.0551 1.35873 +106.0664 100 +109.0756 1.2954 +114.0021 10.01484 +114.0389 27.70905 +115.0556 1.31816 +116.0546 1.26686 +117.0587 11.85222 +118.0375 2.10952 +118.0662 28.07191 +119.0539 1.47254 +121.0123 13.49827 +123.0267 1.34488 +128.052 3.07109 +130.0668 6.00858 +135.028 2.59772 +137.0423 2.29095 +137.0715 1.18819 +146.0616 5.24658 +147.0287 4.59508 +160.0426 1.30068 +162.0412 1.27016 +173.0323 1.82583 + +# SampleName = Adenosine_Diphosphate +# InChI = InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) +# InChIKey = XTWYTFMLZFPYCI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590600000322411 +# MSLevel = MS2 +# IonizedPrecursorMass = 428.03735 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011110011001100110100001001110111100111101111110111010101111011111011111000000000000000000000000000 +97.0292 1.51791 +136.0618 100 +330.0605 1.52848 +348.0705 27.55138 +428.0349 5.89548 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0013400000398178236 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.04993 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +84.585587 0.064102 +93.033134 0.063194 +101.77961 0.05528 +109.028229 0.251586 +109.711578 0.070722 +111.007355 0.602757 +121.028114 1.151522 +123.082275 0.073444 +127.038353 0.081965 +135.043365 0.114401 +137.023163 3.344438 +145.063843 0.073323 +147.045242 0.081875 +149.023178 1.288667 +153.018036 3.042428 +155.219711 0.062324 +161.059799 0.815657 +161.579605 0.055505 +163.038818 0.989587 +165.018112 9.239753 +166.026489 0.503216 +166.957855 0.066494 +168.781387 0.059271 +173.059433 0.393221 +177.018448 0.253413 +183.044296 0.151705 +185.058762 0.177432 +187.039139 0.563805 +191.033508 0.328617 +193.050293 0.202465 +195.028717 0.942582 +201.054565 2.204552 +205.049713 0.515931 +211.039886 0.081275 +213.054535 1.098793 +215.033997 0.534474 +217.04895 0.079803 +219.064774 0.675791 +228.898575 0.097066 +229.04953 15.633643 +230.052841 0.275549 +233.045898 0.174003 +239.033356 0.338574 +241.049942 0.180707 +243.029129 0.117856 +247.060272 4.598411 +248.062073 0.096097 +256.863495 0.107471 +257.044586 17.44147 +258.048859 0.302642 +261.035339 0.085195 +267.029022 0.138087 +274.047363 2.635692 +275.055328 1.291417 +277.284393 0.068646 +285.039612 8.588722 +286.042206 0.223816 +294.618744 0.06042 +302.052155 0.095778 +302.456787 0.474347 +303.049866 100 +303.64743 0.416242 +303.818787 0.15708 +304.052795 33.066253 +304.285614 0.183029 +304.646606 0.122117 +307.559784 0.059155 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.12358 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +90.26461 0.055936 +94.085289 0.06268 +95.539795 0.067585 +96.858139 0.059666 +102.825806 0.062378 +116.069061 0.058029 +124.478836 0.06823 +131.283493 0.06316 +132.748184 0.054861 +134.997864 0.059966 +135.623428 0.06786 +188.071579 0.136575 +188.431351 0.078402 +194.212753 0.05708 +208.285187 0.076418 +275.093964 0.502526 +291.090759 0.337067 +291.527527 0.09069 +291.879242 0.147837 +292.098145 30.843661 +292.66745 0.07664 +293.100952 0.864196 +302.483185 0.103331 +303.090942 0.23078 +304.098175 1.819306 +305.10556 1.009619 +306.077667 1.651239 +308.128723 0.092575 +318.077057 0.277458 +319.080719 0.127296 +319.241943 0.061977 +320.093536 23.507355 +320.445984 0.38887 +321.10083 100 +321.51535 0.166678 +321.756073 0.290186 +321.898376 0.073415 +322.103973 3.229203 +323.779083 0.055441 +335.422363 0.170683 +335.600952 0.064083 +335.855896 0.214509 +336.123688 39.590974 +336.393768 0.141304 +336.592255 0.100847 +336.858459 0.146739 +337.126862 35.068306 +337.397369 0.119166 +337.841553 0.069159 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.16545 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +94.243469 0.056076 +103.908745 0.05367 +109.625771 0.055139 +110.282104 0.066494 +123.090012 0.058352 +123.367477 0.067537 +145.954025 0.070499 +154.216446 0.157067 +154.765701 0.056038 +155.056595 0.05742 +188.443527 0.069578 +218.464355 0.064463 +220.535416 0.068764 +236.064697 0.05945 +250.329132 0.085384 +251.091553 100 +251.383865 0.181165 +251.548431 0.329087 +251.811584 0.08252 +252.094528 0.305295 +283.422455 0.072263 +291.488678 0.057209 +302.515472 0.066377 +305.678986 0.055476 + +# SampleName = (-)-Epicatechin +# InChI = InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +# InChIKey = PFTAWBLQPZVEMU-UKRRQHHQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005831999999372783 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.08632 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +94.530678 1.132555 +108.531212 1.120632 +109.815521 1.223868 +113.453415 1.034004 +118.686882 1.040812 +123.044113 97.987575 +139.039093 100 +147.04422 11.983919 +148.509491 0.953961 +151.039139 24.781469 +152.226196 1.051045 +165.05484 44.611552 +167.568771 1.136617 +168.712692 1.138214 +169.0495 1.662804 +205.065735 3.745277 +220.537109 1.31534 +233.060287 34.052021 +235.076401 7.100407 +245.059525 2.550973 +248.079147 1.011012 +249.075974 5.161814 +261.055145 35.603704 +263.071442 33.330808 +273.076141 37.111439 +280.238495 1.106918 +290.568237 1.392524 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015640000583516667 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.13902 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +75.291275 0.111132 +79.15773 0.101734 +79.724922 0.094863 +86.006294 0.12673 +97.56205 0.091181 +99.479889 0.106133 +118.086494 6.498328 +130.065506 5.171129 +131.274826 0.126865 +145.256042 0.105828 +152.467102 0.096331 +158.060211 0.335982 +163.417389 0.098713 +188.443695 0.114129 +189.310669 0.102817 +202.412201 0.117706 +217.065735 0.306458 +220.540649 0.150522 +229.134521 100 +229.528458 0.353895 +237.514236 0.113457 +247.076279 1.935646 +256.666229 0.144675 +257.129486 28.730101 +265.3237 0.091147 +297.376526 0.119757 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.165453 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +86.114182 0.050364 +94.024208 0.051962 +101.097107 0.050876 +123.931984 0.05521 +146.457458 0.061894 +154.216476 0.165254 +184.073914 0.047891 +250.034256 0.072753 +250.331787 0.091078 +251.091492 100 +251.546066 0.191285 +251.854309 0.075996 +252.094101 0.345331 +280.056213 0.060303 + +# SampleName = Berberine +# InChI = InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +# InChIKey = YBHILYKTIRIUTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 336.12358 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000100000001000000010000001000000000010100000001001110110001000101110000101111011100000000011010011111111011011111111111000000000000000000000000000 +90.816643 0.054652 +99.82299 0.05836 +101.91452 0.047288 +118.39061 0.049994 +131.647491 0.059287 +137.205917 0.053426 +137.935364 0.056795 +161.261292 0.0687 +167.432083 0.061502 +182.686249 0.058799 +187.524963 0.051276 +188.071533 0.105915 +188.442719 0.048747 +207.982147 0.069767 +220.541367 0.074072 +221.72464 0.058897 +230.600464 0.058943 +247.077393 0.084304 +275.094299 0.425522 +275.369019 0.056157 +291.09082 0.246236 +291.528778 0.120502 +291.881073 0.204552 +292.098206 30.143304 +292.31604 0.133606 +292.66922 0.092819 +293.101654 0.442517 +302.481049 0.088586 +303.088867 0.189644 +304.098206 1.850687 +305.106049 0.966747 +306.077637 1.701403 +315.911835 0.057709 +318.076294 0.259331 +319.082886 0.144926 +319.841949 0.112766 +320.093475 22.372921 +320.849915 0.680972 +321.100769 100 +321.347076 0.382907 +321.900757 0.082521 +322.103577 1.790518 +336.123688 13.738756 +336.415924 0.112044 +336.677917 0.082906 +336.857758 0.159031 +337.126984 26.281122 +337.392517 0.123683 +337.838165 0.102181 + +# SampleName = Phlorizin +# InChI = InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = IOUVKUPGCMBWBT-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00703200004181781 +# MSLevel = MS2 +# IonizedPrecursorMass = 437.14423 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +140.226425 3.131164 +148.939743 3.067312 +150.947723 3.348715 +165.777863 3.11127 +177.000504 4.132772 +210.422287 3.543694 +220.590607 3.481348 +229.520996 3.370223 +275.091217 21.567247 +299.091949 26.916173 +317.101562 73.464264 +330.376648 3.487237 +341.101776 67.274117 +353.103912 7.433326 +365.101685 7.715831 +371.11142 9.812669 +383.111816 41.575105 +393.132751 41.464605 +401.121552 20.651166 +419.132721 100 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +53.162094 1.80272 +74.810616 2.305647 +84.042465 2.69232 +84.044327 100 +84.080681 21.042968 +85.084114 7.441513 +102.054741 21.674755 +130.049713 22.735406 +130.086227 11.149042 +131.089294 6.10474 +133.667282 1.808325 +146.310913 1.870957 +148.042633 8.42375 +148.059967 5.439746 +225.086182 1.77395 +243.390976 1.857158 +299.240845 5.142145 +299.247925 7.731604 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +# InChIKey = JUVIOZPCNVVQFO-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0055759999213478295 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.14892 +# NumPeaks = 118 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +105.140617 0.166825 +108.705078 0.144633 +121.064552 0.544868 +128.061722 0.600405 +129.069794 0.256123 +130.485687 0.159634 +133.028488 0.262024 +135.043915 0.444944 +136.051834 0.404411 +137.311829 0.142471 +139.075485 1.58464 +141.070343 0.180637 +147.080383 2.141991 +149.024521 0.184755 +151.075699 0.706773 +152.611694 0.160884 +155.069885 0.300106 +157.064514 0.271357 +159.043686 0.549753 +161.059692 1.857867 +162.790726 0.16695 +163.075333 0.395113 +164.046021 0.233669 +167.070145 4.054015 +167.395126 0.144153 +169.064911 0.572897 +170.072952 0.896591 +171.08049 1.305898 +175.075089 1.374041 +176.047012 1.937513 +177.054764 2.66294 +178.062775 1.261809 +179.070343 11.890862 +180.074051 0.613549 +181.049561 0.235751 +185.059311 0.998461 +187.03772 0.272649 +189.091217 17.731871 +190.094467 1.152663 +191.070419 16.996421 +191.777878 0.206711 +191.961029 0.306986 +192.078094 38.051999 +193.081619 1.720745 +195.080475 12.459957 +196.083862 0.949073 +197.061356 0.166685 +198.067612 4.081251 +199.071274 0.290641 +200.083023 0.18411 +201.091415 0.485427 +202.943954 0.214514 +203.070435 25.723398 +203.194 0.165328 +204.073807 1.886498 +205.087402 0.240297 +207.10318 0.329536 +211.075958 0.30014 +213.091034 98.573131 +213.443878 0.435254 +214.094238 7.736663 +215.106171 0.424488 +217.085648 0.600305 +218.830658 0.137633 +219.064636 1.569856 +220.072968 0.880643 +221.117142 0.805698 +223.075378 3.436559 +224.078629 0.32889 +226.06282 0.463799 +229.085953 1.845776 +233.11647 0.858031 +234.113449 0.153524 +240.733459 0.178027 +241.08609 35.611813 +241.507614 0.159664 +242.089264 3.074132 +243.102081 0.308148 +243.562485 0.164718 +243.957779 0.135564 +245.117477 0.600918 +257.116791 0.80675 +258.125244 0.42201 +280.925568 0.165551 +299.091492 0.598722 +302.435272 0.203752 +311.092224 1.470876 +312.098816 1.434545 +327.086639 3.400923 +328.083923 0.369991 +333.240204 0.155874 +335.128479 1.413787 +336.135651 1.57716 +337.13562 0.148156 +339.161926 0.484619 +349.141815 0.473733 +351.358398 0.162351 +352.12793 0.448813 +353.134308 0.258544 +363.124542 0.216588 +364.130463 1.0228 +365.136322 0.414434 +366.846466 0.222378 +367.05191 0.1909 +367.154236 36.083913 +367.951965 0.214981 +368.15741 4.389873 +377.13855 4.541208 +378.141541 0.580642 +380.125763 5.227509 +381.12915 0.376516 +395.148926 9.468754 +395.263214 0.606497 +395.808105 0.631217 +396.152222 100 +396.498108 0.453689 +397.04364 0.491315 +397.158691 0.286453 + +# SampleName = Biochanin A +# InChI = InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +# InChIKey = WUADCCWRTIWANL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010516000031657313 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.07576 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +79.054626 0.104184 +80.396629 0.096021 +80.646858 0.097995 +81.370216 0.090609 +95.048729 0.202899 +103.053696 0.256812 +107.049088 0.540644 +118.040993 0.530196 +121.028206 0.724465 +122.274773 0.087487 +123.043831 16.108241 +124.015152 2.262937 +131.048798 0.433365 +133.064133 0.221257 +135.04454 0.173391 +139.038696 1.305974 +147.044159 0.422116 +149.023209 9.552374 +152.010178 22.834453 +153.017914 5.429655 +159.04425 0.21951 +161.098709 0.122282 +163.038757 0.997179 +165.015991 0.128428 +167.032944 0.638442 +169.064178 0.119879 +170.021103 0.245432 +173.059692 0.426641 +179.033585 6.084191 +183.079788 0.179178 +187.075714 0.313621 +192.041901 0.435583 +197.060013 0.669495 +199.074921 0.354579 +201.054688 1.163712 +211.075516 0.423968 +214.061249 0.123873 +215.069824 0.980452 +217.085159 0.134464 +225.053864 0.281913 +229.085831 23.475218 +239.070312 0.534872 +242.057465 1.531225 +243.06572 0.356229 +252.041718 7.122899 +252.604919 0.145931 +253.049515 24.453494 +255.065262 1.994746 +257.080627 3.915226 +261.7612 0.092858 +261.869904 0.100005 +267.065063 0.500199 +269.044586 11.605584 +269.563995 0.196178 +269.860046 0.274118 +270.052307 46.589301 +270.247955 0.156256 +271.055664 0.198401 +284.293365 0.111211 +284.543274 0.40158 +284.728546 0.270051 +284.866699 0.582237 +285.075531 100 +285.285645 0.410905 +285.606903 0.334037 +285.869934 0.147126 +286.078552 22.302995 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.16545 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +92.114464 0.05143 +99.745956 0.050711 +119.083969 0.052489 +129.506241 0.054319 +154.216354 0.148883 +198.15889 0.053287 +235.05867 0.05631 +250.632507 0.706163 +251.091461 100 +251.552124 0.475099 +251.861069 0.068315 +252.09317 0.099405 +310.168488 0.082508 +311.168091 0.684169 + +# SampleName = Sinapoylcholine +# InChI = InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+ +# InChIKey = HUJXHFRXWWGYQH-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 310.16545 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001010100000000110010001010001100000000101110110100011001100001000001111011011111011111111111111000000000000000000000000000 +99.668678 0.061472 +135.521667 0.063443 +145.250717 0.05775 +154.21492 0.158997 +155.559616 0.057267 +155.850876 0.065506 +174.762253 0.058031 +198.862198 0.072199 +205.717209 0.055355 +241.605606 0.05633 +250.035217 0.061237 +251.091553 100 +251.548508 0.34224 +252.094025 0.251455 +253.375946 0.068419 +255.780121 0.059163 +262.734436 0.065928 +295.74231 0.059824 +325.810852 0.075807 + +# SampleName = 3,4,5-TRIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ +# InChIKey = YTFVRYKNXDADBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01045199999794022 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.09141 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100000000000111011010011010100101101111000000000000000000000000000 +71.092239 0.216415 +78.880768 0.205135 +85.443031 0.188234 +87.3573 0.18807 +96.808075 0.188175 +101.156326 0.180129 +101.895836 0.192493 +102.329689 0.206587 +134.025421 0.180675 +134.343399 0.170693 +135.079636 0.4504 +135.297211 0.221715 +136.214264 0.194355 +137.18251 0.19739 +141.795975 0.203494 +161.060135 0.239915 +163.075195 4.165966 +165.090179 0.377228 +167.069839 0.785871 +175.038116 0.437579 +179.069855 2.92719 +180.077408 0.867582 +182.118759 0.220233 +191.100677 0.177082 +193.085876 0.711326 +195.101486 4.440949 +197.080765 4.510125 +206.057098 1.730258 +207.065125 7.206812 +208.073059 4.095456 +209.080765 0.97392 +213.556503 0.185992 +220.721039 0.3199 +221.080856 100 +224.06749 12.436764 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015640000583516667 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.13902 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +84.315231 0.164782 +118.086403 6.58622 +118.87175 0.166258 +130.065414 4.897023 +131.62944 0.137815 +155.044952 0.144164 +155.983887 0.176245 +158.061707 0.346772 +161.270813 0.153467 +170.73584 0.151941 +189.028824 0.152722 +217.065994 0.280782 +220.915817 0.149872 +224.981079 0.167638 +227.242935 0.168048 +228.480011 0.194928 +229.134369 100 +229.52565 0.300529 +247.076477 2.327368 +252.055099 0.139925 +257.129364 28.482134 +259.762238 0.152683 + +# SampleName = ORTHO-METHOXYBENZOIC ACID +# InChI = InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H +# InChIKey = ILUJQPXNXACGAN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1.1599996696531889E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.05462 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010001000000000000000000110000000001001100000000000100011010001010100101101111000000000000000000000000000 +52.207535 0.515997 +55.828953 0.488472 +65.572945 0.533751 +66.540886 0.590096 +68.82766 0.450994 +72.728783 0.425623 +73.00882 0.555339 +79.780846 0.497099 +85.225288 0.422515 +99.074181 0.607088 +102.711372 0.556163 +135.043793 100 +142.563187 0.468015 +144.630005 0.475663 +194.426056 0.516495 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +# InChIKey = JUVIOZPCNVVQFO-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0055759999213478295 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.14892 +# NumPeaks = 96 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +120.416908 0.1504 +121.064713 0.268644 +128.061798 0.423592 +135.043793 0.394191 +136.051453 0.411344 +136.965469 0.168809 +137.480164 0.16772 +139.075272 1.52972 +143.085022 0.288397 +147.080551 2.141378 +149.024124 0.179596 +151.075348 0.71743 +155.071396 0.215679 +157.065186 0.235057 +159.044434 0.357585 +161.059647 1.75602 +163.075806 0.401533 +165.070724 0.211377 +167.070099 3.812559 +169.064667 0.500891 +170.072739 0.701925 +171.080643 1.313724 +173.05986 0.287314 +175.075775 1.005282 +176.047211 1.482018 +177.054764 2.670981 +178.062469 1.179348 +179.070328 11.838472 +180.075287 0.207053 +181.048355 0.316552 +185.05983 0.804308 +187.038818 0.213348 +189.091187 16.512467 +190.095413 0.368111 +191.070389 16.50287 +191.96283 0.217888 +192.078171 39.306872 +193.086243 0.989021 +195.080399 11.443595 +196.08371 0.268035 +198.067703 4.255435 +199.038315 0.264388 +201.089706 0.265048 +203.07045 24.088821 +203.394714 0.179239 +204.073639 0.490346 +207.100815 0.298858 +211.075851 0.228023 +213.091034 100 +213.441559 0.297296 +214.093887 2.667284 +215.106644 0.45484 +217.086136 0.55878 +219.064941 1.819061 +220.072861 0.93635 +221.117294 0.625044 +223.0755 3.336071 +225.552429 0.166291 +226.062256 0.499052 +229.085831 1.506965 +233.117096 0.600329 +240.922852 0.262437 +241.08609 36.839575 +242.090057 1.202668 +243.102463 0.220365 +245.117233 0.553043 +257.116852 0.676929 +258.124756 0.570384 +273.153076 0.16579 +299.090546 0.645628 +302.393829 0.234639 +305.906342 0.178888 +307.138 0.19107 +311.091095 1.064022 +312.099121 1.014611 +313.108093 0.189834 +316.111755 0.148072 +317.116852 0.185016 +321.147491 0.159676 +327.086334 3.935246 +335.127502 1.583303 +336.135742 1.343107 +339.1604 0.379284 +349.144104 0.276938 +353.101105 0.225926 +357.302338 0.149509 +364.131989 0.665467 +365.140778 0.249209 +366.854889 0.25788 +367.154053 39.27692 +368.157898 1.612776 +377.138153 4.327991 +378.140594 0.205437 +380.125732 4.459503 +396.15213 5.878951 +403.456177 0.170835 + +# SampleName = Resveratrol +# InChI = InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +# InChIKey = LUKBXSAWLPMMSZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.4399997755608638E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 229.08592 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000100000000000010000000001000000000000010000000000011100010000000100011110001010000101001111000000000000000000000000000 +60.220776 0.134642 +64.280273 0.127802 +65.910385 0.130153 +81.323875 0.169873 +91.05423 3.856885 +93.120132 0.149254 +95.049141 0.643815 +107.049164 23.879437 +109.813347 0.169879 +111.04409 5.270929 +113.590874 0.130109 +119.049278 19.689465 +121.028473 0.505803 +123.043945 0.42262 +135.044235 100 +136.052536 0.219835 +141.070099 1.349746 +145.064987 3.20493 +147.043839 0.158162 +153.069031 0.294111 +155.085648 0.351388 +157.065216 1.493006 +159.080612 1.145301 +160.051727 0.145633 +161.060349 0.185056 +165.070206 2.406933 +167.086166 0.364797 +169.065765 0.533586 +171.044235 1.458262 +173.059967 0.894823 +183.080933 12.767981 +187.075821 2.701839 +193.065308 6.260988 +199.076065 0.699959 +200.076599 0.210216 +201.091629 2.513478 +208.38916 0.137191 +210.943451 0.184885 +211.075897 26.358936 +212.078384 0.372356 +214.062592 0.195412 +220.371414 0.15402 +220.561447 0.156456 +228.703674 0.329581 +228.82399 0.153644 +229.086441 71.9645 +229.238785 0.262015 +229.468933 0.220754 + +# SampleName = Phlorizin +# InChI = InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = IOUVKUPGCMBWBT-QNDFHXLGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00703200004181781 +# MSLevel = MS2 +# IonizedPrecursorMass = 437.14423 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100110000100001011100011000011110011111001011110101001111000000000000000000000000000 +127.876068 3.620882 +135.600174 3.620777 +152.04071 4.340672 +155.173096 3.882465 +155.630203 3.291286 +212.798706 3.323754 +214.18486 3.349623 +256.216187 3.81124 +266.129822 3.390636 +275.090576 20.360784 +299.090973 23.255333 +317.101837 61.34456 +341.101624 70.976327 +353.103668 11.105742 +365.098114 8.178938 +371.111328 11.444592 +383.111542 44.323235 +393.132843 38.85839 +401.122437 24.512622 +419.13269 100 + +# SampleName = Kinetin +# InChI = InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +# InChIKey = QANMHLXAZMSUEX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.00409199998330223 +# MSLevel = MS2 +# IonizedPrecursorMass = 216.08799 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010001000000010000000001010110110000000000011010110001000000100000001110010000011101011000101000101111011010011111000000000000000000000000000 +55.975475 0.219364 +57.651394 0.223531 +60.734451 0.243775 +62.963085 0.221382 +65.003944 0.225687 +72.793076 0.239397 +73.867668 0.216034 +76.300758 0.255839 +81.033157 24.57605 +89.350357 0.231081 +90.119537 0.233174 +103.900291 0.234766 +107.513481 0.203907 +115.475571 0.205627 +119.504288 0.190034 +133.582474 0.223107 +135.065964 0.36611 +136.061447 10.061784 +136.302048 0.218169 +137.045593 0.403929 +144.991013 0.201334 +147.06633 0.946583 +147.856186 0.37079 +148.061462 83.112665 +148.266922 0.287133 +152.523254 0.213767 +161.07901 0.322043 +161.934723 0.222217 +162.077118 0.383635 +171.065933 1.738905 +173.06926 25.170933 +174.077011 0.591791 +187.798325 0.546203 +188.092697 100 +196.590118 0.247693 +198.076935 6.535401 +199.061172 0.892174 +201.065826 0.528147 +220.62442 0.334567 + +# SampleName = Mebeverine +# InChI = InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3 +# InChIKey = VYVKHNNGDFVQGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.660780000032446 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.25946 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000000100000001101111110100011011111001000001011011111111011111111111111000000000000000000000000000 +149.0963 1.70852 +430.2548 100 + +# SampleName = Drofenine +# InChI = InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 +# InChIKey = AGJBLWCLQCKRJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6647679999787215 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.24342 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000010000100000001101101010100011001011001000001000001101111001111111111111000000000000000000000000000 +55.0537 2.41307 +72.0796 5.01565 +81.0693 2.99896 +83.0852 2.69819 +91.054 100 +95.0856 4.242 +100.1117 8.0007 +105.0696 8.35535 +117.0693 2.64082 +163.0748 9.7427 + +# SampleName = Enalaprilat +# InChI = InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1 +# InChIKey = LZFZMUMEGBBDTC-NWANDNLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6621320000590458 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.17646 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100010100001110011000100010001011100001100111001011010000111110101011101101111111111111000000000000000000000000000 +102.0549 3.59935 +116.0705 4.0429 +117.0701 1.32085 +134.0964 1.31794 +160.1118 6.67515 +206.1157 100 +303.1681 26.15888 +349.1754 10.18724 + +# SampleName = Enalaprilat +# InChI = InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1 +# InChIKey = LZFZMUMEGBBDTC-NWANDNLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6621320000590458 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.17646 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100010100001110011000100010001011100001100111001011010000111110101011101101111111111111000000000000000000000000000 +56.0502 9.61028 +70.0652 6.05567 +91.0548 20.95075 +102.0552 67.64454 +105.0704 1.09486 +116.0705 15.01285 +117.0698 84.23983 +134.0966 37.55889 +144.0801 1.99636 +160.1118 100 +162.1287 1.20128 +178.123 5.21627 +188.1068 1.05246 +206.1171 77.83726 +232.133 2.81585 +303.1692 8.59315 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 +# InChIKey = KWGRBVOPPLSCSI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599000000164779 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.12330 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +51.0232 1.82857 +56.05 2.86298 +63.0232 4.70353 +65.0384 46.63594 +77.0396 26.97696 +78.0479 9.6129 +79.0559 2.88571 +89.0397 21.91398 +90.0474 7.92934 +91.0552 100 +95.0505 6.02458 +102.0481 2.40215 +103.0549 17.02304 +104.0615 2.5321 +105.0713 2.69892 +115.0552 53.05684 +116.0593 2.18863 +117.0582 23.60061 +118.0646 2.00031 +130.0659 8.21198 +131.0739 1.22734 +132.0825 4.14132 + +# SampleName = Ergoloid_Mesylate +# InChI = InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39) +# InChIKey = YLXBZBPHTNJZQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6644599999390266 +# MSLevel = MS2 +# IonizedPrecursorMass = 592.35001 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011101111111111011111010100111111111111111111111111111111000000000000000000000000000 +574.3273 1.73836 +592.3425 100 + +# SampleName = Etamiphylline +# InChI = InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3 +# InChIKey = AWKLBIOQCIORSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590879999635035 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.17746 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010110010011011110110001101011101011101110000101000001111001111001111001111011111111000000000000000000000000000 +86.0967 7.4664 +100.1124 2.58266 +163.0986 1.06586 +207.0861 100 +280.1743 60.84005 + +# SampleName = Fenbendazole +# InChI = InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) +# InChIKey = HDDSHPAODJUKPD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6663439999670118 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.08079 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010100001011111011000010101010100101100101100001111111111000000000000000000000000000 +268.0551 3.44812 +300.0784 100 + +# SampleName = Etamiphylline +# InChI = InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3 +# InChIKey = AWKLBIOQCIORSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590879999635035 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.17746 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010110010011011110110001101011101011101110000101000001111001111001111001111011111111000000000000000000000000000 +53.0376 1.04948 +54.0332 12.24449 +55.0377 1.07985 +56.0491 3.8739 +57.0458 1.22861 +58.0645 13.38523 +65.0373 1.34978 +66.0324 10.68907 +67.0321 21.59704 +68.048 35.31679 +69.0442 32.89656 +70.0639 1.76815 +72.0802 18.09773 +78.0342 9.74873 +79.0299 6.16464 +80.049 17.88192 +81.0452 28.02528 +82.0305 4.80808 +82.06 5.32295 +83.0606 9.23848 +86.0968 39.80268 +92.0429 7.23909 +93.0452 32.00247 +94.0461 44.95144 +95.0179 1.5585 +95.0605 100 +96.0517 10.26052 +100.1125 9.85972 +105.0448 7.40096 +106.0408 10.8016 +107.0602 24.52598 +108.0502 30.47634 +109.076 10.55958 +110.0715 10.8016 +111.0197 2.69462 +111.0568 2.08417 +118.043 1.4139 +119.0537 9.02574 +120.0561 82.04101 +121.0592 27.10035 +122.0669 43.85694 +123.0563 17.2653 +124.0527 1.48852 +132.0565 3.58101 +133.0606 2.13658 +134.0721 36.71959 +135.0517 5.89487 +136.087 8.95946 +137.0815 3.91244 +146.0726 2.65146 +147.0672 41.32881 +148.0741 17.04948 +149.0594 1.45075 +150.0661 5.57731 +152.0454 6.69955 +163.0977 4.1745 +175.062 1.32912 +181.0707 1.02651 +192.0648 2.93664 +207.089 4.85432 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604680000350527 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.16008 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +57.0359 1.04103 +115.0553 2.98814 +116.0614 2.47454 +117.0667 11.50272 +118.0647 1.24123 +127.0568 1.01434 +129.0676 1.39545 +130.0667 4.74098 +142.0655 3.11073 +143.0735 100 +144.081 40.30648 +145.072 3.49184 +154.0671 2.02076 +155.0769 1.33861 +156.0817 9.07563 +157.089 11.77954 +158.0948 3.32625 +167.0733 6.75729 +168.0792 5.07662 +169.0905 1.07464 +170.0968 2.42709 +171.106 3.94315 +172.112 18.90756 +180.0821 18.85813 +181.088 10.89965 +182.0952 6.19871 +184.1122 1.10628 +194.0965 10.90954 +195.1062 5.60059 +196.1109 5.15077 +198.0886 1.91498 +208.1115 3.39644 +209.118 3.00544 +210.1266 4.21206 +212.1043 1.90657 +228.1385 1.21849 + +# SampleName = Fenbendazole +# InChI = InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) +# InChIKey = HDDSHPAODJUKPD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6663439999670118 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.08079 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010100001011111011000010101010100101100101100001111111111000000000000000000000000000 +65.0389 2.56555 +77.0271 10.0497 +79.0426 2.32562 +94.9966 1.02262 +95.0375 1.22296 +103.0422 9.67609 +104.0375 52.64781 +105.0458 2.60154 +109.0115 10.19537 +116.0378 1.81662 +118.0527 1.22262 +119.0525 3.00943 +122.0068 13.06941 +130.0411 3.48072 +131.048 100 +132.0371 1.09323 +136.0102 3.11225 +146.0347 1.92802 +147.0026 1.4144 +147.0417 1.33059 +154.0652 1.47061 +158.0347 1.46889 +159.0429 99.29734 +163.0208 4.25536 +164.0289 2.2982 +171.0276 8.37361 +172.0339 1.77721 +186.0389 1.56418 +190.0081 4.86033 +191.0158 7.64182 +196.0228 1.28638 +198.038 3.51157 +199.0455 2.26221 +224.0404 1.29237 +225.0482 5.01457 +239.0517 1.91945 +240.0585 1.05758 + +# SampleName = Fenoterol +# InChI = InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 +# InChIKey = LSLYOANBFKQKPT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.665847999982816 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.15500 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100000010000010000100010000001110110000010011101011000001110011110101111011111111111000000000000000000000000000 +135.0809 3.52078 +286.1418 4.17115 +304.1528 100 + +# SampleName = Fenbendazole +# InChI = InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) +# InChIKey = HDDSHPAODJUKPD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6663439999670118 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.08079 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010100001011111011000010101010100101100101100001111111111000000000000000000000000000 +103.0421 1.83399 +104.0377 3.75556 +109.0116 6.27974 +122.0066 4.07778 +131.0482 22.19608 +159.0421 100 +171.0276 1.69346 +190.0075 9.8366 +191.0157 4.51176 +198.0381 1.52876 +225.0489 2.1 +240.0596 1.3183 +268.0538 7.43137 + +# SampleName = DIPHENOXYLATE +# InChI = InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3 +# InChIKey = HYPPXZBJBPSRLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6657360000303925 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.25432 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010001000000001000000000110000000000010100000000101101000100111011011000000011000101101101001111111111111000000000000000000000000000 +56.0504 4.80178 +57.0575 86.72606 +68.0494 1.45434 +70.0651 2.12962 +82.0659 9.21604 +83.0742 4.51225 +84.0829 1.14432 +85.0873 1.12962 +91.0549 11.6882 +96.0796 2.1029 +100.0402 3.33051 +103.0545 4.36481 +104.058 2.09443 +105.071 1.96392 +106.0667 1.38931 +110.0973 3.08731 +112.0393 1.28107 +114.0548 2.03118 +115.0554 3.59555 +116.0681 1.39287 +117.0689 14.17372 +118.0749 3.33541 +119.0753 1.47572 +120.0808 5.17149 +126.0552 22.33853 +127.0636 6.53898 +128.0645 7.83073 +129.0724 4.50334 +130.0719 2.85033 +131.0754 12.21381 +132.0814 5.66147 +133.0809 1.17105 +141.0764 2.09042 +142.0832 3.86013 +143.0856 12.06236 +144.08 18.3608 +145.0898 5.39866 +146.0956 3.61514 +155.095 3.91938 +158.0971 35.64365 +159.06 2.23029 +159.1035 16.75724 +160.1132 16.81514 +161.1188 3.79644 +162.0688 7.8441 +165.0705 50.46771 +167.0863 1.71002 +172.1124 34.26281 +174.1295 5.31849 +176.0721 1.91759 +177.0876 1.32339 +184.1132 1.08641 +186.1167 11.75947 +187.1001 100 +187.1464 5.19822 +188.132 1.97684 +190.0984 17.31403 +191.0734 2.95501 +192.0813 41.57684 +193.1008 2.78619 +194.0989 1.68998 +204.1016 44.98886 +205.1081 13.81292 +218.1174 22.65033 +220.1108 9.65256 +222.1281 1.93719 +232.1321 16.23163 +233.1416 11.86192 +237.1407 1.04454 +246.149 16.77506 +249.1387 29.08686 +260.1626 2.40401 +275.1556 4.27082 +351.1866 3.99065 +377.2004 2.13274 +379.2163 7.28285 +407.2082 3.20267 +425.2238 26.78842 +453.2543 20.48552 + +# SampleName = Fenoterol +# InChI = InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 +# InChIKey = LSLYOANBFKQKPT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.665847999982816 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.15500 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100000010000010000100010000001110110000010011101011000001110011110101111011111111111000000000000000000000000000 +77.0391 15.97753 +79.0549 11.6764 +91.055 1.74157 +95.0494 5.66742 +107.0496 100 +115.0545 1.48719 +120.0565 1.36 +125.0604 1.14607 + +# SampleName = Fenbendazole +# InChI = InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) +# InChIKey = HDDSHPAODJUKPD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6663439999670118 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.08079 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010100001011111011000010101010100101100101100001111111111000000000000000000000000000 +109.0129 3.2565 +131.05 1.67054 +159.0442 63.18408 +190.0096 12.36595 +191.0181 1.04256 +240.0616 1.12051 +268.0552 100 + +# SampleName = Fenoterol +# InChI = InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 +# InChIKey = LSLYOANBFKQKPT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.665847999982816 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.15500 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100000010000010000100010000001110110000010011101011000001110011110101111011111111111000000000000000000000000000 +107.0496 31.54713 +135.0804 100 +152.0704 11.75135 +164.1071 2.23003 +170.0805 1.21222 +286.1419 11.74808 +304.1537 6.92861 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6626720000326713 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.14762 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +120.0458 20.48885 +176.0588 20.92624 +295.0954 100 +313.1077 3.43568 + +# SampleName = Gallamine +# InChI = InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3 +# InChIKey = OZLPUNFFCJDMJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2.3119597278196125 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.47141 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001000000000000110010000010000100000001101111010100010001101001000001001111011111011011111111111000000000000000000000000000 +58.0643 2.58533 +86.0958 100 +87.0997 5.18501 +100.1122 5.54944 +101.1199 7.14753 +102.1258 1.01595 +224.1642 3.79506 +252.1586 2.60128 +280.1902 2.40032 + +# SampleName = DIPHENOXYLATE +# InChI = InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3 +# InChIKey = HYPPXZBJBPSRLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6657360000303925 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.25432 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010001000000001000000000110000000000010100000000101101000100111011011000000011000101101101001111111111111000000000000000000000000000 +453.2513 100 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6626720000326713 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.14762 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +120.0453 1.03468 +176.0582 1.09553 +295.0944 100 +313.1066 3.71768 + +# SampleName = DIPHENOXYLATE +# InChI = InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3 +# InChIKey = HYPPXZBJBPSRLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6657360000303925 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.25432 +# NumPeaks = 81 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010001000000001000000000110000000000010100000000101101000100111011011000000011000101101101001111111111111000000000000000000000000000 +56.0502 16.23569 +57.0575 93.13131 +58.0662 1.39933 +68.0498 4.29764 +69.0552 1.21347 +70.0663 3.22492 +80.0515 3.52054 +82.0661 18.65993 +83.0729 4.25387 +84.0832 2.71785 +91.0552 28.90236 +96.0445 2.07273 +96.0837 1.65118 +98.0624 1.33401 +100.041 5.71246 +103.0545 22.68013 +104.0575 8.04714 +105.0717 3.85185 +106.0652 3.41279 +108.0493 1.55825 +110.097 1.76027 +112.0411 3.57037 +114.0555 4.25185 +115.0546 14.04714 +116.061 7.58923 +117.0691 34.51852 +118.0727 5.83704 +119.0745 1.35421 +120.0809 6.69562 +126.055 33.07744 +127.0617 3.24781 +128.0636 9.52862 +129.0702 8.3569 +130.0695 14.36364 +131.0765 31.13805 +132.0803 10.44444 +133.0748 1.13468 +141.0716 2.58316 +142.0801 3.91717 +143.084 13.46801 +144.0732 39.94613 +145.0818 7.84512 +146.0956 7.9798 +152.0636 4.36364 +155.0906 1.20202 +156.0824 1.41886 +158.097 93.46801 +159.0576 3.30774 +159.104 15.19865 +160.1116 20.52525 +161.0768 1.31919 +161.1233 1.74882 +162.0677 13.62963 +165.0703 100 +167.0847 3.43569 +168.0815 1.04242 +171.0993 1.28013 +172.1126 34.41751 +174.1304 4.71448 +176.0711 2.21481 +177.0706 1.88754 +178.077 3.00875 +184.1161 1.87003 +186.0965 13.79798 +186.1346 3.78114 +187.0997 41.34007 +190.0974 12.65993 +191.0743 10.10101 +192.0812 13.51515 +193.0987 2.72054 +202.0796 1.26869 +203.0926 1.65455 +204.1011 34.80808 +205.1023 3.13939 +218.117 12.88215 +219.1024 1.21414 +220.1141 5.22424 +232.1322 7.91919 +246.1461 3.62761 +249.1375 4.17912 +351.1842 1.16431 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6626720000326713 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.14762 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +295.0928 100 +313.1042 6.57426 +442.1466 63.51485 + +# SampleName = Hydroxybutorphanol +# InChI = InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2 +# InChIKey = NCMXKIHJYUFTRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602120000707146 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.22268 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000010000000000000000000000000000000000000000000000000000001000000001000000000110001100010010110011000001110000100110001111011000011100011111101011011111011111000000000000000000000000000 +56.0495 1.01244 +96.0825 1.54808 +98.0978 2.70928 +140.1077 8.64253 +145.0668 1.33258 +157.0651 1.74717 +160.0768 2.6759 +173.097 1.14649 +185.097 4.53224 +199.1127 4.68495 +213.1272 1.125 +242.1551 4.85803 +282.1866 6.24434 +326.2122 100 +344.2229 4.97172 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600280000270686 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09200 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +77.0394 30.56096 +91.0554 37.18947 +93.0713 41.86606 +95.0502 11.28792 +103.0556 55.3921 +121.0658 100 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600280000270686 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09200 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +51.0235 2.31013 +65.0384 7.14884 +77.0388 100 +78.046 2.2305 +91.0546 37.33156 +93.0702 4.67436 +94.0417 4.76419 +95.0496 33.51368 +102.0476 3.67599 +103.0548 28.77705 +118.0655 1.84463 +121.0644 2.79808 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 +# InChIKey = JYGXADMDTFJGBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599400000482092 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.21726 +# NumPeaks = 146 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.0177 1.74682 +55.053 2.48089 +57.0334 1.11704 +67.0532 6.76752 +69.0325 2.00717 +69.0692 3.29697 +71.0483 1.82126 +77.038 5.82803 +79.0544 14.53822 +81.0698 13.53503 +83.049 7.99363 +91.0546 27.21338 +93.0701 23.90924 +95.0479 3.56728 +95.0856 10.50955 +97.0647 28.96497 +99.0428 2.64849 +103.0544 2.72333 +105.0698 43.59076 +107.045 3.89331 +107.085 15.1871 +109.0648 25.09156 +109.106 1.10947 +111.0774 1.70342 +115.0541 5.56927 +116.0627 2.02428 +117.0695 19.0207 +118.0751 1.06807 +119.0853 31.20223 +121.0649 100 +123.0807 26.38933 +125.0581 1.03901 +128.0629 10.17516 +129.0692 19.03662 +130.078 5.11146 +131.0853 30.04379 +132.0557 1.18033 +133.0603 2.70979 +133.1004 12.76274 +135.0811 10.8758 +135.1212 1.46576 +137.0953 3.05255 +141.0699 12.43631 +142.0778 12.4801 +143.0852 29.05653 +144.0914 4.59395 +145.0571 3.75796 +145.1003 33.00159 +146.1044 2.97014 +147.0736 6.50876 +147.1153 25.87978 +148.0876 2.61982 +149.0974 4.57803 +153.0692 3.70143 +154.077 6.21417 +155.0853 16.74363 +156.0942 4.09236 +157.0538 1.03185 +157.1004 20.56131 +158.074 3.17954 +158.1131 1.09833 +159.0758 5.43392 +159.1129 18.68631 +160.0953 1.72293 +161.0966 8.18869 +161.1321 1.2082 +163.111 15.56131 +165.0709 5.19108 +166.0792 2.75637 +167.0848 8.94904 +168.0942 5.28662 +169.1012 18.19268 +170.0924 1.2496 +170.1081 1.56608 +171.0757 2.24283 +171.1153 13.35191 +172.1228 3.93869 +173.1 10.83599 +173.137 2.39689 +174.1033 1.68989 +175.1111 6.61624 +176.122 1.0832 +177.1261 1.12659 +178.0777 1.73288 +179.0868 5.31449 +180.0933 4.13217 +181.1008 10.85191 +182.1074 3.82803 +183.1165 14.60589 +184.1107 2.6875 +185.1184 12.34475 +187.1115 4.44666 +189.1285 3.37182 +191.0881 2.23766 +192.0933 2.9578 +193.1024 6.21019 +194.109 3.08121 +195.1161 9.55414 +196.1186 3.05772 +197.1229 10.70462 +198.1127 1.29777 +199.1218 5.32245 +200.1169 1.66162 +201.1285 2.52269 +203.0892 1.16481 +205.1032 3.04419 +206.1086 2.9168 +207.1176 6.32166 +208.1235 2.94745 +209.1285 7.88217 +210.1275 2.99522 +211.1302 5.42596 +211.1477 3.17197 +212.1209 1.61783 +213.1299 5 +214.1407 1.10072 +215.1419 2.03463 +217.1078 1.33798 +219.1151 2.68511 +220.1208 1.80852 +221.129 3.74602 +223.1353 5.57723 +224.124 1.43591 +225.1405 6.32166 +226.1359 2.68272 +227.1435 3.26712 +228.1511 2.48288 +233.1274 1.86584 +234.1282 1.2293 +235.1429 3.05892 +237.1309 1.89769 +238.1403 1.1047 +239.1438 4.52627 +241.1589 4.01672 +242.1637 1.96537 +243.1675 1.36266 +249.1539 1.77667 +250.1439 1.19068 +251.143 2.97094 +252.1475 1.32006 +253.1569 12.6672 +261.1356 1.01115 +267.1731 2.08002 +268.1794 2.28304 +281.1536 1.33121 +286.1923 1.28424 + +# SampleName = Hydroxybutorphanol +# InChI = InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2 +# InChIKey = NCMXKIHJYUFTRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602120000707146 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.22268 +# NumPeaks = 91 +# MolecularFingerPrint = 000000000010000000000000000000000000000000000000000000000000000001000000001000000000110001100010010110011000001110000100110001111011000011100011111101011011111011111000000000000000000000000000 +55.0541 2.85083 +56.0504 14.41627 +57.0711 2.6816 +58.0658 4.98054 +65.0371 1.38856 +67.0536 31.02005 +69.0698 2.5112 +70.0651 7.9717 +72.0814 1.47052 +79.0538 1.79186 +81.0704 3.94458 +82.0651 3.81899 +83.0496 9.57547 +84.0816 1.62323 +91.0559 1.45047 +94.0669 5.26592 +95.0865 1.60318 +96.0819 31.41509 +98.0971 32.59434 +107.05 13.01297 +108.0802 1.03892 +114.0941 2.76887 +117.071 2.64682 +121.0664 6.49175 +127.0543 1.02241 +128.0605 1.13325 +128.1082 1.3066 +129.0728 3.3809 +131.0491 27.08726 +132.0571 3.9434 +133.0662 10.08844 +134.0983 1.95696 +136.1136 3.10554 +140.1074 33.67925 +141.0697 1.71816 +143.0858 2.53243 +144.0582 4.86262 +145.0658 48.58491 +146.0676 1.44163 +147.0804 3.35083 +153.0682 1.27653 +154.1253 2.02064 +155.0885 2.76887 +157.0662 90.27123 +157.1134 2.50354 +158.0747 2.64328 +159.0814 11.73939 +160.0772 55.68396 +161.0881 2.06073 +162.0941 1.56899 +165.0705 4.47995 +167.0864 3.82134 +169.0834 2.02005 +170.0736 2.84316 +171.0835 29.16274 +172.0847 2.00884 +173.096 20.64858 +174.0917 4.06722 +175.1146 1.48762 +179.0855 2.78184 +181.0866 1.54304 +182.0737 2.41745 +183.0817 16.03184 +184.0883 6.63915 +185.0979 86.02594 +186.0939 3.37913 +187.1111 5.71934 +195.0833 1.8355 +196.0913 3.65979 +197.0977 26.33255 +198.1016 4.56545 +199.1134 58.37264 +200.1084 4.54717 +201.129 1.46285 +202.1246 2.50177 +207.1192 1.2671 +210.1061 1.38149 +211.1122 2.73939 +212.1154 2.17689 +213.1278 15.26533 +214.1231 2.63797 +225.1288 9.50472 +226.1247 1.80896 +240.1449 2.4375 +241.1417 1.44104 +242.1551 29.17453 +244.1452 2.79422 +254.1549 1.29599 +282.1861 47.12264 +308.2015 2.10672 +326.2133 100 + +# SampleName = Isoxsuprine +# InChI = InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 +# InChIKey = BMUKKTUHUDJSNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604039999729139 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.17573 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000010001101110100000010011100010000001100011110111111011111111111000000000000000000000000000 +51.0232 1.01558 +55.0176 2.26855 +56.0488 1.17161 +57.0352 1.13131 +58.0651 3.70425 +65.0382 5.9273 +77.039 100 +79.0548 63.82295 +80.059 1.17161 +81.0696 2.10658 +90.0479 1.25692 +91.0549 16.6815 +93.0712 1.87685 +94.0421 4.90603 +95.0495 38.55094 +103.0547 28.75865 +104.0604 1.12982 +105.0704 62.66073 +107.0497 97.00791 +108.0578 5.48714 +109.0648 4.95549 +115.0551 15.53165 +117.0628 2.35757 +118.0623 4.32493 +119.0511 1.36845 +120.0479 3.78833 +121.0656 4.61672 +131.0504 5.80119 +132.0612 3.39515 +133.0604 13.05885 +134.0618 4.37933 +135.0701 6.90653 +144.0615 1.35757 +145.0667 1.60806 +146.0594 4.56231 +148.0762 4.1815 +160.0766 2.6731 + +# SampleName = Hydroxybutorphanol +# InChI = InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2 +# InChIKey = NCMXKIHJYUFTRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602120000707146 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.22268 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000010000000000000000000000000000000000000000000000000000001000000001000000000110001100010010110011000001110000100110001111011000011100011111101011011111011111000000000000000000000000000 +55.0546 2.23207 +56.0499 5.84787 +57.0692 1.65746 +58.065 1.32267 +65.0378 2.41037 +67.054 19.45736 +69.0701 1.36095 +70.0649 3.33866 +77.0413 1.44138 +79.0555 2.80087 +80.0502 1.06153 +81.0699 2.23304 +82.0657 2.09448 +83.0509 3.47674 +84.0803 1.15601 +91.0553 3.35707 +94.066 3.69477 +95.0842 1.0625 +96.0808 9.40891 +98.0962 7.75194 +103.0547 2.25921 +105.0698 3.72578 +107.0503 15.49419 +115.0541 3.65552 +117.0694 8.6531 +121.0642 6.35659 +127.0549 2.66909 +128.0628 6.27907 +129.0703 9.85465 +131.0493 46.15795 +132.0574 7.95058 +133.0656 11.42926 +134.0946 1.33527 +136.1111 1.22578 +140.1075 1.15988 +141.069 4.16521 +142.0767 2.52326 +143.0859 3.88275 +144.0574 10.65891 +145.0648 42.40795 +146.0641 1.62984 +147.0784 2.93362 +152.063 3.40068 +153.0682 3.80136 +154.0791 1.80862 +155.0862 3.2563 +156.0894 1.00145 +157.0656 100 +157.1139 2.03973 +158.0737 5.40698 +159.0812 8.17829 +160.0757 18.19283 +165.0707 7.70349 +166.0785 2.51696 +167.0867 3.81008 +169.0706 2.90116 +169.1035 1.26986 +170.074 5.19864 +171.0818 21.88953 +172.0804 2.06928 +173.0939 6.33721 +174.0922 1.75388 +178.0821 1.04893 +179.086 3.6061 +181.0677 5.68314 +182.0722 3.04167 +183.0808 10.93023 +184.0869 8.17829 +185.0958 28.06686 +186.0936 3.83672 +187.1093 1.49419 +195.0828 2.60271 +196.088 2.84302 +197.0962 11.02229 +198.0989 4.41424 +199.1104 9.47674 +200.1048 2.29797 +211.1099 1.06347 +212.1074 2.97868 +213.1231 2.6439 +225.1217 1.02616 +226.1231 1.29748 +240.138 1.30911 +242.1551 2.33721 +282.1854 3.23789 +326.2084 1.33963 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 +# InChIKey = JYGXADMDTFJGBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599400000482092 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.21726 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +83.0495 1.01396 +95.0853 1.16236 +97.0652 8.2063 +99.0444 1.21143 +105.0707 1.25831 +107.0858 1.42078 +109.065 4.46843 +119.0861 2.5657 +121.0654 37.6622 +123.0813 5.48577 +131.0851 1.96162 +133.1013 2.10882 +135.0816 4.87733 +137.098 1.51783 +143.086 2.68346 +145.1009 4.18929 +147.0773 2.36833 +147.1155 5.42689 +149.0969 3.16868 +151.0734 1.04972 +155.0845 2.0663 +157.1021 4.427 +159.0769 1.29539 +159.1125 4.34304 +161.0984 3.89925 +163.1126 4.4041 +167.0907 1.04809 +169.1015 4.03228 +171.0768 1.33791 +171.1035 2.22113 +171.1174 2.38251 +173.1034 5.76709 +175.1121 4.36048 +177.125 1.44804 +179.1031 1.05059 +181.1012 1.67812 +183.1168 3.09127 +185.115 3.84691 +185.1351 1.92345 +187.112 7.94897 +189.1281 2.96151 +191.1121 1.0881 +193.1074 1.2943 +195.1156 2.27456 +197.1195 2.64966 +199.1217 3.0989 +201.1279 4.27107 +203.1209 1.44041 +205.1194 1.92673 +207.1244 2.78814 +209.1326 4.51641 +211.1337 2.02813 +211.1489 1.21252 +213.128 3.97012 +215.1447 2.69436 +217.1335 1.45349 +219.1344 1.6454 +221.1317 2.1797 +223.1446 5.02235 +225.1313 7.00142 +227.1426 3.68444 +229.1537 2.16225 +231.136 3.04547 +233.1348 1.21906 +235.1366 1.57453 +237.1423 1.96816 +239.1441 7.03958 +241.158 10.46451 +243.168 6.52055 +245.1496 1.49166 +247.1482 1.36517 +249.1604 6.86512 +251.1515 8.64791 +253.1615 3.32897 +255.1712 1.12529 +257.1573 1.17763 +261.1592 1.95289 +263.167 4.22746 +265.157 2.72598 +267.1732 25.2099 +268.1812 3.19703 +269.1879 19.92149 +271.1718 1.47094 +273.1628 1.89183 +279.1739 5.87504 +281.1827 13.79348 +283.1702 1.67157 +285.1848 4.05845 +287.2002 3.09127 +291.1744 11.83077 +297.1848 15.21099 +299.1931 4.63308 +309.1846 37.48773 +315.1953 4.42373 +317.2106 1.09585 +327.1953 44.78247 +345.2063 19.35449 +363.217 100 + +# SampleName = Isoxsuprine +# InChI = InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 +# InChIKey = BMUKKTUHUDJSNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604039999729139 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.17573 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000010001101110100000010011100010000001100011110111111011111111111000000000000000000000000000 +57.0341 1.35484 +58.0649 4.59707 +77.0389 7.70557 +79.0551 9.72786 +84.0819 1.48739 +91.0548 2.11848 +95.0496 11.51437 +103.0544 1.52023 +105.0704 36.86804 +107.0495 100 +107.0888 1.21525 +108.057 5.32199 +109.0651 3.5824 +115.0541 2.20645 +117.0694 1.07613 +121.0653 2.51261 +131.0491 1.42287 +132.0687 1.28094 +133.0644 43.92962 +134.0665 2.36833 +135.0795 28.55132 +145.0655 1.58827 +147.0695 2.2346 +148.0755 6.5607 +149.0835 14.41642 +150.0916 38.78006 +151.0759 1.51906 +158.0741 1.59765 +159.0812 1.07941 +160.0755 1.19765 +162.0924 2.58768 +176.1077 3.00997 +190.1226 3.94487 +284.1645 4.68504 + +# SampleName = Ketorolac +# InChI = InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) +# InChIKey = OZWKMVRBQXNZKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6607239999993908 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.09748 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000010100001100011100110001000001100000100111011010000000111100001011101011111111011111000000000000000000000000000 +77.0392 100 +78.04 1.26941 +79.0538 1.66089 +95.0499 34.14716 +104.0502 4.87287 +105.036 68.04176 +106.0668 2.38256 +118.0648 2.66712 +132.0447 3.72453 +133.053 1.78481 +134.0605 1.58966 +178.0493 3.46355 +210.0906 3.06281 + +# SampleName = Isoxsuprine +# InChI = InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 +# InChIKey = BMUKKTUHUDJSNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604039999729139 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.17573 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000010001101110100000010011100010000001100011110111111011111111111000000000000000000000000000 +55.0186 1.1749 +56.0506 1.10554 +57.0339 1.15838 +58.065 3.90782 +65.0381 1.4708 +77.0392 33.56853 +79.0549 29.84537 +81.0709 1.15959 +91.0552 6.90137 +94.0419 1.0566 +95.0496 20.49242 +103.0549 10.15613 +105.0705 68.8185 +107.0497 100 +108.0576 6.43297 +109.0655 4.61042 +115.0551 7.12806 +117.0672 1.50428 +118.0617 1.16769 +120.051 1.73848 +121.0655 3.64059 +131.0505 3.83876 +132.0637 2.64375 +133.0633 25.35655 +134.0638 2.52214 +135.0735 10.57199 +145.0646 1.44633 +146.0622 2.29395 +147.0687 1.27578 +148.0755 4.39724 +149.0831 5.5307 +150.0917 5.27699 +158.075 1.236 +159.0796 1.4711 +160.0763 2.27143 +162.0918 1.09263 + +# SampleName = Ketorolac +# InChI = InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) +# InChIKey = OZWKMVRBQXNZKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6607239999993908 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.09748 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000010100001100011100110001000001100000100111011010000000111100001011101011111111011111000000000000000000000000000 +51.024 2.55807 +65.0387 1.56111 +77.0389 100 +78.0418 3.69374 +79.0534 3.10107 +95.0496 27.83918 +104.0503 6.26782 +105.0473 26.41358 +106.0651 1.35159 +118.0653 2.39308 +132.0452 1.24043 +167.0752 1.02323 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 +# InChIKey = JYGXADMDTFJGBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599400000482092 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.21726 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +327.196 1.37569 +363.216 100 + +# SampleName = Leucine_Enkephalin +# InChI = InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40) +# InChIKey = URLZCHNOLZSCCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6654759998809823 +# MSLevel = MS2 +# IonizedPrecursorMass = 556.27724 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100001000001110010000100010000011110101010011011111011000001110111110111111111111111111000000000000000000000000000 +425.1808 1.77081 +556.2671 100 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 +# InChIKey = JYGXADMDTFJGBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599400000482092 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.21726 +# NumPeaks = 136 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.018 4.19909 +55.0542 6.56474 +57.0317 1.46454 +65.04 2.12687 +67.0534 17.27391 +69.0327 4.13142 +69.0694 6.14899 +71.0503 1.6324 +77.0391 24.4242 +79.0553 41.21666 +81.0704 25.3676 +83.0496 14.05986 +91.0546 91.21666 +93.0709 38.26285 +94.0419 1.38647 +95.0487 12.26415 +95.086 13.40924 +97.0652 44.59987 +99.0441 2.17957 +103.0543 10.85231 +104.0624 1.99805 +105.0705 94.79506 +107.0484 9.1607 +107.0857 16.82498 +108.0585 1.57319 +109.066 33.49382 +111.0826 1.79896 +115.0553 24.4242 +116.063 8.19779 +117.0701 36.74691 +118.0737 2.51724 +119.0859 53.44177 +121.0654 100 +121.1125 1.01301 +123.0808 25.64086 +127.0543 2.66103 +128.0626 41.55498 +129.071 44.26155 +130.0785 17.48861 +131.086 39.88939 +132.0763 3.18412 +132.0958 1.21601 +133.0616 3.97202 +133.0978 14.45673 +135.0809 7.09824 +141.0706 33.81262 +142.0785 32.88874 +143.0859 36.24593 +144.0543 1.84255 +144.0938 8.19779 +145.0608 8.32141 +145.1008 34.71047 +146.0706 1.7931 +146.0864 2.00325 +146.1074 2.86467 +147.0764 6.70137 +147.1163 17.32596 +148.0886 9.21926 +149.096 3.36044 +152.0634 5.08588 +153.0703 15.77098 +154.0782 15.69291 +155.0864 27.85947 +156.0943 7.91152 +157.0592 2.41314 +157.1012 21.45088 +158.0742 5.22316 +159.0888 12.13403 +159.1179 7.10475 +160.0871 1.42876 +161.1007 5.49447 +163.1123 9.51854 +165.0711 18.54912 +166.0785 7.23487 +167.0871 18.07417 +168.0945 9.73975 +169.1015 18.17827 +170.1073 3.65322 +171.0737 2.12752 +171.1159 11.13208 +172.1229 2.66233 +173.1021 5.77749 +174.1051 3.82433 +175.1153 1.77814 +178.0795 6.87053 +179.0866 13.85166 +180.0941 6.54522 +181.1014 14.01431 +182.1092 5.29928 +183.116 12.57645 +184.0993 2.92323 +185.0961 2.22576 +185.1257 6.02212 +186.1223 1.11711 +187.1122 2.06897 +189.1288 1.03188 +190.0775 2.23032 +191.0876 7.0527 +192.0944 6.47365 +193.1024 10.85882 +194.1083 4.49707 +195.1133 9.36239 +196.108 3.95055 +197.1144 7.72284 +198.1072 1.72934 +199.1155 3.79636 +200.1234 1.25764 +202.08 1.25179 +203.0884 1.97983 +204.0941 1.80937 +205.1028 4.56669 +206.1104 2.51984 +207.1183 5.17046 +208.1238 2.13208 +209.1282 4.98699 +210.1225 1.80026 +211.1258 5.74886 +211.1548 1.90371 +213.1287 3.00586 +215.0894 1.04099 +217.0992 1.51919 +218.1119 1.01561 +219.1194 3.29538 +220.122 1.18347 +221.132 2.71633 +223.1261 3.57059 +225.1339 4.79506 +226.1354 2.73715 +227.144 2.71308 +228.1496 2.29733 +233.1346 1.34808 +235.1461 1.92193 +237.1278 2.26285 +239.145 2.64346 +251.1557 1.29538 +253.1598 9.12167 + +# SampleName = Drofenine +# InChI = InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 +# InChIKey = AGJBLWCLQCKRJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6647679999787215 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.24342 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000010000100000001101101010100011001011001000001000001101111001111111111111000000000000000000000000000 +55.0543 3.13725 +65.0371 1.7954 +67.0539 1.01637 +72.0807 3.03666 +81.0708 2.23018 +91.0545 100 +95.0863 1.84825 +100.1117 2.35976 +105.0706 5.03836 +117.0702 1.61824 + +# SampleName = Methionine_Enkephalin +# InChI = InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39) +# InChIKey = YFGBQHOOROIVKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6645399998888024 +# MSLevel = MS2 +# IonizedPrecursorMass = 574.23366 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001101001010101111010000100010000011110111110011011111011000001110111111101111111111111111000000000000000000000000000 +91.0543 2.21202 +104.0531 5.71261 +115.0501 3.74266 +119.0503 3.00305 +120.0809 100 +132.0819 1.18878 +133.0321 4.33435 +136.0759 66.23621 +147.045 1.28199 +148.0764 9.7159 +150.0585 10.9204 +165.1027 1.54027 +177.1023 24.23104 +189.1032 1.01878 +193.0973 15.23597 +203.1183 2.15121 +204.0648 1.59357 +205.0967 1.76074 +217.1001 1.17328 +221.092 52.24231 +233.0921 3.63935 +234.1228 3.38812 +238.1226 1.84621 +244.1074 1.59145 +262.1192 1.01174 +278.1136 8.60531 +295.1422 1.94482 +297.1263 2.0634 + +# SampleName = Mebeverine +# InChI = InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3 +# InChIKey = VYVKHNNGDFVQGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.660780000032446 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.25946 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000000100000001101111110100011011111001000001011011111111011111111111111000000000000000000000000000 +91.0548 1.24715 +100.1124 2.22172 +121.0648 69.28626 +149.0957 100 +165.0546 3.08428 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6681960000491927 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.17926 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +134.0591 1.91901 +175.0712 2.24882 +308.122 100 +455.1776 7.13331 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6681960000491927 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.17926 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +133.0501 4.50382 +134.0601 51.8737 +148.0629 1.09611 +160.0614 2.51284 +175.0724 100 +176.0801 13.77863 +177.0874 5.39556 +308.1226 5.02429 + +# SampleName = 5-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)DECAN-3-ONE +# InChI = InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 +# InChIKey = NLDDIKRKFXEWBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646880000289457 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.19105 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000011101000000000010001000111110100000001111011000000110011011011010110101101111000000000000000000000000000 +94.0397 1.30696 +103.0551 1.35125 +117.0708 3.62188 +122.0365 5.06813 +131.0493 6.18092 +137.0597 100 +145.0644 6.89251 +162.0665 1.26041 +177.0937 1.53709 +179.0714 2.03331 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6681960000491927 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.17926 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +134.0602 51.92705 +175.0721 54.40468 +176.0804 3.70957 +177.0874 3.32209 +308.1241 100 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652800000210846 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.11822 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +209.0834 9.35872 +224.1059 100 + +# SampleName = Morphine_3_Glucuronide +# InChI = InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30) +# InChIKey = WAEXKFONHRHFBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6625560000088626 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.17652 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001001100000010110010101001011110001000001110110101111001111010000011110011111101011111111111111000000000000000000000000000 +58.0652 1.2044 +147.0446 1.19112 +165.0726 1.30095 +173.0599 2.30967 +183.0807 2.4544 +185.0604 3.00952 +193.0701 1.50971 +201.0912 8.68755 +209.0646 2.32157 +211.0761 3.25535 +219.0815 1.14909 +227.0726 1.26209 +229.086 7.14314 +268.1335 2.76566 +286.1435 100 + +# SampleName = Morphine_3_Glucuronide +# InChI = InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30) +# InChIKey = WAEXKFONHRHFBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6625560000088626 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.17652 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001001100000010110010101001011110001000001110110101111001111010000011110011111101011111111111111000000000000000000000000000 +462.1736 100 + +# SampleName = Enalapril +# InChI = InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25) +# InChIKey = GBXSMTUPTTWBMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.662004000048455 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.20776 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100010100001110011000100010001111101001100111001011010000111110101011111101111111111111000000000000000000000000000 +130.086 2.98781 +134.0965 1.31413 +160.112 3.4918 +234.1449 100 +303.1676 26.89935 +377.2053 19.18159 + +# SampleName = Enalapril +# InChI = InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25) +# InChIKey = GBXSMTUPTTWBMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.662004000048455 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.20776 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100010100001110011000100010001111101001100111001011010000111110101011111101111111111111000000000000000000000000000 +56.0505 12.87017 +70.0653 2.40288 +73.065 5.96442 +91.0544 54.76861 +102.0549 18.09481 +105.0703 1.67098 +115.0542 2.2869 +116.0706 1.85114 +117.0695 100 +130.0861 23.87119 +134.0962 13.37687 +143.0852 1.23522 +160.1118 32.75532 +234.1477 3.30368 + +# SampleName = Enalaprilat +# InChI = InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1 +# InChIKey = LZFZMUMEGBBDTC-NWANDNLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6621320000590458 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.17646 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100010100001110011000100010001011100001100111001011010000111110101011101101111111111111000000000000000000000000000 +56.0505 15.51897 +70.0657 8.94539 +74.0249 1.25115 +91.0549 89.20383 +102.0559 28.92872 +105.071 1.80409 +115.0551 3.06169 +116.0712 4.84368 +117.0705 100 +134.0974 13.90371 +143.0866 1.20863 +160.1132 19.20592 +206.1185 2.19258 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 +# InChIKey = KWGRBVOPPLSCSI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599000000164779 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.12330 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +117.0705 1.00181 +148.1121 100 +166.1228 67.40456 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 +# InChIKey = KWGRBVOPPLSCSI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599000000164779 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.12330 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +117.0705 1.00294 +148.1121 100 +166.1228 67.39032 + +# SampleName = Enalaprilat +# InChI = InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1 +# InChIKey = LZFZMUMEGBBDTC-NWANDNLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6621320000590458 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.17646 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100010100001110011000100010001011100001100111001011010000111110101011101101111111111111000000000000000000000000000 +206.1171 3.96673 +303.169 2.15474 +349.1661 100 + +# SampleName = 5-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)DECAN-3-ONE +# InChI = InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 +# InChIKey = NLDDIKRKFXEWBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646880000289457 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.19105 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000011101000000000010001000111110100000001111011000000110011011011010110101101111000000000000000000000000000 +65.0388 2.3953 +66.0464 13.27766 +77.0406 8.53909 +79.0549 4.19753 +81.0707 2.22706 +91.0549 9.71072 +94.0423 90.42605 +95.0511 1.59283 +103.0542 9.33793 +105.0336 1.61341 +107.0526 2.71484 +109.0636 1.06112 +115.0544 6.70661 +116.0645 1.06536 +117.0705 2.50182 +119.0518 1.3665 +122.0367 100 +137.0599 63.32607 +145.0656 1.11426 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600280000270686 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09200 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +121.0662 100 +138.0933 6.79306 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604680000350527 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.16008 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +57.0338 1.22184 +117.0703 2.8308 +130.0641 1.73597 +143.0737 41.27447 +144.0804 40.28273 +145.091 1.91562 +156.0795 1.52153 +157.0879 5.08482 +158.0972 3.0535 +167.0707 1.39887 +168.0806 3.27055 +171.1026 3.1766 +172.1124 100 +180.0797 4.06612 +181.0888 6.66377 +182.0987 6.05481 +186.1306 1.05611 +194.0981 3.87125 +195.105 9.56503 +196.1124 6.41583 +197.1156 1.10135 +199.0955 1.16659 +200.1427 4.46281 +208.1103 2.28143 +209.1207 4.86298 +210.1284 10.71335 +211.1379 1.58982 +223.1021 1.72684 +224.143 6.107 +228.1374 8.25141 +246.1441 1.16877 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600280000270686 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09200 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +50.0156 1.06523 +51.0234 39.85418 +52.0316 1.25249 +53.0398 1.42824 +55.0172 1.76285 +62.0133 1.01688 +63.0227 4.96546 +65.0379 46.46201 +66.0457 10.95165 +74.015 5.70376 +75.0232 8.14275 +76.0299 3.82502 +77.0389 100 +78.0469 5.60476 +79.0203 1.68227 +89.0399 1.20338 +91.0547 18.96393 +93.0324 1.69378 +94.0427 8.92556 +95.0495 21.88795 +102.0465 5.52417 +103.0541 1.08135 +118.0649 1.66078 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604680000350527 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.16008 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +172.1134 100 +228.1387 1.47884 +246.1502 5.58497 +270.1481 8.24168 +288.1602 65.91989 + +# SampleName = Hematoporphyrin_I +# InChI = InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13- +# InChIKey = KFKRXESVMDBTNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590639999330961 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.28707 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000010000000001100010010000001000001101010011001000100010101111011000011000110111101011111110111101111011000000000000000000000000000 +599.2847 100 + +# SampleName = Ergocristine +# InChI = InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41) +# InChIKey = HEFIYUQVAZFDEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646519998412259 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.30306 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000010010000000000000000000000010000001000000011000001011101110010110011111011111110001100011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +592.2892 41.65451 +610.299 100 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 +# InChIKey = JYGXADMDTFJGBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599400000482092 +# MSLevel = MS2 +# IonizedPrecursorMass = 363.21726 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +67.0536 2.69319 +69.0337 1.9238 +69.0686 2.46123 +71.0488 1.4292 +77.0384 1.35367 +79.0539 4.93931 +81.0703 7.0027 +83.0502 5.41807 +91.0544 6.79029 +93.0701 11.85772 +95.0514 1.23972 +95.086 7.04316 +97.0651 27.6298 +99.0451 3.353 +103.0475 1.37626 +105.0703 16.07889 +107.0497 2.69656 +107.0861 10.4383 +109.0655 18.12205 +109.1023 1.92111 +111.0815 2.05664 +115.0549 1.33581 +117.0714 6.79703 +119.0855 16.58125 +121.0653 100 +121.103 4.01214 +123.08 24.2178 +125.0604 1.5853 +128.0625 1.65341 +129.07 7.78827 +130.0798 1.0445 +131.086 15.01349 +133.0652 4.2178 +133.1023 12.17127 +135.0811 14.78422 +135.119 3.81996 +137.0588 1.41942 +137.0956 3.45583 +139.0776 1.20364 +141.0706 6.54754 +142.0798 2.47303 +143.0863 18.17599 +144.0926 1.16689 +145.0636 3.80984 +145.1013 28.37154 +146.1109 2.14599 +147.0799 10.1416 +147.1173 26.94201 +149.096 7.1443 +149.1342 3.74579 +151.0775 2.26028 +153.08 1.65105 +154.0777 1.68881 +155.0857 9.84491 +157.1015 20.3911 +159.0796 9.34929 +159.1176 19.71342 +161.096 11.6116 +161.1337 4.85502 +163.112 19.07957 +165.08 2.01517 +167.0853 4.18746 +168.094 1.59609 +169.1022 18.17262 +171.0809 4.89211 +171.1177 15.50236 +172.1244 2.88065 +173.0958 14.55496 +173.1327 8.50978 +174.1033 1.18409 +175.1125 12.76467 +177.1271 3.56372 +179.0874 3.24545 +180.0945 1.27647 +181.1018 7.42077 +182.1105 1.02158 +183.1175 16.74309 +185.0964 7.93999 +185.1313 13.15239 +187.1129 14.97977 +187.1504 1.74815 +189.1281 7.10722 +191.1045 1.53945 +193.1044 4.35604 +194.1069 1.26837 +195.1174 9.16049 +196.1256 1.16554 +197.0961 3.64801 +197.1351 9.84828 +199.1126 5.86649 +199.1478 5.44504 +201.1276 6.03844 +203.109 1.69757 +203.142 1.12677 +205.1132 3.35502 +207.118 6.6824 +208.1252 1.62003 +209.1333 13.294 +210.1404 1.73264 +211.1129 5.07755 +211.1495 7.13756 +212.1311 1.77613 +213.1276 10.22252 +213.1693 1.11227 +215.1429 5.23938 +217.1151 1.75893 +219.1212 2.42684 +220.1263 1.1824 +221.1324 6.33176 +223.1099 2.49123 +223.1469 11.6588 +225.1284 14.90223 +225.1655 5.28995 +226.1358 1.77411 +227.143 7.77815 +227.1805 1.00202 +228.1496 1.67667 +229.1552 2.88604 +231.1295 2.34491 +233.1362 2.36615 +234.1342 1.57788 +235.1088 1.02394 +235.1468 3.58732 +237.1323 2.88166 +237.168 1.20196 +239.1436 14.75725 +241.1585 17.06676 +242.1665 1.62913 +243.1283 1.10081 +243.1752 6.49022 +245.143 1.32131 +247.1474 2.17465 +248.1593 1.22353 +249.1624 8.09508 +250.171 1.34626 +251.1551 12.01281 +252.147 1.6996 +253.1583 9.86851 +254.1616 1.03506 +255.1703 2.08361 +258.1437 1.03338 +261.1617 2.00034 +263.1366 1.44774 +263.1747 4.00539 +265.158 3.55024 +266.1678 2.49663 +267.173 16.02495 +268.1828 8.48281 +269.1878 14.70668 +271.1656 1.7087 +273.1651 1.73668 +276.15 1.71207 +279.174 3.37053 +281.1844 9.71005 +285.1803 1.81254 +286.1905 2.54383 +291.1745 4.66622 +294.1596 1.56608 +297.1858 8.21308 +299.1991 1.69454 +309.1849 9.36952 +312.17 2.05024 +315.1949 1.0853 +327.195 6.52394 +345.2094 1.35367 +363.2187 1.52798 + +# SampleName = Ketorolac +# InChI = InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) +# InChIKey = OZWKMVRBQXNZKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6607239999993908 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.09748 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000010100001100011100110001000001100000100111011010000000111100001011101011111111011111000000000000000000000000000 +77.0392 33.68512 +95.0498 12.94422 +105.0339 100 +105.0648 1.45596 +106.0663 1.51303 +118.0658 1.13612 +132.0448 2.1107 +133.0526 1.22119 +178.0489 9.76093 +210.0903 1.60349 + +# SampleName = Enalapril +# InChI = InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25) +# InChIKey = GBXSMTUPTTWBMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.662004000048455 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.20776 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100010100001110011000100010001111101001100111001011010000111110101011111101111111111111000000000000000000000000000 +56.0508 5.04601 +70.0656 1.1973 +73.0658 5.41408 +91.0551 8.16178 +102.0555 8.40146 +116.0713 4.23711 +117.0704 52.98523 +130.0865 61.82324 +134.0968 31.789 +144.0805 1.25829 +160.1123 92.03938 +162.1284 1.66274 +206.1184 5.75754 +232.1336 2.80655 +234.1482 100 +303.1705 16.12455 + +# SampleName = Rotenone +# InChI = InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +# InChIKey = JUVIOZPCNVVQFO-HBGVWJBISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0055759999213478295 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.14892 +# NumPeaks = 111 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000010000001000000001000001000100000010000010001001011010001000100110110001000011101001000011011011110011011110101101111000000000000000000000000000 +105.604996 0.172754 +106.072731 0.177645 +106.367615 0.143052 +110.110977 0.161151 +110.270363 0.192667 +111.151405 0.151849 +121.064644 0.301308 +124.050964 0.216354 +128.06163 0.341837 +131.683273 0.15296 +135.043777 0.233758 +136.051041 0.335715 +139.075378 1.344617 +143.083603 0.299931 +147.080414 2.014741 +148.052261 0.20837 +149.023941 0.202511 +149.697601 0.160844 +150.121902 0.230723 +151.075256 0.625955 +155.070892 0.18379 +157.065125 0.236861 +159.044449 0.407682 +161.059692 1.672699 +162.063095 0.169792 +163.075912 0.384178 +167.070221 3.711964 +169.065872 0.226185 +170.072266 0.806418 +171.080566 1.144042 +173.059784 0.220928 +175.074814 0.950462 +176.046921 1.69642 +177.054703 2.582736 +178.062653 1.131678 +179.070267 11.644113 +179.718872 0.170876 +181.049835 0.42375 +185.059616 0.936376 +187.073898 0.293915 +189.091202 16.322147 +190.956726 0.176246 +191.070419 16.073769 +191.962692 0.243052 +192.078232 36.191074 +193.086533 1.270658 +194.662323 0.191278 +195.080475 11.070671 +198.067505 3.77084 +201.09137 0.221096 +202.94577 0.204877 +203.07048 23.764373 +205.085175 0.282008 +205.653305 0.204171 +207.102341 0.448461 +209.746185 0.171572 +211.074646 0.311955 +212.741241 0.548015 +212.95665 0.773349 +213.091064 100 +213.439758 0.388406 +214.093765 0.279885 +215.10672 0.569706 +217.085846 0.363371 +219.065094 1.628285 +220.07309 0.818759 +221.11705 0.520537 +222.494476 0.165884 +223.075409 2.954014 +226.061264 0.438108 +229.085968 1.78499 +233.118332 0.788286 +238.447571 0.205727 +240.663879 0.247006 +240.920074 0.232263 +241.086121 36.704618 +241.510315 0.215377 +242.095764 0.21533 +245.11731 0.491483 +257.117371 0.632751 +258.12619 0.452723 +278.614777 0.165815 +279.822845 0.1586 +299.089844 0.639878 +311.091095 1.227883 +312.09967 0.962776 +318.922302 0.153058 +325.155487 0.180943 +327.086426 3.812408 +335.128571 1.380544 +336.13623 1.266 +339.159912 0.499226 +340.927307 0.181874 +349.142975 0.470297 +351.121399 0.289435 +352.130554 0.334589 +364.131348 0.748182 +365.139709 0.368032 +366.845673 0.227282 +367.154205 40.696063 +368.156311 0.495011 +377.138397 4.432734 +380.125732 4.337937 +381.709686 0.16903 +395.148956 27.184934 +395.266571 0.225615 +395.824524 0.18032 +396.152161 45.897089 +396.492554 0.19941 +397.040741 0.200209 +407.411133 0.195002 + +# SampleName = 4-Methylsulfinylbutyl glucosinolate +# InChI = InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H +# InChIKey = GMMLNKINDDUDCF-SISVVIKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -41.13293599999679 +# MSLevel = MS2 +# IonizedPrecursorMass = 436 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +178.017883 67.204097 +194.031403 4.365716 +259.012817 11.432843 +274.989532 8.205423 +372.042633 100 +373.045776 7.716995 +421.017548 25.765629 +436.040955 75.002748 +437.042969 6.557023 + +# SampleName = Naringin +# InChI = InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = DFPMSGMNTNDNHN-ZPHOTFPESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008296000032714801 +# MSLevel = MS2 +# IonizedPrecursorMass = 581.18649 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +167.815033 71.949011 +178.833054 70.199504 +261.780029 60.819953 +323.162598 65.155757 +427.800018 54.915066 +435.126892 100 +439.257324 63.982204 +585.314392 56.165785 +592.179871 60.465015 + +# SampleName = Rifampicin +# InChI = InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 +# InChIKey = FZYOVNIOYYPUPY-GHGVGPBWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010704000033001648 +# MSLevel = MS2 +# IonizedPrecursorMass = 823.41241 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000010000000000000000001000010110001000000001001001001101110010110011011111111110011000011110111111111101111010100111111111111111111111111111111000000000000000000000000000 +227.242142 1.780783 +258.513092 1.632327 +317.586578 1.989511 +344.920868 1.628428 +462.366882 2.4517 +489.349365 1.77563 +539.213806 100 +608.371948 1.698988 +623.940857 2.100678 +777.775574 1.790849 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +71.014496 1.374398 +74.99157 51.537394 +79.957863 8.203133 +80.965744 1.672115 +85.030106 1.415996 +95.952721 63.906937 +96.94632 1.340849 +96.960396 100 +101.024818 1.25148 +134.02858 5.800331 +179.997864 3.160333 +195.033188 1.077731 +259.013641 4.028606 +274.990906 3.938611 +299.06842 1.721126 +376.039185 5.092347 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.991478 16.362209 +79.957825 8.472291 +80.965607 0.95212 +85.029922 1.25818 +95.952644 46.325169 +96.918648 0.863383 +96.946487 1.385579 +96.951271 0.833424 +96.96032 100 +96.973686 1.116958 +97.00174 0.720145 +97.95977 0.864105 +101.024498 0.701655 +127.92495 0.694663 +128.932159 0.931283 +220.083572 3.448336 +259.013336 4.287546 +269.035187 1.51087 +274.990234 3.346795 +299.055176 1.107828 +462.094147 3.120756 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044636 100 +88.039474 71.975509 +299.180542 95.347155 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080833 100 +118.064949 59.59416 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +74.991653 21.606918 +79.957977 4.336221 +95.95285 23.909175 +96.960526 100 +134.028519 4.150755 +179.997925 3.388707 +195.033905 2.23624 +198.00824 1.572278 +259.01358 4.595747 +274.990845 4.166873 +376.039185 95.014462 +377.042236 11.13952 + +# SampleName = Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +# InChIKey = AYFVYJQAPQTCCC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.007147999994572274 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05096 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +74.025421 5.482308 +118.039574 0.417185 +118.042503 0.449984 +118.043434 0.603035 +118.044487 0.445361 +118.045494 0.633223 +118.04641 1.11412 +118.048103 1.234506 +118.051651 100 +118.055977 1.121642 +118.057045 0.577518 +118.057915 0.728885 +118.058929 0.52703 +299.16391 0.688016 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080864 100 +299.246857 18.965887 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 7.879999941451388E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08117 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +123.04409 0.59791 +136.075745 23.509442 +147.044037 1.747019 +165.04451 0.567034 +165.046143 0.556773 +165.049103 0.583758 +165.054703 100 +165.06076 0.518613 +165.062256 0.481458 +165.063736 0.570312 +165.065262 0.531863 +165.06839 0.48347 +299.241547 0.949618 +299.251556 0.651054 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +104.052795 9.74327 +133.031876 45.720663 +150.044983 0.474212 +150.047623 0.44883 +150.049026 0.493744 +150.050537 0.746766 +150.051651 0.53752 +150.05307 0.690443 +150.058243 100 +150.06311 0.585224 +150.064255 0.666173 +150.065659 0.703688 +150.066788 0.429203 +150.068542 0.616941 +150.069824 0.41893 +150.072708 0.425607 +299.243561 0.569985 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080894 100 +118.064964 77.827108 +299.233063 39.334491 + +# SampleName = Tyrosine +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +# InChIKey = OUYCCCASQSFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 7.879999941451388E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08117 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +119.049065 13.664801 +123.043976 23.183254 +136.075714 100 +147.043991 19.767488 +165.054718 71.052524 +182.081299 12.388647 +299.243469 4.747661 +299.259796 1.801621 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.004408000023659042 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.05833 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +102.054718 0.600312 +104.052795 25.0325 +133.023041 0.580835 +133.024124 0.469986 +133.026566 0.902979 +133.031784 100 +133.035812 0.533252 +133.036789 0.458885 +133.038101 0.672129 +133.0392 0.529627 +150.058182 7.677672 +299.24295 0.541045 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +71.014549 1.304833 +74.769501 1.03677 +74.991554 43.851562 +79.957893 10.427425 +80.96595 2.130481 +95.952675 75.443756 +95.966499 0.978866 +96.960388 100 +96.974342 1.395567 +138.971207 1.946472 +164.021072 3.074315 +259.013611 2.844082 +274.990814 1.727258 +291.626099 1.206348 +299.07843 2.224878 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080856 100 +118.064911 58.06458 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +376.038391 100 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +386.057648 14.184443 +450.056366 100 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +299.136078 4.054209 +386.058105 27.196316 +450.056641 100 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +299.143036 0.453827 +449.64389 0.453208 +449.895721 0.568717 +449.93396 0.617711 +450.056732 100 +450.196808 0.757398 +450.475983 0.407401 +451.05954 2.70434 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +88.040909 2.33895 +115.004158 2.083901 +132.019989 0.488941 +132.023392 0.965763 +132.024582 0.535538 +132.026993 1.080354 +132.028046 1.626427 +132.030777 100 +132.033691 1.484188 +132.035995 0.832036 +132.037262 0.698406 +132.039444 0.493404 +132.040634 0.528663 +299.164886 1.020444 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +63.962952 0.65765 +71.014114 0.895627 +74.767021 0.951169 +74.991364 27.319857 +79.957664 11.137467 +80.965721 1.323411 +85.029671 1.168141 +95.911453 0.652842 +95.952454 85.822571 +95.95916 1.125317 +95.964508 0.867977 +96.946083 0.759518 +96.960136 100 +96.966972 1.167567 +96.972565 0.723685 +101.024773 0.657725 +127.924042 1.007255 +138.970779 2.147633 +172.021774 1.096959 +205.044113 4.224338 +259.012512 4.544629 +274.989105 1.806864 +291.622711 1.246136 +299.067688 2.086737 +540.155884 0.671472 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +144.048782 4.419547 +165.022858 2.936229 +192.033127 98.18698 +193.036682 5.580259 +208.047028 8.765373 +256.998383 5.367929 +259.012939 24.262052 +274.989777 17.992685 +299.024811 2.338144 +386.058502 100 +387.061493 15.009749 +435.033203 50.989351 +436.036072 8.716351 +450.056335 22.696152 +451.059784 3.892028 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.99144 11.086758 +79.957748 5.861356 +80.965889 0.622944 +85.030029 1.278695 +95.952621 25.100823 +96.91906 0.674788 +96.94622 1.038489 +96.960274 100 +96.967827 0.722415 +96.974014 0.885565 +97.001991 0.647653 +97.95977 0.548734 +98.956039 1.282185 +127.924904 0.547938 +128.93219 0.723164 +145.050934 0.599971 +163.061325 0.602894 +195.033737 0.604452 +227.023926 1.113902 +234.099792 2.698233 +259.013 3.737058 +274.990021 3.669733 +280.069031 0.560062 +283.050323 1.623879 +290.986023 0.895022 +298.078857 0.528398 +299.070526 0.945307 +476.109192 24.713753 +477.112091 5.815069 +478.10672 1.410715 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.766533 1.208542 +74.991539 9.303417 +79.957932 5.278685 +85.029984 1.129946 +95.952705 39.471766 +96.946831 0.99278 +96.951324 0.820051 +96.960442 100 +96.972824 0.957023 +128.932465 0.795422 +227.024628 1.111884 +235.055679 3.102164 +259.01297 3.401649 +274.990631 4.455175 +290.983582 1.224941 +291.618622 0.982588 +299.065247 2.135179 +477.064697 17.022139 +478.066956 2.125472 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.051277 21.247105 +142.067093 8.196703 +159.093674 56.254606 +186.05719 3.816569 +203.073914 1.428901 +203.083527 100 +203.091492 1.254449 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +71.014412 5.160109 +88.040962 60.344303 +115.004272 7.557094 +132.030869 100 +299.180145 5.739957 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.991577 14.66989 +79.957886 5.586042 +80.965721 0.95556 +85.029938 1.060055 +95.952789 23.872866 +96.946327 1.165721 +96.960411 100 +98.9561 1.14642 +164.021393 3.390355 +195.033676 1.014713 +209.990311 1.121638 +212.972733 1.319408 +227.023254 0.893056 +259.01358 4.215212 +274.990631 3.452771 +406.031464 44.432777 +407.034302 7.30084 +408.027924 2.236213 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006376000015961836 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.09716 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +76.238281 0.206291 +78.1465 0.220648 +78.922203 0.224193 +83.942017 0.216038 +89.838318 0.227268 +97.428146 0.220323 +100.898781 0.213127 +107.787018 0.21929 +113.236839 0.19912 +146.058655 0.317827 +177.144272 0.246161 +187.784027 0.58827 +188.06987 100 +188.456116 0.252164 +190.439758 0.266594 +191.854645 0.234344 +206.920898 0.248471 +220.556671 0.341971 +228.014465 0.224904 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.051315 9.511871 +142.067108 2.134052 +159.093735 7.955237 +203.083588 100 + +# SampleName = Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +# InChIKey = MTCFGRXMJLQNBG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 9.160000047359063E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 106.04987 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +60.044708 94.234553 +88.03949 100 +106.050011 47.433603 +299.194305 22.59731 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080879 100 + +# SampleName = Tryptophan +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +# InChIKey = QIVBCDIJIAJPQS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0016239999922618154 +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08260 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +116.051247 35.633601 +142.067078 15.836137 +159.093597 100 +186.057144 6.963605 +203.083679 2.16059 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +88.041 34.113052 +114.020302 6.76983 +115.004257 28.602096 +132.028336 2.939884 +132.030914 100 + +# SampleName = Norpropoxyphene +# InChI = InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3 +# InChIKey = IKACRWYHQXOSGM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648960000461557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.21212 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000101000100100000000000101110000011011011001000001001001100111111111111111111000000000000000000000000000 +118.0877 5.92068 +143.0882 1.42278 +221.1352 1.42954 +252.1757 100 +326.2142 10.75949 + +# SampleName = Ormetoprim +# InChI = InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18) +# InChIKey = KEEYRKYKLYARHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6681840000055672 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.15092 +# NumPeaks = 86 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110010011110001100010100010001111100111110011111111111000000000000000000000000000 +54.0336 4.50729 +68.035 4.24908 +69.0403 1.6631 +70.0357 1.1667 +77.0385 2.28702 +79.0297 4.78482 +81.0448 100 +82.0474 1.77411 +83.045 2.10083 +91.0537 8.18373 +93.0672 1.05972 +95.0504 1.18163 +96.0566 2.6313 +103.0532 6.15493 +105.0674 2.29931 +106.0388 8.12401 +107.0493 4.75496 +109.0615 7.17197 +110.0574 6.46759 +111.064 1.53118 +115.0538 5.34692 +116.0527 1.64939 +117.0692 5.41367 +118.0583 2.215 +119.0445 1.469 +120.0716 1.38574 +121.0646 14.04532 +122.07 1.18426 +123.0666 69.82259 +124.0754 5.69647 +127.0472 1.94801 +128.0557 2.98612 +130.0619 4.1068 +131.0571 2.72615 +132.0649 3.46742 +135.0532 1.41929 +140.0446 1.43668 +142.0664 4.52837 +143.0549 3.10908 +144.08 3.10557 +145.0664 11.21728 +146.06 2.73669 +147.0621 3.76954 +148.0761 2.69102 +149.0576 5.23801 +154.0651 2.11488 +155.0586 1.56736 +156.0661 1.86369 +157.061 2.68224 +158.0623 3.65888 +159.0835 2.013 +160.0756 4.12788 +161.0715 2.01651 +162.0881 1.16547 +165.06 3.74846 +169.0642 2.90357 +170.0642 12.10083 +171.0711 6.37449 +172.0755 5.45582 +173.081 3.69752 +174.0864 2.52942 +176.072 1.72036 +182.0833 1.00018 +183.0591 1.30494 +184.077 7.54435 +185.0775 6.21992 +186.0857 3.82048 +187.0919 6.53961 +189.1089 3.58335 +196.088 1.127 +197.0623 1.12454 +198.0721 3.69225 +199.084 9.71368 +200.0778 3.30757 +201.1142 6.25154 +210.0707 1.28245 +212.0817 2.69102 +213.0776 2.39066 +214.0884 2.97031 +215.0929 3.91006 +217.1104 1.34586 +227.0927 2.6313 +229.1125 1.34709 +243.0813 3.83278 +257.1008 1.67434 +259.119 3.96979 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6619239999849924 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.15539 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +179.0704 7.72854 +189.0544 1.0681 +205.0728 6.02146 +206.0808 7.64925 +218.0798 1.79151 +219.0891 2.57603 +220.096 100 +248.0893 1.42118 +263.069 1.40019 +264.0766 1.31996 +265.0758 1.28265 +267.0981 1 +276.0766 1.04571 +277.0819 1.60821 +279.0785 1.61381 +280.0726 3.30271 +291.0648 1.59562 +292.0716 2.4361 +293.0782 1.72901 +294.0859 1.11567 +295.0938 6.66978 +304.0718 1.26399 +305.0768 2.85774 +306.0571 3.0541 +307.0739 5.30317 +308.076 2.87733 +309.0776 1.87547 +310.0828 2.77285 +319.0619 1.64319 +320.0758 2.08955 +321.0769 2.59888 +322.0828 6.7444 +323.0897 19.52425 +324.0966 3.34282 +325.106 7.50466 +332.0685 1.56903 +334.0809 6.92631 +335.0784 4.99534 +336.0868 2.54991 +337.0882 2.63479 +338.0793 6.69776 +350.0795 10.59235 +351.0846 1.16231 +352.0988 4.618 +353.1012 38.50746 +355.1179 1.09002 +362.0706 1.32043 +363.0921 1.15625 +364.0839 2.86987 +365.1028 6.54384 +366.0955 4.57696 +368.1129 5.8722 +378.1091 2.19496 +381.1169 3.89319 +396.1103 7.29478 +414.1531 1.93843 + +# SampleName = Betaxolol +# InChI = InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 +# InChIKey = NWIUTZDMDHAVTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602120000707146 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.22268 +# NumPeaks = 78 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000001000000000001000001010000000100010001000010100100010000100110010100010001111011000001100011011111111011111111111000000000000000000000000000 +53.0389 1.49134 +55.0176 3.0666 +55.0543 92.24201 +56.0497 93.02269 +57.0336 2.06563 +57.0695 3.45694 +58.0651 14.94267 +60.0804 1.35716 +65.0382 1.95682 +67.0538 12.51037 +70.0649 1.70822 +71.0753 1.20493 +72.0809 83.313 +74.0601 87.14321 +77.039 25.05489 +79.0546 33.25201 +81.0707 6.29422 +84.0815 14.13272 +86.0603 2.44938 +91.0549 100 +93.0704 28.2264 +95.0495 10.01708 +98.0966 26.88461 +100.1127 16.79678 +103.0551 46.98707 +104.0622 12.55672 +105.0706 86.67968 +107.0499 10.20249 +107.0876 2.25982 +109.0651 1.77677 +110.0969 1.92364 +115.055 24.61576 +116.0619 12.46646 +116.1078 25.37204 +117.0704 21.81264 +118.0721 2.15443 +119.0457 2.84704 +119.0861 10.30739 +120.06 3.7375 +121.0654 88.26543 +127.0551 1.94364 +128.063 21.51744 +129.0706 21.43206 +130.0774 3.53989 +131.0461 6.41376 +131.0853 17.89705 +132.0577 2.74945 +133.0654 50.08539 +134.0746 1.19005 +135.081 4.19859 +141.0706 16.08685 +142.0781 6.79434 +143.0864 4.24494 +144.0578 16.87729 +145.0649 13.1032 +146.0744 2.6787 +147.0808 8.54111 +148.0762 9.2364 +151.0758 7.24323 +152.0631 1.2747 +153.0704 2.46889 +154.0792 1.53745 +155.0864 1.82581 +157.0662 5.97463 +158.0756 3.87656 +159.0807 16.20883 +160.0826 1.4062 +161.0956 5.06953 +163.1059 1.06514 +165.0721 1.71749 +169.0662 2.22469 +170.0767 1.10612 +171.0822 3.63015 +172.0875 1.5211 +175.0997 1.89998 +177.0937 2.14491 +183.0814 1.78483 +185.0971 1.09222 + +# SampleName = Bumetanide +# InChI = InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) +# InChIKey = MAEIEVLCKWDQJH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6612600000153179 +# MSLevel = MS2 +# IonizedPrecursorMass = 365.11723 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000100111100100101000100000001101000111000110100101010100001111111100011111100110101101110111111101111111111111111000000000000000000000000000 +240.1376 4.46612 +284.1273 6.22202 +348.0895 2.18845 +365.1155 100 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6619239999849924 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.15539 +# NumPeaks = 150 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +77.0395 1.3665 +91.0542 4.42537 +103.0548 2.10809 +107.0548 1.09749 +118.0566 1.28725 +119.0587 2.12284 +121.0689 5.49417 +122.0367 1.20772 +130.0439 2.41518 +131.0507 3.15274 +132.0583 1.61459 +133.0598 2.4715 +134.0452 1.66421 +135.0477 2.10943 +146.0476 2.16441 +147.0667 6.41813 +148.075 4.94167 +149.0735 3.10447 +152.0644 1.32708 +153.0697 1.96728 +158.0406 1.21349 +159.0526 1.75003 +160.0574 2.14563 +161.0589 1.33593 +162.0479 1.70042 +162.0756 1.01851 +163.049 2.40177 +164.0542 2.23817 +165.0673 7.19458 +166.0759 1.24795 +167.0826 1.44696 +174.0487 4.78342 +175.0603 4.3087 +176.0628 7.12887 +177.0611 8.45648 +178.077 4.96044 +179.0755 4.00429 +180.0619 1.59984 +181.0662 7.61969 +183.0798 1.13799 +188.0527 7.67333 +189.0664 5.71946 +190.0704 4.11962 +191.0594 15.39493 +192.0605 3.99222 +193.0625 5.10929 +194.0723 4.68285 +195.0801 4.24568 +196.0734 2.11345 +197.0638 1.26016 +202.0711 1.34075 +203.058 5.59206 +204.0634 12.10406 +205.0726 100 +206.0795 22.34142 +207.0737 5.54513 +208.071 3.19968 +209.0613 10.96956 +210.0713 1.65482 +211.0742 2.73032 +216.0589 1.79429 +217.064 2.40445 +218.0762 7.17044 +219.0643 6.98806 +220.0414 2.88722 +220.0949 38.8494 +221.0604 12.96768 +222.0661 6.28001 +223.0734 8.28483 +224.0788 5.75567 +225.0707 2.22341 +231.0556 1.90559 +232.0547 5.12539 +233.0602 10.14885 +234.0673 10.9937 +235.0708 9.72241 +236.055 8.34518 +237.0553 20.70538 +238.0728 3.55371 +239.0692 4.94703 +244.054 1.28738 +245.0589 1.91498 +246.0663 3.47056 +247.0548 7.66126 +248.0559 7.38233 +249.0561 17.72831 +250.0644 8.19096 +251.0691 13.85276 +252.0708 8.65093 +253.0788 3.43302 +254.079 2.51576 +255.0644 1.43623 +259.0439 1.80367 +260.0518 2.39775 +261.0557 7.9469 +262.0627 10.55518 +263.0664 10.52434 +264.0645 10.72147 +265.0501 34.16924 +266.0649 6.86469 +267.0656 7.1101 +268.0831 1.3893 +269.0794 1.57972 +273.0548 1.32412 +274.0586 2.09065 +275.0607 3.47191 +276.0607 4.46828 +277.0536 12.60024 +278.0643 6.77484 +279.0644 13.83935 +280.0701 21.40271 +281.0783 6.88481 +282.0777 2.965 +283.0606 1.9646 +289.0504 5.98498 +290.0603 4.04318 +291.0643 5.39359 +292.0534 6.46373 +293.0613 9.24232 +294.0672 6.96124 +295.0631 16.10567 +296.0889 2.0692 +297.0731 1.49524 +303.0643 1.06048 +304.0598 2.6284 +305.0607 5.59608 +306.0644 8.91243 +307.0597 15.60949 +308.0622 6.37254 +309.0729 5.88843 +310.0796 4.35564 +318.0696 1.82915 +319.063 3.22784 +320.0616 3.69586 +321.0682 4.14912 +322.0719 5.14148 +323.0668 6.17675 +324.0846 1.79563 +332.0618 1.17098 +334.0707 4.88132 +335.0598 1.69371 +336.0786 3.06423 +337.0728 3.60735 +338.0747 3.12324 +350.0739 1.29556 +351.069 1.77149 +352.0849 1.95119 +362.0727 2.52112 +364.0819 1.24474 +366.0906 1.01126 + +# SampleName = Buspirone +# InChI = InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 +# InChIKey = QWCRAEMEVRGPNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687679999686225 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.25572 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000010011000000001010110000110010010001010100001100011100001101110000111001101111000111101101001111011011111000000000000000000000000000 +98.0965 1.77472 +109.0643 1.25623 +109.1025 1.6595 +122.0712 100 +123.0813 1.1264 +140.108 1.36199 +148.0865 11.43594 +150.1024 15.22786 +152.1067 9.9914 +168.1018 6.38091 +180.1017 7.96819 +198.1128 1.42046 +222.1479 18.27171 +265.1893 18.40929 +291.2047 1.25537 +343.2122 1.91316 +386.2549 50.5417 + +# SampleName = Oxycodone +# InChI = InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +# InChIKey = BRUQQQPBMZOVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.665847999982816 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.15500 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110011101011010110011001001110110101110001111001000011110011111111011111111111111000000000000000000000000000 +298.1429 4.43132 +316.1531 100 + +# SampleName = Buprenorphine +# InChI = InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 +# InChIKey = RMRJXGBAOAMLHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652079999867055 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.31150 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001011000000010110011101001010110001001001110010101110001111011000011111011111111011011111111111000000000000000000000000000 +396.2223 1.2827 +414.2641 2.30601 +468.3083 100 + +# SampleName = Cromolyn +# InChI = InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) +# InChIKey = IMZMKUWMOSJXDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6626680000181295 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.07720 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010000000011010011000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +207.0294 1.02649 +245.0441 3.22368 +263.0542 6.08317 +451.0654 23.83635 +469.0755 100 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 +# InChIKey = HVYWMOMLDIMFJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6679080000822069 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.36281 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +57.0687 18.76946 +77.0379 46.52924 +83.0445 26.96676 +91.0583 17.91965 +95.0507 13.46655 +98.9892 11.33572 +105.07 23.20151 +119.0928 13.07951 +128.0657 16.07278 +147.1204 13.18258 +175.0132 100 + +# SampleName = Oxycodone +# InChI = InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +# InChIKey = BRUQQQPBMZOVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.665847999982816 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.15500 +# NumPeaks = 132 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110011101011010110011001001110110101110001111001000011110011111111011111111111111000000000000000000000000000 +55.0181 1.05977 +70.0678 1.6106 +77.0401 1.30869 +79.0546 1.51818 +80.051 1.21257 +82.0648 1.16266 +91.055 5.05545 +93.0624 1.24338 +94.0667 5.78065 +102.0477 2.14787 +103.0564 5.80715 +104.0625 2.21565 +105.0722 3.14849 +108.0819 1.86383 +115.0558 14.35613 +116.0628 2.30622 +117.0618 3.93962 +118.055 2.65065 +119.0515 1.45163 +120.0813 1.23475 +127.0567 2.10166 +128.0625 13.88786 +129.0719 7.25816 +130.0609 2.99815 +131.0518 19.72274 +132.0637 19.63031 +133.0685 2.47012 +139.0558 1.7899 +140.0654 1.8589 +141.0708 13.36414 +142.077 2.52372 +143.0518 1.63894 +143.0664 1.79975 +143.0812 1.71657 +144.0603 11.97166 +145.0638 6.81454 +146.0424 4.74553 +147.0521 1.33395 +148.071 2.07948 +151.0583 1.18792 +152.063 18.92175 +153.0706 23.41959 +154.073 6.04436 +155.0676 13.19162 +156.0617 6.33395 +157.0677 5.29636 +158.0759 5.42206 +159.0666 15.61306 +160.0566 14.41774 +161.0596 2.48429 +165.0711 12.90203 +166.0732 4.08934 +167.0783 11.36168 +168.0764 18.32409 +169.0847 29.42083 +170.0913 20.69008 +171.0772 10.7825 +172.0688 7.28281 +173.0799 3.20949 +174.0888 4.52927 +175.0771 19.87061 +176.0644 1.42083 +177.0729 2.42083 +178.0771 5.00924 +179.0835 3.13185 +180.0819 7.51078 +181.0865 65.31115 +182.087 18.36722 +183.0631 20.64695 +184.0595 15.34812 +184.1059 11.30006 +185.0647 7.05484 +185.0964 1.70425 +186.0745 2.60012 +187.0783 2.63524 +188.0755 1.37338 +189.0746 1.51633 +190.0744 1.13124 +191.0779 1.25385 +192.078 1.63031 +193.0785 2.31916 +194.0961 11.25693 +195.0823 7.91128 +196.0803 14.22058 +197.0826 39.51941 +198.0897 36.77757 +199.0782 11.85459 +200.0789 3.9581 +202.0873 2.13247 +205.0782 2.33949 +206.0741 2.1947 +207.0811 2.80407 +208.0853 7.30746 +209.079 7.5724 +210.0861 17.96673 +211.0741 18.84781 +212.1078 100 +213.0995 14.12816 +214.0884 3.73444 +215.1001 2.35798 +218.0973 1.8053 +219.0972 1.18792 +220.1079 3.73259 +221.0882 3.33457 +222.0913 6.32163 +223.0933 3.37585 +224.0621 2.2212 +224.1033 10.7024 +225.0811 15.32964 +226.0873 47.30746 +227.0922 3.89033 +228.1061 1.78127 +234.0932 1.67652 +236.1009 4.01787 +237.0994 1.77696 +238.093 8.68762 +239.0915 5.67591 +240.1023 26.37092 +241.1109 14.19593 +242.1156 1.77326 +248.1045 1.51325 +249.0942 1.01602 +250.0866 2.22674 +251.092 1.01848 +252.1004 2.06839 +254.1078 8.5151 +255.0984 1.23352 +256.1393 1.33888 +264.1017 3.6106 +266.1157 2.88293 +268.0954 2.19224 +282.1131 1.8971 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1 +# InChIKey = FYDOORKXBWEKQM-PXOLEDIWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6636520000142809 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.15612 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000001000010000000000000000101000010010000000000001000001010100000001110010011010101010001000010110001000010001100010100100111111110111110101111111111000000000000000000000000000 +226.0698 2.23767 +337.0705 1.89655 +365.0652 1.10753 +381.0601 4.76826 +398.0896 1.69448 +408.1086 3.6422 +426.1148 100 +443.1435 11.29032 +444.1276 14.91657 +461.1541 4.01557 + +# SampleName = Cymarin +# InChI = InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3 +# InChIKey = XQCGNURMLWFQJR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6610119999095332 +# MSLevel = MS2 +# IonizedPrecursorMass = 549.30647 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010001000001000100000010000011101001011010011001100100110101001001111011000111111010111011011110101100111000000000000000000000000000 +113.0587 2.58025 +145.084 4.30914 +323.1994 9.42777 +325.2148 1.83461 +341.2096 10.61061 +351.196 4.45569 +359.2207 34.48011 +369.2045 37.50872 +387.2164 53.17516 +405.2273 60.08374 +549.3052 100 + +# SampleName = Oxycodone +# InChI = InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +# InChIKey = BRUQQQPBMZOVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.665847999982816 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.15500 +# NumPeaks = 123 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110011101011010110011001001110110101110001111001000011110011111111011111111111111000000000000000000000000000 +58.0657 1.24679 +70.0659 2.5637 +91.0564 1.27623 +94.0661 6.39186 +103.057 1.22966 +105.0723 1.20878 +108.0818 2.38865 +110.0601 1.21146 +115.056 4.22966 +117.0661 1.18951 +128.0627 3.02088 +129.0726 3.44914 +131.052 6.97537 +131.089 1.79872 +132.0736 9.43255 +133.0724 3.29818 +137.0611 1.52195 +141.0702 6.64882 +143.0578 2.85332 +144.0607 4.59475 +145.0689 2.89668 +146.0388 2.50107 +147.0591 1.05782 +148.0722 1.44861 +151.073 1.30246 +152.0634 3.70771 +153.0706 12.91221 +154.0785 2.14347 +155.0844 4.33833 +156.0692 1.57602 +157.0691 3.97912 +158.076 2.59154 +159.0744 16.80942 +160.0608 10.59422 +161.0718 7.23233 +165.0713 7.21092 +166.0793 1.88169 +167.0848 6.54711 +168.0726 5.04015 +169.0721 8.32976 +170.0844 7.43576 +171.0805 7.81585 +172.0647 7.89079 +173.0828 3.82227 +174.0851 5.44433 +175.0772 34.87152 +177.0766 1.27891 +178.0826 2.06263 +179.0866 3.9561 +180.0782 2.11028 +181.0717 31.22591 +182.0836 9.3469 +183.0773 7.48929 +184.0631 5.38009 +184.1038 5.9636 +185.0691 4.83458 +185.1075 1.59154 +186.0756 3.64186 +187.0765 14.90899 +188.0719 2.14882 +189.0892 1.88276 +191.0887 1.44165 +193.0696 2.35707 +194.0926 4.67505 +195.0855 9.2773 +196.1035 10.18201 +197.0799 13.17452 +198.0877 22.32869 +199.0779 21.5364 +200.083 4.07655 +201.0902 2.11991 +202.0875 6.89507 +203.0908 1.38972 +205.0788 1.15525 +206.0813 1.32869 +207.0825 3.26445 +208.0894 5.04336 +209.0799 5.45503 +210.0843 16.42934 +211.0866 11.65418 +212.1078 100 +213.1062 37.70343 +214.0891 3.97591 +215.1026 4.72377 +218.091 1.18148 +220.1134 2.56638 +221.0844 4.62741 +222.0923 4.49251 +223.0902 4.73876 +224.1044 16.5257 +225.0936 16.72912 +226.0873 48.90257 +227.1038 10.11777 +228.1116 10.70664 +234.0857 2.63116 +236.1039 3.72002 +237.0913 3.44004 +238.1125 5.91006 +239.0962 9.20771 +240.1031 36.10814 +241.1107 95.66381 +242.1177 4.83137 +243.127 1.2227 +248.1081 2.78373 +249.1197 1.15418 +250.0857 2.93469 +251.0911 1.6151 +252.0984 3.39936 +253.0908 1.01285 +254.1127 15.04818 +255.1038 6.24197 +256.1345 20.63169 +264.1018 3.94968 +265.1104 3.37259 +266.1157 6.7666 +267.1042 1.26767 +268.0979 5.84582 +269.1055 1.6606 +270.1182 4.19754 +280.1261 1.62848 +282.1167 5.41756 +283.1187 2.45717 +298.144 4.88009 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1 +# InChIKey = FYDOORKXBWEKQM-PXOLEDIWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6636520000142809 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.15612 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000001000010000000000000000101000010010000000000001000001010100000001110010011010101010001000010110001000010001100010100100111111110111110101111111111000000000000000000000000000 +55.018 1.26952 +58.0652 5.34387 +68.0488 1.23327 +70.0653 3.77138 +83.0135 4.18309 +84.0445 1.88476 +86.0602 3.46654 +97.0346 1.0632 +98.0603 30.03717 +107.0129 1.3448 +109.0288 2.47026 +117.0716 2.70725 +123.0101 3.0697 +124.0767 1.46468 +125.0199 1.48699 +126.0546 4.5948 +127.0547 7.04182 +128.0668 2.4684 +129.0717 6.12361 +137.0241 3.16078 +145.0651 29.48885 +150.9999 1.73234 +152.0666 3.51208 +153.0186 5.08271 +154.0508 4.71654 +155.0491 7.37454 +157.0667 4.39405 +159.0806 2.61431 +165.07 2.11245 +169.0647 1.21097 +171.0742 1.66729 +172.061 2.49071 +173.058 3.73792 +174.0643 2.59201 +175.0776 1.58643 +178.0636 1.18309 +179.0851 1.60688 +180.0651 2.09294 +181.0644 1.55855 +183.0803 3.25929 +184.0533 5.05855 +185.0601 7.34944 +186.0594 1.69796 +187.0751 6.55204 +189.0679 1.22305 +193.0724 1.41264 +195.0791 3.69238 +196.0543 1.58829 +197.0589 1.86245 +198.0718 1.49814 +199.0739 3.72212 +200.0479 1.42565 +201.0545 100 +205.0618 1.10967 +207.0814 2.24907 +208.0591 1.92286 +209.0572 2.33364 +210.0662 1.25651 +211.0738 18.17844 +212.047 21.7658 +213.0548 28.6803 +219.0679 1.05483 +221.0617 2.47955 +223.0739 5.25743 +224.0495 2.15149 +225.0516 2.0539 +226.0612 2.09851 +227.0707 4.62825 +229.0576 1.79554 +233.0552 1.45725 +235.0768 7.16543 +236.0496 2.04647 +237.0543 5.92472 +238.0602 1.15799 +239.0712 14.76766 +240.041 20.50186 +241.043 2.18494 +242.0559 11.50558 +247.0735 1.30483 +249.0537 1.71933 +250.0608 1.92844 +251.0687 8.87361 +252.042 5.02138 +253.054 4.04833 +254.0569 17.45353 +255.0621 4.20818 +257.0695 4.82342 +258.051 12.0539 +259.0587 1.29554 +261.0517 2.15149 +263.0687 6.20446 +264.0431 2.35688 +265.0557 3.57342 +266.0562 5.43773 +267.0628 7.36896 +268.0348 80.37175 +269.0657 1.71654 +270.0484 6.579 +273.0656 1.4526 +278.0663 1.15428 +279.0643 9.15985 +281.0656 2.1329 +283.0588 46.26394 +285.0732 1.97026 +289.0481 2.22955 +291.066 3.31134 +292.0358 2.71468 +294.049 9.20818 +295.0613 1.1171 +297.0974 4.21004 +301.0703 4.15985 +307.0583 4.78903 +309.0777 1.00465 +317.0447 1.21654 +319.0636 2.51301 +320.0277 1.36245 +321.0468 1.41543 +322.045 16.75651 +335.0573 3.34201 +337.062 2.5697 +347.0833 1.36524 +350.0411 41.73792 +365.0692 2.4526 +376.0832 1.77602 + +# SampleName = Dimefline +# InChI = InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3 +# InChIKey = ZXFQRFXLFWWKLX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604679999782093 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.16008 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000010100000000110010001000111110001001000110100000010011100000000011001011110111011111111111111000000000000000000000000000 +163.0347 21.71981 +181.0463 2.17198 +279.083 100 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604039999729139 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.17573 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +65.0386 1.94014 +77.0392 4.57311 +79.0552 2.98332 +81.0718 1.24239 +91.0554 51.63886 +95.0497 1.3366 +107.0502 100 +109.0658 1.78901 +119.0503 24.99509 +137.0607 22.07066 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 +# InChIKey = IPVQLZZIHOAWMC-QXKUPLGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6618759999810209 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.23906 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +172.1338 3.1142 +369.2369 100 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1 +# InChIKey = FYDOORKXBWEKQM-PXOLEDIWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6636520000142809 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.15612 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000010000000000000000101000010010000000000001000001010100000001110010011010101010001000010110001000010001100010100100111111110111110101111111111000000000000000000000000000 +426.1176 6.81438 +443.1443 16.09517 +444.1283 3.52016 +461.1508 100 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604680000350527 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.16008 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +143.0733 1.51095 +144.081 2.53344 +172.1134 100 +182.0986 1.17077 +190.1245 1.76507 +200.1455 1.65749 +210.1278 8.37372 +211.1334 1.12192 +224.1442 7.57899 +226.16 1.19674 +228.1392 8.74588 +246.1496 10.30238 +252.1396 3.75267 +270.1499 9.16651 +288.1608 1.04012 + +# SampleName = Gallamine +# InChI = InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3 +# InChIKey = OZLPUNFFCJDMJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2.3119597278196125 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.47141 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001000000000000110010000010000100000001101111010100010001101001000001001111011111011011111111111000000000000000000000000000 +86.0963 43.50534 +87.0996 1.94128 +100.1122 1.30872 +101.1199 9.7331 +170.1485 100 +170.4831 40.15125 +170.8176 4.84342 +171.0869 1.47776 +171.3495 1.05872 +171.4524 1.01335 +190.6518 2.71975 +252.1583 9.35943 +253.1619 1.34609 +280.1888 31.56584 +281.1929 4.80516 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1 +# InChIKey = FYDOORKXBWEKQM-PXOLEDIWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6636520000142809 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.15612 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000001000010000000000000000101000010010000000000001000001010100000001110010011010101010001000010110001000010001100010100100111111110111110101111111111000000000000000000000000000 +86.0603 2.35637 +98.0605 7.95545 +126.0551 5.34951 +152.0378 1.0297 +153.0175 1.03998 +154.0497 23.82638 +170.0477 1.55797 +172.0598 2.04055 +178.995 1.24386 +180.0642 3.11708 +187.0727 1.35123 +196.0597 1.68704 +198.0767 5.33981 +201.0544 44.28327 +208.059 7.60708 +213.0552 6.50485 +226.0693 25.91662 +239.0671 4.54712 +241.0529 1.39634 +257.0466 4.89949 +259.0566 1.06967 +263.0655 2.32096 +265.0782 1.27813 +267.0638 9.57167 +268.0409 1.59052 +270.0499 1.25871 +273.0741 5.10851 +279.0621 3.75043 +283.0586 25.19703 +285.0729 3.93547 +291.0602 3.41234 +293.0786 1.42547 +295.0568 1.99143 +297.0725 2.28726 +301.0697 2.10965 +307.059 9.69732 +309.0735 4.34495 +312.121 5.19246 +317.0476 1.5751 +319.0578 3.04512 +322.0465 3.25928 +325.0709 3.48886 +335.0548 15.94517 +337.0699 68.18961 +350.0404 11.21074 +352.1132 1.29069 +353.0656 6.62479 +362.0974 2.37122 +363.0519 11.9189 +364.1152 1.45174 +365.0654 50.26271 +376.0839 1.06453 +380.1111 5.56768 +381.0605 38.00114 +390.0968 2.68646 +391.103 1.46374 +393.0931 1.79155 +408.1065 18.64078 +426.1181 100 +444.1276 3.79612 + +# SampleName = Enalapril +# InChI = InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25) +# InChIKey = GBXSMTUPTTWBMN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.662004000048455 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.20776 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000100010100001110011000100010001111101001100111001011010000111110101011111101111111111111000000000000000000000000000 +56.0508 9.99269 +70.0657 2.96273 +73.0654 2.21422 +91.0546 100 +102.0555 8.75039 +105.071 1.42395 +115.0551 7.52584 +117.0703 68.18039 +128.0632 1.05021 +130.0867 3.25817 +134.0972 1.96054 +160.1131 4.17267 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 +# InChIKey = IPVQLZZIHOAWMC-QXKUPLGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6618759999810209 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.23906 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +56.0499 1.67599 +72.0812 16.98208 +73.0655 2.83441 +74.0236 1.24229 +98.0974 77.63441 +124.1129 4.29749 +144.1025 2.2552 +144.1389 2.6638 +170.1185 18.42294 +172.134 100 +295.2022 4.43943 + +# SampleName = Piperacetazine +# InChI = InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 +# InChIKey = BTFMCMVEUCGQDX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648000000382126 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.21074 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000001000011100110100100000010110011000101100000101110011011001001011100101101101011111111111111000000000000000000000000000 +142.1231 6.60073 +170.1543 29.16078 +254.0635 1.21192 +411.2088 100 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 +# InChIKey = IPVQLZZIHOAWMC-QXKUPLGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6618759999810209 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.23906 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +55.0544 7.72442 +56.0497 25.93037 +69.0693 7.59771 +70.0652 2.52368 +72.081 11.28051 +73.0647 3.85888 +74.0237 4.83794 +79.0556 1.3236 +81.0704 5.50754 +98.0968 100 +124.1127 8.71549 +172.1339 1.32813 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 +# InChIKey = KWGRBVOPPLSCSI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599000000164779 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.12330 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0499 5.9542 +57.0342 1.18346 +65.0377 1.55925 +70.0654 3.26617 +77.0389 2.36516 +78.0471 1.67814 +79.0545 1.65812 +91.0549 82.71806 +92.0633 1.0179 +93.0698 1.57928 +103.0547 2.01977 +104.0627 13.12727 +105.0712 4.12839 +115.0549 100 +116.0627 12.11988 +117.0689 28.36942 +118.0658 8.90252 +130.0656 3.64285 +132.0814 47.44087 +133.0893 42.27256 +148.1122 6.05181 + +# SampleName = Ephedrine +# InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 +# InChIKey = KWGRBVOPPLSCSI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599000000164779 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.12330 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000001010000000000000000100000000010001000010000000100001000111110001110111111000000000000000000000000000 +56.0501 3.12352 +65.0384 14.09722 +77.0393 8.49882 +78.0469 6.74498 +79.0547 2.61673 +89.0395 5.72547 +90.0467 1.2005 +91.0551 100 +95.0493 2.07742 +103.0554 10.06501 +104.0628 9.08983 +105.0712 4.49173 +115.0551 72.3552 +116.062 5.06797 +117.0593 20.44917 +118.0659 5.74911 +130.0658 9.46365 +131.0728 1.3685 +132.0817 19.31147 +133.0898 2.95213 + +# SampleName = Ergocristine +# InChI = InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41) +# InChIKey = HEFIYUQVAZFDEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646519998412259 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.30306 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010010000000000000000000000010000001000000011000001011101110010110011111011111110001100011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +223.1229 6.9936 +268.1434 8.09731 +305.1278 13.3598 +325.1543 10.39181 +348.1708 17.64149 +564.2936 1.15339 +592.2887 100 +610.3002 39.23175 + +# SampleName = Ergoloid_Mesylate +# InChI = InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39) +# InChIKey = YLXBZBPHTNJZQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6644599999390266 +# MSLevel = MS2 +# IonizedPrecursorMass = 592.35001 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011101111111111011111010100111111111111111111111111111111000000000000000000000000000 +253.1311 23.46741 +270.1599 100 +305.1967 11.04888 +322.181 2.85489 +350.1896 22.28106 +574.3431 4.2724 +592.3538 6.43075 + +# SampleName = Piperacetazine +# InChI = InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 +# InChIKey = BTFMCMVEUCGQDX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648000000382126 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.21074 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000001000011100110100100000010110011000101100000101110011011001001011100101101101011111111111111000000000000000000000000000 +70.0652 9.55473 +79.0553 1.41585 +81.0708 4.67929 +96.082 5.63296 +98.0971 2.14857 +112.1129 7.28216 +124.1134 8.34404 +128.1073 2.48225 +142.1236 100 +170.1552 39.54458 +206.0967 2.05276 +211.0469 1.23098 +212.0542 3.88231 +222.0927 15.49994 +236.055 2.10687 +239.0783 5.9238 +240.0839 1.46883 +241.0574 1.43276 +254.0644 13.82031 + +# SampleName = Poldine +# InChI = InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 +# InChIKey = CQRKVVAGMJJJSR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.2138879092731258 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.19921 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000001000001011000000010110000101011000100000001101100110100111011011000000011100001111111011111111111111000000000000000000000000000 +57.0345 4.17864 +57.071 7.64887 +58.066 31.35181 +59.0689 6.22177 +67.0544 21.36893 +68.0574 6.718 +69.0682 2.04141 +71.0731 1.6629 +77.04 23.36756 +78.0427 7.61807 +82.0665 2.95072 +83.0693 1.35969 +84.0816 9.34292 +85.067 28.57632 +86.0698 8.48392 +95.0509 6.94045 +96.0558 3.15024 +97.0892 5.62286 +98.0926 1.97433 +105.035 51.60849 +106.0382 25.39014 +112.1132 3.60027 +113.1174 1.89562 +115.0986 1.43771 +128.1088 1.13963 +130.1235 100 +131.1267 57.46064 +165.0703 4.37372 +166.074 7.45038 +167.0828 1.00513 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6598479999411211 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.16729 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +247.1183 4.18752 +366.1562 1.2314 +384.1652 100 + +# SampleName = Etodolac +# InChI = InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) +# InChIKey = NNYBQONXHNTVIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604680000350527 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.16008 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000011000000001000000010000011100011010010011001100101010101111011011011000011100001111111111111101111111000000000000000000000000000 +77.0374 1.13756 +90.0469 3.76196 +91.0558 2.3433 +103.0537 1.18182 +106.0667 1.125 +115.0551 14.93421 +116.0622 10.4366 +117.0614 22.98445 +118.065 1.30861 +127.0569 2.35825 +128.056 4.93182 +129.0698 3.27871 +130.065 8.86962 +131.0765 1.51077 +142.0654 18.80383 +143.0729 100 +144.08 13.73804 +145.0646 4.01675 +146.0584 2.01734 +152.0596 1.67045 +153.0719 1.38337 +154.0662 3.30562 +155.0713 1.47548 +156.0816 24.23445 +157.0884 8.64833 +158.0957 2.41089 +166.0685 1.38935 +167.0734 14.33014 +168.0826 5.5634 +169.0869 1.26734 +170.0961 3.811 +171.1057 1.45514 +172.1122 2.00478 +178.0684 1.28888 +179.0724 1.93481 +180.0816 28.09809 +181.0887 7.3445 +182.0953 2.6878 +192.0784 1.54246 +193.0895 3.7799 +194.0965 12.9366 +195.1053 2.63158 +196.1139 1.36423 +198.0904 1.86603 +208.1142 3.05024 +210.125 1.16687 +212.1096 1.47847 +214.1183 1.00239 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 +# InChIKey = OIGNJSKKLXVSLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600040000535046 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.20161 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +147.0813 6.66667 +171.0813 1.44745 +173.0975 2.29229 +223.1129 1.76274 +237.1281 1.00271 +239.1426 1.18854 +263.1434 1.3419 +265.1588 4.23049 +267.175 1.83897 +277.1602 1.68245 +279.1721 7.45151 +283.1693 1.67253 +289.1596 6.92828 +295.1707 2.08525 +297.1859 2.46098 +307.1704 22.10194 +325.181 36.09382 +343.1921 100 +361.2029 94.49707 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6598479999411211 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.16729 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +94.031 1.03567 +95.0137 100 +120.0454 4.54509 +138.0558 33.62725 +164.0719 17.18103 +174.0914 1.8477 +177.0706 2.94723 +186.0879 2.4155 +189.0698 1.83968 +190.0678 1.26279 +191.0816 1.26506 +201.0767 1.02645 +202.0852 4.25251 +203.0941 16.67335 +204.0783 7.77689 +205.076 7.82498 +206.0788 2.15097 +214.0697 1.03246 +215.0885 1.28671 +217.0743 2.60655 +218.0839 1.03941 +219.0914 1.15404 +220.0977 1.94522 +221.1033 5.3507 +222.089 2.38343 +229.0779 3.60321 +230.0873 1.94255 +231.0885 79.332 +232.0956 17.92919 +233.1037 8.94456 +243.0932 1.23781 +244.1111 1.17007 +245.1035 6.59319 +247.1195 41.69673 +257.1036 5.88243 +258.1017 1.42285 +259.1194 1.85972 +271.1106 1.0171 +272.1148 2.7014 +273.1289 1.72478 +274.1268 1.68337 +288.1476 1.23941 +293.1268 1.07629 +297.0966 1.15645 +300.1112 2.668 +321.1256 1.04142 +322.13 4.68671 +325.0942 4.02405 +340.1431 2.1483 +341.1287 1.23727 +350.1266 19.35872 +366.1563 3.499 +368.1372 14.22846 +384.1703 1.47228 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6626720000326713 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.14762 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +79.031 1.74385 +81.0452 8.97636 +92.0512 8.42798 +97.0401 1.84402 +106.0412 25.20107 +108.0564 57.12893 +120.0455 62.41774 +124.0514 2.62491 +133.0528 3.51938 +134.0368 13.80697 +148.0632 8.5864 +149.0467 1.82574 +176.0576 100 +222.0776 1.27663 +250.074 1.86912 +295.0925 1.27468 + +# SampleName = Fenoterol +# InChI = InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 +# InChIKey = LSLYOANBFKQKPT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.665847999982816 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.15500 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100000010000010000100010000001110110000010011101011000001110011110101111011111111111000000000000000000000000000 +77.0394 3.06443 +79.0547 3.42139 +95.0485 2.00419 +107.0495 100 +125.0586 2.73035 +135.0816 2.37629 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6601480000085758 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.23833 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +54.0339 9.95502 +55.0544 4.1954 +56.0499 4.66017 +58.0648 9.47776 +67.0532 3.32834 +68.0491 12.25762 +69.0337 14.09295 +69.0697 2.82609 +70.0653 3.23213 +71.0493 1.04523 +72.0808 56.1969 +73.0885 10.65467 +77.0389 2.72864 +79.0548 12.5937 +80.0501 3.35207 +81.0651 9.99375 +82.0659 13.49325 +83.0856 4.73013 +84.0812 2.96602 +86.0968 2.93353 +91.0549 11.96277 +94.0656 15.3923 +95.0745 6.71914 +96.0812 15.75462 +97.0289 38.86807 +105.0338 48.21339 +105.0715 1.94653 +107.0495 26.12444 +108.0812 7.55372 +109.0886 7.28636 +113.0252 1.01224 +117.0695 1.6954 +121.0633 1.14868 +122.0969 5.11869 +124.1123 17.3913 +125.1204 2.53373 +128.0621 1.53173 +129.07 15.77961 +141.071 1.22139 +142.1227 100 +143.0848 3.83058 +157.0646 2.82109 +171.117 13.94303 +173.0587 1.84283 +181.0999 1.56922 +183.1022 1.28686 +185.0591 1.63543 +187.0748 1.55172 +189.1272 23.05097 +199.1113 7.33633 +203.0704 1.26437 +340.2301 1.61669 +358.2371 5.08996 + +# SampleName = Prolintane +# InChI = InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 +# InChIKey = OJCPSBCUMRIPFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6642640000222855 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.19099 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110000000001000100000001001101100100110000011000000011000001001101001011010111101000000000000000000000000000 +91.0549 1.51529 +218.1869 100 + +# SampleName = Buspirone +# InChI = InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 +# InChIKey = QWCRAEMEVRGPNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687679999686225 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.25572 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000010011000000001010110000110010010001010100001100011100001101110000111001101111000111101101001111011011111000000000000000000000000000 +386.2543 100 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6669599999895581 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.20262 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +297.1592 1.15341 +340.2007 100 + +# SampleName = 19-NORTESTOSTERONE +# InChI = InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 +# InChIKey = NPAGDVCDWIYMMC-IZPLOLCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6639279999944847 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.20122 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101001010110101100111000000000000000000000000000 +79.0555 1.16091 +81.0705 5.17063 +83.0498 8.99568 +91.055 1.2014 +93.0707 4.22786 +95.0863 5.72354 +105.0706 2.81749 +107.0487 4.86285 +107.087 4.17819 +109.0655 32.11663 +109.1082 1.18413 +117.0711 1.1987 +119.0862 3.22624 +121.1017 5.28078 +123.082 1.76944 +131.0862 3.47084 +133.1012 3.72732 +135.0756 1.73002 +135.1164 11.43629 +143.0859 4.47894 +145.1013 17.24622 +147.0737 1.27754 +147.1169 11.2851 +149.093 3.4487 +149.1302 8.61771 +157.1019 4.93467 +159.117 4.57127 +161.0993 8.59611 +161.1366 2.97786 +163.1124 9.14687 +169.1014 2.53456 +171.1174 4.22624 +173.1326 2.35529 +175.1252 8.06695 +183.1174 7.38121 +185.1333 10.0162 +187.1478 12.30022 +189.1275 1.07559 +197.133 7.07343 +199.1486 15.88013 +201.1286 4.87473 +203.1431 6.53888 +211.148 3.43413 +213.164 4.56317 +215.1623 2.82181 +229.1805 2.2392 +231.1736 5.23434 +239.179 40.85853 +257.1891 52.4514 +275.1993 100 + +# SampleName = Nimesulide +# InChI = InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 +# InChIKey = HYWYRSMBCFDLJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6615160000364995 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.05463 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110101101000101110100000001000000100001110100001000100000110001010010111100100101100010111110101110001111111111000000000000000000000000000 +84.0829 1.15424 +93.0324 1.40246 +154.0668 2.26447 +156.083 1.97789 +182.0611 2.84554 +183.0683 18.97777 +184.0779 14.39693 +200.0713 4.91933 +213.0644 17.71409 +214.0724 3.08812 +230.0692 31.87408 +246.1483 1.62812 +262.0605 2.94031 +263.0622 2.59619 +292.0519 100 +309.054 21.66309 + +# SampleName = Betaxolol +# InChI = InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 +# InChIKey = NWIUTZDMDHAVTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602120000707146 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.22268 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000001000000000001000001010000000100010001000010100100010000100110010100010001111011000001100011011111111011111111111000000000000000000000000000 +55.0537 1.46393 +72.0806 7.2081 +74.06 4.57343 +98.0964 7.02128 +116.1071 16.46601 +121.0653 2.55786 +133.0653 1.69901 +159.081 2.56668 +161.0966 4.4629 +177.0915 4.52776 +189.092 1.07628 +212.1283 1.28905 +218.154 1.35703 +231.1377 2.71406 +254.175 1.45771 +266.1745 2.59263 +290.2116 1.12351 +308.219 100 + +# SampleName = 19-NORTESTOSTERONE +# InChI = InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 +# InChIKey = NPAGDVCDWIYMMC-IZPLOLCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6639279999944847 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.20122 +# NumPeaks = 64 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101001010110101100111000000000000000000000000000 +55.0537 1.8213 +67.0537 6.76389 +69.0697 2.31094 +77.0392 1.93216 +79.0547 14.88716 +81.07 22.35713 +83.0496 30.31543 +85.0654 1.18992 +91.0549 14.87396 +93.0702 25.12868 +95.0495 1.64445 +95.086 14.87396 +97.0646 3.11469 +105.0704 20.98456 +107.0491 11.78039 +107.0857 16.4445 +109.0649 100 +109.1026 4.30777 +111.0793 1.91237 +117.0703 7.29312 +119.0859 16.99881 +121.063 1.35806 +121.1014 8.87818 +123.0802 5.09964 +128.0626 1.62597 +129.0703 6.27161 +130.0768 1.08051 +131.0857 11.67876 +133.0636 2.03907 +133.1006 11.79095 +135.0801 7.67982 +135.1168 10.17421 +141.0702 2.84149 +142.0784 1.2856 +143.0853 13.46179 +145.1009 25.64339 +147.0788 3.39976 +147.1169 14.79477 +149.0962 7.40795 +149.1335 4.29722 +155.0865 3.81153 +157.1013 9.35331 +159.1176 6.77313 +161.0964 9.20285 +161.1331 6.15679 +163.1115 7.02653 +169.101 4.52686 +171.1173 7.0648 +173.1324 3.70595 +175.1121 4.41468 +183.1177 7.35515 +185.1329 10.31807 +187.1483 9.89838 +188.1192 1.23769 +197.1325 6.74145 +199.1488 8.73301 +201.1277 4.83965 +203.1429 1.74079 +211.1475 2.5683 +213.1643 3.66108 +231.1736 3.27966 +239.1789 6.89587 +257.1892 5.07325 +275.2008 1.49399 + +# SampleName = Nimesulide +# InChI = InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 +# InChIKey = HYWYRSMBCFDLJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6615160000364995 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.05463 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110101101000101110100000001000000100001110100001000100000110001010010111100100101100010111110101110001111111111000000000000000000000000000 +77.0388 3.25159 +78.0414 5.11563 +91.0531 2.19298 +95.0527 1.31021 +102.049 1.73365 +104.0506 2.76715 +115.0533 5.55423 +127.0541 5.95295 +128.0577 20.1555 +129.0617 8.95734 +130.0668 1.0616 +139.0595 2.32257 +143.0715 1.17464 +145.0634 11.83014 +146.0611 4.78668 +154.0653 100 +155.0561 3.86762 +156.0782 2.18501 +156.0912 1.33692 +166.0607 1.49362 +167.0716 1.56419 +170.054 1.35387 +182.0619 8.51276 +183.0691 3.60646 + +# SampleName = Nimesulide +# InChI = InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 +# InChIKey = HYWYRSMBCFDLJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6615160000364995 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.05463 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110101101000101110100000001000000100001110100001000100000110001010010111100100101100010111110101110001111111111000000000000000000000000000 +65.0387 1.15588 +84.0815 2.14227 +117.0671 1.38433 +128.0588 2.36495 +129.0667 9.5567 +145.0616 1.59691 +154.0658 46.37113 +155.0702 15.49691 +156.0789 8.36907 +166.0654 3.29278 +167.0636 1.07464 +170.0578 1.15588 +172.0695 1.99938 +182.0606 12.19794 +183.0673 100 +184.0759 17.77732 +198.0584 1.10598 +200.0709 8.94639 +213.0644 9.60412 +214.0751 9.88866 +230.0665 4.83093 +262.0486 1.64763 +280.0536 1.57711 +292.0482 10.22887 + +# SampleName = Nimesulide +# InChI = InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 +# InChIKey = HYWYRSMBCFDLJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6615160000364995 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.05463 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110101101000101110100000001000000100001110100001000100000110001010010111100100101100010111110101110001111111111000000000000000000000000000 +84.082 1.13754 +93.0313 1.39393 +154.0658 2.23467 +156.0821 1.92632 +182.0598 2.83636 +183.0673 18.70886 +184.0769 14.11248 +200.0699 4.89664 +213.0635 17.84271 +214.0714 3.12623 +230.0679 31.59718 +246.1469 1.57408 +262.0598 2.98187 +263.0607 2.59268 +292.051 100 +309.0528 21.3766 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6619640000167237 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.11380 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +51.0241 4.49553 +56.0499 100 +58.0653 1.50223 +65.0379 6.95722 +66.0461 3.06258 +67.0506 1.20338 +68.0496 1.43806 +75.023 2.19125 +77.039 86.55811 +78.0405 1.41379 +81.0466 1.99585 +83.0609 6.56769 +89.039 2.05779 +90.0472 2.65996 +91.0541 4.89144 +92.0501 3.72605 +93.0579 6.21967 +94.0667 7.18391 +95.0499 21.50064 +101.0389 1.18263 +102.0412 1.447 +103.0525 1.69923 +104.049 2.25862 +115.0545 2.37516 +116.0512 1.05492 +117.0584 4.62005 +118.0658 3.01756 +119.0568 2.38857 +128.0504 1.20275 +130.0658 2.2583 +131.0712 1.30332 + +# SampleName = Norpropoxyphene +# InChI = InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3 +# InChIKey = IKACRWYHQXOSGM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648960000461557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.21212 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000101000100100000000000101110000011011011001000001001001100111111111111111111000000000000000000000000000 +91.0533 43.41463 +105.0698 18.88575 +128.0607 47.59949 +143.0852 100 + +# SampleName = Nimesulide +# InChI = InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 +# InChIKey = HYWYRSMBCFDLJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6615160000364995 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.05463 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000011000000000000000001000110101101000101110100000001000000100001110100001000100000110001010010111100100101100010111110101110001111111111000000000000000000000000000 +78.0423 1.85934 +84.0792 1.68498 +104.0454 1.39018 +106.0276 1.87144 +115.0519 1.5419 +117.0664 1.09037 +127.0495 1.65198 +128.0614 8.5381 +129.0657 15.54519 +130.0658 1.11975 +139.0554 1.29463 +145.065 3.51132 +154.0654 100 +155.0638 10.72231 +156.0791 9.20339 +166.0674 3.23138 +182.0599 8.66252 +183.0672 20.49421 +184.0741 4.76585 +198.0595 1.94574 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6619239999849924 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.15539 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +179.0705 4.21724 +206.0802 1.78353 +220.0957 100 +248.0894 1.08057 +323.0893 1.436 +324.1013 1.42657 +350.0796 2.04564 +352.0977 1.31285 +353.1017 24.5895 +365.1023 8.98521 +368.1159 1.17262 +378.1218 1.26772 +381.1184 1.4592 +383.1109 1.21494 +396.1104 22.83274 +414.1509 97.67976 + +# SampleName = Betaxolol +# InChI = InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 +# InChIKey = NWIUTZDMDHAVTP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602120000707146 +# MSLevel = MS2 +# IonizedPrecursorMass = 308.22268 +# NumPeaks = 87 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000001000000000001000001010000000100010001000010100100010000100110010100010001111011000001100011011111111011111111111000000000000000000000000000 +55.0539 42.5835 +56.0497 46.55812 +57.0696 1.94661 +58.0648 7.43924 +60.0806 1.40429 +67.0539 5.11433 +70.0659 1.00563 +72.0806 100 +74.06 86.16066 +77.0392 2.06153 +79.0545 6.81073 +81.0704 4.67257 +84.0817 10.68239 +85.0661 1.95618 +86.0599 3.31857 +86.0978 1.17383 +91.0549 26.01461 +93.0699 8.18987 +95.0494 2.06632 +98.0964 70.76499 +100.1125 7.42129 +103.0549 5.86496 +104.0622 1.78738 +105.0706 30.51598 +107.0493 4.46666 +107.0864 2.84688 +110.0966 7.47037 +115.0548 3.9411 +116.0619 1.79456 +116.1071 81.04873 +117.0703 10.53993 +119.0497 2.24829 +119.0858 8.45086 +120.0567 1.1111 +121.0654 84.61631 +128.0618 6.04813 +128.1074 1.57788 +129.0702 8.19705 +131.0483 2.27104 +131.0858 17.45481 +133.0652 57.65593 +133.1034 3.40836 +135.0807 7.84269 +137.0601 1.06082 +141.0705 5.90806 +142.0778 2.66611 +143.0862 5.90447 +144.0582 7.08847 +145.065 9.03029 +145.1019 1.30372 +146.0731 2.3285 +147.0804 14.67736 +148.0758 8.14917 +149.0594 1.10092 +151.0757 12.60625 +155.085 1.07554 +157.0657 2.39555 +157.1017 2.43266 +158.0747 3.67054 +159.0806 41.24267 +161.0962 23.2611 +163.0744 2.52364 +163.1122 2.15252 +165.0897 2.93188 +170.0738 1.0091 +171.0801 5.57285 +172.0883 2.86484 +173.0958 1.29055 +175.0747 2.08189 +175.1124 5.47707 +176.1075 4.3625 +177.0912 23.79983 +183.0827 1.40069 +184.0903 1.65569 +185.0964 3.82258 +187.11 2.53083 +189.091 4.55405 +201.1279 1.40788 +202.1243 1.13337 +203.1057 2.0759 +212.1266 4.30504 +213.1281 1.23668 +219.1377 1.22591 +231.1375 2.03639 +254.1717 1.07614 +266.1731 1.26182 +308.2204 7.7529 + +# SampleName = 6a_Methylprednisolone +# InChI = InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 +# InChIKey = VHRSUDSXCMQTMA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6599400000482092 +# MSLevel = MS2 +# IonizedPrecursorMass = 375.21726 +# NumPeaks = 174 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101111010111011011110101100111000000000000000000000000000 +55.0183 1.7543 +55.0538 3.00336 +57.0344 1.34271 +67.0536 6.35027 +69.0319 3.25577 +69.0699 2.39857 +71.0489 3.21294 +77.0395 4.58631 +79.0546 14.17052 +81.0706 8.29483 +83.0497 2.89458 +91.0546 31.75556 +93.0703 20.21 +95.0482 3.1407 +95.0861 8.98362 +97.0646 3.51323 +103.0538 2.0084 +105.0702 50.021 +107.0451 4.17892 +107.0861 30.78958 +109.0663 8.92062 +109.1029 4.17136 +111.0427 1.36035 +111.0806 2.29861 +115.0537 12.93574 +116.0624 2.51449 +117.0702 21.15498 +119.086 23.69593 +121.0653 77.90844 +121.1101 1.52583 +123.0791 4.72071 +125.0634 2.01596 +127.0616 1.00756 +128.0619 7.82864 +129.0706 12.11256 +130.0773 4.07392 +131.0409 1.25913 +131.0852 22.81814 +132.0588 3.20286 +133.0598 4.40151 +133.1008 26.73247 +135.0803 97.43805 +137.06 5.69089 +137.1008 1.28055 +139.0811 1.35027 +141.0703 9.37841 +142.078 13.70853 +143.086 15.77068 +144.0582 5.27509 +144.0975 2.28685 +145.0664 29.22722 +145.1039 9.18102 +146.0727 21.47417 +147.0813 17.71945 +147.1228 2.28937 +149.0969 5.1155 +152.0629 2.10878 +153.0718 3.08442 +154.0784 2.68207 +155.0869 8.38303 +156.0933 4.8299 +157.0578 3 +157.0996 18.05544 +158.073 25.1071 +159.081 49.13902 +159.1255 3.38849 +160.0888 7.21966 +161.0965 100 +163.1149 1.29903 +165.0724 7.62285 +166.079 5.38429 +167.0861 8.30743 +168.0929 4.38891 +169.0625 1.52499 +169.0973 6.92146 +170.0739 6.32087 +171.0813 23.06594 +171.1264 1.55439 +172.0885 21.40697 +173.0969 24.8509 +174.1017 1.57203 +175.1119 6.53927 +177.0907 3.84418 +178.0784 9.45821 +179.086 8.68963 +180.0958 3.63965 +181.0846 14.28811 +182.0743 5.82528 +183.0867 11.31037 +183.1201 4.31331 +184.0889 6.29987 +185.0965 80.2184 +186.1055 2.9202 +187.1127 29.45401 +189.0893 7.39185 +190.0809 2.18732 +191.0868 4.03444 +192.0938 5.0273 +193.102 18.37883 +194.0947 6.24108 +195.0836 26.36287 +196.0883 27.73205 +197.0979 17.54305 +198.103 4.65351 +199.1121 10.81478 +201.125 1.66821 +202.0787 2.0315 +203.0857 4.73331 +204.0933 4.10962 +205.1014 7.63965 +206.1085 5.0609 +207.1023 10.49139 +208.0891 18.58043 +209.0963 49.979 +210.1046 20.34859 +211.1126 50.063 +212.1183 4.50651 +213.1266 8.40823 +215.0878 2.39647 +216.0925 3.65309 +217.1022 4.17976 +218.1072 4.8719 +219.1072 7.79084 +220.1169 10.0756 +221.098 16.09828 +222.1032 24.53171 +223.112 37.34985 +224.1194 13.12474 +225.128 13.46073 +226.1273 1.30785 +227.1353 1.69173 +229.1021 2.60311 +230.1095 1.42419 +231.1018 5.81268 +232.094 3.64091 +233.1003 12.06636 +234.106 7.05166 +235.1127 16.54767 +236.1187 17.52625 +237.1279 18.27803 +238.1354 12.22596 +239.1396 4.70391 +243.1225 1.84124 +244.0986 1.12684 +245.1028 7.24066 +246.1048 5.59849 +247.1121 9.67661 +248.1186 5.1239 +249.1248 11.84796 +250.1331 7.27845 +251.1409 15.65309 +252.1377 1.61151 +253.1586 6.83326 +255.1227 1.53423 +258.1062 2.8215 +259.1118 8.04284 +260.1194 3.31037 +261.1295 5.86308 +262.1352 3.11046 +263.1615 14.31751 +264.1346 4.52331 +265.1577 40.60899 +267.1369 1.14616 +273.1276 6.90886 +274.1289 1.59219 +275.1429 2.97102 +277.1429 3.08946 +278.1596 1.60227 +279.1739 7.56825 +280.1821 4.38051 +287.1418 1.28433 +288.1477 1.42335 +291.1583 1.05208 +293.1579 1.55649 + +# SampleName = Ormetoprim +# InChI = InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18) +# InChIKey = KEEYRKYKLYARHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6681840000055672 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.15092 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110010011110001100010100010001111100111110011111111111000000000000000000000000000 +81.0454 1.2024 +123.0662 22.84678 +231.1214 3.24116 +259.1156 19.95694 +260.1228 9.84587 +275.1469 100 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6619239999849924 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.15539 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +220.0963 2.11342 +414.1486 100 + +# SampleName = Noscapine +# InChI = InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 +# InChIKey = AKNNEGZIBPJZJG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6619239999849924 +# MSLevel = MS2 +# IonizedPrecursorMass = 414.15539 +# NumPeaks = 114 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000010000000001001000000010110010001011110110001000101110110101111011100000000011011011111111011111111111111000000000000000000000000000 +91.0568 1.61106 +119.0521 1.08961 +121.0682 3.80076 +131.0522 1.22784 +149.063 1.64442 +163.046 1.08484 +165.0598 2.87417 +174.054 1.03908 +175.0645 1.38418 +176.0601 1.38322 +177.062 2.5653 +178.0789 1.04004 +179.0734 5.55863 +188.0543 1.79314 +189.0605 2.65872 +190.0746 1.85033 +191.0647 4.33746 +193.0552 2.46044 +194.075 1.102 +195.0799 1.13251 +203.0619 2.12583 +204.0665 4.22307 +205.0747 59.04671 +206.0823 20.07626 +207.0802 1.51382 +208.082 1.06292 +209.0667 2.2898 +218.0807 5.15539 +219.0865 3.81602 +220.0983 100 +221.0654 3.10296 +222.0713 1.99905 +223.0768 2.39466 +224.0836 2.09342 +232.0567 1.18303 +233.0621 3.32507 +234.0695 5.3775 +235.0774 3.84461 +236.0807 2.17445 +237.0602 5.41563 +238.082 1.27073 +239.0809 2.09247 +246.0692 2.51478 +247.0745 2.99237 +248.0729 3.80744 +249.0608 8.0143 +250.0652 3.32507 +251.0717 6.21449 +252.0789 4.87035 +253.0847 1.62059 +254.0921 1.25167 +260.0564 1.41659 +261.0572 3.3613 +262.0634 7.58627 +263.0706 8.01049 +264.0773 7.7245 +265.0572 14.347 +266.0807 2.69971 +267.084 4.99428 +269.0974 1.25453 +274.063 2.85129 +275.0698 3.53765 +276.075 4.24023 +277.0643 9.41468 +278.0654 4.39561 +279.0684 10.11439 +280.0734 25.58627 +281.0817 5.6816 +282.0866 2.69495 +283.0644 1.04385 +289.0536 4.16301 +290.0625 3.70448 +291.067 6.80267 +292.0729 6.25643 +293.0717 8.6082 +294.0799 4.73213 +295.0864 23.22212 +296.0951 2.55958 +297.0804 2.88751 +302.0591 2.64633 +303.0664 1.62154 +304.0715 2.8103 +305.0717 8.30791 +306.0607 10.67684 +307.063 20.95329 +308.0737 8.14871 +309.0775 8.56244 +310.083 10.67684 +312.0976 1.69971 +318.0743 1.40229 +319.0635 7.42898 +320.0723 5.26692 +321.0742 5.20686 +322.082 11.84938 +323.0845 21.65872 +324.0916 4.08389 +325.1058 6.16206 +332.0685 2.00858 +333.0777 1.01907 +334.0774 9.26787 +335.0637 5.04957 +336.0859 5.93422 +337.0758 7.20114 +338.0771 11.88751 +348.0707 1.58437 +349.0788 1.42135 +350.0815 5.46235 +351.074 2.93994 +352.0968 5.30219 +353.0988 8.69304 +362.0717 4.52812 +364.085 4.77216 +366.0938 6.40801 +368.1147 1.31935 + +# SampleName = Ormetoprim +# InChI = InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18) +# InChIKey = KEEYRKYKLYARHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6681840000055672 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.15092 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110010011110001100010100010001111100111110011111111111000000000000000000000000000 +54.0324 1.32512 +81.0445 46.41426 +83.0482 1.07772 +91.0532 1.45333 +106.0422 2.41086 +107.0468 1.77985 +109.0633 2.09836 +110.0591 8.44952 +111.0662 3.35236 +117.0693 1.10477 +121.0646 6.96715 +123.0662 100 +124.0769 3.88722 +130.0658 1.20192 +145.0672 2.65525 +149.0598 9.78365 +158.0621 1.09475 +165.0876 4.39103 +170.0615 2.12039 +171.0771 1.27204 +172.0777 4.19171 +173.0756 1.82592 +174.0846 1.03666 +184.0789 2.24359 +185.0755 1.65064 +186.091 2.6863 +187.097 7.20052 +189.1067 2.30369 +198.0706 1.4353 +199.0818 4.59135 +200.0793 2.72436 +201.111 7.35777 +212.0849 1.78986 +213.0961 1.11178 +214.0923 2.43189 +215.0899 4.86178 +217.1064 5.59696 +227.0936 1.93309 +228.0874 1.05769 +229.1059 5.2484 +230.1004 1.52244 +231.1219 6.43029 +242.0863 1.05369 +243.0923 3.19511 +257.101 6.40925 +259.1173 52.0633 + +# SampleName = Oxaprozin +# InChI = InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) +# InChIKey = OFPXSFXSNFPTHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6606599999940954 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.11313 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000000000000000010000001010011000000010000011100001101101011000001000010100001111001010111101011111000000000000000000000000000 +77.0405 4.54368 +91.053 1.11786 +95.0483 2.17152 +103.0548 100 +104.0486 2.91447 +115.0537 5.60422 +117.0695 4.58954 +128.0517 1.38386 +152.0632 1.07108 +165.0707 1.4366 +206.0937 1.48131 + +# SampleName = Daunorubicin +# InChI = InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 +# InChIKey = STQGQHZAVUOBTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6678720000081739 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.18709 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000001000001000000000001000011101010110010011001001110010000011011110011100110111011110111110111111111111000000000000000000000000000 +72.0454 1.80401 +86.0612 4.96869 +113.0604 3.9449 +130.0868 6.14277 +306.0492 3.36255 +321.0727 100 +363.0852 12.11647 + +# SampleName = Dobutamine +# InChI = InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 +# InChIKey = JRWZLRBJNMZMFE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604039999729139 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.17573 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000100000001100000000100010001001110110100010011111010000001100011111101111011111111111000000000000000000000000000 +302.1732 100 + +# SampleName = Folic acid +# InChI = InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) +# InChIKey = OVBPIULPVIDEAO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6626720000326713 +# MSLevel = MS2 +# IonizedPrecursorMass = 442.14762 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011000000000010000000001011110100000001110010110110011100011100001111111011100011101111110111111101101111111011111000000000000000000000000000 +92.0506 1.5693 +106.0405 2.70905 +108.0564 11.43184 +120.0454 58.93471 +134.0374 3.16008 +148.0628 2.04897 +176.0578 100 +250.0728 1.53064 +267.0974 1.72824 +295.0945 22.32245 + +# SampleName = Adiphenine +# InChI = InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 +# InChIKey = JGOAIQNSOGZNBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6649599999946076 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.19647 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000010000100000001101101010100011011001001000001000001101111001111111111111000000000000000000000000000 +72.0807 3.79347 +100.1124 12.14193 +118.1232 1.41577 +152.0625 5.06307 +165.0701 6.64388 +166.078 2.51326 +167.0841 100 +239.106 5.47448 + +# SampleName = 2-ACETYL-10-(3-DIMETHYLAMINOPROPYL)-PHENOTHIAZINE +# InChI = InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3 +# InChIKey = NOSIYYJFMPDDSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.659675999997944 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.15322 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000011000011000110100001000010110001001001100110101110010000000001011001101101111011111010111111000000000000000000000000000 +58.0647 100 +71.0722 2.29897 +86.0967 89.82818 +106.0658 1.06271 +117.0704 1.37646 +167.0742 1.99828 +178.0645 1.35859 +179.0736 7.99141 +180.0806 6.83162 +192.0815 1.01512 +198.0369 8.12887 +199.0458 3.1701 +204.081 2.34364 +205.0866 1.56976 +206.0931 14.19759 +207.1054 2.10137 +210.0384 2.37629 +211.0457 15.9811 +212.0531 15.08763 +222.0912 77.25086 +223.0441 1.14828 +224.054 4.70447 +225.0627 1.0079 +226.0337 4.81443 +236.0523 7.1512 +238.0691 6.5 +239.077 10.89863 +240.0788 1.08814 +241.0559 4.53436 +254.0633 13.77148 + +# SampleName = Oxycodone +# InChI = InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +# InChIKey = BRUQQQPBMZOVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.665847999982816 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.15500 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110011101011010110011001001110110101110001111001000011110011111111011111111111111000000000000000000000000000 +70.065 1.19416 +187.0759 2.17407 +241.1065 7.82106 +256.1327 7.83019 +298.1425 100 +316.1537 44.37005 + +# SampleName = Piperacetazine +# InChI = InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 +# InChIKey = BTFMCMVEUCGQDX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648000000382126 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.21074 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000001000011100110100100000010110011000101100000101110011011001001011100101101101011111111111111000000000000000000000000000 +411.2086 100 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6669599999895581 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.20262 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +72.0809 1.2381 +90.0923 1.29093 +129.0711 1.01631 +152.0627 1.95434 +153.0696 11.02414 +154.0655 4.9589 +156.0797 1.34964 +165.0708 2.75734 +167.0752 12.27006 +168.0811 5.07763 +178.0663 1.27202 +179.0753 3.55708 +180.0812 50.20874 +181.0805 11.86562 +182.0891 19.75864 +190.0661 9.45858 +191.0736 26.25571 +192.0817 16.27528 +193.0792 10.7893 +194.0953 8.81279 +195.1026 4.06588 +196.1099 3.90476 +197.108 11.50685 +205.0766 1.26484 +206.0867 3.6908 +207.0827 100 +208.0867 77.62557 +209.1067 2.67906 +220.0952 2.71689 +221.107 10.17613 +222.1151 3.01957 +223.1229 23.15721 +224.0952 1.01826 + +# SampleName = Doxorubicin +# InChI = InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 +# InChIKey = AOJJSUZBOXZQNB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6632519999811848 +# MSLevel = MS2 +# IonizedPrecursorMass = 544.18200 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001000000000101000011101010110010011001101110000000011011111011100111110011110111111111111111111000000000000000000000000000 +130.0871 10.64262 +321.077 1.03192 +379.0835 4.46932 +397.0931 100 +415.1036 9.42993 +526.1725 3.00373 +544.1824 50.87065 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6598479999411211 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.16729 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +67.0176 1.77808 +94.0287 1.44857 +95.0133 100 +120.0452 2.52658 +138.0553 10.07159 +147.0459 2.04653 +150.0559 1.03979 +160.0539 1.57385 +161.07 2.55922 +163.065 1.16539 +164.0709 4.83419 +174.0909 3.86567 +175.0588 1.35698 +177.0679 5.57532 +185.0808 1.60964 +186.0826 3.23824 +187.0554 1.008 +188.0467 2.53395 +189.0678 4.3573 +190.0631 1.46752 +191.0813 1.3033 +201.0774 1.66754 +202.0825 2.58343 +203.0918 12.22234 +204.0769 5.60059 +205.0724 5.61428 +206.062 1.84756 +214.0635 1.79703 +217.0731 3.43826 +218.0809 1.27698 +229.073 6.5249 +231.087 56.73229 +232.0941 3.14033 +233.1037 3.47721 +243.0922 1.31382 +245.1018 2.20339 +247.1142 3.00558 +257.1013 3.3772 +322.1282 1.28856 +350.1256 4.22466 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2 +# InChIKey = DQCKKXVULJGBQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6657839999775206 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17065 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +55.054 7.82488 +147.0647 1.26739 +148.0775 1.23421 +161.0601 3.1246 +173.0621 2.76279 +181.0667 2.38921 +185.0621 1.86684 +199.0762 4.04517 +200.1068 1.52323 +201.1105 2.23828 +202.1232 1.06144 +209.0965 1.00353 +210.0913 2.38493 +211.0762 2.54763 +212.0727 3.42218 +213.0869 3.45429 +214.0903 1.12182 +215.0771 1.86898 +225.0912 1.60779 +226.087 2.78848 +227.0784 6.28773 +228.1024 11.75337 +236.1052 1.13894 +239.0995 1.45151 +240.1032 2.36566 +241.099 1.96746 +242.1155 1.53821 +252.1032 3.03682 +253.1078 2.64611 +254.1211 3.29694 +255.1044 1.19353 +264.1067 1.1732 +267.1257 35.14237 +268.1261 1.45365 +269.1106 2.75316 +270.1126 40.35538 +278.1262 1.35303 +282.1476 29.76879 +296.1586 2.85057 +306.1515 1.28024 +324.1604 100 +342.172 8.65982 + +# SampleName = Amfenac +# InChI = InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18) +# InChIKey = SOYCMDCMZDHQFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6607239999993908 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.09748 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000100000010000000100000000011011000011101100100001110101110111111011111000000000000000000000000000 +51.0235 1.94144 +68.0136 1.04084 +70.0642 1.57143 +77.039 100 +78.0351 4.4461 +91.0546 1.95449 +92.0282 1.60145 +95.0498 21.65237 +96.0452 2.04401 +102.0346 1.60034 +104.0504 41.9806 +105.0343 18.36255 +115.055 9.36031 +116.0608 1.28515 +118.0651 1.82134 +120.045 2.17643 +127.0548 1.85192 +128.0616 5.04849 +129.0698 1.75476 +132.045 14.931 +139.055 10.42708 +140.0581 7.70048 +141.0693 2.51772 +145.0659 2.28833 +150.0534 2.48974 +152.0624 9.4461 +153.0698 5.81126 +154.0714 2.41701 +155.0834 1.64472 +163.0555 2.11302 +164.063 8.25438 +165.0707 23.2376 +166.0656 26.96755 +167.0736 60.83551 +168.059 1.43006 +177.0566 1.97314 +179.0732 3.20216 +180.0813 30.79075 +181.0861 1.9433 +182.0864 1.15927 +190.0657 4.39388 +191.0751 1.90041 +192.0829 1.38493 +195.0679 12.348 +208.0757 6.78105 +209.0825 2.19508 + +# SampleName = Morphine_3_Glucuronide +# InChI = InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30) +# InChIKey = WAEXKFONHRHFBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6625560000088626 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.17652 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001001100000010110010101001011110001000001110110101111001111010000011110011111101011111111111111000000000000000000000000000 +286.1406 18.58885 +462.1711 100 + +# SampleName = 19-NORTESTOSTERONE +# InChI = InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 +# InChIKey = NPAGDVCDWIYMMC-IZPLOLCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6639279999944847 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.20122 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101001010110101100111000000000000000000000000000 +53.0388 3.15337 +55.0181 3.44172 +55.0542 12.48773 +57.0331 1.0684 +65.0384 9.2362 +66.0462 1.33558 +67.0159 1.05951 +67.0537 27.68098 +69.0324 2.8638 +69.0701 2.18926 +77.0386 47.76074 +78.0482 1.20337 +79.0548 100 +81.0704 64.20245 +83.0498 46.34969 +91.0547 99.69325 +92.0621 1.08773 +93.0702 29.89571 +94.0417 3.96933 +95.049 17.78221 +95.0877 9.04908 +97.0645 2.74724 +103.0544 8.89877 +104.0625 2.46012 +105.0704 43.58896 +107.0496 15.65337 +107.0879 5.43252 +109.0652 57.82209 +115.0546 15.28221 +116.0625 5.76687 +117.0705 18.4816 +118.0688 1.58834 +119.0862 12.70859 +121.0641 1.04172 +121.1025 1.03252 +123.0806 1.44969 +127.056 1.78896 +128.0627 20.26994 +129.0699 16.02147 +130.0777 5.68405 +131.0863 9.22086 +132.0636 1.0408 +133.063 2.59693 +133.1035 1.91166 +135.08 2.1635 +141.0702 10.8865 +142.0788 6.06748 +143.0857 6.06442 +145.0625 2.85521 +145.077 2.28067 +145.104 3.27607 +147.0819 1.54479 +153.0704 3.96012 +154.0798 1.94141 +155.0859 5.44479 +156.0949 1.47209 +157.1013 1.70859 +159.1161 1.08926 +161.0981 1.2681 +165.0711 1.27393 +167.0858 2.8638 +168.0933 1.20153 +169.1019 1.6819 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652800000210846 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.11822 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +77.0393 2.63896 +128.0517 2.18156 +139.0544 1.09884 +140.0507 1.14847 +151.0551 2.03805 +152.0624 16.24483 +153.0687 5.39702 +154.066 3.45533 +166.0656 2.7316 +167.0738 2.17122 +169.0658 1.93011 +178.0659 8.75517 +179.0734 34.50372 +180.081 100 +181.0885 1.66046 +183.0683 1.2651 +191.0739 1.08023 +192.0814 1.56782 +193.0889 2.20223 +194.0966 2.65757 +196.0766 1.04591 +207.0676 4.56162 +208.0757 23.8172 +209.0836 2.05128 +222.0908 1.05294 + +# SampleName = Cromolyn +# InChI = InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) +# InChIKey = IMZMKUWMOSJXDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6626680000181295 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.07720 +# NumPeaks = 49 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010000000011010011000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +57.0335 3.72229 +68.9972 7.87955 +77.0387 4.38938 +79.0547 2.67461 +89.0389 6.13969 +91.0548 2.9862 +93.0331 1.44354 +93.0691 1.40025 +95.0487 2.20201 +103.055 13.24132 +105.0343 1.95483 +105.0705 2.32539 +107.0501 5.29904 +111.0453 3.36679 +115.0545 6.55793 +117.0339 1.65182 +117.071 2.78545 +119.0486 1.08386 +121.0651 6.09578 +127.0541 1.14847 +131.05 8.36052 +133.029 2.16437 +134.0358 1.08532 +135.0451 1.99603 +137.0236 11.41363 +143.05 2.05249 +145.0281 6.28398 +145.0642 3.03848 +147.0445 9.95609 +149.0592 4.40611 +155.0487 1.34128 +158.0357 1.23003 +161.0589 2.70389 +163.0388 48.0343 +171.0445 4.88708 +173.0596 3.39607 +175.039 4.29109 +178.0261 6.36972 +179.034 8.44417 +189.0549 1.02614 +191.0331 1.34755 +199.0384 1.5504 +205.0506 4.39356 +206.0206 26.11878 +207.0278 100 +215.0336 2.18528 +217.0486 5.38687 +219.0277 5.32413 +245.0433 4.07779 + +# SampleName = Prednisone +# InChI = InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3 +# InChIKey = XOFYZVNMUHMLCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600680000588 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.18596 +# NumPeaks = 173 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +53.0402 1.62654 +55.0197 4.1464 +55.056 6.10656 +57.034 1.34058 +65.0387 3.82989 +67.0547 19.68716 +69.0339 6.67359 +69.072 2.71661 +71.0486 2.50519 +75.0441 1.08004 +77.04 27.94819 +79.0557 35.74484 +81.0314 1.46401 +81.0709 19.69938 +83.0501 3.50483 +91.0555 100 +92.0629 1.80374 +93.0716 28.99914 +94.0449 1.04632 +95.0509 24.03764 +95.0884 16.69314 +97.0652 2.68239 +99.0449 1.4078 +103.0571 8.75107 +104.0658 2.99646 +105.0704 42.34388 +107.0507 12.86814 +107.087 9.15557 +108.0582 1.76341 +109.0676 12.29378 +111.0442 1.81963 +111.0817 2.54797 +115.0564 34.55945 +116.0647 9.70426 +117.0717 26.87279 +118.0724 1.63143 +119.0867 46.40108 +121.0665 65.1717 +123.08 2.01271 +125.0662 1.29781 +127.0586 5.67396 +128.0636 42.00171 +129.0712 29.75681 +130.0807 6.88501 +131.0486 14.66455 +131.0685 9.07369 +131.0881 18.57509 +132.0585 37.24795 +133.0641 4.47269 +133.0869 1.7182 +133.1023 3.77123 +134.0762 1.23793 +135.0827 9.87291 +137.0629 1.80252 +140.0644 2.53574 +141.0717 47.04876 +142.0796 7.06465 +143.0868 13.3203 +144.0592 33.5696 +145.0672 65.73384 +145.1119 3.11377 +146.075 26.65282 +147.0813 81.3638 +151.0613 1.16485 +152.0631 15.06782 +153.0712 22.35122 +154.0788 9.32787 +155.086 13.94354 +156.0935 2.66284 +157.066 16.21655 +157.1149 1.22449 +158.0746 55.83527 +159.0827 44.9835 +160.0884 4.42258 +161.0987 8.83417 +163.0756 2.20457 +164.063 1.56422 +165.0728 38.28669 +166.0792 12.50153 +167.0868 16.38763 +168.0609 11.519 +168.1032 1.13113 +169.0674 31.32103 +169.1074 1.32714 +170.0757 12.37932 +171.0828 91.60455 +172.0918 5.15703 +173.0975 19.30832 +175.0851 1.22327 +176.0645 2.84981 +177.0729 5.53709 +178.0803 32.04204 +179.0882 46.13223 +180.0934 6.77747 +181.0668 46.87767 +181.1106 2.42209 +182.0746 26.38397 +183.0817 19.91934 +184.0901 8.9026 +185.0978 9.19101 +186.1015 1.79519 +187.0771 2.12636 +189.0743 15.38556 +190.0801 12.97813 +191.087 19.82158 +192.0942 11.44446 +193.1021 19.47941 +194.0754 27.27606 +194.1179 1.73042 +195.0833 53.83111 +196.0901 22.91336 +197.0974 18.2207 +198.0987 3.77857 +199.1181 2.02982 +201.0704 1.56666 +202.0793 14.83563 +203.0877 16.85201 +204.0962 9.73115 +205.0953 21.14139 +206.0751 12.89258 +206.1225 1.53122 +207.0824 50.84932 +208.0895 37.88342 +209.0979 28.76696 +210.1039 10.27252 +211.1105 8.96859 +212.1218 4.17695 +215.0872 20.15153 +216.0962 6.44751 +217.101 7.91275 +218.0789 9.1519 +219.0848 27.11719 +219.1291 2.00293 +220.0903 12.94146 +221.0979 44.14029 +222.1048 35.07271 +223.1133 15.51998 +224.1005 3.89222 +224.1305 1.02811 +225.107 4.49591 +227.0919 4.39936 +228.0927 5.37456 +229.1036 13.3203 +230.1095 2.91091 +231.0857 19.33276 +232.0908 15.14115 +233.0981 24.1354 +234.1042 17.81743 +235.1131 13.51583 +236.1158 2.86692 +237.1211 7.47403 +238.1014 3.34596 +239.0889 2.98179 +241.1057 2.02371 +242.1034 1.87828 +243.1135 2.77038 +244.0894 5.09715 +245.0985 13.94354 +246.1044 5.65563 +247.1113 14.53012 +248.1184 5.90126 +249.1295 9.85213 +251.1343 1.42002 +255.0956 2.16424 +257.0981 3.64781 +258.1044 1.25626 +259.1151 3.55249 +260.1165 1.8905 +261.107 3.68447 +262.1159 2.1508 +263.1385 3.62459 +265.1336 1.0644 +277.132 1.10424 + +# SampleName = Piperacetazine +# InChI = InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 +# InChIKey = BTFMCMVEUCGQDX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648000000382126 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.21074 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000001000011100110100100000010110011000101100000101110011011001001011100101101101011111111111111000000000000000000000000000 +70.0652 9.56551 +79.0553 1.41745 +81.0708 4.68457 +96.082 5.6269 +98.0971 2.151 +112.1129 7.29037 +124.1134 8.35346 +128.1073 2.48505 +142.1236 100 +170.1552 39.54407 +206.0968 2.04492 +211.0469 1.23237 +212.0542 3.88669 +222.0927 15.50615 +236.055 2.10924 +239.0783 5.93048 +240.084 1.45807 +241.0574 1.43438 +254.0644 13.83591 + +# SampleName = Ormetoprim +# InChI = InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18) +# InChIKey = KEEYRKYKLYARHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6681840000055672 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.15092 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110010011110001100010100010001111100111110011111111111000000000000000000000000000 +81.0444 11.74968 +123.0662 47.33929 +124.0739 2.19583 +187.096 1.01362 +214.1129 1.07109 +215.0947 2.07663 +217.106 2.01916 +229.1066 1.98042 +230.1131 4.98936 +231.1224 14.77224 +242.0921 1.16433 +243.1182 1.33504 +245.1041 2.50617 +259.1162 100 +260.1259 3.00213 +275.1472 4.5679 + +# SampleName = Morphine_3_Glucuronide +# InChI = InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30) +# InChIKey = WAEXKFONHRHFBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6625560000088626 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.17652 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001001100000010110010101001011110001000001110110101111001111010000011110011111101011111111111111000000000000000000000000000 +58.0641 4.54947 +73.0268 1.60274 +85.0275 1.20472 +121.0654 2.04262 +123.044 4.11948 +129.0701 1.01522 +131.0665 1.01142 +141.07 2.1347 +145.0665 7.52968 +147.0439 8.49315 +153.0713 6.5586 +155.0873 14.59665 +157.0654 9.01826 +158.077 1.2656 +159.0822 1.82877 +160.0606 2.57458 +161.0611 2.03805 +165.0703 17.70167 +166.0795 2.68798 +167.0858 1.4239 +168.058 1.18417 +169.0668 1.68874 +171.0466 2.45129 +171.0874 1.1309 +173.0625 14.80213 +173.0957 3.73364 +178.0817 2.53349 +179.0843 2.11187 +181.0671 14.99239 +181.1108 1.46423 +183.0805 19.82496 +184.0553 1.3242 +185.0605 20.66971 +186.0676 2.10654 +187.0756 3.37823 +191.0863 8.95738 +193.0694 8.41705 +193.1055 1.43151 +194.0741 1.24201 +198.0697 2.2618 +199.0759 7.06164 +201.0904 41.52968 +207.0857 1.69406 +209.0653 15.81431 +211.0761 20.85236 +213.0693 1.26865 +214.0791 1.086 +219.0818 5.29756 +221.0969 3.03044 +222.0608 1.25114 +225.0897 1.69635 +227.0745 9.94673 +229.0867 19.7032 +237.0926 4.12938 +239.1051 2.72374 +253.108 1.06925 +268.1304 5.63242 +286.1442 100 + +# SampleName = Oxaprozin +# InChI = InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) +# InChIKey = OFPXSFXSNFPTHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6606599999940954 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.11313 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000000000000000010000001010011000000010000011100001101101011000001000010100001111001010111101011111000000000000000000000000000 +73.0264 1.08439 +77.0385 19.8499 +91.053 5.811 +95.0498 4.35136 +98.9839 1.59749 +102.0476 2.27294 +103.0554 100 +104.0529 3.55185 +105.0335 1.6128 +115.0561 11.45045 +116.062 1.14688 +117.0696 3.29453 +128.0528 1.29928 +152.0613 1.12529 +165.071 4.25793 +176.0616 2.09833 +178.0769 2.11518 + +# SampleName = 19-NORTESTOSTERONE +# InChI = InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 +# InChIKey = NPAGDVCDWIYMMC-IZPLOLCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6639279999944847 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.20122 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101001010110101100111000000000000000000000000000 +55.018 1.87677 +55.0541 6.39417 +57.0338 1.29401 +65.0379 2.01477 +67.0538 18.12222 +69.0697 3.05747 +77.0391 12.26224 +79.0546 52.75192 +81.0705 51.67948 +83.0497 43.68677 +91.0548 52.40793 +93.0703 36.52367 +94.0422 1.60704 +95.0477 4.89073 +95.0862 15.31161 +97.0649 3.49049 +103.0548 2.64265 +105.0706 40.97531 +107.0491 17.45042 +107.0865 13.67463 +109.0652 100 +111.08 2.07204 +115.0543 4.68231 +116.0606 1.85229 +117.0705 16.81505 +119.0861 19.74302 +121.061 1.01416 +121.1018 4.75718 +123.0809 3.86483 +128.0628 8.71712 +129.0699 13.55322 +130.0779 4.94739 +131.0858 13.72926 +133.0601 1.44233 +133.1001 7.44233 +135.0811 6.3881 +135.1192 1.1467 +141.071 5.38851 +142.0784 5.75678 +143.0866 11.39417 +144.0932 1.61068 +145.1006 15.34399 +147.0751 1.45771 +147.1154 4.39498 +149.0965 3.17685 +153.0703 1.22703 +154.0767 1.55362 +155.087 6.02792 +156.0941 1.88547 +157.1014 5.81546 +159.1158 4.20478 +161.098 3.95386 +167.085 1.27337 +168.0943 1.79786 +169.1017 4.33023 +171.1174 2.52934 +175.1107 1.0945 +183.1179 2.14893 +185.1318 1.99676 +188.1199 1.19142 +197.133 1.11534 + +# SampleName = Oxytetracycline +# InChI = InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1 +# InChIKey = FYDOORKXBWEKQM-PXOLEDIWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6636520000142809 +# MSLevel = MS2 +# IonizedPrecursorMass = 461.15612 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000001000010000000000000000101000010010000000000001000001010100000001110010011010101010001000010110001000010001100010100100111111110111110101111111111000000000000000000000000000 +58.0656 3.90288 +70.0656 1.79259 +83.0121 2.60494 +86.0609 4.18107 +98.0609 27.20165 +109.0297 1.99259 +123.0069 1.70864 +125.0267 1.49712 +126.0562 7.43786 +128.0714 1.05597 +129.0714 1.18354 +135.0046 1.4428 +137.0223 2.63128 +145.0657 5.28395 +151.0011 1.61481 +152.0705 3.41975 +153.0195 3.37037 +154.0503 17.49794 +155.0463 1.70206 +172.061 3.3358 +173.0582 2.40165 +174.0698 3.07325 +175.078 2.05021 +178.9974 1.80658 +180.0673 5.29465 +181.0156 1.26337 +183.0811 1.02469 +185.0596 2.90617 +187.0747 4.39506 +195.0829 1.24444 +196.0629 1.3893 +198.0742 4.32099 +199.0753 1.51687 +201.0543 100 +207.0754 1.13251 +208.0606 7.85185 +211.073 7.34239 +212.0459 2.38765 +213.0544 23.75309 +214.0633 1.56132 +221.0594 1.06008 +223.0755 2.74486 +225.0553 1.58436 +226.0698 6.1037 +227.0677 2.71029 +229.0565 2.22387 +235.0746 3.15802 +237.0538 2.79753 +239.0683 16.64198 +240.0413 2.54733 +241.054 3.35638 +242.0561 3.68313 +249.0538 1.52263 +251.0675 3.90453 +252.0398 2.04198 +253.0499 3.00247 +254.0603 3.24938 +255.0609 3.51111 +257.0663 9.06996 +258.0521 6.58848 +259.061 2.05103 +261.0523 1.08148 +263.0714 8.31276 +265.0523 1.93251 +265.071 1.37531 +266.059 2.62881 +267.0659 14.1893 +268.0352 27.11934 +269.0788 3.10617 +270.0518 2.98848 +271.0586 1.17942 +273.0743 5.1358 +279.0641 12.70782 +281.0563 4.95062 +283.0585 87.48971 +285.0739 7.94403 +289.0511 3.07243 +291.0634 7.67407 +292.0392 1.27737 +293.0784 1.1177 +294.0529 3.4428 +295.0606 2.60741 +297.0975 6.70206 +301.0717 6.41152 +306.0548 1.02716 +307.0585 14.34568 +308.0805 1.17366 +309.0719 4.39424 +312.1212 5.87407 +317.0412 2.70123 +319.061 5.82058 +320.0275 2.38519 +321.0721 1.27901 +322.0462 14.25514 +325.0751 1.9465 +335.0538 12.63374 +337.0705 28.06584 +346.062 1.21646 +347.079 2.18189 +350.0423 64.20576 +353.0696 1.29053 +362.102 1.39918 +363.049 5.59753 +365.065 28.79835 +375.0696 1.907 +376.083 2.60988 +380.1227 1.02963 +381.0598 3.83951 +426.1144 2.2321 + +# SampleName = Oxaprozin +# InChI = InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) +# InChIKey = OFPXSFXSNFPTHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6606599999940954 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.11313 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000000000000000010000001010011000000010000011100001101101011000001000010100001111001010111101011111000000000000000000000000000 +103.0548 100 +104.0479 1.78592 +115.0526 1.95623 +117.0717 6.67364 +167.0903 1.01237 +206.0953 5.41579 +234.0904 4.73454 +276.101 1.50523 + +# SampleName = Norpropoxyphene +# InChI = InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3 +# InChIKey = IKACRWYHQXOSGM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648960000461557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.21212 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000101000100100000000000101110000011011011001000001001001100111111111111111111000000000000000000000000000 +91.0547 100 +128.0605 97.09544 +143.0831 22.47026 + +# SampleName = Oxaprozin +# InChI = InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) +# InChIKey = OFPXSFXSNFPTHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6606599999940954 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.11313 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000000000000000010000001010011000000010000011100001101101011000001000010100001111001010111101011111000000000000000000000000000 +234.088 1.10381 +276.1017 5.77966 +294.1104 100 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +70.797623 0.597929 +86.093674 1.01653 +86.094612 3.272887 +86.096321 100 +132.101822 5.451696 +163.608063 0.638081 +167.20401 0.667292 +220.751297 0.657472 +247.115829 0.632265 +285.918457 0.599648 +299.193665 1.396797 +299.211731 1.135157 +299.224945 1.371733 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.096527 100 +132.102493 59.271196 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.092667 0.595397 +86.096527 100 +86.098732 0.667565 +86.099892 0.675013 +132.102554 9.049826 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065186 100 +116.070473 20.026969 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.095276 0.444032 +86.096657 18.371285 +132.036499 0.424062 +132.080292 0.783635 +132.092651 0.491216 +132.093704 0.430704 +132.094925 0.605066 +132.096024 0.585625 +132.097214 0.690896 +132.098358 0.605625 +132.102478 100 +132.106308 0.519926 +132.107529 0.674185 +132.108643 0.599061 +132.109802 0.627204 +132.110947 0.547792 +132.112061 0.46252 +132.11322 0.417617 +132.114426 0.423005 +132.124054 0.67698 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005471999998007959 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07061 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.065201 60.279907 +116.070541 100 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +57.378933 0.483758 +74.764816 0.937424 +74.991417 8.772046 +79.957726 4.155784 +80.965469 0.589363 +85.029663 0.852619 +87.098167 0.538272 +95.952538 29.775764 +96.947563 0.868546 +96.960258 100 +96.969322 0.782683 +96.97403 1.07764 +109.188332 0.533997 +113.312195 0.574292 +119.034584 0.496055 +121.955574 1.005864 +128.931091 0.574592 +140.973404 0.472244 +145.051834 0.804518 +150.27623 0.507033 +155.289764 0.519775 +157.316162 0.504531 +163.062134 0.727775 +168.217194 0.49427 +172.022491 0.804412 +188.411697 0.622017 +195.035004 0.786971 +205.044373 4.42582 +227.021851 1.152561 +229.810699 0.521759 +253.995636 0.801404 +258.136841 0.473769 +259.013214 5.327892 +274.990662 4.125094 +290.984619 2.003497 +291.586212 1.151481 +299.059692 2.157115 +313.716827 0.488319 +334.501129 0.49347 +334.960602 0.607826 +368.488708 0.606136 +370.023529 0.485332 +378.304199 0.560378 +417.507416 0.498949 +446.092438 0.489288 +446.731262 0.602684 +447.053772 58.460868 +448.056122 5.564227 +470.933807 0.523296 +510.965576 0.538362 +513.994446 0.489472 +515.839539 0.578025 + +# SampleName = 3,4,5-TRIMETHOXYCINNAMIC ACID +# InChI = InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ +# InChIKey = YTFVRYKNXDADBI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.01045199999794022 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.09141 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000001001100000000000111011010011010100101101111000000000000000000000000000 +74.732635 0.185298 +83.685776 0.183507 +90.146294 0.187129 +90.965775 0.194179 +112.409271 0.257275 +114.161613 0.211645 +124.124084 0.185077 +125.292038 0.228487 +135.079498 0.316377 +151.074432 0.345141 +163.075134 3.334163 +165.091125 0.314125 +167.069489 0.572663 +170.099274 0.253006 +175.039993 0.361617 +179.07019 2.720199 +180.07843 0.651486 +184.922592 0.241131 +185.037338 0.211183 +193.086517 0.859983 +195.101822 3.876563 +197.08078 4.546648 +206.057419 1.628306 +207.065109 6.298956 +207.373795 0.207704 +208.072937 4.668838 +208.85347 0.216561 +209.08075 0.789526 +212.776245 0.214776 +220.721634 0.485304 +220.836685 0.379196 +220.936829 0.688875 +221.080826 100 +221.228668 0.330698 +221.439789 0.368647 +224.067474 12.861678 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +74.005997 2.621642 +74.810661 2.195935 +84.044327 100 +84.080734 22.197272 +85.084015 8.187303 +102.05481 11.615137 +130.049774 5.051952 +130.085953 3.84773 +131.089294 1.519704 +148.042572 3.320005 +193.091843 1.553034 +299.227417 1.720755 +299.238953 5.214988 +299.247162 4.301802 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +447.05423 100 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 4838.455227999986 +# MSLevel = MS2 +# IonizedPrecursorMass = 357 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +95.772087 0.335511 +99.067184 0.373938 +104.531227 0.300063 +107.551605 0.331523 +109.711784 0.675927 +117.250641 0.31182 +117.787766 0.339072 +120.290512 0.406083 +120.788193 0.313413 +124.340599 0.332147 +128.18074 0.312657 +136.061493 0.768884 +137.067719 2.447985 +140.734451 0.330245 +140.794342 0.359447 +145.134552 0.339782 +147.893433 0.333718 +148.06131 0.484912 +156.270004 0.361162 +157.109604 0.381302 +158.029602 0.404197 +166.988525 0.328434 +168.173615 0.318906 +180.723663 0.321589 +182.274048 0.339888 +183.533279 0.356005 +188.078384 0.837177 +188.100479 0.555332 +195.671646 0.320205 +198.919617 0.308249 +199.28096 0.305413 +199.683609 0.330488 +202.237259 0.329123 +202.983276 0.317546 +206.154221 0.4221 +207.139862 3.614602 +215.354706 0.355206 +225.102249 0.352465 +225.150238 100 +225.198914 0.50963 +225.297104 0.500976 +228.388809 0.317938 +231.886871 0.343161 +246.773865 0.308071 +248.146225 0.446762 +259.789062 0.337957 +275.073578 0.353075 +286.805206 0.308145 +291.568542 0.708492 +291.578094 0.909143 +291.5914 0.730931 +291.6008 0.713336 +295.999664 0.383932 +299.078918 0.384168 +299.105927 0.704232 +299.119659 4.23699 +299.131165 0.801135 +299.160645 0.481354 +318.802307 0.322729 +323.800598 0.330318 +341.407104 0.300374 +350.934296 0.322116 +353.256622 0.317443 +353.509796 0.33933 +356.28479 11.580227 +356.384766 0.380308 +357.146729 3.510573 +357.192566 21.415401 +357.222809 0.38234 +357.239471 2.009845 +357.260376 7.011525 +357.27301 1.767476 +357.287598 5.035417 +357.311462 0.749812 +366.171295 0.396227 +372.502747 0.346858 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10191 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +50.90493 0.625614 +73.02523 0.616334 +83.963463 0.676407 +86.093681 1.185511 +86.094757 2.822067 +86.096359 100 +89.479019 0.629641 +99.803284 0.663357 +109.241287 0.644343 +121.089745 0.614654 +173.846725 0.664545 +251.993332 0.619018 +291.574127 0.671012 +299.217102 1.3967 +299.225861 2.693179 + +# SampleName = Indole-3-acetyl-L-valine +# InChI = InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +# InChIKey = AZEGJHGXTSUPPG-AWEZNQCLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0015640000583516667 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.13902 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000011001000010000001110011000010011000011100001010111011000011000010100101010111100111111111111000000000000000000000000000 +80.788139 0.177734 +86.405128 0.210806 +102.158928 0.193231 +103.424904 0.175012 +109.875748 0.199947 +113.947708 0.171927 +118.086395 5.915514 +125.553528 0.189533 +130.065399 5.299957 +130.685287 0.176966 +136.001526 0.238285 +156.195862 0.171536 +158.05986 0.342569 +165.542526 0.177338 +173.240051 0.163757 +179.748077 0.178911 +191.610641 0.183391 +198.442795 0.200067 +200.368088 0.182576 +217.06369 0.246416 +228.745117 0.478146 +229.134354 100 +229.28624 0.372701 +229.524338 0.411054 +243.631332 0.178464 +245.061142 0.212726 +247.076248 3.011086 +257.129303 24.966481 +257.184967 0.204715 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6685040000036224 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07267 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +96.0557 4.59813 +108.0553 18.36315 +109.0472 1.42911 +110.0707 17.67156 +111.0652 1.44459 +113.0325 1.61175 +122.0582 7.21228 +135.0659 21.15621 +136.0598 1.17864 +137.0809 22.76368 +138.0651 42.53672 +139.0673 2.24192 +163.0598 39.91989 +164.0608 3.27637 +181.0709 100 +182.0728 7.13218 + +# SampleName = Spectinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3 +# InChIKey = UNFWWIHTNXNPBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6628920000366634 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.16629 +# NumPeaks = 126 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +55.0548 1.02422 +56.0501 1.35727 +57.0341 3.109 +58.0656 1.75606 +60.0447 1.09602 +67.0534 1.02076 +68.0495 2.9109 +69.0337 10.18166 +70.0655 14.65398 +71.0491 16.50519 +72.0449 35.74394 +73.0525 6.65311 +74.0605 24.81834 +80.05 1.12716 +81.0343 10.77855 +82.0658 12.59516 +83.0503 6.26211 +84.0445 7.51038 +84.0825 2.92993 +85.03 10.0692 +85.0749 7.29844 +86.0611 19.69723 +87.0075 1.46799 +87.0457 1.24827 +87.0923 1.30882 +88.0766 3.48702 +94.0658 31.42734 +95.051 1.52855 +96.0444 4.89187 +96.0821 5.22924 +97.041 2.70329 +97.0595 2.81574 +98.0605 100 +99.0453 54.86159 +99.0795 1.58391 +100.0377 14.1955 +100.0765 33.51211 +101.0566 2.10813 +102.0555 11.98097 +109.0293 11.20242 +110.0605 12.24913 +111.0568 6.45242 +112.0363 11.06401 +112.0768 46.7128 +112.1127 1.0199 +113.0291 1.38668 +113.0592 1.10986 +114.0553 17.4481 +114.096 2.37197 +115.0614 1.86332 +116.0707 37.11073 +122.0602 51.66955 +123.0785 5.88149 +124.0763 10.61419 +125.0251 1.23183 +125.0613 1.09948 +125.1065 3.09602 +126.0549 3.07439 +126.0935 1.19118 +127.0399 7.86073 +128.0685 8.39706 +129.055 17.11073 +130.0484 1.33564 +130.0864 2.98183 +132.0655 1.58045 +135.092 10.44118 +136.0764 1.31228 +138.0567 9.36851 +138.0955 1.00173 +139.0621 5.11851 +140.0707 77.5346 +141.0604 3.61592 +142.0859 7.43858 +144.0854 1.19896 +145.0493 3.10035 +152.0748 3.44291 +153.1025 11.47059 +154.0853 6.40225 +156.0658 8.32007 +157.0683 1.89446 +158.0812 20.891 +160.0948 1.12716 +168.0713 2.24654 +170.082 6.54931 +171.0642 1.07958 +171.1123 2.19291 +172.0964 5.04412 +176.0894 1.22405 +178.0694 1.2673 +180.0941 1.72059 +182.0805 6.51125 +184.0793 2.42561 +186.0814 1.60467 +187.1058 1.50173 +189.1231 24.1609 +196.0882 2.79412 +198.0854 1.92734 +199.1076 1.99827 +200.0918 9.9827 +205.1183 1.6981 +207.1335 5.09429 +212.0933 1.49567 +214.1001 1.77163 +217.1167 1.3045 +224.0888 1.38927 +227.1161 2.32007 +228.0865 4.97751 +233.1172 1.05277 +238.1136 1.98616 +240.0868 1.4282 +242.0987 2.39446 +243.1322 7.44118 +244.1148 1.37197 +245.1109 2.45502 +247.128 1.75519 +256.1172 1.4481 +258.0973 3.07526 +266.1018 1.89879 +284.1106 7.33478 +287.1575 1.27595 +289.1432 1.36592 +291.1141 1.5545 +302.1223 7.43512 +305.1697 3.01817 +315.1533 3.18339 +333.1642 46.61765 + +# SampleName = 5-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)DECAN-3-ONE +# InChI = InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 +# InChIKey = NLDDIKRKFXEWBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646880000289457 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.19105 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000011101000000000010001000111110100000001111011000000110011011011010110101101111000000000000000000000000000 +99.0801 2.90581 +137.0603 48.08602 +141.127 8.06022 +145.065 1.82452 +158.9648 2.4572 +163.0757 10.42581 +177.0909 100 +179.0698 14.52903 +195.1013 1.03527 +259.1709 9.52688 +277.1786 35.56129 +295.1859 1.01118 + +# SampleName = Oxaprozin +# InChI = InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) +# InChIKey = OFPXSFXSNFPTHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6606599999940954 +# MSLevel = MS2 +# IonizedPrecursorMass = 294.11313 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010010000000000000000010000001010011000000010000011100001101101011000001000010100001111001010111101011111000000000000000000000000000 +103.0546 26.95581 +117.0692 2.6784 +206.0968 18.50245 +234.0901 46.24386 +276.0995 100 +294.1121 22.83142 + +# SampleName = Rolitetracycline +# InChI = InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1 +# InChIKey = YHDPWEWZPGTMMU-UKTGLLKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6689839998443858 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.23471 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000010100000000000000101000010010000000000001000001011110000110110011111011101110001001011110011100110001111010100111111111111111111111111111111000000000000000000000000000 +84.081 100 +410.1225 7.91785 +428.1322 12.356 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600280000270686 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09200 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +51.0234 12.00718 +65.0379 20.8648 +66.0454 4.34668 +75.0232 1.4054 +77.0387 100 +78.0455 4.52417 +91.0544 22.71526 +94.0419 7.59819 +95.0494 24.56571 +102.0461 3.59328 +103.0541 3.79343 +118.0642 1.85631 +119.0491 1.07647 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6643119999125702 +# MSLevel = MS2 +# IonizedPrecursorMass = 582.27361 +# NumPeaks = 90 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +60.054 2.70568 +70.0636 1.52027 +72.0455 1.54776 +74.0603 7.80754 +82.0608 1.23546 +84.0478 1.63483 +85.0266 3.12513 +86.0626 9.91893 +97.0442 2.58583 +98.0609 10.79662 +99.0546 1.62742 +104.0637 1.19069 +108.0472 1.98696 +109.0302 2.87064 +110.0587 8.2975 +114.0549 2.92281 +116.0742 1.55763 +126.0571 5.01234 +127.0538 2.61086 +127.0703 1.02855 +128.0764 4.51181 +139.0625 1.54776 +140.069 2.69087 +142.0866 3.81036 +144.065 4.7515 +145.0499 1.18576 +150.0686 1.15333 +151.0514 3.45224 +152.0676 1.23546 +156.069 1.54776 +158.081 9.69686 +161.0887 1.94184 +167.0977 1.56997 +168.0759 5.14981 +169.0688 2.37117 +170.0837 1.18576 +176.0919 39.47832 +179.1007 4.70568 +185.1026 3.38209 +186.0856 20.80367 +187.0722 2.26401 +188.1023 1.91963 +192.0759 1.53014 +199.0783 3.14522 +200.0915 5.46704 +203.1115 10.84244 +204.0984 21.39232 +216.0935 1.55763 +217.0947 25.02996 +218.103 5.39655 +221.1232 45.71731 +228.103 1.9221 +229.0912 5.60804 +230.1115 1.50758 +236.09 1.15333 +240.0792 1.50511 +244.1059 1.52027 +245.121 2.92563 +246.1184 82.97497 +249.1167 1.64751 +256.1097 1.01586 +258.0944 2.61332 +261.1234 1.18576 +263.1455 100 +270.115 3.03772 +271.1016 1.52027 +274.1202 2.27635 +284.1052 1.24075 +286.1126 1.18576 +287.1541 6.454 +288.1267 9.83081 +301.16 2.29397 +302.1228 4.84667 +303.136 4.57173 +304.1241 2.21643 +305.1506 2.22171 +320.141 3.16003 +321.142 1.18576 +328.1302 1.23546 +330.1206 4.51886 +346.1427 1.51498 +347.1533 4.85372 +348.1428 4.54001 +363.1592 1.89954 +365.1628 14.88192 +390.1663 15.13923 +407.1913 16.91223 +523.2291 1.1632 +540.2383 5.23088 +582.2707 4.00775 + +# SampleName = Vecuronium +# InChI = InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 +# InChIKey = BGSZAXLLHYERSY-XQIGCQGXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.43183 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000010001000000001000000000110000001011010110001001001100110101111001111001100111011110111111011111111110111000000000000000000000000000 +69.0687 1.94888 +79.0542 1.05799 +81.0699 3.38652 +84.0811 15.77801 +86.0967 8.50746 +91.0559 2.24052 +93.0702 3.46886 +95.0867 3.076 +98.0973 22.6797 +100.1125 100 +105.0705 5.7111 +107.0862 5.95471 +109.1015 2.05867 +110.0967 1.38926 +117.0711 1.5953 +119.0858 3.5718 +121.1029 3.19437 +122.0977 1.0561 +124.1129 10.16469 +131.0867 2.85984 +133.1022 3.74164 +135.1171 2.61966 +138.1291 1.5157 +140.1074 9.5145 +143.0852 2.21307 +145.1023 4.53766 +147.1182 6.46252 +149.1335 4.05044 +157.1031 2.85812 +159.1174 4.95797 +161.1329 5.15354 +171.1178 2.41208 +173.1339 2.50472 +174.1289 3.29731 +175.1413 1.29628 +176.1437 3.20638 +177.1496 1.2129 +182.1182 5.97701 +185.1339 1.55567 +188.1445 1.30691 +190.1611 6.64093 +197.1335 1.56047 +199.15 2.17361 +201.1649 1.01046 +211.1483 1.26969 +213.1642 3.16692 +215.1808 1.09933 +253.196 2.4361 +255.2106 2.50129 +338.2854 27.00292 +356.2966 63.92177 +398.3066 8.12318 +416.3162 3.42426 +497.4118 1.04752 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 +# InChIKey = IPVQLZZIHOAWMC-QXKUPLGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6618759999810209 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.23906 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +72.0802 1.29435 +98.0967 4.29505 +170.1177 16.14846 +172.1332 100 +295.2007 15.81699 +369.2385 25.42017 + +# SampleName = Poldine +# InChI = InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 +# InChIKey = CQRKVVAGMJJJSR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.2138879092731258 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.19921 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000001000001011000000010110000101011000100000001101100110100111011011000000011100001111111011111111111111000000000000000000000000000 +341.1933 100 + +# SampleName = Perindopril +# InChI = InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 +# InChIKey = IPVQLZZIHOAWMC-QXKUPLGCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6618759999810209 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.23906 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000100010100001110011000010011001111101101100111001011010000111111100011111101111111110111000000000000000000000000000 +55.0545 1.69496 +56.0498 7.53957 +69.0696 2.16115 +72.081 12.48921 +73.0648 4.73813 +74.0238 2.44892 +81.0704 1.8259 +98.0969 100 +124.1127 6.30935 +144.107 1.78561 +170.1177 4.68417 +172.1341 12.68345 + +# SampleName = Poldine +# InChI = InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 +# InChIKey = CQRKVVAGMJJJSR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.2138879092731258 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.19921 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000001000001011000000010110000101011000100000001101100110100111011011000000011100001111111011111111111111000000000000000000000000000 +58.0656 5.97427 +59.0681 1.06971 +67.0545 1.45477 +85.0653 3.761 +86.0691 1.35851 +105.0343 4.83402 +106.0382 2.53527 +112.1126 3.4166 +113.1173 2.12531 +130.1232 100 +131.1266 53.70124 +168.0901 1.01909 +183.081 2.1029 +184.0846 3.29793 +341.1943 8.77178 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6616439999902468 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.19205 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +121.0674 8.49715 +241.1346 31.67529 +286.1918 100 + +# SampleName = Poldine +# InChI = InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 +# InChIKey = CQRKVVAGMJJJSR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.2138879092731258 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.19921 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000001000001011000000010110000101011000100000001101100110100111011011000000011100001111111011111111111111000000000000000000000000000 +130.1227 19.59938 +131.126 10.58535 +341.1936 100 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 +# InChIKey = QEVHRUUCFGRFIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6631400000287613 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28132 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +131.0734 1.23272 +139.0755 1.8689 +144.0817 1.08384 +148.0763 1.98628 +152.0464 1.80793 +159.0679 1.96951 +160.0755 3.35671 +162.0923 2.01829 +167.0697 3.35976 +174.092 61.12805 +176.1058 1.72713 +186.091 1.78862 +188.1066 2.82114 +192.102 8.49085 +195.0654 100 +196.0705 3.02642 +197.0764 2.2312 +200.1068 3.08283 +204.1023 3.10823 +214.1062 1.28404 +215.1193 1.93598 +224.1274 5.46748 +227.1184 5.10163 +228.1205 3.66108 +229.1261 1.85976 +236.1277 15.03049 +238.1219 2.02134 +250.1194 1.30081 +251.1192 1.39329 +252.1242 2.26169 +253.1296 1.77185 +264.1212 1.16972 +265.1313 3.89075 +266.1372 3.30183 +267.1387 2.53811 +276.1359 2.01067 +288.1384 1.72358 +290.1313 1.75152 +304.1333 2.59248 +305.1654 1.15295 +322.1454 1.61687 +333.1567 2.07927 +336.1623 4.80539 +337.1871 1.01372 +348.1545 2.98171 +350.1563 1.16565 +363.1696 5.80793 +364.1734 7.29167 +365.1831 25.2998 +366.1824 1.58791 +367.1902 1.0437 +368.1753 3.22256 +380.1881 1.06047 +382.1789 1.57622 +394.1902 1.10417 +395.1962 19.07012 +396.2005 31.62602 +397.2057 63.41463 +434.1763 1.23374 +436.1968 1.02744 +448.1994 13.89228 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6616439999902468 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.19205 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +91.0546 1.44651 +121.0645 100 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6598479999411211 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.16729 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +384.1652 100 + +# SampleName = Prednisone +# InChI = InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3 +# InChIKey = XOFYZVNMUHMLCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600680000588 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.18596 +# NumPeaks = 174 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.0171 1.36619 +55.0551 3.51079 +57.0336 1.55612 +65.0385 1.28561 +67.0544 10.70504 +69.0338 6.15899 +69.0708 2.82734 +71.0503 1.31871 +77.039 5.26978 +79.055 14.56835 +81.0305 1.35827 +81.0704 14.82014 +83.0499 2.08849 +91.0552 27.76259 +93.0703 20.63309 +95.0487 11.5036 +95.0864 19.02158 +97.0655 3.09209 +99.0481 1.44532 +103.0544 3.27482 +105.0712 21.53957 +107.0471 3.93957 +107.0869 17.18705 +109.0649 11.02158 +109.1057 1.08129 +111.043 1.77626 +111.081 3.5223 +115.0554 6.78417 +116.0616 1.58129 +117.0714 11.56835 +119.0859 23.18705 +121.0658 44.51079 +123.0792 3.63741 +125.0598 1.12878 +127.0592 1.07122 +128.0624 7.76978 +129.0703 8.18705 +130.0802 1.91223 +131.0422 1.16547 +131.0871 17.93525 +132.0566 8.61151 +133.0681 6.03022 +133.1013 2.69496 +134.0717 1.14317 +135.0818 14.51799 +137.064 2.32662 +139.0764 1.16763 +141.0707 14.41727 +142.0802 2.98058 +143.0861 6.90216 +144.0586 9.94245 +145.0656 29.39568 +145.1059 2.41295 +146.0735 15.1295 +147.0815 100 +149.0854 1.84245 +152.0619 2.43741 +153.0729 6.59856 +154.0801 3.64604 +155.0863 7.57554 +156.0914 1.0518 +157.0662 7.41007 +157.1043 1.42446 +158.0734 25.97122 +159.0816 52.28777 +160.0899 4.7295 +161.0973 13.51799 +163.0733 4.06978 +165.0715 9.02878 +166.0786 4.68417 +167.0852 7.78417 +168.0631 2.63885 +169.0745 15.83453 +170.0732 5.58129 +171.0816 86.54676 +172.0886 4.89928 +173.0965 29.53957 +175.0953 1.44245 +178.0782 7.20144 +179.0869 24.35252 +180.0952 2.71727 +181.0716 16.79856 +181.1096 3.46403 +182.0736 14.91367 +183.0831 17.60432 +184.091 8.38849 +185.0968 12.89928 +186.1022 3.56547 +187.0857 7.68345 +187.1115 3.45899 +189.0845 6.34964 +190.0808 3.35252 +191.0865 8.39568 +192.0925 5.40144 +193.1022 10.35971 +194.0772 10.01439 +194.1111 2.55468 +195.0831 25.67626 +195.1329 1.06906 +196.0893 16.33813 +197.0967 21.98561 +198.1058 3.03381 +199.1125 6.61655 +202.0775 4.06763 +203.0879 5.70719 +204.0934 6.07266 +205.0969 6.47194 +206.0903 3.88129 +206.1214 1.27194 +207.0857 18.39568 +208.0885 26.79856 +209.0967 25.2518 +210.1032 14.07194 +211.1106 14.82734 +212.1192 9.56115 +213.131 3.11655 +215.0938 4.56763 +216.0962 3.15324 +217.103 4.82302 +218.0883 5.55324 +219.0941 13.73381 +220.0905 10.41727 +221.0971 24.86331 +222.1039 49.63309 +223.1123 18.97122 +224.1087 8.27338 +225.1225 7.99281 +226.1287 2.43813 +227.098 1.40791 +227.1382 4.9964 +228.0946 1.95612 +229.1011 6.1295 +230.1077 2.75252 +231.0945 6.84029 +231.1178 3.40647 +232.0916 6.58201 +233.0962 15.71942 +234.1033 14.79137 +235.1112 16.10072 +236.1198 6.32374 +237.1267 15.46043 +238.1193 8.64029 +239.0925 1.30791 +239.1391 6.58345 +240.1166 1.07626 +242.1115 1.25252 +243.1129 2.45899 +244.1099 2.12158 +245.0987 9.17986 +246.103 6.4446 +247.112 17.41727 +248.1201 12.36691 +249.1274 21.30935 +250.1257 3.20072 +251.139 4.12806 +252.131 1.5777 +253.1206 1.42518 +255.1384 1.58777 +257.0938 2.66475 +258.1041 1.46547 +259.1126 3.34604 +260.1216 3.13813 +261.1276 4.88993 +262.127 5.15755 +263.1413 7.00072 +264.1418 2.5518 +265.1565 4.9705 +271.1155 1.54388 +272.1234 3.05468 +275.0993 1.08633 +275.1201 1.48633 +275.1468 1.06403 +277.1379 2.3036 +292.1402 1.30072 + +# SampleName = Prazosin +# InChI = InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) +# InChIKey = IENZQIKPVFGBNW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6598479999411211 +# MSLevel = MS2 +# IonizedPrecursorMass = 384.16729 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000000001000010000000001001011110010110001111011110110001100011110001111110011111010101011010111111111111111111111111000000000000000000000000000 +95.0132 22.41811 +120.0454 3.46724 +138.055 30.19268 +164.0703 12.98651 +203.0932 2.61753 +204.076 1.73892 +205.0779 1.70906 +220.0952 2.50578 +221.1039 5.39403 +222.0871 2.10405 +231.0863 12.39884 +232.0945 11.30058 +233.1021 3.55106 +245.1021 3.6474 +247.1172 100 +248.1028 1.2736 +257.1025 1.36416 +273.1312 3.30539 +274.1272 2.19653 +288.1427 5.78324 +300.1039 1.06069 +315.1068 3.18401 +316.1394 5.24759 +322.1261 1.13969 +325.0926 1.51927 +338.16 1.15318 +340.137 2.91233 +341.1231 10.28902 +350.1238 6.16956 +351.1324 1.71484 +366.1559 22.67823 +368.1362 17.70713 +369.1426 5.68015 +384.1658 85.0289 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6616439999902468 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.19205 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +77.0387 5.69666 +78.0465 3.00875 +91.0549 8.05699 +95.0496 2.43437 +106.0417 1.814 +121.0651 100 + +# SampleName = Strychnine_N_Oxide +# InChI = InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1 +# InChIKey = ADTDBAKUQAKBGZ-VXJIXCKJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6614359999730368 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.17098 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000100000100000010001000000000000000000010000001000001001000010001100010010110010010101111111001000111100001111110100111001001111000111111101011111111011111000000000000000000000000000 +334.1676 7.35336 +351.1682 100 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6643119999125702 +# MSLevel = MS2 +# IonizedPrecursorMass = 582.27361 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +60.0562 1.79705 +86.06 1.46937 +158.0803 1.6524 +168.0742 1.13948 +176.0927 12.87085 +186.0866 5.43838 +200.0905 1.31365 +203.1131 2.64945 +204.0956 1.98524 +217.0927 5.58007 +218.0979 1.52841 +221.1241 12.85609 +228.1066 1.13284 +246.1193 19.79336 +263.1458 72.73063 +276.1088 1.11292 +284.114 1.56531 +287.1498 1.51661 +288.126 2.89446 +291.1399 1.56679 +302.1188 3.86421 +320.1351 5.24133 +330.1295 2.93653 +348.1291 1.2214 +363.1638 1.45904 +365.1711 5.19705 +390.1636 13.04059 +407.189 22.2583 +505.2155 2.74539 +522.2502 1.55129 +540.2534 20.34686 +564.2584 2.86494 +565.2499 8.73801 +582.272 100 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 +# InChIKey = QEVHRUUCFGRFIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6631400000287613 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28132 +# NumPeaks = 116 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +79.0542 1.63659 +91.0529 1.14573 +97.0655 2.18902 +109.064 1.60793 +111.0453 1.80488 +117.0641 1.14573 +118.0632 1.2311 +120.0816 1.4689 +122.0378 2.00976 +124.0527 2.43902 +130.0657 1.44939 +131.0723 4.17012 +132.0814 2.29024 +139.0752 4.89695 +143.0722 4.17134 +144.0791 3.16585 +145.0576 1.01646 +147.0748 1.55488 +148.0767 3.20915 +149.0642 1.06829 +152.0467 7.44512 +158.063 1.08537 +159.0687 11.2561 +160.077 4.96707 +161.0844 2.3872 +162.0919 1.47561 +167.0694 10.59146 +169.0834 1.03659 +172.0788 2.15244 +173.0828 1.89024 +174.0917 76.28049 +175.0813 1.37256 +176.1059 1.41037 +184.072 1.36159 +185.0824 2.73049 +186.0905 3.67927 +187.0969 1.88659 +188.1052 3.68049 +192.1004 6.32317 +195.0651 100 +196.0683 4.30976 +197.0739 2.17683 +198.0924 1.47012 +199.0945 2.09146 +200.1053 4.14695 +204.1013 3.35915 +210.0919 1.63659 +212.1024 1.89878 +213.1059 1.40854 +214.1117 1.71768 +215.116 1.6372 +223.0939 1.49573 +224.1121 3.74268 +226.1118 1.25549 +227.1166 11.2561 +228.1207 7.23171 +229.123 3.90366 +235.1007 1.19207 +236.1234 7.76829 +237.1075 2.10244 +238.1177 2.79695 +239.1241 1.00549 +247.1011 1.25549 +248.1045 1.9811 +250.1094 2.7628 +251.1183 5.25244 +252.1207 4.79695 +253.1276 4.12378 +254.1325 1.36829 +260.1067 1.59878 +261.1122 1.27927 +262.1208 2.43293 +263.1199 1.27134 +264.1248 3.47927 +265.1308 6.93902 +266.1356 7.12195 +267.1398 3.22439 +273.1139 1.07744 +274.1177 2.34268 +275.1204 1.73049 +276.1322 4.65976 +277.132 2.06524 +278.1391 1.19817 +288.1323 1.93171 +289.1286 4.25122 +290.1333 3.86829 +291.1434 3.92866 +292.1427 1.35793 +303.1414 1.05854 +304.1428 2.02927 +305.1544 2.84695 +306.1576 2.83902 +307.1165 1.24817 +308.1525 1.03232 +321.1449 1.16585 +322.1501 1.59451 +333.1577 2.72012 +336.1632 2.44451 +337.1769 1.11646 +348.1489 2.94329 +349.1548 3.95915 +350.1576 4.48232 +363.1704 9.06098 +364.1762 10.87195 +365.1789 22.42683 +366.1912 2.14695 +367.1901 1.69451 +380.1768 1.47439 +381.1803 2.30854 +382.1871 1.88598 +393.1868 1.97744 +394.1817 2.60488 +395.1942 13.2378 +396.2004 14.56707 +397.2043 21.69512 +448.1972 1.11646 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6643119999125702 +# MSLevel = MS2 +# IonizedPrecursorMass = 582.27361 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +582.2733 100 + +# SampleName = Ketorolac +# InChI = InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) +# InChIKey = OZWKMVRBQXNZKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6607239999993908 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.09748 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000010100001100011100110001000001100000100111011010000000111100001011101011111111011111000000000000000000000000000 +77.0386 2.83241 +95.05 1.28886 +105.0335 100 +106.0657 2.7409 +178.0498 4.11797 +210.0916 1.38258 +256.0952 6.90187 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6681960000491927 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.17926 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +308.1248 8.00651 +455.1768 100 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2 +# InChIKey = DQCKKXVULJGBQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6657839999775206 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17065 +# NumPeaks = 130 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +55.0543 43.31941 +69.0331 1.03018 +79.0536 1.17642 +80.0508 2.17781 +81.0692 1.14438 +82.0654 2.31058 +91.0567 1.20799 +94.0644 1.2623 +103.0538 1.1091 +106.0658 1.62767 +115.057 1.57892 +117.0666 1.24188 +118.0649 3.78598 +119.0663 1.99675 +121.0646 1.46379 +123.0463 1.37651 +128.061 1.76927 +129.0689 2.49489 +130.0659 1.14949 +131.0806 2.1467 +132.0793 1.42711 +134.057 1.14856 +134.0979 2.17874 +137.0617 1.78505 +141.0702 2.47679 +143.067 1.8338 +143.0828 1.10539 +144.0688 1.04225 +145.0656 3.28087 +146.0605 5.07892 +147.0633 11.38347 +148.0758 6.70381 +149.0586 1.35701 +152.0657 1.82869 +153.0712 7.89694 +154.0739 1.37512 +155.0831 3.31244 +156.079 1.41411 +157.0658 6.23955 +158.0857 2.45543 +159.0883 1.23909 +160.0747 5.7753 +161.0607 21.94522 +162.0597 1.08774 +165.0732 4.59331 +166.0755 2.26137 +167.0855 6.99164 +168.0797 3.32126 +169.0686 4.30966 +170.0764 2.21634 +171.0803 4.56035 +172.1101 2.76509 +173.0624 13.93222 +174.0573 4.04921 +175.0724 2.43175 +177.0728 1.19591 +178.0773 1.48097 +179.0878 4.28227 +180.0817 2.052 +181.0687 16.12349 +182.092 6.41597 +183.0791 7.71588 +184.0739 10.11606 +185.066 15.82637 +186.0824 2.45172 +187.075 4.34633 +188.0854 1.35376 +191.0849 1.63556 +193.0811 2.59749 +194.0889 3.85794 +195.0815 6.54132 +196.0841 6.2442 +197.07 8.26834 +198.0844 9.81894 +199.0765 15.84494 +200.0945 10.35747 +200.1102 5.52925 +201.0959 4.65181 +202.1034 3.01393 +203.0789 1.10817 +206.0992 1.45915 +207.0834 4.55525 +208.0862 3.40529 +209.0836 5.95172 +210.0898 14.08078 +211.0767 22.40483 +212.072 100 +213.0819 24.27112 +214.0886 6.0585 +215.0772 3.58032 +219.079 1.20241 +220.0887 1.59796 +221.0859 1.96286 +222.0923 3.78273 +223.0779 3.56871 +224.0942 7.27484 +225.086 7.04271 +226.0866 27.26091 +227.0829 12.18199 +228.1024 48.23584 +232.088 1.08217 +234.0923 2.88115 +235.0841 3.09796 +236.1034 4.33148 +237.0882 2.85283 +238.1141 9.47539 +239.1111 9.08078 +240.1035 11.97772 +241.0986 6.57382 +242.1093 7.44661 +249.0999 1.05942 +250.0984 2.62999 +251.0933 2.09378 +252.105 15.25534 +253.0998 4.69824 +254.1139 10.56639 +255.0981 2.49211 +264.1179 3.35655 +265.1075 1.25673 +266.1206 5.28784 +267.1262 77.90158 +268.1157 6.45311 +269.1081 2.17642 +270.113 37.00093 +278.1195 1.10446 +280.1353 2.06546 +282.1462 20.87279 +296.1598 2.29434 +306.1476 1.19824 +324.1602 17.5766 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6601480000085758 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.23833 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +358.2319 100 + +# SampleName = Remifentanil +# InChI = InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3 +# InChIKey = ZTVQQQVZCWLTDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.662004000048455 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.20776 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000010000110000011010110100000001011101011100111001011001101111011101111111001111111111111000000000000000000000000000 +53.0397 19.66551 +55.0544 2.8472 +57.034 3.68477 +59.0494 19.87958 +67.0531 1.11212 +71.0495 4.35108 +77.0394 1.81884 +81.0342 100 +82.0287 1.20953 +83.0498 3.89617 +84.045 47.81911 +85.0659 9.08483 +87.0445 2.83382 +94.0658 7.43645 +96.0817 2.59112 +100.0759 1.01124 +104.0509 1.06262 +106.0656 2.08001 +110.0603 1.23976 +113.06 83.38239 +114.0563 1.00375 +116.0714 18.57372 +117.0584 2.74284 +118.066 9.10891 +122.0595 1.09286 +126.0909 1.21193 +130.0658 4.54375 +131.074 8.32754 +132.0814 5.50442 +136.076 3.2593 +142.0852 1.20257 +143.0751 1.93497 +144.0812 1.07814 +146.097 21.76345 +154.087 2.92481 +156.0974 1.15226 +158.097 5.90581 +168.1019 1.51565 +187.1218 1.35938 +202.1242 2.59861 + +# SampleName = Spectinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3 +# InChIKey = UNFWWIHTNXNPBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6628920000366634 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.16629 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +98.0602 2.61664 +100.0758 1.43355 +116.0708 2.38801 +122.0601 1.42844 +140.0703 4.08178 +153.1014 1.10688 +158.0809 2.22119 +189.1232 3.88941 +284.1116 1.89963 +302.1224 3.0553 +305.1698 1.07342 +315.154 1.64173 +333.1614 100 + +# SampleName = Sufentanil +# InChI = InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3 +# InChIKey = GGCSSNBKKAUURC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648000000382126 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.21074 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000001000000001000011010110100011011010100000001111101101101110011011001101011000101101111001111111111111000000000000000000000000000 +67.0537 5.93189 +69.0698 4.53746 +77.0388 4.16471 +79.055 1.13498 +81.0692 1.91207 +94.0654 4.35232 +95.0506 1.60433 +96.0813 4.09659 +97.0115 1.67121 +99.0811 4.97895 +108.0812 5.57833 +109.0886 1.23344 +110.0967 3.75542 +111.0268 100 +126.0917 14.03096 +132.0812 14.01858 +140.0525 1.57895 +140.1073 13.95046 +150.0916 1.78824 +152.0524 1.89474 +160.1128 1.48483 +177.0618 1.18576 +206.0999 5.44706 +224.1102 5.08173 +238.126 5.71889 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6680719999963003 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.08152 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +92.0502 17.26619 +108.0451 23.98082 +127.0511 1.60038 +154.062 2.85543 +155.0699 7.32443 +156.0121 93.40528 +156.0772 87.94108 +173.0603 2.68756 +218.0236 21.17163 +230.0805 4.54779 +245.1033 38.81466 +247.1182 1.08273 +311.0805 100 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6616439999902468 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.19205 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +121.0651 100 +241.1334 30.15425 + +# SampleName = Sulfasalazine +# InChI = InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+ +# InChIKey = OQANPHBRHBJGNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6634520000261546 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.07643 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000011100100111100110101000100111001000000110000100111001000100000100001010111111100110101110110111110101110101111011111000000000000000000000000000 +67.0399 8.28493 +77.0381 1.98405 +81.0326 5.88312 +91.0175 30.12378 +93.0434 2.98976 +94.0518 60.55701 +95.0555 2.24827 +105.0455 1.19733 +109.0276 4.62985 +111.0436 6.15449 +119.0123 100 +134.0233 1.16496 +137.022 39.28826 +139.0537 22.25661 +140.0518 3.23732 +147.018 29.45727 +149.038 1.02261 +152.0351 1.04511 +155.0357 40.45465 +156.0582 1.87336 +157.0084 2.06856 +157.0754 8.45037 +165.0281 13.10402 +167.058 5.91883 +168.0656 7.78029 +169.0753 9.15972 +170.0789 3.39205 +171.0544 1.54725 +177.0325 1.31873 +181.0638 1.06141 +182.0641 1.2259 +183.055 4.99167 +185.0652 9.60605 +186.0541 1.4925 +195.0515 2.4994 +211.0494 3.50988 +213.0642 7.23994 +223.0481 11.78886 +224.0553 1.86979 +234.0452 2.50774 +239.043 4.20852 +241.059 23.39919 +242.0666 1.17627 +257.0533 20.72126 +259.0755 3.95025 +287.0871 1.83885 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 +# InChIKey = QEVHRUUCFGRFIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6631400000287613 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28132 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +195.0642 1.68201 +397.2097 4.08438 +609.2715 100 + +# SampleName = Leucine_Enkephalin +# InChI = InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40) +# InChIKey = URLZCHNOLZSCCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6654759998809823 +# MSLevel = MS2 +# IonizedPrecursorMass = 556.27724 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100001000001110010000100010000011110101010011011111011000001110111110111111111111111111000000000000000000000000000 +86.0965 5.67468 +115.0502 1.75074 +120.0807 86.11384 +132.102 7.52208 +136.0757 45.73111 +148.076 4.1315 +177.1022 54.83317 +193.0968 10.65505 +204.0651 1.22988 +205.0969 19.29342 +217.0965 2.34863 +221.0912 72.86555 +223.1071 1.46295 +233.0916 7.17615 +233.1639 2.96614 +234.1231 15.84151 +238.1223 2.55152 +244.1069 1.99534 +250.118 1.65554 +260.1024 1.14573 +261.0864 1.53631 +261.1595 1.29563 +262.1176 15.55692 +272.1026 1.19431 +278.1114 100 +279.1695 22.95388 +289.1535 1.33342 +295.1438 3.52061 +323.1389 7.52699 +346.1759 3.26791 +347.2075 2.07655 +352.1656 1.08685 +375.2026 2.83857 +379.1808 2.15505 +380.1611 5.35574 +397.187 28.45927 +425.1816 1.46222 +465.2506 1.39549 + +# SampleName = Mebeverine +# InChI = InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3 +# InChIKey = VYVKHNNGDFVQGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.660780000032446 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.25946 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000000100000001101111110100011011111001000001011011111111011111111111111000000000000000000000000000 +100.1128 1.67497 +121.0652 5.85929 +149.0957 80.11423 +248.2004 1.0675 +430.2576 100 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6680719999963003 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.08152 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +156.0126 1.04466 +311.0777 100 + +# SampleName = 5-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)DECAN-3-ONE +# InChI = InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 +# InChIKey = NLDDIKRKFXEWBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646880000289457 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.19105 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000011101000000000010001000111110100000001111011000000110011011011010110101101111000000000000000000000000000 +66.0465 1.01183 +77.0393 1.10382 +79.0561 2.08445 +81.0723 1.48306 +91.0556 3.92254 +94.0427 15.54599 +103.0571 6.94459 +107.0481 1.40936 +115.0578 2.88112 +117.0727 3.76654 +122.0375 38.84884 +131.0502 2.41151 +137.0607 100 +145.0659 1.7036 +162.069 1.51157 + +# SampleName = Tenoxicam +# InChI = InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+ +# InChIKey = WZWYJBNHTWCXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6661680000092929 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.02704 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000001000000000011001010000101000001000100111100010100000101110101010000110011111111011001100010100001001110111100110101110110111110101110101111111111000000000000000000000000000 +78.0336 5.49381 +95.0599 66.3667 +96.0444 6.99663 +110.9885 1.84589 +114.967 1.32058 +116.9813 1.41957 +121.0385 100 +130.9621 1.07874 +142.9615 5.98988 +143.9932 2.41282 +148.052 1.05118 +154.0338 1.04949 +158.9565 11.45669 +162.0641 2.79978 +164.0818 4.45613 +169.9747 4.42745 +174.9507 1.30709 +199.9843 1.49831 +215.9772 2.74353 + +# SampleName = Spectinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3 +# InChIKey = UNFWWIHTNXNPBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6628920000366634 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.16629 +# NumPeaks = 93 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +53.0398 3.95543 +55.0187 2.09935 +55.0546 4.23954 +56.0502 5.29942 +57.0338 10.60395 +58.0295 2.15039 +58.0653 6.63831 +59.0368 4.12555 +60.0443 2.19292 +65.0382 1.93603 +67.0523 4.74311 +68.0495 11.26744 +68.9958 1.07486 +69.0334 26.40354 +70.0654 51.90541 +71.0114 1.47686 +71.0493 41.69786 +72.045 68.30555 +73.0237 2.41919 +73.0518 16.28615 +74.0606 37.76795 +77.0401 1.14069 +79.0556 1.79483 +80.0501 3.6424 +81.0345 34.92685 +82.0658 27.90065 +83.0116 2.19633 +83.0502 13.86866 +84.0445 16.02586 +84.0824 8.70534 +85.0311 19.95577 +85.0635 8.81082 +86.0609 33.5148 +87.0083 7.75094 +87.0457 2.82579 +88.0765 3.77339 +93.0579 3.46036 +94.0658 69.25825 +95.0117 1.20432 +95.0529 5.07486 +96.0441 10.53079 +96.0822 7.27969 +97.0446 7.74923 +97.0552 5.36237 +98.0605 100 +99.0455 56.82205 +99.0783 2.40558 +100.0391 12.90575 +100.0765 21.2147 +101.0466 2.14529 +102.0554 11.50902 +107.0668 1.00868 +108.0816 2.20483 +109.0285 13.15073 +110.0608 24.87241 +111.057 15.65839 +112.0376 21.77611 +112.0765 54.89963 +113.0281 5.00851 +113.0563 1.17931 +114.0553 13.73426 +114.0975 1.39469 +115.06 1.8867 +116.0712 13.02654 +122.06 43.96053 +123.076 7.28649 +124.0754 8.31575 +125.0293 1.95985 +125.1061 2.3018 +126.0562 4.71929 +127.0397 4.78224 +128.0656 7.61483 +129.0542 14.72269 +130.0506 1.59544 +135.0916 7.09255 +138.0576 6.59238 +139.0629 4.8588 +140.0709 26.06329 +141.058 2.44981 +142.0856 3.12521 +150.0623 1.24855 +152.0739 2.25927 +153.1011 2.66077 +154.0844 4.48962 +156.0662 1.72848 +158.0797 4.44709 +168.0661 1.10752 +170.0798 2.19633 +172.0951 1.24158 +182.0818 1.28428 +189.1213 3.05716 +200.0906 1.27594 +207.1322 1.30844 + +# SampleName = Mebeverine +# InChI = InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3 +# InChIKey = VYVKHNNGDFVQGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.660780000032446 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.25946 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000000100000001101111110100011011111001000001011011111111011111111111111000000000000000000000000000 +77.039 1.78786 +91.055 11.84123 +93.0705 2.8479 +100.1126 1.02835 +109.0655 4.37959 +121.0645 100 +134.0727 1.77919 +149.0961 4.39293 +165.0552 1.71881 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6605320000119264 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.14443 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +57.0703 9.87492 +67.0505 2.24521 +68.9973 10.50957 +77.0391 31.62446 +79.0551 26.69858 +81.0348 1.73873 +82.0631 2.4475 +84.0812 2.42434 +89.0402 1.12214 +91.0547 1.2097 +95.05 10.27023 +97.0649 1.00417 +106.0662 1.55188 +107.0495 100 +109.0556 1.0159 +110.0385 19.59543 +123.0442 3.5454 +125.0601 16.93947 +134.0596 1.80204 +135.0451 1.12739 + +# SampleName = Terfenadine +# InChI = InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 +# InChIKey = GUGOEEXESWIERI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6644479999522446 +# MSLevel = MS2 +# IonizedPrecursorMass = 472.32167 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100110011011011000011101001101111011011111111111000000000000000000000000000 +57.0698 5.24446 +129.0699 2.16339 +131.0863 1.38822 +187.1487 1.27957 +203.1425 2.09611 +262.1582 4.74718 +268.2057 1.21521 +436.2988 100 +454.311 35.31968 +472.322 3.45382 + +# SampleName = Methotrexate +# InChI = InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) +# InChIKey = FBOZXECLQNJBKD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6681960000491927 +# MSLevel = MS2 +# IonizedPrecursorMass = 455.17926 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000001000110000000000010000101000000011000000000010000000001111110001110001111010011110011100011100101111111011000011101111110101111101101111111111111000000000000000000000000000 +106.042 1.15747 +106.0642 3.91422 +121.0501 2.40153 +133.0508 18.30044 +134.0597 39.62143 +135.0601 2.53725 +148.0615 6.63713 +150.0752 1.29521 +159.0565 1.52517 +160.0627 5.31615 +175.0725 100 +176.08 20.21748 +177.0888 3.6613 + +# SampleName = Tetramisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2 +# InChIKey = HLFSDGLLUJUHTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646160000229884 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.08006 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +51.0234 1.08655 +59.9928 1.56009 +65.0383 19.04762 +77.0392 30.30234 +78.0468 6.24339 +79.0547 5.23054 +89.0395 4.55404 +90.0471 6.23961 +91.0548 100 +95.0497 10.69539 +102.0473 3.83598 +103.0548 20.27967 +104.0612 3.66893 +105.0711 3.03893 +115.0551 10.55933 +116.0551 1.15797 +117.0592 12.69085 +118.0656 3.15911 +123.0272 3.08428 +127.0542 2.97317 +128.062 17.89116 +130.0658 20.90325 +131.0738 1.11111 +144.0818 1.25888 +145.0651 2.76039 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6605320000119264 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.14443 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +51.023 1.98525 +53.0391 1.09082 +55.0178 2.63311 +57.0699 9.4623 +65.0374 2.90492 +67.0496 4.16066 +68.0484 1.24066 +68.9969 16.59672 +77.0386 100 +78.0464 1.39279 +79.0546 24.41639 +80.049 1.21311 +81.0337 7.02295 +82.0425 5.62951 +89.0384 4.85246 +94.0409 1.03377 +95.0494 28.16066 +106.0636 1.83836 +107.0488 56.29508 +110.0362 33.7377 +117.0589 1.19607 +118.0634 2.52164 +123.0441 3.87541 +125.0589 2.5023 +133.0519 1.03148 + +# SampleName = Testosterone_Propionate +# InChI = InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1 +# InChIKey = PDMMFKSKQVNJMI-PPRDLICTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6591160000652962 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.24308 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000101110100001001111001000100001010111011010110101100111000000000000000000000000000 +57.033 8.60028 +67.0537 4.48004 +69.0697 3.63579 +77.0388 2.14928 +79.0545 18.11583 +81.0701 18.6997 +83.0491 4.37589 +91.0548 9.67493 +93.0704 10.33928 +95.0854 7.11535 +97.0651 87.91226 +105.0702 12.47436 +107.0858 6.29004 +109.0647 100 +117.0706 2.62743 +119.0857 9.12104 +121.0638 1.82579 +121.1019 2.46015 +123.0802 11.58908 +129.0698 2.20609 +131.0862 4.60628 +133.1008 5.42212 +135.1169 1.09042 +142.0773 1.10952 +143.0863 3.0961 +145.1009 5.11914 +147.1163 3.46694 +149.0955 1.01278 +155.0853 1.63484 +157.1009 2.59902 +159.1165 3.50639 +161.1299 1.61433 +169.1013 1.8605 +171.1161 1.97254 +173.1319 1.30251 +175.1467 1.69007 +183.1163 1.55515 +185.1319 1.08269 +197.1312 1.44453 + +# SampleName = Rolitetracycline +# InChI = InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1 +# InChIKey = YHDPWEWZPGTMMU-UKTGLLKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6689839998443858 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.23471 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000001000010100000000000000101000010010000000000001000001011110000110110011111011101110001001011110011100110001111010100111111111111111111111111111111000000000000000000000000000 +84.081 100 +428.1315 1.51623 +528.2313 83.76796 + +# SampleName = Hematoporphyrin_I +# InChI = InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13- +# InChIKey = KFKRXESVMDBTNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590639999330961 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.28707 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000010000000001100010010000001000001101010011001000100010101111011000011000110111101011111110111101111011000000000000000000000000000 +270.1177 1.11845 +365.1783 1.11368 +378.1896 1.75221 +379.1927 16.51464 +380.1891 1.81246 +391.193 4.43159 +392.2017 4.72771 +393.2144 23.19946 +395.1983 1.50408 +404.1945 1.19299 +405.2104 5.79306 +406.2103 1.48468 +407.2266 12.71613 +408.1921 1.51838 +409.2108 2.22703 +418.22 1.86555 +419.2248 9.93193 +420.2321 2.09462 +421.1871 2.66099 +422.2147 2.84649 +423.2221 11.11641 +433.2361 5.75221 +436.2202 5.24847 +437.2274 34.81961 +438.2088 7.72634 +439.2133 11.10279 +445.2339 1.14976 +449.2568 3.08033 +450.2227 1.19299 +451.2157 45.40504 +452.2232 63.44452 +453.2341 8.1518 +463.2276 4.94554 +463.2507 3.80871 +464.2076 3.5194 +465.2293 5.68754 +466.2213 4.18652 +467.2199 19.66984 +477.237 13.20286 +478.2399 25.59905 +479.2599 4.48945 +480.2295 3.35024 +480.2603 1.43669 +481.24 26.50783 +482.2429 4.32948 +483.2343 8.30837 +489.2343 1.13274 +493.2292 6.99796 +495.2456 40.77604 +496.2485 41.59292 +497.248 6.67461 +498.8605 1.145 +504.2486 1.11368 +506.2296 1.10619 +507.2443 8.09054 +510.2136 3.04901 +511.237 100 +513.2136 1.14976 +519.2542 1.54255 +521.2608 5.59564 +522.262 9.0776 +523.2443 2.23928 +524.2432 3.29238 +525.2368 13.10415 +526.2534 1.79101 +537.257 28.77468 +539.244 20.12594 +540.27 26.73587 +541.2454 2.16916 +551.2255 4.52008 +554.2709 1.14976 +555.2615 52.72294 +563.2763 4.66984 +565.2584 2.67529 +566.261 1.50408 +569.2464 6.05174 +581.28 9.15248 +583.2528 6.47039 +599.2856 15.40844 + +# SampleName = Remifentanil +# InChI = InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3 +# InChIKey = ZTVQQQVZCWLTDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.662004000048455 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.20776 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000010000110000011010110100000001011101011100111001011001101111011101111111001111111111111000000000000000000000000000 +53.0398 3.91733 +57.0338 1.43604 +59.0493 3.71897 +71.0502 1.02399 +81.0342 44.99347 +83.0505 1.60589 +84.0451 23.66077 +85.0655 2.78418 +94.0669 2.3637 +113.0603 100 +116.0713 34.62406 +118.0668 1.93372 +130.0679 1.09669 +131.0744 1.29469 +132.0812 3.23079 +136.076 4.79986 +142.0874 1.88502 +146.0972 25.83442 +154.087 2.86495 +158.0978 4.77729 +168.1018 3.2106 +187.1238 2.69628 +196.0966 1.18458 +202.1233 4.65851 +228.1209 1.34339 +261.1622 1.00226 + +# SampleName = Salmeterol +# InChI = InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 +# InChIKey = GIIZNNXWQWCKIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6653359999972963 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.28020 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100010011100010000100010000101110000100010011111011000001110011111101111011111011111000000000000000000000000000 +55.0545 5.22577 +79.0535 1.32116 +81.0711 5.10401 +83.0861 6.40791 +91.0552 100 +96.0833 1.12227 +97.0667 1.60883 +98.0967 9.50279 +99.0811 1.57889 +100.1152 1.25723 +105.0707 5.45916 +107.0487 1.14967 +110.099 2.50533 +112.1128 1.77423 +117.0684 1.67986 +121.0663 14.52562 +130.068 1.276 +131.0866 18.61999 +133.065 23.6276 +133.1009 7.35667 +135.0811 35.34754 +136.0786 1.4069 +143.084 1.05682 +145.0637 1.96702 +145.1018 11.88229 +146.0612 1.1238 +147.0744 8.95485 +148.0765 26.65652 +149.0844 7.22476 +150.0919 12.45561 +151.0755 5.96651 +159.0816 3.59056 +160.0761 7.0827 +161.0918 2.32623 +162.0919 14.93658 +163.1107 1.78387 +164.1084 7.31608 +165.0767 1.03653 +171.0812 2.72704 +173.0977 2.52917 +174.0939 1.52004 +185.0975 1.0345 +188.1062 1.57027 +201.1186 2.06088 +204.1378 1.09589 +213.1274 2.08676 +217.1466 6.09843 +218.1566 2.1862 +223.109 1.00304 +228.1406 1.71284 +230.1551 61.44089 +232.1705 86.65652 +235.1529 1.61796 +247.1589 2.53678 +248.1646 31.27854 +263.1429 1.02689 +279.1628 1.05632 +280.1771 1.08777 +380.2613 57.1791 +398.2769 3.2344 + +# SampleName = THIORIDAZINE +# InChI = InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 +# InChIKey = KLBQZWRITKRQQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6631680000168672 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.16168 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000100000000001000011000110100001000010110001001001100110101110010011000001011000101101111001011010111101000000000000000000000000000 +98.0967 18.75921 +126.1281 47.49386 +258.0408 2.68428 +371.1606 100 + +# SampleName = 19-NORTESTOSTERONE +# InChI = InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 +# InChIKey = NPAGDVCDWIYMMC-IZPLOLCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6639279999944847 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.20122 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101001010110101100111000000000000000000000000000 +257.1898 1.42773 +275.1979 100 + +# SampleName = Thiethylperazine +# InChI = InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3 +# InChIKey = XCTYLCDETUVOIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6640720000063993 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.18823 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000100000000001000111000110100001000010110001000001101110101110010011000001011000101101111001011010111101000000000000000000000000000 +70.0649 88.29649 +84.0811 1.32282 +98.0873 13.92068 +113.1077 100 +141.1393 37.90637 +179.075 3.07575 +198.0396 1.5013 +199.0465 1.64369 +206.0969 3.14239 +210.0384 2.12874 +211.0466 11.88557 +212.0536 4.35956 +224.0524 2.18823 +230.0101 3.92068 +231.0184 1.03901 +238.0695 4.96749 +239.0778 16.43693 +240.0854 18.47529 +243.0185 9.5026 +244.0264 3.06632 +259.0498 6.39792 +271.0487 1.1749 +272.0576 10.58192 + +# SampleName = Salmeterol +# InChI = InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 +# InChIKey = GIIZNNXWQWCKIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6653359999972963 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.28020 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100010011100010000100010000101110000100010011111011000001110011111101111011111011111000000000000000000000000000 +91.0547 3.23517 +131.0863 1.00442 +133.1001 1.4973 +135.0816 1.49177 +148.0767 1.24264 +230.1537 4.99516 +232.1685 38.97415 +248.1635 8.33264 +380.2584 97.41463 +398.2691 100 +416.2791 9.52855 + +# SampleName = Isoxsuprine +# InChI = InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 +# InChIKey = BMUKKTUHUDJSNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604039999729139 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.17573 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000010001101110100000010011100010000001100011110111111011111111111000000000000000000000000000 +284.164 32.37865 +302.1736 100 + +# SampleName = Pyrilamine +# InChI = InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 +# InChIKey = YECBIJXISLIIDS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6616439999902468 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.19205 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001110110100110011101000101011001111101111011011110111111000000000000000000000000000 +53.0389 1.58516 +65.038 2.93047 +77.0387 24.96967 +78.0466 25.54363 +91.0548 28.91274 +93.071 1.67476 +95.0496 9.73402 +106.0417 7.78348 +121.0653 100 + +# SampleName = Thiothixene +# InChI = InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- +# InChIKey = GFBKORZTTCHDGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648319999840169 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.17806 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000011000100111100100100000111100101000110100001100011111001100001100111101110110011100000111001101101111001011011111111000000000000000000000000000 +98.0842 1.20178 +335.1587 4.31521 +344.0784 1.7862 +444.1738 100 + +# SampleName = TRIPELENNAMINE +# InChI = InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 +# InChIKey = UFLGIAIHIAPJJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6663280000225313 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.18149 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001100110100110010001000101011000101101111001011010111101000000000000000000000000000 +211.1222 81.74279 +256.1792 100 + +# SampleName = Ormetoprim +# InChI = InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18) +# InChIKey = KEEYRKYKLYARHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6681840000055672 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.15092 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000010000101000010010000000000000000001001111010000000001001000011000000100000110010011110001100010100010001111100111110011111111111000000000000000000000000000 +275.1483 100 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6601480000085758 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.23833 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +51.023 1.19908 +54.0346 4.72351 +55.0543 4.75367 +58.065 49.66821 +65.0372 1.18279 +67.0531 5.28051 +68.0491 11.47195 +69.0337 9.17354 +69.0697 3.30183 +72.0807 100 +73.0892 3.82867 +74.0966 5.80133 +77.0389 26.52323 +79.0546 55.4997 +80.0499 9.57973 +81.0614 8.69093 +82.0657 1.99558 +83.0862 2.99216 +86.0964 3.73618 +91.0548 42.08727 +93.0683 1.77619 +94.0656 13.73618 +95.0495 8.82767 +96.0816 1.74744 +97.029 3.64569 +103.0541 2.97406 +105.0342 45.74703 +105.0714 1.72874 +107.0495 27.93083 +108.0813 7.35773 +115.0549 5.16187 +117.0698 7.49648 +121.063 1.1675 +127.0541 2.30243 +128.0621 11.52825 +129.0699 25.15584 +141.0701 2.0732 +142.1229 15.0734 +143.0856 3.76433 +145.0642 3.04846 +157.0653 1.66197 +165.0709 1.95998 +166.0768 1.15363 +171.1158 1.04444 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 +# InChIKey = QEVHRUUCFGRFIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6631400000287613 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28132 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +609.2748 100 + +# SampleName = Hydroxybutorphanol +# InChI = InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2 +# InChIKey = NCMXKIHJYUFTRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602120000707146 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.22268 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000010000000000000000000000000000000000000000000000000000001000000001000000000110001100010010110011000001110000100110001111011000011100011111101011011111011111000000000000000000000000000 +326.2108 66.65356 +344.2218 100 + +# SampleName = Reserpine +# InChI = InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 +# InChIKey = QEVHRUUCFGRFIF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6631400000287613 +# MSLevel = MS2 +# IonizedPrecursorMass = 609.28132 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000001001000100010110011101001110110001001001110000101111011111001000111011111111111111111111111111000000000000000000000000000 +174.0921 10.62761 +192.1031 1.79796 +195.0652 27.79399 +224.1301 2.52085 +236.1274 4.0784 +336.16 1.52168 +365.1866 6.77023 +368.1796 1.84946 +395.1971 3.99083 +396.2006 7.5834 +397.2093 41.1593 +434.1797 1.02711 +436.1948 3.13178 +448.1958 13.79066 +577.2518 4.03253 +609.2745 100 + +# SampleName = Strychnine +# InChI = InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 +# InChIKey = QMGVPVSNSZLJIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.666056000000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 335.17607 +# NumPeaks = 137 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100010010110010010001111110001000111100001101110000111001001011000111101101011111111011111000000000000000000000000000 +55.0191 2.49223 +65.0394 2.48903 +67.0525 3.55713 +68.0486 1.0096 +69.0566 1.23949 +72.0388 1.0681 +77.0388 5.42505 +78.0366 1.0096 +79.0553 7.03839 +80.0534 2.76737 +81.0714 4.74406 +82.0636 2.60558 +83.0528 1.0777 +91.0557 10.06399 +93.0641 7.83821 +94.0632 6.09689 +95.0513 2.88711 +96.081 2.61837 +97.9902 1.50183 +103.0504 1.53748 +105.0729 4.00686 +106.0657 8.11243 +107.0757 3.91636 +108.0799 2.15539 +115.0539 7.33547 +117.0681 6.33912 +118.0636 7.48172 +120.0862 2.46938 +121.0521 1.33684 +121.0671 2.19744 +122.0573 4.90859 +124.081 1.96435 +127.0477 1.60192 +128.0616 14.26417 +129.0703 56.17002 +130.0661 11.37569 +132.0363 1.19104 +132.0638 1.9936 +132.0789 2.23949 +136.0785 1.18784 +140.045 1.0681 +142.0631 4.9223 +143.0768 11.24314 +144.0787 18.9808 +145.0673 1.49543 +146.0655 1.68601 +148.0717 1.54388 +152.0567 2.42733 +153.0687 4.00686 +154.0649 10.38391 +155.0741 9.16362 +156.0811 100 +157.09 1.1458 +158.0897 2.96801 +160.0861 1.54388 +165.0707 2.49223 +166.0677 8.22212 +167.0727 19.0128 +168.0813 22.59598 +169.0818 7.74223 +169.6277 1.0681 +170.0579 2.45978 +170.0961 9.91316 +171.0905 4.52468 +172.0759 3.1394 +174.9955 1.0681 +177.0791 1.60192 +178.0737 1.68601 +179.0791 3.03931 +180.082 12.78336 +181.0888 4.91316 +182.0991 10.65356 +183.0694 5.5713 +184.0758 83.50091 +184.1283 1.45978 +185.074 5.9415 +186.0911 1.60192 +191.0709 10.84095 +192.0822 8.66088 +193.0894 10.85009 +194.0945 23.04388 +195.0907 2.46298 +196.0795 7.34918 +197.0776 3.16545 +198.0908 4.64808 +200.0714 1.9936 +202.0807 1.0681 +204.0848 16.21115 +205.0853 8.60146 +206.097 14.95887 +207.1056 5.92322 +209.1024 1.65722 +210.0945 4.48583 +211.084 1.0681 +215.0872 1.95795 +216.0847 3.95841 +217.0897 17.88391 +218.0994 11.70475 +219.1057 5.26051 +220.0801 28.734 +221.0847 4.1947 +222.0925 11.08318 +224.1029 1.54388 +228.0898 3.0681 +229.0858 2.91956 +230.0966 8.41865 +231.0999 5.50731 +232.106 6.94241 +233.0916 4.81718 +234.0956 9.67093 +234.1301 3.93876 +235.1347 4.37569 +236.1222 2.64762 +237.1072 1.48537 +242.0993 4.39854 +243.1008 1.48537 +244.1086 2.95475 +245.0997 2.88391 +246.0945 8.08044 +247.106 5.78611 +248.1127 7.87477 +249.1145 2.42093 +250.1175 1.79296 +257.0854 4.8309 +258.1021 2.27834 +259.1036 2.46298 +260.0967 1.55027 +261.1199 2.89031 +262.1307 4.69835 +264.0945 4.80804 +266.1032 1.25594 +272.1186 1.43053 +273.1524 1.01325 +274.1245 3.08775 +275.128 2.52788 +290.1139 2.29799 +335.1705 9.64351 + +# SampleName = Sufentanil +# InChI = InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3 +# InChIKey = GGCSSNBKKAUURC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648000000382126 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.21074 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000001000000001000011010110100011011010100000001111101101101110011011001101011000101101111001111111111111000000000000000000000000000 +111.0272 2.53503 +140.1078 3.52437 +206.1006 2.81531 +224.1114 1.28509 +238.1258 100 +355.1854 37.64903 +387.2116 32.62916 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6680719999963003 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.08152 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +65.038 6.93114 +72.0441 1.01992 +80.05 2.51905 +82.0291 1.08109 +89.0715 1.4841 +92.0499 90.49283 +93.0576 2.58196 +99.056 2.55016 +108.0447 86.2985 +110.0603 4.50891 +113.0666 1.14121 +124.0505 2.19504 +125.0586 6.2251 +126.0667 2.6295 +127.0507 10.15379 +140.0452 1.78679 +141.0536 7.21077 +154.0614 19.42677 +155.0695 6.30898 +156.012 29.98602 +156.0765 100 +172.0679 1.82838 +173.0589 23.22265 +201.0769 1.11814 +218.0229 3.84131 +229.0713 1.32436 +230.0797 8.30129 +245.1028 5.59245 + +# SampleName = Sufentanil +# InChI = InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3 +# InChIKey = GGCSSNBKKAUURC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648000000382126 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.21074 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000001000000001000011010110100011011010100000001111101101101110011011001101011000101101111001111111111111000000000000000000000000000 +67.0536 14.61424 +69.0695 4.19436 +77.0389 13.69436 +78.0467 2.4362 +79.0541 1.90727 +81.0681 2.31528 +82.0652 1.19436 +94.0655 6.7997 +95.0499 4.90504 +96.0816 5.98442 +97.0112 1.66469 +99.0807 1.68398 +104.0501 1.3227 +108.0812 4.76335 +109.089 1.14837 +110.0968 3.00223 +111.0268 100 +126.0916 8.01187 +132.0809 10.02967 +140.107 3.39392 + +# SampleName = Spectinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3 +# InChIKey = UNFWWIHTNXNPBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6628920000366634 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.16629 +# NumPeaks = 84 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +53.0399 10.33521 +55.0181 5.11591 +55.0539 9.61779 +56.0501 14.14474 +57.0341 26.20927 +57.0628 1.57456 +58.0288 7.67231 +58.0653 14.9906 +59.0368 16.61341 +60.0445 2.63127 +65.0386 5.05326 +67.0511 12.39348 +68.0493 22.94799 +68.9965 2.74655 +69.0338 42.63784 +70.0654 94.32957 +71.0125 2.26347 +71.0495 45.05013 +72.0448 92.19925 +73.0234 5.53885 +73.051 31.08083 +74.0608 43.38972 +77.04 3.48997 +78.0357 1.8302 +79.0509 3.14223 +80.0499 7.57206 +81.0343 56.45363 +81.0675 1.71115 +82.0657 39.44236 +83.0128 3.5495 +83.0502 18.93797 +83.0822 1.11873 +84.0447 29.02256 +84.0826 11.48183 +85.0381 31.42231 +85.0834 1.24624 +86.0605 34.05388 +87.0085 15.10965 +87.0447 3.27381 +88.0765 3.49937 +91.0529 1.53603 +92.0491 1.36623 +93.0581 8.39912 +94.0656 100 +95.0117 2.39411 +95.055 7.20238 +96.0455 15.2381 +96.0829 6.40351 +97.0453 17.18045 +98.0608 66.29073 +99.0459 29.91855 +99.0772 2.26786 +100.0397 10.2099 +100.0767 8.1015 +101.0463 2.00345 +102.055 7.84461 +106.067 1.73434 +107.0732 1.99342 +108.0792 3.03916 +109.0295 12.06454 +109.0701 2.53195 +110.0602 41.63534 +111.0604 18.16729 +112.0386 28.88784 +112.0776 29.03195 +113.0248 11.17794 +114.0565 6.29699 +115.0593 1.05702 +116.0705 4.38283 +122.0604 24.73058 +123.0776 7.14286 +124.0374 1.28822 +124.0766 4.74937 +125.0286 1.66134 +125.1054 1.37187 +126.0554 5.31015 +127.0406 1.66667 +128.0606 3.37093 +129.0548 5.13471 +135.0923 4.11341 +138.0621 3.01441 +139.0626 2.2052 +140.069 5.94298 +154.084 1.21773 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-XWWYUOLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602199999861114 +# MSLevel = MS2 +# IonizedPrecursorMass = 516.29961 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +337.2524 1.71852 +462.2663 30.73438 +480.2767 46.38475 +498.2861 93.12819 +516.2964 100 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-XWWYUOLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602199999861114 +# MSLevel = MS2 +# IonizedPrecursorMass = 516.29961 +# NumPeaks = 92 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +81.0704 1.54236 +85.0652 2.37002 +95.086 1.91021 +105.0708 1.41999 +107.0864 3.24692 +109.102 1.70818 +119.0864 2.23461 +121.1027 2.57133 +123.1181 1.49747 +126.0232 42.11441 +131.0869 1.93917 +133.1023 2.31137 +135.1177 2.55177 +143.086 1.15206 +145.1028 4.06662 +147.1187 3.64808 +149.1334 1.2433 +157.1018 3.063 +159.119 8.75453 +161.1339 3.58508 +169.1022 1.26937 +171.1185 3.05648 +173.1345 2.64953 +175.1134 1.64374 +175.1503 2.44461 +177.1309 1.12744 +183.1185 3.39971 +185.0955 1.44026 +185.1348 6.08545 +187.1154 1.58943 +187.1486 2.72773 +189.1296 1.69298 +189.1667 1.68429 +197.1342 2.8559 +199.1501 13.93917 +201.1658 3.58364 +203.145 1.37437 +208.0656 25.76394 +209.1347 27.25561 +211.1502 6.99131 +213.1656 17.79146 +215.145 1.65532 +215.1798 3.17089 +222.082 1.45112 +223.1503 4.89138 +225.1662 7.12817 +227.1519 49.32657 +229.1608 6.08327 +231.1756 1.2223 +234.0809 1.83707 +236.096 1.04345 +237.1664 4.12093 +239.1809 3.02245 +241.161 4.09631 +241.1956 12.22303 +243.1765 4.50109 +245.1901 1.07169 +248.0972 4.29327 +249.165 1.6756 +251.1805 1.38306 +253.1894 2.59015 +255.1794 4.65243 +260.0964 1.9971 +262.1117 2.28023 +263.1801 2.86314 +265.1968 1.2643 +267.1887 1.65532 +274.1126 2.57422 +277.1977 2.77118 +279.2108 1.21941 +281.2045 3.12165 +283.2282 1.79797 +288.1283 1.24909 +293.2293 3.96814 +295.2307 11.36857 +300.1297 2.12962 +302.1416 1.12238 +309.2582 7.09341 +314.1446 1.41492 +319.2445 58.18248 +328.1602 1.28458 +337.2551 100 +340.159 1.11224 +352.1605 3.02679 +354.1768 2.87545 +355.2675 1.61043 +366.1777 1.09486 +368.1927 2.64736 +408.2262 1.05576 +420.2222 1.29616 +444.2594 1.68356 +462.27 77.69732 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6685040000036224 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07267 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +54.0298 1.58374 +56.049 4.49757 +57.0449 1.01638 +67.0282 100 +68.0364 9.30825 +69.0439 42.63956 +70.0294 1.60498 +79.0293 5.6068 +81.0432 10.30947 +82.0513 1.85316 +83.0604 31.63835 +85.0407 2.66323 +93.0401 3.67354 +94.0398 10.14563 +95.021 1.91566 +95.0482 11.58981 +96.0563 9.24757 +97.039 1.08799 +107.0326 3.28034 +108.0554 55.67354 +109.039 4.45995 +110.0713 31.59587 +111.0547 1.61893 +113.0344 6.04672 +120.0487 3.21784 +121.0555 1.37561 +122.0589 70.02427 +123.0424 18.54369 +135.066 14.49636 +137.0823 8.87136 +138.0668 18.82282 +141.0509 1.21723 +148.039 7.6699 +163.0611 19.72694 +181.0719 10.10922 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2 +# InChIKey = DQCKKXVULJGBQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6657839999775206 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17065 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +55.0541 35.27328 +79.0534 2.08964 +80.0497 1.7359 +82.0644 1.25011 +91.0547 2.54744 +94.0678 1.03148 +103.0555 1.66069 +105.069 1.62134 +106.0659 1.12768 +115.0549 5.5094 +117.0638 3.7512 +118.0645 4.95409 +119.069 1.65413 +127.0526 1.13774 +128.0625 6.47136 +129.0699 5.69742 +130.0661 2.24923 +131.0512 3.33887 +132.0791 1.11675 +133.0643 1.01574 +134.0632 1.31001 +139.0536 1.03979 +141.0705 6.27897 +142.0765 1.35855 +143.0597 2.45431 +143.0828 1.50547 +144.0708 2.89812 +145.0657 6.44075 +146.0561 4.23655 +147.0569 5.21207 +148.0732 2.47223 +152.061 7.49016 +153.07 12.17753 +154.0679 4.11281 +155.0831 5.85046 +156.08 6.19152 +157.0677 9.00743 +158.0761 1.86095 +160.0695 3.19239 +161.0604 16.8955 +165.0694 10.91823 +166.0707 5.43944 +167.0776 8.28596 +168.0753 6.5282 +169.0696 6.34018 +170.0744 3.86314 +171.069 5.91605 +172.07 2.08745 +172.096 1.04897 +173.0597 5.57499 +174.0631 2.02186 +177.0709 1.05815 +178.077 3.54176 +179.0845 3.27809 +180.0816 5.27328 +181.0708 11.17621 +182.0888 7.24967 +183.0705 15.0634 +184.0729 23.88719 +185.0621 14.76607 +186.0863 2.70354 +187.0736 2.01487 +189.0716 1.63314 +191.0801 2.16703 +192.0856 1.3192 +193.0773 2.64233 +194.083 4.25186 +195.0765 4.73546 +196.0783 6.07346 +197.0711 8.6139 +198.0853 9.68518 +199.0736 9.06428 +200.0861 7.5951 +201.0898 1.21119 +202.0791 1.09095 +204.0819 1.33975 +205.0784 1.32532 +206.0897 1.6021 +207.0772 3.13817 +208.0811 3.72147 +209.0773 3.9143 +210.0869 8.662 +211.0663 25.55313 +212.0709 100 +213.0786 13.13948 +214.0897 2.20638 +215.081 1.06559 +219.0792 1.0739 +220.0875 1.69042 +221.0887 1.5024 +222.0894 2.75251 +223.0761 2.39965 +224.0847 4.96283 +225.0822 3.58505 +226.0858 17.43332 +227.0854 3.01093 +228.1011 8.41277 +234.09 1.78487 +235.0862 1.31526 +236.0804 2.52033 +237.0861 1.94753 +238.1033 4.74421 +239.102 2.78662 +240.0987 5.57936 +241.1013 1.13992 +242.0978 1.45955 +250.0867 1.30039 +252.1044 5.16397 +254.1078 2.01093 +266.1165 2.36729 +267.1248 7.87932 +270.1107 2.36117 +282.135 1.00219 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6685040000036224 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07267 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +54.0306 4.02508 +56.0487 5.55602 +66.0227 6.77926 +67.0283 100 +68.0357 37.72575 +69.0442 32.66722 +70.0298 1.34448 +79.0286 6.99666 +80.0327 1.41472 +81.0411 12.5 +82.0503 3.43395 +83.0605 17.10702 +85.0387 1.13712 +93.032 7.9699 +94.0406 9.52341 +95.0481 13.70401 +96.0553 1.31187 +107.0354 6.54013 +108.0567 12.67559 +109.0395 2.1413 +110.0723 4.53261 +120.0437 3.01254 +121.0514 3.25084 +122.0584 27.77592 +123.0422 13.97993 +135.0695 1.42391 +148.0387 3.04933 + +# SampleName = THIORIDAZINE +# InChI = InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 +# InChIKey = KLBQZWRITKRQQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6631680000168672 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.16168 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000100000000001000011000110100001000010110001001001100110101110010011000001011000101101111001011010111101000000000000000000000000000 +371.16 100 + +# SampleName = Norpropoxyphene +# InChI = InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3 +# InChIKey = IKACRWYHQXOSGM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648960000461557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.21212 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000101000100100000000000101110000011011011001000001001001100111111111111111111000000000000000000000000000 +91.0694 100 +115.0687 20.57544 +128.0842 94.94814 + +# SampleName = Thonizide +# InChI = InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 +# InChIKey = IOYZYMQFUSNATM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.43759 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100001000000000000000000100000000000000010000000010010110000110000001000010100000101001111110101110011111000101011001111101111011011110111111000000000000000000000000000 +242.1293 5.84585 +243.133 4.85254 +512.4399 100 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6601480000085758 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.23833 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +72.0805 2.43868 +82.0653 3.17099 +95.0747 1.05984 +96.0808 2.82136 +97.0283 4.65472 +105.0336 3.17968 +109.0881 1.04366 +122.0962 1.30562 +124.1119 20.89059 +142.1221 13.49278 +171.1166 2.00209 +189.127 2.85267 +199.1113 1.3451 +258.1479 2.37433 +267.1372 1.14837 +340.2271 13.3658 +358.2353 100 + +# SampleName = Oxycodone +# InChI = InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +# InChIKey = BRUQQQPBMZOVGD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.665847999982816 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.15500 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000001000001001000000010110011101011010110011001001110110101110001111001000011110011111111011111111111111000000000000000000000000000 +58.0662 1.35795 +70.0657 7.09977 +94.0668 2.26466 +108.0808 1.66065 +133.0899 1.073 +153.0696 1.47661 +157.0643 1.30975 +159.0815 2.50479 +160.0706 1.39882 +161.0804 5.48196 +167.0884 1.39064 +169.0652 1.59667 +174.0835 2.23478 +175.0772 13.66685 +181.0669 11.02593 +183.0811 1.76607 +187.0761 23.6584 +189.0917 2.97632 +195.0822 2.9876 +196.1102 1.64994 +197.0611 4.05581 +197.0991 1.04087 +198.0843 2.32215 +199.0771 9.59696 +201.0916 1.80101 +202.0864 7.66347 +203.0933 1.677 +207.079 1.6832 +209.0861 2.44307 +210.0812 2.93968 +211.0879 2.00676 +212.1069 9.46167 +213.097 19.47294 +215.1061 3.36528 +217.0862 1.21336 +221.0847 1.93574 +223.0951 2.26663 +224.1069 11.48816 +225.0953 9.07554 +226.0892 7.58174 +227.1071 6.45434 +228.1013 3.70913 +228.1374 4.78016 +229.088 3.15953 +237.1001 1.0248 +238.1214 2.18123 +239.1047 4.94645 +240.1028 7.73957 +241.1087 100 +242.1143 4.42785 +243.1261 1.54961 +248.1054 1.7951 +249.1103 2.10964 +252.1013 4.92108 +254.1167 5.3354 +255.1113 6.46561 +256.1339 70.43405 +257.1163 1.40727 +265.1084 2.18799 +266.1169 4.7717 +267.1068 1.94081 +268.0972 2.38529 +269.1068 3.34273 +270.1186 6.12458 +270.1482 3.80778 +280.1353 4.87317 +282.1112 2.25789 +283.1229 4.81116 +298.1443 87.82413 +316.1574 3.97407 + +# SampleName = Prolintane +# InChI = InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 +# InChIKey = OJCPSBCUMRIPFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6642640000222855 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.19099 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110000000001000100000001001101100100110000011000000011000001001101001011010111101000000000000000000000000000 +72.0806 28.91798 +91.0539 100 +105.0703 10.8377 +147.1172 3.48778 +218.1899 26.81501 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 +# InChIKey = OIGNJSKKLXVSLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600040000535046 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.20161 +# NumPeaks = 129 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +67.0534 1.52708 +69.068 1.23064 +77.038 1.00971 +79.0538 3.11758 +81.0698 3.5685 +83.05 1.09277 +91.0543 5.37864 +93.0692 7.30097 +95.0499 1.14736 +95.0857 4.31499 +97.0654 2.02503 +105.0698 7.97195 +107.0856 8.81553 +109.0644 2.16828 +109.1002 4.38619 +111.081 1.70593 +115.0526 1.2438 +117.0691 3.0205 +119.0859 11.37864 +121.0642 47.07659 +121.1032 1.74498 +123.0798 2.52427 +125.0591 1.4438 +128.062 1.69083 +129.07 2.23301 +131.0854 5.52535 +132.0552 1.42179 +133.0634 5.01618 +133.0997 4.70119 +135.0806 15.57066 +137.0957 1.43668 +139.0748 1.31672 +143.0843 4.39051 +145.0634 6.14671 +145.0999 8.01079 +146.0723 1.26645 +147.08 100 +149.0951 2.06667 +151.0754 1.08263 +153.0722 1.25847 +155.0848 3.32686 +157.1017 3.49299 +158.0721 5.65696 +159.0799 14.44444 +159.1186 1.86882 +161.0951 9.63323 +163.0741 3.51025 +165.0886 2.58468 +167.0841 1.31327 +169.0996 2.21143 +171.0802 57.30313 +172.0884 1.18145 +173.0957 49.81661 +175.109 2.19633 +179.0881 2.67314 +181.1021 2.47249 +182.0707 1.10529 +183.0814 2.30205 +184.0849 1.29148 +185.0945 8.92772 +187.1111 5.08522 +190.0774 1.94563 +191.0956 1.59202 +193.1008 2.52643 +195.0794 4.8781 +195.1152 3.03344 +196.0879 3.15642 +197.096 12.16828 +198.102 1.26106 +199.1107 7.69148 +204.092 1.01855 +205.1013 4.33873 +206.1089 1.16009 +207.1165 2.55663 +208.0876 6.80259 +209.0954 11.01618 +210.1033 3.97195 +211.1107 11.1219 +212.1187 1.7972 +213.1253 4.45307 +217.1024 1.02309 +219.1108 3.29234 +220.0944 1.37735 +221.0957 9.03776 +222.1047 5.57497 +223.1106 26.32147 +224.12 4.86084 +225.1272 8.42934 +226.1329 3.15426 +227.1405 1.88803 +229.0995 1.04811 +231.1121 1.69471 +232.0925 1.89083 +233.0956 2.0986 +234.102 4.64078 +235.1098 5.49515 +236.1192 2.25674 +237.1257 15.44337 +238.1345 1.34067 +239.1416 12.45307 +241.1547 1.94326 +245.096 2.83927 +246.1038 2.39482 +247.1097 6.20496 +248.1187 4.84142 +249.1342 10.9644 +250.1323 3.11974 +251.1415 21.27292 +256.1251 1.19202 +259.1118 5.24488 +260.1169 3.40237 +261.126 5.14779 +262.1325 2.2891 +263.1413 5.70011 +264.1486 3.98921 +265.1573 10.87594 +266.1644 18.7767 +267.1716 3.13053 +273.1271 1.36224 +274.1349 7.9137 +276.1451 1.32794 +277.1564 4.82848 +279.169 5.80798 +289.1567 6.76591 +294.1594 1.88112 +295.1665 1.8479 +297.1472 1.02524 +307.1655 2.71629 +343.1881 1.01294 + +# SampleName = Remifentanil +# InChI = InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3 +# InChIKey = ZTVQQQVZCWLTDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.662004000048455 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.20776 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000010000110000011010110100000001011101011100111001011001101111011101111111001111111111111000000000000000000000000000 +81.0343 9.6238 +84.0457 6.11636 +113.0609 100 +116.0718 40.32371 +132.0817 1.51269 +136.077 8.95888 +142.0868 1.76115 +146.0981 34.31321 +154.0873 2.34033 +158.0985 6.00087 +168.1034 2.44882 +187.1263 1.80315 +196.0975 3.27384 +198.115 1.05249 +202.1244 7.73403 +228.1248 27.18285 +243.1518 1.46282 +247.1456 1.34821 +261.1617 24.03325 +285.162 8.45844 +303.1724 1.21872 +317.1904 1.32108 + +# SampleName = Rolitetracycline +# InChI = InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1 +# InChIKey = YHDPWEWZPGTMMU-UKTGLLKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6689839998443858 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.23471 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000001000010100000000000000101000010010000000000001000001011110000110110011111011101110001001011110011100110001111010100111111111111111111111111111111000000000000000000000000000 +84.0809 100 +98.0604 2.66606 +126.0548 1.63858 +154.05 10.04884 +241.0851 2.36813 +267.0638 1.62576 +269.0793 2.96032 +321.076 1.85897 +337.0696 3.558 +349.0715 1.52869 +410.1251 2.10806 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6643119999125702 +# MSLevel = MS2 +# IonizedPrecursorMass = 582.27361 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +263.149 2.0311 +540.2359 1.86625 +565.2374 2.00674 +582.2698 100 + +# SampleName = Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1 +# InChIKey = QPUCGPFRKWVURQ-LEJLMRBJSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1257 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010011000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +74.788109 48.540451 +291.617493 51.790122 +299.151978 100 +1257.361694 37.990143 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005536000003303343 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.05496 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +53.44939 0.086908 +57.928574 0.08179 +60.392044 0.117843 +66.044518 0.076911 +66.205902 0.084509 +69.480431 0.220813 +76.439644 0.091576 +82.886108 0.076632 +84.306694 0.075411 +89.389099 0.078757 +91.053337 0.094221 +93.939621 0.08135 +101.776947 0.100691 +109.181747 0.087066 +114.27626 0.074776 +115.011414 0.09298 +116.049728 0.205014 +118.064873 100 +120.437141 0.082399 +132.462708 0.085496 +143.84726 0.110371 +144.044235 23.156529 +162.054855 1.597249 +169.651611 0.081772 +178.46077 0.108389 +187.799789 0.085242 +188.447586 0.116804 + +# SampleName = Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1 +# InChIKey = QPUCGPFRKWVURQ-LEJLMRBJSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1257 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010011000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +74.788467 0.220338 +97.027954 0.117873 +147.044357 1.581305 +148.047409 0.172841 +175.039902 0.388567 +188.102463 0.126144 +207.065704 1.49516 +208.070038 0.124611 +261.077087 0.290234 +286.843658 0.306647 +286.866119 0.156792 +286.94101 0.162415 +286.973175 0.277716 +286.997009 0.446301 +287.055939 100 +287.100494 0.461475 +287.126648 0.46356 +287.21405 0.129302 +287.262451 0.298988 +288.059082 14.897256 +289.061066 1.349439 +291.586151 0.16578 +299.154785 0.271764 +321.096985 0.42316 +449.103943 0.111859 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.134918 0.789672 +477.934845 0.455004 +477.995392 0.437383 +478.087402 100 +478.216919 0.480125 + +# SampleName = (+/-) Salsolinol +# InChI = InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +# InChIKey = IBRKLUSXDYATLG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005344000015838901 +# MSLevel = MS2 +# IonizedPrecursorMass = 180.10191 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000100000000100000010110011001001110010100110001100010000011100011101101111011111111111000000000000000000000000000 +50.480541 0.331163 +52.721172 0.316699 +64.357918 0.319069 +68.614403 0.303744 +69.731308 0.278021 +72.284554 0.333865 +98.332016 0.314054 +100.937393 0.354068 +117.069458 0.600848 +122.175758 0.349485 +137.059158 14.863544 +145.064178 11.362525 +162.840271 0.550463 +163.074661 100 +163.308792 0.597464 +163.646881 0.266993 +181.488388 0.416251 +190.838791 0.333341 + +# SampleName = 1H-indole-3-carboxylic acid +# InChI = InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +# InChIKey = KMAKOBLIOCQGJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.005536000003303343 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.05496 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001000000010000000000001100010001000000000000000111011000010000010100001000101100101101011111000000000000000000000000000 +54.278355 0.083466 +62.729576 0.077991 +69.480614 0.193083 +80.73996 0.084096 +89.566414 0.072429 +91.053413 0.154355 +93.086754 0.080757 +109.813103 0.102718 +110.412537 0.0775 +116.049393 0.180769 +116.251938 0.095991 +118.064926 100 +142.067093 0.100743 +143.84819 0.099481 +144.044296 22.282582 +162.054901 3.005121 +170.081284 0.082407 +182.836243 0.093288 +183.222366 0.081459 +183.611771 0.106773 +192.691971 0.107235 +194.83548 0.090368 +197.534637 0.069348 + +# SampleName = Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1 +# InChIKey = QPUCGPFRKWVURQ-LEJLMRBJSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1257 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010011000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +74.791061 12.667345 +102.344597 7.100688 +186.562897 5.573429 +287.056366 28.459842 +291.630737 12.511596 +299.163574 26.639998 +449.109009 100 +450.110138 18.840792 +682.662598 5.858195 + +# SampleName = 24-Ethylepicoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RFCGSYLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 218 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +32.200001 0.047596 +38.599998 0.047596 +38.900002 0.095193 +40.400002 0.095193 +41.047059 1.618277 +41.900002 0.142789 +42.099998 0.285578 +43.10604 14.183722 +45.099998 0.047596 +45.400002 0.095193 +49.5 0.047596 +49.900002 0.047596 +50.900002 0.047596 +53 0.190386 +53.599998 0.190386 +53.983334 0.285578 +55.08421 27.129938 +57.130729 18.277011 +61.099998 0.047596 +64.300003 0.047596 +64.699997 0.047596 +65 0.142789 +65.777778 0.856735 +67.096267 43.360305 +69.096419 37.220371 +70.169997 0.475964 +71.154202 11.327939 +72.049999 0.095193 +72.5 0.047596 +74.099998 0.047596 +74.5 0.047596 +76 0.095193 +76.300003 0.190386 +77.17561 1.951452 +78.976364 20.942408 +81.093146 100 +83.061604 16.611138 +83.900002 0.142789 +84.400002 0.190386 +85.251999 1.18991 +85.75 0.190386 +86.300003 0.047596 +89 0.047596 +89.5 0.047596 +89.900002 0.095193 +91.070792 9.614469 +93.087088 34.650167 +95.037395 89.86197 +95.88182 0.52356 +96.387502 0.380771 +97.277049 2.903379 +97.800003 0.047596 +99.149998 0.095193 +100.599998 0.047596 +102.900002 0.095193 +103.25 0.095193 +103.599998 0.047596 +103.800003 0.095193 +104 0.142789 +105.037984 6.139933 +107.031274 24.654926 +109.065229 35.316516 +109.950001 0.190386 +110.199997 0.095193 +110.599998 0.095193 +110.800003 0.285578 +116.400002 0.047596 +116.599998 0.047596 +117.049999 0.190386 +117.75 0.190386 +118.099998 0.190386 +118.740624 1.523084 +119.096666 2.855783 +119.850002 0.475964 +120.142855 0.666349 +121.056598 16.230366 +121.699997 0.095193 +123.044827 5.52118 +128 0.047596 +128.300003 0.047596 +128.699997 0.047596 +128.949997 0.095193 +130.449997 0.095193 +130.75 0.285578 +131.100006 0.380771 +131.300003 0.142789 +132 0.190386 +133.019999 3.331747 +133.699997 0.047596 +134.300003 0.333175 +135.033333 7.996192 +136 0.095193 +136.5 0.047596 +136.699997 0.333175 +137.057144 0.666349 +142.300003 0.047596 +142.600006 0.047596 +142.899994 0.047596 +143.100006 0.047596 +143.399994 0.095193 +143.75 0.095193 +144.5 0.047596 +144.849998 0.190386 +145.100006 0.190386 +145.300003 0.142789 +145.899994 0.142789 +146.150002 0.285578 +146.399994 0.142789 +147.118606 2.046644 +147.510001 0.475964 +148.199997 0.047596 +149.073809 3.998096 +150.800003 0.047596 +151.349998 0.095193 +157.050003 0.095193 +157.300003 0.047596 +158.550003 0.095193 +158.800003 0.142789 +159.100006 0.237982 +159.600006 0.095193 +160.083338 0.285578 +160.5 0.095193 +160.974999 1.332699 +161.949997 0.095193 +162.971427 0.666349 +163.399999 0.713946 +164.300003 0.047596 +165.199997 0.047596 +165.600006 0.047596 +166 0.047596 +171.699997 0.047596 +172.100006 0.047596 +173 0.142789 +173.374996 0.190386 +173.899994 0.095193 +174.199997 0.047596 +174.399994 0.190386 +174.799998 0.142789 +175.100006 0.237982 +175.349998 0.190386 +176.100006 0.095193 +176.899994 0.047596 +177.300003 0.142789 +177.5 0.095193 +183.399994 0.047596 +184.600006 0.047596 +185.899994 0.047596 +187 0.047596 +187.25 0.095193 +187.5 0.047596 +188 0.047596 +188.5 0.047596 +188.800003 0.142789 +189.419998 0.475964 +190.899994 0.142789 +191.150002 0.095193 +196.050003 0.095193 +201.300003 0.047596 +202.300003 0.095193 +202.5 0.047596 +202.800003 0.095193 +203.080002 0.475964 +203.699997 0.047596 +206.899994 0.047596 +211.600006 0.095193 +213.199997 0.095193 +213.399994 0.047596 +214.5 0.047596 +215.899994 0.142789 +216.449997 0.190386 +217 0.095193 +217.46667 0.285578 +227.800003 0.047596 +228.899994 0.047596 +230.899994 0.095193 +231.300003 0.047596 +231.75 0.095193 +233.5 0.047596 +240.5 0.047596 +243.199997 0.047596 +245.199997 0.047596 +246.800003 0.047596 +249 0.095193 +249.399994 0.095193 +249.600006 0.047596 +257.399994 0.095193 +257.700012 0.047596 +258.200012 0.047596 +260.100006 0.095193 +260.899994 0.047596 +271.899994 0.047596 +273.100006 0.047596 +273.600006 0.047596 +275.299988 0.047596 +277 0.047596 +285.899994 0.047596 +286.799988 0.047596 +287.600006 0.047596 +291.5 0.047596 +294.200012 0.047596 +299 0.047596 +300.600006 0.047596 +300.799988 0.047596 +312.5 0.047596 +313.100006 0.047596 +314.399994 0.047596 +317.799988 0.047596 +318.650009 0.095193 +328.399994 0.047596 +328.799988 0.047596 +329.5 0.047596 +330.600006 0.047596 +353.700012 0.047596 +356.899994 0.047596 +357.200012 0.047596 +379 0.047596 +383.299988 0.047596 +396.5 0.047596 + +# SampleName = Coprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = QYIXCDOBOSTCEI-WXXXDBQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.466000 +# NumPeaks = 295 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.799999 0.019019 +39.200001 0.057056 +39.799999 0.019019 +40.200001 0.019019 +41.025 0.152149 +42.299999 0.019019 +42.929411 0.646634 +50.900002 0.019019 +53 0.057056 +53.5 0.019019 +55.049621 5.020921 +56.072726 0.209205 +57.077555 9.4903 +58.200001 0.019019 +58.700001 0.019019 +59.200001 0.038037 +61.700001 0.019019 +63.599998 0.019019 +65.255555 0.171168 +67.107392 18.01065 +69.069668 28.090529 +71.092841 8.501331 +71.800003 0.038037 +72.099998 0.076075 +72.5 0.019019 +72.850002 0.038037 +73.149998 0.076075 +73.599998 0.019019 +73.800003 0.019019 +75.099998 0.019019 +76.433334 0.114112 +77.115383 0.247242 +77.800003 0.095093 +79.01516 6.523393 +81.075297 64.054774 +83.077047 23.697223 +84 0.114112 +85.120859 3.100038 +86.199997 0.019019 +88.699997 0.019019 +88.900002 0.038037 +89.199997 0.019019 +89.549999 0.038037 +89.900002 0.038037 +91.063935 2.320274 +93.048394 18.352986 +95.03838 100 +97.067115 12.723469 +98.800003 0.038037 +99.099998 0.076075 +101.149998 0.114112 +101.400002 0.019019 +101.599998 0.019019 +102.900002 0.019019 +103.199999 0.057056 +103.5 0.019019 +103.699997 0.038037 +104.099998 0.076075 +105.116866 1.578547 +107.028956 24.039559 +109.065269 61.658425 +111.043457 4.069989 +111.800003 0.019019 +112.400002 0.019019 +112.599998 0.019019 +112.933334 0.171168 +113.400002 0.038037 +115.400002 0.019019 +116.599998 0.019019 +116.900002 0.038037 +117.300003 0.057056 +117.699997 0.057056 +118.124998 0.152149 +119.05909 2.51046 +121.08041 25.047547 +123.058895 18.600228 +124.475 0.076075 +125.14 0.570559 +126.300003 0.019019 +126.900002 0.019019 +127.199997 0.019019 +127.400002 0.038037 +128.600006 0.019019 +128.800003 0.038037 +129.300003 0.057056 +130.199997 0.019019 +130.399994 0.019019 +130.833328 0.114112 +131.928569 0.13313 +133.130392 3.879802 +135.079178 28.680107 +136.17857 0.266261 +136.399994 0.209205 +137.085835 6.713579 +138.5 0.038037 +138.899994 0.038037 +139.300003 0.038037 +142.100006 0.019019 +142.800003 0.019019 +143.300003 0.019019 +144 0.038037 +144.5 0.038037 +144.966666 0.456447 +147.110551 7.930772 +149.101844 22.689235 +149.800003 0.13313 +151.12458 3.404336 +153.199997 0.019019 +153.699997 0.019019 +156.100006 0.038037 +158.100006 0.019019 +159.100006 0.171168 +159.5 0.095093 +159.874996 0.152149 +160.158334 0.228224 +161.048102 3.004945 +163.137542 11.144922 +164 0.019019 +164.199997 0.038037 +165.074471 0.893876 +166.899994 0.019019 +169 0.019019 +170.800003 0.038037 +171 0.019019 +171.199997 0.019019 +172.5 0.038037 +172.699997 0.076075 +172.981817 0.209205 +174.133334 0.228224 +175.075 2.434386 +176 0.038037 +177.167936 3.499429 +178.299998 0.057056 +179.190627 1.217193 +184.100006 0.019019 +185.150002 0.038037 +186.699997 0.057056 +187.17143 0.266261 +187.899994 0.057056 +188.177778 0.171168 +189.173077 8.900723 +191.136365 1.25523 +191.949997 0.038037 +192.199997 0.019019 +193.183505 1.844808 +197 0.019019 +199.150002 0.038037 +199.449997 0.038037 +200.199997 0.019019 +200.699997 0.038037 +201.228572 0.13313 +201.600006 0.038037 +202.139999 0.095093 +202.399994 0.057056 +203.094854 2.586535 +203.825001 0.076075 +204.133336 0.114112 +204.399994 0.038037 +205.149425 1.654622 +207.088888 1.027006 +208.199997 0.019019 +213.199997 0.038037 +214.100006 0.019019 +215.053846 0.247242 +216.168966 1.103081 +217.149152 2.244199 +218 0.019019 +218.299998 0.057056 +219.163158 0.722708 +220.150002 0.038037 +220.937496 0.152149 +221.199997 0.095093 +221.525002 0.152149 +226 0.019019 +228.899994 0.019019 +229.199997 0.038037 +229.699997 0.019019 +230 0.038037 +230.449997 0.038037 +230.899994 0.13313 +231.100006 0.209205 +231.899994 0.019019 +232.199997 0.019019 +232.550003 0.038037 +233.191838 0.931913 +234.199997 0.019019 +234.899994 0.019019 +235.100006 0.076075 +239.399994 0.019019 +240.100006 0.038037 +241.25 0.038037 +242.899994 0.019019 +244.100006 0.019019 +244.399994 0.038037 +244.899994 0.095093 +245.32222 0.342335 +246.100006 0.019019 +246.399994 0.019019 +247.258335 0.456447 +247.507143 0.266261 +248.300003 0.019019 +249 0.038037 +249.299998 0.057056 +249.699997 0.038037 +250.899994 0.019019 +251.300003 0.019019 +252.899994 0.019019 +257.600006 0.057056 +258.200012 0.019019 +258.5 0.057056 +259.299988 0.247242 +259.600006 0.095093 +260.200012 0.057056 +261 0.28528 +262.899994 0.019019 +263.200012 0.076075 +263.700012 0.019019 +264.100006 0.019019 +264.600006 0.019019 +265.100006 0.038037 +266.799988 0.038037 +267.200012 0.019019 +268 0.019019 +270.100006 0.019019 +271 0.019019 +271.299988 0.019019 +272 0.038037 +272.299988 0.038037 +272.799988 0.057056 +273.183345 0.114112 +275.354991 0.380373 +277 0.038037 +277.299988 0.019019 +277.600006 0.019019 +279.349991 0.038037 +280.5 0.019019 +282.299988 0.019019 +283 0.019019 +283.200012 0.038037 +283.399994 0.019019 +285 0.019019 +285.5 0.057056 +286 0.019019 +286.600006 0.019019 +286.949997 0.076075 +287.366659 0.114112 +287.849998 0.076075 +289.527274 0.41841 +292.899994 0.019019 +293.100006 0.019019 +297.100006 0.019019 +299.100006 0.019019 +299.550003 0.038037 +300 0.019019 +300.600006 0.019019 +300.799988 0.019019 +301.050003 0.076075 +301.299988 0.095093 +302.200012 0.019019 +302.5 0.019019 +302.899994 0.019019 +303.299988 0.057056 +303.650009 0.038037 +313 0.019019 +314.5 0.038037 +315.411106 0.171168 +316.100006 0.019019 +316.5 0.019019 +327.200012 0.019019 +327.600006 0.038037 +327.899994 0.019019 +328.100006 0.019019 +328.399994 0.019019 +328.899994 0.019019 +329.299988 0.038037 +329.600006 0.019019 +330.100006 0.019019 +336.899994 0.019019 +340.100006 0.019019 +341.700012 0.019019 +341.899994 0.019019 +342.100006 0.019019 +342.399994 0.019019 +343.25 0.038037 +343.600006 0.019019 +353 0.019019 +353.399994 0.019019 +353.799988 0.019019 +355.700012 0.019019 +355.949997 0.038037 +356.200012 0.057056 +356.399994 0.076075 +356.700012 0.019019 +371.43182 2.51046 +372.299988 0.019019 + +# SampleName = Cholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-JKUMBUQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.451000 +# NumPeaks = 295 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +37.799999 0.017322 +38.599998 0.017322 +39 0.017322 +39.200001 0.034644 +39.400002 0.017322 +40.799999 0.155898 +41.157143 0.485016 +41.75 0.034644 +43.044059 3.499047 +50.5 0.017322 +50.799999 0.051966 +51.099998 0.034644 +51.599998 0.017322 +52.916668 0.103932 +53.200001 0.103932 +53.400002 0.051966 +53.799999 0.155898 +55.048871 16.871644 +56.081249 0.277152 +57.13534 13.23402 +60.599998 0.017322 +63.85 0.034644 +64.350002 0.034644 +64.599998 0.051966 +67.081426 33.76061 +69.079955 38.714706 +71.097549 7.067383 +72.199997 0.017322 +72.400002 0.034644 +72.699997 0.051966 +75.350002 0.034644 +75.699997 0.017322 +76.124998 0.069288 +77.11111 1.247185 +79.008933 15.901611 +81.084373 87.787979 +83.107789 24.909059 +84 0.034644 +84.300003 0.051966 +85.154348 1.593625 +85.850002 0.034644 +87.450001 0.034644 +87.699997 0.017322 +88.950001 0.069288 +91.035755 6.201282 +93.072851 36.878573 +95.038472 100 +97.07623 8.453144 +98.300003 0.034644 +99 0.034644 +100.5 0.034644 +101 0.051966 +101.400002 0.017322 +102.900002 0.069288 +103.299999 0.069288 +103.599998 0.017322 +105.027723 6.998095 +107.022085 27.92309 +109.061069 43.426295 +110.099998 0.017322 +110.5 0.08661 +110.993333 1.039321 +111.305003 0.34644 +111.800003 0.017322 +114.599998 0.017322 +114.800003 0.017322 +115 0.017322 +115.300003 0.034644 +116.199997 0.017322 +116.800003 0.034644 +117.133331 0.103932 +117.5 0.069288 +118 0.121254 +118.241666 0.207864 +119.083556 3.897454 +121.09609 17.720423 +123.075772 11.224667 +123.850002 0.034644 +124.149998 0.034644 +124.775002 0.069288 +125.199997 0.017322 +125.400002 0.017322 +127.900002 0.017322 +128.75 0.034644 +129.100006 0.017322 +129.600006 0.017322 +130 0.017322 +130.300003 0.017322 +131.079999 0.34644 +131.699997 0.051966 +132.116671 0.103932 +133.131314 3.429759 +135.074944 15.624459 +135.800003 0.069288 +136.100006 0.069288 +137.095588 2.355794 +138.899994 0.034644 +139.5 0.017322 +140.5 0.017322 +141.199997 0.017322 +141.699997 0.017322 +142.5 0.017322 +142.699997 0.017322 +143.050003 0.034644 +143.300003 0.017322 +143.600006 0.017322 +145.199997 0.17322 +145.539998 0.17322 +147.12807 3.94942 +148.209998 0.17322 +149.091204 7.483111 +150.349998 0.034644 +151.355554 0.311796 +151.699997 0.017322 +153.300003 0.017322 +153.899994 0.017322 +155.300003 0.017322 +156.899994 0.017322 +157.25 0.034644 +157.75 0.034644 +159.010001 0.17322 +159.300003 0.08661 +161.06949 2.043998 +161.899994 0.051966 +162.100006 0.069288 +163.07014 2.49437 +163.800003 0.017322 +164.199997 0.017322 +164.399994 0.017322 +164.699997 0.051966 +165.060001 0.08661 +165.600006 0.017322 +168.800003 0.034644 +171.199997 0.034644 +171.399994 0.017322 +172 0.017322 +172.300003 0.017322 +172.650002 0.069288 +172.899994 0.051966 +173.199997 0.069288 +173.5 0.017322 +173.800003 0.034644 +174.228572 0.121254 +174.989473 0.658237 +176.300003 0.017322 +176.899994 0.225186 +177.899994 0.017322 +178.600006 0.034644 +179.083338 0.103932 +179.399994 0.069288 +180.399994 0.017322 +182.100006 0.017322 +184.199997 0.017322 +184.949997 0.034644 +185.399999 0.051966 +186.399994 0.017322 +187.107144 0.242508 +188 0.051966 +188.300003 0.034644 +189.114894 1.62827 +189.800003 0.017322 +190.050003 0.034644 +190.399994 0.034644 +191.119998 0.34644 +193.033332 0.155898 +197 0.017322 +197.899994 0.017322 +198.800003 0.017322 +199 0.034644 +199.5 0.017322 +200.150002 0.034644 +201.325001 0.069288 +201.800003 0.034644 +202.199997 0.034644 +203.106667 0.51966 +203.699997 0.017322 +204.799995 0.069288 +205.100006 0.103932 +205.300003 0.069288 +205.525002 0.069288 +206.050003 0.034644 +207.099998 0.069288 +207.399994 0.069288 +209.199997 0.017322 +211.100006 0.017322 +211.300003 0.017322 +213.5 0.017322 +214.600006 0.017322 +214.899994 0.017322 +215.100006 0.034644 +215.399994 0.051966 +215.800003 0.051966 +216.174999 0.069288 +216.399994 0.051966 +217.300003 0.103932 +217.5 0.121254 +218.874996 0.069288 +219.233332 0.103932 +219.899994 0.017322 +221.100006 0.017322 +221.5 0.017322 +221.699997 0.017322 +226.899994 0.017322 +227.150002 0.034644 +229.800003 0.017322 +230 0.017322 +230.600006 0.017322 +230.800003 0.017322 +231.300003 0.08661 +231.899994 0.017322 +232.899994 0.051966 +233.100006 0.051966 +233.474998 0.069288 +234 0.017322 +235.100006 0.017322 +238.699997 0.017322 +239.050003 0.034644 +241 0.017322 +241.650002 0.034644 +242.399994 0.017322 +242.75 0.034644 +243.199997 0.034644 +243.399994 0.034644 +244.399994 0.017322 +245.300003 0.017322 +245.600006 0.034644 +247.100006 0.051966 +247.399994 0.069288 +247.800003 0.017322 +251.100006 0.034644 +251.399994 0.034644 +252.449997 0.034644 +252.899994 0.017322 +254.199997 0.017322 +254.899994 0.034644 +255.299998 0.051966 +256.849991 0.034644 +257.299988 0.034644 +258 0.017322 +258.200012 0.017322 +258.899994 0.034644 +259.266673 0.103932 +261 0.017322 +261.450002 0.103932 +262.600006 0.017322 +263.799988 0.017322 +265.100006 0.017322 +265.299988 0.017322 +266.899994 0.017322 +267.349991 0.034644 +269.100006 0.017322 +271.100006 0.034644 +271.299988 0.051966 +271.700012 0.017322 +272.5 0.017322 +272.899994 0.017322 +273.349991 0.034644 +279.150009 0.034644 +280.299988 0.017322 +283.100006 0.017322 +283.899994 0.017322 +284.399994 0.017322 +284.799988 0.017322 +285 0.017322 +285.25 0.034644 +285.650009 0.034644 +285.949997 0.034644 +287.200012 0.017322 +287.650009 0.034644 +288.949997 0.034644 +289.299988 0.017322 +289.5 0.017322 +292.299988 0.017322 +293.100006 0.017322 +293.5 0.017322 +299.5 0.017322 +300.100006 0.017322 +301.050003 0.034644 +301.399994 0.017322 +303.100006 0.017322 +312.5 0.017322 +313.299988 0.017322 +315.200012 0.017322 +315.5 0.017322 +326.100006 0.034644 +327.5 0.017322 +343.299988 0.017322 +343.600006 0.017322 +353.200012 0.017322 +356.399994 0.034644 +369 0.017322 +369.899994 0.017322 +370.5 0.017322 +370.799988 0.034644 +371.340002 0.17322 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = HVYWMOMLDIMFJA-LBHVWCRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.420000 +# NumPeaks = 271 +# MolecularFingerPrint = 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65.164477 +95.030215 77.669989 +97.077647 4.497751 +98.199997 0.017638 +100.5 0.008819 +100.75 0.017638 +101.099998 0.008819 +101.300003 0.026457 +102.099998 0.09701 +105.025764 79.072229 +107.026007 38.521916 +109.065295 35.576329 +110.183331 0.052915 +111.035555 0.39686 +111.800003 0.008819 +113.5 0.008819 +113.800003 0.017638 +114.199997 0.008819 +114.97193 0.50269 +117.066159 5.785343 +119.033533 39.871241 +121.061129 11.253197 +123.072167 3.580563 +123.850002 0.017638 +124.199997 0.008819 +124.400002 0.008819 +124.900002 0.017638 +125.800003 0.008819 +126.599998 0.017638 +128.100002 0.343946 +129.124309 1.596261 +131.084562 7.540347 +133.079872 17.964547 +135.053676 9.595202 +135.983332 0.052915 +136.25 0.035276 +137.155557 0.39686 +140.874996 0.035276 +141.100006 0.044096 +142.011765 0.149925 +143.023188 1.217039 +145.017537 9.454096 +147.079889 19.119852 +148 0.061734 +149.102439 2.169503 +150.050003 0.017638 +150.399994 0.008819 +150.600006 0.008819 +150.899994 0.044096 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+239.399994 0.008819 +240 0.008819 +240.199997 0.008819 +240.600006 0.008819 +240.800003 0.008819 +241 0.017638 +241.300003 0.044096 +242 0.017638 +243.100006 0.008819 +243.360001 0.044096 +244.899994 0.008819 +245.100006 0.008819 +245.300003 0.026457 +245.5 0.017638 +247.100006 0.008819 +247.600006 0.017638 +251.899994 0.008819 +252.399994 0.008819 +252.600006 0.017638 +252.849998 0.017638 +253.100006 0.008819 +254.100006 0.008819 +254.349998 0.017638 +254.75 0.017638 +255.100006 0.017638 +255.600006 0.008819 +256 0.017638 +256.799988 0.017638 +257 0.017638 +257.299988 0.008819 +257.5 0.008819 +257.799988 0.008819 +258.600006 0.008819 +258.899994 0.026457 +259.150009 0.017638 +259.550003 0.035276 +263.100006 0.008819 +265.100006 0.008819 +265.799988 0.008819 +266.299988 0.008819 +268.200012 0.008819 +268.75 0.017638 +269.25 0.017638 +269.5 0.008819 +269.700012 0.008819 +270.200012 0.008819 +271.100006 0.008819 +271.299988 0.008819 +271.5 0.008819 +273 0.008819 +273.200012 0.017638 +273.399994 0.017638 +277.399994 0.008819 +282.799988 0.008819 +283.299988 0.008819 +284.25 0.017638 +285.100006 0.008819 +285.5 0.017638 +287.349991 0.017638 +289.100006 0.008819 +290.899994 0.008819 +292.299988 0.008819 +298.799988 0.008819 +299.100006 0.008819 +299.399994 0.017638 +301.600006 0.008819 +313.25 0.017638 +313.5 0.008819 +325.600006 0.008819 +327.399994 0.008819 +327.700012 0.008819 +332.899994 0.008819 +337.5 0.008819 +339.600006 0.008819 +340.700012 0.008819 +341.150009 0.017638 +353.399994 0.008819 +369.100006 0.026457 +369.5 0.008819 +369.700012 0.008819 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.431000 +# NumPeaks = 306 +# MolecularFingerPrint = 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+247 0.010908 +247.5 0.010908 +250 0.010908 +252.150002 0.021815 +252.399994 0.010908 +252.800003 0.010908 +253.300003 0.010908 +253.899994 0.010908 +254.300003 0.010908 +254.899999 0.032723 +255.300003 0.010908 +257.200012 0.021815 +257.5 0.04363 +258.600006 0.010908 +259.200012 0.04363 +266.5 0.010908 +266.949997 0.021815 +267.75 0.021815 +268.200012 0.010908 +268.849991 0.04363 +269.150009 0.021815 +269.650009 0.021815 +271.399994 0.010908 +273.200012 0.010908 +273.399994 0.021815 +273.600006 0.010908 +274 0.010908 +275.299988 0.010908 +276 0.010908 +280.899994 0.010908 +282 0.010908 +283.100006 0.010908 +283.5 0.021815 +283.700012 0.010908 +283.899994 0.010908 +284.799988 0.010908 +285.150009 0.021815 +287.100006 0.032723 +287.600006 0.010908 +288.899994 0.010908 +289.600006 0.010908 +291.100006 0.010908 +296.100006 0.010908 +296.399994 0.010908 +297.200012 0.010908 +297.399994 0.010908 +297.600006 0.010908 +298.899994 0.010908 +299.25 0.021815 +299.5 0.010908 +306.700012 0.010908 +309.200012 0.010908 +312.799988 0.010908 +313 0.021815 +313.550003 0.021815 +325.100006 0.010908 +326.5 0.021815 +339.100006 0.010908 +339.299988 0.010908 +341.200012 0.010908 +353.200012 0.010908 +353.449997 0.021815 +367.299988 0.010908 +368 0.010908 +369.399994 0.010908 +369.600006 0.010908 + +# SampleName = Coprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = QYIXCDOBOSTCEI-WXXXDBQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.466000 +# NumPeaks = 306 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.700001 0.033156 +39 0.033156 +39.599998 0.033156 +40.400002 0.033156 +40.599998 0.033156 +41 0.165782 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0.033156 +242.899994 0.033156 +243.300003 0.033156 +243.5 0.033156 +243.899994 0.066313 +244.459998 0.165782 +245.279592 3.249337 +246 0.033156 +246.25 0.066313 +246.600006 0.033156 +247.252173 6.100796 +248.199997 0.066313 +249.244446 0.596817 +250.100006 0.033156 +253.300003 0.033156 +256.5 0.033156 +257.100006 0.099469 +257.299988 0.232095 +258.25 0.265252 +259.263391 3.713528 +260.25 0.066313 +261.312047 8.255968 +262.399994 0.033156 +263.359991 0.331565 +263.700012 0.198939 +264.799988 0.033156 +266.700012 0.033156 +266.899994 0.033156 +267.399994 0.033156 +269.200012 0.033156 +269.399994 0.033156 +271.299988 0.033156 +271.600006 0.033156 +272.399994 0.033156 +273.336657 0.994695 +274.474998 0.132626 +275.321872 4.244032 +276.100006 0.033156 +277.140009 0.165782 +277.5 0.099469 +277.700012 0.033156 +278.899994 0.033156 +279.5 0.033156 +281.299988 0.033156 +282.5 0.033156 +284.799988 0.033156 +285.150002 0.132626 +286.349991 0.066313 +286.974998 0.397878 +287.200012 0.497347 +288.299988 0.033156 +288.5 0.033156 +289.255003 2.65252 +289.899994 0.099469 +292.799988 0.033156 +294.5 0.033156 +296.600006 0.033156 +297.100006 0.033156 +297.700012 0.033156 +299.299988 0.033156 +300.050003 0.066313 +301.21875 1.061008 +301.899994 0.033156 +302.600006 0.033156 +303.120001 0.331565 +303.899994 0.033156 +311.100006 0.033156 +312.899994 0.033156 +313.299988 0.033156 +313.600006 0.066313 +313.799988 0.033156 +314.339996 0.331565 +315.211117 1.193634 +316.299988 0.033156 +316.5 0.033156 +327.299988 0.033156 +328.100006 0.132626 +328.550003 0.066313 +329.299988 0.198939 +329.5 0.099469 +339.100006 0.033156 +339.600006 0.033156 +342 0.066313 +342.449997 0.066313 +342.899994 0.033156 +343.200012 0.033156 +343.5 0.033156 +353.100006 0.099469 +353.299988 0.099469 +353.700012 0.066313 +355.299988 0.033156 +355.5 0.033156 +356.200012 0.232095 +356.481817 0.364721 +357 0.066313 +369.200012 0.033156 +369.899994 0.066313 +371.408047 90.649867 +372.600006 0.099469 + +# SampleName = Epicoprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3 +# InChIKey = QYIXCDOBOSTCEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.471000 +# NumPeaks = 326 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +37.799999 0.038941 +40.299999 0.01947 +41.299999 0.175234 +41.900002 0.01947 +42.846154 0.506231 +43.599998 0.01947 +44 0.01947 +45.25 0.038941 +52.099998 0.01947 +52.799999 0.038941 +53.099998 0.01947 +53.299999 0.038941 +53.775 0.077882 +54 0.058411 +55.079839 4.82866 +57.107059 9.929907 +58 0.01947 +58.25 0.038941 +58.599998 0.01947 +58.799999 0.01947 +63.799999 0.01947 +64.5 0.01947 +64.766668 0.116822 +65.199997 0.058411 +65.400002 0.077882 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+256.100006 0.01947 +257 0.01947 +257.200012 0.038941 +257.399994 0.038941 +257.75 0.038941 +258.299988 0.097352 +258.600006 0.01947 +259.091301 0.447819 +259.525002 0.155763 +260.25 0.038941 +261.195455 0.856698 +262.299988 0.01947 +262.899994 0.01947 +263.100006 0.038941 +263.399994 0.077882 +266.899994 0.01947 +267.200002 0.058411 +268 0.01947 +269 0.01947 +270.899994 0.01947 +271.100006 0.038941 +271.399994 0.01947 +272.299988 0.01947 +273.299988 0.175234 +273.774994 0.077882 +274.5 0.01947 +275.100006 0.46729 +275.5 0.369938 +275.899994 0.038941 +277.399994 0.01947 +280.100006 0.01947 +281.799988 0.01947 +283.299988 0.01947 +283.5 0.01947 +284.799988 0.01947 +285.600006 0.038941 +286 0.038941 +286.200012 0.01947 +286.550003 0.038941 +287 0.097352 +287.5 0.058411 +287.700012 0.038941 +288.200012 0.01947 +289.149998 0.389408 +289.537502 0.155763 +289.899994 0.01947 +291.100006 0.01947 +292.299988 0.01947 +292.700012 0.01947 +292.899994 0.01947 +293.299988 0.01947 +293.600006 0.01947 +295.700012 0.01947 +296.550003 0.038941 +297.399994 0.01947 +298.600006 0.01947 +299.100006 0.01947 +300.949997 0.116822 +301.299988 0.116822 +301.700012 0.01947 +301.949997 0.038941 +302.899994 0.01947 +303.100006 0.058411 +303.299988 0.058411 +303.600006 0.038941 +303.799988 0.038941 +310.5 0.01947 +310.899994 0.01947 +311.5 0.01947 +311.799988 0.01947 +312.799988 0.01947 +313.200002 0.058411 +314.100006 0.01947 +314.299988 0.038941 +315.166677 0.175234 +315.399994 0.116822 +315.899994 0.038941 +317.299988 0.01947 +327.399994 0.01947 +327.899994 0.01947 +328.200012 0.038941 +328.5 0.01947 +329.150009 0.077882 +329.399994 0.01947 +329.600006 0.01947 +330.700012 0.01947 +338.650009 0.038941 +339 0.01947 +341.299988 0.01947 +341.700012 0.01947 +342.100006 0.038941 +343.299988 0.01947 +345.799988 0.01947 +353 0.038941 +353.5 0.01947 +355.25 0.038941 +355.550003 0.038941 +356.224998 0.155763 +358.200012 0.01947 +371.319406 2.609034 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.431000 +# NumPeaks = 242 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000001000010001001000100110100000000111001000000001010101011010110000100111000000000000000000000000000 +56.900002 0.002663 +66.850002 0.005326 +69 0.002663 +70.800003 0.002663 +71.099998 0.002663 +71.400002 0.005326 +79.300003 0.002663 +79.5 0.002663 +80.5 0.002663 +81.099998 0.010651 +81.900002 0.002663 +83.099998 0.010651 +83.5 0.002663 +85.049999 0.010651 +85.450001 0.005326 +91.199997 0.002663 +93.099998 0.007988 +93.599998 0.002663 +94.941177 0.045268 +95.599998 0.005326 +96.300003 0.002663 +96.5 0.002663 +96.699997 0.005326 +97.15 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+327.462498 0.021303 +327.849991 0.005326 +337.299988 0.002663 +339.200012 0.002663 +339.600006 0.002663 +340.25 0.005326 +341.100006 0.007988 +341.600006 0.007988 +341.799988 0.005326 +351 0.002663 +351.200012 0.007988 +351.600006 0.005326 +361.899994 0.002663 +363 0.002663 +365.200012 0.002663 +365.399994 0.002663 +365.899994 0.002663 +366.5 0.010651 +366.700012 0.007988 +369.427401 100 + +# SampleName = TRIPELENNAMINE +# InChI = InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 +# InChIKey = UFLGIAIHIAPJJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6663280000225313 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.18149 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001100110100110010001000101011000101101111001011010111101000000000000000000000000000 +72.0812 4.85872 +91.0547 100 +93.0576 1.56917 +119.0608 68.80734 +120.0688 41.50459 +211.1231 46.31193 + +# SampleName = Testosterone_Propionate +# InChI = InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1 +# InChIKey = PDMMFKSKQVNJMI-PPRDLICTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6591160000652962 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.24308 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000101110100001001111001000100001010111011010110101100111000000000000000000000000000 +57.0335 6.12121 +81.07 2.26829 +83.0494 2.86475 +93.0707 1.68958 +95.086 3.53585 +97.0652 70.72432 +105.07 1.51072 +107.0858 2.23134 +109.0654 49.34959 +119.0857 1.55285 +121.0618 1.32594 +121.1008 3.966 +123.0813 5.12565 +131.0857 1.40946 +133.1006 2.11382 +135.1162 2.39763 +143.0855 1.6031 +145.1015 4.41759 +147.1159 4.45898 +149.132 2.69845 +157.1014 2.85292 +159.1169 4.39246 +161.1319 4.28234 +163.1065 1.45307 +163.1448 5.35477 +171.1169 5.48115 +173.1322 4.24686 +175.1481 16.11234 +177.1285 3.18404 +183.1186 1.949 +185.1324 2.46637 +187.1484 4.43385 +189.1618 7.09608 +197.1329 4.3082 +199.1466 1.18921 +201.1607 2.74575 +211.1489 3.43459 +213.164 3.33777 +215.1444 1.41611 +225.1628 2.63267 +227.1787 1.54767 +229.1833 1.50776 +243.2052 1.79231 +253.1946 38.34442 +255.1725 2.34959 +271.2048 44.98152 +289.2154 22.19512 +345.2424 100 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6685040000036224 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07267 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +53.0143 3.06413 +54.0268 4.63731 +55.0372 1.41677 +56.0483 6.78787 +65.0166 1.14891 +66.0201 17.80376 +67.0282 100 +68.0362 45.05756 +69.007 1.37676 +69.0451 24.04531 +69.992 3.06961 +70.0283 1.05847 +79.0258 7.67586 +80.0272 2.17248 +81.0425 8.34095 +82.0541 2.54888 +83.024 1.01316 +83.0611 4.24265 +92.0228 2.19075 +93.0056 1.17997 +93.03 6.31281 +94.0419 17.01809 +95.0461 6.65083 +107.0339 4.32487 +108.0567 2.66399 +120.0429 1.54888 +121.0477 1.53974 +122.0604 8.2167 +123.0438 4.80724 +148.0348 1.06742 + +# SampleName = Thiethylperazine +# InChI = InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3 +# InChIKey = XCTYLCDETUVOIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6640720000063993 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.18823 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000100000000001000111000110100001000010110001000001101110101110010011000001011000101101111001011010111101000000000000000000000000000 +113.1073 6.78862 +141.1384 38.32753 +239.0763 1.84088 +272.0563 1.83159 +300.0883 1.19222 +400.1878 100 + +# SampleName = Vecuronium +# InChI = InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 +# InChIKey = BGSZAXLLHYERSY-XQIGCQGXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.43183 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000010001000000001000000000110000001011010110001001001100110101111001111001100111011110111111011111111110111000000000000000000000000000 +84.081 8.74165 +86.0963 4.54942 +95.0856 1.27321 +98.0962 8.05181 +100.1118 100 +105.0708 1.40014 +107.0862 1.98637 +121.1014 1.05167 +124.112 5.182 +133.0996 1.24799 +135.1178 1.35883 +140.1062 1.08371 +142.1232 2.6803 +143.0838 1.02699 +145.1015 1.98773 +147.1173 3.40695 +149.132 2.77846 +157.1021 1.16946 +159.1166 2.61759 +161.1334 2.72393 +173.1317 1.20327 +182.1178 3.69734 +190.1579 1.71097 +199.1483 1.35283 +213.1639 1.68643 +253.1934 3.78868 +255.2094 3.8105 +338.2837 46.1895 +356.2943 81.28153 +398.304 27.83913 +416.3136 13.96046 +458.3237 2.379 +497.407 11.44376 +557.428 44.13088 + +# SampleName = Strychnine_N_Oxide +# InChI = InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1 +# InChIKey = ADTDBAKUQAKBGZ-VXJIXCKJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6614359999730368 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.17098 +# NumPeaks = 169 +# MolecularFingerPrint = 000000000000100000100000010001000000000000000000010000001000001001000010001100010010110010010101111111001000111100001111110100111001001111000111111101011111111011111000000000000000000000000000 +55.0185 1.28523 +56.0495 1.65821 +67.0525 1.36269 +68.0486 2.40818 +69.057 1.51744 +70.0654 1.45981 +79.0543 2.49731 +80.0511 3.31489 +81.0667 1.59674 +82.0657 12.91993 +84.0813 1.17627 +91.0545 3.58998 +92.0543 2.10389 +93.0612 10.97434 +94.0351 1.35977 +94.0634 12.12079 +95.0602 4.3507 +96.0815 3.23805 +97.0888 3.94806 +98.0602 1.08022 +105.0665 7.01552 +106.066 7.51345 +107.0732 42.12387 +108.081 25.09605 +109.0887 5.78761 +110.0603 1.59213 +117.0616 7.81005 +118.0659 8.61995 +119.0734 31.84263 +120.0811 100 +121.0887 27.01706 +122.059 6.62671 +122.0967 10.43338 +126.0928 1.80882 +129.0676 2.66943 +130.0655 15.62932 +131.0724 7.91455 +132.0806 13.01214 +133.0799 12.35592 +134.0547 1.36945 +134.0958 27.67789 +135.0669 3.49931 +135.1024 8.0667 +136.0761 37.86691 +137.0834 2.86768 +138.0917 10.70847 +143.0734 27.33979 +144.0809 38.14354 +145.0819 2.01322 +146.0577 2.5972 +146.0748 4.16782 +146.0972 2.6679 +147.0706 5.8245 +148.0753 3.21961 +149.0811 1.12125 +150.0914 1.91793 +154.0667 1.16213 +155.0734 1.58137 +156.0813 6.17643 +157.0878 2.98294 +158.0957 3.12586 +159.0735 1.26187 +160.077 4.29537 +161.0842 26.72507 +162.0926 33.14892 +163.1 9.34532 +167.0742 9.67573 +168.0812 11.79345 +169.0861 4.30306 +170.0955 9.05179 +171.093 6.02121 +172.0773 6.16874 +173.0864 1.14308 +174.0913 1.91947 +175.0977 4.58583 +176.1081 2.03473 +180.0816 6.95866 +181.0889 4.61964 +182.096 7.99139 +183.0695 7.35977 +184.0844 13.77747 +185.0852 3.80821 +186.0911 6.15184 +192.0815 1.52943 +193.089 2.46965 +194.0956 7.2276 +195.0936 2.51268 +196.077 13.71139 +197.0849 8.08514 +198.0912 15.41417 +201.0787 6.24866 +202.0846 1.50453 +204.0824 7.12617 +205.0889 2.97526 +206.0943 6.60058 +207.0999 3.70524 +208.1001 5.97818 +209.0925 7.36284 +210.0947 7.96219 +211.0943 1.71508 +212.1033 5.77686 +213.0847 1.47457 +217.0879 2.59567 +218.0964 5.46181 +219.0981 4.25388 +220.0767 48.65529 +221.0954 11.70739 +222.0932 10.03381 +223.11 4.53665 +224.101 1.83648 +225.0965 1.20901 +228.1004 1.62133 +230.0951 2.57722 +231.1038 1.58137 +232.0901 13.41939 +233.086 21.9456 +234.1006 15.75227 +235.1047 9.60811 +236.1076 6.78193 +237.11 3.7037 +238.0885 3.79284 +240.1233 1.44106 +244.1083 2.84617 +245.094 3.09205 +246.0967 12.13616 +247.1078 9.57277 +248.1099 11.04349 +249.1284 9.46826 +250.106 3.36253 +251.1122 2.0501 +257.0948 1.28784 +258.0997 5.34348 +259.107 4.47672 +260.1076 10.24589 +261.1157 16.56677 +262.1209 10.72845 +263.1463 14.23083 +264.1054 6.44537 +264.1622 1.49301 +265.114 5.13754 +270.0925 1.72276 +271.1033 1.13877 +272.1059 3.52697 +273.1236 4.77486 +274.1185 6.24866 +275.1358 10.01229 +276.1226 8.33871 +277.1174 20.80836 +278.1232 4.00799 +279.125 11.73966 +286.1223 1.6075 +287.1254 3.95113 +288.119 5.20363 +289.1278 8.69986 +290.1329 5.03919 +291.143 11.93484 +292.1438 3.4532 +301.1298 1.03581 +302.1198 1.18826 +303.1461 8.95343 +304.1483 8.37867 +305.1536 19.28692 +306.1389 23.22115 +315.1481 1.6367 +317.1647 2.65099 +319.1438 31.73505 +333.1592 59.13631 +334.1678 64.4844 +351.1702 24.81943 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-XWWYUOLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602199999861114 +# MSLevel = MS2 +# IonizedPrecursorMass = 516.29961 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +126.0223 2.03165 +208.0648 1.19409 +227.1527 1.64768 +319.2421 5.3481 +337.2528 24.66245 +462.2645 100 +480.2766 13.38608 +498.288 2.1962 + +# SampleName = Tenoxicam +# InChI = InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+ +# InChIKey = WZWYJBNHTWCXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6661680000092929 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.02704 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000001000000000011001010000101000001000100111100010100000101110101010000110011111111011001100010100001001110111100110101110110111110101110101111111111000000000000000000000000000 +70.9935 3.94923 +78.0333 28.05802 +86.9927 1.16035 +94.0485 1.18775 +95.0602 98.71072 +96.0439 29.51652 +102.9681 1.91942 +105.0436 1.82192 +110.9895 3.26189 +114.968 5.51894 +116.9858 1.75665 +121.0395 100 +130.9614 4.32474 +142.962 11.99033 +148.0518 1.34005 +158.9558 7.78163 +169.977 2.31346 +174.9512 1.43836 + +# SampleName = Spectinomycin +# InChI = InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3 +# InChIKey = UNFWWIHTNXNPBV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6628920000366634 +# MSLevel = MS2 +# IonizedPrecursorMass = 333.16629 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010000000011001010110010001000000100100001011001100011100010111110110111110111111110111000000000000000000000000000 +333.1614 100 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6605320000119264 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.14443 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +152.0708 14.72228 +170.0815 7.81626 +208.1339 2.00739 +226.1428 100 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6605320000119264 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.14443 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +57.0698 2.16771 +107.0488 4.66343 +109.0649 1.0425 +110.0591 1.19509 +125.0594 16.41472 +135.0437 2.39133 +152.0696 100 +170.0802 1.78694 + +# SampleName = Vecuronium +# InChI = InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 +# InChIKey = BGSZAXLLHYERSY-XQIGCQGXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.43183 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000010001000000001000000000110000001011010110001001001100110101111001111001100111011110111111011111111110111000000000000000000000000000 +557.4271 100 + +# SampleName = Thonizide +# InChI = InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 +# InChIKey = IOYZYMQFUSNATM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.43759 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100001000000000000000000100000000000000010000000010010110000110000001000010100000101001111110101110011111000101011001111101111011011110111111000000000000000000000000000 +121.0667 100 +122.0702 31.69543 +242.1311 5.62123 +243.134 4.89215 + +# SampleName = Strychnine +# InChI = InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 +# InChIKey = QMGVPVSNSZLJIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.666056000000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 335.17607 +# NumPeaks = 113 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100010010110010010001111110001000111100001101110000111001001011000111101101011111111011111000000000000000000000000000 +67.0532 1.89949 +68.0495 1.46004 +69.0309 1.19724 +79.054 2.13926 +81.0698 3.27012 +82.067 1.79193 +91.0546 4.71959 +93.0687 4.74939 +94.0686 2.64183 +95.0523 2.41371 +95.0835 1.7036 +105.0706 1.343 +106.0662 3.49499 +108.0841 6.40477 +109.0626 1.26253 +110.0909 1.26632 +118.0653 2.13926 +121.0676 2.28312 +122.0587 1.82064 +122.0738 2.05852 +122.1053 1.09564 +124.0763 3.19155 +129.0712 7.98429 +130.0653 3.28366 +132.0688 1.7036 +134.0991 2.49418 +144.0797 13.19426 +146.0581 1.25278 +154.0683 2.95584 +155.0756 2.27364 +156.0814 39.8537 +158.0615 3.19697 +162.0897 1.09753 +167.0747 3.43538 +168.0808 9.01653 +169.0828 3.53021 +170.051 1.48876 +170.0739 2.04335 +170.0986 4.07207 +171.0966 3.69277 +172.0941 1.73828 +180.083 4.29694 +181.0859 3.15091 +182.0921 5.48361 +183.0693 3.22406 +184.0769 96.80303 +186.0919 4.90924 +192.084 2.67272 +193.0847 2.10079 +194.0932 15.90626 +196.0754 9.7968 +197.1084 1.4427 +198.0898 8.81333 +204.0842 3.87429 +205.0908 3.02086 +206.0975 5.55405 +207.1051 3.45977 +208.1135 3.99892 +209.0934 2.63614 +210.091 2.49038 +212.0616 1.08588 +212.0863 2.00108 +212.1068 1.78813 +216.0746 1.02655 +217.0895 3.80656 +218.1001 6.35329 +219.1054 3.11569 +220.0868 19.56922 +221.0751 1.16066 +221.1329 1.06855 +222.0927 26.70008 +224.1142 2.55378 +228.082 1.22785 +230.0992 2.04714 +231.104 2.05093 +232.1102 6.14197 +233.0998 3.73611 +233.1232 1.75941 +234.0911 16.50501 +235.1122 1.66161 +236.0958 2.0932 +237.1122 1.87456 +238.0718 1.21837 +244.1086 1.79193 +245.1171 2.51531 +246.0952 6.02276 +248.0939 3.51937 +248.1107 5.19642 +249.1034 1.54457 +250.1024 1.71146 +250.1199 2.7418 +256.1097 1.77269 +257.0817 1.84963 +257.1006 1.13194 +259.0974 1.73449 +260.1158 3.69006 +261.1127 3.46789 +262.1231 9.31455 +263.1134 1.18965 +264.1009 24.09103 +266.1176 5.69222 +272.1068 4.58412 +273.1206 2.48659 +274.1217 3.58169 +278.1352 2.61122 +280.1447 1.23164 +288.1477 1.05527 +289.1337 2.44053 +290.1249 5.21539 +303.1466 1.18179 +306.1392 2.6207 +307.1434 6.23679 +335.1771 100 + +# SampleName = Terbutaline +# InChI = InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 +# InChIKey = XWTYSIMOBUGWOL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6605320000119264 +# MSLevel = MS2 +# IonizedPrecursorMass = 226.14443 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000000010000000100000010000010000100010000000110010000010001100011000001101011010111111011111111111000000000000000000000000000 +57.0696 10.00851 +68.9964 4.57984 +77.0386 4.89846 +79.0542 8.58689 +82.0645 1.81442 +84.0805 4.02286 +91.053 1.46419 +95.0491 1.49459 +97.0642 1.22218 +106.065 2.03575 +107.049 100 +109.0285 1.00036 +109.0639 3.69938 +110.0359 3.66168 +110.0596 9.15359 +123.0433 1.26353 +125.0591 85.18789 +134.0591 3.8441 +135.0431 8.97483 +152.0702 30.87681 + +# SampleName = Terfenadine +# InChI = InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 +# InChIKey = GUGOEEXESWIERI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6644479999522446 +# MSLevel = MS2 +# IonizedPrecursorMass = 472.32167 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100110011011011000011101001101111011011111111111000000000000000000000000000 +436.3001 21.60166 +454.3097 47.70843 +472.3189 100 + +# SampleName = TRIPELENNAMINE +# InChI = InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 +# InChIKey = UFLGIAIHIAPJJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6663280000225313 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.18149 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001100110100110010001000101011000101101111001011010111101000000000000000000000000000 +65.0383 15.01541 +70.0657 1.11287 +72.0812 3.5728 +78.0345 7.39599 +91.0549 100 +93.0584 4.96148 +96.0455 4.99615 +119.0611 66.10169 +120.0688 1.42257 + +# SampleName = Strychnine_N_Oxide +# InChI = InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1 +# InChIKey = ADTDBAKUQAKBGZ-VXJIXCKJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6614359999730368 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.17098 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000100000100000010001000000000000000000010000001000001001000010001100010010110010010101111111001000111100001111110100111001001111000111111101011111111011111000000000000000000000000000 +55.0177 1.27321 +56.0506 2.04018 +65.0382 1.08036 +67.0514 2.99554 +68.0498 3.20536 +69.0587 1.12143 +70.0658 1.44271 +77.0394 3.68899 +78.0418 1.31295 +79.0542 8.89435 +80.0516 6.25744 +81.0317 1.02574 +81.043 1.06652 +81.0655 2.87202 +82.0658 8.21131 +91.055 14.03571 +92.0541 5.69494 +93.0622 16.42857 +94.0351 1.63244 +94.0643 15.47619 +95.0546 3.9747 +96.0822 1.97024 +103.0552 2.87202 +104.0535 2.15923 +105.0686 12.16815 +106.0663 16.29464 +107.0369 1.17068 +107.0728 41.51786 +108.0812 29.97024 +109.0873 3.21577 +110.0616 2.39286 +115.0552 4.19494 +116.0615 2.14286 +117.0621 14.64583 +118.0662 16.57738 +119.0724 20.80357 +120.0811 100 +121.0815 9.9256 +122.0616 9.63095 +122.0976 4.7247 +128.0599 2.09226 +129.0686 8.96131 +130.0659 30.13393 +131.0715 8.07292 +132.0374 1.51786 +132.0803 19.74702 +133.0724 12.54762 +134.056 2.62202 +134.0959 28.33333 +135.0654 1.22411 +135.1035 6.45089 +136.0761 27.12798 +138.0925 4.73661 +142.0656 2.92708 +143.0739 36.25 +144.0813 54.86607 +145.0695 2.51935 +146.0598 3.89435 +146.0926 7.60417 +147.0723 3.44048 +148.0782 4.33929 +153.0721 1.14777 +154.0657 6.93601 +155.0734 5.9122 +156.0813 12.61458 +157.0872 3.17708 +158.0918 3.86905 +159.0712 1.01369 +160.0771 4.10417 +161.0835 7.5253 +162.0919 16.33929 +163.0998 5.37351 +165.0696 1.00089 +166.0653 2.31399 +167.0735 17.05357 +168.0812 25.10417 +169.0844 5.78125 +170.0959 8.64286 +171.0916 7.04613 +172.0765 2.07887 +174.0917 1.18199 +176.1063 1.01235 +179.0744 1.91518 +180.0815 16.4881 +181.0878 5.78125 +182.0946 10.92411 +183.0708 9.18601 +184.0871 11.26488 +185.0869 1.12173 +186.0923 2.12351 +191.0732 3.25893 +192.0811 6.21429 +193.0882 5.71726 +194.0952 11.12649 +195.0919 2.8378 +196.0775 11.41518 +197.0854 4.40476 +198.0917 5.74554 +201.078 1.15268 +204.0815 13.87054 +205.0884 4.8631 +206.0942 13.62798 +207.0978 4.98214 +208.1025 7.15625 +209.0981 5.00744 +210.0935 5.20982 +212.1012 2.80952 +216.0846 1.42277 +217.0895 8.7872 +218.0963 11.31399 +219.0952 6.4375 +220.0794 32.67857 +221.1027 7.75298 +222.0945 6.15923 +223.1139 2.84077 +224.1016 1.17693 +230.0952 5.73363 +231.0995 3.23958 +232.0942 15.68452 +233.093 10.09524 +234.1017 15.3869 +235.1077 5.93452 +236.1062 4.18304 +237.1053 2.19643 +238.0965 1.09122 +242.0951 1.64732 +243.1011 1.54167 +244.1069 4.03274 +245.1037 2.56548 +246.0966 13.48065 +247.1132 7.0744 +248.1091 6.81696 +249.1255 4.94494 +250.0984 1.81845 +256.1033 1.32455 +257.0934 2.16071 +258.0999 5.38542 +259.1072 3.54167 +260.1073 7.14583 +261.1197 5.78274 +262.1196 4.39881 +263.145 5.80952 +264.1094 2.12798 +270.0956 1.41429 +271.1086 1.12232 +272.1058 2.68304 +273.1166 2.97768 +274.113 3.52381 +275.1329 4.15476 +276.1194 3.17708 +277.1279 4.74107 +278.1213 1.37455 +279.1268 1.74405 +286.1189 1.07604 +287.1211 2.24107 +288.1175 1.39583 +289.1331 2.8006 +290.1257 1.15878 +291.1459 2.96131 +303.1454 2.94792 +304.1397 1.12649 +305.1577 3.74702 +306.1384 1.09687 +319.143 5.08036 +333.16 10.69494 +334.1685 1.92262 + +# SampleName = Testosterone_Propionate +# InChI = InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1 +# InChIKey = PDMMFKSKQVNJMI-PPRDLICTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6591160000652962 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.24308 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000101110100001001111001000100001010111011010110101100111000000000000000000000000000 +271.205 1.43846 +345.2411 100 + +# SampleName = 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +# InChIKey = YAPQBXQYLJRXSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6685040000036224 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.07267 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +181.0718 100 +182.074 5.72798 + +# SampleName = Thiethylperazine +# InChI = InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3 +# InChIKey = XCTYLCDETUVOIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6640720000063993 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.18823 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000100000000001000111000110100001000010110001000001101110101110010011000001011000101101111001011010111101000000000000000000000000000 +400.1871 100 + +# SampleName = Vecuronium +# InChI = InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 +# InChIKey = BGSZAXLLHYERSY-XQIGCQGXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.43183 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000010001000000001000000000110000001011010110001001001100110101111001111001100111011110111111011111111110111000000000000000000000000000 +557.4275 100 + +# SampleName = Thonizide +# InChI = InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 +# InChIKey = IOYZYMQFUSNATM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.43759 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100001000000000000000000100000000000000010000000010010110000110000001000010100000101001111110101110011111000101011001111101111011011110111111000000000000000000000000000 +121.0653 100 +122.0692 32.87044 +242.1291 80.2948 +243.1324 65.8495 + +# SampleName = THIORIDAZINE +# InChI = InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 +# InChIKey = KLBQZWRITKRQQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6631680000168672 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.16168 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000100000000001000011000110100001000010110001001001100110101110010011000001011000101101111001011010111101000000000000000000000000000 +55.0543 1.25039 +58.0647 9.51761 +70.0648 9.39615 +84.0804 1.789 +98.0966 100 +126.1278 49.05431 +179.0723 2.43797 +198.0376 1.21586 +199.0445 1.05171 +210.0361 1.66892 +211.0439 7.74076 +212.0531 1.35502 +225.0601 1.52959 +226.0676 12.91168 +243.0156 6.05761 +245.032 1.56516 +258.04 5.17265 + +# SampleName = Streptomycin +# InChI = InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 +# InChIKey = UCSJYZPVAKXKNQ-HZYVHMACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6643119999125702 +# MSLevel = MS2 +# IonizedPrecursorMass = 582.27361 +# NumPeaks = 124 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011001000000001000001000011010111000011101011110000000100100100000011011001100011100011110110110111111111111110111000000000000000000000000000 +57.031 1.09553 +57.0447 1.26156 +57.0542 1.3207 +58.0695 4.07506 +60.0519 8.05914 +61.0371 1.7718 +69.0347 4.91281 +70.0678 10.03033 +71.0664 1.40637 +72.0442 3.89765 +73.0212 1.20773 +73.0436 1.69143 +73.0537 3.41471 +74.0593 29.0144 +80.0485 6.09401 +81.0328 6.56634 +82.0593 2.49128 +84.0482 6.82411 +84.0822 2.27066 +85.0369 14.29113 +86.0604 48.21077 +87.0414 1.36922 +94.0635 3.76876 +96.0661 1.7392 +97.0182 2.58226 +97.0387 5.39575 +97.0525 6.09401 +98.0568 22.16831 +99.0377 1.62168 +99.054 5.29871 +100.0762 6.70053 +101.0374 2.18499 +102.0598 2.49128 +103.0482 2.43215 +104.0623 1.7718 +108.0433 7.69522 +109.0241 4.18271 +109.0382 1.56255 +109.064 3.09249 +110.0587 17.52085 +111.0426 1.61031 +111.0537 2.29265 +112.0703 6.72707 +113.0288 1.7392 +114.0537 10.68992 +115.0551 3.89765 +122.0619 7.88476 +124.0672 2.65732 +125.0458 1.65353 +126.0598 21.53146 +127.0402 4.88021 +127.0742 1.03639 +128.0712 8.05155 +130.1006 2.49128 +132.0467 1.7718 +133.0623 1.7718 +134.0513 1.15997 +136.0715 1.7718 +138.0546 1.7718 +139.0623 4.21456 +140.0708 8.30174 +142.0814 1.67475 +143.0616 2.65732 +144.0682 19.63609 +146.0667 3.01213 +150.0641 2.18499 +151.0476 9.24185 +152.067 5.8787 +156.0635 2.65732 +158.0739 10.43973 +158.1068 1.27748 +160.0917 1.85216 +161.0893 3.32904 +164.0616 2.65732 +168.077 5.57316 +169.0607 1.65353 +170.0801 2.49659 +172.0898 2.00758 +172.1097 1.16528 +174.0732 4.02654 +175.0598 4.57998 +176.0886 25.95906 +179.0996 17.70281 +183.0845 1.67475 +185.0979 5.20773 +186.0842 26.34572 +187.0648 3.35027 +188.0854 3.24261 +191.0957 1.65353 +193.0515 1.7718 +194.0713 1.15997 +199.0901 4.32221 +200.0821 1.65353 +203.1099 15.92873 +204.0939 100 +208.1019 1.38514 +210.0807 1.65353 +211.0743 3.2699 +212.096 1.65353 +217.0896 28.1956 +220.9279 1.65353 +221.121 74.82942 +226.0828 2.65732 +227.1274 2.65732 +229.0959 4.71418 +232.0825 1.67475 +245.1289 5.56179 +246.1165 94.54132 +247.0893 3.20015 +248.579 1.65353 +249.1058 2.55042 +262.0952 3.54359 +263.1392 31.78165 +270.1154 1.65353 +274.0977 1.67475 +279.1234 1.65353 +286.0907 1.7718 +288.1222 4.91281 +302.1381 1.0091 +303.1218 2.65732 +304.1121 1.65353 +346.1366 2.55042 +348.1422 3.43594 +365.1645 4.77862 + +# SampleName = Thiothixene +# InChI = InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- +# InChIKey = GFBKORZTTCHDGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648319999840169 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.17806 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000011000100111100100100000111100101000110100001100011111001100001100111101110110011100000111001101101111001011011111111000000000000000000000000000 +56.0498 1.01241 +57.0574 1.4492 +58.0647 4.78796 +68.0487 4.88864 +69.0569 5.37272 +70.0649 40.53697 +71.0719 1.32818 +72.0812 2.42449 +82.0655 11.25801 +83.0692 8.21418 +84.0803 6.17309 +85.0808 4.74626 +96.081 14.21743 +97.0777 20.65494 +98.0852 64.30387 +99.0929 2.45195 +108.0113 1.04139 +110.089 1.37191 +111.093 14.07505 +112.1006 5.08288 +113.1081 4.98322 +124.0996 1.48581 +125.1084 5.18153 +128.0624 1.09326 +139.1237 18.84471 +140.1313 1.34852 +196.0352 7.27448 +197.043 29.20777 +202.0784 9.35116 +203.0866 21.41768 +204.0948 3.46486 +209.0436 1.98414 +210.0504 9.27998 +211.059 3.0001 +212.0324 1.00376 +213.0378 26.98058 +221.0427 100 +222.0508 8.1674 +223.0575 3.70589 +225.0739 1.47361 +227.0547 1.74819 +234.0508 18.54978 +235.0584 83.12824 +236.0661 59.81898 +237.0744 12.25465 +238.0757 1.42581 +249.064 1.28038 +250.0698 6.56463 +251.0644 4.40862 +253.0686 17.87857 +259.1345 1.38717 +261.004 5.45917 +262.0709 1.01159 +263.0805 1.35361 +264.0847 1.61294 +276.0867 1.74006 +278.0981 1.57632 +291.0982 1.05766 +292.1138 5.04729 +293.1111 2.80281 +304.0471 40.75053 +320.134 1.018 +334.1529 1.65768 +335.1597 1.32411 +344.0795 16.40395 +346.0939 1.76853 +429.1519 1.617 + +# SampleName = THIORIDAZINE +# InChI = InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 +# InChIKey = KLBQZWRITKRQQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6631680000168672 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.16168 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000100000000001000011000110100001000010110001001001100110101110010011000001011000101101111001011010111101000000000000000000000000000 +55.0541 2.94141 +58.0648 10.54282 +70.0649 21.90868 +83.0788 1.22634 +84.0803 3.02371 +96.0812 1.49912 +98.0968 100 +126.1278 20.30178 +167.0733 3.86439 +179.0732 8.29904 +198.0367 1.60729 +199.0442 4.21125 +210.0366 4.26808 +211.0445 15.48697 +212.0524 1.50382 +225.0597 1.06526 +226.0685 12.06153 +230.0098 1.93945 +242.0099 1.41231 +243.0155 3.82716 + +# SampleName = Strychnine +# InChI = InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 +# InChIKey = QMGVPVSNSZLJIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.666056000000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 335.17607 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100010010110010010001111110001000111100001101110000111001001011000111101101011111111011111000000000000000000000000000 +335.1752 100 + +# SampleName = Strychnine +# InChI = InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 +# InChIKey = QMGVPVSNSZLJIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.666056000000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 335.17607 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100010010110010010001111110001000111100001101110000111001001011000111101101011111111011111000000000000000000000000000 +335.1754 100 + +# SampleName = Sulfasalazine +# InChI = InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+ +# InChIKey = OQANPHBRHBJGNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6634520000261546 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.07643 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000011100100111100110101000100111001000000110000100111001000100000100001010111111100110101110110111110101110101111011111000000000000000000000000000 +81.0336 1.81737 +91.0176 5.01283 +93.0435 1.01086 +94.0518 23.97828 +95.0583 2.13919 +105.0441 1.08885 +109.0266 1.16288 +111.0437 3.01876 +119.0123 36.15005 +121.0388 1.09181 +137.0221 13.19842 +139.0534 8.20829 +147.0176 13.73149 +155.0332 16.99901 +157.0063 2.30898 +157.0746 2.04936 +165.0284 24.32379 +167.054 2.70188 +168.063 3.2616 +169.0761 4.93583 +170.0835 1.16881 +185.0696 4.12438 +186.0533 2.1925 +195.0498 4.12438 +196.055 1.19645 +197.0726 2.86673 +211.0517 1.39388 +213.0638 48.57848 +223.0484 44.74827 +224.0556 3.5617 +225.0612 2.72162 +226.059 4.82231 +233.1043 1.34847 +234.0447 1.78677 +239.0431 6.15992 +241.0588 100 +242.0662 7.04738 +243.0782 1.17769 +257.0533 33.23791 +259.071 10.01974 +260.0916 1.14116 +261.1015 2.89733 +273.0479 3.13327 +282.0844 1.09477 +287.0094 3.22902 +287.0799 7.98519 +289.1044 3.47878 +305.0205 2.61402 +315.0851 11.47088 +317.1007 35.83416 +333.0966 9.63376 +335.1088 1.27739 +381.0629 44.56071 +399.0765 2.0997 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6680719999963003 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.08152 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +56.049 1.50941 +57.0442 2.07225 +58.028 1.97086 +65.0375 100 +66.035 2.14026 +67.0284 11.08075 +68.0134 3.70735 +69.0443 1.28233 +70.0521 1.63206 +72.0439 4.25683 +80.0496 43.0844 +81.0448 6.04372 +82.0289 9.55677 +83.0589 1.31633 +84.0331 4.39466 +85.0441 1.58956 +86.0238 1.46205 +89.0718 1.56952 +92.0496 91.56041 +93.0571 5.95628 +94.0395 1.16879 +95.0432 2.78871 +96.0556 1.49848 +98.0527 6.14451 +99.0553 4.99757 +108.0445 71.949 +109.0398 4.08379 +110.0442 15.30662 +111.0198 7.80206 +111.0552 2.40741 +112.0501 1.70674 +113.0565 8.79781 +118.0527 6.30844 +124.0499 5.57681 +125.0579 3.38069 +126.066 4.30298 +140.0446 1.42805 +141.0528 12.20401 +144.0556 4.4323 +145.0626 6.25379 +154.0608 12.69581 +156.0764 7.10383 +172.0539 6.28415 +173.0611 5.0929 + +# SampleName = Salmeterol +# InChI = InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 +# InChIKey = GIIZNNXWQWCKIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6653359999972963 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.28020 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100010011100010000100010000101110000100010011111011000001110011111101111011111011111000000000000000000000000000 +55.0538 8.97827 +79.0544 2.26611 +81.0703 3.06252 +83.086 2.97446 +91.0544 100 +93.0708 1.22684 +98.0966 3.67709 +103.0536 1.93214 +105.0705 14.15555 +107.0858 2.00801 +110.0966 2.14525 +115.054 1.23141 +117.068 3.43157 +119.0477 1.81853 +119.0761 1.15898 +120.0814 2.84255 +121.0648 12.18833 +129.0698 1.29775 +130.0672 3.96111 +131.0496 2.0305 +131.0851 4.8761 +132.081 1.85246 +133.0641 31.24285 +135.0803 19.25658 +145.0643 2.05833 +145.1007 3.94968 +146.0614 2.56348 +147.0697 8.29203 +148.0758 17.1178 +149.0834 5.3374 +150.0909 4.30423 +151.0748 2.19596 +159.0796 1.98132 +160.0759 5.87114 +161.0894 1.1647 +162.0916 5.32215 +171.0765 1.0854 +173.09 1.18033 +230.1535 14.24705 +232.1716 3.66794 +248.1634 1.5467 + +# SampleName = Sulfadimethoxine +# InChI = InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +# InChIKey = ZZORFUFYDOWNEF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6680719999963003 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.08152 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000011000110000000000001000100111100110101000100010011001000110011100110001000100010110001001110111100110101110010111110111100001111111111000000000000000000000000000 +56.0492 1.13641 +65.0377 31.80418 +67.0283 4.50312 +72.0445 2.49945 +80.0496 11.60616 +81.0448 2.45801 +82.029 3.76238 +84.0324 1.92153 +86.0236 1.57682 +89.0713 2.23726 +92.0496 100 +93.0574 3.47745 +95.0485 1.21122 +98.0517 2.84488 +99.0555 4.86615 +108.0443 78.80455 +109.0399 1.48588 +110.0525 10.39971 +111.0195 2.57719 +113.0594 4.04474 +118.053 1.46461 +124.0499 5.6289 +125.0576 6.41731 +126.0659 3.6168 +127.0505 3.95673 +139.0466 1.24239 +140.0441 1.76641 +141.0529 16.38064 +144.0564 1.0154 +145.0637 4.14741 +154.0609 19.80198 +156.011 1.81885 +156.0764 34.69014 +172.057 4.93583 +173.0591 14.92116 + +# SampleName = Sulfasalazine +# InChI = InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+ +# InChIKey = OQANPHBRHBJGNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6634520000261546 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.07643 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000011100100111100110101000100111001000000110000100111001000100000100001010111111100110101110110111110101110101111011111000000000000000000000000000 +381.0658 3.67393 +399.0741 100 + +# SampleName = Thiothixene +# InChI = InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- +# InChIKey = GFBKORZTTCHDGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648319999840169 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.17806 +# NumPeaks = 67 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000011000100111100100100000111100101000110100001100011111001100001100111101110110011100000111001101101111001011011111111000000000000000000000000000 +58.0649 6.67882 +68.0491 1.97222 +69.0575 3.97222 +70.0648 27.74306 +72.0801 2.68229 +82.0654 6.17969 +83.0725 9.80903 +84.0806 5.76736 +85.0853 7.03819 +96.0801 9.1059 +97.078 19.69618 +98.0847 81.37153 +99.0929 5.4592 +110.0871 1.66753 +111.0964 13.69792 +112.1006 6.53038 +113.108 5.80469 +125.108 6.26128 +127.1243 1.26997 +139.1232 24.13194 +140.1314 13.49826 +197.0424 6.18229 +202.0785 1.92361 +203.0872 4.54601 +210.0491 1.73003 +211.0585 1.18924 +213.0369 3.8342 +221.043 15.76389 +222.0506 2.8533 +223.0568 3.37413 +234.0503 2.15191 +235.0583 20.85069 +236.0656 48.60243 +237.0741 8.80208 +238.0809 1.70139 +239.0892 1.36285 +250.0697 3.65625 +251.0802 4.01823 +253.0683 7.97222 +259.1346 1.02691 +261.0025 3.15191 +263.0814 1.24392 +264.084 1.13976 +276.0851 1.55035 +278.0997 5.69965 +290.1 2.02865 +292.1157 28.22049 +293.1105 6.98698 +294.1203 2.61024 +301.0362 1.30729 +304.0465 49.25347 +304.116 1.42969 +306.1228 1.57031 +307.1286 2.11979 +318.0623 1.9158 +320.1354 5.17101 +334.1526 2.79861 +335.1591 42.5434 +336.1682 2.38455 +344.0784 80.92882 +346.0937 12.37847 +381.1089 1.08594 +387.1222 1.03038 +399.1205 3.21354 +401.1374 8.80208 +429.1552 28.24653 +444.1784 100 + +# SampleName = Testosterone_Propionate +# InChI = InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1 +# InChIKey = PDMMFKSKQVNJMI-PPRDLICTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6591160000652962 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.24308 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000101110100001001111001000100001010111011010110101100111000000000000000000000000000 +53.039 1.255 +55.0185 2.88096 +55.0545 2.80657 +57.0339 10.40534 +65.0383 1.37686 +67.0539 11.46229 +69.0327 1.46665 +69.0698 8.40431 +77.0392 10.24885 +79.055 49.40995 +81.0702 39.99487 +83.0498 5.99282 +91.0551 25.7568 +93.0704 13.43253 +94.0431 1.55721 +95.0477 2.42381 +95.0861 9.34838 +97.0655 100 +103.0552 1.68753 +105.0704 22.59364 +107.0472 2.0785 +107.0868 5.18984 +109.0653 99.84607 +115.0538 1.95895 +117.07 4.82555 +119.0861 10.44638 +121.0645 2.83992 +121.1024 1.01796 +123.081 12.51154 +128.0631 2.92458 +129.0718 4.82812 +130.0787 1.30657 +131.0864 5.40277 +133.1013 4.06362 +141.0709 2.45408 +142.079 2.27014 +143.0859 3.85839 +145.1011 4.93073 +147.1155 1.44202 +153.0708 1.42124 +155.0865 1.9959 +157.1019 1.78014 +159.1168 1.95074 +167.085 1.56131 +169.1024 2.0726 +171.1193 1.08209 +181.1038 1.00257 +183.1165 1.06054 + +# SampleName = Strychnine_N_Oxide +# InChI = InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1 +# InChIKey = ADTDBAKUQAKBGZ-VXJIXCKJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6614359999730368 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.17098 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000100000100000010001000000000000000000010000001000001001000010001100010010110010010101111111001000111100001111110100111001001111000111111101011111111011111000000000000000000000000000 +82.0659 1.51238 +94.0658 1.17487 +97.0891 1.19367 +107.0734 5.11191 +108.0817 1.40883 +119.0738 3.83468 +120.0811 7.23665 +121.089 5.80125 +133.0875 1.20531 +134.0964 2.07699 +136.0761 2.9251 +138.0915 2.00537 +143.0741 1.03283 +144.0809 1.46732 +161.0837 4.35691 +162.0921 4.08236 +167.0733 1.13339 +196.0761 1.08982 +198.0913 1.64936 +220.0761 7.08744 +221.0863 1.58759 +222.0926 1.04715 +233.0841 4.44643 +247.1031 1.08594 +261.1139 3.48851 +262.1231 1.46762 +263.1404 1.68756 +264.1077 1.21665 +265.1167 1.15637 +275.134 1.35004 +277.1108 5.21337 +279.1246 2.78036 +289.119 2.0191 +290.1363 1.28797 +291.1391 2.88541 +292.1435 1.02835 +303.1408 1.55506 +304.1548 3.13041 +305.1495 5.094 +306.1369 16.90839 +319.1436 7.50522 +333.1593 15.48791 +334.1659 88.06326 +351.1686 100 + +# SampleName = Vecuronium +# InChI = InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 +# InChIKey = BGSZAXLLHYERSY-XQIGCQGXSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 557.43183 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000010001000000001000000000110000001011010110001001001100110101111001111001100111011110111111011111111110111000000000000000000000000000 +100.1122 11.60871 +338.2843 6.32596 +356.2964 7.05655 +398.306 4.7594 +416.3163 2.38497 +497.4088 4.05339 +557.428 100 + +# SampleName = Thiothixene +# InChI = InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- +# InChIKey = GFBKORZTTCHDGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648319999840169 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.17806 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000011000100111100100100000111100101000110100001100011111001100001100111101110110011100000111001101101111001011011111111000000000000000000000000000 +444.1736 100 + +# SampleName = Tetracycline +# InChI = InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14- +# InChIKey = JYHCQVWYCGHXGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6682720000412701 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.16121 +# NumPeaks = 107 +# MolecularFingerPrint = 000000000000000000001000010000000000000000101000010010000000000001000001010100000001110011111010101010001001010110011000010001100010100100111111110111110111111111111000000000000000000000000000 +58.0654 3.90667 +68.0491 1.20739 +70.0649 4.67989 +84.0447 2.63841 +86.0606 13.86384 +98.0603 97.33995 +123.0058 1.14112 +124.0404 1.74977 +126.0547 26.6321 +139.027 2.51488 +152.0323 1.84626 +154.0499 60.3697 +157.0412 1.2606 +159.0521 1.24887 +159.0832 1.08025 +166.0451 1.00361 +168.0388 1.33093 +172.0625 1.59919 +173.0941 4.89179 +179.0837 1.055 +183.0807 1.07394 +185.0954 1.4202 +187.0753 5.05861 +188.0827 6.45176 +189.0861 1.64337 +194.0459 2.29035 +195.0813 7.32191 +196.0556 1.41163 +197.0762 1.4743 +198.0667 1.27818 +199.0719 1.75654 +201.0375 1.87511 +201.0887 12.70063 +207.0794 1.40667 +211.0748 7.90352 +213.0898 9.99098 +215.0695 2.37647 +219.0779 1.14608 +223.0747 18.73309 +224.0481 1.96619 +225.0831 6.08206 +226.062 26.14968 +227.0692 3.57665 +233.066 1.51217 +235.0758 6.8395 +236.047 4.00541 +237.0707 3.6303 +238.0614 2.52525 +239.0695 16.48332 +240.0719 2.28765 +241.0847 100 +242.0568 16.38413 +243.0638 7.85392 +247.0727 3.38188 +249.0631 2.05275 +250.0636 2.22362 +251.0688 27.26781 +252.0407 24.41389 +253.0789 6.03697 +254.0563 16.46528 +255.0672 1.94364 +257.0784 18.83228 +262.0656 1.01488 +263.0699 12.06943 +265.0798 4.53562 +267.0634 84.67087 +269.0792 98.78269 +273.0533 1.53111 +275.0683 3.95311 +276.0424 3.17133 +277.0736 2.1605 +278.0562 18.91344 +279.065 7.33093 +281.0924 7.97115 +282.0531 2.75473 +283.0623 1.87737 +285.0728 6.27142 +291.063 25.33363 +293.0781 11.90712 +294.0527 3.70604 +295.0602 2.52029 +296.1271 8.6294 +297.0714 5.13977 +303.0645 3.58206 +304.0363 3.00496 +305.0614 1.40757 +306.0503 12.11903 +307.0856 1.12624 +308.0751 1.97205 +309.078 4.81515 +319.0601 11.88007 +321.0744 26.20379 +322.0455 6.23535 +331.071 1.13165 +332.0355 1.20604 +334.0472 36.2624 +336.1182 1.50812 +337.0702 27.93508 +347.0546 3.75879 +349.0699 20.34265 +350.0425 1.33499 +355.0835 1.89089 +364.1177 1.70965 +365.0671 2.77863 +377.0857 3.16727 +392.1131 4.25383 +410.1245 4.16411 + +# SampleName = Strychnine +# InChI = InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 +# InChIKey = QMGVPVSNSZLJIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.666056000000026 +# MSLevel = MS2 +# IonizedPrecursorMass = 335.17607 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000100000010000000000000000000000010000001000000001000000000100010010110010010001111110001000111100001101110000111001001011000111101101011111111011111000000000000000000000000000 +184.0748 6.18131 +220.0735 1.37482 +222.0905 3.68812 +234.0884 1.18506 +248.1099 1.06059 +262.119 1.27713 +264.1015 6.15312 +266.1233 1.06388 +307.1417 1.89291 +335.1727 100 + +# SampleName = THIORIDAZINE +# InChI = InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 +# InChIKey = KLBQZWRITKRQQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6631680000168672 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.16168 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000100000000001000011000110100001000010110001001001100110101110010011000001011000101101111001011010111101000000000000000000000000000 +58.0648 4.92164 +70.0649 3.20892 +98.0968 89.44902 +126.1277 100 +211.0436 2.01163 +226.0668 3.05704 +243.0164 1.41041 +245.0312 1.9163 +258.0392 16.64243 +324.1595 1.29795 +371.1593 3.17822 + +# SampleName = Sufentanil +# InChI = InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3 +# InChIKey = GGCSSNBKKAUURC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648000000382126 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.21074 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000001000000001000011010110100011011010100000001111101101101110011011001101011000101101111001111111111111000000000000000000000000000 +67.0535 2.1935 +69.0695 2.44634 +81.0704 1.09187 +94.0646 2.1439 +96.0808 3.26748 +99.0807 12.19512 +108.0813 5.96585 +109.0904 1.05122 +110.0971 1.97724 +111.0265 75.21138 +126.0914 8.99187 +128.1071 1.86667 +132.0811 16.73171 +140.0535 7.17073 +140.1068 38.53659 +150.091 4.99756 +152.0532 4.48618 +160.1128 1.84553 +177.0635 1.00163 +178.0695 1.41545 +206.0998 30.04065 +224.11 23.8374 +229.1319 1.01626 +238.125 100 +327.152 3.59837 +355.1844 26.38211 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +291.618317 1.049172 +299.140991 2.032023 +478.086304 100 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +386.057587 3.033673 +450.05658 100 + +# SampleName = Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1 +# InChIKey = QPUCGPFRKWVURQ-LEJLMRBJSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1257 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010011000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +74.788269 0.240933 +98.13018 0.143376 +147.044312 1.326347 +175.039444 0.125826 +207.065796 0.569919 +261.07486 0.124232 +286.84137 0.344268 +286.882416 0.179155 +286.956146 0.117332 +286.98468 0.466414 +287.055634 100 +287.101654 0.504874 +287.122711 0.421333 +287.152557 0.133361 +287.241089 0.169153 +287.265472 0.308531 +288.058868 14.064475 +289.060669 1.066156 +291.599915 0.255391 +299.151978 0.458146 +321.096649 0.545693 +322.098358 0.109758 +449.109161 1.176134 +450.111877 0.236287 +464.205078 0.104244 +890.549866 0.120026 + +# SampleName = Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1 +# InChIKey = QPUCGPFRKWVURQ-LEJLMRBJSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1257 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010011000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +74.789345 0.445202 +287.055878 100 +287.116455 0.651887 +288.059052 14.686097 +289.061371 1.207301 +291.612 0.641315 +299.157196 1.017778 +321.096191 0.415933 +449.109283 40.195267 +450.112274 8.287711 +451.115356 1.044063 + +# SampleName = Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1 +# InChIKey = QPUCGPFRKWVURQ-LEJLMRBJSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1257 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010011000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +74.785614 0.199994 +115.053627 0.121368 +119.049393 0.318433 +137.02356 0.55269 +147.044296 2.168292 +148.046707 0.13891 +149.0242 0.144532 +157.065567 0.140093 +175.039352 0.875399 +185.060806 0.156522 +207.065643 2.302316 +208.069977 0.198423 +213.055054 0.625491 +231.066238 0.177944 +241.049149 0.323209 +286.843475 0.225589 +286.955902 0.160056 +286.984467 0.515931 +287.004578 0.234836 +287.055939 100 +287.101929 0.384633 +287.118744 0.444206 +287.265961 0.266558 +288.059113 14.122816 +289.061066 1.222881 +291.614716 0.221935 +299.141174 0.400773 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +450.056641 100 + +# SampleName = Glucoibarin +# InChI = InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 +# InChIKey = LQZALQLZOQQFGM-MMLSCURJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -88.08312800005069 +# MSLevel = MS2 +# IonizedPrecursorMass = 478 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +291.593292 1.274426 +299.136902 2.463911 +414.087036 2.160468 +478.087738 100 + +# SampleName = 24-Ethylepicoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RFCGSYLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 308 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +39.299999 0.112867 +41 0.112867 +41.299999 0.112867 +42.700001 0.056433 +43.275 0.225734 +45 0.056433 +52.299999 0.056433 +55.03125 0.902935 +55.75 0.112867 +56.099998 0.056433 +56.400002 0.282167 +57.076 2.82167 +58.400002 0.056433 +65 0.112867 +67.088462 2.934537 +68.099998 0.112867 +69.079709 7.78781 +69.800003 0.225734 +71.042308 8.803612 +72 0.056433 +72.199997 0.056433 +77.099998 0.3386 +78.099998 0.3386 +78.763637 0.620767 +79.241666 0.677201 +79.724998 0.225734 +81.075439 32.167043 +83.021583 15.688488 +83.950001 0.112867 +85.092233 5.812641 +86.400002 0.056433 +89.699997 0.056433 +90.599998 0.112867 +90.850002 0.225734 +91.149998 0.564334 +91.450001 0.225734 +92 0.056433 +93.125317 4.458239 +93.599998 0.282167 +95.02 56.997743 +96 0.225734 +97.092593 16.760722 +98.099998 0.056433 +98.599998 0.1693 +98.861113 1.015801 +99.123076 0.733634 +100.099998 0.056433 +100.300003 0.056433 +100.599998 0.056433 +102.5 0.056433 +104.960001 0.846501 +106.970213 7.957111 +109.036658 41.873589 +111.069491 9.988713 +112.599998 0.056433 +113.199997 0.1693 +113.5 0.056433 +114 0.056433 +116.699997 0.056433 +117.599998 0.056433 +118.149998 0.112867 +118.699997 0.1693 +119.300003 0.3386 +119.5 0.282167 +119.699997 0.225734 +121.099543 24.6614 +122.024999 1.128668 +123.066667 22.68623 +123.950001 0.112867 +125.026667 5.079007 +126.949997 0.225734 +128.849998 0.225734 +129.699997 0.056433 +130.800003 0.056433 +131.199997 0.112867 +132.100006 0.056433 +132.575005 0.225734 +132.800003 0.395034 +133.188572 1.975169 +133.75 0.3386 +134.218181 0.620767 +135.067038 30.474041 +136.100006 0.3386 +136.399994 0.507901 +137.09155 20.03386 +138 0.056433 +139.145 2.257336 +139.600006 0.056433 +140.699997 0.056433 +141.049995 0.225734 +143 0.056433 +143.600006 0.056433 +144.399994 0.112867 +144.600006 0.112867 +144.899994 0.1693 +145.100006 0.1693 +145.399994 0.112867 +145.899994 0.056433 +146.100006 0.056433 +147.125317 4.458239 +147.800003 0.451467 +149.10775 37.866817 +151.155366 9.988713 +152 0.056433 +153 0.225734 +153.199997 0.056433 +153.399994 0.112867 +154.899994 0.056433 +158.699997 0.112867 +159.100006 0.112867 +159.300003 0.112867 +160.300003 0.112867 +161.152499 4.514673 +163.120791 27.14447 +164.199997 0.056433 +165.165771 8.408578 +166.800003 0.056433 +167.100006 0.056433 +167.399999 0.1693 +169.600006 0.056433 +170.199997 0.056433 +171.399994 0.056433 +172.399994 0.056433 +172.600006 0.056433 +172.849998 0.225734 +173.199997 0.112867 +173.5 0.1693 +173.699997 0.056433 +173.899994 0.056433 +174.100006 0.112867 +175.185002 3.386005 +177.155853 16.873589 +177.899994 0.056433 +178.199997 0.112867 +179.229031 3.498871 +180.100006 0.056433 +181.100006 0.112867 +183.5 0.056433 +184.800003 0.056433 +187 0.056433 +187.25 0.225734 +187.800003 0.056433 +188.100006 0.225734 +189.120229 24.548533 +191.244442 5.079007 +191.800003 0.056433 +192.199997 0.056433 +193.244825 1.636569 +195.5 0.056433 +197.199997 0.056433 +198.600006 0.056433 +198.800003 0.056433 +199.100006 0.056433 +199.300003 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+304.399994 0.056433 +304.899994 0.056433 +305.399994 0.056433 +307.100006 0.056433 +309.5 0.056433 +314.200012 0.056433 +315.183334 0.677201 +315.616674 0.3386 +316 0.056433 +316.200012 0.056433 +316.399994 0.056433 +317.066671 1.354402 +317.471427 1.580135 +319.700012 0.056433 +324.399994 0.056433 +328.200012 0.056433 +328.399994 0.056433 +328.899994 0.112867 +329.399994 1.015801 +330 0.112867 +330.899994 0.056433 +331.150009 0.225734 +331.650009 0.225734 +339.5 0.056433 +341.200012 0.1693 +342.399994 0.056433 +342.600006 0.225734 +343.299998 1.015801 +345 0.056433 +345.700012 0.056433 +354.299988 0.056433 +355.399994 0.112867 +356 0.056433 +357.200012 0.112867 +357.700012 0.112867 +360.899994 0.056433 +363.899994 0.056433 +365.600006 0.056433 +367.100006 0.112867 +367.299988 0.056433 +368.799988 0.056433 +370.600006 0.056433 +371.399994 0.112867 +381.399994 0.112867 +382.899994 0.056433 +384.100006 0.112867 +384.399994 0.3386 +384.799988 0.1693 +396.399994 0.056433 +397.100006 0.056433 +397.849991 0.112867 +398.150009 0.112867 +399.454515 100 + +# SampleName = 24-Ethylepicoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RFCGSYLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 312 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +30.5 0.059666 +33.299999 0.059666 +33.599998 0.059666 +38.200001 0.059666 +40.549999 0.119332 +40.799999 0.059666 +41 0.059666 +41.275 0.238663 +42.099998 0.059666 +42.807693 1.551313 +44.200001 0.059666 +44.900002 0.119332 +50.900002 0.178998 +51.099998 0.059666 +52.900002 0.119332 +53.400002 0.059666 +53.700001 0.059666 +54 0.059666 +54.918422 2.267303 +55.243104 3.460621 +56.074999 0.238663 +57.107843 15.214797 +59.75 0.119332 +61.200001 0.059666 +64.800003 0.059666 +65.300003 0.119332 +65.599998 0.119332 +66.416217 2.207637 +67.093198 17.541766 +69.080258 41.706444 +71.090845 16.945107 +72.300003 0.059666 +75.199997 0.059666 +76.099998 0.119332 +76.300003 0.059666 +76.5 0.119332 +76.933334 0.71599 +78.5 0.596659 +78.955001 4.77327 +81.080017 68.675418 +83.106338 33.890215 +83.900002 0.178998 +85.106383 11.217184 +85.800003 0.059666 +86 0.059666 +86.199997 0.059666 +86.699997 0.059666 +87.099998 0.059666 +90.099998 0.059666 +90.900002 0.536993 +91.257144 0.835322 +91.599998 0.059666 +91.900002 0.536993 +93.080456 18.317422 +95.02685 100 +96 0.119332 +97.049999 16.706444 +98.174997 0.238663 +98.599998 0.059666 +99.016666 0.357995 +99.300003 0.357995 +100.699997 0.059666 +101.099998 0.119332 +101.300003 0.059666 +102.5 0.059666 +102.800003 0.059666 +103.400002 0.119332 +104.300003 0.178998 +104.885002 1.193317 +105.276925 1.551313 +107.05082 29.116945 +109.068295 74.522673 +111.096296 6.443914 +112.300003 0.059666 +113 0.059666 +117 0.059666 +117.300003 0.059666 +118.199997 0.119332 +119.072728 2.625298 +121.030795 36.038186 +123.043843 31.980907 +123.900002 0.119332 +124.199997 0.059666 +125.062162 2.207637 +126.699997 0.059666 +127 0.059666 +127.199997 0.119332 +128.899994 0.059666 +129.100006 0.059666 +130.5 0.059666 +130.950005 0.238663 +131.300003 0.059666 +131.5 0.059666 +132.100006 0.059666 +133.188572 4.176611 +133.737499 0.477327 +135.076114 33.472554 +136.025002 0.477327 +137.046114 11.515513 +137.800003 0.119332 +138.899994 0.178998 +139.199997 0.178998 +142.800003 0.059666 +143.199997 0.059666 +143.5 0.059666 +143.899994 0.059666 +144.399999 0.178998 +145.300003 0.417661 +145.600006 0.059666 +145.899994 0.238663 +147.154387 6.801909 +148.108339 0.71599 +149.164237 35.202864 +150.100006 0.119332 +151.178261 4.116945 +153.300003 0.119332 +153.699997 0.059666 +154.399994 0.119332 +155.449997 0.119332 +156.300003 0.059666 +157.199997 0.119332 +158.912495 0.477327 +159.399994 0.357995 +159.800003 0.238663 +161.096226 6.324582 +163.160115 20.644391 +164.299995 0.238663 +165.088237 2.02864 +167.199997 0.059666 +171.899994 0.059666 +172.800003 0.238663 +175.064384 4.355609 +175.899994 0.178998 +177.212717 10.322196 +178.100006 0.059666 +179.466665 0.71599 +179.899994 0.059666 +181.100006 0.059666 +185.300003 0.059666 +185.5 0.178998 +186.100006 0.059666 +186.600006 0.059666 +187.050003 0.477327 +187.300003 0.178998 +187.5 0.178998 +187.800003 0.178998 +188 0.059666 +189.186153 7.756563 +190.050003 0.119332 +190.300003 0.119332 +191.173686 2.267303 +192.150002 0.119332 +192.625004 0.238663 +192.974998 0.238663 +193.199997 0.417661 +193.399994 0.298329 +194.5 0.059666 +195.199997 0.059666 +197.699997 0.119332 +198.449997 0.119332 +199.100001 0.178998 +200.939999 0.298329 +201.300003 0.178998 +201.5 0.178998 +202.100006 0.178998 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+302.399994 0.059666 +303.299988 0.357995 +304.5 0.059666 +305.200012 0.059666 +305.700012 0.059666 +305.899994 0.059666 +311.399994 0.059666 +313.799988 0.059666 +314.799988 0.059666 +315 0.059666 +315.25 0.119332 +315.5 0.059666 +316.100006 0.059666 +316.299988 0.119332 +316.75 0.119332 +317.266663 0.357995 +317.650009 0.596659 +324.600006 0.119332 +329 0.059666 +329.5 0.178998 +330.600006 0.059666 +331.100006 0.059666 +331.399994 0.059666 +331.600006 0.059666 +341.399994 0.119332 +341.799988 0.059666 +342.200012 0.119332 +342.5 0.119332 +343.100006 0.119332 +343.5 0.477327 +345.100006 0.059666 +356.299988 0.119332 +356.799988 0.119332 +357.299988 0.059666 +367.299988 0.059666 +367.799988 0.059666 +370.399994 0.059666 +370.899994 0.059666 +371.299988 0.059666 +376 0.059666 +381.5 0.059666 +381.799988 0.059666 +384 0.119332 +384.299988 0.238663 +384.700012 0.178998 +384.899994 0.059666 +398.899994 0.596659 +399.45802 7.816229 + +# SampleName = 24-Ethylepicoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RFCGSYLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 318 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +37 0.014203 +41.299999 0.014203 +48.700001 0.014203 +52 0.014203 +53.200001 0.014203 +54.799999 0.014203 +56.983334 0.085215 +66.900002 0.028405 +67.099998 0.014203 +67.300003 0.028405 +68.716665 0.085215 +69.049999 0.085215 +69.800003 0.014203 +70.199997 0.014203 +71.057143 0.198835 +79.199997 0.014203 +80.099998 0.014203 +80.366669 0.085215 +81.008696 0.653316 +81.699997 0.014203 +82.099998 0.014203 +82.400002 0.028405 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0.071013 +125.045715 0.994177 +126.800003 0.028405 +127.25 0.05681 +127.5 0.014203 +127.900002 0.014203 +128.699997 0.028405 +128.949997 0.028405 +129.300003 0.028405 +130.5 0.014203 +132.300003 0.014203 +132.699997 0.014203 +132.949997 0.028405 +133.300003 0.028405 +133.699997 0.014203 +133.949997 0.028405 +135.123158 2.69848 +136 0.085215 +137.131819 1.562278 +138.100001 0.042608 +139.030001 0.568101 +139.5 0.127823 +141 0.028405 +141.399994 0.028405 +143 0.014203 +144.100006 0.028405 +144.949997 0.028405 +145.199997 0.042608 +146 0.014203 +146.699997 0.042608 +147.184617 0.184633 +147.699997 0.014203 +147.899994 0.028405 +149.125744 2.868911 +150 0.071013 +150.300003 0.071013 +151.074243 1.874734 +152.600006 0.014203 +153 0.028405 +153.424995 0.05681 +155.150002 0.028405 +155.5 0.014203 +157 0.014203 +158.100006 0.014203 +158.800003 0.028405 +159.100006 0.014203 +161.147368 0.269848 +161.600006 0.028405 +161.899994 0.028405 +162.199997 0.05681 +163.123528 3.380202 +164 0.014203 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+215.399994 0.11362 +215.83 0.142025 +216.100006 0.085215 +216.450001 0.17043 +217.203128 0.908962 +218.199997 0.014203 +218.992857 0.198835 +219.362499 0.454481 +220.300003 0.028405 +221.217393 0.653316 +222.699997 0.014203 +222.899994 0.014203 +223.399994 0.014203 +225 0.014203 +226.899994 0.014203 +227.300003 0.014203 +229.100006 0.014203 +229.349998 0.05681 +229.899994 0.042608 +230.224998 0.05681 +231.226414 1.505468 +232.300003 0.028405 +232.550003 0.05681 +233.123076 0.369266 +233.759998 0.071013 +234.5 0.042608 +235.268571 1.988354 +236.100006 0.014203 +237.100006 0.014203 +237.5 0.014203 +239.100006 0.014203 +241.300003 0.014203 +243 0.014203 +243.349998 0.028405 +243.849998 0.028405 +244.25 0.028405 +244.699997 0.014203 +245.306581 1.079392 +246.600006 0.028405 +247.33 0.142025 +247.600006 0.071013 +248 0.014203 +248.399994 0.042608 +249 0.156228 +249.432433 0.525494 +251.300003 0.014203 +254 0.014203 +254.874996 0.05681 +255.300003 0.014203 +255.5 0.028405 +256.799988 0.014203 +257.299988 0.028405 +257.600006 0.014203 +258.100006 0.028405 +258.449997 0.028405 +259.247061 1.448658 +260.899994 0.05681 +261.359991 0.284051 +261.899994 0.014203 +262.700012 0.05681 +263.176924 0.369266 +263.700012 0.071013 +264.399994 0.014203 +268.100006 0.014203 +272.200012 0.028405 +272.962498 0.11362 +273.200012 0.099418 +273.60953 0.298253 +274.299988 0.028405 +275.383333 0.596506 +276.200012 0.042608 +276.550003 0.028405 +277.316655 0.085215 +277.625008 0.05681 +278.700012 0.014203 +283.200012 0.014203 +284.799988 0.014203 +285.050003 0.028405 +285.650009 0.028405 +286.5 0.028405 +287.090482 0.298253 +288.200012 0.014203 +288.700012 0.028405 +289.383633 0.781139 +290.5 0.028405 +290.75 0.028405 +291.100006 0.028405 +291.600006 0.028405 +292.899994 0.014203 +293.200012 0.028405 +293.799988 0.014203 +298.200012 0.014203 +298.799988 0.014203 +299.100006 0.042608 +301.112507 0.340861 +303.43111 0.639114 +305 0.014203 +305.600006 0.014203 +307.299988 0.014203 +312 0.014203 +314.299988 0.014203 +314.899994 0.042608 +315.100006 0.071013 +315.299988 0.142025 +316.349991 0.028405 +316.600006 0.014203 +317.444441 0.255646 +324.5 0.014203 +328.5 0.014203 +329.427777 0.255646 +330.5 0.014203 +331.150009 0.028405 +331.5 0.042608 +339.399994 0.014203 +342.700012 0.014203 +343.200012 0.05681 +343.5 0.142025 +344.700012 0.014203 +345.100006 0.028405 +352.5 0.014203 +355.700002 0.042608 +356.299988 0.014203 +356.899994 0.014203 +357.399994 0.014203 +367.100006 0.014203 +367.299988 0.028405 +368.200012 0.014203 +370.299988 0.014203 +371.899994 0.014203 +381.075005 0.05681 +381.600006 0.014203 +382.899994 0.042608 +384.200012 0.042608 +384.5 0.028405 +384.75 0.05681 +385.600006 0.014203 +390.700012 0.028405 +393.600006 0.014203 +395 0.014203 +395.600006 0.014203 +397.5 0.028405 +398.040002 0.071013 +399.415879 100 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.300000 +# NumPeaks = 215 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +33.5 0.004433 +38.974999 0.070928 +39.5 0.008866 +39.799999 0.013299 +41.121429 1.241245 +43.060651 2.99672 +44.799999 0.013299 +45.28 0.04433 +49.049999 0.008866 +49.299999 0.004433 +51.070589 0.150723 +51.700001 0.013299 +52.025 0.017732 +52.299999 0.031031 +53.108536 0.727015 +54.053124 0.141857 +55.068398 8.107988 +56 0.013299 +56.275 0.017732 +57 0.057629 +57.700001 0.004433 +57.900002 0.004433 +58.200001 0.004433 +58.700001 0.004433 +60.900002 0.004433 +61.799999 0.008866 +62 0.004433 +62.5 0.017732 +62.799999 0.013299 +63 0.017732 +65.048512 2.978987 +67.111324 25.210568 +69.070494 3.049916 +70.300003 0.004433 +70.5 0.004433 +70.699997 0.004433 +71.099998 0.017732 +71.300003 0.008866 +72.699997 0.004433 +73.099998 0.004433 +73.300003 0.004433 +73.850002 0.008866 +74.300003 0.017732 +75.199997 0.066495 +77.063161 25.33026 +79.039028 70.946006 +81.106941 28.100895 +82.977143 0.155156 +84.099998 0.004433 +84.649998 0.008866 +85 0.008866 +85.199997 0.004433 +87 0.008866 +87.300003 0.017732 +87.699997 0.022165 +91.061584 100 +93.092599 31.26607 +95.060148 16.774537 +96.400002 0.008866 +97 0.035464 +97.400002 0.008866 +98.099998 0.004433 +98.5 0.004433 +98.800003 0.004433 +99 0.004433 +99.400002 0.004433 +99.900002 0.008866 +100.300003 0.004433 +100.900002 0.039897 +103.050939 3.541981 +105.056102 31.749269 +107.053428 34.400213 +109.099183 3.253835 +109.900002 0.004433 +110.699997 0.008866 +111.300003 0.008866 +111.800003 0.013299 +112.199997 0.004433 +112.400002 0.008866 +112.900002 0.008866 +113.280002 0.04433 +115.066464 16.020924 +117.091854 12.408015 +119.079135 25.113042 +121.077312 28.721518 +122.549999 0.008866 +123.028571 0.031031 +123.400002 0.013299 +123.699997 0.008866 +123.900002 0.004433 +124.099998 0.008866 +124.699997 0.026598 +128.081168 71.225286 +130.111527 9.460059 +131.132371 11.831723 +132.131449 16.464226 +133.15838 1.58702 +133.899994 0.04433 +135.071429 1.582587 +135.699997 0.004433 +136.100006 0.004433 +136.799998 0.013299 +137.5 0.008866 +138.199997 0.017732 +141.119044 13.26802 +143.096981 24.084582 +144.077213 14.318645 +145.089158 27.068002 +147.109738 50.164022 +148.5 0.017732 +148.849998 0.017732 +149.339999 0.04433 +149.699997 0.022165 +150.199997 0.035464 +152.15102 4.778792 +153.117238 8.280876 +155.087154 16.495257 +158.11075 36.040429 +159.100278 25.489848 +161.123207 2.10125 +161.899994 0.008866 +162.300003 0.004433 +162.5 0.004433 +163.113332 0.066495 +165.1 4.858587 +167.1146 4.433017 +168.122581 3.847859 +169.10512 8.311907 +171.075431 68.419186 +173.146897 24.576647 +174.199997 0.004433 +174.399994 0.004433 +175.095919 0.217218 +178.189751 12.111003 +179.141695 7.740048 +181.099029 15.51556 +182.157642 6.844578 +183.166573 6.365813 +185.153461 4.610338 +186.107148 0.062062 +187.009679 0.274847 +187.359089 0.195053 +188.199997 0.004433 +189.170003 0.177321 +191.169388 2.172178 +192.205668 2.18991 +193.172125 7.633655 +195.169103 13.343382 +196.128317 14.903804 +197.168335 11.339658 +199.188312 1.365369 +199.899994 0.013299 +201.050003 0.026598 +202.100006 0.048763 +203.127502 0.177321 +204.089286 0.248249 +204.853569 0.248249 +205.216668 0.585158 +206.121977 0.403405 +207.15894 1.338771 +208.134472 1.427432 +209.148986 5.248692 +211.166162 11.135739 +212.193201 3.12971 +213.099998 0.106392 +213.699997 0.004433 +214.5 0.004433 +215 0.008866 +215.199997 0.004433 +215.5 0.008866 +215.899994 0.017732 +216.224998 0.017732 +217.44 0.110825 +219.113333 0.265981 +221.149999 0.407838 +222.202899 0.305878 +223.155712 2.522387 +224.219107 1.391967 +225.211253 1.73331 +226.181083 0.328043 +227.5 0.004433 +229.800003 0.004433 +231.199997 0.017732 +231.600006 0.008866 +231.899994 0.004433 +232.5 0.013299 +233.113636 0.097526 +233.800003 0.013299 +234.422219 0.039897 +235.082352 0.301445 +236.080005 0.04433 +237.234883 1.524958 +238.166667 0.132991 +239.150001 0.461034 +241.100006 0.008866 +241.300003 0.004433 +243.399994 0.008866 +245.600006 0.004433 +245.800003 0.004433 +246.600006 0.004433 +247.03333 0.026598 +247.5 0.008866 +248 0.004433 +249.100006 0.026598 +249.300003 0.026598 +249.5 0.035464 +250.160001 0.04433 +251.170526 0.421137 +252.188637 0.390106 +264.799988 0.008866 +265.399994 0.008866 +265.700012 0.004433 +266.5 0.013299 +267.233327 0.239383 +316.799988 0.004433 + +# SampleName = beta-Sitosterol +# InChI = InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = KZJWDPNRJALLNS-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.600000 +# NumPeaks = 231 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +40.400002 0.515464 +40.75 1.030928 +41.200001 0.515464 +42.200001 2.061856 +43.2 13.917526 +45.400002 0.515464 +51 0.515464 +53.099998 0.515464 +54 0.515464 +54.400002 2.57732 +55.126 25.773196 +55.5 3.608247 +56.5 3.608247 +57.170491 31.443299 +57.799999 0.515464 +58.049999 1.030928 +65.199997 1.030928 +65.400002 0.515464 +66.099998 0.515464 +67.10408 25.257732 +69.112822 40.206186 +70 1.030928 +70.599998 1.546392 +71.074999 6.185567 +71.418183 5.670103 +71.800003 1.030928 +73 1.030928 +76.800003 2.061856 +77 0.515464 +77.25 1.030928 +77.5 0.515464 +77.800003 1.030928 +78 2.061856 +78.325003 2.061856 +79.015585 39.690722 +79.883335 3.092784 +81.082474 100 +82.199997 1.030928 +83.104083 25.257732 +84.5 0.515464 +84.800003 2.061856 +85.049999 5.154639 +89.75 2.061856 +90 1.546392 +90.993479 23.71134 +91.900002 2.57732 +93.020833 61.85567 +95.085417 98.969072 +96.099998 0.515464 +96.938462 6.701031 +97.400002 3.608247 +97.599998 0.515464 +102.599998 0.515464 +102.800003 0.515464 +103.025 2.061856 +103.5 1.546392 +104.968421 58.762887 +106.099998 1.030928 +106.856524 23.71134 +107.187498 24.742268 +107.900002 2.061856 +109.043902 42.268041 +109.950001 1.030928 +111.049999 1.030928 +111.300003 0.515464 +114.199997 0.515464 +114.900002 0.515464 +115.099998 0.515464 +115.5 0.515464 +116.149998 1.030928 +116.400002 0.515464 +116.800003 1.546392 +117 2.57732 +117.325 4.123711 +117.800003 1.030928 +119.10734 56.185567 +120.199997 0.515464 +121.076667 30.927835 +121.800003 0.515464 +122.049999 1.030928 +122.983334 3.092784 +123.199997 4.639175 +124.199997 0.515464 +127.599998 0.515464 +128.75 1.030928 +129.050003 1.030928 +129.649999 3.092784 +130.990476 10.824742 +131.974998 2.061856 +133.139132 23.71134 +133.699997 1.546392 +134.300003 1.546392 +134.98 20.618557 +135.800003 0.515464 +136.800003 1.546392 +137.100006 0.515464 +141.600006 0.515464 +141.849998 1.030928 +142.300003 0.515464 +142.800003 1.030928 +143.399994 1.546392 +143.600006 1.030928 +143.800003 1.546392 +144.150002 1.030928 +144.750004 4.123711 +145.199997 3.608247 +145.800003 1.030928 +146.316668 3.092784 +147.120002 20.618557 +147.949997 1.030928 +148.349998 1.030928 +148.849998 2.061856 +149.300003 2.061856 +154.699997 0.515464 +154.899994 0.515464 +155.199997 0.515464 +156.699997 0.515464 +157 0.515464 +157.400002 2.061856 +157.899994 1.546392 +158.100006 1.546392 +158.449997 1.030928 +159.066668 6.185567 +159.699997 0.515464 +160.199997 1.546392 +160.399994 1.030928 +160.899994 6.185567 +161.399994 3.608247 +161.600006 1.546392 +162.5 1.030928 +162.899994 1.546392 +163.150002 1.030928 +163.399994 0.515464 +167.600006 0.515464 +168.800003 0.515464 +169.600006 1.030928 +170.300003 0.515464 +170.800003 1.030928 +171.199997 2.57732 +171.800003 0.515464 +172.600006 0.515464 +172.924995 2.061856 +173.600006 1.030928 +174 0.515464 +174.8 2.57732 +175.100006 2.061856 +175.300003 1.546392 +177.5 0.515464 +181.600006 0.515464 +183.100006 0.515464 +183.399994 0.515464 +184.600006 0.515464 +184.800003 0.515464 +185.199997 1.030928 +185.600006 0.515464 +185.899994 0.515464 +186.199997 0.515464 +186.600006 0.515464 +187.300003 2.061856 +187.600006 0.515464 +188.100006 0.515464 +188.399994 0.515464 +189.699997 0.515464 +195.399994 0.515464 +198.399994 1.030928 +198.600006 0.515464 +199.199997 1.546392 +199.5 0.515464 +199.699997 0.515464 +200 0.515464 +200.399994 0.515464 +201.100006 1.030928 +201.5 1.546392 +202.300003 0.515464 +203.699997 0.515464 +213.100006 0.515464 +213.899994 0.515464 +214.199997 0.515464 +214.800003 0.515464 +215.050003 1.030928 +215.349998 1.030928 +215.699997 0.515464 +216.199997 0.515464 +218 0.515464 +220.399994 0.515464 +224.899994 0.515464 +227.600006 0.515464 +227.899994 0.515464 +229 0.515464 +229.199997 1.030928 +229.600006 0.515464 +230.899994 1.030928 +231.600006 0.515464 +233.600006 0.515464 +239.199997 0.515464 +241.949997 1.030928 +242.199997 0.515464 +243.199997 0.515464 +244.100006 0.515464 +244.300003 0.515464 +253.800003 0.515464 +254.899994 0.515464 +256.200012 0.515464 +257 1.546392 +257.299988 0.515464 +257.700012 0.515464 +258.5 0.515464 +259 0.515464 +260.5 0.515464 +266.200012 0.515464 +270.100006 0.515464 +271.299988 0.515464 +271.700012 0.515464 +276.5 0.515464 +281.299988 0.515464 +283.100006 1.030928 +284.349991 1.030928 +287.399994 0.515464 +287.700012 0.515464 +293.5 0.515464 +295.899994 0.515464 +297.100006 0.515464 +298 0.515464 +324.299988 0.515464 +326.200012 0.515464 +337.399994 0.515464 +338.700012 0.515464 +345.600006 1.030928 +354.700012 0.515464 +382.399994 0.515464 +397.100006 1.030928 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.300000 +# NumPeaks = 220 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +38.5 0.002872 +38.900002 0.01436 +39.4 0.008616 +40 0.002872 +40.299999 0.011488 +41.129091 0.31591 +41.799999 0.008616 +43.011297 0.686387 +44.200001 0.002872 +44.900002 0.008616 +45.25 0.005744 +46.799999 0.002872 +51.027273 0.031591 +51.5 0.005744 +51.900002 0.005744 +52.400002 0.008616 +53.168421 0.109133 +54.058332 0.034463 +55.057164 1.883975 +56.200001 0.005744 +56.400002 0.005744 +57.027777 0.051694 +57.700001 0.002872 +58.700001 0.002872 +59.200001 0.002872 +60.950001 0.005744 +61.299999 0.002872 +62.799999 0.002872 +63.099998 0.005744 +63.299999 0.005744 +63.800001 0.008616 +65.094846 0.557151 +67.098919 10.091901 +69.103114 2.398047 +70.599998 0.005744 +71.400002 0.017231 +71.900002 0.002872 +72.300003 0.002872 +72.599998 0.005744 +72.900002 0.005744 +73.300003 0.002872 +73.800003 0.002872 +75.133331 0.017231 +75.400002 0.011488 +77.068077 4.480184 +79.037068 35.84147 +81.108602 19.299253 +82 0.034463 +83.071199 0.358989 +83.699997 0.01436 +84.599998 0.005744 +84.900002 0.002872 +85.400002 0.008616 +85.699997 0.002872 +87.400002 0.008616 +87.599998 0.002872 +87.800003 0.011488 +88.199997 0.011488 +88.5 0.017231 +91.053152 27.610569 +93.092707 24.885123 +95.052479 16.570936 +96.400002 0.005744 +96.800003 0.01436 +97.025 0.022975 +98.900002 0.002872 +99.099998 0.002872 +99.599998 0.005744 +100.400002 0.002872 +100.699997 0.002872 +100.900002 0.002872 +101.149998 0.005744 +101.5 0.008616 +103.191965 0.643308 +105.057915 15.313038 +107.047641 46.145893 +109.106563 7.17691 +110.300003 0.002872 +110.900002 0.002872 +111.124998 0.011488 +112.400002 0.002872 +112.850002 0.005744 +113.199997 0.01436 +113.562499 0.022975 +115.06052 2.429638 +117.096016 4.902355 +119.09494 9.761631 +121.077213 29.465824 +123.099998 0.034463 +124 0.005744 +124.5 0.011488 +125.300003 0.020103 +125.916668 0.051694 +128.083494 14.405514 +129.089458 3.977599 +131.148162 4.531878 +132.136484 3.463527 +133.113277 2.033314 +135.067857 1.608271 +136.100006 0.002872 +136.300003 0.002872 +136.899994 0.005744 +137.5 0.002872 +138.100006 0.002872 +138.600006 0.005744 +138.800003 0.008616 +141.124272 4.638139 +143.097607 11.278001 +145.087292 18.621482 +147.120618 65.605974 +148.399994 0.028719 +149.057141 0.12062 +150.2 0.01436 +151.207547 0.152211 +152.163018 0.761057 +153.114324 2.125215 +155.081133 8.767949 +158.120957 17.705342 +159.109757 30.847214 +161.111852 4.652499 +162.300003 0.002872 +162.899994 0.002872 +163.100006 0.005744 +163.5 0.002872 +164.014289 0.040207 +165.092499 1.148765 +167.150818 1.582424 +168.185365 1.412981 +169.137331 3.831132 +171.071344 100 +173.140595 49.80471 +175.118488 0.683515 +175.800003 0.017231 +178.183445 3.01838 +179.156171 2.699598 +181.107585 4.543366 +182.183726 2.435382 +183.153786 4.816198 +185.140761 8.609994 +187.173757 1.269385 +188.699997 0.025847 +189.083336 0.034463 +189.540002 0.043079 +190.072227 0.051694 +190.399994 0.063182 +191.151666 0.516944 +193.168928 7.153935 +195.197338 4.101091 +196.131718 9.959793 +197.166247 10.959219 +198.222449 1.688685 +199.195076 3.615738 +200.150002 0.022975 +200.5 0.002872 +201.066667 0.068926 +202.100006 0.005744 +202.399994 0.011488 +202.699997 0.002872 +203.199997 0.022975 +203.5 0.008616 +203.899994 0.017231 +205.104877 0.353245 +206.02529 0.249856 +207.154978 1.326824 +209.170866 2.917863 +211.161787 25.192418 +212.19465 5.582998 +213.284617 0.224009 +215.25 0.005744 +215.849998 0.011488 +216.5 0.005744 +216.699997 0.002872 +217.240002 0.01436 +217.5 0.008616 +218.028573 0.020103 +218.300003 0.01436 +218.5 0.011488 +219.105129 0.224009 +221.187963 0.620333 +223.201374 2.50718 +224.169906 1.83228 +225.208678 5.824239 +227.349998 0.005744 +227.600006 0.002872 +229.399994 0.002872 +230.800003 0.002872 +231.199997 0.005744 +231.600006 0.002872 +231.800003 0.002872 +232.349998 0.011488 +232.800003 0.008616 +233 0.011488 +233.275 0.045951 +234.322222 0.077542 +235.160976 0.235497 +235.949997 0.017231 +237.215235 1.470419 +238.347801 0.522688 +239.236768 2.452613 +241.100006 0.002872 +245.199997 0.002872 +246 0.002872 +246.300003 0.002872 +247.264284 0.040207 +248.199997 0.005744 +248.5 0.008616 +249.225001 0.091901 +250.205883 0.097645 +252.18362 1.332567 +253 0.002872 +263.100006 0.005744 +264 0.002872 +264.399994 0.002872 +264.600006 0.002872 +265.337835 0.106261 +267.237069 6.662837 +268.349991 0.005744 +269.200012 0.002872 +277.399994 0.002872 +340.399994 0.002872 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.300000 +# NumPeaks = 238 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +42.700001 0.007937 +43.200001 0.007937 +53.099998 0.007937 +54.900002 0.007937 +55.099998 0.015873 +65.400002 0.007937 +66 0.007937 +66.400002 0.007937 +66.800003 0.039683 +67.074999 0.031746 +67.350002 0.047619 +68.350002 0.015873 +69 0.02381 +69.350002 0.015873 +69.900002 0.007937 +70.199997 0.007937 +71.300003 0.007937 +73 0.02381 +76.699997 0.02381 +77 0.015873 +77.300003 0.015873 +77.5 0.007937 +77.900002 0.007937 +78.300003 0.007937 +79.077777 0.214286 +80.199997 0.039683 +81.081513 0.944444 +82.950001 0.031746 +83.300003 0.02381 +83.800003 0.007937 +84.699997 0.007937 +85.300003 0.015873 +87.199997 0.007937 +89.199997 0.007937 +89.599998 0.007937 +89.800003 0.007937 +90 0.007937 +90.400002 0.031746 +90.844446 0.142857 +93.011905 0.666667 +95.033553 2.412698 +95.950001 0.015873 +97.199997 0.015873 +97.400002 0.015873 +98.950001 0.031746 +101.900002 0.007937 +103 0.02381 +104.099998 0.031746 +104.5 0.02381 +104.843752 0.126984 +105.099998 0.095238 +105.350002 0.142857 +105.900002 0.095238 +107.03352 11.31746 +109.047487 1.420635 +110.300003 0.007937 +110.649998 0.015873 +111.199997 0.007937 +112.699997 0.007937 +114.400002 0.007937 +114.699997 0.007937 +114.900002 0.007937 +115.149998 0.015873 +115.900002 0.007937 +116.099998 0.015873 +116.450001 0.015873 +117.099998 0.031746 +118.5 0.015873 +118.857144 0.055556 +119.244444 0.142857 +119.825001 0.063492 +120.280002 0.079365 +121.087087 4.793651 +121.900002 0.02381 +122.099998 0.007937 +122.949999 0.047619 +123.400002 0.02381 +125.199997 0.02381 +125.400002 0.007937 +126.800003 0.02381 +127.099998 0.015873 +127.599998 0.007937 +127.800003 0.02381 +128.224998 0.031746 +128.5 0.015873 +129 0.02381 +129.899994 0.031746 +130.199997 0.007937 +130.399994 0.007937 +130.720001 0.079365 +131.050003 0.079365 +131.600006 0.007937 +132.100006 0.015873 +132.374996 0.031746 +133.158572 0.555556 +135.081668 0.952381 +136.600006 0.015873 +136.800003 0.007937 +137.100006 0.007937 +138.399994 0.007937 +138.800003 0.007937 +139.199997 0.015873 +140.800003 0.007937 +141 0.007937 +141.949997 0.031746 +142.5 0.015873 +142.974997 0.063492 +143.800003 0.015873 +144.199997 0.031746 +145.01852 0.428571 +145.899994 0.071429 +147.132526 11.468254 +149.199997 0.039683 +151.899994 0.007937 +153.25 0.031746 +154.100006 0.007937 +154.449997 0.015873 +154.983332 0.047619 +155.25 0.079365 +155.5 0.02381 +155.899994 0.007937 +156.899994 0.079365 +157.399994 0.079365 +159.10305 5.206349 +159.849998 0.031746 +161.071579 1.507937 +162.5 0.007937 +163.100006 0.007937 +165.399994 0.015873 +167.100006 0.031746 +167.699997 0.007937 +168 0.015873 +168.199997 0.007937 +168.600006 0.015873 +169.184617 0.103175 +171.03673 22.428571 +173.117405 20.063492 +174.300003 0.015873 +174.699997 0.126984 +175.149999 0.444444 +175.899994 0.007937 +177.899994 0.015873 +178.699997 0.015873 +179 0.02381 +179.449997 0.015873 +180.100006 0.007937 +181.075005 0.031746 +181.349998 0.015873 +182 0.02381 +182.600001 0.02381 +182.899994 0.007937 +183.199997 0.063492 +184.890735 0.428571 +186.100006 0.007937 +186.300003 0.015873 +187.495454 0.174603 +189.100006 0.02381 +189.325001 0.031746 +191 0.007937 +191.399994 0.015873 +192 0.015873 +192.399994 0.007937 +192.600006 0.007937 +192.899994 0.063492 +193.116671 0.047619 +193.399994 0.039683 +193.849998 0.015873 +194.399994 0.007937 +195.5 0.02381 +195.859998 0.079365 +196.100006 0.039683 +196.5 0.015873 +197.169334 1.190476 +198.025002 0.031746 +198.300003 0.02381 +199.172729 0.52381 +200.825001 0.031746 +201.474998 0.031746 +203.800003 0.007937 +204 0.007937 +204.800003 0.007937 +205.199997 0.015873 +205.899994 0.007937 +206.799998 0.02381 +207.174999 0.031746 +207.462498 0.063492 +207.800003 0.007937 +208 0.007937 +208.5 0.007937 +208.900002 0.063492 +209.399994 0.047619 +210 0.071429 +211.12665 6.492063 +211.800003 0.055556 +212.370831 0.190476 +213.150002 0.015873 +213.399994 0.015873 +216.600006 0.007937 +218.800003 0.007937 +219 0.007937 +219.5 0.007937 +219.75 0.015873 +220.600006 0.02381 +220.979999 0.079365 +221.325001 0.031746 +221.600006 0.007937 +222.349998 0.015873 +222.699997 0.031746 +223.483332 0.047619 +224 0.047619 +224.424995 0.031746 +225.231896 0.920635 +226.5 0.031746 +226.699997 0.007937 +231.100006 0.007937 +231.349998 0.015873 +233.75 0.015873 +234.050003 0.031746 +235.100006 0.063492 +235.399994 0.055556 +235.899994 0.007937 +237 0.02381 +237.349998 0.031746 +239.228447 0.920635 +247.600006 0.007937 +248.600006 0.02381 +249.300003 0.150794 +249.546157 0.206349 +250.100006 0.031746 +250.300003 0.015873 +250.625004 0.031746 +251.966665 0.142857 +252.283335 0.142857 +262.600006 0.007937 +264.650009 0.015873 +265.399994 0.047619 +267.227794 100 +270.799988 0.007937 + +# SampleName = 24-Ethylepicoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RFCGSYLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 249 +# MolecularFingerPrint = 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4.835681 +86 0.093897 +90.992857 2.629108 +93.096593 27.558685 +95.035493 100 +97.071296 10.140845 +98.400002 0.046948 +98.699997 0.093897 +99.300003 0.093897 +100.199997 0.046948 +100.900002 0.046948 +101.149998 0.093897 +101.400002 0.046948 +102 0.046948 +105.1 4.225352 +107.021081 26.948357 +109.064592 48.262911 +110.5 0.234742 +111.159999 1.877934 +112.5 0.093897 +115 0.046948 +116.300003 0.046948 +116.599998 0.046948 +117.099998 0.093897 +117.400002 0.093897 +119.057533 3.42723 +119.760001 0.469484 +121.08159 22.441315 +123.026033 11.361502 +124 0.093897 +124.699997 0.046948 +125 0.140845 +125.400002 0.093897 +127.199997 0.046948 +128 0.046948 +129.100006 0.046948 +129.899994 0.046948 +130.100006 0.046948 +130.5 0.046948 +130.799998 0.140845 +131.199997 0.234742 +131.800003 0.046948 +133.197826 4.319249 +134 0.328638 +135.10276 15.305164 +135.800003 0.187793 +136 0.234742 +136.25 0.187793 +137.213334 2.816901 +138.899994 0.046948 +141.100006 0.046948 +142.699997 0.046948 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0.046948 +359.100006 0.046948 +361.799988 0.046948 +373.100006 0.046948 +384.799988 0.046948 +397.700012 0.046948 +399.25 0.187793 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 334.8152000000084 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.400000 +# NumPeaks = 218 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +36.900002 0.003893 +38.099998 0.001947 +38.900002 0.013627 +39.200001 0.019467 +39.700001 0.003893 +40.099998 0.001947 +40.799999 0.007787 +41.025 0.007787 +41.599998 0.001947 +41.799999 0.001947 +43.128846 0.10123 +44.400002 0.001947 +49.5 0.001947 +49.799999 0.001947 +50.099998 0.007787 +51.161111 0.070083 +51.599998 0.00584 +51.900002 0.007787 +53.147619 0.163526 +55.050652 2.390593 +56.400002 0.001947 +56.700001 0.003893 +57 0.001947 +57.299999 0.003893 +59 0.00584 +60.599998 0.001947 +60.799999 0.001947 +61.099998 0.003893 +62.1 0.015574 +63.029167 0.093443 +65.080118 4.621554 +66.5 0.007787 +66.719998 0.019467 +67.211111 0.052562 +69.042771 3.554742 +69.916668 0.01168 +70.283335 0.01168 +71.023611 0.140165 +72.300003 0.001947 +73.300003 0.001947 +73.833336 0.01168 +74.240001 0.009734 +74.5 0.00584 +74.841669 0.023361 +75.159998 0.029201 +75.699997 0.013627 +77.066077 1.319888 +78.99054 0.144059 +79.405557 0.035041 +81.057264 4.354851 +82.300003 0.003893 +83.155554 0.017521 +83.699997 0.001947 +84 0.003893 +84.300003 0.001947 +84.599998 0.001947 +84.800003 0.003893 +85.049999 0.003893 +85.400002 0.001947 +85.950001 0.003893 +86.5 0.001947 +86.900002 0.009734 +87.199997 0.00584 +87.400002 0.00584 +89.081866 2.211494 +91.049038 46.106525 +93.070029 2.663137 +94.982469 0.299798 +96.025 0.007787 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+159.032812 0.622956 +159.868747 0.031148 +161.023286 0.142112 +161.800003 0.029201 +163.143478 0.26865 +165.078696 2.686497 +166.046153 0.10123 +167.155738 0.237502 +169.060934 3.338654 +171.051318 16.691325 +172.853847 0.050615 +173.724998 0.007787 +175.036385 1.701448 +175.900002 0.007787 +176.25 0.003893 +176.550003 0.003893 +177.257141 0.027254 +177.799998 0.035041 +181.087606 70.933266 +182.104945 4.960287 +184.091394 9.274256 +185.076598 2.162825 +187.081517 0.821523 +187.800003 0.001947 +188.199997 0.001947 +188.944896 0.09539 +189.314813 0.105124 +190.399994 0.001947 +190.715384 0.025308 +191.214813 0.052562 +192.099997 0.046722 +193.035296 0.066189 +194.000001 0.056455 +194.399994 0.013627 +197.111777 9.422208 +199.11324 91.280564 +201.094118 0.132378 +202.600006 0.001947 +204.199997 0.003893 +205.699997 0.00584 +205.899994 0.003893 +206.100006 0.001947 +206.600006 0.01168 +206.899994 0.01168 +207.362497 0.015574 +209.098905 8.534496 +210.151051 3.332814 +211.070687 2.550226 +212.072046 2.158932 +213.102603 0.747547 +214.100006 0.007787 +214.899994 0.00584 +215.166672 0.01168 +215.5 0.001947 +215.899994 0.001947 +217 0.001947 +219.11466 0.371827 +219.959998 0.019467 +220.439997 0.029201 +220.800003 0.001947 +221.25 0.01168 +221.899994 0.003893 +223 0.013627 +223.199997 0.013627 +223.937496 0.031148 +224.25625 0.031148 +227.139722 37.334527 +228.949997 0.003893 +229.449997 0.003893 +231.600006 0.001947 +232.5 0.001947 +233.800003 0.003893 +234 0.001947 +234.199997 0.001947 +234.399994 0.003893 +234.600006 0.001947 +234.899994 0.001947 +235.100006 0.001947 +235.300003 0.009734 +237.108245 22.099361 +239.075005 0.007787 +239.399994 0.001947 +240.107142 0.109017 +241.100006 0.001947 +244.399994 0.001947 +245.800003 0.001947 +247.800003 0.001947 +248.699997 0.001947 +248.899994 0.003893 +249.100006 0.001947 +249.600006 0.001947 +249.800003 0.003893 +250.399994 0.00584 +250.699997 0.001947 +250.899994 0.003893 +251.199997 0.003893 +251.449997 0.003893 +251.799995 0.007787 +252.360001 0.009734 +255.148785 100 +257.050003 0.003893 + +# SampleName = beta-Sitosterol +# InChI = InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = KZJWDPNRJALLNS-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.600000 +# NumPeaks = 304 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +45.049999 0.408998 +54.700001 0.613497 +54.900002 0.408998 +55.299999 0.204499 +56 0.204499 +56.5 0.204499 +56.900002 0.613497 +57.099998 0.817996 +57.400002 0.817996 +66.400002 0.408998 +66.800003 0.408998 +67.124998 0.817996 +67.450001 0.408998 +69.340001 2.04499 +70.5 0.817996 +70.900002 1.840491 +71.341669 2.453988 +76.900002 0.204499 +77.099998 0.204499 +78.5 0.204499 +78.699997 0.204499 +79 0.204499 +79.300003 0.408998 +79.699997 0.408998 +79.900002 0.408998 +80.099998 0.204499 +81.103449 11.860941 +81.800003 0.408998 +82.099998 0.204499 +82.936364 4.498978 +83.800003 0.408998 +84.199997 0.408998 +84.699997 1.226994 +84.92143 2.862986 +85.300003 1.431493 +89 0.204499 +90 0.204499 +90.699997 0.408998 +91.099998 0.613497 +93.02 2.04499 +94.199997 0.408998 +95.015386 10.633947 +95.800003 0.408998 +96.400002 0.613497 +97.142857 5.725971 +97.900002 0.408998 +98.900002 0.613497 +99.300003 0.204499 +99.5 0.408998 +103 0.204499 +103.400002 0.204499 +104.875 3.271984 +105.300003 1.226994 +106.049999 0.408998 +106.5 0.817996 +107.099998 2.658487 +108.4875 1.635992 +109.072972 15.132924 +111.049999 3.271984 +111.800003 0.204499 +112.450001 0.408998 +112.950001 0.817996 +113.199997 0.817996 +117.300003 0.204499 +118.300003 0.204499 +118.699997 1.022495 +119.099999 5.112474 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1.022495 +255.5 0.204499 +255.833328 1.226994 +256.399994 0.613497 +257.271423 5.725971 +257.899994 0.408998 +258.200012 0.204499 +259.600006 0.408998 +259.899994 0.204499 +261.308696 4.703476 +262.899994 0.408998 +263.100006 0.408998 +269.200012 0.204499 +270.399994 0.204499 +270.899994 0.204499 +271.299988 0.817996 +271.525002 0.817996 +272.700012 0.204499 +273.100006 0.204499 +273.316655 1.226994 +273.675011 0.817996 +273.899994 0.408998 +274.600006 0.204499 +274.899994 0.204499 +275.299988 1.226994 +275.577783 1.840491 +276 0.204499 +283.200012 0.408998 +284 0.408998 +284.299988 0.204499 +285.100006 1.022495 +285.433329 1.226994 +286.100006 0.204499 +287.235718 5.725971 +288.600006 0.408998 +289 0.204499 +289.399994 0.613497 +289.700012 0.408998 +295.200012 0.204499 +297.399994 0.204499 +298.200012 0.204499 +299 1.022495 +299.283325 1.226994 +299.583338 1.226994 +301.050003 2.04499 +301.437496 1.635992 +302.899994 0.204499 +303.299988 0.408998 +311.299988 0.204499 +311.899994 0.204499 +313.399994 0.408998 +313.600006 0.408998 +315 1.635992 +315.255554 3.680982 +315.5 1.431493 +316.100006 0.204499 +317.200012 0.204499 +318 0.204499 +324.600006 0.204499 +327 0.204499 +327.200012 0.408998 +327.5 0.817996 +329.100006 0.408998 +329.299988 0.204499 +329.5 0.408998 +337.799988 0.204499 +339.5 0.204499 +340.299988 0.204499 +341.200012 0.408998 +341.583338 1.226994 +341.799988 0.204499 +353.299988 0.204499 +354.5 0.613497 +355.200012 0.204499 +355.5 0.204499 +355.799988 0.204499 +361.600006 0.204499 +369.200012 0.204499 +369.5 0.204499 +379.299988 0.204499 +379.700012 0.204499 +382.374992 0.817996 +382.650009 0.408998 +382.899994 0.204499 +396.200012 0.408998 +397.402456 100 +398.5 0.408998 +399.399994 0.204499 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 334.8152000000084 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.400000 +# NumPeaks = 194 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +36.799999 0.003588 +37 0.007175 +37.900002 0.003588 +38.599998 0.017939 +38.976924 0.09328 +39.400002 0.017939 +40.299999 0.003588 +40.599998 0.014351 +40.99 0.071754 +41.400002 0.021526 +41.700001 0.010763 +43.042 0.35877 +43.85 0.007175 +45.5 0.003588 +49.099998 0.003588 +49.900002 0.007175 +51.166666 0.075342 +52.099998 0.010763 +53.078355 0.828759 +55.033644 5.001256 +55.900002 0.010763 +56.200001 0.014351 +56.775 0.014351 +57.200001 0.007175 +58.900002 0.017939 +59.099998 0.003588 +59.299999 0.003588 +59.700001 0.003588 +60.599998 0.003588 +61.4 0.014351 +61.700001 0.003588 +63.222223 0.322893 +65.067661 25.494206 +66.300003 0.025114 +66.933334 0.086105 +69.032436 5.862304 +71.016667 0.279841 +71.699997 0.007175 +71.900002 0.007175 +72.800003 0.003588 +73 0.003588 +73.733335 0.021526 +75.015219 0.165034 +75.5 0.025114 +77.066895 5.245219 +78.030904 2.461163 +81.059777 18.605819 +82.8 0.035877 +83.5 0.010763 +84.099998 0.003588 +84.800003 0.003588 +85 0.003588 +85.599998 0.003588 +85.900002 0.007175 +86.199997 0.003588 +86.5 0.010763 +87.669229 0.04664 +89.094803 4.556381 +91.052291 100 +93.029509 4.376996 +94.400002 0.064579 +94.978102 0.491515 +96.128569 0.025114 +96.400002 0.003588 +97.099998 0.010763 +98.850002 0.014351 +99.300003 0.003588 +100.066666 0.021526 +101.058491 0.380296 +103.077402 1.905069 +104.996744 7.713558 +105.989765 5.959172 +107.016327 1.406379 +109.025926 4.262189 +110.037499 0.028702 +110.880001 0.089693 +111.199997 0.032289 +111.400002 0.021526 +111.900002 0.003588 +112.300003 0.003588 +112.649998 0.007175 +115.060879 6.529616 +116.131035 0.62426 +119.039491 9.729846 +121.018255 5.38514 +122.5 0.007175 +123.035294 0.060991 +123.699997 0.007175 +123.900002 0.003588 +124.099998 0.014351 +125 0.035877 +125.199997 0.043052 +128.072195 29.907079 +129.064556 7.875004 +131.099357 10.049152 +133.070231 2.482689 +134.079073 5.108887 +137.022716 50.981236 +139.109334 0.538155 +141.111692 4.664012 +143.078015 4.373408 +145.027175 4.330356 +147.051515 2.367883 +148.199997 0.043052 +149.01094 2.558031 +152.095362 54.769849 +153.078973 35.285043 +155.056969 2.651311 +157.092673 6.952965 +158.080952 0.150683 +159.108697 0.412586 +159.977776 0.064579 +160.399994 0.021526 +160.7875 0.057403 +161.238888 0.064579 +162.199997 0.043052 +163.058526 0.778531 +165.117022 1.517598 +166.018183 0.078929 +168.124309 0.649374 +169.046006 4.850572 +171.057671 8.136907 +172.100006 0.053816 +172.699997 0.010763 +173.216666 0.086105 +174.100006 0.017939 +175.04837 1.320274 +175.899994 0.003588 +176.299998 0.010763 +176.899994 0.014351 +177.399994 0.007175 +178.290002 0.035877 +181.086085 56.721558 +184.091008 10.533491 +186.200003 0.04664 +187.082953 0.631435 +188.566671 0.021526 +188.937496 0.057403 +189.899994 0.003588 +190.25 0.007175 +190.600006 0.003588 +191.142857 0.050228 +192.013334 0.053816 +192.777778 0.032289 +193.366664 0.021526 +194.042858 0.025114 +197.109935 11.555986 +199.115025 23.639364 +201 0.053816 +205.600006 0.007175 +206.199997 0.003588 +206.699997 0.010763 +207 0.003588 +208.183335 0.301367 +209.084164 3.670218 +210.10499 1.725684 +210.986209 0.416173 +212.113534 0.954329 +213.111701 0.337244 +213.949997 0.007175 +214.650002 0.007175 +215.100006 0.003588 +215.399994 0.003588 +218.399994 0.003588 +219.018071 0.297779 +219.800003 0.021526 +220.800003 0.010763 +221 0.007175 +221.199997 0.014351 +221.399994 0.007175 +222.399994 0.007175 +222.899994 0.010763 +223.199997 0.003588 +223.399994 0.003588 +223.650002 0.007175 +223.941663 0.043052 +224.374996 0.028702 +225.17546 1.169591 +226.166523 1.671869 +227.145332 6.917088 +228.199997 0.003588 +230 0.003588 +232.100006 0.003588 +234.800003 0.003588 +237.156991 4.746529 +238.099998 0.028702 +238.600006 0.014351 +238.849998 0.007175 +239.650002 0.007175 +239.899994 0.003588 +240.300003 0.014351 +253.109522 0.150683 +255.159606 5.826427 +256.5 0.007175 + +# SampleName = beta-Sitosterol +# InChI = InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = KZJWDPNRJALLNS-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.600000 +# NumPeaks = 341 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +40.900002 0.60241 +41.099998 0.60241 +42.700001 1.807229 +43.5 1.204819 +44.900002 0.60241 +54.699999 3.614458 +55.299999 1.204819 +55.549999 1.204819 +55.799999 0.60241 +56 0.60241 +56.200001 0.60241 +57.2 10.240964 +57.5 3.012048 +65.300003 0.60241 +66.400002 1.204819 +66.800003 4.216867 +67.3 6.024096 +67.699997 0.60241 +67.900002 1.204819 +68.099998 1.807229 +68.599998 6.024096 +69.105555 21.686747 +69.900002 0.60241 +70.224998 2.409639 +71.136363 13.253012 +72.199997 0.60241 +72.800003 0.60241 +73.199997 1.204819 +73.599998 0.60241 +77.900002 0.60241 +78.199997 0.60241 +78.5 1.204819 +79 1.807229 +79.300003 1.807229 +79.5 0.60241 +79.699997 0.60241 +79.950001 1.204819 +81.101887 63.855422 +82 1.204819 +82.400002 1.204819 +83.400002 9.036145 +84.875002 9.638554 +85.300003 9.036145 +90.049999 1.204819 +90.5 0.60241 +91.174999 4.819277 +92.099998 1.204819 +92.300003 0.60241 +92.5 3.012048 +92.872224 10.843373 +93.171426 8.433735 +93.400002 7.228916 +93.75 1.204819 +95.074193 74.698795 +97.263159 11.445783 +99 1.204819 +99.300003 1.204819 +103.199997 0.60241 +104.149998 2.409639 +104.5 3.012048 +105 25.903614 +105.800003 1.807229 +106 3.012048 +106.199997 1.807229 +107.203508 34.337349 +107.599998 3.012048 +108.099998 4.216867 +109.098612 86.746988 +109.900002 0.60241 +110.149998 1.204819 +110.5 0.60241 +110.900002 6.626506 +111.215384 15.662651 +111.599998 0.60241 +111.900002 0.60241 +112.099998 0.60241 +113.099998 0.60241 +113.400002 0.60241 +116.800003 1.204819 +117.400002 0.60241 +117.599998 0.60241 +117.800003 0.60241 +118.300003 1.807229 +118.973333 36.144578 +119.599998 3.012048 +119.800003 3.614458 +120.099998 1.807229 +121.1125 28.915663 +121.699997 0.60241 +122.099998 1.204819 +122.946666 36.144578 +124.099998 0.60241 +124.400002 0.60241 +124.699997 1.204819 +124.900002 3.012048 +125.149998 1.204819 +125.400002 0.60241 +127.800003 0.60241 +128.100006 0.60241 +128.800003 1.204819 +129.699997 1.204819 +130.5 0.60241 +131.100006 1.807229 +131.399994 3.614458 +131.600006 0.60241 +131.849998 2.409639 +132.199997 2.409639 +133.15735 40.963855 +133.800003 2.409639 +134.116671 3.614458 +135.085542 100 +135.699997 0.60241 +136 1.807229 +136.199997 1.807229 +136.600006 0.60241 +136.886667 9.036145 +137.399998 8.433735 +137.699997 0.60241 +139.300003 1.204819 +142.699997 0.60241 +142.899994 0.60241 +143.300003 0.60241 +143.699997 0.60241 +144 0.60241 +144.600006 3.614458 +144.992591 16.26506 +145.874996 2.409639 +146.266668 7.228916 +147.114152 63.855422 +147.899994 0.60241 +148.444443 5.421687 +149.07813 19.277108 +149.399994 9.638554 +150.699997 1.807229 +150.899994 2.409639 +151.199997 2.409639 +151.550003 1.204819 +153.050003 1.204819 +156.699997 1.204819 +156.899994 1.204819 +157.199997 0.60241 +157.399994 0.60241 +158.050003 2.409639 +158.300003 0.60241 +159.06429 8.433735 +159.399994 3.614458 +161.028031 79.518072 +161.699997 2.409639 +162 0.60241 +163.084376 19.277108 +164.800003 0.60241 +165.100006 0.60241 +171.100006 1.204819 +171.349998 1.204819 +171.75 1.204819 +172.100006 0.60241 +172.575005 2.409639 +173 1.204819 +173.199997 3.614458 +175.051667 36.144578 +176 0.60241 +176.600006 0.60241 +176.974998 2.409639 +177.300003 3.614458 +179.5 0.60241 +179.899994 1.204819 +181.199997 0.60241 +181.800003 1.807229 +183.600006 0.60241 +184 0.60241 +184.800003 0.60241 +185 0.60241 +185.5 1.807229 +185.800003 1.204819 +186 0.60241 +186.300003 0.60241 +186.600006 0.60241 +187.262501 4.819277 +188.199997 1.204819 +189.363638 6.626506 +191.199997 0.60241 +191.399994 1.204819 +192.199997 0.60241 +193.399994 0.60241 +194.300003 0.60241 +197.399994 0.60241 +198.899994 1.204819 +199.399994 1.204819 +200.299998 1.807229 +201.200004 9.036145 +201.5 3.012048 +201.699997 1.807229 +202.600006 1.204819 +203.174999 19.277108 +205.199997 1.204819 +207 1.204819 +207.300003 1.204819 +211.300003 0.60241 +212 0.60241 +212.849998 1.204819 +213.199997 1.807229 +213.800003 1.204819 +214 0.60241 +214.5 1.204819 +214.899994 5.421687 +215.849998 1.204819 +216.150002 1.204819 +216.800003 1.204819 +217.183332 3.614458 +217.5 1.204819 +218.600006 0.60241 +218.800003 0.60241 +219 1.204819 +219.300003 0.60241 +220.699997 0.60241 +221.100006 1.204819 +221.399994 1.204819 +221.600006 0.60241 +222.800003 1.204819 +223 0.60241 +225.5 0.60241 +227.100006 0.60241 +227.300003 0.60241 +228.100006 0.60241 +228.800003 3.614458 +230.650002 1.204819 +231.100006 1.807229 +232.849998 1.204819 +233.199997 1.807229 +233.650002 1.204819 +234.899994 0.60241 +235.100006 0.60241 +235.300003 0.60241 +239.600006 0.60241 +240.899994 0.60241 +241.199997 0.60241 +241.899994 1.204819 +242.949997 2.409639 +243.253845 7.831325 +243.699997 2.409639 +244.300003 0.60241 +245 1.204819 +245.5 1.807229 +247.399994 1.204819 +249.399994 0.60241 +253.100006 1.204819 +254.199997 1.204819 +255.399994 0.60241 +255.699997 1.204819 +255.899994 1.204819 +256.100006 1.204819 +256.399994 3.614458 +257.200012 4.216867 +257.550003 4.819277 +258.100006 1.807229 +258.399994 1.204819 +258.799988 1.204819 +259 0.60241 +259.399994 0.60241 +261.100006 0.60241 +261.5 2.409639 +262.799988 0.60241 +263.200012 0.60241 +265.299988 0.60241 +265.700012 0.60241 +266.200012 0.60241 +269 1.204819 +269.399994 0.60241 +269.899994 0.60241 +270.799988 0.60241 +271.100006 0.60241 +271.399994 0.60241 +271.600006 1.204819 +273 1.204819 +273.300003 2.409639 +273.600006 0.60241 +273.899994 0.60241 +275.100006 3.614458 +275.449997 1.204819 +275.75 1.204819 +277.100006 0.60241 +279.600006 0.60241 +281.299988 0.60241 +283.200012 1.807229 +283.5 0.60241 +284.349991 1.204819 +285 0.60241 +285.299998 1.807229 +285.75 1.204819 +286.150009 1.204819 +286.5 0.60241 +287.600006 3.012048 +292.700012 0.60241 +293.5 0.60241 +294.200012 1.204819 +294.600006 0.60241 +296.299988 1.204819 +297.200012 0.60241 +298 0.60241 +298.5 1.807229 +298.899994 0.60241 +299.100006 1.204819 +299.299988 1.204819 +299.600006 2.409639 +300.200012 0.60241 +300.5 0.60241 +301.100001 3.614458 +303.100006 0.60241 +305.600006 0.60241 +308.100006 0.60241 +310.200012 0.60241 +313.200012 1.204819 +313.399994 0.60241 +314.399994 0.60241 +314.899994 0.60241 +315.100006 0.60241 +315.299988 2.409639 +315.799988 1.807229 +325 0.60241 +327.700012 1.204819 +336.799988 0.60241 +337.600006 1.204819 +338.100006 0.60241 +339.100006 0.60241 +339.299988 1.204819 +339.600006 0.60241 +340.700012 0.60241 +341.100006 0.60241 +341.399994 1.807229 +342 1.204819 +353.200012 0.60241 +354.100006 1.204819 +355.299988 0.60241 +379.399994 0.60241 +379.700012 1.204819 +380.100006 1.204819 +381.799988 0.60241 +382.5 1.204819 +397.500003 36.144578 +398.600006 0.60241 +401.200012 0.60241 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.300000 +# NumPeaks = 185 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38 0.000882 +48.400002 0.000882 +59 0.000882 +67.199997 0.001763 +67.5 0.000882 +68.300003 0.000882 +68.75 0.001763 +69.025 0.003527 +69.300003 0.000882 +78.699997 0.000882 +81.126866 0.059071 +82.5 0.000882 +83.035 0.017633 +84.900002 0.000882 +90.983334 0.00529 +91.199997 0.001763 +93 0.007053 +93.199997 0.00529 +93.5 0.004408 +94.400002 0.003527 +94.699997 0.007053 +95.034999 0.017633 +95.400002 0.01058 +96.925001 0.003527 +97.300003 0.001763 +98.199997 0.000882 +99.099998 0.001763 +101.900002 0.000882 +103.900002 0.001763 +104.784617 0.011462 +105.199997 0.009698 +105.400002 0.007935 +106.199997 0.001763 +107.11579 0.033503 +109.048889 0.158699 +110 0.000882 +110.400002 0.000882 +110.599998 0.000882 +110.875002 0.01058 +111.325003 0.007053 +116 0.000882 +116.300003 0.000882 +117.026315 0.033503 +118.7875 0.014107 +119.2 0.014107 +119.900002 0.000882 +120.099998 0.002645 +120.5 0.003527 +120.880001 0.02645 +121.216667 0.04232 +122.099998 0.002645 +123.048936 0.082876 +124 0.000882 +124.850002 0.001763 +125.149998 0.001763 +126.5 0.000882 +126.800003 0.000882 +127.900002 0.000882 +128.474998 0.003527 +129.021432 0.024687 +130 0.001763 +131.074194 0.054663 +131.5 0.014107 +132.150002 0.001763 +132.399994 0.000882 +133.136365 0.038793 +134 0.000882 +135.156923 0.057308 +137 0.011462 +141.058333 0.01058 +142.157142 0.006172 +143.05068 0.259209 +143.899994 0.001763 +145.145455 0.11638 +145.899994 0.001763 +146.100006 0.004408 +147.086554 0.209836 +148.099998 0.003527 +149.145206 0.128723 +150.300003 0.000882 +151.199997 0.000882 +153.199997 0.000882 +153.699997 0.001763 +154 0.000882 +154.199997 0.000882 +154.399994 0.003527 +154.887495 0.007053 +155.244 0.022042 +157.144906 0.467281 +157.899994 0.004408 +158.300003 0.006172 +159.117323 0.111971 +159.800003 0.003527 +160.100006 0.000882 +160.5 0.002645 +161.027085 0.04232 +162.100006 0.000882 +162.5 0.000882 +165.800003 0.000882 +166.899994 0.001763 +168 0.002645 +168.399994 0.000882 +169.193753 0.028213 +171.120833 0.507838 +173.145003 0.070533 +174.300003 0.000882 +174.699997 0.000882 +175 0.00529 +175.199997 0.003527 +175.600006 0.000882 +177.100006 0.000882 +177.699997 0.000882 +179.199997 0.001763 +180.300003 0.000882 +180.699997 0.002645 +180.899994 0.000882 +181.199997 0.002645 +181.399994 0.002645 +181.899994 0.00529 +183.152174 0.243339 +183.825001 0.003527 +184.100006 0.002645 +184.300003 0.003527 +185.122399 0.220416 +186.040002 0.004408 +187.173684 0.10051 +190.899994 0.000882 +191.800003 0.000882 +192.300003 0.000882 +192.600006 0.000882 +192.800003 0.000882 +193.300003 0.001763 +194.550003 0.003527 +195.033335 0.00529 +195.399994 0.003527 +197.163437 1.046534 +198.115383 0.011462 +198.416662 0.00529 +199.145091 0.242457 +204.899994 0.000882 +205.899994 0.001763 +207.300003 0.004408 +207.5 0.002645 +208.399994 0.000882 +208.600006 0.000882 +209.166665 0.007935 +209.699997 0.002645 +210 0.002645 +211.186957 0.324452 +212.199997 0.003527 +212.550003 0.001763 +217.199997 0.000882 +217.5 0.000882 +218 0.000882 +220.300003 0.000882 +220.779999 0.008817 +221.300003 0.008817 +221.600006 0.000882 +221.899994 0.000882 +222.699997 0.001763 +222.953843 0.011462 +223.399994 0.008817 +224.221873 0.028213 +225.175892 0.394985 +234.777778 0.007935 +235.275 0.02116 +235.800003 0.001763 +236.100006 0.000882 +236.449997 0.001763 +236.899994 0.000882 +237.5 0.000882 +238.273684 0.067006 +238.849998 0.001763 +245.699997 0.000882 +247.199997 0.000882 +247.600006 0.000882 +248.100006 0.000882 +248.800003 0.000882 +249.100006 0.001763 +249.399994 0.000882 +250.150002 0.007053 +250.5 0.00529 +250.899994 0.009698 +253.270336 100 +255.349998 0.003527 + +# SampleName = Testosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = MUMGGOZAMZWBJJ-YDJBNQETSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 83.79386400002886 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.300000 +# NumPeaks = 284 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +30.799999 0.002129 +31.1 0.004258 +31.55 0.004258 +37.700001 0.002129 +38.400002 0.004258 +39.063636 0.046836 +41.081565 2.448267 +43.08518 3.419058 +44.25 0.008516 +44.700001 0.010645 +44.900002 0.014902 +45.5 0.006387 +45.799999 0.002129 +46 0.002129 +49.450001 0.004258 +49.900002 0.004258 +50.3 0.010645 +50.799999 0.010645 +51.266667 0.038321 +51.599998 0.002129 +51.799999 0.004258 +53.074503 1.285872 +55.057677 7.515115 +57.05067 0.95376 +58 0.002129 +58.200001 0.006387 +58.599998 0.002129 +58.799999 0.014902 +59.159999 0.010645 +59.5 0.002129 +59.900002 0.002129 +60.700001 0.002129 +61.799999 0.002129 +62 0.006387 +62.200001 0.002129 +62.800001 0.012774 +63.5 0.008516 +63.799999 0.010645 +65.080001 1.426382 +67.098418 11.300349 +69.096445 9.582304 +71.038776 0.208635 +72.199997 0.002129 +72.699997 0.004258 +73 0.006387 +73.5 0.002129 +73.900002 0.002129 +74.199997 0.004258 +74.5 0.002129 +75.174997 0.025547 +77.05351 10.46368 +79.037408 51.686111 +81.08939 39.446905 +83.071732 6.823214 +84 0.010645 +84.337502 0.017031 +85.122499 0.085157 +85.800003 0.002129 +86.699997 0.002129 +87.199997 0.002129 +87.599998 0.004258 +88.099998 0.004258 +91.048245 20.007664 +93.08647 11.832581 +95.070944 9.656817 +97.082441 100 +99.099999 0.021289 +100.5 0.004258 +100.699997 0.004258 +101.400002 0.010645 +101.699997 0.008516 +103.088955 1.079366 +105.01808 12.458486 +107.0467 4.353657 +109.059718 74.201652 +111.083458 0.283147 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0.051094 +201.99608 0.217151 +203.085484 0.131994 +204.133336 0.012774 +204.600006 0.004258 +205 0.029805 +206.199997 0.002129 +206.849998 0.004258 +207.199997 0.006387 +207.800003 0.002129 +208.300003 0.004258 +208.600006 0.002129 +209.150002 0.025547 +209.399994 0.008516 +209.874996 0.008516 +210.300003 0.004258 +211.062504 0.017031 +212 0.004258 +212.300003 0.010645 +212.5 0.002129 +213 0.025547 +214 0.004258 +214.199997 0.008516 +214.5 0.008516 +215.214999 0.085157 +215.716665 0.012774 +216.122221 0.01916 +216.5 0.004258 +216.899998 0.036192 +217.299999 0.036192 +218 0.029805 +218.800003 0.002129 +219 0.002129 +219.300003 0.002129 +220.5 0.002129 +220.899994 0.004258 +221.100006 0.002129 +221.449997 0.004258 +222.5 0.002129 +223.387495 0.017031 +224 0.004258 +224.300003 0.004258 +224.825001 0.008516 +226.133334 0.025547 +226.600006 0.002129 +227.266668 0.025547 +227.899994 0.004258 +228.199997 0.01916 +229.047619 0.044707 +229.5 0.010645 +229.959998 0.010645 +230.399994 0.008516 +231.109758 0.087286 +232.050003 0.008516 +232.399994 0.004258 +232.800003 0.002129 +233 0.010645 +233.300003 0.004258 +233.550003 0.004258 +234.300003 0.002129 +235.300003 0.002129 +236.300003 0.002129 +237.600006 0.004258 +237.899994 0.004258 +238.100006 0.002129 +238.300003 0.004258 +239 0.002129 +239.199997 0.002129 +240.300003 0.004258 +241.239999 0.021289 +241.699997 0.002129 +241.899994 0.004258 +242.5 0.002129 +243.266663 0.012774 +243.600006 0.002129 +243.899994 0.004258 +244.316668 0.012774 +245.107692 0.055352 +246.157142 0.014902 +248.300003 0.002129 +253 0.002129 +253.199997 0.002129 +253.399994 0.008516 +253.699997 0.002129 +255.100006 0.002129 +255.349998 0.004258 +256 0.002129 +256.299988 0.002129 +256.650009 0.004258 +257.100006 0.008516 +257.399994 0.004258 +258.100006 0.004258 +258.899994 0.006387 +259.125008 0.008516 +259.600006 0.002129 +259.949997 0.004258 +260.600006 0.002129 +260.899994 0.002129 +261.100006 0.004258 +261.399994 0.008516 +273 0.008516 +273.5 0.006387 +273.700012 0.002129 +274 0.002129 +274.299988 0.002129 +274.5 0.004258 +284.799988 0.002129 +286.600006 0.004258 +286.899994 0.002129 +287.200012 0.004258 +287.700012 0.002129 +294.600006 0.002129 + +# SampleName = 24-Ethylcoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RMEUMSAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 312 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +40.5 0.010167 +41 0.020333 +42.799999 0.010167 +43.799999 0.010167 +44.099998 0.010167 +44.299999 0.010167 +45.0625 0.162668 +45.425001 0.040667 +54.65 0.020333 +55.1 0.061 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0.0305 +105.900002 0.020333 +106.199997 0.010167 +106.616666 0.122001 +107.079999 0.101667 +107.422223 0.091501 +108.972567 2.297682 +110.300001 0.091501 +111.054348 0.93534 +113 0.040667 +113.400002 0.040667 +115.199997 0.010167 +118.5 0.020333 +119 0.040667 +119.5 0.020333 +121.054718 1.077674 +123.0715 2.033347 +123.699997 0.0305 +123.900002 0.020333 +125.151062 0.477837 +126.900002 0.010167 +127.099998 0.020333 +127.400002 0.010167 +128.800003 0.010167 +129.100006 0.040667 +132.600006 0.010167 +132.800003 0.010167 +133.100006 0.0305 +133.300003 0.020333 +133.600006 0.020333 +134.125 0.081334 +135.078448 2.358682 +135.866664 0.061 +136.283335 0.061 +137.146268 2.043514 +138.300003 0.010167 +139.07561 0.416836 +140.699997 0.020333 +142.699997 0.050834 +143.099999 0.162668 +144.849998 0.020333 +145.233332 0.061 +145.550003 0.020333 +146.300003 0.010167 +147.217391 0.233835 +147.699997 0.040667 +149.144445 2.745018 +149.800003 0.0305 +150.199997 0.050834 +151.170396 1.545344 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+ +# SampleName = Testosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = MUMGGOZAMZWBJJ-YDJBNQETSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 83.79386400002886 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.300000 +# NumPeaks = 250 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +31.799999 0.001379 +38.200001 0.001379 +38.9 0.011035 +40.099998 0.001379 +40.299999 0.001379 +40.799999 0.006897 +41.266666 0.008276 +42.299999 0.001379 +43.275 0.016552 +43.599998 0.001379 +45.099998 0.001379 +50.900002 0.001379 +52.299999 0.001379 +52.799999 0.002759 +53 0.004138 +53.200001 0.001379 +53.599998 0.002759 +54.25 0.002759 +54.5 0.008276 +55.068181 0.060691 +55.599998 0.001379 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0.001379 +114.850002 0.008276 +115.199997 0.011035 +115.599998 0.002759 +117.052476 0.278628 +117.855002 0.027587 +119.034846 1.702116 +121.059202 3.597341 +123.026034 7.036056 +124.400002 0.013793 +125.030986 0.097934 +125.800003 0.002759 +126.816669 0.008276 +127.400002 0.006897 +128.040002 0.013793 +129.055933 0.162763 +130.049999 0.02207 +131.120098 1.125548 +133.094505 1.555905 +133.904761 0.057933 +135.092384 1.666253 +137.041539 0.537946 +138.349998 0.002759 +139.073134 0.092416 +140 0.001379 +140.600006 0.013793 +141.183333 0.082761 +143.07646 0.755883 +145.059443 2.373859 +147.117215 3.060774 +149.121354 1.589009 +149.800003 0.012414 +151.111049 0.249662 +152.044447 0.012414 +152.349998 0.011035 +152.9 0.026208 +153.300003 0.011035 +154.066666 0.008276 +155.08066 0.292422 +157.132521 1.526939 +159.113482 2.598692 +161.092903 2.83732 +163.122882 2.230406 +163.899994 0.001379 +164.100006 0.002759 +164.865622 0.044139 +165.270833 0.066209 +166 0.001379 +167.25 0.013793 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0.002759 +221.399994 0.001379 +221.600006 0.001379 +222.100006 0.002759 +222.5 0.001379 +222.800003 0.005517 +223.274998 0.011035 +223.949999 0.02207 +225.18125 0.640018 +226.300003 0.004138 +226.600006 0.011035 +227.250237 0.873128 +228.180003 0.027587 +229.199999 0.715882 +231.14853 0.281387 +232.060001 0.006897 +232.399994 0.001379 +233.12623 0.08414 +234.899999 0.004138 +235.300003 0.002759 +235.849998 0.002759 +236.150002 0.002759 +236.949997 0.002759 +237.300003 0.002759 +238.232692 0.071726 +238.699997 0.004138 +239.399994 0.002759 +239.650002 0.002759 +240.199997 0.002759 +240.399994 0.001379 +240.650002 0.002759 +241.416662 0.008276 +241.825001 0.005517 +242.320001 0.013793 +243.271924 0.515876 +245.316346 0.286904 +246.699997 0.012414 +247.224998 0.011035 +247.550003 0.005517 +247.800003 0.002759 +248.199997 0.001379 +249.199997 0.001379 +250.800003 0.011035 +251.27 0.027587 +251.800003 0.004138 +252 0.006897 +253.269105 8.411267 +254.199997 0.002759 +254.399994 0.002759 +254.775002 0.005517 +255 0.001379 +255.300003 0.001379 +255.857138 0.009655 +256.183345 0.016552 +257.190365 0.114486 +258.200002 0.016552 +259.030002 0.013793 +259.799988 0.001379 +260 0.004138 +260.399994 0.009655 +261.180174 0.160004 +263.299988 0.001379 +268.974998 0.011035 +269.600006 0.005517 +271.249949 8.124362 +273.299988 0.005517 +274.128579 0.048277 +275.100006 0.001379 +279 0.001379 +279.200012 0.001379 +284.100006 0.001379 +284.799988 0.001379 +285.550003 0.002759 +285.799988 0.002759 +286.200002 0.004138 +287 0.009655 +289.307529 38.361058 +290.5 0.004138 +290.799988 0.001379 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.300000 +# NumPeaks = 197 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +40 0.003413 +40.200001 0.003413 +40.400002 0.003413 +40.799999 0.01024 +41.0875 0.054611 +41.700001 0.006826 +42.299999 0.006826 +43.200001 0.051198 +50.700001 0.003413 +51.099998 0.003413 +51.299999 0.003413 +52.599998 0.003413 +52.950001 0.006826 +53.300001 0.013653 +53.599998 0.006826 +53.799999 0.003413 +54.099998 0.006826 +55.083758 1.071746 +56.870001 0.034132 +58.200001 0.003413 +58.900002 0.003413 +59.5 0.006826 +61.400002 0.003413 +63.700001 0.003413 +64.300003 0.013653 +65 0.030719 +67.086398 4.065124 +69.064265 2.273193 +70 0.003413 +70.300003 0.003413 +70.599998 0.003413 +70.900002 0.027306 +71.174999 0.027306 +71.75 0.006826 +72.099998 0.003413 +72.900002 0.006826 +73.099998 0.003413 +73.400002 0.003413 +74.900002 0.003413 +75.300003 0.003413 +75.699997 0.006826 +76.049999 0.006826 +77.043333 0.204792 +79.057421 3.863745 +81.088696 17.332241 +83.10255 2.409721 +84.199997 0.006826 +84.5 0.013653 +84.900001 0.027306 +85.271429 0.023892 +87.900002 0.006826 +88.300003 0.006826 +88.599998 0.003413 +88.800003 0.006826 +89.300003 0.023892 +89.900002 0.044372 +91.026967 5.682982 +93.079374 9.696908 +94 0.068264 +95.05366 6.201789 +97.101961 0.348147 +99.199997 0.003413 +101.049999 0.006826 +103.433334 0.081917 +105.017401 9.611578 +107.045455 6.68305 +109.064314 5.317769 +109.900002 0.01024 +110.400002 0.006826 +110.800003 0.027306 +111.2 0.068264 +111.599998 0.003413 +112.300003 0.006826 +113.199997 0.006826 +113.5 0.003413 +113.75 0.006826 +115.086791 0.361799 +117.065354 3.034337 +117.790002 0.034132 +119.046747 3.672606 +121.077942 6.468018 +123.042754 1.413066 +124.199997 0.003413 +124.5 0.003413 +125.099998 0.01024 +125.800003 0.006826 +126.099998 0.003413 +129.051224 7.529524 +131.092371 6.621612 +133.099693 4.440576 +135.088044 2.512117 +135.800003 0.006826 +136.999997 0.061438 +137.399994 0.023892 +138.100006 0.006826 +138.5 0.003413 +139.100006 0.013653 +139.399994 0.034132 +139.899994 0.020479 +141.108073 4.481535 +143.073241 18.137757 +145.074625 15.468633 +147.127562 8.693426 +149.128258 2.488224 +149.899994 0.006826 +150.699997 0.013653 +151.150002 0.020479 +151.5 0.003413 +152.316666 0.040958 +153.033663 0.344733 +155.064765 8.911871 +157.127447 25.841354 +159.105235 12.519626 +161.118989 1.689535 +162.110005 0.034132 +162.399994 0.023892 +162.600006 0.013653 +163.100006 0.003413 +163.300003 0.003413 +163.550003 0.006826 +163.899994 0.006826 +164.199997 0.01024 +164.800003 0.051198 +165 0.054611 +165.199997 0.071677 +165.431246 0.054611 +165.807141 0.09557 +167.112638 1.242406 +169.08232 9.150795 +171.077626 17.482422 +173.162975 4.314288 +174 0.023892 +174.399994 0.013653 +175.191804 0.208205 +176.300003 0.003413 +176.899994 0.003413 +177.199997 0.003413 +177.600006 0.006826 +177.939999 0.017066 +178.300003 0.017066 +179.029631 0.092156 +181.166087 1.570073 +183.144338 19.2607 +185.135599 10.144037 +187.151165 3.222063 +188.099998 0.013653 +188.800003 0.003413 +190.100006 0.003413 +190.899994 0.01024 +191.100006 0.013653 +192.100006 0.023892 +193.105 0.136528 +195.134537 1.324322 +197.181566 84.507475 +199.157532 5.256331 +200.300003 0.003413 +203.100006 0.003413 +204.600006 0.003413 +204.800003 0.006826 +205.066671 0.020479 +206 0.006826 +207.050001 0.09557 +207.5 0.027306 +208.300003 0.027306 +209.163468 1.849956 +211.156435 16.547205 +215.5 0.003413 +217 0.01024 +218.150002 0.006826 +218.399994 0.006826 +219.100006 0.003413 +219.699997 0.01024 +219.899994 0.01024 +220.199997 0.027306 +220.533335 0.020479 +221.147619 0.071677 +223.212824 2.501877 +224.18663 2.553075 +225.201002 6.130111 +234.699997 0.017066 +234.899994 0.051198 +235.600006 0.017066 +236.235716 0.09557 +238.259545 5.399686 +239.100006 0.01024 +239.399994 0.003413 +246.5 0.003413 +247.800003 0.003413 +249 0.013653 +249.399994 0.003413 +249.800003 0.01024 +250.199997 0.01024 +250.399994 0.006826 +251.22375 0.546112 +253.301468 100 +255.100006 0.003413 +279.5 0.003413 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 176 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +64.199997 0.005528 +75 0.002764 +80 0.002764 +80.699997 0.005528 +81.099998 0.005528 +83.800003 0.002764 +84 0.002764 +84.699997 0.008291 +85.25 0.005528 +91.900002 0.002764 +92.300003 0.008291 +92.599998 0.002764 +92.825003 0.011055 +93.199999 0.008291 +93.5 0.008291 +94.799999 0.011055 +95.099998 0.005528 +97.400002 0.002764 +98.599998 0.002764 +99.049999 0.005528 +99.300003 0.002764 +104.5 0.005528 +104.900002 0.002764 +105.300003 0.002764 +105.800003 0.002764 +106.400002 0.002764 +106.983332 0.066331 +107.400002 0.019347 +108.5 0.002764 +108.800003 0.008291 +109.2 0.02211 +110.800003 0.005528 +111.124998 0.011055 +113.400002 0.002764 +120.599998 0.002764 +120.800003 0.005528 +121 0.008291 +121.450001 0.005528 +122.850002 0.005528 +124.900002 0.008291 +125.549999 0.005528 +130.550003 0.005528 +130.899994 0.005528 +131.100006 0.002764 +131.400002 0.011055 +133.014367 0.961804 +133.849998 0.005528 +134.699997 0.002764 +139.050003 0.005528 +139.300003 0.008291 +144 0.002764 +144.300003 0.002764 +144.645458 0.030402 +145.147368 0.052512 +146 0.011055 +146.699997 0.008291 +147 0.011055 +147.300003 0.011055 +147.800003 0.002764 +149.100006 0.005528 +149.399994 0.002764 +151.199997 0.002764 +152.699997 0.002764 +153.899994 0.005528 +154.5 0.002764 +154.899994 0.005528 +155.199997 0.005528 +155.399994 0.002764 +155.650002 0.005528 +155.899994 0.005528 +157.07296 1.083412 +159.055862 0.801504 +160.716665 0.016583 +161.120001 0.027638 +162.899994 0.002764 +163.199997 0.002764 +164.699997 0.002764 +165.100006 0.008291 +167 0.002764 +169.199997 0.005528 +171.100006 0.02211 +172.908328 0.033166 +173.25625 0.044221 +174 0.002764 +174.600006 0.008291 +175.100006 0.016583 +175.399994 0.002764 +176.899994 0.008291 +179.300003 0.005528 +180.5 0.002764 +181.100006 0.002764 +182.899997 0.060804 +184.299998 0.008291 +184.800003 0.013819 +185.249997 0.033166 +185.899994 0.002764 +186.100006 0.002764 +187.100006 0.005528 +187.300003 0.002764 +188.699997 0.002764 +189 0.002764 +189.600006 0.002764 +193.100006 0.002764 +193.399994 0.002764 +193.699997 0.005528 +194.600006 0.002764 +194.899994 0.005528 +195.100006 0.002764 +195.300003 0.002764 +195.899994 0.002764 +196.224998 0.011055 +197.136641 0.724117 +198.650002 0.005528 +198.899994 0.011055 +200.299998 0.008291 +201.112381 0.580399 +202.5 0.002764 +202.699997 0.005528 +203.100006 0.011055 +208.75 0.005528 +209.050003 0.005528 +209.399994 0.002764 +211.12941 0.093969 +212.199997 0.008291 +213.10493 0.39246 +214.100006 0.002764 +214.849998 0.011055 +215.100006 0.008291 +215.399994 0.008291 +218.800003 0.002764 +222.300003 0.002764 +222.800003 0.002764 +223.600006 0.002764 +223.949997 0.011055 +224.300003 0.005528 +224.899994 0.02211 +225.150002 0.044221 +226 0.002764 +226.199997 0.002764 +227.2013 0.212813 +228.199997 0.002764 +229.100006 0.005528 +234.399994 0.002764 +235 0.005528 +235.399994 0.008291 +235.600006 0.002764 +237.600006 0.002764 +237.899994 0.008291 +238.100006 0.008291 +239.17193 0.157537 +239.899994 0.002764 +240.300003 0.002764 +241.100006 0.008291 +242.199997 0.002764 +242.600006 0.002764 +243.217393 0.063568 +243.5 0.013819 +244.899994 0.002764 +250.899994 0.002764 +251.150002 0.005528 +253.185389 15.170527 +254.300003 0.005528 +255.800003 0.002764 +256.200012 0.005528 +256.5 0.002764 +257.600006 0.002764 +265.399994 0.005528 +266.5 0.002764 +268 0.005528 +268.299988 0.002764 +268.650009 0.011055 +271.197352 100 +272.75 0.005528 +273 0.002764 +289.299988 0.005528 +289.5 0.002764 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 139.90058000001682 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 200 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +31.349999 0.002882 +36.599998 0.001441 +38.483334 0.008646 +39.055883 0.09799 +40.299999 0.010087 +41.10773 0.298292 +43.052921 0.838677 +43.799999 0.002882 +44 0.002882 +44.599998 0.001441 +44.900002 0.001441 +47.200001 0.001441 +49.5 0.002882 +49.85 0.002882 +51.144 0.072051 +52 0.01441 +53.097794 0.391959 +55.080157 1.285395 +55.900002 0.007205 +56.299999 0.001441 +56.728571 0.010087 +57.233334 0.012969 +58.200001 0.001441 +58.5 0.001441 +59.049999 0.002882 +59.299999 0.001441 +60.5 0.002882 +61 0.002882 +61.700001 0.005764 +63.101198 0.481303 +65.092941 14.329563 +67.089419 8.607248 +69.049032 19.938036 +71.057534 0.42078 +72.199997 0.002882 +72.599998 0.001441 +72.800003 0.001441 +73.300003 0.001441 +73.699997 0.001441 +73.900002 0.005764 +74.333333 0.008646 +75.040506 0.113841 +75.893752 0.023056 +77.050301 2.394985 +79.039639 2.072195 +81.084984 3.070826 +83.064815 1.089416 +84.037499 0.011528 +85.047742 0.446718 +86.149998 0.008646 +86.400002 0.005764 +89.102484 5.220837 +91.064081 100 +93.066816 2.249442 +95.031446 3.129908 +97.067584 2.356078 +98.124998 0.005764 +98.5 0.002882 +98.699997 0.001441 +98.900002 0.004323 +101.061777 0.324231 +103.062026 3.726493 +105.039798 3.135673 +107.039128 10.271633 +109.054393 2.066431 +111.026797 1.844513 +111.900002 0.012969 +115.062987 16.888825 +117.090764 3.338857 +119.056655 13.467829 +121.023286 9.963254 +123.03425 0.471216 +124.039744 0.3372 +125.047479 0.685928 +127.079047 4.415304 +128.090608 3.16017 +129.104258 2.504503 +131.114539 8.702356 +133.083284 0.965487 +135.052128 3.79278 +137.051467 2.357519 +139.095402 1.002954 +141.124505 22.357519 +145.042536 8.977592 +147.105134 4.266878 +149.041054 8.971828 +150.08308 2.657252 +153.035049 52.996614 +155.065631 4.637222 +157.114524 1.468406 +159.08031 6.133007 +161.049431 0.253621 +163.095954 1.353123 +165.036596 3.165934 +166.23 0.057641 +169.064195 16.187045 +171.05672 1.072123 +173.116147 2.124072 +174.128572 0.423662 +175.093651 1.270985 +175.955553 0.025938 +177.08572 0.030262 +178.088917 0.546149 +179.130448 0.8992 +180.182225 0.129692 +181.140996 0.752216 +183.095902 2.180272 +184.097955 0.704662 +185.112064 1.36177 +187.095528 3.415232 +188.178574 0.040349 +188.923529 0.024497 +189.399994 0.018733 +191.071057 1.553426 +191.899994 0.004323 +192.150002 0.008646 +192.399994 0.001441 +192.883329 0.008646 +193.300003 0.008646 +194 0.007205 +194.275002 0.005764 +197.128201 15.697096 +200.084816 4.194827 +201.060406 1.703293 +203.113907 0.487067 +204.100001 0.004323 +205.058974 0.1124 +207.097261 0.21039 +207.941379 0.08358 +208.319232 0.037467 +209.110344 0.08358 +209.800003 0.008646 +211.039407 0.680164 +213.09469 2.876288 +215.102885 13.885727 +217.158335 0.069169 +218.300003 0.002882 +219.100006 0.001441 +220.5 0.002882 +221 0.001441 +221.199997 0.001441 +221.5 0.001441 +221.699997 0.001441 +222.739999 0.01441 +223.276921 0.037467 +225.121244 1.899272 +226.091631 0.654226 +227.135547 0.368903 +228.076898 0.873262 +229.143434 0.570646 +230 0.004323 +230.399994 0.001441 +230.600006 0.001441 +230.800003 0.002882 +231 0.005764 +233.899994 0.002882 +234.199997 0.001441 +234.399994 0.005764 +235.058948 0.136897 +235.699997 0.01441 +236.212502 0.046113 +236.899994 0.005764 +237.5 0.002882 +238 0.001441 +238.600006 0.001441 +239 0.005764 +239.399994 0.002882 +239.600006 0.004323 +240.1625 0.011528 +241.178454 0.615318 +242.204176 1.311334 +243.181278 5.841919 +244.5 0.001441 +245 0.001441 +245.300003 0.001441 +246.899994 0.001441 +247.199997 0.004323 +247.399994 0.002882 +248.600006 0.001441 +249.199997 0.001441 +250.5 0.002882 +251.186666 0.021615 +253.123928 5.408171 +254.250002 0.023056 +255 0.004323 +255.366664 0.008646 +255.600006 0.001441 +256.075001 0.011528 +259.5 0.001441 +261.200012 0.001441 +264 0.001441 +266 0.002882 +267.5 0.001441 +267.899994 0.001441 +269.05349 0.123928 +271.118409 5.996109 +272.550003 0.005764 +274.799988 0.001441 +279.299988 0.001441 +284.299988 0.001441 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.300000 +# NumPeaks = 259 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +38.950001 0.011382 +40.5 0.005691 +41.033334 0.068294 +42 0.005691 +42.299999 0.005691 +43.14 0.056912 +44.200001 0.005691 +45.049999 0.011382 +45.400002 0.005691 +50.5 0.005691 +51 0.005691 +51.299999 0.011382 +52.799999 0.017074 +53.200001 0.011382 +53.400002 0.005691 +54.299999 0.051221 +55.090972 0.819532 +56.400002 0.011382 +57.122222 0.153662 +58.400002 0.005691 +58.799999 0.005691 +59.299999 0.005691 +62.75 0.011382 +64.900002 0.028456 +65.300003 0.056912 +65.699997 0.017074 +66.099998 0.034147 +67.124549 1.576461 +68 0.017074 +68.199997 0.017074 +69.072726 0.500825 +70.149998 0.011382 +70.5 0.011382 +70.900002 0.017074 +71.233332 0.034147 +74.5 0.005691 +75.199997 0.011382 +75.599998 0.005691 +75.800003 0.005691 +77.050001 0.682943 +77.810003 0.056912 +79.015647 4.000911 +81.098232 4.507427 +81.900002 0.04553 +82.199997 0.017074 +83.107058 0.483752 +83.800003 0.005691 +84.950001 0.022765 +85.199997 0.022765 +87.400002 0.011382 +88.300003 0.005691 +88.649998 0.011382 +89.099998 0.022765 +91.056626 10.392123 +92 0.113824 +93.094707 6.021285 +95.062698 6.835126 +96 0.005691 +96.199997 0.005691 +97.046153 0.147971 +97.5 0.022765 +99.199997 0.005691 +100.599998 0.005691 +100.900002 0.005691 +101.199999 0.017074 +103.100001 0.557737 +105.032333 18.587445 +107.052383 10.266917 +108.099998 0.04553 +109.033051 2.014683 +110 0.005691 +110.25 0.011382 +111.049999 0.011382 +111.5 0.005691 +112.900002 0.017074 +113.350002 0.011382 +115.020618 0.552046 +115.400002 0.130898 +116.068421 0.216265 +117.086397 1.548005 +119.065358 13.488134 +121.07558 4.661089 +121.850002 0.022765 +122.099998 0.005691 +122.599998 0.011382 +123.174997 0.022765 +124.800003 0.005691 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+169.064706 1.064254 +171.08959 5.13915 +173.121786 2.612259 +173.849998 0.022765 +174.199997 0.011382 +174.699997 0.011382 +174.899994 0.034147 +175.233332 0.034147 +176.199997 0.039838 +176.5 0.005691 +177.200003 0.159353 +177.5 0.068294 +178.107409 0.153662 +179.173786 1.172386 +180.2 0.125206 +181.139798 1.115474 +183.118317 7.643276 +185.12886 7.335951 +186.199997 0.022765 +186.5 0.022765 +186.811113 0.102442 +187.255554 0.256104 +187.899994 0.005691 +188.199997 0.005691 +188.5 0.005691 +188.800003 0.005691 +189.17143 0.039838 +189.5 0.022765 +191.096551 0.660179 +191.949997 0.079677 +192.399994 0.056912 +193.317947 0.443913 +195.119019 3.71066 +196.098112 1.206533 +197.167793 5.053782 +198.08983 0.671561 +199.12387 1.764271 +199.816668 0.034147 +201.062848 1.838256 +202.016668 0.034147 +203.037502 0.091059 +205.185828 0.722782 +206.300003 0.04553 +207.199997 0.221957 +209.125164 13.027147 +210.144156 0.876444 +211.132727 4.382221 +212.419995 0.056912 +213.126389 0.409766 +215.075005 0.022765 +215.300003 0.011382 +215.849998 0.011382 +216.100006 0.011382 +216.600006 0.005691 +216.919998 0.056912 +217.375 0.04553 +218 0.028456 +218.255554 0.051221 +219.026317 0.432531 +221.072665 0.853679 +222.183609 0.694326 +223.18389 7.842468 +224.185485 1.058562 +225.14815 0.307325 +226 0.005691 +227.100006 0.011382 +228.899994 0.011382 +229.600006 0.005691 +230.300003 0.011382 +230.650002 0.011382 +230.899994 0.017074 +231.233332 0.034147 +231.600006 0.005691 +232.399994 0.017074 +233.13585 0.301633 +234.100006 0.039838 +234.300003 0.034147 +235.189658 0.660179 +236.188079 1.718741 +237.213299 4.450515 +238.180644 0.352854 +239.5 0.005691 +243.100006 0.011382 +243.899994 0.005691 +244.199997 0.005691 +244.399994 0.005691 +244.899994 0.005691 +245.100006 0.005691 +245.550003 0.011382 +246.460001 0.056912 +247.305558 0.102442 +248.287502 0.04553 +249.164617 0.739855 +250.151281 0.887827 +251.202647 4.729384 +253.300003 0.005691 +258.700012 0.005691 +259 0.005691 +259.200012 0.005691 +259.399994 0.005691 +260.399994 0.005691 +260.600006 0.005691 +261.330434 0.261795 +261.799988 0.034147 +262.140009 0.028456 +262.399994 0.005691 +262.675011 0.022765 +263.077783 0.102442 +264.212501 1.730123 +265.25 0.011382 +270.299988 0.005691 +272.600006 0.005691 +273.299988 0.011382 +275 0.011382 +275.5 0.005691 +276.100006 0.005691 +276.299988 0.005691 +276.5 0.005691 +276.700012 0.005691 +277.330768 0.147971 +279.248369 32.098344 +280.5 0.005691 +280.75 0.034147 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 218 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +37.700001 0.005051 +38.299999 0.015154 +39.057894 0.191948 +41.086666 5.985755 +43.099017 2.055867 +44 0.005051 +45.099998 0.005051 +51.176595 0.23741 +53.1142 2.525635 +55.093646 26.392888 +56.185714 0.070718 +57.106896 0.292974 +58.700001 0.005051 +59.200001 0.005051 +59.400002 0.005051 +61.049999 0.010103 +61.5 0.010103 +61.799999 0.010103 +62.099998 0.005051 +62.5 0.005051 +62.700001 0.025256 +62.900002 0.04041 +63.400002 0.045461 +65.094376 7.364752 +67.112309 48.66899 +69.100601 5.046219 +70.300003 0.010103 +71.300003 0.005051 +71.800003 0.005051 +72.199997 0.005051 +72.800003 0.005051 +73.099998 0.015154 +73.300003 0.005051 +73.900002 0.015154 +74.199997 0.020205 +77.063768 43.915745 +79.056107 70.384402 +81.125526 47.295045 +83.079643 1.414356 +84.5 0.005051 +86.099998 0.005051 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0.005051 +137.399994 0.005051 +138.150002 0.010103 +139.076469 0.257615 +141.15519 9.536799 +142.093462 7.879982 +143.101057 11.471435 +145.109835 10.168207 +147.125568 0.889024 +147.899994 0.010103 +148.199997 0.015154 +148.899994 0.015154 +149.150002 0.030308 +149.5 0.015154 +150.449997 0.010103 +150.699997 0.005051 +151.339999 0.050513 +151.994447 0.181846 +153.114886 1.560843 +155.116666 5.212911 +156.135048 2.651917 +157.144074 5.455372 +158.186861 0.692024 +159.135714 1.980098 +159.860001 0.050513 +160.274998 0.04041 +161.131081 0.373794 +162.199997 0.005051 +162.5 0.005051 +163.150002 0.010103 +163.600006 0.010103 +164.100006 0.010103 +164.300003 0.005051 +165.148485 0.166692 +166.036586 0.207102 +167.17353 1.030459 +169.075155 3.253018 +171.160859 2.232662 +172.217648 0.171743 +173.192158 0.51523 +175 0.035359 +176.100001 0.015154 +176.800003 0.005051 +177.300003 0.005051 +177.600006 0.005051 +177.899994 0.020205 +178.800003 0.015154 +179.100006 0.030308 +179.300003 0.030308 +179.899994 0.010103 +180.150002 0.020205 +180.399994 0.005051 +181.135616 0.368743 +183.2 1.384048 +184.152438 0.414204 +185.190332 1.671971 +186.157142 0.070718 +187.100006 0.055564 +187.300003 0.035359 +188.600006 0.005051 +189 0.005051 +190.899994 0.005051 +191.25 0.010103 +191.5 0.005051 +192.399994 0.005051 +192.600006 0.010103 +192.800003 0.005051 +193.399994 0.010103 +193.699997 0.005051 +194.049995 0.020205 +194.449997 0.020205 +194.75 0.020205 +195.238095 0.106077 +195.75 0.04041 +196.140002 0.050513 +197.272 0.505127 +198.118182 0.111128 +199.166929 0.641511 +200.118182 0.055564 +201.100006 0.005051 +201.5 0.010103 +202 0.005051 +203.449997 0.010103 +206.300003 0.005051 +207.25 0.020205 +207.899994 0.005051 +208.25 0.010103 +208.5 0.005051 +209.100006 0.015154 +209.5 0.020205 +209.699997 0.005051 +209.899994 0.015154 +210.399998 0.04041 +211.17931 0.439461 +212 0.015154 +212.199997 0.020205 +212.800003 0.015154 +213.200002 0.060615 +214 0.010103 +214.199997 0.005051 +214.600006 0.010103 +221.300003 0.005051 +222.199997 0.010103 +222.600006 0.005051 +223 0.015154 +223.300003 0.010103 +224.189998 0.050513 +225.267212 0.616255 +226.161904 0.424307 +226.899997 0.025256 +227.199997 0.020205 +227.550003 0.020205 +227.800003 0.005051 +228.899994 0.005051 +237.600006 0.005051 +238.399999 0.015154 +239.224998 0.020205 +239.699997 0.005051 +239.899994 0.010103 +241.699997 0.010103 +242 0.005051 +251.699997 0.005051 +253 0.010103 +253.300003 0.005051 +254.199997 0.005051 +255.100006 0.010103 +255.450001 0.020205 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 139.90058000001682 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 253 +# MolecularFingerPrint = 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0.001391 +230.849998 0.002782 +233.600006 0.000464 +234.399994 0.000927 +235.068295 0.019011 +236.130003 0.004637 +236.800003 0.000927 +237.050003 0.000927 +237.300003 0.000927 +237.5 0.000464 +238 0.000464 +238.300003 0.000464 +238.5 0.001391 +239.077776 0.02504 +239.699997 0.002318 +239.949997 0.000927 +241.141353 0.123343 +243.165631 10.883849 +244.5 0.001855 +245.199997 0.000464 +246 0.000464 +246.849998 0.000927 +247.349998 0.001855 +247.600006 0.000464 +249.399994 0.000927 +250 0.000464 +250.199997 0.000464 +250.8 0.002318 +253.104857 5.80407 +254.899994 0.001391 +255.300003 0.000464 +256 0.002318 +256.366659 0.002782 +257.299988 0.000464 +258 0.000464 +259.700012 0.000464 +259.899994 0.000927 +260.299998 0.002782 +261 0.000464 +261.799988 0.000927 +262.5 0.000464 +262.700012 0.000464 +263.600006 0.000464 +263.899994 0.001391 +264.600006 0.000464 +265.200012 0.000927 +265.5 0.001855 +265.949997 0.001855 +266.200012 0.002318 +266.433329 0.002782 +266.899994 0.002318 +267.200012 0.002318 +268.200012 0.007883 +271.112508 100 +273.849991 0.000927 +274.299988 0.000464 +275 0.000464 +275.200012 0.000464 +279.399994 0.000464 +284 0.000464 +284.299988 0.000464 +285.200012 0.000464 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 139.90058000001682 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 198 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +36.400002 0.001291 +37.25 0.002581 +37.825 0.005162 +39.059868 0.392349 +41.091268 1.241579 +43.069349 1.34741 +44.099998 0.003872 +44.400002 0.003872 +44.900002 0.002581 +45.099998 0.002581 +48.299999 0.001291 +49.099998 0.001291 +49.400002 0.003872 +49.799999 0.007744 +50.099998 0.011616 +51.137963 0.278774 +53.119259 1.045404 +55.0664 2.258589 +56.325 0.005162 +56.599998 0.005162 +56.900002 0.010325 +57.271428 0.018069 +58.450001 0.002581 +58.900002 0.003872 +59.299999 0.001291 +59.5 0.001291 +59.700001 0.002581 +60.5 0.002581 +63.104786 1.564234 +65.093141 44.103147 +67.090017 10.343047 +69.059913 29.69722 +71.080986 0.366537 +71.900002 0.003872 +72.300003 0.002581 +72.5 0.001291 +72.699997 0.001291 +72.900002 0.002581 +73.25 0.002581 +73.862502 0.02065 +74.996597 0.682739 +77.075363 6.406649 +79.050668 3.866705 +81.073778 3.327224 +83.039303 1.628765 +85.023244 0.47753 +85.900002 0.005162 +87.099998 0.027103 +89.112513 6.147234 +91.068282 100 +93.068106 3.018766 +95.031818 2.157921 +97.079712 2.773547 +98.099998 0.003872 +98.400002 0.003872 +98.724998 0.005162 +99.337502 0.010325 +101.068286 0.903436 +103.081352 4.408766 +105.016916 2.594151 +107.03872 7.826334 +109.05 0.689192 +111.02792 0.906017 +115.078045 29.650758 +116.128161 1.571978 +117.114504 2.108877 +119.05942 4.850159 +121.04529 5.864588 +123.084242 0.212953 +124.088236 0.351049 +125.063498 0.678867 +127.06609 5.670995 +128.089379 3.523399 +129.107457 1.349991 +131.121892 4.681087 +132.149068 0.20779 +133.12958 0.183268 +135.064093 1.570687 +137.058593 0.660799 +139.069057 2.285692 +141.132479 12.950105 +144.08672 2.915516 +145.065088 2.780001 +147.082718 1.433881 +149.063964 1.719109 +150.1055 2.064996 +151.117658 2.733538 +153.041459 19.213495 +155.055828 3.631811 +157.12561 0.846648 +159.072567 1.166723 +161.107317 0.105831 +161.825001 0.015487 +163.061464 1.05831 +164.199997 0.010325 +165.059616 0.469787 +168.082711 3.971245 +169.080082 5.39093 +171.037609 0.885367 +172.067151 0.353631 +173.113669 0.358793 +174.090001 0.090344 +175.070002 0.129062 +175.899994 0.010325 +176.100006 0.007744 +176.300003 0.009034 +176.812502 0.010325 +178.094118 0.087762 +179.118087 0.742108 +181.12 0.451718 +183.115433 0.418162 +184.090477 0.271031 +185.099999 0.556258 +187.102219 0.698227 +188.0875 0.02065 +189.157896 0.024522 +189.600006 0.003872 +190.040002 0.006453 +191.110294 0.351049 +191.9 0.006453 +192.650002 0.002581 +193.050003 0.002581 +193.300003 0.001291 +193.5 0.002581 +195.20404 0.127772 +197.140832 4.124829 +198.050932 0.20779 +200.09559 1.521644 +201.899994 0.003872 +203.112501 0.1652 +204.199997 0.001291 +205.030771 0.016778 +205.600006 0.001291 +205.899994 0.001291 +207.199997 0.024522 +208.199997 0.021941 +209.114288 0.018069 +209.874996 0.005162 +210.133336 0.007744 +210.399994 0.001291 +211.111817 0.141968 +211.899994 0.014197 +213.086692 1.377094 +215.126297 1.069926 +215.936667 0.077437 +216.313638 0.028394 +217 0.025812 +217.5 0.003872 +219.199997 0.001291 +219.399994 0.001291 +222.300003 0.001291 +222.849998 0.023231 +223.379996 0.012906 +224.128845 0.134225 +225.100953 0.271031 +226.165875 0.162618 +227.171999 0.096797 +228.122989 0.224568 +229.099997 0.06195 +230.100006 0.001291 +230.300003 0.001291 +233.600006 0.001291 +233.800003 0.001291 +234 0.001291 +235.023077 0.067112 +236.300003 0.005162 +236.899994 0.005162 +237.600006 0.001291 +238.75 0.002581 +239.5 0.003872 +239.800003 0.001291 +240.050003 0.005162 +240.399994 0.005162 +241.17072 0.286518 +242.205334 0.29039 +243.144444 0.348468 +244.300003 0.001291 +245.399994 0.001291 +249.75 0.002581 +250.899994 0.007744 +251.399994 0.003872 +252.114285 0.054206 +253.127248 0.487855 +254.300003 0.001291 +254.75 0.002581 +255.300003 0.002581 +255.699997 0.001291 +256 0.002581 +256.5 0.002581 +256.700012 0.001291 +268.299988 0.001291 +269.125 0.06195 +270 0.001291 +271.14655 0.149712 +272 0.001291 +284 0.001291 +285.5 0.001291 +298.200012 0.001291 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 68.14380000002984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.300000 +# NumPeaks = 274 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +43.299999 0.100604 +54.900002 0.100604 +55.5 0.100604 +55.700001 0.100604 +57.200001 0.100604 +57.400002 0.100604 +67.149998 0.201207 +68.800003 0.100604 +70.199997 0.100604 +71.099998 0.201207 +72.599998 0.100604 +73.800003 0.100604 +74 0.100604 +78.900002 0.100604 +79.800003 0.201207 +80.699997 0.301811 +81.16 2.012072 +83.099998 0.100604 +83.350002 0.201207 +84.599998 0.100604 +84.900002 0.100604 +85.099998 0.301811 +89.800003 0.100604 +90.199997 0.100604 +90.599998 0.301811 +90.800003 0.301811 +91 0.301811 +91.300003 0.503018 +92.199997 0.100604 +92.599998 0.201207 +92.800003 0.402414 +93.099998 0.704225 +93.316669 0.603622 +93.900002 0.201207 +94.816669 0.603622 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0.201207 +142 0.100604 +142.699997 0.100604 +143.349998 0.402414 +144.399994 0.201207 +145.105556 3.62173 +146.199997 0.100604 +146.699997 0.201207 +147.219998 1.006036 +148.699997 0.301811 +149.075005 0.402414 +149.5 0.100604 +150.199997 0.100604 +150.5 0.100604 +150.899994 0.201207 +151.300003 0.201207 +156.600006 0.100604 +156.800003 0.100604 +157.100006 0.100604 +157.300003 0.201207 +159.141379 2.917505 +160.5 0.503018 +160.859998 1.006036 +161.138465 1.307847 +163 0.503018 +163.399994 0.201207 +164.300003 0.100604 +165 0.201207 +165.199997 0.100604 +166.899994 0.100604 +167.449997 0.201207 +168.199997 0.100604 +168.5 0.100604 +168.899994 0.100604 +169.25 0.201207 +170.600006 0.301811 +170.800003 0.301811 +171.333333 0.603622 +171.699997 0.100604 +172.25 0.201207 +173.1625 3.219316 +174 0.100604 +174.199997 0.100604 +174.399994 0.100604 +175.17143 1.408451 +176.699997 0.100604 +177 0.704225 +177.300003 0.301811 +177.849998 0.201207 +178.100006 0.100604 +178.399994 0.201207 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0.201207 +209.050003 0.201207 +209.5 0.100604 +211.699997 0.100604 +212.699997 0.603622 +212.899994 0.704225 +213.257141 1.408451 +214.5 0.100604 +215.266668 3.62173 +216 0.201207 +216.199997 0.100604 +216.800003 0.100604 +217 0.503018 +217.550003 0.201207 +218.899994 0.301811 +219.5 0.100604 +219.800003 0.100604 +220.100006 0.100604 +220.399994 0.201207 +220.899994 0.201207 +221.300003 0.100604 +221.5 0.100604 +225.300003 0.100604 +226.100006 0.100604 +226.300003 0.100604 +226.600006 0.100604 +226.800003 0.201207 +227.200001 0.804829 +227.699997 0.100604 +228.150002 0.201207 +229 0.301811 +229.262501 0.804829 +229.5 0.100604 +230.300003 0.100604 +231.100006 0.603622 +231.399994 0.603622 +231.600006 0.100604 +231.899994 0.100604 +232.199997 0.402414 +232.800003 0.100604 +233.012501 0.804829 +233.560001 0.503018 +233.949997 0.201207 +234.899994 0.100604 +235.100006 0.100604 +235.300003 0.201207 +237.100006 0.100604 +237.300003 0.100604 +240 0.100604 +241.150002 0.201207 +241.5 0.100604 +243 0.100604 +243.199997 0.100604 +244 0.100604 +244.924995 0.402414 +245.300003 0.100604 +245.5 0.201207 +245.800003 0.100604 +247.299998 0.301811 +247.600006 0.301811 +248.150002 0.201207 +248.399994 0.201207 +249 0.201207 +249.575005 0.402414 +253.300003 0.100604 +254.32857 0.704225 +255.355024 40.040241 +256.449997 0.201207 +258.399994 0.100604 +259.100006 0.402414 +259.349991 1.408451 +260.899994 0.100604 +261.100006 0.100604 +262 0.100604 +262.299988 0.100604 +262.5 0.100604 +262.75 0.201207 +263.233337 0.603622 +272.200012 0.100604 +273.353604 9.758551 +274 0.201207 +274.200012 0.100604 +274.399994 0.100604 +274.650009 0.201207 +275.150009 0.201207 +275.600006 0.100604 +276.100006 0.201207 +276.399994 0.100604 +276.600006 0.100604 +291.314989 100 +292.299988 0.100604 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 139.90058000001682 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 254 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +43.200001 0.002083 +45.299999 0.002083 +53 0.002083 +55.299999 0.002083 +57.299999 0.004165 +64.699997 0.004165 +65.099998 0.008331 +65.400002 0.008331 +67.099998 0.004165 +67.400002 0.002083 +67.900002 0.004165 +68.099998 0.002083 +68.300003 0.002083 +68.599998 0.002083 +69.199999 0.012496 +71.199997 0.002083 +71.400002 0.004165 +75.400002 0.002083 +76.099998 0.002083 +76.400002 0.002083 +76.800003 0.002083 +78.950001 0.004165 +81.199997 0.002083 +82.850002 0.004165 +86.900002 0.002083 +88.800003 0.002083 +89.099998 0.002083 +89.75 0.004165 +90 0.002083 +90.375002 0.008331 +90.893752 0.033322 +91.127776 0.037488 +91.400002 0.022909 +91.950001 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0.020826 +200.399994 0.012496 +200.985713 0.029157 +202.25 0.004165 +203.142857 0.014578 +204.300003 0.002083 +207 0.002083 +208.399994 0.002083 +209.199997 0.002083 +210 0.004165 +210.300003 0.002083 +210.962502 0.033322 +211.300003 0.014578 +211.5 0.006248 +211.800003 0.002083 +212.300003 0.002083 +212.899994 0.010413 +213.249997 0.024992 +213.600006 0.006248 +215.085394 1.768161 +217.100006 0.002083 +220.800003 0.002083 +221 0.004165 +221.25 0.004165 +221.600006 0.002083 +223.699997 0.002083 +223.899994 0.002083 +224.150002 0.004165 +224.399994 0.006248 +225.082357 0.07081 +225.800003 0.002083 +226.150002 0.016661 +226.424995 0.008331 +227.040002 0.020826 +227.466665 0.012496 +227.899994 0.002083 +228.199997 0.012496 +228.399994 0.004165 +228.938458 0.027074 +229.33125 0.033322 +230.800003 0.004165 +231.100006 0.002083 +234.800003 0.002083 +235.199997 0.004165 +237.199997 0.004165 +238.349998 0.012496 +238.954997 0.041653 +239.325001 0.041653 +240.199997 0.002083 +241.174999 0.008331 +241.600006 0.002083 +243.130864 1.518244 +244 0.002083 +244.399994 0.002083 +246.899994 0.002083 +251.899994 0.004165 +252.100006 0.002083 +253.068441 0.587304 +254.25 0.004165 +255.849998 0.004165 +256.100006 0.004165 +256.700012 0.004165 +262.600006 0.002083 +264.5 0.002083 +266 0.002083 +266.774994 0.008331 +267.399994 0.002083 +267.700012 0.002083 +268.100006 0.008331 +268.366659 0.012496 +271.105335 100 +273 0.004165 +273.25 0.004165 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 86.85790800006998 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.449000 +# NumPeaks = 280 +# MolecularFingerPrint = 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0.136193 +184.699997 0.238338 +184.899994 0.40858 +185.100006 0.374532 +186.150004 0.40858 +187.078666 2.553626 +187.699997 0.034048 +188.100006 0.102145 +188.399994 0.034048 +188.800003 0.102145 +189.300003 0.102145 +189.525002 0.136193 +190.699997 0.034048 +191.199997 0.068097 +191.600006 0.034048 +192.800003 0.034048 +193.25 0.068097 +196.5 0.034048 +196.800003 0.034048 +197.399994 0.034048 +197.699997 0.034048 +198.399994 0.068097 +199.000004 0.476677 +199.333333 0.40858 +199.949997 0.20429 +200.5 0.102145 +201.214286 0.476677 +201.699997 0.034048 +202.100006 0.034048 +202.399994 0.034048 +202.899994 0.034048 +203.150002 0.136193 +205.100006 0.034048 +205.899994 0.034048 +206.849998 0.068097 +207.5 0.034048 +213 0.170242 +213.300003 0.102145 +213.600006 0.034048 +213.974998 0.136193 +214.199997 0.068097 +214.449997 0.068097 +215.228572 0.238338 +216.800003 0.034048 +217.150002 0.136193 +217.399994 0.034048 +218.399994 0.034048 +218.800003 0.034048 +219.100006 0.034048 +220.800003 0.034048 +226.399994 0.034048 +227.100006 0.034048 +227.300003 0.034048 +227.899994 0.034048 +228.5 0.034048 +228.800003 0.068097 +229 0.034048 +229.199997 0.034048 +229.399994 0.034048 +229.600006 0.034048 +230.100006 0.034048 +231 0.034048 +231.25 0.068097 +232.199997 0.034048 +232.699997 0.034048 +234.100006 0.034048 +237.100006 0.034048 +239 0.034048 +239.5 0.034048 +240.949997 0.068097 +241.300003 0.034048 +241.5 0.034048 +242.199997 0.034048 +242.899994 0.034048 +243.699997 0.034048 +244.399994 0.034048 +244.699997 0.068097 +245.800003 0.034048 +246.600006 0.034048 +246.800003 0.102145 +247.100006 0.034048 +248.100006 0.034048 +249.399994 0.034048 +250.5 0.034048 +251.5 0.034048 +252 0.034048 +252.300003 0.034048 +253.300003 0.034048 +254 0.034048 +254.300003 0.034048 +255.199997 0.034048 +255.600006 0.034048 +255.899994 0.034048 +256.899994 0.034048 +258.299988 0.034048 +259.200012 0.102145 +269 0.068097 +271.399994 0.034048 +272.700012 0.034048 +272.899994 0.034048 +273.150009 0.068097 +273.600006 0.034048 +274 0.034048 +274.349991 0.068097 +275.5 0.068097 +276.399994 0.034048 +281.100006 0.034048 +281.899994 0.034048 +283.200012 0.034048 +284.799988 0.034048 +285.100006 0.034048 +287.449997 0.068097 +295.5 0.068097 +301.050003 0.068097 +301.5 0.034048 +302 0.034048 +303.200012 0.034048 +303.700012 0.034048 +311.200012 0.034048 +313.200012 0.034048 +313.5 0.034048 +314 0.034048 +314.299988 0.034048 +315.799988 0.034048 +316.399994 0.034048 +318.299988 0.034048 +325.5 0.034048 +326.299988 0.034048 +328.799988 0.034048 +329.200012 0.034048 +339.100006 0.034048 +341.949997 0.068097 +344 0.034048 +355.799988 0.034048 +365.600006 0.034048 +384.700012 0.034048 +387.100006 0.034048 + +# SampleName = Epicoprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3 +# InChIKey = QYIXCDOBOSTCEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.471000 +# NumPeaks = 225 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +55.299999 0.00769 +68.599998 0.00769 +70.950001 0.01538 +71.300003 0.00769 +80.699997 0.01538 +81.183331 0.04614 +82.800003 0.01538 +83 0.02307 +83.199997 0.01538 +83.450001 0.01538 +93.300001 0.02307 +93.900002 0.00769 +94.875002 0.092279 +96.199997 0.00769 +96.900002 0.03845 +98.400002 0.00769 +98.800003 0.00769 +105 0.00769 +106.199997 0.00769 +106.800003 0.01538 +107.300003 0.00769 +107.900002 0.00769 +108.300003 0.02307 +109.08182 0.169179 +109.699997 0.00769 +110.099998 0.00769 +110.800003 0.04614 +111 0.04614 +112.199997 0.00769 +112.699997 0.00769 +113.099998 0.01538 +118.300003 0.00769 +119.099998 0.00769 +119.599998 0.00769 +120 0.00769 +120.5 0.01538 +120.864288 0.107659 +121.300003 0.04614 +121.5 0.01538 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+314.100006 0.01538 +314.449997 0.01538 +315 0.04614 +315.200012 0.04614 +315.5 0.092279 +316.799988 0.00769 +328.5 0.00769 +329.299988 0.00769 +329.5 0.00769 +338.700012 0.00769 +339.100006 0.01538 +342.399994 0.01538 +352.899994 0.00769 +353.200012 0.03076 +353.5 0.02307 +353.700012 0.00769 +354.299988 0.00769 +354.799988 0.00769 +355 0.00769 +355.299998 0.02307 +355.700012 0.00769 +356 0.00769 +356.600006 0.03076 +368 0.00769 +368.200012 0.01538 +368.399994 0.00769 +369.100006 0.01538 +369.399994 0.02307 +369.600006 0.02307 +371.390295 100 +372.799988 0.01538 +373 0.01538 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 315.0939919999587 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.500000 +# NumPeaks = 267 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +39.05 0.090488 +41.037288 1.334691 +43.047554 4.162425 +44.400002 0.022622 +44.700001 0.011311 +45.057143 0.158353 +49.299999 0.011311 +50.25 0.045244 +51.077777 0.305395 +51.900002 0.011311 +52.15 0.067866 +52.568749 0.180975 +53.007547 0.59948 +53.799999 0.079177 +55.08771 6.718697 +56 0.033933 +56.299999 0.022622 +56.5 0.033933 +56.856251 0.180975 +57.214286 0.158353 +58.799999 0.011311 +59.1 0.033933 +59.400002 0.011311 +61.900002 0.011311 +62.799999 0.033933 +63.450001 0.022622 +63.900002 0.045244 +65.122143 3.167063 +67.084701 14.195227 +68.099998 0.090488 +69.082927 1.854994 +70 0.022622 +70.400002 0.045244 +71.220832 0.271463 +73.800003 0.011311 +74.199997 0.011311 +74.5 0.045244 +74.699997 0.033933 +77.066485 76.676847 +79.037154 23.685103 +81.125731 11.605022 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+213.178379 0.418505 +213.933329 0.067866 +214.259998 0.169664 +214.849998 0.045244 +215.300003 0.022622 +215.5 0.022622 +217.25 0.022622 +218.100006 0.022622 +218.5 0.011311 +219 0.022622 +219.25 0.022622 +219.5 0.011311 +219.699997 0.011311 +220 0.011311 +220.199997 0.011311 +220.399994 0.011311 +220.899994 0.022622 +221.600006 0.022622 +221.933329 0.067866 +222.525002 0.090488 +223.199997 0.101798 +223.5 0.045244 +224 0.056555 +225.075005 0.045244 +225.300003 0.045244 +226.205406 0.418505 +227.174998 0.226219 +228.079999 0.113109 +228.449997 0.113109 +228.699997 0.011311 +229.100006 0.033933 +229.449997 0.022622 +232.899994 0.011311 +233.100006 0.011311 +234.300003 0.011311 +234.600006 0.011311 +234.800003 0.022622 +235.100006 0.022622 +235.300003 0.011311 +235.5 0.022622 +236.050003 0.022622 +236.300003 0.011311 +236.699997 0.011311 +237.200001 0.090488 +237.699997 0.022622 +238.399994 0.022622 +238.600006 0.022622 +239.033335 0.135731 +239.300003 0.113109 +240 0.033933 +240.199997 0.033933 +240.800003 0.056555 +241.233332 0.135731 +242.300003 0.079177 +242.516668 0.067866 +249.300003 0.011311 +250.100006 0.011311 +250.300003 0.011311 +250.800003 0.022622 +251 0.011311 +251.199997 0.022622 +252.100006 0.022622 +252.399994 0.022622 +253.199997 0.011311 +255.100006 0.033933 +255.300003 0.079177 +256.600006 0.011311 +257.100006 0.011311 +265.949997 0.022622 +267 0.011311 +267.849991 0.022622 +268.150009 0.022622 +269.200012 0.033933 +269.799988 0.022622 +270.050003 0.022622 +270.349991 0.045244 +283 0.011311 +283.600006 0.011311 +285.5 0.011311 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 334.8152000000084 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.400000 +# NumPeaks = 246 +# MolecularFingerPrint = 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0.002471 +251.657144 0.005765 +255.141413 100 +257.100006 0.000412 +268.399994 0.000412 +279.5 0.000412 + +# SampleName = Stigmastanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = LGJMUZUPVCAVPU-BYKIICAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 216 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.799999 0.048828 +39.300001 0.146484 +39.900002 0.097656 +41.15625 1.5625 +42.200001 0.439453 +43.158394 13.378906 +44.299999 0.292969 +45.107627 11.523438 +45.85 0.097656 +50.5 0.048828 +52.450001 0.097656 +52.75 0.195312 +53.099998 0.195312 +53.400002 0.146484 +54 0.439453 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0.048828 +384.700012 0.048828 + +# SampleName = 5-beta-Androstan-17-beta-ol-3-one +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = NVKAWKQGWWIWPM-NOLKSFPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.100000 +# NumPeaks = 249 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39 0.007482 +42.700001 0.007482 +43 0.007482 +43.200001 0.007482 +53.299999 0.007482 +54.900002 0.014963 +55.200001 0.014963 +55.799999 0.007482 +56.725 0.029927 +57.275001 0.059853 +66.199997 0.014963 +67.056249 0.119707 +67.300003 0.097262 +67.599998 0.014963 +67.900002 0.007482 +68.450001 0.014963 +69.016666 0.08978 +69.900002 0.007482 +70.400002 0.007482 +70.800003 0.014963 +71 0.029927 +76.900002 0.007482 +77.5 0.014963 +78 0.022445 +78.350002 0.014963 +79.133332 0.13467 +79.800003 0.014963 +80.300003 0.022445 +81.122857 1.047434 +82.099998 0.007482 +82.460001 0.037408 +82.900002 0.112225 +83.900002 0.007482 +84.099998 0.007482 +84.400002 0.007482 +85.099998 0.074817 +89.900002 0.007482 +90.945 0.149633 +91.699997 0.007482 +92 0.022445 +93.085228 1.316774 +95.072222 2.154721 +96.200001 0.029927 +97.139473 0.568607 +98.099998 0.007482 +98.350002 0.014963 +98.699997 0.007482 +98.900002 0.037408 +99.199997 0.052372 +99.5 0.007482 +103.400002 0.014963 +103.599998 0.007482 +103.800003 0.007482 +104.199997 0.029927 +105.057746 1.062397 +106 0.022445 +106.199997 0.029927 +107.061745 2.229538 +107.800003 0.037408 +108.300003 0.067335 +109.1075 2.094868 +109.900002 0.037408 +110.199997 0.037408 +111.025 0.239413 +111.699997 0.007482 +112.75 0.014963 +113 0.022445 +115.699997 0.007482 +115.900002 0.007482 +116.300003 0.007482 +116.988889 0.13467 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6.134969 +163.184079 1.503816 +163.800003 0.014963 +164.199997 0.007482 +164.5 0.014963 +165.144448 0.13467 +166.100006 0.007482 +166.399994 0.007482 +167 0.007482 +167.399994 0.007482 +168.650002 0.014963 +169.050003 0.014963 +169.349998 0.014963 +169.899994 0.014963 +170.199997 0.007482 +171.100001 0.299267 +171.600006 0.037408 +171.949997 0.04489 +173.203334 3.591202 +174.050003 0.014963 +174.374996 0.029927 +175.173913 1.03247 +177.25098 0.76313 +178.300003 0.007482 +178.600006 0.014963 +178.966665 0.04489 +179.363635 0.082298 +179.699997 0.007482 +180.100006 0.007482 +180.699997 0.014963 +180.899994 0.007482 +181.349998 0.029927 +182.200002 0.022445 +182.699997 0.007482 +182.899994 0.014963 +183.199997 0.007482 +184.287502 0.059853 +185.143557 2.439024 +187.28913 0.688314 +187.699997 0.037408 +188.100006 0.007482 +188.300003 0.029927 +189.192453 0.793057 +190.100006 0.007482 +190.457142 0.052372 +191.200001 0.53868 +192 0.007482 +193.300003 0.022445 +193.5 0.007482 +194.800003 0.007482 +195.199997 0.014963 +195.399994 0.014963 +195.899994 0.007482 +196.949997 0.029927 +197.199997 0.007482 +197.5 0.029927 +198.199997 0.029927 +198.399994 0.04489 +199.194478 3.793207 +200.366662 0.067335 +201.202961 4.548855 +203.259648 0.85291 +203.899994 0.007482 +204.699997 0.007482 +205.199997 0.014963 +205.600006 0.014963 +207.199997 0.007482 +209.25 0.014963 +210.199997 0.014963 +210.800003 0.007482 +211.025002 0.029927 +211.699997 0.007482 +212.100006 0.014963 +212.466665 0.04489 +213.232508 2.117313 +213.924995 0.029927 +215.183078 0.972617 +216.199997 0.022445 +216.399994 0.029927 +217.213047 0.344157 +221.600006 0.014963 +225.300003 0.007482 +226.242857 0.209487 +227.274789 0.890319 +227.899994 0.007482 +228.199997 0.007482 +228.399994 0.007482 +229.285715 0.523717 +230.300003 0.029927 +230.5 0.014963 +230.699997 0.007482 +231.058337 0.08978 +237.299998 0.04489 +238.899994 0.007482 +239.937496 0.059853 +240.650002 0.059853 +241.250001 0.26934 +241.699997 0.037408 +242.25 0.04489 +242.5 0.014963 +242.800003 0.007482 +243.25 0.04489 +243.550003 0.029927 +244.100006 0.029927 +244.5 0.04489 +245.110345 0.867874 +248.550003 0.014963 +250.800003 0.007482 +251.300003 0.007482 +251.5 0.007482 +252 0.007482 +252.5 0.007482 +253.118748 0.119707 +253.814285 0.104743 +255.318253 69.108185 +256.600006 0.007482 +256.849991 0.014963 +257.299988 0.007482 +258 0.127188 +258.317136 0.261858 +259.5 0.007482 +270.200012 0.007482 +270.799988 0.022445 +271.399994 0.04489 +273.327981 100 +274.399994 0.037408 +274.949997 0.014963 +275.399994 0.007482 +346 0.007482 +365.200012 0.007482 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 334.8152000000084 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.400000 +# NumPeaks = 170 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +38.799999 0.000494 +42.700001 0.000247 +53.099998 0.000494 +55.15 0.000494 +63.599998 0.000494 +65 0.001235 +65.400002 0.000247 +68.800003 0.000247 +69 0.000247 +69.400002 0.000247 +77.099998 0.000494 +78 0.000494 +80.800003 0.000247 +81.199997 0.000494 +82.900002 0.000247 +90.989474 0.004691 +91.300003 0.001728 +92.599998 0.000247 +93 0.000247 +93.300003 0.000247 +93.900002 0.000247 +97 0.000247 +104.5 0.000247 +104.75 0.000494 +105.300003 0.000247 +105.925001 0.000988 +106.850002 0.000494 +107.599998 0.000247 +109.5 0.000247 +110.300003 0.000247 +111.099998 0.000494 +116.400002 0.000247 +117.5 0.000247 +117.699997 0.000494 +118 0.000494 +118.400002 0.000247 +118.666664 0.001481 +119.099998 0.001235 +120.300003 0.000247 +120.699997 0.000247 +120.950001 0.000494 +125.900002 0.000247 +127.599998 0.000247 +128 0.000988 +128.399994 0.000247 +129.074999 0.001975 +129.5 0.000494 +130.399994 0.000247 +131.15 0.001975 +132.199997 0.000247 +132.399994 0.000247 +132.699997 0.000247 +132.899994 0.000988 +133.100006 0.000741 +133.5 0.000247 +133.849998 0.000494 +134.199997 0.000247 +135.600006 0.000494 +136.100001 0.000741 +137.019297 0.028148 +138.699997 0.000247 +139.300003 0.000247 +141.199997 0.000247 +142.800003 0.000988 +144.199997 0.000247 +144.600006 0.001235 +144.800003 0.001235 +145.130771 0.00321 +145.399994 0.001235 +148.300003 0.000494 +148.600006 0.000741 +148.928569 0.001728 +149.199997 0.000494 +150.800003 0.000247 +151 0.000494 +152.149999 0.002963 +152.936367 0.005432 +153.399994 0.002222 +153.600006 0.000247 +154.5 0.000247 +154.949997 0.000988 +155.300003 0.000494 +156.150002 0.000494 +156.899994 0.002469 +159.25 0.000494 +164.699997 0.000247 +165.075005 0.000988 +167.800003 0.000247 +168.25 0.000494 +168.600006 0.000247 +168.900002 0.000988 +169.399994 0.000247 +170.199997 0.000247 +171.183332 0.002963 +173.300003 0.000247 +174.800003 0.000247 +175.399994 0.000247 +179.300003 0.000494 +179.5 0.000247 +180 0.000247 +180.832003 0.012346 +181.800003 0.000247 +182.199997 0.000494 +182.399994 0.000247 +183.199997 0.000494 +183.399994 0.000494 +183.775002 0.000988 +184.199997 0.000988 +184.399994 0.000247 +184.600006 0.000247 +185.069231 0.00321 +187 0.000494 +187.300003 0.000247 +189.100006 0.000247 +192.550003 0.000494 +193.100006 0.000494 +194.5 0.000494 +195.100006 0.000247 +195.399994 0.000247 +196.300003 0.000494 +196.800003 0.001235 +197.100003 0.001235 +197.399994 0.000988 +197.899994 0.000247 +198.116671 0.001481 +199.101232 0.240495 +201 0.000247 +201.349998 0.000494 +208.199997 0.000494 +209.025925 0.013333 +209.800003 0.000741 +210.25 0.001975 +210.5 0.000741 +211.199997 0.002716 +211.800003 0.000741 +212.199997 0.000988 +212.899994 0.001728 +213.374996 0.000988 +219.399994 0.000494 +220.5 0.000247 +222.399994 0.000494 +222.83 0.002469 +224.833333 0.001481 +225.399994 0.000247 +227.128775 0.207655 +227.899994 0.000494 +228.300003 0.000247 +235.600006 0.000494 +235.800003 0.000247 +236.399994 0.000741 +237.096923 0.096297 +238.300003 0.000494 +239.800003 0.000247 +240.349998 0.000494 +243.699997 0.000247 +246.600006 0.000247 +247.300003 0.000247 +247.849998 0.000494 +248.600006 0.000247 +249.075005 0.000988 +249.300003 0.000247 +249.600001 0.001481 +249.899994 0.000494 +250.199997 0.001235 +250.5 0.000741 +251.028573 0.003457 +255.135468 100 +257.700012 0.000494 +288.600006 0.000247 +299.899994 0.000247 + +# SampleName = beta-Sitosterol +# InChI = InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = KZJWDPNRJALLNS-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.600000 +# NumPeaks = 271 +# 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+317.600006 0.056625 +322.899994 0.056625 +325.100006 0.11325 +327.299988 0.11325 +327.799988 0.11325 +329.200012 0.056625 +329.399994 0.056625 +337.200012 0.056625 +341.100006 0.11325 +341.299988 0.11325 +341.600006 0.11325 +341.799988 0.056625 +355.5 0.11325 +366.100006 0.056625 +368.100006 0.056625 +369.299988 0.056625 +369.799988 0.056625 +373.600006 0.056625 +378.299988 0.056625 +379.299988 0.11325 +379.5 0.056625 +382.899994 0.056625 +393.899994 0.11325 +394.399994 0.11325 +397.434995 100 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 +# InChIKey = RJKFOVLPORLFTN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 168.14379999999574 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.400000 +# NumPeaks = 302 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +41 0.001905 +41.5 0.001905 +42.099998 0.00381 +43.048386 0.059052 +52.900002 0.001905 +53.200001 0.001905 +53.400002 0.001905 +54.599998 0.001905 +55.074999 0.00762 +55.299999 0.00762 +56.900002 0.001905 +57.25 0.00381 +58.299999 0.001905 +65.199997 0.001905 +65.5 0.001905 +65.800003 0.001905 +66 0.00381 +66.300003 0.001905 +66.5 0.001905 +67.135712 0.026669 +67.900002 0.00381 +68.699999 0.011429 +69.199997 0.011429 +69.599998 0.00381 +70.927274 0.020954 +71.900002 0.001905 +76.5 0.001905 +76.950001 0.00762 +77.400002 0.001905 +78.25 0.00762 +79.154544 0.041908 +79.599998 0.005715 +79.900002 0.001905 +80.300003 0.00762 +81.142553 0.179061 +83.067482 0.544803 +84.099998 0.011429 +85.101216 0.626714 +85.950001 0.00762 +87 0.001905 +90.875002 0.015239 +91.171426 0.026669 +91.900002 0.001905 +92.199997 0.00381 +92.599998 0.013334 +93.058025 0.154297 +93.950001 0.015239 +97.086757 25.373362 +98.599998 0.013334 +99 0.019049 +99.450001 0.015239 +99.800003 0.001905 +100.099998 0.001905 +100.950001 0.00381 +102.800003 0.001905 +103.699997 0.00381 +103.900002 0.001905 +104.199997 0.00381 +104.800003 0.040003 +105.121428 0.106675 +106 0.011429 +109.073503 18.130905 +110.98125 0.030479 +111.222726 0.041908 +112.366669 0.011429 +113.094286 0.066672 +115.199999 0.005715 +115.599998 0.001905 +115.900002 0.001905 +116.674997 0.00762 +117.042856 0.026669 +117.400002 0.013334 +117.800003 0.001905 +119.057408 0.308595 +119.900002 0.011429 +121.093443 0.697196 +123.061905 1.44011 +123.699997 0.005715 +123.900002 0.005715 +124.300003 0.00762 +124.5 0.005715 +125 0.020954 +125.300003 0.022859 +126.199997 0.001905 +127.099998 0.00381 +127.300003 0.00381 +127.5 0.001905 +128 0.001905 +128.300003 0.001905 +128.550003 0.00381 +128.899994 0.009525 +129.800003 0.001905 +130 0.001905 +131.146666 0.228589 +132.177778 0.017144 +133.115875 0.240018 +134 0.009525 +135.120482 0.316215 +135.866664 0.011429 +136.100006 0.001905 +137.143577 0.340978 +138 0.001905 +138.199997 0.001905 +138.399994 0.001905 +139.122498 0.076196 +139.800003 0.001905 +141.100006 0.00762 +141.399994 0.005715 +142 0.001905 +142.300003 0.00381 +143.124244 0.062862 +143.899994 0.00762 +145.109442 0.443843 +147.096865 0.607665 +147.966665 0.011429 +148.374996 0.015239 +149.147458 0.337169 +149.800003 0.001905 +150.050003 0.00381 +151.078313 0.158107 +152.199997 0.00381 +152.899994 0.00381 +153.279996 0.019049 +153.899994 0.001905 +154.300003 0.001905 +154.550003 0.00762 +155.1 0.041908 +155.75 0.00762 +156.399994 0.009525 +157.139682 0.240018 +158.150002 0.011429 +159.128211 0.756248 +161.109314 0.388601 +161.800003 0.001905 +162.025002 0.00762 +162.300003 0.017144 +163.129927 0.521945 +164.050003 0.00762 +164.399994 0.001905 +165.075002 0.091436 +166.699997 0.00762 +167 0.011429 +167.266668 0.011429 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+206.199997 0.00381 +207.177422 0.118104 +207.800003 0.00762 +209.080909 0.20954 +210 0.00381 +210.433334 0.011429 +211.137929 0.220969 +212.399994 0.009525 +213.188559 0.832444 +215.205066 1.880143 +216 0.001905 +216.349998 0.011429 +217.230985 0.135248 +219.242672 0.441938 +220.399994 0.001905 +220.699997 0.00381 +221 0.005715 +221.449997 0.00762 +222 0.011429 +222.424995 0.00762 +223.196176 0.348598 +224.5 0.009525 +225.307792 0.146678 +226 0.001905 +226.600006 0.017144 +227.249237 0.874352 +228.166667 0.011429 +229.207213 0.580997 +231.163478 0.219064 +232.100006 0.001905 +233.236788 0.735294 +234.100001 0.005715 +234.5 0.001905 +235 0.001905 +235.449997 0.011429 +236.199997 0.00381 +236.5 0.001905 +237.31818 0.230494 +239.270158 0.963883 +240.025002 0.00762 +240.300003 0.009525 +241.259166 0.685767 +242.100001 0.005715 +242.699997 0.001905 +243.143752 0.030479 +243.849998 0.00381 +245.293748 0.487656 +246.899994 0.00381 +247.399994 0.001905 +249 0.00381 +249.25 0.00381 +249.849998 0.00381 +251.163635 0.188586 +252 0.005715 +253.271129 0.72577 +254.183332 0.011429 +255.313457 2.066824 +257.26558 0.409555 +258.299988 0.00381 +258.600006 0.001905 +259.150009 0.015239 +259.459998 0.009525 +259.799988 0.001905 +263.600006 0.001905 +264 0.001905 +264.399994 0.005715 +264.600006 0.001905 +265.449997 0.00381 +266.200012 0.001905 +266.899994 0.001905 +267.274994 0.00762 +268.100006 0.00381 +268.299988 0.001905 +269.311536 0.247638 +270.299988 0.00381 +271.309089 0.230494 +272.180011 0.019049 +273.33115 1.076272 +276.600006 0.001905 +277.5 0.00381 +278.183345 0.011429 +279.283547 2.524002 +280.349991 0.00381 +282.100006 0.001905 +282.299988 0.005715 +282.849991 0.019049 +283.2 0.024764 +283.600006 0.00381 +284.799988 0.00381 +285.125008 0.00762 +286.5 0.001905 +287.191678 0.022859 +291.600006 0.001905 +295 0.00381 +295.474998 0.00762 +297.27609 7.202454 +298.5 0.00381 +299.399994 0.001905 +300.299988 0.00762 +310.100006 0.001905 +310.550003 0.00381 +311.150009 0.00762 +311.399994 0.001905 +311.75 0.00762 +312.200012 0.005715 +312.75 0.011429 +315.282433 100 +317.150009 0.00381 +317.550003 0.00381 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 +# InChIKey = RJKFOVLPORLFTN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 168.14379999999574 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.400000 +# NumPeaks = 289 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +39 0.006494 +40.700001 0.006494 +41 0.016234 +41.799999 0.006494 +43.069565 0.896104 +43.799999 0.00974 +44.5 0.003247 +44.700001 0.003247 +45.099998 0.006494 +45.400002 0.006494 +52.299999 0.003247 +52.925001 0.012987 +53.5 0.003247 +54 0.003247 +54.299999 0.006494 +54.599998 0.00974 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1.24026 +105.699997 0.029221 +107.065578 2.584416 +109.075311 94.314935 +111.002679 0.363636 +111.674997 0.012987 +113.120689 0.188312 +113.950001 0.006494 +114.199997 0.003247 +114.400002 0.003247 +114.966667 0.019481 +115.599998 0.006494 +116.099998 0.00974 +117.034999 0.12987 +117.392859 0.090909 +117.800003 0.012987 +119.077922 2 +119.868752 0.051948 +121.099226 4.191558 +123.053619 8.792208 +124.400002 0.019481 +125 0.142857 +126 0.003247 +126.300003 0.006494 +126.783335 0.019481 +127.271428 0.022727 +127.850002 0.006494 +128.100006 0.003247 +128.300003 0.016234 +128.5 0.019481 +129.131427 0.227273 +131.149107 1.454545 +133.154445 2.337662 +135.137117 1.801948 +137.132542 1.915584 +137.916662 0.019481 +138.25 0.006494 +139.072826 0.298701 +140.899994 0.019481 +141.199997 0.016234 +141.399994 0.022727 +142.100006 0.019481 +143.116216 0.720779 +145.125777 2.506494 +147.164563 2.675325 +149.101575 1.649351 +149.800003 0.022727 +150.199997 0.025974 +151.150001 0.448052 +151.899994 0.003247 +152.150002 0.006494 +152.949997 0.025974 +153.300001 0.022727 +153.800003 0.003247 +155.019696 0.214286 +157.152123 1.681818 +158.065002 0.12987 +159.128096 3.512987 +161.153909 1.993506 +163.163529 2.483766 +164.150002 0.045455 +164.399994 0.025974 +165.113558 0.383117 +166.699997 0.022727 +166.899994 0.022727 +167.112505 0.025974 +167.399994 0.025974 +167.800003 0.006494 +168.033335 0.019481 +168.300003 0.00974 +169.133333 0.233766 +169.899994 0.00974 +170.100006 0.022727 +171.08841 1.737013 +172 0.042208 +173.173445 2.714286 +175.107505 1.730519 +176.233334 0.077922 +177.213542 2.493506 +178.200001 0.045455 +179.186003 0.162338 +180.300003 0.016234 +181.133332 0.097403 +183.189963 0.873377 +184.241666 0.038961 +185.147988 1.12987 +187.159564 1.935065 +189.194231 2.363636 +190.260001 0.032468 +191.136363 0.857143 +192.100006 0.003247 +193.071429 0.068182 +195.188001 0.324675 +196.227273 0.071429 +197.189333 0.974026 +198.070004 0.032468 +199.217943 1.230519 +201.144015 2.603896 +203.179619 0.50974 +204.050003 0.006494 +204.300003 0.003247 +205.201063 0.305195 +206.199997 0.006494 +206.399994 0.003247 +207.204085 0.159091 +208.100006 0.016234 +209.203884 0.668831 +210.071427 0.045455 +210.399994 0.016234 +211.229204 0.733766 +212.25 0.064935 +213.222 2.272727 +215.195173 3.363636 +216.5 0.016234 +217.254348 0.298701 +218 0.00974 +218.199997 0.003247 +219.259769 0.282468 +220 0.003247 +220.399994 0.003247 +221.066666 0.038961 +221.399994 0.006494 +223.225419 1.162338 +225.202459 0.396104 +226.349998 0.038961 +227.230378 1.720779 +228.040002 0.016234 +228.300003 0.00974 +229.231641 1.087662 +230.300003 0.032468 +231.15652 0.597403 +232.050003 0.006494 +233.243501 0.649351 +234.100006 0.003247 +234.800003 0.016234 +235.300003 0.019481 +235.5 0.00974 +236 0.016234 +236.459998 0.032468 +237.277942 0.441558 +239.266735 3.181818 +241.251628 1.396104 +242.333333 0.019481 +242.699997 0.003247 +243.310001 0.064935 +243.849998 0.006494 +244.150002 0.006494 +245.296519 1.025974 +246.899994 0.003247 +247.300003 0.00974 +247.5 0.003247 +247.699997 0.003247 +251.18644 0.383117 +252.025002 0.012987 +252.399999 0.00974 +253.274419 1.116883 +255.318153 4.077922 +257.320531 0.853896 +258.249992 0.025974 +259.349995 0.051948 +260.700012 0.003247 +261.700012 0.003247 +263.299988 0.006494 +264.306673 0.048701 +265.5 0.003247 +265.700012 0.003247 +266.799988 0.003247 +267.399994 0.012987 +267.600006 0.003247 +268.200012 0.016234 +269.243662 0.461039 +270.150009 0.012987 +270.449997 0.006494 +271.334212 0.37013 +273.340655 1.285714 +274.100006 0.00974 +275.5 0.003247 +276.5 0.003247 +276.899994 0.003247 +277.299988 0.00974 +277.5 0.003247 +277.949997 0.006494 +278.462498 0.025974 +279.325945 3.003247 +280.25 0.006494 +282.100006 0.006494 +282.324989 0.012987 +283.269564 0.074675 +284.100006 0.003247 +284.299988 0.003247 +284.5 0.003247 +284.700012 0.006494 +285.100006 0.003247 +285.5 0.003247 +286.050003 0.012987 +286.299988 0.006494 +287.130771 0.084416 +287.728572 0.022727 +289 0.003247 +293.299988 0.003247 +295.100006 0.003247 +295.299988 0.003247 +295.600006 0.006494 +297.286947 7.86039 +298.299988 0.012987 +298.949997 0.012987 +299.5 0.003247 +299.700012 0.003247 +300.266663 0.038961 +300.600006 0.003247 +305.600006 0.003247 +308.700012 0.003247 +309.200012 0.003247 +311.899994 0.006494 +312.700012 0.003247 +312.899994 0.00974 +313.525002 0.025974 +313.899994 0.019481 +315.28793 25.769481 +316.299988 0.00974 +316.700002 0.00974 +317 0.003247 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 334.8152000000084 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.400000 +# NumPeaks = 190 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +31.5 0.001866 +36.5 0.001866 +37 0.003733 +37.200001 0.003733 +37.5 0.007465 +39.037037 0.50391 +41.098165 0.406861 +41.799999 0.009332 +43.082456 0.425524 +44 0.003733 +44.299999 0.001866 +44.5 0.001866 +44.799999 0.001866 +47.099998 0.001866 +48.599998 0.001866 +48.950001 0.003733 +49.200001 0.003733 +49.400002 0.001866 +49.700001 0.011198 +51.110393 0.664415 +53.100238 3.141039 +55.043417 5.330248 +56.124999 0.007465 +56.400002 0.003733 +56.65 0.003733 +56.900002 0.001866 +57.3 0.009332 +58.800001 0.005599 +59.099998 0.003733 +59.400002 0.005599 +59.599998 0.001866 +60.099998 0.001866 +60.799999 0.003733 +61.4 0.029861 +65.078986 69.114052 +67.153751 0.149307 +69.031468 7.50266 +71.014634 0.153039 +71.900002 0.001866 +72.400002 0.003733 +72.850002 0.003733 +75.012876 0.869711 +77.083727 10.987104 +78.032782 6.769191 +81.072061 34.135235 +82.849999 0.014931 +83.199997 0.007465 +83.599998 0.001866 +84.300003 0.003733 +85.099998 0.003733 +85.400002 0.003733 +85.900002 0.011198 +86.450001 0.003733 +89.087291 6.461246 +91.058519 100 +93.064051 3.11491 +95.003637 0.410593 +96.099999 0.027995 +96.900002 0.005599 +97.199997 0.003733 +97.599998 0.003733 +97.800003 0.001866 +98.099998 0.003733 +98.350002 0.003733 +98.599998 0.007465 +98.933334 0.022396 +99.649998 0.014931 +101.101881 1.190721 +103.062269 2.829361 +105.025829 10.130457 +106.019494 5.677386 +107.009334 1.39975 +109.046147 4.020082 +110.0125 0.029861 +111.220832 0.044792 +112.166664 0.011198 +115.064801 10.402941 +118.087097 3.182098 +119.03144 3.811052 +121.015498 2.793901 +121.800003 0.005599 +122.099998 0.007465 +123.358335 0.022396 +123.975 0.007465 +127.098151 15.542823 +128.074493 31.460779 +131.083917 5.918143 +134.09858 1.840205 +137.027803 20.204923 +139.024898 1.36429 +141.102398 6.226088 +142.091886 0.781994 +143.118069 1.507997 +144.081015 1.985779 +145.026458 1.664769 +147.102108 1.948452 +148.090005 0.018663 +152.088959 66.400403 +153.083281 14.288647 +155.055148 3.154103 +156.0712 0.933167 +157.098725 2.049234 +158.120001 0.074653 +159.133332 0.100782 +160.105883 0.063455 +160.973683 0.03546 +163.074496 1.390418 +164.232728 0.410593 +165.080171 1.091805 +166.5 0.02053 +169.071122 4.523992 +170.064677 1.500532 +171.049697 1.84767 +171.97857 0.026129 +172.299997 0.050391 +172.962498 0.029861 +175.085982 0.199698 +176.300003 0.005599 +176.600006 0.005599 +177.025002 0.014931 +177.5 0.003733 +178.100006 0.022396 +179.138519 0.50391 +181.093194 20.456878 +184.086591 3.952894 +185.334998 0.074653 +186.100006 0.007465 +187.092858 0.156772 +189.150005 0.014931 +190 0.003733 +190.5 0.003733 +191 0.011198 +191.300003 0.003733 +191.979999 0.018663 +192.219998 0.018663 +193 0.013064 +193.5 0.011198 +193.699997 0.003733 +194.100006 0.005599 +194.300003 0.011198 +195.48421 0.070921 +197.123031 8.103619 +199.153825 2.097759 +200.142623 0.113846 +201.254547 0.02053 +205.800003 0.001866 +206.899994 0.005599 +207.199997 0.007465 +208.130231 0.240757 +209.146847 0.621489 +210.128302 0.395663 +212.162502 0.164237 +212.883329 0.022396 +213.410526 0.03546 +214.899994 0.001866 +215.100006 0.001866 +215.75 0.003733 +217.75 0.003733 +218.100006 0.003733 +219.0575 0.149307 +220.150002 0.007465 +220.699997 0.001866 +221.050003 0.011198 +221.399994 0.001866 +222 0.001866 +222.849998 0.003733 +223.25 0.003733 +223.5 0.003733 +223.899994 0.013064 +224.100006 0.011198 +224.300003 0.011198 +225.16159 0.563633 +226.081862 0.380732 +227.103722 0.350871 +228.199997 0.001866 +229.199997 0.001866 +235.050003 0.007465 +235.899994 0.016797 +236.141669 0.022396 +237.181092 0.444187 +238.300003 0.007465 +238.5 0.003733 +239.199997 0.001866 +239.399994 0.001866 +240.399994 0.003733 +253.080357 0.104515 +253.899994 0.003733 +254.199997 0.003733 +254.399994 0.001866 +254.978124 0.059723 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.300000 +# NumPeaks = 144 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +68.800003 0.004275 +79.199997 0.004275 +79.5 0.004275 +80.300003 0.008549 +80.5 0.004275 +80.800003 0.008549 +81.099998 0.008549 +81.300003 0.004275 +83.049999 0.008549 +90.800003 0.004275 +91.099998 0.004275 +92.75 0.017098 +93.400002 0.004275 +94.724998 0.017098 +95.049999 0.051295 +95.350002 0.017098 +96.099998 0.004275 +102.099998 0.004275 +104.699997 0.004275 +105.049999 0.008549 +105.450001 0.008549 +106 0.008549 +106.805882 0.145336 +107.187999 0.21373 +108.812503 0.034197 +109.224998 0.017098 +109.5 0.004275 +111.199997 0.004275 +116.800003 0.004275 +118.099998 0.004275 +120.049999 0.008549 +120.850002 0.068394 +121.283335 0.10259 +121.699997 0.004275 +123.800003 0.004275 +130.600006 0.004275 +131.5 0.004275 +132.699997 0.012824 +133.177782 0.038471 +134.199997 0.004275 +135.225002 0.068394 +142.800003 0.004275 +143.300003 0.004275 +144 0.004275 +144.800003 0.008549 +145 0.021373 +145.379999 0.042746 +145.899994 0.008549 +147.146235 0.795076 +147.800003 0.008549 +148.300003 0.004275 +148.899994 0.008549 +149.100006 0.004275 +154.800003 0.008549 +157 0.017098 +157.899994 0.004275 +158.100006 0.008549 +158.399994 0.008549 +159.086458 0.410362 +159.899994 0.004275 +161.199997 0.059844 +162.199997 0.004275 +167 0.004275 +168.899994 0.004275 +169.199997 0.034197 +169.600006 0.012824 +169.800003 0.017098 +171.032342 2.299735 +171.949997 0.017098 +173.153206 1.799607 +175.100006 0.021373 +175.300003 0.021373 +178.100006 0.004275 +180.75 0.008549 +181.100006 0.004275 +183.050003 0.008549 +185.177272 0.094041 +185.800003 0.004275 +186.962498 0.034197 +187.199997 0.008549 +187.5 0.017098 +188.699997 0.004275 +188.899994 0.004275 +190 0.004275 +192.600006 0.004275 +193.5 0.004275 +195.300003 0.004275 +197.199997 0.034197 +197.5 0.008549 +198.300003 0.008549 +198.600006 0.004275 +198.800003 0.012824 +199.275002 0.017098 +199.699997 0.004275 +206.899994 0.008549 +207.300003 0.004275 +209.199997 0.017098 +210.100006 0.004275 +210.300003 0.004275 +211.32268 0.414636 +212.100006 0.012824 +212.699997 0.008549 +212.899994 0.004275 +213.300003 0.004275 +213.600006 0.004275 +215.399994 0.004275 +217.100006 0.008549 +220.5 0.004275 +220.949997 0.008549 +221.5 0.004275 +222.650002 0.017098 +223.100006 0.025648 +223.300003 0.008549 +224.200002 0.012824 +225.102633 0.162435 +225.75 0.017098 +226.199997 0.004275 +230.600006 0.004275 +234.5 0.004275 +235.033333 0.025648 +235.5 0.017098 +236.699997 0.004275 +237 0.004275 +238.199997 0.004275 +239.040001 0.085492 +248.5 0.004275 +249.157144 0.059844 +249.583338 0.025648 +249.800003 0.004275 +250.100006 0.004275 +250.300003 0.004275 +250.600006 0.004275 +251.199997 0.004275 +251.5 0.004275 +252 0.021373 +252.316668 0.025648 +264 0.004275 +264.200012 0.008549 +264.449997 0.017098 +264.799988 0.008549 +265 0.008549 +267.233427 100 +284.899994 0.004275 +381.399994 0.008549 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 211 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +41 0.004038 +43.400002 0.004038 +54.599998 0.008076 +54.799999 0.016152 +55 0.004038 +55.316666 0.024229 +57.299999 0.004038 +64.199997 0.004038 +65.099998 0.004038 +65.300003 0.004038 +65.699997 0.004038 +67.075861 0.117105 +67.800003 0.004038 +68.300003 0.004038 +69.300003 0.028267 +69.599998 0.004038 +70.5 0.004038 +71.049999 0.008076 +74.800003 0.004038 +77.199997 0.008076 +77.400002 0.004038 +78.099998 0.008076 +78.868752 0.06461 +79.199997 0.040381 +81.11747 1.340656 +82.549999 0.024229 +83.275002 0.06461 +84.900002 0.004038 +85.300003 0.004038 +86.800003 0.008076 +89.300003 0.004038 +89.900002 0.008076 +90.300003 0.008076 +90.5 0.016152 +90.972223 0.218058 +91.900002 0.008076 +93.044047 0.339202 +94.037499 0.032305 +95.035849 1.284122 +96.25 0.008076 +96.5 0.020191 +96.843752 0.06461 +97.099998 0.028267 +97.408335 0.048457 +100.800003 0.004038 +103.300003 0.012114 +103.5 0.004038 +104.099998 0.020191 +105.030667 1.211436 +106.025 0.048457 +107.034341 1.469876 +107.800003 0.012114 +109.121505 0.75109 +110.350002 0.008076 +110.599998 0.008076 +111 0.036343 +113 0.008076 +115.099998 0.004038 +115.400002 0.008076 +115.699997 0.004038 +117.167567 0.14941 +117.975 0.016152 +119.053703 0.436117 +119.900001 0.036343 +121.154504 0.896463 +121.800003 0.008076 +122 0.008076 +123.093182 0.355355 +124.199997 0.004038 +124.900002 0.008076 +125.199997 0.008076 +126.599998 0.004038 +128.199997 0.004038 +128.399994 0.004038 +129.166668 0.072686 +129.883329 0.024229 +131.092209 0.62187 +133.180954 1.017606 +134.362497 0.032305 +135.139767 0.690518 +136.150002 0.008076 +137.230002 0.080762 +137.5 0.020191 +139.199997 0.004038 +140.5 0.008076 +140.699997 0.008076 +141 0.008076 +141.399994 0.008076 +142.199997 0.016152 +142.995831 0.19383 +143.963638 0.088839 +145.093045 3.367792 +147.11775 1.865611 +148.300003 0.008076 +149.141893 0.597642 +150.300003 0.004038 +151.275002 0.048457 +152.699997 0.004038 +153.300003 0.008076 +154.399994 0.004038 +154.800003 0.020191 +155 0.020191 +155.399994 0.012114 +155.699997 0.004038 +156 0.012114 +156.199997 0.008076 +157.2459 0.246325 +157.874996 0.032305 +159.132742 4.328864 +161.131314 2.398643 +163.221052 0.153449 +164.899994 0.004038 +165.100006 0.004038 +165.300003 0.004038 +165.899994 0.004038 +166.650002 0.008076 +167.100006 0.008076 +167.699997 0.004038 +167.899994 0.004038 +168.399994 0.008076 +168.899994 0.004038 +169.300001 0.028267 +169.800003 0.008076 +171.138711 0.625909 +173.195138 2.49152 +175.165934 0.734938 +176.800003 0.008076 +177.199997 0.016152 +177.399994 0.020191 +177.600006 0.004038 +179.150002 0.008076 +180 0.008076 +180.25 0.008076 +181.077777 0.072686 +182.399994 0.012114 +182.899994 0.016152 +183.33 0.040381 +184.312502 0.032305 +185.145284 1.284122 +186.224998 0.032305 +186.5 0.032305 +187.17794 0.823776 +188.150002 0.008076 +188.600006 0.024229 +189.349999 0.145372 +191 0.008076 +191.399994 0.004038 +192.600006 0.004038 +193.199997 0.004038 +193.399994 0.004038 +193.899994 0.004038 +194.199997 0.004038 +194.399994 0.008076 +194.600006 0.008076 +195.170368 0.109029 +196.300003 0.016152 +197.020001 0.080762 +197.379996 0.040381 +197.699997 0.016152 +199.202304 3.856404 +200.121053 0.153449 +200.5 0.024229 +201.240912 0.177677 +204.899994 0.004038 +205.150002 0.008076 +205.600006 0.004038 +207.300003 0.004038 +208.099998 0.016152 +208.874996 0.016152 +209.218184 0.044419 +210.449997 0.008076 +210.899994 0.040381 +211.200002 0.100953 +211.971427 0.028267 +213.222869 2.225004 +214 0.032305 +214.600006 0.008076 +218.899994 0.008076 +219.5 0.004038 +221.199997 0.004038 +222 0.004038 +222.300003 0.008076 +223.037313 0.270554 +223.600006 0.032305 +224.199997 0.004038 +224.399994 0.004038 +224.800003 0.012114 +225.100006 0.016152 +225.374996 0.016152 +225.899994 0.024229 +226.324242 0.133258 +227.243897 1.720239 +228.199997 0.004038 +235.399994 0.004038 +236.199997 0.004038 +236.525002 0.016152 +237.275 0.161525 +238.199997 0.004038 +238.399994 0.012114 +239.199997 0.008076 +239.399994 0.004038 +239.800003 0.020191 +240.100006 0.028267 +240.378946 0.076724 +243.600006 0.008076 +247.800003 0.004038 +251.050003 0.008076 +251.899994 0.008076 +252.399994 0.008076 +255.316322 100 +257 0.008076 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 315.0939919999587 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.500000 +# NumPeaks = 215 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +71 0.002306 +78.900002 0.002306 +79.149998 0.004613 +80.7 0.011531 +81.099998 0.004613 +81.5 0.002306 +83.099998 0.002306 +85 0.009225 +85.199997 0.006919 +85.5 0.002306 +91 0.006919 +91.5 0.002306 +93.074999 0.009225 +93.5 0.002306 +94.740001 0.011531 +95.133331 0.013838 +95.599998 0.002306 +96.900002 0.002306 +97.199997 0.002306 +99 0.002306 +99.199997 0.004613 +105 0.004613 +105.199997 0.002306 +105.649998 0.004613 +106.992392 0.212177 +108.199997 0.004613 +108.400002 0.002306 +109.135294 0.039207 +110.833333 0.013838 +111.340001 0.011531 +111.699997 0.002306 +114.099998 0.002306 +115.400002 0.002306 +119 0.032288 +119.900002 0.011531 +120.099998 0.016144 +121.073373 1.559041 +121.800003 0.004613 +122.099998 0.002306 +122.800003 0.002306 +123 0.002306 +123.5 0.004613 +124.975 0.009225 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+257.133341 0.013838 +257.650009 0.013838 +264 0.002306 +264.600006 0.006919 +265.100006 0.002306 +265.899994 0.023063 +267.222369 22.744465 +268.316655 0.013838 +268.600006 0.002306 +269 0.004613 +269.200012 0.002306 +270.150002 0.009225 +271.200012 0.002306 +280.200012 0.002306 +280.700012 0.002306 +281.700012 0.002306 +282.349991 0.004613 +282.700012 0.004613 +283.150009 0.009225 +283.449997 0.027675 +285.255728 100 +286.899994 0.002306 +287.700012 0.002306 +328.700012 0.002306 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 139.90058000001682 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 192 +# MolecularFingerPrint = 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0.019208 +78.19 0.069848 +79.03149 0.410358 +81.074331 1.23806 +81.983334 0.010477 +83.041 0.349241 +83.800003 0.005239 +84 0.005239 +85.058334 0.209545 +86.300003 0.005239 +86.5 0.005239 +86.962501 0.01397 +89.091536 2.434212 +91.05887 50.123108 +93.073567 1.096618 +95.004933 2.088463 +97.054959 1.267746 +98 0.001746 +98.5 0.001746 +98.950001 0.006985 +99.699997 0.001746 +100.199997 0.001746 +100.400002 0.003492 +101.111904 0.073341 +103.055402 1.648419 +105.01016 3.16238 +107.034447 5.90567 +109.04432 2.643756 +111.023237 3.862608 +112.400002 0.008731 +113.122581 0.108265 +115.066125 4.08263 +117.084985 3.384148 +119.052267 16.79152 +121.021607 8.760717 +122.996939 1.026769 +125.028713 0.705467 +127.084533 1.941781 +128.109472 2.212443 +129.093232 2.631533 +131.110395 10.314841 +133.076123 2.449928 +135.038045 3.965635 +137.030576 3.609409 +139.093163 0.408612 +141.126873 17.434124 +145.029824 21.148305 +147.099713 7.300889 +149.043307 28.539997 +153.029694 97.948208 +155.052955 3.132694 +155.938458 0.090803 +157.130192 1.723506 +159.075896 16.024936 +161.120588 0.474968 +163.076169 1.157735 +165.039487 11.444637 +169.069226 24.342117 +171.053978 0.614665 +173.096607 4.630939 +175.109615 3.123963 +176.300003 0.020954 +177.122807 0.398135 +178.114065 1.018038 +179.066885 0.532593 +181.073514 1.292193 +183.091283 3.525591 +185.100939 2.233398 +187.099225 10.819495 +188 0.024447 +189.157893 0.066356 +191.073609 2.448181 +192 0.006985 +192.199997 0.005239 +193.054545 0.038417 +197.121989 26.413118 +200.098835 5.697871 +201.093903 4.582046 +203.094455 0.944698 +204.25 0.010477 +205.015928 0.197321 +206.150002 0.006985 +207.050487 0.179859 +208.081816 0.076833 +209.10875 0.139697 +211.075344 1.522692 +213.086147 3.80673 +215.098164 62.196378 +217.123256 0.150174 +217.800003 0.001746 +218.899994 0.003492 +219.100006 0.005239 +219.449997 0.003492 +221.100006 0.001746 +221.300003 0.001746 +221.699997 0.001746 +222.100006 0.003492 +223.091665 0.041909 +225.11513 6.440009 +226.113707 1.681597 +227.14308 1.564601 +228.079276 1.786369 +229.128691 1.667627 +230.349998 0.006985 +231.062504 0.01397 +231.300003 0.003492 +233.899994 0.003492 +235.049463 0.324794 +236.005 0.069848 +237.25 0.010477 +237.899994 0.003492 +238.25 0.003492 +238.674999 0.006985 +239.121053 0.033178 +241.147234 0.820717 +243.17678 35.119702 +244.699997 0.001746 +245 0.001746 +245.300003 0.003492 +245.650002 0.006985 +246.399994 0.001746 +247.125004 0.006985 +247.550003 0.006985 +248.199997 0.001746 +248.800003 0.001746 +249.600006 0.003492 +250 0.005239 +250.739999 0.017462 +251.199997 0.010477 +253.117934 22.531301 +255.025002 0.006985 +256.316671 0.020954 +260.5 0.001746 +260.700012 0.001746 +263.299988 0.001746 +264.200012 0.006985 +265.200012 0.005239 +265.799988 0.001746 +266 0.001746 +266.399994 0.001746 +266.600006 0.001746 +266.799988 0.005239 +267.200012 0.003492 +267.600006 0.005239 +268.177785 0.015716 +268.5 0.01397 +269.195536 0.195575 +271.122879 100 +273.100006 0.001746 +284.324989 0.006985 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 +# InChIKey = RJKFOVLPORLFTN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 168.14379999999574 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.400000 +# NumPeaks = 297 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +38.200001 0.003355 +39 0.00671 +40.5 0.010065 +41.113636 0.073808 +43.052207 3.952092 +44.599998 0.003355 +44.95 0.026839 +45.400002 0.00671 +50.299999 0.003355 +50.700001 0.003355 +51 0.01342 +53.142858 0.046969 +53.700001 0.003355 +53.950001 0.00671 +55.086364 0.442849 +55.950001 0.01342 +56.425001 0.01342 +57.2 0.107357 +57.900002 0.003355 +58.400002 0.003355 +58.839999 0.033549 +59.5 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0.01342 +244 0.010065 +244.300003 0.020129 +245.348147 0.090583 +246.899994 0.003355 +247.300003 0.010065 +247.600006 0.003355 +247.800003 0.003355 +249.2 0.073808 +250.060001 0.016775 +250.5 0.036904 +251.078571 0.093938 +252.399994 0.003355 +253.261363 0.295233 +254.312496 0.053679 +255.312012 1.117187 +256.183339 0.040259 +257.22609 0.154326 +258.274994 0.01342 +258.725006 0.01342 +259.240002 0.033549 +261.100006 0.003355 +261.299988 0.003355 +262.200012 0.003355 +262.5 0.003355 +263.399994 0.003355 +264.379993 0.033549 +264.799988 0.003355 +265.200012 0.003355 +266.899994 0.010065 +267.200012 0.01342 +267.5 0.00671 +267.899994 0.003355 +268.150009 0.01342 +268.449997 0.00671 +269 0.030194 +269.207153 0.046969 +269.75 0.020129 +270.200012 0.01342 +271.263641 0.073808 +271.899994 0.023484 +272.190012 0.033549 +273.321669 0.201295 +277.449997 0.01342 +277.799988 0.003355 +278.200012 0.00671 +279.297181 0.476398 +281 0.00671 +281.299988 0.003355 +281.799988 0.003355 +282.125008 0.01342 +282.399994 0.003355 +282.600006 0.010065 +283.25 0.026839 +283.899994 0.003355 +284.399994 0.003355 +284.899994 0.016775 +285.399994 0.003355 +285.600006 0.003355 +285.949997 0.01342 +286.299988 0.00671 +286.600006 0.00671 +286.833323 0.020129 +287.400002 0.026839 +295 0.00671 +295.200012 0.003355 +296.100006 0.003355 +297.291726 0.972926 +299 0.003355 +299.700002 0.010065 +300 0.016775 +300.283325 0.020129 +300.575005 0.026839 +313.200012 0.003355 +313.399994 0.003355 +314.150002 0.01342 +315.263559 0.79176 +316.100006 0.003355 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 249 +# MolecularFingerPrint = 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0.073801 +273.269228 1.918819 + +# SampleName = 5-beta-Androstane-3-alpha,17-beta-diol +# InChI = InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = CBMYJHIOYJEBSB-GCFMDFLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.300000 +# NumPeaks = 196 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111011000000100010101011010010101100111000000000000000000000000000 +41.199999 0.005368 +42.400002 0.001789 +42.599998 0.001789 +43.199999 0.005368 +51.400002 0.001789 +52.75 0.003579 +53.799999 0.001789 +54.299999 0.003579 +55.135714 0.050105 +55.5 0.005368 +56.599998 0.003579 +56.933333 0.010737 +57.5 0.001789 +63.599998 0.001789 +65.149998 0.007158 +66.099998 0.008947 +66.986668 0.214734 +69.066872 0.291681 +70.25 0.003579 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0.072067 +283.600006 0.100894 +284.799988 0.014413 +285 0.057654 +285.600006 0.04324 +291.200012 0.014413 +292 0.014413 +293 0.014413 +293.299988 0.028827 +294 0.014413 +294.299988 0.014413 +294.700012 0.014413 +295.100006 0.100894 +295.299988 0.072067 +295.5 0.04324 +295.949997 0.028827 +296.5 0.028827 +297 0.115307 +297.374992 0.057654 +297.75 0.028827 +298.100006 0.014413 +299.050003 0.028827 +299.600006 0.028827 +302.100006 0.014413 +304.200012 0.014413 +305.100006 0.014413 +307.200012 0.028827 +308.299988 0.014413 +309 0.014413 +309.200012 0.014413 +309.399994 0.028827 +309.600006 0.014413 +310.050003 0.028827 +311.100006 0.014413 +311.299988 0.04324 +311.650002 0.057654 +314.899994 0.014413 +318.399994 0.014413 +320.700012 0.014413 +321.899994 0.014413 +322.899994 0.014413 +323.200012 0.028827 +323.5 0.028827 +324.299988 0.014413 +324.700012 0.014413 +325.299988 0.014413 +326.600006 0.014413 +329 0.014413 +333.399994 0.028827 +337 0.014413 +337.25 0.028827 +338.600006 0.014413 +339.349991 0.028827 +351.100006 0.04324 +351.550003 0.057654 +353.299988 0.028827 +353.700012 0.057654 +366.200012 0.014413 +366.700012 0.014413 +379.600006 0.028827 +381.200012 0.014413 +381.5 0.028827 +381.899994 0.028827 + +# SampleName = Testosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = MUMGGOZAMZWBJJ-YDJBNQETSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 83.79386400002886 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.300000 +# NumPeaks = 267 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.599998 0.00073 +39.200001 0.00073 +40.9 0.003648 +41.5 0.00073 +42.299999 0.00073 +42.700001 0.001459 +43.25 0.002919 +44.799999 0.00073 +45 0.00073 +52.099998 0.00073 +52.799999 0.002189 +53.25 0.001459 +54.200001 0.00073 +54.5 0.002189 +54.900002 0.004378 +55.099998 0.005837 +56.549999 0.001459 +56.799999 0.001459 +57.300001 0.004378 +64.800001 0.002189 +65.400002 0.00073 +66.199997 0.00073 +67.055555 0.013134 +67.300003 0.005837 +68.5 0.001459 +69.077143 0.025538 +70.5 0.001459 +70.699997 0.001459 +71.099998 0.001459 +71.450001 0.001459 +72.199997 0.001459 +72.5 0.00073 +72.900002 0.002919 +73.325001 0.005837 +76.099998 0.001459 +76.400002 0.001459 +76.800003 0.002919 +77.099998 0.002919 +77.400002 0.00073 +78 0.00073 +79.004762 0.061292 +79.599998 0.002189 +80 0.001459 +81.099333 0.2189 +83.058236 0.628972 +84.775 0.017512 +89.900002 0.00073 +90.300003 0.002189 +90.991304 0.033565 +91.599998 0.00073 +91.850002 0.002919 +93.082222 0.164175 +95.067902 0.472824 +97.059816 17.598815 +99.244444 0.013134 +99.800003 0.00073 +100.75 0.001459 +102 0.00073 +102.900002 0.002189 +103.300001 0.002189 +103.699997 0.002189 +103.900002 0.002189 +104.979592 0.107261 +107.087607 0.341484 +109.043644 11.719896 +111.006896 0.042321 +112.199997 0.00073 +113 0.005837 +113.599998 0.00073 +114.699997 0.00073 +115.400002 0.002189 +116.149998 0.001459 +116.5 0.00073 +117.123528 0.012404 +118 0.002189 +118.972882 0.086101 +121.06653 0.531927 +123.031367 0.977023 +125.073076 0.018971 +126.800003 0.00073 +127 0.001459 +127.5 0.00073 +127.900002 0.001459 +128.25 0.001459 +128.800003 0.007297 +129.050003 0.010215 +129.300003 0.007297 +130 0.002189 +131.095322 0.124773 +131.800003 0.00073 +133.167205 0.135718 +135.038756 0.305 +137.02154 0.047428 +138.100006 0.00073 +139 0.010945 +139.199997 0.009486 +139.699997 0.002919 +140.399994 0.00073 +141 0.002919 +141.199997 0.002919 +141.600006 0.00073 +142 0.002189 +142.290002 0.007297 +143.075759 0.096316 +145.052249 0.421747 +146 0.004378 +147.105714 0.45969 +149.045583 0.256113 +150.75625 0.011675 +151.127781 0.026268 +151.800003 0.006567 +152.150002 0.002919 +152.899994 0.006567 +153.275002 0.002919 +153.5 0.001459 +153.899994 0.00073 +154.199997 0.001459 +154.5 0.00073 +154.92449 0.035754 +157.130622 0.305 +159.08152 0.489606 +159.699997 0.003648 +160.199997 0.004378 +161.116443 0.434881 +162.244446 0.006567 +163.083694 0.438529 +164.300003 0.002189 +165.060004 0.014593 +165.600006 0.002189 +167 0.002189 +167.399999 0.002189 +167.849998 0.002919 +168.838093 0.030646 +169.100006 0.013864 +171.058922 0.433422 +171.800003 0.002919 +172.100006 0.003648 +172.5 0.016053 +173.129539 0.301352 +174.300003 0.012404 +175.122866 0.931784 +177.19977 0.316675 +178.100006 0.002189 +178.399994 0.00073 +179.077783 0.013134 +180.100006 0.00073 +180.300003 0.00073 +181 0.003648 +181.300003 0.005108 +181.800003 0.00073 +183.092029 0.201388 +184.266668 0.004378 +185.193901 0.179498 +185.841666 0.008756 +187.161216 0.696101 +187.924995 0.005837 +189.168817 1.085743 +191.079592 0.071507 +191.800003 0.00073 +193 0.015323 +195 0.00073 +195.199997 0.002189 +195.5 0.002919 +196.025002 0.002919 +196.424999 0.005837 +197.147204 0.469905 +198.100006 0.002919 +199.166242 0.45823 +201.159603 0.440718 +202 0.005108 +202.199997 0.002189 +203.155173 0.084641 +204.100006 0.002189 +205.142855 0.061292 +206.399994 0.00073 +207.300003 0.011675 +208.899994 0.001459 +209.599998 0.002919 +210.199997 0.001459 +211.089809 0.229115 +213.192743 0.824523 +214.474998 0.005837 +215.15081 0.269976 +216 0.001459 +216.399994 0.002189 +217.147058 0.173661 +218.116671 0.004378 +219.199441 0.26122 +220.399994 0.00073 +221.300003 0.001459 +222.800003 0.00073 +223 0.00073 +223.199997 0.001459 +224.028573 0.005108 +225.206849 0.213062 +226.300003 0.001459 +227.223418 0.230574 +228 0.002189 +228.399994 0.001459 +229.220329 0.265598 +230.040002 0.003648 +230.349998 0.004378 +231.213207 0.077345 +232.299998 0.002189 +233.109523 0.015323 +234.800003 0.00073 +235 0.00073 +237.5 0.00073 +238.12353 0.012404 +238.899994 0.002189 +239.300003 0.002189 +239.600006 0.00073 +241.066668 0.004378 +241.650002 0.001459 +242.5 0.003648 +243.310776 0.216711 +244.200002 0.002189 +245.240335 0.08683 +245.962498 0.011675 +246.199997 0.003648 +246.424995 0.008756 +247.25 0.005837 +247.600006 0.00073 +248.199997 0.00073 +249 0.00073 +251.100006 0.005837 +251.373333 0.010945 +253.244968 4.394049 +254.100006 0.005108 +254.600006 0.001459 +255.399994 0.00073 +256.140009 0.003648 +257.156777 0.086101 +257.899994 0.001459 +258.200012 0.001459 +258.5 0.001459 +259.100006 0.003648 +259.324989 0.002919 +259.600006 0.002189 +259.974998 0.002919 +260.399994 0.001459 +260.600006 0.002189 +261.173229 0.092668 +268.299988 0.00073 +268.799988 0.001459 +269.324997 0.005837 +271.240755 5.027399 +272.5 0.001459 +273.550003 0.001459 +274.018183 0.016053 +274.650009 0.004378 +279.100006 0.00073 +280.299988 0.00073 +282 0.00073 +283 0.00073 +284.550003 0.001459 +285.299988 0.001459 +285.699999 0.005108 +286 0.00073 +286.339996 0.003648 +287.019356 0.02262 +289.302487 100 +290.899994 0.002919 +291.5 0.00073 +291.899994 0.00073 +292.100006 0.00073 +292.600006 0.00073 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.300000 +# NumPeaks = 212 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +37.400002 0.00336 +39.069565 0.154565 +39.700001 0.01344 +41.126827 2.943449 +43.061957 2.473035 +44.199999 0.01008 +45.084615 0.043681 +47.400002 0.00336 +49.400002 0.00336 +49.700001 0.00336 +51.164473 0.255368 +53.101166 1.152515 +53.926472 0.114243 +55.089907 8.988273 +56.175 0.01344 +57.016666 0.040321 +57.400002 0.023521 +58.799999 0.00336 +60.799999 0.00672 +61 0.00336 +61.85 0.00672 +62.099998 0.016801 +65.10581 8.675784 +67.108358 19.055139 +69.053175 2.540237 +70.400002 0.00336 +70.900002 0.00336 +71.099998 0.00336 +71.300003 0.00336 +71.699997 0.00336 +72.199997 0.00336 +73.350002 0.00672 +73.740001 0.016801 +74.800003 0.043681 +77.057205 40.78156 +79.03591 49.98488 +81.104012 15.409428 +82.400002 0.020161 +83.191667 0.080642 +84 0.00336 +84.400002 0.00336 +85.199997 0.01008 +86.099998 0.00672 +86.699997 0.00336 +86.950001 0.00672 +87.224998 0.01344 +91.061621 100 +93.101766 14.45852 +95.044373 5.762575 +96.400002 0.00336 +97.199997 0.01344 +97.400002 0.00336 +98.699997 0.00336 +98.950001 0.00672 +99.599998 0.00336 +99.850002 0.01344 +100.881252 0.053762 +101.26842 0.127684 +103.081028 5.490407 +105.062122 24.199456 +107.034223 12.84231 +109.059809 0.702261 +110.800003 0.00672 +111.099998 0.00672 +111.599998 0.00336 +111.850002 0.00672 +112.149998 0.020161 +112.425001 0.026881 +115.07887 27.159706 +116.141086 7.425826 +117.09973 9.966063 +119.080576 12.83559 +121.079042 10.806089 +122.699997 0.00672 +123 0.00336 +123.199997 0.00672 +123.549999 0.00672 +123.900002 0.01008 +124.199997 0.01344 +124.400002 0.01008 +128.087774 71.613857 +129.09404 17.475891 +130.139496 8.796747 +131.127728 10.130708 +132.135942 14.639965 +134.142857 0.047041 +135.192502 0.268808 +136.399994 0.00672 +136.800003 0.00672 +137.050003 0.00672 +137.5 0.00672 +137.979999 0.033601 +139.066303 0.618259 +141.12745 14.297235 +142.106894 5.214879 +143.119836 9.451967 +144.080636 12.042606 +145.089051 11.538591 +147.118176 10.759047 +148.300003 0.00672 +148.699997 0.00672 +149.233332 0.020161 +152.115678 7.929841 +153.122484 10.819529 +155.091216 9.945902 +158.111189 18.73929 +159.113501 5.873459 +160.993752 0.215047 +161.399994 0.057122 +161.600006 0.023521 +162.050003 0.00672 +165.117909 7.167098 +167.156642 3.642351 +168.146595 3.749874 +169.092797 6.343873 +171.060145 14.80461 +173.164159 3.037532 +174.100006 0.00336 +175.25 0.047041 +178.184412 12.459259 +179.160297 6.330432 +181.100856 15.708478 +182.186876 5.120796 +183.137581 3.61211 +184.135484 1.354121 +185.157547 0.712342 +186.100006 0.016801 +186.5 0.00336 +187.199997 0.026881 +187.416662 0.020161 +189.066918 0.893787 +191.135952 2.523437 +192.183898 1.585968 +193.204228 2.066463 +195.151766 8.178489 +196.153154 5.752495 +197.164912 3.638991 +199.151112 0.151205 +199.899994 0.00336 +200.100006 0.00672 +200.75 0.00672 +201.199997 0.01008 +201.399994 0.01344 +202.132855 0.235207 +203.042501 0.268808 +204.146668 0.252008 +205.123039 0.685461 +207.115322 0.833305 +208.191707 1.377642 +209.170854 2.005981 +211.180232 2.31175 +213.300003 0.00336 +213.5 0.00672 +214.100006 0.00336 +214.949997 0.033601 +215.199997 0.01008 +215.5 0.01344 +215.800003 0.01008 +216.300003 0.01344 +217.146155 0.087363 +218.264287 0.047041 +219.231251 0.215047 +220.033335 0.040321 +220.300003 0.020161 +221.188236 0.228487 +222.164104 0.262088 +223.168033 0.819865 +224.318183 0.073922 +225.230952 0.282249 +226 0.016801 +226.474998 0.01344 +227.300003 0.00336 +228.899994 0.00672 +229.300003 0.01008 +230.699997 0.00672 +231.050003 0.00672 +231.600006 0.00672 +232 0.00336 +232.349998 0.01344 +233.216665 0.020161 +233.800003 0.00672 +234.100006 0.00672 +234.600006 0.00336 +235.206668 0.100803 +236.199997 0.016801 +236.449997 0.033601 +237.177612 0.450254 +238.100001 0.040321 +238.800003 0.01344 +239.335293 0.057122 +243.100006 0.00672 +245.100006 0.00672 +246.899994 0.00336 +247.150002 0.00672 +248.800003 0.00336 +249 0.00336 +249.300003 0.01008 +249.550003 0.00672 +249.899994 0.00336 +250.100006 0.00336 +250.399999 0.01008 +250.825001 0.01344 +251.210002 0.067202 +251.899997 0.016801 +252.450005 0.01344 +263.5 0.00336 +265.399994 0.00336 +266.100006 0.00336 +266.899994 0.00336 +267.200012 0.00336 +267.5 0.01008 +355.200012 0.00336 + +# SampleName = alpha-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1 +# InChIKey = VOXZDWNPVJITMN-AWDGRILASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 220 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +37.700001 0.004697 +38.200001 0.009394 +39.137499 0.150305 +40.099998 0.042273 +41.090356 3.165806 +42.112499 0.075153 +43.070632 2.527008 +43.900002 0.004697 +44.400002 0.004697 +45.049999 0.009394 +46.599998 0.004697 +49.099998 0.004697 +49.900002 0.004697 +50.200001 0.009394 +50.5 0.014091 +51.163636 0.103335 +53.068815 2.259277 +55.063438 19.835604 +56 0.032879 +56.855556 0.084547 +57.266666 0.056364 +57.900002 0.004697 +59 0.009394 +59.200001 0.004697 +60.5 0.004697 +60.950001 0.009394 +61.400002 0.009394 +61.599998 0.004697 +61.900002 0.004697 +62.099998 0.004697 +62.400002 0.023485 +62.960869 0.108032 +65.100967 6.801315 +67.097411 47.886332 +69.110364 2.447158 +70 0.014091 +71.099998 0.004697 +71.400002 0.004697 +71.800003 0.004697 +72.800003 0.004697 +73 0.004697 +73.400002 0.004697 +74.300003 0.014091 +74.935295 0.07985 +77.051995 22.132457 +79.033553 34.26961 +81.083208 17.454204 +83.099998 0.051667 +84.199997 0.004697 +85.350002 0.009394 +85.800003 0.009394 +86.099998 0.004697 +86.5 0.018788 +87 0.018788 +87.5 0.023485 +88.049999 0.093941 +91.048697 61.615782 +93.10749 5.519023 +94.090239 4.52325 +95.058639 9.107562 +96.400002 0.009394 +97.199997 0.009394 +97.85 0.018788 +98.75 0.009394 +99.199997 0.009394 +99.599998 0.004697 +100.124998 0.018788 +101.271876 0.150305 +103.061381 18.778769 +105.019021 64.255519 +107.013016 28.581494 +109.104839 1.164866 +109.699997 0.023485 +110 0.009394 +110.800003 0.014091 +112.337501 0.075153 +115.04196 85.410991 +116.098715 37.289807 +119.096644 1.399718 +120.143751 0.150305 +121.044444 1.352748 +121.850002 0.009394 +122.599998 0.009394 +123 0.009394 +123.25 0.018788 +124.099998 0.009394 +127.05791 11.103805 +129.06137 10.493189 +131.08941 34.68295 +133.068468 27.303899 +133.800003 0.065759 +134.339999 0.04697 +134.800003 0.023485 +135.037502 0.037576 +135.5 0.004697 +136.600006 0.004697 +136.899994 0.014091 +137.17143 0.032879 +137.575005 0.018788 +141.101245 32.451855 +144.033706 100 +147.085791 0.859558 +148 0.004697 +148.5 0.004697 +148.849998 0.009394 +149.199997 0.004697 +149.399994 0.004697 +149.600006 0.009394 +149.800003 0.009394 +150.82857 0.065759 +151.2 0.061062 +151.9547 0.549554 +153.088095 0.394551 +154.037775 0.211367 +155.069434 1.244716 +157.096863 6.289338 +159.082682 20.450916 +160.153335 0.070456 +161.036366 0.103335 +161.600006 0.004697 +162.800003 0.004697 +163.100006 0.009394 +163.650002 0.009394 +164 0.009394 +165.058107 0.695162 +166.086208 0.272428 +167 0.07985 +169.030623 1.963363 +171.023811 0.394551 +171.800003 0.014091 +172.299998 0.042273 +173.233335 0.056364 +174.899994 0.004697 +175.650002 0.009394 +175.899994 0.009394 +176.100006 0.004697 +176.300003 0.009394 +176.5 0.004697 +177.025002 0.018788 +178.33333 0.084547 +179.017778 0.211367 +180.084617 0.061062 +180.439996 0.04697 +180.914286 0.197276 +181.353844 0.122123 +181.835 0.093941 +182.222581 0.145608 +182.842855 0.263034 +183.276467 0.239549 +184.068423 0.178488 +184.962498 0.075153 +185.199997 0.04697 +186.25 0.009394 +186.5 0.014091 +187.5 0.004697 +188.600006 0.004697 +188.800003 0.004697 +189.050003 0.009394 +190 0.004697 +190.600006 0.004697 +190.899994 0.004697 +191.449997 0.009394 +191.949997 0.009394 +192.899994 0.014091 +193.550003 0.009394 +194.139999 0.023485 +194.5 0.014091 +195.100006 0.037576 +195.399994 0.037576 +195.862497 0.037576 +196.222226 0.042273 +196.5 0.009394 +197.300003 0.042273 +197.800003 0.014091 +198.241666 0.056364 +198.5 0.014091 +198.800003 0.023485 +199.041669 0.056364 +199.399994 0.018788 +199.800003 0.004697 +200 0.004697 +200.25 0.009394 +202.899994 0.004697 +203.600006 0.004697 +205 0.014091 +205.600006 0.004697 +206.899994 0.009394 +207.399994 0.009394 +208.100001 0.014091 +208.399994 0.004697 +209.300003 0.014091 +209.899994 0.018788 +210.100006 0.009394 +210.300003 0.004697 +210.600006 0.004697 +210.800003 0.014091 +211 0.009394 +211.300003 0.014091 +211.5 0.014091 +211.800003 0.014091 +212 0.009394 +212.550003 0.018788 +213.25 0.009394 +222.800003 0.009394 +223.899994 0.004697 +224.399994 0.004697 +224.699997 0.009394 +225.174999 0.018788 +226.071426 0.065759 +226.899994 0.004697 +238.199997 0.004697 +238.600006 0.004697 +239.199997 0.004697 +239.5 0.004697 +240 0.004697 +247.199997 0.004697 +252.100006 0.009394 +253.399994 0.004697 +254.25 0.009394 +255.600006 0.004697 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.300000 +# NumPeaks = 204 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.5 0.00856 +38.900002 0.00856 +39.15 0.01712 +41 0.051361 +41.275 0.034241 +41.799999 0.01712 +42.099998 0.00856 +43.078947 0.650574 +45.099998 0.00856 +45.299999 0.01712 +52.900002 0.00856 +53.299999 0.034241 +53.700001 0.01712 +54.099998 0.025681 +55.098742 1.361068 +55.900002 0.00856 +56.928572 0.179764 +57.35 0.051361 +57.799999 0.00856 +58.299999 0.00856 +59.049999 0.01712 +59.450001 0.01712 +59.799999 0.00856 +62 0.00856 +64.5 0.00856 +64.699997 0.042801 +65.350002 0.034241 +65.649998 0.01712 +67.11196 5.153227 +67.900002 0.034241 +68.300003 0.042801 +69.038889 2.157165 +70.418183 0.094162 +71.046666 0.642013 +72.049999 0.01712 +72.599998 0.00856 +73 0.00856 +75.099998 0.00856 +75.400002 0.00856 +75.800003 0.00856 +76 0.00856 +76.530769 0.111282 +77.080645 0.530731 +77.599998 0.051361 +79.025641 4.673857 +81.083578 26.896079 +83.102309 8.15785 +85.131159 1.181305 +85.850002 0.01712 +86.800003 0.00856 +87.199997 0.00856 +88.5 0.01712 +88.699997 0.00856 +89.25 0.034241 +91.049105 6.694059 +93.089333 16.050334 +95.06122 17.128916 +97.070302 28.650916 +98.166664 0.102722 +99.161537 0.222565 +99.800003 0.00856 +102.149998 0.01712 +102.599998 0.059921 +102.800003 0.051361 +103.186666 0.128403 +104.999242 15.802089 +107.018881 14.689266 +109.104878 9.827084 +110 0.025681 +111.085454 0.94162 +112.400002 0.00856 +112.75 0.01712 +113 0.077042 +113.199997 0.01712 +113.5 0.00856 +114 0.025681 +115.106521 0.393768 +115.954546 0.094162 +117.064731 3.980483 +119.055293 13.020031 +121.087891 12.583462 +123.067063 4.31433 +123.875002 0.034241 +124.199997 0.00856 +125.057407 0.924499 +126.300003 0.00856 +126.800002 0.085602 +127.199997 0.042801 +127.400002 0.051361 +128.248039 0.873138 +129.073083 5.247389 +131.109867 13.533641 +133.110443 18.361582 +134.300003 0.162643 +135.113783 11.179593 +136 0.059921 +137.083421 4.853621 +139.145454 0.188324 +141.105556 3.081664 +143.082527 10.974148 +145.070981 27.846259 +147.116973 21.888375 +149.158592 6.077726 +150.157142 0.059921 +151.115295 1.45523 +151.899994 0.01712 +152.100006 0.01712 +152.954164 0.205444 +153.219998 0.085602 +155.064109 7.584318 +157.142946 27.306968 +159.120095 34.163671 +161.126757 18.875193 +162.100004 0.119842 +163.11875 3.561034 +164.266663 0.051361 +165.08 0.171204 +165.5 0.034241 +165.800003 0.034241 +167.105557 0.308166 +169.09471 6.471495 +171.081368 28.026023 +173.172662 11.898647 +175.140126 16.298579 +177.090208 1.660675 +178.399994 0.01712 +179.233335 0.102722 +180.050003 0.051361 +181.090908 0.564972 +183.142964 12.592022 +185.136935 17.428523 +186.082354 0.873138 +187.158589 5.581236 +189.164325 9.501798 +191.204445 0.385208 +192.899994 0.01712 +193.374996 0.034241 +194.260001 0.085602 +195.10656 0.522171 +197.184042 39.265537 +199.189964 4.947783 +201.122541 4.177367 +203.170823 3.638076 +204.150002 0.01712 +204.600006 0.00856 +205.309089 0.188324 +206 0.00856 +206.800003 0.00856 +207.550003 0.034241 +207.800003 0.00856 +208.300003 0.034241 +209.231766 1.45523 +211.152726 21.511727 +213.204554 96.601609 +215.132768 5.041945 +216.199997 0.034241 +217.369231 0.111282 +217.899994 0.00856 +219.5 0.00856 +220.300003 0.01712 +221 0.01712 +221.5 0.00856 +221.699997 0.00856 +221.899994 0.034241 +222.100006 0.025681 +223.176137 1.506591 +225.200947 7.22479 +226.016668 0.051361 +226.399994 0.085602 +227.216478 9.869885 +228.090476 0.359527 +229.248029 4.776579 +230.374996 0.034241 +230.699997 0.00856 +234.5 0.01712 +235 0.01712 +235.450001 0.034241 +236 0.034241 +236.199997 0.034241 +238.272115 5.341551 +239.237499 0.136963 +239.899994 0.01712 +240.199997 0.01712 +241.271579 1.626434 +242.100006 0.119842 +243.32724 2.38829 +249.300003 0.00856 +249.600006 0.00856 +250.300003 0.00856 +250.5 0.00856 +251.273771 0.522171 +253.295073 89.642185 +255.066671 0.102722 +255.300003 0.051361 +256.239507 6.933744 +266.799988 0.00856 +267.5 0.00856 +268.100006 0.00856 +268.600006 0.01712 +269.175007 0.136963 +271.290533 100 +272.700012 0.00856 +273.399994 0.00856 +278.899994 0.00856 + +# SampleName = Campesterol +# InChI = InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = SGNBVLSWZMBQTH-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.400000 +# NumPeaks = 224 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +57.400002 0.002481 +70.5 0.002481 +70.900002 0.007444 +76.800003 0.002481 +79.199997 0.002481 +80.599998 0.004963 +80.900002 0.009926 +81.400002 0.009926 +81.900002 0.002481 +83 0.004963 +84.900002 0.007444 +85.300003 0.004963 +92.800003 0.002481 +94.199997 0.004963 +94.400002 0.002481 +94.950001 0.014888 +95.199997 0.009926 +95.599998 0.002481 +96 0.002481 +96.199997 0.004963 +96.5 0.012407 +96.900002 0.009926 +97.199997 0.009926 +97.400002 0.009926 +98 0.002481 +98.900002 0.002481 +99.300003 0.002481 +105.049999 0.009926 +107.149998 0.009926 +108.400002 0.007444 +109.300003 0.009926 +110.5 0.002481 +111 0.012407 +111.699997 0.004963 +112.699997 0.002481 +113.400002 0.002481 +117.800003 0.002481 +118.800003 0.004963 +119.099998 0.002481 +120.300003 0.002481 +120.599998 0.004963 +120.800003 0.007444 +121.225 0.019851 +122 0.002481 +122.400002 0.002481 +122.900002 0.007444 +123.099998 0.014888 +123.300003 0.009926 +124.699997 0.002481 +124.925001 0.009926 +125.5 0.004963 +126.800003 0.002481 +132.300003 0.002481 +133.200002 0.014888 +133.550003 0.009926 +133.899994 0.007444 +134.100006 0.007444 +135.112859 0.173697 +136.600006 0.002481 +137.349998 0.019851 +138.699997 0.007444 +139.25 0.019851 +140.899994 0.002481 +141.199997 0.002481 +141.5 0.007444 +144.699997 0.004963 +145.100006 0.004963 +145.899994 0.002481 +146.100006 0.004963 +147.300003 0.074442 +148 0.002481 +148.199997 0.002481 +149.225 0.099256 +150.100006 0.002481 +150.699997 0.012407 +151 0.009926 +151.219998 0.024814 +152.899994 0.002481 +153.199997 0.002481 +153.399994 0.004963 +158.600006 0.004963 +159 0.004963 +159.699997 0.002481 +159.899994 0.004963 +160.300003 0.009926 +161.102339 0.424318 +161.899994 0.004963 +163.100006 0.024814 +163.899994 0.004963 +164.399994 0.004963 +165 0.034739 +165.325001 0.019851 +167.050003 0.004963 +172.800003 0.002481 +173.199997 0.004963 +173.399994 0.002481 +174.199997 0.002481 +175.181668 0.148883 +176.399994 0.002481 +176.699997 0.002481 +177.299999 0.034739 +178.5 0.002481 +178.933329 0.014888 +179.333332 0.044665 +180.800003 0.004963 +181.150002 0.004963 +183.199997 0.002481 +185.100006 0.002481 +186.600006 0.002481 +187.100006 0.004963 +187.800003 0.002481 +189.182926 0.203474 +190.5 0.002481 +190.800003 0.004963 +191.166672 0.014888 +193.22143 0.069479 +193.699997 0.002481 +199.399994 0.002481 +200.974998 0.019851 +201.219998 0.024814 +201.849998 0.004963 +202.100006 0.002481 +202.600006 0.014888 +203.257142 0.191067 +204.800003 0.004963 +205.050003 0.009926 +205.399994 0.009926 +205.899994 0.002481 +206.959998 0.024814 +207.462498 0.019851 +211.600006 0.002481 +213.100006 0.002481 +214.5 0.007444 +215.23793 0.143921 +217.310257 0.096774 +219.33 0.049628 +219.800003 0.002481 +220.800003 0.007444 +221.333333 0.029777 +222.699997 0.002481 +227.199997 0.002481 +227.399994 0.002481 +227.600006 0.002481 +228.399994 0.002481 +229.300003 0.059553 +230.199997 0.002481 +230.899994 0.004963 +231.199997 0.004963 +231.424995 0.019851 +233.173912 0.057072 +235.139999 0.024814 +240.800003 0.002481 +241.275002 0.009926 +241.899994 0.002481 +243.31111 0.26799 +245.25 0.014888 +245.699997 0.004963 +246.399994 0.002481 +247.409434 0.263027 +249 0.012407 +249.5 0.014888 +249.800003 0.004963 +255.199997 0.004963 +255.699997 0.002481 +256.200012 0.007444 +256.399994 0.004963 +257.274193 0.307692 +258.200012 0.002481 +259.227276 0.054591 +261.185011 0.049628 +263.5 0.004963 +269.299988 0.002481 +271 0.009926 +271.299988 0.012407 +271.5 0.014888 +271.899994 0.002481 +273.368887 0.111663 +274.200012 0.004963 +275.083338 0.014888 +275.299988 0.022333 +282.5 0.004963 +285.088894 0.044665 +286.600006 0.002481 +286.972221 0.044665 +287.388461 0.129032 +289.200012 0.002481 +289.449997 0.004963 +297.399994 0.002481 +298.299988 0.004963 +298.5 0.002481 +298.799988 0.014888 +299.271428 0.086849 +300.150009 0.004963 +300.399994 0.002481 +301.38974 0.193548 +311.299988 0.002481 +312.100006 0.002481 +313.100006 0.012407 +313.299988 0.014888 +313.58572 0.034739 +313.899994 0.002481 +314.899994 0.002481 +315.399999 0.014888 +325.100006 0.002481 +326.5 0.002481 +327.28999 0.024814 +328.399994 0.002481 +337.700012 0.002481 +340.600006 0.002481 +341.700012 0.004963 +350.899994 0.002481 +355.299988 0.004963 +355.700012 0.002481 +365.100006 0.002481 +367.700012 0.002481 +368.349991 0.004963 +377.600006 0.002481 +379.949997 0.004963 +380.225006 0.009926 +380.700012 0.012407 +381.799988 0.039702 +383.449132 100 +384.949997 0.014888 +392.100006 0.002481 + +# SampleName = Ergosterol +# InChI = InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = DNVPQKQSNYMLRS-IADRVFCVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 379.400000 +# NumPeaks = 393 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.099998 0.025471 +38.599998 0.025471 +39.099998 0.127356 +39.299999 0.076414 +39.599998 0.025471 +40 0.101885 +41.157353 5.196128 +41.716667 0.152827 +43.126903 10.03566 +44.099998 0.076414 +44.299999 0.050942 +44.5 0.076414 +49.700001 0.025471 +50.35 0.050942 +50.700001 0.050942 +51.5 0.025471 +52.5 0.076414 +52.700001 0.076414 +52.960001 0.254712 +53.200001 0.20377 +54.033333 0.611309 +55.09347 27.305145 +57.146161 26.541009 +58.400002 0.025471 +59.400002 0.025471 +60.900002 0.025471 +64 0.025471 +64.599998 0.101885 +65.169998 0.509424 +67.100404 25.191034 +69.120071 100 +70.313639 0.560367 +71.154687 6.520632 +72.199997 0.025471 +72.400002 0.025471 +74.300001 0.076414 +75 0.025471 +75.5 0.025471 +75.699997 0.050942 +77.080303 3.362201 +79.04569 29.546612 +81.138428 58.99134 +83.12779 22.363729 +84.275002 0.101885 +85.066667 0.916964 +87.300003 0.025471 +88.400002 0.076414 +88.599998 0.025471 +89 0.025471 +91.047554 33.316353 +93.108296 44.829343 +95.058295 49.592461 +96.11818 0.280183 +97.175825 2.317881 +98.199997 0.025471 +98.699997 0.025471 +98.900002 0.025471 +101.099998 0.025471 +101.300003 0.025471 +101.699997 0.050942 +101.900002 0.050942 +103.15238 0.534896 +105.045823 51.528273 +107.035318 25.674987 +109.116792 16.989302 +110.099998 0.025471 +110.5 0.076414 +111.087499 0.20377 +111.699997 0.025471 +113.599998 0.025471 +113.800003 0.050942 +114.074999 0.101885 +115.124 3.183902 +117.075093 13.60163 +117.699997 0.433011 +119.104136 27.712685 +121.137057 9.347937 +122.199997 0.076414 +123.076069 2.980132 +123.800003 0.025471 +125 0.050942 +125.599998 0.050942 +126.099998 0.050942 +127.124998 0.509424 +127.400002 0.509424 +128.12343 8.914926 +129.111008 13.652573 +131.153741 20.427916 +131.933329 0.458482 +133.153601 12.735609 +135.150848 3.005604 +136.399994 0.025471 +137.283335 0.152827 +137.525002 0.101885 +138.800003 0.025471 +139.300003 0.076414 +139.5 0.152827 +139.899994 0.076414 +141.135048 5.450841 +143.099344 23.280693 +145.130001 27.508915 +146 0.280183 +147.167965 8.507387 +148.339996 0.127356 +149.203446 1.477331 +150.849998 0.050942 +151.275002 0.101885 +152.100006 0.101885 +153.151728 0.738665 +154.074001 2.547122 +155.107672 9.62812 +156.165333 3.820683 +157.147923 17.167601 +158.126119 3.413143 +159.1557 21.446765 +160.251726 0.738665 +161.228777 3.540499 +162 0.050942 +163.100006 0.254712 +163.300003 0.178299 +163.5 0.050942 +164.050003 0.050942 +164.800003 0.127356 +165.199997 0.254712 +166.699997 0.382068 +167.190475 2.139582 +169.105138 7.437596 +170.117912 1.706572 +171.121235 10.315843 +172.054549 0.560367 +172.322223 0.458482 +173.200001 5.476312 +173.899994 0.050942 +174.199997 0.050942 +175.111112 0.916964 +177.100006 0.050942 +177.449997 0.050942 +177.699997 0.050942 +178 0.076414 +178.399994 0.076414 +178.75 0.101885 +179.100006 0.152827 +179.849995 0.20377 +180.1625 0.20377 +180.5 0.152827 +181.150757 3.362201 +182.245283 2.699949 +183.169231 9.271523 +184.215386 1.986755 +185.179184 12.480897 +186.070001 0.509424 +186.5 0.127356 +187.14203 3.515028 +187.899994 0.050942 +188.699997 0.050942 +189.179999 0.254712 +189.600006 0.050942 +190.100006 0.025471 +191.050003 0.050942 +191.349998 0.050942 +191.699997 0.025471 +192.929996 0.254712 +193.333333 0.152827 +193.899994 0.127356 +194.472727 0.280183 +195.15283 2.699949 +196.240001 1.782985 +197.206425 9.118696 +198.353191 1.197147 +199.23 7.131941 +200.300002 0.611309 +201.170175 2.903719 +202 0.101885 +202.199997 0.025471 +202.449997 0.050942 +203.199997 0.050942 +203.5 0.076414 +204 0.050942 +204.449997 0.050942 +204.899994 0.025471 +205.100006 0.025471 +205.5 0.025471 +206 0.025471 +206.300003 0.076414 +206.800003 0.101885 +207.275002 0.101885 +208.142862 0.178299 +209.134785 1.757514 +211.17094 5.960265 +211.969998 0.254712 +212.265215 0.585838 +213.248447 4.100866 +214.5 0.152827 +215.250001 1.120734 +216 0.076414 +216.300003 0.025471 +217 0.076414 +217.449997 0.050942 +218.949997 0.050942 +219.300003 0.025471 +219.949997 0.050942 +220.399994 0.025471 +220.949997 0.20377 +221.199997 0.152827 +221.600006 0.050942 +222.166665 0.229241 +222.483332 0.152827 +223.146298 1.375446 +224.195002 1.018849 +225.306105 3.336729 +226.330766 0.331126 +227.249999 1.426388 +228 0.050942 +228.25 0.152827 +229.157142 0.356597 +230.199997 0.076414 +230.600006 0.025471 +231.100006 0.076414 +231.300003 0.050942 +232.300003 0.025471 +233.199997 0.050942 +234 0.025471 +234.199997 0.025471 +234.399994 0.025471 +234.849998 0.050942 +235.100006 0.050942 +235.449997 0.050942 +235.949997 0.152827 +236.457142 0.178299 +237.275257 2.470708 +238.118751 0.815079 +238.5 0.076414 +239.258902 1.859399 +240.071429 0.178299 +240.600003 0.127356 +241.135715 0.713194 +241.800003 0.025471 +242.100006 0.076414 +242.5 0.025471 +242.699997 0.025471 +242.899994 0.050942 +243.100006 0.076414 +243.525002 0.101885 +244.300003 0.025471 +245.25 0.050942 +245.5 0.025471 +245.699997 0.025471 +246.100006 0.025471 +247.600006 0.025471 +247.800003 0.025471 +249.399994 0.050942 +249.75 0.050942 +250 0.050942 +250.300003 0.076414 +251.199999 1.426388 +252.314582 1.222618 +253.238096 2.139582 +254.233332 0.152827 +254.533335 0.152827 +255.100006 0.127356 +255.399994 0.127356 +255.600006 0.178299 +255.800003 0.025471 +256 0.025471 +256.399994 0.050942 +257.424995 0.101885 +258.399994 0.025471 +259.150009 0.050942 +260.899994 0.025471 +263.166677 0.152827 +264 0.050942 +264.339996 0.127356 +264.700012 0.025471 +265.355999 1.273561 +266.200002 0.458482 +267.474998 0.407539 +268 0.025471 +268.200012 0.076414 +268.600006 0.025471 +269.383326 0.152827 +269.600006 0.050942 +270.200012 0.025471 +270.399994 0.025471 +271 0.050942 +271.349991 0.050942 +271.799988 0.025471 +272.600006 0.025471 +273.799988 0.050942 +275.399994 0.025471 +276.100006 0.076414 +276.374992 0.101885 +276.899994 0.025471 +277.200002 0.076414 +277.5 0.076414 +277.899994 0.050942 +278.100006 0.101885 +278.349991 0.20377 +279.206249 0.815079 +280.100006 0.152827 +280.399994 0.127356 +280.700012 0.101885 +281.34444 0.458482 +281.783325 0.152827 +282.399994 0.025471 +283 0.025471 +283.299988 0.127356 +283.600006 0.025471 +285.200012 0.076414 +285.449997 0.050942 +287.200012 0.025471 +289.100006 0.025471 +289.299988 0.101885 +289.799988 0.050942 +290.100006 0.025471 +290.5 0.076414 +291.25 0.152827 +291.899994 0.025471 +292.175011 0.101885 +292.5 0.076414 +293.433329 0.458482 +294.25 0.101885 +294.600006 0.025471 +295.383334 0.305655 +295.700012 0.127356 +296.299988 0.050942 +296.799988 0.025471 +297.300003 0.101885 +299 0.025471 +300.100006 0.025471 +301.5 0.025471 +301.899994 0.025471 +302.200012 0.025471 +302.399994 0.050942 +302.700012 0.025471 +303.100006 0.050942 +304.200012 0.025471 +304.399994 0.025471 +305.100006 0.101885 +305.5 0.050942 +305.799988 0.050942 +306.25 0.152827 +306.5 0.025471 +307.166677 0.152827 +307.399994 0.076414 +307.700012 0.025471 +307.899994 0.025471 +308.100006 0.050942 +309 0.050942 +309.322215 0.229241 +309.899994 0.050942 +310.399994 0.025471 +311.399994 0.025471 +314.200012 0.025471 +315.299988 0.025471 +315.700012 0.025471 +316.150002 0.101885 +316.899994 0.025471 +318.299988 0.025471 +319.299988 0.076414 +320 0.050942 +320.5 0.025471 +321.21001 0.254712 +322.200012 0.025471 +323.200012 0.050942 +323.600006 0.050942 +323.799988 0.025471 +325.299988 0.025471 +330.899994 0.025471 +331.600006 0.025471 +331.899994 0.025471 +333.5 0.050942 +334.25 0.050942 +334.600006 0.076414 +335 0.050942 +335.299988 0.101885 +336.100006 0.025471 +336.299988 0.025471 +336.5 0.025471 +345 0.050942 +346.700012 0.025471 +348.200012 0.050942 +348.700012 0.025471 +349.299988 0.050942 +349.600006 0.025471 +349.899994 0.025471 +351.399994 0.050942 +351.899994 0.025471 +361.100006 0.025471 +361.600006 0.025471 +364.5 0.025471 +377.75 0.050942 +379.300003 0.101885 +379.600006 0.050942 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 87.81662400002688 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.3 +# NumPeaks = 244 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +41 0.012574 +41.299999 0.006287 +42.299999 0.012574 +42.599998 0.018861 +42.954546 0.069156 +43.299999 0.031435 +43.599998 0.018861 +44.25 0.012574 +44.75 0.012574 +45.099998 0.006287 +45.400002 0.006287 +46.299999 0.006287 +46.5 0.012574 +56.200001 0.006287 +59.299999 0.006287 +59.700001 0.031435 +59.940001 0.062869 +60.299999 0.044009 +60.799999 0.006287 +64.599998 0.012574 +64.850002 0.025148 +65.199997 0.006287 +66.400002 0.018861 +66.699997 0.018861 +67.300002 0.031435 +67.800003 0.006287 +68.149998 0.037722 +69 0.006287 +69.800003 0.006287 +70.199997 0.012574 +70.833335 0.037722 +71.300001 0.037722 +73.400002 0.012574 +73.599998 0.006287 +73.800003 0.006287 +77 0.031435 +77.450001 0.012574 +78.099998 0.006287 +78.450001 0.012574 +78.900002 0.018861 +79.549999 0.012574 +79.800003 0.031435 +80.350002 0.012574 +81.699997 0.006287 +82.3 0.031435 +83 0.006287 +83.400002 0.012574 +83.699997 0.012574 +84.400002 0.012574 +85 0.012574 +85.199997 0.012574 +86.074999 0.22633 +86.43077 0.16346 +87.094894 1.47743 +87.699997 0.018861 +88 0.012574 +89 0.006287 +90.850002 0.025148 +91.199997 0.012574 +91.800003 0.056582 +92.074999 0.150886 +94.075396 2.376462 +94.800003 0.044009 +95.025 0.075443 +95.699997 0.012574 +96.400002 0.018861 +98.800003 0.006287 +99.5 0.006287 +100.400002 0.006287 +100.900002 0.006287 +103.300003 0.006287 +103.900002 0.006287 +104.699997 0.012574 +105.033333 0.037722 +105.316669 0.037722 +106.012766 0.295486 +106.850001 0.050295 +107.300003 0.006287 +108.300003 0.037722 +109.169231 0.326921 +109.900002 0.050295 +110.300003 0.062869 +110.90345 0.182321 +111.5 0.031435 +111.960001 0.062869 +112.300003 0.037722 +112.699997 0.012574 +117 0.012574 +117.300003 0.006287 +117.5 0.012574 +120.012833 10.386018 +121.266668 0.150886 +122.08773 1.024771 +123.119999 0.125739 +123.699997 0.006287 +124.549999 0.012574 +124.850002 0.025148 +125.199999 0.037722 +126.199997 0.006287 +127.199997 0.006287 +127.599998 0.006287 +127.900002 0.006287 +129.699997 0.012574 +130 0.012574 +131 0.006287 +132 0.012574 +132.949997 0.050295 +133.800003 0.025148 +134.849995 0.050295 +136.094615 6.77103 +137.123027 4.859801 +138.011184 1.911228 +139.080851 1.47743 +140.090909 1.452282 +140.800003 0.006287 +142.199997 0.012574 +145.5 0.018861 +146.090005 0.062869 +147 0.006287 +147.199997 0.006287 +147.899994 0.012574 +148.399994 0.006287 +149.224998 0.025148 +149.5 0.012574 +149.949997 0.012574 +151.075001 0.402364 +151.699997 0.012574 +152.125004 0.025148 +152.900002 0.025148 +153.883329 0.075443 +154.199997 0.088017 +154.399994 0.044009 +155.100006 0.018861 +155.858331 0.075443 +156.160001 0.062869 +156.800003 0.006287 +162.090318 4.545455 +164.29857 0.880171 +166.094078 100 +167.899994 0.025148 +168.399994 0.006287 +168.899994 0.012574 +169.100006 0.006287 +169.300003 0.006287 +175.300003 0.012574 +175.899994 0.012574 +176.600006 0.006287 +177.100006 0.006287 +177.399994 0.031435 +179.121398 7.286559 +180.109665 3.382371 +181 0.012574 +181.300003 0.012574 +181.800003 0.031435 +182.291665 0.150886 +183.223212 0.704137 +184.103923 0.641267 +189.399994 0.012574 +189.600006 0.006287 +189.862497 0.050295 +190.100006 0.056582 +190.5 0.031435 +190.899994 0.012574 +192.800003 0.006287 +193.199997 0.012574 +195.199997 0.012574 +195.700002 0.018861 +196.125004 0.050295 +196.600006 0.006287 +197 0.006287 +197.25 0.037722 +198.100006 0.018861 +198.300003 0.006287 +204 0.018861 +204.199997 0.012574 +204.600006 0.012574 +204.899994 0.012574 +205.199997 0.006287 +205.937496 0.050295 +208.131309 72.048284 +208.899994 0.031435 +209.399994 0.006287 +210 0.006287 +210.199997 0.006287 +210.600006 0.006287 +215.199997 0.006287 +219 0.006287 +219.300003 0.006287 +220.699997 0.006287 +221.050003 0.012574 +221.600006 0.006287 +221.849998 0.012574 +222.100006 0.012574 +222.5 0.012574 +223 0.012574 +224 0.075443 +225.185104 64.830881 +226.155 6.538413 +227.100006 0.006287 +227.699997 0.006287 +231.100006 0.006287 +234.800003 0.006287 +235.300003 0.006287 +235.899994 0.006287 +236.5 0.006287 +239.399994 0.006287 +240.5 0.006287 +241.600006 0.012574 +242 0.025148 +243.236906 8.210738 +244 0.025148 +244.600006 0.006287 +248.800003 0.006287 +250.100006 0.006287 +252.300003 0.006287 +253.25 0.012574 +253.971427 0.088017 +254.388885 0.113165 +255 0.006287 +264 0.006287 +266.949997 0.025148 +267.5 0.006287 +269 0.006287 +271 0.012574 +271.200012 0.006287 +272.5 0.006287 +277.100006 0.012574 +280.5 0.012574 +280.799988 0.037722 +281.233337 0.075443 +281.700012 0.006287 +283.799988 0.006287 +284.650009 0.012574 +292.899994 0.006287 +293.100006 0.006287 +293.799988 0.006287 +294.899994 0.006287 +295.100006 0.025148 +296.256765 3.809883 +297.200012 0.006287 +311.200012 0.012574 +311.75 0.012574 +312.100006 0.012574 +313.312977 12.158934 + +# SampleName = 4mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MDEVHGNTMAPDQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.834974 3.010881 +83.023021 3.431261 +98.898466 6.649975 +118.92634 1.432112 +180.1906 5.027669 +229.857208 12.070671 +268.936113 2.215316 +330.005346 6.403203 +498.892996 100 + +# SampleName = 44m2PFOS +# InChI = InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) +# InChIKey = SIBWNSUYVDSFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +69.677793 1.587716 +79.757696 3.179419 +180.289676 17.189227 +230.08379 26.744782 +269.084354 48.860223 +280.031572 15.291576 +498.947323 100 + +# SampleName = isoPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) +# InChIKey = KPBOPOXIOBBZTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342799995422 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +169.292983 100 +218.74641 19.936194 +309.104549 28.163478 +365.135379 22.494532 +380.944834 57.390854 +394.528942 33.423589 + +# SampleName = isoPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) +# InChIKey = KPBOPOXIOBBZTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342799995422 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +73.796112 4.558288 +169.121953 100 +219.153819 17.894365 +413.025055 24.459847 + +# SampleName = 5mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = HDWNCRCOUUAYQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342799995422 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +69.247166 100 +118.620158 54.03462 +128.077129 13.861811 +197.012041 15.606332 + +# SampleName = 2mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = QNLVHHDMJVQEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.712831 5.785193 +97.192518 3.529208 +98.732404 10.695037 +130.162265 3.925262 +169.064526 37.341963 +419.111415 3.743852 +498.834542 100 + +# SampleName = isoPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) +# InChIKey = KPBOPOXIOBBZTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342799995422 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +169.127319 100 + +# SampleName = 44m2PFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25) +# InChIKey = UDFRHYDOIIBODA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.878489 100 +268.903876 55.702506 +337.111109 47.463626 +368.986931 7.875921 +381.073521 71.459292 +394.469679 9.341777 + +# SampleName = 1mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) +# InChIKey = LYZNUCXUQHMFTA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +68.538013 4.423962 +79.662639 4.585812 +98.793147 100 +168.946518 8.553184 +252.659838 5.383348 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +68.670708 38.008765 +118.938579 100 +168.931977 79.915668 +257.968029 14.436848 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 19.11675200000218 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.2 +# NumPeaks = 251 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +41 0.018568 +41.200001 0.009284 +41.400002 0.009284 +41.799999 0.018568 +42.200001 0.055705 +43.126829 0.761304 +44.028572 0.129979 +45.225 0.074274 +45.75 0.018568 +46.049999 0.055705 +46.400002 0.037137 +46.900002 0.009284 +50.900002 0.009284 +51.299999 0.009284 +52.799999 0.009284 +53.200001 0.009284 +54 0.009284 +54.200001 0.009284 +54.599998 0.009284 +55 0.018568 +55.299999 0.018568 +55.900002 0.009284 +56.599998 0.009284 +56.900002 0.018568 +57.199999 0.055705 +57.5 0.009284 +57.799999 0.009284 +58.400002 0.018568 +58.700001 0.027853 +60.069355 4.604958 +61 0.009284 +61.200001 0.009284 +64.935715 0.129979 +66.199997 0.037137 +67.12 1.671154 +68.082857 0.649893 +69.925001 0.037137 +71.080822 1.355492 +72.099998 0.018568 +73.5 0.009284 +74.099998 0.009284 +75 0.009284 +75.199997 0.009284 +75.599998 0.009284 +77.078082 1.355492 +77.900002 0.037137 +78.25 0.018568 +78.724998 0.037137 +79.199997 0.037137 +79.5 0.018568 +80 0.185684 +80.9625 0.074274 +81.820001 0.092842 +83.084905 0.984124 +83.800003 0.009284 +84.199997 0.018568 +84.599998 0.009284 +84.900002 0.009284 +85.300002 0.046421 +85.900002 0.148547 +87.12931 0.538483 +87.800003 0.009284 +88.049999 0.018568 +88.400002 0.009284 +88.800003 0.009284 +89.099998 0.009284 +90.400002 0.009284 +90.799999 0.055705 +94.041326 45.381116 +95.925001 0.037137 +96.199997 0.009284 +96.800003 0.037137 +97 0.018568 +97.400002 0.009284 +98.400002 0.009284 +100.099998 0.009284 +100.300003 0.009284 +100.699997 0.009284 +102.599998 0.009284 +103.300003 0.009284 +103.900002 0.018568 +104.199997 0.009284 +104.799998 0.055705 +105.259999 0.046421 +105.9 0.204252 +107.12222 0.083558 +109.127858 2.599573 +111.017573 4.437842 +112.699997 0.009284 +113.049999 0.018568 +115.099998 0.009284 +116.300003 0.018568 +116.599998 0.009284 +116.900002 0.009284 +117.149998 0.037137 +117.599998 0.064989 +120.024907 34.815709 +121.013836 1.476186 +121.900002 0.027853 +122.099998 0.009284 +122.300003 0.009284 +122.800003 0.027853 +123.149998 0.018568 +123.400002 0.009284 +124 0.037137 +124.75 0.018568 +125.5 0.018568 +126.218181 0.102126 +127.099998 0.009284 +127.300003 0.018568 +128.050003 0.018568 +129.899994 0.009284 +131 0.037137 +131.300003 0.009284 +131.550003 0.018568 +132 0.027853 +132.399994 0.018568 +133.133847 0.603472 +134.157999 0.928419 +138.048519 100 +140 0.018568 +140.699997 0.009284 +141.199997 0.009284 +143.100006 0.009284 +143.600006 0.009284 +144.849998 0.018568 +146.699997 0.009284 +147.25 0.018568 +147.899994 0.009284 +148.100006 0.009284 +148.800003 0.018568 +149.100006 0.018568 +149.300003 0.018568 +149.899994 0.009284 +151.098 0.928419 +152.175003 0.074274 +152.913333 0.139263 +153.255554 0.083558 +156.049639 3.852938 +156.800003 0.009284 +157 0.009284 +157.199997 0.009284 +159.25 0.037137 +159.899994 0.027853 +162.090692 6.98171 +162.899994 0.018568 +163.25 0.037137 +164.399994 0.009284 +165 0.018568 +165.199997 0.009284 +165.399994 0.009284 +166.399994 0.009284 +166.800003 0.009284 +167.199997 0.009284 +167.899994 0.009284 +168.100006 0.009284 +169 0.018568 +169.5 0.009284 +169.800003 0.009284 +170.100006 0.009284 +172.199997 0.009284 +172.699997 0.037137 +173.220001 0.092842 +174.950001 0.037137 +175.399994 0.009284 +176.5 0.009284 +176.800003 0.009284 +177.300003 0.018568 +180.121358 18.605515 +181.050003 0.037137 +181.949997 0.018568 +182.399994 0.009284 +183 0.009284 +183.600006 0.009284 +185.899994 0.009284 +189.100006 0.009284 +189.399999 0.027853 +189.899994 0.009284 +190.199997 0.009284 +191.300003 0.009284 +191.600006 0.009284 +192.800003 0.009284 +193 0.018568 +193.199997 0.009284 +193.849998 0.018568 +194.600006 0.018568 +194.800003 0.037137 +195 0.009284 +195.199997 0.018568 +195.699997 0.018568 +197.161721 6.257543 +198.126135 14.919692 +199.150002 0.018568 +200.300003 0.009284 +200.5 0.009284 +200.699997 0.009284 +201.399994 0.009284 +206 0.009284 +206.300003 0.009284 +207.100006 0.018568 +207.5 0.009284 +207.899994 0.009284 +208.100006 0.009284 +208.300003 0.018568 +208.5 0.018568 +208.800003 0.009284 +211 0.009284 +211.199997 0.009284 +211.399994 0.009284 +213.100006 0.009284 +215.162226 0.835577 +220.5 0.009284 +221.800003 0.009284 +222.899994 0.009284 +224.699997 0.009284 +225.200002 0.027853 +225.5 0.009284 +225.974998 0.037137 +226.224998 0.037137 +226.899994 0.009284 +227.199997 0.009284 +228.25 0.018568 +228.5 0.009284 +229 0.018568 +229.233332 0.055705 +234 0.009284 +235.399994 0.018568 +239.100006 0.027853 +239.650002 0.018568 +240.199997 0.009284 +240.699997 0.009284 +241.399994 0.009284 +243 0.009284 +243.199997 0.009284 +244.199997 0.009284 +248.899994 0.018568 +252.600006 0.009284 +252.899994 0.018568 +253.600006 0.009284 +256.25 0.018568 +257 0.009284 +257.200012 0.018568 +257.399994 0.018568 +266.799988 0.009284 +267.5 0.009284 +267.799988 0.046421 +268.199998 0.297094 +269.100006 0.009284 +270.100006 0.009284 +283.700012 0.009284 +285.230437 0.213536 + +# SampleName = 3mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = CCEVPOURSCMDRL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +80.150479 1.895743 +103.951382 2.591462 +129.633741 2.74693 +168.928355 4.163663 +242.912244 1.617465 +279.911256 8.303352 +350.529781 2.184226 +422.75262 16.783569 +499.137793 100 + +# SampleName = 5mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MLMPJIZPFXGYRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.995522 3.541446 +91.383705 0.829952 +98.620557 2.122411 +119.063825 0.896571 +129.635645 5.017314 +219.130535 2.412726 +229.65945 7.829518 +280.025752 13.243341 +379.838436 2.258294 +499.01563 100 + +# SampleName = nPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = YFSUTJLHUFNCNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.802414 100 +83.083642 17.775255 +84.763589 10.401959 +98.691478 76.33266 +118.986672 20.594729 +129.702365 21.240499 +168.640529 23.078051 +179.977469 17.120097 +219.123321 5.037828 +229.93236 30.315428 +279.570068 8.842406 +329.748645 3.435278 +379.799175 4.212256 +498.769703 28.288846 + +# SampleName = nPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = YFSUTJLHUFNCNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.746593 100 +82.732329 27.264098 +98.749194 61.278323 +119.062082 14.967155 +129.82742 21.967966 +168.918309 21.482861 +180.229531 9.439679 +229.52193 5.610139 +277.21994 2.071227 +279.883245 2.129134 +394.766275 6.552272 +435.052056 2.562354 +499.297338 4.820434 + +# SampleName = Oseltamivir +# InChI = InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 +# InChIKey = VSZGPKBBMSAYNT-RRFJBIMHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 87.81662400002688 +# MSLevel = MS2 +# IonizedPrecursorMass = 313.3 +# NumPeaks = 131 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000000010010101000010000111101011010011001110011100001111110010111111111111110111000000000000000000000000000 +60.200001 0.006687 +86 0.053497 +87 0.04681 +87.239999 0.066872 +90.5 0.006687 +92.099998 0.013374 +93.5 0.006687 +94.059999 0.033436 +94.400002 0.020062 +96.099998 0.006687 +105.900002 0.020062 +106.099998 0.040123 +106.300003 0.020062 +108.5 0.006687 +109 0.013374 +109.199997 0.013374 +110.25 0.013374 +110.649998 0.013374 +111 0.006687 +112.099998 0.006687 +118.699997 0.013374 +119.233335 0.040123 +120.040385 0.695466 +120.900002 0.020062 +121.199997 0.006687 +122 0.040123 +122.199997 0.020062 +122.800003 0.053497 +123 0.006687 +123.199997 0.020062 +133.899994 0.013374 +134.5 0.006687 +134.799998 0.020062 +136.149314 0.488164 +137.040678 0.394543 +138.043478 0.153805 +139.044444 0.120369 +140.143752 0.106995 +140.800003 0.006687 +146.300003 0.020062 +147.899994 0.006687 +148.300003 0.006687 +149 0.006687 +149.399994 0.006687 +150.800003 0.020062 +151.050003 0.026749 +151.800003 0.006687 +152.5 0.013374 +154 0.020062 +154.300003 0.013374 +154.800003 0.006687 +155 0.006687 +155.849998 0.013374 +156.199997 0.013374 +160.775002 0.026749 +161.100006 0.040123 +161.374996 0.053497 +162.005406 0.494851 +162.899994 0.006687 +163.100006 0.006687 +166.091164 12.411395 +167.05417 0.160492 +175.399994 0.006687 +175.949997 0.013374 +176.600006 0.006687 +178.199997 0.013374 +179.160999 1.337435 +180.173585 0.35442 +181.600006 0.006687 +181.899994 0.013374 +182.199997 0.013374 +182.699997 0.006687 +183 0.066872 +183.199997 0.04681 +183.866664 0.040123 +184.300003 0.020062 +189.75 0.013374 +190.100006 0.006687 +190.300003 0.006687 +190.899994 0.006687 +195.800003 0.006687 +196.199997 0.006687 +196.5 0.006687 +197 0.006687 +197.899994 0.006687 +200.800003 0.006687 +201.300003 0.006687 +204.300003 0.006687 +205.600006 0.013374 +206 0.013374 +206.199997 0.020062 +206.899994 0.073559 +208.118077 30.259462 +209.800003 0.013374 +210.199997 0.013374 +221.550003 0.013374 +222 0.006687 +222.5 0.006687 +222.699997 0.006687 +222.974998 0.026749 +225.179983 62.47158 +235 0.006687 +241.199997 0.006687 +243.221517 7.583255 +244 0.020062 +253.300003 0.006687 +253.800003 0.006687 +254 0.026749 +254.300003 0.053497 +254.600006 0.006687 +266.949997 0.013374 +267.200012 0.006687 +269.899994 0.006687 +271.200012 0.013374 +281.100006 0.020062 +281.299988 0.006687 +281.5 0.006687 +285.100006 0.020062 +294.899994 0.013374 +295.100006 0.006687 +296.279837 3.316838 +297.100006 0.013374 +298.700012 0.006687 +305.799988 0.006687 +307.600006 0.006687 +309 0.006687 +309.799988 0.006687 +310.299988 0.026749 +310.600006 0.013374 +313.310271 100 +321.200012 0.006687 + +# SampleName = 2mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = QNLVHHDMJVQEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.743129 100 +82.912576 19.41293 +99.005582 67.809698 +218.677678 23.310916 +422.633262 14.997543 + +# SampleName = 3mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = CCEVPOURSCMDRL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +64.031501 5.428889 +76.771224 16.396979 +80.044099 100 +83.088989 13.567895 +98.931055 43.55336 +118.874894 43.544529 +129.812889 48.046932 +168.876774 23.27747 +213.828077 3.799477 +244.18514 19.241636 +432.813908 6.272732 +498.564396 15.488271 + +# SampleName = 3mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = CCEVPOURSCMDRL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +68.865815 18.44979 +79.863981 91.203631 +83.010253 40.66981 +98.66744 67.779012 +118.688522 10.311598 +129.877792 100 +169.263893 10.544986 +260.571812 23.863969 +280.014165 12.967241 +354.737251 20.055467 +411.279592 3.901335 +489.181662 3.056738 + +# SampleName = 3mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = CCEVPOURSCMDRL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +63.948324 6.519776 +68.900404 7.177738 +79.865953 79.623776 +82.665711 8.006124 +99.069947 40.569562 +118.998553 18.841366 +129.747507 100 +146.68189 22.992803 +168.827968 53.183354 +180.276627 22.58402 +229.64775 28.873155 +261.398542 15.831545 +270.83681 20.834166 +280.017783 45.185943 +364.354835 5.391373 +372.393938 5.766673 +462.404832 12.104563 +498.929479 28.281866 + +# SampleName = 3mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = CCEVPOURSCMDRL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.696567 7.489825 +83.153827 2.407825 +98.848955 7.444825 +129.698929 10.63388 +169.093487 2.585155 +179.838546 6.327124 +268.72449 1.099307 +279.643289 9.771691 +319.039368 3.213197 +498.957549 100 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +119.114391 9.136245 +169.142544 26.106739 +219.179396 15.400946 +368.924676 100 +403.247514 3.787773 +412.794558 24.24526 + +# SampleName = 5mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MLMPJIZPFXGYRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +68.988394 9.559511 +79.760324 100 +98.706874 32.152891 +129.66772 68.237564 +180.152133 8.047416 +229.321354 13.945005 +273.624466 3.124581 +338.901669 2.929103 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 19.11675200000218 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.2 +# NumPeaks = 240 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +38.5 0.025176 +38.799999 0.025176 +39.200001 0.050352 +39.400002 0.025176 +39.599998 0.025176 +40.099998 0.050352 +41.073333 2.265861 +43.067797 17.824773 +44.26875 0.805639 +45.052632 0.956697 +46.084614 0.327291 +49.599998 0.025176 +49.900002 0.025176 +50.099998 0.025176 +50.299999 0.025176 +50.5 0.100705 +51.016667 0.302115 +51.900002 0.050352 +52.400002 0.075529 +52.599998 0.075529 +53.266666 0.528701 +53.799999 0.100705 +54.346667 0.377644 +55.053448 2.920443 +55.75 0.050352 +56 0.125881 +57.133333 0.151057 +58.200001 0.050352 +60.096238 8.031219 +60.900002 0.050352 +61.200001 0.025176 +62 0.050352 +62.35 0.050352 +62.599998 0.025176 +65.088996 57.653575 +67.1 45.971803 +69.099998 0.352467 +70.116668 0.60423 +71.038461 0.654582 +72 0.075529 +72.199997 0.025176 +72.400002 0.025176 +73.199997 0.025176 +73.5 0.025176 +73.75 0.050352 +74.199999 0.075529 +74.5 0.025176 +74.960001 0.251762 +75.400002 0.176234 +77.06478 88.494461 +78.192855 0.704935 +80.054839 15.609265 +82.106572 17.623364 +83.058334 5.438066 +83.833336 0.151057 +84.25 0.251762 +84.900002 0.025176 +85.25 0.050352 +85.900002 0.025176 +86.599998 0.025176 +87.099998 0.025176 +87.800003 0.050352 +88.300001 0.075529 +89.199999 0.075529 +89.599998 0.075529 +92.068215 73.187311 +93.106589 71.072508 +94.064401 100 +96.227271 0.276939 +96.75 0.100705 +97.199997 0.050352 +97.800003 0.025176 +98.199999 0.075529 +99.049999 0.050352 +100.599998 0.025176 +101.300003 0.025176 +102 0.151057 +102.450001 0.151057 +102.75 0.050352 +103 0.025176 +103.300001 0.075529 +104.049999 0.050352 +105.244446 0.453172 +105.933334 0.302115 +106.37778 0.226586 +107 0.251762 +109.067915 9.415911 +110.033 10.070493 +110.810003 0.251762 +111.149999 0.40282 +111.599998 0.025176 +111.900002 0.050352 +112.149998 0.100705 +112.699997 0.050352 +113.300003 0.050352 +113.800003 0.025176 +114.099998 0.025176 +114.300003 0.025176 +115 0.100705 +115.800003 0.050352 +116.099998 0.075529 +116.800003 0.075529 +117.199997 0.100705 +117.699997 0.125881 +120.042829 50.20141 +121.199997 0.352467 +121.850002 0.050352 +122.099998 0.025176 +122.900002 0.025176 +123.300003 0.050352 +124.25 0.050352 +125.400002 0.050352 +125.850002 0.100705 +126.300003 0.025176 +126.900002 0.050352 +127.099998 0.025176 +128.199997 0.050352 +129 0.050352 +129.300003 0.025176 +130.300003 0.025176 +130.5 0.025176 +130.699997 0.025176 +131.100006 0.025176 +131.650002 0.050352 +131.899994 0.025176 +132.150002 0.050352 +132.449997 0.050352 +132.924995 0.100705 +133.199997 0.176234 +133.399994 0.125881 +134.214285 0.528701 +134.600006 0.025176 +135 0.025176 +135.300003 0.025176 +135.600006 0.025176 +135.900002 0.100705 +136.199997 0.100705 +137.216279 2.165156 +138.037759 8.534743 +139.300003 0.050352 +140 0.025176 +141.300003 0.025176 +142.300003 0.025176 +144.100006 0.025176 +145 0.075529 +145.600006 0.025176 +149.800003 0.025176 +150.300003 0.025176 +150.949997 0.050352 +151.199997 0.050352 +152.300003 0.075529 +152.600006 0.025176 +153.100006 0.050352 +154 0.050352 +154.300003 0.025176 +154.600006 0.025176 +155 0.025176 +155.199997 0.025176 +155.399994 0.025176 +155.699997 0.050352 +156.199997 0.025176 +157.399994 0.025176 +158.899994 0.025176 +159.5 0.025176 +160.199997 0.025176 +161.150002 0.100705 +161.800003 0.100705 +162 0.100705 +162.275002 0.100705 +162.550003 0.050352 +163.100006 0.050352 +164.199997 0.025176 +164.5 0.025176 +164.75 0.050352 +165.100006 0.025176 +165.349998 0.050352 +165.600006 0.025176 +167.199997 0.025176 +168.100006 0.025176 +168.5 0.025176 +169.199997 0.025176 +169.399994 0.025176 +170 0.025176 +174.899994 0.025176 +176.899994 0.025176 +177.899994 0.025176 +178.150002 0.050352 +180.100006 0.025176 +180.399994 0.025176 +181.399994 0.025176 +185 0.025176 +189 0.025176 +195.199997 0.025176 +196 0.025176 +196.699997 0.025176 +199.899999 0.075529 +200.199997 0.025176 +200.399994 0.050352 +200.600006 0.025176 +201.899994 0.050352 +202.325001 0.100705 +206.600006 0.025176 +208.399994 0.025176 +208.800003 0.025176 +210.199997 0.025176 +210.5 0.025176 +212.899994 0.050352 +214.800003 0.025176 +215 0.050352 +215.300003 0.025176 +226.100006 0.075529 +226.300003 0.025176 +226.5 0.025176 +227 0.025176 +227.300003 0.025176 +228.300003 0.025176 +228.5 0.025176 +228.899994 0.025176 +237.600006 0.025176 +237.800003 0.025176 +238.150002 0.050352 +238.800003 0.025176 +239.100006 0.050352 +240.199997 0.025176 +241.199997 0.025176 +241.5 0.025176 +251.399994 0.025176 +252 0.025176 +252.600006 0.025176 +253 0.025176 +255.100006 0.025176 +255.399994 0.025176 +257.100006 0.025176 +266.399994 0.025176 +267.899994 0.025176 +268.150009 0.050352 +269.100006 0.025176 +270 0.025176 +285 0.025176 +294.100006 0.176234 + +# SampleName = isoPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = NIKYAXWJPSOKTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +62.734936 3.773832 +68.744071 5.896013 +79.820716 56.744164 +82.762893 61.316312 +84.873384 27.270976 +99.061444 49.200018 +118.817185 7.445746 +129.959358 42.17234 +145.517997 2.696149 +169.012807 45.519151 +180.005627 43.660715 +219.188217 12.966254 +229.974616 49.598378 +279.966943 18.334098 +329.705993 19.958141 +344.696963 7.001159 +350.658739 4.451992 +364.493026 4.210032 +408.539346 30.05732 +430.017323 11.423629 +498.901785 100 + +# SampleName = nPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = YFSUTJLHUFNCNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.74587 100 +82.733199 25.412913 +98.74926 60.987719 +119.024129 14.474235 +129.734863 15.527971 +168.94493 16.308846 +180.18987 6.57938 +229.537819 11.772251 +277.210308 1.807939 +279.89593 2.247644 +312.777231 1.461073 +394.764686 4.912606 +435.050698 2.227243 +499.306701 4.904522 + +# SampleName = 3mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = CCEVPOURSCMDRL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.63839 83.460528 +83.012504 21.632422 +98.958581 60.6429 +118.777929 10.095134 +130.063086 100 +168.849937 34.495713 +180.292267 64.22916 +229.761141 4.29412 +260.992537 34.975936 +279.90293 67.500613 +319.085292 22.986557 +329.806496 17.070087 +361.435071 8.187511 +378.25888 21.14563 +498.853353 83.137716 + +# SampleName = 2mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = QNLVHHDMJVQEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +80.006515 80.263298 +82.908881 9.283073 +98.953253 100 +118.603542 5.616548 +129.651524 80.557718 +339.056246 22.780678 +342.36009 6.814313 +352.895141 6.345234 +394.613078 7.851084 +462.481743 6.712082 + +# SampleName = isoPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) +# InChIKey = KPBOPOXIOBBZTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342799995422 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +85.26471 4.026201 +168.998259 97.163367 +219.036203 32.471236 +267.320987 3.200013 +368.932701 100 +394.576329 7.386427 +412.786205 60.97592 + +# SampleName = 55m2PFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25) +# InChIKey = GTHPUDUCLLCPLT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +192.466924 23.532991 +218.67851 77.325662 +345.169203 11.907935 +412.96236 100 + +# SampleName = nPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = YFSUTJLHUFNCNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.809967 6.407371 +83.034583 3.290809 +84.834284 0.732858 +98.732131 2.777383 +118.942935 0.723153 +134.888485 0.569811 +168.861255 1.994528 +179.92822 0.310424 +218.668428 0.496769 +229.877946 0.43526 +278.09776 0.311005 +358.337939 0.306447 +499.018601 100 + +# SampleName = 5mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = HDWNCRCOUUAYQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342799995422 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.92372 11.900962 +169.158658 78.176283 +218.902668 100 +278.800855 11.183283 +326.570382 7.398626 +369.012885 42.906494 +413.1884 71.570874 + +# SampleName = 1mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) +# InChIKey = LYZNUCXUQHMFTA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +98.701778 20.513071 +118.615081 0.725707 +169.0587 12.842461 +219.185242 7.879509 +268.848915 3.709571 +341.847503 0.858127 +367.165538 4.897618 +384.697806 6.329835 +418.785068 18.240729 +452.774036 3.602896 +498.896255 100 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.7668 0.951516 +74.991577 9.283936 +79.957909 6.652379 +80.96563 0.922898 +85.029526 0.694709 +95.952583 50.245411 +96.918846 0.977788 +96.947319 0.803223 +96.960312 100 +96.974457 0.852102 +101.0242 0.698863 +127.923988 1.269942 +128.933029 0.601506 +138.97023 0.655017 +234.099411 3.19935 +259.013733 3.416654 +274.990295 3.692463 +283.050537 1.115504 +284.379303 0.497769 +291.571045 1.114495 +299.0672 2.036387 +310.543365 0.496831 +313.605347 0.608943 +400.290741 0.497062 +476.108246 0.991279 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.061768 7.229183 +462.094482 100 + +# SampleName = Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1 +# InChIKey = QPUCGPFRKWVURQ-LEJLMRBJSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1257 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010011000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +74.789528 0.229583 +98.129959 0.126474 +147.044067 0.921701 +207.067108 0.297295 +286.841858 0.257095 +286.974274 0.292794 +286.996368 0.443764 +287.055664 100 +287.101288 0.402471 +287.125946 0.507549 +287.259979 0.322669 +288.058929 13.929178 +289.060974 1.083243 +291.587891 0.254666 +299.158173 0.457739 +321.097656 0.598552 +339.108459 0.18735 +449.108917 6.896222 +450.111664 1.562838 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.991501 20.513186 +79.957817 9.337379 +80.965561 1.069337 +85.029907 1.360067 +95.952667 54.782138 +96.918892 0.769556 +96.960342 100 +96.97448 1.009911 +101.024734 0.821844 +127.924652 0.852485 +138.970947 0.787344 +220.083588 3.044981 +259.013367 4.14891 +269.033813 1.146368 +274.990723 3.364555 +299.046906 1.195754 +462.091766 1.366077 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.766731 0.871875 +74.991722 3.994919 +79.957985 2.796194 +85.030174 1.14368 +95.952789 17.524906 +96.919067 0.901839 +96.946426 1.240992 +96.960289 100 +96.973457 0.906884 +98.955933 1.052058 +101.02504 0.829116 +128.9328 0.92591 +145.051224 1.246053 +163.061157 0.710595 +195.03389 1.162325 +220.084091 4.504839 +227.0233 1.814639 +259.013458 5.277507 +266.053894 0.73533 +269.035004 2.175988 +274.990417 5.955085 +284.065948 0.736865 +290.985443 1.098949 +291.559906 0.73981 +299.066772 1.702569 +462.094238 43.312376 +463.096497 8.736522 +464.09021 1.570769 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.991608 22.14275 +79.957939 9.940292 +80.965546 1.091406 +85.030243 0.914207 +95.952805 61.913244 +96.94632 1.132901 +96.951477 1.223578 +96.960495 100 +96.974358 1.00786 +127.924896 0.969982 +138.97113 1.010418 +220.083603 2.995055 +259.014191 4.11533 +269.034821 0.963667 +274.990112 2.177901 +299.074066 1.536364 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.766075 0.509843 +74.991638 12.358276 +79.957954 6.87701 +80.965866 0.672997 +85.030258 1.012149 +95.952843 31.968513 +95.96637 0.416314 +96.919342 0.749995 +96.946526 0.902469 +96.952026 0.473178 +96.96051 100 +96.974579 1.081744 +97.002464 0.81436 +97.959854 0.796689 +98.956123 0.442021 +101.024826 0.899145 +127.924858 0.646238 +128.93248 0.789233 +145.050705 0.591225 +163.062607 0.50547 +195.033478 0.570442 +220.084106 3.213899 +227.023804 0.763696 +259.014038 3.922195 +269.034851 1.285019 +274.990845 3.666735 +284.064819 0.476707 +291.575806 0.415991 +299.06427 1.024387 +462.094666 16.060626 +463.097748 3.19453 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.991585 24.392828 +79.957916 9.308516 +95.952721 68.308566 +96.960503 100 +259.013885 3.188832 +299.059265 5.226253 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +299.061432 3.644733 +462.094391 100 + +# SampleName = Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1 +# InChIKey = QPUCGPFRKWVURQ-LEJLMRBJSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1257 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011101000011010011000100110000001001011100011000111110011110011011110101101111000000000000000000000000000 +74.786545 32.770393 +291.618744 38.495005 +299.145813 100 +1257.325928 26.848595 + +# SampleName = beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate +# InChI = InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1 +# InChIKey = URMYQRGDHJRORU-XEKPQIJESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.0025079999090849014 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.02040 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100101101011100101001100000111111110111001000101110100001010000101100111000111110010010101011011101110111000000000000000000000000000 +450.055878 100 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.300000 +# NumPeaks = 227 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +38.599998 0.001801 +38.799999 0.001801 +39.200001 0.001801 +40.5 0.001801 +40.900002 0.009004 +41.200001 0.009004 +41.400002 0.005403 +42.099998 0.001801 +42.900002 0.030615 +43.900002 0.001801 +44.800001 0.005403 +50.099998 0.003602 +51 0.003602 +51.599998 0.003602 +52.400002 0.001801 +52.65 0.003602 +53 0.010805 +53.299999 0.003602 +53.5 0.003602 +54.099998 0.001801 +54.299999 0.010805 +55.066356 0.192696 +55.900002 0.001801 +56.599998 0.003602 +57.16875 0.028814 +59 0.001801 +59.299999 0.003602 +64 0.003602 +64.699997 0.016208 +65.16 0.072036 +67.120257 2.240311 +68.099998 0.016208 +69.082418 0.655525 +70.5 0.001801 +70.699997 0.005403 +71 0.009004 +71.425001 0.007204 +73.649998 0.003602 +74.199997 0.001801 +75 0.003602 +75.599998 0.003602 +75.883335 0.010805 +77.050001 0.572684 +79.02374 7.35845 +81.102118 9.692407 +83.082523 0.185492 +83.800003 0.001801 +84.199997 0.003602 +85.099998 0.007204 +85.400002 0.003602 +86.699997 0.001801 +87.400002 0.001801 +88.199997 0.003602 +88.699997 0.003602 +88.900002 0.009004 +89.400002 0.014407 +91.043537 4.318542 +93.090673 11.662585 +95.056939 12.96463 +96.699997 0.012606 +97.099998 0.028814 +98.699997 0.003602 +99.099998 0.001801 +99.350002 0.007204 +100.300003 0.001801 +101.099998 0.007204 +101.5 0.007204 +102 0.001801 +102.283335 0.010805 +103.031818 0.079239 +105.073512 3.630601 +107.044337 49.720862 +109.106359 9.629376 +110.199997 0.003602 +110.5 0.003602 +110.783335 0.010805 +111.199997 0.007204 +111.400002 0.003602 +111.599998 0.001801 +112.699997 0.001801 +112.900002 0.001801 +114 0.014407 +114.400002 0.014407 +115.005555 0.129664 +117.074368 0.997695 +119.078677 1.824305 +121.081561 20.07996 +123.166664 0.037819 +123.699997 0.001801 +124.300003 0.005403 +125.350002 0.003602 +125.699997 0.001801 +126.099998 0.003602 +128.080251 1.294842 +129.076512 0.506051 +131.119826 1.035514 +132.212 0.450223 +133.120969 1.339865 +135.064973 1.984584 +136 0.001801 +136.199997 0.003602 +136.5 0.001801 +136.699997 0.001801 +137 0.003602 +137.399994 0.005403 +137.600006 0.001801 +138 0.001801 +138.25 0.007204 +139 0.003602 +139.299998 0.005403 +139.600006 0.007204 +139.825001 0.007204 +140.100006 0.018009 +141.077536 0.497047 +143.108275 2.568074 +145.086103 7.412477 +147.11267 51.397493 +149.053571 0.050425 +149.899994 0.001801 +150.600006 0.001801 +150.899994 0.005403 +151.224998 0.007204 +152.135717 0.050425 +153.096775 0.223311 +153.952002 0.090045 +155.078144 1.746866 +159.104186 25.295346 +161.108966 5.14155 +162.399994 0.001801 +163.199997 0.001801 +164.25 0.003602 +164.880765 0.046823 +165.178726 0.084642 +167.123166 0.466431 +171.060485 100 +173.140875 60.394756 +175.1375 1.901743 +176.100006 0.005403 +177.100006 0.009004 +177.449997 0.032416 +178.164179 0.482639 +179.114174 0.698747 +180.091664 0.043221 +181.054253 0.952673 +183.136338 1.278634 +185.129215 7.199971 +187.131048 2.180882 +188 0.001801 +188.199997 0.001801 +188.600006 0.001801 +188.800003 0.001801 +189.120001 0.036018 +189.800003 0.007204 +190.25 0.021611 +191.100006 0.028814 +191.471427 0.025213 +193.166922 2.351967 +196.132539 2.722951 +197.164088 6.589468 +199.173978 4.318542 +200.174999 0.007204 +201.179033 0.111655 +202 0.007204 +202.5 0.001801 +202.900002 0.007204 +203.400002 0.007204 +203.800003 0.001801 +204 0.003602 +205.092861 0.050425 +207.154334 0.623109 +208.103847 0.093646 +209.1761 0.859026 +211.149304 28.731451 +212.190176 3.886328 +213.800003 0.001801 +214.75 0.003602 +215.899994 0.009004 +216.150002 0.003602 +216.399994 0.001801 +216.800003 0.001801 +217.100006 0.003602 +217.399994 0.003602 +217.899994 0.003602 +218.25 0.003602 +219.222858 0.063031 +221.152856 0.252125 +221.899994 0.014407 +223.129069 1.548768 +225.176903 6.95505 +229 0.001801 +230.399994 0.001801 +230.949997 0.003602 +231.199997 0.001801 +231.5 0.003602 +232 0.003602 +232.199997 0.007204 +232.399994 0.001801 +232.699997 0.001801 +232.899994 0.003602 +233.199997 0.003602 +233.600006 0.005403 +234.183334 0.075638 +235.118748 0.115257 +235.983332 0.010805 +237.229382 0.349373 +239.257951 3.691831 +240.449997 0.003602 +246.899994 0.001801 +247.587505 0.014407 +248.300003 0.003602 +248.5 0.005403 +249.25482 0.298948 +250.339996 0.063031 +252.217901 1.750468 +253.100006 0.001801 +262.700012 0.003602 +263 0.005403 +263.299988 0.001801 +263.5 0.003602 +263.700012 0.001801 +264 0.007204 +264.5 0.003602 +265.303074 0.234116 +267.242693 57.477309 +268.5 0.005403 +268.700012 0.001801 +269.299988 0.001801 + +# SampleName = Cholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-JKUMBUQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.451000 +# NumPeaks = 191 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +55.099998 0.006256 +68.699997 0.006256 +71.099998 0.012513 +71.400002 0.006256 +80.199997 0.006256 +80.800003 0.006256 +81 0.018769 +81.400002 0.018769 +83.066666 0.037538 +85.099998 0.012513 +85.300003 0.018769 +94.900002 0.043794 +95.239999 0.062563 +95.599998 0.006256 +95.900002 0.006256 +96.699997 0.006256 +96.916668 0.037538 +97.400002 0.025025 +98.800003 0.006256 +99.099998 0.006256 +99.400002 0.006256 +106.800003 0.006256 +107.049999 0.012513 +107.850002 0.012513 +108.25 0.012513 +109.033333 0.112613 +111.063635 0.068819 +111.425001 0.025025 +112.950001 0.012513 +119.099998 0.006256 +120.199997 0.006256 +120.871431 0.043794 +121.5 0.006256 +122.199997 0.006256 +122.946667 0.093844 +123.900002 0.006256 +124.5 0.012513 +124.699997 0.012513 +125 0.056306 +126 0.006256 +126.199997 0.012513 +126.75 0.012513 +129.300003 0.012513 +133 0.006256 +134 0.006256 +134.199997 0.012513 +134.399994 0.006256 +134.943747 0.1001 +135.699997 0.006256 +136.199997 0.006256 +136.966665 0.075075 +137.337498 0.1001 +138.699997 0.012513 +138.949997 0.025025 +139.300003 0.006256 +139.5 0.006256 +146.800003 0.012513 +147.300003 0.006256 +147.899994 0.006256 +148.300003 0.012513 +149.09231 0.325325 +150.199997 0.006256 +151.156251 0.1001 +152.5 0.006256 +153.100006 0.012513 +153.399994 0.006256 +160.800003 0.012513 +161.349998 0.025025 +162.100006 0.006256 +162.995 0.125125 +163.310001 0.125125 +164 0.006256 +164.862497 0.1001 +165.145002 0.125125 +165.399994 0.062563 +166.949997 0.012513 +167.5 0.006256 +172.899994 0.006256 +173.100006 0.006256 +174 0.006256 +174.800003 0.012513 +175.125004 0.025025 +175.399994 0.025025 +177.123529 0.212713 +177.899994 0.006256 +178.150002 0.012513 +179.22 0.187688 +180.399994 0.012513 +181.199997 0.012513 +181.5 0.012513 +188.983332 0.075075 +189.300003 0.062563 +191.231249 0.1001 +192.600006 0.006256 +193.383333 0.15015 +193.699997 0.006256 +195.399999 0.018769 +200.600006 0.006256 +201.399994 0.006256 +202.150002 0.012513 +203.178379 0.231481 +203.899994 0.006256 +204.399994 0.006256 +205.23 0.125125 +206.199997 0.006256 +207.169233 0.325325 +214.5 0.006256 +214.899994 0.006256 +215.150002 0.012513 +215.899994 0.006256 +216.999999 0.2002 +219.171427 0.175175 +220 0.006256 +220.883329 0.037538 +221.372728 0.137638 +229.300003 0.006256 +230.300003 0.006256 +231.200002 0.187688 +232.349998 0.012513 +233.374996 0.075075 +233.849998 0.012513 +234.699997 0.025025 +235.199997 0.037538 +235.399994 0.031281 +240.899994 0.006256 +241.300003 0.006256 +243.800003 0.006256 +244.199997 0.006256 +244.5 0.006256 +245.223811 0.262763 +246.300003 0.006256 +247.300003 0.112613 +248.699997 0.006256 +248.899994 0.006256 +249.366669 0.037538 +250.100006 0.006256 +251.100006 0.006256 +256.5 0.006256 +256.899994 0.006256 +257.399994 0.018769 +258.774994 0.025025 +259.258823 0.212713 +260.5 0.012513 +261.377774 0.225225 +262.899994 0.006256 +263.100006 0.006256 +263.600006 0.006256 +265.100006 0.006256 +273.100006 0.087588 +273.5 0.05005 +274.200012 0.006256 +275.100006 0.056306 +275.39166 0.075075 +275.600006 0.056306 +276.799988 0.012513 +277.700012 0.006256 +284.5 0.006256 +286.849991 0.037538 +287.200012 0.043794 +287.5 0.037538 +289.025002 0.05005 +289.411106 0.112613 +300.600006 0.006256 +300.916662 0.037538 +301.399994 0.043794 +301.600006 0.025025 +303.299988 0.006256 +303.600006 0.006256 +314.399994 0.006256 +315.158343 0.075075 +315.537502 0.05005 +315.799988 0.012513 +327.299988 0.006256 +328 0.006256 +328.299988 0.006256 +328.899994 0.006256 +329.200012 0.012513 +329.399994 0.006256 +343.5 0.012513 +353.100006 0.006256 +353.299988 0.025025 +353.899994 0.006256 +355.3 0.031281 +356.299988 0.006256 +364.100006 0.012513 +364.700012 0.006256 +368 0.006256 +368.399994 0.012513 +368.700002 0.018769 +371.413589 100 +373.700012 0.006256 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.25594399996271 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.100000 +# NumPeaks = 257 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +38.5 0.009065 +38.9 0.027194 +39.299999 0.018129 +40.099998 0.009065 +41.042623 1.105874 +43.071325 9.989123 +45.144444 0.244743 +50.200001 0.009065 +50.599998 0.018129 +51.049999 0.036258 +51.299999 0.018129 +51.900002 0.009065 +52.099998 0.027194 +53.128169 0.643582 +53.799999 0.063452 +55.041311 5.946338 +56.966667 0.163162 +57.254167 0.217549 +57.900002 0.009065 +58.400002 0.018129 +58.900002 0.054387 +59.200001 0.027194 +60.400002 0.009065 +61.200001 0.009065 +62.200001 0.009065 +62.5 0.009065 +62.900002 0.009065 +63.299999 0.027194 +65.089166 1.087745 +65.699997 0.081581 +67.109684 12.916969 +69.108974 2.828136 +71.110753 9.273024 +72.300003 0.009065 +72.599998 0.009065 +72.900002 0.036258 +73.300003 0.009065 +74.599998 0.018129 +75.300003 0.054387 +77.087992 9.662799 +79.057143 29.314721 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0.054387 +135.899994 0.009065 +136.800003 0.009065 +137.100006 0.009065 +137.300003 0.018129 +138.174999 0.036258 +138.399994 0.009065 +139.268965 0.525743 +141.131687 33.756345 +144.07503 61.856418 +145.049518 22.552574 +147.102564 4.242204 +148.300003 0.018129 +148.899994 0.072516 +149.130003 0.090645 +150.100006 0.027194 +150.399994 0.045323 +150.699997 0.09971 +151.399994 0.217549 +152.155357 3.045685 +153.111287 9.155185 +154.12293 2.846265 +155.1255 7.251632 +157.120428 98.332125 +159.110875 57.677665 +160.025002 0.108774 +161.170969 0.281001 +162.100006 0.009065 +162.816668 0.054387 +163.266668 0.163162 +163.5 0.072516 +165.134088 14.412618 +167.135762 5.474982 +169.093785 8.16715 +171.100631 8.620377 +172.144737 2.75562 +173.177174 1.667875 +173.849998 0.018129 +174.174999 0.036258 +174.449997 0.018129 +175 0.072516 +176.022221 0.163162 +176.399994 0.117839 +178.183018 6.725888 +179.163072 13.868745 +181.108758 11.593546 +182.182542 14.122553 +183.161586 14.630167 +184.18821 2.229877 +185.131078 4.958303 +187 0.054387 +187.275002 0.036258 +187.5 0.027194 +187.899994 0.009065 +189.024998 0.217549 +189.399994 0.045323 +189.83 0.090645 +190.399994 0.090645 +191.149998 0.471356 +191.899994 0.081581 +192.241665 0.217549 +193.174119 1.540972 +195.1894 5.130529 +196.180194 5.583756 +197.165572 12.980421 +198.185808 6.834663 +199.106898 0.262872 +200 0.036258 +200.5 0.027194 +201.157144 0.126904 +201.75 0.018129 +202.199997 0.027194 +202.800003 0.018129 +203.200002 0.054387 +203.699997 0.009065 +204 0.009065 +204.399994 0.009065 +204.600006 0.027194 +205.420001 0.090645 +205.899994 0.009065 +206.100006 0.018129 +206.399994 0.027194 +206.600006 0.045323 +207.180488 0.371646 +209.15465 3.118202 +210.181112 0.815809 +211.133061 4.441624 +212.300001 0.870196 +213.151709 2.121102 +214.200001 0.217549 +215.105128 0.707034 +216.199997 0.009065 +216.449997 0.018129 +216.899994 0.018129 +217.199997 0.009065 +218.399994 0.018129 +218.899994 0.027194 +219.199997 0.027194 +220.399994 0.027194 +220.800003 0.045323 +221.5 0.036258 +221.899994 0.009065 +222.150002 0.018129 +223.29111 0.815809 +224.213515 0.335388 +225.33448 0.262872 +226.212502 0.145033 +226.5 0.009065 +226.800003 0.009065 +227.399999 0.108774 +228.150002 0.126904 +228.650002 0.018129 +229.100006 0.027194 +229.300003 0.009065 +229.550003 0.018129 +230.899994 0.009065 +231.399994 0.009065 +231.800003 0.009065 +232.899994 0.018129 +233.100006 0.009065 +233.5 0.018129 +235 0.018129 +235.300003 0.009065 +235.899994 0.018129 +236.199997 0.018129 +236.82143 0.126904 +238.27381 0.380711 +238.800003 0.009065 +239.199997 0.027194 +239.399994 0.018129 +239.699997 0.009065 +239.899994 0.009065 +240.25 0.036258 +240.96667 0.054387 +241.550003 0.036258 +241.800003 0.036258 +242.15862 0.262872 +243 0.045323 +243.199997 0.045323 +243.424995 0.036258 +243.800003 0.009065 +246.600006 0.009065 +248.800003 0.009065 +249.300003 0.009065 +249.699997 0.009065 +249.899994 0.009065 +250.699997 0.009065 +251.100006 0.009065 +251.5 0.009065 +251.800003 0.018129 +252 0.009065 +252.575005 0.036258 +253.255558 0.163162 +254.949997 0.036258 +255.399994 0.027194 +255.650002 0.018129 +255.899994 0.018129 +256.200012 0.009065 +256.399994 0.009065 +268.799988 0.018129 +269.200012 0.009065 +269.700012 0.009065 +270 0.018129 +270.200012 0.009065 +270.5 0.009065 +270.799988 0.045323 +271.174999 0.145033 + +# SampleName = 24-Ethylcoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RMEUMSAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 308 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.900002 0.090253 +40.700001 0.090253 +40.950001 0.180505 +41.400002 0.180505 +42 0.180505 +42.400002 0.090253 +42.599998 0.180505 +43.1 0.99278 +43.900002 0.090253 +44.299999 0.451264 +45.125 8.66426 +53.099998 0.090253 +53.700001 0.090253 +53.900002 0.270758 +54.200001 0.270758 +55.148148 4.873646 +55.700001 0.451264 +55.950001 0.361011 +57.104951 18.231047 +57.799999 0.270758 +58.700001 0.090253 +59.049999 0.722022 +64.5 0.090253 +64.699997 0.090253 +65.099998 0.090253 +65.699999 0.270758 +66.400002 0.812274 +66.599998 1.263538 +67.096202 14.259928 +69.106373 36.823105 +70.400002 0.541516 +71.151852 14.620939 +71.875002 0.361011 +72.300003 0.090253 +72.699997 0.180505 +73.400002 0.090253 +76.300003 0.090253 +76.5 0.090253 +76.75 0.361011 +77.400002 0.270758 +78 0.180505 +78.300003 0.361011 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1.083032 +165.699997 0.090253 +171.199997 0.090253 +173 0.090253 +173.300003 0.270758 +173.699997 0.090253 +174.100006 0.090253 +174.5 0.090253 +174.892852 1.263538 +175.199999 1.714801 +175.800003 0.361011 +177.185366 7.400722 +178.399994 0.090253 +178.699997 0.090253 +179.4 0.902527 +180.5 0.090253 +184.899994 0.090253 +185.600006 0.090253 +186.300003 0.180505 +187.075005 0.361011 +187.5 0.090253 +188.300003 0.361011 +189.24375 14.440433 +190.583338 0.541516 +191 1.353791 +191.5 0.451264 +191.899994 0.090253 +193.199997 0.451264 +193.600006 0.180505 +198.699997 0.090253 +198.899994 0.090253 +199.299995 0.361011 +200.800003 0.090253 +201.150002 0.180505 +201.600006 0.180505 +202.100006 0.180505 +202.300003 0.180505 +203.211111 4.873646 +204.050003 0.180505 +204.449997 0.180505 +205 0.180505 +205.3 0.902527 +207.100006 0.270758 +207.325001 0.361011 +212.5 0.090253 +213 0.270758 +213.199997 0.090253 +214.349998 0.180505 +214.800003 0.270758 +215.300003 0.361011 +216.037502 0.722022 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+263.349991 0.180505 +263.600006 0.090253 +264.399994 0.090253 +269.600006 0.090253 +271.5 0.090253 +273.275002 0.722022 +273.700012 0.270758 +273.899994 0.180505 +274.399994 0.180505 +275.300003 0.541516 +275.799988 0.180505 +277.100006 0.180505 +277.299988 0.090253 +277.600006 0.090253 +285.100006 0.090253 +286.050003 0.180505 +286.399994 0.090253 +286.600006 0.090253 +287.100006 0.090253 +287.374992 0.361011 +287.600006 0.180505 +287.799988 0.090253 +289.200012 0.631769 +289.449997 0.902527 +289.700012 0.180505 +289.899994 0.090253 +291.200012 0.090253 +291.5 0.090253 +297 0.090253 +300.100006 0.090253 +300.399994 0.090253 +301 0.180505 +301.299988 0.180505 +301.5 0.180505 +301.799988 0.270758 +302.5 0.090253 +302.799988 0.090253 +303.200012 0.270758 +303.566671 0.541516 +304 0.090253 +314.200012 0.090253 +315.399994 0.090253 +315.600006 0.180505 +316 0.090253 +316.700012 0.180505 +317.200012 0.541516 +317.700012 0.090253 +329.5 0.180505 +330.600006 0.090253 +337.100006 0.090253 +339.299988 0.090253 +341.299988 0.180505 +342.600006 0.090253 +343.150009 0.180505 +343.399994 0.361011 +343.700012 0.090253 +345.700012 0.090253 +353.600006 0.090253 +357.299988 0.090253 +357.5 0.180505 +357.899994 0.090253 +381 0.090253 +381.200012 0.090253 +381.399994 0.090253 +384.399994 0.090253 +399.485717 6.31769 + +# SampleName = Androstenedione +# InChI = InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1 +# InChIKey = AEMFNILZOJDQLW-WFZCBACDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 99.44392800002788 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.300000 +# NumPeaks = 249 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +39.049999 0.003908 +39.299999 0.001954 +40.400002 0.003908 +40.65 0.003908 +41.200001 0.007816 +41.799999 0.001954 +42.200001 0.001954 +42.400002 0.001954 +43.047369 0.074255 +43.900002 0.001954 +44.799999 0.001954 +45.400002 0.001954 +45.700001 0.001954 +52.85 0.003908 +53.199999 0.005862 +53.549999 0.003908 +53.900002 0.001954 +54.099998 0.005862 +54.400002 0.007816 +54.979167 0.046898 +56.5 0.001954 +56.949999 0.015633 +57.400002 0.005862 +59 0.001954 +59.299999 0.005862 +60.799999 0.001954 +63.200001 0.001954 +63.700001 0.001954 +65.200002 0.011724 +65.599998 0.001954 +65.800003 0.001954 +66 0.001954 +66.400002 0.011724 +67.334618 0.050806 +68 0.005862 +68.312503 0.015633 +69.095588 0.265755 +69.900002 0.001954 +70.099998 0.001954 +70.300003 0.005862 +70.5 0.00977 +71.165218 0.089888 +72.900002 0.001954 +73.300001 0.005862 +74.099998 0.001954 +76.838891 0.035173 +77.277274 0.04299 +79.090086 0.906693 +79.900002 0.013679 +81.092258 1.211529 +83.087867 3.929653 +84.099998 0.021495 +85.009678 0.060576 +85.900002 0.001954 +86.099998 0.003908 +86.549999 0.003908 +87 0.001954 +89.300003 0.001954 +89.766668 0.011724 +90.099998 0.005862 +91.091908 0.338056 +93.07306 0.855887 +97.09182 100 +99.175001 0.093796 +99.699997 0.001954 +100.900002 0.003908 +101.149998 0.007816 +101.699997 0.001954 +102.300003 0.001954 +102.900002 0.00977 +103.300003 0.005862 +103.5 0.001954 +104.99415 1.068881 +109.069291 67.081583 +111.031452 0.242306 +112.099998 0.001954 +113.149998 0.003908 +114.599998 0.007816 +114.850002 0.007816 +115.099998 0.001954 +117.111538 0.304836 +117.699997 0.023449 +119.06224 1.221299 +119.762501 0.031265 +121.13503 1.305325 +123.054317 5.522228 +124.099998 0.005862 +124.900002 0.023449 +125.099998 0.021495 +125.316669 0.023449 +125.950001 0.003908 +126.199997 0.001954 +126.850002 0.003908 +127.3 0.013679 +129.020832 0.187592 +131.140289 0.814851 +132 0.031265 +133.135144 1.762579 +134.062504 0.015633 +135.054573 0.640938 +135.699997 0.00977 +136.300003 0.017587 +137.125716 0.273571 +138.133331 0.011724 +138.899994 0.019541 +139.899994 0.001954 +140.199997 0.003908 +141.08049 0.080117 +141.899994 0.011724 +143.094082 0.660479 +145.10303 2.579384 +147.120176 1.33659 +149.141892 0.867611 +150.133518 0.34978 +151.158536 0.320469 +152 0.005862 +153.224998 0.039082 +155.102704 0.289204 +157.12598 0.797264 +159.157013 2.145579 +161.116991 1.104055 +163.147657 0.500244 +164.100006 0.007816 +165.150001 0.171959 +166.150002 0.003908 +167.12778 0.070347 +167.699997 0.007816 +169.074258 0.98681 +171.115676 1.545677 +172.100006 0.039082 +173.192825 3.486077 +175.129413 0.465071 +176.199997 0.011724 +176.5 0.019541 +177.19406 0.394724 +179.180166 0.236444 +180.171429 0.041036 +181.125925 0.422081 +182.068186 0.04299 +183.167873 0.863703 +185.149155 2.544211 +186.012122 0.064485 +187.174657 1.711773 +188 0.007816 +189.167568 0.289204 +191.179047 0.410357 +191.800003 0.001954 +192.100006 0.003908 +192.300003 0.001954 +193.261291 0.121153 +193.969998 0.019541 +195.134529 0.871519 +197.191549 0.277479 +198 0.015633 +199.178397 0.805081 +200 0.013679 +201.156045 0.355642 +201.968419 0.037128 +202.399994 0.029311 +203.155952 0.328285 +203.899994 0.005862 +204.100006 0.005862 +204.300003 0.001954 +205.204918 0.238398 +206.600006 0.005862 +206.971427 0.027357 +207.300003 0.015633 +209.176838 1.063019 +209.899994 0.013679 +211.178716 3.286761 +213.195545 0.789448 +214.185816 0.55105 +215.168493 0.142648 +216.061702 0.091842 +217.214323 0.750366 +218.399994 0.001954 +218.874996 0.007816 +219.299998 0.011724 +220.100006 0.001954 +220.699997 0.007816 +221.433329 0.011724 +222.099999 0.066439 +223.199181 0.238398 +224.300003 0.00977 +225.234517 0.769907 +226.5 0.023449 +227.268421 1.262335 +229.20751 6.608696 +230.083338 0.011724 +231.125532 0.275525 +231.950001 0.007816 +232.300003 0.001954 +232.849998 0.003908 +233.200002 0.005862 +233.550003 0.003908 +234.050003 0.007816 +235.100006 0.003908 +235.600006 0.001954 +236.140911 0.04299 +237.300003 0.003908 +237.5 0.001954 +237.75 0.003908 +238.100006 0.001954 +239.036366 0.021495 +240.245453 0.021495 +241.263226 0.605765 +243.23 0.156326 +244.176595 0.183683 +244.699997 0.025403 +245.3 0.179775 +246.100006 0.001954 +248.899994 0.005862 +249.324997 0.015633 +249.600006 0.001954 +250 0.005862 +251.232353 2.192477 +252 0.001954 +252.399994 0.001954 +253 0.001954 +253.933329 0.011724 +254.199997 0.013679 +254.687498 0.015633 +255.345452 0.04299 +255.800003 0.001954 +256 0.001954 +256.399994 0.007816 +256.899994 0.007816 +257.5 0.007816 +258.200012 0.015633 +259.201169 0.334148 +266.899994 0.007816 +267.366669 0.011724 +267.899994 0.001954 +269.271126 4.060576 +270.299988 0.00977 +270.75 0.003908 +271.200012 0.007816 +271.799988 0.025403 +272.09546 0.04299 +272.700012 0.007816 +282.399994 0.001954 +283.100006 0.003908 +283.600006 0.001954 +283.799988 0.003908 +284.050003 0.003908 +284.833323 0.011724 +285.5 0.015633 +287.258903 28.576453 +288.700012 0.003908 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.300000 +# NumPeaks = 201 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.700001 0.00145 +41.299999 0.0029 +43.1 0.0058 +51.900002 0.00145 +53 0.0029 +54.299999 0.00145 +54.966667 0.026098 +55.299999 0.00435 +56.875001 0.0058 +58.35 0.0029 +59 0.00145 +64.800003 0.00145 +65.300003 0.00145 +66 0.00145 +66.199997 0.00435 +67.023308 0.192837 +67.800003 0.0058 +68.266668 0.008699 +69.041881 0.169639 +70.099998 0.00145 +70.400002 0.00145 +71 0.0029 +71.400002 0.0029 +72.400002 0.00145 +74.699997 0.00145 +75 0.00145 +77.087499 0.011599 +77.75 0.0029 +78 0.00145 +79.056897 0.168189 +81.080529 2.084964 +83.058923 0.430622 +84.624998 0.0058 +85.099998 0.00725 +85.300003 0.008699 +88.900002 0.00145 +89.300003 0.00145 +89.649998 0.0029 +89.900002 0.00145 +91.020354 0.327679 +92.300003 0.021749 +93.080915 0.729303 +95.027899 0.800348 +95.900002 0.00145 +96.450001 0.011599 +97.103845 0.075395 +98 0.00145 +98.900002 0.00145 +99.300003 0.00145 +101.049999 0.0029 +101.400002 0.00145 +101.699997 0.00145 +102.699997 0.0029 +103 0.0058 +103.300003 0.00435 +105.02819 0.704654 +105.699997 0.0058 +105.950001 0.0029 +107.02013 0.669856 +109.079544 1.460055 +110.525 0.0058 +111.12963 0.078295 +112.199997 0.00145 +113.199997 0.00145 +113.400002 0.00145 +113.900002 0.00145 +114.800003 0.0058 +115.055555 0.013049 +115.559999 0.00725 +115.971429 0.010149 +117.088478 0.352327 +118.099998 0.00725 +119.02605 0.345078 +121.080509 1.026533 +122 0.008699 +123.083388 0.436422 +123.900002 0.0058 +124.400002 0.00145 +124.699997 0.00145 +124.900002 0.0029 +125.300003 0.008699 +125.5 0.0029 +126.400002 0.0029 +126.800003 0.00145 +128.027778 0.052197 +129.063897 0.506017 +130.191664 0.017399 +131.0777 0.61766 +131.800003 0.00435 +132.100006 0.008699 +133.098034 0.590112 +134.100006 0.011599 +135.108737 0.597361 +136.300003 0.0029 +137.193748 0.023198 +139 0.00145 +139.399994 0.00145 +140.100006 0.0058 +141.070652 0.266783 +142.138574 0.101493 +143.075 2.743222 +145.05609 2.047267 +147.137401 2.209656 +149.127689 1.361462 +150 0.0029 +150.899994 0.0029 +151.399994 0.00145 +152.25 0.0029 +152.550003 0.0029 +152.899994 0.008699 +153.100006 0.00435 +153.399994 0.008699 +155.091935 0.539365 +157.116458 4.633899 +159.084771 1.866029 +160.164286 0.020299 +161.084337 0.481369 +162.274998 0.011599 +162.650002 0.0029 +163.199997 0.00145 +164.5 0.00145 +164.699997 0.00435 +164.899994 0.00725 +165.849998 0.0029 +166.100006 0.00145 +166.5 0.00145 +166.95 0.040597 +167.699997 0.014499 +169.071041 0.640858 +171.095981 3.824851 +172.166669 0.017399 +173.178704 0.939539 +173.899994 0.0029 +174.855554 0.026098 +175.391999 0.036248 +176.100006 0.00145 +178 0.00435 +178.399994 0.00145 +178.650002 0.0029 +178.949997 0.008699 +179.899994 0.0058 +181.133334 0.039147 +183.115782 2.241554 +185.143151 1.69349 +187.160495 0.877193 +187.899994 0.0029 +188.300003 0.0029 +188.899994 0.00145 +189.100006 0.00145 +190.300003 0.00145 +190.899994 0.00145 +191.199997 0.0058 +191.550003 0.0029 +192.02 0.028998 +192.8375 0.011599 +193.199997 0.014499 +193.775002 0.0058 +194.199997 0.0058 +195.248612 0.104393 +197.186969 11.794983 +199.174023 1.484703 +202.300003 0.00145 +203 0.0029 +203.349998 0.0058 +204 0.00145 +204.600006 0.00145 +205 0.00145 +205.300003 0.0029 +205.5 0.00145 +205.899994 0.0029 +206.199997 0.0029 +207.194737 0.027548 +208.100006 0.00145 +208.899994 0.033348 +211.166794 2.279252 +218.399994 0.00145 +218.800003 0.00145 +219.399994 0.00145 +219.699997 0.00145 +219.899994 0.0029 +220.399994 0.00435 +221.189191 0.053647 +222 0.00145 +223.148838 0.187038 +224.239504 0.234885 +225.189708 1.493403 +233.100006 0.00145 +235.225 0.075395 +235.916662 0.008699 +236.199997 0.0058 +236.5 0.00435 +236.899994 0.008699 +238.252218 0.588662 +247.199997 0.00145 +248.949997 0.0029 +249.300003 0.00145 +249.699997 0.0029 +250.199997 0.0029 +250.399994 0.00725 +253.283448 100 +265.600006 0.00145 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.431000 +# NumPeaks = 293 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000001000010001001000100110100000000111001000000001010101011010110000100111000000000000000000000000000 +40.799999 0.003046 +41.099998 0.009137 +42.299999 0.003046 +42.599998 0.003046 +42.875001 0.012183 +43.25 0.012183 +53.099998 0.003046 +54.5 0.003046 +55.099998 0.027412 +57.09646 0.344176 +57.799999 0.003046 +58 0.006092 +64.75 0.006092 +65.049999 0.006092 +65.900002 0.003046 +66.300003 0.003046 +67.103508 0.173611 +69.057692 0.237573 +69.950001 0.012183 +71.05329 0.462963 +71.900002 0.003046 +74.5 0.003046 +77.400002 0.003046 +78.5 0.009137 +79.11739 0.070054 +79.699997 0.009137 +81.116781 0.889376 +81.75 0.006092 +82.124998 0.012183 +83.022857 0.426413 +83.900002 0.006092 +85.074193 0.18884 +85.699997 0.003046 +88.800003 0.003046 +90.400002 0.003046 +90.856252 0.048733 +91.178569 0.042641 +92.124998 0.012183 +93.125226 0.338085 +93.900002 0.015229 +95.055761 1.480263 +97.07786 0.825414 +97.900002 0.003046 +98.870002 0.030458 +99.242857 0.042641 +103.400002 0.003046 +104 0.009137 +105.073077 0.316764 +105.942858 0.021321 +107.085714 0.767544 +109.114899 2.412281 +109.925001 0.012183 +111.088318 1.303606 +112.25 0.012183 +113.199997 0.045687 +114.400002 0.006092 +114.800003 0.003046 +115.199997 0.003046 +116.699997 0.006092 +117.059999 0.015229 +119.032679 0.466009 +119.599998 0.006092 +121.147919 2.122929 +121.699997 0.015229 +122.099998 0.018275 +123.089801 1.224415 +125.123948 0.941155 +127.063158 0.231481 +128.5 0.003046 +128.849998 0.006092 +129.300003 0.003046 +129.5 0.003046 +131.066668 0.054825 +133.102143 0.852827 +135.090246 5.933236 +136 0.003046 +136.25 0.006092 +137.135962 0.965521 +138 0.003046 +138.199997 0.006092 +139.118947 0.289352 +141.033335 0.018275 +141.399994 0.003046 +141.800003 0.003046 +143.100006 0.006092 +143.399994 0.003046 +143.650002 0.006092 +144.150002 0.012183 +145.093652 0.191886 +147.132809 4.270224 +149.143309 2.503655 +150.300003 0.006092 +151.1832 0.761452 +152.5 0.003046 +153.064516 0.09442 +155 0.003046 +155.399994 0.009137 +155.899994 0.003046 +156.899994 0.006092 +157.100006 0.003046 +157.449997 0.006092 +158.100006 0.006092 +159.095413 0.331993 +159.600006 0.018275 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+241.462498 0.048733 +243.218939 3.216374 +244.399994 0.009137 +245.33375 0.243665 +246.100006 0.006092 +246.600006 0.012183 +247.236532 1.650828 +248.300003 0.009137 +249.281816 0.067008 +251.399994 0.003046 +252.699997 0.003046 +253.399994 0.003046 +254.449997 0.006092 +255 0.015229 +255.212498 0.024366 +255.949997 0.012183 +257.285815 2.576754 +258.299988 0.009137 +258.600006 0.027412 +259.253039 1.854898 +260.5 0.012183 +261.326028 0.444688 +263.3 0.015229 +268.799988 0.003046 +269.100006 0.003046 +269.299988 0.006092 +271.256895 0.353314 +273.274025 1.876218 +274.200002 0.009137 +275.299988 0.042641 +275.899994 0.003046 +277.299988 0.003046 +277.550003 0.006092 +278.399994 0.003046 +283.050003 0.006092 +283.299988 0.003046 +283.600006 0.003046 +284.050003 0.006092 +284.399994 0.006092 +285.286953 0.490375 +287.297407 1.41021 +289.266673 0.018275 +289.700012 0.003046 +291.399994 0.003046 +297.200012 0.003046 +297.650009 0.006092 +298.100006 0.009137 +298.600006 0.006092 +299.276474 0.310673 +300.299988 0.003046 +300.5 0.003046 +301.255558 0.082237 +301.949997 0.006092 +308.399994 0.003046 +308.799988 0.003046 +311 0.003046 +311.799988 0.003046 +312.200012 0.003046 +313.340175 0.69749 +314.449997 0.006092 +315 0.003046 +315.200012 0.006092 +315.5 0.006092 +323.299988 0.003046 +325.849991 0.006092 +326.5 0.003046 +327.313333 0.137061 +328.100006 0.003046 +333.5 0.003046 +337 0.009137 +337.299988 0.003046 +337.5 0.003046 +339.399994 0.003046 +339.799988 0.003046 +340.100006 0.009137 +340.600006 0.003046 +340.799988 0.003046 +341.200003 0.051779 +351.299997 0.063962 +351.799988 0.012183 +354.200012 0.006092 +354.600006 0.006092 +364 0.003046 +364.700012 0.003046 +365.600006 0.006092 +366.100006 0.003046 +366.399994 0.006092 +366.799988 0.012183 +367.066671 0.018275 +369.430221 100 +378.100006 0.003046 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 229 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +31.299999 0.010234 +38.400002 0.010234 +38.900002 0.020469 +39.200001 0.030703 +39.900002 0.010234 +40.099998 0.010234 +41.099998 0.092109 +42.200001 0.020469 +43.030435 0.470781 +44.299999 0.010234 +44.700001 0.020469 +45.15 0.020469 +51.099998 0.020469 +52 0.010234 +52.5 0.020469 +52.928572 0.071641 +53.433333 0.061406 +53.75 0.040937 +54.099998 0.010234 +55.058421 1.94453 +55.700001 0.040937 +56.299999 0.010234 +57.1 0.112578 +59.200001 0.040937 +59.400002 0.030703 +62.35 0.020469 +62.700001 0.010234 +62.900002 0.010234 +63.700001 0.010234 +63.900002 0.010234 +65.118182 0.225156 +67.107649 7.225463 +68.049999 0.040937 +69.140741 1.105312 +69.900002 0.020469 +70.850002 0.020469 +71.400002 0.020469 +72.699997 0.030703 +74.599998 0.010234 +75.400002 0.020469 +75.699997 0.010234 +77.1 2.10828 +79.039764 11.247569 +81.09275 23.150138 +82.400002 0.010234 +83.257144 0.214922 +85 0.010234 +85.400002 0.010234 +88 0.010234 +88.5 0.020469 +89 0.071641 +89.428573 0.071641 +91.04296 8.5764 +93.09805 11.544366 +95.054167 6.386245 +95.900002 0.020469 +96.099998 0.010234 +97.049999 0.020469 +99 0.010234 +99.699997 0.010234 +101.199997 0.010234 +101.649998 0.020469 +101.900002 0.020469 +102.400002 0.030703 +103.082979 0.96203 +105.044993 7.051479 +106.099998 0.173984 +107.042422 12.424522 +108 0.051172 +109.095726 2.394842 +110.5 0.010234 +110.900002 0.010234 +112.900002 0.020469 +113.199997 0.020469 +113.599998 0.010234 +114.166664 0.061406 +115.05 1.432811 +116.348277 0.296797 +117.114 2.046873 +117.800003 0.040937 +119.130302 0.675468 +120.0125 0.16375 +121.046397 4.544059 +121.900002 0.010234 +122.599998 0.010234 +123 0.020469 +123.699997 0.010234 +125.350002 0.020469 +125.800003 0.061406 +127.059701 2.74281 +128.0566 4.032341 +129.096383 3.9607 +131.120796 6.938901 +133.105746 17.992017 +134.100006 0.010234 +134.300003 0.020469 +134.816668 0.061406 +135.137503 0.081875 +136.899994 0.020469 +137.399994 0.010234 +138.5 0.030703 +138.699997 0.081875 +139.17143 0.143281 +139.799997 0.102344 +141.131159 5.649371 +142.366663 0.214922 +145.082241 14.522567 +146.012499 0.3275 +147.166667 0.982499 +148.5 0.010234 +148.699997 0.010234 +149.399994 0.020469 +150.199997 0.020469 +150.699997 0.051172 +151.100006 0.102344 +152.198 1.023437 +153.067952 3.448982 +155.146783 4.134684 +157.120366 100 +159.123944 21.799202 +159.899994 0.051172 +161.066668 0.368437 +162.199997 0.010234 +162.399994 0.010234 +162.600006 0.010234 +162.899994 0.030703 +163.275002 0.040937 +163.600006 0.061406 +165.136862 8.218197 +167.127777 6.63187 +168.186959 0.470781 +169.092028 5.90523 +170.111981 2.220858 +171.088014 5.97687 +172.080005 0.102344 +173.156279 2.200389 +173.899994 0.010234 +174.75 0.020469 +175 0.020469 +175.300003 0.010234 +175.5 0.010234 +176.110002 0.102344 +176.600006 0.040937 +177.033335 0.307031 +178.179479 3.541091 +179.152461 17.674752 +181.123989 7.5939 +182.16094 13.939208 +183.135176 18.329751 +184.12365 1.514686 +185.139265 3.622966 +186.100006 0.020469 +186.300003 0.010234 +186.5 0.010234 +187.199997 0.051172 +187.399994 0.020469 +188.399994 0.010234 +188.699997 0.010234 +188.899994 0.010234 +189.100006 0.040937 +189.5 0.040937 +189.75 0.061406 +190.324997 0.081875 +191.205 0.409375 +192.161537 0.133047 +193.199062 2.17992 +194.136634 2.067342 +195.150566 3.622966 +197.160674 43.096919 +198.171237 22.986388 +201.5 0.010234 +201.699997 0.010234 +202.050003 0.020469 +202.300003 0.020469 +202.600006 0.020469 +202.800003 0.010234 +203 0.010234 +203.199997 0.020469 +203.399994 0.020469 +203.699997 0.020469 +203.899994 0.010234 +204.199997 0.010234 +204.600006 0.030703 +205.199997 0.092109 +205.600006 0.010234 +205.825001 0.040937 +206.25 0.020469 +206.600006 0.051172 +207.170834 0.49125 +208.08572 0.143281 +209.154326 5.915464 +211.133885 13.591239 +212.218909 2.814451 +213.199997 0.010234 +214.300003 0.010234 +215.199997 0.010234 +216.600006 0.010234 +216.800003 0.010234 +217.100006 0.010234 +217.300003 0.010234 +218.5 0.010234 +218.949997 0.040937 +219.600006 0.020469 +220.199997 0.030703 +221.156252 0.3275 +221.899994 0.030703 +223.188393 1.146249 +224.125532 0.96203 +225.159574 2.886091 +226.300003 0.010234 +226.5 0.010234 +227.5 0.010234 +231.100006 0.010234 +232.849998 0.020469 +233.100006 0.051172 +233.600006 0.010234 +233.899994 0.010234 +234.399994 0.020469 +235 0.061406 +235.199997 0.030703 +235.800003 0.020469 +237.218518 0.552656 +238.282856 1.432811 +249.199997 0.010234 +250.932 0.255859 +251.333333 0.122812 +252 0.071641 +253.276693 9.221165 +254.199997 0.010234 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 86.85790800006998 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.449000 +# NumPeaks = 258 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000001000010001001000100110100000000111001000000001010101011010110000100111000000000000000000000000000 +56.700001 0.010805 +57.299999 0.010805 +66.800003 0.010805 +69.099998 0.010805 +70.699997 0.010805 +71 0.010805 +71.199997 0.010805 +80.599998 0.010805 +81.099998 0.010805 +81.300003 0.010805 +81.5 0.010805 +81.800003 0.010805 +82.649998 0.02161 +83.300003 0.010805 +83.599998 0.010805 +84.300003 0.010805 +84.599998 0.010805 +84.950001 0.02161 +85.199997 0.010805 +90.900002 0.010805 +94.699997 0.032415 +94.900002 0.04322 +95.224998 0.04322 +95.599998 0.010805 +96.5 0.010805 +96.800003 0.010805 +97.199997 0.032415 +97.400002 0.04322 +98 0.010805 +98.900002 0.010805 +105.099998 0.010805 +106.800003 0.010805 +107 0.04322 +108 0.010805 +108.400002 0.010805 +108.800003 0.04322 +109.099998 0.06483 +109.400002 0.02161 +110.699997 0.032415 +111.099998 0.06483 +113 0.02161 +118.699997 0.010805 +118.900002 0.02161 +119.199997 0.010805 +119.400002 0.010805 +120.699997 0.032415 +121.15714 0.075635 +121.400002 0.04322 +122 0.010805 +122.599998 0.010805 +122.800003 0.04322 +123.025 0.04322 +123.350002 0.02161 +123.900002 0.010805 +124.833336 0.06483 +125.199997 0.06483 +125.400002 0.04322 +126.400002 0.010805 +126.699997 0.032415 +126.900002 0.032415 +127.300003 0.032415 +130.899994 0.010805 +131.300003 0.010805 +133.300003 0.04322 +133.5 0.010805 +133.800003 0.010805 +134.100006 0.010805 +135.062161 0.399784 +135.849998 0.02161 +136.949997 0.08644 +137.199997 0.04322 +138.349998 0.02161 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0.010805 +243.285 0.864398 +244.800003 0.010805 +245.200002 0.032415 +245.5 0.02161 +246.550003 0.02161 +247.268421 0.205294 +248.300003 0.010805 +249.233337 0.194489 +256.100006 0.010805 +256.5 0.010805 +257 0.118855 +257.37777 0.194489 +259.100006 0.12966 +259.324989 0.17288 +260.299988 0.010805 +260.550003 0.02161 +261.299988 0.097245 +263.100006 0.010805 +263.399994 0.010805 +271.25 0.06483 +273 0.17288 +273.366659 0.12966 +273.849991 0.02161 +275.200012 0.04322 +275.399994 0.02161 +277.100006 0.02161 +277.600006 0.02161 +281.399994 0.010805 +285 0.04322 +285.424995 0.04322 +285.700012 0.032415 +286.100006 0.010805 +286.899994 0.032415 +287.100006 0.032415 +287.349991 0.06483 +289.050003 0.02161 +289.399994 0.010805 +289.600006 0.010805 +291.150009 0.02161 +291.399994 0.010805 +291.799988 0.010805 +296.600006 0.010805 +298.949997 0.02161 +299.575005 0.04322 +300.799988 0.010805 +301.150009 0.02161 +301.399994 0.032415 +303.050003 0.02161 +303.299988 0.010805 +309.100006 0.02161 +309.399994 0.010805 +313.339996 0.10805 +313.600006 0.06483 +314.200012 0.010805 +315.200012 0.010805 +317.100006 0.02161 +317.700012 0.02161 +328.5 0.010805 +329.399994 0.02161 +329.799988 0.010805 +330.200012 0.010805 +331.050003 0.02161 +331.399994 0.010805 +340.399994 0.010805 +341.299988 0.010805 +341.600006 0.010805 +345.25 0.02161 +351.200012 0.010805 +356.399994 0.010805 +367.100006 0.010805 +367.700012 0.010805 +367.899994 0.010805 +368.100006 0.010805 +368.5 0.04322 +369.391438 12.620205 +370.5 0.010805 +370.899994 0.010805 +380.5 0.010805 +383 0.010805 +384.700012 0.010805 +385.399994 0.032415 +387.432977 100 +388.600006 0.010805 +389.700012 0.010805 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 315.0939919999587 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.500000 +# NumPeaks = 288 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +37.900002 0.008195 +38.900002 0.016391 +39.200001 0.008195 +39.900002 0.008195 +40.400002 0.016391 +41.139583 0.393378 +42 0.040977 +43.058088 2.229143 +44.099998 0.008195 +44.400002 0.008195 +44.599998 0.008195 +44.900002 0.024586 +45.299999 0.057368 +49.900002 0.008195 +50.175 0.032782 +50.700001 0.032782 +51.117391 0.188494 +51.5 0.024586 +51.700001 0.008195 +52.099998 0.016391 +52.700001 0.057368 +53.239286 0.229471 +55.077219 2.770038 +55.900002 0.008195 +56.099998 0.008195 +56.299999 0.016391 +57.085715 0.114735 +58.200001 0.008195 +58.599998 0.008195 +59 0.008195 +59.200001 0.016391 +59.400002 0.008195 +61.299999 0.008195 +63.299999 0.016391 +63.599998 0.016391 +64.099998 0.016391 +65.059999 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+283.299988 0.008195 +284.100006 0.008195 +284.399994 0.024586 +284.799988 0.032782 +285.128579 0.057368 +285.650009 0.016391 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 228 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +38.825 0.124805 +39.275 0.124805 +39.599998 0.031201 +39.900002 0.031201 +41.069231 3.24493 +43.2 1.279251 +43.900002 0.031201 +44.799999 0.031201 +45.099998 0.031201 +50.200001 0.031201 +50.5 0.031201 +51.056249 0.49922 +51.35 0.187207 +52 0.031201 +53.104082 3.057722 +55.059926 16.817473 +56.200001 0.062402 +56.900002 0.062402 +57.15 0.124805 +57.5 0.062402 +58.299999 0.031201 +58.900002 0.124805 +59.325 0.124805 +61.799999 0.031201 +62.299999 0.031201 +62.866667 0.187207 +63.099998 0.093604 +63.400002 0.124805 +63.700001 0.062402 +65.093233 8.299532 +67.124072 24.368175 +68.099998 0.093604 +68.983334 1.123245 +69.400002 0.468019 +70.400002 0.031201 +71.049999 0.062402 +71.400002 0.031201 +72.5 0.031201 +72.944445 0.280811 +73.25 0.312012 +74.099998 0.031201 +74.300003 0.031201 +74.599998 0.093604 +74.933334 0.187207 +77.075371 50.421217 +79.054142 61.778471 +81.103803 36.099844 +82.099998 0.031201 +82.5 0.062402 +83.25 0.124805 +86.800003 0.031201 +87.5 0.031201 +88.099998 0.093604 +89 0.374415 +91.082014 72.5117 +93.075882 10.608424 +95.01859 4.867395 +96.699997 0.031201 +98.699997 0.031201 +101.099998 0.343214 +101.378573 0.436817 +103.082312 18.346334 +105.052126 39.625585 +105.875002 0.49922 +107.015132 18.970359 +107.900002 0.031201 +109.300003 0.093604 +110.099998 0.062402 +112 0.093604 +113.066666 0.187207 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+238 0.031201 +238.25 0.062402 +250.100006 0.062402 +250.300003 0.031201 +251.300003 0.031201 +252.100006 0.031201 +252.399994 0.031201 +252.699997 0.031201 +253.199997 0.031201 +253.399994 0.031201 + +# SampleName = Stigmasterol +# InChI = InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = HCXVJBMSMIARIN-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.500000 +# NumPeaks = 318 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +37.950001 0.053177 +38.400002 0.026589 +39.200001 0.106355 +39.900002 0.026589 +40.200001 0.026589 +41.08868 2.818399 +43.106789 20.366924 +44.200001 0.026589 +44.5 0.079766 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0.132943 +239.100006 0.425419 +240.133336 0.159532 +240.5 0.079766 +241.199997 0.611539 +242.199997 0.026589 +242.399994 0.053177 +242.699997 0.053177 +243 0.079766 +243.399999 0.292475 +245.100006 0.079766 +245.300003 0.026589 +249.300003 0.026589 +251.25 0.053177 +251.800003 0.053177 +252.899994 0.079766 +253.335714 0.372241 +254.275002 0.212709 +254.699997 0.132943 +255.100006 0.265887 +255.473334 0.79766 +256.100006 0.053177 +256.5 0.026589 +256.700012 0.026589 +257 0.026589 +257.200012 0.053177 +257.550003 0.106355 +258.399994 0.026589 +259.5 0.026589 +264.200012 0.053177 +265.225006 0.106355 +265.5 0.079766 +266 0.079766 +267.276188 0.558362 +268.100006 0.026589 +268.399994 0.079766 +268.799988 0.132943 +269.441663 0.319064 +270.5 0.026589 +270.949997 0.053177 +271.399994 0.053177 +271.700012 0.026589 +273.600006 0.026589 +276.349991 0.053177 +277.899994 0.026589 +278.200012 0.026589 +279.150009 0.106355 +279.799988 0.026589 +280.200012 0.026589 +280.700012 0.026589 +281.199997 0.106355 +281.700012 0.079766 +281.949997 0.053177 +282.5 0.026589 +282.799988 0.026589 +283.100006 0.079766 +283.349991 0.265887 +283.600006 0.132943 +284.700012 0.026589 +285.399994 0.079766 +287 0.026589 +287.600006 0.026589 +289 0.026589 +291.899994 0.026589 +293.100006 0.079766 +294.200012 0.026589 +294.399994 0.026589 +294.700012 0.026589 +295 0.026589 +295.200012 0.053177 +295.5 0.026589 +295.899994 0.026589 +296.299988 0.026589 +297.100006 0.053177 +297.299988 0.053177 +297.600006 0.106355 +299.449997 0.053177 +307.299988 0.026589 +308 0.079766 +308.5 0.026589 +309.550003 0.053177 +310.050003 0.053177 +310.5 0.026589 +310.799988 0.026589 +311.050003 0.106355 +311.449997 0.159532 +311.799988 0.079766 +313 0.026589 +313.5 0.079766 +313.899994 0.026589 +321.299988 0.026589 +321.5 0.026589 +323.100006 0.026589 +323.299988 0.026589 +324.600006 0.026589 +325.600006 0.053177 +337 0.026589 +337.349991 0.053177 +339.5 0.026589 +340 0.026589 +340.200012 0.026589 +347.399994 0.026589 +348.399994 0.026589 +351.200012 0.026589 +365.25 0.053177 +365.600006 0.053177 +365.899994 0.026589 +366.5 0.026589 +379.299988 0.026589 +395.5 0.026589 +395.799988 0.026589 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 240 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +39.400002 0.021386 +39.900002 0.021386 +40.400002 0.064157 +40.900002 0.235244 +41.099998 0.149701 +41.599998 0.042772 +42.099998 0.021386 +42.299999 0.021386 +42.98 0.641574 +43.900002 0.021386 +44.099998 0.021386 +44.900002 0.042772 +45.400002 0.021386 +50.599998 0.021386 +50.900002 0.021386 +53.175 0.085543 +53.5 0.021386 +53.700001 0.042772 +54.1 0.149701 +55.042858 3.143713 +55.925001 0.085543 +56.200001 0.021386 +56.799999 0.149701 +57.139999 0.213858 +57.900002 0.042772 +58.799999 0.064157 +59.099998 0.064157 +59.400002 0.085543 +64.400002 0.021386 +65.177778 0.192472 +65.5 0.085543 +66 0.149701 +67.077686 10.350727 +69.08392 4.255774 +70.199997 0.021386 +70.5 0.021386 +70.933334 0.128315 +71.800003 0.021386 +72.25 0.042772 +73.150002 0.085543 +73.699997 0.021386 +74 0.021386 +75 0.042772 +75.5 0.042772 +75.75 0.042772 +76.300003 0.171086 +77.05 3.336185 +79.01856 15.440547 +81.095371 22.177074 +82.099998 0.085543 +83.016667 0.641574 +83.599998 0.064157 +84.699997 0.021386 +87.300003 0.042772 +87.900002 0.021386 +88.599998 0.021386 +89.900002 0.171086 +91.038716 11.655261 +93.049592 15.697177 +94.099998 0.278015 +94.300003 0.470488 +95.05178 13.216424 +97.099998 0.042772 +101.5 0.021386 +101.9 0.106929 +102.886364 0.940975 +103.381252 0.342173 +104.983562 7.805817 +105.75 0.342173 +107.00815 26.240376 +109.10989 3.892216 +109.800003 0.021386 +110.699997 0.042772 +111 0.021386 +111.599998 0.021386 +112.950001 0.042772 +113.300003 0.021386 +113.850002 0.042772 +114.099998 0.064157 +115.071187 2.523524 +116.057142 0.449102 +117.010606 2.822926 +118.340001 0.213858 +118.89091 0.940975 +120.187497 0.171086 +121.022069 6.201882 +121.800003 0.021386 +122.199997 0.021386 +122.75 0.085543 +123.099998 0.042772 +125 0.042772 +125.5 0.042772 +126 0.042772 +127.020732 3.507271 +128.039562 5.838323 +129.008771 4.875962 +131.086854 9.110351 +133.024401 19.632164 +133.899994 0.085543 +134.100006 0.042772 +134.699997 0.106929 +134.899994 0.149701 +135.349998 0.085543 +137 0.021386 +137.300003 0.042772 +137.949997 0.042772 +138.199997 0.021386 +138.5 0.064157 +138.899999 0.25663 +139.208331 0.25663 +139.5 0.085543 +139.922219 0.192472 +141.095067 9.538067 +141.699997 0.128315 +142.119997 0.427716 +145.023394 27.972626 +145.983332 0.25663 +147.105506 2.331052 +148.600006 0.042772 +148.800003 0.021386 +149.5 0.021386 +150.300003 0.042772 +150.699997 0.064157 +151.199998 0.470488 +153.08351 10.115483 +154.07439 3.507271 +155.06 7.698888 +157.072113 100 +159.074367 27.865697 +159.800003 0.064157 +160.100006 0.064157 +160.449997 0.042772 +160.800003 0.278015 +161.800003 0.021386 +162.349998 0.042772 +163.199997 0.085543 +163.449997 0.213858 +164.023812 0.449102 +165.042534 22.626176 +167.038889 7.698888 +168.017021 1.005133 +169.014622 9.067579 +171.012959 22.112917 +171.699997 0.128315 +172 0.106929 +172.49375 0.342173 +173.060872 1.967494 +174 0.042772 +174.300003 0.021386 +175 0.021386 +175.399999 0.064157 +175.699997 0.021386 +175.899994 0.106929 +176.399994 0.149701 +177.202272 1.88195 +178.180459 3.721129 +179.094066 24.508127 +179.984999 0.427716 +181.148288 12.489307 +182.122418 19.461078 +183.057448 36.184773 +184.074078 1.154833 +185.053917 9.281437 +186 0.021386 +186.199997 0.021386 +186.699997 0.021386 +186.899994 0.106929 +187.100006 0.042772 +187.5 0.021386 +188 0.021386 +188.899994 0.085543 +189.100006 0.106929 +189.699997 0.106929 +190.160001 0.213858 +190.818182 0.470488 +191.192309 0.556031 +192.121054 0.81266 +193.107559 3.678358 +194.104595 3.721129 +195.082057 9.773311 +197.121743 50.556031 +198.12518 20.72284 +199.699997 0.042772 +200.199997 0.021386 +200.5 0.021386 +200.849998 0.042772 +201.199997 0.042772 +201.5 0.021386 +201.699997 0.064157 +202 0.085543 +203.062504 0.171086 +203.849998 0.042772 +204.199997 0.021386 +204.972001 0.534645 +206 0.149701 +207.056607 1.133447 +209.105421 7.100086 +210.117332 6.41574 +211.081683 17.279726 +212.161539 2.780154 +213.100006 0.021386 +213.800003 0.021386 +214.300003 0.021386 +214.699997 0.021386 +215.300003 0.021386 +215.800003 0.021386 +216 0.021386 +216.199997 0.021386 +216.800003 0.085543 +217 0.042772 +217.449997 0.042772 +217.800003 0.021386 +218.300003 0.085543 +219.100006 0.149701 +219.687498 0.171086 +221.06579 1.625321 +222.199998 1.368691 +223.114354 4.469632 +224.094153 3.656972 +225.10458 5.60308 +226.899994 0.021386 +232.899994 0.042772 +233.100006 0.085543 +233.300003 0.064157 +233.600006 0.021386 +234 0.042772 +235.177779 0.769889 +236.02857 0.449102 +236.820001 0.213858 +237.33125 0.342173 +238.273769 1.304534 +239.5 0.021386 +248.899994 0.021386 +249.349998 0.042772 +250.399994 0.042772 +250.600006 0.064157 +251.125004 0.342173 +251.75 0.042772 +253.182366 18.434559 +286.200012 0.021386 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 275 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +38.799999 0.052056 +39.599998 0.026028 +39.900002 0.026028 +41.138461 0.676731 +42.099998 0.182197 +43.019199 6.507028 +43.900002 0.052056 +44.9 0.234253 +45.2625 0.208225 +45.599998 0.026028 +49.5 0.026028 +51 0.026028 +51.35 0.052056 +52.200001 0.026028 +52.65 0.052056 +53.318182 0.286309 +54 0.078084 +55.066915 10.4633 +55.700001 0.156169 +56 0.052056 +56.200001 0.026028 +57.038461 0.338365 +59.15 0.260281 +62.700001 0.026028 +62.900002 0.026028 +64.5 0.182197 +65.286668 0.390422 +65.800003 0.156169 +67.052289 14.783967 +68.099998 0.052056 +69.115517 3.019261 +71.078205 4.060385 +71.900002 0.026028 +72.300003 0.026028 +72.649998 0.052056 +74.599998 0.026028 +74.900002 0.026028 +75.200001 0.104112 +75.816669 0.156169 +77.063682 10.4633 +79.033534 25.923998 +81.079497 26.913066 +83.163158 0.989068 +84 0.026028 +84.199997 0.052056 +84.5 0.104112 +85.107999 0.650703 +85.599998 0.026028 +86.900002 0.026028 +87.199997 0.026028 +87.900002 0.026028 +88.199999 0.078084 +89.450001 0.312337 +91.0379 28.500781 +93.01087 14.367517 +95.04526 17.022384 +96.099998 0.052056 +96.350002 0.052056 +97.089285 1.457574 +98.099998 0.078084 +98.300003 0.052056 +98.5 0.026028 +98.800003 0.156169 +100.75 0.052056 +101.049999 0.052056 +101.940001 0.260281 +102.400002 0.312337 +103.099107 5.830297 +105.015165 67.282665 +107.035858 27.147319 +108.300003 0.104112 +109.116949 3.071317 +109.900002 0.078084 +110.400002 0.026028 +110.779999 0.260281 +111.099998 0.078084 +111.400002 0.234253 +113.5 0.260281 +113.914287 0.364394 +115.065507 17.959396 +116.125491 5.309735 +117.095515 5.804269 +118.099998 0.208225 +119.139998 1.041124 +121.050544 4.789172 +122 0.026028 +122.199997 0.052056 +123 0.130141 +123.400002 0.026028 +123.800003 0.026028 +124.25 0.052056 +124.699997 0.104112 +124.925001 0.104112 +127.095434 11.400312 +128.07834 14.419573 +129.059426 12.701718 +131.097535 42.243623 +133.065956 100 +134.474998 0.104112 +134.766668 0.156169 +135.283335 0.156169 +137.100006 0.026028 +137.399994 0.078084 +138.100006 0.052056 +138.733331 0.234253 +139.309999 0.520562 +141.099314 30.374805 +142.04884 1.119209 +144.030456 48.542426 +145.024784 24.154086 +146.264704 0.442478 +147.122679 5.049453 +148.724998 0.104112 +149.199997 0.130141 +149.600006 0.026028 +149.800003 0.026028 +150 0.026028 +150.199997 0.026028 +150.399994 0.026028 +150.699997 0.078084 +150.973332 0.390422 +151.383329 0.312337 +151.972001 2.602811 +153.132501 8.328995 +155.099359 8.12077 +157.089531 71.603332 +159.071545 51.405518 +160.060004 0.260281 +161.100003 0.468506 +161.800003 0.026028 +162.5 0.026028 +162.699997 0.026028 +163.25 0.208225 +163.699997 0.156169 +164.033335 0.468506 +165.055634 14.783967 +166.150002 1.041124 +167.130076 6.923477 +167.974998 1.041124 +169.006849 7.600208 +171.042991 11.140031 +172.045455 2.290474 +173.041303 2.394586 +174 0.078084 +174.783335 0.156169 +175.383329 0.156169 +175.775002 0.104112 +176.199997 0.104112 +177.399994 0.598647 +178.206087 5.986465 +179.086028 13.040083 +180.100006 0.234253 +181.118407 14.705882 +182.11278 16.293597 +183.115873 14.757939 +184.100001 2.498699 +185.120978 3.72202 +185.959998 0.130141 +186.300003 0.026028 +186.5 0.026028 +186.949997 0.156169 +187.199997 0.078084 +187.600006 0.026028 +188 0.078084 +188.766668 0.156169 +189.071431 0.182197 +190.066671 0.156169 +190.975002 0.41645 +191.436361 0.286309 +191.716665 0.156169 +192.199997 0.182197 +193.079221 2.004164 +194.064 1.301406 +195.092828 6.533056 +196.071909 4.633004 +197.165651 12.80583 +198.061048 4.476835 +199.100006 0.234253 +199.33 0.260281 +200 0.052056 +200.349998 0.052056 +200.800003 0.052056 +201.100006 0.052056 +201.399994 0.052056 +202.399994 0.026028 +203 0.026028 +203.300003 0.026028 +204.399994 0.026028 +205 0.052056 +205.199997 0.026028 +205.550003 0.052056 +205.800003 0.026028 +206 0.052056 +206.800003 0.208225 +207.341666 0.312337 +207.800003 0.130141 +208.262501 0.208225 +209.106481 2.811036 +210.189998 0.520562 +210.406244 0.41645 +211.110778 4.346694 +211.891661 0.312337 +212.207694 0.676731 +213.128002 1.301406 +214 0.104112 +214.399994 0.104112 +215.049997 0.624675 +218.199997 0.026028 +218.5 0.026028 +218.800003 0.052056 +219.199997 0.052056 +219.800003 0.026028 +220.199997 0.052056 +221.199997 0.104112 +221.849998 0.104112 +222.300003 0.052056 +222.5 0.026028 +223.073335 0.780843 +223.800003 0.104112 +224.100006 0.156169 +224.399994 0.208225 +225.16111 0.937012 +226.93571 0.364394 +227.300003 0.156169 +227.5 0.052056 +227.699997 0.052056 +227.899994 0.104112 +228.5 0.078084 +228.699997 0.130141 +229.5 0.026028 +230.699997 0.026028 +232.899994 0.026028 +234.699997 0.026028 +235.199997 0.078084 +235.399994 0.026028 +235.800003 0.026028 +236 0.026028 +236.300003 0.026028 +236.699997 0.052056 +237 0.156169 +237.449997 0.208225 +238.166667 0.312337 +238.5 0.078084 +238.899994 0.104112 +239.150002 0.156169 +239.600006 0.078084 +240.150002 0.052056 +240.800003 0.026028 +241.100006 0.026028 +241.300003 0.104112 +241.899994 0.078084 +242.300003 0.156169 +242.5 0.026028 +242.775002 0.104112 +243.100003 0.130141 +243.699997 0.026028 +248.800003 0.026028 +249.399994 0.104112 +250.100006 0.026028 +251 0.052056 +251.899994 0.052056 +252.299995 0.104112 +252.600006 0.026028 +253.150003 0.41645 +255.399994 0.130141 +255.9 0.130141 +268.299988 0.052056 +268.849991 0.052056 +269.399994 0.026028 +269.600006 0.026028 +270.399994 0.026028 +270.849991 0.052056 +271.100006 0.052056 +271.299988 0.078084 +271.600006 0.026028 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 315.0939919999587 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.500000 +# NumPeaks = 265 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +40.099998 0.0061 +40.400002 0.0122 +41 0.030499 +41.400002 0.0122 +43.000001 0.59778 +44.5 0.0122 +44.700001 0.0061 +44.933334 0.036599 +45.300001 0.018299 +50.900002 0.0122 +51.299999 0.036599 +51.700001 0.0061 +52.200001 0.0061 +52.400002 0.0061 +52.599998 0.0061 +52.875001 0.024399 +53.525 0.024399 +53.799999 0.0061 +54 0.024399 +55.299999 0.250091 +55.799999 0.0122 +56 0.0122 +56.200001 0.0061 +56.900002 0.054898 +57.5 0.018299 +58.450001 0.0122 +58.900002 0.0061 +59.099998 0.0061 +59.299999 0.0122 +64.099998 0.018299 +64.5 0.024399 +65.121429 0.170794 +67.093929 3.415884 +69.062499 0.683177 +71.125 0.634378 +71.699997 0.0061 +72.199997 0.0122 +72.800003 0.0061 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0.097597 +187.186795 0.323289 +188.300003 0.0122 +189.103175 0.768574 +190.474998 0.024399 +191.004545 0.134195 +192.050003 0.121996 +193.233332 0.58558 +194.213336 0.091497 +194.927496 0.243992 +195.38806 0.408686 +196.08112 1.744541 +197.189582 2.34232 +198.212195 0.500183 +199.15921 0.927168 +199.912495 0.048798 +200.3375 0.048798 +201.07826 0.28059 +202.200002 0.018299 +202.899994 0.018299 +203.239999 0.060998 +203.899994 0.0122 +204.300003 0.0061 +204.5 0.0061 +204.799995 0.024399 +205.279999 0.060998 +205.899994 0.0122 +206.133336 0.036599 +207.129997 0.365988 +207.800003 0.024399 +208.266668 0.036599 +209.146938 0.59778 +210.182856 1.067464 +211.1706 5.685007 +212.167121 0.89057 +212.949997 0.060998 +213.280949 0.128096 +213.699997 0.0122 +214.171429 0.128096 +214.800003 0.024399 +215.315383 0.079297 +216.25 0.0122 +217.050003 0.024399 +217.5 0.018299 +217.800003 0.0061 +218.199997 0.0122 +218.800003 0.018299 +219.199997 0.0122 +219.5 0.018299 +219.899994 0.0061 +220.100006 0.0122 +220.399994 0.0122 +220.800003 0.018299 +221 0.024399 +221.300003 0.024399 +221.566671 0.036599 +222 0.0122 +222.199997 0.0061 +223.132205 0.359888 +224.245831 0.29279 +225.193333 1.46395 +226.274999 0.195193 +227.153125 0.58558 +228 0.054898 +228.199997 0.042699 +228.974997 0.097597 +231.100006 0.0061 +231.899994 0.0122 +232.100006 0.0061 +232.300003 0.0061 +233.300003 0.0061 +233.800003 0.0061 +234.300003 0.0122 +235.150002 0.036599 +235.5 0.0061 +236 0.0061 +236.349998 0.0122 +237.226667 0.182994 +237.899994 0.018299 +238.314815 0.164694 +239.263725 0.622179 +240.100006 0.0122 +240.399999 0.018299 +241.244444 0.109796 +241.899994 0.042699 +242.399994 0.121996 +242.800003 0.0061 +243 0.0122 +243.399994 0.030499 +243.800003 0.0061 +247.300003 0.0122 +248.949997 0.0122 +249.216665 0.036599 +250.100006 0.018299 +250.600006 0.024399 +251.224998 0.024399 +251.600006 0.024399 +251.800003 0.042699 +252.135295 0.207393 +253.100006 0.0122 +253.399994 0.0061 +253.600006 0.0061 +254.199997 0.0061 +255.100006 0.067098 +255.899994 0.0122 +256.237503 0.048798 +257 0.085397 +257.899994 0.0061 +258.25 0.0122 +258.600006 0.0061 +265 0.0122 +265.399994 0.0122 +265.650009 0.0122 +266 0.0061 +267.225806 1.512749 +268.799988 0.0061 +269.050003 0.0122 +269.299988 0.036599 +270.157406 0.329389 +279.200012 0.0061 +283.25 0.0122 +283.75 0.0122 +284.100006 0.018299 +284.799988 0.036599 +285.203078 0.396487 +318.200012 0.0061 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 276 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +36.799999 0.02907 +37.799999 0.02907 +38.299999 0.02907 +38.900002 0.05814 +39.099998 0.05814 +39.700001 0.02907 +39.900002 0.02907 +40.099998 0.05814 +40.299999 0.145349 +41.082192 2.122093 +43.077073 11.918605 +43.950001 0.05814 +44.4 0.203488 +44.975 0.116279 +45.299999 0.116279 +45.5 0.145349 +46.400002 0.02907 +49.5 0.02907 +50.925001 0.116279 +51.25 0.05814 +51.5 0.05814 +52.099998 0.02907 +53.198077 1.511628 +53.964286 0.406977 +55.092798 14.127907 +55.700001 0.290698 +56.099998 0.087209 +56.299999 0.02907 +56.885714 0.406977 +58.5 0.05814 +59.049999 0.174419 +62.299999 0.05814 +62.975 0.116279 +63.299999 0.02907 +63.875001 0.116279 +64.199997 0.174419 +65.095714 4.069767 +67.082585 21.366279 +69.122973 2.151163 +69.800003 0.087209 +70.099998 0.02907 +71.035294 2.965116 +71.800003 0.087209 +73.300003 0.02907 +73.5 0.02907 +74 0.02907 +74.25 0.05814 +74.5 0.05814 +74.900002 0.05814 +75.224998 0.116279 +75.729999 0.290698 +77.044751 31.569767 +79.01236 54.563953 +81.077654 20.813953 +81.975 0.116279 +82.599998 0.174419 +83 0.290698 +83.233332 0.348837 +84.199997 0.05814 +84.5 0.05814 +84.800003 0.02907 +85.175 0.232558 +87 0.02907 +87.850002 0.05814 +89.043749 0.465116 +89.325003 0.465116 +91.04377 46.424419 +93.13489 11.831395 +95.062817 10.319767 +96.099998 0.02907 +97.099998 0.639535 +97.599998 0.087209 +97.950001 0.116279 +98.599998 0.05814 +99.099998 0.02907 +99.699997 0.05814 +99.900002 0.05814 +100.099998 0.02907 +100.350002 0.05814 +100.900002 0.145349 +103.044512 19.069767 +105.031105 100 +107.018845 23.139535 +108.099998 0.087209 +109.11 0.581395 +109.800003 0.02907 +110.900002 0.05814 +111.199999 0.174419 +111.900002 0.02907 +112.099998 0.02907 +112.5 0.087209 +112.964999 0.581395 +115.053441 45.203488 +116.091573 17.936047 +117.044828 6.744186 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+202.25 0.116279 +202.799998 0.087209 +204 0.05814 +204.300003 0.05814 +204.600006 0.02907 +205.066671 0.174419 +205.300003 0.05814 +205.5 0.05814 +206.800003 0.174419 +207 0.232558 +208.106249 0.465116 +208.699997 0.203488 +209.025002 0.697674 +209.800003 0.174419 +210 0.116279 +210.300003 0.174419 +211.03 0.581395 +211.800003 0.02907 +212.100006 0.145349 +212.300003 0.02907 +212.857141 0.406977 +213.121433 0.406977 +213.75 0.174419 +214.199997 0.02907 +214.399994 0.02907 +215.160004 0.290698 +216.399994 0.02907 +216.600006 0.05814 +217.100006 0.02907 +219 0.02907 +220.399994 0.02907 +221.100006 0.145349 +221.449997 0.05814 +222.199997 0.05814 +222.600006 0.02907 +222.800003 0.116279 +223.253333 0.436047 +224 0.05814 +224.300003 0.05814 +224.800003 0.02907 +225.100006 0.05814 +225.399994 0.174419 +225.699997 0.05814 +226 0.203488 +226.349998 0.174419 +227.100006 0.087209 +227.5 0.02907 +227.800003 0.05814 +228.474998 0.116279 +233.699997 0.02907 +236.399994 0.02907 +236.699997 0.02907 +237 0.087209 +237.300003 0.087209 +237.600006 0.02907 +238.199997 0.02907 +239 0.02907 +239.199997 0.087209 +239.800003 0.02907 +240.300003 0.02907 +240.949997 0.05814 +241.199997 0.05814 +241.399994 0.02907 +242 0.203488 +242.199997 0.087209 +242.449997 0.174419 +243.300003 0.02907 +249.800003 0.02907 +250.100006 0.02907 +250.399994 0.087209 +251.899994 0.02907 +252.199997 0.05814 +253.300003 0.02907 +253.600006 0.05814 +254 0.05814 +254.699997 0.087209 +255.100006 0.02907 +255.550003 0.05814 +271.100006 0.05814 +271.299988 0.02907 +288.799988 0.02907 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 269 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +35.900002 0.01979 +39.5 0.01979 +40.400002 0.01979 +41.05 0.158322 +41.700001 0.01979 +43.076623 3.047694 +44.299999 0.01979 +44.875001 0.079161 +45.175 0.079161 +46 0.01979 +51.200001 0.01979 +51.900002 0.01979 +52.400002 0.01979 +52.9 0.059371 +53.200001 0.01979 +53.5 0.01979 +53.799999 0.01979 +55.006863 2.018603 +55.799999 0.01979 +56.299999 0.01979 +56.950001 0.237483 +58.099998 0.03958 +58.975 0.079161 +59.200001 0.01979 +64.5 0.03958 +64.800003 0.118741 +65.149998 0.158322 +65.400002 0.03958 +66.099998 0.098951 +67.08395 6.412032 +69.11951 0.811399 +71.076333 5.937067 +73.049999 0.03958 +74.199997 0.01979 +74.599998 0.01979 +75.900002 0.03958 +77.086957 1.820701 +77.800003 0.118741 +79.062904 9.815951 +81.086626 19.236097 +81.950001 0.118741 +83.099999 0.356224 +84 0.03958 +84.300003 0.03958 +85.072729 0.87077 +85.699997 0.03958 +87.300003 0.01979 +88.5 0.01979 +88.699997 0.01979 +88.900002 0.01979 +89.25 0.03958 +89.599998 0.118741 +90 0.079161 +90.949607 5.026717 +93.041356 11.676232 +95.038089 13.872947 +96 0.059371 +96.300003 0.059371 +97.044643 1.108253 +97.800001 0.059371 +98.199999 0.118741 +98.649998 0.03958 +99.099998 0.059371 +99.350002 0.03958 +100.800003 0.01979 +101 0.01979 +102.199997 0.059371 +103.199997 0.356224 +105.002229 14.209381 +107.016315 20.621413 +109.063013 2.889373 +109.900002 0.059371 +110.350002 0.079161 +110.938462 0.514546 +111.699997 0.01979 +113.300003 0.01979 +113.599998 0.03958 +113.800003 0.01979 +114.266668 0.118741 +115.090697 1.701959 +115.996226 1.048882 +117.070666 1.484267 +118.183331 0.118741 +119.075001 1.583218 +119.699997 0.01979 +120.199997 0.098951 +121.078892 5.719375 +122.199999 0.059371 +122.549999 0.118741 +122.800003 0.158322 +123.266668 0.118741 +123.800003 0.01979 +124 0.01979 +124.25 0.03958 +124.5 0.059371 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+169.072414 4.591332 +170.996605 12.824065 +173.035615 2.889373 +173.800003 0.03958 +174.981817 0.217692 +176 0.03958 +176.300003 0.03958 +176.766668 0.118741 +177 0.118741 +177.199997 0.158322 +178.093548 1.226994 +179.140889 8.905601 +181.025838 4.136157 +182.128283 7.836929 +183.117283 14.427073 +184.077778 2.849792 +185.080629 8.173362 +186 0.138532 +186.316668 0.118741 +186.75 0.237483 +187.100006 0.118741 +187.300003 0.158322 +188.5 0.01979 +188.799998 0.059371 +189.399994 0.059371 +189.799998 0.059371 +190.100006 0.01979 +190.775002 0.079161 +191.075001 0.158322 +191.825001 0.079161 +192.100006 0.059371 +192.5 0.098951 +193.147191 1.76133 +193.800003 0.118741 +194.133336 0.237483 +195.084446 1.78112 +197.124559 26.914704 +198.105508 9.340986 +198.800003 0.296853 +199.399994 0.356224 +199.699997 0.079161 +200.100006 0.098951 +201.194997 0.395804 +202.100001 0.059371 +202.849998 0.079161 +203.399994 0.01979 +203.899994 0.03958 +204.699997 0.01979 +205 0.079161 +205.399994 0.03958 +205.75 0.03958 +206 0.01979 +206.199997 0.059371 +206.899994 0.098951 +207.100006 0.178112 +207.600006 0.01979 +208.025002 0.079161 +208.300003 0.03958 +209.075632 2.355037 +211.10419 10.389867 +212.104167 0.949931 +213.097193 5.640214 +213.800003 0.01979 +214.200002 0.118741 +214.5 0.059371 +215.000004 0.277063 +216.300003 0.01979 +217.399994 0.03958 +219.199997 0.03958 +219.399994 0.01979 +220.100006 0.01979 +220.399994 0.01979 +221 0.079161 +221.300003 0.079161 +221.5 0.01979 +221.849998 0.079161 +222.283335 0.118741 +222.800003 0.178112 +223.285002 0.395804 +224.061113 1.068672 +224.5 0.138532 +225.07647 2.018603 +226.199997 0.098951 +227.187501 1.899861 +227.899994 0.197902 +228.275002 0.158322 +228.800003 0.03958 +229.150002 0.03958 +229.600006 0.03958 +230.899994 0.01979 +233.050003 0.03958 +234.799998 0.059371 +235.150002 0.03958 +235.5 0.01979 +235.800003 0.01979 +236 0.079161 +236.300003 0.03958 +236.699997 0.01979 +237 0.118741 +237.300003 0.079161 +238.175609 0.811399 +239.246154 0.514546 +240.849998 0.079161 +241.142862 0.138532 +241.699997 0.03958 +242.100001 0.059371 +242.5 0.01979 +242.800003 0.03958 +243.283333 0.237483 +250.600006 0.03958 +251.166667 0.296853 +251.600006 0.059371 +252.100006 0.059371 +253.291219 8.113992 +254.100006 0.03958 +254.699997 0.01979 +254.899994 0.01979 +255.100006 0.059371 +255.600006 0.01979 +255.800003 0.059371 +256.399994 0.03958 +267.799988 0.01979 +269.299998 0.059371 +270.349991 0.03958 +271.120832 0.949931 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 237 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +36.599998 0.028337 +39.099998 0.198356 +39.700001 0.056673 +41.121118 4.562199 +41.950001 0.056673 +43.116666 2.040238 +43.700001 0.056673 +44.400002 0.028337 +45.199999 0.08501 +49.799999 0.028337 +50.549999 0.056673 +50.900002 0.113347 +51.099998 0.08501 +51.299999 0.08501 +51.599998 0.028337 +52.099998 0.08501 +53.098387 3.513743 +55.102548 26.693114 +56.25 0.056673 +57.077778 0.51006 +58.800001 0.08501 +59.25 0.056673 +62.700001 0.028337 +63.049999 0.056673 +63.400002 0.056673 +64 0.17002 +64.199997 0.17002 +65.073057 5.468971 +67.123629 47.010485 +68.266666 0.34004 +69.099999 4.250496 +70.199997 0.028337 +70.599998 0.028337 +71.049999 0.056673 +73.300001 0.08501 +73.900002 0.056673 +74.300003 0.028337 +74.699999 0.08501 +75 0.028337 +75.283335 0.17002 +77.059439 44.43185 +79.063612 61.830547 +81.12164 41.116464 +82.300003 0.056673 +83.400002 0.226693 +85.099998 0.028337 +86.900002 0.028337 +87.800003 0.028337 +88 0.028337 +88.199997 0.028337 +88.5 0.141683 +91.081411 100 +93.087368 21.535846 +95.08116 15.641825 +95.900002 0.08501 +96.149998 0.056673 +96.699997 0.028337 +97 0.08501 +97.300003 0.056673 +98.900002 0.028337 +99.5 0.028337 +99.900002 0.028337 +100.649998 0.056673 +100.900002 0.028337 +102.300003 0.311703 +103.073745 7.33919 +105.044121 60.243695 +107.047369 7.537546 +108.199997 0.08501 +108.400002 0.113347 +108.991429 0.991782 +111.199997 0.028337 +111.900002 0.028337 +112.199997 0.028337 +112.5 0.028337 +112.900002 0.08501 +113.149998 0.17002 +115.064128 17.852083 +117.09759 18.815528 +117.864288 0.793426 +118.176664 0.850099 +118.400002 0.595069 +119.058608 15.471805 +120.900002 0.368376 +121.168747 0.453386 +121.5 0.08501 +122.800003 0.113347 +123.099998 0.028337 +123.300003 0.056673 +124.900002 0.113347 +125.149998 0.056673 +126.209998 0.283366 +128.108422 32.303769 +129.096182 31.170303 +130.148128 10.597903 +131.15697 14.026636 +131.699997 0.141683 +132.109998 0.566733 +133.189132 2.606971 +134 0.028337 +134.199997 0.028337 +135.133331 0.17002 +135.399994 0.08501 +136.899994 0.028337 +137.300003 0.056673 +137.600006 0.028337 +138.199997 0.056673 +139.085714 1.586852 +140.15 0.566733 +141.10729 10.881269 +142.101871 10.597903 +143.113468 15.358458 +144.132383 2.975347 +145.136575 6.120714 +145.800003 0.056673 +146.133331 0.17002 +146.683332 0.17002 +147.222856 0.991782 +149 0.056673 +149.399994 0.056673 +150.300003 0.028337 +150.699997 0.056673 +150.989999 0.283366 +151.199997 0.08501 +151.399994 0.08501 +152 0.481723 +153.031371 2.890337 +155.086171 7.990932 +156.10303 2.805327 +157.182906 6.630774 +159.119567 2.606971 +160.174999 0.113347 +160.399994 0.028337 +160.699997 0.028337 +160.924995 0.113347 +161.199997 0.198356 +161.399994 0.113347 +162.100006 0.028337 +163.25 0.056673 +163.75 0.056673 +164 0.056673 +164.300003 0.028337 +164.699997 0.453386 +165.068421 1.615188 +165.75 0.34004 +166.300003 0.141683 +167.155771 1.473505 +168.165116 1.218475 +169.123359 3.88212 +171.12564 3.315387 +172.100006 0.17002 +173.266666 0.51006 +173.899994 0.028337 +175.100006 0.028337 +175.300003 0.056673 +175.600006 0.028337 +176.199997 0.08501 +177.100006 0.056673 +177.300003 0.028337 +177.600006 0.056673 +178.066671 0.25503 +178.899994 0.17002 +179.2 0.141683 +179.550003 0.056673 +179.899994 0.056673 +180.374996 0.113347 +181.024999 0.680079 +181.899994 0.141683 +182.100006 0.141683 +182.411111 0.51006 +183.09616 0.736753 +184.125004 0.453386 +185.162745 2.890337 +186 0.056673 +186.949997 0.056673 +187.375 0.226693 +188.949997 0.056673 +189.199997 0.028337 +189.399994 0.028337 +189.949997 0.056673 +190.399994 0.056673 +190.899994 0.028337 +191.399994 0.028337 +191.699997 0.028337 +191.899994 0.056673 +192.100006 0.028337 +192.600006 0.028337 +192.849998 0.056673 +193.100006 0.056673 +193.300003 0.056673 +194.199997 0.056673 +195.033335 0.17002 +195.400002 0.113347 +196.075005 0.113347 +196.399994 0.056673 +197.2 0.850099 +198.133336 0.17002 +198.5 0.08501 +199.287502 0.453386 +199.512501 0.226693 +200.016665 0.680079 +201.333333 0.17002 +203.050003 0.113347 +203.800003 0.028337 +204.100006 0.028337 +206 0.028337 +207.25 0.056673 +207.5 0.028337 +208.300003 0.08501 +209.300003 0.028337 +210.199997 0.028337 +210.399994 0.056673 +211.250004 0.226693 +211.600006 0.028337 +212 0.028337 +212.199997 0.028337 +212.5 0.113347 +212.800003 0.028337 +213.166667 0.17002 +213.5 0.08501 +213.899994 0.028337 +216.800003 0.028337 +221.300003 0.028337 +223.174999 0.113347 +224.195744 1.331822 +226.157771 8.387645 +227.150002 0.113347 +227.550003 0.113347 +229.050003 0.056673 +239.199997 0.056673 +251.800003 0.028337 +252.300003 0.028337 +252.699997 0.056673 +253.199997 0.056673 +253.600006 0.028337 +255.150002 0.113347 +255.5 0.028337 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 239 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +31.299999 0.053821 +38.875001 0.215285 +39.5 0.053821 +39.900002 0.053821 +41.111905 6.781485 +42 0.161464 +42.400002 0.107643 +43.143333 3.229279 +44.5 0.053821 +44.900002 0.107643 +45.299999 0.107643 +50.799999 0.107643 +51.200001 0.107643 +51.450001 0.215285 +51.700001 0.053821 +52 0.107643 +52.299999 0.107643 +52.5 0.107643 +52.92143 1.506997 +53.203572 1.506997 +55.094264 28.148547 +56 0.053821 +56.400002 0.053821 +56.700001 0.161464 +57.299999 0.107643 +57.799999 0.053821 +58.200001 0.107643 +58.400002 0.053821 +58.599998 0.107643 +58.85 0.107643 +59.099998 0.053821 +59.299999 0.053821 +59.599998 0.053821 +59.900002 0.053821 +62.400002 0.107643 +62.799999 0.161464 +63.074999 0.215285 +63.299999 0.215285 +63.5 0.053821 +63.875001 0.215285 +64.266668 0.322928 +65.081133 5.705059 +67.091954 46.824543 +68.199997 0.107643 +68.895002 2.152853 +71.300003 0.107643 +73.199997 0.161464 +73.950001 0.107643 +74.25 0.107643 +74.549999 0.322928 +75.059999 0.538213 +75.699997 0.322928 +77.029179 70.828848 +79.006997 63.078579 +81.10321 33.530678 +82.300003 0.053821 +82.599998 0.161464 +82.900002 0.161464 +83.450001 0.107643 +84.900002 0.053821 +85.599998 0.107643 +86.099998 0.053821 +86.5 0.053821 +87 0.107643 +88.099998 0.107643 +88.836364 0.592034 +91.025418 64.370291 +92.377779 1.937567 +93.065547 12.809473 +94.400002 0.80732 +95.059757 8.826695 +96.800003 0.053821 +98.5 0.107643 +98.699997 0.053821 +99.300003 0.053821 +100.099998 0.053821 +100.900002 0.484392 +101.300003 0.269107 +102.261539 1.399354 +103.041026 20.990312 +105.013268 43.810549 +107.006312 27.287406 +108.199997 0.107643 +108.400002 0.053821 +109.099998 0.161464 +109.599998 0.053821 +111.5 0.053821 +111.699997 0.053821 +111.900002 0.053821 +113.233332 0.322928 +115.029611 63.616792 +116.079399 12.540366 +117.011047 9.257266 +117.900002 0.322928 +118.199997 0.215285 +118.599998 0.215285 +118.858335 0.645856 +119.108332 0.645856 +119.899999 0.80732 +121 1.399354 +121.900002 0.161464 +122.099998 0.053821 +122.699997 0.053821 +123.199999 0.161464 +124.300003 0.053821 +124.800003 0.269107 +127.066584 65.069968 +128.050163 100 +129.068423 28.632939 +131.077381 36.167922 +131.772729 1.184069 +132.073534 1.829925 +133.019644 9.041981 +135 0.053821 +135.600006 0.053821 +136.300003 0.053821 +137.100001 0.322928 +137.8 0.269107 +138.100006 0.215285 +138.300003 0.269107 +139.061111 7.750269 +141.098592 38.213132 +142.065385 2.798708 +144.051047 38.589882 +145.034337 17.868676 +146.066666 0.322928 +146.399994 0.161464 +147.259998 0.269107 +148.100006 0.107643 +148.399994 0.161464 +148.699997 0.161464 +149.100006 0.107643 +149.300003 0.053821 +151.147736 13.078579 +152.064015 56.835307 +153.047464 59.41873 +154.092763 16.361679 +155.065608 20.344456 +157.091602 83.315393 +159.019232 2.798708 +161.100006 0.107643 +161.349998 0.107643 +161.600006 0.053821 +162.199997 0.322928 +163.256248 1.722282 +165.075258 93.972013 +167.104459 16.899892 +168.071738 7.427341 +169.038151 18.622174 +170.061074 8.019376 +171.004294 8.772874 +172 0.053821 +172.449997 0.107643 +172.899994 0.161464 +173.100006 0.107643 +173.5 0.053821 +174 0.053821 +174.300003 0.053821 +174.699997 0.107643 +175.100006 0.215285 +176.07143 3.390743 +177.097598 11.194833 +178.135389 40.1507 +179.118975 28.363832 +181.041677 86.006459 +182.087075 31.646932 +183.093219 22.228202 +184.280002 0.538213 +184.916662 0.322928 +185.374996 0.430571 +187.5 0.053821 +188 0.053821 +189.13158 2.04521 +190.145835 2.583423 +191.121052 4.09042 +192.300003 0.376749 +192.699997 0.538213 +192.899994 1.560818 +194.169865 7.857912 +195.109815 17.545748 +196.064585 5.166846 +197.135714 9.041981 +198.142857 1.506997 +199.800003 0.215285 +200 0.053821 +200.449997 0.107643 +200.874996 0.215285 +201.374996 0.215285 +201.699997 0.107643 +202.275002 0.861141 +203.181081 1.991389 +203.800003 0.269107 +205.069231 1.399354 +206.199997 0.161464 +207.100006 0.861141 +208.044184 2.314316 +209.300003 1.668461 +210.100006 0.538213 +210.300003 0.645856 +211.358334 1.291712 +211.899994 0.161464 +214.800003 0.053821 +215 0.053821 +215.300003 0.053821 +215.5 0.107643 +216.100006 0.107643 +217 0.161464 +217.474998 0.215285 +218 0.053821 +218.349998 0.215285 +218.783335 0.322928 +219.120001 0.538213 +219.399994 0.107643 +219.800003 0.107643 +220 0.107643 +220.300003 0.053821 +221.177777 0.968784 +222 0.376749 +223.110005 1.076426 +223.800003 0.107643 +224.199997 0.107643 +224.849998 0.107643 +225.275002 0.215285 +225.899994 0.053821 +231.399994 0.053821 +233.100006 0.107643 +234 0.053821 +235.25 0.107643 +236.100006 0.107643 +236.600006 0.107643 +236.899999 0.161464 +237.300003 0.215285 +237.699997 0.053821 +238.100006 0.107643 +249.699997 0.053821 +250 0.053821 +252 0.053821 +252.800003 0.053821 +253.300003 0.053821 + +# SampleName = Brassicasterol +# InChI = InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = OILXMJHPFNGGTO-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.400000 +# NumPeaks = 336 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +39.099998 0.004753 +40.700001 0.019011 +41.033333 0.057032 +42.4 0.014258 +42.978572 0.066537 +43.599998 0.004753 +53.400002 0.009505 +53.799999 0.009505 +54.200001 0.014258 +55.127586 0.275652 +55.900002 0.019011 +57.058947 1.805998 +58 0.009505 +64.699997 0.004753 +65.099998 0.009505 +65.5 0.009505 +65.850002 0.019011 +66.099998 0.019011 +67.101665 0.570315 +69.084861 11.615418 +70.240001 0.071289 +71.113499 0.950525 +72.099998 0.004753 +72.400002 0.004753 +72.800003 0.004753 +73.300003 0.004753 +75.599998 0.004753 +76.300003 0.004753 +76.5 0.004753 +76.875001 0.038021 +77.224998 0.038021 +77.800001 0.014258 +78.97436 0.370705 +79.781818 0.104558 +81.08648 5.764935 +83.100176 5.403736 +85.070114 0.826957 +87 0.009505 +89.400002 0.004753 +89.800003 0.004753 +90.124998 0.019011 +90.400002 0.033268 +91.016981 0.503778 +91.875002 0.038021 +93.06378 1.81075 +95.035061 9.353168 +97.064045 2.960886 +97.900002 0.004753 +98.400002 0.004753 +98.800002 0.047526 +99.260001 0.047526 +101.599998 0.004753 +102.099998 0.004753 +102.400002 0.004753 +103.266665 0.028516 +103.599998 0.014258 +105.021183 1.929566 +107.031809 4.676584 +109.072665 10.327456 +111.062528 2.105413 +112.099998 0.004753 +112.300003 0.004753 +113.150002 0.019011 +114.599998 0.004753 +114.900002 0.009505 +115.199997 0.004753 +115.599998 0.009505 +116 0.019011 +116.199997 0.019011 +117.004762 0.19961 +119.085924 2.26225 +120.300003 0.104558 +121.102355 4.842926 +122.007407 0.128321 +123.063747 4.667079 +125.108553 2.889597 +126.049999 0.009505 +127.074999 0.019011 +127.950001 0.009505 +128.199997 0.004753 +128.399994 0.004753 +128.825001 0.057032 +130 0.057032 +131.139286 1.330735 +133.106616 4.310632 +135.089096 10.199135 +137.159174 2.072145 +137.899994 0.004753 +138.100006 0.004753 +139.054545 0.104558 +140.699997 0.004753 +141.100006 0.014258 +141.699997 0.004753 +142.199997 0.009505 +142.449997 0.028516 +143.058463 0.308921 +143.879996 0.095053 +145.087089 4.049237 +147.125062 13.464189 +149.10795 10.641129 +149.900003 0.057032 +151.152831 1.007557 +151.800003 0.004753 +152.100006 0.004753 +152.5 0.004753 +152.899997 0.023763 +153.199997 0.023763 +153.5 0.028516 +155.133336 0.028516 +155.5 0.009505 +155.75 0.009505 +156.100006 0.004753 +157.150411 0.575068 +159.102351 10.916782 +161.095694 17.884131 +163.138655 6.221187 +164.081818 0.052279 +165.152451 1.259446 +166.199997 0.014258 +166.899994 0.004753 +167.100006 0.009505 +167.849998 0.009505 +168.399994 0.009505 +168.699997 0.014258 +169.224998 0.019011 +169.5 0.009505 +170.300003 0.019011 +171.055139 0.508531 +171.699997 0.033268 +171.899994 0.023763 +173.141741 8.516705 +174.037502 0.076042 +175.114412 6.463571 +177.209275 3.279312 +178 0.009505 +178.300003 0.004753 +179.285943 1.183404 +180 0.004753 +180.399994 0.004753 +181 0.009505 +182.699997 0.004753 +182.924995 0.019011 +183.320001 0.047526 +183.699997 0.004753 +184 0.033268 +185.1625 2.053134 +187.152743 8.48819 +189.175897 7.414096 +191.122162 1.758472 +192 0.004753 +192.199997 0.004753 +192.575005 0.019011 +193.194476 0.860225 +194.699997 0.004753 +195 0.014258 +196.199997 0.004753 +196.399994 0.004753 +197.049999 0.038021 +197.5 0.028516 +197.800003 0.028516 +198.316667 0.114063 +199.180815 3.96369 +201.155731 11.444323 +203.183498 5.760183 +204 0.023763 +204.300003 0.009505 +205.228686 1.192909 +205.899994 0.004753 +206.199997 0.004753 +207.164487 0.508531 +208.199997 0.004753 +208.899994 0.009505 +209.5 0.009505 +211 0.033268 +211.199997 0.023763 +211.399994 0.028516 +212 0.052279 +213.180851 5.360962 +215.177611 10.826482 +216.469998 0.047526 +217.197464 3.374364 +219.229851 1.910556 +220.399999 0.014258 +221.194535 0.869731 +222 0.004753 +222.800003 0.014258 +223.199997 0.009505 +223.600006 0.009505 +224 0.004753 +224.600006 0.004753 +225.299998 0.095053 +225.800003 0.023763 +227.208574 4.4342 +228.191671 0.114063 +229.198348 4.605294 +229.899994 0.004753 +230.487499 0.038021 +231.219028 2.347797 +232.100006 0.009505 +232.5 0.009505 +233.252702 2.110166 +235.163638 0.052279 +235.600006 0.023763 +235.899994 0.004753 +237.25 0.009505 +237.600006 0.004753 +239.031249 0.152084 +239.488235 0.080795 +240.083338 0.057032 +241.286003 8.48819 +243.326634 1.891545 +244.150002 0.009505 +244.5 0.019011 +245.295968 2.357302 +246.5 0.004753 +247.306406 1.335488 +249 0.004753 +249.450005 0.019011 +250.899994 0.014258 +251.300003 0.004753 +251.600006 0.004753 +252.854998 0.095053 +253.174999 0.133074 +255.269827 11.026092 +256.225805 0.147331 +257.300378 2.514139 +258.200012 0.004753 +258.566671 0.028516 +259.331192 2.072145 +260.299988 0.004753 +261.330775 0.123568 +264.200012 0.004753 +265.150009 0.009505 +265.399994 0.004753 +265.600006 0.004753 +267.166667 0.057032 +267.600006 0.014258 +268 0.033268 +268.374996 0.038021 +269.273098 3.497933 +271.276096 5.208878 +273.382921 1.920061 +274.25 0.019011 +275.299998 0.028516 +275.625008 0.019011 +278.200012 0.004753 +278.899994 0.004753 +279.399994 0.009505 +279.600006 0.004753 +280.100006 0.009505 +281.33749 0.038021 +282.190012 0.047526 +282.456247 0.076042 +283.287391 4.372416 +284.399994 0.023763 +285.354479 2.651965 +286.324989 0.019011 +287.323081 0.247137 +287.899994 0.004753 +289.100006 0.009505 +289.5 0.004753 +290.600006 0.004753 +292.100006 0.004753 +293.299994 0.023763 +293.600006 0.004753 +294.399994 0.004753 +295.175003 0.076042 +295.699992 0.028516 +297.318933 17.019153 +299.330642 4.001711 +300.25 0.009505 +301.5 0.042774 +305.899994 0.004753 +306.899994 0.004753 +308 0.004753 +309.100006 0.019011 +309.600006 0.038021 +310.100006 0.028516 +311.326008 5.66513 +312.200012 0.014258 +312.399994 0.019011 +312.700012 0.014258 +313.413332 0.213868 +314.899994 0.004753 +315.299988 0.019011 +315.600006 0.004753 +319.799988 0.004753 +320.5 0.004753 +321.399994 0.004753 +321.700012 0.004753 +322.799988 0.004753 +323.200012 0.004753 +323.5 0.023763 +323.799988 0.009505 +324.100006 0.004753 +324.399994 0.019011 +325.371472 1.482819 +326.200012 0.014258 +327.200012 0.004753 +327.600006 0.028516 +331.100006 0.009505 +337.149999 0.028516 +337.899994 0.009505 +338.5 0.038021 +339.42065 0.437242 +340.200012 0.004753 +345.5 0.004753 +348 0.004753 +348.899994 0.004753 +349.299998 0.014258 +350.200012 0.004753 +350.700012 0.004753 +350.899994 0.004753 +351.100006 0.009505 +351.299988 0.004753 +352.200012 0.019011 +352.700012 0.014258 +353.322211 0.085547 +363.299988 0.009505 +363.799988 0.004753 +365 0.004753 +365.200012 0.009505 +365.799988 0.009505 +366.4175 0.190105 +366.899994 0.028516 +373.399994 0.004753 +376.200012 0.009505 +376.700012 0.009505 +378.75 0.019011 +379.17001 0.047526 +379.562504 0.076042 +380.100006 0.071289 +380.299988 0.099805 +381.408423 100 +382.600006 0.009505 +388.100006 0.004753 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.431000 +# NumPeaks = 329 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000001000010001001000100110100000000111001000000001010101011010110000100111000000000000000000000000000 +38.599998 0.017934 +38.85 0.035868 +39.15 0.035868 +40.15 0.035868 +40.400002 0.035868 +40.920001 0.17934 +41.225 0.286944 +41.950001 0.035868 +43.090419 2.994978 +50.75 0.035868 +51.15 0.035868 +51.5 0.017934 +51.900002 0.017934 +53 0.08967 +53.799999 0.08967 +54.099998 0.143472 +55.048393 10.043042 +57.108938 30.900287 +58.5 0.017934 +58.900002 0.017934 +59.700001 0.017934 +63.799999 0.017934 +64.099998 0.017934 +64.781818 0.197274 +65.199997 0.107604 +65.400002 0.08967 +67.086521 27.941176 +69.097235 58.375179 +71.111905 33.142037 +72.25 0.035868 +75.599998 0.017934 +77.135293 1.219512 +79.00597 18.023673 +81.082982 95.265423 +83.079413 42.162841 +85.087063 10.25825 +86.149998 0.035868 +87 0.017934 +88.199997 0.017934 +89 0.017934 +89.599998 0.125538 +91.049335 13.48637 +93.070399 42.288379 +95.043221 100 +97.123333 17.216643 +98 0.035868 +99.080953 0.376614 +101 0.035868 +102.099998 0.017934 +103.033333 0.322812 +105.027648 39.956958 +107.04481 53.389527 +109.091969 90.656385 +111.106923 9.325681 +112.400002 0.017934 +113.125 0.143472 +114 0.017934 +114.199997 0.017934 +115 0.071736 +115.400002 0.053802 +116.074999 0.071736 +117.107229 2.977044 +119.059939 40.961263 +121.089913 55.469871 +123.074692 32.030129 +124.099998 0.035868 +125.10885 2.026542 +126.5 0.017934 +126.850002 0.035868 +127.300003 0.08967 +127.5 0.017934 +127.900002 0.053802 +128.199997 0.08967 +128.833328 0.107604 +129.300003 0.08967 +129.5 0.053802 +129.739999 0.17934 +130.141669 0.215208 +131.120379 7.568149 +133.118432 37.94835 +135.110484 67.055237 +136.222222 0.161406 +137.111553 9.002869 +139.254547 0.197274 +140.600006 0.017934 +141 0.035868 +141.275002 0.071736 +142.150002 0.071736 +142.533335 0.107604 +143.152942 0.609756 +143.699997 0.053802 +143.979999 0.35868 +145.112622 16.481349 +147.134987 82.424677 +149.134868 43.615495 +150.100006 0.053802 +150.300003 0.053802 +151.16748 4.411765 +152.5 0.017934 +152.899994 0.017934 +153.100006 0.017934 +153.399994 0.071736 +153.899994 0.017934 +154.100006 0.017934 +154.300003 0.017934 +154.5 0.017934 +154.800003 0.053802 +155.174999 0.071736 +155.800003 0.017934 +156.100006 0.017934 +156.399994 0.035868 +157.399994 0.215208 +157.600006 0.107604 +159.116938 16.517217 +161.10989 69.996413 +163.162736 19.010043 +163.899994 0.035868 +165.144886 3.156385 +166.699997 0.017934 +167.449997 0.035868 +168 0.035868 +168.300003 0.017934 +169.050003 0.071736 +169.349998 0.071736 +169.899994 0.017934 +170.150002 0.035868 +170.5 0.053802 +171.225002 0.573888 +172.020001 0.17934 +173.157516 16.463415 +175.151168 32.245337 +177.225516 6.958393 +178.100006 0.017934 +178.300003 0.017934 +179.249573 2.098278 +180.399994 0.035868 +181 0.017934 +181.199997 0.017934 +182.5 0.017934 +183 0.053802 +183.299998 0.107604 +183.600006 0.017934 +183.899994 0.035868 +185.187301 1.129842 +186.07826 0.824964 +187.161905 18.830703 +188.028573 0.251076 +189.206192 23.170732 +189.899994 0.071736 +191.195999 4.483501 +191.899994 0.017934 +192.399994 0.017934 +193.317856 2.008608 +194.300003 0.017934 +194.899994 0.017934 +195.300003 0.035868 +196.600006 0.035868 +197.050003 0.107604 +197.374996 0.071736 +197.699997 0.017934 +198 0.035868 +198.575005 0.071736 +199.115385 1.398852 +199.699997 0.053802 +200.234786 0.412482 +201.192654 21.484935 +203.169664 10.16858 +205.180166 4.340029 +206.100006 0.017934 +207.232654 1.757532 +209.100006 0.017934 +210.100006 0.017934 +210.899994 0.053802 +211.3 0.08967 +211.699997 0.035868 +212 0.017934 +212.550003 0.035868 +213.194444 0.645624 +214.445235 0.753228 +215.205956 22.883788 +216.100006 0.053802 +216.362497 0.143472 +217.19108 7.639885 +218 0.035868 +219.220299 6.007891 +220.800003 0.17934 +221.225863 1.040172 +222.949997 0.035868 +224.050003 0.035868 +224.75 0.035868 +225.100006 0.053802 +225.300003 0.017934 +225.5 0.053802 +226.199997 0.035868 +227 0.071736 +227.316666 0.215208 +228 0.035868 +229.204589 9.379484 +229.899994 0.053802 +230.100006 0.053802 +231.219354 1.111908 +232 0.017934 +232.374996 0.071736 +233.189922 4.626973 +234.399994 0.035868 +235.283333 0.430416 +236.75 0.035868 +237.199997 0.017934 +237.5 0.017934 +238.199997 0.017934 +238.399994 0.017934 +238.950005 0.071736 +239.349998 0.071736 +239.800003 0.017934 +240.050003 0.035868 +241 0.143472 +241.312502 0.143472 +243.214579 7.873027 +244.5 0.071736 +245.298975 3.497131 +246.200002 0.053802 +246.600006 0.035868 +247.29359 2.797704 +248.949997 0.035868 +249.349998 0.071736 +250 0.035868 +252.75 0.035868 +253.349998 0.035868 +253.899994 0.017934 +254.5 0.017934 +254.75 0.107604 +255.24706 0.304878 +255.800003 0.071736 +256.200012 0.143472 +256.399994 0.161406 +257.312544 5.147059 +258.100006 0.035868 +259.274945 8.159971 +260.399994 0.017934 +260.600006 0.017934 +261.342858 1.757532 +263.200012 0.017934 +266.299988 0.035868 +266.5 0.017934 +266.799988 0.017934 +268.299988 0.017934 +268.799988 0.017934 +269.100006 0.017934 +269.349991 0.035868 +269.899994 0.053802 +270.399994 0.053802 +271.305263 0.681492 +272.100006 0.017934 +273.353253 6.061693 +274.299988 0.017934 +274.700012 0.017934 +275.416667 0.215208 +276.899994 0.017934 +277.399994 0.035868 +278.299988 0.017934 +281.399994 0.017934 +281.799988 0.017934 +283.050003 0.071736 +283.349991 0.035868 +284 0.053802 +284.399994 0.08967 +284.779993 0.17934 +285.316326 0.878766 +287.284375 2.295552 +288.100006 0.035868 +289.200012 0.017934 +290 0.035868 +290.899994 0.017934 +295.399994 0.017934 +295.600006 0.017934 +296.799988 0.017934 +297.25 0.035868 +297.899994 0.017934 +298.100006 0.035868 +298.399994 0.035868 +299.334668 1.34505 +300.100006 0.017934 +300.5 0.017934 +300.799988 0.08967 +301.343748 0.573888 +301.899994 0.017934 +303.799988 0.017934 +307.5 0.017934 +308.200012 0.017934 +309.5 0.017934 +309.899994 0.017934 +311.25 0.035868 +311.5 0.017934 +311.700012 0.017934 +311.899994 0.035868 +312.299988 0.053802 +312.600006 0.053802 +313.292592 2.42109 +314.25 0.035868 +315 0.035868 +315.550003 0.035868 +318.899994 0.017934 +323.100006 0.017934 +323.399994 0.017934 +324.799988 0.017934 +325.449997 0.071736 +325.799988 0.017934 +326.200012 0.035868 +326.399994 0.035868 +327.016668 0.107604 +327.355547 0.161406 +336 0.017934 +336.299988 0.017934 +336.5 0.017934 +337 0.017934 +337.600006 0.035868 +340.399994 0.053802 +341 0.08967 +341.600006 0.035868 +351.100006 0.035868 +351.5 0.08967 +351.899994 0.017934 +354.050003 0.071736 +354.525002 0.071736 +366.899994 0.017934 +367.75 0.035868 +369.443629 14.634146 +370.700012 0.017934 +376 0.107604 + +# SampleName = alpha-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1 +# InChIKey = VOXZDWNPVJITMN-AWDGRILASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 220 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +38.799999 0.001019 +39.200001 0.001019 +41.049999 0.002038 +41.35 0.002038 +43 0.001019 +52.799999 0.001019 +53 0.001019 +53.400002 0.001019 +55.068182 0.022418 +55.700001 0.002038 +56.549999 0.002038 +56.799999 0.002038 +57.299999 0.002038 +61.799999 0.001019 +64.300003 0.001019 +64.5 0.001019 +64.699997 0.003057 +65 0.008152 +65.5 0.001019 +67.094513 0.33423 +67.912501 0.008152 +69.071079 0.41575 +70.400002 0.002038 +71 0.004076 +74.900002 0.003057 +76.599998 0.002038 +76.866669 0.006114 +77.300001 0.009171 +78 0.002038 +78.199997 0.001019 +79.089285 0.028532 +79.599998 0.002038 +81.101953 0.521725 +82.930001 0.02038 +83.333336 0.012228 +84.800003 0.001019 +89.099998 0.001019 +89.300003 0.001019 +89.75 0.004076 +90.149998 0.004076 +90.925001 0.032608 +91.316669 0.012228 +92 0.006114 +92.599998 0.01019 +93.160527 0.077444 +95.05505 3.803905 +96.337502 0.008152 +97.172222 0.073368 +98.400002 0.001019 +99.199997 0.001019 +100.800003 0.001019 +101.099998 0.002038 +101.699997 0.001019 +102.099998 0.002038 +103.124998 0.004076 +103.400002 0.003057 +104.099998 0.003057 +105.06 0.101899 +107.019632 0.83048 +109.073362 5.615676 +111.071642 0.546181 +112.699997 0.001019 +113.699997 0.002038 +114.946667 0.015285 +116.099998 0.005095 +116.300003 0.001019 +117.016666 0.012228 +117.400002 0.003057 +117.649998 0.002038 +118 0.002038 +118.300003 0.001019 +118.900002 0.007133 +119.199997 0.01019 +121.045749 0.251692 +123.02638 0.591017 +123.900002 0.001019 +124.900002 0.001019 +125.300003 0.001019 +126.25 0.002038 +126.740001 0.005095 +127 0.008152 +127.900002 0.002038 +128.299998 0.003057 +128.812502 0.008152 +129.290002 0.01019 +131.159893 0.381104 +133.047363 24.961278 +135.044325 1.328768 +135.849998 0.006114 +137.100006 0.001019 +137.300003 0.002038 +138.699997 0.001019 +139.300003 0.001019 +139.75 0.004076 +141.040828 0.17221 +141.899994 0.002038 +142.971427 0.014266 +145.021889 4.348048 +147.090375 1.905519 +149.126154 0.066235 +150.100006 0.001019 +150.600006 0.001019 +150.899994 0.002038 +152 0.001019 +152.699997 0.001019 +153.300003 0.002038 +153.699997 0.001019 +153.899994 0.001019 +154.199997 0.001019 +154.833328 0.012228 +155.140002 0.01019 +159.059082 79.033178 +161.083226 0.631776 +161.800003 0.004076 +162 0.001019 +162.199997 0.001019 +162.600006 0.003057 +163.199997 0.003057 +164.600006 0.002038 +164.899994 0.001019 +165.100006 0.002038 +165.5 0.001019 +166.600006 0.001019 +167.100006 0.004076 +167.300003 0.005095 +167.699997 0.002038 +168.100006 0.003057 +168.300003 0.003057 +169.002325 0.087633 +169.800003 0.003057 +170.224998 0.004076 +170.810002 0.02038 +173.09547 2.654479 +174 0.003057 +174.300003 0.001019 +174.5 0.001019 +174.812502 0.008152 +175.116671 0.006114 +177.199997 0.002038 +178.899994 0.001019 +179.100006 0.002038 +179.600006 0.002038 +179.949997 0.002038 +180.800003 0.005095 +181.399994 0.006114 +181.899994 0.001019 +182.100006 0.002038 +182.949997 0.008152 +183.199997 0.003057 +184 0.005095 +185.095416 0.489117 +186.075005 0.004076 +186.399994 0.003057 +187.080488 0.083558 +188.699997 0.001019 +191.399994 0.001019 +192.100006 0.001019 +193 0.004076 +193.899994 0.004076 +194.600006 0.005095 +195.108339 0.012228 +195.699997 0.001019 +195.899994 0.003057 +196.550003 0.006114 +197.111765 0.017323 +197.399994 0.01019 +197.699997 0.008152 +197.972726 0.022418 +199.104671 1.396022 +200.199997 0.005095 +200.399994 0.006114 +201.100006 0.004076 +201.449997 0.004076 +202.199997 0.001019 +203 0.001019 +203.899994 0.001019 +204.699997 0.001019 +205.399994 0.001019 +207.899994 0.001019 +208.25 0.002038 +209.099998 0.011209 +209.800003 0.001019 +210.300003 0.001019 +210.946153 0.026494 +211.981249 0.016304 +212.341375 0.029551 +213.157067 0.389256 +214 0.002038 +214.550003 0.002038 +219 0.003057 +219.5 0.002038 +221 0.001019 +221.600006 0.001019 +221.899994 0.002038 +222.300003 0.004076 +223.074607 0.064197 +223.899994 0.001019 +224.783335 0.006114 +225.229999 0.01019 +225.973338 0.03057 +227.21852 0.110051 +228 0.001019 +236.300003 0.001019 +237.257692 0.052988 +238.100006 0.004076 +239 0.002038 +239.955553 0.018342 +240.428567 0.014266 +240.899994 0.001019 +245.349998 0.002038 +246 0.001019 +248.699997 0.001019 +248.949997 0.002038 +249.800003 0.002038 +251.299998 0.003057 +252.125004 0.004076 +252.739999 0.01019 +255.231214 100 +257.100006 0.001019 +258.100006 0.002038 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.200000 +# NumPeaks = 287 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39.099998 0.067568 +39.900002 0.067568 +40.299999 0.067568 +40.5 0.135135 +40.799999 0.067568 +41.15 0.27027 +41.799999 0.067568 +42.299999 0.067568 +42.5 0.27027 +43.1 3.310811 +43.700001 0.067568 +44.099998 0.067568 +44.799999 0.067568 +45 0.067568 +45.200001 0.067568 +45.700001 0.067568 +50.900002 0.067568 +51.099998 0.067568 +52.599998 0.067568 +53.099998 0.067568 +53.400002 0.067568 +53.599998 0.067568 +54 0.405405 +54.299999 0.27027 +55.058333 7.297297 +55.599998 0.202703 +56.099998 0.135135 +56.5 0.202703 +57.064706 1.148649 +58.099998 0.067568 +59 0.135135 +59.200001 0.067568 +64.549999 0.135135 +64.950001 0.27027 +65.199997 0.202703 +65.460001 0.337838 +66.099998 0.405405 +67.135751 26.081081 +69.155999 13.513514 +69.800003 0.067568 +70.252941 1.148649 +70.915001 1.351351 +71.400002 0.675676 +72 0.067568 +72.850002 0.135135 +74.900002 0.067568 +75.199997 0.067568 +75.800003 0.067568 +76.199997 0.135135 +77.051999 3.378378 +77.900002 0.608108 +79.033448 39.391892 +81.109515 68.175676 +82.01 0.675676 +83.150336 10.067568 +83.900002 0.202703 +84.099998 0.067568 +84.300003 0.135135 +84.699997 0.337838 +85.011765 1.148649 +85.333336 0.405405 +85.800003 0.135135 +86 0.067568 +87.099998 0.067568 +87.900002 0.067568 +88.400002 0.067568 +88.800003 0.067568 +89 0.067568 +89.400002 0.405405 +91.092495 30.608108 +93.099815 73.108108 +95.056174 82.635135 +97.108203 17.297297 +97.800003 0.067568 +98.049999 0.405405 +98.350002 0.405405 +98.850002 0.27027 +99.239999 0.675676 +100 0.067568 +101 0.067568 +102.25 0.135135 +102.833333 0.810811 +105.09752 59.932432 +107.041351 57.027027 +109.110632 67.364865 +109.840002 0.675676 +110.133331 0.405405 +110.900002 1.013514 +111.219356 2.094595 +112.850002 0.135135 +113.400002 0.067568 +114.199997 0.135135 +115.3125 1.081081 +115.699997 0.202703 +117.059459 10 +119.077481 35.405405 +121.127126 33.378378 +121.910528 1.283784 +123.07304 100 +124.124998 0.27027 +124.699997 0.135135 +125.199997 0.27027 +125.400002 0.202703 +126.099998 0.067568 +126.5 0.067568 +126.699997 0.067568 +127.300001 0.405405 +129.130252 8.040541 +130.229416 2.297297 +131.123794 21.013514 +133.147245 17.162162 +134.100006 0.472973 +134.300003 0.540541 +135.096638 16.081081 +135.800003 0.067568 +136.150002 0.27027 +137.127586 3.918919 +137.699997 0.067568 +137.949997 0.135135 +138.199997 0.067568 +138.600006 0.067568 +139 0.27027 +139.399994 0.067568 +139.800003 0.067568 +140.300003 0.067568 +140.866664 0.405405 +141.199997 0.405405 +141.525002 0.27027 +143.075 9.189189 +143.699997 0.743243 +145.100388 34.864865 +147.144179 25.540541 +148.016668 0.405405 +148.359998 0.675676 +149.17319 9.324324 +150.300003 0.135135 +151.020001 0.675676 +151.325001 0.27027 +151.75 0.135135 +152.100006 0.135135 +153 0.405405 +153.399994 0.337838 +154.150002 0.135135 +154.449997 0.135135 +155.223532 1.148649 +155.600006 0.540541 +156.064284 1.891892 +157.13718 10.540541 +159.10585 48.513514 +161.152051 26.351351 +161.849998 0.675676 +162.100006 0.337838 +163.173305 15.945946 +163.949997 0.27027 +164.5 0.27027 +165.374996 0.540541 +166.199997 0.202703 +166.399994 0.067568 +166.800003 0.135135 +167.25 0.27027 +167.700002 0.202703 +168.100001 0.202703 +168.5 0.067568 +168.800003 0.135135 +169.116666 0.810811 +171.075001 6.486486 +172.216671 1.621622 +173.171875 12.972973 +173.800003 0.067568 +174.100006 0.135135 +174.557146 0.472973 +175.318751 2.162162 +176.100006 0.067568 +176.5 0.27027 +177.011765 1.148649 +177.371425 0.945946 +177.849998 0.27027 +178.300003 0.135135 +178.600006 0.067568 +178.899994 0.135135 +179.399994 0.202703 +180 0.135135 +180.399994 0.067568 +181 0.27027 +181.199997 0.202703 +181.399994 0.202703 +182.800003 0.337838 +183.399994 0.878378 +185.123973 9.864865 +185.5 2.635135 +186.100006 0.675676 +187.14935 5.202703 +188 0.540541 +189.176812 4.662162 +189.800003 0.067568 +190.100006 0.202703 +191.199997 0.27027 +191.399994 0.202703 +191.899994 0.067568 +193.100006 0.067568 +193.650002 0.135135 +194.800003 0.067568 +195 0.202703 +195.199997 0.067568 +195.449997 0.135135 +195.800003 0.067568 +196.100006 0.067568 +196.550003 0.135135 +197.280002 0.675676 +197.766668 0.405405 +199.202173 18.648649 +200.244446 1.216216 +201.217145 2.364865 +202.175609 11.081081 +203.172417 3.918919 +204.800003 0.067568 +205 0.202703 +205.199997 0.135135 +205.699997 0.067568 +206 0.067568 +208 0.067568 +208.800003 0.067568 +210.300003 0.067568 +210.5 0.067568 +210.916662 0.405405 +211.355555 0.608108 +212 0.27027 +213.399994 2.297297 +214.199997 0.405405 +215.15484 12.567568 +215.857141 0.945946 +216.100006 0.675676 +217.071431 3.783784 +218.100006 0.135135 +218.399994 0.067568 +218.849998 0.135135 +219.300003 0.202703 +220.800003 0.067568 +222.050003 0.135135 +223 0.067568 +223.399994 0.067568 +224.899994 0.337838 +225.212498 0.540541 +226.100006 1.554054 +227.219997 2.702703 +228.020001 0.675676 +228.325001 0.540541 +229.2 1.689189 +230.107144 3.783784 +231 0.067568 +231.25 0.27027 +231.800003 0.067568 +232.100001 0.202703 +234.5 0.067568 +238.800003 0.27027 +239.199997 0.472973 +240.112505 0.540541 +240.416662 0.405405 +241.116669 0.810811 +241.600006 0.202703 +241.800003 0.135135 +242.269231 0.878378 +243.26 2.702703 +243.899994 0.608108 +244.300003 0.27027 +244.5 0.405405 +245.224692 5.472973 +246.199997 0.067568 +251.300003 0.067568 +252.300003 0.202703 +252.949997 0.27027 +253.199997 0.135135 +253.600006 0.202703 +254.199997 0.202703 +255.327485 23.108108 +256.200012 0.067568 +256.5 0.067568 +256.962498 0.540541 +258.202566 5.27027 +270.550003 0.27027 +271 0.135135 +271.200012 0.27027 +271.449997 0.27027 +271.849991 0.27027 +272.449997 0.540541 +273.217286 10.945946 +274 0.067568 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.300000 +# NumPeaks = 249 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +38.966666 0.119522 +39.299999 0.02988 +40 0.01992 +41.143976 1.653386 +42.357143 0.069721 +43.069444 0.717131 +44 0.00996 +44.200001 0.01992 +45.200001 0.00996 +46.950001 0.01992 +49.799999 0.00996 +50.299999 0.01992 +50.799999 0.039841 +51.114286 0.139442 +51.400002 0.02988 +51.900002 0.01992 +53.093056 0.717131 +53.799999 0.069721 +55.085766 8.187251 +56.099998 0.039841 +56.450001 0.01992 +57.115 0.199203 +57.700001 0.00996 +58.5 0.00996 +58.799999 0.00996 +59.450001 0.01992 +61.700001 0.00996 +62.799999 0.00996 +63.200001 0.01992 +63.700001 0.00996 +64 0.02988 +65.074313 2.171315 +67.119286 10.328685 +67.900002 0.02988 +69.169999 0.996016 +69.800003 0.00996 +70 0.01992 +70.699997 0.01992 +71.300003 0.01992 +71.5 0.00996 +73.199997 0.00996 +73.699997 0.00996 +74 0.00996 +74.199997 0.00996 +74.5 0.00996 +74.900002 0.069721 +75.25 0.059761 +75.75 0.219124 +77.048256 18.844622 +79.046004 31.653386 +81.117527 10.229084 +82.350002 0.01992 +82.900002 0.059761 +83.283335 0.059761 +84.699997 0.00996 +85.099998 0.02988 +85.5 0.00996 +86.400002 0.00996 +87.300003 0.00996 +87.699997 0.00996 +87.950001 0.01992 +91.069633 73.207171 +93.095842 8.864542 +95.062865 6.812749 +95.950001 0.01992 +96.199997 0.00996 +96.950001 0.039841 +97.300003 0.00996 +97.5 0.01992 +99.800003 0.00996 +103.090754 12.280876 +105.048725 100 +107.038206 20.099602 +107.800003 0.089641 +109.0625 0.318725 +110.900002 0.00996 +112.149998 0.01992 +112.400002 0.01992 +112.599998 0.00996 +112.800003 0.01992 +115.065704 22.768924 +116.133292 8.13745 +117.075766 6.822709 +119.059202 9.741036 +121.045509 3.326693 +122 0.039841 +123.062499 0.159363 +123.5 0.00996 +124.5 0.01992 +125.099998 0.039841 +127.070064 9.38247 +128.077149 11.593625 +129.07918 12.151394 +131.126111 36.314741 +133.093065 69.501992 +134.300003 0.039841 +134.984614 0.129482 +137.349998 0.01992 +138 0.00996 +141.110839 29.770916 +142.086022 1.85259 +144.054646 47.808765 +145.063756 7.52988 +147.112443 4.40239 +147.800003 0.01992 +148.199997 0.01992 +149.050003 0.318725 +150.100006 0.049801 +150.300003 0.049801 +151.211541 0.517928 +152.126726 4.472112 +153.103489 5.139442 +154.08 1.394422 +155.096032 2.50996 +157.144712 26.932271 +159.119015 45.886454 +159.899994 0.02988 +161.000001 0.119522 +162 0.01992 +162.199997 0.00996 +163.014816 0.268924 +163.462498 0.159363 +165.099842 12.659363 +166.11154 1.812749 +167.118606 2.998008 +169.086667 3.585657 +170.103555 2.241036 +171.119795 2.918327 +172.235 0.398406 +173.088543 0.956175 +174.600006 0.039841 +174.899994 0.01992 +177.15679 2.420319 +178.122365 3.11753 +179.142388 3.336653 +181.102864 9.043825 +182.144325 3.685259 +183.135088 3.406375 +184.380765 0.258964 +185.103398 2.051793 +186.100006 0.01992 +186.449997 0.01992 +187 0.039841 +187.199997 0.00996 +187.399994 0.01992 +187.600006 0.00996 +189.130509 1.175299 +191.150672 2.968127 +194.136648 8.914343 +195.170992 5.219124 +196.064152 1.055777 +197.123587 1.055777 +198.175 0.358566 +199.138096 0.209163 +200 0.00996 +200.362497 0.079681 +200.992654 2.440239 +202.106452 0.926295 +203.146622 1.474104 +204.600006 0.199203 +205.198864 1.752988 +207.114078 4.103586 +208.128443 3.326693 +209.134579 6.394422 +210 0.189243 +210.999999 0.59761 +211.899994 0.01992 +212.300003 0.01992 +212.699997 0.00996 +213.271428 0.069721 +214.399994 0.00996 +215.055556 0.179283 +216.189476 0.189243 +216.899994 0.109562 +217.354543 0.328685 +217.899994 0.109562 +218.199997 0.149402 +219.120001 1.045817 +220.164515 1.23506 +221.127879 3.286853 +222.123532 0.677291 +223.1 2.410359 +224.399994 0.069721 +225.100006 0.02988 +225.399994 0.01992 +225.600006 0.00996 +226.100006 0.00996 +226.899994 0.00996 +227.300003 0.01992 +227.600006 0.00996 +228 0.02988 +228.300003 0.00996 +228.800003 0.01992 +229.240002 0.049801 +229.699997 0.00996 +230.150002 0.01992 +230.399994 0.00996 +231.221427 0.139442 +231.800003 0.039841 +232.2 0.099602 +233.165218 0.458167 +234.108335 0.478088 +235.137159 1.822709 +236.168934 1.025896 +237.285999 0.498008 +238.239999 0.099602 +238.600006 0.00996 +241.100006 0.00996 +241.300003 0.00996 +242.5 0.00996 +243 0.00996 +243.25 0.01992 +244.199997 0.02988 +244.899994 0.039841 +245.100006 0.01992 +245.300003 0.039841 +245.949997 0.01992 +246.199997 0.01992 +246.399994 0.00996 +247.220003 0.199203 +248.287498 0.159363 +249.197436 0.776892 +250.233332 0.239044 +251.251853 0.268924 +252.100006 0.01992 +252.699997 0.00996 +257.600006 0.00996 +258.200012 0.00996 +259.100006 0.00996 +259.600006 0.00996 +260 0.00996 +260.449997 0.01992 +261 0.01992 +261.5 0.01992 +261.799988 0.02988 +262.200012 0.00996 +262.5 0.01992 +263.27334 0.298805 +264.200012 0.159363 +264.454164 0.239044 +274.899994 0.00996 +275.299988 0.00996 +276.100006 0.00996 +277.200012 0.02988 +277.600006 0.00996 +277.799988 0.00996 +278.100006 0.01992 +278.600006 0.059761 +279.327273 0.219124 + +# SampleName = beta-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1 +# InChIKey = VOXZDWNPVJITMN-LESVLKBLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.000000 +# NumPeaks = 210 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +31.5 0.010087 +38.200001 0.020173 +39 0.121041 +40.200001 0.070607 +41.084987 3.762356 +42.099998 0.03026 +43.125517 2.925156 +43.700001 0.020173 +44.5 0.010087 +49.799999 0.020173 +50.400002 0.03026 +50.900002 0.100867 +53.12096 2.309865 +55.091132 21.837805 +56.933334 0.06052 +57.299999 0.06052 +58.200001 0.010087 +58.5 0.010087 +58.799999 0.03026 +59.200001 0.040347 +61.599998 0.010087 +61.85 0.020173 +62.200001 0.010087 +62.5 0.020173 +62.900002 0.050434 +63.26 0.100867 +65.073097 7.948356 +67.13282 54.397821 +69.088484 3.328626 +70.049999 0.020173 +72.800003 0.010087 +73.224998 0.040347 +73.599998 0.010087 +74.599998 0.03026 +77.070177 26.245713 +79.061602 37.774864 +81.117293 19.598548 +82.400002 0.010087 +82.916668 0.06052 +83.400002 0.050434 +86 0.010087 +86.5 0.010087 +86.800003 0.03026 +87.199999 0.03026 +87.800003 0.010087 +88 0.010087 +91.063841 69.96167 +93.117408 5.214848 +94.118987 4.781118 +95.053664 10.187613 +99.149998 0.06052 +99.599998 0.020173 +99.900002 0.010087 +100.300003 0.020173 +100.800003 0.090781 +101.26 0.302602 +103.074628 17.651806 +105.062009 63.667541 +107.040452 29.473472 +108.099998 0.06052 +108.400002 0.080694 +109.1125 1.129716 +110 0.010087 +110.599998 0.020173 +111.099998 0.010087 +111.699997 0.020173 +112.139998 0.100867 +115.080007 85.767601 +116.138432 36.796449 +117.089978 4.629816 +119.049265 1.371797 +119.766668 0.06052 +120 0.090781 +121.114634 1.654226 +122 0.010087 +122.400002 0.010087 +122.850002 0.020173 +123.599998 0.010087 +123.900002 0.020173 +124.099998 0.010087 +124.400002 0.020173 +124.599998 0.03026 +125 0.080694 +127.081004 12.850514 +128.146155 7.605406 +129.088945 10.036312 +131.131185 37.391567 +133.103941 27.133347 +134.125004 0.040347 +135.100006 0.03026 +135.300003 0.03026 +136.300003 0.020173 +136.800003 0.010087 +137.800003 0.03026 +138 0.040347 +139.109755 2.067783 +141.130634 33.750252 +144.070819 100 +146.186666 0.151301 +147.11154 0.524511 +148.100006 0.020173 +148.899994 0.010087 +149.300003 0.010087 +149.699997 0.03026 +149.899994 0.020173 +150.100006 0.020173 +151.984313 0.514424 +153.06667 0.363123 +154.100006 0.070607 +154.389995 0.100867 +155.039773 0.887634 +157.137192 6.536211 +159.117894 16.572524 +160 0.03026 +160.449997 0.020173 +160.949997 0.06052 +161.300003 0.040347 +162.399994 0.010087 +163.199997 0.020173 +163.449997 0.020173 +163.949997 0.020173 +165.10488 0.827113 +166.21111 0.181561 +166.849998 0.141214 +167.100006 0.100867 +168.399994 0.121041 +169.145071 1.432318 +170.282351 0.342949 +171.075555 0.453904 +171.899994 0.03026 +172.100006 0.020173 +172.600006 0.020173 +173.100006 0.090781 +173.300003 0.03026 +174.899994 0.010087 +175.699997 0.020173 +176 0.010087 +176.199997 0.010087 +177.300003 0.010087 +177.699997 0.020173 +178.220001 0.100867 +178.899994 0.050434 +179.699997 0.03026 +179.899994 0.010087 +180.100006 0.020173 +180.699997 0.040347 +181.179999 0.100867 +181.5 0.050434 +182.100006 0.06052 +182.5 0.070607 +183.146666 0.302602 +183.5 0.050434 +184.114287 0.141214 +185 0.080694 +185.550003 0.020173 +188.600006 0.010087 +188.949997 0.020173 +189.349998 0.020173 +190.75 0.020173 +191.300003 0.020173 +192.200002 0.03026 +192.949997 0.020173 +193.600006 0.020173 +193.849998 0.020173 +194.25 0.040347 +194.5 0.020173 +194.800003 0.020173 +195.025002 0.080694 +196.300003 0.040347 +197.100003 0.090781 +197.5 0.050434 +197.699997 0.010087 +198.025002 0.040347 +198.399994 0.010087 +199.300003 0.010087 +199.800003 0.010087 +201.199997 0.010087 +202 0.010087 +202.849998 0.020173 +205 0.010087 +207.100006 0.010087 +207.399994 0.010087 +209 0.010087 +209.300003 0.010087 +210.399994 0.020173 +210.600006 0.010087 +210.899994 0.020173 +211.333333 0.06052 +211.849998 0.020173 +212.100006 0.010087 +213.600006 0.010087 +218.899994 0.010087 +221.199997 0.010087 +222.924995 0.040347 +223.800003 0.020173 +224.199997 0.03026 +224.699997 0.03026 +224.974998 0.040347 +225.800003 0.03026 +226.100006 0.121041 +227.300003 0.010087 +228.600006 0.010087 +238.800003 0.020173 +239.125004 0.040347 +239.399994 0.010087 +241.5 0.010087 +252.399994 0.040347 +252.800003 0.010087 +255 0.010087 +273.799988 0.010087 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 229 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +37.599998 0.034072 +39.049999 0.204429 +40.099998 0.034072 +41.1 2.248722 +41.700001 0.102215 +41.950001 0.068143 +43.247368 1.294719 +44.400002 0.034072 +44.700001 0.034072 +45.099998 0.068143 +50.5 0.034072 +50.799999 0.068143 +51.099998 0.034072 +51.299999 0.034072 +51.5 0.034072 +52 0.034072 +53 0.511073 +53.3 0.44293 +55.08566 18.057922 +56.539999 0.170358 +57 0.817717 +57.599998 0.068143 +58.75 0.068143 +59.25 0.136286 +60.200001 0.034072 +62 0.034072 +63.700001 0.034072 +64.400002 0.204429 +65.166664 1.022147 +67.130462 42.725724 +69.094048 8.586031 +70.099998 0.034072 +70.900002 0.034072 +71.199999 0.204429 +73.199997 0.034072 +73.5 0.068143 +73.800003 0.034072 +74.300003 0.034072 +74.599998 0.034072 +75.450001 0.136286 +77.058298 16.013629 +79.061017 60.306644 +81.107718 60.919932 +82.071427 0.238501 +83.130357 1.908007 +84.5 0.034072 +86.400002 0.034072 +86.649998 0.068143 +86.900002 0.068143 +87.300003 0.034072 +88.350002 0.068143 +88.75 0.136286 +91.065075 83.50937 +93.102414 53.62862 +95.077757 36.763203 +96.049999 0.136286 +96.400002 0.034072 +96.75 0.068143 +97.049999 0.340716 +97.5 0.034072 +101 0.034072 +101.549999 0.068143 +101.900002 0.034072 +103.065068 4.974446 +105.063544 100 +107.034223 14.037479 +107.825003 0.136286 +108.099998 0.238501 +109.130729 6.541738 +112.699997 0.068143 +113.099998 0.136286 +113.839999 0.340716 +115.036272 10.051107 +117.106632 26.712095 +119.082913 31.107325 +120.099998 0.170358 +121.101639 4.156729 +121.850002 0.068143 +123.229999 0.340716 +124.5 0.068143 +125.199999 0.102215 +125.649998 0.068143 +125.925001 0.136286 +126.400002 0.238501 +127 1.362862 +128.10432 20.511073 +129.105389 32.879046 +130.200667 10.221465 +131.150203 33.526405 +133.154484 9.88075 +134 0.102215 +134.300003 0.102215 +134.699997 0.170358 +135.089999 1.362862 +136.199997 0.034072 +138.050003 0.068143 +138.699997 0.238501 +138.963634 0.749574 +139.300003 0.374787 +139.674999 0.136286 +139.899994 0.068143 +141.172223 6.132879 +142.116829 13.969336 +143.087985 27.223169 +144.148849 7.393526 +145.111372 24.565588 +147.142857 7.632027 +148.100006 0.034072 +148.300003 0.068143 +148.699997 0.034072 +149.100006 0.170358 +149.600006 0.034072 +149.800003 0.034072 +150 0.034072 +150.600006 0.034072 +150.800003 0.068143 +151.25 0.136286 +151.5 0.034072 +152.127781 0.613288 +153.205882 1.158433 +154.023078 0.88586 +155.074856 5.962521 +156.105161 5.28109 +157.171714 17.103918 +159.132726 11.243612 +161.146379 2.350937 +162.800003 0.034072 +163.199997 0.136286 +163.899994 0.034072 +164.300003 0.034072 +164.899994 0.340716 +165.260001 0.681431 +166.200005 0.272572 +167.206452 1.056218 +168.00625 0.545145 +169.080108 6.337308 +171.063335 8.177172 +172.07059 1.158433 +173.148215 3.816014 +174.449997 0.136286 +175.21111 0.613288 +175.600006 0.034072 +175.899994 0.034072 +176.100006 0.034072 +176.399994 0.034072 +177.5 0.034072 +177.959998 0.170358 +178.899994 0.272572 +179.110005 0.340716 +180.066668 0.204429 +180.600006 0.068143 +181.131248 1.09029 +182.357141 0.477002 +183.231481 3.679727 +185.202798 8.517888 +186.018183 0.374787 +186.338462 0.44293 +187.245832 1.635434 +188.100006 0.034072 +189.349998 0.136286 +189.600006 0.034072 +190 0.102215 +191.899994 0.034072 +192.199997 0.068143 +192.5 0.034072 +192.699997 0.034072 +192.899994 0.068143 +193.199997 0.170358 +193.600006 0.034072 +194 0.068143 +194.199997 0.170358 +194.699997 0.170358 +195.100006 0.272572 +195.800003 0.238501 +196.299995 0.272572 +197.195239 2.86201 +198.220001 1.192504 +198.699997 0.44293 +199.229631 5.519591 +200.126315 1.294719 +201.049997 0.408859 +204.800003 0.034072 +205.5 0.034072 +205.899994 0.068143 +206.899994 0.034072 +207.300003 0.102215 +207.5 0.034072 +208 0.034072 +208.199997 0.068143 +208.5 0.034072 +208.699997 0.034072 +209.199997 0.102215 +209.399994 0.034072 +209.899994 0.034072 +211 0.44293 +211.299998 1.635434 +212.199997 0.238501 +213.208064 2.112436 +214.199997 0.034072 +214.399994 0.136286 +215.100006 0.034072 +218.899994 0.034072 +221 0.034072 +221.5 0.034072 +222.699997 0.068143 +222.899994 0.102215 +223.399994 0.068143 +224.016668 0.204429 +226.137501 10.902896 +227.31818 1.499148 +228.050003 0.068143 +237 0.034072 +237.199997 0.068143 +237.699997 0.034072 +238 0.034072 +238.600006 0.034072 +239.033335 0.204429 +239.5 0.034072 +240.22353 0.579216 +240.600006 0.136286 +241.100006 0.034072 +251.600006 0.034072 +252.100006 0.034072 +252.600006 0.034072 +253.100006 0.102215 +254.199997 0.102215 +254.699997 0.238501 +255.313334 2.044293 +256.100006 0.034072 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.25594399996271 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.100000 +# NumPeaks = 231 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +38.5 0.006168 +41.138462 0.160365 +41.599998 0.024672 +41.962501 0.049343 +43.0357 3.04077 +43.85 0.012336 +44.35 0.024672 +45.175 0.049343 +46.799999 0.006168 +51.099998 0.006168 +51.299999 0.006168 +52.5 0.012336 +52.971428 0.08635 +53.433334 0.037007 +53.799999 0.018504 +55.063107 1.270585 +55.599998 0.024672 +55.9 0.018504 +56.299999 0.006168 +57.155 0.123358 +57.700001 0.006168 +58.15 0.024672 +58.766668 0.037007 +59.400002 0.024672 +61 0.006168 +63 0.006168 +63.65 0.012336 +64.400002 0.012336 +64.900002 0.080183 +65.099998 0.074015 +67.115758 5.205699 +69.10946 1.825695 +71.099835 7.456979 +72.199997 0.018504 +72.450001 0.012336 +72.800003 0.006168 +73.099998 0.012336 +75.599998 0.006168 +75.800003 0.012336 +76 0.030839 +77.03 1.295257 +77.98125 0.098686 +79.031115 7.413804 +81.106354 17.862209 +83.213794 0.357738 +85.076842 1.171899 +86.400002 0.006168 +87.900002 0.006168 +88.099998 0.012336 +88.300003 0.006168 +88.599998 0.012336 +89.300003 0.018504 +89.537499 0.049343 +91.068506 6.149386 +93.097193 8.351323 +94.099998 0.104854 +95.054866 3.676062 +96.464286 0.08635 +97.076471 0.733979 +98.200001 0.123358 +98.783335 0.037007 +99.152939 0.104854 +100.149998 0.012336 +100.800003 0.012336 +101.300003 0.006168 +101.800003 0.018504 +102.28 0.123358 +103.061538 1.122556 +105.060562 17.578486 +107.048875 15.358046 +109.12356 2.356134 +111.049218 0.78949 +111.900002 0.012336 +112.699997 0.006168 +112.900002 0.012336 +113.300003 0.012336 +113.733332 0.037007 +115.086133 2.312959 +116.178766 0.900512 +117.09282 2.405477 +119.046835 0.974527 +121.072431 4.921976 +121.900002 0.012336 +122.599998 0.006168 +122.966667 0.037007 +124.422223 0.055511 +124.913335 0.185037 +125.277779 0.111022 +127.095801 2.349966 +128.126368 1.918214 +129.098941 3.497194 +131.128778 20.532906 +133.11019 100 +135.136364 0.271387 +136.100006 0.006168 +136.349998 0.012336 +136.600006 0.012336 +136.899994 0.012336 +137.300003 0.012336 +137.75 0.024672 +138.300003 0.006168 +139.268751 0.098686 +139.665 0.123358 +141.136215 15.481404 +142.047561 0.505767 +144.078586 15.438229 +145.065077 19.14513 +147.146646 3.861099 +148.240002 0.030839 +148.972728 0.135694 +150 0.006168 +150.449997 0.012336 +150.899994 0.049343 +151.199997 0.037007 +153.086797 2.522667 +155.14383 2.898908 +157.114703 80.293592 +159.104897 93.196817 +160.300002 0.080183 +161.157143 0.777154 +161.899994 0.012336 +162.349998 0.024672 +163 0.067847 +163.474998 0.024672 +163.899994 0.043175 +165.076242 5.218035 +167.115441 3.355332 +168.092456 0.326898 +169.056849 3.602048 +171.087911 8.264973 +172.122519 1.615987 +173.192216 4.12015 +174.133336 0.037007 +175.136365 0.20354 +176.150002 0.024672 +176.600006 0.018504 +177.31714 0.215876 +179.152767 9.584901 +181.11213 4.169494 +183.149947 11.731327 +185.119921 7.86406 +186.219231 0.32073 +187.053849 0.160365 +188.600006 0.006168 +188.899994 0.049343 +189.25 0.061679 +189.600006 0.012336 +189.849998 0.012336 +190.333333 0.037007 +191.045456 0.271387 +193.209962 1.609819 +194.105968 0.413249 +195.158929 2.072411 +197.171404 25.905138 +198.166237 10.047493 +199.1275 0.493431 +200.100006 0.049343 +201.13807 1.085549 +202.199997 0.012336 +202.5 0.012336 +203.5 0.012336 +204.199997 0.012336 +204.942858 0.08635 +205.666667 0.037007 +206.050003 0.024672 +206.879996 0.061679 +207.289474 0.23438 +208.130003 0.061679 +209.133962 3.268982 +210.275001 0.690804 +211.128006 8.104607 +213.196714 8.258805 +214.268751 0.098686 +214.5 0.049343 +215.07561 0.505767 +215.800003 0.006168 +216.300003 0.006168 +217.100006 0.012336 +217.699997 0.006168 +218 0.006168 +218.199997 0.006168 +218.899999 0.018504 +219.5 0.012336 +220 0.006168 +220.5 0.012336 +221.150005 0.049343 +222 0.012336 +222.25 0.012336 +223.076543 0.499599 +224.222449 0.604453 +225.205949 1.659162 +227.17 0.061679 +227.416662 0.037007 +227.899994 0.030839 +228.100006 0.061679 +229.149998 0.049343 +232.899994 0.006168 +233.100006 0.024672 +233.300003 0.012336 +234.75 0.049343 +235.25 0.049343 +235.800003 0.006168 +236.050003 0.024672 +236.5 0.024672 +237.211109 0.111022 +238.258976 0.481095 +239.399994 0.024672 +240 0.006168 +240.300003 0.006168 +240.5 0.006168 +241.125 0.049343 +242.2 0.123358 +242.800003 0.037007 +243.345832 0.148029 +249.150002 0.012336 +250.5 0.012336 +251.5 0.067847 +252.100006 0.030839 +253.235856 4.971319 +254.5 0.006168 +255.075 0.098686 +255.600006 0.012336 +255.800003 0.006168 +256.100006 0.012336 +256.299988 0.012336 +269.100006 0.006168 +269.299988 0.012336 +271.170531 0.58595 +271.899994 0.006168 +272.700012 0.006168 +280.200012 0.006168 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.400000 +# NumPeaks = 146 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +80.900002 0.024734 +81.699997 0.024734 +84.850002 0.098936 +85.300003 0.024734 +90.850002 0.098936 +91.099998 0.049468 +99.300003 0.024734 +104 0.024734 +104.800003 0.074202 +105.100001 0.148405 +106.400002 0.024734 +106.800003 0.074202 +107 0.049468 +107.300003 0.049468 +107.699997 0.049468 +111 0.024734 +112.850002 0.049468 +118.099998 0.024734 +118.800003 0.049468 +120.900002 0.049468 +121.199999 0.074202 +122.900002 0.074202 +123.300003 0.049468 +130.75 0.049468 +132.399994 0.024734 +133.199997 0.049468 +133.5 0.024734 +134.899994 0.024734 +135.300003 0.024734 +135.5 0.024734 +137.100006 0.024734 +137.300003 0.024734 +144.699997 0.049468 +145.399994 0.074202 +145.600006 0.049468 +146.399994 0.024734 +146.699997 0.024734 +147 0.074202 +147.399994 0.049468 +148.5 0.024734 +149.300003 0.024734 +156.800003 0.024734 +157.399994 0.024734 +158.5 0.024734 +159.075005 0.098936 +160.550003 0.049468 +160.899994 0.049468 +161.199997 0.049468 +162.899994 0.024734 +163.100006 0.024734 +163.600006 0.024734 +164.800003 0.049468 +169 0.024734 +169.199997 0.024734 +170.800003 0.024734 +171.300003 0.049468 +172.699997 0.024734 +173.275002 0.197873 +173.5 0.024734 +174.5 0.024734 +174.849998 0.049468 +175.199997 0.049468 +176.949997 0.049468 +177.300003 0.024734 +178.800003 0.024734 +181.199997 0.024734 +183.100006 0.024734 +183.300003 0.024734 +184.899994 0.074202 +185.300003 0.123671 +186.75 0.049468 +187.125004 0.098936 +187.600006 0.049468 +188 0.024734 +189 0.148405 +189.424995 0.098936 +190.399994 0.024734 +191 0.074202 +191.199997 0.074202 +194.949997 0.049468 +195.199997 0.024734 +195.449997 0.049468 +196.199997 0.024734 +196.449997 0.049468 +197.150002 0.098936 +197.700002 0.074202 +198.449997 0.049468 +199.199997 0.272075 +199.650002 0.049468 +201.255554 0.222607 +205.150002 0.049468 +209.199997 0.024734 +210.300003 0.049468 +210.899994 0.074202 +211.199997 0.123671 +211.449997 0.098936 +212.399994 0.024734 +212.775002 0.098936 +213.240002 0.247341 +214.349998 0.049468 +215.100003 0.123671 +215.399994 0.074202 +217.25 0.098936 +220.699997 0.024734 +221.199997 0.024734 +221.399994 0.024734 +227.199999 0.296809 +229.100006 0.024734 +229.600006 0.024734 +231.199997 0.049468 +232.800003 0.024734 +233.399994 0.049468 +235.300003 0.024734 +235.600006 0.024734 +236.75 0.049468 +237 0.024734 +245.399994 0.049468 +254.100006 0.024734 +255.186668 1.855058 +255.600006 0.717289 +256.700012 0.024734 +259.399994 0.024734 +262.899994 0.024734 +263.200012 0.024734 +269.899994 0.024734 +272.399994 0.024734 +272.600006 0.024734 +273.313955 2.127133 +275.600006 0.024734 +277 0.049468 +277.200012 0.074202 +277.5 0.074202 +286.299988 0.024734 +287.099999 0.321543 +287.600006 0.049468 +288.200012 0.049468 +288.399994 0.024734 +291.5 0.024734 +302.899994 0.024734 +303.349991 0.098936 +303.799998 0.074202 +304.100006 0.098936 +305.381102 100 +306.399994 0.074202 +307 0.024734 +307.799988 0.049468 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.25594399996271 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.100000 +# NumPeaks = 254 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +37.299999 0.008642 +38 0.017283 +38.400002 0.017283 +39.075 0.069132 +39.86 0.043208 +41.08893 2.34186 +43.077598 13.886969 +45.071429 0.483927 +46.5 0.008642 +46.900002 0.008642 +47.099998 0.017283 +50.099998 0.017283 +50.400002 0.008642 +51.124999 0.103699 +53.063133 1.875216 +55.077029 11.285862 +56.400002 0.034566 +57.023076 0.22468 +57.299999 0.086415 +58.299999 0.008642 +58.916667 0.155548 +59.400002 0.017283 +61.200001 0.008642 +61.700001 0.017283 +62.099998 0.008642 +62.35 0.034566 +63.142857 0.120982 +65.087915 4.433114 +67.116967 14.872105 +68.099998 0.069132 +68.300003 0.069132 +69.129032 1.607328 +71.106927 5.988593 +71.900002 0.025925 +72.199997 0.025925 +72.400002 0.025925 +73.099998 0.008642 +73.800001 0.025925 +74.699997 0.051849 +75.025 0.034566 +77.070483 33.287245 +79.049642 50.656758 +81.137972 18.069478 +82.300003 0.025925 +82.539999 0.086415 +83 0.27653 +84.300003 0.017283 +84.886666 0.259246 +86.5 0.008642 +86.800003 0.008642 +87.033333 0.051849 +87.699997 0.017283 +88.674997 0.172831 +91.075715 57.431732 +93.128616 5.496025 +94.078461 2.808503 +95.114047 2.583823 +96 0.034566 +96.400002 0.034566 +97.020513 0.33702 +97.699999 0.025925 +98.199997 0.008642 +98.400002 0.017283 +98.900002 0.008642 +99.149998 0.051849 +99.699997 0.008642 +99.900002 0.008642 +100.350002 0.034566 +103.075629 24.040788 +105.059713 100 +107.040072 28.983754 +108.099998 0.025925 +109 0.103699 +110.199997 0.017283 +110.5 0.069132 +110.800003 0.051849 +111.173333 0.129623 +111.900002 0.025925 +115.08923 57.449015 +116.121475 20.964397 +117.11524 6.463878 +119.040876 1.183892 +121.108219 2.523332 +122 0.017283 +122.950001 0.034566 +123.5 0.008642 +124 0.017283 +124.300003 0.034566 +124.800003 0.060491 +127.085843 27.834428 +128.096655 35.127895 +129.088926 18.41514 +131.127675 42.654684 +133.108327 48.781542 +134.058337 0.103699 +134.825001 0.069132 +135.374996 0.034566 +136.800003 0.008642 +137.199997 0.017283 +137.399994 0.008642 +137.899994 0.025925 +138.174999 0.069132 +139.064635 1.417214 +141.131346 32.613204 +144.075377 68.890425 +146.183332 0.622191 +147.117424 1.140684 +148.100006 0.017283 +148.399994 0.008642 +148.699997 0.008642 +149.050003 0.051849 +149.300003 0.017283 +149.849998 0.034566 +150.100006 0.025925 +152.133115 7.932942 +153.120736 11.501901 +155.104966 6.265123 +157.12817 47.977878 +159.118988 14.517802 +160.216665 0.051849 +161.030002 0.086415 +161.924995 0.034566 +162.399994 0.025925 +162.8375 0.069132 +165.113945 17.35223 +166.073912 1.987556 +167.153052 2.834428 +168.207299 2.367784 +169.082819 6.437954 +170.141131 3.361562 +171.108138 4.035603 +172.181187 0.872796 +173.099998 0.27653 +174.650002 0.034566 +174.974998 0.034566 +175.528573 0.060491 +177.18961 2.661597 +178.176523 7.803318 +179.168691 7.397166 +181.138899 18.52748 +182.198387 11.787072 +183.121167 8.736606 +184.107318 0.708607 +185.066667 1.140684 +186.100006 0.008642 +186.399994 0.017283 +186.899994 0.025925 +187.5 0.008642 +187.800003 0.008642 +188.150002 0.034566 +189.125863 0.50121 +190.140985 0.527134 +191.125531 0.812306 +192.266666 0.259246 +194.161018 2.039405 +195.131005 3.957829 +196.146738 1.590045 +197.176768 3.422053 +198.186364 1.140684 +199.199997 0.043208 +199.5 0.025925 +199.899994 0.008642 +200.100006 0.008642 +200.349998 0.017283 +201.100006 0.017283 +201.5 0.008642 +202.100006 0.025925 +202.349998 0.034566 +202.600006 0.017283 +203 0.069132 +203.600006 0.017283 +203.899994 0.008642 +204.100006 0.017283 +204.399994 0.008642 +205.349998 0.138265 +205.899994 0.017283 +206.199997 0.008642 +206.800003 0.086415 +207 0.11234 +207.261538 0.22468 +208.019047 0.362945 +209.20685 1.261666 +209.952378 0.181473 +211.178183 0.475285 +212.300003 0.051849 +212.800003 0.129623 +213.084616 0.33702 +213.899994 0.043208 +214.100006 0.051849 +214.399994 0.034566 +215.199997 0.138265 +216.699997 0.008642 +218.950001 0.069132 +219.449997 0.017283 +219.800003 0.008642 +220.600006 0.017283 +221 0.008642 +221.199997 0.034566 +221.5 0.017283 +221.800003 0.025925 +223.273809 0.362945 +224.160004 0.043208 +224.600006 0.025925 +225.200005 0.034566 +225.899994 0.060491 +226.899999 0.025925 +227.299998 0.051849 +227.899994 0.025925 +228.300003 0.025925 +228.699997 0.017283 +230.399994 0.017283 +233.199997 0.017283 +234.800003 0.008642 +235.5 0.008642 +236.349998 0.017283 +237.300003 0.043208 +237.600006 0.017283 +237.899994 0.025925 +238.399994 0.025925 +239 0.008642 +239.5 0.008642 +240 0.008642 +240.5 0.017283 +240.800003 0.008642 +241 0.008642 +241.349998 0.069132 +242.199997 0.077774 +242.464284 0.120982 +242.75 0.017283 +243.100006 0.008642 +243.349998 0.034566 +243.600006 0.008642 +244.800003 0.008642 +249.300003 0.008642 +250.100006 0.017283 +250.399994 0.008642 +250.800003 0.008642 +251 0.017283 +251.300003 0.008642 +251.550003 0.017283 +252.199997 0.025925 +252.5 0.025925 +253 0.008642 +253.300003 0.008642 +254.949997 0.017283 +255.199997 0.017283 +256.399994 0.008642 +268.399994 0.008642 +268.899994 0.008642 +269.100006 0.008642 +270.299988 0.008642 +270.700012 0.017283 +271.133341 0.051849 +271.700012 0.008642 + +# SampleName = 24-Ethylepicoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RFCGSYLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 228 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +39.599998 0.014736 +43.099998 0.014736 +57.5 0.014736 +63.900002 0.014736 +69 0.014736 +70 0.014736 +70.800003 0.014736 +71.400002 0.014736 +80.900002 0.029472 +81.199997 0.014736 +81.400002 0.014736 +82 0.014736 +82.950001 0.029472 +85 0.014736 +92 0.014736 +93.900002 0.014736 +94.800003 0.044209 +95.450001 0.029472 +96.900002 0.058945 +97.400002 0.044209 +106.400002 0.014736 +107.300003 0.029472 +107.950001 0.029472 +108.400002 0.014736 +108.649998 0.029472 +108.900002 0.029472 +109.099998 0.058945 +110.300003 0.014736 +110.799999 0.058945 +111.199997 0.044209 +111.400002 0.058945 +113 0.014736 +113.5 0.014736 +118.900002 0.014736 +120.900002 0.044209 +122.300003 0.014736 +122.699997 0.029472 +123 0.073681 +124.199997 0.029472 +124.5 0.014736 +124.800003 0.014736 +125 0.058945 +126.599998 0.014736 +134.300003 0.029472 +135.300003 0.132626 +136.199997 0.014736 +136.5 0.029472 +136.699997 0.029472 +137.066668 0.088417 +138.799998 0.044209 +139.100006 0.014736 +139.600006 0.029472 +147.199997 0.014736 +147.699997 0.014736 +148.349998 0.029472 +149.015386 0.191571 +150.300003 0.014736 +150.766668 0.088417 +151 0.088417 +151.216665 0.088417 +152.75 0.029472 +153 0.014736 +153.399994 0.014736 +155.399994 0.014736 +157.699997 0.029472 +160.600006 0.014736 +160.800003 0.029472 +161 0.014736 +161.399994 0.029472 +162.199997 0.014736 +162.600006 0.029472 +163 0.11789 +163.339999 0.147362 +165.300003 0.058945 +171.399994 0.014736 +174.5 0.014736 +174.800003 0.044209 +175.299998 0.044209 +175.899994 0.014736 +177.055553 0.265252 +177.399994 0.088417 +177.600006 0.029472 +178.300003 0.014736 +178.600006 0.014736 +179.300003 0.044209 +179.5 0.073681 +181.100006 0.014736 +188.300003 0.014736 +188.899994 0.058945 +189.100006 0.058945 +189.300003 0.044209 +189.5 0.014736 +191.166667 0.088417 +191.399994 0.044209 +193 0.073681 +203.200003 0.279988 +204.699997 0.029472 +205.300003 0.11789 +207.075005 0.058945 +207.600006 0.014736 +207.899994 0.014736 +209.100006 0.014736 +215 0.014736 +215.399994 0.029472 +215.699997 0.014736 +215.899994 0.014736 +216.199997 0.014736 +216.849998 0.058945 +217.242857 0.206307 +218 0.014736 +219.25 0.058945 +219.5 0.029472 +221.075005 0.058945 +221.5 0.088417 +223.5 0.014736 +229.800003 0.029472 +230.100006 0.014736 +230.699997 0.014736 +231.033335 0.088417 +231.333333 0.088417 +231.899994 0.014736 +233 0.029472 +233.300003 0.029472 +234.300003 0.014736 +234.75 0.058945 +235 0.088417 +235.212498 0.11789 +236 0.014736 +241.5 0.014736 +243.600006 0.014736 +244.600006 0.014736 +244.899994 0.058945 +245.125004 0.058945 +245.5 0.073681 +246 0.014736 +246.399994 0.014736 +246.899994 0.014736 +247.600006 0.029472 +249.050003 0.176835 +249.550003 0.088417 +254.800003 0.014736 +255.050003 0.029472 +255.600006 0.014736 +258.399994 0.014736 +259.100006 0.029472 +259.299988 0.058945 +259.5 0.058945 +261 0.029472 +261.449997 0.029472 +261.700012 0.014736 +262.899994 0.014736 +263.299988 0.014736 +263.600006 0.044209 +263.799988 0.014736 +267.899994 0.014736 +271 0.014736 +271.399994 0.014736 +271.600006 0.014736 +272.349991 0.029472 +273.399994 0.088417 +273.899994 0.014736 +275 0.029472 +275.50001 0.088417 +276.899994 0.014736 +277.5 0.029472 +279.399994 0.014736 +283.100006 0.014736 +286.299988 0.014736 +286.899994 0.014736 +287.300003 0.11789 +287.600006 0.044209 +288.600006 0.014736 +288.899994 0.029472 +289.257137 0.103154 +291.100006 0.014736 +291.799988 0.014736 +298.799988 0.014736 +299.100006 0.044209 +299.600006 0.014736 +300 0.014736 +300.299988 0.014736 +300.600006 0.014736 +300.899994 0.058945 +301.349998 0.11789 +302.100006 0.014736 +303.279999 0.147362 +303.700002 0.044209 +305.100006 0.014736 +307.299988 0.014736 +314.100006 0.014736 +315.100006 0.029472 +315.5 0.132626 +316.600006 0.014736 +316.899994 0.014736 +317.399994 0.058945 +317.899994 0.029472 +319 0.014736 +323.899994 0.014736 +325.5 0.014736 +327.700012 0.029472 +328.799988 0.014736 +329.100006 0.014736 +329.399994 0.029472 +331.399994 0.029472 +331.600006 0.014736 +333.200012 0.014736 +339.200012 0.014736 +339.5 0.014736 +343.200012 0.014736 +343.399994 0.014736 +349.200012 0.014736 +352.200012 0.014736 +356.5 0.014736 +357.449997 0.029472 +357.799988 0.014736 +363.200012 0.014736 +367.399994 0.014736 +376.399994 0.014736 +381.5 0.014736 +383.399994 0.014736 +384 0.014736 +384.399994 0.014736 +396.100006 0.014736 +397 0.014736 +397.5 0.029472 +397.799988 0.058945 +398.200012 0.11789 +399.427086 100 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.400000 +# NumPeaks = 265 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +41.200001 0.0407 +54.799999 0.0407 +55.099998 0.0407 +55.5 0.0407 +64.599998 0.0407 +66.400002 0.0407 +66.800003 0.0407 +67.400002 0.0814 +68.800003 0.0407 +70.599998 0.0407 +70.850002 0.0814 +71.099998 0.0814 +71.400002 0.0407 +72.599998 0.0407 +73.199997 0.0814 +77.199997 0.0407 +78.199997 0.0407 +78.950001 0.1628 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+257.799988 0.0407 +258.100006 0.0814 +258.899994 0.0407 +259.160004 0.2035 +259.5 0.0407 +259.700012 0.0407 +261.25 0.1628 +262.25 0.0814 +263.200012 0.0814 +269 0.0407 +269.200012 0.0407 +269.399994 0.0407 +272.100006 0.1221 +272.399994 0.0407 +272.600006 0.0407 +273.403072 5.291005 +274.100006 0.0407 +275.399994 0.0407 +275.899994 0.0407 +276.100006 0.0407 +276.449997 0.0814 +277.150009 0.1628 +277.399994 0.1221 +277.700012 0.0407 +287.110007 0.407 +289.899994 0.0407 +303.200012 0.0407 +303.600006 0.0407 +305.366383 100 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 218 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +38.599998 0.01523 +39.049999 0.06092 +39.9 0.04569 +41.109524 1.279318 +42.200001 0.04569 +42.400002 0.04569 +43.152857 1.066098 +44.099998 0.01523 +44.5 0.03046 +45 0.01523 +45.200001 0.01523 +50.900002 0.03046 +51.25 0.06092 +52.400002 0.03046 +53.120512 0.593969 +54.099998 0.03046 +55.084375 7.797746 +56.299999 0.04569 +56.900002 0.09138 +57.35 0.09138 +58.200001 0.01523 +58.400002 0.03046 +58.966666 0.09138 +62.099998 0.01523 +62.599998 0.01523 +63 0.06092 +63.700001 0.01523 +65.113793 1.325008 +65.742857 0.21322 +67.120588 14.498934 +67.900002 0.07615 +68.400002 0.09138 +69.105797 1.050868 +70 0.01523 +70.300003 0.03046 +70.5 0.01523 +72.300003 0.03046 +72.599998 0.07615 +72.900002 0.06092 +73.266668 0.09138 +74.25 0.03046 +74.699997 0.03046 +75 0.01523 +75.199997 0.07615 +75.5 0.04569 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15.108133 +133.096025 15.321352 +134.650002 0.03046 +135.100006 0.06092 +137.150002 0.03046 +137.399994 0.01523 +137.899994 0.01523 +138.100006 0.03046 +138.399994 0.06092 +139.057896 0.578739 +139.871425 0.21322 +141.117073 16.235151 +142.11154 0.791959 +144.078979 15.214743 +145.098988 12.046908 +147.068421 0.868108 +148.800003 0.01523 +149 0.01523 +149.849998 0.06092 +150.275002 0.06092 +153.131633 11.940299 +154.105217 5.254341 +155.076438 11.11788 +157.1159 100 +159.103991 12.975937 +160 0.06092 +160.349998 0.03046 +160.600006 0.03046 +160.849998 0.03046 +161.399994 0.04569 +162.199997 0.01523 +162.959998 0.1523 +163.199997 0.13707 +165.104348 21.717941 +166.145081 3.716113 +167.134354 8.955224 +169.067213 9.290283 +170.061151 6.350899 +171.086538 3.167834 +172.161112 0.27414 +173.130769 0.593969 +174.199997 0.01523 +174.899994 0.01523 +175.399994 0.06092 +177.19375 2.680475 +178.170102 10.493451 +179.156982 21.596101 +181.108079 24.885775 +182.18125 27.292111 +183.130039 27.88608 +184.185716 0.852878 +185.200901 1.690527 +186.100006 0.03046 +187 0.01523 +187.199997 0.01523 +187.600006 0.01523 +187.899994 0.03046 +188.100006 0.03046 +188.800003 0.07615 +189.135294 0.25891 +190.118181 0.670119 +191.129788 1.431617 +192.147619 0.319829 +193.156351 1.918977 +194.134328 4.081633 +195.144771 9.320743 +197.167802 22.799269 +198.158289 11.574779 +198.937496 0.12184 +199.266668 0.09138 +202.050003 0.06092 +202.5 0.01523 +203.259998 0.1523 +203.75 0.03046 +204.174999 0.06092 +204.987499 0.12184 +205.324999 0.24368 +205.800003 0.01523 +206.100006 0.04569 +207.199997 0.27414 +207.699997 0.13707 +209.148511 5.117271 +210.152033 1.873287 +211.12986 5.40664 +212.126089 0.700579 +215.699997 0.01523 +216.300003 0.01523 +217.699997 0.01523 +218.150002 0.03046 +218.399994 0.01523 +218.899994 0.06092 +219.5 0.01523 +220 0.03046 +220.199997 0.03046 +221.100006 0.1523 +221.412495 0.12184 +221.800003 0.01523 +222.066671 0.09138 +223.203448 1.766677 +224.654545 0.16753 +225.366664 0.365519 +232.800003 0.01523 +233.5 0.01523 +233.899994 0.03046 +234.449997 0.03046 +234.800003 0.03046 +235.125004 0.06092 +235.399994 0.03046 +235.600006 0.01523 +235.899994 0.01523 +236.100006 0.01523 +236.300003 0.03046 +237.25862 0.441669 +238.225001 0.609199 +249.5 0.01523 +250.300003 0.01523 +250.800003 0.01523 +251.050003 0.03046 +251.300003 0.04569 +251.899994 0.03046 +252.300003 0.03046 +253.300001 0.456899 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 199 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +31.9 0.002898 +38.400002 0.005795 +41 0.002898 +43.099998 0.002898 +43.299999 0.002898 +55.299999 0.005795 +56.900002 0.002898 +64.300003 0.002898 +65.199997 0.002898 +66 0.002898 +66.400002 0.002898 +66.599998 0.002898 +67.020835 0.069541 +68.950001 0.017385 +69.400002 0.005795 +71.300003 0.002898 +72.900002 0.002898 +77.099998 0.005795 +77.900002 0.005795 +79.034616 0.150672 +81.095492 2.442629 +81.975 0.01159 +82.400002 0.002898 +83.039999 0.014488 +83.350002 0.017385 +85 0.002898 +90.199997 0.002898 +90.800003 0.028975 +93.109268 1.187993 +95.0824 0.362193 +97.300003 0.002898 +98.850002 0.005795 +102.199997 0.002898 +102.800001 0.008693 +103.149998 0.005795 +103.699997 0.002898 +104.199997 0.005795 +104.5 0.002898 +105.013044 0.133287 +105.599998 0.008693 +105.800003 0.02318 +107.041154 1.506722 +108.300003 0.02318 +109.038824 0.492582 +110.5 0.002898 +110.900002 0.002898 +111.199997 0.002898 +114.099998 0.002898 +115.033333 0.017385 +116 0.002898 +116.5 0.005795 +116.699997 0.008693 +116.900002 0.005795 +117.300003 0.005795 +118.649998 0.005795 +119 0.01159 +119.400002 0.002898 +119.599998 0.002898 +119.800003 0.002898 +121.09625 0.927214 +125.599998 0.002898 +126.300003 0.002898 +127.099998 0.01159 +127.975 0.01159 +128.300003 0.005795 +128.849998 0.01159 +129.199997 0.008693 +129.399994 0.002898 +129.899994 0.002898 +130.199997 0.002898 +131.132353 0.098516 +131.600006 0.008693 +133.094147 1.187993 +134.5 0.002898 +134.899994 0.01159 +135.222226 0.026078 +138.5 0.002898 +139 0.005795 +140.5 0.005795 +140.800003 0.002898 +141.025002 0.01159 +141.399994 0.01159 +142.899994 0.008693 +143.275002 0.01159 +145.047408 1.173505 +146 0.005795 +147.122339 0.272369 +149 0.002898 +149.899994 0.002898 +150.899994 0.002898 +151.199997 0.002898 +151.800003 0.005795 +152.300003 0.002898 +152.800003 0.008693 +153.1625 0.02318 +153.600006 0.008693 +153.800003 0.014488 +154 0.01159 +154.199997 0.008693 +155.361537 0.113004 +157.120487 25.8258 +158.054544 0.159365 +159.113436 5.650209 +160.300003 0.008693 +160.5 0.008693 +161.07027 0.214418 +162.399994 0.002898 +163.25 0.005795 +164.866664 0.034771 +165.199997 0.040566 +166.199997 0.008693 +166.5 0.005795 +167.050003 0.040566 +167.316668 0.017385 +167.899994 0.005795 +168.100006 0.005795 +168.399994 0.005795 +169.115385 0.075336 +169.800003 0.017385 +171.07529 0.750464 +172.300003 0.008693 +172.5 0.017385 +173.158282 0.472299 +173.899994 0.002898 +174.699997 0.008693 +175 0.01159 +175.300003 0.008693 +176.800003 0.002898 +177.199997 0.002898 +178.100002 0.02318 +178.5 0.01159 +179.136606 0.324525 +180.199997 0.005795 +180.5 0.005795 +181.075002 0.069541 +183.115502 1.906583 +185.145259 0.67223 +186.100006 0.005795 +186.600006 0.002898 +187.079997 0.057951 +189 0.002898 +190.849998 0.005795 +191.150002 0.005795 +191.399994 0.005795 +191.800003 0.002898 +192.899994 0.020283 +193.180955 0.060848 +194 0.034771 +195.092003 0.072439 +197.167225 10.723806 +198.195295 0.985165 +198.962498 0.046361 +199.331575 0.055053 +201.800003 0.002898 +202.100006 0.002898 +203.199997 0.002898 +203.600006 0.002898 +203.899994 0.002898 +204.100006 0.002898 +204.899994 0.005795 +205.100006 0.002898 +205.300003 0.005795 +207.5 0.020283 +208 0.005795 +209.12347 0.283959 +210.314998 0.115902 +211.12334 1.700858 +212.286792 0.30714 +217.600006 0.005795 +218 0.002898 +219.300003 0.002898 +219.699997 0.002898 +220 0.002898 +220.199997 0.002898 +220.399994 0.008693 +220.983333 0.243394 +222.100006 0.002898 +222.300003 0.01159 +223.246874 0.092721 +223.699997 0.020283 +225.174251 0.967779 +225.899994 0.002898 +233.199997 0.002898 +234.5 0.008693 +235.223079 0.075336 +236.100006 0.002898 +236.399994 0.002898 +236.699997 0.002898 +237 0.005795 +237.300003 0.005795 +238.191891 0.214418 +243.399994 0.002898 +246.899994 0.002898 +248.899994 0.002898 +250.199997 0.002898 +253.250516 100 +254.471427 0.020283 +254.800003 0.008693 +255.100006 0.002898 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 192 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +38.700001 0.008363 +39.299999 0.008363 +41.299999 0.016727 +42.5 0.008363 +42.800001 0.02509 +43.15 0.033453 +43.5 0.008363 +53.099998 0.008363 +53.299999 0.008363 +53.900002 0.008363 +54.099998 0.008363 +54.799999 0.083633 +55.074999 0.167266 +56.799999 0.008363 +57 0.05018 +57.371429 0.058543 +58.799999 0.008363 +59.049999 0.016727 +59.5 0.008363 +62.900002 0.008363 +64.5 0.008363 +65.133331 0.05018 +66 0.041817 +67.112121 1.931923 +69.159999 0.627248 +70.099998 0.008363 +70.699997 0.008363 +70.900002 0.008363 +71.199997 0.008363 +73.300003 0.008363 +77.106558 0.510161 +79.017007 2.458811 +81.084156 17.62984 +82.149998 0.05018 +83.136 0.418165 +84.099998 0.008363 +85 0.008363 +88.400002 0.008363 +88.900002 0.02509 +89.149998 0.016727 +89.5 0.008363 +91.024359 1.957013 +93.08664 8.388392 +94 0.066906 +95.052747 4.566363 +96.900002 0.008363 +97.400002 0.016727 +99.300003 0.008363 +102.099998 0.02509 +103 0.167266 +103.649998 0.016727 +103.900002 0.016727 +105.079275 1.614117 +107.051939 13.799448 +109.128807 4.064565 +110.199997 0.016727 +113.599998 0.008363 +113.900002 0.008363 +114.199997 0.008363 +114.900002 0.058543 +115.300003 0.07527 +116.099998 0.033453 +117.119353 0.518525 +118.199997 0.033453 +119.195652 0.384712 +121.069512 5.486326 +122.149998 0.016727 +122.549999 0.016727 +123 0.016727 +123.300003 0.008363 +125.099998 0.016727 +126.300001 0.05018 +126.906251 0.133813 +128.029093 0.459982 +128.600006 0.058543 +129.119514 0.342895 +131.174509 1.706114 +133.108197 11.123191 +134 0.016727 +134.300003 0.008363 +134.742857 0.117086 +135 0.083633 +135.328572 0.117086 +136.899994 0.008363 +137.300003 0.008363 +138.699997 0.008363 +138.949997 0.033453 +139.199997 0.016727 +139.800003 0.016727 +140 0.008363 +141.062791 0.719244 +142.25 0.033453 +142.839998 0.12545 +145.059836 10.203228 +147.144445 2.107552 +148.600006 0.008363 +149.049995 0.033453 +149.5 0.008363 +149.699997 0.008363 +150.899994 0.016727 +151.300003 0.02509 +152.199997 0.058543 +153.09294 0.710881 +154.119356 0.259262 +157.112328 100 +159.11246 25.909509 +161.119046 1.053776 +161.899994 0.008363 +163.199997 0.008363 +164.199997 0.02509 +165.08009 1.84829 +166.177779 0.301079 +167.11799 1.580664 +169.117321 2.124279 +170.196299 0.451618 +171.064072 5.586686 +172 0.05018 +173.137909 2.55917 +175.139999 0.041817 +175.899994 0.016727 +176.822222 0.07527 +177.200002 0.12545 +179.126161 6.841181 +180.040002 0.083633 +181.093588 1.304675 +182.187786 4.38237 +183.109495 13.916534 +185.118944 5.385966 +185.899994 0.016727 +186.399994 0.016727 +187.100006 0.066906 +187.699997 0.008363 +188.800003 0.016727 +189.800003 0.008363 +190.100006 0.008363 +190.349998 0.033453 +190.924995 0.133813 +191.399994 0.033453 +191.899994 0.016727 +193.110556 1.505394 +194.119233 0.434892 +195.266664 0.752697 +197.172668 55.415238 +198.153957 17.437484 +199.800003 0.008363 +202.399994 0.008363 +202.899994 0.008363 +204.199997 0.008363 +204.5 0.008363 +204.699997 0.008363 +205.100003 0.041817 +205.600006 0.008363 +206.199997 0.066906 +207.05 0.401438 +207.724998 0.033453 +209.185802 2.70971 +211.119851 15.672828 +212.170217 3.060968 +212.899994 0.016727 +213.399994 0.016727 +216.199997 0.008363 +217.100006 0.008363 +217.699997 0.008363 +219 0.02509 +219.299995 0.033453 +219.600006 0.008363 +219.874996 0.033453 +221.048149 0.451618 +222.262501 0.066906 +223.24143 0.585431 +225.174576 4.934348 +226.199997 0.008363 +232.699997 0.008363 +233 0.016727 +233.300003 0.008363 +234.100006 0.008363 +234.887497 0.133813 +235.2875 0.133813 +235.899994 0.008363 +236.100006 0.02509 +236.424995 0.033453 +236.862497 0.066906 +237.300003 0.091996 +238.26281 2.023919 +238.899994 0.016727 +248.800003 0.008363 +249 0.008363 +249.25 0.016727 +249.5 0.016727 +249.899994 0.008363 +251.166325 0.819604 +253.264406 81.391653 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 142 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +55.599998 0.002625 +67.400002 0.002625 +76.900002 0.002625 +78.400002 0.002625 +79.400002 0.002625 +80.099998 0.005251 +80.400002 0.002625 +80.850002 0.015753 +81.300003 0.018378 +83 0.002625 +85 0.002625 +90.850002 0.005251 +91.099998 0.002625 +91.5 0.002625 +92.5 0.002625 +93.355558 0.023629 +94.800003 0.007876 +95.300003 0.007876 +95.599998 0.047259 +104.699997 0.002625 +106 0.002625 +106.800003 0.02888 +107.599998 0.007876 +108.5 0.002625 +109 0.015753 +117.300003 0.002625 +120.900002 0.023629 +121.800003 0.002625 +123.400002 0.002625 +128.949997 0.005251 +130.600006 0.002625 +131.399994 0.002625 +132 0.002625 +132.199997 0.002625 +133.300003 0.02888 +137.199997 0.002625 +141.5 0.002625 +143.100006 0.002625 +144 0.002625 +144.5 0.007876 +144.964284 0.036757 +145.199997 0.015753 +146 0.002625 +146.699997 0.007876 +146.962498 0.021004 +152.899994 0.002625 +153.100006 0.005251 +153.399994 0.002625 +154 0.002625 +154.600006 0.005251 +155.100006 0.010502 +155.5 0.013127 +155.881818 0.02888 +157.102064 3.308129 +159.063703 0.708885 +159.899994 0.005251 +160.600006 0.002625 +161 0.005251 +161.259998 0.013127 +164.949997 0.005251 +165.199997 0.005251 +167.100006 0.002625 +168.100006 0.002625 +169.199997 0.002625 +171.036362 0.057761 +172.722222 0.023629 +173.110005 0.026255 +173.399994 0.021004 +174.899994 0.002625 +175.100006 0.002625 +177.199997 0.002625 +178.399994 0.002625 +178.800003 0.002625 +179.300003 0.005251 +183.064004 0.065637 +184 0.002625 +184.199997 0.002625 +185.100006 0.023629 +185.399994 0.018378 +186.949997 0.005251 +190 0.005251 +191 0.002625 +193 0.002625 +193.300003 0.007876 +194.650002 0.005251 +195.300003 0.002625 +195.5 0.002625 +195.699997 0.002625 +195.899994 0.002625 +197.170142 1.107961 +198.179999 0.026255 +198.399994 0.013127 +198.600006 0.007876 +199.100006 0.010502 +199.349998 0.005251 +203.399994 0.002625 +206.399994 0.005251 +207.299998 0.007876 +209.016668 0.015753 +210 0.010502 +210.349998 0.005251 +210.912498 0.084016 +211.266666 0.094518 +211.974998 0.010502 +212.266668 0.015753 +212.5 0.013127 +217.100006 0.002625 +220.100006 0.002625 +220.399994 0.002625 +220.963634 0.057761 +221.214998 0.05251 +221.600006 0.015753 +222.100006 0.002625 +222.699997 0.005251 +223.100006 0.002625 +223.300003 0.002625 +223.5 0.005251 +223.871427 0.018378 +224.399994 0.002625 +225.203704 0.141777 +234.5 0.002625 +234.75 0.015753 +235 0.018378 +236 0.005251 +236.199997 0.005251 +237.100006 0.002625 +237.980002 0.026255 +238.300003 0.021004 +238.600006 0.002625 +238.800003 0.002625 +245.849998 0.005251 +246.300003 0.002625 +249.100006 0.002625 +249.5 0.002625 +250 0.002625 +250.199997 0.010502 +253.232293 100 +254.100006 0.094518 +254.455553 0.023629 +255.100006 0.005251 +255.300003 0.002625 +271.299988 0.002625 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 271 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +37.5 0.008085 +38.099998 0.008085 +38.984616 0.105101 +41.120354 3.654297 +42.200001 0.088932 +43.120606 2.66796 +44.099998 0.008085 +44.299999 0.008085 +44.5 0.008085 +44.799999 0.008085 +45.099998 0.024254 +45.400002 0.016169 +47.299999 0.008085 +49.599998 0.008085 +49.799999 0.008085 +50.049999 0.032339 +50.400002 0.016169 +51.2 0.129356 +52.099998 0.032339 +53.144444 1.455251 +55.069967 19.759075 +56.299999 0.040424 +57.142353 0.687202 +57.900002 0.008085 +58.75 0.016169 +59.124999 0.032339 +59.425001 0.032339 +60.799999 0.008085 +61 0.008085 +62.5 0.008085 +63.15 0.048508 +63.475 0.032339 +63.799999 0.024254 +65.088048 4.058533 +67.124807 29.331393 +69.11549 4.697227 +70.400002 0.032339 +70.952633 0.30722 +72 0.008085 +72.400002 0.008085 +73.099998 0.008085 +73.5 0.016169 +73.800003 0.024254 +74.099998 0.016169 +74.883335 0.048508 +77.070538 38.636915 +79.052216 66.052227 +81.126006 34.942194 +82.491667 0.097017 +83.162376 1.633115 +83.800003 0.032339 +84.599998 0.008085 +84.850002 0.016169 +85.099998 0.056593 +87.099998 0.024254 +87.549999 0.032339 +88.083332 0.097017 +88.559999 0.080847 +91.069262 100 +93.099306 34.934109 +95.081005 10.299943 +96 0.040424 +97.139215 0.412321 +98.400002 0.008085 +98.900002 0.008085 +99.5 0.008085 +99.900002 0.008085 +100.599998 0.016169 +100.800003 0.016169 +101.599998 0.080847 +103.105677 6.265664 +105.057482 73.70038 +107.069752 9.782521 +108 0.048508 +109.085611 1.123777 +109.950001 0.032339 +110.599998 0.016169 +110.900002 0.040424 +111.350002 0.032339 +112 0.016169 +113.099998 0.032339 +113.400002 0.032339 +115.087453 8.634489 +117.09788 15.255882 +119.085996 22.168324 +119.800003 0.088932 +120.176471 0.274881 +121.161224 0.792303 +121.900002 0.016169 +122.099998 0.016169 +123.01 0.161695 +123.300003 0.064678 +124.099998 0.016169 +124.300003 0.008085 +124.800003 0.016169 +125.099998 0.016169 +125.800003 0.024254 +128.110927 12.135177 +129.085266 16.460506 +130.123667 7.583475 +131.133739 10.639502 +132.160376 0.428491 +133.160046 3.581534 +135.12 0.485084 +136.600001 0.024254 +136.924995 0.032339 +137.349998 0.032339 +138.399994 0.008085 +138.800003 0.016169 +139.100003 0.040424 +141.142702 5.206565 +142.094268 7.898779 +143.0972 9.81486 +144.152459 2.95901 +145.093667 7.914949 +146.208696 0.371897 +147.131138 2.700299 +147.899994 0.016169 +148.349998 0.016169 +148.666667 0.048508 +149.225002 0.064678 +149.600006 0.016169 +150.399994 0.008085 +150.699997 0.008085 +151 0.016169 +151.300003 0.040424 +151.766668 0.048508 +152.012501 0.064678 +152.300003 0.040424 +152.516668 0.097017 +153.084374 0.517423 +155.064773 2.845824 +156.118644 2.384995 +157.133241 5.837174 +159.107844 1.649285 +160 0.040424 +160.199997 0.032339 +161.245651 0.743795 +162 0.008085 +162.600001 0.024254 +163.166667 0.048508 +163.399994 0.032339 +163.600006 0.008085 +164.300003 0.008085 +164.600006 0.032339 +164.800003 0.032339 +165.275002 0.064678 +165.899994 0.016169 +166.199997 0.032339 +166.399994 0.024254 +167.109089 0.355728 +168.077361 0.428491 +168.399994 0.15361 +169.087076 2.37691 +170.1 0.953998 +171.113935 1.972674 +173.175865 0.468914 +173.5 0.177864 +173.849998 0.016169 +174.399994 0.032339 +174.600006 0.016169 +175 0.016169 +175.399994 0.032339 +175.949997 0.032339 +176.800003 0.008085 +177.100006 0.008085 +178 0.024254 +178.300003 0.008085 +178.5 0.008085 +178.800003 0.008085 +179.150002 0.016169 +180.399994 0.024254 +181.100006 0.072763 +181.481817 0.088932 +181.869997 0.080847 +182.200002 0.161695 +183.166667 1.115692 +184.271427 0.339559 +185.126829 1.325895 +186.199997 0.048508 +186.960001 0.080847 +187.474998 0.032339 +187.977776 0.072763 +188.399994 0.072763 +188.800003 0.072763 +189.220408 0.396152 +189.800003 0.008085 +190.100001 0.024254 +191.050003 0.016169 +191.5 0.008085 +192.5 0.008085 +193 0.008085 +193.300003 0.008085 +193.800003 0.008085 +194 0.008085 +194.600006 0.008085 +194.800003 0.008085 +195 0.016169 +195.199997 0.008085 +195.399994 0.008085 +195.899994 0.024254 +196.150002 0.032339 +196.5 0.008085 +197.211537 0.420406 +198.257141 0.113186 +199.230769 0.945913 +199.956247 0.129356 +201.122225 0.218288 +202.110063 1.285472 +202.899994 0.016169 +207.399994 0.008085 +208.5 0.008085 +208.699997 0.008085 +209.100006 0.008085 +209.300003 0.016169 +209.5 0.008085 +210.050003 0.016169 +210.5 0.024254 +211.188572 0.282965 +211.800003 0.024254 +212.199997 0.016169 +212.899994 0.064678 +213.168422 0.15361 +213.699997 0.008085 +213.899994 0.024254 +214.287502 0.064678 +215.125 0.711456 +216.316668 0.048508 +217.25 0.016169 +223.199997 0.008085 +223.5 0.008085 +223.699997 0.008085 +224.100006 0.016169 +225.100006 0.129356 +225.947823 0.185949 +226.5 0.040424 +226.833333 0.048508 +227.374996 0.032339 +227.771428 0.056593 +228.100006 0.056593 +228.899994 0.056593 +229.100006 0.040424 +229.300003 0.064678 +230.100006 0.016169 +237.5 0.008085 +238.399994 0.008085 +239.133336 0.048508 +240.100006 0.016169 +240.600006 0.008085 +240.899994 0.008085 +241.399994 0.008085 +242 0.008085 +242.849998 0.016169 +243.100006 0.032339 +243.449997 0.016169 +243.699997 0.008085 +243.899994 0.008085 +244.100006 0.016169 +245.100006 0.008085 +246.300003 0.008085 +251.800003 0.008085 +253.600006 0.008085 +254.849998 0.016169 +255.199997 0.008085 +256.399994 0.008085 +256.600006 0.008085 +257.100006 0.016169 +258 0.008085 +258.600006 0.008085 +270.849991 0.016169 +271.25 0.016169 + +# SampleName = Stigmastanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = LGJMUZUPVCAVPU-BYKIICAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 332 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +40.5 0.07446 +40.700001 0.11169 +41.287499 0.297841 +41.900002 0.03723 +43.099998 0.11169 +45.105336 34.884587 +45.900002 0.11169 +46.599998 0.03723 +47.400002 0.03723 +51.299999 0.03723 +51.599998 0.03723 +53.400002 0.14892 +53.700001 0.03723 +53.900002 0.03723 +54.099998 0.07446 +55.116477 6.552494 +57.112832 25.241996 +58.5 0.14892 +59.046429 1.042442 +60.400002 0.03723 +62.599998 0.03723 +63.299999 0.03723 +65.199997 0.07446 +65.900002 0.03723 +66.5 0.260611 +66.967214 2.271035 +69.075676 11.020104 +69.900002 0.18615 +71.10829 7.185406 +72.099998 0.03723 +73.049999 0.07446 +73.300003 0.03723 +76.900002 0.22338 +77.599998 0.03723 +78.400002 0.14892 +78.850002 0.446761 +79.25 0.670141 +81.127307 29.448995 +81.800003 0.372301 +83.122642 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0.03723 +270 0.03723 +271.600006 0.03723 +271.799988 0.03723 +272.299988 0.03723 +273.459088 1.638124 +274.100006 0.03723 +274.399994 0.03723 +274.600006 0.03723 +275.415685 3.797468 +277.175011 0.14892 +277.575005 0.14892 +277.899994 0.03723 +282.899994 0.07446 +283.600006 0.03723 +285.299988 0.03723 +285.899994 0.03723 +286.299988 0.03723 +287.351512 2.457185 +288.399994 0.11169 +289.404215 6.180194 +291.100006 0.14892 +291.299988 0.22338 +291.560004 0.18615 +292 0.07446 +293.100006 0.03723 +293.5 0.07446 +298.299988 0.11169 +299.217858 8.339538 +300.100006 0.03723 +300.5 0.03723 +301.244443 2.680566 +302.600006 0.03723 +303.429548 3.276247 +304.799988 0.03723 +305 0.03723 +305.5 0.11169 +305.799988 0.03723 +306.100006 0.03723 +307.299988 0.03723 +311.299988 0.03723 +313.100006 0.11169 +314.650009 0.07446 +315.233334 1.563663 +316.399994 0.03723 +316.700012 0.07446 +317.396423 2.084885 +319 0.03723 +324.200012 0.03723 +324.799988 0.14892 +325.399994 0.03723 +327.399994 0.03723 +327.799988 0.03723 +328.600006 0.03723 +329.461116 1.340283 +331.366659 0.22338 +331.675011 0.14892 +331.899994 0.03723 +339.700012 0.07446 +341.75 0.07446 +342.550003 0.07446 +342.799988 0.07446 +343.458335 1.787044 +345.600006 0.07446 +355.25 0.07446 +355.899994 0.03723 +356.399994 0.03723 +357.299988 0.11169 +357.650002 0.14892 +363.299988 0.03723 +370.600006 0.03723 +371.100006 0.03723 +371.600006 0.07446 +381.299988 0.03723 +381.600006 0.03723 +383.899994 0.07446 +384.799988 0.07446 +396.700012 0.03723 +396.899994 0.03723 +397.5 0.03723 +397.799988 0.07446 +398.283325 0.22338 +399.49047 100 +400.899994 0.07446 + +# SampleName = alpha-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1 +# InChIKey = VOXZDWNPVJITMN-AWDGRILASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 225 +# 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0.003367 +221.100006 0.001684 +221.600006 0.003367 +222 0.001684 +222.300003 0.003367 +223.142857 0.047138 +223.5 0.015152 +224.300003 0.001684 +224.800003 0.006734 +225 0.005051 +225.199997 0.011785 +225.5 0.011785 +226.247618 0.070707 +227.221431 0.047138 +234.699997 0.001684 +236.899994 0.003367 +237.374996 0.006734 +237.799998 0.005051 +238.150002 0.003367 +238.699997 0.001684 +239 0.008418 +239.199997 0.006734 +239.575005 0.006734 +239.899994 0.011785 +240.28571 0.023569 +240.899994 0.001684 +241.399994 0.001684 +251.399994 0.001684 +252.25 0.003367 +253 0.006734 +253.600006 0.001684 +253.899994 0.003367 +254.275002 0.013468 +255.265934 0.306397 +294.100006 0.001684 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# 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+256.5 0.027889 +257.299988 0.009296 +258.241178 0.790183 +264.5 0.018593 +267.5 0.009296 +269.200012 0.009296 +270.200012 0.009296 +270.799988 0.018593 +271.399994 0.037185 +271.757141 0.130148 +273.321865 100 +274.399994 0.027889 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 178 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +55.25 0.00152 +66.800003 0.00076 +67.199999 0.002279 +67.599998 0.00152 +69.049999 0.003039 +69.300003 0.00152 +69.699997 0.00076 +75.900002 0.00076 +76.400002 0.00076 +77.099998 0.002279 +78.5 0.00076 +79.199997 0.002279 +79.800003 0.00152 +81.104968 0.12233 +83.112498 0.006079 +83.450001 0.003039 +89.599998 0.00076 +89.800003 0.00076 +90.537499 0.006079 +91.065 0.030393 +91.599998 0.00076 +92 0.00076 +92.5 0.00152 +93.129167 0.018236 +95.194935 0.060025 +96.049999 0.00152 +96.400002 0.00076 +97.04 0.015196 +102.5 0.00152 +102.800003 0.00076 +105.046667 0.227944 +106 0.00076 +107.060811 0.112453 +108 0.00152 +108.325003 0.003039 +109.035789 0.072182 +109.800003 0.00076 +110.099998 0.00076 +110.599998 0.002279 +111.099998 0.010637 +111.475 0.003039 +115.049999 0.00152 +115.800003 0.00076 +117.095294 0.064584 +117.800003 0.00152 +118.049999 0.004559 +119.059615 0.079021 +119.850002 0.00152 +120.199997 0.00076 +121.067441 0.065344 +122 0.00076 +122.199997 0.00076 +123.096722 0.046349 +124.699997 0.002279 +125.099998 0.00152 +125.300003 0.003039 +127.300003 0.00076 +127.800003 0.00076 +128.199997 0.00076 +128.399994 0.00076 +128.600006 0.00076 +129 0.005319 +129.300003 0.002279 +129.5 0.003039 +129.939999 0.003799 +131.15625 0.085099 +132 0.002279 +132.300003 0.003039 +133.101821 0.08358 +134.100006 0.00076 +134.300003 0.00076 +135.133334 0.08206 +136.150002 0.003039 +137.145001 0.060785 +139.199997 0.00076 +141.399994 0.00076 +141.800003 0.00152 +142.100006 0.003039 +142.349998 0.00152 +142.953843 0.019755 +143.300003 0.006838 +144.199997 0.006838 +145.095361 0.556944 +147.135863 0.440693 +149.172 0.151963 +150 0.002279 +151.168151 0.221866 +153.199997 0.00076 +155 0.00076 +155.899994 0.00076 +156.399994 0.00076 +157.107142 0.021275 +158.100006 0.005319 +159.115242 0.53339 +159.899994 0.005319 +161.135205 0.703589 +163.155075 0.104854 +165.150002 0.00152 +165.800003 0.00076 +166.699997 0.00076 +168.650002 0.00152 +169.100006 0.00076 +170 0.002279 +171.07879 0.100296 +173.175249 0.53415 +175.190076 0.199072 +176 0.00076 +177.179999 0.098776 +180.800003 0.00076 +181.100006 0.00152 +182.800003 0.00152 +183.100006 0.00152 +183.300003 0.00152 +183.899994 0.00076 +184.100006 0.00152 +184.300003 0.005319 +185.183613 0.361672 +185.924995 0.003039 +187.23412 0.129169 +187.800003 0.00076 +188.050003 0.003039 +189.201129 0.403462 +192.800003 0.00076 +195.199997 0.00076 +195.449997 0.00152 +195.699997 0.00076 +197 0.003799 +197.216665 0.004559 +197.600006 0.00076 +197.974998 0.003039 +199.179571 1.063741 +199.899994 0.003039 +201.197201 0.923175 +203 0.00076 +208.600006 0.00076 +208.800003 0.00076 +209.100006 0.00076 +209.699997 0.00076 +210.600006 0.00152 +211.100006 0.002279 +211.424995 0.003039 +212.399994 0.00076 +213.253449 0.264416 +214.166667 0.004559 +214.5 0.00152 +219.100006 0.00076 +219.600006 0.00076 +223.359998 0.007598 +223.699997 0.00076 +224.800003 0.003039 +225.316668 0.004559 +227.25035 0.217307 +228.100006 0.00076 +235.199997 0.00076 +236.800003 0.003039 +237 0.003039 +237.325001 0.003039 +239.100006 0.00152 +239.699997 0.00076 +240.186668 0.011397 +245.5 0.00076 +245.899994 0.00076 +247.199997 0.00076 +248.299998 0.002279 +249 0.002279 +249.300003 0.00076 +249.849998 0.004559 +250.199997 0.002279 +250.650002 0.00152 +251 0.00152 +251.399994 0.00152 +251.75 0.003039 +252.349998 0.009118 +255.304445 100 +256.534617 0.019755 +257.899994 0.00076 +279.600006 0.00076 +285.299988 0.00076 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 226 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.799999 0.046232 +39.200001 0.046232 +40.25 0.092464 +40.5 0.046232 +41.05 1.10957 +42.200001 0.092464 +42.5 0.138696 +43.011111 0.832178 +43.325 0.369857 +45.200001 0.046232 +50.900002 0.046232 +51.299999 0.092464 +51.799999 0.046232 +52.200001 0.046232 +52.5 0.046232 +53 0.092464 +53.200001 0.323625 +53.900002 0.092464 +55.094068 10.910772 +56.400002 0.046232 +56.799999 0.508553 +57.1 0.832178 +58.799999 0.046232 +59.099998 0.092464 +62.900002 0.046232 +63.200001 0.046232 +64.5 0.046232 +64.762501 0.369857 +65.400002 0.323625 +65.800003 0.184928 +67.141617 38.881184 +69.14056 13.222376 +70.099998 0.092464 +70.800003 0.046232 +71.119999 0.462321 +71.5 0.046232 +72.099998 0.046232 +73.099998 0.046232 +75.049999 0.092464 +75.5 0.046232 +75.699997 0.046232 +76.166665 0.277393 +77.029578 6.564956 +77.800003 0.508553 +79.050617 44.937587 +81.120268 86.222839 +83.13125 5.917707 +84 0.046232 +84.199997 0.046232 +84.5 0.046232 +84.699997 0.046232 +85 0.138696 +85.25 0.092464 +86.5 0.092464 +86.900002 0.092464 +87.699997 0.046232 +88.599998 0.046232 +89.687497 0.369857 +91.064391 53.490522 +93.117767 72.861766 +95.071646 73.046694 +96.199997 0.184928 +97.199997 0.785945 +101.5 0.046232 +102.049999 0.184928 +102.400002 0.138696 +103.088461 2.404068 +105.050485 100 +107.042903 43.643088 +107.800003 0.23116 +108.0125 0.369857 +109.110066 21.128063 +110 0.046232 +110.400002 0.092464 +110.699997 0.092464 +110.950001 0.092464 +111.224998 0.184928 +113.199997 0.046232 +113.599998 0.092464 +114.199997 0.138696 +115.145 2.773925 +117.104225 26.259824 +119.080687 39.01988 +121.134344 18.307906 +121.699997 0.138696 +121.900002 0.092464 +122.099998 0.046232 +122.400002 0.092464 +123.07 3.698567 +125.199997 0.046232 +126.099998 0.092464 +126.400002 0.092464 +126.724998 0.369857 +127.199999 1.202034 +128.087211 7.951919 +129.109049 20.434582 +131.157635 49.653259 +133.134686 25.05779 +135.123159 8.784096 +136.5 0.046232 +136.899994 0.092464 +137.399994 0.184928 +137.899994 0.046232 +138.5 0.092464 +139.22857 0.647249 +139.899994 0.184928 +143.099473 35.090153 +145.112563 64.031438 +147.156768 33.47203 +149.008928 2.588997 +149.75 0.092464 +150.949997 0.092464 +152.177782 0.416089 +153.04286 0.647249 +153.300003 0.277393 +153.800003 0.277393 +154.242857 0.647249 +155.162501 3.698567 +156.219046 1.941748 +157.152281 24.318077 +159.126027 60.74896 +161.157858 20.295885 +161.800003 0.23116 +162.399994 0.046232 +162.75 0.092464 +163.180005 0.462321 +163.550003 0.092464 +164.399994 0.046232 +165.118752 0.739713 +165.800003 0.184928 +166.360001 0.23116 +166.921424 0.647249 +167.199997 0.508553 +167.787502 0.369857 +169.117024 2.172908 +171.114804 29.357374 +172.300003 0.832178 +173.219961 24.086916 +174.316668 0.554785 +175.114894 4.345816 +177 0.138696 +177.199997 0.046232 +177.5 0.046232 +177.849998 0.092464 +178.199997 0.092464 +178.5 0.092464 +178.699997 0.092464 +179.264284 0.647249 +180.379999 0.462321 +181.199997 0.554785 +182.100006 0.462321 +182.300003 0.462321 +183.122916 6.65742 +185.137789 28.016644 +186.07778 1.664355 +187.194841 7.165973 +187.899994 0.046232 +188.199997 0.138696 +188.600006 0.23116 +189.152632 0.87841 +190.899994 0.046232 +192.300003 0.138696 +193.033335 0.277393 +193.800003 0.138696 +194.199997 0.23116 +195.100006 0.508553 +195.300003 0.462321 +196.045456 0.508553 +197.182926 3.791031 +199.190649 35.598706 +200.189192 3.421174 +201.399994 0.554785 +202.199997 0.046232 +203 0.046232 +204 0.046232 +204.199997 0.046232 +204.399994 0.046232 +204.800003 0.046232 +205.100006 0.046232 +206.5 0.046232 +206.949997 0.092464 +207.5 0.046232 +207.899994 0.138696 +208.199997 0.046232 +208.399994 0.092464 +208.800003 0.23116 +209.040002 0.462321 +209.300003 0.277393 +209.899994 0.046232 +210.199997 0.046232 +211.203774 4.900601 +212.224998 0.739713 +213.217333 13.869626 +214.100006 0.647249 +220.5 0.046232 +221 0.046232 +221.399994 0.046232 +222 0.046232 +222.399994 0.184928 +222.699997 0.138696 +223.300003 0.323625 +223.899997 0.23116 +224.300003 0.092464 +226.135442 14.609339 +227.190599 10.818308 +228.100006 0.046232 +229.199997 0.046232 +232.899994 0.046232 +236.899994 0.046232 +237.300003 0.092464 +237.699997 0.046232 +238.100006 0.046232 +238.300003 0.046232 +239.060001 0.462321 +240.412308 3.005086 +251.5 0.046232 +251.75 0.092464 +252.199997 0.046232 +252.600006 0.046232 +252.800003 0.046232 +253 0.184928 +253.199997 0.416089 +255.330084 43.643088 +256.150009 0.184928 +256.5 0.046232 +259.5 0.046232 + +# SampleName = Daidzein +# InChI = InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +# InChIKey = ZQSIJRDFPHDXIC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 334.8152000000084 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.400000 +# NumPeaks = 261 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +38.700001 0.000232 +38.900002 0.000232 +39.099998 0.000926 +39.450001 0.000926 +41 0.000463 +42.5 0.000232 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0.000232 +97 0.000232 +97.199997 0.000232 +98 0.000232 +100.199997 0.000232 +100.800003 0.000695 +101 0.000232 +101.199997 0.000463 +102.099998 0.000463 +102.699997 0.001389 +103.074999 0.000926 +103.400002 0.000463 +103.699997 0.000232 +105.121667 0.013892 +105.599998 0.001621 +105.957144 0.006483 +106.740001 0.002315 +107.400002 0.000463 +107.900002 0.000463 +108.099998 0.000463 +108.800003 0.001389 +109.141667 0.005557 +111.199997 0.000695 +111.400002 0.000695 +112.199997 0.000232 +112.800003 0.000232 +113.199997 0.000232 +115.217645 0.003936 +116.049999 0.000926 +116.400002 0.000232 +116.900002 0.002084 +119.015273 0.063672 +119.800003 0.001158 +120.128569 0.001621 +121.085567 0.022459 +121.699997 0.000232 +121.900002 0.000232 +122.199997 0.000232 +123 0.000463 +123.199997 0.000232 +125.800001 0.000695 +126.099998 0.000926 +126.400002 0.000926 +126.800003 0.001852 +127 0.00301 +128.15143 0.032415 +129.09079 0.035193 +130.300003 0.000695 +131.026261 0.022922 +133.056539 0.060199 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+257.799988 0.000463 +264.799988 0.000232 +278.5 0.000232 +279 0.000232 +282.299988 0.000232 + +# SampleName = alpha-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1 +# InChIKey = VOXZDWNPVJITMN-AWDGRILASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 227 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +38.400002 0.004462 +38.900002 0.035694 +39.5 0.004462 +39.75 0.017847 +40.495 0.089234 +41.078515 1.142194 +43.099117 2.021148 +43.900002 0.004462 +44.299999 0.004462 +45 0.008923 +45.299999 0.008923 +47.200001 0.008923 +49.700001 0.004462 +50 0.004462 +50.200001 0.008923 +50.5 0.004462 +50.875001 0.017847 +51.25 0.035694 +51.950001 0.02677 +52.200001 0.013385 +52.400002 0.031232 +53.092053 0.673716 +55.062509 11.805649 +56.375001 0.017847 +57.063635 0.098157 +57.299999 0.062464 +58.099998 0.004462 +58.871429 0.031232 +59.5 0.008923 +61.400002 0.004462 +61.9 0.013385 +62.200001 0.004462 +62.400002 0.004462 +62.900002 0.022308 +63.299999 0.02677 +65.036694 2.213001 +67.089109 50.635792 +69.081264 6.143756 +70.5 0.004462 +73.400002 0.004462 +73.800003 0.004462 +74.099998 0.004462 +74.649998 0.008923 +74.950001 0.017847 +75.300003 0.017847 +77.066089 6.433766 +79.021614 15.812252 +81.083965 22.036318 +83.07375 0.356936 +83.699997 0.008923 +85.5 0.008923 +86.900002 0.004462 +87.300003 0.017847 +87.699999 0.013385 +88.099998 0.017847 +88.400002 0.017847 +88.775002 0.107081 +91.043075 42.261188 +93.074268 6.554232 +95.057376 22.98666 +96.5 0.040155 +97.149998 0.035694 +98.300003 0.004462 +98.900002 0.004462 +99.099998 0.004462 +99.400002 0.004462 +99.800003 0.008923 +100.049999 0.008923 +100.300003 0.004462 +103.047718 6.844242 +105.017263 57.118637 +107.028079 21.228751 +109.082794 6.482845 +110.199997 0.013385 +110.400002 0.004462 +110.800003 0.004462 +111.400002 0.013385 +112 0.022308 +115.04155 35.11355 +116.093416 17.347075 +117.04858 4.399233 +119.031893 2.168384 +121.038212 3.292732 +122 0.031232 +123 0.080311 +123.325003 0.035694 +124 0.008923 +124.199997 0.004462 +124.450001 0.008923 +124.900002 0.017847 +125.199997 0.022308 +127.047774 8.619997 +129.057839 9.249097 +131.091578 53.714362 +133.065235 67.081604 +134.312502 0.035694 +135.171877 0.285549 +136 0.004462 +136.550003 0.008923 +136.800003 0.017847 +137.199997 0.017847 +137.600006 0.013385 +141.098056 55.079641 +144.030652 100 +145.023046 14.094499 +147.069296 3.167804 +148.100001 0.02677 +148.800003 0.008923 +149.266668 0.02677 +149.600006 0.004462 +150.199997 0.008923 +150.957145 0.062464 +152.099999 0.464016 +152.948781 0.365859 +155.054027 1.329586 +157.085867 7.071789 +159.08142 92.357114 +161.107777 0.401553 +161.949997 0.008923 +162.399994 0.008923 +162.600006 0.004462 +162.800003 0.008923 +163 0.008923 +163.199997 0.008923 +163.399994 0.004462 +163.800003 0.013385 +164.920001 0.356936 +166.176 0.223085 +167.068291 0.365859 +169.027798 3.78798 +171.114286 0.874492 +173.094117 1.213581 +174.300003 0.004462 +175 0.008923 +175.399994 0.008923 +176 0.004462 +176.199997 0.004462 +176.899997 0.022308 +178.300003 0.071387 +179.146551 0.258778 +180.133334 0.107081 +181.129413 0.151698 +182.363154 0.084772 +182.800003 0.116004 +183.167818 0.388168 +184.071641 0.597867 +185.061541 0.348012 +186.25 0.02677 +186.5 0.008923 +187.100002 0.035694 +187.699997 0.004462 +188.300003 0.004462 +188.600006 0.008923 +189 0.013385 +189.300003 0.004462 +189.5 0.004462 +189.899994 0.004462 +190.100006 0.004462 +190.800003 0.004462 +191.199997 0.013385 +191.800003 0.013385 +192.380002 0.044617 +192.800003 0.008923 +193.199997 0.013385 +194.066671 0.05354 +195.184849 0.147236 +196 0.071387 +196.43571 0.062464 +197.16667 0.160621 +198.050001 0.160621 +198.899994 0.102619 +199.200002 0.223085 +199.800003 0.013385 +200 0.017847 +200.325001 0.035694 +200.899994 0.004462 +201.100006 0.004462 +202.600006 0.004462 +202.899994 0.008923 +203.150002 0.008923 +203.5 0.004462 +205.199997 0.004462 +205.899994 0.004462 +206.899994 0.017847 +207.399994 0.004462 +207.800003 0.004462 +208.199997 0.004462 +208.800003 0.004462 +209.233332 0.02677 +209.699997 0.004462 +210 0.017847 +210.300003 0.008923 +210.899994 0.040155 +211.100006 0.040155 +211.360002 0.044617 +212.185714 0.187391 +212.919997 0.044617 +214.200002 0.013385 +220.5 0.004462 +221.100006 0.004462 +222.100006 0.004462 +222.650002 0.008923 +223.300003 0.008923 +223.699997 0.004462 +223.899994 0.004462 +224.349998 0.017847 +225.100006 0.017847 +225.366664 0.02677 +226.239999 0.089234 +226.849998 0.008923 +227.300003 0.013385 +227.600006 0.004462 +235.800003 0.004462 +237 0.008923 +238.150002 0.008923 +238.899994 0.017847 +239.5 0.008923 +239.949997 0.008923 +240.300003 0.008923 +241.300003 0.004462 +252.600006 0.004462 +253.399994 0.004462 +254 0.008923 +254.300003 0.008923 +254.5 0.013385 +255.016668 0.02677 +278.100006 0.004462 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 256 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +38.799999 0.016088 +40.400002 0.016088 +41 0.016088 +41.200001 0.016088 +42.049999 0.032175 +42.983334 0.579151 +43.799999 0.016088 +44.85 0.032175 +45.299999 0.016088 +52 0.016088 +53.049999 0.032175 +53.799999 0.016088 +54.400002 0.016088 +55.038095 0.337838 +55.400002 0.06435 +55.599998 0.016088 +55.799999 0.016088 +56.775 0.06435 +57 0.048263 +57.299999 0.080438 +57.599998 0.016088 +58.75 0.032175 +59 0.032175 +59.400002 0.016088 +65 0.032175 +65.300003 0.032175 +65.5 0.016088 +65.850002 0.032175 +67.079867 2.39704 +68.199997 0.016088 +68.995 0.643501 +69.800003 0.048263 +70 0.048263 +70.199997 0.112613 +71.093221 3.796654 +72.900002 0.016088 +74.400002 0.032175 +75.25 0.032175 +76.099998 0.016088 +76.400002 0.048263 +76.875002 0.2574 +77.800001 0.048263 +78.978704 3.474903 +81.08506 13.352638 +81.900002 0.016088 +82.300001 0.048263 +83.111111 0.579151 +83.900002 0.032175 +84.300003 0.080438 +85.023809 2.027027 +85.800003 0.032175 +86.699997 0.016088 +87.699997 0.016088 +89.300003 0.016088 +90 0.06435 +90.350002 0.096525 +91.003333 0.965251 +93.079246 10.23166 +95.066622 11.856499 +96 0.016088 +96.300003 0.016088 +97.236364 0.530888 +98.099998 0.096525 +98.400002 0.032175 +99.066667 0.289575 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0.016088 +148.5 0.06435 +149.099998 0.176963 +150.699997 0.080438 +151.066671 0.096525 +151.399994 0.06435 +151.699997 0.032175 +152.050003 0.06435 +153.165218 0.740026 +153.883329 0.096525 +154.300003 0.096525 +155.183332 0.965251 +157.072533 81.177606 +159.080301 86.727799 +161.056604 3.410553 +162 0.016088 +162.600006 0.032175 +163 0.1287 +163.284612 0.209138 +164.300003 0.032175 +164.5 0.1287 +165.016325 1.576577 +165.699997 0.016088 +165.899994 0.016088 +166.125004 0.06435 +167.158332 1.158301 +168.399994 0.032175 +169.036537 1.673102 +170.238888 0.289575 +170.996015 8.880309 +173.12891 6.788932 +174.150002 0.032175 +175.111269 1.142214 +176.5 0.048263 +177.199997 0.080438 +177.899994 0.1287 +178.199997 0.096525 +179.089166 3.861004 +180.150002 0.06435 +180.399994 0.080438 +180.800001 0.370013 +181.120004 0.482625 +183.08421 17.117117 +185.06612 8.832046 +185.800003 0.032175 +186.120001 0.160875 +186.800003 0.160875 +187.158332 0.3861 +188.699997 0.016088 +189 0.06435 +189.300003 0.080438 +190.5 0.048263 +191.100006 0.048263 +191.300003 0.032175 +192.150002 0.032175 +192.399994 0.032175 +193.154547 0.707851 +194.160004 0.160875 +195.15 1.544402 +197.118274 53.700129 +198.149456 7.38417 +199.303846 0.836551 +199.899994 0.080438 +201.086132 10.440798 +203.044444 0.144788 +203.399994 0.096525 +204.699997 0.016088 +204.899994 0.016088 +205.5 0.016088 +205.799998 0.048263 +206.399994 0.032175 +207.277776 0.289575 +207.800003 0.016088 +208.050003 0.032175 +209.101802 1.785714 +210.072727 0.884813 +211.06202 15.926641 +213.167588 18.613256 +213.955553 0.144788 +214.699997 0.06435 +214.955553 0.289575 +215.266665 0.19305 +215.849998 0.032175 +216.300003 0.016088 +217 0.016088 +217.300003 0.016088 +219.300003 0.016088 +219.600006 0.016088 +219.899999 0.048263 +220.199997 0.016088 +220.874996 0.06435 +221.100006 0.048263 +221.900002 0.06435 +222.199997 0.032175 +222.5 0.016088 +223.17778 0.289575 +225.100683 4.713642 +227.162278 6.354569 +228 0.112613 +228.263636 0.176963 +229 0.144788 +229.300003 0.096525 +233.100006 0.032175 +233.899994 0.016088 +234.5 0.016088 +234.93571 0.225225 +235.5 0.048263 +236.200002 0.048263 +236.75 0.06435 +237 0.032175 +237.25 0.032175 +237.600006 0.032175 +238.100006 0.418275 +239.055556 1.447876 +239.899994 0.032175 +240.300003 0.016088 +240.816663 0.19305 +241.283335 0.096525 +241.5 0.06435 +241.899994 0.032175 +242.5 0.048263 +242.889995 0.160875 +243.100006 0.209138 +243.378572 0.45045 +244.300003 0.016088 +246.100006 0.016088 +249.100006 0.016088 +249.399994 0.016088 +249.600006 0.016088 +251.086665 0.965251 +251.899994 0.096525 +253.215366 96.525097 +254.399994 0.032175 +255 0.048263 +255.25 0.032175 +255.650002 0.032175 +256.283335 0.19305 +269.200012 0.032175 +269.5 0.032175 +271.203736 26.705277 +272.5 0.016088 + +# SampleName = 5-beta-Androstane-3-alpha,17-beta-diol +# InChI = InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = CBMYJHIOYJEBSB-GCFMDFLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.300000 +# NumPeaks = 230 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111011000000100010101011010010101100111000000000000000000000000000 +38.200001 0.011207 +38.5 0.033621 +38.799999 0.089656 +39.099999 0.179312 +41.109832 8.663006 +43.151553 3.608652 +43.900002 0.011207 +44.200001 0.011207 +48.700001 0.022414 +50.450001 0.044828 +51.071428 0.156898 +51.700001 0.056035 +53.108333 3.631066 +55.084864 52.717696 +56.200001 0.089656 +57.156 0.280175 +58.099998 0.011207 +58.5 0.011207 +61.299999 0.011207 +62.299999 0.011207 +63.050001 0.089656 +63.5 0.022414 +65.137027 7.990586 +67.130617 100 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+188.699997 0.022414 +189.150002 0.022414 +189.399994 0.044828 +189.699997 0.011207 +190 0.011207 +195.5 0.011207 +196.100006 0.011207 +196.949997 0.022414 +197.699997 0.011207 +198 0.011207 +198.199997 0.011207 +198.449997 0.044828 +198.800003 0.022414 +199 0.011207 +199.300003 0.011207 +200.139288 0.313796 +201.229999 0.11207 +201.975999 0.280175 +202.699997 0.011207 +203.100006 0.022414 +209.300003 0.011207 +210.800003 0.011207 +212.5 0.022414 +213.100006 0.134484 +214.100006 0.011207 +214.300003 0.022414 +214.950001 0.044828 +215.300003 0.022414 +215.5 0.022414 +215.800003 0.078449 +224.100006 0.022414 +224.800003 0.033621 +225 0.022414 +226.137931 1.300011 +227.213113 0.683627 +228.105798 0.773283 +229.25 0.044828 +231.300003 0.011207 +231.5 0.011207 +236.949997 0.044828 +237.199997 0.011207 +238.100006 0.022414 +239.266663 0.134484 +240 0.011207 +240.300003 0.033621 +240.699997 0.033621 +241.100006 0.022414 +241.300003 0.022414 +241.699997 0.011207 +242.199997 0.044828 +242.399994 0.022414 +242.699997 0.011207 +254.699997 0.022414 +255.200003 0.078449 +255.550003 0.022414 +256.299988 0.011207 +281.600006 0.056035 +285.700012 0.011207 +291.600006 0.011207 + +# SampleName = Testosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = MUMGGOZAMZWBJJ-YDJBNQETSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 83.79386400002886 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.300000 +# NumPeaks = 233 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +67.049999 0.001085 +71.800003 0.000543 +72.599998 0.000543 +73.049999 0.002171 +73.5 0.000543 +76.900002 0.000543 +78.400002 0.000543 +79 0.000543 +80.699997 0.000543 +80.900002 0.000543 +81.25 0.002171 +81.950001 0.001085 +82.300003 0.000543 +82.5 0.001628 +82.800003 0.002171 +83 0.005427 +85.099998 0.000543 +89 0.000543 +93.099998 0.001085 +94.800001 0.004884 +95.116665 0.003256 +95.936365 0.00597 +97.01722 0.343542 +105.800003 0.001085 +106.916668 0.003256 +107.699997 0.003256 +107.900002 0.001628 +109.067876 0.20949 +109.699997 0.000543 +110.5 0.000543 +110.800003 0.001085 +111.199997 0.000543 +117.400002 0.000543 +118.400002 0.000543 +119.099998 0.001628 +120.945001 0.010854 +121.800001 0.001628 +122.099998 0.000543 +122.964705 0.027679 +123.699997 0.000543 +124.900002 0.000543 +125.400002 0.000543 +127.199997 0.000543 +128.600006 0.000543 +130.650002 0.001085 +131.133333 0.009769 +132 0.000543 +132.5 0.000543 +132.800003 0.001628 +133 0.001628 +133.199997 0.001628 +133.550003 0.001085 +134.300003 0.001085 +135.038891 0.009769 +136.5 0.000543 +137.100006 0.001628 +137.300003 0.001628 +138.5 0.001085 +138.699997 0.000543 +139 0.000543 +141.399994 0.000543 +142.775002 0.006513 +143.300003 0.002714 +144.300003 0.000543 +144.600006 0.002714 +144.899994 0.009769 +146 0.000543 +146.699997 0.002171 +147.075003 0.008684 +147.5 0.000543 +147.800003 0.000543 +148.5 0.001085 +148.699997 0.002171 +149.12353 0.009226 +150.600006 0.000543 +150.899994 0.001085 +151.300003 0.001628 +154.600006 0.000543 +154.800003 0.001085 +155 0.001085 +155.300003 0.002714 +156.399994 0.001085 +156.987499 0.013025 +157.462498 0.004342 +158.100006 0.000543 +159.260715 0.015196 +160 0.001085 +161.058621 0.015739 +161.600006 0.001628 +162 0.000543 +163.155553 0.009769 +165 0.000543 +165.349998 0.001085 +168.650002 0.001085 +168.899994 0.000543 +169.300003 0.002171 +169.899994 0.000543 +170.200002 0.001628 +171.06364 0.01194 +172.300003 0.001085 +173.100006 0.007055 +173.449997 0.004342 +174.100006 0.000543 +175.111267 0.038533 +177.10909 0.02388 +177.5 0.002714 +177.699997 0.000543 +178.899994 0.000543 +179.3 0.002714 +180.699997 0.000543 +180.899994 0.000543 +181.5 0.000543 +183.066671 0.006513 +184.900001 0.009769 +187.124658 0.039619 +187.800003 0.000543 +188.300003 0.000543 +189.196772 0.067297 +190.699997 0.001628 +191.075005 0.002171 +191.462498 0.004342 +191.699997 0.000543 +193 0.001628 +193.199997 0.001628 +195.300003 0.001085 +195.5 0.000543 +196.399994 0.001085 +197.064286 0.022794 +197.5 0.006513 +198.300003 0.000543 +199.150004 0.019538 +200.199997 0.000543 +200.5 0.001628 +201.104346 0.024965 +203 0.003256 +203.300003 0.003256 +204.724998 0.002171 +205.25 0.003256 +205.5 0.001085 +206.699997 0.000543 +207.100006 0.001085 +207.349998 0.002171 +208.699997 0.001085 +209.100006 0.000543 +209.300003 0.000543 +210.399994 0.000543 +211.275002 0.008684 +212 0.000543 +213.167857 0.060785 +214.399994 0.001085 +215.06154 0.014111 +216.199997 0.000543 +216.399994 0.001085 +217.061115 0.009769 +217.899994 0.001085 +218.199997 0.001085 +219.199997 0.007055 +224.100006 0.000543 +224.300003 0.000543 +225.219051 0.011397 +225.5 0.004342 +225.899994 0.000543 +227.343332 0.016282 +227.899994 0.000543 +228.199997 0.001085 +229.192106 0.020623 +230.300003 0.001628 +231 0.003799 +231.362497 0.004342 +231.800003 0.000543 +232.75 0.001085 +233.100006 0.002171 +233.399994 0.000543 +237.199997 0.001085 +237.949997 0.001085 +238.199997 0.000543 +239.25 0.001085 +239.5 0.000543 +241.600006 0.000543 +242.300003 0.001085 +243.300002 0.015196 +244.100006 0.000543 +244.300003 0.001085 +244.699997 0.001085 +245 0.004884 +245.339998 0.010854 +246.399994 0.000543 +246.699997 0.000543 +247 0.001085 +247.5 0.000543 +250.899994 0.000543 +251.300003 0.000543 +251.5 0.000543 +251.699997 0.000543 +252.125004 0.002171 +253.24672 0.529695 +254.5 0.000543 +255.5 0.000543 +255.899994 0.000543 +256.100006 0.000543 +256.399994 0.000543 +257.124076 0.029307 +257.899994 0.000543 +259 0.000543 +259.399994 0.001085 +260.200012 0.000543 +260.399994 0.000543 +261.066671 0.006513 +262.299988 0.000543 +267.700012 0.000543 +269.100006 0.001628 +269.299988 0.001628 +269.600006 0.001085 +270 0.001085 +270.299988 0.001628 +271.259459 0.843387 +273.799988 0.001628 +274 0.001085 +274.200012 0.000543 +274.399994 0.000543 +275.299988 0.000543 +279.399994 0.001085 +280 0.000543 +282.5 0.001085 +283.100006 0.000543 +283.5 0.001628 +284.399994 0.001085 +284.700012 0.001628 +285.583338 0.003256 +289.296679 100 +291 0.001628 +291.200012 0.001628 +291.899994 0.000543 + +# SampleName = 24-Ethylcoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RMEUMSAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 337 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +40.549999 0.102041 +40.85 0.102041 +41.200001 0.204082 +42.200001 0.05102 +43.199999 0.459184 +43.900002 0.153061 +45.084314 10.408163 +52.900002 0.05102 +54.099998 0.102041 +54.539999 0.255102 +55.006667 1.530612 +55.700001 0.204082 +57.052054 7.44898 +58.900002 0.102041 +64.599998 0.05102 +64.900002 0.05102 +65.300003 0.05102 +66.5 0.306122 +67.131579 1.938776 +68.033333 0.306122 +69.052174 9.387755 +70 0.204082 +70.475 0.612245 +71.133334 9.183673 +72.099998 0.102041 +72.900002 0.05102 +76.699997 0.05102 +77 0.204082 +78.099998 0.05102 +78.400002 0.05102 +78.900002 0.510204 +79.145453 0.561224 +81.088768 32.704082 +83.1071 17.244898 +84.464286 0.714286 +85.013207 5.408163 +86.199997 0.05102 +88.699997 0.05102 +88.950001 0.102041 +89.300003 0.255102 +90.400002 0.05102 +90.599998 0.204082 +92 0.05102 +92.375002 0.408163 +93.046364 5.612245 +95.037748 53.928571 +95.97 0.510204 +96.300003 0.561224 +97.087713 14.94898 +98.400002 0.05102 +99.05 2.244898 +99.800003 0.05102 +100.049999 0.204082 +101.086364 6.734694 +101.699997 0.102041 +102.149998 0.102041 +103.699997 0.05102 +104.971429 0.714286 +105.350002 0.204082 +105.800003 0.102041 +106.099998 0.153061 +107.09625 8.163265 +107.800003 0.357143 +108 0.663265 +109.05558 48.469388 +111.071831 14.489796 +111.900002 0.102041 +112.199999 0.153061 +112.800003 0.204082 +113.099998 0.153061 +113.699997 0.05102 +114.800003 0.05102 +115 0.05102 +116.800003 0.05102 +117.149998 0.102041 +118.099998 0.05102 +118.400002 0.102041 +119.15714 0.714286 +119.737499 0.408163 +121.1025 28.571429 +123.059348 36.020408 +125.169422 6.173469 +126.199997 0.102041 +126.599998 0.102041 +127.233335 0.306122 +128.899994 0.05102 +130.300003 0.05102 +130.600006 0.05102 +130.899994 0.05102 +131.25 0.102041 +131.5 0.05102 +131.800003 0.05102 +132.399994 0.05102 +133.18 2.040816 +135.082206 34.693878 +135.929996 0.510204 +137.195556 18.367347 +137.800003 0.102041 +138.5 0.153061 +139.022224 1.377551 +140.300003 0.05102 +140.600006 0.05102 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1.377551 +180 0.05102 +180.699997 0.05102 +181.100006 0.05102 +181.300003 0.102041 +184.899994 0.102041 +185.600006 0.05102 +186.699997 0.05102 +187.160004 0.255102 +187.800003 0.102041 +188.100006 0.102041 +189.16923 19.897959 +189.899994 0.05102 +190.399994 0.102041 +191.12273 4.489796 +192 0.05102 +192.399994 0.05102 +193.144444 1.377551 +193.399994 1.020408 +194.899994 0.05102 +195.300003 0.05102 +196.399994 0.05102 +196.699997 0.05102 +197.100006 0.05102 +198 0.05102 +198.199997 0.153061 +199.057361 10.05102 +199.899994 0.05102 +201.199997 0.102041 +201.650002 0.102041 +201.899994 0.153061 +202.600006 0.561224 +203.20405 12.602041 +203.899994 0.153061 +204.100006 0.102041 +204.399994 0.153061 +204.600006 0.306122 +205.276468 3.469388 +206.450001 0.204082 +207.380949 2.142857 +209 0.05102 +209.300003 0.102041 +210.199997 0.05102 +212.899994 0.05102 +213.399994 0.102041 +214.988235 0.867347 +215.424995 0.408163 +216.022223 0.918367 +217.230666 7.653061 +218.199997 0.05102 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1.734694 +273.605562 1.836735 +274.100006 0.05102 +274.299988 0.05102 +274.5 0.102041 +274.700012 0.05102 +275.199999 2.55102 +275.665395 1.326531 +276 0.05102 +276.399994 0.204082 +276.700012 0.153061 +276.899994 0.153061 +277.100006 0.255102 +277.412495 0.408163 +277.700012 0.05102 +279.5 0.05102 +282.899994 0.05102 +284.899994 0.05102 +286.100006 0.102041 +286.449997 0.102041 +287.100006 1.938776 +288.25 0.306122 +289.382606 3.520408 +290.700012 0.05102 +291.299988 0.204082 +291.5 0.05102 +291.75 0.102041 +293.200012 0.05102 +293.399994 0.05102 +298.600006 0.05102 +299.005 1.020408 +300.25 0.102041 +301.399994 1.428571 +301.614293 0.714286 +302.5 0.05102 +303.359999 3.571429 +304.299988 0.102041 +305.5 0.153061 +311.399994 0.05102 +313.550003 0.102041 +314.299988 0.102041 +315.140009 0.510204 +315.442854 0.714286 +316.25 0.204082 +316.934996 1.020408 +317.216675 0.612245 +317.637508 0.816327 +318.200012 0.102041 +327 0.05102 +327.399994 0.05102 +329.474998 0.816327 +329.774994 0.408163 +330.600006 0.05102 +331.371427 0.714286 +331.725006 0.204082 +332.100006 0.102041 +339.799988 0.05102 +341.5 0.102041 +342 0.102041 +342.25 0.102041 +342.799998 0.153061 +343.416664 0.612245 +344.200012 0.05102 +347.5 0.05102 +354.600006 0.05102 +356.25 0.102041 +356.550003 0.102041 +357.399994 0.306122 +370.200012 0.05102 +370.449997 0.102041 +371.200012 0.05102 +371.600006 0.05102 +374.600006 0.05102 +380.100006 0.05102 +380.799988 0.05102 +381.050003 0.102041 +381.299988 0.459184 +381.733337 0.306122 +382 0.05102 +383.399994 0.05102 +384.5 0.510204 +396.600006 0.05102 +398.399994 0.204082 +399.43398 100 +400.700012 0.05102 + +# SampleName = alpha-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1 +# InChIKey = VOXZDWNPVJITMN-AWDGRILASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 225 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +41.000001 0.009725 +42.599998 0.004863 +43.076923 0.042143 +44.200001 0.001621 +44.900002 0.001621 +45.200001 0.001621 +51.200001 0.001621 +52.799999 0.003242 +53.400002 0.003242 +53.983334 0.009725 +55.028571 0.238273 +56.700001 0.011346 +57.325 0.006484 +58.5 0.001621 +58.799999 0.001621 +59.5 0.001621 +63.35 0.003242 +64.049999 0.003242 +64.400002 0.001621 +64.744445 0.014588 +65.300003 0.019451 +65.537499 0.012967 +65.800003 0.011346 +67.076417 2.488086 +69.079487 1.833241 +70.300003 0.003242 +70.599998 0.001621 +70.900002 0.004863 +71.300003 0.001621 +71.699997 0.001621 +74.300003 0.001621 +75.099998 0.001621 +75.900002 0.003242 +77 0.01783 +77.900002 0.006484 +78.967876 0.312834 +81.048331 2.039096 +82.056249 0.025934 +83.046153 0.084287 +83.800003 0.001621 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0.003242 +136.199997 0.001621 +136.700002 0.004863 +137 0.001621 +137.399994 0.003242 +141.107603 2.089344 +145.021572 7.423737 +147.102338 2.911142 +148 0.004863 +148.285714 0.022693 +149.177779 0.087529 +150.600006 0.001621 +151 0.001621 +151.199997 0.001621 +151.600006 0.003242 +151.800003 0.001621 +152 0.004863 +152.199997 0.004863 +153.199997 0.009725 +153.5 0.004863 +154 0.003242 +154.474998 0.012967 +154.859998 0.064836 +155.300003 0.025934 +159.071741 100 +161.063306 0.803968 +162 0.003242 +162.300003 0.001621 +162.899994 0.006484 +163.275002 0.006484 +164.399994 0.001621 +165.199997 0.008105 +166 0.008105 +166.300003 0.004863 +166.974998 0.019451 +167.5 0.012967 +167.899994 0.008105 +168.244444 0.029176 +169.018391 0.282037 +169.800003 0.004863 +170.050003 0.012967 +171.056251 0.207476 +173.106123 2.223879 +174.699997 0.001621 +175.033335 0.009725 +175.899994 0.001621 +176.800003 0.001621 +177.150002 0.003242 +178.5 0.001621 +178.900002 0.006484 +179.199997 0.001621 +179.899994 0.003242 +180.199997 0.003242 +180.525002 0.006484 +181.159091 0.03566 +182.399994 0.008105 +182.674999 0.006484 +182.966665 0.029176 +185.084504 0.899601 +186 0.009725 +186.399994 0.008105 +187.152563 0.12643 +188.699997 0.001621 +189.5 0.001621 +190.399994 0.001621 +190.800003 0.001621 +191.300003 0.003242 +192 0.001621 +192.399994 0.001621 +192.699997 0.001621 +193 0.006484 +193.300003 0.004863 +193.800003 0.008105 +194.992857 0.045385 +196.286668 0.024314 +196.954836 0.050248 +199.112319 1.118423 +200.05417 0.038902 +200.775002 0.006484 +201.133336 0.009725 +201.399994 0.003242 +202.100006 0.001621 +203.300003 0.001621 +203.899994 0.001621 +205.100006 0.001621 +206.899994 0.001621 +207.399994 0.001621 +207.899994 0.004863 +208.100006 0.001621 +208.349998 0.003242 +208.873333 0.024314 +209.399994 0.012967 +209.600006 0.006484 +209.928569 0.011346 +210.300003 0.001621 +211 0.027555 +211.199997 0.025934 +212.221877 0.103738 +213.156757 0.359841 +213.983332 0.009725 +214.237499 0.012967 +218.899994 0.004863 +219.399994 0.003242 +221.699997 0.001621 +221.899994 0.003242 +222.275002 0.006484 +222.5 0.004863 +223.057142 0.079424 +223.399994 0.01783 +224.199997 0.004863 +225 0.009725 +225.415383 0.021072 +226.154053 0.119947 +227.207408 0.218822 +233.699997 0.001621 +235.300003 0.001621 +235.899994 0.003242 +237.144445 0.029176 +237.899994 0.003242 +238.25 0.003242 +238.600006 0.003242 +238.800003 0.001621 +239 0.001621 +239.25 0.003242 +239.699997 0.01783 +240.3 0.03566 +244.300003 0.001621 +251.800003 0.001621 +252.100006 0.001621 +252.800003 0.006484 +253.199997 0.003242 +253.5 0.001621 +253.889995 0.016209 +255.249392 6.668396 +256.600006 0.003242 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 253 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +42.5 0.006092 +42.700001 0.012185 +43.15 0.024369 +43.400002 0.006092 +43.599998 0.006092 +54.75 0.012185 +55 0.018277 +55.200001 0.006092 +56.900002 0.012185 +57.299999 0.006092 +59.200001 0.006092 +66 0.018277 +66.599998 0.006092 +66.97 0.060924 +67.325003 0.073108 +67.599998 0.012185 +67.900002 0.006092 +68.699997 0.024369 +68.966667 0.036554 +69.549999 0.024369 +70.300001 0.018277 +71.007407 0.493481 +76.300003 0.006092 +77 0.006092 +77.800003 0.006092 +78.624998 0.024369 +78.900002 0.024369 +79.228571 0.085293 +79.5 0.006092 +81.04834 1.285488 +81.699997 0.024369 +82.099998 0.006092 +82.400002 0.006092 +82.971429 0.085293 +83.599998 0.006092 +83.800003 0.006092 +84.049999 0.012185 +84.300003 0.018277 +85.066401 0.761545 +86.099998 0.006092 +86.950001 0.012185 +90.400002 0.006092 +90.599998 0.006092 +91.237499 0.048739 +91.5 0.012185 +91.699997 0.006092 +92.099998 0.067016 +92.5 0.060924 +93.036986 0.889485 +94.039999 0.030462 +94.300003 0.012185 +94.998864 1.072255 +95.900002 0.012185 +96.400002 0.006092 +96.900002 0.054831 +97.32353 0.10357 +97.699997 0.012185 +98 0.024369 +98.35 0.024369 +98.800003 0.042647 +99.199997 0.085293 +102.800003 0.012185 +103.300003 0.012185 +103.599998 0.012185 +104.099998 0.012185 +104.400002 0.006092 +105.200001 0.194956 +107.023597 3.14975 +109.084445 1.096625 +110.099998 0.006092 +111.12069 0.530035 +111.900002 0.006092 +113.350002 0.012185 +113.699997 0.006092 +115.099998 0.006092 +115.800003 0.006092 +116 0.012185 +116.699997 0.012185 +117 0.006092 +117.199997 0.012185 +117.900002 0.012185 +118.199997 0.012185 +118.599998 0.012185 +119.260001 0.060924 +119.75 0.012185 +120.199997 0.024369 +120.967205 1.133179 +121.800003 0.006092 +122.960001 0.060924 +124 0.018277 +125.06 0.243694 +125.699997 0.006092 +126.800003 0.012185 +127 0.018277 +127.199997 0.012185 +128.100006 0.012185 +128.300003 0.006092 +129 0.012185 +129.224998 0.024369 +130.100006 0.012185 +130.300003 0.006092 +133.04032 23.601803 +134.300003 0.012185 +134.899994 0.048739 +135.100006 0.036554 +135.800003 0.006092 +137.5 0.006092 +138.199997 0.006092 +138.399994 0.012185 +138.800003 0.042647 +139 0.036554 +139.199997 0.030462 +140.775002 0.024369 +141.100003 0.060924 +141.800003 0.006092 +142.800003 0.042647 +143 0.018277 +143.199997 0.012185 +145.017473 2.266358 +146.199997 0.024369 +146.474998 0.073108 +147.107317 0.499574 +148.100006 0.006092 +148.399994 0.012185 +148.699997 0.030462 +149.133331 0.073108 +150.699997 0.006092 +151.100006 0.030462 +151.374996 0.024369 +151.800003 0.006092 +152.100006 0.006092 +152.5 0.006092 +152.800003 0.012185 +153.399994 0.012185 +153.699997 0.024369 +154 0.006092 +154.399994 0.012185 +157.077304 24.320702 +159.073032 18.569514 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+204.300003 0.006092 +205.300003 0.012185 +205.600006 0.006092 +206.699997 0.006092 +207.100006 0.018277 +207.399994 0.012185 +208.199997 0.012185 +208.699997 0.018277 +208.969229 0.158401 +209.341666 0.073108 +210.066668 0.073108 +211.069977 2.759839 +213.137333 6.396978 +214.199997 0.024369 +214.820001 0.060924 +219.199997 0.006092 +220 0.006092 +220.199997 0.006092 +220.600006 0.006092 +220.899994 0.006092 +221.199997 0.024369 +222.199997 0.006092 +222.899994 0.006092 +223.300003 0.012185 +223.5 0.006092 +223.783335 0.036554 +224 0.060924 +225.164088 1.102717 +226.199997 0.018277 +227.194252 3.180212 +228 0.036554 +228.300003 0.042647 +228.600006 0.006092 +229.255554 0.054831 +229.699997 0.006092 +230.5 0.006092 +234.699997 0.036554 +235 0.018277 +235.333333 0.036554 +236.150002 0.012185 +236.399994 0.006092 +236.899994 0.006092 +237.199997 0.006092 +238.046667 0.091385 +239.145782 1.011332 +240.25 0.024369 +240.987499 0.048739 +241.399994 0.042647 +242.199997 0.012185 +243.2075 0.487389 +243.800003 0.006092 +245.600006 0.006092 +248.699997 0.012185 +250.300003 0.006092 +250.5 0.012185 +251.440002 0.121847 +253.199534 91.616912 +254.650002 0.012185 +255.199997 0.006092 +255.975 0.048739 +256.700012 0.006092 +268.799988 0.006092 +269.100006 0.018277 +271.192153 100 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 236 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +37.299999 0.003395 +38.700001 0.003395 +38.900002 0.003395 +40.599998 0.003395 +40.900002 0.006791 +42.099998 0.003395 +43.099998 0.006791 +44.700001 0.003395 +54.799999 0.010186 +55.200001 0.003395 +56.700001 0.003395 +57 0.003395 +58.700001 0.003395 +64.5 0.003395 +66.5 0.006791 +67.2 0.047535 +67.900002 0.003395 +68.300003 0.006791 +68.699997 0.010186 +69.199997 0.037349 +69.450001 0.006791 +70.400002 0.003395 +71 0.010186 +71.199997 0.003395 +75 0.003395 +76.699997 0.006791 +77.099998 0.010186 +77.300003 0.006791 +77.599998 0.003395 +77.900002 0.003395 +78.400002 0.003395 +79 0.05093 +79.800003 0.010186 +81.135673 1.161211 +82 0.003395 +82.300003 0.003395 +82.599998 0.003395 +82.916668 0.020372 +83.400002 0.013581 +84.900002 0.003395 +88.800003 0.003395 +89.099998 0.003395 +89.400002 0.003395 +90.099998 0.003395 +90.5 0.003395 +90.800003 0.020372 +91.199997 0.020372 +91.900002 0.010186 +93.065518 0.886188 +95.03421 0.258047 +97.099998 0.003395 +98.699997 0.003395 +98.900002 0.003395 +100.800003 0.003395 +102.850002 0.006791 +104 0.003395 +105.066666 0.081489 +105.800003 0.020372 +106.099998 0.05093 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0.067907 +181.333336 0.040744 +182.116671 0.081489 +183.103816 2.668749 +185.05102 0.66549 +186.699997 0.003395 +187.133336 0.020372 +187.550003 0.006791 +188.699997 0.006791 +189 0.006791 +189.5 0.003395 +189.800003 0.003395 +191 0.013581 +191.349998 0.006791 +191.600006 0.006791 +191.849998 0.006791 +192.100006 0.003395 +192.300003 0.010186 +193.089584 0.162977 +193.981818 0.074698 +195.052084 0.162977 +197.112173 5.578569 +198.066668 0.458373 +198.858331 0.040744 +199.233334 0.101861 +199.800003 0.003395 +201.100006 0.003395 +202.800003 0.003395 +203 0.006791 +203.600006 0.003395 +204.849998 0.006791 +205.199997 0.003395 +205.399994 0.003395 +205.75 0.006791 +206 0.003395 +206.374996 0.013581 +206.978947 0.129023 +207.949997 0.020372 +209.188237 0.288605 +209.970453 0.149396 +210.318178 0.186745 +211.11577 1.894608 +211.993336 0.101861 +212.899994 0.003395 +214 0.006791 +215.899994 0.003395 +216.800003 0.006791 +217.100006 0.006791 +217.399994 0.010186 +218.800003 0.003395 +219.199997 0.003395 +220.142859 0.047535 +221.045802 0.889583 +221.787502 0.027163 +222.600006 0.023767 +223.349998 0.088279 +225.14771 1.779166 +226 0.003395 +226.399994 0.003395 +230.899994 0.003395 +233 0.003395 +233.5 0.003395 +234.300003 0.003395 +235.079562 0.465164 +236.100001 0.040744 +236.699997 0.013581 +237.25 0.020372 +238.06 0.169768 +245.600006 0.003395 +248.699997 0.003395 +249.199997 0.003395 +249.399994 0.006791 +250.399994 0.010186 +251.159091 0.298791 +253.18667 100 +254.399994 0.016977 +288 0.003395 + +# SampleName = 5-beta-Androstan-17-beta-ol-3-one +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = NVKAWKQGWWIWPM-NOLKSFPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.100000 +# NumPeaks = 185 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +32.5 0.004489 +66.800003 0.004489 +78.400002 0.008978 +79.599998 0.004489 +80.599998 0.008978 +81.099998 0.017957 +81.400002 0.004489 +82.800003 0.004489 +83.300003 0.008978 +92.699997 0.004489 +93.099998 0.008978 +94.649998 0.008978 +94.900002 0.008978 +96.400002 0.004489 +96.900002 0.013467 +97.299999 0.017957 +99.199997 0.004489 +104.699997 0.008978 +105.199997 0.008978 +105.900002 0.004489 +106.400002 0.004489 +106.885716 0.062848 +108 0.004489 +108.599998 0.008978 +108.98 0.044891 +109.300003 0.017957 +110.900002 0.004489 +111.300001 0.013467 +112.950001 0.008978 +116.599998 0.004489 +117.800003 0.004489 +119.199997 0.017957 +119.900002 0.008978 +120.199997 0.004489 +120.800003 0.067337 +121.025 0.071826 +122.350002 0.008978 +122.812503 0.035913 +123.5 0.013467 +124.599998 0.004489 +125 0.013467 +131.300003 0.013467 +132.199997 0.004489 +133.025002 0.035913 +133.399994 0.026935 +133.800003 0.004489 +134.199997 0.004489 +134.399994 0.004489 +135.155001 0.179565 +136 0.008978 +136.699997 0.004489 +137.399994 0.013467 +138 0.004489 +138.699997 0.004489 +139 0.008978 +143 0.008978 +143.300003 0.004489 +143.800003 0.004489 +144.199997 0.004489 +144.5 0.017957 +145.125929 0.121207 +146 0.004489 +146.25 0.008978 +147.196924 0.291794 +148.399994 0.008978 +148.600006 0.008978 +149.300003 0.040402 +149.5 0.017957 +151 0.022446 +152.75 0.008978 +153.100006 0.013467 +154.899994 0.004489 +156.849998 0.008978 +157.300003 0.004489 +157.899994 0.004489 +158.100006 0.004489 +159.022224 0.202011 +160.100006 0.004489 +160.300003 0.004489 +161.073081 0.116718 +162.399994 0.004489 +162.600006 0.013467 +162.800003 0.022446 +163.250002 0.071826 +164.75 0.008978 +165.224998 0.017957 +165.600006 0.008978 +167.399994 0.004489 +171 0.026935 +172.199997 0.004489 +173.13 0.179565 +174.849998 0.026935 +175.125004 0.035913 +176 0.004489 +176.199997 0.008978 +176.800003 0.004489 +177.222226 0.080804 +177.699997 0.004489 +183.100006 0.004489 +184.300003 0.004489 +184.5 0.004489 +185.218185 0.098761 +185.849998 0.008978 +186.199997 0.008978 +186.5 0.008978 +187.399994 0.026935 +188.199997 0.004489 +188.5 0.004489 +188.899994 0.026935 +189.240002 0.044891 +191.069234 0.058359 +192.399994 0.004489 +192.899994 0.004489 +195.199997 0.008978 +198.600006 0.013467 +198.924999 0.215479 +199.288234 0.228946 +200 0.004489 +200.399994 0.013467 +201.308826 0.152631 +202.050003 0.008978 +202.300003 0.004489 +202.5 0.004489 +202.899994 0.008978 +203.433329 0.026935 +205 0.004489 +205.300003 0.004489 +205.899994 0.004489 +209.300003 0.004489 +210.800003 0.004489 +211.199997 0.004489 +212.100006 0.004489 +212.925001 0.071826 +213.5 0.058359 +214 0.004489 +214.5 0.008978 +215.121054 0.085294 +215.399994 0.040402 +216.100006 0.008978 +216.300003 0.004489 +217.049995 0.035913 +217.600006 0.013467 +225.5 0.004489 +226 0.004489 +226.399994 0.004489 +227.052003 0.112228 +227.474998 0.035913 +227.899994 0.008978 +228.100006 0.004489 +229.233332 0.026935 +229.600006 0.004489 +230.100006 0.004489 +230.600006 0.004489 +231 0.022446 +237.050003 0.008978 +237.300003 0.004489 +237.5 0.004489 +239.899994 0.004489 +240.625004 0.017957 +241.199997 0.035913 +241.699997 0.008978 +244.100006 0.004489 +244.399994 0.004489 +244.816668 0.026935 +245.237501 0.071826 +245.600006 0.013467 +252.699997 0.004489 +253.299995 0.017957 +255.323062 13.781648 +256.200012 0.013467 +258.299988 0.008978 +258.899994 0.008978 +259.399994 0.004489 +264.399994 0.004489 +265 0.004489 +265.299988 0.004489 +268.299988 0.004489 +268.899994 0.004489 +269.899994 0.013467 +270.100006 0.008978 +270.974998 0.017957 +273.328389 100 +274.899994 0.004489 +275.200012 0.008978 +390.5 0.004489 + +# SampleName = 5-beta-Androstan-17-beta-ol-3-one +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = NVKAWKQGWWIWPM-NOLKSFPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.100000 +# NumPeaks = 247 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.700001 0.038971 +38.900002 0.077942 +39.400002 0.077942 +40.299999 0.077942 +41.224999 0.935308 +42.200001 0.155885 +42.420001 0.389712 +43.051111 3.507405 +43.700001 0.038971 +43.900002 0.038971 +44.200001 0.038971 +45.099998 0.038971 +51.25 0.155885 +52.400002 0.038971 +52.940001 0.584567 +53.333333 0.467654 +55.081538 20.265004 +56.06 0.194856 +57.123333 4.676539 +57.700001 0.038971 +58 0.038971 +58.799999 0.038971 +59.599998 0.038971 +63.799999 0.077942 +64.149998 0.077942 +64.902631 1.480904 +67.132147 64.614186 +69.121165 12.704599 +70 0.077942 +70.400002 0.077942 +70.988235 0.66251 +71.300003 0.428683 +73.300003 0.038971 +74.800003 0.038971 +75.199997 0.038971 +77.067331 19.563523 +79.051184 77.357755 +81.121947 81.683554 +82.350002 0.623539 +83.139506 6.313328 +84.199997 0.038971 +84.5 0.155885 +85.162498 0.311769 +87 0.038971 +88.099998 0.038971 +88.6 0.194856 +89.400002 0.272798 +89.699997 0.701481 +91.066786 87.061574 +93.106498 92.361652 +95.06907 63.250195 +97.130527 7.404521 +98 0.116913 +98.350002 0.155885 +99.049999 0.155885 +99.400002 0.038971 +100 0.077942 +102.240001 0.194856 +103.054412 2.650039 +105.077943 100 +107.080135 34.528449 +107.900002 0.506625 +109.1 18.939984 +110.099998 0.233827 +110.539999 0.194856 +111.191665 0.935308 +112.400002 0.038971 +112.800003 0.038971 +113.800003 0.077942 +114.099998 0.077942 +115.080702 4.442712 +117.096621 23.070928 +119.110799 36.087295 +121.07168 8.807482 +123.033333 4.910366 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0.311769 +198.344442 0.701481 +199.218097 4.091972 +200.123999 0.974279 +200.800003 0.35074 +202.12037 8.417771 +203.100006 0.116913 +203.5 0.077942 +205.300003 0.038971 +206.199997 0.038971 +208.349998 0.077942 +210 0.038971 +210.199997 0.038971 +210.449997 0.077942 +210.699997 0.038971 +211.211765 0.66251 +211.699997 0.077942 +212 0.194856 +213.099998 1.247077 +214.283335 0.233827 +214.5 0.194856 +215.087891 9.976617 +216.084614 1.01325 +216.437496 0.311769 +217.171873 1.247077 +221.600006 0.077942 +222.899994 0.038971 +223.399994 0.038971 +223.899994 0.038971 +224.449997 0.077942 +224.775002 0.155885 +225.156523 0.896337 +226.09 3.117693 +227.21818 0.857366 +227.943747 0.623539 +228.400001 0.428683 +228.972726 0.857366 +229.261539 1.01325 +230.056249 1.247077 +231.349998 0.155885 +237 0.038971 +238.600006 0.077942 +238.946152 0.506625 +239.699997 0.038971 +239.983332 0.233827 +240.300003 0.116913 +240.5 0.233827 +241 0.038971 +241.25 0.155885 +241.5 0.038971 +242.087505 0.311769 +242.5 0.194856 +242.899994 0.233827 +243.100006 0.116913 +244.21429 0.545596 +244.800003 0.272798 +245.100002 1.091193 +245.399994 0.467654 +249.100006 0.428683 +251.300003 0.038971 +253.25 0.077942 +254.300003 0.038971 +255.357501 1.558846 +257.066671 0.233827 +257.374992 0.311769 +258.309995 0.779423 +270 0.038971 +270.600006 0.038971 +271.133331 0.233827 +272 0.233827 +272.299988 0.038971 +272.899994 0.116913 +273.133341 0.233827 +355.100006 0.038971 + +# SampleName = Campesterol +# InChI = InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = SGNBVLSWZMBQTH-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.400000 +# NumPeaks = 284 +# MolecularFingerPrint = 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0.003089 +241.211114 0.111207 +242 0.009267 +242.299997 0.021624 +243.33296 3.036575 +244.25 0.006178 +245.357144 0.129742 +246.300003 0.006178 +247.353567 2.468182 +248.199997 0.009267 +248.399994 0.009267 +249.392856 0.172989 +255.258827 0.052515 +255.5 0.027802 +257.313623 2.131472 +258.349991 0.012356 +259.383333 0.444829 +261.382769 0.824787 +262.225006 0.012356 +263.5 0.009267 +267.100006 0.003089 +269.200012 0.003089 +269.600006 0.003089 +271.250002 0.234771 +272.200012 0.006178 +273.415243 1.519832 +275.3488 0.386136 +277.799988 0.003089 +283.5 0.006178 +284.050003 0.006178 +284.299988 0.003089 +285.316868 0.512789 +286.200012 0.003089 +287.325244 1.272705 +288.200012 0.003089 +288.600006 0.003089 +289 0.009267 +289.479999 0.061782 +298.5 0.006178 +299.363528 0.525145 +301.389416 1.692821 +302.200012 0.006178 +302.600006 0.003089 +303.100006 0.003089 +303.5 0.006178 +310 0.003089 +311.299988 0.003089 +312.349991 0.006178 +313.315376 0.160633 +314.200012 0.003089 +315.390475 0.064871 +323.299988 0.003089 +323.600006 0.003089 +325.299988 0.003089 +326.100006 0.003089 +326.299988 0.003089 +326.550003 0.018535 +327.365706 0.216236 +328.399994 0.006178 +329.200012 0.003089 +329.399994 0.006178 +329.700012 0.003089 +334 0.003089 +337.200012 0.003089 +339.399994 0.003089 +339.700012 0.003089 +340 0.003089 +340.299988 0.003089 +341.307691 0.080316 +341.700012 0.018535 +346.899994 0.006178 +347.399994 0.003089 +351.299988 0.006178 +354.100006 0.006178 +354.399994 0.006178 +354.849991 0.006178 +355.299988 0.012356 +355.516668 0.018535 +365.050003 0.006178 +365.5 0.003089 +366.399994 0.003089 +366.700012 0.003089 +367.200012 0.003089 +368.433334 0.037069 +371.299988 0.003089 +372.399994 0.003089 +377 0.003089 +379.349991 0.006178 +379.899994 0.003089 +380.100006 0.003089 +380.399994 0.006178 +380.774994 0.012356 +381.100006 0.015445 +383.454294 100 +384.700012 0.018535 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.300000 +# NumPeaks = 250 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +39 0.01806 +39.299999 0.00903 +39.599998 0.00903 +39.799999 0.00903 +40.049999 0.01806 +41.16 0.54181 +41.75 0.01806 +42.299999 0.01806 +42.900001 0.261875 +44.900002 0.00903 +50.599998 0.00903 +51.06 0.045151 +51.5 0.02709 +51.700001 0.00903 +52.65 0.036121 +53.011765 0.153513 +53.364286 0.126422 +53.900002 0.054181 +55.063227 4.813076 +56.099998 0.00903 +57.174999 0.144483 +58.75 0.036121 +59.400002 0.00903 +62.200001 0.00903 +62.700001 0.00903 +62.900002 0.00903 +63.450001 0.01806 +64.199997 0.02709 +65.12373 0.532779 +65.766668 0.054181 +67.135494 5.851544 +68 0.01806 +69.076743 0.776594 +70.599998 0.00903 +70.850002 0.01806 +71.099998 0.02709 +71.400002 0.036121 +73.300003 0.00903 +73.699997 0.00903 +74.400002 0.00903 +74.599998 0.00903 +75.5 0.036121 +77.07594 4.804046 +79.022303 12.389381 +81.107484 9.653242 +82 0.01806 +82.300003 0.02709 +83.222222 0.243814 +84.950001 0.01806 +85.5 0.01806 +86.099998 0.00903 +87.099998 0.00903 +87.300003 0.00903 +88.099998 0.00903 +89.033333 0.081271 +91.042089 31.903558 +93.094677 9.499729 +95.064488 7.32346 +97 0.063211 +97.400002 0.036121 +98.599998 0.00903 +99.199997 0.00903 +99.900002 0.01806 +100.199997 0.00903 +100.699999 0.02709 +101.099998 0.01806 +101.599998 0.02709 +103.058129 4.054542 +105.044629 54.045512 +107.035389 14.646921 +108.199997 0.045151 +109.109722 1.300343 +110.199997 0.01806 +110.950001 0.01806 +111.199997 0.00903 +112.649998 0.01806 +113 0.00903 +113.224998 0.036121 +115.046417 5.797363 +117.104601 5.887665 +119.074912 15.477696 +120.099998 0.099332 +121.07033 4.930468 +122.199999 0.02709 +122.900002 0.036121 +123.450001 0.01806 +123.850002 0.01806 +124.199997 0.01806 +125.199997 0.02709 +125.599998 0.036121 +127.073333 2.709048 +128.090685 2.907712 +129.089038 4.695684 +131.122801 20.317862 +133.096596 100 +134.300003 0.036121 +135.070368 0.731443 +135.899994 0.00903 +136.899994 0.01806 +137.399994 0.01806 +138.100006 0.00903 +138.399994 0.02709 +139.17 0.090302 +139.5 0.081271 +141.127402 15.224851 +142.194445 0.975257 +144.060364 20.390103 +145.075153 10.321474 +147.124504 10.465956 +148 0.02709 +149.08626 1.182951 +149.899994 0.00903 +150.5 0.01806 +150.699997 0.02709 +151.300003 0.045151 +152.205085 1.065559 +153.091724 2.618747 +155.084146 2.22142 +157.116066 32.59888 +159.108242 88.522666 +160.437496 0.072241 +161.176474 0.307025 +161.899994 0.00903 +162.100006 0.00903 +162.5 0.00903 +162.699997 0.00903 +163.099998 0.072241 +163.399994 0.02709 +165.105667 5.418096 +166.130555 1.300343 +167.15091 1.986635 +168.025002 0.288965 +169.064546 2.979953 +171.080669 4.858226 +172.229333 0.677262 +173.120524 2.067907 +174.399994 0.00903 +174.699997 0.00903 +174.899994 0.01806 +175.150002 0.01806 +175.5 0.036121 +176.025002 0.144483 +177.078946 0.686292 +178.176992 1.020408 +179.154125 2.736139 +181.06345 3.557883 +182.17461 3.485642 +183.143262 5.427127 +184.122807 1.029438 +185.115733 6.772621 +186.200002 0.054181 +187.100003 0.126422 +188.100001 0.02709 +189.100006 0.144483 +189.379996 0.180603 +190.153625 0.623081 +191.189998 1.986635 +192.136365 0.297995 +193.17736 0.957197 +194.154608 5.192342 +195.118156 6.266932 +197.178055 3.621094 +198.207317 0.740473 +198.92857 0.442478 +199.254163 0.433448 +201.090612 3.846848 +202.075004 0.144483 +203.006061 0.595991 +203.800003 0.081271 +204.399994 0.189633 +205.135616 1.318403 +205.857141 0.126422 +206.171428 0.126422 +207.207785 1.508037 +209.127991 12.452592 +210.143333 1.083619 +211.131008 2.329781 +212.033335 0.054181 +212.5 0.036121 +213.161905 0.379267 +214.5 0.00903 +214.899994 0.02709 +215.100006 0.036121 +216.150002 0.054181 +217.250001 0.216724 +218.246665 0.270905 +219.036667 1.083619 +220.133334 0.433448 +221.179033 2.23948 +222.212435 1.742821 +223.127083 4.767925 +224.157694 0.939137 +224.881815 0.099332 +225.269231 0.117392 +225.600006 0.02709 +226.199997 0.00903 +226.899994 0.00903 +228.949997 0.01806 +229.300003 0.00903 +230 0.00903 +230.600006 0.01806 +230.899994 0.054181 +231.239996 0.090302 +231.983332 0.054181 +232.25 0.072241 +232.600006 0.02709 +233.096428 0.505689 +234.16875 0.288965 +235.095689 2.094997 +236.178195 2.402023 +237.114608 1.607369 +238.334286 0.316056 +239 0.00903 +239.899994 0.00903 +241.699997 0.00903 +242.899994 0.01806 +243.399994 0.00903 +244 0.00903 +244.5 0.00903 +244.699997 0.00903 +244.899994 0.01806 +245.275002 0.036121 +245.550003 0.036121 +246.139999 0.045151 +246.550003 0.01806 +247.243752 0.288965 +247.975 0.072241 +249.160761 1.426765 +250.228986 0.623081 +251.173529 1.228102 +252.100006 0.00903 +258.949997 0.01806 +259.200012 0.01806 +259.5 0.01806 +260.399994 0.00903 +260.600006 0.01806 +261.357138 0.126422 +262.100006 0.045151 +262.700012 0.00903 +263.100006 0.198664 +264.211007 0.984288 +265.299988 0.00903 +275.700012 0.00903 +276 0.00903 +276.5 0.00903 +277.283325 0.054181 +278 0.01806 +278.399994 0.02709 +279.198099 3.323099 +280.299988 0.00903 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.400000 +# NumPeaks = 304 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39 0.04717 +39.200001 0.04717 +40.200001 0.04717 +40.400002 0.09434 +41.142105 0.896226 +41.700001 0.04717 +42 0.04717 +43.035555 2.122642 +44.049999 0.09434 +44.299999 0.04717 +44.65 0.09434 +45.05 0.754717 +50.099998 0.04717 +51 0.04717 +51.799999 0.04717 +52.15 0.09434 +52.700001 0.188679 +52.900002 0.141509 +53.200001 0.283019 +55.11848 31.650943 +57.025715 1.650943 +58.099998 0.04717 +59.135714 1.320755 +62.700001 0.04717 +63.099998 0.04717 +63.900002 0.04717 +64.599998 0.141509 +65.220001 0.471698 +67.122417 21.462264 +68 0.188679 +69.075141 8.349057 +69.900002 0.09434 +71.103334 5.660377 +71.699997 0.04717 +72.149998 0.09434 +72.450001 0.09434 +72.699997 0.09434 +72.900002 0.235849 +73.228571 0.330189 +74.900002 0.04717 +75.400002 0.09434 +75.800003 0.09434 +77.072789 6.933962 +79.055252 55.235849 +81.131415 100 +83.150667 7.075472 +85.10214 92.59434 +86.300003 0.04717 +86.5 0.04717 +87.699997 0.04717 +89.599998 0.377358 +89.900002 0.235849 +91.080783 39.764151 +93.102939 51.367925 +95.059546 41.509434 +96.5 0.424528 +97.079797 4.669811 +98.300003 0.04717 +98.966667 0.283019 +99.800003 0.04717 +101.300003 0.04717 +102 0.04717 +102.300003 0.04717 +103.105263 1.792453 +105.061185 78.018868 +107.053439 35.660377 +108 0.283019 +109.107432 13.962264 +110 0.141509 +110.300003 0.141509 +110.5125 0.377358 +111.025926 2.54717 +112 0.09434 +112.199997 0.04717 +112.599998 0.04717 +112.800003 0.141509 +113.300002 0.471698 +113.699997 0.04717 +114.099998 0.09434 +114.300003 0.09434 +114.599998 0.283019 +114.985715 1.320755 +115.400002 0.566038 +117.081176 16.037736 +119.084152 29.764151 +121.096838 11.933962 +121.800003 0.141509 +122.94091 1.037736 +123.20714 0.660377 +123.950001 0.09434 +124.199997 0.04717 +124.699997 0.09434 +124.950001 0.09434 +125.199997 0.09434 +125.599998 0.09434 +126.599998 0.04717 +127.089473 0.896226 +128.175532 4.433962 +129.100001 7.641509 +131.173695 25.283019 +133.122704 17.45283 +133.899994 0.188679 +135.144938 7.45283 +136.199997 0.04717 +136.5 0.04717 +137.041669 0.566038 +137.300003 0.330189 +137.800003 0.04717 +138.150002 0.09434 +138.399994 0.04717 +138.600006 0.04717 +138.899994 0.141509 +139.300003 0.04717 +139.5 0.04717 +140 0.04717 +140.199997 0.04717 +141.060004 0.943396 +141.469998 0.471698 +143.098955 9.009434 +145.139398 32.924528 +145.949997 0.660377 +147.215726 11.698113 +148.199997 0.09434 +149.057893 1.792453 +149.899994 0.04717 +150.199997 0.04717 +150.949997 0.283019 +151.5 0.141509 +152 0.09434 +152.199997 0.04717 +152.600006 0.04717 +152.959998 0.235849 +153.349998 0.09434 +154.100006 0.09434 +155.095998 2.358491 +157.184426 11.509434 +159.142856 21.792453 +160.100003 0.471698 +160.399994 0.471698 +161.178261 6.509434 +162.100006 0.04717 +162.600006 0.141509 +163.1 0.613208 +164.300003 0.04717 +164.600001 0.141509 +165.100006 0.188679 +165.600006 0.04717 +165.849998 0.09434 +166.399994 0.09434 +166.800003 0.09434 +167.100006 0.04717 +167.399994 0.04717 +167.899994 0.235849 +168.699997 0.235849 +169.186663 1.415094 +169.954544 0.518868 +170.199997 0.330189 +171.126397 9.292453 +171.966667 0.566038 +173.261251 11.320755 +174.125004 0.188679 +175.399994 0.518868 +176.600006 0.09434 +176.800003 0.04717 +177.125 0.377358 +177.5 0.04717 +177.699997 0.141509 +178 0.04717 +178.199997 0.188679 +178.699997 0.04717 +179 0.04717 +179.399994 0.188679 +180.5 0.04717 +180.800003 0.04717 +181 0.141509 +181.300003 0.04717 +181.849998 0.09434 +182.199997 0.04717 +182.5 0.04717 +183.108698 1.084906 +184.221054 1.792453 +185.201291 7.311321 +186.188889 0.849057 +187.178789 3.113208 +189.300003 0.754717 +190.275002 0.188679 +190.800003 0.04717 +191 0.09434 +191.371427 0.330189 +192.800003 0.04717 +193.100006 0.04717 +194.199997 0.09434 +194.800003 0.04717 +195 0.141509 +195.224998 0.188679 +195.899999 0.141509 +196.300003 0.09434 +197.239998 0.943396 +199.184456 9.103774 +200.104001 1.179245 +201.029168 1.132075 +201.50625 0.754717 +201.800003 0.09434 +202.100006 0.141509 +202.360001 0.235849 +203.025002 0.188679 +203.300003 0.141509 +203.600006 0.04717 +204.800003 0.09434 +205.199997 0.04717 +205.399994 0.04717 +205.699997 0.04717 +206 0.04717 +206.600006 0.04717 +207.25 0.09434 +209 0.09434 +209.449997 0.09434 +210.100006 0.04717 +210.5 0.04717 +211.174999 0.754717 +211.899994 0.09434 +213.251613 2.924528 +214.500004 0.377358 +215.288888 2.54717 +216.100006 0.09434 +216.399994 0.09434 +216.974998 0.188679 +217.399994 0.141509 +217.800003 0.04717 +218 0.04717 +218.300003 0.188679 +218.899999 0.141509 +219.199997 0.09434 +219.399994 0.04717 +219.600006 0.04717 +220.800003 0.141509 +221.600006 0.04717 +222.199997 0.04717 +223.100006 0.04717 +223.300003 0.04717 +225.483332 0.283019 +226.349998 0.283019 +227.300003 0.424528 +228.949997 0.09434 +229.399994 0.283019 +230.100006 0.04717 +230.5 0.04717 +230.849998 0.188679 +231.100006 0.235849 +232.200002 0.141509 +232.924995 0.188679 +233.5 0.141509 +234 0.09434 +234.449997 0.09434 +236.300003 0.04717 +238.849998 0.09434 +239.300003 0.04717 +239.600006 0.09434 +240.100006 0.188679 +240.300003 0.09434 +241.5 0.09434 +241.899994 0.04717 +242.199997 0.04717 +242.399994 0.09434 +242.650002 0.09434 +243.300003 0.188679 +243.600006 0.04717 +244.199997 0.09434 +244.399994 0.04717 +244.600006 0.04717 +245.174999 0.188679 +245.399994 0.141509 +245.899994 0.04717 +247 0.04717 +247.300003 0.188679 +247.5 0.04717 +248.899994 0.04717 +249.699997 0.04717 +252.699997 0.04717 +254 0.09434 +254.349998 0.09434 +255.323809 1.981132 +257.200012 0.09434 +259 0.04717 +259.299988 0.04717 +260.899994 0.04717 +261.899994 0.04717 +262.200012 0.09434 +269.100006 0.09434 +270.949997 0.09434 +272.200012 0.04717 +272.899994 0.04717 +273.299988 0.141509 +273.899994 0.04717 +274.799988 0.04717 +275.799988 0.09434 +276 0.09434 +276.349991 0.188679 +277.100006 0.09434 +277.349991 0.09434 +289.299988 0.04717 +302.299988 0.04717 +305.100006 0.09434 +305.600006 0.09434 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +68.263458 0.135874 +69.03376 0.167878 +74.786522 0.274622 +81.03373 0.488231 +84.412102 0.189001 +85.028564 2.33981 +87.043823 0.136224 +97.028488 2.481726 +99.044106 0.398614 +109.028603 0.790806 +127.039101 1.559783 +145.05014 0.156071 +151.056412 0.125265 +188.102875 0.202824 +188.444107 0.128026 +215.107758 0.132746 +215.829407 0.136434 +291.578766 0.260085 +299.146088 0.618414 +302.811157 0.139271 +302.828125 0.171758 +302.973236 0.460741 +302.998383 0.264364 +303.050446 100 +303.120087 0.425757 +303.139435 0.447909 +303.282715 0.407509 +304.053772 11.146362 +510.723755 0.131427 +519.295776 0.125092 +668.448242 0.144475 +692.727356 0.143086 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +74.785965 0.22162 +81.033485 0.190168 +85.028519 1.783187 +97.028358 1.90435 +99.044228 0.337996 +109.028389 0.59386 +127.039009 1.36771 +129.054932 0.246912 +145.049377 0.561428 +291.592773 0.240583 +299.144897 0.490657 +302.809174 0.185977 +302.828094 0.225913 +302.973816 0.331674 +302.986755 0.304809 +303.050201 100 +303.101776 0.458063 +303.127899 0.431068 +303.283661 0.286261 +304.053589 12.992396 +449.108582 3.160032 +450.112457 0.58339 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 744.08 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +232.262543 0.718203 +312.244324 0.192881 +330.137177 0.446914 +371.213196 0.053093 +410.196777 3.456942 +428.2453 0.276237 +469.108154 0.496449 +490.064758 8.841613 +506.164246 0.726913 +508.205566 2.216913 +524.148987 0.217464 +586.078064 0.454278 +604.014771 100 +604.694885 0.30498 +609.160583 0.070456 +622.016418 42.033301 +726.048584 0.644779 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +118.967239 0.150518 +123.09108 0.162912 +136.076462 27.458867 +141.039459 0.504607 +147.081741 0.488605 +159.100922 0.13343 +165.068405 100 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 263.15 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +90.108292 1.034415 +131.972305 100 +244.992249 0.248655 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +69.9608 100 +70.923386 0.749788 +75.013527 0.176423 +88.024231 1.010889 +98.013565 0.383107 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 269.09 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +136.988098 100 +193.980209 0.07127 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.10 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +70.05397 1.48349 +88.064224 0.093782 +97.112625 0.07701 +115.030899 100 +115.984512 73.226427 + +# SampleName = GUANINE +# InChI = InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +# InChIKey = UYTPUPDQBNUYGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 152.06 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010000000010011110010001100010000001011110001100010101010100111000101100001110011111000000000000000000000000000 +106.021729 0.477189 +107.152679 0.471905 +109.043503 6.156771 +110.061203 15.091087 +125.134033 0.331262 +128.033279 0.327684 +135.060226 100 +136.014282 0.651344 +152.063187 3.195714 +153.026016 1.470831 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 284.10 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +134.153229 0.382835 +135.17691 0.420493 +136.16449 0.059428 +152.055679 100 +152.909149 0.060354 +211.144379 0.087584 +212.317017 0.091711 +239.139465 0.076436 + +# SampleName = GUANINE +# InChI = InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +# InChIKey = UYTPUPDQBNUYGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 136.06 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010000000010011110010001100010000001011110001100010101010100111000101100001110011111000000000000000000000000000 +80.744125 12.181219 +87.905106 20.038184 +94.075638 23.372929 +107.118454 39.510765 +108.047546 100 +108.915878 41.527892 +119.137466 40.269105 +135.879715 18.640397 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 613.16 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +177.189987 0.065555 +179.230789 0.051703 +199.268494 0.092566 +209.046951 0.641487 +211.202118 1.124089 +231.21666 0.973677 +235.138214 0.703688 +256.33606 0.230817 +257.244629 0.082898 +262.139496 0.110225 +274.248962 0.052795 +280.326874 0.10583 +288.297058 0.497827 +298.206726 0.295614 +319.340576 0.070955 +322.190247 0.199561 +337.257996 0.590755 +338.179382 0.071216 +340.294006 0.181373 +355.193848 96.494044 +391.270081 0.142736 +409.28949 4.671329 +421.250244 0.138442 +466.217712 6.484926 +467.219849 0.076549 +484.125 100 +520.304382 0.30803 +538.255371 2.595368 +550.368591 0.083276 +577.192932 0.229813 +595.218994 21.557703 +595.848511 0.101845 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 269.09 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +137.007065 100 +193.905304 0.071867 +195.095993 0.073447 +251.169449 0.116309 +252.051102 0.069748 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 +# InChIKey = WTDRDQBEARUVNC-LURJTMIESA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 198.08 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +135.179398 0.788248 +137.181961 0.055663 +139.123596 1.205261 +152.121994 45.186241 +153.059097 0.058494 +155.208755 0.065636 +162.223328 0.074757 +163.052231 0.844143 +181.016403 100 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 331.06 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +97.038696 1.453155 +98.167397 0.131483 +119.204308 0.908245 +120.150772 0.069539 +136.102509 67.727656 +137.129333 7.14269 +148.196045 0.202374 +159.129425 0.052597 +162.1315 0.307109 +173.253357 0.175211 +174.214172 0.111306 +176.202042 0.606811 +177.058411 1.888913 +178.129013 0.556095 +186.10022 0.262666 +187.184097 0.160506 +190.135437 1.419173 +191.123489 0.204266 +202.147308 0.170219 +204.170929 3.682555 +205.23613 0.700529 +208.233185 0.237634 +209.292999 0.055765 +214.127686 4.232607 +215.118713 0.907634 +216.126526 0.188381 +232.144501 9.523748 +233.245239 2.137051 +250.197754 6.028214 +251.224487 1.364155 +270.190613 0.32957 +284.214539 0.169434 +302.311493 0.086962 +312.166321 100 +313.140717 22.086492 +330.167084 0.106162 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 284.10 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +135.127609 0.198514 +152.066681 100 +152.924622 0.062078 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 372.54 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +123.012779 49.449185 +136.039825 2.319836 +177.141312 0.056837 +232.189026 1.683406 +273.161652 0.074767 +329.953827 0.230328 +335.218567 0.3871 +355.117737 0.141718 +363.618744 18.889392 +364.593079 0.308736 +410.153015 4.480138 +415.251862 0.180998 +428.2117 0.302558 +469.095123 0.698151 +486.879913 0.381672 +490.145905 8.562534 +506.131653 0.949261 +508.134583 2.514062 +511.14386 0.099911 +524.086365 0.101702 +586.160645 2.114647 +590.667969 0.053478 +604.076477 100 +604.984497 0.272668 +609.158997 0.769347 +622.035706 33.377507 +623.131165 0.135062 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 284.10 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +134.07843 0.295535 +135.162689 0.227947 +152.028412 100 +152.868713 0.054033 +211.30896 0.077473 +212.187042 0.085519 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 348.07 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +109.100494 0.105509 +119.037155 5.948987 +136.028412 100 +137.091949 0.15768 +250.211365 0.333577 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 664.12 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +193.054749 0.152084 +215.869308 0.066958 +232.094589 5.726741 +250.218964 0.27085 +312.128662 0.144248 +328.20462 0.069536 +330.13266 0.221859 +348.187195 0.806131 +371.084412 0.362239 +410.173706 0.996622 +428.110046 4.555397 +444.165283 1.483793 +452.241272 0.059363 +524.091675 100 +529.063965 0.596454 +542.055847 80.621868 +542.762634 0.153935 + +# SampleName = S-Adenosyl-L-methionine +# InChI = InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 399.14 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +136.070129 3.829376 +145.092285 0.149056 +163.143524 0.597595 +250.091125 100 +250.691711 0.521004 +264.164948 3.733911 +298.144165 45.333437 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +69.001312 0.112736 +86.032806 39.557856 +86.949432 100 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +69.050919 0.132207 +86.020164 39.520855 +86.91465 100 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +57.942837 100 +58.776035 0.050848 +75.772026 0.116246 +87.006042 0.246291 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 223.09 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +95.057587 0.050097 +111.938751 100 +112.746704 0.062009 +207.111542 0.216724 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 207.13 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +86.044754 0.265209 +86.974472 1.304115 +104.002426 100 +123.058472 0.175836 +136.351486 0.07162 +137.125595 0.054983 +161.217453 0.09715 +176.212662 0.116531 +179.10112 0.463799 +191.004929 0.430274 +192.077774 0.050567 +193.206116 0.084054 +207.239914 0.073784 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 106.05 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +59.889027 100 +77.839729 0.087871 +87.948196 25.243939 +89.016891 0.545867 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 126.02 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +107.947266 100 +108.981445 0.475661 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 105.07 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +57.951511 36.867944 +58.918015 100 +88.084763 0.973331 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 494.35 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +391.204132 100 +405.239044 17.193823 +409.172333 13.083698 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 117.07 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +69.972656 27.233972 +70.929794 100 +99.875168 0.196302 +117.159653 0.137806 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 110.03 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +89.523788 0.2966 +91.919632 100 +98.438232 0.075832 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.059143 0.174114 +85.96225 100 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 120.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +56.033905 1.879639 +73.916832 97.625995 +74.699356 0.057438 +84.004227 0.838688 +101.931107 100 +120.083771 0.054581 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 136.04 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +56.050495 0.359992 +72.891708 0.054166 +90.006973 51.381194 +102.143936 0.060016 +118.009033 100 +119.035492 0.117392 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 265.11 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +87.088341 1.11685 +116.161484 0.109886 +116.903656 0.203197 +132.979523 100 +134.062592 0.064187 +163.231384 0.198398 +167.092316 0.094389 +171.277664 0.09057 +175.981659 0.136854 +177.258148 0.071359 +192.224564 0.17133 +194.861801 0.182647 +196.003418 0.102221 +203.034409 0.079169 +204.02005 0.08672 +219.261444 0.270171 +220.035217 0.113183 +220.902786 0.079657 +223.871979 0.176763 +235.208115 0.097449 +241.653809 0.113776 +247.053513 0.452127 +248.249649 0.303194 +248.87915 0.099563 +265.280212 0.113354 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 118.09 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +55.034279 0.10891 +71.976875 100 +72.752121 0.051119 +89.963058 0.199644 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 132.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +67.905197 2.813879 +85.950455 100 +86.72123 0.064135 +95.809235 0.589042 +111.073135 0.093032 +113.966217 3.111452 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.06 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +67.953934 0.379579 +69.08316 0.200999 +70.008209 0.115202 +73.999908 0.585003 +74.983253 0.191998 +86.00235 13.087378 +86.959152 100 +88.002235 6.864724 +90.158318 0.05584 +95.866074 0.058964 +97.964157 0.268137 +104.900665 0.100974 +114.41658 1.103705 +115.080551 1.070624 +115.956146 7.43019 +118.119843 0.05535 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 120.04 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +65.040108 1.643014 +74.09066 0.196119 +88.897087 0.355881 +91.968094 100 +102.238251 0.737084 +120.063248 2.517416 + +# SampleName = L-Homocysteine +# InChI = InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 +# InChIKey = FFFHZYDWPBMWHY-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 136.04 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000001101000101100010000000010000001100000100011001000010000001100000001100101111111010010000000000000000000000000000 +56.050495 0.359992 +72.891708 0.054166 +90.006973 51.381194 +102.143936 0.060016 +118.009033 100 +119.035492 0.117392 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 158.00 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +72.970001 0.134953 +79.044121 0.100241 +89.051979 0.089016 +106.954575 35.333642 +107.879761 0.059173 +108.90947 0.07728 +110.99852 0.100794 +113.941757 0.808654 +116.933609 100 +117.745422 0.078443 +124.942551 0.222226 +129.983185 0.202179 +139.135574 0.142024 +140.163025 0.083334 +141.015198 0.120525 +149.043747 0.05505 +158.057449 0.406864 +175.153214 0.063303 +175.849472 0.13003 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 134.04 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +70.031998 0.091073 +74.018265 2.639895 +86.12883 0.241575 +87.090698 5.617711 +87.984985 36.221765 +88.95816 0.11158 +106.090927 0.05146 +115.895584 100 +116.947281 0.207453 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.06 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +70.015991 0.15338 +73.954369 0.571345 +87.000549 100 +87.93927 2.957641 +97.949005 0.363326 +114.856674 1.643537 +116.02655 7.608281 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 130.05 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +57.013744 0.051735 +73.94606 0.185141 +83.95269 100 +84.964417 2.451772 +85.962158 0.208948 +86.982559 0.08503 +88.979797 0.10393 +95.010147 0.130876 +102.039124 7.931901 +112.069351 0.892149 +113.038742 0.128513 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 126.02 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +85.01799 0.068019 +107.938766 100 +109.002899 0.690247 +113.897476 0.051954 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 138.05 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +119.97226 100 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 148.08 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +75.141113 0.072161 +83.980331 0.327088 +85.080811 0.617273 +90.113998 0.088611 +100.993912 0.403343 +102.032593 2.273027 +130.008881 10.238895 +131.011551 100 +139.045059 0.050259 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 130.09 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +74.036102 0.058886 +83.947678 100 +84.954651 0.372598 +85.975784 0.25396 +88.76371 0.115953 +100.961411 0.057014 +101.974533 0.279693 +112.064987 0.4797 +113.007813 0.069722 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 147.08 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +84.079895 0.290599 +101.073807 1.751238 +130.024399 100 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 150.06 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +55.956654 2.076046 +73.98613 0.090723 +101.995285 2.132374 +104.001801 39.401426 +133.009399 100 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 176.10 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +113.017288 0.297094 +114.486893 0.080963 +115.143478 0.622112 +116.151993 0.064797 +130.108841 0.327457 +133.157013 0.483798 +158.998047 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 188.07 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +88.021561 0.302511 +118.079071 0.818083 +132.163635 0.065186 +142.171295 0.79673 +144.087158 10.2994 +146.004166 100 +146.892166 0.062279 +159.992203 0.615118 +169.99913 3.352072 +173.174606 0.084545 +188.026962 0.053936 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 121.06 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +54.906406 0.285906 +77.026085 2.831113 +79.059242 0.330053 +90.932495 10.404795 +92.964554 100 +95.046631 0.098488 +103.004761 10.491308 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 150.06 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +55.968235 1.830218 +74.088982 0.084481 +102.133102 1.823424 +103.974808 41.054847 +132.951889 100 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +120.924454 100 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 121.06 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +54.93729 0.654633 +76.959274 1.761164 +78.949219 0.524003 +91.030197 10.359988 +93.076035 100 +103.102295 10.457659 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 148.12 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +84.007416 0.945959 +85.06601 4.357927 +119.950378 0.155371 +124.7397 0.105564 +130.027802 18.54488 +131.002106 100 +131.830765 0.152459 +147.887039 0.073587 +148.792908 0.084257 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 167.09 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +120.053085 14.242775 +121.036804 100 +132.01622 0.232626 +138.851151 0.05902 +148.980011 0.894249 +149.978592 5.31806 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +121.031403 100 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 147.11 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +84.017349 4.143392 +101.150543 0.227926 +129.190994 8.673511 +130.00145 100 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 166.09 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +120.024796 100 +120.878326 0.072789 +131.075439 0.595085 +147.974655 0.621325 +148.912247 4.427205 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 205.10 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +132.136459 0.078788 +159.158066 0.165228 +188.085495 100 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 203.22 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +72.091385 0.22139 +83.998245 0.239419 +112.129868 12.784066 +129.10498 100 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 114.06 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +72.024094 13.002166 +73.002487 1.055124 +90.012138 2.64691 +91.01474 1.315433 +96.568512 0.267611 +99.566833 0.184033 +105.378738 15.137305 +109.953308 14.497167 +138.074005 3.45206 +152.00705 21.237284 +153.339447 0.151137 +156.055984 100 +157.154602 1.001575 +180.08287 51.850587 +181.080032 0.316039 +182.152451 7.064956 +192.056656 1.550107 +198.043655 62.216252 +199.018616 0.562147 +210.12915 3.287999 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 615.17 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +179.073853 3.201969 +211.294708 0.11603 +215.045883 0.798304 +216.115128 0.10954 +233.089249 2.11592 +233.690552 0.103491 +245.238785 0.513667 +273.31012 0.158807 +283.064819 0.109687 +290.272156 0.276065 +291.187866 0.133435 +308.140808 100 +330.168396 0.054049 +355.279541 2.15291 +356.189941 2.389168 +357.101318 2.308314 +357.710388 0.134865 +410.161011 0.06387 +411.273499 0.23805 +430.623108 0.134189 +431.344666 0.088433 +467.093628 0.252411 +484.261353 0.955416 +485.212952 3.262013 +486.188843 3.309919 +503.043457 0.051154 +525.173584 0.054024 +543.399658 0.054436 +571.514832 0.068784 +596.346252 1.080223 +597.249634 0.902076 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 308.09 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +116.028168 1.60973 +130.005051 0.445622 +143.971436 3.288762 +144.945679 0.08192 +145.951202 0.073107 +150.887619 0.05698 +162.011276 28.826744 +179.081558 100 +187.136017 0.07393 +205.160614 0.062639 +215.132202 0.846405 +233.085693 16.919261 +245.19632 0.910578 +272.051056 1.165721 +273.076782 0.169759 +290.130981 5.825325 +291.108063 1.407354 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 102.11 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +58.047447 4.357466 +79.588593 0.356145 +85.037842 8.108199 +93.466629 100 +94.299683 0.06924 +111.99147 0.455515 +129.147446 0.469841 +146.205734 6.623096 +158.182693 0.060959 +186.334061 0.341906 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 156.08 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +82.923996 0.345939 +95.039948 3.29044 +109.999359 100 +110.835892 0.088213 +112.110367 0.585882 +138.037109 0.799414 +139.007767 0.084245 +147.167892 0.081572 +156.067032 0.070621 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 206.10 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +115.928772 0.094069 +133.085373 0.054545 +135.190384 0.050672 +160.178177 0.080291 +178.248688 0.152817 +189.019974 100 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 154.02 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +72.11908 0.079221 +74.022842 1.586015 +88.102264 3.504292 +107.975281 15.241791 +113.017166 0.494121 +131.002075 0.091715 +135.888489 100 +154.079987 0.259117 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 391.28 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +113.098358 0.230826 +120.942047 0.518293 +149.026672 100 +167.009567 26.183464 +221.138016 0.101901 +258.410492 0.053957 +259.807281 1.215984 +260.786774 7.884944 +278.372742 2.485955 +279.125 27.247328 +300.830261 0.095546 +302.950012 1.11183 +320.937378 0.366757 +363.093842 0.190644 +371.104065 0.057535 +372.912323 3.089362 +389.631104 0.110423 +390.658295 0.226129 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 391.28 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +113.236801 0.075706 +121.05616 0.693357 +148.98233 100 +167.021515 26.077225 +258.513702 0.678378 +260.093018 2.269325 +260.80481 7.670724 +277.18161 0.061205 +279.050537 34.889022 +279.674286 0.112107 +308.298065 0.17914 +345.197815 0.102385 +356.174377 0.067043 +362.053955 0.090113 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 171.15 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +57.030243 1.653668 +67.102974 0.175557 +69.161301 0.088327 +71.971329 18.412309 +73.010056 2.414906 +74.960739 0.051644 +81.181778 0.06169 +83.065125 0.477761 +88.943336 100 +91.935013 0.346152 +93.021744 0.323024 +98.173035 0.058681 +99.020721 0.966906 +100.021378 0.10191 +100.967972 1.263678 +109.061417 0.525299 +114.952759 0.184469 +124.897903 0.242179 +126.161087 0.206024 +127.088928 0.109946 +129.210953 0.459517 +129.975372 0.131407 +135.06842 0.091499 +144.299881 0.072991 +152.994919 0.577819 +171.141052 0.235685 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +85.96785 100 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 168.99 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +86.033264 0.147255 +99.056366 0.055078 +123.077347 0.28676 +127.038116 0.496762 +128.068665 0.951535 +140.912872 0.18411 +145.108185 0.052595 +145.970978 0.11816 +150.932404 100 +151.76152 0.054835 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 173.02 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +56.996765 0.400874 +72.019989 0.191751 +73.107811 0.120954 +74.483032 0.094394 +75.085831 2.40993 +81.056229 0.074302 +89.145256 0.707922 +90.09169 0.381897 +91.011719 0.063545 +98.922272 100 +99.973389 0.143043 +102.060944 0.068768 +109.323044 0.058411 +117.075912 0.103551 +126.925064 0.31688 +129.066483 0.082215 +131.856171 0.946717 +141.018692 0.08679 +143.001099 0.257711 +145.223999 0.051305 +155.004547 3.460185 +156.178314 0.052477 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.10 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +85.940613 14.993831 +87.024902 100 +88.010712 1.050611 +90.234955 0.128026 +116.157578 0.22849 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 121.07 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +56.946304 0.284793 +73.907532 25.952507 +75.058701 100 +75.834656 0.406496 +102.954803 48.266879 + +# SampleName = L-Cysteine +# InChI = InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 +# InChIKey = XUJNEKJLAYXESH-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 122.03 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000001101000101000010000000010000001100000000011001000010000001100000000100101111111010010000000000000000000000000000 +74.086533 0.179437 +74.774826 0.091572 +75.940117 38.912725 +86.889252 2.079309 +104.959381 100 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 120.07 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +55.994766 0.700067 +73.9189 100 +74.791504 0.062989 +83.992462 0.35042 +102.018051 44.353633 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 265.19 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +115.053391 3.405385 +116.077545 3.495802 +133.154236 100 +148.853241 0.052922 +156.241486 0.081365 +168.848129 0.076489 +177.357559 0.055047 +221.182968 0.072386 +223.163483 0.05005 +223.930756 0.190413 +234.999069 0.066884 +238.20195 0.154693 +246.479172 0.323529 +247.23407 2.049487 +250.398026 0.059756 +265.259918 0.091875 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 139.06 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +120.948593 100 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 132.08 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +86.154999 0.236867 +87.121933 0.300935 +89.951523 100 +114.08226 1.939932 +115.04747 1.207663 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 119.09 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +71.972755 26.62341 +72.953499 100 +90.048737 0.06357 +91.050644 0.456626 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 175.12 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +59.955185 56.549471 +70.031677 15.838262 +72.042114 2.550496 +97.148117 0.547556 +98.053879 0.742579 +112.095001 9.349598 +113.087402 0.933445 +114.174088 4.715594 +115.28894 4.369223 +115.996017 69.930518 +130.039566 42.364191 +131.019653 0.135252 +132.187653 0.205438 +133.010803 1.236925 +140.154587 3.559211 +141.184311 0.330035 +145.952713 0.115182 +157.089493 72.672904 +158.037003 100 +158.748215 0.51037 +175.05925 0.068661 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 159.08 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +69.974167 54.329522 +72.034088 0.199848 +84.042389 0.055003 +86.05098 0.388327 +87.043808 2.083289 +97.072067 8.688382 +98.090714 0.279382 +106.972321 0.079299 +113.047028 55.637081 +114.026199 14.117858 +114.982117 100 +115.954376 2.74756 +116.99942 0.252626 +117.90625 0.369692 +131.01088 1.882986 +140.965042 13.784874 +142.032684 2.29147 +144.124069 0.514193 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 +# InChIKey = RJKFOVLPORLFTN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 168.14379999999574 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.400000 +# NumPeaks = 318 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +31.3 0.024929 +37.400002 0.00831 +38.599998 0.00831 +38.799999 0.01662 +39.049999 0.066478 +39.316666 0.049859 +39.65 0.01662 +40 0.024929 +41.049515 1.711817 +43.067299 14.891142 +44.599998 0.00831 +44.799999 0.041549 +45.200001 0.049859 +45.400002 0.033239 +46.599998 0.00831 +49.900002 0.01662 +50.25 0.01662 +50.599998 0.00831 +51.260001 0.041549 +51.700001 0.00831 +51.900002 0.033239 +53.067999 0.415489 +55.094942 5.750374 +56.599998 0.049859 +57.263636 0.365631 +57.599998 0.01662 +57.799999 0.00831 +58.099998 0.00831 +58.599998 0.00831 +59.200001 0.033239 +59.400002 0.01662 +60.900002 0.00831 +62.900002 0.00831 +63.200001 0.00831 +63.700001 0.00831 +64 0.01662 +64.199997 0.024929 +65.110345 0.963936 +67.132625 9.780622 +69.102162 9.223866 +71.088976 2.110686 +72 0.00831 +72.25 0.01662 +73.099998 0.024929 +73.400002 0.00831 +73.599998 0.00831 +74.699997 0.01662 +75.199997 0.01662 +77.084335 5.251787 +79.055759 44.590327 +81.111483 36.471664 +83.108505 6.838956 +85.094873 0.648164 +86.049999 0.01662 +86.300003 0.00831 +86.800003 0.00831 +87.149998 0.01662 +88 0.00831 +88.5 0.00831 +89.699997 0.066478 +91.060606 13.162706 +93.128807 8.077115 +93.93656 0.77281 +95.085159 11.758351 +97.117201 100 +99.200001 0.033239 +100.800003 0.00831 +101.099998 0.00831 +101.300003 0.00831 +101.549999 0.01662 +102.074999 0.033239 +102.400002 0.041549 +103.114999 0.332392 +105.080188 9.730763 +107.066721 5.093901 +109.086652 68.605617 +110.300003 0.058169 +110.956522 0.191125 +113.099998 0.00831 +113.300003 0.00831 +113.75 0.033239 +114.149998 0.01662 +115.203843 0.216055 +117.102941 1.695197 +119.1 3.564899 +121.163941 2.235333 +121.759999 0.124647 +123.093684 6.31544 +123.800003 0.01662 +124.300003 0.00831 +124.950001 0.01662 +125.400002 0.00831 +126.300003 0.00831 +128.214505 1.088582 +129.084393 1.437593 +130.232307 0.540136 +131.170849 2.251953 +132.025002 0.066478 +133.113335 0.997175 +133.800003 0.01662 +135.000001 0.199435 +135.300003 0.132957 +136.25 0.01662 +136.899994 0.074788 +137.280002 0.083098 +138.600006 0.00831 +139.050003 0.01662 +139.5 0.01662 +139.800003 0.024929 +141.133333 0.39887 +142.047695 0.540136 +143.098485 1.096892 +144.158329 0.498587 +145.155758 1.371115 +145.899994 0.041549 +146.199997 0.033239 +147.147728 0.365631 +148.199999 0.216055 +149.168571 0.290843 +151.199997 0.033239 +151.600006 0.00831 +152 0.024929 +153.162498 0.132957 +154.100006 0.091408 +154.474998 0.033239 +155.083825 0.565066 +156.065001 0.332392 +157.135484 0.515207 +158.157142 0.116337 +159.129631 0.448729 +159.800003 0.00831 +160.174999 0.033239 +161.14445 0.149576 +161.800003 0.024929 +162 0.01662 +162.300003 0.024929 +163.016668 0.099717 +165 0.074788 +165.299999 0.157886 +166.100006 0.033239 +166.300003 0.01662 +166.600006 0.00831 +167.103124 0.265913 +168.311764 0.141266 +169.209999 0.166196 +170.228572 0.116337 +171.14 0.415489 +171.800003 0.00831 +172.349998 0.066478 +172.699997 0.049859 +173.286666 0.249294 +174.259998 0.083098 +175.300003 0.041549 +175.800003 0.01662 +176.300003 0.00831 +177.099998 0.066478 +178 0.049859 +178.550003 0.01662 +179.108339 0.099717 +180.177778 0.074788 +180.525002 0.033239 +181.234782 0.191125 +181.800003 0.00831 +182.100006 0.074788 +182.466665 0.049859 +182.899994 0.058169 +183.16667 0.149576 +184.199997 0.049859 +185.041669 0.099717 +186 0.01662 +186.399994 0.00831 +187 0.041549 +187.399994 0.049859 +187.600006 0.01662 +187.899994 0.01662 +188.150002 0.01662 +188.399994 0.01662 +189.199997 0.01662 +191.199997 0.024929 +191.5 0.00831 +192.300003 0.01662 +192.550003 0.01662 +193.199997 0.074788 +193.699997 0.00831 +193.899994 0.024929 +194.700002 0.099717 +195.200002 0.149576 +195.899994 0.024929 +196.300003 0.033239 +197.100006 0.058169 +198 0.01662 +198.199997 0.00831 +198.399994 0.024929 +198.600006 0.024929 +199.300003 0.083098 +200.266668 0.049859 +200.800003 0.00831 +201.399994 0.024929 +202 0.041549 +202.199997 0.041549 +202.416662 0.049859 +203.399994 0.01662 +204.699997 0.00831 +205 0.01662 +205.300003 0.00831 +205.800003 0.00831 +206.100001 0.024929 +206.849998 0.01662 +207.199997 0.01662 +207.5 0.049859 +207.899994 0.024929 +208.100006 0.024929 +208.399999 0.024929 +208.849998 0.01662 +209.100006 0.049859 +209.75 0.01662 +210.100006 0.024929 +210.399994 0.00831 +210.899994 0.01662 +211.199997 0.01662 +211.699997 0.00831 +211.899994 0.01662 +212.399994 0.00831 +212.899994 0.01662 +213.100006 0.024929 +213.399994 0.024929 +214.100006 0.00831 +215 0.074788 +215.342856 0.116337 +215.800003 0.00831 +216.100006 0.00831 +216.399994 0.01662 +216.800003 0.00831 +217.349998 0.01662 +218.699997 0.00831 +219 0.00831 +219.300003 0.00831 +220.399994 0.00831 +220.75 0.01662 +221.100001 0.024929 +221.449997 0.01662 +223.166667 0.049859 +224 0.01662 +224.199997 0.00831 +225 0.01662 +225.600006 0.01662 +225.849998 0.01662 +226.100006 0.01662 +226.371427 0.058169 +227.275002 0.033239 +227.5 0.00831 +228.200001 0.066478 +229.050001 0.049859 +229.600006 0.00831 +230.199997 0.00831 +230.600006 0.00831 +230.899994 0.033239 +231.199997 0.01662 +231.399994 0.00831 +235.150002 0.01662 +235.399994 0.01662 +236.050003 0.01662 +236.399994 0.00831 +237.200002 0.024929 +237.5 0.00831 +237.899994 0.00831 +238.199997 0.00831 +238.600006 0.01662 +238.800003 0.00831 +239.050003 0.033239 +239.449997 0.033239 +239.899994 0.00831 +241.199997 0.01662 +241.949997 0.01662 +242.199997 0.01662 +242.399994 0.00831 +242.600006 0.00831 +243 0.00831 +243.199997 0.00831 +243.399994 0.024929 +244.150002 0.01662 +249 0.00831 +249.199997 0.00831 +251 0.00831 +252.399994 0.00831 +253 0.01662 +253.600001 0.024929 +254.399994 0.00831 +254.983332 0.049859 +255.449997 0.01662 +255.800003 0.00831 +256.200012 0.00831 +257.299988 0.01662 +258 0.00831 +258.299988 0.01662 +259.399994 0.024929 +260.600006 0.049859 +262.5 0.01662 +263.5 0.00831 +266.799988 0.00831 +267.399994 0.00831 +269.299988 0.00831 +270.200012 0.00831 +270.899994 0.00831 +271.100006 0.024929 +271.5 0.00831 +272.700012 0.00831 +281.100006 0.00831 +281.299988 0.00831 +282.899994 0.01662 +283.200012 0.00831 +283.399994 0.00831 +283.600006 0.00831 +284.550003 0.01662 +287 0.01662 +297.399994 0.01662 +299 0.00831 +300.700012 0.00831 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 175 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +61.200001 0.000775 +66.199997 0.000775 +66.699997 0.000775 +67.049999 0.003098 +67.900002 0.000775 +68.800003 0.001549 +69.199997 0.000775 +77.900002 0.000775 +78.800003 0.003873 +79.033333 0.004648 +79.699997 0.000775 +80.099998 0.002324 +81.091228 0.088303 +82.199997 0.000775 +82.400002 0.001549 +83.062499 0.006197 +83.300003 0.004648 +84.900002 0.000775 +85.199997 0.001549 +90.099998 0.001549 +91.107998 0.019365 +91.850002 0.001549 +92.400002 0.003098 +93.100001 0.023238 +93.599998 0.000775 +93.900002 0.000775 +95.075714 0.108442 +95.699997 0.000775 +96.574999 0.003098 +97 0.004648 +97.5 0.003873 +99.400002 0.000775 +103.099998 0.000775 +103.699997 0.001549 +105.054436 0.192098 +105.900002 0.000775 +106.099998 0.002324 +107.000001 0.083655 +107.950001 0.001549 +108.400002 0.003098 +109.052577 0.075135 +110.5 0.000775 +110.900002 0.004648 +111.199998 0.003873 +111.850002 0.001549 +115.549999 0.001549 +117.110525 0.029434 +118 0.002324 +119.248571 0.054221 +120.049999 0.003098 +120.300003 0.003873 +121.05484 0.120061 +122.199997 0.001549 +123.008065 0.048024 +123.699997 0.000775 +124.699997 0.000775 +125.400002 0.003098 +125.599998 0.000775 +126.599998 0.000775 +128.5 0.000775 +129.022224 0.006971 +129.699997 0.001549 +130 0.003098 +131.168033 0.0945 +131.699997 0.002324 +132.300003 0.002324 +133.152526 0.153368 +135.113924 0.122385 +137.100006 0.026336 +138.899994 0.000775 +140.399994 0.000775 +140.800003 0.000775 +141.899994 0.001549 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+273.299988 0.000775 + +# SampleName = Campesterol +# InChI = InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = SGNBVLSWZMBQTH-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.400000 +# NumPeaks = 295 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +39.299999 0.013249 +40.400002 0.013249 +40.9 0.052994 +41.400002 0.039746 +42.5 0.026497 +42.971429 0.18548 +51 0.013249 +52.400002 0.013249 +53.1 0.039746 +53.599998 0.013249 +54.099998 0.052994 +55.1 0.834658 +55.799999 0.026497 +57.177202 5.113937 +58.099998 0.013249 +64.350002 0.026497 +65 0.039746 +65.5 0.013249 +65.900002 0.039746 +66.370002 0.132485 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13.169051 +274.299988 0.026497 +274.600006 0.013249 +275.327514 2.503975 +276.200012 0.013249 +277.600006 0.013249 +277.799988 0.013249 +280.200012 0.013249 +281.299988 0.013249 +283.299988 0.039746 +283.5 0.026497 +283.899994 0.013249 +284.100006 0.026497 +284.439996 0.066243 +285.242245 1.536831 +286.587505 0.105988 +287.377432 6.399046 +288.899994 0.052994 +289.5 0.18548 +290 0.026497 +292.100006 0.013249 +297.5 0.052994 +298.299988 0.013249 +299.311464 2.080021 +300.050003 0.079491 +300.349991 0.026497 +301.418182 9.326974 +302.299988 0.013249 +303.299988 0.013249 +303.550003 0.026497 +303.799988 0.013249 +309.100006 0.013249 +310.100006 0.013249 +311.200012 0.026497 +312.374992 0.052994 +312.700012 0.039746 +313.3663 1.218866 +315.395121 0.54319 +319 0.013249 +320.200012 0.026497 +323.299988 0.013249 +325.100006 0.013249 +325.700012 0.013249 +326.100006 0.013249 +326.5 0.052994 +327.385818 1.868045 +339.700012 0.026497 +340.349991 0.026497 +340.600006 0.013249 +341.537502 0.317965 +342.399994 0.013249 +350.899994 0.013249 +351.100006 0.039746 +353.600006 0.013249 +354 0.013249 +354.299988 0.026497 +354.5 0.013249 +354.700012 0.013249 +355 0.013249 +355.583338 0.079491 +355.899994 0.039746 +365.5 0.039746 +365.899994 0.026497 +367.299988 0.013249 +368 0.066243 +368.200012 0.039746 +368.5 0.132485 +368.899994 0.026497 +375.399994 0.013249 +380.349991 0.026497 +381 0.026497 +381.200012 0.066243 +381.799998 0.119237 +383.469052 100 +384.449997 0.105988 +385 0.013249 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 +# InChIKey = RJKFOVLPORLFTN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 168.14379999999574 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.400000 +# NumPeaks = 345 +# MolecularFingerPrint = 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0.004039 +315.299988 0.008079 +315.5 0.004039 + +# SampleName = Genistein +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +# InChIKey = TZBJGXHYKVUXJN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 139.90058000001682 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.200000 +# NumPeaks = 85 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +74.800003 0.005166 +82.900002 0.005166 +88 0.005166 +90.599998 0.005166 +90.800003 0.005166 +104.300003 0.005166 +105.900002 0.005166 +106.5 0.005166 +116.900002 0.005166 +125.5 0.005166 +130.100006 0.005166 +133.300003 0.010332 +135 0.010332 +143.100006 0.010332 +144.800003 0.005166 +145.199997 0.005166 +149 0.020664 +149.199997 0.005166 +149.699997 0.005166 +152.5 0.005166 +153 0.020664 +153.399994 0.005166 +155.399994 0.010332 +157.100006 0.005166 +158.899994 0.010332 +160.600006 0.005166 +161.300003 0.005166 +164.799998 0.015498 +173.399994 0.005166 +176.899994 0.005166 +177.300003 0.005166 +178.899994 0.010332 +179.300003 0.005166 +180 0.005166 +182.899994 0.005166 +183.300003 0.005166 +185.349998 0.010332 +186.699997 0.005166 +187 0.005166 +193.199997 0.010332 +193.5 0.005166 +196.399994 0.005166 +196.800003 0.005166 +197.050003 0.030997 +198.899994 0.005166 +199.300003 0.005166 +200.100006 0.005166 +200.949997 0.010332 +202.800003 0.005166 +203.600006 0.005166 +206.800003 0.005166 +207.199997 0.005166 +210.800003 0.015498 +211.199997 0.010332 +212 0.005166 +212.5 0.005166 +215.003333 0.154983 +218.300003 0.005166 +221.199997 0.005166 +221.600006 0.005166 +224.849998 0.010332 +225.100006 0.005166 +225.300003 0.005166 +225.600006 0.005166 +226.199997 0.005166 +226.799998 0.015498 +227.199997 0.005166 +229.300003 0.005166 +229.5 0.005166 +235.100006 0.005166 +239.154545 0.113654 +241.300003 0.005166 +243.094595 0.191145 +251.699997 0.005166 +252.300003 0.005166 +253.260714 0.144651 +254.300003 0.005166 +256.200012 0.005166 +257.5 0.005166 +268.399994 0.005166 +268.799998 0.015498 +271.101798 100 +272.449997 0.030997 +277.600006 0.005166 +286.5 0.005166 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 212 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.5 0.001 +38.799999 0.001 +39 0.001 +39.799999 0.001 +40.700001 0.001 +41 0.002 +41.35 0.003999 +42.799999 0.002 +43.25 0.002 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0.001 +164.399994 0.001 +165 0.001 +165.349998 0.002 +166.100006 0.001 +166.699997 0.001 +167 0.002 +167.199997 0.002 +167.449997 0.002 +168.150002 0.002 +168.899994 0.005999 +169.174999 0.007999 +169.459998 0.009998 +171.12798 0.964846 +173.196111 5.090186 +174.007693 0.025996 +175.182074 1.455767 +177.231556 0.468925 +180.300003 0.001 +180.600006 0.001 +180.950001 0.003999 +181.300003 0.003 +182.100006 0.002 +182.399994 0.001 +183.100006 0.012998 +185.171054 2.825548 +187.167014 1.727724 +189.20939 2.342625 +190.399994 0.001 +191.100006 0.002 +192 0.001 +193.800003 0.001 +194.100006 0.001 +194.300003 0.001 +195.012501 0.007999 +195.3375 0.007999 +195.699997 0.001 +196.025002 0.003999 +196.600006 0.004999 +197.195831 0.095985 +199.208533 6.023036 +201.189789 4.073348 +202.800003 0.001 +203.899994 0.001 +207.800003 0.001 +208.25 0.002 +208.800003 0.001 +209 0.003 +209.259998 0.004999 +209.699997 0.001 +210.100001 0.003 +211 0.010998 +211.236363 0.021996 +211.959998 0.009998 +213.225299 1.833707 +214.279999 0.049992 +216.600006 0.001 +219 0.002 +219.199997 0.003 +219.800003 0.001 +222.050003 0.002 +222.300003 0.001 +223.239998 0.019997 +223.899994 0.001 +224.199997 0.001 +224.650002 0.003999 +225.033335 0.023996 +225.300003 0.009998 +226.189815 0.107983 +227.240181 0.885858 +234.75 0.002 +235.699997 0.001 +236.100006 0.001 +236.800003 0.001 +237 0.010998 +238.150002 0.002 +239.225002 0.007999 +240.282308 0.129979 +241.199997 0.001 +241.699997 0.001 +247.899994 0.001 +248.300003 0.002 +249.5 0.001 +249.699997 0.003 +250.800003 0.002 +251.25 0.005999 +251.899994 0.003999 +252.430772 0.012998 +253.425001 0.119981 +255.318233 100 +257.200012 0.002 +257.399994 0.003 +257.600006 0.001 +271.799988 0.001 + +# SampleName = Progesterone +# InChI = InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 +# InChIKey = RJKFOVLPORLFTN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 168.14379999999574 +# MSLevel = MS2 +# IonizedPrecursorMass = 315.400000 +# NumPeaks = 271 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100001010101011010110001100111000000000000000000000000000 +57.200001 0.001361 +69.099998 0.002721 +79.099998 0.001361 +79.5 0.001361 +80.699997 0.002721 +81.300003 0.002721 +82.599998 0.002721 +82.900002 0.005442 +83.300003 0.004082 +84 0.001361 +84.599998 0.001361 +84.900002 0.008163 +90.800003 0.001361 +91.400002 0.001361 +93.099998 0.004082 +93.300003 0.002721 +94.799999 0.005442 +95.183331 0.008163 +95.599998 0.008163 +97.090032 0.873493 +97.850002 0.005442 +98.199997 0.001361 +98.5 0.001361 +99.099998 0.001361 +105.099998 0.004082 +105.5 0.002721 +106.866669 0.008163 +109.087667 0.507497 +109.699997 0.001361 +111.149998 0.002721 +111.400002 0.001361 +113.149998 0.002721 +115 0.001361 +119.225 0.010885 +119.599998 0.002721 +120.800003 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0.002721 +235.300003 0.001361 +237.300003 0.019048 +237.899994 0.001361 +238.399994 0.001361 +238.699997 0.010885 +239.274468 0.127895 +240.399994 0.001361 +241.244444 0.171433 +242.899994 0.001361 +243.299995 0.005442 +243.600006 0.004082 +244.199997 0.001361 +244.399994 0.001361 +245.157145 0.095241 +246.100006 0.001361 +250.300003 0.002721 +250.5 0.001361 +250.974998 0.010885 +251.475002 0.021769 +253.263638 0.119731 +254.399994 0.001361 +255.258065 0.337424 +256.200012 0.004082 +256.5 0.004082 +257.273328 0.040817 +258.799988 0.004082 +259.200012 0.005442 +259.600006 0.002721 +264.299988 0.001361 +265.299988 0.001361 +267.100006 0.001361 +267.5 0.001361 +267.799988 0.001361 +268 0.001361 +269.200012 0.020409 +270.200012 0.001361 +270.5 0.001361 +270.700012 0.001361 +271.193101 0.039457 +272 0.001361 +272.299988 0.002721 +272.5 0.004082 +273.33028 0.193203 +274.299988 0.001361 +277 0.001361 +277.200012 0.002721 +277.799988 0.001361 +278.299988 0.001361 +278.600006 0.004082 +279.267565 0.402732 +282 0.002721 +282.299988 0.002721 +282.799988 0.002721 +283.071433 0.009524 +283.449997 0.002721 +283.899994 0.001361 +284.100006 0.001361 +285.200012 0.001361 +286.799988 0.004082 +287.299988 0.004082 +287.600006 0.002721 +293 0.001361 +295.200012 0.005442 +295.5 0.002721 +295.700012 0.001361 +297.275163 1.676236 +298.100006 0.002721 +298.299988 0.001361 +299.799988 0.001361 +300.650009 0.002721 +305.700012 0.001361 +306.399994 0.001361 +309.5 0.001361 +310.299988 0.001361 +310.550003 0.002721 +311 0.001361 +311.299988 0.002721 +311.700012 0.001361 +312 0.002721 +312.200012 0.004082 +313.216675 0.02449 +315.284301 100 +316.650009 0.021769 +317.200012 0.001361 +317.399994 0.002721 +319 0.008163 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 216 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.450001 0.025502 +39.0625 0.102008 +41.107675 2.907236 +41.925001 0.025502 +43.103603 1.415365 +44.799999 0.006376 +45.200001 0.006376 +49.85 0.012751 +50.299999 0.006376 +50.5 0.019127 +50.700001 0.019127 +50.957144 0.089257 +53.071053 1.453618 +55.082431 25.329933 +56.23125 0.102008 +57.102778 0.459037 +57.799999 0.006376 +58.5 0.006376 +58.700001 0.006376 +59 0.006376 +61.299999 0.012751 +61.900002 0.006376 +62.65 0.012751 +63.099998 0.012751 +63.299999 0.006376 +63.5 0.006376 +65.090625 3.264265 +67.118251 55.26299 +69.119021 8.983105 +70.5 0.006376 +71.099998 0.019127 +71.400002 0.012751 +72.800003 0.006376 +73.350002 0.012751 +73.75 0.012751 +74.025 0.025502 +74.450001 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9.735416 +173.186473 4.807141 +174.233332 0.038253 +174.600006 0.031878 +175.300003 0.108384 +176.100006 0.006376 +176.899994 0.006376 +177.100006 0.012751 +177.399994 0.012751 +177.849998 0.012751 +178.150002 0.012751 +178.399994 0.006376 +178.766663 0.038253 +179.25 0.025502 +179.974998 0.025502 +180.300003 0.012751 +181.144001 0.318776 +182.284209 0.484539 +183.179847 2.499203 +185.176316 7.75263 +186.208696 0.733185 +187.158975 0.994581 +188.399994 0.019127 +189.244999 0.255021 +189.699997 0.012751 +190.699997 0.012751 +191.399994 0.006376 +192.825001 0.025502 +193.199997 0.012751 +193.399994 0.012751 +193.899994 0.012751 +194.100006 0.031878 +194.399994 0.012751 +194.699997 0.006376 +195.160715 0.178515 +196.409998 0.12751 +197.189928 1.772394 +198.18868 0.675805 +199.211125 5.043035 +200.127501 0.510041 +201.093105 0.36978 +202 0.006376 +203.600006 0.006376 +206.300003 0.006376 +207.300003 0.019127 +208.100006 0.006376 +208.5 0.006376 +208.699997 0.006376 +209.050003 0.038253 +209.300003 0.006376 +209.650002 0.012751 +209.899994 0.031878 +210.199997 0.019127 +211.190955 1.268728 +212.285002 0.12751 +213.272438 0.809691 +214.191664 0.076506 +214.558337 0.076506 +219.800003 0.006376 +220 0.006376 +221.050003 0.012751 +221.899994 0.006376 +222.849998 0.012751 +223.399994 0.044629 +224.150002 0.025502 +224.449997 0.025502 +225.219643 1.428116 +226.130062 1.039209 +227.249999 0.382531 +236.199997 0.006376 +236.899994 0.006376 +237.699997 0.012751 +238.600006 0.006376 +239.277778 0.114759 +240.411106 0.114759 +252.300003 0.006376 +252.5 0.006376 +252.800003 0.012751 +253.199997 0.031878 +254.100006 0.012751 +255.289473 0.726809 +257.100006 0.006376 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.400000 +# NumPeaks = 269 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +38.099998 0.008961 +38.299999 0.008961 +39.035715 0.250919 +39.799999 0.026884 +41.125 2.688413 +43.078846 0.931983 +43.900002 0.008961 +45.200001 0.026884 +47.200001 0.008961 +47.400002 0.008961 +49.799999 0.035846 +50.799999 0.089614 +51.149999 0.394301 +52.037499 0.071691 +53.115979 1.738507 +55.063688 12.536966 +56 0.035846 +56.299999 0.017923 +56.700001 0.035846 +56.912501 0.071691 +58.299999 0.008961 +59.099998 0.008961 +59.900002 0.008961 +61.200001 0.008961 +61.85 0.017923 +62.400002 0.026884 +62.789999 0.089614 +63.123077 0.232996 +65.0987 6.891299 +67.129234 10.054664 +69.112346 0.725871 +69.800003 0.008961 +70.900002 0.008961 +71.099998 0.008961 +73.199997 0.008961 +73.900002 0.017923 +74.099998 0.035846 +74.96875 0.143382 +77.066014 42.136392 +79.060644 50.094094 +81.102956 6.971951 +82.400002 0.017923 +83.049999 0.053768 +83.300003 0.026884 +85 0.017923 +86.199997 0.008961 +86.400002 0.008961 +86.699997 0.008961 +86.900002 0.026884 +87.099998 0.008961 +87.300003 0.008961 +87.599998 0.017923 +88 0.026884 +88.410001 0.089614 +89.176191 0.752756 +91.067337 90.922126 +93.130128 6.989874 +94.091411 2.921409 +95.086737 3.378439 +96 0.008961 +96.699997 0.008961 +97.400002 0.008961 +98 0.008961 +98.599998 0.008961 +99.199997 0.008961 +99.900002 0.017923 +101.049999 0.179228 +103.078208 22.905278 +105.063474 100 +107.046383 19.822565 +108.074999 0.035846 +108.5 0.026884 +108.880001 0.089614 +109.5 0.035846 +111.699997 0.008961 +111.975 0.035846 +112.25 0.035846 +112.5 0.035846 +112.900002 0.06273 +115.071024 44.905457 +116.137438 19.867372 +117.091265 7.079487 +118.184848 1.478627 +119.079785 4.16704 +120.300003 0.116498 +121.083186 2.025271 +121.699997 0.017923 +121.900002 0.008961 +122.099998 0.008961 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+210.9 0.125459 +211.300003 0.035846 +211.5 0.026884 +212 0.008961 +213.300003 0.008961 +213.550003 0.017923 +214.399994 0.017923 +214.699997 0.026884 +215.036366 0.19715 +215.300003 0.116498 +216.033333 0.107537 +216.399994 0.044807 +217.137838 0.331571 +218.083337 0.32261 +219.102027 1.326284 +220.197368 0.681065 +221.077273 1.577202 +222.105555 0.32261 +223.152831 0.474953 +223.949997 0.017923 +224.199997 0.008961 +224.424995 0.035846 +224.899994 0.008961 +225.199997 0.017923 +225.399994 0.017923 +225.800003 0.017923 +226.25 0.017923 +227.300003 0.026884 +227.949997 0.017923 +228.300003 0.008961 +228.600006 0.008961 +228.800003 0.008961 +229.100006 0.017923 +229.300003 0.008961 +230 0.017923 +230.449997 0.017923 +230.927268 0.098575 +231.899994 0.044807 +232.100006 0.044807 +233.01579 0.340532 +234.266668 0.161305 +235.233332 0.806524 +236.233332 0.268841 +236.924995 0.035846 +237.199997 0.035846 +237.474998 0.035846 +238.399994 0.008961 +241 0.008961 +242.899994 0.017923 +243.800003 0.008961 +244.699997 0.008961 +245.100006 0.017923 +245.399994 0.035846 +246 0.008961 +246.25 0.017923 +247.222222 0.080652 +248.1 0.06273 +248.399994 0.017923 +249.121433 0.125459 +249.399994 0.053768 +250.100001 0.053768 +250.800003 0.017923 +251 0.008961 +251.199997 0.035846 +257.299988 0.008961 +259.399994 0.008961 +259.600006 0.008961 +260 0.008961 +260.299988 0.008961 +260.899994 0.008961 +261.100006 0.017923 +261.371421 0.06273 +262.650009 0.035846 +263.200008 0.06273 +264 0.017923 +264.25 0.035846 +264.5 0.008961 +265.399994 0.017923 +276.200012 0.008961 +277.700012 0.017923 +279 0.017923 +279.5 0.008961 + +# SampleName = Ergosterol +# InChI = InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = DNVPQKQSNYMLRS-IADRVFCVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 379.400000 +# NumPeaks = 327 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +39.200001 0.013862 +40.200001 0.013862 +40.400002 0.013862 +40.900002 0.06931 +41.15 0.083172 +41.400002 0.041586 +42.200001 0.013862 +42.799999 0.083172 +43 0.055448 +43.450001 0.027724 +50.900002 0.013862 +53.099998 0.027724 +53.450001 0.027724 +53.900002 0.013862 +54.299999 0.013862 +55.028572 0.582201 +55.700001 0.041586 +56 0.152481 +57.092461 6.251733 +57.799999 0.055448 +58.5 0.055448 +63.200001 0.013862 +64.900002 0.027724 +65.099998 0.013862 +65.400002 0.027724 +66.199997 0.027724 +67.15 1.108955 +69.112106 38.702523 +70.300003 0.124757 +71.059017 1.691156 +72.099998 0.027724 +77.099998 0.055448 +77.300003 0.055448 +77.800003 0.013862 +78 0.041586 +78.400002 0.055448 +78.800003 0.194067 +79.109522 0.291101 +79.699997 0.06931 +81.099242 7.319102 +83.120759 12.420294 +85.025 1.108955 +85.300003 0.485168 +89.900002 0.013862 +90.957144 0.582201 +91.599998 0.041586 +93.085276 2.259495 +95.04922 9.772664 +97.151151 3.00804 +98.400002 0.013862 +98.699997 0.027724 +98.900002 0.055448 +99.300003 0.055448 +100.300003 0.013862 +100.5 0.013862 +101.900002 0.013862 +102.400002 0.027724 +103.199997 0.027724 +103.800003 0.013862 +104.099998 0.041586 +105.04 2.772387 +107.073377 8.538952 +107.840001 0.207929 +109.104828 6.889382 +110.066666 0.083172 +111.071929 1.580261 +112.099998 0.027724 +112.599998 0.013862 +113.25 0.055448 +114.300003 0.013862 +114.850002 0.027724 +115.350002 0.027724 +115.950001 0.055448 +117.191303 0.637649 +117.900002 0.041586 +118.137498 0.110895 +119.097107 3.354588 +121.122384 5.697255 +123.079661 4.907125 +125.149862 5.004159 +125.900002 0.013862 +127.050001 0.083172 +127.5 0.013862 +128 0.055448 +129.107502 0.554477 +131.159574 2.606044 +131.775002 0.055448 +133.153044 6.37649 +133.962498 0.110895 +135.136692 3.853618 +136 0.041586 +137.16 1.524813 +138.899994 0.041586 +139.166672 0.083172 +140.699997 0.027724 +141.145456 0.304963 +142 0.110895 +143.068645 3.271417 +145.128275 16.079845 +147.164142 8.233989 +147.971427 0.097034 +148.300003 0.097034 +149.198668 4.158581 +150.300003 0.055448 +151.080644 0.85944 +152.199997 0.013862 +152.699997 0.027724 +153.199997 0.013862 +153.449997 0.027724 +154 0.06931 +154.399994 0.041586 +155.040002 0.277239 +155.300003 0.152481 +155.683332 0.083172 +157.135803 4.491267 +159.126939 13.584696 +161.163255 5.960632 +161.937496 0.110895 +163.173437 3.548655 +164.300003 0.013862 +165.199999 0.720821 +166 0.027724 +166.349998 0.027724 +167.699997 0.027724 +168.399994 0.013862 +168.869997 0.277239 +169.191304 0.318825 +171.071885 4.338786 +171.983332 0.083172 +173.168585 6.265595 +173.800003 0.055448 +175.186399 3.465484 +177.263541 2.661492 +179.330262 1.053507 +180 0.013862 +180.849998 0.083172 +181.100006 0.027724 +181.399994 0.055448 +182.1 0.138619 +183.214569 2.093152 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0.027724 +278.299988 0.013862 +279.340002 0.138619 +281.317794 3.271417 +283.322929 4.352648 +285.316667 1.829775 +286.899994 0.013862 +287.133341 0.083172 +287.399994 0.013862 +287.700012 0.027724 +289 0.013862 +289.600006 0.013862 +290.849991 0.027724 +291.100006 0.041586 +292.349991 0.027724 +292.700012 0.013862 +293.016668 0.083172 +293.399994 0.055448 +294 0.055448 +295.327423 15.719434 +296.200012 0.013862 +296.399994 0.041586 +297.242106 1.843637 +297.602387 0.582201 +298.25 0.027724 +298.600006 0.027724 +299 0.06931 +299.377772 0.249515 +301.100006 0.013862 +301.299988 0.013862 +301.899994 0.013862 +303.299988 0.013862 +305.899994 0.013862 +306.600006 0.013862 +307.16251 0.110895 +309.358207 12.836152 +310.483332 0.083172 +310.799988 0.013862 +311.261536 0.36041 +312.100006 0.041586 +312.299988 0.013862 +312.75 0.027724 +313 0.013862 +313.200012 0.041586 +313.600006 0.06931 +314.700012 0.013862 +315.100006 0.013862 +317.949997 0.027724 +318.799988 0.013862 +319 0.041586 +319.399994 0.041586 +319.899994 0.013862 +320.299988 0.013862 +321.200003 0.194067 +323.348347 3.354588 +324.150009 0.083172 +324.799988 0.027724 +325.100006 0.027724 +325.324989 0.055448 +325.600006 0.041586 +325.849991 0.027724 +331 0.013862 +332 0.013862 +333.100006 0.013862 +333.399994 0.041586 +335.299998 0.083172 +335.899994 0.083172 +336.333336 0.332686 +337.410123 1.095093 +346.700012 0.027724 +346.899994 0.027724 +347.299988 0.027724 +347.600006 0.013862 +349.200012 0.027724 +349.5 0.027724 +350.200012 0.027724 +350.399994 0.013862 +351.360606 0.914888 +361.399994 0.055448 +362.299988 0.013862 +363 0.013862 +363.200012 0.013862 +363.700012 0.013862 +364.388882 0.249515 +373.700012 0.013862 +376.600006 0.013862 +377 0.013862 +377.733341 0.124757 +379.430884 100 +380.299988 0.083172 +380.5 0.041586 + +# SampleName = Ergosterol +# InChI = InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = DNVPQKQSNYMLRS-IADRVFCVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 379.300000 +# NumPeaks = 351 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +40.799999 0.008207 +41 0.016415 +43.299999 0.008207 +54.450001 0.016415 +54.799999 0.008207 +55 0.016415 +55.299999 0.016415 +55.700001 0.008207 +55.900002 0.016415 +57.14569 0.952068 +57.799999 0.008207 +58 0.008207 +66.450001 0.016415 +67.140625 0.26264 +68.099998 0.041037 +69.127465 4.661852 +69.900002 0.03283 +70.350002 0.016415 +70.985715 0.114905 +77.300003 0.016415 +78.900002 0.024622 +79.199997 0.016415 +79.400002 0.008207 +81.02766 0.385752 +83.090722 1.592252 +83.800003 0.008207 +84.350002 0.03283 +84.599998 0.016415 +84.800003 0.024622 +85.099998 0.041037 +85.350002 0.06566 +87.099998 0.008207 +90.599998 0.024622 +90.866669 0.049245 +91.149998 0.049245 +92.099998 0.008207 +92.599998 0.016415 +93.074999 0.13132 +93.775002 0.03283 +94.350002 0.06566 +95.071223 1.14084 +96 0.008207 +96.400002 0.024622 +97.140678 0.484242 +97.699997 0.008207 +98.199997 0.008207 +98.950001 0.016415 +99.300003 0.008207 +99.5 0.016415 +104 0.008207 +105.073914 0.188772 +105.724998 0.03283 +106 0.024622 +107.002083 0.787919 +109.119607 0.837163 +110.88788 0.270847 +112.900002 0.008207 +113.350002 0.03283 +114.5 0.008207 +116 0.008207 +116.599998 0.008207 +117.300003 0.016415 +118 0.008207 +118.199997 0.024622 +118.400002 0.016415 +119.104346 0.377544 +119.699997 0.008207 +120.199997 0.008207 +121.015094 0.434997 +121.330558 0.295469 +121.800003 0.008207 +123.107 0.820749 +124 0.073867 +125.127206 6.697308 +125.900002 0.008207 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0.008207 +164.300003 0.008207 +165.216666 0.295469 +166.899994 0.008207 +167.100006 0.008207 +167.899994 0.008207 +168.899994 0.049245 +169.300003 0.024622 +169.600006 0.008207 +170 0.008207 +170.580005 0.082075 +171.089284 0.459619 +171.800003 0.016415 +173.171249 1.313198 +173.800003 0.016415 +174.150002 0.016415 +175.216668 0.492449 +176.100006 0.024622 +176.800003 0.090282 +177.196295 0.443204 +178.300003 0.008207 +179.199997 0.13132 +180.600006 0.016415 +181.25 0.03283 +181.699997 0.008207 +182.399994 0.008207 +182.766668 0.049245 +183.155557 0.147735 +183.800003 0.016415 +184.174999 0.03283 +185.166893 1.214708 +187.157898 0.779711 +189.1625 0.393959 +191.181133 0.434997 +192 0.008207 +192.300003 0.008207 +192.5 0.016415 +193.369997 0.16415 +195.300003 0.016415 +195.5 0.016415 +195.899994 0.008207 +196.100006 0.008207 +196.699997 0.041037 +197.166666 0.393959 +198 0.024622 +198.262501 0.06566 +199.205883 2.232436 +201.241256 1.830269 +203.265625 0.26264 +205.279999 0.328299 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0.016415 +249.699997 0.008207 +250.399994 0.008207 +251.362497 0.06566 +252.199997 0.106697 +253.281889 6.344386 +254 0.106697 +254.432788 0.500657 +255.284809 1.296783 +255.899994 0.008207 +256.299988 0.008207 +256.5 0.008207 +256.700012 0.024622 +257.308334 0.19698 +258.600006 0.008207 +259.200012 0.057452 +259.518183 0.090282 +260.550003 0.016415 +260.899994 0.024622 +261.600006 0.03283 +265 0.008207 +265.25 0.016415 +265.5 0.008207 +265.700012 0.008207 +266 0.008207 +267.283053 0.968483 +268 0.016415 +268.399994 0.024622 +269.302779 1.181878 +270.449997 0.03283 +271.324804 1.058766 +272.5 0.008207 +273.344445 0.147735 +274.399994 0.008207 +277.200012 0.008207 +277.5 0.008207 +278 0.008207 +279.200002 0.024622 +279.550003 0.03283 +280.025002 0.03283 +280.5 0.041037 +281.299999 1.14084 +281.899994 0.041037 +282.200012 0.024622 +283.327274 1.083388 +284.299988 0.008207 +284.5 0.008207 +285.331945 0.590939 +286.25 0.016415 +287.299988 0.016415 +287.5 0.016415 +288.899994 0.016415 +291 0.008207 +291.399994 0.008207 +292.899994 0.024622 +293.200012 0.008207 +293.899994 0.016415 +294.333323 0.049245 +295.34582 5.695995 +296.200012 0.016415 +296.600006 0.008207 +297.600006 0.16415 +299 0.008207 +299.399994 0.041037 +299.700012 0.016415 +300.799988 0.008207 +301.5 0.016415 +303.25 0.016415 +306.600006 0.008207 +307.200012 0.016415 +307.399994 0.016415 +307.600006 0.024622 +307.799988 0.008207 +308.100006 0.008207 +308.399994 0.041037 +309.34967 4.990151 +310.600006 0.008207 +311.200012 0.024622 +311.437496 0.06566 +312.700012 0.008207 +313.533335 0.049245 +317.899994 0.008207 +318.200012 0.016415 +319 0.008207 +319.349991 0.016415 +320.399994 0.008207 +320.799988 0.008207 +321 0.008207 +321.374992 0.03283 +321.600006 0.016415 +322.700012 0.008207 +323.385184 0.886408 +324.100006 0.008207 +324.600006 0.008207 +325.399994 0.008207 +325.600006 0.008207 +333 0.008207 +333.399994 0.024622 +335.399994 0.008207 +335.600006 0.008207 +335.799988 0.016415 +336.266673 0.049245 +336.799988 0.016415 +337.409995 0.16415 +338.299988 0.008207 +338.5 0.008207 +347.150009 0.016415 +347.600006 0.024622 +349 0.008207 +349.399994 0.008207 +349.650009 0.016415 +350.100006 0.016415 +350.399994 0.016415 +351.399994 0.238017 +360.799988 0.016415 +361.425001 0.09849 +363.974998 0.03283 +364.466665 0.09849 +364.75 0.049245 +375.600006 0.008207 +376 0.008207 +376.299988 0.016415 +376.799998 0.024622 +377.675011 0.06566 +379.422849 100 +380.700012 0.008207 +381 0.008207 + +# SampleName = Ergosterol +# InChI = InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = DNVPQKQSNYMLRS-IADRVFCVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 379.400000 +# NumPeaks = 368 +# MolecularFingerPrint = 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0.025484 +88.5 0.025484 +89.5 0.025484 +91.063596 5.810398 +93.120373 20.514781 +95.054493 39.424057 +97.147385 7.798165 +98.450001 0.050968 +98.800003 0.050968 +99 0.025484 +99.300003 0.025484 +99.5 0.025484 +101.850002 0.101937 +102.099998 0.025484 +103.217392 0.586137 +105.075103 18.62895 +106.099998 0.331295 +107.079885 26.605505 +108.03125 0.407747 +109.120196 25.993884 +111.013592 2.624873 +112 0.025484 +112.950001 0.050968 +113.699997 0.025484 +113.900002 0.025484 +114.350002 0.050968 +114.599998 0.025484 +114.975 0.101937 +115.466667 0.152905 +115.983334 0.152905 +117.086956 5.861366 +119.077273 15.698267 +121.140236 17.227319 +121.800003 0.229358 +123.081012 12.079511 +124.049999 0.101937 +124.400002 0.152905 +125.28889 0.917431 +125.900002 0.101937 +126.400002 0.025484 +126.850002 0.050968 +127.199997 0.101937 +128.078572 0.713558 +129.129814 4.102956 +131.133515 14.067278 +133.160001 16.692151 +133.887495 0.203874 +135.146957 11.722732 +135.899994 0.025484 +136.100006 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0.203874 +179.307998 0.637105 +180.399994 0.050968 +180.971429 0.356779 +182.199997 0.229358 +183.175363 7.033639 +185.19074 27.522936 +186.199997 0.331295 +187.176201 13.277268 +188.100006 0.076453 +189.299997 3.618756 +190 0.025484 +190.300003 0.025484 +191.281817 1.121305 +191.899994 0.025484 +192.100006 0.050968 +193.100006 0.127421 +193.300003 0.178389 +194.300003 0.025484 +194.625004 0.101937 +195.270372 0.688073 +196.036362 0.560652 +196.47857 0.356779 +197.204838 9.480122 +199.202547 22.018349 +200.272729 0.560652 +201.181428 17.83894 +202.199997 0.050968 +203.237374 2.522936 +204 0.025484 +204.199997 0.076453 +205.251516 0.840979 +205.899994 0.025484 +206.5 0.025484 +206.800003 0.025484 +207.5 0.076453 +208.150002 0.050968 +208.399994 0.025484 +209.155001 0.509684 +209.407137 0.356779 +210.128573 0.713558 +211.183659 14.347604 +212.505558 0.917431 +213.245025 20.489297 +215.196795 11.136595 +216.550003 0.050968 +217.325972 1.962283 +219.209998 0.254842 +219.5 0.101937 +220 0.050968 +220.399994 0.025484 +220.600006 0.025484 +220.949997 0.101937 +221.199997 0.050968 +221.399994 0.025484 +222 0.025484 +222.399999 0.076453 +223.182455 1.452599 +223.866664 0.458716 +225.260144 17.711519 +226.163637 0.560652 +227.272638 10.244648 +228.399994 0.203874 +229.248205 4.969419 +230.100006 0.050968 +230.300003 0.025484 +230.5 0.050968 +231.211112 1.376147 +232 0.025484 +233.187502 0.407747 +233.5 0.050968 +233.800003 0.025484 +234.899994 0.050968 +235.349998 0.101937 +235.899994 0.025484 +236.100006 0.076453 +236.349998 0.050968 +237.218919 1.885831 +238.399994 0.4842 +239.248267 19.11315 +240.289132 1.172273 +241.285076 6.829766 +242.174999 0.101937 +242.474998 0.101937 +243.3193 2.905199 +244.033335 0.152905 +245.282857 0.891947 +247 0.101937 +247.3 0.127421 +248 0.025484 +248.699997 0.025484 +249.699997 0.025484 +250.399994 0.076453 +252.22035 7.262997 +253.29923 19.852192 +254.260526 1.936799 +255.238298 4.79103 +256.5 0.025484 +257.36279 2.191641 +258.5 0.025484 +259.075005 0.101937 +259.309988 0.254842 +260.200012 0.025484 +260.5 0.025484 +261.100006 0.050968 +261.650009 0.050968 +262.5 0.025484 +264.100006 0.025484 +264.349991 0.050968 +264.700012 0.025484 +265.322716 0.560652 +266.133341 0.764526 +266.399994 0.280326 +267.247241 7.390418 +268.200012 0.152905 +268.416662 0.152905 +269.29895 4.867482 +270.449997 0.30581 +271.326025 3.720693 +272.100006 0.050968 +273.100006 0.101937 +273.439996 0.127421 +273.700012 0.101937 +275 0.025484 +277.050003 0.050968 +277.349991 0.050968 +277.899994 0.050968 +278.100006 0.025484 +278.399994 0.025484 +278.700012 0.076453 +279.344437 0.688073 +280.282089 1.707441 +281.330072 7.033639 +282.200012 0.178389 +283.305681 4.485219 +284.366659 0.152905 +285.346431 1.427115 +286.100006 0.025484 +287.200012 0.050968 +287.399994 0.025484 +288.399994 0.025484 +289.299988 0.050968 +289.650009 0.050968 +290.200012 0.025484 +290.700012 0.025484 +291.349991 0.050968 +292.600006 0.076453 +293.227273 0.560652 +294.068754 0.407747 +294.515386 0.662589 +295.343698 12.945973 +296 0.127421 +297.363635 2.24261 +298.299988 0.050968 +298.700012 0.025484 +299.379999 0.254842 +300.100006 0.025484 +300.899994 0.025484 +301.799988 0.025484 +303 0.050968 +303.399994 0.025484 +304.200012 0.025484 +304.799988 0.050968 +305.100006 0.025484 +305.299988 0.025484 +305.700012 0.050968 +306.399994 0.025484 +306.75 0.050968 +307.100006 0.127421 +307.299988 0.152905 +307.650009 0.254842 +309.348 12.7421 +310.474998 0.101937 +311.411106 0.458716 +312.399994 0.025484 +312.700012 0.025484 +313.25 0.050968 +313.5 0.025484 +313.799988 0.025484 +315.5 0.050968 +317.5 0.025484 +318 0.025484 +318.299988 0.025484 +318.5 0.025484 +319.200012 0.025484 +319.5 0.025484 +320.150002 0.101937 +320.5 0.076453 +321.281819 0.560652 +322.228572 0.178389 +322.700012 0.101937 +323.376086 3.51682 +324.299988 0.076453 +324.5 0.050968 +324.799988 0.025484 +325.200012 0.025484 +325.399994 0.050968 +325.799988 0.025484 +329.399994 0.025484 +329.600006 0.025484 +331.150009 0.101937 +331.399994 0.050968 +332.949997 0.050968 +335.199997 0.101937 +335.600006 0.101937 +336.206253 0.815494 +337.454164 1.223242 +338.299988 0.050968 +338.799988 0.025484 +345.5 0.025484 +346.200012 0.025484 +347 0.025484 +348.600006 0.050968 +349 0.101937 +349.200012 0.203874 +350.299988 0.101937 +351.378566 0.713558 +361.200012 0.101937 +363.200012 0.025484 +363.399994 0.050968 +363.799988 0.025484 +364.300002 0.662589 +377.050003 0.050968 +377.299988 0.025484 +377.575005 0.101937 +378.200012 0.076453 +379.421807 36.340469 +380.299988 0.025484 +384.200012 0.025484 +397.399994 0.025484 + +# SampleName = Ergosterol +# InChI = InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = DNVPQKQSNYMLRS-IADRVFCVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 379.300000 +# NumPeaks = 275 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +57 0.004364 +57.299999 0.008727 +66.75 0.008727 +67.199997 0.008727 +68.800003 0.008727 +69.233335 0.026181 +71.099998 0.004364 +80.5 0.008727 +80.800003 0.004364 +81 0.008727 +81.350002 0.008727 +82.099998 0.004364 +82.599998 0.004364 +82.925001 0.017454 +83.300003 0.013091 +93.049999 0.017454 +94.300003 0.013091 +94.825 0.034909 +95.224998 0.017454 +97.099998 0.013091 +97.400002 0.013091 +104.400002 0.004364 +105 0.004364 +105.25 0.008727 +107 0.017454 +108.199997 0.013091 +108.5 0.008727 +109.066666 0.026181 +109.549999 0.008727 +110.5 0.004364 +110.699997 0.008727 +111.199997 0.013091 +116.900002 0.004364 +118.099998 0.004364 +118.300003 0.004364 +119.300003 0.021818 +119.900002 0.004364 +120.599998 0.004364 +120.900002 0.017454 +121.300003 0.013091 +121.5 0.004364 +122.599998 0.004364 +123.099998 0.017454 +123.599998 0.004364 +123.800003 0.004364 +125.193103 0.506174 +126.599998 0.004364 +130.550003 0.008727 +130.899994 0.004364 +131.233332 0.026181 +131.699997 0.004364 +132.874996 0.017454 +133.399994 0.026181 +134.300003 0.004364 +134.800003 0.004364 +135.083338 0.026181 +135.300003 0.013091 +135.600006 0.004364 +136.800003 0.008727 +137.100006 0.004364 +137.300003 0.013091 +137.5 0.017454 +139.399994 0.008727 +142.449997 0.008727 +142.974998 0.017454 +143.325001 0.017454 +143.600006 0.004364 +144 0.004364 +144.199997 0.004364 +144.5 0.004364 +145.084616 0.340359 +145.600006 0.013091 +145.899994 0.004364 +147.100006 0.026181 +147.300003 0.008727 +147.5 0.008727 +148.75 0.008727 +149 0.013091 +149.399994 0.026181 +150.600006 0.004364 +151 0.017454 +151.5 0.004364 +156.399994 0.004364 +156.849998 0.017454 +157.224998 0.017454 +158.050003 0.008727 +159.233335 0.18327 +160.5 0.004364 +161.080005 0.043636 +163.155558 0.039272 +164.699997 0.008727 +165.312502 0.034909 +169.399994 0.004364 +170.800003 0.030545 +171.140002 0.043636 +171.600006 0.004364 +172.899994 0.030545 +173.364283 0.06109 +173.699997 0.004364 +173.899994 0.004364 +174.399994 0.004364 +174.600006 0.004364 +175.040002 0.021818 +175.600006 0.004364 +176.5 0.004364 +177.224998 0.034909 +179.449997 0.034909 +182.974998 0.017454 +184.300003 0.008727 +185.100006 0.069817 +186.740002 0.021818 +187 0.030545 +187.5 0.021818 +188.849998 0.017454 +189.100006 0.021818 +190.949997 0.034909 +191.5 0.013091 +192.399994 0.004364 +192.800003 0.013091 +193.050003 0.008727 +193.399994 0.013091 +193.699997 0.004364 +195.300003 0.004364 +196.899994 0.004364 +197.199997 0.013091 +197.399994 0.008727 +198.550003 0.008727 +199.230435 0.200724 +200.050003 0.008727 +200.300003 0.004364 +200.699997 0.008727 +201.116002 0.109089 +202.600006 0.004364 +203.174999 0.017454 +203.399994 0.017454 +203.600006 0.004364 +204.800003 0.008727 +205.100006 0.013091 +205.399994 0.017454 +205.699997 0.004364 +207 0.004364 +207.199997 0.004364 +207.399994 0.008727 +209.100006 0.008727 +210.199997 0.004364 +210.874996 0.017454 +211.137503 0.034909 +211.424995 0.017454 +212.399994 0.004364 +212.699997 0.013091 +213 0.047999 +213.208331 0.052363 +214.199997 0.004364 +214.5 0.008727 +214.985713 0.06109 +215.300003 0.026181 +215.800003 0.004364 +217.25 0.026181 +217.600006 0.017454 +218.399994 0.004364 +218.825001 0.017454 +219.300003 0.004364 +219.5 0.008727 +221.199997 0.004364 +224.899994 0.030545 +225.2 0.056726 +225.899994 0.004364 +226.199997 0.004364 +226.800003 0.013091 +227.269998 0.087271 +228.300003 0.004364 +229.17 0.043636 +229.5 0.013091 +229.699997 0.008727 +230.600006 0.004364 +231.050003 0.017454 +231.383329 0.026181 +231.600006 0.004364 +232.899994 0.004364 +233.199997 0.004364 +233.650002 0.017454 +235.300003 0.004364 +237.699997 0.017454 +238.399994 0.004364 +239.268182 0.191997 +240.5 0.004364 +240.800003 0.021818 +241.283335 0.052363 +241.5 0.039272 +241.699997 0.013091 +243 0.013091 +243.300003 0.017454 +244.5 0.004364 +245.125004 0.034909 +245.399994 0.026181 +245.800003 0.004364 +247.362497 0.034909 +247.699997 0.008727 +250.199997 0.004364 +250.800003 0.004364 +252.174999 0.017454 +252.5 0.026181 +253.285282 1.007985 +254.150002 0.026181 +255.187879 0.287996 +257.100006 0.008727 +257.399994 0.017454 +257.700002 0.013091 +259.600006 0.013091 +260 0.004364 +261.399994 0.004364 +265.299988 0.004364 +266.700012 0.008727 +267.240911 0.095999 +267.5 0.043636 +269.100006 0.056726 +269.5 0.052363 +270.700012 0.004364 +271.337496 0.139634 +273.5 0.008727 +273.899994 0.004364 +280.399994 0.008727 +281.274287 0.152725 +282.600006 0.004364 +283.29091 0.095999 +284.200012 0.004364 +284.600006 0.004364 +284.799988 0.021818 +285.100006 0.056726 +285.5 0.026181 +285.700012 0.013091 +287.399994 0.004364 +287.600006 0.004364 +295.309613 0.907623 +296.5 0.004364 +297.324997 0.069817 +299.050003 0.017454 +306.799988 0.004364 +307.449997 0.008727 +308.150009 0.008727 +308.399994 0.008727 +308.658343 0.052363 +309.348182 0.959986 +311.799988 0.004364 +319.299988 0.004364 +320.899994 0.004364 +321.299988 0.013091 +321.600006 0.004364 +323.426666 0.130907 +325.200012 0.004364 +331 0.004364 +335.899994 0.008727 +336.200012 0.008727 +336.600006 0.004364 +336.949997 0.008727 +337.299988 0.026181 +338 0.008727 +338.399994 0.008727 +338.650009 0.008727 +351 0.017454 +351.459998 0.043636 +360.949997 0.008727 +361.299988 0.004364 +361.5 0.008727 +363.100006 0.004364 +364 0.004364 +364.550003 0.017454 +375.100006 0.004364 +376.299988 0.008727 +377 0.013091 +377.200012 0.026181 +377.600006 0.021818 +379.420325 100 +381.550003 0.017454 +381.899994 0.013091 + +# SampleName = Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside +# InChI = InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1 +# InChIKey = OPWPCWHMCUWCGG-YEFIYUJWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 1051 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000100000100000011100000011010011000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +74.794403 12.349715 +287.056213 24.922998 +291.61084 13.959703 +299.176727 26.038111 +449.108643 100 +450.111816 19.911378 +889.236267 12.101291 +890.250366 8.182091 +1051.294922 57.078314 +1052.297363 27.283747 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +74.786835 0.295595 +85.028534 1.970904 +97.028351 1.433648 +99.044182 0.429756 +109.028328 0.40812 +127.039131 1.389709 +129.05394 0.261939 +145.049728 0.684722 +291.613525 0.341172 +299.148499 0.728883 +302.942688 0.256753 +303.050323 100 +303.116058 0.492338 +303.139526 0.287509 +303.272064 0.296723 +304.05365 12.095633 +449.108887 19.579807 +450.111633 3.51297 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +63.752888 0.393539 +68.49321 0.357695 +74.786003 0.827694 +77.795242 0.448277 +78.160362 0.366544 +85.028549 2.058651 +97.028419 1.189093 +106.131798 0.401341 +106.963455 0.444062 +108.87619 0.367048 +110.853973 0.419131 +118.711739 0.393548 +119.389778 0.428611 +126.210541 0.507279 +127.039276 1.12645 +138.303024 0.403363 +142.554169 0.369284 +144.465668 0.368944 +145.04985 0.708526 +157.069046 0.413521 +178.417084 0.462067 +188.105515 0.582653 +222.350052 0.46428 +259.69635 0.411873 +291.594147 0.964021 +299.143646 1.872633 +302.386841 0.37403 +303.050476 91.425281 +303.118744 0.509256 +303.138428 0.468527 +304.055847 0.666034 +354.663513 0.356668 +449.015594 0.444167 +449.109222 100 +449.228882 0.542444 +450.113373 1.062501 +464.218262 0.51326 +465.099701 0.85205 +532.627991 0.394692 +611.161743 2.144011 +725.385437 0.372462 +782.337219 0.470364 +807.414978 0.41769 +852.908386 0.398131 +904.862488 0.446998 +1302.774414 0.447339 + +# SampleName = Cytidine-5'-diphosphate +# InChI = InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = ZWIADYZPOWUWEW-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 404.02 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100111110110010101111011111010111000000000000000000000000000 +138.292694 0.080756 +162.137421 0.568441 +162.828873 0.053662 +180.101456 0.365478 +190.110626 1.698202 +190.963898 0.052954 +192.034592 1.58637 +208.054459 42.294392 +226.209976 0.129511 +275.088409 0.079375 +288.079315 23.432341 +306.028625 100 +376.066864 0.065543 + +# SampleName = S-Adenosyl-L-methionine +# InChI = InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 200.08 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +73.961777 5.686294 +74.977188 0.067769 +84.048637 1.314714 +102.003937 56.731681 +158.435135 0.098899 +159.048843 0.326186 +298.146057 100 + +# SampleName = Adonitol +# InChI = InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- +# InChIKey = HEBKCHPVOIAQTA-ZXFHETKHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 153.08 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001010011000001110000010000011010101000010000000000000000000000000000 +56.98288 0.708469 +68.986679 0.358305 +71.05658 0.404029 +99.02092 7.997856 +112.037857 0.090727 +117.017212 10.206555 +134.977722 100 + +# SampleName = Adonitol +# InChI = InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- +# InChIKey = HEBKCHPVOIAQTA-ZXFHETKHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 175.06 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001010011000001110000010000011010101000010000000000000000000000000000 +57.086388 0.475335 +57.853607 0.429796 +86.070274 0.524875 +87.953087 32.469275 +90.095642 0.152062 +99.080307 0.226294 +99.707092 0.343132 +105.052628 0.172174 +106.253433 1.666725 +107.200974 0.366249 +112.080627 0.237292 +113.083679 0.819313 +115.997528 0.200795 +117.968094 10.076995 +119.039963 4.770736 +122.073349 4.426148 +129.475998 0.955156 +130.106445 32.787826 +131.990402 100 +133.130463 30.562546 +134.125504 0.236712 +138.945114 0.387229 +142.081726 0.311463 +144.081451 2.492248 +145.262344 15.219031 +146.146652 16.682261 +147.197952 2.736139 +157.064087 2.199404 +157.973755 3.587792 +159.146118 26.10679 +160.21022 11.316543 +171.972488 0.432441 +174.077774 1.410741 +175.132492 1.632171 + +# SampleName = Adonitol +# InChI = InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- +# InChIKey = HEBKCHPVOIAQTA-ZXFHETKHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 135.07 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001010011000001110000010000011010101000010000000000000000000000000000 +56.952724 17.540941 +58.935917 0.540273 +69.026291 3.213387 +71.043434 2.680846 +73.091492 2.11833 +75.154556 0.515725 +88.090469 0.197889 +89.042221 2.773673 +90.061195 2.992259 +98.956818 74.568697 +102.98494 1.464285 +106.963074 5.313751 +114.013565 1.876949 +115.313583 0.416495 +117.016785 100 +119.13913 0.489447 +122.711014 0.561435 +123.406754 0.37648 +125.021729 0.319443 +125.83989 0.173521 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 112.05 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +69.008301 24.07323 +82.918579 5.078962 +91.542122 46.490563 +94.030441 10.186577 +94.948654 100 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 244.09 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +95.052795 0.090708 +111.997147 100 +112.822052 0.06107 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 193.07 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +134.125427 1.392678 +136.044464 2.065237 +170.084915 100 +170.781891 0.143699 +184.547882 5.21991 +250.160934 0.113856 +284.151733 0.412798 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 130.05 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +56.01226 0.051648 +69.10981 0.067032 +74.151398 0.090399 +83.968094 100 +84.935852 2.565935 +86.007385 0.096504 +87.08226 0.140743 +101.991257 9.253748 +112.108597 0.401809 +113.032028 0.070056 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 118.09 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +71.974854 100 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 152.06 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +108.944733 5.437498 +109.952789 17.511267 +134.957687 100 +135.994247 0.996908 +151.982071 3.024982 +153.070023 0.855392 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 244.09 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +93.922256 0.056312 +95.032867 0.096202 +112.018311 100 +112.846848 0.071831 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 385.13 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +119.068039 0.889926 +134.033722 42.767921 +136.00209 70.37124 +148.058624 0.124811 +160.116089 0.122173 +176.079254 0.055101 +178.170715 0.113102 +186.114822 0.280323 +204.236038 0.101559 +214.040039 0.575269 +232.066589 6.682338 +250.032928 100 +349.102325 0.064057 +367.145538 0.096276 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 303.11 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +135.063477 0.154809 +152.067688 100 +152.823975 0.072841 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 786.17 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +243.07843 0.250961 +250.210236 0.120731 +290.335602 0.069159 +305.330688 0.055758 +306.954315 0.062154 +323.111572 0.23074 +334.164551 0.203486 +341.138062 0.615238 +348.140839 100 +359.313843 1.030127 +379.116028 0.167792 +396.233032 0.858932 +403.068726 0.318058 +421.16394 2.509725 +422.133362 0.561575 +428.185974 0.157935 +439.138245 50.530843 +439.759705 0.126417 +519.113342 0.050126 +535.292419 0.109931 +743.160095 0.094928 +767.989502 0.107243 +769.132263 0.61789 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 439.10 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +172.223236 0.232341 +173.135101 0.114575 +198.157074 0.141756 +200.181458 0.081506 +201.234497 0.079225 +210.213531 0.061592 +212.150848 0.087562 +224.311295 0.074801 +226.232208 0.171432 +236.216248 0.172238 +243.16571 8.665644 +252.197052 0.35113 +254.161438 0.447557 +255.227386 0.101817 +257.144165 0.076391 +267.226959 0.093733 +268.178497 0.075546 +269.036804 0.132604 +272.88736 0.06871 +280.189484 0.634977 +281.289032 0.119216 +295.047455 0.058915 +297.229095 3.673633 +298.298584 0.26517 +309.369293 0.082388 +311.252289 0.515275 +313.257507 0.076666 +323.14267 7.125575 +334.111023 1.082805 +341.233459 37.250963 +352.170959 0.679624 +359.198975 43.423282 +378.07547 0.822708 +379.144745 0.799833 +393.16214 0.124502 +394.446991 0.054497 +396.161957 30.897179 +397.089447 0.192826 +403.108002 2.254933 +421.109955 100 +422.059631 3.016334 +422.897552 0.094317 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 130.05 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +83.974167 100 +86.023315 0.361241 +88.855659 0.155211 +102.086349 1.601429 +109.215729 0.100204 +118.071426 0.064145 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 348.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +109.077774 0.101803 +118.974663 6.089751 +136.020325 100 +136.901825 0.13102 +250.146301 0.411075 +306.256592 0.061459 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 120.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +56.038925 1.888931 +56.954544 0.065869 +73.939743 95.645125 +75.909813 0.061326 +83.993881 0.580898 +101.910156 100 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 102.05 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +55.935863 100 +56.883202 2.005874 +57.940384 0.866205 +58.893787 0.180043 +59.98481 0.77451 +60.937927 0.347515 +70.092842 0.154191 +73.870361 2.463705 +79.728287 0.072425 +81.520264 6.182405 +83.990677 69.936267 +85.030235 1.080731 +90.399864 2.084934 +93.642044 0.208889 +100.541748 0.297047 +101.90799 2.347296 +146.415146 0.123437 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 121.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +56.03907 0.198599 +56.932781 0.441085 +73.97937 25.435426 +75.078888 67.388245 +84.984283 0.198979 +103.059875 100 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 147.11 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +83.982239 4.234101 +101.062607 0.229048 +129.402756 15.486457 +130.013702 100 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 114.06 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +71.993942 13.167889 +73.059525 1.00213 +90.105865 2.398209 +90.992531 1.490021 +105.342819 17.119431 +106.221359 0.845763 +110.003418 13.796661 +134.296005 0.565042 +138.038193 1.863897 +152.064743 19.129891 +154.072006 0.230688 +156.123947 100 +157.107132 3.126658 +180.073959 52.11433 +181.159927 3.320942 +182.065292 5.751035 +198.067947 73.581338 +199.15593 2.739788 +210.249954 1.058421 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 182.08 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +119.112015 0.156604 +123.132736 0.240203 +136.124008 27.432292 +141.102249 0.307019 +147.070297 0.474736 +159.088272 0.067849 +165.052719 100 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 227.11 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +83.050018 0.138946 +90.050735 0.06946 +93.048599 0.120407 +110.001144 13.730346 +137.981644 4.731881 +152.182037 0.244914 +154.201172 0.425466 +156.072464 9.013653 +164.18782 0.171612 +180.077393 10.034158 +181.124374 1.993267 +182.190277 0.401679 +192.117661 2.186718 +198.218826 1.004864 +209.103806 21.774351 +210.067215 100 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 165.05 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +109.056473 1.111557 +119.094254 27.593721 +119.99707 0.067105 +121.020309 1.026451 +123.037415 35.147452 +132.211426 0.098595 +133.023209 0.612687 +137.127426 2.321228 +144.66568 0.129187 +147.033249 100 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 334.07 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +136.153885 5.501692 +137.103424 0.272857 +178.180191 0.128052 +232.235626 0.127003 +301.210205 0.666443 +302.223022 2.05371 +303.210999 0.216103 +312.209229 0.111771 +316.222382 0.345847 +319.203461 1.68567 +320.190826 0.799208 +321.26062 0.074288 +325.229187 100 +326.171722 0.336908 +327.113068 0.077198 +330.268402 0.11823 +348.175354 3.086669 +349.317596 0.207445 +354.175323 0.095672 +372.222046 0.540594 +373.139343 0.060969 +398.209961 0.189702 +400.053802 0.76902 +401.153961 0.068454 +416.17392 0.095046 +468.254089 0.107258 +496.11026 2.133801 +497.177063 0.351717 +514.046387 2.902091 +515.142029 0.462269 +531.277954 0.092181 +532.170227 0.112002 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 183.08 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +123.980911 0.230423 +136.100235 3.369648 +137.056198 25.497122 +138.768799 0.119648 +140.800964 0.258645 +141.874466 4.679011 +147.876343 0.588383 +159.954056 0.082862 +165.981934 100 +166.58847 0.30424 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 126.02 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +105.142654 0.077209 +108.01004 100 +109.035843 0.385983 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 333.57 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +136.035339 6.138902 +178.071075 0.174923 +232.107117 0.197455 +301.172546 0.95678 +302.148865 2.093394 +312.180664 0.152108 +316.225616 0.420376 +319.121033 2.180109 +320.21228 0.717339 +321.332001 0.052018 +325.101807 100 +326.924652 0.079536 +328.091736 0.052326 +348.100616 4.02635 +354.085968 0.223542 +372.199066 0.747245 +398.200714 0.448565 +400.129486 0.966063 +415.504242 0.052269 +416.202972 0.133945 +468.085419 0.103365 +496.167145 2.972718 +514.05603 4.201757 +515.198181 0.065184 +531.07196 0.173736 +531.971008 0.101562 +542.219543 0.05691 + +# SampleName = L-Homocysteine +# InChI = InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 +# InChIKey = FFFHZYDWPBMWHY-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 118.03 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000001101000101100010000000010000001100000100011001000010000001100000001100101111111010010000000000000000000000000000 +56.118984 0.211243 +58.036476 0.534782 +58.733578 0.129715 +61.916149 0.308079 +71.965706 32.848424 +72.96122 0.359913 +75.879128 0.172685 +76.952377 0.211241 +82.541306 0.15795 +89.955261 100 +90.995872 0.605655 +97.254013 0.478407 +100.070114 1.910194 +101.017517 1.172368 +106.063461 0.367201 + +# SampleName = S-Adenosyl-L-methionine +# InChI = InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 226.95 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +90.911133 12.482113 +134.1651 0.084524 +144.189835 0.092716 +158.885483 100 +170.08017 0.177995 +183.98642 0.052388 +209.072708 0.071644 +210.034409 0.114615 +211.142639 0.157498 + +# SampleName = Acetyl-CoA +# InChI = InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 +# InChIKey = ZSLZBFCDCINBPY-ZSJPKINUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 405.57 +# NumPeaks = 53 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010011001001011011111011100111110011110111011101111100111111110111111111101111111111011111111111111111111000000000000000000000000000 +120.041351 0.115235 +131.920563 0.174858 +136.068619 4.497423 +141.105072 0.195694 +159.070847 3.603751 +174.095428 0.360568 +187.361633 0.060302 +191.249146 0.126582 +201.050232 43.142621 +202.17746 0.157428 +208.951324 0.051481 +232.05246 0.101849 +243.193237 0.316833 +261.108612 0.332167 +264.104492 0.108104 +282.103058 0.102481 +285.291199 0.250303 +292.068298 0.097592 +303.262909 22.14508 +312.151672 2.695878 +323.330444 0.494385 +330.15802 0.792517 +341.224731 1.460502 +359.156036 0.133856 +366.710968 0.074893 +367.396606 0.062669 +375.699738 0.74169 +376.541931 0.054659 +382.503204 2.806939 +383.202179 10.020351 +384.672089 12.727875 +386.298248 0.054391 +387.053741 0.100085 +396.679962 9.920593 +397.878754 0.086772 +410.101837 1.948711 +428.066925 100 +429.056976 0.28039 +437.170502 0.055431 +469.909271 0.13672 +474.90213 0.137044 +479.307281 0.297116 +490.227814 0.169263 +508.038483 18.885109 +509.36261 0.066027 +556.203796 0.084256 +573.940247 0.0939 +592.182739 1.509967 +633.061462 0.165073 +657.14679 0.122531 +675.0979 0.773961 +691.037354 0.282417 +768.1474 0.074344 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 284.10 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +135.178726 0.089016 +152.083878 100 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 744.08 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +214.325485 0.085782 +232.158447 0.716595 +312.235474 0.182022 +330.110046 0.47594 +371.190857 0.069245 +408.182617 0.075037 +410.144287 3.270265 +428.19696 0.199753 +469.024292 0.367004 +490.137573 8.955915 +506.26239 0.601787 +508.105591 1.940866 +524.291626 0.074809 +585.934265 0.459632 +604.119385 100 +604.774841 0.30449 +609.08374 0.10294 +621.99408 40.834413 +622.678406 0.071198 +726.070435 0.717769 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 126.02 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +81.136276 0.072782 +84.919479 0.118792 +99.057983 0.055505 +107.969452 100 +108.885025 0.311843 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 373.05 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +122.970047 54.206582 +124.026672 2.020055 +136.043961 2.523527 +219.091827 0.086336 +232.263763 1.635228 +233.307343 0.107257 +272.953613 0.161914 +312.207916 0.140919 +330.080719 0.095735 +335.176453 0.487195 +363.647888 19.618486 +364.64151 0.194532 +365.595825 0.086325 +366.38858 0.09057 +368.476166 0.054095 +372.194519 0.100485 +392.456512 0.068596 +410.093933 4.160523 +411.208099 0.197789 +414.966064 0.067356 +428.16452 0.321056 +450.600006 0.086969 +469.015442 0.889311 +470.009003 0.160365 +486.943634 0.285326 +490.135437 9.383454 +491.104828 0.806596 +506.242828 0.844184 +507.94693 2.418927 +508.989532 0.393936 +524.315369 0.131492 +586.017517 1.511286 +587.144714 0.165795 +591.021973 0.091347 +604.138733 100 +605.158386 10.209671 +609.138123 0.714917 +621.975281 37.745852 +623.091858 5.040099 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 110.03 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +73.95401 0.100589 +89.548325 15.361921 +91.957916 100 +98.395294 5.014909 + +# SampleName = L-Homocysteine +# InChI = InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 +# InChIKey = FFFHZYDWPBMWHY-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 136.04 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000001101000101100010000000010000001100000100011001000010000001100000001100101111111010010000000000000000000000000000 +56.056892 0.444984 +90.004913 49.801383 +112.948395 0.091156 +117.943787 100 +118.93988 0.131989 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +83.976486 3.874389 +102.010757 17.919246 +129.983337 100 +131.012161 0.74084 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 251.04 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +108.023148 1.053536 +125.917511 100 +160.054916 0.180342 +233.139877 0.058838 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +83.9944 4.674631 +102.036713 22.156047 +129.997879 100 +131.033386 0.892387 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 171.15 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +57.029068 1.972539 +71.990784 18.32043 +73.022354 2.07266 +80.917503 0.082116 +83.02034 0.389508 +85.095963 0.121003 +88.985397 100 +92.066055 0.415283 +93.071487 0.370334 +99.14061 0.081115 +100.165588 0.057901 +101.053238 1.461962 +107.152222 0.056912 +108.959579 0.579054 +113.038391 0.061199 +115.24614 0.053366 +129.098312 0.793703 +129.987854 0.187049 +135.214859 0.066365 +143.078094 0.146302 +153.062561 0.38439 +154.041763 0.125551 +171.107468 0.317151 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 198.08 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +135.135696 0.962875 +139.122238 1.049969 +152.080658 44.300484 +162.904694 0.893205 +181.043198 100 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 137.05 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +57.008904 8.785583 +59.034492 1.946661 +67.030266 1.323629 +71.087921 3.300558 +81.077774 81.615763 +93.99881 21.326365 +95.101669 100 +101.049225 1.209495 +104.87677 0.891828 +109.065002 8.333723 +109.982437 8.671549 +111.036148 1.106882 +119.056046 67.467217 +120.095657 1.215671 +121.578842 0.787363 +122.228531 1.340738 +137.033493 2.052497 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 113.03 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +55.08744 3.341002 +58.008759 24.596043 +67.063812 10.419252 +69.029907 17.817456 +69.920227 59.528021 +71.898598 5.558258 +73.140579 5.105488 +84.982666 32.525363 +92.326157 100 +94.890366 43.86295 +95.963684 43.736767 +98.066528 3.30356 +101.249146 13.340723 +104.058563 14.959876 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 244.09 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +94.054581 0.06428 +94.990875 0.108247 +111.977371 100 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 666.13 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +302.27887 0.126173 +319.198853 0.104923 +348.25708 2.327312 +496.247192 0.097191 +514.254883 1.366251 +530.983704 0.064005 +631.157837 0.098934 +649.125549 100 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 244.09 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +93.984222 0.072295 +94.797333 0.169245 +111.950546 100 +140.955978 0.067785 +160.970566 0.121404 +187.097198 0.069606 +199.949326 0.065006 +203.038223 0.06772 +207.487823 0.14681 +215.906082 0.05339 +226.165588 0.310195 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.07 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +68.118301 1.387094 +68.943451 3.031588 +86.02858 31.552376 +87.022873 100 +87.959976 0.340663 +97.004623 0.171431 +114.980865 4.166059 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 132.07 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +67.927994 2.981251 +85.988129 100 +95.425186 0.123455 +96.039734 0.659824 +114.068634 3.629618 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 332.56 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +96.018463 0.212468 +97.057709 0.054953 +105.98793 0.58734 +122.992783 85.295665 +123.862129 0.055986 +136.063339 4.569792 +193.25412 0.057114 +219.070251 0.061048 +232.238373 6.150985 +250.293396 0.071105 +312.486115 0.060328 +317.301392 0.204315 +348.241119 0.247897 +371.129395 0.231788 +389.083374 0.090423 +410.23999 0.493482 +428.204651 2.997821 +444.261139 0.709633 +506.040833 0.055809 +511.071747 0.122988 +524.114563 68.786145 +524.764832 0.130694 +529.131531 0.475668 +542.037048 100 +542.987244 0.054539 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 487.18 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +244.04068 100 +244.675552 0.089654 +355.009857 0.182106 +376.302124 0.054565 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 193.07 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +87.988983 0.064 +134.063019 1.335653 +136.053329 1.867306 +170.051758 100 +170.786667 0.168079 +174.187393 0.050916 +184.539063 4.554709 +250.239075 0.096275 +284.15799 0.432325 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +119.08551 0.114172 +136.008301 100 +250.183243 0.070107 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +119.049835 0.091074 +136.02594 100 +136.855103 0.12608 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 269.09 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +136.176987 10.787942 +137.030731 100 +137.841919 0.058344 +194.212372 0.088277 +221.137894 0.053086 +251.060364 0.073359 +252.08374 0.092927 + +# SampleName = L-Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +# InChIKey = FFEARJCKVFRZRR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 150.06 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +56.070614 1.819122 +61.009655 0.092122 +74.063255 0.130839 +102.084381 1.808394 +103.969437 39.844164 +132.950836 100 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 193.07 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +88.008881 0.063959 +134.093826 1.480683 +136.058578 2.127387 +170.064804 100 +170.786896 0.221319 +184.534927 4.685755 +250.085037 0.123574 +284.065247 0.476309 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +69.022598 0.172713 +86.032928 100 + +# SampleName = 4-AMINOBUTYRIC ACID +# InChI = InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +# InChIKey = BTCSSZJGUNDROE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100011001000011000001100000001100101111111010010000000000000000000000000000 +69.096375 0.061367 +86.018677 36.971583 +86.952545 100 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 138.09 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +120.95549 100 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 121.06 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +52.889317 0.126159 +54.479389 0.065147 +76.956604 1.693838 +78.9757 0.401634 +91.028076 10.782243 +92.977661 100 +95.090897 0.108089 +103.084686 10.41166 +104.079971 0.131409 +117.960281 0.09361 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 154.02 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +72.066635 0.067578 +74.048355 1.469321 +87.978905 3.375046 +107.984238 15.438134 +113.022476 0.315931 +135.87233 100 +154.100464 0.126508 + +# SampleName = 4-(2 AMINOETHYL)-PHENOL +# InChI = InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +# InChIKey = DZGWFCGJZKJUFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 308.09 +# NumPeaks = 62 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000000000000000100010000001110000100010001100010000001100011001101111011110011111000000000000000000000000000 +116.04747 1.934586 +130.065613 6.868729 +131.147842 0.624947 +132.111328 0.098021 +144.091675 3.685003 +145.191193 0.078894 +146.100845 0.122393 +162.032486 29.504635 +171.215302 0.274369 +177.035675 0.089112 +179.031662 100 +180.089813 0.058294 +199.043121 0.085612 +205.076141 0.130304 +215.020294 0.81421 +231.24176 0.211391 +233.01358 17.865376 +234.078979 0.064182 +234.940918 0.056603 +238.088684 0.061638 +238.708099 0.074907 +242.861633 2.109191 +243.77951 0.691646 +245.168579 1.171766 +246.983032 0.110135 +256.193817 0.051792 +257.171509 0.132149 +260.721069 0.18176 +261.651855 0.135352 +267.400452 0.197621 +269.702271 1.092412 +270.490906 1.371619 +272.133179 1.252654 +273.104706 0.069296 +275.66922 1.924665 +276.440216 2.035815 +279.134613 0.223371 +290.176758 5.981998 +291.262665 1.826529 +298.880188 6.748921 +299.641693 1.597362 +332.30069 0.053571 +355.153442 6.252162 +356.144348 2.160775 +357.123932 1.899471 +381.005341 0.272364 +382.093903 0.068219 +383.013306 0.105131 +409.258026 0.981644 +410.235474 0.472293 +411.276642 0.40217 +466.138824 0.239739 +467.115753 0.134835 +468.146149 0.080694 +468.922668 0.060009 +484.127045 2.981962 +485.247772 1.970433 +486.307281 0.960984 +520.332703 0.052713 +538.260254 0.594185 +539.196594 0.525542 +540.126892 0.267875 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 121.07 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +55.974922 0.232096 +56.945633 0.706493 +73.999146 35.08163 +74.94136 100 +84.033447 0.331012 +85.067238 0.784885 +102.979828 75.306256 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 104.07 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +57.954628 100 +75.770386 0.112905 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 120.07 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +56.063362 0.594206 +73.983086 100 +84.045105 0.383415 +101.962036 45.223572 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.06 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +70.019188 0.150337 +74.032028 0.418503 +86.922165 100 +87.92691 3.055924 +97.962799 0.133623 +114.838531 1.373204 +115.960831 7.302257 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 134.06 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +73.957397 0.14087 +74.875031 0.352446 +86.999329 30.673029 +87.975967 100 +89.007126 2.518855 +98.984741 0.34387 +105.860016 0.200331 +113.14003 0.117953 +115.102859 0.189831 +115.816528 2.425683 +116.942535 9.58887 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.10 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.028397 20.704591 +87.003036 100 +87.978485 2.384969 +114.864502 0.352069 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +86.040771 100 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 132.10 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +86.010551 100 +86.807953 0.052614 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 168.99 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +86.158096 0.079668 +122.946152 0.14936 +127.020599 0.076558 +128.057892 0.22796 +150.920914 100 +168.905029 0.139909 + +# SampleName = L-LEUCINE +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 +# InChIKey = ROHFNLRQFUQHCH-YFKPBYRVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 171.15 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +55.065796 0.209725 +57.011372 1.458998 +66.836151 0.059953 +71.917892 17.792139 +72.890182 2.135341 +82.963699 0.462022 +88.912048 100 +92.094421 0.178952 +92.910065 0.330302 +101.02887 1.152946 +109.039948 0.773356 +115.108139 0.088358 +125.166534 0.081085 +126.160477 0.209005 +127.492218 0.052534 +129.136169 0.469221 +130.018845 0.597172 +135.216049 0.091774 +153.130951 0.31667 +154.073746 0.134459 +156.244568 0.224175 +171.40535 0.243324 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 106.05 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +59.91304 100 +77.798798 0.134737 +87.912308 25.392994 +89.069336 0.059163 + +# SampleName = S-Adenosyl-L-methionine +# InChI = InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 399.14 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +136.059906 3.997397 +145.090866 0.198585 +163.079605 0.681384 +237.311981 0.076463 +250.192261 100 +264.167511 3.174844 +298.102295 44.881669 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 171.15 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +56.99929 1.182234 +67.118118 0.131899 +70.993805 0.129178 +72.063995 19.682508 +73.025177 2.222494 +81.152359 0.054652 +83.115311 0.433706 +88.923157 100 +90.80085 0.06237 +93.066467 0.182474 +93.927689 0.155737 +99.067993 0.07839 +100.960037 1.243264 +109.087112 0.333407 +112.170364 0.085759 +115.477737 0.050431 +126.113434 0.070318 +129.133865 0.277386 +130.011658 0.283366 +140.881027 0.080991 +143.154373 0.129622 +153.073715 0.379945 +171.18956 0.110591 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 166.09 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +119.947098 100 +120.639587 0.061469 +130.962784 0.670296 +148.169449 0.826684 +149.05336 4.190004 + +# SampleName = S-Adenosyl-L-methionine +# InChI = InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 200.08 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +73.982193 5.131321 +84.046028 1.440692 +85.074509 0.083574 +100.060669 0.081877 +101.948441 54.320295 +136.093231 0.097629 +159.047028 0.282808 +298.139618 100 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 391.28 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +113.187805 0.066339 +120.883377 0.697127 +149.076965 100 +149.998474 0.368575 +166.961243 25.294645 +171.269287 0.081359 +246.781036 0.0963 +251.183807 0.066338 +254.903137 0.103811 +258.191589 0.15621 +260.123596 1.936888 +260.817474 7.099904 +279.057983 33.230646 +279.688782 0.243626 +286.093658 0.088867 +361.07605 0.111306 +373.437469 0.116995 + +# SampleName = S-Adenosyl-L-methionine +# InChI = InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2 +# InChIKey = MEFKEPWMEQBLKI-AIRLBKTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 298.10 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000100001001000110010000001001010111011110111111011110010011000011100111101111011101011101011110111011101111111111111111000000000000000000000000000 +94.101906 0.058563 +96.966209 2.05066 +102.984589 0.099426 +119.101334 0.200543 +135.955093 100 +145.077698 3.189832 +162.946442 6.421964 +181.864441 0.070309 +208.233185 0.05126 +238.220398 0.751615 +280.03598 0.181996 +281.208496 0.079789 +282.203369 0.257308 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 134.04 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +70.072342 0.090501 +74.007202 2.748099 +87.947952 36.872905 +115.897705 100 +134.09108 0.078979 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 120.08 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +74.20504 0.256089 +78.934021 4.293874 +79.895172 1.104772 +90.97789 11.370476 +93.058563 100 +94.068619 3.399434 +103.022263 93.941328 +104.154922 0.237735 +108.028839 0.43509 +120.025894 13.55916 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 167.09 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +85.039253 0.058839 +103.186905 0.052455 +120.117477 14.907561 +120.986328 100 +132.039261 0.541126 +149.151047 1.186151 +150.154419 5.61023 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 263.15 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +90.028458 1.01113 +132.017578 100 +217.143753 0.093084 +244.609024 0.11387 +245.254105 0.159561 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.08 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +86.026489 0.450467 +86.882813 0.270741 +89.972397 74.663261 +90.973907 100 +114.049973 0.929306 +114.982712 2.935544 +116.054504 1.969892 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 132.08 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +85.912109 0.18401 +87.074135 0.205174 +89.873199 100 +114.165863 1.736346 +115.08345 0.986333 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 152.06 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +89.086243 0.250554 +89.78318 0.259978 +106.932373 0.640776 +108.358185 0.654698 +109.016739 6.648309 +110.017303 18.153674 +111.03685 2.03333 +120.043625 0.194051 +128.961166 0.160672 +134.903473 100 +136.010468 1.319921 +152.096802 2.057582 +153.195114 0.915801 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 285.10 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +115.899902 0.471401 +130.05574 1.015761 +134.108276 2.315585 +135.100098 0.917519 +152.049469 100 +153.02829 37.261871 +172.197495 0.619872 +182.029572 0.718345 +200.173035 0.669158 +212.241455 2.387687 +213.32547 1.44472 +270.194824 0.668819 +275.253479 1.315507 +275.982727 1.371453 +284.367188 0.660819 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 372.55 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +123.014877 50.463459 +136.10556 2.075064 +177.196609 0.129355 +193.172653 0.108962 +218.83197 0.099576 +232.18576 1.253082 +273.186066 0.196848 +312.367432 0.11935 +313.089783 0.071357 +330.241882 0.370314 +335.089417 0.263036 +354.986328 0.155165 +363.595734 19.128291 +364.578949 0.06326 +366.096161 0.156332 +371.681671 0.058161 +409.978119 5.871448 +428.306976 0.116704 +468.94931 0.989525 +486.308075 0.113549 +486.978729 0.280859 +490.15448 9.010411 +506.201843 0.882328 +508.05072 2.949743 +524.000549 0.146266 +586.181335 1.952391 +587.361267 0.066079 +590.882507 0.196332 +604.009033 100 +604.80542 0.437705 +609.045227 1.168212 +610.295532 0.129755 +621.520386 2.919993 +622.157043 30.714468 +623.245178 0.168978 +726.382874 0.060265 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 245.08 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +94.961395 0.072072 +96.052345 0.145457 +97.038956 0.59487 +112.978073 100 +115.063248 0.286052 +133.037964 0.787832 +171.171829 0.087965 +215.103409 0.099117 +227.114807 0.89832 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.200000 +# NumPeaks = 271 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39.400002 0.124922 +39.900002 0.062461 +40.099998 0.124922 +40.966667 0.936914 +41.228572 0.874453 +43.086047 5.371643 +43.950001 0.124922 +44.85 0.249844 +45.275 0.249844 +50.799999 0.062461 +52.400002 0.124922 +53 0.437227 +53.27 0.62461 +53.574999 0.249844 +53.900002 0.187383 +55.0983 22.04872 +56.299999 0.187383 +57.05 3.123048 +58 0.062461 +59 0.124922 +59.400002 0.124922 +65.122222 1.686446 +65.562499 0.499688 +65.800003 0.437227 +67.130929 51.093067 +69.110089 21.049344 +69.875002 0.249844 +70.566666 0.374766 +71.143476 1.436602 +71.800003 0.062461 +72.199997 0.062461 +73.099998 0.062461 +75.150002 0.249844 +75.699997 0.249844 +75.900002 0.187383 +77.076712 18.238601 +79.047578 72.204872 +81.124859 100 +83.052688 11.617739 +84.099998 0.062461 +84.400002 0.124922 +84.800003 0.187383 +85.25 0.249844 +87.699997 0.062461 +88 0.062461 +88.300003 0.062461 +88.9 0.312305 +89.5125 0.499688 +89.900002 0.687071 +91.093396 79.450344 +93.103125 79.950031 +95.070781 68.83198 +97.054924 16.489694 +97.900002 0.187383 +98.099998 0.187383 +98.300003 0.062461 +98.5 0.124922 +98.900002 0.124922 +99.199999 0.187383 +100 0.062461 +101.099998 0.124922 +101.400002 0.062461 +101.75 0.249844 +102.350002 0.374766 +103.095453 2.748282 +105.062536 86.695815 +107.066139 51.28045 +109.095594 51.030606 +110.099998 0.249844 +111.067999 1.561524 +113 0.062461 +113.199997 0.062461 +113.5 0.124922 +113.900002 0.062461 +114.149998 0.124922 +115.17073 2.560899 +116.063636 1.374141 +117.067987 20.487196 +119.089937 39.725172 +120.099998 0.562149 +121.139754 15.240475 +121.800003 0.562149 +123.060369 43.972517 +124.300003 0.124922 +125.099998 0.187383 +125.5 0.062461 +125.800003 0.062461 +126 0.062461 +126.199997 0.124922 +127 0.499688 +127.366669 0.749532 +129.076238 12.617114 +131.16617 25.109307 +133.179897 12.117427 +133.800003 0.062461 +134 0.249844 +135.15238 2.62336 +136.100006 0.062461 +136.300003 0.062461 +136.5 0.062461 +137.187498 0.499688 +138.899994 0.124922 +140.050003 0.124922 +140.5 0.249844 +140.699997 0.312305 +141.17619 2.62336 +141.699997 0.749532 +142.137778 5.621487 +143.158475 14.740787 +145.131161 17.239225 +145.849998 0.374766 +147.155921 9.494066 +147.800003 0.187383 +148 0.374766 +148.399994 0.249844 +149.168518 3.372892 +149.75 0.124922 +150.100006 0.062461 +150.5 0.124922 +151.100001 0.187383 +152.075005 0.499688 +152.300003 0.187383 +152.5 0.187383 +153.060001 0.312305 +153.399994 0.062461 +153.800003 0.124922 +154 0.187383 +154.333328 0.374766 +154.800003 0.499688 +155.252633 1.186758 +155.600006 0.312305 +157.121951 10.243598 +159.115386 12.99188 +161.133627 7.058089 +161.899994 0.124922 +162.300003 0.124922 +162.600006 0.187383 +163.2 1.998751 +164.25 0.124922 +165.199997 0.499688 +165.600006 0.062461 +165.899994 0.062461 +166.899994 0.249844 +167.399994 0.124922 +167.899994 0.124922 +168.5 0.187383 +169.058337 1.499063 +171.0625 4.996877 +172.199997 0.499688 +172.399994 0.62461 +173 1.436602 +173.199997 2.061212 +174 0.124922 +174.300003 0.062461 +174.600006 0.124922 +175.416662 0.374766 +176.100001 0.187383 +176.399994 0.062461 +176.899994 0.312305 +177.399994 0.187383 +177.699997 0.124922 +178.1 0.437227 +178.600006 0.062461 +179 0.187383 +179.199997 0.124922 +180 0.124922 +180.199997 0.124922 +181.100006 0.124922 +181.399994 0.124922 +181.799998 0.187383 +182.800003 0.562149 +183 0.62461 +183.783335 0.374766 +184.200003 1.186758 +185.187879 4.122423 +186.133334 0.749532 +187.20714 0.874453 +187.939996 0.62461 +189.123405 5.87133 +189.800003 0.062461 +190.25 0.499688 +190.899994 0.249844 +191.199997 0.249844 +191.399994 0.062461 +191.600006 0.062461 +192.199997 0.062461 +193.899994 0.062461 +194.800003 0.124922 +195.150002 0.124922 +195.399994 0.062461 +195.699997 0.062461 +196.199997 0.124922 +196.600006 0.062461 +197.162502 0.999375 +198.166665 0.749532 +199.290243 5.121799 +199.800003 0.312305 +200 0.437227 +200.440002 1.249219 +202.140192 13.054341 +203.299999 0.499688 +204.600006 0.062461 +205.199997 0.062461 +209.150002 0.124922 +210.100006 0.124922 +210.449997 0.124922 +210.899994 0.062461 +211.100006 0.312305 +211.5 0.312305 +212.199997 0.187383 +213.020001 1.249219 +213.399996 0.874453 +213.914287 0.874453 +215.153208 16.552155 +216.018181 1.374141 +217.067743 1.93629 +217.849998 0.124922 +218.200005 0.249844 +218.800003 0.062461 +219.349998 0.124922 +223 0.124922 +223.399994 0.062461 +223.899994 0.124922 +224.300003 0.062461 +225.08125 0.999375 +226.155103 3.060587 +227.238461 1.623985 +228.199997 0.749532 +228.487499 0.499688 +229.203572 3.497814 +230.025002 1.499063 +230.600006 0.124922 +231 0.124922 +232.349998 0.124922 +237.699997 0.062461 +238 0.062461 +238.199997 0.187383 +239.175862 1.811368 +239.800003 0.062461 +240.259998 0.62461 +241.257143 0.874453 +242.399994 0.312305 +243.085713 0.874453 +243.5 0.312305 +244 0.62461 +244.325001 0.499688 +244.600006 0.187383 +245.257141 0.874453 +245.800003 0.062461 +246.600006 0.062461 +251.600006 0.062461 +252.699997 0.062461 +253.300003 0.062461 +253.600006 0.187383 +254 0.124922 +255.150002 1.374141 +255.600006 0.62461 +256.200012 0.124922 +256.849991 0.374766 +257.200012 0.249844 +257.5 0.187383 +257.725006 0.249844 +258.216675 0.749532 +258.799988 0.062461 +270.799988 0.062461 +271 0.249844 +271.5 0.124922 +271.799988 0.062461 +272.299988 0.249844 +273.399994 0.936914 +273.799988 0.124922 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 68.14380000002984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.300000 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +80.5 0.10627 +81.199997 0.10627 +90.800003 0.10627 +91 0.10627 +98.900002 0.10627 +100.900002 0.10627 +104.699997 0.10627 +104.900002 0.10627 +106.800003 0.21254 +107.400002 0.21254 +109.199997 0.10627 +120.800003 0.10627 +127 0.10627 +129.100006 0.10627 +131.199997 0.10627 +132.800003 0.10627 +135 0.10627 +139.199997 0.10627 +143.899994 0.10627 +144.899994 0.42508 +145.5 0.10627 +147.100006 0.21254 +150.800003 0.10627 +156.899994 0.10627 +158 0.10627 +159 0.31881 +159.300003 0.10627 +163.100006 0.10627 +164.899994 0.10627 +165.100006 0.10627 +167.199997 0.10627 +171.300003 0.10627 +171.5 0.10627 +172.5 0.10627 +172.699997 0.10627 +173.349998 0.42508 +174.699997 0.21254 +177.100006 0.10627 +177.399994 0.10627 +182.399994 0.10627 +182.899994 0.10627 +183.25 0.21254 +184.399994 0.10627 +184.699997 0.10627 +185.100001 0.63762 +185.399994 0.10627 +187 0.10627 +196.75 0.21254 +197 0.21254 +197.199997 0.21254 +198.100006 0.10627 +199.062504 1.700319 +199.399994 0.53135 +199.899994 0.21254 +200.75 0.21254 +201.199997 0.10627 +201.449997 0.21254 +203 0.21254 +205.399994 0.10627 +207.199997 0.10627 +209.100006 0.10627 +213 0.31881 +213.5 0.10627 +214 0.10627 +214.600006 0.10627 +215.100006 0.42508 +215.424995 0.42508 +217.100006 0.31881 +218.699997 0.10627 +219.399994 0.10627 +225.699997 0.10627 +226.899994 0.10627 +227.199997 0.10627 +228.199997 0.10627 +228.899994 0.10627 +229.100006 0.10627 +229.449997 0.21254 +231 0.31881 +231.300003 0.10627 +231.5 0.10627 +232.699997 0.10627 +233.5 0.10627 +235.199997 0.21254 +237.600006 0.10627 +241.399994 0.10627 +244.399994 0.10627 +245.050003 0.21254 +245.600001 0.63762 +249.100006 0.10627 +254 0.10627 +254.399994 0.10627 +254.699997 0.63762 +255.275002 5.100956 +256.100006 0.10627 +258.899994 0.31881 +259.315383 1.381509 +263.100006 0.42508 +273.172233 1.912859 +273.799988 0.10627 +276.100006 0.10627 +288.200012 0.10627 +289.399994 0.10627 +289.899994 0.21254 +290.200012 0.21254 +291.315727 100 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.200000 +# NumPeaks = 261 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.700001 0.039154 +41.299999 0.039154 +42.099998 0.039154 +42.900002 0.195771 +43.299999 0.156617 +44.5 0.039154 +52.799999 0.039154 +53.299999 0.078309 +54.200001 0.078309 +54.5 0.117463 +55.028572 0.54816 +55.799999 0.039154 +56 0.039154 +56.400002 0.039154 +56.65 0.078309 +56.900002 0.117463 +57.166667 0.234926 +58.900002 0.039154 +59.400002 0.039154 +62.799999 0.039154 +64.699997 0.039154 +64.900002 0.039154 +65.099998 0.078309 +66 0.039154 +66.599998 0.430697 +67.096039 3.954581 +68.350002 0.156617 +69.091305 3.602193 +70.099998 0.078309 +71.139998 0.391543 +72.75 0.078309 +76.199997 0.039154 +76.5 0.078309 +76.699997 0.195771 +77.049999 0.313234 +78.5 0.352388 +79.001493 5.246672 +79.400002 0.82224 +81.107197 20.673453 +82.233332 0.234926 +83.123009 4.424432 +84.5 0.195771 +85.1 0.391543 +87.5 0.039154 +88.800003 0.039154 +89.300003 0.039154 +89.599998 0.078309 +91.06 5.090055 +91.975 0.469851 +93.107114 19.81206 +95.037736 20.751762 +96.066666 0.234926 +97.074242 10.336727 +97.900002 0.039154 +98.28 0.391543 +99.1625 0.626468 +101 0.039154 +102.5 0.039154 +103.124999 0.313234 +103.775002 0.156617 +105.063782 12.216132 +107.046109 27.173062 +109.070328 47.768207 +110.040001 0.391543 +110.5 0.195771 +111.084849 2.584182 +111.900002 0.039154 +112.400002 0.039154 +113 0.195771 +113.5 0.039154 +114.966667 0.234926 +115.900002 0.117463 +116.099998 0.078309 +117.100001 2.66249 +117.699997 0.156617 +118 0.117463 +118.275002 0.313234 +119.095935 9.63195 +121.112619 16.444792 +123.055308 54.581049 +124.199997 0.039154 +124.699997 0.039154 +124.989474 0.743931 +125.360002 0.195771 +125.800003 0.039154 +126.800003 0.117463 +127.049999 0.078309 +127.300003 0.039154 +127.5 0.039154 +127.850002 0.156617 +128.300003 0.117463 +129.032 0.978857 +130.100006 0.27408 +131.142678 6.14722 +131.899994 0.352388 +133.097092 10.767424 +133.959999 0.391543 +135.112403 10.101801 +136.100006 0.195771 +137.259998 2.740799 +138.150002 0.078309 +138.899994 0.117463 +139.228572 0.27408 +139.600006 0.039154 +140.699997 0.039154 +141 0.117463 +141.199997 0.117463 +143.122859 2.740799 +143.899994 0.469851 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0.117463 +179.199997 0.234926 +180.199997 0.078309 +181 0.469851 +181.300003 0.27408 +181.949997 0.156617 +182.399994 0.078309 +182.899994 0.039154 +183.200002 0.234926 +183.600006 0.039154 +184 0.117463 +184.266668 0.234926 +185.133058 9.475333 +186.150002 0.54816 +187.203049 6.4213 +188.399994 0.234926 +189.282525 4.03289 +190 0.039154 +190.639999 0.195771 +191.207144 1.096319 +193.100006 0.117463 +194.699997 0.117463 +194.924995 0.156617 +195.333333 0.234926 +196 0.039154 +196.199997 0.039154 +196.75 0.078309 +197 0.195771 +199.211 23.492561 +201.160578 4.072044 +201.973332 1.174628 +202.239473 1.487862 +203.251638 9.553641 +204.300003 0.039154 +204.699997 0.156617 +205.299999 0.313234 +207 0.039154 +207.399994 0.039154 +207.899994 0.039154 +208.399994 0.039154 +208.899994 0.078309 +209.300003 0.078309 +209.5 0.039154 +210.199997 0.039154 +210.600006 0.039154 +211.062504 0.313234 +211.399996 0.27408 +211.699997 0.039154 +212.139999 0.195771 +213.20743 12.646829 +215.192202 17.071261 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+272.399994 0.195771 +273.306362 65.23101 +275.799988 0.039154 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 68.14380000002984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.300000 +# NumPeaks = 368 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +40.5 1 +40.799999 1 +41.099998 2 +41.4 3 +41.900002 1 +42.099998 2 +42.35 2 +42.799999 8 +43.191666 24 +45.099998 1 +45.299999 1 +51.200001 1 +51.799999 1 +52.900002 1 +53.299999 1 +54.400002 2 +54.700001 7 +55.200001 13 +55.700001 2 +56.299999 1 +56.700001 1 +57.028571 7 +57.400002 1 +59.450001 2 +60.299999 1 +64 1 +64.699997 1 +65.199997 2 +65.800003 1 +66.199997 3 +66.699997 5 +67.177273 44 +68.149998 2 +68.5 2 +69.014285 14 +69.950001 2 +70.350002 2 +71.071427 14 +71.699997 1 +75.900002 2 +76.300003 1 +76.800003 3 +77.0125 8 +77.599998 1 +77.900002 1 +79.066667 66 +79.900002 2 +80.099998 2 +81.156 100 +82.149998 6 +82.400002 3 +82.599998 4 +82.975 4 +83.25 6 +84.400002 2 +84.599998 1 +85.300001 6 +85.900002 1 +89.25 2 +89.699997 1 +91.062162 74 +91.800003 3 +92.199997 4 +92.400002 5 +93.101817 55 +94.599998 6 +95.054166 48 +95.800003 2 +96.099998 3 +96.400002 1 +96.800003 3 +97.300003 8 +97.800003 1 +98.400002 1 +99.099998 2 +99.5 1 +101 2 +101.199997 1 +101.400002 1 +102.199997 1 +102.400002 2 +102.900002 1 +103.099998 2 +103.5 1 +103.950001 2 +105.036508 63 +105.699997 3 +106.240001 5 +106.884212 38 +107.277779 27 +107.900002 1 +108.099998 1 +108.400002 1 +108.800003 5 +109.400002 3 +109.800003 1 +110.099998 1 +110.400002 4 +111.124998 4 +111.800003 1 +112.900002 1 +114.099998 1 +114.400002 1 +114.900002 5 +115.5 1 +115.800003 1 +116.099998 1 +116.400002 2 +117.053845 13 +118 1 +118.199997 2 +118.924001 25 +119.300003 14 +120.049999 2 +120.400002 1 +121.100002 20 +123.039999 5 +123.5 2 +124.800003 1 +125.199997 2 +126.400002 1 +126.900002 2 +127.25 2 +128.283335 6 +128.916664 12 +130.025002 4 +130.300003 3 +130.550003 2 +131.181818 33 +132.100006 3 +132.300003 5 +133.066671 18 +133.335714 14 +134 2 +134.399994 1 +134.800003 6 +135.300003 4 +136 1 +139 1 +139.199997 1 +140.100001 3 +140.899994 1 +141.399994 2 +141.699997 1 +142.049995 4 +142.399994 3 +142.937496 8 +143.199997 3 +143.399994 4 +143.699997 2 +144.199997 4 +144.600006 3 +145.021054 19 +145.300003 13 +145.800003 2 +146.199997 2 +146.399994 2 +146.600006 1 +147.166665 9 +148.899994 2 +149.5 1 +149.699997 1 +150.5 1 +150.699997 1 +150.899994 2 +151.150002 2 +151.600006 2 +152.199997 2 +152.399994 1 +152.699997 1 +152.899994 1 +153.199997 2 +153.399994 2 +153.699997 1 +154.300003 1 +155.050003 2 +155.300003 2 +156 1 +156.399994 2 +156.600006 1 +157.025002 4 +157.300003 5 +157.849998 4 +158.200002 6 +158.800003 7 +159.200002 27 +160.100006 2 +161.199997 6 +161.600006 1 +162.5 1 +162.699997 3 +162.949997 6 +163.399994 2 +163.699997 2 +164.100006 2 +165.133336 6 +165.600006 3 +166.199997 2 +167.25 2 +167.699997 1 +168 1 +168.199997 1 +168.699997 1 +168.899994 1 +169.199997 2 +169.399994 1 +169.600006 2 +169.899994 1 +170.100006 1 +170.550003 2 +171.199997 7 +171.699997 1 +171.899994 2 +173.259998 10 +173.800003 1 +174.899994 4 +175.233332 6 +175.699997 1 +176.125 8 +176.399994 3 +177.199997 4 +177.699997 1 +177.899994 7 +178.125004 8 +178.5 4 +179.17 10 +181.5 2 +183 1 +183.5 1 +184 1 +184.300003 1 +185.160001 10 +185.5 1 +186.100006 2 +186.399994 2 +186.899994 2 +187.300003 1 +187.600006 1 +188.300003 2 +188.908332 24 +189.387495 8 +189.600006 3 +189.899994 1 +190.125004 4 +190.399994 3 +190.600006 5 +191.02857 14 +192.174998 20 +192.600006 1 +193.100006 2 +193.300003 3 +194.100006 2 +194.399994 2 +194.899994 1 +197 1 +197.199997 1 +197.399994 1 +198.699997 2 +198.899994 1 +199.125004 4 +199.800003 2 +200.100006 2 +200.399994 1 +200.600006 1 +200.899994 2 +201.100006 1 +202.136842 38 +202.899994 9 +203.300003 10 +203.800003 3 +204.139999 5 +204.399994 2 +205.012501 8 +205.374996 8 +205.800003 2 +206.25 4 +207.139999 5 +207.399994 1 +208.199997 1 +208.399994 1 +209.199997 1 +210.800003 1 +211.100006 1 +211.300003 1 +212 1 +212.5 1 +212.800003 2 +213.050003 2 +213.449997 4 +214.100006 2 +214.300003 3 +215.03 20 +215.849998 6 +216.199997 9 +216.899994 3 +217.199997 7 +217.699997 2 +218.083338 6 +218.5 1 +219.077779 18 +220.071433 14 +220.75 2 +221.100006 1 +221.300003 2 +222.100006 1 +223.100006 1 +225.5 1 +226 2 +226.399994 1 +227.150002 2 +228 2 +229.066666 6 +229.899994 2 +230.233337 6 +231.100006 10 +231.600006 1 +232 4 +233.075003 16 +234.199997 1 +234.399994 3 +234.699997 1 +235.199997 3 +235.5 1 +236.100006 1 +237.399994 1 +239.899994 2 +240.100006 2 +240.899994 1 +241.300003 3 +242.300003 1 +242.800003 1 +243 2 +243.199997 1 +243.399994 2 +243.75 2 +244.325001 8 +245.060001 5 +246 1 +246.199997 1 +247.133336 6 +247.525002 4 +248.399994 7 +248.600006 1 +249.449997 2 +250.300003 1 +255.100006 1 +255.300003 1 +257.100006 1 +258.200012 1 +258.700012 1 +259.200012 2 +261.100006 7 +261.5 9 +262.299988 1 +263.100006 1 +263.349991 4 +273.200012 1 +273.449997 2 +274.5 1 +274.799988 1 +275.100006 2 +276 1 +276.399994 2 +276.799988 1 +288.899994 1 +289.399994 1 +291.200012 1 +291.399994 1 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 208 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.799999 0.007912 +39.299999 0.003956 +40.4 0.011868 +40.776471 0.067255 +41.163635 0.043518 +42 0.003956 +43.116666 0.094948 +45.200001 0.003956 +51 0.007912 +51.35 0.007912 +52.599998 0.003956 +52.966667 0.023737 +53.5 0.023737 +53.700001 0.003956 +53.900002 0.011868 +55.076142 1.558729 +56.200001 0.015825 +56.400002 0.007912 +57.099998 0.094948 +57.362501 0.063299 +57.599998 0.007912 +59 0.003956 +64.099998 0.003956 +65.079412 0.13451 +67.116802 8.758951 +69.157292 2.658543 +70.199999 0.011868 +70.5 0.007912 +70.800003 0.015825 +71.049999 0.047474 +71.649998 0.007912 +71.900002 0.003956 +73.199997 0.003956 +75 0.007912 +75.199997 0.003956 +75.400002 0.003956 +75.699997 0.007912 +76 0.019781 +77.061112 0.925743 +79.044593 10.681647 +81.100904 35.90616 +83.115006 7.223959 +84.599998 0.011868 +84.866669 0.023737 +85.199997 0.019781 +86 0.003956 +87.300003 0.003956 +87.599998 0.003956 +88.099998 0.015825 +89.300003 0.027693 +91.045197 14.250109 +93.102384 18.590023 +95.070694 26.162124 +96.383335 0.047474 +97.091 0.791233 +99.599998 0.003956 +100.549999 0.007912 +101 0.003956 +101.840001 0.019781 +103.096152 0.10286 +103.300003 0.106816 +105.040679 28.903746 +107.046382 21.980457 +109.090333 10.559006 +110 0.015825 +110.952501 0.158247 +113.099998 0.003956 +113.800003 0.011868 +115.006154 0.257151 +117.080374 7.619575 +119.076062 13.32041 +121.08395 13.359972 +123.084449 4.375519 +125.074999 0.015825 +125.300003 0.015825 +125.699997 0.007912 +125.900002 0.003956 +126.350002 0.007912 +126.800003 0.023737 +127 0.019781 +127.300003 0.031649 +127.5 0.023737 +128.206121 0.387704 +129.067447 3.548681 +131.12921 15.318274 +133.144103 14.28967 +135.128609 9.182261 +135.883329 0.023737 +137.131406 0.478696 +138.699997 0.003956 +138.899994 0.003956 +139.100006 0.003956 +139.300003 0.003956 +140 0.011868 +140.199997 0.003956 +141.08125 0.126597 +143.099705 6.701745 +145.106221 42.477351 +147.157465 28.618903 +149.141208 5.894687 +150.199997 0.003956 +151.206779 0.466828 +151.800003 0.003956 +152 0.015825 +152.199997 0.007912 +152.449997 0.015825 +152.899994 0.007912 +153.100006 0.003956 +153.300003 0.003956 +153.550003 0.007912 +154.199997 0.019781 +155.07069 0.229458 +157.149665 7.097361 +159.143046 37.037623 +161.139008 31.764054 +163.176359 1.891047 +164.25 0.007912 +164.600006 0.003956 +164.899994 0.015825 +165.399994 0.007912 +165.849998 0.007912 +166.399994 0.007912 +166.800003 0.015825 +167.150002 0.031649 +168.199997 0.023737 +169.129271 0.324406 +171.096051 9.217866 +173.190314 31.530641 +175.175351 5.649405 +175.999998 0.031649 +176.5 0.023737 +177.239147 1.020691 +178.100006 0.003956 +178.300003 0.003956 +178.699997 0.003956 +178.949997 0.007912 +179.399994 0.003956 +180 0.007912 +180.300003 0.015825 +181.137503 0.031649 +181.399994 0.015825 +182 0.027693 +182.216665 0.047474 +183.215625 0.506389 +185.159204 19.084543 +187.183492 11.646952 +189.22486 7.065712 +190 0.007912 +192.300003 0.003956 +192.949997 0.015825 +193.266668 0.023737 +193.5 0.007912 +193.800003 0.007912 +194 0.007912 +194.399994 0.007912 +194.600006 0.003956 +194.899994 0.027693 +196.199997 0.031649 +197.226022 1.064209 +199.204194 32.262531 +201.18303 8.485975 +202.083338 0.023737 +202.600006 0.003956 +204 0.007912 +207.100006 0.007912 +207.550003 0.007912 +208 0.003956 +208.550003 0.007912 +208.974998 0.015825 +209.216665 0.023737 +209.5 0.011868 +209.699997 0.003956 +210.199997 0.007912 +211.101828 0.648811 +213.229627 9.320726 +215 0.003956 +220.899994 0.003956 +221.199997 0.003956 +221.5 0.003956 +221.899994 0.007912 +222.349998 0.007912 +222.800003 0.047474 +223.163637 0.087036 +224.300003 0.011868 +225.139364 0.37188 +226.227778 1.281798 +227.254298 3.774182 +236.699997 0.003956 +237.179999 0.039562 +238 0.011868 +238.300003 0.003956 +238.600006 0.003956 +238.825001 0.015825 +239.200001 0.043518 +239.5 0.023737 +240.298921 1.467737 +241 0.007912 +244.199997 0.003956 +248.899994 0.003956 +250.899994 0.007912 +251.199997 0.015825 +251.699997 0.007912 +252.150002 0.007912 +252.800003 0.090992 +253.328916 0.656724 +255.316125 100 +257 0.003956 +265.5 0.003956 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.991493 34.359732 +79.957832 10.471832 +95.95266 74.392388 +96.960403 100 +138.970306 2.057044 +178.036636 3.48237 +259.013519 3.499177 +299.071289 3.687306 + +# SampleName = Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) +# InChI = InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1 +# InChIKey = PLKUTZNSKRWCCA-LTSKFBHWSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 611 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100011001000010000000001000000000000000011100000010010001000100110000001001011100011000011110011110001011010101101111000000000000000000000000000 +50.559452 1.063079 +51.429657 1.015971 +51.599426 1.036398 +74.787674 2.319323 +86.514412 1.043197 +109.716629 1.396942 +117.253456 1.02514 +119.270805 1.06381 +123.608383 1.090433 +185.958588 1.28956 +188.103531 1.579073 +200.193909 1.135676 +291.609924 2.665101 +299.149689 5.050945 +303.051544 4.535362 +329.931976 1.033091 +372.210663 1.008475 +410.939972 1.009662 +413.666626 1.019323 +417.737122 1.112268 +449.1091 34.51116 +450.113373 4.410076 +611.161987 100 +612.16687 15.80959 +1019.667786 1.1501 +1155.235107 1.015708 +1302.372314 1.20802 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +74.767151 1.472954 +74.991554 52.641788 +79.957932 8.470699 +80.965584 1.946797 +95.952721 78.017625 +96.960472 100 +96.974396 1.358721 +101.024467 1.412399 +134.028564 6.738535 +179.99733 3.103448 +259.012695 2.866088 +274.990326 2.4898 +299.069214 2.439058 + +# SampleName = Glucoerucin +# InChI = InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H +# InChIKey = GKUMMDFLKGFCKH-URYVQPGZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -46.21831600002224 +# MSLevel = MS2 +# IonizedPrecursorMass = 420 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101101111000111110010011101011011101110111000000000000000000000000000 +74.991631 6.627222 +79.957954 4.393977 +85.029945 0.82624 +95.952667 27.424713 +96.91877 0.855456 +96.946358 1.127531 +96.960365 100 +96.972633 0.839725 +127.924698 0.759499 +128.932709 0.97711 +178.036957 4.741439 +195.033875 0.775409 +224.008133 0.786993 +226.98822 1.679025 +227.024323 0.845182 +259.013397 4.906264 +274.990936 4.376713 +299.066254 1.196674 +340.090515 0.885736 +420.046844 26.628961 +421.0495 4.006201 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 391.29 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +113.123627 0.328345 +121.058754 0.481699 +149.026108 100 +166.987183 22.824393 +193.289337 0.146274 +259.958588 1.504038 +260.730957 10.439377 +261.511688 0.088243 +277.317139 0.067085 +278.515472 2.355948 +279.142029 32.644301 +293.12854 0.102836 +316.962708 0.475414 +335.475433 0.059832 +371.304413 0.102892 +373.144684 0.543597 +374.169586 0.091203 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 173.02 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +57.021126 0.440354 +71.944176 0.070962 +73.031906 0.094118 +74.955353 2.613831 +81.033157 0.051768 +89.115494 0.226592 +90.104187 0.230129 +98.912537 100 +99.7771 0.11246 +102.018677 0.052626 +116.959885 0.080188 +126.923874 0.091927 +128.847 0.09193 +131.820084 0.607665 +141.049454 0.097771 +143.040054 0.099467 +154.994675 3.132424 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 171.15 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +54.872833 0.083601 +57.000473 1.526635 +66.938484 0.084332 +69.208679 0.127657 +71.936821 19.680043 +73.014641 2.181233 +82.972748 0.358971 +88.990799 100 +92.017776 0.247939 +92.966232 0.275206 +99.148239 0.252706 +100.343552 0.125177 +101.040405 1.089107 +109.043991 0.491761 +124.983734 0.081119 +126.151871 0.068493 +129.133026 0.359055 +130.056473 0.115538 +135.141144 0.124612 +152.146439 0.061714 +153.144745 0.161805 +157.043991 0.061637 + +# SampleName = Isocitrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) +# InChIKey = ODBLHEXUDAPZAU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 224.13 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +77.045418 1.055485 +79.036476 5.059354 +88.017654 0.090444 +90.970894 1.86784 +92.960892 16.350886 +117.128159 0.07199 +119.102737 0.866732 +120.97995 18.948203 +147.011826 0.062186 +149.106018 0.183712 +150.126938 0.350386 +164.996643 100 +168.036606 0.343207 +178.136734 1.185094 +179.142151 1.27095 +180.14328 0.469174 +183.012161 0.608536 +193.919556 0.073573 +196.360962 0.083666 +201.151306 0.051963 +206.078537 0.195948 +207.229721 1.202296 +208.166641 5.012394 +209.051025 0.078375 +210.236221 0.71921 +215.084396 0.324111 +223.931931 0.08377 +224.987137 0.12247 +226.031479 0.514609 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +69.999039 100 +70.947281 0.931892 +73.946098 0.150871 +74.893784 0.06195 +88.028671 1.347278 +97.94577 0.603048 +99.14006 0.079217 +116.023819 0.114827 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 331.06 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +97.165741 1.32221 +119.132538 0.728904 +136.14621 55.529689 +137.123398 2.329399 +148.15744 0.167958 +159.030334 0.081668 +162.117722 0.251548 +173.180527 0.128432 +174.211884 0.067122 +176.179733 0.467253 +177.087387 1.514743 +178.255859 0.40364 +186.22139 0.324421 +187.137756 0.062215 +190.277176 1.207075 +191.255859 0.102146 +202.232132 0.134866 +204.121185 3.326355 +205.165146 0.255083 +208.220001 0.282819 +214.162231 3.84206 +215.23111 0.345239 +216.262848 0.163137 +232.239563 8.179845 +233.302155 0.664337 +250.1716 5.264108 +251.237549 0.477352 +270.178314 0.301057 +284.178711 0.158873 +302.331665 0.084778 +312.174744 100 +313.111908 7.790374 +330.098114 0.053991 + +# SampleName = Isocitrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) +# InChIKey = ODBLHEXUDAPZAU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 193.03 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +69.157845 0.098722 +87.088928 0.075957 +99.126114 0.050245 +115.215408 0.056823 +116.121292 0.142236 +119.207382 0.178689 +135.865433 0.350938 +136.952316 0.204678 +146.882004 3.06289 +151.999863 2.000588 +156.984802 2.231647 +165.269699 0.094063 +170.112396 2.743971 +172.094376 0.093921 +174.952713 100 +184.69487 0.096569 +193.017899 0.088032 +194.315018 0.059773 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 659.11 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +204.002197 0.35412 +214.094894 0.369784 +232.23204 0.723028 +250.321564 0.39411 +312.118958 8.759915 +330.14209 100 +987.674988 0.425861 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.10 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +70.093597 1.448317 +87.913574 0.107488 +97.154846 0.117093 +115.050308 100 +115.99649 70.573368 + +# SampleName = Isocitrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) +# InChIKey = ODBLHEXUDAPZAU-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 175.02 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +56.128662 0.212881 +57.058136 1.298809 +60.075123 0.96508 +72.249832 0.194606 +81.105896 0.675911 +88.031769 40.209131 +91.24762 0.329298 +95.042694 0.323216 +101.108368 0.767451 +103.044083 0.347425 +105.118576 0.323103 +106.033981 0.465815 +107.079605 0.371539 +108.208511 0.212953 +110.879486 0.232035 +111.748627 0.175349 +113.199478 0.19453 +115.167953 1.007167 +116.118027 1.27831 +117.953049 13.221421 +119.133179 2.856077 +121.993256 7.749924 +128.912018 23.559902 +130.055405 43.439467 +131.983841 100 +133.168961 34.212123 +134.126938 0.25142 +142.240799 0.540434 +144.012619 1.691427 +145.160934 12.672806 +146.147934 14.593727 +147.111771 8.393158 +153.166245 0.478047 +156.983353 73.09458 +158.061172 5.61326 +159.105118 21.104708 +160.187515 6.955377 +172.277023 0.515544 +174.225021 2.170526 +175.197433 1.081807 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 330.06 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +97.003716 1.569936 +119.044296 0.919376 +135.983246 68.796526 +136.933594 0.052251 +148.169769 0.153628 +161.134857 0.050523 +162.128571 0.186122 +173.144241 0.131616 +176.079529 0.525225 +177.068298 1.881969 +178.035019 0.381007 +186.140152 0.451611 +187.034149 0.076828 +190.11673 1.192479 +202.183289 0.341044 +204.086792 3.956569 +208.178864 0.288975 +214.065491 4.940869 +216.197479 0.180191 +232.163513 9.629124 +250.15036 5.405521 +270.169739 0.186875 +284.22818 0.136834 +302.2771 0.051129 +312.112305 100 +330.087708 0.091094 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 223.09 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +111.995758 100 +112.798782 0.051126 +149.087997 0.123948 +207.033218 1.404751 +208.998886 0.233758 +225.107956 0.186662 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 158.00 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +57.930004 0.115275 +75.107224 0.050349 +78.952354 0.141976 +84.101563 0.06931 +88.912918 0.055682 +102.011841 0.105589 +106.969238 34.271662 +108.94371 0.1347 +112.092209 0.608793 +113.042419 0.123141 +114.065048 0.487897 +114.978348 0.149631 +116.910797 100 +124.928741 0.276309 +127.246567 0.058894 +128.959152 0.091034 +130.04155 0.527439 +136.941483 0.124434 +138.712341 0.124919 +139.961258 0.550857 +141.115494 0.629211 +143.322403 0.096695 +158.068085 0.238022 +159.037704 0.058861 +175.789963 0.114937 +254.366699 0.062329 +326.291962 0.051951 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 112.05 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +68.902374 47.594663 +94.973404 100 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 120.04 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +88.149788 0.329285 +91.986679 100 +99.535202 0.870985 +120.130997 4.966862 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 139.06 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +120.99205 100 + +# SampleName = ORTH0-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = RWZYAGGXGHYGMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 138.06 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000001000000000000100000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +119.981491 100 +120.742554 0.053974 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 176.10 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +70.089081 0.069243 +113.156357 0.198321 +115.074234 0.676208 +116.092255 0.064262 +130.137451 0.346227 +133.147705 0.454651 +141.015625 0.057972 +159.063126 100 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 159.08 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +69.942619 55.780852 +71.979507 0.241117 +74.111168 0.066023 +85.995094 0.133528 +86.995987 1.784226 +97.059998 9.521078 +97.970062 0.495978 +107.075485 0.281503 +113.059845 56.184246 +114.076202 15.785311 +115.019852 100 +116.053452 3.775755 +116.969025 0.65544 +117.9552 0.276865 +131.003769 1.59958 +141.005569 15.197795 +142.037048 2.447088 +144.046555 0.350861 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 348.07 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +108.995361 0.147316 +119.066574 6.808435 +135.991882 100 +136.966064 0.271739 +250.203369 0.304634 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 351.20 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +113.178055 0.347252 +114.162033 0.056189 +115.110176 0.773238 +116.089241 0.087328 +140.915909 0.063684 +158.127655 0.257647 +159.185181 14.874162 +176.099274 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 137.06 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +93.965027 21.038745 +95.087021 23.315271 +112.019623 4.643106 +119.071198 100 +120.067688 25.664392 +137.068054 4.029902 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 136.06 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +57.869255 14.413217 +72.124252 10.804221 +87.975784 50.951032 +89.646454 15.125324 +91.019058 30.278006 +93.881027 25.255109 +107.249222 17.377713 +108.073502 40.620578 +115.693375 34.140606 +117.064667 24.522803 +117.987259 100 +119.053635 89.736322 +124.447357 34.132692 +136.093002 47.211231 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 136.06 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +104.053009 35.556266 +119.110977 100 + +# SampleName = Adonitol +# InChI = InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- +# InChIKey = HEBKCHPVOIAQTA-ZXFHETKHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 135.07 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001010011000001110000010000011010101000010000000000000000000000000000 +56.995621 13.137861 +58.758987 0.499078 +69.013504 5.457644 +71.001785 3.39296 +73.113281 0.56412 +89.022644 3.952112 +90.038239 3.978602 +98.89859 63.674313 +102.81076 1.21418 +106.962616 10.655992 +113.894653 0.305406 +114.591949 0.305782 +117.026672 100 +119.267822 0.416026 +122.506882 0.416171 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 349.07 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +109.013443 0.150504 +118.995323 5.811608 +120.113457 0.423605 +135.973129 100 +136.955978 8.205621 +250.252808 0.378309 +330.063416 0.073459 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +69.947968 100 +70.72628 0.056955 + +# SampleName = Adonitol +# InChI = InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- +# InChIKey = HEBKCHPVOIAQTA-ZXFHETKHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 176.10 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001010011000001110000010000011010101000010000000000000000000000000000 +70.03476 0.056575 +87.951263 0.059581 +94.025421 0.058202 +113.130096 0.243955 +115.050476 0.588708 +116.151505 0.11819 +119.328659 0.061216 +120.155029 0.257551 +130.118988 0.371835 +130.982269 0.055911 +132.018555 0.078213 +133.113876 0.751912 +141.140396 0.063303 +158.031891 2.515128 +159.020233 100 +160.172104 0.107976 + +# SampleName = Adonitol +# InChI = InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- +# InChIKey = HEBKCHPVOIAQTA-ZXFHETKHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 153.08 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000000001010011000001110000010000011010101000010000000000000000000000000000 +57.011864 0.620429 +69.041397 0.376035 +71.069862 0.395861 +99.018021 7.149915 +109.071228 0.08231 +112.058487 0.152943 +117.073792 10.567198 +132.623764 0.057376 +135.007584 100 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 102.12 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +57.992393 4.657601 +79.57885 0.408604 +85.126419 8.544564 +93.528397 100 +94.38472 0.138962 +112.087723 0.208942 +129.106369 0.76118 +146.142746 6.305586 +186.258179 0.309605 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 110.07 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +65.26358 2.449028 +80.898438 100 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 231.13 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.060623 0.442029 +116.008911 100 +187.052994 0.069369 +213.016846 0.1869 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 146.17 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +57.951824 5.436684 +71.985756 65.423933 +75.025009 27.712316 +83.896774 0.104308 +88.971863 0.093028 +112.020737 23.888239 +112.620773 0.093906 +127.165894 0.052161 +129.128494 100 +136.990128 0.079812 +137.632858 0.149491 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 129.14 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +57.982933 1.519877 +72.090401 3.256449 +84.073647 0.773697 +112.029327 100 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 203.22 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +72.082863 0.257029 +84.126968 0.328944 +112.072922 15.022353 +129.085663 100 +185.209702 0.065084 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 271.07 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +135.032867 100 +202.997818 1.883716 + +# SampleName = Hypotaurine +# InChI = InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +# InChIKey = VVIUBCNYACGLLV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 251.04 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001010100101100000101000100000001101000101000000100101010000001100000100010101000111000001100000001100101011011010010000000000000000000000000000 +108.016052 1.248224 +117.054031 0.082157 +125.936035 100 +126.790863 0.051595 +160.138809 0.325152 +175.107681 0.053647 +233.063187 0.090174 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 176.12 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +60.029579 43.87577 +61.024586 16.442233 +69.932968 6.368964 +70.969391 9.696501 +71.998047 1.594795 +72.908867 1.285771 +87.183792 0.110931 +93.876465 0.109515 +99.077484 0.205919 +112.095749 2.988708 +113.088821 8.461757 +114.07222 1.858059 +115.103455 3.709831 +116.013992 28.384482 +117.050598 57.89933 +118.939697 0.154278 +120.051559 0.453919 +130.105865 11.147999 +131.106674 36.06857 +132.053329 0.407631 +132.82486 0.303456 +133.964493 0.641471 +134.693161 0.097745 +140.051849 0.387464 +141.128494 4.135465 +142.071365 0.373873 +158.036682 91.985603 +159.100571 100 +175.903412 0.198926 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 175.12 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +59.949654 54.160762 +60.695862 0.051714 +69.960846 13.851897 +72.037979 2.901492 +96.991943 0.806573 +98.078613 0.520366 +112.142166 9.107667 +113.102371 0.932787 +114.133942 4.726779 +115.229965 4.233597 +116.066605 66.863298 +129.992996 43.146914 +131.055557 0.170474 +132.066315 0.441038 +133.075684 1.14411 +140.032867 4.329767 +141.004379 0.62906 +157.114944 78.86227 +158.068558 100 +159.034668 0.061365 +175.132294 0.32276 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 261.13 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +87.953636 6.524282 +129.959061 100 + +# SampleName = D-Gluconic acid +# InChI = InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) +# InChIKey = RGHNJXZEOKUKBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 151.03 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +107.974777 100 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 392.20 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +130.101639 8.57637 +260.967529 100 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 131.08 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +112.934296 100 +113.999084 14.528572 + +# SampleName = D-Gluconic acid +# InChI = InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) +# InChIKey = RGHNJXZEOKUKBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 195.05 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +70.909683 0.171494 +75.061272 2.848331 +84.999237 1.484383 +86.867386 2.50364 +98.915543 7.018602 +111.051987 1.056644 +128.939514 100 +141.020248 0.780491 +149.228745 0.27767 +159.060989 8.450759 +177.014328 16.10298 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 287.13 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +114.054443 2.044254 +131.157593 1.704428 +171.979095 2.045061 +173.10025 77.203181 +183.030884 1.671083 +203.191345 2.04484 +229.102448 70.641671 +241.023804 4.51985 +252.013672 2.045447 +269.224182 100 +270.255768 9.7247 + +# SampleName = L-Ornithine +# InChI = InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = AHLPHDHHMVZTML-BYPYZUCNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 285.15 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001000010000001100100001100101111111010010000000000000000000000000000 +131.065308 100 +171.0186 0.532219 +239.020691 14.573872 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 135.03 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +91.961517 100 +117.13237 1.975169 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 111.01 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +66.907478 100 + +# SampleName = Adenine +# InChI = InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +# InChIKey = GFFGJBXGBJISGV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 134.05 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110011000000000001010010001000000000000001110000000010101010000101000101100001010011101000000000000000000000000000 +106.068466 18.690939 +107.039856 100 + +# SampleName = 3-Phospho-D-glycerate +# InChI = InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H +# InChIKey = OSJPPGNTCRNQQC-UWTATZPHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 187.00 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011000000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +56.874538 0.147567 +69.996864 0.0949 +71.02935 0.246636 +72.009552 0.314242 +81.000732 0.217185 +83.120438 0.189907 +88.029816 26.639097 +89.020981 1.615006 +96.944366 0.222272 +98.873398 33.140276 +105.078583 0.802483 +113.04158 0.050561 +114.939117 0.08918 +116.156082 1.265635 +122.94928 0.275346 +130.054001 7.116214 +131.147812 0.670689 +140.936203 100 +141.987823 1.465544 +142.891785 0.231321 +144.91597 0.426941 +145.939438 1.077314 +150.993134 0.060236 +158.682144 0.130696 +163.944962 0.082765 +165.864334 0.100449 +167.485123 0.05038 +168.93428 35.151309 +170.191254 0.29884 +171.226166 0.088796 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 203.22 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +72.115952 0.274472 +84.102036 0.290878 +112.102722 12.792966 +129.127045 100 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 137.05 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +80.998825 7.386491 +89.125137 1.789261 +94.002472 27.432074 +95.159286 2.696775 +109.951019 44.01008 +119.083939 100 +120.050568 2.523312 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 112.99 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +68.865257 100 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 233.04 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +144.991379 3.045833 +172.214645 8.183833 +187.146591 3.633692 +203.062546 100 +233.375473 3.01906 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 273.08 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +136.97998 100 +137.728607 0.06902 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 104.04 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +58.029408 5.647173 +59.787777 3.745945 +74.013847 100 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 173.10 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +114.067245 0.165983 +130.988358 100 +156.080948 12.602377 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +69.810074 3.726001 +87.944733 100 +113.98674 42.370568 +114.873932 85.09779 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +100.999268 0.520037 +109.032684 9.557906 +126.966248 100 +128.004684 14.226576 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 291.13 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +145.036667 100 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 146.05 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +102.050186 10.741467 +127.964523 100 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 241.09 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +131.040131 1.038516 +173.03154 100 +195.076523 0.11372 +199.065811 0.626496 +224.104248 0.360781 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +71.991196 0.558169 +73.977516 2.368845 +115.979141 38.4399 +127.965652 0.264139 +129.11908 0.133508 +129.985733 1.022024 +132.153702 0.294128 +142.04837 16.466812 +157.192337 0.499663 +159.072189 100 +173.098602 2.128742 +186.052444 7.719799 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 152.00 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +87.923897 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 429.15 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +130.042221 2.284882 +142.196655 1.936455 +159.175385 1.222657 +196.359192 0.242371 +203.126038 28.251974 +224.980392 100 +311.316315 0.325183 +411.197357 0.271388 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 451.21 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +154.051575 2.18903 +163.157272 1.286328 +225.134003 100 +360.971008 0.20075 +376.332184 0.349327 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 225.10 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +86.015045 0.067747 +88.025238 3.204705 +110.119263 5.504599 +134.215149 0.184509 +136.090424 0.353183 +137.1241 0.407393 +139.108353 0.15996 +145.972382 0.394286 +152.077515 0.128569 +154.044479 100 +161.274765 0.21983 +163.118896 30.695396 +164.103165 0.51443 +181.130051 4.445715 +195.986465 0.158877 +206.995056 5.524421 +208.147217 1.131144 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 134.05 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +92.062866 100 + +# SampleName = SUCCINIC ACID +# InChI = InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +# InChIKey = KDYFGRWQOYBRFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 112.99 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +68.915649 100 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 243.06 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +81.94397 0.692172 +95.147537 0.09586 +109.919647 13.350933 +110.988434 12.682599 +116.898178 0.664611 +119.968964 0.095843 +121.91954 0.163743 +124.052307 0.095843 +132.059372 0.610535 +138.115952 0.312662 +140.079788 5.017572 +151.99617 10.46401 +153.037277 9.152541 +164.127396 0.122667 +182.103043 1.881514 +183.027969 1.367215 +200.067093 100 +224.003403 0.123123 +225.001541 0.488906 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 306.08 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +128.019745 8.857094 +135.035583 0.313206 +143.107147 8.351364 +146.170563 0.34746 +160.053802 10.063151 +169.943939 0.381928 +171.074951 0.486396 +177.01181 9.708541 +179.043976 8.039704 +184.789764 0.312324 +197.250549 1.173893 +210.141785 9.001543 +212.898132 2.552347 +228.131531 0.520031 +231.024109 2.30945 +236.215057 0.519167 +242.082733 0.933094 +254.06665 100 +272.161926 78.492749 +278.193115 0.313032 +288.096313 60.971714 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 306.08 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +99.084778 0.328533 +116.091263 0.303656 +119.977379 0.050826 +126.082634 0.077497 +128.111984 12.255005 +143.01239 13.189915 +145.29834 0.448031 +146.154846 1.036665 +153.069214 0.136238 +155.188232 0.077092 +160.124451 12.35223 +166.062683 0.14613 +167.101532 0.889606 +169.163589 0.083859 +171.112457 1.292828 +177.125153 10.065825 +179.194519 12.774873 +185.183167 0.853863 +192.166702 0.124296 +197.169159 1.315744 +210.195892 6.855542 +213.202606 2.176272 +215.15686 0.05099 +228.218353 0.736017 +231.22168 1.308834 +236.250641 0.820792 +242.104553 1.573614 +244.346436 0.080254 +254.151855 100 +260.384674 0.056749 +272.117065 94.605862 +288.089722 63.122217 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 307.08 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +125.74498 0.404258 +126.964508 0.200636 +128.052338 9.635022 +129.065903 5.215552 +143.0625 6.052458 +144.058365 6.286709 +144.887985 0.291778 +145.986572 1.20197 +160.042572 5.409707 +160.9814 7.861852 +167.023895 0.291841 +168.164948 0.586268 +171.113388 1.18365 +177.094879 6.736314 +178.061081 5.1299 +179.111725 4.087509 +180.136841 8.291888 +184.29361 0.372785 +185.093628 1.218682 +186.04837 0.872592 +193.064499 0.18934 +197.279907 0.637687 +210.147308 2.062456 +211.068451 5.977832 +214.120087 1.01597 +229.253876 0.603814 +232.098999 1.028352 +237.134583 0.291779 +242.127228 0.291674 +243.19873 0.553826 +254.078888 15.30146 +255.092987 100 +261.167969 0.266617 +263.027802 0.291666 +272.138977 20.072045 +273.152283 96.765108 +288.000092 8.379624 +289.000427 72.900759 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 613.16 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +179.229309 0.807648 +236.25383 0.576366 +254.109787 3.191901 +272.207733 3.431732 +288.189087 2.405369 +306.174988 100 +541.442749 0.719919 + +# SampleName = SUCCINIC ACID +# InChI = InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +# InChIKey = KDYFGRWQOYBRFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 117.02 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +72.913879 100 +98.948059 27.369877 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 171.01 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +78.786118 100 + +# SampleName = SUCCINIC ACID +# InChI = InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +# InChIKey = KDYFGRWQOYBRFD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 248.96 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000011000100110000011000000110101000010000000000000000000000000000 +112.878677 3.027666 +152.96669 21.750436 +154.978409 19.587746 +194.299042 0.75853 +203.76152 1.180552 +204.93782 100 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 129.02 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +84.948227 100 + +# SampleName = Malate +# InChI = InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = BJEPYKJPYRNKOW-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 133.01 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000000000011000000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +70.893372 1.963822 +86.845268 2.250338 +114.940552 100 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 133.01 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +71.044998 2.572521 +86.906723 2.023117 +114.943024 100 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 174.01 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +129.06781 22.611053 +130.04567 100 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 173.01 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +84.963364 6.872523 +111.02211 5.122629 +128.976822 100 + +# SampleName = 2-Oxoglutarate +# InChI = InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) +# InChIKey = KPGXRSRHYNQIFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 101.02 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +56.966114 100 + +# SampleName = 2-Oxoglutarate +# InChI = InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) +# InChIKey = KPGXRSRHYNQIFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 145.01 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +56.99548 0.747743 +100.862534 100 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +97.986038 3.924892 +99.918533 100 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 130.06 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +87.947144 100 +112.007614 0.129705 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 102.12 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +58.046574 3.832191 +79.611679 0.286167 +81.544685 0.184378 +85.080551 7.678316 +90.538589 0.075492 +93.630447 100 +94.365173 0.056373 +112.146286 0.133005 +129.144333 0.76166 +146.070724 6.035091 +186.168915 0.257515 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 117.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +69.944984 30.932172 +70.95343 100 +71.906021 0.312075 +98.880295 0.33429 +107.012115 0.078644 +117.009872 0.116461 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 343.02 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +168.955368 1.261163 +171.012436 100 +251.128967 2.889068 +297.233704 1.144112 +314.965881 1.126054 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 154.06 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +65.866806 0.243466 +66.810921 0.349433 +71.980225 3.343739 +80.992172 1.459194 +93.001938 11.45331 +108.060593 5.280558 +109.002274 8.55923 +110.008667 8.597917 +118.039429 6.735955 +135.964828 71.898939 +137.003601 100 +154.068283 2.006113 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +73.949539 100 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 68.14380000002984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.300000 +# NumPeaks = 344 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +42.099998 1.492537 +42.400002 1.492537 +43.175 11.940299 +43.5 1.492537 +45.599998 1.492537 +54.400002 1.492537 +55.066666 17.910448 +57.050001 5.970149 +58.099998 2.985075 +64.800003 1.492537 +65.300003 5.970149 +66.400002 2.985075 +67.25 23.880597 +67.699997 1.492537 +68.5 1.492537 +69.099998 8.955224 +69.599998 1.492537 +69.900002 1.492537 +70.099998 1.492537 +70.938462 19.402985 +72.300003 1.492537 +73.099998 2.985075 +76.400002 1.492537 +76.800003 4.477612 +77 4.477612 +77.300003 4.477612 +77.699997 1.492537 +78.099998 2.985075 +79.006249 23.880597 +79.599998 4.477612 +80.099998 1.492537 +81.183672 73.134328 +82.300003 1.492537 +82.944445 13.432836 +84.25 2.985075 +84.825003 5.970149 +85.099998 7.462687 +85.350002 2.985075 +86 1.492537 +89.5 1.492537 +89.699997 2.985075 +90 1.492537 +90.961539 19.402985 +91.199997 20.895522 +92.179999 14.925373 +92.836366 32.835821 +93.228571 83.58209 +93.800003 1.492537 +94.300003 5.970149 +95.071641 100 +96.25 5.970149 +97.174999 11.940299 +97.5 5.970149 +98.350002 2.985075 +98.800003 4.477612 +99.350002 14.925373 +100.300003 2.985075 +100.850002 2.985075 +101.199997 2.985075 +102.900002 1.492537 +104.199997 4.477612 +105.091665 71.641791 +106.099998 4.477612 +106.400002 7.462687 +107.049999 41.791045 +108.199997 2.985075 +109.189189 55.223881 +110.300003 5.970149 +110.5 1.492537 +110.850002 8.955224 +111.099998 7.462687 +111.699997 1.492537 +114.800003 1.492537 +115.199997 1.492537 +115.599998 1.492537 +116.400002 1.492537 +116.599998 1.492537 +116.983334 8.955224 +117.800003 1.492537 +118.099998 1.492537 +118.400002 5.970149 +119.018182 32.835821 +119.950001 2.985075 +120.400002 1.492537 +121.166664 26.865672 +121.699997 1.492537 +122.5 4.477612 +122.957144 20.895522 +123.300003 1.492537 +124 1.492537 +124.400002 1.492537 +124.950001 2.985075 +126.900002 1.492537 +127.599998 1.492537 +128 1.492537 +128.399999 4.477612 +129 11.940299 +129.5 1.492537 +129.800003 1.492537 +130 1.492537 +130.199997 7.462687 +130.399994 1.492537 +130.899994 17.910448 +132 1.492537 +132.600006 5.970149 +133.12222 53.731343 +133.800003 1.492537 +134.050003 2.985075 +134.349998 2.985075 +135.162498 23.880597 +135.800003 1.492537 +136.800003 2.985075 +137 1.492537 +137.25 2.985075 +139.699997 1.492537 +140.699997 1.492537 +140.899994 1.492537 +141.100006 4.477612 +142.399997 7.462687 +142.936361 16.41791 +143.399994 4.477612 +143.800003 1.492537 +144.892852 20.895522 +145.204543 32.835821 +146 2.985075 +146.300003 2.985075 +146.600006 1.492537 +146.949997 23.880597 +147.316664 35.820896 +148.100006 2.985075 +148.699997 4.477612 +149 4.477612 +150.300003 1.492537 +150.899994 4.477612 +151.100006 2.985075 +152.899994 2.985075 +153.100006 2.985075 +153.300003 2.985075 +153.899994 1.492537 +154.300003 1.492537 +154.949997 2.985075 +155.25 2.985075 +155.5 2.985075 +155.800003 1.492537 +156.300003 2.985075 +156.75 5.970149 +157.100006 4.477612 +157.399994 4.477612 +157.899994 2.985075 +158.366664 8.955224 +159.166667 71.641791 +159.899994 2.985075 +161.165625 47.761194 +162.600006 1.492537 +163.100006 2.985075 +163.449997 2.985075 +164 4.477612 +164.300003 1.492537 +164.849998 5.970149 +165.5 1.492537 +166.199997 1.492537 +167.199997 1.492537 +168.300003 1.492537 +168.650002 2.985075 +169 1.492537 +169.399994 2.985075 +169.600006 1.492537 +170 1.492537 +170.5 1.492537 +170.699997 5.970149 +171 8.955224 +171.800003 1.492537 +172.600006 7.462687 +173.081818 49.253731 +174.300003 4.477612 +174.600006 2.985075 +175.100003 14.925373 +175.800003 1.492537 +176.133336 8.955224 +176.949997 2.985075 +177.199997 1.492537 +177.449997 2.985075 +177.899994 2.985075 +178.5 5.970149 +178.800003 2.985075 +179.325001 5.970149 +179.699997 1.492537 +180.199997 1.492537 +180.399994 4.477612 +180.899994 1.492537 +181.399994 1.492537 +183.150002 2.985075 +183.399994 4.477612 +183.899994 1.492537 +184.100006 2.985075 +185.237499 11.940299 +186.100006 2.985075 +187 10.447761 +187.800003 4.477612 +188.050003 2.985075 +188.300003 1.492537 +188.600006 1.492537 +189.241666 35.820896 +189.766668 8.955224 +190.100006 5.970149 +190.300003 4.477612 +191.185717 20.895522 +192 5.970149 +192.449997 2.985075 +193.050003 2.985075 +193.349998 2.985075 +194.300003 1.492537 +194.5 1.492537 +194.800003 1.492537 +195 1.492537 +195.300003 1.492537 +195.5 1.492537 +196.5 1.492537 +196.699997 1.492537 +197 2.985075 +197.25 2.985075 +198.150002 2.985075 +199.300003 16.41791 +200 1.492537 +200.199997 1.492537 +200.449997 2.985075 +200.699997 1.492537 +201.199997 13.432836 +201.600006 5.970149 +202.172729 32.835821 +202.933329 17.910448 +203.244444 26.865672 +204 4.477612 +204.300003 5.970149 +205 5.970149 +205.428569 10.447761 +205.899994 2.985075 +206.100006 1.492537 +206.349998 2.985075 +206.600006 1.492537 +206.966665 8.955224 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1.492537 +290.449997 2.985075 +291.299992 20.895522 +291.849991 2.985075 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.400000 +# NumPeaks = 319 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39.400002 0.033367 +40.599998 0.066733 +40.799999 0.066733 +41.299999 0.133467 +43.082609 0.767434 +44.599998 0.033367 +44.900002 0.066733 +45.099998 0.066733 +45.35 0.066733 +50.200001 0.033367 +50.599998 0.033367 +50.950001 0.066733 +51.400002 0.066733 +52.299999 0.033367 +52.85 0.133467 +53.200001 0.066733 +53.400002 0.1001 +55.090441 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3.670337 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.25594399996271 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.100000 +# NumPeaks = 248 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +39 0.002413 +39.200001 0.002413 +40.950001 0.004825 +42 0.002413 +43 0.028951 +43.599998 0.004825 +51.299999 0.002413 +53.099998 0.004825 +53.299999 0.004825 +54.700001 0.004825 +55.099998 0.00965 +55.400002 0.002413 +56.799999 0.002413 +57.400002 0.002413 +57.599998 0.002413 +59.400002 0.002413 +65.099998 0.002413 +66.300003 0.002413 +66.5 0.007238 +67.039999 0.096502 +67.599998 0.00965 +67.800003 0.002413 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+243.199998 0.053076 +243.5 0.021713 +244.100006 0.002413 +248.399994 0.002413 +249 0.002413 +250 0.002413 +250.5 0.00965 +251.115307 0.236429 +253.250158 95.995175 +254.600006 0.007238 +255.200002 0.007238 +255.600006 0.002413 +256 0.004825 +256.299994 0.012063 +266 0.004825 +266.5 0.002413 +266.849991 0.004825 +267.200012 0.002413 +268.150009 0.004825 +268.399994 0.002413 +268.799988 0.007238 +269.083338 0.014475 +269.473332 0.036188 +271.251547 100 +272.824989 0.00965 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 179 +# MolecularFingerPrint = 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0.013999 +161.049999 0.083992 +162.100006 0.0035 +162.800003 0.0035 +163.275002 0.027997 +166.699997 0.0035 +169 0.0035 +169.399994 0.0035 +171.200003 0.034997 +171.800003 0.0035 +172.424995 0.013999 +173.058068 0.10849 +174.988888 0.062994 +177.600006 0.0035 +181 0.006999 +181.300003 0.006999 +183.100006 0.0035 +184.399994 0.0035 +185.049999 0.11199 +185.399994 0.048996 +186.100006 0.0035 +186.5 0.0035 +187.200001 0.048996 +187.5 0.017498 +188.199997 0.0035 +188.75 0.006999 +189 0.020998 +189.281816 0.038497 +194.699997 0.0035 +194.899994 0.010499 +195.399994 0.024498 +196 0.0035 +196.699997 0.0035 +196.949997 0.006999 +197.199997 0.0035 +197.399994 0.010499 +197.699997 0.0035 +198.150002 0.006999 +198.399994 0.0035 +198.67 0.034997 +199.176317 0.398964 +200 0.006999 +200.550003 0.006999 +200.800003 0.010499 +201.276921 0.045496 +201.699997 0.0035 +209.300003 0.006999 +210.849998 0.006999 +211.300003 0.006999 +212.150002 0.006999 +212.5 0.006999 +212.943747 0.11199 +213.351722 0.202982 +213.899994 0.0035 +214.349998 0.006999 +218.899994 0.0035 +222.5 0.0035 +223.233332 0.062994 +224.600006 0.0035 +225.100006 0.006999 +225.699997 0.0035 +226.199997 0.013999 +227.100003 0.132988 +236.699997 0.0035 +237.100006 0.027997 +237.399994 0.024498 +238 0.0035 +238.199997 0.0035 +238.550003 0.006999 +239.300003 0.0035 +239.849998 0.013999 +240.5 0.013999 +251.100006 0.0035 +251.600006 0.0035 +251.899994 0.0035 +253.100006 0.024498 +253.300003 0.024498 +253.622223 0.062994 +255.31591 100 +256.5 0.017498 +256.799988 0.006999 +257 0.0035 +273.200012 0.0035 +275.799988 0.0035 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.200000 +# NumPeaks = 194 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +78.800003 0.005321 +80.599998 0.005321 +80.900002 0.015963 +81.149998 0.010642 +83.149998 0.010642 +83.5 0.005321 +83.800003 0.005321 +84.599998 0.005321 +91.199997 0.015963 +93.099998 0.005321 +93.350002 0.010642 +94.599998 0.005321 +94.800003 0.015963 +95 0.015963 +95.199997 0.015963 +95.400002 0.010642 +97.300003 0.015963 +98.900002 0.005321 +104.699997 0.005321 +105.099998 0.010642 +105.800003 0.005321 +106.400002 0.005321 +106.950001 0.010642 +107.300001 0.015963 +107.900002 0.010642 +108.199997 0.005321 +108.400002 0.005321 +108.599998 0.010642 +109.100001 0.101101 +110 0.005321 +110.699997 0.005321 +111.300003 0.005321 +111.900002 0.005321 +113.099998 0.010642 +113.300003 0.005321 +117.099998 0.005321 +119.25 0.021285 +120.599998 0.021285 +121.099998 0.015963 +121.300003 0.031927 +122.099998 0.021285 +123.011111 0.191561 +124 0.005321 +125.099998 0.005321 +126.699997 0.005321 +127.5 0.005321 +129.600006 0.005321 +129.800003 0.010642 +130.399994 0.010642 +131.124996 0.042569 +133 0.010642 +133.399994 0.015963 +134.899994 0.021285 +135.25 0.042569 +136.800003 0.005321 +137 0.010642 +137.300003 0.010642 +138.5 0.005321 +139.300003 0.005321 +144 0.005321 +144.5 0.010642 +144.899994 0.053211 +145.100006 0.037248 +146.600006 0.005321 +147.17 0.053211 +147.399994 0.015963 +147.699997 0.005321 +148 0.015963 +148.25 0.010642 +149.033335 0.031927 +149.374996 0.021285 +151.025002 0.021285 +151.800003 0.005321 +153.300003 0.005321 +156.699997 0.005321 +157 0.005321 +157.800003 0.005321 +158 0.005321 +159.236844 0.202203 +159.600006 0.015963 +160.199997 0.005321 +161.024999 0.170276 +162 0.005321 +162.199997 0.005321 +162.449997 0.010642 +163.025 0.127707 +163.419995 0.053211 +165.150002 0.010642 +165.399994 0.005321 +168.600006 0.005321 +171.049999 0.042569 +171.399994 0.015963 +172.100006 0.010642 +172.399999 0.015963 +173.342102 0.101101 +174.5 0.005321 +174.75 0.021285 +175 0.021285 +175.5 0.010642 +176.199997 0.005321 +176.5 0.005321 +177 0.010642 +177.359998 0.053211 +179.199997 0.005321 +179.399994 0.005321 +181 0.010642 +181.399994 0.010642 +182.300003 0.005321 +182.899994 0.005321 +184.600006 0.010642 +184.933329 0.063854 +185.199997 0.042569 +185.600006 0.015963 +186.25 0.021285 +186.699997 0.005321 +186.899994 0.010642 +187.100006 0.015963 +187.399997 0.026606 +188.300003 0.021285 +188.800003 0.010642 +189.349998 0.063854 +191.199997 0.005321 +191.399994 0.005321 +191.600006 0.005321 +193 0.005321 +193.5 0.005321 +195.399994 0.005321 +197.25 0.010642 +198.199997 0.005321 +198.399994 0.005321 +199.113044 0.367158 +200.199997 0.005321 +200.953843 0.069175 +201.300003 0.069175 +201.699997 0.010642 +202.199997 0.010642 +202.650002 0.010642 +203.208333 0.127707 +204.849998 0.010642 +205.399999 0.015963 +211.300003 0.005321 +213.114707 0.180918 +214.199997 0.005321 +215.308063 0.32991 +216.349998 0.010642 +216.849998 0.021285 +217.199997 0.021285 +217.412495 0.042569 +217.899994 0.010642 +218.899994 0.005321 +223.5 0.005321 +226.100006 0.005321 +226.300003 0.005321 +226.699997 0.010642 +226.899994 0.015963 +227.150002 0.063854 +228.199997 0.005321 +228.5 0.005321 +228.9 0.037248 +229.300003 0.026606 +229.949997 0.010642 +230.300003 0.005321 +230.699997 0.010642 +231.199997 0.010642 +231.399994 0.015963 +237.100006 0.010642 +237.5 0.005321 +240.300003 0.005321 +241.199999 0.085138 +242.100006 0.005321 +242.300003 0.005321 +242.949997 0.010642 +243.199997 0.005321 +244.399994 0.005321 +245.064708 0.090459 +245.543753 0.085138 +252.5 0.005321 +252.899994 0.005321 +253.450001 0.021285 +255.313221 6.92279 +257.299988 0.005321 +258.185713 0.074496 +259.299988 0.005321 +265.700012 0.005321 +266.299988 0.005321 +267.100006 0.005321 +267.799988 0.005321 +269.100006 0.005321 +270.399994 0.015963 +270.899994 0.010642 +273.31923 100 +274.899994 0.005321 +290.899994 0.005321 +291.299988 0.005321 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.991463 18.975407 +79.957787 6.240884 +80.965645 1.313812 +85.029907 1.204462 +95.952652 36.467994 +96.945717 1.058699 +96.960297 100 +96.974777 0.955957 +98.956032 0.977816 +164.021103 3.769973 +195.033051 0.82832 +212.972122 1.690766 +259.013184 4.453721 +274.990173 3.725958 +406.030914 13.65169 +407.033173 1.82107 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.991638 7.401325 +79.957939 4.347389 +85.029785 1.029436 +95.952667 28.09171 +96.96035 100 +164.021347 4.150823 +195.033722 1.235541 +212.97258 1.69117 +259.013641 5.552712 +274.990967 4.306236 +299.07724 1.565455 +406.031219 35.784254 +407.033081 3.685052 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.765541 4.096686 +74.991432 22.780167 +79.957726 8.493386 +95.952545 90.307096 +96.960365 100 +291.60437 5.322477 +299.063141 8.924111 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +71.014366 0.743308 +74.768578 0.737486 +74.991577 29.424488 +79.957878 8.190203 +80.965637 1.619881 +85.029938 1.007741 +95.952736 53.699179 +96.918701 0.974938 +96.946587 0.703248 +96.960396 100 +96.969337 0.684581 +96.97435 0.937658 +97.001961 0.814343 +101.02475 1.105955 +127.924301 0.810142 +138.97113 0.809538 +164.021317 3.769537 +212.972366 2.056963 +259.013184 4.544282 +274.990448 3.091943 +291.618744 0.906888 +299.072662 1.342066 +406.031586 3.735378 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +71.013725 0.585707 +73.983284 0.555216 +74.767281 0.969622 +74.991356 25.952932 +79.957657 9.939356 +80.965271 1.308653 +83.013214 0.52808 +85.029991 0.825448 +95.911469 0.627817 +95.93882 0.922869 +95.952461 77.163432 +95.966133 1.217967 +96.946411 1.499399 +96.960175 100 +96.972488 1.387886 +97.001686 0.755533 +101.024971 0.53292 +127.924263 0.683687 +138.970993 1.417473 +165.009491 0.533667 +172.022171 1.5637 +205.044128 5.345732 +259.013214 3.635671 +274.990723 1.896297 +291.610413 0.858195 +299.06955 2.115572 +438.163361 0.556939 +447.04953 0.789277 +580.722107 0.54325 +594.85614 0.526807 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +71.01432 1.140245 +74.768028 1.229149 +74.991493 40.749573 +79.957832 10.900902 +80.965675 1.736236 +85.029655 1.330847 +95.952629 71.600465 +96.9188 0.89248 +96.960327 100 +96.974434 0.964254 +101.024864 1.4329 +138.971069 1.565946 +164.021332 3.520893 +212.971573 1.215602 +259.013184 3.87061 +274.990051 2.0562 +291.624756 1.03612 +299.072205 2.40317 +406.028809 0.875514 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +74.991539 13.128409 +79.957855 6.308821 +80.965714 0.64774 +85.029984 1.119092 +95.939186 0.606124 +95.952721 43.246585 +95.964554 0.414716 +96.919167 0.708598 +96.94664 1.08986 +96.951157 0.726478 +96.960335 100 +96.97242 1.210174 +97.002106 0.875524 +97.948105 0.425961 +97.959862 0.574384 +98.95591 0.913307 +121.955727 0.940606 +127.924622 0.515444 +128.932358 0.526816 +138.971191 0.580059 +163.061234 0.531141 +172.022949 0.575853 +195.033417 0.749188 +205.044342 4.992738 +206.048584 0.536027 +227.024139 0.60266 +241.00383 0.518002 +251.012726 0.420862 +253.996155 0.751806 +259.01358 4.966229 +260.01767 0.45126 +274.990204 4.1615 +290.984528 0.526126 +299.071442 0.855101 +447.054688 11.226151 +448.056976 2.342676 + +# SampleName = 4-Methoxy-3-indolylmethyl glucosinolate +# InChI = InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 +# InChIKey = IIAGSABLXRZUSE-UFRBAHOGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -64.31090400002404 +# MSLevel = MS2 +# IonizedPrecursorMass = 477 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111101111110011001100101110000011110111100111000111110111110101111011101111111000000000000000000000000000 +74.768646 0.796466 +74.991508 4.868127 +79.957817 3.460766 +85.030228 0.775332 +95.952499 42.343971 +96.918602 0.823938 +96.946831 0.679895 +96.952133 0.87523 +96.960098 100 +96.974129 1.028513 +98.956558 0.592661 +119.035271 0.628541 +127.924728 0.895496 +128.932617 0.860862 +195.032486 0.88069 +202.033508 0.600146 +235.054626 3.617935 +241.000504 0.629821 +259.01297 5.228939 +274.990082 4.917118 +284.003937 0.746401 +291.610718 0.608251 +299.074921 1.622568 +477.065033 5.008334 +478.067963 1.111871 + +# SampleName = Indolylmethyl glucosinolate +# InChI = InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ +# InChIKey = DNDNWOWHUWNBCK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -53.74621999999363 +# MSLevel = MS2 +# IonizedPrecursorMass = 447 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100110101011101001001110000111100111110011001100101100000011110111100111000111110111110101111011101011111000000000000000000000000000 +71.013985 1.38979 +74.767845 0.794764 +74.991356 28.135378 +79.957619 10.605742 +80.96553 1.153558 +85.029861 0.764297 +95.912323 0.700827 +95.938484 0.938613 +95.952431 88.799094 +95.959312 1.077848 +95.964119 0.9073 +95.967735 0.549869 +95.993156 0.692172 +96.918274 0.753883 +96.94619 0.795892 +96.951744 1.139856 +96.960106 100 +96.972343 0.691533 +96.976105 0.703966 +97.001266 0.547689 +101.024284 0.55973 +109.692665 0.577023 +121.002937 0.610002 +127.924706 1.158947 +138.970566 2.275672 +172.022675 1.31703 +205.043854 3.391167 +259.012909 3.041766 +274.990387 0.939131 +291.615997 1.031771 +299.072327 1.847112 +428.724335 0.547616 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 611.15 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +177.113205 0.108042 +179.141342 3.339211 +183.290466 0.058837 +185.057465 0.413256 +192.110931 0.435878 +193.280167 0.108154 +197.17601 0.652683 +210.187241 3.318279 +226.226974 0.331608 +229.17572 0.129176 +236.063599 0.235088 +254.131805 15.048293 +272.111389 39.940834 +286.158905 0.800622 +288.21933 6.215816 +304.171783 15.797808 +306.122314 100 +320.098511 0.595048 +338.027161 43.484169 +352.992188 0.132012 +361.185974 0.083684 +464.137146 1.38359 +482.156433 41.111832 +482.766663 0.150794 +531.338257 0.059071 +536.112061 0.053943 +575.119141 0.845296 +593.164978 18.9358 +594.326843 0.116956 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 134.05 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +92.014038 12.24024 +107.035416 100 +134.060944 1.267581 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 267.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +92.093498 0.960081 +108.043488 0.401397 +134.982483 100 +149.07785 0.061493 +177.082977 0.474182 +249.086166 0.120755 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 306.08 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +99.108154 0.24319 +116.084885 0.27673 +128.138458 10.712959 +129.99765 0.060792 +135.181808 0.116414 +143.119141 11.899684 +145.178619 0.405518 +146.171326 0.942777 +153.181549 0.158565 +160.029449 11.277381 +161.137177 0.064144 +162.119308 0.066778 +166.211349 0.132967 +167.160507 0.993312 +169.089157 0.238147 +170.087936 0.307596 +171.071823 1.500337 +175.149597 0.075291 +177.058517 9.555469 +179.099869 12.794802 +185.15802 1.263854 +187.3302 0.066959 +192.153198 0.141758 +197.256577 1.620895 +210.173218 6.476544 +213.206726 1.99868 +226.29306 0.115886 +228.256287 0.933863 +231.178101 1.13055 +236.241486 0.84577 +242.250549 1.613545 +244.327667 0.085194 +254.126831 100 +272.043976 91.284724 +272.890381 0.06507 +286.497131 0.109972 +287.981873 61.575429 +288.594788 0.172482 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 282.08 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +107.007759 0.30283 +108.055641 0.17017 +133.123688 5.868682 +149.994415 100 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 657.10 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +328.072205 100 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 346.06 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +134.019928 1.404736 +138.864273 1.656054 +151.010345 12.4703 +175.115509 0.328519 +192.999588 6.301974 +210.96109 100 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 328.04 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +97.030983 0.224898 +107.063423 2.548732 +133.964264 100 +134.9888 0.089103 +174.949432 0.124738 +192.976715 1.959102 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 408.01 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +158.921539 14.523665 +175.013794 3.500766 +177.053726 0.16763 +214.237717 1.010815 +226.914948 0.117559 +255.232178 0.180315 +272.921692 100 +273.943695 0.185596 +310.009003 0.973079 +328.103394 0.746034 +389.740417 0.13011 + +# SampleName = Acetyl-CoA +# InChI = InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 +# InChIKey = ZSLZBFCDCINBPY-ZSJPKINUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 809.12 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010011001001011011111011100111110011110111011101111100111111110111111111101111111111011111111111111111111000000000000000000000000000 +255.093018 0.135868 +261.205994 0.559608 +262.213165 0.126374 +270.182587 0.447075 +271.145386 3.302611 +273.022095 5.635871 +274.24881 0.118227 +279.06311 0.061516 +288.160828 0.096254 +289.175751 0.118152 +290.203644 0.052542 +291.212646 0.613447 +292.179871 0.082848 +305.299744 0.60162 +310.232849 0.186503 +321.122742 0.211213 +328.203156 9.69595 +329.179108 0.524145 +339.313995 2.361088 +340.296021 0.219008 +346.184998 0.234162 +351.087158 0.16823 +353.09729 0.455456 +357.394348 0.410412 +360.155884 0.065984 +361.251495 0.071393 +367.222046 0.837587 +371.091919 0.415412 +381.227295 12.170466 +382.334351 0.867913 +385.259277 1.049249 +386.234619 0.079249 +399.331421 1.199993 +400.328369 0.065998 +401.319153 0.525984 +408.085327 78.713232 +409.176636 4.957821 +419.060303 1.911207 +420.238403 0.140271 +426.107666 40.843475 +427.145203 2.587805 +443.297546 5.144864 +444.274719 0.724692 +450.228577 0.408448 +451.185425 0.082498 +461.062073 100 +462.080566 9.742969 +468.040588 0.251772 +479.18866 12.672437 +480.233398 1.216975 +488.040955 3.393433 +506.100098 3.004771 +507.159729 0.057144 +510.115417 2.920962 +511.269104 0.265139 +516.336853 0.13503 +520.232849 0.118264 +531.854553 0.052739 +541.230774 2.687808 +542.164734 0.205676 +559.056213 0.236795 +575.133728 1.438327 +576.255066 0.208567 +600.283508 0.243827 +601.324158 0.090919 +618.097961 12.096302 +619.203796 1.617642 +635.278015 0.082977 +648.288391 0.137357 +655.103088 1.242531 +656.112793 0.182571 +660.603394 0.082466 +673.126526 26.41151 +674.181458 2.750671 +677.963684 0.061392 +689.188416 0.318048 +692.276306 0.165155 +707.060364 0.052662 +710.189514 17.248717 +711.145447 2.479028 +716.122009 0.149901 +728.1026 21.473602 +729.184875 3.940124 +732.168579 0.549744 +741.098572 0.061601 +747.82782 0.061549 +748.942688 0.052686 +759.904724 0.0527 +766.058411 0.143239 +767.283203 0.061548 +790.043213 22.690711 +791.068787 4.194119 +799.250305 0.078894 +800.054626 0.09591 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 742.07 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +297.027191 0.08668 +329.153687 0.093268 +395.188171 0.277769 +408.052612 0.301259 +425.982361 0.318708 +466.922119 0.068044 +522.891602 0.074204 +602.022644 0.825302 +607.194336 0.473094 +620.069519 100 +620.773499 0.158311 +644.070984 0.140499 +662.241394 0.080802 +724.213623 0.231295 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 540.05 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +158.966171 4.529283 +171.118103 0.093222 +175.044434 1.282842 +177.027145 0.099555 +181.222504 0.074507 +193.055771 1.233518 +211.076843 3.90209 +227.043762 0.086887 +255.011139 0.380987 +273.103882 37.451015 +291.179138 0.734381 +328.150696 99.546966 +346.081665 58.632616 +387.984375 0.752799 +400.122009 0.772809 +405.060547 0.801464 +408.052063 69.857134 +412.138184 0.068258 +422.897034 0.093292 +426.028625 100 +426.715942 0.311126 +442.179871 5.081645 +450.066284 0.068299 +460.186218 0.062129 +466.231934 0.062065 +467.811584 0.208557 +480.186707 1.10127 +492.242371 0.112084 +522.125305 4.200298 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 620.02 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +175.186188 0.372728 +176.993103 0.702934 +193.114777 0.084237 +211.253662 0.105868 +214.143219 0.333398 +221.100922 0.050703 +237.125488 0.095702 +239.016876 0.335512 +255.076263 1.966042 +273.1427 20.866342 +291.171265 3.668456 +310.272888 0.303278 +328.303986 5.156012 +335.09375 0.08416 +346.253906 2.46912 +353.057495 4.810401 +370.168762 0.110191 +371.116699 5.893628 +387.148132 0.674524 +390.205017 1.684611 +408.120911 100 +424.26532 0.520979 +426.207703 14.077938 +449.132568 0.054071 +467.140747 2.447006 +468.295227 0.423917 +470.160339 0.459751 +485.070801 17.530144 +485.688232 0.091007 +488.107178 14.89338 +488.779297 0.110689 +498.142578 0.10453 +504.195313 1.646404 +506.056458 43.531476 +506.698425 0.232412 +522.137817 34.296638 +540.06012 4.54076 +560.112122 0.277926 +584.162415 3.887637 +601.995056 61.523808 +602.667175 0.072906 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 540.05 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +158.976913 4.544398 +175.022888 1.386547 +193.19339 1.038146 +210.983063 2.995531 +214.161407 0.296454 +243.017181 0.052485 +255.080429 0.864327 +273.102295 36.517705 +291.177887 1.000684 +307.018005 0.087831 +310.136108 0.110325 +328.09314 91.630235 +346.12085 54.870333 +346.995911 0.085646 +388.105347 0.275476 +400.153564 0.209616 +405.092651 1.367907 +408.031494 69.979978 +412.373413 0.109056 +424.387878 0.064201 +426.099365 100 +442.192322 5.273838 +459.997498 0.129914 +468.211365 0.099564 +480.183716 1.208758 +492.175903 0.058375 +522.104919 2.436353 + +# SampleName = Acetyl-CoA +# InChI = InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 +# InChIKey = ZSLZBFCDCINBPY-ZSJPKINUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 134.05 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010011001001011011111011100111110011110111011101111100111111110111111111101111111111011111111111111111111000000000000000000000000000 +107.035355 100 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 620.02 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +175.146744 0.503471 +177.086456 0.76228 +193.159317 0.269736 +211.14093 0.088892 +214.212234 0.32905 +239.03595 0.268372 +255.005707 2.145962 +273.123779 21.969023 +291.156311 4.477015 +310.311646 0.401592 +328.213043 5.000823 +335.164917 0.169347 +346.187805 2.242156 +353.138 5.51885 +369.1521 0.19743 +371.151245 5.621675 +387.227478 0.608824 +390.215454 1.376309 +408.044434 100 +408.685059 0.258106 +424.338867 0.151617 +426.140686 14.278539 +448.968506 0.065798 +467.008972 2.754681 +468.152222 0.212852 +470.185669 0.231449 +474.286011 0.066514 +485.185059 19.15525 +488.045044 15.41649 +488.688782 0.068973 +504.177551 1.570414 +506.065491 46.005877 +522.15332 34.361491 +522.757629 0.080992 +540.085876 3.829397 +560.140198 0.116294 +584.179016 5.078144 +602.034607 61.855316 +602.676453 0.151359 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 742.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +395.262573 0.069696 +408.14563 0.205823 +602.147949 1.12166 +620.050903 100 +620.690369 0.525668 +724.2724 0.058611 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 785.15 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +241.300125 0.603846 +255.202347 0.319203 +273.173096 0.074285 +339.328674 0.05655 +346.137207 37.090915 +347.252686 0.699387 +394.327209 0.065504 +408.166077 1.085447 +419.238342 0.230566 +437.058289 100 +438.153809 3.183975 +455.249817 0.335047 +468.133362 0.064255 +517.086975 2.811945 +517.853821 0.077537 +528.247925 0.083747 +542.188171 0.579481 +686.353577 0.218951 +766.261169 0.368889 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 784.15 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +241.195602 0.65657 +255.171234 0.330534 +273.076416 0.094366 +339.220459 0.077084 +346.014954 39.079096 +408.167236 0.853246 +419.236572 0.507022 +426.103516 0.115394 +437.135986 100 +437.757874 0.159984 +455.115723 0.256326 +517.074768 2.335998 +517.68512 0.052023 +528.056152 0.17377 +542.165039 0.667649 +686.311951 0.186172 +766.141907 0.21986 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 665.12 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +211.184097 0.748301 +211.974213 0.161024 +214.194687 0.161363 +246.174988 0.05847 +255.039764 0.207711 +256.997314 0.105181 +272.960876 18.316251 +274.01474 3.081214 +281.351166 0.086726 +299.188904 2.374425 +300.218323 1.098099 +307.208862 0.077859 +317.287933 1.192398 +318.190491 0.410713 +328.117615 12.081392 +329.202393 4.750365 +333.492554 0.058464 +335.137695 3.830047 +336.195313 1.752105 +346.152771 29.097899 +347.235107 12.967578 +379.287964 0.22503 +397.053894 92.009285 +398.078308 43.823777 +400.150879 0.356309 +401.122986 0.128564 +408.03125 100 +409.067444 41.906034 +415.064331 0.34232 +415.986755 0.110732 +426.102295 1.533021 +427.045654 1.089893 +431.138 0.106074 +432.101685 0.322612 +468.356812 0.105974 +469.049622 0.245599 +498.024597 0.94164 +499.118835 0.429266 +511.013123 0.064062 +512.363708 0.094907 +529.115417 0.993801 +530.085693 0.60068 +535.21344 0.058358 +566.359375 0.992024 +567.34906 1.050819 +584.263794 0.058444 +585.290894 0.578318 +622.371338 0.2038 +646.480286 0.117406 +647.250122 0.09611 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 664.12 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +210.981262 0.626841 +214.12738 0.197753 +255.105911 0.177517 +272.970215 17.562429 +281.152466 0.061356 +299.216309 2.220103 +317.144318 1.217459 +328.108887 12.648117 +335.203064 4.018366 +346.123657 30.872746 +397.12677 99.85893 +400.131042 0.573736 +403.155457 0.121573 +408.031616 100 +415.085693 0.564616 +424.346313 0.056203 +426.001404 2.258888 +431.161926 0.265744 +442.173889 0.172672 +452.346313 0.060396 +468.229736 0.248192 +480.290344 0.073035 +497.998291 0.892376 +529.199768 1.379605 +539.924805 0.064658 +566.199402 1.30224 +584.184326 0.378896 +621.196228 0.056149 +646.294189 0.087272 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 242.08 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +81.018143 0.592611 +91.013885 17.242002 +101.009384 0.123679 +108.900299 100 +109.938293 38.450996 +126.061737 4.425745 +132.864548 0.074015 +133.883881 0.142662 +139.179169 0.107098 +150.12532 0.057153 +150.949997 0.098649 +152.064713 24.590132 +153.414047 0.090493 +154.19014 0.156908 +164.044876 0.180546 +169.184006 0.073813 +181.020432 0.903376 +182.025192 1.990423 +197.008682 0.082161 +199.102402 3.601208 +224.203049 0.551201 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 288.08 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +242.032776 100 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 134.05 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +91.991608 8.861259 +107.029297 100 +134.180557 1.605869 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 383.11 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +113.067284 0.118348 +116.079239 0.244528 +126.055504 0.528307 +129.004822 3.5724 +129.933289 0.064518 +131.074371 0.391307 +132.085678 0.366865 +133.957504 100 +142.040161 0.286117 +144.0728 0.835699 +146.930817 0.376107 +148.167236 0.059935 +154.02951 1.281069 +158.092499 0.165797 +167.940704 0.090645 +169.987061 0.073856 +176.017639 9.287924 +188.023651 24.551443 +230.038086 0.157681 +248.105927 21.732471 +282.064301 2.549426 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 767.24 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +247.974243 0.489987 +383.10498 100 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 145.06 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +83.865768 0.225364 +101.1091 0.168766 +108.993011 9.869647 +126.934708 100 +128.037277 15.365275 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 291.13 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +145.06604 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 203.08 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +72.020683 0.211888 +73.921829 2.225975 +78.871391 0.122533 +115.932159 36.923082 +128.077698 0.304777 +129.07074 0.101622 +130.046204 0.921183 +131.954742 0.17088 +141.977707 16.542891 +157.150421 0.485887 +159.087616 100 +173.052353 2.175597 +185.067795 0.566239 +186.15033 9.032688 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 407.17 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +203.104752 100 +273.047058 1.020364 +361.039825 0.469013 + +# SampleName = Acetyl-CoA +# InChI = InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 +# InChIKey = ZSLZBFCDCINBPY-ZSJPKINUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 808.12 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010011001001011011111011100111110011110111011101111100111111110111111111101111111111011111111111111111111000000000000000000000000000 +243.187073 0.051802 +254.994278 0.333075 +261.217468 0.162966 +271.076324 4.240674 +273.16214 6.454316 +288.117523 0.138678 +289.369568 0.197605 +291.140625 0.541382 +305.326965 1.000829 +310.241241 0.174521 +321.331818 0.062336 +323.279083 0.051786 +328.222626 9.49363 +339.205872 2.573404 +346.153198 0.282081 +353.106812 0.529832 +357.243835 0.144956 +360.308899 0.135575 +367.277283 1.024992 +371.102783 0.464211 +381.178162 13.365426 +383.412537 0.051843 +385.234497 1.169158 +390.237549 0.051858 +399.257385 1.136242 +401.198364 0.31494 +408.067932 76.299705 +408.704834 0.159608 +419.197693 1.549822 +426.144714 42.824635 +443.208374 6.395088 +450.077759 0.383788 +461.114014 100 +461.781189 0.298693 +468.171265 0.1913 +470.308472 0.109385 +479.169373 15.246761 +483.051758 0.233153 +488.124878 2.961307 +506.106445 2.858155 +510.255249 2.666698 +516.318665 0.052835 +520.15741 0.394786 +541.0672 2.854901 +554.196289 0.098437 +559.249207 0.190256 +575.22522 1.773127 +590.127869 0.298773 +592.971741 0.051768 +600.101624 0.139735 +618.092651 10.81896 +650.372375 0.051755 +655.035339 1.832125 +655.641418 0.06674 +673.112671 27.901354 +689.115479 0.387568 +708.166504 0.081601 +710.219299 20.421707 +728.145813 26.02488 +728.776062 0.208666 +732.137207 0.110578 +748.177368 0.532605 +767.744141 0.062358 +772.150452 0.062283 +790.189636 24.794989 +798.89386 0.10538 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 611.14 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +175.255768 0.469239 +176.96701 0.617061 +178.7901 1.387044 +182.154755 0.617688 +210.113251 5.902062 +236.192993 0.514244 +254.147522 13.041225 +272.131592 42.8369 +288.100403 5.905145 +304.147156 15.179038 +306.105103 100 +338.106445 49.457221 +353.045959 0.463587 +464.228516 2.052414 +482.206116 50.593904 +495.000244 0.464744 +543.195374 0.617709 +575.187256 0.514683 +593.170959 23.301679 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 180.07 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +71.932632 2.169865 +74.046158 0.285194 +92.976334 10.081216 +106.037582 1.117178 +118.984009 10.224865 +135.984055 6.470625 +163.060806 100 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 191.02 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +84.933304 0.307861 +87.017044 1.183059 +110.886002 100 +119.049225 0.090413 +129.013138 2.395476 +130.899017 1.492262 +147.133179 0.100231 +149.929214 0.110195 +150.917526 0.139692 +155.002365 0.39017 +172.993027 28.031748 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 361.14 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +180.050995 100 +334.049561 4.094615 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 +# InChIKey = WTDRDQBEARUVNC-LURJTMIESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 196.06 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +72.027634 2.691257 +81.011444 0.102547 +91.113022 0.108484 +107.103424 0.290499 +109.124542 2.536958 +122.010696 1.768567 +123.10257 1.513914 +124.17865 0.798548 +125.033691 0.068597 +134.106293 8.49718 +135.055786 43.611814 +150.138519 0.86922 +152.056534 41.940329 +179.002243 100 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 +# InChIKey = WTDRDQBEARUVNC-LURJTMIESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 346.06 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +106.749626 0.136159 +133.984802 0.987097 +138.905518 1.083711 +151.039001 11.883984 +153.211884 0.135812 +163.279053 0.135985 +164.881714 0.240582 +175.103378 0.149765 +193.005707 6.823479 +210.913879 100 +211.561844 0.406837 +213.861237 0.309486 +248.337067 0.122442 +328.126434 0.345033 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 +# InChIKey = WTDRDQBEARUVNC-LURJTMIESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 393.13 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +135.018066 1.741291 +152.063629 0.989698 +179.031281 2.780626 +196.067017 100 +374.878265 0.110198 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 135.03 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +64.751213 1.965267 +91.918945 100 +107.994873 19.779213 +116.813202 0.992898 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 124.01 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +64.946632 3.840956 +79.830673 100 +80.940414 3.847753 +106.929825 41.077945 + +# SampleName = D-Ribose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 +# InChIKey = KTVPXOYAKDPRHY-SOOFDHNKSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 689.05 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +459.06958 100 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 249.02 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +79.900536 0.14857 +123.942795 100 +124.746414 0.058593 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 499.05 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +249.1091 100 +371.636658 0.255374 +372.9888 10.893904 +373.761169 77.840422 +463.476776 0.28456 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 243.06 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +109.825272 14.004602 +110.995407 12.841344 +117.0858 0.752337 +122.071136 0.541392 +132.055344 0.63282 +139.980759 4.522198 +151.969131 7.562493 +152.962418 9.300444 +182.07103 3.4238 +200.165207 100 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 281.04 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +110.962181 5.743526 +243.065552 100 +245.147125 5.09177 +280.797729 0.871005 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 541.06 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +158.919632 8.8174 +174.956421 1.344017 +193.101044 1.271783 +210.975525 5.67746 +255.025528 0.723038 +272.999878 49.4447 +274.112244 16.321041 +291.095764 0.524968 +328.15094 100 +329.198425 85.908738 +346.060547 67.36157 +347.135864 68.057121 +405.099792 0.78774 +407.962646 57.713855 +408.978394 67.745865 +409.60437 0.377152 +426.03656 96.530238 +427.11908 92.223055 +442.167297 2.506724 +443.199341 7.196899 +453.303894 0.367901 +468.989868 0.377552 +473.134705 0.252025 +481.081604 1.123781 +505.037231 0.438922 +510.515137 0.288381 +522.315796 0.508944 +523.201233 6.218794 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 519.05 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +241.069031 10.395941 +259.070557 100 +339.027893 8.8892 +421.14679 5.037772 +483.073181 0.146874 +501.14447 0.330279 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 242.08 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +91.048737 15.950059 +108.920547 100 +110.034668 40.855321 +126.100189 3.002756 +138.079666 0.360632 +139.124451 0.489945 +151.931091 23.604983 +153.987671 0.45596 +170.286942 0.388429 +181.948898 0.704954 +196.068497 1.955635 +199.017944 3.221434 +224.066818 0.353871 + +# SampleName = 2-Oxoglutarate +# InChI = InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) +# InChIKey = KPGXRSRHYNQIFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 101.02 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +56.953369 100 + +# SampleName = D-Fructose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 +# InChIKey = BGWGXPAPYGQALX-ARQDHWQXSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +78.943787 13.908716 +89.077438 0.062679 +96.870239 100 +100.985138 0.275926 +114.887039 0.096024 +138.992813 4.698583 +143.004974 0.402206 +150.790268 0.088803 +160.987244 2.818782 +163.027908 0.096102 +169.012711 16.648674 +186.931122 0.547735 +199.010818 3.401449 +204.958725 0.124519 +222.940277 4.015659 +228.934402 0.469121 +240.988968 2.80217 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 662.10 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +327.984924 0.390668 +345.762024 0.182006 +408.17627 1.453289 +426.153076 0.893461 +483.762146 0.086391 +540.042053 100 +547.840454 0.227544 +594.060425 0.107513 +600.333069 0.118537 +626.243103 0.150406 +652.330444 0.12935 + +# SampleName = Glucose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 +# InChIKey = HXXFSFRBOHSIMQ-VFUOTHLCSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000100000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +78.902153 2.839584 +86.643509 0.118221 +96.918083 18.851008 +138.975494 3.329242 +143.131027 0.055217 +168.959915 0.219993 +181.056778 0.76462 +199.094803 0.268959 +240.955872 100 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 288.08 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +242.050903 100 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 130.05 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +67.884773 10.259488 +83.983635 100 + +# SampleName = 2-Oxoglutarate +# InChI = InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) +# InChIKey = KPGXRSRHYNQIFN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 145.01 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000001100000000000010000000100000100001001000011000100110000011000010110101000010000000000000000000000000000 +56.945774 0.197699 +100.94574 100 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 135.03 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +91.975372 100 +107.968735 22.072364 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 383.11 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +113.034546 0.148203 +116.071579 0.257495 +124.185822 0.206101 +126.1064 0.70185 +129.043701 3.512053 +130.043869 0.105466 +131.122223 0.226689 +132.134125 0.364536 +133.993027 100 +142.186295 0.171638 +144.026566 0.972572 +146.903534 0.241051 +148.234909 0.053086 +154.110031 1.375125 +158.013947 0.460161 +168.074036 0.122681 +170.020966 0.067072 +176.035339 9.448013 +187.96582 26.419325 +201.842499 0.057669 +230.38501 0.08125 +248.165405 19.300524 +282.047089 2.651639 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 134.05 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +91.910446 11.632604 +106.936111 100 + +# SampleName = D-Gluconic acid +# InChI = InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) +# InChIKey = RGHNJXZEOKUKBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 195.05 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +57.0602 0.116916 +58.99086 0.080091 +71.019707 0.152456 +74.907196 3.592961 +79.020477 0.107892 +84.964081 1.529554 +86.916466 2.155702 +89.075363 0.259077 +96.824585 0.166013 +98.957703 7.363402 +111.010223 0.814858 +128.951462 100 +130.934784 0.24919 +140.990173 1.386189 +149.056671 0.22194 +151.03273 0.086668 +159.016724 11.059103 +177.053635 15.987852 + +# SampleName = GUANINE +# InChI = InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +# InChIKey = UYTPUPDQBNUYGX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 301.09 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010000000010011110010001100010000001011110001100010101010100111000101100001110011111000000000000000000000000000 +133.064148 1.26206 +150.023712 100 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 437.09 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +162.990845 14.201649 +177.167465 0.532578 +181.000488 100 +192.890915 0.169346 +195.123672 27.660255 +198.095581 0.548004 +241.145782 39.499995 +243.242432 8.132227 +255.19339 1.548339 +296.279144 0.125895 +297.21875 0.890956 +321.262787 0.701916 +339.131409 9.188161 +394.182495 1.043785 +419.265747 2.04233 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 784.15 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +241.214172 0.593274 +255.160324 0.162953 +346.234528 36.42327 +408.14679 0.984427 +419.184387 0.340632 +437.209045 100 +455.075806 0.263089 +517.060791 2.742785 +528.06781 0.165741 +542.177673 0.654174 +686.26178 0.177346 +766.22229 0.450804 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 785.15 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +241.217514 0.670302 +255.23822 0.294445 +273.135559 0.067195 +346.220612 35.55785 +347.279175 0.555478 +408.257202 0.915538 +419.344849 0.297017 +437.111755 100 +438.222107 2.205846 +455.191528 0.282586 +517.089844 2.831797 +518.124268 0.061373 +528.119995 0.132891 +542.236328 0.614841 +543.337036 0.055523 +686.256287 0.119416 +766.253662 0.361139 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +71.93988 2.19825 +73.976158 100 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 225.10 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +88.039551 3.407086 +93.103699 0.080798 +110.061859 5.744696 +127.134415 0.120151 +134.074448 0.198536 +136.081558 0.302067 +137.089859 0.605208 +139.175369 0.124068 +146.031052 0.402633 +152.202103 0.173949 +153.999329 100 +157.017639 0.091134 +161.101868 0.413063 +163.006638 30.373478 +164.045639 0.447372 +181.063278 4.888924 +207.12793 5.348421 +208.183472 0.974153 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 397.02 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +147.021912 0.860108 +158.840088 95.936771 +163.050598 0.636755 +171.930176 0.257883 +174.882874 16.260177 +176.967346 69.524969 +193.033798 0.776614 +213.094452 0.538417 +226.823151 0.235041 +230.903503 2.465607 +238.418579 0.235095 +245.080963 4.258083 +255.060547 2.087383 +256.014069 2.354448 +257.028381 2.219532 +269.200073 0.761295 +273.02771 27.518418 +281.091064 3.497681 +282.24469 0.872812 +299.068634 100 +300.26889 0.280231 +317.027161 4.725135 +354.098633 1.288914 +361.438019 0.190025 +379.122345 4.238091 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 180.07 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +71.972084 1.431015 +74.222549 0.56002 +92.967697 10.992803 +106.165161 0.681244 +118.95108 14.830804 +136.034897 8.84249 +163.012634 100 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 361.14 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +180.000183 100 +332.238037 0.826085 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 529.95 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +263.771545 0.640242 +280.916077 17.406446 +296.789764 0.459421 +315.018921 0.356586 +321.123413 1.177559 +322.053223 6.90055 +323.034729 1.334276 +336.981689 9.002493 +364.927917 3.68828 +366.096863 0.565729 +378.889404 1.062886 +394.921814 26.16662 +395.792603 0.494614 +397.85907 1.141112 +432.244873 0.564836 +462.591248 0.392354 +481.084106 0.253175 +512.028259 100 +513.096497 2.73932 +521.104004 0.252215 +530.082703 18.800904 +531.323669 0.425681 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 664.12 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +211.153351 0.874831 +214.112732 0.085256 +245.195496 0.060906 +255.043457 0.168355 +273.070313 16.844935 +281.227356 0.050772 +291.229492 0.101409 +299.18512 2.215839 +306.93811 0.075315 +310.225342 0.101282 +317.238403 1.189195 +328.113342 14.683363 +335.145813 4.074513 +336.065216 0.050445 +346.206116 30.408474 +379.136169 0.082209 +397.128845 100 +400.219666 0.610424 +408.077576 99.105384 +409.179443 0.05907 +415.051147 0.740101 +426.10199 2.07747 +431.262268 0.369135 +468.248413 0.218703 +498.172485 1.026806 +511.032837 0.101618 +529.123413 1.208399 +540.362122 0.054836 +548.27533 0.068961 +566.179321 1.300234 +584.314941 0.675097 +621.148376 0.089498 +646.035339 0.22088 + +# SampleName = NADH +# InChI = InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2 +# InChIKey = BOPGDPNILDQYTO-NNYOXOHSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 665.12 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000010000000010000001001010011001000010010001001001110110011100011110011111011001100110100001001110111100111101111110111110101111111111011111000000000000000000000000000 +193.237411 0.058948 +211.308899 0.669734 +214.24707 0.198309 +255.321136 0.173471 +273.169067 16.93968 +274.297974 0.512383 +291.243713 0.093439 +299.277344 2.469512 +300.371002 0.240217 +310.408142 0.140041 +317.250916 1.119762 +328.269836 12.729214 +329.40509 1.135373 +335.336548 3.967787 +336.379852 0.315254 +346.278503 29.474699 +347.354736 1.99015 +379.350098 0.091958 +397.159485 95.874784 +398.209167 6.825041 +399.540283 0.072774 +400.287415 0.637934 +401.349548 0.058608 +408.05011 100 +409.026733 6.664038 +415.133545 0.436003 +426.131409 1.839819 +427.156738 0.073019 +431.122437 0.385988 +442.100708 0.062096 +468.073486 0.338125 +498.120972 1.206736 +499.162903 0.056948 +511.060486 0.051571 +529.026855 1.394248 +530.092834 0.108753 +540.157288 0.055847 +548.153137 0.056813 +566.22699 1.464753 +567.262207 0.206017 +584.267822 0.452812 +585.364685 0.111363 +621.144958 0.136725 +646.266785 0.17141 + +# SampleName = D-Ribose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 +# InChIKey = KTVPXOYAKDPRHY-SOOFDHNKSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 229.01 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +78.814789 12.374423 +96.81485 100 +139.042206 7.340972 +169.023499 2.284473 +170.97226 0.746172 +187.102676 0.12323 +192.941055 2.360861 +198.979355 0.282517 +200.843948 0.387218 +210.991455 2.754924 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 +# InChIKey = WTDRDQBEARUVNC-LURJTMIESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 196.06 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +71.999779 2.806609 +81.227425 0.082183 +107.167511 0.227891 +109.055878 3.229144 +122.063934 1.236064 +123.077438 1.425454 +124.125702 0.807884 +134.143875 8.342052 +135.163513 44.266293 +150.190903 0.336174 +152.018509 41.947847 +179.026535 100 + +# SampleName = Hydroxyproline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 +# InChIKey = PMMYEEVYMWASQN-BKLSDQPFSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 261.11 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +130.079605 100 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 693.12 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +211.114807 0.527163 +328.15271 0.508155 +346.041016 100 +346.680664 0.118798 +426.126831 8.573905 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 429.15 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +128.03978 0.195498 +130.121414 1.69271 +142.127319 0.906878 +159.125504 0.877313 +173.225555 0.173887 +195.151016 0.176015 +203.146317 29.697419 +225.094284 100 +385.393097 0.346489 +410.74585 0.152691 + +# SampleName = GUANINE +# InChI = InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +# InChIKey = UYTPUPDQBNUYGX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 150.04 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010000000010011110010001100010000001011110001100010101010100111000101100001110011111000000000000000000000000000 +81.954681 0.17834 +107.043259 4.632407 +108.06604 2.541448 +126.055801 0.1146 +132.952469 100 +149.997726 0.052933 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 146.05 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +102.06871 10.772298 +128.026535 100 + +# SampleName = Estrone +# InChI = InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 +# InChIKey = DNXHEGUUPJUMQT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -69.25594399996271 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.100000 +# NumPeaks = 227 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000100001000010001001000110110100000001111001000000100011101001010110101101111000000000000000000000000000 +39 0.007682 +40.5 0.003841 +40.94 0.019206 +41.299999 0.003841 +41.5 0.007682 +43.048387 0.71445 +43.799999 0.003841 +44.200001 0.003841 +44.599998 0.003841 +44.900002 0.007682 +45.400002 0.003841 +51.299999 0.003841 +51.5 0.003841 +51.900002 0.003841 +53.099998 0.007682 +54.099998 0.003841 +54.5 0.019206 +55.154838 0.23815 +55.800001 0.011523 +56.299999 0.003841 +56.95 0.030729 +57.299999 0.023047 +58 0.003841 +58.400002 0.007682 +59 0.019206 +61.099998 0.003841 +62.900002 0.003841 +64.350002 0.007682 +64.649998 0.007682 +64.960001 0.019206 +65.649998 0.023047 +67.130814 1.321349 +69.077192 0.437889 +71.060604 5.089498 +72.400002 0.003841 +73.25 0.007682 +75.199997 0.007682 +75.800003 0.003841 +76.099998 0.003841 +77.152172 0.176692 +79.044504 2.166398 +81.102747 10.908812 +83.120779 0.295767 +83.916668 0.023047 +85.09291 2.058846 +85.800003 0.011523 +87.350002 0.015365 +88.699997 0.003841 +88.900002 0.003841 +89.099998 0.003841 +89.300003 0.007682 +90.049999 0.023047 +90.366669 0.092187 +91.094811 0.81432 +93.117895 8.027963 +95.082054 3.253438 +96 0.015365 +97.097115 0.399478 +97.900002 0.046094 +98.466667 0.046094 +99.110989 0.349543 +99.75 0.007682 +100.900002 0.003841 +101.099998 0.007682 +101.400002 0.003841 +101.699997 0.003841 +102 0.003841 +102.300003 0.011523 +103.021739 0.176692 +105.038413 3.049858 +107.042987 13.090574 +109.130612 3.011447 +110.199997 0.015365 +111.085602 1.467312 +113.099998 0.011523 +113.900002 0.011523 +115.061289 0.23815 +117.103603 0.426366 +117.966667 0.023047 +118.199997 0.019206 +119.151219 0.629945 +121.092894 5.189368 +122.099998 0.003841 +122.300003 0.011523 +123 0.038411 +125.052874 0.668357 +126.300003 0.003841 +127.192105 0.291926 +128.146512 0.165169 +129.109167 0.460936 +131.126595 4.997311 +133.10018 89.732657 +134.399994 0.026888 +134.674999 0.030729 +135.152175 0.176692 +135.800003 0.007682 +136.399994 0.007682 +136.699997 0.003841 +137.275002 0.015365 +138.100006 0.003841 +138.5 0.003841 +139.300003 0.030729 +141.124492 2.65038 +142.300003 0.03457 +145.078093 12.729508 +147.102839 2.842437 +148.100006 0.015365 +148.399994 0.011523 +149.121053 0.145963 +149.800003 0.007682 +150.100006 0.007682 +151.180002 0.076823 +151.928569 0.026888 +153.243857 0.218944 +153.887495 0.030729 +157.115066 78.627948 +159.106023 100 +161.089504 1.317508 +161.899994 0.011523 +162.199997 0.007682 +162.5 0.011523 +163.019049 0.080664 +163.416662 0.023047 +163.800003 0.007682 +165.08788 1.014059 +166.199997 0.019206 +167.083606 0.937236 +169.155406 1.136975 +171.067791 6.034417 +173.146867 5.63878 +174.171428 0.053776 +175.125778 0.864254 +175.800003 0.003841 +176.050003 0.007682 +176.874996 0.015365 +177.199997 0.03457 +179.149776 3.441653 +180.180002 0.038411 +181.069023 0.706768 +183.120766 12.948452 +185.125499 6.9294 +186.040508 0.303449 +186.399994 0.092187 +187.063834 0.180533 +188.972974 0.142122 +190 0.003841 +190.300003 0.007682 +190.600001 0.023047 +191.100006 0.023047 +191.359998 0.038411 +193.1825 0.614581 +194 0.019206 +194.25 0.06914 +195.159793 0.745179 +197.161175 41.107782 +198.180615 7.490205 +199.214612 0.841208 +201.144958 10.97027 +202.550003 0.015365 +203 0.019206 +203.5 0.026888 +203.899994 0.003841 +204.5 0.003841 +204.799998 0.011523 +205.371427 0.026888 +206.199997 0.007682 +207.121054 0.145963 +207.800003 0.011523 +209.158883 1.859107 +211.152265 13.566874 +213.177534 19.286318 +215.082927 0.157486 +216.100006 0.003841 +217.150002 0.007682 +218.199997 0.003841 +218.399994 0.003841 +219.699997 0.003841 +220.100006 0.007682 +220.349998 0.007682 +220.800003 0.003841 +221 0.011523 +222.1 0.038411 +223.200001 0.222786 +224.145715 1.075517 +225.2 3.011447 +226.399994 0.015365 +227.016668 0.092187 +228.133337 0.057617 +229.32857 0.107552 +229.800003 0.007682 +232.600001 0.011523 +233.399994 0.003841 +233.699997 0.007682 +234.300003 0.003841 +234.5 0.003841 +235.229168 0.092187 +236.199997 0.026888 +236.399994 0.011523 +236.800003 0.007682 +237 0.011523 +237.399994 0.042252 +238.231397 0.660675 +240.899994 0.015365 +241.125004 0.015365 +242 0.015365 +242.300003 0.007682 +242.550003 0.015365 +243.139683 0.241991 +245 0.003841 +248.600006 0.003841 +249.100006 0.003841 +249.300003 0.011523 +249.600006 0.007682 +249.899994 0.007682 +250.300003 0.003841 +251.190076 0.503188 +253.260584 54.182991 +254.399994 0.003841 +254.699997 0.003841 +255 0.007682 +255.199997 0.003841 +255.800003 0.011523 +256 0.019206 +256.3 0.038411 +268.5 0.003841 +269.100006 0.007682 +271.246548 9.456864 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.400000 +# NumPeaks = 293 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39 0.071968 +40.05 0.143937 +40.599998 0.071968 +41.129032 2.231018 +41.799999 0.035984 +43.020588 2.446923 +43.799999 0.035984 +44.35 0.071968 +44.933334 0.43181 +45.3 0.935588 +51.049999 0.071968 +51.400002 0.071968 +51.599998 0.035984 +52.099998 0.107953 +52.700001 0.359842 +53.177419 2.231018 +55.091935 40.15833 +57.1 2.087082 +58.299999 0.107953 +59.076785 2.015113 +62.5 0.071968 +63.200001 0.035984 +63.900002 0.035984 +64.099998 0.035984 +64.400002 0.215905 +64.699997 0.43181 +64.900002 0.503778 +67.127317 36.883771 +69.165266 9.427852 +71.073964 6.081324 +72.099998 0.035984 +72.300003 0.071968 +72.5 0.107953 +72.699997 0.179921 +73.074999 0.575747 +73.400002 0.107953 +73.699997 0.035984 +74.400002 0.035984 +74.599998 0.035984 +75.099998 0.035984 +75.5 0.107953 +77.069296 25.548759 +79.047967 100 +81.116359 85.786254 +82.5 0.323858 +83.133333 3.670385 +85.093554 40.194315 +87 0.035984 +87.400002 0.035984 +87.800003 0.071968 +88.599998 0.035984 +88.850002 0.143937 +89.300003 0.143937 +91.073377 55.415617 +93.125379 42.677222 +95.075242 18.603814 +96.199997 0.107953 +97.140385 3.742353 +97.800003 0.035984 +98.199997 0.071968 +98.400002 0.035984 +98.699999 0.107953 +99.049999 0.143937 +99.5 0.035984 +100.300003 0.035984 +101.049999 0.071968 +101.699997 0.071968 +101.900002 0.107953 +102.199997 0.107953 +103.051613 2.231018 +105.084585 54.156171 +107.033862 13.602015 +108.290002 0.359842 +109.13721 6.189277 +109.800003 0.035984 +110.199997 0.107953 +111.133332 1.29543 +111.900002 0.035984 +112.599998 0.107953 +113.099998 0.071968 +113.599998 0.071968 +115.030337 3.202591 +117.096026 16.300828 +119.052016 17.848147 +121.108163 3.526448 +122 0.035984 +122.699997 0.215905 +122.988889 0.647715 +124.450001 0.071968 +124.800003 0.071968 +125 0.143937 +125.400002 0.107953 +126 0.071968 +126.199997 0.107953 +126.450001 0.071968 +127.211763 0.611731 +128.125288 6.261245 +129.075188 9.571788 +131.134299 16.156891 +132.17 0.359842 +132.399994 0.323858 +133.124244 5.937388 +133.800003 0.071968 +134.100006 0.071968 +134.300003 0.107953 +135.219051 1.511335 +135.899994 0.035984 +136.300003 0.071968 +136.699997 0.107953 +137 0.215905 +137.300003 0.035984 +138.100006 0.035984 +138.399994 0.071968 +138.650002 0.071968 +139.300003 0.107953 +139.600006 0.071968 +140 0.035984 +140.199997 0.035984 +140.399994 0.107953 +140.699997 0.395826 +141.226926 1.871177 +142.070129 5.541562 +143.070731 8.852105 +145.074045 14.141778 +146.060004 0.359842 +146.399994 0.179921 +147.053064 1.763224 +147.899994 0.035984 +148.150002 0.071968 +148.399994 0.071968 +149.120001 0.359842 +150.800003 0.035984 +151.349998 0.071968 +152 0.071968 +152.5 0.035984 +152.899994 0.179921 +153.5 0.071968 +154.025005 0.287873 +154.449997 0.215905 +155.147366 1.367398 +157.230768 4.210148 +158.138891 0.647715 +159.14875 5.757467 +160.280002 0.359842 +161.082142 1.007557 +162.050003 0.071968 +162.300003 0.035984 +162.600006 0.035984 +162.949997 0.071968 +163.300003 0.107953 +163.899994 0.071968 +164.199997 0.071968 +164.600006 0.071968 +165.050003 0.215905 +165.699997 0.035984 +166.100006 0.035984 +166.5 0.179921 +166.916662 0.215905 +167.800003 0.143937 +168.025002 0.143937 +168.399994 0.179921 +169.170587 1.835193 +169.800003 0.179921 +170.033335 0.43181 +171.10762 3.778338 +172.100002 0.287873 +173.162498 1.72724 +173.974998 0.143937 +174.199997 0.107953 +174.399994 0.107953 +174.899994 0.035984 +175.100006 0.107953 +175.300003 0.179921 +176.199997 0.035984 +177.199997 0.143937 +177.399994 0.071968 +177.699997 0.071968 +178.100006 0.107953 +178.300003 0.107953 +178.5 0.035984 +178.800003 0.035984 +179.899994 0.071968 +180.100006 0.035984 +180.300003 0.035984 +181.100006 0.071968 +181.5 0.035984 +181.699997 0.035984 +182.174999 0.143937 +182.600006 0.215905 +183.199997 0.359842 +183.399994 0.323858 +183.800003 0.107953 +184.199997 0.215905 +184.424995 0.287873 +185.144734 1.367398 +185.699997 0.107953 +186.275002 0.143937 +186.899994 0.107953 +187.257894 0.683699 +188.100006 0.035984 +188.699997 0.071968 +189.109999 0.719683 +190.699997 0.035984 +191 0.071968 +193.100006 0.035984 +193.300003 0.035984 +194.800003 0.071968 +195.300003 0.035984 +195.600006 0.035984 +196 0.071968 +196.199997 0.071968 +196.399994 0.035984 +197 0.179921 +198.374996 0.143937 +198.959998 0.359842 +199.216665 0.43181 +199.699997 0.035984 +200.475002 0.287873 +201.075005 0.143937 +201.300003 0.071968 +201.5 0.107953 +201.924995 0.143937 +202.199997 0.215905 +202.949997 0.071968 +203.399994 0.035984 +203.699997 0.035984 +204.100006 0.071968 +204.349998 0.071968 +204.899994 0.035984 +205.300003 0.071968 +205.800003 0.035984 +206.899994 0.071968 +207.199997 0.035984 +208.199997 0.035984 +210 0.035984 +211.140002 0.359842 +211.699997 0.035984 +212.5 0.179921 +212.800003 0.107953 +213.199997 0.143937 +213.5 0.179921 +213.949997 0.143937 +214.199997 0.143937 +214.600006 0.071968 +215.236361 0.395826 +215.699997 0.035984 +216.050003 0.071968 +216.399994 0.107953 +216.699997 0.035984 +217.449997 0.143937 +218.199997 0.071968 +218.449997 0.143937 +218.800003 0.071968 +219.25 0.071968 +219.5 0.035984 +221 0.071968 +225.299997 0.359842 +225.950001 0.143937 +227 0.035984 +227.199997 0.035984 +227.399994 0.107953 +227.849998 0.071968 +228.899994 0.035984 +229.199997 0.071968 +229.800003 0.107953 +230.300003 0.035984 +230.699997 0.035984 +230.899994 0.035984 +231.300003 0.071968 +231.699997 0.035984 +232.199997 0.035984 +234.300003 0.035984 +238.300003 0.035984 +239.399994 0.107953 +240.300003 0.035984 +241.800003 0.035984 +242.800003 0.035984 +243.399994 0.035984 +243.800003 0.035984 +244.399994 0.035984 +244.600006 0.071968 +247 0.035984 +251.899994 0.035984 +255.199997 0.035984 +255.550003 0.071968 +261.200012 0.071968 +261.600006 0.035984 +273.299988 0.035984 +274.700012 0.035984 +276 0.107953 +288 0.035984 +303.100006 0.035984 +303.700012 0.035984 + +# SampleName = beta-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1 +# InChIKey = VOXZDWNPVJITMN-LESVLKBLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.000000 +# NumPeaks = 145 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +66.5 0.00111 +67.199997 0.00111 +68.549999 0.00222 +68.900002 0.00111 +69.400002 0.00111 +79 0.00111 +80.699997 0.00111 +81.099998 0.00222 +81.300003 0.00333 +90.099998 0.00222 +90.900002 0.00111 +92.599998 0.00111 +94.5 0.00555 +94.98125 0.035522 +95.400002 0.013321 +97.5 0.00111 +103.800003 0.00111 +104.599998 0.00222 +104.900002 0.00222 +105.099998 0.00333 +105.300003 0.00222 +105.599998 0.00111 +106.350002 0.00222 +106.800003 0.00666 +107.099998 0.00666 +107.400002 0.00333 +107.85 0.00444 +109.126563 0.14209 +110.099998 0.00111 +110.300003 0.00222 +111.136363 0.024422 +117.199997 0.00111 +121.128569 0.007771 +121.400002 0.00222 +122.862502 0.008881 +123.300003 0.011101 +123.5 0.00333 +126.800003 0.00111 +127.099998 0.00111 +128.100006 0.00111 +128.899994 0.00111 +129.100006 0.00111 +131.037502 0.008881 +131.399994 0.00666 +133.097288 1.431997 +133.849998 0.00222 +134.199997 0.00111 +135.219999 0.055504 +135.800003 0.00111 +141.100001 0.00333 +142.800003 0.00111 +144.016669 0.013321 +145.037221 0.247547 +146.240002 0.00555 +147.112502 0.097687 +148.399994 0.00111 +148.825001 0.00444 +149.100006 0.00555 +149.5 0.00444 +154.399994 0.00111 +155.399994 0.00111 +155.699997 0.00222 +156.100001 0.00333 +157.411107 0.019981 +159.087323 6.742596 +160.199997 0.00111 +161.300003 0.017761 +161.600006 0.00111 +162.5 0.00111 +166.75 0.00222 +167 0.00111 +168.75 0.00222 +169.399994 0.00111 +170.100006 0.00111 +170.600006 0.00111 +170.899994 0.00111 +171.100006 0.00111 +171.300003 0.00222 +171.699997 0.00222 +173.094619 0.247547 +173.800003 0.00111 +177.199997 0.00111 +180.899994 0.00111 +181.5 0.00111 +184.399994 0.00222 +185.03 0.022202 +186 0.00111 +187.137503 0.008881 +194.199997 0.00111 +194.600006 0.00111 +194.966665 0.00666 +196.5 0.00111 +196.800003 0.00222 +197.5 0.00111 +197.899994 0.00111 +198.150002 0.00222 +198.5 0.00111 +199.232557 0.095466 +201.300003 0.00222 +201.5 0.00111 +203.600006 0.00111 +207.699997 0.00111 +209.049999 0.00444 +209.449997 0.00222 +210.800003 0.00111 +211.600006 0.00111 +212.199997 0.00222 +212.399994 0.00222 +213.229999 0.022202 +214.100006 0.00111 +219.100006 0.00222 +219.300003 0.00222 +222.399994 0.00222 +223.196227 0.058834 +223.899994 0.00111 +224.100006 0.00111 +224.300003 0.00111 +224.600006 0.00111 +224.899994 0.00222 +225.150002 0.00222 +225.5 0.00111 +226 0.00111 +226.199997 0.00222 +226.899994 0.00444 +227.25 0.015541 +235.300003 0.00111 +236.300003 0.00111 +236.899994 0.00222 +237.174999 0.00444 +237.5 0.00222 +238.050003 0.00222 +239.399994 0.00111 +241 0.00111 +241.300003 0.00111 +248.5 0.00111 +248.899994 0.00222 +249.300003 0.00111 +249.699997 0.00111 +251.399994 0.00222 +252.100006 0.00444 +252.399994 0.00333 +252.82222 0.019981 +255.266127 100 +256.899994 0.00333 +257.5 0.00222 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 263 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.299999 0.003359 +40.400002 0.003359 +40.799999 0.003359 +41.099998 0.006719 +41.299999 0.003359 +42.700001 0.006719 +43.1 0.020156 +43.400002 0.003359 +53 0.010078 +53.200001 0.006719 +53.400002 0.003359 +54.400002 0.006719 +54.883334 0.020156 +55.163636 0.036952 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19.621741 +149.14582 2.089492 +149.800003 0.010078 +150.199997 0.020156 +151.130646 0.624832 +152.899994 0.010078 +153.174999 0.013437 +154.399994 0.003359 +155 0.010078 +155.300003 0.006719 +155.600006 0.003359 +155.949997 0.006719 +156.349998 0.020156 +157.10708 0.379602 +159.142638 9.399355 +161.127644 18.738242 +163.164823 2.186912 +164.100006 0.003359 +164.300003 0.003359 +164.859998 0.100779 +165.300003 0.057108 +165.800003 0.003359 +166.399994 0.003359 +166.800003 0.016797 +167.399994 0.010078 +167.600006 0.003359 +168 0.003359 +168.799998 0.010078 +169.100006 0.020156 +169.550003 0.013437 +170 0.013437 +170.199997 0.016797 +171.100888 0.755845 +171.8375 0.026874 +172.199997 0.04703 +173.166429 6.124026 +175.155001 1.881215 +176 0.006719 +176.5 0.020156 +177.138183 0.554286 +177.899994 0.003359 +178.100006 0.003359 +179.199997 0.026874 +179.399994 0.016797 +179.800003 0.003359 +180.5 0.003359 +181.266668 0.020156 +181.600006 0.003359 +182.100006 0.003359 +182.924995 0.013437 +183.199997 0.010078 +183.399994 0.016797 +183.699997 0.010078 +184.100006 0.023515 +185.17317 3.581027 +187.182793 1.6595 +188.099998 0.013437 +189.168562 1.004434 +190.100001 0.010078 +191.169454 0.923811 +193 0.006719 +193.399994 0.003359 +193.650002 0.006719 +194.600006 0.003359 +195.199997 0.010078 +195.600006 0.003359 +195.899994 0.006719 +196.399994 0.006719 +196.800003 0.016797 +197.261903 0.070546 +199.198991 11.982666 +201.19192 1.330288 +202 0.033593 +202.325001 0.013437 +203.115931 0.379602 +204.199997 0.003359 +204.799998 0.010078 +205.266668 0.020156 +206.199997 0.003359 +207.199997 0.010078 +207.600006 0.003359 +209.050003 0.006719 +209.5 0.003359 +209.849998 0.006719 +210.5 0.006719 +211.328572 0.04703 +211.699997 0.006719 +213.216412 4.830691 +215.202944 2.966273 +216 0.010078 +216.216665 0.020156 +217.16673 1.75692 +218.399994 0.003359 +218.600006 0.003359 +219.100006 0.006719 +219.349998 0.006719 +223.25 0.006719 +223.800003 0.006719 +224.899994 0.006719 +225.100006 0.006719 +225.300003 0.003359 +225.525002 0.013437 +227.253105 2.163397 +228.300003 0.006719 +229.323998 0.167966 +230.199997 0.006719 +231.274998 0.026874 +236.699997 0.006719 +237.199997 0.006719 +237.5 0.006719 +238.399994 0.003359 +239 0.003359 +240.368294 0.137732 +241.100006 0.05039 +241.333334 0.05039 +242.199997 0.003359 +242.5 0.003359 +242.800003 0.006719 +243.199997 0.006719 +243.5 0.006719 +244 0.006719 +244.300003 0.003359 +245.063337 0.100779 +248.199997 0.003359 +249.150002 0.006719 +249.699997 0.003359 +251.600006 0.006719 +251.899994 0.006719 +252.100006 0.006719 +252.780002 0.033593 +255.306094 100 +256.849991 0.006719 +257.150009 0.006719 +257.5 0.010078 +258.309299 0.14445 +259.100006 0.003359 +259.399994 0.003359 +266.899994 0.003359 +269.399994 0.003359 +269.799988 0.003359 +270.5 0.006719 +271.299988 0.016797 +271.625008 0.053749 +273.322076 92.945445 +275.200012 0.003359 +279.100006 0.003359 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 207 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +40.799999 0.013585 +41.099998 0.013585 +43.199999 0.081511 +44.75 0.02717 +47.099998 0.02717 +52.900002 0.02717 +53.200001 0.013585 +53.400002 0.013585 +53.700001 0.02717 +54.25 0.02717 +55.147059 0.461894 +55.900002 0.013585 +56.400002 0.013585 +56.599998 0.02717 +56.900002 0.02717 +57.400002 0.040755 +59.099998 0.013585 +65.149998 0.02717 +65.450001 0.02717 +65.975 0.05434 +67.159375 3.043065 +68.099998 0.040755 +69.146296 1.467192 +70.099998 0.013585 +70.5 0.02717 +70.900002 0.02717 +71.199997 0.02717 +72.599998 0.02717 +76.199997 0.013585 +76.400002 0.02717 +77.115385 0.353213 +77.900002 0.02717 +79.075 4.455916 +81.114445 15.799484 +82 0.081511 +83.09394 1.793235 +83.800003 0.040755 +85.149998 0.02717 +85.5 0.013585 +86.699997 0.013585 +88 0.013585 +89.5 0.05434 +89.99 0.135851 +90.300003 0.095096 +91.048876 4.836299 +91.800003 0.081511 +93.063881 10.080152 +95.048841 16.410814 +96.224998 0.05434 +97.070587 0.461894 +97.800003 0.013585 +99.599998 0.013585 +102.199997 0.013585 +102.5 0.02717 +103.3 0.135851 +103.599998 0.095096 +105.019066 13.965494 +107.038365 14.128515 +107.900002 0.095096 +109.138053 6.14047 +110 0.02717 +110.700001 0.05434 +111.099998 0.040755 +111.375002 0.05434 +112.800003 0.013585 +114.199997 0.040755 +114.962501 0.108681 +115.800003 0.013585 +116.199997 0.05434 +117.125247 2.744192 +119.083227 8.504279 +120.099998 0.122266 +121.094905 7.200109 +122.928573 1.046054 +124.400002 0.013585 +124.800003 0.02717 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0.00091 +235.399994 0.00182 +237.699997 0.00091 +238.383329 0.00546 +238.883329 0.00546 +239.309088 0.020018 +242.100006 0.00091 +242.5 0.00091 +243.258334 0.010919 +246.399994 0.00091 +249 0.00091 +250.5 0.00091 +250.919998 0.009099 +251.237499 0.007279 +253.236541 15.353958 +254.600006 0.00182 +255.800003 0.00182 +256.100006 0.00091 +256.299988 0.00091 +262.200012 0.00182 +265.5 0.00091 +265.899994 0.00091 +266.100006 0.00091 +266.600006 0.00091 +267.200012 0.00364 +267.399994 0.00182 +268 0.00273 +268.600006 0.00455 +268.93636 0.010009 +271.246104 100 +272.899994 0.00364 +273.399994 0.00091 +273.700012 0.00091 +299.100006 0.00091 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 230 +# 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0.012195 +238.399994 0.012195 +238.800003 0.012195 +239.071431 0.085366 +239.399994 0.036585 +239.699997 0.04878 +240.284166 1.463415 +241.100006 0.04878 +241.800003 0.036585 +242.100006 0.036585 +242.399999 0.036585 +243.100006 0.097561 +243.699997 0.02439 +244.118182 0.134146 +244.600006 0.012195 +245.183332 0.585366 +246 0.012195 +251.100006 0.012195 +252 0.012195 +252.399994 0.012195 +252.949997 0.195122 +253.299999 0.292683 +254.5 0.146341 +255.34879 20.646341 +256.299988 0.02439 +256.600006 0.036585 +257.200012 0.060976 +258.200001 0.329268 +258.700012 0.036585 +270.700012 0.012195 +271.100006 0.036585 +271.399994 0.02439 +271.899994 0.012195 +272.100006 0.012195 +272.299988 0.02439 +272.600006 0.036585 +273.225896 1.365854 +288.5 0.012195 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 249 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.799999 0.020323 +39.099998 0.020323 +39.299999 0.050808 +39.599998 0.020323 +40.074999 0.040646 +41.071428 1.42262 +43.082832 2.367646 +43.900002 0.030485 +44.099998 0.010162 +44.75 0.020323 +45.15 0.020323 +45.400002 0.010162 +50.200001 0.010162 +50.400002 0.010162 +51 0.040646 +51.799999 0.010162 +52.099998 0.020323 +52.450001 0.121939 +53.128169 0.721471 +55.085089 16.492226 +57.090244 0.833249 +57.700001 0.010162 +58.099998 0.010162 +58.599998 0.010162 +58.975 0.040646 +59.200001 0.040646 +63 0.030485 +63.200001 0.010162 +63.599998 0.010162 +63.900002 0.030485 +65.098649 1.503912 +67.108951 33.604309 +69.137369 9.734783 +71.058139 0.873895 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+121.091289 5.832741 +122.300003 0.040646 +123.15055 0.924703 +124.300003 0.020323 +124.866669 0.060969 +125.099998 0.030485 +125.450001 0.040646 +126.300003 0.050808 +128.132298 8.495072 +129.08689 14.57169 +130.125024 10.476578 +131.140114 23.229347 +133.15155 12.458084 +135.117611 3.231379 +136.739999 0.101616 +137.283333 0.121939 +137.899994 0.010162 +138.699997 0.010162 +138.899994 0.010162 +139.25 0.040646 +141.145877 1.971344 +143.092537 17.701453 +145.117728 23.615486 +147.144035 18.737933 +148.300003 0.040646 +149.124577 1.199065 +150.199997 0.020323 +150.5 0.010162 +150.899994 0.030485 +151.220001 0.101616 +151.5 0.040646 +152.016668 0.060969 +152.800003 0.050808 +153.815384 0.264201 +155.053029 2.682654 +157.149529 12.945839 +159.153185 12.762931 +160 0.182908 +161.128792 13.128747 +163.200002 0.304847 +164.199997 0.020323 +164.899994 0.050808 +165.399994 0.040646 +165.899994 0.020323 +166.199997 0.030485 +166.5 0.020323 +167.366664 0.121939 +167.800003 0.091454 +168.050003 0.182908 +168.366664 0.182908 +169.138609 2.631846 +171.08731 8.007316 +173.206107 5.324662 +174.374996 0.081293 +175.215386 0.396301 +176 0.010162 +176.199997 0.020323 +176.75 0.020323 +177 0.040646 +177.600006 0.020323 +178.150002 0.020323 +178.899994 0.010162 +179.100006 0.010162 +179.399994 0.010162 +180.050003 0.040646 +180.399994 0.010162 +181.012501 0.162585 +181.822218 0.091454 +183.184314 2.07296 +184.267796 1.798598 +185.191736 7.377299 +186.219176 0.741795 +187.176271 1.199065 +189.207143 0.569048 +189.800003 0.030485 +190 0.010162 +190.25 0.020323 +191.049999 0.040646 +191.399994 0.010162 +191.650002 0.020323 +194.899994 0.030485 +195.100006 0.020323 +195.699997 0.020323 +196.100006 0.091454 +197.24835 0.924703 +198.167351 0.497917 +199.223706 7.458592 +200.276471 0.863733 +201.188463 0.528402 +202.155716 1.42262 +203 0.040646 +203.300003 0.030485 +203.5 0.020323 +203.800003 0.010162 +204.199997 0.010162 +208.550003 0.020323 +209.399994 0.030485 +209.699997 0.010162 +210 0.010162 +210.300003 0.020323 +211.100006 0.32517 +211.800003 0.050808 +212.242859 0.142262 +212.5 0.071131 +213.158888 1.829082 +214.188894 0.182908 +215.093024 0.873895 +216.199997 0.060969 +216.399994 0.050808 +217.137501 0.162585 +217.899994 0.020323 +218.300003 0.010162 +222.800003 0.010162 +223 0.010162 +223.300003 0.040646 +223.600006 0.010162 +224.300003 0.010162 +225.221875 0.65034 +226.100006 0.203231 +227.305128 0.396301 +227.899994 0.030485 +228.199997 0.091454 +229.075005 0.121939 +229.3375 0.162585 +230.283335 0.060969 +230.699997 0.010162 +237.899994 0.010162 +238.199997 0.010162 +238.5 0.010162 +239.279996 0.101616 +239.600006 0.040646 +239.800003 0.030485 +240.383329 0.121939 +241 0.010162 +241.399994 0.010162 +241.600006 0.010162 +241.899994 0.010162 +242.100006 0.030485 +242.399994 0.020323 +242.600006 0.010162 +243.166667 0.121939 +243.5 0.020323 +243.949997 0.040646 +244.199997 0.020323 +244.5 0.020323 +245.155555 0.091454 +251.600006 0.010162 +253.199997 0.020323 +253.550003 0.020323 +254.399999 0.030485 +255.374193 0.630017 +256 0.010162 +256.399994 0.020323 +257 0.071131 +258.299988 0.030485 +269.200012 0.010162 +271.050003 0.020323 +271.299988 0.020323 +271.5 0.020323 +272.349991 0.020323 +272.700012 0.010162 +272.924995 0.040646 +273.5 0.010162 + +# SampleName = Androstenedione +# InChI = InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1 +# InChIKey = AEMFNILZOJDQLW-WFZCBACDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 99.44392800002788 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.300000 +# NumPeaks = 281 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +38.799999 0.001313 +40.5 0.001313 +40.900002 0.002626 +41.200001 0.001313 +43 0.001313 +43.200001 0.001313 +43.400002 0.006565 +44.700001 0.002626 +52.85 0.002626 +53.300001 0.003939 +54.933334 0.007879 +55.299999 0.006565 +56.799999 0.001313 +57.400002 0.001313 +63.400002 0.001313 +64.900002 0.001313 +65.300003 0.001313 +66.1 0.006565 +66.943751 0.02101 +67.241666 0.015757 +67.699997 0.001313 +68.049999 0.002626 +68.549999 0.002626 +68.975 0.02101 +71.074999 0.005252 +71.300003 0.001313 +71.5 0.001313 +76.099998 0.001313 +77.199997 0.009192 +77.800003 0.001313 +78.199997 0.003939 +79.026315 0.049898 +81.041666 0.094543 +83.089785 0.732707 +83.900002 0.001313 +84.149998 0.002626 +85.099998 0.010505 +85.375002 0.005252 +87.400002 0.001313 +89.099998 0.001313 +90.300003 0.002626 +91.257144 0.018383 +92 0.002626 +92.224998 0.005252 +92.5 0.003939 +93.01579 0.099795 +97.083589 25.044645 +98.5 0.005252 +99.183333 0.015757 +101 0.001313 +103.199997 0.001313 +104.199997 0.003939 +105.086885 0.080099 +105.937501 0.010505 +106.199997 0.010505 +109.066284 13.24912 +110.025 0.005252 +111.099998 0.010505 +111.400002 0.003939 +112.199997 0.001313 +112.950001 0.005252 +113.350002 0.002626 +114.699997 0.001313 +115.099998 0.003939 +115.900002 0.001313 +116.400002 0.001313 +116.699997 0.003939 +117.12222 0.023636 +117.599998 0.002626 +117.900002 0.007879 +118.400002 0.006565 +119.114035 0.149693 +121.027368 0.249488 +123.041621 0.955933 +124.300003 0.001313 +124.5 0.001313 +125.383335 0.007879 +126 0.001313 +126.549999 0.002626 +127 0.001313 +127.300003 0.001313 +127.5 0.001313 +128.399994 0.005252 +129 0.011818 +129.199997 0.007879 +129.5 0.001313 +130 0.005252 +131.169768 0.112926 +132.199997 0.006565 +132.399994 0.006565 +133.149774 0.290194 +135.05893 0.147067 +136.339996 0.006565 +137.089131 0.120805 +137.800003 0.001313 +138.199997 0.005252 +138.5 0.001313 +138.800003 0.006565 +139.062504 0.010505 +139.600006 0.001313 +140.5 0.002626 +141.139999 0.006565 +141.424995 0.005252 +141.699997 0.001313 +142 0.003939 +142.300003 0.001313 +143.064998 0.105048 +144 0.003939 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0.758968 +186.139999 0.006565 +187.188132 0.67493 +188.300003 0.003939 +189.100006 0.036767 +189.899994 0.003939 +190.100006 0.001313 +191.148422 0.249488 +193.113748 0.105048 +194 0.003939 +195.184361 0.319082 +196.500003 0.007879 +197.158824 0.044645 +199.22612 0.351909 +200 0.006565 +200.449997 0.005252 +201.126362 0.14444 +202 0.003939 +202.600006 0.006565 +203.195064 0.106361 +203.899994 0.002626 +204.300003 0.002626 +205.219535 0.282315 +206 0.001313 +206.800003 0.002626 +207.075005 0.010505 +207.399994 0.003939 +208 0.003939 +209.14298 0.308577 +210.066671 0.007879 +211.150424 1.700457 +212.150002 0.005252 +213.184506 0.279689 +214.013334 0.039393 +215.090001 0.052524 +215.899994 0.005252 +216.199997 0.006565 +217.220312 0.504228 +218.199997 0.001313 +218.600006 0.001313 +219 0.002626 +219.199997 0.007879 +219.699997 0.001313 +220.600006 0.002626 +221.349998 0.005252 +222.300003 0.007879 +222.699997 0.015757 +223.218748 0.126057 +224.199997 0.001313 +225.223111 0.295446 +226 0.003939 +226.374996 0.010505 +227.224145 0.652608 +229.204109 3.13173 +230.349998 0.002626 +231.134146 0.107674 +232.050003 0.002626 +233.199997 0.002626 +234.800003 0.001313 +235.300003 0.001313 +235.699997 0.001313 +235.949997 0.007879 +236.5 0.006565 +236.849998 0.002626 +237.199997 0.002626 +238.100006 0.001313 +239 0.001313 +239.199997 0.003939 +239.399994 0.007879 +239.600006 0.002626 +240.424995 0.005252 +241.25514 0.281002 +242.200002 0.003939 +243.28235 0.044645 +244.040002 0.026262 +245.316126 0.081412 +248.699997 0.001313 +248.899994 0.001313 +249.100006 0.003939 +249.349998 0.002626 +249.600006 0.002626 +249.849998 0.002626 +251.236661 1.44703 +252 0.002626 +252.5 0.001313 +253.199997 0.001313 +253.949999 0.010505 +254.300003 0.002626 +254.5 0.002626 +255.080001 0.039393 +255.800003 0.001313 +256 0.001313 +256.349991 0.002626 +257.175003 0.010505 +257.600006 0.002626 +258 0.005252 +258.5 0.003939 +259.187753 0.128683 +260.399994 0.001313 +264.899994 0.001313 +265.100006 0.001313 +266.700012 0.003939 +267.100006 0.003939 +267.299988 0.003939 +267.883326 0.015757 +269.269435 3.952413 +270.399994 0.003939 +271.100006 0.002626 +271.5 0.002626 +272.299988 0.01707 +273.299988 0.001313 +276.399994 0.001313 +277.700012 0.001313 +280.100006 0.001313 +281.100006 0.001313 +281.299988 0.001313 +282 0.001313 +282.299988 0.001313 +283.200012 0.001313 +283.5 0.002626 +287.262866 100 +288.600006 0.006565 +288.799988 0.005252 +289.299988 0.001313 +289.700012 0.001313 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.400000 +# NumPeaks = 327 +# MolecularFingerPrint = 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0.032765 +231.200001 1.998689 +232 0.032765 +232.199997 0.032765 +233.225 4.06291 +234.100001 0.098296 +234.449997 0.065531 +234.800003 0.032765 +235.199997 0.065531 +235.5 0.032765 +237.550003 0.065531 +238.199997 0.032765 +239.300003 0.032765 +239.800003 0.065531 +240 0.163827 +240.412495 0.262123 +241.399994 0.032765 +243 0.131062 +243.600006 0.065531 +243.949997 0.065531 +244.299998 0.098296 +245.214284 0.458716 +245.849998 0.065531 +246.300003 0.032765 +246.5 0.065531 +247 0.098296 +247.399994 0.065531 +247.800003 0.032765 +248.25 0.065531 +248.699997 0.065531 +248.899994 0.032765 +249.300003 0.098296 +249.5 0.131062 +249.699997 0.032765 +250.800003 0.032765 +251.100006 0.032765 +251.399994 0.032765 +252.800003 0.032765 +253.25 0.196592 +254 0.163827 +255.321691 100 +256.550003 0.065531 +257.5 0.098296 +257.799988 0.032765 +258.100006 0.032765 +258.449997 0.131062 +258.949997 0.131062 +259.200012 0.131062 +259.399994 0.065531 +261 0.065531 +261.225006 0.131062 +261.899994 0.131062 +262.200002 0.196592 +262.5 0.065531 +262.899994 0.032765 +263.200012 0.065531 +269.200012 0.065531 +269.650009 0.065531 +271.200012 0.032765 +271.399994 0.032765 +271.600006 0.032765 +272.399994 0.098296 +273.342716 13.499345 +274.4 0.163827 +274.799988 0.032765 +275.200012 0.065531 +276 0.032765 +276.266663 0.196592 +277 0.196592 +277.5 0.032765 +279.700012 0.032765 +287.261538 0.42595 +287.899994 0.032765 +289.100006 0.032765 +289.399994 0.065531 +290.100006 0.098296 +290.299988 0.098296 +290.600006 0.032765 +303.100006 0.032765 +303.299988 0.032765 +304.050003 0.131062 +304.299988 0.065531 +305.395448 50.393185 +306.5 0.032765 + +# SampleName = Stigmasterol +# InChI = InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = HCXVJBMSMIARIN-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.500000 +# NumPeaks = 349 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +39 0.062228 +39.299999 0.062228 +40 0.031114 +41.200001 0.373367 +42.099998 0.155569 +43.106522 10.018668 +44 0.031114 +51.025 0.124456 +51.900002 0.031114 +52.5 0.031114 +52.799999 0.093342 +53.249999 0.373367 +54.068749 0.497822 +55.080621 29.060361 +57.135082 26.695706 +58.200001 0.062228 +58.599998 0.031114 +64.099998 0.031114 +64.300003 0.031114 +65.059999 0.311139 +65.400002 0.093342 +65.699997 0.186683 +66.199997 0.342253 +67.12513 29.962663 +69.121626 69.632856 +71.120933 20.659614 +72.900002 0.031114 +75.800003 0.031114 +76.099998 0.031114 +76.362502 0.248911 +77.103922 1.586808 +79.057423 22.215308 +81.126323 100 +83.126872 72.71313 +85.125 8.711886 +88.300003 0.031114 +88.599998 0.031114 +88.800003 0.031114 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+308 0.031114 +308.299988 0.062228 +309 0.062228 +309.299998 0.093342 +309.600006 0.031114 +309.899994 0.031114 +310.150009 0.062228 +310.600006 0.031114 +310.799988 0.031114 +311 0.217797 +311.349995 1.1201 +312.100006 0.031114 +312.799988 0.031114 +313.228577 0.435594 +313.600006 0.155569 +313.899994 0.186683 +314.700012 0.031114 +315.399994 0.062228 +320.399994 0.031114 +322 0.031114 +322.200012 0.062228 +323 0.062228 +323.399994 0.124456 +324.700012 0.031114 +325.100006 0.062228 +325.33749 0.248911 +325.600006 0.124456 +326.050003 0.062228 +326.600006 0.031114 +326.799988 0.031114 +327.700012 0.031114 +327.899994 0.031114 +333.200012 0.031114 +336.799988 0.031114 +337.100006 0.062228 +337.600006 0.124456 +338.100006 0.031114 +338.899994 0.031114 +339.453333 0.466708 +340.200012 0.062228 +340.700012 0.062228 +349.799988 0.031114 +350.299988 0.031114 +351.100006 0.031114 +351.600006 0.031114 +352.349991 0.062228 +352.899994 0.031114 +353.200012 0.124456 +353.650009 0.062228 +364.600006 0.031114 +365.399994 0.031114 +366.399994 0.031114 +366.700012 0.062228 +367.200012 0.062228 +367.399994 0.062228 +367.799988 0.062228 +380.100006 0.062228 +380.449997 0.062228 +380.700012 0.062228 +380.899994 0.031114 +393.299988 0.031114 +394.600006 0.031114 +395.51389 2.240199 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 184 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +67.400002 0.005526 +69.199997 0.005526 +78.699997 0.005526 +80.450001 0.011052 +80.699997 0.005526 +81.400002 0.011052 +82.649998 0.011052 +82.900002 0.005526 +85.5 0.005526 +91 0.005526 +93.149998 0.011052 +94.199997 0.005526 +94.900002 0.022104 +95.199997 0.005526 +96.900002 0.011052 +97.300003 0.011052 +104.5 0.005526 +104.866666 0.033156 +106.400002 0.005526 +106.728571 0.038683 +107.033333 0.033156 +107.350002 0.033156 +108.599998 0.011052 +108.900002 0.011052 +109.300003 0.011052 +109.5 0.005526 +110.699997 0.011052 +111.199997 0.005526 +118 0.011052 +118.5 0.005526 +119.199997 0.011052 +119.400002 0.005526 +121.199998 0.055261 +121.900002 0.005526 +123 0.016578 +123.300003 0.011052 +124.900002 0.005526 +125.099998 0.011052 +128.399994 0.005526 +129.300003 0.005526 +130.949997 0.011052 +131.374996 0.022104 +132.5 0.005526 +133.016668 0.033156 +133.333333 0.033156 +133.699997 0.005526 +134.100006 0.005526 +134.399994 0.011052 +135.08 0.165782 +136.100006 0.005526 +136.300003 0.011052 +136.949997 0.022104 +137.316668 0.033156 +139 0.011052 +139.25 0.022104 +141.699997 0.005526 +142.899994 0.005526 +143.100006 0.016578 +143.600006 0.005526 +145.028888 0.497347 +146.100006 0.016578 +147.129517 0.91733 +147.800003 0.005526 +148.199997 0.005526 +149.185715 0.077365 +150 0.011052 +150.5 0.005526 +150.899994 0.022104 +151.100006 0.011052 +151.359998 0.055261 +152.699997 0.005526 +157.800003 0.005526 +159.124244 0.364721 +161.112149 1.182582 +162.899994 0.044209 +163.216665 0.066313 +164.800003 0.005526 +165.050003 0.022104 +165.399994 0.005526 +165.600006 0.005526 +167.199997 0.005526 +170.849998 0.022104 +171.224998 0.022104 +171.5 0.005526 +172.199997 0.011052 +172.5 0.022104 +172.966665 0.132626 +174.600006 0.005526 +175.16875 0.088417 +175.600006 0.011052 +176.199997 0.005526 +176.899994 0.022104 +177.228572 0.038683 +178.800003 0.011052 +179.550003 0.011052 +180.800003 0.005526 +181.033335 0.033156 +181.5 0.005526 +182.100006 0.005526 +182.899994 0.005526 +183.25 0.011052 +185.100006 0.110522 +186.800003 0.033156 +187 0.022104 +187.199997 0.049735 +187.899994 0.005526 +188.600006 0.005526 +189.399994 0.016578 +190.100006 0.005526 +190.399994 0.011052 +191.154548 0.121574 +194.800003 0.011052 +195.199997 0.005526 +195.699997 0.005526 +197.150002 0.011052 +198.25 0.011052 +199.185245 1.348364 +199.899994 0.005526 +200.300003 0.005526 +200.989999 0.055261 +201.209998 0.055261 +202.199997 0.005526 +202.600006 0.005526 +202.800003 0.011052 +203.125 0.044209 +205.600006 0.005526 +208.800003 0.005526 +209.100006 0.005526 +209.399994 0.005526 +211.300003 0.005526 +211.899994 0.005526 +212.300003 0.011052 +212.5 0.005526 +213.235716 0.309461 +214.300003 0.011052 +214.600006 0.005526 +215.225 0.132626 +215.899994 0.005526 +216.150002 0.011052 +216.399994 0.016578 +217.27273 0.121574 +226 0.005526 +227.2 0.110522 +227.5 0.044209 +227.800003 0.005526 +228.399994 0.011052 +228.899994 0.016578 +229.100006 0.02763 +229.5 0.011052 +230.199997 0.005526 +230.5 0.005526 +230.800003 0.005526 +231.300003 0.011052 +237.5 0.011052 +240.300003 0.005526 +240.550003 0.011052 +241.132608 0.2542 +242.300003 0.005526 +243.399994 0.005526 +244.600006 0.005526 +245.100003 0.02763 +245.399994 0.005526 +248.5 0.005526 +252.800003 0.011052 +253.199997 0.011052 +253.699997 0.022104 +253.899994 0.022104 +255.305993 21.761715 +256.399994 0.011052 +256.600006 0.005526 +257.100006 0.011052 +257.700012 0.011052 +258.200002 0.016578 +259 0.011052 +259.399994 0.005526 +265.5 0.005526 +269.799988 0.005526 +270.100006 0.005526 +270.299988 0.005526 +270.5 0.011052 +270.75 0.022104 +271.239996 0.02763 +273.314401 100 +274.899994 0.005526 + +# SampleName = 1mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) +# InChIKey = LYZNUCXUQHMFTA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +99.050313 100 +118.883503 31.469386 +129.98242 3.529467 +168.761209 39.617808 +218.782438 8.465102 +256.802207 10.076771 +269.241964 4.098592 +324.892358 2.301235 +395.975893 6.87505 +439.841447 3.620984 + +# SampleName = 1mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) +# InChIKey = LYZNUCXUQHMFTA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.603112 12.762814 +98.869183 100 +118.824206 28.381645 +129.710625 11.263528 +168.69866 28.365699 +218.617014 18.335202 +254.768154 4.480798 +406.566715 3.871894 +444.03803 6.41177 +499.11062 16.477983 + +# SampleName = isoPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = NIKYAXWJPSOKTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.514564 5.763288 +84.946596 2.0236 +98.787489 8.375319 +168.735184 14.902073 +179.68975 3.455027 +229.581607 1.065598 +280.134195 3.627726 +330.057412 2.650133 +430.839416 1.837286 +499.012679 100 + +# SampleName = isoPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = NIKYAXWJPSOKTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +63.759377 7.401872 +68.680518 3.497997 +79.924646 100 +82.806293 52.823876 +85.052073 4.544359 +98.800336 85.84299 +119.084463 12.09233 +130.108245 43.566505 +168.740579 55.394183 +180.204712 41.454045 +219.029563 7.183309 +230.218109 63.205064 +279.95494 20.910535 +330.119039 28.272303 +376.927065 4.682864 +400.648738 3.527211 +481.142511 27.230992 +499.056429 54.207166 + +# SampleName = 44m2PFOS +# InChI = InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) +# InChIKey = SIBWNSUYVDSFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +61.716126 7.697729 +68.719945 60.69464 +79.749132 100 +118.927652 9.597913 +129.606516 42.637876 +244.376133 6.301352 +268.858547 39.284509 +326.87653 44.558275 +382.085087 5.431219 + +# SampleName = 44m2PFOS +# InChI = InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) +# InChIKey = SIBWNSUYVDSFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +69.117596 89.821769 +79.986396 78.560118 +98.969457 11.184573 +118.745402 28.634168 +129.920367 25.666113 +179.667083 36.461156 +219.328579 6.173905 +230.102612 36.383953 +269.090139 100 +318.768332 5.259726 +373.12306 5.247117 +412.496181 5.443782 + +# SampleName = 5mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = HDWNCRCOUUAYQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342799995422 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +78.597128 8.142422 +118.783953 64.627536 +124.657106 10.263555 +219.121206 100 +407.198511 9.76847 + +# SampleName = isoPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) +# InChIKey = KPBOPOXIOBBZTR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342799995422 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +169.19382 100 +219.046197 8.570992 + +# SampleName = 5mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = HDWNCRCOUUAYQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342799995422 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.775115 100 +194.701446 82.245825 + +# SampleName = 4mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MDEVHGNTMAPDQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +104.190215 2.569932 +150.634369 3.405716 +230.027674 16.793459 +279.699623 13.98267 +329.739927 4.161294 +367.089036 1.713504 +434.545483 5.326611 +498.890127 100 + +# SampleName = 4mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MDEVHGNTMAPDQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +61.466103 10.853475 +68.995415 7.85325 +79.858092 100 +82.635057 79.406305 +85.001594 9.390752 +98.698097 46.284247 +119.118566 27.191777 +129.995634 31.813329 +168.685744 6.978858 +179.815585 78.586396 +230.046663 62.024948 +269.184574 22.496843 +311.291445 22.49039 +330.112318 29.935458 +499.134661 78.241699 + +# SampleName = 2mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = QNLVHHDMJVQEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.899179 7.016872 +99.038899 3.741974 +168.875382 2.793675 +219.027982 10.285529 +230.033235 1.396294 +418.990275 3.079385 +498.827341 100 + +# SampleName = 4mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MDEVHGNTMAPDQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +74.724546 4.013186 +79.995179 100 +83.144232 24.965375 +98.878865 41.638309 +118.73893 42.45811 +130.07354 21.094711 +180.213559 35.482527 +229.87287 13.377378 +324.783108 2.28671 +330.25812 8.623502 +363.02789 6.173474 +400.630434 11.940188 +498.795774 10.332771 + +# SampleName = isoPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = NIKYAXWJPSOKTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.516894 7.064871 +82.690456 0.734419 +84.940662 1.93991 +98.787901 8.919803 +168.735239 15.966447 +179.68975 3.377822 +229.581607 1.041675 +280.135849 5.610747 +330.05778 2.773476 +430.839699 1.965478 +499.012901 100 + +# SampleName = 44m2PFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25) +# InChIKey = UDFRHYDOIIBODA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.87536 14.834936 +169.196825 62.497611 +269.02818 100 +368.763423 60.112544 +412.908477 16.490577 + +# SampleName = 44m2PFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25) +# InChIKey = UDFRHYDOIIBODA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +68.763348 77.885455 +119.16699 19.234807 +168.869083 31.557483 +232.628414 20.760474 +269.248578 100 +296.331569 17.625611 +320.950131 32.532374 +369.084223 30.605543 + +# SampleName = 3mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = FUGOJSZHPNUCLK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +188.452011 37.356906 +218.614258 100 +231.048416 91.885608 +372.774483 83.6601 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 19.11675200000218 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.2 +# NumPeaks = 252 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +38.599998 0.013545 +38.900002 0.013545 +41.153846 0.35216 +41.875001 0.162536 +43.129052 8.858188 +43.799999 0.121902 +44.191666 0.325071 +45.172222 0.487607 +46.163636 0.148991 +46.900002 0.013545 +48.700001 0.013545 +49.900002 0.013545 +50.5 0.013545 +50.900002 0.027089 +51.099998 0.067723 +51.599998 0.013545 +52.299999 0.013545 +52.5 0.013545 +53.100001 0.081268 +54.099998 0.013545 +55.044445 0.487607 +55.75 0.027089 +56.225 0.054179 +57.1 0.189625 +57.9 0.040634 +58.200001 0.013545 +58.400002 0.013545 +60.062761 6.474333 +61.700001 0.027089 +62.299999 0.013545 +62.700001 0.027089 +62.900002 0.013545 +63.5 0.013545 +63.700001 0.067723 +65.100797 13.598808 +67.113532 20.018962 +68.800003 0.067723 +69.083332 0.081268 +69.579999 0.135446 +70.063636 0.297982 +71.189656 0.785589 +72.199997 0.027089 +72.450001 0.027089 +73.049999 0.027089 +73.400002 0.013545 +74 0.040634 +74.875002 0.054179 +75.3 0.135446 +77.074839 29.446025 +80.040404 5.363673 +82.136451 5.648111 +83.078539 2.966274 +84 0.094812 +84.266665 0.081268 +85.199999 0.040634 +85.5 0.013545 +86.599998 0.013545 +87 0.081268 +87.300003 0.013545 +87.699997 0.013545 +88.149998 0.027089 +88.450001 0.027089 +89.049999 0.054179 +89.400002 0.013545 +89.599998 0.027089 +89.850002 0.027089 +92.057827 29.418935 +94.056603 100 +95.900002 0.189625 +96.950001 0.054179 +97.199997 0.013545 +97.400002 0.027089 +97.900002 0.013545 +98.400002 0.013545 +98.599998 0.013545 +99.300003 0.013545 +99.900002 0.027089 +100.199999 0.040634 +101.300003 0.013545 +101.599998 0.013545 +101.850002 0.054179 +102.300003 0.013545 +102.599998 0.013545 +103.099998 0.027089 +103.966667 0.081268 +104.5 0.027089 +105.089999 0.135446 +105.966667 0.243803 +106.199997 0.121902 +107.074999 0.108357 +109.100841 9.670866 +110.024635 7.422457 +111.050893 1.516999 +112.11818 0.148991 +112.900002 0.027089 +113.400002 0.013545 +113.900002 0.013545 +114.099998 0.013545 +114.400002 0.040634 +115.599998 0.027089 +116 0.027089 +116.599998 0.013545 +116.875002 0.054179 +117.199997 0.054179 +120.02032 54.259786 +121.800003 0.027089 +122.300003 0.027089 +122.900002 0.040634 +123.199997 0.013545 +123.825003 0.054179 +124.300003 0.013545 +124.950001 0.027089 +125.5 0.013545 +125.699997 0.040634 +125.900002 0.040634 +126.099998 0.040634 +126.300003 0.040634 +126.800003 0.027089 +127 0.013545 +127.300003 0.013545 +127.925001 0.054179 +129 0.013545 +129.199997 0.013545 +129.399994 0.013545 +129.699997 0.013545 +130.199997 0.013545 +130.800003 0.013545 +131.25 0.027089 +131.650002 0.027089 +131.899994 0.013545 +132.150002 0.027089 +132.961905 0.568874 +134.078408 1.191927 +135.050003 0.108357 +138.05844 23.269674 +138.899994 0.148991 +139.899994 0.013545 +141.300003 0.013545 +143.300003 0.013545 +143.899994 0.013545 +144.300003 0.013545 +144.550003 0.027089 +144.800003 0.013545 +145.199997 0.013545 +146.5 0.013545 +147.199997 0.013545 +147.5 0.013545 +147.899994 0.013545 +148.699997 0.040634 +149.150002 0.054179 +149.899994 0.013545 +150.899994 0.027089 +151.399994 0.013545 +151.899994 0.040634 +152.300003 0.013545 +152.699997 0.013545 +153.399994 0.013545 +153.699997 0.013545 +154 0.013545 +154.399994 0.027089 +154.600006 0.027089 +154.949997 0.135446 +155.300003 0.081268 +156.000001 0.406339 +157.899994 0.013545 +159.25 0.054179 +159.650002 0.027089 +160.100006 0.027089 +160.349998 0.027089 +160.699997 0.081268 +161.091667 0.325071 +162.140817 0.663687 +164.050003 0.027089 +164.699997 0.013545 +164.949997 0.027089 +165.300003 0.027089 +165.800003 0.013545 +166.399994 0.013545 +167.300003 0.013545 +168.25 0.027089 +168.5 0.013545 +168.800003 0.027089 +169 0.013545 +169.399994 0.027089 +172.699997 0.013545 +172.899994 0.013545 +173.199997 0.013545 +175.100006 0.013545 +177.399994 0.027089 +178.199997 0.013545 +178.399994 0.013545 +179.166667 0.081268 +179.5 0.013545 +179.800003 0.040634 +180.100006 0.081268 +180.600006 0.013545 +180.800003 0.027089 +181.899994 0.013545 +182.150002 0.027089 +184.199997 0.013545 +194.199997 0.013545 +196.699997 0.013545 +197.399994 0.027089 +197.699997 0.013545 +198.199997 0.081268 +199 0.027089 +199.899994 0.013545 +201 0.040634 +202.300003 0.013545 +203.300003 0.013545 +204.5 0.013545 +207.899994 0.013545 +210 0.013545 +210.300003 0.013545 +211.399994 0.013545 +212.100006 0.013545 +212.300003 0.013545 +213.300003 0.013545 +215.199997 0.013545 +223.300003 0.013545 +224.899994 0.013545 +225.800003 0.013545 +226.25 0.027089 +227.399994 0.013545 +228 0.040634 +228.299998 0.081268 +228.75 0.027089 +229.200002 0.040634 +229.5 0.013545 +231.199997 0.013545 +234.100006 0.013545 +238.300003 0.013545 +238.899999 0.040634 +239.300003 0.040634 +240.800003 0.013545 +241.199997 0.013545 +242.199997 0.027089 +249.899994 0.013545 +251 0.013545 +252.800003 0.013545 +253.399994 0.013545 +254.399994 0.013545 +254.800003 0.013545 +255.300003 0.013545 +256.200012 0.013545 +257.100006 0.013545 +257.299988 0.013545 +269.050003 0.027089 +269.700012 0.013545 +269.899994 0.013545 +283.700012 0.013545 +285.299988 0.027089 + +# SampleName = 8-Methylthiooctyl glucosinolate +# InChI = InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 +# InChIKey = CWOJBEDMJKZKAB-JZYAIQKZSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -108.81857200001832 +# MSLevel = MS2 +# IonizedPrecursorMass = 476 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.770012 1.194583 +74.991699 10.668726 +79.957954 7.670716 +80.965813 1.162926 +85.02993 0.899472 +95.938812 0.898946 +95.952682 70.19807 +95.964661 0.656476 +96.946449 1.073393 +96.951393 0.675941 +96.960403 100 +96.973946 0.939976 +101.025009 0.750921 +111.930122 0.742864 +127.925049 1.192045 +138.971344 2.146818 +194.506805 0.744149 +219.089203 1.305488 +234.099579 1.670155 +259.013733 2.734327 +274.991302 2.09659 +291.558258 1.108058 +299.078674 2.102482 +464.124268 0.618012 +481.318024 0.627301 + +# SampleName = 7-Methylthioheptyl glucosinolate +# InChI = InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 +# InChIKey = SJHVRBSHKTUXLG-LFHLZQBKSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -93.16850800007614 +# MSLevel = MS2 +# IonizedPrecursorMass = 462 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +74.991638 12.046116 +79.957993 6.811398 +80.965706 1.297643 +85.030067 0.952701 +95.938713 0.862269 +95.946014 0.866314 +95.952614 67.093579 +96.917946 0.894958 +96.946121 1.081383 +96.960289 100 +96.973495 0.786553 +97.948112 1.231016 +97.959808 0.978868 +98.95636 1.657952 +101.024803 0.790544 +127.924522 1.11307 +138.971207 2.070814 +205.072632 1.061589 +220.084 2.009913 +259.013336 2.850915 +274.990662 1.657951 +299.074341 1.187635 + +# SampleName = Glucoalyssin +# InChI = InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 +# InChIKey = HUCGRJSHMZWRQQ-LJBAHSCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0029999999355823093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.05678 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +386.059235 1.519449 +449.638947 0.500827 +449.917236 0.533868 +450.057281 100 +450.193787 0.467375 +451.059357 18.621394 +452.052948 3.577936 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +84.044533 2.172117 +102.000671 1.470752 +102.05497 13.280669 +112.01815 0.434426 +120.011436 2.766311 +120.052086 0.561528 +129.102325 1.568905 +130.049973 100 +130.086273 30.075193 +130.105637 0.847896 +131.033661 0.535581 +131.08963 12.221117 +147.112656 0.622154 +148.042709 4.095344 +148.06044 7.385187 +148.116669 0.434908 +237.066971 0.456724 +291.608093 0.482028 +291.621216 0.494336 +299.206726 0.454181 +299.21759 1.491675 +299.23233 0.82233 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +84.044327 80.708655 +84.080803 9.653034 +85.084091 5.133642 +93.853355 2.353608 +102.054733 25.250305 +108.097939 2.290572 +130.049805 100 +130.086151 36.332958 +131.089478 16.243491 +141.920517 2.329918 +147.112457 7.428254 +148.042587 20.68935 +148.060211 41.763233 +148.115952 4.341369 +185.407974 2.431412 +291.605194 2.391654 +299.256073 9.546419 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +492.10318 100 + +# SampleName = Glucoalyssin +# InChI = InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 +# InChIKey = HUCGRJSHMZWRQQ-LJBAHSCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0029999999355823093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.05678 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +386.057678 0.905336 +449.915771 0.730973 +450.056396 100 +450.178497 0.554165 +450.217163 0.497051 +451.058594 18.733132 +452.052185 3.824021 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +492.103088 100 + +# SampleName = Glucoalyssin +# InChI = InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 +# InChIKey = HUCGRJSHMZWRQQ-LJBAHSCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0029999999355823093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.05678 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +386.059662 1.916737 +450.057678 100 +451.059662 22.183189 +452.053986 9.780099 + +# SampleName = Glucoalyssin +# InChI = InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 +# InChIKey = HUCGRJSHMZWRQQ-LJBAHSCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0029999999355823093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.05678 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +386.058258 3.978303 +387.061157 0.611031 +449.928436 0.585734 +450.056396 100 +450.195343 0.758028 +451.058594 18.457695 +452.052582 3.937515 + +# SampleName = Glucoalyssin +# InChI = InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 +# InChIKey = HUCGRJSHMZWRQQ-LJBAHSCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0029999999355823093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.05678 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +192.033234 1.300406 +386.05835 17.305493 +387.061249 2.522489 +435.033539 1.378928 +450.056335 100 +451.058502 18.089594 +452.052246 2.570008 + +# SampleName = Glucohirsutin +# InChI = InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 +# InChIKey = GPMDJOOLATZDQL-AOUBEFMNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -103.73319199999287 +# MSLevel = MS2 +# IonizedPrecursorMass = 492 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +234.080322 1.280399 +428.104797 13.35197 +477.079224 0.744292 +492.102325 100 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 742.07 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +408.050659 0.226821 +413.244873 0.061018 +426.271484 0.072176 +602.116272 1.00037 +620.026062 100 +620.690552 0.404447 +643.923279 0.073341 +724.484985 0.091679 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 171.01 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +78.862343 100 +96.85524 1.580309 +152.97554 1.775115 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 343.02 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +153.017426 0.173809 +171.013901 100 +251.046967 7.506294 +325.24765 0.183394 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 391.28 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +113.04879 0.446142 +121.045746 0.638863 +148.991653 100 +167.040344 24.143667 +193.636993 0.123672 +200.849533 0.157013 +258.850006 0.220356 +259.619781 0.54284 +260.724579 8.041215 +279.103027 31.099291 +318.211365 0.164532 +373.155731 0.78914 +379.92691 0.052146 + +# SampleName = 6-Phosphogluconate +# InChI = InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 +# InChIKey = BIRSGZKFKXLSJQ-SQOUGZDYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 372.98 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +176.850082 0.368295 +240.947632 0.084975 +257.250275 0.142255 +275.042969 100 +289.031281 0.170232 +355.152557 0.717315 + +# SampleName = alpha-D-Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-DVKNGEFBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 152.00 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +60.848717 0.157814 +64.841743 0.156818 +86.008514 0.283947 +87.900864 100 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 767.24 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +383.232422 100 + +# SampleName = L-Cysteine Sulfinic acid +# InChI = InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 +# InChIKey = ADVPTQAUNPRNPO-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 152.00 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000100000000001011100101100000101000100000001001000101000010100001010000001100000000011101000111000101110000010100101111111010010000000000000000000000000000 +86.025543 0.246622 +88.002296 100 +124.017471 0.134302 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 154.06 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +71.900154 2.951284 +80.849983 0.409974 +93.011169 12.158249 +108.140656 4.749458 +109.063492 8.324128 +110.033478 9.31969 +118.024231 3.124708 +135.931396 86.04324 +136.978439 100 +154.16275 2.25112 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 263.10 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +131.01355 100 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 275.02 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +78.869995 6.225399 +96.801163 60.90214 +129.141663 0.429256 +177.076477 8.840593 +199.151825 0.809399 +239.003601 4.311111 +256.991119 100 +257.594727 0.319387 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 166.98 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +78.869385 100 +138.942673 12.129146 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 289.03 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +178.929565 0.233211 +209.115814 1.071934 +238.998138 1.241878 +257.042389 100 +270.979065 1.093692 + +# SampleName = 6-Phosphogluconate +# InChI = InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 +# InChIKey = BIRSGZKFKXLSJQ-SQOUGZDYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 194.93 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +96.912033 100 +129.007004 12.656286 +159.105286 0.613148 +177.031235 4.383821 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 209.08 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +104.024475 100 +165.793228 8.310274 +194.448807 5.082016 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 104.04 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +73.864265 100 + +# SampleName = L-Serine +# InChI = InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +# InChIKey = MTCFGRXMJLQNBG-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 233.04 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000011000010000000010000101100000000011001000010000001100000010100101111111010010000000000000000000000000000 +90.988815 0.738293 +104.011139 1.663689 +115.92189 0.472146 +145.025604 3.306021 +145.929489 8.570205 +171.937195 5.936934 +172.960739 1.679276 +174.92659 2.753009 +187.041641 5.098831 +203.088455 100 +215.162476 2.980649 +216.270538 0.534567 +233.192184 5.268095 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +87.993454 100 +113.942047 37.764936 +114.984055 93.264658 + +# SampleName = L-Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = CKLJMWTZIZZHCS-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 265.07 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +131.924911 100 + +# SampleName = D-Fructose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 +# InChIKey = BGWGXPAPYGQALX-ARQDHWQXSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 779.08 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +471.939087 66.096054 +608.245056 100 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 164.07 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +71.974098 1.967127 +103.265015 1.022285 +146.991623 100 + +# SampleName = beta-D-Fructose 1,6-bisphosphate +# InChI = InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1 +# InChIKey = RNBGYGVWRKECFJ-ARQDHWQXSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 338.99 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001010100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +96.953186 4.514117 +138.294647 0.096763 +138.936066 0.449888 +143.096954 0.391343 +151.031952 1.075788 +153.166077 0.084312 +159.043457 0.771233 +166.981888 0.091051 +169.02356 1.084325 +176.962296 9.214134 +181.100769 0.761065 +191.190125 0.127408 +193.167038 0.090748 +194.948456 2.599109 +205.047699 0.563738 +213.065247 0.481233 +223.076904 7.300127 +240.937531 100 +248.922638 1.260337 +267.001373 0.407849 +303.140198 0.421523 +321.037354 6.774586 + +# SampleName = beta-D-Fructose 1,6-bisphosphate +# InChI = InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1 +# InChIKey = RNBGYGVWRKECFJ-ARQDHWQXSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 742.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001010100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +272.903961 0.346767 +394.178589 0.252936 +426.307983 2.040958 +620.154968 100 +622.247009 0.347282 +723.03009 0.493966 + +# SampleName = 6-Phosphogluconate +# InChI = InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 +# InChIKey = BIRSGZKFKXLSJQ-SQOUGZDYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 275.02 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000000000011100000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +78.949509 3.415762 +96.904968 57.731028 +129.18602 0.451753 +159.011154 0.675327 +176.986435 8.032059 +199.050812 1.370634 +238.995422 5.80883 +256.97345 100 +257.5914 0.287671 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 130.06 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +87.872009 100 +111.935822 0.426053 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 392.20 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +130.048035 18.076087 +260.948364 100 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 241.09 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +104.862381 0.13669 +127.208832 0.075231 +131.123764 0.818091 +156.139221 0.082271 +173.019989 100 +195.276428 0.14179 +199.163589 0.717471 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 261.13 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +87.982971 3.385984 +130.025879 100 +219.093399 0.424546 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 282.08 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +107.151985 0.208809 +108.144791 0.17952 +133.097885 5.773887 +150.002777 100 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 150.04 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +82.018723 0.625502 +107.008606 8.616576 +108.06366 5.08238 +132.984085 100 +139.918457 0.064747 + +# SampleName = Dihydroxyacetone phosphate +# InChI = InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) +# InChIKey = GNGACRATGGDKBX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 168.99 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000000000000000000001001000000000100000011000000000001000100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +96.823303 100 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 620.02 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +175.174728 0.607158 +177.04718 0.915215 +193.125336 0.246076 +211.13298 0.193408 +214.166962 0.410109 +239.015152 0.217904 +255.10199 2.489439 +273.053223 21.822393 +291.149231 4.431481 +309.190674 0.051585 +310.182648 0.287238 +328.140869 5.028929 +334.980591 0.097157 +346.203796 2.927641 +353.089783 5.177776 +369.229919 0.081912 +371.079529 6.634975 +387.198425 0.631019 +390.178101 1.557109 +408.052551 100 +408.929443 0.076247 +424.08252 0.260875 +426.070068 15.073845 +450.183167 0.074672 +467.086792 3.207132 +468.315674 0.185103 +470.115112 0.310617 +485.13147 19.227924 +488.151917 15.443529 +498.219727 0.200205 +504.139343 2.294693 +506.000061 46.923229 +506.60498 0.245516 +522.070984 35.487026 +522.695007 0.104791 +540.033508 4.746515 +540.757019 0.150639 +548.151245 0.07616 +560.178528 0.159792 +584.074707 3.77852 +602.009888 65.577093 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 173.10 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +130.979462 100 +156.052399 14.400223 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 391.28 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +113.0504 0.376831 +121.112747 0.659884 +121.986084 0.065041 +149.002808 100 +149.756348 0.193521 +166.968811 26.241182 +171.248535 0.532044 +251.033356 0.113259 +256.421906 0.056935 +257.904999 0.155242 +259.768005 1.937932 +260.720978 7.997071 +279.121674 30.511093 +293.08371 0.067035 +345.275879 0.18613 +363.984344 0.069383 + +# SampleName = L-Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = WHUUTDBJXJRKMK-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +84.020493 4.335029 +101.994675 21.51693 +129.996063 100 +131.079834 1.098022 + +# SampleName = Adenosine 5'-diphosphate +# InChI = InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = XTWYTFMLZFPYCI-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 426.02 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011110011001100110100001001110111100111101111110111010101111011111011111000000000000000000000000000 +134.022583 20.829697 +158.956909 4.04409 +193.092682 0.269409 +214.086258 0.354914 +273.091675 0.279205 +291.0224 1.39682 +328.037842 100 +342.162231 0.059566 +407.995758 9.594725 +410.950714 0.055861 +425.110443 0.059447 +426.120819 0.080846 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 120.08 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +71.617027 0.330371 +73.940849 0.415275 +76.086723 0.251254 +78.958878 1.764378 +79.992661 1.489272 +87.994995 0.383391 +91.018173 9.98714 +92.9953 100 +93.868484 1.376915 +103.026581 81.051601 +120.016846 6.410677 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 176.12 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +59.895233 51.289056 +61.050106 17.464059 +70.00592 9.67236 +71.017548 8.379787 +71.95874 2.574178 +73.05278 1.613076 +88.148026 0.132854 +88.987907 0.082259 +97.017578 0.132793 +98.036423 1.105238 +98.985779 0.195705 +106.08786 0.099 +112.034302 3.794155 +113.113525 6.869322 +114.119659 2.922509 +115.145142 5.4875 +115.97467 36.500869 +117.055328 50.109357 +120.028137 0.668685 +130.101334 16.875448 +131.031189 35.841291 +133.19693 1.125436 +134.167923 0.858323 +140.0634 0.925368 +141.065689 3.688099 +142.097824 0.342652 +157.066788 20.36774 +158.014374 99.336633 +159.056442 100 +160.311432 0.394725 +161.292725 0.098974 +176.242996 0.214123 + +# SampleName = Spermine +# InChI = InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +# InChIKey = PFNFFQXMRSDOHW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 146.16 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +58.028908 4.663899 +71.990379 63.991633 +74.995071 26.031861 +83.620499 0.095771 +89.087219 0.082354 +101.121841 0.067006 +102.044037 0.126855 +108.167145 0.367137 +112.070877 22.054333 +114.15773 0.162715 +124.964874 0.110271 +125.608231 0.09358 +129.089188 100 +134.58226 0.062955 +137.425156 2.328575 + +# SampleName = Glutathione +# InChI = InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = RWSXRVCMGQZWBV-WDSKDSINSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 309.09 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001101101000101110010000100010000011100001110011001010011000101110100011100101111111010010000000000000000000000000000 +115.978645 2.029676 +116.999146 1.84076 +130.199326 0.18927 +131.003418 0.278431 +144.068527 4.58154 +145.07666 3.493178 +146.096558 0.215132 +147.084686 0.127601 +150.209778 0.083848 +152.208008 0.080783 +162.06015 31.018726 +163.028488 27.570071 +179.009521 94.015788 +180.044952 100 +204.987274 0.107006 +205.975677 0.205054 +215.245056 0.577597 +216.197052 1.376757 +217.129547 0.05094 +233.205048 9.130769 +234.106842 24.341324 +245.16864 0.413936 +246.156067 1.614764 +272.414001 0.226096 +273.170319 1.433548 +290.227661 0.965776 +291.196594 11.725786 +292.262024 3.547337 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 171.15 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +57.010857 1.908082 +66.904297 0.075061 +71.915939 18.456501 +72.918297 2.469496 +82.938232 0.629727 +85.05127 0.11159 +88.97052 100 +89.700851 0.05043 +92.068298 0.176463 +92.95874 0.368584 +98.972595 0.803237 +101.051941 1.344486 +107.284088 0.070714 +109.165344 0.689765 +111.099945 0.051733 +113.195236 0.106057 +114.957611 0.175269 +124.96492 0.765029 +126.076111 0.18782 +127.173767 0.086266 +129.048584 0.529692 +130.125031 0.293693 +143.59584 0.074533 +144.292755 0.09409 +150.984177 0.163478 +153.01387 3.618494 +171.127106 0.341428 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 328.04 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +96.991753 0.204266 +107.068596 2.20817 +133.999405 100 +135.122406 0.055499 +164.891388 0.071261 +174.927139 0.214861 +193.036072 2.340581 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 134.05 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +91.933556 8.061213 +106.994995 100 +133.850296 1.292561 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 657.10 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +328.058167 100 + +# SampleName = Cytidine-5'-diphosphate +# InChI = InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = ZWIADYZPOWUWEW-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 402.01 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100111110110010101111011111010111000000000000000000000000000 +148.063843 0.194997 +159.031891 12.957114 +175.186462 0.082667 +176.104095 0.281442 +176.981079 0.445052 +190.048706 0.128885 +193.028946 1.395437 +206.206177 1.307014 +210.095551 0.077551 +261.158356 0.460636 +273.041321 2.618621 +291.103455 3.661789 +304.107452 100 +322.255371 0.107048 +359.193085 1.302457 +384.059082 44.825748 +384.677429 0.094591 + +# SampleName = Cytidine-5'-diphosphate +# InChI = InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = ZWIADYZPOWUWEW-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 384.00 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100111110110010101111011111010111000000000000000000000000000 +136.898773 0.727602 +158.863861 31.665246 +175.03299 7.299311 +177.035553 1.345607 +190.1642 1.225352 +201.032379 0.500619 +243.093048 0.637072 +255.091583 1.127273 +272.946716 100 +286.080994 2.761733 +340.945526 1.045633 +366.103546 2.762076 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 131.08 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +82.997437 24.449686 +85.03656 43.862024 +95.030563 2.197987 +112.990677 100 +113.995132 15.833535 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 349.18 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +131.084229 14.464299 +157.152191 0.144442 +174.034302 100 +174.953125 0.106394 +330.501282 0.108418 +331.21225 0.097998 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 +# InChIKey = RHGKLRLOHDJJDR-BYPYZUCNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 174.09 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +130.969025 100 +156.058243 0.116873 +157.097244 1.606363 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 129.02 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +84.96286 100 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 173.01 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +84.874588 6.437334 +110.967682 0.951412 +128.962479 100 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 111.01 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +66.931717 100 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 346.05 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +122.957733 0.074379 +134.014603 1.31713 +138.951477 1.913482 +150.949829 11.455751 +192.933167 6.431419 +193.534805 0.188074 +211.013901 100 +248.169739 0.62908 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 1040.18 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +346.03009 30.103643 +693.012939 100 + +# SampleName = Adenosine 5'-monophosphate +# InChI = InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UDMBCSSLTHHNCD-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 693.12 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000001001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +211.126251 0.484757 +328.196045 0.512939 +346.090698 100 +426.071289 8.284134 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 112.05 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +68.957748 9.388793 +93.892944 36.297622 +94.980179 100 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 231.13 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.009781 0.604798 +115.985535 100 + +# SampleName = L-PROLINE +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +# InChIKey = ONIBWKKTOPOVIA-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 116.07 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +69.94162 100 +116.133331 0.060196 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 120.07 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +56.009598 1.876074 +73.94603 96.607366 +74.744362 0.107623 +83.98111 0.660972 +101.966858 100 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.10 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +75.104584 0.121628 +85.985413 17.546551 +86.949753 100 +88.023941 1.573501 +88.917587 0.139982 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 132.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +67.962967 2.820579 +85.940155 100 +86.725952 0.104257 +95.232895 0.097353 +95.988129 0.516702 +113.991486 4.273123 + +# SampleName = Spermidine +# InChI = InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +# InChIKey = ATHGHQPFGPMSJY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 146.17 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000010101010001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +58.052601 5.114936 +72.003418 65.477767 +74.944992 27.774353 +84.040985 0.124689 +112.054367 22.04588 +129.067474 100 +129.844879 0.071177 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 743.07 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +408.273621 0.149178 +426.233948 0.117803 +602.257141 0.561662 +620.101501 100 +621.056152 2.905133 +643.916565 0.078077 +724.033752 0.123654 + +# SampleName = 3-Phospho-D-glycerate +# InChI = InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H +# InChIKey = OSJPPGNTCRNQQC-UWTATZPHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 184.99 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011000000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +78.869751 24.918163 +86.987358 1.97198 +96.923676 100 +166.961014 84.082114 + +# SampleName = Guanosine +# InChI = InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +# InChIKey = NYHBQMYGNKIUIF-UUOKFMHZSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 565.18 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000011001000010010000001001011110110100011110011110010001100110100001011110001100011101011110111010101111011111011111000000000000000000000000000 +282.077911 100 + +# SampleName = Isocitrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) +# InChIKey = ODBLHEXUDAPZAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 173.01 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +110.952118 100 +129.033508 21.645835 +155.000656 29.393086 + +# SampleName = 3-Phospho-D-glycerate +# InChI = InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H +# InChIKey = OSJPPGNTCRNQQC-UWTATZPHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 370.98 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000000000011000000000001010100100100000000001101000111000101110000010100011110101000010000000000000000000000000000 +167.095581 2.855657 +185.021408 100 +371.043854 1.606275 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 224.10 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +92.980927 0.157575 +96.038513 0.076032 +111.976425 100 +112.974594 97.130498 +120.938004 0.147981 +165.039032 0.98956 +183.106232 0.066512 +196.380615 0.059958 +207.969757 2.920997 +210.124619 0.37188 + +# SampleName = Stigmasterol +# InChI = InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = HCXVJBMSMIARIN-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.500000 +# NumPeaks = 219 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +68.5 0.010356 +80.800003 0.020713 +82.199997 0.010356 +82.5 0.010356 +82.800003 0.020713 +83 0.051781 +83.699997 0.010356 +94.800003 0.010356 +95.199997 0.020713 +97.133334 0.062138 +107.049999 0.020713 +107.400002 0.010356 +108.400002 0.010356 +108.900002 0.020713 +109.300003 0.020713 +109.900002 0.010356 +110.699997 0.010356 +111.199997 0.010356 +112.900002 0.010356 +120.900002 0.010356 +121.240001 0.051781 +122.900002 0.020713 +123.25 0.041425 +124.800003 0.010356 +125.400002 0.031069 +130.699997 0.010356 +132.600006 0.010356 +133.100006 0.031069 +133.600006 0.010356 +134.25 0.020713 +134.600006 0.010356 +135.199997 0.031069 +135.5 0.010356 +137 0.031069 +138.300003 0.010356 +138.550003 0.041425 +139 0.031069 +139.262501 0.08285 +142.600006 0.010356 +144.199997 0.010356 +144.899994 0.010356 +145.100006 0.010356 +146.575005 0.041425 +146.887495 0.08285 +147.280002 0.103563 +148 0.010356 +149.300003 0.041425 +150.699997 0.010356 +151 0.020713 +151.399994 0.010356 +152.800003 0.010356 +153.5 0.010356 +158.600006 0.031069 +158.800003 0.010356 +159.125004 0.041425 +159.399994 0.010356 +160.199997 0.010356 +160.699997 0.020713 +161.057142 0.144988 +161.600006 0.010356 +163.2 0.051781 +165.100006 0.041425 +165.300003 0.010356 +166.600006 0.010356 +170.800003 0.010356 +172.699997 0.020713 +173.299999 0.08285 +173.600006 0.010356 +174.199997 0.020713 +175 0.020713 +175.275002 0.041425 +177.271428 0.072494 +178.800003 0.010356 +179.050003 0.020713 +179.399994 0.051781 +179.699997 0.010356 +181.100006 0.010356 +183.100006 0.010356 +184.899994 0.010356 +185.199997 0.020713 +185.399994 0.010356 +186.899994 0.041425 +187.171432 0.144988 +188.5 0.020713 +189.224998 0.08285 +190.5 0.010356 +191.150002 0.020713 +192.550003 0.020713 +192.800003 0.020713 +193.400002 0.041425 +193.699997 0.010356 +198.899994 0.020713 +199.199997 0.020713 +199.5 0.010356 +200 0.010356 +200.600001 0.031069 +201.199997 0.093206 +201.5 0.041425 +202.899994 0.041425 +205.042855 0.072494 +206.800003 0.010356 +207.399994 0.031069 +211.300003 0.010356 +212.199997 0.010356 +213.174999 0.08285 +213.600006 0.020713 +215.262501 0.08285 +215.699997 0.010356 +216.600006 0.010356 +216.800003 0.010356 +217.300003 0.062138 +218.899994 0.020713 +221.100006 0.010356 +221.450001 0.041425 +223.100006 0.031069 +227.110001 0.103563 +228.100006 0.010356 +228.300003 0.010356 +228.899994 0.010356 +229.300003 0.041425 +229.525002 0.041425 +231.100006 0.031069 +231.424995 0.041425 +232.800003 0.010356 +233 0.020713 +233.300003 0.051781 +235 0.031069 +235.449997 0.020713 +240.199997 0.010356 +240.949997 0.062138 +241.428571 0.144988 +242.300003 0.010356 +242.600006 0.010356 +242.899994 0.010356 +243.133336 0.062138 +245 0.041425 +245.399994 0.020713 +245.600006 0.010356 +247.200002 0.031069 +247.5 0.041425 +251.399994 0.020713 +254.100006 0.010356 +254.300003 0.010356 +254.5 0.020713 +255.381249 0.6628 +256 0.010356 +256.200012 0.010356 +256.799988 0.010356 +257.293751 0.1657 +259 0.051781 +259.336362 0.113919 +259.600006 0.031069 +261.200012 0.041425 +261.562504 0.08285 +268.700012 0.020713 +269.28333 0.124275 +269.600006 0.062138 +270.700012 0.010356 +271.133341 0.062138 +271.5 0.031069 +272.899994 0.010356 +273.233337 0.062138 +273.700012 0.041425 +274.299988 0.010356 +275.200012 0.010356 +282.299988 0.010356 +283 0.031069 +283.299997 0.103563 +284.799988 0.041425 +285.600006 0.062138 +287.399994 0.051781 +288.399994 0.010356 +293.200012 0.010356 +295.100006 0.010356 +296.5 0.010356 +297.353838 0.538525 +299 0.051781 +299.483332 0.124275 +301.200012 0.010356 +301.399994 0.020713 +301.600006 0.020713 +310.299988 0.010356 +311.372858 0.724938 +312.899994 0.010356 +313.233337 0.062138 +313.5 0.041425 +313.700012 0.051781 +325.100006 0.031069 +325.299988 0.041425 +325.600006 0.031069 +327.5 0.020713 +328.899994 0.010356 +329.5 0.010356 +339.600006 0.041425 +339.899994 0.020713 +352.200012 0.010356 +352.5 0.020713 +353.200012 0.010356 +353.399994 0.010356 +353.799988 0.020713 +362.949997 0.020713 +363.200012 0.020713 +367.100006 0.010356 +377.200012 0.010356 +379.899994 0.010356 +380.100006 0.010356 +380.299988 0.010356 +380.700012 0.020713 +389.200012 0.010356 +391.100006 0.020713 +391.449997 0.020713 +392.600006 0.010356 +392.799988 0.010356 +393.100006 0.031069 +393.650009 0.062138 +393.899994 0.062138 +394.100006 0.062138 +395.461848 100 +398 0.010356 + +# SampleName = Androstenedione +# InChI = InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1 +# InChIKey = AEMFNILZOJDQLW-WFZCBACDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 99.44392800002788 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.300000 +# NumPeaks = 225 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +36.099998 0.000875 +71.099998 0.000875 +80.900002 0.001751 +81.800003 0.000875 +82 0.000875 +82.199997 0.000875 +82.400002 0.001751 +82.955556 0.007878 +83.300003 0.004377 +91.300003 0.000875 +93.199997 0.000875 +93.699997 0.000875 +94.950001 0.001751 +95.400002 0.001751 +96.049999 0.010504 +97.073896 0.456033 +98.300003 0.000875 +104.800003 0.000875 +105.199997 0.003501 +105.800003 0.002626 +106.5 0.001751 +107 0.004377 +109.042581 0.271344 +110.599998 0.000875 +110.900002 0.000875 +111.400002 0.000875 +115 0.000875 +118.599998 0.000875 +118.900002 0.001751 +120.199997 0.002626 +120.98 0.008753 +121.400002 0.001751 +122.199997 0.000875 +123.099998 0.010504 +123.300003 0.011379 +130 0.000875 +130.399994 0.000875 +131 0.001751 +131.400002 0.003501 +131.800003 0.000875 +133.137503 0.007002 +134 0.000875 +135 0.002626 +135.300003 0.002626 +136.800003 0.000875 +137.199997 0.002626 +139.5 0.000875 +140.600006 0.000875 +141.100006 0.000875 +141.800003 0.000875 +142.600006 0.000875 +142.899994 0.001751 +143.199997 0.003501 +143.849998 0.001751 +144.199997 0.000875 +145.099998 0.007002 +145.899994 0.001751 +147.062965 0.023633 +147.800003 0.001751 +148.199997 0.001751 +149.100006 0.002626 +149.300003 0.003501 +149.5 0.000875 +150 0.004377 +151.100006 0.001751 +151.600006 0.000875 +152.800003 0.000875 +153.100006 0.004377 +153.399994 0.001751 +154.199997 0.000875 +154.5 0.000875 +154.699997 0.002626 +155.150002 0.001751 +156.600006 0.000875 +156.800003 0.000875 +157 0.001751 +157.349998 0.003501 +158.399994 0.000875 +159.015384 0.022758 +161.094445 0.015755 +162.699997 0.000875 +162.899994 0.002626 +163.100006 0.002626 +163.300003 0.003501 +164.399994 0.000875 +164.600006 0.000875 +165.075005 0.003501 +165.300003 0.001751 +166.699997 0.000875 +167.100006 0.000875 +168.300003 0.000875 +168.5 0.000875 +168.800003 0.003501 +169.042858 0.006127 +169.399994 0.003501 +169.800003 0.000875 +170.399994 0.000875 +171.09091 0.019257 +171.600006 0.001751 +172.199997 0.001751 +173.192001 0.043765 +175 0.001751 +175.300003 0.000875 +176.5 0.001751 +176.800003 0.002626 +177.229999 0.008753 +177.600006 0.001751 +178.100006 0.000875 +178.899994 0.006127 +179.3 0.008753 +179.899994 0.000875 +180.800003 0.001751 +181.200001 0.007002 +182.775002 0.003501 +183.100001 0.010504 +184.300003 0.000875 +185.195656 0.040264 +185.5 0.009628 +186.300003 0.000875 +186.899994 0.01313 +187.278572 0.049017 +189.100006 0.002626 +189.374996 0.003501 +190.300003 0.000875 +191.138465 0.011379 +193.13333 0.015755 +194.100006 0.000875 +194.899994 0.006127 +195.100006 0.011379 +196.699997 0.000875 +196.949997 0.005252 +198.399994 0.001751 +199.211762 0.02976 +200 0.000875 +200.674999 0.003501 +201.199997 0.008753 +201.699997 0.000875 +202.916667 0.010504 +203.399998 0.007002 +204.100006 0.000875 +204.300003 0.000875 +205.090001 0.026259 +205.800003 0.001751 +206.300003 0.000875 +206.899994 0.000875 +207.300003 0.000875 +207.5 0.000875 +208.550003 0.001751 +209.134614 0.045516 +209.849998 0.001751 +210.300003 0.001751 +211.169048 0.147051 +212.200002 0.002626 +213.260001 0.048142 +213.949997 0.003501 +214.399994 0.001751 +215 0.002626 +215.199997 0.002626 +216 0.001751 +216.399994 0.000875 +217.1875 0.063022 +222 0.002626 +222.399994 0.002626 +223 0.005252 +223.239999 0.008753 +223.5 0.004377 +224.300003 0.001751 +225.031581 0.016631 +225.361536 0.022758 +226.399999 0.002626 +227.256 0.043765 +227.899994 0.000875 +229.197069 0.477916 +230 0.001751 +231.066666 0.005252 +231.540002 0.004377 +235.800003 0.001751 +236.100006 0.001751 +239 0.000875 +239.300003 0.000875 +240.5 0.000875 +241.249999 0.050768 +243.199997 0.003501 +243.5 0.005252 +244.100006 0.000875 +244.600006 0.000875 +244.949997 0.005252 +245.233332 0.010504 +245.699997 0.001751 +250.416662 0.005252 +251.237931 0.253838 +254 0.001751 +255.224998 0.007002 +256.399994 0.001751 +256.799988 0.000875 +257.299988 0.001751 +257.5 0.002626 +257.899994 0.000875 +258.600006 0.000875 +259.228568 0.012254 +266 0.000875 +267.100006 0.000875 +267.799988 0.000875 +269.256368 0.7904 +270.700012 0.000875 +272.100006 0.005252 +272.650009 0.001751 +279 0.000875 +280.399994 0.000875 +280.899994 0.000875 +281.100006 0.000875 +281.600006 0.001751 +282.100006 0.002626 +282.299988 0.000875 +282.550003 0.003501 +282.799988 0.000875 +283 0.000875 +283.299998 0.002626 +283.733337 0.005252 +284.200012 0.002626 +284.516668 0.005252 +287.255846 100 +289.25 0.003501 +289.600006 0.000875 +291.799988 0.000875 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.004528000005166177 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.0706 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +98.0604 0.119965 +116.0709 100 + +# SampleName = Adenosine 3'-monophosphate +# InChI = InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2 +# InChIKey = LNQVTSROQXJCDD-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03958199999942735 +# MSLevel = MS2 +# IonizedPrecursorMass = 348.0704 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000000001000010010001001001010110111100010110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +85.0284 4.774173 +94.0403 0.1305 +97.0284 3.452366 +98.9841 4.995385 +115.039 0.396807 +119.0353 1.038917 +136.0618 100 +136.9996 1.149955 +137.0447 0.147552 +164.9948 5.161055 +176.9949 0.157023 +195.0057 0.205005 +213.0158 0.171846 + +# SampleName = dehydrocostus lactone +# InChI = InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 +# InChIKey = NETSQGRTUNRXEO-XUXIUFHCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.044184000017821745 +# MSLevel = MS2 +# IonizedPrecursorMass = 231.138 +# NumPeaks = 61 +# MolecularFingerPrint = 000000000000000000100000000000000100000000000000010000001000000001000000000100000010000000000001001010001000000100000100001000111000000010000010001001010110101000011000000000000000000000000000 +79.0541 2.222265 +81.0697 7.197882 +91.0541 4.824202 +93.0697 5.947616 +95.0855 3.76214 +97.0644 0.346589 +105.0697 13.033749 +107.0853 3.720427 +115.0537 0.607873 +117.0697 5.559204 +119.0853 11.924221 +121.0644 0.973769 +121.1012 0.717022 +128.0616 1.594809 +129.0698 10.803075 +130.0779 1.088783 +131.0854 24.979877 +132.0933 1.113235 +133.0646 1.346526 +133.101 3.085115 +135.0443 0.458173 +135.08 0.451147 +137.0598 1.67082 +142.0776 1.754356 +143.0854 32.978261 +144.0936 1.400188 +145.101 23.956705 +146.1088 1.696877 +147.0802 4.79466 +150.0463 4.075868 +151.0753 1.589498 +155.0852 1.781961 +156.0929 2.588494 +157.0647 7.131662 +157.101 22.954003 +158.1091 0.527989 +159.0804 1.187366 +159.1166 15.096522 +161.0595 1.282906 +161.0958 1.465965 +163.0754 0.994626 +165.0695 1.334355 +167.0856 1.029478 +169.1014 1.368931 +170.1087 3.312652 +171.0804 5.5654 +171.1167 3.214678 +175.0751 8.137518 +176.0837 0.573573 +177.0905 0.654675 +180.0932 2.436691 +183.1171 2.48211 +185.1322 100 +187.1477 7.977362 +189.0907 8.660141 +195.1168 7.724709 +198.1036 0.972386 +203.1063 1.989472 +203.1429 4.187451 +213.1272 13.099194 +231.1377 24.300141 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.015327999989267482 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0339 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +77.0387 0.10157 +79.0544 0.100858 +89.0389 0.579704 +95.0493 0.173685 +105.0338 0.55667 +107.0493 0.121233 +109.0288 0.40989 +117.0338 0.723378 +123.0443 22.703168 +133.0288 20.690329 +135.0445 4.201555 +151.0394 10.48928 +161.024 0.265498 +179.0343 100 + +# SampleName = ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 +# InChIKey = WQXNXVUDBPYKBA-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003559999981916917 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.0815 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +97.0764 62.270598 +101.0713 6.54082 +102.0553 0.407508 +143.0821 100 + +# SampleName = Ketoisoleucine +# InChI = InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) +# InChIKey = JVQYSWDUAOAHFM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0181800000120802 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0557 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001000000000000000000100000000000000000000101100000001001000000000100100000010010010110101100010000000000000000000000000000 +85.0295 5.208181 +101.0244 2.837325 +101.0608 1.715287 +129.0198 14.576773 +129.0555 100 + +# SampleName = 8-HYDROXYQUINOLINE +# InChI = InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H +# InChIKey = MCJGNVYPOGVAJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03984399998557819 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.06 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000010010010001000000010000000100011100000000010100011100001010001100011111000000000000000000000000000 +117.0578 100 + +# SampleName = Naringenin +# InChI = InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 +# InChIKey = FTVWIRXFELQLPI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.049483999987387506 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.0757 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000000000000000010100000010010001000000110000000000011100011000010110011110001010110101001111000000000000000000000000000 +88.0056 0.583183 +91.0542 0.960544 +95.0494 0.912146 +107.0495 1.989784 +119.0494 8.713884 +121.0286 0.370028 +122.9804 0.354332 +123.0443 4.26465 +124.0481 0.242082 +147.0443 49.177322 +148.0472 0.550455 +151.039 1.001051 +153.0185 100 +154.0221 1.16081 +163.0756 0.33918 +171.0293 0.336607 +189.0544 0.746141 +273.0764 11.347031 + +# SampleName = 4-HYDROXY-3-METHOXYBENZOIC ACID +# InChI = InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) +# InChIKey = WKOLLVMJNQIZCI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.017263999978922584 +# MSLevel = MS2 +# IonizedPrecursorMass = 167.035 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000000000000110000000001001100010000000110011010001010100101101111000000000000000000000000000 +91.0187 0.168568 +95.0138 0.182392 +95.0503 0.137574 +99.0088 0.155858 +108.0217 10.874611 +121.0297 0.103682 +123.045 19.359399 +152.0113 56.04067 +167.0348 100 + +# SampleName = 4-HYDROXYBENZALDEHYDE +# InChI = InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H +# InChIKey = RGHHSNMVTDWUBI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.003431999999747859 +# MSLevel = MS2 +# IonizedPrecursorMass = 121.0295 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000001100000000000100011000001010100101001111000000000000000000000000000 +93.0345 0.117998 +108.0218 0.255479 +121.0294 100 + +# SampleName = L-(+)-Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +# InChIKey = KDXKERNSBIXSRK-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.0036879999925076845 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.1128 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +84.0806 100 +85.0645 0.58229 +95.0487 0.194066 +101.1069 0.179518 +102.0909 0.520745 +112.0756 0.70121 +129.1022 1.174353 +130.0861 37.781421 +147.1124 3.734321 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03989600000409155 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0623 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +78.0349 0.152376 +81.022 0.123073 +82.0299 8.762747 +83.0138 0.270505 +84.0455 0.590276 +85.0295 0.126004 +86.0245 0.107506 +89.0244 0.176918 +92.0505 0.194683 +94.0299 0.638077 +95.0137 0.16886 +96.0456 1.097587 +97.0296 0.157138 +98.0244 0.122158 +98.0613 0.158603 +108.0458 2.703767 +110.0249 100 +111.0199 6.54468 +113.0245 0.192302 +117.0193 2.521172 +120.0455 0.88752 +122.0247 3.824613 +124.0404 1.750681 +125.0247 0.224536 +126.0561 0.89979 +128.0351 0.35585 +132.0301 0.71921 +134.0247 0.321053 +136.0405 0.124538 +138.0199 1.549405 +138.0562 1.230184 +140.0354 22.684866 +152.0355 33.501216 +153.0305 16.885769 +154.0342 0.118312 +154.0511 0.159702 +164.0355 1.003267 +170.0455 0.228931 +182.046 2.700837 +183.041 0.201642 +200.0564 81.945035 +201.0603 0.817925 +243.0621 83.02742 + +# SampleName = m-Hydroxycinnamic acid +# InChI = InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+/f/h11H +# InChIKey = KKSDGJDHHZEWEP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03188400000908587 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.0401 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +91.0555 0.180006 +93.0347 0.275533 +119.0503 66.136504 +121.0294 0.871436 +134.0371 0.141949 +135.0452 1.891907 +163.0401 100 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04540799999119827 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.0863 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +118.0865 100 + +# SampleName = trans-Zeatin +# InChI = InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ +# InChIKey = UZKQTCBAMSWPJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.013964000004307309 +# MSLevel = MS2 +# IonizedPrecursorMass = 220.1193 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010010000000000010000000001110110110000000100001011110001000100100110001110001001010101011100101000101101011110111111000000000000000000000000000 +94.0404 0.15394 +119.0355 1.21238 +121.0508 0.135943 +135.0671 0.288995 +136.0619 100 +137.045 0.273495 +146.0464 0.211711 +148.0619 9.378321 +159.067 1.197085 +175.098 0.409723 +182.0791 0.119574 +185.0824 4.421373 +187.0855 0.379156 +202.109 7.31566 +220.1195 7.558313 + +# SampleName = META-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = IJFXRHURBJZNAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +79.019 0.288722 +93.0345 53.428067 +95.0135 0.143771 +108.0216 0.492857 +109.0295 0.795026 +124.0167 0.168571 +137.0242 100 + +# SampleName = Esculin +# InChI = InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 +# InChIKey = XHCADAYNFIFUHF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.008091999973203201 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.0867 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000100000100000011100000011010001000100110000001001001100011000011110011110001011110101001111000000000000000000000000000 +81.0336 0.390168 +83.0131 0.142928 +85.0285 1.751828 +87.0441 0.137836 +97.0285 0.928012 +99.0442 0.150246 +109.0286 0.403778 +117.0337 0.121 +123.0442 3.385518 +127.0392 0.309866 +133.0286 3.848353 +135.0444 1.104172 +151.0392 3.039245 +179.0341 100 + +# SampleName = 1-8-diaminooctane +# InChI = InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2 +# InChIKey = PWGJDPKCLMLPJW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024639999963937953 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.1699 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000101000001100000000100010000001100000100010000011010000001000100001100101011010010000000000000000000000000000000 +81.0337 1.130375 +83.0855 1.579913 +111.1166 2.585081 +128.1433 100 +145.1699 90.155305 + +# SampleName = Trigonelline +# InChI = InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 +# InChIKey = WWNNZCOKKKDOPX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04553600001599989 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.055 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000100000000000000010000000001000000000100000001000110000000000000100000000111000000000000010000001000101000101111111111000000000000000000000000000 +78.0342 0.1559 +92.0497 2.888608 +93.0572 0.202429 +94.0654 4.110153 +96.0446 0.198353 +110.0604 1.281792 +120.0447 0.144976 +138.0554 100 + +# SampleName = NICOTINAMIDE +# InChI = InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) +# InChIKey = DFPAKSUCGFBDDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.011188000001993714 +# MSLevel = MS2 +# IonizedPrecursorMass = 123.0553 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000000000000000010000000000001010000000000010000110000000000010000001010100001000010000010100101000001100001100011111000000000000000000000000000 +78.0341 1.202561 +80.0498 7.245982 +96.0447 1.769405 +106.0291 1.024543 +123.0556 100 + +# SampleName = L-thialysine +# InChI = InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +# InChIKey = GHSJKUNUIHUPDF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.024623999991035816 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.0692 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001101010101100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +76.0215 1.608909 +88.0392 3.680435 +92.0162 0.874051 +102.037 2.155198 +109.0271 0.116715 +120.0112 100 +148.0424 3.567262 +165.0699 1.133563 +174.0753 0.135766 + +# SampleName = Adenosine 3'-monophosphate +# InChI = InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2 +# InChIKey = LNQVTSROQXJCDD-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.008418000049914554 +# MSLevel = MS2 +# IonizedPrecursorMass = 346.0558 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000000001000010010001001001010110111100010110011110011001100110100001001110111100111101011110111010101111011111011111000000000000000000000000000 +78.9591 22.492393 +96.9696 4.368816 +134.0472 9.631656 +152.9959 0.196986 +192.9902 0.118112 +211.0011 100 +328.0444 0.106252 +346.0559 37.971904 + +# SampleName = 4',5,7-TRIHYDROXYFLAVONOL +# InChI = InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +# InChIKey = IYRMWMYZSQPJKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.014039999939541303 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.055 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +105.0332 0.24947 +107.0491 0.17306 +109.0286 0.170425 +111.0077 0.92369 +121.0284 3.517131 +127.0414 0.124381 +133.028 0.536039 +135.0439 0.13905 +137.0233 0.704573 +145.0654 0.140566 +147.0439 0.578837 +148.0474 0.103831 +153.0182 4.871148 +154.0216 0.305314 +157.0645 0.285039 +164.0556 0.112795 +165.0183 3.039377 +166.0213 0.121006 +171.0446 0.226716 +181.9727 0.208193 +183.0289 1.323277 +185.0605 0.448196 +189.0547 0.228688 +197.0599 0.245271 +203.0693 0.180126 +213.0546 1.73412 +214.0581 0.256702 +231.0656 1.511498 +241.0499 1.486806 +258.0525 1.78507 +259.06 1.136168 +263.0557 0.134036 +269.0451 0.428575 +287.0553 100 + +# SampleName = Fructose 1-phosphate +# InChI = InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1 +# InChIKey = ZKLLSNQJRLJIGT-UYFOZJQFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04262600003812622 +# MSLevel = MS2 +# IonizedPrecursorMass = 259.0224 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011000000000000001001000000000100000011100000000001010100100100000000000101000111000101110000010100011110101000010000000000000000000000000000 +78.9591 14.779857 +96.9696 100 +101.0244 2.122096 +161.0453 0.221524 +168.9909 4.085525 +187.0014 0.123804 +259.0224 24.583896 + +# SampleName = Cytosine +# InChI = InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +# InChIKey = OPTASPLRGRRNAP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03777999999954318 +# MSLevel = MS2 +# IonizedPrecursorMass = 112.0505 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000110000101000000010000000000000000000001111010000000000000000111000000100010000001011110001100010100010100110000101100001110010111000000000000000000000000000 +94.0403 1.347655 +95.0242 7.289817 +112.0508 100 + +# SampleName = ADIPIC ACID +# InChI = InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) +# InChIKey = WNLRTRBMVRJNCN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03280000001382177 +# MSLevel = MS2 +# IonizedPrecursorMass = 145.0506 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001001011000100110000011000000110101000010000000000000000000000000000 +81.0347 4.469474 +83.0502 34.193257 +101.0608 36.04506 +127.04 0.795237 +145.0506 100 + +# SampleName = 5'-Deoxy-5'-Methylthioadenosine +# InChI = InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +# InChIKey = WUUGFSXJNOTRMR-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03634000000829474 +# MSLevel = MS2 +# IonizedPrecursorMass = 298.0968 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111111011110010001000010100101001110011100011101011100111010101111011111111111000000000000000000000000000 +75.0264 1.908093 +94.0401 0.135844 +97.0285 1.340784 +103.0214 0.4485 +115.039 0.165107 +119.0353 0.502253 +136.0619 100 +145.032 0.665026 +163.0426 0.190003 +182.0504 0.108911 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04940799999531009 +# MSLevel = MS2 +# IonizedPrecursorMass = 144.0779 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +83.0614 1.019593 +84.0455 0.533831 +100.0764 0.155715 +102.056 100 +126.0672 0.667204 +127.0512 5.050235 +144.0778 32.76441 + +# SampleName = 6-methoxyquinoline +# InChI = InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3 +# InChIKey = HFDLDPJYCIEXJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.010092000024997105 +# MSLevel = MS2 +# IonizedPrecursorMass = 160.0757 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000001000010010001000000110000000100011100000000010000011100001010001100111111000000000000000000000000000 +117.0577 4.276348 +132.0814 0.233796 +145.0527 10.687734 +160.0761 100 + +# SampleName = g-Guanidinobutyrate +# InChI = InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) +# InChIKey = TUHVEAJXIMEOSA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.002591999987089366 +# MSLevel = MS2 +# IonizedPrecursorMass = 146.0924 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000101000001100000000100010100001100000110011001000011000001100100001100101111111010010000000000000000000000000000 +83.0601 1.10554 +86.0599 45.643239 +87.0438 53.482306 +104.0704 15.360468 +111.0551 11.735393 +128.0815 13.826608 +129.0656 1.480344 +146.0921 100 + +# SampleName = (-)-epigallocatechin +# InChI = InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 +# InChIKey = XMOCLSLCDHWDHP-IUODEOHRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.0812 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +83.0491 0.470622 +93.0335 0.389931 +95.049 1.561386 +107.0489 0.785971 +111.0439 1.051308 +121.0281 0.429031 +123.0439 1.723577 +127.0389 1.674831 +133.0283 2.571104 +135.0442 2.965265 +139.0389 100 +151.0385 2.382958 +153.0544 1.46583 +159.044 3.569198 +163.0389 12.765123 +167.0704 0.865357 +169.0496 1.347977 +177.0546 7.250517 +181.0495 2.123906 +195.0652 8.282869 +205.0495 2.005994 +219.0646 0.387876 +223.0597 2.711828 + +# SampleName = Apramycin +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-XZEBHBPDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6668679999393134 +# MSLevel = MS2 +# IonizedPrecursorMass = 540.28820 +# NumPeaks = 76 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +60.0418 1.68736 +68.0474 1.70753 +69.0389 1.0563 +72.0449 4.93112 +74.0608 5.35636 +80.0491 1.30485 +81.0347 1.54642 +82.0349 1.21302 +82.0642 1.91316 +84.0463 10.94829 +86.0609 7.6662 +90.0567 3.57756 +94.0687 2.52146 +96.0446 13.61948 +97.0287 1.08165 +98.0602 5.68177 +99.0467 1.03194 +100.0372 1.30745 +102.0544 8.0535 +108.0469 2.03234 +109.0291 1.21122 +109.0756 1.5534 +110.061 11.98243 +111.047 11.9445 +114.0585 2.87682 +116.0727 1.82831 +118.0537 1.04412 +122.0586 5.14075 +124.0752 2.01238 +126.0566 19.03574 +128.0723 8.28309 +132.0457 1.64444 +135.0943 3.72929 +136.0788 2.08225 +137.0747 1.06508 +138.0575 3.05849 +139.0817 1.19285 +140.0716 4.39609 +142.049 3.01058 +144.065 12.47754 +145.1 4.96107 +146.0781 2.24795 +150.0564 4.93112 +151.0344 1.00739 +152.0927 4.23837 +153.0986 1.62428 +154.0857 2.09822 +162.0775 17.67818 +163.1077 19.2753 +164.0707 4.3342 +168.0703 4.43202 +172.0981 1.6113 +173.0944 1.73368 +175.1078 2.63925 +180.0848 1.92893 +181.0939 5.78359 +182.0823 4.05869 +187.1169 2.50948 +199.1091 29.54682 +200.0936 9.47295 +201.1207 4.98503 +211.1028 1.40287 +217.1185 100 +225.1194 1.90178 +227.1004 1.19904 +229.1274 1.13336 +241.1142 1.08445 +253.1189 5.03893 +255.1375 1.47634 +259.1281 1.0537 +271.1311 9.18547 +289.136 3.51368 +295.1342 1.36175 +308.1565 1.51927 +313.1389 3.61549 +326.1646 1.07207 + +# SampleName = Acetophenazine +# InChI = InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 +# InChIKey = FVHDZPDLOWZOOV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6658319999814921 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.20599 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000001000111100110100100010010110011000101100000101110011011001001011100101101101011111111111111000000000000000000000000000 +143.1179 6.56157 +171.1491 26.63246 +254.063 1.38619 +412.2031 100 + +# SampleName = Adenosine_Diphosphate +# InChI = InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) +# InChIKey = XTWYTFMLZFPYCI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590600000322411 +# MSLevel = MS2 +# IonizedPrecursorMass = 428.03735 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011110011001100110100001001110111100111101111110111010101111011111011111000000000000000000000000000 +97.0297 7.08968 +119.0377 2.13621 +136.0627 100 +178.0745 1.17766 + +# SampleName = Adenosine_Diphosphate +# InChI = InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) +# InChIKey = XTWYTFMLZFPYCI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590600000322411 +# MSLevel = MS2 +# IonizedPrecursorMass = 428.03735 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011110011001100110100001001110111100111101111110111010101111011111011111000000000000000000000000000 +136.0626 7.67774 +348.0697 2.50927 +428.034 100 +428.2112 1.08771 + +# SampleName = Adiphenine +# InChI = InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 +# InChIKey = JGOAIQNSOGZNBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6649599999946076 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.19647 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000010000100000001101101010100011011001001000001000001101111001111111111111000000000000000000000000000 +72.0808 4.86469 +100.1127 5.35149 +141.0704 1.0137 +151.0548 1.46584 +152.0624 41.9637 +165.0702 44.12541 +166.0785 15.5132 +167.0856 100 +169.0659 1.67657 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6619640000167237 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.11380 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0497 2.77456 +83.061 3.09893 +85.0764 1.93698 +94.0655 1.65199 +111.056 2.5753 +159.0916 5.7507 +173.0714 2.14666 +187.0867 7.6506 +189.0899 1.21293 +204.1112 100 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 +# InChIKey = VMWNQDUVQKEIOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652160000157892 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.13387 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +152.0627 1.58958 +165.0707 7.64931 +176.0624 1.25514 +178.0778 1.02819 +189.0702 56.09173 +190.0781 75.44195 +191.0857 100 +200.0627 2.81366 +201.0706 6.0344 +202.0772 1.11753 +218.0726 3.33827 +219.0806 10.61156 + +# SampleName = Apramycin +# InChI = InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1 +# InChIKey = XZNUGFQTQHRASN-XZEBHBPDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6668679999393134 +# MSLevel = MS2 +# IonizedPrecursorMass = 540.28820 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000010101000011101010110010011000101100000001011001100011100011110110110101111011111110111000000000000000000000000000 +378.185 4.86179 +523.2581 1.07384 +540.2853 100 + +# SampleName = 4-Aminoantipyrine +# InChI = InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 +# InChIKey = RLFWWDJHLFCNIJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6619640000167237 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.11380 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100110011000000011111101000000000010100001001110100100000101010000111000111100101010111111000000000000000000000000000 +56.0499 100 +58.0649 2.37051 +65.0389 2.10238 +68.0493 1.74832 +77.0391 60.99939 +81.0444 1.09608 +83.0609 11.4219 +91.0549 6.2726 +92.0518 2.53504 +93.058 4.3185 +94.0658 21.61284 +95.0497 17.75746 +101.0391 1.08633 +103.0535 2.85192 +104.0499 5.21227 +106.066 1.52062 +115.0547 2.35426 +116.0516 1.23502 +117.0574 5.51087 +118.065 3.69084 +119.0568 3.06114 +128.0498 4.69023 +130.0661 3.0002 +131.0698 1.80337 +132.0801 2.73207 +143.0618 1.26264 +146.0637 1.34918 + +# SampleName = Boldenone_Undecylenate +# InChI = InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1 +# InChIKey = AHMMSNQYOPMLSX-KEZAGTACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687320000651198 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.33699 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100001001111001000100000010111011010110101100111000000000000000000000000000 +55.0538 2.22222 +67.054 28.77014 +69.0694 5.46056 +79.0549 8.24597 +81.0703 29.87277 +83.0859 9.79304 +85.0655 7.1637 +91.0557 2.07634 +93.0703 23.54538 +95.0862 5.57082 +97.0663 1.67837 +97.1017 1.78626 +99.0809 3.43681 +105.0709 3.26548 +107.086 26.81934 +109.1025 3.29601 +119.0866 1.68176 +121.065 80.22053 +121.1026 8.29517 +123.1179 1.31908 +133.065 2.85327 +133.1012 2.53435 +135.0789 5.34351 +135.1172 100 +145.0644 1.24784 +147.0803 14.29347 +147.1171 15.51484 +149.133 29.55047 +159.0806 5.04665 +161.0941 2.90585 +161.1326 7.96268 +167.1452 1.08787 +173.0963 21.93384 +179.1433 1.42426 +187.112 5.61154 +199.1107 1.05072 +213.1287 1.65852 +269.1887 5.19593 + +# SampleName = Boldenone_Undecylenate +# InChI = InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1 +# InChIKey = AHMMSNQYOPMLSX-KEZAGTACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687320000651198 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.33699 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100001001111001000100000010111011010110101100111000000000000000000000000000 +67.053 14.22204 +69.0688 1.25315 +79.0537 1.39529 +81.0697 12.19512 +83.0849 3.73507 +85.0646 4.14045 +93.0692 7.94786 +95.0845 1.69638 +99.0801 2.24895 +107.0853 8.17998 +109.1004 2.11943 +121.0643 37.16569 +121.1057 3.92431 +123.1163 1.37931 +133.0646 2.67788 +135.1157 100 +147.0816 13.90244 +147.1177 5.75442 +149.1316 48.66274 +159.0795 3.71405 +161.0884 1.44239 +161.1305 7.91758 +167.142 6.56939 +173.0953 18.36838 +179.1421 1.15307 +187.1102 6.26325 +213.1255 1.62742 +269.1869 65.12195 +287.1982 15.07149 +435.3244 1.3995 +453.3322 13.67536 + +# SampleName = Boldenone_Undecylenate +# InChI = InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1 +# InChIKey = AHMMSNQYOPMLSX-KEZAGTACSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687320000651198 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.33699 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000100000000000000010000000000000001000000000100000000000000000001001010001001000100110100001001111001000100000010111011010110101100111000000000000000000000000000 +135.116 4.85437 +149.1316 1.71057 +167.1418 1.46565 +269.187 26.63491 +287.1977 3.48049 +453.3312 100 + +# SampleName = Buprenorphine +# InChI = InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 +# InChIKey = RMRJXGBAOAMLHD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652079999867055 +# MSLevel = MS2 +# IonizedPrecursorMass = 468.31150 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001011000000010110011101001010110001001001110010101110001111011000011111011111111011011111111111000000000000000000000000000 +468.3077 100 + +# SampleName = Buspirone +# InChI = InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 +# InChIKey = QWCRAEMEVRGPNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687679999686225 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.25572 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000010011000000001010110000110010010001010100001100011100001101110000111001101111000111101101001111011011111000000000000000000000000000 +67.0533 1.18042 +72.0808 1.41449 +80.0499 2.8973 +81.0702 3.94445 +95.0601 5.04536 +95.0863 5.8842 +96.0536 1.43689 +98.0971 6.66032 +109.0651 8.2764 +109.1018 9.29779 +122.0712 100 +123.0807 6.01299 +124.1126 1.51529 +126.0899 1.06081 +133.0648 1.48057 +140.1065 6.53489 +148.0867 21.36857 +150.1017 12.14022 +152.107 19.67746 +168.1022 11.06843 +180.1011 7.04782 +198.1118 1.36185 +222.1486 8.73894 +265.1897 4.96584 + +# SampleName = Adenosine_Diphosphate +# InChI = InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) +# InChIKey = XTWYTFMLZFPYCI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590600000322411 +# MSLevel = MS2 +# IonizedPrecursorMass = 428.03735 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011110011001100110100001001110111100111101111110111010101111011111011111000000000000000000000000000 +97.0294 4.14445 +136.0623 100 +138.0524 1.37322 +202.0832 2.04836 +232.0811 1.59578 +313.1497 1.23435 +331.1596 2.36888 +348.0685 1.11593 + +# SampleName = Adiphenine +# InChI = InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 +# InChIKey = JGOAIQNSOGZNBX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6649599999946076 +# MSLevel = MS2 +# IonizedPrecursorMass = 312.19647 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000010000100000001101101010100011011001001000001000001101111001111111111111000000000000000000000000000 +72.081 1.96891 +100.1124 56.52683 +118.123 5.85994 +167.0856 87.1302 +239.1054 100 +312.1947 48.06953 + +# SampleName = Amfenac +# InChI = InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18) +# InChIKey = SOYCMDCMZDHQFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6607239999993908 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.09748 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000100000010000000100000000011011000011101100100001110101110111111011111000000000000000000000000000 +210.0898 8.18715 +238.0844 28.43062 +256.0938 100 +256.2611 46.23057 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 +# InChIKey = HVYWMOMLDIMFJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6679080000822069 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.36281 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +83.0481 3.22738 +101.0619 1.34549 +175.0149 10.21672 +231.0792 6.0773 +275.0679 10.82716 +331.1319 100 +351.2957 1.94148 +369.243 2.32617 +369.3481 3.88658 +387.1996 12.41828 +387.2594 2.15279 +387.3363 3.47661 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 +# InChIKey = HVYWMOMLDIMFJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6679080000822069 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.36281 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +57.0703 11.8068 +71.0507 8.01252 +77.0414 7.26565 +83.0496 9.86583 +91.0551 5.85242 +93.0717 8.92487 +105.0679 4.87746 +119.0848 5.2254 +129.0713 5.82111 +147.119 8.49374 +175.0177 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 +# InChIKey = MKXZASYAUGDDCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6595799999900009 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.20155 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +272.2014 100 + +# SampleName = Dextromethorphan +# InChI = InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 +# InChIKey = MKXZASYAUGDDCJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6595799999900009 +# MSLevel = MS2 +# IonizedPrecursorMass = 272.20155 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000000000110000001000010110001001001110110100110001111000000011000011101111011011110111111000000000000000000000000000 +69.0697 1.52593 +81.0698 1.66679 +91.0558 2.25818 +121.0651 16.27253 +132.0573 2.73446 +135.08 5.98014 +144.0572 2.84296 +145.0648 2.53218 +147.0804 80.56271 +158.0725 2.76204 +159.0804 25.81832 +161.0977 2.55609 +171.0806 52.83192 +173.0965 26.42516 +181.1014 1.80085 +184.0911 1.14766 +185.0947 1.50993 +187.1111 1.43141 +198.1034 15.78705 +199.1121 4.95035 +200.1194 1.331 +213.1271 100 +215.1425 86.57595 +241.1603 2.46966 +272.2003 68.70173 + +# SampleName = Dimefline +# InChI = InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3 +# InChIKey = ZXFQRFXLFWWKLX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604679999782093 +# MSLevel = MS2 +# IonizedPrecursorMass = 324.16008 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010000000000010100000000110010001000111110001001000110100000010011100000000011001011110111011111111111111000000000000000000000000000 +77.0388 9.00483 +105.0328 82.11701 +133.0275 100 +163.0384 63.17853 +178.0791 1.97376 +181.0506 5.962 +219.0815 1.69572 +221.0971 1.65169 +248.084 8.71532 + +# SampleName = Cymarin +# InChI = InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3 +# InChIKey = XQCGNURMLWFQJR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6610119999095332 +# MSLevel = MS2 +# IonizedPrecursorMass = 549.30647 +# NumPeaks = 104 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010001000001000100000010000011101001011010011001100100110101001001111011000111111010111011011110101100111000000000000000000000000000 +57.034 1.9514 +59.0495 5.12374 +67.0533 7.64062 +69.0335 77.36613 +71.0503 4.12479 +73.0665 1.14144 +79.0546 1.30718 +83.0516 1.00795 +85.0659 6.82466 +87.0447 5.47473 +91.054 2.0414 +93.0702 2.55287 +95.0502 40.24299 +95.0882 2.0459 +101.0629 1.9169 +105.0694 2.66837 +107.087 2.23039 +109.0642 4.34978 +113.0602 100 +117.0709 2.0339 +119.086 5.69222 +121.1053 1.69192 +125.058 14.78326 +127.0743 4.54327 +129.0687 1.40258 +131.0854 4.0108 +133.0632 1.56892 +133.1008 3.05985 +135.0797 2.32788 +137.0595 2.29639 +137.0862 1.10664 +137.0992 1.80291 +141.0709 2.18239 +143.0859 4.76076 +145.0958 16.90415 +147.0794 1.72941 +153.0545 19.49903 +153.0965 1.11519 +155.073 11.33193 +157.1012 3.61332 +159.0815 5.52722 +159.1169 4.0603 +161.097 3.9523 +163.0764 1.0909 +163.1115 1.70241 +167.0824 2.32488 +169.1012 4.75026 +171.1148 13.55932 +172.1272 1.06585 +173.0977 2.12089 +173.1139 1.10724 +173.1312 2.32338 +175.1495 1.9529 +177.0947 2.60387 +179.0997 1.64242 +181.1001 2.0894 +183.1203 4.39928 +185.1328 7.01665 +187.1146 1.0153 +187.1473 9.84401 +189.1239 2.48238 +195.1159 3.50232 +197.135 5.49423 +199.1068 1.63792 +199.1392 3.61032 +201.0869 1.08625 +201.1632 2.40588 +203.1073 2.75386 +205.1208 1.27959 +207.1109 2.21389 +209.13 4.50277 +211.1473 4.90325 +213.1386 2.0549 +215.1081 1.61692 +215.1451 1.88241 +217.122 2.0069 +219.116 1.49858 +221.1324 3.00585 +223.1483 1.59142 +227.105 1.54042 +229.1238 2.17189 +229.1613 1.80741 +231.1086 1.18824 +235.1441 3.81281 +237.1354 1.23084 +237.1606 2.76436 +245.1317 1.02505 +249.1586 4.12179 +259.1469 1.0909 +261.1609 1.44068 +263.1725 5.11774 +273.1606 1.27494 +277.1923 8.44608 +287.1791 4.14729 +291.1763 1.70541 +295.2007 2.91585 +305.1852 9.01005 +307.1973 2.58287 +315.1671 2.71186 +323.1991 21.83891 +333.1806 7.22364 +341.2123 2.69837 +351.1931 9.44503 +369.209 1.76241 + +# SampleName = Cymarin +# InChI = InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3 +# InChIKey = XQCGNURMLWFQJR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6610119999095332 +# MSLevel = MS2 +# IonizedPrecursorMass = 549.30647 +# NumPeaks = 82 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010001000001000100000010000011101001011010011001100100110101001001111011000111111010111011011110101100111000000000000000000000000000 +59.049 1.48842 +67.0543 2.96418 +69.0338 42.10859 +85.066 2.25035 +87.0457 2.1491 +95.05 19.44058 +109.0633 2.17314 +113.0604 100 +119.0856 3.19833 +121.1059 1.03341 +125.0587 3.57043 +127.0737 2.62119 +131.0856 1.37831 +133.1018 1.45931 +135.0806 1.72383 +137.0933 2.15795 +143.0823 2.23389 +145.0872 23.03506 +147.1186 1.94532 +153.0541 27.5155 +155.0711 11.31502 +157.1009 2.63384 +159.0816 2.07442 +159.1187 1.54031 +161.0934 1.41628 +167.0744 1.71371 +169.102 2.16808 +171.1157 10.59866 +173.0979 1.07986 +173.129 2.45285 +175.1497 3.55778 +179.1023 1.17416 +181.0984 1.83268 +183.115 2.27946 +185.1363 4.73991 +187.1489 14.50449 +189.1232 3.77294 +195.1172 2.94646 +197.1337 4.27414 +199.1454 1.30237 +201.0919 1.37198 +201.1216 1.75041 +201.137 1.22073 +201.1602 1.83901 +203.1037 1.04151 +205.1181 1.14125 +211.1115 1.07012 +211.1451 3.2806 +213.1271 1.21466 +215.1381 2.15036 +217.1198 2.80471 +219.1326 1.11505 +221.1323 1.78712 +227.1351 1.39603 +229.1203 1.31249 +229.1595 1.22946 +235.1381 2.28705 +239.1758 1.39223 +249.1632 1.26693 +259.1471 1.25693 +261.1586 2.29844 +263.1777 5.86888 +273.1549 1.18124 +277.1895 7.47121 +279.1711 1.04265 +279.1988 2.08201 +281.1751 1.16213 +287.1725 4.45893 +289.1883 1.75168 +295.2104 4.20959 +305.1917 10.93279 +307.2002 4.1577 +315.1729 2.24402 +321.1941 1.11391 +323.2004 67.49779 +325.2134 6.26883 +333.1868 16.63081 +339.1931 1.41628 +341.2092 31.05936 +351.1958 56.14479 +359.218 9.89495 +369.206 22.8199 + +# SampleName = Enalaprilat +# InChI = InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1 +# InChIKey = LZFZMUMEGBBDTC-NWANDNLSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6621320000590458 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.17646 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000100010100001110011000100010001011100001100111001011010000111110101011101101111111111111000000000000000000000000000 +56.0506 7.27859 +70.0657 6.37373 +91.0546 100 +102.0559 4.85193 +115.0551 7.26625 +117.0707 42.69262 +134.097 1.2853 +160.1131 1.25322 + +# SampleName = Ergocristine +# InChI = InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41) +# InChIKey = HEFIYUQVAZFDEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646519998412259 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.30306 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000010010000000000000000000000010000001000000011000001011101110010110011111011111110001100011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +83.0493 1.87614 +91.0539 2.60116 +167.0728 1.05285 +168.0806 1.31792 +180.0801 5.25516 +182.0945 1.43435 +187.1221 1.47316 +191.0718 4.6251 +192.0797 10.56152 +194.0956 2.70025 +197.1058 4.20314 +206.0709 1.69777 +207.0764 2.28076 +208.0757 40.61107 +209.0842 1.89513 +215.1168 10.33031 +221.1055 17.48142 +222.1115 1.02725 +223.121 100 +224.1298 2.77952 +225.1003 13.64162 +234.103 2.06854 +243.1108 19.06689 +245.1259 3.86045 +249.1363 2.32535 +251.1153 3.30884 +259.1222 2.18249 +261.1367 5.80017 +268.1425 14.94633 +277.1309 28.47234 +305.1257 38.67052 +320.1736 3.94385 +325.1527 15.69777 +348.1698 5.43683 + +# SampleName = ANILERIDINE +# InChI = InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3 +# InChIKey = LKYQLAWMNBFNJT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6658640000409832 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.22302 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010001000000001000000001110000000000010100000000101101000100111011011000101011000101101101101111111111111000000000000000000000000000 +120.0808 64.82234 +353.222 100 + +# SampleName = Ergoloid_Mesylate +# InChI = InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39) +# InChIKey = YLXBZBPHTNJZQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6644599999390266 +# MSLevel = MS2 +# IonizedPrecursorMass = 592.35001 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011101111111111011111010100111111111111111111111111111111000000000000000000000000000 +168.0829 36.35724 +182.098 9.88326 +194.0956 23.24895 +196.1107 7.55274 +197.1107 7.22644 +210.091 44.75387 +225.1426 38.07314 +253.1373 37.81997 +270.1635 100 + +# SampleName = Fenbendazole +# InChI = InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) +# InChIKey = HDDSHPAODJUKPD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6663439999670118 +# MSLevel = MS2 +# IonizedPrecursorMass = 300.08079 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000010100000000000000000000000000010000010000110000000001011101010000100001001100010001100010100001011111011000010101010100101100101100001111111111000000000000000000000000000 +159.0444 1.86191 +268.0517 100 +300.0815 18.5481 + +# SampleName = Tetrahydroalstonine +# InChI = InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 +# InChIKey = GRTOGORTSDXSFK-DLLGKBFGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.0913719999621208 +# MSLevel = MS2 +# IonizedPrecursorMass = 353.18706 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000000011000000001100100010110011101001111110001001001100010101111011011000000011000101111111111111111111111000000000000000000000000000 +144.0784 100 +178.0866 12.982306 +190.0858 5.03059 +210.1124 50.278288 +222.1124 56.117597 +321.1594 15.565988 +353.1858 41.701364 + +# SampleName = Etamiphylline +# InChI = InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3 +# InChIKey = AWKLBIOQCIORSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590879999635035 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.17746 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010110010011011110110001101011101011101110000101000001111001111001111001111011111111000000000000000000000000000 +69.0443 1.83103 +72.0802 2 +86.0966 12.02039 +95.0607 5.32848 +100.1123 6.8201 +107.0601 1.44953 +108.056 1.88492 +110.0715 2.56519 +120.056 1.02549 +122.0712 11.09687 +123.0559 3.10706 +134.0713 6.63511 +136.0868 6.19811 +148.0749 1.85142 +150.0663 10.03205 +152.0456 1.57611 +163.0979 15.74654 +192.0646 1.49454 +207.0856 100 + +# SampleName = Amfenac +# InChI = InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18) +# InChIKey = SOYCMDCMZDHQFP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6607239999993908 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.09748 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000001000000100000010000000100000000011011000011101100100001110101110111111011111000000000000000000000000000 +88.0754 1.84391 +105.0334 5.85567 +132.0435 1.89563 +160.0388 4.92713 +210.0897 100 +238.0848 6.90644 +256.2617 33.42736 + +# SampleName = Ergocristine +# InChI = InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41) +# InChIKey = HEFIYUQVAZFDEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646519998412259 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.30306 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000010010000000000000000000000010000001000000011000001011101110010110011111011111110001100011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +83.0489 1.00097 +180.081 1.00676 +191.0732 2.15058 +192.0818 2.29247 +197.1072 2.58687 +208.0757 17.92471 +215.1183 3.36293 +221.1064 3.84363 +223.1222 85.2027 +225.1018 12.95367 +243.1109 11.53475 +245.1276 2.51834 +251.1174 3.87741 +261.1372 8.60135 +267.1336 1.46718 +268.143 48.76448 +277.1321 11.92085 +305.1269 100 +320.1748 3.69305 +325.1533 72.01737 +348.1701 45.45367 +564.296 4.09942 +592.2903 17.20077 +610.3008 8.75579 + +# SampleName = Acetophenazine +# InChI = InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 +# InChIKey = FVHDZPDLOWZOOV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6658319999814921 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.20599 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000001000111100110100100010010110011000101100000101110011011001001011100101101101011111111111111000000000000000000000000000 +70.0651 12.71422 +84.0815 2.35472 +86.0971 1.84203 +98.0868 15.0742 +99.1012 1.11632 +100.0764 18.71709 +113.1078 4.14122 +126.116 1.07946 +128.0947 3.37003 +141.1395 2.63763 +143.118 97.89373 +171.1495 100 +212.0543 1.36908 +222.0916 3.76496 +239.0753 8.03255 +240.085 5.27046 +241.0545 1.50742 +254.0629 25.93585 +282.0937 3.97559 +412.2057 12.61848 + +# SampleName = Acetophenazine +# InChI = InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 +# InChIKey = FVHDZPDLOWZOOV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6658319999814921 +# MSLevel = MS2 +# IonizedPrecursorMass = 412.20599 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000000000000001000111100110100100010010110011000101100000101110011011001001011100101101101011111111111111000000000000000000000000000 +56.0501 2.31113 +58.0654 1.72831 +70.0656 51.77914 +72.0442 1.11043 +82.066 1.41367 +84.0811 5.94741 +86.0605 1.25767 +86.0977 2.29711 +97.077 5.37073 +98.086 51.73532 +99.0951 1.63365 +100.0766 71.73532 +112.0997 2.22261 +113.1078 8.40578 +125.1083 1.39614 +126.1158 1.64592 +128.0951 8.64768 +141.1386 4.21297 +143.1185 100 +171.15 27.94917 +180.083 1.16126 +206.0947 4.86328 +207.1055 1.5872 +211.0463 2.58282 +212.0536 8.60561 +222.0916 38.24715 +226.032 1.12533 +236.0535 5.20245 +238.0701 2.18931 +239.0764 13.383 +240.0812 2.96582 +241.0558 3.61963 +254.0636 32.34882 + +# SampleName = Buspirone +# InChI = InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 +# InChIKey = QWCRAEMEVRGPNT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6687679999686225 +# MSLevel = MS2 +# IonizedPrecursorMass = 386.25572 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000000000000010011000000001010110000110010010001010100001100011100001101110000111001101111000111101101001111011011111000000000000000000000000000 +122.0719 5.2655 +222.1479 1.19066 +386.254 100 + +# SampleName = Etamiphylline +# InChI = InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3 +# InChIKey = AWKLBIOQCIORSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590879999635035 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.17746 +# NumPeaks = 58 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010110010011011110110001101011101011101110000101000001111001111001111001111011111111000000000000000000000000000 +54.0332 3.93777 +56.0494 2.06454 +58.0643 7.77147 +66.0329 2.43561 +67.0312 6.79912 +68.0479 16.26196 +69.0442 31.27299 +70.0647 1.38863 +72.0803 20.99233 +78.0341 3.02008 +80.0494 8.38852 +81.0452 15.47356 +82.0361 2.26322 +82.0598 3.14832 +83.0609 6.77073 +86.0967 58.21507 +92.0482 2.40933 +93.0453 18.42742 +94.0453 13.73909 +95.0608 100 +96.0521 5.67434 +97.0405 1.4128 +100.1124 23.48365 +105.0452 5.59971 +106.0413 4.62735 +107.0604 27.70945 +108.055 22.12761 +109.0353 1.21833 +109.0758 11.28981 +110.0715 20.50878 +111.0175 1.88689 +111.057 1.83643 +119.0595 7.86292 +120.0561 33.4805 +121.0583 20.27751 +122.033 1.68716 +122.0705 92.074 +123.0564 33.09156 +124.0524 1.60097 +132.0558 4.72301 +133.0618 1.499 +134.0714 71.00809 +135.0603 5.27594 +136.0874 34.66835 +137.0829 4.92169 +146.0725 6.24198 +147.0671 17.25008 +148.0744 27.68843 +149.0591 2.16966 +150.0666 34.7104 +152.046 15.52612 +163.0987 38.16882 +175.0621 4.92379 +179.0689 1.16157 +181.0731 3.1683 +192.0646 11.95207 +193.0714 1.12583 +207.0881 83.4332 + +# SampleName = Alfentanil +# InChI = InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3 +# InChIKey = IDBPHNDTYPBSNI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6651160000501477 +# MSLevel = MS2 +# IonizedPrecursorMass = 417.26153 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000100000000000001000100001010110010110000011111110100000101111101101111110101111101101111001111111111001111111111111000000000000000000000000000 +99.0632 1.22848 +150.0917 1.06695 +165.1029 4.18704 +170.1044 10.62699 +197.1295 26.73751 +236.151 4.52497 +268.177 100 +314.1874 14.45802 +346.2147 1.30978 +385.2368 42.63018 +417.263 38.25717 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +102.054665 6.890292 +130.049744 60.084931 +131.089294 10.25919 +135.078003 4.878232 +148.060211 100 +148.115906 13.13031 +169.742538 4.855232 +177.465271 5.77062 +186.286057 4.654209 +188.208466 4.980208 +213.055725 4.833163 +247.334763 4.630328 +291.619507 4.653364 +299.241425 4.637499 +299.252197 6.501357 +299.260712 12.392572 +299.267548 12.773374 + +# SampleName = 3-Hydroxypropyl-Glucosinolate +# InChI = InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+ +# InChIKey = WIGYSAIZPJAWDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -37.76180799997064 +# MSLevel = MS2 +# IonizedPrecursorMass = 376 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100000111100110110001010100101100000110000101100111000111110010011101011011101010111000000000000000000000000000 +74.99157 25.796517 +79.95787 5.307407 +95.952744 29.636517 +96.960403 100 +134.028458 4.197602 +179.997696 3.5259 +195.034134 2.165907 +259.013733 4.803318 +274.990601 4.68271 +376.038788 55.328802 +377.041687 6.148766 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +79.120918 2.57781 +84.044357 100 +84.080765 16.937311 +85.083992 7.721354 +89.711929 2.304109 +92.319199 2.29312 +102.000694 2.568967 +102.054794 28.204034 +130.04982 76.268517 +130.086105 31.968492 +131.089569 13.746023 +147.112656 4.624673 +148.042496 19.768229 +148.060318 17.715365 +159.85849 2.431064 +188.197922 2.761437 +194.001205 2.45066 +291.574188 2.320802 +299.24176 6.837782 +299.252045 4.560093 + +# SampleName = Glucoalyssin +# InChI = InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1 +# InChIKey = HUCGRJSHMZWRQQ-LJBAHSCYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0029999999355823093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.05678 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011001011101101100100101011100001001100010111101110110001000101101100110110000101111111000111110010011101011011101110111000000000000000000000000000 +450.056335 100 +451.058594 15.403508 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +84.044418 26.423475 +96.296295 3.613994 +102.05484 15.097847 +117.820343 4.627392 +128.48288 4.06315 +130.049866 100 +130.086044 23.307082 +131.089432 14.58007 +147.112549 17.771287 +148.042496 14.041747 +148.060379 95.921609 +148.116058 7.733786 +291.578583 5.114493 +299.247559 6.823612 +299.255981 8.358035 +299.262543 7.832761 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 265.11 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +83.021347 0.067819 +87.052338 0.854464 +88.095673 0.067886 +111.056107 0.127955 +116.020187 0.402433 +133.09816 100 +141.0914 0.143235 +144.034561 0.097851 +170.961166 0.067677 +178.167999 0.178265 +193.851181 0.120564 +204.005051 0.120642 +219.287735 0.626024 +222.291748 0.355283 +224.068237 0.262928 +230.320435 0.075689 +234.181381 0.173346 +247.202042 0.214761 +249.209412 0.112622 +265.140747 0.090703 +267.117004 0.075297 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 191.02 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +85.234039 0.091376 +87.057983 0.967932 +101.030975 0.207147 +110.960251 100 +128.977707 2.456091 +130.993515 0.395375 +155.055267 0.435555 +163.085403 0.171326 +172.998764 22.542529 + +# SampleName = Cytidine-5'-diphosphate +# InChI = InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +# InChIKey = ZWIADYZPOWUWEW-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 158.93 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000010000000110000101001000011001000010000001001001111010010100011110011111001000100110100001011110101100111100111110110010101111011111010111000000000000000000000000000 +78.936676 100 + +# SampleName = L-Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +# InChIKey = AGPKZVBTJJNPAG-WHFBIAKZSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 133.10 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +61.107685 0.152128 +70.167381 0.432438 +85.928101 20.36673 +86.975876 100 +88.047607 2.248576 +88.824753 0.213103 +103.98558 0.16728 +104.95166 0.167408 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 369.01 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +128.937546 12.489901 +212.959534 4.555804 +281.168152 100 +300.989441 1.762345 +306.776978 1.762525 +325.016876 41.796682 +351.18396 3.055094 +352.236908 2.634509 + +# SampleName = Isocitrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) +# InChIKey = ODBLHEXUDAPZAU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 191.02 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +85.114426 0.114088 +110.874466 14.211362 +117.085922 0.186568 +129.013168 1.256311 +147.062286 0.16327 +155.086075 4.159321 +163.042328 0.093412 +172.903671 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 407.17 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +203.147339 100 +346.314758 0.678519 +361.434723 0.679689 +389.38797 0.511799 + +# SampleName = Glycerophosphate(2) +# InChI = InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 +# InChIKey = AWUCVROLDVIAJX-GSVOUGTGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 402.01 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000001000000000000001001000000000100000011000000000001010100100100000000000101000111000001110000010100011010101000010000000000000000000000000000 +158.932129 13.049079 +176.979218 0.298585 +192.322311 0.224563 +193.002441 1.366279 +206.108109 0.733274 +230.311768 0.194815 +273.078125 2.030591 +291.067322 3.501638 +303.984924 100 +304.585266 0.25139 +309.735962 0.180057 +359.045624 0.804198 +384.086853 44.740193 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +118.987137 0.104124 +136.046783 100 +136.833267 0.07009 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 437.09 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +135.031677 0.507143 +162.899017 12.282191 +180.97226 100 +195.009674 25.751186 +198.216949 0.572845 +241.062531 32.13554 +243.07254 6.082187 +255.156952 2.189974 +297.179993 0.704118 +339.170837 10.502185 +394.30719 1.122407 +419.217285 5.260687 + +# SampleName = D-Gluconic acid +# InChI = InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) +# InChIKey = RGHNJXZEOKUKBD-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 150.04 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000001000000000100000011100000000000010000100100000000001001000011000001110000010000011110101000010000000000000000000000000000 +81.954681 0.17834 +107.043259 4.632407 +108.06604 2.541448 +126.055801 0.1146 +132.952469 100 +149.997726 0.052933 + +# SampleName = Adenosine 3':5'-cyclicmonophosphate +# InChI = InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = IVOMOUWHDPKRLL-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 330.06 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000010000000001000000001000010010001001001010110011100011110011110011001100110100001001110111100111101011110111110101111011111011111000000000000000000000000000 +97.016937 1.427416 +119.095322 0.922301 +135.975861 66.754238 +136.708603 0.161563 +148.097961 0.105488 +162.127258 0.368651 +174.302277 0.061999 +176.157928 0.572913 +177.012024 1.711037 +178.180756 0.244061 +186.144806 0.337321 +187.292007 0.1097 +190.11792 1.612851 +202.144348 0.204641 +204.097458 3.89443 +208.201172 0.2667 +214.081055 4.885703 +216.034271 0.240726 +220.178619 0.05646 +232.100647 9.087514 +250.188965 5.802763 +270.096497 0.259344 +284.123016 0.083846 +302.134033 0.071342 +312.115234 100 +330.135284 0.054906 + +# SampleName = L-Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +# InChIKey = ODKSFYDXXFIFQN-BYPYZUCNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 197.10 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +137.048386 1.76345 +138.148529 1.787787 +162.214584 0.404703 +179.053162 100 +180.041031 8.217442 + +# SampleName = L-Cysteine +# InChI = InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 +# InChIKey = XUJNEKJLAYXESH-REOHCLBHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 122.03 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000001101000101000010000000010000001100000000011001000010000001100000000100101111111010010000000000000000000000000000 +58.910267 0.162191 +75.913521 36.494893 +86.933502 2.300236 +104.980179 100 + +# SampleName = D-Ribose 5-phosphate +# InChI = InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 +# InChIKey = KTVPXOYAKDPRHY-SOOFDHNKSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 459.03 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001000100100100000000001101100111000011110010010101011010101000011000000000000000000000000000 +139.027939 0.451187 +168.994507 0.319312 +193.079132 0.244404 +211.114761 0.401239 +228.975464 100 +230.463959 0.056536 +308.899231 6.562424 +441.330048 0.07389 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 267.07 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +92.056808 0.594153 +108.079834 0.442333 +134.978729 100 +149.072632 0.067961 +176.953278 0.476547 +249.108261 0.067217 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 147.08 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +84.056091 0.533908 +101.127548 2.019112 +129.967636 100 + +# SampleName = Oxidized glutathione +# InChI = InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H +# InChIKey = YPZRWBKMTBYPTK-BJDJZHNGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 307.08 +# NumPeaks = 70 +# MolecularFingerPrint = 000000000000010000000000000000000000000000000000000001000000000000100000000000101101000101110010000100010000011100001100011101011011000101110100011100101111111010010000000000000000000000000000 +98.888832 0.245332 +130.026825 79.201245 +131.073395 2.703763 +142.033752 0.287002 +145.158234 0.403879 +145.916565 0.426577 +147.773514 0.231562 +148.995743 0.203787 +162.020905 1.844328 +163.079468 0.147859 +176.987183 0.973143 +177.95047 0.217178 +178.941315 1.282364 +198.985352 0.674508 +209.014404 0.245515 +210.971008 0.957677 +219.611023 1.06591 +231.030579 4.583121 +232.018372 0.43181 +233.233551 1.612434 +234.016388 0.175537 +235.149231 1.374912 +238.21933 1.195596 +242.721039 25.702796 +244.217712 0.89968 +245.176727 0.328416 +246.648712 2.73266 +252.409973 0.203778 +255.579803 0.480963 +257.218872 1.145781 +260.705261 2.915664 +261.360291 0.480511 +262.152588 0.525034 +265.186676 0.273368 +266.944794 1.778904 +269.495361 21.450445 +270.234344 1.654155 +271.160095 0.13386 +275.612274 38.873061 +276.218079 3.785675 +288.14209 0.480745 +290.029724 1.518415 +290.825195 0.818484 +298.55365 62.897184 +299.191711 12.515068 +303.243561 0.13386 +308.270264 0.273511 +337.338715 0.738045 +339.113312 0.161331 +340.139709 0.841273 +355.165375 100 +356.15567 11.030045 +364.265533 0.533934 +365.652893 0.357804 +381.116364 5.386968 +382.295044 0.684835 +391.351654 0.531777 +409.153442 12.760243 +410.292206 1.488429 +421.973053 0.189462 +466.067078 2.829573 +467.116425 0.837274 +468.357483 0.357307 +475.185608 0.315168 +484.207184 50.007539 +485.330719 6.228442 +520.273254 1.187876 +538.166931 13.284707 +539.314392 3.364248 +551.210144 0.216852 + +# SampleName = S-Adenosyl-L-homocysteine +# InChI = InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +# InChIKey = ZJUKTBDSGOFHSH-WFMPWKQPSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 385.13 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001001000010010000001001010111011110111110011110010011000011100001101111011101011101011110111011101111111111011111000000000000000000000000000 +119.093414 0.671504 +134.00914 43.660132 +136.074097 70.019714 +144.057892 0.054859 +148.109207 0.142876 +160.186203 0.171285 +174.275314 0.052447 +178.256042 0.128334 +186.14444 0.219505 +204.306747 0.074099 +214.239166 0.415567 +222.263474 0.056894 +232.066132 6.309402 +250.043762 100 + +# SampleName = 3,4-Dihydroxy-L-phenylalanine +# InChI = InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 +# InChIKey = WTDRDQBEARUVNC-LURJTMIESA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 198.08 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000001000001100010000000010000001110000000011001100010000000110011010101110111111011111000000000000000000000000000 +135.09761 0.839307 +139.052887 1.05275 +152.123245 45.556771 +162.938568 0.719666 +181.048904 100 + +# SampleName = beta-D-Fructose 1,6-bisphosphate +# InChI = InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1 +# InChIKey = RNBGYGVWRKECFJ-ARQDHWQXSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 620.02 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001010100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +177.173737 0.508052 +214.021164 0.63368 +254.99826 2.773444 +272.994019 25.604118 +291.056946 5.749507 +328.126953 4.309931 +346.021851 2.954382 +353.010681 5.237706 +371.010803 3.93546 +387.285461 1.138481 +389.950439 1.012684 +408.154358 100 +426.177246 13.812354 +466.90387 3.056587 +470.118774 0.589788 +485.098511 18.219367 +488.043945 14.415679 +504.14447 1.82398 +506.085999 45.879416 +522.15448 33.874147 +523.307068 0.506875 +540.130066 3.140441 +561.697571 0.296534 +583.977844 3.680229 +602.010803 69.779862 +602.776062 1.628648 + +# SampleName = NAD+ +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-O +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 540.05 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +158.981247 4.278222 +175.073578 1.327485 +176.926605 0.08996 +193.033844 1.216419 +211.024567 4.042497 +214.072083 0.169636 +243.409683 0.064137 +255.214386 0.436268 +273.085083 33.616424 +276.2323 0.086655 +291.112549 0.633565 +307.272522 0.050413 +328.136047 100 +346.069397 62.049099 +388.278625 0.293641 +400.139404 0.352452 +405.137573 1.058067 +408.021729 62.782748 +408.690186 0.186265 +412.122253 0.197042 +424.044556 0.162412 +426.061157 91.653387 +426.671875 0.170974 +442.080566 5.081317 +460.065796 0.180588 +480.087524 1.379935 +522.179382 3.401461 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 279.04 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +110.890167 5.956685 +243.180939 100 + +# SampleName = Phosphoenolpyruvate +# InChI = InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) +# InChIKey = DTBNBXWJWCWCIK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 391.28 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000100000000100001000000000000000000001001000100000000000001100000001001000100000100000000001101000111000100110000010100010110101000010000000000000000000000000000 +113.114021 0.131094 +120.990067 0.768562 +148.972244 100 +149.699738 0.234633 +166.983307 23.884832 +241.038544 0.075521 +247.025818 0.054078 +250.642914 0.057327 +257.291321 0.060187 +258.918732 0.261113 +259.882355 1.474952 +260.815277 8.769322 +278.992126 31.312618 +279.677917 0.113335 +302.923157 0.858236 +310.944672 0.07874 +320.958893 0.29488 +354.941193 0.063487 +372.909119 2.452663 + +# SampleName = Chlorpyrifos +# InChI = InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 +# InChIKey = SBPBAQFWLVIOKP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.090118000036 +# MSLevel = MS2 +# IonizedPrecursorMass = 349.93465 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000010000000000000000001000000000000000010100000100000001000001100010000110001100110110111001000100101110100010011000011010111001011101111111000000000000000000000000000 +96.95085 0.724055 +114.96142 55.399284 +124.98212 1.990247 +132.97193 0.240496 +142.99266 3.678525 +153.01348 10.551292 +171.02398 40.72316 +172.02731 0.171059 +188.92947 0.109059 +197.92748 100 +197.94416 0.097278 +198.9308 0.597094 +213.90458 0.786055 +225.95878 1.048534 +241.9359 0.143679 +275.86044 1.086774 +293.87101 36.220143 +294.87464 0.233914 +303.89174 1.71467 +305.92517 0.127027 +321.88522 0.218908 +321.90224 70.010445 +321.91889 0.227728 +321.92797 0.097739 +322.90593 0.682722 +349.18336 0.239443 +349.79067 0.24122 +349.93349 62.408687 +350.93711 0.826993 +366.80088 0.754002 +367.80119 5.769999 +368.79739 0.451835 + +# SampleName = Adenosine 5'-triphosphate +# InChI = InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = ZKHQWZAMYRWXGA-KQYNXXCUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 252.500000 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011110011001100110100001001110111100111101111110111010101111011111011111000000000000000000000000000 +78.893929 5.906573 +183.011719 0.01558 +193.957916 0.012241 +229.499329 0.006204 +230.513611 0.005947 +243.493286 0.006568 +273.173828 0.007087 +290.903168 0.010956 +328.091949 0.287792 +408.010193 0.087334 +426.021942 100 + +# SampleName = Alanylalanine +# InChI = InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1 +# InChIKey = DEFJQIDDEAULHB-IMJSIDKUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03175600002691681 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.0921 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000000010010000000000000010100001010011001000010000000100100010110100101111110010000000000000000000000000000 +81.0298 1.832056 +90.0547 100 +113.0233 4.896332 +115.0863 13.006321 +174.0518 2.56009 + +# SampleName = (R)-2-hydroxystearic acid +# InChI = InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1 +# InChIKey = KIHBGTRZFAVZRV-QGZVFWFLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.030987999991793913 +# MSLevel = MS2 +# IonizedPrecursorMass = 299.2592 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010001000101110100001001011011000000100000011000010110101100010000000000000000000000000000 +253.2538 4.683932 +281.2488 0.128132 +297.243 0.100683 +299.2592 100 + +# SampleName = trans-Zeatin riboside +# InChI = InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H +# InChIKey = GOSWTRUMMSCNCW-SDBHATRESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.04477200002384052 +# MSLevel = MS2 +# IonizedPrecursorMass = 352.1615 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000010011001000010010000001001110110110100011110011111110001000110100111001110011101011101011110111010101111011111111111000000000000000000000000000 +82.0149 0.628563 +87.1241 1.093201 +119.0361 0.833031 +136.0619 100 +137.0652 1.256658 +148.0618 9.507454 +182.0213 0.540196 +182.0534 1.47365 +185.0821 3.36426 +202.1089 14.275508 +220.1195 73.520261 +221.1232 2.513823 + +# SampleName = P-HYDROXYBENZOIC ACID +# InChI = InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +# InChIKey = FJKROLUGYXJWQN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.018051999973067723 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.0244 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000001001100010000000100011010001010100101001111000000000000000000000000000 +93.0345 75.173917 +137.0243 100 + +# SampleName = META-AMINOBENZOIC ACID +# InChI = InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10) +# InChIKey = XFDUHJPVQKIXHO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.04553600001599989 +# MSLevel = MS2 +# IonizedPrecursorMass = 138.055 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000011001000010101000100001000101100101111011111000000000000000000000000000 +77.0387 1.418358 +92.0495 1.619086 +93.0573 1.879363 +94.0651 13.932336 +95.0491 1.137412 +105.0447 1.713783 +110.0603 0.421522 +120.0444 4.167875 +121.0284 3.00614 +138.055 100 + +# SampleName = GUANINE +# InChI = InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +# InChIKey = UYTPUPDQBNUYGX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.03377999999543135 +# MSLevel = MS2 +# IonizedPrecursorMass = 150.0421 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010000000010011110010001100010000001011110001100010101010100111000101100001110011111000000000000000000000000000 +82.041 0.291041 +107.0364 2.889767 +108.0204 4.934837 +126.0308 0.502892 +133.0156 34.528632 +150.042 100 + +# SampleName = Emodin +# InChI = InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 +# InChIKey = RHMXXJGYXNZAPX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04741999998714164 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.0455 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000010001000000110000000000011100010000100110011110001010100101101111000000000000000000000000000 +268.0256 0.382691 +269.0456 100 + +# SampleName = Apigenin +# InChI = InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +# InChIKey = KZNIFHPLKGYRTM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 5.80000005356851E-4 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.0601 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000000000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +119.0491 1.110055 +121.0282 0.316214 +145.0283 0.303934 +153.0182 3.413743 +154.0216 0.238786 +163.0388 0.251937 +171.0286 0.117816 +187.0392 0.131982 +203.0703 0.111112 +225.0547 0.178079 +229.0489 0.26208 +243.0644 0.193038 +247.0612 0.135632 +271.0601 100 + +# SampleName = ALLANTOIN +# InChI = InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) +# InChIKey = POJWUDADGALRAB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.033948000009331736 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.0513 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000100000000011000000000000000000000011110010000010010011100000000100010100001011110001100010100010100110010101100001111010011000000000000000000000000000 +99.0189 100 +100.0266 11.187469 + +# SampleName = MCPA +# InChI = InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) +# InChIKey = WHKUVVPPKQRRBV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.04582800002594922 +# MSLevel = MS2 +# IonizedPrecursorMass = 199.0167 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000001000000000000000110011100110000000001001100001010001100011010001011110101101111000000000000000000000000000 +126.9955 1.404211 +141.9825 0.190064 +169.9777 2.104162 +170.9853 12.905579 +199.0165 100 + +# SampleName = 2-aminoadipic acid +# InChI = InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) +# InChIKey = OYIFNHCXNCRBQI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.016168000001925975 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.0761 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +82.9975 0.124887 +98.0602 100 +99.0443 1.156177 +116.0709 29.526148 +144.066 16.746995 +162.0766 2.713837 + +# SampleName = 6,7-DIHYDROXYCOUMARIN +# InChI = InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H +# InChIKey = ILEDWLMCKZNDJK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.032672000031652715 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.0193 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001001000000000000001000100000000000010000000011010001000000010000000001001100010000010110011110001010100101001111000000000000000000000000000 +89.0398 0.242411 +105.0347 0.739942 +133.0297 3.183532 +149.0247 0.374582 +177.0194 100 + +# SampleName = 4-Methyl-2-oxopentanoate +# InChI = InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) +# InChIKey = BKAJNAXTPSGJCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01817999998365849 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.0557 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000001000000000000000000000100100000001001000001000100100000010010010110101100010000000000000000000000000000 +85.0295 4.880501 +101.0244 2.30111 +101.0607 1.289751 +128.0354 0.81191 +129.0197 13.334002 +129.0555 100 + +# SampleName = 3-Phenyllactate +# InChI = InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) +# InChIKey = VOXXWSYKYCBWHO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 44.28182000000902 +# MSLevel = MS2 +# IonizedPrecursorMass = 165.1 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001000000000000010000000100000000001001000011000000100001010001010110101001111000000000000000000000000000 +73.2 0.9 +103.2 0.3 +119.2 1.3 +147.1 100 +148.1 4.7 +165.2 0.5 + +# SampleName = VALERIC ACID +# InChI = InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) +# InChIKey = NQPDZGIKBAWPEJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 139.1964400000063 +# MSLevel = MS2 +# IonizedPrecursorMass = 101.2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000101110100001001000001000000100000001000000110101100010000000000000000000000000000 +57.1 35.2 +73.2 0.8 +75.1 0.2 +82.2 0.5 +83.2 0.5 +101.1 100 +102.1 7.2 + +# SampleName = Stearidonic acid (18:4(n-3)) +# InChI = InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12- +# InChIKey = JIWBIWFOSCKQMA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 98.34586400000944 +# MSLevel = MS2 +# IonizedPrecursorMass = 275.3 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011001000000100000001000000110101100010000000000000000000000000000 +93.1 0.6 +97.2 0.3 +107.2 0.3 +111.3 0.4 +121.3 0.3 +141.4 0.4 +151.3 0.1 +161.3 0.5 +163.2 0.4 +173 0.2 +174.3 0.3 +175.3 0.1 +177.2 15.9 +183.2 0.3 +189.3 0.3 +191.3 0.4 +197.4 0.2 +201.3 0.3 +203.3 0.5 +205.2 0.3 +215.5 0.2 +219.2 0.2 +222.8 0.4 +231.3 100 +232.3 0.1 +239.3 1.3 +247.3 0.5 +255.4 0.4 +257.3 7.8 +258.3 0.2 +259.3 0.1 + +# SampleName = Choline +# InChI = InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 +# InChIKey = OEYIOHPDSNJKLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000100110000001010000100010000101100110100010001000001000001101000001110001011110110010000000000000000000000000000 +56.2 0.1 +57.1 0.2 +58.2 1.3 +59.2 0.5 +60.2 34.5 +61.2 1 +70.1 0.3 +71.1 0.2 +72 0.5 +73.2 0.4 +74.1 0.4 +75.2 0.4 +76.2 0.2 +85.2 0.6 +86.2 0.5 +89.1 0.2 +103.1 0.5 +104.1 100 +105.2 8.2 + +# SampleName = DL-beta-Hydroxybutyric acid +# InChI = InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) +# InChIKey = WHBMMWSBFZVSSR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 45.37988399999904 +# MSLevel = MS2 +# IonizedPrecursorMass = 105.1 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010000000000000010000000100100000001001000011000000100000010000010110101100010000000000000000000000000000 +55.3 0.1 +58.2 1.1 +63.2 0.2 +69.2 0.2 +73.1 15.2 +73.8 0.1 +76.2 0.2 +77.2 0.3 +86.1 0.5 +87.1 100 +88 0.2 +89.1 8.1 +91.1 0.2 +105.2 0.2 +107.1 0.3 + +# SampleName = DL-2-HYDROXYBUTANOIC ACID +# InChI = InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) +# InChIKey = AFENDNXGAFYKQO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 59.93188400000804 +# MSLevel = MS2 +# IonizedPrecursorMass = 103.1 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001000000000000010000000101000000001001000011000000100000010000010110101100010000000000000000000000000000 +57.1 21.9 +59.2 0.3 +71.2 0.3 +75.1 1.5 +85.2 0.8 +102.3 1.3 +103.1 100 +104.1 0.2 + +# SampleName = OLEIC ACID +# InChI = InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ +# InChIKey = ZQPPMHVWECSIRJ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 51.39567200001238 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.3 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +263.3 53.3 +264.3 8.5 +281.3 100 +282.3 27 + +# SampleName = HYDROCINNAMIC ACID +# InChI = InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) +# InChIKey = XMIIGOLPHOKFCH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 39.19643999998357 +# MSLevel = MS2 +# IonizedPrecursorMass = 149.1 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000100000100001001000001000000100001001001000110101001111000000000000000000000000000 +105.2 100 +106.2 8.4 +116.1 0.3 +117.1 0.3 +130.1 1.2 +131.1 1.4 +132.1 0.2 +134.1 0.1 +135 0.1 +148.1 0.5 +149.1 37.4 +150.1 4.7 + +# SampleName = HWESASXX +# InChI = InChI=1S/C43H63N11O13/c1-21(2)12-30(39(62)52-32(43(66)67)13-22(3)4)51-42(65)34(19-56)53-36(59)23(5)48-41(64)33(18-55)54-38(61)29(10-11-35(57)58)49-40(63)31(14-24-16-46-28-9-7-6-8-26(24)28)50-37(60)27(44)15-25-17-45-20-47-25/h6-9,16-17,20-23,27,29-34,46,55-56H,10-15,18-19,44H2,1-5H3,(H,45,47)(H,48,64)(H,49,63)(H,50,60)(H,51,65)(H,52,62)(H,53,59)(H,54,61)(H,57,58)(H,66,67) +# InChIKey = KUZSCKDYVGVVKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 471.8 +# NumPeaks = 143 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000011000000011011110111000011110011100010011000111100101111111011000011000111111101011111101111111111111000000000000000000000000000 +173.2 0.5 +201.1 1.1 +245.2 4.6 +246.2 0.3 +295 0.1 +296.2 0.1 +297.5 0.2 +308.2 0.1 +313.2 0.2 +314.2 0.2 +316.1 0.2 +317.4 0.1 +324.1 0.4 +325.3 0.2 +331.3 0.3 +332.1 2.9 +333.1 0.2 +339.1 0.2 +340.6 2 +341.3 0.5 +344 0.1 +349.5 0.8 +357 0.2 +359.2 0.2 +361.3 0.1 +365.3 0.1 +366.4 0.1 +374.6 0.7 +375.3 0.2 +379.5 0.5 +380.4 0.1 +383.2 2.6 +383.8 0.7 +384.4 0.2 +385.2 0.1 +388.1 2.4 +389 0.6 +389.7 0.3 +391.5 0.2 +392.1 4 +392.9 0.6 +393.7 0.2 +396 0.2 +397.1 59.2 +397.7 8.9 +398.5 1.9 +399.4 1.1 +400.2 0.7 +401.1 0.5 +402.1 0.2 +402.6 0.1 +403.2 0.8 +404.3 0.1 +404.8 0.1 +406.1 41.9 +406.8 4.1 +407.4 1 +408.2 0.7 +408.8 0.3 +409.4 0.3 +410.2 0.2 +411 0.2 +412.1 0.2 +412.7 0.2 +413.6 0.1 +414.4 0.3 +417.2 0.2 +421.8 0.1 +424.2 0.1 +424.8 0.3 +425.3 0.2 +426 0.2 +427.2 0.2 +428 0.2 +431.2 0.2 +431.9 0.1 +435.2 0.3 +436.2 0.2 +437.1 0.1 +438.7 0.3 +439.1 0.5 +439.9 0.8 +440.6 0.4 +442.8 0.3 +443.7 0.1 +444.7 0.7 +445.5 0.4 +448.7 1.8 +449.4 0.3 +450.2 0.2 +451.2 0.2 +452.1 0.4 +453 3.9 +453.6 12.2 +454.3 2.8 +455.1 0.3 +455.9 0.2 +456.9 1 +462.7 15.9 +463.3 1.3 +464.2 0.1 +490.2 1.1 +491.2 0.2 +505.3 0.2 +515.1 0.4 +522.2 0.2 +540.2 1.1 +541.3 0.3 +545.6 0.2 +576.8 0.1 +591.6 0.2 +593.2 0.9 +594.2 0.3 +601.1 0.1 +609.3 0.1 +611.2 7.6 +612.2 1.2 +619.3 0.2 +645.2 0.1 +654.2 0.2 +661.4 0.1 +662.2 0.4 +663.2 0.1 +667.2 0.1 +680.2 16.7 +681.3 3 +698.2 22.9 +699.3 3.8 +704.2 0.2 +705.3 0.3 +706.2 0.2 +722.2 0.2 +766.4 0.3 +775.2 0.3 +776.1 0.1 +783.2 0.1 +787.1 0.2 +793.2 9.5 +794.3 2 +811.2 100 +812.2 18.7 +812.9 0.2 +836.5 0.1 + +# SampleName = ADpSGEGDFXAEGGGVR +# InChI = InChI=1S/C63H98N19O29P/c1-29(2)19-37(57(101)73-32(6)53(97)76-35(15-17-48(90)91)55(99)70-24-43(84)68-23-42(83)69-25-46(87)82-51(30(3)4)61(105)77-36(62(106)107)13-10-18-67-63(65)66)79-58(102)38(20-33-11-8-7-9-12-33)80-59(103)39(21-49(92)93)75-45(86)27-71-54(98)34(14-16-47(88)89)74-44(85)26-72-56(100)41(28-111-112(108,109)110)81-60(104)40(22-50(94)95)78-52(96)31(5)64/h7-9,11-12,29-32,34-41,51H,10,13-28,64H2,1-6H3,(H,68,84)(H,69,83)(H,70,99)(H,71,98)(H,72,100)(H,73,101)(H,74,85)(H,75,86)(H,76,97)(H,77,105)(H,78,96)(H,79,102)(H,80,103)(H,81,104)(H,82,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)(H4,65,66,67)(H2,108,109,110) +# InChIKey = DROFZMGQYLJNLQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 809.0 +# NumPeaks = 819 +# MolecularFingerPrint = 000000000000000000000000100010000000000000100001000001000000000001001000010011100101000011110010100101010100111100101110011101011111000101111101011111101111111111111000000000000000000000000000 +233.4 0.2 +238.2 0.3 +239 0.2 +242 0.1 +243.2 0.3 +250.1 0.1 +251.2 0.2 +255.1 0.4 +256.1 1.9 +257.2 0.3 +259.1 0.1 +260.3 0.1 +265.9 0.1 +267.1 0.2 +268.2 0.2 +270.3 0.2 +271.2 0.2 +272 0.1 +273 0.1 +274.2 0.9 +275.3 0.1 +279 0.1 +280.3 0.2 +281 0.2 +282.2 0.1 +283 0.1 +284.1 0.2 +285.2 0.1 +286.2 0.1 +288.4 0.3 +293.4 0.1 +295.2 0.4 +296.2 0.3 +297.2 0.2 +302.1 0.1 +304.4 0.1 +305.3 0.3 +308.2 0.3 +309.4 0.2 +313.1 1.1 +314.2 0.4 +316.2 0.2 +325.2 0.3 +326.2 0.2 +326.9 0.2 +327.9 0.2 +331.2 2.5 +332.2 0.3 +333.3 0.2 +334.7 0.3 +336.1 0.2 +337.3 0.1 +339.1 0.1 +340.2 0.2 +341.1 0.2 +342.3 0.2 +343 0.1 +347.3 0.1 +351.3 0.2 +352.5 0.1 +353.1 0.4 +353.6 0.4 +354.1 2.4 +355.2 0.4 +356.2 0.1 +359.1 0.2 +365.1 0.2 +367.2 0.1 +367.7 0.2 +368.4 0.1 +370.4 0.2 +371.2 0.4 +372.3 0.2 +374 0.1 +375.9 0.2 +378.2 0.2 +379.3 0.2 +380.2 0.2 +381.2 0.1 +382.1 0.2 +383.3 0.2 +385.4 0.1 +386.2 0.2 +388.3 4.3 +389.3 0.8 +390.3 0.1 +392.3 0.2 +393.2 0.4 +396.2 0.8 +397.2 0.3 +399.2 0.2 +399.6 0.2 +400.1 0.2 +402.2 0.1 +403 0.1 +405.4 0.1 +406.2 0.3 +406.9 0.1 +407.4 0.2 +408.2 0.1 +410.3 0.7 +411.2 0.5 +412.2 0.2 +413.4 0.1 +414.2 0.7 +415.2 0.2 +416.3 0.2 +417.1 0.1 +424.1 2.8 +425.2 0.7 +426.2 0.2 +427.4 0.7 +428.3 1.7 +429.2 0.4 +430.2 0.2 +430.9 0.2 +434 0.1 +436.3 0.1 +438 0.2 +442.1 10.5 +443.2 1.9 +445.2 39.8 +446.3 7.1 +447.3 0.9 +448.2 0.1 +450 0.1 +452.4 0.2 +453.2 0.2 +453.7 0.2 +456.3 0.2 +461 0.2 +463.3 0.2 +464 0.1 +466.4 0.1 +467.9 0.3 +469.1 0.2 +470.2 0.2 +471.2 0.2 +473 0.1 +479 0.1 +480.2 0.1 +481.2 1 +482.2 0.2 +483 0.2 +484.1 0.1 +485.5 0.2 +486.2 0.2 +489.2 0.2 +490.1 0.1 +491.3 0.2 +494 0.3 +495.2 0.1 +497.2 0.2 +499.2 3.2 +500.2 0.6 +501.2 0.2 +504.2 0.2 +506.1 0.3 +507.2 0.2 +508.2 0.1 +509.4 0.1 +512.1 1 +513.1 0.3 +513.9 0.3 +515.9 0.4 +516.5 0.1 +518.1 0.1 +521.3 0.2 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0.1 +634.9 0.2 +636 0.1 +636.9 0.2 +638.4 0.2 +639.3 0.2 +641.1 0.3 +642.1 0.3 +643.1 0.2 +645.3 63.4 +646.3 18.7 +647.4 2.6 +648.1 0.1 +649.2 0.4 +649.7 0.1 +650.6 0.2 +653.1 0.3 +654.1 0.1 +655.1 0.3 +655.8 0.4 +656.4 0.2 +657.9 1.8 +658.8 0.7 +659.5 0.2 +660.2 0.1 +663.1 0.2 +663.8 0.1 +665.5 0.2 +667 16.9 +667.8 3.6 +668.7 0.1 +670.2 0.7 +671.3 0.3 +672.2 0.4 +673.1 0.3 +674.2 0.3 +675.1 0.2 +676 0.7 +676.6 0.3 +677.1 0.3 +677.9 0.1 +681.2 0.2 +681.7 0.4 +682.3 0.2 +683.4 0.1 +684.2 0.3 +685 0.2 +685.6 0.1 +686.5 0.4 +687.2 0.1 +688.2 2.2 +689.2 1 +690.1 0.6 +691.1 0.3 +692 0.3 +693 0.2 +694 1.8 +695.1 0.5 +696 0.2 +696.5 0.2 +697.1 0.2 +698.1 0.2 +698.6 0.1 +699.2 0.2 +700.2 0.2 +702.3 0.3 +703.3 0.2 +704.2 0.1 +705.5 0.2 +706.9 1.4 +707.6 0.6 +708.5 0.2 +709.2 0.4 +709.9 0.2 +710.5 0.3 +712.1 12.3 +713.1 3.1 +714.1 0.4 +715.8 3.9 +716.4 2.1 +716.9 0.5 +717.8 0.3 +719.2 0.2 +720.4 0.2 +720.9 0.3 +721.5 0.5 +722.4 0.3 +723.1 0.1 +724.6 0.8 +725.4 0.4 +726.2 0.2 +727.1 0.1 +727.9 0.4 +728.6 0.3 +729.4 0.2 +730.1 0.2 +730.8 0.2 +731.6 0.2 +732.2 0.2 +732.7 0.2 +733.3 0.2 +734.3 0.3 +735 0.1 +735.9 0.3 +737 0.4 +737.5 0.2 +738 0.3 +738.6 0.2 +739.2 0.5 +740.4 0.9 +741.5 1.7 +742.3 1.9 +743.2 2.9 +744.2 1.3 +745.1 0.5 +745.7 0.6 +746.2 0.5 +747.4 0.3 +747.9 0.2 +748.6 0.1 +749.3 0.2 +750.9 17.9 +751.7 7 +753 0.2 +753.9 0.3 +754.8 0.2 +755.3 0.2 +756.3 0.3 +758.4 27 +759.8 100 +760.3 54.1 +761 33.8 +762.2 6.6 +762.8 1.2 +763.2 1.4 +764.2 0.4 +765.1 0.3 +766 0.2 +766.9 0.6 +767.5 0.2 +768.2 0.6 +769.1 0.4 +770.1 0.3 +771.2 0.3 +771.8 0.2 +772.2 0.2 +773.3 0.9 +774.2 0.4 +775.4 0.3 +776.5 0.2 +777.1 0.3 +777.8 0.4 +778.3 0.5 +779 0.3 +779.7 0.4 +780.3 0.5 +780.8 0.3 +781.3 0.3 +781.8 0.3 +782.4 0.3 +783.2 0.3 +784.2 0.5 +785 0.4 +785.7 0.5 +786.3 0.4 +787.2 0.6 +788.2 0.5 +789 0.5 +789.6 0.6 +790.8 3.3 +791.7 1.3 +792.5 0.4 +793.3 0.5 +793.9 0.2 +794.8 0.8 +795.7 0.5 +796.3 0.4 +797.4 0.2 +797.9 0.6 +798.5 0.4 +799.1 0.4 +799.9 0.1 +800.5 0.2 +813.2 0.2 +814.3 0.2 +817.2 0.2 +819.2 0.2 +820.2 0.2 +822.1 0.3 +823 0.3 +824.3 0.2 +825.2 0.1 +826.3 0.1 +827.5 0.1 +828.2 0.2 +829.2 0.4 +830.4 0.4 +830.9 0.4 +831.4 0.4 +832.3 0.4 +832.7 0.2 +833.3 0.1 +837.3 0.1 +838.2 0.5 +839.1 0.4 +840.3 0.4 +841.1 1.9 +842.1 0.8 +843.1 0.2 +844.1 0.1 +845.7 0.2 +846.3 0.3 +847.4 0.2 +849.9 0.2 +851.2 0.2 +853.5 0.1 +854 0.2 +855.4 1 +856.2 5.7 +857.2 2.6 +858.3 0.9 +859.2 1.9 +860.2 0.8 +861.1 0.4 +863.2 0.2 +864.7 0.3 +865.5 0.2 +866.1 0.2 +867.1 0.2 +870.3 0.4 +871.4 0.3 +872.3 0.1 +874.2 30.3 +875.2 12.3 +876.2 2.7 +879.3 0.1 +879.8 0.1 +881.2 0.2 +883.2 0.2 +884.2 0.2 +884.8 0.2 +885.3 0.2 +886.2 0.1 +887.5 0.8 +888.3 1.5 +888.8 0.3 +889.4 0.6 +890.2 0.2 +891.2 0.1 +891.8 0.2 +892.2 0.1 +893.2 0.2 +894.4 0.1 +895.8 0.1 +896.3 0.2 +897.1 0.1 +898.2 0.1 +899.2 0.3 +900.3 0.3 +900.7 0.3 +901.2 0.3 +902.3 0.2 +905.4 24.1 +906.4 11.9 +907.4 2.5 +908.1 0.3 +909.2 0.6 +909.7 0.2 +910.3 0.3 +911 0.2 +911.9 0.3 +913.4 0.2 +914.2 0.3 +915.8 0.2 +917.5 0.2 +918.3 0.2 +918.9 0.2 +920.3 0.2 +925.9 0.1 +926.7 0.6 +927.2 3.4 +928.2 1.6 +929.2 0.5 +930.2 0.2 +931 0.3 +934.9 0.2 +936.1 0.6 +937.2 0.3 +938.4 0.2 +940.1 0.2 +941.1 0.3 +944.2 1.5 +945.2 18.1 +946.2 8.6 +947.3 1.9 +948.1 0.7 +949.2 0.1 +950.5 0.6 +951.4 0.1 +952 0.2 +952.9 0.3 +954.1 3.9 +955.2 1.4 +956.2 0.3 +957 0.1 +957.8 0.3 +959.2 0.2 +960.4 0.3 +963 0.1 +963.6 0.1 +964.1 0.2 +965.2 0.2 +966.2 0.3 +968.1 0.3 +969.2 0.1 +970.1 0.2 +972.1 8.3 +973.1 3.4 +974.1 0.7 +977 0.1 +979 0.1 +980 0.3 +982.4 0.1 +983.8 0.2 +984.6 0.2 +985.4 0.4 +986.1 0.4 +986.6 0.2 +987.3 0.2 +989.4 0.2 +989.9 0.1 +993.1 0.2 +997.3 0.2 +998.3 0.3 +999.2 0.3 +1000 0.4 +1000.6 0.1 +1002.4 0.7 +1003.4 0.4 +1004.3 0.2 +1005.2 0.2 +1005.9 0.1 +1007.2 0.4 +1008.2 0.3 +1009.2 0.2 +1010.2 0.1 +1010.7 0.2 +1011.2 0.1 +1011.7 0.2 +1014.1 0.1 +1014.6 0.2 +1015.1 0.3 +1016.2 0.2 +1017.3 0.2 +1020.4 5.9 +1021.4 3.2 +1022.5 0.9 +1023.2 0.2 +1024.2 0.2 +1025.2 2.4 +1026.2 1.2 +1027.2 0.3 +1028.2 0.2 +1029.3 0.1 +1031.8 0.1 +1034.8 0.2 +1036.9 0.3 +1038.2 0.4 +1039.2 0.3 +1040.2 0.2 +1040.7 0.6 +1041.2 0.2 +1042.6 0.5 +1043.2 5.2 +1044.2 2.2 +1045.2 0.5 +1046.2 0.2 +1046.7 0.2 +1047.3 0.2 +1047.8 0.2 +1048.7 0.1 +1052.8 0.3 +1054.6 0.1 +1056.2 3.3 +1057.3 1.8 +1058.2 0.5 +1059.4 1.4 +1060.5 0.7 +1061.5 0.3 +1065.1 0.1 +1070.7 0.2 +1071.2 0.1 +1072.3 0.2 +1074.2 16.7 +1075.3 8.2 +1076.3 2.7 +1076.9 10 +1077.4 28.5 +1078.4 16.1 +1079.4 4.3 +1081.9 0.3 +1083.3 0.3 +1084.5 0.1 +1085.1 0.1 +1086.1 0.1 +1087.3 0.2 +1091 0.2 +1093.5 0.1 +1095 0.2 +1095.6 0.2 +1097.3 0.3 +1098.9 0.2 +1099.4 0.3 +1100.7 0.5 +1102.2 0.2 +1103.1 0.2 +1109.1 0.2 +1112.3 0.2 +1113.2 0.6 +1114.3 0.3 +1115.3 0.3 +1118.3 0.2 +1120.5 0.1 +1123.3 0.2 +1125.7 0.1 +1126.6 0.2 +1128 0.2 +1129.5 0.1 +1131.2 1.6 +1132.3 0.8 +1133.3 0.3 +1136.2 0.3 +1137.3 0.2 +1140.4 0.1 +1141.1 0.2 +1141.9 0.2 +1143.5 0.3 +1144.2 0.3 +1145.5 0.3 +1146.1 0.1 +1151.8 0.3 +1152.4 0.2 +1154.2 3 +1155.2 1.4 +1156.3 0.2 +1158.3 0.4 +1159.3 0.2 +1160.5 0.1 +1161.7 0.1 +1163.1 0.1 +1165.1 0.1 +1166.6 0.2 +1167.3 0.1 +1169.6 0.1 +1170.4 0.3 +1171.5 1.2 +1172.1 9 +1173.2 4.2 +1174.2 1 +1174.7 0.2 +1178.3 0.1 +1182.4 0.2 +1188.3 1.7 +1189.4 1.1 +1190.5 0.3 +1192.1 0.4 +1193.3 0.2 +1200.4 0.1 +1201 0.2 +1202.5 0.2 +1205.8 0.1 +1206.4 2 +1207.5 1.3 +1208.6 0.4 +1211.1 0.4 +1212.2 0.3 +1213.1 0.2 +1227.3 0.3 +1228.4 0.4 +1229.2 1.8 +1230.2 0.8 +1231.2 0.2 +1232.6 0.1 +1235.9 0.1 +1240.6 0.1 +1243.3 0.2 +1245.4 1.1 +1246.4 0.8 +1247.5 0.3 +1250.6 0.2 +1255.7 0.4 +1256.2 0.2 +1257.1 0.1 +1259 0.6 +1263.4 5.2 +1264.5 3.3 +1265.5 1 +1268.2 0.6 +1269.4 0.2 +1270.3 0.2 +1270.8 0.2 +1274.5 0.1 +1277.8 0.1 +1282.8 0.1 +1286.2 1 +1287.2 0.6 +1288.2 0.3 +1295.8 0.2 +1305.5 0.1 +1308.1 0.1 +1308.9 0.1 +1309.4 0.2 +1309.9 0.2 +1310.4 0.2 +1311.5 0.1 +1317.5 0.2 +1324.9 0.1 +1325.7 0.6 +1326.5 0.6 +1327.4 0.4 +1328.3 0.2 +1329 0.1 +1332.5 0.2 +1333.5 0.2 +1334.5 0.1 +1343.3 0.8 +1344.3 3.6 +1345.3 2.1 +1346.4 0.6 +1353.4 0.2 +1364.1 0.1 +1368 0.1 +1368.6 0.2 +1370.5 0.1 +1381.1 0.3 +1388.6 0.2 +1389.3 0.3 +1397.5 0.1 +1406.3 0.3 +1407.2 0.2 +1408.4 0.2 +1414.1 0.2 +1414.8 0.1 +1416.2 0.1 +1418.3 0.1 +1424.2 1.5 +1425.3 0.6 +1426.3 0.3 +1429.5 0.1 +1430.4 0.1 +1431.3 0.3 +1434.8 0.1 +1442.2 3.8 +1443.3 2.1 +1444.3 0.7 +1475.7 0.1 +1477.4 0.2 +1555.4 0.2 +1557.7 0.1 + +# SampleName = Glycine, 5-oxo-L-prolyl- +# InChI = InChI=1S/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1 +# InChIKey = HLPLTUJPJMFPMP-BYPYZUCNSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 43.219200000010005 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.1 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001100010000001110011000100010000011100001110101001110011000011110110011001001111111010011000000000000000000000000000 +82.2 0.2 +84.2 0.2 +85.2 0.2 +110.2 0.2 +112.2 1 +113.2 2.7 +123.3 0.1 +128.2 0.2 +141.1 100 +142.1 2.4 +167.1 0.8 +185.1 0.9 + +# SampleName = Eicosenoic acid +# InChI = InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+ +# InChIKey = BITHHVVYSMSWAG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 120.09554399998024 +# MSLevel = MS2 +# IonizedPrecursorMass = 309.4 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +95.1 2.8 +97.1 5.1 +97.5 0.3 +111 0.2 +125.2 1.7 +148.8 3.1 +152.2 2.3 +155.3 0.3 +169.4 5.2 +170.4 0.2 +183.2 3.3 +183.6 0.4 +188.9 0.2 +193.2 0.3 +196.3 0.3 +197.1 5 +235.4 0.5 +241.3 1.6 +248.3 0.7 +253.6 0.3 +263.4 2.3 +264.7 0.3 +266.4 0.4 +273.2 2.3 +273.6 5 +274.2 5 +280.9 1 +281.6 0.7 +289.3 4.5 +290.1 7 +290.5 10 +291.3 50 +292.4 5 +309.4 100 +310.5 15 + +# SampleName = L-(-)-Threonine +# InChI = InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +# InChIKey = AYFVYJQAPQTCCC-GBXIJSLDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 34.480852000001505 +# MSLevel = MS2 +# IonizedPrecursorMass = 120.1 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000010000010000000000000000100000000011001000010000000100000010100110101111110010000000000000000000000000000 +56.2 0.9 +63.2 0.2 +74.1 91.4 +75.1 0.7 +76.2 0.2 +83.3 0.2 +84.1 0.2 +91.1 0.2 +93.1 0.3 +101.2 0.4 +102.1 100 +103 0.9 +120.2 0.2 + +# SampleName = DECANOIC ACID +# InChI = InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) +# InChIKey = GHVNFZFCNZKVNT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 60.946119999982784 +# MSLevel = MS2 +# IonizedPrecursorMass = 171.2 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +112.4 0.5 +126.2 0.1 +127.2 0.2 +138.2 0.2 +153.2 1.5 +154.2 0.1 +156.2 0.1 +171.2 100 +172.2 33.3 + +# SampleName = gamma-Glutamylmethionine +# InChI = InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1 +# InChIKey = RQNSKRXMANOPQY-BQBZGAKWSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.9186759999693095 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.1 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001001001010101111010000000010000011100111110011001010011000101110100011100101111111110010000000000000000000000000000 +87.2 0.1 +91.2 0.2 +102.2 0.6 +104.1 7.3 +105.1 0.3 +117.2 0.1 +127.1 0.1 +130.1 0.3 +133.1 23.6 +134.1 0.1 +148.4 0.4 +149.1 20.7 +150.1 100 +151.1 0.2 +155.1 0.2 +161.2 0.1 +163.1 0.1 +167 1 +188 1.4 +189.1 0.1 +191.1 0.2 +201 0.2 +202 0.1 +203 0.5 +204.3 3.5 +204.9 46.2 +205.8 0.4 +207.2 0.1 +215.1 0.1 +216.1 2.2 +217.1 0.1 +218.2 0.2 +219 0.6 +221.3 0.1 +222.5 0.3 +223.2 0.9 +229.3 0.1 +231.4 0.1 +232.1 0.9 +233.1 2.4 +234.1 0.5 +235 0.4 +236.1 0.5 +241.7 0.1 +242.4 0.1 +243.1 0.6 +244.1 0.1 +244.9 0.2 +246 0.9 +247 1.2 +248 0.3 +249.2 0.1 +249.9 0.1 +251 0.5 +252 0.6 +259.4 0.2 +260 2 +261 7.5 +262.1 9.9 +263.1 0.2 +263.8 0.1 +264.9 0.2 +279 0.2 + +# SampleName = Linoleic acid +# InChI = InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H +# InChIKey = OYHQOLUKZRVURQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 67.0457360000114 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.3 +# NumPeaks = 56 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +81.1 0.1 +83.2 1.6 +95.2 0.5 +97.2 1 +107.2 0.2 +109.2 0.5 +111.3 0.7 +113.3 1.1 +114.3 0.1 +119.1 0.2 +121.2 0.1 +127.2 0.2 +131.3 0.2 +135.2 0.2 +138.9 0.2 +140.2 0.2 +149.2 0.7 +163.2 1.3 +164.2 1.4 +165.5 0.2 +166.4 0.2 +177.1 0.1 +179.1 0.2 +180.2 1 +181.3 0.2 +182.4 0.2 +191.3 0.1 +192.9 1.2 +195.1 0.5 +195.7 0.1 +205.2 0.9 +206.4 0.3 +207.2 0.2 +210.3 0.1 +211.2 0.8 +215.5 0.2 +219.3 0.3 +220.3 0.2 +221.2 0.2 +224.1 0.8 +233.3 1.3 +234.3 1.2 +235.1 0.2 +237 0.6 +237.6 0.4 +243.3 2.3 +244.2 0.4 +248.2 0.1 +249.3 0.2 +259.3 6.9 +260.4 4.9 +261.3 100 +262.3 17.7 +279.3 3.4 +280.3 0.4 +337.8 0.4 + +# SampleName = Dihomolinoleic acid (20:2(n-6)) +# InChI = InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9- +# InChIKey = XSXIVVZCUAHUJO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 35.74560800001336 +# MSLevel = MS2 +# IonizedPrecursorMass = 307.3 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +289.2 100 +290.3 20 +307.4 10 +308.4 5 + +# SampleName = Isobar: glucose,fructose,mannose,galactose +# InChI = InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 +# InChIKey = WQZGKKKJIJFFOK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 143.8878959999954 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.2 +# NumPeaks = 48 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000000001001100011000011110010010001011010101000111000000000000000000000000000 +59.2 3.1 +71.2 5.2 +73.3 0.2 +75.2 0.3 +81.3 0.3 +83 0.1 +85.1 0.7 +87.1 13.8 +89.1 77 +95 0.2 +97.1 0.5 +99.2 0.7 +100.1 0.4 +101.2 13.1 +103.2 0.2 +104.3 0.2 +106.2 2.4 +106.8 8.4 +107.5 0.3 +113.1 21.1 +115.2 1.1 +116.1 1 +117.1 0.6 +119.1 48.1 +125.1 5.7 +127 0.1 +129.1 0.2 +129.8 0.2 +131 23.7 +133.5 0.4 +134.2 0.7 +135.1 0.8 +136.4 0.3 +137 0.1 +138 0.4 +140.1 0.3 +141.6 0.2 +143.1 100 +144 0.3 +145.4 0.2 +149 15.2 +149.9 0.2 +151.2 0.1 +152.1 0.2 +161 87.4 +162.2 0.5 +162.9 0.2 +180.3 0.1 + +# SampleName = Leucine +# InChI = InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = ROHFNLRQFUQHCH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 98.09534400000075 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.2 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000001000010000000010000001100100000011001000010000000100000000110100111111110010000000000000000000000000000 +86 100 +87 10 + +# SampleName = 10-Heptadecenoic acid (17:1(n-7)) +# InChI = InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7- +# InChIKey = GDTXICBNEOEPAZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 67.0457360000114 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.3 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +223.1 13 +235 15 +237.1 14 +249.3 64 +250.2 12 +253 18 +267.3 100 +268.3 39 + +# SampleName = Ketoisoleucine +# InChI = InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) +# InChIKey = JVQYSWDUAOAHFM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 144.2818199999749 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.2 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001000000000000000000100000000000000000000101100000001001000000000100100000010010010110101100010000000000000000000000000000 +57.2 0.5 +58.2 0.3 +59.2 0.6 +69.3 0.3 +71.2 0.3 +73.2 0.3 +82.3 0.4 +83.3 0.7 +84.3 0.8 +85.2 81.6 +86.1 0.7 +87.2 0.2 +97.2 0.3 +98.2 0.4 +99.3 0.7 +100.2 0.6 +101.2 37.6 +102.2 0.2 +110.1 0.4 +111.2 2 +113.1 0.4 +128.1 1.1 +129.2 100 +130.2 8.4 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 37.73989600000505 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.1 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +82.2 0.3 +108.2 0.3 +110.1 13.5 +111.1 32.3 +117.1 0.7 +122.2 0.2 +126.2 0.3 +132.1 0.6 +138.2 0.5 +140.1 5.1 +152.1 11 +153.1 5.6 +164.2 0.3 +182.1 1.9 +183.1 0.2 +200.1 100 +201.1 0.2 +225.1 0.3 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-HZAMXZRMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 15.602220000005218 +# MSLevel = MS2 +# IonizedPrecursorMass = 514.3 +# NumPeaks = 302 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +147.1 1.8 +148.2 0.4 +163.3 0.1 +165 0.6 +170.3 0.5 +175.2 0.2 +176.2 0.4 +177.2 2.9 +178.1 0.9 +179.3 0.4 +179.8 0.5 +181.4 0.3 +181.9 3.2 +182.4 0.4 +183.2 1 +189.1 0.7 +192.2 1.4 +195.2 0.4 +197.3 0.3 +199.2 0.6 +200.1 0.5 +201.2 0.5 +203.3 1.5 +205.2 0.7 +206.1 1.3 +207.2 0.2 +207.9 1.1 +209.2 0.7 +211.7 0.7 +213.4 0.7 +215.3 1.1 +216.4 0.2 +217.1 1.5 +218.4 0.5 +219.2 0.7 +220.1 1 +221.4 1.4 +223.4 0.3 +225.2 0.6 +226.2 0.2 +227.4 1.3 +228.4 0.6 +229.2 1 +230.2 0.5 +231.1 0.6 +232.2 0.3 +233.3 0.9 +234.4 0.3 +235.2 0.2 +236 0.2 +237.1 0.2 +238.4 0.4 +239.2 0.6 +241.2 0.7 +242.4 0.7 +243.3 2.4 +244.1 0.7 +245.2 1.2 +246.4 0.4 +247 0.4 +248.2 0.5 +250.1 0.3 +251.4 0.9 +253.4 1 +254.2 1.5 +255.2 0.4 +256.3 0.8 +256.9 1.5 +257.4 1.4 +258.4 0.9 +259.2 2.2 +260.2 0.4 +261.2 2.3 +262.2 0.8 +263.3 0.6 +264.2 0.8 +265.3 0.4 +267.4 0.5 +268.5 0.6 +269.3 1.3 +270 1.2 +271.2 0.7 +273.4 0.3 +274.3 2 +275.5 4.1 +276.2 1.2 +277.3 1.5 +278.4 0.8 +279.2 1.4 +280 0.4 +281.3 0.8 +282.2 0.4 +283.4 0.6 +284.2 0.6 +285.2 0.9 +286.2 2.4 +287 0.3 +288.3 1.5 +289.2 0.2 +289.9 1.2 +290.3 0.3 +291.2 0.7 +292.2 0.8 +293.3 0.4 +294.4 0.1 +295 0.9 +296.2 0.6 +296.7 1.2 +297.3 2.5 +298.2 1.4 +299.3 1.2 +300.4 1.5 +301.7 2.4 +302.2 0.7 +303 0.5 +303.9 0.6 +304.4 0.9 +305.3 0.3 +306.6 0.5 +307.4 0.7 +308.4 1.1 +309.1 0.3 +309.6 0.8 +310.2 0.2 +312.5 0.3 +313.4 1.5 +314.2 3.8 +314.6 0.4 +315.3 3.7 +316.4 1.3 +317.3 0.8 +318.2 1 +318.8 3.8 +319.3 2.3 +320.2 0.8 +321.4 1 +322.4 0.4 +322.9 0.6 +323.3 4.9 +324.3 1.7 +325.2 1.7 +326.2 0.9 +326.8 0.9 +327.2 1.2 +328.3 6.5 +329.3 4.3 +330.3 2.8 +331.2 0.4 +332.2 0.8 +333.3 6.6 +334.3 2.5 +335.3 10.8 +336.3 1.9 +337.4 1.8 +337.9 1.3 +339.1 1.5 +339.6 2.4 +340.3 1.7 +340.7 1.6 +341.6 1.6 +342.5 2.1 +343.2 3.4 +344.3 1.5 +345.3 1.8 +345.8 0.6 +346.3 0.6 +348.2 2.1 +349.3 1.2 +350.2 1.2 +350.8 0.7 +351.3 15.9 +352.2 3.5 +352.6 8.6 +353.2 87.8 +354.3 22 +355.3 0.9 +356.3 2.1 +356.7 0.3 +357.4 0.9 +358.3 1 +359.2 1.6 +360.3 0.5 +362.2 0.4 +364.4 0.8 +365.2 1.4 +366.2 1.5 +367.3 1.5 +368.3 6.1 +369.3 19.7 +370.3 18.4 +371.3 38 +372.3 8.7 +373.4 2.3 +373.8 0.9 +374.4 0.5 +376.3 1.4 +377.2 0.3 +378.4 1.5 +379 0.3 +380.1 3.3 +381.4 0.5 +382.1 2.1 +383 3.4 +384.3 0.9 +385.3 1 +386.3 2.4 +387.3 3.5 +388.3 5.3 +389.3 5.9 +390.2 1.3 +390.7 0.4 +391.2 2.5 +392.2 3.2 +393.6 3 +394.3 5.9 +395.2 5.4 +396.3 5.7 +397.3 2.2 +398.5 1.5 +399.4 1.9 +400.1 13.1 +401.5 1.7 +402.4 6.8 +403.4 1.1 +404.3 0.8 +405.8 1.3 +406.4 1.3 +407.4 0.6 +408.4 1.9 +410.3 4.9 +411.5 1.9 +412.3 26.8 +413.4 8.6 +414.4 11.5 +415.4 3.7 +418.4 0.5 +419.6 0.6 +420.3 0.6 +421.2 0.2 +424.3 3 +425.2 0.6 +426.5 0.6 +427.4 2 +428.3 1.6 +429.3 1.4 +430.3 13.2 +431.3 4.2 +431.7 4.8 +432.4 10.4 +433 0.3 +433.4 2.9 +434.5 0.3 +435.3 0.4 +438.6 0.2 +440.2 0.7 +441.9 1 +442.3 1.3 +443.4 0.2 +444.3 0.6 +445.9 0.8 +446.3 1 +448.2 0.8 +449.7 0.4 +450.4 5.7 +451.4 1.7 +452.1 0.5 +454.2 1 +455.3 3.2 +456.1 0.4 +460.4 1 +465.1 0.2 +466.3 0.5 +467.3 0.8 +468.3 0.8 +469.2 2.8 +470.3 2.3 +471.2 1.4 +472.3 0.6 +475.4 0.1 +477.4 0.3 +479.4 0.8 +480.8 0.2 +481.5 0.3 +482.2 2.6 +483.3 0.5 +484.4 0.3 +485.2 0.6 +486.4 2 +487.3 0.4 +493.3 7.8 +494.1 0.2 +494.8 0.3 +495.3 6.2 +496.3 100 +497.3 31.2 +498.3 1.3 +511.3 1.4 +512.3 7.2 +513.3 4.7 +514.3 59.6 +515.3 14.7 +833.4 0.4 + +# SampleName = 4-Pyridoxate +# InChI = InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) +# InChIKey = HXACOUQIXZGNBF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 54.118231999979116 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000000000000100000010100010110000000000100110000000101001100010000011110011010001011111101111111000000000000000000000000000 +108.2 0.6 +137.2 0.5 +138.1 100 +139.1 5.9 +164.1 0.2 +182.2 0.7 + +# SampleName = DSGEGDFXAEGGGVR +# InChI = InChI=1S/C60H92N18O25/c1-28(2)18-36(55(98)70-30(5)50(93)73-34(14-16-46(87)88)53(96)67-23-41(81)65-22-40(80)66-24-44(84)78-49(29(3)4)58(101)74-35(59(102)103)12-9-17-64-60(62)63)75-56(99)37(19-31-10-7-6-8-11-31)76-57(100)38(21-48(91)92)72-43(83)26-68-52(95)33(13-15-45(85)86)71-42(82)25-69-54(97)39(27-79)77-51(94)32(61)20-47(89)90/h6-8,10-11,28-30,32-39,49,79H,9,12-27,61H2,1-5H3,(H,65,81)(H,66,80)(H,67,96)(H,68,95)(H,69,97)(H,70,98)(H,71,82)(H,72,83)(H,73,93)(H,74,101)(H,75,99)(H,76,100)(H,77,94)(H,78,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,102,103)(H4,62,63,64) +# InChIKey = JAMFMQAPZKXSKC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 733.5 +# NumPeaks = 263 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000001000000010011100101000011110010100100010100111100101110011001011011000101111101011111101111111111111000000000000000000000000000 +224.1 0.2 +227.2 0.3 +242.1 1.5 +243.2 0.3 +244.2 0.8 +245.2 0.3 +251.1 0.2 +256.2 0.2 +260.1 0.5 +271.2 0.3 +272.1 0.4 +274.3 2.2 +275.3 0.3 +284.2 0.5 +296.2 0.4 +299.1 0.2 +302.1 0.7 +308.1 0.3 +313.3 0.2 +314.3 0.3 +320 0.2 +325.2 0.4 +326.1 0.3 +331.2 5.8 +332.3 0.7 +341.2 0.5 +343.2 0.4 +353.1 1.3 +354.1 0.3 +357.2 0.2 +359.1 1.4 +360.1 0.3 +361.1 1.1 +371.1 3.1 +372.1 0.7 +376.1 0.2 +382.2 0.3 +388.3 10.6 +389.2 8.3 +390.2 1 +392.1 0.2 +393.1 0.2 +394.3 0.2 +399.2 0.2 +400.1 0.3 +403.3 0.2 +410.2 1.8 +411.3 0.8 +412.2 0.3 +415.1 0.4 +417.1 0.2 +420.1 0.2 +421.2 0.2 +427.5 1.1 +428.2 3 +429.2 0.5 +431.1 0.3 +433 0.2 +435.2 0.2 +436.2 0.3 +438 0.4 +445.2 65.8 +446.2 14.2 +447.3 1.7 +454.2 0.3 +456.1 0.4 +457.1 0.3 +461.2 0.3 +462.2 0.1 +463.4 0.2 +479.2 0.3 +480.2 0.3 +488.2 0.3 +489.2 0.5 +490.1 0.1 +491.1 0.3 +497.2 0.3 +498.2 0.2 +500 0.3 +504.2 0.2 +506.2 0.7 +507 1.7 +508.1 0.4 +515.1 0.2 +516.1 0.3 +518.2 0.3 +525.1 3.5 +526.2 1.1 +530.2 0.2 +533 0.3 +534.2 0.2 +536.3 0.2 +539.3 0.4 +541.1 0.2 +543.1 8.1 +544.1 2.3 +545.2 0.5 +548.2 0.3 +549.3 0.1 +551.1 0.2 +556.3 2.3 +557.3 0.9 +558.3 0.3 +561.1 11 +562.1 2.8 +563.2 0.4 +564.4 0.3 +574.3 63.6 +575.3 16.1 +576.3 2.5 +583.2 0.3 +584.2 0.1 +585.1 0.4 +586.1 0.3 +587.1 0.2 +593.2 0.9 +594.3 0.5 +595.2 0.6 +597.1 1.5 +601.2 0.4 +602.3 0.4 +603.5 3 +604.2 3.2 +605 0.6 +605.9 0.3 +609.3 0.8 +610.3 0.7 +611.2 0.2 +613.3 0.2 +614.5 0.5 +615.2 0.8 +616.1 0.4 +619.2 1.1 +620.2 0.5 +621.2 0.2 +622.1 0.2 +623.4 4.3 +624.5 0.5 +625.4 0.1 +627.3 3.3 +628.3 1.1 +629.3 0.4 +632.4 29.7 +633.4 4 +634.3 0.6 +635.3 0.4 +636.3 0.3 +637.2 0.2 +638.2 0.7 +639.3 0.3 +645.3 100 +646.3 27.3 +647.3 4.3 +649.2 0.4 +652.1 0.2 +654.2 0.6 +655.4 1.4 +656.2 0.8 +657.1 0.4 +658.9 0.3 +660.1 0.3 +662.1 0.5 +663.2 0.5 +664.1 0.3 +666.9 1.8 +667.8 0.6 +670.2 0.4 +671.2 0.6 +672.2 3.6 +673.2 1.1 +674.2 0.4 +675.9 4.3 +676.7 1 +678.7 0.2 +680 0.9 +680.7 0.7 +681.3 0.7 +685.9 0.2 +687.1 0.2 +688.2 2 +689.3 1.5 +690.2 14.2 +691.1 4.6 +692.2 0.8 +693.2 0.3 +694 0.2 +697.2 0.3 +698.1 0.8 +699.2 0.4 +700.4 0.2 +701.4 0.4 +702.1 0.2 +703.1 0.2 +706.2 2.3 +708.1 19.8 +709.2 6.8 +710.2 1.4 +713.3 0.2 +715.4 14.7 +716.1 7.5 +717.2 0.8 +718.2 0.2 +720.4 0.4 +722.2 0.5 +724.3 4 +725.2 0.3 +740.4 0.8 +741.3 0.6 +742.2 0.4 +744.1 0.4 +758.4 46 +759.4 17.9 +760.4 3 +761.3 0.6 +769.1 0.2 +776.4 0.4 +777.3 0.6 +778.3 0.3 +785.1 3.7 +786.2 2 +787.1 1 +788.1 0.4 +793.1 1 +803.1 24.6 +804.2 8.9 +805.2 1.8 +821.1 42.9 +822.2 14 +823.3 2.6 +856.2 2.6 +857.2 1.1 +858.2 0.3 +874.2 15.4 +875.2 6.2 +876.3 1.5 +892.2 26.8 +893.2 11.5 +894.2 2.6 +905.4 29 +906.4 15 +907.4 3.5 +1020.6 14.4 +1021.3 29.5 +1022.2 15.6 +1023.2 2.8 +1059.5 2.2 +1060.3 3.1 +1061.2 1.6 +1062.4 0.4 +1077.4 36.9 +1078.4 23 +1079.4 7.5 +1135.2 4.2 +1136.2 2 +1137.2 0.5 +1192.5 2.2 +1193.4 0.8 +1194.3 0.4 +1273.3 4.7 +1274.3 2.4 +1291.3 9.9 +1292.3 5.2 +1293.3 2.4 + +# SampleName = trans-4-Hydroxy-L-proline +# InChI = InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 +# InChIKey = PMMYEEVYMWASQN-DMTCNVIQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 34.48085200002993 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.1 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000001000000110000001100011100100010000001100000000111001101011000011100010010101111111111010011000000000000000000000000000 +68.2 2.6 +72.2 0.9 +86.1 100 +87.1 2.5 +95.3 0.2 +96 0.7 +100.1 0.1 +113.1 0.4 +114.1 5.3 +115.2 0.2 +132.1 1.2 +133.1 0.1 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +# InChIKey = RHGKLRLOHDJJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.9672759999641585 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.1 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +88.1 2.6 +113.2 0.1 +115.2 0.4 +130.2 0.3 +133.2 0.5 +149.1 0.3 +158.3 4.3 +159.1 100 +160.1 1.2 + +# SampleName = 3-Hydroxydecanoic acid +# InChI = InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13) +# InChIKey = FYSSBMZUBSBFJL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 66.03150000000824 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000011100000000000010001000101110100001001011011000000100000011000010110101100010000000000000000000000000000 +59.1 100 +59.9 0.1 +125.2 0.2 +127.2 1 +141.2 2.5 +169.1 0.1 +187.2 0.3 + +# SampleName = Arginine +# InChI = InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +# InChIKey = ODKSFYDXXFIFQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 81.04831200000717 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.2 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000001000000000000000000000011000101000001100010000100010100001100000110011001000010000001100100001100101111111010010000000000000000000000000000 +60.2 43.8 +61.2 1 +70.2 8.7 +71.2 0.5 +72.2 2.2 +73.2 0.7 +85.2 0.2 +86.4 0.3 +94.4 0.2 +97.2 0.6 +98.2 0.4 +112.1 6.4 +113.2 1.6 +114.2 4 +115.2 3.1 +116.1 53.5 +117.1 2.4 +130.1 35.7 +131.2 2.1 +133.1 0.9 +134.1 0.2 +140.1 3.3 +141.1 0.7 +157.1 62.7 +158.1 100 +159.2 4.7 +175.2 0.9 +176.4 1.4 + +# SampleName = O-Acetyl-L-carnitine +# InChI = InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1/fC9H18NO4/h12H/q+1 +# InChIKey = RDHQFKQIGNGIED-MRVPVSSYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 204.2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000100100000011001000001000101111000010110011111111110010000000000000000000000000000 +60.2 9.5 +61.2 0.3 +85.1 100 +86.1 2.4 +144.3 8.7 +145 73.5 +146.1 2.3 +177.1 0.4 +185 0.2 +187.1 0.2 + +# SampleName = gamma-Glutamylthreonine +# InChI = InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5+,7+/m1/s1 +# InChIKey = GWNXFCYUJXASDX-ZDLURKLDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -8.112231999973574 +# MSLevel = MS2 +# IonizedPrecursorMass = 249.1 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001000001000011110010000000010000011100001110011001000011000100110100011100110111111110010000000000000000000000000000 +74.2 2.4 +84.2 0.3 +85.2 0.4 +102.1 10.6 +114.6 0.1 +117.5 0.1 +118.2 0.3 +120.1 45.9 +121.1 0.1 +123.1 0.7 +127.1 0.2 +130.1 0.3 +133.2 0.3 +135.2 0.1 +136.1 0.4 +137.1 0.3 +144 0.2 +148.2 0.2 +160.1 0.5 +161.2 2.4 +162.1 0.1 +173 0.1 +175.1 0.3 +176.1 2.3 +177.1 0.1 +178.1 0.1 +179.1 0.5 +185.1 0.2 +186.1 0.7 +189 0.2 +190.1 0.3 +191.2 0.1 +192.1 0.1 +193.2 0.3 +202 0.3 +203 1.1 +204 0.6 +205 1.1 +206.1 0.3 +213 0.4 +216 0.3 +217 0.3 +217.9 0.1 +219.3 0.1 +220.4 0.1 +221.2 0.5 +222.3 0.1 +223 0.4 +231.1 100 +232.1 4.2 +239 0.1 +249 0.7 +267 0.6 +268.1 0.2 + +# SampleName = Glycodeoxycholic acid +# InChI = InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 +# InChIKey = WVULKSPCQVQLCU-BUXLTGKBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -221.39947599993093 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.1 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +172.2 0.2 +321.3 0.4 +336.1 0.2 +339.3 1.6 +357.3 5.9 +375.2 0.2 +414.3 100 +415 0.1 +418.6 0.2 +419.2 0.2 +430.2 0.1 +431.5 12.7 +432.1 87.8 +433.1 0.2 + +# SampleName = Saccharin +# InChI = InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) +# InChIKey = CVHZOJJKTDOEJC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 108.26198000000886 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000001000100111100000100000100001001010000110010101000011001100010100001011100101100100000110100011010101000001101011111000000000000000000000000000 +62.1 0.9 +93.3 0.5 +106.1 3.6 +109.1 0.3 +118.1 0.4 +136.2 0.2 +137.1 2.3 +137.9 0.8 +139.1 2 +150.2 0.1 +153.2 0.1 +182 100 +183.1 17.5 + +# SampleName = 10-Nonadecenoic acid (19:1(n-9)) +# InChI = InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9- +# InChIKey = BBOWBNGUEWHNQZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 135.74560799997926 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.4 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +277.3 13 +278.2 3 +279.2 3 +295.4 100 +296.5 31 + +# SampleName = Ketovaline +# InChI = InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) +# InChIKey = QHKABHOOEWYVLI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 59.93188400000804 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.1 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000000000000000000000000000100000000001001000000000100100000010010010100101100010000000000000000000000000000 +59.2 0.7 +60.1 0.4 +70.2 0.5 +71 100 +72.3 0.7 +73.2 0.4 +84.2 0.4 +85.1 4 +86 0.9 +87.1 30.3 +88.2 0.9 +96.2 0.8 +97.1 3 +98.1 0.5 +114.3 0.6 +115.1 26.3 +116.1 3.7 + +# SampleName = ADSGEGDFXAEGGGVR +# InChI = InChI=1S/C63H97N19O26/c1-29(2)19-37(57(102)73-32(6)53(98)76-35(15-17-48(91)92)55(100)70-24-43(85)68-23-42(84)69-25-46(88)82-51(30(3)4)61(106)77-36(62(107)108)13-10-18-67-63(65)66)79-58(103)38(20-33-11-8-7-9-12-33)80-59(104)39(21-49(93)94)75-45(87)27-71-54(99)34(14-16-47(89)90)74-44(86)26-72-56(101)41(28-83)81-60(105)40(22-50(95)96)78-52(97)31(5)64/h7-9,11-12,29-32,34-41,51,83H,10,13-28,64H2,1-6H3,(H,68,85)(H,69,84)(H,70,100)(H,71,99)(H,72,101)(H,73,102)(H,74,86)(H,75,87)(H,76,98)(H,77,106)(H,78,97)(H,79,103)(H,80,104)(H,81,105)(H,82,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)(H4,65,66,67) +# InChIKey = JWICNZAGYSIBAR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 769.0 +# NumPeaks = 832 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000011000000000001000000010011100101000011110010100100010100111100101110011001011011000101111101011111101111111111111000000000000000000000000000 +224.1 0.2 +225.2 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0.3 +818.2 0.2 +819.2 0.6 +820.1 0.4 +821.2 0.9 +822.2 0.5 +823.2 0.3 +826.5 0.2 +828.2 0.3 +829.3 0.4 +830.2 0.8 +831.2 0.4 +832.1 0.4 +833.3 0.2 +834.1 0.3 +835.5 0.2 +836.2 0.1 +838.2 0.6 +839.2 0.3 +840.3 0.3 +841.3 0.2 +843.2 0.2 +844.1 0.4 +845.2 0.3 +846.2 0.5 +847.2 1 +848.2 0.9 +849.1 0.4 +849.7 0.5 +850.2 0.3 +851.1 0.3 +852.3 0.2 +856.2 4.3 +857.2 2.2 +858.2 1.1 +859.2 0.4 +860.3 0.3 +861.4 0.3 +862.2 0.3 +863.2 0.2 +864.2 1.1 +865.2 0.6 +866.1 0.3 +870.3 0.3 +871.4 0.3 +872.2 0.3 +874.2 23.1 +875.2 9.4 +876.2 1.9 +877.4 0.3 +881.2 0.2 +882.3 0.2 +883.3 0.2 +884 0.3 +885.2 0.2 +886.3 0.1 +887.4 1.1 +888.3 1.8 +889.2 0.7 +890.3 0.5 +892.1 34.1 +893.2 13.1 +894.2 2.3 +895 0.2 +897.3 0.2 +899.1 0.2 +900.3 0.4 +901.2 0.3 +902.2 0.2 +903.1 0.3 +905.4 33.4 +906.4 16.4 +907.4 3.7 +908.3 0.3 +909.2 0.4 +910.3 0.3 +915.4 0.2 +916.5 0.3 +917.3 0.3 +918.2 0.7 +919.2 0.3 +920.1 0.3 +921.4 0.2 +927.2 2.5 +928.3 1.5 +929.3 0.4 +930.3 0.2 +931.2 0.2 +932.1 0.2 +933.4 0.3 +934.5 0.2 +935.2 0.5 +936.2 0.3 +936.8 0.2 +941.2 0.3 +942.1 0.2 +943.2 0.3 +945.2 13.5 +946.2 6.3 +947.3 1.2 +948.2 0.3 +951.2 0.3 +952.3 0.1 +955.2 0.6 +957 0.2 +958.4 0.3 +959.2 0.6 +960.3 0.2 +961.1 0.2 +963.2 22.4 +964.2 10.5 +965.2 1.8 +967.2 0.2 +969.3 0.3 +970.2 0.3 +974.3 0.1 +975.4 0.2 +976.3 0.2 +977.2 0.4 +978.1 0.3 +979.2 0.2 +980.2 0.2 +981.2 0.2 +984.3 0.2 +985.1 0.4 +985.7 0.4 +986.3 0.2 +987.1 0.5 +988.2 0.4 +989.4 0.2 +990.2 0.1 +991.3 0.1 +992.4 0.2 +995.4 0.3 +998.4 0.2 +999.4 0.3 +1000.3 0.1 +1002.3 0.7 +1003.3 0.9 +1004.2 0.4 +1005.3 0.3 +1006.2 0.1 +1011.1 0.2 +1011.8 0.2 +1013.1 0.2 +1015 0.3 +1016.3 0.2 +1017.2 0.2 +1018.1 0.2 +1020.4 11.6 +1021.4 6.1 +1022.4 1.5 +1026 0.2 +1028.3 0.2 +1029.2 0.3 +1029.9 0.3 +1030.4 0.2 +1031.3 0.3 +1033.2 0.1 +1034.3 0.2 +1035.3 0.2 +1036.4 0.2 +1038.2 0.4 +1039.3 0.3 +1040.8 0.2 +1041.4 0.2 +1042.3 0.1 +1043.3 0.1 +1044.2 0.2 +1045.2 0.2 +1046.4 0.3 +1047.4 0.4 +1048.5 0.3 +1056.2 2.3 +1057.2 1.1 +1058.2 0.3 +1059.4 1.6 +1060.4 0.8 +1061.4 0.3 +1064.2 0.5 +1065.2 0.3 +1071.3 0.2 +1074.2 14.6 +1075.2 7 +1076.3 2.2 +1077.4 45.6 +1078.4 23.3 +1079.4 5.2 +1080.1 0.5 +1087 0.1 +1089.2 0.3 +1090.3 0.3 +1092.2 26.8 +1093.2 12.4 +1094.2 2.8 +1095.1 0.1 +1095.9 0.3 +1100.7 0.3 +1101.3 0.3 +1104.4 0.1 +1113.2 0.4 +1114.2 0.3 +1121.5 0.2 +1122.3 0.2 +1131.2 2.5 +1132.2 1.2 +1133.3 0.4 +1135.2 0.2 +1140.2 0.1 +1141.4 0.3 +1142.5 0.2 +1146.4 0.1 +1149.2 4.3 +1150.2 2.2 +1151.2 0.5 +1152.2 0.3 +1153.3 0.1 +1158.2 0.4 +1159 0.3 +1160.2 0.3 +1170.1 0.6 +1171.2 0.3 +1172.1 0.2 +1172.7 0.3 +1175.8 0.2 +1176.3 0.7 +1177.4 0.3 +1178.3 0.5 +1178.9 0.2 +1184.8 0.2 +1188.3 2.8 +1189.3 1.5 +1190.5 0.4 +1205.6 0.5 +1206.3 8.1 +1207.4 4.6 +1208.4 1.3 +1218.4 0.1 +1227.3 0.4 +1228.4 0.3 +1228.9 0.5 +1229.4 0.3 +1230.3 0.1 +1245.3 1 +1246.3 0.6 +1247.3 0.3 +1257.4 0.2 +1258.4 0.2 +1263.3 4.8 +1264.4 2.7 +1265.4 0.7 +1273.2 0.1 +1274.2 0.2 +1291.5 0.2 +1292.4 0.3 +1300.4 0.2 +1309.4 0.3 +1314.5 0.1 +1316.4 0.2 +1317.4 0.3 +1326.3 0.7 +1327.3 0.4 +1328.4 0.2 +1332.5 0.2 +1333 0.2 +1333.6 0.3 +1334.5 0.4 +1335.4 0.2 +1344.3 4.4 +1345.3 2.6 +1346.3 0.8 +1350.5 1 +1351.6 0.7 +1352.5 0.3 +1362.3 8.2 +1363.3 4.8 +1364.3 1.3 +1465.2 0.2 +1475.3 0.1 +1475.8 0.4 +1476.5 0.2 + +# SampleName = 2-Hydroxyoctanoate +# InChI = InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) +# InChIKey = JKRDADVRIYVCCY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 97.33162799997785 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001100000000000010001000101110100001001011011000000100000011000010110101100010000000000000000000000000000 +111.2 0.1 +113.1 100 +114.2 6.9 +141.2 3.9 +142.2 0.3 +159.2 2.3 +160.2 0.2 + +# SampleName = HYPOXANTHINE +# InChI = InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +# InChIKey = FDGQSTZJBFJUBT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 54.213252000010925 +# MSLevel = MS2 +# IonizedPrecursorMass = 137.1 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000010000000000010000000001010110010000000010011110010001000010010001001110011100010000010100111000101100001100011111000000000000000000000000000 +57.2 0.6 +59.3 0.1 +64.2 0.4 +67.2 0.3 +71.2 0.1 +73.4 0.1 +74.2 0.2 +77.2 0.2 +78.2 0.3 +79.2 0.2 +81.2 9.9 +83.1 0.1 +85.2 0.2 +89.3 1 +90.2 1.6 +91.1 1.3 +92.1 0.2 +93.1 3.3 +94.1 3.7 +95.2 9.2 +100.1 0.5 +101.2 0.3 +104.1 0.4 +105.2 0.2 +107.1 0.2 +108.2 1.3 +109.2 3.3 +110.2 3 +111.1 0.1 +118 1.2 +119.1 4.8 +120.2 0.3 +121.2 0.2 +136.2 1.2 +137.1 100 +138.1 8.4 + +# SampleName = Glycyl-phenylalanine +# InChI = InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 +# InChIKey = JBCLFWXMTIKCCB-VIFPVBQESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 106.83369199998083 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100101000001110010000100010000011100001010011001010011000001100101010101101111111011111000000000000000000000000000 +73 18.8 +103.1 1.6 +147.1 75.2 +148.1 0.4 +164.1 100 +177.1 18.3 +203.1 0.5 + +# SampleName = HEPTANOIC ACID +# InChI = InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) +# InChIKey = MNWFXJYAOYHMED-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 107.89631199997984 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.2 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59.2 0.3 +71.1 0.1 +74.2 0.1 +75.2 0.1 +83.2 0.2 +84.1 0.1 +85.1 0.9 +86.2 0.2 +88.3 0.1 +100.2 0.2 +101.2 0.3 +111.2 0.4 +129.2 100 +130.2 2.9 + +# SampleName = Butyrylcarnitine +# InChI = InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1/t9-/m1/s1 +# InChIKey = QWYFHHGCZUCMBN-SECBINFHSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 232.2 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000101100100011001010001000101111000011110011111111110010000000000000000000000000000 +71.2 1.3 +72.2 1.8 +73.2 0.5 +74.4 0.1 +85.1 100 +86.2 7.6 +95.3 0.1 +101.3 0.1 +106.2 0.1 +106.9 0.3 +117.2 0.1 +119.2 0.5 +120.1 0.1 +121.2 0.7 +129 0.9 +130.2 0.4 +130.9 0.2 +133.1 0.3 +135 0.1 +144.2 6.1 +145.1 0.7 +147 0.5 +148.1 2.6 +149.2 0.3 +155 0.7 +155.9 0.3 +157.2 0.3 +161.1 1 +163.2 0.2 +171.1 1.6 +173.1 86.4 +174.1 13.9 +175.2 1 +177.1 1.6 +181 0.3 +184.1 13.9 +185.2 82.9 +186.2 13.3 +187.2 2.3 +188.1 1 +189.1 1.7 +191.2 0.7 +199.1 0.7 +200.1 0.9 +201.2 1.6 +203 4.4 +205 0.7 +207.4 0.2 +211.1 0.1 +213.1 2.7 +215 3.5 +216.3 0.3 +217.2 0.7 +218.9 0.4 +222.3 0.3 +229 0.2 +247.3 0.1 + +# SampleName = DL-p-Hydroxyphenyllactic acid +# InChI = InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) +# InChIKey = JVGVDSSUAVXRDY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 49.36719999997763 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.1 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000001000000000000010000000110000000001001100011000000110011010001010110101001111000000000000000000000000000 +73.2 0.8 +93.2 0.2 +119.2 1 +135.1 10.8 +136.2 0.4 +137.2 0.2 +163.1 100 +164.1 5.2 +181.1 1.4 +182.2 0.1 + +# SampleName = Palmitoleate +# InChI = InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/f/h17H +# InChIKey = SECPZKHBENQXJG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 82.69580000001042 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.3 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +81.4 2.5 +83.1 0.3 +97.3 0.2 +111.1 1.5 +121.2 0.1 +168.1 0.2 +170 0.2 +181.7 0.1 +197.2 0.1 +207.9 0.3 +209.1 2.4 +210.3 0.2 +217.2 3.6 +221.1 1.1 +223.1 0.9 +225.2 0.3 +233.2 2.3 +234.4 1 +235.3 27.7 +236.3 3.6 +237 0.9 +238.1 0.4 +239.9 0.2 +253.3 100 +254.4 30.6 + +# SampleName = 4-Methyl-2-oxopentanoate +# InChI = InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) +# InChIKey = BKAJNAXTPSGJCU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 144.28182000000334 +# MSLevel = MS2 +# IonizedPrecursorMass = 129.2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010000000000000001000000000000000000000100100000001001000001000100100000010010010110101100010000000000000000000000000000 +73 0.1 +82.2 0.5 +83.2 0.8 +85 72.1 +86.1 4.2 +97.1 0.2 +99.1 2.8 +100.1 7.5 +101.1 24.2 +111.2 0.3 +128.3 1.5 +129.1 100 +130.3 0.2 + +# SampleName = 7-Hydroxyoctanoic acid +# InChI = InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11) +# InChIKey = OFCMTSZRXXFMBQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -117.22037199999136 +# MSLevel = MS2 +# IonizedPrecursorMass = 161.0 +# NumPeaks = 94 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000100110100001001011011000000100000011000010110101100010000000000000000000000000000 +55.1 0.1 +56.2 0.2 +57.2 0.4 +58.4 0.2 +60.3 0.2 +62.3 0.3 +69.3 0.4 +71.1 0.4 +71.7 0.2 +72.3 0.4 +73.4 0.1 +76.3 0.3 +77.2 0.2 +79.4 0.2 +81.3 0.2 +82.5 0.3 +83.2 0.3 +85.1 5.6 +86.2 0.5 +87.2 1.3 +88.3 0.5 +89.2 0.4 +90.2 0.2 +91.2 0.8 +92.3 0.2 +93.2 0.2 +94.2 0.2 +94.9 0.2 +95.3 0.2 +96.4 0.2 +97.2 0.5 +98.2 0.2 +99.2 0.2 +100.2 0.6 +101.1 1.8 +102.2 0.3 +103.1 0.4 +104.2 0.3 +105.2 2.4 +106.1 0.4 +107.1 0.3 +108.3 0.2 +110.3 0.2 +111.2 0.2 +113.3 0.2 +114.1 0.5 +115.1 6.9 +116.1 1.6 +116.5 0.6 +117.1 2.4 +118.1 0.8 +119.2 5.5 +120.2 0.3 +121.1 0.5 +122.3 0.1 +124.2 0.3 +124.9 0.8 +125.3 0.3 +126.3 0.2 +128.2 2.9 +129.1 22.6 +130 2.7 +131.2 0.6 +132.1 2.1 +133.2 6.3 +134.2 1 +135.3 0.2 +135.8 0.1 +136.2 0.3 +138.9 0.4 +140.2 0.3 +142.2 11.6 +143.1 100 +144.1 2.5 +145 0.8 +145.8 0.3 +147 0.2 +147.5 0.7 +147.9 0.5 +149 0.2 +151 0.4 +151.5 0.2 +159.9 0.2 +161 1.1 +162.2 0.4 +164.2 0.1 +166.8 0.2 +169 0.2 +178.7 0.3 +187.3 0.2 +188.2 0.6 +192.7 0.2 +201 0.2 +206.4 0.1 + +# SampleName = Proline +# InChI = InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +# InChIKey = ONIBWKKTOPOVIA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 29.395471999990264 +# MSLevel = MS2 +# IonizedPrecursorMass = 116.1 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000110000001100011000100010000001100000100111001011010000011100000001101101111111010011000000000000000000000000000 +70.1 100 +71.2 1.6 +73.2 0.1 +97.1 1.2 +98.2 0.2 +99.1 0.1 +116.1 0.3 + +# SampleName = Myristoleate +# InChI = InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5- +# InChIKey = YWWVWXASSLXJHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 113.99592800000846 +# MSLevel = MS2 +# IonizedPrecursorMass = 225.3 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010000000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +81.2 0.4 +83.2 0.3 +94.9 0.2 +97.1 0.2 +111.2 0.4 +153.1 0.8 +168.3 0.5 +169.4 0.7 +181.1 0.4 +182.3 0.1 +189 2.1 +190.4 0.9 +197.3 0.6 +205.4 0.2 +207.3 7.3 +208.2 1 +225.2 100 +226.2 40.3 + +# SampleName = o-Hydroxyhippurate +# InChI = InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) +# InChIKey = ONJSZLXSECQROL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 54.118231999979116 +# MSLevel = MS2 +# IonizedPrecursorMass = 194.1 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000001000000000011010010100100010000010110001010001001100011000001110011010001011111111011111000000000000000000000000000 +93.2 0.3 +100.1 1.9 +132.2 0.1 +136.6 0.9 +137.1 2.5 +150.1 100 +151.1 3.1 +176.1 1 +194.1 0.2 + +# SampleName = Heptadecanoic acid +# InChI = InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) +# InChIKey = KEMQGTRYUADPNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 51.39567200001238 +# MSLevel = MS2 +# IonizedPrecursorMass = 269.3 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +99.1 0.1 +153.3 9 +185.3 9.1 +223.7 0.1 +224.3 0.2 +225.2 0.3 +233.2 1.4 +241.5 1 +250.6 1.8 +251.3 100 +252.3 22.1 +269.3 70.3 +269.9 1.9 +270.3 21.1 + +# SampleName = Urobilinogen +# InChI = InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41) +# InChIKey = OBHRVMZSZIDDEK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -18.809127999929842 +# MSLevel = MS2 +# IonizedPrecursorMass = 591.3 +# NumPeaks = 66 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000010000000001101010010000001110001001000010001011101011111111011111011000110111111011111100111111111011000000000000000000000000000 +213.2 1.7 +214.3 0.6 +217.3 0.1 +226.7 0.5 +227.2 0.6 +228.2 0.3 +229.3 0.4 +230.1 0.1 +239.3 0.5 +241.4 0.4 +242.2 0.6 +243.2 0.5 +245.2 2.1 +246.2 0.1 +253.2 0.4 +255.2 0.6 +257.2 51.8 +258.3 3.9 +285.3 0.5 +287.2 0.4 +289.2 26.9 +290.2 2 +297.1 0.5 +300.2 0.2 +301 0.4 +317.2 0.2 +329.2 0.5 +330.1 0.3 +341.2 1 +342.2 0.4 +378.3 1.2 +422.2 10.3 +423.3 1 +452.2 0.5 +454.2 6 +455.4 0.6 +466.2 100 +467.2 10.9 +468.2 0.5 +503.3 0.2 +506.6 0.1 +519.2 0.9 +526.7 0.4 +527.8 0.9 +528.4 0.3 +528.9 0.2 +545.3 0.2 +546.4 2.2 +547.3 0.8 +548.2 0.2 +548.8 0.2 +553.4 0.1 +567.8 0.2 +568.4 0.3 +573.2 0.1 +575.7 0.1 +599.2 0.1 +631.5 0.1 +692.1 0.1 +703.8 0.2 +715.4 0.1 +734.5 0.5 +736.4 0.1 +879.1 0.5 +1055 0.5 +1179.5 0.2 + +# SampleName = Tyr +# InChI = InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +# InChIKey = OUYCCCASQSFEME-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 18.830788000002485 +# MSLevel = MS2 +# IonizedPrecursorMass = 182.1 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001110000000011001100010000000100011010101110111111011111000000000000000000000000000 +105.1 0.1 +136.1 24.7 +137.2 0.4 +147.1 0.3 +149.1 0.2 +154.1 5.3 +155.1 0.4 +163.1 0.2 +164.1 0.3 +165.1 100 +166.1 1.3 +182.1 0.4 + +# SampleName = Linolenic acid +# InChI = InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- +# InChIKey = DTOSIQBPPRVQHS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 82.69580000001042 +# MSLevel = MS2 +# IonizedPrecursorMass = 277.3 +# NumPeaks = 55 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011001000000100000001000000110101100010000000000000000000000000000 +83.2 0.5 +95.2 0.1 +97.3 0.2 +109.7 1.8 +123.4 1.9 +127.2 0.1 +133.4 0.1 +135.2 0.2 +143.4 0.3 +144.3 0.2 +145.1 0.8 +146.1 0.3 +150.3 1 +157.5 0.1 +163.4 0.9 +165.3 0.6 +172.9 0.8 +173.3 0.2 +174.3 0.5 +177.1 0.6 +179.2 3.9 +180.2 0.8 +181.3 0.1 +182.2 0.1 +183.2 0.5 +188.3 0.1 +191.2 1.6 +192.2 0.4 +195.3 0.1 +196.3 0.8 +203.4 0.3 +205.3 2.3 +206.3 0.5 +207.2 1 +215.1 0.7 +219.2 1.2 +220.2 0.8 +220.9 0.1 +222.1 0.8 +223.3 1.1 +229.1 0.1 +231.2 0.9 +233.2 100 +234.3 7.2 +239.5 0.6 +241.3 0.8 +247.2 0.4 +257.3 5.9 +258.2 1.9 +259.2 39.4 +260.3 6.2 +261.3 2.4 +262.3 0.2 +277.3 0.5 +278.3 0.4 + +# SampleName = 1-Methyladenosine +# InChI = InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 +# InChIKey = GFYLSDSUCHVORB-IOSLPCCCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -19.679959999962193 +# MSLevel = MS2 +# IonizedPrecursorMass = 282.1 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001011110110100011111011110010001000110100001011110001100011101011110111010101111011111111111000000000000000000000000000 +150.1 100 +151.1 3.9 +265 0.2 + +# SampleName = gamma-Glutamylvaline +# InChI = InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,8-/m0/s1 +# InChIKey = AQAKHZVPOOGUCK-XPUUQOCRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 71.15232400002469 +# MSLevel = MS2 +# IonizedPrecursorMass = 247.2 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001000001000001110010000000010000011100001110011001000011000100110100011110100111111110010000000000000000000000000000 +72.2 7.6 +73.3 0.6 +84.2 0.1 +85.2 0.3 +118.1 100 +119.2 1.8 +130.1 1.8 +148.1 1.5 +176.1 0.1 +184.1 7.2 +185.2 0.4 +201.1 1.2 +202.1 0.1 +211.1 0.5 +229.1 9.1 +230.1 40.5 +231.1 1.3 + +# SampleName = Taurodeoxycholic acid +# InChI = InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 +# InChIKey = AWDRATDZQPNJFN-VAYUFCLWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 10.51684000003661 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.3 +# NumPeaks = 121 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +154.1 1.5 +165 0.1 +179.1 0.1 +187.1 0.1 +206.4 0.1 +219.1 0.1 +232.3 0.8 +234 0.1 +242.2 0.1 +247.4 0.6 +276.4 1.1 +281.4 0.2 +289.4 0.2 +297.3 1.7 +299.4 0.1 +301.3 0.2 +309.4 0.1 +310.4 0.1 +311.4 0.4 +313.2 0.2 +314 0.1 +314.7 0.2 +317.3 0.3 +318.3 1.2 +322.5 0.2 +323.4 0.6 +325.3 3 +326.2 0.8 +327.2 0.6 +327.9 2.2 +328.4 0.1 +329.3 0.4 +330.7 0.1 +331.4 0.5 +334.1 0.2 +335.3 0.3 +337.3 0.5 +338.4 0.1 +339.3 0.6 +342.8 3.1 +343.5 0.8 +344.4 0.1 +345.4 1.8 +346.4 0.4 +347.4 0.4 +352.5 2.2 +353.3 4.6 +354.2 0.1 +355.2 100 +356.3 27.3 +358.4 0.1 +358.8 0.2 +365.1 0.1 +366.2 0.4 +368 1.8 +368.8 0.1 +369.4 0.3 +369.9 0.5 +370.4 2.4 +371.3 6 +372.3 3.8 +373.4 4.6 +374.4 1.5 +375.4 0.5 +376.4 0.5 +377.3 0.1 +378.4 1 +379.5 0.4 +380.3 0.5 +384.4 0.4 +385.4 0.4 +385.9 0.2 +386.4 1.6 +387.4 0.3 +388.4 1.9 +389.3 0.2 +390.4 1.9 +391.4 0.7 +393.6 0.2 +394.4 0.2 +395.4 0.2 +396.4 0.5 +397.3 0.3 +397.7 0.2 +398.4 2.9 +399.4 0.5 +400.4 0.1 +401 2 +401.4 0.1 +402.3 5.4 +403.4 2 +404.4 2.5 +405.4 0.4 +412.4 1.6 +413.4 2.5 +413.8 0.3 +414.3 18 +415.4 4.5 +416.4 7.1 +417.4 2 +432.3 1 +433.4 0.1 +434.3 2.2 +435.3 1.9 +436.5 0.1 +453.4 0.2 +465.4 0.2 +466.3 1.3 +467.5 0.8 +468.2 0.2 +470.4 0.1 +471.4 0.9 +477.2 0.2 +479.3 0.4 +480.3 12.2 +481.4 5.2 +483.3 0.1 +496.3 2.9 +497.3 1.2 +498.3 30.3 +499.4 6.2 + +# SampleName = Theophylline +# InChI = InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +# InChIKey = ZFXYFBGIUFBOJW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 42.5505039999905 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.1 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110000111000111100101011111111000000000000000000000000000 +94.3 0.2 +122.1 8.1 +123.1 2 +130.2 0.1 +140.2 0.1 +158.2 0.2 +161.1 0.2 +164.1 100 +165.1 9.7 +179.1 95.6 +180.1 13.8 + +# SampleName = Uric acid +# InChI = InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) +# InChIKey = LEHOTFFKMJEONL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 64.38401200000499 +# MSLevel = MS2 +# IonizedPrecursorMass = 169.1 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000110000100000000010000000000010000000001010110010000010010011110010001100010010001001110011100010000010100111010101100001101011111000000000000000000000000000 +74.1 1 +78.1 1.4 +81.2 0.4 +93.1 0.3 +95.2 1.1 +98.2 0.6 +99 0.3 +107.1 1.9 +109.1 1.8 +111.2 0.3 +113.1 0.3 +122.2 1 +123.2 4.3 +124.1 5.9 +125.2 1 +126.1 6.2 +127.1 0.7 +133.2 0.7 +137.1 2 +141.1 100 +142.2 6.1 +150.1 4.2 +151.1 24.7 +152.1 34.3 +153.1 4.5 +169.1 14.2 +170.2 1.3 + +# SampleName = 5-Dodecenoic acid (12:1(n-7)) +# InChI = InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- +# InChIKey = IJBFSOLHRKELLR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 45.296055999983764 +# MSLevel = MS2 +# IonizedPrecursorMass = 197.2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +59 6 +179.2 100 +180.3 11 +197.3 68 +198.3 12 + +# SampleName = alpha-Hydroxyisovaleric acid +# InChI = InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8) +# InChIKey = NGEWQZIDQIYUNV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 44.28182000000902 +# MSLevel = MS2 +# IonizedPrecursorMass = 117.1 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001010000000000000000000000000000000000000100000000001001000010000000100000010010010100101100010000000000000000000000000000 +59.2 0.2 +71 100 +71.9 0.2 +73 0.2 +89 0.1 +98 0.1 +99.1 1.2 + +# SampleName = Carnitine +# InChI = InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +# InChIKey = PHIQHXFUZVPYII-ZCFIWIBFSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 87.53066000002718 +# MSLevel = MS2 +# IonizedPrecursorMass = 162.2 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010001010000100010001000100100000011001000001000001101000010110011111111110010000000000000000000000000000 +57.2 0.2 +60.2 89.6 +61.2 2.7 +85.1 8.3 +86.1 0.4 +87.2 0.1 +88.2 0.1 +91.1 0.2 +93.1 0.1 +102.2 32 +103.1 100 +104.1 3.9 +105.2 0.5 +106.1 0.1 +107.1 0.1 +115 0.2 +117.1 0.3 +118.1 1 +119.1 0.7 +121.1 0.3 +123.2 0.1 +126.1 0.2 +129.1 0.2 +130.1 0.1 +131 0.3 +132.1 0.3 +133.1 0.5 +134 0.2 +135.2 0.4 +143.1 0.4 +144 1.1 +145.1 0.4 +147.2 0.3 +149 0.2 +152.7 0.3 +162.2 3.3 +163.1 0.3 + +# SampleName = 3-(2-AMINOETHYL)-1H-INDOL-5-OL +# InChI = InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +# InChIKey = QZAYGJVTTNCVMB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.2390039999891087 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000111000001100001000110011000001110000100110011100010000011100111001101111011110011111000000000000000000000000000 +149.1 1.6 +160.1 100 +161 0.1 +167.7 0.6 +168.3 0.5 + +# SampleName = Glycylvaline +# InChI = InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = STKYPAFSDFAEPH-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -7.718307999994067 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.1 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100101000000010010000100010000011100001010011001000011000001100100010110101111111110010000000000000000000000000000 +72.2 0.7 +118.2 9.7 +129.1 100 +130.1 0.3 +157 52.7 +158.1 0.3 + +# SampleName = Creatine +# InChI = InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +# InChIKey = CVSVTCORWBXHQV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 23.24747200000843 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.1 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000000011000001110001001010000100010100000100100010011001000011000001100100000100101111111110010000000000000000000000000000 +73.2 0.2 +84.2 0.2 +85.2 0.3 +86.2 0.3 +87.1 0.3 +90.1 100 +91.1 2.6 +100.1 0.2 +103.1 0.1 +104.1 0.2 +105.1 0.2 +113.1 0.7 +114.1 3.5 +115.1 1.4 +132.1 3.7 +133.2 0.3 + +# SampleName = 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid +# InChI = InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16) +# InChIKey = WMCQWXZMVIETAO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 7.502388000006022 +# MSLevel = MS2 +# IonizedPrecursorMass = 239.1 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000000000010000011100001000000010001000101110100001001010011000110110001011011010110101101011000000000000000000000000000 +149.2 0.4 +151.2 1.3 +152.1 0.1 +176.2 0.2 +177.2 0.2 +178.2 0.5 +179.2 0.2 +183 0.1 +193.8 0.3 +195.1 100 +196.2 11.4 +207 0.1 +209 0.1 +220.4 0.2 +221.1 2.5 +222.3 0.6 +223.1 4 +224 0.2 +230.2 1 + +# SampleName = L-3-Methylhistidine +# InChI = InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 +# InChIKey = JDHILDINMRGULE-LURJTMIESA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 22.14940799998999 +# MSLevel = MS2 +# IonizedPrecursorMass = 168.1 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001010110011100001001011000000010000001100010001111001000010000010100101000101100111111111011000000000000000000000000000 +72.2 2.2 +95.2 0.4 +107.2 0.9 +117.2 0.1 +122.2 0.2 +123.2 0.2 +125.2 0.2 +135.1 0.1 +139.2 0.4 +149.1 0.3 +150.2 8.9 +151.1 100 +152.1 6.3 +168.1 3.2 +169.2 0.4 + +# SampleName = Octanoylcarnitine +# InChI = InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1 +# InChIKey = CXTATJFJDMJMIY-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 288.3 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000101110100011001011001000101111000011110011111111110010000000000000000000000000000 +85 56 +86 0.3 +109.1 0.9 +127.1 15 +128.1 0.1 +144.1 3 +145.2 0.5 +210.2 0.3 +210.8 1.3 +229.1 100 +230.2 1.3 + +# SampleName = Methionine +# InChI = InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +# InChIKey = FFEARJCKVFRZRR-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 156.22640799998067 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.2 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101101010000000010000001100110100011001000010000001100000001100101111111110010000000000000000000000000000 +57.2 0.3 +61 0.2 +62.3 0.2 +71.2 0.9 +75.2 8.3 +80 0.2 +82.1 0.6 +84.2 0.2 +85.1 0.6 +86.1 0.3 +87.1 0.9 +89.2 3.7 +92.1 0.5 +97.1 0.3 +98.2 0.8 +99.1 5.1 +100.1 100 +101.1 0.6 +102.2 0.5 +103.1 1.3 +104.2 1 +105.2 1.7 +107 0.2 +114 0.2 +115.2 1 +116.2 0.7 +119.1 0.3 +120.1 1.8 +121 0.9 +129.1 1.5 +129.8 0.6 +130.2 0.4 +133.2 0.5 +134.3 0.4 +147.9 0.6 +148.3 0.6 +149.2 0.3 + +# SampleName = Taurochenodeoxycholic acid +# InChI = InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 +# InChIKey = BHTRKEVKTKCXOH-BJLOMENOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 10.516839999979766 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.3 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +165.2 0.3 +178.1 1.8 +208.3 1.1 +234.2 1 +245.3 1 +258.4 0.2 +259.3 0.1 +261.2 2.2 +263.3 0.2 +275.4 0.2 +276.3 1.9 +277.4 0.2 +278.4 1.2 +286.1 0.3 +288.4 0.1 +290.3 2.9 +291.2 0.8 +292.4 3.7 +293.3 0.7 +295.1 0.2 +298.3 0.2 +299.3 1.5 +300.4 1 +301.4 2.6 +302.7 5.1 +304.3 0.9 +311.6 1.2 +312.3 0.4 +314.2 5.5 +315 3.2 +316.3 5.4 +317.6 2 +325.5 0.3 +326.4 0.2 +328.4 0.4 +330.3 8.1 +331.3 1.2 +335.2 0.2 +337.3 1.8 +339.4 0.9 +342.3 4.9 +343.5 3.4 +344.4 1.5 +345.3 1.3 +347.3 1.4 +349.2 0.1 +350.3 0.1 +352.4 1.6 +353.3 8.1 +354.4 4.8 +355.3 24.4 +356.3 6.8 +357.3 7.5 +358.4 1.4 +360.5 0.2 +361.1 0.3 +362.4 0.2 +364.2 0.1 +366.3 2.3 +367.4 1.2 +368.3 5.5 +369.7 2.6 +370.3 6.7 +371.3 5.6 +372.3 48.5 +373.4 26.1 +374.4 8.4 +375.4 3.8 +376.4 1.5 +378.5 2 +380.3 0.3 +381.4 0.1 +382.2 1.6 +384.3 14.2 +385.4 6.1 +386.3 83.5 +387.4 26.5 +388.3 0.4 +389.3 0.7 +390.3 1.7 +391.4 8 +392.1 2.3 +392.7 0.3 +394.4 0.1 +395.4 0.2 +396.3 19.3 +397.4 6 +398.4 20.6 +399.4 7.9 +400.4 0.5 +402.3 2.4 +403.6 4.4 +404.4 4 +405.3 1.1 +406.5 3 +408.2 0.2 +411.7 0.3 +412.4 0.6 +413.2 0.7 +414.3 100 +415.4 28.1 +416.4 52.6 +417.4 19.7 +426.4 0.8 +430.4 1.2 +431.2 1.1 +432.3 77.2 +433.4 23.4 +434.3 25.6 +435.4 6 +438.2 0.6 +454.1 0.1 +456.4 0.1 +466.4 0.5 +467.3 0.5 +468.1 2.6 +470.3 0.2 +471.2 0.5 +480.3 79.6 +481.3 25.9 +482.3 0.3 +483.6 0.3 +496.3 0.1 +498.3 76.1 +499.4 17.2 + +# SampleName = Xanthine +# InChI = InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) +# InChIKey = LRFVTYWOQMYALW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 59.298632000007956 +# MSLevel = MS2 +# IonizedPrecursorMass = 153.1 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000010000000000010000000001010110010000010010011110010001100010010001001110011100010000010100111000101100001101011111000000000000000000000000000 +56.3 0.3 +71.1 0.2 +81.2 0.4 +83.2 0.2 +86.2 1.6 +87.2 0.2 +89.2 0.1 +93.2 0.8 +95.2 1.8 +97.1 0.7 +100.2 0.4 +101.2 0.3 +102.2 0.2 +106.3 0.3 +107.1 6.2 +108.1 0.6 +109.2 3.8 +110.1 8.6 +111.1 1.9 +117.1 0.1 +120 0.2 +121.1 23.9 +122.1 0.7 +123.1 0.6 +124.2 0.9 +125.2 1.5 +126.2 0.2 +133 0.2 +133.4 0.2 +134.2 1.5 +135.1 46.9 +136.1 100 +137.1 6.8 +139 0.3 +152.3 0.3 +153 3.4 +154.1 5.3 +155.1 0.4 + +# SampleName = 1-Palmitoylglycerophosphocholine +# InChI = InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1 +# InChIKey = ASWBNKHCZGQVJV-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 496.4 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000001001010000000000110011101010000101010101101101110100011101011111000101111000011110011111111110010000000000000000000000000000 +184.1 34.8 +185.1 1.5 +258.2 0.5 +279 0.1 +297.2 0.2 +313.4 0.4 +314.4 0.4 +419.4 0.5 +433.3 0.1 +435.2 0.1 +463.9 0.2 +464.5 0.2 +478.4 100 +479.3 4.8 +486.7 0.2 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 123.58182000002671 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.2 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +84.2 0.2 +101.2 1.7 +130.1 100 +131.1 1.6 + +# SampleName = Leucine_Enkephalin +# InChI = InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40) +# InChIKey = URLZCHNOLZSCCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6654759998809823 +# MSLevel = MS2 +# IonizedPrecursorMass = 556.27724 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100001000001110010000100010000011110101010011011111011000001110111110111111111111111111000000000000000000000000000 +86.0967 5.70619 +91.0544 2.19336 +115.0506 3.3538 +119.0493 3.26878 +120.0808 100 +132.0988 4.22611 +136.0758 66.87136 +147.044 1.65801 +148.0759 9.08833 +165.1026 1.11006 +177.1026 24.70477 +193.0975 14.22768 +204.0665 1.49677 +205.0977 1.89576 +217.097 1.03968 +221.0916 47.88222 +233.0923 3.94111 +234.1241 2.95544 +238.1229 1.68635 +244.1074 1.27067 +278.1127 7.46654 +279.1694 1.82491 +295.1441 1.91308 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652800000210846 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.11822 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +179.0734 1.57499 +180.081 19.539 +181.0891 6.77613 +183.0686 1.31007 +194.0973 1.28134 +208.0759 21.01674 +209.0827 100 +222.0918 3.55226 +223.0997 2.86612 +224.1065 41.20619 + +# SampleName = Isoxsuprine +# InChI = InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 +# InChIKey = BMUKKTUHUDJSNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6604039999729139 +# MSLevel = MS2 +# IonizedPrecursorMass = 302.17573 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000010001101110100000010011100010000001100011110111111011111111111000000000000000000000000000 +58.0652 1.19559 +105.0705 1.16372 +107.05 8.55353 +133.0654 4.64179 +135.0809 14.44293 +148.0768 1.36856 +149.0847 4.53827 +150.0919 20.37864 +151.0763 1.82539 +152.1075 2.38845 +190.1234 6.34432 +284.1634 100 +302.175 1.16017 + +# SampleName = Fenoterol +# InChI = InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 +# InChIKey = LSLYOANBFKQKPT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.665847999982816 +# MSLevel = MS2 +# IonizedPrecursorMass = 304.15500 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100000010000010000100010000001110110000010011101011000001110011110101111011111111111000000000000000000000000000 +77.0394 1.05597 +107.0495 100 +125.0594 3.0959 +135.0806 20.61319 +152.0717 5.75758 + +# SampleName = Gallamine +# InChI = InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3 +# InChIKey = OZLPUNFFCJDMJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2.3119597278196125 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.47141 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001000000000000110010000010000100000001101111010100010001101001000001001111011111011011111111111000000000000000000000000000 +56.0488 1.00792 +58.064 18.56238 +72.0804 1.68524 +77.0383 1.33502 +86.0963 100 +87.0994 5.54465 +100.1131 1.38315 + +# SampleName = Ergocristine +# InChI = InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41) +# InChIKey = HEFIYUQVAZFDEE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646519998412259 +# MSLevel = MS2 +# IonizedPrecursorMass = 610.30306 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000010010000000000000000000000010000001000000011000001011101110010110011111011111110001100011100111111111011111010100111111111111111111111111111111000000000000000000000000000 +70.0648 2.07505 +83.0496 2.59042 +91.0542 7.32595 +120.0801 1.58454 +152.0623 1.09155 +154.0655 3.03797 +167.0724 6.28052 +168.0802 3.54543 +178.064 2.11799 +180.08 21.0217 +181.0869 5.30741 +182.0952 5.17405 +187.1219 5.84426 +190.0637 1.90099 +191.0724 12.69213 +192.0798 33.02441 +193.0838 3.13178 +194.0952 8.7613 +197.1059 5.06103 +206.0754 3.98734 +207.0768 11.53933 +208.0774 81.78119 +209.0891 5.47468 +215.1169 10.25995 +219.0767 2.49548 +220.0963 2.934 +221.1056 39.72649 +222.1112 2.71474 +223.121 100 +224.1295 6.12229 +225.1009 9.92767 +234.0961 3.81329 +237.0998 1.06487 +243.1103 9.50949 +245.1255 3.20411 +249.136 5.4679 +251.1138 2.5859 +259.1207 2.4514 +261.1362 3.21881 +268.1423 3.59516 +277.1311 23.8698 +305.1266 9.4349 +320.1732 1.16071 +325.1529 1.56985 + +# SampleName = Hydroxybutorphanol +# InChI = InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2 +# InChIKey = NCMXKIHJYUFTRL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602120000707146 +# MSLevel = MS2 +# IonizedPrecursorMass = 344.22268 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000010000000000000000000000000000000000000000000000000000001000000001000000000110001100010010110011000001110000100110001111011000011100011111101011011111011111000000000000000000000000000 +326.2117 1.62093 +344.2216 100 + +# SampleName = Cromolyn +# InChI = InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) +# InChIKey = IMZMKUWMOSJXDT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6626680000181295 +# MSLevel = MS2 +# IonizedPrecursorMass = 469.07720 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010000000011010011000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +57.0332 2.36305 +121.0649 1.10214 +131.0499 1.0195 +147.0443 3.28691 +149.0593 2.24234 +163.0389 1.77159 +171.0438 1.47725 +173.0591 1.66574 +175.0396 1.11049 +205.0486 2.13928 +206.0208 2.72888 +207.0276 100 +217.0479 8.78737 +219.0268 2.33798 +233.0438 5.11885 +245.0427 60.84494 +263.0545 6.20427 + +# SampleName = Gallamine +# InChI = InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3 +# InChIKey = OZLPUNFFCJDMJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2.3119597278196125 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.47141 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001000000000000110010000010000100000001101111010100010001101001000001001111011111011011111111111000000000000000000000000000 +58.0641 9.02238 +72.0799 1.69973 +86.0957 100 +87.0998 5.98953 +100.1124 3.42009 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 +# InChIKey = HVYWMOMLDIMFJA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6679080000822069 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.36281 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +331.1329 16.13098 +346.2483 2.40984 +369.2455 1.51803 +369.3449 5.55002 +387.1943 100 +387.3412 18.99804 + +# SampleName = Hematoporphyrin_I +# InChI = InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13- +# InChIKey = KFKRXESVMDBTNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590639999330961 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.28707 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000010000000001100010010000001000001101010011001000100010101111011000011000110111101011111110111101111011000000000000000000000000000 +599.2862 100 + +# SampleName = Etamiphylline +# InChI = InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3 +# InChIKey = AWKLBIOQCIORSB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590879999635035 +# MSLevel = MS2 +# IonizedPrecursorMass = 280.17746 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010110010011011110110001101011101011101110000101000001111001111001111001111011111111000000000000000000000000000 +207.0886 2.03029 +280.174 100 + +# SampleName = Hematoporphyrin_I +# InChI = InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13- +# InChIKey = KFKRXESVMDBTNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590639999330961 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.28707 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000010000000001100010010000001000001101010011001000100010101111011000011000110111101011111110111101111011000000000000000000000000000 +437.2175 1.22271 +451.2167 1.87336 +452.2199 6.66376 +467.2207 1.37555 +478.2419 1.82096 +493.2161 1.01124 +495.2401 3.9476 +496.2466 10.21834 +511.2354 28.06769 +522.2596 1.86354 +526.2523 1.26856 +537.2482 10.74563 +539.2391 4.6048 +540.2684 14.4214 +554.257 1.09607 +555.2602 53.96288 +581.278 12.03057 +584.2629 1.72817 +599.2864 100 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.0896599999909995 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.15215 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +261 33.852684 +316 4.450147 +318 100 +344 3.636647 +362 22.374401 + +# SampleName = 2-(Perfluorooctyl)ethanol +# InChI = InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2 +# InChIKey = JJUBFBTUBACDHW-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -1.0985200000845907 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.99852 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000100000000000000000000010110100100000100000001000001010001100000001000001010100000010000000000000000000000000000 +317 3.574426 +355 19.332998 +375 3.234644 +383 10.747129 +403 100 +423 22.626702 +463 3.322183 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.0896599999909995 +# MSLevel = MS2 +# IonizedPrecursorMass = 362.15215 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +58 16.581017 +70 26.583404 +72 10.7239 +122 12.14567 +150 17.58644 +158 9.65954 +160 6.45046 +165 6.602497 +171 12.702424 +178 23.601925 +179 49.707252 +180 10.165952 +188 10.024696 +191 7.59093 +192 14.198585 +193 27.410031 +194 23.366355 +199 16.012552 +200 6.219583 +201 7.318044 +202 6.746322 +203 14.122253 +204 14.831287 +205 77.01484 +218 9.30207 +219 60.341492 +220 8.711235 +221 75.745855 +231 8.264731 +233 10.689071 +245 9.581387 +247 10.744166 +261 100 +301 6.48723 + +# SampleName = 4-HYDROXY-3-METHOXYBENZALDEHYDE +# InChI = InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 +# InChIKey = MWOOGOJBHIARFG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.03188400000908587 +# MSLevel = MS2 +# IonizedPrecursorMass = 151.0401 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000001000000000000000000110000000000001100000000000100011010001010100101101111000000000000000000000000000 +107.0504 0.147623 +108.0218 0.551312 +109.0297 0.109127 +123.0453 0.138802 +136.0166 93.056462 +151.0401 100 + +# SampleName = Alanylalanine +# InChI = InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1 +# InChIKey = DEFJQIDDEAULHB-IMJSIDKUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.01624399999400339 +# MSLevel = MS2 +# IonizedPrecursorMass = 159.0775 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001100001000000010010000000000000010100001010011001000010000000100100010110100101111110010000000000000000000000000000 +87.0565 1.506899 +88.0405 17.257485 +98.0612 1.027253 +99.0564 0.189642 +113.0722 0.147886 +115.0877 14.762415 +141.067 0.276882 +159.0775 100 + +# SampleName = GUANINE +# InChI = InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +# InChIKey = UYTPUPDQBNUYGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.014220000025488844 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.0567 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010000000010011110010001100010000001011110001100010101010100111000101100001110011111000000000000000000000000000 +109.0506 1.424228 +110.0346 9.227937 +128.0452 1.097696 +134.0459 0.942211 +135.0298 24.97083 +136.0137 0.29042 +152.0562 100 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.028659999998126295 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.0499 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +111.0077 1.880217 +121.0282 2.882255 +137.0234 5.836847 +153.0182 8.024219 +165.0184 3.824204 +201.0547 2.086532 +229.0498 10.51673 +230.0539 0.942353 +247.0597 3.083 +257.0449 7.735886 +274.0464 2.910575 +285.0396 4.192362 +303.05 100 + +# SampleName = 1-Stearoylglycerophosphocholine +# InChI = InChI=1S/C26H55NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3,(H,30,31)/t25-/m1/s1 +# InChIKey = ARQYPVZFUYHQFR-RUZDIDTESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 524.4 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001000000000000000000001001010000000000110011101010000101010101101101110100011101011111000101111000011110011111111110010000000000000000000000000000 +166.1 0.1 +184.1 30.7 +185.1 0.5 +258.2 0.6 +299.4 0.2 +327.3 0.1 +341.4 0.4 +421.2 0.1 +447.3 0.3 +479.4 0.2 +506.4 100 +507.4 5.8 +560.7 0.2 + +# SampleName = OCTANOIC ACID +# InChI = InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) +# InChIKey = WWZKQHOCKIZLMA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 92.24624799998082 +# MSLevel = MS2 +# IonizedPrecursorMass = 143.2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +125.2 0.4 +143.1 100 +144.2 11.1 + +# SampleName = gamma-Glutamylglutamine +# InChI = InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1 +# InChIKey = JBFYFLXEJFQWMU-WDSKDSINSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -19.011263999971106 +# MSLevel = MS2 +# IonizedPrecursorMass = 276.1 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001010011000100110100011100100111111010010000000000000000000000000000 +84.1 1.7 +101.1 1.1 +102.2 0.2 +130.1 36.2 +131.1 0.4 +147.1 100 +148.1 0.8 +160.7 0.1 +213.1 0.9 +218.6 0.4 +240 0.2 +241.1 0.9 +258.1 0.5 +259.1 2.7 + +# SampleName = Indolelactic acid +# InChI = InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) +# InChIKey = XGILAAMKEQUXLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 18.830788000030907 +# MSLevel = MS2 +# IonizedPrecursorMass = 206.1 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000001001000000010000001100001000010011000000100000000111011000011000010100001010101110111101011111000000000000000000000000000 +87.2 0.3 +118.1 4.4 +119.2 0.3 +130.1 7 +131.2 0.6 +132.2 0.2 +144.2 0.8 +146.1 3.7 +147.2 0.3 +149.1 0.2 +160.1 65.2 +161.1 3 +170.1 3.9 +171.2 0.4 +174.1 0.4 +187.2 0.5 +188.1 100 +189.1 5.3 +206.1 0.2 + +# SampleName = 3-(3-INDOLYL)-PROPIONIC ACID +# InChI = InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) +# InChIKey = GOLXRNDWAUTYKT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 13.745408000005455 +# MSLevel = MS2 +# IonizedPrecursorMass = 190.1 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000100111011000011000010100001001101100111101011111000000000000000000000000000 +130.1 98.6 +131.1 2.9 +172 100 +173.1 2.5 + +# SampleName = L-5-Oxoproline +# InChI = InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = ODHCTXKNWHHXJC-VKHMYHEASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 50.13091600002895 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000010000001110011000000010000011100001110101001110011000010100010011001000111111010011000000000000000000000000000 +56.2 2.2 +57.2 0.1 +59.3 0.2 +69.2 0.2 +70.2 0.1 +71.2 0.1 +74.2 1.7 +84.1 100 +85.1 1.7 +87.1 0.6 +97.1 0.2 +101.3 0.2 +102.1 2.8 +109.1 0.1 +111.1 1.5 +112.2 0.4 +130.1 1 + +# SampleName = Myristate +# InChI = InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) +# InChIKey = TUNFSRHWOTWDNC-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 98.34586400000944 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.3 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +183.1 0.4 +209.2 3.4 +210.2 0.3 +224.8 0.2 +227.2 100 +228.3 60.8 + +# SampleName = Inosine +# InChI = InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +# InChIKey = UGQMRVRMYYASKQ-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 126.50651600000629 +# MSLevel = MS2 +# IonizedPrecursorMass = 267.2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110110100011110011110010001000110110001001110011100011100011110111010101011011111011111000000000000000000000000000 +92.2 0.6 +108.1 0.2 +135.1 100 +136.1 6.5 +149.2 0.2 +177.1 0.5 +205 0.2 +222.1 0.2 +223 0.8 +224.1 0.2 +249.1 0.3 +267.1 0.2 + +# SampleName = D-2-Aminobutyrate +# InChI = InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 +# InChIKey = QWCKQJZIFLGMSD-GSVOUGTGSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 29.395471999990264 +# MSLevel = MS2 +# IonizedPrecursorMass = 104.1 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001101000000011001000010000000100000000100100111111110010000000000000000000000000000 +58.1 100 +59.1 0.1 +75.5 0.1 +104.1 0.3 + +# SampleName = p-Cresol sulfate +# InChI = InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10) +# InChIKey = WGNAKZGUSRVWRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 92.94626400000539 +# MSLevel = MS2 +# IonizedPrecursorMass = 187.1 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001000000100101100000101000100000000000000100000000000001000100000110000000000101100100000100110011010101010000101101111000000000000000000000000000 +80.1 67.5 +81.1 59.4 +82.2 0.5 +91.2 0.3 +92.2 0.1 +93.2 0.2 +107.1 100 +108.2 3.8 +118.2 0.1 +119.1 0.1 +123.1 0.4 +124.2 0.5 +125.3 0.4 +128.3 0.2 +136.1 0.3 +143 0.3 +147 0.3 +148.1 0.2 +154.2 0.1 +155 0.6 +156.1 0.1 +157 1.1 +158 0.3 +161.4 0.5 +164.2 0.7 +164.7 0.5 +165.3 0.4 +167.1 0.2 +168.1 0.3 +169.1 1 +170.2 0.1 +171.1 0.3 +173.2 0.8 +174.1 0.4 +177.2 0.2 +179 0.2 +186.5 0.1 +187.1 15.7 +188.1 2.9 +191 0.1 +291.9 0.4 + +# SampleName = HEXANOIC ACID +# InChI = InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) +# InChIKey = FUZZWVXGSFPDMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 123.54637600000729 +# MSLevel = MS2 +# IonizedPrecursorMass = 115.2 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001001001000000100000001000000110101100010000000000000000000000000000 +58.1 0.6 +59.2 0.8 +71.1 63.1 +71.7 0.3 +72.2 0.6 +82.3 0.4 +83.1 0.3 +85.1 1.5 +86.2 0.8 +87.2 1.5 +88.2 1.3 +96.3 0.3 +97.2 3 +98.1 0.9 +100.4 0.6 +101.3 0.4 +115.2 100 +116.2 2.8 + +# SampleName = 1-Linoleoylglycerol +# InChI = InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9- +# InChIKey = WECGLUPZRHILCT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.2 +# NumPeaks = 31 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000100000100000011000000001000010001100101110100001001011011000001110000011000011110101100010000000000000000000000000000 +83.3 0.6 +95.2 0.8 +96.1 0.3 +97.3 0.6 +107.2 0.9 +109 0.5 +111 0.5 +121 1 +123.2 1.7 +137 0.4 +138.3 0.5 +141.1 0.6 +147.1 0.4 +154.7 0.4 +195.3 0.5 +197.1 0.4 +205.2 0.9 +206.5 1.3 +207.2 0.8 +219.2 0.5 +226.3 0.5 +233.1 0.4 +243.3 3.4 +244.3 1.1 +245.5 0.3 +259.3 7.3 +261.2 100 +262.3 17.8 +265.3 0.6 +279.3 2.8 +280.3 1.2 + +# SampleName = gamma-Glutamylphenylalanine +# InChI = InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 +# InChIKey = XHHOHZPNYFQJKL-QWRGUYRKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -28.847675999998046 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.1 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000000010000011100001110011001010011000100110101011101100111111011111000000000000000000000000000 +93.2 0.2 +103.2 0.3 +120.1 23.8 +121.2 0.9 +130.2 0.2 +131.2 0.4 +148 0.2 +148.5 0.4 +149.1 0.8 +150.1 0.2 +166.1 100 +167.2 4.2 +186.2 0.2 +232.1 1.5 +233 0.1 +249.1 0.3 +259.2 0.3 +260.2 0.2 +263.1 0.2 +277.1 2 +278.1 7.8 +279.2 0.7 + +# SampleName = Creatinine +# InChI = InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +# InChIKey = DDRJAANPRJIHGJ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -125.0996879999775 +# MSLevel = MS2 +# IonizedPrecursorMass = 227.0 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000000000000000000010000000000000000000001011100010110001111011100100010100011100101011110001100011100011100110000101101011110110011000000000000000000000000000 +86.1 0.2 +114.1 100 +114.9 0.2 + +# SampleName = Palmitoylcarnitine +# InChI = InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1 +# InChIKey = XOMRRQXKHMYMOC-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.4 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000101110100011001011001000101111000011110011111111110010000000000000000000000000000 +123.2 1.9 +124.4 0.5 +125.2 0.9 +137.2 1.7 +138.1 0.2 +139.1 0.4 +144.1 4.4 +145.1 0.2 +150.2 0.1 +151.2 0.8 +152.2 0.1 +154.4 0.3 +157.2 0.1 +159 0.1 +165.2 1.2 +166.3 0.1 +169.4 0.2 +171.3 0.2 +173.3 0.1 +177.5 0.2 +179.2 0.3 +185.1 0.1 +187.6 0.2 +215 0.2 +221.2 1.6 +222.3 0.2 +239.1 30.4 +240.2 2.4 +249.4 0.2 +257.3 3.3 +258.3 0.5 +271.3 0.2 +281.3 0.2 +285.2 0.3 +289.9 0.2 +299.1 0.6 +310.5 0.3 +321.5 0.1 +322.4 0.4 +341.2 100 +342.2 10.5 +355.3 0.5 +356.3 0.1 +367 0.1 +376.4 0.3 +381.2 0.2 +382.5 0.2 + +# SampleName = Pantothenate +# InChI = InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 +# InChIKey = GHOKWGTUZJEAQD-ZETCQYMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 96.60335599997438 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001010001000100000011110010100100010000111100101110001001000011000001110000011010011111111110010000000000000000000000000000 +71.2 0.9 +88.1 100 +89.2 0.5 +146.1 11.1 +147.1 0.2 +173.2 0.2 + +# SampleName = Sebacate +# InChI = InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) +# InChIKey = CXMXRPHRNRROMY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 86.76694399997587 +# MSLevel = MS2 +# IonizedPrecursorMass = 201.2 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010000000100000100001001011011000100110000011000000110101000010000000000000000000000000000 +111.3 0.2 +139.2 100 +140.2 2.5 +157.2 0.3 +183.1 56.8 +184.2 1.6 +201.2 0.4 + +# SampleName = STEARIC ACID +# InChI = InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) +# InChIKey = QIQXTHQIDYTFRH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 135.74560799997926 +# MSLevel = MS2 +# IonizedPrecursorMass = 283.4 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +169 0.2 +213.2 0.6 +214.3 0.3 +225.1 0.3 +226.5 0.4 +239.5 0.5 +242.2 0.2 +243 3.6 +251.2 0.3 +253.9 0.5 +255.1 0.3 +265.3 84.6 +265.9 0.9 +266.4 12.3 +283.3 100 +284.4 37.6 + +# SampleName = L-(-)-Phenylalanine +# InChI = InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +# InChIKey = COLNVLDHVKWLRT-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 13.745408000005455 +# MSLevel = MS2 +# IonizedPrecursorMass = 166.1 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001000010000000010000001100000000011001000010000000100001000101100111111011111000000000000000000000000000 +120.1 100 +121.1 1.2 +131.1 0.3 +133 0.2 +148.1 0.5 +149 4.1 +150.1 0.1 + +# SampleName = Docosapentaenoic acid (22:5(n-3)) +# InChI = InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15- +# InChIKey = YUFFSWGQGVEMMI-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 151.39567199997828 +# MSLevel = MS2 +# IonizedPrecursorMass = 329.4 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011001000000100000001000000110101100010000000000000000000000000000 +117.2 0.2 +133.2 0.3 +163.2 0.1 +169.2 0.1 +177.2 0.2 +179.3 0.3 +191.3 0.6 +193.2 0.5 +205.3 1.1 +217.3 0.2 +219.3 0.4 +223.3 0.2 +231.3 9.5 +232.3 0.2 +233.2 0.2 +245.2 0.2 +251.3 3.6 +259.3 0.2 +273.4 0.2 +283.4 0.1 +285.3 100 +286.3 2.4 +293.3 0.8 +294.3 0.2 +310.6 0.2 +311.3 5.3 +312.3 0.9 + +# SampleName = CHOLIC ACID +# InChI = InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +# InChIKey = BHQCQFFYRZLCQQ-OELDTZBJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 119.70161999994389 +# MSLevel = MS2 +# IonizedPrecursorMass = 407.4 +# NumPeaks = 99 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +179.2 0.1 +193.3 1.1 +194.2 0.2 +195.3 0.5 +196.3 0.2 +203.2 0.3 +205.3 1.1 +206.3 0.2 +207.3 0.5 +208.4 0.2 +215.3 0.3 +217.2 0.4 +219.2 0.3 +221.3 0.2 +223.3 0.3 +225.4 0.3 +229.3 0.3 +231.3 0.5 +232.2 0.2 +233.3 1.5 +234.3 0.4 +241.2 0.3 +243.2 0.3 +244.3 0.3 +245.3 0.2 +249.3 1.1 +250.4 0.2 +251.3 9.8 +252.3 1.3 +253.4 0.1 +255.3 0.2 +257.4 0.1 +259.3 0.2 +261.4 0.3 +269.3 0.6 +271.3 0.4 +273.4 0.1 +277.3 0.1 +283.4 0.2 +284.4 0.2 +285.4 0.2 +286.3 0.1 +287.3 0.5 +289.3 25.1 +290.3 4.7 +291.3 0.2 +297.4 0.3 +299.3 0.5 +300.4 0.3 +301.3 0.2 +307.4 0.2 +309.3 0.7 +310.3 0.1 +311.3 0.2 +313.3 0.4 +314.4 0.1 +315.4 0.9 +316.4 0.2 +317.4 0.3 +318.3 0.3 +319.3 0.2 +320.3 0.2 +323.3 2.3 +324.4 0.6 +325.3 13 +326.4 3.5 +327.3 15.7 +328.3 3.7 +333.3 1.3 +334.6 0.9 +335.3 1.3 +336.4 0.4 +337.3 0.2 +341.3 5.3 +343.3 100 +344.3 25.3 +345.3 81.2 +346.4 19.4 +351.3 2 +352.4 0.8 +353.3 22.9 +354.3 6 +359.2 0.2 +360.1 0.2 +361.3 1.6 +363 4.4 +364.1 0.6 +369.3 1.2 +370.4 0.6 +371.3 13.1 +372.3 3.1 +376.7 0.2 +377.1 0.2 +385.4 0.1 +387.3 2 +388.4 1 +389.3 6.5 +390.3 1.7 +407.3 0.2 + +# SampleName = Kynurenine +# InChI = InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 +# InChIKey = YGPSJZOEDVAXAB-QMMMGPOBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 7.9317560000049525 +# MSLevel = MS2 +# IonizedPrecursorMass = 209.1 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010100000010000001100000000011001000011101100100101010101110111111011111000000000000000000000000000 +94.2 1.7 +136.2 1 +163.1 2.6 +164.2 0.1 +174.2 0.1 +191 0.5 +192.1 100 +193.1 0.2 + +# SampleName = Ursodeoxycholic acid +# InChI = InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 +# InChIKey = RUDATBOHQWOJDD-UZVSRGJWSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 14.616240000009384 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.3 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +127.2 1.7 +143.1 1.3 +182.2 1.8 +189.3 2 +205.3 2.3 +214.1 2.7 +219.3 2.2 +229.3 3.1 +233.4 4.1 +235.5 1.5 +236.4 0.9 +239.2 1.3 +243.1 1.8 +257.1 1.7 +259 0.3 +269.5 2 +273.3 1.1 +274.4 1 +276.3 0.9 +283 3.6 +286.2 2.7 +290.2 0.1 +293.2 7.9 +311.3 3.3 +317.5 0.5 +324.8 3 +326.4 1.2 +327.4 0.9 +328.5 0.1 +337.3 0.6 +343.4 1.6 +344.4 0.2 +345.5 0.3 +346.4 0.5 +347 0.3 +347.5 3.9 +353.4 0.6 +354.3 0.8 +355.4 10.4 +356.4 1.2 +360.1 0.1 +360.9 0.2 +363.3 1.4 +364.3 1.2 +365.1 0.3 +370.8 5.5 +371.3 2 +373.3 100 +374.3 28.3 +375.4 0.2 +391.3 2.3 +392.4 0.6 + +# SampleName = 1,7-Dimethylxanthine +# InChI = InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) +# InChIKey = QUNWUDVFRNGTCO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 127.99850400000423 +# MSLevel = MS2 +# IonizedPrecursorMass = 181.2 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001011110010100010011011110010001100010100001011110001100000001010100111000111000101111111111000000000000000000000000000 +105.2 0.2 +112.3 0.2 +121.2 0.2 +122 0.1 +123.1 0.6 +124.1 100 +125.1 6.4 +133.3 0.1 +134.2 0.2 +135.2 0.3 +138.2 0.1 +139.1 0.2 +142.1 2.7 +143.1 0.2 +148.1 0.4 +149 6.4 +149.9 0.3 +151.1 0.2 +152.1 0.3 +153.2 0.2 +162.1 0.2 +163.1 10 +164.2 0.7 +165.2 0.2 +166.1 0.2 +181.1 39.3 +182.2 4.4 + +# SampleName = gamma-Glutamylleucine +# InChI = InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 +# InChIKey = MYFMARDICOWMQP-YUMQZZPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 55.50226000002567 +# MSLevel = MS2 +# IonizedPrecursorMass = 261.2 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001000001000001110010000000010000011100101110011001010011000100110100011110100111111110010000000000000000000000000000 +86.2 21.9 +87.2 0.2 +130.1 1 +132.1 100 +133.2 0.6 +148.1 0.8 +198.1 5.5 +215.1 0.6 +225.2 0.6 +243.1 5.7 +244.1 28.8 +245.2 0.4 + +# SampleName = 2-Arachidonoyl glycerol +# InChI = InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- +# InChIKey = RCRCTBLIHCHWDZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -169.73369599998023 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.1 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000001000100000100000011000000001000000001100101110100001001011011000001110000011000011110101100010000000000000000000000000000 +258.1 0.6 +259.2 100 +260.4 1.2 +273.3 0.6 +285.2 26.2 +286.3 0.4 +301.3 0.4 +303.2 52.4 +303.9 0.3 +304.3 0.1 +307.3 0.1 +333.2 0.1 +345.3 0.2 +359.5 0.2 + +# SampleName = Cotinine +# InChI = InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 +# InChIKey = UIKROCXWUNQSPJ-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -2.2390039999891087 +# MSLevel = MS2 +# IonizedPrecursorMass = 177.1 +# NumPeaks = 44 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000010010000000001000010010100000011001010000000001011100011101110000110001000010000111001101000111010111111000000000000000000000000000 +56.2 0.5 +60.2 0.5 +68.1 0.7 +69.2 0.3 +70.2 1 +71.3 0.2 +80.1 64.6 +81.2 3.5 +82.2 0.3 +84.2 0.2 +94.2 1.3 +95.2 0.2 +98.1 71.7 +99.1 4.4 +103 0.6 +106.2 0.3 +108.1 0.2 +110.1 0.6 +118.2 12 +119.2 2.3 +120.1 3.4 +121.2 0.4 +122.2 0.2 +130.1 0.6 +131.1 0.3 +132.1 0.6 +133.1 0.3 +134.1 0.8 +135.2 0.6 +136.2 0.5 +144.1 0.1 +146.1 100 +147.1 10.4 +148.1 3.8 +149.1 35 +150.1 2.6 +158.1 0.4 +159.1 3.7 +160.1 3.1 +161.2 0.6 +162.1 0.3 +163.1 0.2 +177.1 86.8 +178.1 13.8 + +# SampleName = cis-Aconitate +# InChI = InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H +# InChIKey = GTZCVFVGUGFEME-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 18 +# MassError = -50.260911999998825 +# MSLevel = MS2 +# IonizedPrecursorMass = 192.0 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000100000000000001100000001000010000000100000000001001000011000100110000010000000110101000010000000000000000000000000000 +157 2 +173.2 0.2 +175 100 + +# SampleName = His +# InChI = InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +# InChIKey = HNDVDQJCIGZPNO-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 37.79947199998901 +# MSLevel = MS2 +# IonizedPrecursorMass = 154.1 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000010000000001010110011000001000011000000010000001100000001111001000010000010100101000101100111111011011000000000000000000000000000 +66.3 0.3 +67.2 0.3 +69.1 0.5 +72.2 3 +81.2 0.8 +91.2 0.1 +92.2 0.9 +93.2 9.3 +94.2 0.5 +105.2 0.2 +106.2 0.1 +107.2 0.3 +108.2 5.4 +109.1 10.2 +110.2 12.5 +111.2 2.8 +112.2 0.2 +118.1 6.2 +119.1 0.3 +121.2 0.4 +122.1 5.9 +123.3 0.3 +125.2 4.2 +126.2 0.5 +127.2 0.1 +135.2 1.1 +136.1 91.2 +137.1 100 +138.1 3.6 +153.1 0.8 +154.1 7.4 +155.2 0.7 + +# SampleName = Decanoylcarnitine +# InChI = InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/p+1 +# InChIKey = LZOSYCMHQXPBFU-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 316.3 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000101110100011001011001000101111000011110011111111110010000000000000000000000000000 +95.1 1.9 +137.2 1 +144.1 3.5 +155.1 22.9 +156.2 0.3 +173.2 1.3 +237.7 0.2 +238.6 0.8 +239.3 1 +257.2 100 +258.2 2 + +# SampleName = Citramalic acid +# InChI = InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) +# InChIKey = XFTRTWQBIOMVPK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 70.1026440000021 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.1 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +57.2 6.9 +59.2 0.2 +85.1 100 +87.1 79.1 +88.1 1 +101.1 33.8 +102.1 1.1 +103.1 7.7 +104.2 0.1 +105 0.1 +128.1 42.7 +129.1 99.9 +130.1 2.6 +147.1 1.1 + +# SampleName = Glycocholate +# InChI = InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 +# InChIKey = RFDAIACWWDREDC-FRVQLJSFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 98.23790399991594 +# MSLevel = MS2 +# IonizedPrecursorMass = 464.4 +# NumPeaks = 63 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +153.1 0.3 +207.2 0.1 +217.3 0.9 +233.3 0.8 +262.4 0.1 +263.2 0.1 +288.3 0.4 +300.2 0.4 +303.5 0.1 +315.1 0.1 +323.5 0.2 +325.3 0.3 +335.4 0.3 +338.4 0.3 +340.6 0.5 +343.5 0.2 +346.4 0.3 +351.4 0.8 +353.3 0.8 +354.4 0.9 +356.4 0.2 +358.5 0.1 +361.2 0.1 +364.5 0.3 +365.2 0.3 +365.6 0.7 +366.3 0.6 +367.4 0.3 +368.4 0.3 +369.4 0.4 +371.4 0.4 +372.3 0.3 +380.4 0.7 +382.5 1.4 +383.4 0.3 +384.4 3.8 +385.4 0.7 +389.2 0.2 +391.3 0.1 +392.6 0.2 +398.4 0.4 +399.3 0.2 +400.4 10.6 +401.3 6.5 +402.4 100 +403.4 30.8 +407.4 0.2 +408.5 0.7 +410.3 0.3 +416.5 0.2 +418.4 1 +419.3 0.3 +419.8 3.2 +420.4 18.4 +421.4 4.3 +431.1 0.6 +433.1 0.2 +444.8 0.2 +446.4 27.2 +447.4 7.3 +448 0.2 +462.3 0.8 +465.3 0.2 + +# SampleName = PALMITIC ACID +# InChI = InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) +# InChIKey = IPCSVZSSVZVIGE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 67.0457360000114 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.3 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +145.4 0.1 +155.2 0.2 +193.2 0.2 +195.1 0.2 +210.6 0.1 +225.9 0.2 +234.5 0.2 +237.3 22.5 +238.4 7.6 +239.4 0.1 +254.7 0.8 +255.3 100 +256.3 53.6 + +# SampleName = Hydrocortisone +# InChI = InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +# InChIKey = JYGXADMDTFJGBT-VWUMJDOOSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -202.04805999998143 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.0 +# NumPeaks = 202 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +106.9 2 +119.5 0.4 +121.2 1.6 +123.2 2.5 +125.2 1.9 +129 0.8 +133.4 1.3 +135.1 2 +137.1 2.3 +138.8 0.9 +145.3 0.4 +146 0.7 +147.2 2.3 +149.3 0.7 +153.3 1.4 +157.2 0.7 +159.1 1.6 +161.3 2.3 +162 0.5 +163.2 2.4 +166 0.3 +167.1 2.2 +168.8 0.7 +171.1 1.2 +171.5 0.3 +173.1 2.8 +173.8 1.7 +175.2 0.5 +176.2 0.7 +177.2 2 +178.2 0.9 +179.1 0.4 +181.2 1.1 +182 0.3 +184.2 0.7 +185.2 1.3 +187.2 1.5 +189.2 5.8 +190.3 0.6 +191.3 3.4 +192.1 1.5 +193.2 0.7 +194 0.5 +197.2 0.5 +199.3 1.3 +201.2 2.9 +202.3 2.6 +203.1 5.5 +204.1 2.5 +205 0.4 +205.4 2.5 +206.2 0.7 +207.1 0.3 +209.2 2.4 +211.2 2.4 +212.1 0.6 +212.9 1 +213.4 2.6 +215.1 1.4 +217.1 2.2 +218.1 0.5 +219.3 4.3 +220.8 1.9 +221.9 0.5 +224.2 0.2 +225.3 4.3 +227.2 4.1 +228.3 1.4 +228.8 4.7 +229.2 4 +230.4 1.1 +231.3 0.8 +233.3 0.7 +234.3 0.4 +235.2 1.1 +238.4 1.5 +239.3 1.9 +241.2 1.9 +242.2 0.4 +243.1 4.4 +244 0.7 +245.3 9.8 +246 1.9 +247.3 2.6 +248.3 0.7 +248.9 0.6 +249.3 0.8 +251.5 0.9 +252.1 2.2 +253.2 1.7 +254.2 1.6 +255.1 3.5 +255.5 1.1 +256.3 2.5 +256.7 1 +257.2 4 +258.1 1.4 +259.3 2.8 +260.3 1.1 +261.3 2.5 +262.2 1.4 +262.6 4.4 +263.2 3.8 +263.8 0.5 +264.5 1 +265.9 0.5 +266.3 0.7 +267.3 1.9 +268.1 2 +269.1 2.3 +270.3 1.7 +271.2 5.6 +272.4 5.1 +273.2 12.2 +274.3 1.2 +275.1 0.8 +275.7 0.5 +276.2 1.2 +277.1 1.1 +277.7 0.2 +278.2 0.4 +279.3 1.6 +279.8 0.5 +280.3 1.3 +280.9 0.8 +281.3 2.4 +282.1 0.9 +283.1 1.4 +284.2 2.2 +285.1 3.5 +287.2 1.8 +288.2 0.4 +288.7 0.8 +289.3 52.1 +290.1 0.4 +291.1 26.3 +292.3 7.3 +293 1.9 +294 0.5 +295 3.8 +295.4 4.3 +296.5 1.1 +297.2 2.1 +298.1 1.9 +299.2 61.7 +300.2 13.8 +301.3 2.9 +302.3 0.7 +302.8 2.9 +303.3 0.6 +304.2 1.4 +305 0.7 +307.1 0.4 +312.3 0.3 +313 1.7 +313.4 3.3 +314.5 6.3 +315.2 37.3 +316.2 8.6 +317.2 77.1 +317.9 0.2 +318.3 4.3 +319.1 0.4 +320.8 0.4 +321.2 1 +322.3 1.7 +324 0.5 +324.4 0.8 +325.3 0.8 +325.7 0.8 +326.1 0.5 +327.4 0.9 +328.1 1.7 +328.5 0.8 +329.3 0.8 +330 1.4 +331.2 100 +331.9 1 +332.6 1.7 +333.2 14.2 +334.3 4.6 +335 0.7 +336.6 0.6 +338.5 0.4 +339.3 0.3 +340 0.4 +342.2 3.2 +342.6 6.1 +343.2 29.9 +344.2 2 +344.9 1.9 +346.2 1.2 +347.4 0.9 +348.6 0.5 +351.1 1.8 +360.1 0.8 +360.8 0.4 +361.2 0.6 +378.8 0.4 +380.8 0.6 +399 0.4 +664.8 0.4 + +# SampleName = N-alpha-Acetyl-L-Ornithine +# InChI = InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 +# InChIKey = JRLGPAXAGHMNOL-LURJTMIESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 92.28169200000025 +# MSLevel = MS2 +# IonizedPrecursorMass = 175.2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000101000001110010000100010001011100001110011001000010000001100100011100101111111110010000000000000000000000000000 +70.2 4.5 +71.2 0.2 +90 0.2 +98.1 0.8 +112.1 100 +113.1 2.7 +115.1 3.4 +116.2 2.2 +129 58.2 +130.1 1.2 +133.2 0.2 +138.5 0.4 +139.2 1.6 +140 1.8 +141 0.3 +157.1 21.9 +158.2 2.6 +159.2 0.1 +175.2 0.3 + +# SampleName = Isoleucine +# InChI = InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +# InChIKey = AGPKZVBTJJNPAG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -1.9046559999935653 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.1 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000000000000001000001100010000000000000000101100000011001000010000000100000000110100111111110010000000000000000000000000000 +86 100 +87.1 0.3 +89.1 0.1 + +# SampleName = D-(+)-Raffinose +# InChI = InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 +# InChIKey = MUPFEKGTMRGPLJ-ZQSKZDJDSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 38.24105599994709 +# MSLevel = MS2 +# IonizedPrecursorMass = 503.2 +# NumPeaks = 79 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000110000011100001010000000000100100000001001001110011000011110010110001011010101000111000000000000000000000000000 +143.1 2.8 +149.1 0.7 +155.2 0.2 +159.2 0.6 +160.5 1.2 +161.1 13.9 +162.2 0.5 +167.1 0.3 +177.2 0.3 +179.1 100 +180.1 1.6 +185.1 0.5 +203.1 0.5 +213.1 0.1 +219.1 0.2 +221.1 80.4 +222.1 2.9 +231 0.3 +233.2 0.6 +237.2 0.3 +239.2 0.2 +244.2 0.5 +245.2 0.3 +247 0.1 +247.4 1.1 +248.9 1.6 +249.6 0.3 +250 9.7 +250.9 3.6 +252.1 0.1 +254.1 0.1 +263.1 1.8 +264.3 0.1 +267.9 0.1 +268.7 0.2 +269.1 1.5 +277.3 1.3 +280.3 1.1 +280.9 9.7 +282 0.5 +287.1 0.7 +292.3 1.5 +292.8 0.7 +305.1 2.4 +306.3 0.5 +310.2 0.4 +311 3.9 +321.2 0.4 +323.1 32.6 +324.1 1.3 +328.4 0.2 +339.3 0.1 +340.4 7.5 +341 31.3 +341.9 1.7 +342.3 0.3 +351.1 0.1 +352.7 0.4 +370.2 0.1 +383.2 0.2 +384 0.2 +401.4 0.1 +405.3 0.1 +424.1 0.1 +425 0.4 +440.2 0.2 +441.2 0.1 +441.9 0.1 +442.4 0.2 +443.3 0.8 +455.1 0.2 +458.1 0.2 +459.1 0.2 +471.5 0.1 +472.1 0.1 +484.1 0.4 +485.2 1.2 +486 0.2 +486.4 0.5 + +# SampleName = Glycochenodeoxycholic acid +# InChI = InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 +# InChIKey = GHCZAUBVMUEKKP-GYPHWSFCSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -221.39947599998777 +# MSLevel = MS2 +# IonizedPrecursorMass = 450.1 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000001000000000001110011000110011001011100111110001001111011000001111010111011011111111110111000000000000000000000000000 +414.3 24.2 +432.1 100 +432.7 0.6 + +# SampleName = BETA-INDOLEACETIC ACID +# InChI = InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +# InChIKey = SEOVTRFCIGRIMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 29.395472000004474 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.1 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000010000000001000000010000001100001000010011000000100000000111011000011000010100001000101100111101011111000000000000000000000000000 +130 100 +131.1 0.4 +157.9 2 +176.1 0.3 + +# SampleName = Citrate +# InChI = InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +# InChIKey = KRKNYBCHXYNGOX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 80.27340399999616 +# MSLevel = MS2 +# IonizedPrecursorMass = 191.1 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011100000000000010000000100000000001001000011000100110000010000010110101000010000000000000000000000000000 +85.2 1.4 +87.2 1.1 +111.1 100 +112 0.3 +129.1 2.2 +131 1 +147.1 0.3 +155.1 0.3 +173 19.6 +174.1 0.1 + +# SampleName = Chenodeoxycholic acid +# InChI = InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 +# InChIKey = RUDATBOHQWOJDD-BSWAIDMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 114.61623999997528 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.4 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +243.3 0.2 +299.4 0.2 +311.3 0.8 +314.2 0.3 +317.4 1.5 +318.4 0.4 +319.4 0.3 +325.4 1.5 +326.3 0.1 +327.4 9.6 +328.4 8.6 +329.4 13.8 +330.5 6.1 +337.5 0.3 +343.3 10.8 +345.3 100 +346.3 17.7 +347.4 48.7 +348.3 8.3 +353.3 0.2 +355.3 9.5 +356.4 2.5 +362.3 0.3 +364.7 2.2 +366.2 0.2 +371.2 0.7 +373.3 10.2 +374.3 2.6 +391.3 0.1 + +# SampleName = Paracetamol +# InChI = InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +# InChIKey = RZVAJINKPMORJF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 29.395472000004474 +# MSLevel = MS2 +# IonizedPrecursorMass = 152.1 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000010110001010000001100010101000100011000001010001111111111000000000000000000000000000 +110 100 +111.1 2.6 +124.2 0.1 +134.1 3.8 +135.1 1.7 +152.2 0.1 + +# SampleName = UNDECANOIC ACID +# InChI = InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) +# InChIKey = ZDPHROOEEOARMN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 45.296055999983764 +# MSLevel = MS2 +# IonizedPrecursorMass = 185.2 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +167.2 0.7 +185.2 100 +186.2 33.6 + +# SampleName = Biliverdin +# InChI = InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,27-14-,28-15+ +# InChIKey = QBUVFDKTZJNUPP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 44.88919200002783 +# MSLevel = MS2 +# IonizedPrecursorMass = 583.3 +# NumPeaks = 182 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010000000000000010000000001101010010000001110001001000010001010100011111111001100011000110111111011111100111111111011000000000000000000000000000 +167.2 0.2 +180.3 0.1 +181.1 0.2 +182.2 0.2 +183.2 0.2 +185.4 0.1 +193.2 0.3 +194.2 0.3 +195.2 0.4 +196.2 0.3 +197.2 0.2 +198.1 0.2 +199.2 0.2 +200.1 0.1 +204.3 0.1 +207.2 0.2 +208.2 0.2 +209.2 3.5 +210.2 1.5 +211.1 0.4 +212.2 0.4 +213.1 0.1 +222.2 0.1 +223.2 0.4 +224.2 0.3 +225.2 0.7 +226.2 0.4 +227.2 1 +228.2 0.3 +235.1 0.2 +236.2 0.2 +237.1 2.4 +238.2 1.4 +239.2 0.6 +240.2 0.3 +241.2 0.3 +242.2 0.2 +243.2 0.2 +250.5 0.1 +251.2 1.1 +252.2 0.5 +253.2 2 +254.2 0.7 +255.2 0.5 +256.2 0.3 +257.2 0.2 +258.2 0.2 +266.5 0.1 +267.2 0.4 +269.1 6 +270.2 1.1 +271.2 1.4 +272.2 0.2 +273.2 0.2 +274.4 0.2 +275.2 0.3 +276.2 0.4 +279.2 1 +280.3 0.2 +281.2 0.3 +283.2 0.3 +284.2 1.1 +285.2 1.4 +286.2 0.5 +287.2 0.7 +288.2 0.2 +290.3 0.3 +295.1 0.5 +297.1 100 +298.2 16 +299.2 10.3 +300.2 1.7 +301.2 0.2 +308.6 0.2 +309.2 0.5 +310.2 0.3 +311.2 0.2 +313.2 0.2 +319.5 0.7 +323.2 0.1 +325.2 0.6 +326.2 0.2 +333.1 0.2 +335.2 0.2 +336.2 0.1 +349.2 0.2 +351.3 0.1 +357 0.4 +375.4 0.2 +376.3 0.2 +387.1 0.1 +388.2 0.3 +389.2 0.2 +391.2 0.1 +392.5 0.1 +393.2 0.4 +394.1 0.2 +395.2 0.2 +396.1 0.2 +401.2 0.1 +402.2 0.5 +403.2 0.2 +404.2 0.3 +414.2 0.2 +415.3 0.2 +416.2 0.3 +424.1 0.4 +430.2 0.3 +431.3 0.1 +432.2 0.2 +437.6 0.1 +439.3 0.1 +442.3 0.3 +444.3 0.2 +445.6 0.2 +446.2 0.7 +447.3 0.3 +448.2 0.3 +449.2 0.2 +450.2 0.8 +451.3 0.6 +452.3 0.3 +458.2 0.2 +459.2 0.2 +460.2 0.9 +461.2 1 +462.3 0.4 +465.2 0.9 +466.3 0.5 +467.3 0.2 +468.3 0.3 +469.2 0.4 +471.3 0.4 +474.2 0.3 +476.2 0.6 +477.2 0.2 +479.3 0.8 +480.3 0.3 +481.3 0.1 +482.3 0.3 +487.6 0.3 +488.3 0.2 +490.3 0.2 +492.4 0.3 +493.3 0.3 +494.4 0.3 +495.3 0.3 +496.3 0.2 +505.3 0.5 +506.3 0.5 +507.3 0.2 +509.2 1.6 +510.2 2.1 +511.3 0.9 +519.7 0.1 +520.4 0.1 +521.3 0.5 +522.4 0.8 +523.3 2.4 +524.2 1.8 +525.3 0.5 +536.2 0.1 +536.6 0.2 +537.3 0.6 +538.2 2.6 +539.3 4.3 +540.3 2 +541.3 0.3 +547.2 0.5 +548.2 0.6 +549.3 0.1 +550.2 0.2 +551.2 0.1 +554.3 0.2 +555.3 1.4 +556.3 0.6 +564.3 0.5 +565.2 16.8 +566.2 8.6 +567.2 1.9 +568.2 0.5 +569.2 0.2 + +# SampleName = Docosahexaenoic acid (22:6(n-3)) +# InChI = InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- +# InChIKey = MBMBGCFOFBJSGT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 67.0457360000114 +# MSLevel = MS2 +# IonizedPrecursorMass = 327.3 +# NumPeaks = 32 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001000000001000010001000101000100001001011001000000100000001000000110101100010000000000000000000000000000 +107.2 0.2 +131.2 0.2 +137.3 0.2 +145.2 0.2 +159.2 0.2 +161.3 0.5 +163.3 0.3 +173.3 0.4 +175.2 0.2 +177.3 0.7 +183.1 0.5 +184.2 0.7 +185.1 0.5 +189.3 0.2 +191.3 8.3 +203.3 0.3 +205.3 0.2 +227.2 0.2 +229.3 3.7 +235.3 0.2 +241.2 0.1 +249.3 1.9 +255.3 0.2 +267.4 0.7 +281.4 0.2 +283.2 100 +284.3 0.3 +291.3 0.1 +292.3 0.2 +309.3 1.5 +310.3 0.2 +326.2 0.2 + +# SampleName = PHENYLACETIC ACID +# InChI = InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) +# InChIKey = WLJVXDMOQOGPHL-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 54.84650399998259 +# MSLevel = MS2 +# IonizedPrecursorMass = 135.1 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000100000000001001000001000000100001000001000110101001111000000000000000000000000000 +91.1 100 +91.9 0.2 +135.2 0.3 + +# SampleName = Threonylphenylalanine +# InChI = InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 +# InChIKey = IQHUITKNHOKGFC-MIMYLULJSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 80.61894399997982 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000011110010100000000000011100001010011001000010000000110101010101110111111111111000000000000000000000000000 +147.2 0.4 +164.2 0.8 +177.2 0.2 +221.1 100 +222.1 8.3 +247.2 0.2 + +# SampleName = Pseudouridine +# InChI = InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 +# InChIKey = PTJWIQPHWPFNBW-GBNDHIKLSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 37.73989600000505 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.1 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000100000000000000011001000010010000001000010010110000011110001110000000100110110001001100001100011000011110111010001011011101011111000000000000000000000000000 +110.2 0.3 +140.1 2.1 +153 100 +154.1 2.5 +165.1 0.4 +183.1 18.3 +184.1 0.6 +195.1 0.3 +213.1 0.3 +225.1 0.5 + +# SampleName = L-Valine +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +# InChIKey = KZSNJWFQEVHDMF-BYPYZUCNSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 13.745407999991244 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.1 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.1 100 +73.1 0.2 +118.1 0.6 + +# SampleName = NONANOIC ACID +# InChI = InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) +# InChIKey = FBUKVWPVBMHYJY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 76.5961839999818 +# MSLevel = MS2 +# IonizedPrecursorMass = 157.2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001100000000000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +92.2 0.1 +95.2 0.2 +113.2 0.4 +139.2 3.2 +157.2 100 +158.2 23.2 + +# SampleName = Caffeine +# InChI = InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +# InChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 12.348440000010896 +# MSLevel = MS2 +# IonizedPrecursorMass = 195.1 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000110000000000000000000000000010000000001010110010100010011011110010001100010100001001110000100000001110001111000111000101011111111000000000000000000000000000 +69.2 0.2 +110.1 1.8 +111.2 0.2 +122.2 0.2 +138.1 100 +139.1 7.4 +151.2 0.7 +152.2 0.2 +156.3 0.2 +162 0.1 +163.1 0.9 +168.1 0.1 +177.2 0.4 +181.1 0.2 +195.1 11.2 +196.2 1.1 + +# SampleName = 1-Oleoylglycerophosphocholine +# InChI = InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1 +# InChIKey = YAMUFBLWGFFICM-RUZDIDTESA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 522.4 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100000000000000000001001010100000000110011101010001101010101101101110100011101011111000101111000011110011111111110010000000000000000000000000000 +184.1 35 +504.4 100 +505.3 1 + +# SampleName = Dihomo-alpha-linolenic acid (20:3(n-3)) +# InChI = InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9- +# InChIKey = AHANXAKGNAKFSK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 151.39567199997828 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.4 +# NumPeaks = 103 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101000100001001011001000000100000001000000110101100010000000000000000000000000000 +95.1 0.5 +97.2 0.7 +98.2 0.3 +99.2 0.2 +100.8 0.1 +107.2 0.2 +111.1 0.2 +112.9 0.4 +114.2 0.5 +123.1 1.2 +125.3 0.1 +127.1 1.5 +129.3 0.1 +133.2 0.1 +134 0.1 +137.2 0.1 +139.1 0.3 +141.2 0.4 +143.2 0.1 +145.4 0.2 +149 0.1 +151.1 0.2 +155.2 0.7 +159.1 0.3 +160.2 0.1 +163.1 1.3 +163.5 0.2 +167.1 0.4 +168.2 0.2 +169.2 0.2 +170.4 0.4 +171.4 0.4 +173.3 1.8 +177.2 0.8 +179.1 0.3 +182.2 1.4 +183.2 0.5 +184 0.4 +185.8 0.1 +191.2 1.7 +192.1 0.3 +193.4 0.3 +196 0.1 +196.4 0.4 +197.5 0.2 +199 3.3 +201 0.1 +203.4 0.1 +205.2 2.4 +206.1 0.5 +207.3 3.1 +209.3 3.6 +209.7 0.9 +211.3 0.2 +215.4 0.3 +216.1 1 +217.3 0.1 +218.8 0.4 +219.3 3.9 +220.3 0.4 +221 0.1 +222.1 1.8 +223 0.3 +224.2 0.5 +225 0.3 +231.3 0.9 +233.2 5.8 +234.2 0.3 +235.1 0.1 +236.3 0.3 +237.3 0.2 +241.3 4.9 +245.4 0.4 +246.2 0.7 +247.3 3.8 +248.3 0.6 +249.4 1.2 +250.4 1.1 +251.3 0.3 +252.2 0.2 +257.5 0.4 +259.2 0.8 +260 0.1 +261.3 100 +262.3 14.6 +263.3 0.2 +267.2 0.7 +269.3 1.2 +270.2 0.2 +275.3 0.9 +276.2 0.2 +277.2 1.8 +278 0.2 +285.2 10.3 +286.1 0.8 +286.5 13 +287.2 62.1 +288.3 11.8 +289.3 3.5 +290.4 0.9 +303.3 1.9 +305.3 3.6 +306.3 1.4 + +# SampleName = Glycine-Betaine +# InChI = InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +# InChIKey = KWIUHFFTVRNATP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 113.74540799999977 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.2 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110000001010000100000000000100100000011000000001000001001000000110001111111110010000000000000000000000000000 +55.3 0.3 +56.4 0.7 +57.2 1.6 +58.1 49.4 +59.1 92.3 +60.2 3.2 +61.2 1.7 +62.2 0.3 +69.1 0.5 +70.4 0.2 +71.2 2.6 +72.2 3.6 +73.2 1.2 +74.5 8.6 +75.2 4.1 +76.1 3.1 +81.3 1.2 +82.3 0.3 +83.2 1.2 +84.8 0.9 +85.2 1.8 +86.2 1.2 +87.2 4.4 +88.1 0.4 +89.2 6.4 +90.2 1.4 +91.2 3.3 +92 0.2 +97.2 0.7 +99.1 9.7 +100.1 6.2 +101.1 4.3 +102.2 4.2 +103.3 0.6 +118.1 100 +119.2 7.2 + +# SampleName = N-BENZOYL(D5) GLYCINE +# InChI = InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +# InChIKey = QIAFMBKCNZACKA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 49.032851999982086 +# MSLevel = MS2 +# IonizedPrecursorMass = 178.1 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000001010010000100010000010100001010001001000011000001100001010001001111111011111000000000000000000000000000 +56.2 0.2 +77.2 0.9 +102.2 0.2 +132.2 0.2 +134.1 100 +135.1 4.3 +160.1 0.7 +178.1 1.9 +179.2 0.2 + +# SampleName = 1,5-Anhydroglucitol +# InChI = InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 +# InChIKey = MPCAJMNYNOGXPB-SLPGGIOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 138.80251599999838 +# MSLevel = MS2 +# IonizedPrecursorMass = 163.2 +# NumPeaks = 35 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000010000100100000000000001101011000011110010010001011010101000111000000000000000000000000000 +57.2 0.4 +59.2 1.3 +71.2 6.4 +73.2 1.5 +75.2 0.2 +81.2 0.2 +83.2 2.1 +85.2 6.4 +87.2 0.6 +89.1 3.9 +97.2 2.4 +99.2 0.9 +101.1 100 +102 0.2 +103.1 1 +113.1 78.2 +114.1 0.1 +115.1 1.4 +117.1 0.2 +118.1 0.2 +119.1 0.2 +125.1 1.2 +126.2 0.2 +127.2 0.7 +129.5 0.2 +130.5 9.4 +131 51.8 +134.1 0.2 +135.1 0.1 +136.3 0.1 +143.1 7.6 +144.1 0.2 +145.1 7 +147.1 0.2 +163.1 0.3 + +# SampleName = 2-Linoleoyl-glycerol +# InChI = InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9- +# InChIKey = IEPGNWMPIFDNSD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.3 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000001000100000100000011000000001000000001100101110100001001011011000001110000011000011110101100010000000000000000000000000000 +97.1 0.2 +121 2.5 +123.2 1.6 +132.2 0.1 +141.3 0.1 +151 3.6 +169.2 0.1 +182.3 0.1 +183.2 1 +184.2 0.1 +195.4 3.3 +205.3 0.1 +206.5 0.3 +209.1 4.4 +219.1 2.1 +223.1 1.7 +233.3 2.2 +234.7 0.1 +235.1 0.1 +243.3 2.5 +249.5 0.1 +259.3 6.7 +260.2 1.2 +261.2 100 +262.3 20.1 +279.3 2.3 +280.4 0.9 + +# SampleName = Lactic acid +# InChI = InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 +# InChIKey = JVTAAEKCZFNVCJ-UWTATZPHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.112103999993224 +# MSLevel = MS2 +# IonizedPrecursorMass = 179.0 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001000000000000000000000000000000000000000100000000001001000010000000100000010000010100101100010000000000000000000000000000 +89.1 100 + +# SampleName = UREA +# InChI = InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) +# InChIKey = XSQUKJJJFZCRTK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 127.99850400000423 +# MSLevel = MS2 +# IonizedPrecursorMass = 121.2 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000000000000000000000000000011000001000000000000000000000100010000001010010001000010000000100100000100100001110010010000000000000000000000000000 +61.1 100 +61.9 0.3 +74.1 2.6 +75.2 0.2 +78.1 1.1 +93.2 0.3 +102.1 2.8 +103.1 0.3 + +# SampleName = Strychnine_N_Oxide +# InChI = InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1 +# InChIKey = ADTDBAKUQAKBGZ-VXJIXCKJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6614359999730368 +# MSLevel = MS2 +# IonizedPrecursorMass = 351.17098 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000100000100000010001000000000000000000010000001000001001000010001100010010110010010101111111001000111100001111110100111001001111000111111101011111111011111000000000000000000000000000 +351.1683 100 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6669599999895581 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.20262 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +129.0704 1.82927 +140.0628 1.23498 +141.0698 1.42534 +152.0627 11.8025 +153.0695 25.33611 +154.0659 10.19036 +155.0758 2.12909 +156.0812 1.06484 +163.0553 1.20999 +164.0634 6.25223 +165.07 5.84236 +166.0685 2.14337 +167.0745 17.62641 +168.0809 4.1975 +169.0699 1.21832 +171.0811 1.21654 +178.0666 6.89471 +179.0732 9.22665 +180.0786 36.72219 +181.0775 14.94349 +182.0866 14.14634 +190.0659 8.75074 +191.0734 26.79358 +192.081 11.24331 +193.0786 11.65378 +194.0959 6.06187 +195.1008 2.5116 +196.1054 1.35634 +197.1081 2.97026 +205.0767 3.24807 +206.0829 6.59726 +207.0849 100 +208.0908 14.05711 +209.1055 1.51279 +220.0985 2.61214 +221.1074 6.56752 +222.1149 1.047 +223.1228 3.70672 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2 +# InChIKey = DQCKKXVULJGBQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6657839999775206 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17065 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +324.1594 2.08132 +342.1693 100 + +# SampleName = Drofenine +# InChI = InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 +# InChIKey = AGJBLWCLQCKRJP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6647679999787215 +# MSLevel = MS2 +# IonizedPrecursorMass = 318.24342 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000110000000010000100000001101101010100011001011001000001000001101111001111111111111000000000000000000000000000 +81.0696 1.67216 +91.0543 13.48877 +95.0855 4.52033 +100.1119 39.14272 +105.0697 9.57136 +117.0716 1.05668 +118.1224 3.85304 +163.0748 16.04648 +173.132 34.95054 +245.1515 58.53352 +318.2407 100 + +# SampleName = Naltrexone +# InChI = InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2 +# InChIKey = DQCKKXVULJGBQN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6657839999775206 +# MSLevel = MS2 +# IonizedPrecursorMass = 342.17065 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000100000000000000000000000000000000001000000001000001001000000010110011100011010110011000001110000101110001111011000011110011111101011111111011111000000000000000000000000000 +267.1266 3.25354 +270.1129 5.30915 +282.14 3.27323 +324.1605 91.12263 +342.1717 100 + +# SampleName = Sulfasalazine +# InChI = InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+ +# InChIKey = OQANPHBRHBJGNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6634520000261546 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.07643 +# NumPeaks = 36 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000011100100111100110101000100111001000000110000100111001000100000100001010111111100110101110110111110101110101111011111000000000000000000000000000 +63.0221 2.59414 +67.0401 23.2018 +76.0301 2.35513 +77.0377 1.87373 +80.0131 1.94138 +81.0327 11.16798 +91.0172 56.84329 +93.0437 3.25254 +94.0518 55.69335 +95.0536 2.40586 +96.0439 1.00846 +107.012 1.29425 +109.0274 4.75761 +111.0444 1.70688 +119.0123 100 +120.0263 1.1398 +127.0529 1.64374 +128.0495 1.66967 +129.0463 1.18264 +137.0225 28.9628 +139.0531 12.3788 +140.0501 3.6956 +145.0643 1.30101 +147.0183 5.7903 +155.043 16.21195 +156.0639 2.81511 +157.0739 5.91094 +165.03 1.9752 +166.0508 1.32244 +167.0581 3.24577 +168.0666 7.95829 +169.0751 6.44419 +170.0741 2.39346 +183.0544 2.6956 +185.0379 6.57272 +257.054 2.36302 + +# SampleName = Prolintane +# InChI = InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 +# InChIKey = OJCPSBCUMRIPFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6642640000222855 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.19099 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110000000001000100000001001101100100110000011000000011000001001101001011010111101000000000000000000000000000 +65.0377 26.67079 +72.0809 2.52723 +77.0386 1.79084 +91.0536 100 + +# SampleName = Tetramisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2 +# InChIKey = HLFSDGLLUJUHTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646160000229884 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.08006 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +88.0217 2.56232 +91.054 1.65476 +105.0696 1.23319 +117.0678 2.2493 +118.0647 1.82773 +123.0263 2.80952 +129.0697 3.58123 +145.0753 2.29342 +146.0958 4.64916 +150.0374 1.0028 +178.0675 45.01401 +188.0524 1.27171 +205.0771 100 + +# SampleName = 5-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)DECAN-3-ONE +# InChI = InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 +# InChIKey = NLDDIKRKFXEWBK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646880000289457 +# MSLevel = MS2 +# IonizedPrecursorMass = 295.19105 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000011101000000000010001000111110100000001111011000000110011011011010110101101111000000000000000000000000000 +71.0843 1.09784 +99.0796 1.16507 +123.1181 1.13295 +131.0489 6.51261 +137.0598 100 +141.1277 1.36104 +145.0652 10.56723 +162.0656 2.73109 +163.0751 3.71248 +175.079 1.04982 +177.0918 21.42557 +179.0705 5.14106 +259.1729 1.01771 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652800000210846 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.11822 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +152.0635 2.00577 +153.0691 1.18808 +154.0676 1.03731 +166.0666 1.58154 +167.075 1.325 +178.0679 1.44192 +179.0747 10.56538 +180.082 100 +181.0901 9.38846 +183.0692 2.69731 +193.0901 1.35192 +194.0957 3.95 +207.0698 3.37846 +208.0768 60.03846 +209.0851 34.38077 +222.0922 3.39885 +224.1086 1.82808 + +# SampleName = Prolintane +# InChI = InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 +# InChIKey = OJCPSBCUMRIPFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6642640000222855 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.19099 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110000000001000100000001001101100100110000011000000011000001001101001011010111101000000000000000000000000000 +65.0379 1.12211 +72.0806 10.64755 +91.0533 100 +105.0698 4.15634 + +# SampleName = Morphine_3_Glucuronide +# InChI = InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30) +# InChIKey = WAEXKFONHRHFBZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6625560000088626 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.17652 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001001100000010110010101001011110001000001110110101111001111010000011110011111101011111111111111000000000000000000000000000 +229.086 1.56362 +268.1318 1.17306 +286.1429 100 +462.1757 21.77753 + +# SampleName = Mebeverine +# InChI = InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3 +# InChIKey = VYVKHNNGDFVQGA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.660780000032446 +# MSLevel = MS2 +# IonizedPrecursorMass = 430.25946 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000110000001000000100000001101111110100011011111001000001011011111111011111111111111000000000000000000000000000 +91.0547 4.34899 +93.0705 1.95537 +100.112 1.42685 +109.0655 2.46779 +121.0645 100 +149.096 24.03356 +165.0546 2.73624 + +# SampleName = Cymarin +# InChI = InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3 +# InChIKey = XQCGNURMLWFQJR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6610119999095332 +# MSLevel = MS2 +# IonizedPrecursorMass = 549.30647 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000001000010001000001000100000010000011101001011010011001100100110101001001111011000111111010111011011110101100111000000000000000000000000000 +69.0335 11.06814 +95.0501 4.28115 +113.0602 38.4469 +145.0848 26.70964 +153.0546 5.20872 +155.0707 9.83425 +171.1158 1.52855 +175.1471 1.76427 +187.1492 4.7299 +263.1721 1.407 +277.1935 2.20565 +295.2067 1.41928 +305.1881 2.97729 +307.2009 1.90546 +323.1997 56.57459 +325.2146 10.3008 +333.1824 7.32351 +341.2105 69.79742 +351.1937 61.51013 +359.2209 65.25476 +369.2054 100 +387.2171 16.593 +405.2246 2.69306 + +# SampleName = Ergoloid_Mesylate +# InChI = InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39) +# InChIKey = YLXBZBPHTNJZQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6644599999390266 +# MSLevel = MS2 +# IonizedPrecursorMass = 592.35001 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011101111111111011111010100111111111111111111111111111111000000000000000000000000000 +253.1314 3.9548 +270.1605 28.56098 +305.1736 2.09073 +350.18 10.59488 +364.2097 1.93752 +574.3241 25.07145 +592.3406 100 + +# SampleName = Gallamine +# InChI = InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3 +# InChIKey = OZLPUNFFCJDMJD-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2.3119597278196125 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.47141 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000001000000000000110010000010000100000001101111010100010001101001000001001111011111011011111111111000000000000000000000000000 +56.0486 2.39173 +58.0643 37.80435 +59.067 1.4749 +65.0379 1.03868 +70.0643 1.12907 +72.0803 1.42965 +77.0385 2.88731 +86.0966 100 +87.0997 5.29843 + +# SampleName = Hematoporphyrin_I +# InChI = InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13- +# InChIKey = KFKRXESVMDBTNQ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6590639999330961 +# MSLevel = MS2 +# IonizedPrecursorMass = 599.28707 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010010000000000010000000001100010010000001000001101010011001000100010101111011000011000110111101011111110111101111011000000000000000000000000000 +555.2603 4.11102 +581.2807 1.02253 +599.2883 100 + +# SampleName = Piperacetazine +# InChI = InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 +# InChIKey = BTFMCMVEUCGQDX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648000000382126 +# MSLevel = MS2 +# IonizedPrecursorMass = 411.21074 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000001000000001000011100110100100000010110011000101100000101110011011001001011100101101101011111111111111000000000000000000000000000 +70.0655 1.53955 +96.0819 1.15237 +112.1134 2.32057 +124.1135 2.13739 +128.1084 1.49292 +142.1235 76.70275 +170.1552 100 +222.0919 1.9567 +239.0775 4.18984 +240.0861 3.04746 +254.0641 14.05495 +282.0958 2.44047 +411.2133 8.53455 + +# SampleName = Poldine +# InChI = InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 +# InChIKey = CQRKVVAGMJJJSR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.2138879092731258 +# MSLevel = MS2 +# IonizedPrecursorMass = 341.19921 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000001000001011000000010110000101011000100000001101100110100111011011000000011100001111111011111111111111000000000000000000000000000 +57.0705 2.56709 +58.0659 11.35131 +59.0689 2.26041 +67.0544 6.88527 +68.0581 2.37541 +77.0395 2.62733 +78.0438 1.15731 +84.0827 2.62459 +85.0664 13.35022 +86.0696 4.07722 +97.0894 1.80175 +105.0347 22.9874 +106.0381 10.95153 +112.1133 2.87924 +113.1167 1.41292 +130.1234 100 +131.1271 53.83352 +166.076 1.2793 +167.0846 1.19236 +184.0853 1.89485 + +# SampleName = Norpropoxyphene +# InChI = InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3 +# InChIKey = IKACRWYHQXOSGM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648960000461557 +# MSLevel = MS2 +# IonizedPrecursorMass = 326.21212 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000100010000101000100100000000000101110000011011011001000001001001100111111111111111111000000000000000000000000000 +91.0557 36.34692 +105.0712 13.50311 +128.0682 8.96293 +143.0838 100 +181.1082 10.46265 +221.1325 10.46265 +252.1728 13.84975 + +# SampleName = Ketorolac +# InChI = InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) +# InChIKey = OZWKMVRBQXNZKK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6607239999993908 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.09748 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000011000000000000000010100001100011100110001000001100000100111011010000000111100001011101011111111011111000000000000000000000000000 +105.0332 9.09428 +106.0653 2.05354 +256.0948 100 + +# SampleName = Oxybutynin +# InChI = InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +# InChIKey = XIQVNETUBQGFHX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6601480000085758 +# MSLevel = MS2 +# IonizedPrecursorMass = 358.23833 +# NumPeaks = 50 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000001000000000000110001100000000100000000100101010100011001011000000001100001111111011111111111111000000000000000000000000000 +54.0343 6.12252 +55.0544 4.05905 +56.0499 2.06177 +58.065 27.77872 +67.052 5.11794 +68.0496 11.73935 +69.0339 15.1366 +69.0696 2.75072 +70.0649 1.08213 +72.081 100 +73.0886 8.30816 +74.0976 2.64721 +77.0391 10.0543 +79.0546 27.06601 +80.0504 5.2486 +81.0621 8.75445 +82.0663 4.28814 +83.0861 5.43696 +84.0811 1.2021 +86.0971 4.12184 +91.0545 27.03207 +93.0682 1.77838 +94.0659 15.97489 +95.0502 2.94756 +95.0743 2.71169 +96.0817 4.79382 +97.0289 15.34532 +103.0559 1.33497 +105.034 53.41931 +105.0724 2.13474 +107.0496 43.03411 +108.0814 7.69048 +109.0887 2.01425 +115.0536 2.85763 +117.0703 4.50874 +121.0661 1.58629 +122.0976 1.23604 +127.0547 1.10572 +128.0625 4.4748 +129.0699 25.57271 +141.0699 1.51841 +142.1225 53.35143 +143.0855 4.93467 +145.0659 1.70541 +157.0646 2.87629 +165.0694 1.10063 +166.0765 1.30714 +171.1169 5.83743 +189.1272 3.869 +199.1114 1.10046 + +# SampleName = Sulfasalazine +# InChI = InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+ +# InChIKey = OQANPHBRHBJGNZ-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6634520000261546 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.07643 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000011000010000000000011100100111100110101000100111001000000110000100111001000100000100001010111111100110101110110111110101110101111011111000000000000000000000000000 +213.0655 2.5533 +223.0496 1.41912 +241.0621 8.11675 +257.0552 1.31371 +305.0218 1.25025 +315.0872 1.5978 +317.1028 20 +333.0987 4.47885 +335.1149 2.70897 +381.0648 100 +399.0757 34.46701 + +# SampleName = Leucine_Enkephalin +# InChI = InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40) +# InChIKey = URLZCHNOLZSCCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6654759998809823 +# MSLevel = MS2 +# IonizedPrecursorMass = 556.27724 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100001000001110010000100010000011110101010011011111011000001110111110111111111111111111000000000000000000000000000 +86.0966 5.72771 +87.0553 1.73006 +91.0546 6.89675 +103.0546 1.72419 +115.0507 2.23087 +119.0495 8.46527 +120.0808 100 +132.0883 2.88442 +136.0756 80.54046 +147.0451 1.86665 +148.0759 13.25452 +165.1027 1.14701 +176.0715 1.07608 +177.1028 7.17873 +193.0973 9.57262 +221.092 10.14833 + +# SampleName = Leucine_Enkephalin +# InChI = InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40) +# InChIKey = URLZCHNOLZSCCA-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6654759998809823 +# MSLevel = MS2 +# IonizedPrecursorMass = 556.27724 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010001100001000001110010000100010000011110101010011011111011000001110111110111111111111111111000000000000000000000000000 +120.0816 7.04966 +132.1021 1.44012 +136.0762 4.7741 +177.1027 5.3223 +205.0971 15.23856 +221.0915 6.90263 +234.1236 1.6037 +262.1174 9.02824 +278.1118 34.53749 +279.1688 21.11977 +318.1801 1.33106 +323.1384 1.33204 +336.1915 10.9445 +347.2071 1.85394 +375.2028 6.16358 +379.1883 1.01071 +380.1605 3.51801 +393.2128 5.51315 +397.1844 100 +403.1967 1.7556 +425.1798 53.00876 +443.1925 3.23174 +465.2491 1.03992 +493.2437 3.02921 +510.2698 8.67478 +538.2642 9.30672 +556.2729 58.7147 + +# SampleName = Tenoxicam +# InChI = InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+ +# InChIKey = WZWYJBNHTWCXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6661680000092929 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.02704 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000000000011001010000101000001000100111100010100000101110101010000110011111111011001100010100001001110111100110101110110111110101110101111111111000000000000000000000000000 +95.0617 3.93126 +121.0408 2.7739 +164.0812 2.19522 +338.025 100 + +# SampleName = Methionine_Enkephalin +# InChI = InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39) +# InChIKey = YFGBQHOOROIVKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6645399998888024 +# MSLevel = MS2 +# IonizedPrecursorMass = 574.23366 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001101001010101111010000100010000011110111110011011111011000001110111111101111111111111111000000000000000000000000000 +87.0548 1.4562 +91.0548 6.4475 +103.0542 1.62715 +104.054 5.62411 +107.0473 1.03014 +115.0499 2.80397 +119.0494 8.14687 +120.081 100 +130.0572 1.18005 +132.0819 1.81894 +133.0313 4.63686 +136.0759 80.90229 +147.0442 1.77524 +148.0756 13.56464 +150.058 3.98948 +176.0729 1.30245 +177.1024 7.91625 +193.0977 11.40603 +221.0923 12.64819 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 +# InChIKey = OIGNJSKKLXVSLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600040000535046 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.20161 +# NumPeaks = 106 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +81.0708 2.07159 +83.0501 1.0444 +85.0633 1.07277 +93.0704 2.65237 +95.0863 2.59159 +97.065 2.12561 +101.0604 2.20328 +105.0711 2.23029 +107.0867 5.17474 +109.0613 1.25578 +109.1012 3.53368 +111.0806 2.00574 +119.0856 4.80669 +121.0652 23.24835 +121.1077 1.29732 +123.0803 2.3012 +125.0595 2.66926 +131.0858 3.09472 +133.0647 3.92538 +133.1018 3.10316 +135.0815 14.50279 +137.0957 2.36029 +139.0764 3.86966 +143.0832 1.94834 +145.0605 1.69678 +145.0991 4.58889 +147.081 100 +149.097 3.87304 +151.0764 3.71771 +153.0901 1.00422 +155.0813 1.53858 +157.097 3.39524 +159.0818 8.39439 +161.0963 11.03833 +163.0774 7.10282 +165.092 7.78491 +169.0947 1.18774 +171.081 50.53183 +173.0968 48.20192 +175.1122 3.21796 +177.098 2.35354 +179.1065 1.83015 +181.1027 1.40284 +183.094 2.56627 +185.0965 9.05284 +187.1112 6.59294 +189.1026 1.66487 +191.1072 2.50042 +195.0889 1.69846 +197.0965 11.30846 +199.1118 11.74236 +201.1176 2.38562 +205.1124 2.00743 +208.0885 1.02178 +209.0982 6.87827 +211.1119 11.21898 +213.1219 9.01232 +215.1085 1.45332 +217.12 1.94496 +219.1137 1.24244 +221.098 6.77359 +223.1119 37.78491 +224.1204 1.15347 +225.1265 12.09016 +226.1344 1.99899 +227.1417 5.37397 +229.1204 1.64292 +231.1036 1.39997 +233.1047 1.82678 +234.1039 1.30863 +235.1136 5.71501 +237.1272 22.35354 +239.1429 23.88992 +241.1572 7.58737 +245.1162 1.30407 +247.1136 7.50127 +248.1202 1.80483 +249.1296 18.08205 +251.1413 11.93314 +253.1432 1.9686 +255.1392 2.04964 +259.1249 1.66689 +260.12 3.66031 +261.1318 9.50194 +263.1426 18.45349 +264.1524 3.55394 +265.1578 38.03816 +266.1659 24.56525 +267.174 21.08729 +271.1466 2.14418 +274.1353 8.19855 +276.1523 1.85717 +277.1586 21.01975 +278.1422 1.00794 +279.1715 38.61219 +281.1509 3.06095 +283.1685 4.66149 +285.1856 7.96893 +289.1581 51.62924 +294.1602 1.28871 +295.1692 11.32534 +297.1757 6.05774 +307.1689 48.77596 +313.1797 1.94834 +325.1809 33.98616 +343.191 75.3841 + +# SampleName = Prolintane +# InChI = InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 +# InChIKey = OJCPSBCUMRIPFL-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6642640000222855 +# MSLevel = MS2 +# IonizedPrecursorMass = 218.19099 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000001000000010110000000001000100000001001101100100110000011000000011000001001101001011010111101000000000000000000000000000 +65.0378 6.08766 +72.0806 4.88014 +91.0533 100 +105.0699 2.02326 + +# SampleName = Remifentanil +# InChI = InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3 +# InChIKey = ZTVQQQVZCWLTDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.662004000048455 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.20776 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000010000110000011010110100000001011101011100111001011001101111011101111111001111111111111000000000000000000000000000 +228.1227 1.1599 +317.1852 3.17433 +345.1808 7.17875 +377.2056 100 + +# SampleName = Ergoloid_Mesylate +# InChI = InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39) +# InChIKey = YLXBZBPHTNJZQE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6644599999390266 +# MSLevel = MS2 +# IonizedPrecursorMass = 592.35001 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000000000000000001000000011000001011001110010110011111011110110001101011101111111111011111010100111111111111111111111111111111000000000000000000000000000 +168.0845 8.62586 +194.0948 4.06371 +210.091 12.48595 +225.1387 13.97252 +253.1335 29.70643 +270.1601 100 +305.183 4.84135 +350.1826 12.51718 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6669599999895581 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.20262 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +72.081 1.11369 +90.0919 1.52697 +126.0919 1.66028 +144.1005 1.42309 +167.0762 1.66563 +168.081 2.20954 +180.0813 24.68569 +181.0833 1.98306 +182.0926 7.90905 +190.0655 1.85154 +191.0738 4.39456 +192.0813 7.91797 +193.0805 2.33571 +194.0959 6.10343 +195.102 1.26527 +196.1109 2.19483 +197.108 14.12394 +206.0922 1.10745 +207.0816 16.91485 +208.0804 100 +209.1062 1.21043 +220.088 1.47615 +221.1071 5.14044 +222.1148 2.14712 +223.1222 78.24342 +224.094 2.45965 +225.1018 4.63219 +251.1228 3.09184 +269.1276 2.34909 +279.148 2.20909 +297.158 4.52073 +325.1783 1.81944 +340.203 3.85421 + +# SampleName = DIPHENOXYLATE +# InChI = InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3 +# InChIKey = HYPPXZBJBPSRLK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6657360000303925 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.25432 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000010000000000000000000010001000000001000000000110000000000010100000000101101000100111011011000000011000101101101001111111111111000000000000000000000000000 +57.0573 9.03659 +126.0549 1.10305 +143.0857 1.27317 +155.0935 1.225 +158.0971 1.07378 +160.1119 1.18902 +165.0696 1.76098 +172.1118 2.40732 +187.0989 8.68293 +187.1352 6.92073 +190.0971 1.59207 +192.0808 7.79878 +204.1024 4.25915 +205.1093 2.22073 +218.1165 2.09695 +220.1127 1.37744 +232.1325 1.77317 +233.1403 12.07317 +246.1486 3.57805 +249.1387 7.35976 +260.165 1.36341 +351.1845 1.37805 +379.218 10.64024 +407.2127 3.55732 +425.2223 21.96341 +453.2523 100 + +# SampleName = Methylergometrine +# InChI = InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25) +# InChIKey = UNBRKDKAWYKMIV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6669599999895581 +# MSLevel = MS2 +# IonizedPrecursorMass = 340.20262 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000011000000001101010110110001111011111110001000111101111011110011001010000011100101100111101011111111111000000000000000000000000000 +180.0825 1.95041 +197.1088 8.09592 +208.0782 22.2449 +223.1242 33.73469 +225.1054 2.26531 +251.1202 3.93878 +269.1299 3.25102 +279.1507 5.79796 +297.161 28.61224 +309.1609 1.26388 +322.1932 3.36122 +325.1815 1.90878 +340.2035 100 + +# SampleName = Sufentanil +# InChI = InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3 +# InChIKey = GGCSSNBKKAUURC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648000000382126 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.21074 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000000000001000000001000011010110100011011010100000001111101101101110011011001101011000101101111001111111111111000000000000000000000000000 +238.1263 3.47043 +355.1859 1.36835 +387.2095 100 + +# SampleName = Ofloxacin +# InChI = InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) +# InChIKey = GSDSWSVVBLHKDQ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 102862.01165999995 +# MSLevel = MS2 +# IonizedPrecursorMass = 462.99852 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000001001000010000001000010000000000001100110000111010001010111110001010101110110101111001111000111111110111111111011111111111111000000000000000000000000000 +55 16.77313 +69 29.037724 +93 53.781233 +98 43.03305 +117 25.271609 +119 32.044492 +136 53.720189 +143 34.595614 +155 25.965347 +167 27.845362 +169 17.015025 +193 30.041628 +217 38.428859 +243 37.924529 +267 62.163899 +305 47.173227 +317 76.657849 +343 23.618467 +355 100 +393 21.467841 + +# SampleName = VAL-HIS-LEU-THR-PRO-VAL-GLU-LYS +# InChI = InChI=1S/C42H71N11O12/c1-21(2)17-28(49-36(58)29(18-25-19-45-20-46-25)50-39(61)32(44)22(3)4)37(59)52-34(24(7)54)41(63)53-16-10-12-30(53)38(60)51-33(23(5)6)40(62)47-26(13-14-31(55)56)35(57)48-27(42(64)65)11-8-9-15-43/h19-24,26-30,32-34,54H,8-18,43-44H2,1-7H3,(H,45,46)(H,47,62)(H,48,57)(H,49,58)(H,50,61)(H,51,60)(H,52,59)(H,55,56)(H,64,65) +# InChIKey = FTEIMYUBKWFJIG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 1.057287999969958 +# MSLevel = MS2 +# IonizedPrecursorMass = 922.53670 +# NumPeaks = 196 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000011000000011011110111100011110011100100010000011100101111111001011011000111111101011111111111111111011000000000000000000000000000 +66.21534 0.247089 +70.06511 0.101584 +71.08548 0.251256 +72.08076 0.11476 +84.0808 0.398676 +86.09646 0.283804 +106.00953 0.118702 +110.07132 3.415441 +113.1325 0.408474 +129.10225 1.406855 +130.08624 0.235715 +138.06615 0.305877 +147.11276 1.253691 +149.02326 4.049157 +164.1181 0.335947 +166.06103 6.235458 +167.03378 0.789019 +167.06435 0.204969 +169.13347 3.425464 +170.13675 0.119265 +171.11272 0.581347 +181.09714 0.337636 +193.14476 0.39541 +197.12849 5.40308 +198.13178 0.32491 +199.1077 1.252678 +209.09205 0.987456 +209.13968 3.527611 +210.14302 0.163187 +215.13896 2.294867 +220.10799 6.746304 +221.11129 0.454874 +223.15528 0.415907 +229.11817 0.249905 +237.13468 51.257182 +238.13777 3.253155 +240.13408 2.444878 +241.13742 0.110706 +251.15014 2.808529 +252.15339 0.171971 +258.14473 7.767209 +259.14795 0.54497 +261.13447 0.552516 +261.14836 0.471767 +273.6297 0.238418 +276.15538 17.87287 +277.15859 1.272048 +279.14512 0.831252 +279.15901 3.190989 +280.16547 0.949391 +290.16109 1.431969 +293.1608 0.17794 +294.18118 1.608896 +298.17608 2.644779 +299.17945 0.176814 +308.16048 0.300359 +308.17173 0.348223 +308.20804 0.25959 +312.19176 1.176659 +316.1768 0.521433 +322.22377 0.482466 +324.20308 0.199226 +326.17104 12.080686 +327.17441 1.25065 +332.20811 1.320926 +334.18737 2.344308 +335.19072 0.209136 +336.16667 2.432039 +337.17002 0.179404 +338.18231 0.626057 +343.19746 0.13537 +344.18146 2.517743 +345.18481 0.213641 +350.21866 42.408366 +351.22211 5.057898 +352.19791 7.121443 +353.20149 0.811881 +357.21331 0.202041 +362.18229 1.990004 +363.18577 0.168255 +375.22375 3.635727 +376.22737 0.392257 +379.24518 0.13751 +380.19285 15.748172 +381.19641 1.922432 +383.19249 0.27851 +383.26525 0.520307 +385.20813 0.660406 +390.21117 0.484268 +390.25425 0.770887 +390.72589 0.561751 +392.24475 0.185599 +393.24961 0.496431 +399.22356 0.505441 +405.26069 1.593354 +406.24478 1.791454 +406.26421 0.159471 +407.23989 3.216553 +407.27624 0.366467 +408.24368 0.414781 +409.01885 0.259478 +409.17354 0.096741 +409.20782 0.382347 +411.26001 0.983965 +415.2451 0.120954 +416.22916 0.187964 +423.27133 2.392397 +424.27512 0.319054 +426.85227 0.688111 +427.21861 4.169773 +428.22243 0.582135 +433.21924 1.724107 +433.25571 11.900831 +434.22291 0.188189 +434.24095 0.104737 +434.25936 1.860941 +437.20291 0.151812 +445.2293 0.919884 +449.25056 0.119603 +451.26646 45.867279 +452.26995 6.788312 +454.26596 4.415398 +455.26965 0.657366 +459.23497 0.467488 +463.91061 0.250806 +472.27646 100 +473.28004 15.777002 +474.2825 0.178166 +477.24539 0.915154 +480.63105 0.098092 +491.00142 0.312184 +502.31314 0.145506 +504.29286 0.847694 +505.3121 0.25745 +520.32436 0.195171 +522.29209 0.892968 +529.29789 2.471794 +530.30974 0.881368 +531.31231 0.141677 +534.30364 0.115661 +537.30352 0.108679 +540.30278 1.260674 +541.30607 0.210037 +546.33985 0.114535 +548.31903 2.355682 +549.32275 0.449694 +555.31348 4.422606 +556.31701 0.84364 +562.29866 0.113071 +573.32409 26.321207 +574.32759 5.265908 +583.30845 1.229816 +584.31195 0.215105 +601.38184 0.19382 +603.36139 0.193595 +619.39253 0.983289 +620.39621 0.208123 +629.37688 1.314619 +630.3804 0.317252 +642.38189 0.722573 +643.13653 0.15215 +643.38543 0.095502 +647.3873 4.742786 +648.3907 1.272048 +650.38714 0.248103 +650.67733 0.172647 +662.2437 0.122081 +668.03096 0.152376 +668.3976 3.820988 +669.40111 0.989934 +675.38255 0.11476 +677.36166 0.645315 +686.408 9.400544 +687.41147 2.612007 +707.0419 0.240219 +732.40375 0.129626 +748.43475 0.555782 +749.43725 0.098993 +758.41915 0.956035 +759.4227 0.276258 +776.42976 3.531328 +777.43307 1.170577 +794.44017 0.877764 +795.44322 0.222538 +805.45627 0.557359 +806.45881 0.105075 +823.4671 1.841683 +824.47026 0.601506 +878.50894 0.512423 +879.51187 0.121067 +886.51384 0.141564 +904.52459 3.163397 +905.52773 1.366987 +922.53499 15.856287 +923.53809 6.91028 +924.54081 0.130415 + +# SampleName = Maltotriose +# InChI = InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 +# InChIKey = FYGDTMLNYKFZSV-DZOUCCHMSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -261.7589440000643 +# MSLevel = MS2 +# IonizedPrecursorMass = 502.9 +# NumPeaks = 129 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +143.3 0.5 +146.2 0.2 +149 0.2 +161.1 75.1 +173 0.2 +177.2 0.8 +177.9 0.5 +179.1 17.5 +185.1 0.7 +189 0.5 +205.3 0.3 +215 1 +218.9 0.5 +221.2 5.6 +226.9 0.2 +233 0.5 +236.7 0.4 +245.2 0.7 +251 0.9 +261.9 0.2 +262.4 1.6 +263 3.1 +264.3 0.2 +279.2 0.3 +280.8 10.2 +281.4 0.2 +282.2 0.3 +282.6 0.3 +287.3 0.4 +293.3 0.5 +294.1 0.3 +305 1.7 +320.9 0.3 +323.2 3.1 +328.2 0.7 +338.1 0.2 +339 0.9 +340.3 12.9 +340.9 100 +341.6 1.7 +342.5 0.5 +343.2 0.6 +346.4 0.1 +351 0.4 +352.6 0.4 +355.8 0.2 +357.1 0.2 +359.9 0.3 +369.2 0.3 +371.1 1.7 +372 0.8 +381.1 0.2 +383.2 5.5 +387 1.3 +394 0.6 +397.1 0.6 +398 0.3 +400.9 0.6 +403.2 1.2 +406.9 0.2 +408.6 0.4 +409.1 0.2 +417.1 0.2 +419.7 0.8 +421.2 0.2 +422.4 0.3 +422.8 0.5 +424.5 0.9 +425 17.4 +425.9 0.5 +433.8 0.5 +437 0.1 +439.4 0.3 +439.9 0.4 +440.6 0.9 +441.1 0.9 +442.2 5.2 +442.9 26.9 +443.6 1.1 +447.1 0.1 +450.1 0.5 +451.3 0.3 +453.9 0.3 +454.8 0.6 +456.8 0.3 +457.9 0.7 +459.5 0.7 +461.5 0.5 +462.2 0.6 +463.1 1.2 +464 0.5 +466.1 0.3 +467.2 0.8 +470.1 2.1 +470.8 0.6 +471.4 0.6 +472.2 0.6 +473.1 0.7 +474.4 0.4 +475.9 0.5 +476.6 0.7 +478 0.9 +478.8 0.6 +480.2 1 +481.1 0.5 +482.1 0.8 +483.8 1.3 +484.5 1.3 +485 4.5 +485.5 0.4 +486 0.3 +486.8 0.9 +487.7 1 +488.6 1.5 +490 1.9 +492.4 0.7 +493 0.5 +493.8 0.6 +495.6 0.3 +496.7 0.6 +500.4 1 +501.6 0.2 +502.1 0.3 +502.8 0.2 +503.4 0.5 +505.1 0.3 +654.3 0.5 +869.8 0.3 +921.8 0.2 + +# SampleName = Arachidonic acid +# InChI = InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+ +# InChIKey = YZXBAPSDXZZRGB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 167.0457359999773 +# MSLevel = MS2 +# IonizedPrecursorMass = 303.4 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000001100000001000010001000101110100001001011001000000100000001000000110101100010000000000000000000000000000 +93.1 0.3 +95.2 0.2 +107.2 0.3 +141.1 0.5 +163.2 0.2 +177.2 0.6 +179.2 0.2 +183.3 0.2 +191.3 0.5 +197.4 0.1 +201.3 0.5 +205.3 17.1 +211.2 0.2 +217.3 0.4 +219.2 0.4 +225.3 0.2 +231.3 0.5 +233.3 0.2 +257.5 0.2 +259.3 100 +260.3 0.8 +261.3 1.2 +265.1 0.4 +267.3 1.1 +268.3 0.1 +283.4 0.5 +285.3 10.2 +286.3 0.5 + +# SampleName = N-Acetylalanine +# InChI = InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 +# InChIKey = KTHDTJVBEPMMGL-VKHMYHEASA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 49.03285200001051 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000010010000000000000010100001010001001000010000000100000010010000101111110010000000000000000000000000000 +88.1 100 +130.1 6.3 + +# SampleName = 10-UNDECENOIC ACID +# InChI = InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13) +# InChIKey = FRPZMMHWLSIFAZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 160.94612000000552 +# MSLevel = MS2 +# IonizedPrecursorMass = 183.3 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000100000000000000000000000000000000000000000100000000000001100000001000010000000100000100001001011001000000100000001000000110101000010000000000000000000000000000 +111.3 0.2 +132.1 0.2 +133.2 0.2 +139.1 0.3 +165.2 1.1 +183.2 100 +184.2 33.6 + +# SampleName = Maltotetraose +# InChI = InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 +# InChIKey = LUEWUZLMQUOBSB-AYQJAVFRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -114.5823639998298 +# MSLevel = MS2 +# IonizedPrecursorMass = 665.1 +# NumPeaks = 142 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000000000100000011100000010000000000100100000001001001100011000011110010110001011010101000111000000000000000000000000000 +203.4 0.3 +219.2 0.1 +221.2 5 +233 0.4 +245.1 0.3 +251.2 0.3 +256.9 0.3 +262.4 0.5 +263 3.2 +279.4 0.3 +281 13.9 +282.1 0.1 +292.6 0.2 +293.1 0.1 +305.2 1.1 +321.2 0.3 +321.7 0.2 +322.5 0.2 +323.2 1.6 +339.1 0.2 +339.9 0.4 +341 83.3 +341.7 0.5 +343.1 0.1 +347.4 0.3 +364.9 0.2 +369 0.2 +383.2 14.9 +383.9 0.2 +400.7 0.2 +406 0.3 +422.9 0.6 +424.5 5.6 +425.1 38.3 +425.8 0.3 +434.2 0.4 +440.4 0.2 +441 0.2 +441.5 1.2 +442.2 10.3 +442.9 59.1 +443.6 0.4 +444.1 0.3 +445.2 0.2 +456.3 0.2 +461 0.3 +467.2 0.3 +483.4 0.3 +483.9 0.8 +485 1 +501.4 0.2 +502.3 4.5 +502.9 100 +503.6 0.9 +504.3 0.4 +520.9 0.1 +532 0.6 +543.2 0.4 +544.1 0.1 +545.3 20.8 +545.9 0.4 +549 0.7 +557 0.4 +561.5 0.4 +567 0.2 +570.2 0.2 +571.2 0.3 +574.7 0.4 +575.9 0.1 +579.6 0.4 +580.3 0.3 +585.1 0.1 +585.7 0.1 +587.1 47.7 +587.7 0.3 +588.8 0.2 +591 0.3 +593.6 0.5 +602.5 0.2 +603.2 0.5 +604.3 8.9 +605 53.1 +605.7 0.4 +606.5 0.1 +609.2 0.5 +613.8 0.4 +615.5 0.3 +616.4 0.3 +618.7 0.7 +619.9 0.3 +620.7 0.2 +621.2 0.3 +621.7 0.2 +624 0.6 +625 0.4 +625.6 0.2 +627.9 0.2 +628.5 0.3 +629.3 0.6 +631.8 0.8 +632.7 0.5 +633.5 0.8 +634.6 0.4 +635.4 0.5 +636.9 0.2 +637.4 0.7 +637.9 0.9 +638.5 0.1 +639 0.1 +639.9 0.4 +640.8 0.7 +641.8 1.4 +642.4 0.9 +643.6 0.9 +644.3 0.2 +644.8 1.2 +646.3 2.6 +647 1.8 +648.2 0.7 +649.3 0.1 +650 1.2 +650.9 1 +651.5 0.4 +652.3 1.6 +653 0.7 +653.8 0.8 +654.3 0.4 +655 0.6 +655.7 0.3 +656.4 0.6 +657.8 0.8 +663.9 0.3 +664.8 0.2 +665.8 0.4 +675.9 0.3 +690.4 0.4 +857.7 0.2 +859.8 0.5 +885.6 0.2 +906.5 0.5 +975.5 0.4 +989 0.4 + +# SampleName = Glycerophosphorylcholine +# InChI = InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1 +# InChIKey = SUHOQUVVVLNYQR-MRVPVSSYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 258.1 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000011000000000000000001100001000000000000001001010000000100110011101010000101010100101100110100010101010111000001111000011110011011111110010000000000000000000000000000 +86.2 0.1 +104.1 100 +105.1 1.2 +125.1 0.2 +184.1 0.4 +199.1 0.2 +240.1 0.4 + +# SampleName = HXGXA +# InChI = InChI=1S/C23H39N7O6/c1-12(2)6-17(30-20(32)16(24)8-15-9-25-11-27-15)21(33)26-10-19(31)29-18(7-13(3)4)22(34)28-14(5)23(35)36/h9,11-14,16-18H,6-8,10,24H2,1-5H3,(H,25,27)(H,26,33)(H,28,34)(H,29,31)(H,30,32)(H,35,36) +# InChIKey = WXNAHZWQHGJJCT-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -103.45796799998652 +# MSLevel = MS2 +# IonizedPrecursorMass = 510.2 +# NumPeaks = 60 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000011000000011011110011000001110011000100010000011100101011111001010011000011111101010111101111111111011000000000000000000000000000 +161.2 0.2 +166.1 1.2 +171.1 0.3 +178.2 7 +179.2 0.6 +189.3 0.2 +190.2 0.5 +203.2 1.7 +206.1 1.5 +207.2 0.2 +223.2 15 +224.2 1.3 +233.4 0.3 +234.2 2.9 +235.2 0.3 +239.2 1.6 +240.1 0.2 +242.1 0.2 +245.2 0.1 +251.1 100 +252.2 8.9 +256 0.1 +260.1 0.4 +262.3 0.2 +263.2 0.2 +284.1 3.1 +285.1 0.4 +290.2 21.1 +291.2 2.8 +308.2 14.3 +309.2 1.8 +319.2 0.2 +327.2 0.3 +336.2 0.5 +355.1 0.6 +373.2 8.7 +374.2 1.1 +375.3 0.3 +376.3 0.3 +379.2 0.3 +383.2 0.6 +385.3 0.4 +386.3 0.3 +393.2 16.5 +394.2 2.9 +403.2 2.6 +404.3 0.6 +407.2 0.2 +421.2 89.7 +422.2 12.5 +439.3 1.1 +440.2 0.2 +447.3 0.2 +464.2 1.5 +465.3 0.8 +474.3 1.6 +475.2 4.2 +476.3 0.9 +492.2 49.4 +493.3 9.1 + +# SampleName = Hyodeoxycholic acid +# InChI = InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 +# InChIKey = DGABKXLVXPYZII-SIBKNCMHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 114.61623999997528 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.4 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +135.2 0.9 +143.2 1.6 +145 0.2 +175.5 2 +191.4 1.3 +196.2 0.5 +198.1 0.6 +207.9 0.1 +220.2 0.6 +225.2 0.3 +233.3 0.2 +243.4 1.5 +246.1 1.7 +251.4 0.1 +267.2 0.9 +273.5 1.6 +275.1 0.1 +285.4 0.6 +287.4 1.1 +288.4 0.5 +290.2 1.7 +311.3 1.3 +315.3 0.5 +316.2 0.4 +318.3 1.3 +319.3 0.4 +326.3 0.2 +327.3 2.1 +328.4 0.1 +328.8 4.3 +329.4 6.5 +330.5 2.4 +331.2 2.9 +337.3 0.2 +338.4 0.3 +339.1 0.3 +344.4 0.1 +345.3 0.7 +346.9 0.6 +347.4 0.5 +353.4 0.2 +353.9 0.8 +355.4 8.8 +356.3 3 +360.5 0.7 +363 0.6 +363.5 0.6 +364.2 1.7 +371.4 0.7 +372.2 0.6 +373.3 100 +374.3 23.1 +375.2 0.4 +379.1 0.1 +390.9 2.7 +391.4 1.5 +392.4 1.2 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 2.846376000007922 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.1 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +159.2 0.2 +187.2 0.1 +188.1 100 +189.1 0.4 + +# SampleName = PIPERINE +# InChI = InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +# InChIKey = MXXWOMGUGJBKIW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 56.2305319999723 +# MSLevel = MS2 +# IonizedPrecursorMass = 286.2 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000100000000000000000000000000001000000000000001001100000010110000010001011110001000111110001101111000011000000011000001111101011111111011111000000000000000000000000000 +84.1 0.3 +86.1 0.2 +112.1 0.5 +134.5 0.3 +135.1 2.9 +136.1 0.1 +143.1 0.2 +150.2 0.3 +151.2 0.2 +171.1 0.3 +173.1 1.2 +174.2 0.2 +185.2 0.1 +201.1 100 +202.1 5.3 +203.2 0.3 +215.1 0.4 +216.3 0.1 +218.1 0.2 +258.2 0.1 +268.2 0.1 + +# SampleName = Pipecolate +# InChI = InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +# InChIKey = HXEACLLIILLPRG-YFKPBYRVSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 13.745408000005455 +# MSLevel = MS2 +# IonizedPrecursorMass = 130.1 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000001000000100000001100010010100010000001100000100111001011010000011100000001101101111111010111000000000000000000000000000 +84.1 100 +85.2 2.1 +111.1 0.4 +112.1 0.1 +130.2 1.1 + +# SampleName = Rolitetracycline +# InChI = InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1 +# InChIKey = YHDPWEWZPGTMMU-UKTGLLKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6689839998443858 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.23471 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000001000010100000000000000101000010010000000000001000001011110000110110011111011101110001001011110011100110001111010100111111111111111111111111111111000000000000000000000000000 +84.0807 100 +154.05 9.03533 +337.0685 1.78057 +365.0663 1.36685 +410.1226 23.03668 +428.1327 1.62364 + +# SampleName = Tetramisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2 +# InChIKey = HLFSDGLLUJUHTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646160000229884 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.08006 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +205.0773 100 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-XWWYUOLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602199999861114 +# MSLevel = MS2 +# IonizedPrecursorMass = 516.29961 +# NumPeaks = 105 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +55.0527 5.28967 +67.0528 6.29843 +69.0689 3.38611 +70.0282 1.03502 +79.0536 6.38719 +81.0694 13.84191 +83.0481 2.40614 +83.0857 3.80952 +85.0649 2.35217 +91.0546 8.1804 +93.0701 14.33369 +95.0856 14.98141 +97.1014 1.32902 +105.0704 21.38659 +107.0862 18.74775 +108.0119 9.06801 +109.0609 1.26424 +109.102 9.52141 +117.0705 5.80185 +119.0858 22.96989 +121.1014 8.8569 +123.0811 4.12499 +123.1202 1.93235 +126.0225 100 +128.0642 1.20907 +129.0705 4.98621 +131.0869 15.74907 +133.1019 18.50786 +135.117 6.11131 +137.0976 1.99112 +141.0702 1.48615 +142.0785 2.4997 +143.0868 18.21998 +144.0939 1.63848 +145.1022 24.62516 +147.1173 13.00228 +149.0949 2.23941 +149.1142 1.78601 +149.1347 1.93595 +155.0863 6.45796 +156.0939 2.67842 +157.1021 33.76514 +158.1099 1.03526 +159.1179 23.47367 +161.1326 6.5851 +163.1149 1.77762 +164.0376 1.08084 +167.086 2.24061 +168.0945 1.11047 +169.1022 13.60202 +170.1086 2.64963 +171.1176 22.58606 +173.132 8.30395 +175.129 5.24049 +177.1305 1.24745 +179.0859 1.95514 +181.1022 4.90464 +182.1104 1.10783 +183.1182 20.35504 +184.1256 1.55212 +185.086 2.38815 +185.1317 25.80065 +187.1418 9.03922 +189.1409 2.80916 +193.1027 1.6001 +194.1102 3.79753 +195.1188 5.17692 +196.1257 3.1762 +197.1336 8.79693 +198.1408 1.27384 +199.1489 20.65491 +201.164 5.2273 +207.1165 1.96593 +208.0644 4.47763 +208.1267 1.06861 +209.1334 31.31822 +210.1405 2.42533 +211.1484 9.97601 +212.1447 1.0481 +213.1645 13.33813 +215.1729 2.59686 +221.1335 2.0427 +223.1488 5.18412 +225.1639 7.24001 +227.1563 16.28883 +229.1588 2.19024 +235.1496 1.96713 +237.1643 3.93667 +239.18 7.23042 +241.1842 4.13578 +243.1752 1.12858 +249.1628 1.83999 +251.1788 1.3578 +253.1928 2.42773 +254.202 1.02627 +263.1793 2.65563 +265.1927 1.18388 +267.1996 1.00984 +277.1954 1.77162 +281.1989 1.11515 +293.2273 3.03107 +295.2288 5.29447 +309.237 1.3614 +319.2429 5.09656 +337.2541 1.83639 + +# SampleName = 5mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MLMPJIZPFXGYRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +63.76359 10.323523 +79.862596 100 +82.696249 7.169813 +98.808973 43.734213 +119.269238 4.847166 +129.942202 87.912833 +180.217486 29.160605 +229.655357 38.33094 +280.075213 6.577335 +365.12558 7.322149 +413.197399 9.676941 +498.731412 6.661382 + +# SampleName = 5mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MLMPJIZPFXGYRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +279.808336 1.394091 +294.71897 1.708852 +379.786819 8.077664 +499.080369 100 + +# SampleName = Tetramisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2 +# InChIKey = HLFSDGLLUJUHTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646160000229884 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.08006 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +61.0108 4.5383 +74.0062 3.36439 +77.0389 3.24099 +79.0548 5.00621 +86.0067 2.46667 +88.0228 5.73085 +91.0546 70.22774 +95.0497 1.27867 +103.0548 13.01035 +104.0588 4.51346 +105.0706 17.46998 +106.0662 2.50311 +115.0549 10.19876 +117.0656 35.25052 +118.0659 23.78468 +119.0809 2.99337 +120.081 1.61242 +123.0269 73.58178 +127.0511 2.24596 +128.0615 22.17391 +129.0707 18.84058 +130.0657 12.97723 +131.0733 9.22153 +132.0813 8.16149 +135.0269 7.29193 +144.0811 8.98551 +145.0713 9.01449 +146.0592 1.88406 +146.0969 8.7619 +148.0226 2.62816 +150.0375 9.5942 +178.0689 100 +188.0539 2.39669 +205.0798 27.2588 + +# SampleName = isoPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = NIKYAXWJPSOKTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.743136 100 +83.050121 17.919082 +94.95558 4.703019 +98.850482 78.158592 +130.226443 70.687407 +168.980566 12.427546 +229.57715 12.437044 +367.544621 8.656599 + +# SampleName = Terfenadine +# InChI = InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 +# InChIKey = GUGOEEXESWIERI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6644479999522446 +# MSLevel = MS2 +# IonizedPrecursorMass = 472.32167 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100110011011011000011101001101111011011111111111000000000000000000000000000 +454.3111 1.56163 +472.3177 100 + +# SampleName = Thiethylperazine +# InChI = InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3 +# InChIKey = XCTYLCDETUVOIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6640720000063993 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.18823 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000100000000001000111000110100001000010110001000001101110101110010011000001011000101101111001011010111101000000000000000000000000000 +70.065 100 +84.0814 1.3946 +98.0857 14.14925 +113.1082 42.0151 +141.1391 6.49826 +167.0742 3.93148 +179.0742 8.70209 +186.0392 2.16957 +198.0395 3.16202 +199.0468 3.67886 +204.0826 1.10743 +205.089 1.25726 +206.0977 4.14053 +207.1061 1.12282 +210.0386 4.01858 +211.0465 22.90941 +212.054 7.03833 +223.0463 1.0601 +224.0533 3.53368 +230.0109 5.89721 +238.0695 5.58943 +239.0783 4.18118 +240.0853 12.56098 +242.0119 1.75726 +243.0189 5.75494 +244.0275 1.87108 +259.0501 1.14547 + +# SampleName = Thiethylperazine +# InChI = InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3 +# InChIKey = XCTYLCDETUVOIP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6640720000063993 +# MSLevel = MS2 +# IonizedPrecursorMass = 400.18823 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000000000000000010000100000000001000111000110100001000010110001000001101110101110010011000001011000101101111001011010111101000000000000000000000000000 +70.0651 23.574 +98.0899 4.67121 +113.1079 78.77582 +141.1392 100 +211.0463 1.34186 +239.0781 14.12735 +240.0853 3.1931 +243.0191 1.43377 +259.0502 4.85693 +272.0578 18.70002 +300.0897 3.19879 +400.192 5.24161 + +# SampleName = Tetramisole +# InChI = InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2 +# InChIKey = HLFSDGLLUJUHTE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6646160000229884 +# MSLevel = MS2 +# IonizedPrecursorMass = 205.08006 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000001000000000010000000000000010000000000000011101010110100000001000110001100001100000111110000011000000011000101001101001011010011101000000000000000000000000000 +59.9935 1.38348 +61.0111 1.80006 +65.0384 4.64838 +74.0065 1.4456 +77.0392 13.1725 +78.0471 2.52003 +79.0546 6.88111 +86.0068 1.06559 +88.0222 1.16746 +90.0475 2.53043 +91.0547 100 +95.0498 4.91328 +102.0466 1.26175 +103.0546 18.234 +104.0609 5.32955 +105.0707 8.52728 +106.0656 1.34437 +115.0552 12.72154 +116.0579 1.11384 +117.0609 20.79155 +118.066 7.80196 +119.0691 1.11164 +123.0272 21.88584 +127.055 2.84327 +128.0619 21.95522 +129.0704 3.117 +130.0658 21.21097 +131.074 3.58562 +132.0816 2.71208 +135.0272 1.7906 +144.0817 3.24188 +145.0662 4.7619 +150.0373 1.02018 +178.0695 5.35162 + +# SampleName = Terfenadine +# InChI = InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 +# InChIKey = GUGOEEXESWIERI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6644479999522446 +# MSLevel = MS2 +# IonizedPrecursorMass = 472.32167 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100110011011011000011101001101111011011111111111000000000000000000000000000 +57.0699 47.81057 +68.0491 1.05474 +69.0574 2.21728 +80.0495 1.33984 +82.0661 4.60019 +83.0743 2.01071 +91.055 12.82723 +96.0801 4.25274 +98.0961 2.36816 +105.0713 3.01761 +111.1051 3.54355 +117.0705 3.91718 +120.0806 1.19205 +122.0974 2.85816 +124.1118 6.74441 +128.062 1.62446 +129.07 18.74108 +131.0858 16.79676 +132.0845 1.79081 +141.0697 1.5138 +143.0856 4.53356 +147.1173 13.13184 +155.0871 1.797 +161.0965 6.52546 +167.0859 3.72442 +170.0954 1.58972 +171.1044 1.26678 +172.1151 1.39791 +178.0785 1.12208 +181.0996 1.16468 +187.1484 2.87244 +191.0857 1.76107 +203.1439 11.03522 +204.0928 1.62232 +205.102 3.46264 +216.0927 2.46549 +216.1725 1.44741 +218.1086 1.41433 +219.1142 3.41266 +228.1745 1.59995 +230.1898 5.91623 +231.1178 2.35126 +242.1867 1.82366 +248.1425 1.43075 +250.1587 2.95574 +260.1417 1.3772 +262.1584 27.98667 +268.2056 13.1366 +270.2177 1.46525 +280.1656 1.81604 +288.1733 7.97239 +420.2713 1.11185 +436.3007 100 +454.3104 14.62161 + +# SampleName = Thiothixene +# InChI = InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- +# InChIKey = GFBKORZTTCHDGY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6648319999840169 +# MSLevel = MS2 +# IonizedPrecursorMass = 444.17806 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000000011001000000000000011000100111100100100000111100101000110100001100011111001100001100111101110110011100000111001101101111001011011111111000000000000000000000000000 +58.0645 1.6994 +68.0493 3.76726 +69.0564 1.94464 +70.065 23.73214 +72.0806 1.15536 +82.0656 6.35714 +83.0638 3.73393 +84.0804 2.76369 +85.0786 1.54167 +96.0808 7.14286 +97.0774 8.3631 +98.0851 21.90476 +111.0925 6.69048 +112.101 1.4631 +113.1075 1.82202 +124.1002 1.33333 +125.1082 1.65893 +139.1232 4.2256 +165.0705 2.20595 +178.0785 1.27262 +184.0352 1.64107 +185.0434 2.68988 +196.0354 15.33333 +197.0431 25.44643 +202.0786 11.28571 +203.0867 14.64286 +204.0937 2.10357 +208.0356 1.70952 +209.0423 2.40536 +210.051 7.52976 +211.0579 1.51845 +213.0378 17.08929 +220.0359 1.05 +221.0426 100 +222.0503 4.65714 +223.0587 2.26548 +225.0731 1.96429 +233.0423 1.33095 +234.0506 29.09524 +235.0584 57.70833 +236.0661 14.95238 +237.0723 3.8869 +250.0674 2.4119 +251.0578 1.09524 +253.0694 4.39762 +304.0475 3.76548 + +# SampleName = Thonizide +# InChI = InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 +# InChIKey = IOYZYMQFUSNATM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.43759 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000100001000000000000000000100000000000000010000000010010110000110000001000010100000101001111110101110011111000101011001111101111011011110111111000000000000000000000000000 +121.0656 5.80854 +122.0689 1.95246 +242.1293 100 +243.1322 81.3066 +512.4434 8.51552 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 +# InChIKey = OIGNJSKKLXVSLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600040000535046 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.20161 +# NumPeaks = 137 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.0171 1.60857 +55.0534 3.01002 +65.0365 2.04728 +67.053 8.0649 +69.0328 2.45873 +69.0694 1.48798 +77.0379 21.3141 +79.054 19.04247 +81.0703 7.48397 +91.0541 73.95833 +93.0697 17.54006 +95.0489 9.33894 +95.0868 3.86859 +97.0655 1.61018 +103.0538 10.23638 +104.063 1.87179 +105.0698 34.77564 +107.0483 13.54968 +107.0877 6.47837 +108.0573 1.10256 +109.0644 4.96394 +109.1053 1.02204 +111.0826 1.21955 +115.0541 22.49199 +116.0619 5.77724 +117.0695 24.91987 +118.069 1.18109 +119.0856 38.36538 +121.0647 100 +123.0801 1.70994 +127.0529 3.35337 +128.0618 36.13381 +129.07 22.41987 +130.0774 9.88381 +131.0469 5.97756 +131.0844 12.27163 +132.0567 27.5641 +133.0644 3.91947 +133.1016 2.23438 +135.0807 6.86699 +141.0699 16.77083 +142.0781 8.33734 +143.0852 16.49439 +144.0567 10.09215 +145.0653 32.07933 +145.104 5.8734 +146.0721 6.61859 +147.0804 56.37019 +152.0622 5.88542 +153.0699 10.07612 +154.0782 4 +155.0842 12.1234 +156.089 1.76763 +157.0655 11.59054 +157.1085 1.05609 +158.0724 41.10577 +159.0801 15.44071 +160.0884 1.30008 +161.0962 3.43109 +163.0939 1.42268 +165.0701 19.6875 +166.0797 5.6891 +167.0859 7.23958 +168.0855 2.10657 +169.0652 12.89663 +169.1085 1.41707 +170.0723 5.18029 +171.0804 40.70513 +172.0896 3.20954 +173.0963 12.20353 +177.0673 1.59095 +178.0756 13.70192 +179.085 19.05048 +180.0929 5.72516 +181.0683 19.65946 +182.0735 8.54968 +183.0822 6.01362 +184.0877 2.82853 +185.0968 3.54247 +189.0704 8.46154 +190.077 9.90785 +191.0862 11.56651 +192.0942 6.02965 +193.0989 7.39583 +194.0733 9.89183 +195.0798 22.53606 +196.0884 12.48397 +197.0958 7.98478 +198.1026 1.32492 +199.1089 1.40825 +202.0765 5.81731 +203.0849 7.41186 +204.0943 3.83534 +205.0997 6.9992 +206.0949 4.31891 +207.0809 13.40545 +207.1276 1.09215 +208.0874 17.60016 +209.097 20.5008 +210.1015 4.74359 +211.1114 5.33654 +215.0858 6.65465 +216.0948 3.66787 +217.1018 4.59936 +218.0861 4.01442 +219.0874 8.16907 +220.0869 3.0645 +221.096 12.1234 +222.102 8.88622 +223.111 11.84295 +224.1193 1.4992 +225.1208 1.00681 +226.0777 1.11178 +227.0843 1.81971 +228.0929 2.79527 +229.102 4.07452 +231.0881 6.35417 +232.0868 4.08253 +233.0995 6.00962 +234.1019 3.51522 +235.1085 5.46474 +236.1193 2.74359 +237.1255 2.39103 +240.0944 1.00801 +241.0977 2.07812 +243.1108 1.45473 +244.0874 3.8746 +245.0949 4.79167 +246.1004 2.66787 +247.1099 3.82332 +249.1459 3.15304 +251.1419 11.07372 +258.1023 2.73918 +259.1104 4.48317 +261.1273 1.24519 +265.1569 2.26002 +273.1258 1.44391 + +# SampleName = Rolitetracycline +# InChI = InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1 +# InChIKey = YHDPWEWZPGTMMU-UKTGLLKZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6689839998443858 +# MSLevel = MS2 +# IonizedPrecursorMass = 528.23471 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000001000010100000000000000101000010010000000000001000001011110000110110011111011101110001001011110011100110001111010100111111111111111111111111111111000000000000000000000000000 +84.0809 100 +98.0605 4.49073 +126.0547 1.19168 +154.0498 2.9882 +226.0629 1.27431 +241.0847 3.85441 +251.0701 1.05509 +267.0637 2.9213 +269.0796 3.50422 +334.0461 1.3991 + +# SampleName = Prednisolone +# InChI = InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 +# InChIKey = OIGNJSKKLXVSLS-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600040000535046 +# MSLevel = MS2 +# IonizedPrecursorMass = 361.20161 +# NumPeaks = 147 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +55.0538 1.95463 +67.0542 4.96245 +69.033 2.09637 +69.0699 1.04944 +71.0491 1.16176 +77.0387 4.85607 +79.054 8.99562 +81.0703 6.78661 +83.05 1.11733 +91.0548 29.84355 +93.0699 12.91615 +95.0488 3.13517 +95.0866 5.96996 +97.0658 2.06477 +103.0541 3.61702 +105.0706 22.29662 +107.0469 3.19462 +107.086 11.81164 +109.0657 4.42115 +109.1018 3.14456 +111.0797 1.50438 +115.0547 7.36546 +116.0632 1.36796 +117.0704 13.301 +119.0862 29.43054 +121.0651 83.22904 +123.0814 2.47372 +128.0625 11.92115 +129.0704 9.83104 +130.0773 4.94681 +131.0415 1.13705 +131.086 11.22653 +132.0568 10.10638 +133.0629 4.22403 +133.1028 6.17021 +135.0811 14.75282 +141.0694 6.28285 +142.0791 3.31039 +143.0858 11.77096 +144.0578 3.73592 +145.0668 22.75031 +145.1043 12.03066 +146.0744 4.70275 +147.081 100 +149.0965 1.20432 +152.0614 1.2622 +153.0697 4.78098 +154.0794 1.84981 +155.0861 11.05757 +156.0921 1.45275 +157.0647 2.653 +157.0811 2.28817 +157.1019 2.46464 +158.0733 26.68335 +159.0821 19.15207 +160.0891 1.87547 +161.0967 9.07384 +163.0784 2.38642 +165.0719 5.77284 +166.077 2.78567 +167.0853 4.30225 +168.0891 1.56946 +169.0776 6.57384 +170.0735 3.93617 +171.0817 66.30163 +172.0887 3.64831 +173.0972 37.79725 +175.1112 1.60982 +178.0787 4.76846 +179.0878 8.5607 +180.0956 3.62954 +181.0814 6.35795 +181.1049 2.61984 +182.0721 3.60451 +183.0831 5.76345 +184.0883 3.35106 +185.0971 7.99124 +187.1128 1.92584 +189.0736 2.00907 +190.0789 6.30163 +191.087 6.02003 +192.0925 4.0582 +193.1023 5.7572 +194.0816 4.74656 +195.0829 16.36733 +196.0893 10.4005 +197.0971 10.81977 +198.1064 3.44493 +199.1118 4.05194 +202.08 1.67678 +203.0851 3.19775 +204.0956 2.51408 +205.1011 6.37046 +206.1094 3.11671 +207.0948 6.62703 +208.0887 18.50438 +209.0971 20.25657 +210.1044 8.19149 +211.1125 10.2378 +212.119 2.04036 +213.1245 1.57416 +215.0871 2.5873 +216.0943 1.8204 +217.102 3.03974 +218.0902 1.98154 +219.0983 6.24531 +220.092 2.65019 +221.0987 11.17021 +222.1051 11.44869 +223.1118 18.19462 +224.1197 5.52879 +225.1272 3.41364 +226.1379 1.70181 +228.0913 1.06758 +229.1019 1.99093 +230.1109 1.11045 +231.0997 4.99374 +232.0891 3.29474 +233.101 6.86796 +234.1044 5.53817 +235.1128 6.64894 +236.1185 4.2209 +237.1279 7.9224 +238.1335 1.63486 +239.1427 3.01345 +241.1016 2.02816 +243.1217 1.21151 +244.0937 2.23936 +245.0987 5.49124 +246.1062 3.22278 +247.1116 5.36608 +248.1202 4.52441 +249.1454 8.95807 +250.1323 1.82854 +251.1434 27.86608 +258.0982 1.22966 +259.1111 8.20401 +260.1243 1.26971 +261.1286 3.0194 +262.1352 1.54443 +263.1381 1.44806 +264.1509 1.46527 +265.1591 5.86984 +266.1656 2.57416 +273.1294 2.72591 +274.1374 1.87109 +279.1473 1.32572 + +# SampleName = Thonizide +# InChI = InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 +# InChIKey = IOYZYMQFUSNATM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 511.43759 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000100001000000000000000000100000000000000010000000010010110000110000001000010100000101001111110101110011111000101011001111101111011011110111111000000000000000000000000000 +121.0666 100 +122.0702 31.16861 + +# SampleName = Tenoxicam +# InChI = InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+ +# InChIKey = WZWYJBNHTWCXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6661680000092929 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.02704 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000001000000000011001010000101000001000100111100010100000101110101010000110011111111011001100010100001001110111100110101110110111110101110101111111111000000000000000000000000000 +70.994 9.68116 +78.0326 68.29952 +84.0048 1.09179 +86.9916 1.13623 +94.0556 2.39227 +95.0598 100 +96.0436 57.29469 +102.9674 2.96425 +110.9916 4.48406 +114.9674 4.1971 +121.0392 58.88889 +130.9628 4.23285 +142.9612 6.91111 +158.9547 3.16908 + +# SampleName = TRIPELENNAMINE +# InChI = InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 +# InChIKey = UFLGIAIHIAPJJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6663280000225313 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.18149 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001100110100110010001000101011000101101111001011010111101000000000000000000000000000 +91.0548 4.72957 +119.0608 5.0282 +120.0687 3.37599 +211.1215 100 + +# SampleName = Taurocholate +# InChI = InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1 +# InChIKey = WBWWGRHZICKQGZ-XWWYUOLUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6602199999861114 +# MSLevel = MS2 +# IonizedPrecursorMass = 516.29961 +# NumPeaks = 102 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001000100101100001101000100001001000000101110001100111011101011100111110000101111111000101111010111111011011111110111000000000000000000000000000 +55.0536 1.25434 +67.0534 1.95261 +69.0689 1.46603 +79.055 2.23591 +81.0699 7.77672 +83.048 1.83254 +83.0866 2.49184 +85.066 3.41969 +91.0555 2.14323 +93.0706 6.38441 +95.0861 9.26277 +97.1018 1.40074 +105.0708 10.21906 +107.0868 12.72249 +108.0124 3.33544 +109.102 7.71459 +117.0709 2.25487 +119.0864 12.19589 +121.1024 7.79358 +123.0824 4.56135 +123.119 2.64455 +125.0973 1.31964 +126.0233 100 +129.0716 1.60927 +131.0875 8.76883 +133.1021 12.41706 +135.1181 6.68878 +137.0975 2.71933 +143.0867 8.198 +145.1032 15.97683 +147.1181 11.46919 +149.0998 4.38231 +149.1362 1.99684 +155.0874 2.85729 +157.103 18.35703 +159.1189 21.21116 +161.1338 8.23275 +163.1178 3.37125 +164.0397 1.41654 +169.103 7.52185 +171.1193 14.09163 +173.1336 8.37599 +175.1086 2.54134 +175.1281 4.56556 +175.1519 2.62665 +177.1299 2.69826 +180.035 1.08057 +181.1027 2.43813 +183.1187 13.16482 +185.0887 2.62454 +185.1329 22.54871 +187.1392 10.21696 +189.1418 5.54292 +191.1457 1.05635 +194.0506 1.0515 +195.1192 3.30384 +196.1263 1.0911 +197.1346 8.38231 +199.1496 31.51132 +201.1638 7.20379 +203.1475 2.18009 +207.1194 1.08373 +208.066 20.73723 +209.1347 43.01211 +211.1504 15.51343 +213.1657 28.07794 +215.1743 6.51711 +217.1626 1.29542 +221.1347 1.33544 +222.0822 1.12375 +223.1517 7.87256 +225.1649 12.17483 +227.1558 47.44602 +229.1613 6.7941 +231.1756 1.30068 +234.0809 1.66719 +235.1484 2.63402 +237.1664 7.38599 +239.1807 6.55924 +241.188 12.96472 +243.1769 4.7446 +248.0966 2.96156 +249.1661 3.10374 +251.182 2.51606 +253.1933 4.06951 +254.2047 1.66509 +255.1821 4.20537 +262.1121 1.56398 +263.182 5.38915 +265.1958 2.46235 +267.1921 2.37072 +277.1967 4.15903 +279.2136 1.91575 +281.2018 3.36704 +283.2223 1.36388 +291.2141 1.35018 +293.2286 6.13481 +295.2369 13.10163 +309.2544 5.10374 +319.2446 28.76251 +337.2559 21.64297 +462.2726 2.54344 + +# SampleName = Mefenamic acid +# InChI = InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) +# InChIKey = HYYBABOKPJLUIN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652800000210846 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.11822 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000100000000000000100000000011011000010101000100001100111100101111111111000000000000000000000000000 +224.1063 89.21215 +242.1164 100 + +# SampleName = Terfenadine +# InChI = InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 +# InChIKey = GUGOEEXESWIERI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6644479999522446 +# MSLevel = MS2 +# IonizedPrecursorMass = 472.32167 +# NumPeaks = 98 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000011000000000110001100000010100010000001100000100110011011011000011101001101111011011111111111000000000000000000000000000 +56.0496 2.92535 +57.0703 100 +68.051 3.88867 +69.057 3.71622 +70.065 4.861 +79.0551 1.4897 +80.0507 5.34556 +81.0661 1.89447 +82.0661 13.93179 +83.0739 6.11776 +84.0818 1.85006 +91.0552 47.9408 +94.0668 2.82239 +95.0775 1.53539 +96.0819 13.82239 +97.09 1.04891 +98.0975 7.74131 +103.0575 1.88031 +105.0339 1.67181 +105.0706 14.36293 +107.0898 1.31145 +108.0816 1.58816 +110.0957 2.68147 +111.1063 3.62162 +115.0547 6.46075 +116.0628 1.91184 +117.0708 16.95624 +119.0856 7.92149 +120.0826 4.64286 +121.0921 1.12999 +122.0958 6.55084 +124.1134 16.29987 +128.064 10.05792 +129.0712 43.24968 +130.0694 1.54054 +131.0867 40.65637 +132.0928 8.43629 +133.1017 1.03604 +141.0708 5.03411 +142.0773 1.27349 +143.0864 7.98584 +144.0859 1.24003 +145.0654 2.83912 +145.1017 4.06242 +146.0746 1.76834 +146.1117 2.79794 +147.1177 32.03346 +152.0655 1.35328 +153.0701 2.89254 +155.0876 5.34299 +156.081 2.07272 +157.0988 2.60296 +158.0964 1.43629 +159.1201 1.90412 +161.0979 29.73616 +165.0714 2.40798 +166.0771 1.19627 +167.0873 11.84685 +170.0976 5.82883 +171.1115 4.8713 +172.1146 2.30309 +174.1261 1.39833 +178.0784 3.97169 +179.0869 1.20206 +181.1008 1.34813 +184.117 2.12677 +187.1515 1.57529 +188.1199 1.40476 +190.0795 2.37452 +191.0876 7.30373 +192.0967 1.06757 +193.1032 1.01287 +202.0828 1.05856 +203.0891 3.92149 +203.1436 11.25483 +204.0956 9.56242 +205.1028 7.9408 +215.0871 4.81725 +216.0947 5.17375 +217.1012 2.53024 +218.1124 7.32947 +219.1161 3.66409 +228.1766 1.92149 +229.1018 1.41377 +230.19 3.11969 +231.1156 3.14672 +233.1257 1.55084 +234.1273 1.139 +247.1399 1.26963 +254.1881 1.25097 +256.2088 1.57207 +260.1435 3.06306 +262.158 18.3269 +268.2066 9.85843 +270.2234 5.20206 +288.1742 5.88095 +420.2706 3.3314 +436.3047 8.62934 + +# SampleName = Testosterone_Propionate +# InChI = InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1 +# InChIKey = PDMMFKSKQVNJMI-PPRDLICTSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6591160000652962 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.24308 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000101110100001001111001000100001010111011010110101100111000000000000000000000000000 +57.0332 8.92067 +67.0533 1.29136 +69.0697 1.44854 +79.0542 6.03804 +81.0701 8.65969 +83.0491 3.75995 +91.0544 2.79416 +93.0699 6.85638 +95.0851 6.07933 +97.0649 94.72132 +105.07 6.85344 +107.0854 5.65173 +109.0646 100 +109.1037 1.48924 +117.0697 1.15408 +119.0859 7.58921 +121.0645 2.30905 +121.1012 3.96786 +123.0804 10.65173 +129.0705 1.12887 +131.0856 3.22471 +133.1015 5.83014 +135.1172 2.28694 +143.0844 2.85462 +145.1004 6.75759 +147.1163 7.70422 +149.0955 1.32852 +149.1333 2.19109 +155.0843 1.53052 +157.1021 4.09024 +159.1165 6.16485 +161.1325 4.44559 +163.1102 2.30905 +163.1473 2.06134 +169.1015 1.77381 +171.1163 4.40725 +173.1325 4.03421 +175.1481 10.01327 +177.1267 2.42701 +183.1168 2.77057 +185.132 2.7573 +187.1474 3.75405 +189.1254 1.04689 +189.1633 1.53495 +197.1329 4.33206 +199.1481 1.39561 +201.1627 2.06871 +211.1479 3.50339 +213.1627 3.72457 +225.1626 1.63521 +227.1798 1.20215 +253.1939 8.04335 +271.2038 4.00029 +289.2128 2.40195 + +# SampleName = Salmeterol +# InChI = InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 +# InChIKey = GIIZNNXWQWCKIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6653359999972963 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.28020 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100010011100010000100010000101110000100010011111011000001110011111101111011111011111000000000000000000000000000 +55.0539 7.74046 +65.0374 1.42126 +77.0389 1.61363 +79.0545 4.55168 +91.0544 100 +93.0708 3.06097 +98.0975 1.22563 +103.0558 4.11803 +105.0701 14.66906 +107.0508 1.42061 +107.0864 2.04304 +110.0953 1.01761 +115.0545 2.36681 +117.0673 4.34627 +118.0642 1.63221 +119.0744 2.13759 +120.0808 3.99413 +121.0651 9.9837 +129.0686 1.26997 +130.0664 4.6984 +131.0501 2.05282 +131.084 1.76068 +132.082 1.93414 +133.0628 23.01924 +134.0642 1.24682 +135.0793 6.10042 +145.0636 1.57222 +146.0594 3.15031 +147.0683 4.81578 +148.0754 6.84382 +149.0849 1.87708 +160.0753 3.32573 +162.0892 1.04728 +230.1504 1.5207 + +# SampleName = Tenoxicam +# InChI = InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+ +# InChIKey = WZWYJBNHTWCXIM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6661680000092929 +# MSLevel = MS2 +# IonizedPrecursorMass = 338.02704 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000001000000000011001010000101000001000100111100010100000101110101010000110011111111011001100010100001001110111100110101110110111110101110101111111111000000000000000000000000000 +95.0611 79.43779 +96.0447 1.60333 +110.9929 1.13483 +121.04 100 +142.9613 2.72566 +143.9951 2.99063 +154.0319 5.75221 +158.9563 3.76835 +162.0668 17.34513 +163.0742 1.16346 +164.0821 30.61426 +169.9755 3.67048 +199.9832 13.83134 +215.9784 1.40552 +274.0677 1.35659 +302.0068 1.02238 +338.0271 15.45029 + +# SampleName = nPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = YFSUTJLHUFNCNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.987679 65.612378 +83.069015 17.311868 +84.907628 3.701527 +99.01325 56.837002 +118.897451 14.965666 +129.886098 17.336927 +168.983179 13.250857 +179.658795 4.658395 +218.975768 4.973413 +229.658133 11.466719 +280.155934 3.106346 +330.165322 6.937664 +379.950589 4.766671 +394.775573 3.066891 +498.778642 100 + +# SampleName = Remifentanil +# InChI = InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3 +# InChIKey = ZTVQQQVZCWLTDF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.662004000048455 +# MSLevel = MS2 +# IonizedPrecursorMass = 377.20776 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000001000010000110000011010110100000001011101011100111001011001101111011101111111001111111111111000000000000000000000000000 +113.0599 22.55935 +116.0703 20.12611 +136.076 2.71142 +146.0967 9.7181 +158.0966 15.77151 +158.9639 2.32418 +196.0974 2.48813 +202.1226 18.03412 +228.1223 92.28487 +261.1585 42.85608 +274.1422 1.03412 +285.1585 53.63501 +303.1697 4.88427 +317.185 100 +321.1813 5.69659 +345.1801 23.9911 +377.2064 31.92136 + +# SampleName = Salmeterol +# InChI = InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 +# InChIKey = GIIZNNXWQWCKIB-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6653359999972963 +# MSLevel = MS2 +# IonizedPrecursorMass = 416.28020 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000100010011100010000100010000101110000100010011111011000001110011111101111011111011111000000000000000000000000000 +380.2597 1.70782 +398.2693 10.37625 +416.2786 100 + +# SampleName = isoPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = NIKYAXWJPSOKTP-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +63.732792 12.839655 +69.056186 4.216913 +73.950267 3.288422 +80.115125 100 +83.15793 13.323988 +85.132442 7.636779 +99.049375 40.793159 +129.954174 45.656709 +169.033525 38.678308 +179.773168 10.863288 +191.051892 3.73259 +230.069225 27.869745 +321.587575 5.616791 +357.480317 4.043211 +412.771869 7.278295 +498.693403 3.552496 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.300000 +# NumPeaks = 245 +# MolecularFingerPrint = 000000000000000010000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +39.5 0.003339 +40.799999 0.010016 +41.299999 0.010016 +42.700001 0.006677 +43 0.010016 +43.200001 0.010016 +43.400002 0.003339 +47.200001 0.003339 +50.900002 0.010016 +51.099998 0.003339 +53 0.003339 +53.299999 0.010016 +53.599998 0.003339 +54.325 0.013355 +55.127143 0.233707 +55.799999 0.003339 +56.35 0.006677 +56.900002 0.013355 +57.599998 0.006677 +62 0.003339 +64.699997 0.003339 +65 0.003339 +65.549999 0.013355 +66.936843 0.190304 +67.950001 0.006677 +69.104 0.166934 +70.75 0.006677 +71.099998 0.003339 +71.400002 0.006677 +76 0.003339 +76.475 0.013355 +77 0.080128 +77.966667 0.020032 +79.096759 0.721154 +79.876472 0.056757 +81.119391 2.410524 +82.340001 0.016693 +83.089362 0.313835 +84.300003 0.003339 +84.699997 0.010016 +84.900002 0.023371 +85.357144 0.023371 +86.900002 0.003339 +87.099998 0.003339 +88.199997 0.003339 +89.099998 0.003339 +89.300003 0.003339 +89.5 0.006677 +89.962501 0.026709 +91.040952 2.103365 +93.111531 3.358707 +95.057911 4.28352 +96.199997 0.010016 +96.400002 0.003339 +97.155556 0.240385 +99.300003 0.003339 +101.5 0.003339 +101.950001 0.006677 +102.5 0.020032 +103.208331 0.040064 +103.691664 0.040064 +105.0373 5.836004 +107.037425 5.548878 +109.087791 1.859642 +110 0.003339 +110.900002 0.010016 +111.199997 0.010016 +113.599998 0.003339 +114.099998 0.003339 +114.5 0.003339 +114.872224 0.060096 +115.933334 0.020032 +116.599998 0.040064 +117.108182 0.367254 +119.075852 9.995994 +121.059335 2.610844 +122.900002 0.013355 +123.099998 0.010016 +123.5 0.006677 +124.900002 0.003339 +125.5 0.003339 +126.099998 0.003339 +126.5 0.010016 +127.142856 0.046741 +127.9625 0.080128 +128.5 0.016693 +129.124001 0.166934 +129.699997 0.026709 +131.152446 2.183494 +133.100542 73.968349 +135.139063 3.418803 +136.650002 0.006677 +137 0.010016 +137.199997 0.003339 +137.399994 0.003339 +139.699997 0.003339 +140.399994 0.010016 +141.035443 0.263755 +141.399994 0.073451 +141.933329 0.020032 +143.072838 0.270433 +145.066717 4.373665 +147.122362 11.675347 +149.010063 1.061699 +151.050003 0.006677 +151.800003 0.013355 +152 0.013355 +152.474998 0.013355 +153.046666 0.05008 +153.800003 0.010016 +154.100006 0.006677 +154.300003 0.013355 +155.202941 0.22703 +157.107691 15.975561 +159.100548 51.215278 +161.102273 0.587607 +162.399994 0.003339 +162.899999 0.020032 +163.300003 0.006677 +164.100006 0.003339 +165.032355 0.22703 +166.199997 0.010016 +166.985714 0.186966 +168.100006 0.006677 +169.069232 0.260417 +171.077248 5.048077 +173.158567 2.143429 +173.800003 0.006677 +175.218184 0.036725 +175.949997 0.006677 +176.5 0.003339 +176.699997 0.006677 +177.100004 0.023371 +178.200003 0.033387 +179.187098 0.206998 +180.100006 0.010016 +181.044896 0.32719 +181.399994 0.116854 +183.123249 6.57719 +185.105785 8.657185 +186.175003 0.026709 +187.151064 0.627671 +188 0.003339 +188.899994 0.010016 +189.100006 0.003339 +189.349998 0.006677 +189.800003 0.003339 +190.066671 0.020032 +190.300003 0.016693 +190.600006 0.023371 +191.212501 0.106838 +191.899994 0.010016 +193.144069 0.196982 +195.158125 2.136752 +197.165366 4.790999 +198.08286 0.233707 +199.164452 1.859642 +200.882348 0.113515 +202 0.013355 +202.699997 0.006677 +202.942854 0.023371 +203.399994 0.010016 +204.191666 0.040064 +205.119445 0.240385 +206 0.006677 +206.5 0.020032 +207.19 0.133547 +209.138813 8.99773 +210.162501 0.347222 +211.084685 4.403713 +212.266668 0.060096 +213.233017 0.3539 +213.899994 0.003339 +214.100006 0.003339 +214.75 0.013355 +215.300003 0.003339 +217.199997 0.006677 +217.5 0.006677 +218.100006 0.013355 +218.300003 0.013355 +219.065386 0.173611 +219.949997 0.026709 +220.242855 0.023371 +221.133335 0.300481 +223.166612 8.13969 +224.20476 0.560897 +225.174138 0.387286 +226.5 0.003339 +226.899994 0.003339 +228.899994 0.006677 +229.699997 0.003339 +229.899994 0.003339 +230.199997 0.003339 +230.949997 0.013355 +231.300003 0.003339 +231.5 0.003339 +231.699997 0.003339 +231.899994 0.003339 +232.199997 0.003339 +233.161293 0.103499 +233.924995 0.013355 +234.300003 0.006677 +235.112122 0.330529 +236.136904 0.560897 +237.21758 3.532318 +238.216071 0.373932 +239.050003 0.006677 +239.5 0.003339 +240.399994 0.003339 +242.949997 0.006677 +243.399994 0.006677 +243.899994 0.003339 +245.299998 0.010016 +245.800003 0.010016 +247.188059 0.223691 +248 0.010016 +248.199997 0.003339 +249.111112 0.180288 +251.202321 6.039663 +252.600006 0.003339 +253.300003 0.003339 +257.399994 0.003339 +259.100006 0.006677 +259.399994 0.010016 +260.100006 0.003339 +260.299988 0.003339 +261.315004 0.200321 +262.5 0.006677 +262.700012 0.006677 +264.241764 1.13515 +265.200012 0.003339 +265.399994 0.016693 +273 0.003339 +273.200012 0.003339 +273.799988 0.003339 +274.100006 0.003339 +274.799988 0.003339 +275.050003 0.013355 +275.399994 0.003339 +275.600006 0.006677 +275.799988 0.006677 +277.075762 0.220353 +279.249372 100 +281.299988 0.003339 +282.399994 0.006677 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = HVYWMOMLDIMFJA-LBHVWCRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.420000 +# NumPeaks = 250 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +57 0.002426 +57.299999 0.002426 +67.099998 0.002426 +69.099998 0.002426 +71.300003 0.002426 +79.5 0.002426 +79.900002 0.002426 +80.400002 0.002426 +80.599998 0.004852 +81.025 0.01941 +81.350002 0.009705 +81.699997 0.002426 +82.599998 0.002426 +82.900002 0.007279 +83.300003 0.002426 +84.300003 0.002426 +84.699997 0.002426 +85 0.007279 +85.300003 0.002426 +91.099998 0.002426 +92.300003 0.002426 +93 0.007279 +93.400002 0.004852 +94.199997 0.002426 +94.853847 0.031541 +95.800003 0.002426 +96.400002 0.002426 +97.099998 0.009705 +97.325003 0.009705 +98.900002 0.002426 +99.099998 0.002426 +99.400002 0.002426 +104.699997 0.002426 +104.900002 0.002426 +105.099998 0.007279 +106.999997 0.014557 +107.699997 0.002426 +108.450001 0.004852 +109.07857 0.033967 +110.199997 0.002426 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+149.011363 0.213509 +150.944444 0.043672 +151.5 0.007279 +152.5 0.002426 +152.800003 0.004852 +153.100006 0.007279 +153.300003 0.002426 +153.5 0.004852 +158.100006 0.002426 +158.550003 0.004852 +158.949997 0.009705 +159.300003 0.002426 +159.924995 0.009705 +161.081462 0.49738 +161.800003 0.002426 +162.100006 0.002426 +163.150001 0.07764 +164.199997 0.002426 +165.152633 0.092197 +166.800003 0.004852 +167.300003 0.002426 +170.800003 0.002426 +172.899994 0.007279 +173.199997 0.009705 +173.399994 0.004852 +173.600006 0.002426 +173.949997 0.004852 +174.399994 0.009705 +175.013253 0.201378 +176.100006 0.002426 +176.450001 0.009705 +176.899994 0.009705 +177.299999 0.01941 +177.899994 0.002426 +178.199997 0.002426 +178.399994 0.002426 +178.976923 0.031541 +179.285716 0.033967 +181.100001 0.007279 +181.399994 0.002426 +185.199997 0.002426 +186 0.002426 +186.199997 0.002426 +187.258334 0.029115 +189.035137 0.179542 +191.020003 0.024262 +191.399994 0.014557 +191.800003 0.002426 +192 0.002426 +193.25 0.053377 +194.100006 0.002426 +195.399994 0.002426 +199.550003 0.004852 +201.207693 0.063082 +203.0625 0.291149 +204.100006 0.002426 +205.116666 0.05823 +207.166667 0.029115 +207.699997 0.002426 +213.100006 0.002426 +213.5 0.002426 +213.699997 0.002426 +214.100001 0.007279 +214.5 0.012131 +215.077142 0.254755 +216.100006 0.002426 +217.195652 0.111607 +218.25 0.004852 +219.256452 0.150427 +221.1 0.024262 +221.600006 0.012131 +228.399994 0.002426 +229.096553 0.140722 +230.100006 0.002426 +231.262501 0.01941 +231.5 0.007279 +232.399994 0.002426 +233.201726 0.422166 +234.5 0.002426 +234.838462 0.031541 +235.277778 0.043672 +240.899994 0.009705 +241.325001 0.009705 +241.600006 0.007279 +243.185937 0.621118 +245.254718 0.128591 +246.300003 0.002426 +246.5 0.002426 +247.207352 0.329969 +248.100006 0.004852 +248.450001 0.009705 +248.899994 0.009705 +249.199997 0.004852 +249.600006 0.002426 +255.325001 0.009705 +255.899994 0.012131 +256.299994 0.012131 +257.287673 0.354231 +258.299988 0.002426 +258.5 0.002426 +259.241316 0.405182 +261.254166 0.05823 +263.399994 0.002426 +269.399994 0.002426 +271.150005 0.03882 +272 0.002426 +273.291302 0.279018 +275 0.002426 +275.299988 0.012131 +276.600006 0.002426 +283.799988 0.002426 +284.600006 0.002426 +284.899994 0.041246 +285.400002 0.09705 +285.899994 0.002426 +286.299988 0.002426 +287.1875 0.407609 +287.637045 0.131017 +289.150009 0.004852 +298 0.002426 +299.259998 0.072787 +299.633341 0.014557 +299.899994 0.002426 +301.25 0.009705 +301.700012 0.002426 +303.899994 0.002426 +309.399994 0.002426 +311.200012 0.004852 +311.899994 0.002426 +313.276317 0.092197 +314.600006 0.002426 +325.600006 0.002426 +325.799988 0.002426 +326.100006 0.002426 +327.050003 0.004852 +327.349991 0.004852 +327.600006 0.002426 +328.799988 0.002426 +337.100006 0.002426 +339.200012 0.002426 +340 0.002426 +340.399994 0.002426 +341.200012 0.004852 +341.600006 0.002426 +341.799988 0.002426 +351.100006 0.004852 +351.399994 0.002426 +351.600006 0.002426 +352 0.002426 +354.424995 0.009705 +364.799988 0.004852 +365.399994 0.002426 +365.700012 0.002426 +366.200012 0.004852 +366.550003 0.004852 +369.368716 100 +371.100006 0.007279 +371.349991 0.004852 +371.600006 0.002426 +394.600006 0.002426 + +# SampleName = Stigmastanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = LGJMUZUPVCAVPU-BYKIICAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 274 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +39.099998 0.058055 +40 0.029028 +40.400002 0.058055 +41.3125 0.464441 +41.75 0.058055 +42 0.029028 +43.049198 5.428157 +45.126733 23.454282 +51 0.029028 +51.450001 0.058055 +52.400002 0.058055 +52.900002 0.11611 +53.099998 0.087083 +55.095745 19.100145 +57.117708 36.226415 +57.950001 0.174165 +58.35 0.11611 +58.941667 0.696662 +63.099998 0.029028 +64.400002 0.029028 +65.199997 0.174165 +65.525 0.11611 +67.115876 29.985486 +69.111623 40.95791 +70.0125 0.232221 +71.127212 13.120464 +72.099998 0.058055 +72.950001 0.058055 +73.300003 0.029028 +76 0.029028 +76.800003 0.261248 +77.099998 0.435414 +77.400002 0.261248 +79.003216 9.927431 +81.096286 79.709724 +82.042856 0.609579 +83.101447 24.063861 +85.125396 3.657475 +86.400002 0.029028 +87.400002 0.029028 +88.900002 0.029028 +89.149998 0.11611 +89.599998 0.087083 +91.148889 3.918723 +93.083256 31.204644 +95.059536 100 +96.350002 0.638607 +97.110216 10.798258 +98 0.058055 +98.199997 0.087083 +98.980645 4.499274 +100.400002 0.029028 +100.599998 0.087083 +100.900002 0.377358 +101.300003 0.232221 +102.800003 0.029028 +103.199997 0.058055 +105.058417 5.86357 +107.030935 31.059507 +109.095645 51.988389 +111.08427 2.583454 +115.099998 0.029028 +117 0.058055 +117.850002 0.11611 +119.073584 3.076923 +120.099998 0.319303 +121.120432 20.174165 +121.800003 0.232221 +123.091324 12.714078 +124 0.058055 +124.5 0.11611 +124.800001 0.232221 +125.149998 0.522496 +128.699997 0.029028 +129.199997 0.029028 +129.899994 0.029028 +131 0.087083 +131.699997 0.087083 +132.300003 0.145138 +133.139218 2.960813 +135.129484 19.100145 +135.800003 0.11611 +136.075005 0.11611 +136.300003 0.145138 +137.151923 3.018868 +139.300003 0.029028 +141 0.029028 +142 0.029028 +142.5 0.029028 +142.899994 0.232221 +143.125004 0.11611 +143.449997 0.174165 +144.5 0.11611 +145.075 0.464441 +145.5 0.11611 +145.800003 0.029028 +146.300003 0.174165 +147.156579 4.412192 +149.157843 11.843251 +150.100006 0.087083 +151.490476 0.609579 +156.300003 0.029028 +157.449997 0.058055 +157.800003 0.029028 +158.699997 0.029028 +159.071431 0.203193 +159.399994 0.058055 +161.150685 2.119013 +162.100006 0.029028 +163.269938 4.731495 +164.050003 0.058055 +164.300003 0.029028 +164.775002 0.11611 +165 0.087083 +165.199997 0.145138 +170.699997 0.029028 +171.399999 0.087083 +172.100006 0.029028 +172.399994 0.029028 +172.600006 0.029028 +172.874996 0.11611 +173.125004 0.11611 +174.100006 0.087083 +174.300003 0.058055 +175.118751 0.928882 +175.5 0.319303 +176.300003 0.029028 +177.311595 2.002903 +178.050003 0.058055 +179.100006 0.087083 +183.399994 0.029028 +184.5 0.029028 +185 0.029028 +185.300003 0.087083 +186.300003 0.029028 +187.133336 0.174165 +188 0.087083 +189.229465 3.251089 +191.25 0.348331 +191.5 0.145138 +193.299995 0.11611 +194.199997 0.029028 +197.300003 0.087083 +198.199997 0.029028 +198.399994 0.029028 +198.899994 0.058055 +199.300003 0.087083 +200.899994 0.11611 +201.5 0.058055 +202.150002 0.11611 +202.5 0.029028 +203.194999 2.322206 +204 0.029028 +204.399994 0.029028 +204.699997 0.029028 +205.100006 0.087083 +205.575005 0.11611 +206.100006 0.029028 +207.300003 0.058055 +214.800003 0.029028 +215 0.087083 +215.199997 0.058055 +215.399994 0.058055 +215.600006 0.029028 +215.800003 0.029028 +216.299995 0.232221 +217.050001 0.348331 +217.5 0.319303 +218.449997 0.058055 +219.199997 0.11611 +219.399994 0.11611 +220.600006 0.029028 +220.899994 0.029028 +221.300003 0.058055 +221.5 0.058055 +221.800003 0.029028 +222 0.029028 +223.199997 0.029028 +226 0.029028 +227.199997 0.029028 +228.199997 0.029028 +228.899994 0.029028 +229.199997 0.087083 +229.600006 0.029028 +229.800003 0.029028 +230.100006 0.029028 +230.399994 0.029028 +230.600006 0.029028 +231.150002 0.174165 +231.471427 0.203193 +232.300003 0.029028 +232.5 0.058055 +233 0.058055 +235.25 0.174165 +235.650002 0.058055 +239.899994 0.058055 +240.100006 0.029028 +241.050003 0.058055 +242.199997 0.029028 +242.699997 0.029028 +243.199997 0.029028 +244 0.029028 +244.5 0.029028 +245.199997 0.058055 +245.5 0.058055 +247 0.029028 +247.199997 0.029028 +247.5 0.145138 +254.899994 0.058055 +255.199997 0.029028 +257.399994 0.029028 +258 0.029028 +258.200012 0.029028 +258.424995 0.11611 +259.200012 0.145138 +259.399994 0.087083 +259.650009 0.058055 +260.200012 0.029028 +260.799988 0.029028 +261.100006 0.058055 +261.600006 0.087083 +265.700012 0.029028 +268.200012 0.029028 +269.100006 0.029028 +271.075005 0.11611 +271.799988 0.029028 +272 0.029028 +273 0.029028 +273.200012 0.087083 +273.399994 0.029028 +274 0.029028 +275.200012 0.087083 +275.600006 0.029028 +285 0.029028 +285.299988 0.058055 +285.799988 0.029028 +286.600006 0.058055 +286.799988 0.029028 +287.200012 0.029028 +289 0.029028 +289.299988 0.11611 +289.700012 0.029028 +291.600006 0.029028 +300 0.029028 +301.100006 0.058055 +301.399994 0.087083 +301.899994 0.029028 +313.5 0.029028 +314.600006 0.029028 +314.949997 0.058055 +315.299988 0.029028 +316.600006 0.029028 +317.449997 0.058055 +318 0.029028 +323.899994 0.029028 +326.399994 0.029028 +329.100006 0.058055 +329.299988 0.029028 +329.700012 0.029028 +337.5 0.029028 +342.399994 0.029028 +343 0.029028 +343.5 0.029028 +343.700012 0.029028 +344 0.029028 +356.299988 0.029028 +356.5 0.029028 +357.600006 0.029028 +367.399994 0.058055 +369.100006 0.029028 +371.700012 0.029028 +384.799988 0.087083 +399.233337 0.174165 +399.799988 0.087083 + +# SampleName = Epicoprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3 +# InChIKey = QYIXCDOBOSTCEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.471000 +# NumPeaks = 321 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +40.900002 0.007354 +41.099998 0.007354 +42.700001 0.014708 +55 0.051478 +55.200001 0.022062 +55.900002 0.022062 +56.450001 0.029416 +57.057894 0.139726 +58.5 0.007354 +66.400002 0.007354 +67.110715 0.205913 +67.800001 0.022062 +69.051111 0.330931 +69.800003 0.007354 +71.158333 0.176497 +71.800003 0.007354 +72.25 0.014708 +72.800003 0.007354 +76.699999 0.022062 +78.099998 0.007354 +78.300003 0.014708 +79.099998 0.029416 +79.850002 0.044124 +81.025582 1.897338 +81.900002 0.03677 +82.099998 0.03677 +83.12914 1.110457 +83.800003 0.03677 +84.649998 0.044124 +85.073912 0.169143 +85.400002 0.088248 +86.049999 0.014708 +89 0.007354 +90.800003 0.007354 +91.199997 0.022062 +91.400002 0.007354 +91.900002 0.007354 +93.184617 0.191205 +95.023442 4.956611 +97.09373 2.345933 +97.900002 0.007354 +98.400002 0.007354 +99.162498 0.058832 +100.900002 0.007354 +104.099998 0.014708 +104.880002 0.07354 +105.199997 0.044124 +105.400002 0.022062 +105.950001 0.029416 +106.844447 0.264745 +107.176743 0.316223 +109.09039 5.662597 +111.056374 2.59597 +111.900002 0.014708 +112.400002 0.007354 +112.983334 0.044124 +113.399999 0.044124 +113.699997 0.007354 +115 0.007354 +116.5 0.007354 +116.699997 0.007354 +117 0.007354 +117.199997 0.007354 +118.900002 0.051478 +119.174997 0.029416 +119.5 0.014708 +119.800003 0.029416 +121.048252 2.10325 +121.800003 0.022062 +123.034783 3.38285 +125.017778 1.323724 +126.400002 0.007354 +126.800003 0.007354 +127.149999 0.058832 +128 0.007354 +128.399994 0.007354 +128.900001 0.125018 +129.300003 0.022062 +129.5 0.007354 +129.949997 0.014708 +130.600006 0.007354 +130.800003 0.007354 +131.199997 0.007354 +132.300003 0.007354 +132.5 0.029416 +132.75 0.044124 +133.300003 0.051478 +134.172222 0.132372 +135.072348 3.882924 +137.080318 2.316517 +137.800003 0.007354 +138 0.007354 +138.199997 0.007354 +139.029166 0.352993 +139.699997 0.007354 +141.399994 0.007354 +143.300003 0.007354 +143.899994 0.007354 +144.75 0.014708 +145.100006 0.014708 +145.5 0.007354 +146.150002 0.014708 +147.072732 0.161788 +148 0.066186 +149.068664 5.397853 +151.084472 2.367995 +152.550003 0.014708 +152.800003 0.051478 +153.374996 0.058832 +153.600006 0.007354 +155 0.007354 +155.399994 0.007354 +158.5 0.007354 +158.699997 0.007354 +159.399994 0.014708 +160.100006 0.022062 +160.5 0.029416 +160.899994 0.11031 +161.800003 0.03677 +162 0.044124 +163.136538 4.58891 +163.833333 0.044124 +165.129032 2.279747 +166.100006 0.014708 +166.399994 0.007354 +167.100006 0.029416 +167.399994 0.014708 +167.600006 0.007354 +170.600006 0.007354 +171 0.007354 +172.349998 0.014708 +172.600006 0.007354 +172.949997 0.014708 +173.300003 0.014708 +173.899994 0.014708 +174.199997 0.022062 +175.067087 0.580968 +175.899994 0.022062 +177.134872 2.868069 +178.199997 0.014708 +178.399994 0.029416 +179.146899 1.897338 +180.5 0.022062 +181.100006 0.014708 +181.474998 0.029416 +183.349998 0.014708 +185.399994 0.007354 +186.849998 0.014708 +187.100006 0.007354 +187.699997 0.022062 +188.060001 0.03677 +189.171917 2.147375 +189.899994 0.022062 +191.143479 1.35314 +192.100006 0.014708 +193.209937 1.183998 +194.199997 0.007354 +194.899994 0.014708 +199.100006 0.007354 +199.899994 0.007354 +200.199997 0.014708 +201 0.022062 +201.199997 0.007354 +201.550003 0.014708 +201.849998 0.014708 +203.157378 1.794382 +203.800003 0.007354 +204.259998 0.03677 +205.166315 1.397264 +205.899994 0.014708 +207.180342 3.441683 +207.899994 0.007354 +208.399994 0.007354 +208.75 0.014708 +209.100006 0.007354 +209.300003 0.007354 +213.100006 0.007354 +214.100006 0.007354 +214.399994 0.014708 +214.600006 0.022062 +215.132146 0.205913 +216.228 0.735402 +217.127043 2.338579 +219.200001 0.956023 +219.974998 0.029416 +220.25 0.014708 +221.116406 0.941315 +221.899994 0.007354 +222.5 0.007354 +223.199997 0.007354 +226.899994 0.007354 +227.100006 0.007354 +227.300003 0.007354 +227.5 0.007354 +229.199997 0.044124 +230.075005 0.058832 +230.449997 0.058832 +231.128 1.103103 +232 0.022062 +233.178946 0.978085 +234.199997 0.014708 +235.246666 0.441241 +236.800003 0.007354 +237.199997 0.007354 +240.100006 0.007354 +240.300003 0.007354 +240.899999 0.022062 +241.199997 0.014708 +241.5 0.014708 +243.100001 0.022062 +243.800003 0.007354 +244.100006 0.014708 +244.399994 0.029416 +245.258462 0.956023 +247.198425 1.867922 +248.199997 0.007354 +249.133999 0.367701 +250 0.007354 +255.199997 0.007354 +256.899994 0.022062 +257.200012 0.022062 +257.5 0.03677 +257.799988 0.014708 +258.366659 0.044124 +259.281699 1.125165 +260.050003 0.014708 +261.293268 2.184145 +262.200012 0.022062 +263 0.029416 +263.5 0.022062 +266.849991 0.014708 +269.100006 0.007354 +271.849991 0.014708 +272.299988 0.007354 +273.350003 0.441241 +274.600006 0.029416 +275.307825 1.691425 +276.424995 0.029416 +277 0.007354 +277.349991 0.014708 +277.899994 0.007354 +278.200012 0.007354 +279.200012 0.007354 +280 0.007354 +285.150009 0.014708 +285.849991 0.029416 +286.200012 0.007354 +286.399994 0.007354 +286.600006 0.022062 +287.399997 0.279453 +288 0.014708 +288.449997 0.029416 +289.339191 1.088395 +290.899994 0.007354 +292.799988 0.007354 +293 0.007354 +293.299988 0.007354 +296.100006 0.007354 +296.5 0.014708 +297.600006 0.007354 +299.5 0.007354 +299.899994 0.014708 +300.200012 0.007354 +300.600006 0.029416 +301.147498 0.294161 +302.100006 0.007354 +302.700012 0.007354 +303.200012 0.022062 +303.700012 0.022062 +310.700012 0.007354 +311.100006 0.007354 +312.399994 0.007354 +313.25 0.014708 +313.5 0.014708 +313.799988 0.007354 +314.175011 0.029416 +315.214491 0.507428 +316 0.022062 +316.349991 0.014708 +316.799988 0.007354 +327.899994 0.007354 +328.100006 0.007354 +328.349991 0.029416 +328.75 0.029416 +329.125008 0.029416 +329.424995 0.029416 +338.299988 0.007354 +338.700012 0.007354 +339.200012 0.007354 +339.399994 0.014708 +341.200012 0.007354 +341.5 0.007354 +341.799988 0.007354 +342.200012 0.014708 +342.600006 0.022062 +343.200012 0.014708 +343.600006 0.007354 +343.799988 0.007354 +352.5 0.007354 +352.924995 0.029416 +353.200012 0.03677 +353.5 0.03677 +353.824989 0.029416 +354.399994 0.007354 +354.899994 0.007354 +355.100006 0.014708 +355.399994 0.014708 +355.700012 0.007354 +355.937496 0.058832 +356.5 0.117664 +357 0.007354 +368.100006 0.007354 +368.899994 0.007354 +369.100006 0.014708 +369.474998 0.029416 +369.799988 0.044124 +371.389587 100 +372.600006 0.014708 +373 0.007354 +373.399994 0.014708 +374 0.007354 + +# SampleName = Epicoprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3 +# InChIKey = QYIXCDOBOSTCEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.471000 +# NumPeaks = 296 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.299999 0.018355 +38.799999 0.036711 +39 0.018355 +39.35 0.036711 +41.068 0.458884 +43.048515 3.707783 +44.950001 0.036711 +51 0.018355 +51.5 0.018355 +51.799999 0.018355 +52.200001 0.018355 +53.36 0.091777 +53.945455 0.403818 +55.081005 14.977974 +57.104699 12.5 +58.5 0.018355 +58.900002 0.018355 +59.099998 0.018355 +60.700001 0.018355 +61 0.018355 +62.599998 0.018355 +63.299999 0.018355 +63.599998 0.018355 +64 0.018355 +65.099998 0.128488 +67.091959 31.956681 +69.055882 32.452276 +71.072174 6.332599 +72.674997 0.073421 +73.025 0.073421 +74.800003 0.018355 +75.199997 0.018355 +75.5 0.055066 +76.25 0.073421 +76.910001 0.734214 +77.800003 0.091777 +79.010661 15.840675 +81.073386 88.693098 +83.078674 26.853891 +84.325002 0.293686 +85.225926 0.991189 +85.900002 0.018355 +89.099998 0.018355 +91.04235 6.718062 +93.073927 36.325257 +95.054075 100 +97.087444 8.18649 +98.049999 0.073421 +98.950001 0.036711 +99.199997 0.018355 +99.900002 0.018355 +100.699997 0.036711 +100.900002 0.055066 +101.300003 0.036711 +101.5 0.018355 +101.699997 0.018355 +102.400002 0.018355 +103 0.073421 +103.837502 0.146843 +105.009745 7.91116 +107.030604 30.708517 +109.07839 52.661527 +110.400002 0.183554 +111.044444 0.991189 +112.350002 0.036711 +113 0.036711 +113.699997 0.018355 +114.400002 0.018355 +115.699997 0.018355 +116.199997 0.018355 +116.862502 0.146843 +117.5 0.073421 +119.07647 4.368576 +121.071685 20.484581 +123.025381 10.848018 +124.25 0.036711 +124.950001 0.073421 +125.5 0.018355 +127.800003 0.018355 +128.199997 0.036711 +129.100006 0.036711 +129.699997 0.018355 +130.050003 0.036711 +130.5 0.055066 +131.2 0.807636 +133.062621 3.781204 +135.043869 13.472834 +136.100006 0.110132 +137.116038 1.945668 +137.899994 0.018355 +138.300003 0.018355 +142.399994 0.018355 +142.699997 0.036711 +143.300003 0.018355 +143.600006 0.018355 +143.899994 0.036711 +144.992592 0.495595 +147.119916 4.423642 +149.085839 6.350954 +150 0.036711 +151.190911 0.403818 +151.5 0.018355 +153 0.018355 +154.899994 0.036711 +156.600006 0.018355 +157.049999 0.073421 +157.800003 0.018355 +158.150002 0.073421 +159.095555 0.825991 +159.999997 0.532305 +161.087718 2.092511 +162.387495 0.146843 +163.07 2.56975 +163.899994 0.018355 +164.399994 0.018355 +164.800003 0.073421 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0.055066 +248.699997 0.018355 +249.5 0.018355 +251 0.018355 +251.300003 0.018355 +252 0.018355 +256.299988 0.018355 +257.050003 0.036711 +257.299988 0.018355 +257.799988 0.018355 +258.100006 0.055066 +258.299988 0.055066 +258.799988 0.018355 +259.050003 0.036711 +259.449997 0.036711 +260.200012 0.018355 +260.5 0.018355 +260.899994 0.036711 +261.25 0.036711 +261.650009 0.036711 +263.200012 0.018355 +267.200012 0.018355 +268.299988 0.018355 +268.5 0.018355 +270.200012 0.018355 +270.700012 0.018355 +270.899994 0.018355 +271.5 0.018355 +271.700012 0.018355 +274.5 0.018355 +274.700012 0.018355 +275.100006 0.036711 +275.5 0.018355 +278.200012 0.018355 +278.700012 0.018355 +279 0.036711 +283 0.055066 +284.799988 0.018355 +285.100006 0.036711 +285.399994 0.036711 +285.949997 0.036711 +286.600006 0.018355 +287.399994 0.036711 +288.700012 0.018355 +294.200012 0.018355 +296.5 0.018355 +297 0.018355 +297.200012 0.018355 +297.399994 0.018355 +299 0.018355 +300.100006 0.018355 +300.299988 0.036711 +300.5 0.018355 +300.799988 0.018355 +303.200012 0.018355 +311.799988 0.018355 +312.899994 0.018355 +313.5 0.018355 +314.449997 0.036711 +315 0.018355 +315.299988 0.018355 +315.600006 0.018355 +315.799988 0.018355 +316 0.018355 +316.799988 0.018355 +323.75 0.036711 +326.600006 0.018355 +327.200012 0.018355 +327.5 0.018355 +328.100006 0.018355 +328.299988 0.018355 +329.799988 0.018355 +339.600006 0.018355 +341.899994 0.018355 +343.100006 0.018355 +353.399994 0.018355 +356.150002 0.073421 +356.700012 0.018355 +356.899994 0.018355 +369.100006 0.018355 +369.799988 0.018355 +371.150009 0.036711 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = HVYWMOMLDIMFJA-LBHVWCRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.420000 +# NumPeaks = 282 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +39 0.009688 +39.299999 0.009688 +41.066666 0.058128 +41.400002 0.038752 +42.25 0.019376 +43.266666 0.116257 +50.599998 0.009688 +52.400002 0.009688 +53 0.019376 +53.299999 0.019376 +54 0.029064 +55.067858 0.813796 +55.900002 0.058128 +57.106928 4.194923 +59.200001 0.009688 +64.800003 0.009688 +65.049999 0.019376 +65.300003 0.009688 +67.085906 2.887037 +69.039083 7.188529 +71.085452 6.859136 +72.400002 0.019376 +72.599998 0.009688 +74 0.009688 +76.199997 0.009688 +77.028571 0.135633 +77.300003 0.067816 +77.5 0.029064 +78.991729 1.28851 +81.065683 22.980043 +83.069504 15.248983 +85.084296 4.194923 +86.25 0.038752 +87.5 0.009688 +88.699997 0.009688 +89.149998 0.019376 +89.900002 0.038752 +91.011429 2.034489 +93.058271 8.961442 +95.036927 38.461538 +97.105931 15.355551 +99 0.387522 +103 0.019376 +103.400002 0.077504 +103.599998 0.058128 +104.988727 9.281147 +107.013088 13.175741 +109.051873 41.910482 +111.069341 10.869986 +112.099998 0.009688 +112.900002 0.135633 +113.119999 0.145321 +113.950001 0.019376 +115 0.029064 +115.325003 0.038752 +115.850002 0.019376 +116.099998 0.009688 +117 0.164697 +117.491667 0.116257 +119.036384 8.893625 +121.078364 18.000388 +123.024261 19.647355 +125.061317 4.70839 +126.25 0.038752 +127.112499 0.542531 +128.100006 0.019376 +128.399994 0.009688 +128.600006 0.019376 +128.800003 0.009688 +129.100006 0.029064 +129.399994 0.019376 +129.800003 0.038752 +131.066129 1.201318 +133.056035 13.485759 +135.042081 38.170897 +137.110714 7.595427 +139.09762 0.813796 +140.550003 0.019376 +140.849998 0.019376 +141.349998 0.058128 +142 0.009688 +142.399994 0.038752 +142.600006 0.009688 +143.025002 0.077504 +143.374996 0.038752 +143.699997 0.038752 +145.076777 4.088355 +147.080147 55.434993 +149.083686 24.704515 +151.14547 5.560938 +152 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0.038752 +193.154249 5.929084 +195.100006 0.009688 +196.699997 0.009688 +197 0.009688 +197.25 0.019376 +197.600006 0.009688 +198.050003 0.019376 +198.5 0.009688 +198.800003 0.04844 +199.328572 0.135633 +201.114576 11.431893 +203.138538 15.636505 +203.899994 0.029064 +205.145378 6.917264 +206.399994 0.067816 +207.084 3.390816 +208.199997 0.009688 +210.899994 0.009688 +211.600006 0.009688 +211.899994 0.009688 +212.300003 0.019376 +213.025806 0.300329 +215.135256 18.13602 +216.070004 0.09688 +217.142045 8.52548 +219.157292 7.440419 +221.189915 1.152877 +226.399994 0.009688 +227.100006 0.04844 +228.100006 0.125945 +228.300003 0.106568 +229.178481 10.714978 +230.300003 0.04844 +231.167022 1.821352 +233.138429 13.815152 +234 0.019376 +235.084621 0.503778 +237 0.009688 +238.25 0.019376 +238.75 0.019376 +239.150002 0.019376 +239.399994 0.019376 +240.100006 0.009688 +241.399994 0.125945 +241.800003 0.038752 +243.214843 17.884131 +245.302133 4.088355 +247.205535 7.701996 +248.275002 0.077504 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+308.949997 0.019376 +309.349991 0.019376 +311.100006 0.009688 +311.399994 0.019376 +312.100006 0.019376 +313.278687 2.363883 +314.200012 0.009688 +314.600006 0.009688 +315 0.009688 +315.200012 0.009688 +315.399994 0.009688 +315.650009 0.019376 +315.899994 0.009688 +322.700012 0.009688 +324.200012 0.009688 +326.449997 0.038752 +326.799988 0.009688 +327.2 0.251889 +327.528573 0.135633 +327.899994 0.009688 +328.5 0.009688 +333 0.009688 +336.600006 0.009688 +339 0.009688 +339.5 0.029064 +339.700012 0.019376 +340.166667 0.058128 +340.649994 0.038752 +341.100003 0.174385 +341.600006 0.038752 +351.200012 0.058128 +351.899994 0.009688 +353.100006 0.009688 +353.449997 0.019376 +354.399998 0.310017 +366.100006 0.009688 +366.399994 0.009688 +366.700012 0.009688 +367.100006 0.009688 +367.299988 0.009688 +369.371827 100 +370.75 0.019376 +371.399994 0.009688 + +# SampleName = Cholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-JKUMBUQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.451000 +# NumPeaks = 311 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.900002 0.029472 +40.099998 0.029472 +40.599998 0.029472 +41.166667 0.176835 +42.200001 0.029472 +42.725 0.11789 +43.155555 0.265252 +52.599998 0.029472 +53 0.029472 +53.200001 0.029472 +54.200001 0.058945 +55.005769 1.532567 +55.700001 0.058945 +55.900002 0.088417 +57.10875 4.715591 +58.299999 0.029472 +59.200001 0.058945 +63.400002 0.029472 +64.400002 0.029472 +64.800003 0.029472 +65.099998 0.088417 +65.5 0.058945 +66.183331 0.176835 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+257.849991 0.058945 +258.25 0.058945 +259.198677 4.450339 +260.100006 0.088417 +260.600006 0.088417 +261.305209 9.04804 +262.700012 0.029472 +263.050003 0.294724 +263.445451 0.648394 +266.399994 0.029472 +267 0.11789 +267.299988 0.058945 +268.5 0.029472 +268.899994 0.058945 +269.100006 0.029472 +271.349991 0.058945 +271.700012 0.029472 +272.299988 0.029472 +273.294116 1.503095 +275.244827 3.418803 +277.100006 0.147362 +277.449997 0.176835 +277.700012 0.058945 +278.399994 0.058945 +278.799988 0.029472 +279.050003 0.058945 +279.700012 0.029472 +279.949997 0.058945 +280.200012 0.029472 +282.799988 0.029472 +284.799988 0.029472 +285.200012 0.058945 +286.200012 0.058945 +286.5 0.088417 +287.19412 2.004126 +288.299998 0.088417 +289.282431 2.180961 +290.100006 0.029472 +291.5 0.029472 +291.700012 0.029472 +293.100006 0.029472 +298.200012 0.029472 +298.799988 0.029472 +299 0.029472 +299.5 0.029472 +300.100006 0.088417 +301 0.736811 +301.399994 0.766284 +302.200012 0.029472 +303.033335 0.353669 +303.459998 0.294724 +307 0.029472 +311.100006 0.029472 +313.299988 0.029472 +314.150009 0.058945 +314.449997 0.058945 +315.292857 2.475685 +325 0.029472 +325.299988 0.029472 +328 0.029472 +328.200012 0.029472 +328.399994 0.029472 +329.200012 0.176835 +329.799988 0.058945 +335.200012 0.029472 +338.100006 0.029472 +339.100006 0.029472 +341.25 0.058945 +342.349991 0.058945 +342.600006 0.029472 +343.200012 0.058945 +352.200012 0.029472 +352.899994 0.088417 +353.399994 0.147362 +355 0.029472 +355.299988 0.029472 +355.5 0.029472 +356.299988 0.058945 +356.5 0.058945 +368.200012 0.029472 +369.299988 0.029472 +369.550003 0.058945 +370 0.088417 +371.4192 89.036251 +372.550003 0.058945 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 86.85790800006998 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.449000 +# NumPeaks = 366 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000001000010001001000100110100000000111001000000001010101011010110000100111000000000000000000000000000 +39 0.0934 +40.299999 0.031133 +40.5 0.031133 +41.071429 0.435866 +43.121428 2.615193 +44.049999 0.062267 +50.5 0.031133 +51.049999 0.062267 +51.299999 0.031133 +52.200001 0.031133 +52.599998 0.031133 +52.900002 0.031133 +53.15 0.062267 +53.400002 0.031133 +53.599998 0.031133 +54.099998 0.249066 +54.299999 0.373599 +55.113354 10.024907 +57.068077 16.18929 +58.900002 0.031133 +59.099998 0.031133 +63.599998 0.031133 +64.900002 0.031133 +65.316669 0.1868 +67.080854 24.066002 +69.070282 35.305106 +71.109045 12.391034 +72 0.0934 +72.5 0.031133 +75.950001 0.062267 +76.400002 0.0934 +77.05 0.996264 +77.840002 0.311333 +79.019341 15.13076 +81.103231 77.085928 +83.055878 19.333748 +83.742857 0.435866 +84.099998 0.155666 +84.300003 0.1868 +85.082433 2.303861 +86.199997 0.031133 +86.400002 0.062267 +86.599998 0.031133 +87.199997 0.031133 +87.649998 0.062267 +89.5 0.0934 +89.991667 0.373599 +91.05393 14.259029 +93.045546 37.048568 +95.032379 100 +97.08718 12.141968 +98.020689 0.902864 +98.400002 0.124533 +98.900002 0.155666 +99.099998 0.062267 +102.599998 0.0934 +102.925001 0.249066 +103.700001 0.498132 +105.035499 26.836862 +107.04195 27.459527 +109.094081 44.178082 +111.074391 2.552927 +113.199997 0.031133 +114.199997 0.031133 +114.649998 0.062267 +115.099998 0.031133 +115.400002 0.124533 +116.099998 0.0934 +117.069387 3.051059 +118.300003 0.591532 +119.052034 18.368618 +119.699997 0.249066 +119.961112 0.560399 +121.089632 18.617684 +121.800003 0.217933 +123.057174 14.321295 +123.699997 0.0934 +123.933334 0.1868 +124.199997 0.124533 +124.733332 0.1868 +125.062499 0.249066 +125.400002 0.155666 +125.900002 0.031133 +126.800003 0.062267 +127.400002 0.031133 +127.599998 0.031133 +127.900002 0.062267 +128.100006 0.062267 +128.300003 0.031133 +129.199997 0.0934 +129.800003 0.249066 +131.097183 6.631382 +133.107733 12.079701 +135.074346 11.892902 +136 0.124533 +136.199997 0.062267 +136.5 0.0934 +137.10367 3.393524 +138 0.062267 +139.349998 0.062267 +141.349998 0.062267 +141.699997 0.031133 +141.899994 0.062267 +142.150002 0.062267 +143.161539 0.809465 +143.941663 0.373599 +145.048421 11.830635 +146.199997 0.280199 +147.129824 17.745953 +148 0.1868 +149.127468 7.254047 +150.199997 0.031133 +151.126315 1.183064 +153.5 0.031133 +153.899994 0.031133 +154.399994 0.031133 +155 0.031133 +155.199997 0.031133 +155.399994 0.031133 +155.800003 0.031133 +156.100006 0.0934 +156.5 0.062267 +156.825001 0.249066 +158.044447 0.280199 +159.114659 5.946451 +161.15465 10.709838 +162.133336 0.1868 +163.136762 2.117061 +164.100006 0.062267 +164.773334 0.466999 +165.300003 0.0934 +165.600006 0.031133 +166.650002 0.062267 +166.899994 0.031133 +167.300003 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0.062267 +236.199997 0.031133 +237.199997 0.031133 +238.699997 0.031133 +241 0.062267 +241.300003 0.062267 +241.600006 0.031133 +242.100006 0.031133 +243.200001 0.249066 +243.580002 0.311333 +244.199997 0.031133 +245 0.062267 +245.300003 0.0934 +245.600006 0.062267 +245.949997 0.062267 +246.399994 0.031133 +246.849998 0.062267 +247.199997 0.031133 +248.899994 0.031133 +249.300003 0.031133 +249.5 0.031133 +249.800003 0.031133 +250.899994 0.031133 +251.800003 0.062267 +252.100006 0.062267 +254.100006 0.031133 +254.899994 0.031133 +255.199997 0.031133 +255.699997 0.031133 +256.299988 0.062267 +256.550003 0.062267 +256.949997 0.124533 +257.299988 0.0934 +257.5 0.0934 +257.700012 0.031133 +258.799988 0.031133 +259.200012 0.0934 +259.449997 0.1868 +260.100006 0.062267 +260.700012 0.031133 +261.100006 0.062267 +261.299988 0.031133 +261.5 0.031133 +264.899994 0.062267 +265.299988 0.031133 +267.100006 0.031133 +268.200012 0.031133 +268.899994 0.031133 +269.200012 0.031133 +270.100006 0.062267 +270.299988 0.031133 +271 0.031133 +271.399994 0.062267 +272.799988 0.031133 +273.100006 0.062267 +273.399994 0.062267 +273.650009 0.1868 +274 0.0934 +274.200012 0.031133 +275 0.031133 +275.200012 0.031133 +275.449997 0.062267 +276 0.031133 +279.399994 0.031133 +281.200012 0.031133 +283 0.031133 +283.799988 0.031133 +285.150009 0.062267 +285.399994 0.031133 +286.899994 0.0934 +287.600006 0.031133 +288.299988 0.031133 +288.5 0.031133 +289.299988 0.062267 +289.5 0.031133 +291.399994 0.031133 +295.100006 0.031133 +296.050003 0.062267 +296.5 0.031133 +299 0.031133 +300 0.031133 +300.5 0.031133 +301.100006 0.031133 +301.600006 0.031133 +302.100006 0.031133 +302.899994 0.031133 +303.299988 0.031133 +303.700012 0.031133 +304.899994 0.031133 +309.299988 0.031133 +312.949997 0.124533 +313.299988 0.062267 +313.700012 0.031133 +315.299988 0.031133 +315.5 0.031133 +316.200012 0.031133 +317 0.031133 +317.5 0.031133 +317.899994 0.031133 +327.25 0.062267 +327.650009 0.062267 +328.299988 0.031133 +328.5 0.062267 +329 0.031133 +330.799988 0.031133 +331 0.031133 +331.399994 0.031133 +339.200012 0.031133 +340.899994 0.031133 +341.299988 0.031133 +341.5 0.031133 +341.799988 0.031133 +344.5 0.031133 +353.299988 0.031133 +353.600006 0.031133 +354.349991 0.062267 +354.600006 0.062267 +355.200012 0.031133 +357.600006 0.031133 +359.200012 0.031133 +359.5 0.031133 +367.200012 0.031133 +369.100006 0.0934 +369.399994 0.217933 +369.677785 0.280199 +370.050003 0.062267 +372.550003 0.062267 +387 0.062267 +387.200012 0.031133 +387.399994 0.062267 +387.849991 0.062267 + +# SampleName = beta-Sitosterol +# InChI = InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = KZJWDPNRJALLNS-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.600000 +# NumPeaks = 271 +# MolecularFingerPrint = 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+255 0.056625 +255.300003 0.11325 +255.800003 0.056625 +256.200012 0.11325 +257.399994 0.849377 +259.5 0.056625 +259.899994 0.056625 +261.083338 0.679502 +261.474998 0.453001 +262.899994 0.056625 +263.600006 0.056625 +269.399994 0.056625 +269.899994 0.056625 +271.050003 0.11325 +271.399994 0.169875 +273.25 0.11325 +273.5 0.169875 +273.700012 0.056625 +274.600006 0.056625 +275.562504 0.453001 +281.399994 0.056625 +283.299988 0.056625 +284 0.056625 +284.399994 0.11325 +284.700012 0.056625 +285 0.056625 +285.299988 0.339751 +285.700012 0.11325 +286.5 0.056625 +287.100006 0.396376 +287.458331 0.679502 +289.5 0.226501 +290.899994 0.056625 +298.200012 0.056625 +299 0.11325 +299.299988 0.283126 +299.5 0.226501 +299.799988 0.056625 +300.899994 0.11325 +301.200012 0.11325 +301.600006 0.396376 +301.899994 0.169875 +303.25 0.11325 +306.600006 0.056625 +313.299998 0.169875 +313.600006 0.283126 +313.899994 0.056625 +314.899994 0.056625 +315.337498 0.906002 +315.799988 0.056625 +317.600006 0.056625 +322.899994 0.056625 +325.100006 0.11325 +327.299988 0.11325 +327.799988 0.11325 +329.200012 0.056625 +329.399994 0.056625 +337.200012 0.056625 +341.100006 0.11325 +341.299988 0.11325 +341.600006 0.11325 +341.799988 0.056625 +355.5 0.11325 +366.100006 0.056625 +368.100006 0.056625 +369.299988 0.056625 +369.799988 0.056625 +373.600006 0.056625 +378.299988 0.056625 +379.299988 0.11325 +379.5 0.056625 +382.899994 0.056625 +393.899994 0.11325 +394.399994 0.11325 +397.434995 100 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.300000 +# NumPeaks = 206 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38 0.011913 +39.1 0.142959 +39.599998 0.023827 +41.085126 3.764594 +43.111979 2.287348 +44.299999 0.023827 +45.200001 0.011913 +47.200001 0.011913 +48.299999 0.011913 +49.799999 0.011913 +50.299999 0.011913 +50.900002 0.07148 +51.700001 0.03574 +52.514285 0.166786 +53.073437 1.524899 +55.071288 26.638075 +55.900002 0.083393 +56.35 0.119133 +56.948001 0.297832 +57.22 0.238265 +57.799999 0.011913 +58.099998 0.023827 +58.5 0.011913 +58.700001 0.03574 +59.099998 0.011913 +61.799999 0.011913 +62.099998 0.011913 +62.799999 0.011913 +63.099998 0.047653 +63.400002 0.03574 +64.5 0.190612 +65.070858 4.169645 +67.07972 41.708363 +69.122071 8.744341 +70.5 0.047653 +71.099998 0.023827 +72 0.023827 +72.900002 0.047653 +73.199997 0.095306 +73.5 0.023827 +73.900002 0.011913 +74.5 0.023827 +75.039999 0.059566 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+179.177285 4.300691 +181.12718 32.785323 +182.169643 63.497736 +183.145616 25.542054 +185.174317 4.360257 +186.266667 0.250179 +187.080001 0.595664 +188 0.011913 +188.5 0.023827 +188.699997 0.023827 +189.199997 0.023827 +189.600006 0.011913 +189.849998 0.023827 +190.300003 0.023827 +190.881819 0.262092 +191.199997 0.107219 +192.178124 0.381225 +193.177194 1.358113 +195.154785 14.438885 +197.197646 50.607577 +198.184706 1.012628 +199.144067 1.405766 +199.899994 0.023827 +201 0.011913 +201.899994 0.011913 +202.800003 0.011913 +203 0.011913 +203.699997 0.011913 +204.399994 0.023827 +204.783335 0.07148 +205.17 0.119133 +206.199997 0.083393 +206.399994 0.047653 +207.142423 0.786276 +209.140307 7.743626 +210.20297 2.406481 +211.139444 3.836073 +212.277779 0.214439 +215.300003 0.011913 +218.399994 0.011913 +218.849998 0.023827 +219.100006 0.011913 +219.300003 0.023827 +219.699997 0.011913 +220.25 0.095306 +221.082497 0.476531 +223.229572 12.246843 +223.980554 0.428878 +225.186362 1.31046 +233.399994 0.011913 +235 0.07148 +235.362497 0.095306 +235.800003 0.07148 +236.199997 0.059566 +236.424995 0.095306 +237.241573 2.120562 +238.254545 3.145104 +250.800003 0.023827 +251 0.047653 +251.199997 0.083393 +251.419995 0.119133 +252.2 0.119133 +253.284127 2.251608 +268.399994 0.011913 + +# SampleName = Stigmastanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = LGJMUZUPVCAVPU-BYKIICAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 307 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +41.099998 0.014484 +42.700001 0.014484 +42.900002 0.007242 +43.299999 0.014484 +43.75 0.014484 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0.33314 +302.600006 0.007242 +303.342307 0.376593 +304.100006 0.007242 +304.899994 0.007242 +312.399994 0.007242 +313.399994 0.014484 +313.700012 0.014484 +315.575005 0.173812 +317.471427 0.202781 +317.799988 0.094148 +319.399994 0.007242 +325.100006 0.007242 +327.700012 0.007242 +329 0.028969 +329.200012 0.072422 +329.399994 0.086906 +331.100006 0.007242 +331.600006 0.014484 +331.899994 0.007242 +337.100006 0.007242 +341.200012 0.014484 +342.399994 0.007242 +343.469998 0.144844 +345.299988 0.007242 +346 0.007242 +355.25 0.014484 +355.5 0.014484 +355.700012 0.014484 +355.899994 0.007242 +357.399994 0.014484 +357.600006 0.007242 +367.200012 0.007242 +367.650009 0.014484 +370.299988 0.007242 +371.600006 0.007242 +371.799988 0.007242 +372.100006 0.007242 +381.200012 0.014484 +381.75 0.014484 +382 0.007242 +384.100006 0.007242 +384.600006 0.007242 +396.399994 0.007242 +396.600006 0.007242 +397.100006 0.021727 +397.671435 0.050695 +399.459575 100 +400.600006 0.028969 +401.25 0.014484 + +# SampleName = Stigmastanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = LGJMUZUPVCAVPU-BYKIICAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 201 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +44.799999 0.011169 +54.900002 0.005585 +57.099998 0.016754 +57.400002 0.005585 +69.25 0.011169 +71.400002 0.005585 +80.099998 0.005585 +80.699997 0.011169 +81.099998 0.005585 +81.699997 0.005585 +83.099998 0.016754 +83.400002 0.005585 +84.800003 0.005585 +85.149998 0.011169 +94.825003 0.022339 +95.400002 0.011169 +96.850002 0.022339 +97.200001 0.022339 +98.800003 0.005585 +99.099998 0.005585 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+221.300003 0.027924 +221.600006 0.011169 +224.5 0.005585 +225.008333 0.134033 +231.199997 0.044678 +232.899994 0.011169 +233.199997 0.005585 +233.399994 0.005585 +235.206899 0.161957 +242.600006 0.005585 +242.949997 0.033508 +243.300003 0.039093 +243.600006 0.016754 +243.899994 0.005585 +244.699997 0.005585 +244.974998 0.022339 +245.316666 0.067017 +247 0.011169 +247.199997 0.005585 +247.5 0.027924 +249.366664 0.033508 +255 0.011169 +255.300003 0.011169 +257.100006 0.005585 +258.299988 0.005585 +258.899994 0.022339 +259.120007 0.055847 +259.5 0.044678 +261 0.016754 +261.349991 0.022339 +263 0.011169 +263.399994 0.044678 +263.799988 0.005585 +270.899994 0.005585 +273.175011 0.022339 +273.399994 0.022339 +273.600006 0.016754 +274.899994 0.016754 +275.637508 0.044678 +277.25 0.022339 +277.799988 0.005585 +283.200012 0.005585 +287.116674 0.033508 +289.385182 0.150787 +289.899994 0.005585 +296.299988 0.011169 +298.200012 0.011169 +299.212201 4.210879 +300.949997 0.044678 +301.200012 0.022339 +301.399994 0.027924 +301.75 0.033508 +303.200012 0.011169 +303.399994 0.022339 +303.700012 0.016754 +315.299998 0.033508 +316.899994 0.005585 +317.200012 0.016754 +317.700002 0.033508 +324.399994 0.011169 +325.449997 0.011169 +329.5 0.033508 +331 0.005585 +338.5 0.005585 +343.175011 0.022339 +343.5 0.039093 +344 0.005585 +345.399994 0.005585 +353.399994 0.005585 +355.100006 0.011169 +355.700012 0.005585 +357.600006 0.005585 +371.600006 0.016754 +381.399994 0.005585 +381.799988 0.011169 +395.399994 0.005585 +395.799988 0.005585 +396 0.005585 +396.349991 0.011169 +396.700012 0.011169 +397.399994 0.016754 +399.425679 100 + +# SampleName = Brassicasterol +# InChI = InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = OILXMJHPFNGGTO-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.400000 +# NumPeaks = 266 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +56.599998 0.002993 +56.900002 0.001496 +57.35 0.002993 +66.800003 0.001496 +67.300003 0.002993 +68 0.002993 +68.199997 0.001496 +69.199997 0.010474 +69.400002 0.001496 +70.800003 0.001496 +78.800003 0.001496 +80.800003 0.005985 +81.199999 0.017955 +82.699997 0.001496 +83 0.008978 +83.300003 0.007481 +84.5 0.001496 +84.699997 0.001496 +85.099998 0.001496 +91.199997 0.001496 +92.800003 0.002993 +93 0.001496 +94.300003 0.001496 +95 0.007481 +95.283335 0.008978 +96.699997 0.002993 +97.275002 0.005985 +99.300003 0.001496 +104.450001 0.002993 +105.099998 0.001496 +106.966667 0.008978 +107.425001 0.005985 +108.5 0.001496 +108.830003 0.014963 +109.387502 0.01197 +110 0.001496 +110.199997 0.001496 +110.599998 0.002993 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0.001496 +158.399994 0.002993 +158.962498 0.03591 +159.800003 0.001496 +160.300003 0.001496 +161.081397 0.128679 +162.100006 0.001496 +162.909088 0.032918 +163.399994 0.013466 +163.800003 0.001496 +164.857141 0.020948 +165.180003 0.029925 +169.100006 0.001496 +169.300003 0.001496 +171.100006 0.001496 +172.150002 0.002993 +173.009524 0.031422 +173.410526 0.028429 +173.800003 0.004489 +174.300003 0.001496 +174.800003 0.014963 +175.066668 0.044888 +176.399994 0.001496 +177.412495 0.01197 +178.899994 0.004489 +179.100006 0.01197 +179.300003 0.010474 +180.399994 0.001496 +184.399994 0.001496 +184.899994 0.004489 +185.100006 0.004489 +185.300003 0.001496 +185.600006 0.002993 +186.199997 0.001496 +186.924998 0.047881 +187.305553 0.053866 +189.245832 0.071821 +190.699997 0.005985 +191.112505 0.01197 +192.199997 0.001496 +192.983332 0.017955 +193.399994 0.007481 +197.199997 0.001496 +198.399994 0.001496 +198.800003 0.01197 +199.199997 0.01197 +199.600006 0.002993 +200.050003 0.002993 +201.104411 0.101746 +202.150002 0.002993 +203.06875 0.047881 +204.300003 0.001496 +204.5 0.001496 +204.799997 0.014963 +205.100006 0.016459 +205.459998 0.014963 +206.899994 0.007481 +207.699997 0.001496 +209.300003 0.001496 +210.399994 0.001496 +213.262501 0.03591 +214.399994 0.004489 +215.213461 0.155612 +216.100006 0.001496 +216.399994 0.001496 +217.438092 0.031422 +218.600006 0.001496 +219.089475 0.056858 +220.800003 0.007481 +221 0.008978 +221.5 0.007481 +223.5 0.001496 +225.399994 0.001496 +226.300003 0.001496 +227.158695 0.068828 +228.399994 0.001496 +229.178788 0.049377 +229.800003 0.001496 +230.199997 0.001496 +230.5 0.001496 +231.253333 0.044888 +231.699997 0.001496 +232.5 0.001496 +233.050003 0.014963 +233.391665 0.03591 +235.199997 0.001496 +240.199997 0.001496 +241.336363 0.098754 +243.354998 0.029925 +245.186843 0.056858 +245.600006 0.017955 +246.600006 0.001496 +247.333332 0.044888 +249.5 0.002993 +252.5 0.001496 +252.699997 0.001496 +252.899994 0.001496 +253.199997 0.001496 +253.600006 0.004489 +253.849998 0.002993 +254.100006 0.001496 +255.305142 0.523693 +257.421424 0.041895 +259.400004 0.044888 +260 0.001496 +260.5 0.001496 +261.225006 0.005985 +263.399994 0.001496 +266.799988 0.001496 +268 0.002993 +268.399994 0.001496 +269.335997 0.074813 +271.284899 0.079302 +273.207153 0.020948 +275.100006 0.004489 +279 0.001496 +279.299988 0.001496 +281.600006 0.001496 +283.151163 0.128679 +284.100006 0.002993 +284.600006 0.002993 +285.250822 0.091272 +287 0.005985 +287.333323 0.008978 +295.050003 0.002993 +295.349991 0.002993 +295.700012 0.001496 +296 0.001496 +296.200012 0.004489 +297.318149 0.807984 +298.200012 0.001496 +299.250001 0.107731 +300.899994 0.001496 +301.200012 0.001496 +301.5 0.002993 +301.899994 0.004489 +309.399994 0.001496 +309.600006 0.001496 +310.25 0.002993 +311.342224 0.403992 +312.200012 0.001496 +313.150009 0.01197 +313.600006 0.004489 +313.899994 0.002993 +315 0.002993 +315.5 0.002993 +319.299988 0.001496 +321.200012 0.001496 +323 0.001496 +323.200012 0.001496 +323.799988 0.001496 +325.396549 0.086783 +328 0.001496 +335.600006 0.001496 +337.700012 0.001496 +337.899994 0.001496 +338.5 0.001496 +339.3 0.014963 +339.899994 0.002993 +349.200012 0.001496 +349.399994 0.001496 +352.299988 0.001496 +352.700012 0.001496 +353.399994 0.01197 +363.200012 0.002993 +363.5 0.001496 +365.600006 0.001496 +366.100006 0.008978 +366.349991 0.01197 +367 0.002993 +377 0.001496 +377.600006 0.001496 +377.799988 0.002993 +378.100006 0.001496 +378.299988 0.002993 +378.5 0.004489 +378.700012 0.002993 +381.403514 100 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 225 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +38.900002 0.063898 +39.200001 0.031949 +39.700001 0.031949 +40.099998 0.063898 +41.035385 2.076677 +42.200001 0.031949 +42.5 0.191693 +43.042105 1.214058 +44.049999 0.063898 +44.299999 0.031949 +44.900002 0.127796 +45.099998 0.063898 +45.599998 0.031949 +46.900002 0.031949 +49.400002 0.031949 +49.900002 0.031949 +50.400002 0.031949 +51.200001 0.063898 +51.5 0.031949 +52 0.031949 +52.200001 0.031949 +52.700001 0.351438 +53.122857 1.118211 +53.866667 0.191693 +55.025128 12.460064 +56.200001 0.127796 +57.200001 0.255591 +58.099998 0.031949 +58.400002 0.095847 +58.900002 0.127796 +59.299999 0.063898 +62.400002 0.031949 +62.799999 0.095847 +63.5 0.031949 +65.09091 2.108626 +66 0.415335 +67.056345 25.175719 +69.006523 2.939297 +69.800003 0.063898 +70.85 0.127796 +71.300001 0.095847 +72.900002 0.063898 +73.199997 0.063898 +74.800002 0.159744 +75.099998 0.095847 +75.900002 0.159744 +77.044444 16.677316 +79.012447 30.28754 +81.110103 27.827476 +82.149998 0.127796 +82.450001 0.063898 +82.75 0.063898 +83.099998 0.127796 +83.366669 0.191693 +83.599998 0.031949 +86.900002 0.031949 +87.900002 0.031949 +88.800003 0.095847 +89 0.063898 +91.06714 31.501597 +93.095778 16.645367 +95.027274 9.840256 +96.800003 0.031949 +99.300003 0.031949 +99.900002 0.031949 +100.5 0.031949 +100.699997 0.031949 +101.300003 0.095847 +103.057257 3.961661 +103.699997 0.223642 +105.007263 22.875399 +106.199997 0.638978 +107.03674 23.13099 +107.770001 0.319489 +108.400002 0.127796 +108.599998 0.127796 +109.011112 1.15016 +109.599998 0.031949 +111.199997 0.031949 +112.400002 0.031949 +112.975 0.127796 +113.699997 0.159744 +115.040892 17.188498 +116.195238 4.025559 +117.055172 5.559105 +119.013636 1.405751 +119.900002 0.159744 +120.244445 0.28754 +120.995621 4.376997 +122 0.031949 +122.900002 0.031949 +123.400002 0.063898 +124.699997 0.095847 +124.900002 0.031949 +125.300003 0.127796 +125.900002 0.511182 +127.06843 19.936102 +128.068369 31.309904 +129.053638 18.881789 +131.096206 19.361022 +133.06159 19.297125 +133.800003 0.063898 +134.399994 0.031949 +134.800003 0.127796 +135.300003 0.031949 +135.5 0.031949 +136.600006 0.031949 +136.899994 0.063898 +137.199997 0.127796 +137.399994 0.031949 +138.300003 0.191693 +138.990163 1.948882 +141.101643 19.456869 +142.096666 1.916933 +144.046055 19.840256 +145.038587 23.514377 +146.963158 1.214058 +148.399994 0.031949 +148.849998 0.063898 +149.100006 0.031949 +149.300003 0.127796 +149.600003 0.159744 +150.166667 0.191693 +153.048471 27.15655 +154.051307 9.776358 +155.059479 17.188498 +157.080511 100 +159.130118 10.926518 +159.800003 0.127796 +161.049999 0.255591 +162.050003 0.127796 +165.060575 55.591054 +167.079294 13.578275 +169.028927 12.811502 +170.013674 7.476038 +170.989105 16.421725 +172.325001 0.127796 +173.030771 0.830671 +173.600006 0.031949 +174.899994 0.127796 +175.100006 0.031949 +177.070148 4.28115 +178.144971 16.198083 +179.116436 29.936102 +181.079471 39.840256 +182.124848 31.373802 +183.066249 33.13099 +184.092729 1.757188 +185.05125 2.555911 +186.899994 0.031949 +187.100006 0.031949 +187.300003 0.031949 +187.600006 0.031949 +188.399994 0.127796 +189.060004 0.319489 +189.399994 0.159744 +189.600006 0.159744 +189.889995 0.319489 +190.174197 0.990415 +190.899994 0.926518 +191.939998 0.638978 +193.139695 4.185304 +194.145456 6.325879 +195.072974 13.003195 +196.070411 11.661342 +197.104042 26.86901 +198.100001 8.690096 +199 0.063898 +199.5 0.031949 +200.100006 0.031949 +200.399994 0.031949 +200.699997 0.031949 +201 0.191693 +201.300003 0.063898 +201.5 0.095847 +201.874996 0.255591 +202.384617 0.415335 +203.130002 0.638978 +203.5 0.031949 +203.699997 0.031949 +203.899994 0.095847 +204.333333 0.191693 +205.027274 0.702875 +206.066666 0.383387 +207.210258 1.246006 +207.800003 0.28754 +208.209756 1.309904 +209.104425 7.220447 +210.145966 3.961661 +211.017073 5.239617 +211.899994 0.255591 +212.260001 0.638978 +214.800003 0.031949 +215.199997 0.095847 +216 0.031949 +216.699997 0.031949 +217.100006 0.031949 +217.300003 0.031949 +218.099998 0.255591 +218.5 0.063898 +219.171428 0.447284 +219.800003 0.223642 +220.325001 0.255591 +221.031819 2.108626 +222.399994 0.511182 +223.137037 3.450479 +224.299999 0.958466 +225.199997 0.607029 +229.199997 0.031949 +229.899994 0.031949 +233.050003 0.063898 +233.449997 0.063898 +234 0.031949 +234.25 0.063898 +234.5 0.031949 +235.050003 0.255591 +235.399994 0.095847 +236.100006 0.095847 +236.5 0.063898 +237.200002 0.766773 +238.099999 0.57508 +251.5 0.095847 +252 0.159744 +252.600006 0.063898 +253.256252 1.022364 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 244 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +37.900002 0.011425 +40.200001 0.011425 +40.900002 0.022849 +41.200001 0.034274 +41.400002 0.011425 +42.400002 0.011425 +42.599998 0.011425 +42.900002 0.079973 +43.25 0.068548 +43.5 0.022849 +45.400002 0.011425 +47.5 0.011425 +53.700001 0.011425 +54 0.011425 +54.981818 0.251342 +56.5 0.011425 +56.799999 0.011425 +57.074999 0.045699 +60.400002 0.011425 +65 0.045699 +65.300003 0.011425 +65.5 0.011425 +65.800003 0.011425 +67.122472 2.033588 +67.850002 0.068548 +68.300003 0.045699 +69.139584 1.096767 +70 0.022849 +70.400002 0.034274 +70.850002 0.068548 +71.099998 0.011425 +71.300003 0.045699 +72.900002 0.034274 +76.885716 0.159945 +77.433334 0.068548 +77.775002 0.045699 +78.29286 0.159945 +79.071034 3.31315 +81.080698 11.127613 +82 0.034274 +82.400002 0.011425 +83 0.125671 +84.699997 0.011425 +84.950001 0.022849 +85.199997 0.034274 +87.300003 0.011425 +89.199997 0.022849 +89.5 0.011425 +89.75 0.022849 +91.046212 1.508054 +93.063808 7.860162 +93.825003 0.137096 +95.048454 6.649149 +96.699997 0.022849 +96.900002 0.011425 +97.099998 0.011425 +97.300003 0.022849 +98.800003 0.022849 +99.199997 0.011425 +99.400002 0.011425 +102.975 0.091397 +103.325003 0.045699 +103.699999 0.034274 +104 0.011425 +105.054396 2.079287 +105.599998 0.137096 +107.03253 19.421912 +109.056277 5.27819 +110.099998 0.022849 +110.300003 0.022849 +111 0.011425 +111.300003 0.011425 +112.800003 0.011425 +113.300003 0.022849 +113.900002 0.011425 +114.099998 0.011425 +114.991304 0.262767 +115.800003 0.011425 +116 0.022849 +116.300003 0.034274 +116.908573 0.399863 +117.599998 0.034274 +117.950001 0.022849 +118.599998 0.102822 +119.064516 0.708329 +120.199997 0.125671 +121.039732 5.118245 +121.800003 0.022849 +122.5 0.011425 +122.900002 0.022849 +123.350002 0.022849 +124.800003 0.011425 +126.199997 0.022849 +126.400002 0.011425 +126.599998 0.022849 +126.900002 0.159945 +127.599998 0.068548 +128.000003 0.262767 +129.066665 0.479835 +130.100006 0.068548 +130.984508 1.622301 +133.063945 11.470353 +134.835714 0.159945 +135.324997 0.091397 +136.699997 0.011425 +136.899994 0.011425 +137.199997 0.011425 +138.800003 0.011425 +139.199997 0.022849 +139.5 0.011425 +139.849998 0.022849 +141.033333 0.822575 +141.600006 0.022849 +142 0.022849 +142.300003 0.045699 +143.090163 0.696904 +145.033193 16.314406 +145.800003 0.114247 +146.165713 0.399863 +147.10637 1.793671 +148.199997 0.011425 +148.699997 0.011425 +148.899994 0.011425 +149.300003 0.022849 +149.800003 0.022849 +150.550003 0.022849 +150.949997 0.022849 +151.199997 0.011425 +152.030002 0.114247 +153.086335 1.839369 +155.106251 1.462356 +157.072645 65.988804 +159.051706 21.432652 +160.283335 0.068548 +161.094048 1.919342 +161.800003 0.011425 +162.75 0.022849 +163.100006 0.022849 +163.300003 0.022849 +164 0.057123 +165.011727 3.507369 +166.093756 0.182794 +167.11237 1.108191 +169.075282 2.033588 +171.015984 11.721695 +172 0.102822 +173.088015 3.050383 +174 0.022849 +174.874996 0.045699 +175.399994 0.057123 +175.699997 0.011425 +176 0.011425 +176.199997 0.011425 +176.600006 0.011425 +176.800003 0.034274 +177.100006 0.079973 +179.074717 6.055067 +180.199997 0.102822 +181.134461 1.690849 +183.099021 25.682623 +185.035283 6.443505 +186.050003 0.022849 +186.699997 0.011425 +187 0.034274 +187.399994 0.057123 +187.800003 0.011425 +188.699997 0.057123 +189.033333 0.068548 +189.424995 0.045699 +190 0.011425 +190.199997 0.011425 +190.466665 0.068548 +190.699997 0.057123 +191.169232 0.297041 +191.899994 0.079973 +193.131406 1.382383 +194.080881 0.776876 +195.094144 2.536273 +197.099258 43.139495 +198.120578 9.882326 +199.122585 0.354164 +201.199997 0.011425 +201.800003 0.011425 +202.133336 0.068548 +202.5 0.011425 +202.899994 0.057123 +203.299998 0.034274 +204.100006 0.011425 +204.859998 0.114247 +205.740002 0.057123 +206 0.057123 +206.259998 0.057123 +207.039999 1.028219 +207.937496 0.091397 +208.199997 0.079973 +209.117445 3.667314 +210.182433 3.381698 +211.075341 11.767394 +212.088156 1.736547 +213.399994 0.011425 +214.899994 0.011425 +215.199997 0.011425 +216.199997 0.011425 +217.050001 0.068548 +217.550003 0.022849 +218 0.022849 +218.399994 0.011425 +218.650002 0.045699 +218.983332 0.068548 +219.74375 0.182794 +220.225638 0.445562 +221.013497 1.862219 +222.108888 0.514109 +223.150002 1.096767 +224.136441 2.696218 +225.147074 8.979778 +225.899994 0.022849 +226.100006 0.011425 +233.150002 0.022849 +233.449997 0.022849 +233.699997 0.011425 +234 0.022849 +234.299998 0.068548 +235.092681 0.936822 +236.059999 0.114247 +236.550003 0.068548 +236.800003 0.068548 +237.040002 0.114247 +237.300003 0.057123 +238.172565 2.581972 +238.800003 0.011425 +239 0.011425 +247.899994 0.011425 +248.800003 0.011425 +249.050003 0.022849 +249.399994 0.011425 +249.800003 0.022849 +250.199997 0.034274 +250.983332 0.685479 +253.192368 100 +254.399994 0.022849 +254.600006 0.022849 +263.399994 0.022849 +272.5 0.011425 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = HVYWMOMLDIMFJA-LBHVWCRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.420000 +# NumPeaks = 288 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +39 0.002195 +40.099998 0.002195 +40.799999 0.004391 +41.200001 0.004391 +42.933334 0.013172 +43.35 0.004391 +50.700001 0.002195 +51 0.002195 +52.599998 0.002195 +53.1 0.006586 +54.099998 0.002195 +54.400002 0.002195 +54.887501 0.017562 +55.099998 0.019758 +55.5 0.008781 +55.900002 0.002195 +57.041667 0.158061 +57.700001 0.002195 +61.5 0.002195 +65 0.002195 +65.199997 0.004391 +65.5 0.002195 +65.800003 0.002195 +66.587499 0.017562 +66.892859 0.030734 +67.849998 0.008781 +68.5 0.019758 +69.139759 0.182209 +70 0.006586 +71.136904 0.368809 +71.900002 0.002195 +72.199997 0.002195 +76.199997 0.002195 +76.800003 0.004391 +77.099998 0.004391 +78 0.004391 +79.099998 0.019758 +79.700001 0.008781 +81.083334 0.97471 +82.099998 0.013172 +83.088612 0.616877 +85.051145 0.287583 +86 0.002195 +87.199997 0.002195 +90.099998 0.004391 +90.300003 0.006586 +91.02 0.065859 +91.900002 0.013172 +93.062963 0.355638 +95.050758 1.738672 +96 0.013172 +97.105752 0.992273 +97.900002 0.002195 +98.099998 0.006586 +99.006667 0.065859 +99.800003 0.002195 +102.599998 0.002195 +103.099998 0.004391 +103.65 0.008781 +104.996667 0.395153 +106.970284 0.465402 +109.077126 2.245785 +111.053876 1.16131 +112.400002 0.006586 +113.041666 0.052687 +113.800003 0.002195 +114.400002 0.002195 +116.099998 0.002195 +116.599998 0.004391 +116.900002 0.008781 +118.099998 0.010976 +119.067347 0.215139 +120.116665 0.026344 +121.062939 1.314981 +123.050505 1.304004 +123.942858 0.015367 +125.069893 0.816649 +125.900002 0.006586 +126.300003 0.004391 +127.178571 0.122936 +127.800003 0.002195 +129 0.002195 +129.25 0.004391 +129.800003 0.004391 +130.699997 0.021953 +131.100006 0.015367 +131.800003 0.008781 +133.039345 0.803477 +135.036957 4.443274 +137.062143 0.614682 +138 0.015367 +138.325001 0.008781 +139.050962 0.228311 +140.300003 0.004391 +140.550003 0.004391 +141.050003 0.008781 +142.5 0.004391 +143.050003 0.004391 +143.600006 0.004391 +144.050003 0.008781 +144.795238 0.092202 +145.386488 0.162452 +147.086921 5.068932 +149.051803 2.313839 +149.800003 0.013172 +150.230769 0.028539 +151.108696 0.757376 +152.100006 0.002195 +152.399994 0.004391 +153.125925 0.118546 +154.199997 0.002195 +154.799998 0.006586 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+254.300003 0.002195 +255.147725 0.096593 +256.212503 0.070249 +257.241948 2.344573 +259.241667 2.739726 +260.200012 0.006586 +261.255446 0.443449 +262.799988 0.002195 +263.200012 0.002195 +269.050003 0.004391 +269.449997 0.004391 +270.200012 0.004391 +270.5 0.006586 +271.274579 0.259045 +272.200012 0.006586 +272.424995 0.008781 +273.272883 1.424745 +274.5 0.002195 +275.226664 0.065859 +276.200012 0.002195 +276.700012 0.002195 +278.700012 0.019758 +279.299988 0.002195 +282.100006 0.002195 +282.5 0.002195 +282.799988 0.002195 +283.100006 0.002195 +283.299988 0.002195 +283.799988 0.002195 +284 0.002195 +284.299988 0.004391 +285.173868 0.436863 +286.5 0.010976 +287.268202 2.43019 +288.299988 0.002195 +288.5 0.002195 +289.439996 0.010976 +289.700012 0.004391 +290.299988 0.002195 +290.700012 0.002195 +291.100006 0.002195 +291.349991 0.004391 +297.100006 0.002195 +297.899994 0.002195 +298.125008 0.008781 +299.203173 0.276607 +300.100006 0.002195 +300.449997 0.013172 +301.270585 0.07464 +303.299988 0.004391 +309.449997 0.004391 +311.5 0.002195 +312 0.002195 +313.311848 0.630049 +314.650009 0.004391 +315 0.002195 +315.299988 0.002195 +322.399994 0.002195 +325.200012 0.002195 +326.299988 0.006586 +327.366666 0.052687 +328.5 0.002195 +337.299988 0.002195 +339.924995 0.008781 +340.533335 0.013172 +341.299992 0.030734 +351.5 0.006586 +351.799988 0.002195 +354.37222 0.039515 +355.100006 0.002195 +359.200012 0.002195 +365.799988 0.004391 +366.5 0.004391 +367.299988 0.017562 +369.372568 100 +370.849991 0.008781 +371.849991 0.004391 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 201 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.25 0.016611 +38.900002 0.024917 +39.099998 0.016611 +39.400002 0.016611 +39.700001 0.016611 +40.299999 0.024917 +41.2 0.481728 +42 0.024917 +43.093125 1.328904 +49.900002 0.008306 +50.200001 0.008306 +50.574999 0.033223 +51.200001 0.033223 +51.400002 0.016611 +51.65 0.016611 +52.1 0.033223 +52.872728 0.182724 +53.226667 0.249169 +53.799999 0.099668 +54 0.099668 +55.086696 15.107973 +56.3875 0.13289 +57.13 0.996678 +57.599998 0.033223 +57.900002 0.016611 +58.15 0.016611 +58.700001 0.008306 +58.900002 0.024917 +59.200001 0.016611 +62.299999 0.008306 +62.599998 0.008306 +62.825 0.033223 +63.15 0.016611 +63.599998 0.008306 +63.900002 0.024917 +65.114036 0.946844 +67.11618 47.533223 +69.102283 10.913621 +70.300003 0.016611 +71.033333 0.099668 +71.900002 0.008306 +73 0.008306 +74.300003 0.008306 +74.599998 0.016611 +74.900002 0.024917 +75.099998 0.008306 +77.07381 10.813953 +79.049882 63.07309 +81.107209 99.310631 +83.110902 15.847176 +84.400002 0.008306 +84.599998 0.008306 +84.900002 0.024917 +85.350002 0.033223 +85.599998 0.008306 +86.599998 0.008306 +86.900002 0.008306 +87.300003 0.024917 +88.133331 0.049834 +91.055345 74.584718 +93.101486 72.657807 +95.065403 58.91196 +96.099998 0.05814 +97.199997 0.224252 +98.800003 0.008306 +100.199997 0.008306 +100.400002 0.016611 +100.800003 0.008306 +101.099998 0.008306 +101.5 0.024917 +105.049784 100 +107.05291 40.672757 +109.094219 16.951827 +110.099998 0.016611 +110.599998 0.008306 +111.400002 0.033223 +112.300003 0.008306 +112.900002 0.016611 +113.724998 0.033223 +115.040594 3.355482 +117.081302 25.89701 +119.078547 39.800664 +121.100119 13.91196 +123.078261 3.056478 +123.800003 0.008306 +124.099998 0.016611 +124.5 0.008306 +124.950001 0.016611 +125.966667 0.049834 +126.300003 0.041528 +129.086436 18.737542 +131.140297 47.076412 +133.151027 23.45515 +135.138366 9.958472 +136.299995 0.033223 +137.300003 0.066445 +138.399994 0.008306 +138.983336 0.099668 +139.300003 0.024917 +139.600006 0.008306 +140.075005 0.066445 +143.090682 27.990033 +145.103184 74.609635 +147.153124 31.644518 +149.157273 4.568106 +149.899994 0.008306 +150.199997 0.008306 +150.5 0.024917 +150.800003 0.016611 +151 0.05814 +151.399994 0.049834 +151.849998 0.066445 +152.300003 0.041528 +153.106666 0.249169 +154.091672 0.099668 +155.1 2.591362 +157.150594 22.358804 +159.144957 42.491694 +161.156015 26.096346 +162.118754 0.13289 +163.213794 0.481728 +163.5 0.124585 +164.100006 0.008306 +164.928571 0.05814 +165.399997 0.041528 +165.699997 0.024917 +166.066671 0.049834 +167.11667 0.199336 +169.147519 2.342193 +171.111318 21.868771 +173.196707 29.759136 +174.192646 0.564784 +175.205465 3.039867 +176.399994 0.016611 +176.800003 0.024917 +177.252172 0.19103 +179.399994 0.033223 +179.874996 0.033223 +180.899994 0.05814 +181.399994 0.074751 +183.134876 2.333887 +185.171926 23.372093 +187.174597 10.299003 +189.210025 3.313953 +190.849998 0.016611 +192 0.008306 +192.5 0.008306 +192.800003 0.008306 +193.200005 0.033223 +194 0.033223 +194.399994 0.016611 +195 0.099668 +196.091672 0.099668 +196.399994 0.041528 +197.20669 2.358804 +199.210536 28.380399 +201.169938 3.978405 +201.899994 0.008306 +202.199997 0.008306 +206.650002 0.016611 +206.949997 0.016611 +208.300003 0.008306 +208.600006 0.008306 +209.100006 0.049834 +209.5 0.016611 +209.800003 0.008306 +211.178883 2.674419 +211.899994 0.149502 +213.242094 7.774086 +214.272729 0.365449 +214.899994 0.008306 +217.300003 0.016611 +218.399994 0.008306 +218.600006 0.008306 +220.899994 0.008306 +221.100006 0.008306 +221.300003 0.008306 +221.800003 0.016611 +223.255556 0.149502 +223.800003 0.024917 +224.100006 0.024917 +224.366664 0.049834 +225.221428 1.860465 +226.166407 2.126246 +227.262366 3.089701 +228.300003 0.008306 +236.100006 0.008306 +236.600006 0.008306 +237.100006 0.016611 +238.300003 0.016611 +238.5 0.008306 +239.324999 0.13289 +240.282835 1.112957 +251 0.008306 +251.600006 0.008306 +252.100006 0.008306 +252.600006 0.008306 +253.329032 0.51495 +254 0.008306 +255.326734 19.634551 +256.200012 0.008306 + +# SampleName = Coprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = QYIXCDOBOSTCEI-WXXXDBQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.466000 +# NumPeaks = 269 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +40.799999 0.00822 +41 0.00822 +41.200001 0.00822 +43.199999 0.032879 +53.099998 0.00822 +53.400002 0.00822 +55 0.065757 +55.4 0.032879 +55.75 0.016439 +57 0.090416 +57.212501 0.065757 +65.699997 0.00822 +65.900002 0.00822 +66.909525 0.172612 +67.271429 0.115075 +67.800003 0.00822 +68 0.00822 +68.300003 0.016439 +68.900002 0.139734 +69.133331 0.197271 +69.950001 0.016439 +70.199997 0.00822 +70.912123 0.271248 +73.099998 0.00822 +76.800003 0.016439 +78.699997 0.032879 +78.950001 0.049318 +79.199997 0.024659 +79.400002 0.024659 +81.088542 3.156337 +82.124998 0.032879 +83.102857 1.150748 +83.800003 0.016439 +84.884617 0.106855 +85.335717 0.115075 +85.900002 0.016439 +89.049999 0.016439 +90.599998 0.00822 +90.800003 0.00822 +91.199997 0.00822 +92.099998 0.024659 +93.272729 0.180832 +93.775002 0.098636 +95.046883 6.329114 +97.096875 2.104225 +98 0.00822 +98.599998 0.032879 +98.900002 0.049318 +99.199997 0.032879 +100.599998 0.00822 +103 0.00822 +104.049999 0.016439 +104.300003 0.00822 +104.599998 0.00822 +104.800003 0.016439 +105.224998 0.032879 +105.699997 0.024659 +105.950001 0.032879 +107.033721 0.706888 +109.057801 5.53181 +111.070286 2.87687 +113.13077 0.106855 +115.099998 0.00822 +118 0.00822 +118.800003 0.024659 +119.099998 0.032879 +119.633331 0.049318 +119.975 0.032879 +121.044803 2.293276 +123.034867 3.394707 +123.800003 0.041098 +125.117895 1.561729 +127.039999 0.082196 +127.900002 0.00822 +128.7 0.041098 +129 0.041098 +129.5 0.016439 +131.699997 0.016439 +132 0.00822 +132.600006 0.024659 +133.077779 0.147953 +134.140001 0.123294 +135.084615 4.915338 +137.093438 2.630281 +138.050003 0.016439 +138.399994 0.016439 +139.131817 0.361664 +140.75 0.016439 +141.100006 0.00822 +141.449997 0.016439 +141.899994 0.00822 +144.899994 0.016439 +145.699997 0.00822 +146.100006 0.00822 +146.349998 0.016439 +147.199999 0.361664 +149.121702 5.605787 +149.800003 0.024659 +150.100006 0.00822 +151.104013 2.457669 +151.800003 0.024659 +153.02069 0.238369 +153.399994 0.041098 +155 0.024659 +157.800003 0.00822 +159 0.00822 +159.399994 0.016439 +159.699997 0.00822 +159.949997 0.032879 +161.09091 0.361664 +161.781819 0.090416 +163.157475 4.233109 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0.00822 +214.199997 0.00822 +214.934782 0.189051 +217.179311 2.145323 +218 0.024659 +218.399994 0.00822 +219.024617 0.534276 +221.189473 1.561729 +223.100006 0.024659 +229.5 0.00822 +229.960001 0.082196 +231.213979 1.528851 +232.200002 0.073977 +233.209092 1.084991 +234.300003 0.032879 +235.146156 0.427421 +236.399994 0.00822 +239.100006 0.00822 +240.849998 0.016439 +241.150002 0.032879 +241.399994 0.00822 +242.800003 0.016439 +243 0.024659 +243.5 0.016439 +243.899994 0.00822 +244.200003 0.057537 +245.231846 1.290482 +246.100001 0.024659 +246.5 0.016439 +247.323933 0.961697 +248.050003 0.032879 +248.5 0.00822 +248.800003 0.016439 +249.523531 0.139734 +256.399994 0.00822 +257.100006 0.024659 +257.399994 0.032879 +257.899994 0.016439 +258.100006 0.041098 +258.600006 0.049318 +259.241667 1.380898 +260.200002 0.024659 +261.315434 2.556304 +263.200012 0.049318 +266.5 0.00822 +266.899994 0.00822 +267.25 0.016439 +267.700012 0.00822 +269.600006 0.00822 +271.700012 0.016439 +272.200012 0.00822 +272.799988 0.032879 +273.215997 0.410981 +274.5 0.016439 +275.259849 1.084991 +276.799988 0.00822 +277.299988 0.016439 +277.650009 0.016439 +279.5 0.00822 +280.799988 0.00822 +285.5 0.00822 +286.299988 0.00822 +286.5 0.00822 +287.108702 0.189051 +287.399994 0.098636 +288.299988 0.00822 +288.5 0.00822 +289.345832 0.789084 +290.299988 0.00822 +300.100006 0.00822 +300.700012 0.00822 +301.192305 0.21371 +302.399994 0.00822 +303.274994 0.065757 +303.600006 0.057537 +313 0.016439 +313.299988 0.016439 +313.700012 0.00822 +314.399994 0.016439 +315.287344 0.649351 +317.399994 0.00822 +327.150009 0.016439 +327.899994 0.016439 +328.299988 0.016439 +329.100006 0.032879 +329.299988 0.024659 +329.533335 0.049318 +330.5 0.00822 +339.200012 0.00822 +341.100006 0.00822 +342 0.00822 +342.399994 0.016439 +342.899994 0.024659 +343.100006 0.00822 +343.399994 0.00822 +353.266673 0.049318 +353.700012 0.024659 +354.399994 0.00822 +355.200012 0.016439 +356.335295 0.139734 +367.100006 0.00822 +367.700012 0.00822 +368.5 0.00822 +368.799998 0.024659 +369.200012 0.00822 +369.600006 0.049318 +371.412872 100 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 68.14380000002984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.300000 +# NumPeaks = 343 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +40.200001 0.724638 +40.599998 0.724638 +40.799999 0.724638 +41.049999 1.449275 +41.299999 2.898551 +41.799999 0.724638 +42.200001 1.449275 +42.900001 12.318841 +44.5 0.724638 +45.15 1.449275 +53.1 2.898551 +53.599998 0.724638 +54.599998 2.898551 +55.189999 14.492754 +56.15 2.898551 +56.950001 1.449275 +57.299999 2.898551 +57.700001 0.724638 +58.799999 1.449275 +59.099998 1.449275 +59.299999 1.449275 +61.5 0.724638 +62.5 0.724638 +64 0.724638 +64.5 0.724638 +64.800003 0.724638 +65 2.173913 +65.400002 1.449275 +65.800003 0.724638 +66.422223 6.521739 +67.127587 42.028986 +68.049999 2.898551 +68.300003 2.173913 +68.900002 3.623188 +69.850002 2.898551 +70.099998 1.449275 +70.400002 0.724638 +71.03889 13.043478 +72.900002 0.724638 +73.199997 0.724638 +75.5 0.724638 +75.699997 0.724638 +76 0.724638 +77.059524 30.434783 +78.074999 2.898551 +79.135556 65.217391 +79.800003 2.898551 +80.383335 4.347826 +81.124999 40.57971 +81.800003 1.449275 +82.549999 1.449275 +82.900002 2.173913 +83.350002 2.898551 +84 0.724638 +84.199997 0.724638 +85.300003 1.449275 +88.699997 0.724638 +89.400002 1.449275 +89.800003 3.623188 +91.049275 100 +91.900002 2.898551 +92.283334 8.695652 +93.157892 27.536232 +93.400002 11.594203 +93.800003 0.724638 +94 1.449275 +95.099998 14.492754 +96.5 0.724638 +96.699997 1.449275 +97.174997 2.898551 +98.450001 1.449275 +100.599998 0.724638 +101 1.449275 +101.300003 0.724638 +101.5 0.724638 +101.900002 0.724638 +102.300003 0.724638 +102.942858 10.144928 +103.400002 2.173913 +103.900002 2.898551 +105.075555 65.217391 +105.800003 0.724638 +106.049999 2.898551 +106.400002 0.724638 +106.900002 5.797101 +107.250001 8.695652 +107.699997 0.724638 +108 0.724638 +108.199997 0.724638 +108.900002 3.623188 +109.300003 0.724638 +109.5 0.724638 +109.900002 0.724638 +110.099998 0.724638 +111.199997 1.449275 +113.599998 0.724638 +114 0.724638 +114.599998 2.173913 +114.900002 4.347826 +115.263637 15.942029 +116.099998 2.898551 +116.5 2.898551 +117.028573 20.289855 +117.900002 2.173913 +118.199997 2.173913 +119.111765 24.637681 +120.199997 0.724638 +120.400002 0.724638 +120.699997 1.449275 +121 2.173913 +121.300003 3.623188 +123 0.724638 +123.350002 1.449275 +124.599998 0.724638 +125.099998 0.724638 +126 0.724638 +126.400002 0.724638 +127 1.449275 +127.300003 1.449275 +127.637498 5.797101 +128.246155 9.42029 +129.100006 7.971014 +129.300003 3.623188 +129.699997 0.724638 +130.100001 6.521739 +130.5 0.724638 +130.699997 0.724638 +131.24375 11.594203 +132.199997 1.449275 +132.800003 0.724638 +133.100006 1.449275 +134.899994 1.449275 +135.150002 2.898551 +138.849998 1.449275 +140.100006 1.449275 +140.399994 0.724638 +140.650002 1.449275 +141 0.724638 +141.5 0.724638 +142.100006 4.347826 +143.137503 5.797101 +143.924995 2.898551 +144.199997 3.623188 +144.881818 7.971014 +145.950001 2.898551 +146.399994 0.724638 +146.800003 0.724638 +147.125004 2.898551 +148.100006 0.724638 +148.5 0.724638 +149.100006 1.449275 +149.300003 1.449275 +150.199997 0.724638 +150.699997 1.449275 +151.040002 3.623188 +152.100006 2.173913 +152.300003 0.724638 +152.5 0.724638 +152.75 1.449275 +153 1.449275 +153.199997 0.724638 +153.399994 0.724638 +154.050003 1.449275 +154.300003 0.724638 +154.899994 2.173913 +155.100006 2.173913 +156.300003 1.449275 +156.800003 0.724638 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+182.699997 0.724638 +183 0.724638 +183.5 0.724638 +184.349998 1.449275 +184.899994 0.724638 +185.199997 1.449275 +185.5 2.898551 +186.300003 0.724638 +186.899994 1.449275 +187.100006 1.449275 +187.399994 2.173913 +187.600006 0.724638 +187.899994 0.724638 +188.299998 4.347826 +188.800003 7.971014 +189.100006 8.695652 +189.391661 8.695652 +189.981817 7.971014 +190.600006 0.724638 +191.100006 3.623188 +191.699997 1.449275 +192 2.173913 +192.300003 1.449275 +193 0.724638 +193.800003 0.724638 +195.199997 0.724638 +199.100006 0.724638 +199.699997 0.724638 +200.150002 2.898551 +200.5 1.449275 +200.699997 0.724638 +200.899994 1.449275 +201.199997 2.173913 +202.224998 28.985507 +202.874996 5.797101 +203.199997 4.347826 +203.399994 4.347826 +203.899994 2.898551 +204.100006 2.898551 +204.300003 3.623188 +204.600006 2.173913 +205.022218 13.043478 +205.800003 0.724638 +206.100006 0.724638 +206.449997 1.449275 +206.699997 0.724638 +207.100006 1.449275 +208.300003 0.724638 +211.899994 0.724638 +213.199997 0.724638 +213.399994 1.449275 +214.100006 1.449275 +214.399994 0.724638 +215.13125 23.188406 +215.5 5.797101 +216.133331 4.347826 +216.399994 1.449275 +216.600006 0.724638 +216.899994 1.449275 +217.100006 0.724638 +217.399994 1.449275 +217.849998 2.898551 +218.199997 1.449275 +218.5 1.449275 +218.999995 4.347826 +219.399994 2.898551 +219.699997 0.724638 +219.899994 0.724638 +220.300003 1.449275 +220.5 1.449275 +221.199997 0.724638 +224.899994 0.724638 +225.199997 0.724638 +226.100006 0.724638 +226.300003 1.449275 +227.800003 0.724638 +228 0.724638 +228.399994 1.449275 +228.899994 1.449275 +229.300003 1.449275 +229.600006 0.724638 +230.100006 1.449275 +230.300003 1.449275 +230.600006 0.724638 +230.899994 1.449275 +231.100006 4.347826 +232.199997 4.347826 +232.5 1.449275 +233.133336 4.347826 +233.600006 0.724638 +234.100006 0.724638 +235.100006 0.724638 +235.300003 2.898551 +235.600006 0.724638 +239.399994 0.724638 +241.300003 0.724638 +242.150002 1.449275 +242.899994 0.724638 +243.399994 0.724638 +243.699997 0.724638 +244.300003 0.724638 +244.5 0.724638 +244.699997 0.724638 +244.899994 0.724638 +245.100006 0.724638 +245.300003 1.449275 +245.600006 0.724638 +246 1.449275 +246.300003 2.898551 +246.600006 0.724638 +246.800003 0.724638 +247.300003 0.724638 +248.300003 0.724638 +256.799988 0.724638 +257.100006 0.724638 +259 0.724638 +259.200012 0.724638 +259.700012 0.724638 +260.299988 0.724638 +260.600006 0.724638 +260.799988 0.724638 +261.100006 0.724638 +261.299988 1.449275 +263.550003 1.449275 +276.200012 0.724638 +289 0.724638 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = HVYWMOMLDIMFJA-LBHVWCRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.420000 +# NumPeaks = 318 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.099998 0.010099 +38.5 0.010099 +38.85 0.040396 +39.299999 0.040396 +39.700001 0.010099 +40 0.010099 +41.082222 0.908907 +41.624999 0.040396 +43.077056 4.665724 +43.85 0.020198 +44.099998 0.020198 +50.4 0.030297 +50.75 0.020198 +51.099998 0.030297 +51.799999 0.010099 +52.1 0.030297 +52.799999 0.040396 +53.299999 0.141386 +55.058566 20.278732 +57.093949 19.692991 +58.074999 0.040396 +58.299999 0.030297 +58.799999 0.010099 +60.799999 0.010099 +61.299999 0.010099 +63.199999 0.030297 +63.800001 0.030297 +64.099998 0.040396 +64.400002 0.050495 +67.06951 36.699657 +69.068985 44.869723 +71.088956 13.350838 +72.300003 0.020198 +72.5 0.010099 +74.450001 0.020198 +74.699997 0.010099 +75.400002 0.010099 +75.599998 0.030297 +75.875002 0.040396 +77.057608 1.85821 +79.002067 27.368208 +81.078161 92.021814 +83.089546 27.822662 +85.083224 3.070087 +86 0.020198 +86.199997 0.010099 +87 0.010099 +87.5 0.020198 +87.900002 0.010099 +88.099998 0.020198 +88.800003 0.020198 +91.029258 28.166027 +93.071793 60.29085 +95.047526 100 +97.092618 11.7653 +97.900002 0.040396 +98.099998 0.020198 +98.400002 0.020198 +98.850002 0.020198 +99.450001 0.040396 +101.199997 0.010099 +101.5 0.040396 +102 0.020198 +105.001976 64.391032 +107.023438 46.536053 +109.071261 65.219148 +111.072632 2.878206 +112.199997 0.010099 +112.400002 0.010099 +112.75 0.040396 +113.450001 0.020198 +114.988889 0.181781 +117.08114 4.60513 +119.02073 43.162997 +121.045455 20.88467 +123.028004 11.17956 +123.900002 0.030297 +124.199997 0.010099 +124.599998 0.060594 +125.1375 0.161584 +125.699997 0.020198 +125.900002 0.010099 +126.199997 0.010099 +126.5 0.020198 +127.199997 0.020198 +127.699997 0.040396 +128.150002 0.121188 +128.968749 0.646334 +131.09519 7.139972 +133.083542 27.489396 +135.039983 23.995152 +137.154651 1.737023 +138.199997 0.010099 +138.75 0.020198 +139.399994 0.010099 +140.349998 0.020198 +140.800003 0.010099 +141.300003 0.020198 +141.9 0.070693 +143.137235 0.949303 +145.062295 12.320743 +147.085563 45.748334 +149.089309 9.634417 +151.133334 0.484751 +152.699997 0.010099 +153.300003 0.010099 +154.199997 0.020198 +154.5 0.020198 +154.699997 0.020198 +155.299998 0.060594 +155.600006 0.010099 +156.033335 0.060594 +157.084782 0.929105 +158.060004 0.403959 +159.094898 9.896991 +161.092967 24.984852 +163.156411 2.363159 +164 0.020198 +164.199997 0.020198 +164.525002 0.040396 +164.842856 0.141386 +165.27143 0.141386 +165.600006 0.030297 +166.5 0.010099 +167.5 0.030297 +168.699997 0.010099 +168.899994 0.010099 +169.100006 0.020198 +169.399994 0.010099 +169.699997 0.010099 +170.300003 0.030297 +171.069565 0.464553 +172.2 0.201979 +173.115111 4.544536 +175.089856 6.968289 +176.199997 0.020198 +177.192594 0.545344 +177.899994 0.010099 +178.199997 0.010099 +179.031579 0.19188 +179.458331 0.121188 +181 0.020198 +181.5 0.010099 +182.800003 0.010099 +183.100006 0.030297 +183.5 0.020198 +183.849998 0.040396 +184.100006 0.040396 +185.24 0.605938 +187.108242 3.676025 +187.862497 0.080792 +188.199997 0.060594 +189.151219 2.484347 +190.050003 0.020198 +190.349998 0.020198 +190.950002 0.282771 +191.371425 0.141386 +191.899994 0.020198 +192.699997 0.040396 +193.16154 0.262573 +194.600006 0.010099 +196.199997 0.010099 +197.099998 0.040396 +197.699997 0.010099 +198 0.010099 +198.300003 0.010099 +198.830769 0.262573 +199.3 0.565542 +199.989742 0.39386 +200.432139 0.282771 +201.107647 3.43365 +202.139999 0.050495 +203.125735 1.37346 +205.247366 0.19188 +207.066671 0.060594 +207.5 0.040396 +211 0.010099 +211.199997 0.010099 +211.399994 0.020198 +211.600006 0.010099 +212 0.010099 +212.300003 0.040396 +213.076 0.252474 +214.207144 0.282771 +215.173459 4.261765 +216.300003 0.020198 +217.038891 0.363563 +218.300003 0.020198 +219.075003 0.161584 +219.416662 0.060594 +220.300003 0.010099 +220.699997 0.020198 +221.100006 0.010099 +221.5 0.010099 +222.699997 0.010099 +224.75 0.020198 +225.5 0.010099 +225.849998 0.020198 +226.199997 0.010099 +227 0.030297 +227.199997 0.070693 +227.987501 0.080792 +228.5 0.030297 +229.144002 0.504948 +229.849998 0.020198 +230.100006 0.010099 +230.989999 0.10099 +231.349998 0.121188 +232.399994 0.020198 +233.244444 0.181781 +235 0.010099 +235.300003 0.020198 +235.600006 0.010099 +238.399994 0.010099 +239.199997 0.010099 +239.399994 0.010099 +240.100006 0.010099 +240.899994 0.070693 +241.200001 0.111089 +241.525002 0.040396 +242.300003 0.020198 +243.272882 0.595839 +244.199997 0.010099 +244.399994 0.010099 +245.399994 0.171682 +245.75 0.020198 +247.022224 0.090891 +247.399996 0.090891 +248.199997 0.010099 +250.300003 0.010099 +251.399994 0.010099 +254.5 0.010099 +255.274998 0.080792 +255.600006 0.020198 +256 0.020198 +256.25 0.060594 +256.5 0.010099 +257.378723 0.474652 +257.899994 0.010099 +258.600006 0.010099 +259.245095 1.030095 +260.959998 0.050495 +261.299988 0.030297 +261.5 0.040396 +261.799988 0.010099 +264.600006 0.010099 +268.100006 0.010099 +268.799988 0.020198 +270.200002 0.030297 +270.700012 0.010099 +271.399994 0.030297 +273.175011 0.121188 +273.5 0.161584 +273.700012 0.050495 +274.299988 0.010099 +275.299988 0.010099 +276.200012 0.010099 +278 0.010099 +280.899994 0.030297 +281.600006 0.010099 +282.200012 0.010099 +282.899994 0.030297 +283.200012 0.010099 +283.399994 0.010099 +283.849991 0.020198 +284.299988 0.020198 +285 0.030297 +285.600006 0.020198 +285.899994 0.010099 +286.299988 0.010099 +287 0.070693 +287.399997 0.181781 +288.100006 0.010099 +291.150009 0.020198 +292.299988 0.010099 +293.899994 0.010099 +294.200012 0.010099 +297.100006 0.020198 +298.799988 0.020198 +299.200012 0.10099 +299.75 0.020198 +301.100006 0.020198 +301.399994 0.010099 +301.75 0.020198 +309.600006 0.010099 +310.700012 0.010099 +311.100006 0.010099 +311.600006 0.010099 +312.899994 0.020198 +313.160004 0.10099 +313.575005 0.040396 +313.899994 0.010099 +315 0.020198 +324.700012 0.010099 +325 0.010099 +325.75 0.020198 +326.399994 0.010099 +326.799988 0.010099 +327.200012 0.010099 +327.399994 0.020198 +327.600006 0.010099 +338.799988 0.010099 +339.050003 0.020198 +339.299988 0.010099 +340.799988 0.010099 +341.600006 0.020198 +351.449997 0.020198 +353.899994 0.010099 +354.100006 0.020198 +354.399994 0.010099 +354.600006 0.030297 +366.899994 0.010099 +367.100006 0.010099 +367.5 0.010099 +368.299988 0.010099 +369.371421 0.282771 +370.100006 0.020198 +370.5 0.010099 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.200000 +# NumPeaks = 302 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +37.900002 0.054526 +38.799999 0.054526 +39.099998 0.109051 +39.400002 0.054526 +40.200001 0.272628 +41.131034 6.324973 +41.900002 0.163577 +43.029032 3.380589 +44.099998 0.054526 +44.700001 0.054526 +45.200001 0.218103 +50.099998 0.054526 +50.299999 0.054526 +50.799999 0.054526 +51.124999 0.218103 +52 0.109051 +52.200001 0.109051 +52.5 0.163577 +53.2 3.162486 +55.104247 28.244275 +56.074999 0.218103 +56.433334 0.327154 +56.900002 0.599782 +57.241667 1.308615 +58.700001 0.054526 +59 0.109051 +59.400002 0.054526 +62 0.054526 +62.5 0.054526 +63 0.109051 +63.200001 0.054526 +63.5 0.054526 +63.799999 0.054526 +64 0.109051 +65.232727 2.998909 +66.188459 1.417666 +67.106048 52.290076 +69.067407 14.721919 +70 0.272628 +71.229999 0.545256 +72.800003 0.054526 +74.25 0.109051 +74.5 0.054526 +74.900002 0.054526 +75.099998 0.054526 +75.400002 0.109051 +75.884617 0.708833 +77.042798 39.749182 +79.057489 87.731734 +81.123553 82.878953 +83.089131 7.524537 +83.875002 0.218103 +84.699997 0.054526 +85 0.054526 +85.5 0.054526 +86.900002 0.054526 +88.599998 0.327154 +89.099998 0.218103 +89.813334 1.635769 +91.066849 100 +93.108127 55.016358 +95.128621 31.624864 +95.942858 0.763359 +97.0825 8.7241 +98.099998 0.054526 +98.699997 0.054526 +99.149998 0.218103 +99.400002 0.163577 +101.099998 0.054526 +101.599998 0.109051 +102 0.218103 +103.126415 5.779716 +105.063357 60.414395 +105.978948 1.035987 +107.086702 20.501636 +108.033333 0.981461 +109.107086 13.849509 +109.975 0.218103 +110.300003 0.054526 +110.5 0.109051 +111.224998 0.436205 +111.699997 0.109051 +112.800003 0.054526 +113.300003 0.054526 +113.599998 0.109051 +113.800003 0.054526 +115.141379 6.324973 +115.699997 0.654308 +116.018604 2.344602 +116.300003 1.199564 +117.088421 10.359869 +119.075226 18.047983 +119.966667 0.654308 +121.088636 4.798255 +123.029946 10.196292 +124.800003 0.218103 +125 0.109051 +126 0.109051 +126.5 0.272628 +129.102501 15.267176 +130.159523 6.870229 +131.153912 12.540894 +132.100006 0.327154 +132.300003 0.327154 +132.600006 0.327154 +133.209376 3.48964 +133.800003 0.163577 +134.300003 0.109051 +134.5 0.109051 +135.054998 1.090513 +136.5 0.054526 +136.825001 0.218103 +137.199997 0.109051 +137.5 0.054526 +138.740002 0.272628 +139.399994 0.163577 +140.050003 0.218103 +141.120833 2.61723 +142.064367 4.74373 +143.037929 6.324973 +144.133782 4.034896 +145.152713 7.033806 +145.825001 0.218103 +146.199997 0.327154 +147.100006 0.817884 +147.399994 1.035987 +147.800003 0.109051 +148.200005 0.218103 +148.5 0.054526 +148.699997 0.218103 +149 0.218103 +149.371427 0.381679 +149.699997 0.054526 +150.100006 0.054526 +150.399994 0.054526 +150.600006 0.109051 +151.300003 0.218103 +151.800003 0.381679 +152.5 0.708833 +153 0.599782 +153.199997 0.327154 +153.800003 0.109051 +154 0.272628 +154.709998 0.545256 +155.154547 2.399128 +156.02258 1.690294 +157.232499 2.181025 +157.966668 0.981461 +158.913631 1.199564 +160.349998 0.218103 +160.650002 0.109051 +161.100006 0.381679 +161.75 0.109051 +162 0.163577 +162.899994 0.654308 +163.100006 0.272628 +163.550003 0.109051 +164.100006 0.054526 +164.399994 0.054526 +165.183332 0.327154 +165.600006 0.109051 +165.849998 0.218103 +166.100006 0.109051 +166.300003 0.109051 +166.600006 0.109051 +167.300003 0.218103 +167.800003 0.109051 +168.199997 0.218103 +169.147619 1.145038 +169.674999 0.218103 +169.949997 0.654308 +171.105264 2.071974 +171.800003 0.054526 +172.150002 0.218103 +172.733332 0.327154 +173.199997 0.381679 +173.399994 0.381679 +173.699997 0.054526 +174.150002 0.109051 +175 0.163577 +175.199997 0.163577 +175.759998 0.272628 +176.100006 0.218103 +176.650002 0.109051 +177.199997 0.163577 +177.399994 0.109051 +178.200002 0.327154 +178.899994 0.054526 +179.199997 0.218103 +179.699997 0.054526 +179.899994 0.109051 +180.800003 0.109051 +181.050003 0.109051 +181.399994 0.109051 +182 0.109051 +182.5 0.109051 +182.874996 0.218103 +183.166672 0.327154 +184.050003 0.109051 +184.300003 0.109051 +184.5 0.109051 +184.800003 0.218103 +185.162502 0.87241 +186 0.109051 +186.300003 0.054526 +186.766668 0.327154 +187.100003 0.817884 +187.499995 0.327154 +188.092856 1.526718 +189.225455 2.998909 +190.100006 0.109051 +190.300003 0.218103 +191 0.109051 +191.25 0.109051 +191.800003 0.054526 +192.399994 0.109051 +192.800003 0.054526 +195.199997 0.054526 +196.199997 0.054526 +196.600006 0.054526 +197.100001 0.163577 +197.449997 0.218103 +197.899994 0.054526 +198.100006 0.109051 +198.399994 0.109051 +199.114284 0.763359 +200.118754 0.87241 +200.483332 0.327154 +201.076195 1.145038 +202.07588 10.8506 +202.724998 0.218103 +203.128573 0.381679 +204.300003 0.054526 +209 0.054526 +209.349998 0.109051 +211.100006 0.163577 +211.300003 0.218103 +212.299998 0.163577 +213.207407 1.472192 +214.041669 0.654308 +215.103509 12.431843 +216.699997 0.054526 +217 0.327154 +217.199997 0.272628 +218.100006 0.054526 +218.300003 0.054526 +219.100006 0.109051 +223.399994 0.109051 +223.800003 0.109051 +224.199997 0.109051 +224.5 0.054526 +224.899994 0.436205 +225.199997 0.327154 +225.899994 0.926936 +226.227273 2.399128 +227.300003 0.272628 +228.092863 0.763359 +229.133333 0.981461 +229.800003 0.054526 +230 0.163577 +230.360001 0.272628 +230.699997 0.054526 +231.100006 0.109051 +237.800003 0.109051 +238.300003 0.054526 +239.240909 1.199564 +239.899994 0.054526 +240.100006 0.109051 +240.300003 0.054526 +240.5 0.054526 +240.699997 0.054526 +241 0.054526 +241.199997 0.218103 +241.399994 0.109051 +241.650002 0.109051 +242.100006 0.054526 +242.300003 0.218103 +242.5 0.163577 +242.874996 0.218103 +243.436365 0.599782 +244 0.054526 +244.199997 0.163577 +244.800003 0.054526 +245.399994 0.109051 +247.300003 0.109051 +252.5 0.054526 +253.199997 0.054526 +253.399994 0.054526 +255.100001 0.163577 +255.449997 0.218103 +255.800003 0.054526 +256.150009 0.109051 +257.099996 0.327154 +257.700012 0.163577 +258 0.054526 +258.600006 0.054526 +270.700012 0.054526 +271 0.054526 +271.25 0.109051 +271.600006 0.054526 +272.200012 0.054526 +272.600006 0.054526 + +# SampleName = Stigmasterol +# InChI = InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = HCXVJBMSMIARIN-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.500000 +# NumPeaks = 345 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +39.049999 0.08414 +39.299999 0.08414 +40.5 0.08414 +41 0.294489 +41.358334 0.504838 +41.700001 0.04207 +42 0.08414 +42.299999 0.252419 +43.106667 5.04838 +51.200001 0.04207 +52.400002 0.04207 +52.700001 0.04207 +53.25 0.168279 +53.700001 0.08414 +55.081228 11.653345 +57.15625 22.212873 +57.950001 0.168279 +58.299999 0.04207 +64 0.04207 +64.5 0.04207 +64.800003 0.04207 +65.099998 0.08414 +65.300003 0.04207 +65.599998 0.08414 +65.933334 0.252419 +67.150857 14.724443 +69.095545 67.984855 +71.144216 22.549432 +75.300003 0.04207 +76.199997 0.08414 +76.5 0.12621 +77.227271 0.462768 +79.030825 11.737484 +81.129362 85.107278 +83.112679 99.87379 +85.114728 10.854018 +85.900002 0.08414 +86.199997 0.04207 +87.300003 0.04207 +89 0.04207 +89.300003 0.04207 +89.950001 0.336559 +91.068136 12.410602 +93.105531 38.031132 +95.069205 100 +97.138532 27.513673 +98.350002 0.168279 +98.944445 0.378629 +99.199997 0.462768 +99.699997 0.04207 +102 0.04207 +102.199997 0.04207 +103.400002 0.252419 +104.099998 0.883467 +105.041417 35.044173 +107.058855 47.034077 +109.120437 79.049222 +111.086138 8.498107 +112.300003 0.04207 +112.900002 0.04207 +113.300003 0.04207 +114.5 0.08414 +115 0.210349 +115.199997 0.12621 +117.084482 4.880101 +119.090313 29.533025 +119.735713 0.588978 +121.131068 43.331931 +122.0125 0.336559 +123.102162 23.348759 +123.800003 0.08414 +124.375002 0.168279 +124.800003 0.462768 +125.220409 2.061422 +125.800003 0.04207 +127.300003 0.12621 +127.916668 0.252419 +128.199997 0.168279 +129.245454 0.925536 +130.214817 1.135886 +131.131989 13.546487 +133.142206 37.778713 +135.13234 57.888094 +137.179592 12.368532 +137.800003 0.04207 +138 0.04207 +138.5 0.04207 +138.899994 0.210349 +139.314283 0.588978 +139.600006 0.08414 +140.699997 0.12621 +140.899994 0.04207 +141.25 0.168279 +141.699997 0.08414 +142.050003 0.336559 +143.065115 3.618006 +145.10387 39.124947 +147.150197 85.654186 +149.148632 39.966344 +149.899994 0.08414 +151.172973 3.113168 +152.600006 0.04207 +153.100006 0.04207 +153.699997 0.04207 +155.33 0.420698 +157.14091 5.553218 +159.12592 72.065629 +161.145196 77.071939 +163.194312 17.753471 +164.349998 0.08414 +165.050003 0.757257 +165.355554 1.135886 +165.699997 0.04207 +167.199997 0.04207 +167.899994 0.08414 +168.300003 0.08414 +168.600006 0.04207 +168.874996 0.168279 +169.100006 0.12621 +169.374996 0.168279 +169.699997 0.08414 +170.139999 0.210349 +171.06646 6.773244 +171.800003 0.08414 +173.196489 55.111485 +174.100006 0.462768 +175.177384 30.87926 +175.899994 0.12621 +176.100006 0.08414 +176.300003 0.12621 +177.225 7.404291 +178.100006 0.04207 +179.300003 0.588978 +181 0.04207 +181.199997 0.04207 +182.100006 0.04207 +182.699997 0.04207 +183.219998 0.420698 +185.217427 10.13883 +186.155173 1.220025 +187.166272 39.040808 +188.100006 0.08414 +189.223729 24.821203 +189.899994 0.12621 +191.122974 3.113168 +192.5 0.04207 +192.699997 0.12621 +192.909995 0.420698 +193.299998 0.841397 +194.899994 0.04207 +195.100006 0.04207 +195.600006 0.04207 +195.899999 0.12621 +196.800003 0.252419 +197 0.294489 +197.263633 0.462768 +199.207946 25.410181 +201.174896 50.610013 +202.100006 0.12621 +202.300003 0.168279 +203.234879 19.057636 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0.168279 +243.318604 5.427009 +244.5 0.04207 +245.28919 3.113168 +246.199997 0.04207 +246.600006 0.04207 +247.355554 1.893143 +248.800003 0.04207 +249.399994 0.04207 +249.699997 0.04207 +251.199997 0.04207 +251.399994 0.04207 +251.800003 0.04207 +252.650002 0.08414 +253.372726 1.851073 +255.331332 32.225494 +256.279999 0.420698 +257.326087 5.805637 +259.408826 2.860749 +260.200012 0.04207 +261.283335 1.009676 +262.299988 0.04207 +262.899994 0.04207 +265 0.08414 +265.700012 0.04207 +266.700012 0.08414 +267.25 0.588978 +268.279999 0.420698 +269.336491 11.989903 +270 0.04207 +270.200012 0.04207 +270.600006 0.08414 +271.395738 1.977282 +272.100006 0.04207 +272.399994 0.08414 +273.322034 2.48212 +275.100006 0.08414 +275.299988 0.04207 +275.550003 0.08414 +276.949997 0.08414 +278.600006 0.04207 +279.399994 0.04207 +279.600006 0.04207 +280.899994 0.04207 +281.299988 0.252419 +283.305645 10.433319 +284.200012 0.04207 +285.362281 9.591923 +286.600006 0.12621 +287.395994 2.103492 +288.100006 0.08414 +289.200012 0.04207 +289.399994 0.04207 +291 0.04207 +291.399994 0.08414 +293.200012 0.04207 +294.299988 0.04207 +294.75 0.08414 +295.200012 0.210349 +295.5 0.336559 +295.799988 0.08414 +297.32284 23.390829 +298.299998 0.252419 +299.33835 3.071098 +300.399994 0.08414 +301.050003 0.420698 +301.299988 0.336559 +301.799988 0.08414 +302.399994 0.04207 +303.399994 0.04207 +307 0.08414 +307.899994 0.04207 +308.399994 0.04207 +309.200012 0.168279 +309.5 0.168279 +309.799998 0.12621 +310.100006 0.08414 +310.399994 0.12621 +311.388133 9.928481 +312.200012 0.04207 +312.399994 0.04207 +312.700012 0.12621 +313.347614 3.533866 +314.899994 0.04207 +315.100006 0.04207 +315.399994 0.04207 +315.600006 0.04207 +322.399994 0.04207 +322.700012 0.08414 +323.5 0.12621 +323.700012 0.04207 +324.200012 0.08414 +324.799988 0.08414 +325.393744 0.673117 +326.100006 0.04207 +326.299988 0.08414 +326.600006 0.04207 +327.399994 0.378629 +327.899994 0.08414 +328.5 0.04207 +329 0.04207 +335.100006 0.04207 +337.299988 0.08414 +337.700012 0.08414 +338 0.04207 +338.200012 0.04207 +338.399994 0.04207 +339.487098 2.60833 +340.399994 0.12621 +341 0.12621 +341.200012 0.04207 +351.299988 0.04207 +352.200012 0.08414 +352.5 0.12621 +353 0.336559 +353.443997 1.051746 +363.600006 0.04207 +364.5 0.08414 +366.150009 0.08414 +366.399994 0.04207 +367.274994 0.168279 +367.625008 0.336559 +377.399994 0.04207 +380 0.04207 +380.233337 0.252419 +380.600006 0.08414 +381 0.04207 +393.100006 0.04207 +393.399994 0.12621 +394.100006 0.04207 +394.299988 0.210349 +395.463175 54.606647 +397.5 0.04207 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 204 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +40.900002 0.029722 +41.25 0.059444 +42.799999 0.044583 +43.275 0.118888 +51 0.029722 +51.25 0.029722 +52.25 0.029722 +52.799999 0.029722 +53.099998 0.029722 +53.5 0.029722 +53.900002 0.014861 +55.061165 1.530688 +56.400002 0.014861 +57 0.133749 +57.253846 0.193194 +58 0.014861 +58.400002 0.014861 +58.700001 0.014861 +62.799999 0.014861 +63.700001 0.014861 +64 0.014861 +64.400002 0.014861 +65 0.059444 +65.28 0.14861 +66.199997 0.193194 +67.096021 8.21816 +69.059375 2.853321 +70 0.014861 +70.599998 0.044583 +70.966667 0.089166 +71.400002 0.044583 +77.014285 0.832219 +77.800003 0.104027 +79.028448 10.34329 +81.100387 38.415812 +83.114785 5.52831 +84.099998 0.029722 +84.400002 0.014861 +85 0.044583 +85.450001 0.029722 +87.199997 0.014861 +88.5 0.014861 +88.800003 0.029722 +89.049999 0.059444 +89.699997 0.14861 +91.046734 17.744093 +93.086453 20.404221 +95.093489 27.388914 +97.133898 0.876802 +98 0.014861 +101.199997 0.044583 +102.099998 0.029722 +102.400002 0.044583 +105.02904 27.225442 +107.060584 20.359637 +109.1 10.744539 +110.099998 0.029722 +110.800003 0.118888 +111.283335 0.089166 +111.599998 0.014861 +114.400002 0.029722 +114.900002 0.104027 +115.099998 0.104027 +115.300003 0.104027 +117.0942 7.430525 +119.10047 12.646753 +119.810003 0.14861 +121.122665 11.933422 +121.800003 0.014861 +122.25 0.178333 +123.05 3.626096 +124.699997 0.014861 +124.900002 0.044583 +125.099998 0.014861 +125.300003 0.029722 +126.300003 0.014861 +126.5 0.014861 +126.766668 0.089166 +127.199997 0.029722 +129.064546 3.269431 +131.122737 14.771883 +133.109026 10.373012 +135.11871 7.148165 +135.899994 0.044583 +136.300003 0.029722 +137.102775 0.534998 +139.050003 0.029722 +139.300003 0.014861 +140.800003 0.074305 +141.077777 0.133749 +141.399994 0.074305 +141.699997 0.118888 +143.086765 8.084411 +145.09568 44.716897 +147.154301 32.486254 +147.8375 0.118888 +148.300003 0.118888 +149.153259 5.24595 +149.899994 0.029722 +150.199997 0.014861 +151.154551 0.326943 +151.899994 0.044583 +152.825001 0.059444 +153.300003 0.044583 +153.600006 0.014861 +154.199999 0.104027 +155.172973 0.549859 +155.800003 0.089166 +157.146412 9.733987 +159.149763 37.53901 +161.125199 42.933571 +163.175 2.258879 +164.199997 0.014861 +164.899994 0.029722 +165.199997 0.014861 +165.399994 0.014861 +165.899994 0.029722 +167.075001 0.118888 +168 0.029722 +168.199997 0.059444 +169.06875 0.475554 +170.052173 0.683608 +171.106383 8.381632 +173.187267 34.314163 +174.199997 0.089166 +175.185791 5.647199 +177.252173 0.683608 +178.699997 0.029722 +179.100006 0.029722 +179.300003 0.014861 +179.5 0.014861 +179.800003 0.029722 +180.300003 0.029722 +181.020004 0.14861 +181.799998 0.044583 +182.125004 0.059444 +182.399994 0.044583 +183.259998 0.594442 +185.159701 15.931045 +187.178413 9.362461 +188.125004 0.118888 +189.217062 6.271363 +190.899994 0.014861 +191.199997 0.029722 +192.600006 0.014861 +192.899994 0.014861 +193.199997 0.014861 +193.5 0.029722 +193.899999 0.044583 +194.399994 0.044583 +194.977778 0.267499 +195.5 0.074305 +195.800003 0.059444 +196 0.044583 +196.25 0.118888 +197.065383 0.772775 +199.19 42.799822 +201.157678 8.322188 +204.699997 0.029722 +207.150002 0.059444 +207.399994 0.014861 +208.100006 0.014861 +208.300003 0.029722 +208.600006 0.014861 +209.220001 0.14861 +210.100006 0.029722 +211.107407 0.802497 +211.883329 0.178333 +213.221053 8.753158 +214.249996 0.237777 +219.300003 0.014861 +219.899994 0.014861 +221.300003 0.014861 +221.75 0.029722 +222.100006 0.044583 +222.399994 0.029722 +222.9 0.341804 +223.20714 0.208055 +225.399994 0.252638 +226.125002 1.010551 +227.264769 4.175955 +228.600006 0.014861 +231.100006 0.014861 +233.800003 0.014861 +235.899994 0.014861 +236.199997 0.014861 +236.600006 0.014861 +237.257143 0.208055 +238.300003 0.014861 +239 0.029722 +239.800003 0.14861 +240.272816 1.530688 +247.100006 0.014861 +247.5 0.014861 +249.699997 0.029722 +252.300003 0.014861 +252.5 0.014861 +252.827275 0.163472 +253.452633 0.56472 +255.322054 100 +256.225006 0.118888 +256.600006 0.014861 +257.100006 0.044583 +266.600006 0.014861 + +# SampleName = Cholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-JKUMBUQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.451000 +# NumPeaks = 306 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.900002 0.036941 +39.599998 0.018471 +40.981818 0.203177 +41.700001 0.018471 +42.25 0.073883 +43.299999 0.29553 +43.799999 0.018471 +44.299999 0.018471 +51.900002 0.018471 +52.599998 0.018471 +52.9 0.055412 +53.400002 0.036941 +55.061755 5.892132 +57.08627 8.071666 +58.200001 0.018471 +59.200001 0.018471 +61.799999 0.018471 +63.200001 0.018471 +64.300003 0.018471 +65.025 0.147765 +65.800003 0.129294 +67.071366 17.029922 +69.068585 25.988179 +70.099998 0.147765 +71.098913 6.797192 +71.800003 0.055412 +72.099998 0.018471 +72.599998 0.055412 +73.025 0.073883 +73.400002 0.018471 +76 0.018471 +76.5 0.055412 +77.008 0.461766 +77.525 0.073883 +77.900002 0.092353 +79.016666 5.54119 +81.084325 70.46546 +83.09519 25.341707 +84.099998 0.073883 +84.300003 0.166236 +85.125806 2.290358 +85.900002 0.018471 +86.300003 0.055412 +87.199997 0.018471 +87.5 0.018471 +88.800003 0.036941 +90 0.036941 +91.093163 2.161064 +91.764706 0.314001 +93.072374 22.330994 +95.038308 100 +97.107243 15.810861 +98.599998 0.018471 +99.099998 0.203177 +99.400002 0.036941 +99.699997 0.018471 +100.199997 0.018471 +100.800003 0.018471 +101.199999 0.110824 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0.018471 +200.699997 0.018471 +201.100006 0.055412 +201.300003 0.055412 +201.5 0.018471 +201.899994 0.018471 +202.199997 0.055412 +203.21243 3.269302 +204.199997 0.036941 +205.111365 1.625416 +206.300003 0.018471 +207.195349 0.794237 +207.5 0.240118 +212 0.018471 +212.899994 0.018471 +213.100006 0.018471 +213.550003 0.073883 +214.5 0.018471 +214.874996 0.073883 +215.125004 0.147765 +215.449997 0.147765 +216.100006 0.166236 +216.33 0.184706 +217.167998 0.923532 +219.147619 0.775767 +219.427268 0.406354 +220.300003 0.018471 +220.800003 0.110824 +221.342104 0.350942 +227.050003 0.036941 +227.5 0.018471 +228.899994 0.018471 +229.299998 0.055412 +229.899994 0.036941 +230.25 0.073883 +230.916662 0.332471 +231.294447 0.332471 +231.600006 0.129294 +232.100006 0.036941 +233.210417 0.88659 +234.100006 0.018471 +234.849998 0.036941 +235.375 0.147765 +237.300003 0.018471 +239.399994 0.018471 +240.699997 0.036941 +241.5 0.018471 +242.600006 0.018471 +242.800003 0.018471 +243.050003 0.036941 +243.550003 0.036941 +243.949997 0.036941 +244.5 0.018471 +244.966665 0.221648 +245.3125 0.29553 +246.150002 0.036941 +246.399994 0.018471 +247.267567 1.366827 +249.050003 0.073883 +249.399994 0.036941 +249.75 0.036941 +251.199997 0.018471 +254.699997 0.018471 +255.899994 0.018471 +257.399994 0.018471 +257.799988 0.036941 +258.100006 0.073883 +258.550003 0.073883 +258.899994 0.184706 +259.322857 0.646472 +260.349991 0.036941 +260.600006 0.036941 +261.297297 1.366827 +262.5 0.036941 +263.300003 0.073883 +263.600006 0.036941 +264.899994 0.018471 +265.100006 0.018471 +265.299988 0.018471 +266.700012 0.018471 +267.100006 0.018471 +267.299988 0.018471 +267.600006 0.018471 +268.799988 0.018471 +269 0.018471 +269.399994 0.018471 +271.200012 0.036941 +272.25 0.036941 +273.128579 0.258589 +273.5 0.203177 +273.899994 0.018471 +274.600006 0.036941 +275.319997 0.554119 +276.5 0.018471 +277.399994 0.018471 +281.5 0.018471 +283.100006 0.018471 +283.600006 0.018471 +283.899994 0.018471 +284.799988 0.018471 +285 0.018471 +285.200012 0.036941 +285.399994 0.036941 +286.200012 0.018471 +287.083338 0.221648 +287.399994 0.147765 +288.799988 0.018471 +289 0.092353 +289.200012 0.129294 +292.899994 0.018471 +293.100006 0.018471 +293.600006 0.018471 +294.299988 0.018471 +295.200012 0.018471 +297 0.018471 +299.700012 0.018471 +300.100006 0.036941 +300.799988 0.018471 +301 0.055412 +301.333323 0.166236 +303.100006 0.055412 +303.299988 0.036941 +303.600006 0.036941 +303.799988 0.018471 +311.399994 0.018471 +312.200012 0.018471 +312.899994 0.018471 +314 0.018471 +314.550003 0.036941 +315.600006 0.184706 +316.100006 0.036941 +327.399994 0.018471 +328.299998 0.055412 +328.600006 0.018471 +329.100006 0.055412 +329.5 0.018471 +329.700012 0.036941 +341.799988 0.018471 +342.100006 0.018471 +352.899994 0.018471 +353.100006 0.055412 +353.5 0.018471 +356.100006 0.018471 +356.299988 0.018471 +356.600006 0.036941 +370.25 0.036941 +371.515127 2.198005 + +# SampleName = beta-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1 +# InChIKey = VOXZDWNPVJITMN-LESVLKBLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.000000 +# NumPeaks = 213 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +37.900002 0.003077 +40.799999 0.030766 +41.175 0.073839 +41.65 0.006153 +42.200001 0.00923 +43.131192 0.335354 +43.799999 0.003077 +45 0.003077 +50.700001 0.003077 +51 0.003077 +51.400002 0.003077 +52.5 0.012307 +53.299999 0.021536 +55.078871 1.907516 +56.200001 0.003077 +56.400002 0.00923 +57.092593 0.083069 +58.300001 0.00923 +58.65 0.01846 +59.099998 0.01846 +59.299999 0.00923 +59.5 0.003077 +63.200001 0.006153 +63.5 0.003077 +64.171427 0.021536 +64.930304 0.101529 +65.295651 0.141525 +67.110406 15.552411 +69.087855 3.141249 +70.199997 0.003077 +70.5 0.00923 +71.350002 0.012307 +74 0.003077 +74.900002 0.003077 +75.199997 0.003077 +75.599998 0.012307 +75.800003 0.00923 +77.056594 0.559948 +79.042105 1.870597 +81.107911 8.866874 +83.06 0.230748 +83.900002 0.003077 +84.800003 0.003077 +85 0.006153 +86 0.003077 +87 0.003077 +87.699997 0.003077 +88.25 0.006153 +88.599998 0.012307 +89.579999 0.061533 +91.045288 5.027228 +93.1 2.532074 +95.077094 15.097068 +96.124998 0.012307 +97.280002 0.030766 +99.699997 0.003077 +99.950001 0.006153 +100.699997 0.003077 +100.900002 0.003077 +101.199997 0.003077 +101.5 0.00923 +101.800003 0.006153 +103.121177 0.784543 +105.060756 9.61142 +107.03607 6.184045 +109.105578 9.266837 +110.199997 0.006153 +110.5 0.003077 +111.099998 0.02769 +111.5 0.003077 +111.900002 0.003077 +112.300003 0.003077 +113.049999 0.006153 +113.5 0.015383 +113.900002 0.02769 +115.064358 3.02126 +116.154356 1.624465 +117.093507 1.421407 +118 0.021536 +119.093269 0.639941 +121.075261 1.765991 +122.199997 0.003077 +123.039759 0.255361 +124 0.003077 +124.800003 0.003077 +125 0.003077 +125.300003 0.003077 +127.048627 1.569086 +129.082609 2.052118 +131.127812 17.810664 +133.102257 47.183337 +135.134043 0.578408 +136.399994 0.003077 +136.600006 0.003077 +137.450001 0.012307 +137.800003 0.003077 +141.122693 16.241578 +144.074972 22.077962 +145.050358 12.048119 +147.116615 2.999723 +148.199997 0.003077 +149.077776 0.05538 +150.300003 0.003077 +150.700005 0.012307 +151.600006 0.015383 +151.887495 0.024613 +152.221427 0.043073 +153.005262 0.116912 +155.113726 0.313817 +157.140522 3.181245 +159.112036 100 +161.108145 0.679937 +162.399994 0.003077 +162.849998 0.006153 +163.5 0.006153 +163.699997 0.00923 +164.699997 0.021536 +164.899994 0.033843 +165.284001 0.076916 +165.771428 0.043073 +166.212502 0.049226 +167.254762 0.129219 +169.053499 1.230656 +170.04286 0.086146 +171.084001 0.615328 +172.089999 0.061533 +173.165918 1.507553 +174.199997 0.003077 +175 0.00923 +175.283335 0.01846 +176.275002 0.012307 +176.5 0.003077 +177.300003 0.012307 +177.5 0.003077 +178.100006 0.006153 +178.374996 0.012307 +178.989999 0.030766 +179.199997 0.021536 +179.866664 0.01846 +181.255 0.123066 +181.98333 0.03692 +183.196667 0.184598 +184.195918 0.150755 +185.156452 0.763006 +186.133336 0.01846 +186.5 0.003077 +187.084616 0.079993 +189.100006 0.003077 +190.150002 0.006153 +190.699997 0.003077 +192.399994 0.003077 +192.699997 0.003077 +193.050003 0.01846 +193.300003 0.012307 +194 0.006153 +194.300003 0.006153 +195.300003 0.05538 +196.138887 0.05538 +197.142857 0.150755 +198.142105 0.058456 +198.399994 0.024613 +199.159028 0.886072 +199.899994 0.012307 +200.399994 0.006153 +201.100006 0.003077 +201.399994 0.003077 +201.600006 0.003077 +206.800003 0.006153 +207.100006 0.003077 +207.600001 0.00923 +208.300003 0.006153 +208.816668 0.01846 +209.5 0.003077 +209.899994 0.00923 +210.299997 0.021536 +210.600006 0.015383 +211.06129 0.095376 +212.012501 0.049226 +212.320001 0.030766 +213.179659 0.181522 +214.25 0.01846 +219.399994 0.003077 +221.399994 0.003077 +222.050003 0.006153 +222.449997 0.006153 +222.876923 0.079993 +223.199997 0.033843 +224 0.003077 +224.25 0.006153 +224.600006 0.006153 +224.800003 0.006153 +225.137503 0.024613 +226.150003 0.073839 +227.235713 0.043073 +232.699997 0.003077 +236.800003 0.003077 +237 0.006153 +237.25 0.012307 +237.600006 0.003077 +237.899994 0.003077 +238.300003 0.003077 +238.699997 0.003077 +239.037502 0.024613 +240.322222 0.02769 +251.199997 0.003077 +252.5 0.003077 +253.300003 0.00923 +253.5 0.003077 +253.800003 0.003077 +254.100006 0.00923 +254.600006 0.01846 +255.234427 0.37535 +279.299988 0.003077 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.300000 +# NumPeaks = 202 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +55.299999 0.001192 +56.599998 0.001192 +63 0.001192 +69.199997 0.002384 +69.599998 0.001192 +77 0.001192 +78.900002 0.001192 +79.199997 0.001192 +80.875002 0.019071 +81.099998 0.021455 +81.950001 0.002384 +82.9 0.00596 +83.300003 0.003576 +84.928573 0.008343 +86.800003 0.001192 +89.099998 0.001192 +91.099998 0.003576 +92.900002 0.004768 +93.099998 0.003576 +94.049999 0.004768 +94.400002 0.004768 +94.960001 0.011919 +96.099998 0.002384 +97.0925 0.047677 +98.599998 0.001192 +98.800003 0.002384 +99.300003 0.002384 +99.800003 0.001192 +105.055555 0.010727 +105.699997 0.001192 +106.5 0.003576 +106.88182 0.026222 +107.199997 0.015495 +107.800003 0.002384 +108.199997 0.001192 +109.206667 0.035758 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0.032182 +152.800003 0.002384 +153.100001 0.003576 +153.800003 0.001192 +154.944443 0.010727 +155.239999 0.011919 +156 0.003576 +157.073719 0.18594 +157.800003 0.003576 +158.199997 0.001192 +159.036585 0.195475 +160.100006 0.002384 +161.109836 0.145415 +161.899994 0.002384 +162.625004 0.004768 +163.12963 0.032182 +165.300003 0.003576 +167.800003 0.001192 +169.100006 0.007152 +169.399994 0.00596 +171.068626 0.243152 +171.899994 0.002384 +173.242666 0.089394 +174.100006 0.008343 +175.124138 0.414789 +176.95714 0.016687 +177.299998 0.017879 +177.600006 0.00596 +179.199997 0.001192 +179.399994 0.002384 +180.849998 0.002384 +182 0.001192 +182.349998 0.002384 +183.174578 0.070323 +185.129509 0.145415 +186.300003 0.001192 +187.13158 0.045293 +188.199997 0.002384 +189.13515 0.393335 +190.899994 0.009535 +191.233332 0.014303 +191.699997 0.001192 +192.800003 0.001192 +195.5 0.002384 +195.800003 0.001192 +196.025002 0.004768 +197.203113 0.612649 +198.300003 0.004768 +199.061906 0.050061 +201.192855 0.033374 +201.399994 0.017879 +202 0.002384 +202.5 0.003576 +203.399994 0.021455 +205.046668 0.017879 +208.899999 0.003576 +209.349998 0.002384 +209.600006 0.001192 +209.899994 0.001192 +210.150002 0.002384 +211.136667 0.286062 +213.209023 3.540013 +214.100006 0.003576 +214.399994 0.004768 +215.133334 0.114425 +215.800003 0.001192 +216.150002 0.004768 +216.399994 0.001192 +217.233332 0.014303 +220.600006 0.001192 +223.150002 0.004768 +223.699997 0.001192 +224.083338 0.007152 +225.162961 0.128728 +226.100006 0.002384 +227.241734 0.151374 +228.349998 0.004768 +229.256819 0.052445 +234.899994 0.002384 +235.100006 0.001192 +235.399994 0.002384 +236 0.002384 +237.5 0.001192 +238.356248 0.038142 +239.25 0.007152 +239.5 0.002384 +240.600006 0.001192 +241 0.002384 +241.199997 0.001192 +241.399994 0.001192 +242 0.004768 +243.337838 0.088202 +250.600006 0.001192 +251.066666 0.007152 +251.437496 0.009535 +253.279839 7.130087 +254.449997 0.002384 +255 0.002384 +255.300003 0.003576 +256.282978 0.05602 +257.399994 0.002384 +260.200012 0.001192 +264.899994 0.001192 +265.5 0.002384 +265.75 0.002384 +266.5 0.001192 +266.75 0.002384 +267.100006 0.002384 +267.399994 0.001192 +267.799988 0.001192 +268.100006 0.002384 +268.5 0.001192 +268.762497 0.009535 +271.279949 100 +272.949997 0.002384 +289.299988 0.001192 +289.600006 0.001192 + +# SampleName = 5-beta-Androstan-17-beta-ol-3-one +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = NVKAWKQGWWIWPM-NOLKSFPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.100000 +# NumPeaks = 250 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.700001 0.019984 +41.049999 0.079936 +41.299999 0.019984 +42.200001 0.019984 +42.65 0.039968 +42.966667 0.119904 +43.299999 0.09992 +43.900002 0.019984 +45.400002 0.019984 +52.900002 0.019984 +53.200001 0.019984 +54.099998 0.019984 +54.35 0.079936 +54.599998 0.039968 +55.163636 0.439648 +55.599998 0.019984 +55.799999 0.039968 +57.241177 0.679456 +58.700001 0.059952 +59 0.019984 +59.200001 0.019984 +64.850002 0.039968 +65.300003 0.019984 +66.099998 0.059952 +67.099438 3.557154 +68 0.09992 +68.483334 0.119904 +69.208162 0.979217 +69.900002 0.039968 +70.099998 0.039968 +70.5 0.039968 +70.900002 0.059952 +71.199997 0.079936 +71.5 0.019984 +73.099998 0.019984 +73.300003 0.019984 +74.800003 0.019984 +77 0.19984 +77.816669 0.119904 +79.028333 4.796163 +81.050433 13.868905 +83.131034 2.318145 +83.900002 0.059952 +84.199997 0.019984 +84.400002 0.079936 +84.926668 0.29976 +85.309524 0.419664 +87.300003 0.019984 +89 0.039968 +89.699997 0.079936 +91.05 5.835332 +93.098601 17.146283 +95.050509 23.581135 +96 0.119904 +96.400002 0.19984 +97.08371 4.416467 +98.5 0.079936 +98.925001 0.079936 +99.25 0.159872 +99.599998 0.019984 +100.5 0.019984 +102.400002 0.039968 +103.039999 0.09992 +103.900002 0.159872 +105.095775 14.188649 +107.046232 19.624301 +107.878573 0.279776 +109.121936 18.585132 +110 0.219824 +111.192857 1.119105 +112.5 0.019984 +112.699997 0.019984 +112.900002 0.019984 +113.099998 0.019984 +113.400002 0.019984 +113.900002 0.019984 +115 0.09992 +115.300003 0.039968 +117.087179 3.117506 +117.800003 0.19984 +118.064285 0.279776 +119.080544 9.552358 +121.134596 19.52438 +123.070098 12.230216 +123.875002 0.079936 +124.099998 0.059952 +124.800003 0.09992 +125.199998 0.29976 +127.049999 0.039968 +127.800003 0.019984 +128 0.079936 +128.399994 0.059952 +129.150982 1.019185 +130.200003 0.579536 +131.14653 9.792166 +133.143456 14.348521 +135.139301 18.864908 +136.199997 0.059952 +137.243809 2.098321 +137.800003 0.039968 +138.889475 0.379696 +139.4 0.19984 +140.799998 0.059952 +141.349998 0.039968 +143.074603 2.517986 +145.115481 25.559552 +147.142405 36.570743 +149.179629 6.47482 +150.050003 0.039968 +150.995454 0.439648 +152.399999 0.059952 +152.899994 0.039968 +153.199997 0.079936 +154 0.019984 +154.699997 0.039968 +155 0.019984 +155.300003 0.039968 +155.600006 0.019984 +155.899994 0.039968 +156.100006 0.079936 +156.462498 0.159872 +157.123225 3.097522 +159.16518 39.88809 +161.157142 26.019185 +162.100006 0.259792 +163.190575 4.876099 +163.949997 0.039968 +164.349998 0.039968 +165.077781 0.539568 +166.199997 0.019984 +166.800003 0.039968 +167.050003 0.19984 +167.399994 0.039968 +167.800003 0.019984 +168 0.019984 +168.699997 0.079936 +168.899994 0.079936 +169.100006 0.079936 +169.300003 0.059952 +169.75 0.079936 +170 0.059952 +171.10569 4.916067 +171.800003 0.139888 +172.300003 0.419664 +173.163685 22.342126 +173.899994 0.159872 +174.224998 0.159872 +175.163637 2.63789 +175.849998 0.039968 +176.199997 0.079936 +177.196397 2.218225 +178.349998 0.039968 +178.650002 0.039968 +179.183334 0.239808 +179.699997 0.019984 +179.899994 0.019984 +180.349998 0.039968 +180.800003 0.019984 +181.050003 0.119904 +181.300003 0.119904 +181.75 0.039968 +182.125004 0.079936 +182.399994 0.059952 +182.775002 0.079936 +183.399994 0.139888 +183.75 0.079936 +185.188112 13.449241 +187.196079 4.076739 +188 0.139888 +189.203054 2.617906 +190.174999 0.079936 +191.122223 1.079137 +192.300003 0.019984 +193.300003 0.019984 +195.116671 0.119904 +196.349998 0.039968 +196.600006 0.019984 +197.016669 0.239808 +198.022224 0.179856 +199.203883 16.466827 +201.184283 10.171863 +202.077779 1.438849 +203.184785 1.838529 +203.5 0.339728 +204.5 0.019984 +205.100002 0.159872 +206.800003 0.019984 +207.050003 0.039968 +208.100006 0.019984 +208.75 0.039968 +209.199997 0.019984 +209.5 0.019984 +210.849998 0.119904 +211.279999 0.19984 +211.600006 0.019984 +212.062504 0.159872 +212.300003 0.159872 +213.243454 7.174261 +215.24049 3.257394 +216.24375 0.319744 +217.169655 2.897682 +217.899994 0.039968 +218.100006 0.039968 +218.600006 0.019984 +219.100006 0.079936 +219.300003 0.019984 +222.299998 0.059952 +224.399994 0.019984 +224.899994 0.059952 +225.333333 0.239808 +226.228571 0.979217 +227.233929 3.357314 +228.199997 0.319744 +229.226531 1.958433 +230.146668 0.59952 +231.088889 0.359712 +231.399994 0.139888 +233.100006 0.019984 +236.849998 0.039968 +237.199997 0.039968 +237.5 0.019984 +238.100006 0.019984 +238.699997 0.019984 +239.028573 0.139888 +240.279167 0.959233 +241.177782 0.359712 +242.055557 0.179856 +242.5 0.039968 +243.063639 0.219824 +244.050001 0.239808 +244.399994 0.179856 +244.600006 0.139888 +245.215626 3.83693 +246.5 0.019984 +251.300003 0.019984 +252.399994 0.039968 +252.980002 0.19984 +253.5 0.19984 +255.310551 100 +256.899994 0.059952 +257.100006 0.059952 +257.399994 0.09992 +258.256755 1.478817 +262.5 0.019984 +270 0.039968 +270.200012 0.019984 +271.025002 0.079936 +271.399994 0.079936 +271.799988 0.039968 +273.302797 31.434852 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.300000 +# NumPeaks = 237 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.700001 0.039518 +39.299999 0.079036 +39.871429 0.069156 +41.093774 5.078048 +43.088535 7.755384 +44.857143 0.138313 +49.799999 0.009879 +50.400002 0.019759 +50.799999 0.059277 +51.099998 0.059277 +51.866667 0.059277 +53.070256 1.926497 +55.080031 25.232168 +57.062963 0.800237 +57.599998 0.029638 +58.15 0.019759 +58.5 0.019759 +58.700001 0.019759 +58.950001 0.079036 +59.200001 0.029638 +62.299999 0.009879 +62.599998 0.009879 +62.900002 0.019759 +63.099998 0.019759 +63.73 0.098795 +65.096892 3.813476 +67.107137 34.607785 +69.10082 7.231772 +71.047009 2.311796 +72.400002 0.009879 +73.400002 0.019759 +73.599998 0.009879 +74.025 0.039518 +74.400002 0.029638 +75.099998 0.049397 +77.066523 29.747086 +79.043393 64.295594 +81.095399 51.096621 +83.075172 2.865046 +84.300003 0.009879 +85.316669 0.059277 +85.599998 0.019759 +86.599998 0.019759 +87.300003 0.009879 +87.549999 0.019759 +87.900002 0.009879 +88.099998 0.029638 +88.725001 0.158072 +91.056511 100 +93.107356 31.15985 +95.027299 13.969571 +97.097434 12.3197 +98.5 0.009879 +99.300003 0.019759 +99.599998 0.019759 +100.099998 0.009879 +100.599998 0.019759 +100.800003 0.009879 +101 0.009879 +101.599998 0.088915 +103.077593 7.142857 +105.030567 66.192452 +107.048578 8.338273 +109.081674 2.479747 +110.033333 0.059277 +110.450001 0.039518 +110.800003 0.019759 +111.1875 0.158072 +115.086207 16.903774 +117.071283 19.472436 +119.061695 18.415333 +120.178571 0.276625 +121.082301 1.11638 +122 0.019759 +122.895456 0.217348 +124.199997 0.009879 +124.400002 0.019759 +124.599998 0.009879 +124.800003 0.009879 +125.099998 0.049397 +128.086725 34.676941 +129.080148 30.754792 +130.099486 11.539221 +131.132274 15.85655 +133.139494 5.078048 +134.211109 0.17783 +135.213332 0.592768 +135.849998 0.019759 +136.100006 0.019759 +136.300003 0.009879 +136.674999 0.039518 +137.25 0.059277 +138.100006 0.009879 +138.449997 0.039518 +141.116333 23.226635 +142.098138 19.097016 +143.098218 16.627149 +144.131905 4.613713 +145.08 11.262596 +147.090697 2.548903 +147.800003 0.039518 +148 0.049397 +148.599998 0.079036 +149 0.079036 +149.288886 0.17783 +149.600006 0.049397 +150.500001 0.118554 +151.166672 0.17783 +152.126389 2.133966 +153.096583 8.674175 +155.075963 17.180399 +157.144597 10.057301 +157.984616 0.513732 +159.102528 3.517091 +159.963634 0.217348 +160.245454 0.217348 +161.082499 0.790358 +161.899994 0.009879 +162.100006 0.029638 +162.399994 0.019759 +162.699997 0.019759 +163.528573 0.069156 +164.100006 0.088915 +164.300003 0.118554 +165.115344 3.73444 +167.091594 12.458012 +169.095817 9.918988 +171.045946 4.020944 +172.164865 0.731081 +173.143104 1.719028 +174.081818 0.434697 +174.600006 0.039518 +175.141665 0.237107 +175.699997 0.009879 +176 0.009879 +176.399994 0.009879 +177.100006 0.019759 +177.399994 0.009879 +179.300003 0.424817 +181.11738 8.071527 +182.221022 3.477574 +183.158427 4.396364 +185.133218 2.855167 +186.125004 0.118554 +187.130109 1.837582 +188 0.128433 +188.800003 0.079036 +189 0.059277 +189.300003 0.088915 +190.449997 0.019759 +191 0.039518 +191.199997 0.029638 +191.399994 0.019759 +191.775002 0.039518 +192.100006 0.039518 +192.5 0.039518 +193.359089 0.217348 +195.188618 2.43035 +196.217886 1.215175 +197.260389 3.042877 +198.133333 1.511559 +199.162653 1.639992 +200.453848 0.256866 +201.220001 0.296384 +201.5 0.049397 +202.300003 0.029638 +202.550003 0.019759 +203 0.019759 +203.199997 0.019759 +203.600001 0.029638 +204.199997 0.009879 +205.100006 0.009879 +205.399994 0.019759 +206.200005 0.039518 +206.600006 0.039518 +207.150002 0.098795 +208.046157 0.128433 +208.399994 0.118554 +208.997619 0.414938 +209.699997 0.059277 +209.899994 0.019759 +211.166233 0.760719 +212.1 0.207469 +213.127834 1.916617 +214.100002 0.158072 +214.54286 0.138313 +214.862497 0.158072 +215.122731 0.217348 +220.300003 0.019759 +220.949997 0.039518 +221.199997 0.079036 +222.100006 0.019759 +222.359998 0.098795 +223.206173 1.600474 +224 0.029638 +224.199997 0.009879 +225.133334 0.237107 +226.433329 0.118554 +227.193334 1.185536 +228.320001 0.098795 +228.600006 0.039518 +229.199997 0.019759 +235.100006 0.019759 +235.5 0.009879 +235.800003 0.009879 +236.100006 0.019759 +236.600006 0.019759 +237.311111 0.17783 +237.799999 0.108674 +238.100006 0.079036 +238.369997 0.098795 +238.625004 0.039518 +239.157146 0.138313 +240.120001 0.098795 +241.331666 1.185536 +242.300003 0.019759 +242.5 0.009879 +243 0.009879 +243.399994 0.029638 +245.199997 0.009879 +251.300003 0.009879 +251.5 0.009879 +252.100006 0.039518 +252.699997 0.019759 +253 0.039518 +253.5 0.029638 +253.899994 0.019759 +254.775002 0.039518 +255.100006 0.069156 +255.550003 0.138313 +255.899994 0.069156 +256.200012 0.049397 +256.399994 0.019759 +256.799988 0.009879 +269.399994 0.009879 +270.700012 0.009879 +271.200012 0.019759 + +# SampleName = 5-beta-Androstane-3-alpha,17-beta-diol +# InChI = InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = CBMYJHIOYJEBSB-GCFMDFLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.300000 +# NumPeaks = 166 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111011000000100010101011010010101100111000000000000000000000000000 +54.099998 0.001229 +54.700001 0.001229 +66.900002 0.001229 +67.099998 0.001229 +67.300003 0.002458 +69.099998 0.004916 +69.400002 0.003687 +78.75 0.002458 +79 0.003687 +79.300003 0.001229 +80 0.001229 +81.147617 0.05162 +82 0.001229 +82.599998 0.003687 +83.085713 0.017207 +90.800003 0.002458 +91.099998 0.004916 +91.400002 0.002458 +92.350002 0.002458 +93.025001 0.029497 +94.099998 0.007374 +94.425001 0.009832 +95.031868 0.111843 +95.800003 0.002458 +96.199997 0.001229 +96.75 0.004916 +97.149998 0.004916 +104 0.001229 +104.816668 0.014749 +105.300003 0.006145 +105.900002 0.002458 +106.199997 0.001229 +106.939131 0.056536 +108 0.002458 +108.300003 0.007374 +109.009459 0.090949 +110.800003 0.002458 +111.199997 0.006145 +111.599998 0.001229 +117.5 0.001229 +117.900002 0.002458 +118.5 0.002458 +118.699997 0.008603 +118.960001 0.01229 +119.199997 0.007374 +121.089349 0.207709 +121.800003 0.002458 +122.174997 0.004916 +122.466667 0.007374 +122.900002 0.027039 +124 0.001229 +124.933334 0.007374 +125.433334 0.007374 +126.300003 0.002458 +130.550003 0.002458 +131 0.002458 +131.199997 0.003687 +131.699997 0.001229 +132.199997 0.002458 +133.048488 0.040558 +133.300003 0.022123 +133.899994 0.002458 +134.199997 0.006145 +135.097647 0.417875 +135.800003 0.001229 +136.699997 0.001229 +137.100001 0.027039 +141.600006 0.001229 +142.800003 0.001229 +144.600006 0.002458 +144.883329 0.007374 +145.150002 0.019665 +145.449997 0.007374 +147.16176 0.684578 +149.134727 0.382233 +150.800003 0.001229 +151.050003 0.002458 +152.399994 0.001229 +157 0.001229 +157.399994 0.001229 +158.881818 0.013519 +159.311108 0.022123 +159.600006 0.002458 +161.127586 0.997984 +163.123608 0.088491 +164.550003 0.002458 +165 0.003687 +165.199997 0.003687 +165.449997 0.002458 +168.899994 0.002458 +170.699997 0.001229 +170.899994 0.001229 +171.349998 0.002458 +171.600006 0.002458 +172.100006 0.001229 +173.089474 0.046704 +173.5 0.015978 +174.230772 0.015978 +175.166362 1.344575 +175.899994 0.003687 +176.100006 0.001229 +177.21667 0.014749 +178.699997 0.002458 +182.949997 0.002458 +183.300003 0.001229 +184.899999 0.003687 +185.299998 0.003687 +186.125004 0.004916 +187.130898 0.21877 +188.199997 0.004916 +189.269229 0.095865 +190.100006 0.001229 +190.399994 0.002458 +194.899994 0.001229 +196 0.001229 +196.800003 0.002458 +197.100006 0.006145 +198.399994 0.002458 +199.199997 0.006145 +199.550003 0.002458 +200 0.009832 +201.200458 0.537093 +202.300003 0.001229 +202.5 0.001229 +202.899994 0.003687 +203.100006 0.001229 +203.5 0.004916 +203.699997 0.001229 +211.5 0.001229 +212.899994 0.001229 +213.300003 0.002458 +213.5 0.002458 +214.300003 0.002458 +215.225715 0.086033 +221.300003 0.001229 +224 0.001229 +224.699997 0.003687 +225.1 0.01229 +225.600006 0.001229 +227.150002 0.004916 +227.399994 0.001229 +228 0.006145 +228.199997 0.003687 +228.399994 0.002458 +229.153969 0.07743 +229.5 0.02581 +238.766668 0.007374 +239 0.01229 +239.333332 0.022123 +240 0.001229 +241 0.001229 +241.800003 0.001229 +242.199997 0.013519 +242.429996 0.01229 +250.399994 0.001229 +251.399999 0.003687 +251.899994 0.001229 +252.100006 0.001229 +252.300003 0.001229 +252.899994 0.001229 +253.5 0.001229 +254.399994 0.006145 +257.319707 100 +258.799988 0.007374 +259.600006 0.002458 +275.100006 0.001229 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 86.85790800006998 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.449000 +# NumPeaks = 324 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000001000010001001000100110100000000111001000000001010101011010110000100111000000000000000000000000000 +40.599998 0.065488 +41 0.065488 +41.299999 0.130976 +42.400002 0.065488 +42.799999 0.130976 +43 0.261952 +43.299999 0.065488 +43.5 0.065488 +52.900002 0.065488 +54.5 0.065488 +55.026666 0.982318 +55.799999 0.065488 +56.099998 0.392927 +57.036842 9.954158 +57.85 0.130976 +58.200001 0.130976 +64.900002 0.065488 +65.099998 0.065488 +65.5 0.065488 +67.015152 4.3222 +69.077406 15.651604 +70.099998 0.261952 +71.086666 9.823183 +77 0.196464 +77.599998 0.065488 +77.800003 0.130976 +78 0.065488 +79.046153 1.702685 +79.699997 0.327439 +79.983334 0.785855 +81.059799 52.128356 +82.083332 0.392927 +83.087463 21.938441 +84.099998 0.196464 +84.360002 0.654879 +85.107874 8.316961 +89.900002 0.065488 +90.099998 0.065488 +90.996923 4.256713 +93.057693 15.324165 +93.931819 1.440733 +95.023903 100 +97.057711 26.32613 +97.925001 1.047806 +98.342857 0.91683 +99.300003 0.654879 +103.5 0.261952 +103.800003 0.065488 +104.996552 11.394892 +105.800003 0.261952 +107.044578 21.741978 +109.05766 70.530452 +111.078948 32.351015 +111.900002 0.065488 +112.300001 0.196464 +113.074999 0.523903 +113.400002 0.196464 +114.099998 0.065488 +115 0.065488 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0.065488 +300.299988 0.065488 +300.799988 0.065488 +301.150009 0.261952 +301.399994 0.392927 +301.600006 0.065488 +301.799988 0.065488 +302 0.196464 +302.200012 0.065488 +302.399994 0.196464 +302.939996 0.327439 +303.212509 0.523903 +304.600006 0.065488 +304.899994 0.065488 +305.600006 0.065488 +308.949997 0.130976 +309.299988 0.065488 +309.5 0.065488 +312.299988 0.065488 +312.700012 0.130976 +313.422217 1.178782 +314 0.130976 +314.399994 0.130976 +314.799988 0.065488 +315.449997 0.523903 +316 0.196464 +316.399994 0.065488 +317 0.130976 +317.399994 0.261952 +318.849991 0.130976 +319.100006 0.065488 +326.600006 0.065488 +327.100006 0.458415 +327.5 0.327439 +327.799988 0.196464 +328.349991 0.261952 +329.050003 0.392927 +329.299988 0.327439 +329.5 0.392927 +329.700012 0.130976 +329.899994 0.065488 +330.799988 0.065488 +331.100006 0.130976 +331.799988 0.065488 +339.849991 0.130976 +340.100006 0.065488 +340.399994 0.065488 +341.424995 0.261952 +341.799988 0.065488 +343 0.065488 +344.399994 0.065488 +345.399994 0.065488 +353.700012 0.065488 +354.324989 0.261952 +354.633341 0.392927 +355.5 0.065488 +358.550003 0.130976 +359.399994 0.130976 +367.100006 0.065488 +367.600006 0.130976 +368.175011 0.261952 +369.415587 74.787164 +371.349991 0.130976 +372.216675 0.392927 +372.5 0.458415 +372.899994 0.065488 +373.100006 0.065488 +373.299988 0.065488 +385.100006 0.065488 +387.424465 73.346431 +388.700012 0.065488 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 315.0939919999587 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.500000 +# NumPeaks = 272 +# MolecularFingerPrint = 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0.00624 +204.899994 0.00624 +205.25 0.024959 +206.942854 0.043679 +207.436361 0.068638 +208 0.00624 +208.199997 0.00624 +208.650002 0.037439 +209.254547 0.068638 +211.155952 7.338076 +212.056253 0.099838 +212.928121 0.199676 +213.333336 0.131037 +213.899994 0.01248 +214.374996 0.024959 +215.213332 1.403969 +215.899994 0.00624 +216.199997 0.01248 +217 0.037439 +217.216665 0.074878 +219.199997 0.01248 +219.600006 0.00624 +219.899994 0.00624 +220.399994 0.00624 +220.75 0.01248 +221 0.024959 +222.899994 0.024959 +223.150002 0.049919 +223.5 0.01248 +225.231662 2.364907 +227.273949 1.485087 +228.100006 0.01872 +229.173077 0.162236 +230.899994 0.00624 +234.600006 0.00624 +235.199997 0.00624 +236.699997 0.00624 +237.100006 0.01872 +237.349998 0.01248 +237.816668 0.037439 +239.226923 1.297891 +240.399994 0.01872 +241.180004 0.187196 +242.160004 0.031199 +243.295003 0.124797 +243.5 0.099838 +246.399994 0.00624 +247 0.00624 +249.400001 0.199676 +252.008334 0.074878 +253.075005 0.049919 +253.5 0.00624 +254.800003 0.01248 +255.100006 0.00624 +255.899994 0.01248 +256.200002 0.01872 +256.5 0.00624 +257.194117 0.212155 +261.399994 0.01248 +262.700012 0.00624 +262.899994 0.00624 +264.700012 0.01248 +265.080005 0.062399 +267.236639 94.009734 +268.5 0.043679 +269.200012 0.00624 +270.059095 0.137277 +280.100006 0.00624 +280.899994 0.01872 +282.100006 0.00624 +282.799988 0.01248 +283.200012 0.01248 +285.255759 100 +286.799988 0.024959 +287.100006 0.00624 +393.100006 0.00624 + +# SampleName = 5-beta-Androstan-17-beta-ol-3-one +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = NVKAWKQGWWIWPM-NOLKSFPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.100000 +# NumPeaks = 251 +# MolecularFingerPrint = 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25.525257 +256.25 0.536433 +257 0.312919 +258.339581 2.145731 +269.700012 0.044703 +271.028573 0.312919 +271.299988 0.178811 +271.600006 0.134108 +272 0.134108 +272.237503 0.357622 +273.226835 3.665624 +351 0.044703 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 86.85790800006998 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.449000 +# NumPeaks = 258 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000001000010001001000100110100000000111001000000001010101011010110000100111000000000000000000000000000 +56.700001 0.010805 +57.299999 0.010805 +66.800003 0.010805 +69.099998 0.010805 +70.699997 0.010805 +71 0.010805 +71.199997 0.010805 +80.599998 0.010805 +81.099998 0.010805 +81.300003 0.010805 +81.5 0.010805 +81.800003 0.010805 +82.649998 0.02161 +83.300003 0.010805 +83.599998 0.010805 +84.300003 0.010805 +84.599998 0.010805 +84.950001 0.02161 +85.199997 0.010805 +90.900002 0.010805 +94.699997 0.032415 +94.900002 0.04322 +95.224998 0.04322 +95.599998 0.010805 +96.5 0.010805 +96.800003 0.010805 +97.199997 0.032415 +97.400002 0.04322 +98 0.010805 +98.900002 0.010805 +105.099998 0.010805 +106.800003 0.010805 +107 0.04322 +108 0.010805 +108.400002 0.010805 +108.800003 0.04322 +109.099998 0.06483 +109.400002 0.02161 +110.699997 0.032415 +111.099998 0.06483 +113 0.02161 +118.699997 0.010805 +118.900002 0.02161 +119.199997 0.010805 +119.400002 0.010805 +120.699997 0.032415 +121.15714 0.075635 +121.400002 0.04322 +122 0.010805 +122.599998 0.010805 +122.800003 0.04322 +123.025 0.04322 +123.350002 0.02161 +123.900002 0.010805 +124.833336 0.06483 +125.199997 0.06483 +125.400002 0.04322 +126.400002 0.010805 +126.699997 0.032415 +126.900002 0.032415 +127.300003 0.032415 +130.899994 0.010805 +131.300003 0.010805 +133.300003 0.04322 +133.5 0.010805 +133.800003 0.010805 +134.100006 0.010805 +135.062161 0.399784 +135.849998 0.02161 +136.949997 0.08644 +137.199997 0.04322 +138.349998 0.02161 +138.600006 0.010805 +138.949997 0.04322 +139.399994 0.02161 +140.800003 0.02161 +144.800003 0.010805 +145 0.010805 +145.399994 0.032415 +145.949997 0.02161 +147.089999 0.216099 +147.899994 0.010805 +148.5 0.010805 +149.416662 0.06483 +150.600006 0.02161 +150.800003 0.02161 +151 0.032415 +151.262501 0.08644 +153.050003 0.04322 +153.449997 0.02161 +158.699997 0.02161 +159.199997 0.02161 +160.399994 0.02161 +161.299999 0.183684 +162.800003 0.010805 +163 0.032415 +163.299998 0.06483 +163.899994 0.010805 +164.399994 0.010805 +164.912495 0.08644 +165.199997 0.075635 +165.399994 0.06483 +166.699997 0.010805 +167.100001 0.032415 +167.399994 0.02161 +173.299998 0.032415 +174.300003 0.010805 +175.076921 0.280929 +175.399994 0.075635 +176.100006 0.010805 +176.800003 0.032415 +177.299998 0.032415 +177.600006 0.010805 +178.100006 0.010805 +179 0.075635 +179.280002 0.10805 +179.5 0.054025 +180.600006 0.010805 +180.800003 0.04322 +181.125004 0.04322 +181.399994 0.04322 +185.300003 0.010805 +186.199997 0.02161 +186.800003 0.032415 +187.100006 0.054025 +187.699997 0.010805 +188.600006 0.04322 +188.899994 0.08644 +189.133337 0.162075 +189.5 0.06483 +190 0.010805 +191.100006 0.02161 +192.349998 0.02161 +193.235713 0.15127 +195 0.010805 +195.199997 0.010805 +195.5 0.010805 +200.899994 0.06483 +201.184617 0.140465 +201.5 0.075635 +202.5 0.032415 +203.177781 0.291734 +204.399994 0.010805 +205.036364 0.237709 +205.399994 0.054025 +206.5 0.032415 +207.1697 0.356564 +208.199997 0.010805 +209.199997 0.02161 +213.5 0.010805 +215.184615 0.140465 +216.5 0.010805 +217.100006 0.06483 +217.358331 0.12966 +219.231747 0.680713 +220.199997 0.010805 +220.912495 0.08644 +221.699997 0.02161 +223.300003 0.010805 +227.600006 0.010805 +228.399994 0.010805 +229.136365 0.237709 +230 0.010805 +230.699997 0.010805 +231 0.010805 +231.300003 0.010805 +231.5 0.010805 +232.199997 0.010805 +233.241666 0.259319 +234.5 0.010805 +234.800003 0.02161 +235.077781 0.097245 +240.849998 0.04322 +241.199997 0.010805 +243.285 0.864398 +244.800003 0.010805 +245.200002 0.032415 +245.5 0.02161 +246.550003 0.02161 +247.268421 0.205294 +248.300003 0.010805 +249.233337 0.194489 +256.100006 0.010805 +256.5 0.010805 +257 0.118855 +257.37777 0.194489 +259.100006 0.12966 +259.324989 0.17288 +260.299988 0.010805 +260.550003 0.02161 +261.299988 0.097245 +263.100006 0.010805 +263.399994 0.010805 +271.25 0.06483 +273 0.17288 +273.366659 0.12966 +273.849991 0.02161 +275.200012 0.04322 +275.399994 0.02161 +277.100006 0.02161 +277.600006 0.02161 +281.399994 0.010805 +285 0.04322 +285.424995 0.04322 +285.700012 0.032415 +286.100006 0.010805 +286.899994 0.032415 +287.100006 0.032415 +287.349991 0.06483 +289.050003 0.02161 +289.399994 0.010805 +289.600006 0.010805 +291.150009 0.02161 +291.399994 0.010805 +291.799988 0.010805 +296.600006 0.010805 +298.949997 0.02161 +299.575005 0.04322 +300.799988 0.010805 +301.150009 0.02161 +301.399994 0.032415 +303.050003 0.02161 +303.299988 0.010805 +309.100006 0.02161 +309.399994 0.010805 +313.339996 0.10805 +313.600006 0.06483 +314.200012 0.010805 +315.200012 0.010805 +317.100006 0.02161 +317.700012 0.02161 +328.5 0.010805 +329.399994 0.02161 +329.799988 0.010805 +330.200012 0.010805 +331.050003 0.02161 +331.399994 0.010805 +340.399994 0.010805 +341.299988 0.010805 +341.600006 0.010805 +345.25 0.02161 +351.200012 0.010805 +356.399994 0.010805 +367.100006 0.010805 +367.700012 0.010805 +367.899994 0.010805 +368.100006 0.010805 +368.5 0.04322 +369.391438 12.620205 +370.5 0.010805 +370.899994 0.010805 +380.5 0.010805 +383 0.010805 +384.700012 0.010805 +385.399994 0.032415 +387.432977 100 +388.600006 0.010805 +389.700012 0.010805 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 257 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +37.400002 0.013399 +38.400002 0.013399 +38.700001 0.013399 +38.950001 0.080397 +39.333333 0.080397 +40 0.040198 +41.1 3.457055 +43.059333 4.019831 +43.799999 0.013399 +44.049999 0.026799 +45.25 0.080397 +49.099998 0.013399 +50.200001 0.026799 +50.700001 0.026799 +51.212501 0.214391 +52 0.040198 +53.157895 2.036714 +55.08645 24.721962 +57.155814 1.152352 +58.599998 0.013399 +59 0.026799 +59.400002 0.026799 +61.200001 0.013399 +61.900002 0.013399 +62.200001 0.013399 +62.900002 0.040198 +63.099998 0.026799 +63.425001 0.053598 +65.1336 5.024789 +67.105431 36.513466 +69.097956 6.552325 +69.900002 0.040198 +71.109091 0.589575 +71.699997 0.026799 +72.699997 0.013399 +73.400002 0.013399 +73.599998 0.013399 +73.900002 0.013399 +74.124998 0.053598 +75.037499 0.107195 +77.06019 45.102506 +79.058015 70.213051 +81.110349 42.985395 +83.124432 2.358301 +84.599998 0.013399 +85.300003 0.053598 +86.099998 0.013399 +86.450001 0.026799 +86.900002 0.013399 +88.537499 0.107195 +91.064224 100 +93.118087 36.004288 +95.067872 13.345839 +96.350002 0.053598 +97.07 0.803966 +98.099998 0.013399 +99.199997 0.013399 +99.699997 0.013399 +100.75 0.053598 +102.090908 0.294788 +103.092785 6.686319 +105.063842 74.929653 +107.052414 11.65751 +108.099998 0.053598 +109.155422 2.224307 +109.950001 0.026799 +110.300001 0.040198 +111 0.147394 +111.400002 0.053598 +111.800003 0.013399 +112.5 0.013399 +112.699997 0.013399 +113.149998 0.026799 +115.056903 7.959266 +117.095771 14.257001 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2.14391 +160 0.026799 +160.300003 0.040198 +161.166668 0.803966 +162 0.013399 +162.399994 0.013399 +162.800003 0.026799 +163.025002 0.053598 +163.325001 0.053598 +164.100006 0.013399 +164.300003 0.013399 +164.924995 0.053598 +165.199997 0.040198 +166 0.026799 +166.199997 0.053598 +166.5 0.040198 +166.800003 0.120595 +167.233331 0.401983 +168.242857 0.46898 +169.118237 2.130511 +170.114291 0.375184 +171.120931 2.304703 +172.277778 0.24119 +173.241667 0.643173 +174.199997 0.013399 +175.100006 0.026799 +175.300003 0.040198 +175.5 0.013399 +176.100006 0.026799 +176.449997 0.053598 +177.050003 0.026799 +177.799998 0.040198 +178.449997 0.026799 +179.100006 0.013399 +179.300003 0.013399 +179.600006 0.013399 +180.600006 0.026799 +181.016668 0.160793 +181.775002 0.053598 +182.199997 0.107195 +182.5 0.040198 +183.237499 0.964759 +184.240744 0.361785 +185.22963 1.085354 +186 0.053598 +186.199997 0.040198 +186.399994 0.040198 +186.800003 0.053598 +187.362499 0.214391 +187.899994 0.013399 +188.166667 0.080397 +189.152382 0.562776 +190.199997 0.026799 +190.600006 0.013399 +191 0.013399 +195.349998 0.053598 +196.099998 0.053598 +196.399994 0.013399 +196.600006 0.026799 +197.100006 0.174193 +197.800003 0.026799 +198 0.040198 +198.300003 0.066997 +198.5 0.053598 +199.306247 0.428782 +200.253333 0.200992 +201.100006 0.120595 +201.449997 0.160793 +202.155883 0.911162 +203.199997 0.013399 +205.150002 0.026799 +205.399994 0.013399 +207.5 0.013399 +208.899994 0.026799 +209.399994 0.040198 +210.800003 0.013399 +211.083336 0.160793 +211.800003 0.013399 +212 0.026799 +212.349998 0.026799 +213.325001 0.107195 +214.233337 0.080397 +214.600006 0.066997 +214.942496 0.535977 +215.899999 0.080397 +216.199997 0.013399 +216.600006 0.013399 +217.399994 0.040198 +217.899994 0.013399 +218.300003 0.026799 +223.299998 0.040198 +224 0.026799 +225.144001 0.334986 +226.244445 0.361785 +226.600006 0.013399 +226.899994 0.013399 +227.199997 0.053598 +227.899999 0.080397 +228.199997 0.040198 +228.399994 0.040198 +228.699997 0.026799 +229.224998 0.107195 +230.100006 0.013399 +230.600006 0.013399 +230.800003 0.013399 +231.199997 0.013399 +231.5 0.013399 +238.100006 0.013399 +238.5 0.013399 +238.699997 0.013399 +238.899994 0.013399 +239.399994 0.066997 +239.600006 0.013399 +239.899994 0.013399 +242 0.013399 +242.199997 0.026799 +243 0.013399 +243.300003 0.026799 +243.5 0.013399 +243.699997 0.013399 +243.899994 0.013399 +244.399994 0.026799 +245 0.026799 +245.399994 0.013399 +245.600006 0.013399 +247.199997 0.013399 +252.399994 0.013399 +254.199997 0.026799 +255.349998 0.053598 +256.399994 0.013399 +257 0.026799 +257.200012 0.013399 +271.799988 0.013399 +273.25 0.026799 + +# SampleName = Cholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-JKUMBUQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.451000 +# NumPeaks = 274 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +39.099998 0.007221 +40.950001 0.014443 +42.900002 0.014443 +43.200001 0.014443 +53.900002 0.007221 +54.400002 0.007221 +54.98 0.072213 +55.5 0.007221 +56.25 0.014443 +57.116666 0.086655 +57.599998 0.007221 +65.400002 0.007221 +66.25 0.014443 +66.784617 0.093876 +67.199997 0.079434 +68.099998 0.014443 +69.014285 0.303293 +69.800003 0.007221 +70 0.014443 +70.868752 0.11554 +72.199997 0.007221 +78.400002 0.028885 +79 0.021664 +79.5 0.021664 +81.103356 2.151935 +82.025 0.028885 +83.071951 1.184287 +84.199997 0.007221 +84.933334 0.17331 +90.599998 0.007221 +90.800003 0.021664 +91.049999 0.043328 +91.300003 0.007221 +91.649998 0.014443 +92.992308 0.187753 +95.009126 5.61814 +96 0.028885 +96.199997 0.043328 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0.007221 +240.800003 0.014443 +241.100006 0.007221 +241.300003 0.007221 +241.600006 0.007221 +243.150002 0.014443 +243.650002 0.014443 +243.949997 0.014443 +244.300003 0.007221 +245.152755 0.9171 +246.199997 0.007221 +247.249167 1.733102 +248.399994 0.014443 +249.361904 0.151646 +250.199997 0.007221 +250.849998 0.014443 +253.100006 0.007221 +253.800003 0.007221 +256.700012 0.007221 +257.5 0.028885 +257.799988 0.014443 +258.150009 0.05777 +258.399994 0.036106 +259.255171 0.837666 +260.100006 0.007221 +261.269444 2.599653 +262.5 0.007221 +262.799988 0.007221 +263.075005 0.028885 +263.399994 0.036106 +265.100006 0.007221 +265.399994 0.007221 +266.899994 0.014443 +267.100006 0.007221 +267.299988 0.007221 +270.799988 0.007221 +271.150009 0.014443 +271.799988 0.014443 +272.4 0.036106 +273.170001 0.433276 +275.280645 1.119295 +277.399994 0.014443 +285 0.007221 +285.200012 0.007221 +286 0.007221 +286.399994 0.007221 +287.351715 0.209417 +288.449997 0.014443 +289.428121 0.462161 +290.200012 0.007221 +300.600006 0.007221 +300.961109 0.129983 +301.413328 0.216638 +302.100006 0.007221 +303.100006 0.028885 +303.449997 0.05777 +311.399994 0.007221 +313.200012 0.014443 +314 0.007221 +314.200012 0.014443 +315.325716 0.505488 +316.299988 0.007221 +317.299988 0.007221 +327.200012 0.007221 +328.399994 0.007221 +328.600006 0.007221 +328.799988 0.007221 +329.349991 0.05777 +329.600006 0.007221 +339 0.007221 +343.5 0.014443 +343.799988 0.007221 +353.166677 0.043328 +353.899994 0.007221 +354.700012 0.007221 +355 0.007221 +355.299998 0.021664 +356.175011 0.028885 +356.399994 0.021664 +367.600006 0.007221 +367.899994 0.007221 +368.150009 0.014443 +368.600006 0.014443 +368.799988 0.007221 +369.100006 0.028885 +371.419353 100 +372.799988 0.014443 +373.399994 0.007221 + +# SampleName = Stigmasterol +# InChI = InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = HCXVJBMSMIARIN-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.500000 +# NumPeaks = 273 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +54.900002 0.079618 +57.400002 0.398089 +61.900002 0.079618 +66.400002 0.079618 +68.800003 0.079618 +69.149998 0.159236 +71.049999 0.318471 +79.5 0.079618 +80.199997 0.079618 +81.237499 0.636943 +82 0.079618 +82.199997 0.079618 +82.649998 0.318471 +83.133333 2.388535 +83.5 0.398089 +83.800003 0.159236 +84.599998 0.079618 +84.800003 0.079618 +85.25 0.318471 +85.5 0.079618 +92.699997 0.079618 +93.099998 0.079618 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0.079618 +137.199997 0.477707 +137.399994 0.238854 +138 0.079618 +138.5 0.159236 +138.800003 0.079618 +139.300003 0.318471 +145.033333 0.477707 +147.104348 3.66242 +147.899994 0.079618 +148.399994 0.079618 +149.212498 0.636943 +150.800003 0.079618 +151.100001 0.238854 +151.399994 0.238854 +151.600006 0.079618 +153.600006 0.159236 +159 0.477707 +159.199997 0.318471 +159.399994 0.477707 +160 0.079618 +160.399994 0.079618 +160.816663 0.955414 +161.25 1.273885 +162.600006 0.159236 +163.174999 0.318471 +163.399994 0.238854 +164 0.079618 +164.899994 0.238854 +165.100006 0.079618 +167.199997 0.079618 +170.899994 0.238854 +171.399994 0.079618 +172.600006 0.079618 +173.000002 0.636943 +173.424995 0.318471 +174.399994 0.238854 +174.866664 0.477707 +175.300003 0.477707 +176.100006 0.079618 +176.399994 0.079618 +176.800003 0.079618 +177.071431 0.557325 +177.600001 0.238854 +179.125004 0.318471 +179.5 0.318471 +183.300003 0.079618 +185.300003 0.079618 +185.550003 0.159236 +186.899994 0.398089 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0.079618 +228.399994 0.079618 +228.699997 0.079618 +229.300003 0.398089 +229.5 0.238854 +231.199997 0.079618 +231.399994 0.079618 +233.25 0.318471 +233.600006 0.079618 +234.800003 0.079618 +235.100006 0.159236 +235.550003 0.159236 +237 0.079618 +239.199997 0.079618 +241.300003 0.477707 +241.537502 0.636943 +242.300003 0.159236 +243.100006 0.079618 +243.349998 0.159236 +245.016668 0.477707 +245.550003 0.159236 +247.399994 0.159236 +249.199997 0.079618 +252.899994 0.079618 +253.449997 0.159236 +254.199997 0.079618 +255.358064 2.468153 +256.100006 0.079618 +256.5 0.159236 +257 0.159236 +257.399994 0.398089 +257.75 0.159236 +259.5 0.318471 +259.700012 0.079618 +261 0.079618 +261.328565 0.557325 +261.899994 0.079618 +265.100006 0.079618 +265.5 0.079618 +268.299988 0.159236 +268.799988 0.159236 +269.263636 0.875796 +269.700012 0.238854 +270.399994 0.079618 +270.700012 0.079618 +270.899994 0.079618 +271.400004 0.477707 +273.100006 0.079618 +273.5 0.159236 +275.150009 0.159236 +275.399994 0.079618 +277.399994 0.079618 +280.799988 0.079618 +282.799988 0.238854 +283.199992 0.477707 +283.600006 0.477707 +284.600006 0.079618 +285.324989 0.636943 +285.799988 0.079618 +287.200012 0.159236 +287.449997 0.159236 +287.799988 0.079618 +289.200012 0.079618 +296.200012 0.079618 +297.312305 5.175159 +298.5 0.079618 +299.100006 0.238854 +300.899994 0.159236 +301.5 0.079618 +301.700012 0.079618 +303 0.159236 +309.100006 0.079618 +310.150009 0.159236 +311.200012 0.796178 +311.52143 1.11465 +312.399994 0.159236 +313 0.079618 +313.439996 0.398089 +317.399994 0.079618 +321 0.079618 +325 0.079618 +325.424995 0.318471 +325.799988 0.079618 +335.100006 0.079618 +339.100006 0.159236 +339.5 0.238854 +339.75 0.159236 +346.200012 0.079618 +353 0.159236 +353.399994 0.079618 +353.700012 0.159236 +363.150009 0.318471 +363.5 0.079618 +366 0.079618 +370.299988 0.079618 +377.200012 0.079618 +377.600006 0.079618 +392.399994 0.159236 +393.600006 0.079618 +394.100006 0.079618 +394.299988 0.238854 +395.450956 100 + +# SampleName = beta-Sitosterol +# InChI = InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = KZJWDPNRJALLNS-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 397.600000 +# NumPeaks = 274 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +40.5 0.520833 +40.700001 0.520833 +41.099998 0.520833 +41.299999 0.520833 +42 0.520833 +43.069999 5.208333 +43.299999 3.645833 +45.200001 0.520833 +53.900002 0.520833 +54.099998 0.520833 +54.911765 8.854167 +55.200001 6.25 +56 0.520833 +56.987501 16.666667 +65.400002 0.520833 +65.900002 1.041667 +66.199997 0.520833 +67.06923 13.541667 +67.900002 1.041667 +68.099998 1.041667 +69.162195 42.708333 +69.800003 1.041667 +70.199997 1.5625 +70.400002 2.083333 +70.699997 4.6875 +71.248148 14.0625 +71.800003 0.520833 +73.400002 0.520833 +73.699997 0.520833 +76.699997 0.520833 +76.900002 1.041667 +77.25 2.083333 +77.599998 0.520833 +78 1.5625 +78.400002 2.083333 +79.099998 7.8125 +79.330003 5.208333 +81.135075 69.791667 +82.224998 2.083333 +83.152 26.041667 +84.400002 1.041667 +84.956251 8.333333 +85.800003 1.041667 +89.599998 0.520833 +90 0.520833 +90.433334 3.125 +90.946155 13.541667 +91.400002 5.729167 +91.599998 0.520833 +92.300003 5.208333 +93.068293 42.708333 +93.900002 1.041667 +94.099998 1.5625 +95.0625 100 +96.099998 1.041667 +97.218183 11.458333 +98.099998 0.520833 +99.199997 0.520833 +101.800003 0.520833 +102.850002 1.041667 +103.199997 1.041667 +103.450001 1.041667 +103.800003 1.5625 +105.06591 45.833333 +105.800003 1.041667 +107.02091 57.291667 +108.932912 41.145833 +110 1.5625 +110.599998 2.604167 +111.016666 3.125 +112.300003 0.520833 +114.699997 0.520833 +114.900002 0.520833 +116.300003 0.520833 +116.599998 0.520833 +117.266668 3.125 +117.928573 3.645833 +119.075825 47.395833 +119.833336 3.125 +120.099998 2.083333 +121.144068 30.729167 +122.099998 0.520833 +122.350002 2.083333 +123.137499 8.333333 +124.25 1.041667 +124.5 0.520833 +125.400002 0.520833 +126.099998 1.041667 +127.900002 0.520833 +128.199997 0.520833 +128.5 0.520833 +129 1.5625 +129.199997 0.520833 +129.5 0.520833 +129.699997 1.041667 +130.100006 0.520833 +130.300003 1.5625 +130.5 0.520833 +131.150002 5.208333 +131.800003 1.041667 +132.95588 17.708333 +133.285002 10.416667 +133.899994 1.5625 +134.25 3.125 +135.061538 40.625 +137 4.6875 +139.5 1.041667 +141.300003 0.520833 +142.899994 0.520833 +143.300003 2.083333 +143.699997 0.520833 +144.240002 2.604167 +145.065626 16.666667 +145.699997 2.604167 +147.141177 53.125 +147.75 1.041667 +148 1.041667 +148.300003 0.520833 +149.060715 14.583333 +150.949997 1.041667 +154.800003 0.520833 +156.600006 0.520833 +156.899994 1.041667 +157.199997 1.041667 +157.5 1.5625 +157.899994 0.520833 +158.300003 1.041667 +158.736364 5.729167 +159.080005 5.208333 +160.300003 2.083333 +161.144898 51.041667 +162.349998 1.041667 +163.299999 4.166667 +164.5 0.520833 +164.899994 0.520833 +167.899994 0.520833 +170.5 0.520833 +170.75 1.041667 +171.060001 2.604167 +171.449997 1.041667 +172.100006 0.520833 +172.899994 2.083333 +173.242855 3.645833 +173.800003 1.041667 +174 0.520833 +174.300003 0.520833 +174.800003 2.083333 +175.286666 7.8125 +176.199997 0.520833 +176.5 0.520833 +176.699997 0.520833 +176.899994 0.520833 +177.299998 1.5625 +180.399994 0.520833 +182.800003 0.520833 +183.300003 1.041667 +184.550003 1.041667 +185 0.520833 +185.550003 1.041667 +185.899994 0.520833 +186.600006 0.520833 +186.899994 1.041667 +187.100006 1.5625 +187.399994 0.520833 +188.100006 0.520833 +188.600006 0.520833 +189.199997 3.125 +194.800003 1.041667 +196.800003 0.520833 +198.699997 0.520833 +198.899994 0.520833 +199.5 0.520833 +200.300003 0.520833 +200.600006 0.520833 +200.800003 1.041667 +201.100006 1.041667 +201.399994 2.083333 +202 0.520833 +202.199997 0.520833 +202.9 3.645833 +203.300003 1.5625 +203.5 0.520833 +205.199997 0.520833 +205.800003 0.520833 +207.699997 0.520833 +212.399994 0.520833 +212.899994 0.520833 +213.300003 2.604167 +213.600006 1.041667 +213.899994 1.041667 +214.300003 0.520833 +214.5 0.520833 +214.899994 1.5625 +215.166667 3.125 +215.466665 3.125 +215.849998 1.041667 +217.5 0.520833 +219 1.5625 +219.5 0.520833 +220.699997 0.520833 +228 1.041667 +228.199997 0.520833 +228.399994 0.520833 +229 1.041667 +229.399994 1.041667 +230.199997 0.520833 +231.100006 0.520833 +231.300003 0.520833 +236.699997 0.520833 +238.800003 0.520833 +239.199997 1.041667 +241.5 1.041667 +242.199997 0.520833 +243 0.520833 +243.199997 1.5625 +243.699997 0.520833 +245.5 0.520833 +253.899994 1.041667 +255.5 0.520833 +255.899994 0.520833 +256.200012 0.520833 +257.100006 0.520833 +257.299988 0.520833 +257.5 1.5625 +258.899994 0.520833 +269 1.041667 +269.200012 0.520833 +269.700012 0.520833 +270.5 1.041667 +271 1.041667 +271.299988 0.520833 +271.5 0.520833 +271.700012 0.520833 +273 0.520833 +273.200012 1.5625 +273.899994 0.520833 +275.399994 0.520833 +283 0.520833 +283.899994 1.5625 +284.150009 1.041667 +284.5 1.041667 +285.299988 0.520833 +285.700012 0.520833 +286.899994 0.520833 +287.399994 0.520833 +292.100006 0.520833 +293.899994 0.520833 +297.100006 0.520833 +297.299988 1.041667 +297.5 0.520833 +298.299988 0.520833 +299.100006 1.041667 +300.899994 0.520833 +301.600006 0.520833 +304 0.520833 +311.299988 1.041667 +311.899994 0.520833 +315.100006 0.520833 +315.600006 0.520833 +323.5 0.520833 +324.200012 0.520833 +325.899994 0.520833 +326.100006 0.520833 +338.200012 0.520833 +339.399994 1.041667 +339.700012 0.520833 +352.100006 0.520833 +353.299988 1.041667 +354.200012 0.520833 +354.5 1.041667 +390.799988 0.520833 +397.100006 1.5625 +397.299988 0.520833 +397.5 2.083333 + +# SampleName = Coprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = QYIXCDOBOSTCEI-WXXXDBQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.466000 +# NumPeaks = 233 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.35 0.04329 +38.799999 0.021645 +39.049999 0.04329 +39.299999 0.021645 +39.5 0.021645 +39.799999 0.021645 +40 0.021645 +40.225 0.08658 +41.155883 1.471861 +43.092818 7.835498 +43.85 0.04329 +44.15 0.04329 +45.200001 0.021645 +50.200001 0.021645 +50.5 0.021645 +50.900002 0.021645 +51.299999 0.04329 +51.799999 0.021645 +52 0.021645 +52.700001 0.064935 +53.1125 0.34632 +55.057742 37.186147 +55.977778 0.38961 +57.08863 16.753247 +59.299999 0.04329 +61.099998 0.021645 +64.199997 0.064935 +64.400002 0.021645 +64.699997 0.151515 +65.099998 0.281385 +67.097751 61.580087 +69.0692 42.727273 +70.089999 0.21645 +71.091561 5.12987 +71.850002 0.04329 +72.099998 0.064935 +72.300003 0.021645 +72.674997 0.08658 +73.016666 0.12987 +73.400002 0.021645 +73.599998 0.021645 +74.900002 0.021645 +75.099998 0.04329 +75.300003 0.021645 +77.061314 2.965368 +77.699997 0.17316 +79.010106 34.69697 +81.087576 100 +83.0838 21.645022 +84.300002 0.21645 +85.091665 0.519481 +87.800003 0.021645 +88.699997 0.064935 +88.950001 0.04329 +91.037725 14.458874 +93.068811 46.774892 +95.023658 85.454545 +97.072093 3.722944 +98 0.021645 +98.699997 0.021645 +101 0.04329 +101.800003 0.021645 +102.599998 0.04329 +102.800003 0.12987 +103.699997 0.151515 +105.035294 11.038961 +107.037825 26.666667 +109.063687 31.233766 +110.049999 0.08658 +110.400002 0.04329 +110.599998 0.021645 +111.135712 0.30303 +111.800003 0.021645 +113.699997 0.021645 +114.825003 0.08658 +115.199999 0.064935 +116.25 0.08658 +117.055556 0.38961 +119.058408 4.891775 +121.066917 11.515152 +123.015023 4.61039 +123.800003 0.04329 +124.850002 0.04329 +126.900002 0.021645 +129.100006 0.08658 +129.300003 0.08658 +130 0.021645 +130.360001 0.108225 +131.064707 0.367965 +132.212498 0.17316 +133.08 3.463203 +133.699997 0.151515 +134.046157 0.281385 +135.037188 6.926407 +136 0.08658 +137.057142 0.30303 +141.300003 0.021645 +142.399994 0.04329 +143 0.021645 +143.199997 0.021645 +143.699997 0.064935 +145.013332 0.649351 +145.771428 0.151515 +146.212498 0.17316 +147.129231 2.813853 +147.899994 0.064935 +149.102502 1.731602 +150.199997 0.021645 +150.699997 0.021645 +151.100006 0.08658 +155.199997 0.021645 +157.050003 0.04329 +157.699997 0.021645 +158.100006 0.021645 +158.300003 0.04329 +158.899994 0.17316 +159.257143 0.30303 +159.800003 0.064935 +160.166667 0.12987 +160.449997 0.12987 +160.800003 0.194805 +161.100006 0.21645 +162.100006 0.021645 +162.349998 0.04329 +163.25 0.34632 +167.199997 0.021645 +167.699997 0.021645 +169.399994 0.021645 +170.600006 0.021645 +171.100006 0.04329 +171.899994 0.021645 +172.699997 0.04329 +173 0.064935 +173.399994 0.08658 +173.800003 0.021645 +174.174999 0.08658 +174.699997 0.021645 +175.183332 0.12987 +175.399994 0.108225 +175.849998 0.04329 +176.800003 0.021645 +177 0.04329 +177.5 0.021645 +181.100006 0.021645 +182.699997 0.021645 +183.600006 0.021645 +184.949997 0.04329 +185.199997 0.021645 +185.5 0.021645 +186.199997 0.021645 +186.699997 0.04329 +187 0.064935 +187.300003 0.04329 +187.550003 0.04329 +188.25 0.04329 +189.140002 0.21645 +189.466665 0.12987 +190.5 0.021645 +190.699997 0.021645 +191 0.04329 +191.300003 0.021645 +193.300003 0.021645 +199.300003 0.021645 +199.600006 0.021645 +201 0.021645 +201.399994 0.04329 +201.899994 0.021645 +202.800003 0.021645 +203.050003 0.04329 +203.300003 0.021645 +203.5 0.021645 +205.100006 0.021645 +205.399994 0.04329 +206.650002 0.04329 +211 0.04329 +214.399994 0.021645 +214.699997 0.021645 +214.899994 0.021645 +215.300003 0.04329 +216.25 0.04329 +216.550003 0.04329 +216.849998 0.04329 +217.300003 0.021645 +226.300003 0.021645 +226.5 0.021645 +228.600006 0.021645 +229.25 0.04329 +231.050003 0.04329 +231.300003 0.021645 +231.899994 0.021645 +236.800003 0.021645 +238.800003 0.021645 +239.199997 0.04329 +240.849998 0.04329 +241.399994 0.021645 +241.899994 0.17316 +242.800003 0.021645 +243 0.04329 +243.399994 0.021645 +244.100006 0.064935 +244.300003 0.021645 +251 0.021645 +252 0.021645 +256.200012 0.021645 +257.100006 0.021645 +258 0.021645 +259.700012 0.021645 +262.899994 0.021645 +263.5 0.021645 +264.399994 0.021645 +266.299988 0.021645 +269.200012 0.021645 +270.899994 0.04329 +271.100006 0.021645 +279.449997 0.04329 +283.200012 0.021645 +284.200012 0.021645 +287.799988 0.021645 +294 0.021645 +296 0.021645 +297.399994 0.021645 +301.399994 0.021645 +313.050003 0.04329 +313.5 0.021645 +313.799988 0.021645 +314.299988 0.021645 +325.299988 0.021645 +326.700012 0.021645 +341.299988 0.021645 +342 0.021645 +356.200012 0.021645 +356.799988 0.021645 +371.299988 0.021645 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 250 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39.099998 0.005456 +39.299999 0.005456 +40.599998 0.005456 +40.900002 0.005456 +42.65 0.010911 +43 0.010911 +44 0.010911 +52.900002 0.005456 +53.15 0.010911 +54.984615 0.070922 +56.950001 0.010911 +57.299999 0.005456 +59.200001 0.005456 +61.5 0.005456 +64.900002 0.005456 +65.099998 0.010911 +65.900002 0.005456 +66.199997 0.005456 +67.107408 0.294599 +68.862502 0.043644 +69.129998 0.054555 +71.237499 0.043644 +71.599998 0.005456 +72.400002 0.005456 +72.900002 0.005456 +75 0.005456 +76.099998 0.005456 +76.5 0.010911 +76.800003 0.0491 +77.081249 0.087289 +77.400002 0.016367 +77.900002 0.010911 +78.149998 0.032733 +79.109373 0.349154 +81.112797 1.833061 +82 0.021822 +82.5 0.038189 +83.105 0.654664 +84.049999 0.010911 +84.993182 0.480087 +87 0.010911 +89.400002 0.005456 +89.900002 0.010911 +90.275002 0.021822 +91.078846 0.567376 +92 0.027278 +93.143062 1.140207 +95.078 1.636661 +95.900002 0.021822 +97.07258 0.676487 +98 0.010911 +98.300003 0.010911 +98.780002 0.054555 +99.104761 0.114566 +99.699997 0.005456 +101.199997 0.010911 +101.5 0.005456 +102.75 0.010911 +103.199997 0.010911 +104.183331 0.032733 +105.057062 1.93126 +107.036731 6.743044 +108.062499 0.043644 +109.060331 1.98036 +110.149998 0.010911 +110.400002 0.010911 +111.09 0.327332 +112.549999 0.010911 +113.124998 0.043644 +113.5 0.005456 +114.099998 0.005456 +114.800003 0.005456 +115 0.010911 +115.649998 0.010911 +116.149998 0.010911 +116.985715 0.229133 +117.306253 0.087289 +118.099998 0.021822 +119.07874 1.385706 +119.900002 0.021822 +121.117323 3.464266 +121.775002 0.021822 +123.044737 1.451173 +124 0.005456 +124.300003 0.032733 +125.191779 0.398254 +126.800003 0.005456 +127.049999 0.010911 +128.025002 0.021822 +128.399994 0.016367 +128.600006 0.005456 +128.899994 0.043644 +129.199997 0.032733 +129.600006 0.010911 +129.800003 0.010911 +131.18077 1.134752 +132.100006 0.070922 +133.142801 4.129842 +135.142043 6.033824 +136 0.016367 +137.097115 1.134752 +138.349998 0.010911 +138.874996 0.043644 +139.1625 0.087289 +140.600006 0.005456 +140.800003 0.005456 +141 0.021822 +141.25 0.010911 +142.025002 0.021822 +142.300003 0.010911 +142.5 0.016367 +143.07826 0.250955 +144.100006 0.0982 +145.105347 8.161484 +147.146296 20.327332 +148.199997 0.043644 +149.176527 2.324059 +150.3375 0.043644 +151.140307 1.069285 +152 0.005456 +152.600006 0.005456 +153.150002 0.043644 +154.300003 0.010911 +154.699997 0.005456 +154.899994 0.005456 +155.200002 0.016367 +155.600006 0.010911 +155.899994 0.010911 +156.100006 0.005456 +157.037498 0.30551 +159.124092 10.507365 +161.132477 31.243863 +163.160715 3.055101 +164.100006 0.005456 +165.306062 0.180033 +166.5 0.005456 +167.5 0.005456 +168 0.005456 +168.300003 0.010911 +168.800003 0.005456 +169.199997 0.010911 +170 0.021822 +171.085228 0.960175 +171.800003 0.0491 +173.19121 7.572286 +175.191061 3.906165 +176.3 0.027278 +177.202857 1.145663 +178.200002 0.016367 +178.800003 0.032733 +179.133334 0.065466 +179.800003 0.005456 +180.199997 0.005456 +180.800003 0.005456 +181.150002 0.065466 +182.100006 0.005456 +182.349998 0.021822 +183.349998 0.043644 +183.8375 0.043644 +185.173639 4.511729 +185.899994 0.038189 +186.275 0.130933 +187.163174 1.822149 +188 0.032733 +189.24106 1.647572 +190.25 0.032733 +191.169281 0.834697 +192.100006 0.005456 +193.300003 0.010911 +194.800003 0.010911 +195 0.010911 +195.300003 0.016367 +195.899994 0.005456 +196.899994 0.021822 +197.400002 0.043644 +199.202603 11.32024 +200.293333 0.163666 +201.193181 2.400436 +202.025002 0.021822 +203.241807 1.93126 +204.349998 0.010911 +204.600006 0.005456 +205.077781 0.0491 +205.550003 0.021822 +206.600006 0.005456 +207 0.005456 +208.800003 0.005456 +210.199997 0.005456 +211.287502 0.043644 +211.75 0.010911 +212.5 0.060011 +213.219722 5.090016 +215.225942 3.617021 +216.100006 0.021822 +216.300003 0.021822 +217.2 1.205674 +218.100006 0.005456 +218.899994 0.005456 +222.5 0.005456 +224 0.005456 +225.100006 0.010911 +225.5 0.010911 +225.883329 0.032733 +226.309092 0.120022 +227.251237 1.543917 +228.050003 0.010911 +228.300003 0.005456 +229.071427 0.420076 +230.100006 0.005456 +230.399994 0.021822 +230.859998 0.054555 +231.199997 0.0491 +231.416662 0.032733 +236.100006 0.005456 +237.100001 0.016367 +237.5 0.005456 +238.399994 0.005456 +239.399994 0.010911 +239.699997 0.032733 +240.270832 0.130933 +241.200001 0.076378 +242.399994 0.005456 +243.050003 0.010911 +243.300003 0.010911 +243.600006 0.010911 +244 0.010911 +244.600006 0.005456 +245.269766 0.234588 +245.600006 0.0491 +245.800003 0.005456 +248 0.005456 +248.199997 0.005456 +251.899994 0.010911 +252.100006 0.005456 +253.246152 0.141844 +253.600006 0.032733 +255.316799 94.506274 +257 0.010911 +257.399994 0.016367 +258.175011 0.043644 +258.533335 0.0982 +265.299988 0.005456 +266.399994 0.005456 +269.600006 0.005456 +270.399994 0.021822 +270.600006 0.005456 +270.799988 0.016367 +271.100006 0.005456 +273.328248 100 +275 0.005456 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.300000 +# NumPeaks = 219 +# 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0.028629 +313 0.028629 +313.449997 0.114515 +313.899994 0.028629 +314.399994 0.114515 +315.250574 2.490696 +316.200012 0.057257 +316.650009 0.057257 +317.200012 0.028629 +326 0.028629 +326.700012 0.028629 +327.399994 0.028629 +328 0.085886 +329.324989 0.114515 +329.600006 0.057257 +338.899994 0.028629 +342.349991 0.057257 +343.050003 0.114515 +343.349991 0.057257 +343.899994 0.057257 +353.100006 0.143143 +353.299988 0.085886 +353.5 0.057257 +354.899994 0.028629 +355.200012 0.057257 +355.399994 0.028629 +356.183337 0.343544 +356.5 0.171772 +357 0.028629 +369.299988 0.028629 +369.700012 0.028629 +369.899994 0.057257 +370.200012 0.085886 +371.400734 77.984541 + +# SampleName = 17a-Ethynylestradiol +# InChI = InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 +# InChIKey = BFPYWIDHMRZLRN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 279.300000 +# NumPeaks 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0.011185 +194.100006 0.006991 +195.183334 0.150998 +197.118989 0.581623 +197.849998 0.011185 +198.120004 0.013981 +199.068334 0.167776 +199.899994 0.001398 +200.300003 0.001398 +200.775002 0.005593 +201.199997 0.004194 +203.100006 0.001398 +203.300003 0.001398 +204 0.001398 +205.115001 0.111851 +206.933329 0.008389 +207.399994 0.001398 +209.133074 1.259717 +211.096739 0.514513 +212.199997 0.002796 +212.600006 0.002796 +213.342856 0.019574 +214.899994 0.001398 +218.5 0.001398 +219.100006 0.008389 +219.5 0.004194 +219.800003 0.001398 +220.150002 0.002796 +221.366664 0.016778 +221.775002 0.005593 +223.203719 0.977294 +224.199999 0.057323 +225.1 0.027963 +228.800003 0.001398 +229.300003 0.001398 +231.600006 0.001398 +232.150002 0.002796 +232.399994 0.001398 +232.949997 0.005593 +233.33 0.013981 +233.600006 0.004194 +233.800003 0.001398 +234.300003 0.001398 +234.762501 0.011185 +235.114288 0.019574 +235.399994 0.016778 +237.191345 0.436217 +238.283335 0.016778 +239.199997 0.001398 +239.5 0.001398 +246 0.004194 +246.300003 0.001398 +247.039999 0.055925 +247.899994 0.001398 +248.25 0.002796 +248.833328 0.008389 +249.289474 0.026565 +249.874996 0.016778 +250.199997 0.025166 +251.188481 0.80113 +251.949997 0.002796 +253.150002 0.002796 +258.899994 0.001398 +259.5 0.004194 +260 0.001398 +261.213334 0.041944 +261.899994 0.001398 +262.100006 0.001398 +262.299988 0.002796 +262.600006 0.001398 +263.100006 0.002796 +264.191112 0.125832 +264.700012 0.016778 +270.299988 0.001398 +270.600006 0.002796 +272.299988 0.001398 +273.299988 0.001398 +273.600006 0.004194 +274.100006 0.001398 +274.600006 0.001398 +275.100006 0.001398 +275.959998 0.006991 +276.700012 0.016778 +277.294989 0.027963 +279.241455 100 +281.25 0.002796 +282.399994 0.001398 +289.100006 0.001398 +297.200012 0.001398 + +# SampleName = Cholesterol +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = HVYWMOMLDIMFJA-LBHVWCRMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.420000 +# NumPeaks = 281 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +39 0.021455 +39.299999 0.021455 +41 0.128728 +41.299999 0.107273 +43.052308 1.394551 +43.900002 0.010727 +44.099998 0.010727 +51.099998 0.021455 +51.5 0.010727 +52.099998 0.010727 +53.1 0.085818 +55.046254 6.586569 +57.094278 14.996782 +58.400002 0.010727 +62.799999 0.010727 +63 0.010727 +63.65 0.021455 +63.900002 0.021455 +64.25 0.021455 +64.75 0.107273 +67.083844 18.193521 +69.067922 33.04012 +71.073377 16.35915 +72.033333 0.064364 +72.699997 0.010727 +74.5 0.010727 +75.099998 0.010727 +75.549999 0.021455 +75.850002 0.021455 +76.224998 0.042909 +77.087097 0.665093 +77.599998 0.096546 +79.020669 10.587857 +81.087531 70.714439 +83.098412 36.483587 +85.047178 5.320747 +86.049999 0.021455 +87.699997 0.010727 +88.300003 0.021455 +88.599998 0.010727 +89 0.021455 +89.7 0.171637 +91.0464 10.727312 +93.083012 37.255954 +95.034199 100 +97.09657 22.516627 +98 0.053637 +98.224998 0.042909 +98.883335 0.064364 +99.199997 0.075091 +101.75 0.021455 +102.099998 0.021455 +102.300003 0.010727 +103.072221 0.193092 +105.01775 36.987771 +107.025657 42.480154 +109.068219 83.844669 +111.074441 6.715297 +111.900002 0.021455 +112.599998 0.032182 +112.922223 0.096546 +113.216665 0.064364 +114.5 0.010727 +114.875002 0.042909 +115.099998 0.042909 +117.067742 1.99528 +119.024611 32.428663 +121.055794 29.993564 +123.026468 24.479725 +125.024801 1.340914 +126.450001 0.042909 +126.900002 0.032182 +127.325003 0.042909 +127.699997 0.042909 +128 0.042909 +128.199997 0.064364 +128.984618 0.27891 +129.356248 0.171637 +131.067742 5.320747 +133.067974 36.644497 +135.047668 58.42094 +137.081648 6.897661 +137.899994 0.010727 +138.399994 0.010727 +138.699997 0.032182 +139.150002 0.085818 +140.899994 0.010727 +141.399994 0.021455 +141.849998 0.021455 +142.199997 0.021455 +143.059998 0.375456 +143.699997 0.107273 +145.038855 10.491311 +147.090504 73.428449 +149.081478 24.672817 +151.155883 1.823643 +151.899994 0.010727 +153.399994 0.021455 +154.199997 0.010727 +154.849998 0.021455 +155.600006 0.010727 +156.100006 0.032182 +157.212501 0.343274 +159.092622 11.049131 +161.073318 66.981334 +163.108928 9.611671 +164.399994 0.075091 +165.067606 1.523278 +165.899994 0.010727 +166.100006 0.010727 +167.300003 0.010727 +167.699997 0.010727 +168.75 0.021455 +169 0.010727 +169.199997 0.032182 +169.5 0.021455 +169.899994 0.010727 +170.300003 0.010727 +171.167855 0.300365 +171.812498 0.171637 +173.089325 6.833298 +175.077572 18.558249 +176.125004 0.085818 +177.153135 3.250375 +178.374996 0.042909 +179.225175 1.534006 +180.800003 0.021455 +181.100006 0.010727 +183 0.021455 +183.199997 0.010727 +183.899994 0.032182 +185.116214 0.396911 +187.142038 6.736752 +187.857895 0.203819 +188.199997 0.107273 +189.16049 9.611671 +190.32857 0.075091 +191.130589 1.823643 +193.19752 2.596009 +194.600006 0.010727 +195.300003 0.010727 +196.949997 0.021455 +197.800003 0.010727 +198.266668 0.064364 +199.074071 0.579275 +201.113486 8.431667 +203.130882 7.294572 +204.399994 0.064364 +205.146611 2.531646 +206.299998 0.032182 +207.098915 0.986913 +207.899994 0.010727 +208.100006 0.010727 +208.699997 0.010727 +209.100006 0.010727 +211 0.021455 +211.349998 0.021455 +212.199997 0.010727 +213.159091 0.472002 +215.119813 13.752414 +217.14968 3.368376 +218.199997 0.010727 +219.166666 1.99528 +220.300003 0.021455 +220.5 0.010727 +221.115385 0.27891 +221.399994 0.128728 +221.800003 0.010727 +223.199997 0.010727 +224.600006 0.010727 +225.600006 0.010727 +226 0.010727 +227.100006 0.064364 +227.383329 0.064364 +227.600006 0.010727 +228.399994 0.085818 +229.167193 5.42802 +231.123424 1.190732 +232.399994 0.032182 +233.178047 3.518558 +235.079996 0.107273 +235.459998 0.107273 +236 0.010727 +236.399994 0.010727 +236.699997 0.010727 +237 0.010727 +239 0.064364 +239.5 0.010727 +240.25 0.021455 +241.199997 0.107273 +243.214458 5.342201 +245.215586 1.652006 +246.100006 0.021455 +246.349998 0.064364 +247.22471 2.778374 +248.300003 0.010727 +248.5 0.010727 +249.100006 0.010727 +249.600006 0.010727 +251 0.010727 +253 0.010727 +253.199997 0.032182 +254.100006 0.021455 +255.154168 0.514911 +255.5 0.150182 +256.278385 0.396911 +257.222467 3.915469 +259.278423 9.246943 +260.150009 0.042909 +260.700012 0.010727 +261.188892 1.15855 +262.899994 0.010727 +264.600006 0.010727 +264.799988 0.010727 +266.100006 0.010727 +267.5 0.010727 +269.199997 0.042909 +270 0.032182 +270.399994 0.010727 +270.600006 0.021455 +271.21818 0.708003 +272.150009 0.021455 +272.399994 0.021455 +273.307548 4.54838 +274.799988 0.021455 +275.453333 0.16091 +281.899994 0.010727 +282.100006 0.010727 +283.200012 0.021455 +283.799988 0.010727 +284.299988 0.053637 +284.974072 0.579275 +286 0.010727 +286.200012 0.032182 +287.273731 2.531646 +288.200012 0.010727 +289.200002 0.032182 +290.949997 0.021455 +291.700012 0.010727 +297.200002 0.032182 +298.100006 0.021455 +298.5 0.042909 +299.29 0.643639 +300.349991 0.021455 +300.600006 0.021455 +301.315627 0.343274 +303.5 0.010727 +306.799988 0.010727 +309.100006 0.010727 +310.700012 0.010727 +311.25 0.021455 +312 0.021455 +312.449997 0.064364 +313.403332 0.643639 +314.650009 0.021455 +322.299988 0.010727 +324.5 0.010727 +325.449997 0.085818 +326.100006 0.021455 +326.299988 0.021455 +326.600006 0.010727 +327 0.032182 +327.399999 0.128728 +333.100006 0.010727 +335.100006 0.010727 +339 0.021455 +339.200012 0.021455 +339.899994 0.010727 +340.25 0.064364 +340.849991 0.021455 +341.399994 0.042909 +341.849991 0.021455 +350.899994 0.010727 +351.100006 0.032182 +353.200012 0.010727 +353.650009 0.021455 +354.399996 0.139455 +367.299988 0.010727 +367.849991 0.021455 +368.200012 0.010727 +369.382825 11.242223 + +# SampleName = Androstenedione +# InChI = InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1 +# InChIKey = AEMFNILZOJDQLW-WFZCBACDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 99.44392800002788 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.300000 +# NumPeaks = 263 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +37.700001 0.002127 +38.800001 0.008508 +39.225 0.008508 +39.5 0.004254 +41.129384 0.448822 +41.700001 0.006381 +41.900002 0.008508 +43.08766 0.999745 +44.599998 0.004254 +44.85 0.012763 +45.2375 0.017017 +45.599998 0.002127 +50.099998 0.002127 +50.299999 0.002127 +50.5 0.002127 +50.700001 0.006381 +51.099998 0.010636 +51.700001 0.002127 +52.025 0.008508 +52.299999 0.012763 +53.117442 0.182932 +55.082074 2.195184 +56.1875 0.017017 +57.073958 0.204203 +57.900002 0.002127 +58.15 0.004254 +58.75 0.008508 +59.166665 0.012763 +62.375001 0.008508 +63 0.002127 +63.400002 0.002127 +63.599998 0.002127 +65.189999 0.127627 +67.101733 3.190675 +69.103091 4.541394 +70.199997 0.017017 +71.065 0.212712 +71.900002 0.002127 +72.800003 0.002127 +73.099998 0.002127 +73.350002 0.004254 +74.800003 0.002127 +75 0.002127 +75.992857 0.02978 +77.090497 1.96971 +79.052847 18.08049 +81.112287 15.304603 +83.080346 4.545648 +84.291667 0.051051 +84.599998 0.012763 +85.124242 0.070195 +85.900002 0.002127 +87.300003 0.004254 +88 0.002127 +88.699997 0.006381 +89.199997 0.01489 +91.052321 5.362461 +93.101408 4.228708 +95.104994 4.686038 +97.09997 100 +99.1 0.042542 +99.800003 0.004254 +100.099998 0.002127 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0.718965 +156.11617 0.499872 +157.15127 0.838084 +159.145679 1.033779 +160.326662 0.031907 +161.090476 0.357356 +161.899994 0.002127 +162.125004 0.008508 +163.226666 0.063813 +165.116101 0.251 +166.006664 0.063813 +167.167469 0.353101 +168.169792 0.204203 +169.095299 0.995491 +171.103682 0.69344 +173.190142 0.604101 +174.086666 0.031907 +175.146667 0.09572 +175.800003 0.002127 +176.100001 0.019144 +176.841666 0.025525 +177.25 0.042542 +179.227273 0.116991 +181.196682 0.448822 +182.2403 0.142517 +183.165 0.467966 +184.190908 0.046797 +185.174874 0.846592 +186.059091 0.093593 +187.201769 0.240364 +188.800003 0.006381 +189.115386 0.055305 +190.174999 0.008508 +190.800003 0.006381 +191.100006 0.012763 +191.300003 0.010636 +191.600006 0.002127 +192.016668 0.012763 +192.800003 0.008508 +193.277774 0.038288 +194.061542 0.055305 +195.108045 0.185059 +196.189473 0.202076 +197.234786 0.097847 +197.800003 0.010636 +198.18462 0.027653 +199.26607 0.238237 +200.247998 0.053178 +201.227941 0.289288 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+235.5 0.002127 +236 0.01489 +236.399994 0.004254 +236.600006 0.002127 +237.699997 0.002127 +238.349998 0.004254 +238.699997 0.004254 +239.160004 0.021271 +240.300003 0.010636 +240.5 0.006381 +241.349998 0.02978 +242.100006 0.01489 +242.600006 0.006381 +243.137503 0.034034 +244.202634 0.08083 +245 0.006381 +245.300003 0.004254 +245.600006 0.004254 +248.899994 0.006381 +249.399994 0.002127 +250.199997 0.004254 +251.066671 0.025525 +251.364706 0.036161 +251.899994 0.002127 +252.699997 0.002127 +253.399994 0.004254 +254.333338 0.012763 +254.800003 0.004254 +255.300003 0.004254 +255.800003 0.002127 +256 0.002127 +256.600006 0.002127 +257.100002 0.017017 +257.575005 0.008508 +257.974998 0.008508 +259.283338 0.051051 +266.700012 0.002127 +267.700012 0.004254 +268 0.002127 +269.050003 0.021271 +269.299988 0.017017 +270.399994 0.002127 +270.899994 0.006381 +271.5 0.004254 +271.700012 0.008508 +271.937496 0.017017 +272.233337 0.012763 +272.600006 0.004254 +284.700012 0.002127 +285.200012 0.004254 +285.399994 0.002127 +286 0.004254 +287.172727 0.046797 + +# SampleName = Coprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = QYIXCDOBOSTCEI-WXXXDBQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.466000 +# NumPeaks = 277 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +39.1 0.112465 +39.799999 0.018744 +41.199999 0.693533 +41.799999 0.037488 +43.043352 3.242737 +43.900002 0.018744 +51.049999 0.037488 +52.599998 0.037488 +53.22 0.187441 +55.061322 15.313964 +56.043749 0.299906 +57.115846 12.183693 +58.300001 0.056232 +58.599998 0.018744 +58.799999 0.018744 +59.200001 0.018744 +60.900002 0.018744 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0.018744 +356.600006 0.018744 +368.799988 0.018744 +369.899994 0.018744 +371 0.037488 +371.399994 0.018744 +371.700012 0.037488 +372.299988 0.018744 +382.899994 0.018744 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 230 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39 0.137174 +39.85 0.274348 +40.25 0.274348 +40.878572 1.920439 +41.154166 3.292181 +41.900002 0.137174 +42.099998 0.137174 +42.299999 0.137174 +42.675 0.548697 +43 1.097394 +43.299999 0.823045 +50.099998 0.137174 +50.400002 0.137174 +50.799999 0.411523 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+309.899994 0.010542 +310.200012 0.010542 +311 0.010542 +311.575005 0.042167 +312.399999 0.063251 +313.373529 3.584229 +314.399994 0.021084 +314.600006 0.010542 +315.075005 0.042167 +315.650009 0.042167 +325.200012 0.021084 +325.449997 0.021084 +325.899994 0.010542 +326.100006 0.010542 +326.399994 0.021084 +326.700012 0.010542 +327.417642 0.358423 +328.349991 0.021084 +336.299988 0.010542 +337 0.010542 +337.5 0.010542 +337.700012 0.010542 +340.166677 0.063251 +340.600006 0.021084 +341.407142 0.295172 +341.899994 0.010542 +346.600006 0.010542 +351.15626 0.16867 +351.774994 0.042167 +353.600006 0.010542 +354.100006 0.021084 +354.5 0.063251 +355 0.010542 +364.899994 0.010542 +366.5 0.010542 +367.150009 0.021084 +367.399994 0.031626 +367.799988 0.084335 +369.433397 100 +370.700012 0.010542 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 369.431000 +# NumPeaks = 315 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000001000010001001000100110100000000111001000000001010101011010110000100111000000000000000000000000000 +37.85 0.025013 +38.971429 0.087544 +39.5 0.025013 +39.700001 0.012506 +40.400002 0.050025 +41.238889 0.90045 +41.700001 0.037519 +43.072844 6.815908 +43.900002 0.012506 +49.900002 0.012506 +50.966666 0.075038 +52.299999 0.012506 +53.200001 0.10005 +55.054023 23.936968 +57.110784 32.703852 +58.35 0.025013 +58.65 0.025013 +59.900002 0.012506 +61.099998 0.012506 +61.35 0.025013 +63.35 0.025013 +63.700001 0.012506 +64 0.012506 +64.25 0.050025 +65.175 0.6003 +67.108142 50.075038 +69.088333 70.96048 +71.115229 23.486743 +72.599998 0.012506 +74.900002 0.012506 +75.800003 0.037519 +77.051724 2.176088 +79.009306 29.027014 +81.08982 100 +83.097091 28.376688 +85.083505 3.63932 +85.699997 0.037519 +87.300003 0.012506 +88.599998 0.037519 +89.400002 0.062531 +91.039704 23.686843 +93.076623 52.213607 +95.058173 88.444222 +96 0.212606 +97.108043 9.329665 +98.400002 0.012506 +98.599998 0.012506 +98.900002 0.012506 +99.099998 0.025013 +99.599998 0.012506 +101.699997 0.025013 +101.900002 0.012506 +102.199997 0.012506 +102.980488 0.512756 +105.04271 50.950475 +107.036466 54.702351 +109.091665 60.617809 +110.5 0.175088 +111.155171 1.450725 +113.099998 0.012506 +113.300003 0.012506 +113.850002 0.025013 +114.400002 0.012506 +114.800003 0.062531 +115.119998 0.250125 +116.185711 0.175088 +117.088986 4.314657 +119.064957 36.08054 +121.108344 29.977489 +123.07 11.88094 +123.900002 0.025013 +124.099998 0.012506 +124.400002 0.012506 +124.9875 0.10005 +125.242856 0.087544 +125.599998 0.012506 +125.800003 0.012506 +126.900002 0.012506 +127.599998 0.050025 +128.085714 0.175088 +129.183332 0.30015 +131.155 7.753877 +133.12055 30.427714 +135.107738 31.353177 +137.155 2.251126 +138.25 0.025013 +138.600006 0.037519 +138.800003 0.062531 +139 0.012506 +139.199997 0.012506 +141.160004 0.062531 +142.066671 0.075038 +142.300003 0.037519 +142.5 0.037519 +142.699997 0.125063 +143.056667 0.750375 +145.082884 15.782891 +147.134659 39.61981 +149.13263 15.407704 +150.25 0.025013 +151.119051 0.525263 +153.5 0.012506 +154 0.012506 +154.650002 0.050025 +155.199997 0.075038 +155.399994 0.037519 +155.699997 0.012506 +155.899994 0.012506 +157.11579 0.475238 +158.124003 0.312656 +159.109889 10.117559 +161.134446 23.5993 +163.174584 3.001501 +164.699997 0.075038 +165.203843 0.325163 +167.199997 0.012506 +167.399994 0.012506 +167.699997 0.012506 +168.349998 0.025013 +168.766668 0.075038 +169.100006 0.037519 +169.399994 0.062531 +169.849998 0.025013 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0.012506 +252.600006 0.012506 +253.199997 0.012506 +254.100006 0.012506 +254.899994 0.037519 +255.100006 0.037519 +255.5 0.050025 +255.899994 0.025013 +256.328565 0.087544 +256.700012 0.050025 +257.291998 0.625313 +258.200012 0.037519 +259.180952 0.525263 +259.5 0.162581 +261.266668 0.150075 +263.5 0.025013 +264.799988 0.012506 +265 0.012506 +265.200012 0.012506 +266 0.025013 +267.100006 0.025013 +269.100006 0.037519 +269.600006 0.012506 +269.799988 0.037519 +270.200012 0.012506 +271.025002 0.050025 +271.799988 0.025013 +272.100006 0.025013 +273.100006 0.175088 +274.600006 0.012506 +275.100006 0.025013 +275.399994 0.012506 +275.899994 0.012506 +277.399994 0.012506 +277.799988 0.012506 +281.5 0.012506 +282.25 0.025013 +283.050003 0.025013 +283.349991 0.050025 +284.150009 0.050025 +284.5 0.025013 +284.899994 0.050025 +285.299988 0.037519 +285.600006 0.037519 +286.700012 0.012506 +287.299988 0.087544 +287.550003 0.125063 +289.100006 0.012506 +294.200012 0.012506 +296.849991 0.025013 +297.5 0.012506 +297.700012 0.025013 +297.899994 0.012506 +298.200012 0.025013 +299.125008 0.050025 +299.5 0.087544 +300.100006 0.012506 +300.799988 0.012506 +301.25 0.050025 +301.550003 0.050025 +301.799988 0.012506 +307.5 0.012506 +308.600006 0.012506 +309.399994 0.012506 +311.050003 0.025013 +311.299988 0.012506 +311.600006 0.037519 +312.5 0.012506 +313.300001 0.225113 +314.200012 0.012506 +315.5 0.012506 +321.5 0.012506 +324.299988 0.012506 +325.050003 0.025013 +325.299988 0.037519 +325.550003 0.025013 +325.949997 0.025013 +326.5 0.012506 +327.100006 0.037519 +327.899994 0.012506 +339 0.012506 +340.100006 0.025013 +340.5 0.012506 +341 0.012506 +341.799988 0.012506 +349.799988 0.012506 +351.200012 0.012506 +354 0.025013 +354.299988 0.025013 +354.5 0.012506 +354.700012 0.012506 +369.414283 0.350175 +379.700012 0.10005 + +# SampleName = beta-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1 +# InChIKey = VOXZDWNPVJITMN-LESVLKBLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.000000 +# NumPeaks = 225 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +38.5 0.009533 +38.900002 0.028599 +39.200001 0.047664 +39.9 0.028599 +41.090083 1.15348 +43.116271 2.812202 +43.900002 0.028599 +44.099998 0.009533 +44.900002 0.009533 +45.200001 0.009533 +50.5 0.009533 +50.799999 0.019066 +51.2 0.047664 +51.900002 0.028599 +52.099998 0.028599 +52.915791 0.36225 +55.086345 14.242135 +56.299999 0.019066 +56.5 0.028599 +57 0.142993 +58.700001 0.019066 +59.028571 0.06673 +61.099998 0.009533 +62.700001 0.019066 +63.049999 0.019066 +63.799999 0.057197 +65.159316 2.50715 +67.1123 57.816969 +69.120466 7.35939 +70.199997 0.028599 +70.900002 0.019066 +72.599998 0.019066 +73 0.019066 +73.900002 0.009533 +75.149998 0.038132 +75.5 0.028599 +75.699997 0.047664 +77.067526 7.397521 +77.900002 0.181125 +79.06342 18.398475 +81.120157 26.768351 +82.549999 0.057197 +82.860002 0.190658 +83.2 0.200191 +85 0.009533 +86.199997 0.009533 +86.400002 0.009533 +87.400002 0.019066 +87.599998 0.009533 +88.199997 0.047664 +88.400002 0.038132 +88.699997 0.028599 +89.199997 0.123928 +91.077368 40.85796 +93.128854 6.739752 +95.053961 21.78265 +96.400002 0.028599 +96.699997 0.038132 +97.149998 0.019066 +100 0.009533 +100.699997 0.019066 +101.099998 0.028599 +101.300003 0.076263 +103.075866 7.702574 +105.050615 57.368923 +107.043492 24.461392 +109.101292 7.378456 +109.900002 0.009533 +110.099998 0.009533 +110.900002 0.009533 +111.699997 0.009533 +111.900002 0.009533 +112.099998 0.019066 +115.062086 36.00572 +116.115407 19.675882 +117.063338 5.824595 +117.699997 0.142993 +119.074468 2.240229 +121.103065 2.488084 +122.199997 0.009533 +122.599998 0.028599 +122.800003 0.038132 +123.099998 0.057197 +124 0.009533 +124.800003 0.028599 +125.124998 0.038132 +127.048505 10.200191 +128.087598 2.459485 +129.089404 10.076263 +131.141513 52.793136 +133.110066 73.307912 +134.300003 0.047664 +135.175 0.381316 +135.800003 0.019066 +136.699997 0.009533 +137.374996 0.038132 +139.181634 0.934223 +141.132511 57.588179 +144.07531 100 +146.166177 0.648236 +147.166346 1.982841 +147.800003 0.009533 +148.399994 0.009533 +148.699997 0.009533 +149.100006 0.009533 +150.399994 0.009533 +151.066671 0.114395 +152.131249 0.610105 +152.822222 0.257388 +154.025002 0.076263 +155.080951 1.000953 +155.699997 0.076263 +155.899994 0.06673 +157.120173 7.702574 +159.111203 82.70734 +160.100006 0.076263 +161.050001 0.343184 +163.399994 0.009533 +163.600006 0.009533 +163.800003 0.009533 +165.143479 0.657769 +165.968419 0.181125 +166.338462 0.123928 +167.184211 0.36225 +169.037821 2.974261 +170.100006 0.152526 +171.054167 0.686368 +171.699997 0.019066 +172.125004 0.038132 +173.131251 0.915157 +174.699997 0.009533 +174.899994 0.028599 +176.5 0.019066 +177.100006 0.009533 +177.300003 0.019066 +177.699997 0.019066 +178.125 0.076263 +178.650002 0.019066 +179.100006 0.06673 +179.650002 0.076263 +181.149999 0.228789 +183.06923 0.49571 +184.128206 0.371783 +185.231817 0.209724 +185.5 0.06673 +185.899994 0.009533 +186.399994 0.009533 +186.699997 0.009533 +187.100001 0.057197 +187.5 0.009533 +188.699997 0.019066 +191.349998 0.019066 +192.199997 0.019066 +192.949997 0.019066 +193.199997 0.009533 +193.399994 0.028599 +193.700002 0.028599 +194.100006 0.019066 +194.600006 0.019066 +195.160004 0.190658 +195.600006 0.047664 +195.899994 0.047664 +196.199997 0.057197 +196.399994 0.038132 +196.974998 0.152526 +197.399994 0.085796 +197.983332 0.057197 +198.199997 0.047664 +198.600006 0.038132 +199.064286 0.266921 +200.300003 0.009533 +200.5 0.009533 +201.600006 0.009533 +201.800003 0.009533 +203.399999 0.028599 +205.100006 0.009533 +206.300003 0.009533 +207.150002 0.019066 +208.100006 0.009533 +208.600006 0.009533 +209 0.019066 +209.399994 0.028599 +209.849998 0.038132 +210.5 0.019066 +210.937496 0.076263 +211.199997 0.057197 +211.899994 0.009533 +212.349998 0.038132 +212.650002 0.019066 +213.100006 0.038132 +213.300003 0.028599 +220.800003 0.009533 +221.100006 0.019066 +221.399994 0.009533 +222.100006 0.009533 +222.349998 0.019066 +222.799998 0.028599 +223.174999 0.038132 +223.899994 0.009533 +224.399994 0.009533 +224.699997 0.028599 +225.100006 0.028599 +225.366664 0.057197 +226.144738 0.36225 +227 0.019066 +227.399994 0.019066 +232.699997 0.009533 +235.699997 0.009533 +238.699997 0.009533 +238.899994 0.019066 +239.199997 0.009533 +239.399994 0.028599 +240.5 0.009533 +250.899994 0.009533 +251.899994 0.019066 +252.300003 0.019066 +252.5 0.009533 +252.699997 0.009533 +252.899994 0.019066 +253.399994 0.028599 +254 0.009533 +255.166667 0.057197 +255.399994 0.028599 +255.699997 0.019066 +290.5 0.009533 + +# SampleName = 5-beta-Androstan-17-beta-ol-3-one +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = NVKAWKQGWWIWPM-NOLKSFPRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.100000 +# NumPeaks = 274 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.900002 0.066379 +39.099998 0.165948 +40 0.199137 +41.160377 3.518088 +42.299999 0.331895 +43.08 3.982741 +44.5 0.066379 +44.799999 0.03319 +45.099998 0.03319 +48.200001 0.03319 +50.400002 0.099569 +50.599998 0.03319 +50.799999 0.03319 +51 0.066379 +51.700001 0.03319 +52 0.066379 +52.200001 0.066379 +53.114286 2.323266 +55.114591 26.385662 +56.058332 0.398274 +57.163265 1.626286 +58.65 0.066379 +59 0.03319 +59.400002 0.066379 +63.233334 0.199137 +63.599998 0.03319 +63.85 0.066379 +65.17077 4.314637 +67.12719 54.563558 +69.055294 5.642217 +70.350002 0.132758 +71.124998 0.265516 +72.199997 0.03319 +73.300003 0.03319 +74.099998 0.03319 +75 0.066379 +75.972223 0.597411 +77.070629 43.279124 +79.044074 78.692333 +81.118975 57.019582 +82.099998 0.232327 +83.085937 2.124129 +84.300003 0.03319 +85.099998 0.165948 +85.350002 0.066379 +88.699997 0.066379 +91.050083 100 +93.111694 55.625622 +95.087408 31.629605 +96.099998 0.099569 +97.116363 3.650846 +97.916668 0.199137 +98.400002 0.03319 +98.900002 0.099569 +101 0.066379 +101.400002 0.066379 +101.800003 0.132758 +103.031147 4.04912 +105.077918 63.126452 +107.059302 11.417192 +109.076577 3.684036 +110.049999 0.066379 +110.425001 0.132758 +111 0.199137 +111.300003 0.099569 +112.599998 0.03319 +112.900002 0.03319 +113.300003 0.03319 +113.639998 0.165948 +115.043805 7.50083 +117.125686 16.926651 +119.121428 17.65682 +120.399999 0.464653 +121.032468 2.555592 +121.950001 0.066379 +122.971429 0.929306 +124.099998 0.03319 +125.300003 0.099569 +125.599998 0.03319 +127.090475 1.39396 +128.10363 8.230999 +129.098887 17.889147 +130.149106 7.434451 +131.155193 11.184866 +131.883329 0.199137 +133.155385 4.314637 +133.800003 0.03319 +134.5 0.165948 +135.13158 1.261201 +135.600006 0.03319 +135.899994 0.03319 +136.800003 0.066379 +137.300003 0.099569 +137.600006 0.03319 +139 0.03319 +139.199997 0.099569 +140.139999 0.165948 +141.183332 1.194822 +142.12716 5.376701 +143.116114 7.002987 +144.127777 3.584467 +145.155386 6.471955 +146.229999 0.331895 +147.173079 1.725855 +147.899994 0.03319 +148.300003 0.03319 +148.899994 0.066379 +149.174999 0.132758 +149.899994 0.03319 +150.199997 0.03319 +150.75 0.066379 +151 0.03319 +151.199997 0.03319 +151.650002 0.066379 +152.100003 0.431464 +152.800003 0.165948 +153.150002 0.265516 +153.474998 0.132758 +153.699997 0.132758 +154.200002 0.597411 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+223.25 0.066379 +223.899994 0.066379 +224.600006 0.132758 +224.929996 0.331895 +225.300001 0.232327 +226.192984 1.891802 +226.928569 0.232327 +227.199997 0.165948 +227.399994 0.165948 +227.674999 0.132758 +228.188889 0.597411 +229.300003 0.331895 +229.825001 0.132758 +230.200003 0.331895 +230.699997 0.066379 +231.399994 0.03319 +232.5 0.03319 +237.050003 0.066379 +237.300003 0.03319 +238.100006 0.03319 +238.300003 0.03319 +238.899994 0.132758 +239.199997 0.199137 +239.399994 0.232327 +239.899999 0.099569 +240.899994 0.099569 +241.300003 0.03319 +241.5 0.03319 +241.699997 0.03319 +242.183332 0.199137 +242.899994 0.165948 +243.399994 0.199137 +243.899994 0.099569 +244.25 0.199137 +245 0.232327 +245.399994 0.03319 +245.600006 0.03319 +252 0.03319 +252.300003 0.03319 +253.699997 0.03319 +255 0.03319 +255.449997 0.132758 +256.100006 0.03319 +256.299988 0.03319 +257 0.099569 +257.5 0.099569 +258 0.03319 +262.100006 0.03319 +270.650009 0.066379 +271 0.03319 +271.600006 0.03319 +272.949997 0.066379 +273.5 0.03319 + +# SampleName = Campesterol +# InChI = InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = SGNBVLSWZMBQTH-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.400000 +# NumPeaks = 317 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.700001 0.041485 +39.200001 0.020743 +39.599998 0.020743 +41.183334 0.124456 +43.132558 1.783862 +50.799999 0.041485 +52.900001 0.103713 +53.55 0.08297 +55.060102 8.110351 +57.122484 26.384568 +58.400002 0.020743 +58.599998 0.020743 +59.299999 0.041485 +62.200001 0.020743 +64.099998 0.020743 +64.84286 0.145198 +65.416668 0.124456 +65.758334 0.248911 +66 0.124456 +67.134371 16.656295 +69.088956 30.802738 +71.135855 27.421697 +72.400002 0.062228 +75.5 0.020743 +76 0.062228 +77.032143 1.161585 +79.043028 10.412777 +81.112131 75.233354 +83.124197 33.602987 +85.079585 11.989214 +86.300003 0.062228 +89.099998 0.08297 +89.850002 0.207426 +91.053069 11.491392 +93.10243 37.564821 +95.06229 100 +97.152465 29.45447 +98.300003 0.020743 +98.599998 0.020743 +98.800003 0.062228 +99.099998 0.165941 +101.199997 0.020743 +101.649998 0.041485 +101.900002 0.020743 +102.199997 0.062228 +102.880002 0.207426 +103.800003 0.248911 +105.074286 33.395561 +107.045734 45.218834 +109.114308 79.444099 +111.131439 10.952085 +112 0.020743 +112.599998 0.062228 +113.025 0.08297 +113.300003 0.041485 +114.699997 0.020743 +114.966667 0.124456 +115.400002 0.103713 +115.800003 0.041485 +116.199997 0.041485 +117.189855 1.431238 +117.699997 0.186683 +119.091124 30.616055 +121.10658 33.416304 +123.078424 27.110558 +125.11 2.48911 +125.900002 0.020743 +126.5 0.020743 +127 0.08297 +128.199997 0.041485 +128.449997 0.041485 +128.775002 0.08297 +129.050003 0.331881 +129.766668 0.124456 +130.100006 0.041485 +131.189247 3.858121 +131.791669 0.248911 +133.167729 33.22962 +135.125031 68.450529 +137.146544 9.002282 +138 0.062228 +138.300003 0.020743 +138.5 0.020743 +139 0.08297 +139.300003 0.165941 +139.699997 0.020743 +140.5 0.020743 +140.924995 0.08297 +141.199997 0.041485 +142.399994 0.020743 +143.100001 0.290396 +145.137866 9.914955 +147.161756 96.86787 +149.161922 28.707737 +150 0.124456 +151.183609 2.530595 +151.899994 0.062228 +152.199997 0.020743 +152.5 0.020743 +153.2 0.103713 +154.800003 0.041485 +155 0.020743 +155.199997 0.020743 +155.899994 0.020743 +156.199997 0.041485 +157.228572 0.290396 +159.174368 11.491392 +161.157255 89.193113 +162.5 0.64302 +163.173577 13.109313 +165.186957 1.908318 +166.5 0.020743 +167.600006 0.041485 +168.600006 0.020743 +169 0.062228 +169.5 0.020743 +170.699997 0.103713 +171.140002 0.207426 +171.399994 0.103713 +171.75 0.124456 +172.050003 0.165941 +173.200515 8.048123 +175.173504 30.138975 +176.199997 0.145198 +177.235294 5.641983 +178.050003 0.08297 +178.399994 0.020743 +179.337837 1.534951 +180.899994 0.020743 +181.399994 0.020743 +182.949997 0.041485 +184.966666 0.497822 +185.349998 0.456337 +186.208331 0.248911 +187.191956 9.541589 +187.899994 0.08297 +188.125004 0.248911 +189.221589 16.718523 +190.199997 0.08297 +191.23158 1.576436 +192.399994 0.041485 +193.222916 0.995644 +194.300003 0.041485 +196.600006 0.020743 +197.100006 0.041485 +198.100006 0.020743 +199.1 0.539307 +201.18658 16.075503 +203.257828 14.706492 +204.100006 0.020743 +204.600006 0.103713 +205.185716 1.161585 +206.25 0.041485 +207.195654 0.954159 +212.5 0.020743 +212.924995 0.165941 +213.224998 0.331881 +215.223299 24.393279 +217.262353 7.052479 +217.899994 0.020743 +218.100006 0.020743 +219.2 1.659407 +220.600006 0.062228 +221.299999 0.622278 +223.800003 0.020743 +225.100006 0.020743 +225.449997 0.041485 +226.100006 0.020743 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0.041485 +305.700012 0.020743 +311.799988 0.020743 +312.150009 0.041485 +312.399994 0.020743 +313.100006 0.228168 +313.533335 0.373367 +314.399994 0.020743 +315 0.062228 +315.513334 0.311139 +316.299988 0.020743 +323.100006 0.020743 +325.150009 0.041485 +326.5 0.020743 +327.342648 1.410496 +328.299988 0.020743 +336.299988 0.020743 +339.100006 0.041485 +340.150009 0.041485 +340.5 0.103713 +340.799988 0.020743 +341.525002 0.165941 +341.899994 0.020743 +342.399994 0.041485 +350.399994 0.020743 +350.799988 0.041485 +351 0.020743 +351.299988 0.020743 +351.5 0.020743 +353 0.020743 +353.600006 0.041485 +353.799988 0.020743 +354.050003 0.041485 +354.299988 0.062228 +354.899994 0.062228 +355.349998 0.165941 +356.100006 0.020743 +359.5 0.020743 +365.349991 0.041485 +367.5 0.020743 +367.700012 0.020743 +368.140009 0.103713 +368.54286 0.145198 +369.100006 0.020743 +381.799988 0.041485 +382.100006 0.020743 +382.700012 0.228168 +383.458317 20.203277 +384.399994 0.062228 + +# SampleName = 5-beta-Androstane-3-alpha,17-beta-diol +# InChI = InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = CBMYJHIOYJEBSB-GCFMDFLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.300000 +# NumPeaks = 203 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111011000000100010101011010010101100111000000000000000000000000000 +38.599998 0.009781 +39.400002 0.019562 +40.900002 0.097809 +42 0.009781 +42.299999 0.009781 +42.900001 0.097809 +43.25 0.078247 +43.5 0.029343 +50.900002 0.009781 +51.200001 0.019562 +51.400002 0.009781 +52.799999 0.029343 +53.299999 0.029343 +55.087267 3.149452 +57.117391 0.449922 +58.400002 0.048905 +59.099998 0.009781 +64.049999 0.019562 +64.5 0.019562 +64.900002 0.058685 +65.216667 0.117371 +67.121441 16.422144 +69.09375 7.824726 +69.900002 0.019562 +70.300003 0.009781 +70.599998 0.009781 +70.9875 0.078247 +71.300003 0.048905 +75.300003 0.019562 +75.599998 0.009781 +76 0.029343 +77.055815 0.841158 +79.055784 11.414319 +81.111528 50.909624 +83.114406 20.911581 +84.25 0.058685 +85 0.058685 +85.599998 0.019562 +87.400002 0.009781 +88.450001 0.019562 +88.699997 0.009781 +89.099998 0.019562 +89.5 0.078247 +91.072944 11.062207 +93.099409 33.108372 +95.082714 64.505086 +97.158197 2.386541 +98.800003 0.009781 +101 0.009781 +101.5 0.009781 +101.900002 0.019562 +102.099998 0.029343 +103.407694 0.254304 +105.060312 28.88302 +107.055688 32.932316 +109.100493 55.614241 +110.199997 0.068466 +110.562499 0.078247 +111.1625 0.625978 +112.549999 0.019562 +114.450001 0.039124 +115.150002 0.117371 +117.020253 1.545383 +119.080565 22.8482 +121.114347 32.179186 +123.083851 14.475743 +123.800003 0.029343 +124.983334 0.117371 +125.300003 0.048905 +125.699997 0.009781 +126.300003 0.009781 +127.599998 0.019562 +127.900002 0.048905 +128.199997 0.019562 +128.449997 0.019562 +129.143749 0.156495 +131.130366 4.284038 +133.134383 23.9241 +135.12954 44.434664 +137.167263 1.643192 +138.300003 0.009781 +138.800003 0.009781 +139.100006 0.009781 +140.699997 0.019562 +141 0.029343 +141.300003 0.039124 +141.974998 0.039124 +142.199997 0.039124 +142.916662 0.176056 +143.199997 0.166275 +145.143056 9.086463 +147.146009 70.57903 +149.164103 38.282473 +150 0.029343 +150.300003 0.019562 +150.800003 0.019562 +151 0.029343 +151.25 0.117371 +152.300003 0.019562 +152.699997 0.009781 +153.100006 0.019562 +153.300003 0.019562 +154.199997 0.009781 +154.899994 0.039124 +155.199997 0.048905 +155.399994 0.029343 +155.600006 0.009781 +155.849998 0.019562 +156.300003 0.019562 +157.248276 0.283646 +159.148433 6.240219 +161.134689 71.674491 +163.193737 9.37011 +164.199997 0.009781 +165 0.039124 +165.449997 0.039124 +167.050003 0.019562 +167.300003 0.009781 +168.199997 0.009781 +169.125 0.078247 +170.128573 0.068466 +170.885716 0.136933 +171.330766 0.127152 +171.800003 0.048905 +173.205148 7.599765 +175.17131 45.852895 +177.250925 1.056338 +178 0.009781 +179.100006 0.019562 +180.800003 0.009781 +181.300003 0.009781 +182.150002 0.019562 +182.449997 0.019562 +183.225 0.156495 +183.650002 0.019562 +185.300003 0.205399 +187.172299 14.123631 +188.127778 0.352113 +189.21654 10.289515 +189.899994 0.019562 +190.199997 0.009781 +190.699997 0.009781 +191.100006 0.039124 +191.399994 0.048905 +193.5 0.019562 +194.349998 0.019562 +195 0.019562 +195.199997 0.009781 +195.399994 0.009781 +195.699997 0.009781 +196 0.009781 +196.399994 0.009781 +196.650002 0.019562 +196.899994 0.048905 +197.170003 0.195618 +197.899994 0.009781 +198.150002 0.039124 +199.108696 0.449922 +201.196938 26.838811 +202.114288 0.273865 +203 0.146714 +208.199997 0.009781 +208.5 0.009781 +209.100006 0.019562 +209.800003 0.019562 +211.050003 0.019562 +211.300003 0.029343 +213.233336 0.234742 +215.25 4.518779 +216 0.029343 +216.300003 0.029343 +216.575005 0.039124 +222.899994 0.009781 +223.974998 0.039124 +224.349998 0.019562 +224.600006 0.019562 +225 0.078247 +225.300003 0.048905 +226.075005 0.039124 +227.1 0.410798 +228.2 1.320423 +229.212121 3.2277 +230 0.009781 +230.600006 0.009781 +235.800003 0.009781 +238.299998 0.029343 +239.199999 0.792254 +240.199997 0.029343 +240.399994 0.019562 +240.899994 0.039124 +241.399994 0.068466 +242.268751 0.938967 +250.399994 0.009781 +252.699997 0.009781 +253.199997 0.009781 +254.399994 0.009781 +254.75 0.078247 +255.24286 0.273865 +257.337304 100 +258.100006 0.127152 +258.700012 0.019562 +259.299988 0.009781 +283.600006 0.009781 + +# SampleName = Coprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = QYIXCDOBOSTCEI-WXXXDBQUSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.466000 +# NumPeaks = 184 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +67 0.006911 +70.900002 0.013823 +71.199997 0.006911 +72.900002 0.006911 +80.875002 0.027645 +81.149998 0.027645 +82.699997 0.006911 +82.900002 0.006911 +83.199997 0.006911 +93.850002 0.013823 +95.046667 0.20734 +96.5 0.006911 +97.033334 0.124404 +105.900002 0.006911 +106.649998 0.013823 +106.900002 0.013823 +108 0.006911 +108.941668 0.165872 +109.300003 0.055291 +109.800003 0.006911 +110.957144 0.048379 +111.277779 0.062202 +113 0.020734 +119.599998 0.006911 +120.5 0.006911 +120.966667 0.041468 +121.375002 0.027645 +122 0.006911 +122.199997 0.006911 +122.450001 0.055291 +122.800003 0.034557 +123.144442 0.062202 +125.066666 0.041468 +125.316669 0.041468 +127.099998 0.006911 +127.300003 0.006911 +128.699997 0.006911 +129.300003 0.006911 +133.899994 0.013823 +134.399994 0.006911 +135.037502 0.221162 +135.699997 0.006911 +135.899994 0.006911 +136.5 0.006911 +137.110002 0.138227 +138.600006 0.006911 +139.050003 0.013823 +139.300003 0.006911 +140.800003 0.006911 +146.799998 0.020734 +148.399994 0.006911 +149.114287 0.290276 +150.891661 0.082936 +151.25 0.124404 +152 0.006911 +153.100006 0.006911 +153.5 0.006911 +161 0.020734 +161.300003 0.013823 +162.399994 0.006911 +163.026087 0.317921 +165.239998 0.138227 +167 0.034557 +174.300003 0.006911 +174.5 0.013823 +175.075005 0.027645 +175.325001 0.027645 +176.199997 0.006911 +177.088 0.345566 +178.399994 0.006911 +179.291304 0.158961 +181.133336 0.041468 +181.699997 0.006911 +189.116671 0.082936 +191.157894 0.26263 +192 0.006911 +193.318182 0.152049 +194.199997 0.006911 +195.199997 0.006911 +201.399994 0.006911 +203.056252 0.221162 +203.5 0.048379 +203.699997 0.006911 +204.936361 0.152049 +205.288884 0.124404 +206.100006 0.006911 +207.173338 0.20734 +214.600006 0.006911 +215 0.006911 +215.25 0.027645 +215.899999 0.062202 +216.300003 0.020734 +217.182353 0.234985 +218.199997 0.006911 +219.12963 0.186606 +221.139999 0.10367 +221.444441 0.124404 +223.300003 0.006911 +230.5 0.013823 +231.328571 0.193517 +231.899994 0.006911 +232.449997 0.013823 +233.208333 0.165872 +234.5 0.006911 +234.800003 0.034557 +235.266666 0.124404 +235.600006 0.020734 +241.100006 0.006911 +241.349998 0.013823 +241.600006 0.006911 +243.300003 0.006911 +243.899994 0.006911 +244.5 0.006911 +245.168888 0.31101 +245.800003 0.006911 +246.600006 0.013823 +247.231818 0.304098 +249.5 0.020734 +249.800003 0.006911 +257.399994 0.013823 +257.650009 0.013823 +258.299988 0.006911 +259.279999 0.20734 +259.700012 0.020734 +261.321051 0.26263 +262.799988 0.006911 +263 0.006911 +263.200012 0.013823 +263.399994 0.013823 +273.274994 0.055291 +273.5 0.034557 +274.449997 0.013823 +275.381248 0.221162 +277.200012 0.006911 +278 0.006911 +279 0.006911 +279.200012 0.006911 +285.100006 0.006911 +286 0.006911 +286.924995 0.027645 +287.33999 0.069113 +289.291667 0.165872 +289.899994 0.006911 +291.299988 0.006911 +293 0.006911 +297.100006 0.006911 +300.200012 0.006911 +301.163644 0.076025 +301.600006 0.006911 +302.5 0.006911 +302.899994 0.006911 +303.399994 0.013823 +303.75 0.013823 +314.200012 0.006911 +314.600006 0.006911 +315 0.034557 +315.200012 0.082936 +315.600006 0.034557 +317 0.006911 +328.200012 0.006911 +329.299988 0.006911 +329.600006 0.006911 +330 0.006911 +338.200012 0.006911 +343.600006 0.006911 +353.600006 0.020734 +353.799988 0.006911 +355 0.013823 +355.349991 0.013823 +355.799988 0.006911 +356.100006 0.006911 +356.399994 0.048379 +359.100006 0.006911 +366.5 0.006911 +367.600006 0.006911 +368.100006 0.006911 +368.299988 0.006911 +368.5 0.006911 +368.949997 0.013823 +369.399994 0.006911 +369.700012 0.027645 +371.414638 100 +372.525002 0.027645 +372.899994 0.006911 + +# SampleName = Epicoprostanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3 +# InChIKey = QYIXCDOBOSTCEI-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.471000 +# NumPeaks = 230 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.5 0.021286 +38.85 0.042571 +39.099998 0.021286 +39.299999 0.042571 +39.900002 0.021286 +40.299999 0.106428 +41.169565 1.95828 +43.055263 8.088548 +44 0.021286 +45.400002 0.021286 +49.299999 0.021286 +51.25 0.085143 +51.950001 0.042571 +52.574999 0.085143 +53.057144 0.297999 +55.059686 32.524479 +57.098636 15.602384 +58 0.063857 +58.299999 0.063857 +58.599998 0.021286 +58.950001 0.042571 +61 0.021286 +61.400002 0.021286 +62 0.021286 +62.799999 0.021286 +63.400002 0.021286 +63.700001 0.021286 +64.861113 0.383142 +65.255554 0.383142 +67.081427 53.405705 +69.074603 42.911877 +70.400002 0.297999 +71.086234 5.257556 +72.049999 0.042571 +72.300003 0.021286 +73.133333 0.255428 +75 0.021286 +77.00678 2.511707 +79.030871 29.097488 +81.079715 98.637718 +83.092027 18.688804 +84.300003 0.063857 +84.699997 0.191571 +85.093103 0.617284 +85.800003 0.021286 +86.900002 0.021286 +88.099998 0.021286 +89.275002 0.085143 +89.5 0.127714 +89.762501 0.170285 +91.042857 15.048957 +93.077974 53.150277 +95.028736 100 +96.257893 0.404427 +97.097059 4.342273 +98.400002 0.021286 +100.800003 0.021286 +101.299999 0.085143 +101.800003 0.021286 +102.926667 0.319285 +103.350002 0.042571 +105.036901 11.536824 +107.026323 31.375053 +109.07586 36.504896 +110.300003 0.063857 +110.683331 0.127714 +111.199997 0.149 +114.800003 0.042571 +115.099998 0.042571 +115.699997 0.021286 +116.25 0.127714 +116.800003 0.127714 +117 0.255428 +117.766668 0.255428 +119.08821 4.874415 +120 0.276713 +121.050968 13.197105 +121.912501 0.170285 +122.98077 2.213708 +125 0.021286 +125.5 0.021286 +127.900002 0.063857 +128.399994 0.021286 +128.699997 0.042571 +128.899994 0.042571 +129.199997 0.042571 +129.699997 0.063857 +129.949997 0.170285 +130.399994 0.127714 +131.062963 0.574713 +132.025925 0.574713 +133.116667 3.320562 +134.116666 0.63857 +135.108228 6.726266 +135.800003 0.085143 +136.266668 0.127714 +137.035714 0.595998 +138.199997 0.021286 +138.600006 0.021286 +141.300003 0.042571 +141.899994 0.042571 +142.199997 0.063857 +142.399994 0.021286 +142.699997 0.042571 +143.399994 0.063857 +143.600006 0.021286 +143.899994 0.085143 +144.216665 0.127714 +145.031581 0.404427 +147.091406 2.724564 +148.149998 0.170285 +149.082525 2.192422 +149.849998 0.042571 +150.899994 0.042571 +151.199997 0.085143 +152.399994 0.021286 +154.199997 0.021286 +155 0.021286 +156.899994 0.063857 +157.699997 0.042571 +158.150002 0.127714 +159.061291 0.659855 +160 0.170285 +160.273332 0.319285 +160.879996 0.425713 +161.800003 0.085143 +162.100006 0.042571 +162.449997 0.042571 +163 0.170285 +163.800003 0.021286 +164.800003 0.042571 +168.300003 0.021286 +169.100006 0.021286 +169.399994 0.042571 +171.300003 0.042571 +171.700002 0.063857 +172.224998 0.085143 +172.600006 0.063857 +173.228572 0.297999 +174 0.085143 +174.349998 0.085143 +174.883329 0.127714 +175.155558 0.191571 +176.100006 0.021286 +177 0.042571 +177.199997 0.063857 +177.600006 0.021286 +178.399994 0.021286 +178.800003 0.021286 +179 0.021286 +179.300003 0.042571 +180.199997 0.021286 +183.399994 0.021286 +185.199997 0.021286 +185.449997 0.042571 +186.199997 0.042571 +186.550003 0.042571 +186.849998 0.085143 +187.5 0.063857 +188.050003 0.042571 +188.399994 0.042571 +188.600006 0.021286 +188.800003 0.063857 +189.333328 0.127714 +191.100006 0.021286 +191.349998 0.042571 +193 0.021286 +200.100006 0.021286 +200.399994 0.021286 +200.949997 0.042571 +201.300003 0.063857 +201.800003 0.021286 +202 0.042571 +202.199997 0.042571 +202.833333 0.127714 +203.300003 0.042571 +213.399994 0.042571 +214.899994 0.042571 +215.5 0.042571 +215.899994 0.042571 +216.600006 0.063857 +216.899994 0.021286 +217.100006 0.021286 +217.300003 0.021286 +219 0.021286 +225.600006 0.042571 +226 0.021286 +226.899994 0.021286 +228.300003 0.021286 +229.100006 0.021286 +229.300003 0.021286 +229.849998 0.042571 +231.150002 0.042571 +235.100006 0.021286 +238.899994 0.021286 +240 0.021286 +241.300003 0.021286 +243.399994 0.021286 +244.100006 0.021286 +245.199997 0.021286 +246.800003 0.021286 +247.899994 0.021286 +248.100006 0.021286 +249.300003 0.021286 +250.800003 0.021286 +251 0.021286 +253.699997 0.021286 +254 0.021286 +255.300003 0.021286 +256.600006 0.021286 +257.200002 0.063857 +258.150009 0.042571 +261.799988 0.021286 +262.899994 0.021286 +264.600006 0.021286 +265.399994 0.021286 +267.100006 0.021286 +268.799988 0.021286 +270.799988 0.021286 +273 0.021286 +275.100006 0.021286 +285.100006 0.021286 +285.299988 0.021286 +287.150009 0.042571 +312.799988 0.021286 +313 0.021286 +313.25 0.042571 +326.050003 0.042571 +353.5 0.021286 +368.700012 0.021286 + +# SampleName = Brassicasterol +# InChI = InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = OILXMJHPFNGGTO-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.400000 +# NumPeaks = 347 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +41.5 0.001775 +42.75 0.003549 +43 0.003549 +43.450001 0.007098 +53.599998 0.001775 +55.099998 0.010648 +55.799999 0.001775 +56.099998 0.003549 +57.090217 0.163265 +57.799999 0.001775 +63.200001 0.001775 +66.149998 0.003549 +66.450001 0.003549 +66.908001 0.044366 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+326.449997 0.003549 +326.700012 0.003549 +327.200012 0.005324 +331 0.001775 +335.399994 0.001775 +337.150009 0.003549 +338.100006 0.005324 +338.299988 0.001775 +339.508334 0.042591 +341 0.001775 +347.100006 0.003549 +347.799988 0.001775 +348.600006 0.001775 +349.200012 0.005324 +349.5 0.001775 +350.899994 0.001775 +351.600006 0.001775 +352.200012 0.001775 +352.799988 0.005324 +353.48077 0.09228 +362.899994 0.003549 +363.300003 0.007098 +365.399994 0.001775 +365.75 0.010648 +366.367501 0.070985 +366.899994 0.007098 +375 0.001775 +377.399994 0.001775 +378.25 0.003549 +378.600006 0.007098 +379.084621 0.02307 +381.407618 100 +383.399994 0.001775 +399.200012 0.001775 + +# SampleName = Brassicasterol +# InChI = InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = OILXMJHPFNGGTO-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.400000 +# NumPeaks = 327 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +39 0.040404 +39.900002 0.060606 +40.099998 0.020202 +40.5 0.10101 +41.178787 0.666667 +43.064925 5.414141 +44.099998 0.040404 +44.400002 0.020202 +49.799999 0.020202 +50.900002 0.060606 +51.900002 0.040404 +52.299999 0.020202 +53 0.080808 +55.05458 21.171717 +55.970834 0.484848 +57.125953 27.555556 +58.4 0.060606 +59.799999 0.020202 +64.5 0.080808 +65.149998 0.282828 +67.10542 29.070707 +69.084919 92.161616 +71.095775 14.343434 +72.099998 0.080808 +72.350002 0.040404 +75.099998 0.020202 +75.300003 0.040404 +76.049999 0.121212 +77.04359 1.575758 +79.040497 23.59596 +81.09566 99.616162 +83.094347 43.59596 +83.800003 0.363636 +85.165441 2.747475 +86.099998 0.020202 +87.900002 0.040404 +88.400002 0.020202 +88.699997 0.020202 +88.900002 0.020202 +89.199997 0.060606 +89.699997 0.222222 +91.03628 21.939394 +93.080122 59.757576 +95.053657 100 +97.086231 11.737374 +98 0.040404 +98.300003 0.040404 +99.300003 0.040404 +101 0.020202 +101.450001 0.040404 +102 0.020202 +102.5 0.060606 +102.837502 0.323232 +103.29375 0.646465 +103.766668 0.484848 +105.045657 61.858586 +107.027251 60.121212 +109.096959 67.757576 +111.082796 1.878788 +112.099998 0.020202 +113.300003 0.040404 +114.300003 0.020202 +114.963637 0.444444 +115.385716 0.282828 +116.063635 0.444444 +117.055778 9.090909 +119.051818 44.444444 +121.089142 30.141414 +123.061875 12.929293 +124.25 0.040404 +124.5 0.060606 +124.775002 0.080808 +125.371431 0.141414 +126.960001 0.10101 +127.350002 0.121212 +128.092863 0.282828 +129.046826 5.090909 +131.130033 23.878788 +133.128892 32.444444 +135.100233 34.707071 +136.300003 0.121212 +136.5 0.10101 +136.993103 1.171717 +139.050003 0.040404 +140.100006 0.020202 +140.981817 0.222222 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2.989899 +270.5 0.040404 +271.16001 0.808081 +271.441173 0.686869 +271.899994 0.060606 +272.299988 0.020202 +273.279999 0.40404 +275.5 0.020202 +276.899994 0.020202 +277.799988 0.020202 +278.050003 0.040404 +278.399994 0.020202 +279 0.040404 +279.200012 0.020202 +279.399994 0.020202 +280.25 0.080808 +280.600006 0.020202 +281.279993 0.20202 +281.874992 0.080808 +282.171435 0.141414 +283.254095 1.232323 +283.949997 0.080808 +284.5 0.060606 +285 0.262626 +285.36 1.111111 +286.100006 0.020202 +286.299988 0.020202 +286.949997 0.040404 +287.200012 0.040404 +287.5 0.121212 +291 0.020202 +293.100006 0.040404 +293.299988 0.020202 +294 0.040404 +294.299988 0.020202 +295.100006 0.10101 +295.5 0.121212 +296 0.040404 +296.299988 0.060606 +297.343858 2.30303 +299.299988 0.343434 +299.600006 0.262626 +302 0.020202 +303.200012 0.020202 +304.700012 0.020202 +306.899994 0.020202 +307.299988 0.040404 +308.5 0.020202 +309.200012 0.040404 +309.5 0.020202 +309.700012 0.040404 +310.100006 0.020202 +310.299988 0.060606 +311.467693 1.313131 +312.399994 0.020202 +312.600006 0.020202 +313.5 0.121212 +313.899994 0.020202 +320.200012 0.040404 +321 0.060606 +322.799988 0.020202 +323.050003 0.040404 +323.299988 0.060606 +323.5 0.181818 +324 0.020202 +324.299988 0.020202 +325.250005 0.484848 +326.5 0.040404 +326.899994 0.020202 +335.200012 0.020202 +336.200012 0.020202 +336.600006 0.020202 +337 0.040404 +337.399994 0.10101 +337.600006 0.020202 +338.200012 0.020202 +338.600006 0.040404 +339.200012 0.080808 +339.399994 0.020202 +339.600006 0.080808 +347 0.020202 +347.899994 0.020202 +350.399994 0.020202 +350.799988 0.040404 +351.324989 0.080808 +351.600006 0.060606 +352.799988 0.080808 +353.050003 0.040404 +353.5 0.040404 +353.700012 0.040404 +361.899994 0.020202 +365.75 0.040404 +366.299988 0.10101 +380.5 0.020202 +380.799988 0.040404 +381.405103 3.959596 + +# SampleName = 24-Ethylcoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RMEUMSAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 238 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.200001 0.037864 +38.799999 0.075729 +39.15 0.075729 +39.400002 0.037864 +39.599998 0.075729 +39.900002 0.037864 +40.200001 0.075729 +40.5 0.227187 +41.083334 1.36312 +42.225 0.454373 +43.12 10.2234 +43.900002 0.227187 +45.129762 6.361227 +45.900002 0.037864 +46.799999 0.037864 +51.549999 0.075729 +51.900002 0.037864 +52.200001 0.037864 +52.599998 0.037864 +52.799999 0.037864 +53.099998 0.189322 +53.442858 0.265051 +55.063247 33.585763 +55.964706 0.643696 +57.133553 28.663385 +57.937501 0.302916 +58.950001 0.151458 +59.299999 0.075729 +62.299999 0.037864 +63.25 0.075729 +63.799999 0.037864 +64.199997 0.037864 +64.5 0.037864 +64.699997 0.075729 +67.081283 42.483908 +69.111272 47.027641 +71.121017 11.170011 +74.300003 0.037864 +75.599998 0.037864 +76.049999 0.075729 +76.350002 0.227187 +77.176666 2.271867 +79.035572 26.505112 +81.110148 100 +83.078135 23.551685 +84.199997 0.227187 +85.079999 2.271867 +86.099998 0.037864 +89.5 0.075729 +89.699997 0.113593 +91.061594 10.450587 +91.981818 0.833018 +93.09395 46.308217 +95.060529 94.585384 +97.035849 4.013631 +98 0.037864 +98.440001 0.189322 +99.069444 1.36312 +99.900002 0.037864 +102.900002 0.113593 +103.400002 0.227187 +103.699997 0.113593 +104 0.227187 +105.051352 8.405907 +106.099998 0.833018 +107.047436 35.441121 +109.082991 40.514956 +110.300003 0.037864 +110.883335 0.454373 +111.3 0.378644 +115.099998 0.037864 +116.199997 0.037864 +117 0.151458 +117.400002 0.075729 +117.599998 0.037864 +117.900002 0.189322 +118.300003 0.189322 +118.99 1.514578 +120.099998 0.34078 +121.09719 16.168118 +121.925001 0.151458 +123.089312 4.960242 +124.199999 0.113593 +125 0.037864 +125.199997 0.113593 +125.5 0.075729 +127.900002 0.037864 +128.300003 0.037864 +128.800003 0.113593 +129.100006 0.037864 +129.300003 0.037864 +129.800003 0.037864 +130 0.113593 +130.349998 0.151458 +130.933329 0.227187 +131.399994 0.189322 +132.100006 0.113593 +133.056607 2.006816 +134 0.302916 +135.056349 9.54184 +135.899997 0.189322 +136.899994 0.302916 +137.171428 0.530102 +137.399994 0.227187 +137.600006 0.075729 +141.699997 0.075729 +142 0.037864 +143.199997 0.037864 +143.699997 0.037864 +144.550003 0.151458 +144.800003 0.189322 +145.110005 0.378644 +145.96667 0.227187 +146.399994 0.189322 +147.082221 3.4078 +148 0.227187 +149.124763 3.975767 +150.600006 0.075729 +150.800003 0.113593 +151 0.151458 +151.5 0.037864 +155.300003 0.037864 +155.899994 0.037864 +156.399994 0.037864 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+277.700012 0.037864 +283.299988 0.037864 +284.25 0.075729 +285 0.037864 +285.299988 0.037864 +287 0.037864 +287.299988 0.037864 +295 0.037864 +299.399994 0.037864 +301.299988 0.037864 +337.600006 0.037864 +340.399994 0.037864 +369.100006 0.037864 + +# SampleName = 24-Ethylcoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RMEUMSAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 210 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +44.5 0.008753 +55.299999 0.008753 +56.799999 0.008753 +68.900002 0.008753 +71 0.008753 +71.199997 0.008753 +80.300003 0.008753 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0.035011 +137.316666 0.105033 +138.399994 0.008753 +138.699997 0.026258 +139.100006 0.043764 +141.199997 0.017505 +142.800003 0.017505 +143.25 0.017505 +147.100006 0.008753 +148.449997 0.017505 +149.185715 0.122538 +149.899994 0.008753 +150.300003 0.008753 +150.5 0.008753 +150.800003 0.070022 +151 0.035011 +151.30909 0.19256 +153 0.008753 +160.600006 0.017505 +161 0.017505 +162.922217 0.157549 +163.300003 0.087527 +165.083337 0.105033 +167.199997 0.008753 +169.300003 0.008753 +174 0.008753 +174.849998 0.035011 +175.199997 0.070022 +176.300003 0.008753 +177.193748 0.280088 +179.333333 0.052516 +181.100006 0.017505 +181.5 0.008753 +188.800003 0.035011 +189.012501 0.070022 +189.339999 0.087527 +191.080005 0.087527 +192.600006 0.008753 +193.399994 0.052516 +195.399994 0.008753 +195.600006 0.008753 +198.199997 0.035011 +198.5 0.008753 +199.056898 0.507659 +199.5 0.043764 +201 0.017505 +202.650002 0.035011 +203 0.09628 +203.281816 0.09628 +205.174999 0.105033 +207.199997 0.035011 +207.5 0.017505 +209 0.008753 +209.399994 0.008753 +215.800003 0.017505 +216.199997 0.017505 +217.5 0.043764 +217.899994 0.017505 +218.399994 0.008753 +218.874996 0.035011 +219.339996 0.043764 +220.899994 0.043764 +221.333333 0.052516 +221.699997 0.017505 +224.800003 0.008753 +225.25 0.017505 +228.800003 0.008753 +230.199997 0.008753 +230.399994 0.017505 +230.841666 0.105033 +231.183332 0.052516 +231.899994 0.008753 +232.5 0.008753 +233.277774 0.078775 +233.75 0.017505 +234.800003 0.061269 +235.140002 0.175055 +235.5 0.09628 +243.100006 0.008753 +244.399994 0.008753 +245.333332 0.157549 +246.800003 0.008753 +247 0.026258 +247.5 0.035011 +249.449999 0.070022 +255 0.008753 +257.100006 0.008753 +257.799988 0.008753 +258.100006 0.008753 +258.299988 0.008753 +258.700012 0.017505 +259 0.070022 +259.445451 0.09628 +261 0.026258 +261.287491 0.070022 +262 0.008753 +263.100006 0.043764 +263.600006 0.008753 +273 0.017505 +273.550003 0.035011 +273.799988 0.008753 +275 0.026258 +275.399994 0.035011 +277.200012 0.008753 +277.449997 0.017505 +277.700012 0.008753 +287.077783 0.078775 +287.600006 0.052516 +288.700012 0.017505 +288.899994 0.035011 +289.100006 0.061269 +289.309988 0.087527 +289.700012 0.043764 +291.200012 0.008753 +297.299988 0.008753 +298.399994 0.008753 +298.600006 0.008753 +299.126956 1.006565 +300 0.017505 +301.013334 0.131291 +301.419995 0.175055 +301.75 0.087527 +302.600006 0.008753 +302.899994 0.008753 +303.100006 0.026258 +303.554549 0.09628 +313.700012 0.008753 +314.899994 0.017505 +315.100006 0.043764 +315.466665 0.052516 +317.466665 0.052516 +317.799988 0.008753 +319.5 0.008753 +327 0.008753 +328 0.008753 +329.100006 0.008753 +329.660004 0.043764 +331.600006 0.017505 +343.5 0.017505 +343.700012 0.035011 +355.399994 0.008753 +367.299988 0.008753 +380.799988 0.017505 +381 0.008753 +381.200012 0.008753 +381.5 0.017505 +381.799988 0.008753 +384 0.008753 +384.200012 0.008753 +397 0.008753 +399.416036 100 +400.799998 0.026258 + +# SampleName = Ergosterol +# InChI = InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = DNVPQKQSNYMLRS-IADRVFCVSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 379.400000 +# NumPeaks = 369 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.599998 0.044633 +39.1 0.089266 +39.599998 0.022316 +41.109677 1.38362 +43.082828 4.418657 +43.799999 0.044633 +49.799999 0.022316 +51 0.022316 +51.300001 0.066949 +51.799999 0.022316 +52.65 0.089266 +53.0125 0.178532 +53.400001 0.111582 +53.799999 0.223164 +55.109673 15.688462 +57.163135 21.066726 +59 0.044633 +63.799999 0.022316 +64.699997 0.044633 +65.099998 0.111582 +65.400002 0.089266 +65.599998 0.111582 +67.133333 12.586476 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0.044633 +287.700012 0.022316 +288.899994 0.044633 +289.25 0.044633 +289.600006 0.022316 +290.100006 0.022316 +290.399994 0.022316 +291 0.022316 +291.200012 0.022316 +291.399994 0.044633 +291.600006 0.044633 +292.100006 0.022316 +292.399994 0.044633 +293.150009 0.401696 +293.700012 0.133899 +294.377777 0.401696 +295.328568 1.874582 +296.75 0.044633 +297.125008 0.267797 +297.589478 0.424012 +298.299988 0.044633 +299 0.022316 +299.200012 0.022316 +299.399994 0.022316 +299.799988 0.044633 +302.200012 0.022316 +302.849991 0.044633 +303.399994 0.111582 +304.550003 0.044633 +305 0.022316 +305.200012 0.066949 +305.5 0.022316 +306.100006 0.022316 +306.299988 0.022316 +306.600006 0.066949 +307.200012 0.111582 +307.424995 0.178532 +307.700012 0.111582 +308.033335 0.133899 +308.600006 0.111582 +309.412496 1.785316 +310.399994 0.066949 +311.5 0.044633 +311.700012 0.022316 +313.299988 0.022316 +314 0.022316 +314.700012 0.022316 +315.150009 0.044633 +315.5 0.022316 +316.150009 0.044633 +317.600006 0.022316 +318.100006 0.044633 +318.899994 0.044633 +319.399994 0.022316 +320.100006 0.022316 +321.346151 0.580228 +321.799988 0.111582 +322.274994 0.089266 +322.600006 0.066949 +323.299988 0.490962 +324.100006 0.022316 +324.299988 0.022316 +324.799988 0.022316 +329.100006 0.022316 +330.799988 0.022316 +331.100006 0.066949 +331.5 0.044633 +331.799988 0.022316 +333 0.022316 +334.200012 0.022316 +335.100001 0.133899 +335.600006 0.066949 +336 0.089266 +336.299988 0.156215 +336.566671 0.133899 +337.016668 0.133899 +337.849991 0.044633 +338.5 0.022316 +346.200012 0.022316 +347.200012 0.022316 +347.399994 0.022316 +348.200012 0.022316 +349.100006 0.044633 +349.299988 0.111582 +349.600006 0.111582 +350 0.066949 +350.550003 0.089266 +351.200012 0.089266 +351.625008 0.089266 +351.899994 0.022316 +359.299988 0.022316 +361.100006 0.022316 +361.5 0.022316 +363.299988 0.044633 +363.5 0.022316 +364.225006 0.089266 +364.600006 0.044633 +377.700012 0.022316 +378.75 0.044633 +379.472307 2.901138 + +# SampleName = DL-Hexanoylcarnitine +# InChI = InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1 +# InChIKey = VVPRQWTYSNDTEA-UHFFFAOYSA-O +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 260.2 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000001000000000000000000100000000000000000000000010000000000110010101010000100010001000101110100011001011001000101111000011110011111111110010000000000000000000000000000 +85.1 94 +86.1 1 +99.1 8.8 +100.1 0.1 +117.2 0.3 +144.2 3.4 +145.2 0.1 +182 0.5 +182.7 1.9 +201.1 100 +202.1 2.6 +240.1 0.3 +242 0.1 + +# SampleName = p-Acetamidophenylglucuronide +# InChI = InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21) +# InChIKey = IPROLSVTVHAQLE-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 18 +# MassError = -129.2395039999974 +# MSLevel = MS2 +# IonizedPrecursorMass = 345.0 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000000000001000001000000000010010000010000000000010110001010001001100010101010110011110001010101111111111000000000000000000000000000 +110.1 0.1 +152.1 52 +325.5 0.1 +326.2 0.3 +327.4 14.2 +328 100 +328.6 0.3 + +# SampleName = Astragaloside IV +# InChI = InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1 +# InChIKey = QMNWISYXSJWHRY-YLNUDOOFSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 59 +# MSLevel = MS2 +# IonizedPrecursorMass = 843.469400 +# NumPeaks = 100 +# MolecularFingerPrint = 000000000000000000100100000000000000000000000000000011001000010001000001010000000110000011100001010010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +104.3527 0.483893 +117.4936 0.483893 +132.8384 0.483893 +156.4048 0.483893 +172.1026 0.483893 +175.1033 0.64187 +182.8548 0.483893 +206.1084 0.483893 +209.8222 0.483893 +223.3832 0.483893 +231.8787 0.483893 +253.7193 0.64187 +255.6823 0.483893 +256.4973 0.483893 +263.8596 0.483893 +267.4934 0.800132 +283.6994 0.483893 +295.8196 0.483893 +300.6487 0.483893 +304.2584 0.483893 +318.2267 0.483893 +327.3421 0.483893 +332.789 0.483893 +366.2668 0.483893 +367.2421 0.483893 +369.0675 0.483893 +377.5336 0.483893 +381.277 0.64187 +383.2874 4.593857 +383.8331 0.64187 +384.3039 2.120307 +386.0956 0.483893 +393.1706 0.483893 +395.2884 1.38792 +402.3118 0.483893 +402.5238 0.483893 +435.3238 0.64187 +451.4906 0.483893 +453.3301 1.401299 +461.2207 0.483893 +464.4872 0.483893 +471.3467 1.401299 +472.3486 1.084775 +473.3098 0.483893 +489.3529 25.450519 +489.7994 1.082498 +490.0546 1.023008 +490.3525 13.152224 +490.693 0.483893 +491.3531 2.599646 +503.8931 0.483893 +513.1895 0.483893 +540.2478 0.483893 +544.5448 0.64187 +558.8092 0.483893 +573.6262 0.483893 +603.4169 0.907443 +613.8956 0.483893 +621.3946 2.739691 +622.4011 2.278569 +653.4167 0.64187 +655.1373 0.483893 +669.4308 0.483893 +670.1769 0.483893 +695.4111 0.483893 +704.0282 0.483893 +769.7477 0.483893 +773.5917 0.483893 +774.2333 0.64187 +781.6576 0.483893 +783.4587 100 +783.7008 2.409789 +783.9429 2.381894 +784.4542 51.83666 +784.9657 1.503485 +785.4504 13.541332 +786.4741 3.666489 +786.9054 0.483893 +792.0895 0.483893 +866.5977 0.483893 +880.0871 0.483893 +891.9865 0.483893 +935.2037 0.64187 +935.5858 0.483893 +966.8826 0.483893 +977.91 0.483893 +996.7516 0.483893 +1049.7107 0.483893 +1053.4501 0.483893 +1075.9317 0.483893 +1095.6905 0.483893 +1118.2947 0.483893 +1198.877 0.483893 +1262.6884 0.483893 +1292.743 0.483893 +1353.0292 0.483893 +1404.2994 0.483893 +1415.774 0.64187 +1451.1736 0.483893 +1478.5368 0.483893 + +# SampleName = Paeoniflorin +# InChI = InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 +# InChIKey = YKRGDOXKVOZESV-WRJNSLSBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 18 +# MassError = -3.4847160000026633 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.193500 +# NumPeaks = 29 +# MolecularFingerPrint = 000000000010000000100000000000000000000000000000000011001000000001000001000000000110000011100001010010011001100100110001001001111011000011110011110001011110101101111000000000000000000000000000 +105.627 0.837942 +151.0734 1.413277 +152.079 0.602521 +161.0602 7.982759 +162.0618 3.965162 +179.0746 100 +179.1904 1.286333 +179.3061 2.159504 +179.4735 1.238738 +179.6537 0.518982 +180.079 19.865812 +181.0734 1.353621 +197.0713 3.050529 +197.2872 0.503957 +198.0844 1.822453 +301.1111 56.012902 +301.2612 0.792016 +301.4447 1.326808 +301.6283 0.943523 +302.1125 21.880146 +302.4132 0.472955 +303.1155 0.934666 +319.1148 9.273283 +320.1112 2.198413 +341.1287 1.192505 +463.1624 11.075875 +464.1556 5.747005 +464.6941 0.392584 +481.1611 2.493045 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.5567919999975857 +# MSLevel = MS2 +# IonizedPrecursorMass = 891.16199 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +269.0515 43.474154 +269.3353 0.938503 +269.5404 0.483435 +270.0455 8.462727 +271.0412 0.949866 +445.0817 100 +445.2642 1.808912 +445.4467 2.4951 +445.7307 1.367543 +446.0757 29.551491 +446.2583 0.691266 +446.502 0.665639 +447.0707 7.639945 +448.0872 0.568292 +621.1071 1.34796 + +# SampleName = Saikosaponin D +# InChI = InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 +# InChIKey = KYWSCMDFVARMPN-LCSVLAELSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 779.458400 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000011001000000001000001010100000110000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +423.318 0.453276 +439.3227 8.970779 +440.3304 2.743161 +441.319 0.67981 +451.3273 1.07842 +452.3077 0.676662 +471.3467 9.627715 +472.3486 5.214986 +473.3516 0.748221 +541.3652 3.173564 +542.3494 1.635047 +617.4006 100 +617.6394 1.35154 +617.8305 2.131238 +618.1649 1.37987 +618.4039 56.402686 +618.9058 1.146621 +619.1927 0.621366 +619.4079 18.348878 +620.4128 3.446684 +621.4425 1.006232 + +# SampleName = Wogonin +# InChI = InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 +# InChIKey = XLTFNNCXVBYBSX-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 283.060100 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +137.0241 0.544694 +163.0107 0.525251 +172.0522 0.414613 +184.0522 1.162632 +196.0529 1.522938 +198.0358 1.062354 +212.0412 0.544481 +224.0444 0.496273 +239.0299 1.042538 +240.0412 1.534736 +241.0397 0.297902 +267.0221 2.099433 +267.9336 2.553704 +268.0437 100 +268.1853 1.950495 +268.327 2.707462 +268.5316 1.540702 +268.7521 0.609068 +269.0358 19.692424 +270.0455 2.851899 + +# SampleName = Ginsenoside Rd +# InChI = InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 +# InChIKey = RLDVZILFNVRJTL-IWFVLDDISA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 945.540800 +# NumPeaks = 41 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +313.2579 0.800101 +355.2612 0.939728 +357.2564 0.849968 +373.2699 3.556164 +374.2732 0.72097 +375.2963 39.958059 +375.6315 1.188931 +376.2836 12.460681 +376.6006 0.425049 +377.2909 1.498368 +441.3594 1.696261 +442.3693 1.22515 +443.34 1.348111 +459.3859 39.568835 +459.7361 0.875295 +460.375 14.750226 +461.3859 3.205652 +462.3978 0.787765 +537.3481 8.261628 +538.3509 3.180456 +539.3547 1.073319 +603.4169 1.208484 +604.4324 0.927393 +605.4014 1.075025 +621.4425 32.517135 +621.8498 0.844456 +622.449 13.924667 +623.4324 4.588146 +624.4405 0.787765 +765.4612 1.542199 +766.4719 0.793933 +783.4856 100 +783.7546 1.908982 +783.9698 1.815154 +784.4811 47.058445 +784.7503 1.000356 +784.9926 0.947864 +785.4773 13.716145 +786.5011 2.601213 +787.4985 0.922931 +981.3388 0.50838 + +# SampleName = Ginsenoside Rc +# InChI = InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1 +# InChIKey = JDCPEKQWFDWQLI-LUQKBWBOSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 1077.578900 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000110000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +357.2745 1.722376 +373.2699 5.481883 +375.2963 53.623134 +375.6129 1.720181 +376.2836 15.119852 +377.2909 3.086106 +441.3594 2.574159 +442.3693 1.707641 +443.34 1.040197 +459.3859 70.971039 +459.7567 1.618607 +460.0246 0.891598 +460.375 26.376114 +461.3859 5.122924 +537.3481 14.377794 +538.3509 5.406956 +603.4169 4.575237 +604.4324 2.5635 +605.4251 1.548069 +621.4425 77.356432 +621.8737 1.931795 +622.425 30.345353 +623.4324 9.665243 +765.4612 23.104415 +766.4719 10.904827 +767.4832 3.425315 +783.4856 100 +783.9698 2.368502 +784.4811 52.803328 +784.7234 1.707641 +785.4773 16.666353 +786.4741 4.766786 +915.5306 29.299199 +916.5195 16.55506 +917.538 4.700638 +945.5471 89.704306 +946.0791 2.450326 +946.5521 45.080225 +947.528 13.89657 +948.534 2.400166 +958.6233 0.717291 +1169.4801 1.548069 +1318.4715 2.095756 + +# SampleName = Daidzein-8-C-glucoside +# InChI = InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 +# InChIKey = HKEAFJYKMMKDOR-VPRICQMDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 415.101800 +# NumPeaks = 26 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001000100000100000011100000011010001000100110000001000011100011000011110011110001011110101001111000000000000000000000000000 +208.0581 1.010925 +209.0573 0.352966 +222.0638 1.378848 +223.0674 1.376753 +224.0444 1.491092 +238.0652 0.762892 +253.0462 1.114852 +266.0494 0.603807 +266.9122 0.72598 +267.0692 100 +267.2105 1.464152 +267.3519 2.732411 +267.5719 1.260194 +267.7763 0.386547 +268.0752 15.712607 +269.0673 0.416378 +277.0542 4.273319 +293.0495 0.51291 +295.0598 59.160365 +295.2249 1.012706 +295.357 1.305109 +295.5883 0.851945 +296.0676 4.23844 +307.064 1.497272 +319.0501 0.383279 +325.0685 0.482597 + +# SampleName = Saikosaponin A +# InChI = InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 +# InChIKey = KYWSCMDFVARMPN-MSSMMRRTSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 779.457300 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000011001000000001000001010100000110000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +403.2953 0.393855 +433.3011 0.739736 +439.3227 11.634193 +440.3304 5.241632 +441.319 0.827929 +451.3273 2.036684 +471.3467 8.265564 +472.3486 3.98652 +473.3516 1.269004 +513.3636 0.766442 +514.3657 0.467834 +541.3428 2.478781 +542.3494 1.529168 +617.4006 100 +617.6394 1.558782 +617.8305 2.127084 +618.1649 1.173165 +618.4039 57.033012 +618.8341 1.091379 +619.1688 0.797347 +619.4079 18.433745 +619.8385 0.557588 +620.4128 4.264884 +621.4185 0.933729 + +# SampleName = Albiflorin +# InChI = InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1 +# InChIKey = QQUHMASGPODSIW-ICECTASOSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 481.166500 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000010000000100000000000000000000000000000000011001000000001000001000000000110000011100001010010011001100100110001001001111011000111110011110001011110101101111000000000000000000000000000 +151.0734 1.849699 +152.079 0.422169 +161.0602 13.973559 +162.074 3.691145 +169.0848 0.907605 +179.0746 21.480688 +179.3061 0.580426 +180.079 5.363892 +197.0848 100 +197.2062 1.628264 +197.3277 2.121419 +197.5167 1.467106 +198.0844 17.699416 +199.0865 2.046685 +301.1111 4.240295 +302.1125 2.057081 +303.1155 0.388304 +319.1148 40.530089 +319.4754 0.796776 +320.1112 13.147514 +359.1265 5.217904 +360.1287 0.607554 + +# SampleName = Isofraxidin +# InChI = InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3 +# InChIKey = HOEVRHHMDJKUMZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 221.043800 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000001000100000000000010001000011010001000000110000000001001100000000010110011110011010100101101111000000000000000000000000000 +135.018 0.410884 +163.0107 1.624128 +190.9999 26.66464 +191.3985 0.655409 +191.9972 2.263904 +192.9972 0.525707 +205.0062 0.823708 +205.5845 0.922036 +205.9429 4.157785 +206.0256 100 +206.1498 1.854529 +206.274 2.099593 +206.4672 1.331086 +207.0199 12.659014 +208.0304 0.936591 + +# SampleName = Capsaicin +# InChI = InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- +# InChIKey = YKPUWZUDDOIDPM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 304.188600 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000001010101000000000001111000001100010001011110001110000001111011000001101011011011011011111111111000000000000000000000000000 +152.0373 0.656873 +168.0673 2.278381 +168.142 100 +168.2542 1.600887 +168.3664 2.091916 +168.5285 1.272175 +169.1404 13.152242 +169.3654 0.411304 +170.1416 0.595674 + +# SampleName = CURCUMIN +# InChI = InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ +# InChIKey = VFLDPWHFBUODDF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 367.406100 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000100000000000010001000001000000000000110000000000011100011000100110011110011010110101101111000000000000000000000000000 +130.0402 3.558012 +132.0201 2.748745 +133.0267 1.170311 +133.9038 0.551781 +134.0372 16.06822 +135.0404 4.827208 +149.0661 18.078583 +149.3125 0.622357 +150.065 1.478225 +158.0435 68.974664 +158.1522 1.37025 +158.261 1.589831 +158.4303 0.95315 +159.0356 9.584966 +160.0187 15.880916 +161.017 5.203729 +173.062 100 +173.2896 2.367777 +173.4541 1.425433 +174.0621 14.416254 +175.0397 28.748931 +176.0455 2.748238 +193.0506 2.804294 +201.022 5.021435 +202.0314 15.548294 +203.0297 1.750992 +217.0519 59.227918 +217.3068 1.415218 +217.5335 0.61248 +218.0582 7.48565 +219.0527 0.622498 +241.0397 0.834791 +256.0666 2.015373 + +# SampleName = [6]-Gingerol +# InChI = InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 +# InChIKey = NLDDIKRKFXEWBK-AWEZNQCLSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 293.172700 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000001000000000000000011101000000000010001000111110100000001111011000000110011011011010110101101111000000000000000000000000000 +121.03 0.57283 +135.0404 5.099985 +136.0472 0.85453 +162.0307 0.837557 +163.0475 1.441257 +177.0542 2.756652 +178.0657 30.049709 +178.1812 0.63854 +178.3095 0.795471 +179.0673 4.014675 +192.7703 0.645588 +193.0906 100 +193.2108 1.960189 +193.3311 2.022921 +193.5048 1.349441 +194.0934 14.820826 +195.0853 0.63854 +275.1701 3.714711 +276.1752 0.676755 + +# SampleName = Bisdemethoxycurcumin +# InChI = InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ +# InChIKey = PREBVFJICNPEKM-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 307.093500 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000000100000000000010000000001000000000000110000000000011100011000100110011110001010110101001111000000000000000000000000000 +115.0586 1.989171 +117.0357 2.435658 +118.9144 0.965216 +119.0507 18.473657 +120.0594 1.606039 +142.7864 0.956561 +143.0506 100 +143.1656 1.651853 +143.2921 2.104457 +143.4302 1.230523 +144.0523 15.278659 +145.0343 16.096392 +146.0313 1.056037 +163.0353 1.242986 +187.0366 69.449605 +187.168 1.281646 +187.2864 1.520757 +187.4573 0.922864 +188.0499 8.25915 + +# SampleName = Acacetin-7-O-neohesperidoside +# InChI = InChI=1/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = MLWDGPFGTFOLRJ-CUVHLRMHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 593.189600 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +186.059 0.58719 +203.0645 0.407449 +225.0316 0.339312 +239.0682 1.021912 +241.0484 0.659139 +242.0491 18.578825 +242.3033 0.507258 +243.0668 0.996365 +257.5387 0.322987 +270.0552 5.779323 +271.0352 0.556006 +285.071 100 +285.2333 2.638737 +285.4118 1.927723 +285.6067 1.423593 +285.8178 0.666764 +286.0778 11.97359 +447.1296 2.672757 +448.1462 0.79779 + +# SampleName = Icariin +# InChI = InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 +# InChIKey = TZJALUIVHRYQQB-XLRXWWTNSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 735.248800 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001010100000100000011101000011010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +279.0296 0.740183 +295.0483 0.870141 +296.023 0.835532 +297.0324 1.134459 +305.0856 0.812737 +308.03 0.968039 +309.0427 1.508999 +311.0563 1.86445 +312.057 0.672123 +323.0677 3.235753 +324.0876 0.612866 +351.0784 3.858626 +352.0874 1.687048 +366.1085 16.218932 +367.1205 17.689522 +368.1154 4.43035 +369.1117 0.593963 +409.1341 4.170618 +410.1261 1.788606 +433.1316 1.567793 +451.1344 0.589005 +485.1867 0.411604 +513.181 100 +513.3769 1.536936 +513.5729 2.360469 +513.856 1.446174 +514.1828 47.951593 +514.379 0.691211 +514.5533 1.00098 +515.1857 8.594204 +516.1895 0.684679 +675.2255 2.011689 +677.2247 0.417488 + +# SampleName = Ginsenoside Rg1 +# InChI = InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 +# InChIKey = YURJSTAIMNSZAE-HHNZYBFYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 859.503500 +# NumPeaks = 28 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +389.2553 0.94666 +391.2865 17.540004 +392.2756 5.678347 +393.2849 0.715757 +457.3697 1.025634 +475.3817 43.514225 +475.7589 1.356943 +476.0105 0.680674 +476.367 24.180131 +477.3742 5.770679 +478.3825 0.797226 +553.348 0.715757 +579.8804 0.456669 +619.4079 1.25918 +620.4128 0.871943 +637.4264 32.426013 +638.4215 22.188167 +638.8586 0.596562 +639.4417 7.388765 +640.4383 1.811704 +799.4902 100 +799.7348 1.662417 +799.9794 2.174867 +800.4959 67.778761 +800.9854 1.458523 +801.475 20.857499 +802.4819 4.372047 +864.4774 0.494248 + +# SampleName = Hesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-QJBIFVCTSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 609.181700 +# NumPeaks = 33 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +198.0222 1.120597 +199.0377 4.798982 +200.0422 0.58506 +201.022 2.257527 +215.0322 2.265694 +215.4833 0.488447 +224.0444 0.758822 +226.0626 0.847268 +227.0316 1.879419 +233.0948 0.391835 +239.0745 0.391835 +241.0547 1.399138 +242.0553 4.408537 +243.058 0.488447 +257.0824 1.040318 +258.054 1.509478 +268.0437 1.390972 +283.0524 2.456485 +286.0512 6.439651 +287.0434 0.391835 +301.0654 100 +301.2321 1.678202 +301.3822 2.350664 +301.5991 1.076113 +301.8328 0.553956 +302.0666 15.199732 +307.064 0.758822 +310.0517 0.758822 +325.0685 2.633202 +886.1698 0.391835 +1131.0887 0.391835 +1148.3474 0.465511 +1235.8908 0.391835 + +# SampleName = Epihesperidin +# InChI = InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17+,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 +# InChIKey = QUQPHWDTPGMPEX-UTWYECKDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 609.181900 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011101000010010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +198.0358 0.708227 +199.0377 6.362304 +200.0422 1.436714 +201.022 1.443447 +214.061 0.49231 +215.0322 3.463102 +216.0338 0.978129 +217.0519 0.354731 +224.0444 0.893821 +225.0523 0.599655 +227.0316 2.713447 +233.0802 0.557497 +240.0412 1.29388 +241.0547 2.00303 +242.0553 5.722401 +243.058 1.093851 +257.067 1.293302 +258.054 1.687696 +268.0437 2.223496 +283.0524 3.359761 +284.0718 0.616826 +285.0444 0.645712 +286.0512 5.444234 +287.0434 1.04878 +292.0305 0.708227 +301.0654 100 +301.2321 1.795658 +301.3822 2.547167 +301.5991 1.458989 +301.8328 0.595177 +302.0666 23.183947 +302.2336 0.532518 +302.6013 0.419918 +303.0695 2.723092 +307.064 0.889914 +310.0517 0.829349 +325.0685 2.684842 + +# SampleName = Fukugetin +# InChI = InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1 +# InChIKey = GFWPWSNIXRDQJC-PXJZQJOASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 555.092700 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000100000000000010000000011010001000000110000001000011100010000110110011110001010100101001111000000000000000000000000000 +295.0153 1.460645 +357.0817 0.613617 +383.0695 0.404198 +401.0688 3.072209 +402.0701 0.795184 +403.0728 3.899661 +404.0766 0.885324 +429.0613 100 +429.2604 1.546653 +429.4795 2.246244 +429.6986 1.363107 +430.0572 30.50056 +430.4758 0.706257 +431.0542 2.459654 +449.0549 0.356068 + +# SampleName = apigenin-7-O-glucoside +# InChI = InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KMOUJOKENFFTPU-QNDFHXLGSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 431.100400 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +149.0202 0.502248 +159.049 0.329454 +183.0517 0.655119 +201.0516 0.476457 +224.0474 0.608467 +225.0554 1.821327 +268.0322 45.789744 +268.1896 0.803304 +268.3312 1.070583 +268.5359 0.590825 +269.04 100 +269.1977 1.73658 +269.3396 2.584254 +269.5447 1.217301 +270.0498 16.439412 +270.3499 0.407193 +271.0455 2.721846 +283.057 1.585054 +311.0563 1.624576 + +# SampleName = Atropine +# InChI = InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? +# InChIKey = RKUNBYITZUJHSG-SPUOUPEWSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 260.164200 +# NumPeaks = 171 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000000000000000001000000001000000110100010001001110000001001101100010100111001111001000011100011111101011111111111111000000000000000000000000000 +101.9365 0.40228 +102.4319 0.40228 +103.1333 0.40228 +104.2783 0.40228 +112.5515 0.40228 +113.6655 0.40228 +115.6101 0.40228 +117.7171 0.40228 +119.2233 0.40228 +120.4857 0.40228 +120.9397 0.40228 +121.5004 0.40228 +122.8068 0.40228 +124.1094 100 +124.2701 2.849021 +124.4415 1.732917 +124.5809 0.859098 +124.7204 0.634188 +125.1178 76.76453 +125.3113 2.481008 +125.462 0.812524 +125.6343 0.812524 +126.3786 0.40228 +127.0059 0.40228 +129.509 0.40228 +130.0673 1.985579 +132.18 0.40228 +135.56 0.40228 +136.6025 0.40228 +142.999 0.40228 +145.2138 0.40228 +147.0725 0.40228 +155.583 0.40228 +156.5434 0.40228 +159.7336 0.40228 +160.8651 0.40228 +173.6257 0.40228 +175.1485 0.40228 +176.7418 0.40228 +177.7013 0.40228 +181.6169 0.40228 +183.1222 0.536454 +195.2275 0.40228 +203.2845 0.40228 +205.6755 0.40228 +206.0064 0.40228 +212.3438 0.40228 +214.1681 1.962653 +221.1716 0.40228 +222.9616 0.40228 +224.2693 0.40228 +232.5911 0.40228 +239.0842 0.40228 +241.2734 0.536454 +244.1778 1.985579 +251.7284 0.40228 +252.247 0.40228 +252.7051 0.40228 +256.0616 0.40228 +261.1457 1.303609 +263.0749 1.180777 +291.14 0.40228 +322.6954 0.40228 +332.3822 0.40228 +350.5644 0.40228 +362.906 0.40228 +371.7463 0.40228 +382.495 0.40228 +386.112 0.40228 +396.2038 0.40228 +398.9054 0.40228 +400.2885 0.40228 +411.4004 0.634188 +414.5053 0.536454 +419.3715 0.40228 +433.0201 0.40228 +433.9804 0.40228 +434.6814 0.40228 +441.7624 0.40228 +454.6195 0.40228 +475.3399 0.40228 +483.863 0.40228 +484.9416 0.40228 +514.9552 0.40228 +535.4575 0.40228 +537.0597 0.536454 +543.4926 0.40228 +547.8025 0.40228 +554.2314 0.40228 +556.9495 0.40228 +561.5628 0.40228 +569.2403 0.40228 +570.7086 0.40228 +577.8937 0.40228 +611.8282 0.40228 +622.1399 0.40228 +631.8853 0.40228 +633.6257 0.40228 +642.8267 0.40228 +644.7773 0.40228 +651.7505 0.40228 +660.4888 0.40228 +661.2052 0.40228 +671.7986 0.40228 +685.1399 0.40228 +686.9521 0.40228 +694.301 0.40228 +701.0019 0.40228 +703.8545 0.40228 +706.5084 0.40228 +709.3721 0.40228 +720.5237 0.40228 +724.7344 0.40228 +739.9214 0.40228 +750.0721 0.40228 +755.5564 0.40228 +763.1033 0.40228 +775.5508 0.40228 +778.122 0.40228 +783.9229 0.40228 +809.3092 0.536454 +827.5635 0.40228 +844.9595 0.40228 +949.1641 0.40228 +954.1444 0.40228 +960.0904 0.40228 +961.8182 0.40228 +967.0109 0.40228 +968.4458 0.40228 +980.2042 0.40228 +983.0947 0.40228 +984.5415 0.40228 +986.7137 0.40228 +991.0654 0.40228 +993.2448 0.40228 +996.1543 0.40228 +999.0682 0.40228 +1015.6604 0.40228 +1032.1422 0.40228 +1052.744 0.40228 +1060.8977 0.40228 +1061.649 0.40228 +1062.4946 0.40228 +1070.9375 0.40228 +1072.542 0.40228 +1081.625 0.40228 +1089.7309 0.40228 +1096.8485 0.40228 +1113.4607 0.40228 +1127.3565 0.40228 +1134.5956 0.40228 +1136.9274 0.40228 +1147.4827 0.40228 +1164.8333 0.40228 +1167.0974 0.40228 +1172.5206 0.40228 +1176.6704 0.40228 +1194.4055 0.40228 +1201.3235 0.40228 +1214.4156 0.40228 +1218.1692 0.40228 +1229.7344 0.40228 +1232.9717 0.40228 +1233.5116 0.40228 +1263.0156 0.40228 +1265.4757 0.40228 +1374.4884 0.40228 +1412.3683 0.40228 +1430.6288 0.40228 +1439.9489 0.40228 +1468.9746 0.40228 + +# SampleName = Cirsimarin +# InChI = InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1 +# InChIKey = RETJLKUBHXTIGH-FZFRBNDOSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 477.135500 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +169.0723 0.698017 +181.0604 0.652133 +226.0428 1.327239 +227.0698 1.546009 +254.0512 15.314367 +254.3883 0.482212 +255.0631 6.019647 +282.0464 31.919466 +282.4015 0.892333 +283.0479 7.392279 +299.047 0.914313 +300.0615 9.237265 +300.228 0.849705 +301.0611 1.504814 +315.0764 100 +315.247 1.432271 +315.4347 1.799704 +315.6225 1.828677 +315.8957 0.837092 +316.0836 23.718397 +316.3741 0.731449 +460.3128 0.372662 + +# SampleName = apigenin-7-O-glucoside +# InChI = InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = KMOUJOKENFFTPU-QNDFHXLGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 433.310100 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +153.0162 2.084641 +203.0645 0.393075 +215.0681 0.443357 +225.046 0.434834 +271.051 100 +271.2092 1.923797 +271.3517 2.356225 +271.5575 1.405595 +271.7634 0.721483 +272.0645 16.013557 + +# SampleName = Saikosaponin B2 +# InChI = InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 +# InChIKey = WRYJYFCCMSVEPQ-ORAXXRKOSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 779.458900 +# NumPeaks = 34 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010011001000000001000001010100000100000011100000011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +375.2777 1.747122 +391.3055 4.472205 +392.2946 1.16381 +403.2953 1.173985 +405.3048 0.596518 +406.3114 0.534171 +407.2998 1.402915 +421.3037 0.59143 +423.318 7.581435 +424.3269 2.753874 +439.3227 15.611314 +440.3304 6.760966 +441.319 0.711795 +451.3273 1.507584 +452.3281 1.223992 +465.3367 0.885305 +471.3467 6.940647 +472.3486 3.383514 +473.3516 0.998634 +514.3657 0.476262 +541.3428 2.557741 +542.3494 1.408002 +587.3788 0.476262 +617.4006 100 +617.6394 1.170738 +617.8305 1.903856 +618.1649 1.16197 +618.4039 58.673373 +618.6429 0.649772 +618.858 1.251702 +619.4079 21.85716 +619.8385 0.756715 +620.4128 3.589497 +621.4185 0.651612 + +# SampleName = Rhoifolin +# InChI = InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +# InChIKey = RPMNUQRUHXIGHK-PYXJVEIZSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 577.152400 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +224.0384 0.573107 +227.0402 0.377327 +268.0387 5.294456 +269.0466 100 +269.1884 1.788753 +269.3304 2.430135 +269.5354 1.321168 +270.0405 16.075707 +271.0521 1.453581 +293.0452 0.471071 +311.0639 1.665882 +312.0647 0.350871 +371.0799 0.382655 +413.0781 2.370888 +414.0943 0.353321 +431.102 0.773416 + +# SampleName = Isoquercitrin +# InChI = InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 +# InChIKey = OVSQVDMCBVZWGM-QSOFNFLRSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 465.108200 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +161.0583 0.690963 +165.034 1.040222 +183.0561 0.634114 +187.0564 0.546204 +201.0569 0.984298 +229.0586 4.025647 +257.0485 2.659365 +274.0532 0.659075 +285.0591 0.709138 +303.0523 100 +303.2028 1.929251 +303.3535 2.162721 +303.5878 1.371597 +303.8055 0.82549 +304.0568 17.285384 + +# SampleName = Luteolin-7-O-glucoside +# InChI = InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +# InChIKey = PEFNSGRTCBGNAN-QNDFHXLGSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 449.105600 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +153.0162 1.361367 +245.0484 0.394479 +287.0539 100 +287.2004 1.908909 +287.3959 2.575448 +287.5751 1.652352 +287.787 0.651785 +288.0479 10.206523 + +# SampleName = Phloretin +# InChI = InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +# InChIKey = VGEREEWJJVICBM-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 275.089400 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000000000000000010100000000000000000000110000100000011100011000000110011111001010110101001111000000000000000000000000000 +104.1014 0.481681 +105.0448 0.5481 +106.8748 0.992819 +107.0537 100 +107.1432 2.001114 +107.2626 2.304262 +107.3621 1.550295 +108.0503 29.823298 +108.2601 0.999787 +109.0414 1.097053 +127.0381 30.273818 +127.1464 0.680939 +127.2656 0.702216 +128.0473 6.54751 +149.0599 26.250792 +150.0588 12.036813 +150.2826 0.502136 +151.0493 2.851764 +169.0467 41.247835 +170.0477 12.966368 +257.0763 1.095229 +277.0803 1.022365 + +# SampleName = Quercetin +# InChI = InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +# InChIKey = REFJWTPEDVJJIY-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 301.035200 +# NumPeaks = 47 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000010000000000011100010000010110011110001010100101001111000000000000000000000000000 +107.0129 7.117185 +108.0193 0.614103 +121.0335 3.250881 +125.0305 0.931626 +149.0239 0.830124 +150.9304 3.753295 +151.0013 100 +151.1194 2.322085 +151.2139 2.235865 +151.3794 0.784656 +151.5449 0.536562 +152.0067 5.106209 +159.0409 1.228396 +161.0346 0.927853 +163.0162 0.607123 +178.9964 67.961912 +179.1121 1.027656 +179.2408 1.637609 +179.4209 0.702964 +180.0006 2.35246 +183.0432 0.725227 +185.0508 0.830124 +187.0432 1.438191 +192.0041 1.647986 +193.0174 4.689449 +200.0358 0.614103 +201.0565 1.039731 +203.0371 0.64146 +208.1074 0.431665 +211.0427 3.259748 +212.035 0.614103 +213.0578 0.431665 +215.0401 1.141421 +227.0257 0.931626 +228.0404 1.144628 +229.0428 8.746116 +230.0474 0.826917 +239.039 1.447058 +240.0355 1.551955 +245.049 1.84231 +255.032 1.551955 +257.0463 3.286916 +271.0205 1.237451 +272.0339 0.725227 +273.0334 6.635902 +283.0316 0.725227 +299.0138 1.34216 + +# SampleName = Ginsenoside Re +# InChI = InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 +# InChIKey = PWAOOJDMFUQOKB-WCZZMFLVSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 945.542700 +# NumPeaks = 52 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +329.2399 0.658832 +347.2471 0.550038 +371.2491 0.441243 +373.2699 4.029891 +389.2742 3.990756 +390.2797 0.745711 +391.2865 75.595238 +391.4576 1.062702 +391.6287 1.916228 +391.895 1.101445 +392.1233 0.524209 +392.2946 21.812678 +392.9229 0.441243 +393.2849 1.821131 +437.331 0.550038 +445.3048 0.441243 +455.3579 1.699814 +456.3427 0.441243 +457.3697 6.84426 +458.3772 1.908206 +459.3447 2.42087 +460.3544 0.9633 +475.3817 100 +475.5703 1.68142 +475.7589 2.386823 +476.0315 1.255048 +476.3879 40.127696 +477.0174 0.708337 +477.3742 9.274326 +478.3825 0.636917 +535.3229 1.14058 +553.3254 2.728664 +554.3431 0.745711 +571.3959 1.18715 +619.4079 11.817687 +620.4128 7.250673 +621.4185 1.491617 +637.4264 22.970085 +638.4215 12.818947 +639.4417 3.235653 +765.4612 2.610868 +766.4719 0.9633 +783.4856 14.400183 +784.4811 6.499483 +785.5042 2.411673 +786.4741 0.550038 +799.4902 13.10737 +800.4959 4.581103 +801.475 1.910554 +802.4819 0.636917 +1223.9273 0.441243 +1232.9198 0.441243 + +# SampleName = Chikusetsusaponin III +# InChI = InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-42-39(64-41-38(57)35(54)33(52)26(19-48)61-41)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 +# InChIKey = ZICDJKZDHVLVOD-HUGMCNGHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 915.528100 +# NumPeaks = 54 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +120.689 0.6185 +373.2711 3.180905 +374.2744 0.6185 +375.279 45.891345 +376.2849 12.865522 +377.2922 0.991688 +439.3474 0.6185 +441.364 2.428005 +443.3447 0.6185 +445.2893 0.799549 +459.3914 100 +459.5562 1.899539 +459.7622 2.574474 +460.0507 0.799549 +460.3806 44.642275 +461.3914 7.92698 +494.6459 0.6185 +519.3327 3.341402 +520.3405 1.365855 +529.3888 1.739042 +530.3843 0.799549 +537.3339 14.793768 +537.7126 0.6185 +538.3367 4.392787 +539.3182 1.18448 +556.0496 0.6185 +603.4261 5.99482 +604.418 3.469603 +605.4107 2.097877 +618.509 0.6185 +621.4282 79.264259 +621.6677 1.72371 +621.8594 1.877357 +622.147 0.991688 +622.4347 50.259013 +623.4421 16.187025 +624.4502 4.066574 +735.4669 0.6185 +753.48 23.352297 +754.4827 10.454154 +754.9051 0.6185 +755.4861 4.424429 +783.4751 39.10872 +784.4976 26.986638 +785.0091 0.6185 +785.4938 11.33493 +786.4906 2.132456 +787.5151 0.6185 +869.2216 0.6185 +976.2812 0.6185 +1104.2603 0.6185 +1271.3432 0.6185 +1334.6089 0.6185 +1352.3611 0.6185 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +119.143318 45.287783 +168.861818 100 +219.043041 23.968936 + +# SampleName = 5mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = HDWNCRCOUUAYQG-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342799995422 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.770114 100 +219.38366 26.258974 +412.585698 50.756664 + +# SampleName = TRIPELENNAMINE +# InChI = InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 +# InChIKey = UFLGIAIHIAPJJC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6663280000225313 +# MSLevel = MS2 +# IonizedPrecursorMass = 256.18149 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000000000000000010000000010010100000110000001000010100000000001100110100110010001000101011000101101111001011010111101000000000000000000000000000 +65.0383 3.61741 +72.0812 4.6076 +78.0344 2.44022 +91.0549 100 +93.0585 3.52238 +96.0461 2.09626 +119.0611 67.74985 +120.0693 9.08032 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 19.11675200000218 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.2 +# NumPeaks = 249 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +39 0.011759 +40.15 0.023518 +41.037499 0.094073 +43.094103 4.785983 +44.041379 0.341016 +44.875001 0.14111 +45.799999 0.023518 +46.099999 0.094073 +47.200001 0.011759 +50.799999 0.023518 +51.099998 0.011759 +51.799999 0.011759 +52.700001 0.011759 +53.05 0.047037 +53.5 0.011759 +54.099998 0.011759 +54.299999 0.011759 +54.922223 0.105833 +55.200001 0.070555 +55.400002 0.023518 +55.699999 0.035278 +56.099998 0.023518 +56.400002 0.035278 +57.133333 0.14111 +57.700001 0.023518 +58.200001 0.023518 +60.093137 5.997178 +61.799999 0.011759 +62.400002 0.011759 +63.200001 0.011759 +63.700001 0.023518 +63.900002 0.011759 +64.099998 0.058796 +65.125 2.728128 +65.812503 0.094073 +67.099724 8.5254 +68.08607 2.363594 +69.066666 0.070555 +69.599998 0.082314 +70.025 0.094073 +71.071739 1.081844 +71.800003 0.011759 +72.049999 0.023518 +72.900002 0.011759 +73.699997 0.011759 +74.099998 0.035278 +74.599998 0.011759 +75.266668 0.070555 +77.072713 7.455315 +79.441668 0.14111 +80.047873 1.105362 +80.800003 0.094073 +81.137498 0.188147 +82.21194 1.575729 +83.065534 2.422389 +83.933334 0.070555 +84.300003 0.011759 +84.699997 0.011759 +85.199997 0.011759 +85.900002 0.047037 +86.400002 0.047037 +87.175 0.188147 +89.199997 0.011759 +89.800003 0.011759 +90.300003 0.094073 +90.716665 0.14111 +92.079036 11.21825 +94.061453 100 +96.039999 0.117592 +96.5 0.035278 +96.950001 0.047037 +98.049999 0.023518 +98.950001 0.023518 +99.599998 0.011759 +100.099998 0.011759 +100.400002 0.011759 +100.900002 0.011759 +101.699997 0.011759 +102.099998 0.011759 +102.950001 0.023518 +103.350002 0.023518 +103.800003 0.023518 +104.300003 0.035278 +104.771429 0.082314 +105.275001 0.188147 +106.091999 0.293979 +106.941668 0.14111 +107.336365 0.129351 +109.068258 8.372531 +110.044378 5.856068 +111.023793 3.41016 +111.992308 0.305738 +112.900002 0.011759 +114.099998 0.011759 +114.900002 0.035278 +115.199997 0.011759 +116.099998 0.011759 +116.300003 0.011759 +116.599998 0.011759 +116.800003 0.035278 +120.020875 65.569144 +121.699997 0.011759 +122 0.011759 +122.25 0.023518 +123 0.011759 +123.300001 0.035278 +123.800001 0.035278 +124.099998 0.035278 +124.5 0.035278 +124.800003 0.035278 +125.333333 0.070555 +126.043478 0.270461 +126.400002 0.035278 +128.000003 0.035278 +128.300003 0.023518 +129.199997 0.011759 +130.449997 0.023518 +130.75 0.023518 +131 0.011759 +131.349998 0.023518 +131.600006 0.011759 +131.800003 0.035278 +132.100006 0.023518 +132.399994 0.023518 +133.082431 0.870179 +134.112902 2.187206 +138.039861 64.4873 +139.699997 0.011759 +139.899994 0.011759 +140.899994 0.011759 +143.800003 0.023518 +144.300003 0.023518 +144.699997 0.011759 +145.100001 0.035278 +146 0.011759 +147.699997 0.023518 +148.199997 0.035278 +149.199997 0.023518 +149.899994 0.011759 +150.100006 0.011759 +150.868747 0.188147 +151.143752 0.188147 +151.699997 0.011759 +151.899994 0.058796 +152.100006 0.047037 +152.525002 0.047037 +152.800003 0.011759 +153 0.011759 +153.25 0.023518 +153.5 0.023518 +153.977776 0.105833 +154.399994 0.035278 +156.039674 2.163688 +156.899994 0.023518 +158.199997 0.011759 +158.600006 0.011759 +159 0.011759 +159.699997 0.011759 +160.100006 0.011759 +162.117223 4.233302 +162.800003 0.011759 +163 0.011759 +165.100006 0.023518 +165.300003 0.011759 +167 0.011759 +167.800003 0.011759 +168.100006 0.023518 +169.050003 0.023518 +169.449997 0.023518 +170.399994 0.011759 +170.699997 0.011759 +170.899994 0.011759 +171.100006 0.023518 +171.5 0.011759 +172.199997 0.011759 +172.899994 0.011759 +173.300003 0.011759 +175.100006 0.011759 +176.800003 0.023518 +177.150002 0.023518 +177.600001 0.035278 +179.066667 0.28222 +180.056945 1.693321 +181.200002 0.035278 +181.899994 0.023518 +182.100006 0.011759 +182.449997 0.023518 +183.800003 0.011759 +184.100006 0.011759 +185.800003 0.011759 +187.100006 0.011759 +187.399994 0.011759 +188.100006 0.011759 +189.199997 0.011759 +190.399994 0.011759 +191.25 0.023518 +192.5 0.011759 +192.800003 0.011759 +193.800003 0.011759 +195.100006 0.011759 +195.699997 0.011759 +196.399994 0.011759 +198.138889 2.116651 +200.800003 0.035278 +201.100006 0.011759 +201.800003 0.011759 +202.5 0.011759 +207 0.023518 +208.699997 0.011759 +209.899994 0.011759 +212.199997 0.011759 +214.100006 0.011759 +215 0.070555 +216.300003 0.011759 +219.800003 0.011759 +223 0.011759 +225.150002 0.023518 +225.399994 0.011759 +225.899994 0.023518 +226.299995 0.047037 +227.100006 0.011759 +228.399994 0.023518 +229.100006 0.035278 +229.399994 0.011759 +229.899994 0.011759 +232.100006 0.094073 +238.199997 0.011759 +238.5 0.011759 +238.800003 0.011759 +239.100006 0.023518 +239.5 0.011759 +240.199997 0.011759 +241.199997 0.011759 +241.449997 0.023518 +241.899994 0.011759 +252 0.011759 +252.899994 0.011759 +253.100006 0.011759 +253.399994 0.011759 +255.100001 0.035278 +257 0.035278 +257.399994 0.011759 +268.100006 0.011759 +268.299988 0.011759 +269.399994 0.011759 +270.449997 0.023518 +284.899994 0.011759 +285.200002 0.035278 +285.5 0.023518 + +# SampleName = 2mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = QNLVHHDMJVQEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.845778 83.069568 +84.73995 8.920294 +99.169725 100 +118.740006 5.093062 +129.585357 10.550383 +169.060175 23.948624 +219.110751 79.812683 +498.940669 85.142911 + +# SampleName = 2mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) +# InChIKey = QNLVHHDMJVQEDV-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +68.926798 7.126772 +80.045108 100 +82.581263 6.451971 +98.784108 88.814217 +103.499443 9.535531 +129.637815 20.49884 +218.745198 15.742194 +438.751844 12.361106 +498.987426 27.42007 + +# SampleName = 55m2PFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25) +# InChIKey = GTHPUDUCLLCPLT-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 85933.57342799999 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +210.597244 17.379873 +219.217374 100 +252.543538 23.42469 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +119.104329 100 + +# SampleName = 1mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) +# InChIKey = LYZNUCXUQHMFTA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +98.799586 15.891237 +168.732323 8.519892 +219.079361 4.47333 +268.909921 1.64362 +418.718776 9.159641 +498.957716 100 + +# SampleName = 44m2PFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25) +# InChIKey = UDFRHYDOIIBODA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +68.762587 28.360334 +118.884051 55.894869 +168.722838 71.193188 +218.868759 16.403865 +269.016323 100 + +# SampleName = Tetracycline +# InChI = InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14- +# InChIKey = JYHCQVWYCGHXGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6682720000412701 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.16121 +# NumPeaks = 125 +# MolecularFingerPrint = 000000000000000000001000010000000000000000101000010010000000000001000001010100000001110011111010101010001001010110011000010001100010100100111111110111110111111111111000000000000000000000000000 +58.0654 3.29122 +68.0476 2.21199 +68.9962 1.77816 +70.0648 10.82227 +71.0362 1.53619 +84.046 2.76874 +86.0598 10.21413 +98.0602 81.88437 +123.0083 1.84197 +124.0408 1.14904 +126.0551 6.98501 +131.0496 2.6561 +139.025 2.2531 +141.0691 1.2227 +145.0643 2.36874 +147.0453 1.62998 +152.0534 1.56916 +153.0657 1.17173 +154.0494 8.15418 +155.0871 1.29979 +157.063 2.07709 +158.0728 1.23212 +159.0462 3.28994 +160.0561 1.34261 +165.0694 2.70064 +166.0541 2.16617 +167.0855 4.78801 +168.0558 3.88394 +169.0659 2.10578 +171.0813 1.29422 +173.0551 1.12505 +173.0955 4.35118 +174.068 1.70878 +177.0718 2.56317 +178.0755 1.27452 +179.086 3.24026 +180.0555 2.07452 +181.0661 1.79657 +182.0751 1.12291 +183.0817 3.10835 +185.0946 3.0621 +186.0666 1.73833 +187.0748 6.92934 +188.0834 2.78458 +189.0764 1.54946 +191.0839 1.09679 +193.0635 1.41028 +194.0655 2.10664 +195.0808 21.85011 +196.052 9.93148 +197.0591 4.006 +198.0676 6.02998 +199.0745 2.74647 +201.0699 6.6424 +204.0556 1.2531 +205.0664 3.77473 +207.0789 5.98287 +208.0522 2.59143 +209.0661 1.75803 +210.0674 3.22355 +211.0746 16.24411 +212.0547 1.91006 +213.0896 12.40257 +215.0729 1.4621 +217.0616 1.78672 +219.0767 3.58544 +220.0531 2.81884 +221.0602 3.11563 +222.067 1.8394 +223.0747 27.85439 +224.0457 13.04497 +225.0703 6.43255 +226.0618 100 +227.0703 3.52291 +233.0584 3.04111 +234.065 1.60086 +235.0742 14.60814 +236.0461 7.70878 +237.0618 3.34176 +238.062 9.46895 +239.0698 16.7409 +240.0778 2.47152 +241.0851 54.94647 +242.0568 28.49251 +243.0626 4.16874 +245.0537 1.25353 +247.0735 5.1606 +248.0471 3.03169 +249.0648 2.81627 +250.0604 6.0257 +251.0691 19.15203 +252.0411 72.93362 +253.0853 4.17645 +254.056 35.1606 +255.0627 1.45011 +257.0797 4.394 +263.0697 12.62955 +264.0456 1.91863 +265.0477 1.10535 +265.0658 2.08994 +266.0583 2.45867 +267.0631 40.73233 +269.08 31.00642 +270.0492 2.33019 +273.0532 2.02655 +275.0685 3.2364 +276.0411 7.3576 +278.0551 27.25054 +279.0648 3.09293 +281.1013 5.25054 +282.0494 1.50749 +285.076 2.61884 +291.0632 6.82227 +293.0775 4.88223 +294.052 3.37559 +296.1242 1.16831 +303.0646 1.73362 +304.0369 2.97987 +306.053 11.60171 +319.0619 2.33576 +321.0741 3.10749 +322.0468 3.80557 +334.0462 22.20128 +337.076 1.56231 +349.0767 1.87794 + +# SampleName = nPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = YFSUTJLHUFNCNZ-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.87564 1.929622 +83.038467 1.380656 +98.548433 1.678069 +119.062666 2.963301 +170.833581 0.537721 +279.663988 0.42035 +329.991314 0.903597 +498.955136 100 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 19.11675200000218 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.2 +# NumPeaks = 119 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +42.900002 0.007286 +60.5 0.007286 +71.199997 0.007286 +76.699997 0.007286 +81.400002 0.007286 +82.099998 0.007286 +85.699997 0.007286 +85.900002 0.007286 +86.099998 0.014572 +86.400002 0.014572 +86.800003 0.007286 +87 0.007286 +87.300003 0.007286 +89.699997 0.007286 +91.5 0.007286 +92.699997 0.007286 +93 0.014572 +93.300003 0.014572 +93.910001 0.145719 +94.800003 0.007286 +95.099998 0.007286 +105.599998 0.007286 +109.099998 0.007286 +109.400002 0.007286 +109.599998 0.007286 +110.900002 0.021858 +111.124998 0.029144 +112 0.007286 +115.199997 0.007286 +116.800003 0.007286 +118.400002 0.007286 +118.599998 0.014572 +119 0.03643 +119.880392 0.371585 +120.949999 0.043716 +121.400002 0.007286 +124.900002 0.007286 +134.800003 0.014572 +135.5 0.007286 +136.140002 0.07286 +136.399994 0.058288 +138.026466 4.845173 +139.099998 0.029144 +139.399994 0.007286 +139.600006 0.007286 +140.100006 0.007286 +142.699997 0.007286 +147.199997 0.007286 +149.100006 0.007286 +149.5 0.007286 +150.600006 0.014572 +150.800003 0.014572 +151.300003 0.021858 +152.399994 0.007286 +153.100006 0.021858 +154.100006 0.007286 +154.699997 0.007286 +155.100006 0.014572 +155.300003 0.007286 +155.5 0.007286 +155.775002 0.029144 +156 0.021858 +156.399994 0.007286 +160.699997 0.007286 +161.300003 0.014572 +162.077776 0.393443 +164.199997 0.007286 +173.399994 0.007286 +175.199997 0.007286 +177.899994 0.014572 +180.096622 9.923497 +180.899994 0.021858 +182.050003 0.014572 +182.5 0.007286 +190.699997 0.007286 +191.399994 0.007286 +193.399994 0.014572 +195.5 0.029144 +197.149846 37.857923 +198.115217 4.692168 +199.100006 0.007286 +199.399994 0.007286 +207.550003 0.014572 +207.899994 0.007286 +208.399994 0.007286 +212.75 0.014572 +213 0.007286 +213.199997 0.007286 +215.123262 15.096539 +216.100006 0.021858 +217.100006 0.014572 +217.300003 0.007286 +223.5 0.007286 +225 0.007286 +225.699997 0.007286 +225.899994 0.014572 +226.150002 0.014572 +229.399994 0.014572 +235 0.007286 +240.100006 0.007286 +250.199997 0.007286 +252.799998 0.021858 +253.3 0.03643 +253.600006 0.021858 +255.300003 0.007286 +257.449997 0.014572 +267 0.007286 +267.299988 0.029144 +267.5 0.03643 +268.24591 3.205829 +269 0.007286 +271.100006 0.014572 +280.5 0.007286 +282.200012 0.007286 +283.200012 0.029144 +283.5 0.029144 +285.230732 100 +287.200012 0.007286 +288 0.007286 + +# SampleName = 5mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MLMPJIZPFXGYRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +63.662003 14.236565 +64.179127 18.501856 +77.099003 12.274719 +79.86473 90.952105 +98.996196 59.666835 +118.737986 19.639105 +129.867278 87.129828 +180.353886 100 +219.000957 9.34217 +229.916435 64.312497 +279.810172 43.613534 +316.9392 8.37352 +499.080798 42.902164 + +# SampleName = 4mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MDEVHGNTMAPDQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +63.671086 6.884927 +80.040991 100 +82.897209 7.167729 +99.105975 29.443089 +118.89889 24.182639 +129.922024 35.070288 +169.291483 1.69866 +180.033321 28.639615 +230.086958 29.018632 +279.697282 6.967816 +310.778979 7.419682 +329.743587 23.352563 +394.769693 2.689764 +444.548474 3.66838 +462.652264 13.070762 +486.697002 2.101921 +498.952397 18.152291 + +# SampleName = 5mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MLMPJIZPFXGYRO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 16 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.882798 58.808695 +83.036797 17.368826 +98.717123 36.29184 +119.290468 6.490908 +130.013837 85.961359 +168.994805 5.886352 +179.841756 32.722547 +193.61804 25.261757 +218.896516 16.583469 +229.687277 47.532506 +280.089868 41.238845 +310.638891 6.380274 +379.986828 8.557287 +429.697153 9.5854 +496.816098 4.526593 +498.828325 100 + +# SampleName = 44m2PFOS +# InChI = InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) +# InChIKey = SIBWNSUYVDSFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +68.808 23.38641 +80.050429 34.047977 +129.798504 15.148027 +180.124819 33.565273 +229.935047 36.930069 +268.80898 100 +279.878837 11.475544 +430.654565 12.634595 +431.355136 10.559049 +498.659003 50.131495 + +# SampleName = Oseltamivir carboxylate +# InChI = InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 +# InChIKey = NENPYTRHICXVCS-YNEHKIRRSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 19.11675200000218 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.2 +# NumPeaks = 217 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010000000000000000000000000101100001000001010010101000010000011101011010011001100011100000111110010111110111111110111000000000000000000000000000 +41.200001 0.026375 +41.599998 0.013187 +42 0.013187 +42.35 0.05275 +42.75 0.079124 +43.064705 0.224186 +43.900002 0.039562 +44.200001 0.013187 +45 0.013187 +45.200001 0.013187 +54.950001 0.026375 +55.5 0.013187 +57 0.013187 +58.599998 0.013187 +59 0.013187 +59.200001 0.026375 +60.069105 1.622049 +65.149998 0.026375 +65.400002 0.026375 +67.180002 0.131874 +68.049999 0.079124 +68.400002 0.026375 +69 0.039562 +70.300003 0.013187 +70.583332 0.079124 +71.157143 0.738494 +71.900002 0.013187 +72.400002 0.013187 +76.049999 0.026375 +76.300003 0.013187 +77.066668 0.079124 +77.699997 0.013187 +78.900002 0.013187 +79.25 0.026375 +79.900002 0.013187 +80.199997 0.013187 +80.400002 0.013187 +80.850002 0.026375 +81.25 0.026375 +81.900002 0.013187 +82.300001 0.039562 +82.699997 0.039562 +83 0.039562 +83.350002 0.026375 +84.5 0.013187 +85 0.026375 +85.5 0.05275 +85.936365 0.290123 +86.890911 0.290123 +87.649998 0.026375 +89.5 0.013187 +89.900002 0.013187 +90.400002 0.013187 +91.5 0.026375 +92.133334 0.316497 +94.055461 15.455624 +96.149998 0.026375 +96.5 0.013187 +97.174997 0.05275 +98.199997 0.013187 +98.5 0.013187 +99.300003 0.013187 +104.199997 0.013187 +104.400002 0.013187 +104.950001 0.079124 +105.300003 0.013187 +105.9875 0.210998 +106.400002 0.05275 +106.599998 0.013187 +106.800003 0.013187 +107.199997 0.039562 +107.599998 0.013187 +108 0.039562 +109.093104 0.382434 +110.068421 0.751681 +111.04386 1.503363 +111.941668 0.316497 +112.5 0.026375 +112.900002 0.013187 +114 0.013187 +115.900002 0.013187 +117.699997 0.039562 +117.900002 0.039562 +118.283335 0.079124 +119.996239 11.921403 +120.959614 0.685744 +122.800003 0.013187 +123.400002 0.013187 +125.099998 0.026375 +125.599998 0.013187 +126 0.013187 +126.199997 0.013187 +127.099998 0.013187 +127.300003 0.013187 +127.900002 0.013187 +130.800003 0.013187 +131.800003 0.013187 +132.300003 0.013187 +133 0.079124 +133.266668 0.079124 +133.5 0.039562 +134 0.065937 +134.699997 0.039562 +135 0.118687 +135.300003 0.065937 +138.029091 100 +140.800003 0.013187 +141 0.026375 +141.300003 0.013187 +143.199997 0.013187 +146.699997 0.013187 +146.899994 0.013187 +148.849998 0.026375 +149.399994 0.013187 +151.051851 0.712119 +152.199997 0.065937 +152.399994 0.039562 +153.255556 0.237373 +155.115388 0.685744 +156.017707 1.26599 +158.899994 0.013187 +159.300003 0.013187 +159.600001 0.039562 +160.100006 0.026375 +162.047771 6.211262 +162.899999 0.039562 +163.949997 0.026375 +164.349998 0.026375 +165.100006 0.026375 +165.5 0.013187 +166.300003 0.013187 +167 0.013187 +167.75 0.026375 +168 0.013187 +168.25 0.026375 +168.899994 0.026375 +169.25 0.026375 +169.600006 0.013187 +171.399994 0.013187 +172.600006 0.013187 +172.800003 0.039562 +173.050003 0.026375 +173.449997 0.05275 +175 0.013187 +175.199997 0.013187 +176.949997 0.026375 +180.114327 81.366214 +181.399994 0.013187 +182 0.026375 +184.5 0.013187 +185.100006 0.013187 +190.699997 0.013187 +191.199997 0.026375 +192.800003 0.013187 +193.399994 0.013187 +193.699997 0.013187 +193.899994 0.013187 +194.300003 0.039562 +194.5 0.026375 +194.699997 0.013187 +197.147943 90.716075 +198.120675 36.357642 +201.200002 0.039562 +201.5 0.013187 +202.800003 0.013187 +203.050003 0.026375 +207.199997 0.013187 +207.399994 0.013187 +207.874996 0.05275 +208.5 0.039562 +209.300003 0.013187 +211 0.026375 +211.25 0.05275 +211.600006 0.013187 +212.199997 0.013187 +212.399994 0.013187 +213.300003 0.013187 +213.5 0.013187 +215.138944 39.483054 +216.199997 0.026375 +217.399994 0.013187 +220.699997 0.013187 +224.75 0.05275 +225.400002 0.05275 +226.0625 0.210998 +227.899994 0.013187 +228.899994 0.013187 +232.100006 0.013187 +235.600006 0.026375 +239.5 0.013187 +241 0.013187 +241.199997 0.013187 +248.800003 0.013187 +250.199997 0.013187 +250.449997 0.026375 +252.25 0.026375 +252.800003 0.013187 +253.075005 0.05275 +253.300003 0.013187 +253.700002 0.039562 +254.100006 0.013187 +255.199997 0.013187 +255.399994 0.013187 +257 0.013187 +257.25 0.026375 +257.5 0.013187 +265.299988 0.013187 +266.774994 0.05275 +267.349991 0.131874 +268.21182 6.804695 +269.349991 0.026375 +270.299988 0.013187 +282.5 0.013187 +283.100006 0.013187 +284 0.05275 +285.250578 20.519583 +286.200012 0.013187 + +# SampleName = 44m2PFOS +# InChI = InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) +# InChIKey = SIBWNSUYVDSFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +99.234338 6.269458 +179.948738 2.449241 +230.220239 21.596068 +268.894161 59.364887 +279.761627 12.265866 +319.123967 32.778761 +498.908106 100 + +# SampleName = 44m2PFOS +# InChI = InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) +# InChIKey = SIBWNSUYVDSFHF-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +69.109813 53.769113 +79.783111 100 +118.881255 7.601688 +129.86733 57.176598 +179.718158 13.508097 +219.313491 9.041205 +223.137834 6.282564 +230.152661 8.584036 +269.246238 45.164341 + +# SampleName = 1mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) +# InChIKey = LYZNUCXUQHMFTA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000014622 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100000101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.866816 6.099075 +98.878235 100 +118.698627 14.349784 +169.087016 43.70712 +218.990599 38.930951 +268.821225 30.42752 +340.763641 2.958648 +378.712877 7.204857 +418.792491 40.912122 +498.958431 45.271494 + +# SampleName = Perfluorooctanoic acid +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) +# InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +119.000001 29.802721 +168.66357 100 +219.042244 23.856664 +369.262473 7.699729 +381.130243 17.634769 +410.672836 10.788764 +412.705942 8.028199 + +# SampleName = 4mPFOS +# InChI = InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) +# InChIKey = MDEVHGNTMAPDQA-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.218632000071466 +# MSLevel = MS2 +# IonizedPrecursorMass = 498.9 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000001101000001001000100101100001101000100000001000000100000000000001000110000100000000000101000100010100100000010100000000001000010000000000000000000000000000 +79.993461 100 +89.14469 5.130261 +98.774616 30.451328 +118.977555 34.411932 +129.758775 45.84186 +182.144169 3.282261 +229.772006 24.456104 +341.858032 5.61704 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 664.12 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +193.054749 0.152084 +215.869308 0.066958 +232.094589 5.726741 +250.218964 0.27085 +312.128662 0.144248 +328.20462 0.069536 +330.13266 0.221859 +348.187195 0.806131 +371.084412 0.362239 +410.173706 0.996622 +428.110046 4.555397 +444.165283 1.483793 +452.241272 0.059363 +524.091675 100 +529.063965 0.596454 +542.055847 80.621868 +542.762634 0.153935 + +# SampleName = Acetyl-CoA +# InChI = InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 +# InChIKey = ZSLZBFCDCINBPY-ZSJPKINUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 810.13 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010011001001011011111011100111110011110111011101111100111111110111111111101111111111011111111111111111111000000000000000000000000000 +232.211426 0.065769 +243.208725 0.595451 +261.248566 1.168511 +264.199219 0.069611 +273.262451 0.357779 +282.22467 0.056666 +285.348022 0.327527 +286.376984 0.054144 +303.23645 95.334593 +303.855743 0.139164 +312.111633 4.364434 +323.282898 0.296108 +330.108093 3.836584 +341.213379 0.220081 +383.038635 1.21218 +401.126343 20.229078 +410.105652 50.16492 +419.178162 0.219543 +428.074158 100 +428.678894 0.376078 +437.066223 0.05165 +461.414124 0.076189 +474.920288 0.254107 +479.506165 0.070442 +489.996094 0.119898 +508.096069 2.124036 +512.151489 0.053999 +592.190247 2.083864 +609.899963 1.10331 +620.179871 0.057221 +674.991089 0.78547 +690.63446 0.452371 +691.244202 0.700714 +712.167053 0.103783 +768.006531 0.275901 +792.237488 1.571434 +801.053284 0.071005 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 372.54 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +123.012779 49.449185 +136.039825 2.319836 +177.141312 0.056837 +232.189026 1.683406 +273.161652 0.074767 +329.953827 0.230328 +335.218567 0.3871 +355.117737 0.141718 +363.618744 18.889392 +364.593079 0.308736 +410.153015 4.480138 +415.251862 0.180998 +428.2117 0.302558 +469.095123 0.698151 +486.879913 0.381672 +490.145905 8.562534 +506.131653 0.949261 +508.134583 2.514062 +511.14386 0.099911 +524.086365 0.101702 +586.160645 2.114647 +590.667969 0.053478 +604.076477 100 +604.984497 0.272668 +609.158997 0.769347 +622.035706 33.377507 +623.131165 0.135062 + +# SampleName = NADP+ +# InChI = InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = XJLXINKUBYWONI-NNYOXOHSSA-O +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 744.08 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100011001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +232.262543 0.718203 +312.244324 0.192881 +330.137177 0.446914 +371.213196 0.053093 +410.196777 3.456942 +428.2453 0.276237 +469.108154 0.496449 +490.064758 8.841613 +506.164246 0.726913 +508.205566 2.216913 +524.148987 0.217464 +586.078064 0.454278 +604.014771 100 +604.694885 0.30498 +609.160583 0.070456 +622.016418 42.033301 +726.048584 0.644779 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 786.16 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +243.108643 0.489713 +250.347839 0.061779 +267.865356 0.057866 +297.284515 0.116393 +323.392822 0.18212 +334.100281 0.377441 +341.261841 0.621382 +348.144958 100 +352.340668 0.082852 +359.369537 1.285356 +396.07135 1.212464 +403.268372 0.246827 +421.172485 2.602029 +422.237488 0.566275 +428.02124 0.317084 +428.629211 0.144622 +439.154541 52.78127 +612.882019 0.110771 +743.27655 0.06174 +769.139343 0.516181 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 439.10 +# NumPeaks = 46 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +157.134857 0.065593 +172.160004 0.290983 +173.068268 0.06089 +178.080658 0.070267 +198.161713 0.157549 +200.272278 0.237386 +212.179138 0.113327 +218.122559 0.075929 +224.269028 0.126116 +226.173828 0.178031 +243.129211 8.686437 +244.378235 0.067439 +252.18338 0.292849 +253.223358 0.058767 +254.240601 0.168722 +255.237305 0.194071 +257.177185 0.058747 +267.152008 0.114944 +268.10556 0.21382 +269.198944 0.101973 +270.367401 0.057707 +272.234589 0.05419 +280.134155 0.595248 +283.228088 0.132272 +285.244446 0.107542 +297.138397 3.595256 +298.318726 0.32961 +299.38092 0.092358 +311.21637 0.367653 +313.416077 0.096233 +323.270813 6.410022 +334.282288 0.83247 +341.174622 34.690646 +341.791199 0.166406 +351.582062 0.15439 +352.307373 0.517108 +359.215485 41.053656 +377.090118 0.114743 +378.25882 1.220885 +379.175323 0.728796 +394.316376 0.096851 +396.202179 28.894893 +397.223938 0.168185 +403.226593 2.027397 +421.22876 100 +422.246796 2.890616 + +# SampleName = FAD +# InChI = InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 +# InChIKey = VWWQXMAJTJZDQX-UYBVJOGSSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 348.07 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000110000000001000011001000010010001001001011110011100011110011110111011100110100001011110111110111101111110111110111111111111111111000000000000000000000000000 +108.970856 0.111062 +118.996414 6.494419 +136.044907 100 +137.00293 0.11595 +250.14212 0.407716 +268.281403 0.082128 +275.266052 0.26488 +330.195862 0.113806 + +# SampleName = alpha-D-Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-DVKNGEFBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 171.15 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +56.985764 1.486131 +71.900116 17.85564 +72.968918 2.118109 +83.012703 0.498136 +85.084686 0.067845 +88.94754 100 +92.043472 0.299752 +92.872452 0.218661 +99.069702 0.137713 +100.001816 0.075862 +100.957855 1.210677 +105.059265 0.053476 +109.127533 0.540016 +115.114456 0.084882 +124.898346 0.305517 +126.115585 0.073085 +126.984436 0.142818 +129.307129 0.613879 +130.082031 0.797114 +135.124878 0.210597 +142.113434 0.100934 +153.071274 0.418043 +154.110718 0.148791 +171.093277 0.061864 + +# SampleName = alpha-D-Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-DVKNGEFBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 154.02 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +72.075554 0.097117 +74.046608 1.530921 +87.98204 3.44723 +108.055588 14.830496 +112.98053 0.348815 +135.907394 100 +153.992096 0.141231 + +# SampleName = beta-D-Fructose 1,6-bisphosphate +# InChI = InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1 +# InChIKey = RNBGYGVWRKECFJ-ARQDHWQXSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 391.28 +# NumPeaks = 18 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001010100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +113.160553 0.095591 +118.889236 0.07765 +121.146683 0.587448 +148.961929 100 +167.008026 23.642698 +240.954803 0.065721 +254.321686 0.131235 +257.974396 0.350746 +258.892151 0.255641 +260.146484 3.823036 +260.780548 7.95292 +261.456757 0.230086 +276.562256 0.071738 +279.014618 29.158485 +279.699951 0.130773 +293.619995 0.12522 +355.264709 0.173351 +362.978058 0.107482 + +# SampleName = beta-D-Fructose 1,6-bisphosphate +# InChI = InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1 +# InChIKey = RNBGYGVWRKECFJ-ARQDHWQXSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 341.00 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001010100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +224.911865 0.082591 +243.1091 0.107773 +305.074554 0.420757 +323.038757 100 + +# SampleName = alpha-D-Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-DVKNGEFBSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 261.04 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +85.019669 0.067635 +98.946503 1.308679 +127.051651 0.499134 +143.078674 0.067756 +145.136139 0.273991 +147.22316 0.105797 +158.218475 0.059599 +159.321457 0.07131 +171.262421 0.13243 +179.143814 0.256691 +182.917358 0.218437 +186.358017 0.07845 +205.196121 0.067486 +207.03688 1.995862 +224.965851 11.390868 +232.308701 0.073152 +236.544205 0.059508 +242.927505 100 +243.594238 0.18098 +246.599442 0.065103 +261.288574 0.081217 + +# SampleName = beta-D-Fructose 1,6-bisphosphate +# InChI = InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1 +# InChIKey = RNBGYGVWRKECFJ-ARQDHWQXSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 171.15 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000010000011100001000001010100100100000000001101110111000111110010010101011010101000011000000000000000000000000000 +54.958118 0.101069 +56.976128 1.65183 +67.084961 0.09112 +69.142136 0.067354 +71.972672 20.215707 +73.010208 2.370194 +82.986542 0.562645 +84.065308 0.058972 +85.090195 0.114321 +88.954147 100 +89.83017 0.167488 +92.033585 0.373208 +93.052841 0.280523 +93.976425 0.124904 +98.970276 0.33504 +101.016785 1.332485 +109.043121 0.693832 +125.218201 0.073626 +127.051819 0.070577 +129.016647 0.751871 +130.03035 0.29088 +135.079834 0.125675 +144.354965 0.067578 +153.235123 0.396701 +171.080261 0.390853 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 219 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.925 0.071289 +39.299999 0.053466 +39.799999 0.026733 +41.108333 2.780253 +41.833333 0.053466 +42.099998 0.026733 +43.120488 1.826769 +43.900002 0.008911 +44.099998 0.008911 +49.799999 0.008911 +50 0.008911 +50.200001 0.008911 +50.5 0.017822 +51.2125 0.142577 +51.599998 0.026733 +51.900002 0.017822 +53.105785 1.078239 +53.895835 0.213866 +55.078897 20.691499 +56.025 0.071289 +57.099998 0.213866 +58.099998 0.008911 +58.599998 0.008911 +58.799999 0.008911 +59.049999 0.017822 +59.299999 0.008911 +60.400002 0.008911 +61.599998 0.008911 +62 0.008911 +62.599998 0.017822 +62.900002 0.008911 +63.299999 0.026733 +63.700001 0.026733 +64 0.026733 +65.049164 2.664409 +67.109371 51.158439 +69.089087 8.982356 +70.300003 0.008911 +70.549999 0.017822 +70.900002 0.017822 +71.275002 0.035644 +71.599998 0.017822 +72.699997 0.008911 +73.099998 0.008911 +73.900002 0.017822 +74.099998 0.008911 +74.466667 0.053466 +74.699997 0.044555 +74.900002 0.044555 +75.886365 0.196043 +77.084991 27.96293 +79.060373 77.490643 +81.110907 72.384602 +83.11425 3.564427 +84.5 0.008911 +84.900002 0.008911 +85.5 0.008911 +86.800003 0.008911 +87.5 0.017822 +88 0.044555 +88.300003 0.035644 +89.099998 0.151488 +91.070897 100 +93.097901 45.856354 +95.074577 28.390661 +96.833333 0.053466 +97.333336 0.053466 +100.900002 0.017822 +101.300003 0.026733 +103.067634 5.836749 +105.045267 88.665122 +107.056632 17.19836 +109.118041 3.457494 +111.199997 0.008911 +112.5 0.008911 +112.699997 0.035644 +113.199997 0.035644 +113.827273 0.196043 +115.055162 8.545714 +117.091721 24.434147 +119.061755 31.38478 +121.091774 3.466405 +122 0.008911 +122.199997 0.035644 +122.400002 0.026733 +123.114634 0.365354 +123.900002 0.008911 +124.950001 0.017822 +126.48 0.178221 +128.092189 14.828016 +129.098224 23.079665 +131.141186 27.499554 +133.126226 7.271431 +133.800003 0.089111 +134.100006 0.053466 +135.064584 0.855462 +136.800003 0.008911 +137.25 0.035644 +137.899994 0.017822 +138.300003 0.017822 +138.90909 0.196043 +139.300003 0.062377 +139.5 0.053466 +139.699997 0.044555 +141.165131 5.801105 +143.10332 24.692568 +145.104629 31.955088 +147.151217 7.324898 +148.100006 0.017822 +149.12771 0.739619 +150.5 0.008911 +151 0.008911 +151.25 0.035644 +152.119998 0.089111 +153.121738 0.819818 +155.105115 6.620923 +157.131721 18.428088 +159.137891 9.124933 +161.168388 4.312957 +162.020001 0.089111 +162.5 0.008911 +162.699997 0.008911 +163 0.035644 +163.600006 0.008911 +164.199997 0.035644 +164.95862 0.258421 +166.5 0.089111 +167.092307 0.463376 +169.097457 3.50205 +171.122994 8.216004 +172.010527 0.338621 +173.202521 4.241668 +174.100006 0.035644 +174.366664 0.053466 +175.204652 0.383176 +176.800003 0.017822 +177.025002 0.035644 +177.849998 0.053466 +178.199997 0.044555 +178.399994 0.008911 +178.600006 0.008911 +178.800003 0.026733 +179.100006 0.035644 +179.300003 0.044555 +179.699997 0.008911 +180.299998 0.106933 +181.399994 0.115844 +182.221873 0.285154 +183.16794 2.3347 +184.207728 1.960435 +185.172073 6.317947 +186.157144 0.623775 +187.182457 1.015862 +188.200002 0.026733 +189.349998 0.106933 +190.349998 0.017822 +190.899994 0.008911 +191.199997 0.008911 +191.399994 0.008911 +193.199997 0.026733 +193.399994 0.008911 +193.600006 0.008911 +193.899994 0.008911 +194.600006 0.017822 +194.899994 0.035644 +195.3 0.115844 +196.399994 0.0802 +197.218478 1.639636 +198.10476 0.374265 +199.20421 5.92586 +200.316668 0.267332 +201.034485 0.258421 +202 0.008911 +202.800003 0.008911 +203.100006 0.008911 +204.100006 0.008911 +204.699997 0.008911 +205.600006 0.008911 +206.600006 0.008911 +207 0.008911 +207.199997 0.008911 +207.550003 0.017822 +208.199997 0.017822 +209.199997 0.062377 +210.266668 0.053466 +211.176871 1.309927 +211.800003 0.044555 +212.350002 0.213866 +213.177776 0.801996 +214.516668 0.053466 +215.100006 0.008911 +218.699997 0.008911 +221 0.008911 +221.449997 0.017822 +222.800003 0.008911 +223.1625 0.071289 +223.5 0.026733 +224.150002 0.035644 +225.20303 1.176261 +226.114857 1.559437 +227.399994 0.133666 +228.199997 0.008911 +236.100006 0.008911 +236.600006 0.008911 +236.800003 0.008911 +237.150002 0.017822 +237.399994 0.008911 +238.399994 0.026733 +239.040001 0.089111 +239.399994 0.0802 +239.989999 0.089111 +240.406896 0.258421 +252.100001 0.026733 +252.650002 0.017822 +253 0.017822 +253.300003 0.035644 +253.699997 0.026733 +254.399994 0.017822 +255.343477 1.024773 + +# SampleName = Brassicasterol +# InChI = InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = OILXMJHPFNGGTO-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 381.400000 +# NumPeaks = 324 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.900002 0.046555 +39.099998 0.023277 +39.299999 0.023277 +40.599998 0.069832 +40.956251 0.372439 +41.299999 0.09311 +41.700001 0.023277 +42.299999 0.09311 +43.046315 2.211359 +43.700001 0.046555 +51 0.023277 +51.900002 0.046555 +52.700001 0.069832 +52.900002 0.116387 +53.275 0.09311 +53.5 0.023277 +55.073054 7.774674 +57.123848 25.768156 +58.299999 0.046555 +58.700001 0.046555 +61.299999 0.023277 +62 0.023277 +63.299999 0.023277 +64.199997 0.023277 +64.599998 0.09311 +64.900002 0.162942 +65.099998 0.09311 +65.333336 0.209497 +67.104382 14.874302 +69.073247 96.578212 +71.120257 12.639665 +73 0.023277 +75.699997 0.023277 +76.911766 0.791434 +78.03 0.232775 +79.017195 10.288641 +81.084361 73.230912 +83.090438 46.252328 +85.117705 7.099628 +86 0.023277 +88.599998 0.023277 +88.900002 0.023277 +89.574999 0.09311 +90.027272 0.256052 +91.032204 10.986965 +93.092499 40.339851 +95.055494 100 +97.105587 20.833333 +98.099998 0.069832 +98.350002 0.046555 +99.099998 0.09311 +99.800003 0.023277 +100.199997 0.023277 +101.099998 0.023277 +102 0.046555 +103.066666 0.27933 +103.400002 0.209497 +103.738096 0.488827 +105.051693 35.75419 +107.023035 51.536313 +109.07794 79.981378 +111.090361 7.728119 +112.099998 0.023277 +113 0.09311 +113.400002 0.046555 +115.099998 0.139665 +115.300003 0.069832 +115.800003 0.116387 +117.010526 2.653631 +119.043694 31.005587 +121.095207 38.850093 +123.061218 26.769088 +124.099998 0.069832 +125.024444 2.094972 +125.900002 0.023277 +126.099998 0.023277 +126.75 0.046555 +127.099998 0.023277 +127.840001 0.116387 +128.1625 0.18622 +129.140788 1.769088 +131.1 17.155493 +133.10993 39.851024 +135.084558 55.772812 +137.044031 6.238361 +137.899994 0.046555 +138.399994 0.023277 +138.912495 0.18622 +139.300003 0.116387 +139.600006 0.023277 +140.625004 0.09311 +140.899994 0.023277 +141.100006 0.069832 +141.374996 0.09311 +142.112505 0.18622 +143.02967 4.236499 +145.086427 42.877095 +147.126111 84.869646 +149.126212 42.271881 +150.300003 0.116387 +151.122132 2.839851 +152 0.046555 +152.199997 0.046555 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30.772812 +242.100006 0.232775 +243.316 6.98324 +244.300003 0.023277 +245.28 5.819367 +247.283869 1.443203 +248.100006 0.023277 +248.800003 0.046555 +249.300003 0.023277 +249.5 0.046555 +250.699997 0.023277 +251.399994 0.046555 +251.699997 0.023277 +252.150002 0.046555 +252.5 0.046555 +252.987499 0.372439 +253.326085 1.070764 +255.284177 29.422719 +256.33749 0.372439 +257.243444 5.679702 +258.100006 0.023277 +258.324989 0.09311 +259.428072 2.653631 +260.399994 0.046555 +260.75 0.046555 +261 0.046555 +261.33749 0.18622 +261.799988 0.023277 +265.600006 0.046555 +266 0.069832 +266.600006 0.023277 +267.292855 0.651769 +269.284588 12.68622 +270.216675 0.139665 +271.252578 11.289572 +272.399994 0.023277 +273.299998 4.166667 +275.349991 0.046555 +277.600006 0.023277 +279.200012 0.046555 +279.600006 0.023277 +280.600006 0.023277 +281 0.162942 +281.323528 0.395717 +282.276473 0.791434 +283.298411 8.798883 +284.100006 0.069832 +285.306297 5.912477 +286.100006 0.09311 +287.437039 0.628492 +288.899994 0.023277 +289.200012 0.023277 +293 0.023277 +294 0.046555 +294.600006 0.023277 +295 0.09311 +295.428567 0.325885 +296 0.302607 +297.317392 24.627561 +298.100006 0.023277 +298.399994 0.09311 +299.305032 7.402235 +300.100006 0.046555 +300.299988 0.023277 +301.050003 0.09311 +301.299988 0.069832 +301.700012 0.069832 +304.600006 0.023277 +307.200012 0.023277 +309.299988 0.116387 +309.733337 0.139665 +310 0.023277 +310.216675 0.139665 +311.325542 8.566108 +312.100006 0.09311 +312.466665 0.139665 +313.313047 0.535382 +315.399994 0.023277 +315.600006 0.023277 +316.700012 0.023277 +319.100006 0.023277 +319.299988 0.023277 +320.899994 0.046555 +321.100006 0.023277 +321.5 0.046555 +322.799988 0.023277 +323.150005 0.18622 +323.5 0.069832 +323.75 0.046555 +324 0.046555 +324.762497 0.18622 +325.464208 2.211359 +326.399994 0.046555 +326.600006 0.069832 +327.100006 0.023277 +327.299988 0.023277 +327.5 0.023277 +328.5 0.256052 +332.899994 0.023277 +334.899994 0.046555 +335.5 0.023277 +337 0.046555 +337.399994 0.069832 +337.600006 0.023277 +338.200012 0.162942 +339.368419 0.884544 +340.200012 0.023277 +340.5 0.023277 +340.700012 0.023277 +351.299988 0.069832 +351.5 0.023277 +352.100006 0.023277 +352.299988 0.069832 +352.550003 0.046555 +353.366662 0.209497 +362.799988 0.023277 +363 0.023277 +365.399994 0.023277 +366.381254 0.744879 +379.300003 0.09311 +380 0.116387 +381.408154 59.380819 +382.299988 0.046555 +382.600006 0.023277 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 247 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.700001 0.029087 +40.25 0.058173 +41.299999 0.058173 +42.5 0.058173 +42.85 0.232693 +43.275 0.116347 +50.900002 0.029087 +52.900002 0.029087 +53.099998 0.058173 +54.200001 0.08726 +54.599998 0.058173 +55.121428 0.814427 +55.75 0.058173 +57.200001 0.26178 +57.400002 0.058173 +59.15 0.058173 +64.800003 0.058173 +65.099998 0.08726 +65.599998 0.058173 +66.300003 0.08726 +67.096581 3.403141 +68.199997 0.029087 +68.935295 0.988947 +69.246154 0.756254 +70 0.029087 +71.033333 0.34904 +71.5 0.058173 +72.900002 0.029087 +75.5 0.029087 +75.950001 0.058173 +76.199997 0.029087 +77.088234 0.988947 +77.800003 0.08726 +78 0.116347 +79.073034 10.354857 +81.112102 18.266434 +82.545833 0.69808 +83.127848 4.595695 +84 0.058173 +84.757143 0.407213 +85.179997 0.4363 +87.099998 0.029087 +88 0.029087 +88.800003 0.029087 +89.199997 0.058173 +89.5 0.029087 +89.699997 0.029087 +89.900002 0.029087 +91.028014 8.202443 +91.986667 0.4363 +93.122131 21.291449 +93.988889 0.52356 +95.069697 15.357766 +97.097959 2.850494 +98.400002 0.058173 +98.799999 0.116347 +99.099998 0.08726 +99.325003 0.116347 +99.599998 0.029087 +100.5 0.029087 +100.699997 0.029087 +101.25 0.058173 +102.5 0.029087 +103.066666 0.17452 +105.032065 25.21815 +107.06827 50.78534 +109.101546 11.285631 +110.5 0.029087 +110.900002 0.465387 +111.134613 0.756254 +112.800003 0.116347 +113.099998 0.029087 +113.400002 0.08726 +113.800003 0.029087 +114.25 0.058173 +114.800003 0.116347 +115.099998 0.116347 +115.400002 0.058173 +115.900002 0.116347 +116.387502 0.232693 +117.101283 4.537522 +117.800003 0.08726 +119.078049 16.695753 +121.076515 15.357766 +123.046315 5.526469 +124 0.058173 +125.117648 0.988947 +127 0.029087 +127.5 0.058173 +128.199997 0.17452 +129.110713 0.814427 +130.14 0.727167 +131.175927 9.424084 +131.699997 0.26178 +133.13149 20.506108 +135.136884 22.396742 +136.5 0.08726 +137.204 1.454334 +137.800003 0.029087 +139.149998 0.232693 +139.600006 0.029087 +140.600006 0.029087 +140.899994 0.058173 +141.374996 0.116347 +142 0.145433 +143.09 4.944735 +145.095283 30.831879 +147.151854 61.198371 +149.157564 6.922629 +150.399994 0.058173 +151.140676 1.716114 +152.100006 0.029087 +152.349998 0.058173 +152.800003 0.17452 +153.100006 0.145433 +153.949997 0.058173 +154.600006 0.029087 +154.800003 0.058173 +155 0.17452 +155.399994 0.058173 +155.800003 0.058173 +156.100002 0.232693 +157.174244 3.839442 +157.699997 0.232693 +159.126809 41.012216 +161.144403 94.066318 +163.127478 6.457243 +164.300003 0.029087 +164.600006 0.116347 +165.009091 0.639907 +166.100006 0.029087 +166.300003 0.029087 +166.5 0.029087 +167.100006 0.145433 +167.399994 0.08726 +168.100006 0.058173 +168.5 0.029087 +169.099998 0.232693 +169.449997 0.17452 +169.699997 0.08726 +170 0.116347 +171.104839 7.213496 +173.199825 33.216987 +173.899994 0.145433 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0.029087 +222.800003 0.029087 +224.449997 0.058173 +225.199997 0.116347 +225.449997 0.17452 +226 0.639907 +227.180173 3.374055 +227.800003 0.145433 +228.075005 0.116347 +228.300003 0.08726 +229.251853 0.78534 +229.5 0.465387 +229.800003 0.145433 +230.242857 0.407213 +230.699997 0.08726 +230.999998 0.232693 +231.474998 0.116347 +232.199997 0.029087 +236.699997 0.029087 +237.199997 0.029087 +237.5 0.058173 +238.300003 0.058173 +239 0.058173 +239.374996 0.116347 +240.256863 1.483421 +241.322222 0.26178 +242.300003 0.058173 +242.600006 0.058173 +242.949997 0.116347 +243.399994 0.058173 +243.600006 0.029087 +243.800003 0.029087 +244.199997 0.145433 +244.992857 0.407213 +245.600006 0.203607 +250.300003 0.029087 +251.899994 0.029087 +253.066666 0.52356 +253.5 0.145433 +255.33409 100 +256.200012 0.058173 +256.399994 0.08726 +256.75 0.058173 +257 0.029087 +257.299988 0.029087 +257.700012 0.029087 +258.228572 0.814427 +270.700012 0.029087 +271.200012 0.058173 +272.316655 0.17452 +273.336748 26.119837 +274.399994 0.029087 +274.899994 0.029087 + +# SampleName = Cholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-JKUMBUQESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.451000 +# NumPeaks = 287 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.5 0.018829 +39.049999 0.112973 +39.400002 0.018829 +39.900002 0.037658 +40.099998 0.018829 +41.135789 1.78874 +43.096532 6.514781 +44.099998 0.056487 +45.200001 0.018829 +50 0.018829 +50.900002 0.018829 +51.099998 0.056487 +51.450001 0.037658 +51.75 0.037658 +52.099998 0.018829 +53.1 0.508379 +55.0628 36.038411 +57.136193 16.023348 +58.099998 0.094144 +58.35 0.037658 +58.799999 0.037658 +59.1 0.056487 +60.799999 0.018829 +61.099998 0.018829 +61.799999 0.018829 +62.400002 0.018829 +63.200001 0.018829 +64 0.075315 +65.079168 0.903785 +67.087769 59.423837 +69.083388 39.898324 +71.128929 5.272077 +71.900002 0.018829 +72.300003 0.037658 +72.599998 0.018829 +72.850002 0.112973 +73.300003 0.056487 +75.099998 0.018829 +75.699997 0.018829 +75.900002 0.037658 +76.199997 0.094144 +77.010959 2.749011 +79.018701 28.695161 +81.088967 100 +83.114683 16.927132 +84.300001 0.112973 +84.599998 0.094144 +85.017241 0.546037 +85.850002 0.037658 +86.199997 0.018829 +86.699997 0.018829 +87.300003 0.018829 +88.199997 0.018829 +88.400002 0.018829 +88.599998 0.018829 +88.900002 0.037658 +89.599998 0.112973 +91.030914 14.008661 +93.066593 42.157786 +95.046208 91.35756 +97.103529 3.200904 +97.950001 0.037658 +99.099998 0.018829 +101.199997 0.018829 +101.699997 0.018829 +101.900002 0.018829 +102.199997 0.018829 +102.984616 0.244775 +103.583332 0.112973 +105.004903 7.682169 +107.041744 24.402184 +109.079806 30.954622 +110.5 0.075315 +110.783335 0.112973 +111 0.094144 +111.237499 0.150631 +115.199997 0.037658 +115.699997 0.018829 +116.049999 0.037658 +116.400002 0.018829 +116.857143 0.263604 +117.26923 0.244775 +117.599998 0.056487 +118.099998 0.094144 +118.300003 0.131802 +119.049557 4.255319 +121.102128 10.619469 +121.800003 0.150631 +123.092593 4.57541 +123.75 0.037658 +127.599998 0.018829 +128.100001 0.056487 +128.800003 0.018829 +129 0.018829 +129.5 0.018829 +129.75 0.037658 +130 0.037658 +130.300003 0.037658 +130.984211 0.357748 +131.5 0.056487 +131.799998 0.112973 +132.160001 0.188288 +133.141959 2.692525 +135.098092 4.933158 +136.100006 0.037658 +136.399994 0.018829 +137.171795 0.734325 +139.100006 0.018829 +141.199997 0.018829 +142.199997 0.018829 +142.600006 0.018829 +142.949997 0.075315 +143.399994 0.037658 +143.800003 0.018829 +144.150002 0.037658 +145.25 0.263604 +145.899994 0.056487 +146.125004 0.075315 +146.449997 0.150631 +147.175001 2.184146 +148.100006 0.037658 +148.349998 0.037658 +149.09423 1.9582 +149.800003 0.037658 +151 0.075315 +151.349998 0.037658 +152.899994 0.018829 +154.699997 0.018829 +156.699997 0.018829 +157 0.056487 +157.300003 0.018829 +157.899999 0.056487 +158.300003 0.056487 +159.333328 0.112973 +160.133331 0.112973 +161.154999 0.376577 +161.75 0.037658 +162.100006 0.056487 +162.5 0.018829 +163.074999 0.301262 +163.800003 0.018829 +164.800003 0.037658 +165.300003 0.018829 +168.199997 0.018829 +169.199997 0.018829 +169.800003 0.018829 +170.100006 0.018829 +170.600006 0.056487 +170.800003 0.018829 +171.100001 0.056487 +172.349998 0.037658 +173.100001 0.112973 +173.5 0.018829 +174.100006 0.037658 +174.399994 0.037658 +174.833328 0.112973 +175.100006 0.056487 +175.333333 0.112973 +176.5 0.018829 +177.100001 0.056487 +177.5 0.037658 +178.800003 0.018829 +179.100006 0.037658 +179.349998 0.037658 +184.899994 0.037658 +185.100006 0.018829 +185.699997 0.018829 +186 0.037658 +186.5 0.018829 +187.100006 0.037658 +187.300003 0.037658 +188.100006 0.018829 +188.833328 0.112973 +189.5 0.112973 +189.899994 0.018829 +190.699997 0.018829 +190.949997 0.037658 +191.300003 0.056487 +191.699997 0.018829 +193.399994 0.018829 +195.199997 0.018829 +199.5 0.018829 +200.899994 0.018829 +201.5 0.037658 +201.849998 0.037658 +202.300003 0.056487 +202.700002 0.056487 +203.1625 0.150631 +203.600006 0.018829 +204 0.018829 +205.100006 0.018829 +207.100006 0.037658 +207.399994 0.018829 +208.899994 0.037658 +211.100006 0.018829 +212.899994 0.037658 +213.100006 0.018829 +214.100006 0.018829 +214.399994 0.018829 +215.100001 0.056487 +215.5 0.037658 +215.949997 0.075315 +216.299998 0.056487 +216.600006 0.037658 +217.150002 0.037658 +217.449997 0.037658 +218.199997 0.018829 +218.699997 0.018829 +219.100006 0.018829 +220.199997 0.018829 +220.899994 0.018829 +222.899994 0.018829 +225.949997 0.037658 +226.600006 0.018829 +227.699997 0.018829 +229.100006 0.018829 +229.300003 0.037658 +229.600006 0.018829 +230 0.018829 +230.950001 0.075315 +231.399994 0.018829 +232.5 0.018829 +232.800003 0.037658 +233.100006 0.018829 +235.100006 0.018829 +239.349998 0.037658 +240.5 0.018829 +241.100006 0.018829 +241.399994 0.018829 +242.199997 0.018829 +243.100006 0.018829 +243.399994 0.056487 +243.849998 0.037658 +244.100006 0.018829 +245 0.037658 +245.199997 0.018829 +246.899994 0.018829 +247.399994 0.037658 +249.199997 0.018829 +250.600006 0.018829 +251.050003 0.037658 +251.699997 0.018829 +251.899994 0.018829 +253.050003 0.037658 +255 0.018829 +257.299988 0.037658 +257.700012 0.018829 +258.200012 0.018829 +259.399994 0.018829 +259.600006 0.018829 +261.299988 0.018829 +261.5 0.018829 +265.100006 0.018829 +265.399994 0.018829 +265.600006 0.018829 +267.700012 0.037658 +268.399994 0.037658 +268.799988 0.018829 +269 0.018829 +270.299988 0.018829 +271 0.056487 +272.100006 0.018829 +273.200012 0.018829 +274.299988 0.018829 +276.399994 0.018829 +282.399994 0.018829 +285.100006 0.018829 +285.399994 0.018829 +291.799988 0.018829 +293.299988 0.018829 +297.299988 0.018829 +300.100006 0.018829 +315.600006 0.018829 +316.399994 0.018829 +326.399994 0.018829 +326.700012 0.018829 +328 0.018829 +339.899994 0.018829 +340.399994 0.018829 +341.5 0.018829 +341.700012 0.018829 +342 0.018829 +342.200012 0.018829 +343.399994 0.018829 +355.299988 0.018829 +370.100006 0.018829 +370.299988 0.018829 + +# SampleName = Testosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = MUMGGOZAMZWBJJ-YDJBNQETSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 83.79386400002886 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.300000 +# NumPeaks = 239 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.799999 0.003949 +39.1 0.007898 +40.98 0.019745 +41.21875 0.021061 +41.85 0.002633 +42.099998 0.003949 +43.013462 0.136896 +44.900002 0.002633 +45.200001 0.002633 +50.400002 0.001316 +51.099998 0.009214 +51.400002 0.001316 +51.700001 0.001316 +52.700001 0.009214 +53.166667 0.023694 +55.060307 0.600237 +55.900002 0.001316 +57.043889 0.236936 +57.799999 0.001316 +58 0.001316 +58.450001 0.002633 +58.900002 0.003949 +59.099998 0.002633 +59.400002 0.001316 +62.450001 0.002633 +63.299999 0.001316 +63.799999 0.001316 +64 0.002633 +64.5 0.006582 +65.065 0.052652 +65.699997 0.006582 +67.098552 1.09122 +69.098564 1.466368 +70 0.002633 +71.057547 0.139529 +71.75 0.002633 +72.099998 0.001316 +72.300003 0.002633 +73.225002 0.01053 +74.099998 0.001316 +74.850002 0.002633 +75.099998 0.002633 +76 0.007898 +77.072289 0.437015 +79.024447 5.944452 +81.081248 7.384494 +83.050952 4.77162 +85.095455 0.173753 +86.300003 0.001316 +86.800003 0.001316 +87.400002 0.001316 +87.800003 0.001316 +88.300003 0.001316 +88.5 0.001316 +88.699997 0.001316 +91.034717 2.601027 +93.077923 5.461366 +95.075128 5.652231 +97.070447 100 +99 0.044755 +99.5 0.006582 +99.699997 0.003949 +100.549999 0.002633 +101.199997 0.001316 +101.5 0.001316 +101.699997 0.002633 +101.900002 0.001316 +102.400002 0.003949 +102.599998 0.005265 +103.129412 0.089509 +105.003554 4.518889 +107.067698 4.637357 +109.055411 92.42859 +111.032894 0.400158 +111.950001 0.002633 +112.6 0.006582 +113.199997 0.003949 +113.599998 0.007898 +113.900002 0.001316 +114.873334 0.039489 +117.083468 0.652889 +119.053713 3.190733 +121.068338 3.309201 +123.034409 8.767935 +124.340001 0.006582 +124.974194 0.040806 +126.199997 0.002633 +126.400002 0.002633 +126.900002 0.003949 +127.284616 0.017112 +129.044133 0.471239 +131.121148 1.742793 +133.132468 1.873108 +135.085888 1.082006 +137.101255 0.419903 +139.150002 0.023694 +139.399994 0.003949 +139.699997 0.003949 +140.050003 0.01053 +140.399994 0.018428 +141.154902 0.201395 +143.097644 1.00566 +145.06811 2.67474 +147.114955 2.306173 +149.097491 1.154403 +150.300003 0.009214 +151.079069 0.113203 +151.899994 0.009214 +152.800003 0.01053 +153.326664 0.019745 +155.075448 0.439647 +155.990667 0.098723 +157.135972 1.529551 +159.098919 2.436488 +161.103426 1.613795 +163.124262 0.846387 +164.300003 0.002633 +165.052944 0.044755 +166.199997 0.002633 +167.132257 0.040806 +169.092908 0.556799 +171.07816 1.374227 +173.139319 0.850336 +175.142322 1.405818 +177.165705 0.821377 +178 0.003949 +178.399994 0.002633 +179.199997 0.021061 +180.2 0.006582 +180.943479 0.030275 +182.247916 0.126366 +183.118436 0.656838 +184.254284 0.092142 +185.108112 0.843754 +187.139696 1.386073 +189.178067 0.708174 +191.188636 0.115835 +192.550003 0.002633 +193.02143 0.018428 +193.374996 0.01053 +193.800003 0.001316 +194 0.003949 +195.328571 0.027642 +195.977273 0.057918 +196.300003 0.022377 +197.163401 0.967487 +198.326316 0.05002 +199.159023 0.97012 +201.131669 0.922733 +202.212858 0.092142 +203.099999 0.150059 +203.899994 0.011847 +204.899994 0.028959 +205.264705 0.067132 +205.899994 0.001316 +206.199997 0.001316 +206.5 0.001316 +207 0.003949 +207.325001 0.005265 +208.050003 0.002633 +208.911106 0.023694 +209.899994 0.019745 +210.199997 0.015796 +211.100342 0.771357 +213.222615 1.338686 +214.121433 0.018428 +215.151369 0.384362 +217.132502 0.105305 +218.053999 0.131631 +219.139393 0.086876 +220 0.001316 +220.349998 0.002633 +220.600006 0.002633 +221 0.003949 +221.399994 0.002633 +221.600006 0.001316 +222 0.002633 +222.5 0.001316 +222.91428 0.018428 +223.199997 0.017112 +223.699997 0.005265 +224.111116 0.023694 +225.213761 0.286955 +226.300003 0.003949 +226.600006 0.007898 +227.181902 0.290904 +227.800003 0.006582 +228.282353 0.044755 +229.201026 0.25668 +229.899994 0.01053 +230.100006 0.014479 +230.316668 0.015796 +231.122827 0.1211 +231.962498 0.01053 +233.086667 0.078979 +235.325001 0.005265 +235.899994 0.001316 +236.199997 0.001316 +236.899994 0.002633 +237.399994 0.005265 +238.071433 0.036857 +239.899994 0.001316 +240.600001 0.003949 +241.042858 0.009214 +241.600006 0.005265 +242.600006 0.006582 +243.296555 0.076346 +245.227359 0.139529 +246.122035 0.155324 +247.100006 0.003949 +247.399994 0.002633 +249.5 0.001316 +251.325001 0.01053 +253.256421 1.824404 +254.5 0.002633 +254.924995 0.005265 +255.199997 0.002633 +256.92941 0.044755 +258.299988 0.007898 +259.176 0.032908 +260.150009 0.005265 +261.18276 0.076346 +269 0.001316 +269.399994 0.003949 +270.299988 0.002633 +271.254734 0.889825 +272.299988 0.001316 +273.099998 0.021061 +274.19375 0.063183 +279.100006 0.002633 +279.399994 0.001316 +286.299988 0.001316 +286.849991 0.002633 +287.200002 0.003949 +287.899994 0.002633 +289.30992 1.486113 +290.100006 0.001316 +290.299988 0.001316 +290.799988 0.001316 + +# SampleName = alpha-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1 +# InChIKey = VOXZDWNPVJITMN-AWDGRILASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.200000 +# NumPeaks = 150 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +57.099998 0.000571 +66.799999 0.002285 +67.25 0.001142 +68.75 0.001142 +69.049999 0.001142 +69.300003 0.001714 +69.599998 0.000571 +80.400002 0.000571 +81.099998 0.003427 +83.350002 0.001142 +90.699997 0.000571 +91.199997 0.000571 +92.800003 0.001142 +93.300003 0.000571 +93.599998 0.000571 +94.099998 0.001142 +94.300003 0.00457 +95.068469 0.063408 +95.950001 0.002285 +96.400002 0.000571 +96.75 0.001142 +97.199997 0.001714 +97.400002 0.000571 +104.75 0.002285 +105.400002 0.000571 +106.099998 0.000571 +106.400002 0.001142 +106.866668 0.010282 +107.199997 0.006284 +107.5 0.001714 +107.866669 0.003427 +109.094231 0.118818 +110.049999 0.001142 +111 0.007426 +111.199997 0.005712 +114.699997 0.000571 +117.300003 0.000571 +118.900002 0.001142 +119.099998 0.000571 +120.835294 0.009711 +122.099998 0.000571 +123.070831 0.01371 +124.699997 0.000571 +126 0.000571 +126.5 0.000571 +127.800003 0.000571 +128.800003 0.000571 +129.100006 0.001142 +129.349998 0.003427 +129.899994 0.001142 +130.150002 0.001142 +131.264287 0.007997 +133.048796 1.446949 +134.183332 0.003427 +135.139641 0.063408 +139.050003 0.001142 +140.25 0.001142 +140.699997 0.001142 +141 0.003999 +142.800003 0.000571 +143.233332 0.003427 +143.699997 0.002856 +143.966662 0.006855 +144.998565 0.238778 +145.800003 0.001142 +146 0.000571 +147.06937 0.126815 +148.199997 0.000571 +148.699997 0.001142 +148.899994 0.000571 +149.133336 0.003427 +149.5 0.001142 +155.5 0.000571 +155.699997 0.000571 +156.300003 0.002285 +159.05872 6.910852 +161.103076 0.037131 +164.699997 0.000571 +168.600006 0.000571 +169 0.001142 +169.199997 0.002285 +170.800003 0.001142 +171 0.002856 +171.325001 0.002285 +171.839996 0.002856 +173.055667 0.342744 +174.800003 0.001142 +175.100006 0.001142 +179.300003 0.000571 +180.600006 0.000571 +181.300003 0.001142 +182.800003 0.000571 +183.050003 0.002285 +184.100006 0.000571 +185.07931 0.033132 +186.100006 0.000571 +186.899994 0.001714 +187.224998 0.00457 +194.600006 0.000571 +194.800003 0.001142 +195.128573 0.003999 +195.699997 0.000571 +196.900002 0.002285 +197.399994 0.001142 +197.600006 0.000571 +198.100006 0.001142 +199.144151 0.151378 +200.349998 0.001142 +200.600006 0.001714 +201 0.001142 +201.399994 0.000571 +204.399994 0.000571 +207.800003 0.000571 +208.899994 0.000571 +211.300003 0.002285 +211.600006 0.001714 +211.800003 0.003427 +212 0.001142 +212.199997 0.000571 +213.171053 0.043414 +219.150002 0.002285 +220.899994 0.000571 +221.800003 0.000571 +222.100006 0.000571 +223.20435 0.026277 +224.5 0.000571 +225 0.000571 +225.300003 0.000571 +226.050003 0.002285 +226.5 0.001714 +227 0.00914 +234.699997 0.000571 +235.899994 0.000571 +237.062504 0.00457 +238.100006 0.001714 +238.899994 0.000571 +240.600006 0.000571 +246.899994 0.001142 +248.600006 0.000571 +249.399994 0.000571 +250.100006 0.000571 +250.5 0.001142 +250.899994 0.001714 +251.399994 0.002285 +251.899994 0.002285 +252.100006 0.003999 +252.5 0.005141 +255.232011 100 +256.600006 0.006855 +273.399994 0.001142 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.300000 +# NumPeaks = 196 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.799999 0.006869 +39.299999 0.013738 +39.700001 0.006869 +40.1 0.020607 +41.109434 0.728122 +43.050981 1.050969 +45.200001 0.006869 +47.599998 0.006869 +50.5 0.006869 +51.200001 0.020607 +51.400002 0.020607 +52.758333 0.082429 +53.01 0.137382 +54 0.07556 +55.072131 7.542245 +56.5 0.061822 +57.096428 0.384668 +58.700001 0.006869 +59 0.020607 +60 0.006869 +61.900002 0.013738 +62.900002 0.013738 +63.299999 0.006869 +63.85 0.013738 +64.099998 0.013738 +64.5 0.054953 +65.116439 0.501443 +67.083414 18.388515 +69.092835 6.518753 +70.450001 0.013738 +71.25 0.082429 +72.599998 0.006869 +72.850002 0.013738 +73.099998 0.020607 +74.699997 0.006869 +75.099998 0.006869 +77.056897 3.585657 +79.012934 20.181344 +81.085045 43.817832 +82.221053 0.261025 +83.067668 3.887897 +84 0.020607 +84.599998 0.006869 +85.099998 0.006869 +87.199997 0.006869 +87.5 0.006869 +87.699997 0.006869 +88.099998 0.041214 +88.300003 0.006869 +88.549999 0.027476 +91.040444 30.333837 +93.099132 28.465449 +95.042988 13.51834 +96.400002 0.013738 +96.93158 0.130512 +97.400002 0.061822 +98 0.006869 +100.5 0.006869 +101.300003 0.013738 +101.5 0.006869 +102.139998 0.068691 +103.135385 1.78596 +105.005597 35.100975 +107.048285 10.811925 +109.091553 5.529606 +109.900002 0.006869 +110.300003 0.013738 +110.5 0.006869 +110.699997 0.006869 +111 0.013738 +111.450001 0.013738 +113.099998 0.020607 +113.624998 0.027476 +115.03737 3.970326 +117.092845 11.904108 +119.067328 11.079819 +121.073273 6.065394 +122.942858 0.384668 +124.5 0.006869 +125.099998 0.013738 +125.599998 0.027476 +129.078945 30.732243 +130.109511 5.19989 +131.120534 14.919632 +133.092857 6.347026 +135.128 1.717269 +135.800003 0.006869 +136.050003 0.013738 +136.899994 0.013738 +137.150002 0.013738 +137.800003 0.006869 +138.399994 0.020607 +139.27143 0.096167 +141.113037 20.758346 +142.097529 23.354856 +143.083591 37.381508 +145.073272 24.055502 +147.118616 8.339058 +147.962498 0.054953 +149.162162 0.508312 +150.199997 0.013738 +153.117273 4.53359 +155.065451 38.054678 +157.125894 42.814947 +159.12264 14.260201 +160 0.171727 +161.132143 0.769336 +162.271428 0.048084 +162.800003 0.006869 +163.5 0.020607 +163.899994 0.020607 +164.100006 0.027476 +165.173405 1.291386 +167.101509 13.655722 +169.089279 37.931034 +171.099096 18.244264 +173.227325 3.544443 +173.833333 0.041214 +174.5 0.020607 +174.800003 0.034345 +175.199997 0.020607 +175.399994 0.027476 +176.300003 0.006869 +176.600006 0.006869 +177 0.027476 +177.300003 0.006869 +177.550003 0.013738 +178.212502 0.21981 +178.97143 0.384668 +180.199999 1.071576 +181.152548 11.320236 +182.179298 31.72139 +183.147859 31.288639 +185.121636 10.413518 +187.187642 2.390438 +188.25 0.013738 +189.100006 0.013738 +190.100006 0.013738 +190.5 0.006869 +190.799998 0.041214 +191.100006 0.034345 +191.366664 0.041214 +191.699997 0.027476 +191.899994 0.07556 +192.155557 0.185465 +192.899994 0.116774 +195.159099 7.322434 +197.19199 100 +199.162185 3.26968 +201.699997 0.006869 +201.899994 0.013738 +202.699997 0.006869 +203.100006 0.013738 +204 0.020607 +204.199997 0.013738 +204.699997 0.013738 +204.899994 0.027476 +205.133336 0.041214 +205.800003 0.013738 +206 0.013738 +207.388886 0.247287 +208.100006 0.15112 +209.175687 6.498145 +211.17528 17.172689 +212.19422 1.18835 +213 0.013738 +213.199997 0.006869 +213.5 0.013738 +217 0.006869 +218.600006 0.013738 +218.96667 0.041214 +219.300003 0.020607 +219.600006 0.006869 +220.075005 0.027476 +220.800003 0.054953 +221.399994 0.07556 +222.164289 0.192334 +223.238342 9.781563 +224.215281 3.056739 +225.208489 5.502129 +234.100006 0.006869 +234.699997 0.006869 +235.100006 0.054953 +236.093938 0.226679 +236.5 0.082429 +237.263461 1.428768 +238.256267 7.72771 +239.100006 0.006869 +239.300003 0.006869 +249.199997 0.013738 +249.600006 0.013738 +250.399994 0.006869 +251.14681 0.322847 +252.100006 0.054953 +253.301128 21.939827 +254.899994 0.006869 + +# SampleName = Androstenedione +# InChI = InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1 +# InChIKey = AEMFNILZOJDQLW-WFZCBACDSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 99.44392800002788 +# MSLevel = MS2 +# IonizedPrecursorMass = 287.300000 +# NumPeaks = 293 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +31.200001 0.005967 +38.400002 0.005967 +38.599998 0.005967 +38.799999 0.041771 +39.214286 0.083542 +39.700001 0.017902 +41.124379 2.643514 +41.700001 0.041771 +43.072776 4.427736 +44.549999 0.011935 +45.200001 0.041771 +50 0.005967 +50.25 0.011935 +50.799999 0.041771 +51 0.023869 +51.25 0.047738 +51.900002 0.011935 +53.101923 1.241198 +55.07708 7.88877 +56.049999 0.059673 +57.101754 0.680272 +57.900002 0.005967 +58.900002 0.005967 +59.450001 0.011935 +62.200001 0.005967 +62.5 0.005967 +62.700001 0.005967 +62.900002 0.023869 +65.065169 1.593269 +67.090499 10.174245 +69.099434 12.650674 +70.112498 0.047738 +70.5 0.017902 +71.23125 0.190954 +71.900002 0.005967 +73.599998 0.005967 +74.25 0.011935 +74.800003 0.005967 +75.149998 0.035804 +77.083168 10.84855 +79.043963 53.669889 +81.110482 37.916219 +83.086065 7.536699 +84.624998 0.023869 +84.962501 0.047738 +85.199997 0.035804 +85.400002 0.029836 +86.5 0.005967 +88.199999 0.017902 +91.072046 18.785058 +93.123049 8.336317 +95.103031 7.089151 +97.103449 100 +98.5 0.029836 +98.800003 0.029836 +99.124998 0.047738 +99.5 0.005967 +100.300003 0.005967 +100.599998 0.005967 +100.800003 0.005967 +101.5 0.005967 +101.75 0.023869 +102.216665 0.035804 +103.095605 1.086048 +105.057645 10.53825 +107.072892 3.610216 +109.082432 62.429884 +110.973913 0.137248 +111.699997 0.017902 +113.599998 0.029836 +113.900002 0.017902 +115.158847 1.551498 +117.06724 2.07662 +119.068627 2.73899 +120.291669 0.071608 +121.091573 1.062179 +123.057373 4.81561 +124.65 0.023869 +125 0.005967 +125.199997 0.005967 +125.400002 0.005967 +125.800003 0.005967 +128.098231 2.022914 +129.098773 2.918009 +130.223388 0.739945 +131.148649 1.766321 +132.474998 0.071608 +133.172321 0.668338 +133.949997 0.011935 +135.085 0.238692 +135.650002 0.011935 +136 0.011935 +136.300003 0.005967 +137.199997 0.035804 +137.550003 0.011935 +138.600006 0.005967 +138.800003 0.011935 +139.300003 0.017902 +139.699997 0.041771 +140.5 0.06564 +141.116837 1.169591 +142.055172 0.692207 +143.083809 1.253133 +145.103011 0.990572 +145.949997 0.047738 +147.135714 0.167084 +147.899994 0.029836 +148.359998 0.059673 +149.150002 0.095477 +149.899994 0.005967 +150.100006 0.011935 +150.300003 0.017902 +150.800003 0.023869 +151.033335 0.035804 +151.699997 0.053706 +152.132257 0.369973 +153.108849 0.674305 +154.265518 0.346103 +155.1 1.181525 +157.213444 0.710109 +158.093335 0.179019 +159.111224 0.584795 +160.100006 0.035804 +160.399994 0.017902 +161.150005 0.047738 +161.899994 0.005967 +162.100006 0.005967 +162.600006 0.017902 +162.966667 0.035804 +163.5 0.017902 +164.25 0.023869 +165.049999 0.644468 +166.082144 0.334169 +167.1 0.429646 +169.163096 0.501253 +170.184998 0.119346 +170.399994 0.083542 +171.120453 0.525122 +171.800003 0.017902 +172.133334 0.071608 +172.839999 0.059673 +173.183332 0.071608 +174.050003 0.023869 +174.5 0.005967 +174.699997 0.023869 +175.125 0.047738 +175.949997 0.023869 +176.199997 0.005967 +176.5 0.011935 +176.899994 0.005967 +178.135717 0.083542 +179.113638 0.262561 +179.874996 0.071608 +180.319444 0.214823 +181.111765 0.405776 +182.124996 0.047738 +183.147369 0.226757 +184.139999 0.029836 +184.399994 0.017902 +185.141176 0.202888 +185.5 0.029836 +185.8375 0.047738 +186.225002 0.047738 +187.300003 0.059673 +188.3 0.059673 +189.149999 0.071608 +190.199997 0.005967 +190.650002 0.011935 +191.600006 0.005967 +191.800003 0.005967 +192.160004 0.029836 +193.189998 0.059673 +193.5 0.017902 +193.874996 0.023869 +194.333333 0.035804 +195.313636 0.131281 +196.320001 0.059673 +196.600006 0.011935 +197.17 0.059673 +197.449997 0.035804 +197.899999 0.035804 +198.399994 0.017902 +198.959998 0.119346 +200.199997 0.023869 +200.424995 0.023869 +201.178952 0.113379 +202.104444 0.805585 +203.300003 0.029836 +203.5 0.011935 +203.899994 0.005967 +204.600006 0.011935 +205.100006 0.023869 +205.449997 0.011935 +205.899994 0.011935 +206.199997 0.005967 +206.399994 0.005967 +206.699997 0.011935 +207.100006 0.023869 +207.399994 0.011935 +207.899994 0.005967 +208.300003 0.005967 +209.349998 0.035804 +209.849998 0.011935 +210.100006 0.005967 +210.300003 0.011935 +210.600006 0.005967 +211.25 0.119346 +212 0.005967 +212.449997 0.023869 +214.156003 0.59673 +215.157145 0.250627 +215.899994 0.017902 +216.300003 0.011935 +216.550003 0.011935 +217.300003 0.005967 +217.5 0.005967 +218.800003 0.005967 +219.600006 0.011935 +220.199997 0.005967 +220.899994 0.017902 +221.274998 0.047738 +222.800003 0.005967 +223.100006 0.005967 +223.300003 0.011935 +224.199997 0.005967 +224.449997 0.011935 +225.079999 0.059673 +225.916662 0.035804 +226.287502 0.047738 +226.974998 0.023869 +227.199997 0.029836 +227.600006 0.005967 +228 0.023869 +228.333328 0.035804 +229.225002 0.047738 +230.100006 0.023869 +230.399994 0.011935 +230.600006 0.005967 +230.962498 0.047738 +231.600006 0.005967 +235.100006 0.005967 +235.699997 0.005967 +236.100006 0.011935 +238.5 0.011935 +239.049997 0.119346 +240 0.011935 +240.899994 0.005967 +241.199997 0.023869 +241.650002 0.011935 +242.100006 0.017902 +242.300003 0.005967 +242.699997 0.005967 +242.899994 0.011935 +243.299998 0.017902 +243.800003 0.011935 +244 0.005967 +244.399994 0.023869 +244.600006 0.017902 +250.199997 0.011935 +251.5 0.005967 +251.800003 0.011935 +252.199997 0.005967 +252.399994 0.005967 +252.800003 0.005967 +253 0.005967 +253.25 0.011935 +253.5 0.005967 +253.899994 0.005967 +254.199997 0.005967 +254.399994 0.005967 +254.800003 0.011935 +255.050003 0.011935 +255.399994 0.005967 +256 0.005967 +257 0.011935 +257.399994 0.005967 +257.600006 0.005967 +258.125008 0.047738 +258.5 0.005967 +259.200012 0.017902 +261.399994 0.005967 +266.399994 0.011935 +267.299988 0.005967 +268.25 0.011935 +269 0.017902 +269.899994 0.005967 +270.200012 0.005967 +271.200012 0.011935 +271.399994 0.005967 +272.100006 0.017902 +286 0.005967 +286.799988 0.005967 +287 0.011935 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 214 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +66.800003 0.003601 +69.300003 0.0018 +71.099998 0.0018 +78.800003 0.0018 +79.099998 0.007201 +79.400002 0.0018 +80.866667 0.010802 +81.350002 0.018004 +83.099998 0.010802 +83.400002 0.003601 +84.400002 0.0018 +85.0375 0.028806 +89.5 0.023405 +90.800001 0.005401 +92.699997 0.0018 +92.960001 0.009002 +93.350002 0.003601 +94 0.0018 +94.599998 0.0018 +95.099998 0.016203 +96.300003 0.0018 +97.099998 0.009002 +97.300003 0.005401 +98.599998 0.0018 +99.099998 0.012603 +103 0.0018 +104.400002 0.003601 +104.699997 0.012603 +105.160001 0.027006 +105.900002 0.0018 +106.976787 0.100821 +109.057142 0.025205 +110.199997 0.0018 +110.5 0.003601 +111 0.007201 +111.300003 0.0018 +112.400002 0.0018 +113.300003 0.003601 +116.400002 0.0018 +116.699997 0.0018 +116.900002 0.0018 +117.199997 0.003601 +118 0.0018 +118.599998 0.005401 +119.019047 0.037808 +119.400002 0.0018 +120.099998 0.003601 +120.300003 0.0018 +120.579999 0.018004 +121.141176 0.061213 +121.674997 0.007201 +122.713334 0.027006 +123.16923 0.023405 +123.800003 0.0018 +124.300003 0.0018 +124.850002 0.014403 +125.300003 0.009002 +125.800003 0.0018 +129.199997 0.0018 +129.399994 0.0018 +129.600006 0.0018 +130 0.0018 +130.600006 0.003601 +130.899994 0.010802 +131.266668 0.021604 +132.300003 0.005401 +133.113044 0.082817 +133.699997 0.005401 +134 0.0018 +135.127779 0.259254 +135.800003 0.0018 +137.13 0.036007 +137.899994 0.0018 +139 0.005401 +142.300003 0.0018 +142.600006 0.0018 +142.899994 0.0018 +143.199997 0.003601 +143.550003 0.003601 +143.949997 0.007201 +145.137804 0.295261 +146.171428 0.025205 +147.181093 0.856978 +148 0.0018 +149.243332 0.108022 +150.399994 0.0018 +151.254545 0.059412 +153.600006 0.0018 +153.899994 0.0018 +154.199997 0.0018 +156.699997 0.003601 +157 0.003601 +157.399994 0.003601 +157.700005 0.007201 +158.199997 0.005401 +159.10077 0.468097 +160 0.007201 +161.158871 1.755365 +162.03333 0.010802 +163.12037 0.19444 +165.000003 0.010802 +165.362497 0.014403 +167.100006 0.0018 +170 0.0018 +171.022224 0.016203 +171.316668 0.010802 +172.100006 0.005401 +173.147961 0.176437 +173.949997 0.003601 +175.149607 0.457295 +175.899994 0.0018 +176.100006 0.0018 +177.06111 0.064813 +177.439996 0.036007 +179 0.0018 +179.300003 0.0018 +179.5 0.003601 +180.800003 0.0018 +181.300003 0.003601 +182.050003 0.003601 +182.5 0.0018 +183.100006 0.0018 +183.300003 0.0018 +184.100006 0.003601 +185.167504 0.14403 +186 0.005401 +187.189474 0.171036 +187.899994 0.0018 +188.100006 0.0018 +188.699997 0.009002 +189.113335 0.054011 +189.399994 0.023405 +189.899994 0.0018 +190.300003 0.0018 +190.800003 0.025205 +191.220588 0.122425 +195.300003 0.003601 +196.899994 0.003601 +198.275002 0.007201 +199.194797 0.62293 +200.100006 0.003601 +200.5 0.005401 +201.178001 0.180037 +201.899994 0.0018 +202.199997 0.0018 +203.144576 0.149431 +204.899994 0.003601 +205.199997 0.005401 +205.399994 0.009002 +207.399994 0.0018 +208.899994 0.0018 +209.199997 0.0018 +211.300003 0.0018 +212.150002 0.007201 +213.124052 0.284459 +214.199997 0.003601 +215.2335 0.360075 +216 0.0018 +216.300003 0.0018 +217 0.030606 +217.285713 0.075616 +223.399994 0.003601 +223.899994 0.0018 +225.100006 0.0018 +225.300003 0.0018 +225.800003 0.003601 +226.100006 0.0018 +226.300003 0.003601 +227.240351 0.205243 +228.199997 0.0018 +228.899994 0.007201 +229.399994 0.012603 +229.699997 0.003601 +231 0.007201 +231.300003 0.003601 +237.699997 0.0018 +238.300003 0.0018 +239.399994 0.0018 +239.899994 0.003601 +240.100006 0.0018 +240.300003 0.003601 +240.533335 0.010802 +240.924995 0.007201 +241.299999 0.014403 +241.800003 0.0018 +242.899994 0.0018 +243.300003 0.0018 +244.300003 0.0018 +245 0.016203 +245.800003 0.0018 +250.899994 0.0018 +251.650002 0.003601 +252 0.0018 +252.5 0.003601 +252.800003 0.005401 +253.150002 0.003601 +253.399994 0.003601 +253.600006 0.010802 +255.312282 17.415022 +258.424995 0.007201 +258.700012 0.003601 +265.299988 0.0018 +266.399994 0.0018 +267.600006 0.0018 +269.100006 0.003601 +269.399994 0.005401 +269.600006 0.0018 +269.799988 0.005401 +270 0.005401 +270.200012 0.0018 +273.322515 100 +274.799994 0.009002 +275.100006 0.0018 +275.399994 0.0018 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.300000 +# NumPeaks = 221 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39 0.036232 +39.299999 0.018116 +39.975 0.072464 +40.225 0.072464 +41.1 0.67029 +43.048921 5.036232 +43.799999 0.018116 +44.549999 0.036232 +45 0.072464 +45.299999 0.072464 +50.400002 0.018116 +50.900002 0.072464 +51.124999 0.072464 +51.799999 0.018116 +52 0.018116 +52.299999 0.018116 +52.75 0.181159 +53.153333 0.543478 +53.5 0.108696 +55.055983 12.717391 +55.900002 0.036232 +57.186765 1.231884 +57.599998 0.018116 +57.950001 0.036232 +58.5 0.018116 +58.700001 0.108696 +58.900002 0.126812 +59.299999 0.036232 +62.400002 0.036232 +62.799999 0.018116 +63 0.018116 +63.200001 0.018116 +63.5 0.018116 +64.5 0.036232 +65.137931 1.050725 +67.085441 33.097826 +69.118927 12.826087 +71.028028 5.235507 +72 0.018116 +72.75 0.036232 +73 0.018116 +73.300003 0.036232 +73.699997 0.018116 +74.900002 0.018116 +75.400002 0.018116 +75.699997 0.036232 +77.056557 4.42029 +79.03637 48.913043 +81.084892 100 +83.08393 16.684783 +84.199997 0.072464 +85.004546 1.195652 +86 0.072464 +87.199997 0.018116 +87.900002 0.036232 +88.199997 0.036232 +88.699997 0.054348 +89.699997 0.253623 +91.041471 52.463768 +93.089228 69.963768 +95.046323 56.15942 +97.087608 62.862319 +98.599998 0.036232 +98.940001 0.181159 +99.266668 0.108696 +100.400002 0.018116 +100.900002 0.018116 +101.199997 0.036232 +101.549999 0.036232 +102.25 0.144928 +102.994737 1.376812 +105.02555 80.688406 +107.037451 37.101449 +109.083492 22.826087 +110.183334 0.217391 +111.071134 1.757246 +112.400002 0.018116 +112.900002 0.054348 +113.199997 0.054348 +114.099998 0.126812 +115.066233 2.789855 +117.050471 19.23913 +119.041426 50.072464 +119.900002 0.271739 +121.1075 20.289855 +123.030682 6.376812 +123.850002 0.036232 +124.25 0.072464 +124.976 0.452899 +125.400002 0.09058 +125.900002 0.054348 +126.300003 0.09058 +129.060408 34.637681 +131.107073 46.612319 +133.105931 44.601449 +135.10587 17.282609 +136 0.09058 +137.073584 2.880435 +137.800003 0.036232 +138.100006 0.018116 +138.300003 0.018116 +138.800003 0.036232 +139.199997 0.09058 +139.528573 0.126812 +139.800003 0.108696 +140.075005 0.362319 +141.093453 12.173913 +143.076192 42.916667 +145.09494 63.007246 +147.137961 41.231884 +147.899994 0.181159 +149.068091 6.358696 +151.157813 1.15942 +152 0.108696 +155.084217 31.449275 +157.116207 65.054348 +159.12432 55.271739 +160.275292 1.539855 +161.10906 21.195652 +161.899994 0.09058 +162.435293 0.307971 +163.125 2.971014 +164.300003 0.036232 +165 0.307971 +165.96818 0.398551 +166.199997 0.235507 +167.133335 3.369565 +169.111914 32.844203 +171.091502 55 +173.178998 18.804348 +175.157512 11.213768 +176.958333 0.434783 +177.29286 0.507246 +178.199997 0.018116 +178.399994 0.054348 +179.222221 0.326087 +181.10767 6.141304 +182.202105 13.768116 +183.144283 27.40942 +185.144352 34.963768 +186.194643 2.028986 +187.164705 9.23913 +189.221083 6.014493 +190.100006 0.018116 +190.7 0.09058 +191.163638 0.199275 +192 0.018116 +192.199997 0.018116 +192.699997 0.018116 +192.899994 0.018116 +193.300003 0.126812 +194.399994 0.253623 +195.227326 3.115942 +197.185597 48.804348 +198.238667 13.586957 +199.160534 12.210145 +201.151002 3.623188 +202.010527 0.344203 +203.187976 2.862319 +204.550003 0.036232 +205.166667 0.108696 +205.699997 0.018116 +206.899999 0.054348 +207.25 0.036232 +207.550003 0.036232 +208.199997 0.163043 +209.163196 5.217391 +211.163464 26.775362 +213.209554 68.26087 +214.56471 0.615942 +215.204045 6.268116 +215.899994 0.09058 +216.287502 0.144928 +216.825001 0.072464 +217.237499 0.144928 +219.800003 0.018116 +220 0.018116 +220.199997 0.036232 +220.550003 0.036232 +220.800003 0.054348 +221.100006 0.018116 +221.399994 0.09058 +221.924999 0.144928 +223.165237 7.608696 +224.249761 3.786232 +225.207528 7.699275 +227.264908 8.931159 +228.508696 0.416667 +229.246357 2.735507 +230.025002 0.072464 +230.600006 0.036232 +231.800003 0.018116 +234.899994 0.018116 +235.300003 0.018116 +235.699997 0.018116 +235.899994 0.072464 +236.399994 0.108696 +237.199997 0.289855 +238.281967 8.84058 +239.030002 0.181159 +240.233332 0.108696 +241.251899 7.155797 +243.232 1.811594 +249.199997 0.036232 +249.399994 0.018116 +251.017392 0.416667 +251.423076 0.471014 +252.346149 0.235507 +253.306834 36.050725 +254.100006 0.108696 +254.349998 0.072464 +255.394872 0.706522 +256.279893 10.09058 +268.899994 0.018116 +269.269995 0.181159 +269.650009 0.036232 +269.899994 0.036232 +270.449997 0.326087 +271.302508 23.115942 +272.399994 0.018116 +273.600006 0.018116 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.300000 +# NumPeaks = 234 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.599998 0.025934 +38.799999 0.025934 +39.200001 0.077801 +39.599998 0.051867 +39.799999 0.051867 +40.099998 0.051867 +41.083168 2.619295 +43.07022 7.053942 +44.200001 0.025934 +44.700001 0.077801 +45.400002 0.051867 +49.599998 0.025934 +50.75 0.051867 +51.216667 0.155602 +52 0.025934 +52.299999 0.051867 +53.200001 0.337137 +53.700001 0.129668 +53.950001 0.363071 +55.084677 25.726141 +55.933334 0.155602 +56.299999 0.077801 +57.322222 0.466805 +58.049999 0.051867 +58.5 0.051867 +58.900002 0.025934 +59.099998 0.103734 +59.5 0.103734 +63.400002 0.051867 +64.375002 0.103734 +65.134147 2.126556 +67.101239 46.032158 +69.11121 8.791494 +70.099998 0.051867 +71.047127 4.512448 +72.199997 0.025934 +72.5 0.077801 +74.199997 0.025934 +74.400002 0.025934 +74.800003 0.103734 +75.360002 0.129668 +76.099998 0.233402 +77.072615 16.856846 +79.041814 70.33195 +81.109126 95.487552 +83.077236 9.569502 +83.900002 0.025934 +84.199999 0.077801 +85.119999 0.259336 +86.199997 0.025934 +86.400002 0.025934 +88 0.051867 +88.400002 0.051867 +91.041997 94.787344 +93.076135 66.286307 +95.062105 36.955394 +97.1 35.477178 +97.950001 0.207469 +98.300003 0.077801 +98.699997 0.025934 +99.099998 0.077801 +99.450001 0.051867 +100.900002 0.051867 +101.300003 0.025934 +101.699997 0.077801 +102.033333 0.155602 +102.992857 3.993776 +105.023237 100 +107.020516 23.13278 +109.094611 8.661826 +110 0.025934 +110.800003 0.181535 +111.044444 0.466805 +112.5 0.025934 +112.699997 0.103734 +113 0.051867 +113.300003 0.025934 +113.950001 0.311203 +115.069067 9.725104 +117.071691 28.215768 +119.055866 36.255187 +120.230769 0.337137 +121.151938 6.690871 +122.099998 0.077801 +122.300003 0.129668 +123.086047 2.23029 +124.699997 0.025934 +125.074999 0.103734 +126.47 0.259336 +128.085149 31.431535 +129.083221 46.058091 +131.132036 39.989627 +133.128592 18.775934 +134.199997 0.207469 +135.074586 4.693983 +135.899994 0.051867 +136.600006 0.077801 +136.912495 0.207469 +137.233332 0.466805 +138.100006 0.025934 +138.300003 0.051867 +138.899994 0.103734 +139.487501 0.207469 +141.114914 21.213693 +142.08409 23.962656 +143.105878 34.4139 +145.051644 31.53527 +147.144613 12.033195 +147.899994 0.103734 +148.160001 0.259336 +149.073334 0.778008 +150.899994 0.207469 +151.200001 0.207469 +152.154763 1.089212 +153.084032 6.172199 +155.100546 28.552905 +157.145413 28.267635 +158.120689 3.008299 +159.095594 15.30083 +160.100006 0.492739 +161.110667 3.890041 +162.25 0.103734 +163.115388 0.337137 +163.600006 0.051867 +164.300003 0.025934 +165.066666 2.178423 +166.0775 2.074689 +167.120099 10.580913 +169.091872 29.356846 +171.072936 22.614108 +172.214492 1.789419 +173.179546 5.705394 +174.202379 1.089212 +175.092312 0.674274 +176.100006 0.051867 +176.699997 0.025934 +177.100006 0.077801 +177.300003 0.051867 +177.5 0.025934 +178 0.181535 +179.36842 0.492739 +181.072506 9.621369 +182.180344 10.554979 +183.129426 11.28112 +184.150002 2.074689 +185.168949 11.358921 +186.237503 0.414938 +187.234374 3.319502 +188.283334 0.622407 +189.138891 0.93361 +190.800003 0.025934 +191.199997 0.025934 +192 0.025934 +192.199997 0.025934 +193.1 0.337137 +193.399994 0.129668 +194.235897 1.011411 +195.243284 3.475104 +196.330508 3.060166 +197.190316 15.534232 +198.230823 7.235477 +199.198856 4.538382 +200.131253 0.414938 +201.056758 0.959544 +202.100006 0.077801 +202.5 0.025934 +203.139999 0.259336 +203.600006 0.025934 +205.899994 0.025934 +206.100006 0.025934 +206.800003 0.077801 +207.100003 0.129668 +207.5 0.103734 +207.899994 0.155602 +208.150002 0.259336 +209.19649 2.956432 +211.206249 6.639004 +213.224457 9.543568 +215.122221 2.334025 +215.899994 0.025934 +219 0.025934 +219.300003 0.051867 +219.600006 0.025934 +220.100006 0.025934 +220.399994 0.025934 +220.75 0.051867 +221.050003 0.103734 +221.5 0.051867 +222.199997 0.103734 +222.399994 0.103734 +223.235779 5.653527 +224 0.28527 +224.399994 0.181535 +225.250001 0.829876 +226.399994 0.155602 +226.699997 0.129668 +227.205405 2.878631 +228.199997 0.129668 +228.5 0.103734 +228.699997 0.077801 +229 0.103734 +229.199997 0.051867 +230.199997 0.025934 +231.399994 0.025934 +234.899994 0.025934 +235.800003 0.077801 +236.050003 0.051867 +236.399994 0.025934 +237.308336 0.311203 +238.347056 0.881743 +238.974998 0.103734 +239.428569 0.181535 +240.5 0.051867 +241.235832 3.112033 +242.100006 0.155602 +243.325001 0.207469 +250 0.025934 +250.600006 0.051867 +251.233332 0.155602 +252.100006 0.025934 +252.399994 0.025934 +253.320833 2.489627 +254.100006 0.025934 +254.399994 0.051867 +254.800003 0.077801 +255.377777 0.466805 +256.086369 0.570539 +256.799988 0.077801 +268.799988 0.051867 +269.299988 0.051867 +269.5 0.025934 +269.700012 0.025934 +270.5 0.025934 +271.386666 0.778008 + +# SampleName = Stigmastanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = LGJMUZUPVCAVPU-BYKIICAPSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 289 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.900002 0.037807 +41.269231 0.982987 +41.599998 0.037807 +43.080434 1.73913 +43.712501 0.302457 +45.079467 44.007561 +51.200001 0.037807 +52.799999 0.037807 +53 0.037807 +53.200001 0.037807 +53.936364 0.415879 +55.075524 10.812854 +57.132429 52.930057 +58 0.151229 +59.299999 0.491493 +61.799999 0.037807 +62.900002 0.037807 +63.5 0.037807 +64.699997 0.075614 +65.199997 0.075614 +65.5 0.075614 +67.116954 13.1569 +69.076862 33.005671 +71.141631 17.618147 +72.199997 0.037807 +72.599998 0.075614 +73.099998 0.075614 +73.400002 0.037807 +76.599998 0.113422 +77.042856 1.058601 +77.699997 0.037807 +78 0.113422 +79.081443 3.667297 +79.836366 0.831758 +81.115267 73.799622 +83.075605 35.954631 +84.5 0.604915 +85.098165 8.241966 +86.350002 0.075614 +87 0.075614 +88.599998 0.037807 +89.025 0.302457 +89.5 0.113422 +89.75 0.075614 +90.099998 0.037807 +90.300003 0.037807 +90.928573 1.587902 +91.762501 0.302457 +92.074999 0.453686 +93.064215 15.425331 +95.067335 100 +97.1128 18.903592 +98.025 0.151229 +99.014719 8.733459 +99.900002 0.151229 +100.199997 0.226843 +101.154687 7.258979 +102.800003 0.037807 +103.649998 0.075614 +104.099998 0.113422 +104.300003 0.151229 +105.129851 2.533081 +105.966667 0.453686 +107.051873 26.238185 +109.114105 68.620038 +110 0.378072 +111.109424 7.221172 +112.149998 0.075614 +113.099998 0.151229 +113.300003 0.075614 +114.800003 0.037807 +115.099998 0.037807 +115.5 0.037807 +116.300003 0.037807 +116.649998 0.075614 +116.900002 0.037807 +117.149998 0.075614 +117.800003 0.113422 +119.164815 2.041588 +121.111058 31.455577 +123.072 30.245747 +125.097369 2.873346 +126.599998 0.037807 +126.900002 0.075614 +127.549999 0.075614 +128.800003 0.037807 +130.300003 0.037807 +130.800003 0.151229 +131.25 0.302457 +131.899994 0.037807 +132.25 0.151229 +133.119781 3.440454 +134 0.26465 +134.199997 0.642722 +135.103876 39.017013 +136.099998 0.302457 +137.144 13.232514 +137.899994 0.037807 +138.300003 0.037807 +138.600006 0.037807 +138.800003 0.113422 +139.166667 0.226843 +139.600006 0.037807 +140.800003 0.037807 +141 0.075614 +141.600006 0.037807 +142.100006 0.037807 +142.886955 1.73913 +144.5 0.037807 +144.699997 0.113422 +144.974998 0.151229 +145.199997 0.113422 +145.399994 0.113422 +145.833333 0.226843 +146.320001 0.378072 +147.129255 7.10775 +149.163838 35.652174 +149.800003 0.151229 +150.100006 0.113422 +151.164 5.671078 +158.100006 0.037807 +158.300003 0.037807 +158.899994 0.226843 +159.325001 0.151229 +159.800003 0.151229 +160 0.151229 +161.210001 5.293006 +163.167984 19.130435 +164.399994 0.075614 +164.951512 1.247637 +169.300003 0.037807 +169.600006 0.037807 +170.300003 0.037807 +170.849998 0.075614 +173.050003 0.302457 +173.399997 0.189036 +173.899994 0.075614 +174.300003 0.151229 +175.135819 5.066163 +176.100006 0.113422 +177.207586 10.964083 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+299 0.075614 +299.299988 0.075614 +299.799988 0.075614 +300.449997 0.075614 +300.799988 0.037807 +301.207698 0.491493 +301.737503 0.302457 +303.266663 0.453686 +305.600006 0.113422 +311 0.037807 +313.399994 0.037807 +314.974998 0.151229 +315.299988 0.226843 +315.799988 0.151229 +317.212509 0.302457 +317.600006 0.491493 +324.200012 0.037807 +324.399994 0.037807 +324.600006 0.075614 +326.5 0.037807 +327.100006 0.037807 +327.799988 0.037807 +328.200012 0.037807 +329 0.037807 +329.299988 0.189036 +329.5 0.113422 +331 0.037807 +331.299988 0.151229 +331.650009 0.075614 +341.799988 0.037807 +343.299988 0.075614 +343.600006 0.075614 +344.100006 0.075614 +356.25 0.151229 +357.25 0.151229 +357.799988 0.037807 +371 0.037807 +371.600006 0.037807 +381.449997 0.075614 +381.75 0.075614 +383.200012 0.037807 +384.299988 0.037807 +384.625008 0.151229 +384.899994 0.037807 +398.399994 0.037807 +398.700012 0.037807 +399.49256 8.128544 +400.399994 0.075614 + +# SampleName = Coprostanone +# InChI = InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 +# InChIKey = PESKGJQREUXSRR-JAGYRSRJSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 86.85790800006998 +# MSLevel = MS2 +# IonizedPrecursorMass = 387.449000 +# NumPeaks = 330 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000000000001000010001001000100110100000000111001000000001010101011010110000100111000000000000000000000000000 +39.049999 0.073638 +40.900002 0.073638 +41.300001 0.147275 +42.450001 0.220913 +42.991666 0.883652 +52.950001 0.073638 +53.400002 0.036819 +53.599998 0.036819 +54.074999 0.147275 +55.083674 3.608247 +56.099998 0.220913 +57.107595 14.543446 +58.15 0.147275 +64.75 0.073638 +65 0.073638 +65.300003 0.110457 +65.5 0.036819 +67.013906 12.444772 +69.079518 30.559647 +70.119048 0.773196 +71.094315 14.248895 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0.036819 +297.700012 0.036819 +298.299988 0.036819 +299.200012 0.147275 +299.600006 0.073638 +300 0.036819 +300.200012 0.036819 +300.949997 0.073638 +301.200012 0.073638 +301.600006 0.110457 +301.949997 0.073638 +302.200012 0.036819 +302.600006 0.073638 +303.100006 0.073638 +308.799988 0.036819 +309 0.073638 +309.299988 0.036819 +313.299998 0.441826 +313.899994 0.073638 +314.899994 0.073638 +315.100006 0.073638 +315.5 0.073638 +316.5 0.036819 +316.700012 0.036819 +316.899994 0.036819 +317.150009 0.073638 +317.5 0.036819 +317.799988 0.036819 +319.299988 0.036819 +325.799988 0.036819 +327.600006 0.110457 +328 0.036819 +328.200012 0.036819 +328.5 0.110457 +329 0.036819 +329.200012 0.036819 +329.399994 0.036819 +329.600006 0.036819 +329.899994 0.036819 +330.949997 0.073638 +331.299988 0.036819 +340.399994 0.036819 +341.199999 0.257732 +343.200012 0.073638 +343.799988 0.036819 +345.5 0.036819 +353.299988 0.036819 +354.100006 0.147275 +354.5 0.220913 +355 0.036819 +355.200012 0.036819 +358.75 0.073638 +368.200012 0.073638 +368.399994 0.036819 +368.600006 0.110457 +369.423609 5.301915 +370.299988 0.036819 +372 0.036819 +372.5 0.073638 +373 0.036819 +386.866659 0.220913 +387.330761 0.95729 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 205 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39 0.039547 +39.5 0.013182 +40.366667 0.079093 +41.020833 0.632745 +41.799999 0.026364 +42.099998 0.026364 +42.400002 0.065911 +43.061842 1.001846 +44.099998 0.013182 +44.900002 0.013182 +49.900002 0.026364 +50.299999 0.026364 +51.03 0.131822 +51.549999 0.052729 +51.799999 0.013182 +52.200001 0.013182 +52.599998 0.026364 +53.15 0.210915 +53.442858 0.18455 +55.089967 11.824413 +56.049999 0.079093 +56.299999 0.052729 +56.958334 0.316372 +57.400002 0.197733 +57.900002 0.013182 +58.5 0.013182 +59 0.013182 +59.299999 0.052729 +62.099998 0.013182 +63.099998 0.013182 +63.599998 0.013182 +63.900002 0.026364 +64.973685 0.500923 +67.105175 40.245189 +69.121566 10.268916 +70 0.013182 +70.5 0.013182 +71.057896 0.250461 +71.699997 0.013182 +72.699997 0.013182 +73.5 0.013182 +74.199997 0.013182 +74.850002 0.026364 +75.5 0.039547 +75.699997 0.039547 +77.089884 9.122067 +79.051398 53.756921 +81.099286 92.354337 +83.127244 8.225679 +84.099998 0.013182 +84.599998 0.013182 +85.25 0.026364 +86.599998 0.013182 +86.900002 0.013182 +87.099998 0.013182 +87.599998 0.026364 +87.900002 0.013182 +88.300001 0.039547 +91.05938 69.707356 +93.099791 63.010809 +95.070025 54.442394 +96.300003 0.039547 +97.05238 0.553651 +97.483334 0.158186 +99.900002 0.026364 +100.866666 0.079093 +101.699997 0.039547 +103.1545 2.636436 +105.039942 100 +107.055495 38.74242 +109.106406 14.816768 +110.099998 0.013182 +110.300003 0.013182 +110.699997 0.013182 +111.049999 0.052729 +111.5 0.013182 +112 0.026364 +113.5 0.026364 +115.078103 3.611917 +117.105272 24.505668 +119.079553 43.066175 +121.106008 13.604007 +122.099998 0.052729 +123.096907 2.557342 +124.699997 0.013182 +125.350002 0.026364 +125.800003 0.052729 +127.009524 0.553651 +129.095016 16.662273 +131.132795 43.211178 +133.138966 22.936989 +135.12386 7.513841 +135.949997 0.052729 +136.5 0.052729 +137.187498 0.105457 +137.399994 0.039547 +139.25 0.131822 +139.550003 0.079093 +139.800003 0.013182 +140.050003 0.052729 +141.190624 2.109148 +143.08592 31.083575 +145.106602 71.078302 +147.14124 29.343528 +149.161413 4.851041 +149.800003 0.026364 +150 0.013182 +150.5 0.013182 +150.699997 0.039547 +151.175003 0.105457 +151.5 0.039547 +151.899994 0.026364 +152.800003 0.079093 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InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.300000 +# NumPeaks = 192 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39.700001 0.001076 +40.299999 0.001076 +40.599998 0.002152 +41.05 0.006456 +42.85 0.002152 +43.199999 0.004304 +51.299999 0.002152 +52.099998 0.001076 +52.549999 0.002152 +53.099998 0.001076 +53.900002 0.001076 +54.299999 0.001076 +55.134375 0.03443 +55.700001 0.001076 +56.5 0.001076 +56.700001 0.001076 +56.966667 0.006456 +57.266666 0.006456 +64.599998 0.001076 +65.171427 0.007531 +65.599998 0.001076 +66 0.003228 +67.108695 0.247463 +69.109998 0.086074 +70.950001 0.008607 +73 0.001076 +75.699997 0.001076 +76.946874 0.03443 +79.037073 0.441131 +81.098893 3.693662 +83.155491 0.372271 +83.800003 0.003228 +84.400002 0.001076 +85.199997 0.003228 +85.400002 0.002152 +87.199997 0.001076 +87.5 0.001076 +88.75 0.002152 +89.099998 0.003228 +89.956251 0.017215 +91.060806 1.174914 +93.114639 0.999537 +95.05223 3.11266 +97.095328 0.230249 +97.900002 0.001076 +98.800003 0.001076 +99.400002 0.001076 +100.599998 0.002152 +101.699997 0.001076 +102 0.001076 +102.350002 0.002152 +102.933334 0.009683 +105.039675 3.178292 +105.800003 0.017215 +107.05587 2.052871 +109.06869 1.22333 +111.110714 0.090378 +112.199997 0.001076 +114.300003 0.001076 +114.98 0.010759 +115.962501 0.008607 +117.048896 0.682139 +119.066601 1.095295 +120.186361 0.02367 +121.123995 1.712878 +123.075416 0.516446 +123.900002 0.001076 +124.199997 0.001076 +124.5 0.003228 +125.079999 0.010759 +125.5 0.004304 +126.5 0.001076 +126.699997 0.001076 +128.199997 0.007531 +129.060294 0.146326 +131.122061 1.32662 +133.149298 1.52997 +133.865216 0.024746 +135.099431 1.134028 +137.0961 0.220565 +137.849998 0.002152 +138.600006 0.001076 +139.199997 0.002152 +140.6 0.00538 +141.100006 0.003228 +141.379996 0.010759 +141.650002 0.002152 +143.1234 0.537964 +145.096604 5.640016 +147.155011 4.938511 +149.147401 1.407314 +149.987499 0.008607 +151.169842 0.813402 +151.899994 0.003228 +153 0.002152 +153.300003 0.001076 +154 0.004304 +154.399994 0.001076 +155.187504 0.017215 +155.766666 0.009683 +156.199997 0.008607 +157.13449 0.464801 +159.137219 4.975092 +161.146757 7.216251 +163.174965 0.756378 +164 0.001076 +164.300003 0.001076 +164.849998 0.002152 +165.550003 0.002152 +166.849998 0.002152 +167.100006 0.003228 +168 0.002152 +168.5 0.001076 +169.237501 0.017215 +171.093512 1.127573 +173.182283 4.627567 +175.159976 1.779585 +176.100006 0.003228 +177.23285 0.668151 +178.199997 0.001076 +179 0.001076 +180.300003 0.001076 +180.866669 0.006456 +181.233332 0.006456 +181.75 0.002152 +182.325001 0.004304 +183.179996 0.021519 +185.158404 2.669378 +187.16376 1.665537 +189.218649 2.180907 +190 0.003228 +190.25 0.002152 +190.800003 0.001076 +191.100006 0.001076 +191.399994 0.001076 +191.600006 0.001076 +193.100006 0.002152 +193.399994 0.001076 +194 0.001076 +195.100006 0.008607 +195.466665 0.006456 +199.198067 7.569155 +201.191011 4.428521 +202.199997 0.001076 +202.699997 0.001076 +204.699997 0.002152 +205.199997 0.002152 +205.5 0.001076 +206.5 0.001076 +206.899994 0.002152 +208.199997 0.003228 +208.800003 0.002152 +209.449997 0.004304 +209.899994 0.001076 +210.199997 0.002152 +210.5 0.003228 +211.094202 0.074239 +213.220738 1.83661 +214.017646 0.036582 +214.399994 0.016139 +218.800003 0.001076 +219.150002 0.002152 +220.399994 0.001076 +222.100006 0.001076 +222.300003 0.001076 +222.5 0.003228 +223.272723 0.02367 +224.300003 0.001076 +224.550003 0.002152 +225.5 0.010759 +227.258772 0.981247 +236.199997 0.001076 +236.699997 0.002152 +237.243333 0.032278 +238.600006 0.001076 +238.849998 0.002152 +239.100006 0.001076 +240.262744 0.109745 +243.100006 0.001076 +245.5 0.001076 +248.199997 0.001076 +249.100006 0.002152 +249.349998 0.002152 +250.199997 0.003228 +250.399994 0.001076 +250.699997 0.004304 +251 0.001076 +251.300003 0.002152 +251.866664 0.006456 +252.199997 0.00538 +255.308095 100 +257.849991 0.002152 + +# SampleName = Androsterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-LISVHTKMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 219 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +38.900002 0.00787 +39.099998 0.015741 +40.98 0.078703 +41.400002 0.031481 +42.299999 0.015741 +43.035294 0.26759 +51.25 0.015741 +52.75 0.015741 +53.074999 0.031481 +53.400002 0.015741 +53.799999 0.00787 +54.049999 0.031481 +55.091666 0.755549 +55.599998 0.047222 +55.900002 0.00787 +56.400002 0.00787 +56.887501 0.062962 +57.299999 0.062962 +59 0.00787 +59.200001 0.015741 +59.400002 0.00787 +60.700001 0.00787 +63.5 0.00787 +63.85 0.015741 +64.099998 0.00787 +64.350002 0.015741 +65.112499 0.125925 +65.5 0.031481 +67.106872 3.321266 +69.132966 1.432394 +69.800003 0.023611 +71.111428 0.550921 +71.900002 0.023611 +72.75 0.015741 +73.099998 0.00787 +73.350002 0.015741 +74.599998 0.00787 +75 0.00787 +75.599998 0.031481 +76 0.00787 +76.994854 1.07036 +79.041923 8.185109 +81.101042 19.636392 +83.084806 4.454588 +84 0.015741 +84.300003 0.00787 +84.907144 0.110184 +88.099998 0.015741 +89.149998 0.047222 +89.400002 0.00787 +91.040351 8.074925 +93.12021 17.212341 +95.062993 13.568393 +97.087984 2.030537 +98.199997 0.015741 +98.98889 0.212498 +101.049999 0.031481 +101.900002 0.00787 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36.754289 +161.138936 72.768771 +163.155315 3.998111 +164.199997 0.031481 +164.399994 0.023611 +165.169767 0.338423 +166.100006 0.00787 +166.699997 0.015741 +167.25 0.031481 +169.073334 0.236109 +169.800003 0.062962 +171.119118 5.351802 +173.184027 30.646938 +175.153186 5.682355 +176 0.031481 +176.199997 0.00787 +177.173529 1.07036 +178.399994 0.00787 +179 0.102314 +179.31538 0.102314 +179.600006 0.039351 +180 0.00787 +180.899994 0.047222 +181.950005 0.031481 +182.300003 0.031481 +183.15 0.26759 +185.154011 16.873918 +187.182408 6.799937 +187.899994 0.047222 +188.199997 0.055092 +189.174276 2.447663 +190 0.023611 +191.159574 0.739808 +192.25 0.015741 +193.100006 0.015741 +193.399994 0.00787 +194.950001 0.031481 +195.300003 0.031481 +195.949997 0.015741 +196.300003 0.023611 +197.163635 0.606013 +199.193906 42.877381 +200.201697 0.928695 +201.171052 2.990713 +203.244341 0.834252 +204.199997 0.00787 +204.600006 0.00787 +205.080002 0.078703 +207 0.00787 +207.399994 0.00787 +207.899994 0.00787 +208.5 0.00787 +209.050003 0.015741 +209.300003 0.00787 +209.5 0.00787 +211.173912 0.362034 +211.699997 0.023611 +213.215016 11.844798 +215.285282 4.171258 +216.041669 0.094444 +217.213837 2.502755 +218 0.00787 +218.199997 0.00787 +219.100006 0.015741 +219.300003 0.00787 +220.399994 0.00787 +221.100006 0.00787 +221.699997 0.00787 +222 0.00787 +222.300003 0.00787 +223.199997 0.00787 +224.100006 0.00787 +224.300003 0.00787 +227.221331 3.43145 +228.100006 0.031481 +228.374996 0.031481 +229.142426 0.51944 +230.135293 0.133795 +231.180001 0.157406 +234.100006 0.00787 +237.100006 0.023611 +237.399994 0.023611 +239.100001 0.070833 +240.259493 1.243507 +241.069234 0.102314 +241.600006 0.015741 +242 0.015741 +242.399994 0.015741 +242.899994 0.031481 +243.166667 0.047222 +244.133336 0.047222 +244.399994 0.015741 +244.600006 0.047222 +245.116666 0.80277 +248.949997 0.015741 +249.899994 0.00787 +251.300003 0.00787 +251.5 0.00787 +252.25 0.031481 +252.899994 0.047222 +253.304651 0.338423 +255.31552 100 +257.150009 0.015741 +257.5 0.00787 +258.22034 0.464348 +270.200012 0.00787 +270.899994 0.00787 +271.474998 0.031481 +271.824989 0.031481 +272.100006 0.047222 +273.320607 19.172045 +278.700012 0.00787 + +# SampleName = beta-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1 +# InChIKey = VOXZDWNPVJITMN-LESVLKBLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.000000 +# NumPeaks = 225 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +38.799999 0.001802 +39.299999 0.001802 +40.799999 0.003605 +41 0.009011 +42.200001 0.001802 +42.400002 0.003605 +43.02 0.018023 +51.099998 0.001802 +52.900002 0.001802 +53.3 0.009011 +53.700001 0.003605 +54.099998 0.007209 +54.564285 0.025232 +55.023457 0.291971 +55.900002 0.001802 +56.5 0.001802 +56.700001 0.001802 +57.074999 0.014418 +57.400002 0.012616 +58.700001 0.001802 +59.400002 0.003605 +59.799999 0.001802 +63.799999 0.001802 +64 0.001802 +64.400002 0.001802 +65.112498 0.014418 +65.5 0.021627 +67.103034 3.089123 +69.108421 1.883392 +70.300003 0.005407 +70.599998 0.001802 +70.800003 0.001802 +71 0.001802 +71.300003 0.001802 +73.300003 0.001802 +75.099998 0.003605 +75.5 0.001802 +76 0.001802 +77.063636 0.079301 +77.900002 0.005407 +79.066101 0.21267 +81.096222 2.957556 +82.1 0.014418 +83.142157 0.183833 +85 0.001802 +85.199997 0.001802 +89.049999 0.003605 +89.300003 0.001802 +90.199997 0.010814 +91.096986 0.358655 +91.800003 0.007209 +93.094118 0.490223 +95.073437 9.973867 +96.5 0.001802 +97.096226 0.095521 +98.199997 0.001802 +98.800003 0.001802 +99.099998 0.005407 +99.5 0.001802 +102.35 0.007209 +103.026667 0.054069 +105.053372 0.935388 +107.041558 2.476345 +109.101266 11.385059 +111.113792 0.209066 +113.5 0.003605 +113.800003 0.001802 +114.099998 0.003605 +115.113008 0.221682 +116.139131 0.082905 +117.084159 0.182031 +118.270001 0.018023 +119.009756 0.147788 +121.073485 0.951609 +121.950001 0.010814 +123.091975 0.583942 +124 0.001802 +124.699997 0.001802 +125.149998 0.003605 +127.084483 0.209066 +128.018184 0.03965 +129.073426 0.257727 +131.128283 3.294584 +133.096065 34.43273 +134.300003 0.030639 +135.09134 1.331892 +136.100006 0.005407 +136.849998 0.003605 +137.300003 0.001802 +137.800003 0.001802 +138.199997 0.003605 +139 0.018023 +139.199997 0.009011 +139.5 0.010814 +141.115843 2.297918 +145.069451 8.07065 +147.122056 3.137785 +149.065384 0.093719 +149.800003 0.001802 +150.75 0.003605 +151.199997 0.001802 +151.600006 0.001802 +151.899994 0.009011 +152.399994 0.007209 +152.939996 0.018023 +153.299996 0.019825 +154.300003 0.005407 +154.699997 0.018023 +155.059999 0.090114 +155.600006 0.012616 +159.106485 100 +161.088168 0.944399 +161.800003 0.001802 +162 0.001802 +162.199997 0.001802 +162.600006 0.003605 +163.100006 0.005407 +163.300003 0.001802 +163.949997 0.003605 +164.300003 0.001802 +164.874996 0.007209 +165.100006 0.012616 +165.899994 0.009011 +166.199997 0.010814 +167.094447 0.064882 +168 0.014418 +168.271426 0.025232 +169.081819 0.317203 +171.019872 0.281157 +173.12763 2.844012 +173.899994 0.003605 +174.199997 0.001802 +175.160001 0.018023 +175.399994 0.014418 +176.699997 0.001802 +176.899994 0.001802 +177.25 0.003605 +177.600006 0.001802 +178.349998 0.007209 +179.300003 0.005407 +179.5 0.003605 +179.699997 0.001802 +180 0.005407 +181.057143 0.050464 +181.900002 0.007209 +182.300003 0.005407 +182.729999 0.018023 +183.15 0.036046 +183.5 0.009011 +183.800003 0.018023 +184.152941 0.061278 +185.082646 0.830855 +186.180002 0.018023 +187.153032 0.118951 +188.600006 0.001802 +189.349998 0.003605 +190.199997 0.001802 +190.600006 0.001802 +192.966665 0.010814 +193.600006 0.001802 +193.849998 0.003605 +194.199997 0.003605 +194.575005 0.007209 +194.849998 0.03965 +195.266665 0.075696 +196.067857 0.050464 +196.800003 0.012616 +197.088894 0.032441 +197.354544 0.03965 +197.899994 0.027034 +199.160705 1.431017 +200 0.009011 +200.316668 0.010814 +200.899994 0.001802 +201.150002 0.003605 +201.399994 0.005407 +201.700002 0.005407 +204.100006 0.001802 +205.399994 0.003605 +205.600006 0.001802 +207.699997 0.001802 +208.199997 0.003605 +208.399994 0.005407 +209.177779 0.032441 +209.800003 0.003605 +210.199997 0.005407 +210.600006 0.005407 +211.061905 0.075696 +212.055261 0.068487 +213.193458 0.38569 +213.899999 0.005407 +214.300003 0.003605 +214.699997 0.001802 +215 0.001802 +218.600006 0.001802 +219 0.003605 +219.300003 0.001802 +219.899994 0.003605 +221.100006 0.001802 +221.899994 0.001802 +222.399994 0.005407 +223.161476 0.219879 +224.050003 0.010814 +224.699997 0.007209 +225.266668 0.021627 +226.186047 0.077498 +226.800003 0.027034 +227.205556 0.129765 +236.899997 0.009011 +237.346151 0.02343 +238.300003 0.003605 +238.800003 0.001802 +239.200002 0.005407 +240.300003 0.014418 +240.699997 0.001802 +251.699997 0.001802 +252.199997 0.001802 +252.399994 0.001802 +252.75 0.003605 +253 0.001802 +253.4 0.012616 +255.268391 6.374696 +256.200012 0.003605 +256.399994 0.003605 +269.399994 0.001802 + +# SampleName = Stigmasterol +# InChI = InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 +# InChIKey = HCXVJBMSMIARIN-GDQWMHGZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 395.500000 +# NumPeaks = 342 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +40.400002 0.015316 +40.599998 0.015316 +41.05 0.12253 +42.200001 0.015316 +42.6 0.061265 +42.900002 0.107214 +43.28 0.153163 +53.200001 0.030633 +53.400002 0.015316 +54 0.045949 +54.6 0.107214 +55.0425 1.225302 +55.799999 0.015316 +56.200001 0.045949 +57.147083 3.675907 +58.099998 0.030633 +65 0.091898 +65.900002 0.030633 +66.099998 0.015316 +66.5 0.076581 +67.300002 0.382907 +68 0.137847 +69.108768 7.336499 +71.121621 3.400214 +72 0.015316 +77.049999 0.183795 +78 0.030633 +79.040001 0.612651 +81.118524 10.58355 +83.112563 24.138459 +84.174997 0.061265 +84.400002 0.091898 +85.108783 2.26681 +86.199997 0.015316 +89.900002 0.030633 +90.440001 0.076581 +91.114285 0.643284 +93.136363 3.032624 +95.057514 13.554909 +95.900002 0.076581 +97.119333 4.594884 +97.900002 0.030633 +98.400002 0.045949 +98.699997 0.076581 +99.115384 0.398223 +99.649998 0.030633 +102.850002 0.030633 +103.099998 0.015316 +104.124998 0.061265 +105.048719 2.38934 +107.062366 5.697657 +109.08884 13.723388 +110.466667 0.183795 +111.117204 2.848828 +111.900002 0.015316 +112.699997 0.030633 +113.124998 0.12253 +113.699997 0.015316 +114.099998 0.015316 +115.5 0.015316 +116.599998 0.045949 +116.800003 0.076581 +117 0.091898 +117.199997 0.076581 +117.875002 0.061265 +118.400002 0.107214 +119.092157 3.124521 +120.169997 0.153163 +121.112941 7.811303 +121.983334 0.091898 +123.091561 7.259917 +123.900002 0.015316 +124.099998 0.015316 +124.699997 0.153163 +125.211765 1.562261 +126.400002 0.015316 +126.800003 0.030633 +127.199997 0.045949 +127.800003 0.030633 +128.399994 0.030633 +128.600006 0.015316 +129.183332 0.091898 +129.800003 0.015316 +131.09758 1.899219 +132 0.091898 +132.229999 0.153163 +133.143435 6.065247 +135.156858 13.845918 +136 0.030633 +137.182741 3.017307 +138.199997 0.015316 +139.087301 0.964926 +141 0.015316 +141.399994 0.061265 +142.160004 0.076581 +142.5 0.030633 +142.933329 0.137847 +143.339999 0.153163 +145.128407 5.284117 +147.154984 18.440803 +149.139075 11.916067 +150.300003 0.061265 +151.168539 1.363149 +152.199997 0.015316 +153.025002 0.061265 +154.199997 0.015316 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+281.600006 0.030633 +282 0.076581 +283.341126 5.697657 +284.100006 0.030633 +284.299988 0.045949 +285.416057 4.196661 +287.411759 1.041507 +288.399994 0.015316 +289.399994 0.015316 +289.700012 0.015316 +293.5 0.015316 +294.5 0.030633 +295 0.045949 +295.279993 0.153163 +296 0.091898 +297.35899 19.421045 +298.25 0.061265 +299.334587 2.037065 +300.5 0.030633 +301.25 0.367591 +301.600006 0.137847 +303.399994 0.030633 +303.799988 0.015316 +309.274994 0.061265 +309.899994 0.015316 +310.200012 0.076581 +311.358436 9.986215 +312.399994 0.015316 +312.737503 0.12253 +313.366182 3.17047 +314.5 0.015316 +314.700012 0.015316 +314.949997 0.061265 +315.299988 0.030633 +315.650009 0.061265 +317.600006 0.015316 +318.899994 0.015316 +321 0.015316 +323.399994 0.030633 +324.299988 0.015316 +325.383333 1.010875 +326.650009 0.030633 +327.514287 0.214428 +329.399994 0.030633 +330 0.015316 +335.100006 0.030633 +337 0.015316 +337.200012 0.015316 +337.449997 0.030633 +338.200012 0.015316 +338.399994 0.030633 +339.407811 1.960484 +340.100006 0.015316 +340.5 0.045949 +340.949997 0.030633 +341.5 0.030633 +341.799988 0.015316 +349.100006 0.015316 +351.100006 0.015316 +351.399994 0.030633 +351.700012 0.045949 +352.299988 0.045949 +352.799988 0.061265 +353.5 0.229744 +359.399994 0.015316 +363.200012 0.015316 +365.600006 0.015316 +366.399994 0.015316 +367.3125 0.24506 +377.100006 0.030633 +377.399994 0.015316 +377.600006 0.015316 +379.100006 0.030633 +379.899994 0.030633 +380.5 0.12253 +390.600006 0.015316 +391.299988 0.015316 +391.5 0.015316 +392 0.045949 +392.600006 0.030633 +393 0.015316 +393.374992 0.061265 +393.733337 0.091898 +395.468418 100 +396.799988 0.015316 +397 0.015316 + +# SampleName = Dihydrotestosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = NVKAWKQGWWIWPM-FMFZMMAASA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 68.14380000002984 +# MSLevel = MS2 +# IonizedPrecursorMass = 291.300000 +# NumPeaks = 305 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +41.099998 0.446429 +42 0.892857 +43 0.892857 +45.400002 0.446429 +53.900002 0.446429 +54.5 0.446429 +55 0.892857 +55.400002 0.892857 +56.900002 0.446429 +57.400002 0.446429 +59.099998 0.446429 +66.800003 0.446429 +67 0.892857 +67.300003 0.892857 +68.699997 0.892857 +69 1.339286 +69.199997 1.785714 +70.300003 1.339286 +71.1 7.589286 +73.300003 0.446429 +74 0.446429 +78.099998 0.446429 +79.1 4.464286 +80.300003 0.892857 +81.079311 25.892857 +82.099998 0.446429 +83 1.785714 +84.099998 0.446429 +85.333333 2.678571 +86.900002 0.446429 +89 0.892857 +89.199997 0.446429 +90.5 1.339286 +90.800003 2.232143 +91.187501 7.142857 +91.5 0.892857 +92.599998 1.785714 +93.255554 8.035714 +93.699997 0.446429 +93.900002 0.446429 +94.099998 0.446429 +94.300003 1.339286 +94.840912 9.821429 +95.400002 3.125 +96.099998 0.446429 +96.599998 1.339286 +97.18125 7.142857 +98.099998 0.892857 +98.574999 1.785714 +98.982609 10.267857 +99.300003 4.017857 +99.800003 0.446429 +100.5 0.446429 +100.850002 0.892857 +101.099998 0.446429 +101.350002 0.892857 +103.25 0.892857 +105.021877 14.285714 +105.800003 0.892857 +107.154053 16.517857 +108.099998 1.339286 +108.400002 0.892857 +109.057142 6.25 +109.370002 4.464286 +109.599998 1.339286 +109.800003 1.339286 +110 0.892857 +110.5 1.339286 +111.088888 8.035714 +113 0.446429 +114.800003 0.446429 +115.099998 0.446429 +115.300003 0.446429 +116.75 1.785714 +117.300003 1.339286 +118 0.892857 +118.599998 1.339286 +119.153844 11.607143 +119.900002 0.446429 +121.110525 8.482143 +122 1.339286 +122.199997 0.892857 +122.899999 6.25 +124.099998 0.446429 +124.300003 0.446429 +124.800003 0.446429 +125.099998 0.446429 +125.400002 0.892857 +128.300003 0.446429 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+219.899994 0.446429 +220.233332 2.678571 +220.800003 1.339286 +221 1.339286 +221.600006 0.892857 +222.150002 0.892857 +222.600006 0.446429 +222.800003 0.446429 +223.100006 0.446429 +225.100006 0.446429 +226.899994 1.339286 +227.133336 2.678571 +227.474998 1.785714 +228.199997 0.446429 +229.199997 2.232143 +229.474998 1.785714 +229.800003 0.446429 +230.2 2.232143 +231.288891 8.035714 +232 2.678571 +232.399994 1.785714 +232.600006 0.446429 +233 1.339286 +233.300003 3.571429 +233.899994 0.892857 +234.100006 1.339286 +235.083333 5.357143 +235.520001 4.464286 +236.199997 0.446429 +237.199997 0.446429 +239.100006 0.446429 +239.399994 0.446429 +240 0.446429 +241.199997 0.446429 +241.899994 0.446429 +242.800003 0.446429 +243.699997 0.446429 +244 0.446429 +244.600006 0.892857 +245.180002 4.464286 +245.800003 0.446429 +246 0.446429 +247.566671 2.678571 +248.166664 5.357143 +249.699997 1.339286 +253.199997 0.446429 +253.5 0.446429 +254.100006 0.446429 +255.35 100 +256.899994 0.446429 +258.299988 0.892857 +259.170595 15.178571 +261.185717 6.25 +262 1.339286 +262.299988 0.446429 +262.550003 0.892857 +263.180003 17.857143 +264.600006 0.446429 +273.25 26.785714 +274.5 0.892857 +274.799988 0.446429 +275.25 0.892857 +275.575005 1.785714 +276.299988 4.017857 +288.849991 0.892857 +289.100006 0.892857 +289.5 0.892857 +291.231861 91.071429 + +# SampleName = Epiandrosterone +# InChI = InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = QGXBDMJGAMFCBF-CYFBJHQBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 273.300000 +# NumPeaks = 275 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +37.599998 0.030883 +38.799999 0.030883 +39.200001 0.030883 +39.5 0.030883 +39.900002 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100 +93.103861 63.990117 +95.070024 26.374305 +95.900002 0.061767 +96.731249 0.494132 +97.192728 1.698579 +98.300003 0.030883 +98.599998 0.061767 +98.800003 0.030883 +99.099998 0.061767 +99.350002 0.061767 +99.900002 0.030883 +100.5 0.030883 +101.350002 0.061767 +101.599998 0.061767 +101.800003 0.061767 +103.096078 3.150093 +105.064279 93.545398 +107.060782 29.215565 +108.300001 0.525015 +109.039999 3.242742 +110.840001 0.154416 +111.099998 0.308833 +111.5 0.030883 +111.75 0.061767 +113.35 0.123533 +115.047297 4.570723 +117.097419 14.360716 +119.088249 51.51328 +120 0.1853 +120.264287 0.432366 +121.122885 6.207536 +122 0.154416 +122.199997 0.030883 +122.5 0.123533 +123.072 1.544163 +125 0.277949 +125.400002 0.061767 +125.699997 0.030883 +125.900002 0.030883 +126.199997 0.09265 +127.147058 1.575046 +128.133333 8.52378 +129.087428 15.966646 +131.151591 23.285979 +133.180597 12.415071 +133.800003 0.09265 +134.18462 0.401482 +134.600006 0.525015 +135.105387 4.014824 +136.733332 0.1853 +137 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0.024829 +190.800003 0.012415 +191.100006 0.024829 +191.399994 0.012415 +194.100006 0.012415 +194.399994 0.012415 +195 0.049659 +195.300003 0.012415 +195.5 0.012415 +196.25 0.024829 +196.600006 0.049659 +196.899994 0.074488 +197.177778 0.111732 +198 0.049659 +199.264704 0.844196 +201.179805 8.975791 +203.300003 0.024829 +203.600006 0.012415 +203.800003 0.012415 +205.5 0.012415 +208.300003 0.012415 +209.199997 0.024829 +209.5 0.012415 +209.899994 0.012415 +210.449997 0.024829 +211.199997 0.037244 +211.449997 0.024829 +211.75 0.024829 +212 0.024829 +212.199997 0.012415 +213.199997 0.16139 +214.164709 0.422098 +215.185265 1.179392 +216.150002 0.049659 +217 0.012415 +218 0.012415 +221.100006 0.012415 +221.399994 0.012415 +223 0.012415 +223.699997 0.012415 +224.199997 0.024829 +224.699997 0.024829 +225.016668 0.074488 +225.300003 0.062073 +225.550003 0.024829 +226.399994 0.099317 +227.114002 0.620732 +228.233333 1.489758 +229.144086 1.154562 +229.800003 0.012415 +231 0.037244 +237 0.012415 +237.300003 0.012415 +237.5 0.037244 +238.399994 0.012415 +238.879996 0.124146 +239.250002 0.372439 +239.849998 0.049659 +240.5 0.024829 +240.699997 0.012415 +241 0.024829 +241.377779 0.111732 +242.362162 0.459342 +254.849998 0.074488 +255.200005 0.148976 +256.012501 0.099317 +257.337382 6.641837 + +# SampleName = Campesterol +# InChI = InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = SGNBVLSWZMBQTH-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.400000 +# NumPeaks = 305 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +37.900002 0.017044 +39.04 0.170445 +40.200001 0.034089 +41.192856 0.477246 +41.65 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+296.949997 0.034089 +297.299988 0.017044 +297.5 0.017044 +298.200012 0.017044 +298.899994 0.034089 +299.533335 0.102267 +300 0.017044 +300.5 0.034089 +301.5 0.204534 +303.700012 0.017044 +305.700012 0.017044 +308.100006 0.017044 +310.5 0.017044 +311.600006 0.034089 +312.600006 0.017044 +312.899994 0.017044 +313.25 0.102267 +314.949997 0.034089 +315.200012 0.017044 +315.399994 0.017044 +315.600006 0.017044 +321.100006 0.017044 +323.399994 0.017044 +325.100006 0.034089 +326 0.017044 +326.200012 0.017044 +326.700012 0.034089 +327.339996 0.085222 +327.600006 0.051133 +338.399994 0.017044 +339.25 0.034089 +340.25 0.034089 +340.5 0.017044 +341.299988 0.017044 +341.600006 0.034089 +343 0.017044 +351.600006 0.017044 +353.799988 0.017044 +354.200012 0.017044 +354.550003 0.034089 +355.700012 0.017044 +365.200012 0.017044 +367.100006 0.017044 +368.100006 0.017044 +368.5 0.017044 +381.050003 0.034089 +381.5 0.017044 +382.799988 0.017044 +383.533335 0.511335 + +# SampleName = 5-beta-Androstane-3-alpha,17-beta-diol +# InChI = InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1 +# InChIKey = CBMYJHIOYJEBSB-GCFMDFLISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 257.300000 +# NumPeaks = 245 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100000001111011000000100010101011010010101100111000000000000000000000000000 +38.599998 0.011465 +39 0.057326 +39.275 0.045861 +40.099998 0.034396 +41.093023 2.958037 +43.145 2.293052 +44.700001 0.011465 +45 0.011465 +45.200001 0.011465 +50.5 0.011465 +50.700001 0.011465 +51.15 0.091722 +51.799999 0.011465 +52.15 0.022931 +53.108889 1.031873 +55.094182 42.96033 +56.78125 0.183444 +57.114705 0.779638 +58.799999 0.011465 +59.200001 0.011465 +60.900002 0.011465 +61.65 0.022931 +62.400002 0.011465 +63.15 0.022931 +63.400002 0.011465 +67.124811 100 +69.118372 16.475579 +70.199997 0.068792 +70.800003 0.022931 +71.271429 0.080257 +74.450001 0.022931 +74.775002 0.045861 +75.099998 0.057326 +75.5 0.057326 +77.068824 15.40931 +79.072026 75.739509 +81.115149 98.991057 +83.099334 12.061454 +84.400002 0.034396 +85 0.011465 +85.400002 0.011465 +87 0.011465 +87.300003 0.011465 +88.483334 0.068792 +91.077563 80.738363 +93.100451 76.232515 +95.071183 62.703508 +96.199997 0.057326 +96.978261 0.263701 +97.300003 0.149048 +97.75 0.022931 +98.800003 0.011465 +99.149998 0.022931 +99.5 0.011465 +100.649998 0.022931 +101 0.011465 +101.300003 0.011465 +101.549999 0.068792 +101.800003 0.034396 +103.07541 4.196285 +105.05801 86.172896 +107.064526 30.703967 +109.133146 14.285714 +109.900002 0.045861 +110.199997 0.045861 +110.900002 0.011465 +111.099998 0.011465 +111.400002 0.022931 +111.599998 0.011465 +112.999997 0.068792 +114.099998 0.068792 +115.073 1.146526 +117.10725 9.172208 +119.078113 34.15501 +121.112552 8.220592 +121.900002 0.022931 +123.041837 1.123596 +123.800003 0.011465 +124.199997 0.011465 +124.900002 0.022931 +125.099998 0.022931 +125.400002 0.022931 +125.900002 0.022931 +126.099998 0.022931 +127.099998 0.114653 +128.265515 0.664985 +129.102233 2.052282 +131.142093 9.642284 +133.143673 11.052511 +134.388456 0.298097 +135.134342 4.173355 +136 0.022931 +136.199997 0.011465 +136.399994 0.011465 +136.699997 0.022931 +137 0.022931 +137.399994 0.045861 +140.100006 0.011465 +140.449997 0.022931 +140.762501 0.091722 +141.100006 0.068792 +141.300003 0.149048 +143.108333 1.650997 +145.069679 7.865169 +147.122716 8.530154 +147.899999 0.137583 +148.379996 0.114653 +149.125 2.247191 +150.100006 0.011465 +151 0.057326 +151.300003 0.034396 +151.5 0.011465 +151.699997 0.022931 +152 0.057326 +152.800003 0.034396 +153.199999 0.080257 +153.800003 0.034396 +154.160001 0.114653 +155.127272 0.252236 +156.199997 0.091722 +156.699997 0.103187 +157.178824 0.974547 +157.800003 0.114653 +158.242307 0.298097 +159.14517 4.035772 +161.203415 4.700757 +162.100001 0.068792 +163 0.103187 +163.199997 0.137583 +163.429996 0.114653 +163.699997 0.011465 +164.600006 0.011465 +164.849998 0.022931 +165.100006 0.068792 +165.5 0.011465 +165.699997 0.034396 +165.899994 0.011465 +166.100006 0.011465 +167 0.011465 +167.199997 0.022931 +167.449997 0.022931 +167.699997 0.011465 +168 0.045861 +169.062504 0.091722 +169.316668 0.068792 +170.100006 0.068792 +171.105262 0.43568 +171.600006 0.057326 +172.199997 0.160514 +173.229033 1.421692 +174.100002 0.091722 +174.399994 0.034396 +175.094447 1.238248 +175.899994 0.011465 +176.199997 0.011465 +177.100006 0.011465 +177.449997 0.022931 +177.899994 0.011465 +178.100006 0.011465 +178.399994 0.011465 +179.399994 0.022931 +180.899994 0.034396 +182.100006 0.022931 +182.700005 0.045861 +183.300003 0.057326 +183.699997 0.011465 +183.899994 0.045861 +184.300003 0.034396 +184.737499 0.091722 +185.158334 0.275166 +186.066664 0.206375 +187.213462 1.192387 +189.299999 0.389819 +189.899994 0.011465 +190.5 0.022931 +190.800003 0.011465 +191.199997 0.011465 +192 0.011465 +192.300003 0.011465 +193 0.022931 +194.849998 0.022931 +195.25 0.045861 +195.5 0.011465 +195.800003 0.011465 +196.5 0.011465 +196.699997 0.011465 +197.166667 0.068792 +198 0.011465 +198.399994 0.034396 +199.399994 0.206375 +200.009998 0.229305 +201.177967 1.352901 +202.100006 0.206375 +202.325001 0.137583 +203.075005 0.045861 +207.800003 0.011465 +211.199997 0.011465 +211.399994 0.022931 +212.899994 0.068792 +213.100006 0.137583 +214.037502 0.091722 +214.300003 0.103187 +215.18462 0.149048 +216 0.011465 +216.600006 0.011465 +217.699997 0.011465 +217.899994 0.011465 +223.899994 0.011465 +224.100006 0.011465 +225.100006 0.011465 +225.300003 0.011465 +226.146874 0.733777 +227.16154 0.596194 +228.12973 1.696859 +228.944441 0.206375 +229.416662 0.068792 +229.699997 0.011465 +231.199997 0.011465 +231.399994 0.022931 +236.699997 0.011465 +237.199997 0.011465 +237.399994 0.034396 +238.100006 0.022931 +238.724998 0.045861 +239.137503 0.183444 +239.5 0.068792 +239.800003 0.034396 +240 0.022931 +240.199997 0.011465 +240.399994 0.011465 +240.699997 0.011465 +241.228572 0.080257 +241.899994 0.034396 +242.199997 0.068792 +242.449997 0.068792 +242.699997 0.045861 +253.199997 0.011465 +254.983332 0.068792 +255.399994 0.045861 +255.699997 0.011465 +255.899994 0.011465 +256.349991 0.045861 +257.299988 0.103187 +257.562504 0.091722 +257.799988 0.011465 + +# SampleName = Estriol +# InChI = InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 +# InChIKey = PROQIPRRNZUXQM-SBZGPEHISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 253.200000 +# NumPeaks = 164 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000001000000000000000001100001000010011001000110110100000001111011000000100011111001010010101101111000000000000000000000000000 +38.900002 0.004962 +57.099998 0.002481 +68.699997 0.002481 +69.5 0.002481 +79.300003 0.002481 +80.900002 0.014885 +83.199997 0.002481 +83.400002 0.002481 +89.900002 0.002481 +90.900002 0.002481 +91.199997 0.004962 +92.400002 0.002481 +92.937501 0.019847 +93.300003 0.007443 +94 0.002481 +94.75 0.004962 +95.199997 0.004962 +103.099998 0.004962 +104.900002 0.002481 +105.400002 0.002481 +106.599998 0.012404 +106.98 0.074427 +108.900002 0.007443 +109.199997 0.007443 +115.099998 0.002481 +116.300003 0.002481 +116.5 0.002481 +117.099998 0.002481 +119.099998 0.002481 +119.800003 0.002481 +120.666664 0.014885 +120.966667 0.014885 +121.199997 0.009924 +124.800003 0.004962 +130.5 0.004962 +130.899994 0.002481 +131.349998 0.004962 +131.699997 0.009924 +132 0.002481 +133.014999 0.099236 +137.300003 0.002481 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+181.699997 0.002481 +181.899994 0.002481 +182.300003 0.002481 +182.5 0.007443 +183.128071 0.141411 +184.549995 0.009924 +185.107692 0.064503 +185.525002 0.009924 +191.100006 0.002481 +191.800003 0.002481 +192.199997 0.004962 +192.5 0.002481 +193.199997 0.012404 +193.600006 0.002481 +194.699997 0.002481 +195 0.004962 +195.300003 0.004962 +195.699997 0.002481 +196.100006 0.002481 +196.300003 0.007443 +197.091111 0.558202 +197.766668 0.014885 +198.100006 0.012404 +198.300003 0.009924 +198.550003 0.004962 +199.300003 0.002481 +201.949997 0.004962 +202.899994 0.002481 +203.199997 0.002481 +204.600006 0.002481 +204.899994 0.002481 +205.699997 0.002481 +206.5 0.002481 +207.199997 0.009924 +209.221052 0.047137 +209.871427 0.017366 +210.300003 0.009924 +211.045454 0.163739 +212.100006 0.007443 +217 0.004962 +217.199997 0.002481 +217.600006 0.002481 +217.899994 0.002481 +220.199997 0.004962 +220.954839 0.153816 +221.899994 0.004962 +223 0.009924 +223.300003 0.002481 +223.600006 0.004962 +223.800003 0.012404 +224.183337 0.029771 +225.131579 0.235685 +232.800003 0.002481 +234.5 0.002481 +234.969235 0.064503 +235.899994 0.002481 +236.300003 0.002481 +236.800003 0.002481 +237.399994 0.002481 +238.021054 0.047137 +238.600006 0.007443 +245 0.002481 +246.800003 0.002481 +247.899994 0.002481 +248.100006 0.002481 +249.5 0.002481 +249.699997 0.002481 +250.100006 0.004962 +250.6625 0.019847 +250.899994 0.022328 +253.177806 100 +254.550003 0.009924 +254.899994 0.004962 + +# SampleName = 1,4-Androstadiene-3,17-dione +# InChI = InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +# InChIKey = LUJVUUWNAPIQQI-QAGGRKNESA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 315.0939919999587 +# MSLevel = MS2 +# IonizedPrecursorMass = 285.500000 +# NumPeaks = 262 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000000000001001010001001000100110100000000111001000100000010101011010110001100111000000000000000000000000000 +38.299999 0.00542 +39.099998 0.00542 +41.099998 0.01626 +41.5 0.00542 +42.400002 0.01084 +43.04375 0.173442 +44.799999 0.00542 +45.299999 0.00542 +50.5 0.00542 +50.799999 0.00542 +51.200001 0.00542 +52.099998 0.01084 +53.799999 0.00542 +54.25 0.01084 +54.933334 0.097561 +55.231818 0.119241 +55.85 0.01084 +56.299999 0.00542 +56.65 0.01084 +56.900002 0.02168 +57.33 0.054201 +58.950001 0.01084 +59.299999 0.00542 +62.099998 0.00542 +64.5 0.00542 +64.724998 0.02168 +65.699997 0.00542 +65.900002 0.00542 +67.055952 0.910569 +67.900002 0.00542 +68.266668 0.03252 +68.599998 0.01084 +68.956001 0.135501 +69.199997 0.081301 +69.699997 0.01626 +69.900002 0.00542 +70.400002 0.01626 +70.926924 0.140921 +71.400002 0.059621 +72.199997 0.00542 +74.900002 0.00542 +75.300003 0.00542 +75.699997 0.00542 +77.018988 0.856369 +79.034819 1.945799 +81.095902 3.96748 +82.099998 0.00542 +82.300003 0.03794 +83.114583 0.260163 +84 0.00542 +84.400002 0.04336 +85.170586 0.184282 +86.400002 0.01084 +87.199997 0.00542 +88.699997 0.00542 +89.350002 0.01084 +89.599998 0.00542 +89.800003 0.03252 +91.029887 2.883469 +93.080849 4.98103 +95.051377 4.525745 +96 0.02168 +96.400002 0.04878 +97.110458 0.829268 +98.133331 0.03252 +98.5 0.01626 +99.06923 0.140921 +99.400002 0.059621 +100.300003 0.00542 +101.599998 0.01084 +101.800003 0.01626 +103.054545 0.178862 +103.599998 0.02168 +105.069112 2.807588 +107.04346 15.414634 +109.099052 4.574526 +111.064077 0.558266 +112.300003 0.00542 +113.699997 0.00542 +114.099998 0.00542 +114.300003 0.00542 +114.549999 0.03252 +115.044446 0.195122 +115.699997 0.02168 +116.124998 0.02168 +116.400002 0.0271 +117.047143 0.758808 +119.139715 3.794038 +121.072477 100 +122.199997 0.0271 +123.041667 0.650407 +123.900002 0.01084 +125.1 0.417344 +126.5 0.01084 +126.699997 0.03794 +127.233332 0.03252 +127.658331 0.065041 +128.057145 0.151762 +129.258334 0.195122 +130.16667 0.097561 +131.153847 0.845528 +133.151573 5.170732 +135.088499 5.560976 +136.100006 0.01084 +136.300003 0.00542 +137.054546 0.119241 +137.600006 0.00542 +138.699997 0.01084 +138.924995 0.02168 +139.300003 0.02168 +139.5 0.01084 +140.600006 0.01084 +141 0.102981 +141.300003 0.03794 +141.800003 0.02168 +142.174999 0.02168 +143.187837 0.401084 +144.013044 0.249322 +145.097163 5.349593 +147.106405 94.097561 +149.140219 0.498645 +151.131235 9.04065 +152.399994 0.01084 +152.899994 0.03252 +153.214288 0.075881 +155.152272 0.476965 +155.699997 0.01626 +159.105452 11.929539 +161.111372 2.764228 +163.121917 0.791328 +164.399994 0.02168 +165.125399 0.341463 +166 0.01084 +166.199997 0.00542 +166.399994 0.00542 +167.025002 0.086721 +167.899994 0.03252 +169.167647 0.368564 +171.066075 23.837398 +173.134173 34.861789 +175.091011 0.96477 +175.800003 0.00542 +176.100006 0.00542 +176.300003 0.01084 +176.5 0.00542 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+220.050003 0.04336 +220.424995 0.02168 +221.100006 0.04878 +221.316668 0.03252 +222.199997 0.01084 +223.226088 0.249322 +225.223372 3.663957 +226.286441 0.319783 +227.214724 1.766938 +228.100006 0.0271 +229.020691 0.157182 +230.399994 0.00542 +231.199997 0.00542 +232.399994 0.00542 +233.800003 0.00542 +234.100006 0.01084 +234.466665 0.03252 +235.100006 0.0271 +235.5 0.01084 +235.699997 0.00542 +236.800003 0.01626 +237.150002 0.065041 +237.399994 0.03252 +238.134782 0.124661 +239.313914 1.246612 +239.949997 0.02168 +240.5 0.01626 +241 0.113821 +241.325001 0.108401 +241.600006 0.070461 +242.112 0.135501 +243.304168 0.260163 +245.199997 0.00542 +246.899994 0.00542 +247.300003 0.01626 +247.600006 0.01084 +248.25 0.01084 +249.100006 0.059621 +249.424995 0.065041 +250.150002 0.01084 +250.399994 0.01084 +251.200002 0.01626 +252.062499 0.260163 +253 0.0271 +253.199997 0.03252 +253.399994 0.01626 +253.650002 0.01084 +255.100006 0.02168 +255.5 0.00542 +255.849998 0.02168 +256.200012 0.0271 +257.268967 0.314363 +258 0.00542 +258.600006 0.00542 +264 0.00542 +265.299988 0.03794 +267.254733 19.468835 +269.5 0.01084 +270.12728 0.238482 +282.799988 0.00542 +283 0.01084 +283.399994 0.00542 +283.899994 0.00542 +284.100006 0.02168 +285.233453 5.99458 +286.650009 0.01084 + +# SampleName = 24-Ethylcoprostanol +# InChI = InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 +# InChIKey = LGJMUZUPVCAVPU-RMEUMSAISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 399.500000 +# NumPeaks = 302 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000101110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.900002 0.073584 +39.299999 0.036792 +39.900002 0.036792 +40.400002 0.073584 +41.176667 1.103753 +41.599998 0.036792 +41.900002 0.073584 +43.1 6.364974 +45.074126 10.522443 +46.299999 0.073584 +47 0.036792 +50.599998 0.036792 +50.900002 0.036792 +52.85 0.147167 +53.35 0.147167 +53.599998 0.036792 +55.045641 14.348786 +56 0.331126 +57.126331 24.871229 +58.200001 0.036792 +58.450001 0.073584 +58.700001 0.110375 +58.900002 0.110375 +59.099998 0.147167 +59.5 0.036792 +63.099998 0.036792 +64.400002 0.073584 +64.800003 0.036792 +65.016666 0.220751 +65.400002 0.183959 +65.900002 0.110375 +67.115458 30.941869 +69.059222 40.691685 +71.102041 14.422369 +71.800003 0.183959 +72.199997 0.036792 +72.400002 0.073584 +73.099998 0.036792 +75.300003 0.073584 +75.900002 0.036792 +76.300003 0.036792 +77.022222 0.662252 +77.650001 0.294334 +79.043549 13.686534 +81.096562 89.882266 +82 0.662252 +83.107238 27.446652 +84 0.147167 +84.199997 0.220751 +85.071653 4.672553 +86.300003 0.036792 +89 0.036792 +89.199997 0.073584 +89.900002 0.073584 +90.099998 0.036792 +91.011667 4.415011 +93.075483 32.413539 +95.050331 100 +95.900002 0.183959 +96.174997 0.588668 +97.085897 8.609272 +97.900002 0.036792 +98.300003 0.036792 +98.97027 2.72259 +100.900002 0.147167 +101.099998 0.220751 +103.049999 0.073584 +103.450001 0.073584 +103.699997 0.036792 +105.097184 5.22443 +107.039723 31.861663 +109.095992 55.077263 +110.366669 0.220751 +111.264287 1.545254 +112 0.036792 +114.800003 0.036792 +115 0.073584 +116.599998 0.036792 +116.800003 0.036792 +117.300003 0.036792 +117.525 0.147167 +117.900002 0.220751 +119.124529 3.899926 +120.300003 0.588668 +121.112289 23.951435 +123.078351 14.275202 +124.275002 0.147167 +124.744445 0.331126 +125.549999 0.073584 +126.199997 0.036792 +128 0.036792 +129.800003 0.036792 +131.199997 0.110375 +131.399994 0.073584 +131.800003 0.036792 +133.065882 6.254599 +133.974998 0.294334 +135.082079 20.529801 +135.800003 0.036792 +136.100006 0.147167 +137.143207 2.980132 +138 0.073584 +141.699997 0.036792 +142.100006 0.036792 +143.050003 0.073584 +143.399994 0.036792 +143.800003 0.073584 +144.199997 0.036792 +145.077273 0.809419 +146.100006 0.183959 +147.113636 6.47535 +149.179825 12.582781 +150.174999 0.147167 +150.5 0.036792 +150.699997 0.110375 +151.278573 0.515085 +154.899994 0.036792 +155.100006 0.036792 +155.399994 0.036792 +157.100001 0.110375 +157.899994 0.073584 +158.399994 0.036792 +158.928569 0.257542 +159.212498 0.294334 +159.849998 0.220751 +160.100006 0.257542 +160.300003 0.036792 +161.180209 3.532009 +161.900002 0.147167 +162.199997 0.110375 +163.127025 5.44518 +164 0.036792 +164.399994 0.036792 +165.100006 0.073584 +165.5 0.147167 +170.849998 0.073584 +171.300003 0.073584 +173.050003 0.147167 +173.300003 0.147167 +173.600006 0.036792 +173.800003 0.110375 +174 0.110375 +174.988236 1.25092 +175.419995 0.367918 +175.899994 0.036792 +176.199997 0.073584 +177.258335 0.883002 +178.300003 0.036792 +178.600006 0.036792 +179.100001 0.220751 +179.600006 0.036792 +181.199997 0.036792 +185.949997 0.073584 +186.933329 0.220751 +187.199997 0.147167 +187.5 0.110375 +187.899994 0.036792 +188.100006 0.036792 +189.086363 3.237675 +190 0.183959 +190.5 0.036792 +191 0.404709 +193.199997 0.110375 +193.5 0.036792 +198.899994 0.073584 +199.199997 0.036792 +200 0.036792 +200.899994 0.147167 +201.399994 0.036792 +201.700002 0.110375 +202.100006 0.036792 +202.349998 0.147167 +202.600006 0.036792 +203.118186 0.809419 +203.899994 0.073584 +204.100006 0.036792 +204.300003 0.036792 +205.083338 0.220751 +205.399994 0.073584 +205.699997 0.036792 +206.600006 0.073584 +206.899994 0.073584 +207.300003 0.036792 +207.5 0.036792 +209 0.036792 +212.800003 0.036792 +213.300003 0.073584 +214.899994 0.183959 +215.399994 0.110375 +215.699997 0.110375 +216 0.183959 +216.300003 0.183959 +217.173334 0.551876 +217.800003 0.073584 +218.199997 0.036792 +218.600006 0.036792 +219 0.110375 +219.399994 0.073584 +220.899994 0.073584 +221.399994 0.036792 +221.600006 0.036792 +227.399994 0.036792 +229 0.036792 +229.399994 0.073584 +230 0.110375 +230.300003 0.036792 +230.5 0.036792 +230.699997 0.036792 +231.100006 0.036792 +231.399994 0.110375 +232.300003 0.036792 +232.899994 0.073584 +233.25 0.073584 +233.5 0.183959 +235.199997 0.036792 +235.424995 0.147167 +239.199997 0.036792 +240.300003 0.036792 +241.100006 0.036792 +242.699997 0.036792 +243.300003 0.073584 +244.600006 0.036792 +245.100006 0.073584 +245.349998 0.147167 +245.699997 0.036792 +247 0.036792 +247.199997 0.110375 +247.600006 0.073584 +248 0.036792 +252.199997 0.036792 +256.600006 0.073584 +257 0.110375 +258.050003 0.073584 +258.299988 0.036792 +258.849991 0.073584 +259.100006 0.036792 +259.299988 0.110375 +259.600006 0.110375 +260 0.036792 +260.5 0.036792 +261.100006 0.073584 +261.5 0.110375 +261.700012 0.036792 +265.100006 0.073584 +266.399994 0.036792 +270.299988 0.036792 +271.100006 0.073584 +271.600006 0.073584 +271.799988 0.036792 +272.600006 0.036792 +273.100006 0.036792 +273.399994 0.147167 +274.799988 0.036792 +275.100006 0.073584 +275.299988 0.110375 +275.5 0.036792 +275.75 0.073584 +280.100006 0.036792 +283.299988 0.036792 +283.600006 0.036792 +285.299988 0.073584 +285.700012 0.073584 +285.899994 0.036792 +286.25 0.073584 +286.799988 0.036792 +287.299988 0.073584 +287.700012 0.036792 +287.899994 0.036792 +288.399994 0.036792 +289.100006 0.036792 +289.399994 0.073584 +299.200012 0.036792 +299.449997 0.073584 +301.200012 0.036792 +302.299988 0.036792 +303.600006 0.036792 +313.100006 0.036792 +315.5 0.036792 +317 0.036792 +322.700012 0.036792 +326.899994 0.036792 +328.399994 0.036792 +328.700012 0.036792 +329.600006 0.036792 +331.299988 0.073584 +337 0.073584 +341 0.036792 +341.399994 0.073584 +342.050003 0.073584 +355.799988 0.073584 +356.5 0.036792 +357.899994 0.036792 +370.5 0.036792 +371.100006 0.036792 +381.100006 0.036792 +384.100006 0.036792 +384.5 0.036792 +384.700012 0.036792 +384.899994 0.036792 +399 0.110375 +399.200012 0.073584 +399.5 0.110375 + +# SampleName = Testosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m0/s1 +# InChIKey = MUMGGOZAMZWBJJ-YDJBNQETSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 83.79386400002886 +# MSLevel = MS2 +# IonizedPrecursorMass = 289.300000 +# NumPeaks = 278 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001100001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +31 0.001514 +31.299999 0.001514 +38.5 0.003028 +38.97 0.015139 +39.225 0.006055 +40.016666 0.009083 +41.061088 0.361814 +41.75 0.003028 +43.042014 0.871987 +44.599998 0.003028 +45 0.007569 +49.799999 0.001514 +50.200001 0.003028 +50.400002 0.001514 +50.799999 0.009083 +51 0.010597 +51.333334 0.018166 +51.799999 0.003028 +52.099998 0.006055 +52.299999 0.004542 +53.012088 0.137762 +53.900002 0.022708 +55.047051 2.207218 +57.082313 0.445077 +57.900002 0.001514 +58.450001 0.003028 +58.942857 0.010597 +60.400002 0.001514 +60.799999 0.001514 +62.099998 0.003028 +63.099998 0.001514 +64 0.004542 +65.044319 0.266441 +67.081504 4.026886 +69.082655 3.945137 +70.450001 0.024222 +71.091667 0.163498 +71.699997 0.001514 +72.199997 0.003028 +72.400002 0.004542 +72.950001 0.012111 +73.300003 0.004542 +73.699997 0.003028 +74.199997 0.003028 +74.5 0.001514 +77.055987 2.301078 +79.021444 19.66816 +81.090918 19.368415 +83.061692 6.228049 +84.099998 0.013625 +85.064999 0.121109 +85.800003 0.006055 +87.900002 0.001514 +88.433334 0.009083 +88.800003 0.006055 +91.046754 7.648056 +93.075171 8.633584 +95.073912 7.473961 +97.073374 100 +99.099998 0.010597 +99.400002 0.015139 +99.699997 0.001514 +100.400002 0.001514 +100.800003 0.001514 +101.099998 0.001514 +101.300003 0.001514 +101.850002 0.009083 +103.176923 0.275524 +105.027505 8.641153 +107.081463 5.194078 +109.053079 90.906201 +111.08913 0.278552 +112 0.003028 +112.199997 0.003028 +112.400002 0.001514 +113.074999 0.006055 +113.599998 0.006055 +113.900002 0.009083 +115.046875 0.242219 +117.066105 1.438174 +119.054491 4.061705 +121.084833 2.575088 +123.033436 9.326935 +124.199997 0.004542 +124.599998 0.004542 +125.088234 0.025736 +125.699997 0.001514 +126.099998 0.003028 +126.5 0.013625 +126.995918 0.074179 +128.127478 0.47384 +129.060647 1.123289 +131.09349 1.999818 +133.120316 1.535061 +135.090271 0.560131 +136.100006 0.012111 +137.057692 0.236163 +137.899994 0.001514 +138.300003 0.001514 +138.600006 0.001514 +139.100006 0.003028 +139.699997 0.003028 +141.149999 0.311857 +142.056609 0.526826 +143.066356 1.133886 +145.074857 1.842376 +147.118422 1.035485 +149.08984 0.566186 +149.899994 0.003028 +150.25 0.003028 +150.921424 0.021194 +151.5 0.001514 +151.899998 0.012111 +152.300003 0.006055 +153.12 0.090832 +153.800003 0.037847 +155.049383 0.613116 +156.061818 0.333051 +157.103965 1.221691 +159.101241 1.220177 +159.938459 0.039361 +161.098927 0.564672 +163.144119 0.308829 +163.950001 0.006055 +164.699997 0.007569 +165.112501 0.024222 +165.800003 0.012111 +166.216665 0.009083 +167.172727 0.149873 +169.07035 0.561645 +171.084173 0.631283 +172.100006 0.030277 +173.171323 0.411772 +174.100001 0.036333 +175.162301 0.381494 +175.937503 0.024222 +176.310002 0.015139 +177.1352 0.189233 +178.550003 0.006055 +179 0.006055 +179.199997 0.009083 +179.437496 0.012111 +180.266668 0.009083 +181.096719 0.092346 +182.233654 0.157442 +183.138096 0.381494 +185.103333 0.363328 +187.210965 0.345162 +188.300003 0.007569 +189.108277 0.219511 +190 0.021194 +190.343475 0.034819 +190.82857 0.010597 +191.228572 0.010597 +192.100006 0.012111 +192.600001 0.004542 +192.949997 0.003028 +193.199997 0.001514 +193.449997 0.006055 +194.333333 0.009083 +195.100006 0.028763 +195.368179 0.033305 +196.199997 0.030277 +197.099053 0.319426 +199.18125 0.193775 +201.136584 0.248274 +202.111113 0.095374 +203.097778 0.136248 +204.219998 0.015139 +204.899994 0.025736 +205.130003 0.030277 +205.699997 0.001514 +205.899994 0.003028 +206.700002 0.004542 +207.199997 0.003028 +207.5 0.003028 +208.25 0.006055 +209.228572 0.074179 +210.300003 0.015139 +211.172725 0.183178 +212.100006 0.015139 +213.138954 0.260385 +214.042858 0.021194 +215.126314 0.172581 +216.090005 0.015139 +217.23421 0.057527 +218.100001 0.08629 +218.699997 0.004542 +219.266668 0.009083 +220.199997 0.001514 +220.899994 0.001514 +221.199997 0.001514 +221.600006 0.001514 +222.300003 0.001514 +223.131577 0.08629 +224.400002 0.018166 +225.234288 0.052985 +225.5 0.013625 +225.699997 0.007569 +226.199997 0.003028 +226.5 0.001514 +227.213335 0.090832 +227.800003 0.016653 +228.288233 0.025736 +229.315002 0.030277 +230.100006 0.015139 +230.800003 0.024222 +231.167744 0.09386 +232 0.009083 +232.199997 0.001514 +232.474998 0.006055 +232.855555 0.013625 +233.37 0.030277 +235.100006 0.001514 +236.049995 0.006055 +236.949997 0.009083 +237.5 0.006055 +237.899994 0.013625 +238.373331 0.045416 +238.949997 0.003028 +239.199997 0.004542 +239.5 0.001514 +240.100006 0.003028 +240.399994 0.001514 +240.800003 0.003028 +241.199997 0.003028 +241.533335 0.009083 +242.100006 0.003028 +242.399994 0.006055 +243.364707 0.025736 +244 0.009083 +244.400002 0.006055 +245.135087 0.08629 +246.086366 0.06661 +246.625004 0.012111 +247.5 0.001514 +249.5 0.001514 +250.5 0.003028 +250.899994 0.006055 +251.2 0.007569 +251.600006 0.001514 +252.300003 0.001514 +253.426466 0.051471 +254.199997 0.003028 +255.199997 0.004542 +255.600006 0.001514 +256 0.010597 +256.459998 0.015139 +257 0.006055 +257.200012 0.010597 +257.675011 0.006055 +257.899994 0.006055 +258.25 0.003028 +259 0.007569 +259.200012 0.007569 +259.5 0.007569 +259.799988 0.001514 +260.2 0.007569 +261.015386 0.01968 +261.383326 0.018166 +268.899994 0.001514 +270.100006 0.001514 +270.299988 0.001514 +271.193331 0.045416 +271.949997 0.003028 +272.600006 0.001514 +272.799988 0.004542 +273.100006 0.006055 +273.474998 0.006055 +274.125008 0.006055 +274.399994 0.006055 +287.600006 0.001514 +287.799988 0.001514 +288.100006 0.001514 +288.75 0.006055 +289.207696 0.039361 +289.799988 0.001514 +290 0.001514 + +# SampleName = Dehydroepiandrosterone +# InChI = InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 +# InChIKey = FMGSKLZLMKYGDP-IHFGAHDLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 271.300000 +# NumPeaks = 226 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000000100000000000001000001001010011001000100110100000001111001000000100010101011010110101100111000000000000000000000000000 +39 0.003709 +40.099998 0.003709 +40.400002 0.001854 +41.25 0.007418 +42.400002 0.001854 +42.799999 0.001854 +43.033333 0.011126 +43.5 0.001854 +44 0.001854 +44.200001 0.001854 +45.299999 0.003709 +53.299999 0.001854 +54.599998 0.003709 +55.06875 0.02967 +55.599998 0.003709 +56.75 0.003709 +57.2 0.009272 +59 0.001854 +64.5 0.003709 +64.900002 0.003709 +65.199997 0.001854 +65.699997 0.001854 +67.095714 0.129808 +68 0.001854 +68.5 0.005563 +69.141668 0.044505 +69.800003 0.003709 +71.061539 0.048214 +74.699997 0.001854 +76.5 0.003709 +76.866666 0.011126 +77.300003 0.005563 +77.5 0.001854 +77.800003 0.001854 +78 0.005563 +78.5 0.014835 +79.048889 0.166895 +79.870002 0.037088 +81.094038 2.052813 +82.199997 0.012981 +83.094649 0.554464 +84.049999 0.003709 +84.483334 0.011126 +85.072478 0.202129 +87 0.001854 +89.099998 0.001854 +89.5 0.001854 +89.900002 0.003709 +90.099998 0.001854 +91.032692 0.192857 +93.079755 0.604532 +94.293753 0.02967 +95.040681 0.925342 +97.078516 2.623966 +97.800003 0.005563 +98.224998 0.007418 +98.958334 0.066758 +102.199997 0.001854 +102.599998 0.001854 +103 0.001854 +103.5 0.003709 +104.199997 0.014835 +105.030594 0.812224 +107.012537 1.257278 +109.068489 1.153432 +111.123684 0.140934 +112.099998 0.001854 +112.400002 0.001854 +113 0.007418 +114.599998 0.001854 +115 0.003709 +115.199997 0.005563 +115.400002 0.005563 +115.900002 0.005563 +116.099998 0.001854 +117.087628 0.179876 +117.97 0.018544 +119.046753 0.571153 +120.265001 0.037088 +121.073709 1.579943 +123.030882 0.378296 +123.800003 0.005563 +125.077966 0.218818 +126.800003 0.001854 +127.099998 0.005563 +127.5 0.007418 +128.083336 0.022253 +129.081255 0.089011 +131.097126 0.903089 +132 0.014835 +133.131484 1.23688 +135.080803 1.294366 +135.800003 0.007418 +137.063978 0.689834 +138.100006 0.001854 +138.300003 0.001854 +138.699997 0.007418 +138.949997 0.014835 +139.328572 0.025962 +139.800003 0.007418 +140.5 0.009272 +141.05 0.066758 +143.066666 0.645329 +145.085788 2.165931 +147.117043 2.132552 +147.800003 0.024107 +149.111448 1.101509 +150 0.007418 +151.102162 0.343063 +152.5 0.001854 +153.100006 0.012981 +153.300003 0.003709 +153.5 0.005563 +153.699997 0.001854 +153.899994 0.003709 +155.052657 0.383859 +157.116487 2.586878 +158.199997 0.042651 +159.128155 3.438045 +161.101871 2.379186 +162.399994 0.014835 +163.078595 0.554464 +164.199997 0.001854 +165.186206 0.053777 +165.800003 0.001854 +166.699997 0.007418 +167.300003 0.005563 +167.866664 0.011126 +168.100006 0.011126 +168.399994 0.012981 +169.133802 0.526648 +171.083368 3.5456 +172.242859 0.025962 +173.163484 1.553981 +175.142357 4.71943 +176 0.011126 +176.199997 0.001854 +177.185251 0.402403 +179.1 0.018544 +179.399994 0.01669 +179.800003 0.005563 +180.100006 0.001854 +180.399994 0.001854 +180.775002 0.007418 +181.100006 0.007418 +181.300003 0.001854 +183.160691 1.179394 +185.130913 1.583652 +187.19304 0.719505 +189.176168 2.458925 +190.199997 0.003709 +191.166665 0.178022 +193.100006 0.001854 +193.300003 0.005563 +193.600006 0.001854 +194.100006 0.001854 +194.5 0.001854 +194.899994 0.014835 +195.100006 0.012981 +195.300003 0.018544 +197.181621 5.650336 +198.034614 0.096428 +199.161627 0.637911 +200.32143 0.025962 +201.162128 0.558172 +201.899994 0.005563 +202.100006 0.007418 +202.399994 0.009272 +203.185881 0.315247 +204.399994 0.001854 +205.289286 0.103846 +206 0.001854 +206.899999 0.005563 +207.800003 0.001854 +208.300003 0.001854 +209.216665 0.066758 +211.171184 3.037496 +213.209934 21.765011 +215.180644 1.034751 +216.199997 0.003709 +217.300003 0.022253 +217.540002 0.018544 +221.100006 0.003709 +221.300003 0.005563 +221.899994 0.003709 +222.199997 0.005563 +222.399994 0.001854 +222.924995 0.022253 +223.199997 0.018544 +225.201883 0.984683 +227.243805 1.48166 +229.210704 0.65831 +230.399994 0.003709 +235.100006 0.003709 +235.424995 0.007418 +236 0.003709 +237.540002 0.009272 +238.285119 0.311538 +239.399994 0.020398 +239.600006 0.009272 +241.322223 0.066758 +242.5 0.022253 +243.317347 0.726922 +244.100006 0.003709 +247.100006 0.001854 +249.550003 0.003709 +249.899994 0.003709 +250.300003 0.001854 +250.5 0.003709 +250.899994 0.024107 +251.153573 0.051923 +253.291057 31.227979 +254.416662 0.011126 +255.071431 0.012981 +255.5 0.014835 +256.279938 0.591551 +261 0.001854 +266.100006 0.003709 +267.399994 0.001854 +267.799998 0.005563 +269.470586 0.031525 +271.292078 100 +272.700012 0.009272 +273.299988 0.001854 +273.5 0.001854 +279.5 0.001854 + +# SampleName = beta-Estradiol +# InChI = InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1 +# InChIKey = VOXZDWNPVJITMN-LESVLKBLSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 255.000000 +# NumPeaks = 229 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000110110100000001111011000000100011101001010010101101111000000000000000000000000000 +40.599998 0.002141 +41.200001 0.002141 +42.799999 0.006423 +43.099998 0.002141 +53.200001 0.004282 +54.299999 0.002141 +55.085714 0.029974 +56.800001 0.006423 +57.25 0.004282 +58 0.002141 +64.950001 0.004282 +65.25 0.004282 +65.699997 0.004282 +66.124998 0.008564 +67.091062 0.38324 +69.081901 0.473162 +69.900002 0.002141 +70.199997 0.002141 +70.850002 0.004282 +71.199999 0.006423 +71.5 0.004282 +74.900002 0.002141 +76.800003 0.002141 +77 0.006423 +77.5 0.004282 +78.350002 0.004282 +79.049999 0.025692 +79.699997 0.006423 +81.068027 0.629456 +81.900002 0.014987 +82.300003 0.002141 +82.900002 0.02141 +83.2 0.038538 +83.599998 0.002141 +84.850002 0.004282 +85.099998 0.002141 +87.300003 0.004282 +88.699997 0.002141 +90.199997 0.002141 +90.400002 0.002141 +90.815384 0.027833 +91.266667 0.038538 +91.85 0.008564 +92.375002 0.008564 +93.281818 0.070653 +95.049658 5.009956 +96 0.010705 +96.400002 0.004282 +97.102439 0.087781 +98.800003 0.002141 +99.199997 0.002141 +101 0.002141 +103 0.004282 +103.450001 0.004282 +104.300003 0.006423 +104.900002 0.040679 +106.03 0.02141 +107.027778 0.847839 +109.10815 7.198065 +111.102292 0.747211 +111.800003 0.002141 +112.699997 0.002141 +114.700001 0.008564 +115 0.008564 +115.599998 0.002141 +115.900002 0.002141 +116.300001 0.006423 +116.800003 0.002141 +117.300001 0.012846 +117.800003 0.002141 +118 0.006423 +119.033333 0.012846 +119.549999 0.012846 +121.077778 0.366112 +121.699997 0.002141 +121.900002 0.006423 +123.04391 0.667994 +124.900002 0.002141 +127.174997 0.008564 +127.450001 0.004282 +128 0.004282 +128.300003 0.002141 +128.960001 0.02141 +129.383329 0.012846 +130.066671 0.025692 +130.300003 0.012846 +133.092442 32.179331 +135.11154 1.280322 +137.399994 0.002141 +138.899994 0.004282 +139.300003 0.002141 +139.5 0.002141 +139.899994 0.002141 +140.199997 0.006423 +141.052477 0.216242 +141.899994 0.004282 +142.100006 0.002141 +142.650002 0.017128 +145.06784 5.352517 +147.113662 2.350825 +148 0.004282 +148.300003 0.002141 +149.145714 0.14987 +149.800003 0.002141 +151.449997 0.008564 +152.300003 0.004282 +152.899994 0.002141 +153.349998 0.004282 +153.699997 0.002141 +154.199997 0.002141 +154.800003 0.010705 +155.300003 0.014987 +159.099803 100 +161.068254 0.674417 +161.899994 0.004282 +163 0.004282 +163.399999 0.006423 +164.600006 0.002141 +164.800003 0.002141 +165 0.002141 +165.199997 0.002141 +165.399994 0.002141 +166.100006 0.002141 +166.699997 0.002141 +166.899994 0.006423 +167.200005 0.017128 +167.600006 0.002141 +167.899999 0.006423 +168.374996 0.008564 +168.600006 0.012846 +169.1 0.04282 +170 0.006423 +170.399994 0.006423 +171.018366 0.104909 +173.127887 3.485559 +174.550003 0.004282 +174.800003 0.004282 +175.219998 0.02141 +176.800003 0.002141 +177 0.002141 +177.25 0.004282 +178.5 0.004282 +179.299998 0.006423 +180.300003 0.002141 +181.100006 0.02141 +181.699997 0.002141 +182.150002 0.004282 +182.5 0.002141 +183.050003 0.008564 +183.300003 0.012846 +183.900002 0.008564 +185.12376 0.603764 +185.899994 0.004282 +186.800003 0.029974 +187 0.044961 +188.899994 0.002141 +191 0.002141 +192.100006 0.002141 +192.5 0.002141 +193 0.002141 +193.300003 0.004282 +193.5 0.002141 +193.899994 0.002141 +194.199997 0.002141 +194.600006 0.004282 +195.07174 0.098486 +195.5 0.010705 +195.899994 0.004282 +196.300003 0.010705 +196.600006 0.006423 +197.062504 0.017128 +197.3375 0.017128 +197.974998 0.017128 +199.172118 1.597191 +200.450005 0.008564 +201.399994 0.006423 +204.800003 0.002141 +205.100006 0.006423 +206.899994 0.004282 +207.100006 0.002141 +207.300003 0.002141 +207.600006 0.002141 +208.199997 0.002141 +209.450001 0.017128 +210.100006 0.002141 +210.5 0.004282 +211.100006 0.027833 +213.155883 0.436765 +213.899994 0.004282 +214.100006 0.004282 +217.699997 0.002141 +219.199997 0.004282 +219.5 0.004282 +221.300003 0.002141 +221.800003 0.004282 +222.100006 0.002141 +223.208065 0.265485 +224.300003 0.002141 +224.5 0.002141 +224.999995 0.012846 +225.650002 0.004282 +226.042858 0.014987 +226.412495 0.017128 +226.800003 0.036397 +227.213636 0.188409 +236.94 0.04282 +237.300003 0.014987 +237.5 0.014987 +237.800003 0.002141 +238.100006 0.004282 +238.699997 0.002141 +239.100006 0.002141 +240 0.014987 +240.374996 0.008564 +240.600006 0.004282 +241.100006 0.002141 +241.600006 0.002141 +250 0.002141 +250.399994 0.002141 +250.699997 0.002141 +251.300003 0.002141 +251.699997 0.004282 +252.300003 0.004282 +252.939999 0.02141 +255.273998 88.252296 +257 0.002141 +258.550003 0.004282 +273.600006 0.002141 +278.299988 0.002141 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.01262800003587472 +# MSLevel = MS2 +# IonizedPrecursorMass = 243.0809 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +97.0408 0.105723 +111.0454 0.10094 +120.0821 0.252582 +122.0976 0.504637 +156.0855 1.17148 +165.1037 1.298705 +166.0875 7.891914 +191.0829 0.21443 +197.0935 0.730471 +199.0914 3.435237 +200.0751 19.272932 +209.0933 3.441378 +225.0706 0.148705 +243.081 100 + +# SampleName = Citramalic acid +# InChI = InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) +# InChIKey = XFTRTWQBIOMVPK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.00264400000560272 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.0299 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000001000001000000000000000011000000000000010000000100100000001001000011000100110000010000010110101100010000000000000000000000000000 +85.0295 10.426199 +87.0087 16.433853 +101.0245 0.326757 +103.0401 2.742075 +129.0193 6.871404 +147.0298 100 + +# SampleName = DL-Cystathionine +# InChI = InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H +# InChIKey = ILRYLPWNYFXEMH-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.003927999955521955 +# MSLevel = MS2 +# IonizedPrecursorMass = 223.0747 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +88.0212 95.484167 +90.0369 0.393239 +102.0547 1.079275 +116.0288 0.124634 +116.0488 0.142136 +116.069 0.280886 +116.0849 0.198 +116.1184 0.100552 +134.0266 100 +136.0421 0.248997 +160.0414 0.208676 +223.0737 0.407397 +225.0424 0.455503 + +# SampleName = DL-Cystathionine +# InChI = InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H +# InChIKey = ILRYLPWNYFXEMH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.048072000026877504 +# MSLevel = MS2 +# IonizedPrecursorMass = 221.0602 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000001001010101100010000000010000001100000100011001001010000101110100011100101111111010010000000000000000000000000000 +86.0249 3.457093 +100.0406 0.162493 +120.0125 61.783171 +134.0282 100 +148.955 0.772117 +203.0495 0.119293 +221.0601 98.128148 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0034840000466829224 +# MSLevel = MS2 +# IonizedPrecursorMass = 244.0928 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +106.0162 2.004111 +112.0504 100 + +# SampleName = Cytidine +# InChI = InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = UHDGCWIWMRVCDJ-XVFCMESISA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.044515999974237275 +# MSLevel = MS2 +# IonizedPrecursorMass = 242.0782 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000110000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101111011111010111000000000000000000000000000 +81.0459 12.893225 +82.0299 0.175128 +84.0088 0.138558 +85.0168 0.157249 +85.0295 0.189756 +91.0302 8.305364 +94.0297 0.130838 +95.0252 1.442874 +101.0245 0.396983 +107.0249 0.105239 +108.0332 0.575768 +109.0408 100 +110.0359 11.164295 +121.0408 0.257206 +126.0673 0.428677 +139.0515 0.151967 +152.0467 23.17091 +181.0624 0.103614 +182.0571 0.584707 +199.0724 0.997538 +242.0781 64.105711 + +# SampleName = ectoine +# InChI = InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 +# InChIKey = WQXNXVUDBPYKBA-YFKPBYRVSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.04844000000048254 +# MSLevel = MS2 +# IonizedPrecursorMass = 141.067 +# NumPeaks = 2 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000001000000000000000000001011010000000001100010010100010001001100010111111001000010000011100100001101101111111110111000000000000000000000000000 +86.0247 0.366426 +141.0668 100 + +# SampleName = (-)-epigallocatechin +# InChI = InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 +# InChIKey = XMOCLSLCDHWDHP-IUODEOHRSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 0.023212000030525815 +# MSLevel = MS2 +# IonizedPrecursorMass = 305.0667 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000000000011000000010010011000000110000000000011100011000010110011110001010010101001111000000000000000000000000000 +125.0245 24.068804 +137.0248 7.644935 +139.0403 5.156084 +165.0192 8.999788 +167.0353 5.69123 +179.0353 14.750478 +219.0659 6.829475 +221.0457 4.773837 +261.0767 11.021448 +288.0147 2.255256 +305.0667 100 + +# SampleName = Biotin +# InChI = InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +# InChIKey = YBJHBAHKTGYVGT-ZKWXMUAHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -0.03937199994652474 +# MSLevel = MS2 +# IonizedPrecursorMass = 245.0954 +# NumPeaks = 74 +# MolecularFingerPrint = 000000000000000000000000000000000001100000100000000000000000000000000000001011101010000101100001000010011100011100001111111001111011000011100110011101101111111010011000000000000000000000000000 +76.0216 0.54143 +79.0542 0.442052 +81.0699 0.497819 +82.0289 0.287514 +83.0493 0.167142 +85.0107 0.491514 +87.0266 0.120561 +91.0543 0.253667 +95.0853 0.250567 +97.0107 1.464656 +97.0396 7.132082 +98.0965 0.441517 +99.026 0.24369 +100.0216 0.377868 +101.042 0.333819 +102.0006 0.287869 +105.07 1.873879 +107.0855 0.515833 +108.0809 0.765253 +109.0639 0.175758 +111.0265 0.522994 +112.0212 0.243719 +113.0419 0.673146 +115.058 0.752328 +120.0811 0.253499 +121.0647 0.884609 +122.0966 0.554756 +123.0263 5.889972 +124.0757 0.150461 +125.0421 1.08006 +126.0011 0.141609 +131.0273 0.553024 +132.081 0.184917 +133.065 0.635575 +133.0889 0.332324 +137.0421 0.111656 +138.0005 0.227266 +138.037 0.402788 +139.0577 4.462397 +140.0523 0.143829 +141.0117 0.181204 +143.0274 1.178288 +143.0523 0.146266 +148.0756 0.135654 +150.0915 1.061459 +151.0865 1.124552 +153.1026 0.423852 +154.0682 0.221622 +156.0484 0.238638 +156.0843 0.959586 +162.0919 0.107048 +163.0858 0.296647 +164.053 0.383195 +165.1028 0.542671 +166.0687 7.400392 +167.0527 7.638178 +172.9873 0.127096 +173.0381 0.191281 +173.0549 0.101268 +173.1047 0.137111 +173.1236 0.108461 +175.0874 0.189822 +181.0975 0.33899 +182.0634 1.132887 +183.058 0.144256 +184.0792 7.601032 +185.0743 1.223844 +192.0481 2.229679 +193.0976 0.61182 +199.0901 9.094799 +209.0746 7.801973 +210.0585 0.789794 +227.0851 100 +245.0954 0.895933 + +# SampleName = Citrulline +# InChI = InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +# InChIKey = RHGKLRLOHDJJDR-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.03272400005016607 +# MSLevel = MS2 +# IonizedPrecursorMass = 176.103 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000100000000001000000000000000000000011000101000001100010000100010100011100001110011001000010000001100100011100101111111010010000000000000000000000000000 +86.0599 1.943268 +96.0443 0.745377 +97.076 0.725635 +113.0708 100 +114.0548 16.055823 +115.0864 11.532284 +116.0704 13.953538 +127.0615 0.298291 +133.0966 0.399133 +141.0655 2.052296 +142.0499 1.593398 +159.0763 55.967299 +176.1036 0.273262 + +# SampleName = Bilirubin +# InChI = InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- +# InChIKey = BPYKTIZUTYGOLE-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -56.2088719999565 +# MSLevel = MS2 +# IonizedPrecursorMass = 583.2 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000100000000001000010010000000000010000000001101010010000001110001001000010001011100011111111011111011000110111111011111100111111111011000000000000000000000000000 +213.2 3 +241.2 9 +253.2 9 +285.1 100 +286.1 4 +539.2 12 + +# SampleName = gamma-Glutamyltyrosine +# InChI = InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1 +# InChIKey = VVLXCWVSSLFQDS-QWRGUYRKSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 76.2377039999933 +# MSLevel = MS2 +# IonizedPrecursorMass = 311.2 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001000001000001110010000000010000011110001110011001110011000100110111011101110111111011111000000000000000000000000000 +91.2 0.1 +119.1 0.8 +123.1 0.6 +130.1 0.1 +136.1 8.6 +137.1 0.3 +147.1 1.6 +148.1 0.2 +150.2 0.1 +165.1 24.2 +166.1 0.7 +182.1 100 +183.1 2.6 +248.1 1.7 +265 0.3 +275.1 0.3 +293.1 1.8 +294.1 8 +295.2 0.4 + +# SampleName = (des-arg9)-Bradykinin +# InChI = InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/t29-,30-,31-,32-,33-,34?,35-/m0/s1 +# InChIKey = VCEHWDBVPZFHAG-VNXOULTMSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 453.0 +# NumPeaks = 77 +# MolecularFingerPrint = 000000000000000000000000100000000000000000100000000000000000000000000000001011100111100011110011100100010100111100001111111011011011000111110101111101101111111011111000000000000000000000000000 +157.2 0.1 +166.2 0.7 +167.3 0.2 +185.1 0.6 +194.3 0.3 +195.2 0.7 +217.2 0.2 +237.3 0.2 +254.2 13.1 +255.3 1.3 +263.2 60.5 +264.2 7.2 +265.3 0.2 +312.8 0.1 +315.3 0.4 +321.8 0.5 +327 0.3 +332.2 0.2 +333.3 0.3 +339.2 0.2 +347.4 0.7 +348 0.3 +348.5 0.1 +350.2 17.1 +351.2 2.9 +355.6 0.7 +356.5 2.3 +357.4 0.2 +361.4 13.3 +362.4 0.2 +370.4 34.7 +371.4 0.8 +372.3 0.2 +389.3 0.3 +408.4 0.8 +409.4 0.2 +421.2 0.2 +429.9 3 +430.9 0.1 +434.9 0.8 +435.5 0.4 +436 0.2 +437.9 0.5 +444 38 +444.8 1.2 +479.4 0.5 +486.3 0.2 +497.2 0.2 +505.5 0.2 +527.3 0.1 +554.2 0.2 +555.4 26.3 +556.3 6.7 +557.4 0.4 +574.4 0.5 +575.4 0.2 +592.4 0.3 +612.4 0.2 +613.8 0.3 +614.5 0.2 +624.4 2.9 +625.4 1.1 +633.4 0.5 +634.4 0.3 +642.4 100 +643.4 30.1 +644.4 1.6 +651.3 10.4 +652.3 3.6 +653.4 0.3 +657.6 0.1 +739.5 0.3 +744.4 0.4 +745.5 0.3 +748.5 0.2 +757.5 0.5 +758.5 0.3 + +# SampleName = Lysine +# InChI = InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +# InChIKey = KDXKERNSBIXSRK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 87.19631200000322 +# MSLevel = MS2 +# IonizedPrecursorMass = 147.2 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000101000001100010000100010000001100000100011001001010000001100100001100101111111010010000000000000000000000000000 +84.2 3 +101.2 0.3 +129.2 9.2 +130.1 100 +131 0.7 + +# SampleName = Aspartylphenylalanine +# InChI = InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 +# InChIKey = YZQCXOFQZKCETR-UWVGGRQHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = -13.197611999942183 +# MSLevel = MS2 +# IonizedPrecursorMass = 281.1 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000001100001000001110010100000010000011100001010011001000011000100110101010101100111111011111000000000000000000000000000 +120.2 1.4 +166.1 14.7 +167.2 0.1 +175.2 0.2 +200.2 0.2 +203 0.4 +217.1 1 +218.1 0.2 +221.1 5.9 +222.1 0.1 +228.2 0.2 +235.1 30.3 +236.2 0.3 +245.1 25.2 +246.1 19.9 +247.1 0.3 +263 100 +264.1 3.6 +265.1 0.2 + +# SampleName = Deoxycholate +# InChI = InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 +# InChIKey = KXGVEGMKQFWNSR-LLQZFEROSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 114.61623999997528 +# MSLevel = MS2 +# IonizedPrecursorMass = 391.4 +# NumPeaks = 38 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000000000000000000001100001000010011001000100110100001001111011000000111010111011010110101100111000000000000000000000000000 +243.3 0.5 +299.5 0.5 +310.2 0.2 +311.4 0.4 +312.3 0.2 +314.2 0.7 +317.4 0.7 +318.4 0.2 +319.4 0.5 +325.4 0.8 +326.3 1.4 +326.7 1.4 +327.3 28.5 +328.4 8.9 +329.3 26.7 +330.4 6.1 +337.4 0.4 +342.4 0.1 +343.4 5.4 +344.4 1.6 +345.3 100 +346.3 26.6 +347.3 47.5 +348.4 11.8 +353.3 0.4 +354.3 1.9 +355.3 31.7 +356.3 7.4 +362.4 0.3 +363.5 0.2 +364.4 0.8 +364.9 1.9 +365.5 0.2 +366 0.1 +371.3 0.4 +372.3 0.2 +373.3 2 +374.3 0.4 + +# SampleName = Ginsenoside-Rb1 +# InChI = InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 +# InChIKey = GZYPWOGIYAIIPV-JBDTYSNRSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 1107.593400 +# NumPeaks = 42 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000000001000001010100000100000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +323.0619 0.640072 +355.2612 0.684643 +357.2745 1.036828 +373.2699 4.481233 +375.2963 32.065449 +375.5756 1.168107 +376.2836 10.121316 +377.2909 3.423702 +383.1933 0.640072 +407.0865 0.640072 +441.3594 1.706127 +443.3602 0.913101 +459.3859 33.186549 +460.375 16.878116 +461.3859 3.413959 +537.3481 9.105434 +538.3509 2.85548 +539.3324 1.036828 +603.4169 1.953826 +604.4088 0.684643 +621.4425 29.987652 +621.9217 1.315703 +622.449 15.791602 +623.4324 5.106934 +765.4612 4.302461 +766.4719 2.460915 +767.4832 1.563402 +783.4856 54.829887 +784.4811 23.979064 +784.7234 1.036828 +785.4773 8.327995 +786.5011 2.998205 +787.4715 1.191732 +945.5471 100 +945.8131 1.582156 +946.0791 2.18131 +946.5521 52.937924 +946.8182 1.687373 +947.1731 1.079208 +947.528 18.106381 +948.5636 4.632726 +1226.1808 0.541431 + +# SampleName = Saikosaponin C +# InChI = InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1 +# InChIKey = VJEMOEYSQDKAQF-JDRYWMLESA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 925.515300 +# NumPeaks = 154 +# MolecularFingerPrint = 000000000000000000100000000000000000000000000000000011001000000001000001010100000110000011100001011010011001100100110101001001111011000011111010111011011010101100111000000000000000000000000000 +146.6939 1.324607 +154.8105 1.324607 +157.5003 1.324607 +162.5571 1.324607 +164.9179 1.324607 +167.8929 1.324607 +177.1821 1.324607 +181.8167 1.324607 +183.5832 1.324607 +213.12 1.324607 +217.7462 1.324607 +224.9514 1.324607 +236.7474 1.324607 +253.3521 1.324607 +271.4052 1.324607 +275.5528 1.324607 +307.3504 1.324607 +310.0517 1.324607 +318.5011 1.324607 +327.3421 1.324607 +345.3158 1.324607 +349.6327 1.324607 +355.6961 1.324607 +392.3136 1.324607 +398.5237 1.324607 +421.0868 1.324607 +421.4615 1.324607 +434.6624 1.324607 +443.4614 1.324607 +447.0301 1.324607 +453.3301 3.860838 +454.3332 1.757052 +455.3579 9.702353 +456.3427 3.366059 +457.3491 1.324607 +457.7191 1.324607 +463.4936 1.324607 +490.5227 1.324607 +497.3569 1.324607 +497.9785 1.324607 +528.5189 1.324607 +536.8581 1.324607 +538.6408 1.324607 +561.4474 1.324607 +563.3617 1.324607 +590.9943 1.324607 +591.5551 1.324607 +599.3872 1.324607 +610.092 1.324607 +614.6578 1.324607 +617.4006 58.853826 +617.6394 1.324607 +617.9021 1.757052 +618.0932 1.324607 +618.4039 55.166745 +618.7863 1.324607 +619.0492 1.324607 +619.4079 27.720118 +620.4128 4.257441 +622.1134 1.324607 +624.9929 1.324607 +648.5865 1.324607 +653.6869 1.324607 +658.3386 1.324607 +671.1723 1.324607 +689.0147 1.324607 +708.1136 1.324607 +718.5851 1.324607 +722.0152 1.324607 +727.2664 1.324607 +745.2051 1.324607 +745.4412 2.969456 +755.6558 1.757052 +761.4519 11.794452 +762.4334 4.294063 +763.4685 63.912264 +763.9997 1.324607 +764.2122 1.324607 +764.4513 36.668225 +765.0625 1.757052 +765.4612 14.748325 +766.4719 7.152096 +767.1904 1.324607 +779.4561 100 +779.7244 1.757052 +779.8854 1.757052 +780.2343 1.757052 +780.4491 50.977871 +780.8787 1.757052 +781.4695 29.578463 +782.4638 9.157706 +782.7326 1.324607 +788.6315 1.324607 +809.2746 1.324607 +809.9035 1.324607 +812.2571 1.324607 +843.0815 1.324607 +861.626 1.324607 +876.5841 1.324607 +877.9503 1.324607 +890.7528 1.324607 +897.3327 1.324607 +913.9321 1.324607 +928.8668 1.324607 +946.4338 1.324607 +956.7201 1.324607 +962.5845 1.324607 +971.0405 1.324607 +971.2801 1.324607 +972.2387 1.324607 +976.0778 1.324607 +986.1914 1.324607 +999.6662 1.324607 +1013.8137 1.324607 +1025.5971 1.324607 +1028.3995 1.324607 +1030.527 1.324607 +1032.5022 1.324607 +1064.3634 1.324607 +1070.7371 1.324607 +1100.3714 1.324607 +1112.9025 1.324607 +1113.4155 1.324607 +1130.5717 1.324607 +1138.3396 1.324607 +1170.5648 1.324607 +1173.6244 1.324607 +1184.9763 1.324607 +1188.154 1.324607 +1193.5593 1.324607 +1217.213 1.324607 +1221.1722 1.324607 +1223.7592 1.757052 +1256.5155 1.324607 +1258.6964 1.324607 +1267.1655 1.324607 +1267.8497 1.324607 +1282.2611 1.324607 +1291.3614 1.324607 +1309.276 1.324607 +1335.3784 1.324607 +1348.0499 1.324607 +1372.1482 1.324607 +1374.7123 1.324607 +1377.8495 1.324607 +1397.8968 1.324607 +1422.4348 1.324607 +1427.5495 1.324607 +1442.6568 1.324607 +1445.1398 1.324607 +1448.3563 1.324607 +1465.9636 1.324607 +1467.4357 1.324607 +1494.3567 1.324607 + +# SampleName = Liquiritin +# InChI = InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 +# InChIKey = DEMKZLAVQYISIA-ZRWXNEIDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 417.118600 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +135.0076 5.312036 +254.9645 0.534918 +255.0719 100 +255.2101 1.923632 +255.3483 2.527685 +255.5479 1.293662 +256.0705 18.662267 +257.071 2.900635 + +# SampleName = Baicalein-7-O-glucuronide +# InChI = InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H +# InChIKey = IKIIZLYTISPENI-ZFORQUDYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 447.089100 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000010000000011010001000000110000001001011100010000110110011110001010100101001111000000000000000000000000000 +169.0098 0.378861 +170.0608 0.546028 +207.0421 0.845476 +225.047 0.71046 +253.0413 2.886306 +271.0523 100 +271.3846 2.262898 +271.5588 1.153829 +272.0658 15.060518 +272.3988 0.448502 +337.0411 0.4449 + +# SampleName = Naringenin-7-O-glucoside +# InChI = InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 +# InChIKey = DLIKSSGEMUFQOK-SFTVRKLSSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 433.111600 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000000000100000011100000010010001000100110000001001011100011000011110011110001011110101001111000000000000000000000000000 +151.0013 6.880414 +152.0067 0.620564 +177.0219 3.304618 +270.9572 0.779839 +271.0679 100 +271.2103 2.024883 +271.3528 2.300786 +271.5428 1.153906 +271.7962 0.380967 +272.0656 20.534125 +273.0651 1.626882 +313.067 0.454575 + +# SampleName = Diosmetin +# InChI = InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 +# InChIKey = MBNGWHIJMBWFHU-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 299.055100 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010001000010000000001000100000000000010001000011010001000000110000000000011100010000010110011110001010100101101111000000000000000000000000000 +283.9308 1.220168 +284.0279 100 +284.1899 1.737994 +284.3357 2.391428 +284.5302 1.106334 +285.0329 14.146423 +286.0397 2.443329 + +# SampleName = Rutin +# InChI = InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +# InChIKey = IKGXIBQEEMLURG-NVPNHPEKSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 611.165400 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000000000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +211.0422 0.675965 +215.0397 0.451872 +219.0605 0.308256 +229.0426 2.390629 +257.0314 2.415234 +285.0409 0.909468 +303.0502 100 +303.2007 1.597194 +303.4016 2.391337 +303.569 1.37283 +303.7867 0.460073 +304.0547 14.129879 +304.3732 0.406408 +315.0443 1.811067 +327.0453 0.726612 +345.0656 1.045006 +346.0481 0.468171 +369.0686 1.401703 +393.0589 0.475624 +447.0974 0.334131 +449.1114 0.914922 +465.1163 5.099901 +466.1117 1.257713 + +# SampleName = Fukugetin +# InChI = InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1 +# InChIKey = GFWPWSNIXRDQJC-PXJZQJOASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 557.560900 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000100000000000010000000011010001000000110000001000011100010000110110011110001010100101001111000000000000000000000000000 +171.0642 0.408089 +173.0558 0.394546 +203.0645 0.373413 +213.0436 0.423543 +214.0546 0.400799 +223.0323 2.821952 +229.0424 0.505701 +231.0683 1.691636 +235.0291 0.751468 +241.0484 4.904039 +245.0484 0.950679 +269.0455 2.929339 +271.051 0.948824 +285.0548 0.631956 +311.0453 0.889191 +314.0353 0.749146 +325.0285 1.039337 +327.0413 0.897218 +347.081 0.707234 +357.07 1.370674 +375.0872 4.586245 +381.0477 0.428184 +392.1004 0.502535 +403.0795 100 +403.2532 1.398906 +403.4269 2.367417 +403.6779 1.688222 +404.0834 26.967103 +404.4312 0.929027 +405.0885 17.705463 +405.4948 0.485059 +406.0949 7.193422 +431.081 68.569929 +431.4203 1.315356 +431.7197 0.832097 +432.0792 26.191633 +432.7187 0.429823 +433.0586 0.633213 +450.0605 0.685801 +451.06 2.485617 + +# SampleName = Icariin +# InChI = InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 +# InChIKey = TZJALUIVHRYQQB-XLRXWWTNSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 677.238600 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000010011001000010000000001010100000100000011101000011010001000100110010001001011100011000011111011110011011110101101111000000000000000000000000000 +243.0679 0.841178 +267.0801 0.662522 +301.0778 1.242937 +313.0668 79.226368 +313.2369 1.362954 +313.373 1.780589 +313.6112 1.510669 +314.0708 3.255417 +325.0647 0.663165 +361.0959 0.578999 +369.1384 100 +369.4708 2.718809 +369.711 1.109142 +370.1361 20.695289 +531.1744 16.400968 +531.5953 0.743325 +532.1937 5.372028 + +# SampleName = Scoparin +# InChI = InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 +# InChIKey = YXHFXGHAELQJGK-PGPONNFDSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 461.114200 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001000011100011000011110011110001011110101101111000000000000000000000000000 +298.0561 20.778954 +298.4046 0.555497 +299.0523 6.81978 +300.0669 0.65027 +313.0723 9.124074 +314.0763 2.608223 +326.0413 5.901616 +327.0485 1.377132 +341.0636 100 +341.2411 1.741904 +341.4009 2.279486 +341.614 1.239821 +341.8804 0.496222 +342.0759 14.728738 +371.0859 1.761573 + +# SampleName = Acacetin-7-O-neohesperidoside +# InChI = InChI=1/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 +# InChIKey = MLWDGPFGTFOLRJ-CUVHLRMHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 591.171200 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011101000011010001000100110000001001011100011000011110011110011011110101101111000000000000000000000000000 +211.0376 0.491149 +240.0447 1.158773 +267.0577 1.651385 +268.0322 100 +268.1896 1.721403 +268.3312 2.517802 +268.5359 1.31201 +269.04 21.781657 +269.3711 0.675789 +270.034 2.532398 +279.0617 0.562664 +281.0397 1.736543 +282.0556 0.529901 +283.057 86.609962 +283.2187 1.4711 +283.3643 1.995727 +283.5746 1.066198 +284.0603 21.852526 +285.0654 1.852628 +297.0655 0.786464 +305.0688 0.733049 +325.0744 2.161859 +367.0837 0.735022 +471.1293 0.630914 + +# SampleName = Prednisolone_Tebutate +# InChI = InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3 +# InChIKey = HUMXXHTVHHLNRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6650640000884778 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.27478 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001010100000000000011100001001010011001100100110100001001111011000101111010111011011110101100111000000000000000000000000000 +99.0801 1.01217 +279.1704 2.28949 +289.1608 2.37055 +307.1671 9.89608 +325.1786 19.65855 +405.2417 1.01722 +423.2524 9.16568 +441.2622 73.48575 +459.2719 100 + +# SampleName = 4mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = RGXLMLZPWKONOH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.747353 100 + +# SampleName = Tetracycline +# InChI = InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14- +# InChIKey = JYHCQVWYCGHXGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6682720000412701 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.16121 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000001000010000000000000000101000010010000000000001000001010100000001110011111010101010001001010110011000010001100010100100111111110111110111111111111000000000000000000000000000 +154.0505 7.08624 +337.0719 1.17505 +365.0672 1.53321 +392.115 2.11817 +410.1241 100 +427.1517 12.27156 +428.1356 12.37431 +445.1623 3.83486 + +# SampleName = 3mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = FUGOJSZHPNUCLK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.656516 16.739688 +218.746492 5.290241 +369.069631 100 +412.897786 14.305912 + +# SampleName = 4mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = RGXLMLZPWKONOH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +68.758002 25.181555 +118.623517 100 +363.96156 12.139154 + +# SampleName = 4mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = RGXLMLZPWKONOH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.702532 34.639963 +219.295297 47.044679 +276.702629 6.385422 +369.112553 100 +380.426031 4.768013 +412.891643 22.384928 + +# SampleName = 3mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = FUGOJSZHPNUCLK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +168.774302 25.928271 +395.119166 17.397458 +412.904574 100 + +# SampleName = Prednisolone_Tebutate +# InChI = InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3 +# InChIKey = HUMXXHTVHHLNRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6650640000884778 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.27478 +# NumPeaks = 137 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001010100000000000011100001001010011001100100110100001001111011000101111010111011011110101100111000000000000000000000000000 +57.0699 100 +67.0502 1.74559 +69.0305 1.3153 +71.0861 70.47276 +79.0602 2.91386 +81.0695 3.88502 +83.0495 1.30849 +91.0538 4.27885 +93.0718 7.8726 +95.0855 4.44311 +97.0652 3.22636 +99.0812 89.10256 +105.0717 8.51362 +107.0557 2.07091 +107.0697 1.60537 +107.086 4.64343 +109.0732 1.39623 +111.0828 1.70873 +116.0654 1.72115 +117.0693 3.07372 +119.0877 13.71394 +121.0659 34.55529 +123.0815 1.73357 +125.0583 2.53806 +129.0663 2.72917 +131.089 5.61699 +133.065 7.29567 +133.1042 4.38301 +135.0803 17.15545 +135.1133 1.98117 +137.0635 2.11458 +139.0748 2.63101 +142.0773 2.59415 +143.0876 5.04407 +145.0676 11.34615 +145.1026 4.95994 +147.0822 88.34135 +149.0936 3.8113 +151.1007 2.49559 +153.0678 1.73357 +155.0854 3.36859 +157.0988 4.25481 +158.0723 4.75962 +159.0818 10.61699 +161.0951 7.7524 +163.0724 1.83534 +163.1242 1.20473 +165.0845 7.00321 +166.0797 1.30849 +167.0896 2.15144 +169.1045 1.38381 +170.0788 1.81971 +171.0798 36.94311 +173.097 35.32853 +178.0891 1.30329 +179.077 1.29087 +181.0569 1.29087 +181.0996 3.38101 +182.0713 2.16386 +183.0794 3.34936 +183.1273 1.26963 +184.0904 2.0024 +185.1014 6.35016 +187.1076 4.0625 +190.0782 3.88502 +191.0908 2.6891 +192.0924 1.69311 +193.1059 2.0024 +194.0923 1.18189 +195.0825 7.01522 +195.1198 4.8758 +196.0858 3.33173 +197.0986 15.96554 +198.0996 1.377 +199.1118 6.15385 +203.0912 1.04688 +204.0906 2.15144 +205.0984 7.10737 +206.1045 4.6274 +207.1199 3.36498 +208.0882 10.61699 +209.0941 17.91266 +210.1057 11.19391 +211.1147 10.46074 +212.1376 1.58413 +213.1203 3.22115 +217.1124 1.29087 +219.1184 5.78526 +220.0811 1.74559 +221.0942 9.69151 +221.1402 1.51562 +222.1052 18.45353 +223.1133 21.91506 +224.121 9.95994 +225.1225 7.76442 +226.1299 4.69551 +227.1431 2.3129 +229.1005 1.377 +231.1286 1.30849 +232.1293 1.01162 +233.0925 2.125 +233.1088 1.10136 +233.144 1.51763 +234.1084 5.38862 +235.1147 8.96635 +236.1172 4.1226 +237.0813 1.24359 +237.1272 26.24599 +239.1419 34.23478 +245.0867 3.82893 +246.1093 4.60337 +247.112 6.87099 +248.1133 3.5617 +249.1289 8.44551 +251.1438 16.32612 +259.1119 7.88061 +260.1226 4.19071 +261.1368 4.27885 +261.1634 1.14343 +263.1397 5.15224 +264.1523 4.67548 +265.1555 9.41106 +266.1647 5.69311 +271.1474 1.30849 +272.1648 1.72115 +273.1192 2.42548 +274.137 9.11058 +277.1378 2.26402 +277.1595 2.73117 +279.1657 2.52043 +287.1386 2.09535 +289.1612 10.13221 +290.1591 1.30329 +292.1418 2.54487 +295.1628 1.13982 +307.1683 2.55729 +405.2547 2.09535 + +# SampleName = MEPROBAMATE +# InChI = InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13) +# InChIKey = NPPQSCRMBWNHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.666944000016656 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.13460 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000000001000000000011000000000000000101110101111110001001001010000001110100011010101011101110010000000000000000000000000000 +53.0398 1.71031 +55.0545 100 +57.0701 1.05635 +59.0488 3.80345 +62.0237 11.08552 +69.0702 10.94299 + +# SampleName = Tetracycline +# InChI = InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14- +# InChIKey = JYHCQVWYCGHXGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6682720000412701 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.16121 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000001000010000000000000000101000010010000000000001000001010100000001110011111010101010001001010110011000010001100010100100111111110111110111111111111000000000000000000000000000 +86.0604 4.8925 +98.0604 20.62068 +126.0553 15.30193 +154.0496 100 +172.0597 2.24341 +188.0826 2.02655 +201.0895 6.93027 +223.0743 1.01196 +226.0622 1.16882 +239.0686 1.54964 +241.0853 16.88166 +243.0714 2.48271 +251.0698 5.0215 +255.0674 1.03178 +257.0789 10.00748 +267.0642 14.3223 +269.0795 27.14526 +278.0573 1.29763 +279.0658 2.20976 +283.0626 1.06132 +291.0641 5.42531 +293.0785 4.57282 +296.1266 3.30155 +297.0749 5.98243 +306.0541 1.31445 +309.0762 2.13124 +314.1364 1.10619 +319.0605 5.10563 +321.0751 24.99533 +334.0423 2.72761 +337.0699 45.78426 +347.0568 3.42307 +349.0711 16.87418 +355.0814 3.69789 +364.1178 4.18957 +365.0657 16.0946 +377.0884 2.03029 +392.113 19.03159 +410.1233 95.60666 +428.1348 2.57244 + +# SampleName = Prednisone +# InChI = InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3 +# InChIKey = XOFYZVNMUHMLCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600680000588 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.18596 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +147.081 1.45661 +237.1268 1.47499 +265.1602 1.88371 +267.1401 2.57418 +277.1585 1.07183 +283.169 1.15648 +295.17 3.81018 +305.1544 3.07995 +313.1812 7.79393 +323.1658 6.4814 +341.1768 21.44934 +359.1874 100 + +# SampleName = Prednisone +# InChI = InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3 +# InChIKey = XOFYZVNMUHMLCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600680000588 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.18596 +# NumPeaks = 182 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +67.0538 3.23104 +69.034 1.67372 +69.0694 2.08524 +71.0505 1.53498 +73.0676 1.21987 +77.0367 1.52557 +79.0558 5.37272 +81.0713 6.91946 +83.0497 2.08054 +85.0661 1.38213 +91.0549 7.3251 +93.0715 14.94415 +95.0503 9.04174 +95.0869 11.35215 +97.066 3.25456 +99.0455 1.64021 +101.0614 1.85068 +103.0503 1.20811 +105.0708 8.57143 +107.0489 1.34098 +107.0872 15.24397 +109.067 10.77601 +109.1025 2.13169 +111.0457 2.107 +111.0812 5.30041 +115.0552 1.44797 +117.0715 5.9612 +119.087 10.0823 +121.0664 29.34156 +123.0817 5.69959 +125.0615 1.28219 +125.0995 2.30394 +128.0629 1.10053 +129.0726 3.50206 +131.0868 6.85479 +132.0595 1.57025 +133.0654 5.63962 +133.1033 2.38213 +135.0823 23.39212 +137.0618 3.17872 +137.0947 1.70606 +139.0758 3.40741 +141.0692 3.40329 +143.0865 2.39859 +144.0598 1.28748 +145.0666 11.74015 +145.1036 2.06173 +146.0745 3.72428 +147.0821 100 +149.098 1.28807 +153.0824 6.28454 +155.0884 3.17049 +157.0655 2.17754 +157.1016 1.48501 +158.0737 6.76661 +159.082 51.18166 +160.0874 2.95473 +161.0977 18.11287 +163.0758 4.8736 +165.0836 1.91946 +166.0817 1.13815 +167.0826 3.73486 +169.0658 2.41211 +169.1038 3.14638 +170.0749 1.46443 +171.0817 69.84127 +172.0865 2.22281 +173.0979 38.20694 +175.0779 1.27454 +177.0945 1.58965 +179.0877 9.47678 +181.0676 1.83128 +181.1028 5.29101 +182.0742 3.62022 +183.083 12.72193 +184.0897 4.4515 +185.0576 2.15932 +185.0981 14.17989 +186.1063 2.93298 +187.076 11.00529 +187.1139 19.52969 +189.0927 6.63727 +191.0903 2.03821 +193.1045 5.39506 +194.073 2.64198 +194.1104 1.12052 +195.0825 8.83598 +195.1188 2.87537 +196.09 5.57554 +197.0972 35.91417 +198.1066 3.03527 +199.113 17.79541 +201.0907 1.41211 +201.1294 1.19636 +203.0929 1.61023 +204.095 2.36096 +205.1001 3.28513 +206.1088 1.17402 +207.0813 1.61787 +207.1153 5.4368 +208.0896 12.13992 +209.0987 28.81246 +210.1061 8.61258 +211.1132 22.05173 +212.1208 8.20106 +213.0867 2.29218 +213.1266 11.86949 +215.1051 5.60964 +217.104 1.51558 +218.1061 1.00941 +219.0792 1.19459 +219.1174 7.26044 +220.0912 4.99588 +221.0971 18.33039 +221.1387 1.49442 +222.1047 32.82187 +223.1122 26.09053 +224.1214 6.22575 +225.1291 20.99353 +226.112 1.18519 +226.1331 1.34627 +227.105 2.71546 +227.144 15.98471 +229.0991 1.62787 +230.1126 1.90888 +231.0956 2.82011 +231.1185 2.20929 +232.0915 1.22222 +233.0959 6.09053 +233.1392 1.29159 +234.1054 8.58319 +235.1152 20.28219 +236.1198 5.96708 +237.1286 52.58083 +238.1283 11.45209 +239.1382 24.76778 +240.1132 1.72546 +241.1264 1.52263 +243.1207 1.55908 +244.1284 1.03939 +245.0972 3.46502 +245.1315 2.8495 +246.103 5.65667 +247.1166 12.22222 +248.1201 16.03175 +249.1292 30.45267 +250.0983 1.02234 +250.1371 4.30864 +251.142 9.71193 +252.148 4.43857 +253.1324 18.45385 +255.136 9.99412 +257.104 1.34509 +258.103 1.0341 +259.11 2.72134 +259.1493 1.23104 +260.1199 5.2134 +261.1285 7.73663 +262.1364 12.80423 +263.144 21.24045 +264.1538 10.18812 +265.1603 29.77072 +266.1303 1.58083 +267.147 10.36449 +269.1556 1.18107 +272.1192 4.7037 +275.1442 6.77837 +276.1175 1.29218 +277.1555 13.52734 +279.1445 2.3398 +280.1494 1.74956 +281.1561 3.27337 +282.157 1.50323 +283.1655 1.31628 +287.1463 3.87008 +290.1311 2.38977 +292.1487 6.74309 +293.1554 4.40153 +295.1684 3.99471 +297.1469 1.86949 +305.16 2.08818 +323.1735 1.99001 + +# SampleName = MEPROBAMATE +# InChI = InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13) +# InChIKey = NPPQSCRMBWNHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.666944000016656 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.13460 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000000001000000000011000000000000000101110101111110001001001010000001110100011010101011101110010000000000000000000000000000 +97.1018 15.54196 +115.1127 1.26836 +158.1167 100 +219.1333 5.26923 + +# SampleName = Prednisone +# InChI = InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3 +# InChIKey = XOFYZVNMUHMLCC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6600680000588 +# MSLevel = MS2 +# IonizedPrecursorMass = 359.18596 +# NumPeaks = 139 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010010000000000001000001000100000100000011100001001010011001100100110100000001111011000101110010111011011110101100111000000000000000000000000000 +69.0329 1.08387 +71.0511 1.02776 +79.0539 1.50561 +81.071 4.34082 +83.0489 1.21264 +85.0664 2.25635 +91.0569 1.09037 +93.0708 10.99823 +95.0488 6.27289 +95.0871 9.75783 +97.0662 3.20791 +99.0453 2.62315 +101.0601 6.68045 +105.0713 3.0378 +107.0864 10.42528 +109.0663 14.48907 +109.1058 2.65623 +111.0804 7.18842 +115.0739 1.02363 +117.0721 2.30597 +119.0867 5.46958 +121.0659 14.14649 +123.0809 8.74778 +125.0567 1.34082 +125.0974 3.44832 +131.0836 1.41996 +133.0675 4.92262 +135.0818 29.00177 +137.0545 1.58063 +137.0954 9.22032 +139.0777 8.15121 +145.0678 3.15239 +147.0816 99.70467 +149.0578 1.09628 +149.0963 1.29415 +151.0773 2.54519 +153.0921 17.49557 +155.0761 2.1837 +157.1017 1.12286 +158.072 1.38512 +159.082 29.27348 +161.0976 24.18193 +163.0776 12.60484 +165.093 4.83875 +167.0728 3.31955 +171.0819 59.89368 +173.0977 36.88128 +175.0702 1.27171 +175.0867 2.04135 +175.1161 1.15416 +177.0938 3.50207 +179.0998 2.51683 +181.0885 8.12168 +183.0994 16.48553 +185.0553 1.8795 +185.0961 11.83698 +187.0953 40.49616 +189.0942 6.45009 +195.0883 6.97578 +196.0878 1.23213 +197.0985 45.69994 +199.1126 29.92912 +201.1146 5.04903 +203.109 3.69462 +207.1071 1.46249 +208.0904 2.25281 +209.0983 21.19315 +210.1026 1.96692 +211.1121 17.47194 +212.1222 1.40343 +213.0832 1.99587 +213.1274 29.75192 +215.1092 12.09096 +219.1084 2.38807 +221.0983 13.78027 +222.1046 6.47372 +223.114 22.81748 +224.1206 2.01299 +225.0724 1.03603 +225.127 25.20378 +226.1264 1.47785 +227.1397 20.72652 +229.1188 2.75783 +231.105 1.19079 +233.1143 2.92085 +234.1034 1.87537 +235.114 21.10455 +236.1228 2.0065 +237.1283 100 +238.1165 1.34495 +238.1458 1.07974 +239.1313 45.98937 +241.1232 8.1394 +243.1246 2.77555 +245.1181 2.34259 +246.1061 2.81099 +247.1185 6.69817 +248.1193 5.4873 +249.1294 21.09273 +250.1314 1.75901 +251.1419 15.45186 +252.1503 2.15239 +253.1306 65.26875 +255.1389 50.16539 +258.1024 1.50089 +259.1309 5.19374 +260.1213 2.23922 +261.128 28.74778 +262.1349 9.41524 +263.1439 58.08033 +264.1506 22.22682 +265.1589 93.20732 +267.1421 93.97519 +269.1441 3.08447 +271.1413 1.97401 +272.1195 5.61666 +275.1439 14.89663 +276.121 2.19787 +277.1584 64.91435 +279.1394 11.26994 +280.1436 2.35794 +281.1534 29.69285 +282.1638 2.29238 +283.1684 13.5381 +285.164 1.37448 +287.1437 26.32605 +290.1364 3.72711 +292.1473 4.51093 +293.1554 28.96633 +295.1706 92.02599 +297.149 17.55464 +299.1712 2.46663 +305.1557 53.65032 +311.1655 17.00532 +313.1808 65.50502 +323.1658 72.2977 +331.1943 1.21441 +341.1769 71.82516 +359.1919 14.51861 + +# SampleName = Prednisolone_Tebutate +# InChI = InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3 +# InChIKey = HUMXXHTVHHLNRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6650640000884778 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.27478 +# NumPeaks = 132 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001010100000000000011100001001010011001100100110100001001111011000101111010111011011110101100111000000000000000000000000000 +55.0563 1.96368 +56.8782 1.69993 +57.0706 100 +67.0543 1.26082 +69.0364 1.26082 +69.0703 1.19332 +71.0866 43.61702 +77.0382 2.02641 +79.0549 3.88481 +81.0694 1.56163 +91.0566 10.08804 +93.0702 4.30301 +95.0459 1.57594 +95.0883 3.04439 +99.0842 23.9912 +103.0577 1.98129 +105.0726 14.74688 +107.0537 1.719 +107.0905 2.52971 +109.062 1.75605 +115.057 1.89618 +117.0722 5.90242 +119.0874 19.06456 +121.0671 36.94057 +123.0836 1.09685 +128.0668 3.83712 +129.074 6.47102 +130.0816 1.19332 +131.0881 3.74908 +132.0566 6.0785 +133.0637 2.2964 +133.1022 2.39765 +135.0829 9.01687 +141.0727 3.03302 +142.0812 2.81108 +143.0863 3.40939 +144.0532 1.1482 +145.067 10.02568 +145.1031 9.56346 +146.0711 2.72414 +147.0822 65.73734 +153.0732 1.26082 +155.086 8.44828 +156.0929 1.52458 +157.0698 1.91673 +157.0852 1.4248 +157.1006 1.17572 +158.0753 5.83272 +159.0834 6.41966 +160.0872 1.19332 +161.0979 6.13353 +163.0778 1.18195 +165.0782 4.17095 +166.0767 1.93617 +167.0813 3.23074 +168.0851 1.56456 +169.0646 1.8573 +169.1054 2.46698 +170.0739 1.87344 +171.0821 24.83125 +173.0977 17.85767 +178.0765 3.073 +179.0886 6.67645 +180.0904 2.83015 +181.0625 1.53742 +181.1056 3.13573 +182.0795 3.33676 +183.0766 5.29714 +184.0884 1.89618 +185.0982 5.44021 +187.0849 1.5807 +189.0678 1.26082 +190.0789 2.93984 +191.083 2.62949 +193.1059 2.55686 +194.0779 4.46442 +195.0825 10.58694 +196.0873 6.62876 +196.1272 2.15957 +197.0971 8.11445 +198.1029 1.59831 +199.1147 2.70653 +203.0904 1.26082 +204.0925 2.30778 +205.1052 4.24798 +206.1118 4.31034 +207.0906 1.65957 +207.1109 3.81511 +208.092 9.95231 +209.098 14.25899 +210.1078 6.56273 +211.1198 7.78797 +213.0849 1.15957 +213.1345 1.60968 +217.1092 1.18195 +219.0771 1.70946 +219.1162 2.73074 +221.1047 4.91563 +221.1293 1.55833 +222.1086 13.59868 +223.1152 13.57667 +224.1225 9.56346 +225.0968 1.49707 +225.1235 1.58254 +226.1297 1.56456 +229.0933 1.83162 +231.0767 1.87197 +231.1255 1.12399 +232.1197 1.2157 +233.1024 5.17241 +234.1025 5.38151 +235.1122 6.14453 +236.11 1.19809 +237.1311 6.98092 +239.1402 6.66911 +241.1134 1.13059 +245.0966 4.55246 +247.1136 4.97432 +248.1196 2.31878 +249.1317 4.91196 +249.1584 1.20433 +251.1426 10.06236 +256.1235 1.56456 +258.1216 2.25605 +259.1106 4.95965 +260.1145 1.20433 +261.1228 1.68855 +262.1204 1.19809 +265.1581 4.9303 +266.1747 1.58731 +273.136 3.19699 +274.1486 2.00367 + +# SampleName = MEPROBAMATE +# InChI = InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13) +# InChIKey = NPPQSCRMBWNHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.666944000016656 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.13460 +# NumPeaks = 9 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000000001000000000011000000000000000101110101111110001001001010000001110100011010101011101110010000000000000000000000000000 +55.0545 63.55711 +59.0495 2.64865 +62.0239 5.51439 +69.07 22.74629 +71.0861 2.15214 +73.0649 2.0959 +97.1017 100 +115.1125 5.96338 +158.1178 24.29381 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6609960000218962 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.10290 +# NumPeaks = 24 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +56.05 3.20585 +58.0651 4.47948 +77.039 1.0398 +91.0548 1.75 +96.0672 3.91604 +98.0608 1.12251 +104.05 7.50622 +105.0579 1.22575 +106.0657 4.09701 +117.0661 2.8694 +118.0656 4.18843 +120.0811 3.70398 +130.0653 5.2898 +131.0722 8.82463 +132.0796 3.83458 +133.0673 1.95958 +144.0809 7.22015 +145.0683 4.24876 +146.0858 9.1791 +147.0916 10.7898 +161.1075 6.25622 +172.0765 1.90112 +174.0791 6.33085 +189.1003 100 + +# SampleName = Methionine_Enkephalin +# InChI = InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39) +# InChIKey = YFGBQHOOROIVKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6645399998888024 +# MSLevel = MS2 +# IonizedPrecursorMass = 574.23366 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001101001010101111010000100010000011110111110011011111011000001110111111101111111111111111000000000000000000000000000 +104.0535 5.2585 +115.0497 2.00306 +120.0807 84.38776 +133.0328 2.75068 +136.0755 45.81633 +148.0754 4 +150.0583 30.45578 +177.1023 50 +193.0964 9.89116 +203.1185 1.26088 +204.0653 1.34762 +205.0973 16.73469 +217.097 2.46361 +221.0914 72.85714 +223.1104 1.15238 +233.0916 5.79252 +234.1241 16.47279 +238.1235 2.35238 +244.1048 1.68299 +249.1223 2.17177 +250.1193 1.9483 +251.1206 2.47585 +259.11 1.19966 +261.084 1.34252 +262.1183 14.0068 +272.106 1.32143 +278.1124 100 +280.1266 1.17857 +295.1403 3.1619 +297.1262 24.30952 +316.1296 2.39898 +317.1601 2.12211 +323.1406 7.96599 +352.1671 1.17857 +379.1819 1.5085 +380.1573 4.47279 +393.1547 2.59626 +397.1869 26.97279 +425.1756 1.17789 +435.2034 2.02041 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6609960000218962 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.10290 +# NumPeaks = 69 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +55.018 2.30103 +55.045 1.95186 +56.0501 54.00513 +58.0652 30.74454 +65.0383 22.5353 +68.0499 3.20154 +69.0576 7.83697 +70.0654 1.30359 +77.039 94.99358 +78.0463 4.17458 +79.0549 17.75353 +80.0497 1.53402 +81.0454 13.28626 +82.0297 1.14121 +83.0594 1.19512 +90.0456 1.91849 +91.0549 28.48524 +92.0507 8.79332 +93.0332 2.38768 +93.0598 6.63671 +94.066 6.23492 +95.0539 38.72272 +96.0425 1.32028 +96.0685 17.16303 +98.0607 16.17458 +102.0472 2.92234 +103.0549 22.57381 +104.0499 89.53787 +105.0329 3.04493 +105.0624 13.75481 +106.0654 100 +107.0633 3.46919 +111.0526 1.52182 +113.0709 1.06804 +115.0545 29.05006 +116.0569 3.39089 +117.0649 53.25417 +118.0656 37.43902 +119.0684 4.53787 +120.081 19.1656 +121.0754 1.36072 +127.0539 1.29076 +128.0517 6.30873 +129.0574 16.97047 +130.0652 61.43132 +131.0668 64.56996 +132.037 1.12965 +132.0721 35.99487 +133.0551 12.09884 +134.0487 3.45507 +134.0969 3.72401 +143.0733 7.2914 +144.0809 24.55712 +145.0745 40.78947 +146.0843 28.72272 +147.0916 39.15918 +148.0733 1.29012 +149.0715 2.76187 +156.0565 1.61361 +157.0518 5.76187 +158.0557 1.54557 +159.0553 3.61938 +159.0921 3.11938 +160.0993 1.53273 +161.1074 3.93453 +172.0768 2.98973 +173.0712 6.34018 +174.0783 12.9525 +189.1026 19.0629 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 +# InChIKey = VMWNQDUVQKEIOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652160000157892 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.13387 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +191.0861 18.11405 +219.0805 50.87633 +237.0903 100 +268.1326 10.98988 + +# SampleName = Methionine_Enkephalin +# InChI = InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39) +# InChIKey = YFGBQHOOROIVKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6645399998888024 +# MSLevel = MS2 +# IonizedPrecursorMass = 574.23366 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001101001010101111010000100010000011110111110011011111011000001110111111101111111111111111000000000000000000000000000 +397.1848 1.54165 +425.1784 2.73369 +574.2266 100 + +# SampleName = Prednisolone_Tebutate +# InChI = InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3 +# InChIKey = HUMXXHTVHHLNRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6650640000884778 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.27478 +# NumPeaks = 57 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001010100000000000011100001001010011001100100110100001001111011000101111010111011011110101100111000000000000000000000000000 +57.0696 4.55229 +71.0847 5.82783 +85.0634 1.75018 +99.081 49.77132 +101.0604 1.14443 +107.0842 1.28468 +119.0857 1.19423 +121.0663 2.09676 +135.0838 3.4038 +147.0812 26.63889 +149.0972 1.54589 +157.0872 6.80557 +159.0827 1.28773 +161.0927 5.06962 +163.0751 1.18203 +165.0928 3.35603 +171.0816 7.02104 +173.0974 6.9875 +185.0969 2.26039 +187.108 1.20439 +191.1095 1.03161 +197.0971 3.09889 +199.1133 4.28804 +209.0929 1.53979 +211.1088 3.30928 +213.1278 2.14961 +221.1005 1.76034 +223.1094 11.53573 +225.1269 4.07867 +227.1404 2.33154 +235.1138 2.37118 +237.1249 19.59549 +239.1418 14.01565 +247.1158 2.26649 +249.1283 3.66501 +251.1423 1.97175 +253.1269 1.43104 +261.1266 3.03791 +263.1447 10.54985 +265.1563 23.0003 +267.1681 2.919 +274.1393 1.84368 +277.1572 1.99004 +279.1708 27.03527 +281.151 1.88739 +283.1661 1.68411 +285.1894 1.42799 +289.1578 42.30105 +295.1641 2.87224 +297.1797 4.02785 +307.1668 70.87102 +313.1747 1.30806 +325.1781 62.42504 +343.1893 8.5964 +405.244 7.42555 +423.2532 10.74296 +441.2615 100 + +# SampleName = Tetracycline +# InChI = InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14- +# InChIKey = JYHCQVWYCGHXGP-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6682720000412701 +# MSLevel = MS2 +# IonizedPrecursorMass = 445.16121 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000001000010000000000000000101000010010000000000001000001010100000001110011111010101010001001010110011000010001100010100100111111110111110111111111111000000000000000000000000000 +410.1227 7.31034 +427.1489 16.83793 +428.1339 4.04138 +445.1589 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6609960000218962 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.10290 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +189.0986 100 + +# SampleName = 3mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = FUGOJSZHPNUCLK-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +107.316288 19.448835 +168.79521 100 +280.754109 35.963019 + +# SampleName = Tetracaine +# InChI = InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +# InChIKey = GKCBAIGFKIBETG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6659919999947306 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.19172 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100110001001010000100010000101101110100011001000001101001001101001111101111111111111000000000000000000000000000 +56.0497 2.24572 +57.0615 8.08161 +65.0383 71.48332 +66.0371 1.04238 +70.0651 16.82822 +72.0812 59.7385 +76.0321 2.66682 +77.0392 4.44545 +78.046 3.45582 +79.0527 8.15149 +91.0539 5.34491 +92.0502 100 +93.0588 2.98016 +94.0662 1.28832 +95.0497 1.53855 +104.0502 13.96303 +105.0581 65.30658 +106.0663 9.67989 +110.0605 9.57845 +117.0596 1.39833 +118.0661 17.36023 +119.0749 2.83589 +120.045 28.02074 +132.0809 3.7128 +133.0852 1.8945 +137.0467 1.0505 +176.1083 9.2358 + +# SampleName = Methionine_Enkephalin +# InChI = InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39) +# InChIKey = YFGBQHOOROIVKG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6645399998888024 +# MSLevel = MS2 +# IonizedPrecursorMass = 574.23366 +# NumPeaks = 25 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000001101001010101111010000100010000011110111110011011111011000001110111111101111111111111111000000000000000000000000000 +120.0805 7.03569 +136.0752 5.11826 +150.0579 10.23373 +177.1013 4.83135 +205.0961 11.94542 +221.0905 7.18684 +234.1217 1.58712 +262.1167 9.22043 +278.1104 36.43107 +297.1242 24.45066 +323.1357 1.28789 +354.1461 12.50665 +380.1589 3.40378 +393.1581 2.93632 +397.1844 100 +411.1668 6.68719 +421.1501 2.14976 +425.1785 50.94472 +443.188 2.54024 +463.1928 1.26074 +480.219 4.95871 +511.1961 1.17733 +528.2253 3.48635 +556.2173 7.38978 +574.2278 57.59272 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 +# InChIKey = VMWNQDUVQKEIOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652160000157892 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.13387 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +189.0702 3.58017 +190.0779 10.82523 +191.0851 100 +201.0694 2.73612 +218.072 1.83307 +219.08 39.94352 +237.0903 10.76561 + +# SampleName = Tetracaine +# InChI = InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +# InChIKey = GKCBAIGFKIBETG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6659919999947306 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.19172 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100110001001010000100010000101101110100011001000001101001001101001111101111111111111000000000000000000000000000 +72.0807 3.15995 +176.1071 45.41008 +220.1332 3.80401 +265.1897 100 + +# SampleName = Tetracaine +# InChI = InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +# InChIKey = GKCBAIGFKIBETG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6659919999947306 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.19172 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100110001001010000100010000101101110100011001000001101001001101001111101111111111111000000000000000000000000000 +72.0807 18.01681 +92.05 9.06218 +105.0586 2.6242 +106.0656 2.84975 +120.0451 10.30924 +148.1129 2.38017 +176.107 100 +220.1335 3.59328 + +# SampleName = beta-Nicotinamide adenine dinucleotide +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002195999968535034 +# MSLevel = MS2 +# IonizedPrecursorMass = 664.11640 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100001001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +232.08226 4.713299 +244.857544 0.583628 +256.31311 0.534837 +330.05777 0.817547 +342.792419 0.564951 +348.067291 0.796215 +410.026398 1.353174 +428.035309 6.726777 +444.090576 2.524659 +504.010651 0.553772 +515.667053 0.550699 +522.715271 0.595815 +524.05542 100 +542.065918 57.740343 +543.748413 0.537013 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +84.044365 34.570626 +84.080658 2.153683 +99.789856 1.762909 +102.054855 20.712407 +106.046661 1.779543 +130.04982 100 +130.086182 25.436605 +131.089462 14.300957 +147.11261 9.966658 +148.042389 16.697823 +148.060303 52.771438 +148.116089 5.367342 +192.05925 1.75993 +291.585663 2.439649 +299.237946 2.939972 +299.252319 2.482963 +299.258606 3.593009 + +# SampleName = Vitexin-2''-O-rhamnoside +# InChI = InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +# InChIKey = LYGPBZVKGHHTIE-HUBYJIGHSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.008359999924323347 +# MSLevel = MS2 +# IonizedPrecursorMass = 579.17084 +# NumPeaks = 22 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000100000011100000011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +172.472366 1.038824 +199.116302 1.002789 +201.459076 1.068967 +211.889633 1.030739 +215.995697 1.059692 +223.241943 1.095532 +228.815018 0.966235 +271.060547 3.165698 +283.059296 3.135547 +295.056976 1.741702 +313.06958 11.029244 +337.068665 3.647 +367.080536 7.07043 +379.07962 2.773898 +397.09021 10.506437 +415.101196 32.079807 +433.111755 100 +459.144043 1.125983 +474.269379 1.039274 +496.38736 1.037309 +523.59613 1.096934 +591.829651 1.044566 + +# SampleName = BERGAPTEN +# InChI = InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +# InChIKey = BGEBZHIAGXMEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0052640000092196715 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.04954 +# NumPeaks = 37 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +63.01091 0.102716 +70.069305 0.09288 +76.580811 0.114855 +76.971733 0.106432 +81.796906 0.104925 +82.496254 0.118322 +87.262421 0.10611 +95.912209 0.096792 +105.069756 0.127571 +113.954964 0.102814 +115.053749 2.177256 +117.069389 2.264943 +120.011024 0.117512 +121.151566 0.119233 +131.048676 0.325994 +133.064529 0.347603 +133.208145 0.094207 +143.048691 0.606454 +145.064484 1.620509 +147.378021 0.107119 +155.06012 0.186261 +158.036163 0.739022 +161.059311 1.915555 +161.878036 0.104057 +171.054077 0.625435 +173.059341 11.969798 +174.031036 0.479324 +175.39238 0.106201 +189.054489 1.785045 +199.042465 0.142323 +201.713593 0.567941 +202.025772 100 +202.337418 0.371302 +209.094849 0.115158 +217.049088 95.931481 +217.397736 0.376635 +218.052399 1.036595 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.767273 0.790249 +74.991585 0.638964 +95.952454 1.563655 +96.960243 16.936301 +259.013184 0.804966 +291.627258 0.529442 +299.069183 1.360034 +403.779175 0.524535 +406.03067 100 +407.032684 3.294041 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +74.991615 12.043905 +79.95797 4.296417 +95.952789 18.703162 +96.960472 100 +164.021439 3.132273 +212.972 1.473959 +227.023819 1.465828 +259.013824 5.247355 +274.990936 3.033724 +406.031677 90.77063 +407.034241 13.792081 +408.028564 1.782799 + +# SampleName = DL-Norvaline +# InChI = InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +# InChIKey = KZSNJWFQEVHDMF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0054079999927125755 +# MSLevel = MS2 +# IonizedPrecursorMass = 118.08626 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000001000000010000000001000000000010000000000000000100000000011001000010000000100000000110100101111110010000000000000000000000000000 +72.080826 100 + +# SampleName = 3-Methylthiopropyl-Glucosinolate +# InChI = InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ +# InChIKey = ZCZCVJVUJGULMO-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -30.56825200002322 +# MSLevel = MS2 +# IonizedPrecursorMass = 406 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000001000000000000001100000011000011101101100100101011100001001100010111101110110001000101101100110110000101100111000111110010011101011011101110111000000000000000000000000000 +406.030579 100 +407.033173 16.538788 +408.026947 3.502516 + +# SampleName = beta-Nicotinamide adenine dinucleotide +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002195999968535034 +# MSLevel = MS2 +# IonizedPrecursorMass = 664.11640 +# NumPeaks = 19 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100001001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +183.514603 0.690633 +191.593216 0.707579 +200.750931 0.707012 +232.082443 5.526662 +298.97818 0.710583 +304.309143 0.779957 +325.859222 0.668894 +370.986206 0.940836 +374.861694 0.798008 +410.024323 1.625546 +411.973877 0.728169 +428.035492 7.579259 +444.088501 2.759994 +469.963074 0.70846 +494.224213 0.835188 +524.055481 100 +542.065796 50.337747 +592.2005 0.697063 +614.489807 0.71564 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +88.040939 37.533349 +115.004219 5.831141 +132.030853 100 +299.180878 2.760826 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +71.014412 3.562439 +88.040947 100 +114.020218 14.907923 +115.004227 73.301352 +299.188232 3.997906 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +88.040947 35.399328 +115.004166 6.19301 +132.030884 100 +299.177948 3.819156 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +59.41436 1.839163 +74.005951 3.238599 +84.042999 4.241357 +84.044373 100 +84.08078 18.949596 +85.084038 7.455676 +102.054817 15.184331 +120.052422 2.581904 +130.049911 12.549987 +130.086075 5.222175 +131.089203 2.796684 +148.042465 5.426773 +148.060211 2.279714 +189.786194 1.770397 +291.560547 1.73985 +299.229797 4.360426 +299.239014 4.217695 + +# SampleName = BERGAPTEN +# InChI = InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +# InChIKey = BGEBZHIAGXMEMV-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.0052640000092196715 +# MSLevel = MS2 +# IonizedPrecursorMass = 217.04954 +# NumPeaks = 40 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000000000000000000100000010000010001001011010001000000110000001001011100000000010010011110001010100101101111000000000000000000000000000 +56.17202 0.074258 +58.483875 0.088144 +60.199467 0.076406 +66.14016 0.083058 +68.882942 0.080086 +73.81353 0.076805 +75.937393 0.079388 +85.265236 0.081858 +97.875282 0.077015 +99.774223 0.081697 +100.138748 0.091484 +105.909691 0.073758 +106.287399 0.074587 +106.412018 0.075572 +111.74398 0.110527 +115.05381 1.26043 +117.069473 1.398268 +117.869492 0.098085 +131.048889 0.118942 +133.063858 0.153623 +143.048752 0.358425 +145.064453 0.895965 +150.174316 0.083458 +158.035995 0.479766 +161.059265 1.057135 +171.054764 0.400628 +173.059433 7.30923 +174.030777 0.340303 +188.451874 0.082873 +189.054672 1.048479 +201.709839 0.223384 +202.025894 62.570244 +202.341263 0.188764 +216.468567 0.128413 +216.697327 0.392693 +217.049194 100 +217.584747 0.093954 +218.052353 0.428162 +226.49585 0.078158 +236.681595 0.087511 + +# SampleName = beta-Nicotinamide adenine dinucleotide +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002195999968535034 +# MSLevel = MS2 +# IonizedPrecursorMass = 664.11640 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100001001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +210.155838 1.170138 +223.182205 1.159215 +232.082397 6.954345 +243.033752 1.177189 +243.26326 1.083684 +244.359329 1.390437 +323.463593 1.047466 +393.351349 1.263917 +428.034729 9.958684 +444.090088 3.351507 +524.055359 100 +542.065979 52.690593 +646.729187 1.196584 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 237.11 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +118.119705 100 + +# SampleName = alpha-D-Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-DVKNGEFBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 259.02 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +78.794296 15.53271 +96.867462 100 +100.991455 0.171956 +131.026855 0.129534 +138.983505 5.112884 +151.009094 0.119459 +161.111496 2.213341 +168.888107 19.654731 +198.939438 25.702608 +223.09053 3.725575 +229.197189 0.469329 +241.098694 2.169928 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 131.05 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +71.89151 0.264045 +95.014862 1.177687 +113.00267 100 +113.949341 8.277224 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 131.05 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +94.825348 0.557429 +113.012024 100 +113.860245 10.358804 + +# SampleName = Homoserine +# InChI = InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +# InChIKey = UKAUYVFTDYCKQA-VKHMYHEASA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 118.05 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000101000001100010100000010000101100000100011001000011000001100000011100101111111010010000000000000000000000000000 +72.050842 1.354309 +98.139084 1.696035 +99.990265 100 + +# SampleName = alpha-D-Glucose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 +# InChIKey = NBSCHQHZLSJFNQ-DVKNGEFBSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 519.05 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000000000011100000010001000100100100000000001101100111000011110010010101011010101000111000000000000000000000000000 +169.043518 0.758651 +198.972992 1.419406 +223.079773 0.112778 +241.028702 0.254514 +259.052063 100 +339.152588 4.863034 +501.27417 0.068667 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 249.02 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +79.907593 0.061945 +123.903152 100 +185.042892 0.054895 +220.0121 0.100582 + +# SampleName = L-Gln +# InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +# InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 148.08 +# NumPeaks = 7 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000001000000000000000000000001000001000001110010000000010000011100001110011001000011000000100100011100100111111010010000000000000000000000000000 +84.193085 0.097973 +84.982437 0.514699 +101.077713 0.252388 +102.129822 1.58008 +120.029541 0.114059 +130.033463 8.234547 +130.974228 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 205.10 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +132.201904 0.056659 +159.199219 0.157278 +188.079971 100 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 124.01 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +64.815147 7.352655 +79.819504 100 +80.90976 2.881586 +94.812088 10.198112 +106.896439 45.890464 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 114.02 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +69.913872 100 + +# SampleName = Taurine +# InChI = InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +# InChIKey = XOAAWQZATWQOTB-UHFFFAOYSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 499.05 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000001100000001001010100101100000101000100000001101000101000000100101010100001100000100010101000111000101100000011100101011011010010000000000000000000000000000 +248.990417 100 +371.589325 0.51757 +372.662292 3.042616 +373.643799 84.015254 +374.447205 0.522672 + +# SampleName = GUANINE +# InChI = InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +# InChIKey = UYTPUPDQBNUYGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 303.11 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010000000010011110010001100010000001011110001100010101010100111000101100001110011111000000000000000000000000000 +135.063477 0.154809 +152.067688 100 +152.823975 0.072841 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 113.03 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +57.982376 31.969234 +69.011169 18.280532 +69.981705 100 +71.044708 12.884135 +84.908066 16.825932 +92.477722 55.673741 +95.134811 12.140368 +96.059067 70.636109 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +87.974808 65.386561 +113.954758 100 +114.920868 73.909296 + +# SampleName = L-Asparagine +# InChI = InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +# InChIKey = DCXYFEDJOCDNAF-REOHCLBHSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 263.10 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000000000100000000011000000000000000000000001010001000001010010100000010000011100001010011001000011000000100100010100100111111010010000000000000000000000000000 +130.967148 100 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 188.07 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +88.036636 0.113441 +117.104401 0.051354 +118.137863 0.926162 +142.09639 0.859101 +144.16539 10.852143 +146.010406 100 +160.060226 0.531584 +170.05864 3.47761 + +# SampleName = L-TRYPTOPHAN +# InChI = InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +# InChIKey = QIVBCDIJIAJPQS-VIFPVBQESA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 206.10 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000010000000001000000011000001100011000010011000001100000000111011000010000010100101000101100111111011111000000000000000000000000000 +133.119949 0.076627 +160.160721 0.2899 +178.057388 0.114288 +188.963455 100 +189.658142 0.340184 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 245.08 +# NumPeaks = 13 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +94.84169 0.052924 +96.104843 0.150432 +97.115158 0.56664 +113.006332 100 +115.002991 0.381626 +133.077545 0.657347 +154.949203 0.137069 +179.153641 0.236987 +199.090317 0.134488 +209.141312 0.595206 +215.14357 0.121752 +221.953812 0.113672 +227.023056 1.87072 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 269.11 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +119.100723 0.078028 +136.024063 83.843829 +136.965866 100 +202.204269 0.098694 +251.123276 0.074948 + +# SampleName = Adenosine +# InChI = InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +# InChIKey = OIRDTQYFTABQOQ-KQYNXXCUSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10 +# NumPeaks = 1 +# MolecularFingerPrint = 000000000000000000000000000000000000010000000000000011001000010010000001001010110111100011110011110010001000110100001001110011100011101011110111010101111011111011111000000000000000000000000000 +136.039856 100 + +# SampleName = D-Fructose 6-phosphate +# InChI = InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 +# InChIKey = BGWGXPAPYGQALX-ARQDHWQXSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 519.05 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000000000010000000000000100001000011001000000000001001000000000110000011100001000001010100100100000000001101110111000011110010010101011010101000011000000000000000000000000000 +150.957733 0.083085 +161.087067 0.176541 +169.07457 0.838397 +223.134048 0.289669 +241.02948 0.40556 +259.04129 100 +339.020508 4.320239 +500.852295 0.228221 + +# SampleName = GUANINE +# InChI = InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +# InChIKey = UYTPUPDQBNUYGX-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 152.06 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000000100000000000010000100000000010000000000010000000001011110010000000010011110010001100010000001011110001100010101010100111000101100001110011111000000000000000000000000000 +108.944733 5.437498 +109.952789 17.511267 +134.957687 100 +135.994247 0.996908 +151.982071 3.024982 +153.070023 0.855392 + +# SampleName = Carnosine +# InChI = InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 +# InChIKey = CQOVPNPJLQNMDC-ZETCQYMHSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 227.11 +# NumPeaks = 17 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000010000000001011110111000001110011100100010000011100001111111001010011000011100101011101101111111011011000000000000000000000000000 +83.096924 0.10098 +90.054131 0.053515 +93.172043 0.105543 +109.999924 15.19986 +122.127899 0.066229 +138.158096 5.526473 +152.29071 0.145543 +154.169434 0.486763 +156.207504 10.109256 +164.202682 0.166676 +180.099625 10.898017 +181.135941 2.645528 +182.061295 0.398356 +192.107407 2.652028 +198.170975 1.00064 +209.351959 32.954106 +210.14566 100 + +# SampleName = Uridine +# InChI = InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +# InChIKey = DRTQHJPVMGBUCF-XVFCMESISA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 268.10 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000100000001000000011001000010000000001001111010110100011110011111000000100110100001011110001100011100011110110010101011111111010111000000000000000000000000000 +119.113373 0.082058 +135.955841 100 +136.846542 0.066599 + +# SampleName = Epicholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-LNXFVTSZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.300000 +# NumPeaks = 294 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +39.099998 0.020272 +39.400002 0.020272 +41.066667 0.486519 +41.599998 0.020272 +42.083332 0.12163 +43.060464 1.743361 +44.700001 0.020272 +44.900002 0.020272 +45.25 0.040543 +50.5 0.020272 +51.099998 0.020272 +52.5 0.040543 +52.700001 0.020272 +53.4 0.12163 +55.113752 13.561727 +55.700001 0.263531 +57.14523 11.473748 +58.900002 0.020272 +63.299999 0.020272 +64.649998 0.081087 +64.900002 0.060815 +65.330003 0.202716 +67.136331 28.623556 +69.107535 32.819785 +71.146923 5.270626 +72.199997 0.020272 +72.400002 0.020272 +72.599998 0.020272 +73.099998 0.060815 +74.300003 0.020272 +76.149998 0.040543 +76.400002 0.081087 +77.137838 1.500101 +77.784616 0.263531 +79.058669 14.615852 +81.123702 78.512062 +83.119497 19.339145 +84.300003 0.020272 +84.977778 0.912224 +86 0.020272 +87.900002 0.020272 +88.5 0.040543 +88.900002 0.020272 +89.099998 0.040543 +89.5 0.060815 +89.800003 0.081087 +91.076429 5.676059 +93.104957 32.718427 +95.074539 100 +97.149057 8.595175 +98 0.020272 +98.300003 0.020272 +101 0.020272 +101.300003 0.020272 +102.300003 0.040543 +103.099998 0.060815 +103.5 0.060815 +104 0.101358 +105.046364 4.459761 +107.045603 23.515102 +109.12458 41.070343 +110.216665 0.12163 +111.102174 0.932495 +112 0.020272 +112.199997 0.020272 +112.5 0.182445 +113 0.040543 +115.5 0.020272 +116.199997 0.020272 +116.599998 0.060815 +117.099998 0.040543 +117.300003 0.020272 +117.5 0.040543 +118 0.081087 +119.108334 1.946077 +121.121524 15.163187 +121.960001 0.202716 +122.199997 0.182445 +123.065168 7.216704 +125.450001 0.040543 +128.800003 0.020272 +129.199997 0.020272 +129.449997 0.081087 +130.100006 0.020272 +131.277778 0.182445 +132.116671 0.12163 +133.095124 2.493412 +135.157808 13.500912 +135.899994 0.020272 +136.100006 0.040543 +136.474998 0.081087 +137.151808 1.682546 +137.699997 0.040543 +142.699997 0.040543 +142.899994 0.040543 +144.5 0.040543 +144.800003 0.101358 +145.100006 0.101358 +145.724998 0.081087 +146.300003 0.12163 +147.185717 1.986621 +149.151781 6.263937 +150.399994 0.020272 +150.800003 0.060815 +151.17857 0.283803 +151.699997 0.040543 +155.5 0.020272 +156.600006 0.020272 +156.899994 0.020272 +158.199997 0.020272 +158.699997 0.040543 +159.260001 0.202716 +159.800003 0.020272 +160.100001 0.12163 +160.399994 0.101358 +161.188888 1.459558 +161.949997 0.081087 +163.206557 2.47314 +164 0.020272 +164.300003 0.020272 +164.899999 0.182445 +165.199997 0.162173 +165.800003 0.020272 +170.800003 0.040543 +171 0.020272 +171.600006 0.020272 +172 0.020272 +172.399999 0.060815 +172.974998 0.081087 +173.300003 0.020272 +173.5 0.040543 +173.800003 0.020272 +174.050003 0.040543 +175.106251 0.648692 +175.899994 0.020272 +176.199997 0.020272 +177.244444 0.36489 +177.800003 0.020272 +178.800003 0.060815 +179 0.081087 +179.375 0.162173 +180.300003 0.020272 +181 0.020272 +181.399994 0.020272 +183.150002 0.040543 +185 0.020272 +186 0.020272 +186.300003 0.020272 +187.199997 0.040543 +187.5 0.060815 +188.100006 0.040543 +189.264286 1.135212 +190.100006 0.040543 +191.083338 0.12163 +191.399994 0.12163 +193.262501 0.162173 +193.5 0.020272 +195.399994 0.020272 +198.600006 0.020272 +200.600006 0.020272 +201.199997 0.040543 +201.600006 0.040543 +202.199997 0.040543 +202.5 0.020272 +203.127271 0.445976 +205.362497 0.162173 +207.199997 0.060815 +207.399994 0.040543 +213.199997 0.020272 +213.399994 0.020272 +214.300003 0.020272 +215.300003 0.040543 +215.5 0.020272 +215.75 0.040543 +216.174999 0.162173 +216.974998 0.081087 +217.224998 0.162173 +217.600006 0.101358 +218.050003 0.040543 +218.800003 0.040543 +219.100006 0.040543 +219.300003 0.040543 +220.949997 0.040543 +221.25 0.040543 +221.5 0.020272 +222.5 0.020272 +223.199997 0.040543 +223.399994 0.020272 +225.800003 0.020272 +226.300003 0.020272 +226.5 0.020272 +227 0.020272 +227.699997 0.020272 +228.800003 0.040543 +229.300003 0.020272 +229.800003 0.020272 +230 0.020272 +230.25 0.040543 +231 0.060815 +231.300003 0.020272 +231.5 0.040543 +232.800003 0.020272 +233 0.020272 +233.300003 0.081087 +233.5 0.141901 +234.949997 0.040543 +235.349998 0.081087 +239.5 0.020272 +241.699997 0.020272 +242.899994 0.020272 +243.199997 0.020272 +243.399994 0.060815 +243.600006 0.020272 +243.899994 0.040543 +244.399994 0.040543 +245.300003 0.081087 +246.5 0.020272 +247.100006 0.040543 +247.300003 0.040543 +247.5 0.040543 +247.800003 0.040543 +249.300003 0.020272 +251.100006 0.020272 +252.550003 0.040543 +254.800003 0.020272 +255.5 0.020272 +255.699997 0.020272 +255.949997 0.040543 +256.399994 0.020272 +257 0.060815 +257.5 0.12163 +258 0.020272 +258.600006 0.060815 +259.324989 0.081087 +261.150009 0.081087 +261.700012 0.040543 +263.399994 0.020272 +265.100006 0.040543 +265.5 0.020272 +265.899994 0.020272 +266.799988 0.040543 +267.050003 0.040543 +267.299988 0.040543 +268 0.040543 +268.299988 0.040543 +269.100006 0.020272 +269.299988 0.020272 +271.366659 0.12163 +272.600006 0.020272 +273.200012 0.020272 +273.5 0.020272 +275.200012 0.020272 +275.449997 0.040543 +276.200012 0.020272 +279.799988 0.020272 +283.299988 0.020272 +283.799988 0.020272 +285.125008 0.081087 +286 0.081087 +286.200012 0.020272 +286.399994 0.060815 +286.849991 0.040543 +287.5 0.040543 +289.100006 0.020272 +292.700012 0.020272 +298.299988 0.020272 +299 0.020272 +299.5 0.020272 +300 0.040543 +303.299988 0.020272 +310.150009 0.040543 +313.399994 0.040543 +313.799988 0.020272 +314.600006 0.020272 +315 0.060815 +324.399994 0.020272 +326 0.020272 +326.5 0.020272 +327.5 0.040543 +328.200012 0.020272 +328.5 0.020272 +338.299988 0.020272 +339.399994 0.020272 +341.200012 0.020272 +341.399994 0.020272 +342.399994 0.040543 +353 0.020272 +355.799988 0.020272 +356.600006 0.020272 +369.799988 0.020272 +370.299988 0.060815 +371.299988 0.081087 +371.600006 0.040543 +371.899994 0.020272 + +# SampleName = Epicholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-LNXFVTSZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.300000 +# NumPeaks = 253 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.800001 0.081235 +39.5 0.054157 +40 0.054157 +41.157895 2.057947 +42.200001 0.135391 +43.144736 4.115895 +44.299999 0.027078 +45.200001 0.027078 +51.200001 0.054157 +51.400002 0.054157 +52 0.027078 +52.799999 0.135391 +53.172728 0.297861 +53.400002 0.16247 +55.115706 29.136204 +57.17549 13.809911 +58.599998 0.027078 +63.75 0.054157 +64.300003 0.054157 +65.155555 0.487409 +65.588234 0.46033 +67.126107 58.705659 +69.133928 47.089087 +71.120555 4.874086 +72.300003 0.054157 +72.975 0.108313 +73.199997 0.027078 +73.699997 0.027078 +74.300003 0.027078 +75 0.027078 +75.599998 0.027078 +76 0.054157 +77.0792 3.384782 +79.042016 34.93095 +81.123984 97.996209 +83.123541 13.918224 +84.699997 0.108313 +84.986667 0.406174 +85.300003 0.270783 +87 0.027078 +88.350002 0.054157 +88.699997 0.027078 +89.350002 0.108313 +89.599998 0.054157 +91.079555 12.185215 +93.114956 51.421608 +95.080612 100 +97.174242 3.57433 +97.850002 0.054157 +100.199997 0.027078 +102.400002 0.027078 +103.049999 0.108313 +103.300003 0.027078 +103.6 0.16247 +104.099998 0.135391 +105.048176 7.419442 +107.038677 27.0241 +109.125252 26.807474 +110.2 0.135391 +111.025 0.216626 +111.400002 0.054157 +111.599998 0.027078 +114.099998 0.027078 +114.900002 0.027078 +115.25 0.054157 +115.699997 0.027078 +116.099998 0.027078 +116.800002 0.135391 +117.228571 0.379096 +117.699997 0.027078 +119.105618 4.81993 +121.132515 8.827512 +122 0.108313 +123.085599 3.384782 +124.199997 0.027078 +124.450001 0.108313 +127.199997 0.027078 +128.899994 0.027078 +129.100006 0.054157 +130 0.054157 +130.300003 0.054157 +130.810002 0.270783 +131.200003 0.270783 +132.100006 0.108313 +132.399994 0.16247 +133.080003 1.895478 +133.699997 0.081235 +135.155761 5.875982 +135.899994 0.027078 +136.100006 0.027078 +136.399994 0.027078 +136.650002 0.054157 +137.237503 0.433252 +141.600006 0.027078 +141.800003 0.027078 +142.050003 0.054157 +142.800003 0.027078 +144 0.081235 +144.449997 0.054157 +145.030002 0.270783 +145.300003 0.216626 +145.600006 0.054157 +146.100006 0.135391 +147.148573 1.895478 +147.800003 0.108313 +148.199997 0.054157 +148.399994 0.189548 +149.238461 1.408069 +151.300003 0.081235 +152 0.027078 +155.899994 0.027078 +156.600006 0.054157 +157.100006 0.027078 +157.600006 0.054157 +158.150002 0.054157 +158.399994 0.027078 +159.066671 0.16247 +159.399994 0.081235 +159.699997 0.027078 +160.100001 0.081235 +160.399994 0.054157 +160.600006 0.081235 +161.107142 0.758191 +161.650002 0.16247 +162.300003 0.027078 +163.083336 0.324939 +164.800003 0.027078 +167.100006 0.027078 +173 0.108313 +173.399994 0.054157 +173.600006 0.027078 +173.800003 0.081235 +174 0.054157 +174.199997 0.027078 +174.399994 0.027078 +174.600006 0.054157 +175.383329 0.16247 +176.5 0.027078 +176.849998 0.054157 +177.199997 0.108313 +177.949997 0.054157 +178.199997 0.027078 +179.100006 0.027078 +183.899994 0.027078 +186.899994 0.027078 +187.100006 0.027078 +187.300003 0.054157 +188.899994 0.081235 +189.150002 0.108313 +189.650002 0.054157 +191.100006 0.054157 +191.300003 0.027078 +192.399994 0.027078 +193.699997 0.027078 +201.199997 0.027078 +201.6 0.135391 +202.050003 0.054157 +202.349998 0.054157 +202.949997 0.054157 +203.600006 0.027078 +206.050003 0.054157 +207.100006 0.054157 +208.699997 0.027078 +215 0.081235 +215.25 0.054157 +215.5 0.108313 +215.800003 0.054157 +216.100006 0.027078 +216.400002 0.108313 +217 0.027078 +217.600006 0.027078 +218.100006 0.027078 +218.5 0.027078 +227.699997 0.027078 +228.300003 0.108313 +229.199997 0.135391 +229.399994 0.027078 +229.600006 0.027078 +230.199997 0.027078 +231 0.027078 +231.800003 0.027078 +233 0.027078 +233.199997 0.027078 +236.699997 0.027078 +239 0.027078 +239.199997 0.027078 +240.100006 0.027078 +240.349998 0.108313 +241.300003 0.054157 +241.5 0.027078 +242 0.027078 +242.300003 0.027078 +242.5 0.054157 +243 0.054157 +243.199997 0.108313 +243.600006 0.027078 +244.100006 0.027078 +245 0.027078 +245.600006 0.027078 +247.600006 0.027078 +251.399994 0.027078 +252.199997 0.027078 +253.100006 0.027078 +253.5 0.054157 +254.899994 0.054157 +256.299988 0.027078 +256.899994 0.027078 +257.299998 0.081235 +258 0.027078 +258.200012 0.054157 +258.399994 0.027078 +258.899994 0.027078 +259.150009 0.108313 +259.449997 0.054157 +260.600006 0.027078 +265 0.027078 +265.5 0.027078 +266.299988 0.054157 +267.200012 0.027078 +268.899994 0.027078 +269.5 0.027078 +270.700012 0.027078 +271 0.027078 +271.299988 0.054157 +271.899994 0.027078 +272.100006 0.027078 +273.600006 0.054157 +273.899994 0.027078 +279 0.027078 +281 0.027078 +282.100006 0.054157 +283.899994 0.027078 +284.899994 0.054157 +285.349991 0.054157 +286.299988 0.027078 +286.5 0.054157 +293.700012 0.027078 +300.100006 0.027078 +311.399994 0.027078 +313.299988 0.027078 +313.600006 0.027078 +313.799988 0.027078 +315.299988 0.027078 +315.5 0.027078 +326.399994 0.027078 +327.700012 0.027078 +328.100006 0.054157 +341.299988 0.027078 +341.899994 0.027078 +342.100006 0.027078 +342.600006 0.027078 +352 0.027078 +354.5 0.054157 + +# SampleName = Campesterol +# InChI = InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 +# InChIKey = SGNBVLSWZMBQTH-FEGPEKPQSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.400000 +# NumPeaks = 271 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000000010100000000000001000001001010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.799999 0.015092 +39.099998 0.030184 +39.299999 0.015092 +39.5 0.030184 +41.098571 2.112889 +43.098559 12.571687 +44 0.060368 +44.299999 0.030184 +47.900002 0.015092 +50.900002 0.045276 +51.200001 0.015092 +51.400002 0.015092 +52.15 0.030184 +52.475 0.060368 +55.104377 33.791126 +57.14036 30.214307 +58.049999 0.120736 +63.049999 0.030184 +63.599998 0.030184 +64.433334 0.090552 +65.184617 0.392394 +67.102617 49.592514 +69.12268 36.598249 +71.124475 12.948989 +72.300001 0.045276 +74.5 0.015092 +75 0.015092 +75.199997 0.030184 +77.042064 3.8032 +79.044692 35.255056 +81.121612 100 +83.141722 22.789013 +84.199997 0.090552 +85.121905 3.169333 +85.75 0.030184 +86.099998 0.030184 +87.599998 0.015092 +88 0.015092 +88.300003 0.045276 +89.400002 0.135829 +91.084628 37.69997 +93.121218 56.761244 +95.063905 75.596136 +96.280002 0.301841 +97.156368 6.399034 +98.25 0.030184 +99 0.015092 +100.099998 0.015092 +103.122221 0.679143 +105.080014 63.733776 +107.063636 35.194688 +109.116859 28.825838 +111.138459 0.392394 +111.900002 0.015092 +113 0.015092 +113.300003 0.015092 +113.900002 0.030184 +114.5 0.07546 +115.259999 0.226381 +115.900002 0.120736 +117.124028 4.271053 +119.099066 35.541805 +121.136876 11.500151 +121.975 0.181105 +123.11548 4.874736 +124.599998 0.030184 +125 0.015092 +125.350002 0.030184 +126.900002 0.045276 +127.599998 0.015092 +128.142856 0.211289 +129.108332 0.724419 +130.081823 0.332025 +131.14 5.282222 +133.146975 17.959553 +133.800003 0.135829 +135.123543 7.75732 +135.874996 0.060368 +136.199997 0.015092 +137.194446 0.543314 +140.650002 0.060368 +140.899994 0.015092 +141.699997 0.030184 +142.100006 0.120736 +143.073912 0.694235 +145.128283 7.47057 +147.16313 19.770601 +149.145213 2.837308 +151.333333 0.090552 +152.300003 0.015092 +154.799998 0.045276 +155.100006 0.015092 +155.450001 0.060368 +156.325001 0.060368 +156.600006 0.060368 +157.347614 0.316933 +159.129458 3.893752 +161.151703 9.749472 +162 0.015092 +162.374996 0.060368 +163.193338 0.452762 +163.800003 0.015092 +165.199997 0.030184 +165.399994 0.015092 +165.600006 0.015092 +168 0.015092 +168.25 0.030184 +169.050003 0.030184 +169.550003 0.030184 +170.075005 0.060368 +170.300003 0.030184 +171.052941 0.51313 +171.409995 0.150921 +173.249999 1.38847 +173.899994 0.090552 +174.399994 0.150921 +175.251199 1.886508 +175.800003 0.015092 +176 0.015092 +176.199997 0.015092 +176.899994 0.030184 +177.199997 0.105644 +177.399994 0.07546 +177.699997 0.045276 +178.5 0.030184 +179.300003 0.015092 +179.600006 0.015092 +181.100006 0.015092 +183.600006 0.015092 +184 0.015092 +184.399994 0.015092 +185.079166 0.724419 +185.790002 0.150921 +186.174999 0.301841 +186.5 0.120736 +187.165853 1.237549 +188.300003 0.045276 +188.5 0.030184 +189.089473 0.573498 +190.75 0.030184 +191.100006 0.015092 +191.5 0.030184 +192.699997 0.015092 +193.100006 0.015092 +193.349998 0.030184 +197.100006 0.015092 +197.300003 0.015092 +198.300003 0.015092 +199.185 0.603682 +199.899994 0.090552 +200.319995 0.150921 +201.165216 0.694235 +202.100001 0.090552 +202.5 0.030184 +202.874996 0.060368 +203.200005 0.120736 +203.5 0.120736 +203.699997 0.030184 +204 0.015092 +204.199997 0.015092 +205.100006 0.015092 +205.300003 0.030184 +207.100006 0.030184 +211.300003 0.030184 +211.5 0.015092 +212.899994 0.060368 +213.450001 0.120736 +214.100001 0.166013 +215.255557 0.543314 +216.050003 0.030184 +216.699997 0.015092 +217 0.015092 +217.25 0.060368 +217.5 0.015092 +217.699997 0.015092 +218.899994 0.015092 +219.300003 0.015092 +220 0.015092 +222.5 0.015092 +223 0.015092 +225.800003 0.015092 +226 0.015092 +226.199997 0.015092 +226.399994 0.015092 +227.399994 0.030184 +227.899994 0.030184 +228.100006 0.015092 +228.300003 0.015092 +228.600006 0.015092 +229.116671 0.090552 +229.474998 0.120736 +230.699997 0.015092 +231 0.015092 +231.25 0.030184 +231.600006 0.045276 +233.399994 0.015092 +235.199997 0.015092 +238.800003 0.015092 +239.100006 0.030184 +240.100006 0.030184 +240.399994 0.015092 +241 0.030184 +241.233332 0.090552 +241.600006 0.030184 +242.200005 0.060368 +242.5 0.030184 +243.325001 0.060368 +243.800003 0.030184 +244.100006 0.015092 +245 0.030184 +245.300003 0.015092 +251 0.015092 +252.100006 0.015092 +252.300003 0.015092 +252.5 0.015092 +253 0.015092 +253.449997 0.030184 +253.899994 0.030184 +254.5 0.015092 +255.259998 0.07546 +256.100006 0.060368 +256.600006 0.030184 +256.899994 0.015092 +257.575005 0.060368 +258.799988 0.015092 +259.299988 0.015092 +259.550003 0.060368 +260.899994 0.015092 +261.299988 0.030184 +265.899994 0.030184 +266.899994 0.015092 +267.200012 0.015092 +269.200012 0.030184 +270.299988 0.015092 +270.899994 0.015092 +271.100006 0.015092 +273.650009 0.030184 +281.600006 0.015092 +282.200012 0.015092 +282.799988 0.015092 +283.299988 0.015092 +284.299988 0.015092 +284.700012 0.015092 +285.100006 0.030184 +285.700012 0.015092 +286.299988 0.015092 +287.700012 0.015092 +294.700012 0.015092 +297.100006 0.015092 +297.299988 0.030184 +298.600006 0.015092 +299.200012 0.015092 +301.299988 0.015092 +307.100006 0.015092 +310.100006 0.015092 +310.399994 0.015092 +312.899994 0.015092 +323.299988 0.030184 +324.899994 0.045276 +325.899994 0.015092 +326.449997 0.030184 +326.799988 0.015092 +339.200012 0.015092 +353.700012 0.030184 +354.299988 0.015092 +363.399994 0.015092 +367.100006 0.015092 +368.700012 0.015092 +382.899994 0.015092 +383.25 0.030184 +383.5 0.015092 + +# SampleName = Sennoside A +# InChI = InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 +# InChIKey = IPQVTOJGNYVQEO-KGFNBKMBSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 18 +# MassError = -2.0666160000928357 +# MSLevel = MS2 +# IonizedPrecursorMass = 880.227400 +# NumPeaks = 30 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010001000001000000000100000011100000010010001000100110000001001011100011000111110011110001011110101001111000000000000000000000000000 +193.7266 0.855516 +194.5835 0.546979 +213.2269 0.861246 +269.0468 2.738342 +270.0565 100 +270.1987 1.445276 +270.325 1.905691 +270.5463 1.090397 +271.0523 32.881078 +271.2897 1.037768 +271.5588 0.504253 +272.0658 4.898885 +325.1167 1.567445 +342.1234 0.397605 +537.1043 0.669148 +539.0882 72.709764 +539.3114 1.388921 +539.5122 1.994981 +539.8024 1.106641 +540.0927 48.497728 +540.3161 1.711033 +540.5618 1.491896 +541.0982 3.524874 +542.1045 1.265416 +579.1881 0.465477 +701.1546 5.454153 +702.1473 8.003122 +703.1663 1.125278 +739.059 0.787645 +885.148 1.057017 + +# SampleName = Hispidulin acetate +# InChI = InChI=1S/C22H18O9/c1-11(23)28-15-7-5-14(6-8-15)17-9-16(26)20-18(31-17)10-19(29-12(2)24)21(27-4)22(20)30-13(3)25/h5-10H,1-4H3 +# InChIKey = HIOZFEXHRPPNDN-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = 0 +# MSLevel = MS2 +# IonizedPrecursorMass = 383.075900 +# NumPeaks = 20 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +255.0259 1.370814 +283.0247 22.279034 +284.0279 6.33722 +285.0329 0.756995 +297.0821 1.128163 +325.9239 0.837214 +326.0454 100 +326.2016 1.417276 +326.3578 2.606975 +326.6009 1.218918 +326.8267 0.635107 +327.0526 25.784285 +327.3481 0.589927 +328.0439 2.862943 +341.0677 63.152511 +341.2274 0.937104 +341.3872 1.283216 +341.6358 0.88494 +342.0622 14.040341 +343.076 1.942905 + +# SampleName = Scutellarein tetraacetate +# InChI = InChI=1S/C23H18O10/c1-11(24)29-16-7-5-15(6-8-16)18-9-17(28)21-19(33-18)10-20(30-12(2)25)22(31-13(3)26)23(21)32-14(4)27/h5-10H,1-4H3 +# InChIKey = SRVJEQWEVJCHCF-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 455.101900 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010000000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +287.0563 5.81479 +329.0644 23.906877 +329.2213 0.606617 +329.3957 0.576067 +371.0837 100 +371.2503 1.815744 +371.417 1.95461 +371.6578 1.200923 +372.084 4.142457 +372.3621 0.419767 +395.062 0.648114 +413.0841 43.917458 +413.4943 0.85552 +413.7093 0.633165 +414.1004 16.680397 + +# SampleName = Hispidulin acetate +# InChI = InChI=1S/C22H18O9/c1-11(23)28-15-7-5-14(6-8-15)17-9-16(26)20-18(31-17)10-19(29-12(2)24)21(27-4)22(20)30-13(3)25/h5-10H,1-4H3 +# InChIKey = HIOZFEXHRPPNDN-UHFFFAOYSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 427.099200 +# NumPeaks = 14 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000001000010000000001000100000000000010001000011010001000000110000000001011100000000110011011110011010100101101111000000000000000000000000000 +286.0453 2.498333 +301.0763 18.594787 +301.3766 0.611943 +343.0823 92.102281 +343.2426 1.416471 +343.4562 1.625293 +343.6522 1.184771 +343.8481 0.793885 +344.0798 7.307851 +385.0914 100 +385.4875 1.987073 +385.6951 1.724735 +386.0915 18.858499 +393.4144 0.498489 + +# SampleName = Capreoside +# InChI = InChI=1S/C27H30O15/c1-37-15-3-2-10(4-12(15)29)16-7-14(31)20-13(30)5-11(6-17(20)40-16)39-27-25(36)23(34)22(33)19(42-27)9-38-26-24(35)21(32)18(8-28)41-26/h2-7,18-19,21-30,32-36H,8-9H2,1H3/t18-,19+,21-,22+,23-,24+,25+,26+,27+/m0/s1 +# InChIKey = GHYGFLACCCIQKR-FZDLENLWSA-N +# IsPositiveIonMode = True +# MSLevel = MS2 +# IonizedPrecursorMass = 595.154700 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000010000000001000100000110000011101001011010001000100110000001001011100011000011110011110001011110101101111000000000000000000000000000 +229.0424 1.441293 +257.0455 0.948908 +258.0479 14.858101 +259.0522 0.926955 +286.0453 21.517019 +287.0539 1.229439 +301.0763 100 +301.2264 1.853925 +301.3766 2.397227 +301.6102 1.635939 +301.8105 0.645999 +302.0776 12.293153 +313.0654 0.45413 +463.1198 11.723918 +464.113 4.372347 + +# SampleName = Nodakenin +# InChI = InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 +# InChIKey = HXCGUCZXPFBNRD-DNLMCPORSA-N +# IsPositiveIonMode = False +# MSLevel = MS2 +# IonizedPrecursorMass = 467.150700 +# NumPeaks = 27 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011001000000001000001010100000110000011100001011010001000100110010001001001100011000011110011110011011110101101111000000000000000000000000000 +167.0473 1.290855 +189.0131 0.644977 +211.0349 46.465508 +211.3002 1.003447 +211.4819 0.530623 +212.0412 11.178552 +213.0499 0.676046 +225.0523 1.309394 +226.9737 0.693745 +227.0751 100 +227.2054 1.749019 +227.3358 2.303377 +227.5242 1.177906 +227.7271 0.3982 +228.0753 19.912547 +228.3366 0.498211 +229.0777 3.595062 +245.0847 5.246322 +246.0786 1.649564 +257.0824 1.641991 +258.0849 0.482058 +259.0893 1.043468 +287.0923 1.351287 +317.0964 0.457925 +407.1253 23.183733 +408.1342 6.508556 +409.1443 0.843126 + +# SampleName = Prednisolone_Tebutate +# InChI = InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3 +# InChIKey = HUMXXHTVHHLNRO-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6650640000884778 +# MSLevel = MS2 +# IonizedPrecursorMass = 459.27478 +# NumPeaks = 102 +# MolecularFingerPrint = 000000000000000000000000010000000000000000000000010000000000000001000001010100000000000011100001001010011001100100110100001001111011000101111010111011011110101100111000000000000000000000000000 +57.0693 34.98071 +71.086 34.6432 +81.0731 1.90453 +85.0644 1.03568 +93.0717 1.57883 +95.0882 1.54629 +97.0664 1.30955 +99.0817 100 +101.0633 1.0135 +105.066 1.5757 +107.0906 2.83992 +109.0634 1.30207 +109.1046 1.36861 +119.0891 4.68901 +121.0671 13.21119 +121.1044 1.03881 +125.06 2.07883 +131.0896 2.5675 +133.0679 6.4947 +133.1017 3.33896 +135.0815 10.46046 +137.0929 1.04315 +139.0739 3.41851 +143.0849 1.62006 +145.0657 2.96287 +145.104 2.59402 +147.0813 68.85246 +149.0987 2.15815 +151.0782 2.3081 +157.0944 3.62584 +159.0812 5.70878 +161.0952 6.95516 +163.0725 2.56027 +165.0917 5.12054 +169.0947 1.25338 +171.0814 25.16876 +173.0965 26.66345 +175.118 1.19624 +177.103 1.28303 +179.0879 1.36861 +181.1032 1.57883 +185.0981 7.58438 +187.11 5.19286 +191.1066 3.20878 +195.0789 2.51446 +195.1202 1.95082 +196.0838 1.02821 +197.0963 8.91514 +199.1188 7.22035 +201.092 1.52387 +207.1189 1.36861 +209.0933 6.96239 +210.1055 2.25964 +211.1119 12.34812 +213.1233 3.83317 +219.123 1.02821 +221.0968 7.46866 +222.1076 4.82401 +223.1112 27.96528 +224.117 3.30521 +225.1255 9.0622 +226.1373 1.49759 +227.1051 1.30087 +227.1392 3.00145 +233.135 1.11186 +234.1028 1.21962 +235.1083 4.93009 +237.1262 33.79942 +239.1425 41.44166 +241.148 2.18033 +245.1244 1.53881 +247.1178 5.52073 +248.1166 1.54629 +249.1241 5.13742 +250.1281 1.11716 +251.1075 2.1338 +251.1407 4.43105 +259.113 1.25338 +260.1204 4.00434 +261.1261 5.03134 +261.1634 1.53351 +263.1473 8.7729 +264.1507 2.23939 +265.1144 1.81991 +265.1603 22.73144 +266.1711 3.9055 +267.1716 3.29556 +274.1348 9.52507 +276.1555 1.02097 +277.1613 4.77821 +279.1248 2.79171 +279.1654 19.16345 +283.1657 1.14151 +285.1812 3.60656 +289.1587 33.24494 +295.1636 1.64031 +297.1718 1.53881 +307.171 20.21938 +325.1811 12.83269 +343.1854 1.2946 +405.2397 6.68274 +441.2631 7.16008 + +# SampleName = MEPROBAMATE +# InChI = InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13) +# InChIKey = NPPQSCRMBWNHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.666944000016656 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.13460 +# NumPeaks = 8 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000000001000000000011000000000000000101110101111110001001001010000001110100011010101011101110010000000000000000000000000000 +55.0543 100 +57.07 1.02251 +59.049 4.36018 +62.0234 9.4087 +69.07 22.13107 +71.0857 1.18259 +73.065 1.18459 +97.1025 7.8009 + +# SampleName = MEPROBAMATE +# InChI = InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13) +# InChIKey = NPPQSCRMBWNHMW-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.666944000016656 +# MSLevel = MS2 +# IonizedPrecursorMass = 219.13460 +# NumPeaks = 6 +# MolecularFingerPrint = 000000000000000000000010000000000000000000100000000000000000000001000000000001000000000011000000000000000101110101111110001001001010000001110100011010101011101110010000000000000000000000000000 +53.0393 4.85898 +55.0545 100 +59.0499 2.0423 +62.0237 14.69782 +67.0536 1.89645 +69.0699 4.08541 + +# SampleName = Apomorphine +# InChI = InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 +# InChIKey = VMWNQDUVQKEIOC-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6652160000157892 +# MSLevel = MS2 +# IonizedPrecursorMass = 268.13387 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000001001000000000110000101000010110001000001110110100110011111010000011100011101101011011111111111000000000000000000000000000 +219.0803 1.71825 +237.0908 8.43424 +268.1319 100 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6609960000218962 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.10290 +# NumPeaks = 39 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +51.0243 6.46923 +54.0344 1.12731 +56.0503 21.67692 +58.0655 2.28308 +63.0234 1.055 +65.0384 14.03846 +66.0401 1.49423 +67.0187 1.02346 +68.0495 1.015 +76.0312 1.15423 +77.0392 100 +78.0457 7.39231 +79.0542 5.64615 +80.0507 1.13692 +81.0456 2.10654 +82.0292 1.53769 +89.0396 6.53077 +90.0448 5.12308 +91.0547 15.22692 +92.0508 2.55308 +93.0583 2.39154 +95.0508 20.43846 +101.0393 1.06962 +102.0468 5.30769 +103.0543 7.13846 +104.0502 17.09615 +105.0489 1.555 +106.0646 5.16923 +115.0547 12.66538 +116.0546 1.63192 +117.0588 5.45769 +118.0656 5.92308 +119.0572 1.40115 +128.0509 4.10385 +129.0553 1.21615 +130.0654 10 +131.0611 11.32692 +132.0667 1.99769 +145.0754 2.52923 + +# SampleName = 4mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = RGXLMLZPWKONOH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 4 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.788455 100 +168.962542 6.345751 +218.792768 6.783978 +298.857901 13.765324 + +# SampleName = 4mPFOA +# InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25) +# InChIKey = RGXLMLZPWKONOH-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 33.57342800001106 +# MSLevel = MS2 +# IonizedPrecursorMass = 413 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000001000000000000000000000001000000000000000000000000000000000000000110000100000000001001000000010000100000000000000100101000010000000000000000000000000000 +118.75114 100 +304.837319 13.861536 +366.781765 13.085437 +368.919874 22.968887 +394.666904 25.438719 + +# SampleName = Tetracaine +# InChI = InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +# InChIKey = GKCBAIGFKIBETG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6659919999947306 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.19172 +# NumPeaks = 21 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100110001001010000100010000101101110100011001000001101001001101001111101111111111111000000000000000000000000000 +57.0671 5.24986 +65.0387 21.23793 +70.0655 8.86286 +72.0816 66.5247 +77.0403 1.32467 +79.0553 4.98438 +91.0558 3.43839 +92.0506 100 +93.0627 3.29926 +94.0668 2.86059 +104.0515 2.11102 +105.0587 42.19194 +106.0664 16.72345 +110.0609 9.39239 +118.0664 8.06644 +119.0766 4.9134 +120.0459 57.09824 +132.0825 2.49148 +133.0878 3.83731 +148.1143 4.17376 +176.1087 84.05735 + +# SampleName = N-type ceramide[N(17:0)S(18:1)]; [M-H]-; CER[N(17:0)S(18:1)] +# InChI = InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+ +# InChIKey = ICWGMOFDULMCFL-SJCQXOIGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -20.469068000011248 +# MSLevel = MS2 +# IonizedPrecursorMass = 550.5 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000101000100000011110010001000010001111101111110000001011011000001100000011010011011111110010000000000000000000000000000 +237.3 10 +251.3 20 +263.3 30 +268.3 30 +269.3 40 +294.3 100 +310.3 20 +502.5 20 +520.5 90 +532.5 10 + +# SampleName = Tetracaine +# InChI = InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +# InChIKey = GKCBAIGFKIBETG-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6659919999947306 +# MSLevel = MS2 +# IonizedPrecursorMass = 265.19172 +# NumPeaks = 3 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000000000000010000000100110001001010000100010000101101110100011001000001101001001101001111101111111111111000000000000000000000000000 +72.0806 9.23716 +176.1067 100 +220.1327 9.56812 + +# SampleName = Antipyrine +# InChI = InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +# InChIKey = VEQOALNAAJBPNY-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.6609960000218962 +# MSLevel = MS2 +# IonizedPrecursorMass = 189.10290 +# NumPeaks = 43 +# MolecularFingerPrint = 000000000000000000000000000000000000000000001000000100000000010000000000001100010010000000011111101000000000010100001001110100100000101010000111000111000101010111111000000000000000000000000000 +51.0244 2.04921 +56.0505 29.74293 +58.0658 6.45244 +65.0387 14.86596 +68.0503 1.41168 +69.0574 1.9989 +77.0397 100 +78.0468 6.60301 +79.0553 12.42747 +80.0508 1.4484 +81.046 4.95042 +82.0305 1.30701 +89.0395 2.63937 +90.0458 4.30775 +91.0553 18.62651 +92.051 4.01763 +93.0592 3.5292 +94.0664 1.83548 +95.0525 25.67389 +96.0628 1.42563 +98.0615 3.66434 +102.0481 5.21851 +103.0551 11.35145 +104.0508 29.83107 +105.0565 3.31877 +106.066 24.27102 +115.0554 18.26295 +116.0573 2.58465 +117.0612 12.93794 +118.0662 10.98054 +119.0646 2.30077 +120.0812 1.83548 +128.0515 5.44987 +129.058 4.78516 +130.0664 23.40801 +131.0626 23.90746 +132.069 8.67793 +133.0577 1.35145 +143.0742 1.97723 +144.0811 3.50569 +145.0764 10.80426 +146.0724 2.7231 +147.092 1.97943 + +# SampleName = N-type ceramide[N(17:0)S(18:1)]; [M-H]-; CER[N(17:0)S(18:1)] +# InChI = InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+ +# InChIKey = ICWGMOFDULMCFL-SJCQXOIGSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 1007.2309319999704 +# MSLevel = MS2 +# NumPeaks = 10 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000010000000000000000000000101000100000011110010001000010001111101111110000001011011000001100000011010011011111110010000000000000000000000000000 +237.3 10 +251.3 20 +263.3 30 +268.3 30 +269.3 40 +294.3 100 +310.3 20 +502.5 20 +520.5 90 +532.5 10 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 15 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +74.006088 2.162671 +84.044411 100 +84.080742 18.074964 +85.084183 6.939245 +102.000954 2.339866 +102.054886 23.88648 +109.71196 2.569104 +130.049835 32.743195 +130.086166 18.129384 +131.089401 11.342513 +135.906189 1.95937 +148.042542 12.655329 +148.060272 6.886555 +299.230957 5.612138 +299.246643 3.155358 + +# SampleName = Glutamic acid +# InChI = InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +# InChIKey = WHUUTDBJXJRKMK-UHFFFAOYSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.006232000004047222 +# MSLevel = MS2 +# IonizedPrecursorMass = 148.06044 +# NumPeaks = 11 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000001000000000000000000000000000001000001100010000000010000001100000100011001000011000100110000011100100111111010010000000000000000000000000000 +68.253212 7.878384 +130.049805 67.904106 +131.089371 11.38922 +148.060425 100 +148.115906 10.127898 +232.546371 7.721614 +291.586548 8.237167 +299.222931 8.405906 +299.232391 21.503138 +299.246124 17.790553 +299.268677 15.876699 + +# SampleName = Aspartic acid +# InChI = InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +# InChIKey = CKLJMWTZIZZHCS-UHFFFAOYSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = -0.0017040000273027545 +# MSLevel = MS2 +# IonizedPrecursorMass = 132.03023 +# NumPeaks = 5 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000011000000000000000000000000000001000001000010100000010000001100000000011001000011000100110000010100100111111010010000000000000000000000000000 +88.04097 20.034997 +115.004219 4.018045 +132.030899 100 +299.170715 2.64308 +299.182648 2.478522 + +# SampleName = beta-Nicotinamide adenine dinucleotide +# InChI = InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +# InChIKey = BAWFJGJZGIEFAR-NNYOXOHSSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MassError = 0.002195999968535034 +# MSLevel = MS2 +# IonizedPrecursorMass = 664.11640 +# NumPeaks = 12 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001100001001000010010001001001011110011100011110011110011001100110100001011110111100111101111110111110101111011111011111000000000000000000000000000 +208.947876 6.508112 +220.577713 9.284109 +265.644653 9.271536 +354.877655 7.117111 +360.126404 7.86751 +420.987183 7.321667 +428.038086 15.188956 +431.578094 7.345755 +524.054016 100 +542.065186 60.959275 +609.448792 6.714227 +642.92981 7.283177 + +# SampleName = Adenosine 5'-triphosphate +# InChI = InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +# InChIKey = ZKHQWZAMYRWXGA-KQYNXXCUSA-N +# IsPositiveIonMode = False +# PrecursorIonMode = -1 +# MassError = 11.530538000044999 +# MSLevel = MS2 +# IonizedPrecursorMass = 506.000000 +# NumPeaks = 23 +# MolecularFingerPrint = 000000000000000000000000000010000000010000100001000011001000010010001001001010110011100011110011110011001100110100001001110111100111101111110111010101111011111011111000000000000000000000000000 +146.760803 0.00409 +158.863541 3.914826 +174.988785 0.236682 +176.86879 3.535189 +213.986725 0.557001 +221.040161 0.013311 +238.968063 0.317623 +246.315948 0.010818 +255.020615 0.008594 +256.81839 0.006666 +272.997314 3.342773 +290.948425 0.020233 +293.975342 0.005149 +310.121033 0.140673 +352.95282 0.204904 +370.934814 1.927318 +390.057556 0.019243 +408.000305 100 +409.028381 0.00369 +426.126343 0.288345 +470.057434 0.008561 +487.989319 3.390042 +585.88446 0.004563 + +# SampleName = Epicholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-LNXFVTSZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.300000 +# NumPeaks = 305 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +38.599998 0.021867 +38.900002 0.021867 +39.099998 0.021867 +40.299999 0.043735 +40.599998 0.043735 +40.900002 0.065602 +41.199999 0.131205 +42.299999 0.021867 +42.950001 0.306145 +43.366667 0.393615 +43.900002 0.065602 +45.200001 0.021867 +52.400002 0.021867 +52.900002 0.043735 +53.200001 0.043735 +53.400002 0.021867 +53.599998 0.021867 +53.799999 0.065602 +55.105236 4.176689 +55.700001 0.131205 +57.121778 9.840367 +58.099998 0.065602 +58.549999 0.043735 +63.5 0.021867 +64.199997 0.021867 +64.400002 0.043735 +64.850002 0.131205 +65.25 0.131205 +67.111189 18.7623 +69.145026 25.060136 +70.400002 0.306145 +71.154724 5.554341 +71.800003 0.065602 +72.400002 0.021867 +72.900002 0.021867 +73.099998 0.065602 +73.300003 0.065602 +75.800003 0.021867 +76.5 0.08747 +77.018182 0.240542 +79.046875 4.898316 +81.120388 68.860704 +83.123917 24.229171 +85.085294 1.486989 +85.950001 0.043735 +86.900002 0.021867 +88.400002 0.021867 +88.875002 0.08747 +89.199999 0.065602 +89.699997 0.021867 +90.387502 0.17494 +90.599998 0.109337 +90.800003 0.590422 +92 0.34988 +93.094848 22.917122 +95.081981 100 +97.15728 11.414826 +97.950001 0.043735 +98.699997 0.021867 +99 0.043735 +99.199997 0.08747 +99.599998 0.021867 +100.699997 0.021867 +102.800003 0.021867 +103.199997 0.021867 +103.566666 0.131205 +104.199997 0.109337 +105.058823 1.486989 +107.050951 23.004592 +109.111612 60.638531 +111.081538 4.264159 +111.800003 0.021867 +113.099998 0.065602 +114.300003 0.021867 +117.099998 0.08747 +117.800003 0.043735 +118 0.065602 +118.224998 0.08747 +119.103704 2.361688 +121.113421 19.877542 +123.100873 17.537721 +124 0.131205 +124.400002 0.021867 +124.599998 0.065602 +124.911112 0.393615 +125.199997 0.26241 +127.800003 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0.043735 +270.899994 0.021867 +271.200012 0.043735 +271.650009 0.043735 +272.100006 0.021867 +272.399994 0.065602 +272.799988 0.021867 +273 0.109337 +273.262497 0.17494 +273.650009 0.08747 +273.899994 0.021867 +274.600006 0.021867 +274.799988 0.021867 +275.175011 0.26241 +275.488235 0.371747 +276.399994 0.043735 +277.100006 0.021867 +279.150009 0.043735 +283 0.021867 +283.899994 0.021867 +284.899994 0.043735 +285.299988 0.021867 +285.5 0.043735 +286 0.065602 +286.200012 0.043735 +286.449997 0.043735 +286.799988 0.021867 +287 0.109337 +287.5 0.153072 +287.783325 0.131205 +288.700012 0.021867 +288.899994 0.021867 +289.41818 0.481085 +293.100006 0.021867 +296.899994 0.021867 +299.100006 0.021867 +300.100006 0.065602 +300.899994 0.065602 +301.200012 0.109337 +301.5 0.109337 +303.449997 0.08747 +308.600006 0.021867 +309.200012 0.021867 +311 0.021867 +313.050003 0.043735 +314.399994 0.021867 +314.650009 0.043735 +315.369998 0.43735 +324.799988 0.021867 +327.5 0.043735 +328.600006 0.021867 +329.299988 0.021867 +334.100006 0.021867 +339.5 0.021867 +341.299988 0.021867 +342 0.021867 +342.75 0.043735 +343 0.021867 +343.399994 0.065602 +352.700012 0.021867 +353.299988 0.021867 +355.600006 0.021867 +356.100006 0.021867 +356.600006 0.021867 +356.799988 0.021867 +370.5 0.065602 +371.502247 1.946206 +387.700012 0.021867 +394.600006 0.021867 + +# SampleName = Epicholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-LNXFVTSZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.300000 +# NumPeaks = 109 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +81.199997 0.091408 +95.400002 0.182815 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0.091408 +207.259998 0.457038 +207.699997 0.182815 +217.600006 0.274223 +218.699997 0.091408 +218.899994 0.182815 +219.399999 0.274223 +220 0.091408 +221.100006 0.182815 +221.300003 0.091408 +221.600006 0.091408 +231 0.091408 +231.300003 0.182815 +232.949997 0.182815 +233.199997 0.091408 +234.899999 0.274223 +235.199997 0.182815 +235.399994 0.091408 +237.199997 0.091408 +239 0.091408 +241.100006 0.091408 +245 0.091408 +247.259998 0.457038 +247.600006 0.091408 +247.899994 0.091408 +249.199997 0.182815 +251 0.091408 +259.100006 0.091408 +259.349991 0.182815 +259.700012 0.091408 +261.100006 0.091408 +261.324989 0.365631 +265.100006 0.091408 +267.100006 0.091408 +273.100006 0.091408 +275.200012 0.091408 +275.799988 0.091408 +279 0.091408 +280.100006 0.091408 +287.100006 0.091408 +287.799988 0.091408 +298.100006 0.091408 +314.899994 0.091408 +315.100006 0.091408 +315.299988 0.274223 +329.5 0.091408 +339.700012 0.091408 +341.200012 0.091408 +343.299988 0.091408 +354 0.091408 +354.5 0.091408 +355.100006 0.274223 +355.299988 0.091408 +369.600006 0.091408 +370 0.365631 +371.500274 100 +372.299988 0.091408 + +# SampleName = Epicholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-LNXFVTSZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.300000 +# NumPeaks = 269 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +41.400002 0.010867 +42.299999 0.021734 +43.15 0.043469 +54.299999 0.010867 +54.950001 0.043469 +55.299999 0.010867 +55.5 0.010867 +56.35 0.021734 +57.12 0.108672 +57.400002 0.043469 +64.900002 0.010867 +66 0.010867 +66.199997 0.021734 +66.475 0.043469 +67.022222 0.19561 +68.400002 0.032602 +68.883335 0.130406 +69.358335 0.130406 +70.199997 0.021734 +70.400002 0.010867 +70.800003 0.032602 +71 0.054336 +71.349999 0.086938 +72.199997 0.010867 +72.699997 0.010867 +77.599998 0.010867 +78.400002 0.010867 +78.900002 0.010867 +79.149998 0.021734 +79.400002 0.010867 +79.599998 0.010867 +80.199997 0.054336 +81.11068 2.238644 +82 0.010867 +82.328573 0.07607 +83.132259 1.01065 +83.900002 0.021734 +84.099998 0.010867 +84.400002 0.021734 +84.699997 0.032602 +84.900002 0.032602 +85.099998 0.07607 +85.599998 0.032602 +87 0.010867 +89.099998 0.021734 +90.649998 0.021734 +91.800003 0.021734 +92 0.010867 +93.199997 0.108672 +93.400002 0.130406 +93.862502 0.086938 +95.067049 7.585308 +97.054225 1.543143 +97.900002 0.010867 +98.199997 0.010867 +98.400002 0.010867 +98.674997 0.043469 +99.074999 0.086938 +104 0.010867 +104.599998 0.010867 +104.900002 0.021734 +106 0.032602 +106.5 0.065203 +107.019047 0.456423 +107.649998 0.043469 +108 0.054336 +109.100344 6.313845 +110.372224 0.19561 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+371.510411 100 +372.899994 0.021734 + +# SampleName = Epicholestanol +# InChI = InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1 +# InChIKey = QYIXCDOBOSTCEI-LNXFVTSZSA-N +# IsPositiveIonMode = True +# PrecursorIonMode = 1 +# MSLevel = MS2 +# IonizedPrecursorMass = 371.300000 +# NumPeaks = 282 +# MolecularFingerPrint = 000000000000000000000000000000000000000000000000000000000000000001000000010000000000000001100001000010011001000100110100000001111001000000101010101011010010100100111000000000000000000000000000 +33.099998 0.035186 +39.200001 0.035186 +40.900002 0.035186 +41.200001 0.070373 +41.599998 0.035186 +42.975 0.140746 +43.299999 0.140746 +52.599998 0.035186 +53.900002 0.035186 +54.200001 0.070373 +55.050001 0.844476 +56 0.105559 +56.400002 0.175932 +57.152586 4.081633 +58.400002 0.035186 +64.099998 0.422238 +65.25 0.070373 +65.5 0.035186 +66 0.105559 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